USER MOD reduce.3.24.130724 H: found=0, std=0, add=644, rem=0, adj=28 USER MOD reduce.3.24.130724 removed 647 hydrogens (0 hets) HEADER TOXIN 04-JUN-01 1JBD TITLE NMR STRUCTURE OF THE COMPLEX BETWEEN ALPHA-BUNGAROTOXIN AND TITLE 2 A MIMOTOPE OF THE NICOTINIC ACETILCHOLINE RECEPTOR COMPND MOL_ID: 1; COMPND 2 MOLECULE: LONG NEUROTOXIN 1; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: ALPHA-BUNGAROTOXIN; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: MIMOTOPE OF THE NICOTINIC ACETILCHOLINE RECEPTOR; COMPND 7 CHAIN: B; COMPND 8 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BUNGARUS MULTICINCTUS; SOURCE 3 ORGANISM_COMMON: MANY-BANDED KRAIT; SOURCE 4 ORGANISM_TAXID: 8616; SOURCE 5 SECRETION: VENOM; SOURCE 6 MOL_ID: 2; SOURCE 7 SYNTHETIC: YES; SOURCE 8 OTHER_DETAILS: THIS PEPTIDE WAS CHEMICALLY SYNTHESIZED KEYWDS ALPHA-BUNGAROTOXIN, PROTEIN-PEPTIDE COMPLEX, ACHR EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR M.SCARSELLI,O.SPIGA,A.CIUTTI,L.BRACCI,B.LELLI,L.LOZZI, AUTHOR 2 D.CALAMANDREI,A.BERNINI,D.DI MARO,S.KLEIN,N.NICCOLAI REVDAT 3 24-FEB-09 1JBD 1 VERSN REVDAT 2 27-FEB-02 1JBD 1 JRNL REMARK REVDAT 1 27-JUN-01 1JBD 0 SPRSDE 27-JUN-01 1JBD 1HN7 JRNL AUTH M.SCARSELLI,O.SPIGA,A.CIUTTI,A.BERNINI,L.BRACCI, JRNL AUTH 2 B.LELLI,L.LOZZI,D.CALAMANDREI,D.DI MARO,S.KLEIN, JRNL AUTH 3 N.NICCOLAI JRNL TITL NMR STRUCTURE OF ALPHA-BUNGAROTOXIN FREE AND BOUND JRNL TITL 2 TO A MIMOTOPE OF THE NICOTINIC ACETYLCHOLINE JRNL TITL 3 RECEPTOR. JRNL REF BIOCHEMISTRY V. 41 1457 2002 JRNL REFN ISSN 0006-2960 JRNL PMID 11814338 JRNL DOI 10.1021/BI011012F REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH O.SPIGA,A.BERNINI,M.SCARSELLI,A.CIUTTI,L.BRACCI, REMARK 1 AUTH 2 L.LOZZI,B.LELLI,D.DI MARO,D.CALAMANDREI,N.NICCOLAI REMARK 1 TITL PEPTIDE-PROTEIN INTERACTIONS STUDIED BY SURFACE REMARK 1 TITL 2 PLASMON AND NUCLEAR MAGNETIC RESONANCES REMARK 1 REF FEBS LETT. V. 511 33 2002 REMARK 1 REFN ISSN 0014-5793 REMARK 1 DOI 10.1016/S0014-5793(01)03274-4 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DIANA 1.5 REMARK 3 AUTHORS : GUNTERT, P, MUMENTHALER, C. AND WUTHRICH, K. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL REMARK 3 OF 1606 RESTRAINTS, 1475 ARE INTRA-MOLECULAR PROTEIN NOES (759 REMARK 3 LONG-RANGE PROTEIN NOES), 74 INTRA-MOLECULAR PEPTIDE NOES (27 REMARK 3 LONG-RANGE PEPTIDE NOES), 57 INTERMOLECULAR PROTEIN-PEPTIDE REMARK 3 RESTRAINTS. REMARK 4 REMARK 4 1JBD COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 05-JUN-01. REMARK 100 THE RCSB ID CODE IS RCSB013582. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 300 REMARK 210 PH : 5.67 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 0.5MM ALPHA-BUNGAROTOXIN; 90% REMARK 210 H2O, 10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 2.1, NMRVIEW 4.1, REMARK 210 DIANA 1.5 REMARK 210 METHOD USED : MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 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: CLOSE CONTACTS 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 O ALA A 7 OH TYR B 3 1.27 REMARK 500 O GLU B 9 CD PRO B 13 1.35 REMARK 500 O GLU B 9 CG PRO B 13 1.56 REMARK 500 O ALA A 7 CZ TYR B 3 1.99 REMARK 500 O SER A 9 CE2 TYR B 3 2.15 REMARK 500 C ALA A 7 OH TYR B 3 2.17 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES 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,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) 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 ATM2 ATM3 REMARK 500 CYS A 23 CA - CB - SG ANGL. DEV. = 6.6 DEGREES 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 VAL A 2 -179.93 -179.94 REMARK 500 ALA A 7 -115.44 -166.64 REMARK 500 PRO A 18 102.57 -58.98 REMARK 500 TRP A 28 -138.46 -152.97 REMARK 500 CYS A 33 64.40 15.93 REMARK 500 SER A 35 50.35 -67.84 REMARK 500 PRO A 49 15.85 -66.66 REMARK 500 LYS A 51 -161.70 -108.95 REMARK 500 LYS A 52 -47.00 -131.74 REMARK 500 TYR A 54 -51.00 -157.89 REMARK 500 LYS A 64 -23.59 49.45 REMARK 500 LYS A 70 -61.55 -167.31 REMARK 500 PRO A 73 98.18 -63.28 REMARK 500 TYR B 4 -165.33 -58.97 REMARK 500 GLU B 5 40.10 -106.63 REMARK 500 SER B 6 -4.46 -148.77 REMARK 500 PRO B 10 24.87 -74.81 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 THR A 5 THR A 6 140.51 REMARK 500 PRO A 10 ILE A 11 145.78 REMARK 500 CYS A 59 CYS A 60 148.52 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 24 0.13 SIDE_CHAIN REMARK 500 ARG A 25 0.09 SIDE_CHAIN REMARK 500 TYR A 54 0.08 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1HN7 RELATED DB: PDB REMARK 900 1HN7 CONTAINS THE ORIGINAL STRUCTURE OBTAINED OF THE REMARK 900 COMPLEX ALPHA-BUNGAROTOXIN AND A MIMOTOPE OF THE NICOTINIC REMARK 900 ACETILCHOLINE RECEPTOR REMARK 900 RELATED ID: 1HOY RELATED DB: PDB REMARK 900 1HOY CONTAINS THE 20 NMR STRUCTURE OF THE COMPLEX ALPHA- REMARK 900 BUNGAROTOXIN AND A MIMOTOPE OF THE NICOTINIC ACETILCHOLINE REMARK 900 RECEPTOR REMARK 900 RELATED ID: 1IK8 RELATED DB: PDB REMARK 900 1IK8 CONTAINS THE AVERAGE NMR STRUCTURE OF ALPHA- REMARK 900 BUNGAROTOXIN REMARK 900 RELATED ID: 1IKC RELATED DB: PDB REMARK 900 1IKC CONTAINS THE 30 NMR STRUCTURE OF ALPHA-BUNGAROTOXIN DBREF 1JBD A 1 74 UNP P60615 NXL1A_BUNMU 1 74 DBREF 1JBD B 1 14 PDB 1JBD 1JBD 1 14 SEQRES 1 A 74 ILE VAL CYS HIS THR THR ALA THR SER PRO ILE SER ALA SEQRES 2 A 74 VAL THR CYS PRO PRO GLY GLU ASN LEU CYS TYR ARG LYS SEQRES 3 A 74 MET TRP CYS ASP ALA PHE CYS SER SER ARG GLY LYS VAL SEQRES 4 A 74 VAL GLU LEU GLY CYS ALA ALA THR CYS PRO SER LYS LYS SEQRES 5 A 74 PRO TYR GLU GLU VAL THR CYS CYS SER THR ASP LYS CYS SEQRES 6 A 74 ASN PRO HIS PRO LYS GLN ARG PRO GLY SEQRES 1 B 14 HIS ARG TYR TYR GLU SER SER LEU GLU PRO TRP TYR PRO SEQRES 2 B 14 ASP SHEET 1 A 3 VAL A 39 ALA A 45 0 SHEET 2 A 3 LEU A 22 TRP A 28 -1 O LEU A 22 N ALA A 45 SHEET 3 A 3 VAL A 57 CYS A 60 -1 O THR A 58 N ARG A 25 SSBOND *** CYS A 3 CYS A 23 1555 1555 2.05 SSBOND *** CYS A 16 CYS A 44 1555 1555 2.04 SSBOND *** CYS A 29 CYS A 33 1555 1555 2.05 SSBOND *** CYS A 48 CYS A 59 1555 1555 2.04 SSBOND *** CYS A 60 CYS A 65 1555 1555 2.03 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 Set 1.1: A 5 THR OG1 : rot 126:sc= 1.06 USER MOD Set 1.2: A 9 SER OG : rot 177:sc= 1.12 USER MOD Set 1.3: A 12 SER OG : rot 3:sc= 2.25 USER MOD Single : A 1 ILE N :NH3+ 143:sc= -0.0151 (180deg=-0.626) USER MOD Single : A 4 HIS : no HD1:sc= 0.00575 K(o=0.0057,f=-0.56) USER MOD Single : A 6 THR OG1 : rot 156:sc= 1.94 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0204 USER MOD Single : A 15 THR OG1 : rot -100:sc= -7.47! USER MOD Single : A 21 ASN : amide:sc= -0.376 X(o=-0.38,f=-0.16) USER MOD Single : A 24 TYR OH : rot -23:sc= 1.28 USER MOD Single : A 26 LYS NZ :NH3+ -166:sc= 1.14 (180deg=1.13) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 167:sc= 2.32 (180deg=1.91) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0.404 USER MOD Single : A 51 LYS NZ :NH3+ 168:sc= 1.25 (180deg=1.11) USER MOD Single : A 52 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000203) USER MOD Single : A 54 TYR OH : rot 169:sc= 1.02 USER MOD Single : A 58 THR OG1 : rot -89:sc= 1.79 USER MOD Single : A 61 SER OG : rot 180:sc= 0.0329 USER MOD Single : A 62 THR OG1 : rot -2:sc= 0.917 USER MOD Single : A 64 LYS NZ :NH3+ -171:sc= 1.05 (180deg=0.827) USER MOD Single : A 66 ASN : amide:sc= -0.484 K(o=-0.48,f=-2.5) USER MOD Single : A 68 HIS : no HE2:sc= -2.4! C(o=-2.4!,f=-4.5!) USER MOD Single : A 70 LYS NZ :NH3+ -167:sc= 1.19 (180deg=0.896) USER MOD Single : A 71 GLN : amide:sc= -1.34 K(o=-1.3,f=-4.1!) USER MOD Single : B 1 HIS : no HD1:sc= -0.257 X(o=-0.26,f=-0.059) USER MOD Single : B 1 HIS N :NH3+ 174:sc= -14.6! (180deg=-14.7!) USER MOD Single : B 4 TYR OH : rot -163:sc= 1.03 USER MOD Single : B 6 SER OG : rot -9:sc= -0.596! USER MOD Single : B 7 SER OG : rot 64:sc= -7.52! USER MOD Single : B 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.039 18.894 -2.865 1.00 0.00 N ATOM 2 CA ILE A 1 1.336 17.507 -3.165 1.00 0.00 C ATOM 3 C ILE A 1 0.574 16.601 -2.209 1.00 0.00 C ATOM 4 O ILE A 1 -0.159 17.077 -1.347 1.00 0.00 O ATOM 5 CB ILE A 1 2.839 17.273 -3.051 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.156 15.819 -3.384 1.00 0.00 C ATOM 7 CG2 ILE A 1 3.296 17.579 -1.628 1.00 0.00 C ATOM 8 CD1 ILE A 1 4.657 15.584 -3.272 1.00 0.00 C ATOM 0 H1 ILE A 1 1.896 19.469 -2.997 1.00 0.00 H new ATOM 0 H2 ILE A 1 0.292 19.235 -3.503 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.716 18.975 -1.880 1.00 0.00 H new ATOM 0 HA ILE A 1 1.023 17.274 -4.183 1.00 0.00 H new ATOM 0 HB ILE A 1 3.361 17.927 -3.749 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.622 15.155 -2.704 1.00 0.00 H new ATOM 0 HG13 ILE A 1 2.815 15.584 -4.392 1.00 0.00 H new ATOM 0 HG21 ILE A 1 4.370 17.412 -1.547 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.072 18.619 -1.389 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.773 16.926 -0.930 1.00 0.00 H new ATOM 0 HD11 ILE A 1 4.881 14.544 -3.510 1.00 0.00 H new ATOM 0 HD12 ILE A 1 5.181 16.237 -3.970 1.00 0.00 H new ATOM 0 HD13 ILE A 1 4.985 15.802 -2.255 1.00 0.00 H new ATOM 19 N VAL A 2 0.748 15.286 -2.365 1.00 0.00 N ATOM 20 CA VAL A 2 0.078 14.319 -1.518 1.00 0.00 C ATOM 21 C VAL A 2 0.473 12.908 -1.934 1.00 0.00 C ATOM 22 O VAL A 2 1.251 12.730 -2.868 1.00 0.00 O ATOM 23 CB VAL A 2 -1.431 14.514 -1.622 1.00 0.00 C ATOM 24 CG1 VAL A 2 -2.136 13.508 -0.717 1.00 0.00 C ATOM 25 CG2 VAL A 2 -1.793 15.931 -1.189 1.00 0.00 C ATOM 0 H VAL A 2 1.352 14.874 -3.076 1.00 0.00 H new ATOM 0 HA VAL A 2 0.378 14.466 -0.481 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.748 14.359 -2.653 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -3.215 13.646 -0.790 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.878 12.496 -1.028 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -1.820 13.663 0.315 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.872 16.070 -1.264 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -1.477 16.088 -0.158 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.289 16.649 -1.836 1.00 0.00 H new ATOM 35 N CYS A 3 -0.045 11.866 -1.269 1.00 0.00 N ATOM 36 CA CYS A 3 0.015 10.449 -1.696 1.00 0.00 C ATOM 37 C CYS A 3 -1.370 9.802 -1.512 1.00 0.00 C ATOM 38 O CYS A 3 -2.257 10.397 -0.903 1.00 0.00 O ATOM 39 CB CYS A 3 1.081 9.655 -0.901 1.00 0.00 C ATOM 40 SG CYS A 3 2.739 9.497 -1.630 1.00 0.00 S ATOM 0 H CYS A 3 -0.538 11.985 -0.384 1.00 0.00 H new ATOM 0 HA CYS A 3 0.302 10.422 -2.747 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.188 10.125 0.077 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.693 8.651 -0.731 1.00 0.00 H new ATOM 45 N HIS A 4 -1.567 8.567 -1.999 1.00 0.00 N ATOM 46 CA HIS A 4 -2.716 7.722 -1.618 1.00 0.00 C ATOM 47 C HIS A 4 -2.485 7.077 -0.241 1.00 0.00 C ATOM 48 O HIS A 4 -1.344 6.938 0.201 1.00 0.00 O ATOM 49 CB HIS A 4 -2.926 6.604 -2.662 1.00 0.00 C ATOM 50 CG HIS A 4 -3.466 7.067 -3.994 1.00 0.00 C ATOM 51 ND1 HIS A 4 -4.619 7.806 -4.203 1.00 0.00 N ATOM 52 CD2 HIS A 4 -2.967 6.718 -5.215 1.00 0.00 C ATOM 53 CE1 HIS A 4 -4.808 7.901 -5.536 1.00 0.00 C ATOM 54 NE2 HIS A 4 -3.813 7.237 -6.169 1.00 0.00 N ATOM 0 H HIS A 4 -0.937 8.124 -2.667 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.600 8.359 -1.575 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.974 6.100 -2.828 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.610 5.864 -2.247 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -2.073 6.141 -5.399 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -5.621 8.422 -6.019 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -3.708 7.138 -7.179 1.00 0.00 H new ATOM 62 N THR A 5 -3.563 6.589 0.379 1.00 0.00 N ATOM 63 CA THR A 5 -3.526 5.650 1.504 1.00 0.00 C ATOM 64 C THR A 5 -4.312 4.376 1.177 1.00 0.00 C ATOM 65 O THR A 5 -5.177 4.383 0.305 1.00 0.00 O ATOM 66 CB THR A 5 -4.122 6.256 2.790 1.00 0.00 C ATOM 67 OG1 THR A 5 -5.525 6.274 2.683 1.00 0.00 O ATOM 68 CG2 THR A 5 -3.619 7.665 3.109 1.00 0.00 C ATOM 0 H THR A 5 -4.512 6.843 0.105 1.00 0.00 H new ATOM 0 HA THR A 5 -2.474 5.420 1.671 1.00 0.00 H new ATOM 0 HB THR A 5 -3.792 5.622 3.613 1.00 0.00 H new ATOM 0 HG1 THR A 5 -5.918 5.820 3.457 1.00 0.00 H new ATOM 0 HG21 THR A 5 -4.086 8.019 4.028 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.537 7.645 3.236 1.00 0.00 H new ATOM 0 HG23 THR A 5 -3.875 8.337 2.290 1.00 0.00 H new ATOM 76 N THR A 6 -4.071 3.322 1.957 1.00 0.00 N ATOM 77 CA THR A 6 -5.090 2.378 2.437 1.00 0.00 C ATOM 78 C THR A 6 -4.675 1.963 3.844 1.00 0.00 C ATOM 79 O THR A 6 -3.501 1.694 4.070 1.00 0.00 O ATOM 80 CB THR A 6 -5.272 1.119 1.558 1.00 0.00 C ATOM 81 OG1 THR A 6 -4.056 0.669 1.010 1.00 0.00 O ATOM 82 CG2 THR A 6 -6.241 1.330 0.394 1.00 0.00 C ATOM 0 H THR A 6 -3.133 3.091 2.284 1.00 0.00 H new ATOM 0 HA THR A 6 -6.055 2.884 2.405 1.00 0.00 H new ATOM 0 HB THR A 6 -5.681 0.375 2.242 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.122 -0.288 0.808 1.00 0.00 H new ATOM 0 HG21 THR A 6 -6.323 0.409 -0.183 1.00 0.00 H new ATOM 0 HG22 THR A 6 -7.222 1.604 0.782 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.869 2.128 -0.249 1.00 0.00 H new ATOM 90 N ALA A 7 -5.625 1.958 4.785 1.00 0.00 N ATOM 91 CA ALA A 7 -5.430 1.528 6.173 1.00 0.00 C ATOM 92 C ALA A 7 -6.818 1.358 6.817 1.00 0.00 C ATOM 93 O ALA A 7 -7.609 0.538 6.356 1.00 0.00 O ATOM 94 CB ALA A 7 -4.521 2.531 6.915 1.00 0.00 C ATOM 0 H ALA A 7 -6.580 2.262 4.596 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.916 0.568 6.228 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.382 2.203 7.945 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.553 2.582 6.417 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.985 3.517 6.908 1.00 0.00 H new ATOM 100 N THR A 8 -7.150 2.168 7.830 1.00 0.00 N ATOM 101 CA THR A 8 -8.486 2.268 8.434 1.00 0.00 C ATOM 102 C THR A 8 -9.471 3.100 7.603 1.00 0.00 C ATOM 103 O THR A 8 -10.680 2.975 7.797 1.00 0.00 O ATOM 104 CB THR A 8 -8.373 2.889 9.834 1.00 0.00 C ATOM 105 OG1 THR A 8 -7.626 4.084 9.769 1.00 0.00 O ATOM 106 CG2 THR A 8 -7.672 1.948 10.814 1.00 0.00 C ATOM 0 H THR A 8 -6.473 2.794 8.267 1.00 0.00 H new ATOM 0 HA THR A 8 -8.880 1.253 8.481 1.00 0.00 H new ATOM 0 HB THR A 8 -9.387 3.081 10.185 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.559 4.477 10.664 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.611 2.422 11.793 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.238 1.020 10.895 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.667 1.730 10.453 1.00 0.00 H new ATOM 114 N SER A 9 -8.985 3.926 6.669 1.00 0.00 N ATOM 115 CA SER A 9 -9.813 4.626 5.684 1.00 0.00 C ATOM 116 C SER A 9 -10.513 3.639 4.737 1.00 0.00 C ATOM 117 O SER A 9 -9.905 2.623 4.397 1.00 0.00 O ATOM 118 CB SER A 9 -8.938 5.537 4.812 1.00 0.00 C ATOM 119 OG SER A 9 -8.108 6.387 5.576 1.00 0.00 O ATOM 0 H SER A 9 -7.990 4.129 6.576 1.00 0.00 H new ATOM 0 HA SER A 9 -10.553 5.200 6.242 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.319 4.923 4.158 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.578 6.142 4.169 1.00 0.00 H new ATOM 0 HG SER A 9 -7.533 6.907 4.977 1.00 0.00 H new ATOM 125 N PRO A 10 -11.701 3.966 4.186 1.00 0.00 N ATOM 126 CA PRO A 10 -12.267 3.238 3.042 1.00 0.00 C ATOM 127 C PRO A 10 -11.317 3.368 1.844 1.00 0.00 C ATOM 128 O PRO A 10 -10.855 2.377 1.290 1.00 0.00 O ATOM 129 CB PRO A 10 -13.650 3.858 2.803 1.00 0.00 C ATOM 130 CG PRO A 10 -13.540 5.269 3.384 1.00 0.00 C ATOM 131 CD PRO A 10 -12.526 5.119 4.522 1.00 0.00 C ATOM 0 HA PRO A 10 -12.379 2.167 3.214 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -13.896 3.883 1.741 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -14.434 3.284 3.298 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -13.198 5.984 2.636 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -14.502 5.627 3.750 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.917 6.017 4.621 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -13.032 4.970 5.476 1.00 0.00 H new ATOM 139 N ILE A 11 -10.959 4.612 1.530 1.00 0.00 N ATOM 140 CA ILE A 11 -9.662 5.034 1.000 1.00 0.00 C ATOM 141 C ILE A 11 -9.418 6.483 1.480 1.00 0.00 C ATOM 142 O ILE A 11 -10.367 7.159 1.882 1.00 0.00 O ATOM 143 CB ILE A 11 -9.638 4.870 -0.539 1.00 0.00 C ATOM 144 CG1 ILE A 11 -8.183 4.913 -1.048 1.00 0.00 C ATOM 145 CG2 ILE A 11 -10.554 5.874 -1.263 1.00 0.00 C ATOM 146 CD1 ILE A 11 -8.001 4.407 -2.484 1.00 0.00 C ATOM 0 H ILE A 11 -11.601 5.396 1.645 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.846 4.412 1.368 1.00 0.00 H new ATOM 0 HB ILE A 11 -10.053 3.891 -0.781 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.820 5.939 -0.988 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.560 4.315 -0.383 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -10.495 5.710 -2.339 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -11.582 5.734 -0.930 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -10.234 6.890 -1.033 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.949 4.472 -2.762 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.330 3.370 -2.549 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.594 5.019 -3.163 1.00 0.00 H new ATOM 155 N SER A 12 -8.174 6.972 1.481 1.00 0.00 N ATOM 156 CA SER A 12 -7.864 8.389 1.707 1.00 0.00 C ATOM 157 C SER A 12 -6.601 8.823 0.943 1.00 0.00 C ATOM 158 O SER A 12 -6.031 8.047 0.169 1.00 0.00 O ATOM 159 CB SER A 12 -7.830 8.741 3.214 1.00 0.00 C ATOM 160 OG SER A 12 -6.796 8.117 3.965 1.00 0.00 O ATOM 0 H SER A 12 -7.349 6.394 1.324 1.00 0.00 H new ATOM 0 HA SER A 12 -8.681 8.978 1.289 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.727 9.821 3.315 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.789 8.470 3.654 1.00 0.00 H new ATOM 0 HG SER A 12 -6.231 7.587 3.365 1.00 0.00 H new ATOM 166 N ALA A 13 -6.191 10.087 1.110 1.00 0.00 N ATOM 167 CA ALA A 13 -5.046 10.660 0.416 1.00 0.00 C ATOM 168 C ALA A 13 -4.261 11.602 1.345 1.00 0.00 C ATOM 169 O ALA A 13 -4.718 12.706 1.635 1.00 0.00 O ATOM 170 CB ALA A 13 -5.534 11.368 -0.854 1.00 0.00 C ATOM 0 H ALA A 13 -6.655 10.742 1.739 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.356 9.869 0.123 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.683 11.800 -1.380 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.034 10.648 -1.502 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.233 12.159 -0.584 1.00 0.00 H new ATOM 176 N VAL A 14 -3.094 11.152 1.817 1.00 0.00 N ATOM 177 CA VAL A 14 -2.072 11.968 2.481 1.00 0.00 C ATOM 178 C VAL A 14 -0.678 11.470 2.094 1.00 0.00 C ATOM 179 O VAL A 14 -0.501 10.314 1.725 1.00 0.00 O ATOM 180 CB VAL A 14 -2.190 11.981 4.028 1.00 0.00 C ATOM 181 CG1 VAL A 14 -3.537 12.508 4.533 1.00 0.00 C ATOM 182 CG2 VAL A 14 -1.906 10.627 4.702 1.00 0.00 C ATOM 0 H VAL A 14 -2.825 10.171 1.744 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.234 12.991 2.140 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.402 12.675 4.320 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -3.550 12.489 5.623 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -3.680 13.531 4.186 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.341 11.879 4.150 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.011 10.729 5.782 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.614 9.883 4.337 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.891 10.308 4.465 1.00 0.00 H new ATOM 192 N THR A 15 0.326 12.328 2.262 1.00 0.00 N ATOM 193 CA THR A 15 1.749 12.005 2.364 1.00 0.00 C ATOM 194 C THR A 15 2.308 12.691 3.617 1.00 0.00 C ATOM 195 O THR A 15 1.680 13.568 4.214 1.00 0.00 O ATOM 196 CB THR A 15 2.486 12.504 1.126 1.00 99.99 C ATOM 197 OG1 THR A 15 2.144 11.684 0.006 1.00 99.99 O ATOM 198 CG2 THR A 15 3.989 12.433 1.366 1.00 99.99 C ATOM 0 H THR A 15 0.157 13.331 2.335 1.00 0.00 H new ATOM 0 HA THR A 15 1.885 10.926 2.434 1.00 0.00 H new ATOM 0 HB THR A 15 2.199 13.536 0.923 1.00 99.99 H new ATOM 0 HG1 THR A 15 2.861 11.036 -0.156 1.00 99.99 H new ATOM 0 HG21 THR A 15 4.516 12.790 0.481 1.00 99.99 H new ATOM 0 HG22 THR A 15 4.251 13.057 2.220 1.00 99.99 H new ATOM 0 HG23 THR A 15 4.277 11.401 1.568 1.00 99.99 H new ATOM 206 N CYS A 16 3.496 12.252 4.012 1.00 0.00 N ATOM 207 CA CYS A 16 4.264 12.734 5.150 1.00 0.00 C ATOM 208 C CYS A 16 5.007 14.048 4.804 1.00 0.00 C ATOM 209 O CYS A 16 5.045 14.429 3.623 1.00 0.00 O ATOM 210 CB CYS A 16 5.149 11.533 5.510 1.00 0.00 C ATOM 211 SG CYS A 16 4.098 10.134 6.015 1.00 0.00 S ATOM 0 H CYS A 16 3.978 11.503 3.514 1.00 0.00 H new ATOM 0 HA CYS A 16 3.671 13.032 6.015 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.763 11.250 4.655 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.831 11.799 6.317 1.00 0.00 H new ATOM 216 N PRO A 17 5.557 14.789 5.796 1.00 0.00 N ATOM 217 CA PRO A 17 6.227 16.063 5.519 1.00 0.00 C ATOM 218 C PRO A 17 7.493 15.874 4.653 1.00 0.00 C ATOM 219 O PRO A 17 7.969 14.748 4.505 1.00 0.00 O ATOM 220 CB PRO A 17 6.526 16.672 6.898 1.00 0.00 C ATOM 221 CG PRO A 17 6.582 15.472 7.834 1.00 0.00 C ATOM 222 CD PRO A 17 5.554 14.515 7.235 1.00 0.00 C ATOM 0 HA PRO A 17 5.601 16.732 4.928 1.00 0.00 H new ATOM 0 HB2 PRO A 17 7.469 17.219 6.895 1.00 0.00 H new ATOM 0 HB3 PRO A 17 5.750 17.376 7.199 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.577 15.028 7.861 1.00 0.00 H new ATOM 0 HG3 PRO A 17 6.328 15.747 8.858 1.00 0.00 H new ATOM 0 HD2 PRO A 17 5.819 13.477 7.438 1.00 0.00 H new ATOM 0 HD3 PRO A 17 4.566 14.681 7.664 1.00 0.00 H new ATOM 230 N PRO A 18 8.043 16.956 4.060 1.00 0.00 N ATOM 231 CA PRO A 18 9.099 16.869 3.051 1.00 0.00 C ATOM 232 C PRO A 18 10.359 16.159 3.565 1.00 0.00 C ATOM 233 O PRO A 18 11.163 16.719 4.310 1.00 0.00 O ATOM 234 CB PRO A 18 9.331 18.299 2.549 1.00 0.00 C ATOM 235 CG PRO A 18 8.737 19.187 3.637 1.00 0.00 C ATOM 236 CD PRO A 18 7.604 18.337 4.200 1.00 0.00 C ATOM 0 HA PRO A 18 8.799 16.235 2.217 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.392 18.502 2.406 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.843 18.467 1.589 1.00 0.00 H new ATOM 0 HG2 PRO A 18 9.473 19.434 4.402 1.00 0.00 H new ATOM 0 HG3 PRO A 18 8.370 20.130 3.231 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.411 18.583 5.244 1.00 0.00 H new ATOM 0 HD3 PRO A 18 6.676 18.510 3.655 1.00 0.00 H new ATOM 244 N GLY A 19 10.487 14.899 3.145 1.00 0.00 N ATOM 245 CA GLY A 19 11.444 13.893 3.593 1.00 0.00 C ATOM 246 C GLY A 19 11.172 12.614 2.807 1.00 0.00 C ATOM 247 O GLY A 19 11.998 12.197 1.996 1.00 0.00 O ATOM 0 H GLY A 19 9.871 14.528 2.422 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.465 14.235 3.426 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.339 13.714 4.663 1.00 0.00 H new ATOM 251 N GLU A 20 9.958 12.066 2.952 1.00 0.00 N ATOM 252 CA GLU A 20 9.337 11.184 1.955 1.00 0.00 C ATOM 253 C GLU A 20 9.179 11.885 0.593 1.00 0.00 C ATOM 254 O GLU A 20 9.090 13.114 0.504 1.00 0.00 O ATOM 255 CB GLU A 20 7.979 10.670 2.468 1.00 0.00 C ATOM 256 CG GLU A 20 8.111 9.669 3.631 1.00 0.00 C ATOM 257 CD GLU A 20 8.575 10.287 4.963 1.00 0.00 C ATOM 258 OE1 GLU A 20 9.194 9.536 5.751 1.00 0.00 O ATOM 259 OE2 GLU A 20 8.310 11.490 5.170 1.00 0.00 O ATOM 0 H GLU A 20 9.374 12.224 3.773 1.00 0.00 H new ATOM 0 HA GLU A 20 10.000 10.332 1.805 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.376 11.518 2.793 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.444 10.194 1.646 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.147 9.185 3.787 1.00 0.00 H new ATOM 0 HG3 GLU A 20 8.816 8.889 3.343 1.00 0.00 H new ATOM 267 N ASN A 21 9.192 11.104 -0.498 1.00 0.00 N ATOM 268 CA ASN A 21 9.228 11.597 -1.888 1.00 0.00 C ATOM 269 C ASN A 21 8.313 10.811 -2.847 1.00 0.00 C ATOM 270 O ASN A 21 8.122 11.238 -3.984 1.00 0.00 O ATOM 271 CB ASN A 21 10.670 11.553 -2.447 1.00 0.00 C ATOM 272 CG ASN A 21 11.801 12.055 -1.551 1.00 0.00 C ATOM 273 OD1 ASN A 21 12.904 11.534 -1.595 1.00 0.00 O ATOM 274 ND2 ASN A 21 11.590 13.053 -0.722 1.00 0.00 N ATOM 0 H ASN A 21 9.177 10.086 -0.439 1.00 0.00 H new ATOM 0 HA ASN A 21 8.859 12.622 -1.839 1.00 0.00 H new ATOM 0 HB2 ASN A 21 10.892 10.521 -2.718 1.00 0.00 H new ATOM 0 HB3 ASN A 21 10.689 12.136 -3.368 1.00 0.00 H new ATOM 0 HD21 ASN A 21 12.345 13.386 -0.122 1.00 0.00 H new ATOM 0 HD22 ASN A 21 10.671 13.494 -0.679 1.00 0.00 H new ATOM 281 N LEU A 22 7.785 9.657 -2.421 1.00 0.00 N ATOM 282 CA LEU A 22 7.017 8.716 -3.233 1.00 0.00 C ATOM 283 C LEU A 22 5.989 7.967 -2.369 1.00 0.00 C ATOM 284 O LEU A 22 5.822 8.283 -1.186 1.00 0.00 O ATOM 285 CB LEU A 22 7.988 7.755 -3.951 1.00 0.00 C ATOM 286 CG LEU A 22 8.793 6.835 -3.007 1.00 0.00 C ATOM 287 CD1 LEU A 22 8.892 5.428 -3.587 1.00 0.00 C ATOM 288 CD2 LEU A 22 10.213 7.346 -2.761 1.00 0.00 C ATOM 0 H LEU A 22 7.889 9.343 -1.456 1.00 0.00 H new ATOM 0 HA LEU A 22 6.452 9.257 -3.992 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.419 7.135 -4.644 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.686 8.342 -4.548 1.00 0.00 H new ATOM 0 HG LEU A 22 8.254 6.827 -2.060 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.463 4.794 -2.908 1.00 0.00 H new ATOM 0 HD12 LEU A 22 7.891 5.015 -3.714 1.00 0.00 H new ATOM 0 HD13 LEU A 22 9.393 5.468 -4.554 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.735 6.662 -2.091 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.748 7.404 -3.709 1.00 0.00 H new ATOM 0 HD23 LEU A 22 10.170 8.336 -2.307 1.00 0.00 H new ATOM 300 N CYS A 23 5.321 6.960 -2.946 1.00 0.00 N ATOM 301 CA CYS A 23 4.329 6.145 -2.246 1.00 0.00 C ATOM 302 C CYS A 23 4.608 4.628 -2.413 1.00 0.00 C ATOM 303 O CYS A 23 5.205 4.210 -3.413 1.00 0.00 O ATOM 304 CB CYS A 23 2.917 6.542 -2.726 1.00 0.00 C ATOM 305 SG CYS A 23 2.552 8.258 -3.248 1.00 0.00 S ATOM 0 H CYS A 23 5.457 6.689 -3.920 1.00 0.00 H new ATOM 0 HA CYS A 23 4.397 6.340 -1.176 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.670 5.893 -3.566 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.225 6.298 -1.920 1.00 0.00 H new ATOM 310 N TYR A 24 4.172 3.795 -1.449 1.00 0.00 N ATOM 311 CA TYR A 24 4.557 2.371 -1.314 1.00 0.00 C ATOM 312 C TYR A 24 3.361 1.387 -1.216 1.00 0.00 C ATOM 313 O TYR A 24 2.221 1.826 -1.081 1.00 0.00 O ATOM 314 CB TYR A 24 5.493 2.223 -0.098 1.00 0.00 C ATOM 315 CG TYR A 24 4.750 2.260 1.227 1.00 0.00 C ATOM 316 CD1 TYR A 24 4.121 1.097 1.689 1.00 0.00 C ATOM 317 CD2 TYR A 24 4.555 3.465 1.925 1.00 0.00 C ATOM 318 CE1 TYR A 24 3.184 1.165 2.726 1.00 0.00 C ATOM 319 CE2 TYR A 24 3.685 3.521 3.031 1.00 0.00 C ATOM 320 CZ TYR A 24 2.932 2.377 3.381 1.00 0.00 C ATOM 321 OH TYR A 24 1.911 2.438 4.275 1.00 0.00 O ATOM 0 H TYR A 24 3.525 4.099 -0.722 1.00 0.00 H new ATOM 0 HA TYR A 24 5.069 2.091 -2.234 1.00 0.00 H new ATOM 0 HB2 TYR A 24 6.038 1.282 -0.177 1.00 0.00 H new ATOM 0 HB3 TYR A 24 6.234 3.023 -0.116 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.360 0.143 1.243 1.00 0.00 H new ATOM 0 HD2 TYR A 24 5.077 4.356 1.610 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.650 0.275 3.024 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.594 4.430 3.607 1.00 0.00 H new ATOM 0 HH TYR A 24 1.262 1.730 4.079 1.00 0.00 H new ATOM 331 N ARG A 25 3.623 0.060 -1.240 1.00 0.00 N ATOM 332 CA ARG A 25 2.647 -1.050 -1.113 1.00 0.00 C ATOM 333 C ARG A 25 2.970 -2.080 0.000 1.00 0.00 C ATOM 334 O ARG A 25 3.554 -3.111 -0.298 1.00 0.00 O ATOM 335 CB ARG A 25 2.560 -1.821 -2.451 1.00 0.00 C ATOM 336 CG ARG A 25 2.226 -1.008 -3.701 1.00 0.00 C ATOM 337 CD ARG A 25 2.066 -1.978 -4.884 1.00 0.00 C ATOM 338 NE ARG A 25 2.107 -1.254 -6.161 1.00 0.00 N ATOM 339 CZ ARG A 25 3.198 -0.758 -6.722 1.00 0.00 C ATOM 340 NH1 ARG A 25 4.405 -1.128 -6.374 1.00 0.00 N ATOM 341 NH2 ARG A 25 3.103 0.168 -7.647 1.00 0.00 N ATOM 0 H ARG A 25 4.576 -0.286 -1.355 1.00 0.00 H new ATOM 0 HA ARG A 25 1.707 -0.569 -0.843 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.515 -2.320 -2.617 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.807 -2.602 -2.344 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.308 -0.440 -3.550 1.00 0.00 H new ATOM 0 HG3 ARG A 25 3.017 -0.287 -3.907 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.860 -2.724 -4.858 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.121 -2.514 -4.795 1.00 0.00 H new ATOM 0 HE ARG A 25 1.224 -1.123 -6.655 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.533 -1.827 -5.642 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.217 -0.718 -6.835 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.186 0.508 -7.936 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.946 0.548 -8.077 1.00 0.00 H new ATOM 355 N LYS A 26 2.572 -1.878 1.267 1.00 0.00 N ATOM 356 CA LYS A 26 2.735 -2.913 2.323 1.00 0.00 C ATOM 357 C LYS A 26 1.752 -4.067 2.118 1.00 0.00 C ATOM 358 O LYS A 26 0.590 -3.929 2.500 1.00 0.00 O ATOM 359 CB LYS A 26 2.546 -2.343 3.745 1.00 0.00 C ATOM 360 CG LYS A 26 3.839 -1.774 4.343 1.00 0.00 C ATOM 361 CD LYS A 26 3.540 -0.982 5.623 1.00 0.00 C ATOM 362 CE LYS A 26 4.813 -0.452 6.286 1.00 0.00 C ATOM 363 NZ LYS A 26 5.533 -1.508 7.036 1.00 0.00 N ATOM 0 H LYS A 26 2.136 -1.015 1.592 1.00 0.00 H new ATOM 0 HA LYS A 26 3.759 -3.277 2.232 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.790 -1.559 3.718 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.166 -3.129 4.398 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.531 -2.586 4.565 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.329 -1.127 3.615 1.00 0.00 H new ATOM 0 HD2 LYS A 26 2.881 -0.147 5.386 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.005 -1.620 6.326 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.472 -0.036 5.524 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.556 0.362 6.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.244 -1.070 7.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.856 -2.047 7.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.005 -2.149 6.367 1.00 0.00 H new ATOM 377 N MET A 27 2.201 -5.183 1.530 1.00 0.00 N ATOM 378 CA MET A 27 1.407 -6.418 1.443 1.00 0.00 C ATOM 379 C MET A 27 1.455 -7.233 2.746 1.00 0.00 C ATOM 380 O MET A 27 2.524 -7.667 3.173 1.00 0.00 O ATOM 381 CB MET A 27 1.871 -7.292 0.268 1.00 0.00 C ATOM 382 CG MET A 27 0.940 -7.124 -0.936 1.00 0.00 C ATOM 383 SD MET A 27 1.154 -8.341 -2.257 1.00 0.00 S ATOM 384 CE MET A 27 -0.033 -7.663 -3.444 1.00 0.00 C ATOM 0 H MET A 27 3.124 -5.257 1.101 1.00 0.00 H new ATOM 0 HA MET A 27 0.375 -6.111 1.275 1.00 0.00 H new ATOM 0 HB2 MET A 27 2.889 -7.021 -0.013 1.00 0.00 H new ATOM 0 HB3 MET A 27 1.893 -8.338 0.573 1.00 0.00 H new ATOM 0 HG2 MET A 27 -0.091 -7.170 -0.586 1.00 0.00 H new ATOM 0 HG3 MET A 27 1.090 -6.129 -1.354 1.00 0.00 H new ATOM 0 HE1 MET A 27 -0.047 -8.284 -4.340 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.027 -7.649 -2.997 1.00 0.00 H new ATOM 0 HE3 MET A 27 0.259 -6.647 -3.711 1.00 0.00 H new ATOM 394 N TRP A 28 0.282 -7.492 3.336 1.00 0.00 N ATOM 395 CA TRP A 28 0.095 -8.419 4.462 1.00 0.00 C ATOM 396 C TRP A 28 -1.331 -9.016 4.496 1.00 0.00 C ATOM 397 O TRP A 28 -1.851 -9.449 3.462 1.00 0.00 O ATOM 398 CB TRP A 28 0.577 -7.759 5.771 1.00 0.00 C ATOM 399 CG TRP A 28 0.063 -6.402 6.167 1.00 0.00 C ATOM 400 CD1 TRP A 28 -1.217 -5.956 6.102 1.00 0.00 C ATOM 401 CD2 TRP A 28 0.823 -5.318 6.788 1.00 0.00 C ATOM 402 NE1 TRP A 28 -1.289 -4.690 6.648 1.00 0.00 N ATOM 403 CE2 TRP A 28 -0.069 -4.257 7.109 1.00 0.00 C ATOM 404 CE3 TRP A 28 2.176 -5.138 7.160 1.00 0.00 C ATOM 405 CZ2 TRP A 28 0.337 -3.097 7.781 1.00 0.00 C ATOM 406 CZ3 TRP A 28 2.598 -3.991 7.854 1.00 0.00 C ATOM 407 CH2 TRP A 28 1.681 -2.972 8.175 1.00 0.00 C ATOM 0 H TRP A 28 -0.588 -7.051 3.036 1.00 0.00 H new ATOM 0 HA TRP A 28 0.726 -9.297 4.325 1.00 0.00 H new ATOM 0 HB2 TRP A 28 0.341 -8.444 6.585 1.00 0.00 H new ATOM 0 HB3 TRP A 28 1.664 -7.690 5.718 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.049 -6.506 5.688 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -2.147 -4.141 6.703 1.00 0.00 H new ATOM 0 HE3 TRP A 28 2.900 -5.898 6.905 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -0.372 -2.310 7.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 3.634 -3.890 8.143 1.00 0.00 H new ATOM 0 HH2 TRP A 28 2.008 -2.099 8.721 1.00 0.00 H new ATOM 418 N CYS A 29 -1.960 -9.137 5.672 1.00 0.00 N ATOM 419 CA CYS A 29 -3.356 -9.552 5.820 1.00 0.00 C ATOM 420 C CYS A 29 -4.060 -8.757 6.929 1.00 0.00 C ATOM 421 O CYS A 29 -3.405 -8.080 7.720 1.00 0.00 O ATOM 422 CB CYS A 29 -3.442 -11.065 6.087 1.00 0.00 C ATOM 423 SG CYS A 29 -4.800 -11.858 5.191 1.00 0.00 S ATOM 0 H CYS A 29 -1.502 -8.945 6.563 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.873 -9.338 4.885 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.501 -11.534 5.801 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.570 -11.234 7.156 1.00 0.00 H new ATOM 428 N ASP A 30 -5.387 -8.869 6.988 1.00 0.00 N ATOM 429 CA ASP A 30 -6.213 -8.375 8.094 1.00 0.00 C ATOM 430 C ASP A 30 -6.057 -9.295 9.326 1.00 0.00 C ATOM 431 O ASP A 30 -5.673 -10.458 9.189 1.00 0.00 O ATOM 432 CB ASP A 30 -7.670 -8.325 7.581 1.00 0.00 C ATOM 433 CG ASP A 30 -8.603 -7.434 8.404 1.00 0.00 C ATOM 434 OD1 ASP A 30 -9.292 -6.596 7.786 1.00 0.00 O ATOM 435 OD2 ASP A 30 -8.655 -7.640 9.637 1.00 0.00 O ATOM 0 H ASP A 30 -5.932 -9.316 6.251 1.00 0.00 H new ATOM 0 HA ASP A 30 -5.905 -7.380 8.414 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -7.667 -7.971 6.550 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -8.073 -9.338 7.569 1.00 0.00 H new ATOM 441 N ALA A 31 -6.458 -8.836 10.514 1.00 0.00 N ATOM 442 CA ALA A 31 -6.724 -9.702 11.665 1.00 0.00 C ATOM 443 C ALA A 31 -7.870 -10.692 11.378 1.00 0.00 C ATOM 444 O ALA A 31 -7.844 -11.818 11.864 1.00 0.00 O ATOM 445 CB ALA A 31 -7.042 -8.819 12.876 1.00 0.00 C ATOM 0 H ALA A 31 -6.608 -7.845 10.706 1.00 0.00 H new ATOM 0 HA ALA A 31 -5.840 -10.305 11.874 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -7.243 -9.449 13.743 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.191 -8.171 13.087 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -7.919 -8.208 12.661 1.00 0.00 H new ATOM 451 N PHE A 32 -8.838 -10.305 10.530 1.00 0.00 N ATOM 452 CA PHE A 32 -9.850 -11.203 9.966 1.00 0.00 C ATOM 453 C PHE A 32 -9.306 -12.157 8.876 1.00 0.00 C ATOM 454 O PHE A 32 -10.011 -13.088 8.500 1.00 0.00 O ATOM 455 CB PHE A 32 -10.993 -10.359 9.371 1.00 0.00 C ATOM 456 CG PHE A 32 -11.759 -9.497 10.361 1.00 0.00 C ATOM 457 CD1 PHE A 32 -12.529 -10.102 11.375 1.00 0.00 C ATOM 458 CD2 PHE A 32 -11.738 -8.092 10.256 1.00 0.00 C ATOM 459 CE1 PHE A 32 -13.260 -9.310 12.280 1.00 0.00 C ATOM 460 CE2 PHE A 32 -12.462 -7.299 11.163 1.00 0.00 C ATOM 461 CZ PHE A 32 -13.226 -7.908 12.177 1.00 0.00 C ATOM 0 H PHE A 32 -8.937 -9.340 10.214 1.00 0.00 H new ATOM 0 HA PHE A 32 -10.198 -11.834 10.784 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -10.578 -9.712 8.599 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -11.698 -11.030 8.880 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -12.558 -11.178 11.458 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -11.162 -7.621 9.473 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -13.848 -9.780 13.055 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -12.432 -6.222 11.082 1.00 0.00 H new ATOM 0 HZ PHE A 32 -13.784 -7.300 12.874 1.00 0.00 H new ATOM 471 N CYS A 33 -8.092 -11.904 8.357 1.00 0.00 N ATOM 472 CA CYS A 33 -7.463 -12.436 7.138 1.00 0.00 C ATOM 473 C CYS A 33 -8.421 -13.116 6.136 1.00 0.00 C ATOM 474 O CYS A 33 -8.337 -14.314 5.870 1.00 0.00 O ATOM 475 CB CYS A 33 -6.239 -13.287 7.508 1.00 0.00 C ATOM 476 SG CYS A 33 -5.100 -13.648 6.133 1.00 0.00 S ATOM 0 H CYS A 33 -7.464 -11.255 8.831 1.00 0.00 H new ATOM 0 HA CYS A 33 -7.121 -11.574 6.565 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.684 -12.774 8.293 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.586 -14.231 7.928 1.00 0.00 H new ATOM 481 N SER A 34 -9.339 -12.319 5.579 1.00 0.00 N ATOM 482 CA SER A 34 -10.423 -12.754 4.693 1.00 0.00 C ATOM 483 C SER A 34 -9.931 -13.377 3.376 1.00 0.00 C ATOM 484 O SER A 34 -8.823 -13.106 2.916 1.00 0.00 O ATOM 485 CB SER A 34 -11.306 -11.541 4.376 1.00 0.00 C ATOM 486 OG SER A 34 -11.674 -10.870 5.567 1.00 0.00 O ATOM 0 H SER A 34 -9.347 -11.312 5.740 1.00 0.00 H new ATOM 0 HA SER A 34 -10.975 -13.534 5.217 1.00 0.00 H new ATOM 0 HB2 SER A 34 -10.771 -10.857 3.717 1.00 0.00 H new ATOM 0 HB3 SER A 34 -12.200 -11.864 3.843 1.00 0.00 H new ATOM 0 HG SER A 34 -12.236 -10.098 5.347 1.00 0.00 H new ATOM 492 N SER A 35 -10.812 -14.140 2.708 1.00 0.00 N ATOM 493 CA SER A 35 -10.611 -14.852 1.430 1.00 0.00 C ATOM 494 C SER A 35 -10.442 -13.928 0.200 1.00 0.00 C ATOM 495 O SER A 35 -11.109 -14.093 -0.829 1.00 0.00 O ATOM 496 CB SER A 35 -11.766 -15.842 1.219 1.00 0.00 C ATOM 497 OG SER A 35 -11.920 -16.658 2.364 1.00 0.00 O ATOM 0 H SER A 35 -11.753 -14.288 3.072 1.00 0.00 H new ATOM 0 HA SER A 35 -9.662 -15.382 1.511 1.00 0.00 H new ATOM 0 HB2 SER A 35 -12.690 -15.299 1.023 1.00 0.00 H new ATOM 0 HB3 SER A 35 -11.569 -16.462 0.344 1.00 0.00 H new ATOM 0 HG SER A 35 -12.660 -17.285 2.222 1.00 0.00 H new ATOM 503 N ARG A 36 -9.543 -12.944 0.306 1.00 0.00 N ATOM 504 CA ARG A 36 -9.139 -11.933 -0.687 1.00 0.00 C ATOM 505 C ARG A 36 -7.618 -11.934 -0.938 1.00 0.00 C ATOM 506 O ARG A 36 -7.103 -11.079 -1.656 1.00 0.00 O ATOM 507 CB ARG A 36 -9.629 -10.537 -0.238 1.00 0.00 C ATOM 508 CG ARG A 36 -11.148 -10.365 -0.024 1.00 0.00 C ATOM 509 CD ARG A 36 -11.968 -10.386 -1.320 1.00 0.00 C ATOM 510 NE ARG A 36 -12.077 -11.739 -1.880 1.00 0.00 N ATOM 511 CZ ARG A 36 -12.506 -12.068 -3.083 1.00 0.00 C ATOM 512 NH1 ARG A 36 -12.937 -11.156 -3.912 1.00 0.00 N ATOM 513 NH2 ARG A 36 -12.490 -13.325 -3.455 1.00 0.00 N ATOM 0 H ARG A 36 -9.026 -12.820 1.176 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.608 -12.189 -1.637 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -9.124 -10.284 0.694 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.307 -9.809 -0.982 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -11.504 -11.159 0.632 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.327 -9.422 0.492 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.966 -9.993 -1.124 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -11.504 -9.726 -2.053 1.00 0.00 H new ATOM 0 HE ARG A 36 -11.790 -12.507 -1.273 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -12.945 -10.175 -3.632 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -13.266 -11.424 -4.839 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -12.147 -14.042 -2.815 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -12.820 -13.586 -4.384 1.00 0.00 H new ATOM 527 N GLY A 37 -6.887 -12.900 -0.371 1.00 0.00 N ATOM 528 CA GLY A 37 -5.467 -13.140 -0.638 1.00 0.00 C ATOM 529 C GLY A 37 -4.541 -12.248 0.188 1.00 0.00 C ATOM 530 O GLY A 37 -3.950 -12.709 1.169 1.00 0.00 O ATOM 0 H GLY A 37 -7.280 -13.555 0.306 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.236 -14.185 -0.429 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.270 -12.975 -1.697 1.00 0.00 H new ATOM 534 N LYS A 38 -4.385 -10.979 -0.213 1.00 0.00 N ATOM 535 CA LYS A 38 -3.451 -10.019 0.396 1.00 0.00 C ATOM 536 C LYS A 38 -4.112 -8.665 0.633 1.00 0.00 C ATOM 537 O LYS A 38 -4.686 -8.075 -0.284 1.00 0.00 O ATOM 538 CB LYS A 38 -2.166 -9.880 -0.459 1.00 0.00 C ATOM 539 CG LYS A 38 -0.891 -10.373 0.253 1.00 0.00 C ATOM 540 CD LYS A 38 -0.791 -11.903 0.398 1.00 0.00 C ATOM 541 CE LYS A 38 -0.577 -12.390 1.839 1.00 0.00 C ATOM 542 NZ LYS A 38 -1.751 -12.131 2.704 1.00 0.00 N ATOM 0 H LYS A 38 -4.916 -10.581 -0.987 1.00 0.00 H new ATOM 0 HA LYS A 38 -3.163 -10.410 1.372 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -2.294 -10.441 -1.385 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.036 -8.834 -0.735 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.021 -10.015 -0.298 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -0.847 -9.923 1.245 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.703 -12.353 0.007 1.00 0.00 H new ATOM 0 HD3 LYS A 38 0.032 -12.262 -0.220 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -0.365 -13.459 1.830 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.298 -11.895 2.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -1.653 -12.664 3.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -1.809 -11.114 2.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -2.617 -12.433 2.213 1.00 0.00 H new ATOM 556 N VAL A 39 -3.998 -8.166 1.864 1.00 0.00 N ATOM 557 CA VAL A 39 -4.280 -6.766 2.202 1.00 0.00 C ATOM 558 C VAL A 39 -3.060 -5.935 1.807 1.00 0.00 C ATOM 559 O VAL A 39 -1.930 -6.398 1.949 1.00 0.00 O ATOM 560 CB VAL A 39 -4.595 -6.628 3.707 1.00 0.00 C ATOM 561 CG1 VAL A 39 -4.659 -5.175 4.192 1.00 0.00 C ATOM 562 CG2 VAL A 39 -5.948 -7.287 4.004 1.00 0.00 C ATOM 0 H VAL A 39 -3.704 -8.726 2.664 1.00 0.00 H new ATOM 0 HA VAL A 39 -5.156 -6.409 1.661 1.00 0.00 H new ATOM 0 HB VAL A 39 -3.776 -7.116 4.236 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -4.884 -5.157 5.258 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -3.699 -4.690 4.016 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.439 -4.644 3.647 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.174 -7.192 5.066 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -6.728 -6.796 3.422 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.905 -8.343 3.736 1.00 0.00 H new ATOM 572 N VAL A 40 -3.294 -4.709 1.321 1.00 0.00 N ATOM 573 CA VAL A 40 -2.242 -3.779 0.894 1.00 0.00 C ATOM 574 C VAL A 40 -2.496 -2.411 1.527 1.00 0.00 C ATOM 575 O VAL A 40 -3.519 -1.788 1.222 1.00 0.00 O ATOM 576 CB VAL A 40 -2.145 -3.666 -0.639 1.00 0.00 C ATOM 577 CG1 VAL A 40 -0.814 -3.002 -1.034 1.00 0.00 C ATOM 578 CG2 VAL A 40 -2.251 -5.011 -1.373 1.00 0.00 C ATOM 0 H VAL A 40 -4.235 -4.330 1.212 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.283 -4.170 1.233 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.000 -3.062 -0.943 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -0.753 -2.926 -2.120 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.761 -2.005 -0.597 1.00 0.00 H new ATOM 0 HG13 VAL A 40 0.016 -3.604 -0.666 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.174 -4.846 -2.448 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.444 -5.668 -1.048 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.211 -5.475 -1.145 1.00 0.00 H new ATOM 588 N GLU A 41 -1.593 -1.943 2.394 1.00 0.00 N ATOM 589 CA GLU A 41 -1.752 -0.686 3.150 1.00 0.00 C ATOM 590 C GLU A 41 -0.822 0.427 2.639 1.00 0.00 C ATOM 591 O GLU A 41 0.268 0.658 3.170 1.00 0.00 O ATOM 592 CB GLU A 41 -1.676 -0.932 4.665 1.00 0.00 C ATOM 593 CG GLU A 41 -2.998 -1.562 5.139 1.00 0.00 C ATOM 594 CD GLU A 41 -3.070 -1.722 6.659 1.00 0.00 C ATOM 595 OE1 GLU A 41 -2.988 -0.695 7.363 1.00 0.00 O ATOM 596 OE2 GLU A 41 -3.213 -2.888 7.093 1.00 0.00 O ATOM 0 H GLU A 41 -0.719 -2.428 2.597 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.757 -0.306 2.964 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.840 -1.592 4.897 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.497 0.006 5.190 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -3.830 -0.943 4.804 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.118 -2.539 4.670 1.00 0.00 H new ATOM 604 N LEU A 42 -1.271 1.096 1.569 1.00 0.00 N ATOM 605 CA LEU A 42 -0.579 2.135 0.801 1.00 0.00 C ATOM 606 C LEU A 42 -0.309 3.399 1.647 1.00 0.00 C ATOM 607 O LEU A 42 -1.068 3.698 2.569 1.00 0.00 O ATOM 608 CB LEU A 42 -1.460 2.502 -0.416 1.00 0.00 C ATOM 609 CG LEU A 42 -1.902 1.352 -1.344 1.00 0.00 C ATOM 610 CD1 LEU A 42 -2.984 1.840 -2.311 1.00 0.00 C ATOM 611 CD2 LEU A 42 -0.759 0.787 -2.170 1.00 0.00 C ATOM 0 H LEU A 42 -2.199 0.909 1.190 1.00 0.00 H new ATOM 0 HA LEU A 42 0.389 1.748 0.483 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.356 2.999 -0.045 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.917 3.231 -1.018 1.00 0.00 H new ATOM 0 HG LEU A 42 -2.280 0.565 -0.692 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -3.288 1.019 -2.961 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.846 2.193 -1.745 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -2.589 2.656 -2.917 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.131 -0.019 -2.803 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.338 1.574 -2.795 1.00 0.00 H new ATOM 0 HD23 LEU A 42 0.013 0.399 -1.506 1.00 0.00 H new ATOM 623 N GLY A 43 0.725 4.177 1.289 1.00 0.00 N ATOM 624 CA GLY A 43 1.117 5.388 2.028 1.00 0.00 C ATOM 625 C GLY A 43 2.433 6.032 1.556 1.00 0.00 C ATOM 626 O GLY A 43 2.973 5.659 0.516 1.00 0.00 O ATOM 0 H GLY A 43 1.313 3.984 0.478 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.317 6.124 1.943 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.209 5.138 3.085 1.00 0.00 H new ATOM 630 N CYS A 44 2.939 6.998 2.343 1.00 0.00 N ATOM 631 CA CYS A 44 4.165 7.788 2.122 1.00 0.00 C ATOM 632 C CYS A 44 5.474 6.978 2.226 1.00 0.00 C ATOM 633 O CYS A 44 5.610 6.147 3.122 1.00 0.00 O ATOM 634 CB CYS A 44 4.178 8.943 3.148 1.00 0.00 C ATOM 635 SG CYS A 44 4.652 8.544 4.863 1.00 0.00 S ATOM 0 H CYS A 44 2.471 7.266 3.209 1.00 0.00 H new ATOM 0 HA CYS A 44 4.135 8.153 1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.859 9.711 2.781 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.182 9.385 3.169 1.00 0.00 H new ATOM 640 N ALA A 45 6.465 7.241 1.357 1.00 0.00 N ATOM 641 CA ALA A 45 7.805 6.648 1.454 1.00 0.00 C ATOM 642 C ALA A 45 8.936 7.561 0.942 1.00 0.00 C ATOM 643 O ALA A 45 8.733 8.411 0.072 1.00 0.00 O ATOM 644 CB ALA A 45 7.812 5.318 0.691 1.00 0.00 C ATOM 0 H ALA A 45 6.356 7.874 0.565 1.00 0.00 H new ATOM 0 HA ALA A 45 8.011 6.496 2.514 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.802 4.867 0.755 1.00 0.00 H new ATOM 0 HB2 ALA A 45 7.077 4.643 1.129 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.562 5.497 -0.355 1.00 0.00 H new ATOM 650 N ALA A 46 10.148 7.330 1.462 1.00 0.00 N ATOM 651 CA ALA A 46 11.418 7.921 1.019 1.00 0.00 C ATOM 652 C ALA A 46 12.312 6.894 0.298 1.00 0.00 C ATOM 653 O ALA A 46 13.034 7.234 -0.633 1.00 0.00 O ATOM 654 CB ALA A 46 12.146 8.487 2.246 1.00 0.00 C ATOM 0 H ALA A 46 10.276 6.691 2.246 1.00 0.00 H new ATOM 0 HA ALA A 46 11.203 8.714 0.302 1.00 0.00 H new ATOM 0 HB1 ALA A 46 13.092 8.930 1.935 1.00 0.00 H new ATOM 0 HB2 ALA A 46 11.526 9.249 2.718 1.00 0.00 H new ATOM 0 HB3 ALA A 46 12.338 7.684 2.958 1.00 0.00 H new ATOM 660 N THR A 47 12.225 5.623 0.703 1.00 0.00 N ATOM 661 CA THR A 47 12.833 4.437 0.090 1.00 0.00 C ATOM 662 C THR A 47 11.817 3.288 0.149 1.00 0.00 C ATOM 663 O THR A 47 10.845 3.384 0.897 1.00 0.00 O ATOM 664 CB THR A 47 14.128 4.032 0.826 1.00 0.00 C ATOM 665 OG1 THR A 47 13.850 3.706 2.169 1.00 0.00 O ATOM 666 CG2 THR A 47 15.197 5.127 0.834 1.00 0.00 C ATOM 0 H THR A 47 11.685 5.377 1.533 1.00 0.00 H new ATOM 0 HA THR A 47 13.096 4.661 -0.944 1.00 0.00 H new ATOM 0 HB THR A 47 14.515 3.176 0.274 1.00 0.00 H new ATOM 0 HG1 THR A 47 14.680 3.450 2.622 1.00 0.00 H new ATOM 0 HG21 THR A 47 16.078 4.771 1.368 1.00 0.00 H new ATOM 0 HG22 THR A 47 15.470 5.376 -0.191 1.00 0.00 H new ATOM 0 HG23 THR A 47 14.805 6.015 1.331 1.00 0.00 H new ATOM 674 N CYS A 48 12.006 2.221 -0.638 1.00 0.00 N ATOM 675 CA CYS A 48 11.073 1.091 -0.726 1.00 0.00 C ATOM 676 C CYS A 48 11.236 0.118 0.465 1.00 0.00 C ATOM 677 O CYS A 48 12.203 -0.648 0.469 1.00 0.00 O ATOM 678 CB CYS A 48 11.234 0.401 -2.085 1.00 0.00 C ATOM 679 SG CYS A 48 10.828 1.506 -3.466 1.00 0.00 S ATOM 0 H CYS A 48 12.823 2.117 -1.240 1.00 0.00 H new ATOM 0 HA CYS A 48 10.051 1.465 -0.658 1.00 0.00 H new ATOM 0 HB2 CYS A 48 12.260 0.049 -2.193 1.00 0.00 H new ATOM 0 HB3 CYS A 48 10.590 -0.478 -2.123 1.00 0.00 H new ATOM 684 N PRO A 49 10.352 0.126 1.489 1.00 0.00 N ATOM 685 CA PRO A 49 10.563 -0.521 2.798 1.00 0.00 C ATOM 686 C PRO A 49 10.637 -2.065 2.844 1.00 0.00 C ATOM 687 O PRO A 49 10.482 -2.629 3.929 1.00 0.00 O ATOM 688 CB PRO A 49 9.414 -0.031 3.696 1.00 0.00 C ATOM 689 CG PRO A 49 8.884 1.221 3.010 1.00 0.00 C ATOM 690 CD PRO A 49 9.106 0.892 1.543 1.00 0.00 C ATOM 0 HA PRO A 49 11.563 -0.234 3.123 1.00 0.00 H new ATOM 0 HB2 PRO A 49 8.636 -0.789 3.790 1.00 0.00 H new ATOM 0 HB3 PRO A 49 9.767 0.190 4.703 1.00 0.00 H new ATOM 0 HG2 PRO A 49 7.832 1.396 3.235 1.00 0.00 H new ATOM 0 HG3 PRO A 49 9.428 2.115 3.315 1.00 0.00 H new ATOM 0 HD2 PRO A 49 8.274 0.313 1.142 1.00 0.00 H new ATOM 0 HD3 PRO A 49 9.180 1.801 0.945 1.00 0.00 H new ATOM 698 N SER A 50 10.830 -2.769 1.720 1.00 0.00 N ATOM 699 CA SER A 50 10.666 -4.226 1.605 1.00 0.00 C ATOM 700 C SER A 50 11.422 -5.029 2.670 1.00 0.00 C ATOM 701 O SER A 50 12.556 -4.715 3.050 1.00 0.00 O ATOM 702 CB SER A 50 11.079 -4.716 0.213 1.00 0.00 C ATOM 703 OG SER A 50 10.044 -4.455 -0.715 1.00 0.00 O ATOM 0 H SER A 50 11.112 -2.330 0.843 1.00 0.00 H new ATOM 0 HA SER A 50 9.603 -4.405 1.770 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.996 -4.216 -0.101 1.00 0.00 H new ATOM 0 HB3 SER A 50 11.292 -5.785 0.242 1.00 0.00 H new ATOM 0 HG SER A 50 10.314 -4.769 -1.603 1.00 0.00 H new ATOM 709 N LYS A 51 10.785 -6.109 3.124 1.00 0.00 N ATOM 710 CA LYS A 51 11.347 -7.165 3.966 1.00 0.00 C ATOM 711 C LYS A 51 11.494 -8.438 3.111 1.00 0.00 C ATOM 712 O LYS A 51 11.591 -8.357 1.887 1.00 0.00 O ATOM 713 CB LYS A 51 10.463 -7.345 5.222 1.00 0.00 C ATOM 714 CG LYS A 51 10.198 -6.075 6.065 1.00 0.00 C ATOM 715 CD LYS A 51 11.363 -5.632 6.969 1.00 0.00 C ATOM 716 CE LYS A 51 12.514 -4.898 6.268 1.00 0.00 C ATOM 717 NZ LYS A 51 12.145 -3.530 5.835 1.00 0.00 N ATOM 0 H LYS A 51 9.805 -6.280 2.900 1.00 0.00 H new ATOM 0 HA LYS A 51 12.341 -6.910 4.334 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.502 -7.753 4.908 1.00 0.00 H new ATOM 0 HB3 LYS A 51 10.931 -8.090 5.865 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.951 -5.255 5.390 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.321 -6.249 6.689 1.00 0.00 H new ATOM 0 HD2 LYS A 51 10.965 -4.983 7.749 1.00 0.00 H new ATOM 0 HD3 LYS A 51 11.769 -6.514 7.464 1.00 0.00 H new ATOM 0 HE2 LYS A 51 13.368 -4.842 6.943 1.00 0.00 H new ATOM 0 HE3 LYS A 51 12.832 -5.475 5.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 13.002 -3.011 5.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 11.495 -3.586 5.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 11.679 -3.031 6.620 1.00 0.00 H new ATOM 731 N LYS A 52 11.629 -9.599 3.759 1.00 0.00 N ATOM 732 CA LYS A 52 11.803 -10.909 3.116 1.00 0.00 C ATOM 733 C LYS A 52 10.874 -12.012 3.665 1.00 0.00 C ATOM 734 O LYS A 52 10.269 -12.683 2.836 1.00 0.00 O ATOM 735 CB LYS A 52 13.285 -11.346 3.104 1.00 0.00 C ATOM 736 CG LYS A 52 14.135 -10.558 2.086 1.00 0.00 C ATOM 737 CD LYS A 52 14.768 -9.264 2.636 1.00 0.00 C ATOM 738 CE LYS A 52 14.802 -8.140 1.589 1.00 0.00 C ATOM 739 NZ LYS A 52 15.604 -8.506 0.399 1.00 0.00 N ATOM 0 H LYS A 52 11.620 -9.657 4.777 1.00 0.00 H new ATOM 0 HA LYS A 52 11.489 -10.769 2.082 1.00 0.00 H new ATOM 0 HB2 LYS A 52 13.706 -11.213 4.101 1.00 0.00 H new ATOM 0 HB3 LYS A 52 13.343 -12.409 2.872 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.930 -11.207 1.718 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.509 -10.304 1.230 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.205 -8.929 3.507 1.00 0.00 H new ATOM 0 HD3 LYS A 52 15.783 -9.474 2.974 1.00 0.00 H new ATOM 0 HE2 LYS A 52 13.784 -7.903 1.280 1.00 0.00 H new ATOM 0 HE3 LYS A 52 15.216 -7.238 2.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 15.612 -7.711 -0.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 16.578 -8.723 0.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 15.185 -9.341 -0.058 1.00 0.00 H new ATOM 753 N PRO A 53 10.705 -12.219 4.990 1.00 0.00 N ATOM 754 CA PRO A 53 9.875 -13.323 5.489 1.00 0.00 C ATOM 755 C PRO A 53 8.357 -13.117 5.334 1.00 0.00 C ATOM 756 O PRO A 53 7.617 -14.086 5.486 1.00 0.00 O ATOM 757 CB PRO A 53 10.278 -13.513 6.956 1.00 0.00 C ATOM 758 CG PRO A 53 10.784 -12.137 7.376 1.00 0.00 C ATOM 759 CD PRO A 53 11.416 -11.589 6.100 1.00 0.00 C ATOM 0 HA PRO A 53 10.059 -14.212 4.886 1.00 0.00 H new ATOM 0 HB2 PRO A 53 9.432 -13.831 7.565 1.00 0.00 H new ATOM 0 HB3 PRO A 53 11.052 -14.273 7.063 1.00 0.00 H new ATOM 0 HG2 PRO A 53 9.972 -11.500 7.728 1.00 0.00 H new ATOM 0 HG3 PRO A 53 11.510 -12.206 8.187 1.00 0.00 H new ATOM 0 HD2 PRO A 53 11.324 -10.504 6.055 1.00 0.00 H new ATOM 0 HD3 PRO A 53 12.480 -11.821 6.062 1.00 0.00 H new ATOM 767 N TYR A 54 7.882 -11.896 5.026 1.00 0.00 N ATOM 768 CA TYR A 54 6.470 -11.632 4.702 1.00 0.00 C ATOM 769 C TYR A 54 6.266 -10.341 3.883 1.00 0.00 C ATOM 770 O TYR A 54 5.581 -10.366 2.865 1.00 0.00 O ATOM 771 CB TYR A 54 5.608 -11.621 5.989 1.00 0.00 C ATOM 772 CG TYR A 54 5.810 -10.426 6.907 1.00 0.00 C ATOM 773 CD1 TYR A 54 6.967 -10.326 7.705 1.00 0.00 C ATOM 774 CD2 TYR A 54 4.866 -9.379 6.906 1.00 0.00 C ATOM 775 CE1 TYR A 54 7.222 -9.153 8.441 1.00 0.00 C ATOM 776 CE2 TYR A 54 5.108 -8.217 7.658 1.00 0.00 C ATOM 777 CZ TYR A 54 6.302 -8.083 8.393 1.00 0.00 C ATOM 778 OH TYR A 54 6.597 -6.892 8.981 1.00 0.00 O ATOM 0 H TYR A 54 8.470 -11.063 4.995 1.00 0.00 H new ATOM 0 HA TYR A 54 6.138 -12.450 4.063 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.557 -11.661 5.701 1.00 0.00 H new ATOM 0 HB3 TYR A 54 5.819 -12.529 6.553 1.00 0.00 H new ATOM 0 HD1 TYR A 54 7.661 -11.152 7.752 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.958 -9.470 6.328 1.00 0.00 H new ATOM 0 HE1 TYR A 54 8.117 -9.072 9.040 1.00 0.00 H new ATOM 0 HE2 TYR A 54 4.376 -7.423 7.672 1.00 0.00 H new ATOM 0 HH TYR A 54 5.939 -6.220 8.706 1.00 0.00 H new ATOM 788 N GLU A 55 6.827 -9.210 4.334 1.00 0.00 N ATOM 789 CA GLU A 55 6.492 -7.873 3.827 1.00 0.00 C ATOM 790 C GLU A 55 7.147 -7.542 2.471 1.00 0.00 C ATOM 791 O GLU A 55 8.253 -7.000 2.400 1.00 0.00 O ATOM 792 CB GLU A 55 6.805 -6.808 4.907 1.00 0.00 C ATOM 793 CG GLU A 55 5.618 -5.875 5.175 1.00 0.00 C ATOM 794 CD GLU A 55 5.967 -4.856 6.263 1.00 0.00 C ATOM 795 OE1 GLU A 55 5.822 -5.179 7.463 1.00 0.00 O ATOM 796 OE2 GLU A 55 6.381 -3.726 5.912 1.00 0.00 O ATOM 0 H GLU A 55 7.534 -9.198 5.069 1.00 0.00 H new ATOM 0 HA GLU A 55 5.421 -7.863 3.623 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.087 -7.308 5.834 1.00 0.00 H new ATOM 0 HB3 GLU A 55 7.664 -6.216 4.590 1.00 0.00 H new ATOM 0 HG2 GLU A 55 5.343 -5.355 4.257 1.00 0.00 H new ATOM 0 HG3 GLU A 55 4.751 -6.460 5.482 1.00 0.00 H new ATOM 804 N GLU A 56 6.440 -7.827 1.373 1.00 0.00 N ATOM 805 CA GLU A 56 6.629 -7.090 0.120 1.00 0.00 C ATOM 806 C GLU A 56 6.239 -5.622 0.343 1.00 0.00 C ATOM 807 O GLU A 56 5.127 -5.352 0.805 1.00 0.00 O ATOM 808 CB GLU A 56 5.811 -7.747 -1.009 1.00 0.00 C ATOM 809 CG GLU A 56 5.874 -7.017 -2.369 1.00 0.00 C ATOM 810 CD GLU A 56 4.834 -5.894 -2.562 1.00 0.00 C ATOM 811 OE1 GLU A 56 5.251 -4.765 -2.920 1.00 0.00 O ATOM 812 OE2 GLU A 56 3.627 -6.173 -2.446 1.00 0.00 O ATOM 0 H GLU A 56 5.733 -8.561 1.327 1.00 0.00 H new ATOM 0 HA GLU A 56 7.675 -7.121 -0.186 1.00 0.00 H new ATOM 0 HB2 GLU A 56 6.164 -8.769 -1.145 1.00 0.00 H new ATOM 0 HB3 GLU A 56 4.769 -7.809 -0.694 1.00 0.00 H new ATOM 0 HG2 GLU A 56 6.870 -6.592 -2.489 1.00 0.00 H new ATOM 0 HG3 GLU A 56 5.743 -7.752 -3.164 1.00 0.00 H new ATOM 820 N VAL A 57 7.166 -4.692 0.054 1.00 0.00 N ATOM 821 CA VAL A 57 6.903 -3.250 0.110 1.00 0.00 C ATOM 822 C VAL A 57 7.534 -2.503 -1.077 1.00 0.00 C ATOM 823 O VAL A 57 8.417 -1.655 -0.931 1.00 0.00 O ATOM 824 CB VAL A 57 7.252 -2.610 1.474 1.00 0.00 C ATOM 825 CG1 VAL A 57 6.351 -1.391 1.641 1.00 0.00 C ATOM 826 CG2 VAL A 57 7.024 -3.487 2.711 1.00 0.00 C ATOM 0 H VAL A 57 8.119 -4.923 -0.225 1.00 0.00 H new ATOM 0 HA VAL A 57 5.823 -3.139 0.015 1.00 0.00 H new ATOM 0 HB VAL A 57 8.322 -2.403 1.436 1.00 0.00 H new ATOM 0 HG11 VAL A 57 6.565 -0.908 2.594 1.00 0.00 H new ATOM 0 HG12 VAL A 57 6.535 -0.688 0.829 1.00 0.00 H new ATOM 0 HG13 VAL A 57 5.307 -1.704 1.620 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.303 -2.932 3.607 1.00 0.00 H new ATOM 0 HG22 VAL A 57 5.972 -3.766 2.770 1.00 0.00 H new ATOM 0 HG23 VAL A 57 7.634 -4.387 2.636 1.00 0.00 H new ATOM 836 N THR A 58 7.046 -2.821 -2.277 1.00 0.00 N ATOM 837 CA THR A 58 7.323 -2.106 -3.529 1.00 0.00 C ATOM 838 C THR A 58 6.705 -0.699 -3.547 1.00 0.00 C ATOM 839 O THR A 58 6.023 -0.271 -2.613 1.00 0.00 O ATOM 840 CB THR A 58 6.835 -2.905 -4.756 1.00 0.00 C ATOM 841 OG1 THR A 58 5.445 -3.143 -4.668 1.00 0.00 O ATOM 842 CG2 THR A 58 7.596 -4.218 -4.954 1.00 0.00 C ATOM 0 H THR A 58 6.421 -3.616 -2.411 1.00 0.00 H new ATOM 0 HA THR A 58 8.406 -1.999 -3.584 1.00 0.00 H new ATOM 0 HB THR A 58 7.040 -2.292 -5.633 1.00 0.00 H new ATOM 0 HG1 THR A 58 5.286 -3.977 -4.179 1.00 0.00 H new ATOM 0 HG21 THR A 58 7.208 -4.735 -5.832 1.00 0.00 H new ATOM 0 HG22 THR A 58 8.656 -4.006 -5.096 1.00 0.00 H new ATOM 0 HG23 THR A 58 7.467 -4.849 -4.075 1.00 0.00 H new ATOM 850 N CYS A 59 6.960 0.031 -4.637 1.00 0.00 N ATOM 851 CA CYS A 59 6.730 1.466 -4.771 1.00 0.00 C ATOM 852 C CYS A 59 6.013 1.842 -6.076 1.00 0.00 C ATOM 853 O CYS A 59 5.928 1.035 -7.008 1.00 0.00 O ATOM 854 CB CYS A 59 8.109 2.125 -4.713 1.00 0.00 C ATOM 855 SG CYS A 59 8.894 2.034 -3.085 1.00 0.00 S ATOM 0 H CYS A 59 7.349 -0.383 -5.484 1.00 0.00 H new ATOM 0 HA CYS A 59 6.072 1.807 -3.972 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.760 1.650 -5.447 1.00 0.00 H new ATOM 0 HB3 CYS A 59 8.014 3.172 -5.002 1.00 0.00 H new ATOM 860 N CYS A 60 5.579 3.104 -6.173 1.00 0.00 N ATOM 861 CA CYS A 60 5.516 3.798 -7.460 1.00 0.00 C ATOM 862 C CYS A 60 6.145 5.196 -7.335 1.00 0.00 C ATOM 863 O CYS A 60 6.002 5.853 -6.307 1.00 0.00 O ATOM 864 CB CYS A 60 4.088 3.849 -8.003 1.00 0.00 C ATOM 865 SG CYS A 60 4.077 4.034 -9.805 1.00 0.00 S ATOM 0 H CYS A 60 5.268 3.662 -5.378 1.00 0.00 H new ATOM 0 HA CYS A 60 6.097 3.234 -8.190 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.558 2.938 -7.725 1.00 0.00 H new ATOM 0 HB3 CYS A 60 3.552 4.681 -7.546 1.00 0.00 H new ATOM 870 N SER A 61 6.874 5.607 -8.378 1.00 0.00 N ATOM 871 CA SER A 61 7.775 6.764 -8.393 1.00 0.00 C ATOM 872 C SER A 61 7.152 8.054 -8.936 1.00 0.00 C ATOM 873 O SER A 61 7.811 9.092 -8.911 1.00 0.00 O ATOM 874 CB SER A 61 9.006 6.401 -9.231 1.00 0.00 C ATOM 875 OG SER A 61 8.602 5.897 -10.492 1.00 0.00 O ATOM 0 H SER A 61 6.851 5.121 -9.274 1.00 0.00 H new ATOM 0 HA SER A 61 8.029 6.978 -7.355 1.00 0.00 H new ATOM 0 HB2 SER A 61 9.636 7.280 -9.366 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.606 5.656 -8.708 1.00 0.00 H new ATOM 0 HG SER A 61 9.394 5.669 -11.022 1.00 0.00 H new ATOM 881 N THR A 62 5.904 8.016 -9.417 1.00 0.00 N ATOM 882 CA THR A 62 5.176 9.175 -9.953 1.00 0.00 C ATOM 883 C THR A 62 3.769 9.282 -9.345 1.00 0.00 C ATOM 884 O THR A 62 3.381 8.487 -8.486 1.00 0.00 O ATOM 885 CB THR A 62 5.139 9.162 -11.497 1.00 0.00 C ATOM 886 OG1 THR A 62 4.431 8.048 -11.977 1.00 0.00 O ATOM 887 CG2 THR A 62 6.529 9.138 -12.138 1.00 0.00 C ATOM 0 H THR A 62 5.357 7.156 -9.446 1.00 0.00 H new ATOM 0 HA THR A 62 5.723 10.070 -9.658 1.00 0.00 H new ATOM 0 HB THR A 62 4.642 10.092 -11.775 1.00 0.00 H new ATOM 0 HG1 THR A 62 4.134 7.499 -11.222 1.00 0.00 H new ATOM 0 HG21 THR A 62 6.429 9.130 -13.223 1.00 0.00 H new ATOM 0 HG22 THR A 62 7.086 10.023 -11.832 1.00 0.00 H new ATOM 0 HG23 THR A 62 7.063 8.244 -11.816 1.00 0.00 H new ATOM 895 N ASP A 63 3.023 10.319 -9.733 1.00 0.00 N ATOM 896 CA ASP A 63 1.719 10.635 -9.153 1.00 0.00 C ATOM 897 C ASP A 63 0.653 9.557 -9.461 1.00 0.00 C ATOM 898 O ASP A 63 0.691 8.885 -10.489 1.00 0.00 O ATOM 899 CB ASP A 63 1.308 12.037 -9.637 1.00 0.00 C ATOM 900 CG ASP A 63 0.142 12.637 -8.848 1.00 0.00 C ATOM 901 OD1 ASP A 63 -0.124 12.184 -7.710 1.00 0.00 O ATOM 902 OD2 ASP A 63 -0.561 13.515 -9.399 1.00 0.00 O ATOM 0 H ASP A 63 3.311 10.968 -10.465 1.00 0.00 H new ATOM 0 HA ASP A 63 1.795 10.637 -8.066 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.167 12.704 -9.565 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.034 11.983 -10.691 1.00 0.00 H new ATOM 908 N LYS A 64 -0.321 9.416 -8.548 1.00 0.00 N ATOM 909 CA LYS A 64 -1.437 8.437 -8.463 1.00 0.00 C ATOM 910 C LYS A 64 -1.110 6.938 -8.627 1.00 0.00 C ATOM 911 O LYS A 64 -1.881 6.138 -8.098 1.00 0.00 O ATOM 912 CB LYS A 64 -2.611 8.832 -9.400 1.00 0.00 C ATOM 913 CG LYS A 64 -3.586 9.910 -8.871 1.00 0.00 C ATOM 914 CD LYS A 64 -2.826 11.177 -8.492 1.00 0.00 C ATOM 915 CE LYS A 64 -3.614 12.426 -8.124 1.00 0.00 C ATOM 916 NZ LYS A 64 -2.639 13.492 -7.782 1.00 0.00 N ATOM 0 H LYS A 64 -0.357 10.057 -7.755 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.720 8.517 -7.413 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -2.191 9.185 -10.342 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -3.186 7.933 -9.624 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -4.331 10.140 -9.632 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -4.124 9.528 -8.003 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -2.181 10.934 -7.648 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -2.175 11.433 -9.328 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -4.246 12.738 -8.956 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -4.274 12.227 -7.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -3.143 14.308 -7.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -1.958 13.129 -7.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -2.131 13.787 -8.641 1.00 0.00 H new ATOM 930 N CYS A 65 -0.014 6.532 -9.281 1.00 0.00 N ATOM 931 CA CYS A 65 0.315 5.161 -9.711 1.00 0.00 C ATOM 932 C CYS A 65 0.669 4.150 -8.596 1.00 0.00 C ATOM 933 O CYS A 65 1.037 3.008 -8.872 1.00 0.00 O ATOM 934 CB CYS A 65 1.431 5.241 -10.758 1.00 0.00 C ATOM 935 SG CYS A 65 3.062 5.758 -10.162 1.00 0.00 S ATOM 0 H CYS A 65 0.717 7.194 -9.542 1.00 0.00 H new ATOM 0 HA CYS A 65 -0.606 4.749 -10.124 1.00 0.00 H new ATOM 0 HB2 CYS A 65 1.533 4.261 -11.224 1.00 0.00 H new ATOM 0 HB3 CYS A 65 1.117 5.934 -11.539 1.00 0.00 H new ATOM 940 N ASN A 66 0.512 4.538 -7.328 1.00 0.00 N ATOM 941 CA ASN A 66 0.782 3.743 -6.135 1.00 0.00 C ATOM 942 C ASN A 66 0.208 2.299 -6.102 1.00 0.00 C ATOM 943 O ASN A 66 0.934 1.440 -5.599 1.00 0.00 O ATOM 944 CB ASN A 66 0.285 4.556 -4.926 1.00 0.00 C ATOM 945 CG ASN A 66 0.756 4.102 -3.547 1.00 0.00 C ATOM 946 OD1 ASN A 66 0.406 4.718 -2.559 1.00 0.00 O ATOM 947 ND2 ASN A 66 1.531 3.045 -3.434 1.00 0.00 N ATOM 0 H ASN A 66 0.173 5.472 -7.097 1.00 0.00 H new ATOM 0 HA ASN A 66 1.858 3.566 -6.121 1.00 0.00 H new ATOM 0 HB2 ASN A 66 0.592 5.593 -5.065 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -0.805 4.543 -4.933 1.00 0.00 H new ATOM 0 HD21 ASN A 66 1.842 2.737 -2.513 1.00 0.00 H new ATOM 0 HD22 ASN A 66 1.820 2.533 -4.268 1.00 0.00 H new ATOM 954 N PRO A 67 -1.052 2.008 -6.499 1.00 0.00 N ATOM 955 CA PRO A 67 -1.766 0.812 -6.032 1.00 0.00 C ATOM 956 C PRO A 67 -1.413 -0.502 -6.778 1.00 0.00 C ATOM 957 O PRO A 67 -0.338 -0.658 -7.354 1.00 0.00 O ATOM 958 CB PRO A 67 -3.247 1.217 -6.107 1.00 0.00 C ATOM 959 CG PRO A 67 -3.288 2.092 -7.350 1.00 0.00 C ATOM 960 CD PRO A 67 -1.994 2.885 -7.196 1.00 0.00 C ATOM 0 HA PRO A 67 -1.468 0.537 -5.020 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -3.900 0.350 -6.200 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -3.564 1.761 -5.217 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -3.303 1.503 -8.267 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.166 2.737 -7.370 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -1.602 3.181 -8.169 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -2.165 3.800 -6.629 1.00 0.00 H new ATOM 968 N HIS A 68 -2.313 -1.484 -6.655 1.00 0.00 N ATOM 969 CA HIS A 68 -2.249 -2.918 -6.981 1.00 0.00 C ATOM 970 C HIS A 68 -3.442 -3.311 -7.901 1.00 0.00 C ATOM 971 O HIS A 68 -4.165 -2.406 -8.337 1.00 0.00 O ATOM 972 CB HIS A 68 -2.233 -3.651 -5.615 1.00 0.00 C ATOM 973 CG HIS A 68 -3.313 -3.234 -4.634 1.00 0.00 C ATOM 974 ND1 HIS A 68 -4.528 -3.861 -4.438 1.00 0.00 N ATOM 975 CD2 HIS A 68 -3.218 -2.215 -3.729 1.00 0.00 C ATOM 976 CE1 HIS A 68 -5.155 -3.235 -3.419 1.00 0.00 C ATOM 977 NE2 HIS A 68 -4.386 -2.216 -2.986 1.00 0.00 N ATOM 0 H HIS A 68 -3.231 -1.262 -6.271 1.00 0.00 H new ATOM 0 HA HIS A 68 -1.361 -3.195 -7.549 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -2.326 -4.722 -5.796 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -1.261 -3.490 -5.148 1.00 0.00 H new ATOM 0 HD1 HIS A 68 -4.887 -4.655 -4.968 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -2.387 -1.535 -3.615 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -6.119 -3.507 -3.015 1.00 0.00 H new ATOM 986 N PRO A 69 -3.714 -4.604 -8.204 1.00 0.00 N ATOM 987 CA PRO A 69 -5.051 -5.052 -8.636 1.00 0.00 C ATOM 988 C PRO A 69 -6.084 -4.958 -7.490 1.00 0.00 C ATOM 989 O PRO A 69 -5.754 -5.267 -6.345 1.00 0.00 O ATOM 990 CB PRO A 69 -4.866 -6.503 -9.103 1.00 0.00 C ATOM 991 CG PRO A 69 -3.620 -6.979 -8.354 1.00 0.00 C ATOM 992 CD PRO A 69 -2.767 -5.712 -8.289 1.00 0.00 C ATOM 0 HA PRO A 69 -5.442 -4.419 -9.432 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -5.735 -7.114 -8.860 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -4.728 -6.560 -10.183 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -3.863 -7.356 -7.360 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -3.111 -7.784 -8.884 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -2.105 -5.729 -7.423 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -2.134 -5.620 -9.172 1.00 0.00 H new ATOM 1000 N LYS A 70 -7.314 -4.504 -7.791 1.00 0.00 N ATOM 1001 CA LYS A 70 -8.433 -4.296 -6.839 1.00 0.00 C ATOM 1002 C LYS A 70 -9.784 -4.067 -7.529 1.00 0.00 C ATOM 1003 O LYS A 70 -10.711 -4.845 -7.329 1.00 0.00 O ATOM 1004 CB LYS A 70 -8.149 -3.199 -5.771 1.00 0.00 C ATOM 1005 CG LYS A 70 -7.933 -1.724 -6.187 1.00 0.00 C ATOM 1006 CD LYS A 70 -6.801 -1.560 -7.197 1.00 0.00 C ATOM 1007 CE LYS A 70 -6.420 -0.120 -7.549 1.00 0.00 C ATOM 1008 NZ LYS A 70 -5.664 -0.111 -8.825 1.00 0.00 N ATOM 0 H LYS A 70 -7.572 -4.259 -8.747 1.00 0.00 H new ATOM 0 HA LYS A 70 -8.507 -5.242 -6.302 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -8.981 -3.214 -5.067 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -7.261 -3.510 -5.221 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -8.856 -1.332 -6.614 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -7.714 -1.129 -5.301 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -5.917 -2.064 -6.807 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -7.082 -2.075 -8.115 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -7.316 0.494 -7.640 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -5.816 0.314 -6.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -5.217 0.819 -8.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -4.930 -0.848 -8.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -6.314 -0.298 -9.615 1.00 0.00 H new ATOM 1022 N GLN A 71 -9.908 -3.000 -8.326 1.00 0.00 N ATOM 1023 CA GLN A 71 -11.159 -2.569 -8.962 1.00 0.00 C ATOM 1024 C GLN A 71 -11.521 -3.456 -10.162 1.00 0.00 C ATOM 1025 O GLN A 71 -11.379 -3.067 -11.322 1.00 0.00 O ATOM 1026 CB GLN A 71 -11.066 -1.076 -9.335 1.00 0.00 C ATOM 1027 CG GLN A 71 -11.197 -0.175 -8.084 1.00 0.00 C ATOM 1028 CD GLN A 71 -10.175 0.958 -7.990 1.00 0.00 C ATOM 1029 OE1 GLN A 71 -9.168 1.016 -8.685 1.00 0.00 O ATOM 1030 NE2 GLN A 71 -10.355 1.863 -7.046 1.00 0.00 N ATOM 0 H GLN A 71 -9.119 -2.395 -8.553 1.00 0.00 H new ATOM 0 HA GLN A 71 -11.976 -2.686 -8.250 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -10.114 -0.881 -9.828 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -11.852 -0.828 -10.049 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -12.198 0.257 -8.070 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -11.107 -0.799 -7.195 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -11.188 1.829 -6.459 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -9.661 2.597 -6.904 1.00 0.00 H new ATOM 1039 N ARG A 72 -12.015 -4.660 -9.858 1.00 0.00 N ATOM 1040 CA ARG A 72 -12.616 -5.612 -10.793 1.00 0.00 C ATOM 1041 C ARG A 72 -13.791 -6.317 -10.099 1.00 0.00 C ATOM 1042 O ARG A 72 -13.676 -6.626 -8.911 1.00 0.00 O ATOM 1043 CB ARG A 72 -11.524 -6.610 -11.234 1.00 0.00 C ATOM 1044 CG ARG A 72 -12.033 -7.641 -12.251 1.00 0.00 C ATOM 1045 CD ARG A 72 -10.938 -8.632 -12.662 1.00 0.00 C ATOM 1046 NE ARG A 72 -11.506 -9.705 -13.496 1.00 0.00 N ATOM 1047 CZ ARG A 72 -10.854 -10.721 -14.052 1.00 0.00 C ATOM 1048 NH1 ARG A 72 -9.557 -10.863 -13.928 1.00 0.00 N ATOM 1049 NH2 ARG A 72 -11.512 -11.620 -14.743 1.00 0.00 N ATOM 0 H ARG A 72 -12.005 -5.014 -8.902 1.00 0.00 H new ATOM 0 HA ARG A 72 -13.005 -5.111 -11.680 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -10.690 -6.059 -11.669 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -11.140 -7.131 -10.357 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -12.874 -8.187 -11.824 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -12.405 -7.124 -13.136 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -10.154 -8.111 -13.212 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -10.473 -9.060 -11.774 1.00 0.00 H new ATOM 0 HE ARG A 72 -12.511 -9.664 -13.666 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -9.018 -10.182 -13.392 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -9.086 -11.654 -14.367 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -12.523 -11.539 -14.853 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -11.013 -12.400 -15.170 1.00 0.00 H new ATOM 1063 N PRO A 73 -14.891 -6.643 -10.810 1.00 0.00 N ATOM 1064 CA PRO A 73 -15.927 -7.538 -10.295 1.00 0.00 C ATOM 1065 C PRO A 73 -15.353 -8.947 -10.054 1.00 0.00 C ATOM 1066 O PRO A 73 -15.200 -9.739 -10.982 1.00 0.00 O ATOM 1067 CB PRO A 73 -17.059 -7.509 -11.329 1.00 0.00 C ATOM 1068 CG PRO A 73 -16.360 -7.108 -12.627 1.00 0.00 C ATOM 1069 CD PRO A 73 -15.242 -6.188 -12.148 1.00 0.00 C ATOM 0 HA PRO A 73 -16.309 -7.221 -9.325 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -17.543 -8.482 -11.420 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -17.833 -6.793 -11.054 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -15.968 -7.975 -13.158 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -17.039 -6.596 -13.309 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -14.382 -6.240 -12.815 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -15.572 -5.149 -12.133 1.00 0.00 H new ATOM 1077 N GLY A 74 -14.998 -9.236 -8.797 1.00 0.00 N ATOM 1078 CA GLY A 74 -14.415 -10.508 -8.375 1.00 0.00 C ATOM 1079 C GLY A 74 -14.898 -10.911 -6.992 1.00 0.00 C ATOM 1080 O GLY A 74 -14.145 -11.558 -6.258 1.00 0.00 O ATOM 0 H GLY A 74 -15.112 -8.574 -8.029 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -14.676 -11.285 -9.093 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -13.328 -10.428 -8.373 1.00 0.00 H new TER 1084 GLY A 74 ATOM 1085 N HIS B 1 -15.146 -4.869 4.428 1.00 0.00 N ATOM 1086 CA HIS B 1 -14.555 -3.540 4.462 1.00 0.00 C ATOM 1087 C HIS B 1 -13.035 -3.658 4.543 1.00 0.00 C ATOM 1088 O HIS B 1 -12.476 -3.846 5.622 1.00 0.00 O ATOM 1089 CB HIS B 1 -15.147 -2.717 5.608 1.00 0.00 C ATOM 1090 CG HIS B 1 -14.278 -1.562 6.048 1.00 0.00 C ATOM 1091 ND1 HIS B 1 -13.963 -1.321 7.373 1.00 0.00 N ATOM 1092 CD2 HIS B 1 -13.661 -0.586 5.323 1.00 0.00 C ATOM 1093 CE1 HIS B 1 -13.189 -0.250 7.433 1.00 0.00 C ATOM 1094 NE2 HIS B 1 -13.006 0.206 6.163 1.00 0.00 N ATOM 0 H1 HIS B 1 -16.182 -4.790 4.475 1.00 0.00 H new ATOM 0 H2 HIS B 1 -14.875 -5.347 3.545 1.00 0.00 H new ATOM 0 H3 HIS B 1 -14.804 -5.422 5.240 1.00 0.00 H new ATOM 0 HA HIS B 1 -14.794 -3.005 3.543 1.00 0.00 H new ATOM 0 HB2 HIS B 1 -16.119 -2.331 5.300 1.00 0.00 H new ATOM 0 HB3 HIS B 1 -15.321 -3.373 6.461 1.00 0.00 H new ATOM 0 HD2 HIS B 1 -13.699 -0.476 4.249 1.00 0.00 H new ATOM 0 HE1 HIS B 1 -12.775 0.186 8.330 1.00 0.00 H new ATOM 0 HE2 HIS B 1 -12.455 1.023 5.900 1.00 0.00 H new ATOM 1105 N ARG B 2 -12.402 -3.539 3.382 1.00 0.00 N ATOM 1106 CA ARG B 2 -10.953 -3.629 3.306 1.00 0.00 C ATOM 1107 C ARG B 2 -10.473 -3.281 1.897 1.00 0.00 C ATOM 1108 O ARG B 2 -11.277 -3.192 0.968 1.00 0.00 O ATOM 1109 CB ARG B 2 -10.470 -5.034 3.671 1.00 0.00 C ATOM 1110 CG ARG B 2 -9.906 -5.070 5.092 1.00 0.00 C ATOM 1111 CD ARG B 2 -8.388 -5.259 5.076 1.00 0.00 C ATOM 1112 NE ARG B 2 -7.799 -4.747 6.336 1.00 0.00 N ATOM 1113 CZ ARG B 2 -7.889 -3.463 6.739 1.00 0.00 C ATOM 1114 NH1 ARG B 2 -8.545 -2.549 5.994 1.00 0.00 N ATOM 1115 NH2 ARG B 2 -7.327 -3.114 7.882 1.00 0.00 N ATOM 0 H ARG B 2 -12.867 -3.381 2.488 1.00 0.00 H new ATOM 0 HA ARG B 2 -10.538 -2.918 4.020 1.00 0.00 H new ATOM 0 HB2 ARG B 2 -11.297 -5.740 3.586 1.00 0.00 H new ATOM 0 HB3 ARG B 2 -9.704 -5.354 2.964 1.00 0.00 H new ATOM 0 HG2 ARG B 2 -10.155 -4.143 5.609 1.00 0.00 H new ATOM 0 HG3 ARG B 2 -10.371 -5.882 5.651 1.00 0.00 H new ATOM 0 HD2 ARG B 2 -8.146 -6.315 4.955 1.00 0.00 H new ATOM 0 HD3 ARG B 2 -7.957 -4.734 4.224 1.00 0.00 H new ATOM 0 HE ARG B 2 -7.296 -5.404 6.933 1.00 0.00 H new ATOM 0 HH11 ARG B 2 -8.981 -2.826 5.114 1.00 0.00 H new ATOM 0 HH12 ARG B 2 -8.605 -1.581 6.311 1.00 0.00 H new ATOM 0 HH21 ARG B 2 -6.836 -3.811 8.443 1.00 0.00 H new ATOM 0 HH22 ARG B 2 -7.384 -2.148 8.204 1.00 0.00 H new ATOM 1129 N TYR B 3 -9.167 -3.091 1.780 1.00 0.00 N ATOM 1130 CA TYR B 3 -8.570 -2.754 0.500 1.00 0.00 C ATOM 1131 C TYR B 3 -7.608 -3.848 0.036 1.00 0.00 C ATOM 1132 O TYR B 3 -6.473 -3.564 -0.341 1.00 0.00 O ATOM 1133 CB TYR B 3 -7.785 -1.462 0.730 1.00 0.00 C ATOM 1134 CG TYR B 3 -8.028 -0.820 2.095 1.00 0.00 C ATOM 1135 CD1 TYR B 3 -7.328 -1.262 3.200 1.00 0.00 C ATOM 1136 CD2 TYR B 3 -8.945 0.204 2.223 1.00 0.00 C ATOM 1137 CE1 TYR B 3 -7.555 -0.658 4.487 1.00 0.00 C ATOM 1138 CE2 TYR B 3 -9.172 0.807 3.512 1.00 0.00 C ATOM 1139 CZ TYR B 3 -8.470 0.348 4.577 1.00 0.00 C ATOM 1140 OH TYR B 3 -8.681 0.920 5.792 1.00 0.00 O ATOM 0 H TYR B 3 -8.505 -3.164 2.552 1.00 0.00 H new ATOM 0 HA TYR B 3 -9.339 -2.646 -0.265 1.00 0.00 H new ATOM 0 HB2 TYR B 3 -6.721 -1.672 0.623 1.00 0.00 H new ATOM 0 HB3 TYR B 3 -8.048 -0.746 -0.049 1.00 0.00 H new ATOM 0 HD1 TYR B 3 -6.609 -2.062 3.099 1.00 0.00 H new ATOM 0 HD2 TYR B 3 -9.491 0.552 1.359 1.00 0.00 H new ATOM 0 HE1 TYR B 3 -7.014 -0.994 5.359 1.00 0.00 H new ATOM 0 HE2 TYR B 3 -9.887 1.608 3.627 1.00 0.00 H new ATOM 1150 N TYR B 4 -8.097 -5.081 0.081 1.00 0.00 N ATOM 1151 CA TYR B 4 -7.292 -6.217 -0.326 1.00 0.00 C ATOM 1152 C TYR B 4 -6.836 -6.074 -1.781 1.00 0.00 C ATOM 1153 O TYR B 4 -6.921 -4.990 -2.355 1.00 0.00 O ATOM 1154 CB TYR B 4 -8.204 -7.441 -0.211 1.00 0.00 C ATOM 1155 CG TYR B 4 -7.974 -8.271 1.051 1.00 0.00 C ATOM 1156 CD1 TYR B 4 -8.635 -7.949 2.221 1.00 0.00 C ATOM 1157 CD2 TYR B 4 -7.109 -9.347 1.020 1.00 0.00 C ATOM 1158 CE1 TYR B 4 -8.415 -8.732 3.410 1.00 0.00 C ATOM 1159 CE2 TYR B 4 -6.892 -10.128 2.212 1.00 0.00 C ATOM 1160 CZ TYR B 4 -7.557 -9.783 3.348 1.00 0.00 C ATOM 1161 OH TYR B 4 -7.352 -10.523 4.470 1.00 0.00 O ATOM 0 H TYR B 4 -9.039 -5.315 0.393 1.00 0.00 H new ATOM 0 HA TYR B 4 -6.400 -6.297 0.295 1.00 0.00 H new ATOM 0 HB2 TYR B 4 -9.243 -7.111 -0.232 1.00 0.00 H new ATOM 0 HB3 TYR B 4 -8.054 -8.076 -1.084 1.00 0.00 H new ATOM 0 HD1 TYR B 4 -9.316 -7.111 2.244 1.00 0.00 H new ATOM 0 HD2 TYR B 4 -6.596 -9.603 0.105 1.00 0.00 H new ATOM 0 HE1 TYR B 4 -8.922 -8.488 4.332 1.00 0.00 H new ATOM 0 HE2 TYR B 4 -6.215 -10.970 2.204 1.00 0.00 H new ATOM 0 HH TYR B 4 -6.539 -11.059 4.364 1.00 0.00 H new ATOM 1171 N GLU B 5 -6.362 -7.182 -2.333 1.00 0.00 N ATOM 1172 CA GLU B 5 -5.891 -7.190 -3.706 1.00 0.00 C ATOM 1173 C GLU B 5 -6.894 -7.919 -4.606 1.00 0.00 C ATOM 1174 O GLU B 5 -6.504 -8.663 -5.499 1.00 0.00 O ATOM 1175 CB GLU B 5 -4.502 -7.829 -3.806 1.00 0.00 C ATOM 1176 CG GLU B 5 -4.602 -9.357 -3.803 1.00 0.00 C ATOM 1177 CD GLU B 5 -3.910 -9.951 -5.031 1.00 0.00 C ATOM 1178 OE1 GLU B 5 -2.680 -10.090 -5.046 1.00 0.00 O ATOM 1179 OE2 GLU B 5 -4.703 -10.275 -5.995 1.00 0.00 O ATOM 0 H GLU B 5 -6.295 -8.080 -1.853 1.00 0.00 H new ATOM 0 HA GLU B 5 -5.807 -6.158 -4.047 1.00 0.00 H new ATOM 0 HB2 GLU B 5 -4.008 -7.495 -4.718 1.00 0.00 H new ATOM 0 HB3 GLU B 5 -3.885 -7.499 -2.970 1.00 0.00 H new ATOM 0 HG2 GLU B 5 -4.146 -9.754 -2.896 1.00 0.00 H new ATOM 0 HG3 GLU B 5 -5.650 -9.657 -3.790 1.00 0.00 H new ATOM 1187 N SER B 6 -8.168 -7.671 -4.335 1.00 0.00 N ATOM 1188 CA SER B 6 -9.230 -8.293 -5.109 1.00 0.00 C ATOM 1189 C SER B 6 -10.439 -7.360 -5.178 1.00 0.00 C ATOM 1190 O SER B 6 -11.420 -7.659 -5.859 1.00 0.00 O ATOM 1191 CB SER B 6 -9.633 -9.641 -4.507 1.00 0.00 C ATOM 1192 OG SER B 6 -10.857 -10.123 -5.053 1.00 0.00 O ATOM 0 H SER B 6 -8.488 -7.049 -3.592 1.00 0.00 H new ATOM 0 HA SER B 6 -8.859 -8.473 -6.118 1.00 0.00 H new ATOM 0 HB2 SER B 6 -8.843 -10.370 -4.688 1.00 0.00 H new ATOM 0 HB3 SER B 6 -9.732 -9.541 -3.426 1.00 0.00 H new ATOM 0 HG SER B 6 -11.270 -9.422 -5.599 1.00 0.00 H new ATOM 1198 N SER B 7 -10.331 -6.247 -4.468 1.00 0.00 N ATOM 1199 CA SER B 7 -11.406 -5.268 -4.442 1.00 0.00 C ATOM 1200 C SER B 7 -10.953 -4.015 -3.689 1.00 0.00 C ATOM 1201 O SER B 7 -9.924 -4.029 -3.013 1.00 0.00 O ATOM 1202 CB SER B 7 -12.664 -5.849 -3.794 1.00 0.00 C ATOM 1203 OG SER B 7 -13.636 -4.845 -3.518 1.00 0.00 O ATOM 0 H SER B 7 -9.516 -6.001 -3.906 1.00 0.00 H new ATOM 0 HA SER B 7 -11.650 -5.000 -5.470 1.00 0.00 H new ATOM 0 HB2 SER B 7 -13.097 -6.601 -4.454 1.00 0.00 H new ATOM 0 HB3 SER B 7 -12.393 -6.356 -2.868 1.00 0.00 H new ATOM 0 HG SER B 7 -13.944 -4.448 -4.359 1.00 0.00 H new ATOM 1209 N LEU B 8 -11.740 -2.960 -3.835 1.00 0.00 N ATOM 1210 CA LEU B 8 -11.434 -1.701 -3.179 1.00 0.00 C ATOM 1211 C LEU B 8 -12.642 -1.253 -2.352 1.00 0.00 C ATOM 1212 O LEU B 8 -12.500 -0.486 -1.402 1.00 0.00 O ATOM 1213 CB LEU B 8 -10.969 -0.663 -4.202 1.00 0.00 C ATOM 1214 CG LEU B 8 -10.157 0.511 -3.647 1.00 0.00 C ATOM 1215 CD1 LEU B 8 -11.074 1.547 -2.995 1.00 0.00 C ATOM 1216 CD2 LEU B 8 -9.072 0.021 -2.688 1.00 0.00 C ATOM 0 H LEU B 8 -12.590 -2.951 -4.399 1.00 0.00 H new ATOM 0 HA LEU B 8 -10.602 -1.826 -2.485 1.00 0.00 H new ATOM 0 HB2 LEU B 8 -10.368 -1.170 -4.957 1.00 0.00 H new ATOM 0 HB3 LEU B 8 -11.847 -0.264 -4.710 1.00 0.00 H new ATOM 0 HG LEU B 8 -9.652 1.004 -4.478 1.00 0.00 H new ATOM 0 HD11 LEU B 8 -10.475 2.371 -2.608 1.00 0.00 H new ATOM 0 HD12 LEU B 8 -11.778 1.927 -3.735 1.00 0.00 H new ATOM 0 HD13 LEU B 8 -11.623 1.083 -2.176 1.00 0.00 H new ATOM 0 HD21 LEU B 8 -8.510 0.874 -2.308 1.00 0.00 H new ATOM 0 HD22 LEU B 8 -9.535 -0.509 -1.855 1.00 0.00 H new ATOM 0 HD23 LEU B 8 -8.397 -0.652 -3.216 1.00 0.00 H new ATOM 1228 N GLU B 9 -13.803 -1.755 -2.745 1.00 0.00 N ATOM 1229 CA GLU B 9 -15.037 -1.415 -2.051 1.00 0.00 C ATOM 1230 C GLU B 9 -15.217 -2.308 -0.822 1.00 0.00 C ATOM 1231 O GLU B 9 -14.860 -3.483 -0.845 1.00 0.00 O ATOM 1232 CB GLU B 9 -16.241 -1.526 -2.990 1.00 0.00 C ATOM 1233 CG GLU B 9 -15.940 -0.879 -4.344 1.00 0.00 C ATOM 1234 CD GLU B 9 -15.592 0.601 -4.178 1.00 0.00 C ATOM 1235 OE1 GLU B 9 -14.404 0.963 -4.184 1.00 0.00 O ATOM 1236 OE2 GLU B 9 -16.601 1.388 -4.039 1.00 0.00 O ATOM 0 H GLU B 9 -13.917 -2.393 -3.533 1.00 0.00 H new ATOM 0 HA GLU B 9 -14.971 -0.379 -1.717 1.00 0.00 H new ATOM 0 HB2 GLU B 9 -16.500 -2.575 -3.133 1.00 0.00 H new ATOM 0 HB3 GLU B 9 -17.107 -1.043 -2.536 1.00 0.00 H new ATOM 0 HG2 GLU B 9 -15.111 -1.400 -4.824 1.00 0.00 H new ATOM 0 HG3 GLU B 9 -16.804 -0.982 -5.001 1.00 0.00 H new ATOM 1244 N PRO B 10 -15.782 -1.695 0.253 1.00 0.00 N ATOM 1245 CA PRO B 10 -16.015 -2.420 1.492 1.00 0.00 C ATOM 1246 C PRO B 10 -17.208 -3.367 1.356 1.00 0.00 C ATOM 1247 O PRO B 10 -17.845 -3.718 2.349 1.00 0.00 O ATOM 1248 CB PRO B 10 -16.225 -1.344 2.542 1.00 0.00 C ATOM 1249 CG PRO B 10 -16.568 -0.076 1.781 1.00 0.00 C ATOM 1250 CD PRO B 10 -16.217 -0.304 0.316 1.00 0.00 C ATOM 0 HA PRO B 10 -15.181 -3.067 1.766 1.00 0.00 H new ATOM 0 HB2 PRO B 10 -17.029 -1.618 3.226 1.00 0.00 H new ATOM 0 HB3 PRO B 10 -15.327 -1.206 3.144 1.00 0.00 H new ATOM 0 HG2 PRO B 10 -17.627 0.159 1.888 1.00 0.00 H new ATOM 0 HG3 PRO B 10 -16.011 0.772 2.180 1.00 0.00 H new ATOM 0 HD2 PRO B 10 -17.077 -0.128 -0.330 1.00 0.00 H new ATOM 0 HD3 PRO B 10 -15.428 0.373 -0.013 1.00 0.00 H new ATOM 1258 N TRP B 11 -17.477 -3.760 0.118 1.00 0.00 N ATOM 1259 CA TRP B 11 -18.583 -4.659 -0.158 1.00 0.00 C ATOM 1260 C TRP B 11 -18.031 -5.867 -0.915 1.00 0.00 C ATOM 1261 O TRP B 11 -18.509 -6.985 -0.737 1.00 0.00 O ATOM 1262 CB TRP B 11 -19.700 -3.937 -0.920 1.00 0.00 C ATOM 1263 CG TRP B 11 -21.110 -4.359 -0.499 1.00 0.00 C ATOM 1264 CD1 TRP B 11 -21.794 -5.444 -0.882 1.00 0.00 C ATOM 1265 CD2 TRP B 11 -21.984 -3.652 0.405 1.00 0.00 C ATOM 1266 NE1 TRP B 11 -23.043 -5.488 -0.292 1.00 0.00 N ATOM 1267 CE2 TRP B 11 -23.161 -4.364 0.514 1.00 0.00 C ATOM 1268 CE3 TRP B 11 -21.790 -2.447 1.108 1.00 0.00 C ATOM 1269 CZ2 TRP B 11 -24.234 -3.958 1.317 1.00 0.00 C ATOM 1270 CZ3 TRP B 11 -22.868 -2.055 1.907 1.00 0.00 C ATOM 1271 CH2 TRP B 11 -24.063 -2.760 2.025 1.00 0.00 C ATOM 0 H TRP B 11 -16.947 -3.471 -0.704 1.00 0.00 H new ATOM 0 HA TRP B 11 -19.039 -5.006 0.769 1.00 0.00 H new ATOM 0 HB2 TRP B 11 -19.593 -2.863 -0.771 1.00 0.00 H new ATOM 0 HB3 TRP B 11 -19.579 -4.124 -1.987 1.00 0.00 H new ATOM 0 HD1 TRP B 11 -21.417 -6.191 -1.566 1.00 0.00 H new ATOM 0 HE1 TRP B 11 -23.748 -6.213 -0.424 1.00 0.00 H new ATOM 0 HE3 TRP B 11 -20.879 -1.871 1.035 1.00 0.00 H new ATOM 0 HZ2 TRP B 11 -25.144 -4.536 1.387 1.00 0.00 H new ATOM 0 HZ3 TRP B 11 -22.767 -1.141 2.473 1.00 0.00 H new ATOM 0 HH2 TRP B 11 -24.854 -2.386 2.658 1.00 0.00 H new ATOM 1282 N TYR B 12 -17.031 -5.602 -1.741 1.00 0.00 N ATOM 1283 CA TYR B 12 -16.408 -6.655 -2.525 1.00 0.00 C ATOM 1284 C TYR B 12 -15.141 -7.171 -1.842 1.00 0.00 C ATOM 1285 O TYR B 12 -14.836 -8.361 -1.908 1.00 0.00 O ATOM 1286 CB TYR B 12 -16.027 -6.015 -3.865 1.00 0.00 C ATOM 1287 CG TYR B 12 -17.202 -5.862 -4.835 1.00 0.00 C ATOM 1288 CD1 TYR B 12 -18.489 -6.092 -4.402 1.00 0.00 C ATOM 1289 CD2 TYR B 12 -16.966 -5.493 -6.146 1.00 0.00 C ATOM 1290 CE1 TYR B 12 -19.593 -5.949 -5.317 1.00 0.00 C ATOM 1291 CE2 TYR B 12 -18.072 -5.346 -7.057 1.00 0.00 C ATOM 1292 CZ TYR B 12 -19.327 -5.582 -6.599 1.00 0.00 C ATOM 1293 OH TYR B 12 -20.372 -5.446 -7.462 1.00 0.00 O ATOM 0 H TYR B 12 -16.636 -4.673 -1.885 1.00 0.00 H new ATOM 0 HA TYR B 12 -17.088 -7.499 -2.643 1.00 0.00 H new ATOM 0 HB2 TYR B 12 -15.593 -5.033 -3.677 1.00 0.00 H new ATOM 0 HB3 TYR B 12 -15.254 -6.620 -4.339 1.00 0.00 H new ATOM 0 HD1 TYR B 12 -18.671 -6.379 -3.377 1.00 0.00 H new ATOM 0 HD2 TYR B 12 -15.956 -5.316 -6.486 1.00 0.00 H new ATOM 0 HE1 TYR B 12 -20.607 -6.129 -4.992 1.00 0.00 H new ATOM 0 HE2 TYR B 12 -17.906 -5.054 -8.083 1.00 0.00 H new ATOM 0 HH TYR B 12 -20.036 -5.179 -8.343 1.00 0.00 H new ATOM 1303 N PRO B 13 -14.418 -6.226 -1.187 1.00 0.00 N ATOM 1304 CA PRO B 13 -13.189 -6.571 -0.491 1.00 0.00 C ATOM 1305 C PRO B 13 -13.487 -7.302 0.820 1.00 0.00 C ATOM 1306 O PRO B 13 -12.770 -8.228 1.197 1.00 0.00 O ATOM 1307 CB PRO B 13 -12.467 -5.251 -0.283 1.00 0.00 C ATOM 1308 CG PRO B 13 -13.520 -4.169 -0.452 1.00 0.00 C ATOM 1309 CD PRO B 13 -14.746 -4.805 -1.088 1.00 0.00 C ATOM 0 HA PRO B 13 -12.567 -7.263 -1.058 1.00 0.00 H new ATOM 0 HB2 PRO B 13 -12.015 -5.205 0.708 1.00 0.00 H new ATOM 0 HB3 PRO B 13 -11.661 -5.128 -1.007 1.00 0.00 H new ATOM 0 HG2 PRO B 13 -13.775 -3.731 0.513 1.00 0.00 H new ATOM 0 HG3 PRO B 13 -13.141 -3.362 -1.079 1.00 0.00 H new ATOM 0 HD2 PRO B 13 -15.636 -4.646 -0.479 1.00 0.00 H new ATOM 0 HD3 PRO B 13 -14.950 -4.377 -2.069 1.00 0.00 H new ATOM 1317 N ASP B 14 -14.549 -6.860 1.478 1.00 0.00 N ATOM 1318 CA ASP B 14 -14.951 -7.460 2.739 1.00 0.00 C ATOM 1319 C ASP B 14 -16.269 -6.835 3.197 1.00 0.00 C ATOM 1320 O ASP B 14 -17.301 -7.004 2.546 1.00 0.00 O ATOM 1321 CB ASP B 14 -13.906 -7.210 3.824 1.00 0.00 C ATOM 1322 CG ASP B 14 -14.428 -7.316 5.260 1.00 0.00 C ATOM 1323 OD1 ASP B 14 -15.269 -8.170 5.573 1.00 0.00 O ATOM 1324 OD2 ASP B 14 -13.925 -6.458 6.086 1.00 0.00 O ATOM 0 H ASP B 14 -15.143 -6.094 1.162 1.00 0.00 H new ATOM 0 HA ASP B 14 -15.059 -8.534 2.584 1.00 0.00 H new ATOM 0 HB2 ASP B 14 -13.092 -7.924 3.695 1.00 0.00 H new ATOM 0 HB3 ASP B 14 -13.484 -6.216 3.679 1.00 0.00 H new TER 1330 ASP B 14 CONECT 40 305 CONECT 211 635 CONECT 305 40 CONECT 423 476 CONECT 476 423 CONECT 635 211 CONECT 679 855 CONECT 855 679 CONECT 865 935 CONECT 935 865 END