USER MOD reduce.3.24.130724 H: found=0, std=0, add=593, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 596 hydrogens (0 hets) HEADER ANTIVIRAL PROTEIN 25-MAR-99 1VMP TITLE STRUCTURE OF THE ANTI-HIV CHEMOKINE VMIP-II COMPND MOL_ID: 1; COMPND 2 MOLECULE: PROTEIN (ANTI-HIV CHEMOKINE MIP VII); COMPND 3 CHAIN: A; COMPND 4 SYNONYM: VMIP-II; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN HERPESVIRUS 8; SOURCE 3 ORGANISM_TAXID: 37296; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_CELL_LINE: BL21; SOURCE 7 EXPRESSION_SYSTEM_PLASMID: PET32A+; SOURCE 8 OTHER_DETAILS: SYNTHETIC GENE KEYWDS VMIP-II, CHEMOKINE, MONOMER, SARCOMA, HERPESVIRUS, HHV-8, KEYWDS 2 KAPOSI'S, ANTIVIRAL PROTEIN EXPDTA SOLUTION NMR AUTHOR A.C.LIWANG,Z.-X.WANG,Y.SUN,S.C.PEIPER,P.J.LIWANG REVDAT 3 24-FEB-09 1VMP 1 VERSN REVDAT 2 01-APR-03 1VMP 1 JRNL REVDAT 1 24-NOV-99 1VMP 0 JRNL AUTH A.C.LIWANG,Z.X.WANG,Y.SUN,S.C.PEIPER,P.J.LIWANG JRNL TITL THE SOLUTION STRUCTURE OF THE ANTI-HIV CHEMOKINE JRNL TITL 2 VMIP-II. JRNL REF PROTEIN SCI. V. 8 2270 1999 JRNL REFN ISSN 0961-8368 JRNL PMID 10595530 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES WERE CALCULATED USING REMARK 3 THE SIMULATED ANNEALING PROTOCOL OF NILGES ET AL. (1988) FEBS REMARK 3 LETT. 229, 129-136 USING THE PROGRAM XPLOR 3.1 (BRUNGER) REMARK 3 MODIFIED TO INCORPORATE COUPLING CONSTANTS (GARRETT EL AL. REMARK 3 (1984) J. MAGN. RESON. SER. B 104, 99-103) AND A REMARK 3 CONFORMATIONAL DATA BASE POTENTIAL (KUSZEWSKI ET AL. (1996) REMARK 3 PROTEIN SCI 5, 1067- 1080 AND (1997) J. MAGN. RESON. 125, 171- REMARK 3 177). REMARK 4 REMARK 4 1VMP COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 31-MAR-99. REMARK 100 THE RCSB ID CODE IS RCSB000754. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 5.4 REMARK 210 IONIC STRENGTH : 0.01 REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D NOESY, 4D NOESY, 3D TOCSY, REMARK 210 HNHA, HNHB, HACAHB, HBHACONH, REMARK 210 CBCACONH, CBCANH, HCCHCOSY, REMARK 210 HCCHTOCSY, CC(CO)NH REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : UNITY PLUS REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR MODIFIED REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 30 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : MINIMIZED MEAN STRUCTURE REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: MEAN STRUCTURE. THE STRUCTURE WAS DETERMINED USING REMARK 210 TRIPLE-RESONANCE NMR SPECTROSCOPY ON 13C, 15N-LABELED VMIP-II REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 GLN A 25 -57.41 -9.45 REMARK 500 CYS A 38 -151.94 -72.37 REMARK 500 LYS A 48 -9.17 -58.68 REMARK 500 ASP A 60 -70.70 -47.81 REMARK 500 REMARK 500 REMARK: NULL DBREF 1VMP A 4 74 UNP Q98157 VMI2_HHV8 24 94 SEQRES 1 A 71 LEU GLY ALA SER TRP HIS ARG PRO ASP LYS CYS CYS LEU SEQRES 2 A 71 GLY TYR GLN LYS ARG PRO LEU PRO GLN VAL LEU LEU SER SEQRES 3 A 71 SER TRP TYR PRO THR SER GLN LEU CYS SER LYS PRO GLY SEQRES 4 A 71 VAL ILE PHE LEU THR LYS ARG GLY ARG GLN VAL CYS ALA SEQRES 5 A 71 ASP LYS SER LYS ASP TRP VAL LYS LYS LEU MET GLN GLN SEQRES 6 A 71 LEU PRO VAL THR ALA ARG HELIX 1 1 GLN A 25 LEU A 27 5 3 HELIX 2 2 ASP A 60 GLN A 68 1 9 SHEET 1 A 2 LEU A 28 THR A 34 0 SHEET 2 A 2 GLY A 42 THR A 47 -1 N LEU A 46 O SER A 29 SSBOND *** CYS A 14 CYS A 38 1555 1555 2.02 SSBOND *** CYS A 15 CYS A 54 1555 1555 2.02 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 29 SER OG : rot -61:sc= 1.26 USER MOD Set 1.2: A 30 SER OG : rot 95:sc= 0.82 USER MOD Set 1.3: A 72 THR OG1 : rot -162:sc= 0.782 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 140:sc= -0.182 USER MOD Single : A 19 GLN : amide:sc= -1.25! X(o=-1.2!,f=-1.7) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN :FLIP amide:sc= -3.27 F(o=-4.9!,f=-3.3) USER MOD Single : A 32 TYR OH : rot -130:sc= -3.52! USER MOD Single : A 34 THR OG1 : rot 170:sc= -1.56! USER MOD Single : A 35 SER OG : rot 180:sc= -0.446 USER MOD Single : A 36 GLN : amide:sc= -0.0227 K(o=-0.023,f=-1.8!) USER MOD Single : A 39 SER OG : rot 180:sc= -0.137 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 150:sc= -0.471 USER MOD Single : A 48 LYS NZ :NH3+ -165:sc= -0.0161 (180deg=-0.312) USER MOD Single : A 52 GLN :FLIP amide:sc= -2.04 F(o=-2.6!,f=-2) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= -0.0628 USER MOD Single : A 59 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0436) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 MET CE :methyl 165:sc= -2.62 (180deg=-2.89) USER MOD Single : A 67 GLN : amide:sc= -0.0176 X(o=-0.018,f=0) USER MOD Single : A 68 GLN :FLIP amide:sc= -1.89 F(o=-2.7,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 4 23.482 -2.813 14.077 1.00 4.05 N ATOM 2 CA LEU A 4 24.675 -3.398 13.401 1.00 3.62 C ATOM 3 C LEU A 4 24.220 -4.468 12.405 1.00 3.29 C ATOM 4 O LEU A 4 23.672 -5.486 12.783 1.00 3.70 O ATOM 5 CB LEU A 4 25.599 -4.035 14.447 1.00 4.01 C ATOM 6 CG LEU A 4 26.208 -2.945 15.338 1.00 4.46 C ATOM 7 CD1 LEU A 4 26.961 -3.598 16.500 1.00 5.05 C ATOM 8 CD2 LEU A 4 27.181 -2.091 14.516 1.00 4.96 C ATOM 0 HA LEU A 4 25.214 -2.612 12.873 1.00 3.62 H new ATOM 0 HB2 LEU A 4 25.039 -4.744 15.056 1.00 4.01 H new ATOM 0 HB3 LEU A 4 26.391 -4.597 13.952 1.00 4.01 H new ATOM 0 HG LEU A 4 25.412 -2.311 15.729 1.00 4.46 H new ATOM 0 HD11 LEU A 4 27.394 -2.824 17.134 1.00 5.05 H new ATOM 0 HD12 LEU A 4 26.270 -4.203 17.087 1.00 5.05 H new ATOM 0 HD13 LEU A 4 27.756 -4.233 16.108 1.00 5.05 H new ATOM 0 HD21 LEU A 4 27.612 -1.317 15.151 1.00 4.96 H new ATOM 0 HD22 LEU A 4 27.977 -2.723 14.123 1.00 4.96 H new ATOM 0 HD23 LEU A 4 26.646 -1.625 13.689 1.00 4.96 H new ATOM 22 N GLY A 5 24.444 -4.243 11.136 1.00 3.08 N ATOM 23 CA GLY A 5 24.027 -5.242 10.108 1.00 3.18 C ATOM 24 C GLY A 5 23.466 -4.514 8.885 1.00 2.65 C ATOM 25 O GLY A 5 23.994 -3.507 8.455 1.00 2.51 O ATOM 0 H GLY A 5 24.899 -3.408 10.767 1.00 3.08 H new ATOM 0 HA2 GLY A 5 24.878 -5.858 9.819 1.00 3.18 H new ATOM 0 HA3 GLY A 5 23.274 -5.913 10.522 1.00 3.18 H new ATOM 29 N ALA A 6 22.399 -5.022 8.323 1.00 2.80 N ATOM 30 CA ALA A 6 21.790 -4.371 7.125 1.00 2.71 C ATOM 31 C ALA A 6 21.094 -3.069 7.543 1.00 2.31 C ATOM 32 O ALA A 6 19.891 -2.928 7.420 1.00 2.47 O ATOM 33 CB ALA A 6 20.770 -5.324 6.495 1.00 3.50 C ATOM 0 H ALA A 6 21.921 -5.864 8.644 1.00 2.80 H new ATOM 0 HA ALA A 6 22.570 -4.141 6.399 1.00 2.71 H new ATOM 0 HB1 ALA A 6 20.323 -4.852 5.620 1.00 3.50 H new ATOM 0 HB2 ALA A 6 21.270 -6.245 6.195 1.00 3.50 H new ATOM 0 HB3 ALA A 6 19.990 -5.554 7.221 1.00 3.50 H new ATOM 39 N SER A 7 21.843 -2.115 8.031 1.00 2.17 N ATOM 40 CA SER A 7 21.234 -0.820 8.454 1.00 2.33 C ATOM 41 C SER A 7 21.037 0.069 7.225 1.00 2.20 C ATOM 42 O SER A 7 20.139 0.887 7.174 1.00 2.39 O ATOM 43 CB SER A 7 22.165 -0.122 9.447 1.00 2.79 C ATOM 44 OG SER A 7 23.419 0.124 8.823 1.00 3.11 O ATOM 0 H SER A 7 22.853 -2.178 8.155 1.00 2.17 H new ATOM 0 HA SER A 7 20.270 -1.004 8.929 1.00 2.33 H new ATOM 0 HB2 SER A 7 21.722 0.816 9.781 1.00 2.79 H new ATOM 0 HB3 SER A 7 22.302 -0.743 10.333 1.00 2.79 H new ATOM 0 HG SER A 7 24.017 0.572 9.457 1.00 3.11 H new ATOM 50 N TRP A 8 21.872 -0.094 6.233 1.00 2.16 N ATOM 51 CA TRP A 8 21.746 0.730 4.994 1.00 2.41 C ATOM 52 C TRP A 8 20.634 0.156 4.112 1.00 2.08 C ATOM 53 O TRP A 8 20.192 0.786 3.170 1.00 2.26 O ATOM 54 CB TRP A 8 23.073 0.713 4.225 1.00 2.88 C ATOM 55 CG TRP A 8 23.774 -0.588 4.458 1.00 2.81 C ATOM 56 CD1 TRP A 8 23.498 -1.748 3.819 1.00 3.13 C ATOM 57 CD2 TRP A 8 24.854 -0.881 5.390 1.00 2.97 C ATOM 58 NE1 TRP A 8 24.343 -2.734 4.299 1.00 3.43 N ATOM 59 CE2 TRP A 8 25.197 -2.248 5.269 1.00 3.35 C ATOM 60 CE3 TRP A 8 25.562 -0.100 6.320 1.00 3.28 C ATOM 61 CZ2 TRP A 8 26.208 -2.820 6.042 1.00 3.89 C ATOM 62 CZ3 TRP A 8 26.580 -0.671 7.100 1.00 3.85 C ATOM 63 CH2 TRP A 8 26.902 -2.029 6.961 1.00 4.11 C ATOM 0 H TRP A 8 22.640 -0.766 6.227 1.00 2.16 H new ATOM 0 HA TRP A 8 21.502 1.757 5.265 1.00 2.41 H new ATOM 0 HB2 TRP A 8 22.889 0.852 3.160 1.00 2.88 H new ATOM 0 HB3 TRP A 8 23.704 1.540 4.550 1.00 2.88 H new ATOM 0 HD1 TRP A 8 22.742 -1.883 3.059 1.00 3.13 H new ATOM 0 HE1 TRP A 8 24.336 -3.701 3.976 1.00 3.43 H new ATOM 0 HE3 TRP A 8 25.321 0.946 6.435 1.00 3.28 H new ATOM 0 HZ2 TRP A 8 26.452 -3.866 5.931 1.00 3.89 H new ATOM 0 HZ3 TRP A 8 27.118 -0.061 7.811 1.00 3.85 H new ATOM 0 HH2 TRP A 8 27.686 -2.463 7.564 1.00 4.11 H new ATOM 74 N HIS A 9 20.175 -1.031 4.414 1.00 1.81 N ATOM 75 CA HIS A 9 19.088 -1.643 3.599 1.00 1.75 C ATOM 76 C HIS A 9 17.735 -1.197 4.160 1.00 1.63 C ATOM 77 O HIS A 9 17.167 -1.838 5.024 1.00 1.79 O ATOM 78 CB HIS A 9 19.195 -3.170 3.661 1.00 2.00 C ATOM 79 CG HIS A 9 18.214 -3.781 2.697 1.00 2.37 C ATOM 80 ND1 HIS A 9 18.471 -3.868 1.335 1.00 3.00 N ATOM 81 CD2 HIS A 9 16.971 -4.335 2.880 1.00 2.83 C ATOM 82 CE1 HIS A 9 17.405 -4.454 0.758 1.00 3.50 C ATOM 83 NE2 HIS A 9 16.466 -4.756 1.656 1.00 3.41 N ATOM 0 H HIS A 9 20.508 -1.602 5.191 1.00 1.81 H new ATOM 0 HA HIS A 9 19.180 -1.322 2.561 1.00 1.75 H new ATOM 0 HB2 HIS A 9 20.209 -3.485 3.413 1.00 2.00 H new ATOM 0 HB3 HIS A 9 18.992 -3.519 4.673 1.00 2.00 H new ATOM 0 HD2 HIS A 9 16.464 -4.429 3.829 1.00 2.83 H new ATOM 0 HE1 HIS A 9 17.321 -4.655 -0.300 1.00 3.50 H new ATOM 0 HE2 HIS A 9 15.566 -5.202 1.481 1.00 3.41 H new ATOM 92 N ARG A 10 17.218 -0.100 3.674 1.00 1.66 N ATOM 93 CA ARG A 10 15.903 0.397 4.175 1.00 1.82 C ATOM 94 C ARG A 10 14.780 -0.483 3.615 1.00 1.69 C ATOM 95 O ARG A 10 14.919 -1.081 2.565 1.00 1.56 O ATOM 96 CB ARG A 10 15.687 1.852 3.732 1.00 2.15 C ATOM 97 CG ARG A 10 16.497 2.145 2.464 1.00 2.43 C ATOM 98 CD ARG A 10 16.041 3.476 1.857 1.00 3.05 C ATOM 99 NE ARG A 10 15.980 3.365 0.362 1.00 3.41 N ATOM 100 CZ ARG A 10 16.961 2.830 -0.326 1.00 3.70 C ATOM 101 NH1 ARG A 10 18.075 2.480 0.260 1.00 3.93 N ATOM 102 NH2 ARG A 10 16.836 2.678 -1.615 1.00 4.21 N ATOM 0 H ARG A 10 17.650 0.474 2.950 1.00 1.66 H new ATOM 0 HA ARG A 10 15.894 0.353 5.264 1.00 1.82 H new ATOM 0 HB2 ARG A 10 14.628 2.029 3.545 1.00 2.15 H new ATOM 0 HB3 ARG A 10 15.988 2.531 4.530 1.00 2.15 H new ATOM 0 HG2 ARG A 10 17.560 2.188 2.701 1.00 2.43 H new ATOM 0 HG3 ARG A 10 16.364 1.340 1.741 1.00 2.43 H new ATOM 0 HD2 ARG A 10 15.061 3.747 2.250 1.00 3.05 H new ATOM 0 HD3 ARG A 10 16.730 4.270 2.143 1.00 3.05 H new ATOM 0 HE ARG A 10 15.158 3.713 -0.131 1.00 3.41 H new ATOM 0 HH11 ARG A 10 18.190 2.622 1.264 1.00 3.93 H new ATOM 0 HH12 ARG A 10 18.830 2.065 -0.286 1.00 3.93 H new ATOM 0 HH21 ARG A 10 15.979 2.974 -2.083 1.00 4.21 H new ATOM 0 HH22 ARG A 10 17.595 2.263 -2.156 1.00 4.21 H new ATOM 116 N PRO A 11 13.675 -0.561 4.315 1.00 2.06 N ATOM 117 CA PRO A 11 12.507 -1.383 3.886 1.00 2.22 C ATOM 118 C PRO A 11 11.879 -0.857 2.593 1.00 1.88 C ATOM 119 O PRO A 11 11.217 0.164 2.583 1.00 1.91 O ATOM 120 CB PRO A 11 11.517 -1.269 5.051 1.00 2.92 C ATOM 121 CG PRO A 11 11.915 -0.041 5.800 1.00 3.07 C ATOM 122 CD PRO A 11 13.419 0.129 5.590 1.00 2.63 C ATOM 0 HA PRO A 11 12.797 -2.412 3.671 1.00 2.22 H new ATOM 0 HB2 PRO A 11 10.492 -1.191 4.688 1.00 2.92 H new ATOM 0 HB3 PRO A 11 11.562 -2.150 5.691 1.00 2.92 H new ATOM 0 HG2 PRO A 11 11.372 0.830 5.433 1.00 3.07 H new ATOM 0 HG3 PRO A 11 11.680 -0.140 6.860 1.00 3.07 H new ATOM 0 HD2 PRO A 11 13.700 1.181 5.539 1.00 2.63 H new ATOM 0 HD3 PRO A 11 13.990 -0.314 6.406 1.00 2.63 H new ATOM 130 N ASP A 12 12.085 -1.547 1.503 1.00 1.86 N ATOM 131 CA ASP A 12 11.503 -1.093 0.209 1.00 1.80 C ATOM 132 C ASP A 12 10.037 -1.527 0.144 1.00 1.45 C ATOM 133 O ASP A 12 9.705 -2.555 -0.415 1.00 1.63 O ATOM 134 CB ASP A 12 12.288 -1.721 -0.949 1.00 2.34 C ATOM 135 CG ASP A 12 13.774 -1.368 -0.812 1.00 2.36 C ATOM 136 OD1 ASP A 12 14.080 -0.188 -0.736 1.00 2.96 O ATOM 137 OD2 ASP A 12 14.580 -2.283 -0.787 1.00 2.46 O ATOM 0 H ASP A 12 12.632 -2.406 1.454 1.00 1.86 H new ATOM 0 HA ASP A 12 11.563 -0.007 0.132 1.00 1.80 H new ATOM 0 HB2 ASP A 12 12.159 -2.803 -0.945 1.00 2.34 H new ATOM 0 HB3 ASP A 12 11.904 -1.358 -1.902 1.00 2.34 H new ATOM 142 N LYS A 13 9.158 -0.747 0.718 1.00 1.24 N ATOM 143 CA LYS A 13 7.708 -1.103 0.703 1.00 1.24 C ATOM 144 C LYS A 13 7.073 -0.573 -0.580 1.00 1.00 C ATOM 145 O LYS A 13 5.875 -0.385 -0.667 1.00 1.15 O ATOM 146 CB LYS A 13 7.015 -0.482 1.919 1.00 1.63 C ATOM 147 CG LYS A 13 7.671 -0.998 3.204 1.00 1.97 C ATOM 148 CD LYS A 13 7.544 -2.523 3.270 1.00 2.30 C ATOM 149 CE LYS A 13 7.843 -3.003 4.691 1.00 2.86 C ATOM 150 NZ LYS A 13 7.529 -4.455 4.801 1.00 3.53 N ATOM 0 H LYS A 13 9.383 0.124 1.198 1.00 1.24 H new ATOM 0 HA LYS A 13 7.596 -2.186 0.743 1.00 1.24 H new ATOM 0 HB2 LYS A 13 7.085 0.605 1.874 1.00 1.63 H new ATOM 0 HB3 LYS A 13 5.954 -0.734 1.914 1.00 1.63 H new ATOM 0 HG2 LYS A 13 8.722 -0.709 3.229 1.00 1.97 H new ATOM 0 HG3 LYS A 13 7.195 -0.545 4.074 1.00 1.97 H new ATOM 0 HD2 LYS A 13 6.539 -2.827 2.977 1.00 2.30 H new ATOM 0 HD3 LYS A 13 8.235 -2.986 2.566 1.00 2.30 H new ATOM 0 HE2 LYS A 13 8.891 -2.827 4.933 1.00 2.86 H new ATOM 0 HE3 LYS A 13 7.251 -2.436 5.410 1.00 2.86 H new ATOM 0 HZ1 LYS A 13 7.732 -4.782 5.767 1.00 3.53 H new ATOM 0 HZ2 LYS A 13 6.523 -4.610 4.587 1.00 3.53 H new ATOM 0 HZ3 LYS A 13 8.112 -4.988 4.125 1.00 3.53 H new ATOM 164 N CYS A 14 7.879 -0.335 -1.575 1.00 0.85 N ATOM 165 CA CYS A 14 7.356 0.182 -2.869 1.00 0.85 C ATOM 166 C CYS A 14 7.046 -0.994 -3.796 1.00 0.76 C ATOM 167 O CYS A 14 7.679 -2.030 -3.729 1.00 1.18 O ATOM 168 CB CYS A 14 8.411 1.081 -3.518 1.00 1.15 C ATOM 169 SG CYS A 14 9.674 1.521 -2.296 1.00 1.46 S ATOM 0 H CYS A 14 8.889 -0.478 -1.547 1.00 0.85 H new ATOM 0 HA CYS A 14 6.446 0.756 -2.694 1.00 0.85 H new ATOM 0 HB2 CYS A 14 8.871 0.567 -4.362 1.00 1.15 H new ATOM 0 HB3 CYS A 14 7.942 1.983 -3.911 1.00 1.15 H new ATOM 174 N CYS A 15 6.080 -0.838 -4.662 1.00 0.72 N ATOM 175 CA CYS A 15 5.724 -1.942 -5.601 1.00 0.71 C ATOM 176 C CYS A 15 6.046 -1.511 -7.034 1.00 0.88 C ATOM 177 O CYS A 15 6.174 -0.337 -7.326 1.00 1.03 O ATOM 178 CB CYS A 15 4.232 -2.255 -5.476 1.00 0.70 C ATOM 179 SG CYS A 15 3.920 -3.036 -3.873 1.00 1.38 S ATOM 0 H CYS A 15 5.520 0.009 -4.760 1.00 0.72 H new ATOM 0 HA CYS A 15 6.299 -2.834 -5.355 1.00 0.71 H new ATOM 0 HB2 CYS A 15 3.647 -1.340 -5.568 1.00 0.70 H new ATOM 0 HB3 CYS A 15 3.918 -2.916 -6.284 1.00 0.70 H new ATOM 184 N LEU A 16 6.184 -2.454 -7.927 1.00 1.06 N ATOM 185 CA LEU A 16 6.508 -2.109 -9.342 1.00 1.32 C ATOM 186 C LEU A 16 5.282 -1.483 -10.012 1.00 1.12 C ATOM 187 O LEU A 16 5.398 -0.551 -10.785 1.00 1.30 O ATOM 188 CB LEU A 16 6.915 -3.380 -10.093 1.00 1.66 C ATOM 189 CG LEU A 16 7.692 -3.006 -11.359 1.00 2.33 C ATOM 190 CD1 LEU A 16 9.011 -2.326 -10.974 1.00 2.78 C ATOM 191 CD2 LEU A 16 7.988 -4.274 -12.165 1.00 2.77 C ATOM 0 H LEU A 16 6.086 -3.451 -7.737 1.00 1.06 H new ATOM 0 HA LEU A 16 7.331 -1.395 -9.364 1.00 1.32 H new ATOM 0 HB2 LEU A 16 7.529 -4.012 -9.451 1.00 1.66 H new ATOM 0 HB3 LEU A 16 6.029 -3.958 -10.356 1.00 1.66 H new ATOM 0 HG LEU A 16 7.096 -2.320 -11.961 1.00 2.33 H new ATOM 0 HD11 LEU A 16 9.561 -2.061 -11.877 1.00 2.78 H new ATOM 0 HD12 LEU A 16 8.801 -1.424 -10.399 1.00 2.78 H new ATOM 0 HD13 LEU A 16 9.610 -3.009 -10.371 1.00 2.78 H new ATOM 0 HD21 LEU A 16 8.541 -4.011 -13.067 1.00 2.77 H new ATOM 0 HD22 LEU A 16 8.583 -4.958 -11.561 1.00 2.77 H new ATOM 0 HD23 LEU A 16 7.051 -4.756 -12.442 1.00 2.77 H new ATOM 203 N GLY A 17 4.110 -1.987 -9.722 1.00 0.87 N ATOM 204 CA GLY A 17 2.874 -1.421 -10.342 1.00 0.72 C ATOM 205 C GLY A 17 1.713 -1.503 -9.348 1.00 0.60 C ATOM 206 O GLY A 17 1.725 -2.300 -8.429 1.00 0.63 O ATOM 0 H GLY A 17 3.955 -2.766 -9.082 1.00 0.87 H new ATOM 0 HA2 GLY A 17 3.044 -0.384 -10.633 1.00 0.72 H new ATOM 0 HA3 GLY A 17 2.627 -1.971 -11.250 1.00 0.72 H new ATOM 210 N TYR A 18 0.710 -0.682 -9.529 1.00 0.52 N ATOM 211 CA TYR A 18 -0.459 -0.699 -8.606 1.00 0.45 C ATOM 212 C TYR A 18 -1.580 -1.543 -9.214 1.00 0.47 C ATOM 213 O TYR A 18 -1.645 -1.735 -10.414 1.00 0.56 O ATOM 214 CB TYR A 18 -0.960 0.731 -8.399 1.00 0.42 C ATOM 215 CG TYR A 18 0.102 1.552 -7.701 1.00 0.44 C ATOM 216 CD1 TYR A 18 0.669 1.104 -6.500 1.00 0.44 C ATOM 217 CD2 TYR A 18 0.525 2.759 -8.265 1.00 0.52 C ATOM 218 CE1 TYR A 18 1.658 1.866 -5.867 1.00 0.51 C ATOM 219 CE2 TYR A 18 1.515 3.520 -7.634 1.00 0.57 C ATOM 220 CZ TYR A 18 2.082 3.074 -6.435 1.00 0.57 C ATOM 221 OH TYR A 18 3.060 3.824 -5.814 1.00 0.65 O ATOM 0 H TYR A 18 0.653 0.003 -10.283 1.00 0.52 H new ATOM 0 HA TYR A 18 -0.160 -1.127 -7.649 1.00 0.45 H new ATOM 0 HB2 TYR A 18 -1.207 1.182 -9.360 1.00 0.42 H new ATOM 0 HB3 TYR A 18 -1.874 0.723 -7.806 1.00 0.42 H new ATOM 0 HD1 TYR A 18 0.343 0.172 -6.063 1.00 0.44 H new ATOM 0 HD2 TYR A 18 0.087 3.105 -9.190 1.00 0.52 H new ATOM 0 HE1 TYR A 18 2.094 1.522 -4.941 1.00 0.51 H new ATOM 0 HE2 TYR A 18 1.842 4.452 -8.072 1.00 0.57 H new ATOM 0 HH TYR A 18 3.668 4.192 -6.489 1.00 0.65 H new ATOM 231 N GLN A 19 -2.466 -2.044 -8.394 1.00 0.47 N ATOM 232 CA GLN A 19 -3.590 -2.873 -8.916 1.00 0.53 C ATOM 233 C GLN A 19 -4.594 -1.979 -9.651 1.00 0.54 C ATOM 234 O GLN A 19 -5.077 -1.001 -9.117 1.00 0.56 O ATOM 235 CB GLN A 19 -4.287 -3.575 -7.748 1.00 0.57 C ATOM 236 CG GLN A 19 -5.632 -4.134 -8.218 1.00 0.63 C ATOM 237 CD GLN A 19 -6.141 -5.178 -7.220 1.00 0.99 C ATOM 238 OE1 GLN A 19 -5.383 -5.995 -6.736 1.00 1.72 O ATOM 239 NE2 GLN A 19 -7.403 -5.185 -6.890 1.00 1.03 N ATOM 0 H GLN A 19 -2.459 -1.914 -7.382 1.00 0.47 H new ATOM 0 HA GLN A 19 -3.200 -3.618 -9.609 1.00 0.53 H new ATOM 0 HB2 GLN A 19 -3.659 -4.381 -7.367 1.00 0.57 H new ATOM 0 HB3 GLN A 19 -4.439 -2.874 -6.927 1.00 0.57 H new ATOM 0 HG2 GLN A 19 -6.358 -3.326 -8.314 1.00 0.63 H new ATOM 0 HG3 GLN A 19 -5.524 -4.584 -9.205 1.00 0.63 H new ATOM 0 HE21 GLN A 19 -8.040 -4.500 -7.296 1.00 1.03 H new ATOM 0 HE22 GLN A 19 -7.753 -5.876 -6.226 1.00 1.03 H new ATOM 248 N LYS A 20 -4.909 -2.314 -10.875 1.00 0.72 N ATOM 249 CA LYS A 20 -5.882 -1.496 -11.658 1.00 0.84 C ATOM 250 C LYS A 20 -7.317 -1.869 -11.266 1.00 0.74 C ATOM 251 O LYS A 20 -8.229 -1.075 -11.393 1.00 0.75 O ATOM 252 CB LYS A 20 -5.680 -1.763 -13.153 1.00 1.13 C ATOM 253 CG LYS A 20 -4.264 -1.345 -13.565 1.00 1.59 C ATOM 254 CD LYS A 20 -4.062 -1.613 -15.060 1.00 2.15 C ATOM 255 CE LYS A 20 -2.648 -1.195 -15.475 1.00 2.73 C ATOM 256 NZ LYS A 20 -1.971 -2.339 -16.153 1.00 3.56 N ATOM 0 H LYS A 20 -4.532 -3.123 -11.368 1.00 0.72 H new ATOM 0 HA LYS A 20 -5.716 -0.440 -11.444 1.00 0.84 H new ATOM 0 HB2 LYS A 20 -5.834 -2.820 -13.368 1.00 1.13 H new ATOM 0 HB3 LYS A 20 -6.417 -1.209 -13.734 1.00 1.13 H new ATOM 0 HG2 LYS A 20 -4.110 -0.287 -13.351 1.00 1.59 H new ATOM 0 HG3 LYS A 20 -3.527 -1.899 -12.983 1.00 1.59 H new ATOM 0 HD2 LYS A 20 -4.216 -2.671 -15.273 1.00 2.15 H new ATOM 0 HD3 LYS A 20 -4.800 -1.060 -15.641 1.00 2.15 H new ATOM 0 HE2 LYS A 20 -2.693 -0.336 -16.145 1.00 2.73 H new ATOM 0 HE3 LYS A 20 -2.076 -0.887 -14.599 1.00 2.73 H new ATOM 0 HZ1 LYS A 20 -1.011 -2.056 -16.435 1.00 3.56 H new ATOM 0 HZ2 LYS A 20 -1.916 -3.147 -15.500 1.00 3.56 H new ATOM 0 HZ3 LYS A 20 -2.513 -2.613 -16.997 1.00 3.56 H new ATOM 270 N ARG A 21 -7.524 -3.075 -10.804 1.00 0.79 N ATOM 271 CA ARG A 21 -8.900 -3.511 -10.420 1.00 0.81 C ATOM 272 C ARG A 21 -9.300 -2.888 -9.076 1.00 0.77 C ATOM 273 O ARG A 21 -8.508 -2.812 -8.159 1.00 0.92 O ATOM 274 CB ARG A 21 -8.934 -5.038 -10.295 1.00 1.02 C ATOM 275 CG ARG A 21 -9.527 -5.649 -11.570 1.00 1.41 C ATOM 276 CD ARG A 21 -9.966 -7.090 -11.290 1.00 2.00 C ATOM 277 NE ARG A 21 -9.620 -7.972 -12.453 1.00 2.60 N ATOM 278 CZ ARG A 21 -9.900 -7.621 -13.685 1.00 3.00 C ATOM 279 NH1 ARG A 21 -10.590 -6.540 -13.930 1.00 3.40 N ATOM 280 NH2 ARG A 21 -9.518 -8.381 -14.675 1.00 3.56 N ATOM 0 H ARG A 21 -6.797 -3.779 -10.676 1.00 0.79 H new ATOM 0 HA ARG A 21 -9.600 -3.184 -11.188 1.00 0.81 H new ATOM 0 HB2 ARG A 21 -7.927 -5.421 -10.131 1.00 1.02 H new ATOM 0 HB3 ARG A 21 -9.530 -5.328 -9.430 1.00 1.02 H new ATOM 0 HG2 ARG A 21 -10.378 -5.057 -11.908 1.00 1.41 H new ATOM 0 HG3 ARG A 21 -8.789 -5.632 -12.372 1.00 1.41 H new ATOM 0 HD2 ARG A 21 -9.478 -7.458 -10.387 1.00 2.00 H new ATOM 0 HD3 ARG A 21 -11.040 -7.122 -11.107 1.00 2.00 H new ATOM 0 HE ARG A 21 -9.157 -8.864 -12.282 1.00 2.60 H new ATOM 0 HH11 ARG A 21 -10.917 -5.958 -13.159 1.00 3.40 H new ATOM 0 HH12 ARG A 21 -10.802 -6.277 -14.893 1.00 3.40 H new ATOM 0 HH21 ARG A 21 -9.005 -9.242 -14.488 1.00 3.56 H new ATOM 0 HH22 ARG A 21 -9.733 -8.114 -15.636 1.00 3.56 H new ATOM 294 N PRO A 22 -10.533 -2.455 -8.961 1.00 0.74 N ATOM 295 CA PRO A 22 -11.059 -1.841 -7.707 1.00 0.78 C ATOM 296 C PRO A 22 -11.295 -2.890 -6.614 1.00 0.83 C ATOM 297 O PRO A 22 -12.141 -3.755 -6.744 1.00 1.46 O ATOM 298 CB PRO A 22 -12.382 -1.206 -8.138 1.00 0.86 C ATOM 299 CG PRO A 22 -12.827 -1.988 -9.330 1.00 1.02 C ATOM 300 CD PRO A 22 -11.560 -2.505 -10.016 1.00 0.90 C ATOM 0 HA PRO A 22 -10.358 -1.125 -7.277 1.00 0.78 H new ATOM 0 HB2 PRO A 22 -13.120 -1.255 -7.338 1.00 0.86 H new ATOM 0 HB3 PRO A 22 -12.250 -0.153 -8.386 1.00 0.86 H new ATOM 0 HG2 PRO A 22 -13.470 -2.816 -9.031 1.00 1.02 H new ATOM 0 HG3 PRO A 22 -13.407 -1.362 -10.009 1.00 1.02 H new ATOM 0 HD2 PRO A 22 -11.696 -3.519 -10.392 1.00 0.90 H new ATOM 0 HD3 PRO A 22 -11.286 -1.883 -10.868 1.00 0.90 H new ATOM 308 N LEU A 23 -10.551 -2.822 -5.543 1.00 0.76 N ATOM 309 CA LEU A 23 -10.724 -3.816 -4.441 1.00 0.78 C ATOM 310 C LEU A 23 -12.051 -3.579 -3.727 1.00 0.69 C ATOM 311 O LEU A 23 -12.542 -2.468 -3.676 1.00 0.70 O ATOM 312 CB LEU A 23 -9.609 -3.641 -3.408 1.00 1.05 C ATOM 313 CG LEU A 23 -8.253 -3.948 -4.037 1.00 0.67 C ATOM 314 CD1 LEU A 23 -7.536 -2.635 -4.365 1.00 1.20 C ATOM 315 CD2 LEU A 23 -7.413 -4.759 -3.047 1.00 1.19 C ATOM 0 H LEU A 23 -9.829 -2.120 -5.382 1.00 0.76 H new ATOM 0 HA LEU A 23 -10.697 -4.816 -4.875 1.00 0.78 H new ATOM 0 HB2 LEU A 23 -9.617 -2.621 -3.023 1.00 1.05 H new ATOM 0 HB3 LEU A 23 -9.782 -4.303 -2.560 1.00 1.05 H new ATOM 0 HG LEU A 23 -8.392 -4.522 -4.953 1.00 0.67 H new ATOM 0 HD11 LEU A 23 -6.567 -2.852 -4.814 1.00 1.20 H new ATOM 0 HD12 LEU A 23 -8.139 -2.056 -5.065 1.00 1.20 H new ATOM 0 HD13 LEU A 23 -7.391 -2.061 -3.450 1.00 1.20 H new ATOM 0 HD21 LEU A 23 -6.443 -4.982 -3.490 1.00 1.19 H new ATOM 0 HD22 LEU A 23 -7.271 -4.183 -2.133 1.00 1.19 H new ATOM 0 HD23 LEU A 23 -7.927 -5.691 -2.812 1.00 1.19 H new ATOM 327 N PRO A 24 -12.603 -4.607 -3.131 1.00 0.68 N ATOM 328 CA PRO A 24 -13.855 -4.482 -2.359 1.00 0.68 C ATOM 329 C PRO A 24 -13.554 -3.781 -1.037 1.00 0.63 C ATOM 330 O PRO A 24 -13.446 -4.408 -0.010 1.00 0.68 O ATOM 331 CB PRO A 24 -14.337 -5.919 -2.132 1.00 0.76 C ATOM 332 CG PRO A 24 -13.200 -6.826 -2.499 1.00 0.83 C ATOM 333 CD PRO A 24 -12.086 -5.982 -3.130 1.00 0.74 C ATOM 0 HA PRO A 24 -14.617 -3.895 -2.871 1.00 0.68 H new ATOM 0 HB2 PRO A 24 -14.629 -6.068 -1.093 1.00 0.76 H new ATOM 0 HB3 PRO A 24 -15.214 -6.133 -2.743 1.00 0.76 H new ATOM 0 HG2 PRO A 24 -12.828 -7.343 -1.615 1.00 0.83 H new ATOM 0 HG3 PRO A 24 -13.537 -7.591 -3.198 1.00 0.83 H new ATOM 0 HD2 PRO A 24 -11.162 -6.056 -2.556 1.00 0.74 H new ATOM 0 HD3 PRO A 24 -11.861 -6.319 -4.142 1.00 0.74 H new ATOM 341 N GLN A 25 -13.378 -2.484 -1.099 1.00 0.62 N ATOM 342 CA GLN A 25 -13.038 -1.647 0.099 1.00 0.61 C ATOM 343 C GLN A 25 -13.148 -2.426 1.419 1.00 0.60 C ATOM 344 O GLN A 25 -12.200 -2.511 2.176 1.00 0.57 O ATOM 345 CB GLN A 25 -13.991 -0.448 0.126 1.00 0.71 C ATOM 346 CG GLN A 25 -13.829 0.320 1.437 1.00 0.89 C ATOM 347 CD GLN A 25 -15.059 0.107 2.312 1.00 1.41 C ATOM 348 OE1 GLN A 25 -14.901 -0.361 3.513 1.00 2.09 O flip ATOM 349 NE2 GLN A 25 -16.171 0.371 1.900 1.00 1.89 N flip ATOM 0 H GLN A 25 -13.459 -1.950 -1.964 1.00 0.62 H new ATOM 0 HA GLN A 25 -11.999 -1.329 0.011 1.00 0.61 H new ATOM 0 HB2 GLN A 25 -13.785 0.210 -0.718 1.00 0.71 H new ATOM 0 HB3 GLN A 25 -15.021 -0.789 0.020 1.00 0.71 H new ATOM 0 HG2 GLN A 25 -12.935 -0.019 1.960 1.00 0.89 H new ATOM 0 HG3 GLN A 25 -13.695 1.382 1.233 1.00 0.89 H new ATOM 0 HE21 GLN A 25 -16.291 0.738 0.956 1.00 1.89 H new ATOM 0 HE22 GLN A 25 -16.984 0.225 2.498 1.00 1.89 H new ATOM 358 N VAL A 26 -14.294 -2.976 1.705 1.00 0.66 N ATOM 359 CA VAL A 26 -14.478 -3.733 2.982 1.00 0.70 C ATOM 360 C VAL A 26 -13.397 -4.809 3.154 1.00 0.64 C ATOM 361 O VAL A 26 -12.885 -5.017 4.236 1.00 0.66 O ATOM 362 CB VAL A 26 -15.837 -4.428 2.961 1.00 0.81 C ATOM 363 CG1 VAL A 26 -16.155 -4.938 4.365 1.00 0.93 C ATOM 364 CG2 VAL A 26 -16.918 -3.446 2.501 1.00 0.89 C ATOM 0 H VAL A 26 -15.119 -2.935 1.107 1.00 0.66 H new ATOM 0 HA VAL A 26 -14.409 -3.023 3.806 1.00 0.70 H new ATOM 0 HB VAL A 26 -15.811 -5.267 2.265 1.00 0.81 H new ATOM 0 HG11 VAL A 26 -17.124 -5.436 4.360 1.00 0.93 H new ATOM 0 HG12 VAL A 26 -15.386 -5.644 4.679 1.00 0.93 H new ATOM 0 HG13 VAL A 26 -16.182 -4.098 5.060 1.00 0.93 H new ATOM 0 HG21 VAL A 26 -17.885 -3.949 2.488 1.00 0.89 H new ATOM 0 HG22 VAL A 26 -16.958 -2.601 3.188 1.00 0.89 H new ATOM 0 HG23 VAL A 26 -16.682 -3.088 1.499 1.00 0.89 H new ATOM 374 N LEU A 27 -13.082 -5.514 2.104 1.00 0.60 N ATOM 375 CA LEU A 27 -12.074 -6.611 2.189 1.00 0.58 C ATOM 376 C LEU A 27 -10.750 -6.117 2.784 1.00 0.51 C ATOM 377 O LEU A 27 -9.992 -6.900 3.330 1.00 0.53 O ATOM 378 CB LEU A 27 -11.830 -7.165 0.781 1.00 0.59 C ATOM 379 CG LEU A 27 -10.904 -8.386 0.845 1.00 0.60 C ATOM 380 CD1 LEU A 27 -11.633 -9.555 1.513 1.00 0.66 C ATOM 381 CD2 LEU A 27 -10.497 -8.788 -0.577 1.00 0.63 C ATOM 0 H LEU A 27 -13.485 -5.376 1.177 1.00 0.60 H new ATOM 0 HA LEU A 27 -12.462 -7.389 2.846 1.00 0.58 H new ATOM 0 HB2 LEU A 27 -12.779 -7.443 0.322 1.00 0.59 H new ATOM 0 HB3 LEU A 27 -11.385 -6.395 0.151 1.00 0.59 H new ATOM 0 HG LEU A 27 -10.016 -8.136 1.426 1.00 0.60 H new ATOM 0 HD11 LEU A 27 -10.971 -10.420 1.556 1.00 0.66 H new ATOM 0 HD12 LEU A 27 -11.926 -9.271 2.524 1.00 0.66 H new ATOM 0 HD13 LEU A 27 -12.522 -9.807 0.935 1.00 0.66 H new ATOM 0 HD21 LEU A 27 -9.839 -9.656 -0.535 1.00 0.63 H new ATOM 0 HD22 LEU A 27 -11.388 -9.036 -1.154 1.00 0.63 H new ATOM 0 HD23 LEU A 27 -9.975 -7.959 -1.054 1.00 0.63 H new ATOM 393 N LEU A 28 -10.443 -4.846 2.691 1.00 0.45 N ATOM 394 CA LEU A 28 -9.166 -4.368 3.248 1.00 0.41 C ATOM 395 C LEU A 28 -9.354 -4.034 4.724 1.00 0.45 C ATOM 396 O LEU A 28 -10.433 -3.681 5.158 1.00 0.49 O ATOM 397 CB LEU A 28 -8.747 -3.138 2.472 1.00 0.34 C ATOM 398 CG LEU A 28 -8.725 -3.466 0.979 1.00 0.32 C ATOM 399 CD1 LEU A 28 -8.487 -2.184 0.196 1.00 0.30 C ATOM 400 CD2 LEU A 28 -7.604 -4.470 0.679 1.00 0.32 C ATOM 0 H LEU A 28 -11.026 -4.132 2.254 1.00 0.45 H new ATOM 0 HA LEU A 28 -8.394 -5.133 3.165 1.00 0.41 H new ATOM 0 HB2 LEU A 28 -9.439 -2.318 2.666 1.00 0.34 H new ATOM 0 HB3 LEU A 28 -7.761 -2.807 2.798 1.00 0.34 H new ATOM 0 HG LEU A 28 -9.679 -3.907 0.688 1.00 0.32 H new ATOM 0 HD11 LEU A 28 -8.470 -2.407 -0.871 1.00 0.30 H new ATOM 0 HD12 LEU A 28 -9.289 -1.476 0.405 1.00 0.30 H new ATOM 0 HD13 LEU A 28 -7.532 -1.749 0.491 1.00 0.30 H new ATOM 0 HD21 LEU A 28 -7.596 -4.698 -0.387 1.00 0.32 H new ATOM 0 HD22 LEU A 28 -6.644 -4.040 0.966 1.00 0.32 H new ATOM 0 HD23 LEU A 28 -7.775 -5.386 1.245 1.00 0.32 H new ATOM 412 N SER A 29 -8.313 -4.159 5.497 1.00 0.46 N ATOM 413 CA SER A 29 -8.425 -3.867 6.958 1.00 0.51 C ATOM 414 C SER A 29 -7.561 -2.662 7.325 1.00 0.51 C ATOM 415 O SER A 29 -7.789 -2.009 8.325 1.00 0.55 O ATOM 416 CB SER A 29 -7.963 -5.089 7.756 1.00 0.57 C ATOM 417 OG SER A 29 -6.576 -5.305 7.527 1.00 1.34 O ATOM 0 H SER A 29 -7.387 -4.451 5.183 1.00 0.46 H new ATOM 0 HA SER A 29 -9.464 -3.641 7.197 1.00 0.51 H new ATOM 0 HB2 SER A 29 -8.148 -4.934 8.819 1.00 0.57 H new ATOM 0 HB3 SER A 29 -8.534 -5.969 7.458 1.00 0.57 H new ATOM 0 HG SER A 29 -6.424 -5.473 6.573 1.00 1.34 H new ATOM 423 N SER A 30 -6.572 -2.360 6.529 1.00 0.47 N ATOM 424 CA SER A 30 -5.694 -1.195 6.835 1.00 0.48 C ATOM 425 C SER A 30 -4.837 -0.875 5.612 1.00 0.44 C ATOM 426 O SER A 30 -4.812 -1.621 4.652 1.00 0.40 O ATOM 427 CB SER A 30 -4.790 -1.528 8.025 1.00 0.56 C ATOM 428 OG SER A 30 -4.057 -2.713 7.742 1.00 0.60 O ATOM 0 H SER A 30 -6.334 -2.870 5.679 1.00 0.47 H new ATOM 0 HA SER A 30 -6.310 -0.331 7.085 1.00 0.48 H new ATOM 0 HB2 SER A 30 -4.106 -0.702 8.219 1.00 0.56 H new ATOM 0 HB3 SER A 30 -5.390 -1.664 8.925 1.00 0.56 H new ATOM 0 HG SER A 30 -3.180 -2.475 7.375 1.00 0.60 H new ATOM 434 N TRP A 31 -4.153 0.239 5.628 1.00 0.44 N ATOM 435 CA TRP A 31 -3.322 0.611 4.449 1.00 0.41 C ATOM 436 C TRP A 31 -2.013 1.288 4.879 1.00 0.47 C ATOM 437 O TRP A 31 -2.012 2.348 5.468 1.00 0.50 O ATOM 438 CB TRP A 31 -4.145 1.552 3.571 1.00 0.35 C ATOM 439 CG TRP A 31 -4.240 2.918 4.172 1.00 0.39 C ATOM 440 CD1 TRP A 31 -5.274 3.359 4.917 1.00 0.43 C ATOM 441 CD2 TRP A 31 -3.302 4.026 4.077 1.00 0.42 C ATOM 442 NE1 TRP A 31 -5.035 4.670 5.286 1.00 0.48 N ATOM 443 CE2 TRP A 31 -3.829 5.126 4.792 1.00 0.48 C ATOM 444 CE3 TRP A 31 -2.057 4.177 3.447 1.00 0.44 C ATOM 445 CZ2 TRP A 31 -3.144 6.338 4.876 1.00 0.53 C ATOM 446 CZ3 TRP A 31 -1.365 5.394 3.528 1.00 0.50 C ATOM 447 CH2 TRP A 31 -1.908 6.473 4.239 1.00 0.54 C ATOM 0 H TRP A 31 -4.135 0.903 6.402 1.00 0.44 H new ATOM 0 HA TRP A 31 -3.050 -0.288 3.896 1.00 0.41 H new ATOM 0 HB2 TRP A 31 -3.691 1.619 2.582 1.00 0.35 H new ATOM 0 HB3 TRP A 31 -5.146 1.142 3.435 1.00 0.35 H new ATOM 0 HD1 TRP A 31 -6.147 2.782 5.182 1.00 0.43 H new ATOM 0 HE1 TRP A 31 -5.671 5.231 5.853 1.00 0.48 H new ATOM 0 HE3 TRP A 31 -1.630 3.352 2.897 1.00 0.44 H new ATOM 0 HZ2 TRP A 31 -3.565 7.165 5.429 1.00 0.53 H new ATOM 0 HZ3 TRP A 31 -0.408 5.501 3.039 1.00 0.50 H new ATOM 0 HH2 TRP A 31 -1.371 7.408 4.294 1.00 0.54 H new ATOM 458 N TYR A 32 -0.889 0.695 4.567 1.00 0.51 N ATOM 459 CA TYR A 32 0.406 1.345 4.923 1.00 0.59 C ATOM 460 C TYR A 32 0.894 2.195 3.740 1.00 0.56 C ATOM 461 O TYR A 32 0.779 1.794 2.597 1.00 0.52 O ATOM 462 CB TYR A 32 1.467 0.332 5.388 1.00 0.68 C ATOM 463 CG TYR A 32 1.733 -0.775 4.393 1.00 0.66 C ATOM 464 CD1 TYR A 32 0.761 -1.746 4.112 1.00 0.81 C ATOM 465 CD2 TYR A 32 2.995 -0.858 3.791 1.00 1.01 C ATOM 466 CE1 TYR A 32 1.057 -2.787 3.223 1.00 0.80 C ATOM 467 CE2 TYR A 32 3.289 -1.902 2.914 1.00 1.11 C ATOM 468 CZ TYR A 32 2.322 -2.865 2.628 1.00 0.82 C ATOM 469 OH TYR A 32 2.619 -3.898 1.767 1.00 0.93 O ATOM 0 H TYR A 32 -0.812 -0.201 4.086 1.00 0.51 H new ATOM 0 HA TYR A 32 0.237 1.999 5.778 1.00 0.59 H new ATOM 0 HB2 TYR A 32 2.399 0.861 5.586 1.00 0.68 H new ATOM 0 HB3 TYR A 32 1.145 -0.110 6.331 1.00 0.68 H new ATOM 0 HD1 TYR A 32 -0.211 -1.691 4.579 1.00 0.81 H new ATOM 0 HD2 TYR A 32 3.744 -0.110 4.007 1.00 1.01 H new ATOM 0 HE1 TYR A 32 0.308 -3.531 2.996 1.00 0.80 H new ATOM 0 HE2 TYR A 32 4.265 -1.964 2.457 1.00 1.11 H new ATOM 0 HH TYR A 32 3.468 -4.310 2.031 1.00 0.93 H new ATOM 479 N PRO A 33 1.417 3.366 4.010 1.00 0.60 N ATOM 480 CA PRO A 33 1.912 4.304 2.951 1.00 0.59 C ATOM 481 C PRO A 33 3.239 3.876 2.306 1.00 0.64 C ATOM 482 O PRO A 33 4.239 3.712 2.978 1.00 0.71 O ATOM 483 CB PRO A 33 2.109 5.624 3.704 1.00 0.64 C ATOM 484 CG PRO A 33 2.347 5.239 5.126 1.00 0.70 C ATOM 485 CD PRO A 33 1.594 3.929 5.361 1.00 0.67 C ATOM 0 HA PRO A 33 1.206 4.350 2.122 1.00 0.59 H new ATOM 0 HB2 PRO A 33 2.954 6.183 3.302 1.00 0.64 H new ATOM 0 HB3 PRO A 33 1.231 6.263 3.612 1.00 0.64 H new ATOM 0 HG2 PRO A 33 3.412 5.113 5.319 1.00 0.70 H new ATOM 0 HG3 PRO A 33 1.991 6.016 5.802 1.00 0.70 H new ATOM 0 HD2 PRO A 33 2.160 3.254 6.003 1.00 0.67 H new ATOM 0 HD3 PRO A 33 0.635 4.103 5.849 1.00 0.67 H new ATOM 493 N THR A 34 3.263 3.740 0.999 1.00 0.60 N ATOM 494 CA THR A 34 4.537 3.378 0.308 1.00 0.66 C ATOM 495 C THR A 34 5.314 4.678 0.090 1.00 0.70 C ATOM 496 O THR A 34 4.765 5.661 -0.389 1.00 0.70 O ATOM 497 CB THR A 34 4.266 2.703 -1.047 1.00 0.62 C ATOM 498 OG1 THR A 34 3.977 3.690 -2.023 1.00 0.59 O ATOM 499 CG2 THR A 34 3.084 1.735 -0.934 1.00 0.55 C ATOM 0 H THR A 34 2.457 3.864 0.386 1.00 0.60 H new ATOM 0 HA THR A 34 5.102 2.671 0.916 1.00 0.66 H new ATOM 0 HB THR A 34 5.154 2.144 -1.343 1.00 0.62 H new ATOM 0 HG1 THR A 34 3.963 3.277 -2.912 1.00 0.59 H new ATOM 0 HG21 THR A 34 2.905 1.265 -1.901 1.00 0.55 H new ATOM 0 HG22 THR A 34 3.312 0.967 -0.194 1.00 0.55 H new ATOM 0 HG23 THR A 34 2.193 2.283 -0.626 1.00 0.55 H new ATOM 507 N SER A 35 6.567 4.692 0.466 1.00 0.76 N ATOM 508 CA SER A 35 7.399 5.929 0.347 1.00 0.81 C ATOM 509 C SER A 35 7.336 6.533 -1.060 1.00 0.80 C ATOM 510 O SER A 35 7.573 5.872 -2.054 1.00 0.78 O ATOM 511 CB SER A 35 8.852 5.580 0.677 1.00 0.88 C ATOM 512 OG SER A 35 9.656 6.747 0.567 1.00 0.93 O ATOM 0 H SER A 35 7.057 3.887 0.856 1.00 0.76 H new ATOM 0 HA SER A 35 7.005 6.669 1.044 1.00 0.81 H new ATOM 0 HB2 SER A 35 8.919 5.173 1.686 1.00 0.88 H new ATOM 0 HB3 SER A 35 9.216 4.809 -0.003 1.00 0.88 H new ATOM 0 HG SER A 35 10.586 6.525 0.780 1.00 0.93 H new ATOM 518 N GLN A 36 7.036 7.808 -1.126 1.00 0.84 N ATOM 519 CA GLN A 36 6.969 8.526 -2.433 1.00 0.86 C ATOM 520 C GLN A 36 8.385 8.668 -3.005 1.00 0.92 C ATOM 521 O GLN A 36 8.582 9.188 -4.086 1.00 0.97 O ATOM 522 CB GLN A 36 6.355 9.914 -2.206 1.00 0.94 C ATOM 523 CG GLN A 36 6.158 10.629 -3.548 1.00 0.97 C ATOM 524 CD GLN A 36 5.322 11.897 -3.340 1.00 1.13 C ATOM 525 OE1 GLN A 36 4.627 12.029 -2.351 1.00 1.64 O ATOM 526 NE2 GLN A 36 5.359 12.841 -4.239 1.00 1.58 N ATOM 0 H GLN A 36 6.832 8.389 -0.313 1.00 0.84 H new ATOM 0 HA GLN A 36 6.354 7.967 -3.138 1.00 0.86 H new ATOM 0 HB2 GLN A 36 5.398 9.817 -1.693 1.00 0.94 H new ATOM 0 HB3 GLN A 36 7.004 10.506 -1.561 1.00 0.94 H new ATOM 0 HG2 GLN A 36 7.125 10.886 -3.979 1.00 0.97 H new ATOM 0 HG3 GLN A 36 5.660 9.965 -4.255 1.00 0.97 H new ATOM 0 HE21 GLN A 36 5.941 12.732 -5.069 1.00 1.58 H new ATOM 0 HE22 GLN A 36 4.806 13.688 -4.112 1.00 1.58 H new ATOM 535 N LEU A 37 9.373 8.209 -2.280 1.00 0.94 N ATOM 536 CA LEU A 37 10.780 8.318 -2.762 1.00 1.04 C ATOM 537 C LEU A 37 11.046 7.197 -3.756 1.00 1.02 C ATOM 538 O LEU A 37 11.960 7.257 -4.556 1.00 1.13 O ATOM 539 CB LEU A 37 11.727 8.171 -1.575 1.00 1.11 C ATOM 540 CG LEU A 37 11.293 9.127 -0.468 1.00 1.18 C ATOM 541 CD1 LEU A 37 12.264 9.010 0.704 1.00 1.73 C ATOM 542 CD2 LEU A 37 11.287 10.559 -1.012 1.00 1.39 C ATOM 0 H LEU A 37 9.263 7.761 -1.370 1.00 0.94 H new ATOM 0 HA LEU A 37 10.938 9.285 -3.240 1.00 1.04 H new ATOM 0 HB2 LEU A 37 11.716 7.144 -1.210 1.00 1.11 H new ATOM 0 HB3 LEU A 37 12.750 8.390 -1.881 1.00 1.11 H new ATOM 0 HG LEU A 37 10.290 8.874 -0.126 1.00 1.18 H new ATOM 0 HD11 LEU A 37 11.959 9.691 1.499 1.00 1.73 H new ATOM 0 HD12 LEU A 37 12.258 7.987 1.081 1.00 1.73 H new ATOM 0 HD13 LEU A 37 13.269 9.268 0.371 1.00 1.73 H new ATOM 0 HD21 LEU A 37 10.977 11.246 -0.224 1.00 1.39 H new ATOM 0 HD22 LEU A 37 12.288 10.824 -1.351 1.00 1.39 H new ATOM 0 HD23 LEU A 37 10.591 10.628 -1.848 1.00 1.39 H new ATOM 554 N CYS A 38 10.235 6.181 -3.711 1.00 0.92 N ATOM 555 CA CYS A 38 10.399 5.039 -4.653 1.00 0.95 C ATOM 556 C CYS A 38 9.965 5.485 -6.053 1.00 0.96 C ATOM 557 O CYS A 38 10.049 6.650 -6.392 1.00 0.97 O ATOM 558 CB CYS A 38 9.524 3.871 -4.194 1.00 0.89 C ATOM 559 SG CYS A 38 9.838 3.529 -2.445 1.00 1.02 S ATOM 0 H CYS A 38 9.458 6.090 -3.057 1.00 0.92 H new ATOM 0 HA CYS A 38 11.441 4.721 -4.673 1.00 0.95 H new ATOM 0 HB2 CYS A 38 8.471 4.111 -4.345 1.00 0.89 H new ATOM 0 HB3 CYS A 38 9.738 2.986 -4.792 1.00 0.89 H new ATOM 564 N SER A 39 9.501 4.576 -6.869 1.00 0.97 N ATOM 565 CA SER A 39 9.066 4.962 -8.241 1.00 1.00 C ATOM 566 C SER A 39 7.909 5.962 -8.145 1.00 0.93 C ATOM 567 O SER A 39 7.932 7.010 -8.760 1.00 0.98 O ATOM 568 CB SER A 39 8.604 3.715 -8.999 1.00 1.05 C ATOM 569 OG SER A 39 7.609 3.042 -8.238 1.00 1.60 O ATOM 0 H SER A 39 9.405 3.586 -6.645 1.00 0.97 H new ATOM 0 HA SER A 39 9.900 5.421 -8.773 1.00 1.00 H new ATOM 0 HB2 SER A 39 8.204 3.995 -9.974 1.00 1.05 H new ATOM 0 HB3 SER A 39 9.450 3.052 -9.180 1.00 1.05 H new ATOM 0 HG SER A 39 7.311 2.244 -8.723 1.00 1.60 H new ATOM 575 N LYS A 40 6.901 5.644 -7.373 1.00 0.85 N ATOM 576 CA LYS A 40 5.738 6.570 -7.226 1.00 0.81 C ATOM 577 C LYS A 40 5.121 6.404 -5.831 1.00 0.72 C ATOM 578 O LYS A 40 5.273 5.376 -5.200 1.00 0.72 O ATOM 579 CB LYS A 40 4.681 6.228 -8.284 1.00 0.85 C ATOM 580 CG LYS A 40 5.077 6.837 -9.634 1.00 1.05 C ATOM 581 CD LYS A 40 3.980 6.552 -10.667 1.00 1.30 C ATOM 582 CE LYS A 40 3.632 7.839 -11.420 1.00 1.84 C ATOM 583 NZ LYS A 40 2.525 7.569 -12.381 1.00 2.71 N ATOM 0 H LYS A 40 6.834 4.779 -6.836 1.00 0.85 H new ATOM 0 HA LYS A 40 6.076 7.598 -7.357 1.00 0.81 H new ATOM 0 HB2 LYS A 40 4.584 5.146 -8.378 1.00 0.85 H new ATOM 0 HB3 LYS A 40 3.708 6.609 -7.975 1.00 0.85 H new ATOM 0 HG2 LYS A 40 5.223 7.912 -9.531 1.00 1.05 H new ATOM 0 HG3 LYS A 40 6.025 6.417 -9.970 1.00 1.05 H new ATOM 0 HD2 LYS A 40 4.317 5.789 -11.368 1.00 1.30 H new ATOM 0 HD3 LYS A 40 3.093 6.159 -10.170 1.00 1.30 H new ATOM 0 HE2 LYS A 40 3.335 8.616 -10.716 1.00 1.84 H new ATOM 0 HE3 LYS A 40 4.508 8.209 -11.953 1.00 1.84 H new ATOM 0 HZ1 LYS A 40 2.288 8.443 -12.893 1.00 2.71 H new ATOM 0 HZ2 LYS A 40 2.825 6.841 -13.060 1.00 2.71 H new ATOM 0 HZ3 LYS A 40 1.688 7.235 -11.862 1.00 2.71 H new ATOM 597 N PRO A 41 4.403 7.399 -5.366 1.00 0.70 N ATOM 598 CA PRO A 41 3.723 7.344 -4.038 1.00 0.65 C ATOM 599 C PRO A 41 2.587 6.326 -4.068 1.00 0.56 C ATOM 600 O PRO A 41 1.748 6.364 -4.950 1.00 0.54 O ATOM 601 CB PRO A 41 3.169 8.758 -3.835 1.00 0.71 C ATOM 602 CG PRO A 41 3.096 9.366 -5.199 1.00 0.81 C ATOM 603 CD PRO A 41 4.162 8.678 -6.054 1.00 0.77 C ATOM 0 HA PRO A 41 4.396 7.042 -3.235 1.00 0.65 H new ATOM 0 HB2 PRO A 41 2.185 8.729 -3.367 1.00 0.71 H new ATOM 0 HB3 PRO A 41 3.817 9.342 -3.181 1.00 0.71 H new ATOM 0 HG2 PRO A 41 2.105 9.225 -5.631 1.00 0.81 H new ATOM 0 HG3 PRO A 41 3.274 10.440 -5.152 1.00 0.81 H new ATOM 0 HD2 PRO A 41 3.814 8.522 -7.075 1.00 0.77 H new ATOM 0 HD3 PRO A 41 5.071 9.276 -6.115 1.00 0.77 H new ATOM 611 N GLY A 42 2.548 5.399 -3.147 1.00 0.54 N ATOM 612 CA GLY A 42 1.454 4.390 -3.203 1.00 0.47 C ATOM 613 C GLY A 42 1.059 3.932 -1.810 1.00 0.45 C ATOM 614 O GLY A 42 1.703 4.245 -0.832 1.00 0.50 O ATOM 0 H GLY A 42 3.209 5.298 -2.377 1.00 0.54 H new ATOM 0 HA2 GLY A 42 0.587 4.817 -3.708 1.00 0.47 H new ATOM 0 HA3 GLY A 42 1.776 3.532 -3.793 1.00 0.47 H new ATOM 618 N VAL A 43 -0.004 3.184 -1.726 1.00 0.38 N ATOM 619 CA VAL A 43 -0.466 2.669 -0.415 1.00 0.37 C ATOM 620 C VAL A 43 -0.859 1.205 -0.592 1.00 0.34 C ATOM 621 O VAL A 43 -1.795 0.889 -1.303 1.00 0.28 O ATOM 622 CB VAL A 43 -1.679 3.478 0.057 1.00 0.32 C ATOM 623 CG1 VAL A 43 -2.408 4.060 -1.152 1.00 0.29 C ATOM 624 CG2 VAL A 43 -2.640 2.568 0.827 1.00 0.33 C ATOM 0 H VAL A 43 -0.578 2.906 -2.522 1.00 0.38 H new ATOM 0 HA VAL A 43 0.326 2.759 0.329 1.00 0.37 H new ATOM 0 HB VAL A 43 -1.338 4.284 0.706 1.00 0.32 H new ATOM 0 HG11 VAL A 43 -3.270 4.635 -0.815 1.00 0.29 H new ATOM 0 HG12 VAL A 43 -1.732 4.711 -1.706 1.00 0.29 H new ATOM 0 HG13 VAL A 43 -2.743 3.250 -1.800 1.00 0.29 H new ATOM 0 HG21 VAL A 43 -3.501 3.147 1.161 1.00 0.33 H new ATOM 0 HG22 VAL A 43 -2.976 1.760 0.177 1.00 0.33 H new ATOM 0 HG23 VAL A 43 -2.128 2.148 1.693 1.00 0.33 H new ATOM 634 N ILE A 44 -0.162 0.307 0.045 1.00 0.40 N ATOM 635 CA ILE A 44 -0.518 -1.118 -0.089 1.00 0.39 C ATOM 636 C ILE A 44 -1.578 -1.451 0.961 1.00 0.36 C ATOM 637 O ILE A 44 -1.478 -1.049 2.104 1.00 0.40 O ATOM 638 CB ILE A 44 0.724 -1.975 0.109 1.00 0.49 C ATOM 639 CG1 ILE A 44 1.680 -1.768 -1.069 1.00 0.52 C ATOM 640 CG2 ILE A 44 0.307 -3.435 0.157 1.00 0.51 C ATOM 641 CD1 ILE A 44 3.129 -1.914 -0.597 1.00 0.59 C ATOM 0 H ILE A 44 0.636 0.504 0.649 1.00 0.40 H new ATOM 0 HA ILE A 44 -0.917 -1.321 -1.083 1.00 0.39 H new ATOM 0 HB ILE A 44 1.222 -1.694 1.037 1.00 0.49 H new ATOM 0 HG12 ILE A 44 1.469 -2.496 -1.852 1.00 0.52 H new ATOM 0 HG13 ILE A 44 1.528 -0.780 -1.503 1.00 0.52 H new ATOM 0 HG21 ILE A 44 1.188 -4.061 0.299 1.00 0.51 H new ATOM 0 HG22 ILE A 44 -0.384 -3.589 0.986 1.00 0.51 H new ATOM 0 HG23 ILE A 44 -0.183 -3.704 -0.779 1.00 0.51 H new ATOM 0 HD11 ILE A 44 3.803 -1.765 -1.441 1.00 0.59 H new ATOM 0 HD12 ILE A 44 3.338 -1.169 0.171 1.00 0.59 H new ATOM 0 HD13 ILE A 44 3.278 -2.912 -0.184 1.00 0.59 H new ATOM 653 N PHE A 45 -2.607 -2.152 0.574 1.00 0.32 N ATOM 654 CA PHE A 45 -3.698 -2.478 1.537 1.00 0.32 C ATOM 655 C PHE A 45 -3.526 -3.869 2.141 1.00 0.39 C ATOM 656 O PHE A 45 -3.162 -4.817 1.470 1.00 0.43 O ATOM 657 CB PHE A 45 -5.036 -2.442 0.808 1.00 0.26 C ATOM 658 CG PHE A 45 -5.369 -1.027 0.431 1.00 0.21 C ATOM 659 CD1 PHE A 45 -5.385 -0.036 1.409 1.00 0.32 C ATOM 660 CD2 PHE A 45 -5.674 -0.710 -0.890 1.00 0.22 C ATOM 661 CE1 PHE A 45 -5.704 1.283 1.064 1.00 0.32 C ATOM 662 CE2 PHE A 45 -5.993 0.604 -1.235 1.00 0.23 C ATOM 663 CZ PHE A 45 -6.008 1.601 -0.259 1.00 0.23 C ATOM 0 H PHE A 45 -2.741 -2.515 -0.370 1.00 0.32 H new ATOM 0 HA PHE A 45 -3.661 -1.741 2.339 1.00 0.32 H new ATOM 0 HB2 PHE A 45 -4.991 -3.066 -0.085 1.00 0.26 H new ATOM 0 HB3 PHE A 45 -5.819 -2.853 1.445 1.00 0.26 H new ATOM 0 HD1 PHE A 45 -5.151 -0.285 2.434 1.00 0.32 H new ATOM 0 HD2 PHE A 45 -5.664 -1.480 -1.647 1.00 0.22 H new ATOM 0 HE1 PHE A 45 -5.715 2.053 1.821 1.00 0.32 H new ATOM 0 HE2 PHE A 45 -6.229 0.850 -2.260 1.00 0.23 H new ATOM 0 HZ PHE A 45 -6.255 2.617 -0.528 1.00 0.23 H new ATOM 673 N LEU A 46 -3.830 -3.984 3.409 1.00 0.42 N ATOM 674 CA LEU A 46 -3.748 -5.293 4.108 1.00 0.50 C ATOM 675 C LEU A 46 -5.163 -5.859 4.229 1.00 0.47 C ATOM 676 O LEU A 46 -6.001 -5.297 4.906 1.00 0.47 O ATOM 677 CB LEU A 46 -3.176 -5.088 5.516 1.00 0.58 C ATOM 678 CG LEU A 46 -1.715 -5.540 5.560 1.00 0.68 C ATOM 679 CD1 LEU A 46 -1.615 -7.008 5.135 1.00 0.93 C ATOM 680 CD2 LEU A 46 -0.889 -4.673 4.610 1.00 0.85 C ATOM 0 H LEU A 46 -4.137 -3.208 3.996 1.00 0.42 H new ATOM 0 HA LEU A 46 -3.105 -5.974 3.551 1.00 0.50 H new ATOM 0 HB2 LEU A 46 -3.249 -4.037 5.797 1.00 0.58 H new ATOM 0 HB3 LEU A 46 -3.762 -5.653 6.241 1.00 0.58 H new ATOM 0 HG LEU A 46 -1.333 -5.435 6.575 1.00 0.68 H new ATOM 0 HD11 LEU A 46 -0.573 -7.326 5.168 1.00 0.93 H new ATOM 0 HD12 LEU A 46 -2.204 -7.624 5.814 1.00 0.93 H new ATOM 0 HD13 LEU A 46 -1.997 -7.120 4.120 1.00 0.93 H new ATOM 0 HD21 LEU A 46 0.153 -4.992 4.639 1.00 0.85 H new ATOM 0 HD22 LEU A 46 -1.273 -4.778 3.595 1.00 0.85 H new ATOM 0 HD23 LEU A 46 -0.957 -3.630 4.918 1.00 0.85 H new ATOM 692 N THR A 47 -5.443 -6.955 3.585 1.00 0.49 N ATOM 693 CA THR A 47 -6.812 -7.538 3.678 1.00 0.49 C ATOM 694 C THR A 47 -6.927 -8.379 4.944 1.00 0.56 C ATOM 695 O THR A 47 -5.944 -8.682 5.592 1.00 0.60 O ATOM 696 CB THR A 47 -7.075 -8.427 2.462 1.00 0.50 C ATOM 697 OG1 THR A 47 -5.998 -9.340 2.303 1.00 0.55 O ATOM 698 CG2 THR A 47 -7.204 -7.556 1.217 1.00 0.46 C ATOM 0 H THR A 47 -4.787 -7.472 3.000 1.00 0.49 H new ATOM 0 HA THR A 47 -7.543 -6.730 3.707 1.00 0.49 H new ATOM 0 HB THR A 47 -8.000 -8.985 2.608 1.00 0.50 H new ATOM 0 HG1 THR A 47 -6.328 -10.168 1.895 1.00 0.55 H new ATOM 0 HG21 THR A 47 -7.392 -8.188 0.349 1.00 0.46 H new ATOM 0 HG22 THR A 47 -8.033 -6.859 1.345 1.00 0.46 H new ATOM 0 HG23 THR A 47 -6.280 -6.997 1.066 1.00 0.46 H new ATOM 706 N LYS A 48 -8.126 -8.767 5.292 1.00 0.59 N ATOM 707 CA LYS A 48 -8.320 -9.607 6.509 1.00 0.66 C ATOM 708 C LYS A 48 -7.511 -10.900 6.360 1.00 0.70 C ATOM 709 O LYS A 48 -7.380 -11.673 7.290 1.00 0.76 O ATOM 710 CB LYS A 48 -9.807 -9.944 6.664 1.00 0.70 C ATOM 711 CG LYS A 48 -10.545 -8.748 7.276 1.00 0.79 C ATOM 712 CD LYS A 48 -11.505 -8.150 6.244 1.00 0.91 C ATOM 713 CE LYS A 48 -12.134 -6.873 6.807 1.00 0.87 C ATOM 714 NZ LYS A 48 -12.966 -7.210 7.996 1.00 1.49 N ATOM 0 H LYS A 48 -8.980 -8.537 4.784 1.00 0.59 H new ATOM 0 HA LYS A 48 -7.981 -9.064 7.391 1.00 0.66 H new ATOM 0 HB2 LYS A 48 -10.237 -10.192 5.694 1.00 0.70 H new ATOM 0 HB3 LYS A 48 -9.927 -10.822 7.299 1.00 0.70 H new ATOM 0 HG2 LYS A 48 -11.098 -9.064 8.161 1.00 0.79 H new ATOM 0 HG3 LYS A 48 -9.828 -7.993 7.600 1.00 0.79 H new ATOM 0 HD2 LYS A 48 -10.970 -7.927 5.321 1.00 0.91 H new ATOM 0 HD3 LYS A 48 -12.283 -8.872 5.995 1.00 0.91 H new ATOM 0 HE2 LYS A 48 -11.355 -6.163 7.085 1.00 0.87 H new ATOM 0 HE3 LYS A 48 -12.747 -6.391 6.046 1.00 0.87 H new ATOM 0 HZ1 LYS A 48 -13.587 -6.407 8.224 1.00 1.49 H new ATOM 0 HZ2 LYS A 48 -13.546 -8.048 7.788 1.00 1.49 H new ATOM 0 HZ3 LYS A 48 -12.347 -7.410 8.807 1.00 1.49 H new ATOM 728 N ARG A 49 -6.974 -11.135 5.190 1.00 0.68 N ATOM 729 CA ARG A 49 -6.176 -12.372 4.954 1.00 0.74 C ATOM 730 C ARG A 49 -4.682 -12.051 5.086 1.00 0.75 C ATOM 731 O ARG A 49 -3.848 -12.936 5.055 1.00 0.81 O ATOM 732 CB ARG A 49 -6.461 -12.885 3.539 1.00 0.75 C ATOM 733 CG ARG A 49 -7.957 -13.183 3.394 1.00 0.80 C ATOM 734 CD ARG A 49 -8.266 -13.596 1.953 1.00 1.12 C ATOM 735 NE ARG A 49 -7.757 -14.976 1.705 1.00 1.83 N ATOM 736 CZ ARG A 49 -8.159 -15.648 0.657 1.00 2.39 C ATOM 737 NH1 ARG A 49 -8.987 -15.104 -0.194 1.00 2.90 N ATOM 738 NH2 ARG A 49 -7.728 -16.863 0.459 1.00 2.78 N ATOM 0 H ARG A 49 -7.056 -10.517 4.383 1.00 0.68 H new ATOM 0 HA ARG A 49 -6.449 -13.131 5.687 1.00 0.74 H new ATOM 0 HB2 ARG A 49 -6.155 -12.142 2.803 1.00 0.75 H new ATOM 0 HB3 ARG A 49 -5.879 -13.786 3.344 1.00 0.75 H new ATOM 0 HG2 ARG A 49 -8.247 -13.979 4.080 1.00 0.80 H new ATOM 0 HG3 ARG A 49 -8.540 -12.302 3.663 1.00 0.80 H new ATOM 0 HD2 ARG A 49 -9.341 -13.557 1.776 1.00 1.12 H new ATOM 0 HD3 ARG A 49 -7.803 -12.897 1.257 1.00 1.12 H new ATOM 0 HE ARG A 49 -7.093 -15.397 2.355 1.00 1.83 H new ATOM 0 HH11 ARG A 49 -9.322 -14.153 -0.042 1.00 2.90 H new ATOM 0 HH12 ARG A 49 -9.299 -15.631 -1.010 1.00 2.90 H new ATOM 0 HH21 ARG A 49 -7.078 -17.288 1.121 1.00 2.78 H new ATOM 0 HH22 ARG A 49 -8.041 -17.388 -0.358 1.00 2.78 H new ATOM 752 N GLY A 50 -4.333 -10.794 5.229 1.00 0.70 N ATOM 753 CA GLY A 50 -2.894 -10.428 5.360 1.00 0.73 C ATOM 754 C GLY A 50 -2.264 -10.359 3.971 1.00 0.70 C ATOM 755 O GLY A 50 -1.071 -10.527 3.811 1.00 0.75 O ATOM 0 H GLY A 50 -4.984 -10.010 5.260 1.00 0.70 H new ATOM 0 HA2 GLY A 50 -2.796 -9.467 5.865 1.00 0.73 H new ATOM 0 HA3 GLY A 50 -2.374 -11.165 5.972 1.00 0.73 H new ATOM 759 N ARG A 51 -3.061 -10.110 2.965 1.00 0.64 N ATOM 760 CA ARG A 51 -2.518 -10.027 1.580 1.00 0.63 C ATOM 761 C ARG A 51 -2.207 -8.568 1.252 1.00 0.58 C ATOM 762 O ARG A 51 -2.898 -7.664 1.681 1.00 0.53 O ATOM 763 CB ARG A 51 -3.551 -10.570 0.588 1.00 0.61 C ATOM 764 CG ARG A 51 -3.740 -12.075 0.819 1.00 0.66 C ATOM 765 CD ARG A 51 -3.484 -12.835 -0.487 1.00 1.17 C ATOM 766 NE ARG A 51 -4.312 -14.086 -0.527 1.00 1.47 N ATOM 767 CZ ARG A 51 -4.344 -14.924 0.482 1.00 1.79 C ATOM 768 NH1 ARG A 51 -3.560 -14.762 1.513 1.00 2.40 N ATOM 769 NH2 ARG A 51 -5.140 -15.957 0.436 1.00 2.41 N ATOM 0 H ARG A 51 -4.067 -9.960 3.045 1.00 0.64 H new ATOM 0 HA ARG A 51 -1.607 -10.621 1.507 1.00 0.63 H new ATOM 0 HB2 ARG A 51 -4.501 -10.050 0.714 1.00 0.61 H new ATOM 0 HB3 ARG A 51 -3.220 -10.387 -0.434 1.00 0.61 H new ATOM 0 HG2 ARG A 51 -3.056 -12.422 1.593 1.00 0.66 H new ATOM 0 HG3 ARG A 51 -4.751 -12.274 1.174 1.00 0.66 H new ATOM 0 HD2 ARG A 51 -3.728 -12.201 -1.339 1.00 1.17 H new ATOM 0 HD3 ARG A 51 -2.427 -13.087 -0.569 1.00 1.17 H new ATOM 0 HE ARG A 51 -4.864 -14.290 -1.360 1.00 1.47 H new ATOM 0 HH11 ARG A 51 -2.911 -13.976 1.542 1.00 2.40 H new ATOM 0 HH12 ARG A 51 -3.596 -15.422 2.290 1.00 2.40 H new ATOM 0 HH21 ARG A 51 -5.732 -16.109 -0.381 1.00 2.41 H new ATOM 0 HH22 ARG A 51 -5.170 -16.613 1.217 1.00 2.41 H new ATOM 783 N GLN A 52 -1.162 -8.336 0.504 1.00 0.61 N ATOM 784 CA GLN A 52 -0.783 -6.940 0.152 1.00 0.57 C ATOM 785 C GLN A 52 -1.375 -6.538 -1.192 1.00 0.52 C ATOM 786 O GLN A 52 -1.394 -7.304 -2.136 1.00 0.55 O ATOM 787 CB GLN A 52 0.738 -6.831 0.056 1.00 0.64 C ATOM 788 CG GLN A 52 1.321 -6.538 1.433 1.00 0.68 C ATOM 789 CD GLN A 52 1.275 -7.799 2.301 1.00 0.77 C ATOM 790 OE1 GLN A 52 0.954 -7.697 3.561 1.00 1.19 O flip ATOM 791 NE2 GLN A 52 1.531 -8.888 1.827 1.00 1.01 N flip ATOM 0 H GLN A 52 -0.552 -9.058 0.120 1.00 0.61 H new ATOM 0 HA GLN A 52 -1.169 -6.280 0.929 1.00 0.57 H new ATOM 0 HB2 GLN A 52 1.155 -7.759 -0.336 1.00 0.64 H new ATOM 0 HB3 GLN A 52 1.012 -6.039 -0.641 1.00 0.64 H new ATOM 0 HG2 GLN A 52 2.350 -6.191 1.335 1.00 0.68 H new ATOM 0 HG3 GLN A 52 0.759 -5.736 1.912 1.00 0.68 H new ATOM 0 HE21 GLN A 52 1.782 -8.969 0.842 1.00 1.01 H new ATOM 0 HE22 GLN A 52 1.495 -9.721 2.414 1.00 1.01 H new ATOM 800 N VAL A 53 -1.819 -5.316 -1.284 1.00 0.45 N ATOM 801 CA VAL A 53 -2.373 -4.805 -2.561 1.00 0.41 C ATOM 802 C VAL A 53 -1.805 -3.407 -2.770 1.00 0.38 C ATOM 803 O VAL A 53 -2.232 -2.459 -2.145 1.00 0.33 O ATOM 804 CB VAL A 53 -3.899 -4.739 -2.498 1.00 0.37 C ATOM 805 CG1 VAL A 53 -4.439 -4.327 -3.872 1.00 0.42 C ATOM 806 CG2 VAL A 53 -4.458 -6.114 -2.114 1.00 0.43 C ATOM 0 H VAL A 53 -1.820 -4.644 -0.517 1.00 0.45 H new ATOM 0 HA VAL A 53 -2.102 -5.467 -3.383 1.00 0.41 H new ATOM 0 HB VAL A 53 -4.205 -4.008 -1.750 1.00 0.37 H new ATOM 0 HG11 VAL A 53 -5.527 -4.278 -3.835 1.00 0.42 H new ATOM 0 HG12 VAL A 53 -4.040 -3.349 -4.141 1.00 0.42 H new ATOM 0 HG13 VAL A 53 -4.134 -5.061 -4.618 1.00 0.42 H new ATOM 0 HG21 VAL A 53 -5.546 -6.065 -2.070 1.00 0.43 H new ATOM 0 HG22 VAL A 53 -4.158 -6.850 -2.860 1.00 0.43 H new ATOM 0 HG23 VAL A 53 -4.068 -6.406 -1.139 1.00 0.43 H new ATOM 816 N CYS A 54 -0.829 -3.281 -3.622 1.00 0.43 N ATOM 817 CA CYS A 54 -0.196 -1.949 -3.843 1.00 0.42 C ATOM 818 C CYS A 54 -1.113 -1.059 -4.675 1.00 0.37 C ATOM 819 O CYS A 54 -1.668 -1.471 -5.675 1.00 0.39 O ATOM 820 CB CYS A 54 1.128 -2.134 -4.590 1.00 0.52 C ATOM 821 SG CYS A 54 1.983 -3.600 -3.962 1.00 1.23 S ATOM 0 H CYS A 54 -0.440 -4.043 -4.177 1.00 0.43 H new ATOM 0 HA CYS A 54 -0.020 -1.479 -2.876 1.00 0.42 H new ATOM 0 HB2 CYS A 54 0.942 -2.240 -5.659 1.00 0.52 H new ATOM 0 HB3 CYS A 54 1.756 -1.252 -4.461 1.00 0.52 H new ATOM 826 N ALA A 55 -1.279 0.164 -4.243 1.00 0.33 N ATOM 827 CA ALA A 55 -2.166 1.115 -4.971 1.00 0.29 C ATOM 828 C ALA A 55 -1.535 2.509 -4.999 1.00 0.32 C ATOM 829 O ALA A 55 -0.777 2.869 -4.125 1.00 0.35 O ATOM 830 CB ALA A 55 -3.497 1.196 -4.240 1.00 0.23 C ATOM 0 H ALA A 55 -0.833 0.546 -3.409 1.00 0.33 H new ATOM 0 HA ALA A 55 -2.308 0.764 -5.993 1.00 0.29 H new ATOM 0 HB1 ALA A 55 -4.157 1.889 -4.762 1.00 0.23 H new ATOM 0 HB2 ALA A 55 -3.957 0.208 -4.212 1.00 0.23 H new ATOM 0 HB3 ALA A 55 -3.332 1.549 -3.222 1.00 0.23 H new ATOM 836 N ASP A 56 -1.858 3.303 -5.989 1.00 0.34 N ATOM 837 CA ASP A 56 -1.289 4.681 -6.057 1.00 0.38 C ATOM 838 C ASP A 56 -2.058 5.577 -5.082 1.00 0.34 C ATOM 839 O ASP A 56 -3.256 5.717 -5.176 1.00 0.31 O ATOM 840 CB ASP A 56 -1.432 5.235 -7.478 1.00 0.44 C ATOM 841 CG ASP A 56 -0.439 6.385 -7.688 1.00 0.54 C ATOM 842 OD1 ASP A 56 -0.265 7.173 -6.772 1.00 1.25 O ATOM 843 OD2 ASP A 56 0.133 6.457 -8.764 1.00 1.11 O ATOM 0 H ASP A 56 -2.490 3.056 -6.751 1.00 0.34 H new ATOM 0 HA ASP A 56 -0.232 4.656 -5.792 1.00 0.38 H new ATOM 0 HB2 ASP A 56 -1.248 4.445 -8.207 1.00 0.44 H new ATOM 0 HB3 ASP A 56 -2.451 5.587 -7.640 1.00 0.44 H new ATOM 848 N LYS A 57 -1.378 6.188 -4.154 1.00 0.38 N ATOM 849 CA LYS A 57 -2.067 7.067 -3.168 1.00 0.39 C ATOM 850 C LYS A 57 -2.719 8.242 -3.909 1.00 0.41 C ATOM 851 O LYS A 57 -3.661 8.843 -3.430 1.00 0.43 O ATOM 852 CB LYS A 57 -1.024 7.561 -2.140 1.00 0.49 C ATOM 853 CG LYS A 57 -0.968 9.097 -2.077 1.00 0.88 C ATOM 854 CD LYS A 57 -2.038 9.615 -1.111 1.00 0.68 C ATOM 855 CE LYS A 57 -2.265 11.110 -1.349 1.00 1.05 C ATOM 856 NZ LYS A 57 -2.650 11.765 -0.066 1.00 1.79 N ATOM 0 H LYS A 57 -0.368 6.116 -4.035 1.00 0.38 H new ATOM 0 HA LYS A 57 -2.850 6.522 -2.641 1.00 0.39 H new ATOM 0 HB2 LYS A 57 -1.269 7.165 -1.154 1.00 0.49 H new ATOM 0 HB3 LYS A 57 -0.041 7.172 -2.404 1.00 0.49 H new ATOM 0 HG2 LYS A 57 0.019 9.421 -1.748 1.00 0.88 H new ATOM 0 HG3 LYS A 57 -1.127 9.517 -3.070 1.00 0.88 H new ATOM 0 HD2 LYS A 57 -2.969 9.068 -1.257 1.00 0.68 H new ATOM 0 HD3 LYS A 57 -1.726 9.444 -0.081 1.00 0.68 H new ATOM 0 HE2 LYS A 57 -1.359 11.568 -1.746 1.00 1.05 H new ATOM 0 HE3 LYS A 57 -3.048 11.256 -2.093 1.00 1.05 H new ATOM 0 HZ1 LYS A 57 -2.804 12.781 -0.227 1.00 1.79 H new ATOM 0 HZ2 LYS A 57 -3.526 11.335 0.294 1.00 1.79 H new ATOM 0 HZ3 LYS A 57 -1.889 11.637 0.631 1.00 1.79 H new ATOM 870 N SER A 58 -2.230 8.565 -5.078 1.00 0.44 N ATOM 871 CA SER A 58 -2.821 9.694 -5.855 1.00 0.49 C ATOM 872 C SER A 58 -4.037 9.205 -6.657 1.00 0.48 C ATOM 873 O SER A 58 -4.739 9.990 -7.265 1.00 0.53 O ATOM 874 CB SER A 58 -1.769 10.255 -6.815 1.00 0.55 C ATOM 875 OG SER A 58 -1.537 9.320 -7.861 1.00 1.31 O ATOM 0 H SER A 58 -1.445 8.094 -5.529 1.00 0.44 H new ATOM 0 HA SER A 58 -3.142 10.473 -5.164 1.00 0.49 H new ATOM 0 HB2 SER A 58 -2.109 11.204 -7.230 1.00 0.55 H new ATOM 0 HB3 SER A 58 -0.841 10.455 -6.279 1.00 0.55 H new ATOM 0 HG SER A 58 -0.865 9.679 -8.477 1.00 1.31 H new ATOM 881 N LYS A 59 -4.294 7.920 -6.664 1.00 0.43 N ATOM 882 CA LYS A 59 -5.465 7.392 -7.431 1.00 0.46 C ATOM 883 C LYS A 59 -6.730 7.480 -6.567 1.00 0.46 C ATOM 884 O LYS A 59 -6.716 7.181 -5.390 1.00 0.42 O ATOM 885 CB LYS A 59 -5.206 5.937 -7.826 1.00 0.45 C ATOM 886 CG LYS A 59 -4.501 5.881 -9.186 1.00 0.53 C ATOM 887 CD LYS A 59 -5.541 5.777 -10.307 1.00 0.82 C ATOM 888 CE LYS A 59 -5.041 4.810 -11.385 1.00 1.21 C ATOM 889 NZ LYS A 59 -3.842 5.388 -12.057 1.00 1.49 N ATOM 0 H LYS A 59 -3.745 7.215 -6.173 1.00 0.43 H new ATOM 0 HA LYS A 59 -5.606 7.988 -8.332 1.00 0.46 H new ATOM 0 HB2 LYS A 59 -4.592 5.450 -7.069 1.00 0.45 H new ATOM 0 HB3 LYS A 59 -6.148 5.391 -7.873 1.00 0.45 H new ATOM 0 HG2 LYS A 59 -3.890 6.773 -9.326 1.00 0.53 H new ATOM 0 HG3 LYS A 59 -3.828 5.025 -9.222 1.00 0.53 H new ATOM 0 HD2 LYS A 59 -6.491 5.428 -9.904 1.00 0.82 H new ATOM 0 HD3 LYS A 59 -5.721 6.760 -10.742 1.00 0.82 H new ATOM 0 HE2 LYS A 59 -4.791 3.848 -10.938 1.00 1.21 H new ATOM 0 HE3 LYS A 59 -5.828 4.627 -12.117 1.00 1.21 H new ATOM 0 HZ1 LYS A 59 -3.605 4.819 -12.894 1.00 1.49 H new ATOM 0 HZ2 LYS A 59 -4.045 6.365 -12.349 1.00 1.49 H new ATOM 0 HZ3 LYS A 59 -3.038 5.384 -11.397 1.00 1.49 H new ATOM 903 N ASP A 60 -7.815 7.912 -7.156 1.00 0.54 N ATOM 904 CA ASP A 60 -9.105 8.062 -6.409 1.00 0.58 C ATOM 905 C ASP A 60 -9.434 6.814 -5.573 1.00 0.53 C ATOM 906 O ASP A 60 -9.408 6.851 -4.358 1.00 0.50 O ATOM 907 CB ASP A 60 -10.237 8.309 -7.411 1.00 0.68 C ATOM 908 CG ASP A 60 -9.969 9.606 -8.182 1.00 1.29 C ATOM 909 OD1 ASP A 60 -9.696 10.610 -7.543 1.00 2.05 O ATOM 910 OD2 ASP A 60 -10.039 9.573 -9.400 1.00 1.89 O ATOM 0 H ASP A 60 -7.864 8.172 -8.141 1.00 0.54 H new ATOM 0 HA ASP A 60 -9.002 8.905 -5.725 1.00 0.58 H new ATOM 0 HB2 ASP A 60 -10.312 7.471 -8.104 1.00 0.68 H new ATOM 0 HB3 ASP A 60 -11.191 8.376 -6.888 1.00 0.68 H new ATOM 915 N TRP A 61 -9.784 5.724 -6.212 1.00 0.54 N ATOM 916 CA TRP A 61 -10.157 4.486 -5.454 1.00 0.51 C ATOM 917 C TRP A 61 -9.095 4.135 -4.403 1.00 0.41 C ATOM 918 O TRP A 61 -9.364 3.423 -3.456 1.00 0.39 O ATOM 919 CB TRP A 61 -10.345 3.314 -6.427 1.00 0.54 C ATOM 920 CG TRP A 61 -9.044 2.937 -7.069 1.00 0.51 C ATOM 921 CD1 TRP A 61 -8.578 3.435 -8.238 1.00 0.62 C ATOM 922 CD2 TRP A 61 -8.048 1.981 -6.607 1.00 0.45 C ATOM 923 NE1 TRP A 61 -7.361 2.841 -8.523 1.00 0.63 N ATOM 924 CE2 TRP A 61 -6.991 1.938 -7.546 1.00 0.53 C ATOM 925 CE3 TRP A 61 -7.960 1.154 -5.473 1.00 0.44 C ATOM 926 CZ2 TRP A 61 -5.887 1.102 -7.368 1.00 0.56 C ATOM 927 CZ3 TRP A 61 -6.850 0.314 -5.290 1.00 0.49 C ATOM 928 CH2 TRP A 61 -5.817 0.288 -6.236 1.00 0.54 C ATOM 0 H TRP A 61 -9.828 5.637 -7.227 1.00 0.54 H new ATOM 0 HA TRP A 61 -11.095 4.677 -4.933 1.00 0.51 H new ATOM 0 HB2 TRP A 61 -10.754 2.456 -5.894 1.00 0.54 H new ATOM 0 HB3 TRP A 61 -11.069 3.587 -7.195 1.00 0.54 H new ATOM 0 HD1 TRP A 61 -9.075 4.175 -8.848 1.00 0.62 H new ATOM 0 HE1 TRP A 61 -6.805 3.045 -9.353 1.00 0.63 H new ATOM 0 HE3 TRP A 61 -8.751 1.165 -4.738 1.00 0.44 H new ATOM 0 HZ2 TRP A 61 -5.093 1.085 -8.100 1.00 0.56 H new ATOM 0 HZ3 TRP A 61 -6.792 -0.316 -4.415 1.00 0.49 H new ATOM 0 HH2 TRP A 61 -4.967 -0.362 -6.090 1.00 0.54 H new ATOM 939 N VAL A 62 -7.901 4.634 -4.551 1.00 0.37 N ATOM 940 CA VAL A 62 -6.833 4.326 -3.555 1.00 0.30 C ATOM 941 C VAL A 62 -7.018 5.236 -2.347 1.00 0.32 C ATOM 942 O VAL A 62 -7.211 4.777 -1.239 1.00 0.31 O ATOM 943 CB VAL A 62 -5.473 4.590 -4.201 1.00 0.28 C ATOM 944 CG1 VAL A 62 -4.331 4.125 -3.285 1.00 0.25 C ATOM 945 CG2 VAL A 62 -5.412 3.839 -5.526 1.00 0.31 C ATOM 0 H VAL A 62 -7.616 5.243 -5.318 1.00 0.37 H new ATOM 0 HA VAL A 62 -6.889 3.285 -3.238 1.00 0.30 H new ATOM 0 HB VAL A 62 -5.356 5.661 -4.367 1.00 0.28 H new ATOM 0 HG11 VAL A 62 -3.374 4.324 -3.767 1.00 0.25 H new ATOM 0 HG12 VAL A 62 -4.380 4.665 -2.340 1.00 0.25 H new ATOM 0 HG13 VAL A 62 -4.428 3.056 -3.097 1.00 0.25 H new ATOM 0 HG21 VAL A 62 -4.447 4.017 -6.001 1.00 0.31 H new ATOM 0 HG22 VAL A 62 -5.536 2.771 -5.345 1.00 0.31 H new ATOM 0 HG23 VAL A 62 -6.209 4.191 -6.181 1.00 0.31 H new ATOM 955 N LYS A 63 -6.983 6.522 -2.559 1.00 0.38 N ATOM 956 CA LYS A 63 -7.177 7.471 -1.424 1.00 0.44 C ATOM 957 C LYS A 63 -8.520 7.185 -0.751 1.00 0.47 C ATOM 958 O LYS A 63 -8.662 7.296 0.450 1.00 0.50 O ATOM 959 CB LYS A 63 -7.156 8.911 -1.940 1.00 0.52 C ATOM 960 CG LYS A 63 -8.205 9.101 -3.040 1.00 0.76 C ATOM 961 CD LYS A 63 -8.301 10.586 -3.409 1.00 1.18 C ATOM 962 CE LYS A 63 -7.020 11.023 -4.125 1.00 1.47 C ATOM 963 NZ LYS A 63 -7.171 12.427 -4.602 1.00 2.19 N ATOM 0 H LYS A 63 -6.829 6.958 -3.468 1.00 0.38 H new ATOM 0 HA LYS A 63 -6.371 7.341 -0.702 1.00 0.44 H new ATOM 0 HB2 LYS A 63 -7.352 9.601 -1.119 1.00 0.52 H new ATOM 0 HB3 LYS A 63 -6.166 9.150 -2.328 1.00 0.52 H new ATOM 0 HG2 LYS A 63 -7.936 8.514 -3.918 1.00 0.76 H new ATOM 0 HG3 LYS A 63 -9.174 8.737 -2.699 1.00 0.76 H new ATOM 0 HD2 LYS A 63 -9.165 10.756 -4.052 1.00 1.18 H new ATOM 0 HD3 LYS A 63 -8.450 11.185 -2.511 1.00 1.18 H new ATOM 0 HE2 LYS A 63 -6.169 10.947 -3.448 1.00 1.47 H new ATOM 0 HE3 LYS A 63 -6.818 10.361 -4.967 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 -6.301 12.724 -5.088 1.00 2.19 H new ATOM 0 HZ2 LYS A 63 -7.973 12.485 -5.261 1.00 2.19 H new ATOM 0 HZ3 LYS A 63 -7.344 13.053 -3.790 1.00 2.19 H new ATOM 977 N LYS A 64 -9.502 6.812 -1.524 1.00 0.50 N ATOM 978 CA LYS A 64 -10.848 6.510 -0.949 1.00 0.56 C ATOM 979 C LYS A 64 -10.726 5.366 0.059 1.00 0.51 C ATOM 980 O LYS A 64 -11.242 5.440 1.162 1.00 0.56 O ATOM 981 CB LYS A 64 -11.800 6.091 -2.074 1.00 0.61 C ATOM 982 CG LYS A 64 -12.310 7.331 -2.814 1.00 0.69 C ATOM 983 CD LYS A 64 -13.515 7.911 -2.066 1.00 1.06 C ATOM 984 CE LYS A 64 -14.082 9.097 -2.850 1.00 1.60 C ATOM 985 NZ LYS A 64 -15.430 9.444 -2.318 1.00 2.32 N ATOM 0 H LYS A 64 -9.432 6.702 -2.536 1.00 0.50 H new ATOM 0 HA LYS A 64 -11.237 7.398 -0.451 1.00 0.56 H new ATOM 0 HB2 LYS A 64 -11.286 5.428 -2.769 1.00 0.61 H new ATOM 0 HB3 LYS A 64 -12.640 5.532 -1.662 1.00 0.61 H new ATOM 0 HG2 LYS A 64 -11.518 8.077 -2.885 1.00 0.69 H new ATOM 0 HG3 LYS A 64 -12.593 7.069 -3.834 1.00 0.69 H new ATOM 0 HD2 LYS A 64 -14.281 7.146 -1.940 1.00 1.06 H new ATOM 0 HD3 LYS A 64 -13.217 8.231 -1.068 1.00 1.06 H new ATOM 0 HE2 LYS A 64 -13.414 9.955 -2.767 1.00 1.60 H new ATOM 0 HE3 LYS A 64 -14.150 8.848 -3.909 1.00 1.60 H new ATOM 0 HZ1 LYS A 64 -15.816 10.250 -2.850 1.00 2.32 H new ATOM 0 HZ2 LYS A 64 -16.064 8.626 -2.419 1.00 2.32 H new ATOM 0 HZ3 LYS A 64 -15.351 9.699 -1.313 1.00 2.32 H new ATOM 999 N LEU A 65 -10.033 4.316 -0.293 1.00 0.44 N ATOM 1000 CA LEU A 65 -9.873 3.187 0.661 1.00 0.41 C ATOM 1001 C LEU A 65 -9.068 3.672 1.851 1.00 0.40 C ATOM 1002 O LEU A 65 -9.373 3.391 2.987 1.00 0.44 O ATOM 1003 CB LEU A 65 -9.104 2.075 -0.033 1.00 0.34 C ATOM 1004 CG LEU A 65 -9.949 1.533 -1.169 1.00 0.38 C ATOM 1005 CD1 LEU A 65 -9.141 0.508 -1.960 1.00 0.35 C ATOM 1006 CD2 LEU A 65 -11.192 0.887 -0.577 1.00 0.45 C ATOM 0 H LEU A 65 -9.574 4.194 -1.196 1.00 0.44 H new ATOM 0 HA LEU A 65 -10.846 2.823 0.989 1.00 0.41 H new ATOM 0 HB2 LEU A 65 -8.156 2.453 -0.415 1.00 0.34 H new ATOM 0 HB3 LEU A 65 -8.868 1.280 0.675 1.00 0.34 H new ATOM 0 HG LEU A 65 -10.242 2.337 -1.844 1.00 0.38 H new ATOM 0 HD11 LEU A 65 -9.748 0.118 -2.777 1.00 0.35 H new ATOM 0 HD12 LEU A 65 -8.248 0.984 -2.366 1.00 0.35 H new ATOM 0 HD13 LEU A 65 -8.849 -0.311 -1.302 1.00 0.35 H new ATOM 0 HD21 LEU A 65 -11.814 0.491 -1.380 1.00 0.45 H new ATOM 0 HD22 LEU A 65 -10.898 0.076 0.089 1.00 0.45 H new ATOM 0 HD23 LEU A 65 -11.756 1.631 -0.015 1.00 0.45 H new ATOM 1018 N MET A 66 -8.044 4.412 1.580 1.00 0.38 N ATOM 1019 CA MET A 66 -7.188 4.946 2.677 1.00 0.41 C ATOM 1020 C MET A 66 -8.041 5.761 3.640 1.00 0.49 C ATOM 1021 O MET A 66 -7.826 5.743 4.837 1.00 0.54 O ATOM 1022 CB MET A 66 -6.100 5.826 2.082 1.00 0.41 C ATOM 1023 CG MET A 66 -5.210 4.953 1.216 1.00 0.36 C ATOM 1024 SD MET A 66 -3.527 5.615 1.213 1.00 0.89 S ATOM 1025 CE MET A 66 -3.894 7.175 0.381 1.00 0.56 C ATOM 0 H MET A 66 -7.754 4.677 0.639 1.00 0.38 H new ATOM 0 HA MET A 66 -6.729 4.119 3.219 1.00 0.41 H new ATOM 0 HB2 MET A 66 -6.540 6.628 1.489 1.00 0.41 H new ATOM 0 HB3 MET A 66 -5.517 6.298 2.873 1.00 0.41 H new ATOM 0 HG2 MET A 66 -5.209 3.930 1.594 1.00 0.36 H new ATOM 0 HG3 MET A 66 -5.599 4.916 0.198 1.00 0.36 H new ATOM 0 HE1 MET A 66 -3.056 7.860 0.506 1.00 0.56 H new ATOM 0 HE2 MET A 66 -4.057 6.991 -0.681 1.00 0.56 H new ATOM 0 HE3 MET A 66 -4.791 7.616 0.815 1.00 0.56 H new ATOM 1035 N GLN A 67 -9.026 6.453 3.139 1.00 0.54 N ATOM 1036 CA GLN A 67 -9.904 7.236 4.042 1.00 0.64 C ATOM 1037 C GLN A 67 -10.914 6.271 4.652 1.00 0.65 C ATOM 1038 O GLN A 67 -11.620 6.601 5.586 1.00 0.72 O ATOM 1039 CB GLN A 67 -10.639 8.321 3.252 1.00 0.71 C ATOM 1040 CG GLN A 67 -9.624 9.323 2.701 1.00 1.17 C ATOM 1041 CD GLN A 67 -10.308 10.671 2.455 1.00 1.46 C ATOM 1042 OE1 GLN A 67 -9.800 11.702 2.846 1.00 1.89 O ATOM 1043 NE2 GLN A 67 -11.446 10.707 1.817 1.00 2.20 N ATOM 0 H GLN A 67 -9.258 6.508 2.147 1.00 0.54 H new ATOM 0 HA GLN A 67 -9.313 7.721 4.819 1.00 0.64 H new ATOM 0 HB2 GLN A 67 -11.204 7.872 2.435 1.00 0.71 H new ATOM 0 HB3 GLN A 67 -11.358 8.830 3.894 1.00 0.71 H new ATOM 0 HG2 GLN A 67 -8.801 9.445 3.405 1.00 1.17 H new ATOM 0 HG3 GLN A 67 -9.196 8.947 1.772 1.00 1.17 H new ATOM 0 HE21 GLN A 67 -11.874 9.841 1.488 1.00 2.20 H new ATOM 0 HE22 GLN A 67 -11.908 11.601 1.647 1.00 2.20 H new ATOM 1052 N GLN A 68 -10.972 5.066 4.136 1.00 0.60 N ATOM 1053 CA GLN A 68 -11.921 4.062 4.695 1.00 0.62 C ATOM 1054 C GLN A 68 -11.197 3.235 5.754 1.00 0.59 C ATOM 1055 O GLN A 68 -11.624 3.137 6.888 1.00 0.64 O ATOM 1056 CB GLN A 68 -12.404 3.143 3.572 1.00 0.60 C ATOM 1057 CG GLN A 68 -13.216 1.979 4.154 1.00 0.64 C ATOM 1058 CD GLN A 68 -14.683 2.398 4.298 1.00 0.84 C ATOM 1059 OE1 GLN A 68 -15.263 3.058 3.331 1.00 0.93 O flip ATOM 1060 NE2 GLN A 68 -15.308 2.121 5.302 1.00 1.01 N flip ATOM 0 H GLN A 68 -10.404 4.739 3.355 1.00 0.60 H new ATOM 0 HA GLN A 68 -12.777 4.567 5.142 1.00 0.62 H new ATOM 0 HB2 GLN A 68 -13.016 3.707 2.868 1.00 0.60 H new ATOM 0 HB3 GLN A 68 -11.550 2.758 3.015 1.00 0.60 H new ATOM 0 HG2 GLN A 68 -13.138 1.107 3.504 1.00 0.64 H new ATOM 0 HG3 GLN A 68 -12.813 1.690 5.125 1.00 0.64 H new ATOM 0 HE21 GLN A 68 -14.857 1.606 6.058 1.00 1.01 H new ATOM 0 HE22 GLN A 68 -16.284 2.404 5.389 1.00 1.01 H new ATOM 1069 N LEU A 69 -10.104 2.632 5.375 1.00 0.52 N ATOM 1070 CA LEU A 69 -9.330 1.788 6.331 1.00 0.51 C ATOM 1071 C LEU A 69 -8.243 2.640 6.989 1.00 0.53 C ATOM 1072 O LEU A 69 -7.745 3.579 6.402 1.00 0.52 O ATOM 1073 CB LEU A 69 -8.669 0.598 5.595 1.00 0.44 C ATOM 1074 CG LEU A 69 -8.920 0.670 4.078 1.00 0.40 C ATOM 1075 CD1 LEU A 69 -8.179 -0.467 3.369 1.00 0.35 C ATOM 1076 CD2 LEU A 69 -10.416 0.534 3.789 1.00 0.45 C ATOM 0 H LEU A 69 -9.710 2.688 4.436 1.00 0.52 H new ATOM 0 HA LEU A 69 -10.012 1.398 7.087 1.00 0.51 H new ATOM 0 HB2 LEU A 69 -7.596 0.598 5.789 1.00 0.44 H new ATOM 0 HB3 LEU A 69 -9.064 -0.339 5.987 1.00 0.44 H new ATOM 0 HG LEU A 69 -8.558 1.631 3.713 1.00 0.40 H new ATOM 0 HD11 LEU A 69 -8.363 -0.408 2.296 1.00 0.35 H new ATOM 0 HD12 LEU A 69 -7.109 -0.379 3.559 1.00 0.35 H new ATOM 0 HD13 LEU A 69 -8.537 -1.425 3.746 1.00 0.35 H new ATOM 0 HD21 LEU A 69 -10.585 0.586 2.713 1.00 0.45 H new ATOM 0 HD22 LEU A 69 -10.774 -0.424 4.167 1.00 0.45 H new ATOM 0 HD23 LEU A 69 -10.957 1.343 4.281 1.00 0.45 H new ATOM 1088 N PRO A 70 -7.870 2.308 8.199 1.00 0.58 N ATOM 1089 CA PRO A 70 -6.808 3.044 8.940 1.00 0.62 C ATOM 1090 C PRO A 70 -5.423 2.725 8.373 1.00 0.58 C ATOM 1091 O PRO A 70 -5.290 1.915 7.476 1.00 0.53 O ATOM 1092 CB PRO A 70 -6.936 2.526 10.375 1.00 0.69 C ATOM 1093 CG PRO A 70 -7.550 1.170 10.250 1.00 0.67 C ATOM 1094 CD PRO A 70 -8.421 1.196 8.992 1.00 0.60 C ATOM 0 HA PRO A 70 -6.921 4.126 8.868 1.00 0.62 H new ATOM 0 HB2 PRO A 70 -5.963 2.474 10.863 1.00 0.69 H new ATOM 0 HB3 PRO A 70 -7.560 3.186 10.978 1.00 0.69 H new ATOM 0 HG2 PRO A 70 -6.780 0.402 10.172 1.00 0.67 H new ATOM 0 HG3 PRO A 70 -8.148 0.933 11.130 1.00 0.67 H new ATOM 0 HD2 PRO A 70 -8.365 0.253 8.449 1.00 0.60 H new ATOM 0 HD3 PRO A 70 -9.470 1.362 9.236 1.00 0.60 H new ATOM 1102 N VAL A 71 -4.392 3.342 8.881 1.00 0.63 N ATOM 1103 CA VAL A 71 -3.032 3.052 8.355 1.00 0.62 C ATOM 1104 C VAL A 71 -2.473 1.820 9.070 1.00 0.67 C ATOM 1105 O VAL A 71 -2.584 1.688 10.274 1.00 0.75 O ATOM 1106 CB VAL A 71 -2.117 4.260 8.592 1.00 0.67 C ATOM 1107 CG1 VAL A 71 -2.841 5.545 8.180 1.00 0.67 C ATOM 1108 CG2 VAL A 71 -1.732 4.344 10.074 1.00 0.77 C ATOM 0 H VAL A 71 -4.433 4.030 9.633 1.00 0.63 H new ATOM 0 HA VAL A 71 -3.084 2.857 7.284 1.00 0.62 H new ATOM 0 HB VAL A 71 -1.214 4.143 7.993 1.00 0.67 H new ATOM 0 HG11 VAL A 71 -2.188 6.401 8.350 1.00 0.67 H new ATOM 0 HG12 VAL A 71 -3.103 5.492 7.123 1.00 0.67 H new ATOM 0 HG13 VAL A 71 -3.748 5.658 8.773 1.00 0.67 H new ATOM 0 HG21 VAL A 71 -1.082 5.205 10.233 1.00 0.77 H new ATOM 0 HG22 VAL A 71 -2.633 4.453 10.678 1.00 0.77 H new ATOM 0 HG23 VAL A 71 -1.207 3.434 10.366 1.00 0.77 H new ATOM 1118 N THR A 72 -1.878 0.914 8.341 1.00 0.67 N ATOM 1119 CA THR A 72 -1.317 -0.308 8.986 1.00 0.74 C ATOM 1120 C THR A 72 -0.125 0.095 9.858 1.00 0.88 C ATOM 1121 O THR A 72 0.723 0.864 9.446 1.00 0.97 O ATOM 1122 CB THR A 72 -0.861 -1.301 7.911 1.00 0.79 C ATOM 1123 OG1 THR A 72 -1.800 -1.310 6.844 1.00 0.74 O ATOM 1124 CG2 THR A 72 -0.761 -2.706 8.512 1.00 0.84 C ATOM 0 H THR A 72 -1.756 0.967 7.330 1.00 0.67 H new ATOM 0 HA THR A 72 -2.081 -0.783 9.602 1.00 0.74 H new ATOM 0 HB THR A 72 0.117 -0.999 7.535 1.00 0.79 H new ATOM 0 HG1 THR A 72 -1.678 -2.121 6.308 1.00 0.74 H new ATOM 0 HG21 THR A 72 -0.437 -3.408 7.744 1.00 0.84 H new ATOM 0 HG22 THR A 72 -0.039 -2.702 9.328 1.00 0.84 H new ATOM 0 HG23 THR A 72 -1.736 -3.009 8.892 1.00 0.84 H new ATOM 1132 N ALA A 73 -0.059 -0.411 11.060 1.00 0.96 N ATOM 1133 CA ALA A 73 1.073 -0.053 11.964 1.00 1.13 C ATOM 1134 C ALA A 73 2.325 -0.828 11.544 1.00 1.25 C ATOM 1135 O ALA A 73 3.431 -0.480 11.908 1.00 1.48 O ATOM 1136 CB ALA A 73 0.708 -0.411 13.408 1.00 1.25 C ATOM 0 H ALA A 73 -0.741 -1.058 11.456 1.00 0.96 H new ATOM 0 HA ALA A 73 1.269 1.017 11.896 1.00 1.13 H new ATOM 0 HB1 ALA A 73 1.535 -0.149 14.068 1.00 1.25 H new ATOM 0 HB2 ALA A 73 -0.183 0.142 13.706 1.00 1.25 H new ATOM 0 HB3 ALA A 73 0.512 -1.481 13.479 1.00 1.25 H new ATOM 1142 N ARG A 74 2.157 -1.869 10.771 1.00 1.25 N ATOM 1143 CA ARG A 74 3.332 -2.665 10.314 1.00 1.45 C ATOM 1144 C ARG A 74 3.858 -2.084 8.998 1.00 1.59 C ATOM 1145 O ARG A 74 5.066 -2.051 8.828 1.00 2.05 O ATOM 1146 CB ARG A 74 2.913 -4.122 10.099 1.00 1.65 C ATOM 1147 CG ARG A 74 2.794 -4.830 11.452 1.00 1.85 C ATOM 1148 CD ARG A 74 2.151 -6.205 11.255 1.00 2.29 C ATOM 1149 NE ARG A 74 2.278 -6.998 12.513 1.00 2.70 N ATOM 1150 CZ ARG A 74 1.566 -8.082 12.687 1.00 3.23 C ATOM 1151 NH1 ARG A 74 0.717 -8.467 11.773 1.00 3.57 N ATOM 1152 NH2 ARG A 74 1.703 -8.778 13.782 1.00 3.69 N ATOM 1153 OXT ARG A 74 3.043 -1.681 8.182 1.00 1.93 O ATOM 0 H ARG A 74 1.253 -2.202 10.436 1.00 1.25 H new ATOM 0 HA ARG A 74 4.116 -2.623 11.070 1.00 1.45 H new ATOM 0 HB2 ARG A 74 1.960 -4.162 9.572 1.00 1.65 H new ATOM 0 HB3 ARG A 74 3.645 -4.633 9.474 1.00 1.65 H new ATOM 0 HG2 ARG A 74 3.779 -4.939 11.905 1.00 1.85 H new ATOM 0 HG3 ARG A 74 2.193 -4.231 12.136 1.00 1.85 H new ATOM 0 HD2 ARG A 74 1.100 -6.092 10.988 1.00 2.29 H new ATOM 0 HD3 ARG A 74 2.635 -6.730 10.431 1.00 2.29 H new ATOM 0 HE ARG A 74 2.924 -6.693 13.241 1.00 2.70 H new ATOM 0 HH11 ARG A 74 0.606 -7.922 10.918 1.00 3.57 H new ATOM 0 HH12 ARG A 74 0.165 -9.313 11.914 1.00 3.57 H new ATOM 0 HH21 ARG A 74 2.363 -8.477 14.499 1.00 3.69 H new ATOM 0 HH22 ARG A 74 1.150 -9.624 13.921 1.00 3.69 H new TER 1167 ARG A 74 CONECT 169 559 CONECT 179 821 CONECT 559 169 CONECT 821 179 END