diff --git a/README.md b/README.md new file mode 100644 index 0000000..4b348e3 --- /dev/null +++ b/README.md @@ -0,0 +1,44 @@ +# Implementation of the DSSP approach for secondary structure assignation + +Attempt to implement the historic 1983 version of DSSP (Define Secondary Structure of Proteins): Dictionary of protein secondary structure: pattern recognition of hydrogen-bonded and geometrical features. Kabsch W, Sander C, Biopolymers. 1983 222577-2637. PMID: 6667333; UI: 84128824. + +## Getting Started + +These instructions will get you a copy of the project up and running on your local machine for development and testing purposes. See deployment for notes on how to deploy the project on a live system. + +### Prerequisites + +You need to have **Python 3** and **Conda** on your machine, as it will be used to deploy the running environnement of DSSP. +This program has been tested for Python 3.7.4. + +### Installing + +Use conda to create the environnement +``` +conda env create --file environment.yml +``` + +Load your environnement + +``` +conda activate dssp +``` + +You should be ready to run the program, by calling, for example +``` +python3 src/dssp.py data/1est.pdb +``` + +## Author + +* **FOREST Thomas** - *M2BI* - [Univ-Paris-Diderot.fr](https://www.univ-paris-diderot.fr/) - thomas.forest@etu.univ-paris-diderot.fr + +## License + +This project is licensed under the MIT License - see the [LICENSE.md](LICENSE.md) file for details + +## Acknowledgments + +* Hat tip to anyone whose code was used +* Inspiration +* etc \ No newline at end of file diff --git a/bin/reduce.3.23.130521.linuxi386 b/bin/reduce.3.23.130521.linuxi386 deleted file mode 100755 index 88604f1..0000000 Binary files a/bin/reduce.3.23.130521.linuxi386 and /dev/null differ diff --git a/data/1bta.pdb b/data/1bta.pdb deleted file mode 100644 index c61e5a0..0000000 --- a/data/1bta.pdb +++ /dev/null @@ -1,1580 +0,0 @@ -HEADER RIBONUCLEASE INHIBITOR 09-MAY-94 1BTA -TITLE THREE-DIMENSIONAL SOLUTION STRUCTURE AND 13C ASSIGNMENTS OF -TITLE 2 BARSTAR USING NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY -COMPND MOL_ID: 1; -COMPND 2 MOLECULE: BARSTAR; -COMPND 3 CHAIN: A; -COMPND 4 ENGINEERED: YES -SOURCE MOL_ID: 1; -SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; -SOURCE 3 ORGANISM_TAXID: 1390 -KEYWDS RIBONUCLEASE INHIBITOR -EXPDTA SOLUTION NMR -AUTHOR M.J.LUBIENSKI,M.BYCROFT,S.M.V.FREUND,A.R.FERSHT -REVDAT 2 24-FEB-09 1BTA 1 VERSN -REVDAT 1 31-JUL-94 1BTA 0 -JRNL AUTH M.J.LUBIENSKI,M.BYCROFT,S.M.FREUND,A.R.FERSHT -JRNL TITL THREE-DIMENSIONAL SOLUTION STRUCTURE AND 13C -JRNL TITL 2 ASSIGNMENTS OF BARSTAR USING NUCLEAR MAGNETIC -JRNL TITL 3 RESONANCE SPECTROSCOPY. -JRNL REF BIOCHEMISTRY V. 33 8866 1994 -JRNL REFN ISSN 0006-2960 -JRNL PMID 8043574 -JRNL DOI 10.1021/BI00196A003 -REMARK 1 -REMARK 1 REFERENCE 1 -REMARK 1 AUTH R.W.HARTLEY -REMARK 1 TITL BARNASE AND BARSTAR: TWO SMALL PROTEINS TO FOLD -REMARK 1 TITL 2 AND FIT TOGETHER -REMARK 1 REF TRENDS BIOCHEM.SCI. V. 14 450 1989 -REMARK 1 REFN ISSN 0968-0004 -REMARK 2 -REMARK 2 RESOLUTION. NOT APPLICABLE. -REMARK 3 -REMARK 3 REFINEMENT. -REMARK 3 PROGRAM : X-PLOR -REMARK 3 AUTHORS : BRUNGER -REMARK 3 -REMARK 3 OTHER REFINEMENT REMARKS: NULL -REMARK 4 -REMARK 4 1BTA COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 -REMARK 100 -REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. -REMARK 210 -REMARK 210 EXPERIMENTAL DETAILS -REMARK 210 EXPERIMENT TYPE : NMR -REMARK 210 TEMPERATURE (KELVIN) : NULL -REMARK 210 PH : NULL -REMARK 210 IONIC STRENGTH : NULL -REMARK 210 PRESSURE : NULL -REMARK 210 SAMPLE CONTENTS : NULL -REMARK 210 -REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL -REMARK 210 SPECTROMETER FIELD STRENGTH : NULL -REMARK 210 SPECTROMETER MODEL : NULL -REMARK 210 SPECTROMETER MANUFACTURER : NULL -REMARK 210 -REMARK 210 STRUCTURE DETERMINATION. -REMARK 210 SOFTWARE USED : NULL -REMARK 210 METHOD USED : NULL -REMARK 210 -REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL -REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 -REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL -REMARK 210 -REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL -REMARK 210 -REMARK 210 REMARK: NULL -REMARK 215 -REMARK 215 NMR STUDY -REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION -REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT -REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON -REMARK 215 THESE RECORDS ARE MEANINGLESS. -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: TORSION ANGLES -REMARK 500 -REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: -REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; -REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 STANDARD TABLE: -REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) -REMARK 500 -REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- -REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 -REMARK 500 -REMARK 500 M RES CSSEQI PSI PHI -REMARK 500 PRO A 27 -179.66 -57.36 -REMARK 500 TYR A 30 105.85 -38.41 -REMARK 500 GLU A 32 3.60 50.07 -REMARK 500 TRP A 44 -66.63 177.13 -REMARK 500 LEU A 62 -32.03 -33.51 -REMARK 500 GLU A 64 106.99 -12.37 -REMARK 500 ASN A 65 32.13 73.69 -REMARK 500 ASP A 83 65.33 -109.29 -REMARK 500 THR A 85 98.90 -52.92 -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: PLANAR GROUPS -REMARK 500 -REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL -REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE -REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN -REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS -REMARK 500 AN RMSD GREATER THAN THIS VALUE -REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; -REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 M RES CSSEQI RMS TYPE -REMARK 500 ARG A 11 0.17 SIDE_CHAIN -REMARK 500 ARG A 54 0.31 SIDE_CHAIN -REMARK 500 ARG A 75 0.11 SIDE_CHAIN -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 900 -REMARK 900 RELATED ENTRIES -REMARK 900 RELATED ID: 1BTB RELATED DB: PDB -DBREF 1BTA A 1 89 UNP P11540 BARS_BACAM 1 89 -SEQRES 1 A 89 LYS LYS ALA VAL ILE ASN GLY GLU GLN ILE ARG SER ILE -SEQRES 2 A 89 SER ASP LEU HIS GLN THR LEU LYS LYS GLU LEU ALA LEU -SEQRES 3 A 89 PRO GLU TYR TYR GLY GLU ASN LEU ASP ALA LEU TRP ASP -SEQRES 4 A 89 CYS LEU THR GLY TRP VAL GLU TYR PRO LEU VAL LEU GLU -SEQRES 5 A 89 TRP ARG GLN PHE GLU GLN SER LYS GLN LEU THR GLU ASN -SEQRES 6 A 89 GLY ALA GLU SER VAL LEU GLN VAL PHE ARG GLU ALA LYS -SEQRES 7 A 89 ALA GLU GLY CYS ASP ILE THR ILE ILE LEU SER -HELIX 1 H1 SER A 14 ALA A 25 1 12 -HELIX 2 H2 ASN A 33 GLY A 43 1 11 -HELIX 3 H3 PHE A 56 THR A 63 1 8 -HELIX 4 H4 GLU A 68 GLY A 81 1 14 -SHEET 1 SH1 3 LYS A 1 ASN A 6 0 -SHEET 2 SH1 3 LEU A 49 ARG A 54 1 -SHEET 3 SH1 3 ASP A 83 SER A 89 1 -CISPEP 1 TYR A 47 PRO A 48 0 0.92 -CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 -ORIGX1 1.000000 0.000000 0.000000 0.00000 -ORIGX2 0.000000 1.000000 0.000000 0.00000 -ORIGX3 0.000000 0.000000 1.000000 0.00000 -SCALE1 1.000000 0.000000 0.000000 0.00000 -SCALE2 0.000000 1.000000 0.000000 0.00000 -SCALE3 0.000000 0.000000 1.000000 0.00000 -ATOM 1 N LYS A 1 -8.655 5.770 8.371 1.00 1.40 N -ATOM 2 CA LYS A 1 -7.542 5.187 9.163 1.00 0.52 C -ATOM 3 C LYS A 1 -6.210 5.619 8.561 1.00 0.39 C -ATOM 4 O LYS A 1 -6.156 6.468 7.693 1.00 0.33 O -ATOM 5 CB LYS A 1 -7.641 3.666 9.159 1.00 1.53 C -ATOM 6 CG LYS A 1 -7.750 3.179 10.602 1.00 2.38 C -ATOM 7 CD LYS A 1 -9.158 3.466 11.126 1.00 3.11 C -ATOM 8 CE LYS A 1 -9.145 4.744 11.965 1.00 3.58 C -ATOM 9 NZ LYS A 1 -9.497 4.416 13.375 1.00 4.21 N -ATOM 10 H1 LYS A 1 -8.409 6.745 8.105 1.00 1.94 H -ATOM 11 H2 LYS A 1 -8.809 5.202 7.514 1.00 2.04 H -ATOM 12 H3 LYS A 1 -9.523 5.775 8.942 1.00 1.89 H -ATOM 13 HA LYS A 1 -7.604 5.545 10.180 1.00 1.19 H -ATOM 14 HB2 LYS A 1 -8.516 3.361 8.603 1.00 1.84 H -ATOM 15 HB3 LYS A 1 -6.756 3.246 8.705 1.00 2.02 H -ATOM 16 HG2 LYS A 1 -7.558 2.117 10.640 1.00 2.57 H -ATOM 17 HG3 LYS A 1 -7.025 3.703 11.212 1.00 2.64 H -ATOM 18 HD2 LYS A 1 -9.833 3.592 10.290 1.00 3.38 H -ATOM 19 HD3 LYS A 1 -9.491 2.640 11.735 1.00 3.41 H -ATOM 20 HE2 LYS A 1 -8.160 5.186 11.934 1.00 3.84 H -ATOM 21 HE3 LYS A 1 -9.866 5.442 11.568 1.00 3.71 H -ATOM 22 HZ1 LYS A 1 -9.394 3.393 13.530 1.00 4.40 H -ATOM 23 HZ2 LYS A 1 -8.864 4.932 14.019 1.00 4.64 H -ATOM 24 HZ3 LYS A 1 -10.481 4.694 13.559 1.00 4.45 H -ATOM 25 N LYS A 2 -5.128 5.066 9.028 1.00 0.51 N -ATOM 26 CA LYS A 2 -3.813 5.485 8.490 1.00 0.44 C -ATOM 27 C LYS A 2 -2.931 4.277 8.172 1.00 0.41 C -ATOM 28 O LYS A 2 -3.040 3.218 8.757 1.00 0.58 O -ATOM 29 CB LYS A 2 -3.138 6.383 9.534 1.00 0.63 C -ATOM 30 CG LYS A 2 -1.624 6.134 9.604 1.00 1.04 C -ATOM 31 CD LYS A 2 -0.967 7.224 10.453 1.00 0.93 C -ATOM 32 CE LYS A 2 0.116 7.929 9.634 1.00 0.63 C -ATOM 33 NZ LYS A 2 1.057 8.630 10.551 1.00 1.43 N -ATOM 34 H LYS A 2 -5.180 4.399 9.744 1.00 0.70 H -ATOM 35 HA LYS A 2 -3.967 6.055 7.587 1.00 0.38 H -ATOM 36 HB2 LYS A 2 -3.311 7.411 9.268 1.00 1.42 H -ATOM 37 HB3 LYS A 2 -3.580 6.180 10.499 1.00 1.18 H -ATOM 38 HG2 LYS A 2 -1.438 5.168 10.051 1.00 1.70 H -ATOM 39 HG3 LYS A 2 -1.208 6.157 8.608 1.00 1.84 H -ATOM 40 HD2 LYS A 2 -1.716 7.942 10.757 1.00 1.28 H -ATOM 41 HD3 LYS A 2 -0.521 6.777 11.329 1.00 1.30 H -ATOM 42 HE2 LYS A 2 0.660 7.199 9.052 1.00 1.03 H -ATOM 43 HE3 LYS A 2 -0.343 8.648 8.971 1.00 0.93 H -ATOM 44 HZ1 LYS A 2 0.538 8.961 11.391 1.00 1.83 H -ATOM 45 HZ2 LYS A 2 1.809 7.974 10.844 1.00 1.98 H -ATOM 46 HZ3 LYS A 2 1.480 9.442 10.061 1.00 1.99 H -ATOM 47 N ALA A 3 -2.040 4.474 7.250 1.00 0.27 N -ATOM 48 CA ALA A 3 -1.086 3.403 6.848 1.00 0.30 C -ATOM 49 C ALA A 3 0.316 4.013 6.751 1.00 0.30 C -ATOM 50 O ALA A 3 0.469 5.207 6.586 1.00 0.54 O -ATOM 51 CB ALA A 3 -1.491 2.834 5.486 1.00 0.34 C -ATOM 52 H ALA A 3 -1.991 5.353 6.827 1.00 0.25 H -ATOM 53 HA ALA A 3 -1.088 2.618 7.589 1.00 0.34 H -ATOM 54 HB1 ALA A 3 -2.257 3.457 5.050 1.00 1.08 H -ATOM 55 HB2 ALA A 3 -0.630 2.813 4.834 1.00 1.05 H -ATOM 56 HB3 ALA A 3 -1.871 1.831 5.612 1.00 1.07 H -ATOM 57 N VAL A 4 1.342 3.214 6.860 1.00 0.30 N -ATOM 58 CA VAL A 4 2.725 3.769 6.780 1.00 0.27 C -ATOM 59 C VAL A 4 3.643 2.773 6.074 1.00 0.26 C -ATOM 60 O VAL A 4 3.842 1.667 6.535 1.00 0.33 O -ATOM 61 CB VAL A 4 3.250 4.021 8.194 1.00 0.30 C -ATOM 62 CG1 VAL A 4 4.617 4.709 8.122 1.00 0.35 C -ATOM 63 CG2 VAL A 4 2.262 4.915 8.946 1.00 0.35 C -ATOM 64 H VAL A 4 1.206 2.255 6.999 1.00 0.50 H -ATOM 65 HA VAL A 4 2.710 4.699 6.231 1.00 0.27 H -ATOM 66 HB VAL A 4 3.351 3.078 8.712 1.00 0.32 H -ATOM 67 HG11 VAL A 4 4.554 5.568 7.472 1.00 1.08 H -ATOM 68 HG12 VAL A 4 4.912 5.026 9.111 1.00 1.02 H -ATOM 69 HG13 VAL A 4 5.350 4.015 7.733 1.00 1.13 H -ATOM 70 HG21 VAL A 4 1.782 5.587 8.250 1.00 1.05 H -ATOM 71 HG22 VAL A 4 1.514 4.300 9.425 1.00 0.98 H -ATOM 72 HG23 VAL A 4 2.791 5.488 9.694 1.00 1.11 H -ATOM 73 N ILE A 5 4.210 3.153 4.961 1.00 0.23 N -ATOM 74 CA ILE A 5 5.117 2.213 4.245 1.00 0.23 C -ATOM 75 C ILE A 5 6.570 2.567 4.552 1.00 0.25 C -ATOM 76 O ILE A 5 7.176 3.388 3.893 1.00 0.27 O -ATOM 77 CB ILE A 5 4.879 2.300 2.742 1.00 0.23 C -ATOM 78 CG1 ILE A 5 3.360 2.231 2.478 1.00 0.23 C -ATOM 79 CG2 ILE A 5 5.620 1.142 2.061 1.00 0.24 C -ATOM 80 CD1 ILE A 5 3.034 1.246 1.346 1.00 0.22 C -ATOM 81 H ILE A 5 4.044 4.052 4.602 1.00 0.24 H -ATOM 82 HA ILE A 5 4.920 1.205 4.580 1.00 0.23 H -ATOM 83 HB ILE A 5 5.268 3.239 2.372 1.00 0.25 H -ATOM 84 HG12 ILE A 5 2.860 1.912 3.380 1.00 0.25 H -ATOM 85 HG13 ILE A 5 3.005 3.214 2.207 1.00 0.27 H -ATOM 86 HG21 ILE A 5 6.584 1.008 2.531 1.00 1.02 H -ATOM 87 HG22 ILE A 5 5.042 0.236 2.162 1.00 1.06 H -ATOM 88 HG23 ILE A 5 5.758 1.366 1.015 1.00 1.03 H -ATOM 89 HD11 ILE A 5 3.776 1.335 0.567 1.00 1.05 H -ATOM 90 HD12 ILE A 5 3.039 0.238 1.736 1.00 1.01 H -ATOM 91 HD13 ILE A 5 2.058 1.473 0.942 1.00 1.05 H -ATOM 92 N ASN A 6 7.134 1.947 5.547 1.00 0.27 N -ATOM 93 CA ASN A 6 8.545 2.232 5.905 1.00 0.31 C -ATOM 94 C ASN A 6 9.466 1.399 5.009 1.00 0.31 C -ATOM 95 O ASN A 6 9.611 0.207 5.189 1.00 0.35 O -ATOM 96 CB ASN A 6 8.759 1.859 7.370 1.00 0.37 C -ATOM 97 CG ASN A 6 8.067 2.890 8.264 1.00 0.65 C -ATOM 98 OD1 ASN A 6 7.534 3.869 7.782 1.00 1.48 O -ATOM 99 ND2 ASN A 6 8.054 2.711 9.557 1.00 1.13 N -ATOM 100 H ASN A 6 6.628 1.287 6.062 1.00 0.28 H -ATOM 101 HA ASN A 6 8.751 3.283 5.764 1.00 0.32 H -ATOM 102 HB2 ASN A 6 8.338 0.881 7.556 1.00 0.46 H -ATOM 103 HB3 ASN A 6 9.810 1.847 7.587 1.00 0.35 H -ATOM 104 HD21 ASN A 6 8.484 1.922 9.947 1.00 1.84 H -ATOM 105 HD22 ASN A 6 7.613 3.366 10.138 1.00 1.23 H -ATOM 106 N GLY A 7 10.078 2.017 4.035 1.00 0.33 N -ATOM 107 CA GLY A 7 10.976 1.261 3.114 1.00 0.36 C -ATOM 108 C GLY A 7 12.182 0.718 3.879 1.00 0.35 C -ATOM 109 O GLY A 7 12.583 -0.414 3.694 1.00 0.46 O -ATOM 110 H GLY A 7 9.938 2.978 3.900 1.00 0.36 H -ATOM 111 HA2 GLY A 7 10.428 0.436 2.685 1.00 0.39 H -ATOM 112 HA3 GLY A 7 11.318 1.915 2.327 1.00 0.41 H -ATOM 113 N GLU A 8 12.767 1.509 4.735 1.00 0.38 N -ATOM 114 CA GLU A 8 13.946 1.022 5.505 1.00 0.43 C -ATOM 115 C GLU A 8 13.659 -0.390 6.019 1.00 0.39 C -ATOM 116 O GLU A 8 14.559 -1.170 6.260 1.00 0.45 O -ATOM 117 CB GLU A 8 14.207 1.950 6.696 1.00 0.53 C -ATOM 118 CG GLU A 8 14.064 3.409 6.256 1.00 1.39 C -ATOM 119 CD GLU A 8 14.660 4.324 7.328 1.00 1.74 C -ATOM 120 OE1 GLU A 8 14.225 4.232 8.464 1.00 2.30 O -ATOM 121 OE2 GLU A 8 15.540 5.100 6.994 1.00 2.19 O -ATOM 122 H GLU A 8 12.430 2.419 4.873 1.00 0.47 H -ATOM 123 HA GLU A 8 14.814 1.003 4.863 1.00 0.46 H -ATOM 124 HB2 GLU A 8 13.494 1.739 7.479 1.00 1.12 H -ATOM 125 HB3 GLU A 8 15.208 1.785 7.067 1.00 1.14 H -ATOM 126 HG2 GLU A 8 14.587 3.557 5.322 1.00 2.04 H -ATOM 127 HG3 GLU A 8 13.019 3.645 6.127 1.00 2.01 H -ATOM 128 N GLN A 9 12.408 -0.720 6.195 1.00 0.35 N -ATOM 129 CA GLN A 9 12.051 -2.069 6.699 1.00 0.38 C -ATOM 130 C GLN A 9 11.745 -3.001 5.523 1.00 0.35 C -ATOM 131 O GLN A 9 12.213 -4.121 5.468 1.00 0.40 O -ATOM 132 CB GLN A 9 10.811 -1.937 7.578 1.00 0.43 C -ATOM 133 CG GLN A 9 11.027 -0.819 8.600 1.00 0.50 C -ATOM 134 CD GLN A 9 11.790 -1.365 9.805 1.00 1.06 C -ATOM 135 OE1 GLN A 9 12.979 -1.155 9.931 1.00 1.97 O -ATOM 136 NE2 GLN A 9 11.151 -2.059 10.705 1.00 1.49 N -ATOM 137 H GLN A 9 11.697 -0.075 6.004 1.00 0.34 H -ATOM 138 HA GLN A 9 12.865 -2.469 7.278 1.00 0.42 H -ATOM 139 HB2 GLN A 9 9.964 -1.691 6.955 1.00 0.41 H -ATOM 140 HB3 GLN A 9 10.628 -2.868 8.092 1.00 0.49 H -ATOM 141 HG2 GLN A 9 11.597 -0.022 8.145 1.00 0.88 H -ATOM 142 HG3 GLN A 9 10.071 -0.437 8.923 1.00 0.84 H -ATOM 143 HE21 GLN A 9 10.190 -2.227 10.605 1.00 1.89 H -ATOM 144 HE22 GLN A 9 11.631 -2.412 11.483 1.00 1.96 H -ATOM 145 N ILE A 10 10.952 -2.550 4.591 1.00 0.32 N -ATOM 146 CA ILE A 10 10.597 -3.408 3.424 1.00 0.34 C -ATOM 147 C ILE A 10 11.825 -4.171 2.934 1.00 0.31 C -ATOM 148 O ILE A 10 12.893 -3.617 2.765 1.00 0.35 O -ATOM 149 CB ILE A 10 10.059 -2.546 2.281 1.00 0.37 C -ATOM 150 CG1 ILE A 10 8.683 -2.005 2.655 1.00 0.51 C -ATOM 151 CG2 ILE A 10 9.933 -3.402 1.018 1.00 0.35 C -ATOM 152 CD1 ILE A 10 7.689 -3.158 2.715 1.00 0.78 C -ATOM 153 H ILE A 10 10.579 -1.650 4.664 1.00 0.32 H -ATOM 154 HA ILE A 10 9.838 -4.114 3.723 1.00 0.41 H -ATOM 155 HB ILE A 10 10.735 -1.725 2.095 1.00 0.39 H -ATOM 156 HG12 ILE A 10 8.735 -1.522 3.618 1.00 1.17 H -ATOM 157 HG13 ILE A 10 8.360 -1.296 1.909 1.00 1.20 H -ATOM 158 HG21 ILE A 10 9.793 -4.438 1.298 1.00 1.04 H -ATOM 159 HG22 ILE A 10 9.083 -3.068 0.441 1.00 1.05 H -ATOM 160 HG23 ILE A 10 10.831 -3.305 0.428 1.00 1.04 H -ATOM 161 HD11 ILE A 10 7.647 -3.649 1.751 1.00 1.35 H -ATOM 162 HD12 ILE A 10 8.005 -3.863 3.468 1.00 1.43 H -ATOM 163 HD13 ILE A 10 6.713 -2.774 2.970 1.00 1.54 H -ATOM 164 N ARG A 11 11.668 -5.440 2.692 1.00 0.33 N -ATOM 165 CA ARG A 11 12.794 -6.261 2.200 1.00 0.37 C -ATOM 166 C ARG A 11 12.423 -6.834 0.830 1.00 0.39 C -ATOM 167 O ARG A 11 13.251 -7.368 0.120 1.00 0.48 O -ATOM 168 CB ARG A 11 13.035 -7.400 3.184 1.00 0.50 C -ATOM 169 CG ARG A 11 13.677 -6.844 4.458 1.00 0.57 C -ATOM 170 CD ARG A 11 15.105 -7.376 4.589 1.00 1.27 C -ATOM 171 NE ARG A 11 15.489 -7.404 6.030 1.00 1.87 N -ATOM 172 CZ ARG A 11 16.544 -8.065 6.417 1.00 2.53 C -ATOM 173 NH1 ARG A 11 16.881 -9.170 5.815 1.00 3.26 N -ATOM 174 NH2 ARG A 11 17.261 -7.620 7.412 1.00 2.99 N -ATOM 175 H ARG A 11 10.797 -5.858 2.830 1.00 0.36 H -ATOM 176 HA ARG A 11 13.684 -5.654 2.117 1.00 0.37 H -ATOM 177 HB2 ARG A 11 12.092 -7.867 3.429 1.00 0.56 H -ATOM 178 HB3 ARG A 11 13.687 -8.122 2.738 1.00 0.55 H -ATOM 179 HG2 ARG A 11 13.698 -5.765 4.408 1.00 0.94 H -ATOM 180 HG3 ARG A 11 13.100 -7.153 5.317 1.00 0.87 H -ATOM 181 HD2 ARG A 11 15.156 -8.374 4.183 1.00 1.84 H -ATOM 182 HD3 ARG A 11 15.781 -6.731 4.046 1.00 1.87 H -ATOM 183 HE ARG A 11 14.946 -6.924 6.690 1.00 2.29 H -ATOM 184 HH11 ARG A 11 16.331 -9.515 5.056 1.00 3.46 H -ATOM 185 HH12 ARG A 11 17.690 -9.677 6.115 1.00 3.88 H -ATOM 186 HH21 ARG A 11 17.000 -6.773 7.874 1.00 3.03 H -ATOM 187 HH22 ARG A 11 18.069 -8.126 7.711 1.00 3.64 H -ATOM 188 N SER A 12 11.174 -6.725 0.458 1.00 0.37 N -ATOM 189 CA SER A 12 10.732 -7.258 -0.860 1.00 0.45 C -ATOM 190 C SER A 12 9.270 -6.869 -1.096 1.00 0.42 C -ATOM 191 O SER A 12 8.619 -6.289 -0.242 1.00 0.37 O -ATOM 192 CB SER A 12 10.862 -8.781 -0.865 1.00 0.56 C -ATOM 193 OG SER A 12 11.282 -9.221 0.419 1.00 1.44 O -ATOM 194 H SER A 12 10.524 -6.290 1.047 1.00 0.35 H -ATOM 195 HA SER A 12 11.348 -6.840 -1.643 1.00 0.48 H -ATOM 196 HB2 SER A 12 9.908 -9.225 -1.097 1.00 1.21 H -ATOM 197 HB3 SER A 12 11.585 -9.077 -1.613 1.00 1.13 H -ATOM 198 HG SER A 12 11.282 -10.182 0.418 1.00 1.77 H -ATOM 199 N ILE A 13 8.741 -7.185 -2.245 1.00 0.47 N -ATOM 200 CA ILE A 13 7.324 -6.831 -2.520 1.00 0.46 C -ATOM 201 C ILE A 13 6.445 -7.446 -1.435 1.00 0.41 C -ATOM 202 O ILE A 13 5.579 -6.799 -0.887 1.00 0.36 O -ATOM 203 CB ILE A 13 6.908 -7.370 -3.892 1.00 0.56 C -ATOM 204 CG1 ILE A 13 5.570 -6.749 -4.313 1.00 0.63 C -ATOM 205 CG2 ILE A 13 6.753 -8.888 -3.812 1.00 0.64 C -ATOM 206 CD1 ILE A 13 5.564 -5.246 -4.010 1.00 0.57 C -ATOM 207 H ILE A 13 9.272 -7.656 -2.921 1.00 0.52 H -ATOM 208 HA ILE A 13 7.218 -5.757 -2.502 1.00 0.43 H -ATOM 209 HB ILE A 13 7.666 -7.126 -4.620 1.00 0.56 H -ATOM 210 HG12 ILE A 13 5.423 -6.902 -5.372 1.00 0.75 H -ATOM 211 HG13 ILE A 13 4.772 -7.226 -3.768 1.00 0.66 H -ATOM 212 HG21 ILE A 13 7.675 -9.325 -3.457 1.00 1.21 H -ATOM 213 HG22 ILE A 13 5.953 -9.131 -3.129 1.00 1.28 H -ATOM 214 HG23 ILE A 13 6.522 -9.279 -4.792 1.00 1.15 H -ATOM 215 HD11 ILE A 13 6.577 -4.869 -4.027 1.00 1.10 H -ATOM 216 HD12 ILE A 13 4.976 -4.730 -4.755 1.00 1.16 H -ATOM 217 HD13 ILE A 13 5.135 -5.077 -3.032 1.00 1.10 H -ATOM 218 N SER A 14 6.669 -8.690 -1.109 1.00 0.46 N -ATOM 219 CA SER A 14 5.851 -9.332 -0.047 1.00 0.44 C -ATOM 220 C SER A 14 5.859 -8.424 1.179 1.00 0.37 C -ATOM 221 O SER A 14 4.837 -8.162 1.781 1.00 0.35 O -ATOM 222 CB SER A 14 6.453 -10.689 0.312 1.00 0.50 C -ATOM 223 OG SER A 14 5.481 -11.469 0.996 1.00 1.07 O -ATOM 224 H SER A 14 7.381 -9.195 -1.556 1.00 0.51 H -ATOM 225 HA SER A 14 4.837 -9.463 -0.397 1.00 0.44 H -ATOM 226 HB2 SER A 14 6.749 -11.201 -0.588 1.00 0.80 H -ATOM 227 HB3 SER A 14 7.320 -10.541 0.942 1.00 0.85 H -ATOM 228 HG SER A 14 5.314 -12.257 0.474 1.00 1.49 H -ATOM 229 N ASP A 15 7.009 -7.928 1.541 1.00 0.34 N -ATOM 230 CA ASP A 15 7.097 -7.021 2.709 1.00 0.30 C -ATOM 231 C ASP A 15 6.187 -5.819 2.475 1.00 0.24 C -ATOM 232 O ASP A 15 5.470 -5.386 3.353 1.00 0.23 O -ATOM 233 CB ASP A 15 8.536 -6.538 2.871 1.00 0.30 C -ATOM 234 CG ASP A 15 9.056 -6.939 4.254 1.00 0.33 C -ATOM 235 OD1 ASP A 15 8.483 -7.843 4.840 1.00 1.17 O -ATOM 236 OD2 ASP A 15 10.015 -6.335 4.705 1.00 1.08 O -ATOM 237 H ASP A 15 7.814 -8.144 1.036 1.00 0.37 H -ATOM 238 HA ASP A 15 6.789 -7.548 3.594 1.00 0.31 H -ATOM 239 HB2 ASP A 15 9.154 -6.988 2.107 1.00 0.33 H -ATOM 240 HB3 ASP A 15 8.564 -5.466 2.769 1.00 0.27 H -ATOM 241 N LEU A 16 6.211 -5.283 1.288 1.00 0.25 N -ATOM 242 CA LEU A 16 5.347 -4.111 0.980 1.00 0.23 C -ATOM 243 C LEU A 16 3.898 -4.464 1.298 1.00 0.22 C -ATOM 244 O LEU A 16 3.233 -3.804 2.073 1.00 0.21 O -ATOM 245 CB LEU A 16 5.470 -3.779 -0.505 1.00 0.28 C -ATOM 246 CG LEU A 16 4.802 -2.436 -0.784 1.00 0.31 C -ATOM 247 CD1 LEU A 16 5.341 -1.386 0.188 1.00 0.31 C -ATOM 248 CD2 LEU A 16 5.110 -2.013 -2.219 1.00 0.39 C -ATOM 249 H LEU A 16 6.795 -5.657 0.594 1.00 0.29 H -ATOM 250 HA LEU A 16 5.653 -3.262 1.569 1.00 0.22 H -ATOM 251 HB2 LEU A 16 6.513 -3.728 -0.776 1.00 0.30 H -ATOM 252 HB3 LEU A 16 4.984 -4.548 -1.086 1.00 0.33 H -ATOM 253 HG LEU A 16 3.733 -2.532 -0.656 1.00 0.39 H -ATOM 254 HD11 LEU A 16 6.331 -1.669 0.511 1.00 0.98 H -ATOM 255 HD12 LEU A 16 5.383 -0.427 -0.306 1.00 1.09 H -ATOM 256 HD13 LEU A 16 4.687 -1.320 1.045 1.00 1.09 H -ATOM 257 HD21 LEU A 16 5.742 -2.755 -2.684 1.00 1.05 H -ATOM 258 HD22 LEU A 16 4.189 -1.926 -2.775 1.00 1.10 H -ATOM 259 HD23 LEU A 16 5.619 -1.061 -2.212 1.00 0.97 H -ATOM 260 N HIS A 17 3.413 -5.509 0.701 1.00 0.22 N -ATOM 261 CA HIS A 17 2.018 -5.941 0.944 1.00 0.22 C -ATOM 262 C HIS A 17 1.874 -6.363 2.405 1.00 0.19 C -ATOM 263 O HIS A 17 0.786 -6.432 2.941 1.00 0.19 O -ATOM 264 CB HIS A 17 1.715 -7.120 0.024 1.00 0.26 C -ATOM 265 CG HIS A 17 1.994 -6.716 -1.397 1.00 0.32 C -ATOM 266 ND1 HIS A 17 1.294 -5.699 -2.026 1.00 0.38 N -ATOM 267 CD2 HIS A 17 2.895 -7.181 -2.324 1.00 0.40 C -ATOM 268 CE1 HIS A 17 1.779 -5.586 -3.276 1.00 0.44 C -ATOM 269 NE2 HIS A 17 2.756 -6.465 -3.510 1.00 0.45 N -ATOM 270 H HIS A 17 3.974 -6.019 0.089 1.00 0.24 H -ATOM 271 HA HIS A 17 1.341 -5.128 0.729 1.00 0.23 H -ATOM 272 HB2 HIS A 17 2.344 -7.958 0.291 1.00 0.27 H -ATOM 273 HB3 HIS A 17 0.683 -7.400 0.121 1.00 0.27 H -ATOM 274 HD1 HIS A 17 0.576 -5.161 -1.632 1.00 0.43 H -ATOM 275 HD2 HIS A 17 3.605 -7.980 -2.157 1.00 0.48 H -ATOM 276 HE1 HIS A 17 1.419 -4.874 -4.003 1.00 0.53 H -ATOM 277 N GLN A 18 2.969 -6.639 3.055 1.00 0.19 N -ATOM 278 CA GLN A 18 2.905 -7.047 4.475 1.00 0.19 C -ATOM 279 C GLN A 18 2.501 -5.844 5.322 1.00 0.17 C -ATOM 280 O GLN A 18 1.541 -5.888 6.067 1.00 0.18 O -ATOM 281 CB GLN A 18 4.275 -7.553 4.927 1.00 0.21 C -ATOM 282 CG GLN A 18 4.092 -8.654 5.975 1.00 0.55 C -ATOM 283 CD GLN A 18 5.461 -9.139 6.452 1.00 1.31 C -ATOM 284 OE1 GLN A 18 6.390 -8.363 6.557 1.00 2.11 O -ATOM 285 NE2 GLN A 18 5.626 -10.399 6.749 1.00 2.02 N -ATOM 286 H GLN A 18 3.831 -6.574 2.611 1.00 0.21 H -ATOM 287 HA GLN A 18 2.178 -7.830 4.584 1.00 0.20 H -ATOM 288 HB2 GLN A 18 4.811 -7.948 4.076 1.00 0.40 H -ATOM 289 HB3 GLN A 18 4.835 -6.737 5.359 1.00 0.45 H -ATOM 290 HG2 GLN A 18 3.535 -8.262 6.814 1.00 1.27 H -ATOM 291 HG3 GLN A 18 3.552 -9.480 5.538 1.00 1.06 H -ATOM 292 HE21 GLN A 18 4.876 -11.024 6.665 1.00 2.32 H -ATOM 293 HE22 GLN A 18 6.499 -10.719 7.056 1.00 2.67 H -ATOM 294 N THR A 19 3.229 -4.764 5.217 1.00 0.17 N -ATOM 295 CA THR A 19 2.882 -3.573 6.019 1.00 0.17 C -ATOM 296 C THR A 19 1.519 -3.063 5.542 1.00 0.17 C -ATOM 297 O THR A 19 0.682 -2.691 6.328 1.00 0.18 O -ATOM 298 CB THR A 19 3.976 -2.492 5.860 1.00 0.20 C -ATOM 299 OG1 THR A 19 4.593 -2.276 7.121 1.00 0.22 O -ATOM 300 CG2 THR A 19 3.371 -1.165 5.396 1.00 0.21 C -ATOM 301 H THR A 19 3.996 -4.744 4.620 1.00 0.18 H -ATOM 302 HA THR A 19 2.812 -3.861 7.050 1.00 0.18 H -ATOM 303 HB THR A 19 4.713 -2.820 5.143 1.00 0.20 H -ATOM 304 HG1 THR A 19 5.007 -1.410 7.104 1.00 0.99 H -ATOM 305 HG21 THR A 19 2.472 -0.968 5.968 1.00 1.04 H -ATOM 306 HG22 THR A 19 4.082 -0.368 5.556 1.00 1.01 H -ATOM 307 HG23 THR A 19 3.125 -1.228 4.347 1.00 1.05 H -ATOM 308 N LEU A 20 1.286 -3.056 4.258 1.00 0.16 N -ATOM 309 CA LEU A 20 -0.022 -2.590 3.751 1.00 0.18 C -ATOM 310 C LEU A 20 -1.104 -3.472 4.365 1.00 0.17 C -ATOM 311 O LEU A 20 -2.183 -3.040 4.683 1.00 0.24 O -ATOM 312 CB LEU A 20 -0.050 -2.738 2.232 1.00 0.19 C -ATOM 313 CG LEU A 20 0.878 -1.705 1.588 1.00 0.20 C -ATOM 314 CD1 LEU A 20 0.822 -1.851 0.068 1.00 0.23 C -ATOM 315 CD2 LEU A 20 0.434 -0.292 1.981 1.00 0.21 C -ATOM 316 H LEU A 20 1.961 -3.368 3.631 1.00 0.17 H -ATOM 317 HA LEU A 20 -0.175 -1.562 4.026 1.00 0.19 H -ATOM 318 HB2 LEU A 20 0.280 -3.732 1.964 1.00 0.19 H -ATOM 319 HB3 LEU A 20 -1.053 -2.589 1.881 1.00 0.21 H -ATOM 320 HG LEU A 20 1.891 -1.872 1.927 1.00 0.23 H -ATOM 321 HD11 LEU A 20 0.850 -2.898 -0.194 1.00 1.02 H -ATOM 322 HD12 LEU A 20 -0.092 -1.411 -0.300 1.00 1.06 H -ATOM 323 HD13 LEU A 20 1.669 -1.347 -0.374 1.00 1.06 H -ATOM 324 HD21 LEU A 20 -0.443 -0.353 2.607 1.00 0.97 H -ATOM 325 HD22 LEU A 20 1.230 0.195 2.524 1.00 1.06 H -ATOM 326 HD23 LEU A 20 0.204 0.280 1.089 1.00 0.99 H -ATOM 327 N LYS A 21 -0.794 -4.716 4.530 1.00 0.16 N -ATOM 328 CA LYS A 21 -1.760 -5.680 5.122 1.00 0.16 C -ATOM 329 C LYS A 21 -2.011 -5.324 6.586 1.00 0.17 C -ATOM 330 O LYS A 21 -3.123 -5.365 7.059 1.00 0.19 O -ATOM 331 CB LYS A 21 -1.173 -7.088 5.035 1.00 0.17 C -ATOM 332 CG LYS A 21 -2.174 -8.100 5.593 1.00 0.29 C -ATOM 333 CD LYS A 21 -1.414 -9.229 6.292 1.00 0.68 C -ATOM 334 CE LYS A 21 -2.407 -10.255 6.837 1.00 1.26 C -ATOM 335 NZ LYS A 21 -1.733 -11.101 7.860 1.00 1.94 N -ATOM 336 H LYS A 21 0.084 -5.017 4.262 1.00 0.19 H -ATOM 337 HA LYS A 21 -2.690 -5.643 4.575 1.00 0.18 H -ATOM 338 HB2 LYS A 21 -0.957 -7.322 4.005 1.00 0.22 H -ATOM 339 HB3 LYS A 21 -0.261 -7.131 5.612 1.00 0.24 H -ATOM 340 HG2 LYS A 21 -2.827 -7.610 6.300 1.00 0.72 H -ATOM 341 HG3 LYS A 21 -2.760 -8.510 4.784 1.00 0.65 H -ATOM 342 HD2 LYS A 21 -0.753 -9.708 5.583 1.00 1.27 H -ATOM 343 HD3 LYS A 21 -0.834 -8.823 7.107 1.00 1.44 H -ATOM 344 HE2 LYS A 21 -3.244 -9.744 7.288 1.00 1.85 H -ATOM 345 HE3 LYS A 21 -2.759 -10.880 6.029 1.00 1.79 H -ATOM 346 HZ1 LYS A 21 -1.098 -10.512 8.434 1.00 2.47 H -ATOM 347 HZ2 LYS A 21 -2.450 -11.541 8.472 1.00 2.37 H -ATOM 348 HZ3 LYS A 21 -1.180 -11.843 7.387 1.00 2.30 H -ATOM 349 N LYS A 22 -0.991 -4.980 7.317 1.00 0.18 N -ATOM 350 CA LYS A 22 -1.204 -4.631 8.741 1.00 0.20 C -ATOM 351 C LYS A 22 -2.006 -3.335 8.817 1.00 0.23 C -ATOM 352 O LYS A 22 -3.074 -3.277 9.390 1.00 0.29 O -ATOM 353 CB LYS A 22 0.142 -4.442 9.432 1.00 0.22 C -ATOM 354 CG LYS A 22 0.148 -5.278 10.717 1.00 0.83 C -ATOM 355 CD LYS A 22 1.553 -5.339 11.302 1.00 1.43 C -ATOM 356 CE LYS A 22 1.494 -6.033 12.671 1.00 2.18 C -ATOM 357 NZ LYS A 22 2.827 -6.602 13.001 1.00 2.84 N -ATOM 358 H LYS A 22 -0.095 -4.952 6.936 1.00 0.18 H -ATOM 359 HA LYS A 22 -1.748 -5.423 9.220 1.00 0.22 H -ATOM 360 HB2 LYS A 22 0.934 -4.768 8.773 1.00 0.68 H -ATOM 361 HB3 LYS A 22 0.280 -3.398 9.674 1.00 0.64 H -ATOM 362 HG2 LYS A 22 -0.521 -4.833 11.441 1.00 1.59 H -ATOM 363 HG3 LYS A 22 -0.184 -6.279 10.493 1.00 1.50 H -ATOM 364 HD2 LYS A 22 2.192 -5.897 10.635 1.00 1.98 H -ATOM 365 HD3 LYS A 22 1.939 -4.336 11.421 1.00 2.00 H -ATOM 366 HE2 LYS A 22 1.213 -5.318 13.432 1.00 2.61 H -ATOM 367 HE3 LYS A 22 0.765 -6.828 12.640 1.00 2.68 H -ATOM 368 HZ1 LYS A 22 3.561 -5.886 12.835 1.00 3.14 H -ATOM 369 HZ2 LYS A 22 2.841 -6.890 14.002 1.00 3.13 H -ATOM 370 HZ3 LYS A 22 3.008 -7.429 12.400 1.00 3.35 H -ATOM 371 N GLU A 23 -1.495 -2.303 8.219 1.00 0.22 N -ATOM 372 CA GLU A 23 -2.195 -1.004 8.212 1.00 0.26 C -ATOM 373 C GLU A 23 -3.621 -1.224 7.716 1.00 0.24 C -ATOM 374 O GLU A 23 -4.587 -1.066 8.436 1.00 0.27 O -ATOM 375 CB GLU A 23 -1.450 -0.080 7.250 1.00 0.29 C -ATOM 376 CG GLU A 23 -0.006 0.098 7.725 1.00 0.35 C -ATOM 377 CD GLU A 23 0.032 1.057 8.914 1.00 1.53 C -ATOM 378 OE1 GLU A 23 -1.026 1.364 9.438 1.00 2.29 O -ATOM 379 OE2 GLU A 23 1.120 1.471 9.280 1.00 2.27 O -ATOM 380 H GLU A 23 -0.646 -2.387 7.757 1.00 0.21 H -ATOM 381 HA GLU A 23 -2.200 -0.582 9.202 1.00 0.29 H -ATOM 382 HB2 GLU A 23 -1.447 -0.527 6.261 1.00 0.29 H -ATOM 383 HB3 GLU A 23 -1.940 0.879 7.216 1.00 0.29 H -ATOM 384 HG2 GLU A 23 0.394 -0.860 8.022 1.00 0.86 H -ATOM 385 HG3 GLU A 23 0.588 0.501 6.920 1.00 0.89 H -ATOM 386 N LEU A 24 -3.737 -1.599 6.480 1.00 0.23 N -ATOM 387 CA LEU A 24 -5.066 -1.859 5.871 1.00 0.23 C -ATOM 388 C LEU A 24 -5.767 -2.996 6.618 1.00 0.22 C -ATOM 389 O LEU A 24 -6.953 -3.209 6.467 1.00 0.24 O -ATOM 390 CB LEU A 24 -4.848 -2.277 4.418 1.00 0.21 C -ATOM 391 CG LEU A 24 -4.150 -1.150 3.658 1.00 0.25 C -ATOM 392 CD1 LEU A 24 -3.120 -1.750 2.701 1.00 0.20 C -ATOM 393 CD2 LEU A 24 -5.184 -0.352 2.862 1.00 0.40 C -ATOM 394 H LEU A 24 -2.935 -1.716 5.942 1.00 0.24 H -ATOM 395 HA LEU A 24 -5.669 -0.966 5.907 1.00 0.26 H -ATOM 396 HB2 LEU A 24 -4.224 -3.163 4.392 1.00 0.19 H -ATOM 397 HB3 LEU A 24 -5.799 -2.490 3.955 1.00 0.22 H -ATOM 398 HG LEU A 24 -3.651 -0.499 4.362 1.00 0.33 H -ATOM 399 HD11 LEU A 24 -3.097 -2.822 2.826 1.00 1.06 H -ATOM 400 HD12 LEU A 24 -3.391 -1.514 1.684 1.00 1.01 H -ATOM 401 HD13 LEU A 24 -2.144 -1.341 2.922 1.00 1.04 H -ATOM 402 HD21 LEU A 24 -5.924 0.053 3.538 1.00 1.08 H -ATOM 403 HD22 LEU A 24 -4.692 0.457 2.342 1.00 1.14 H -ATOM 404 HD23 LEU A 24 -5.666 -1.000 2.146 1.00 1.09 H -ATOM 405 N ALA A 25 -5.043 -3.736 7.416 1.00 0.21 N -ATOM 406 CA ALA A 25 -5.667 -4.860 8.158 1.00 0.22 C -ATOM 407 C ALA A 25 -6.369 -5.796 7.170 1.00 0.21 C -ATOM 408 O ALA A 25 -7.501 -6.191 7.366 1.00 0.23 O -ATOM 409 CB ALA A 25 -6.670 -4.292 9.152 1.00 0.26 C -ATOM 410 H ALA A 25 -4.088 -3.557 7.525 1.00 0.22 H -ATOM 411 HA ALA A 25 -4.904 -5.408 8.688 1.00 0.23 H -ATOM 412 HB1 ALA A 25 -6.275 -3.373 9.558 1.00 1.01 H -ATOM 413 HB2 ALA A 25 -7.603 -4.092 8.649 1.00 1.00 H -ATOM 414 HB3 ALA A 25 -6.831 -5.002 9.949 1.00 0.98 H -ATOM 415 N LEU A 26 -5.693 -6.152 6.112 1.00 0.21 N -ATOM 416 CA LEU A 26 -6.293 -7.062 5.095 1.00 0.24 C -ATOM 417 C LEU A 26 -6.438 -8.468 5.690 1.00 0.28 C -ATOM 418 O LEU A 26 -5.795 -8.792 6.669 1.00 0.30 O -ATOM 419 CB LEU A 26 -5.371 -7.117 3.872 1.00 0.23 C -ATOM 420 CG LEU A 26 -4.954 -5.697 3.483 1.00 0.21 C -ATOM 421 CD1 LEU A 26 -3.954 -5.751 2.337 1.00 0.26 C -ATOM 422 CD2 LEU A 26 -6.187 -4.909 3.043 1.00 0.23 C -ATOM 423 H LEU A 26 -4.782 -5.822 5.985 1.00 0.22 H -ATOM 424 HA LEU A 26 -7.262 -6.690 4.802 1.00 0.29 H -ATOM 425 HB2 LEU A 26 -4.492 -7.697 4.111 1.00 0.25 H -ATOM 426 HB3 LEU A 26 -5.889 -7.574 3.046 1.00 0.26 H -ATOM 427 HG LEU A 26 -4.491 -5.214 4.323 1.00 0.21 H -ATOM 428 HD11 LEU A 26 -4.013 -6.711 1.862 1.00 0.99 H -ATOM 429 HD12 LEU A 26 -4.183 -4.977 1.621 1.00 1.07 H -ATOM 430 HD13 LEU A 26 -2.958 -5.601 2.726 1.00 1.03 H -ATOM 431 HD21 LEU A 26 -6.656 -5.412 2.210 1.00 1.05 H -ATOM 432 HD22 LEU A 26 -6.885 -4.845 3.865 1.00 0.98 H -ATOM 433 HD23 LEU A 26 -5.891 -3.914 2.744 1.00 1.09 H -ATOM 434 N PRO A 27 -7.280 -9.262 5.077 1.00 0.34 N -ATOM 435 CA PRO A 27 -7.526 -10.643 5.529 1.00 0.41 C -ATOM 436 C PRO A 27 -6.221 -11.438 5.555 1.00 0.39 C -ATOM 437 O PRO A 27 -5.165 -10.932 5.233 1.00 0.31 O -ATOM 438 CB PRO A 27 -8.489 -11.230 4.490 1.00 0.48 C -ATOM 439 CG PRO A 27 -8.880 -10.091 3.514 1.00 0.48 C -ATOM 440 CD PRO A 27 -8.054 -8.852 3.890 1.00 0.38 C -ATOM 441 HA PRO A 27 -7.991 -10.646 6.502 1.00 0.48 H -ATOM 442 HB2 PRO A 27 -7.999 -12.028 3.948 1.00 0.46 H -ATOM 443 HB3 PRO A 27 -9.371 -11.607 4.977 1.00 0.57 H -ATOM 444 HG2 PRO A 27 -8.658 -10.387 2.499 1.00 0.49 H -ATOM 445 HG3 PRO A 27 -9.931 -9.869 3.611 1.00 0.57 H -ATOM 446 HD2 PRO A 27 -7.393 -8.587 3.079 1.00 0.35 H -ATOM 447 HD3 PRO A 27 -8.702 -8.026 4.136 1.00 0.41 H -ATOM 448 N GLU A 28 -6.289 -12.685 5.931 1.00 0.50 N -ATOM 449 CA GLU A 28 -5.058 -13.519 5.972 1.00 0.53 C -ATOM 450 C GLU A 28 -4.729 -13.997 4.558 1.00 0.49 C -ATOM 451 O GLU A 28 -3.622 -14.407 4.273 1.00 0.51 O -ATOM 452 CB GLU A 28 -5.295 -14.732 6.871 1.00 0.67 C -ATOM 453 CG GLU A 28 -5.557 -14.268 8.305 1.00 1.14 C -ATOM 454 CD GLU A 28 -5.237 -15.405 9.276 1.00 1.65 C -ATOM 455 OE1 GLU A 28 -4.380 -16.210 8.953 1.00 2.31 O -ATOM 456 OE2 GLU A 28 -5.856 -15.452 10.327 1.00 2.20 O -ATOM 457 H GLU A 28 -7.153 -13.074 6.182 1.00 0.59 H -ATOM 458 HA GLU A 28 -4.237 -12.935 6.359 1.00 0.52 H -ATOM 459 HB2 GLU A 28 -6.151 -15.284 6.509 1.00 0.81 H -ATOM 460 HB3 GLU A 28 -4.423 -15.368 6.854 1.00 0.84 H -ATOM 461 HG2 GLU A 28 -4.931 -13.416 8.527 1.00 1.61 H -ATOM 462 HG3 GLU A 28 -6.595 -13.989 8.410 1.00 1.59 H -ATOM 463 N TYR A 29 -5.686 -13.952 3.671 1.00 0.47 N -ATOM 464 CA TYR A 29 -5.426 -14.409 2.279 1.00 0.44 C -ATOM 465 C TYR A 29 -5.020 -13.218 1.409 1.00 0.37 C -ATOM 466 O TYR A 29 -4.999 -13.312 0.198 1.00 0.38 O -ATOM 467 CB TYR A 29 -6.686 -15.061 1.704 1.00 0.51 C -ATOM 468 CG TYR A 29 -7.900 -14.250 2.087 1.00 0.66 C -ATOM 469 CD1 TYR A 29 -8.300 -13.171 1.290 1.00 1.29 C -ATOM 470 CD2 TYR A 29 -8.627 -14.579 3.237 1.00 1.53 C -ATOM 471 CE1 TYR A 29 -9.428 -12.421 1.643 1.00 1.43 C -ATOM 472 CE2 TYR A 29 -9.756 -13.829 3.590 1.00 1.75 C -ATOM 473 CZ TYR A 29 -10.156 -12.750 2.793 1.00 1.24 C -ATOM 474 OH TYR A 29 -11.268 -12.011 3.140 1.00 1.57 O -ATOM 475 H TYR A 29 -6.574 -13.622 3.922 1.00 0.50 H -ATOM 476 HA TYR A 29 -4.624 -15.133 2.287 1.00 0.48 H -ATOM 477 HB2 TYR A 29 -6.608 -15.105 0.628 1.00 0.54 H -ATOM 478 HB3 TYR A 29 -6.785 -16.061 2.099 1.00 0.66 H -ATOM 479 HD1 TYR A 29 -7.739 -12.917 0.403 1.00 2.09 H -ATOM 480 HD2 TYR A 29 -8.318 -15.411 3.852 1.00 2.30 H -ATOM 481 HE1 TYR A 29 -9.737 -11.588 1.029 1.00 2.19 H -ATOM 482 HE2 TYR A 29 -10.317 -14.083 4.476 1.00 2.61 H -ATOM 483 HH TYR A 29 -11.944 -12.619 3.447 1.00 1.71 H -ATOM 484 N TYR A 30 -4.694 -12.103 2.017 1.00 0.32 N -ATOM 485 CA TYR A 30 -4.275 -10.903 1.222 1.00 0.28 C -ATOM 486 C TYR A 30 -3.419 -11.366 0.035 1.00 0.32 C -ATOM 487 O TYR A 30 -2.281 -11.759 0.193 1.00 0.38 O -ATOM 488 CB TYR A 30 -3.462 -9.958 2.121 1.00 0.29 C -ATOM 489 CG TYR A 30 -3.006 -8.741 1.339 1.00 0.20 C -ATOM 490 CD1 TYR A 30 -3.750 -8.286 0.243 1.00 0.47 C -ATOM 491 CD2 TYR A 30 -1.832 -8.068 1.715 1.00 0.48 C -ATOM 492 CE1 TYR A 30 -3.319 -7.163 -0.477 1.00 0.49 C -ATOM 493 CE2 TYR A 30 -1.400 -6.943 0.995 1.00 0.49 C -ATOM 494 CZ TYR A 30 -2.145 -6.493 -0.102 1.00 0.25 C -ATOM 495 OH TYR A 30 -1.724 -5.388 -0.814 1.00 0.36 O -ATOM 496 H TYR A 30 -4.721 -12.056 2.998 1.00 0.33 H -ATOM 497 HA TYR A 30 -5.152 -10.390 0.855 1.00 0.31 H -ATOM 498 HB2 TYR A 30 -4.075 -9.639 2.950 1.00 0.37 H -ATOM 499 HB3 TYR A 30 -2.597 -10.483 2.499 1.00 0.37 H -ATOM 500 HD1 TYR A 30 -4.655 -8.797 -0.044 1.00 0.80 H -ATOM 501 HD2 TYR A 30 -1.267 -8.413 2.564 1.00 0.81 H -ATOM 502 HE1 TYR A 30 -3.892 -6.812 -1.322 1.00 0.82 H -ATOM 503 HE2 TYR A 30 -0.484 -6.425 1.282 1.00 0.82 H -ATOM 504 HH TYR A 30 -0.976 -5.004 -0.351 1.00 0.86 H -ATOM 505 N GLY A 31 -3.974 -11.339 -1.151 1.00 0.39 N -ATOM 506 CA GLY A 31 -3.215 -11.796 -2.357 1.00 0.51 C -ATOM 507 C GLY A 31 -2.004 -10.892 -2.611 1.00 0.58 C -ATOM 508 O GLY A 31 -1.214 -11.146 -3.495 1.00 1.36 O -ATOM 509 H GLY A 31 -4.899 -11.032 -1.247 1.00 0.42 H -ATOM 510 HA2 GLY A 31 -2.876 -12.809 -2.201 1.00 0.59 H -ATOM 511 HA3 GLY A 31 -3.865 -11.766 -3.219 1.00 0.55 H -ATOM 512 N GLU A 32 -1.870 -9.835 -1.853 1.00 0.56 N -ATOM 513 CA GLU A 32 -0.726 -8.877 -2.011 1.00 0.54 C -ATOM 514 C GLU A 32 -0.533 -8.420 -3.470 1.00 0.54 C -ATOM 515 O GLU A 32 0.377 -7.671 -3.760 1.00 0.59 O -ATOM 516 CB GLU A 32 0.582 -9.491 -1.474 1.00 0.66 C -ATOM 517 CG GLU A 32 0.741 -10.947 -1.915 1.00 1.51 C -ATOM 518 CD GLU A 32 2.052 -11.506 -1.358 1.00 1.87 C -ATOM 519 OE1 GLU A 32 3.044 -10.799 -1.410 1.00 2.36 O -ATOM 520 OE2 GLU A 32 2.040 -12.632 -0.890 1.00 2.37 O -ATOM 521 H GLU A 32 -2.537 -9.659 -1.164 1.00 1.17 H -ATOM 522 HA GLU A 32 -0.948 -8.001 -1.421 1.00 0.51 H -ATOM 523 HB2 GLU A 32 1.419 -8.921 -1.845 1.00 1.18 H -ATOM 524 HB3 GLU A 32 0.576 -9.447 -0.394 1.00 1.10 H -ATOM 525 HG2 GLU A 32 -0.084 -11.532 -1.539 1.00 2.15 H -ATOM 526 HG3 GLU A 32 0.764 -10.998 -2.992 1.00 2.09 H -ATOM 527 N ASN A 33 -1.373 -8.817 -4.389 1.00 0.51 N -ATOM 528 CA ASN A 33 -1.203 -8.335 -5.792 1.00 0.53 C -ATOM 529 C ASN A 33 -1.891 -6.977 -5.927 1.00 0.50 C -ATOM 530 O ASN A 33 -2.423 -6.444 -4.974 1.00 0.56 O -ATOM 531 CB ASN A 33 -1.811 -9.321 -6.806 1.00 0.54 C -ATOM 532 CG ASN A 33 -2.420 -10.533 -6.096 1.00 0.62 C -ATOM 533 OD1 ASN A 33 -1.721 -11.465 -5.752 1.00 1.57 O -ATOM 534 ND2 ASN A 33 -3.703 -10.559 -5.864 1.00 0.82 N -ATOM 535 H ASN A 33 -2.127 -9.384 -4.159 1.00 0.49 H -ATOM 536 HA ASN A 33 -0.148 -8.216 -5.997 1.00 0.59 H -ATOM 537 HB2 ASN A 33 -2.581 -8.817 -7.372 1.00 0.60 H -ATOM 538 HB3 ASN A 33 -1.037 -9.657 -7.481 1.00 0.62 H -ATOM 539 HD21 ASN A 33 -4.267 -9.808 -6.143 1.00 1.60 H -ATOM 540 HD22 ASN A 33 -4.104 -11.330 -5.410 1.00 0.77 H -ATOM 541 N LEU A 34 -1.918 -6.429 -7.107 1.00 0.48 N -ATOM 542 CA LEU A 34 -2.609 -5.125 -7.305 1.00 0.47 C -ATOM 543 C LEU A 34 -4.108 -5.392 -7.331 1.00 0.40 C -ATOM 544 O LEU A 34 -4.911 -4.621 -6.852 1.00 0.37 O -ATOM 545 CB LEU A 34 -2.204 -4.539 -8.650 1.00 0.55 C -ATOM 546 CG LEU A 34 -0.749 -4.072 -8.606 1.00 0.64 C -ATOM 547 CD1 LEU A 34 -0.358 -3.503 -9.971 1.00 0.82 C -ATOM 548 CD2 LEU A 34 -0.590 -2.986 -7.539 1.00 0.61 C -ATOM 549 H LEU A 34 -1.505 -6.886 -7.869 1.00 0.52 H -ATOM 550 HA LEU A 34 -2.362 -4.443 -6.507 1.00 0.48 H -ATOM 551 HB2 LEU A 34 -2.317 -5.300 -9.409 1.00 0.62 H -ATOM 552 HB3 LEU A 34 -2.846 -3.706 -8.881 1.00 0.52 H -ATOM 553 HG LEU A 34 -0.109 -4.909 -8.369 1.00 0.72 H -ATOM 554 HD11 LEU A 34 -1.059 -3.846 -10.718 1.00 1.23 H -ATOM 555 HD12 LEU A 34 -0.375 -2.424 -9.930 1.00 1.45 H -ATOM 556 HD13 LEU A 34 0.636 -3.838 -10.229 1.00 1.32 H -ATOM 557 HD21 LEU A 34 -1.519 -2.868 -7.003 1.00 1.16 H -ATOM 558 HD22 LEU A 34 0.191 -3.271 -6.850 1.00 1.14 H -ATOM 559 HD23 LEU A 34 -0.328 -2.052 -8.014 1.00 1.19 H -ATOM 560 N ASP A 35 -4.469 -6.494 -7.911 1.00 0.39 N -ATOM 561 CA ASP A 35 -5.897 -6.886 -8.018 1.00 0.36 C -ATOM 562 C ASP A 35 -6.467 -7.173 -6.632 1.00 0.30 C -ATOM 563 O ASP A 35 -7.614 -6.894 -6.351 1.00 0.28 O -ATOM 564 CB ASP A 35 -5.975 -8.167 -8.833 1.00 0.38 C -ATOM 565 CG ASP A 35 -5.683 -7.865 -10.303 1.00 0.43 C -ATOM 566 OD1 ASP A 35 -6.344 -7.000 -10.853 1.00 1.24 O -ATOM 567 OD2 ASP A 35 -4.803 -8.506 -10.856 1.00 1.06 O -ATOM 568 H ASP A 35 -3.784 -7.073 -8.292 1.00 0.43 H -ATOM 569 HA ASP A 35 -6.465 -6.108 -8.502 1.00 0.39 H -ATOM 570 HB2 ASP A 35 -5.242 -8.865 -8.451 1.00 0.37 H -ATOM 571 HB3 ASP A 35 -6.958 -8.593 -8.738 1.00 0.38 H -ATOM 572 N ALA A 36 -5.676 -7.742 -5.769 1.00 0.29 N -ATOM 573 CA ALA A 36 -6.180 -8.058 -4.401 1.00 0.25 C -ATOM 574 C ALA A 36 -6.124 -6.799 -3.563 1.00 0.22 C -ATOM 575 O ALA A 36 -7.111 -6.353 -3.016 1.00 0.22 O -ATOM 576 CB ALA A 36 -5.310 -9.125 -3.749 1.00 0.29 C -ATOM 577 H ALA A 36 -4.751 -7.958 -6.021 1.00 0.32 H -ATOM 578 HA ALA A 36 -7.199 -8.406 -4.462 1.00 0.25 H -ATOM 579 HB1 ALA A 36 -4.269 -8.876 -3.891 1.00 1.08 H -ATOM 580 HB2 ALA A 36 -5.531 -9.163 -2.692 1.00 1.02 H -ATOM 581 HB3 ALA A 36 -5.518 -10.085 -4.196 1.00 1.06 H -ATOM 582 N LEU A 37 -4.967 -6.217 -3.477 1.00 0.21 N -ATOM 583 CA LEU A 37 -4.820 -4.966 -2.697 1.00 0.19 C -ATOM 584 C LEU A 37 -5.987 -4.058 -3.064 1.00 0.16 C -ATOM 585 O LEU A 37 -6.706 -3.539 -2.224 1.00 0.16 O -ATOM 586 CB LEU A 37 -3.502 -4.299 -3.095 1.00 0.21 C -ATOM 587 CG LEU A 37 -3.539 -2.815 -2.724 1.00 0.20 C -ATOM 588 CD1 LEU A 37 -3.557 -2.667 -1.201 1.00 0.22 C -ATOM 589 CD2 LEU A 37 -2.302 -2.115 -3.290 1.00 0.24 C -ATOM 590 H LEU A 37 -4.197 -6.598 -3.946 1.00 0.23 H -ATOM 591 HA LEU A 37 -4.826 -5.183 -1.642 1.00 0.19 H -ATOM 592 HB2 LEU A 37 -2.687 -4.787 -2.585 1.00 0.24 H -ATOM 593 HB3 LEU A 37 -3.363 -4.395 -4.161 1.00 0.22 H -ATOM 594 HG LEU A 37 -4.433 -2.369 -3.142 1.00 0.18 H -ATOM 595 HD11 LEU A 37 -3.210 -3.582 -0.746 1.00 1.05 H -ATOM 596 HD12 LEU A 37 -2.909 -1.852 -0.912 1.00 1.03 H -ATOM 597 HD13 LEU A 37 -4.564 -2.460 -0.872 1.00 1.02 H -ATOM 598 HD21 LEU A 37 -1.501 -2.832 -3.401 1.00 1.02 H -ATOM 599 HD22 LEU A 37 -2.539 -1.689 -4.254 1.00 1.04 H -ATOM 600 HD23 LEU A 37 -1.992 -1.330 -2.616 1.00 1.04 H -ATOM 601 N TRP A 38 -6.173 -3.884 -4.333 1.00 0.17 N -ATOM 602 CA TRP A 38 -7.277 -3.046 -4.821 1.00 0.16 C -ATOM 603 C TRP A 38 -8.577 -3.613 -4.303 1.00 0.16 C -ATOM 604 O TRP A 38 -9.345 -2.951 -3.643 1.00 0.16 O -ATOM 605 CB TRP A 38 -7.315 -3.093 -6.341 1.00 0.18 C -ATOM 606 CG TRP A 38 -8.456 -2.267 -6.801 1.00 0.18 C -ATOM 607 CD1 TRP A 38 -9.708 -2.718 -6.963 1.00 0.21 C -ATOM 608 CD2 TRP A 38 -8.476 -0.860 -7.128 1.00 0.18 C -ATOM 609 NE1 TRP A 38 -10.508 -1.672 -7.389 1.00 0.23 N -ATOM 610 CE2 TRP A 38 -9.785 -0.502 -7.508 1.00 0.20 C -ATOM 611 CE3 TRP A 38 -7.487 0.125 -7.138 1.00 0.17 C -ATOM 612 CZ2 TRP A 38 -10.099 0.802 -7.885 1.00 0.22 C -ATOM 613 CZ3 TRP A 38 -7.785 1.430 -7.507 1.00 0.19 C -ATOM 614 CH2 TRP A 38 -9.093 1.778 -7.885 1.00 0.20 C -ATOM 615 H TRP A 38 -5.584 -4.321 -4.971 1.00 0.19 H -ATOM 616 HA TRP A 38 -7.151 -2.041 -4.479 1.00 0.15 H -ATOM 617 HB2 TRP A 38 -6.396 -2.715 -6.747 1.00 0.19 H -ATOM 618 HB3 TRP A 38 -7.458 -4.113 -6.665 1.00 0.20 H -ATOM 619 HD1 TRP A 38 -10.026 -3.729 -6.788 1.00 0.23 H -ATOM 620 HE1 TRP A 38 -11.467 -1.733 -7.585 1.00 0.26 H -ATOM 621 HE3 TRP A 38 -6.487 -0.125 -6.858 1.00 0.18 H -ATOM 622 HZ2 TRP A 38 -11.106 1.051 -8.177 1.00 0.25 H -ATOM 623 HZ3 TRP A 38 -7.000 2.167 -7.492 1.00 0.20 H -ATOM 624 HH2 TRP A 38 -9.322 2.794 -8.171 1.00 0.22 H -ATOM 625 N ASP A 39 -8.815 -4.850 -4.599 1.00 0.17 N -ATOM 626 CA ASP A 39 -10.061 -5.500 -4.130 1.00 0.18 C -ATOM 627 C ASP A 39 -10.283 -5.117 -2.672 1.00 0.18 C -ATOM 628 O ASP A 39 -11.394 -5.091 -2.182 1.00 0.21 O -ATOM 629 CB ASP A 39 -9.927 -7.017 -4.254 1.00 0.21 C -ATOM 630 CG ASP A 39 -10.613 -7.488 -5.537 1.00 0.29 C -ATOM 631 OD1 ASP A 39 -10.045 -7.286 -6.598 1.00 1.13 O -ATOM 632 OD2 ASP A 39 -11.695 -8.044 -5.438 1.00 1.06 O -ATOM 633 H ASP A 39 -8.163 -5.351 -5.126 1.00 0.18 H -ATOM 634 HA ASP A 39 -10.891 -5.158 -4.728 1.00 0.20 H -ATOM 635 HB2 ASP A 39 -8.881 -7.285 -4.283 1.00 0.26 H -ATOM 636 HB3 ASP A 39 -10.396 -7.486 -3.406 1.00 0.25 H -ATOM 637 N CYS A 40 -9.222 -4.807 -1.977 1.00 0.17 N -ATOM 638 CA CYS A 40 -9.354 -4.412 -0.556 1.00 0.19 C -ATOM 639 C CYS A 40 -9.797 -2.948 -0.466 1.00 0.19 C -ATOM 640 O CYS A 40 -10.745 -2.623 0.218 1.00 0.23 O -ATOM 641 CB CYS A 40 -8.001 -4.580 0.132 1.00 0.21 C -ATOM 642 SG CYS A 40 -7.334 -6.221 -0.239 1.00 0.58 S -ATOM 643 H CYS A 40 -8.332 -4.832 -2.394 1.00 0.16 H -ATOM 644 HA CYS A 40 -10.085 -5.042 -0.071 1.00 0.22 H -ATOM 645 HB2 CYS A 40 -7.318 -3.823 -0.226 1.00 0.36 H -ATOM 646 HB3 CYS A 40 -8.126 -4.475 1.195 1.00 0.32 H -ATOM 647 HG CYS A 40 -7.716 -6.844 0.383 1.00 1.07 H -ATOM 648 N LEU A 41 -9.117 -2.057 -1.142 1.00 0.17 N -ATOM 649 CA LEU A 41 -9.497 -0.625 -1.076 1.00 0.18 C -ATOM 650 C LEU A 41 -10.943 -0.424 -1.548 1.00 0.21 C -ATOM 651 O LEU A 41 -11.729 0.247 -0.908 1.00 0.45 O -ATOM 652 CB LEU A 41 -8.562 0.173 -1.981 1.00 0.17 C -ATOM 653 CG LEU A 41 -7.117 -0.285 -1.776 1.00 0.19 C -ATOM 654 CD1 LEU A 41 -6.189 0.625 -2.567 1.00 0.18 C -ATOM 655 CD2 LEU A 41 -6.760 -0.219 -0.289 1.00 0.31 C -ATOM 656 H LEU A 41 -8.350 -2.323 -1.688 1.00 0.16 H -ATOM 657 HA LEU A 41 -9.394 -0.278 -0.063 1.00 0.20 H -ATOM 658 HB2 LEU A 41 -8.845 0.016 -3.011 1.00 0.18 H -ATOM 659 HB3 LEU A 41 -8.641 1.221 -1.742 1.00 0.18 H -ATOM 660 HG LEU A 41 -6.999 -1.295 -2.133 1.00 0.27 H -ATOM 661 HD11 LEU A 41 -6.767 1.412 -3.025 1.00 1.02 H -ATOM 662 HD12 LEU A 41 -5.453 1.053 -1.904 1.00 1.02 H -ATOM 663 HD13 LEU A 41 -5.695 0.046 -3.333 1.00 1.04 H -ATOM 664 HD21 LEU A 41 -7.576 0.229 0.257 1.00 1.07 H -ATOM 665 HD22 LEU A 41 -6.585 -1.218 0.083 1.00 1.04 H -ATOM 666 HD23 LEU A 41 -5.869 0.376 -0.159 1.00 1.05 H -ATOM 667 N THR A 42 -11.284 -0.971 -2.679 1.00 0.26 N -ATOM 668 CA THR A 42 -12.650 -0.794 -3.226 1.00 0.28 C -ATOM 669 C THR A 42 -13.665 -1.664 -2.479 1.00 0.32 C -ATOM 670 O THR A 42 -14.826 -1.704 -2.836 1.00 0.55 O -ATOM 671 CB THR A 42 -12.649 -1.174 -4.708 1.00 0.26 C -ATOM 672 OG1 THR A 42 -11.870 -2.347 -4.894 1.00 0.29 O -ATOM 673 CG2 THR A 42 -12.054 -0.026 -5.525 1.00 0.40 C -ATOM 674 H THR A 42 -10.634 -1.478 -3.183 1.00 0.45 H -ATOM 675 HA THR A 42 -12.926 0.237 -3.135 1.00 0.36 H -ATOM 676 HB THR A 42 -13.661 -1.357 -5.035 1.00 0.29 H -ATOM 677 HG1 THR A 42 -12.408 -2.989 -5.363 1.00 0.88 H -ATOM 678 HG21 THR A 42 -12.646 0.865 -5.377 1.00 1.17 H -ATOM 679 HG22 THR A 42 -11.040 0.158 -5.202 1.00 1.08 H -ATOM 680 HG23 THR A 42 -12.056 -0.290 -6.572 1.00 1.02 H -ATOM 681 N GLY A 43 -13.262 -2.363 -1.452 1.00 0.27 N -ATOM 682 CA GLY A 43 -14.258 -3.210 -0.729 1.00 0.31 C -ATOM 683 C GLY A 43 -13.627 -3.900 0.484 1.00 0.27 C -ATOM 684 O GLY A 43 -13.610 -5.112 0.574 1.00 0.32 O -ATOM 685 H GLY A 43 -12.322 -2.332 -1.164 1.00 0.37 H -ATOM 686 HA2 GLY A 43 -15.075 -2.588 -0.396 1.00 0.39 H -ATOM 687 HA3 GLY A 43 -14.638 -3.963 -1.404 1.00 0.37 H -ATOM 688 N TRP A 44 -13.125 -3.148 1.425 1.00 0.25 N -ATOM 689 CA TRP A 44 -12.519 -3.775 2.630 1.00 0.23 C -ATOM 690 C TRP A 44 -11.944 -2.689 3.540 1.00 0.23 C -ATOM 691 O TRP A 44 -12.415 -2.466 4.637 1.00 0.27 O -ATOM 692 CB TRP A 44 -11.402 -4.721 2.201 1.00 0.24 C -ATOM 693 CG TRP A 44 -10.808 -5.362 3.411 1.00 0.26 C -ATOM 694 CD1 TRP A 44 -9.735 -4.894 4.085 1.00 0.27 C -ATOM 695 CD2 TRP A 44 -11.233 -6.571 4.106 1.00 0.30 C -ATOM 696 NE1 TRP A 44 -9.470 -5.739 5.146 1.00 0.31 N -ATOM 697 CE2 TRP A 44 -10.366 -6.788 5.202 1.00 0.34 C -ATOM 698 CE3 TRP A 44 -12.274 -7.493 3.891 1.00 0.35 C -ATOM 699 CZ2 TRP A 44 -10.527 -7.879 6.058 1.00 0.41 C -ATOM 700 CZ3 TRP A 44 -12.439 -8.592 4.750 1.00 0.43 C -ATOM 701 CH2 TRP A 44 -11.567 -8.785 5.831 1.00 0.45 C -ATOM 702 H TRP A 44 -13.153 -2.176 1.345 1.00 0.29 H -ATOM 703 HA TRP A 44 -13.275 -4.330 3.166 1.00 0.24 H -ATOM 704 HB2 TRP A 44 -11.804 -5.478 1.549 1.00 0.26 H -ATOM 705 HB3 TRP A 44 -10.639 -4.164 1.678 1.00 0.25 H -ATOM 706 HD1 TRP A 44 -9.176 -4.005 3.832 1.00 0.29 H -ATOM 707 HE1 TRP A 44 -8.741 -5.624 5.790 1.00 0.34 H -ATOM 708 HE3 TRP A 44 -12.952 -7.353 3.062 1.00 0.34 H -ATOM 709 HZ2 TRP A 44 -9.852 -8.022 6.888 1.00 0.44 H -ATOM 710 HZ3 TRP A 44 -13.242 -9.293 4.577 1.00 0.48 H -ATOM 711 HH2 TRP A 44 -11.698 -9.632 6.488 1.00 0.52 H -ATOM 712 N VAL A 45 -10.925 -2.016 3.089 1.00 0.25 N -ATOM 713 CA VAL A 45 -10.304 -0.949 3.912 1.00 0.26 C -ATOM 714 C VAL A 45 -11.350 0.112 4.253 1.00 0.25 C -ATOM 715 O VAL A 45 -12.264 0.362 3.493 1.00 0.37 O -ATOM 716 CB VAL A 45 -9.165 -0.300 3.125 1.00 0.30 C -ATOM 717 CG1 VAL A 45 -8.436 0.706 4.017 1.00 0.42 C -ATOM 718 CG2 VAL A 45 -8.181 -1.377 2.661 1.00 0.28 C -ATOM 719 H VAL A 45 -10.564 -2.217 2.209 1.00 0.30 H -ATOM 720 HA VAL A 45 -9.915 -1.380 4.817 1.00 0.30 H -ATOM 721 HB VAL A 45 -9.571 0.213 2.264 1.00 0.32 H -ATOM 722 HG11 VAL A 45 -8.204 0.244 4.965 1.00 1.04 H -ATOM 723 HG12 VAL A 45 -7.522 1.019 3.534 1.00 1.09 H -ATOM 724 HG13 VAL A 45 -9.069 1.566 4.180 1.00 1.20 H -ATOM 725 HG21 VAL A 45 -8.727 -2.205 2.234 1.00 1.04 H -ATOM 726 HG22 VAL A 45 -7.519 -0.962 1.917 1.00 1.05 H -ATOM 727 HG23 VAL A 45 -7.603 -1.724 3.505 1.00 1.06 H -ATOM 728 N GLU A 46 -11.215 0.751 5.382 1.00 0.21 N -ATOM 729 CA GLU A 46 -12.197 1.808 5.755 1.00 0.23 C -ATOM 730 C GLU A 46 -11.566 3.177 5.505 1.00 0.22 C -ATOM 731 O GLU A 46 -10.440 3.435 5.880 1.00 0.22 O -ATOM 732 CB GLU A 46 -12.600 1.688 7.231 1.00 0.30 C -ATOM 733 CG GLU A 46 -11.576 0.848 7.993 1.00 1.31 C -ATOM 734 CD GLU A 46 -12.107 0.545 9.395 1.00 1.80 C -ATOM 735 OE1 GLU A 46 -13.089 -0.173 9.493 1.00 2.43 O -ATOM 736 OE2 GLU A 46 -11.524 1.036 10.347 1.00 2.28 O -ATOM 737 H GLU A 46 -10.463 0.544 5.976 1.00 0.26 H -ATOM 738 HA GLU A 46 -13.077 1.706 5.136 1.00 0.25 H -ATOM 739 HB2 GLU A 46 -12.650 2.674 7.668 1.00 0.94 H -ATOM 740 HB3 GLU A 46 -13.570 1.217 7.300 1.00 0.93 H -ATOM 741 HG2 GLU A 46 -11.404 -0.077 7.463 1.00 1.86 H -ATOM 742 HG3 GLU A 46 -10.651 1.397 8.071 1.00 1.97 H -ATOM 743 N TYR A 47 -12.285 4.047 4.861 1.00 0.22 N -ATOM 744 CA TYR A 47 -11.744 5.402 4.559 1.00 0.22 C -ATOM 745 C TYR A 47 -12.564 6.446 5.329 1.00 0.26 C -ATOM 746 O TYR A 47 -13.586 6.110 5.892 1.00 0.29 O -ATOM 747 CB TYR A 47 -11.851 5.623 3.045 1.00 0.24 C -ATOM 748 CG TYR A 47 -10.868 4.720 2.323 1.00 0.24 C -ATOM 749 CD1 TYR A 47 -9.830 4.081 3.021 1.00 1.25 C -ATOM 750 CD2 TYR A 47 -10.994 4.520 0.945 1.00 1.21 C -ATOM 751 CE1 TYR A 47 -8.935 3.251 2.342 1.00 1.27 C -ATOM 752 CE2 TYR A 47 -10.094 3.692 0.272 1.00 1.20 C -ATOM 753 CZ TYR A 47 -9.067 3.058 0.970 1.00 0.29 C -ATOM 754 OH TYR A 47 -8.181 2.239 0.301 1.00 0.34 O -ATOM 755 H TYR A 47 -13.186 3.805 4.566 1.00 0.24 H -ATOM 756 HA TYR A 47 -10.715 5.454 4.865 1.00 0.21 H -ATOM 757 HB2 TYR A 47 -12.851 5.384 2.720 1.00 0.27 H -ATOM 758 HB3 TYR A 47 -11.639 6.648 2.806 1.00 0.26 H -ATOM 759 HD1 TYR A 47 -9.713 4.232 4.078 1.00 2.17 H -ATOM 760 HD2 TYR A 47 -11.776 5.012 0.397 1.00 2.14 H -ATOM 761 HE1 TYR A 47 -8.130 2.771 2.877 1.00 2.20 H -ATOM 762 HE2 TYR A 47 -10.182 3.551 -0.798 1.00 2.11 H -ATOM 763 HH TYR A 47 -7.325 2.299 0.736 1.00 0.80 H -ATOM 764 N PRO A 48 -12.102 7.682 5.359 1.00 0.27 N -ATOM 765 CA PRO A 48 -10.858 8.134 4.685 1.00 0.25 C -ATOM 766 C PRO A 48 -9.620 7.409 5.219 1.00 0.22 C -ATOM 767 O PRO A 48 -9.455 7.234 6.406 1.00 0.30 O -ATOM 768 CB PRO A 48 -10.761 9.631 5.010 1.00 0.28 C -ATOM 769 CG PRO A 48 -11.970 10.004 5.902 1.00 0.33 C -ATOM 770 CD PRO A 48 -12.815 8.738 6.097 1.00 0.32 C -ATOM 771 HA PRO A 48 -10.933 8.008 3.624 1.00 0.25 H -ATOM 772 HB2 PRO A 48 -9.838 9.831 5.537 1.00 0.28 H -ATOM 773 HB3 PRO A 48 -10.794 10.207 4.098 1.00 0.29 H -ATOM 774 HG2 PRO A 48 -11.620 10.365 6.859 1.00 0.34 H -ATOM 775 HG3 PRO A 48 -12.563 10.764 5.417 1.00 0.35 H -ATOM 776 HD2 PRO A 48 -12.878 8.489 7.148 1.00 0.34 H -ATOM 777 HD3 PRO A 48 -13.802 8.877 5.683 1.00 0.35 H -ATOM 778 N LEU A 49 -8.744 7.000 4.338 1.00 0.20 N -ATOM 779 CA LEU A 49 -7.502 6.298 4.775 1.00 0.19 C -ATOM 780 C LEU A 49 -6.301 7.182 4.462 1.00 0.19 C -ATOM 781 O LEU A 49 -6.335 7.998 3.567 1.00 0.20 O -ATOM 782 CB LEU A 49 -7.362 4.977 3.994 1.00 0.18 C -ATOM 783 CG LEU A 49 -5.885 4.560 3.861 1.00 0.17 C -ATOM 784 CD1 LEU A 49 -5.350 4.066 5.209 1.00 0.20 C -ATOM 785 CD2 LEU A 49 -5.759 3.447 2.816 1.00 0.16 C -ATOM 786 H LEU A 49 -8.899 7.162 3.382 1.00 0.25 H -ATOM 787 HA LEU A 49 -7.545 6.095 5.834 1.00 0.20 H -ATOM 788 HB2 LEU A 49 -7.908 4.198 4.504 1.00 0.20 H -ATOM 789 HB3 LEU A 49 -7.773 5.116 3.007 1.00 0.19 H -ATOM 790 HG LEU A 49 -5.305 5.406 3.538 1.00 0.16 H -ATOM 791 HD11 LEU A 49 -6.077 4.273 5.980 1.00 0.96 H -ATOM 792 HD12 LEU A 49 -5.171 3.003 5.158 1.00 1.01 H -ATOM 793 HD13 LEU A 49 -4.420 4.578 5.444 1.00 0.99 H -ATOM 794 HD21 LEU A 49 -6.585 3.508 2.120 1.00 1.00 H -ATOM 795 HD22 LEU A 49 -4.827 3.566 2.278 1.00 1.04 H -ATOM 796 HD23 LEU A 49 -5.771 2.486 3.308 1.00 1.05 H -ATOM 797 N VAL A 50 -5.222 6.985 5.157 1.00 0.21 N -ATOM 798 CA VAL A 50 -4.003 7.770 4.857 1.00 0.22 C -ATOM 799 C VAL A 50 -2.919 6.786 4.408 1.00 0.20 C -ATOM 800 O VAL A 50 -2.748 5.736 4.987 1.00 0.21 O -ATOM 801 CB VAL A 50 -3.555 8.555 6.114 1.00 0.26 C -ATOM 802 CG1 VAL A 50 -2.135 8.158 6.542 1.00 0.26 C -ATOM 803 CG2 VAL A 50 -3.567 10.051 5.802 1.00 0.29 C -ATOM 804 H VAL A 50 -5.204 6.294 5.852 1.00 0.22 H -ATOM 805 HA VAL A 50 -4.212 8.463 4.054 1.00 0.23 H -ATOM 806 HB VAL A 50 -4.241 8.353 6.923 1.00 0.27 H -ATOM 807 HG11 VAL A 50 -1.496 8.116 5.669 1.00 1.02 H -ATOM 808 HG12 VAL A 50 -1.749 8.892 7.235 1.00 1.04 H -ATOM 809 HG13 VAL A 50 -2.159 7.190 7.019 1.00 1.01 H -ATOM 810 HG21 VAL A 50 -4.513 10.319 5.357 1.00 0.95 H -ATOM 811 HG22 VAL A 50 -3.426 10.609 6.716 1.00 1.05 H -ATOM 812 HG23 VAL A 50 -2.765 10.279 5.115 1.00 1.06 H -ATOM 813 N LEU A 51 -2.167 7.122 3.409 1.00 0.19 N -ATOM 814 CA LEU A 51 -1.081 6.210 2.976 1.00 0.18 C -ATOM 815 C LEU A 51 0.228 6.969 3.109 1.00 0.18 C -ATOM 816 O LEU A 51 0.745 7.517 2.155 1.00 0.20 O -ATOM 817 CB LEU A 51 -1.267 5.748 1.523 1.00 0.17 C -ATOM 818 CG LEU A 51 -0.106 4.823 1.149 1.00 0.19 C -ATOM 819 CD1 LEU A 51 -0.195 3.543 1.973 1.00 0.21 C -ATOM 820 CD2 LEU A 51 -0.185 4.451 -0.328 1.00 0.18 C -ATOM 821 H LEU A 51 -2.294 7.982 2.968 1.00 0.21 H -ATOM 822 HA LEU A 51 -1.059 5.348 3.629 1.00 0.17 H -ATOM 823 HB2 LEU A 51 -2.194 5.208 1.429 1.00 0.17 H -ATOM 824 HB3 LEU A 51 -1.277 6.600 0.866 1.00 0.18 H -ATOM 825 HG LEU A 51 0.832 5.319 1.350 1.00 0.24 H -ATOM 826 HD11 LEU A 51 -1.152 3.502 2.471 1.00 1.01 H -ATOM 827 HD12 LEU A 51 -0.093 2.690 1.317 1.00 1.01 H -ATOM 828 HD13 LEU A 51 0.597 3.530 2.707 1.00 0.99 H -ATOM 829 HD21 LEU A 51 -1.201 4.568 -0.675 1.00 1.05 H -ATOM 830 HD22 LEU A 51 0.471 5.093 -0.896 1.00 1.04 H -ATOM 831 HD23 LEU A 51 0.121 3.418 -0.450 1.00 1.02 H -ATOM 832 N GLU A 52 0.760 7.014 4.296 1.00 0.19 N -ATOM 833 CA GLU A 52 2.031 7.743 4.505 1.00 0.21 C -ATOM 834 C GLU A 52 3.158 6.861 3.988 1.00 0.19 C -ATOM 835 O GLU A 52 3.789 6.122 4.721 1.00 0.19 O -ATOM 836 CB GLU A 52 2.213 8.030 5.996 1.00 0.24 C -ATOM 837 CG GLU A 52 3.642 8.508 6.256 1.00 0.30 C -ATOM 838 CD GLU A 52 3.650 9.471 7.444 1.00 0.64 C -ATOM 839 OE1 GLU A 52 2.717 9.420 8.229 1.00 1.28 O -ATOM 840 OE2 GLU A 52 4.588 10.244 7.550 1.00 1.44 O -ATOM 841 H GLU A 52 0.318 6.571 5.050 1.00 0.20 H -ATOM 842 HA GLU A 52 2.015 8.670 3.953 1.00 0.23 H -ATOM 843 HB2 GLU A 52 1.512 8.798 6.299 1.00 0.25 H -ATOM 844 HB3 GLU A 52 2.025 7.130 6.562 1.00 0.24 H -ATOM 845 HG2 GLU A 52 4.271 7.658 6.477 1.00 0.57 H -ATOM 846 HG3 GLU A 52 4.017 9.017 5.381 1.00 0.52 H -ATOM 847 N TRP A 53 3.385 6.915 2.708 1.00 0.20 N -ATOM 848 CA TRP A 53 4.436 6.072 2.099 1.00 0.20 C -ATOM 849 C TRP A 53 5.813 6.694 2.321 1.00 0.24 C -ATOM 850 O TRP A 53 6.142 7.720 1.760 1.00 0.38 O -ATOM 851 CB TRP A 53 4.175 5.945 0.603 1.00 0.24 C -ATOM 852 CG TRP A 53 4.807 4.689 0.123 1.00 0.23 C -ATOM 853 CD1 TRP A 53 6.084 4.326 0.376 1.00 0.25 C -ATOM 854 CD2 TRP A 53 4.223 3.620 -0.671 1.00 0.21 C -ATOM 855 NE1 TRP A 53 6.325 3.103 -0.214 1.00 0.26 N -ATOM 856 CE2 TRP A 53 5.210 2.627 -0.872 1.00 0.24 C -ATOM 857 CE3 TRP A 53 2.948 3.416 -1.234 1.00 0.21 C -ATOM 858 CZ2 TRP A 53 4.946 1.474 -1.601 1.00 0.25 C -ATOM 859 CZ3 TRP A 53 2.684 2.251 -1.974 1.00 0.23 C -ATOM 860 CH2 TRP A 53 3.682 1.284 -2.156 1.00 0.25 C -ATOM 861 H TRP A 53 2.842 7.501 2.141 1.00 0.22 H -ATOM 862 HA TRP A 53 4.406 5.089 2.545 1.00 0.20 H -ATOM 863 HB2 TRP A 53 3.111 5.911 0.421 1.00 0.28 H -ATOM 864 HB3 TRP A 53 4.606 6.789 0.085 1.00 0.30 H -ATOM 865 HD1 TRP A 53 6.800 4.901 0.946 1.00 0.28 H -ATOM 866 HE1 TRP A 53 7.175 2.618 -0.182 1.00 0.29 H -ATOM 867 HE3 TRP A 53 2.166 4.156 -1.091 1.00 0.23 H -ATOM 868 HZ2 TRP A 53 5.715 0.731 -1.736 1.00 0.29 H -ATOM 869 HZ3 TRP A 53 1.712 2.103 -2.412 1.00 0.25 H -ATOM 870 HH2 TRP A 53 3.474 0.393 -2.726 1.00 0.27 H -ATOM 871 N ARG A 54 6.627 6.069 3.124 1.00 0.26 N -ATOM 872 CA ARG A 54 7.992 6.607 3.371 1.00 0.35 C -ATOM 873 C ARG A 54 8.988 5.823 2.515 1.00 0.49 C -ATOM 874 O ARG A 54 8.781 4.663 2.219 1.00 1.33 O -ATOM 875 CB ARG A 54 8.346 6.446 4.849 1.00 0.44 C -ATOM 876 CG ARG A 54 8.545 7.825 5.481 1.00 0.88 C -ATOM 877 CD ARG A 54 8.772 7.667 6.985 1.00 1.09 C -ATOM 878 NE ARG A 54 10.009 8.396 7.382 1.00 1.40 N -ATOM 879 CZ ARG A 54 10.254 8.632 8.637 1.00 1.87 C -ATOM 880 NH1 ARG A 54 10.719 7.683 9.399 1.00 2.47 N -ATOM 881 NH2 ARG A 54 10.035 9.816 9.133 1.00 2.46 N -ATOM 882 H ARG A 54 6.344 5.236 3.555 1.00 0.34 H -ATOM 883 HA ARG A 54 8.025 7.652 3.100 1.00 0.38 H -ATOM 884 HB2 ARG A 54 7.543 5.930 5.357 1.00 0.76 H -ATOM 885 HB3 ARG A 54 9.257 5.874 4.943 1.00 0.79 H -ATOM 886 HG2 ARG A 54 9.402 8.307 5.032 1.00 1.47 H -ATOM 887 HG3 ARG A 54 7.664 8.426 5.313 1.00 1.66 H -ATOM 888 HD2 ARG A 54 7.929 8.074 7.521 1.00 1.82 H -ATOM 889 HD3 ARG A 54 8.876 6.618 7.224 1.00 1.61 H -ATOM 890 HE ARG A 54 10.641 8.699 6.697 1.00 1.89 H -ATOM 891 HH11 ARG A 54 10.887 6.774 9.016 1.00 2.73 H -ATOM 892 HH12 ARG A 54 10.910 7.862 10.362 1.00 3.03 H -ATOM 893 HH21 ARG A 54 9.680 10.544 8.547 1.00 2.76 H -ATOM 894 HH22 ARG A 54 10.226 9.998 10.097 1.00 2.96 H -ATOM 895 N GLN A 55 10.062 6.439 2.107 1.00 0.53 N -ATOM 896 CA GLN A 55 11.050 5.709 1.264 1.00 0.46 C -ATOM 897 C GLN A 55 10.308 5.032 0.111 1.00 0.53 C -ATOM 898 O GLN A 55 10.193 3.826 0.056 1.00 1.30 O -ATOM 899 CB GLN A 55 11.759 4.650 2.111 1.00 0.55 C -ATOM 900 CG GLN A 55 13.251 4.974 2.186 1.00 1.05 C -ATOM 901 CD GLN A 55 13.542 5.750 3.472 1.00 1.22 C -ATOM 902 OE1 GLN A 55 12.710 5.822 4.354 1.00 1.82 O -ATOM 903 NE2 GLN A 55 14.698 6.338 3.616 1.00 1.89 N -ATOM 904 H GLN A 55 10.215 7.377 2.347 1.00 1.19 H -ATOM 905 HA GLN A 55 11.776 6.406 0.870 1.00 0.53 H -ATOM 906 HB2 GLN A 55 11.340 4.644 3.107 1.00 0.71 H -ATOM 907 HB3 GLN A 55 11.626 3.678 1.658 1.00 1.00 H -ATOM 908 HG2 GLN A 55 13.820 4.055 2.181 1.00 1.76 H -ATOM 909 HG3 GLN A 55 13.530 5.575 1.335 1.00 1.67 H -ATOM 910 HE21 GLN A 55 15.369 6.280 2.904 1.00 2.32 H -ATOM 911 HE22 GLN A 55 14.895 6.838 4.435 1.00 2.39 H -ATOM 912 N PHE A 56 9.791 5.807 -0.801 1.00 0.64 N -ATOM 913 CA PHE A 56 9.035 5.228 -1.949 1.00 0.57 C -ATOM 914 C PHE A 56 10.002 4.576 -2.944 1.00 0.71 C -ATOM 915 O PHE A 56 10.000 3.374 -3.124 1.00 1.62 O -ATOM 916 CB PHE A 56 8.267 6.356 -2.637 1.00 0.62 C -ATOM 917 CG PHE A 56 7.213 5.805 -3.572 1.00 0.57 C -ATOM 918 CD1 PHE A 56 6.938 4.430 -3.629 1.00 1.37 C -ATOM 919 CD2 PHE A 56 6.504 6.690 -4.386 1.00 1.31 C -ATOM 920 CE1 PHE A 56 5.953 3.951 -4.507 1.00 1.40 C -ATOM 921 CE2 PHE A 56 5.522 6.212 -5.260 1.00 1.40 C -ATOM 922 CZ PHE A 56 5.249 4.842 -5.323 1.00 0.79 C -ATOM 923 H PHE A 56 9.889 6.779 -0.725 1.00 1.28 H -ATOM 924 HA PHE A 56 8.339 4.490 -1.582 1.00 0.53 H -ATOM 925 HB2 PHE A 56 7.788 6.966 -1.886 1.00 0.66 H -ATOM 926 HB3 PHE A 56 8.959 6.965 -3.200 1.00 0.80 H -ATOM 927 HD1 PHE A 56 7.482 3.741 -3.004 1.00 2.26 H -ATOM 928 HD2 PHE A 56 6.705 7.752 -4.327 1.00 2.17 H -ATOM 929 HE1 PHE A 56 5.732 2.896 -4.550 1.00 2.26 H -ATOM 930 HE2 PHE A 56 4.978 6.900 -5.890 1.00 2.29 H -ATOM 931 HZ PHE A 56 4.493 4.472 -5.998 1.00 0.95 H -ATOM 932 N GLU A 57 10.824 5.355 -3.595 1.00 0.67 N -ATOM 933 CA GLU A 57 11.784 4.768 -4.576 1.00 0.65 C -ATOM 934 C GLU A 57 12.637 3.708 -3.882 1.00 0.58 C -ATOM 935 O GLU A 57 13.002 2.709 -4.467 1.00 0.58 O -ATOM 936 CB GLU A 57 12.703 5.861 -5.118 1.00 0.80 C -ATOM 937 CG GLU A 57 11.991 6.634 -6.229 1.00 1.16 C -ATOM 938 CD GLU A 57 12.794 7.891 -6.571 1.00 1.75 C -ATOM 939 OE1 GLU A 57 13.812 8.110 -5.935 1.00 2.34 O -ATOM 940 OE2 GLU A 57 12.378 8.612 -7.462 1.00 2.41 O -ATOM 941 H GLU A 57 10.810 6.322 -3.440 1.00 1.34 H -ATOM 942 HA GLU A 57 11.238 4.318 -5.392 1.00 0.66 H -ATOM 943 HB2 GLU A 57 12.966 6.536 -4.317 1.00 1.21 H -ATOM 944 HB3 GLU A 57 13.597 5.405 -5.514 1.00 1.06 H -ATOM 945 HG2 GLU A 57 11.908 6.009 -7.106 1.00 1.71 H -ATOM 946 HG3 GLU A 57 11.004 6.919 -5.896 1.00 1.62 H -ATOM 947 N GLN A 58 12.961 3.924 -2.638 1.00 0.58 N -ATOM 948 CA GLN A 58 13.786 2.942 -1.899 1.00 0.60 C -ATOM 949 C GLN A 58 12.982 1.655 -1.731 1.00 0.53 C -ATOM 950 O GLN A 58 13.524 0.569 -1.730 1.00 0.56 O -ATOM 951 CB GLN A 58 14.158 3.516 -0.530 1.00 0.69 C -ATOM 952 CG GLN A 58 15.064 4.735 -0.723 1.00 0.94 C -ATOM 953 CD GLN A 58 16.526 4.322 -0.542 1.00 1.56 C -ATOM 954 OE1 GLN A 58 16.810 3.268 -0.008 1.00 2.34 O -ATOM 955 NE2 GLN A 58 17.472 5.114 -0.966 1.00 1.94 N -ATOM 956 H GLN A 58 12.664 4.732 -2.195 1.00 0.61 H -ATOM 957 HA GLN A 58 14.680 2.741 -2.460 1.00 0.68 H -ATOM 958 HB2 GLN A 58 13.260 3.812 -0.007 1.00 0.78 H -ATOM 959 HB3 GLN A 58 14.682 2.768 0.046 1.00 0.82 H -ATOM 960 HG2 GLN A 58 14.923 5.132 -1.718 1.00 1.18 H -ATOM 961 HG3 GLN A 58 14.813 5.490 0.004 1.00 1.25 H -ATOM 962 HE21 GLN A 58 17.243 5.964 -1.397 1.00 2.09 H -ATOM 963 HE22 GLN A 58 18.412 4.859 -0.855 1.00 2.49 H -ATOM 964 N SER A 59 11.685 1.773 -1.611 1.00 0.52 N -ATOM 965 CA SER A 59 10.829 0.560 -1.473 1.00 0.52 C -ATOM 966 C SER A 59 10.318 0.172 -2.859 1.00 0.44 C -ATOM 967 O SER A 59 9.371 -0.576 -3.002 1.00 0.48 O -ATOM 968 CB SER A 59 9.639 0.859 -0.562 1.00 0.65 C -ATOM 969 OG SER A 59 9.861 0.266 0.709 1.00 1.39 O -ATOM 970 H SER A 59 11.273 2.661 -1.630 1.00 0.57 H -ATOM 971 HA SER A 59 11.414 -0.253 -1.061 1.00 0.57 H -ATOM 972 HB2 SER A 59 9.530 1.923 -0.444 1.00 1.32 H -ATOM 973 HB3 SER A 59 8.739 0.455 -1.005 1.00 1.16 H -ATOM 974 HG SER A 59 9.090 0.437 1.254 1.00 1.85 H -ATOM 975 N LYS A 60 10.954 0.675 -3.881 1.00 0.41 N -ATOM 976 CA LYS A 60 10.532 0.342 -5.266 1.00 0.42 C -ATOM 977 C LYS A 60 11.614 -0.520 -5.922 1.00 0.44 C -ATOM 978 O LYS A 60 11.326 -1.436 -6.666 1.00 0.55 O -ATOM 979 CB LYS A 60 10.356 1.636 -6.062 1.00 0.51 C -ATOM 980 CG LYS A 60 9.518 1.361 -7.311 1.00 1.03 C -ATOM 981 CD LYS A 60 9.317 2.665 -8.084 1.00 1.61 C -ATOM 982 CE LYS A 60 9.529 2.412 -9.575 1.00 2.36 C -ATOM 983 NZ LYS A 60 10.507 3.397 -10.112 1.00 3.11 N -ATOM 984 H LYS A 60 11.719 1.272 -3.737 1.00 0.45 H -ATOM 985 HA LYS A 60 9.599 -0.201 -5.242 1.00 0.45 H -ATOM 986 HB2 LYS A 60 9.855 2.369 -5.448 1.00 0.84 H -ATOM 987 HB3 LYS A 60 11.324 2.012 -6.356 1.00 0.92 H -ATOM 988 HG2 LYS A 60 10.029 0.643 -7.938 1.00 1.56 H -ATOM 989 HG3 LYS A 60 8.557 0.967 -7.020 1.00 1.36 H -ATOM 990 HD2 LYS A 60 8.313 3.027 -7.920 1.00 2.03 H -ATOM 991 HD3 LYS A 60 10.027 3.403 -7.741 1.00 2.04 H -ATOM 992 HE2 LYS A 60 9.908 1.412 -9.721 1.00 2.76 H -ATOM 993 HE3 LYS A 60 8.588 2.521 -10.093 1.00 2.69 H -ATOM 994 HZ1 LYS A 60 10.227 4.356 -9.825 1.00 3.41 H -ATOM 995 HZ2 LYS A 60 11.453 3.188 -9.737 1.00 3.45 H -ATOM 996 HZ3 LYS A 60 10.522 3.336 -11.150 1.00 3.55 H -ATOM 997 N GLN A 61 12.860 -0.228 -5.655 1.00 0.51 N -ATOM 998 CA GLN A 61 13.963 -1.020 -6.264 1.00 0.62 C -ATOM 999 C GLN A 61 14.010 -2.425 -5.651 1.00 0.60 C -ATOM 1000 O GLN A 61 13.841 -3.416 -6.332 1.00 0.66 O -ATOM 1001 CB GLN A 61 15.297 -0.315 -6.006 1.00 0.73 C -ATOM 1002 CG GLN A 61 15.326 1.021 -6.751 1.00 1.14 C -ATOM 1003 CD GLN A 61 16.704 1.221 -7.385 1.00 1.66 C -ATOM 1004 OE1 GLN A 61 17.499 0.303 -7.440 1.00 2.16 O -ATOM 1005 NE2 GLN A 61 17.024 2.390 -7.868 1.00 2.39 N -ATOM 1006 H GLN A 61 13.070 0.519 -5.059 1.00 0.58 H -ATOM 1007 HA GLN A 61 13.798 -1.092 -7.320 1.00 0.68 H -ATOM 1008 HB2 GLN A 61 15.410 -0.139 -4.945 1.00 0.81 H -ATOM 1009 HB3 GLN A 61 16.106 -0.938 -6.356 1.00 0.88 H -ATOM 1010 HG2 GLN A 61 14.571 1.019 -7.523 1.00 1.53 H -ATOM 1011 HG3 GLN A 61 15.131 1.825 -6.057 1.00 1.54 H -ATOM 1012 HE21 GLN A 61 16.383 3.131 -7.822 1.00 2.75 H -ATOM 1013 HE22 GLN A 61 17.904 2.528 -8.276 1.00 2.92 H -ATOM 1014 N LEU A 62 14.264 -2.497 -4.372 1.00 0.64 N -ATOM 1015 CA LEU A 62 14.358 -3.820 -3.661 1.00 0.71 C -ATOM 1016 C LEU A 62 13.391 -4.833 -4.276 1.00 0.67 C -ATOM 1017 O LEU A 62 13.653 -6.019 -4.302 1.00 0.94 O -ATOM 1018 CB LEU A 62 13.995 -3.678 -2.170 1.00 0.78 C -ATOM 1019 CG LEU A 62 13.609 -2.241 -1.817 1.00 0.78 C -ATOM 1020 CD1 LEU A 62 12.330 -1.844 -2.561 1.00 0.66 C -ATOM 1021 CD2 LEU A 62 13.367 -2.146 -0.310 1.00 0.94 C -ATOM 1022 H LEU A 62 14.415 -1.673 -3.879 1.00 0.70 H -ATOM 1023 HA LEU A 62 15.366 -4.197 -3.745 1.00 0.80 H -ATOM 1024 HB2 LEU A 62 13.165 -4.329 -1.946 1.00 0.78 H -ATOM 1025 HB3 LEU A 62 14.843 -3.970 -1.571 1.00 0.89 H -ATOM 1026 HG LEU A 62 14.411 -1.572 -2.092 1.00 0.81 H -ATOM 1027 HD11 LEU A 62 12.281 -2.353 -3.506 1.00 1.33 H -ATOM 1028 HD12 LEU A 62 11.465 -2.111 -1.971 1.00 1.10 H -ATOM 1029 HD13 LEU A 62 12.337 -0.784 -2.731 1.00 1.10 H -ATOM 1030 HD21 LEU A 62 12.694 -2.933 -0.004 1.00 1.39 H -ATOM 1031 HD22 LEU A 62 14.306 -2.252 0.212 1.00 1.38 H -ATOM 1032 HD23 LEU A 62 12.930 -1.187 -0.076 1.00 1.48 H -ATOM 1033 N THR A 63 12.276 -4.379 -4.770 1.00 0.58 N -ATOM 1034 CA THR A 63 11.298 -5.309 -5.376 1.00 0.70 C -ATOM 1035 C THR A 63 10.933 -4.785 -6.761 1.00 0.81 C -ATOM 1036 O THR A 63 9.802 -4.445 -7.030 1.00 0.89 O -ATOM 1037 CB THR A 63 10.042 -5.450 -4.482 1.00 0.65 C -ATOM 1038 OG1 THR A 63 8.893 -5.599 -5.300 1.00 0.72 O -ATOM 1039 CG2 THR A 63 9.848 -4.231 -3.559 1.00 0.52 C -ATOM 1040 H THR A 63 12.087 -3.425 -4.752 1.00 0.65 H -ATOM 1041 HA THR A 63 11.761 -6.276 -5.486 1.00 0.91 H -ATOM 1042 HB THR A 63 10.150 -6.332 -3.870 1.00 0.82 H -ATOM 1043 HG1 THR A 63 9.001 -6.400 -5.817 1.00 1.10 H -ATOM 1044 HG21 THR A 63 10.697 -3.574 -3.623 1.00 1.22 H -ATOM 1045 HG22 THR A 63 8.959 -3.696 -3.856 1.00 1.12 H -ATOM 1046 HG23 THR A 63 9.735 -4.567 -2.537 1.00 1.06 H -ATOM 1047 N GLU A 64 11.921 -4.721 -7.629 1.00 0.95 N -ATOM 1048 CA GLU A 64 11.731 -4.227 -9.035 1.00 1.21 C -ATOM 1049 C GLU A 64 10.247 -4.117 -9.389 1.00 1.18 C -ATOM 1050 O GLU A 64 9.570 -5.108 -9.578 1.00 1.53 O -ATOM 1051 CB GLU A 64 12.403 -5.214 -9.993 1.00 1.55 C -ATOM 1052 CG GLU A 64 12.903 -4.472 -11.231 1.00 1.91 C -ATOM 1053 CD GLU A 64 14.052 -5.257 -11.865 1.00 2.44 C -ATOM 1054 OE1 GLU A 64 14.291 -6.373 -11.432 1.00 3.09 O -ATOM 1055 OE2 GLU A 64 14.675 -4.730 -12.771 1.00 2.79 O -ATOM 1056 H GLU A 64 12.817 -5.003 -7.344 1.00 0.95 H -ATOM 1057 HA GLU A 64 12.197 -3.260 -9.140 1.00 1.31 H -ATOM 1058 HB2 GLU A 64 13.237 -5.686 -9.495 1.00 1.89 H -ATOM 1059 HB3 GLU A 64 11.689 -5.968 -10.291 1.00 1.80 H -ATOM 1060 HG2 GLU A 64 12.095 -4.376 -11.943 1.00 2.30 H -ATOM 1061 HG3 GLU A 64 13.252 -3.491 -10.947 1.00 2.19 H -ATOM 1062 N ASN A 65 9.732 -2.920 -9.470 1.00 1.70 N -ATOM 1063 CA ASN A 65 8.289 -2.761 -9.802 1.00 1.68 C -ATOM 1064 C ASN A 65 7.456 -3.157 -8.582 1.00 0.85 C -ATOM 1065 O ASN A 65 6.375 -3.697 -8.706 1.00 1.09 O -ATOM 1066 CB ASN A 65 7.944 -3.685 -10.974 1.00 2.27 C -ATOM 1067 CG ASN A 65 6.828 -3.063 -11.814 1.00 2.89 C -ATOM 1068 OD1 ASN A 65 6.854 -1.884 -12.103 1.00 3.24 O -ATOM 1069 ND2 ASN A 65 5.844 -3.815 -12.224 1.00 3.66 N -ATOM 1070 H ASN A 65 10.290 -2.131 -9.307 1.00 2.39 H -ATOM 1071 HA ASN A 65 8.085 -1.736 -10.071 1.00 2.30 H -ATOM 1072 HB2 ASN A 65 8.821 -3.829 -11.589 1.00 2.72 H -ATOM 1073 HB3 ASN A 65 7.613 -4.640 -10.593 1.00 2.52 H -ATOM 1074 HD21 ASN A 65 5.826 -4.768 -11.993 1.00 3.87 H -ATOM 1075 HD22 ASN A 65 5.124 -3.429 -12.766 1.00 4.28 H -ATOM 1076 N GLY A 66 7.968 -2.928 -7.401 1.00 0.56 N -ATOM 1077 CA GLY A 66 7.225 -3.330 -6.177 1.00 1.20 C -ATOM 1078 C GLY A 66 6.279 -2.227 -5.680 1.00 0.91 C -ATOM 1079 O GLY A 66 5.073 -2.381 -5.677 1.00 1.26 O -ATOM 1080 H GLY A 66 8.861 -2.521 -7.319 1.00 0.73 H -ATOM 1081 HA2 GLY A 66 6.652 -4.220 -6.387 1.00 1.86 H -ATOM 1082 HA3 GLY A 66 7.945 -3.548 -5.395 1.00 1.89 H -ATOM 1083 N ALA A 67 6.826 -1.155 -5.185 1.00 0.39 N -ATOM 1084 CA ALA A 67 5.996 -0.071 -4.590 1.00 0.46 C -ATOM 1085 C ALA A 67 5.313 0.846 -5.615 1.00 0.34 C -ATOM 1086 O ALA A 67 4.352 1.513 -5.286 1.00 0.53 O -ATOM 1087 CB ALA A 67 6.909 0.777 -3.713 1.00 0.64 C -ATOM 1088 H ALA A 67 7.795 -1.087 -5.142 1.00 0.28 H -ATOM 1089 HA ALA A 67 5.245 -0.516 -3.971 1.00 0.76 H -ATOM 1090 HB1 ALA A 67 7.781 1.063 -4.283 1.00 1.13 H -ATOM 1091 HB2 ALA A 67 6.385 1.660 -3.391 1.00 1.32 H -ATOM 1092 HB3 ALA A 67 7.213 0.202 -2.851 1.00 1.26 H -ATOM 1093 N GLU A 68 5.778 0.935 -6.823 1.00 0.27 N -ATOM 1094 CA GLU A 68 5.129 1.851 -7.769 1.00 0.38 C -ATOM 1095 C GLU A 68 3.751 1.292 -8.176 1.00 0.39 C -ATOM 1096 O GLU A 68 2.884 2.021 -8.617 1.00 0.49 O -ATOM 1097 CB GLU A 68 6.069 2.020 -8.971 1.00 0.51 C -ATOM 1098 CG GLU A 68 5.274 2.020 -10.258 1.00 1.38 C -ATOM 1099 CD GLU A 68 6.148 2.521 -11.410 1.00 1.57 C -ATOM 1100 OE1 GLU A 68 6.989 3.370 -11.165 1.00 1.83 O -ATOM 1101 OE2 GLU A 68 5.961 2.047 -12.518 1.00 2.27 O -ATOM 1102 H GLU A 68 6.553 0.431 -7.109 1.00 0.40 H -ATOM 1103 HA GLU A 68 4.997 2.803 -7.289 1.00 0.45 H -ATOM 1104 HB2 GLU A 68 6.607 2.952 -8.879 1.00 1.06 H -ATOM 1105 HB3 GLU A 68 6.773 1.201 -8.989 1.00 1.06 H -ATOM 1106 HG2 GLU A 68 4.950 1.011 -10.449 1.00 2.01 H -ATOM 1107 HG3 GLU A 68 4.418 2.664 -10.144 1.00 2.12 H -ATOM 1108 N SER A 69 3.544 0.011 -8.034 1.00 0.39 N -ATOM 1109 CA SER A 69 2.227 -0.585 -8.417 1.00 0.47 C -ATOM 1110 C SER A 69 1.196 -0.382 -7.297 1.00 0.37 C -ATOM 1111 O SER A 69 0.120 0.157 -7.510 1.00 0.35 O -ATOM 1112 CB SER A 69 2.405 -2.082 -8.669 1.00 0.58 C -ATOM 1113 OG SER A 69 2.127 -2.366 -10.033 1.00 0.90 O -ATOM 1114 H SER A 69 4.256 -0.563 -7.679 1.00 0.40 H -ATOM 1115 HA SER A 69 1.871 -0.112 -9.320 1.00 0.55 H -ATOM 1116 HB2 SER A 69 3.420 -2.368 -8.447 1.00 0.81 H -ATOM 1117 HB3 SER A 69 1.730 -2.635 -8.029 1.00 0.78 H -ATOM 1118 HG SER A 69 2.943 -2.269 -10.529 1.00 1.26 H -ATOM 1119 N VAL A 70 1.509 -0.818 -6.106 1.00 0.34 N -ATOM 1120 CA VAL A 70 0.544 -0.662 -4.984 1.00 0.27 C -ATOM 1121 C VAL A 70 0.107 0.793 -4.912 1.00 0.20 C -ATOM 1122 O VAL A 70 -1.057 1.098 -4.748 1.00 0.20 O -ATOM 1123 CB VAL A 70 1.215 -1.063 -3.671 1.00 0.31 C -ATOM 1124 CG1 VAL A 70 0.288 -0.737 -2.499 1.00 0.29 C -ATOM 1125 CG2 VAL A 70 1.504 -2.565 -3.687 1.00 0.41 C -ATOM 1126 H VAL A 70 2.375 -1.246 -5.951 1.00 0.38 H -ATOM 1127 HA VAL A 70 -0.317 -1.290 -5.158 1.00 0.28 H -ATOM 1128 HB VAL A 70 2.138 -0.519 -3.561 1.00 0.33 H -ATOM 1129 HG11 VAL A 70 -0.469 -0.036 -2.819 1.00 1.06 H -ATOM 1130 HG12 VAL A 70 -0.186 -1.644 -2.153 1.00 1.07 H -ATOM 1131 HG13 VAL A 70 0.863 -0.303 -1.696 1.00 1.02 H -ATOM 1132 HG21 VAL A 70 0.701 -3.081 -4.191 1.00 1.06 H -ATOM 1133 HG22 VAL A 70 2.432 -2.747 -4.209 1.00 1.03 H -ATOM 1134 HG23 VAL A 70 1.585 -2.927 -2.673 1.00 0.96 H -ATOM 1135 N LEU A 71 1.033 1.696 -5.048 1.00 0.24 N -ATOM 1136 CA LEU A 71 0.663 3.134 -5.002 1.00 0.23 C -ATOM 1137 C LEU A 71 -0.340 3.411 -6.113 1.00 0.23 C -ATOM 1138 O LEU A 71 -1.335 4.061 -5.909 1.00 0.23 O -ATOM 1139 CB LEU A 71 1.897 3.996 -5.229 1.00 0.30 C -ATOM 1140 CG LEU A 71 1.476 5.464 -5.305 1.00 0.35 C -ATOM 1141 CD1 LEU A 71 1.177 5.986 -3.899 1.00 0.36 C -ATOM 1142 CD2 LEU A 71 2.605 6.290 -5.924 1.00 0.43 C -ATOM 1143 H LEU A 71 1.966 1.424 -5.191 1.00 0.31 H -ATOM 1144 HA LEU A 71 0.223 3.368 -4.044 1.00 0.21 H -ATOM 1145 HB2 LEU A 71 2.595 3.856 -4.416 1.00 0.30 H -ATOM 1146 HB3 LEU A 71 2.355 3.708 -6.157 1.00 0.34 H -ATOM 1147 HG LEU A 71 0.588 5.549 -5.916 1.00 0.40 H -ATOM 1148 HD11 LEU A 71 0.910 5.159 -3.258 1.00 1.03 H -ATOM 1149 HD12 LEU A 71 2.053 6.479 -3.504 1.00 1.04 H -ATOM 1150 HD13 LEU A 71 0.357 6.687 -3.942 1.00 1.06 H -ATOM 1151 HD21 LEU A 71 3.189 5.665 -6.584 1.00 1.11 H -ATOM 1152 HD22 LEU A 71 2.185 7.111 -6.485 1.00 1.14 H -ATOM 1153 HD23 LEU A 71 3.238 6.677 -5.140 1.00 1.05 H -ATOM 1154 N GLN A 72 -0.083 2.914 -7.289 1.00 0.28 N -ATOM 1155 CA GLN A 72 -1.027 3.138 -8.419 1.00 0.30 C -ATOM 1156 C GLN A 72 -2.417 2.716 -7.977 1.00 0.25 C -ATOM 1157 O GLN A 72 -3.408 3.314 -8.334 1.00 0.25 O -ATOM 1158 CB GLN A 72 -0.583 2.279 -9.617 1.00 0.35 C -ATOM 1159 CG GLN A 72 -1.789 1.868 -10.473 1.00 1.18 C -ATOM 1160 CD GLN A 72 -1.304 1.317 -11.813 1.00 1.42 C -ATOM 1161 OE1 GLN A 72 -1.069 2.064 -12.742 1.00 1.78 O -ATOM 1162 NE2 GLN A 72 -1.144 0.029 -11.955 1.00 1.97 N -ATOM 1163 H GLN A 72 0.729 2.385 -7.429 1.00 0.33 H -ATOM 1164 HA GLN A 72 -1.035 4.183 -8.688 1.00 0.31 H -ATOM 1165 HB2 GLN A 72 0.102 2.839 -10.221 1.00 0.83 H -ATOM 1166 HB3 GLN A 72 -0.089 1.391 -9.253 1.00 0.78 H -ATOM 1167 HG2 GLN A 72 -2.354 1.107 -9.953 1.00 1.81 H -ATOM 1168 HG3 GLN A 72 -2.419 2.728 -10.645 1.00 1.80 H -ATOM 1169 HE21 GLN A 72 -1.334 -0.574 -11.206 1.00 2.20 H -ATOM 1170 HE22 GLN A 72 -0.834 -0.334 -12.811 1.00 2.45 H -ATOM 1171 N VAL A 73 -2.487 1.666 -7.230 1.00 0.23 N -ATOM 1172 CA VAL A 73 -3.797 1.162 -6.774 1.00 0.20 C -ATOM 1173 C VAL A 73 -4.352 2.055 -5.661 1.00 0.16 C -ATOM 1174 O VAL A 73 -5.547 2.201 -5.514 1.00 0.16 O -ATOM 1175 CB VAL A 73 -3.590 -0.254 -6.268 1.00 0.21 C -ATOM 1176 CG1 VAL A 73 -4.840 -0.752 -5.547 1.00 0.20 C -ATOM 1177 CG2 VAL A 73 -3.258 -1.151 -7.468 1.00 0.26 C -ATOM 1178 H VAL A 73 -1.670 1.188 -6.985 1.00 0.24 H -ATOM 1179 HA VAL A 73 -4.479 1.151 -7.604 1.00 0.22 H -ATOM 1180 HB VAL A 73 -2.769 -0.256 -5.582 1.00 0.21 H -ATOM 1181 HG11 VAL A 73 -5.470 0.090 -5.302 1.00 1.02 H -ATOM 1182 HG12 VAL A 73 -5.383 -1.429 -6.187 1.00 1.04 H -ATOM 1183 HG13 VAL A 73 -4.554 -1.261 -4.642 1.00 1.05 H -ATOM 1184 HG21 VAL A 73 -3.680 -0.717 -8.366 1.00 1.00 H -ATOM 1185 HG22 VAL A 73 -2.183 -1.216 -7.579 1.00 1.08 H -ATOM 1186 HG23 VAL A 73 -3.668 -2.140 -7.314 1.00 1.09 H -ATOM 1187 N PHE A 74 -3.501 2.649 -4.873 1.00 0.15 N -ATOM 1188 CA PHE A 74 -4.001 3.529 -3.773 1.00 0.14 C -ATOM 1189 C PHE A 74 -4.501 4.858 -4.358 1.00 0.16 C -ATOM 1190 O PHE A 74 -5.460 5.440 -3.887 1.00 0.18 O -ATOM 1191 CB PHE A 74 -2.868 3.807 -2.778 1.00 0.14 C -ATOM 1192 CG PHE A 74 -2.926 2.806 -1.651 1.00 0.12 C -ATOM 1193 CD1 PHE A 74 -3.895 2.932 -0.650 1.00 0.16 C -ATOM 1194 CD2 PHE A 74 -2.007 1.751 -1.608 1.00 0.16 C -ATOM 1195 CE1 PHE A 74 -3.946 2.003 0.395 1.00 0.18 C -ATOM 1196 CE2 PHE A 74 -2.058 0.822 -0.563 1.00 0.19 C -ATOM 1197 CZ PHE A 74 -3.027 0.949 0.439 1.00 0.19 C -ATOM 1198 H PHE A 74 -2.537 2.512 -5.002 1.00 0.16 H -ATOM 1199 HA PHE A 74 -4.814 3.036 -3.262 1.00 0.13 H -ATOM 1200 HB2 PHE A 74 -1.915 3.724 -3.278 1.00 0.17 H -ATOM 1201 HB3 PHE A 74 -2.979 4.803 -2.377 1.00 0.17 H -ATOM 1202 HD1 PHE A 74 -4.602 3.748 -0.683 1.00 0.21 H -ATOM 1203 HD2 PHE A 74 -1.260 1.654 -2.381 1.00 0.21 H -ATOM 1204 HE1 PHE A 74 -4.694 2.098 1.167 1.00 0.24 H -ATOM 1205 HE2 PHE A 74 -1.349 0.008 -0.529 1.00 0.26 H -ATOM 1206 HZ PHE A 74 -3.065 0.235 1.245 1.00 0.23 H -ATOM 1207 N ARG A 75 -3.859 5.334 -5.388 1.00 0.19 N -ATOM 1208 CA ARG A 75 -4.271 6.610 -6.018 1.00 0.23 C -ATOM 1209 C ARG A 75 -5.453 6.341 -6.929 1.00 0.24 C -ATOM 1210 O ARG A 75 -6.368 7.124 -7.030 1.00 0.33 O -ATOM 1211 CB ARG A 75 -3.119 7.150 -6.851 1.00 0.26 C -ATOM 1212 CG ARG A 75 -1.995 7.625 -5.930 1.00 0.54 C -ATOM 1213 CD ARG A 75 -1.790 9.130 -6.107 1.00 1.28 C -ATOM 1214 NE ARG A 75 -1.186 9.394 -7.445 1.00 1.38 N -ATOM 1215 CZ ARG A 75 -1.177 10.604 -7.930 1.00 1.76 C -ATOM 1216 NH1 ARG A 75 -1.310 11.627 -7.134 1.00 2.43 N -ATOM 1217 NH2 ARG A 75 -1.032 10.790 -9.212 1.00 2.43 N -ATOM 1218 H ARG A 75 -3.112 4.847 -5.752 1.00 0.21 H -ATOM 1219 HA ARG A 75 -4.539 7.316 -5.258 1.00 0.23 H -ATOM 1220 HB2 ARG A 75 -2.755 6.364 -7.492 1.00 0.48 H -ATOM 1221 HB3 ARG A 75 -3.466 7.973 -7.453 1.00 0.51 H -ATOM 1222 HG2 ARG A 75 -2.259 7.415 -4.904 1.00 0.91 H -ATOM 1223 HG3 ARG A 75 -1.081 7.107 -6.179 1.00 1.01 H -ATOM 1224 HD2 ARG A 75 -2.741 9.634 -6.035 1.00 2.01 H -ATOM 1225 HD3 ARG A 75 -1.130 9.496 -5.334 1.00 1.94 H -ATOM 1226 HE ARG A 75 -0.793 8.660 -7.960 1.00 1.94 H -ATOM 1227 HH11 ARG A 75 -1.419 11.483 -6.150 1.00 2.67 H -ATOM 1228 HH12 ARG A 75 -1.301 12.554 -7.505 1.00 3.11 H -ATOM 1229 HH21 ARG A 75 -0.928 10.004 -9.821 1.00 2.68 H -ATOM 1230 HH22 ARG A 75 -1.023 11.717 -9.585 1.00 3.12 H -ATOM 1231 N GLU A 76 -5.429 5.219 -7.581 1.00 0.22 N -ATOM 1232 CA GLU A 76 -6.544 4.838 -8.482 1.00 0.23 C -ATOM 1233 C GLU A 76 -7.787 4.692 -7.616 1.00 0.21 C -ATOM 1234 O GLU A 76 -8.839 5.219 -7.917 1.00 0.23 O -ATOM 1235 CB GLU A 76 -6.206 3.501 -9.129 1.00 0.24 C -ATOM 1236 CG GLU A 76 -5.555 3.723 -10.494 1.00 0.30 C -ATOM 1237 CD GLU A 76 -6.631 4.058 -11.527 1.00 0.89 C -ATOM 1238 OE1 GLU A 76 -7.781 3.734 -11.282 1.00 1.65 O -ATOM 1239 OE2 GLU A 76 -6.286 4.632 -12.547 1.00 1.48 O -ATOM 1240 H GLU A 76 -4.674 4.615 -7.461 1.00 0.25 H -ATOM 1241 HA GLU A 76 -6.696 5.595 -9.236 1.00 0.26 H -ATOM 1242 HB2 GLU A 76 -5.521 2.982 -8.487 1.00 0.23 H -ATOM 1243 HB3 GLU A 76 -7.101 2.911 -9.243 1.00 0.24 H -ATOM 1244 HG2 GLU A 76 -4.850 4.539 -10.427 1.00 0.60 H -ATOM 1245 HG3 GLU A 76 -5.037 2.822 -10.793 1.00 0.60 H -ATOM 1246 N ALA A 77 -7.653 4.005 -6.512 1.00 0.18 N -ATOM 1247 CA ALA A 77 -8.796 3.857 -5.591 1.00 0.17 C -ATOM 1248 C ALA A 77 -9.143 5.259 -5.113 1.00 0.19 C -ATOM 1249 O ALA A 77 -10.294 5.632 -5.003 1.00 0.20 O -ATOM 1250 CB ALA A 77 -8.403 2.975 -4.403 1.00 0.17 C -ATOM 1251 H ALA A 77 -6.794 3.616 -6.281 1.00 0.17 H -ATOM 1252 HA ALA A 77 -9.630 3.426 -6.117 1.00 0.18 H -ATOM 1253 HB1 ALA A 77 -7.980 2.047 -4.765 1.00 0.99 H -ATOM 1254 HB2 ALA A 77 -7.671 3.491 -3.799 1.00 0.97 H -ATOM 1255 HB3 ALA A 77 -9.280 2.762 -3.809 1.00 1.00 H -ATOM 1256 N LYS A 78 -8.133 6.059 -4.876 1.00 0.21 N -ATOM 1257 CA LYS A 78 -8.377 7.464 -4.462 1.00 0.24 C -ATOM 1258 C LYS A 78 -9.200 8.121 -5.560 1.00 0.28 C -ATOM 1259 O LYS A 78 -9.990 9.016 -5.336 1.00 0.32 O -ATOM 1260 CB LYS A 78 -7.038 8.187 -4.372 1.00 0.26 C -ATOM 1261 CG LYS A 78 -7.077 9.218 -3.247 1.00 0.32 C -ATOM 1262 CD LYS A 78 -7.173 10.619 -3.855 1.00 0.70 C -ATOM 1263 CE LYS A 78 -7.216 11.663 -2.738 1.00 0.99 C -ATOM 1264 NZ LYS A 78 -6.353 12.821 -3.109 1.00 1.50 N -ATOM 1265 H LYS A 78 -7.205 5.741 -5.008 1.00 0.20 H -ATOM 1266 HA LYS A 78 -8.897 7.503 -3.517 1.00 0.25 H -ATOM 1267 HB2 LYS A 78 -6.256 7.469 -4.188 1.00 0.26 H -ATOM 1268 HB3 LYS A 78 -6.847 8.688 -5.310 1.00 0.29 H -ATOM 1269 HG2 LYS A 78 -7.936 9.035 -2.617 1.00 0.54 H -ATOM 1270 HG3 LYS A 78 -6.175 9.145 -2.659 1.00 0.56 H -ATOM 1271 HD2 LYS A 78 -6.310 10.797 -4.479 1.00 1.49 H -ATOM 1272 HD3 LYS A 78 -8.071 10.693 -4.451 1.00 1.45 H -ATOM 1273 HE2 LYS A 78 -8.234 12.000 -2.596 1.00 1.62 H -ATOM 1274 HE3 LYS A 78 -6.853 11.223 -1.821 1.00 1.76 H -ATOM 1275 HZ1 LYS A 78 -5.937 12.657 -4.047 1.00 1.97 H -ATOM 1276 HZ2 LYS A 78 -6.926 13.690 -3.132 1.00 2.06 H -ATOM 1277 HZ3 LYS A 78 -5.592 12.925 -2.409 1.00 1.84 H -ATOM 1278 N ALA A 79 -8.984 7.664 -6.756 1.00 0.28 N -ATOM 1279 CA ALA A 79 -9.690 8.204 -7.933 1.00 0.33 C -ATOM 1280 C ALA A 79 -11.110 7.645 -7.972 1.00 0.32 C -ATOM 1281 O ALA A 79 -12.027 8.262 -8.477 1.00 0.38 O -ATOM 1282 CB ALA A 79 -8.920 7.757 -9.173 1.00 0.35 C -ATOM 1283 H ALA A 79 -8.334 6.953 -6.883 1.00 0.26 H -ATOM 1284 HA ALA A 79 -9.710 9.274 -7.882 1.00 0.36 H -ATOM 1285 HB1 ALA A 79 -7.858 7.825 -8.973 1.00 1.09 H -ATOM 1286 HB2 ALA A 79 -9.174 6.731 -9.402 1.00 1.05 H -ATOM 1287 HB3 ALA A 79 -9.174 8.391 -10.008 1.00 1.07 H -ATOM 1288 N GLU A 80 -11.285 6.472 -7.440 1.00 0.28 N -ATOM 1289 CA GLU A 80 -12.620 5.829 -7.425 1.00 0.29 C -ATOM 1290 C GLU A 80 -13.585 6.626 -6.544 1.00 0.37 C -ATOM 1291 O GLU A 80 -14.762 6.332 -6.476 1.00 0.68 O -ATOM 1292 CB GLU A 80 -12.466 4.417 -6.865 1.00 0.32 C -ATOM 1293 CG GLU A 80 -12.076 3.469 -7.995 1.00 0.45 C -ATOM 1294 CD GLU A 80 -13.336 2.876 -8.627 1.00 0.67 C -ATOM 1295 OE1 GLU A 80 -13.927 3.543 -9.460 1.00 1.40 O -ATOM 1296 OE2 GLU A 80 -13.688 1.764 -8.269 1.00 1.30 O -ATOM 1297 H GLU A 80 -10.526 6.003 -7.052 1.00 0.27 H -ATOM 1298 HA GLU A 80 -13.000 5.776 -8.429 1.00 0.36 H -ATOM 1299 HB2 GLU A 80 -11.691 4.415 -6.111 1.00 0.36 H -ATOM 1300 HB3 GLU A 80 -13.393 4.092 -6.425 1.00 0.36 H -ATOM 1301 HG2 GLU A 80 -11.518 4.013 -8.744 1.00 0.62 H -ATOM 1302 HG3 GLU A 80 -11.466 2.678 -7.597 1.00 0.74 H -ATOM 1303 N GLY A 81 -13.098 7.621 -5.858 1.00 0.39 N -ATOM 1304 CA GLY A 81 -13.987 8.421 -4.973 1.00 0.45 C -ATOM 1305 C GLY A 81 -13.572 8.186 -3.522 1.00 0.39 C -ATOM 1306 O GLY A 81 -13.963 8.908 -2.626 1.00 0.45 O -ATOM 1307 H GLY A 81 -12.145 7.837 -5.915 1.00 0.59 H -ATOM 1308 HA2 GLY A 81 -13.891 9.470 -5.215 1.00 0.54 H -ATOM 1309 HA3 GLY A 81 -15.011 8.108 -5.108 1.00 0.53 H -ATOM 1310 N CYS A 82 -12.776 7.179 -3.288 1.00 0.41 N -ATOM 1311 CA CYS A 82 -12.322 6.888 -1.905 1.00 0.38 C -ATOM 1312 C CYS A 82 -11.476 8.057 -1.395 1.00 0.38 C -ATOM 1313 O CYS A 82 -10.977 8.854 -2.164 1.00 0.49 O -ATOM 1314 CB CYS A 82 -11.480 5.614 -1.920 1.00 0.39 C -ATOM 1315 SG CYS A 82 -12.566 4.168 -1.820 1.00 0.63 S -ATOM 1316 H CYS A 82 -12.471 6.613 -4.028 1.00 0.52 H -ATOM 1317 HA CYS A 82 -13.178 6.749 -1.262 1.00 0.42 H -ATOM 1318 HB2 CYS A 82 -10.908 5.571 -2.835 1.00 0.43 H -ATOM 1319 HB3 CYS A 82 -10.809 5.621 -1.079 1.00 0.46 H -ATOM 1320 HG CYS A 82 -12.734 3.862 -2.714 1.00 1.11 H -ATOM 1321 N ASP A 83 -11.316 8.173 -0.105 1.00 0.32 N -ATOM 1322 CA ASP A 83 -10.510 9.298 0.444 1.00 0.37 C -ATOM 1323 C ASP A 83 -9.188 8.769 1.009 1.00 0.36 C -ATOM 1324 O ASP A 83 -8.935 8.844 2.195 1.00 0.57 O -ATOM 1325 CB ASP A 83 -11.305 9.984 1.553 1.00 0.42 C -ATOM 1326 CG ASP A 83 -10.709 11.364 1.834 1.00 0.53 C -ATOM 1327 OD1 ASP A 83 -9.782 11.437 2.624 1.00 1.11 O -ATOM 1328 OD2 ASP A 83 -11.191 12.324 1.255 1.00 1.30 O -ATOM 1329 H ASP A 83 -11.732 7.528 0.503 1.00 0.31 H -ATOM 1330 HA ASP A 83 -10.306 10.009 -0.342 1.00 0.40 H -ATOM 1331 HB2 ASP A 83 -12.334 10.089 1.243 1.00 0.43 H -ATOM 1332 HB3 ASP A 83 -11.261 9.385 2.448 1.00 0.42 H -ATOM 1333 N ILE A 84 -8.339 8.244 0.168 1.00 0.33 N -ATOM 1334 CA ILE A 84 -7.028 7.720 0.652 1.00 0.31 C -ATOM 1335 C ILE A 84 -5.965 8.818 0.503 1.00 0.34 C -ATOM 1336 O ILE A 84 -5.289 8.905 -0.503 1.00 0.67 O -ATOM 1337 CB ILE A 84 -6.622 6.513 -0.191 1.00 0.30 C -ATOM 1338 CG1 ILE A 84 -7.546 5.345 0.117 1.00 0.50 C -ATOM 1339 CG2 ILE A 84 -5.182 6.114 0.131 1.00 0.28 C -ATOM 1340 CD1 ILE A 84 -8.049 4.762 -1.198 1.00 0.34 C -ATOM 1341 H ILE A 84 -8.560 8.200 -0.786 1.00 0.47 H -ATOM 1342 HA ILE A 84 -7.114 7.418 1.691 1.00 0.30 H -ATOM 1343 HB ILE A 84 -6.703 6.761 -1.238 1.00 0.42 H -ATOM 1344 HG12 ILE A 84 -7.004 4.590 0.666 1.00 0.80 H -ATOM 1345 HG13 ILE A 84 -8.385 5.689 0.702 1.00 0.80 H -ATOM 1346 HG21 ILE A 84 -4.696 6.913 0.673 1.00 1.00 H -ATOM 1347 HG22 ILE A 84 -5.185 5.220 0.737 1.00 1.04 H -ATOM 1348 HG23 ILE A 84 -4.649 5.924 -0.788 1.00 1.12 H -ATOM 1349 HD11 ILE A 84 -7.471 5.165 -2.015 1.00 1.10 H -ATOM 1350 HD12 ILE A 84 -7.944 3.689 -1.174 1.00 1.11 H -ATOM 1351 HD13 ILE A 84 -9.090 5.023 -1.327 1.00 1.05 H -ATOM 1352 N THR A 85 -5.813 9.657 1.490 1.00 0.49 N -ATOM 1353 CA THR A 85 -4.796 10.748 1.400 1.00 0.50 C -ATOM 1354 C THR A 85 -3.430 10.156 1.047 1.00 0.47 C -ATOM 1355 O THR A 85 -2.721 9.661 1.897 1.00 0.60 O -ATOM 1356 CB THR A 85 -4.702 11.468 2.749 1.00 0.61 C -ATOM 1357 OG1 THR A 85 -5.862 12.265 2.940 1.00 0.76 O -ATOM 1358 CG2 THR A 85 -3.458 12.361 2.773 1.00 0.55 C -ATOM 1359 H THR A 85 -6.367 9.572 2.289 1.00 0.79 H -ATOM 1360 HA THR A 85 -5.092 11.452 0.637 1.00 0.50 H -ATOM 1361 HB THR A 85 -4.631 10.740 3.542 1.00 0.72 H -ATOM 1362 HG1 THR A 85 -6.135 12.177 3.857 1.00 1.32 H -ATOM 1363 HG21 THR A 85 -3.146 12.570 1.760 1.00 1.12 H -ATOM 1364 HG22 THR A 85 -3.689 13.287 3.277 1.00 1.07 H -ATOM 1365 HG23 THR A 85 -2.660 11.854 3.297 1.00 1.26 H -ATOM 1366 N ILE A 86 -3.051 10.211 -0.200 1.00 0.41 N -ATOM 1367 CA ILE A 86 -1.727 9.654 -0.602 1.00 0.40 C -ATOM 1368 C ILE A 86 -0.610 10.583 -0.118 1.00 0.44 C -ATOM 1369 O ILE A 86 -0.489 11.706 -0.564 1.00 0.59 O -ATOM 1370 CB ILE A 86 -1.665 9.540 -2.126 1.00 0.38 C -ATOM 1371 CG1 ILE A 86 -2.821 8.668 -2.620 1.00 0.74 C -ATOM 1372 CG2 ILE A 86 -0.331 8.915 -2.540 1.00 0.93 C -ATOM 1373 CD1 ILE A 86 -2.613 7.223 -2.166 1.00 0.32 C -ATOM 1374 H ILE A 86 -3.635 10.620 -0.872 1.00 0.45 H -ATOM 1375 HA ILE A 86 -1.599 8.676 -0.161 1.00 0.43 H -ATOM 1376 HB ILE A 86 -1.746 10.525 -2.561 1.00 0.74 H -ATOM 1377 HG12 ILE A 86 -3.749 9.042 -2.213 1.00 1.39 H -ATOM 1378 HG13 ILE A 86 -2.861 8.703 -3.698 1.00 1.38 H -ATOM 1379 HG21 ILE A 86 0.449 9.269 -1.883 1.00 1.48 H -ATOM 1380 HG22 ILE A 86 -0.397 7.840 -2.474 1.00 1.48 H -ATOM 1381 HG23 ILE A 86 -0.102 9.200 -3.556 1.00 1.49 H -ATOM 1382 HD11 ILE A 86 -2.100 7.212 -1.216 1.00 1.03 H -ATOM 1383 HD12 ILE A 86 -3.573 6.740 -2.063 1.00 1.11 H -ATOM 1384 HD13 ILE A 86 -2.023 6.696 -2.901 1.00 1.06 H -ATOM 1385 N ILE A 87 0.212 10.123 0.786 1.00 0.39 N -ATOM 1386 CA ILE A 87 1.322 10.982 1.287 1.00 0.44 C -ATOM 1387 C ILE A 87 2.659 10.368 0.860 1.00 0.44 C -ATOM 1388 O ILE A 87 3.132 9.413 1.442 1.00 0.55 O -ATOM 1389 CB ILE A 87 1.247 11.073 2.813 1.00 0.46 C -ATOM 1390 CG1 ILE A 87 0.091 11.995 3.208 1.00 0.57 C -ATOM 1391 CG2 ILE A 87 2.556 11.640 3.362 1.00 0.55 C -ATOM 1392 CD1 ILE A 87 -0.237 11.800 4.689 1.00 0.61 C -ATOM 1393 H ILE A 87 0.104 9.210 1.132 1.00 0.41 H -ATOM 1394 HA ILE A 87 1.230 11.971 0.862 1.00 0.49 H -ATOM 1395 HB ILE A 87 1.080 10.089 3.224 1.00 0.37 H -ATOM 1396 HG12 ILE A 87 0.376 13.023 3.034 1.00 0.71 H -ATOM 1397 HG13 ILE A 87 -0.779 11.757 2.614 1.00 0.68 H -ATOM 1398 HG21 ILE A 87 3.038 12.233 2.599 1.00 1.17 H -ATOM 1399 HG22 ILE A 87 2.346 12.260 4.221 1.00 1.25 H -ATOM 1400 HG23 ILE A 87 3.206 10.829 3.653 1.00 1.03 H -ATOM 1401 HD11 ILE A 87 0.679 11.687 5.249 1.00 1.21 H -ATOM 1402 HD12 ILE A 87 -0.779 12.660 5.054 1.00 1.12 H -ATOM 1403 HD13 ILE A 87 -0.845 10.915 4.809 1.00 1.29 H -ATOM 1404 N LEU A 88 3.259 10.902 -0.170 1.00 0.50 N -ATOM 1405 CA LEU A 88 4.552 10.348 -0.662 1.00 0.52 C -ATOM 1406 C LEU A 88 5.728 11.146 -0.093 1.00 0.56 C -ATOM 1407 O LEU A 88 5.984 12.263 -0.495 1.00 0.80 O -ATOM 1408 CB LEU A 88 4.558 10.413 -2.173 1.00 0.59 C -ATOM 1409 CG LEU A 88 3.653 9.297 -2.669 1.00 0.82 C -ATOM 1410 CD1 LEU A 88 2.691 9.851 -3.697 1.00 0.94 C -ATOM 1411 CD2 LEU A 88 4.496 8.193 -3.286 1.00 1.57 C -ATOM 1412 H LEU A 88 2.850 11.663 -0.631 1.00 0.63 H -ATOM 1413 HA LEU A 88 4.634 9.313 -0.376 1.00 0.49 H -ATOM 1414 HB2 LEU A 88 4.181 11.371 -2.501 1.00 0.76 H -ATOM 1415 HB3 LEU A 88 5.559 10.262 -2.546 1.00 0.68 H -ATOM 1416 HG LEU A 88 3.092 8.898 -1.837 1.00 1.63 H -ATOM 1417 HD11 LEU A 88 3.141 10.700 -4.183 1.00 1.44 H -ATOM 1418 HD12 LEU A 88 2.466 9.089 -4.426 1.00 1.46 H -ATOM 1419 HD13 LEU A 88 1.788 10.157 -3.198 1.00 1.55 H -ATOM 1420 HD21 LEU A 88 5.534 8.356 -3.037 1.00 1.91 H -ATOM 1421 HD22 LEU A 88 4.179 7.238 -2.894 1.00 2.31 H -ATOM 1422 HD23 LEU A 88 4.375 8.200 -4.359 1.00 2.02 H -ATOM 1423 N SER A 89 6.445 10.581 0.841 1.00 0.55 N -ATOM 1424 CA SER A 89 7.604 11.308 1.435 1.00 0.62 C -ATOM 1425 C SER A 89 8.908 10.659 0.968 1.00 0.85 C -ATOM 1426 O SER A 89 8.935 9.445 0.852 1.00 1.41 O -ATOM 1427 CB SER A 89 7.520 11.241 2.961 1.00 0.87 C -ATOM 1428 OG SER A 89 7.246 12.538 3.473 1.00 1.64 O -ATOM 1429 OXT SER A 89 9.859 11.388 0.735 1.00 1.52 O -ATOM 1430 H SER A 89 6.222 9.680 1.152 1.00 0.66 H -ATOM 1431 HA SER A 89 7.582 12.340 1.118 1.00 0.74 H -ATOM 1432 HB2 SER A 89 6.729 10.570 3.251 1.00 1.30 H -ATOM 1433 HB3 SER A 89 8.461 10.879 3.356 1.00 1.41 H -ATOM 1434 HG SER A 89 6.663 12.440 4.229 1.00 2.01 H -TER 1435 SER A 89 -MASTER 97 1 0 4 3 0 0 6 1434 1 0 7 -END diff --git a/data/1bta_H_reduce.pdb b/data/1bta_H_reduce.pdb deleted file mode 100644 index 7d9d7d8..0000000 --- a/data/1bta_H_reduce.pdb +++ /dev/null @@ -1,1391 +0,0 @@ -USER MOD reduce.3.23.130521 H: found=0, std=0, add=630, rem=0, adj=9 -TITLE 2 BARSTAR USING NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY -COMPND MOL_ID: 1; -COMPND 2 MOLECULE: BARSTAR; -COMPND 4 ENGINEERED: YES -SOURCE MOL_ID: 1; -SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; -SOURCE 3 ORGANISM_TAXID: 1390 -EXPDTA SOLUTION NMR -REVDAT 2 24-FEB-09 1BTA 1 VERSN -REVDAT 1 31-JUL-94 1BTA 0 -JRNL TITL 2 ASSIGNMENTS OF BARSTAR USING NUCLEAR MAGNETIC -JRNL TITL 3 RESONANCE SPECTROSCOPY. -JRNL REFN ISSN 0006-2960 -JRNL PMID 8043574 -JRNL DOI 10.1021/BI00196A003 -REMARK 1 -REMARK 1 REFERENCE 1 -REMARK 1 TITL BARNASE AND BARSTAR: TWO SMALL PROTEINS TO FOLD -REMARK 1 REFN ISSN 0968-0004 -REMARK 2 -REMARK 2 RESOLUTION. NOT APPLICABLE. -REMARK 3 -REMARK 3 REFINEMENT. -REMARK 3 PROGRAM : X-PLOR -REMARK 3 -REMARK 4 -REMARK 100 -REMARK 210 -REMARK 210 EXPERIMENTAL DETAILS -REMARK 210 EXPERIMENT TYPE : NMR -REMARK 210 TEMPERATURE (KELVIN) : NULL -REMARK 210 PRESSURE : NULL -REMARK 210 SAMPLE CONTENTS : NULL -REMARK 210 -REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL -REMARK 210 SPECTROMETER MODEL : NULL -REMARK 210 SPECTROMETER MANUFACTURER : NULL -REMARK 210 -REMARK 210 STRUCTURE DETERMINATION. -REMARK 210 SOFTWARE USED : NULL -REMARK 210 -REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL -REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 -REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL -REMARK 210 -REMARK 210 -REMARK 210 REMARK: NULL -REMARK 215 -REMARK 215 NMR STUDY -REMARK 500 -REMARK 500 SUBTOPIC: TORSION ANGLES -REMARK 500 -REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 STANDARD TABLE: -REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) -REMARK 500 -REMARK 500 -REMARK 500 PRO A 27 -179.66 -57.36 -REMARK 500 TYR A 30 105.85 -38.41 -REMARK 500 GLU A 32 3.60 50.07 -REMARK 500 TRP A 44 -66.63 177.13 -REMARK 500 LEU A 62 -32.03 -33.51 -REMARK 500 GLU A 64 106.99 -12.37 -REMARK 500 ASN A 65 32.13 73.69 -REMARK 500 ASP A 83 65.33 -109.29 -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 SUBTOPIC: PLANAR GROUPS -REMARK 500 -REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 M RES CSSEQI RMS TYPE -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 900 -REMARK 900 RELATED ENTRIES -REMARK 900 RELATED ID: 1BTB RELATED DB: PDB -DBREF 1BTA A 1 89 UNP P11540 BARS_BACAM 1 89 -SEQRES 1 A 89 LYS LYS ALA VAL ILE ASN GLY GLU GLN ILE ARG SER ILE -SEQRES 3 A 89 PRO GLU TYR TYR GLY GLU ASN LEU ASP ALA LEU TRP ASP -CISPEP 1 TYR A 47 PRO A 48 0 0.92 -CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 -ORIGX1 1.000000 0.000000 0.000000 0.00000 -ORIGX2 0.000000 1.000000 0.000000 0.00000 -ORIGX3 0.000000 0.000000 1.000000 0.00000 -SCALE1 1.000000 0.000000 0.000000 0.00000 -SCALE2 0.000000 1.000000 0.000000 0.00000 -SCALE3 0.000000 0.000000 1.000000 0.00000 -USER MOD ----------------------------------------------------------------- -USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q -USER MOD "o" means original, "f" means flipped, "180deg" is methyl default -USER MOD "!" flags a clash with an overlap of 0.40A or greater -USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip -USER MOD Single : A 1 LYS N :NH3+ -130:sc= -0.15 (180deg=-1.22) -USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : A 2 LYS NZ :NH3+ 175:sc= 0.333 (180deg=0.325) -USER MOD Single : A 12 SER OG : rot 180:sc= -0.79 -USER MOD Single : A 14 SER OG : rot 180:sc= 0 -USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : A 40 CYS SG : rot 42:sc= 0.492 -USER MOD Single : A 59 SER OG : rot 8:sc= -2.55! -USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : A 69 SER OG : rot 150:sc= -5.24! -USER MOD Single : A 78 LYS NZ :NH3+ 180:sc= 0 (180deg=0) -USER MOD Single : A 82 CYS SG : rot -119:sc= -0.999 -USER MOD Single : A 89 SER OG : rot 180:sc= 0 -USER MOD ----------------------------------------------------------------- -ATOM 1 N LYS A 1 -8.655 5.770 8.371 1.00 1.40 N -ATOM 2 CA LYS A 1 -7.542 5.187 9.163 1.00 0.52 C -ATOM 3 C LYS A 1 -6.210 5.619 8.561 1.00 0.39 C -ATOM 4 O LYS A 1 -6.156 6.468 7.693 1.00 0.33 O -ATOM 5 CB LYS A 1 -7.641 3.666 9.159 1.00 1.53 C -ATOM 6 CG LYS A 1 -7.750 3.179 10.602 1.00 2.38 C -ATOM 7 CD LYS A 1 -9.158 3.466 11.126 1.00 3.11 C -ATOM 8 CE LYS A 1 -9.145 4.744 11.965 1.00 3.58 C -ATOM 9 NZ LYS A 1 -9.497 4.416 13.375 1.00 4.21 N -ATOM 0 H1 LYS A 1 -9.232 6.169 8.919 1.00 1.40 H new -ATOM 0 H2 LYS A 1 -8.330 6.367 7.797 1.00 1.40 H new -ATOM 0 H3 LYS A 1 -9.071 5.124 7.923 1.00 1.40 H new -ATOM 0 HA LYS A 1 -7.601 5.503 10.078 1.00 0.52 H new -ATOM 0 HB2 LYS A 1 -8.415 3.381 8.648 1.00 1.53 H new -ATOM 0 HB3 LYS A 1 -6.861 3.279 8.732 1.00 1.53 H new -ATOM 0 HG2 LYS A 1 -7.564 2.228 10.649 1.00 2.38 H new -ATOM 0 HG3 LYS A 1 -7.090 3.625 11.156 1.00 2.38 H new -ATOM 0 HD2 LYS A 1 -9.775 3.562 10.384 1.00 3.11 H new -ATOM 0 HD3 LYS A 1 -9.472 2.720 11.661 1.00 3.11 H new -ATOM 0 HE2 LYS A 1 -8.268 5.158 11.928 1.00 3.58 H new -ATOM 0 HE3 LYS A 1 -9.777 5.386 11.605 1.00 3.58 H new -ATOM 0 HZ1 LYS A 1 -9.490 5.160 13.864 1.00 4.21 H new -ATOM 0 HZ2 LYS A 1 -10.309 4.052 13.402 1.00 4.21 H new -ATOM 0 HZ3 LYS A 1 -8.903 3.840 13.703 1.00 4.21 H new -ATOM 25 N LYS A 2 -5.128 5.066 9.028 1.00 0.51 N -ATOM 26 CA LYS A 2 -3.813 5.485 8.490 1.00 0.44 C -ATOM 27 C LYS A 2 -2.931 4.277 8.172 1.00 0.41 C -ATOM 28 O LYS A 2 -3.040 3.218 8.757 1.00 0.58 O -ATOM 29 CB LYS A 2 -3.138 6.383 9.534 1.00 0.63 C -ATOM 30 CG LYS A 2 -1.624 6.134 9.604 1.00 1.04 C -ATOM 31 CD LYS A 2 -0.967 7.224 10.453 1.00 0.93 C -ATOM 32 CE LYS A 2 0.116 7.929 9.634 1.00 0.63 C -ATOM 33 NZ LYS A 2 1.057 8.630 10.551 1.00 1.43 N -ATOM 0 H LYS A 2 -5.104 4.461 9.639 1.00 0.51 H new -ATOM 0 HA LYS A 2 -3.941 5.969 7.659 1.00 0.44 H new -ATOM 0 HB2 LYS A 2 -3.303 7.314 9.316 1.00 0.63 H new -ATOM 0 HB3 LYS A 2 -3.533 6.221 10.405 1.00 0.63 H new -ATOM 0 HG2 LYS A 2 -1.447 5.261 9.988 1.00 1.04 H new -ATOM 0 HG3 LYS A 2 -1.245 6.133 8.711 1.00 1.04 H new -ATOM 0 HD2 LYS A 2 -1.634 7.865 10.745 1.00 0.93 H new -ATOM 0 HD3 LYS A 2 -0.579 6.835 11.252 1.00 0.93 H new -ATOM 0 HE2 LYS A 2 0.597 7.283 9.093 1.00 0.63 H new -ATOM 0 HE3 LYS A 2 -0.289 8.565 9.024 1.00 0.63 H new -ATOM 0 HZ1 LYS A 2 1.727 8.979 10.080 1.00 1.43 H new -ATOM 0 HZ2 LYS A 2 0.626 9.280 10.979 1.00 1.43 H new -ATOM 0 HZ3 LYS A 2 1.382 8.050 11.143 1.00 1.43 H new -ATOM 47 N ALA A 3 -2.040 4.474 7.250 1.00 0.27 N -ATOM 48 CA ALA A 3 -1.086 3.403 6.848 1.00 0.30 C -ATOM 49 C ALA A 3 0.316 4.013 6.751 1.00 0.30 C -ATOM 50 O ALA A 3 0.469 5.207 6.586 1.00 0.54 O -ATOM 51 CB ALA A 3 -1.491 2.834 5.486 1.00 0.34 C -ATOM 0 H ALA A 3 -1.945 5.215 6.823 1.00 0.27 H new -ATOM 0 HA ALA A 3 -1.096 2.688 7.503 1.00 0.30 H new -ATOM 0 HB1 ALA A 3 -0.868 2.137 5.228 1.00 0.34 H new -ATOM 0 HB2 ALA A 3 -2.385 2.462 5.543 1.00 0.34 H new -ATOM 0 HB3 ALA A 3 -1.477 3.541 4.823 1.00 0.34 H new -ATOM 57 N VAL A 4 1.342 3.214 6.860 1.00 0.30 N -ATOM 58 CA VAL A 4 2.725 3.769 6.780 1.00 0.27 C -ATOM 59 C VAL A 4 3.643 2.773 6.074 1.00 0.26 C -ATOM 60 O VAL A 4 3.842 1.667 6.535 1.00 0.33 O -ATOM 61 CB VAL A 4 3.250 4.021 8.194 1.00 0.30 C -ATOM 62 CG1 VAL A 4 4.617 4.709 8.122 1.00 0.35 C -ATOM 63 CG2 VAL A 4 2.262 4.915 8.946 1.00 0.35 C -ATOM 0 H VAL A 4 1.293 2.364 6.978 1.00 0.30 H new -ATOM 0 HA VAL A 4 2.708 4.600 6.281 1.00 0.27 H new -ATOM 0 HB VAL A 4 3.344 3.176 8.661 1.00 0.30 H new -ATOM 0 HG11 VAL A 4 4.947 4.868 9.020 1.00 0.35 H new -ATOM 0 HG12 VAL A 4 5.241 4.140 7.644 1.00 0.35 H new -ATOM 0 HG13 VAL A 4 4.529 5.555 7.656 1.00 0.35 H new -ATOM 0 HG21 VAL A 4 2.591 5.078 9.844 1.00 0.35 H new -ATOM 0 HG22 VAL A 4 2.169 5.760 8.478 1.00 0.35 H new -ATOM 0 HG23 VAL A 4 1.399 4.475 8.993 1.00 0.35 H new -ATOM 73 N ILE A 5 4.210 3.153 4.961 1.00 0.23 N -ATOM 74 CA ILE A 5 5.117 2.213 4.245 1.00 0.23 C -ATOM 75 C ILE A 5 6.570 2.567 4.552 1.00 0.25 C -ATOM 76 O ILE A 5 7.176 3.388 3.893 1.00 0.27 O -ATOM 77 CB ILE A 5 4.879 2.300 2.742 1.00 0.23 C -ATOM 78 CG1 ILE A 5 3.360 2.231 2.478 1.00 0.23 C -ATOM 79 CG2 ILE A 5 5.620 1.142 2.061 1.00 0.24 C -ATOM 80 CD1 ILE A 5 3.034 1.246 1.346 1.00 0.22 C -ATOM 0 H ILE A 5 4.105 3.922 4.590 1.00 0.23 H new -ATOM 0 HA ILE A 5 4.933 1.309 4.544 1.00 0.23 H new -ATOM 0 HB ILE A 5 5.215 3.135 2.380 1.00 0.23 H new -ATOM 0 HG12 ILE A 5 2.901 1.959 3.288 1.00 0.23 H new -ATOM 0 HG13 ILE A 5 3.029 3.113 2.247 1.00 0.23 H new -ATOM 0 HG21 ILE A 5 5.477 1.185 1.103 1.00 0.24 H new -ATOM 0 HG22 ILE A 5 6.569 1.210 2.249 1.00 0.24 H new -ATOM 0 HG23 ILE A 5 5.283 0.298 2.400 1.00 0.24 H new -ATOM 0 HD11 ILE A 5 2.075 1.223 1.203 1.00 0.22 H new -ATOM 0 HD12 ILE A 5 3.476 1.532 0.531 1.00 0.22 H new -ATOM 0 HD13 ILE A 5 3.345 0.360 1.588 1.00 0.22 H new -ATOM 92 N ASN A 6 7.134 1.947 5.547 1.00 0.27 N -ATOM 93 CA ASN A 6 8.545 2.232 5.905 1.00 0.31 C -ATOM 94 C ASN A 6 9.466 1.399 5.009 1.00 0.31 C -ATOM 95 O ASN A 6 9.611 0.207 5.189 1.00 0.35 O -ATOM 96 CB ASN A 6 8.759 1.859 7.370 1.00 0.37 C -ATOM 97 CG ASN A 6 8.067 2.890 8.264 1.00 0.65 C -ATOM 98 OD1 ASN A 6 7.534 3.869 7.782 1.00 1.48 O -ATOM 99 ND2 ASN A 6 8.054 2.711 9.557 1.00 1.13 N -ATOM 0 H ASN A 6 6.745 1.359 6.040 1.00 0.27 H new -ATOM 0 HA ASN A 6 8.746 3.172 5.777 1.00 0.31 H new -ATOM 0 HB2 ASN A 6 8.402 0.974 7.544 1.00 0.37 H new -ATOM 0 HB3 ASN A 6 9.707 1.827 7.571 1.00 0.37 H new -ATOM 0 HD21 ASN A 6 7.668 3.286 10.067 1.00 1.13 H new -ATOM 0 HD22 ASN A 6 8.431 2.018 9.899 1.00 1.13 H new -ATOM 106 N GLY A 7 10.078 2.017 4.035 1.00 0.33 N -ATOM 107 CA GLY A 7 10.976 1.261 3.114 1.00 0.36 C -ATOM 108 C GLY A 7 12.182 0.718 3.879 1.00 0.35 C -ATOM 109 O GLY A 7 12.583 -0.414 3.694 1.00 0.46 O -ATOM 0 H GLY A 7 10.008 2.858 3.868 1.00 0.33 H new -ATOM 0 HA2 GLY A 7 10.488 0.529 2.705 1.00 0.36 H new -ATOM 0 HA3 GLY A 7 11.275 1.840 2.395 1.00 0.36 H new -ATOM 113 N GLU A 8 12.767 1.509 4.735 1.00 0.38 N -ATOM 114 CA GLU A 8 13.946 1.022 5.505 1.00 0.43 C -ATOM 115 C GLU A 8 13.659 -0.390 6.019 1.00 0.39 C -ATOM 116 O GLU A 8 14.559 -1.170 6.260 1.00 0.45 O -ATOM 117 CB GLU A 8 14.207 1.950 6.696 1.00 0.53 C -ATOM 118 CG GLU A 8 14.064 3.409 6.256 1.00 1.39 C -ATOM 119 CD GLU A 8 14.660 4.324 7.328 1.00 1.74 C -ATOM 120 OE1 GLU A 8 14.225 4.232 8.464 1.00 2.30 O -ATOM 121 OE2 GLU A 8 15.540 5.100 6.994 1.00 2.19 O -ATOM 0 H GLU A 8 12.526 2.317 4.903 1.00 0.38 H new -ATOM 0 HA GLU A 8 14.727 1.013 4.929 1.00 0.43 H new -ATOM 0 HB2 GLU A 8 13.581 1.756 7.411 1.00 0.53 H new -ATOM 0 HB3 GLU A 8 15.097 1.795 7.048 1.00 0.53 H new -ATOM 0 HG2 GLU A 8 14.517 3.548 5.410 1.00 1.39 H new -ATOM 0 HG3 GLU A 8 13.129 3.625 6.116 1.00 1.39 H new -ATOM 128 N GLN A 9 12.408 -0.720 6.195 1.00 0.35 N -ATOM 129 CA GLN A 9 12.051 -2.069 6.699 1.00 0.38 C -ATOM 130 C GLN A 9 11.745 -3.001 5.523 1.00 0.35 C -ATOM 131 O GLN A 9 12.213 -4.121 5.468 1.00 0.40 O -ATOM 132 CB GLN A 9 10.811 -1.937 7.578 1.00 0.43 C -ATOM 133 CG GLN A 9 11.027 -0.819 8.600 1.00 0.50 C -ATOM 134 CD GLN A 9 11.790 -1.365 9.805 1.00 1.06 C -ATOM 135 OE1 GLN A 9 12.979 -1.155 9.931 1.00 1.97 O -ATOM 136 NE2 GLN A 9 11.151 -2.059 10.705 1.00 1.49 N -ATOM 0 H GLN A 9 11.740 -0.202 6.038 1.00 0.35 H new -ATOM 0 HA GLN A 9 12.789 -2.439 7.207 1.00 0.38 H new -ATOM 0 HB2 GLN A 9 10.034 -1.743 7.031 1.00 0.43 H new -ATOM 0 HB3 GLN A 9 10.635 -2.775 8.033 1.00 0.43 H new -ATOM 0 HG2 GLN A 9 11.523 -0.090 8.195 1.00 0.50 H new -ATOM 0 HG3 GLN A 9 10.172 -0.458 8.883 1.00 0.50 H new -ATOM 0 HE21 GLN A 9 10.309 -2.208 10.615 1.00 1.49 H new -ATOM 0 HE22 GLN A 9 11.572 -2.368 11.388 1.00 1.49 H new -ATOM 145 N ILE A 10 10.952 -2.550 4.591 1.00 0.32 N -ATOM 146 CA ILE A 10 10.597 -3.408 3.424 1.00 0.34 C -ATOM 147 C ILE A 10 11.825 -4.171 2.934 1.00 0.31 C -ATOM 148 O ILE A 10 12.893 -3.617 2.765 1.00 0.35 O -ATOM 149 CB ILE A 10 10.059 -2.546 2.281 1.00 0.37 C -ATOM 150 CG1 ILE A 10 8.683 -2.005 2.655 1.00 0.51 C -ATOM 151 CG2 ILE A 10 9.933 -3.402 1.018 1.00 0.35 C -ATOM 152 CD1 ILE A 10 7.689 -3.158 2.715 1.00 0.78 C -ATOM 0 H ILE A 10 10.598 -1.766 4.587 1.00 0.32 H new -ATOM 0 HA ILE A 10 9.916 -4.038 3.706 1.00 0.34 H new -ATOM 0 HB ILE A 10 10.667 -1.808 2.120 1.00 0.37 H new -ATOM 0 HG12 ILE A 10 8.723 -1.554 3.513 1.00 0.51 H new -ATOM 0 HG13 ILE A 10 8.394 -1.348 2.002 1.00 0.51 H new -ATOM 0 HG21 ILE A 10 9.592 -2.858 0.291 1.00 0.35 H new -ATOM 0 HG22 ILE A 10 10.804 -3.754 0.777 1.00 0.35 H new -ATOM 0 HG23 ILE A 10 9.323 -4.137 1.185 1.00 0.35 H new -ATOM 0 HD11 ILE A 10 6.812 -2.818 2.953 1.00 0.78 H new -ATOM 0 HD12 ILE A 10 7.643 -3.591 1.848 1.00 0.78 H new -ATOM 0 HD13 ILE A 10 7.978 -3.800 3.382 1.00 0.78 H new -ATOM 164 N ARG A 11 11.668 -5.440 2.692 1.00 0.33 N -ATOM 165 CA ARG A 11 12.794 -6.261 2.200 1.00 0.37 C -ATOM 166 C ARG A 11 12.423 -6.834 0.830 1.00 0.39 C -ATOM 167 O ARG A 11 13.251 -7.368 0.120 1.00 0.48 O -ATOM 168 CB ARG A 11 13.035 -7.400 3.184 1.00 0.50 C -ATOM 169 CG ARG A 11 13.677 -6.844 4.458 1.00 0.57 C -ATOM 170 CD ARG A 11 15.105 -7.376 4.589 1.00 1.27 C -ATOM 171 NE ARG A 11 15.489 -7.404 6.030 1.00 1.87 N -ATOM 172 CZ ARG A 11 16.544 -8.065 6.417 1.00 2.53 C -ATOM 0 H ARG A 11 10.929 -5.867 2.798 1.00 0.33 H new -ATOM 0 HA ARG A 11 13.598 -5.724 2.121 1.00 0.37 H new -ATOM 0 HB2 ARG A 11 12.197 -7.839 3.397 1.00 0.50 H new -ATOM 0 HB3 ARG A 11 13.612 -8.069 2.784 1.00 0.50 H new -ATOM 0 HG2 ARG A 11 13.685 -5.874 4.430 1.00 0.57 H new -ATOM 0 HG3 ARG A 11 13.154 -7.101 5.233 1.00 0.57 H new -ATOM 0 HD2 ARG A 11 15.166 -8.267 4.210 1.00 1.27 H new -ATOM 0 HD3 ARG A 11 15.718 -6.813 4.091 1.00 1.27 H new -ATOM 0 HE ARG A 11 15.012 -6.982 6.608 1.00 1.87 H new -ATOM 188 N SER A 12 11.174 -6.725 0.458 1.00 0.37 N -ATOM 189 CA SER A 12 10.732 -7.258 -0.860 1.00 0.45 C -ATOM 190 C SER A 12 9.270 -6.869 -1.096 1.00 0.42 C -ATOM 191 O SER A 12 8.619 -6.289 -0.242 1.00 0.37 O -ATOM 192 CB SER A 12 10.862 -8.781 -0.865 1.00 0.56 C -ATOM 193 OG SER A 12 11.282 -9.221 0.419 1.00 1.44 O -ATOM 0 H SER A 12 10.555 -6.356 0.927 1.00 0.37 H new -ATOM 0 HA SER A 12 11.286 -6.886 -1.564 1.00 0.45 H new -ATOM 0 HB2 SER A 12 10.012 -9.188 -1.096 1.00 0.56 H new -ATOM 0 HB3 SER A 12 11.502 -9.059 -1.539 1.00 0.56 H new -ATOM 0 HG SER A 12 11.353 -10.058 0.419 1.00 1.44 H new -ATOM 199 N ILE A 13 8.741 -7.185 -2.245 1.00 0.47 N -ATOM 200 CA ILE A 13 7.324 -6.831 -2.520 1.00 0.46 C -ATOM 201 C ILE A 13 6.445 -7.446 -1.435 1.00 0.41 C -ATOM 202 O ILE A 13 5.579 -6.799 -0.887 1.00 0.36 O -ATOM 203 CB ILE A 13 6.908 -7.370 -3.892 1.00 0.56 C -ATOM 204 CG1 ILE A 13 5.570 -6.749 -4.313 1.00 0.63 C -ATOM 205 CG2 ILE A 13 6.753 -8.888 -3.812 1.00 0.64 C -ATOM 206 CD1 ILE A 13 5.564 -5.246 -4.010 1.00 0.57 C -ATOM 0 H ILE A 13 9.150 -7.594 -2.882 1.00 0.47 H new -ATOM 0 HA ILE A 13 7.221 -5.866 -2.520 1.00 0.46 H new -ATOM 0 HB ILE A 13 7.588 -7.141 -4.545 1.00 0.56 H new -ATOM 0 HG12 ILE A 13 5.422 -6.895 -5.260 1.00 0.63 H new -ATOM 0 HG13 ILE A 13 4.842 -7.183 -3.842 1.00 0.63 H new -ATOM 0 HG21 ILE A 13 6.489 -9.233 -4.680 1.00 0.64 H new -ATOM 0 HG22 ILE A 13 7.598 -9.286 -3.549 1.00 0.64 H new -ATOM 0 HG23 ILE A 13 6.073 -9.110 -3.156 1.00 0.64 H new -ATOM 0 HD11 ILE A 13 4.714 -4.865 -4.280 1.00 0.57 H new -ATOM 0 HD12 ILE A 13 5.693 -5.107 -3.059 1.00 0.57 H new -ATOM 0 HD13 ILE A 13 6.282 -4.814 -4.499 1.00 0.57 H new -ATOM 218 N SER A 14 6.669 -8.690 -1.109 1.00 0.46 N -ATOM 219 CA SER A 14 5.851 -9.332 -0.047 1.00 0.44 C -ATOM 220 C SER A 14 5.859 -8.424 1.179 1.00 0.37 C -ATOM 221 O SER A 14 4.837 -8.162 1.781 1.00 0.35 O -ATOM 222 CB SER A 14 6.453 -10.689 0.312 1.00 0.50 C -ATOM 223 OG SER A 14 5.481 -11.469 0.996 1.00 1.07 O -ATOM 0 H SER A 14 7.269 -9.192 -1.465 1.00 0.46 H new -ATOM 0 HA SER A 14 4.942 -9.465 -0.357 1.00 0.44 H new -ATOM 0 HB2 SER A 14 6.744 -11.148 -0.491 1.00 0.50 H new -ATOM 0 HB3 SER A 14 7.237 -10.569 0.870 1.00 0.50 H new -ATOM 0 HG SER A 14 5.810 -12.217 1.193 1.00 1.07 H new -ATOM 229 N ASP A 15 7.009 -7.928 1.541 1.00 0.34 N -ATOM 230 CA ASP A 15 7.097 -7.021 2.709 1.00 0.30 C -ATOM 231 C ASP A 15 6.187 -5.819 2.475 1.00 0.24 C -ATOM 232 O ASP A 15 5.470 -5.386 3.353 1.00 0.23 O -ATOM 233 CB ASP A 15 8.536 -6.538 2.871 1.00 0.30 C -ATOM 234 CG ASP A 15 9.056 -6.939 4.254 1.00 0.33 C -ATOM 235 OD1 ASP A 15 8.483 -7.843 4.840 1.00 1.17 O -ATOM 236 OD2 ASP A 15 10.015 -6.335 4.705 1.00 1.08 O -ATOM 0 H ASP A 15 7.756 -8.086 1.146 1.00 0.34 H new -ATOM 0 HA ASP A 15 6.822 -7.493 3.511 1.00 0.30 H new -ATOM 0 HB2 ASP A 15 9.097 -6.924 2.180 1.00 0.30 H new -ATOM 0 HB3 ASP A 15 8.578 -5.575 2.766 1.00 0.30 H new -ATOM 241 N LEU A 16 6.211 -5.283 1.288 1.00 0.25 N -ATOM 242 CA LEU A 16 5.347 -4.111 0.980 1.00 0.23 C -ATOM 243 C LEU A 16 3.898 -4.464 1.298 1.00 0.22 C -ATOM 244 O LEU A 16 3.233 -3.804 2.073 1.00 0.21 O -ATOM 245 CB LEU A 16 5.470 -3.779 -0.505 1.00 0.28 C -ATOM 246 CG LEU A 16 4.802 -2.436 -0.784 1.00 0.31 C -ATOM 247 CD1 LEU A 16 5.341 -1.386 0.188 1.00 0.31 C -ATOM 248 CD2 LEU A 16 5.110 -2.013 -2.219 1.00 0.39 C -ATOM 0 H LEU A 16 6.702 -5.556 0.637 1.00 0.25 H new -ATOM 0 HA LEU A 16 5.622 -3.347 1.511 1.00 0.23 H new -ATOM 0 HB2 LEU A 16 6.405 -3.746 -0.762 1.00 0.28 H new -ATOM 0 HB3 LEU A 16 5.054 -4.475 -1.037 1.00 0.28 H new -ATOM 0 HG LEU A 16 3.842 -2.517 -0.667 1.00 0.31 H new -ATOM 0 HD11 LEU A 16 4.916 -0.532 0.011 1.00 0.31 H new -ATOM 0 HD12 LEU A 16 5.149 -1.659 1.099 1.00 0.31 H new -ATOM 0 HD13 LEU A 16 6.300 -1.300 0.072 1.00 0.31 H new -ATOM 0 HD21 LEU A 16 4.688 -1.159 -2.403 1.00 0.39 H new -ATOM 0 HD22 LEU A 16 6.070 -1.930 -2.333 1.00 0.39 H new -ATOM 0 HD23 LEU A 16 4.768 -2.681 -2.834 1.00 0.39 H new -ATOM 277 N GLN A 18 2.969 -6.639 3.055 1.00 0.19 N -ATOM 278 CA GLN A 18 2.905 -7.047 4.475 1.00 0.19 C -ATOM 279 C GLN A 18 2.501 -5.844 5.322 1.00 0.17 C -ATOM 280 O GLN A 18 1.541 -5.888 6.067 1.00 0.18 O -ATOM 281 CB GLN A 18 4.275 -7.553 4.927 1.00 0.21 C -ATOM 282 CG GLN A 18 4.092 -8.654 5.975 1.00 0.55 C -ATOM 283 CD GLN A 18 5.461 -9.139 6.452 1.00 1.31 C -ATOM 284 OE1 GLN A 18 6.390 -8.363 6.557 1.00 2.11 O -ATOM 285 NE2 GLN A 18 5.626 -10.399 6.749 1.00 2.02 N -ATOM 0 HA GLN A 18 2.252 -7.757 4.581 1.00 0.19 H new -ATOM 0 HB2 GLN A 18 4.771 -7.896 4.167 1.00 0.21 H new -ATOM 0 HB3 GLN A 18 4.794 -6.823 5.298 1.00 0.21 H new -ATOM 0 HG2 GLN A 18 3.578 -8.317 6.726 1.00 0.55 H new -ATOM 0 HG3 GLN A 18 3.590 -9.393 5.597 1.00 0.55 H new -ATOM 0 HE21 GLN A 18 4.968 -10.948 6.675 1.00 2.02 H new -ATOM 0 HE22 GLN A 18 6.392 -10.680 7.019 1.00 2.02 H new -ATOM 308 N LEU A 20 1.286 -3.056 4.258 1.00 0.16 N -ATOM 309 CA LEU A 20 -0.022 -2.590 3.751 1.00 0.18 C -ATOM 310 C LEU A 20 -1.104 -3.472 4.365 1.00 0.17 C -ATOM 311 O LEU A 20 -2.183 -3.040 4.683 1.00 0.24 O -ATOM 312 CB LEU A 20 -0.050 -2.738 2.232 1.00 0.19 C -ATOM 313 CG LEU A 20 0.878 -1.705 1.588 1.00 0.20 C -ATOM 314 CD1 LEU A 20 0.822 -1.851 0.068 1.00 0.23 C -ATOM 315 CD2 LEU A 20 0.434 -0.292 1.981 1.00 0.21 C -ATOM 0 HA LEU A 20 -0.169 -1.660 3.985 1.00 0.18 H new -ATOM 0 HB2 LEU A 20 0.227 -3.633 1.982 1.00 0.19 H new -ATOM 0 HB3 LEU A 20 -0.955 -2.619 1.905 1.00 0.19 H new -ATOM 0 HG LEU A 20 1.786 -1.853 1.897 1.00 0.20 H new -ATOM 0 HD11 LEU A 20 1.410 -1.197 -0.342 1.00 0.23 H new -ATOM 0 HD12 LEU A 20 1.108 -2.744 -0.182 1.00 0.23 H new -ATOM 0 HD13 LEU A 20 -0.087 -1.705 -0.238 1.00 0.23 H new -ATOM 0 HD21 LEU A 20 1.025 0.359 1.571 1.00 0.21 H new -ATOM 0 HD22 LEU A 20 -0.474 -0.141 1.676 1.00 0.21 H new -ATOM 0 HD23 LEU A 20 0.470 -0.198 2.946 1.00 0.21 H new -ATOM 327 N LYS A 21 -0.794 -4.716 4.530 1.00 0.16 N -ATOM 328 CA LYS A 21 -1.760 -5.680 5.122 1.00 0.16 C -ATOM 329 C LYS A 21 -2.011 -5.324 6.586 1.00 0.17 C -ATOM 330 O LYS A 21 -3.123 -5.365 7.059 1.00 0.19 O -ATOM 331 CB LYS A 21 -1.173 -7.088 5.035 1.00 0.17 C -ATOM 332 CG LYS A 21 -2.174 -8.100 5.593 1.00 0.29 C -ATOM 333 CD LYS A 21 -1.414 -9.229 6.292 1.00 0.68 C -ATOM 334 CE LYS A 21 -2.407 -10.255 6.837 1.00 1.26 C -ATOM 335 NZ LYS A 21 -1.733 -11.101 7.860 1.00 1.94 N -ATOM 0 H LYS A 21 -0.034 -5.057 4.315 1.00 0.16 H new -ATOM 0 HA LYS A 21 -2.599 -5.641 4.636 1.00 0.16 H new -ATOM 0 HB2 LYS A 21 -0.962 -7.303 4.113 1.00 0.17 H new -ATOM 0 HB3 LYS A 21 -0.342 -7.133 5.534 1.00 0.17 H new -ATOM 0 HG2 LYS A 21 -2.775 -7.665 6.218 1.00 0.29 H new -ATOM 0 HG3 LYS A 21 -2.721 -8.459 4.877 1.00 0.29 H new -ATOM 0 HD2 LYS A 21 -0.804 -9.655 5.669 1.00 0.68 H new -ATOM 0 HD3 LYS A 21 -0.876 -8.870 7.015 1.00 0.68 H new -ATOM 0 HE2 LYS A 21 -3.171 -9.804 7.229 1.00 1.26 H new -ATOM 0 HE3 LYS A 21 -2.744 -10.809 6.115 1.00 1.26 H new -ATOM 0 HZ1 LYS A 21 -2.310 -11.699 8.178 1.00 1.94 H new -ATOM 0 HZ2 LYS A 21 -1.043 -11.523 7.489 1.00 1.94 H new -ATOM 0 HZ3 LYS A 21 -1.442 -10.587 8.526 1.00 1.94 H new -ATOM 349 N LYS A 22 -0.991 -4.980 7.317 1.00 0.18 N -ATOM 350 CA LYS A 22 -1.204 -4.631 8.741 1.00 0.20 C -ATOM 351 C LYS A 22 -2.006 -3.335 8.817 1.00 0.23 C -ATOM 352 O LYS A 22 -3.074 -3.277 9.390 1.00 0.29 O -ATOM 353 CB LYS A 22 0.142 -4.442 9.432 1.00 0.22 C -ATOM 354 CG LYS A 22 0.148 -5.278 10.717 1.00 0.83 C -ATOM 355 CD LYS A 22 1.553 -5.339 11.302 1.00 1.43 C -ATOM 356 CE LYS A 22 1.494 -6.033 12.671 1.00 2.18 C -ATOM 357 NZ LYS A 22 2.827 -6.602 13.001 1.00 2.84 N -ATOM 0 H LYS A 22 -0.177 -4.935 7.042 1.00 0.18 H new -ATOM 0 HA LYS A 22 -1.689 -5.345 9.184 1.00 0.20 H new -ATOM 0 HB2 LYS A 22 0.864 -4.719 8.846 1.00 0.22 H new -ATOM 0 HB3 LYS A 22 0.287 -3.505 9.638 1.00 0.22 H new -ATOM 0 HG2 LYS A 22 -0.462 -4.891 11.365 1.00 0.83 H new -ATOM 0 HG3 LYS A 22 -0.170 -6.175 10.528 1.00 0.83 H new -ATOM 0 HD2 LYS A 22 2.144 -5.825 10.705 1.00 1.43 H new -ATOM 0 HD3 LYS A 22 1.916 -4.445 11.395 1.00 1.43 H new -ATOM 0 HE2 LYS A 22 1.225 -5.399 13.354 1.00 2.18 H new -ATOM 0 HE3 LYS A 22 0.826 -6.736 12.659 1.00 2.18 H new -ATOM 0 HZ1 LYS A 22 2.790 -7.004 13.794 1.00 2.84 H new -ATOM 0 HZ2 LYS A 22 3.059 -7.195 12.379 1.00 2.84 H new -ATOM 0 HZ3 LYS A 22 3.431 -5.949 13.027 1.00 2.84 H new -ATOM 371 N GLU A 23 -1.495 -2.303 8.219 1.00 0.22 N -ATOM 372 CA GLU A 23 -2.195 -1.004 8.212 1.00 0.26 C -ATOM 373 C GLU A 23 -3.621 -1.224 7.716 1.00 0.24 C -ATOM 374 O GLU A 23 -4.587 -1.066 8.436 1.00 0.27 O -ATOM 375 CB GLU A 23 -1.450 -0.080 7.250 1.00 0.29 C -ATOM 376 CG GLU A 23 -0.006 0.098 7.725 1.00 0.35 C -ATOM 377 CD GLU A 23 0.032 1.057 8.914 1.00 1.53 C -ATOM 378 OE1 GLU A 23 -1.026 1.364 9.438 1.00 2.29 O -ATOM 379 OE2 GLU A 23 1.120 1.471 9.280 1.00 2.27 O -ATOM 0 H GLU A 23 -0.742 -2.308 7.803 1.00 0.22 H new -ATOM 0 HA GLU A 23 -2.221 -0.612 9.099 1.00 0.26 H new -ATOM 0 HB2 GLU A 23 -1.462 -0.453 6.354 1.00 0.29 H new -ATOM 0 HB3 GLU A 23 -1.894 0.781 7.205 1.00 0.29 H new -ATOM 0 HG2 GLU A 23 0.368 -0.760 7.979 1.00 0.35 H new -ATOM 0 HG3 GLU A 23 0.541 0.443 7.002 1.00 0.35 H new -ATOM 386 N LEU A 24 -3.737 -1.599 6.480 1.00 0.23 N -ATOM 387 CA LEU A 24 -5.066 -1.859 5.871 1.00 0.23 C -ATOM 388 C LEU A 24 -5.767 -2.996 6.618 1.00 0.22 C -ATOM 389 O LEU A 24 -6.953 -3.209 6.467 1.00 0.24 O -ATOM 390 CB LEU A 24 -4.848 -2.277 4.418 1.00 0.21 C -ATOM 391 CG LEU A 24 -4.150 -1.150 3.658 1.00 0.25 C -ATOM 392 CD1 LEU A 24 -3.120 -1.750 2.701 1.00 0.20 C -ATOM 393 CD2 LEU A 24 -5.184 -0.352 2.862 1.00 0.40 C -ATOM 0 H LEU A 24 -3.072 -1.718 5.948 1.00 0.23 H new -ATOM 0 HA LEU A 24 -5.616 -1.061 5.921 1.00 0.23 H new -ATOM 0 HB2 LEU A 24 -4.312 -3.084 4.381 1.00 0.21 H new -ATOM 0 HB3 LEU A 24 -5.699 -2.482 4.000 1.00 0.21 H new -ATOM 0 HG LEU A 24 -3.705 -0.561 4.287 1.00 0.25 H new -ATOM 0 HD11 LEU A 24 -2.675 -1.037 2.216 1.00 0.20 H new -ATOM 0 HD12 LEU A 24 -2.464 -2.256 3.206 1.00 0.20 H new -ATOM 0 HD13 LEU A 24 -3.566 -2.338 2.072 1.00 0.20 H new -ATOM 0 HD21 LEU A 24 -4.740 0.363 2.380 1.00 0.40 H new -ATOM 0 HD22 LEU A 24 -5.630 -0.938 2.231 1.00 0.40 H new -ATOM 0 HD23 LEU A 24 -5.839 0.026 3.470 1.00 0.40 H new -ATOM 405 N ALA A 25 -5.043 -3.736 7.416 1.00 0.21 N -ATOM 406 CA ALA A 25 -5.667 -4.860 8.158 1.00 0.22 C -ATOM 407 C ALA A 25 -6.369 -5.796 7.170 1.00 0.21 C -ATOM 408 O ALA A 25 -7.501 -6.191 7.366 1.00 0.23 O -ATOM 409 CB ALA A 25 -6.670 -4.292 9.152 1.00 0.26 C -ATOM 0 H ALA A 25 -4.202 -3.627 7.557 1.00 0.21 H new -ATOM 0 HA ALA A 25 -4.990 -5.364 8.636 1.00 0.22 H new -ATOM 0 HB1 ALA A 25 -7.085 -5.018 9.644 1.00 0.26 H new -ATOM 0 HB2 ALA A 25 -6.213 -3.702 9.772 1.00 0.26 H new -ATOM 0 HB3 ALA A 25 -7.352 -3.794 8.675 1.00 0.26 H new -ATOM 415 N LEU A 26 -5.693 -6.152 6.112 1.00 0.21 N -ATOM 416 CA LEU A 26 -6.293 -7.062 5.095 1.00 0.24 C -ATOM 417 C LEU A 26 -6.438 -8.468 5.690 1.00 0.28 C -ATOM 418 O LEU A 26 -5.795 -8.792 6.669 1.00 0.30 O -ATOM 419 CB LEU A 26 -5.371 -7.117 3.872 1.00 0.23 C -ATOM 420 CG LEU A 26 -4.954 -5.697 3.483 1.00 0.21 C -ATOM 421 CD1 LEU A 26 -3.954 -5.751 2.337 1.00 0.26 C -ATOM 422 CD2 LEU A 26 -6.187 -4.909 3.043 1.00 0.23 C -ATOM 0 H LEU A 26 -4.890 -5.896 5.939 1.00 0.21 H new -ATOM 0 HA LEU A 26 -7.167 -6.733 4.833 1.00 0.24 H new -ATOM 0 HB2 LEU A 26 -4.587 -7.652 4.070 1.00 0.23 H new -ATOM 0 HB3 LEU A 26 -5.827 -7.545 3.130 1.00 0.23 H new -ATOM 0 HG LEU A 26 -4.544 -5.262 4.247 1.00 0.21 H new -ATOM 0 HD11 LEU A 26 -3.692 -4.849 2.093 1.00 0.26 H new -ATOM 0 HD12 LEU A 26 -3.170 -6.251 2.614 1.00 0.26 H new -ATOM 0 HD13 LEU A 26 -4.361 -6.187 1.572 1.00 0.26 H new -ATOM 0 HD21 LEU A 26 -5.925 -4.008 2.796 1.00 0.23 H new -ATOM 0 HD22 LEU A 26 -6.596 -5.347 2.280 1.00 0.23 H new -ATOM 0 HD23 LEU A 26 -6.824 -4.871 3.773 1.00 0.23 H new -ATOM 434 N PRO A 27 -7.280 -9.262 5.077 1.00 0.34 N -ATOM 435 CA PRO A 27 -7.526 -10.643 5.529 1.00 0.41 C -ATOM 436 C PRO A 27 -6.221 -11.438 5.555 1.00 0.39 C -ATOM 437 O PRO A 27 -5.165 -10.932 5.233 1.00 0.31 O -ATOM 438 CB PRO A 27 -8.489 -11.230 4.490 1.00 0.48 C -ATOM 439 CG PRO A 27 -8.880 -10.091 3.514 1.00 0.48 C -ATOM 440 CD PRO A 27 -8.054 -8.852 3.890 1.00 0.38 C -ATOM 0 HA PRO A 27 -7.891 -10.675 6.427 1.00 0.41 H new -ATOM 0 HB2 PRO A 27 -8.068 -11.960 4.010 1.00 0.48 H new -ATOM 0 HB3 PRO A 27 -9.277 -11.593 4.923 1.00 0.48 H new -ATOM 0 HG2 PRO A 27 -8.703 -10.353 2.597 1.00 0.48 H new -ATOM 0 HG3 PRO A 27 -9.829 -9.900 3.577 1.00 0.48 H new -ATOM 0 HD2 PRO A 27 -7.469 -8.585 3.164 1.00 0.38 H new -ATOM 0 HD3 PRO A 27 -8.626 -8.094 4.087 1.00 0.38 H new -ATOM 448 N GLU A 28 -6.289 -12.685 5.931 1.00 0.50 N -ATOM 449 CA GLU A 28 -5.058 -13.519 5.972 1.00 0.53 C -ATOM 450 C GLU A 28 -4.729 -13.997 4.558 1.00 0.49 C -ATOM 451 O GLU A 28 -3.622 -14.407 4.273 1.00 0.51 O -ATOM 452 CB GLU A 28 -5.295 -14.732 6.871 1.00 0.67 C -ATOM 453 CG GLU A 28 -5.557 -14.268 8.305 1.00 1.14 C -ATOM 454 CD GLU A 28 -5.237 -15.405 9.276 1.00 1.65 C -ATOM 455 OE1 GLU A 28 -4.380 -16.210 8.953 1.00 2.31 O -ATOM 456 OE2 GLU A 28 -5.856 -15.452 10.327 1.00 2.20 O -ATOM 0 H GLU A 28 -7.011 -13.087 6.168 1.00 0.50 H new -ATOM 0 HA GLU A 28 -4.321 -12.995 6.322 1.00 0.53 H new -ATOM 0 HB2 GLU A 28 -6.051 -15.245 6.544 1.00 0.67 H new -ATOM 0 HB3 GLU A 28 -4.523 -15.319 6.848 1.00 0.67 H new -ATOM 0 HG2 GLU A 28 -5.011 -13.492 8.509 1.00 1.14 H new -ATOM 0 HG3 GLU A 28 -6.483 -13.997 8.403 1.00 1.14 H new -ATOM 463 N TYR A 29 -5.686 -13.952 3.671 1.00 0.47 N -ATOM 464 CA TYR A 29 -5.426 -14.409 2.279 1.00 0.44 C -ATOM 465 C TYR A 29 -5.020 -13.218 1.409 1.00 0.37 C -ATOM 466 O TYR A 29 -4.999 -13.312 0.198 1.00 0.38 O -ATOM 467 CB TYR A 29 -6.686 -15.061 1.704 1.00 0.51 C -ATOM 468 CG TYR A 29 -7.900 -14.250 2.087 1.00 0.66 C -ATOM 469 CD1 TYR A 29 -8.300 -13.171 1.290 1.00 1.29 C -ATOM 470 CD2 TYR A 29 -8.627 -14.579 3.237 1.00 1.53 C -ATOM 471 CE1 TYR A 29 -9.428 -12.421 1.643 1.00 1.43 C -ATOM 472 CE2 TYR A 29 -9.756 -13.829 3.590 1.00 1.75 C -ATOM 473 CZ TYR A 29 -10.156 -12.750 2.793 1.00 1.24 C -ATOM 0 H TYR A 29 -6.485 -13.672 3.823 1.00 0.47 H new -ATOM 0 HA TYR A 29 -4.705 -15.058 2.288 1.00 0.44 H new -ATOM 0 HB2 TYR A 29 -6.618 -15.121 0.738 1.00 0.51 H new -ATOM 0 HB3 TYR A 29 -6.773 -15.967 2.039 1.00 0.51 H new -ATOM 0 HD1 TYR A 29 -7.816 -12.952 0.526 1.00 1.29 H new -ATOM 0 HD2 TYR A 29 -8.360 -15.295 3.767 1.00 1.53 H new -ATOM 0 HE1 TYR A 29 -9.694 -11.704 1.114 1.00 1.43 H new -ATOM 0 HE2 TYR A 29 -10.240 -14.048 4.354 1.00 1.75 H new -ATOM 484 N TYR A 30 -4.694 -12.103 2.017 1.00 0.32 N -ATOM 485 CA TYR A 30 -4.275 -10.903 1.222 1.00 0.28 C -ATOM 486 C TYR A 30 -3.419 -11.366 0.035 1.00 0.32 C -ATOM 487 O TYR A 30 -2.281 -11.759 0.193 1.00 0.38 O -ATOM 488 CB TYR A 30 -3.462 -9.958 2.121 1.00 0.29 C -ATOM 489 CG TYR A 30 -3.006 -8.741 1.339 1.00 0.20 C -ATOM 490 CD1 TYR A 30 -3.750 -8.286 0.243 1.00 0.47 C -ATOM 491 CD2 TYR A 30 -1.832 -8.068 1.715 1.00 0.48 C -ATOM 492 CE1 TYR A 30 -3.319 -7.163 -0.477 1.00 0.49 C -ATOM 493 CE2 TYR A 30 -1.400 -6.943 0.995 1.00 0.49 C -ATOM 494 CZ TYR A 30 -2.145 -6.493 -0.102 1.00 0.25 C -ATOM 0 H TYR A 30 -4.699 -11.992 2.870 1.00 0.32 H new -ATOM 0 HA TYR A 30 -5.056 -10.432 0.891 1.00 0.28 H new -ATOM 0 HB2 TYR A 30 -4.001 -9.679 2.878 1.00 0.29 H new -ATOM 0 HB3 TYR A 30 -2.692 -10.426 2.479 1.00 0.29 H new -ATOM 0 HD1 TYR A 30 -4.529 -8.728 -0.007 1.00 0.47 H new -ATOM 0 HD2 TYR A 30 -1.339 -8.369 2.444 1.00 0.48 H new -ATOM 0 HE1 TYR A 30 -3.813 -6.861 -1.205 1.00 0.49 H new -ATOM 0 HE2 TYR A 30 -0.622 -6.499 1.245 1.00 0.49 H new -ATOM 505 N GLY A 31 -3.974 -11.339 -1.151 1.00 0.39 N -ATOM 506 CA GLY A 31 -3.215 -11.796 -2.357 1.00 0.51 C -ATOM 507 C GLY A 31 -2.004 -10.892 -2.611 1.00 0.58 C -ATOM 508 O GLY A 31 -1.214 -11.146 -3.495 1.00 1.36 O -ATOM 0 H GLY A 31 -4.775 -11.069 -1.308 1.00 0.39 H new -ATOM 0 HA2 GLY A 31 -2.920 -12.711 -2.231 1.00 0.51 H new -ATOM 0 HA3 GLY A 31 -3.797 -11.790 -3.133 1.00 0.51 H new -ATOM 512 N GLU A 32 -1.870 -9.835 -1.853 1.00 0.56 N -ATOM 513 CA GLU A 32 -0.726 -8.877 -2.011 1.00 0.54 C -ATOM 514 C GLU A 32 -0.533 -8.420 -3.470 1.00 0.54 C -ATOM 515 O GLU A 32 0.377 -7.671 -3.760 1.00 0.59 O -ATOM 516 CB GLU A 32 0.582 -9.491 -1.474 1.00 0.66 C -ATOM 517 CG GLU A 32 0.741 -10.947 -1.915 1.00 1.51 C -ATOM 518 CD GLU A 32 2.052 -11.506 -1.358 1.00 1.87 C -ATOM 519 OE1 GLU A 32 3.044 -10.799 -1.410 1.00 2.36 O -ATOM 520 OE2 GLU A 32 2.040 -12.632 -0.890 1.00 2.37 O -ATOM 0 H GLU A 32 -2.420 -9.625 -1.226 1.00 0.56 H new -ATOM 0 HA GLU A 32 -0.950 -8.092 -1.488 1.00 0.54 H new -ATOM 0 HB2 GLU A 32 1.338 -8.972 -1.790 1.00 0.66 H new -ATOM 0 HB3 GLU A 32 0.590 -9.443 -0.505 1.00 0.66 H new -ATOM 0 HG2 GLU A 32 -0.008 -11.475 -1.598 1.00 1.51 H new -ATOM 0 HG3 GLU A 32 0.739 -11.004 -2.883 1.00 1.51 H new -ATOM 527 N ASN A 33 -1.373 -8.817 -4.389 1.00 0.51 N -ATOM 528 CA ASN A 33 -1.203 -8.335 -5.792 1.00 0.53 C -ATOM 529 C ASN A 33 -1.891 -6.977 -5.927 1.00 0.50 C -ATOM 530 O ASN A 33 -2.423 -6.444 -4.974 1.00 0.56 O -ATOM 531 CB ASN A 33 -1.811 -9.321 -6.806 1.00 0.54 C -ATOM 532 CG ASN A 33 -2.420 -10.533 -6.096 1.00 0.62 C -ATOM 533 OD1 ASN A 33 -1.721 -11.465 -5.752 1.00 1.57 O -ATOM 534 ND2 ASN A 33 -3.703 -10.559 -5.864 1.00 0.82 N -ATOM 0 H ASN A 33 -2.037 -9.348 -4.257 1.00 0.51 H new -ATOM 0 HA ASN A 33 -0.255 -8.261 -5.982 1.00 0.53 H new -ATOM 0 HB2 ASN A 33 -2.493 -8.872 -7.329 1.00 0.54 H new -ATOM 0 HB3 ASN A 33 -1.126 -9.616 -7.426 1.00 0.54 H new -ATOM 0 HD21 ASN A 33 -4.055 -11.236 -5.467 1.00 0.82 H new -ATOM 0 HD22 ASN A 33 -4.197 -9.899 -6.108 1.00 0.82 H new -ATOM 541 N LEU A 34 -1.918 -6.429 -7.107 1.00 0.48 N -ATOM 542 CA LEU A 34 -2.609 -5.125 -7.305 1.00 0.47 C -ATOM 543 C LEU A 34 -4.108 -5.392 -7.331 1.00 0.40 C -ATOM 544 O LEU A 34 -4.911 -4.621 -6.852 1.00 0.37 O -ATOM 545 CB LEU A 34 -2.204 -4.539 -8.650 1.00 0.55 C -ATOM 546 CG LEU A 34 -0.749 -4.072 -8.606 1.00 0.64 C -ATOM 547 CD1 LEU A 34 -0.358 -3.503 -9.971 1.00 0.82 C -ATOM 548 CD2 LEU A 34 -0.590 -2.986 -7.539 1.00 0.61 C -ATOM 0 H LEU A 34 -1.559 -6.764 -7.813 1.00 0.48 H new -ATOM 0 HA LEU A 34 -2.374 -4.508 -6.594 1.00 0.47 H new -ATOM 0 HB2 LEU A 34 -2.316 -5.204 -9.347 1.00 0.55 H new -ATOM 0 HB3 LEU A 34 -2.783 -3.794 -8.873 1.00 0.55 H new -ATOM 0 HG LEU A 34 -0.175 -4.824 -8.389 1.00 0.64 H new -ATOM 0 HD11 LEU A 34 0.565 -3.206 -9.946 1.00 0.82 H new -ATOM 0 HD12 LEU A 34 -0.458 -4.190 -10.649 1.00 0.82 H new -ATOM 0 HD13 LEU A 34 -0.933 -2.752 -10.186 1.00 0.82 H new -ATOM 0 HD21 LEU A 34 0.334 -2.691 -7.512 1.00 0.61 H new -ATOM 0 HD22 LEU A 34 -1.163 -2.234 -7.755 1.00 0.61 H new -ATOM 0 HD23 LEU A 34 -0.840 -3.344 -6.673 1.00 0.61 H new -ATOM 560 N ASP A 35 -4.469 -6.494 -7.911 1.00 0.39 N -ATOM 561 CA ASP A 35 -5.897 -6.886 -8.018 1.00 0.36 C -ATOM 562 C ASP A 35 -6.467 -7.173 -6.632 1.00 0.30 C -ATOM 563 O ASP A 35 -7.614 -6.894 -6.351 1.00 0.28 O -ATOM 564 CB ASP A 35 -5.975 -8.167 -8.833 1.00 0.38 C -ATOM 565 CG ASP A 35 -5.683 -7.865 -10.303 1.00 0.43 C -ATOM 566 OD1 ASP A 35 -6.344 -7.000 -10.853 1.00 1.24 O -ATOM 567 OD2 ASP A 35 -4.803 -8.506 -10.856 1.00 1.06 O -ATOM 0 H ASP A 35 -3.919 -7.054 -8.262 1.00 0.39 H new -ATOM 0 HA ASP A 35 -6.400 -6.168 -8.434 1.00 0.36 H new -ATOM 0 HB2 ASP A 35 -5.337 -8.815 -8.494 1.00 0.38 H new -ATOM 0 HB3 ASP A 35 -6.856 -8.563 -8.744 1.00 0.38 H new -ATOM 572 N ALA A 36 -5.676 -7.742 -5.769 1.00 0.29 N -ATOM 573 CA ALA A 36 -6.180 -8.058 -4.401 1.00 0.25 C -ATOM 574 C ALA A 36 -6.124 -6.799 -3.563 1.00 0.22 C -ATOM 575 O ALA A 36 -7.111 -6.353 -3.016 1.00 0.22 O -ATOM 576 CB ALA A 36 -5.310 -9.125 -3.749 1.00 0.29 C -ATOM 0 H ALA A 36 -4.858 -7.961 -5.920 1.00 0.29 H new -ATOM 0 HA ALA A 36 -7.090 -8.388 -4.463 1.00 0.25 H new -ATOM 0 HB1 ALA A 36 -5.648 -9.321 -2.861 1.00 0.29 H new -ATOM 0 HB2 ALA A 36 -5.329 -9.932 -4.287 1.00 0.29 H new -ATOM 0 HB3 ALA A 36 -4.397 -8.803 -3.683 1.00 0.29 H new -ATOM 582 N LEU A 37 -4.967 -6.217 -3.477 1.00 0.21 N -ATOM 583 CA LEU A 37 -4.820 -4.966 -2.697 1.00 0.19 C -ATOM 584 C LEU A 37 -5.987 -4.058 -3.064 1.00 0.16 C -ATOM 585 O LEU A 37 -6.706 -3.539 -2.224 1.00 0.16 O -ATOM 586 CB LEU A 37 -3.502 -4.299 -3.095 1.00 0.21 C -ATOM 587 CG LEU A 37 -3.539 -2.815 -2.724 1.00 0.20 C -ATOM 588 CD1 LEU A 37 -3.557 -2.667 -1.201 1.00 0.22 C -ATOM 589 CD2 LEU A 37 -2.302 -2.115 -3.290 1.00 0.24 C -ATOM 0 H LEU A 37 -4.246 -6.503 -3.848 1.00 0.21 H new -ATOM 0 HA LEU A 37 -4.817 -5.140 -1.743 1.00 0.19 H new -ATOM 0 HB2 LEU A 37 -2.761 -4.735 -2.646 1.00 0.21 H new -ATOM 0 HB3 LEU A 37 -3.354 -4.399 -4.048 1.00 0.21 H new -ATOM 0 HG LEU A 37 -4.338 -2.411 -3.097 1.00 0.20 H new -ATOM 0 HD11 LEU A 37 -3.580 -1.726 -0.967 1.00 0.22 H new -ATOM 0 HD12 LEU A 37 -4.343 -3.108 -0.842 1.00 0.22 H new -ATOM 0 HD13 LEU A 37 -2.759 -3.073 -0.827 1.00 0.22 H new -ATOM 0 HD21 LEU A 37 -2.326 -1.174 -3.054 1.00 0.24 H new -ATOM 0 HD22 LEU A 37 -1.503 -2.520 -2.919 1.00 0.24 H new -ATOM 0 HD23 LEU A 37 -2.292 -2.206 -4.256 1.00 0.24 H new -ATOM 601 N TRP A 38 -6.173 -3.884 -4.333 1.00 0.17 N -ATOM 602 CA TRP A 38 -7.277 -3.046 -4.821 1.00 0.16 C -ATOM 603 C TRP A 38 -8.577 -3.613 -4.303 1.00 0.16 C -ATOM 604 O TRP A 38 -9.345 -2.951 -3.643 1.00 0.16 O -ATOM 605 CB TRP A 38 -7.315 -3.093 -6.341 1.00 0.18 C -ATOM 606 CG TRP A 38 -8.456 -2.267 -6.801 1.00 0.18 C -ATOM 607 CD1 TRP A 38 -9.708 -2.718 -6.963 1.00 0.21 C -ATOM 608 CD2 TRP A 38 -8.476 -0.860 -7.128 1.00 0.18 C -ATOM 609 NE1 TRP A 38 -10.508 -1.672 -7.389 1.00 0.23 N -ATOM 610 CE2 TRP A 38 -9.785 -0.502 -7.508 1.00 0.20 C -ATOM 611 CE3 TRP A 38 -7.487 0.125 -7.138 1.00 0.17 C -ATOM 612 CZ2 TRP A 38 -10.099 0.802 -7.885 1.00 0.22 C -ATOM 613 CZ3 TRP A 38 -7.785 1.430 -7.507 1.00 0.19 C -ATOM 0 H TRP A 38 -5.684 -4.232 -4.949 1.00 0.17 H new -ATOM 0 HA TRP A 38 -7.151 -2.133 -4.518 1.00 0.16 H new -ATOM 0 HB2 TRP A 38 -6.483 -2.757 -6.711 1.00 0.18 H new -ATOM 0 HB3 TRP A 38 -7.414 -4.008 -6.649 1.00 0.18 H new -ATOM 0 HD1 TRP A 38 -9.992 -3.591 -6.814 1.00 0.21 H new -ATOM 0 HE1 TRP A 38 -11.348 -1.742 -7.558 1.00 0.23 H new -ATOM 0 HE3 TRP A 38 -6.617 -0.096 -6.894 1.00 0.17 H new -ATOM 625 N ASP A 39 -8.815 -4.850 -4.599 1.00 0.17 N -ATOM 626 CA ASP A 39 -10.061 -5.500 -4.130 1.00 0.18 C -ATOM 627 C ASP A 39 -10.283 -5.117 -2.672 1.00 0.18 C -ATOM 628 O ASP A 39 -11.394 -5.091 -2.182 1.00 0.21 O -ATOM 629 CB ASP A 39 -9.927 -7.017 -4.254 1.00 0.21 C -ATOM 630 CG ASP A 39 -10.613 -7.488 -5.537 1.00 0.29 C -ATOM 631 OD1 ASP A 39 -10.045 -7.286 -6.598 1.00 1.13 O -ATOM 632 OD2 ASP A 39 -11.695 -8.044 -5.438 1.00 1.06 O -ATOM 0 H ASP A 39 -8.293 -5.352 -5.063 1.00 0.17 H new -ATOM 0 HA ASP A 39 -10.814 -5.209 -4.668 1.00 0.18 H new -ATOM 0 HB2 ASP A 39 -8.990 -7.268 -4.266 1.00 0.21 H new -ATOM 0 HB3 ASP A 39 -10.327 -7.451 -3.484 1.00 0.21 H new -ATOM 637 N CYS A 40 -9.222 -4.807 -1.977 1.00 0.17 N -ATOM 638 CA CYS A 40 -9.354 -4.412 -0.556 1.00 0.19 C -ATOM 639 C CYS A 40 -9.797 -2.948 -0.466 1.00 0.19 C -ATOM 640 O CYS A 40 -10.745 -2.623 0.218 1.00 0.23 O -ATOM 641 CB CYS A 40 -8.001 -4.580 0.132 1.00 0.21 C -ATOM 642 SG CYS A 40 -7.334 -6.221 -0.239 1.00 0.58 S -ATOM 0 H CYS A 40 -8.418 -4.811 -2.282 1.00 0.17 H new -ATOM 0 HA CYS A 40 -10.017 -4.971 -0.121 1.00 0.19 H new -ATOM 0 HB2 CYS A 40 -7.386 -3.894 -0.171 1.00 0.21 H new -ATOM 0 HB3 CYS A 40 -8.099 -4.469 1.091 1.00 0.21 H new -ATOM 0 HG CYS A 40 -7.520 -6.477 -1.397 1.00 0.58 H new -ATOM 648 N LEU A 41 -9.117 -2.057 -1.142 1.00 0.17 N -ATOM 649 CA LEU A 41 -9.497 -0.625 -1.076 1.00 0.18 C -ATOM 650 C LEU A 41 -10.943 -0.424 -1.548 1.00 0.21 C -ATOM 651 O LEU A 41 -11.729 0.247 -0.908 1.00 0.45 O -ATOM 652 CB LEU A 41 -8.562 0.173 -1.981 1.00 0.17 C -ATOM 653 CG LEU A 41 -7.117 -0.285 -1.776 1.00 0.19 C -ATOM 654 CD1 LEU A 41 -6.189 0.625 -2.567 1.00 0.18 C -ATOM 655 CD2 LEU A 41 -6.760 -0.219 -0.289 1.00 0.31 C -ATOM 0 H LEU A 41 -8.440 -2.233 -1.643 1.00 0.17 H new -ATOM 0 HA LEU A 41 -9.425 -0.322 -0.157 1.00 0.18 H new -ATOM 0 HB2 LEU A 41 -8.818 0.054 -2.909 1.00 0.17 H new -ATOM 0 HB3 LEU A 41 -8.640 1.120 -1.785 1.00 0.17 H new -ATOM 0 HG LEU A 41 -7.018 -1.199 -2.085 1.00 0.19 H new -ATOM 0 HD11 LEU A 41 -5.271 0.339 -2.441 1.00 0.18 H new -ATOM 0 HD12 LEU A 41 -6.415 0.578 -3.509 1.00 0.18 H new -ATOM 0 HD13 LEU A 41 -6.289 1.538 -2.256 1.00 0.18 H new -ATOM 0 HD21 LEU A 41 -5.843 -0.510 -0.163 1.00 0.31 H new -ATOM 0 HD22 LEU A 41 -6.856 0.693 0.027 1.00 0.31 H new -ATOM 0 HD23 LEU A 41 -7.355 -0.798 0.213 1.00 0.31 H new -ATOM 681 N GLY A 43 -13.262 -2.363 -1.452 1.00 0.27 N -ATOM 682 CA GLY A 43 -14.258 -3.210 -0.729 1.00 0.31 C -ATOM 683 C GLY A 43 -13.627 -3.900 0.484 1.00 0.27 C -ATOM 684 O GLY A 43 -13.610 -5.112 0.574 1.00 0.32 O -ATOM 0 HA2 GLY A 43 -15.003 -2.661 -0.440 1.00 0.31 H new -ATOM 0 HA3 GLY A 43 -14.616 -3.878 -1.334 1.00 0.31 H new -ATOM 688 N TRP A 44 -13.125 -3.148 1.425 1.00 0.25 N -ATOM 689 CA TRP A 44 -12.519 -3.775 2.630 1.00 0.23 C -ATOM 690 C TRP A 44 -11.944 -2.689 3.540 1.00 0.23 C -ATOM 691 O TRP A 44 -12.415 -2.466 4.637 1.00 0.27 O -ATOM 692 CB TRP A 44 -11.402 -4.721 2.201 1.00 0.24 C -ATOM 693 CG TRP A 44 -10.808 -5.362 3.411 1.00 0.26 C -ATOM 694 CD1 TRP A 44 -9.735 -4.894 4.085 1.00 0.27 C -ATOM 695 CD2 TRP A 44 -11.233 -6.571 4.106 1.00 0.30 C -ATOM 696 NE1 TRP A 44 -9.470 -5.739 5.146 1.00 0.31 N -ATOM 697 CE2 TRP A 44 -10.366 -6.788 5.202 1.00 0.34 C -ATOM 698 CE3 TRP A 44 -12.274 -7.493 3.891 1.00 0.35 C -ATOM 699 CZ2 TRP A 44 -10.527 -7.879 6.058 1.00 0.41 C -ATOM 700 CZ3 TRP A 44 -12.439 -8.592 4.750 1.00 0.43 C -ATOM 0 H TRP A 44 -13.111 -2.288 1.413 1.00 0.25 H new -ATOM 0 HA TRP A 44 -13.199 -4.271 3.112 1.00 0.23 H new -ATOM 0 HB2 TRP A 44 -11.750 -5.399 1.601 1.00 0.24 H new -ATOM 0 HB3 TRP A 44 -10.720 -4.233 1.713 1.00 0.24 H new -ATOM 0 HD1 TRP A 44 -9.253 -4.128 3.870 1.00 0.27 H new -ATOM 0 HE1 TRP A 44 -8.825 -5.625 5.704 1.00 0.31 H new -ATOM 0 HE3 TRP A 44 -12.856 -7.374 3.176 1.00 0.35 H new -ATOM 712 N VAL A 45 -10.925 -2.016 3.089 1.00 0.25 N -ATOM 713 CA VAL A 45 -10.304 -0.949 3.912 1.00 0.26 C -ATOM 714 C VAL A 45 -11.350 0.112 4.253 1.00 0.25 C -ATOM 715 O VAL A 45 -12.264 0.362 3.493 1.00 0.37 O -ATOM 716 CB VAL A 45 -9.165 -0.300 3.125 1.00 0.30 C -ATOM 717 CG1 VAL A 45 -8.436 0.706 4.017 1.00 0.42 C -ATOM 718 CG2 VAL A 45 -8.181 -1.377 2.661 1.00 0.28 C -ATOM 0 H VAL A 45 -10.561 -2.139 2.320 1.00 0.25 H new -ATOM 0 HA VAL A 45 -9.957 -1.336 4.731 1.00 0.26 H new -ATOM 0 HB VAL A 45 -9.530 0.158 2.351 1.00 0.30 H new -ATOM 0 HG11 VAL A 45 -7.713 1.118 3.518 1.00 0.42 H new -ATOM 0 HG12 VAL A 45 -9.058 1.391 4.308 1.00 0.42 H new -ATOM 0 HG13 VAL A 45 -8.073 0.249 4.792 1.00 0.42 H new -ATOM 0 HG21 VAL A 45 -7.459 -0.963 2.162 1.00 0.28 H new -ATOM 0 HG22 VAL A 45 -7.817 -1.837 3.433 1.00 0.28 H new -ATOM 0 HG23 VAL A 45 -8.642 -2.014 2.093 1.00 0.28 H new -ATOM 728 N GLU A 46 -11.215 0.751 5.382 1.00 0.21 N -ATOM 729 CA GLU A 46 -12.197 1.808 5.755 1.00 0.23 C -ATOM 730 C GLU A 46 -11.566 3.177 5.505 1.00 0.22 C -ATOM 731 O GLU A 46 -10.440 3.435 5.880 1.00 0.22 O -ATOM 732 CB GLU A 46 -12.600 1.688 7.231 1.00 0.30 C -ATOM 733 CG GLU A 46 -11.576 0.848 7.993 1.00 1.31 C -ATOM 734 CD GLU A 46 -12.107 0.545 9.395 1.00 1.80 C -ATOM 735 OE1 GLU A 46 -13.089 -0.173 9.493 1.00 2.43 O -ATOM 736 OE2 GLU A 46 -11.524 1.036 10.347 1.00 2.28 O -ATOM 0 H GLU A 46 -10.587 0.614 5.954 1.00 0.21 H new -ATOM 0 HA GLU A 46 -12.995 1.701 5.215 1.00 0.23 H new -ATOM 0 HB2 GLU A 46 -12.664 2.571 7.628 1.00 0.30 H new -ATOM 0 HB3 GLU A 46 -13.478 1.281 7.301 1.00 0.30 H new -ATOM 0 HG2 GLU A 46 -11.403 0.021 7.517 1.00 1.31 H new -ATOM 0 HG3 GLU A 46 -10.733 1.324 8.052 1.00 1.31 H new -ATOM 743 N TYR A 47 -12.285 4.047 4.861 1.00 0.22 N -ATOM 744 CA TYR A 47 -11.744 5.402 4.559 1.00 0.22 C -ATOM 745 C TYR A 47 -12.564 6.446 5.329 1.00 0.26 C -ATOM 746 O TYR A 47 -13.586 6.110 5.892 1.00 0.29 O -ATOM 747 CB TYR A 47 -11.851 5.623 3.045 1.00 0.24 C -ATOM 748 CG TYR A 47 -10.868 4.720 2.323 1.00 0.24 C -ATOM 749 CD1 TYR A 47 -9.830 4.081 3.021 1.00 1.25 C -ATOM 750 CD2 TYR A 47 -10.994 4.520 0.945 1.00 1.21 C -ATOM 751 CE1 TYR A 47 -8.935 3.251 2.342 1.00 1.27 C -ATOM 752 CE2 TYR A 47 -10.094 3.692 0.272 1.00 1.20 C -ATOM 753 CZ TYR A 47 -9.067 3.058 0.970 1.00 0.29 C -ATOM 0 H TYR A 47 -13.085 3.905 4.579 1.00 0.22 H new -ATOM 0 HA TYR A 47 -10.816 5.484 4.830 1.00 0.22 H new -ATOM 0 HB2 TYR A 47 -12.755 5.436 2.746 1.00 0.24 H new -ATOM 0 HB3 TYR A 47 -11.667 6.551 2.831 1.00 0.24 H new -ATOM 0 HD1 TYR A 47 -9.738 4.211 3.937 1.00 1.25 H new -ATOM 0 HD2 TYR A 47 -11.679 4.939 0.476 1.00 1.21 H new -ATOM 0 HE1 TYR A 47 -8.250 2.827 2.807 1.00 1.27 H new -ATOM 0 HE2 TYR A 47 -10.180 3.563 -0.645 1.00 1.20 H new -ATOM 764 N PRO A 48 -12.102 7.682 5.359 1.00 0.27 N -ATOM 765 CA PRO A 48 -10.858 8.134 4.685 1.00 0.25 C -ATOM 766 C PRO A 48 -9.620 7.409 5.219 1.00 0.22 C -ATOM 767 O PRO A 48 -9.455 7.234 6.406 1.00 0.30 O -ATOM 768 CB PRO A 48 -10.761 9.631 5.010 1.00 0.28 C -ATOM 769 CG PRO A 48 -11.970 10.004 5.902 1.00 0.33 C -ATOM 770 CD PRO A 48 -12.815 8.738 6.097 1.00 0.32 C -ATOM 0 HA PRO A 48 -10.890 7.949 3.733 1.00 0.25 H new -ATOM 0 HB2 PRO A 48 -9.928 9.826 5.468 1.00 0.28 H new -ATOM 0 HB3 PRO A 48 -10.766 10.156 4.195 1.00 0.28 H new -ATOM 0 HG2 PRO A 48 -11.668 10.347 6.758 1.00 0.33 H new -ATOM 0 HG3 PRO A 48 -12.497 10.704 5.486 1.00 0.33 H new -ATOM 0 HD2 PRO A 48 -12.899 8.514 7.037 1.00 0.32 H new -ATOM 0 HD3 PRO A 48 -13.714 8.860 5.754 1.00 0.32 H new -ATOM 778 N LEU A 49 -8.744 7.000 4.338 1.00 0.20 N -ATOM 779 CA LEU A 49 -7.502 6.298 4.775 1.00 0.19 C -ATOM 780 C LEU A 49 -6.301 7.182 4.462 1.00 0.19 C -ATOM 781 O LEU A 49 -6.335 7.998 3.567 1.00 0.20 O -ATOM 782 CB LEU A 49 -7.362 4.977 3.994 1.00 0.18 C -ATOM 783 CG LEU A 49 -5.885 4.560 3.861 1.00 0.17 C -ATOM 784 CD1 LEU A 49 -5.350 4.066 5.209 1.00 0.20 C -ATOM 785 CD2 LEU A 49 -5.759 3.447 2.816 1.00 0.16 C -ATOM 0 H LEU A 49 -8.822 7.104 3.488 1.00 0.20 H new -ATOM 0 HA LEU A 49 -7.546 6.115 5.727 1.00 0.19 H new -ATOM 0 HB2 LEU A 49 -7.858 4.277 4.446 1.00 0.18 H new -ATOM 0 HB3 LEU A 49 -7.753 5.077 3.112 1.00 0.18 H new -ATOM 0 HG LEU A 49 -5.364 5.329 3.580 1.00 0.17 H new -ATOM 0 HD11 LEU A 49 -4.420 3.807 5.113 1.00 0.20 H new -ATOM 0 HD12 LEU A 49 -5.421 4.777 5.866 1.00 0.20 H new -ATOM 0 HD13 LEU A 49 -5.870 3.302 5.503 1.00 0.20 H new -ATOM 0 HD21 LEU A 49 -4.829 3.185 2.733 1.00 0.16 H new -ATOM 0 HD22 LEU A 49 -6.287 2.682 3.093 1.00 0.16 H new -ATOM 0 HD23 LEU A 49 -6.082 3.769 1.960 1.00 0.16 H new -ATOM 797 N VAL A 50 -5.222 6.985 5.157 1.00 0.21 N -ATOM 798 CA VAL A 50 -4.003 7.770 4.857 1.00 0.22 C -ATOM 799 C VAL A 50 -2.919 6.786 4.408 1.00 0.20 C -ATOM 800 O VAL A 50 -2.748 5.736 4.987 1.00 0.21 O -ATOM 801 CB VAL A 50 -3.555 8.555 6.114 1.00 0.26 C -ATOM 802 CG1 VAL A 50 -2.135 8.158 6.542 1.00 0.26 C -ATOM 803 CG2 VAL A 50 -3.567 10.051 5.802 1.00 0.29 C -ATOM 0 H VAL A 50 -5.147 6.419 5.800 1.00 0.21 H new -ATOM 0 HA VAL A 50 -4.172 8.418 4.155 1.00 0.22 H new -ATOM 0 HB VAL A 50 -4.169 8.346 6.835 1.00 0.26 H new -ATOM 0 HG11 VAL A 50 -1.881 8.664 7.330 1.00 0.26 H new -ATOM 0 HG12 VAL A 50 -2.111 7.210 6.746 1.00 0.26 H new -ATOM 0 HG13 VAL A 50 -1.514 8.349 5.821 1.00 0.26 H new -ATOM 0 HG21 VAL A 50 -3.287 10.548 6.587 1.00 0.29 H new -ATOM 0 HG22 VAL A 50 -2.958 10.234 5.070 1.00 0.29 H new -ATOM 0 HG23 VAL A 50 -4.464 10.322 5.551 1.00 0.29 H new -ATOM 813 N LEU A 51 -2.167 7.122 3.409 1.00 0.19 N -ATOM 814 CA LEU A 51 -1.081 6.210 2.976 1.00 0.18 C -ATOM 815 C LEU A 51 0.228 6.969 3.109 1.00 0.18 C -ATOM 816 O LEU A 51 0.745 7.517 2.155 1.00 0.20 O -ATOM 817 CB LEU A 51 -1.267 5.748 1.523 1.00 0.17 C -ATOM 818 CG LEU A 51 -0.106 4.823 1.149 1.00 0.19 C -ATOM 819 CD1 LEU A 51 -0.195 3.543 1.973 1.00 0.21 C -ATOM 820 CD2 LEU A 51 -0.185 4.451 -0.328 1.00 0.18 C -ATOM 0 H LEU A 51 -2.241 7.850 2.957 1.00 0.19 H new -ATOM 0 HA LEU A 51 -1.089 5.414 3.530 1.00 0.18 H new -ATOM 0 HB2 LEU A 51 -2.113 5.283 1.424 1.00 0.17 H new -ATOM 0 HB3 LEU A 51 -1.292 6.513 0.928 1.00 0.17 H new -ATOM 0 HG LEU A 51 0.729 5.284 1.326 1.00 0.19 H new -ATOM 0 HD11 LEU A 51 0.540 2.955 1.738 1.00 0.21 H new -ATOM 0 HD12 LEU A 51 -0.145 3.761 2.917 1.00 0.21 H new -ATOM 0 HD13 LEU A 51 -1.037 3.097 1.789 1.00 0.21 H new -ATOM 0 HD21 LEU A 51 0.554 3.865 -0.554 1.00 0.18 H new -ATOM 0 HD22 LEU A 51 -1.023 3.995 -0.503 1.00 0.18 H new -ATOM 0 HD23 LEU A 51 -0.136 5.256 -0.868 1.00 0.18 H new -ATOM 832 N GLU A 52 0.760 7.014 4.296 1.00 0.19 N -ATOM 833 CA GLU A 52 2.031 7.743 4.505 1.00 0.21 C -ATOM 834 C GLU A 52 3.158 6.861 3.988 1.00 0.19 C -ATOM 835 O GLU A 52 3.789 6.122 4.721 1.00 0.19 O -ATOM 836 CB GLU A 52 2.213 8.030 5.996 1.00 0.24 C -ATOM 837 CG GLU A 52 3.642 8.508 6.256 1.00 0.30 C -ATOM 838 CD GLU A 52 3.650 9.471 7.444 1.00 0.64 C -ATOM 839 OE1 GLU A 52 2.717 9.420 8.229 1.00 1.28 O -ATOM 840 OE2 GLU A 52 4.588 10.244 7.550 1.00 1.44 O -ATOM 0 H GLU A 52 0.428 6.645 4.998 1.00 0.19 H new -ATOM 0 HA GLU A 52 2.030 8.590 4.032 1.00 0.21 H new -ATOM 0 HB2 GLU A 52 1.579 8.705 6.285 1.00 0.24 H new -ATOM 0 HB3 GLU A 52 2.031 7.230 6.513 1.00 0.24 H new -ATOM 0 HG2 GLU A 52 4.219 7.750 6.438 1.00 0.30 H new -ATOM 0 HG3 GLU A 52 3.994 8.949 5.467 1.00 0.30 H new -ATOM 847 N TRP A 53 3.385 6.915 2.708 1.00 0.20 N -ATOM 848 CA TRP A 53 4.436 6.072 2.099 1.00 0.20 C -ATOM 849 C TRP A 53 5.813 6.694 2.321 1.00 0.24 C -ATOM 850 O TRP A 53 6.142 7.720 1.760 1.00 0.38 O -ATOM 851 CB TRP A 53 4.175 5.945 0.603 1.00 0.24 C -ATOM 852 CG TRP A 53 4.807 4.689 0.123 1.00 0.23 C -ATOM 853 CD1 TRP A 53 6.084 4.326 0.376 1.00 0.25 C -ATOM 854 CD2 TRP A 53 4.223 3.620 -0.671 1.00 0.21 C -ATOM 855 NE1 TRP A 53 6.325 3.103 -0.214 1.00 0.26 N -ATOM 856 CE2 TRP A 53 5.210 2.627 -0.872 1.00 0.24 C -ATOM 857 CE3 TRP A 53 2.948 3.416 -1.234 1.00 0.21 C -ATOM 858 CZ2 TRP A 53 4.946 1.474 -1.601 1.00 0.25 C -ATOM 859 CZ3 TRP A 53 2.684 2.251 -1.974 1.00 0.23 C -ATOM 0 H TRP A 53 2.959 7.420 2.157 1.00 0.20 H new -ATOM 0 HA TRP A 53 4.417 5.196 2.515 1.00 0.20 H new -ATOM 0 HB2 TRP A 53 3.221 5.932 0.426 1.00 0.24 H new -ATOM 0 HB3 TRP A 53 4.541 6.709 0.130 1.00 0.24 H new -ATOM 0 HD1 TRP A 53 6.700 4.820 0.868 1.00 0.25 H new -ATOM 0 HE1 TRP A 53 7.077 2.688 -0.176 1.00 0.26 H new -ATOM 0 HE3 TRP A 53 2.281 4.053 -1.116 1.00 0.21 H new -ATOM 871 N ARG A 54 6.627 6.069 3.124 1.00 0.26 N -ATOM 872 CA ARG A 54 7.992 6.607 3.371 1.00 0.35 C -ATOM 873 C ARG A 54 8.988 5.823 2.515 1.00 0.49 C -ATOM 874 O ARG A 54 8.781 4.663 2.219 1.00 1.33 O -ATOM 875 CB ARG A 54 8.346 6.446 4.849 1.00 0.44 C -ATOM 876 CG ARG A 54 8.545 7.825 5.481 1.00 0.88 C -ATOM 877 CD ARG A 54 8.772 7.667 6.985 1.00 1.09 C -ATOM 878 NE ARG A 54 10.009 8.396 7.382 1.00 1.40 N -ATOM 879 CZ ARG A 54 10.254 8.632 8.637 1.00 1.87 C -ATOM 0 H ARG A 54 6.440 5.342 3.543 1.00 0.26 H new -ATOM 0 HA ARG A 54 8.025 7.548 3.139 1.00 0.35 H new -ATOM 0 HB2 ARG A 54 7.639 5.967 5.310 1.00 0.44 H new -ATOM 0 HB3 ARG A 54 9.154 5.918 4.942 1.00 0.44 H new -ATOM 0 HG2 ARG A 54 9.304 8.272 5.074 1.00 0.88 H new -ATOM 0 HG3 ARG A 54 7.768 8.382 5.318 1.00 0.88 H new -ATOM 0 HD2 ARG A 54 8.010 8.014 7.475 1.00 1.09 H new -ATOM 0 HD3 ARG A 54 8.852 6.727 7.213 1.00 1.09 H new -ATOM 0 HE ARG A 54 10.562 8.661 6.780 1.00 1.40 H new -ATOM 895 N GLN A 55 10.062 6.439 2.107 1.00 0.53 N -ATOM 896 CA GLN A 55 11.050 5.709 1.264 1.00 0.46 C -ATOM 897 C GLN A 55 10.308 5.032 0.111 1.00 0.53 C -ATOM 898 O GLN A 55 10.193 3.826 0.056 1.00 1.30 O -ATOM 899 CB GLN A 55 11.759 4.650 2.111 1.00 0.55 C -ATOM 900 CG GLN A 55 13.251 4.974 2.186 1.00 1.05 C -ATOM 901 CD GLN A 55 13.542 5.750 3.472 1.00 1.22 C -ATOM 902 OE1 GLN A 55 12.710 5.822 4.354 1.00 1.82 O -ATOM 903 NE2 GLN A 55 14.698 6.338 3.616 1.00 1.89 N -ATOM 0 H GLN A 55 10.261 7.257 2.285 1.00 0.53 H new -ATOM 0 HA GLN A 55 11.708 6.329 0.913 1.00 0.46 H new -ATOM 0 HB2 GLN A 55 11.378 4.626 3.003 1.00 0.55 H new -ATOM 0 HB3 GLN A 55 11.628 3.771 1.723 1.00 0.55 H new -ATOM 0 HG2 GLN A 55 13.771 4.155 2.166 1.00 1.05 H new -ATOM 0 HG3 GLN A 55 13.517 5.497 1.414 1.00 1.05 H new -ATOM 0 HE21 GLN A 55 15.287 6.287 2.992 1.00 1.89 H new -ATOM 0 HE22 GLN A 55 14.871 6.776 4.335 1.00 1.89 H new -ATOM 932 N GLU A 57 10.824 5.355 -3.595 1.00 0.67 N -ATOM 933 CA GLU A 57 11.784 4.768 -4.576 1.00 0.65 C -ATOM 934 C GLU A 57 12.637 3.708 -3.882 1.00 0.58 C -ATOM 935 O GLU A 57 13.002 2.709 -4.467 1.00 0.58 O -ATOM 936 CB GLU A 57 12.703 5.861 -5.118 1.00 0.80 C -ATOM 937 CG GLU A 57 11.991 6.634 -6.229 1.00 1.16 C -ATOM 938 CD GLU A 57 12.794 7.891 -6.571 1.00 1.75 C -ATOM 939 OE1 GLU A 57 13.812 8.110 -5.935 1.00 2.34 O -ATOM 940 OE2 GLU A 57 12.378 8.612 -7.462 1.00 2.41 O -ATOM 0 HA GLU A 57 11.285 4.368 -5.306 1.00 0.65 H new -ATOM 0 HB2 GLU A 57 12.956 6.466 -4.403 1.00 0.80 H new -ATOM 0 HB3 GLU A 57 13.521 5.467 -5.460 1.00 0.80 H new -ATOM 0 HG2 GLU A 57 11.896 6.075 -7.016 1.00 1.16 H new -ATOM 0 HG3 GLU A 57 11.096 6.877 -5.945 1.00 1.16 H new -ATOM 947 N GLN A 58 12.961 3.924 -2.638 1.00 0.58 N -ATOM 948 CA GLN A 58 13.786 2.942 -1.899 1.00 0.60 C -ATOM 949 C GLN A 58 12.982 1.655 -1.731 1.00 0.53 C -ATOM 950 O GLN A 58 13.524 0.569 -1.730 1.00 0.56 O -ATOM 951 CB GLN A 58 14.158 3.516 -0.530 1.00 0.69 C -ATOM 952 CG GLN A 58 15.064 4.735 -0.723 1.00 0.94 C -ATOM 953 CD GLN A 58 16.526 4.322 -0.542 1.00 1.56 C -ATOM 954 OE1 GLN A 58 16.810 3.268 -0.008 1.00 2.34 O -ATOM 955 NE2 GLN A 58 17.472 5.114 -0.966 1.00 1.94 N -ATOM 0 H GLN A 58 12.728 4.618 -2.186 1.00 0.58 H new -ATOM 0 HA GLN A 58 14.601 2.752 -2.389 1.00 0.60 H new -ATOM 0 HB2 GLN A 58 13.357 3.769 -0.045 1.00 0.69 H new -ATOM 0 HB3 GLN A 58 14.612 2.844 0.002 1.00 0.69 H new -ATOM 0 HG2 GLN A 58 14.932 5.111 -1.607 1.00 0.94 H new -ATOM 0 HG3 GLN A 58 14.832 5.426 -0.083 1.00 0.94 H new -ATOM 0 HE21 GLN A 58 17.271 5.860 -1.344 1.00 1.94 H new -ATOM 0 HE22 GLN A 58 18.297 4.890 -0.868 1.00 1.94 H new -ATOM 964 N SER A 59 11.685 1.773 -1.611 1.00 0.52 N -ATOM 965 CA SER A 59 10.829 0.560 -1.473 1.00 0.52 C -ATOM 966 C SER A 59 10.318 0.172 -2.859 1.00 0.44 C -ATOM 967 O SER A 59 9.371 -0.576 -3.002 1.00 0.48 O -ATOM 968 CB SER A 59 9.639 0.859 -0.562 1.00 0.65 C -ATOM 969 OG SER A 59 9.861 0.266 0.709 1.00 1.39 O -ATOM 0 H SER A 59 11.261 2.521 -1.604 1.00 0.52 H new -ATOM 0 HA SER A 59 11.346 -0.164 -1.086 1.00 0.52 H new -ATOM 0 HB2 SER A 59 9.523 1.817 -0.468 1.00 0.65 H new -ATOM 0 HB3 SER A 59 8.823 0.512 -0.954 1.00 0.65 H new -ATOM 0 HG SER A 59 10.644 -0.037 0.744 1.00 1.39 H new -ATOM 975 N LYS A 60 10.954 0.675 -3.881 1.00 0.41 N -ATOM 976 CA LYS A 60 10.532 0.342 -5.266 1.00 0.42 C -ATOM 977 C LYS A 60 11.614 -0.520 -5.922 1.00 0.44 C -ATOM 978 O LYS A 60 11.326 -1.436 -6.666 1.00 0.55 O -ATOM 979 CB LYS A 60 10.356 1.636 -6.062 1.00 0.51 C -ATOM 980 CG LYS A 60 9.518 1.361 -7.311 1.00 1.03 C -ATOM 981 CD LYS A 60 9.317 2.665 -8.084 1.00 1.61 C -ATOM 982 CE LYS A 60 9.529 2.412 -9.575 1.00 2.36 C -ATOM 983 NZ LYS A 60 10.507 3.397 -10.112 1.00 3.11 N -ATOM 0 H LYS A 60 11.627 1.207 -3.824 1.00 0.41 H new -ATOM 0 HA LYS A 60 9.693 -0.144 -5.250 1.00 0.42 H new -ATOM 0 HB2 LYS A 60 9.923 2.308 -5.513 1.00 0.51 H new -ATOM 0 HB3 LYS A 60 11.222 1.991 -6.315 1.00 0.51 H new -ATOM 0 HG2 LYS A 60 9.961 0.705 -7.872 1.00 1.03 H new -ATOM 0 HG3 LYS A 60 8.659 0.986 -7.061 1.00 1.03 H new -ATOM 0 HD2 LYS A 60 8.424 3.010 -7.929 1.00 1.61 H new -ATOM 0 HD3 LYS A 60 9.940 3.338 -7.769 1.00 1.61 H new -ATOM 0 HE2 LYS A 60 9.854 1.509 -9.717 1.00 2.36 H new -ATOM 0 HE3 LYS A 60 8.686 2.488 -10.049 1.00 2.36 H new -ATOM 0 HZ1 LYS A 60 10.631 3.250 -10.981 1.00 3.11 H new -ATOM 0 HZ2 LYS A 60 10.194 4.222 -9.993 1.00 3.11 H new -ATOM 0 HZ3 LYS A 60 11.282 3.310 -9.684 1.00 3.11 H new -ATOM 997 N GLN A 61 12.860 -0.228 -5.655 1.00 0.51 N -ATOM 998 CA GLN A 61 13.963 -1.020 -6.264 1.00 0.62 C -ATOM 999 C GLN A 61 14.010 -2.425 -5.651 1.00 0.60 C -ATOM 1000 O GLN A 61 13.841 -3.416 -6.332 1.00 0.66 O -ATOM 1001 CB GLN A 61 15.297 -0.315 -6.006 1.00 0.73 C -ATOM 1002 CG GLN A 61 15.326 1.021 -6.751 1.00 1.14 C -ATOM 1003 CD GLN A 61 16.704 1.221 -7.385 1.00 1.66 C -ATOM 1004 OE1 GLN A 61 17.499 0.303 -7.440 1.00 2.16 O -ATOM 1005 NE2 GLN A 61 17.024 2.390 -7.868 1.00 2.39 N -ATOM 0 H GLN A 61 13.113 0.409 -5.136 1.00 0.51 H new -ATOM 0 HA GLN A 61 13.806 -1.095 -7.218 1.00 0.62 H new -ATOM 0 HB2 GLN A 61 15.416 -0.168 -5.055 1.00 0.73 H new -ATOM 0 HB3 GLN A 61 16.032 -0.876 -6.301 1.00 0.73 H new -ATOM 0 HG2 GLN A 61 14.639 1.036 -7.436 1.00 1.14 H new -ATOM 0 HG3 GLN A 61 15.132 1.748 -6.139 1.00 1.14 H new -ATOM 0 HE21 GLN A 61 16.462 3.040 -7.829 1.00 2.39 H new -ATOM 0 HE22 GLN A 61 17.797 2.511 -8.225 1.00 2.39 H new -ATOM 1014 N LEU A 62 14.264 -2.497 -4.372 1.00 0.64 N -ATOM 1015 CA LEU A 62 14.358 -3.820 -3.661 1.00 0.71 C -ATOM 1016 C LEU A 62 13.391 -4.833 -4.276 1.00 0.67 C -ATOM 1017 O LEU A 62 13.653 -6.019 -4.302 1.00 0.94 O -ATOM 1018 CB LEU A 62 13.995 -3.678 -2.170 1.00 0.78 C -ATOM 1019 CG LEU A 62 13.609 -2.241 -1.817 1.00 0.78 C -ATOM 1020 CD1 LEU A 62 12.330 -1.844 -2.561 1.00 0.66 C -ATOM 1021 CD2 LEU A 62 13.367 -2.146 -0.310 1.00 0.94 C -ATOM 0 H LEU A 62 14.390 -1.812 -3.868 1.00 0.64 H new -ATOM 0 HA LEU A 62 15.274 -4.124 -3.753 1.00 0.71 H new -ATOM 0 HB2 LEU A 62 13.259 -4.273 -1.958 1.00 0.78 H new -ATOM 0 HB3 LEU A 62 14.749 -3.954 -1.625 1.00 0.78 H new -ATOM 0 HG LEU A 62 14.326 -1.642 -2.077 1.00 0.78 H new -ATOM 0 HD11 LEU A 62 12.092 -0.932 -2.332 1.00 0.66 H new -ATOM 0 HD12 LEU A 62 12.478 -1.908 -3.517 1.00 0.66 H new -ATOM 0 HD13 LEU A 62 11.609 -2.440 -2.305 1.00 0.66 H new -ATOM 0 HD21 LEU A 62 13.122 -1.237 -0.078 1.00 0.94 H new -ATOM 0 HD22 LEU A 62 12.649 -2.748 -0.059 1.00 0.94 H new -ATOM 0 HD23 LEU A 62 14.176 -2.393 0.164 1.00 0.94 H new -ATOM 1047 N GLU A 64 11.921 -4.721 -7.629 1.00 0.95 N -ATOM 1048 CA GLU A 64 11.731 -4.227 -9.035 1.00 1.21 C -ATOM 1049 C GLU A 64 10.247 -4.117 -9.389 1.00 1.18 C -ATOM 1050 O GLU A 64 9.570 -5.108 -9.578 1.00 1.53 O -ATOM 1051 CB GLU A 64 12.403 -5.214 -9.993 1.00 1.55 C -ATOM 1052 CG GLU A 64 12.903 -4.472 -11.231 1.00 1.91 C -ATOM 1053 CD GLU A 64 14.052 -5.257 -11.865 1.00 2.44 C -ATOM 1054 OE1 GLU A 64 14.291 -6.373 -11.432 1.00 3.09 O -ATOM 1055 OE2 GLU A 64 14.675 -4.730 -12.771 1.00 2.79 O -ATOM 0 HA GLU A 64 12.127 -3.345 -9.112 1.00 1.21 H new -ATOM 0 HB2 GLU A 64 13.144 -5.656 -9.549 1.00 1.55 H new -ATOM 0 HB3 GLU A 64 11.774 -5.906 -10.252 1.00 1.55 H new -ATOM 0 HG2 GLU A 64 12.181 -4.364 -11.869 1.00 1.91 H new -ATOM 0 HG3 GLU A 64 13.202 -3.582 -10.988 1.00 1.91 H new -ATOM 1062 N ASN A 65 9.732 -2.920 -9.470 1.00 1.70 N -ATOM 1063 CA ASN A 65 8.289 -2.761 -9.802 1.00 1.68 C -ATOM 1064 C ASN A 65 7.456 -3.157 -8.582 1.00 0.85 C -ATOM 1065 O ASN A 65 6.375 -3.697 -8.706 1.00 1.09 O -ATOM 1066 CB ASN A 65 7.944 -3.685 -10.974 1.00 2.27 C -ATOM 1067 CG ASN A 65 6.828 -3.063 -11.814 1.00 2.89 C -ATOM 1068 OD1 ASN A 65 6.854 -1.884 -12.103 1.00 3.24 O -ATOM 1069 ND2 ASN A 65 5.844 -3.815 -12.224 1.00 3.66 N -ATOM 0 H ASN A 65 10.165 -2.187 -9.345 1.00 1.70 H new -ATOM 0 HA ASN A 65 8.100 -1.841 -10.045 1.00 1.68 H new -ATOM 0 HB2 ASN A 65 8.730 -3.832 -11.523 1.00 2.27 H new -ATOM 0 HB3 ASN A 65 7.665 -4.552 -10.641 1.00 2.27 H new -ATOM 0 HD21 ASN A 65 5.213 -3.476 -12.700 1.00 3.66 H new -ATOM 0 HD22 ASN A 65 5.827 -4.650 -12.019 1.00 3.66 H new -ATOM 1076 N GLY A 66 7.968 -2.928 -7.401 1.00 0.56 N -ATOM 1077 CA GLY A 66 7.225 -3.330 -6.177 1.00 1.20 C -ATOM 1078 C GLY A 66 6.279 -2.227 -5.680 1.00 0.91 C -ATOM 1079 O GLY A 66 5.073 -2.381 -5.677 1.00 1.26 O -ATOM 0 H GLY A 66 8.728 -2.550 -7.260 1.00 0.56 H new -ATOM 0 HA2 GLY A 66 6.713 -4.133 -6.361 1.00 1.20 H new -ATOM 0 HA3 GLY A 66 7.857 -3.551 -5.475 1.00 1.20 H new -ATOM 1083 N ALA A 67 6.826 -1.155 -5.185 1.00 0.39 N -ATOM 1084 CA ALA A 67 5.996 -0.071 -4.590 1.00 0.46 C -ATOM 1085 C ALA A 67 5.313 0.846 -5.615 1.00 0.34 C -ATOM 1086 O ALA A 67 4.352 1.513 -5.286 1.00 0.53 O -ATOM 1087 CB ALA A 67 6.909 0.777 -3.713 1.00 0.64 C -ATOM 0 H ALA A 67 7.673 -1.008 -5.170 1.00 0.39 H new -ATOM 0 HA ALA A 67 5.280 -0.499 -4.096 1.00 0.46 H new -ATOM 0 HB1 ALA A 67 6.396 1.494 -3.310 1.00 0.64 H new -ATOM 0 HB2 ALA A 67 7.293 0.223 -3.015 1.00 0.64 H new -ATOM 0 HB3 ALA A 67 7.620 1.154 -4.255 1.00 0.64 H new -ATOM 1093 N GLU A 68 5.778 0.935 -6.823 1.00 0.27 N -ATOM 1094 CA GLU A 68 5.129 1.851 -7.769 1.00 0.38 C -ATOM 1095 C GLU A 68 3.751 1.292 -8.176 1.00 0.39 C -ATOM 1096 O GLU A 68 2.884 2.021 -8.617 1.00 0.49 O -ATOM 1097 CB GLU A 68 6.069 2.020 -8.971 1.00 0.51 C -ATOM 1098 CG GLU A 68 5.274 2.020 -10.258 1.00 1.38 C -ATOM 1099 CD GLU A 68 6.148 2.521 -11.410 1.00 1.57 C -ATOM 1100 OE1 GLU A 68 6.989 3.370 -11.165 1.00 1.83 O -ATOM 1101 OE2 GLU A 68 5.961 2.047 -12.518 1.00 2.27 O -ATOM 0 H GLU A 68 6.450 0.495 -7.131 1.00 0.27 H new -ATOM 0 HA GLU A 68 4.970 2.721 -7.370 1.00 0.38 H new -ATOM 0 HB2 GLU A 68 6.564 2.850 -8.889 1.00 0.51 H new -ATOM 0 HB3 GLU A 68 6.720 1.301 -8.985 1.00 0.51 H new -ATOM 0 HG2 GLU A 68 4.954 1.125 -10.450 1.00 1.38 H new -ATOM 0 HG3 GLU A 68 4.492 2.587 -10.165 1.00 1.38 H new -ATOM 1108 N SER A 69 3.544 0.011 -8.034 1.00 0.39 N -ATOM 1109 CA SER A 69 2.227 -0.585 -8.417 1.00 0.47 C -ATOM 1110 C SER A 69 1.196 -0.382 -7.297 1.00 0.37 C -ATOM 1111 O SER A 69 0.120 0.157 -7.510 1.00 0.35 O -ATOM 1112 CB SER A 69 2.405 -2.082 -8.669 1.00 0.58 C -ATOM 1113 OG SER A 69 2.127 -2.366 -10.033 1.00 0.90 O -ATOM 0 H SER A 69 4.122 -0.547 -7.726 1.00 0.39 H new -ATOM 0 HA SER A 69 1.908 -0.146 -9.221 1.00 0.47 H new -ATOM 0 HB2 SER A 69 3.311 -2.352 -8.450 1.00 0.58 H new -ATOM 0 HB3 SER A 69 1.811 -2.590 -8.095 1.00 0.58 H new -ATOM 0 HG SER A 69 2.586 -3.024 -10.281 1.00 0.90 H new -ATOM 1119 N VAL A 70 1.509 -0.818 -6.106 1.00 0.34 N -ATOM 1120 CA VAL A 70 0.544 -0.662 -4.984 1.00 0.27 C -ATOM 1121 C VAL A 70 0.107 0.793 -4.912 1.00 0.20 C -ATOM 1122 O VAL A 70 -1.057 1.098 -4.748 1.00 0.20 O -ATOM 1123 CB VAL A 70 1.215 -1.063 -3.671 1.00 0.31 C -ATOM 1124 CG1 VAL A 70 0.288 -0.737 -2.499 1.00 0.29 C -ATOM 1125 CG2 VAL A 70 1.504 -2.565 -3.687 1.00 0.41 C -ATOM 0 H VAL A 70 2.251 -1.202 -5.902 1.00 0.34 H new -ATOM 0 HA VAL A 70 -0.228 -1.231 -5.131 1.00 0.27 H new -ATOM 0 HB VAL A 70 2.045 -0.572 -3.571 1.00 0.31 H new -ATOM 0 HG11 VAL A 70 0.716 -0.992 -1.667 1.00 0.29 H new -ATOM 0 HG12 VAL A 70 0.103 0.215 -2.488 1.00 0.29 H new -ATOM 0 HG13 VAL A 70 -0.543 -1.227 -2.598 1.00 0.29 H new -ATOM 0 HG21 VAL A 70 1.930 -2.822 -2.854 1.00 0.41 H new -ATOM 0 HG22 VAL A 70 0.672 -3.054 -3.788 1.00 0.41 H new -ATOM 0 HG23 VAL A 70 2.093 -2.773 -4.429 1.00 0.41 H new -ATOM 1135 N LEU A 71 1.033 1.696 -5.048 1.00 0.24 N -ATOM 1136 CA LEU A 71 0.663 3.134 -5.002 1.00 0.23 C -ATOM 1137 C LEU A 71 -0.340 3.411 -6.113 1.00 0.23 C -ATOM 1138 O LEU A 71 -1.335 4.061 -5.909 1.00 0.23 O -ATOM 1139 CB LEU A 71 1.897 3.996 -5.229 1.00 0.30 C -ATOM 1140 CG LEU A 71 1.476 5.464 -5.305 1.00 0.35 C -ATOM 1141 CD1 LEU A 71 1.177 5.986 -3.899 1.00 0.36 C -ATOM 1142 CD2 LEU A 71 2.605 6.290 -5.924 1.00 0.43 C -ATOM 0 H LEU A 71 1.869 1.533 -5.166 1.00 0.24 H new -ATOM 0 HA LEU A 71 0.281 3.343 -4.135 1.00 0.23 H new -ATOM 0 HB2 LEU A 71 2.532 3.867 -4.507 1.00 0.30 H new -ATOM 0 HB3 LEU A 71 2.342 3.733 -6.050 1.00 0.30 H new -ATOM 0 HG LEU A 71 0.680 5.541 -5.854 1.00 0.35 H new -ATOM 0 HD11 LEU A 71 0.910 6.917 -3.949 1.00 0.36 H new -ATOM 0 HD12 LEU A 71 0.459 5.465 -3.506 1.00 0.36 H new -ATOM 0 HD13 LEU A 71 1.972 5.907 -3.349 1.00 0.36 H new -ATOM 0 HD21 LEU A 71 2.337 7.221 -5.972 1.00 0.43 H new -ATOM 0 HD22 LEU A 71 3.402 6.211 -5.376 1.00 0.43 H new -ATOM 0 HD23 LEU A 71 2.794 5.962 -6.817 1.00 0.43 H new -ATOM 1154 N GLN A 72 -0.083 2.914 -7.289 1.00 0.28 N -ATOM 1155 CA GLN A 72 -1.027 3.138 -8.419 1.00 0.30 C -ATOM 1156 C GLN A 72 -2.417 2.716 -7.977 1.00 0.25 C -ATOM 1157 O GLN A 72 -3.408 3.314 -8.334 1.00 0.25 O -ATOM 1158 CB GLN A 72 -0.583 2.279 -9.617 1.00 0.35 C -ATOM 1159 CG GLN A 72 -1.789 1.868 -10.473 1.00 1.18 C -ATOM 1160 CD GLN A 72 -1.304 1.317 -11.813 1.00 1.42 C -ATOM 1161 OE1 GLN A 72 -1.069 2.064 -12.742 1.00 1.78 O -ATOM 1162 NE2 GLN A 72 -1.144 0.029 -11.955 1.00 1.97 N -ATOM 0 H GLN A 72 0.613 2.447 -7.482 1.00 0.28 H new -ATOM 0 HA GLN A 72 -1.033 4.073 -8.677 1.00 0.30 H new -ATOM 0 HB2 GLN A 72 0.049 2.776 -10.160 1.00 0.35 H new -ATOM 0 HB3 GLN A 72 -0.122 1.487 -9.299 1.00 0.35 H new -ATOM 0 HG2 GLN A 72 -2.313 1.197 -10.008 1.00 1.18 H new -ATOM 0 HG3 GLN A 72 -2.369 2.632 -10.618 1.00 1.18 H new -ATOM 0 HE21 GLN A 72 -1.310 -0.500 -11.298 1.00 1.97 H new -ATOM 0 HE22 GLN A 72 -0.872 -0.290 -12.706 1.00 1.97 H new -ATOM 1171 N VAL A 73 -2.487 1.666 -7.230 1.00 0.23 N -ATOM 1172 CA VAL A 73 -3.797 1.162 -6.774 1.00 0.20 C -ATOM 1173 C VAL A 73 -4.352 2.055 -5.661 1.00 0.16 C -ATOM 1174 O VAL A 73 -5.547 2.201 -5.514 1.00 0.16 O -ATOM 1175 CB VAL A 73 -3.590 -0.254 -6.268 1.00 0.21 C -ATOM 1176 CG1 VAL A 73 -4.840 -0.752 -5.547 1.00 0.20 C -ATOM 1177 CG2 VAL A 73 -3.258 -1.151 -7.468 1.00 0.26 C -ATOM 0 H VAL A 73 -1.808 1.212 -6.961 1.00 0.23 H new -ATOM 0 HA VAL A 73 -4.438 1.170 -7.502 1.00 0.20 H new -ATOM 0 HB VAL A 73 -2.858 -0.276 -5.631 1.00 0.21 H new -ATOM 0 HG11 VAL A 73 -4.692 -1.657 -5.230 1.00 0.20 H new -ATOM 0 HG12 VAL A 73 -5.031 -0.173 -4.793 1.00 0.20 H new -ATOM 0 HG13 VAL A 73 -5.592 -0.743 -6.159 1.00 0.20 H new -ATOM 0 HG21 VAL A 73 -3.122 -2.062 -7.164 1.00 0.26 H new -ATOM 0 HG22 VAL A 73 -3.992 -1.129 -8.102 1.00 0.26 H new -ATOM 0 HG23 VAL A 73 -2.450 -0.830 -7.898 1.00 0.26 H new -ATOM 1207 N ARG A 75 -3.859 5.334 -5.388 1.00 0.19 N -ATOM 1208 CA ARG A 75 -4.271 6.610 -6.018 1.00 0.23 C -ATOM 1209 C ARG A 75 -5.453 6.341 -6.929 1.00 0.24 C -ATOM 1210 O ARG A 75 -6.368 7.124 -7.030 1.00 0.33 O -ATOM 1211 CB ARG A 75 -3.119 7.150 -6.851 1.00 0.26 C -ATOM 1212 CG ARG A 75 -1.995 7.625 -5.930 1.00 0.54 C -ATOM 1213 CD ARG A 75 -1.790 9.130 -6.107 1.00 1.28 C -ATOM 1214 NE ARG A 75 -1.186 9.394 -7.445 1.00 1.38 N -ATOM 1215 CZ ARG A 75 -1.177 10.604 -7.930 1.00 1.76 C -ATOM 0 HA ARG A 75 -4.513 7.255 -5.335 1.00 0.23 H new -ATOM 0 HB2 ARG A 75 -2.790 6.461 -7.449 1.00 0.26 H new -ATOM 0 HB3 ARG A 75 -3.426 7.884 -7.406 1.00 0.26 H new -ATOM 0 HG2 ARG A 75 -2.215 7.425 -5.007 1.00 0.54 H new -ATOM 0 HG3 ARG A 75 -1.174 7.151 -6.135 1.00 0.54 H new -ATOM 0 HD2 ARG A 75 -2.638 9.594 -6.027 1.00 1.28 H new -ATOM 0 HD3 ARG A 75 -1.212 9.472 -5.407 1.00 1.28 H new -ATOM 0 HE ARG A 75 -0.843 8.747 -7.897 1.00 1.38 H new -ATOM 1231 N GLU A 76 -5.429 5.219 -7.581 1.00 0.22 N -ATOM 1232 CA GLU A 76 -6.544 4.838 -8.482 1.00 0.23 C -ATOM 1233 C GLU A 76 -7.787 4.692 -7.616 1.00 0.21 C -ATOM 1234 O GLU A 76 -8.839 5.219 -7.917 1.00 0.23 O -ATOM 1235 CB GLU A 76 -6.206 3.501 -9.129 1.00 0.24 C -ATOM 1236 CG GLU A 76 -5.555 3.723 -10.494 1.00 0.30 C -ATOM 1237 CD GLU A 76 -6.631 4.058 -11.527 1.00 0.89 C -ATOM 1238 OE1 GLU A 76 -7.781 3.734 -11.282 1.00 1.65 O -ATOM 1239 OE2 GLU A 76 -6.286 4.632 -12.547 1.00 1.48 O -ATOM 0 H GLU A 76 -4.790 4.645 -7.535 1.00 0.22 H new -ATOM 0 HA GLU A 76 -6.689 5.500 -9.176 1.00 0.23 H new -ATOM 0 HB2 GLU A 76 -5.606 2.999 -8.555 1.00 0.24 H new -ATOM 0 HB3 GLU A 76 -7.012 2.970 -9.230 1.00 0.24 H new -ATOM 0 HG2 GLU A 76 -4.909 4.445 -10.441 1.00 0.30 H new -ATOM 0 HG3 GLU A 76 -5.070 2.928 -10.765 1.00 0.30 H new -ATOM 1246 N ALA A 77 -7.653 4.005 -6.512 1.00 0.18 N -ATOM 1247 CA ALA A 77 -8.796 3.857 -5.591 1.00 0.17 C -ATOM 1248 C ALA A 77 -9.143 5.259 -5.113 1.00 0.19 C -ATOM 1249 O ALA A 77 -10.294 5.632 -5.003 1.00 0.20 O -ATOM 1250 CB ALA A 77 -8.403 2.975 -4.403 1.00 0.17 C -ATOM 0 H ALA A 77 -6.929 3.614 -6.262 1.00 0.18 H new -ATOM 0 HA ALA A 77 -9.552 3.437 -6.030 1.00 0.17 H new -ATOM 0 HB1 ALA A 77 -9.160 2.883 -3.803 1.00 0.17 H new -ATOM 0 HB2 ALA A 77 -8.137 2.099 -4.724 1.00 0.17 H new -ATOM 0 HB3 ALA A 77 -7.662 3.383 -3.928 1.00 0.17 H new -ATOM 1256 N LYS A 78 -8.133 6.059 -4.876 1.00 0.21 N -ATOM 1257 CA LYS A 78 -8.377 7.464 -4.462 1.00 0.24 C -ATOM 1258 C LYS A 78 -9.200 8.121 -5.560 1.00 0.28 C -ATOM 1259 O LYS A 78 -9.990 9.016 -5.336 1.00 0.32 O -ATOM 1260 CB LYS A 78 -7.038 8.187 -4.372 1.00 0.26 C -ATOM 1261 CG LYS A 78 -7.077 9.218 -3.247 1.00 0.32 C -ATOM 1262 CD LYS A 78 -7.173 10.619 -3.855 1.00 0.70 C -ATOM 1263 CE LYS A 78 -7.216 11.663 -2.738 1.00 0.99 C -ATOM 1264 NZ LYS A 78 -6.353 12.821 -3.109 1.00 1.50 N -ATOM 0 H LYS A 78 -7.305 5.836 -4.941 1.00 0.21 H new -ATOM 0 HA LYS A 78 -8.833 7.500 -3.607 1.00 0.24 H new -ATOM 0 HB2 LYS A 78 -6.327 7.548 -4.211 1.00 0.26 H new -ATOM 0 HB3 LYS A 78 -6.840 8.624 -5.215 1.00 0.26 H new -ATOM 0 HG2 LYS A 78 -7.837 9.052 -2.667 1.00 0.32 H new -ATOM 0 HG3 LYS A 78 -6.280 9.145 -2.698 1.00 0.32 H new -ATOM 0 HD2 LYS A 78 -6.412 10.783 -4.434 1.00 0.70 H new -ATOM 0 HD3 LYS A 78 -7.969 10.689 -4.406 1.00 0.70 H new -ATOM 0 HE2 LYS A 78 -8.128 11.960 -2.594 1.00 0.99 H new -ATOM 0 HE3 LYS A 78 -6.910 11.272 -1.905 1.00 0.99 H new -ATOM 0 HZ1 LYS A 78 -6.377 13.429 -2.460 1.00 1.50 H new -ATOM 0 HZ2 LYS A 78 -5.515 12.543 -3.223 1.00 1.50 H new -ATOM 0 HZ3 LYS A 78 -6.651 13.183 -3.866 1.00 1.50 H new -ATOM 1278 N ALA A 79 -8.984 7.664 -6.756 1.00 0.28 N -ATOM 1279 CA ALA A 79 -9.690 8.204 -7.933 1.00 0.33 C -ATOM 1280 C ALA A 79 -11.110 7.645 -7.972 1.00 0.32 C -ATOM 1281 O ALA A 79 -12.027 8.262 -8.477 1.00 0.38 O -ATOM 1282 CB ALA A 79 -8.920 7.757 -9.173 1.00 0.35 C -ATOM 0 H ALA A 79 -8.429 7.032 -6.935 1.00 0.28 H new -ATOM 0 HA ALA A 79 -9.740 9.172 -7.895 1.00 0.33 H new -ATOM 0 HB1 ALA A 79 -9.360 8.097 -9.968 1.00 0.35 H new -ATOM 0 HB2 ALA A 79 -8.014 8.101 -9.133 1.00 0.35 H new -ATOM 0 HB3 ALA A 79 -8.896 6.788 -9.207 1.00 0.35 H new -ATOM 1288 N GLU A 80 -11.285 6.472 -7.440 1.00 0.28 N -ATOM 1289 CA GLU A 80 -12.620 5.829 -7.425 1.00 0.29 C -ATOM 1290 C GLU A 80 -13.585 6.626 -6.544 1.00 0.37 C -ATOM 1291 O GLU A 80 -14.762 6.332 -6.476 1.00 0.68 O -ATOM 1292 CB GLU A 80 -12.466 4.417 -6.865 1.00 0.32 C -ATOM 1293 CG GLU A 80 -12.076 3.469 -7.995 1.00 0.45 C -ATOM 1294 CD GLU A 80 -13.336 2.876 -8.627 1.00 0.67 C -ATOM 1295 OE1 GLU A 80 -13.927 3.543 -9.460 1.00 1.40 O -ATOM 1296 OE2 GLU A 80 -13.688 1.764 -8.269 1.00 1.30 O -ATOM 0 H GLU A 80 -10.659 6.009 -7.075 1.00 0.28 H new -ATOM 0 HA GLU A 80 -12.979 5.800 -8.326 1.00 0.29 H new -ATOM 0 HB2 GLU A 80 -11.789 4.405 -6.170 1.00 0.32 H new -ATOM 0 HB3 GLU A 80 -13.297 4.127 -6.457 1.00 0.32 H new -ATOM 0 HG2 GLU A 80 -11.561 3.945 -8.665 1.00 0.45 H new -ATOM 0 HG3 GLU A 80 -11.510 2.759 -7.653 1.00 0.45 H new -ATOM 1303 N GLY A 81 -13.098 7.621 -5.858 1.00 0.39 N -ATOM 1304 CA GLY A 81 -13.987 8.421 -4.973 1.00 0.45 C -ATOM 1305 C GLY A 81 -13.572 8.186 -3.522 1.00 0.39 C -ATOM 1306 O GLY A 81 -13.963 8.908 -2.626 1.00 0.45 O -ATOM 0 H GLY A 81 -12.275 7.869 -5.870 1.00 0.39 H new -ATOM 0 HA2 GLY A 81 -13.921 9.363 -5.193 1.00 0.45 H new -ATOM 0 HA3 GLY A 81 -14.913 8.163 -5.104 1.00 0.45 H new -ATOM 1310 N CYS A 82 -12.776 7.179 -3.288 1.00 0.41 N -ATOM 1311 CA CYS A 82 -12.322 6.888 -1.905 1.00 0.38 C -ATOM 1312 C CYS A 82 -11.476 8.057 -1.395 1.00 0.38 C -ATOM 1313 O CYS A 82 -10.977 8.854 -2.164 1.00 0.49 O -ATOM 1314 CB CYS A 82 -11.480 5.614 -1.920 1.00 0.39 C -ATOM 1315 SG CYS A 82 -12.566 4.168 -1.820 1.00 0.63 S -ATOM 0 H CYS A 82 -12.476 6.643 -3.890 1.00 0.41 H new -ATOM 0 HA CYS A 82 -13.088 6.768 -1.322 1.00 0.38 H new -ATOM 0 HB2 CYS A 82 -10.949 5.576 -2.731 1.00 0.39 H new -ATOM 0 HB3 CYS A 82 -10.860 5.616 -1.174 1.00 0.39 H new -ATOM 0 HG CYS A 82 -12.314 3.546 -0.825 1.00 0.63 H new -ATOM 1321 N ASP A 83 -11.316 8.173 -0.105 1.00 0.32 N -ATOM 1322 CA ASP A 83 -10.510 9.298 0.444 1.00 0.37 C -ATOM 1323 C ASP A 83 -9.188 8.769 1.009 1.00 0.36 C -ATOM 1324 O ASP A 83 -8.935 8.844 2.195 1.00 0.57 O -ATOM 1325 CB ASP A 83 -11.305 9.984 1.553 1.00 0.42 C -ATOM 1326 CG ASP A 83 -10.709 11.364 1.834 1.00 0.53 C -ATOM 1327 OD1 ASP A 83 -9.782 11.437 2.624 1.00 1.11 O -ATOM 1328 OD2 ASP A 83 -11.191 12.324 1.255 1.00 1.30 O -ATOM 0 H ASP A 83 -11.647 7.638 0.482 1.00 0.32 H new -ATOM 0 HA ASP A 83 -10.316 9.933 -0.263 1.00 0.37 H new -ATOM 0 HB2 ASP A 83 -12.235 10.071 1.291 1.00 0.42 H new -ATOM 0 HB3 ASP A 83 -11.287 9.444 2.358 1.00 0.42 H new -ATOM 1333 N ILE A 84 -8.339 8.244 0.168 1.00 0.33 N -ATOM 1334 CA ILE A 84 -7.028 7.720 0.652 1.00 0.31 C -ATOM 1335 C ILE A 84 -5.965 8.818 0.503 1.00 0.34 C -ATOM 1336 O ILE A 84 -5.289 8.905 -0.503 1.00 0.67 O -ATOM 1337 CB ILE A 84 -6.622 6.513 -0.191 1.00 0.30 C -ATOM 1338 CG1 ILE A 84 -7.546 5.345 0.117 1.00 0.50 C -ATOM 1339 CG2 ILE A 84 -5.182 6.114 0.131 1.00 0.28 C -ATOM 1340 CD1 ILE A 84 -8.049 4.762 -1.198 1.00 0.34 C -ATOM 0 H ILE A 84 -8.472 8.169 -0.678 1.00 0.33 H new -ATOM 0 HA ILE A 84 -7.104 7.456 1.582 1.00 0.31 H new -ATOM 0 HB ILE A 84 -6.689 6.745 -1.130 1.00 0.30 H new -ATOM 0 HG12 ILE A 84 -7.074 4.668 0.627 1.00 0.50 H new -ATOM 0 HG13 ILE A 84 -8.292 5.641 0.661 1.00 0.50 H new -ATOM 0 HG21 ILE A 84 -4.930 5.347 -0.407 1.00 0.28 H new -ATOM 0 HG22 ILE A 84 -4.589 6.856 -0.066 1.00 0.28 H new -ATOM 0 HG23 ILE A 84 -5.112 5.885 1.071 1.00 0.28 H new -ATOM 0 HD11 ILE A 84 -8.640 4.015 -1.016 1.00 0.34 H new -ATOM 0 HD12 ILE A 84 -8.532 5.444 -1.691 1.00 0.34 H new -ATOM 0 HD13 ILE A 84 -7.295 4.456 -1.726 1.00 0.34 H new -ATOM 1366 N ILE A 86 -3.051 10.211 -0.200 1.00 0.41 N -ATOM 1367 CA ILE A 86 -1.727 9.654 -0.602 1.00 0.40 C -ATOM 1368 C ILE A 86 -0.610 10.583 -0.118 1.00 0.44 C -ATOM 1369 O ILE A 86 -0.489 11.706 -0.564 1.00 0.59 O -ATOM 1370 CB ILE A 86 -1.665 9.540 -2.126 1.00 0.38 C -ATOM 1371 CG1 ILE A 86 -2.821 8.668 -2.620 1.00 0.74 C -ATOM 1372 CG2 ILE A 86 -0.331 8.915 -2.540 1.00 0.93 C -ATOM 1373 CD1 ILE A 86 -2.613 7.223 -2.166 1.00 0.32 C -ATOM 0 HA ILE A 86 -1.613 8.777 -0.204 1.00 0.40 H new -ATOM 0 HB ILE A 86 -1.739 10.423 -2.520 1.00 0.38 H new -ATOM 0 HG12 ILE A 86 -3.662 9.006 -2.275 1.00 0.74 H new -ATOM 0 HG13 ILE A 86 -2.875 8.707 -3.588 1.00 0.74 H new -ATOM 0 HG21 ILE A 86 -0.293 8.843 -3.507 1.00 0.93 H new -ATOM 0 HG22 ILE A 86 0.399 9.473 -2.229 1.00 0.93 H new -ATOM 0 HG23 ILE A 86 -0.252 8.032 -2.147 1.00 0.93 H new -ATOM 0 HD11 ILE A 86 -3.349 6.675 -2.482 1.00 0.32 H new -ATOM 0 HD12 ILE A 86 -1.780 6.886 -2.530 1.00 0.32 H new -ATOM 0 HD13 ILE A 86 -2.579 7.190 -1.197 1.00 0.32 H new -ATOM 1385 N ILE A 87 0.212 10.123 0.786 1.00 0.39 N -ATOM 1386 CA ILE A 87 1.322 10.982 1.287 1.00 0.44 C -ATOM 1387 C ILE A 87 2.659 10.368 0.860 1.00 0.44 C -ATOM 1388 O ILE A 87 3.132 9.413 1.442 1.00 0.55 O -ATOM 1389 CB ILE A 87 1.247 11.073 2.813 1.00 0.46 C -ATOM 1390 CG1 ILE A 87 0.091 11.995 3.208 1.00 0.57 C -ATOM 1391 CG2 ILE A 87 2.556 11.640 3.362 1.00 0.55 C -ATOM 1392 CD1 ILE A 87 -0.237 11.800 4.689 1.00 0.61 C -ATOM 0 H ILE A 87 0.171 9.337 1.134 1.00 0.39 H new -ATOM 0 HA ILE A 87 1.245 11.875 0.915 1.00 0.44 H new -ATOM 0 HB ILE A 87 1.102 10.187 3.181 1.00 0.46 H new -ATOM 0 HG12 ILE A 87 0.330 12.920 3.039 1.00 0.57 H new -ATOM 0 HG13 ILE A 87 -0.690 11.801 2.666 1.00 0.57 H new -ATOM 0 HG21 ILE A 87 2.504 11.696 4.329 1.00 0.55 H new -ATOM 0 HG22 ILE A 87 3.291 11.059 3.111 1.00 0.55 H new -ATOM 0 HG23 ILE A 87 2.705 12.525 2.995 1.00 0.55 H new -ATOM 0 HD11 ILE A 87 -0.970 12.385 4.938 1.00 0.61 H new -ATOM 0 HD12 ILE A 87 -0.493 10.877 4.845 1.00 0.61 H new -ATOM 0 HD13 ILE A 87 0.543 12.014 5.224 1.00 0.61 H new -ATOM 1404 N LEU A 88 3.259 10.902 -0.170 1.00 0.50 N -ATOM 1405 CA LEU A 88 4.552 10.348 -0.662 1.00 0.52 C -ATOM 1406 C LEU A 88 5.728 11.146 -0.093 1.00 0.56 C -ATOM 1407 O LEU A 88 5.984 12.263 -0.495 1.00 0.80 O -ATOM 1408 CB LEU A 88 4.558 10.413 -2.173 1.00 0.59 C -ATOM 1409 CG LEU A 88 3.653 9.297 -2.669 1.00 0.82 C -ATOM 1410 CD1 LEU A 88 2.691 9.851 -3.697 1.00 0.94 C -ATOM 1411 CD2 LEU A 88 4.496 8.193 -3.286 1.00 1.57 C -ATOM 0 H LEU A 88 2.962 11.577 -0.612 1.00 0.50 H new -ATOM 0 HA LEU A 88 4.646 9.428 -0.370 1.00 0.52 H new -ATOM 0 HB2 LEU A 88 4.239 11.276 -2.481 1.00 0.59 H new -ATOM 0 HB3 LEU A 88 5.458 10.304 -2.518 1.00 0.59 H new -ATOM 0 HG LEU A 88 3.149 8.931 -1.925 1.00 0.82 H new -ATOM 0 HD11 LEU A 88 2.112 9.140 -4.015 1.00 0.94 H new -ATOM 0 HD12 LEU A 88 2.153 10.550 -3.293 1.00 0.94 H new -ATOM 0 HD13 LEU A 88 3.190 10.219 -4.443 1.00 0.94 H new -ATOM 0 HD21 LEU A 88 3.917 7.482 -3.602 1.00 1.57 H new -ATOM 0 HD22 LEU A 88 5.004 8.551 -4.031 1.00 1.57 H new -ATOM 0 HD23 LEU A 88 5.106 7.841 -2.619 1.00 1.57 H new -ATOM 1423 N SER A 89 6.445 10.581 0.841 1.00 0.55 N -ATOM 1424 CA SER A 89 7.604 11.308 1.435 1.00 0.62 C -ATOM 1425 C SER A 89 8.908 10.659 0.968 1.00 0.85 C -ATOM 1426 O SER A 89 8.935 9.445 0.852 1.00 1.41 O -ATOM 1427 CB SER A 89 7.520 11.241 2.961 1.00 0.87 C -ATOM 1428 OG SER A 89 7.246 12.538 3.473 1.00 1.64 O -ATOM 1429 OXT SER A 89 9.859 11.388 0.735 1.00 1.52 O -ATOM 0 H SER A 89 6.305 9.794 1.159 1.00 0.55 H new -ATOM 0 HA SER A 89 7.584 12.235 1.150 1.00 0.62 H new -ATOM 0 HB2 SER A 89 6.824 10.622 3.230 1.00 0.87 H new -ATOM 0 HB3 SER A 89 8.354 10.907 3.327 1.00 0.87 H new -ATOM 0 HG SER A 89 7.198 12.504 4.311 1.00 1.64 H new -TER 1435 SER A 89 -END diff --git a/data/1bta_without_H.pdb b/data/1bta_without_H.pdb deleted file mode 100644 index 51ee5cf..0000000 --- a/data/1bta_without_H.pdb +++ /dev/null @@ -1,866 +0,0 @@ -HEADER RIBONUCLEASE INHIBITOR 09-MAY-94 1BTA -TITLE THREE-DIMENSIONAL SOLUTION STRUCTURE AND 13C ASSIGNMENTS OF -TITLE 2 BARSTAR USING NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY -COMPND MOL_ID: 1; -COMPND 2 MOLECULE: BARSTAR; -COMPND 3 CHAIN: A; -COMPND 4 ENGINEERED: YES -SOURCE MOL_ID: 1; -SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; -SOURCE 3 ORGANISM_TAXID: 1390 -KEYWDS RIBONUCLEASE INHIBITOR -EXPDTA SOLUTION NMR -AUTHOR M.J.LUBIENSKI,M.BYCROFT,S.M.V.FREUND,A.R.FERSHT -REVDAT 2 24-FEB-09 1BTA 1 VERSN -REVDAT 1 31-JUL-94 1BTA 0 -JRNL AUTH M.J.LUBIENSKI,M.BYCROFT,S.M.FREUND,A.R.FERSHT -JRNL TITL THREE-DIMENSIONAL SOLUTION STRUCTURE AND 13C -JRNL TITL 2 ASSIGNMENTS OF BARSTAR USING NUCLEAR MAGNETIC -JRNL TITL 3 RESONANCE SPECTROSCOPY. -JRNL REF BIOCHEMISTRY V. 33 8866 1994 -JRNL REFN ISSN 0006-2960 -JRNL PMID 8043574 -JRNL DOI 10.1021/BI00196A003 -REMARK 1 -REMARK 1 REFERENCE 1 -REMARK 1 AUTH R.W.HARTLEY -REMARK 1 TITL BARNASE AND BARSTAR: TWO SMALL PROTEINS TO FOLD -REMARK 1 TITL 2 AND FIT TOGETHER -REMARK 1 REF TRENDS BIOCHEM.SCI. V. 14 450 1989 -REMARK 1 REFN ISSN 0968-0004 -REMARK 2 -REMARK 2 RESOLUTION. NOT APPLICABLE. -REMARK 3 -REMARK 3 REFINEMENT. -REMARK 3 PROGRAM : X-PLOR -REMARK 3 AUTHORS : BRUNGER -REMARK 3 -REMARK 3 OTHER REFINEMENT REMARKS: NULL -REMARK 4 -REMARK 4 1BTA COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 -REMARK 100 -REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. -REMARK 210 -REMARK 210 EXPERIMENTAL DETAILS -REMARK 210 EXPERIMENT TYPE : NMR -REMARK 210 TEMPERATURE (KELVIN) : NULL -REMARK 210 PH : NULL -REMARK 210 IONIC STRENGTH : NULL -REMARK 210 PRESSURE : NULL -REMARK 210 SAMPLE CONTENTS : NULL -REMARK 210 -REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL -REMARK 210 SPECTROMETER FIELD STRENGTH : NULL -REMARK 210 SPECTROMETER MODEL : NULL -REMARK 210 SPECTROMETER MANUFACTURER : NULL -REMARK 210 -REMARK 210 STRUCTURE DETERMINATION. -REMARK 210 SOFTWARE USED : NULL -REMARK 210 METHOD USED : NULL -REMARK 210 -REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL -REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 -REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL -REMARK 210 -REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL -REMARK 210 -REMARK 210 REMARK: NULL -REMARK 215 -REMARK 215 NMR STUDY -REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION -REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT -REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON -REMARK 215 THESE RECORDS ARE MEANINGLESS. -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: TORSION ANGLES -REMARK 500 -REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: -REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; -REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 STANDARD TABLE: -REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) -REMARK 500 -REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- -REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 -REMARK 500 -REMARK 500 M RES CSSEQI PSI PHI -REMARK 500 PRO A 27 -179.66 -57.36 -REMARK 500 TYR A 30 105.85 -38.41 -REMARK 500 GLU A 32 3.60 50.07 -REMARK 500 TRP A 44 -66.63 177.13 -REMARK 500 LEU A 62 -32.03 -33.51 -REMARK 500 GLU A 64 106.99 -12.37 -REMARK 500 ASN A 65 32.13 73.69 -REMARK 500 ASP A 83 65.33 -109.29 -REMARK 500 THR A 85 98.90 -52.92 -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: PLANAR GROUPS -REMARK 500 -REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL -REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE -REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN -REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS -REMARK 500 AN RMSD GREATER THAN THIS VALUE -REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; -REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 M RES CSSEQI RMS TYPE -REMARK 500 ARG A 11 0.17 SIDE_CHAIN -REMARK 500 ARG A 54 0.31 SIDE_CHAIN -REMARK 500 ARG A 75 0.11 SIDE_CHAIN -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 900 -REMARK 900 RELATED ENTRIES -REMARK 900 RELATED ID: 1BTB RELATED DB: PDB -DBREF 1BTA A 1 89 UNP P11540 BARS_BACAM 1 89 -SEQRES 1 A 89 LYS LYS ALA VAL ILE ASN GLY GLU GLN ILE ARG SER ILE -SEQRES 2 A 89 SER ASP LEU HIS GLN THR LEU LYS LYS GLU LEU ALA LEU -SEQRES 3 A 89 PRO GLU TYR TYR GLY GLU ASN LEU ASP ALA LEU TRP ASP -SEQRES 4 A 89 CYS LEU THR GLY TRP VAL GLU TYR PRO LEU VAL LEU GLU -SEQRES 5 A 89 TRP ARG GLN PHE GLU GLN SER LYS GLN LEU THR GLU ASN -SEQRES 6 A 89 GLY ALA GLU SER VAL LEU GLN VAL PHE ARG GLU ALA LYS -SEQRES 7 A 89 ALA GLU GLY CYS ASP ILE THR ILE ILE LEU SER -HELIX 1 H1 SER A 14 ALA A 25 1 12 -HELIX 2 H2 ASN A 33 GLY A 43 1 11 -HELIX 3 H3 PHE A 56 THR A 63 1 8 -HELIX 4 H4 GLU A 68 GLY A 81 1 14 -SHEET 1 SH1 3 LYS A 1 ASN A 6 0 -SHEET 2 SH1 3 LEU A 49 ARG A 54 1 -SHEET 3 SH1 3 ASP A 83 SER A 89 1 -CISPEP 1 TYR A 47 PRO A 48 0 0.92 -CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 -ORIGX1 1.000000 0.000000 0.000000 0.00000 -ORIGX2 0.000000 1.000000 0.000000 0.00000 -ORIGX3 0.000000 0.000000 1.000000 0.00000 -SCALE1 1.000000 0.000000 0.000000 0.00000 -SCALE2 0.000000 1.000000 0.000000 0.00000 -SCALE3 0.000000 0.000000 1.000000 0.00000 -ATOM 1 N LYS A 1 -8.655 5.770 8.371 1.00 1.40 N -ATOM 2 CA LYS A 1 -7.542 5.187 9.163 1.00 0.52 C -ATOM 3 C LYS A 1 -6.210 5.619 8.561 1.00 0.39 C -ATOM 4 O LYS A 1 -6.156 6.468 7.693 1.00 0.33 O -ATOM 5 CB LYS A 1 -7.641 3.666 9.159 1.00 1.53 C -ATOM 6 CG LYS A 1 -7.750 3.179 10.602 1.00 2.38 C -ATOM 7 CD LYS A 1 -9.158 3.466 11.126 1.00 3.11 C -ATOM 8 CE LYS A 1 -9.145 4.744 11.965 1.00 3.58 C -ATOM 9 NZ LYS A 1 -9.497 4.416 13.375 1.00 4.21 N -ATOM 25 N LYS A 2 -5.128 5.066 9.028 1.00 0.51 N -ATOM 26 CA LYS A 2 -3.813 5.485 8.490 1.00 0.44 C -ATOM 27 C LYS A 2 -2.931 4.277 8.172 1.00 0.41 C -ATOM 28 O LYS A 2 -3.040 3.218 8.757 1.00 0.58 O -ATOM 29 CB LYS A 2 -3.138 6.383 9.534 1.00 0.63 C -ATOM 30 CG LYS A 2 -1.624 6.134 9.604 1.00 1.04 C -ATOM 31 CD LYS A 2 -0.967 7.224 10.453 1.00 0.93 C -ATOM 32 CE LYS A 2 0.116 7.929 9.634 1.00 0.63 C -ATOM 33 NZ LYS A 2 1.057 8.630 10.551 1.00 1.43 N -ATOM 47 N ALA A 3 -2.040 4.474 7.250 1.00 0.27 N -ATOM 48 CA ALA A 3 -1.086 3.403 6.848 1.00 0.30 C -ATOM 49 C ALA A 3 0.316 4.013 6.751 1.00 0.30 C -ATOM 50 O ALA A 3 0.469 5.207 6.586 1.00 0.54 O -ATOM 51 CB ALA A 3 -1.491 2.834 5.486 1.00 0.34 C -ATOM 57 N VAL A 4 1.342 3.214 6.860 1.00 0.30 N -ATOM 58 CA VAL A 4 2.725 3.769 6.780 1.00 0.27 C -ATOM 59 C VAL A 4 3.643 2.773 6.074 1.00 0.26 C -ATOM 60 O VAL A 4 3.842 1.667 6.535 1.00 0.33 O -ATOM 61 CB VAL A 4 3.250 4.021 8.194 1.00 0.30 C -ATOM 62 CG1 VAL A 4 4.617 4.709 8.122 1.00 0.35 C -ATOM 63 CG2 VAL A 4 2.262 4.915 8.946 1.00 0.35 C -ATOM 73 N ILE A 5 4.210 3.153 4.961 1.00 0.23 N -ATOM 74 CA ILE A 5 5.117 2.213 4.245 1.00 0.23 C -ATOM 75 C ILE A 5 6.570 2.567 4.552 1.00 0.25 C -ATOM 76 O ILE A 5 7.176 3.388 3.893 1.00 0.27 O -ATOM 77 CB ILE A 5 4.879 2.300 2.742 1.00 0.23 C -ATOM 78 CG1 ILE A 5 3.360 2.231 2.478 1.00 0.23 C -ATOM 79 CG2 ILE A 5 5.620 1.142 2.061 1.00 0.24 C -ATOM 80 CD1 ILE A 5 3.034 1.246 1.346 1.00 0.22 C -ATOM 92 N ASN A 6 7.134 1.947 5.547 1.00 0.27 N -ATOM 93 CA ASN A 6 8.545 2.232 5.905 1.00 0.31 C -ATOM 94 C ASN A 6 9.466 1.399 5.009 1.00 0.31 C -ATOM 95 O ASN A 6 9.611 0.207 5.189 1.00 0.35 O -ATOM 96 CB ASN A 6 8.759 1.859 7.370 1.00 0.37 C -ATOM 97 CG ASN A 6 8.067 2.890 8.264 1.00 0.65 C -ATOM 98 OD1 ASN A 6 7.534 3.869 7.782 1.00 1.48 O -ATOM 99 ND2 ASN A 6 8.054 2.711 9.557 1.00 1.13 N -ATOM 106 N GLY A 7 10.078 2.017 4.035 1.00 0.33 N -ATOM 107 CA GLY A 7 10.976 1.261 3.114 1.00 0.36 C -ATOM 108 C GLY A 7 12.182 0.718 3.879 1.00 0.35 C -ATOM 109 O GLY A 7 12.583 -0.414 3.694 1.00 0.46 O -ATOM 113 N GLU A 8 12.767 1.509 4.735 1.00 0.38 N -ATOM 114 CA GLU A 8 13.946 1.022 5.505 1.00 0.43 C -ATOM 115 C GLU A 8 13.659 -0.390 6.019 1.00 0.39 C -ATOM 116 O GLU A 8 14.559 -1.170 6.260 1.00 0.45 O -ATOM 117 CB GLU A 8 14.207 1.950 6.696 1.00 0.53 C -ATOM 118 CG GLU A 8 14.064 3.409 6.256 1.00 1.39 C -ATOM 119 CD GLU A 8 14.660 4.324 7.328 1.00 1.74 C -ATOM 120 OE1 GLU A 8 14.225 4.232 8.464 1.00 2.30 O -ATOM 121 OE2 GLU A 8 15.540 5.100 6.994 1.00 2.19 O -ATOM 128 N GLN A 9 12.408 -0.720 6.195 1.00 0.35 N -ATOM 129 CA GLN A 9 12.051 -2.069 6.699 1.00 0.38 C -ATOM 130 C GLN A 9 11.745 -3.001 5.523 1.00 0.35 C -ATOM 131 O GLN A 9 12.213 -4.121 5.468 1.00 0.40 O -ATOM 132 CB GLN A 9 10.811 -1.937 7.578 1.00 0.43 C -ATOM 133 CG GLN A 9 11.027 -0.819 8.600 1.00 0.50 C -ATOM 134 CD GLN A 9 11.790 -1.365 9.805 1.00 1.06 C -ATOM 135 OE1 GLN A 9 12.979 -1.155 9.931 1.00 1.97 O -ATOM 136 NE2 GLN A 9 11.151 -2.059 10.705 1.00 1.49 N -ATOM 145 N ILE A 10 10.952 -2.550 4.591 1.00 0.32 N -ATOM 146 CA ILE A 10 10.597 -3.408 3.424 1.00 0.34 C -ATOM 147 C ILE A 10 11.825 -4.171 2.934 1.00 0.31 C -ATOM 148 O ILE A 10 12.893 -3.617 2.765 1.00 0.35 O -ATOM 149 CB ILE A 10 10.059 -2.546 2.281 1.00 0.37 C -ATOM 150 CG1 ILE A 10 8.683 -2.005 2.655 1.00 0.51 C -ATOM 151 CG2 ILE A 10 9.933 -3.402 1.018 1.00 0.35 C -ATOM 152 CD1 ILE A 10 7.689 -3.158 2.715 1.00 0.78 C -ATOM 164 N ARG A 11 11.668 -5.440 2.692 1.00 0.33 N -ATOM 165 CA ARG A 11 12.794 -6.261 2.200 1.00 0.37 C -ATOM 166 C ARG A 11 12.423 -6.834 0.830 1.00 0.39 C -ATOM 167 O ARG A 11 13.251 -7.368 0.120 1.00 0.48 O -ATOM 168 CB ARG A 11 13.035 -7.400 3.184 1.00 0.50 C -ATOM 169 CG ARG A 11 13.677 -6.844 4.458 1.00 0.57 C -ATOM 170 CD ARG A 11 15.105 -7.376 4.589 1.00 1.27 C -ATOM 171 NE ARG A 11 15.489 -7.404 6.030 1.00 1.87 N -ATOM 172 CZ ARG A 11 16.544 -8.065 6.417 1.00 2.53 C -ATOM 173 NH1 ARG A 11 16.881 -9.170 5.815 1.00 3.26 N -ATOM 174 NH2 ARG A 11 17.261 -7.620 7.412 1.00 2.99 N -ATOM 188 N SER A 12 11.174 -6.725 0.458 1.00 0.37 N -ATOM 189 CA SER A 12 10.732 -7.258 -0.860 1.00 0.45 C -ATOM 190 C SER A 12 9.270 -6.869 -1.096 1.00 0.42 C -ATOM 191 O SER A 12 8.619 -6.289 -0.242 1.00 0.37 O -ATOM 192 CB SER A 12 10.862 -8.781 -0.865 1.00 0.56 C -ATOM 193 OG SER A 12 11.282 -9.221 0.419 1.00 1.44 O -ATOM 199 N ILE A 13 8.741 -7.185 -2.245 1.00 0.47 N -ATOM 200 CA ILE A 13 7.324 -6.831 -2.520 1.00 0.46 C -ATOM 201 C ILE A 13 6.445 -7.446 -1.435 1.00 0.41 C -ATOM 202 O ILE A 13 5.579 -6.799 -0.887 1.00 0.36 O -ATOM 203 CB ILE A 13 6.908 -7.370 -3.892 1.00 0.56 C -ATOM 204 CG1 ILE A 13 5.570 -6.749 -4.313 1.00 0.63 C -ATOM 205 CG2 ILE A 13 6.753 -8.888 -3.812 1.00 0.64 C -ATOM 206 CD1 ILE A 13 5.564 -5.246 -4.010 1.00 0.57 C -ATOM 218 N SER A 14 6.669 -8.690 -1.109 1.00 0.46 N -ATOM 219 CA SER A 14 5.851 -9.332 -0.047 1.00 0.44 C -ATOM 220 C SER A 14 5.859 -8.424 1.179 1.00 0.37 C -ATOM 221 O SER A 14 4.837 -8.162 1.781 1.00 0.35 O -ATOM 222 CB SER A 14 6.453 -10.689 0.312 1.00 0.50 C -ATOM 223 OG SER A 14 5.481 -11.469 0.996 1.00 1.07 O -ATOM 229 N ASP A 15 7.009 -7.928 1.541 1.00 0.34 N -ATOM 230 CA ASP A 15 7.097 -7.021 2.709 1.00 0.30 C -ATOM 231 C ASP A 15 6.187 -5.819 2.475 1.00 0.24 C -ATOM 232 O ASP A 15 5.470 -5.386 3.353 1.00 0.23 O -ATOM 233 CB ASP A 15 8.536 -6.538 2.871 1.00 0.30 C -ATOM 234 CG ASP A 15 9.056 -6.939 4.254 1.00 0.33 C -ATOM 235 OD1 ASP A 15 8.483 -7.843 4.840 1.00 1.17 O -ATOM 236 OD2 ASP A 15 10.015 -6.335 4.705 1.00 1.08 O -ATOM 241 N LEU A 16 6.211 -5.283 1.288 1.00 0.25 N -ATOM 242 CA LEU A 16 5.347 -4.111 0.980 1.00 0.23 C -ATOM 243 C LEU A 16 3.898 -4.464 1.298 1.00 0.22 C -ATOM 244 O LEU A 16 3.233 -3.804 2.073 1.00 0.21 O -ATOM 245 CB LEU A 16 5.470 -3.779 -0.505 1.00 0.28 C -ATOM 246 CG LEU A 16 4.802 -2.436 -0.784 1.00 0.31 C -ATOM 247 CD1 LEU A 16 5.341 -1.386 0.188 1.00 0.31 C -ATOM 248 CD2 LEU A 16 5.110 -2.013 -2.219 1.00 0.39 C -ATOM 260 N HIS A 17 3.413 -5.509 0.701 1.00 0.22 N -ATOM 261 CA HIS A 17 2.018 -5.941 0.944 1.00 0.22 C -ATOM 262 C HIS A 17 1.874 -6.363 2.405 1.00 0.19 C -ATOM 263 O HIS A 17 0.786 -6.432 2.941 1.00 0.19 O -ATOM 264 CB HIS A 17 1.715 -7.120 0.024 1.00 0.26 C -ATOM 265 CG HIS A 17 1.994 -6.716 -1.397 1.00 0.32 C -ATOM 266 ND1 HIS A 17 1.294 -5.699 -2.026 1.00 0.38 N -ATOM 267 CD2 HIS A 17 2.895 -7.181 -2.324 1.00 0.40 C -ATOM 268 CE1 HIS A 17 1.779 -5.586 -3.276 1.00 0.44 C -ATOM 269 NE2 HIS A 17 2.756 -6.465 -3.510 1.00 0.45 N -ATOM 277 N GLN A 18 2.969 -6.639 3.055 1.00 0.19 N -ATOM 278 CA GLN A 18 2.905 -7.047 4.475 1.00 0.19 C -ATOM 279 C GLN A 18 2.501 -5.844 5.322 1.00 0.17 C -ATOM 280 O GLN A 18 1.541 -5.888 6.067 1.00 0.18 O -ATOM 281 CB GLN A 18 4.275 -7.553 4.927 1.00 0.21 C -ATOM 282 CG GLN A 18 4.092 -8.654 5.975 1.00 0.55 C -ATOM 283 CD GLN A 18 5.461 -9.139 6.452 1.00 1.31 C -ATOM 284 OE1 GLN A 18 6.390 -8.363 6.557 1.00 2.11 O -ATOM 285 NE2 GLN A 18 5.626 -10.399 6.749 1.00 2.02 N -ATOM 294 N THR A 19 3.229 -4.764 5.217 1.00 0.17 N -ATOM 295 CA THR A 19 2.882 -3.573 6.019 1.00 0.17 C -ATOM 296 C THR A 19 1.519 -3.063 5.542 1.00 0.17 C -ATOM 297 O THR A 19 0.682 -2.691 6.328 1.00 0.18 O -ATOM 298 CB THR A 19 3.976 -2.492 5.860 1.00 0.20 C -ATOM 299 OG1 THR A 19 4.593 -2.276 7.121 1.00 0.22 O -ATOM 300 CG2 THR A 19 3.371 -1.165 5.396 1.00 0.21 C -ATOM 308 N LEU A 20 1.286 -3.056 4.258 1.00 0.16 N -ATOM 309 CA LEU A 20 -0.022 -2.590 3.751 1.00 0.18 C -ATOM 310 C LEU A 20 -1.104 -3.472 4.365 1.00 0.17 C -ATOM 311 O LEU A 20 -2.183 -3.040 4.683 1.00 0.24 O -ATOM 312 CB LEU A 20 -0.050 -2.738 2.232 1.00 0.19 C -ATOM 313 CG LEU A 20 0.878 -1.705 1.588 1.00 0.20 C -ATOM 314 CD1 LEU A 20 0.822 -1.851 0.068 1.00 0.23 C -ATOM 315 CD2 LEU A 20 0.434 -0.292 1.981 1.00 0.21 C -ATOM 327 N LYS A 21 -0.794 -4.716 4.530 1.00 0.16 N -ATOM 328 CA LYS A 21 -1.760 -5.680 5.122 1.00 0.16 C -ATOM 329 C LYS A 21 -2.011 -5.324 6.586 1.00 0.17 C -ATOM 330 O LYS A 21 -3.123 -5.365 7.059 1.00 0.19 O -ATOM 331 CB LYS A 21 -1.173 -7.088 5.035 1.00 0.17 C -ATOM 332 CG LYS A 21 -2.174 -8.100 5.593 1.00 0.29 C -ATOM 333 CD LYS A 21 -1.414 -9.229 6.292 1.00 0.68 C -ATOM 334 CE LYS A 21 -2.407 -10.255 6.837 1.00 1.26 C -ATOM 335 NZ LYS A 21 -1.733 -11.101 7.860 1.00 1.94 N -ATOM 349 N LYS A 22 -0.991 -4.980 7.317 1.00 0.18 N -ATOM 350 CA LYS A 22 -1.204 -4.631 8.741 1.00 0.20 C -ATOM 351 C LYS A 22 -2.006 -3.335 8.817 1.00 0.23 C -ATOM 352 O LYS A 22 -3.074 -3.277 9.390 1.00 0.29 O -ATOM 353 CB LYS A 22 0.142 -4.442 9.432 1.00 0.22 C -ATOM 354 CG LYS A 22 0.148 -5.278 10.717 1.00 0.83 C -ATOM 355 CD LYS A 22 1.553 -5.339 11.302 1.00 1.43 C -ATOM 356 CE LYS A 22 1.494 -6.033 12.671 1.00 2.18 C -ATOM 357 NZ LYS A 22 2.827 -6.602 13.001 1.00 2.84 N -ATOM 371 N GLU A 23 -1.495 -2.303 8.219 1.00 0.22 N -ATOM 372 CA GLU A 23 -2.195 -1.004 8.212 1.00 0.26 C -ATOM 373 C GLU A 23 -3.621 -1.224 7.716 1.00 0.24 C -ATOM 374 O GLU A 23 -4.587 -1.066 8.436 1.00 0.27 O -ATOM 375 CB GLU A 23 -1.450 -0.080 7.250 1.00 0.29 C -ATOM 376 CG GLU A 23 -0.006 0.098 7.725 1.00 0.35 C -ATOM 377 CD GLU A 23 0.032 1.057 8.914 1.00 1.53 C -ATOM 378 OE1 GLU A 23 -1.026 1.364 9.438 1.00 2.29 O -ATOM 379 OE2 GLU A 23 1.120 1.471 9.280 1.00 2.27 O -ATOM 386 N LEU A 24 -3.737 -1.599 6.480 1.00 0.23 N -ATOM 387 CA LEU A 24 -5.066 -1.859 5.871 1.00 0.23 C -ATOM 388 C LEU A 24 -5.767 -2.996 6.618 1.00 0.22 C -ATOM 389 O LEU A 24 -6.953 -3.209 6.467 1.00 0.24 O -ATOM 390 CB LEU A 24 -4.848 -2.277 4.418 1.00 0.21 C -ATOM 391 CG LEU A 24 -4.150 -1.150 3.658 1.00 0.25 C -ATOM 392 CD1 LEU A 24 -3.120 -1.750 2.701 1.00 0.20 C -ATOM 393 CD2 LEU A 24 -5.184 -0.352 2.862 1.00 0.40 C -ATOM 405 N ALA A 25 -5.043 -3.736 7.416 1.00 0.21 N -ATOM 406 CA ALA A 25 -5.667 -4.860 8.158 1.00 0.22 C -ATOM 407 C ALA A 25 -6.369 -5.796 7.170 1.00 0.21 C -ATOM 408 O ALA A 25 -7.501 -6.191 7.366 1.00 0.23 O -ATOM 409 CB ALA A 25 -6.670 -4.292 9.152 1.00 0.26 C -ATOM 415 N LEU A 26 -5.693 -6.152 6.112 1.00 0.21 N -ATOM 416 CA LEU A 26 -6.293 -7.062 5.095 1.00 0.24 C -ATOM 417 C LEU A 26 -6.438 -8.468 5.690 1.00 0.28 C -ATOM 418 O LEU A 26 -5.795 -8.792 6.669 1.00 0.30 O -ATOM 419 CB LEU A 26 -5.371 -7.117 3.872 1.00 0.23 C -ATOM 420 CG LEU A 26 -4.954 -5.697 3.483 1.00 0.21 C -ATOM 421 CD1 LEU A 26 -3.954 -5.751 2.337 1.00 0.26 C -ATOM 422 CD2 LEU A 26 -6.187 -4.909 3.043 1.00 0.23 C -ATOM 434 N PRO A 27 -7.280 -9.262 5.077 1.00 0.34 N -ATOM 435 CA PRO A 27 -7.526 -10.643 5.529 1.00 0.41 C -ATOM 436 C PRO A 27 -6.221 -11.438 5.555 1.00 0.39 C -ATOM 437 O PRO A 27 -5.165 -10.932 5.233 1.00 0.31 O -ATOM 438 CB PRO A 27 -8.489 -11.230 4.490 1.00 0.48 C -ATOM 439 CG PRO A 27 -8.880 -10.091 3.514 1.00 0.48 C -ATOM 440 CD PRO A 27 -8.054 -8.852 3.890 1.00 0.38 C -ATOM 448 N GLU A 28 -6.289 -12.685 5.931 1.00 0.50 N -ATOM 449 CA GLU A 28 -5.058 -13.519 5.972 1.00 0.53 C -ATOM 450 C GLU A 28 -4.729 -13.997 4.558 1.00 0.49 C -ATOM 451 O GLU A 28 -3.622 -14.407 4.273 1.00 0.51 O -ATOM 452 CB GLU A 28 -5.295 -14.732 6.871 1.00 0.67 C -ATOM 453 CG GLU A 28 -5.557 -14.268 8.305 1.00 1.14 C -ATOM 454 CD GLU A 28 -5.237 -15.405 9.276 1.00 1.65 C -ATOM 455 OE1 GLU A 28 -4.380 -16.210 8.953 1.00 2.31 O -ATOM 456 OE2 GLU A 28 -5.856 -15.452 10.327 1.00 2.20 O -ATOM 463 N TYR A 29 -5.686 -13.952 3.671 1.00 0.47 N -ATOM 464 CA TYR A 29 -5.426 -14.409 2.279 1.00 0.44 C -ATOM 465 C TYR A 29 -5.020 -13.218 1.409 1.00 0.37 C -ATOM 466 O TYR A 29 -4.999 -13.312 0.198 1.00 0.38 O -ATOM 467 CB TYR A 29 -6.686 -15.061 1.704 1.00 0.51 C -ATOM 468 CG TYR A 29 -7.900 -14.250 2.087 1.00 0.66 C -ATOM 469 CD1 TYR A 29 -8.300 -13.171 1.290 1.00 1.29 C -ATOM 470 CD2 TYR A 29 -8.627 -14.579 3.237 1.00 1.53 C -ATOM 471 CE1 TYR A 29 -9.428 -12.421 1.643 1.00 1.43 C -ATOM 472 CE2 TYR A 29 -9.756 -13.829 3.590 1.00 1.75 C -ATOM 473 CZ TYR A 29 -10.156 -12.750 2.793 1.00 1.24 C -ATOM 474 OH TYR A 29 -11.268 -12.011 3.140 1.00 1.57 O -ATOM 484 N TYR A 30 -4.694 -12.103 2.017 1.00 0.32 N -ATOM 485 CA TYR A 30 -4.275 -10.903 1.222 1.00 0.28 C -ATOM 486 C TYR A 30 -3.419 -11.366 0.035 1.00 0.32 C -ATOM 487 O TYR A 30 -2.281 -11.759 0.193 1.00 0.38 O -ATOM 488 CB TYR A 30 -3.462 -9.958 2.121 1.00 0.29 C -ATOM 489 CG TYR A 30 -3.006 -8.741 1.339 1.00 0.20 C -ATOM 490 CD1 TYR A 30 -3.750 -8.286 0.243 1.00 0.47 C -ATOM 491 CD2 TYR A 30 -1.832 -8.068 1.715 1.00 0.48 C -ATOM 492 CE1 TYR A 30 -3.319 -7.163 -0.477 1.00 0.49 C -ATOM 493 CE2 TYR A 30 -1.400 -6.943 0.995 1.00 0.49 C -ATOM 494 CZ TYR A 30 -2.145 -6.493 -0.102 1.00 0.25 C -ATOM 495 OH TYR A 30 -1.724 -5.388 -0.814 1.00 0.36 O -ATOM 505 N GLY A 31 -3.974 -11.339 -1.151 1.00 0.39 N -ATOM 506 CA GLY A 31 -3.215 -11.796 -2.357 1.00 0.51 C -ATOM 507 C GLY A 31 -2.004 -10.892 -2.611 1.00 0.58 C -ATOM 508 O GLY A 31 -1.214 -11.146 -3.495 1.00 1.36 O -ATOM 512 N GLU A 32 -1.870 -9.835 -1.853 1.00 0.56 N -ATOM 513 CA GLU A 32 -0.726 -8.877 -2.011 1.00 0.54 C -ATOM 514 C GLU A 32 -0.533 -8.420 -3.470 1.00 0.54 C -ATOM 515 O GLU A 32 0.377 -7.671 -3.760 1.00 0.59 O -ATOM 516 CB GLU A 32 0.582 -9.491 -1.474 1.00 0.66 C -ATOM 517 CG GLU A 32 0.741 -10.947 -1.915 1.00 1.51 C -ATOM 518 CD GLU A 32 2.052 -11.506 -1.358 1.00 1.87 C -ATOM 519 OE1 GLU A 32 3.044 -10.799 -1.410 1.00 2.36 O -ATOM 520 OE2 GLU A 32 2.040 -12.632 -0.890 1.00 2.37 O -ATOM 527 N ASN A 33 -1.373 -8.817 -4.389 1.00 0.51 N -ATOM 528 CA ASN A 33 -1.203 -8.335 -5.792 1.00 0.53 C -ATOM 529 C ASN A 33 -1.891 -6.977 -5.927 1.00 0.50 C -ATOM 530 O ASN A 33 -2.423 -6.444 -4.974 1.00 0.56 O -ATOM 531 CB ASN A 33 -1.811 -9.321 -6.806 1.00 0.54 C -ATOM 532 CG ASN A 33 -2.420 -10.533 -6.096 1.00 0.62 C -ATOM 533 OD1 ASN A 33 -1.721 -11.465 -5.752 1.00 1.57 O -ATOM 534 ND2 ASN A 33 -3.703 -10.559 -5.864 1.00 0.82 N -ATOM 541 N LEU A 34 -1.918 -6.429 -7.107 1.00 0.48 N -ATOM 542 CA LEU A 34 -2.609 -5.125 -7.305 1.00 0.47 C -ATOM 543 C LEU A 34 -4.108 -5.392 -7.331 1.00 0.40 C -ATOM 544 O LEU A 34 -4.911 -4.621 -6.852 1.00 0.37 O -ATOM 545 CB LEU A 34 -2.204 -4.539 -8.650 1.00 0.55 C -ATOM 546 CG LEU A 34 -0.749 -4.072 -8.606 1.00 0.64 C -ATOM 547 CD1 LEU A 34 -0.358 -3.503 -9.971 1.00 0.82 C -ATOM 548 CD2 LEU A 34 -0.590 -2.986 -7.539 1.00 0.61 C -ATOM 560 N ASP A 35 -4.469 -6.494 -7.911 1.00 0.39 N -ATOM 561 CA ASP A 35 -5.897 -6.886 -8.018 1.00 0.36 C -ATOM 562 C ASP A 35 -6.467 -7.173 -6.632 1.00 0.30 C -ATOM 563 O ASP A 35 -7.614 -6.894 -6.351 1.00 0.28 O -ATOM 564 CB ASP A 35 -5.975 -8.167 -8.833 1.00 0.38 C -ATOM 565 CG ASP A 35 -5.683 -7.865 -10.303 1.00 0.43 C -ATOM 566 OD1 ASP A 35 -6.344 -7.000 -10.853 1.00 1.24 O -ATOM 567 OD2 ASP A 35 -4.803 -8.506 -10.856 1.00 1.06 O -ATOM 572 N ALA A 36 -5.676 -7.742 -5.769 1.00 0.29 N -ATOM 573 CA ALA A 36 -6.180 -8.058 -4.401 1.00 0.25 C -ATOM 574 C ALA A 36 -6.124 -6.799 -3.563 1.00 0.22 C -ATOM 575 O ALA A 36 -7.111 -6.353 -3.016 1.00 0.22 O -ATOM 576 CB ALA A 36 -5.310 -9.125 -3.749 1.00 0.29 C -ATOM 582 N LEU A 37 -4.967 -6.217 -3.477 1.00 0.21 N -ATOM 583 CA LEU A 37 -4.820 -4.966 -2.697 1.00 0.19 C -ATOM 584 C LEU A 37 -5.987 -4.058 -3.064 1.00 0.16 C -ATOM 585 O LEU A 37 -6.706 -3.539 -2.224 1.00 0.16 O -ATOM 586 CB LEU A 37 -3.502 -4.299 -3.095 1.00 0.21 C -ATOM 587 CG LEU A 37 -3.539 -2.815 -2.724 1.00 0.20 C -ATOM 588 CD1 LEU A 37 -3.557 -2.667 -1.201 1.00 0.22 C -ATOM 589 CD2 LEU A 37 -2.302 -2.115 -3.290 1.00 0.24 C -ATOM 601 N TRP A 38 -6.173 -3.884 -4.333 1.00 0.17 N -ATOM 602 CA TRP A 38 -7.277 -3.046 -4.821 1.00 0.16 C -ATOM 603 C TRP A 38 -8.577 -3.613 -4.303 1.00 0.16 C -ATOM 604 O TRP A 38 -9.345 -2.951 -3.643 1.00 0.16 O -ATOM 605 CB TRP A 38 -7.315 -3.093 -6.341 1.00 0.18 C -ATOM 606 CG TRP A 38 -8.456 -2.267 -6.801 1.00 0.18 C -ATOM 607 CD1 TRP A 38 -9.708 -2.718 -6.963 1.00 0.21 C -ATOM 608 CD2 TRP A 38 -8.476 -0.860 -7.128 1.00 0.18 C -ATOM 609 NE1 TRP A 38 -10.508 -1.672 -7.389 1.00 0.23 N -ATOM 610 CE2 TRP A 38 -9.785 -0.502 -7.508 1.00 0.20 C -ATOM 611 CE3 TRP A 38 -7.487 0.125 -7.138 1.00 0.17 C -ATOM 612 CZ2 TRP A 38 -10.099 0.802 -7.885 1.00 0.22 C -ATOM 613 CZ3 TRP A 38 -7.785 1.430 -7.507 1.00 0.19 C -ATOM 614 CH2 TRP A 38 -9.093 1.778 -7.885 1.00 0.20 C -ATOM 625 N ASP A 39 -8.815 -4.850 -4.599 1.00 0.17 N -ATOM 626 CA ASP A 39 -10.061 -5.500 -4.130 1.00 0.18 C -ATOM 627 C ASP A 39 -10.283 -5.117 -2.672 1.00 0.18 C -ATOM 628 O ASP A 39 -11.394 -5.091 -2.182 1.00 0.21 O -ATOM 629 CB ASP A 39 -9.927 -7.017 -4.254 1.00 0.21 C -ATOM 630 CG ASP A 39 -10.613 -7.488 -5.537 1.00 0.29 C -ATOM 631 OD1 ASP A 39 -10.045 -7.286 -6.598 1.00 1.13 O -ATOM 632 OD2 ASP A 39 -11.695 -8.044 -5.438 1.00 1.06 O -ATOM 637 N CYS A 40 -9.222 -4.807 -1.977 1.00 0.17 N -ATOM 638 CA CYS A 40 -9.354 -4.412 -0.556 1.00 0.19 C -ATOM 639 C CYS A 40 -9.797 -2.948 -0.466 1.00 0.19 C -ATOM 640 O CYS A 40 -10.745 -2.623 0.218 1.00 0.23 O -ATOM 641 CB CYS A 40 -8.001 -4.580 0.132 1.00 0.21 C -ATOM 642 SG CYS A 40 -7.334 -6.221 -0.239 1.00 0.58 S -ATOM 648 N LEU A 41 -9.117 -2.057 -1.142 1.00 0.17 N -ATOM 649 CA LEU A 41 -9.497 -0.625 -1.076 1.00 0.18 C -ATOM 650 C LEU A 41 -10.943 -0.424 -1.548 1.00 0.21 C -ATOM 651 O LEU A 41 -11.729 0.247 -0.908 1.00 0.45 O -ATOM 652 CB LEU A 41 -8.562 0.173 -1.981 1.00 0.17 C -ATOM 653 CG LEU A 41 -7.117 -0.285 -1.776 1.00 0.19 C -ATOM 654 CD1 LEU A 41 -6.189 0.625 -2.567 1.00 0.18 C -ATOM 655 CD2 LEU A 41 -6.760 -0.219 -0.289 1.00 0.31 C -ATOM 667 N THR A 42 -11.284 -0.971 -2.679 1.00 0.26 N -ATOM 668 CA THR A 42 -12.650 -0.794 -3.226 1.00 0.28 C -ATOM 669 C THR A 42 -13.665 -1.664 -2.479 1.00 0.32 C -ATOM 670 O THR A 42 -14.826 -1.704 -2.836 1.00 0.55 O -ATOM 671 CB THR A 42 -12.649 -1.174 -4.708 1.00 0.26 C -ATOM 672 OG1 THR A 42 -11.870 -2.347 -4.894 1.00 0.29 O -ATOM 673 CG2 THR A 42 -12.054 -0.026 -5.525 1.00 0.40 C -ATOM 681 N GLY A 43 -13.262 -2.363 -1.452 1.00 0.27 N -ATOM 682 CA GLY A 43 -14.258 -3.210 -0.729 1.00 0.31 C -ATOM 683 C GLY A 43 -13.627 -3.900 0.484 1.00 0.27 C -ATOM 684 O GLY A 43 -13.610 -5.112 0.574 1.00 0.32 O -ATOM 688 N TRP A 44 -13.125 -3.148 1.425 1.00 0.25 N -ATOM 689 CA TRP A 44 -12.519 -3.775 2.630 1.00 0.23 C -ATOM 690 C TRP A 44 -11.944 -2.689 3.540 1.00 0.23 C -ATOM 691 O TRP A 44 -12.415 -2.466 4.637 1.00 0.27 O -ATOM 692 CB TRP A 44 -11.402 -4.721 2.201 1.00 0.24 C -ATOM 693 CG TRP A 44 -10.808 -5.362 3.411 1.00 0.26 C -ATOM 694 CD1 TRP A 44 -9.735 -4.894 4.085 1.00 0.27 C -ATOM 695 CD2 TRP A 44 -11.233 -6.571 4.106 1.00 0.30 C -ATOM 696 NE1 TRP A 44 -9.470 -5.739 5.146 1.00 0.31 N -ATOM 697 CE2 TRP A 44 -10.366 -6.788 5.202 1.00 0.34 C -ATOM 698 CE3 TRP A 44 -12.274 -7.493 3.891 1.00 0.35 C -ATOM 699 CZ2 TRP A 44 -10.527 -7.879 6.058 1.00 0.41 C -ATOM 700 CZ3 TRP A 44 -12.439 -8.592 4.750 1.00 0.43 C -ATOM 701 CH2 TRP A 44 -11.567 -8.785 5.831 1.00 0.45 C -ATOM 712 N VAL A 45 -10.925 -2.016 3.089 1.00 0.25 N -ATOM 713 CA VAL A 45 -10.304 -0.949 3.912 1.00 0.26 C -ATOM 714 C VAL A 45 -11.350 0.112 4.253 1.00 0.25 C -ATOM 715 O VAL A 45 -12.264 0.362 3.493 1.00 0.37 O -ATOM 716 CB VAL A 45 -9.165 -0.300 3.125 1.00 0.30 C -ATOM 717 CG1 VAL A 45 -8.436 0.706 4.017 1.00 0.42 C -ATOM 718 CG2 VAL A 45 -8.181 -1.377 2.661 1.00 0.28 C -ATOM 728 N GLU A 46 -11.215 0.751 5.382 1.00 0.21 N -ATOM 729 CA GLU A 46 -12.197 1.808 5.755 1.00 0.23 C -ATOM 730 C GLU A 46 -11.566 3.177 5.505 1.00 0.22 C -ATOM 731 O GLU A 46 -10.440 3.435 5.880 1.00 0.22 O -ATOM 732 CB GLU A 46 -12.600 1.688 7.231 1.00 0.30 C -ATOM 733 CG GLU A 46 -11.576 0.848 7.993 1.00 1.31 C -ATOM 734 CD GLU A 46 -12.107 0.545 9.395 1.00 1.80 C -ATOM 735 OE1 GLU A 46 -13.089 -0.173 9.493 1.00 2.43 O -ATOM 736 OE2 GLU A 46 -11.524 1.036 10.347 1.00 2.28 O -ATOM 743 N TYR A 47 -12.285 4.047 4.861 1.00 0.22 N -ATOM 744 CA TYR A 47 -11.744 5.402 4.559 1.00 0.22 C -ATOM 745 C TYR A 47 -12.564 6.446 5.329 1.00 0.26 C -ATOM 746 O TYR A 47 -13.586 6.110 5.892 1.00 0.29 O -ATOM 747 CB TYR A 47 -11.851 5.623 3.045 1.00 0.24 C -ATOM 748 CG TYR A 47 -10.868 4.720 2.323 1.00 0.24 C -ATOM 749 CD1 TYR A 47 -9.830 4.081 3.021 1.00 1.25 C -ATOM 750 CD2 TYR A 47 -10.994 4.520 0.945 1.00 1.21 C -ATOM 751 CE1 TYR A 47 -8.935 3.251 2.342 1.00 1.27 C -ATOM 752 CE2 TYR A 47 -10.094 3.692 0.272 1.00 1.20 C -ATOM 753 CZ TYR A 47 -9.067 3.058 0.970 1.00 0.29 C -ATOM 754 OH TYR A 47 -8.181 2.239 0.301 1.00 0.34 O -ATOM 764 N PRO A 48 -12.102 7.682 5.359 1.00 0.27 N -ATOM 765 CA PRO A 48 -10.858 8.134 4.685 1.00 0.25 C -ATOM 766 C PRO A 48 -9.620 7.409 5.219 1.00 0.22 C -ATOM 767 O PRO A 48 -9.455 7.234 6.406 1.00 0.30 O -ATOM 768 CB PRO A 48 -10.761 9.631 5.010 1.00 0.28 C -ATOM 769 CG PRO A 48 -11.970 10.004 5.902 1.00 0.33 C -ATOM 770 CD PRO A 48 -12.815 8.738 6.097 1.00 0.32 C -ATOM 778 N LEU A 49 -8.744 7.000 4.338 1.00 0.20 N -ATOM 779 CA LEU A 49 -7.502 6.298 4.775 1.00 0.19 C -ATOM 780 C LEU A 49 -6.301 7.182 4.462 1.00 0.19 C -ATOM 781 O LEU A 49 -6.335 7.998 3.567 1.00 0.20 O -ATOM 782 CB LEU A 49 -7.362 4.977 3.994 1.00 0.18 C -ATOM 783 CG LEU A 49 -5.885 4.560 3.861 1.00 0.17 C -ATOM 784 CD1 LEU A 49 -5.350 4.066 5.209 1.00 0.20 C -ATOM 785 CD2 LEU A 49 -5.759 3.447 2.816 1.00 0.16 C -ATOM 797 N VAL A 50 -5.222 6.985 5.157 1.00 0.21 N -ATOM 798 CA VAL A 50 -4.003 7.770 4.857 1.00 0.22 C -ATOM 799 C VAL A 50 -2.919 6.786 4.408 1.00 0.20 C -ATOM 800 O VAL A 50 -2.748 5.736 4.987 1.00 0.21 O -ATOM 801 CB VAL A 50 -3.555 8.555 6.114 1.00 0.26 C -ATOM 802 CG1 VAL A 50 -2.135 8.158 6.542 1.00 0.26 C -ATOM 803 CG2 VAL A 50 -3.567 10.051 5.802 1.00 0.29 C -ATOM 813 N LEU A 51 -2.167 7.122 3.409 1.00 0.19 N -ATOM 814 CA LEU A 51 -1.081 6.210 2.976 1.00 0.18 C -ATOM 815 C LEU A 51 0.228 6.969 3.109 1.00 0.18 C -ATOM 816 O LEU A 51 0.745 7.517 2.155 1.00 0.20 O -ATOM 817 CB LEU A 51 -1.267 5.748 1.523 1.00 0.17 C -ATOM 818 CG LEU A 51 -0.106 4.823 1.149 1.00 0.19 C -ATOM 819 CD1 LEU A 51 -0.195 3.543 1.973 1.00 0.21 C -ATOM 820 CD2 LEU A 51 -0.185 4.451 -0.328 1.00 0.18 C -ATOM 832 N GLU A 52 0.760 7.014 4.296 1.00 0.19 N -ATOM 833 CA GLU A 52 2.031 7.743 4.505 1.00 0.21 C -ATOM 834 C GLU A 52 3.158 6.861 3.988 1.00 0.19 C -ATOM 835 O GLU A 52 3.789 6.122 4.721 1.00 0.19 O -ATOM 836 CB GLU A 52 2.213 8.030 5.996 1.00 0.24 C -ATOM 837 CG GLU A 52 3.642 8.508 6.256 1.00 0.30 C -ATOM 838 CD GLU A 52 3.650 9.471 7.444 1.00 0.64 C -ATOM 839 OE1 GLU A 52 2.717 9.420 8.229 1.00 1.28 O -ATOM 840 OE2 GLU A 52 4.588 10.244 7.550 1.00 1.44 O -ATOM 847 N TRP A 53 3.385 6.915 2.708 1.00 0.20 N -ATOM 848 CA TRP A 53 4.436 6.072 2.099 1.00 0.20 C -ATOM 849 C TRP A 53 5.813 6.694 2.321 1.00 0.24 C -ATOM 850 O TRP A 53 6.142 7.720 1.760 1.00 0.38 O -ATOM 851 CB TRP A 53 4.175 5.945 0.603 1.00 0.24 C -ATOM 852 CG TRP A 53 4.807 4.689 0.123 1.00 0.23 C -ATOM 853 CD1 TRP A 53 6.084 4.326 0.376 1.00 0.25 C -ATOM 854 CD2 TRP A 53 4.223 3.620 -0.671 1.00 0.21 C -ATOM 855 NE1 TRP A 53 6.325 3.103 -0.214 1.00 0.26 N -ATOM 856 CE2 TRP A 53 5.210 2.627 -0.872 1.00 0.24 C -ATOM 857 CE3 TRP A 53 2.948 3.416 -1.234 1.00 0.21 C -ATOM 858 CZ2 TRP A 53 4.946 1.474 -1.601 1.00 0.25 C -ATOM 859 CZ3 TRP A 53 2.684 2.251 -1.974 1.00 0.23 C -ATOM 860 CH2 TRP A 53 3.682 1.284 -2.156 1.00 0.25 C -ATOM 871 N ARG A 54 6.627 6.069 3.124 1.00 0.26 N -ATOM 872 CA ARG A 54 7.992 6.607 3.371 1.00 0.35 C -ATOM 873 C ARG A 54 8.988 5.823 2.515 1.00 0.49 C -ATOM 874 O ARG A 54 8.781 4.663 2.219 1.00 1.33 O -ATOM 875 CB ARG A 54 8.346 6.446 4.849 1.00 0.44 C -ATOM 876 CG ARG A 54 8.545 7.825 5.481 1.00 0.88 C -ATOM 877 CD ARG A 54 8.772 7.667 6.985 1.00 1.09 C -ATOM 878 NE ARG A 54 10.009 8.396 7.382 1.00 1.40 N -ATOM 879 CZ ARG A 54 10.254 8.632 8.637 1.00 1.87 C -ATOM 880 NH1 ARG A 54 10.719 7.683 9.399 1.00 2.47 N -ATOM 881 NH2 ARG A 54 10.035 9.816 9.133 1.00 2.46 N -ATOM 895 N GLN A 55 10.062 6.439 2.107 1.00 0.53 N -ATOM 896 CA GLN A 55 11.050 5.709 1.264 1.00 0.46 C -ATOM 897 C GLN A 55 10.308 5.032 0.111 1.00 0.53 C -ATOM 898 O GLN A 55 10.193 3.826 0.056 1.00 1.30 O -ATOM 899 CB GLN A 55 11.759 4.650 2.111 1.00 0.55 C -ATOM 900 CG GLN A 55 13.251 4.974 2.186 1.00 1.05 C -ATOM 901 CD GLN A 55 13.542 5.750 3.472 1.00 1.22 C -ATOM 902 OE1 GLN A 55 12.710 5.822 4.354 1.00 1.82 O -ATOM 903 NE2 GLN A 55 14.698 6.338 3.616 1.00 1.89 N -ATOM 912 N PHE A 56 9.791 5.807 -0.801 1.00 0.64 N -ATOM 913 CA PHE A 56 9.035 5.228 -1.949 1.00 0.57 C -ATOM 914 C PHE A 56 10.002 4.576 -2.944 1.00 0.71 C -ATOM 915 O PHE A 56 10.000 3.374 -3.124 1.00 1.62 O -ATOM 916 CB PHE A 56 8.267 6.356 -2.637 1.00 0.62 C -ATOM 917 CG PHE A 56 7.213 5.805 -3.572 1.00 0.57 C -ATOM 918 CD1 PHE A 56 6.938 4.430 -3.629 1.00 1.37 C -ATOM 919 CD2 PHE A 56 6.504 6.690 -4.386 1.00 1.31 C -ATOM 920 CE1 PHE A 56 5.953 3.951 -4.507 1.00 1.40 C -ATOM 921 CE2 PHE A 56 5.522 6.212 -5.260 1.00 1.40 C -ATOM 922 CZ PHE A 56 5.249 4.842 -5.323 1.00 0.79 C -ATOM 932 N GLU A 57 10.824 5.355 -3.595 1.00 0.67 N -ATOM 933 CA GLU A 57 11.784 4.768 -4.576 1.00 0.65 C -ATOM 934 C GLU A 57 12.637 3.708 -3.882 1.00 0.58 C -ATOM 935 O GLU A 57 13.002 2.709 -4.467 1.00 0.58 O -ATOM 936 CB GLU A 57 12.703 5.861 -5.118 1.00 0.80 C -ATOM 937 CG GLU A 57 11.991 6.634 -6.229 1.00 1.16 C -ATOM 938 CD GLU A 57 12.794 7.891 -6.571 1.00 1.75 C -ATOM 939 OE1 GLU A 57 13.812 8.110 -5.935 1.00 2.34 O -ATOM 940 OE2 GLU A 57 12.378 8.612 -7.462 1.00 2.41 O -ATOM 947 N GLN A 58 12.961 3.924 -2.638 1.00 0.58 N -ATOM 948 CA GLN A 58 13.786 2.942 -1.899 1.00 0.60 C -ATOM 949 C GLN A 58 12.982 1.655 -1.731 1.00 0.53 C -ATOM 950 O GLN A 58 13.524 0.569 -1.730 1.00 0.56 O -ATOM 951 CB GLN A 58 14.158 3.516 -0.530 1.00 0.69 C -ATOM 952 CG GLN A 58 15.064 4.735 -0.723 1.00 0.94 C -ATOM 953 CD GLN A 58 16.526 4.322 -0.542 1.00 1.56 C -ATOM 954 OE1 GLN A 58 16.810 3.268 -0.008 1.00 2.34 O -ATOM 955 NE2 GLN A 58 17.472 5.114 -0.966 1.00 1.94 N -ATOM 964 N SER A 59 11.685 1.773 -1.611 1.00 0.52 N -ATOM 965 CA SER A 59 10.829 0.560 -1.473 1.00 0.52 C -ATOM 966 C SER A 59 10.318 0.172 -2.859 1.00 0.44 C -ATOM 967 O SER A 59 9.371 -0.576 -3.002 1.00 0.48 O -ATOM 968 CB SER A 59 9.639 0.859 -0.562 1.00 0.65 C -ATOM 969 OG SER A 59 9.861 0.266 0.709 1.00 1.39 O -ATOM 975 N LYS A 60 10.954 0.675 -3.881 1.00 0.41 N -ATOM 976 CA LYS A 60 10.532 0.342 -5.266 1.00 0.42 C -ATOM 977 C LYS A 60 11.614 -0.520 -5.922 1.00 0.44 C -ATOM 978 O LYS A 60 11.326 -1.436 -6.666 1.00 0.55 O -ATOM 979 CB LYS A 60 10.356 1.636 -6.062 1.00 0.51 C -ATOM 980 CG LYS A 60 9.518 1.361 -7.311 1.00 1.03 C -ATOM 981 CD LYS A 60 9.317 2.665 -8.084 1.00 1.61 C -ATOM 982 CE LYS A 60 9.529 2.412 -9.575 1.00 2.36 C -ATOM 983 NZ LYS A 60 10.507 3.397 -10.112 1.00 3.11 N -ATOM 997 N GLN A 61 12.860 -0.228 -5.655 1.00 0.51 N -ATOM 998 CA GLN A 61 13.963 -1.020 -6.264 1.00 0.62 C -ATOM 999 C GLN A 61 14.010 -2.425 -5.651 1.00 0.60 C -ATOM 1000 O GLN A 61 13.841 -3.416 -6.332 1.00 0.66 O -ATOM 1001 CB GLN A 61 15.297 -0.315 -6.006 1.00 0.73 C -ATOM 1002 CG GLN A 61 15.326 1.021 -6.751 1.00 1.14 C -ATOM 1003 CD GLN A 61 16.704 1.221 -7.385 1.00 1.66 C -ATOM 1004 OE1 GLN A 61 17.499 0.303 -7.440 1.00 2.16 O -ATOM 1005 NE2 GLN A 61 17.024 2.390 -7.868 1.00 2.39 N -ATOM 1014 N LEU A 62 14.264 -2.497 -4.372 1.00 0.64 N -ATOM 1015 CA LEU A 62 14.358 -3.820 -3.661 1.00 0.71 C -ATOM 1016 C LEU A 62 13.391 -4.833 -4.276 1.00 0.67 C -ATOM 1017 O LEU A 62 13.653 -6.019 -4.302 1.00 0.94 O -ATOM 1018 CB LEU A 62 13.995 -3.678 -2.170 1.00 0.78 C -ATOM 1019 CG LEU A 62 13.609 -2.241 -1.817 1.00 0.78 C -ATOM 1020 CD1 LEU A 62 12.330 -1.844 -2.561 1.00 0.66 C -ATOM 1021 CD2 LEU A 62 13.367 -2.146 -0.310 1.00 0.94 C -ATOM 1033 N THR A 63 12.276 -4.379 -4.770 1.00 0.58 N -ATOM 1034 CA THR A 63 11.298 -5.309 -5.376 1.00 0.70 C -ATOM 1035 C THR A 63 10.933 -4.785 -6.761 1.00 0.81 C -ATOM 1036 O THR A 63 9.802 -4.445 -7.030 1.00 0.89 O -ATOM 1037 CB THR A 63 10.042 -5.450 -4.482 1.00 0.65 C -ATOM 1038 OG1 THR A 63 8.893 -5.599 -5.300 1.00 0.72 O -ATOM 1039 CG2 THR A 63 9.848 -4.231 -3.559 1.00 0.52 C -ATOM 1047 N GLU A 64 11.921 -4.721 -7.629 1.00 0.95 N -ATOM 1048 CA GLU A 64 11.731 -4.227 -9.035 1.00 1.21 C -ATOM 1049 C GLU A 64 10.247 -4.117 -9.389 1.00 1.18 C -ATOM 1050 O GLU A 64 9.570 -5.108 -9.578 1.00 1.53 O -ATOM 1051 CB GLU A 64 12.403 -5.214 -9.993 1.00 1.55 C -ATOM 1052 CG GLU A 64 12.903 -4.472 -11.231 1.00 1.91 C -ATOM 1053 CD GLU A 64 14.052 -5.257 -11.865 1.00 2.44 C -ATOM 1054 OE1 GLU A 64 14.291 -6.373 -11.432 1.00 3.09 O -ATOM 1055 OE2 GLU A 64 14.675 -4.730 -12.771 1.00 2.79 O -ATOM 1062 N ASN A 65 9.732 -2.920 -9.470 1.00 1.70 N -ATOM 1063 CA ASN A 65 8.289 -2.761 -9.802 1.00 1.68 C -ATOM 1064 C ASN A 65 7.456 -3.157 -8.582 1.00 0.85 C -ATOM 1065 O ASN A 65 6.375 -3.697 -8.706 1.00 1.09 O -ATOM 1066 CB ASN A 65 7.944 -3.685 -10.974 1.00 2.27 C -ATOM 1067 CG ASN A 65 6.828 -3.063 -11.814 1.00 2.89 C -ATOM 1068 OD1 ASN A 65 6.854 -1.884 -12.103 1.00 3.24 O -ATOM 1069 ND2 ASN A 65 5.844 -3.815 -12.224 1.00 3.66 N -ATOM 1076 N GLY A 66 7.968 -2.928 -7.401 1.00 0.56 N -ATOM 1077 CA GLY A 66 7.225 -3.330 -6.177 1.00 1.20 C -ATOM 1078 C GLY A 66 6.279 -2.227 -5.680 1.00 0.91 C -ATOM 1079 O GLY A 66 5.073 -2.381 -5.677 1.00 1.26 O -ATOM 1083 N ALA A 67 6.826 -1.155 -5.185 1.00 0.39 N -ATOM 1084 CA ALA A 67 5.996 -0.071 -4.590 1.00 0.46 C -ATOM 1085 C ALA A 67 5.313 0.846 -5.615 1.00 0.34 C -ATOM 1086 O ALA A 67 4.352 1.513 -5.286 1.00 0.53 O -ATOM 1087 CB ALA A 67 6.909 0.777 -3.713 1.00 0.64 C -ATOM 1093 N GLU A 68 5.778 0.935 -6.823 1.00 0.27 N -ATOM 1094 CA GLU A 68 5.129 1.851 -7.769 1.00 0.38 C -ATOM 1095 C GLU A 68 3.751 1.292 -8.176 1.00 0.39 C -ATOM 1096 O GLU A 68 2.884 2.021 -8.617 1.00 0.49 O -ATOM 1097 CB GLU A 68 6.069 2.020 -8.971 1.00 0.51 C -ATOM 1098 CG GLU A 68 5.274 2.020 -10.258 1.00 1.38 C -ATOM 1099 CD GLU A 68 6.148 2.521 -11.410 1.00 1.57 C -ATOM 1100 OE1 GLU A 68 6.989 3.370 -11.165 1.00 1.83 O -ATOM 1101 OE2 GLU A 68 5.961 2.047 -12.518 1.00 2.27 O -ATOM 1108 N SER A 69 3.544 0.011 -8.034 1.00 0.39 N -ATOM 1109 CA SER A 69 2.227 -0.585 -8.417 1.00 0.47 C -ATOM 1110 C SER A 69 1.196 -0.382 -7.297 1.00 0.37 C -ATOM 1111 O SER A 69 0.120 0.157 -7.510 1.00 0.35 O -ATOM 1112 CB SER A 69 2.405 -2.082 -8.669 1.00 0.58 C -ATOM 1113 OG SER A 69 2.127 -2.366 -10.033 1.00 0.90 O -ATOM 1119 N VAL A 70 1.509 -0.818 -6.106 1.00 0.34 N -ATOM 1120 CA VAL A 70 0.544 -0.662 -4.984 1.00 0.27 C -ATOM 1121 C VAL A 70 0.107 0.793 -4.912 1.00 0.20 C -ATOM 1122 O VAL A 70 -1.057 1.098 -4.748 1.00 0.20 O -ATOM 1123 CB VAL A 70 1.215 -1.063 -3.671 1.00 0.31 C -ATOM 1124 CG1 VAL A 70 0.288 -0.737 -2.499 1.00 0.29 C -ATOM 1125 CG2 VAL A 70 1.504 -2.565 -3.687 1.00 0.41 C -ATOM 1135 N LEU A 71 1.033 1.696 -5.048 1.00 0.24 N -ATOM 1136 CA LEU A 71 0.663 3.134 -5.002 1.00 0.23 C -ATOM 1137 C LEU A 71 -0.340 3.411 -6.113 1.00 0.23 C -ATOM 1138 O LEU A 71 -1.335 4.061 -5.909 1.00 0.23 O -ATOM 1139 CB LEU A 71 1.897 3.996 -5.229 1.00 0.30 C -ATOM 1140 CG LEU A 71 1.476 5.464 -5.305 1.00 0.35 C -ATOM 1141 CD1 LEU A 71 1.177 5.986 -3.899 1.00 0.36 C -ATOM 1142 CD2 LEU A 71 2.605 6.290 -5.924 1.00 0.43 C -ATOM 1154 N GLN A 72 -0.083 2.914 -7.289 1.00 0.28 N -ATOM 1155 CA GLN A 72 -1.027 3.138 -8.419 1.00 0.30 C -ATOM 1156 C GLN A 72 -2.417 2.716 -7.977 1.00 0.25 C -ATOM 1157 O GLN A 72 -3.408 3.314 -8.334 1.00 0.25 O -ATOM 1158 CB GLN A 72 -0.583 2.279 -9.617 1.00 0.35 C -ATOM 1159 CG GLN A 72 -1.789 1.868 -10.473 1.00 1.18 C -ATOM 1160 CD GLN A 72 -1.304 1.317 -11.813 1.00 1.42 C -ATOM 1161 OE1 GLN A 72 -1.069 2.064 -12.742 1.00 1.78 O -ATOM 1162 NE2 GLN A 72 -1.144 0.029 -11.955 1.00 1.97 N -ATOM 1171 N VAL A 73 -2.487 1.666 -7.230 1.00 0.23 N -ATOM 1172 CA VAL A 73 -3.797 1.162 -6.774 1.00 0.20 C -ATOM 1173 C VAL A 73 -4.352 2.055 -5.661 1.00 0.16 C -ATOM 1174 O VAL A 73 -5.547 2.201 -5.514 1.00 0.16 O -ATOM 1175 CB VAL A 73 -3.590 -0.254 -6.268 1.00 0.21 C -ATOM 1176 CG1 VAL A 73 -4.840 -0.752 -5.547 1.00 0.20 C -ATOM 1177 CG2 VAL A 73 -3.258 -1.151 -7.468 1.00 0.26 C -ATOM 1187 N PHE A 74 -3.501 2.649 -4.873 1.00 0.15 N -ATOM 1188 CA PHE A 74 -4.001 3.529 -3.773 1.00 0.14 C -ATOM 1189 C PHE A 74 -4.501 4.858 -4.358 1.00 0.16 C -ATOM 1190 O PHE A 74 -5.460 5.440 -3.887 1.00 0.18 O -ATOM 1191 CB PHE A 74 -2.868 3.807 -2.778 1.00 0.14 C -ATOM 1192 CG PHE A 74 -2.926 2.806 -1.651 1.00 0.12 C -ATOM 1193 CD1 PHE A 74 -3.895 2.932 -0.650 1.00 0.16 C -ATOM 1194 CD2 PHE A 74 -2.007 1.751 -1.608 1.00 0.16 C -ATOM 1195 CE1 PHE A 74 -3.946 2.003 0.395 1.00 0.18 C -ATOM 1196 CE2 PHE A 74 -2.058 0.822 -0.563 1.00 0.19 C -ATOM 1197 CZ PHE A 74 -3.027 0.949 0.439 1.00 0.19 C -ATOM 1207 N ARG A 75 -3.859 5.334 -5.388 1.00 0.19 N -ATOM 1208 CA ARG A 75 -4.271 6.610 -6.018 1.00 0.23 C -ATOM 1209 C ARG A 75 -5.453 6.341 -6.929 1.00 0.24 C -ATOM 1210 O ARG A 75 -6.368 7.124 -7.030 1.00 0.33 O -ATOM 1211 CB ARG A 75 -3.119 7.150 -6.851 1.00 0.26 C -ATOM 1212 CG ARG A 75 -1.995 7.625 -5.930 1.00 0.54 C -ATOM 1213 CD ARG A 75 -1.790 9.130 -6.107 1.00 1.28 C -ATOM 1214 NE ARG A 75 -1.186 9.394 -7.445 1.00 1.38 N -ATOM 1215 CZ ARG A 75 -1.177 10.604 -7.930 1.00 1.76 C -ATOM 1216 NH1 ARG A 75 -1.310 11.627 -7.134 1.00 2.43 N -ATOM 1217 NH2 ARG A 75 -1.032 10.790 -9.212 1.00 2.43 N -ATOM 1231 N GLU A 76 -5.429 5.219 -7.581 1.00 0.22 N -ATOM 1232 CA GLU A 76 -6.544 4.838 -8.482 1.00 0.23 C -ATOM 1233 C GLU A 76 -7.787 4.692 -7.616 1.00 0.21 C -ATOM 1234 O GLU A 76 -8.839 5.219 -7.917 1.00 0.23 O -ATOM 1235 CB GLU A 76 -6.206 3.501 -9.129 1.00 0.24 C -ATOM 1236 CG GLU A 76 -5.555 3.723 -10.494 1.00 0.30 C -ATOM 1237 CD GLU A 76 -6.631 4.058 -11.527 1.00 0.89 C -ATOM 1238 OE1 GLU A 76 -7.781 3.734 -11.282 1.00 1.65 O -ATOM 1239 OE2 GLU A 76 -6.286 4.632 -12.547 1.00 1.48 O -ATOM 1246 N ALA A 77 -7.653 4.005 -6.512 1.00 0.18 N -ATOM 1247 CA ALA A 77 -8.796 3.857 -5.591 1.00 0.17 C -ATOM 1248 C ALA A 77 -9.143 5.259 -5.113 1.00 0.19 C -ATOM 1249 O ALA A 77 -10.294 5.632 -5.003 1.00 0.20 O -ATOM 1250 CB ALA A 77 -8.403 2.975 -4.403 1.00 0.17 C -ATOM 1256 N LYS A 78 -8.133 6.059 -4.876 1.00 0.21 N -ATOM 1257 CA LYS A 78 -8.377 7.464 -4.462 1.00 0.24 C -ATOM 1258 C LYS A 78 -9.200 8.121 -5.560 1.00 0.28 C -ATOM 1259 O LYS A 78 -9.990 9.016 -5.336 1.00 0.32 O -ATOM 1260 CB LYS A 78 -7.038 8.187 -4.372 1.00 0.26 C -ATOM 1261 CG LYS A 78 -7.077 9.218 -3.247 1.00 0.32 C -ATOM 1262 CD LYS A 78 -7.173 10.619 -3.855 1.00 0.70 C -ATOM 1263 CE LYS A 78 -7.216 11.663 -2.738 1.00 0.99 C -ATOM 1264 NZ LYS A 78 -6.353 12.821 -3.109 1.00 1.50 N -ATOM 1278 N ALA A 79 -8.984 7.664 -6.756 1.00 0.28 N -ATOM 1279 CA ALA A 79 -9.690 8.204 -7.933 1.00 0.33 C -ATOM 1280 C ALA A 79 -11.110 7.645 -7.972 1.00 0.32 C -ATOM 1281 O ALA A 79 -12.027 8.262 -8.477 1.00 0.38 O -ATOM 1282 CB ALA A 79 -8.920 7.757 -9.173 1.00 0.35 C -ATOM 1288 N GLU A 80 -11.285 6.472 -7.440 1.00 0.28 N -ATOM 1289 CA GLU A 80 -12.620 5.829 -7.425 1.00 0.29 C -ATOM 1290 C GLU A 80 -13.585 6.626 -6.544 1.00 0.37 C -ATOM 1291 O GLU A 80 -14.762 6.332 -6.476 1.00 0.68 O -ATOM 1292 CB GLU A 80 -12.466 4.417 -6.865 1.00 0.32 C -ATOM 1293 CG GLU A 80 -12.076 3.469 -7.995 1.00 0.45 C -ATOM 1294 CD GLU A 80 -13.336 2.876 -8.627 1.00 0.67 C -ATOM 1295 OE1 GLU A 80 -13.927 3.543 -9.460 1.00 1.40 O -ATOM 1296 OE2 GLU A 80 -13.688 1.764 -8.269 1.00 1.30 O -ATOM 1303 N GLY A 81 -13.098 7.621 -5.858 1.00 0.39 N -ATOM 1304 CA GLY A 81 -13.987 8.421 -4.973 1.00 0.45 C -ATOM 1305 C GLY A 81 -13.572 8.186 -3.522 1.00 0.39 C -ATOM 1306 O GLY A 81 -13.963 8.908 -2.626 1.00 0.45 O -ATOM 1310 N CYS A 82 -12.776 7.179 -3.288 1.00 0.41 N -ATOM 1311 CA CYS A 82 -12.322 6.888 -1.905 1.00 0.38 C -ATOM 1312 C CYS A 82 -11.476 8.057 -1.395 1.00 0.38 C -ATOM 1313 O CYS A 82 -10.977 8.854 -2.164 1.00 0.49 O -ATOM 1314 CB CYS A 82 -11.480 5.614 -1.920 1.00 0.39 C -ATOM 1315 SG CYS A 82 -12.566 4.168 -1.820 1.00 0.63 S -ATOM 1321 N ASP A 83 -11.316 8.173 -0.105 1.00 0.32 N -ATOM 1322 CA ASP A 83 -10.510 9.298 0.444 1.00 0.37 C -ATOM 1323 C ASP A 83 -9.188 8.769 1.009 1.00 0.36 C -ATOM 1324 O ASP A 83 -8.935 8.844 2.195 1.00 0.57 O -ATOM 1325 CB ASP A 83 -11.305 9.984 1.553 1.00 0.42 C -ATOM 1326 CG ASP A 83 -10.709 11.364 1.834 1.00 0.53 C -ATOM 1327 OD1 ASP A 83 -9.782 11.437 2.624 1.00 1.11 O -ATOM 1328 OD2 ASP A 83 -11.191 12.324 1.255 1.00 1.30 O -ATOM 1333 N ILE A 84 -8.339 8.244 0.168 1.00 0.33 N -ATOM 1334 CA ILE A 84 -7.028 7.720 0.652 1.00 0.31 C -ATOM 1335 C ILE A 84 -5.965 8.818 0.503 1.00 0.34 C -ATOM 1336 O ILE A 84 -5.289 8.905 -0.503 1.00 0.67 O -ATOM 1337 CB ILE A 84 -6.622 6.513 -0.191 1.00 0.30 C -ATOM 1338 CG1 ILE A 84 -7.546 5.345 0.117 1.00 0.50 C -ATOM 1339 CG2 ILE A 84 -5.182 6.114 0.131 1.00 0.28 C -ATOM 1340 CD1 ILE A 84 -8.049 4.762 -1.198 1.00 0.34 C -ATOM 1352 N THR A 85 -5.813 9.657 1.490 1.00 0.49 N -ATOM 1353 CA THR A 85 -4.796 10.748 1.400 1.00 0.50 C -ATOM 1354 C THR A 85 -3.430 10.156 1.047 1.00 0.47 C -ATOM 1355 O THR A 85 -2.721 9.661 1.897 1.00 0.60 O -ATOM 1356 CB THR A 85 -4.702 11.468 2.749 1.00 0.61 C -ATOM 1357 OG1 THR A 85 -5.862 12.265 2.940 1.00 0.76 O -ATOM 1358 CG2 THR A 85 -3.458 12.361 2.773 1.00 0.55 C -ATOM 1366 N ILE A 86 -3.051 10.211 -0.200 1.00 0.41 N -ATOM 1367 CA ILE A 86 -1.727 9.654 -0.602 1.00 0.40 C -ATOM 1368 C ILE A 86 -0.610 10.583 -0.118 1.00 0.44 C -ATOM 1369 O ILE A 86 -0.489 11.706 -0.564 1.00 0.59 O -ATOM 1370 CB ILE A 86 -1.665 9.540 -2.126 1.00 0.38 C -ATOM 1371 CG1 ILE A 86 -2.821 8.668 -2.620 1.00 0.74 C -ATOM 1372 CG2 ILE A 86 -0.331 8.915 -2.540 1.00 0.93 C -ATOM 1373 CD1 ILE A 86 -2.613 7.223 -2.166 1.00 0.32 C -ATOM 1385 N ILE A 87 0.212 10.123 0.786 1.00 0.39 N -ATOM 1386 CA ILE A 87 1.322 10.982 1.287 1.00 0.44 C -ATOM 1387 C ILE A 87 2.659 10.368 0.860 1.00 0.44 C -ATOM 1388 O ILE A 87 3.132 9.413 1.442 1.00 0.55 O -ATOM 1389 CB ILE A 87 1.247 11.073 2.813 1.00 0.46 C -ATOM 1390 CG1 ILE A 87 0.091 11.995 3.208 1.00 0.57 C -ATOM 1391 CG2 ILE A 87 2.556 11.640 3.362 1.00 0.55 C -ATOM 1392 CD1 ILE A 87 -0.237 11.800 4.689 1.00 0.61 C -ATOM 1404 N LEU A 88 3.259 10.902 -0.170 1.00 0.50 N -ATOM 1405 CA LEU A 88 4.552 10.348 -0.662 1.00 0.52 C -ATOM 1406 C LEU A 88 5.728 11.146 -0.093 1.00 0.56 C -ATOM 1407 O LEU A 88 5.984 12.263 -0.495 1.00 0.80 O -ATOM 1408 CB LEU A 88 4.558 10.413 -2.173 1.00 0.59 C -ATOM 1409 CG LEU A 88 3.653 9.297 -2.669 1.00 0.82 C -ATOM 1410 CD1 LEU A 88 2.691 9.851 -3.697 1.00 0.94 C -ATOM 1411 CD2 LEU A 88 4.496 8.193 -3.286 1.00 1.57 C -ATOM 1423 N SER A 89 6.445 10.581 0.841 1.00 0.55 N -ATOM 1424 CA SER A 89 7.604 11.308 1.435 1.00 0.62 C -ATOM 1425 C SER A 89 8.908 10.659 0.968 1.00 0.85 C -ATOM 1426 O SER A 89 8.935 9.445 0.852 1.00 1.41 O -ATOM 1427 CB SER A 89 7.520 11.241 2.961 1.00 0.87 C -ATOM 1428 OG SER A 89 7.246 12.538 3.473 1.00 1.64 O -ATOM 1429 OXT SER A 89 9.859 11.388 0.735 1.00 1.52 O -TER 1435 SER A 89 -MASTER 97 1 0 4 3 0 0 6 1434 1 0 7 -END diff --git a/data/1est_H.pdb b/data/1est_H.pdb deleted file mode 100644 index 4ed3c39..0000000 --- a/data/1est_H.pdb +++ /dev/null @@ -1,4228 +0,0 @@ -USER MOD reduce.3.23.130521 H: found=0, std=0, add=1752, rem=0, adj=56 -HEADER HYDROLASE 17-MAY-76 1EST -TITLE THE ATOMIC STRUCTURE OF CRYSTALLINE PORCINE PANCREATIC ELASTASE AT 2.5 -TITLE 2 ANGSTROMS RESOLUTION. COMPARISONS WITH THE STRUCTURE OF ALPHA- -TITLE 3 CHYMOTRYPSIN -COMPND MOL_ID: 1; -COMPND 2 MOLECULE: PORCINE PANCREATIC ELASTASE; -COMPND 3 CHAIN: A; -COMPND 4 EC: 3.4.21.36; -COMPND 5 ENGINEERED: YES -SOURCE MOL_ID: 1; -SOURCE 2 ORGANISM_SCIENTIFIC: SUS SCROFA; -SOURCE 3 ORGANISM_COMMON: PIG; -SOURCE 4 ORGANISM_TAXID: 9823 -KEYWDS HYDROLASE (SERINE PROTEINASE), HYDROLASE -EXPDTA X-RAY DIFFRACTION -AUTHOR L.SAWYER,D.M.SHOTTON,H.C.WATSON -REVDAT 13 24-AUG-11 1EST 1 HEADER HET HETATM HETNAM -REVDAT 13 2 1 LINK REMARK VERSN -REVDAT 12 24-FEB-09 1EST 1 VERSN -REVDAT 11 01-APR-03 1EST 1 JRNL -REVDAT 10 16-OCT-87 1EST 1 SOURCE JRNL -REVDAT 9 30-SEP-83 1EST 1 REVDAT -REVDAT 8 15-JAN-82 1EST 1 REMARK -REVDAT 7 20-APR-81 1EST 1 HELIX -REVDAT 6 31-DEC-80 1EST 1 REMARK -REVDAT 5 25-MAY-78 1EST 1 JRNL -REVDAT 4 01-NOV-77 1EST 1 COMPND SOURCE AUTHOR REMARK -REVDAT 4 2 1 FORMUL SSBOND -REVDAT 3 13-JUN-77 1EST 1 HET -REVDAT 2 03-JAN-77 1EST 2 CONECT -REVDAT 1 27-MAY-76 1EST 0 -JRNL AUTH L.SAWYER,D.M.SHOTTON,J.W.CAMPBELL,P.L.WENDELL,H.MUIRHEAD, -JRNL AUTH 2 H.C.WATSON,R.DIAMOND,R.C.LADNER -JRNL TITL THE ATOMIC STRUCTURE OF CRYSTALLINE PORCINE PANCREATIC -JRNL TITL 2 ELASTASE AT 2.5 A RESOLUTION: COMPARISONS WITH THE STRUCTURE -JRNL TITL 3 OF ALPHA-CHYMOTRYPSIN. -JRNL REF J.MOL.BIOL. V. 118 137 1978 -JRNL REFN ISSN 0022-2836 -JRNL PMID 628010 -JRNL DOI 10.1016/0022-2836(78)90412-6 -REMARK 1 -REMARK 1 REFERENCE 1 -REMARK 1 AUTH L.SAWYER,D.M.SHOTTON,H.C.WATSON -REMARK 1 TITL ATOMIC COORDINATES FOR TOSYL-ELASTASE -REMARK 1 REF BIOCHEM.BIOPHYS.RES.COMMUN. V. 53 944 1973 -REMARK 1 REFN ISSN 0006-291X -REMARK 1 REFERENCE 2 -REMARK 1 AUTH D.M.SHOTTON,B.S.HARTLEY -REMARK 1 TITL AMINO-ACID SEQUENCE OF PORCINE PANCREATIC ELASTASE AND ITS -REMARK 1 TITL 2 HOMOLOGIES WITH OTHER SERINE PROTEINASES -REMARK 1 REF NATURE V. 225 802 1970 -REMARK 1 REFN ISSN 0028-0836 -REMARK 1 REFERENCE 3 -REMARK 1 AUTH H.C.WATSON,D.M.SHOTTON,J.M.COX,H.MUIRHEAD -REMARK 1 TITL THREE-DIMENSIONAL FOURIER SYNTHESIS OF TOSYL-ELASTASE AT 3.5 -REMARK 1 TITL 2 ANGSTROMS RESOLUTION -REMARK 1 REF NATURE V. 225 806 1970 -REMARK 1 REFN ISSN 0028-0836 -REMARK 1 REFERENCE 4 -REMARK 1 AUTH D.M.SHOTTON,H.C.WATSON -REMARK 1 TITL THREE DIMENSIONAL STRUCTURE OF TOSYL-ELASTASE -REMARK 1 REF NATURE V. 225 811 1970 -REMARK 1 REFN ISSN 0028-0836 -REMARK 1 REFERENCE 5 -REMARK 1 EDIT R.J.FELDMANN -REMARK 1 REF ATLAS OF MACROMOLECULAR 233 1976 -REMARK 1 REF 2 STRUCTURE ON MICROFICHE -REMARK 1 PUBL TRACOR JITCO,INC.,ROCKVILLE,MD. -REMARK 1 REFN -REMARK 1 REFERENCE 6 -REMARK 1 EDIT M.O.DAYHOFF -REMARK 1 REF ATLAS OF PROTEIN SEQUENCE V. 5 96 1976 -REMARK 1 REF 2 AND STRUCTURE,SUPPLEMENT 2 -REMARK 1 PUBL NATIONAL BIOMEDICAL RESEARCH FOUNDATION, SILVER SPRING,MD. -REMARK 1 REFN ISSN 0-912466-05-7 -REMARK 2 -REMARK 2 RESOLUTION. 2.50 ANGSTROMS. -REMARK 3 -REMARK 3 REFINEMENT. -REMARK 3 PROGRAM : NULL -REMARK 3 AUTHORS : NULL -REMARK 3 -REMARK 3 DATA USED IN REFINEMENT. -REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.50 -REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL -REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL -REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL -REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL -REMARK 3 COMPLETENESS (WORKING+TEST) (%) : NULL -REMARK 3 NUMBER OF REFLECTIONS : NULL -REMARK 3 -REMARK 3 FIT TO DATA USED IN REFINEMENT. -REMARK 3 CROSS-VALIDATION METHOD : NULL -REMARK 3 FREE R VALUE TEST SET SELECTION : NULL -REMARK 3 R VALUE (WORKING SET) : NULL -REMARK 3 FREE R VALUE : NULL -REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL -REMARK 3 FREE R VALUE TEST SET COUNT : NULL -REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL -REMARK 3 -REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. -REMARK 3 TOTAL NUMBER OF BINS USED : NULL -REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL -REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL -REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL -REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL -REMARK 3 BIN R VALUE (WORKING SET) : NULL -REMARK 3 BIN FREE R VALUE : NULL -REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL -REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL -REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL -REMARK 3 -REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. -REMARK 3 PROTEIN ATOMS : 1822 -REMARK 3 NUCLEIC ACID ATOMS : 0 -REMARK 3 HETEROGEN ATOMS : 11 -REMARK 3 SOLVENT ATOMS : 25 -REMARK 3 -REMARK 3 B VALUES. -REMARK 3 FROM WILSON PLOT (A**2) : NULL -REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL -REMARK 3 OVERALL ANISOTROPIC B VALUE. -REMARK 3 B11 (A**2) : NULL -REMARK 3 B22 (A**2) : NULL -REMARK 3 B33 (A**2) : NULL -REMARK 3 B12 (A**2) : NULL -REMARK 3 B13 (A**2) : NULL -REMARK 3 B23 (A**2) : NULL -REMARK 3 -REMARK 3 ESTIMATED COORDINATE ERROR. -REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL -REMARK 3 ESD FROM SIGMAA (A) : NULL -REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL -REMARK 3 -REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. -REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL -REMARK 3 ESD FROM C-V SIGMAA (A) : NULL -REMARK 3 -REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. -REMARK 3 BOND LENGTHS (A) : NULL -REMARK 3 BOND ANGLES (DEGREES) : NULL -REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL -REMARK 3 IMPROPER ANGLES (DEGREES) : NULL -REMARK 3 -REMARK 3 ISOTROPIC THERMAL MODEL : NULL -REMARK 3 -REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA -REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL -REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL -REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL -REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL -REMARK 3 -REMARK 3 NCS MODEL : NULL -REMARK 3 -REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT -REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL -REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL -REMARK 3 -REMARK 3 PARAMETER FILE 1 : NULL -REMARK 3 TOPOLOGY FILE 1 : NULL -REMARK 3 -REMARK 3 OTHER REFINEMENT REMARKS: -REMARK 3 COORDINATES FOR THE 27 WATER MOLECULES AND 1 SULPHATE ION -REMARK 3 WERE TAKEN FROM THE ARTICLE CITED AS REFERENCE 1. -REMARK 4 -REMARK 4 1EST COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 -REMARK 100 -REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. -REMARK 200 -REMARK 200 EXPERIMENTAL DETAILS -REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION -REMARK 200 DATE OF DATA COLLECTION : NULL -REMARK 200 TEMPERATURE (KELVIN) : NULL -REMARK 200 PH : NULL -REMARK 200 NUMBER OF CRYSTALS USED : NULL -REMARK 200 -REMARK 200 SYNCHROTRON (Y/N) : NULL -REMARK 200 RADIATION SOURCE : NULL -REMARK 200 BEAMLINE : NULL -REMARK 200 X-RAY GENERATOR MODEL : NULL -REMARK 200 MONOCHROMATIC OR LAUE (M/L) : NULL -REMARK 200 WAVELENGTH OR RANGE (A) : NULL -REMARK 200 MONOCHROMATOR : NULL -REMARK 200 OPTICS : NULL -REMARK 200 -REMARK 200 DETECTOR TYPE : NULL -REMARK 200 DETECTOR MANUFACTURER : NULL -REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL -REMARK 200 DATA SCALING SOFTWARE : NULL -REMARK 200 -REMARK 200 NUMBER OF UNIQUE REFLECTIONS : NULL -REMARK 200 RESOLUTION RANGE HIGH (A) : NULL -REMARK 200 RESOLUTION RANGE LOW (A) : NULL -REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL -REMARK 200 -REMARK 200 OVERALL. -REMARK 200 COMPLETENESS FOR RANGE (%) : NULL -REMARK 200 DATA REDUNDANCY : NULL -REMARK 200 R MERGE (I) : NULL -REMARK 200 R SYM (I) : NULL -REMARK 200 FOR THE DATA SET : NULL -REMARK 200 -REMARK 200 IN THE HIGHEST RESOLUTION SHELL. -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL -REMARK 200 COMPLETENESS FOR SHELL (%) : NULL -REMARK 200 DATA REDUNDANCY IN SHELL : NULL -REMARK 200 R MERGE FOR SHELL (I) : NULL -REMARK 200 R SYM FOR SHELL (I) : NULL -REMARK 200 FOR SHELL : NULL -REMARK 200 -REMARK 200 DIFFRACTION PROTOCOL: NULL -REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL -REMARK 200 SOFTWARE USED: NULL -REMARK 200 STARTING MODEL: NULL -REMARK 200 -REMARK 200 REMARK: NULL -REMARK 280 -REMARK 280 CRYSTAL -REMARK 280 SOLVENT CONTENT, VS (%): 43.42 -REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.17 -REMARK 280 -REMARK 280 CRYSTALLIZATION CONDITIONS: NULL -REMARK 290 -REMARK 290 CRYSTALLOGRAPHIC SYMMETRY -REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 21 21 21 -REMARK 290 -REMARK 290 SYMOP SYMMETRY -REMARK 290 NNNMMM OPERATOR -REMARK 290 1555 X,Y,Z -REMARK 290 2555 -X+1/2,-Y,Z+1/2 -REMARK 290 3555 -X,Y+1/2,-Z+1/2 -REMARK 290 4555 X+1/2,-Y+1/2,-Z -REMARK 290 -REMARK 290 WHERE NNN -> OPERATOR NUMBER -REMARK 290 MMM -> TRANSLATION VECTOR -REMARK 290 -REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS -REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM -REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY -REMARK 290 RELATED MOLECULES. -REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 -REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 -REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 25.75000 -REMARK 290 SMTRY2 2 0.000000 -1.000000 0.000000 0.00000 -REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 37.75000 -REMARK 290 SMTRY1 3 -1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 3 0.000000 1.000000 0.000000 29.00000 -REMARK 290 SMTRY3 3 0.000000 0.000000 -1.000000 37.75000 -REMARK 290 SMTRY1 4 1.000000 0.000000 0.000000 25.75000 -REMARK 290 SMTRY2 4 0.000000 -1.000000 0.000000 29.00000 -REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 -REMARK 290 -REMARK 290 REMARK: NULL -REMARK 300 -REMARK 300 BIOMOLECULE: 1 -REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM -REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN -REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON -REMARK 300 BURIED SURFACE AREA. -REMARK 350 -REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN -REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE -REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS -REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND -REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. -REMARK 350 -REMARK 350 BIOMOLECULE: 1 -REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC -REMARK 350 APPLY THE FOLLOWING TO CHAINS: A -REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 -REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 -REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT -REMARK 500 -REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. -REMARK 500 -REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE -REMARK 500 OG SER A 195 S TSU A 247 1.45 -REMARK 500 O GLN A 75 O HOH A 272 1.92 -REMARK 500 OD1 ASN A 77 O HOH A 272 2.07 -REMARK 500 O ASN A 72 O HOH A 272 2.10 -REMARK 500 O HOH A 266 O HOH A 267 2.18 -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS -REMARK 500 -REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES -REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE -REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN -REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 STANDARD TABLE: -REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) -REMARK 500 -REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 -REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 -REMARK 500 -REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION -REMARK 500 TRP A 27 NE1 TRP A 27 CE2 -0.096 -REMARK 500 TRP A 38 NE1 TRP A 38 CE2 -0.096 -REMARK 500 TRP A 51 NE1 TRP A 51 CE2 -0.096 -REMARK 500 TRP A 94 NE1 TRP A 94 CE2 -0.096 -REMARK 500 TRP A 141 NE1 TRP A 141 CE2 -0.095 -REMARK 500 TRP A 172 NE1 TRP A 172 CE2 -0.097 -REMARK 500 TRP A 237 NE1 TRP A 237 CE2 -0.096 -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: TORSION ANGLES -REMARK 500 -REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: -REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; -REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 STANDARD TABLE: -REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) -REMARK 500 -REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- -REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 -REMARK 500 -REMARK 500 M RES CSSEQI PSI PHI -REMARK 500 ARG A 24 -47.16 -25.92 -REMARK 500 GLU A 62 79.88 -59.54 -REMARK 500 HIS A 71 -53.19 -139.06 -REMARK 500 ASN A 76 105.70 -59.25 -REMARK 500 PRO A 92 -18.69 -43.13 -REMARK 500 THR A 96 -39.57 -36.52 -REMARK 500 TYR A 101 24.49 48.03 -REMARK 500 ASN A 115 -159.95 -139.22 -REMARK 500 ASN A 133 8.79 85.71 -REMARK 500 ASP A 164 171.31 -58.49 -REMARK 500 TYR A 171 -112.76 -109.43 -REMARK 500 GLN A 192 107.73 -42.07 -REMARK 500 SER A 195 139.16 -38.08 -REMARK 500 THR A 213 107.51 -38.46 -REMARK 500 SER A 214 -70.91 -98.61 -REMARK 500 LYS A 224 72.81 -118.26 -REMARK 500 ARG A 230 86.08 -59.39 -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS -REMARK 500 -REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH -REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED -REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND -REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. -REMARK 500 MODEL OMEGA -REMARK 500 GLY A 197 PRO A 198 -147.45 -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: PLANAR GROUPS -REMARK 500 -REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL -REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE -REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN -REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS -REMARK 500 AN RMSD GREATER THAN THIS VALUE -REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; -REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 M RES CSSEQI RMS TYPE -REMARK 500 TYR A 35 0.12 SIDE CHAIN -REMARK 500 ASN A 77 0.08 SIDE CHAIN -REMARK 500 TYR A 82 0.07 SIDE CHAIN -REMARK 500 TYR A 93 0.12 SIDE CHAIN -REMARK 500 ASN A 115 0.07 SIDE CHAIN -REMARK 500 TYR A 117 0.07 SIDE CHAIN -REMARK 500 TYR A 171 0.07 SIDE CHAIN -REMARK 500 ASN A 245 0.08 SIDE CHAIN -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY -REMARK 500 -REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY -REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER -REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME; -REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; -REMARK 500 I=INSERTION CODE). -REMARK 500 -REMARK 500 M RES CSSEQI ANGLE -REMARK 500 GLU A 21 11.54 -REMARK 500 GLN A 23 14.85 -REMARK 500 LEU A 33 12.94 -REMARK 500 ARG A 36 12.22 -REMARK 500 SER A 36A 12.84 -REMARK 500 HIS A 40 11.42 -REMARK 500 CYS A 42 -11.23 -REMARK 500 LEU A 46 10.16 -REMARK 500 GLN A 49 -10.69 -REMARK 500 THR A 54 10.93 -REMARK 500 HIS A 57 -14.21 -REMARK 500 ARG A 61 12.34 -REMARK 500 THR A 64 10.42 -REMARK 500 ARG A 65A 10.76 -REMARK 500 VAL A 66 12.74 -REMARK 500 VAL A 68 10.15 -REMARK 500 GLY A 69 11.41 -REMARK 500 ASN A 72 12.10 -REMARK 500 GLU A 80 11.93 -REMARK 500 VAL A 90 12.92 -REMARK 500 HIS A 91 10.46 -REMARK 500 TRP A 94 15.11 -REMARK 500 ASN A 95 12.12 -REMARK 500 VAL A 99 -12.42 -REMARK 500 ALA A 99A -10.44 -REMARK 500 GLY A 100 -10.13 -REMARK 500 ILE A 103 11.90 -REMARK 500 ARG A 107 13.15 -REMARK 500 THR A 113 10.88 -REMARK 500 LEU A 114 12.06 -REMARK 500 SER A 116 -10.09 -REMARK 500 VAL A 118 11.28 -REMARK 500 GLY A 121 11.63 -REMARK 500 VAL A 122 11.85 -REMARK 500 ARG A 125 12.80 -REMARK 500 ALA A 126 11.24 -REMARK 500 ASN A 132 12.19 -REMARK 500 ILE A 138 13.39 -REMARK 500 TRP A 141 -10.08 -REMARK 500 THR A 147 11.77 -REMARK 500 ALA A 152 12.17 -REMARK 500 LEU A 155 13.06 -REMARK 500 TYR A 159 12.42 -REMARK 500 VAL A 163 10.50 -REMARK 500 ASP A 164 -11.62 -REMARK 500 TYR A 165 -13.20 -REMARK 500 ALA A 166 -15.64 -REMARK 500 ILE A 167 -11.58 -REMARK 500 CYS A 168 -11.77 -REMARK 500 SER A 170 11.55 -REMARK 500 -REMARK 500 THIS ENTRY HAS 78 MAIN CHAIN PLANARITY DEVIATIONS. -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 610 -REMARK 610 MISSING HETEROATOM -REMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; -REMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; -REMARK 610 I=INSERTION CODE): -REMARK 610 M RES C SSEQI -REMARK 610 SO4 A 246 -REMARK 610 TSU A 247 -REMARK 700 -REMARK 700 SHEET -REMARK 700 THE TWO SEVEN STRANDED SHEETS IN THIS STRUCTURE ARE REALLY -REMARK 700 SIX STRANDED BETA BARRELS - THIS IS DENOTED BY THE FIRST -REMARK 700 STRAND RECURRING AS THE LAST STRAND. -REMARK 800 -REMARK 800 SITE -REMARK 800 SITE_IDENTIFIER: CAT -REMARK 800 EVIDENCE_CODE: UNKNOWN -REMARK 800 SITE_DESCRIPTION: NULL -REMARK 800 -REMARK 800 SITE_IDENTIFIER: AC1 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 246 -REMARK 800 -REMARK 800 SITE_IDENTIFIER: AC2 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE TOS A 247 -DBREF 1EST A 16 245 UNP P00772 ELA1_PIG 27 266 -SEQADV 1EST ASN A 77 UNP P00772 ASP 92 CONFLICT -SEQRES 1 A 240 VAL VAL GLY GLY THR GLU ALA GLN ARG ASN SER TRP PRO -SEQRES 2 A 240 SER GLN ILE SER LEU GLN TYR ARG SER GLY SER SER TRP -SEQRES 3 A 240 ALA HIS THR CYS GLY GLY THR LEU ILE ARG GLN ASN TRP -SEQRES 4 A 240 VAL MET THR ALA ALA HIS CYS VAL ASP ARG GLU LEU THR -SEQRES 5 A 240 PHE ARG VAL VAL VAL GLY GLU HIS ASN LEU ASN GLN ASN -SEQRES 6 A 240 ASN GLY THR GLU GLN TYR VAL GLY VAL GLN LYS ILE VAL -SEQRES 7 A 240 VAL HIS PRO TYR TRP ASN THR ASP ASP VAL ALA ALA GLY -SEQRES 8 A 240 TYR ASP ILE ALA LEU LEU ARG LEU ALA GLN SER VAL THR -SEQRES 9 A 240 LEU ASN SER TYR VAL GLN LEU GLY VAL LEU PRO ARG ALA -SEQRES 10 A 240 GLY THR ILE LEU ALA ASN ASN SER PRO CYS TYR ILE THR -SEQRES 11 A 240 GLY TRP GLY LEU THR ARG THR ASN GLY GLN LEU ALA GLN -SEQRES 12 A 240 THR LEU GLN GLN ALA TYR LEU PRO THR VAL ASP TYR ALA -SEQRES 13 A 240 ILE CYS SER SER SER SER TYR TRP GLY SER THR VAL LYS -SEQRES 14 A 240 ASN SER MET VAL CYS ALA GLY GLY ASP GLY VAL ARG SER -SEQRES 15 A 240 GLY CYS GLN GLY ASP SER GLY GLY PRO LEU HIS CYS LEU -SEQRES 16 A 240 VAL ASN GLY GLN TYR ALA VAL HIS GLY VAL THR SER PHE -SEQRES 17 A 240 VAL SER ARG LEU GLY CYS ASN VAL THR ARG LYS PRO THR -SEQRES 18 A 240 VAL PHE THR ARG VAL SER ALA TYR ILE SER TRP ILE ASN -SEQRES 19 A 240 ASN VAL ILE ALA SER ASN -HET SO4 A 246 1 -HET TSU A 247 10 -HETNAM SO4 SULFATE ION -HETNAM TSU PARA-TOLUENE SULFONATE -FORMUL 2 SO4 O4 S 2- -FORMUL 3 TSU C7 H8 O3 S -FORMUL 4 HOH *25(H2 O) -HELIX 1 HA ASP A 164 SER A 170 1 7 -HELIX 2 HB TYR A 234 ASN A 245 1HELICAL TAIL AT CARBOXY END 12 -SHEET 1 A 7 SER A 29 SER A 36A 0 -SHEET 2 A 7 SER A 37 ILE A 47 -1 -SHEET 3 A 7 ASN A 50 ALA A 56 -1 -SHEET 4 A 7 ASP A 102 GLN A 110 -1 -SHEET 5 A 7 GLU A 80 HIS A 91 -1 -SHEET 6 A 7 PHE A 65 GLY A 69 -1 -SHEET 7 A 7 SER A 29 SER A 36A-1 -SHEET 1 B 7 ASN A 133 THR A 144 0 -SHEET 2 B 7 GLY A 149 VAL A 163 -1 -SHEET 3 B 7 SER A 179 VAL A 188 -1 -SHEET 4 B 7 ASN A 221 VAL A 231 -1 -SHEET 5 B 7 HIS A 210 VAL A 216 -1 -SHEET 6 B 7 SER A 195 CYS A 201 -1 -SHEET 7 B 7 ASN A 133 THR A 144 -1 -SHEET 1 C 3 GLY A 149 ALA A 152 0 -SHEET 2 C 3 TRP A 141 LEU A 143 -1 -SHEET 3 C 3 GLN A 192 ASP A 194 -1 -SSBOND *** CYS A 42 CYS A 58 1555 1555 2.03 -SSBOND *** CYS A 136 CYS A 201 1555 1555 2.04 -SSBOND *** CYS A 168 CYS A 182 1555 1555 2.03 -SSBOND *** CYS A 191 CYS A 220 1555 1555 2.03 -SITE *** CAT 3 HIS A 57 ASP A 102 SER A 195 -SITE *** AC1 1 ARG A 230 -SITE *** AC2 5 CYS A 191 GLN A 192 GLY A 193 SER A 195 -SITE *** AC2 5 SER A 214 -CRYST1 51.500 58.000 75.500 90.00 90.00 90.00 P 21 21 21 4 -ORIGX1 1.000000 0.000000 0.000000 0.00000 -ORIGX2 0.000000 1.000000 0.000000 0.00000 -ORIGX3 0.000000 0.000000 1.000000 0.00000 -SCALE1 0.019417 0.000000 0.000000 0.00000 -SCALE2 0.000000 0.017241 0.000000 0.00000 -SCALE3 0.000000 0.000000 0.013245 0.00000 -USER MOD ----------------------------------------------------------------- -USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q -USER MOD "o" means original, "f" means flipped, "180deg" is methyl default -USER MOD "!" flags a clash with an overlap of 0.40A or greater -USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip -USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 -USER MOD Single : A 26 SER OG : rot -4:sc= -1.68! -USER MOD Single : A 29 SER OG : rot 180:sc= 0 -USER MOD Single : A 32 SER OG : rot 68:sc= 0.554 -USER MOD Single : A 35 TYR OH : rot 180:sc= 0 -USER MOD Single : A 36ASER OG : rot 180:sc= 0 -USER MOD Single : A 36CSER OG : rot 180:sc= 0 -USER MOD Single : A 37 SER OG : rot 180:sc= 0 -USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 -USER MOD Single : A 45 THR OG1 : rot 99:sc= 0.745 -USER MOD Single : A 53 MET CE :methyl 159:sc= -0.142 (180deg=-0.875) -USER MOD Single : A 54 THR OG1 : rot 91:sc= 0.295 -USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 -USER MOD Single : A 79 THR OG1 : rot 79:sc= 1.83 -USER MOD Single : A 82 TYR OH : rot 180:sc= 0 -USER MOD Single : A 87 LYS NZ :NH3+ 143:sc= -0.0763 (180deg=-0.498) -USER MOD Single : A 93 TYR OH : rot 180:sc= 0 -USER MOD Single : A 96 THR OG1 : rot -93:sc= 0.152 -USER MOD Single : A 101 TYR OH : rot 180:sc= 0 -USER MOD Single : A 111 SER OG : rot 180:sc= -0.256 -USER MOD Single : A 113 THR OG1 : rot 180:sc= 0 -USER MOD Single : A 116 SER OG : rot 180:sc= 0.00357 -USER MOD Single : A 117 TYR OH : rot 180:sc= 0 -USER MOD Single : A 128 THR OG1 : rot 86:sc= 0.373 -USER MOD Single : A 134 SER OG : rot 88:sc= 0.895 -USER MOD Single : A 137 TYR OH : rot 180:sc= 0 -USER MOD Single : A 139 THR OG1 : rot 87:sc= 0.811 -USER MOD Single : A 144 THR OG1 : rot 180:sc= 0 -USER MOD Single : A 147 THR OG1 : rot 91:sc= 0.109 -USER MOD Single : A 154 THR OG1 : rot -170:sc= 0 -USER MOD Single : A 159 TYR OH : rot 180:sc= 0 -USER MOD Single : A 162 THR OG1 : rot 148:sc= 0.436 -USER MOD Single : A 165 TYR OH : rot 180:sc= 0 -USER MOD Single : A 169 SER OG : rot -76:sc= 0.525 -USER MOD Single : A 170 SER OG : rot 82:sc= 0.252 -USER MOD Single : A 171 TYR OH : rot 180:sc= 0 -USER MOD Single : A 171ASER OG : rot 180:sc= 0 -USER MOD Single : A 171BSER OG : rot 180:sc= 0 -USER MOD Single : A 174 SER OG : rot 180:sc= 0 -USER MOD Single : A 175 THR OG1 : rot 180:sc= 0 -USER MOD Single : A 177 LYS NZ :NH3+ -131:sc= 0.427 (180deg=-0.121) -USER MOD Single : A 179 SER OG : rot 121:sc= 0.293 -USER MOD Single : A 180 MET CE :methyl -126:sc= -0.0492 (180deg=-0.226) -USER MOD Single : A 189 SER OG : rot 93:sc= 0.218 -USER MOD Single : A 207 TYR OH : rot 180:sc= 0 -USER MOD Single : A 213 THR OG1 : rot -37:sc= 1.05 -USER MOD Single : A 214 SER OG : rot 57:sc= 1.17 -USER MOD Single : A 217 SER OG : rot 180:sc= 0.144 -USER MOD Single : A 222 THR OG1 : rot 180:sc= 0.0374 -USER MOD Single : A 224 LYS NZ :NH3+ -119:sc= 0.8 (180deg=-0.552) -USER MOD Single : A 226 THR OG1 : rot 116:sc= 0.129 -USER MOD Single : A 229 THR OG1 : rot 179:sc= 0.794 -USER MOD Single : A 232 SER OG : rot -173:sc= 0.928 -USER MOD Single : A 234 TYR OH : rot -5:sc= 1.75 -USER MOD Single : A 236 SER OG : rot 180:sc= 0 -USER MOD Single : A 244 SER OG : rot -17:sc= 0.315 -USER MOD ----------------------------------------------------------------- -ATOM 1 N VAL A 16 -10.259 32.951 35.052 1.00 0.00 N -ATOM 2 CA VAL A 16 -11.137 33.755 35.924 1.00 0.00 C -ATOM 3 C VAL A 16 -12.287 34.427 35.174 1.00 0.00 C -ATOM 4 O VAL A 16 -12.049 35.172 34.215 1.00 0.00 O -ATOM 5 CB VAL A 16 -10.330 34.815 36.679 1.00 0.00 C -ATOM 6 CG1 VAL A 16 -11.217 35.815 37.418 1.00 0.00 C -ATOM 7 CG2 VAL A 16 -9.287 34.204 37.610 1.00 0.00 C -ATOM 0 HA VAL A 16 -11.531 33.129 36.552 1.00 0.00 H new -ATOM 0 HB VAL A 16 -9.849 35.311 35.998 1.00 0.00 H new -ATOM 0 HG11 VAL A 16 -10.661 36.463 37.878 1.00 0.00 H new -ATOM 0 HG12 VAL A 16 -11.788 36.274 36.782 1.00 0.00 H new -ATOM 0 HG13 VAL A 16 -11.767 35.345 38.064 1.00 0.00 H new -ATOM 0 HG21 VAL A 16 -8.804 34.912 38.064 1.00 0.00 H new -ATOM 0 HG22 VAL A 16 -9.728 33.642 38.266 1.00 0.00 H new -ATOM 0 HG23 VAL A 16 -8.665 33.669 37.093 1.00 0.00 H new -ATOM 8 N VAL A 17 -13.481 33.908 35.414 1.00 0.00 N -ATOM 9 CA VAL A 17 -14.699 34.440 34.794 1.00 0.00 C -ATOM 10 C VAL A 17 -15.260 35.626 35.578 1.00 0.00 C -ATOM 11 O VAL A 17 -15.222 35.610 36.815 1.00 0.00 O -ATOM 12 CB VAL A 17 -15.762 33.344 34.723 1.00 0.00 C -ATOM 13 CG1 VAL A 17 -17.005 33.814 33.973 1.00 0.00 C -ATOM 14 CG2 VAL A 17 -15.212 32.055 34.119 1.00 0.00 C -ATOM 0 H VAL A 17 -13.615 33.239 35.938 1.00 0.00 H new -ATOM 0 HA VAL A 17 -14.466 34.744 33.903 1.00 0.00 H new -ATOM 0 HB VAL A 17 -16.024 33.148 35.636 1.00 0.00 H new -ATOM 0 HG11 VAL A 17 -17.658 33.097 33.946 1.00 0.00 H new -ATOM 0 HG12 VAL A 17 -17.387 34.581 34.428 1.00 0.00 H new -ATOM 0 HG13 VAL A 17 -16.762 34.063 33.068 1.00 0.00 H new -ATOM 0 HG21 VAL A 17 -15.913 31.386 34.091 1.00 0.00 H new -ATOM 0 HG22 VAL A 17 -14.895 32.229 33.219 1.00 0.00 H new -ATOM 0 HG23 VAL A 17 -14.477 31.730 34.663 1.00 0.00 H new -ATOM 15 N GLY A 18 -15.443 36.724 34.861 1.00 0.00 N -ATOM 16 CA GLY A 18 -16.037 37.948 35.413 1.00 0.00 C -ATOM 17 C GLY A 18 -15.026 38.773 36.201 1.00 0.00 C -ATOM 18 O GLY A 18 -15.376 39.402 37.208 1.00 0.00 O -ATOM 0 H GLY A 18 -15.226 36.787 34.031 1.00 0.00 H new -ATOM 0 HA2 GLY A 18 -16.397 38.485 34.690 1.00 0.00 H new -ATOM 0 HA3 GLY A 18 -16.781 37.713 35.990 1.00 0.00 H new -ATOM 19 N GLY A 19 -13.769 38.571 35.852 1.00 0.00 N -ATOM 20 CA GLY A 19 -12.655 39.253 36.520 1.00 0.00 C -ATOM 21 C GLY A 19 -12.114 40.455 35.749 1.00 0.00 C -ATOM 22 O GLY A 19 -12.694 40.856 34.732 1.00 0.00 O -ATOM 0 H GLY A 19 -13.528 38.037 35.223 1.00 0.00 H new -ATOM 0 HA2 GLY A 19 -12.947 39.547 37.397 1.00 0.00 H new -ATOM 0 HA3 GLY A 19 -11.935 38.618 36.659 1.00 0.00 H new -ATOM 23 N THR A 20 -11.258 41.186 36.443 1.00 0.00 N -ATOM 24 CA THR A 20 -10.574 42.377 35.920 1.00 0.00 C -ATOM 25 C THR A 20 -9.071 42.141 35.834 1.00 0.00 C -ATOM 26 O THR A 20 -8.543 41.280 36.544 1.00 0.00 O -ATOM 27 CB THR A 20 -10.786 43.548 36.874 1.00 0.00 C -ATOM 28 OG1 THR A 20 -10.138 43.250 38.107 1.00 0.00 O -ATOM 29 CG2 THR A 20 -12.263 43.850 37.119 1.00 0.00 C -ATOM 0 H THR A 20 -11.047 41.005 37.257 1.00 0.00 H new -ATOM 0 HA THR A 20 -10.937 42.565 35.040 1.00 0.00 H new -ATOM 0 HB THR A 20 -10.406 44.342 36.466 1.00 0.00 H new -ATOM 0 HG1 THR A 20 -10.246 43.889 38.642 1.00 0.00 H new -ATOM 0 HG21 THR A 20 -12.343 44.599 37.730 1.00 0.00 H new -ATOM 0 HG22 THR A 20 -12.692 44.071 36.278 1.00 0.00 H new -ATOM 0 HG23 THR A 20 -12.693 43.071 37.506 1.00 0.00 H new -ATOM 30 N GLU A 21 -8.392 43.011 35.118 1.00 0.00 N -ATOM 31 CA GLU A 21 -6.935 42.915 35.001 1.00 0.00 C -ATOM 32 C GLU A 21 -6.232 43.483 36.230 1.00 0.00 C -ATOM 33 O GLU A 21 -6.739 44.437 36.834 1.00 0.00 O -ATOM 34 CB GLU A 21 -6.452 43.624 33.735 1.00 0.00 C -ATOM 35 CG GLU A 21 -4.946 43.473 33.523 1.00 0.00 C -ATOM 36 CD GLU A 21 -4.544 44.110 32.197 1.00 0.00 C -ATOM 37 OE1 GLU A 21 -3.364 44.438 32.021 1.00 0.00 O -ATOM 38 OE2 GLU A 21 -5.359 44.116 31.265 1.00 0.00 O -ATOM 0 H GLU A 21 -8.745 43.667 34.689 1.00 0.00 H new -ATOM 0 HA GLU A 21 -6.707 41.974 34.941 1.00 0.00 H new -ATOM 0 HB2 GLU A 21 -6.922 43.265 32.966 1.00 0.00 H new -ATOM 0 HB3 GLU A 21 -6.676 44.566 33.789 1.00 0.00 H new -ATOM 0 HG2 GLU A 21 -4.465 43.894 34.252 1.00 0.00 H new -ATOM 0 HG3 GLU A 21 -4.703 42.534 33.527 1.00 0.00 H new -ATOM 39 N ALA A 22 -5.390 42.636 36.799 1.00 0.00 N -ATOM 40 CA ALA A 22 -4.582 42.981 37.976 1.00 0.00 C -ATOM 41 C ALA A 22 -3.391 43.878 37.645 1.00 0.00 C -ATOM 42 O ALA A 22 -3.167 44.215 36.476 1.00 0.00 O -ATOM 43 CB ALA A 22 -4.068 41.701 38.631 1.00 0.00 C -ATOM 0 H ALA A 22 -5.264 41.834 36.515 1.00 0.00 H new -ATOM 0 HA ALA A 22 -5.160 43.477 38.577 1.00 0.00 H new -ATOM 0 HB1 ALA A 22 -3.534 41.927 39.409 1.00 0.00 H new -ATOM 0 HB2 ALA A 22 -4.820 41.152 38.904 1.00 0.00 H new -ATOM 0 HB3 ALA A 22 -3.523 41.209 37.997 1.00 0.00 H new -ATOM 44 N GLN A 23 -2.879 44.510 38.687 1.00 0.00 N -ATOM 45 CA GLN A 23 -1.679 45.347 38.576 1.00 0.00 C -ATOM 46 C GLN A 23 -0.441 44.522 38.914 1.00 0.00 C -ATOM 47 O GLN A 23 -0.596 43.516 39.619 1.00 0.00 O -ATOM 48 CB GLN A 23 -1.783 46.525 39.539 1.00 0.00 C -ATOM 49 CG GLN A 23 -3.090 47.296 39.372 1.00 0.00 C -ATOM 50 CD GLN A 23 -3.235 48.278 40.530 1.00 0.00 C -ATOM 51 OE1 GLN A 23 -2.506 48.158 41.523 1.00 0.00 O -ATOM 52 NE2 GLN A 23 -4.377 48.949 40.540 1.00 0.00 N -ATOM 0 H GLN A 23 -3.210 44.471 39.480 1.00 0.00 H new -ATOM 0 HA GLN A 23 -1.606 45.679 37.667 1.00 0.00 H new -ATOM 0 HB2 GLN A 23 -1.715 46.202 40.451 1.00 0.00 H new -ATOM 0 HB3 GLN A 23 -1.035 47.125 39.394 1.00 0.00 H new -ATOM 0 HG2 GLN A 23 -3.093 47.771 38.526 1.00 0.00 H new -ATOM 0 HG3 GLN A 23 -3.842 46.683 39.356 1.00 0.00 H new -ATOM 0 HE21 GLN A 23 -4.850 49.004 39.824 1.00 0.00 H new -ATOM 0 HE22 GLN A 23 -4.646 49.329 41.263 1.00 0.00 H new -ATOM 53 N ARG A 24 0.505 44.620 37.993 1.00 0.00 N -ATOM 54 CA ARG A 24 1.801 43.917 38.007 1.00 0.00 C -ATOM 55 C ARG A 24 2.325 43.520 39.384 1.00 0.00 C -ATOM 56 O ARG A 24 2.640 42.348 39.625 1.00 0.00 O -ATOM 57 CB ARG A 24 2.871 44.754 37.315 1.00 0.00 C -ATOM 58 CG ARG A 24 2.542 45.005 35.849 1.00 0.00 C -ATOM 59 CD ARG A 24 3.725 45.613 35.101 1.00 0.00 C -ATOM 60 NE ARG A 24 3.387 45.759 33.679 1.00 0.00 N -ATOM 61 CZ ARG A 24 3.728 44.873 32.754 1.00 0.00 C -ATOM 62 NH1 ARG A 24 3.381 45.074 31.493 1.00 0.00 N -ATOM 63 NH2 ARG A 24 4.480 43.829 33.071 1.00 0.00 N -ATOM 0 H ARG A 24 0.413 45.123 37.302 1.00 0.00 H new -ATOM 0 HA ARG A 24 1.621 43.090 37.533 1.00 0.00 H new -ATOM 0 HB2 ARG A 24 2.963 45.603 37.775 1.00 0.00 H new -ATOM 0 HB3 ARG A 24 3.727 44.302 37.380 1.00 0.00 H new -ATOM 0 HG2 ARG A 24 2.287 44.170 35.427 1.00 0.00 H new -ATOM 0 HG3 ARG A 24 1.778 45.600 35.786 1.00 0.00 H new -ATOM 0 HD2 ARG A 24 3.949 46.477 35.480 1.00 0.00 H new -ATOM 0 HD3 ARG A 24 4.507 45.048 35.201 1.00 0.00 H new -ATOM 0 HE ARG A 24 2.945 46.455 33.434 1.00 0.00 H new -ATOM 0 HH11 ARG A 24 2.936 45.777 31.276 1.00 0.00 H new -ATOM 0 HH12 ARG A 24 3.601 44.501 30.890 1.00 0.00 H new -ATOM 0 HH21 ARG A 24 4.750 43.723 33.881 1.00 0.00 H new -ATOM 0 HH22 ARG A 24 4.698 43.257 32.467 1.00 0.00 H new -ATOM 64 N ASN A 25 2.272 44.472 40.288 1.00 0.00 N -ATOM 65 CA ASN A 25 2.844 44.312 41.628 1.00 0.00 C -ATOM 66 C ASN A 25 1.838 43.861 42.681 1.00 0.00 C -ATOM 67 O ASN A 25 2.178 43.817 43.870 1.00 0.00 O -ATOM 68 CB ASN A 25 3.524 45.606 42.077 1.00 0.00 C -ATOM 69 CG ASN A 25 2.528 46.763 42.179 1.00 0.00 C -ATOM 70 OD1 ASN A 25 1.429 46.720 41.609 1.00 0.00 O -ATOM 71 ND2 ASN A 25 3.067 47.887 42.623 1.00 0.00 N -ATOM 0 H ASN A 25 1.904 45.237 40.152 1.00 0.00 H new -ATOM 0 HA ASN A 25 3.498 43.600 41.552 1.00 0.00 H new -ATOM 0 HB2 ASN A 25 3.948 45.467 42.938 1.00 0.00 H new -ATOM 0 HB3 ASN A 25 4.226 45.838 41.449 1.00 0.00 H new -ATOM 0 HD21 ASN A 25 2.651 48.633 42.521 1.00 0.00 H new -ATOM 0 HD22 ASN A 25 3.833 47.872 43.014 1.00 0.00 H new -ATOM 72 N SER A 26 0.582 43.847 42.266 1.00 0.00 N -ATOM 73 CA SER A 26 -0.518 43.480 43.173 1.00 0.00 C -ATOM 74 C SER A 26 -0.368 42.129 43.863 1.00 0.00 C -ATOM 75 O SER A 26 -0.370 42.071 45.099 1.00 0.00 O -ATOM 76 CB SER A 26 -1.882 43.549 42.494 1.00 0.00 C -ATOM 77 OG SER A 26 -2.162 44.895 42.138 1.00 0.00 O -ATOM 0 H SER A 26 0.336 44.045 41.466 1.00 0.00 H new -ATOM 0 HA SER A 26 -0.462 44.155 43.867 1.00 0.00 H new -ATOM 0 HB2 SER A 26 -1.890 42.986 41.704 1.00 0.00 H new -ATOM 0 HB3 SER A 26 -2.569 43.212 43.090 1.00 0.00 H new -ATOM 0 HG SER A 26 -1.547 45.393 42.420 1.00 0.00 H new -ATOM 78 N TRP A 27 -0.248 41.075 43.071 1.00 0.00 N -ATOM 79 CA TRP A 27 -0.233 39.708 43.628 1.00 0.00 C -ATOM 80 C TRP A 27 1.037 38.911 43.317 1.00 0.00 C -ATOM 81 O TRP A 27 0.990 37.980 42.504 1.00 0.00 O -ATOM 82 CB TRP A 27 -1.440 38.922 43.101 1.00 0.00 C -ATOM 83 CG TRP A 27 -2.766 39.699 43.206 1.00 0.00 C -ATOM 84 CD1 TRP A 27 -3.503 40.259 42.222 1.00 0.00 C -ATOM 85 CD2 TRP A 27 -3.466 39.982 44.381 1.00 0.00 C -ATOM 86 NE1 TRP A 27 -4.637 40.852 42.742 1.00 0.00 N -ATOM 87 CE2 TRP A 27 -4.636 40.690 44.007 1.00 0.00 C -ATOM 88 CE3 TRP A 27 -3.197 39.675 45.706 1.00 0.00 C -ATOM 89 CZ2 TRP A 27 -5.610 41.078 44.912 1.00 0.00 C -ATOM 90 CZ3 TRP A 27 -4.164 40.093 46.631 1.00 0.00 C -ATOM 91 CH2 TRP A 27 -5.333 40.764 46.248 1.00 0.00 C -ATOM 0 H TRP A 27 -0.174 41.117 42.215 1.00 0.00 H new -ATOM 0 HA TRP A 27 -0.267 39.819 44.591 1.00 0.00 H new -ATOM 0 HB2 TRP A 27 -1.284 38.685 42.173 1.00 0.00 H new -ATOM 0 HB3 TRP A 27 -1.519 38.092 43.596 1.00 0.00 H new -ATOM 0 HD1 TRP A 27 -3.278 40.247 41.320 1.00 0.00 H new -ATOM 0 HE1 TRP A 27 -5.242 41.262 42.289 1.00 0.00 H new -ATOM 0 HE3 TRP A 27 -2.427 39.222 45.964 1.00 0.00 H new -ATOM 0 HZ2 TRP A 27 -6.389 41.514 44.652 1.00 0.00 H new -ATOM 0 HZ3 TRP A 27 -4.024 39.918 47.534 1.00 0.00 H new -ATOM 0 HH2 TRP A 27 -5.946 41.009 46.903 1.00 0.00 H new -ATOM 92 N PRO A 28 2.105 39.137 44.072 1.00 0.00 N -ATOM 93 CA PRO A 28 3.462 38.827 43.585 1.00 0.00 C -ATOM 94 C PRO A 28 3.951 37.452 44.037 1.00 0.00 C -ATOM 95 O PRO A 28 5.091 37.072 43.744 1.00 0.00 O -ATOM 96 CB PRO A 28 4.352 39.918 44.167 1.00 0.00 C -ATOM 97 CG PRO A 28 3.678 40.282 45.474 1.00 0.00 C -ATOM 98 CD PRO A 28 2.191 40.100 45.194 1.00 0.00 C -ATOM 0 HA PRO A 28 3.477 38.802 42.615 1.00 0.00 H new -ATOM 0 HB2 PRO A 28 5.257 39.599 44.311 1.00 0.00 H new -ATOM 0 HB3 PRO A 28 4.411 40.683 43.573 1.00 0.00 H new -ATOM 0 HG2 PRO A 28 3.975 39.708 46.197 1.00 0.00 H new -ATOM 0 HG3 PRO A 28 3.880 41.194 45.735 1.00 0.00 H new -ATOM 0 HD2 PRO A 28 1.728 39.763 45.977 1.00 0.00 H new -ATOM 0 HD3 PRO A 28 1.775 40.945 44.960 1.00 0.00 H new -ATOM 99 N SER A 29 3.007 36.647 44.490 1.00 0.00 N -ATOM 100 CA SER A 29 3.290 35.270 44.914 1.00 0.00 C -ATOM 101 C SER A 29 2.720 34.280 43.905 1.00 0.00 C -ATOM 102 O SER A 29 2.803 33.062 44.106 1.00 0.00 O -ATOM 103 CB SER A 29 2.677 35.000 46.283 1.00 0.00 C -ATOM 104 OG SER A 29 1.261 35.078 46.174 1.00 0.00 O -ATOM 0 H SER A 29 2.181 36.875 44.564 1.00 0.00 H new -ATOM 0 HA SER A 29 4.252 35.160 44.966 1.00 0.00 H new -ATOM 0 HB2 SER A 29 2.942 34.123 46.603 1.00 0.00 H new -ATOM 0 HB3 SER A 29 3.000 35.647 46.929 1.00 0.00 H new -ATOM 0 HG SER A 29 0.913 34.929 46.924 1.00 0.00 H new -ATOM 105 N GLN A 30 1.878 34.847 43.056 1.00 0.00 N -ATOM 106 CA GLN A 30 1.218 34.136 41.952 1.00 0.00 C -ATOM 107 C GLN A 30 2.220 33.621 40.921 1.00 0.00 C -ATOM 108 O GLN A 30 3.148 34.352 40.554 1.00 0.00 O -ATOM 109 CB GLN A 30 0.244 35.098 41.267 1.00 0.00 C -ATOM 110 CG GLN A 30 -0.429 34.532 40.014 1.00 0.00 C -ATOM 111 CD GLN A 30 -1.427 33.438 40.381 1.00 0.00 C -ATOM 112 OE1 GLN A 30 -2.577 33.754 40.712 1.00 0.00 O -ATOM 113 NE2 GLN A 30 -1.104 32.238 39.921 1.00 0.00 N -ATOM 0 H GLN A 30 1.663 35.679 43.100 1.00 0.00 H new -ATOM 0 HA GLN A 30 0.753 33.368 42.320 1.00 0.00 H new -ATOM 0 HB2 GLN A 30 -0.443 35.352 41.903 1.00 0.00 H new -ATOM 0 HB3 GLN A 30 0.721 35.907 41.027 1.00 0.00 H new -ATOM 0 HG2 GLN A 30 -0.884 35.244 39.537 1.00 0.00 H new -ATOM 0 HG3 GLN A 30 0.244 34.174 39.414 1.00 0.00 H new -ATOM 0 HE21 GLN A 30 -0.290 32.066 39.704 1.00 0.00 H new -ATOM 0 HE22 GLN A 30 -1.708 31.632 39.840 1.00 0.00 H new -ATOM 114 N ILE A 31 2.221 32.305 40.748 1.00 0.00 N -ATOM 115 CA ILE A 31 3.075 31.681 39.725 1.00 0.00 C -ATOM 116 C ILE A 31 2.292 30.995 38.608 1.00 0.00 C -ATOM 117 O ILE A 31 1.109 30.671 38.776 1.00 0.00 O -ATOM 118 CB ILE A 31 4.122 30.740 40.341 1.00 0.00 C -ATOM 119 CG1 ILE A 31 3.571 29.438 40.928 1.00 0.00 C -ATOM 120 CG2 ILE A 31 4.985 31.461 41.370 1.00 0.00 C -ATOM 121 CD1 ILE A 31 3.559 28.258 39.953 1.00 0.00 C -ATOM 0 H ILE A 31 1.742 31.755 41.204 1.00 0.00 H new -ATOM 0 HA ILE A 31 3.549 32.416 39.305 1.00 0.00 H new -ATOM 0 HB ILE A 31 4.668 30.470 39.586 1.00 0.00 H new -ATOM 0 HG12 ILE A 31 4.101 29.197 41.704 1.00 0.00 H new -ATOM 0 HG13 ILE A 31 2.666 29.595 41.240 1.00 0.00 H new -ATOM 0 HG21 ILE A 31 5.634 30.842 41.739 1.00 0.00 H new -ATOM 0 HG22 ILE A 31 5.449 32.199 40.944 1.00 0.00 H new -ATOM 0 HG23 ILE A 31 4.422 31.802 42.083 1.00 0.00 H new -ATOM 0 HD11 ILE A 31 3.198 27.475 40.397 1.00 0.00 H new -ATOM 0 HD12 ILE A 31 3.007 28.477 39.186 1.00 0.00 H new -ATOM 0 HD13 ILE A 31 4.464 28.073 39.657 1.00 0.00 H new -ATOM 122 N SER A 32 2.969 30.831 37.482 1.00 0.00 N -ATOM 123 CA SER A 32 2.433 30.097 36.330 1.00 0.00 C -ATOM 124 C SER A 32 3.102 28.739 36.138 1.00 0.00 C -ATOM 125 O SER A 32 4.335 28.663 36.069 1.00 0.00 O -ATOM 126 CB SER A 32 2.597 30.905 35.049 1.00 0.00 C -ATOM 127 OG SER A 32 2.185 30.090 33.955 1.00 0.00 O -ATOM 0 H SER A 32 3.761 31.143 37.357 1.00 0.00 H new -ATOM 0 HA SER A 32 1.492 29.952 36.517 1.00 0.00 H new -ATOM 0 HB2 SER A 32 2.063 31.714 35.088 1.00 0.00 H new -ATOM 0 HB3 SER A 32 3.521 31.180 34.938 1.00 0.00 H new -ATOM 0 HG SER A 32 1.356 29.964 33.996 1.00 0.00 H new -ATOM 128 N LEU A 33 2.315 27.710 36.387 1.00 0.00 N -ATOM 129 CA LEU A 33 2.749 26.318 36.213 1.00 0.00 C -ATOM 130 C LEU A 33 2.512 25.861 34.778 1.00 0.00 C -ATOM 131 O LEU A 33 1.385 25.991 34.280 1.00 0.00 O -ATOM 132 CB LEU A 33 1.993 25.403 37.177 1.00 0.00 C -ATOM 133 CG LEU A 33 2.471 23.953 37.115 1.00 0.00 C -ATOM 134 CD1 LEU A 33 3.951 23.827 37.474 1.00 0.00 C -ATOM 135 CD2 LEU A 33 1.605 23.034 37.974 1.00 0.00 C -ATOM 0 H LEU A 33 1.505 27.790 36.665 1.00 0.00 H new -ATOM 0 HA LEU A 33 3.698 26.268 36.406 1.00 0.00 H new -ATOM 0 HB2 LEU A 33 2.099 25.736 38.082 1.00 0.00 H new -ATOM 0 HB3 LEU A 33 1.046 25.436 36.972 1.00 0.00 H new -ATOM 0 HG LEU A 33 2.374 23.662 36.195 1.00 0.00 H new -ATOM 0 HD11 LEU A 33 4.218 22.896 37.424 1.00 0.00 H new -ATOM 0 HD12 LEU A 33 4.481 24.349 36.851 1.00 0.00 H new -ATOM 0 HD13 LEU A 33 4.095 24.156 38.375 1.00 0.00 H new -ATOM 0 HD21 LEU A 33 1.936 22.125 37.911 1.00 0.00 H new -ATOM 0 HD22 LEU A 33 1.640 23.327 38.898 1.00 0.00 H new -ATOM 0 HD23 LEU A 33 0.688 23.066 37.659 1.00 0.00 H new -ATOM 136 N GLN A 34 3.622 25.845 34.056 1.00 0.00 N -ATOM 137 CA GLN A 34 3.644 25.487 32.634 1.00 0.00 C -ATOM 138 C GLN A 34 4.269 24.125 32.346 1.00 0.00 C -ATOM 139 O GLN A 34 5.120 23.668 33.115 1.00 0.00 O -ATOM 140 CB GLN A 34 4.409 26.561 31.866 1.00 0.00 C -ATOM 141 CG GLN A 34 3.772 27.932 32.068 1.00 0.00 C -ATOM 142 CD GLN A 34 4.553 28.999 31.308 1.00 0.00 C -ATOM 143 OE1 GLN A 34 5.676 28.747 30.855 1.00 0.00 O -ATOM 144 NE2 GLN A 34 4.030 30.214 31.373 1.00 0.00 N -ATOM 0 H GLN A 34 4.395 26.043 34.376 1.00 0.00 H new -ATOM 0 HA GLN A 34 2.719 25.430 32.347 1.00 0.00 H new -ATOM 0 HB2 GLN A 34 5.332 26.582 32.164 1.00 0.00 H new -ATOM 0 HB3 GLN A 34 4.421 26.342 30.921 1.00 0.00 H new -ATOM 0 HG2 GLN A 34 2.852 27.916 31.761 1.00 0.00 H new -ATOM 0 HG3 GLN A 34 3.752 28.150 33.013 1.00 0.00 H new -ATOM 0 HE21 GLN A 34 3.242 30.326 31.699 1.00 0.00 H new -ATOM 0 HE22 GLN A 34 4.478 30.891 31.089 1.00 0.00 H new -ATOM 145 N TYR A 35 3.686 23.426 31.378 1.00 0.00 N -ATOM 146 CA TYR A 35 4.229 22.144 30.897 1.00 0.00 C -ATOM 147 C TYR A 35 4.737 22.223 29.458 1.00 0.00 C -ATOM 148 O TYR A 35 4.328 23.120 28.709 1.00 0.00 O -ATOM 149 CB TYR A 35 3.283 20.951 31.104 1.00 0.00 C -ATOM 150 CG TYR A 35 2.055 20.947 30.176 1.00 0.00 C -ATOM 151 CD1 TYR A 35 0.923 21.666 30.518 1.00 0.00 C -ATOM 152 CD2 TYR A 35 2.058 20.178 29.022 1.00 0.00 C -ATOM 153 CE1 TYR A 35 -0.198 21.663 29.679 1.00 0.00 C -ATOM 154 CE2 TYR A 35 0.942 20.168 28.177 1.00 0.00 C -ATOM 155 CZ TYR A 35 -0.187 20.917 28.503 1.00 0.00 C -ATOM 156 OH TYR A 35 -1.064 21.265 27.496 1.00 0.00 O -ATOM 0 H TYR A 35 2.966 23.675 30.978 1.00 0.00 H new -ATOM 0 HA TYR A 35 4.998 21.972 31.463 1.00 0.00 H new -ATOM 0 HB2 TYR A 35 3.781 20.130 30.968 1.00 0.00 H new -ATOM 0 HB3 TYR A 35 2.979 20.949 32.025 1.00 0.00 H new -ATOM 0 HD1 TYR A 35 0.907 22.154 31.310 1.00 0.00 H new -ATOM 0 HD2 TYR A 35 2.805 19.667 28.808 1.00 0.00 H new -ATOM 0 HE1 TYR A 35 -0.950 22.160 29.907 1.00 0.00 H new -ATOM 0 HE2 TYR A 35 0.954 19.661 27.397 1.00 0.00 H new -ATOM 0 HH TYR A 35 -0.962 20.746 26.844 1.00 0.00 H new -ATOM 157 N ARG A 36 5.835 21.527 29.216 1.00 0.00 N -ATOM 158 CA ARG A 36 6.459 21.579 27.889 1.00 0.00 C -ATOM 159 C ARG A 36 5.694 20.809 26.819 1.00 0.00 C -ATOM 160 O ARG A 36 5.580 19.580 26.904 1.00 0.00 O -ATOM 161 CB ARG A 36 7.934 21.187 27.899 1.00 0.00 C -ATOM 162 CG ARG A 36 8.508 21.235 26.483 1.00 0.00 C -ATOM 163 CD ARG A 36 10.011 20.975 26.431 1.00 0.00 C -ATOM 164 NE ARG A 36 10.720 22.210 26.064 1.00 0.00 N -ATOM 165 CZ ARG A 36 11.865 22.583 26.617 1.00 0.00 C -ATOM 166 NH1 ARG A 36 12.449 23.705 26.225 1.00 0.00 N -ATOM 167 NH2 ARG A 36 12.546 21.719 27.355 1.00 0.00 N -ATOM 0 H ARG A 36 6.234 21.025 29.789 1.00 0.00 H new -ATOM 0 HA ARG A 36 6.413 22.516 27.643 1.00 0.00 H new -ATOM 0 HB2 ARG A 36 8.431 21.788 28.476 1.00 0.00 H new -ATOM 0 HB3 ARG A 36 8.035 20.294 28.265 1.00 0.00 H new -ATOM 0 HG2 ARG A 36 8.053 20.577 25.934 1.00 0.00 H new -ATOM 0 HG3 ARG A 36 8.323 22.105 26.095 1.00 0.00 H new -ATOM 0 HD2 ARG A 36 10.322 20.658 27.293 1.00 0.00 H new -ATOM 0 HD3 ARG A 36 10.204 20.277 25.785 1.00 0.00 H new -ATOM 0 HE ARG A 36 10.374 22.715 25.460 1.00 0.00 H new -ATOM 0 HH11 ARG A 36 12.085 24.188 25.614 1.00 0.00 H new -ATOM 0 HH12 ARG A 36 13.192 23.950 26.582 1.00 0.00 H new -ATOM 0 HH21 ARG A 36 12.244 20.922 27.472 1.00 0.00 H new -ATOM 0 HH22 ARG A 36 13.290 21.955 27.717 1.00 0.00 H new -ATOM 168 N SER A 36A 4.832 21.573 26.178 1.00 0.00 N -ATOM 169 CA SER A 36A 4.005 21.065 25.083 1.00 0.00 C -ATOM 170 C SER A 36A 4.752 21.029 23.753 1.00 0.00 C -ATOM 171 O SER A 36A 4.766 22.045 23.043 1.00 0.00 O -ATOM 172 CB SER A 36A 2.740 21.901 24.940 1.00 0.00 C -ATOM 173 OG SER A 36A 1.970 21.372 23.866 1.00 0.00 O -ATOM 0 H SER A 36A 4.704 22.404 26.360 1.00 0.00 H new -ATOM 0 HA SER A 36A 3.770 20.152 25.310 1.00 0.00 H new -ATOM 0 HB2 SER A 36A 2.228 21.882 25.764 1.00 0.00 H new -ATOM 0 HB3 SER A 36A 2.966 22.828 24.768 1.00 0.00 H new -ATOM 0 HG SER A 36A 1.267 21.823 23.776 1.00 0.00 H new -ATOM 174 N GLY A 36B 5.703 20.110 23.741 1.00 0.00 N -ATOM 175 CA GLY A 36B 6.506 19.772 22.558 1.00 0.00 C -ATOM 176 C GLY A 36B 7.607 20.781 22.246 1.00 0.00 C -ATOM 177 O GLY A 36B 8.660 20.765 22.895 1.00 0.00 O -ATOM 0 H GLY A 36B 5.911 19.648 24.436 1.00 0.00 H new -ATOM 0 HA2 GLY A 36B 6.908 18.899 22.690 1.00 0.00 H new -ATOM 0 HA3 GLY A 36B 5.919 19.700 21.789 1.00 0.00 H new -ATOM 178 N SER A 36C 7.186 21.827 21.563 1.00 0.00 N -ATOM 179 CA SER A 36C 8.085 22.881 21.083 1.00 0.00 C -ATOM 180 C SER A 36C 8.212 24.020 22.084 1.00 0.00 C -ATOM 181 O SER A 36C 9.202 24.761 22.064 1.00 0.00 O -ATOM 182 CB SER A 36C 7.527 23.454 19.785 1.00 0.00 C -ATOM 183 OG SER A 36C 7.338 22.397 18.852 1.00 0.00 O -ATOM 0 H SER A 36C 6.361 21.955 21.358 1.00 0.00 H new -ATOM 0 HA SER A 36C 8.961 22.485 20.952 1.00 0.00 H new -ATOM 0 HB2 SER A 36C 6.685 23.906 19.953 1.00 0.00 H new -ATOM 0 HB3 SER A 36C 8.137 24.116 19.422 1.00 0.00 H new -ATOM 0 HG SER A 36C 7.029 22.708 18.135 1.00 0.00 H new -ATOM 184 N SER A 37 7.072 24.332 22.661 1.00 0.00 N -ATOM 185 CA SER A 37 6.960 25.450 23.600 1.00 0.00 C -ATOM 186 C SER A 37 6.357 25.036 24.935 1.00 0.00 C -ATOM 187 O SER A 37 6.181 23.842 25.200 1.00 0.00 O -ATOM 188 CB SER A 37 6.098 26.544 22.983 1.00 0.00 C -ATOM 189 OG SER A 37 4.817 25.996 22.698 1.00 0.00 O -ATOM 0 H SER A 37 6.336 23.908 22.526 1.00 0.00 H new -ATOM 0 HA SER A 37 7.859 25.772 23.772 1.00 0.00 H new -ATOM 0 HB2 SER A 37 6.017 27.294 23.593 1.00 0.00 H new -ATOM 0 HB3 SER A 37 6.509 26.881 22.172 1.00 0.00 H new -ATOM 0 HG SER A 37 4.328 26.588 22.358 1.00 0.00 H new -ATOM 190 N TRP A 38 6.144 26.035 25.768 1.00 0.00 N -ATOM 191 CA TRP A 38 5.584 25.859 27.110 1.00 0.00 C -ATOM 192 C TRP A 38 4.155 26.389 27.202 1.00 0.00 C -ATOM 193 O TRP A 38 3.827 27.413 26.590 1.00 0.00 O -ATOM 194 CB TRP A 38 6.456 26.570 28.143 1.00 0.00 C -ATOM 195 CG TRP A 38 7.869 25.968 28.240 1.00 0.00 C -ATOM 196 CD1 TRP A 38 8.980 26.241 27.521 1.00 0.00 C -ATOM 197 CD2 TRP A 38 8.267 24.995 29.156 1.00 0.00 C -ATOM 198 NE1 TRP A 38 10.041 25.479 27.966 1.00 0.00 N -ATOM 199 CE2 TRP A 38 9.643 24.750 28.933 1.00 0.00 C -ATOM 200 CE3 TRP A 38 7.565 24.341 30.153 1.00 0.00 C -ATOM 201 CZ2 TRP A 38 10.389 23.870 29.699 1.00 0.00 C -ATOM 202 CZ3 TRP A 38 8.310 23.433 30.917 1.00 0.00 C -ATOM 203 CH2 TRP A 38 9.675 23.206 30.701 1.00 0.00 C -ATOM 0 H TRP A 38 6.321 26.854 25.574 1.00 0.00 H new -ATOM 0 HA TRP A 38 5.566 24.907 27.293 1.00 0.00 H new -ATOM 0 HB2 TRP A 38 6.524 27.510 27.912 1.00 0.00 H new -ATOM 0 HB3 TRP A 38 6.027 26.521 29.012 1.00 0.00 H new -ATOM 0 HD1 TRP A 38 9.024 26.856 26.824 1.00 0.00 H new -ATOM 0 HE1 TRP A 38 10.838 25.494 27.644 1.00 0.00 H new -ATOM 0 HE3 TRP A 38 6.660 24.494 30.306 1.00 0.00 H new -ATOM 0 HZ2 TRP A 38 11.298 23.731 29.557 1.00 0.00 H new -ATOM 0 HZ3 TRP A 38 7.881 22.962 31.595 1.00 0.00 H new -ATOM 0 HH2 TRP A 38 10.121 22.594 31.241 1.00 0.00 H new -ATOM 204 N ALA A 39 3.310 25.601 27.842 1.00 0.00 N -ATOM 205 CA ALA A 39 1.883 25.915 27.986 1.00 0.00 C -ATOM 206 C ALA A 39 1.431 26.037 29.439 1.00 0.00 C -ATOM 207 O ALA A 39 1.617 25.101 30.225 1.00 0.00 O -ATOM 208 CB ALA A 39 1.052 24.836 27.296 1.00 0.00 C -ATOM 0 H ALA A 39 3.542 24.860 28.212 1.00 0.00 H new -ATOM 0 HA ALA A 39 1.747 26.782 27.572 1.00 0.00 H new -ATOM 0 HB1 ALA A 39 0.109 25.043 27.391 1.00 0.00 H new -ATOM 0 HB2 ALA A 39 1.282 24.803 26.354 1.00 0.00 H new -ATOM 0 HB3 ALA A 39 1.236 23.975 27.704 1.00 0.00 H new -ATOM 209 N HIS A 40 0.663 27.083 29.695 1.00 0.00 N -ATOM 210 CA HIS A 40 0.070 27.343 31.014 1.00 0.00 C -ATOM 211 C HIS A 40 -1.026 26.338 31.351 1.00 0.00 C -ATOM 212 O HIS A 40 -1.852 26.031 30.481 1.00 0.00 O -ATOM 213 CB HIS A 40 -0.523 28.753 31.040 1.00 0.00 C -ATOM 214 CG HIS A 40 -1.312 29.021 32.333 1.00 0.00 C -ATOM 215 ND1 HIS A 40 -0.690 29.269 33.523 1.00 0.00 N -ATOM 216 CD2 HIS A 40 -2.644 29.042 32.541 1.00 0.00 C -ATOM 217 CE1 HIS A 40 -1.659 29.468 34.465 1.00 0.00 C -ATOM 218 NE2 HIS A 40 -2.872 29.316 33.860 1.00 0.00 N -ATOM 0 H HIS A 40 0.464 27.675 29.104 1.00 0.00 H new -ATOM 0 HA HIS A 40 0.775 27.257 31.675 1.00 0.00 H new -ATOM 0 HB2 HIS A 40 0.190 29.405 30.956 1.00 0.00 H new -ATOM 0 HB3 HIS A 40 -1.107 28.872 30.275 1.00 0.00 H new -ATOM 0 HD2 HIS A 40 -3.297 28.895 31.896 1.00 0.00 H new -ATOM 0 HE1 HIS A 40 -1.517 29.671 35.361 1.00 0.00 H new -ATOM 219 N THR A 41 -0.765 25.554 32.380 1.00 0.00 N -ATOM 220 CA THR A 41 -1.780 24.597 32.828 1.00 0.00 C -ATOM 221 C THR A 41 -2.477 24.979 34.129 1.00 0.00 C -ATOM 222 O THR A 41 -3.704 24.861 34.230 1.00 0.00 O -ATOM 223 CB THR A 41 -1.264 23.160 32.891 1.00 0.00 C -ATOM 224 OG1 THR A 41 -2.327 22.319 33.323 1.00 0.00 O -ATOM 225 CG2 THR A 41 -0.062 22.970 33.817 1.00 0.00 C -ATOM 0 H THR A 41 -0.031 25.552 32.827 1.00 0.00 H new -ATOM 0 HA THR A 41 -2.456 24.640 32.134 1.00 0.00 H new -ATOM 0 HB THR A 41 -0.957 22.929 32.000 1.00 0.00 H new -ATOM 0 HG1 THR A 41 -2.058 21.524 33.361 1.00 0.00 H new -ATOM 0 HG21 THR A 41 0.210 22.039 33.807 1.00 0.00 H new -ATOM 0 HG22 THR A 41 0.673 23.524 33.511 1.00 0.00 H new -ATOM 0 HG23 THR A 41 -0.306 23.226 34.720 1.00 0.00 H new -ATOM 226 N CYS A 42 -1.714 25.560 35.036 1.00 0.00 N -ATOM 227 CA CYS A 42 -2.213 25.905 36.371 1.00 0.00 C -ATOM 228 C CYS A 42 -1.579 27.147 36.984 1.00 0.00 C -ATOM 229 O CYS A 42 -0.434 27.481 36.666 1.00 0.00 O -ATOM 230 CB CYS A 42 -1.992 24.744 37.338 1.00 0.00 C -ATOM 231 SG CYS A 42 -3.165 23.375 37.244 1.00 0.00 S -ATOM 0 H CYS A 42 -0.890 25.769 34.903 1.00 0.00 H new -ATOM 0 HA CYS A 42 -3.155 26.093 36.240 1.00 0.00 H new -ATOM 0 HB2 CYS A 42 -1.101 24.390 37.188 1.00 0.00 H new -ATOM 0 HB3 CYS A 42 -2.009 25.096 38.242 1.00 0.00 H new -ATOM 232 N GLY A 43 -2.148 27.496 38.122 1.00 0.00 N -ATOM 233 CA GLY A 43 -1.626 28.552 38.990 1.00 0.00 C -ATOM 234 C GLY A 43 -0.828 27.945 40.142 1.00 0.00 C -ATOM 235 O GLY A 43 -0.874 26.725 40.347 1.00 0.00 O -ATOM 0 H GLY A 43 -2.862 27.123 38.424 1.00 0.00 H new -ATOM 0 HA2 GLY A 43 -1.061 29.151 38.477 1.00 0.00 H new -ATOM 0 HA3 GLY A 43 -2.358 29.083 39.340 1.00 0.00 H new -ATOM 236 N GLY A 44 -0.319 28.809 41.000 1.00 0.00 N -ATOM 237 CA GLY A 44 0.466 28.381 42.164 1.00 0.00 C -ATOM 238 C GLY A 44 0.856 29.536 43.082 1.00 0.00 C -ATOM 239 O GLY A 44 0.663 30.708 42.735 1.00 0.00 O -ATOM 0 H GLY A 44 -0.413 29.661 40.932 1.00 0.00 H new -ATOM 0 HA2 GLY A 44 -0.046 27.731 42.671 1.00 0.00 H new -ATOM 0 HA3 GLY A 44 1.270 27.933 41.858 1.00 0.00 H new -ATOM 240 N THR A 45 1.441 29.175 44.216 1.00 0.00 N -ATOM 241 CA THR A 45 1.868 30.147 45.230 1.00 0.00 C -ATOM 242 C THR A 45 3.272 29.901 45.778 1.00 0.00 C -ATOM 243 O THR A 45 3.557 28.820 46.307 1.00 0.00 O -ATOM 244 CB THR A 45 0.863 30.184 46.377 1.00 0.00 C -ATOM 245 OG1 THR A 45 -0.439 30.392 45.844 1.00 0.00 O -ATOM 246 CG2 THR A 45 1.179 31.282 47.391 1.00 0.00 C -ATOM 0 H THR A 45 1.605 28.357 44.425 1.00 0.00 H new -ATOM 0 HA THR A 45 1.901 31.005 44.779 1.00 0.00 H new -ATOM 0 HB THR A 45 0.913 29.335 46.844 1.00 0.00 H new -ATOM 0 HG1 THR A 45 -0.842 29.657 45.794 1.00 0.00 H new -ATOM 0 HG21 THR A 45 0.517 31.269 48.100 1.00 0.00 H new -ATOM 0 HG22 THR A 45 2.059 31.130 47.769 1.00 0.00 H new -ATOM 0 HG23 THR A 45 1.162 32.145 46.949 1.00 0.00 H new -ATOM 247 N LEU A 46 4.162 30.811 45.422 1.00 0.00 N -ATOM 248 CA LEU A 46 5.549 30.797 45.901 1.00 0.00 C -ATOM 249 C LEU A 46 5.588 30.998 47.415 1.00 0.00 C -ATOM 250 O LEU A 46 5.048 32.000 47.896 1.00 0.00 O -ATOM 251 CB LEU A 46 6.294 31.962 45.255 1.00 0.00 C -ATOM 252 CG LEU A 46 7.803 31.876 45.465 1.00 0.00 C -ATOM 253 CD1 LEU A 46 8.410 30.747 44.634 1.00 0.00 C -ATOM 254 CD2 LEU A 46 8.481 33.208 45.159 1.00 0.00 C -ATOM 0 H LEU A 46 3.984 31.464 44.891 1.00 0.00 H new -ATOM 0 HA LEU A 46 5.955 29.946 45.674 1.00 0.00 H new -ATOM 0 HB2 LEU A 46 6.103 31.977 44.304 1.00 0.00 H new -ATOM 0 HB3 LEU A 46 5.966 32.797 45.624 1.00 0.00 H new -ATOM 0 HG LEU A 46 7.959 31.674 46.401 1.00 0.00 H new -ATOM 0 HD11 LEU A 46 9.368 30.713 44.784 1.00 0.00 H new -ATOM 0 HD12 LEU A 46 8.012 29.902 44.896 1.00 0.00 H new -ATOM 0 HD13 LEU A 46 8.236 30.908 43.693 1.00 0.00 H new -ATOM 0 HD21 LEU A 46 9.437 33.125 45.300 1.00 0.00 H new -ATOM 0 HD22 LEU A 46 8.311 33.453 44.236 1.00 0.00 H new -ATOM 0 HD23 LEU A 46 8.126 33.894 45.746 1.00 0.00 H new -ATOM 255 N ILE A 47 5.853 29.918 48.132 1.00 0.00 N -ATOM 256 CA ILE A 47 5.884 29.980 49.604 1.00 0.00 C -ATOM 257 C ILE A 47 7.278 30.130 50.213 1.00 0.00 C -ATOM 258 O ILE A 47 7.395 30.437 51.406 1.00 0.00 O -ATOM 259 CB ILE A 47 5.086 28.843 50.239 1.00 0.00 C -ATOM 260 CG1 ILE A 47 5.522 27.463 49.749 1.00 0.00 C -ATOM 261 CG2 ILE A 47 3.581 29.055 50.086 1.00 0.00 C -ATOM 262 CD1 ILE A 47 4.715 26.345 50.402 1.00 0.00 C -ATOM 0 H ILE A 47 6.017 29.142 47.800 1.00 0.00 H new -ATOM 0 HA ILE A 47 5.439 30.812 49.827 1.00 0.00 H new -ATOM 0 HB ILE A 47 5.287 28.866 51.188 1.00 0.00 H new -ATOM 0 HG12 ILE A 47 5.419 27.415 48.786 1.00 0.00 H new -ATOM 0 HG13 ILE A 47 6.464 27.335 49.940 1.00 0.00 H new -ATOM 0 HG21 ILE A 47 3.106 28.317 50.499 1.00 0.00 H new -ATOM 0 HG22 ILE A 47 3.325 29.885 50.518 1.00 0.00 H new -ATOM 0 HG23 ILE A 47 3.354 29.098 49.144 1.00 0.00 H new -ATOM 0 HD11 ILE A 47 5.020 25.487 50.067 1.00 0.00 H new -ATOM 0 HD12 ILE A 47 4.836 26.377 51.364 1.00 0.00 H new -ATOM 0 HD13 ILE A 47 3.775 26.458 50.191 1.00 0.00 H new -ATOM 263 N ARG A 48 8.245 29.565 49.504 1.00 0.00 N -ATOM 264 CA ARG A 48 9.684 29.729 49.772 1.00 0.00 C -ATOM 265 C ARG A 48 10.369 30.114 48.466 1.00 0.00 C -ATOM 266 O ARG A 48 9.801 29.836 47.404 1.00 0.00 O -ATOM 267 CB ARG A 48 10.321 28.428 50.263 1.00 0.00 C -ATOM 268 CG ARG A 48 9.802 27.922 51.607 1.00 0.00 C -ATOM 269 CD ARG A 48 10.103 28.882 52.757 1.00 0.00 C -ATOM 270 NE ARG A 48 9.819 28.218 54.037 1.00 0.00 N -ATOM 271 CZ ARG A 48 8.760 28.468 54.792 1.00 0.00 C -ATOM 272 NH1 ARG A 48 8.605 27.809 55.931 1.00 0.00 N -ATOM 273 NH2 ARG A 48 7.772 29.218 54.322 1.00 0.00 N -ATOM 0 H ARG A 48 8.085 29.057 48.829 1.00 0.00 H new -ATOM 0 HA ARG A 48 9.790 30.407 50.458 1.00 0.00 H new -ATOM 0 HB2 ARG A 48 10.174 27.740 49.595 1.00 0.00 H new -ATOM 0 HB3 ARG A 48 11.280 28.558 50.330 1.00 0.00 H new -ATOM 0 HG2 ARG A 48 8.844 27.785 51.548 1.00 0.00 H new -ATOM 0 HG3 ARG A 48 10.201 27.059 51.799 1.00 0.00 H new -ATOM 0 HD2 ARG A 48 11.032 29.160 52.725 1.00 0.00 H new -ATOM 0 HD3 ARG A 48 9.564 29.684 52.671 1.00 0.00 H new -ATOM 0 HE ARG A 48 10.379 27.627 54.315 1.00 0.00 H new -ATOM 0 HH11 ARG A 48 9.189 27.226 56.173 1.00 0.00 H new -ATOM 0 HH12 ARG A 48 7.921 27.964 56.428 1.00 0.00 H new -ATOM 0 HH21 ARG A 48 7.819 29.542 53.527 1.00 0.00 H new -ATOM 0 HH22 ARG A 48 7.084 29.380 54.812 1.00 0.00 H new -ATOM 274 N GLN A 49 11.611 30.578 48.547 1.00 0.00 N -ATOM 275 CA GLN A 49 12.365 30.987 47.350 1.00 0.00 C -ATOM 276 C GLN A 49 12.631 29.823 46.398 1.00 0.00 C -ATOM 277 O GLN A 49 12.638 30.013 45.176 1.00 0.00 O -ATOM 278 CB GLN A 49 13.691 31.647 47.726 1.00 0.00 C -ATOM 279 CG GLN A 49 13.499 32.938 48.520 1.00 0.00 C -ATOM 280 CD GLN A 49 14.855 33.611 48.721 1.00 0.00 C -ATOM 281 OE1 GLN A 49 15.312 33.778 49.860 1.00 0.00 O -ATOM 282 NE2 GLN A 49 15.418 34.079 47.616 1.00 0.00 N -ATOM 0 H GLN A 49 12.043 30.667 49.286 1.00 0.00 H new -ATOM 0 HA GLN A 49 11.804 31.630 46.889 1.00 0.00 H new -ATOM 0 HB2 GLN A 49 14.221 31.025 48.249 1.00 0.00 H new -ATOM 0 HB3 GLN A 49 14.193 31.839 46.919 1.00 0.00 H new -ATOM 0 HG2 GLN A 49 12.897 33.534 48.048 1.00 0.00 H new -ATOM 0 HG3 GLN A 49 13.091 32.745 49.379 1.00 0.00 H new -ATOM 0 HE21 GLN A 49 15.053 33.931 46.851 1.00 0.00 H new -ATOM 0 HE22 GLN A 49 16.148 34.531 47.664 1.00 0.00 H new -ATOM 283 N ASN A 50 12.420 28.640 46.944 1.00 0.00 N -ATOM 284 CA ASN A 50 12.629 27.375 46.232 1.00 0.00 C -ATOM 285 C ASN A 50 11.456 26.402 46.344 1.00 0.00 C -ATOM 286 O ASN A 50 11.592 25.237 45.953 1.00 0.00 O -ATOM 287 CB ASN A 50 13.905 26.695 46.721 1.00 0.00 C -ATOM 288 CG ASN A 50 13.769 26.312 48.193 1.00 0.00 C -ATOM 289 OD1 ASN A 50 13.465 27.170 49.034 1.00 0.00 O -ATOM 290 ND2 ASN A 50 14.375 25.177 48.498 1.00 0.00 N -ATOM 0 H ASN A 50 12.146 28.539 47.753 1.00 0.00 H new -ATOM 0 HA ASN A 50 12.708 27.609 45.294 1.00 0.00 H new -ATOM 0 HB2 ASN A 50 14.082 25.903 46.189 1.00 0.00 H new -ATOM 0 HB3 ASN A 50 14.662 27.290 46.604 1.00 0.00 H new -ATOM 0 HD21 ASN A 50 14.578 25.004 49.316 1.00 0.00 H new -ATOM 0 HD22 ASN A 50 14.566 24.612 47.879 1.00 0.00 H new -ATOM 291 N TRP A 51 10.436 26.813 47.088 1.00 0.00 N -ATOM 292 CA TRP A 51 9.199 26.016 47.253 1.00 0.00 C -ATOM 293 C TRP A 51 7.936 26.686 46.709 1.00 0.00 C -ATOM 294 O TRP A 51 7.648 27.844 47.040 1.00 0.00 O -ATOM 295 CB TRP A 51 8.960 25.583 48.703 1.00 0.00 C -ATOM 296 CG TRP A 51 9.879 24.433 49.149 1.00 0.00 C -ATOM 297 CD1 TRP A 51 11.074 24.475 49.772 1.00 0.00 C -ATOM 298 CD2 TRP A 51 9.594 23.074 49.014 1.00 0.00 C -ATOM 299 NE1 TRP A 51 11.557 23.200 49.979 1.00 0.00 N -ATOM 300 CE2 TRP A 51 10.701 22.365 49.538 1.00 0.00 C -ATOM 301 CE3 TRP A 51 8.498 22.417 48.476 1.00 0.00 C -ATOM 302 CZ2 TRP A 51 10.781 20.983 49.541 1.00 0.00 C -ATOM 303 CZ3 TRP A 51 8.571 21.016 48.483 1.00 0.00 C -ATOM 304 CH2 TRP A 51 9.674 20.322 48.995 1.00 0.00 C -ATOM 0 H TRP A 51 10.431 27.559 47.515 1.00 0.00 H new -ATOM 0 HA TRP A 51 9.365 25.230 46.710 1.00 0.00 H new -ATOM 0 HB2 TRP A 51 9.096 26.344 49.289 1.00 0.00 H new -ATOM 0 HB3 TRP A 51 8.035 25.309 48.805 1.00 0.00 H new -ATOM 0 HD1 TRP A 51 11.512 25.255 50.027 1.00 0.00 H new -ATOM 0 HE1 TRP A 51 12.310 23.002 50.344 1.00 0.00 H new -ATOM 0 HE3 TRP A 51 7.764 22.874 48.134 1.00 0.00 H new -ATOM 0 HZ2 TRP A 51 11.517 20.527 49.881 1.00 0.00 H new -ATOM 0 HZ3 TRP A 51 7.859 20.529 48.134 1.00 0.00 H new -ATOM 0 HH2 TRP A 51 9.671 19.392 48.972 1.00 0.00 H new -ATOM 305 N VAL A 52 7.137 25.876 46.015 1.00 0.00 N -ATOM 306 CA VAL A 52 5.857 26.278 45.395 1.00 0.00 C -ATOM 307 C VAL A 52 4.675 25.395 45.803 1.00 0.00 C -ATOM 308 O VAL A 52 4.812 24.170 45.878 1.00 0.00 O -ATOM 309 CB VAL A 52 6.000 26.298 43.868 1.00 0.00 C -ATOM 310 CG1 VAL A 52 4.667 26.308 43.120 1.00 0.00 C -ATOM 311 CG2 VAL A 52 6.930 27.406 43.381 1.00 0.00 C -ATOM 0 H VAL A 52 7.326 25.047 45.884 1.00 0.00 H new -ATOM 0 HA VAL A 52 5.658 27.168 45.725 1.00 0.00 H new -ATOM 0 HB VAL A 52 6.419 25.451 43.648 1.00 0.00 H new -ATOM 0 HG11 VAL A 52 4.832 26.321 42.164 1.00 0.00 H new -ATOM 0 HG12 VAL A 52 4.161 25.513 43.350 1.00 0.00 H new -ATOM 0 HG13 VAL A 52 4.161 27.097 43.371 1.00 0.00 H new -ATOM 0 HG21 VAL A 52 6.988 27.378 42.413 1.00 0.00 H new -ATOM 0 HG22 VAL A 52 6.581 28.267 43.659 1.00 0.00 H new -ATOM 0 HG23 VAL A 52 7.813 27.278 43.761 1.00 0.00 H new -ATOM 312 N MET A 53 3.606 26.038 46.253 1.00 0.00 N -ATOM 313 CA MET A 53 2.364 25.360 46.656 1.00 0.00 C -ATOM 314 C MET A 53 1.282 25.419 45.580 1.00 0.00 C -ATOM 315 O MET A 53 0.953 26.510 45.099 1.00 0.00 O -ATOM 316 CB MET A 53 1.824 25.993 47.937 1.00 0.00 C -ATOM 317 CG MET A 53 0.512 25.356 48.394 1.00 0.00 C -ATOM 318 SD MET A 53 -0.233 26.098 49.862 1.00 0.00 S -ATOM 319 CE MET A 53 -0.384 27.799 49.273 1.00 0.00 C -ATOM 0 H MET A 53 3.574 26.893 46.337 1.00 0.00 H new -ATOM 0 HA MET A 53 2.587 24.427 46.799 1.00 0.00 H new -ATOM 0 HB2 MET A 53 2.485 25.906 48.641 1.00 0.00 H new -ATOM 0 HB3 MET A 53 1.687 26.942 47.793 1.00 0.00 H new -ATOM 0 HG2 MET A 53 -0.126 25.405 47.665 1.00 0.00 H new -ATOM 0 HG3 MET A 53 0.670 24.415 48.569 1.00 0.00 H new -ATOM 0 HE1 MET A 53 -1.055 28.265 49.797 1.00 0.00 H new -ATOM 0 HE2 MET A 53 0.469 28.251 49.366 1.00 0.00 H new -ATOM 0 HE3 MET A 53 -0.648 27.796 48.340 1.00 0.00 H new -ATOM 320 N THR A 54 0.999 24.256 45.011 1.00 0.00 N -ATOM 321 CA THR A 54 -0.053 24.100 43.993 1.00 0.00 C -ATOM 322 C THR A 54 -0.996 22.939 44.316 1.00 0.00 C -ATOM 323 O THR A 54 -1.095 22.558 45.488 1.00 0.00 O -ATOM 324 CB THR A 54 0.591 23.923 42.616 1.00 0.00 C -ATOM 325 OG1 THR A 54 -0.379 24.040 41.576 1.00 0.00 O -ATOM 326 CG2 THR A 54 1.383 22.621 42.484 1.00 0.00 C -ATOM 0 H THR A 54 1.410 23.525 45.200 1.00 0.00 H new -ATOM 0 HA THR A 54 -0.596 24.904 43.990 1.00 0.00 H new -ATOM 0 HB THR A 54 1.234 24.644 42.523 1.00 0.00 H new -ATOM 0 HG1 THR A 54 -0.422 24.839 41.321 1.00 0.00 H new -ATOM 0 HG21 THR A 54 1.766 22.564 41.595 1.00 0.00 H new -ATOM 0 HG22 THR A 54 2.094 22.606 43.144 1.00 0.00 H new -ATOM 0 HG23 THR A 54 0.792 21.866 42.630 1.00 0.00 H new -ATOM 327 N ALA A 55 -1.932 22.704 43.411 1.00 0.00 N -ATOM 328 CA ALA A 55 -2.895 21.605 43.523 1.00 0.00 C -ATOM 329 C ALA A 55 -2.368 20.325 42.885 1.00 0.00 C -ATOM 330 O ALA A 55 -1.592 20.383 41.923 1.00 0.00 O -ATOM 331 CB ALA A 55 -4.220 21.982 42.866 1.00 0.00 C -ATOM 0 H ALA A 55 -2.032 23.181 42.703 1.00 0.00 H new -ATOM 0 HA ALA A 55 -3.033 21.444 44.470 1.00 0.00 H new -ATOM 0 HB1 ALA A 55 -4.844 21.244 42.949 1.00 0.00 H new -ATOM 0 HB2 ALA A 55 -4.587 22.766 43.303 1.00 0.00 H new -ATOM 0 HB3 ALA A 55 -4.072 22.175 41.927 1.00 0.00 H new -ATOM 332 N ALA A 56 -2.527 19.258 43.644 1.00 0.00 N -ATOM 333 CA ALA A 56 -2.079 17.918 43.248 1.00 0.00 C -ATOM 334 C ALA A 56 -2.672 17.458 41.918 1.00 0.00 C -ATOM 335 O ALA A 56 -1.958 16.873 41.092 1.00 0.00 O -ATOM 336 CB ALA A 56 -2.464 16.931 44.341 1.00 0.00 C -ATOM 0 H ALA A 56 -2.903 19.282 44.417 1.00 0.00 H new -ATOM 0 HA ALA A 56 -1.117 17.955 43.129 1.00 0.00 H new -ATOM 0 HB1 ALA A 56 -2.173 16.040 44.090 1.00 0.00 H new -ATOM 0 HB2 ALA A 56 -2.038 17.188 45.174 1.00 0.00 H new -ATOM 0 HB3 ALA A 56 -3.427 16.935 44.456 1.00 0.00 H new -ATOM 337 N HIS A 57 -3.817 18.052 41.621 1.00 0.00 N -ATOM 338 CA HIS A 57 -4.612 17.733 40.431 1.00 0.00 C -ATOM 339 C HIS A 57 -3.922 18.195 39.152 1.00 0.00 C -ATOM 340 O HIS A 57 -3.791 17.397 38.213 1.00 0.00 O -ATOM 341 CB HIS A 57 -5.980 18.402 40.537 1.00 0.00 C -ATOM 342 CG HIS A 57 -6.992 17.713 39.612 1.00 0.00 C -ATOM 343 ND1 HIS A 57 -6.617 16.713 38.757 1.00 0.00 N -ATOM 344 CD2 HIS A 57 -8.316 17.907 39.490 1.00 0.00 C -ATOM 345 CE1 HIS A 57 -7.736 16.298 38.086 1.00 0.00 C -ATOM 346 NE2 HIS A 57 -8.788 17.043 38.541 1.00 0.00 N -ATOM 0 H HIS A 57 -4.166 18.666 42.112 1.00 0.00 H new -ATOM 0 HA HIS A 57 -4.711 16.769 40.388 1.00 0.00 H new -ATOM 0 HB2 HIS A 57 -6.294 18.363 41.454 1.00 0.00 H new -ATOM 0 HB3 HIS A 57 -5.906 19.340 40.302 1.00 0.00 H new -ATOM 0 HD2 HIS A 57 -8.824 18.522 39.968 1.00 0.00 H new -ATOM 0 HE1 HIS A 57 -7.774 15.631 37.439 1.00 0.00 H new -ATOM 347 N CYS A 58 -3.067 19.174 39.379 1.00 0.00 N -ATOM 348 CA CYS A 58 -2.285 19.808 38.311 1.00 0.00 C -ATOM 349 C CYS A 58 -1.098 18.962 37.877 1.00 0.00 C -ATOM 350 O CYS A 58 -0.610 19.104 36.750 1.00 0.00 O -ATOM 351 CB CYS A 58 -1.757 21.151 38.800 1.00 0.00 C -ATOM 352 SG CYS A 58 -3.009 22.423 39.034 1.00 0.00 S -ATOM 0 H CYS A 58 -2.916 19.499 40.161 1.00 0.00 H new -ATOM 0 HA CYS A 58 -2.877 19.914 37.550 1.00 0.00 H new -ATOM 0 HB2 CYS A 58 -1.294 21.014 39.641 1.00 0.00 H new -ATOM 0 HB3 CYS A 58 -1.100 21.476 38.164 1.00 0.00 H new -ATOM 353 N VAL A 59 -0.529 18.285 38.852 1.00 0.00 N -ATOM 354 CA VAL A 59 0.687 17.507 38.607 1.00 0.00 C -ATOM 355 C VAL A 59 0.453 16.002 38.518 1.00 0.00 C -ATOM 356 O VAL A 59 1.346 15.214 38.854 1.00 0.00 O -ATOM 357 CB VAL A 59 1.770 17.856 39.629 1.00 0.00 C -ATOM 358 CG1 VAL A 59 2.402 19.220 39.356 1.00 0.00 C -ATOM 359 CG2 VAL A 59 1.278 17.736 41.070 1.00 0.00 C -ATOM 0 H VAL A 59 -0.821 18.256 39.660 1.00 0.00 H new -ATOM 0 HA VAL A 59 1.000 17.764 37.726 1.00 0.00 H new -ATOM 0 HB VAL A 59 2.469 17.192 39.520 1.00 0.00 H new -ATOM 0 HG11 VAL A 59 3.081 19.402 40.024 1.00 0.00 H new -ATOM 0 HG12 VAL A 59 2.808 19.218 38.475 1.00 0.00 H new -ATOM 0 HG13 VAL A 59 1.718 19.907 39.395 1.00 0.00 H new -ATOM 0 HG21 VAL A 59 1.998 17.966 41.678 1.00 0.00 H new -ATOM 0 HG22 VAL A 59 0.532 18.340 41.209 1.00 0.00 H new -ATOM 0 HG23 VAL A 59 0.991 16.825 41.239 1.00 0.00 H new -ATOM 360 N ASP A 60 -0.785 15.642 38.195 1.00 0.00 N -ATOM 361 CA ASP A 60 -1.157 14.230 37.993 1.00 0.00 C -ATOM 362 C ASP A 60 -0.395 13.541 36.865 1.00 0.00 C -ATOM 363 O ASP A 60 0.024 12.386 37.007 1.00 0.00 O -ATOM 364 CB ASP A 60 -2.654 14.071 37.740 1.00 0.00 C -ATOM 365 CG ASP A 60 -3.407 14.112 39.066 1.00 0.00 C -ATOM 366 OD1 ASP A 60 -3.012 13.403 39.998 1.00 0.00 O -ATOM 367 OD2 ASP A 60 -4.480 14.720 39.127 1.00 0.00 O -ATOM 0 H ASP A 60 -1.432 16.198 38.086 1.00 0.00 H new -ATOM 0 HA ASP A 60 -0.909 13.795 38.824 1.00 0.00 H new -ATOM 0 HB2 ASP A 60 -2.969 14.779 37.157 1.00 0.00 H new -ATOM 0 HB3 ASP A 60 -2.827 13.232 37.286 1.00 0.00 H new -ATOM 368 N ARG A 61 -0.371 14.199 35.722 1.00 0.00 N -ATOM 369 CA ARG A 61 0.274 13.646 34.524 1.00 0.00 C -ATOM 370 C ARG A 61 1.756 13.994 34.437 1.00 0.00 C -ATOM 371 O ARG A 61 2.142 15.082 34.879 1.00 0.00 O -ATOM 372 CB ARG A 61 -0.435 14.125 33.259 1.00 0.00 C -ATOM 373 CG ARG A 61 -1.871 13.613 33.161 1.00 0.00 C -ATOM 374 CD ARG A 61 -2.563 14.129 31.900 1.00 0.00 C -ATOM 375 NE ARG A 61 -3.930 13.597 31.802 1.00 0.00 N -ATOM 376 CZ ARG A 61 -4.511 13.306 30.647 1.00 0.00 C -ATOM 377 NH1 ARG A 61 -5.745 12.826 30.641 1.00 0.00 N -ATOM 378 NH2 ARG A 61 -4.000 13.787 29.524 1.00 0.00 N -ATOM 0 H ARG A 61 -0.723 14.975 35.608 1.00 0.00 H new -ATOM 0 HA ARG A 61 0.202 12.681 34.597 1.00 0.00 H new -ATOM 0 HB2 ARG A 61 -0.439 15.095 33.242 1.00 0.00 H new -ATOM 0 HB3 ARG A 61 0.064 13.830 32.481 1.00 0.00 H new -ATOM 0 HG2 ARG A 61 -1.871 12.643 33.158 1.00 0.00 H new -ATOM 0 HG3 ARG A 61 -2.370 13.894 33.944 1.00 0.00 H new -ATOM 0 HD2 ARG A 61 -2.589 15.099 31.913 1.00 0.00 H new -ATOM 0 HD3 ARG A 61 -2.053 13.870 31.117 1.00 0.00 H new -ATOM 0 HE ARG A 61 -4.373 13.469 32.528 1.00 0.00 H new -ATOM 0 HH11 ARG A 61 -6.163 12.705 31.383 1.00 0.00 H new -ATOM 0 HH12 ARG A 61 -6.128 12.635 29.895 1.00 0.00 H new -ATOM 0 HH21 ARG A 61 -3.298 14.283 29.549 1.00 0.00 H new -ATOM 0 HH22 ARG A 61 -4.370 13.603 28.770 1.00 0.00 H new -ATOM 379 N GLU A 62 2.537 12.933 34.342 1.00 0.00 N -ATOM 380 CA GLU A 62 3.997 13.023 34.225 1.00 0.00 C -ATOM 381 C GLU A 62 4.484 13.799 33.006 1.00 0.00 C -ATOM 382 O GLU A 62 5.042 13.225 32.062 1.00 0.00 O -ATOM 383 CB GLU A 62 4.615 11.634 34.291 1.00 0.00 C -ATOM 384 CG GLU A 62 4.495 11.079 35.707 1.00 0.00 C -ATOM 385 CD GLU A 62 4.347 9.564 35.648 1.00 0.00 C -ATOM 386 OE1 GLU A 62 5.060 8.860 36.373 1.00 0.00 O -ATOM 387 OE2 GLU A 62 3.366 9.093 35.060 1.00 0.00 O -ATOM 0 H GLU A 62 2.239 12.126 34.343 1.00 0.00 H new -ATOM 0 HA GLU A 62 4.300 13.545 34.984 1.00 0.00 H new -ATOM 0 HB2 GLU A 62 4.169 11.043 33.665 1.00 0.00 H new -ATOM 0 HB3 GLU A 62 5.548 11.674 34.029 1.00 0.00 H new -ATOM 0 HG2 GLU A 62 5.279 11.317 36.226 1.00 0.00 H new -ATOM 0 HG3 GLU A 62 3.729 11.471 36.155 1.00 0.00 H new -ATOM 388 N LEU A 63 4.435 15.107 33.175 1.00 0.00 N -ATOM 389 CA LEU A 63 4.907 16.096 32.199 1.00 0.00 C -ATOM 390 C LEU A 63 6.142 16.819 32.732 1.00 0.00 C -ATOM 391 O LEU A 63 6.662 16.445 33.791 1.00 0.00 O -ATOM 392 CB LEU A 63 3.802 17.127 31.960 1.00 0.00 C -ATOM 393 CG LEU A 63 2.510 16.499 31.437 1.00 0.00 C -ATOM 394 CD1 LEU A 63 1.309 17.430 31.584 1.00 0.00 C -ATOM 395 CD2 LEU A 63 2.653 15.948 30.019 1.00 0.00 C -ATOM 0 H LEU A 63 4.114 15.467 33.887 1.00 0.00 H new -ATOM 0 HA LEU A 63 5.133 15.640 31.373 1.00 0.00 H new -ATOM 0 HB2 LEU A 63 3.617 17.595 32.789 1.00 0.00 H new -ATOM 0 HB3 LEU A 63 4.115 17.789 31.324 1.00 0.00 H new -ATOM 0 HG LEU A 63 2.334 15.733 32.005 1.00 0.00 H new -ATOM 0 HD11 LEU A 63 0.515 16.991 31.240 1.00 0.00 H new -ATOM 0 HD12 LEU A 63 1.179 17.645 32.521 1.00 0.00 H new -ATOM 0 HD13 LEU A 63 1.469 18.246 31.084 1.00 0.00 H new -ATOM 0 HD21 LEU A 63 1.810 15.562 29.735 1.00 0.00 H new -ATOM 0 HD22 LEU A 63 2.899 16.667 29.416 1.00 0.00 H new -ATOM 0 HD23 LEU A 63 3.342 15.265 30.005 1.00 0.00 H new -ATOM 396 N THR A 64 6.742 17.628 31.883 1.00 0.00 N -ATOM 397 CA THR A 64 7.889 18.451 32.285 1.00 0.00 C -ATOM 398 C THR A 64 7.439 19.864 32.636 1.00 0.00 C -ATOM 399 O THR A 64 6.766 20.496 31.815 1.00 0.00 O -ATOM 400 CB THR A 64 8.919 18.502 31.160 1.00 0.00 C -ATOM 401 OG1 THR A 64 9.400 17.184 30.922 1.00 0.00 O -ATOM 402 CG2 THR A 64 10.101 19.409 31.497 1.00 0.00 C -ATOM 0 H THR A 64 6.506 17.723 31.061 1.00 0.00 H new -ATOM 0 HA THR A 64 8.293 18.049 33.070 1.00 0.00 H new -ATOM 0 HB THR A 64 8.484 18.866 30.373 1.00 0.00 H new -ATOM 0 HG1 THR A 64 9.967 17.200 30.303 1.00 0.00 H new -ATOM 0 HG21 THR A 64 10.728 19.412 30.757 1.00 0.00 H new -ATOM 0 HG22 THR A 64 9.782 20.312 31.653 1.00 0.00 H new -ATOM 0 HG23 THR A 64 10.544 19.080 32.295 1.00 0.00 H new -ATOM 403 N PHE A 65 7.464 20.146 33.931 1.00 0.00 N -ATOM 404 CA PHE A 65 6.975 21.424 34.470 1.00 0.00 C -ATOM 405 C PHE A 65 8.050 22.479 34.716 1.00 0.00 C -ATOM 406 O PHE A 65 9.213 22.148 34.981 1.00 0.00 O -ATOM 407 CB PHE A 65 6.248 21.214 35.800 1.00 0.00 C -ATOM 408 CG PHE A 65 5.030 20.288 35.680 1.00 0.00 C -ATOM 409 CD1 PHE A 65 3.859 20.747 35.099 1.00 0.00 C -ATOM 410 CD2 PHE A 65 5.094 19.000 36.187 1.00 0.00 C -ATOM 411 CE1 PHE A 65 2.749 19.904 34.995 1.00 0.00 C -ATOM 412 CE2 PHE A 65 3.989 18.150 36.087 1.00 0.00 C -ATOM 413 CZ PHE A 65 2.815 18.601 35.487 1.00 0.00 C -ATOM 0 H PHE A 65 7.764 19.606 34.529 1.00 0.00 H new -ATOM 0 HA PHE A 65 6.386 21.754 33.774 1.00 0.00 H new -ATOM 0 HB2 PHE A 65 6.868 20.842 36.446 1.00 0.00 H new -ATOM 0 HB3 PHE A 65 5.961 22.074 36.145 1.00 0.00 H new -ATOM 0 HD1 PHE A 65 3.811 21.618 34.777 1.00 0.00 H new -ATOM 0 HD2 PHE A 65 5.874 18.700 36.595 1.00 0.00 H new -ATOM 0 HE1 PHE A 65 1.967 20.212 34.598 1.00 0.00 H new -ATOM 0 HE2 PHE A 65 4.037 17.283 36.421 1.00 0.00 H new -ATOM 0 HZ PHE A 65 2.080 18.036 35.415 1.00 0.00 H new -ATOM 414 N ARG A 65A 7.668 23.712 34.409 1.00 0.00 N -ATOM 415 CA ARG A 65A 8.426 24.902 34.812 1.00 0.00 C -ATOM 416 C ARG A 65A 7.516 25.948 35.451 1.00 0.00 C -ATOM 417 O ARG A 65A 6.290 25.876 35.292 1.00 0.00 O -ATOM 418 CB ARG A 65A 9.227 25.545 33.677 1.00 0.00 C -ATOM 419 CG ARG A 65A 8.406 26.509 32.821 1.00 0.00 C -ATOM 420 CD ARG A 65A 9.294 27.317 31.875 1.00 0.00 C -ATOM 421 NE ARG A 65A 8.485 28.283 31.122 1.00 0.00 N -ATOM 422 CZ ARG A 65A 8.900 28.891 30.020 1.00 0.00 C -ATOM 423 NH1 ARG A 65A 8.086 29.745 29.415 1.00 0.00 N -ATOM 424 NH2 ARG A 65A 10.185 28.875 29.701 1.00 0.00 N -ATOM 0 H ARG A 65A 6.957 23.888 33.958 1.00 0.00 H new -ATOM 0 HA ARG A 65A 9.069 24.581 35.464 1.00 0.00 H new -ATOM 0 HB2 ARG A 65A 9.983 26.022 34.054 1.00 0.00 H new -ATOM 0 HB3 ARG A 65A 9.587 24.846 33.109 1.00 0.00 H new -ATOM 0 HG2 ARG A 65A 7.753 26.010 32.306 1.00 0.00 H new -ATOM 0 HG3 ARG A 65A 7.911 27.113 33.397 1.00 0.00 H new -ATOM 0 HD2 ARG A 65A 9.978 27.783 32.381 1.00 0.00 H new -ATOM 0 HD3 ARG A 65A 9.752 26.721 31.262 1.00 0.00 H new -ATOM 0 HE ARG A 65A 7.696 28.465 31.413 1.00 0.00 H new -ATOM 0 HH11 ARG A 65A 7.304 29.896 29.739 1.00 0.00 H new -ATOM 0 HH12 ARG A 65A 8.340 30.148 28.699 1.00 0.00 H new -ATOM 0 HH21 ARG A 65A 10.749 28.470 30.209 1.00 0.00 H new -ATOM 0 HH22 ARG A 65A 10.456 29.269 28.986 1.00 0.00 H new -ATOM 425 N VAL A 66 8.078 26.593 36.454 1.00 0.00 N -ATOM 426 CA VAL A 66 7.408 27.653 37.212 1.00 0.00 C -ATOM 427 C VAL A 66 7.955 29.034 36.865 1.00 0.00 C -ATOM 428 O VAL A 66 9.149 29.150 36.559 1.00 0.00 O -ATOM 429 CB VAL A 66 7.556 27.377 38.708 1.00 0.00 C -ATOM 430 CG1 VAL A 66 7.203 28.575 39.587 1.00 0.00 C -ATOM 431 CG2 VAL A 66 6.814 26.111 39.132 1.00 0.00 C -ATOM 0 H VAL A 66 8.877 26.430 36.726 1.00 0.00 H new -ATOM 0 HA VAL A 66 6.468 27.652 36.971 1.00 0.00 H new -ATOM 0 HB VAL A 66 8.502 27.219 38.854 1.00 0.00 H new -ATOM 0 HG11 VAL A 66 7.317 28.336 40.520 1.00 0.00 H new -ATOM 0 HG12 VAL A 66 7.787 29.319 39.370 1.00 0.00 H new -ATOM 0 HG13 VAL A 66 6.281 28.832 39.429 1.00 0.00 H new -ATOM 0 HG21 VAL A 66 6.932 25.970 40.085 1.00 0.00 H new -ATOM 0 HG22 VAL A 66 5.869 26.208 38.934 1.00 0.00 H new -ATOM 0 HG23 VAL A 66 7.169 25.350 38.647 1.00 0.00 H new -ATOM 432 N VAL A 67 7.031 29.885 36.446 1.00 0.00 N -ATOM 433 CA VAL A 67 7.388 31.258 36.085 1.00 0.00 C -ATOM 434 C VAL A 67 6.862 32.291 37.077 1.00 0.00 C -ATOM 435 O VAL A 67 5.655 32.327 37.350 1.00 0.00 O -ATOM 436 CB VAL A 67 6.887 31.602 34.687 1.00 0.00 C -ATOM 437 CG1 VAL A 67 7.546 32.884 34.185 1.00 0.00 C -ATOM 438 CG2 VAL A 67 7.124 30.456 33.710 1.00 0.00 C -ATOM 0 H VAL A 67 6.197 29.694 36.362 1.00 0.00 H new -ATOM 0 HA VAL A 67 8.357 31.295 36.106 1.00 0.00 H new -ATOM 0 HB VAL A 67 5.929 31.746 34.742 1.00 0.00 H new -ATOM 0 HG11 VAL A 67 7.218 33.090 33.296 1.00 0.00 H new -ATOM 0 HG12 VAL A 67 7.332 33.615 34.786 1.00 0.00 H new -ATOM 0 HG13 VAL A 67 8.508 32.763 34.154 1.00 0.00 H new -ATOM 0 HG21 VAL A 67 6.795 30.706 32.832 1.00 0.00 H new -ATOM 0 HG22 VAL A 67 8.074 30.267 33.657 1.00 0.00 H new -ATOM 0 HG23 VAL A 67 6.654 29.665 34.018 1.00 0.00 H new -ATOM 439 N VAL A 68 7.802 32.858 37.818 1.00 0.00 N -ATOM 440 CA VAL A 68 7.496 33.944 38.756 1.00 0.00 C -ATOM 441 C VAL A 68 7.707 35.306 38.098 1.00 0.00 C -ATOM 442 O VAL A 68 8.378 35.380 37.061 1.00 0.00 O -ATOM 443 CB VAL A 68 8.355 33.838 40.020 1.00 0.00 C -ATOM 444 CG1 VAL A 68 8.085 32.564 40.812 1.00 0.00 C -ATOM 445 CG2 VAL A 68 9.844 33.991 39.738 1.00 0.00 C -ATOM 0 H VAL A 68 8.631 32.631 37.797 1.00 0.00 H new -ATOM 0 HA VAL A 68 6.563 33.859 39.008 1.00 0.00 H new -ATOM 0 HB VAL A 68 8.085 34.588 40.572 1.00 0.00 H new -ATOM 0 HG11 VAL A 68 8.652 32.546 41.599 1.00 0.00 H new -ATOM 0 HG12 VAL A 68 7.154 32.543 41.084 1.00 0.00 H new -ATOM 0 HG13 VAL A 68 8.277 31.791 40.258 1.00 0.00 H new -ATOM 0 HG21 VAL A 68 10.340 33.916 40.568 1.00 0.00 H new -ATOM 0 HG22 VAL A 68 10.131 33.295 39.126 1.00 0.00 H new -ATOM 0 HG23 VAL A 68 10.011 34.860 39.340 1.00 0.00 H new -ATOM 446 N GLY A 69 6.846 36.239 38.463 1.00 0.00 N -ATOM 447 CA GLY A 69 6.922 37.611 37.947 1.00 0.00 C -ATOM 448 C GLY A 69 6.201 37.772 36.613 1.00 0.00 C -ATOM 449 O GLY A 69 6.712 38.465 35.724 1.00 0.00 O -ATOM 0 H GLY A 69 6.200 36.104 39.015 1.00 0.00 H new -ATOM 0 HA2 GLY A 69 6.536 38.220 38.596 1.00 0.00 H new -ATOM 0 HA3 GLY A 69 7.853 37.863 37.841 1.00 0.00 H new -ATOM 450 N GLU A 70 5.323 36.822 36.357 1.00 0.00 N -ATOM 451 CA GLU A 70 4.494 36.849 35.145 1.00 0.00 C -ATOM 452 C GLU A 70 3.336 37.838 35.209 1.00 0.00 C -ATOM 453 O GLU A 70 2.782 38.099 36.285 1.00 0.00 O -ATOM 454 CB GLU A 70 3.932 35.463 34.837 1.00 0.00 C -ATOM 455 CG GLU A 70 4.755 34.691 33.810 1.00 0.00 C -ATOM 456 CD GLU A 70 4.406 35.118 32.383 1.00 0.00 C -ATOM 457 OE1 GLU A 70 4.182 36.308 32.122 1.00 0.00 O -ATOM 458 OE2 GLU A 70 4.380 34.255 31.497 1.00 0.00 O -ATOM 0 H GLU A 70 5.184 36.145 36.869 1.00 0.00 H new -ATOM 0 HA GLU A 70 5.091 37.143 34.439 1.00 0.00 H new -ATOM 0 HB2 GLU A 70 3.888 34.949 35.659 1.00 0.00 H new -ATOM 0 HB3 GLU A 70 3.023 35.555 34.511 1.00 0.00 H new -ATOM 0 HG2 GLU A 70 5.700 34.839 33.972 1.00 0.00 H new -ATOM 0 HG3 GLU A 70 4.595 33.740 33.913 1.00 0.00 H new -ATOM 459 N HIS A 71 2.993 38.350 34.040 1.00 0.00 N -ATOM 460 CA HIS A 71 1.818 39.214 33.890 1.00 0.00 C -ATOM 461 C HIS A 71 1.047 38.895 32.613 1.00 0.00 C -ATOM 462 O HIS A 71 -0.077 38.383 32.675 1.00 0.00 O -ATOM 463 CB HIS A 71 2.211 40.688 33.914 1.00 0.00 C -ATOM 464 CG HIS A 71 0.955 41.564 34.026 1.00 0.00 C -ATOM 465 ND1 HIS A 71 0.084 41.420 35.065 1.00 0.00 N -ATOM 466 CD2 HIS A 71 0.493 42.532 33.214 1.00 0.00 C -ATOM 467 CE1 HIS A 71 -0.926 42.321 34.894 1.00 0.00 C -ATOM 468 NE2 HIS A 71 -0.675 43.013 33.743 1.00 0.00 N -ATOM 0 H HIS A 71 3.427 38.212 33.310 1.00 0.00 H new -ATOM 0 HA HIS A 71 1.236 39.038 34.646 1.00 0.00 H new -ATOM 0 HB2 HIS A 71 2.803 40.861 34.663 1.00 0.00 H new -ATOM 0 HB3 HIS A 71 2.701 40.913 33.108 1.00 0.00 H new -ATOM 0 HD2 HIS A 71 0.897 42.824 32.429 1.00 0.00 H new -ATOM 0 HE1 HIS A 71 -1.654 42.442 35.459 1.00 0.00 H new -ATOM 469 N ASN A 72 1.791 38.908 31.516 1.00 0.00 N -ATOM 470 CA ASN A 72 1.267 38.558 30.189 1.00 0.00 C -ATOM 471 C ASN A 72 2.005 37.349 29.627 1.00 0.00 C -ATOM 472 O ASN A 72 3.234 37.409 29.489 1.00 0.00 O -ATOM 473 CB ASN A 72 1.394 39.736 29.221 1.00 0.00 C -ATOM 474 CG ASN A 72 0.559 39.520 27.955 1.00 0.00 C -ATOM 475 OD1 ASN A 72 0.561 38.435 27.356 1.00 0.00 O -ATOM 476 ND2 ASN A 72 0.195 40.654 27.374 1.00 0.00 N -ATOM 0 H ASN A 72 2.624 39.122 31.514 1.00 0.00 H new -ATOM 0 HA ASN A 72 0.327 38.340 30.289 1.00 0.00 H new -ATOM 0 HB2 ASN A 72 1.108 40.551 29.663 1.00 0.00 H new -ATOM 0 HB3 ASN A 72 2.325 39.857 28.978 1.00 0.00 H new -ATOM 0 HD21 ASN A 72 -0.052 40.655 26.550 1.00 0.00 H new -ATOM 0 HD22 ASN A 72 0.206 41.389 27.821 1.00 0.00 H new -ATOM 477 N LEU A 73 1.331 36.224 29.791 1.00 0.00 N -ATOM 478 CA LEU A 73 1.793 34.907 29.321 1.00 0.00 C -ATOM 479 C LEU A 73 2.461 34.949 27.951 1.00 0.00 C -ATOM 480 O LEU A 73 3.630 34.566 27.819 1.00 0.00 O -ATOM 481 CB LEU A 73 0.630 33.921 29.232 1.00 0.00 C -ATOM 482 CG LEU A 73 0.010 33.567 30.581 1.00 0.00 C -ATOM 483 CD1 LEU A 73 -1.197 32.648 30.399 1.00 0.00 C -ATOM 484 CD2 LEU A 73 1.029 32.965 31.548 1.00 0.00 C -ATOM 0 H LEU A 73 0.569 36.194 30.189 1.00 0.00 H new -ATOM 0 HA LEU A 73 2.448 34.623 29.977 1.00 0.00 H new -ATOM 0 HB2 LEU A 73 -0.057 34.297 28.660 1.00 0.00 H new -ATOM 0 HB3 LEU A 73 0.940 33.107 28.806 1.00 0.00 H new -ATOM 0 HG LEU A 73 -0.297 34.395 30.983 1.00 0.00 H new -ATOM 0 HD11 LEU A 73 -1.576 32.435 31.266 1.00 0.00 H new -ATOM 0 HD12 LEU A 73 -1.865 33.095 29.856 1.00 0.00 H new -ATOM 0 HD13 LEU A 73 -0.918 31.830 29.959 1.00 0.00 H new -ATOM 0 HD21 LEU A 73 0.593 32.756 32.389 1.00 0.00 H new -ATOM 0 HD22 LEU A 73 1.398 32.154 31.165 1.00 0.00 H new -ATOM 0 HD23 LEU A 73 1.743 33.603 31.704 1.00 0.00 H new -ATOM 485 N ASN A 74 1.826 35.689 27.061 1.00 0.00 N -ATOM 486 CA ASN A 74 2.246 35.726 25.655 1.00 0.00 C -ATOM 487 C ASN A 74 3.200 36.870 25.339 1.00 0.00 C -ATOM 488 O ASN A 74 3.529 37.094 24.168 1.00 0.00 O -ATOM 489 CB ASN A 74 1.027 35.858 24.744 1.00 0.00 C -ATOM 490 CG ASN A 74 0.131 34.632 24.892 1.00 0.00 C -ATOM 491 OD1 ASN A 74 -1.050 34.768 25.237 1.00 0.00 O -ATOM 492 ND2 ASN A 74 0.781 33.479 24.908 1.00 0.00 N -ATOM 0 H ASN A 74 1.145 36.182 27.243 1.00 0.00 H new -ATOM 0 HA ASN A 74 2.716 34.892 25.497 1.00 0.00 H new -ATOM 0 HB2 ASN A 74 0.530 36.660 24.970 1.00 0.00 H new -ATOM 0 HB3 ASN A 74 1.312 35.951 23.821 1.00 0.00 H new -ATOM 0 HD21 ASN A 74 0.382 32.764 25.170 1.00 0.00 H new -ATOM 0 HD22 ASN A 74 1.603 33.445 24.656 1.00 0.00 H new -ATOM 493 N GLN A 75 3.560 37.616 26.369 1.00 0.00 N -ATOM 494 CA GLN A 75 4.381 38.816 26.146 1.00 0.00 C -ATOM 495 C GLN A 75 5.426 39.059 27.234 1.00 0.00 C -ATOM 496 O GLN A 75 5.204 38.678 28.391 1.00 0.00 O -ATOM 497 CB GLN A 75 3.422 39.999 26.042 1.00 0.00 C -ATOM 498 CG GLN A 75 4.055 41.328 25.650 1.00 0.00 C -ATOM 499 CD GLN A 75 2.940 42.369 25.596 1.00 0.00 C -ATOM 500 OE1 GLN A 75 1.797 42.020 25.269 1.00 0.00 O -ATOM 501 NE2 GLN A 75 3.199 43.479 26.266 1.00 0.00 N -ATOM 0 H GLN A 75 3.351 37.459 27.188 1.00 0.00 H new -ATOM 0 HA GLN A 75 4.895 38.695 25.332 1.00 0.00 H new -ATOM 0 HB2 GLN A 75 2.736 39.782 25.392 1.00 0.00 H new -ATOM 0 HB3 GLN A 75 2.978 40.111 26.897 1.00 0.00 H new -ATOM 0 HG2 GLN A 75 4.732 41.587 26.294 1.00 0.00 H new -ATOM 0 HG3 GLN A 75 4.496 41.255 24.789 1.00 0.00 H new -ATOM 0 HE21 GLN A 75 4.010 43.679 26.470 1.00 0.00 H new -ATOM 0 HE22 GLN A 75 2.556 44.001 26.498 1.00 0.00 H new -ATOM 502 N ASN A 76 6.635 39.357 26.778 1.00 0.00 N -ATOM 503 CA ASN A 76 7.767 39.666 27.659 1.00 0.00 C -ATOM 504 C ASN A 76 7.517 40.864 28.567 1.00 0.00 C -ATOM 505 O ASN A 76 7.250 41.972 28.083 1.00 0.00 O -ATOM 506 CB ASN A 76 9.045 39.902 26.863 1.00 0.00 C -ATOM 507 CG ASN A 76 10.128 40.351 27.839 1.00 0.00 C -ATOM 508 OD1 ASN A 76 10.501 39.584 28.737 1.00 0.00 O -ATOM 509 ND2 ASN A 76 10.295 41.663 27.884 1.00 0.00 N -ATOM 0 H ASN A 76 6.829 39.387 25.941 1.00 0.00 H new -ATOM 0 HA ASN A 76 7.871 38.884 28.223 1.00 0.00 H new -ATOM 0 HB2 ASN A 76 9.315 39.090 26.406 1.00 0.00 H new -ATOM 0 HB3 ASN A 76 8.901 40.577 26.181 1.00 0.00 H new -ATOM 0 HD21 ASN A 76 10.680 42.024 28.563 1.00 0.00 H new -ATOM 0 HD22 ASN A 76 10.018 42.154 27.235 1.00 0.00 H new -ATOM 510 N ASN A 77 7.289 40.535 29.825 1.00 0.00 N -ATOM 511 CA ASN A 77 7.003 41.553 30.845 1.00 0.00 C -ATOM 512 C ASN A 77 8.269 42.182 31.412 1.00 0.00 C -ATOM 513 O ASN A 77 8.192 43.078 32.262 1.00 0.00 O -ATOM 514 CB ASN A 77 6.183 40.955 31.985 1.00 0.00 C -ATOM 515 CG ASN A 77 4.822 40.537 31.443 1.00 0.00 C -ATOM 516 OD1 ASN A 77 4.568 39.330 31.346 1.00 0.00 O -ATOM 517 ND2 ASN A 77 4.283 41.450 30.651 1.00 0.00 N -ATOM 0 H ASN A 77 7.293 39.727 30.119 1.00 0.00 H new -ATOM 0 HA ASN A 77 6.495 42.251 30.403 1.00 0.00 H new -ATOM 0 HB2 ASN A 77 6.643 40.190 32.364 1.00 0.00 H new -ATOM 0 HB3 ASN A 77 6.076 41.604 32.698 1.00 0.00 H new -ATOM 0 HD21 ASN A 77 3.730 41.214 30.036 1.00 0.00 H new -ATOM 0 HD22 ASN A 77 4.486 42.280 30.751 1.00 0.00 H new -ATOM 518 N GLY A 78 9.376 41.523 31.104 1.00 0.00 N -ATOM 519 CA GLY A 78 10.712 41.940 31.557 1.00 0.00 C -ATOM 520 C GLY A 78 10.986 41.598 33.019 1.00 0.00 C -ATOM 521 O GLY A 78 12.048 41.939 33.555 1.00 0.00 O -ATOM 0 H GLY A 78 9.381 40.812 30.621 1.00 0.00 H new -ATOM 0 HA2 GLY A 78 11.383 41.515 31.000 1.00 0.00 H new -ATOM 0 HA3 GLY A 78 10.805 42.897 31.432 1.00 0.00 H new -ATOM 522 N THR A 79 9.988 41.024 33.665 1.00 0.00 N -ATOM 523 CA THR A 79 10.070 40.721 35.101 1.00 0.00 C -ATOM 524 C THR A 79 10.018 39.232 35.426 1.00 0.00 C -ATOM 525 O THR A 79 9.941 38.853 36.601 1.00 0.00 O -ATOM 526 CB THR A 79 8.919 41.419 35.814 1.00 0.00 C -ATOM 527 OG1 THR A 79 7.712 41.020 35.180 1.00 0.00 O -ATOM 528 CG2 THR A 79 9.035 42.938 35.723 1.00 0.00 C -ATOM 0 H THR A 79 9.245 40.797 33.296 1.00 0.00 H new -ATOM 0 HA THR A 79 10.935 41.040 35.403 1.00 0.00 H new -ATOM 0 HB THR A 79 8.936 41.172 36.752 1.00 0.00 H new -ATOM 0 HG1 THR A 79 7.493 40.255 35.450 1.00 0.00 H new -ATOM 0 HG21 THR A 79 8.288 43.348 36.186 1.00 0.00 H new -ATOM 0 HG22 THR A 79 9.866 43.224 36.133 1.00 0.00 H new -ATOM 0 HG23 THR A 79 9.025 43.208 34.791 1.00 0.00 H new -ATOM 529 N GLU A 80 9.991 38.418 34.385 1.00 0.00 N -ATOM 530 CA GLU A 80 9.866 36.963 34.547 1.00 0.00 C -ATOM 531 C GLU A 80 11.162 36.244 34.921 1.00 0.00 C -ATOM 532 O GLU A 80 12.247 36.818 34.767 1.00 0.00 O -ATOM 533 CB GLU A 80 9.300 36.315 33.283 1.00 0.00 C -ATOM 534 CG GLU A 80 7.969 36.913 32.826 1.00 0.00 C -ATOM 535 CD GLU A 80 8.200 37.919 31.699 1.00 0.00 C -ATOM 536 OE1 GLU A 80 8.938 38.893 31.883 1.00 0.00 O -ATOM 537 OE2 GLU A 80 7.616 37.755 30.621 1.00 0.00 O -ATOM 0 H GLU A 80 10.044 38.681 33.568 1.00 0.00 H new -ATOM 0 HA GLU A 80 9.258 36.859 35.295 1.00 0.00 H new -ATOM 0 HB2 GLU A 80 9.948 36.404 32.566 1.00 0.00 H new -ATOM 0 HB3 GLU A 80 9.181 35.366 33.442 1.00 0.00 H new -ATOM 0 HG2 GLU A 80 7.377 36.207 32.522 1.00 0.00 H new -ATOM 0 HG3 GLU A 80 7.530 37.349 33.573 1.00 0.00 H new -ATOM 538 N GLN A 81 10.972 35.270 35.801 1.00 0.00 N -ATOM 539 CA GLN A 81 11.982 34.266 36.177 1.00 0.00 C -ATOM 540 C GLN A 81 11.495 32.847 35.895 1.00 0.00 C -ATOM 541 O GLN A 81 10.441 32.432 36.393 1.00 0.00 O -ATOM 542 CB GLN A 81 12.413 34.364 37.641 1.00 0.00 C -ATOM 543 CG GLN A 81 13.423 35.475 37.918 1.00 0.00 C -ATOM 544 CD GLN A 81 13.762 35.494 39.408 1.00 0.00 C -ATOM 545 OE1 GLN A 81 14.423 34.579 39.920 1.00 0.00 O -ATOM 546 NE2 GLN A 81 13.193 36.470 40.095 1.00 0.00 N -ATOM 0 H GLN A 81 10.226 35.165 36.216 1.00 0.00 H new -ATOM 0 HA GLN A 81 12.754 34.462 35.624 1.00 0.00 H new -ATOM 0 HB2 GLN A 81 11.627 34.509 38.191 1.00 0.00 H new -ATOM 0 HB3 GLN A 81 12.797 33.516 37.913 1.00 0.00 H new -ATOM 0 HG2 GLN A 81 14.227 35.332 37.395 1.00 0.00 H new -ATOM 0 HG3 GLN A 81 13.058 36.332 37.648 1.00 0.00 H new -ATOM 0 HE21 GLN A 81 12.745 37.080 39.686 1.00 0.00 H new -ATOM 0 HE22 GLN A 81 13.271 36.495 40.951 1.00 0.00 H new -ATOM 547 N TYR A 82 12.243 32.172 35.042 1.00 0.00 N -ATOM 548 CA TYR A 82 11.929 30.816 34.578 1.00 0.00 C -ATOM 549 C TYR A 82 12.757 29.763 35.313 1.00 0.00 C -ATOM 550 O TYR A 82 13.991 29.858 35.330 1.00 0.00 O -ATOM 551 CB TYR A 82 12.231 30.718 33.081 1.00 0.00 C -ATOM 552 CG TYR A 82 11.497 31.791 32.258 1.00 0.00 C -ATOM 553 CD1 TYR A 82 12.178 32.912 31.806 1.00 0.00 C -ATOM 554 CD2 TYR A 82 10.159 31.624 31.942 1.00 0.00 C -ATOM 555 CE1 TYR A 82 11.514 33.883 31.046 1.00 0.00 C -ATOM 556 CE2 TYR A 82 9.487 32.588 31.179 1.00 0.00 C -ATOM 557 CZ TYR A 82 10.166 33.718 30.731 1.00 0.00 C -ATOM 558 OH TYR A 82 9.447 34.789 30.238 1.00 0.00 O -ATOM 0 H TYR A 82 12.967 32.490 34.703 1.00 0.00 H new -ATOM 0 HA TYR A 82 10.990 30.648 34.756 1.00 0.00 H new -ATOM 0 HB2 TYR A 82 13.187 30.805 32.941 1.00 0.00 H new -ATOM 0 HB3 TYR A 82 11.977 29.839 32.760 1.00 0.00 H new -ATOM 0 HD1 TYR A 82 13.079 33.019 32.009 1.00 0.00 H new -ATOM 0 HD2 TYR A 82 9.704 30.868 32.238 1.00 0.00 H new -ATOM 0 HE1 TYR A 82 11.972 34.637 30.752 1.00 0.00 H new -ATOM 0 HE2 TYR A 82 8.588 32.473 30.972 1.00 0.00 H new -ATOM 0 HH TYR A 82 8.655 34.551 30.092 1.00 0.00 H new -ATOM 559 N VAL A 83 12.079 28.976 36.134 1.00 0.00 N -ATOM 560 CA VAL A 83 12.748 27.925 36.920 1.00 0.00 C -ATOM 561 C VAL A 83 12.071 26.560 36.784 1.00 0.00 C -ATOM 562 O VAL A 83 10.872 26.498 36.492 1.00 0.00 O -ATOM 563 CB VAL A 83 12.813 28.354 38.391 1.00 0.00 C -ATOM 564 CG1 VAL A 83 11.432 28.490 39.028 1.00 0.00 C -ATOM 565 CG2 VAL A 83 13.743 27.485 39.235 1.00 0.00 C -ATOM 0 H VAL A 83 11.229 29.027 36.257 1.00 0.00 H new -ATOM 0 HA VAL A 83 13.645 27.819 36.566 1.00 0.00 H new -ATOM 0 HB VAL A 83 13.207 29.240 38.379 1.00 0.00 H new -ATOM 0 HG11 VAL A 83 11.528 28.762 39.954 1.00 0.00 H new -ATOM 0 HG12 VAL A 83 10.918 29.157 38.547 1.00 0.00 H new -ATOM 0 HG13 VAL A 83 10.972 27.637 38.988 1.00 0.00 H new -ATOM 0 HG21 VAL A 83 13.742 27.804 40.151 1.00 0.00 H new -ATOM 0 HG22 VAL A 83 13.435 26.565 39.213 1.00 0.00 H new -ATOM 0 HG23 VAL A 83 14.644 27.533 38.878 1.00 0.00 H new -ATOM 566 N GLY A 84 12.888 25.518 36.700 1.00 0.00 N -ATOM 567 CA GLY A 84 12.400 24.135 36.598 1.00 0.00 C -ATOM 568 C GLY A 84 12.061 23.521 37.956 1.00 0.00 C -ATOM 569 O GLY A 84 12.323 24.130 39.000 1.00 0.00 O -ATOM 0 H GLY A 84 13.745 25.587 36.700 1.00 0.00 H new -ATOM 0 HA2 GLY A 84 11.611 24.116 36.034 1.00 0.00 H new -ATOM 0 HA3 GLY A 84 13.074 23.591 36.161 1.00 0.00 H new -ATOM 570 N VAL A 85 11.223 22.501 37.895 1.00 0.00 N -ATOM 571 CA VAL A 85 10.757 21.769 39.082 1.00 0.00 C -ATOM 572 C VAL A 85 11.572 20.497 39.308 1.00 0.00 C -ATOM 573 O VAL A 85 11.672 19.674 38.390 1.00 0.00 O -ATOM 574 CB VAL A 85 9.284 21.404 38.881 1.00 0.00 C -ATOM 575 CG1 VAL A 85 8.728 20.541 40.012 1.00 0.00 C -ATOM 576 CG2 VAL A 85 8.416 22.637 38.633 1.00 0.00 C -ATOM 0 H VAL A 85 10.899 22.203 37.156 1.00 0.00 H new -ATOM 0 HA VAL A 85 10.867 22.335 39.862 1.00 0.00 H new -ATOM 0 HB VAL A 85 9.250 20.861 38.078 1.00 0.00 H new -ATOM 0 HG11 VAL A 85 7.796 20.339 39.837 1.00 0.00 H new -ATOM 0 HG12 VAL A 85 9.233 19.715 40.067 1.00 0.00 H new -ATOM 0 HG13 VAL A 85 8.802 21.021 40.852 1.00 0.00 H new -ATOM 0 HG21 VAL A 85 7.493 22.364 38.511 1.00 0.00 H new -ATOM 0 HG22 VAL A 85 8.478 23.235 39.394 1.00 0.00 H new -ATOM 0 HG23 VAL A 85 8.725 23.096 37.836 1.00 0.00 H new -ATOM 577 N GLN A 86 12.376 20.491 40.366 1.00 0.00 N -ATOM 578 CA GLN A 86 13.222 19.315 40.622 1.00 0.00 C -ATOM 579 C GLN A 86 12.514 18.201 41.389 1.00 0.00 C -ATOM 580 O GLN A 86 12.809 17.021 41.158 1.00 0.00 O -ATOM 581 CB GLN A 86 14.547 19.650 41.319 1.00 0.00 C -ATOM 582 CG GLN A 86 14.425 19.837 42.834 1.00 0.00 C -ATOM 583 CD GLN A 86 15.814 19.868 43.468 1.00 0.00 C -ATOM 584 OE1 GLN A 86 16.668 20.651 43.033 1.00 0.00 O -ATOM 585 NE2 GLN A 86 16.105 18.809 44.211 1.00 0.00 N -ATOM 0 H GLN A 86 12.451 21.132 40.935 1.00 0.00 H new -ATOM 0 HA GLN A 86 13.421 18.987 39.731 1.00 0.00 H new -ATOM 0 HB2 GLN A 86 15.184 18.941 41.140 1.00 0.00 H new -ATOM 0 HB3 GLN A 86 14.910 20.461 40.931 1.00 0.00 H new -ATOM 0 HG2 GLN A 86 13.953 20.662 43.029 1.00 0.00 H new -ATOM 0 HG3 GLN A 86 13.903 19.114 43.216 1.00 0.00 H new -ATOM 0 HE21 GLN A 86 15.476 18.294 44.490 1.00 0.00 H new -ATOM 0 HE22 GLN A 86 16.923 18.638 44.414 1.00 0.00 H new -ATOM 586 N LYS A 87 11.472 18.563 42.123 1.00 0.00 N -ATOM 587 CA LYS A 87 10.825 17.590 43.015 1.00 0.00 C -ATOM 588 C LYS A 87 9.357 17.894 43.308 1.00 0.00 C -ATOM 589 O LYS A 87 8.987 19.066 43.440 1.00 0.00 O -ATOM 590 CB LYS A 87 11.631 17.506 44.312 1.00 0.00 C -ATOM 591 CG LYS A 87 11.153 16.386 45.231 1.00 0.00 C -ATOM 592 CD LYS A 87 12.082 16.180 46.422 1.00 0.00 C -ATOM 593 CE LYS A 87 11.592 15.045 47.317 1.00 0.00 C -ATOM 594 NZ LYS A 87 11.477 13.803 46.542 1.00 0.00 N -ATOM 0 H LYS A 87 11.124 19.349 42.126 1.00 0.00 H new -ATOM 0 HA LYS A 87 10.819 16.736 42.556 1.00 0.00 H new -ATOM 0 HB2 LYS A 87 12.567 17.367 44.098 1.00 0.00 H new -ATOM 0 HB3 LYS A 87 11.570 18.353 44.782 1.00 0.00 H new -ATOM 0 HG2 LYS A 87 10.261 16.592 45.551 1.00 0.00 H new -ATOM 0 HG3 LYS A 87 11.090 15.560 44.726 1.00 0.00 H new -ATOM 0 HD2 LYS A 87 12.977 15.982 46.106 1.00 0.00 H new -ATOM 0 HD3 LYS A 87 12.138 17.000 46.937 1.00 0.00 H new -ATOM 0 HE2 LYS A 87 12.208 14.918 48.056 1.00 0.00 H new -ATOM 0 HE3 LYS A 87 10.732 15.275 47.701 1.00 0.00 H new -ATOM 0 HZ1 LYS A 87 11.722 13.113 47.048 1.00 0.00 H new -ATOM 0 HZ2 LYS A 87 10.634 13.694 46.280 1.00 0.00 H new -ATOM 0 HZ3 LYS A 87 12.006 13.849 45.828 1.00 0.00 H new -ATOM 595 N ILE A 88 8.523 16.888 43.078 1.00 0.00 N -ATOM 596 CA ILE A 88 7.067 16.985 43.256 1.00 0.00 C -ATOM 597 C ILE A 88 6.543 16.115 44.399 1.00 0.00 C -ATOM 598 O ILE A 88 6.863 14.922 44.463 1.00 0.00 O -ATOM 599 CB ILE A 88 6.377 16.581 41.952 1.00 0.00 C -ATOM 600 CG1 ILE A 88 6.830 17.443 40.775 1.00 0.00 C -ATOM 601 CG2 ILE A 88 4.855 16.545 42.077 1.00 0.00 C -ATOM 602 CD1 ILE A 88 6.153 17.035 39.469 1.00 0.00 C -ATOM 0 H ILE A 88 8.785 16.114 42.809 1.00 0.00 H new -ATOM 0 HA ILE A 88 6.866 17.905 43.487 1.00 0.00 H new -ATOM 0 HB ILE A 88 6.658 15.671 41.767 1.00 0.00 H new -ATOM 0 HG12 ILE A 88 6.633 18.374 40.963 1.00 0.00 H new -ATOM 0 HG13 ILE A 88 7.792 17.372 40.675 1.00 0.00 H new -ATOM 0 HG21 ILE A 88 4.466 16.285 41.227 1.00 0.00 H new -ATOM 0 HG22 ILE A 88 4.601 15.903 42.758 1.00 0.00 H new -ATOM 0 HG23 ILE A 88 4.530 17.425 42.325 1.00 0.00 H new -ATOM 0 HD11 ILE A 88 6.467 17.605 38.750 1.00 0.00 H new -ATOM 0 HD12 ILE A 88 6.369 16.111 39.267 1.00 0.00 H new -ATOM 0 HD13 ILE A 88 5.192 17.129 39.559 1.00 0.00 H new -ATOM 603 N VAL A 89 6.030 16.788 45.419 1.00 0.00 N -ATOM 604 CA VAL A 89 5.454 16.124 46.596 1.00 0.00 C -ATOM 605 C VAL A 89 3.939 16.294 46.684 1.00 0.00 C -ATOM 606 O VAL A 89 3.453 17.394 46.971 1.00 0.00 O -ATOM 607 CB VAL A 89 6.080 16.671 47.879 1.00 0.00 C -ATOM 608 CG1 VAL A 89 5.583 15.917 49.112 1.00 0.00 C -ATOM 609 CG2 VAL A 89 7.606 16.680 47.814 1.00 0.00 C -ATOM 0 H VAL A 89 6.003 17.647 45.455 1.00 0.00 H new -ATOM 0 HA VAL A 89 5.649 15.179 46.498 1.00 0.00 H new -ATOM 0 HB VAL A 89 5.791 17.593 47.961 1.00 0.00 H new -ATOM 0 HG11 VAL A 89 5.998 16.287 49.907 1.00 0.00 H new -ATOM 0 HG12 VAL A 89 4.619 16.006 49.179 1.00 0.00 H new -ATOM 0 HG13 VAL A 89 5.816 14.979 49.033 1.00 0.00 H new -ATOM 0 HG21 VAL A 89 7.963 17.033 48.644 1.00 0.00 H new -ATOM 0 HG22 VAL A 89 7.930 15.775 47.682 1.00 0.00 H new -ATOM 0 HG23 VAL A 89 7.895 17.238 47.075 1.00 0.00 H new -ATOM 610 N VAL A 90 3.233 15.282 46.218 1.00 0.00 N -ATOM 611 CA VAL A 90 1.768 15.244 46.294 1.00 0.00 C -ATOM 612 C VAL A 90 1.308 14.585 47.594 1.00 0.00 C -ATOM 613 O VAL A 90 2.090 13.818 48.170 1.00 0.00 O -ATOM 614 CB VAL A 90 1.232 14.478 45.083 1.00 0.00 C -ATOM 615 CG1 VAL A 90 1.958 13.154 44.858 1.00 0.00 C -ATOM 616 CG2 VAL A 90 -0.284 14.309 45.089 1.00 0.00 C -ATOM 0 H VAL A 90 3.583 14.590 45.845 1.00 0.00 H new -ATOM 0 HA VAL A 90 1.421 16.150 46.287 1.00 0.00 H new -ATOM 0 HB VAL A 90 1.430 15.041 44.318 1.00 0.00 H new -ATOM 0 HG11 VAL A 90 1.584 12.707 44.082 1.00 0.00 H new -ATOM 0 HG12 VAL A 90 2.901 13.323 44.709 1.00 0.00 H new -ATOM 0 HG13 VAL A 90 1.850 12.589 45.639 1.00 0.00 H new -ATOM 0 HG21 VAL A 90 -0.558 13.818 44.299 1.00 0.00 H new -ATOM 0 HG22 VAL A 90 -0.552 13.820 45.883 1.00 0.00 H new -ATOM 0 HG23 VAL A 90 -0.707 15.182 45.090 1.00 0.00 H new -ATOM 617 N HIS A 91 0.351 15.248 48.238 1.00 0.00 N -ATOM 618 CA HIS A 91 -0.248 14.762 49.493 1.00 0.00 C -ATOM 619 C HIS A 91 -0.636 13.285 49.407 1.00 0.00 C -ATOM 620 O HIS A 91 -1.205 12.869 48.390 1.00 0.00 O -ATOM 621 CB HIS A 91 -1.476 15.599 49.852 1.00 0.00 C -ATOM 622 CG HIS A 91 -1.871 15.369 51.319 1.00 0.00 C -ATOM 623 ND1 HIS A 91 -2.390 14.187 51.755 1.00 0.00 N -ATOM 624 CD2 HIS A 91 -1.773 16.198 52.369 1.00 0.00 C -ATOM 625 CE1 HIS A 91 -2.615 14.294 53.100 1.00 0.00 C -ATOM 626 NE2 HIS A 91 -2.232 15.547 53.480 1.00 0.00 N -ATOM 0 H HIS A 91 0.026 15.995 47.963 1.00 0.00 H new -ATOM 0 HA HIS A 91 0.423 14.853 50.188 1.00 0.00 H new -ATOM 0 HB2 HIS A 91 -1.288 16.539 49.705 1.00 0.00 H new -ATOM 0 HB3 HIS A 91 -2.216 15.364 49.271 1.00 0.00 H new -ATOM 0 HD2 HIS A 91 -1.448 17.069 52.345 1.00 0.00 H new -ATOM 0 HE1 HIS A 91 -2.965 13.634 53.654 1.00 0.00 H new -ATOM 627 N PRO A 92 0.019 12.491 50.246 1.00 0.00 N -ATOM 628 CA PRO A 92 -0.108 11.019 50.318 1.00 0.00 C -ATOM 629 C PRO A 92 -1.524 10.449 50.234 1.00 0.00 C -ATOM 630 O PRO A 92 -1.698 9.328 49.741 1.00 0.00 O -ATOM 631 CB PRO A 92 0.585 10.591 51.611 1.00 0.00 C -ATOM 632 CG PRO A 92 0.850 11.883 52.368 1.00 0.00 C -ATOM 633 CD PRO A 92 0.973 12.940 51.278 1.00 0.00 C -ATOM 0 HA PRO A 92 0.307 10.652 49.522 1.00 0.00 H new -ATOM 0 HB2 PRO A 92 0.024 9.991 52.127 1.00 0.00 H new -ATOM 0 HB3 PRO A 92 1.411 10.118 51.426 1.00 0.00 H new -ATOM 0 HG2 PRO A 92 0.127 12.089 52.981 1.00 0.00 H new -ATOM 0 HG3 PRO A 92 1.661 11.824 52.897 1.00 0.00 H new -ATOM 0 HD2 PRO A 92 0.748 13.823 51.611 1.00 0.00 H new -ATOM 0 HD3 PRO A 92 1.877 12.990 50.930 1.00 0.00 H new -ATOM 634 N TYR A 93 -2.514 11.288 50.487 1.00 0.00 N -ATOM 635 CA TYR A 93 -3.923 10.872 50.423 1.00 0.00 C -ATOM 636 C TYR A 93 -4.625 11.286 49.131 1.00 0.00 C -ATOM 637 O TYR A 93 -5.791 10.925 48.922 1.00 0.00 O -ATOM 638 CB TYR A 93 -4.729 11.373 51.623 1.00 0.00 C -ATOM 639 CG TYR A 93 -4.456 10.605 52.928 1.00 0.00 C -ATOM 640 CD1 TYR A 93 -3.910 9.331 52.899 1.00 0.00 C -ATOM 641 CD2 TYR A 93 -4.802 11.178 54.141 1.00 0.00 C -ATOM 642 CE1 TYR A 93 -3.681 8.635 54.093 1.00 0.00 C -ATOM 643 CE2 TYR A 93 -4.579 10.490 55.339 1.00 0.00 C -ATOM 644 CZ TYR A 93 -4.013 9.216 55.317 1.00 0.00 C -ATOM 645 OH TYR A 93 -4.212 8.391 56.404 1.00 0.00 O -ATOM 0 H TYR A 93 -2.399 12.113 50.701 1.00 0.00 H new -ATOM 0 HA TYR A 93 -3.892 9.903 50.443 1.00 0.00 H new -ATOM 0 HB2 TYR A 93 -4.531 12.312 51.764 1.00 0.00 H new -ATOM 0 HB3 TYR A 93 -5.674 11.311 51.414 1.00 0.00 H new -ATOM 0 HD1 TYR A 93 -3.695 8.937 52.084 1.00 0.00 H new -ATOM 0 HD2 TYR A 93 -5.185 12.025 54.159 1.00 0.00 H new -ATOM 0 HE1 TYR A 93 -3.307 7.784 54.070 1.00 0.00 H new -ATOM 0 HE2 TYR A 93 -4.808 10.883 56.150 1.00 0.00 H new -ATOM 0 HH TYR A 93 -4.404 8.855 57.077 1.00 0.00 H new -ATOM 646 N TRP A 94 -3.904 11.996 48.269 1.00 0.00 N -ATOM 647 CA TRP A 94 -4.473 12.415 46.974 1.00 0.00 C -ATOM 648 C TRP A 94 -4.760 11.249 46.031 1.00 0.00 C -ATOM 649 O TRP A 94 -3.999 10.273 46.026 1.00 0.00 O -ATOM 650 CB TRP A 94 -3.651 13.509 46.281 1.00 0.00 C -ATOM 651 CG TRP A 94 -4.100 13.773 44.830 1.00 0.00 C -ATOM 652 CD1 TRP A 94 -3.470 13.459 43.676 1.00 0.00 C -ATOM 653 CD2 TRP A 94 -5.267 14.428 44.428 1.00 0.00 C -ATOM 654 NE1 TRP A 94 -4.208 13.875 42.587 1.00 0.00 N -ATOM 655 CE2 TRP A 94 -5.268 14.443 43.011 1.00 0.00 C -ATOM 656 CE3 TRP A 94 -6.306 14.982 45.158 1.00 0.00 C -ATOM 657 CZ2 TRP A 94 -6.296 14.987 42.260 1.00 0.00 C -ATOM 658 CZ3 TRP A 94 -7.347 15.540 44.402 1.00 0.00 C -ATOM 659 CH2 TRP A 94 -7.342 15.542 43.002 1.00 0.00 C -ATOM 0 H TRP A 94 -3.093 12.247 48.405 1.00 0.00 H new -ATOM 0 HA TRP A 94 -5.332 12.806 47.198 1.00 0.00 H new -ATOM 0 HB2 TRP A 94 -3.722 14.331 46.791 1.00 0.00 H new -ATOM 0 HB3 TRP A 94 -2.715 13.254 46.283 1.00 0.00 H new -ATOM 0 HD1 TRP A 94 -2.651 13.022 43.623 1.00 0.00 H new -ATOM 0 HE1 TRP A 94 -3.990 13.769 41.762 1.00 0.00 H new -ATOM 0 HE3 TRP A 94 -6.313 14.984 46.088 1.00 0.00 H new -ATOM 0 HZ2 TRP A 94 -6.291 14.983 41.330 1.00 0.00 H new -ATOM 0 HZ3 TRP A 94 -8.068 15.923 44.847 1.00 0.00 H new -ATOM 0 HH2 TRP A 94 -8.059 15.926 42.551 1.00 0.00 H new -ATOM 660 N ASN A 95 -6.055 11.147 45.794 1.00 0.00 N -ATOM 661 CA ASN A 95 -6.680 10.169 44.898 1.00 0.00 C -ATOM 662 C ASN A 95 -7.447 10.837 43.759 1.00 0.00 C -ATOM 663 O ASN A 95 -8.402 11.574 44.033 1.00 0.00 O -ATOM 664 CB ASN A 95 -7.625 9.296 45.718 1.00 0.00 C -ATOM 665 CG ASN A 95 -8.506 8.455 44.798 1.00 0.00 C -ATOM 666 OD1 ASN A 95 -9.603 8.059 45.210 1.00 0.00 O -ATOM 667 ND2 ASN A 95 -7.907 7.967 43.724 1.00 0.00 N -ATOM 0 H ASN A 95 -6.629 11.669 46.166 1.00 0.00 H new -ATOM 0 HA ASN A 95 -5.980 9.633 44.493 1.00 0.00 H new -ATOM 0 HB2 ASN A 95 -7.113 8.717 46.304 1.00 0.00 H new -ATOM 0 HB3 ASN A 95 -8.180 9.854 46.285 1.00 0.00 H new -ATOM 0 HD21 ASN A 95 -8.281 7.339 43.271 1.00 0.00 H new -ATOM 0 HD22 ASN A 95 -7.143 8.278 43.479 1.00 0.00 H new -ATOM 668 N THR A 96 -6.731 10.937 42.648 1.00 0.00 N -ATOM 669 CA THR A 96 -7.162 11.569 41.388 1.00 0.00 C -ATOM 670 C THR A 96 -8.637 11.360 41.051 1.00 0.00 C -ATOM 671 O THR A 96 -9.314 12.280 40.575 1.00 0.00 O -ATOM 672 CB THR A 96 -6.301 11.051 40.235 1.00 0.00 C -ATOM 673 OG1 THR A 96 -4.929 11.087 40.610 1.00 0.00 O -ATOM 674 CG2 THR A 96 -6.499 11.846 38.945 1.00 0.00 C -ATOM 0 H THR A 96 -5.932 10.622 42.597 1.00 0.00 H new -ATOM 0 HA THR A 96 -7.046 12.524 41.514 1.00 0.00 H new -ATOM 0 HB THR A 96 -6.581 10.140 40.056 1.00 0.00 H new -ATOM 0 HG1 THR A 96 -4.589 11.813 40.358 1.00 0.00 H new -ATOM 0 HG21 THR A 96 -5.933 11.479 38.248 1.00 0.00 H new -ATOM 0 HG22 THR A 96 -7.427 11.790 38.670 1.00 0.00 H new -ATOM 0 HG23 THR A 96 -6.263 12.774 39.097 1.00 0.00 H new -ATOM 675 N ASP A 97 -9.113 10.157 41.319 1.00 0.00 N -ATOM 676 CA ASP A 97 -10.493 9.794 40.982 1.00 0.00 C -ATOM 677 C ASP A 97 -11.503 10.329 41.989 1.00 0.00 C -ATOM 678 O ASP A 97 -12.715 10.155 41.813 1.00 0.00 O -ATOM 679 CB ASP A 97 -10.628 8.278 40.875 1.00 0.00 C -ATOM 680 CG ASP A 97 -9.646 7.775 39.822 1.00 0.00 C -ATOM 681 OD1 ASP A 97 -9.415 8.490 38.840 1.00 0.00 O -ATOM 682 OD2 ASP A 97 -8.926 6.807 40.093 1.00 0.00 O -ATOM 0 H ASP A 97 -8.659 9.531 41.696 1.00 0.00 H new -ATOM 0 HA ASP A 97 -10.691 10.206 40.126 1.00 0.00 H new -ATOM 0 HB2 ASP A 97 -10.445 7.862 41.732 1.00 0.00 H new -ATOM 0 HB3 ASP A 97 -11.535 8.037 40.631 1.00 0.00 H new -ATOM 683 N ASP A 98 -10.982 10.840 43.089 1.00 0.00 N -ATOM 684 CA ASP A 98 -11.858 11.371 44.140 1.00 0.00 C -ATOM 685 C ASP A 98 -11.425 12.754 44.619 1.00 0.00 C -ATOM 686 O ASP A 98 -10.800 12.879 45.679 1.00 0.00 O -ATOM 687 CB ASP A 98 -11.891 10.399 45.316 1.00 0.00 C -ATOM 688 CG ASP A 98 -13.180 10.571 46.117 1.00 0.00 C -ATOM 689 OD1 ASP A 98 -13.910 11.547 45.901 1.00 0.00 O -ATOM 690 OD2 ASP A 98 -13.551 9.641 46.844 1.00 0.00 O -ATOM 0 H ASP A 98 -10.140 10.893 43.254 1.00 0.00 H new -ATOM 0 HA ASP A 98 -12.745 11.467 43.760 1.00 0.00 H new -ATOM 0 HB2 ASP A 98 -11.825 9.487 44.991 1.00 0.00 H new -ATOM 0 HB3 ASP A 98 -11.124 10.552 45.890 1.00 0.00 H new -ATOM 691 N VAL A 99 -11.543 13.717 43.722 1.00 0.00 N -ATOM 692 CA VAL A 99 -11.178 15.101 44.049 1.00 0.00 C -ATOM 693 C VAL A 99 -12.121 15.687 45.098 1.00 0.00 C -ATOM 694 O VAL A 99 -11.664 16.435 45.973 1.00 0.00 O -ATOM 695 CB VAL A 99 -11.153 15.984 42.797 1.00 0.00 C -ATOM 696 CG1 VAL A 99 -10.570 15.230 41.604 1.00 0.00 C -ATOM 697 CG2 VAL A 99 -12.515 16.579 42.443 1.00 0.00 C -ATOM 0 H VAL A 99 -11.830 13.600 42.920 1.00 0.00 H new -ATOM 0 HA VAL A 99 -10.282 15.083 44.421 1.00 0.00 H new -ATOM 0 HB VAL A 99 -10.575 16.732 43.012 1.00 0.00 H new -ATOM 0 HG11 VAL A 99 -10.565 15.809 40.826 1.00 0.00 H new -ATOM 0 HG12 VAL A 99 -9.662 14.955 41.807 1.00 0.00 H new -ATOM 0 HG13 VAL A 99 -11.112 14.447 41.420 1.00 0.00 H new -ATOM 0 HG21 VAL A 99 -12.432 17.125 41.645 1.00 0.00 H new -ATOM 0 HG22 VAL A 99 -13.149 15.863 42.280 1.00 0.00 H new -ATOM 0 HG23 VAL A 99 -12.830 17.128 43.178 1.00 0.00 H new -ATOM 698 N ALA A 99A -13.223 14.968 45.263 1.00 0.00 N -ATOM 699 CA ALA A 99A -14.281 15.336 46.205 1.00 0.00 C -ATOM 700 C ALA A 99A -13.908 14.916 47.620 1.00 0.00 C -ATOM 701 O ALA A 99A -14.311 15.580 48.582 1.00 0.00 O -ATOM 702 CB ALA A 99A -15.598 14.678 45.801 1.00 0.00 C -ATOM 0 H ALA A 99A -13.383 14.244 44.828 1.00 0.00 H new -ATOM 0 HA ALA A 99A -14.387 16.300 46.184 1.00 0.00 H new -ATOM 0 HB1 ALA A 99A -16.292 14.928 46.431 1.00 0.00 H new -ATOM 0 HB2 ALA A 99A -15.848 14.973 44.912 1.00 0.00 H new -ATOM 0 HB3 ALA A 99A -15.492 13.714 45.803 1.00 0.00 H new -ATOM 703 N ALA A 99B -12.853 14.116 47.664 1.00 0.00 N -ATOM 704 CA ALA A 99B -12.305 13.657 48.946 1.00 0.00 C -ATOM 705 C ALA A 99B -11.352 14.682 49.551 1.00 0.00 C -ATOM 706 O ALA A 99B -11.244 14.781 50.780 1.00 0.00 O -ATOM 707 CB ALA A 99B -11.585 12.322 48.788 1.00 0.00 C -ATOM 0 H ALA A 99B -12.437 13.825 46.970 1.00 0.00 H new -ATOM 0 HA ALA A 99B -13.057 13.543 49.549 1.00 0.00 H new -ATOM 0 HB1 ALA A 99B -11.233 12.041 49.647 1.00 0.00 H new -ATOM 0 HB2 ALA A 99B -12.208 11.655 48.460 1.00 0.00 H new -ATOM 0 HB3 ALA A 99B -10.856 12.420 48.156 1.00 0.00 H new -ATOM 708 N GLY A 100 -10.876 15.568 48.690 1.00 0.00 N -ATOM 709 CA GLY A 100 -9.966 16.648 49.106 1.00 0.00 C -ATOM 710 C GLY A 100 -8.503 16.360 48.781 1.00 0.00 C -ATOM 711 O GLY A 100 -8.241 15.534 47.898 1.00 0.00 O -ATOM 0 H GLY A 100 -11.064 15.568 47.851 1.00 0.00 H new -ATOM 0 HA2 GLY A 100 -10.232 17.473 48.670 1.00 0.00 H new -ATOM 0 HA3 GLY A 100 -10.057 16.790 50.061 1.00 0.00 H new -ATOM 712 N TYR A 101 -7.656 16.730 49.740 1.00 0.00 N -ATOM 713 CA TYR A 101 -6.188 16.562 49.721 1.00 0.00 C -ATOM 714 C TYR A 101 -5.529 17.024 48.421 1.00 0.00 C -ATOM 715 O TYR A 101 -4.418 16.586 48.094 1.00 0.00 O -ATOM 716 CB TYR A 101 -5.807 15.103 49.995 1.00 0.00 C -ATOM 717 CG TYR A 101 -6.493 14.555 51.258 1.00 0.00 C -ATOM 718 CD1 TYR A 101 -6.084 14.975 52.513 1.00 0.00 C -ATOM 719 CD2 TYR A 101 -7.521 13.631 51.139 1.00 0.00 C -ATOM 720 CE1 TYR A 101 -6.710 14.479 53.662 1.00 0.00 C -ATOM 721 CE2 TYR A 101 -8.153 13.129 52.281 1.00 0.00 C -ATOM 722 CZ TYR A 101 -7.747 13.556 53.542 1.00 0.00 C -ATOM 723 OH TYR A 101 -8.429 13.135 54.664 1.00 0.00 O -ATOM 0 H TYR A 101 -7.931 17.107 50.462 1.00 0.00 H new -ATOM 0 HA TYR A 101 -5.852 17.136 50.427 1.00 0.00 H new -ATOM 0 HB2 TYR A 101 -6.053 14.557 49.232 1.00 0.00 H new -ATOM 0 HB3 TYR A 101 -4.845 15.034 50.095 1.00 0.00 H new -ATOM 0 HD1 TYR A 101 -5.390 15.589 52.592 1.00 0.00 H new -ATOM 0 HD2 TYR A 101 -7.791 13.344 50.296 1.00 0.00 H new -ATOM 0 HE1 TYR A 101 -6.435 14.765 54.503 1.00 0.00 H new -ATOM 0 HE2 TYR A 101 -8.843 12.511 52.198 1.00 0.00 H new -ATOM 0 HH TYR A 101 -9.023 12.584 54.441 1.00 0.00 H new -ATOM 724 N ASP A 102 -6.208 17.933 47.734 1.00 0.00 N -ATOM 725 CA ASP A 102 -5.750 18.476 46.446 1.00 0.00 C -ATOM 726 C ASP A 102 -4.710 19.581 46.620 1.00 0.00 C -ATOM 727 O ASP A 102 -5.042 20.772 46.557 1.00 0.00 O -ATOM 728 CB ASP A 102 -6.944 18.992 45.641 1.00 0.00 C -ATOM 729 CG ASP A 102 -6.519 19.337 44.213 1.00 0.00 C -ATOM 730 OD1 ASP A 102 -5.434 18.928 43.785 1.00 0.00 O -ATOM 731 OD2 ASP A 102 -7.325 19.910 43.470 1.00 0.00 O -ATOM 0 H ASP A 102 -6.958 18.260 48.000 1.00 0.00 H new -ATOM 0 HA ASP A 102 -5.321 17.753 45.962 1.00 0.00 H new -ATOM 0 HB2 ASP A 102 -7.643 18.320 45.623 1.00 0.00 H new -ATOM 0 HB3 ASP A 102 -7.316 19.777 46.072 1.00 0.00 H new -ATOM 732 N ILE A 103 -3.586 19.163 47.171 1.00 0.00 N -ATOM 733 CA ILE A 103 -2.436 20.043 47.406 1.00 0.00 C -ATOM 734 C ILE A 103 -1.097 19.347 47.153 1.00 0.00 C -ATOM 735 O ILE A 103 -1.015 18.120 47.300 1.00 0.00 O -ATOM 736 CB ILE A 103 -2.502 20.612 48.828 1.00 0.00 C -ATOM 737 CG1 ILE A 103 -1.398 21.626 49.128 1.00 0.00 C -ATOM 738 CG2 ILE A 103 -2.603 19.525 49.898 1.00 0.00 C -ATOM 739 CD1 ILE A 103 -1.498 22.182 50.546 1.00 0.00 C -ATOM 0 H ILE A 103 -3.459 18.351 47.425 1.00 0.00 H new -ATOM 0 HA ILE A 103 -2.487 20.770 46.766 1.00 0.00 H new -ATOM 0 HB ILE A 103 -3.333 21.110 48.865 1.00 0.00 H new -ATOM 0 HG12 ILE A 103 -0.533 21.205 49.007 1.00 0.00 H new -ATOM 0 HG13 ILE A 103 -1.449 22.356 48.491 1.00 0.00 H new -ATOM 0 HG21 ILE A 103 -2.642 19.937 50.775 1.00 0.00 H new -ATOM 0 HG22 ILE A 103 -3.406 19.000 49.752 1.00 0.00 H new -ATOM 0 HG23 ILE A 103 -1.826 18.947 49.847 1.00 0.00 H new -ATOM 0 HD11 ILE A 103 -0.782 22.819 50.695 1.00 0.00 H new -ATOM 0 HD12 ILE A 103 -2.353 22.625 50.661 1.00 0.00 H new -ATOM 0 HD13 ILE A 103 -1.422 21.456 51.185 1.00 0.00 H new -ATOM 740 N ALA A 104 -0.272 20.027 46.367 1.00 0.00 N -ATOM 741 CA ALA A 104 1.094 19.575 46.070 1.00 0.00 C -ATOM 742 C ALA A 104 2.149 20.658 46.285 1.00 0.00 C -ATOM 743 O ALA A 104 1.815 21.848 46.343 1.00 0.00 O -ATOM 744 CB ALA A 104 1.189 19.053 44.639 1.00 0.00 C -ATOM 0 H ALA A 104 -0.484 20.768 45.986 1.00 0.00 H new -ATOM 0 HA ALA A 104 1.281 18.861 46.699 1.00 0.00 H new -ATOM 0 HB1 ALA A 104 2.096 18.760 44.461 1.00 0.00 H new -ATOM 0 HB2 ALA A 104 0.580 18.307 44.526 1.00 0.00 H new -ATOM 0 HB3 ALA A 104 0.951 19.761 44.020 1.00 0.00 H new -ATOM 745 N LEU A 105 3.321 20.199 46.694 1.00 0.00 N -ATOM 746 CA LEU A 105 4.499 21.053 46.901 1.00 0.00 C -ATOM 747 C LEU A 105 5.615 20.743 45.906 1.00 0.00 C -ATOM 748 O LEU A 105 5.833 19.573 45.570 1.00 0.00 O -ATOM 749 CB LEU A 105 5.030 20.928 48.329 1.00 0.00 C -ATOM 750 CG LEU A 105 4.076 21.488 49.385 1.00 0.00 C -ATOM 751 CD1 LEU A 105 4.611 21.270 50.800 1.00 0.00 C -ATOM 752 CD2 LEU A 105 3.747 22.959 49.141 1.00 0.00 C -ATOM 0 H LEU A 105 3.465 19.368 46.864 1.00 0.00 H new -ATOM 0 HA LEU A 105 4.207 21.966 46.752 1.00 0.00 H new -ATOM 0 HB2 LEU A 105 5.202 19.993 48.522 1.00 0.00 H new -ATOM 0 HB3 LEU A 105 5.880 21.392 48.392 1.00 0.00 H new -ATOM 0 HG LEU A 105 3.247 20.991 49.302 1.00 0.00 H new -ATOM 0 HD11 LEU A 105 3.984 21.636 51.443 1.00 0.00 H new -ATOM 0 HD12 LEU A 105 4.722 20.320 50.961 1.00 0.00 H new -ATOM 0 HD13 LEU A 105 5.467 21.716 50.895 1.00 0.00 H new -ATOM 0 HD21 LEU A 105 3.142 23.274 49.830 1.00 0.00 H new -ATOM 0 HD22 LEU A 105 4.564 23.482 49.165 1.00 0.00 H new -ATOM 0 HD23 LEU A 105 3.326 23.057 48.272 1.00 0.00 H new -ATOM 753 N LEU A 106 6.080 21.791 45.245 1.00 0.00 N -ATOM 754 CA LEU A 106 7.111 21.676 44.203 1.00 0.00 C -ATOM 755 C LEU A 106 8.433 22.326 44.601 1.00 0.00 C -ATOM 756 O LEU A 106 8.523 23.559 44.675 1.00 0.00 O -ATOM 757 CB LEU A 106 6.652 22.352 42.910 1.00 0.00 C -ATOM 758 CG LEU A 106 5.274 21.910 42.418 1.00 0.00 C -ATOM 759 CD1 LEU A 106 4.835 22.734 41.209 1.00 0.00 C -ATOM 760 CD2 LEU A 106 5.190 20.410 42.137 1.00 0.00 C -ATOM 0 H LEU A 106 5.811 22.596 45.383 1.00 0.00 H new -ATOM 0 HA LEU A 106 7.247 20.724 44.078 1.00 0.00 H new -ATOM 0 HB2 LEU A 106 6.641 23.312 43.047 1.00 0.00 H new -ATOM 0 HB3 LEU A 106 7.304 22.172 42.215 1.00 0.00 H new -ATOM 0 HG LEU A 106 4.653 22.080 43.144 1.00 0.00 H new -ATOM 0 HD11 LEU A 106 3.960 22.436 40.915 1.00 0.00 H new -ATOM 0 HD12 LEU A 106 4.792 23.671 41.455 1.00 0.00 H new -ATOM 0 HD13 LEU A 106 5.474 22.618 40.489 1.00 0.00 H new -ATOM 0 HD21 LEU A 106 4.297 20.188 41.829 1.00 0.00 H new -ATOM 0 HD22 LEU A 106 5.836 20.172 41.454 1.00 0.00 H new -ATOM 0 HD23 LEU A 106 5.383 19.917 42.950 1.00 0.00 H new -ATOM 761 N ARG A 107 9.442 21.495 44.803 1.00 0.00 N -ATOM 762 CA ARG A 107 10.789 22.012 45.062 1.00 0.00 C -ATOM 763 C ARG A 107 11.502 22.390 43.770 1.00 0.00 C -ATOM 764 O ARG A 107 11.527 21.579 42.835 1.00 0.00 O -ATOM 765 CB ARG A 107 11.656 21.040 45.859 1.00 0.00 C -ATOM 766 CG ARG A 107 13.064 21.610 46.026 1.00 0.00 C -ATOM 767 CD ARG A 107 14.001 20.717 46.835 1.00 0.00 C -ATOM 768 NE ARG A 107 15.364 21.267 46.755 1.00 0.00 N -ATOM 769 CZ ARG A 107 16.016 21.793 47.784 1.00 0.00 C -ATOM 770 NH1 ARG A 107 17.235 22.271 47.590 1.00 0.00 N -ATOM 771 NH2 ARG A 107 15.639 21.492 49.017 1.00 0.00 N -ATOM 0 H ARG A 107 9.377 20.637 44.796 1.00 0.00 H new -ATOM 0 HA ARG A 107 10.663 22.808 45.602 1.00 0.00 H new -ATOM 0 HB2 ARG A 107 11.259 20.880 46.729 1.00 0.00 H new -ATOM 0 HB3 ARG A 107 11.697 20.184 45.404 1.00 0.00 H new -ATOM 0 HG2 ARG A 107 13.450 21.757 45.148 1.00 0.00 H new -ATOM 0 HG3 ARG A 107 13.004 22.476 46.458 1.00 0.00 H new -ATOM 0 HD2 ARG A 107 13.710 20.674 47.759 1.00 0.00 H new -ATOM 0 HD3 ARG A 107 13.983 19.811 46.489 1.00 0.00 H new -ATOM 0 HE ARG A 107 15.763 21.246 45.993 1.00 0.00 H new -ATOM 0 HH11 ARG A 107 17.591 22.237 46.808 1.00 0.00 H new -ATOM 0 HH12 ARG A 107 17.671 22.615 48.246 1.00 0.00 H new -ATOM 0 HH21 ARG A 107 14.976 20.959 49.146 1.00 0.00 H new -ATOM 0 HH22 ARG A 107 16.057 21.829 49.689 1.00 0.00 H new -ATOM 772 N LEU A 108 11.567 23.699 43.593 1.00 0.00 N -ATOM 773 CA LEU A 108 12.231 24.326 42.445 1.00 0.00 C -ATOM 774 C LEU A 108 13.718 23.989 42.371 1.00 0.00 C -ATOM 775 O LEU A 108 14.383 23.862 43.409 1.00 0.00 O -ATOM 776 CB LEU A 108 12.080 25.843 42.513 1.00 0.00 C -ATOM 777 CG LEU A 108 10.621 26.291 42.545 1.00 0.00 C -ATOM 778 CD1 LEU A 108 10.505 27.800 42.755 1.00 0.00 C -ATOM 779 CD2 LEU A 108 9.850 25.825 41.312 1.00 0.00 C -ATOM 0 H LEU A 108 11.223 24.264 44.142 1.00 0.00 H new -ATOM 0 HA LEU A 108 11.800 23.973 41.651 1.00 0.00 H new -ATOM 0 HB2 LEU A 108 12.533 26.174 43.304 1.00 0.00 H new -ATOM 0 HB3 LEU A 108 12.520 26.242 41.746 1.00 0.00 H new -ATOM 0 HG LEU A 108 10.206 25.861 43.309 1.00 0.00 H new -ATOM 0 HD11 LEU A 108 9.569 28.054 42.771 1.00 0.00 H new -ATOM 0 HD12 LEU A 108 10.920 28.042 43.598 1.00 0.00 H new -ATOM 0 HD13 LEU A 108 10.953 28.263 42.030 1.00 0.00 H new -ATOM 0 HD21 LEU A 108 8.931 26.129 41.371 1.00 0.00 H new -ATOM 0 HD22 LEU A 108 10.261 26.193 40.515 1.00 0.00 H new -ATOM 0 HD23 LEU A 108 9.867 24.856 41.266 1.00 0.00 H new -ATOM 780 N ALA A 109 14.175 23.779 41.146 1.00 0.00 N -ATOM 781 CA ALA A 109 15.575 23.468 40.822 1.00 0.00 C -ATOM 782 C ALA A 109 16.564 24.491 41.377 1.00 0.00 C -ATOM 783 O ALA A 109 17.678 24.128 41.776 1.00 0.00 O -ATOM 784 CB ALA A 109 15.748 23.373 39.309 1.00 0.00 C -ATOM 0 H ALA A 109 13.668 23.813 40.452 1.00 0.00 H new -ATOM 0 HA ALA A 109 15.773 22.618 41.245 1.00 0.00 H new -ATOM 0 HB1 ALA A 109 16.673 23.168 39.101 1.00 0.00 H new -ATOM 0 HB2 ALA A 109 15.176 22.672 38.961 1.00 0.00 H new -ATOM 0 HB3 ALA A 109 15.506 24.219 38.902 1.00 0.00 H new -ATOM 785 N GLN A 110 16.058 25.695 41.585 1.00 0.00 N -ATOM 786 CA GLN A 110 16.841 26.811 42.129 1.00 0.00 C -ATOM 787 C GLN A 110 15.949 27.859 42.793 1.00 0.00 C -ATOM 788 O GLN A 110 14.750 27.934 42.501 1.00 0.00 O -ATOM 789 CB GLN A 110 17.653 27.458 41.007 1.00 0.00 C -ATOM 790 CG GLN A 110 19.104 27.713 41.416 1.00 0.00 C -ATOM 791 CD GLN A 110 19.855 28.366 40.259 1.00 0.00 C -ATOM 792 OE1 GLN A 110 19.239 29.050 39.431 1.00 0.00 O -ATOM 793 NE2 GLN A 110 21.173 28.372 40.386 1.00 0.00 N -ATOM 0 H GLN A 110 15.240 25.898 41.414 1.00 0.00 H new -ATOM 0 HA GLN A 110 17.436 26.457 42.809 1.00 0.00 H new -ATOM 0 HB2 GLN A 110 17.635 26.884 40.225 1.00 0.00 H new -ATOM 0 HB3 GLN A 110 17.238 28.297 40.753 1.00 0.00 H new -ATOM 0 HG2 GLN A 110 19.133 28.287 42.197 1.00 0.00 H new -ATOM 0 HG3 GLN A 110 19.532 26.878 41.661 1.00 0.00 H new -ATOM 0 HE21 GLN A 110 21.550 27.876 40.979 1.00 0.00 H new -ATOM 0 HE22 GLN A 110 21.652 28.872 39.875 1.00 0.00 H new -ATOM 794 N SER A 111 16.558 28.698 43.614 1.00 0.00 N -ATOM 795 CA SER A 111 15.828 29.759 44.312 1.00 0.00 C -ATOM 796 C SER A 111 15.646 31.016 43.470 1.00 0.00 C -ATOM 797 O SER A 111 16.603 31.514 42.865 1.00 0.00 O -ATOM 798 CB SER A 111 16.505 30.113 45.632 1.00 0.00 C -ATOM 799 OG SER A 111 16.425 28.995 46.508 1.00 0.00 O -ATOM 0 H SER A 111 17.400 28.675 43.786 1.00 0.00 H new -ATOM 0 HA SER A 111 14.944 29.401 44.488 1.00 0.00 H new -ATOM 0 HB2 SER A 111 17.432 30.353 45.479 1.00 0.00 H new -ATOM 0 HB3 SER A 111 16.075 30.884 46.033 1.00 0.00 H new -ATOM 0 HG SER A 111 16.798 29.183 47.237 1.00 0.00 H new -ATOM 800 N VAL A 112 14.461 31.586 43.599 1.00 0.00 N -ATOM 801 CA VAL A 112 14.094 32.803 42.868 1.00 0.00 C -ATOM 802 C VAL A 112 14.485 34.070 43.623 1.00 0.00 C -ATOM 803 O VAL A 112 14.851 34.005 44.803 1.00 0.00 O -ATOM 804 CB VAL A 112 12.593 32.823 42.585 1.00 0.00 C -ATOM 805 CG1 VAL A 112 12.160 31.634 41.729 1.00 0.00 C -ATOM 806 CG2 VAL A 112 11.767 32.929 43.864 1.00 0.00 C -ATOM 0 H VAL A 112 13.840 31.284 44.112 1.00 0.00 H new -ATOM 0 HA VAL A 112 14.586 32.789 42.032 1.00 0.00 H new -ATOM 0 HB VAL A 112 12.417 33.626 42.070 1.00 0.00 H new -ATOM 0 HG11 VAL A 112 11.204 31.680 41.570 1.00 0.00 H new -ATOM 0 HG12 VAL A 112 12.630 31.658 40.881 1.00 0.00 H new -ATOM 0 HG13 VAL A 112 12.371 30.808 42.192 1.00 0.00 H new -ATOM 0 HG21 VAL A 112 10.823 32.939 43.640 1.00 0.00 H new -ATOM 0 HG22 VAL A 112 11.956 32.168 44.435 1.00 0.00 H new -ATOM 0 HG23 VAL A 112 11.996 33.748 44.331 1.00 0.00 H new -ATOM 807 N THR A 113 14.714 35.112 42.847 1.00 0.00 N -ATOM 808 CA THR A 113 15.102 36.407 43.410 1.00 0.00 C -ATOM 809 C THR A 113 13.903 37.309 43.685 1.00 0.00 C -ATOM 810 O THR A 113 13.053 37.498 42.805 1.00 0.00 O -ATOM 811 CB THR A 113 16.102 37.104 42.492 1.00 0.00 C -ATOM 812 OG1 THR A 113 17.233 36.257 42.330 1.00 0.00 O -ATOM 813 CG2 THR A 113 16.556 38.453 43.047 1.00 0.00 C -ATOM 0 H THR A 113 14.652 35.098 41.989 1.00 0.00 H new -ATOM 0 HA THR A 113 15.523 36.233 44.267 1.00 0.00 H new -ATOM 0 HB THR A 113 15.666 37.273 41.642 1.00 0.00 H new -ATOM 0 HG1 THR A 113 17.792 36.629 41.825 1.00 0.00 H new -ATOM 0 HG21 THR A 113 17.188 38.859 42.434 1.00 0.00 H new -ATOM 0 HG22 THR A 113 15.787 39.036 43.151 1.00 0.00 H new -ATOM 0 HG23 THR A 113 16.981 38.322 43.909 1.00 0.00 H new -ATOM 814 N LEU A 114 13.666 37.461 44.976 1.00 0.00 N -ATOM 815 CA LEU A 114 12.553 38.264 45.487 1.00 0.00 C -ATOM 816 C LEU A 114 12.718 39.759 45.234 1.00 0.00 C -ATOM 817 O LEU A 114 13.848 40.265 45.255 1.00 0.00 O -ATOM 818 CB LEU A 114 12.353 38.051 46.987 1.00 0.00 C -ATOM 819 CG LEU A 114 12.070 36.599 47.369 1.00 0.00 C -ATOM 820 CD1 LEU A 114 11.945 36.442 48.883 1.00 0.00 C -ATOM 821 CD2 LEU A 114 10.848 36.031 46.651 1.00 0.00 C -ATOM 0 H LEU A 114 14.147 37.101 45.591 1.00 0.00 H new -ATOM 0 HA LEU A 114 11.776 37.956 44.995 1.00 0.00 H new -ATOM 0 HB2 LEU A 114 13.146 38.352 47.457 1.00 0.00 H new -ATOM 0 HB3 LEU A 114 11.617 38.606 47.289 1.00 0.00 H new -ATOM 0 HG LEU A 114 12.833 36.078 47.072 1.00 0.00 H new -ATOM 0 HD11 LEU A 114 11.766 35.513 49.099 1.00 0.00 H new -ATOM 0 HD12 LEU A 114 12.773 36.718 49.307 1.00 0.00 H new -ATOM 0 HD13 LEU A 114 11.217 36.995 49.207 1.00 0.00 H new -ATOM 0 HD21 LEU A 114 10.710 35.111 46.925 1.00 0.00 H new -ATOM 0 HD22 LEU A 114 10.065 36.557 46.879 1.00 0.00 H new -ATOM 0 HD23 LEU A 114 10.991 36.064 45.692 1.00 0.00 H new -ATOM 822 N ASN A 115 11.706 40.270 44.558 1.00 0.00 N -ATOM 823 CA ASN A 115 11.518 41.702 44.303 1.00 0.00 C -ATOM 824 C ASN A 115 10.060 42.121 44.449 1.00 0.00 C -ATOM 825 O ASN A 115 9.225 41.293 44.833 1.00 0.00 O -ATOM 826 CB ASN A 115 12.087 42.135 42.952 1.00 0.00 C -ATOM 827 CG ASN A 115 11.675 41.145 41.868 1.00 0.00 C -ATOM 828 OD1 ASN A 115 10.478 40.886 41.697 1.00 0.00 O -ATOM 829 ND2 ASN A 115 12.643 40.295 41.553 1.00 0.00 N -ATOM 0 H ASN A 115 11.083 39.783 44.220 1.00 0.00 H new -ATOM 0 HA ASN A 115 12.026 42.167 44.986 1.00 0.00 H new -ATOM 0 HB2 ASN A 115 11.767 43.023 42.728 1.00 0.00 H new -ATOM 0 HB3 ASN A 115 13.054 42.187 43.002 1.00 0.00 H new -ATOM 0 HD21 ASN A 115 12.449 39.528 41.215 1.00 0.00 H new -ATOM 0 HD22 ASN A 115 13.465 40.511 41.687 1.00 0.00 H new -ATOM 830 N SER A 116 9.743 43.250 43.853 1.00 0.00 N -ATOM 831 CA SER A 116 8.390 43.812 43.946 1.00 0.00 C -ATOM 832 C SER A 116 7.390 43.094 43.047 1.00 0.00 C -ATOM 833 O SER A 116 6.187 43.093 43.339 1.00 0.00 O -ATOM 834 CB SER A 116 8.414 45.304 43.635 1.00 0.00 C -ATOM 835 OG SER A 116 9.055 45.504 42.384 1.00 0.00 O -ATOM 0 H SER A 116 10.292 43.718 43.384 1.00 0.00 H new -ATOM 0 HA SER A 116 8.090 43.679 44.859 1.00 0.00 H new -ATOM 0 HB2 SER A 116 7.510 45.656 43.609 1.00 0.00 H new -ATOM 0 HB3 SER A 116 8.885 45.785 44.334 1.00 0.00 H new -ATOM 0 HG SER A 116 9.071 46.325 42.205 1.00 0.00 H new -ATOM 836 N TYR A 117 7.946 42.207 42.245 1.00 0.00 N -ATOM 837 CA TYR A 117 7.151 41.380 41.329 1.00 0.00 C -ATOM 838 C TYR A 117 7.112 39.930 41.802 1.00 0.00 C -ATOM 839 O TYR A 117 6.288 39.135 41.332 1.00 0.00 O -ATOM 840 CB TYR A 117 7.712 41.444 39.905 1.00 0.00 C -ATOM 841 CG TYR A 117 7.807 42.891 39.392 1.00 0.00 C -ATOM 842 CD1 TYR A 117 6.663 43.569 38.999 1.00 0.00 C -ATOM 843 CD2 TYR A 117 9.042 43.516 39.315 1.00 0.00 C -ATOM 844 CE1 TYR A 117 6.749 44.890 38.540 1.00 0.00 C -ATOM 845 CE2 TYR A 117 9.139 44.835 38.858 1.00 0.00 C -ATOM 846 CZ TYR A 117 7.990 45.524 38.474 1.00 0.00 C -ATOM 847 OH TYR A 117 8.114 46.695 37.757 1.00 0.00 O -ATOM 0 H TYR A 117 8.793 42.060 42.209 1.00 0.00 H new -ATOM 0 HA TYR A 117 6.248 41.733 41.324 1.00 0.00 H new -ATOM 0 HB2 TYR A 117 8.592 41.036 39.885 1.00 0.00 H new -ATOM 0 HB3 TYR A 117 7.146 40.927 39.311 1.00 0.00 H new -ATOM 0 HD1 TYR A 117 5.836 43.146 39.040 1.00 0.00 H new -ATOM 0 HD2 TYR A 117 9.810 43.056 39.568 1.00 0.00 H new -ATOM 0 HE1 TYR A 117 5.980 45.344 38.280 1.00 0.00 H new -ATOM 0 HE2 TYR A 117 9.969 45.251 38.811 1.00 0.00 H new -ATOM 0 HH TYR A 117 8.907 46.968 37.801 1.00 0.00 H new -ATOM 848 N VAL A 118 8.081 39.591 42.646 1.00 0.00 N -ATOM 849 CA VAL A 118 8.214 38.230 43.197 1.00 0.00 C -ATOM 850 C VAL A 118 8.385 38.211 44.715 1.00 0.00 C -ATOM 851 O VAL A 118 9.339 38.817 45.216 1.00 0.00 O -ATOM 852 CB VAL A 118 9.410 37.510 42.567 1.00 0.00 C -ATOM 853 CG1 VAL A 118 9.607 36.110 43.145 1.00 0.00 C -ATOM 854 CG2 VAL A 118 9.351 37.473 41.042 1.00 0.00 C -ATOM 0 H VAL A 118 8.684 40.139 42.920 1.00 0.00 H new -ATOM 0 HA VAL A 118 7.385 37.775 42.982 1.00 0.00 H new -ATOM 0 HB VAL A 118 10.188 38.040 42.803 1.00 0.00 H new -ATOM 0 HG11 VAL A 118 10.371 35.689 42.721 1.00 0.00 H new -ATOM 0 HG12 VAL A 118 9.762 36.173 44.101 1.00 0.00 H new -ATOM 0 HG13 VAL A 118 8.813 35.577 42.981 1.00 0.00 H new -ATOM 0 HG21 VAL A 118 10.130 37.007 40.699 1.00 0.00 H new -ATOM 0 HG22 VAL A 118 8.547 37.009 40.760 1.00 0.00 H new -ATOM 0 HG23 VAL A 118 9.339 38.379 40.696 1.00 0.00 H new -ATOM 855 N GLN A 119 7.294 37.921 45.408 1.00 0.00 N -ATOM 856 CA GLN A 119 7.316 37.768 46.872 1.00 0.00 C -ATOM 857 C GLN A 119 6.828 36.409 47.366 1.00 0.00 C -ATOM 858 O GLN A 119 6.264 35.626 46.593 1.00 0.00 O -ATOM 859 CB GLN A 119 6.526 38.873 47.574 1.00 0.00 C -ATOM 860 CG GLN A 119 7.281 40.200 47.645 1.00 0.00 C -ATOM 861 CD GLN A 119 8.523 40.042 48.522 1.00 0.00 C -ATOM 862 OE1 GLN A 119 9.560 40.656 48.235 1.00 0.00 O -ATOM 863 NE2 GLN A 119 8.310 39.473 49.700 1.00 0.00 N -ATOM 0 H GLN A 119 6.519 37.806 45.053 1.00 0.00 H new -ATOM 0 HA GLN A 119 8.255 37.838 47.105 1.00 0.00 H new -ATOM 0 HB2 GLN A 119 5.687 39.009 47.107 1.00 0.00 H new -ATOM 0 HB3 GLN A 119 6.306 38.584 48.473 1.00 0.00 H new -ATOM 0 HG2 GLN A 119 7.538 40.484 46.754 1.00 0.00 H new -ATOM 0 HG3 GLN A 119 6.705 40.891 48.007 1.00 0.00 H new -ATOM 0 HE21 GLN A 119 7.572 39.058 49.850 1.00 0.00 H new -ATOM 0 HE22 GLN A 119 8.910 39.519 50.315 1.00 0.00 H new -ATOM 864 N LEU A 120 6.942 36.218 48.671 1.00 0.00 N -ATOM 865 CA LEU A 120 6.454 34.990 49.308 1.00 0.00 C -ATOM 866 C LEU A 120 5.009 35.133 49.774 1.00 0.00 C -ATOM 867 O LEU A 120 4.549 36.247 50.055 1.00 0.00 O -ATOM 868 CB LEU A 120 7.313 34.562 50.499 1.00 0.00 C -ATOM 869 CG LEU A 120 8.756 34.231 50.124 1.00 0.00 C -ATOM 870 CD1 LEU A 120 9.511 33.648 51.317 1.00 0.00 C -ATOM 871 CD2 LEU A 120 8.830 33.295 48.921 1.00 0.00 C -ATOM 0 H LEU A 120 7.298 36.784 49.212 1.00 0.00 H new -ATOM 0 HA LEU A 120 6.510 34.305 48.624 1.00 0.00 H new -ATOM 0 HB2 LEU A 120 7.313 35.272 51.160 1.00 0.00 H new -ATOM 0 HB3 LEU A 120 6.909 33.785 50.917 1.00 0.00 H new -ATOM 0 HG LEU A 120 9.186 35.063 49.869 1.00 0.00 H new -ATOM 0 HD11 LEU A 120 10.423 33.446 51.056 1.00 0.00 H new -ATOM 0 HD12 LEU A 120 9.518 34.292 52.042 1.00 0.00 H new -ATOM 0 HD13 LEU A 120 9.072 32.835 51.612 1.00 0.00 H new -ATOM 0 HD21 LEU A 120 9.759 33.108 48.713 1.00 0.00 H new -ATOM 0 HD22 LEU A 120 8.372 32.465 49.128 1.00 0.00 H new -ATOM 0 HD23 LEU A 120 8.406 33.716 48.157 1.00 0.00 H new -ATOM 872 N GLY A 121 4.282 34.049 49.595 1.00 0.00 N -ATOM 873 CA GLY A 121 2.866 33.964 49.959 1.00 0.00 C -ATOM 874 C GLY A 121 2.672 33.706 51.449 1.00 0.00 C -ATOM 875 O GLY A 121 3.413 32.905 52.033 1.00 0.00 O -ATOM 0 H GLY A 121 4.595 33.324 49.253 1.00 0.00 H new -ATOM 0 HA2 GLY A 121 2.420 34.790 49.714 1.00 0.00 H new -ATOM 0 HA3 GLY A 121 2.445 33.253 49.451 1.00 0.00 H new -ATOM 876 N VAL A 122 2.037 34.683 52.066 1.00 0.00 N -ATOM 877 CA VAL A 122 1.718 34.624 53.494 1.00 0.00 C -ATOM 878 C VAL A 122 0.660 33.568 53.803 1.00 0.00 C -ATOM 879 O VAL A 122 -0.374 33.522 53.124 1.00 0.00 O -ATOM 880 CB VAL A 122 1.247 35.991 53.984 1.00 0.00 C -ATOM 881 CG1 VAL A 122 0.814 35.957 55.448 1.00 0.00 C -ATOM 882 CG2 VAL A 122 2.296 37.072 53.733 1.00 0.00 C -ATOM 0 H VAL A 122 1.775 35.403 51.676 1.00 0.00 H new -ATOM 0 HA VAL A 122 2.529 34.371 53.962 1.00 0.00 H new -ATOM 0 HB VAL A 122 0.463 36.222 53.462 1.00 0.00 H new -ATOM 0 HG11 VAL A 122 0.523 36.841 55.720 1.00 0.00 H new -ATOM 0 HG12 VAL A 122 0.082 35.329 55.555 1.00 0.00 H new -ATOM 0 HG13 VAL A 122 1.561 35.679 56.000 1.00 0.00 H new -ATOM 0 HG21 VAL A 122 1.965 37.925 54.055 1.00 0.00 H new -ATOM 0 HG22 VAL A 122 3.114 36.845 54.202 1.00 0.00 H new -ATOM 0 HG23 VAL A 122 2.476 37.134 52.782 1.00 0.00 H new -ATOM 883 N LEU A 123 1.135 32.522 54.454 1.00 0.00 N -ATOM 884 CA LEU A 123 0.274 31.416 54.894 1.00 0.00 C -ATOM 885 C LEU A 123 -0.440 31.729 56.206 1.00 0.00 C -ATOM 886 O LEU A 123 0.065 32.512 57.020 1.00 0.00 O -ATOM 887 CB LEU A 123 1.097 30.141 55.066 1.00 0.00 C -ATOM 888 CG LEU A 123 1.693 29.648 53.749 1.00 0.00 C -ATOM 889 CD1 LEU A 123 2.615 28.449 53.961 1.00 0.00 C -ATOM 890 CD2 LEU A 123 0.613 29.354 52.708 1.00 0.00 C -ATOM 0 H LEU A 123 1.965 32.424 54.658 1.00 0.00 H new -ATOM 0 HA LEU A 123 -0.398 31.290 54.206 1.00 0.00 H new -ATOM 0 HB2 LEU A 123 1.812 30.304 55.700 1.00 0.00 H new -ATOM 0 HB3 LEU A 123 0.536 29.446 55.444 1.00 0.00 H new -ATOM 0 HG LEU A 123 2.237 30.370 53.396 1.00 0.00 H new -ATOM 0 HD11 LEU A 123 2.975 28.162 53.107 1.00 0.00 H new -ATOM 0 HD12 LEU A 123 3.343 28.701 54.550 1.00 0.00 H new -ATOM 0 HD13 LEU A 123 2.113 27.721 54.360 1.00 0.00 H new -ATOM 0 HD21 LEU A 123 1.029 29.044 51.888 1.00 0.00 H new -ATOM 0 HD22 LEU A 123 0.016 28.668 53.046 1.00 0.00 H new -ATOM 0 HD23 LEU A 123 0.108 30.162 52.528 1.00 0.00 H new -ATOM 891 N PRO A 124 -1.666 31.243 56.311 1.00 0.00 N -ATOM 892 CA PRO A 124 -2.523 31.393 57.504 1.00 0.00 C -ATOM 893 C PRO A 124 -2.102 30.505 58.672 1.00 0.00 C -ATOM 894 O PRO A 124 -1.225 29.643 58.535 1.00 0.00 O -ATOM 895 CB PRO A 124 -3.903 30.944 57.041 1.00 0.00 C -ATOM 896 CG PRO A 124 -3.616 29.921 55.957 1.00 0.00 C -ATOM 897 CD PRO A 124 -2.369 30.464 55.270 1.00 0.00 C -ATOM 0 HA PRO A 124 -2.477 32.306 57.828 1.00 0.00 H new -ATOM 0 HB2 PRO A 124 -4.412 30.555 57.769 1.00 0.00 H new -ATOM 0 HB3 PRO A 124 -4.421 31.688 56.698 1.00 0.00 H new -ATOM 0 HG2 PRO A 124 -3.462 29.039 56.331 1.00 0.00 H new -ATOM 0 HG3 PRO A 124 -4.358 29.841 55.337 1.00 0.00 H new -ATOM 0 HD2 PRO A 124 -1.812 29.745 54.934 1.00 0.00 H new -ATOM 0 HD3 PRO A 124 -2.601 31.022 54.511 1.00 0.00 H new -ATOM 898 N ARG A 125 -2.599 30.882 59.836 1.00 0.00 N -ATOM 899 CA ARG A 125 -2.427 30.102 61.064 1.00 0.00 C -ATOM 900 C ARG A 125 -3.237 28.809 60.991 1.00 0.00 C -ATOM 901 O ARG A 125 -4.232 28.763 60.256 1.00 0.00 O -ATOM 902 CB ARG A 125 -2.903 30.929 62.260 1.00 0.00 C -ATOM 903 CG ARG A 125 -2.818 30.164 63.580 1.00 0.00 C -ATOM 904 CD ARG A 125 -3.424 30.942 64.745 1.00 0.00 C -ATOM 905 NE ARG A 125 -3.354 30.140 65.975 1.00 0.00 N -ATOM 906 CZ ARG A 125 -4.346 30.053 66.850 1.00 0.00 C -ATOM 907 NH1 ARG A 125 -4.194 29.303 67.931 1.00 0.00 N -ATOM 908 NH2 ARG A 125 -5.330 30.938 66.810 1.00 0.00 N -ATOM 0 H ARG A 125 -3.052 31.605 59.944 1.00 0.00 H new -ATOM 0 HA ARG A 125 -1.488 29.880 61.166 1.00 0.00 H new -ATOM 0 HB2 ARG A 125 -2.368 31.736 62.323 1.00 0.00 H new -ATOM 0 HB3 ARG A 125 -3.820 31.208 62.111 1.00 0.00 H new -ATOM 0 HG2 ARG A 125 -3.277 29.314 63.488 1.00 0.00 H new -ATOM 0 HG3 ARG A 125 -1.889 29.965 63.776 1.00 0.00 H new -ATOM 0 HD2 ARG A 125 -2.948 31.778 64.868 1.00 0.00 H new -ATOM 0 HD3 ARG A 125 -4.347 31.167 64.548 1.00 0.00 H new -ATOM 0 HE ARG A 125 -2.630 29.704 66.136 1.00 0.00 H new -ATOM 0 HH11 ARG A 125 -3.457 28.879 68.060 1.00 0.00 H new -ATOM 0 HH12 ARG A 125 -4.832 29.241 68.504 1.00 0.00 H new -ATOM 0 HH21 ARG A 125 -5.322 31.563 66.219 1.00 0.00 H new -ATOM 0 HH22 ARG A 125 -5.977 30.888 67.375 1.00 0.00 H new -ATOM 909 N ALA A 126 -2.551 27.731 61.316 1.00 0.00 N -ATOM 910 CA ALA A 126 -3.148 26.394 61.359 1.00 0.00 C -ATOM 911 C ALA A 126 -4.500 26.340 62.072 1.00 0.00 C -ATOM 912 O ALA A 126 -4.675 26.988 63.112 1.00 0.00 O -ATOM 913 CB ALA A 126 -2.184 25.410 62.018 1.00 0.00 C -ATOM 0 H ALA A 126 -1.716 27.746 61.522 1.00 0.00 H new -ATOM 0 HA ALA A 126 -3.313 26.146 60.436 1.00 0.00 H new -ATOM 0 HB1 ALA A 126 -2.588 24.528 62.042 1.00 0.00 H new -ATOM 0 HB2 ALA A 126 -1.359 25.374 61.508 1.00 0.00 H new -ATOM 0 HB3 ALA A 126 -1.992 25.702 62.923 1.00 0.00 H new -ATOM 914 N GLY A 127 -5.489 25.958 61.283 1.00 0.00 N -ATOM 915 CA GLY A 127 -6.853 25.707 61.771 1.00 0.00 C -ATOM 916 C GLY A 127 -7.791 26.901 61.627 1.00 0.00 C -ATOM 917 O GLY A 127 -8.984 26.790 61.938 1.00 0.00 O -ATOM 0 H GLY A 127 -5.396 25.833 60.437 1.00 0.00 H new -ATOM 0 HA2 GLY A 127 -7.226 24.954 61.287 1.00 0.00 H new -ATOM 0 HA3 GLY A 127 -6.811 25.451 62.706 1.00 0.00 H new -ATOM 918 N THR A 128 -7.289 27.928 60.966 1.00 0.00 N -ATOM 919 CA THR A 128 -8.044 29.176 60.774 1.00 0.00 C -ATOM 920 C THR A 128 -9.202 29.076 59.782 1.00 0.00 C -ATOM 921 O THR A 128 -9.034 28.533 58.683 1.00 0.00 O -ATOM 922 CB THR A 128 -7.101 30.305 60.369 1.00 0.00 C -ATOM 923 OG1 THR A 128 -6.140 30.483 61.401 1.00 0.00 O -ATOM 924 CG2 THR A 128 -7.833 31.626 60.141 1.00 0.00 C -ATOM 0 H THR A 128 -6.505 27.932 60.613 1.00 0.00 H new -ATOM 0 HA THR A 128 -8.453 29.366 61.633 1.00 0.00 H new -ATOM 0 HB THR A 128 -6.682 30.056 59.531 1.00 0.00 H new -ATOM 0 HG1 THR A 128 -5.500 29.952 61.283 1.00 0.00 H new -ATOM 0 HG21 THR A 128 -7.194 32.310 59.887 1.00 0.00 H new -ATOM 0 HG22 THR A 128 -8.487 31.516 59.433 1.00 0.00 H new -ATOM 0 HG23 THR A 128 -8.283 31.892 60.958 1.00 0.00 H new -ATOM 925 N ILE A 129 -10.392 29.240 60.340 1.00 0.00 N -ATOM 926 CA ILE A 129 -11.645 29.262 59.570 1.00 0.00 C -ATOM 927 C ILE A 129 -12.176 30.688 59.451 1.00 0.00 C -ATOM 928 O ILE A 129 -12.210 31.415 60.452 1.00 0.00 O -ATOM 929 CB ILE A 129 -12.715 28.439 60.291 1.00 0.00 C -ATOM 930 CG1 ILE A 129 -12.210 27.072 60.739 1.00 0.00 C -ATOM 931 CG2 ILE A 129 -13.982 28.297 59.447 1.00 0.00 C -ATOM 932 CD1 ILE A 129 -11.926 26.156 59.554 1.00 0.00 C -ATOM 0 H ILE A 129 -10.505 29.344 61.186 1.00 0.00 H new -ATOM 0 HA ILE A 129 -11.458 28.896 58.691 1.00 0.00 H new -ATOM 0 HB ILE A 129 -12.937 28.936 61.094 1.00 0.00 H new -ATOM 0 HG12 ILE A 129 -11.402 27.182 61.264 1.00 0.00 H new -ATOM 0 HG13 ILE A 129 -12.869 26.657 61.317 1.00 0.00 H new -ATOM 0 HG21 ILE A 129 -14.637 27.772 59.932 1.00 0.00 H new -ATOM 0 HG22 ILE A 129 -14.347 29.176 59.261 1.00 0.00 H new -ATOM 0 HG23 ILE A 129 -13.767 27.853 58.612 1.00 0.00 H new -ATOM 0 HD11 ILE A 129 -11.608 25.298 59.877 1.00 0.00 H new -ATOM 0 HD12 ILE A 129 -12.740 26.027 59.042 1.00 0.00 H new -ATOM 0 HD13 ILE A 129 -11.249 26.559 58.988 1.00 0.00 H new -ATOM 933 N LEU A 130 -12.387 31.131 58.224 1.00 0.00 N -ATOM 934 CA LEU A 130 -12.978 32.453 57.984 1.00 0.00 C -ATOM 935 C LEU A 130 -14.487 32.453 58.199 1.00 0.00 C -ATOM 936 O LEU A 130 -15.159 31.474 57.852 1.00 0.00 O -ATOM 937 CB LEU A 130 -12.703 32.919 56.558 1.00 0.00 C -ATOM 938 CG LEU A 130 -11.227 33.205 56.310 1.00 0.00 C -ATOM 939 CD1 LEU A 130 -10.955 33.468 54.832 1.00 0.00 C -ATOM 940 CD2 LEU A 130 -10.709 34.337 57.195 1.00 0.00 C -ATOM 0 H LEU A 130 -12.198 30.688 57.511 1.00 0.00 H new -ATOM 0 HA LEU A 130 -12.566 33.056 58.622 1.00 0.00 H new -ATOM 0 HB2 LEU A 130 -13.007 32.240 55.935 1.00 0.00 H new -ATOM 0 HB3 LEU A 130 -13.219 33.720 56.378 1.00 0.00 H new -ATOM 0 HG LEU A 130 -10.732 32.409 56.559 1.00 0.00 H new -ATOM 0 HD11 LEU A 130 -10.010 33.647 54.703 1.00 0.00 H new -ATOM 0 HD12 LEU A 130 -11.210 32.690 54.312 1.00 0.00 H new -ATOM 0 HD13 LEU A 130 -11.471 34.235 54.539 1.00 0.00 H new -ATOM 0 HD21 LEU A 130 -9.769 34.489 57.009 1.00 0.00 H new -ATOM 0 HD22 LEU A 130 -11.210 35.147 57.011 1.00 0.00 H new -ATOM 0 HD23 LEU A 130 -10.818 34.095 58.128 1.00 0.00 H new -ATOM 941 N ALA A 131 -14.997 33.650 58.419 1.00 0.00 N -ATOM 942 CA ALA A 131 -16.437 33.863 58.570 1.00 0.00 C -ATOM 943 C ALA A 131 -17.100 34.009 57.206 1.00 0.00 C -ATOM 944 O ALA A 131 -16.400 34.079 56.189 1.00 0.00 O -ATOM 945 CB ALA A 131 -16.696 35.123 59.392 1.00 0.00 C -ATOM 0 H ALA A 131 -14.525 34.366 58.486 1.00 0.00 H new -ATOM 0 HA ALA A 131 -16.813 33.094 59.026 1.00 0.00 H new -ATOM 0 HB1 ALA A 131 -17.652 35.257 59.487 1.00 0.00 H new -ATOM 0 HB2 ALA A 131 -16.295 35.025 60.270 1.00 0.00 H new -ATOM 0 HB3 ALA A 131 -16.306 35.889 58.942 1.00 0.00 H new -ATOM 946 N ASN A 132 -18.383 33.712 57.173 1.00 0.00 N -ATOM 947 CA ASN A 132 -19.145 33.828 55.929 1.00 0.00 C -ATOM 948 C ASN A 132 -19.131 35.256 55.392 1.00 0.00 C -ATOM 949 O ASN A 132 -19.009 36.191 56.195 1.00 0.00 O -ATOM 950 CB ASN A 132 -20.586 33.382 56.140 1.00 0.00 C -ATOM 951 CG ASN A 132 -21.288 33.366 54.787 1.00 0.00 C -ATOM 952 OD1 ASN A 132 -21.134 32.403 54.024 1.00 0.00 O -ATOM 953 ND2 ASN A 132 -21.919 34.485 54.465 1.00 0.00 N -ATOM 0 H ASN A 132 -18.837 33.442 57.851 1.00 0.00 H new -ATOM 0 HA ASN A 132 -18.719 33.250 55.277 1.00 0.00 H new -ATOM 0 HB2 ASN A 132 -20.611 32.500 56.543 1.00 0.00 H new -ATOM 0 HB3 ASN A 132 -21.040 33.985 56.749 1.00 0.00 H new -ATOM 0 HD21 ASN A 132 -22.255 34.578 53.679 1.00 0.00 H new -ATOM 0 HD22 ASN A 132 -21.992 35.119 55.042 1.00 0.00 H new -ATOM 954 N ASN A 133 -18.778 35.329 54.116 1.00 0.00 N -ATOM 955 CA ASN A 133 -18.675 36.583 53.344 1.00 0.00 C -ATOM 956 C ASN A 133 -17.342 37.314 53.455 1.00 0.00 C -ATOM 957 O ASN A 133 -17.308 38.535 53.257 1.00 0.00 O -ATOM 958 CB ASN A 133 -19.832 37.549 53.595 1.00 0.00 C -ATOM 959 CG ASN A 133 -20.834 37.450 52.452 1.00 0.00 C -ATOM 960 OD1 ASN A 133 -21.906 36.849 52.606 1.00 0.00 O -ATOM 961 ND2 ASN A 133 -20.538 38.208 51.410 1.00 0.00 N -ATOM 0 H ASN A 133 -18.583 34.632 53.651 1.00 0.00 H new -ATOM 0 HA ASN A 133 -18.732 36.267 52.429 1.00 0.00 H new -ATOM 0 HB2 ASN A 133 -20.265 37.338 54.437 1.00 0.00 H new -ATOM 0 HB3 ASN A 133 -19.498 38.457 53.667 1.00 0.00 H new -ATOM 0 HD21 ASN A 133 -21.111 38.311 50.777 1.00 0.00 H new -ATOM 0 HD22 ASN A 133 -19.773 38.598 51.366 1.00 0.00 H new -ATOM 962 N SER A 134 -16.384 36.645 54.080 1.00 0.00 N -ATOM 963 CA SER A 134 -15.014 37.180 54.182 1.00 0.00 C -ATOM 964 C SER A 134 -14.407 37.551 52.829 1.00 0.00 C -ATOM 965 O SER A 134 -14.514 36.787 51.861 1.00 0.00 O -ATOM 966 CB SER A 134 -14.087 36.214 54.917 1.00 0.00 C -ATOM 967 OG SER A 134 -14.505 36.101 56.273 1.00 0.00 O -ATOM 0 H SER A 134 -16.497 35.879 54.455 1.00 0.00 H new -ATOM 0 HA SER A 134 -15.095 37.998 54.696 1.00 0.00 H new -ATOM 0 HB2 SER A 134 -14.104 35.344 54.489 1.00 0.00 H new -ATOM 0 HB3 SER A 134 -13.172 36.533 54.875 1.00 0.00 H new -ATOM 0 HG SER A 134 -15.080 35.492 56.339 1.00 0.00 H new -ATOM 968 N PRO A 135 -13.912 38.781 52.776 1.00 0.00 N -ATOM 969 CA PRO A 135 -13.318 39.420 51.581 1.00 0.00 C -ATOM 970 C PRO A 135 -12.079 38.717 51.032 1.00 0.00 C -ATOM 971 O PRO A 135 -11.043 38.656 51.707 1.00 0.00 O -ATOM 972 CB PRO A 135 -12.959 40.840 52.012 1.00 0.00 C -ATOM 973 CG PRO A 135 -12.845 40.765 53.525 1.00 0.00 C -ATOM 974 CD PRO A 135 -13.882 39.721 53.915 1.00 0.00 C -ATOM 0 HA PRO A 135 -13.960 39.382 50.855 1.00 0.00 H new -ATOM 0 HB2 PRO A 135 -12.126 41.131 51.610 1.00 0.00 H new -ATOM 0 HB3 PRO A 135 -13.641 41.474 51.741 1.00 0.00 H new -ATOM 0 HG2 PRO A 135 -11.953 40.502 53.802 1.00 0.00 H new -ATOM 0 HG3 PRO A 135 -13.030 41.623 53.939 1.00 0.00 H new -ATOM 0 HD2 PRO A 135 -13.636 39.270 54.738 1.00 0.00 H new -ATOM 0 HD3 PRO A 135 -14.751 40.125 54.062 1.00 0.00 H new -ATOM 975 N CYS A 136 -12.313 37.952 49.976 1.00 0.00 N -ATOM 976 CA CYS A 136 -11.242 37.235 49.268 1.00 0.00 C -ATOM 977 C CYS A 136 -11.223 37.526 47.767 1.00 0.00 C -ATOM 978 O CYS A 136 -12.279 37.742 47.162 1.00 0.00 O -ATOM 979 CB CYS A 136 -11.396 35.730 49.465 1.00 0.00 C -ATOM 980 SG CYS A 136 -11.495 35.133 51.168 1.00 0.00 S -ATOM 0 H CYS A 136 -13.096 37.829 49.643 1.00 0.00 H new -ATOM 0 HA CYS A 136 -10.407 37.550 49.647 1.00 0.00 H new -ATOM 0 HB2 CYS A 136 -12.197 35.445 48.998 1.00 0.00 H new -ATOM 0 HB3 CYS A 136 -10.646 35.291 49.035 1.00 0.00 H new -ATOM 981 N TYR A 137 -10.052 37.347 47.175 1.00 0.00 N -ATOM 982 CA TYR A 137 -9.815 37.512 45.730 1.00 0.00 C -ATOM 983 C TYR A 137 -9.212 36.265 45.089 1.00 0.00 C -ATOM 984 O TYR A 137 -8.407 35.571 45.721 1.00 0.00 O -ATOM 985 CB TYR A 137 -8.865 38.683 45.459 1.00 0.00 C -ATOM 986 CG TYR A 137 -9.557 40.056 45.510 1.00 0.00 C -ATOM 987 CD1 TYR A 137 -10.074 40.605 44.347 1.00 0.00 C -ATOM 988 CD2 TYR A 137 -9.622 40.766 46.698 1.00 0.00 C -ATOM 989 CE1 TYR A 137 -10.696 41.858 44.373 1.00 0.00 C -ATOM 990 CE2 TYR A 137 -10.242 42.021 46.735 1.00 0.00 C -ATOM 991 CZ TYR A 137 -10.780 42.563 45.571 1.00 0.00 C -ATOM 992 OH TYR A 137 -11.430 43.779 45.611 1.00 0.00 O -ATOM 0 H TYR A 137 -9.345 37.119 47.609 1.00 0.00 H new -ATOM 0 HA TYR A 137 -10.686 37.680 45.339 1.00 0.00 H new -ATOM 0 HB2 TYR A 137 -8.147 38.666 46.111 1.00 0.00 H new -ATOM 0 HB3 TYR A 137 -8.458 38.565 44.586 1.00 0.00 H new -ATOM 0 HD1 TYR A 137 -10.007 40.138 43.545 1.00 0.00 H new -ATOM 0 HD2 TYR A 137 -9.253 40.408 47.473 1.00 0.00 H new -ATOM 0 HE1 TYR A 137 -11.052 42.219 43.593 1.00 0.00 H new -ATOM 0 HE2 TYR A 137 -10.294 42.491 47.536 1.00 0.00 H new -ATOM 0 HH TYR A 137 -11.403 44.086 46.392 1.00 0.00 H new -ATOM 993 N ILE A 138 -9.700 35.923 43.908 1.00 0.00 N -ATOM 994 CA ILE A 138 -9.100 34.822 43.144 1.00 0.00 C -ATOM 995 C ILE A 138 -8.389 35.341 41.899 1.00 0.00 C -ATOM 996 O ILE A 138 -8.832 36.343 41.327 1.00 0.00 O -ATOM 997 CB ILE A 138 -10.123 33.753 42.750 1.00 0.00 C -ATOM 998 CG1 ILE A 138 -9.445 32.544 42.102 1.00 0.00 C -ATOM 999 CG2 ILE A 138 -11.238 34.310 41.867 1.00 0.00 C -ATOM 1000 CD1 ILE A 138 -10.443 31.494 41.622 1.00 0.00 C -ATOM 0 H ILE A 138 -10.370 36.306 43.528 1.00 0.00 H new -ATOM 0 HA ILE A 138 -8.451 34.405 43.732 1.00 0.00 H new -ATOM 0 HB ILE A 138 -10.543 33.452 43.571 1.00 0.00 H new -ATOM 0 HG12 ILE A 138 -8.910 32.843 41.350 1.00 0.00 H new -ATOM 0 HG13 ILE A 138 -8.837 32.139 42.740 1.00 0.00 H new -ATOM 0 HG21 ILE A 138 -11.860 33.600 41.644 1.00 0.00 H new -ATOM 0 HG22 ILE A 138 -11.708 35.012 42.343 1.00 0.00 H new -ATOM 0 HG23 ILE A 138 -10.856 34.672 41.053 1.00 0.00 H new -ATOM 0 HD11 ILE A 138 -9.964 30.752 41.221 1.00 0.00 H new -ATOM 0 HD12 ILE A 138 -10.963 31.173 42.375 1.00 0.00 H new -ATOM 0 HD13 ILE A 138 -11.037 31.888 40.964 1.00 0.00 H new -ATOM 1001 N THR A 139 -7.114 35.011 41.842 1.00 0.00 N -ATOM 1002 CA THR A 139 -6.277 35.404 40.710 1.00 0.00 C -ATOM 1003 C THR A 139 -5.812 34.211 39.884 1.00 0.00 C -ATOM 1004 O THR A 139 -5.716 33.093 40.404 1.00 0.00 O -ATOM 1005 CB THR A 139 -5.072 36.182 41.218 1.00 0.00 C -ATOM 1006 OG1 THR A 139 -4.374 35.362 42.147 1.00 0.00 O -ATOM 1007 CG2 THR A 139 -5.511 37.461 41.920 1.00 0.00 C -ATOM 0 H THR A 139 -6.706 34.558 42.448 1.00 0.00 H new -ATOM 0 HA THR A 139 -6.817 35.960 40.127 1.00 0.00 H new -ATOM 0 HB THR A 139 -4.505 36.421 40.468 1.00 0.00 H new -ATOM 0 HG1 THR A 139 -3.831 34.871 41.735 1.00 0.00 H new -ATOM 0 HG21 THR A 139 -4.730 37.942 42.236 1.00 0.00 H new -ATOM 0 HG22 THR A 139 -6.004 38.019 41.298 1.00 0.00 H new -ATOM 0 HG23 THR A 139 -6.079 37.238 42.674 1.00 0.00 H new -ATOM 1008 N GLY A 140 -5.615 34.462 38.601 1.00 0.00 N -ATOM 1009 CA GLY A 140 -5.155 33.431 37.662 1.00 0.00 C -ATOM 1010 C GLY A 140 -5.379 33.778 36.191 1.00 0.00 C -ATOM 1011 O GLY A 140 -5.990 34.803 35.863 1.00 0.00 O -ATOM 0 H GLY A 140 -5.742 35.233 38.242 1.00 0.00 H new -ATOM 0 HA2 GLY A 140 -4.209 33.275 37.807 1.00 0.00 H new -ATOM 0 HA3 GLY A 140 -5.613 32.599 37.861 1.00 0.00 H new -ATOM 1012 N TRP A 141 -4.773 32.956 35.350 1.00 0.00 N -ATOM 1013 CA TRP A 141 -4.811 33.096 33.889 1.00 0.00 C -ATOM 1014 C TRP A 141 -5.777 32.114 33.240 1.00 0.00 C -ATOM 1015 O TRP A 141 -5.793 32.013 32.007 1.00 0.00 O -ATOM 1016 CB TRP A 141 -3.429 32.838 33.294 1.00 0.00 C -ATOM 1017 CG TRP A 141 -2.430 33.971 33.570 1.00 0.00 C -ATOM 1018 CD1 TRP A 141 -2.278 35.138 32.920 1.00 0.00 C -ATOM 1019 CD2 TRP A 141 -1.455 33.983 34.566 1.00 0.00 C -ATOM 1020 NE1 TRP A 141 -1.248 35.869 33.466 1.00 0.00 N -ATOM 1021 CE2 TRP A 141 -0.750 35.204 34.435 1.00 0.00 C -ATOM 1022 CE3 TRP A 141 -1.126 33.052 35.538 1.00 0.00 C -ATOM 1023 CZ2 TRP A 141 0.293 35.567 35.270 1.00 0.00 C -ATOM 1024 CZ3 TRP A 141 -0.064 33.409 36.380 1.00 0.00 C -ATOM 1025 CH2 TRP A 141 0.621 34.625 36.252 1.00 0.00 C -ATOM 0 H TRP A 141 -4.313 32.279 35.614 1.00 0.00 H new -ATOM 0 HA TRP A 141 -5.107 34.002 33.710 1.00 0.00 H new -ATOM 0 HB2 TRP A 141 -3.077 32.009 33.656 1.00 0.00 H new -ATOM 0 HB3 TRP A 141 -3.514 32.716 32.335 1.00 0.00 H new -ATOM 0 HD1 TRP A 141 -2.798 35.414 32.200 1.00 0.00 H new -ATOM 0 HE1 TRP A 141 -0.984 36.643 33.199 1.00 0.00 H new -ATOM 0 HE3 TRP A 141 -1.579 32.245 35.626 1.00 0.00 H new -ATOM 0 HZ2 TRP A 141 0.742 36.377 35.185 1.00 0.00 H new -ATOM 0 HZ3 TRP A 141 0.196 32.817 37.049 1.00 0.00 H new -ATOM 0 HH2 TRP A 141 1.317 34.812 36.840 1.00 0.00 H new -ATOM 1026 N GLY A 142 -6.779 31.735 34.017 1.00 0.00 N -ATOM 1027 CA GLY A 142 -7.784 30.763 33.568 1.00 0.00 C -ATOM 1028 C GLY A 142 -8.843 31.355 32.643 1.00 0.00 C -ATOM 1029 O GLY A 142 -8.700 32.498 32.188 1.00 0.00 O -ATOM 0 H GLY A 142 -6.902 32.028 34.816 1.00 0.00 H new -ATOM 0 HA2 GLY A 142 -7.336 30.036 33.109 1.00 0.00 H new -ATOM 0 HA3 GLY A 142 -8.222 30.381 34.345 1.00 0.00 H new -ATOM 1030 N LEU A 143 -9.637 30.436 32.109 1.00 0.00 N -ATOM 1031 CA LEU A 143 -10.697 30.753 31.141 1.00 0.00 C -ATOM 1032 C LEU A 143 -11.613 31.878 31.621 1.00 0.00 C -ATOM 1033 O LEU A 143 -11.967 31.935 32.805 1.00 0.00 O -ATOM 1034 CB LEU A 143 -11.571 29.541 30.814 1.00 0.00 C -ATOM 1035 CG LEU A 143 -10.835 28.270 30.389 1.00 0.00 C -ATOM 1036 CD1 LEU A 143 -11.830 27.172 30.022 1.00 0.00 C -ATOM 1037 CD2 LEU A 143 -9.834 28.487 29.260 1.00 0.00 C -ATOM 0 H LEU A 143 -9.580 29.599 32.297 1.00 0.00 H new -ATOM 0 HA LEU A 143 -10.224 31.039 30.344 1.00 0.00 H new -ATOM 0 HB2 LEU A 143 -12.109 29.335 31.594 1.00 0.00 H new -ATOM 0 HB3 LEU A 143 -12.184 29.790 30.104 1.00 0.00 H new -ATOM 0 HG LEU A 143 -10.314 27.992 31.158 1.00 0.00 H new -ATOM 0 HD11 LEU A 143 -11.348 26.374 29.755 1.00 0.00 H new -ATOM 0 HD12 LEU A 143 -12.388 26.971 30.790 1.00 0.00 H new -ATOM 0 HD13 LEU A 143 -12.388 27.473 29.288 1.00 0.00 H new -ATOM 0 HD21 LEU A 143 -9.405 27.645 29.041 1.00 0.00 H new -ATOM 0 HD22 LEU A 143 -10.297 28.827 28.478 1.00 0.00 H new -ATOM 0 HD23 LEU A 143 -9.162 29.128 29.541 1.00 0.00 H new -ATOM 1038 N THR A 144 -11.706 32.897 30.794 1.00 0.00 N -ATOM 1039 CA THR A 144 -12.560 34.051 31.096 1.00 0.00 C -ATOM 1040 C THR A 144 -14.045 33.737 30.932 1.00 0.00 C -ATOM 1041 O THR A 144 -14.890 34.595 31.217 1.00 0.00 O -ATOM 1042 CB THR A 144 -12.174 35.219 30.201 1.00 0.00 C -ATOM 1043 OG1 THR A 144 -12.340 34.817 28.846 1.00 0.00 O -ATOM 1044 CG2 THR A 144 -10.724 35.641 30.430 1.00 0.00 C -ATOM 0 H THR A 144 -11.285 32.950 30.046 1.00 0.00 H new -ATOM 0 HA THR A 144 -12.419 34.283 32.027 1.00 0.00 H new -ATOM 0 HB THR A 144 -12.741 35.977 30.411 1.00 0.00 H new -ATOM 0 HG1 THR A 144 -12.132 35.452 28.338 1.00 0.00 H new -ATOM 0 HG21 THR A 144 -10.508 36.385 29.847 1.00 0.00 H new -ATOM 0 HG22 THR A 144 -10.607 35.910 31.355 1.00 0.00 H new -ATOM 0 HG23 THR A 144 -10.135 34.896 30.234 1.00 0.00 H new -ATOM 1045 N ARG A 145 -14.282 32.694 30.156 1.00 0.00 N -ATOM 1046 CA ARG A 145 -15.615 32.127 29.884 1.00 0.00 C -ATOM 1047 C ARG A 145 -15.609 30.604 29.986 1.00 0.00 C -ATOM 1048 O ARG A 145 -14.556 29.978 29.821 1.00 0.00 O -ATOM 1049 CB ARG A 145 -16.055 32.486 28.463 1.00 0.00 C -ATOM 1050 CG ARG A 145 -16.693 33.867 28.307 1.00 0.00 C -ATOM 1051 CD ARG A 145 -18.158 33.892 28.746 1.00 0.00 C -ATOM 1052 NE ARG A 145 -18.952 34.629 27.748 1.00 0.00 N -ATOM 1053 CZ ARG A 145 -20.077 34.170 27.212 1.00 0.00 C -ATOM 1054 NH1 ARG A 145 -20.677 34.891 26.277 1.00 0.00 N -ATOM 1055 NH2 ARG A 145 -20.809 33.310 27.904 1.00 0.00 N -ATOM 0 H ARG A 145 -13.652 32.272 29.751 1.00 0.00 H new -ATOM 0 HA ARG A 145 -16.221 32.496 30.545 1.00 0.00 H new -ATOM 0 HB2 ARG A 145 -15.283 32.435 27.878 1.00 0.00 H new -ATOM 0 HB3 ARG A 145 -16.687 31.817 28.157 1.00 0.00 H new -ATOM 0 HG2 ARG A 145 -16.191 34.512 28.830 1.00 0.00 H new -ATOM 0 HG3 ARG A 145 -16.632 34.145 27.380 1.00 0.00 H new -ATOM 0 HD2 ARG A 145 -18.494 32.987 28.838 1.00 0.00 H new -ATOM 0 HD3 ARG A 145 -18.239 34.315 29.615 1.00 0.00 H new -ATOM 0 HE ARG A 145 -18.670 35.402 27.498 1.00 0.00 H new -ATOM 0 HH11 ARG A 145 -20.337 35.641 26.028 1.00 0.00 H new -ATOM 0 HH12 ARG A 145 -21.406 34.609 25.919 1.00 0.00 H new -ATOM 0 HH21 ARG A 145 -20.553 33.059 28.686 1.00 0.00 H new -ATOM 0 HH22 ARG A 145 -21.540 33.003 27.572 1.00 0.00 H new -ATOM 1056 N THR A 147 -16.759 30.046 30.324 1.00 0.00 N -ATOM 1057 CA THR A 147 -16.934 28.590 30.312 1.00 0.00 C -ATOM 1058 C THR A 147 -16.792 28.065 28.885 1.00 0.00 C -ATOM 1059 O THR A 147 -17.320 28.702 27.963 1.00 0.00 O -ATOM 1060 CB THR A 147 -18.303 28.216 30.881 1.00 0.00 C -ATOM 1061 OG1 THR A 147 -18.380 28.641 32.241 1.00 0.00 O -ATOM 1062 CG2 THR A 147 -18.568 26.714 30.814 1.00 0.00 C -ATOM 0 H THR A 147 -17.456 30.488 30.565 1.00 0.00 H new -ATOM 0 HA THR A 147 -16.250 28.185 30.867 1.00 0.00 H new -ATOM 0 HB THR A 147 -18.975 28.660 30.341 1.00 0.00 H new -ATOM 0 HG1 THR A 147 -18.694 29.419 32.274 1.00 0.00 H new -ATOM 0 HG21 THR A 147 -19.444 26.523 31.184 1.00 0.00 H new -ATOM 0 HG22 THR A 147 -18.537 26.421 29.890 1.00 0.00 H new -ATOM 0 HG23 THR A 147 -17.892 26.243 31.325 1.00 0.00 H new -ATOM 1063 N ASN A 148 -15.754 27.251 28.722 1.00 0.00 N -ATOM 1064 CA ASN A 148 -15.318 26.674 27.438 1.00 0.00 C -ATOM 1065 C ASN A 148 -14.670 27.716 26.533 1.00 0.00 C -ATOM 1066 O ASN A 148 -14.884 27.697 25.315 1.00 0.00 O -ATOM 1067 CB ASN A 148 -16.439 25.950 26.689 1.00 0.00 C -ATOM 1068 CG ASN A 148 -16.799 24.649 27.402 1.00 0.00 C -ATOM 1069 OD1 ASN A 148 -15.918 23.978 27.954 1.00 0.00 O -ATOM 1070 ND2 ASN A 148 -18.096 24.431 27.533 1.00 0.00 N -ATOM 0 H ASN A 148 -15.259 27.005 29.381 1.00 0.00 H new -ATOM 0 HA ASN A 148 -14.651 26.009 27.672 1.00 0.00 H new -ATOM 0 HB2 ASN A 148 -17.220 26.522 26.632 1.00 0.00 H new -ATOM 0 HB3 ASN A 148 -16.159 25.761 25.780 1.00 0.00 H new -ATOM 0 HD21 ASN A 148 -18.376 23.786 28.029 1.00 0.00 H new -ATOM 0 HD22 ASN A 148 -18.660 24.934 27.122 1.00 0.00 H new -ATOM 1071 N GLY A 149 -14.229 28.776 27.191 1.00 0.00 N -ATOM 1072 CA GLY A 149 -13.536 29.894 26.535 1.00 0.00 C -ATOM 1073 C GLY A 149 -12.025 29.690 26.455 1.00 0.00 C -ATOM 1074 O GLY A 149 -11.562 28.600 26.093 1.00 0.00 O -ATOM 0 H GLY A 149 -14.321 28.875 28.040 1.00 0.00 H new -ATOM 0 HA2 GLY A 149 -13.890 30.008 25.639 1.00 0.00 H new -ATOM 0 HA3 GLY A 149 -13.722 30.713 27.020 1.00 0.00 H new -ATOM 1075 N GLN A 150 -11.311 30.802 26.501 1.00 0.00 N -ATOM 1076 CA GLN A 150 -9.846 30.800 26.405 1.00 0.00 C -ATOM 1077 C GLN A 150 -9.141 31.495 27.567 1.00 0.00 C -ATOM 1078 O GLN A 150 -9.784 32.197 28.360 1.00 0.00 O -ATOM 1079 CB GLN A 150 -9.418 31.430 25.084 1.00 0.00 C -ATOM 1080 CG GLN A 150 -10.023 32.820 24.902 1.00 0.00 C -ATOM 1081 CD GLN A 150 -9.620 33.374 23.538 1.00 0.00 C -ATOM 1082 OE1 GLN A 150 -10.003 34.499 23.192 1.00 0.00 O -ATOM 1083 NE2 GLN A 150 -9.110 32.480 22.706 1.00 0.00 N -ATOM 0 H GLN A 150 -11.656 31.585 26.589 1.00 0.00 H new -ATOM 0 HA GLN A 150 -9.573 29.870 26.447 1.00 0.00 H new -ATOM 0 HB2 GLN A 150 -8.450 31.491 25.052 1.00 0.00 H new -ATOM 0 HB3 GLN A 150 -9.691 30.859 24.349 1.00 0.00 H new -ATOM 0 HG2 GLN A 150 -10.989 32.775 24.971 1.00 0.00 H new -ATOM 0 HG3 GLN A 150 -9.716 33.412 25.606 1.00 0.00 H new -ATOM 0 HE21 GLN A 150 -8.859 31.712 23.001 1.00 0.00 H new -ATOM 0 HE22 GLN A 150 -9.029 32.667 21.871 1.00 0.00 H new -ATOM 1084 N LEU A 151 -7.905 31.056 27.775 1.00 0.00 N -ATOM 1085 CA LEU A 151 -7.020 31.577 28.822 1.00 0.00 C -ATOM 1086 C LEU A 151 -6.785 33.074 28.665 1.00 0.00 C -ATOM 1087 O LEU A 151 -6.637 33.576 27.543 1.00 0.00 O -ATOM 1088 CB LEU A 151 -5.657 30.882 28.780 1.00 0.00 C -ATOM 1089 CG LEU A 151 -5.713 29.382 29.066 1.00 0.00 C -ATOM 1090 CD1 LEU A 151 -4.358 28.717 28.826 1.00 0.00 C -ATOM 1091 CD2 LEU A 151 -6.248 29.071 30.463 1.00 0.00 C -ATOM 0 H LEU A 151 -7.546 30.433 27.303 1.00 0.00 H new -ATOM 0 HA LEU A 151 -7.462 31.403 29.668 1.00 0.00 H new -ATOM 0 HB2 LEU A 151 -5.261 31.020 27.905 1.00 0.00 H new -ATOM 0 HB3 LEU A 151 -5.070 31.303 29.427 1.00 0.00 H new -ATOM 0 HG LEU A 151 -6.346 29.003 28.436 1.00 0.00 H new -ATOM 0 HD11 LEU A 151 -4.425 27.768 29.015 1.00 0.00 H new -ATOM 0 HD12 LEU A 151 -4.094 28.844 27.901 1.00 0.00 H new -ATOM 0 HD13 LEU A 151 -3.694 29.116 29.409 1.00 0.00 H new -ATOM 0 HD21 LEU A 151 -6.265 28.110 30.597 1.00 0.00 H new -ATOM 0 HD22 LEU A 151 -5.673 29.480 31.128 1.00 0.00 H new -ATOM 0 HD23 LEU A 151 -7.147 29.425 30.552 1.00 0.00 H new -ATOM 1092 N ALA A 152 -6.732 33.746 29.796 1.00 0.00 N -ATOM 1093 CA ALA A 152 -6.444 35.182 29.817 1.00 0.00 C -ATOM 1094 C ALA A 152 -4.960 35.453 29.586 1.00 0.00 C -ATOM 1095 O ALA A 152 -4.144 34.569 29.876 1.00 0.00 O -ATOM 1096 CB ALA A 152 -6.845 35.752 31.172 1.00 0.00 C -ATOM 0 H ALA A 152 -6.859 33.396 30.571 1.00 0.00 H new -ATOM 0 HA ALA A 152 -6.949 35.604 29.104 1.00 0.00 H new -ATOM 0 HB1 ALA A 152 -6.656 36.703 31.192 1.00 0.00 H new -ATOM 0 HB2 ALA A 152 -7.793 35.608 31.316 1.00 0.00 H new -ATOM 0 HB3 ALA A 152 -6.341 35.308 31.872 1.00 0.00 H new -ATOM 1097 N GLN A 153 -4.692 36.389 28.692 1.00 0.00 N -ATOM 1098 CA GLN A 153 -3.301 36.782 28.434 1.00 0.00 C -ATOM 1099 C GLN A 153 -2.648 37.403 29.663 1.00 0.00 C -ATOM 1100 O GLN A 153 -1.545 37.004 30.056 1.00 0.00 O -ATOM 1101 CB GLN A 153 -3.185 37.753 27.262 1.00 0.00 C -ATOM 1102 CG GLN A 153 -3.540 37.110 25.925 1.00 0.00 C -ATOM 1103 CD GLN A 153 -3.117 38.060 24.809 1.00 0.00 C -ATOM 1104 OE1 GLN A 153 -3.626 37.955 23.685 1.00 0.00 O -ATOM 1105 NE2 GLN A 153 -1.959 38.666 25.037 1.00 0.00 N -ATOM 0 H GLN A 153 -5.283 36.807 28.227 1.00 0.00 H new -ATOM 0 HA GLN A 153 -2.833 35.963 28.208 1.00 0.00 H new -ATOM 0 HB2 GLN A 153 -3.769 38.512 27.417 1.00 0.00 H new -ATOM 0 HB3 GLN A 153 -2.279 38.097 27.221 1.00 0.00 H new -ATOM 0 HG2 GLN A 153 -3.090 36.256 25.831 1.00 0.00 H new -ATOM 0 HG3 GLN A 153 -4.493 36.935 25.877 1.00 0.00 H new -ATOM 0 HE21 GLN A 153 -1.648 38.712 25.838 1.00 0.00 H new -ATOM 0 HE22 GLN A 153 -1.519 39.013 24.384 1.00 0.00 H new -ATOM 1106 N THR A 154 -3.396 38.293 30.291 1.00 0.00 N -ATOM 1107 CA THR A 154 -2.954 38.985 31.507 1.00 0.00 C -ATOM 1108 C THR A 154 -3.647 38.451 32.755 1.00 0.00 C -ATOM 1109 O THR A 154 -4.838 38.121 32.696 1.00 0.00 O -ATOM 1110 CB THR A 154 -3.182 40.491 31.405 1.00 0.00 C -ATOM 1111 OG1 THR A 154 -4.580 40.757 31.339 1.00 0.00 O -ATOM 1112 CG2 THR A 154 -2.472 41.108 30.202 1.00 0.00 C -ATOM 0 H THR A 154 -4.183 38.520 30.028 1.00 0.00 H new -ATOM 0 HA THR A 154 -2.003 38.812 31.588 1.00 0.00 H new -ATOM 0 HB THR A 154 -2.802 40.900 32.198 1.00 0.00 H new -ATOM 0 HG1 THR A 154 -4.703 41.566 31.148 1.00 0.00 H new -ATOM 0 HG21 THR A 154 -2.645 42.062 30.178 1.00 0.00 H new -ATOM 0 HG22 THR A 154 -1.517 40.955 30.276 1.00 0.00 H new -ATOM 0 HG23 THR A 154 -2.802 40.700 29.387 1.00 0.00 H new -ATOM 1113 N LEU A 155 -2.976 38.659 33.876 1.00 0.00 N -ATOM 1114 CA LEU A 155 -3.413 38.165 35.190 1.00 0.00 C -ATOM 1115 C LEU A 155 -4.712 38.812 35.665 1.00 0.00 C -ATOM 1116 O LEU A 155 -4.839 40.042 35.591 1.00 0.00 O -ATOM 1117 CB LEU A 155 -2.302 38.390 36.218 1.00 0.00 C -ATOM 1118 CG LEU A 155 -2.572 37.701 37.557 1.00 0.00 C -ATOM 1119 CD1 LEU A 155 -2.754 36.195 37.398 1.00 0.00 C -ATOM 1120 CD2 LEU A 155 -1.488 38.017 38.586 1.00 0.00 C -ATOM 0 H LEU A 155 -2.238 39.099 33.904 1.00 0.00 H new -ATOM 0 HA LEU A 155 -3.593 37.217 35.097 1.00 0.00 H new -ATOM 0 HB2 LEU A 155 -1.463 38.063 35.856 1.00 0.00 H new -ATOM 0 HB3 LEU A 155 -2.195 39.343 36.367 1.00 0.00 H new -ATOM 0 HG LEU A 155 -3.409 38.061 37.891 1.00 0.00 H new -ATOM 0 HD11 LEU A 155 -2.923 35.796 38.266 1.00 0.00 H new -ATOM 0 HD12 LEU A 155 -3.506 36.020 36.811 1.00 0.00 H new -ATOM 0 HD13 LEU A 155 -1.950 35.810 37.016 1.00 0.00 H new -ATOM 0 HD21 LEU A 155 -1.691 37.565 39.420 1.00 0.00 H new -ATOM 0 HD22 LEU A 155 -0.629 37.713 38.255 1.00 0.00 H new -ATOM 0 HD23 LEU A 155 -1.455 38.974 38.738 1.00 0.00 H new -ATOM 1121 N GLN A 156 -5.747 37.984 35.630 1.00 0.00 N -ATOM 1122 CA GLN A 156 -7.092 38.375 36.069 1.00 0.00 C -ATOM 1123 C GLN A 156 -7.326 38.143 37.559 1.00 0.00 C -ATOM 1124 O GLN A 156 -6.653 37.300 38.164 1.00 0.00 O -ATOM 1125 CB GLN A 156 -8.144 37.583 35.294 1.00 0.00 C -ATOM 1126 CG GLN A 156 -8.018 37.749 33.782 1.00 0.00 C -ATOM 1127 CD GLN A 156 -8.231 39.209 33.392 1.00 0.00 C -ATOM 1128 OE1 GLN A 156 -9.322 39.757 33.601 1.00 0.00 O -ATOM 1129 NE2 GLN A 156 -7.186 39.804 32.830 1.00 0.00 N -ATOM 0 H GLN A 156 -5.694 37.173 35.350 1.00 0.00 H new -ATOM 0 HA GLN A 156 -7.168 39.326 35.896 1.00 0.00 H new -ATOM 0 HB2 GLN A 156 -8.065 36.643 35.519 1.00 0.00 H new -ATOM 0 HB3 GLN A 156 -9.028 37.868 35.574 1.00 0.00 H new -ATOM 0 HG2 GLN A 156 -7.142 37.454 33.490 1.00 0.00 H new -ATOM 0 HG3 GLN A 156 -8.670 37.189 33.333 1.00 0.00 H new -ATOM 0 HE21 GLN A 156 -6.455 39.367 32.712 1.00 0.00 H new -ATOM 0 HE22 GLN A 156 -7.240 40.626 32.584 1.00 0.00 H new -ATOM 1130 N GLN A 157 -8.056 39.081 38.147 1.00 0.00 N -ATOM 1131 CA GLN A 157 -8.508 39.012 39.544 1.00 0.00 C -ATOM 1132 C GLN A 157 -10.013 39.234 39.700 1.00 0.00 C -ATOM 1133 O GLN A 157 -10.602 40.057 38.988 1.00 0.00 O -ATOM 1134 CB GLN A 157 -7.744 39.987 40.441 1.00 0.00 C -ATOM 1135 CG GLN A 157 -7.867 41.440 39.989 1.00 0.00 C -ATOM 1136 CD GLN A 157 -7.321 42.358 41.080 1.00 0.00 C -ATOM 1137 OE1 GLN A 157 -6.155 42.769 41.020 1.00 0.00 O -ATOM 1138 NE2 GLN A 157 -8.257 42.916 41.833 1.00 0.00 N -ATOM 0 H GLN A 157 -8.312 39.795 37.741 1.00 0.00 H new -ATOM 0 HA GLN A 157 -8.315 38.106 39.830 1.00 0.00 H new -ATOM 0 HB2 GLN A 157 -8.074 39.908 41.350 1.00 0.00 H new -ATOM 0 HB3 GLN A 157 -6.807 39.737 40.456 1.00 0.00 H new -ATOM 0 HG2 GLN A 157 -7.376 41.575 39.163 1.00 0.00 H new -ATOM 0 HG3 GLN A 157 -8.795 41.655 39.806 1.00 0.00 H new -ATOM 0 HE21 GLN A 157 -9.054 42.592 41.839 1.00 0.00 H new -ATOM 0 HE22 GLN A 157 -8.068 43.602 42.315 1.00 0.00 H new -ATOM 1139 N ALA A 158 -10.601 38.511 40.645 1.00 0.00 N -ATOM 1140 CA ALA A 158 -12.043 38.602 40.929 1.00 0.00 C -ATOM 1141 C ALA A 158 -12.394 38.527 42.413 1.00 0.00 C -ATOM 1142 O ALA A 158 -12.019 37.559 43.088 1.00 0.00 O -ATOM 1143 CB ALA A 158 -12.803 37.511 40.180 1.00 0.00 C -ATOM 0 H ALA A 158 -10.181 37.951 41.144 1.00 0.00 H new -ATOM 0 HA ALA A 158 -12.311 39.482 40.622 1.00 0.00 H new -ATOM 0 HB1 ALA A 158 -13.750 37.583 40.376 1.00 0.00 H new -ATOM 0 HB2 ALA A 158 -12.662 37.615 39.226 1.00 0.00 H new -ATOM 0 HB3 ALA A 158 -12.480 36.640 40.461 1.00 0.00 H new -ATOM 1144 N TYR A 159 -13.335 39.385 42.790 1.00 0.00 N -ATOM 1145 CA TYR A 159 -13.852 39.457 44.162 1.00 0.00 C -ATOM 1146 C TYR A 159 -14.794 38.293 44.451 1.00 0.00 C -ATOM 1147 O TYR A 159 -15.812 38.143 43.760 1.00 0.00 O -ATOM 1148 CB TYR A 159 -14.578 40.784 44.405 1.00 0.00 C -ATOM 1149 CG TYR A 159 -14.959 40.967 45.885 1.00 0.00 C -ATOM 1150 CD1 TYR A 159 -13.967 40.982 46.852 1.00 0.00 C -ATOM 1151 CD2 TYR A 159 -16.285 41.138 46.253 1.00 0.00 C -ATOM 1152 CE1 TYR A 159 -14.296 41.152 48.201 1.00 0.00 C -ATOM 1153 CE2 TYR A 159 -16.625 41.308 47.602 1.00 0.00 C -ATOM 1154 CZ TYR A 159 -15.627 41.314 48.576 1.00 0.00 C -ATOM 1155 OH TYR A 159 -15.967 41.288 49.913 1.00 0.00 O -ATOM 0 H TYR A 159 -13.699 39.950 42.254 1.00 0.00 H new -ATOM 0 HA TYR A 159 -13.093 39.402 44.764 1.00 0.00 H new -ATOM 0 HB2 TYR A 159 -14.011 41.519 44.124 1.00 0.00 H new -ATOM 0 HB3 TYR A 159 -15.379 40.819 43.859 1.00 0.00 H new -ATOM 0 HD1 TYR A 159 -13.077 40.878 46.603 1.00 0.00 H new -ATOM 0 HD2 TYR A 159 -16.950 41.140 45.603 1.00 0.00 H new -ATOM 0 HE1 TYR A 159 -13.627 41.157 48.846 1.00 0.00 H new -ATOM 0 HE2 TYR A 159 -17.515 41.417 47.847 1.00 0.00 H new -ATOM 0 HH TYR A 159 -16.796 41.398 49.994 1.00 0.00 H new -ATOM 1156 N LEU A 160 -14.184 37.301 45.076 1.00 0.00 N -ATOM 1157 CA LEU A 160 -14.864 36.065 45.495 1.00 0.00 C -ATOM 1158 C LEU A 160 -14.951 35.929 47.015 1.00 0.00 C -ATOM 1159 O LEU A 160 -14.050 35.333 47.615 1.00 0.00 O -ATOM 1160 CB LEU A 160 -14.077 34.868 44.959 1.00 0.00 C -ATOM 1161 CG LEU A 160 -14.835 34.066 43.901 1.00 0.00 C -ATOM 1162 CD1 LEU A 160 -15.290 34.920 42.721 1.00 0.00 C -ATOM 1163 CD2 LEU A 160 -14.049 32.839 43.444 1.00 0.00 C -ATOM 0 H LEU A 160 -13.348 37.318 45.277 1.00 0.00 H new -ATOM 0 HA LEU A 160 -15.767 36.096 45.142 1.00 0.00 H new -ATOM 0 HB2 LEU A 160 -13.242 35.183 44.579 1.00 0.00 H new -ATOM 0 HB3 LEU A 160 -13.850 34.282 45.698 1.00 0.00 H new -ATOM 0 HG LEU A 160 -15.643 33.747 44.333 1.00 0.00 H new -ATOM 0 HD11 LEU A 160 -15.763 34.364 42.083 1.00 0.00 H new -ATOM 0 HD12 LEU A 160 -15.880 35.622 43.038 1.00 0.00 H new -ATOM 0 HD13 LEU A 160 -14.516 35.318 42.292 1.00 0.00 H new -ATOM 0 HD21 LEU A 160 -14.561 32.357 42.775 1.00 0.00 H new -ATOM 0 HD22 LEU A 160 -13.203 33.120 43.063 1.00 0.00 H new -ATOM 0 HD23 LEU A 160 -13.884 32.259 44.204 1.00 0.00 H new -ATOM 1164 N PRO A 161 -15.930 36.581 47.638 1.00 0.00 N -ATOM 1165 CA PRO A 161 -16.243 36.390 49.070 1.00 0.00 C -ATOM 1166 C PRO A 161 -16.636 34.956 49.423 1.00 0.00 C -ATOM 1167 O PRO A 161 -17.361 34.303 48.662 1.00 0.00 O -ATOM 1168 CB PRO A 161 -17.384 37.353 49.373 1.00 0.00 C -ATOM 1169 CG PRO A 161 -18.091 37.519 48.041 1.00 0.00 C -ATOM 1170 CD PRO A 161 -16.976 37.415 47.006 1.00 0.00 C -ATOM 0 HA PRO A 161 -15.454 36.566 49.606 1.00 0.00 H new -ATOM 0 HB2 PRO A 161 -17.980 36.995 50.049 1.00 0.00 H new -ATOM 0 HB3 PRO A 161 -17.053 38.201 49.707 1.00 0.00 H new -ATOM 0 HG2 PRO A 161 -18.762 36.831 47.908 1.00 0.00 H new -ATOM 0 HG3 PRO A 161 -18.546 38.374 47.986 1.00 0.00 H new -ATOM 0 HD2 PRO A 161 -17.297 37.010 46.185 1.00 0.00 H new -ATOM 0 HD3 PRO A 161 -16.631 38.292 46.774 1.00 0.00 H new -ATOM 1171 N THR A 162 -16.419 34.627 50.685 1.00 0.00 N -ATOM 1172 CA THR A 162 -16.590 33.253 51.175 1.00 0.00 C -ATOM 1173 C THR A 162 -18.014 32.841 51.535 1.00 0.00 C -ATOM 1174 O THR A 162 -18.892 33.685 51.750 1.00 0.00 O -ATOM 1175 CB THR A 162 -15.736 33.019 52.412 1.00 0.00 C -ATOM 1176 OG1 THR A 162 -16.171 33.916 53.423 1.00 0.00 O -ATOM 1177 CG2 THR A 162 -14.247 33.211 52.145 1.00 0.00 C -ATOM 0 H THR A 162 -16.168 35.187 51.288 1.00 0.00 H new -ATOM 0 HA THR A 162 -16.319 32.711 50.417 1.00 0.00 H new -ATOM 0 HB THR A 162 -15.846 32.097 52.691 1.00 0.00 H new -ATOM 0 HG1 THR A 162 -16.067 33.560 54.177 1.00 0.00 H new -ATOM 0 HG21 THR A 162 -13.748 33.051 52.962 1.00 0.00 H new -ATOM 0 HG22 THR A 162 -13.957 32.586 51.462 1.00 0.00 H new -ATOM 0 HG23 THR A 162 -14.087 34.118 51.841 1.00 0.00 H new -ATOM 1178 N VAL A 163 -18.232 31.561 51.294 1.00 0.00 N -ATOM 1179 CA VAL A 163 -19.434 30.814 51.672 1.00 0.00 C -ATOM 1180 C VAL A 163 -19.033 29.702 52.637 1.00 0.00 C -ATOM 1181 O VAL A 163 -18.113 28.941 52.307 1.00 0.00 O -ATOM 1182 CB VAL A 163 -20.049 30.173 50.427 1.00 0.00 C -ATOM 1183 CG1 VAL A 163 -21.308 29.372 50.756 1.00 0.00 C -ATOM 1184 CG2 VAL A 163 -20.305 31.187 49.315 1.00 0.00 C -ATOM 0 H VAL A 163 -17.656 31.072 50.884 1.00 0.00 H new -ATOM 0 HA VAL A 163 -20.075 31.414 52.085 1.00 0.00 H new -ATOM 0 HB VAL A 163 -19.389 29.547 50.090 1.00 0.00 H new -ATOM 0 HG11 VAL A 163 -21.666 28.983 49.943 1.00 0.00 H new -ATOM 0 HG12 VAL A 163 -21.087 28.665 51.382 1.00 0.00 H new -ATOM 0 HG13 VAL A 163 -21.971 29.959 51.152 1.00 0.00 H new -ATOM 0 HG21 VAL A 163 -20.694 30.736 48.549 1.00 0.00 H new -ATOM 0 HG22 VAL A 163 -20.917 31.869 49.633 1.00 0.00 H new -ATOM 0 HG23 VAL A 163 -19.467 31.601 49.055 1.00 0.00 H new -ATOM 1185 N ASP A 164 -19.413 29.866 53.903 1.00 0.00 N -ATOM 1186 CA ASP A 164 -19.037 28.871 54.920 1.00 0.00 C -ATOM 1187 C ASP A 164 -19.526 27.456 54.626 1.00 0.00 C -ATOM 1188 O ASP A 164 -20.580 27.310 53.993 1.00 0.00 O -ATOM 1189 CB ASP A 164 -19.372 29.291 56.355 1.00 0.00 C -ATOM 1190 CG ASP A 164 -20.873 29.484 56.574 1.00 0.00 C -ATOM 1191 OD1 ASP A 164 -21.690 28.767 55.985 1.00 0.00 O -ATOM 1192 OD2 ASP A 164 -21.241 30.296 57.431 1.00 0.00 O -ATOM 0 H ASP A 164 -19.878 30.528 54.194 1.00 0.00 H new -ATOM 0 HA ASP A 164 -18.070 28.843 54.856 1.00 0.00 H new -ATOM 0 HB2 ASP A 164 -19.042 28.618 56.971 1.00 0.00 H new -ATOM 0 HB3 ASP A 164 -18.909 30.118 56.563 1.00 0.00 H new -ATOM 1193 N TYR A 165 -19.024 26.556 55.452 1.00 0.00 N -ATOM 1194 CA TYR A 165 -19.282 25.116 55.330 1.00 0.00 C -ATOM 1195 C TYR A 165 -20.763 24.779 55.446 1.00 0.00 C -ATOM 1196 O TYR A 165 -21.326 24.280 54.464 1.00 0.00 O -ATOM 1197 CB TYR A 165 -18.498 24.330 56.382 1.00 0.00 C -ATOM 1198 CG TYR A 165 -18.615 22.822 56.114 1.00 0.00 C -ATOM 1199 CD1 TYR A 165 -18.267 22.325 54.869 1.00 0.00 C -ATOM 1200 CD2 TYR A 165 -19.078 21.963 57.100 1.00 0.00 C -ATOM 1201 CE1 TYR A 165 -18.382 20.960 54.599 1.00 0.00 C -ATOM 1202 CE2 TYR A 165 -19.192 20.590 56.840 1.00 0.00 C -ATOM 1203 CZ TYR A 165 -18.844 20.094 55.584 1.00 0.00 C -ATOM 1204 OH TYR A 165 -18.966 18.748 55.306 1.00 0.00 O -ATOM 0 H TYR A 165 -18.514 26.759 56.114 1.00 0.00 H new -ATOM 0 HA TYR A 165 -18.985 24.859 54.443 1.00 0.00 H new -ATOM 0 HB2 TYR A 165 -17.566 24.597 56.366 1.00 0.00 H new -ATOM 0 HB3 TYR A 165 -18.837 24.535 57.268 1.00 0.00 H new -ATOM 0 HD1 TYR A 165 -17.955 22.903 54.210 1.00 0.00 H new -ATOM 0 HD2 TYR A 165 -19.313 22.298 57.935 1.00 0.00 H new -ATOM 0 HE1 TYR A 165 -18.150 20.630 53.761 1.00 0.00 H new -ATOM 0 HE2 TYR A 165 -19.498 20.013 57.502 1.00 0.00 H new -ATOM 0 HH TYR A 165 -19.253 18.346 55.986 1.00 0.00 H new -ATOM 1205 N ALA A 166 -21.383 25.507 56.362 1.00 0.00 N -ATOM 1206 CA ALA A 166 -22.796 25.326 56.722 1.00 0.00 C -ATOM 1207 C ALA A 166 -23.723 25.504 55.526 1.00 0.00 C -ATOM 1208 O ALA A 166 -24.289 24.509 55.050 1.00 0.00 O -ATOM 1209 CB ALA A 166 -23.185 26.323 57.811 1.00 0.00 C -ATOM 0 H ALA A 166 -20.994 26.134 56.804 1.00 0.00 H new -ATOM 0 HA ALA A 166 -22.896 24.417 57.045 1.00 0.00 H new -ATOM 0 HB1 ALA A 166 -24.118 26.199 58.045 1.00 0.00 H new -ATOM 0 HB2 ALA A 166 -22.633 26.177 58.595 1.00 0.00 H new -ATOM 0 HB3 ALA A 166 -23.051 27.227 57.485 1.00 0.00 H new -ATOM 1210 N ILE A 167 -23.349 26.521 54.779 1.00 0.00 N -ATOM 1211 CA ILE A 167 -24.113 26.903 53.593 1.00 0.00 C -ATOM 1212 C ILE A 167 -23.649 26.174 52.339 1.00 0.00 C -ATOM 1213 O ILE A 167 -24.479 25.552 51.670 1.00 0.00 O -ATOM 1214 CB ILE A 167 -24.045 28.413 53.374 1.00 0.00 C -ATOM 1215 CG1 ILE A 167 -24.602 29.188 54.565 1.00 0.00 C -ATOM 1216 CG2 ILE A 167 -24.725 28.836 52.075 1.00 0.00 C -ATOM 1217 CD1 ILE A 167 -24.519 30.697 54.347 1.00 0.00 C -ATOM 0 H ILE A 167 -22.657 27.008 54.934 1.00 0.00 H new -ATOM 0 HA ILE A 167 -25.032 26.641 53.757 1.00 0.00 H new -ATOM 0 HB ILE A 167 -23.105 28.637 53.294 1.00 0.00 H new -ATOM 0 HG12 ILE A 167 -25.526 28.933 54.714 1.00 0.00 H new -ATOM 0 HG13 ILE A 167 -24.109 28.949 55.366 1.00 0.00 H new -ATOM 0 HG21 ILE A 167 -24.660 29.799 51.974 1.00 0.00 H new -ATOM 0 HG22 ILE A 167 -24.289 28.402 51.325 1.00 0.00 H new -ATOM 0 HG23 ILE A 167 -25.659 28.576 52.099 1.00 0.00 H new -ATOM 0 HD11 ILE A 167 -24.881 31.156 55.121 1.00 0.00 H new -ATOM 0 HD12 ILE A 167 -23.593 30.956 54.222 1.00 0.00 H new -ATOM 0 HD13 ILE A 167 -25.031 30.939 53.560 1.00 0.00 H new -ATOM 1218 N CYS A 168 -22.360 25.894 52.298 1.00 0.00 N -ATOM 1219 CA CYS A 168 -21.793 25.293 51.084 1.00 0.00 C -ATOM 1220 C CYS A 168 -22.082 23.799 50.989 1.00 0.00 C -ATOM 1221 O CYS A 168 -22.354 23.288 49.895 1.00 0.00 O -ATOM 1222 CB CYS A 168 -20.292 25.542 50.998 1.00 0.00 C -ATOM 1223 SG CYS A 168 -19.571 25.199 49.380 1.00 0.00 S -ATOM 0 H CYS A 168 -21.802 26.035 52.937 1.00 0.00 H new -ATOM 0 HA CYS A 168 -22.228 25.725 50.332 1.00 0.00 H new -ATOM 0 HB2 CYS A 168 -20.115 26.467 51.229 1.00 0.00 H new -ATOM 0 HB3 CYS A 168 -19.846 24.993 51.662 1.00 0.00 H new -ATOM 1224 N SER A 169 -22.463 23.271 52.131 1.00 0.00 N -ATOM 1225 CA SER A 169 -22.803 21.852 52.207 1.00 0.00 C -ATOM 1226 C SER A 169 -24.308 21.642 52.122 1.00 0.00 C -ATOM 1227 O SER A 169 -24.802 20.530 52.340 1.00 0.00 O -ATOM 1228 CB SER A 169 -22.261 21.222 53.484 1.00 0.00 C -ATOM 1229 OG SER A 169 -22.870 21.865 54.595 1.00 0.00 O -ATOM 0 H SER A 169 -22.534 23.703 52.871 1.00 0.00 H new -ATOM 0 HA SER A 169 -22.387 21.415 51.447 1.00 0.00 H new -ATOM 0 HB2 SER A 169 -22.452 20.271 53.498 1.00 0.00 H new -ATOM 0 HB3 SER A 169 -21.297 21.319 53.525 1.00 0.00 H new -ATOM 0 HG SER A 169 -22.521 22.621 54.707 1.00 0.00 H new -ATOM 1230 N SER A 170 -24.996 22.713 51.761 1.00 0.00 N -ATOM 1231 CA SER A 170 -26.441 22.615 51.524 1.00 0.00 C -ATOM 1232 C SER A 170 -26.720 22.000 50.159 1.00 0.00 C -ATOM 1233 O SER A 170 -25.831 22.012 49.298 1.00 0.00 O -ATOM 1234 CB SER A 170 -27.125 23.978 51.596 1.00 0.00 C -ATOM 1235 OG SER A 170 -26.910 24.550 52.882 1.00 0.00 O -ATOM 0 H SER A 170 -24.659 23.496 51.647 1.00 0.00 H new -ATOM 0 HA SER A 170 -26.801 22.049 52.225 1.00 0.00 H new -ATOM 0 HB2 SER A 170 -26.773 24.564 50.908 1.00 0.00 H new -ATOM 0 HB3 SER A 170 -28.076 23.883 51.429 1.00 0.00 H new -ATOM 0 HG SER A 170 -26.154 24.915 52.904 1.00 0.00 H new -ATOM 1236 N SER A 171A -27.709 21.128 50.167 1.00 0.00 N -ATOM 1237 CA SER A 171A -28.184 20.450 48.955 1.00 0.00 C -ATOM 1238 C SER A 171A -28.496 21.434 47.830 1.00 0.00 C -ATOM 1239 O SER A 171A -28.281 21.121 46.652 1.00 0.00 O -ATOM 1240 CB SER A 171A -29.428 19.631 49.277 1.00 0.00 C -ATOM 1241 OG SER A 171A -30.432 20.507 49.774 1.00 0.00 O -ATOM 0 H SER A 171A -28.135 20.904 50.880 1.00 0.00 H new -ATOM 0 HA SER A 171A -27.471 19.868 48.648 1.00 0.00 H new -ATOM 0 HB2 SER A 171A -29.744 19.173 48.483 1.00 0.00 H new -ATOM 0 HB3 SER A 171A -29.221 18.949 49.935 1.00 0.00 H new -ATOM 0 HG SER A 171A -31.124 20.067 49.954 1.00 0.00 H new -ATOM 1242 N SER A 171B -28.775 22.662 48.232 1.00 0.00 N -ATOM 1243 CA SER A 171B -29.036 23.770 47.306 1.00 0.00 C -ATOM 1244 C SER A 171B -27.742 24.304 46.702 1.00 0.00 C -ATOM 1245 O SER A 171B -27.732 24.802 45.569 1.00 0.00 O -ATOM 1246 CB SER A 171B -29.747 24.903 48.039 1.00 0.00 C -ATOM 1247 OG SER A 171B -29.990 25.963 47.120 1.00 0.00 O -ATOM 0 H SER A 171B -28.821 22.887 49.061 1.00 0.00 H new -ATOM 0 HA SER A 171B -29.597 23.432 46.590 1.00 0.00 H new -ATOM 0 HB2 SER A 171B -30.583 24.587 48.416 1.00 0.00 H new -ATOM 0 HB3 SER A 171B -29.204 25.218 48.779 1.00 0.00 H new -ATOM 0 HG SER A 171B -30.383 26.592 47.515 1.00 0.00 H new -ATOM 1248 N TYR A 171 -26.658 23.946 47.373 1.00 0.00 N -ATOM 1249 CA TYR A 171 -25.294 24.307 46.957 1.00 0.00 C -ATOM 1250 C TYR A 171 -24.521 23.089 46.448 1.00 0.00 C -ATOM 1251 O TYR A 171 -25.109 22.291 45.708 1.00 0.00 O -ATOM 1252 CB TYR A 171 -24.523 25.022 48.073 1.00 0.00 C -ATOM 1253 CG TYR A 171 -24.910 26.504 48.243 1.00 0.00 C -ATOM 1254 CD1 TYR A 171 -26.158 26.860 48.734 1.00 0.00 C -ATOM 1255 CD2 TYR A 171 -23.984 27.491 47.938 1.00 0.00 C -ATOM 1256 CE1 TYR A 171 -26.499 28.208 48.892 1.00 0.00 C -ATOM 1257 CE2 TYR A 171 -24.315 28.843 48.095 1.00 0.00 C -ATOM 1258 CZ TYR A 171 -25.575 29.201 48.570 1.00 0.00 C -ATOM 1259 OH TYR A 171 -25.995 30.511 48.468 1.00 0.00 O -ATOM 0 H TYR A 171 -26.686 23.479 48.095 1.00 0.00 H new -ATOM 0 HA TYR A 171 -25.382 24.932 46.220 1.00 0.00 H new -ATOM 0 HB2 TYR A 171 -24.677 24.558 48.911 1.00 0.00 H new -ATOM 0 HB3 TYR A 171 -23.573 24.963 47.887 1.00 0.00 H new -ATOM 0 HD1 TYR A 171 -26.772 26.199 48.960 1.00 0.00 H new -ATOM 0 HD2 TYR A 171 -23.140 27.254 47.628 1.00 0.00 H new -ATOM 0 HE1 TYR A 171 -27.341 28.441 49.211 1.00 0.00 H new -ATOM 0 HE2 TYR A 171 -23.694 29.502 47.882 1.00 0.00 H new -ATOM 0 HH TYR A 171 -25.341 31.000 48.271 1.00 0.00 H new -ATOM 1260 N TRP A 172 -23.501 22.709 47.203 1.00 0.00 N -ATOM 1261 CA TRP A 172 -22.639 21.578 46.808 1.00 0.00 C -ATOM 1262 C TRP A 172 -22.999 20.231 47.429 1.00 0.00 C -ATOM 1263 O TRP A 172 -22.483 19.192 46.994 1.00 0.00 O -ATOM 1264 CB TRP A 172 -21.160 21.869 47.058 1.00 0.00 C -ATOM 1265 CG TRP A 172 -20.529 22.687 45.922 1.00 0.00 C -ATOM 1266 CD1 TRP A 172 -20.212 23.996 45.869 1.00 0.00 C -ATOM 1267 CD2 TRP A 172 -20.134 22.170 44.689 1.00 0.00 C -ATOM 1268 NE1 TRP A 172 -19.646 24.304 44.647 1.00 0.00 N -ATOM 1269 CE2 TRP A 172 -19.592 23.243 43.944 1.00 0.00 C -ATOM 1270 CE3 TRP A 172 -20.199 20.884 44.174 1.00 0.00 C -ATOM 1271 CZ2 TRP A 172 -19.092 23.096 42.661 1.00 0.00 C -ATOM 1272 CZ3 TRP A 172 -19.700 20.728 42.875 1.00 0.00 C -ATOM 1273 CH2 TRP A 172 -19.164 21.797 42.144 1.00 0.00 C -ATOM 0 H TRP A 172 -23.283 23.084 47.946 1.00 0.00 H new -ATOM 0 HA TRP A 172 -22.807 21.494 45.856 1.00 0.00 H new -ATOM 0 HB2 TRP A 172 -21.064 22.352 47.894 1.00 0.00 H new -ATOM 0 HB3 TRP A 172 -20.680 21.032 47.157 1.00 0.00 H new -ATOM 0 HD1 TRP A 172 -20.354 24.605 46.557 1.00 0.00 H new -ATOM 0 HE1 TRP A 172 -19.375 25.083 44.402 1.00 0.00 H new -ATOM 0 HE3 TRP A 172 -20.551 20.173 44.659 1.00 0.00 H new -ATOM 0 HZ2 TRP A 172 -18.735 23.807 42.179 1.00 0.00 H new -ATOM 0 HZ3 TRP A 172 -19.725 19.885 42.483 1.00 0.00 H new -ATOM 0 HH2 TRP A 172 -18.845 21.638 41.285 1.00 0.00 H new -ATOM 1274 N GLY A 173 -23.670 20.293 48.564 1.00 0.00 N -ATOM 1275 CA GLY A 173 -24.036 19.064 49.276 1.00 0.00 C -ATOM 1276 C GLY A 173 -22.850 18.467 50.029 1.00 0.00 C -ATOM 1277 O GLY A 173 -21.946 19.208 50.431 1.00 0.00 O -ATOM 0 H GLY A 173 -23.924 21.022 48.942 1.00 0.00 H new -ATOM 0 HA2 GLY A 173 -24.753 19.254 49.901 1.00 0.00 H new -ATOM 0 HA3 GLY A 173 -24.377 18.413 48.643 1.00 0.00 H new -ATOM 1278 N SER A 174 -22.686 17.173 49.871 1.00 0.00 N -ATOM 1279 CA SER A 174 -21.626 16.457 50.588 1.00 0.00 C -ATOM 1280 C SER A 174 -20.326 16.376 49.797 1.00 0.00 C -ATOM 1281 O SER A 174 -19.444 15.587 50.154 1.00 0.00 O -ATOM 1282 CB SER A 174 -22.091 15.045 50.920 1.00 0.00 C -ATOM 1283 OG SER A 174 -22.331 14.354 49.700 1.00 0.00 O -ATOM 0 H SER A 174 -23.170 16.681 49.358 1.00 0.00 H new -ATOM 0 HA SER A 174 -21.447 16.961 51.397 1.00 0.00 H new -ATOM 0 HB2 SER A 174 -21.418 14.582 51.443 1.00 0.00 H new -ATOM 0 HB3 SER A 174 -22.898 15.073 51.457 1.00 0.00 H new -ATOM 0 HG SER A 174 -22.587 13.572 49.867 1.00 0.00 H new -ATOM 1284 N THR A 175 -20.362 16.958 48.611 1.00 0.00 N -ATOM 1285 CA THR A 175 -19.186 16.976 47.726 1.00 0.00 C -ATOM 1286 C THR A 175 -18.035 17.767 48.338 1.00 0.00 C -ATOM 1287 O THR A 175 -16.885 17.308 48.330 1.00 0.00 O -ATOM 1288 CB THR A 175 -19.561 17.575 46.372 1.00 0.00 C -ATOM 1289 OG1 THR A 175 -20.599 16.791 45.795 1.00 0.00 O -ATOM 1290 CG2 THR A 175 -18.377 17.634 45.407 1.00 0.00 C -ATOM 0 H THR A 175 -21.055 17.352 48.290 1.00 0.00 H new -ATOM 0 HA THR A 175 -18.891 16.060 47.608 1.00 0.00 H new -ATOM 0 HB THR A 175 -19.854 18.487 46.524 1.00 0.00 H new -ATOM 0 HG1 THR A 175 -20.813 17.114 45.050 1.00 0.00 H new -ATOM 0 HG21 THR A 175 -18.665 18.020 44.565 1.00 0.00 H new -ATOM 0 HG22 THR A 175 -17.674 18.182 45.790 1.00 0.00 H new -ATOM 0 HG23 THR A 175 -18.040 16.738 45.253 1.00 0.00 H new -ATOM 1291 N VAL A 176 -18.442 18.695 49.181 1.00 0.00 N -ATOM 1292 CA VAL A 176 -17.505 19.585 49.870 1.00 0.00 C -ATOM 1293 C VAL A 176 -17.271 19.175 51.321 1.00 0.00 C -ATOM 1294 O VAL A 176 -18.183 18.620 51.948 1.00 0.00 O -ATOM 1295 CB VAL A 176 -17.981 21.037 49.764 1.00 0.00 C -ATOM 1296 CG1 VAL A 176 -19.464 21.199 50.076 1.00 0.00 C -ATOM 1297 CG2 VAL A 176 -17.115 22.028 50.538 1.00 0.00 C -ATOM 0 H VAL A 176 -19.268 18.834 49.376 1.00 0.00 H new -ATOM 0 HA VAL A 176 -16.646 19.508 49.427 1.00 0.00 H new -ATOM 0 HB VAL A 176 -17.867 21.268 48.829 1.00 0.00 H new -ATOM 0 HG11 VAL A 176 -19.712 22.133 49.995 1.00 0.00 H new -ATOM 0 HG12 VAL A 176 -19.986 20.671 49.452 1.00 0.00 H new -ATOM 0 HG13 VAL A 176 -19.640 20.896 50.981 1.00 0.00 H new -ATOM 0 HG21 VAL A 176 -17.471 22.924 50.428 1.00 0.00 H new -ATOM 0 HG22 VAL A 176 -17.116 21.793 51.479 1.00 0.00 H new -ATOM 0 HG23 VAL A 176 -16.207 21.998 50.199 1.00 0.00 H new -ATOM 1298 N LYS A 177 -15.993 18.978 51.596 1.00 0.00 N -ATOM 1299 CA LYS A 177 -15.473 18.607 52.917 1.00 0.00 C -ATOM 1300 C LYS A 177 -15.038 19.845 53.695 1.00 0.00 C -ATOM 1301 O LYS A 177 -14.907 20.922 53.102 1.00 0.00 O -ATOM 1302 CB LYS A 177 -14.252 17.709 52.735 1.00 0.00 C -ATOM 1303 CG LYS A 177 -14.542 16.524 51.818 1.00 0.00 C -ATOM 1304 CD LYS A 177 -15.591 15.578 52.396 1.00 0.00 C -ATOM 1305 CE LYS A 177 -16.040 14.546 51.366 1.00 0.00 C -ATOM 1306 NZ LYS A 177 -16.636 15.234 50.212 1.00 0.00 N -ATOM 0 H LYS A 177 -15.376 19.058 51.002 1.00 0.00 H new -ATOM 0 HA LYS A 177 -16.175 18.150 53.406 1.00 0.00 H new -ATOM 0 HB2 LYS A 177 -13.521 18.230 52.367 1.00 0.00 H new -ATOM 0 HB3 LYS A 177 -13.960 17.383 53.601 1.00 0.00 H new -ATOM 0 HG2 LYS A 177 -14.846 16.852 50.957 1.00 0.00 H new -ATOM 0 HG3 LYS A 177 -13.721 16.033 51.660 1.00 0.00 H new -ATOM 0 HD2 LYS A 177 -15.227 15.125 53.173 1.00 0.00 H new -ATOM 0 HD3 LYS A 177 -16.358 16.089 52.699 1.00 0.00 H new -ATOM 0 HE2 LYS A 177 -15.284 14.010 51.080 1.00 0.00 H new -ATOM 0 HE3 LYS A 177 -16.685 13.939 51.762 1.00 0.00 H new -ATOM 0 HZ1 LYS A 177 -17.418 14.859 50.014 1.00 0.00 H new -ATOM 0 HZ2 LYS A 177 -16.761 16.093 50.410 1.00 0.00 H new -ATOM 0 HZ3 LYS A 177 -16.090 15.168 49.512 1.00 0.00 H new -ATOM 1307 N ASN A 178 -15.072 19.729 55.015 1.00 0.00 N -ATOM 1308 CA ASN A 178 -14.702 20.817 55.937 1.00 0.00 C -ATOM 1309 C ASN A 178 -13.307 21.390 55.681 1.00 0.00 C -ATOM 1310 O ASN A 178 -13.135 22.616 55.701 1.00 0.00 O -ATOM 1311 CB ASN A 178 -14.808 20.338 57.383 1.00 0.00 C -ATOM 1312 CG ASN A 178 -14.492 21.508 58.309 1.00 0.00 C -ATOM 1313 OD1 ASN A 178 -13.609 21.401 59.170 1.00 0.00 O -ATOM 1314 ND2 ASN A 178 -14.977 22.666 57.893 1.00 0.00 N -ATOM 0 H ASN A 178 -15.314 19.007 55.415 1.00 0.00 H new -ATOM 0 HA ASN A 178 -15.331 21.537 55.773 1.00 0.00 H new -ATOM 0 HB2 ASN A 178 -15.699 20.000 57.561 1.00 0.00 H new -ATOM 0 HB3 ASN A 178 -14.190 19.607 57.541 1.00 0.00 H new -ATOM 0 HD21 ASN A 178 -14.678 23.401 58.224 1.00 0.00 H new -ATOM 0 HD22 ASN A 178 -15.591 22.684 57.291 1.00 0.00 H new -ATOM 1315 N SER A 179 -12.540 20.574 54.978 1.00 0.00 N -ATOM 1316 CA SER A 179 -11.167 20.884 54.561 1.00 0.00 C -ATOM 1317 C SER A 179 -11.133 21.759 53.311 1.00 0.00 C -ATOM 1318 O SER A 179 -10.144 21.731 52.567 1.00 0.00 O -ATOM 1319 CB SER A 179 -10.436 19.584 54.245 1.00 0.00 C -ATOM 1320 OG SER A 179 -11.085 18.961 53.141 1.00 0.00 O -ATOM 0 H SER A 179 -12.805 19.798 54.718 1.00 0.00 H new -ATOM 0 HA SER A 179 -10.742 21.365 55.288 1.00 0.00 H new -ATOM 0 HB2 SER A 179 -9.506 19.762 54.033 1.00 0.00 H new -ATOM 0 HB3 SER A 179 -10.444 18.996 55.017 1.00 0.00 H new -ATOM 0 HG SER A 179 -10.536 18.862 52.513 1.00 0.00 H new -ATOM 1321 N MET A 180 -12.318 22.207 52.929 1.00 0.00 N -ATOM 1322 CA MET A 180 -12.475 23.077 51.755 1.00 0.00 C -ATOM 1323 C MET A 180 -13.059 24.448 52.090 1.00 0.00 C -ATOM 1324 O MET A 180 -13.528 24.660 53.215 1.00 0.00 O -ATOM 1325 CB MET A 180 -13.366 22.412 50.707 1.00 0.00 C -ATOM 1326 CG MET A 180 -12.834 21.056 50.249 1.00 0.00 C -ATOM 1327 SD MET A 180 -13.867 20.201 49.039 1.00 0.00 S -ATOM 1328 CE MET A 180 -12.923 18.674 48.881 1.00 0.00 C -ATOM 0 H MET A 180 -13.054 22.022 53.334 1.00 0.00 H new -ATOM 0 HA MET A 180 -11.579 23.212 51.408 1.00 0.00 H new -ATOM 0 HB2 MET A 180 -14.257 22.298 51.072 1.00 0.00 H new -ATOM 0 HB3 MET A 180 -13.447 22.999 49.939 1.00 0.00 H new -ATOM 0 HG2 MET A 180 -11.951 21.182 49.869 1.00 0.00 H new -ATOM 0 HG3 MET A 180 -12.730 20.485 51.026 1.00 0.00 H new -ATOM 0 HE1 MET A 180 -12.716 18.516 47.947 1.00 0.00 H new -ATOM 0 HE2 MET A 180 -12.098 18.749 49.386 1.00 0.00 H new -ATOM 0 HE3 MET A 180 -13.446 17.933 49.225 1.00 0.00 H new -ATOM 1329 N VAL A 181 -12.736 25.405 51.232 1.00 0.00 N -ATOM 1330 CA VAL A 181 -13.268 26.775 51.309 1.00 0.00 C -ATOM 1331 C VAL A 181 -14.093 27.086 50.063 1.00 0.00 C -ATOM 1332 O VAL A 181 -13.805 26.522 49.001 1.00 0.00 O -ATOM 1333 CB VAL A 181 -12.119 27.786 51.384 1.00 0.00 C -ATOM 1334 CG1 VAL A 181 -12.614 29.218 51.584 1.00 0.00 C -ATOM 1335 CG2 VAL A 181 -11.093 27.421 52.450 1.00 0.00 C -ATOM 0 H VAL A 181 -12.194 25.283 50.576 1.00 0.00 H new -ATOM 0 HA VAL A 181 -13.821 26.840 52.103 1.00 0.00 H new -ATOM 0 HB VAL A 181 -11.677 27.744 50.522 1.00 0.00 H new -ATOM 0 HG11 VAL A 181 -11.855 29.820 51.625 1.00 0.00 H new -ATOM 0 HG12 VAL A 181 -13.186 29.470 50.842 1.00 0.00 H new -ATOM 0 HG13 VAL A 181 -13.116 29.274 52.412 1.00 0.00 H new -ATOM 0 HG21 VAL A 181 -10.387 28.086 52.461 1.00 0.00 H new -ATOM 0 HG22 VAL A 181 -11.524 27.393 53.318 1.00 0.00 H new -ATOM 0 HG23 VAL A 181 -10.714 26.551 52.250 1.00 0.00 H new -ATOM 1336 N CYS A 182 -15.283 27.623 50.274 1.00 0.00 N -ATOM 1337 CA CYS A 182 -16.116 28.036 49.141 1.00 0.00 C -ATOM 1338 C CYS A 182 -16.202 29.554 49.027 1.00 0.00 C -ATOM 1339 O CYS A 182 -16.042 30.238 50.044 1.00 0.00 O -ATOM 1340 CB CYS A 182 -17.521 27.461 49.260 1.00 0.00 C -ATOM 1341 SG CYS A 182 -17.603 25.680 49.529 1.00 0.00 S -ATOM 0 H CYS A 182 -15.629 27.758 51.050 1.00 0.00 H new -ATOM 0 HA CYS A 182 -15.692 27.689 48.340 1.00 0.00 H new -ATOM 0 HB2 CYS A 182 -17.976 27.905 49.993 1.00 0.00 H new -ATOM 0 HB3 CYS A 182 -18.012 27.674 48.451 1.00 0.00 H new -ATOM 1342 N ALA A 183 -15.972 30.009 47.807 1.00 0.00 N -ATOM 1343 CA ALA A 183 -16.038 31.438 47.483 1.00 0.00 C -ATOM 1344 C ALA A 183 -16.749 31.739 46.166 1.00 0.00 C -ATOM 1345 O ALA A 183 -16.548 31.036 45.167 1.00 0.00 O -ATOM 1346 CB ALA A 183 -14.641 32.053 47.472 1.00 0.00 C -ATOM 0 H ALA A 183 -15.773 29.505 47.139 1.00 0.00 H new -ATOM 0 HA ALA A 183 -16.572 31.842 48.184 1.00 0.00 H new -ATOM 0 HB1 ALA A 183 -14.704 32.997 47.256 1.00 0.00 H new -ATOM 0 HB2 ALA A 183 -14.234 31.948 48.346 1.00 0.00 H new -ATOM 0 HB3 ALA A 183 -14.095 31.606 46.806 1.00 0.00 H new -ATOM 1347 N GLY A 184 -17.661 32.698 46.239 1.00 0.00 N -ATOM 1348 CA GLY A 184 -18.428 33.162 45.073 1.00 0.00 C -ATOM 1349 C GLY A 184 -19.789 32.482 44.942 1.00 0.00 C -ATOM 1350 O GLY A 184 -20.593 32.517 45.883 1.00 0.00 O -ATOM 0 H GLY A 184 -17.859 33.106 46.970 1.00 0.00 H new -ATOM 0 HA2 GLY A 184 -18.557 34.121 45.138 1.00 0.00 H new -ATOM 0 HA3 GLY A 184 -17.912 32.999 44.268 1.00 0.00 H new -ATOM 1351 N GLY A 185 -20.115 32.128 43.711 1.00 0.00 N -ATOM 1352 CA GLY A 185 -21.363 31.420 43.398 1.00 0.00 C -ATOM 1353 C GLY A 185 -22.471 32.352 42.920 1.00 0.00 C -ATOM 1354 O GLY A 185 -23.654 31.995 43.007 1.00 0.00 O -ATOM 0 H GLY A 185 -19.622 32.288 43.025 1.00 0.00 H new -ATOM 0 HA2 GLY A 185 -21.189 30.755 42.714 1.00 0.00 H new -ATOM 0 HA3 GLY A 185 -21.666 30.943 44.187 1.00 0.00 H new -ATOM 1355 N ASP A 186 -22.095 33.613 42.752 1.00 0.00 N -ATOM 1356 CA ASP A 186 -23.022 34.658 42.284 1.00 0.00 C -ATOM 1357 C ASP A 186 -23.513 34.430 40.856 1.00 0.00 C -ATOM 1358 O ASP A 186 -24.315 35.216 40.338 1.00 0.00 O -ATOM 1359 CB ASP A 186 -22.418 36.060 42.420 1.00 0.00 C -ATOM 1360 CG ASP A 186 -21.202 36.261 41.511 1.00 0.00 C -ATOM 1361 OD1 ASP A 186 -20.694 37.388 41.452 1.00 0.00 O -ATOM 1362 OD2 ASP A 186 -20.615 35.278 41.042 1.00 0.00 O -ATOM 0 H ASP A 186 -21.297 33.895 42.904 1.00 0.00 H new -ATOM 0 HA ASP A 186 -23.795 34.596 42.866 1.00 0.00 H new -ATOM 0 HB2 ASP A 186 -23.093 36.723 42.205 1.00 0.00 H new -ATOM 0 HB3 ASP A 186 -22.158 36.209 43.342 1.00 0.00 H new -ATOM 1363 N GLY A 187 -22.781 33.573 40.173 1.00 0.00 N -ATOM 1364 CA GLY A 187 -23.098 33.207 38.788 1.00 0.00 C -ATOM 1365 C GLY A 187 -22.420 34.121 37.774 1.00 0.00 C -ATOM 1366 O GLY A 187 -22.666 33.997 36.567 1.00 0.00 O -ATOM 0 H GLY A 187 -22.084 33.181 40.490 1.00 0.00 H new -ATOM 0 HA2 GLY A 187 -22.823 32.291 38.628 1.00 0.00 H new -ATOM 0 HA3 GLY A 187 -24.059 33.242 38.659 1.00 0.00 H new -ATOM 1367 N VAL A 188 -21.808 35.171 38.293 1.00 0.00 N -ATOM 1368 CA VAL A 188 -21.107 36.134 37.432 1.00 0.00 C -ATOM 1369 C VAL A 188 -19.592 35.969 37.487 1.00 0.00 C -ATOM 1370 O VAL A 188 -18.954 35.699 36.461 1.00 0.00 O -ATOM 1371 CB VAL A 188 -21.482 37.562 37.823 1.00 0.00 C -ATOM 1372 CG1 VAL A 188 -20.667 38.606 37.060 1.00 0.00 C -ATOM 1373 CG2 VAL A 188 -22.983 37.811 37.692 1.00 0.00 C -ATOM 0 H VAL A 188 -21.781 35.352 39.133 1.00 0.00 H new -ATOM 0 HA VAL A 188 -21.388 35.956 36.521 1.00 0.00 H new -ATOM 0 HB VAL A 188 -21.254 37.661 38.761 1.00 0.00 H new -ATOM 0 HG11 VAL A 188 -20.937 39.495 37.339 1.00 0.00 H new -ATOM 0 HG12 VAL A 188 -19.724 38.481 37.248 1.00 0.00 H new -ATOM 0 HG13 VAL A 188 -20.822 38.505 36.108 1.00 0.00 H new -ATOM 0 HG21 VAL A 188 -23.183 38.725 37.948 1.00 0.00 H new -ATOM 0 HG22 VAL A 188 -23.256 37.666 36.773 1.00 0.00 H new -ATOM 0 HG23 VAL A 188 -23.464 37.201 38.272 1.00 0.00 H new -ATOM 1374 N ARG A 188A -19.127 35.782 38.709 1.00 0.00 N -ATOM 1375 CA ARG A 188A -17.697 35.653 39.001 1.00 0.00 C -ATOM 1376 C ARG A 188A -17.326 34.281 39.553 1.00 0.00 C -ATOM 1377 O ARG A 188A -17.993 33.786 40.471 1.00 0.00 O -ATOM 1378 CB ARG A 188A -17.294 36.715 40.018 1.00 0.00 C -ATOM 1379 CG ARG A 188A -17.497 38.129 39.484 1.00 0.00 C -ATOM 1380 CD ARG A 188A -17.141 39.183 40.528 1.00 0.00 C -ATOM 1381 NE ARG A 188A -18.101 39.137 41.639 1.00 0.00 N -ATOM 1382 CZ ARG A 188A -18.520 40.232 42.254 1.00 0.00 C -ATOM 1383 NH1 ARG A 188A -19.413 40.116 43.224 1.00 0.00 N -ATOM 1384 NH2 ARG A 188A -17.758 41.315 42.212 1.00 0.00 N -ATOM 0 H ARG A 188A -19.631 35.725 39.404 1.00 0.00 H new -ATOM 0 HA ARG A 188A -17.224 35.769 38.162 1.00 0.00 H new -ATOM 0 HB2 ARG A 188A -17.815 36.599 40.828 1.00 0.00 H new -ATOM 0 HB3 ARG A 188A -16.363 36.593 40.259 1.00 0.00 H new -ATOM 0 HG2 ARG A 188A -16.950 38.258 38.694 1.00 0.00 H new -ATOM 0 HG3 ARG A 188A -18.421 38.243 39.211 1.00 0.00 H new -ATOM 0 HD2 ARG A 188A -16.243 39.029 40.861 1.00 0.00 H new -ATOM 0 HD3 ARG A 188A -17.146 40.064 40.123 1.00 0.00 H new -ATOM 0 HE ARG A 188A -18.401 38.374 41.898 1.00 0.00 H new -ATOM 0 HH11 ARG A 188A -19.710 39.340 43.444 1.00 0.00 H new -ATOM 0 HH12 ARG A 188A -19.696 40.817 43.634 1.00 0.00 H new -ATOM 0 HH21 ARG A 188A -17.008 41.297 41.791 1.00 0.00 H new -ATOM 0 HH22 ARG A 188A -18.013 42.036 42.605 1.00 0.00 H new -ATOM 1385 N SER A 189 -16.204 33.765 39.069 1.00 0.00 N -ATOM 1386 CA SER A 189 -15.667 32.479 39.535 1.00 0.00 C -ATOM 1387 C SER A 189 -14.255 32.200 39.034 1.00 0.00 C -ATOM 1388 O SER A 189 -13.799 32.852 38.087 1.00 0.00 O -ATOM 1389 CB SER A 189 -16.539 31.330 39.035 1.00 0.00 C -ATOM 1390 OG SER A 189 -16.363 31.196 37.628 1.00 0.00 O -ATOM 0 H SER A 189 -15.728 34.145 38.462 1.00 0.00 H new -ATOM 0 HA SER A 189 -15.657 32.539 40.503 1.00 0.00 H new -ATOM 0 HB2 SER A 189 -16.296 30.505 39.484 1.00 0.00 H new -ATOM 0 HB3 SER A 189 -17.471 31.502 39.242 1.00 0.00 H new -ATOM 0 HG SER A 189 -15.755 30.637 37.473 1.00 0.00 H new -ATOM 1391 N GLY A 190 -13.882 30.966 39.316 1.00 0.00 N -ATOM 1392 CA GLY A 190 -12.648 30.346 38.829 1.00 0.00 C -ATOM 1393 C GLY A 190 -12.992 29.379 37.702 1.00 0.00 C -ATOM 1394 O GLY A 190 -14.180 29.102 37.496 1.00 0.00 O -ATOM 0 H GLY A 190 -14.350 30.443 39.812 1.00 0.00 H new -ATOM 0 HA2 GLY A 190 -12.034 31.026 38.511 1.00 0.00 H new -ATOM 0 HA3 GLY A 190 -12.202 29.875 39.550 1.00 0.00 H new -ATOM 1395 N CYS A 191 -12.034 29.175 36.816 1.00 0.00 N -ATOM 1396 CA CYS A 191 -12.243 28.329 35.635 1.00 0.00 C -ATOM 1397 C CYS A 191 -10.970 27.571 35.261 1.00 0.00 C -ATOM 1398 O CYS A 191 -10.039 27.548 36.078 1.00 0.00 O -ATOM 1399 CB CYS A 191 -12.684 29.247 34.494 1.00 0.00 C -ATOM 1400 SG CYS A 191 -13.863 28.568 33.306 1.00 0.00 S -ATOM 0 H CYS A 191 -11.247 29.516 36.873 1.00 0.00 H new -ATOM 0 HA CYS A 191 -12.920 27.659 35.818 1.00 0.00 H new -ATOM 0 HB2 CYS A 191 -13.074 30.046 34.883 1.00 0.00 H new -ATOM 0 HB3 CYS A 191 -11.892 29.526 34.008 1.00 0.00 H new -ATOM 1401 N GLN A 192 -11.130 26.644 34.322 1.00 0.00 N -ATOM 1402 CA GLN A 192 -10.012 25.856 33.784 1.00 0.00 C -ATOM 1403 C GLN A 192 -8.750 26.675 33.523 1.00 0.00 C -ATOM 1404 O GLN A 192 -8.804 27.692 32.822 1.00 0.00 O -ATOM 1405 CB GLN A 192 -10.397 25.091 32.518 1.00 0.00 C -ATOM 1406 CG GLN A 192 -11.297 23.884 32.784 1.00 0.00 C -ATOM 1407 CD GLN A 192 -12.677 24.332 33.254 1.00 0.00 C -ATOM 1408 OE1 GLN A 192 -13.237 25.276 32.683 1.00 0.00 O -ATOM 1409 NE2 GLN A 192 -13.328 23.419 33.958 1.00 0.00 N -ATOM 0 H GLN A 192 -11.892 26.450 33.974 1.00 0.00 H new -ATOM 0 HA GLN A 192 -9.805 25.221 34.487 1.00 0.00 H new -ATOM 0 HB2 GLN A 192 -10.850 25.695 31.909 1.00 0.00 H new -ATOM 0 HB3 GLN A 192 -9.590 24.791 32.072 1.00 0.00 H new -ATOM 0 HG2 GLN A 192 -11.382 23.354 31.976 1.00 0.00 H new -ATOM 0 HG3 GLN A 192 -10.891 23.314 33.456 1.00 0.00 H new -ATOM 0 HE21 GLN A 192 -12.896 22.780 34.338 1.00 0.00 H new -ATOM 0 HE22 GLN A 192 -14.183 23.465 34.035 1.00 0.00 H new -ATOM 1410 N GLY A 193 -7.783 26.436 34.385 1.00 0.00 N -ATOM 1411 CA GLY A 193 -6.474 27.089 34.302 1.00 0.00 C -ATOM 1412 C GLY A 193 -6.078 27.771 35.606 1.00 0.00 C -ATOM 1413 O GLY A 193 -4.928 28.208 35.746 1.00 0.00 O -ATOM 0 H GLY A 193 -7.859 25.888 35.043 1.00 0.00 H new -ATOM 0 HA2 GLY A 193 -5.802 26.430 34.068 1.00 0.00 H new -ATOM 0 HA3 GLY A 193 -6.488 27.746 33.588 1.00 0.00 H new -ATOM 1414 N ASP A 194 -7.101 28.152 36.356 1.00 0.00 N -ATOM 1415 CA ASP A 194 -6.895 28.821 37.648 1.00 0.00 C -ATOM 1416 C ASP A 194 -6.380 27.891 38.741 1.00 0.00 C -ATOM 1417 O ASP A 194 -6.062 28.378 39.835 1.00 0.00 O -ATOM 1418 CB ASP A 194 -8.175 29.500 38.130 1.00 0.00 C -ATOM 1419 CG ASP A 194 -8.533 30.633 37.174 1.00 0.00 C -ATOM 1420 OD1 ASP A 194 -7.627 31.352 36.737 1.00 0.00 O -ATOM 1421 OD2 ASP A 194 -9.689 30.723 36.748 1.00 0.00 O -ATOM 0 H ASP A 194 -7.926 28.036 36.141 1.00 0.00 H new -ATOM 0 HA ASP A 194 -6.208 29.486 37.484 1.00 0.00 H new -ATOM 0 HB2 ASP A 194 -8.899 28.856 38.171 1.00 0.00 H new -ATOM 0 HB3 ASP A 194 -8.052 29.847 39.028 1.00 0.00 H new -ATOM 1422 N SER A 195 -6.651 26.604 38.533 1.00 0.00 N -ATOM 1423 CA SER A 195 -6.289 25.523 39.474 1.00 0.00 C -ATOM 1424 C SER A 195 -4.940 25.680 40.163 1.00 0.00 C -ATOM 1425 O SER A 195 -3.922 25.926 39.513 1.00 0.00 O -ATOM 1426 CB SER A 195 -6.335 24.137 38.837 1.00 0.00 C -ATOM 1427 OG SER A 195 -7.669 23.561 38.722 1.00 0.00 O -ATOM 0 H SER A 195 -7.058 26.322 37.830 1.00 0.00 H new -ATOM 0 HA SER A 195 -6.978 25.606 40.152 1.00 0.00 H new -ATOM 0 HB2 SER A 195 -5.941 24.188 37.952 1.00 0.00 H new -ATOM 0 HB3 SER A 195 -5.781 23.536 39.359 1.00 0.00 H new -ATOM 1428 N GLY A 196 -4.936 25.352 41.434 1.00 0.00 N -ATOM 1429 CA GLY A 196 -3.712 25.365 42.233 1.00 0.00 C -ATOM 1430 C GLY A 196 -3.349 26.759 42.719 1.00 0.00 C -ATOM 1431 O GLY A 196 -2.303 26.925 43.360 1.00 0.00 O -ATOM 0 H GLY A 196 -5.639 25.114 41.868 1.00 0.00 H new -ATOM 0 HA2 GLY A 196 -3.822 24.778 42.997 1.00 0.00 H new -ATOM 0 HA3 GLY A 196 -2.981 25.009 41.705 1.00 0.00 H new -ATOM 1432 N GLY A 197 -3.951 27.719 42.040 1.00 0.00 N -ATOM 1433 CA GLY A 197 -3.742 29.138 42.337 1.00 0.00 C -ATOM 1434 C GLY A 197 -4.634 29.659 43.459 1.00 0.00 C -ATOM 1435 O GLY A 197 -5.291 28.872 44.152 1.00 0.00 O -ATOM 0 H GLY A 197 -4.495 27.573 41.390 1.00 0.00 H new -ATOM 0 HA2 GLY A 197 -2.813 29.277 42.580 1.00 0.00 H new -ATOM 0 HA3 GLY A 197 -3.906 29.657 41.534 1.00 0.00 H new -ATOM 1436 N PRO A 198 -4.295 30.867 43.856 1.00 0.00 N -ATOM 1437 CA PRO A 198 -4.460 31.300 45.258 1.00 0.00 C -ATOM 1438 C PRO A 198 -5.687 32.177 45.497 1.00 0.00 C -ATOM 1439 O PRO A 198 -6.256 32.711 44.535 1.00 0.00 O -ATOM 1440 CB PRO A 198 -3.198 32.083 45.596 1.00 0.00 C -ATOM 1441 CG PRO A 198 -2.723 32.625 44.262 1.00 0.00 C -ATOM 1442 CD PRO A 198 -3.140 31.566 43.253 1.00 0.00 C -ATOM 0 HA PRO A 198 -4.594 30.520 45.818 1.00 0.00 H new -ATOM 0 HB2 PRO A 198 -3.384 32.799 46.223 1.00 0.00 H new -ATOM 0 HB3 PRO A 198 -2.528 31.514 46.006 1.00 0.00 H new -ATOM 0 HG2 PRO A 198 -3.131 33.483 44.063 1.00 0.00 H new -ATOM 0 HG3 PRO A 198 -1.762 32.760 44.257 1.00 0.00 H new -ATOM 0 HD2 PRO A 198 -3.382 31.970 42.405 1.00 0.00 H new -ATOM 0 HD3 PRO A 198 -2.413 30.948 43.076 1.00 0.00 H new -ATOM 1443 N LEU A 199 -6.299 31.894 46.637 1.00 0.00 N -ATOM 1444 CA LEU A 199 -7.437 32.667 47.151 1.00 0.00 C -ATOM 1445 C LEU A 199 -6.999 33.583 48.291 1.00 0.00 C -ATOM 1446 O LEU A 199 -6.600 33.090 49.356 1.00 0.00 O -ATOM 1447 CB LEU A 199 -8.544 31.744 47.654 1.00 0.00 C -ATOM 1448 CG LEU A 199 -9.767 32.520 48.143 1.00 0.00 C -ATOM 1449 CD1 LEU A 199 -10.504 33.210 46.996 1.00 0.00 C -ATOM 1450 CD2 LEU A 199 -10.709 31.642 48.961 1.00 0.00 C -ATOM 0 H LEU A 199 -6.067 31.240 47.146 1.00 0.00 H new -ATOM 0 HA LEU A 199 -7.777 33.203 46.418 1.00 0.00 H new -ATOM 0 HB2 LEU A 199 -8.809 31.142 46.941 1.00 0.00 H new -ATOM 0 HB3 LEU A 199 -8.201 31.195 48.377 1.00 0.00 H new -ATOM 0 HG LEU A 199 -9.437 33.216 48.732 1.00 0.00 H new -ATOM 0 HD11 LEU A 199 -11.271 33.690 47.346 1.00 0.00 H new -ATOM 0 HD12 LEU A 199 -9.906 33.834 46.556 1.00 0.00 H new -ATOM 0 HD13 LEU A 199 -10.804 32.545 46.357 1.00 0.00 H new -ATOM 0 HD21 LEU A 199 -11.470 32.168 49.253 1.00 0.00 H new -ATOM 0 HD22 LEU A 199 -11.018 30.902 48.415 1.00 0.00 H new -ATOM 0 HD23 LEU A 199 -10.239 31.297 49.736 1.00 0.00 H new -ATOM 1451 N HIS A 200 -6.676 34.796 47.878 1.00 0.00 N -ATOM 1452 CA HIS A 200 -6.192 35.858 48.767 1.00 0.00 C -ATOM 1453 C HIS A 200 -7.309 36.438 49.625 1.00 0.00 C -ATOM 1454 O HIS A 200 -8.054 37.300 49.147 1.00 0.00 O -ATOM 1455 CB HIS A 200 -5.633 37.006 47.932 1.00 0.00 C -ATOM 1456 CG HIS A 200 -4.619 36.524 46.886 1.00 0.00 C -ATOM 1457 ND1 HIS A 200 -3.319 36.246 47.201 1.00 0.00 N -ATOM 1458 CD2 HIS A 200 -4.789 36.321 45.569 1.00 0.00 C -ATOM 1459 CE1 HIS A 200 -2.685 35.859 46.054 1.00 0.00 C -ATOM 1460 NE2 HIS A 200 -3.602 35.907 45.041 1.00 0.00 N -ATOM 0 H HIS A 200 -6.731 35.038 47.055 1.00 0.00 H new -ATOM 0 HA HIS A 200 -5.517 35.461 49.339 1.00 0.00 H new -ATOM 0 HB2 HIS A 200 -6.362 37.464 47.486 1.00 0.00 H new -ATOM 0 HB3 HIS A 200 -5.208 37.652 48.517 1.00 0.00 H new -ATOM 0 HD2 HIS A 200 -5.581 36.442 45.098 1.00 0.00 H new -ATOM 0 HE1 HIS A 200 -1.793 35.609 45.977 1.00 0.00 H new -ATOM 1461 N CYS A 201 -7.188 36.237 50.922 1.00 0.00 N -ATOM 1462 CA CYS A 201 -8.180 36.763 51.868 1.00 0.00 C -ATOM 1463 C CYS A 201 -7.609 37.810 52.825 1.00 0.00 C -ATOM 1464 O CYS A 201 -6.513 37.639 53.376 1.00 0.00 O -ATOM 1465 CB CYS A 201 -8.815 35.618 52.645 1.00 0.00 C -ATOM 1466 SG CYS A 201 -9.670 34.369 51.655 1.00 0.00 S -ATOM 0 H CYS A 201 -6.543 35.800 51.285 1.00 0.00 H new -ATOM 0 HA CYS A 201 -8.856 37.218 51.342 1.00 0.00 H new -ATOM 0 HB2 CYS A 201 -8.122 35.177 53.162 1.00 0.00 H new -ATOM 0 HB3 CYS A 201 -9.447 35.992 53.279 1.00 0.00 H new -ATOM 1467 N LEU A 202 -8.376 38.877 52.991 1.00 0.00 N -ATOM 1468 CA LEU A 202 -7.975 40.044 53.790 1.00 0.00 C -ATOM 1469 C LEU A 202 -8.280 39.863 55.276 1.00 0.00 C -ATOM 1470 O LEU A 202 -9.455 39.775 55.655 1.00 0.00 O -ATOM 1471 CB LEU A 202 -8.685 41.291 53.250 1.00 0.00 C -ATOM 1472 CG LEU A 202 -8.063 42.621 53.695 1.00 0.00 C -ATOM 1473 CD1 LEU A 202 -8.541 43.154 55.046 1.00 0.00 C -ATOM 1474 CD2 LEU A 202 -6.549 42.680 53.510 1.00 0.00 C -ATOM 0 H LEU A 202 -9.158 38.952 52.640 1.00 0.00 H new -ATOM 0 HA LEU A 202 -7.014 40.146 53.711 1.00 0.00 H new -ATOM 0 HB2 LEU A 202 -8.684 41.255 52.281 1.00 0.00 H new -ATOM 0 HB3 LEU A 202 -9.612 41.270 53.534 1.00 0.00 H new -ATOM 0 HG LEU A 202 -8.428 43.261 53.065 1.00 0.00 H new -ATOM 0 HD11 LEU A 202 -8.094 43.993 55.239 1.00 0.00 H new -ATOM 0 HD12 LEU A 202 -9.500 43.298 55.016 1.00 0.00 H new -ATOM 0 HD13 LEU A 202 -8.332 42.510 55.740 1.00 0.00 H new -ATOM 0 HD21 LEU A 202 -6.220 43.542 53.809 1.00 0.00 H new -ATOM 0 HD22 LEU A 202 -6.131 41.977 54.031 1.00 0.00 H new -ATOM 0 HD23 LEU A 202 -6.332 42.559 52.572 1.00 0.00 H new -ATOM 1475 N VAL A 203 -7.249 39.438 55.988 1.00 0.00 N -ATOM 1476 CA VAL A 203 -7.295 39.281 57.449 1.00 0.00 C -ATOM 1477 C VAL A 203 -6.252 40.169 58.130 1.00 0.00 C -ATOM 1478 O VAL A 203 -5.056 40.021 57.848 1.00 0.00 O -ATOM 1479 CB VAL A 203 -7.062 37.812 57.817 1.00 0.00 C -ATOM 1480 CG1 VAL A 203 -7.144 37.554 59.322 1.00 0.00 C -ATOM 1481 CG2 VAL A 203 -8.004 36.880 57.058 1.00 0.00 C -ATOM 0 H VAL A 203 -6.491 39.228 55.641 1.00 0.00 H new -ATOM 0 HA VAL A 203 -8.171 39.556 57.761 1.00 0.00 H new -ATOM 0 HB VAL A 203 -6.153 37.613 57.544 1.00 0.00 H new -ATOM 0 HG11 VAL A 203 -6.990 36.613 59.498 1.00 0.00 H new -ATOM 0 HG12 VAL A 203 -6.471 38.083 59.778 1.00 0.00 H new -ATOM 0 HG13 VAL A 203 -8.024 37.803 59.646 1.00 0.00 H new -ATOM 0 HG21 VAL A 203 -7.828 35.962 57.316 1.00 0.00 H new -ATOM 0 HG22 VAL A 203 -8.923 37.105 57.271 1.00 0.00 H new -ATOM 0 HG23 VAL A 203 -7.860 36.981 56.104 1.00 0.00 H new -ATOM 1482 N ASN A 204 -6.697 40.854 59.182 1.00 0.00 N -ATOM 1483 CA ASN A 204 -5.897 41.790 59.991 1.00 0.00 C -ATOM 1484 C ASN A 204 -5.081 42.774 59.159 1.00 0.00 C -ATOM 1485 O ASN A 204 -3.854 42.834 59.311 1.00 0.00 O -ATOM 1486 CB ASN A 204 -4.991 41.061 60.984 1.00 0.00 C -ATOM 1487 CG ASN A 204 -5.842 40.362 62.041 1.00 0.00 C -ATOM 1488 OD1 ASN A 204 -5.579 39.206 62.394 1.00 0.00 O -ATOM 1489 ND2 ASN A 204 -6.869 41.067 62.489 1.00 0.00 N -ATOM 0 H ASN A 204 -7.508 40.786 59.460 1.00 0.00 H new -ATOM 0 HA ASN A 204 -6.548 42.310 60.487 1.00 0.00 H new -ATOM 0 HB2 ASN A 204 -4.442 40.412 60.517 1.00 0.00 H new -ATOM 0 HB3 ASN A 204 -4.387 41.691 61.407 1.00 0.00 H new -ATOM 0 HD21 ASN A 204 -7.407 40.724 63.065 1.00 0.00 H new -ATOM 0 HD22 ASN A 204 -6.998 41.868 62.204 1.00 0.00 H new -ATOM 1490 N GLY A 205 -5.709 43.174 58.067 1.00 0.00 N -ATOM 1491 CA GLY A 205 -5.157 44.163 57.133 1.00 0.00 C -ATOM 1492 C GLY A 205 -4.110 43.563 56.201 1.00 0.00 C -ATOM 1493 O GLY A 205 -3.296 44.295 55.624 1.00 0.00 O -ATOM 0 H GLY A 205 -6.483 42.878 57.836 1.00 0.00 H new -ATOM 0 HA2 GLY A 205 -5.877 44.542 56.605 1.00 0.00 H new -ATOM 0 HA3 GLY A 205 -4.760 44.892 57.635 1.00 0.00 H new -ATOM 1494 N GLN A 206 -3.997 42.248 56.279 1.00 0.00 N -ATOM 1495 CA GLN A 206 -3.004 41.513 55.485 1.00 0.00 C -ATOM 1496 C GLN A 206 -3.621 40.412 54.623 1.00 0.00 C -ATOM 1497 O GLN A 206 -4.599 39.779 55.035 1.00 0.00 O -ATOM 1498 CB GLN A 206 -1.994 40.898 56.453 1.00 0.00 C -ATOM 1499 CG GLN A 206 -0.800 40.249 55.757 1.00 0.00 C -ATOM 1500 CD GLN A 206 0.038 39.528 56.807 1.00 0.00 C -ATOM 1501 OE1 GLN A 206 1.268 39.667 56.837 1.00 0.00 O -ATOM 1502 NE2 GLN A 206 -0.638 38.666 57.549 1.00 0.00 N -ATOM 0 H GLN A 206 -4.484 41.753 56.786 1.00 0.00 H new -ATOM 0 HA GLN A 206 -2.584 42.137 54.873 1.00 0.00 H new -ATOM 0 HB2 GLN A 206 -1.673 41.587 57.055 1.00 0.00 H new -ATOM 0 HB3 GLN A 206 -2.443 40.232 56.998 1.00 0.00 H new -ATOM 0 HG2 GLN A 206 -1.103 39.624 55.080 1.00 0.00 H new -ATOM 0 HG3 GLN A 206 -0.267 40.921 55.304 1.00 0.00 H new -ATOM 0 HE21 GLN A 206 -1.494 38.618 57.481 1.00 0.00 H new -ATOM 0 HE22 GLN A 206 -0.221 38.153 58.100 1.00 0.00 H new -ATOM 1503 N TYR A 207 -3.199 40.371 53.368 1.00 0.00 N -ATOM 1504 CA TYR A 207 -3.616 39.319 52.431 1.00 0.00 C -ATOM 1505 C TYR A 207 -2.841 38.017 52.613 1.00 0.00 C -ATOM 1506 O TYR A 207 -1.609 38.042 52.734 1.00 0.00 O -ATOM 1507 CB TYR A 207 -3.484 39.776 50.979 1.00 0.00 C -ATOM 1508 CG TYR A 207 -4.634 40.703 50.560 1.00 0.00 C -ATOM 1509 CD1 TYR A 207 -5.899 40.174 50.359 1.00 0.00 C -ATOM 1510 CD2 TYR A 207 -4.407 42.055 50.358 1.00 0.00 C -ATOM 1511 CE1 TYR A 207 -6.956 41.001 49.967 1.00 0.00 C -ATOM 1512 CE2 TYR A 207 -5.459 42.892 49.965 1.00 0.00 C -ATOM 1513 CZ TYR A 207 -6.733 42.361 49.772 1.00 0.00 C -ATOM 1514 OH TYR A 207 -7.789 43.196 49.474 1.00 0.00 O -ATOM 0 H TYR A 207 -2.662 40.950 53.028 1.00 0.00 H new -ATOM 0 HA TYR A 207 -4.548 39.147 52.636 1.00 0.00 H new -ATOM 0 HB2 TYR A 207 -2.639 40.237 50.862 1.00 0.00 H new -ATOM 0 HB3 TYR A 207 -3.467 39.000 50.397 1.00 0.00 H new -ATOM 0 HD1 TYR A 207 -6.046 39.264 50.485 1.00 0.00 H new -ATOM 0 HD2 TYR A 207 -3.555 42.407 50.483 1.00 0.00 H new -ATOM 0 HE1 TYR A 207 -7.805 40.644 49.837 1.00 0.00 H new -ATOM 0 HE2 TYR A 207 -5.308 43.800 49.833 1.00 0.00 H new -ATOM 0 HH TYR A 207 -7.508 43.983 49.385 1.00 0.00 H new -ATOM 1515 N ALA A 208 -3.591 36.997 52.992 1.00 0.00 N -ATOM 1516 CA ALA A 208 -3.049 35.640 53.147 1.00 0.00 C -ATOM 1517 C ALA A 208 -3.725 34.632 52.219 1.00 0.00 C -ATOM 1518 O ALA A 208 -4.833 34.884 51.731 1.00 0.00 O -ATOM 1519 CB ALA A 208 -3.162 35.177 54.597 1.00 0.00 C -ATOM 0 H ALA A 208 -4.430 37.063 53.169 1.00 0.00 H new -ATOM 0 HA ALA A 208 -2.113 35.682 52.896 1.00 0.00 H new -ATOM 0 HB1 ALA A 208 -2.800 34.281 54.680 1.00 0.00 H new -ATOM 0 HB2 ALA A 208 -2.664 35.781 55.170 1.00 0.00 H new -ATOM 0 HB3 ALA A 208 -4.094 35.175 54.864 1.00 0.00 H new -ATOM 1520 N VAL A 209 -2.936 33.669 51.776 1.00 0.00 N -ATOM 1521 CA VAL A 209 -3.412 32.638 50.844 1.00 0.00 C -ATOM 1522 C VAL A 209 -4.153 31.509 51.555 1.00 0.00 C -ATOM 1523 O VAL A 209 -3.523 30.674 52.216 1.00 0.00 O -ATOM 1524 CB VAL A 209 -2.243 32.075 50.037 1.00 0.00 C -ATOM 1525 CG1 VAL A 209 -2.687 30.980 49.068 1.00 0.00 C -ATOM 1526 CG2 VAL A 209 -1.478 33.181 49.313 1.00 0.00 C -ATOM 0 H VAL A 209 -2.110 33.587 52.001 1.00 0.00 H new -ATOM 0 HA VAL A 209 -4.044 33.064 50.244 1.00 0.00 H new -ATOM 0 HB VAL A 209 -1.636 31.663 50.672 1.00 0.00 H new -ATOM 0 HG11 VAL A 209 -1.918 30.651 48.577 1.00 0.00 H new -ATOM 0 HG12 VAL A 209 -3.089 30.251 49.566 1.00 0.00 H new -ATOM 0 HG13 VAL A 209 -3.336 31.343 48.445 1.00 0.00 H new -ATOM 0 HG21 VAL A 209 -0.744 32.792 48.811 1.00 0.00 H new -ATOM 0 HG22 VAL A 209 -2.076 33.644 48.705 1.00 0.00 H new -ATOM 0 HG23 VAL A 209 -1.127 33.811 49.962 1.00 0.00 H new -ATOM 1527 N HIS A 210 -5.445 31.735 51.715 1.00 0.00 N -ATOM 1528 CA HIS A 210 -6.330 30.784 52.405 1.00 0.00 C -ATOM 1529 C HIS A 210 -6.802 29.614 51.545 1.00 0.00 C -ATOM 1530 O HIS A 210 -7.131 28.547 52.081 1.00 0.00 O -ATOM 1531 CB HIS A 210 -7.547 31.499 52.989 1.00 0.00 C -ATOM 1532 CG HIS A 210 -7.220 32.216 54.308 1.00 0.00 C -ATOM 1533 ND1 HIS A 210 -7.571 31.687 55.519 1.00 0.00 N -ATOM 1534 CD2 HIS A 210 -6.607 33.392 54.525 1.00 0.00 C -ATOM 1535 CE1 HIS A 210 -7.157 32.552 56.493 1.00 0.00 C -ATOM 1536 NE2 HIS A 210 -6.555 33.610 55.872 1.00 0.00 N -ATOM 0 H HIS A 210 -5.843 32.442 51.430 1.00 0.00 H new -ATOM 0 HA HIS A 210 -5.783 30.406 53.111 1.00 0.00 H new -ATOM 0 HB2 HIS A 210 -7.881 32.144 52.346 1.00 0.00 H new -ATOM 0 HB3 HIS A 210 -8.257 30.855 53.140 1.00 0.00 H new -ATOM 0 HD2 HIS A 210 -6.274 33.961 53.869 1.00 0.00 H new -ATOM 0 HE1 HIS A 210 -7.265 32.441 57.410 1.00 0.00 H new -ATOM 1537 N GLY A 211 -6.720 29.780 50.233 1.00 0.00 N -ATOM 1538 CA GLY A 211 -7.253 28.752 49.323 1.00 0.00 C -ATOM 1539 C GLY A 211 -6.386 28.407 48.113 1.00 0.00 C -ATOM 1540 O GLY A 211 -5.500 29.183 47.734 1.00 0.00 O -ATOM 0 H GLY A 211 -6.369 30.463 49.847 1.00 0.00 H new -ATOM 0 HA2 GLY A 211 -7.401 27.940 49.833 1.00 0.00 H new -ATOM 0 HA3 GLY A 211 -8.119 29.048 49.003 1.00 0.00 H new -ATOM 1541 N VAL A 212 -6.486 27.134 47.739 1.00 0.00 N -ATOM 1542 CA VAL A 212 -5.841 26.535 46.557 1.00 0.00 C -ATOM 1543 C VAL A 212 -6.881 25.963 45.593 1.00 0.00 C -ATOM 1544 O VAL A 212 -7.574 25.007 45.964 1.00 0.00 O -ATOM 1545 CB VAL A 212 -4.893 25.413 46.990 1.00 0.00 C -ATOM 1546 CG1 VAL A 212 -4.279 24.675 45.803 1.00 0.00 C -ATOM 1547 CG2 VAL A 212 -3.818 25.895 47.960 1.00 0.00 C -ATOM 0 H VAL A 212 -6.952 26.565 48.184 1.00 0.00 H new -ATOM 0 HA VAL A 212 -5.343 27.234 46.104 1.00 0.00 H new -ATOM 0 HB VAL A 212 -5.444 24.775 47.470 1.00 0.00 H new -ATOM 0 HG11 VAL A 212 -3.689 23.977 46.126 1.00 0.00 H new -ATOM 0 HG12 VAL A 212 -4.984 24.279 45.268 1.00 0.00 H new -ATOM 0 HG13 VAL A 212 -3.773 25.300 45.260 1.00 0.00 H new -ATOM 0 HG21 VAL A 212 -3.245 25.151 48.204 1.00 0.00 H new -ATOM 0 HG22 VAL A 212 -3.286 26.587 47.536 1.00 0.00 H new -ATOM 0 HG23 VAL A 212 -4.238 26.254 48.757 1.00 0.00 H new -ATOM 1548 N THR A 213 -7.177 26.756 44.561 1.00 0.00 N -ATOM 1549 CA THR A 213 -8.192 26.452 43.530 1.00 0.00 C -ATOM 1550 C THR A 213 -8.234 24.983 43.122 1.00 0.00 C -ATOM 1551 O THR A 213 -7.202 24.415 42.744 1.00 0.00 O -ATOM 1552 CB THR A 213 -7.993 27.295 42.273 1.00 0.00 C -ATOM 1553 OG1 THR A 213 -7.794 28.664 42.602 1.00 0.00 O -ATOM 1554 CG2 THR A 213 -9.155 27.154 41.291 1.00 0.00 C -ATOM 0 H THR A 213 -6.784 27.510 44.432 1.00 0.00 H new -ATOM 0 HA THR A 213 -9.037 26.672 43.952 1.00 0.00 H new -ATOM 0 HB THR A 213 -7.196 26.957 41.836 1.00 0.00 H new -ATOM 0 HG1 THR A 213 -8.278 28.868 43.257 1.00 0.00 H new -ATOM 0 HG21 THR A 213 -8.988 27.704 40.510 1.00 0.00 H new -ATOM 0 HG22 THR A 213 -9.239 26.226 41.020 1.00 0.00 H new -ATOM 0 HG23 THR A 213 -9.977 27.442 41.718 1.00 0.00 H new -ATOM 1555 N SER A 214 -9.288 24.330 43.566 1.00 0.00 N -ATOM 1556 CA SER A 214 -9.451 22.904 43.287 1.00 0.00 C -ATOM 1557 C SER A 214 -10.379 22.606 42.112 1.00 0.00 C -ATOM 1558 O SER A 214 -9.925 22.064 41.097 1.00 0.00 O -ATOM 1559 CB SER A 214 -9.926 22.170 44.535 1.00 0.00 C -ATOM 1560 OG SER A 214 -9.912 20.776 44.267 1.00 0.00 O -ATOM 0 H SER A 214 -9.921 24.684 44.028 1.00 0.00 H new -ATOM 0 HA SER A 214 -8.574 22.580 43.027 1.00 0.00 H new -ATOM 0 HB2 SER A 214 -9.349 22.375 45.287 1.00 0.00 H new -ATOM 0 HB3 SER A 214 -10.820 22.458 44.776 1.00 0.00 H new -ATOM 0 HG SER A 214 -9.140 20.543 44.033 1.00 0.00 H new -ATOM 1561 N PHE A 215 -11.672 22.837 42.314 1.00 0.00 N -ATOM 1562 CA PHE A 215 -12.677 22.533 41.278 1.00 0.00 C -ATOM 1563 C PHE A 215 -13.874 23.481 41.194 1.00 0.00 C -ATOM 1564 O PHE A 215 -13.972 24.445 41.966 1.00 0.00 O -ATOM 1565 CB PHE A 215 -13.158 21.077 41.361 1.00 0.00 C -ATOM 1566 CG PHE A 215 -13.870 20.728 42.682 1.00 0.00 C -ATOM 1567 CD1 PHE A 215 -13.140 20.258 43.761 1.00 0.00 C -ATOM 1568 CD2 PHE A 215 -15.250 20.818 42.775 1.00 0.00 C -ATOM 1569 CE1 PHE A 215 -13.781 19.931 44.961 1.00 0.00 C -ATOM 1570 CE2 PHE A 215 -15.900 20.493 43.971 1.00 0.00 C -ATOM 1571 CZ PHE A 215 -15.164 20.054 45.070 1.00 0.00 C -ATOM 0 H PHE A 215 -11.995 23.168 43.039 1.00 0.00 H new -ATOM 0 HA PHE A 215 -12.189 22.677 40.452 1.00 0.00 H new -ATOM 0 HB2 PHE A 215 -13.762 20.903 40.623 1.00 0.00 H new -ATOM 0 HB3 PHE A 215 -12.396 20.487 41.249 1.00 0.00 H new -ATOM 0 HD1 PHE A 215 -12.218 20.159 43.688 1.00 0.00 H new -ATOM 0 HD2 PHE A 215 -15.746 21.096 42.039 1.00 0.00 H new -ATOM 0 HE1 PHE A 215 -13.283 19.631 45.687 1.00 0.00 H new -ATOM 0 HE2 PHE A 215 -16.825 20.570 44.033 1.00 0.00 H new -ATOM 0 HZ PHE A 215 -15.592 19.845 45.869 1.00 0.00 H new -ATOM 1572 N VAL A 216 -14.553 23.353 40.059 1.00 0.00 N -ATOM 1573 CA VAL A 216 -15.833 24.009 39.746 1.00 0.00 C -ATOM 1574 C VAL A 216 -16.885 22.989 39.316 1.00 0.00 C -ATOM 1575 O VAL A 216 -16.586 21.792 39.217 1.00 0.00 O -ATOM 1576 CB VAL A 216 -15.668 25.055 38.642 1.00 0.00 C -ATOM 1577 CG1 VAL A 216 -14.934 26.305 39.121 1.00 0.00 C -ATOM 1578 CG2 VAL A 216 -15.067 24.480 37.361 1.00 0.00 C -ATOM 0 H VAL A 216 -14.271 22.858 39.415 1.00 0.00 H new -ATOM 0 HA VAL A 216 -16.129 24.450 40.558 1.00 0.00 H new -ATOM 0 HB VAL A 216 -16.567 25.338 38.411 1.00 0.00 H new -ATOM 0 HG11 VAL A 216 -14.855 26.935 38.388 1.00 0.00 H new -ATOM 0 HG12 VAL A 216 -15.431 26.714 39.846 1.00 0.00 H new -ATOM 0 HG13 VAL A 216 -14.049 26.061 39.434 1.00 0.00 H new -ATOM 0 HG21 VAL A 216 -14.985 25.183 36.698 1.00 0.00 H new -ATOM 0 HG22 VAL A 216 -14.190 24.112 37.552 1.00 0.00 H new -ATOM 0 HG23 VAL A 216 -15.644 23.779 37.019 1.00 0.00 H new -ATOM 1579 N SER A 217 -18.072 23.482 39.004 1.00 0.00 N -ATOM 1580 CA SER A 217 -19.162 22.613 38.554 1.00 0.00 C -ATOM 1581 C SER A 217 -18.997 22.147 37.114 1.00 0.00 C -ATOM 1582 O SER A 217 -18.401 22.869 36.305 1.00 0.00 O -ATOM 1583 CB SER A 217 -20.510 23.311 38.680 1.00 0.00 C -ATOM 1584 OG SER A 217 -21.483 22.497 38.034 1.00 0.00 O -ATOM 0 H SER A 217 -18.273 24.317 39.044 1.00 0.00 H new -ATOM 0 HA SER A 217 -19.128 21.836 39.134 1.00 0.00 H new -ATOM 0 HB2 SER A 217 -20.740 23.440 39.613 1.00 0.00 H new -ATOM 0 HB3 SER A 217 -20.477 24.190 38.272 1.00 0.00 H new -ATOM 0 HG SER A 217 -22.237 22.862 38.092 1.00 0.00 H new -ATOM 1585 N ARG A 217A -19.150 20.847 36.961 1.00 0.00 N -ATOM 1586 CA ARG A 217A -19.144 20.189 35.649 1.00 0.00 C -ATOM 1587 C ARG A 217A -20.059 20.876 34.638 1.00 0.00 C -ATOM 1588 O ARG A 217A -19.718 20.954 33.452 1.00 0.00 O -ATOM 1589 CB ARG A 217A -19.561 18.731 35.799 1.00 0.00 C -ATOM 1590 CG ARG A 217A -18.456 17.855 36.384 1.00 0.00 C -ATOM 1591 CD ARG A 217A -18.974 16.461 36.734 1.00 0.00 C -ATOM 1592 NE ARG A 217A -19.810 15.942 35.642 1.00 0.00 N -ATOM 1593 CZ ARG A 217A -21.068 15.561 35.822 1.00 0.00 C -ATOM 1594 NH1 ARG A 217A -21.782 15.130 34.795 1.00 0.00 N -ATOM 1595 NH2 ARG A 217A -21.540 15.420 37.052 1.00 0.00 N -ATOM 0 H ARG A 217A -19.263 20.305 37.619 1.00 0.00 H new -ATOM 0 HA ARG A 217A -18.238 20.249 35.308 1.00 0.00 H new -ATOM 0 HB2 ARG A 217A -20.344 18.680 36.369 1.00 0.00 H new -ATOM 0 HB3 ARG A 217A -19.819 18.382 34.931 1.00 0.00 H new -ATOM 0 HG2 ARG A 217A -17.729 17.781 35.747 1.00 0.00 H new -ATOM 0 HG3 ARG A 217A -18.094 18.276 37.179 1.00 0.00 H new -ATOM 0 HD2 ARG A 217A -18.228 15.862 36.892 1.00 0.00 H new -ATOM 0 HD3 ARG A 217A -19.489 16.497 37.556 1.00 0.00 H new -ATOM 0 HE ARG A 217A -19.470 15.883 34.854 1.00 0.00 H new -ATOM 0 HH11 ARG A 217A -21.431 15.097 34.011 1.00 0.00 H new -ATOM 0 HH12 ARG A 217A -22.597 14.883 34.912 1.00 0.00 H new -ATOM 0 HH21 ARG A 217A -21.032 15.575 37.728 1.00 0.00 H new -ATOM 0 HH22 ARG A 217A -22.355 15.173 37.174 1.00 0.00 H new -ATOM 1596 N LEU A 218 -21.080 21.536 35.166 1.00 0.00 N -ATOM 1597 CA LEU A 218 -22.049 22.288 34.356 1.00 0.00 C -ATOM 1598 C LEU A 218 -21.442 23.565 33.789 1.00 0.00 C -ATOM 1599 O LEU A 218 -21.952 24.124 32.810 1.00 0.00 O -ATOM 1600 CB LEU A 218 -23.260 22.697 35.191 1.00 0.00 C -ATOM 1601 CG LEU A 218 -24.101 21.514 35.656 1.00 0.00 C -ATOM 1602 CD1 LEU A 218 -25.254 21.979 36.543 1.00 0.00 C -ATOM 1603 CD2 LEU A 218 -24.602 20.679 34.479 1.00 0.00 C -ATOM 0 H LEU A 218 -21.237 21.565 36.011 1.00 0.00 H new -ATOM 0 HA LEU A 218 -22.312 21.696 33.634 1.00 0.00 H new -ATOM 0 HB2 LEU A 218 -22.957 23.195 35.967 1.00 0.00 H new -ATOM 0 HB3 LEU A 218 -23.817 23.296 34.670 1.00 0.00 H new -ATOM 0 HG LEU A 218 -23.529 20.939 36.189 1.00 0.00 H new -ATOM 0 HD11 LEU A 218 -25.774 21.211 36.826 1.00 0.00 H new -ATOM 0 HD12 LEU A 218 -24.899 22.434 37.323 1.00 0.00 H new -ATOM 0 HD13 LEU A 218 -25.821 22.587 36.044 1.00 0.00 H new -ATOM 0 HD21 LEU A 218 -25.132 19.937 34.811 1.00 0.00 H new -ATOM 0 HD22 LEU A 218 -25.148 21.232 33.899 1.00 0.00 H new -ATOM 0 HD23 LEU A 218 -23.844 20.337 33.979 1.00 0.00 H new -ATOM 1604 N GLY A 219 -20.315 23.938 34.365 1.00 0.00 N -ATOM 1605 CA GLY A 219 -19.635 25.181 33.986 1.00 0.00 C -ATOM 1606 C GLY A 219 -18.971 25.878 35.170 1.00 0.00 C -ATOM 1607 O GLY A 219 -19.245 25.538 36.328 1.00 0.00 O -ATOM 0 H GLY A 219 -19.918 23.489 34.982 1.00 0.00 H new -ATOM 0 HA2 GLY A 219 -18.964 24.985 33.314 1.00 0.00 H new -ATOM 0 HA3 GLY A 219 -20.276 25.784 33.579 1.00 0.00 H new -ATOM 1608 N CYS A 220 -18.288 26.959 34.853 1.00 0.00 N -ATOM 1609 CA CYS A 220 -17.486 27.709 35.824 1.00 0.00 C -ATOM 1610 C CYS A 220 -18.290 28.653 36.709 1.00 0.00 C -ATOM 1611 O CYS A 220 -18.278 28.523 37.939 1.00 0.00 O -ATOM 1612 CB CYS A 220 -16.382 28.462 35.089 1.00 0.00 C -ATOM 1613 SG CYS A 220 -15.121 27.385 34.380 1.00 0.00 S -ATOM 0 H CYS A 220 -18.271 27.290 34.060 1.00 0.00 H new -ATOM 0 HA CYS A 220 -17.106 27.058 36.434 1.00 0.00 H new -ATOM 0 HB2 CYS A 220 -16.779 28.992 34.380 1.00 0.00 H new -ATOM 0 HB3 CYS A 220 -15.959 29.082 35.704 1.00 0.00 H new -ATOM 1614 N ASN A 221 -19.015 29.545 36.070 1.00 0.00 N -ATOM 1615 CA ASN A 221 -19.808 30.538 36.799 1.00 0.00 C -ATOM 1616 C ASN A 221 -21.286 30.171 36.928 1.00 0.00 C -ATOM 1617 O ASN A 221 -22.086 30.385 36.009 1.00 0.00 O -ATOM 1618 CB ASN A 221 -19.582 31.952 36.260 1.00 0.00 C -ATOM 1619 CG ASN A 221 -19.951 32.039 34.781 1.00 0.00 C -ATOM 1620 OD1 ASN A 221 -19.361 31.340 33.945 1.00 0.00 O -ATOM 1621 ND2 ASN A 221 -21.118 32.622 34.567 1.00 0.00 N -ATOM 0 H ASN A 221 -19.069 29.601 35.214 1.00 0.00 H new -ATOM 0 HA ASN A 221 -19.477 30.531 37.711 1.00 0.00 H new -ATOM 0 HB2 ASN A 221 -20.115 32.584 36.767 1.00 0.00 H new -ATOM 0 HB3 ASN A 221 -18.653 32.203 36.380 1.00 0.00 H new -ATOM 0 HD21 ASN A 221 -21.514 32.527 33.810 1.00 0.00 H new -ATOM 0 HD22 ASN A 221 -21.481 33.097 35.185 1.00 0.00 H new -ATOM 1622 N VAL A 221A -21.502 29.243 37.842 1.00 0.00 N -ATOM 1623 CA VAL A 221A -22.849 28.724 38.123 1.00 0.00 C -ATOM 1624 C VAL A 221A -23.379 29.122 39.500 1.00 0.00 C -ATOM 1625 O VAL A 221A -22.602 29.156 40.463 1.00 0.00 O -ATOM 1626 CB VAL A 221A -22.883 27.203 37.951 1.00 0.00 C -ATOM 1627 CG1 VAL A 221A -24.223 26.594 38.358 1.00 0.00 C -ATOM 1628 CG2 VAL A 221A -22.490 26.777 36.538 1.00 0.00 C -ATOM 0 H VAL A 221A -20.881 28.891 38.321 1.00 0.00 H new -ATOM 0 HA VAL A 221A -23.442 29.136 37.475 1.00 0.00 H new -ATOM 0 HB VAL A 221A -22.216 26.851 38.561 1.00 0.00 H new -ATOM 0 HG11 VAL A 221A -24.194 25.633 38.231 1.00 0.00 H new -ATOM 0 HG12 VAL A 221A -24.398 26.791 39.291 1.00 0.00 H new -ATOM 0 HG13 VAL A 221A -24.930 26.971 37.810 1.00 0.00 H new -ATOM 0 HG21 VAL A 221A -22.524 25.810 36.470 1.00 0.00 H new -ATOM 0 HG22 VAL A 221A -23.107 27.167 35.899 1.00 0.00 H new -ATOM 0 HG23 VAL A 221A -21.590 27.083 36.346 1.00 0.00 H new -ATOM 1629 N THR A 222 -24.493 29.839 39.441 1.00 0.00 N -ATOM 1630 CA THR A 222 -25.244 30.295 40.617 1.00 0.00 C -ATOM 1631 C THR A 222 -25.478 29.162 41.616 1.00 0.00 C -ATOM 1632 O THR A 222 -25.818 28.047 41.201 1.00 0.00 O -ATOM 1633 CB THR A 222 -26.581 30.875 40.164 1.00 0.00 C -ATOM 1634 OG1 THR A 222 -26.372 31.717 39.035 1.00 0.00 O -ATOM 1635 CG2 THR A 222 -27.287 31.659 41.269 1.00 0.00 C -ATOM 0 H THR A 222 -24.848 30.084 38.697 1.00 0.00 H new -ATOM 0 HA THR A 222 -24.720 30.976 41.067 1.00 0.00 H new -ATOM 0 HB THR A 222 -27.157 30.130 39.931 1.00 0.00 H new -ATOM 0 HG1 THR A 222 -27.107 32.036 38.783 1.00 0.00 H new -ATOM 0 HG21 THR A 222 -28.128 32.006 40.933 1.00 0.00 H new -ATOM 0 HG22 THR A 222 -27.457 31.073 42.023 1.00 0.00 H new -ATOM 0 HG23 THR A 222 -26.724 32.396 41.553 1.00 0.00 H new -ATOM 1636 N ARG A 223 -24.897 29.369 42.790 1.00 0.00 N -ATOM 1637 CA ARG A 223 -24.900 28.425 43.924 1.00 0.00 C -ATOM 1638 C ARG A 223 -23.943 27.257 43.767 1.00 0.00 C -ATOM 1639 O ARG A 223 -24.206 26.168 44.292 1.00 0.00 O -ATOM 1640 CB ARG A 223 -26.277 27.936 44.356 1.00 0.00 C -ATOM 1641 CG ARG A 223 -27.021 29.022 45.114 1.00 0.00 C -ATOM 1642 CD ARG A 223 -28.455 28.621 45.429 1.00 0.00 C -ATOM 1643 NE ARG A 223 -29.259 29.844 45.414 1.00 0.00 N -ATOM 1644 CZ ARG A 223 -29.881 30.249 44.318 1.00 0.00 C -ATOM 1645 NH1 ARG A 223 -30.536 31.398 44.337 1.00 0.00 N -ATOM 1646 NH2 ARG A 223 -30.199 29.351 43.395 1.00 0.00 N -ATOM 0 H ARG A 223 -24.468 30.094 42.965 1.00 0.00 H new -ATOM 0 HA ARG A 223 -24.567 28.979 44.647 1.00 0.00 H new -ATOM 0 HB2 ARG A 223 -26.790 27.670 43.577 1.00 0.00 H new -ATOM 0 HB3 ARG A 223 -26.185 27.150 44.916 1.00 0.00 H new -ATOM 0 HG2 ARG A 223 -26.552 29.217 45.940 1.00 0.00 H new -ATOM 0 HG3 ARG A 223 -27.022 29.838 44.589 1.00 0.00 H new -ATOM 0 HD2 ARG A 223 -28.785 27.986 44.774 1.00 0.00 H new -ATOM 0 HD3 ARG A 223 -28.507 28.188 46.295 1.00 0.00 H new -ATOM 0 HE ARG A 223 -29.329 30.310 46.133 1.00 0.00 H new -ATOM 0 HH11 ARG A 223 -30.554 31.871 45.055 1.00 0.00 H new -ATOM 0 HH12 ARG A 223 -30.944 31.672 43.631 1.00 0.00 H new -ATOM 0 HH21 ARG A 223 -30.001 28.523 43.515 1.00 0.00 H new -ATOM 0 HH22 ARG A 223 -30.603 29.597 42.677 1.00 0.00 H new -ATOM 1647 N LYS A 224 -23.084 27.404 42.781 1.00 0.00 N -ATOM 1648 CA LYS A 224 -21.953 26.478 42.658 1.00 0.00 C -ATOM 1649 C LYS A 224 -20.602 27.181 42.777 1.00 0.00 C -ATOM 1650 O LYS A 224 -19.892 27.288 41.770 1.00 0.00 O -ATOM 1651 CB LYS A 224 -22.026 25.701 41.345 1.00 0.00 C -ATOM 1652 CG LYS A 224 -23.179 24.701 41.346 1.00 0.00 C -ATOM 1653 CD LYS A 224 -22.955 23.584 42.364 1.00 0.00 C -ATOM 1654 CE LYS A 224 -24.202 22.728 42.561 1.00 0.00 C -ATOM 1655 NZ LYS A 224 -25.267 23.541 43.171 1.00 0.00 N -ATOM 0 H LYS A 224 -23.126 28.016 42.179 1.00 0.00 H new -ATOM 0 HA LYS A 224 -22.023 25.858 43.401 1.00 0.00 H new -ATOM 0 HB2 LYS A 224 -22.135 26.321 40.607 1.00 0.00 H new -ATOM 0 HB3 LYS A 224 -21.190 25.231 41.199 1.00 0.00 H new -ATOM 0 HG2 LYS A 224 -24.008 25.162 41.548 1.00 0.00 H new -ATOM 0 HG3 LYS A 224 -23.276 24.318 40.460 1.00 0.00 H new -ATOM 0 HD2 LYS A 224 -22.222 23.022 42.069 1.00 0.00 H new -ATOM 0 HD3 LYS A 224 -22.692 23.971 43.214 1.00 0.00 H new -ATOM 0 HE2 LYS A 224 -24.501 22.374 41.709 1.00 0.00 H new -ATOM 0 HE3 LYS A 224 -23.998 21.968 43.128 1.00 0.00 H new -ATOM 0 HZ1 LYS A 224 -25.494 23.192 43.958 1.00 0.00 H new -ATOM 0 HZ2 LYS A 224 -24.975 24.373 43.289 1.00 0.00 H new -ATOM 0 HZ3 LYS A 224 -25.978 23.550 42.635 1.00 0.00 H new -ATOM 1656 N PRO A 225 -20.231 27.608 43.989 1.00 0.00 N -ATOM 1657 CA PRO A 225 -19.018 28.417 44.223 1.00 0.00 C -ATOM 1658 C PRO A 225 -17.720 27.642 44.020 1.00 0.00 C -ATOM 1659 O PRO A 225 -17.738 26.411 43.896 1.00 0.00 O -ATOM 1660 CB PRO A 225 -19.108 28.887 45.672 1.00 0.00 C -ATOM 1661 CG PRO A 225 -19.983 27.855 46.353 1.00 0.00 C -ATOM 1662 CD PRO A 225 -20.969 27.453 45.266 1.00 0.00 C -ATOM 0 HA PRO A 225 -18.989 29.145 43.583 1.00 0.00 H new -ATOM 0 HB2 PRO A 225 -18.231 28.933 46.083 1.00 0.00 H new -ATOM 0 HB3 PRO A 225 -19.496 29.774 45.732 1.00 0.00 H new -ATOM 0 HG2 PRO A 225 -19.465 27.096 46.664 1.00 0.00 H new -ATOM 0 HG3 PRO A 225 -20.436 28.225 47.127 1.00 0.00 H new -ATOM 0 HD2 PRO A 225 -21.270 26.539 45.387 1.00 0.00 H new -ATOM 0 HD3 PRO A 225 -21.759 28.016 45.284 1.00 0.00 H new -ATOM 1663 N THR A 226 -16.703 28.396 43.647 1.00 0.00 N -ATOM 1664 CA THR A 226 -15.370 27.830 43.430 1.00 0.00 C -ATOM 1665 C THR A 226 -14.821 27.236 44.725 1.00 0.00 C -ATOM 1666 O THR A 226 -15.121 27.766 45.803 1.00 0.00 O -ATOM 1667 CB THR A 226 -14.427 28.905 42.890 1.00 0.00 C -ATOM 1668 OG1 THR A 226 -15.031 29.544 41.768 1.00 0.00 O -ATOM 1669 CG2 THR A 226 -13.070 28.336 42.476 1.00 0.00 C -ATOM 0 H THR A 226 -16.757 29.244 43.511 1.00 0.00 H new -ATOM 0 HA THR A 226 -15.437 27.117 42.776 1.00 0.00 H new -ATOM 0 HB THR A 226 -14.272 29.542 43.605 1.00 0.00 H new -ATOM 0 HG1 THR A 226 -15.171 30.353 41.947 1.00 0.00 H new -ATOM 0 HG21 THR A 226 -12.507 29.052 42.141 1.00 0.00 H new -ATOM 0 HG22 THR A 226 -12.644 27.923 43.243 1.00 0.00 H new -ATOM 0 HG23 THR A 226 -13.196 27.672 41.780 1.00 0.00 H new -ATOM 1670 N VAL A 227 -14.520 25.953 44.632 1.00 0.00 N -ATOM 1671 CA VAL A 227 -14.021 25.202 45.789 1.00 0.00 C -ATOM 1672 C VAL A 227 -12.497 25.130 45.854 1.00 0.00 C -ATOM 1673 O VAL A 227 -11.842 24.956 44.818 1.00 0.00 O -ATOM 1674 CB VAL A 227 -14.626 23.801 45.814 1.00 0.00 C -ATOM 1675 CG1 VAL A 227 -14.194 23.028 47.056 1.00 0.00 C -ATOM 1676 CG2 VAL A 227 -16.147 23.853 45.711 1.00 0.00 C -ATOM 0 H VAL A 227 -14.595 25.491 43.911 1.00 0.00 H new -ATOM 0 HA VAL A 227 -14.303 25.691 46.577 1.00 0.00 H new -ATOM 0 HB VAL A 227 -14.288 23.328 45.038 1.00 0.00 H new -ATOM 0 HG11 VAL A 227 -14.594 22.144 47.043 1.00 0.00 H new -ATOM 0 HG12 VAL A 227 -13.228 22.945 47.066 1.00 0.00 H new -ATOM 0 HG13 VAL A 227 -14.486 23.502 47.850 1.00 0.00 H new -ATOM 0 HG21 VAL A 227 -16.504 22.951 45.729 1.00 0.00 H new -ATOM 0 HG22 VAL A 227 -16.505 24.357 46.458 1.00 0.00 H new -ATOM 0 HG23 VAL A 227 -16.401 24.284 44.880 1.00 0.00 H new -ATOM 1677 N PHE A 228 -12.006 25.663 46.966 1.00 0.00 N -ATOM 1678 CA PHE A 228 -10.579 25.770 47.296 1.00 0.00 C -ATOM 1679 C PHE A 228 -10.156 24.770 48.371 1.00 0.00 C -ATOM 1680 O PHE A 228 -10.978 24.345 49.191 1.00 0.00 O -ATOM 1681 CB PHE A 228 -10.284 27.176 47.827 1.00 0.00 C -ATOM 1682 CG PHE A 228 -10.702 28.289 46.851 1.00 0.00 C -ATOM 1683 CD1 PHE A 228 -9.832 28.710 45.861 1.00 0.00 C -ATOM 1684 CD2 PHE A 228 -11.937 28.902 46.987 1.00 0.00 C -ATOM 1685 CE1 PHE A 228 -10.211 29.724 44.973 1.00 0.00 C -ATOM 1686 CE2 PHE A 228 -12.323 29.913 46.102 1.00 0.00 C -ATOM 1687 CZ PHE A 228 -11.461 30.324 45.090 1.00 0.00 C -ATOM 0 H PHE A 228 -12.514 25.988 47.579 1.00 0.00 H new -ATOM 0 HA PHE A 228 -10.084 25.582 46.483 1.00 0.00 H new -ATOM 0 HB2 PHE A 228 -10.747 27.301 48.670 1.00 0.00 H new -ATOM 0 HB3 PHE A 228 -9.335 27.254 48.011 1.00 0.00 H new -ATOM 0 HD1 PHE A 228 -8.992 28.318 45.785 1.00 0.00 H new -ATOM 0 HD2 PHE A 228 -12.512 28.640 47.670 1.00 0.00 H new -ATOM 0 HE1 PHE A 228 -9.626 29.997 44.304 1.00 0.00 H new -ATOM 0 HE2 PHE A 228 -13.158 30.312 46.190 1.00 0.00 H new -ATOM 0 HZ PHE A 228 -11.718 30.993 44.498 1.00 0.00 H new -ATOM 1688 N THR A 229 -8.883 24.415 48.346 1.00 0.00 N -ATOM 1689 CA THR A 229 -8.266 23.551 49.361 1.00 0.00 C -ATOM 1690 C THR A 229 -7.776 24.401 50.531 1.00 0.00 C -ATOM 1691 O THR A 229 -7.123 25.423 50.281 1.00 0.00 O -ATOM 1692 CB THR A 229 -7.087 22.799 48.738 1.00 0.00 C -ATOM 1693 OG1 THR A 229 -7.532 22.064 47.601 1.00 0.00 O -ATOM 1694 CG2 THR A 229 -6.406 21.849 49.720 1.00 0.00 C -ATOM 0 H THR A 229 -8.337 24.669 47.732 1.00 0.00 H new -ATOM 0 HA THR A 229 -8.921 22.913 49.685 1.00 0.00 H new -ATOM 0 HB THR A 229 -6.432 23.465 48.478 1.00 0.00 H new -ATOM 0 HG1 THR A 229 -6.879 21.670 47.249 1.00 0.00 H new -ATOM 0 HG21 THR A 229 -5.669 21.399 49.277 1.00 0.00 H new -ATOM 0 HG22 THR A 229 -6.069 22.353 50.477 1.00 0.00 H new -ATOM 0 HG23 THR A 229 -7.047 21.190 50.030 1.00 0.00 H new -ATOM 1695 N ARG A 230 -8.495 24.254 51.641 1.00 0.00 N -ATOM 1696 CA ARG A 230 -8.268 25.051 52.862 1.00 0.00 C -ATOM 1697 C ARG A 230 -6.864 24.904 53.445 1.00 0.00 C -ATOM 1698 O ARG A 230 -6.626 23.985 54.237 1.00 0.00 O -ATOM 1699 CB ARG A 230 -9.276 24.678 53.945 1.00 0.00 C -ATOM 1700 CG ARG A 230 -9.415 25.786 54.986 1.00 0.00 C -ATOM 1701 CD ARG A 230 -10.323 25.399 56.149 1.00 0.00 C -ATOM 1702 NE ARG A 230 -9.541 24.737 57.201 1.00 0.00 N -ATOM 1703 CZ ARG A 230 -9.959 23.697 57.910 1.00 0.00 C -ATOM 1704 NH1 ARG A 230 -9.191 23.230 58.883 1.00 0.00 N -ATOM 1705 NH2 ARG A 230 -11.119 23.105 57.639 1.00 0.00 N -ATOM 0 H ARG A 230 -9.136 23.685 51.714 1.00 0.00 H new -ATOM 0 HA ARG A 230 -8.378 25.974 52.585 1.00 0.00 H new -ATOM 0 HB2 ARG A 230 -10.139 24.504 53.539 1.00 0.00 H new -ATOM 0 HB3 ARG A 230 -8.997 23.857 54.380 1.00 0.00 H new -ATOM 0 HG2 ARG A 230 -8.537 26.013 55.329 1.00 0.00 H new -ATOM 0 HG3 ARG A 230 -9.767 26.583 54.559 1.00 0.00 H new -ATOM 0 HD2 ARG A 230 -10.756 26.189 56.507 1.00 0.00 H new -ATOM 0 HD3 ARG A 230 -11.025 24.807 55.837 1.00 0.00 H new -ATOM 0 HE ARG A 230 -8.756 25.046 57.369 1.00 0.00 H new -ATOM 0 HH11 ARG A 230 -8.433 23.601 59.048 1.00 0.00 H new -ATOM 0 HH12 ARG A 230 -9.451 22.556 59.350 1.00 0.00 H new -ATOM 0 HH21 ARG A 230 -11.610 23.396 56.996 1.00 0.00 H new -ATOM 0 HH22 ARG A 230 -11.378 22.431 58.107 1.00 0.00 H new -ATOM 1706 N VAL A 231 -5.956 25.721 52.925 1.00 0.00 N -ATOM 1707 CA VAL A 231 -4.528 25.771 53.300 1.00 0.00 C -ATOM 1708 C VAL A 231 -4.231 25.638 54.795 1.00 0.00 C -ATOM 1709 O VAL A 231 -3.372 24.831 55.177 1.00 0.00 O -ATOM 1710 CB VAL A 231 -3.899 27.059 52.764 1.00 0.00 C -ATOM 1711 CG1 VAL A 231 -2.443 27.230 53.196 1.00 0.00 C -ATOM 1712 CG2 VAL A 231 -4.043 27.170 51.250 1.00 0.00 C -ATOM 0 H VAL A 231 -6.156 26.292 52.314 1.00 0.00 H new -ATOM 0 HA VAL A 231 -4.133 24.984 52.893 1.00 0.00 H new -ATOM 0 HB VAL A 231 -4.396 27.789 53.164 1.00 0.00 H new -ATOM 0 HG11 VAL A 231 -2.092 28.058 52.832 1.00 0.00 H new -ATOM 0 HG12 VAL A 231 -2.394 27.257 54.164 1.00 0.00 H new -ATOM 0 HG13 VAL A 231 -1.918 26.484 52.866 1.00 0.00 H new -ATOM 0 HG21 VAL A 231 -3.635 27.995 50.946 1.00 0.00 H new -ATOM 0 HG22 VAL A 231 -3.603 26.417 50.827 1.00 0.00 H new -ATOM 0 HG23 VAL A 231 -4.984 27.169 51.013 1.00 0.00 H new -ATOM 1713 N SER A 232 -5.151 26.158 55.596 1.00 0.00 N -ATOM 1714 CA SER A 232 -4.977 26.212 57.056 1.00 0.00 C -ATOM 1715 C SER A 232 -5.098 24.838 57.706 1.00 0.00 C -ATOM 1716 O SER A 232 -4.728 24.657 58.871 1.00 0.00 O -ATOM 1717 CB SER A 232 -6.019 27.128 57.684 1.00 0.00 C -ATOM 1718 OG SER A 232 -7.260 26.435 57.738 1.00 0.00 O -ATOM 0 H SER A 232 -5.894 26.490 55.317 1.00 0.00 H new -ATOM 0 HA SER A 232 -4.082 26.553 57.212 1.00 0.00 H new -ATOM 0 HB2 SER A 232 -5.742 27.392 58.575 1.00 0.00 H new -ATOM 0 HB3 SER A 232 -6.110 27.941 57.163 1.00 0.00 H new -ATOM 0 HG SER A 232 -7.864 26.960 57.993 1.00 0.00 H new -ATOM 1719 N ALA A 233 -5.603 23.899 56.930 1.00 0.00 N -ATOM 1720 CA ALA A 233 -5.769 22.521 57.405 1.00 0.00 C -ATOM 1721 C ALA A 233 -4.496 21.705 57.232 1.00 0.00 C -ATOM 1722 O ALA A 233 -4.422 20.562 57.702 1.00 0.00 O -ATOM 1723 CB ALA A 233 -6.883 21.827 56.624 1.00 0.00 C -ATOM 0 H ALA A 233 -5.860 24.030 56.120 1.00 0.00 H new -ATOM 0 HA ALA A 233 -5.988 22.572 58.349 1.00 0.00 H new -ATOM 0 HB1 ALA A 233 -6.985 20.917 56.945 1.00 0.00 H new -ATOM 0 HB2 ALA A 233 -7.715 22.309 56.750 1.00 0.00 H new -ATOM 0 HB3 ALA A 233 -6.657 21.813 55.681 1.00 0.00 H new -ATOM 1724 N TYR A 234 -3.665 22.187 56.327 1.00 0.00 N -ATOM 1725 CA TYR A 234 -2.479 21.431 55.906 1.00 0.00 C -ATOM 1726 C TYR A 234 -1.153 22.007 56.394 1.00 0.00 C -ATOM 1727 O TYR A 234 -0.100 21.536 55.950 1.00 0.00 O -ATOM 1728 CB TYR A 234 -2.452 21.282 54.382 1.00 0.00 C -ATOM 1729 CG TYR A 234 -3.668 20.495 53.865 1.00 0.00 C -ATOM 1730 CD1 TYR A 234 -4.770 21.170 53.363 1.00 0.00 C -ATOM 1731 CD2 TYR A 234 -3.657 19.109 53.884 1.00 0.00 C -ATOM 1732 CE1 TYR A 234 -5.883 20.459 52.899 1.00 0.00 C -ATOM 1733 CE2 TYR A 234 -4.765 18.389 53.417 1.00 0.00 C -ATOM 1734 CZ TYR A 234 -5.879 19.069 52.927 1.00 0.00 C -ATOM 1735 OH TYR A 234 -7.012 18.375 52.554 1.00 0.00 O -ATOM 0 H TYR A 234 -3.761 22.948 55.939 1.00 0.00 H new -ATOM 0 HA TYR A 234 -2.565 20.563 56.330 1.00 0.00 H new -ATOM 0 HB2 TYR A 234 -2.436 22.161 53.971 1.00 0.00 H new -ATOM 0 HB3 TYR A 234 -1.636 20.830 54.115 1.00 0.00 H new -ATOM 0 HD1 TYR A 234 -4.770 22.100 53.334 1.00 0.00 H new -ATOM 0 HD2 TYR A 234 -2.912 18.656 54.208 1.00 0.00 H new -ATOM 0 HE1 TYR A 234 -6.624 20.916 52.572 1.00 0.00 H new -ATOM 0 HE2 TYR A 234 -4.757 17.459 53.434 1.00 0.00 H new -ATOM 0 HH TYR A 234 -7.636 18.917 52.405 1.00 0.00 H new -ATOM 1736 N ILE A 235 -1.241 23.135 57.089 1.00 0.00 N -ATOM 1737 CA ILE A 235 -0.066 23.873 57.598 1.00 0.00 C -ATOM 1738 C ILE A 235 1.030 22.986 58.190 1.00 0.00 C -ATOM 1739 O ILE A 235 2.159 22.999 57.679 1.00 0.00 O -ATOM 1740 CB ILE A 235 -0.482 24.942 58.609 1.00 0.00 C -ATOM 1741 CG1 ILE A 235 -1.458 25.951 58.007 1.00 0.00 C -ATOM 1742 CG2 ILE A 235 0.723 25.642 59.238 1.00 0.00 C -ATOM 1743 CD1 ILE A 235 -0.849 26.726 56.840 1.00 0.00 C -ATOM 0 H ILE A 235 -1.991 23.506 57.286 1.00 0.00 H new -ATOM 0 HA ILE A 235 0.323 24.295 56.816 1.00 0.00 H new -ATOM 0 HB ILE A 235 -0.948 24.478 59.322 1.00 0.00 H new -ATOM 0 HG12 ILE A 235 -2.253 25.486 57.703 1.00 0.00 H new -ATOM 0 HG13 ILE A 235 -1.739 26.575 58.694 1.00 0.00 H new -ATOM 0 HG21 ILE A 235 0.416 26.310 59.871 1.00 0.00 H new -ATOM 0 HG22 ILE A 235 1.272 24.989 59.699 1.00 0.00 H new -ATOM 0 HG23 ILE A 235 1.247 26.072 58.544 1.00 0.00 H new -ATOM 0 HD11 ILE A 235 -1.502 27.352 56.491 1.00 0.00 H new -ATOM 0 HD12 ILE A 235 -0.068 27.212 57.147 1.00 0.00 H new -ATOM 0 HD13 ILE A 235 -0.590 26.106 56.140 1.00 0.00 H new -ATOM 1744 N SER A 236 0.572 21.997 58.945 1.00 0.00 N -ATOM 1745 CA SER A 236 1.436 21.014 59.615 1.00 0.00 C -ATOM 1746 C SER A 236 2.245 20.183 58.630 1.00 0.00 C -ATOM 1747 O SER A 236 3.482 20.194 58.669 1.00 0.00 O -ATOM 1748 CB SER A 236 0.590 20.048 60.436 1.00 0.00 C -ATOM 1749 OG SER A 236 1.420 18.958 60.826 1.00 0.00 O -ATOM 0 H SER A 236 -0.266 21.870 59.090 1.00 0.00 H new -ATOM 0 HA SER A 236 2.043 21.522 60.176 1.00 0.00 H new -ATOM 0 HB2 SER A 236 0.227 20.494 61.217 1.00 0.00 H new -ATOM 0 HB3 SER A 236 -0.164 19.731 59.915 1.00 0.00 H new -ATOM 0 HG SER A 236 0.972 18.413 61.282 1.00 0.00 H new -ATOM 1750 N TRP A 237 1.518 19.752 57.621 1.00 0.00 N -ATOM 1751 CA TRP A 237 2.047 18.909 56.548 1.00 0.00 C -ATOM 1752 C TRP A 237 3.046 19.672 55.686 1.00 0.00 C -ATOM 1753 O TRP A 237 4.218 19.274 55.637 1.00 0.00 O -ATOM 1754 CB TRP A 237 0.881 18.398 55.698 1.00 0.00 C -ATOM 1755 CG TRP A 237 1.351 17.542 54.512 1.00 0.00 C -ATOM 1756 CD1 TRP A 237 1.782 16.265 54.489 1.00 0.00 C -ATOM 1757 CD2 TRP A 237 1.391 17.963 53.182 1.00 0.00 C -ATOM 1758 NE1 TRP A 237 2.126 15.901 53.205 1.00 0.00 N -ATOM 1759 CE2 TRP A 237 1.919 16.889 52.426 1.00 0.00 C -ATOM 1760 CE3 TRP A 237 1.057 19.175 52.595 1.00 0.00 C -ATOM 1761 CZ2 TRP A 237 2.192 16.983 51.071 1.00 0.00 C -ATOM 1762 CZ3 TRP A 237 1.301 19.266 51.218 1.00 0.00 C -ATOM 1763 CH2 TRP A 237 1.855 18.209 50.482 1.00 0.00 C -ATOM 0 H TRP A 237 0.684 19.940 57.530 1.00 0.00 H new -ATOM 0 HA TRP A 237 2.520 18.158 56.940 1.00 0.00 H new -ATOM 0 HB2 TRP A 237 0.284 17.874 56.255 1.00 0.00 H new -ATOM 0 HB3 TRP A 237 0.371 19.153 55.366 1.00 0.00 H new -ATOM 0 HD1 TRP A 237 1.839 15.709 55.233 1.00 0.00 H new -ATOM 0 HE1 TRP A 237 2.431 15.133 52.968 1.00 0.00 H new -ATOM 0 HE3 TRP A 237 0.696 19.880 53.083 1.00 0.00 H new -ATOM 0 HZ2 TRP A 237 2.571 16.284 50.588 1.00 0.00 H new -ATOM 0 HZ3 TRP A 237 1.088 20.056 50.776 1.00 0.00 H new -ATOM 0 HH2 TRP A 237 2.004 18.326 49.571 1.00 0.00 H new -ATOM 1764 N ILE A 238 2.679 20.924 55.449 1.00 0.00 N -ATOM 1765 CA ILE A 238 3.467 21.828 54.600 1.00 0.00 C -ATOM 1766 C ILE A 238 4.837 22.114 55.202 1.00 0.00 C -ATOM 1767 O ILE A 238 5.844 21.752 54.577 1.00 0.00 O -ATOM 1768 CB ILE A 238 2.710 23.133 54.343 1.00 0.00 C -ATOM 1769 CG1 ILE A 238 1.443 22.914 53.518 1.00 0.00 C -ATOM 1770 CG2 ILE A 238 3.599 24.216 53.736 1.00 0.00 C -ATOM 1771 CD1 ILE A 238 0.635 24.200 53.350 1.00 0.00 C -ATOM 0 H ILE A 238 1.966 21.280 55.773 1.00 0.00 H new -ATOM 0 HA ILE A 238 3.606 21.380 53.751 1.00 0.00 H new -ATOM 0 HB ILE A 238 2.430 23.457 55.213 1.00 0.00 H new -ATOM 0 HG12 ILE A 238 1.684 22.568 52.644 1.00 0.00 H new -ATOM 0 HG13 ILE A 238 0.892 22.241 53.947 1.00 0.00 H new -ATOM 0 HG21 ILE A 238 3.077 25.021 53.592 1.00 0.00 H new -ATOM 0 HG22 ILE A 238 4.331 24.411 54.341 1.00 0.00 H new -ATOM 0 HG23 ILE A 238 3.954 23.906 52.888 1.00 0.00 H new -ATOM 0 HD11 ILE A 238 -0.158 24.017 52.822 1.00 0.00 H new -ATOM 0 HD12 ILE A 238 0.373 24.534 54.222 1.00 0.00 H new -ATOM 0 HD13 ILE A 238 1.177 24.866 52.899 1.00 0.00 H new -ATOM 1772 N ASN A 239 4.798 22.142 56.525 1.00 0.00 N -ATOM 1773 CA ASN A 239 6.009 22.405 57.310 1.00 0.00 C -ATOM 1774 C ASN A 239 6.911 21.184 57.429 1.00 0.00 C -ATOM 1775 O ASN A 239 8.066 21.255 56.990 1.00 0.00 O -ATOM 1776 CB ASN A 239 5.678 22.964 58.691 1.00 0.00 C -ATOM 1777 CG ASN A 239 5.203 24.405 58.540 1.00 0.00 C -ATOM 1778 OD1 ASN A 239 4.407 24.895 59.351 1.00 0.00 O -ATOM 1779 ND2 ASN A 239 5.795 25.081 57.567 1.00 0.00 N -ATOM 0 H ASN A 239 4.087 22.013 56.992 1.00 0.00 H new -ATOM 0 HA ASN A 239 6.503 23.080 56.818 1.00 0.00 H new -ATOM 0 HB2 ASN A 239 4.990 22.427 59.114 1.00 0.00 H new -ATOM 0 HB3 ASN A 239 6.460 22.927 59.264 1.00 0.00 H new -ATOM 0 HD21 ASN A 239 5.635 25.920 57.467 1.00 0.00 H new -ATOM 0 HD22 ASN A 239 6.340 24.681 57.035 1.00 0.00 H new -ATOM 1780 N ASN A 240 6.242 20.049 57.573 1.00 0.00 N -ATOM 1781 CA ASN A 240 6.926 18.753 57.716 1.00 0.00 C -ATOM 1782 C ASN A 240 7.677 18.342 56.456 1.00 0.00 C -ATOM 1783 O ASN A 240 8.901 18.161 56.513 1.00 0.00 O -ATOM 1784 CB ASN A 240 5.955 17.640 58.112 1.00 0.00 C -ATOM 1785 CG ASN A 240 5.553 17.800 59.575 1.00 0.00 C -ATOM 1786 OD1 ASN A 240 4.428 17.455 59.961 1.00 0.00 O -ATOM 1787 ND2 ASN A 240 6.463 18.379 60.341 1.00 0.00 N -ATOM 0 H ASN A 240 5.384 19.999 57.592 1.00 0.00 H new -ATOM 0 HA ASN A 240 7.574 18.878 58.427 1.00 0.00 H new -ATOM 0 HB2 ASN A 240 5.167 17.670 57.547 1.00 0.00 H new -ATOM 0 HB3 ASN A 240 6.370 16.774 57.975 1.00 0.00 H new -ATOM 0 HD21 ASN A 240 6.290 18.539 61.168 1.00 0.00 H new -ATOM 0 HD22 ASN A 240 7.228 18.595 60.012 1.00 0.00 H new -ATOM 1788 N VAL A 241 7.039 18.674 55.349 1.00 0.00 N -ATOM 1789 CA VAL A 241 7.567 18.341 54.021 1.00 0.00 C -ATOM 1790 C VAL A 241 8.770 19.194 53.641 1.00 0.00 C -ATOM 1791 O VAL A 241 9.872 18.642 53.502 1.00 0.00 O -ATOM 1792 CB VAL A 241 6.473 18.455 52.960 1.00 0.00 C -ATOM 1793 CG1 VAL A 241 7.025 18.479 51.535 1.00 0.00 C -ATOM 1794 CG2 VAL A 241 5.414 17.373 53.139 1.00 0.00 C -ATOM 0 H VAL A 241 6.290 19.097 55.336 1.00 0.00 H new -ATOM 0 HA VAL A 241 7.872 17.421 54.062 1.00 0.00 H new -ATOM 0 HB VAL A 241 6.045 19.315 53.095 1.00 0.00 H new -ATOM 0 HG11 VAL A 241 6.291 18.552 50.905 1.00 0.00 H new -ATOM 0 HG12 VAL A 241 7.618 19.240 51.430 1.00 0.00 H new -ATOM 0 HG13 VAL A 241 7.517 17.661 51.364 1.00 0.00 H new -ATOM 0 HG21 VAL A 241 4.734 17.469 52.454 1.00 0.00 H new -ATOM 0 HG22 VAL A 241 5.828 16.499 53.063 1.00 0.00 H new -ATOM 0 HG23 VAL A 241 5.005 17.462 54.014 1.00 0.00 H new -ATOM 1795 N ILE A 242 8.636 20.454 54.015 1.00 0.00 N -ATOM 1796 CA ILE A 242 9.659 21.451 53.691 1.00 0.00 C -ATOM 1797 C ILE A 242 10.902 21.329 54.565 1.00 0.00 C -ATOM 1798 O ILE A 242 12.007 21.246 54.013 1.00 0.00 O -ATOM 1799 CB ILE A 242 9.075 22.864 53.724 1.00 0.00 C -ATOM 1800 CG1 ILE A 242 8.142 23.125 52.543 1.00 0.00 C -ATOM 1801 CG2 ILE A 242 10.133 23.955 53.880 1.00 0.00 C -ATOM 1802 CD1 ILE A 242 7.641 24.568 52.510 1.00 0.00 C -ATOM 0 H ILE A 242 7.964 20.759 54.457 1.00 0.00 H new -ATOM 0 HA ILE A 242 9.953 21.270 52.785 1.00 0.00 H new -ATOM 0 HB ILE A 242 8.536 22.909 54.529 1.00 0.00 H new -ATOM 0 HG12 ILE A 242 8.608 22.927 51.715 1.00 0.00 H new -ATOM 0 HG13 ILE A 242 7.384 22.522 52.593 1.00 0.00 H new -ATOM 0 HG21 ILE A 242 9.702 24.824 53.894 1.00 0.00 H new -ATOM 0 HG22 ILE A 242 10.617 23.821 54.710 1.00 0.00 H new -ATOM 0 HG23 ILE A 242 10.753 23.914 53.135 1.00 0.00 H new -ATOM 0 HD11 ILE A 242 7.054 24.690 51.747 1.00 0.00 H new -ATOM 0 HD12 ILE A 242 7.154 24.760 53.326 1.00 0.00 H new -ATOM 0 HD13 ILE A 242 8.397 25.171 52.435 1.00 0.00 H new -ATOM 1803 N ALA A 243 10.660 20.758 55.732 1.00 0.00 N -ATOM 1804 CA ALA A 243 11.732 20.603 56.722 1.00 0.00 C -ATOM 1805 C ALA A 243 12.482 19.286 56.563 1.00 0.00 C -ATOM 1806 O ALA A 243 13.689 19.216 56.825 1.00 0.00 O -ATOM 1807 CB ALA A 243 11.179 20.711 58.139 1.00 0.00 C -ATOM 0 H ALA A 243 9.894 20.454 55.976 1.00 0.00 H new -ATOM 0 HA ALA A 243 12.362 21.324 56.565 1.00 0.00 H new -ATOM 0 HB1 ALA A 243 11.902 20.606 58.777 1.00 0.00 H new -ATOM 0 HB2 ALA A 243 10.765 21.580 58.260 1.00 0.00 H new -ATOM 0 HB3 ALA A 243 10.518 20.016 58.282 1.00 0.00 H new -ATOM 1808 N SER A 244 11.809 18.345 55.934 1.00 0.00 N -ATOM 1809 CA SER A 244 12.417 17.035 55.692 1.00 0.00 C -ATOM 1810 C SER A 244 13.036 16.986 54.303 1.00 0.00 C -ATOM 1811 O SER A 244 13.154 15.899 53.724 1.00 0.00 O -ATOM 1812 CB SER A 244 11.366 15.938 55.806 1.00 0.00 C -ATOM 1813 OG SER A 244 10.378 16.162 54.808 1.00 0.00 O -ATOM 0 H SER A 244 11.006 18.434 55.638 1.00 0.00 H new -ATOM 0 HA SER A 244 13.108 16.894 56.358 1.00 0.00 H new -ATOM 0 HB2 SER A 244 11.774 15.066 55.688 1.00 0.00 H new -ATOM 0 HB3 SER A 244 10.963 15.946 56.688 1.00 0.00 H new -ATOM 0 HG SER A 244 10.440 16.950 54.524 1.00 0.00 H new -ATOM 1814 N ASN A 245 12.943 18.148 53.670 1.00 0.00 N -ATOM 1815 CA ASN A 245 13.496 18.377 52.324 1.00 0.00 C -ATOM 1816 C ASN A 245 14.439 19.571 52.232 1.00 0.00 C -ATOM 1817 O ASN A 245 14.421 20.270 51.213 1.00 0.00 O -ATOM 1818 CB ASN A 245 12.396 18.523 51.278 1.00 0.00 C -ATOM 1819 CG ASN A 245 11.999 17.148 50.753 1.00 0.00 C -ATOM 1820 OD1 ASN A 245 12.719 16.615 49.899 1.00 0.00 O -ATOM 1821 ND2 ASN A 245 11.248 16.460 51.601 1.00 0.00 N -ATOM 1822 OXT ASN A 245 15.222 19.801 53.161 1.00 0.00 O -ATOM 0 H ASN A 245 12.555 18.838 54.006 1.00 0.00 H new -ATOM 0 HA ASN A 245 14.021 17.582 52.140 1.00 0.00 H new -ATOM 0 HB2 ASN A 245 11.625 18.965 51.666 1.00 0.00 H new -ATOM 0 HB3 ASN A 245 12.705 19.081 50.547 1.00 0.00 H new -ATOM 0 HD21 ASN A 245 11.246 15.600 51.574 1.00 0.00 H new -ATOM 0 HD22 ASN A 245 10.763 16.873 52.178 1.00 0.00 H new -TER 1823 ASN A 245 -HETATM 1824 S SO4 A 246 -8.300 21.800 60.900 1.00 0.00 S -HETATM 1825 S TSU A 247 -8.299 23.390 37.426 1.00 0.00 S -HETATM 1826 O2 TSU A 247 -9.721 23.151 37.607 1.00 0.00 O -HETATM 1827 O3 TSU A 247 -8.087 24.591 36.631 1.00 0.00 O -HETATM 1828 C1 TSU A 247 -7.585 22.020 36.603 1.00 0.00 C -HETATM 1829 C2 TSU A 247 -6.545 22.217 35.689 1.00 0.00 C -HETATM 1830 C3 TSU A 247 -5.969 21.121 35.034 1.00 0.00 C -HETATM 1831 C4 TSU A 247 -6.435 19.824 35.280 1.00 0.00 C -HETATM 1832 C5 TSU A 247 -7.498 19.635 36.172 1.00 0.00 C -HETATM 1833 C6 TSU A 247 -8.075 20.730 36.830 1.00 0.00 C -HETATM 1834 C7 TSU A 247 -5.482 18.657 35.033 1.00 0.00 C -HETATM 1835 O HOH A 248 -18.700 26.100 40.100 1.00 0.00 O -HETATM 1836 O HOH A 249 -19.400 30.200 40.400 1.00 0.00 O -HETATM 1837 O HOH A 250 -21.000 32.200 40.100 1.00 0.00 O -HETATM 1838 O HOH A 251 -17.800 31.500 42.000 1.00 0.00 O -HETATM 1839 O HOH A 252 -16.100 27.400 53.300 1.00 0.00 O -HETATM 1840 O HOH A 253 -16.500 24.800 53.400 1.00 0.00 O -HETATM 1841 O HOH A 254 -16.100 31.300 55.300 1.00 0.00 O -HETATM 1842 O HOH A 255 -13.900 29.100 55.600 1.00 0.00 O -HETATM 1843 O HOH A 256 0.900 40.600 37.500 1.00 0.00 O -HETATM 1844 O HOH A 257 4.400 40.700 37.300 1.00 0.00 O -HETATM 1845 O HOH A 258 5.700 42.300 35.700 1.00 0.00 O -HETATM 1846 O HOH A 259 3.800 39.600 39.900 1.00 0.00 O -HETATM 1847 O HOH A 260 -6.400 30.900 41.800 1.00 0.00 O -HETATM 1848 O HOH A 261 -4.400 30.900 39.600 1.00 0.00 O -HETATM 1849 O HOH A 262 -3.800 30.400 36.400 1.00 0.00 O -HETATM 1850 O HOH A 263 -1.900 28.200 45.600 1.00 0.00 O -HETATM 1851 O HOH A 264 -9.600 29.500 56.100 1.00 0.00 O -HETATM 1852 O HOH A 265 -7.100 28.500 54.700 1.00 0.00 O -HETATM 1853 O HOH A 266 -9.600 18.600 46.400 1.00 0.00 O -HETATM 1854 O HOH A 267 -9.200 19.600 48.300 1.00 0.00 O -HETATM 1855 O HOH A 268 -8.900 18.800 51.100 1.00 0.00 O -HETATM 1856 O HOH A 269 5.100 36.100 41.200 1.00 0.00 O -HETATM 1857 O HOH A 270 4.400 35.100 38.200 1.00 0.00 O -HETATM 1858 O HOH A 271 2.200 36.800 38.600 1.00 0.00 O -HETATM 1859 O HOH A 272 5.200 37.800 30.100 1.00 0.00 O -CONECT 231 352 -CONECT 352 231 -CONECT 980 1466 -CONECT 1223 1341 -CONECT 1341 1223 -CONECT 1400 1613 -CONECT 1466 980 -CONECT 1613 1400 -CONECT 1825 1826 1827 1828 -CONECT 1826 1825 -CONECT 1827 1825 -CONECT 1828 1825 1829 1833 -CONECT 1829 1828 1830 -CONECT 1830 1829 1831 -CONECT 1831 1830 1832 1834 -CONECT 1832 1831 1833 -CONECT 1833 1828 1832 -CONECT 1834 1831 -END diff --git a/environment.yml b/environment.yml new file mode 100644 index 0000000..e69de29 diff --git a/src/__pycache__/chem.cpython-37.pyc b/src/__pycache__/chem.cpython-37.pyc new file mode 100644 index 0000000..5b7666d Binary files /dev/null and b/src/__pycache__/chem.cpython-37.pyc differ diff --git a/src/__pycache__/geom.cpython-37.pyc b/src/__pycache__/geom.cpython-37.pyc new file mode 100644 index 0000000..5f02395 Binary files /dev/null and b/src/__pycache__/geom.cpython-37.pyc differ diff --git a/src/__pycache__/pdb.cpython-37.pyc b/src/__pycache__/pdb.cpython-37.pyc new file mode 100644 index 0000000..e22a574 Binary files /dev/null and b/src/__pycache__/pdb.cpython-37.pyc differ diff --git a/src/__pycache__/structure.cpython-37.pyc b/src/__pycache__/structure.cpython-37.pyc new file mode 100644 index 0000000..65f5c65 Binary files /dev/null and b/src/__pycache__/structure.cpython-37.pyc differ diff --git a/src/chem.py~ b/src/chem.py~ deleted file mode 100644 index 5b9c05a..0000000 --- a/src/chem.py~ +++ /dev/null @@ -1,498 +0,0 @@ -import math -#from structure import * -from geom import * - -class Atom: - - def dist_atoms(self, atom2): - return(math.sqrt((self.coord_x-atom2.coord_x)**2 + - (self.coord_y-atom2.coord_y)**2 + - (self.coord_z-atom2.coord_z)**2)) - - - def __init__(self, atom_id, atom_name, res_name, chain_id, - res_seq_nb, insertion_code, coordinates): - self.atom_id = atom_id - self.atom_name = atom_name - self.res_name = res_name - self.chain_id = chain_id - self.res_seq_nb = res_seq_nb - self.insertion_code = insertion_code - self.coord_x = coordinates[0] - self.coord_y = coordinates[1] - self.coord_z = coordinates[2] - self.coords = coordinates - -class Structure: - def __init__(self, res): - self.res = res - -class Turn(Structure): - - def __init__(self, turn_type, res): - self.turn_type = turn_type - Structure.res = res - -class Bridge(Structure): - - def __init__(self, bridge_type, res_num, res_partner, indices): - self.bridge_type = bridge_type - self.res_num = res_num - self.res_partner = res_partner - Structure.res = res_num - self.i = indices[0] - self.j = indices[1] - -class Helix(Structure): - - def __init__(self, residues, res_num, helix_type): - self.residues = residues - self.res_num = res_num - Structure.res = res_num - self.helix_type = helix_type - - -class Residue: - def __init__(self, atoms_list, indice): - self.atoms = {} - for atom in atoms_list: - self.atoms[atom.atom_name] = atom - self.resid = atom.res_seq_nb - self.res_name = atom.res_name - self.res_letter = self.get_amino_letter(atom.res_name) - self.chain_id = atom.chain_id - self.insertion_code = atom.insertion_code - self.indice = indice - - def get_amino_letter(self, res_name): - code3 = ['ALA', 'ARG', 'ASN', 'ASP', 'CYS', 'GLU', 'GLN', 'GLY', - 'HIS', 'ILE', 'LEU', 'LYS', 'MET', 'PHE', 'PRO', 'SER', - 'THR', 'TRP', 'TYR', 'VAL'] - - - code1 = ['A','R','N','D','C','E','Q','G','H','I','L','K','M','F','P', - 'S','T','W','Y','V'] - - return code1[code3.index(res_name)] - - def h_bond(self, res2): - if("H" not in res2.atoms.keys()): - return(False) - # dimensionnal factor, in kcal/mole - f = 332 - # partial charges - q1 = 0.42 - q2 = 0.20 - # distance between O-N atoms, in angströms - r_ON = self.atoms["O"].dist_atoms(res2.atoms["N"]) - # distance between C-H atoms, in angströms - r_CH = self.atoms["C"].dist_atoms(res2.atoms["H"]) - # distance between O-H atoms, in angströms - r_OH = self.atoms["O"].dist_atoms(res2.atoms["H"]) - # distance between C-N atoms, in angströms - r_CN = self.atoms["C"].dist_atoms(res2.atoms["N"]) - # electrostatic interaction energy, in kcal/mole - E = q1*q2*(1/r_ON + 1/r_CH - 1/r_OH - 1/r_CN)*f - return(E) - - def get_turns(self, residues): - """ - Get all the turns from a specific residue. - """ - turns = {} - i = residues.index(self) - k = 0 - for j in range(3,6): - if(i+j=2 and i 70): - return [angle, 'S'] - return [angle, ''] - else: - return [360.0, ''] - - def get_bridges(self, residues): - bridges = {} - bridge = {} - strongest_bridge = {} - i = residues.index(self) - if(i >= 1 and i < len(residues)-4): - E_min = 0 - for j in range(i+2,len(residues)-1): - # select triplet with the minimal energy - - if(residues[i-1].h_bond(residues[j])<-0.5 - and residues[j].h_bond(residues[i+1])<-0.5): - bridge = {'res1':residues[i-1].h_bond(residues[j]), - 'res2':residues[j].h_bond(residues[i+1]), - 'ipos':residues[i].resid, - 'jpos':residues[j].resid, - 'btype':"para"} - - if(residues[j-1].h_bond(residues[i])<-0.5 - and residues[i].h_bond(residues[j+1])<-0.5): - bridge = {'res1':residues[j-1].h_bond(residues[i]), - 'res2':residues[i].h_bond(residues[j+1]), - 'ipos':residues[i].resid, - 'jpos':residues[j].resid, - 'btype':"para"} - - if(residues[i].h_bond(residues[j])<-0.5 - and residues[j].h_bond(residues[i])<-0.5): - bridge = {'res1':residues[i].h_bond(residues[j]), - 'res2':residues[j].h_bond(residues[i]), - 'ipos':residues[i].resid, - 'jpos':residues[j].resid, - 'btype':"anti"} - - if(residues[i-1].h_bond(residues[j+1])<-0.5 - and residues[j-1].h_bond(residues[i+1])<-0.5): - bridge = {'res1':residues[i-1].h_bond(residues[j+1]), - 'res2':residues[j-1].h_bond(residues[i+1]), - 'ipos':residues[i].resid, - 'jpos':residues[j].resid, - 'btype':"anti"} - - if(bridge): - if(bridge['res1']+bridge['res2']0): - return(bridges[coord_bridge[0]]) - else: - return(False) - - def get_helix(self, residues): - """ - Return if there is an helix at a given residue, - as well as its type. - """ - i = residues.index(self) - # if there are no turns or it is the first residue, skip - if i == 0: - return False - - if(self.get_turns(residues) and residues[i-1].get_turns(residues)): - #print(self.get_turns(residues).turn_type,"- HELIX at", residues[i].indice) - return(self.get_turns(residues).turn_type, residues[i].indice) - return(False) - - def get_ladder(self, residues): - #ladders = {} - i = residues.index(self) - if i != 0: - if self.get_bridges(residues): - if (residues[i-1].get_bridges(residues)): - local_bridge = self.get_bridges(residues) - consec_bridge = residues[i-1].get_bridges(residues) - if local_bridge.bridge_type == consec_bridge.bridge_type: - #print("ladder", consec_bridge.res_num, local_bridge.res_num) - ladder = {'start':consec_bridge.res_num, - 'end':local_bridge.res_num, - 'bridges':[consec_bridge, local_bridge]} - return ladder - return False - - def get_tco(self, residues): - i = residues.index(self) - if(i!=0): - res2 = residues[i-1] - CO_res1 = vector_from_pos(self.atoms["C"].coords, - self.atoms["O"].coords) - CO_res2 = vector_from_pos(res2.atoms["C"].coords, - res2.atoms["O"].coords) - angle = vector_angles(CO_res1, CO_res2) - else: - angle = math.pi/2 - return(math.cos(angle)) - - def get_chirality(self, residues): - i = residues.index(self) - if (i >=1 and i < len(residues)-2): - chirality = {} - angle = calc_dihedral(residues[i-1].atoms["CA"].coords, - residues[i].atoms["CA"].coords, - residues[i+1].atoms["CA"].coords, - residues[i+2].atoms["CA"].coords) - - if(angle>0 and angle<=180): - sign="+" - - if(angle<=0 and angle > -180): - sign="-" - - else: - angle = 360.0 - sign = '' - - return [angle, sign] - - def get_phi_psi(self, residues): - i = residues.index(self) - if(i==0): - phi = 360.0 - else: - phi = calc_dihedral(residues[i-1].atoms["C"].coords, - residues[i].atoms["N"].coords, - residues[i].atoms["CA"].coords, - residues[i].atoms["C"].coords) - if(i==len(residues)-1): - psi = 360.0 - else: - psi = calc_dihedral(residues[i].atoms["N"].coords, - residues[i].atoms["CA"].coords, - residues[i].atoms["C"].coords, - residues[i+1].atoms["N"].coords) - - return((phi, psi)) -def get_bridges(residues): - bridges = {} - bridge = {} - strongest_bridge = {} - for i in range(1,len(residues)-4): - E_min = 0 - for j in range(i+2,len(residues)-1): - # select triplet with the minimal energy - - if(residues[i-1].h_bond(residues[j])<-0.5 - and residues[j].h_bond(residues[i+1])<-0.5): - bridge = {'res1':residues[i-1].h_bond(residues[j]), - 'res2':residues[j].h_bond(residues[i+1]), - 'ipos':residues[i].resid, - 'jpos':residues[j].resid, - 'i':residues[i].indice, - 'j':residues[j].indice, - 'btype':"para"} - - if(residues[j-1].h_bond(residues[i])<-0.5 - and residues[i].h_bond(residues[j+1])<-0.5): - bridge = {'res1':residues[j-1].h_bond(residues[i]), - 'res2':residues[i].h_bond(residues[j+1]), - 'ipos':residues[i].resid, - 'jpos':residues[j].resid, - 'i':residues[i].indice, - 'j':residues[j].indice, - 'btype':"para"} - - if(residues[i].h_bond(residues[j])<-0.5 - and residues[j].h_bond(residues[i])<-0.5): - bridge = {'res1':residues[i].h_bond(residues[j]), - 'res2':residues[j].h_bond(residues[i]), - 'ipos':residues[i].resid, - 'jpos':residues[j].resid, - 'i':residues[i].indice, - 'j':residues[j].indice, - 'btype':"anti"} - - if(residues[i-1].h_bond(residues[j+1])<-0.5 - and residues[j-1].h_bond(residues[i+1])<-0.5): - bridge = {'res1':residues[i-1].h_bond(residues[j+1]), - 'res2':residues[j-1].h_bond(residues[i+1]), - 'ipos':residues[i].resid, - 'jpos':residues[j].resid, - 'i':residues[i].indice, - 'j':residues[j].indice, - 'btype':"anti"} - - if(bridge): - if(bridge['res1']+bridge['res2']0): - return(bridges) - else: - return(False) - -def get_ladders(bridges, residues): - ladders = {} - i = 1 - while i < len(residues): - k = 1 - if i in bridges.keys(): - temp_bridges = [bridges[i]] - while ((i+k in bridges.keys()) and - (bridges[i].bridge_type == bridges[i+k].bridge_type)): - temp_bridges.append(bridges[i+k]) - k+=1 - if k>1: - #print("ladder", bridges[i].res_num, bridges[i+k-1].res_num) - ladders[i] = {'start':bridges[i].res_num, - 'end':bridges[i+k-1].res_num, - 'bridges':temp_bridges, - 'i':i, - 'j':i+k-1} - i+=k-1 - else: - i+=1 - return ladders - -def connected_ladders(ladd_1, ladd_2): - links = [] - for bridge in ladd_1['bridges']: - if bridge.res_partner in res_list(ladd_2): - return ladd_2 - - return False - -def connected_ladders2(ladd_1, ladd_2): - links = [] - for bridge in ladd_1['bridges']: - if bridge.res_partner in res_list(ladd_2): - return([ladd_1['i'], ladd_1['j'], bridge.i, bridge.j, - ladd_2['i'], ladd_2['j']]) - #return ladd_2 - - return False - - -def get_sheets(ladders): - """ - Bridges between ladders. - Check if 1 bridge between one ladder and one or more other ladders. - Iterate over all residues of one ladder and check if bridge with other residues - of the other ladders. - """ - ladds = [ elem for elem in ladders.values() ] - sheets = {} - - corresp = {} - for ladd1 in ladds: - for ladd2 in ladds: - if connected_ladders(ladd1, ladd2)!=False: - corresp_list = [ elem for elem in corresp.keys() ] - if ladd1['i'] not in corresp_list and ladd2['i'] not in corresp_list: - ind = len(sheets.keys()) - sheets[ind] = [] - sheets[ind].append(ladd1) - sheets[ind].append(ladd2) - corresp[ladd1['i']] = ind - corresp[ladd2['i']] = ind - elif ladd2 not in corresp_list and ladd1 in corresp_list: - sheets[corresp[ladd1['i']]].append(ladd2) - corresp[ladd2['i']] = corresp[ladd1['i']] - elif ladd1 not in corresp_list and ladd2 in corresp_list: - sheets[corresp[ladd2['i']]].append(ladd1) - corresp[ladd1['i']] = corresp[ladd2['i']] - - return sheets - -def get_sheets2(ladders): - """ - Bridges between ladders. - Check if 1 bridge between one ladder and one or more other ladders. - Iterate over all residues of one ladder and check if bridge with other residues - of the other ladders. - """ - sheets = {} - for ladder in ladders: - for ladd2 in ladders: - if connected_ladders(ladders[ladder], ladders[ladd2]): - bridge_i = connected_ladders2(ladders[ladder], ladders[ladd2])[2] - bridge_j = connected_ladders2(ladders[ladder], ladders[ladd2])[3] - print("ladder",ladders[ladder]['i'], ladders[ladder]['j'],"bridge",bridge_i, bridge_j, - "ladder 2",ladders[ladd2]['i'], ladders[ladd2]['j']) - - -def res_list(ladder): - # TODO : method in ladder class - l=[] - for i in range(ladder['i'], ladder['j']): - l.append(i) - return(l) - -def build_turns_patterns(residues): - turns_3 = {} - turns_4 = {} - turns_5 = {} - for i,res in enumerate(residues): - turn = residues[i].get_turns(residues) - if(turn): - for k in range(turn.turn_type): - if turn.turn_type == 3: - turns_3[i+1+k] = turn.turn_type - if turn.turn_type == 4: - turns_4[i+1+k] = turn.turn_type - if turn.turn_type == 5: - turns_5[i+1+k] = turn.turn_type - return[turns_3, turns_4, turns_5] - -def build_helix_patterns(residues): - helix_3 = {} - helix_4 = {} - helix_5 = {} - for i,res in enumerate(residues): - helix = residues[i].get_helix(residues) - if(helix): - helix_type = residues[i].get_helix(residues)[0] - helix_pos = residues[i].get_helix(residues)[1] - #print("TYPE", helix_type) - for k in range(helix_type): - if helix_type == 3: - helix_3[i+1+k] = "G" - if helix_type == 4: - helix_4[i+1+k] = "H" - if helix_type == 5: - helix_5[i+1+k] = "I" - #print(helix_3) - return[helix_3, helix_4, helix_5] - -def print_helix_pattern(residues, res, helix): - i = residues.index(res)+1 - if i in helix.keys(): - return (helix[i]) - else: - return(' ') - -def print_turn_pattern(residues, res, turns): - i = residues.index(res)+1 - if i in turns.keys() and not i-1 in turns.keys(): - return(">") - elif i in turns.keys() and i-1 in turns.keys(): - return(turns[i]) - elif i not in turns.keys() and i-1 in turns.keys(): - return("<") - else: - return(' ') - diff --git a/src/pdb.py b/src/pdb.py index 8f4cf9e..f655648 100644 --- a/src/pdb.py +++ b/src/pdb.py @@ -6,10 +6,39 @@ import pymol class PDBFile: def get_content(self, filename): + """Get content of a PDB file + + Parameters + ---------- + filename : str + The name of the file to be parsed. + + This function is used to get the raw content + of the PDB file. + + Returns + ------- + list + List of lines of the PDB file. + """ with open(filename) as f: return(f.readlines()) def get_header(self): + """Returns header of a PDB file + + Parameters + ---------- + self : PDBFile + The instance of PDB File to get the header from. + + This function is used to get the header of the PDB file. + + Returns + ------- + dict + A field-formatted metadata header. + """ metadata = {} for line in self.rawLines: # no need to continue if meta are complete @@ -28,6 +57,19 @@ class PDBFile: return(metadata) def get_atoms(self, filename): + """Get all atoms inside a PDB file. + + Parameters + ---------- + self : PDBFile + The instance of PDB File to get the header from. + filename : + The name of the file. Used to be sent to + add_hydrogens(), as it will be used by PyMOL lib. + + This function is used to parse all ATOM lines and + create residues accordingly. + """ self.atoms = [] self.residues = [] temp_atoms = []