USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 416 hydrogens (0 hets) HEADER SERINE/THREONINE PROTEIN KINASE 05-SEP-96 1FAR TITLE RAF-1 CYSTEINE RICH DOMAIN, NMR, MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: RAF-1; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: CYSTEINE-RICH DOMAIN; COMPND 5 EC: 2.7.1.-; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_PLASMID: PGEX KEYWDS TRANSFERASE, SERINE/THREONINE-PROTEIN KINASE, PROTO- KEYWDS 2 ONCOGENE, ZINC, ATP-BINDING, PHORBOL-ESTER BINDING, KEYWDS 3 SERINE/THREONINE PROTEIN KINASE COMPLEX EXPDTA SOLUTION NMR AUTHOR H.R.MOTT,S.L.CAMPBELL REVDAT 2 24-FEB-09 1FAR 1 VERSN REVDAT 1 27-JAN-97 1FAR 0 JRNL AUTH H.R.MOTT,J.W.CARPENTER,S.ZHONG,S.GHOSH,R.M.BELL, JRNL AUTH 2 S.L.CAMPBELL JRNL TITL THE SOLUTION STRUCTURE OF THE RAF-1 CYSTEINE-RICH JRNL TITL 2 DOMAIN: A NOVEL RAS AND PHOSPHOLIPID BINDING SITE. JRNL REF PROC.NATL.ACAD.SCI.USA V. 93 8312 1996 JRNL REFN ISSN 0027-8424 JRNL PMID 8710867 JRNL DOI 10.1073/PNAS.93.16.8312 REMARK 1 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 1FAR 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: 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 TYR A 170 CB - CG - CD2 ANGL. DEV. = 16.2 DEGREES REMARK 500 TYR A 170 CD1 - CG - CD2 ANGL. DEV. = -65.6 DEGREES REMARK 500 TYR A 170 CB - CG - CD1 ANGL. DEV. = -10.1 DEGREES REMARK 500 TYR A 170 CG - CD1 - CE1 ANGL. DEV. = -48.1 DEGREES REMARK 500 TYR A 170 CG - CD2 - CE2 ANGL. DEV. = -46.2 DEGREES REMARK 500 TYR A 170 CD1 - CE1 - CZ ANGL. DEV. = -44.5 DEGREES REMARK 500 TYR A 170 CE1 - CZ - OH ANGL. DEV. = 16.9 DEGREES REMARK 500 TYR A 170 CE1 - CZ - CE2 ANGL. DEV. = -68.5 DEGREES REMARK 500 TYR A 170 CZ - CE2 - CD2 ANGL. DEV. = -46.9 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 THR A 138 -161.83 -70.05 REMARK 500 ARG A 143 109.76 -56.39 REMARK 500 LYS A 148 -81.62 -117.25 REMARK 500 CYS A 155 -84.51 -88.61 REMARK 500 GLN A 156 -17.27 166.01 REMARK 500 PHE A 158 172.21 -42.68 REMARK 500 LEU A 160 -169.33 -118.92 REMARK 500 ASN A 161 99.25 -54.88 REMARK 500 HIS A 173 -158.20 -94.18 REMARK 500 PRO A 181 -87.65 -74.76 REMARK 500 MET A 183 175.50 -58.83 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 143 0.23 SIDE_CHAIN REMARK 500 ARG A 164 0.31 SIDE_CHAIN REMARK 500 TYR A 170 0.45 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 ZN A 1 ZN REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 152 SG REMARK 620 2 CYS A 155 SG 102.4 REMARK 620 3 HIS A 173 ND1 93.9 83.5 REMARK 620 4 CYS A 176 SG 97.5 122.3 148.2 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 ZN A 2 ZN REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HIS A 139 ND1 REMARK 620 2 CYS A 165 SG 99.9 REMARK 620 3 CYS A 184 SG 88.3 156.8 REMARK 620 4 CYS A 168 SG 170.4 87.5 87.1 REMARK 620 N 1 2 3 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: ZN1 REMARK 800 EVIDENCE_CODE: UNKNOWN REMARK 800 SITE_DESCRIPTION: ZINC-COORDINATION RESIDUES. REMARK 800 SITE_IDENTIFIER: ZN2 REMARK 800 EVIDENCE_CODE: UNKNOWN REMARK 800 SITE_DESCRIPTION: ZINC-COORDINATION RESIDUES. REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 1 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ZN A 2 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1FAQ RELATED DB: PDB DBREF 1FAR A 136 187 UNP P04049 RAF1_HUMAN 136 187 SEQRES 1 A 52 LEU THR THR HIS ASN PHE ALA ARG LYS THR PHE LEU LYS SEQRES 2 A 52 LEU ALA PHE CYS ASP ILE CYS GLN LYS PHE LEU LEU ASN SEQRES 3 A 52 GLY PHE ARG CYS GLN THR CYS GLY TYR LYS PHE HIS GLU SEQRES 4 A 52 HIS CYS SER THR LYS VAL PRO THR MET CYS VAL ASP TRP HET ZN A 1 1 HET ZN A 2 1 HETNAM ZN ZINC ION FORMUL 2 ZN 2(ZN 2+) HELIX 1 1 GLU A 174 CYS A 176 5 3 SHEET 1 A 3 ALA A 142 LYS A 144 0 SHEET 2 A 3 GLY A 162 CYS A 165 -1 N ARG A 164 O ALA A 142 SHEET 3 A 3 TYR A 170 PHE A 172 -1 N PHE A 172 O PHE A 163 LINK ZN ZN A 1 SG CYS A 152 1555 1555 2.36 LINK ZN ZN A 1 SG CYS A 155 1555 1555 2.39 LINK ZN ZN A 1 ND1 HIS A 173 1555 1555 2.14 LINK ZN ZN A 2 ND1 HIS A 139 1555 1555 2.17 LINK ZN ZN A 2 SG CYS A 165 1555 1555 2.38 LINK ZN ZN A 2 SG CYS A 184 1555 1555 2.36 LINK ZN ZN A 1 SG CYS A 176 1555 1555 2.48 LINK ZN ZN A 2 SG CYS A 168 1555 1555 2.46 SITE *** ZN1 4 CYS A 152 CYS A 155 HIS A 173 CYS A 176 SITE *** ZN2 4 HIS A 139 CYS A 165 CYS A 168 CYS A 184 SITE *** AC1 4 CYS A 152 CYS A 155 HIS A 173 CYS A 176 SITE *** AC2 5 HIS A 139 CYS A 165 CYS A 168 TYR A 170 SITE *** AC2 5 CYS A 184 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 NoAdj-H: A 173 HIS HD1 : A 173 HIS ND1 : A 1 ZNZN :(H bumps) USER MOD Set 1.1: A 140 ASN : amide:sc= 0 X(o=0.43,f=0.11) USER MOD Set 1.2: A 167 THR OG1 : rot 72:sc= 0.429 USER MOD Set 2.1: A 144 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 166 GLN :FLIP amide:sc= -0.0282 F(o=-0.71,f=-0.028) USER MOD Single : A 137 THR OG1 : rot 51:sc= 0.876 USER MOD Single : A 138 THR OG1 : rot 180:sc= 0 USER MOD Single : A 139 HIS : no HD1:sc= -8.7! K(o=-8.7!,f=-11) USER MOD Single : A 145 THR OG1 : rot 180:sc= -0.326 USER MOD Single : A 148 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 156 GLN : amide:sc= -0.234 K(o=-0.23,f=-2!) USER MOD Single : A 157 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 161 ASN : amide:sc= -5.77! C(o=-5.8!,f=-13!) USER MOD Single : A 170 TYR OH : rot 180:sc= 0 USER MOD Single : A 171 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 175 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 177 SER OG : rot 180:sc= 0 USER MOD Single : A 178 THR OG1 : rot 180:sc=0.000961 USER MOD Single : A 179 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 182 THR OG1 : rot 180:sc= 0.00484 USER MOD Single : A 183 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 136 -0.718 -18.865 -1.618 1.00 7.96 N ATOM 2 CA LEU A 136 -0.358 -17.981 -2.762 1.00 7.32 C ATOM 3 C LEU A 136 0.308 -16.709 -2.231 1.00 6.40 C ATOM 4 O LEU A 136 0.143 -16.348 -1.080 1.00 6.61 O ATOM 5 CB LEU A 136 -1.634 -17.610 -3.540 1.00 7.84 C ATOM 6 CG LEU A 136 -1.628 -18.262 -4.931 1.00 8.50 C ATOM 7 CD1 LEU A 136 -0.390 -17.819 -5.718 1.00 9.25 C ATOM 8 CD2 LEU A 136 -1.621 -19.786 -4.786 1.00 8.63 C ATOM 0 HA LEU A 136 0.333 -18.502 -3.425 1.00 7.32 H new ATOM 0 HB2 LEU A 136 -2.513 -17.935 -2.984 1.00 7.84 H new ATOM 0 HB3 LEU A 136 -1.703 -16.527 -3.640 1.00 7.84 H new ATOM 0 HG LEU A 136 -2.523 -17.950 -5.470 1.00 8.50 H new ATOM 0 HD11 LEU A 136 -0.397 -18.288 -6.702 1.00 9.25 H new ATOM 0 HD12 LEU A 136 -0.400 -16.735 -5.832 1.00 9.25 H new ATOM 0 HD13 LEU A 136 0.509 -18.119 -5.180 1.00 9.25 H new ATOM 0 HD21 LEU A 136 -1.617 -20.246 -5.774 1.00 8.63 H new ATOM 0 HD22 LEU A 136 -0.731 -20.095 -4.238 1.00 8.63 H new ATOM 0 HD23 LEU A 136 -2.510 -20.104 -4.242 1.00 8.63 H new ATOM 22 N THR A 137 1.050 -16.024 -3.064 1.00 5.69 N ATOM 23 CA THR A 137 1.720 -14.768 -2.618 1.00 5.10 C ATOM 24 C THR A 137 0.666 -13.666 -2.487 1.00 4.09 C ATOM 25 O THR A 137 0.311 -13.018 -3.454 1.00 4.19 O ATOM 26 CB THR A 137 2.772 -14.354 -3.650 1.00 5.82 C ATOM 27 OG1 THR A 137 2.159 -14.244 -4.926 1.00 6.47 O ATOM 28 CG2 THR A 137 3.879 -15.408 -3.701 1.00 6.17 C ATOM 0 H THR A 137 1.220 -16.282 -4.036 1.00 5.69 H new ATOM 0 HA THR A 137 2.208 -14.929 -1.657 1.00 5.10 H new ATOM 0 HB THR A 137 3.203 -13.393 -3.369 1.00 5.82 H new ATOM 0 HG1 THR A 137 1.359 -13.682 -4.857 1.00 6.47 H new ATOM 0 HG21 THR A 137 4.628 -15.113 -4.436 1.00 6.17 H new ATOM 0 HG22 THR A 137 4.346 -15.492 -2.720 1.00 6.17 H new ATOM 0 HG23 THR A 137 3.452 -16.370 -3.984 1.00 6.17 H new ATOM 36 N THR A 138 0.157 -13.461 -1.300 1.00 3.51 N ATOM 37 CA THR A 138 -0.887 -12.414 -1.094 1.00 2.88 C ATOM 38 C THR A 138 -0.257 -11.024 -1.245 1.00 2.23 C ATOM 39 O THR A 138 0.809 -10.875 -1.811 1.00 2.70 O ATOM 40 CB THR A 138 -1.494 -12.561 0.309 1.00 3.37 C ATOM 41 OG1 THR A 138 -0.518 -12.226 1.287 1.00 4.02 O ATOM 42 CG2 THR A 138 -1.966 -14.001 0.528 1.00 3.99 C ATOM 0 H THR A 138 0.421 -13.977 -0.460 1.00 3.51 H new ATOM 0 HA THR A 138 -1.674 -12.534 -1.839 1.00 2.88 H new ATOM 0 HB THR A 138 -2.347 -11.889 0.400 1.00 3.37 H new ATOM 0 HG1 THR A 138 -0.907 -12.318 2.182 1.00 4.02 H new ATOM 0 HG21 THR A 138 -2.395 -14.096 1.526 1.00 3.99 H new ATOM 0 HG22 THR A 138 -2.721 -14.254 -0.217 1.00 3.99 H new ATOM 0 HG23 THR A 138 -1.119 -14.680 0.431 1.00 3.99 H new ATOM 50 N HIS A 139 -0.916 -10.006 -0.749 1.00 1.69 N ATOM 51 CA HIS A 139 -0.381 -8.615 -0.858 1.00 1.12 C ATOM 52 C HIS A 139 1.048 -8.541 -0.303 1.00 0.98 C ATOM 53 O HIS A 139 1.496 -9.408 0.422 1.00 1.12 O ATOM 54 CB HIS A 139 -1.288 -7.677 -0.055 1.00 1.05 C ATOM 55 CG HIS A 139 -1.472 -6.366 -0.779 1.00 1.07 C ATOM 56 ND1 HIS A 139 -0.717 -6.000 -1.913 1.00 1.09 N ATOM 57 CD2 HIS A 139 -2.309 -5.309 -0.528 1.00 1.39 C ATOM 58 CE1 HIS A 139 -1.133 -4.768 -2.264 1.00 1.45 C ATOM 59 NE2 HIS A 139 -2.095 -4.319 -1.450 1.00 1.65 N ATOM 0 H HIS A 139 -1.812 -10.082 -0.268 1.00 1.69 H new ATOM 0 HA HIS A 139 -0.360 -8.319 -1.907 1.00 1.12 H new ATOM 0 HB2 HIS A 139 -2.257 -8.149 0.105 1.00 1.05 H new ATOM 0 HB3 HIS A 139 -0.854 -7.497 0.929 1.00 1.05 H new ATOM 0 HD2 HIS A 139 -3.029 -5.264 0.276 1.00 1.39 H new ATOM 0 HE1 HIS A 139 -0.738 -4.211 -3.101 1.00 1.45 H new ATOM 0 HE2 HIS A 139 -2.573 -3.420 -1.505 1.00 1.65 H new ATOM 67 N ASN A 140 1.747 -7.494 -0.639 1.00 0.85 N ATOM 68 CA ASN A 140 3.139 -7.305 -0.152 1.00 0.81 C ATOM 69 C ASN A 140 3.285 -5.845 0.271 1.00 0.82 C ATOM 70 O ASN A 140 2.767 -4.961 -0.384 1.00 1.00 O ATOM 71 CB ASN A 140 4.124 -7.617 -1.284 1.00 0.74 C ATOM 72 CG ASN A 140 5.375 -8.288 -0.711 1.00 0.98 C ATOM 73 OD1 ASN A 140 6.050 -7.726 0.127 1.00 1.51 O ATOM 74 ND2 ASN A 140 5.717 -9.476 -1.135 1.00 1.56 N ATOM 0 H ASN A 140 1.404 -6.747 -1.243 1.00 0.85 H new ATOM 0 HA ASN A 140 3.349 -7.969 0.686 1.00 0.81 H new ATOM 0 HB2 ASN A 140 3.653 -8.271 -2.018 1.00 0.74 H new ATOM 0 HB3 ASN A 140 4.398 -6.699 -1.804 1.00 0.74 H new ATOM 0 HD21 ASN A 140 6.551 -9.930 -0.762 1.00 1.56 H new ATOM 0 HD22 ASN A 140 5.150 -9.949 -1.839 1.00 1.56 H new ATOM 81 N PHE A 141 3.961 -5.580 1.358 1.00 0.82 N ATOM 82 CA PHE A 141 4.102 -4.164 1.804 1.00 0.85 C ATOM 83 C PHE A 141 5.550 -3.869 2.193 1.00 0.84 C ATOM 84 O PHE A 141 6.045 -4.344 3.198 1.00 1.13 O ATOM 85 CB PHE A 141 3.185 -3.906 3.005 1.00 1.19 C ATOM 86 CG PHE A 141 1.784 -4.383 2.691 1.00 0.84 C ATOM 87 CD1 PHE A 141 1.026 -3.747 1.699 1.00 1.35 C ATOM 88 CD2 PHE A 141 1.242 -5.465 3.397 1.00 1.56 C ATOM 89 CE1 PHE A 141 -0.269 -4.192 1.416 1.00 1.59 C ATOM 90 CE2 PHE A 141 -0.053 -5.910 3.112 1.00 1.87 C ATOM 91 CZ PHE A 141 -0.809 -5.274 2.122 1.00 1.57 C ATOM 0 H PHE A 141 4.417 -6.274 1.950 1.00 0.82 H new ATOM 0 HA PHE A 141 3.818 -3.509 0.981 1.00 0.85 H new ATOM 0 HB2 PHE A 141 3.567 -4.425 3.884 1.00 1.19 H new ATOM 0 HB3 PHE A 141 3.172 -2.842 3.243 1.00 1.19 H new ATOM 0 HD1 PHE A 141 1.442 -2.913 1.153 1.00 1.35 H new ATOM 0 HD2 PHE A 141 1.825 -5.956 4.162 1.00 1.56 H new ATOM 0 HE1 PHE A 141 -0.853 -3.701 0.652 1.00 1.59 H new ATOM 0 HE2 PHE A 141 -0.469 -6.745 3.656 1.00 1.87 H new ATOM 0 HZ PHE A 141 -1.809 -5.617 1.902 1.00 1.57 H new ATOM 101 N ALA A 142 6.218 -3.071 1.407 1.00 0.66 N ATOM 102 CA ALA A 142 7.630 -2.704 1.712 1.00 0.80 C ATOM 103 C ALA A 142 7.739 -1.180 1.704 1.00 0.69 C ATOM 104 O ALA A 142 7.756 -0.561 0.658 1.00 0.75 O ATOM 105 CB ALA A 142 8.556 -3.294 0.646 1.00 0.99 C ATOM 0 H ALA A 142 5.841 -2.653 0.556 1.00 0.66 H new ATOM 0 HA ALA A 142 7.921 -3.097 2.686 1.00 0.80 H new ATOM 0 HB1 ALA A 142 9.588 -3.024 0.871 1.00 0.99 H new ATOM 0 HB2 ALA A 142 8.458 -4.380 0.639 1.00 0.99 H new ATOM 0 HB3 ALA A 142 8.283 -2.899 -0.332 1.00 0.99 H new ATOM 111 N ARG A 143 7.791 -0.569 2.862 1.00 0.63 N ATOM 112 CA ARG A 143 7.875 0.924 2.927 1.00 0.57 C ATOM 113 C ARG A 143 9.090 1.420 2.136 1.00 0.55 C ATOM 114 O ARG A 143 10.224 1.228 2.535 1.00 0.76 O ATOM 115 CB ARG A 143 8.001 1.370 4.388 1.00 0.61 C ATOM 116 CG ARG A 143 9.223 0.710 5.031 1.00 1.56 C ATOM 117 CD ARG A 143 8.977 0.528 6.529 1.00 1.96 C ATOM 118 NE ARG A 143 8.930 1.861 7.192 1.00 2.61 N ATOM 119 CZ ARG A 143 9.597 2.066 8.295 1.00 3.14 C ATOM 120 NH1 ARG A 143 9.527 1.201 9.270 1.00 3.60 N ATOM 121 NH2 ARG A 143 10.333 3.136 8.423 1.00 3.73 N ATOM 0 H ARG A 143 7.779 -1.040 3.767 1.00 0.63 H new ATOM 0 HA ARG A 143 6.970 1.347 2.492 1.00 0.57 H new ATOM 0 HB2 ARG A 143 8.094 2.455 4.439 1.00 0.61 H new ATOM 0 HB3 ARG A 143 7.100 1.101 4.939 1.00 0.61 H new ATOM 0 HG2 ARG A 143 9.416 -0.256 4.564 1.00 1.56 H new ATOM 0 HG3 ARG A 143 10.108 1.325 4.869 1.00 1.56 H new ATOM 0 HD2 ARG A 143 8.040 -0.004 6.692 1.00 1.96 H new ATOM 0 HD3 ARG A 143 9.769 -0.080 6.967 1.00 1.96 H new ATOM 0 HE ARG A 143 8.376 2.614 6.784 1.00 2.61 H new ATOM 0 HH11 ARG A 143 8.951 0.365 9.170 1.00 3.60 H new ATOM 0 HH12 ARG A 143 10.048 1.361 10.132 1.00 3.60 H new ATOM 0 HH21 ARG A 143 10.387 3.812 7.661 1.00 3.73 H new ATOM 0 HH22 ARG A 143 10.854 3.296 9.285 1.00 3.73 H new ATOM 135 N LYS A 144 8.855 2.058 1.020 1.00 0.47 N ATOM 136 CA LYS A 144 9.983 2.576 0.197 1.00 0.49 C ATOM 137 C LYS A 144 9.465 3.673 -0.732 1.00 0.43 C ATOM 138 O LYS A 144 8.334 3.630 -1.183 1.00 0.55 O ATOM 139 CB LYS A 144 10.587 1.434 -0.631 1.00 0.63 C ATOM 140 CG LYS A 144 9.505 0.797 -1.507 1.00 0.78 C ATOM 141 CD LYS A 144 9.932 -0.618 -1.902 1.00 1.26 C ATOM 142 CE LYS A 144 11.046 -0.544 -2.948 1.00 1.74 C ATOM 143 NZ LYS A 144 11.046 -1.790 -3.765 1.00 2.35 N ATOM 0 H LYS A 144 7.925 2.243 0.643 1.00 0.47 H new ATOM 0 HA LYS A 144 10.754 2.986 0.850 1.00 0.49 H new ATOM 0 HB2 LYS A 144 11.396 1.814 -1.255 1.00 0.63 H new ATOM 0 HB3 LYS A 144 11.020 0.684 0.030 1.00 0.63 H new ATOM 0 HG2 LYS A 144 8.558 0.765 -0.968 1.00 0.78 H new ATOM 0 HG3 LYS A 144 9.343 1.401 -2.400 1.00 0.78 H new ATOM 0 HD2 LYS A 144 10.279 -1.163 -1.024 1.00 1.26 H new ATOM 0 HD3 LYS A 144 9.080 -1.168 -2.302 1.00 1.26 H new ATOM 0 HE2 LYS A 144 10.899 0.324 -3.590 1.00 1.74 H new ATOM 0 HE3 LYS A 144 12.011 -0.418 -2.458 1.00 1.74 H new ATOM 0 HZ1 LYS A 144 11.803 -1.739 -4.476 1.00 2.35 H new ATOM 0 HZ2 LYS A 144 11.206 -2.611 -3.147 1.00 2.35 H new ATOM 0 HZ3 LYS A 144 10.128 -1.891 -4.244 1.00 2.35 H new ATOM 157 N THR A 145 10.279 4.654 -1.023 1.00 0.49 N ATOM 158 CA THR A 145 9.834 5.752 -1.925 1.00 0.52 C ATOM 159 C THR A 145 9.939 5.270 -3.371 1.00 0.55 C ATOM 160 O THR A 145 10.760 4.429 -3.692 1.00 0.67 O ATOM 161 CB THR A 145 10.728 6.976 -1.724 1.00 0.70 C ATOM 162 OG1 THR A 145 10.908 7.204 -0.334 1.00 1.59 O ATOM 163 CG2 THR A 145 10.071 8.199 -2.365 1.00 1.24 C ATOM 0 H THR A 145 11.233 4.740 -0.674 1.00 0.49 H new ATOM 0 HA THR A 145 8.803 6.025 -1.699 1.00 0.52 H new ATOM 0 HB THR A 145 11.697 6.801 -2.192 1.00 0.70 H new ATOM 0 HG1 THR A 145 11.482 7.987 -0.203 1.00 1.59 H new ATOM 0 HG21 THR A 145 10.708 9.071 -2.222 1.00 1.24 H new ATOM 0 HG22 THR A 145 9.934 8.021 -3.432 1.00 1.24 H new ATOM 0 HG23 THR A 145 9.102 8.377 -1.899 1.00 1.24 H new ATOM 171 N PHE A 146 9.097 5.768 -4.237 1.00 0.59 N ATOM 172 CA PHE A 146 9.123 5.314 -5.655 1.00 0.77 C ATOM 173 C PHE A 146 10.289 5.982 -6.387 1.00 0.96 C ATOM 174 O PHE A 146 11.136 6.606 -5.778 1.00 1.52 O ATOM 175 CB PHE A 146 7.792 5.688 -6.317 1.00 0.89 C ATOM 176 CG PHE A 146 6.620 4.909 -5.721 1.00 0.76 C ATOM 177 CD1 PHE A 146 6.711 4.220 -4.490 1.00 1.41 C ATOM 178 CD2 PHE A 146 5.413 4.910 -6.414 1.00 1.48 C ATOM 179 CE1 PHE A 146 5.600 3.552 -3.978 1.00 1.54 C ATOM 180 CE2 PHE A 146 4.301 4.233 -5.901 1.00 1.65 C ATOM 181 CZ PHE A 146 4.397 3.558 -4.680 1.00 1.23 C ATOM 0 H PHE A 146 8.391 6.472 -4.021 1.00 0.59 H new ATOM 0 HA PHE A 146 9.259 4.233 -5.701 1.00 0.77 H new ATOM 0 HB2 PHE A 146 7.615 6.757 -6.198 1.00 0.89 H new ATOM 0 HB3 PHE A 146 7.851 5.492 -7.388 1.00 0.89 H new ATOM 0 HD1 PHE A 146 7.643 4.211 -3.945 1.00 1.41 H new ATOM 0 HD2 PHE A 146 5.334 5.437 -7.354 1.00 1.48 H new ATOM 0 HE1 PHE A 146 5.672 3.029 -3.036 1.00 1.54 H new ATOM 0 HE2 PHE A 146 3.369 4.232 -6.448 1.00 1.65 H new ATOM 0 HZ PHE A 146 3.537 3.041 -4.281 1.00 1.23 H new ATOM 191 N LEU A 147 10.345 5.840 -7.688 1.00 1.01 N ATOM 192 CA LEU A 147 11.463 6.451 -8.462 1.00 1.20 C ATOM 193 C LEU A 147 11.143 7.911 -8.791 1.00 1.06 C ATOM 194 O LEU A 147 11.895 8.806 -8.452 1.00 1.88 O ATOM 195 CB LEU A 147 11.670 5.668 -9.758 1.00 1.57 C ATOM 196 CG LEU A 147 12.188 4.267 -9.428 1.00 2.03 C ATOM 197 CD1 LEU A 147 12.065 3.372 -10.661 1.00 2.84 C ATOM 198 CD2 LEU A 147 13.658 4.354 -9.007 1.00 2.51 C ATOM 0 H LEU A 147 9.663 5.326 -8.246 1.00 1.01 H new ATOM 0 HA LEU A 147 12.372 6.416 -7.862 1.00 1.20 H new ATOM 0 HB2 LEU A 147 10.732 5.600 -10.309 1.00 1.57 H new ATOM 0 HB3 LEU A 147 12.380 6.188 -10.401 1.00 1.57 H new ATOM 0 HG LEU A 147 11.599 3.845 -8.614 1.00 2.03 H new ATOM 0 HD11 LEU A 147 12.434 2.374 -10.425 1.00 2.84 H new ATOM 0 HD12 LEU A 147 11.019 3.310 -10.963 1.00 2.84 H new ATOM 0 HD13 LEU A 147 12.653 3.793 -11.476 1.00 2.84 H new ATOM 0 HD21 LEU A 147 14.029 3.356 -8.771 1.00 2.51 H new ATOM 0 HD22 LEU A 147 14.246 4.776 -9.822 1.00 2.51 H new ATOM 0 HD23 LEU A 147 13.747 4.991 -8.127 1.00 2.51 H new ATOM 210 N LYS A 148 10.042 8.160 -9.458 1.00 0.92 N ATOM 211 CA LYS A 148 9.688 9.565 -9.817 1.00 1.08 C ATOM 212 C LYS A 148 8.373 9.972 -9.139 1.00 1.03 C ATOM 213 O LYS A 148 8.379 10.627 -8.113 1.00 1.57 O ATOM 214 CB LYS A 148 9.554 9.681 -11.339 1.00 1.30 C ATOM 215 CG LYS A 148 10.926 9.482 -11.984 1.00 1.50 C ATOM 216 CD LYS A 148 10.934 10.114 -13.377 1.00 2.08 C ATOM 217 CE LYS A 148 11.895 9.338 -14.280 1.00 2.78 C ATOM 218 NZ LYS A 148 12.264 10.182 -15.452 1.00 3.53 N ATOM 0 H LYS A 148 9.376 7.452 -9.768 1.00 0.92 H new ATOM 0 HA LYS A 148 10.476 10.234 -9.471 1.00 1.08 H new ATOM 0 HB2 LYS A 148 8.853 8.935 -11.712 1.00 1.30 H new ATOM 0 HB3 LYS A 148 9.152 10.658 -11.607 1.00 1.30 H new ATOM 0 HG2 LYS A 148 11.700 9.934 -11.364 1.00 1.50 H new ATOM 0 HG3 LYS A 148 11.155 8.419 -12.055 1.00 1.50 H new ATOM 0 HD2 LYS A 148 9.930 10.102 -13.800 1.00 2.08 H new ATOM 0 HD3 LYS A 148 11.240 11.158 -13.313 1.00 2.08 H new ATOM 0 HE2 LYS A 148 12.789 9.059 -13.723 1.00 2.78 H new ATOM 0 HE3 LYS A 148 11.428 8.413 -14.617 1.00 2.78 H new ATOM 0 HZ1 LYS A 148 12.917 9.656 -16.067 1.00 3.53 H new ATOM 0 HZ2 LYS A 148 11.407 10.427 -15.987 1.00 3.53 H new ATOM 0 HZ3 LYS A 148 12.726 11.053 -15.121 1.00 3.53 H new ATOM 232 N LEU A 149 7.252 9.602 -9.706 1.00 0.85 N ATOM 233 CA LEU A 149 5.942 9.981 -9.098 1.00 0.80 C ATOM 234 C LEU A 149 4.932 8.847 -9.286 1.00 0.65 C ATOM 235 O LEU A 149 5.067 8.019 -10.167 1.00 0.77 O ATOM 236 CB LEU A 149 5.418 11.249 -9.779 1.00 1.01 C ATOM 237 CG LEU A 149 4.443 11.974 -8.848 1.00 1.03 C ATOM 238 CD1 LEU A 149 5.184 12.455 -7.598 1.00 1.49 C ATOM 239 CD2 LEU A 149 3.847 13.180 -9.578 1.00 1.64 C ATOM 0 H LEU A 149 7.188 9.054 -10.564 1.00 0.85 H new ATOM 0 HA LEU A 149 6.078 10.164 -8.032 1.00 0.80 H new ATOM 0 HB2 LEU A 149 6.250 11.906 -10.033 1.00 1.01 H new ATOM 0 HB3 LEU A 149 4.919 10.991 -10.713 1.00 1.01 H new ATOM 0 HG LEU A 149 3.646 11.290 -8.556 1.00 1.03 H new ATOM 0 HD11 LEU A 149 4.487 12.971 -6.938 1.00 1.49 H new ATOM 0 HD12 LEU A 149 5.612 11.599 -7.077 1.00 1.49 H new ATOM 0 HD13 LEU A 149 5.982 13.139 -7.888 1.00 1.49 H new ATOM 0 HD21 LEU A 149 3.152 13.698 -8.917 1.00 1.64 H new ATOM 0 HD22 LEU A 149 4.647 13.861 -9.869 1.00 1.64 H new ATOM 0 HD23 LEU A 149 3.317 12.841 -10.468 1.00 1.64 H new ATOM 251 N ALA A 150 3.919 8.810 -8.459 1.00 0.52 N ATOM 252 CA ALA A 150 2.885 7.741 -8.567 1.00 0.48 C ATOM 253 C ALA A 150 1.513 8.342 -8.229 1.00 0.44 C ATOM 254 O ALA A 150 1.351 9.546 -8.241 1.00 0.46 O ATOM 255 CB ALA A 150 3.238 6.613 -7.592 1.00 0.52 C ATOM 0 H ALA A 150 3.764 9.482 -7.707 1.00 0.52 H new ATOM 0 HA ALA A 150 2.852 7.336 -9.578 1.00 0.48 H new ATOM 0 HB1 ALA A 150 2.489 5.824 -7.661 1.00 0.52 H new ATOM 0 HB2 ALA A 150 4.217 6.207 -7.845 1.00 0.52 H new ATOM 0 HB3 ALA A 150 3.259 7.005 -6.575 1.00 0.52 H new ATOM 261 N PHE A 151 0.524 7.525 -7.942 1.00 0.43 N ATOM 262 CA PHE A 151 -0.832 8.073 -7.617 1.00 0.41 C ATOM 263 C PHE A 151 -1.647 7.044 -6.813 1.00 0.39 C ATOM 264 O PHE A 151 -1.830 5.921 -7.239 1.00 0.46 O ATOM 265 CB PHE A 151 -1.584 8.364 -8.914 1.00 0.52 C ATOM 266 CG PHE A 151 -1.208 9.713 -9.480 1.00 0.66 C ATOM 267 CD1 PHE A 151 -1.890 10.863 -9.063 1.00 1.43 C ATOM 268 CD2 PHE A 151 -0.193 9.813 -10.441 1.00 1.43 C ATOM 269 CE1 PHE A 151 -1.553 12.112 -9.601 1.00 1.63 C ATOM 270 CE2 PHE A 151 0.146 11.062 -10.976 1.00 1.55 C ATOM 271 CZ PHE A 151 -0.536 12.211 -10.557 1.00 1.19 C ATOM 0 H PHE A 151 0.598 6.508 -7.919 1.00 0.43 H new ATOM 0 HA PHE A 151 -0.706 8.983 -7.030 1.00 0.41 H new ATOM 0 HB2 PHE A 151 -1.364 7.587 -9.646 1.00 0.52 H new ATOM 0 HB3 PHE A 151 -2.658 8.332 -8.729 1.00 0.52 H new ATOM 0 HD1 PHE A 151 -2.676 10.787 -8.326 1.00 1.43 H new ATOM 0 HD2 PHE A 151 0.328 8.926 -10.769 1.00 1.43 H new ATOM 0 HE1 PHE A 151 -2.078 12.999 -9.278 1.00 1.63 H new ATOM 0 HE2 PHE A 151 0.933 11.139 -11.711 1.00 1.55 H new ATOM 0 HZ PHE A 151 -0.277 13.174 -10.972 1.00 1.19 H new ATOM 281 N CYS A 152 -2.143 7.424 -5.657 1.00 0.32 N ATOM 282 CA CYS A 152 -2.954 6.474 -4.823 1.00 0.33 C ATOM 283 C CYS A 152 -4.325 6.238 -5.467 1.00 0.40 C ATOM 284 O CYS A 152 -5.214 7.064 -5.364 1.00 0.42 O ATOM 285 CB CYS A 152 -3.167 7.075 -3.436 1.00 0.29 C ATOM 286 SG CYS A 152 -3.644 5.771 -2.272 1.00 0.30 S ATOM 0 H CYS A 152 -2.021 8.353 -5.254 1.00 0.32 H new ATOM 0 HA CYS A 152 -2.418 5.528 -4.751 1.00 0.33 H new ATOM 0 HB2 CYS A 152 -2.253 7.563 -3.096 1.00 0.29 H new ATOM 0 HB3 CYS A 152 -3.941 7.841 -3.476 1.00 0.29 H new ATOM 291 N ASP A 153 -4.510 5.110 -6.110 1.00 0.50 N ATOM 292 CA ASP A 153 -5.832 4.813 -6.752 1.00 0.60 C ATOM 293 C ASP A 153 -6.954 4.800 -5.697 1.00 0.58 C ATOM 294 O ASP A 153 -8.121 4.902 -6.025 1.00 0.72 O ATOM 295 CB ASP A 153 -5.764 3.442 -7.434 1.00 0.72 C ATOM 296 CG ASP A 153 -5.440 3.624 -8.919 1.00 1.52 C ATOM 297 OD1 ASP A 153 -6.354 3.917 -9.673 1.00 2.15 O ATOM 298 OD2 ASP A 153 -4.285 3.468 -9.276 1.00 2.24 O ATOM 0 H ASP A 153 -3.804 4.382 -6.219 1.00 0.50 H new ATOM 0 HA ASP A 153 -6.049 5.588 -7.487 1.00 0.60 H new ATOM 0 HB2 ASP A 153 -5.002 2.825 -6.958 1.00 0.72 H new ATOM 0 HB3 ASP A 153 -6.714 2.920 -7.320 1.00 0.72 H new ATOM 303 N ILE A 154 -6.611 4.666 -4.441 1.00 0.46 N ATOM 304 CA ILE A 154 -7.641 4.634 -3.360 1.00 0.48 C ATOM 305 C ILE A 154 -8.057 6.058 -2.990 1.00 0.46 C ATOM 306 O ILE A 154 -9.204 6.318 -2.680 1.00 0.51 O ATOM 307 CB ILE A 154 -7.011 3.988 -2.126 1.00 0.47 C ATOM 308 CG1 ILE A 154 -6.512 2.564 -2.484 1.00 0.52 C ATOM 309 CG2 ILE A 154 -8.000 3.972 -0.932 1.00 0.51 C ATOM 310 CD1 ILE A 154 -7.624 1.510 -2.333 1.00 0.59 C ATOM 0 H ILE A 154 -5.649 4.576 -4.115 1.00 0.46 H new ATOM 0 HA ILE A 154 -8.513 4.077 -3.702 1.00 0.48 H new ATOM 0 HB ILE A 154 -6.154 4.583 -1.811 1.00 0.47 H new ATOM 0 HG12 ILE A 154 -6.142 2.556 -3.509 1.00 0.52 H new ATOM 0 HG13 ILE A 154 -5.673 2.301 -1.840 1.00 0.52 H new ATOM 0 HG21 ILE A 154 -7.522 3.506 -0.070 1.00 0.51 H new ATOM 0 HG22 ILE A 154 -8.284 4.994 -0.681 1.00 0.51 H new ATOM 0 HG23 ILE A 154 -8.890 3.404 -1.204 1.00 0.51 H new ATOM 0 HD11 ILE A 154 -7.231 0.527 -2.594 1.00 0.59 H new ATOM 0 HD12 ILE A 154 -7.976 1.498 -1.302 1.00 0.59 H new ATOM 0 HD13 ILE A 154 -8.452 1.757 -2.997 1.00 0.59 H new ATOM 322 N CYS A 155 -7.118 6.966 -2.970 1.00 0.41 N ATOM 323 CA CYS A 155 -7.433 8.356 -2.564 1.00 0.43 C ATOM 324 C CYS A 155 -7.874 9.192 -3.769 1.00 0.52 C ATOM 325 O CYS A 155 -9.053 9.322 -4.021 1.00 1.02 O ATOM 326 CB CYS A 155 -6.202 8.950 -1.902 1.00 0.39 C ATOM 327 SG CYS A 155 -5.856 8.048 -0.369 1.00 0.43 S ATOM 0 H CYS A 155 -6.143 6.799 -3.220 1.00 0.41 H new ATOM 0 HA CYS A 155 -8.264 8.357 -1.858 1.00 0.43 H new ATOM 0 HB2 CYS A 155 -5.347 8.888 -2.575 1.00 0.39 H new ATOM 0 HB3 CYS A 155 -6.364 10.006 -1.688 1.00 0.39 H new ATOM 332 N GLN A 156 -6.944 9.749 -4.517 1.00 0.57 N ATOM 333 CA GLN A 156 -7.306 10.583 -5.721 1.00 0.63 C ATOM 334 C GLN A 156 -6.097 11.396 -6.216 1.00 0.52 C ATOM 335 O GLN A 156 -6.114 11.891 -7.329 1.00 0.56 O ATOM 336 CB GLN A 156 -8.451 11.569 -5.398 1.00 0.85 C ATOM 337 CG GLN A 156 -9.780 11.041 -5.965 1.00 1.02 C ATOM 338 CD GLN A 156 -10.498 12.153 -6.737 1.00 1.55 C ATOM 339 OE1 GLN A 156 -10.205 13.320 -6.563 1.00 2.26 O ATOM 340 NE2 GLN A 156 -11.435 11.836 -7.589 1.00 2.08 N ATOM 0 H GLN A 156 -5.942 9.662 -4.346 1.00 0.57 H new ATOM 0 HA GLN A 156 -7.628 9.888 -6.497 1.00 0.63 H new ATOM 0 HB2 GLN A 156 -8.534 11.701 -4.319 1.00 0.85 H new ATOM 0 HB3 GLN A 156 -8.229 12.548 -5.823 1.00 0.85 H new ATOM 0 HG2 GLN A 156 -9.593 10.192 -6.623 1.00 1.02 H new ATOM 0 HG3 GLN A 156 -10.414 10.682 -5.154 1.00 1.02 H new ATOM 0 HE21 GLN A 156 -11.681 10.857 -7.735 1.00 2.08 H new ATOM 0 HE22 GLN A 156 -11.921 12.567 -8.108 1.00 2.08 H new ATOM 349 N LYS A 157 -5.066 11.567 -5.416 1.00 0.51 N ATOM 350 CA LYS A 157 -3.905 12.378 -5.877 1.00 0.50 C ATOM 351 C LYS A 157 -2.641 11.521 -5.903 1.00 0.41 C ATOM 352 O LYS A 157 -2.669 10.344 -5.636 1.00 0.41 O ATOM 353 CB LYS A 157 -3.699 13.558 -4.921 1.00 0.68 C ATOM 354 CG LYS A 157 -5.016 14.326 -4.750 1.00 1.38 C ATOM 355 CD LYS A 157 -5.653 13.969 -3.402 1.00 1.61 C ATOM 356 CE LYS A 157 -5.320 15.052 -2.371 1.00 2.13 C ATOM 357 NZ LYS A 157 -6.410 16.067 -2.348 1.00 2.49 N ATOM 0 H LYS A 157 -4.985 11.182 -4.475 1.00 0.51 H new ATOM 0 HA LYS A 157 -4.105 12.747 -6.883 1.00 0.50 H new ATOM 0 HB2 LYS A 157 -3.350 13.197 -3.954 1.00 0.68 H new ATOM 0 HB3 LYS A 157 -2.928 14.223 -5.310 1.00 0.68 H new ATOM 0 HG2 LYS A 157 -4.832 15.399 -4.803 1.00 1.38 H new ATOM 0 HG3 LYS A 157 -5.700 14.080 -5.562 1.00 1.38 H new ATOM 0 HD2 LYS A 157 -6.734 13.878 -3.512 1.00 1.61 H new ATOM 0 HD3 LYS A 157 -5.285 13.002 -3.060 1.00 1.61 H new ATOM 0 HE2 LYS A 157 -5.203 14.606 -1.383 1.00 2.13 H new ATOM 0 HE3 LYS A 157 -4.371 15.527 -2.620 1.00 2.13 H new ATOM 0 HZ1 LYS A 157 -6.185 16.803 -1.648 1.00 2.49 H new ATOM 0 HZ2 LYS A 157 -6.501 16.500 -3.289 1.00 2.49 H new ATOM 0 HZ3 LYS A 157 -7.307 15.608 -2.091 1.00 2.49 H new ATOM 371 N PHE A 158 -1.545 12.126 -6.255 1.00 0.48 N ATOM 372 CA PHE A 158 -0.228 11.420 -6.355 1.00 0.46 C ATOM 373 C PHE A 158 0.035 10.445 -5.180 1.00 0.35 C ATOM 374 O PHE A 158 -0.666 10.416 -4.188 1.00 0.35 O ATOM 375 CB PHE A 158 0.869 12.500 -6.364 1.00 0.57 C ATOM 376 CG PHE A 158 0.976 13.118 -4.983 1.00 0.55 C ATOM 377 CD1 PHE A 158 -0.011 13.997 -4.524 1.00 1.35 C ATOM 378 CD2 PHE A 158 2.040 12.765 -4.149 1.00 1.27 C ATOM 379 CE1 PHE A 158 0.072 14.529 -3.235 1.00 1.37 C ATOM 380 CE2 PHE A 158 2.122 13.293 -2.858 1.00 1.31 C ATOM 381 CZ PHE A 158 1.137 14.176 -2.399 1.00 0.66 C ATOM 0 H PHE A 158 -1.501 13.118 -6.487 1.00 0.48 H new ATOM 0 HA PHE A 158 -0.231 10.817 -7.263 1.00 0.46 H new ATOM 0 HB2 PHE A 158 1.824 12.062 -6.654 1.00 0.57 H new ATOM 0 HB3 PHE A 158 0.634 13.268 -7.101 1.00 0.57 H new ATOM 0 HD1 PHE A 158 -0.837 14.264 -5.166 1.00 1.35 H new ATOM 0 HD2 PHE A 158 2.800 12.084 -4.503 1.00 1.27 H new ATOM 0 HE1 PHE A 158 -0.686 15.213 -2.884 1.00 1.37 H new ATOM 0 HE2 PHE A 158 2.945 13.020 -2.214 1.00 1.31 H new ATOM 0 HZ PHE A 158 1.199 14.584 -1.401 1.00 0.66 H new ATOM 391 N LEU A 159 1.096 9.691 -5.306 1.00 0.35 N ATOM 392 CA LEU A 159 1.525 8.733 -4.242 1.00 0.33 C ATOM 393 C LEU A 159 2.925 9.160 -3.774 1.00 0.31 C ATOM 394 O LEU A 159 3.761 9.527 -4.580 1.00 0.41 O ATOM 395 CB LEU A 159 1.636 7.319 -4.849 1.00 0.46 C ATOM 396 CG LEU A 159 1.360 6.184 -3.830 1.00 0.51 C ATOM 397 CD1 LEU A 159 1.771 6.547 -2.398 1.00 1.04 C ATOM 398 CD2 LEU A 159 -0.118 5.846 -3.857 1.00 1.16 C ATOM 0 H LEU A 159 1.701 9.700 -6.127 1.00 0.35 H new ATOM 0 HA LEU A 159 0.810 8.731 -3.419 1.00 0.33 H new ATOM 0 HB2 LEU A 159 0.933 7.232 -5.677 1.00 0.46 H new ATOM 0 HB3 LEU A 159 2.635 7.188 -5.264 1.00 0.46 H new ATOM 0 HG LEU A 159 1.966 5.328 -4.127 1.00 0.51 H new ATOM 0 HD11 LEU A 159 1.552 5.711 -1.734 1.00 1.04 H new ATOM 0 HD12 LEU A 159 2.839 6.763 -2.370 1.00 1.04 H new ATOM 0 HD13 LEU A 159 1.215 7.426 -2.071 1.00 1.04 H new ATOM 0 HD21 LEU A 159 -0.322 5.048 -3.143 1.00 1.16 H new ATOM 0 HD22 LEU A 159 -0.698 6.729 -3.590 1.00 1.16 H new ATOM 0 HD23 LEU A 159 -0.398 5.517 -4.858 1.00 1.16 H new ATOM 410 N LEU A 160 3.191 9.118 -2.494 1.00 0.27 N ATOM 411 CA LEU A 160 4.529 9.521 -1.991 1.00 0.32 C ATOM 412 C LEU A 160 5.177 8.323 -1.291 1.00 0.34 C ATOM 413 O LEU A 160 4.691 7.214 -1.380 1.00 0.66 O ATOM 414 CB LEU A 160 4.345 10.660 -0.991 1.00 0.43 C ATOM 415 CG LEU A 160 3.359 10.242 0.117 1.00 0.57 C ATOM 416 CD1 LEU A 160 4.004 10.451 1.490 1.00 1.21 C ATOM 417 CD2 LEU A 160 2.086 11.091 0.023 1.00 1.23 C ATOM 0 H LEU A 160 2.532 8.819 -1.775 1.00 0.27 H new ATOM 0 HA LEU A 160 5.165 9.848 -2.813 1.00 0.32 H new ATOM 0 HB2 LEU A 160 5.306 10.926 -0.551 1.00 0.43 H new ATOM 0 HB3 LEU A 160 3.973 11.547 -1.504 1.00 0.43 H new ATOM 0 HG LEU A 160 3.106 9.189 -0.010 1.00 0.57 H new ATOM 0 HD11 LEU A 160 3.303 10.154 2.270 1.00 1.21 H new ATOM 0 HD12 LEU A 160 4.907 9.845 1.564 1.00 1.21 H new ATOM 0 HD13 LEU A 160 4.262 11.503 1.615 1.00 1.21 H new ATOM 0 HD21 LEU A 160 1.391 10.793 0.808 1.00 1.23 H new ATOM 0 HD22 LEU A 160 2.341 12.144 0.145 1.00 1.23 H new ATOM 0 HD23 LEU A 160 1.620 10.941 -0.951 1.00 1.23 H new ATOM 429 N ASN A 161 6.271 8.526 -0.591 1.00 0.37 N ATOM 430 CA ASN A 161 6.929 7.376 0.115 1.00 0.36 C ATOM 431 C ASN A 161 5.895 6.699 1.025 1.00 0.34 C ATOM 432 O ASN A 161 5.602 7.173 2.107 1.00 0.43 O ATOM 433 CB ASN A 161 8.116 7.878 0.948 1.00 0.48 C ATOM 434 CG ASN A 161 7.655 8.951 1.940 1.00 1.30 C ATOM 435 OD1 ASN A 161 6.702 9.662 1.690 1.00 2.21 O ATOM 436 ND2 ASN A 161 8.298 9.097 3.065 1.00 1.91 N ATOM 0 H ASN A 161 6.733 9.428 -0.478 1.00 0.37 H new ATOM 0 HA ASN A 161 7.301 6.659 -0.617 1.00 0.36 H new ATOM 0 HB2 ASN A 161 8.569 7.046 1.487 1.00 0.48 H new ATOM 0 HB3 ASN A 161 8.883 8.287 0.290 1.00 0.48 H new ATOM 0 HD21 ASN A 161 8.001 9.807 3.734 1.00 1.91 H new ATOM 0 HD22 ASN A 161 9.098 8.501 3.276 1.00 1.91 H new ATOM 443 N GLY A 162 5.320 5.610 0.575 1.00 0.30 N ATOM 444 CA GLY A 162 4.281 4.927 1.397 1.00 0.34 C ATOM 445 C GLY A 162 4.498 3.421 1.366 1.00 0.34 C ATOM 446 O GLY A 162 5.563 2.929 1.692 1.00 0.52 O ATOM 0 H GLY A 162 5.526 5.169 -0.321 1.00 0.30 H new ATOM 0 HA2 GLY A 162 4.324 5.288 2.425 1.00 0.34 H new ATOM 0 HA3 GLY A 162 3.288 5.167 1.016 1.00 0.34 H new ATOM 450 N PHE A 163 3.489 2.685 0.982 1.00 0.31 N ATOM 451 CA PHE A 163 3.618 1.205 0.931 1.00 0.32 C ATOM 452 C PHE A 163 3.161 0.688 -0.435 1.00 0.32 C ATOM 453 O PHE A 163 1.999 0.789 -0.792 1.00 0.34 O ATOM 454 CB PHE A 163 2.734 0.582 2.015 1.00 0.38 C ATOM 455 CG PHE A 163 3.476 0.550 3.328 1.00 0.44 C ATOM 456 CD1 PHE A 163 4.394 -0.475 3.589 1.00 1.26 C ATOM 457 CD2 PHE A 163 3.243 1.542 4.288 1.00 1.36 C ATOM 458 CE1 PHE A 163 5.077 -0.508 4.810 1.00 1.30 C ATOM 459 CE2 PHE A 163 3.927 1.509 5.508 1.00 1.47 C ATOM 460 CZ PHE A 163 4.843 0.485 5.770 1.00 0.77 C ATOM 0 H PHE A 163 2.579 3.050 0.701 1.00 0.31 H new ATOM 0 HA PHE A 163 4.661 0.933 1.094 1.00 0.32 H new ATOM 0 HB2 PHE A 163 1.814 1.157 2.121 1.00 0.38 H new ATOM 0 HB3 PHE A 163 2.446 -0.429 1.725 1.00 0.38 H new ATOM 0 HD1 PHE A 163 4.575 -1.240 2.848 1.00 1.26 H new ATOM 0 HD2 PHE A 163 2.535 2.333 4.087 1.00 1.36 H new ATOM 0 HE1 PHE A 163 5.784 -1.299 5.012 1.00 1.30 H new ATOM 0 HE2 PHE A 163 3.748 2.275 6.248 1.00 1.47 H new ATOM 0 HZ PHE A 163 5.370 0.460 6.712 1.00 0.77 H new ATOM 470 N ARG A 164 4.067 0.133 -1.196 1.00 0.33 N ATOM 471 CA ARG A 164 3.702 -0.409 -2.537 1.00 0.36 C ATOM 472 C ARG A 164 3.984 -1.908 -2.583 1.00 0.37 C ATOM 473 O ARG A 164 5.000 -2.374 -2.100 1.00 0.46 O ATOM 474 CB ARG A 164 4.543 0.249 -3.631 1.00 0.43 C ATOM 475 CG ARG A 164 5.999 0.396 -3.171 1.00 0.86 C ATOM 476 CD ARG A 164 6.885 0.734 -4.371 1.00 1.36 C ATOM 477 NE ARG A 164 7.251 -0.521 -5.086 1.00 1.47 N ATOM 478 CZ ARG A 164 7.682 -0.469 -6.316 1.00 1.91 C ATOM 479 NH1 ARG A 164 8.920 -0.137 -6.559 1.00 2.47 N ATOM 480 NH2 ARG A 164 6.875 -0.747 -7.303 1.00 2.49 N ATOM 0 H ARG A 164 5.050 0.031 -0.944 1.00 0.33 H new ATOM 0 HA ARG A 164 2.644 -0.205 -2.702 1.00 0.36 H new ATOM 0 HB2 ARG A 164 4.501 -0.350 -4.541 1.00 0.43 H new ATOM 0 HB3 ARG A 164 4.132 1.228 -3.875 1.00 0.43 H new ATOM 0 HG2 ARG A 164 6.075 1.180 -2.418 1.00 0.86 H new ATOM 0 HG3 ARG A 164 6.339 -0.529 -2.704 1.00 0.86 H new ATOM 0 HD2 ARG A 164 6.360 1.410 -5.046 1.00 1.36 H new ATOM 0 HD3 ARG A 164 7.785 1.251 -4.038 1.00 1.36 H new ATOM 0 HE ARG A 164 7.164 -1.421 -4.614 1.00 1.47 H new ATOM 0 HH11 ARG A 164 9.550 0.082 -5.787 1.00 2.47 H new ATOM 0 HH12 ARG A 164 9.258 -0.096 -7.521 1.00 2.47 H new ATOM 0 HH21 ARG A 164 5.907 -1.005 -7.113 1.00 2.49 H new ATOM 0 HH22 ARG A 164 7.212 -0.706 -8.265 1.00 2.49 H new ATOM 494 N CYS A 165 3.102 -2.661 -3.185 1.00 0.39 N ATOM 495 CA CYS A 165 3.318 -4.129 -3.301 1.00 0.43 C ATOM 496 C CYS A 165 4.347 -4.368 -4.403 1.00 0.49 C ATOM 497 O CYS A 165 4.156 -3.954 -5.534 1.00 0.54 O ATOM 498 CB CYS A 165 1.997 -4.806 -3.665 1.00 0.49 C ATOM 499 SG CYS A 165 2.212 -6.604 -3.713 1.00 1.19 S ATOM 0 H CYS A 165 2.237 -2.318 -3.603 1.00 0.39 H new ATOM 0 HA CYS A 165 3.676 -4.542 -2.358 1.00 0.43 H new ATOM 0 HB2 CYS A 165 1.231 -4.543 -2.935 1.00 0.49 H new ATOM 0 HB3 CYS A 165 1.650 -4.447 -4.634 1.00 0.49 H new ATOM 504 N GLN A 166 5.442 -5.012 -4.074 1.00 0.53 N ATOM 505 CA GLN A 166 6.512 -5.260 -5.091 1.00 0.62 C ATOM 506 C GLN A 166 6.273 -6.575 -5.848 1.00 0.71 C ATOM 507 O GLN A 166 7.178 -7.106 -6.465 1.00 0.97 O ATOM 508 CB GLN A 166 7.870 -5.328 -4.392 1.00 0.64 C ATOM 509 CG GLN A 166 8.982 -5.056 -5.409 1.00 1.46 C ATOM 510 CD GLN A 166 10.274 -5.737 -4.952 1.00 1.71 C ATOM 511 OE1 GLN A 166 11.284 -5.004 -4.570 1.00 2.06 O flip ATOM 512 NE2 GLN A 166 10.365 -6.948 -4.945 1.00 2.33 N flip ATOM 0 H GLN A 166 5.641 -5.377 -3.143 1.00 0.53 H new ATOM 0 HA GLN A 166 6.492 -4.440 -5.809 1.00 0.62 H new ATOM 0 HB2 GLN A 166 7.913 -4.596 -3.586 1.00 0.64 H new ATOM 0 HB3 GLN A 166 8.009 -6.310 -3.939 1.00 0.64 H new ATOM 0 HG2 GLN A 166 8.690 -5.429 -6.391 1.00 1.46 H new ATOM 0 HG3 GLN A 166 9.141 -3.982 -5.510 1.00 1.46 H new ATOM 0 HE21 GLN A 166 9.575 -7.520 -5.244 1.00 2.33 H new ATOM 0 HE22 GLN A 166 11.231 -7.393 -4.640 1.00 2.33 H new ATOM 521 N THR A 167 5.074 -7.097 -5.821 1.00 0.62 N ATOM 522 CA THR A 167 4.789 -8.366 -6.557 1.00 0.71 C ATOM 523 C THR A 167 3.793 -8.069 -7.678 1.00 0.69 C ATOM 524 O THR A 167 3.847 -8.655 -8.744 1.00 0.82 O ATOM 525 CB THR A 167 4.206 -9.414 -5.605 1.00 0.77 C ATOM 526 OG1 THR A 167 4.449 -9.032 -4.257 1.00 1.20 O ATOM 527 CG2 THR A 167 4.853 -10.776 -5.876 1.00 1.27 C ATOM 0 H THR A 167 4.279 -6.699 -5.321 1.00 0.62 H new ATOM 0 HA THR A 167 5.715 -8.761 -6.976 1.00 0.71 H new ATOM 0 HB THR A 167 3.131 -9.485 -5.770 1.00 0.77 H new ATOM 0 HG1 THR A 167 3.877 -8.271 -4.024 1.00 1.20 H new ATOM 0 HG21 THR A 167 4.435 -11.519 -5.196 1.00 1.27 H new ATOM 0 HG22 THR A 167 4.655 -11.074 -6.906 1.00 1.27 H new ATOM 0 HG23 THR A 167 5.929 -10.705 -5.719 1.00 1.27 H new ATOM 535 N CYS A 168 2.892 -7.153 -7.442 1.00 0.62 N ATOM 536 CA CYS A 168 1.891 -6.791 -8.483 1.00 0.69 C ATOM 537 C CYS A 168 2.137 -5.350 -8.942 1.00 0.68 C ATOM 538 O CYS A 168 1.835 -4.992 -10.067 1.00 0.80 O ATOM 539 CB CYS A 168 0.476 -6.911 -7.907 1.00 0.74 C ATOM 540 SG CYS A 168 0.339 -5.914 -6.400 1.00 0.74 S ATOM 0 H CYS A 168 2.807 -6.637 -6.566 1.00 0.62 H new ATOM 0 HA CYS A 168 1.990 -7.468 -9.331 1.00 0.69 H new ATOM 0 HB2 CYS A 168 -0.255 -6.577 -8.643 1.00 0.74 H new ATOM 0 HB3 CYS A 168 0.251 -7.954 -7.685 1.00 0.74 H new ATOM 545 N GLY A 169 2.669 -4.514 -8.077 1.00 0.60 N ATOM 546 CA GLY A 169 2.916 -3.099 -8.460 1.00 0.64 C ATOM 547 C GLY A 169 1.786 -2.250 -7.891 1.00 0.58 C ATOM 548 O GLY A 169 1.255 -1.378 -8.554 1.00 0.69 O ATOM 0 H GLY A 169 2.940 -4.758 -7.124 1.00 0.60 H new ATOM 0 HA2 GLY A 169 3.877 -2.762 -8.072 1.00 0.64 H new ATOM 0 HA3 GLY A 169 2.957 -3.000 -9.545 1.00 0.64 H new ATOM 552 N TYR A 170 1.415 -2.503 -6.662 1.00 0.51 N ATOM 553 CA TYR A 170 0.314 -1.715 -6.034 1.00 0.48 C ATOM 554 C TYR A 170 0.928 -0.542 -5.281 1.00 0.40 C ATOM 555 O TYR A 170 2.119 -0.525 -5.023 1.00 0.44 O ATOM 556 CB TYR A 170 -0.486 -2.607 -5.074 1.00 0.56 C ATOM 557 CG TYR A 170 -1.951 -2.713 -5.565 1.00 0.70 C ATOM 558 CD1 TYR A 170 -2.871 -2.571 -4.468 1.00 1.38 C ATOM 559 CD2 TYR A 170 -3.090 -3.510 -5.279 1.00 1.53 C ATOM 560 CE1 TYR A 170 -3.628 -3.119 -5.583 1.00 1.50 C ATOM 561 CE2 TYR A 170 -3.439 -2.176 -4.810 1.00 1.72 C ATOM 562 CZ TYR A 170 -2.910 -2.032 -6.137 1.00 1.21 C ATOM 563 OH TYR A 170 -3.205 -0.755 -6.630 1.00 1.51 O ATOM 0 H TYR A 170 1.827 -3.221 -6.067 1.00 0.51 H new ATOM 0 HA TYR A 170 -0.366 -1.343 -6.801 1.00 0.48 H new ATOM 0 HB2 TYR A 170 -0.036 -3.599 -5.022 1.00 0.56 H new ATOM 0 HB3 TYR A 170 -0.458 -2.192 -4.067 1.00 0.56 H new ATOM 0 HD1 TYR A 170 -2.951 -2.251 -3.440 1.00 1.38 H new ATOM 0 HD2 TYR A 170 -3.473 -4.516 -5.361 1.00 1.53 H new ATOM 0 HE1 TYR A 170 -4.329 -3.900 -5.839 1.00 1.50 H new ATOM 0 HE2 TYR A 170 -3.847 -1.628 -3.973 1.00 1.72 H new ATOM 0 HH TYR A 170 -2.378 -0.319 -6.925 1.00 1.51 H new ATOM 573 N LYS A 171 0.143 0.450 -4.944 1.00 0.38 N ATOM 574 CA LYS A 171 0.716 1.624 -4.232 1.00 0.41 C ATOM 575 C LYS A 171 -0.370 2.393 -3.490 1.00 0.39 C ATOM 576 O LYS A 171 -1.404 2.706 -4.054 1.00 0.52 O ATOM 577 CB LYS A 171 1.353 2.556 -5.266 1.00 0.58 C ATOM 578 CG LYS A 171 0.323 2.929 -6.342 1.00 0.60 C ATOM 579 CD LYS A 171 1.024 3.100 -7.695 1.00 1.17 C ATOM 580 CE LYS A 171 0.762 1.876 -8.576 1.00 1.47 C ATOM 581 NZ LYS A 171 0.583 2.312 -9.990 1.00 1.77 N ATOM 0 H LYS A 171 -0.859 0.495 -5.130 1.00 0.38 H new ATOM 0 HA LYS A 171 1.454 1.273 -3.510 1.00 0.41 H new ATOM 0 HB2 LYS A 171 1.722 3.457 -4.777 1.00 0.58 H new ATOM 0 HB3 LYS A 171 2.212 2.068 -5.727 1.00 0.58 H new ATOM 0 HG2 LYS A 171 -0.440 2.154 -6.413 1.00 0.60 H new ATOM 0 HG3 LYS A 171 -0.186 3.853 -6.067 1.00 0.60 H new ATOM 0 HD2 LYS A 171 0.661 4.000 -8.191 1.00 1.17 H new ATOM 0 HD3 LYS A 171 2.096 3.228 -7.545 1.00 1.17 H new ATOM 0 HE2 LYS A 171 1.595 1.176 -8.502 1.00 1.47 H new ATOM 0 HE3 LYS A 171 -0.128 1.350 -8.231 1.00 1.47 H new ATOM 0 HZ1 LYS A 171 0.405 1.481 -10.590 1.00 1.77 H new ATOM 0 HZ2 LYS A 171 -0.225 2.964 -10.053 1.00 1.77 H new ATOM 0 HZ3 LYS A 171 1.444 2.796 -10.316 1.00 1.77 H new ATOM 595 N PHE A 172 -0.129 2.752 -2.249 1.00 0.34 N ATOM 596 CA PHE A 172 -1.142 3.564 -1.514 1.00 0.43 C ATOM 597 C PHE A 172 -0.648 3.987 -0.125 1.00 0.37 C ATOM 598 O PHE A 172 0.402 3.574 0.328 1.00 0.48 O ATOM 599 CB PHE A 172 -2.470 2.822 -1.409 1.00 0.68 C ATOM 600 CG PHE A 172 -2.336 1.367 -1.002 1.00 0.60 C ATOM 601 CD1 PHE A 172 -1.390 0.942 -0.056 1.00 1.33 C ATOM 602 CD2 PHE A 172 -3.236 0.441 -1.546 1.00 1.49 C ATOM 603 CE1 PHE A 172 -1.349 -0.402 0.335 1.00 1.55 C ATOM 604 CE2 PHE A 172 -3.188 -0.901 -1.161 1.00 1.81 C ATOM 605 CZ PHE A 172 -2.246 -1.323 -0.218 1.00 1.42 C ATOM 0 H PHE A 172 0.714 2.520 -1.723 1.00 0.34 H new ATOM 0 HA PHE A 172 -1.299 4.473 -2.094 1.00 0.43 H new ATOM 0 HB2 PHE A 172 -3.104 3.334 -0.685 1.00 0.68 H new ATOM 0 HB3 PHE A 172 -2.980 2.874 -2.371 1.00 0.68 H new ATOM 0 HD1 PHE A 172 -0.695 1.651 0.370 1.00 1.33 H new ATOM 0 HD2 PHE A 172 -3.971 0.767 -2.267 1.00 1.49 H new ATOM 0 HE1 PHE A 172 -0.623 -0.729 1.065 1.00 1.55 H new ATOM 0 HE2 PHE A 172 -3.878 -1.612 -1.591 1.00 1.81 H new ATOM 0 HZ PHE A 172 -2.211 -2.359 0.084 1.00 1.42 H new ATOM 615 N HIS A 173 -1.396 4.842 0.541 1.00 0.34 N ATOM 616 CA HIS A 173 -0.980 5.337 1.890 1.00 0.39 C ATOM 617 C HIS A 173 -1.621 4.476 3.001 1.00 0.46 C ATOM 618 O HIS A 173 -1.999 3.343 2.776 1.00 0.58 O ATOM 619 CB HIS A 173 -1.402 6.815 2.082 1.00 0.41 C ATOM 620 CG HIS A 173 -1.633 7.523 0.793 1.00 0.36 C ATOM 621 ND1 HIS A 173 -2.915 7.729 0.269 1.00 0.37 N ATOM 622 CD2 HIS A 173 -0.768 8.136 -0.048 1.00 0.38 C ATOM 623 CE1 HIS A 173 -2.744 8.457 -0.844 1.00 0.36 C ATOM 624 NE2 HIS A 173 -1.454 8.722 -1.073 1.00 0.37 N ATOM 0 H HIS A 173 -2.282 5.218 0.202 1.00 0.34 H new ATOM 0 HA HIS A 173 0.105 5.263 1.956 1.00 0.39 H new ATOM 0 HB2 HIS A 173 -2.313 6.853 2.680 1.00 0.41 H new ATOM 0 HB3 HIS A 173 -0.629 7.338 2.645 1.00 0.41 H new ATOM 0 HD2 HIS A 173 0.305 8.158 0.073 1.00 0.38 H new ATOM 0 HE1 HIS A 173 -3.552 8.789 -1.479 1.00 0.36 H new ATOM 0 HE2 HIS A 173 -1.063 9.252 -1.852 1.00 0.37 H new ATOM 632 N GLU A 174 -1.730 5.007 4.206 1.00 0.53 N ATOM 633 CA GLU A 174 -2.324 4.230 5.340 1.00 0.60 C ATOM 634 C GLU A 174 -3.850 4.105 5.187 1.00 0.61 C ATOM 635 O GLU A 174 -4.463 3.244 5.790 1.00 0.69 O ATOM 636 CB GLU A 174 -2.005 4.944 6.658 1.00 0.70 C ATOM 637 CG GLU A 174 -0.754 4.329 7.288 1.00 1.56 C ATOM 638 CD GLU A 174 -0.287 5.204 8.453 1.00 2.04 C ATOM 639 OE1 GLU A 174 -1.139 5.739 9.144 1.00 2.61 O ATOM 640 OE2 GLU A 174 0.914 5.324 8.634 1.00 2.56 O ATOM 0 H GLU A 174 -1.429 5.951 4.447 1.00 0.53 H new ATOM 0 HA GLU A 174 -1.895 3.228 5.336 1.00 0.60 H new ATOM 0 HB2 GLU A 174 -1.848 6.007 6.478 1.00 0.70 H new ATOM 0 HB3 GLU A 174 -2.849 4.858 7.343 1.00 0.70 H new ATOM 0 HG2 GLU A 174 -0.970 3.320 7.640 1.00 1.56 H new ATOM 0 HG3 GLU A 174 0.037 4.244 6.543 1.00 1.56 H new ATOM 647 N HIS A 175 -4.466 4.940 4.384 1.00 0.58 N ATOM 648 CA HIS A 175 -5.950 4.850 4.187 1.00 0.62 C ATOM 649 C HIS A 175 -6.315 3.594 3.401 1.00 0.59 C ATOM 650 O HIS A 175 -7.479 3.342 3.143 1.00 0.75 O ATOM 651 CB HIS A 175 -6.419 6.051 3.364 1.00 0.66 C ATOM 652 CG HIS A 175 -6.489 7.272 4.239 1.00 0.80 C ATOM 653 ND1 HIS A 175 -5.374 8.096 4.463 1.00 1.41 N ATOM 654 CD2 HIS A 175 -7.518 7.825 4.956 1.00 1.37 C ATOM 655 CE1 HIS A 175 -5.782 9.080 5.286 1.00 1.28 C ATOM 656 NE2 HIS A 175 -7.076 8.950 5.607 1.00 1.19 N ATOM 0 H HIS A 175 -4.005 5.681 3.856 1.00 0.58 H new ATOM 0 HA HIS A 175 -6.423 4.826 5.169 1.00 0.62 H new ATOM 0 HB2 HIS A 175 -5.733 6.225 2.535 1.00 0.66 H new ATOM 0 HB3 HIS A 175 -7.398 5.846 2.930 1.00 0.66 H new ATOM 0 HD2 HIS A 175 -8.524 7.435 5.002 1.00 1.37 H new ATOM 0 HE1 HIS A 175 -5.145 9.876 5.643 1.00 1.28 H new ATOM 0 HE2 HIS A 175 -7.622 9.563 6.212 1.00 1.19 H new ATOM 664 N CYS A 176 -5.342 2.857 2.935 1.00 0.52 N ATOM 665 CA CYS A 176 -5.634 1.698 2.081 1.00 0.53 C ATOM 666 C CYS A 176 -4.820 0.490 2.537 1.00 0.63 C ATOM 667 O CYS A 176 -4.399 -0.327 1.739 1.00 1.01 O ATOM 668 CB CYS A 176 -5.278 2.087 0.640 1.00 0.51 C ATOM 669 SG CYS A 176 -5.191 3.913 0.447 1.00 0.69 S ATOM 0 H CYS A 176 -4.352 3.020 3.118 1.00 0.52 H new ATOM 0 HA CYS A 176 -6.687 1.424 2.145 1.00 0.53 H new ATOM 0 HB2 CYS A 176 -4.320 1.644 0.367 1.00 0.51 H new ATOM 0 HB3 CYS A 176 -6.024 1.681 -0.044 1.00 0.51 H new ATOM 674 N SER A 177 -4.623 0.363 3.822 1.00 0.69 N ATOM 675 CA SER A 177 -3.868 -0.802 4.359 1.00 0.84 C ATOM 676 C SER A 177 -4.880 -1.888 4.717 1.00 1.00 C ATOM 677 O SER A 177 -4.665 -3.061 4.480 1.00 1.59 O ATOM 678 CB SER A 177 -3.094 -0.379 5.609 1.00 1.01 C ATOM 679 OG SER A 177 -1.744 -0.107 5.258 1.00 1.74 O ATOM 0 H SER A 177 -4.956 1.022 4.526 1.00 0.69 H new ATOM 0 HA SER A 177 -3.158 -1.174 3.620 1.00 0.84 H new ATOM 0 HB2 SER A 177 -3.552 0.506 6.052 1.00 1.01 H new ATOM 0 HB3 SER A 177 -3.134 -1.168 6.360 1.00 1.01 H new ATOM 0 HG SER A 177 -1.247 0.166 6.057 1.00 1.74 H new ATOM 685 N THR A 178 -5.993 -1.489 5.277 1.00 1.20 N ATOM 686 CA THR A 178 -7.051 -2.470 5.651 1.00 1.39 C ATOM 687 C THR A 178 -8.307 -2.204 4.815 1.00 1.28 C ATOM 688 O THR A 178 -9.060 -3.111 4.512 1.00 1.66 O ATOM 689 CB THR A 178 -7.386 -2.319 7.137 1.00 1.84 C ATOM 690 OG1 THR A 178 -7.494 -0.940 7.460 1.00 2.56 O ATOM 691 CG2 THR A 178 -6.280 -2.960 7.979 1.00 2.08 C ATOM 0 H THR A 178 -6.214 -0.517 5.492 1.00 1.20 H new ATOM 0 HA THR A 178 -6.693 -3.482 5.462 1.00 1.39 H new ATOM 0 HB THR A 178 -8.333 -2.815 7.349 1.00 1.84 H new ATOM 0 HG1 THR A 178 -7.710 -0.843 8.411 1.00 2.56 H new ATOM 0 HG21 THR A 178 -6.519 -2.852 9.037 1.00 2.08 H new ATOM 0 HG22 THR A 178 -6.201 -4.018 7.731 1.00 2.08 H new ATOM 0 HG23 THR A 178 -5.331 -2.467 7.769 1.00 2.08 H new ATOM 699 N LYS A 179 -8.541 -0.968 4.440 1.00 1.22 N ATOM 700 CA LYS A 179 -9.749 -0.640 3.624 1.00 1.27 C ATOM 701 C LYS A 179 -9.706 -1.402 2.294 1.00 1.06 C ATOM 702 O LYS A 179 -10.724 -1.603 1.660 1.00 1.35 O ATOM 703 CB LYS A 179 -9.797 0.865 3.347 1.00 1.48 C ATOM 704 CG LYS A 179 -11.131 1.213 2.681 1.00 1.92 C ATOM 705 CD LYS A 179 -11.421 2.711 2.846 1.00 2.06 C ATOM 706 CE LYS A 179 -12.912 2.926 3.145 1.00 2.60 C ATOM 707 NZ LYS A 179 -13.521 3.753 2.064 1.00 2.95 N ATOM 0 H LYS A 179 -7.944 -0.172 4.666 1.00 1.22 H new ATOM 0 HA LYS A 179 -10.639 -0.935 4.179 1.00 1.27 H new ATOM 0 HB2 LYS A 179 -9.685 1.422 4.277 1.00 1.48 H new ATOM 0 HB3 LYS A 179 -8.968 1.154 2.701 1.00 1.48 H new ATOM 0 HG2 LYS A 179 -11.098 0.954 1.623 1.00 1.92 H new ATOM 0 HG3 LYS A 179 -11.934 0.627 3.127 1.00 1.92 H new ATOM 0 HD2 LYS A 179 -10.816 3.120 3.655 1.00 2.06 H new ATOM 0 HD3 LYS A 179 -11.143 3.246 1.938 1.00 2.06 H new ATOM 0 HE2 LYS A 179 -13.422 1.965 3.214 1.00 2.60 H new ATOM 0 HE3 LYS A 179 -13.033 3.421 4.108 1.00 2.60 H new ATOM 0 HZ1 LYS A 179 -14.531 3.899 2.266 1.00 2.95 H new ATOM 0 HZ2 LYS A 179 -13.040 4.674 2.019 1.00 2.95 H new ATOM 0 HZ3 LYS A 179 -13.417 3.263 1.152 1.00 2.95 H new ATOM 721 N VAL A 180 -8.540 -1.836 1.866 1.00 0.84 N ATOM 722 CA VAL A 180 -8.439 -2.594 0.579 1.00 0.97 C ATOM 723 C VAL A 180 -9.393 -3.816 0.640 1.00 1.21 C ATOM 724 O VAL A 180 -9.255 -4.636 1.526 1.00 1.35 O ATOM 725 CB VAL A 180 -6.984 -3.056 0.385 1.00 1.08 C ATOM 726 CG1 VAL A 180 -6.563 -3.973 1.536 1.00 1.33 C ATOM 727 CG2 VAL A 180 -6.850 -3.808 -0.943 1.00 1.58 C ATOM 0 H VAL A 180 -7.656 -1.697 2.355 1.00 0.84 H new ATOM 0 HA VAL A 180 -8.725 -1.962 -0.261 1.00 0.97 H new ATOM 0 HB VAL A 180 -6.337 -2.179 0.373 1.00 1.08 H new ATOM 0 HG11 VAL A 180 -5.532 -4.293 1.387 1.00 1.33 H new ATOM 0 HG12 VAL A 180 -6.643 -3.433 2.479 1.00 1.33 H new ATOM 0 HG13 VAL A 180 -7.214 -4.847 1.562 1.00 1.33 H new ATOM 0 HG21 VAL A 180 -5.818 -4.133 -1.075 1.00 1.58 H new ATOM 0 HG22 VAL A 180 -7.506 -4.678 -0.936 1.00 1.58 H new ATOM 0 HG23 VAL A 180 -7.131 -3.149 -1.764 1.00 1.58 H new ATOM 737 N PRO A 181 -10.350 -3.906 -0.275 1.00 1.65 N ATOM 738 CA PRO A 181 -11.320 -5.020 -0.271 1.00 2.01 C ATOM 739 C PRO A 181 -10.663 -6.312 -0.775 1.00 1.84 C ATOM 740 O PRO A 181 -10.152 -7.090 0.009 1.00 2.32 O ATOM 741 CB PRO A 181 -12.437 -4.537 -1.206 1.00 2.73 C ATOM 742 CG PRO A 181 -11.807 -3.460 -2.118 1.00 2.82 C ATOM 743 CD PRO A 181 -10.556 -2.943 -1.386 1.00 2.11 C ATOM 0 HA PRO A 181 -11.697 -5.260 0.723 1.00 2.01 H new ATOM 0 HB2 PRO A 181 -12.833 -5.363 -1.797 1.00 2.73 H new ATOM 0 HB3 PRO A 181 -13.270 -4.125 -0.636 1.00 2.73 H new ATOM 0 HG2 PRO A 181 -11.542 -3.880 -3.088 1.00 2.82 H new ATOM 0 HG3 PRO A 181 -12.511 -2.649 -2.303 1.00 2.82 H new ATOM 0 HD2 PRO A 181 -9.692 -2.912 -2.050 1.00 2.11 H new ATOM 0 HD3 PRO A 181 -10.706 -1.931 -1.011 1.00 2.11 H new ATOM 751 N THR A 182 -10.663 -6.550 -2.066 1.00 1.88 N ATOM 752 CA THR A 182 -10.028 -7.789 -2.591 1.00 2.18 C ATOM 753 C THR A 182 -8.525 -7.706 -2.354 1.00 1.96 C ATOM 754 O THR A 182 -7.853 -6.859 -2.914 1.00 2.47 O ATOM 755 CB THR A 182 -10.298 -7.912 -4.091 1.00 2.89 C ATOM 756 OG1 THR A 182 -11.642 -7.544 -4.363 1.00 3.30 O ATOM 757 CG2 THR A 182 -10.058 -9.355 -4.538 1.00 3.61 C ATOM 0 H THR A 182 -11.075 -5.939 -2.772 1.00 1.88 H new ATOM 0 HA THR A 182 -10.441 -8.659 -2.081 1.00 2.18 H new ATOM 0 HB THR A 182 -9.626 -7.250 -4.636 1.00 2.89 H new ATOM 0 HG1 THR A 182 -11.814 -7.621 -5.325 1.00 3.30 H new ATOM 0 HG21 THR A 182 -10.251 -9.441 -5.607 1.00 3.61 H new ATOM 0 HG22 THR A 182 -9.024 -9.633 -4.332 1.00 3.61 H new ATOM 0 HG23 THR A 182 -10.728 -10.021 -3.994 1.00 3.61 H new ATOM 765 N MET A 183 -7.985 -8.579 -1.538 1.00 2.01 N ATOM 766 CA MET A 183 -6.514 -8.547 -1.277 1.00 2.29 C ATOM 767 C MET A 183 -5.780 -8.725 -2.608 1.00 2.50 C ATOM 768 O MET A 183 -6.402 -8.929 -3.635 1.00 2.95 O ATOM 769 CB MET A 183 -6.132 -9.678 -0.313 1.00 2.85 C ATOM 770 CG MET A 183 -5.150 -9.149 0.742 1.00 3.15 C ATOM 771 SD MET A 183 -6.046 -8.722 2.258 1.00 4.13 S ATOM 772 CE MET A 183 -5.326 -10.005 3.313 1.00 4.75 C ATOM 0 H MET A 183 -8.498 -9.309 -1.044 1.00 2.01 H new ATOM 0 HA MET A 183 -6.236 -7.595 -0.824 1.00 2.29 H new ATOM 0 HB2 MET A 183 -7.025 -10.072 0.172 1.00 2.85 H new ATOM 0 HB3 MET A 183 -5.679 -10.502 -0.865 1.00 2.85 H new ATOM 0 HG2 MET A 183 -4.392 -9.903 0.957 1.00 3.15 H new ATOM 0 HG3 MET A 183 -4.628 -8.272 0.359 1.00 3.15 H new ATOM 0 HE1 MET A 183 -5.744 -9.928 4.317 1.00 4.75 H new ATOM 0 HE2 MET A 183 -5.555 -10.987 2.899 1.00 4.75 H new ATOM 0 HE3 MET A 183 -4.245 -9.874 3.359 1.00 4.75 H new ATOM 782 N CYS A 184 -4.479 -8.636 -2.607 1.00 2.61 N ATOM 783 CA CYS A 184 -3.729 -8.784 -3.883 1.00 2.94 C ATOM 784 C CYS A 184 -3.585 -10.262 -4.239 1.00 3.94 C ATOM 785 O CYS A 184 -2.654 -10.930 -3.830 1.00 4.53 O ATOM 786 CB CYS A 184 -2.351 -8.135 -3.743 1.00 2.91 C ATOM 787 SG CYS A 184 -2.359 -6.523 -4.564 1.00 2.37 S ATOM 0 H CYS A 184 -3.905 -8.468 -1.781 1.00 2.61 H new ATOM 0 HA CYS A 184 -4.278 -8.288 -4.683 1.00 2.94 H new ATOM 0 HB2 CYS A 184 -2.098 -8.017 -2.689 1.00 2.91 H new ATOM 0 HB3 CYS A 184 -1.588 -8.776 -4.185 1.00 2.91 H new ATOM 792 N VAL A 185 -4.504 -10.763 -5.021 1.00 4.47 N ATOM 793 CA VAL A 185 -4.453 -12.186 -5.449 1.00 5.50 C ATOM 794 C VAL A 185 -4.683 -12.235 -6.959 1.00 6.05 C ATOM 795 O VAL A 185 -5.391 -13.082 -7.469 1.00 6.59 O ATOM 796 CB VAL A 185 -5.547 -12.987 -4.728 1.00 5.94 C ATOM 797 CG1 VAL A 185 -5.449 -14.466 -5.118 1.00 6.23 C ATOM 798 CG2 VAL A 185 -5.375 -12.850 -3.212 1.00 6.49 C ATOM 0 H VAL A 185 -5.298 -10.236 -5.385 1.00 4.47 H new ATOM 0 HA VAL A 185 -3.485 -12.621 -5.200 1.00 5.50 H new ATOM 0 HB VAL A 185 -6.523 -12.598 -5.020 1.00 5.94 H new ATOM 0 HG11 VAL A 185 -6.227 -15.030 -4.604 1.00 6.23 H new ATOM 0 HG12 VAL A 185 -5.579 -14.568 -6.195 1.00 6.23 H new ATOM 0 HG13 VAL A 185 -4.471 -14.854 -4.832 1.00 6.23 H new ATOM 0 HG21 VAL A 185 -6.153 -13.420 -2.705 1.00 6.49 H new ATOM 0 HG22 VAL A 185 -4.397 -13.233 -2.921 1.00 6.49 H new ATOM 0 HG23 VAL A 185 -5.452 -11.800 -2.930 1.00 6.49 H new ATOM 808 N ASP A 186 -4.087 -11.316 -7.671 1.00 6.26 N ATOM 809 CA ASP A 186 -4.258 -11.277 -9.152 1.00 7.17 C ATOM 810 C ASP A 186 -3.291 -12.267 -9.802 1.00 7.67 C ATOM 811 O ASP A 186 -2.388 -12.774 -9.163 1.00 7.82 O ATOM 812 CB ASP A 186 -3.977 -9.858 -9.661 1.00 7.69 C ATOM 813 CG ASP A 186 -2.565 -9.430 -9.257 1.00 7.66 C ATOM 814 OD1 ASP A 186 -1.622 -9.971 -9.812 1.00 7.87 O ATOM 815 OD2 ASP A 186 -2.449 -8.566 -8.404 1.00 7.73 O ATOM 0 H ASP A 186 -3.486 -10.587 -7.288 1.00 6.26 H new ATOM 0 HA ASP A 186 -5.280 -11.553 -9.411 1.00 7.17 H new ATOM 0 HB2 ASP A 186 -4.080 -9.824 -10.746 1.00 7.69 H new ATOM 0 HB3 ASP A 186 -4.709 -9.163 -9.249 1.00 7.69 H new ATOM 820 N TRP A 187 -3.476 -12.546 -11.066 1.00 8.19 N ATOM 821 CA TRP A 187 -2.570 -13.503 -11.766 1.00 8.91 C ATOM 822 C TRP A 187 -2.878 -13.490 -13.274 1.00 9.12 C ATOM 823 O TRP A 187 -2.240 -14.237 -13.995 1.00 9.20 O ATOM 824 CB TRP A 187 -2.734 -14.915 -11.130 1.00 9.61 C ATOM 825 CG TRP A 187 -3.670 -15.812 -11.903 1.00 10.21 C ATOM 826 CD1 TRP A 187 -3.375 -17.073 -12.297 1.00 10.49 C ATOM 827 CD2 TRP A 187 -5.025 -15.545 -12.373 1.00 10.84 C ATOM 828 NE1 TRP A 187 -4.460 -17.597 -12.975 1.00 11.25 N ATOM 829 CE2 TRP A 187 -5.501 -16.696 -13.050 1.00 11.48 C ATOM 830 CE3 TRP A 187 -5.881 -14.433 -12.281 1.00 11.14 C ATOM 831 CZ2 TRP A 187 -6.775 -16.738 -13.615 1.00 12.30 C ATOM 832 CZ3 TRP A 187 -7.165 -14.474 -12.849 1.00 11.99 C ATOM 833 CH2 TRP A 187 -7.610 -15.623 -13.515 1.00 12.54 C ATOM 834 OXT TRP A 187 -3.744 -12.729 -13.673 1.00 9.43 O ATOM 0 H TRP A 187 -4.217 -12.151 -11.645 1.00 8.19 H new ATOM 0 HA TRP A 187 -1.527 -13.209 -11.649 1.00 8.91 H new ATOM 0 HB2 TRP A 187 -1.756 -15.392 -11.064 1.00 9.61 H new ATOM 0 HB3 TRP A 187 -3.105 -14.806 -10.111 1.00 9.61 H new ATOM 0 HD1 TRP A 187 -2.443 -17.587 -12.112 1.00 10.49 H new ATOM 0 HE1 TRP A 187 -4.487 -18.536 -13.372 1.00 11.25 H new ATOM 0 HE3 TRP A 187 -5.549 -13.541 -11.770 1.00 11.14 H new ATOM 0 HZ2 TRP A 187 -7.114 -17.627 -14.127 1.00 12.30 H new ATOM 0 HZ3 TRP A 187 -7.813 -13.614 -12.772 1.00 11.99 H new ATOM 0 HH2 TRP A 187 -8.598 -15.647 -13.951 1.00 12.54 H new TER 845 TRP A 187 HETATM 846 ZN ZN A 1 -4.372 6.196 -0.072 1.00 0.38 ZN HETATM 847 ZN ZN A 2 -0.103 -6.110 -3.993 1.00 0.80 ZN CONECT 56 847 CONECT 286 846 CONECT 327 846 CONECT 499 847 CONECT 540 847 CONECT 621 846 CONECT 669 846 CONECT 787 847 CONECT 846 286 327 621 669 CONECT 847 56 499 540 787 END