USER MOD reduce.3.24.130724 H: found=0, std=0, add=726, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 724 hydrogens (0 hets) HEADER NUCLEOTIDYLTRANSFERASE (DNA-BINDING) 25-APR-96 1BNO TITLE NMR SOLUTION STRUCTURE OF THE N-TERMINAL DOMAIN OF DNA TITLE 2 POLYMERASE BETA, MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: DNA POLYMERASE BETA; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: N-TERMINAL DOMAIN, RESIDUES 1 - 87; COMPND 5 EC: 2.7.7.7; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS; SOURCE 3 ORGANISM_COMMON: NORWAY RAT; SOURCE 4 ORGANISM_TAXID: 10116; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: BACTERIAL; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PRSET-8K KEYWDS N-TERMINAL DOMAIN, DNA POLYMERASE BETA, SINGLE-STRANDED DNA- KEYWDS 2 BINDING, NUCLEOTIDYLTRANSFERASE, NUCLEOTIDYLTRANSFERASE KEYWDS 3 (DNA-BINDING) EXPDTA SOLUTION NMR AUTHOR D.-J.LIU,R.PRASAD,S.H.WILSON,E.F.DEROSE,G.P.MULLEN REVDAT 3 24-FEB-09 1BNO 1 VERSN REVDAT 2 01-APR-03 1BNO 1 JRNL REVDAT 1 07-DEC-96 1BNO 0 JRNL AUTH D.LIU,R.PRASAD,S.H.WILSON,E.F.DEROSE,G.P.MULLEN JRNL TITL THREE-DIMENSIONAL SOLUTION STRUCTURE OF THE JRNL TITL 2 N-TERMINAL DOMAIN OF DNA POLYMERASE BETA AND JRNL TITL 3 MAPPING OF THE SSDNA INTERACTION INTERFACE. JRNL REF BIOCHEMISTRY V. 35 6188 1996 JRNL REFN ISSN 0006-2960 JRNL PMID 8639559 JRNL DOI 10.1021/BI952656O REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH D.LIU,E.F.DEROSE,R.PRASAD,S.H.WILSON,G.P.MULLEN REMARK 1 TITL ASSIGNMENTS OF 1H, 15N, AND 13C RESONANCES FOR THE REMARK 1 TITL 2 BACKBONE AND SIDE CHAINS OF THE N-TERMINAL DOMAIN REMARK 1 TITL 3 OF DNA POLYMERASE BETA. DETERMINATION OF THE REMARK 1 TITL 4 SECONDARY STRUCTURE AND TERTIARY CONTACTS REMARK 1 REF BIOCHEMISTRY V. 33 9537 1994 REMARK 1 REFN ISSN 0006-2960 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: NULL REMARK 4 REMARK 4 1BNO 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) : 300 REMARK 210 PH : 6.7 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 : 500 MHZ REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR 3.1 REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 55 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : MINIMIZED AVERAGE REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 SER A 2 85.80 60.04 REMARK 500 ARG A 4 -60.44 -139.00 REMARK 500 LYS A 5 91.13 -174.12 REMARK 500 THR A 10 -177.86 52.04 REMARK 500 LEU A 11 -71.09 -90.23 REMARK 500 ASN A 12 -74.25 -150.56 REMARK 500 LYS A 27 -78.08 -150.10 REMARK 500 SER A 30 -86.62 -90.12 REMARK 500 HIS A 51 170.52 75.78 REMARK 500 LYS A 52 121.97 62.83 REMARK 500 THR A 67 -45.73 -156.48 REMARK 500 LYS A 68 -47.47 -140.97 REMARK 500 LYS A 81 34.75 -98.86 REMARK 500 LEU A 85 102.80 59.74 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1BNP RELATED DB: PDB DBREF 1BNO A 2 87 UNP P06766 DPOB_RAT 1 86 SEQRES 1 A 87 MET SER LYS ARG LYS ALA PRO GLN GLU THR LEU ASN GLY SEQRES 2 A 87 GLY ILE THR ASP MET LEU VAL GLU LEU ALA ASN PHE GLU SEQRES 3 A 87 LYS ASN VAL SER GLN ALA ILE HIS LYS TYR ASN ALA TYR SEQRES 4 A 87 ARG LYS ALA ALA SER VAL ILE ALA LYS TYR PRO HIS LYS SEQRES 5 A 87 ILE LYS SER GLY ALA GLU ALA LYS LYS LEU PRO GLY VAL SEQRES 6 A 87 GLY THR LYS ILE ALA GLU LYS ILE ASP GLU PHE LEU ALA SEQRES 7 A 87 THR GLY LYS LEU ARG LYS LEU GLU LYS HELIX 1 1 ILE A 15 GLU A 26 1 12 HELIX 2 2 TYR A 36 ALA A 47 1 12 HELIX 3 3 GLY A 56 LYS A 61 1 6 HELIX 4 4 ILE A 69 ALA A 78 1 10 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 35 LYS NZ :NH3+ -167:sc= 0 (180deg=0) USER MOD Set 1.2: A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.377 K(o=-0.38,f=-1.2) USER MOD Single : A 10 THR OG1 : rot -14:sc= 0.616 USER MOD Single : A 12 ASN : amide:sc= -0.103 X(o=-0.1,f=-0.47) USER MOD Single : A 16 THR OG1 : rot -157:sc= -1.6! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.258 K(o=-0.26,f=-2.3!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= -0.0776 USER MOD Single : A 31 GLN : amide:sc= -0.2 X(o=-0.2,f=-0.012) USER MOD Single : A 34 HIS : no HD1:sc= -2.65 K(o=-2.6,f=-3.7!) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 39 TYR OH : rot 0:sc= -1.09 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= -0.906 USER MOD Single : A 51 HIS : no HE2:sc= -3.45 K(o=-3.4,f=-8.8!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= -0.0315 (180deg=-0.0315) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= -0.56 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 THR OG1 : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 LYS NZ :NH3+ 164:sc= -0.0653 (180deg=-0.539) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 87.068 -4.814 -8.570 1.00 0.00 N ATOM 2 CA MET A 1 87.155 -5.814 -7.469 1.00 0.00 C ATOM 3 C MET A 1 88.415 -5.553 -6.641 1.00 0.00 C ATOM 4 O MET A 1 89.512 -5.507 -7.163 1.00 0.00 O ATOM 5 CB MET A 1 87.218 -7.223 -8.064 1.00 0.00 C ATOM 6 CG MET A 1 86.566 -8.215 -7.099 1.00 0.00 C ATOM 7 SD MET A 1 87.727 -8.616 -5.770 1.00 0.00 S ATOM 8 CE MET A 1 86.519 -8.683 -4.425 1.00 0.00 C ATOM 0 H1 MET A 1 86.212 -4.991 -9.133 1.00 0.00 H new ATOM 0 H2 MET A 1 87.025 -3.856 -8.167 1.00 0.00 H new ATOM 0 H3 MET A 1 87.906 -4.896 -9.180 1.00 0.00 H new ATOM 0 HA MET A 1 86.276 -5.728 -6.830 1.00 0.00 H new ATOM 0 HB2 MET A 1 86.706 -7.246 -9.026 1.00 0.00 H new ATOM 0 HB3 MET A 1 88.255 -7.506 -8.247 1.00 0.00 H new ATOM 0 HG2 MET A 1 85.654 -7.788 -6.683 1.00 0.00 H new ATOM 0 HG3 MET A 1 86.279 -9.122 -7.632 1.00 0.00 H new ATOM 0 HE1 MET A 1 87.028 -8.921 -3.491 1.00 0.00 H new ATOM 0 HE2 MET A 1 86.024 -7.716 -4.332 1.00 0.00 H new ATOM 0 HE3 MET A 1 85.777 -9.452 -4.640 1.00 0.00 H new ATOM 20 N SER A 2 88.262 -5.383 -5.350 1.00 0.00 N ATOM 21 CA SER A 2 89.445 -5.123 -4.472 1.00 0.00 C ATOM 22 C SER A 2 90.149 -3.839 -4.921 1.00 0.00 C ATOM 23 O SER A 2 91.090 -3.876 -5.692 1.00 0.00 O ATOM 24 CB SER A 2 90.421 -6.298 -4.561 1.00 0.00 C ATOM 25 OG SER A 2 91.377 -6.194 -3.514 1.00 0.00 O ATOM 0 H SER A 2 87.365 -5.413 -4.865 1.00 0.00 H new ATOM 0 HA SER A 2 89.108 -5.009 -3.442 1.00 0.00 H new ATOM 0 HB2 SER A 2 89.881 -7.241 -4.483 1.00 0.00 H new ATOM 0 HB3 SER A 2 90.923 -6.297 -5.529 1.00 0.00 H new ATOM 0 HG SER A 2 92.003 -6.946 -3.567 1.00 0.00 H new ATOM 31 N LYS A 3 89.699 -2.707 -4.441 1.00 0.00 N ATOM 32 CA LYS A 3 90.335 -1.416 -4.834 1.00 0.00 C ATOM 33 C LYS A 3 91.517 -1.127 -3.906 1.00 0.00 C ATOM 34 O LYS A 3 92.650 -1.041 -4.341 1.00 0.00 O ATOM 35 CB LYS A 3 89.309 -0.286 -4.719 1.00 0.00 C ATOM 36 CG LYS A 3 88.162 -0.537 -5.700 1.00 0.00 C ATOM 37 CD LYS A 3 88.635 -0.242 -7.125 1.00 0.00 C ATOM 38 CE LYS A 3 87.508 -0.553 -8.112 1.00 0.00 C ATOM 39 NZ LYS A 3 86.702 0.677 -8.348 1.00 0.00 N ATOM 0 H LYS A 3 88.916 -2.623 -3.792 1.00 0.00 H new ATOM 0 HA LYS A 3 90.688 -1.483 -5.863 1.00 0.00 H new ATOM 0 HB2 LYS A 3 88.925 -0.231 -3.700 1.00 0.00 H new ATOM 0 HB3 LYS A 3 89.782 0.672 -4.933 1.00 0.00 H new ATOM 0 HG2 LYS A 3 87.824 -1.571 -5.624 1.00 0.00 H new ATOM 0 HG3 LYS A 3 87.310 0.096 -5.450 1.00 0.00 H new ATOM 0 HD2 LYS A 3 88.931 0.803 -7.212 1.00 0.00 H new ATOM 0 HD3 LYS A 3 89.514 -0.843 -7.359 1.00 0.00 H new ATOM 0 HE2 LYS A 3 87.923 -0.915 -9.053 1.00 0.00 H new ATOM 0 HE3 LYS A 3 86.873 -1.347 -7.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 85.936 0.466 -9.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 86.295 1.003 -7.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 87.312 1.422 -8.742 1.00 0.00 H new ATOM 53 N ARG A 4 91.259 -0.977 -2.632 1.00 0.00 N ATOM 54 CA ARG A 4 92.361 -0.693 -1.667 1.00 0.00 C ATOM 55 C ARG A 4 92.139 -1.502 -0.387 1.00 0.00 C ATOM 56 O ARG A 4 92.959 -2.317 -0.009 1.00 0.00 O ATOM 57 CB ARG A 4 92.374 0.800 -1.332 1.00 0.00 C ATOM 58 CG ARG A 4 93.816 1.260 -1.100 1.00 0.00 C ATOM 59 CD ARG A 4 94.396 1.822 -2.402 1.00 0.00 C ATOM 60 NE ARG A 4 95.794 1.304 -2.604 1.00 0.00 N ATOM 61 CZ ARG A 4 96.728 1.418 -1.682 1.00 0.00 C ATOM 62 NH1 ARG A 4 96.554 2.165 -0.619 1.00 0.00 N ATOM 63 NH2 ARG A 4 97.875 0.823 -1.862 1.00 0.00 N ATOM 0 H ARG A 4 90.329 -1.039 -2.218 1.00 0.00 H new ATOM 0 HA ARG A 4 93.316 -0.973 -2.113 1.00 0.00 H new ATOM 0 HB2 ARG A 4 91.926 1.370 -2.146 1.00 0.00 H new ATOM 0 HB3 ARG A 4 91.773 0.989 -0.442 1.00 0.00 H new ATOM 0 HG2 ARG A 4 93.844 2.021 -0.320 1.00 0.00 H new ATOM 0 HG3 ARG A 4 94.423 0.424 -0.752 1.00 0.00 H new ATOM 0 HD2 ARG A 4 93.767 1.535 -3.245 1.00 0.00 H new ATOM 0 HD3 ARG A 4 94.404 2.911 -2.367 1.00 0.00 H new ATOM 0 HE ARG A 4 96.027 0.848 -3.486 1.00 0.00 H new ATOM 0 HH11 ARG A 4 95.680 2.675 -0.491 1.00 0.00 H new ATOM 0 HH12 ARG A 4 97.293 2.237 0.081 1.00 0.00 H new ATOM 0 HH21 ARG A 4 98.040 0.278 -2.708 1.00 0.00 H new ATOM 0 HH22 ARG A 4 98.607 0.903 -1.156 1.00 0.00 H new ATOM 77 N LYS A 5 91.035 -1.279 0.281 1.00 0.00 N ATOM 78 CA LYS A 5 90.750 -2.030 1.538 1.00 0.00 C ATOM 79 C LYS A 5 89.343 -1.686 2.030 1.00 0.00 C ATOM 80 O LYS A 5 89.150 -0.743 2.775 1.00 0.00 O ATOM 81 CB LYS A 5 91.773 -1.641 2.608 1.00 0.00 C ATOM 82 CG LYS A 5 91.959 -2.804 3.584 1.00 0.00 C ATOM 83 CD LYS A 5 90.980 -2.654 4.750 1.00 0.00 C ATOM 84 CE LYS A 5 91.610 -3.221 6.023 1.00 0.00 C ATOM 85 NZ LYS A 5 90.732 -2.919 7.189 1.00 0.00 N ATOM 0 H LYS A 5 90.318 -0.607 0.008 1.00 0.00 H new ATOM 0 HA LYS A 5 90.816 -3.101 1.344 1.00 0.00 H new ATOM 0 HB2 LYS A 5 92.725 -1.389 2.141 1.00 0.00 H new ATOM 0 HB3 LYS A 5 91.435 -0.754 3.143 1.00 0.00 H new ATOM 0 HG2 LYS A 5 91.790 -3.752 3.073 1.00 0.00 H new ATOM 0 HG3 LYS A 5 92.984 -2.820 3.955 1.00 0.00 H new ATOM 0 HD2 LYS A 5 90.728 -1.603 4.894 1.00 0.00 H new ATOM 0 HD3 LYS A 5 90.050 -3.178 4.528 1.00 0.00 H new ATOM 0 HE2 LYS A 5 91.746 -4.298 5.926 1.00 0.00 H new ATOM 0 HE3 LYS A 5 92.598 -2.788 6.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 91.160 -3.304 8.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 90.624 -1.889 7.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 89.798 -3.353 7.042 1.00 0.00 H new ATOM 99 N ALA A 6 88.360 -2.445 1.617 1.00 0.00 N ATOM 100 CA ALA A 6 86.960 -2.171 2.055 1.00 0.00 C ATOM 101 C ALA A 6 86.675 -2.928 3.365 1.00 0.00 C ATOM 102 O ALA A 6 87.310 -3.928 3.636 1.00 0.00 O ATOM 103 CB ALA A 6 85.986 -2.642 0.973 1.00 0.00 C ATOM 0 H ALA A 6 88.468 -3.245 0.993 1.00 0.00 H new ATOM 0 HA ALA A 6 86.833 -1.101 2.218 1.00 0.00 H new ATOM 0 HB1 ALA A 6 84.963 -2.442 1.292 1.00 0.00 H new ATOM 0 HB2 ALA A 6 86.187 -2.108 0.045 1.00 0.00 H new ATOM 0 HB3 ALA A 6 86.113 -3.712 0.810 1.00 0.00 H new ATOM 109 N PRO A 7 85.729 -2.439 4.151 1.00 0.00 N ATOM 110 CA PRO A 7 85.380 -3.088 5.428 1.00 0.00 C ATOM 111 C PRO A 7 84.886 -4.516 5.175 1.00 0.00 C ATOM 112 O PRO A 7 84.704 -4.927 4.044 1.00 0.00 O ATOM 113 CB PRO A 7 84.258 -2.222 6.023 1.00 0.00 C ATOM 114 CG PRO A 7 83.983 -1.060 5.035 1.00 0.00 C ATOM 115 CD PRO A 7 84.940 -1.222 3.845 1.00 0.00 C ATOM 0 HA PRO A 7 86.233 -3.163 6.102 1.00 0.00 H new ATOM 0 HB2 PRO A 7 83.357 -2.816 6.175 1.00 0.00 H new ATOM 0 HB3 PRO A 7 84.552 -1.833 6.998 1.00 0.00 H new ATOM 0 HG2 PRO A 7 82.947 -1.082 4.698 1.00 0.00 H new ATOM 0 HG3 PRO A 7 84.139 -0.098 5.523 1.00 0.00 H new ATOM 0 HD2 PRO A 7 84.392 -1.332 2.909 1.00 0.00 H new ATOM 0 HD3 PRO A 7 85.585 -0.350 3.736 1.00 0.00 H new ATOM 123 N GLN A 8 84.670 -5.272 6.221 1.00 0.00 N ATOM 124 CA GLN A 8 84.188 -6.674 6.052 1.00 0.00 C ATOM 125 C GLN A 8 82.658 -6.688 6.030 1.00 0.00 C ATOM 126 O GLN A 8 82.047 -7.458 5.314 1.00 0.00 O ATOM 127 CB GLN A 8 84.689 -7.530 7.218 1.00 0.00 C ATOM 128 CG GLN A 8 86.079 -8.078 6.889 1.00 0.00 C ATOM 129 CD GLN A 8 87.105 -6.945 6.959 1.00 0.00 C ATOM 130 OE1 GLN A 8 87.065 -6.128 7.857 1.00 0.00 O ATOM 131 NE2 GLN A 8 88.029 -6.860 6.041 1.00 0.00 N ATOM 0 H GLN A 8 84.807 -4.977 7.188 1.00 0.00 H new ATOM 0 HA GLN A 8 84.569 -7.079 5.114 1.00 0.00 H new ATOM 0 HB2 GLN A 8 84.728 -6.934 8.130 1.00 0.00 H new ATOM 0 HB3 GLN A 8 83.997 -8.352 7.403 1.00 0.00 H new ATOM 0 HG2 GLN A 8 86.346 -8.868 7.591 1.00 0.00 H new ATOM 0 HG3 GLN A 8 86.080 -8.523 5.894 1.00 0.00 H new ATOM 0 HE21 GLN A 8 88.063 -7.546 5.287 1.00 0.00 H new ATOM 0 HE22 GLN A 8 88.717 -6.108 6.078 1.00 0.00 H new ATOM 140 N GLU A 9 82.038 -5.840 6.812 1.00 0.00 N ATOM 141 CA GLU A 9 80.547 -5.795 6.844 1.00 0.00 C ATOM 142 C GLU A 9 80.076 -4.355 6.616 1.00 0.00 C ATOM 143 O GLU A 9 79.149 -3.890 7.248 1.00 0.00 O ATOM 144 CB GLU A 9 80.053 -6.286 8.208 1.00 0.00 C ATOM 145 CG GLU A 9 80.580 -7.700 8.463 1.00 0.00 C ATOM 146 CD GLU A 9 79.544 -8.724 7.994 1.00 0.00 C ATOM 147 OE1 GLU A 9 78.621 -8.990 8.746 1.00 0.00 O ATOM 148 OE2 GLU A 9 79.692 -9.224 6.892 1.00 0.00 O ATOM 0 H GLU A 9 82.503 -5.176 7.431 1.00 0.00 H new ATOM 0 HA GLU A 9 80.145 -6.436 6.060 1.00 0.00 H new ATOM 0 HB2 GLU A 9 80.394 -5.612 8.994 1.00 0.00 H new ATOM 0 HB3 GLU A 9 78.963 -6.282 8.235 1.00 0.00 H new ATOM 0 HG2 GLU A 9 81.521 -7.850 7.933 1.00 0.00 H new ATOM 0 HG3 GLU A 9 80.787 -7.836 9.524 1.00 0.00 H new ATOM 155 N THR A 10 80.717 -3.649 5.715 1.00 0.00 N ATOM 156 CA THR A 10 80.329 -2.227 5.422 1.00 0.00 C ATOM 157 C THR A 10 80.271 -1.414 6.721 1.00 0.00 C ATOM 158 O THR A 10 80.559 -1.918 7.791 1.00 0.00 O ATOM 159 CB THR A 10 78.959 -2.180 4.727 1.00 0.00 C ATOM 160 OG1 THR A 10 77.932 -2.452 5.670 1.00 0.00 O ATOM 161 CG2 THR A 10 78.907 -3.216 3.599 1.00 0.00 C ATOM 0 H THR A 10 81.501 -3.999 5.163 1.00 0.00 H new ATOM 0 HA THR A 10 81.081 -1.795 4.761 1.00 0.00 H new ATOM 0 HB THR A 10 78.810 -1.186 4.306 1.00 0.00 H new ATOM 0 HG1 THR A 10 78.327 -2.822 6.487 1.00 0.00 H new ATOM 0 HG21 THR A 10 77.933 -3.175 3.112 1.00 0.00 H new ATOM 0 HG22 THR A 10 79.687 -2.998 2.869 1.00 0.00 H new ATOM 0 HG23 THR A 10 79.065 -4.212 4.012 1.00 0.00 H new ATOM 169 N LEU A 11 79.903 -0.161 6.632 1.00 0.00 N ATOM 170 CA LEU A 11 79.827 0.690 7.855 1.00 0.00 C ATOM 171 C LEU A 11 78.421 0.594 8.457 1.00 0.00 C ATOM 172 O LEU A 11 78.227 -0.001 9.501 1.00 0.00 O ATOM 173 CB LEU A 11 80.139 2.145 7.488 1.00 0.00 C ATOM 174 CG LEU A 11 80.175 2.999 8.757 1.00 0.00 C ATOM 175 CD1 LEU A 11 81.487 2.751 9.503 1.00 0.00 C ATOM 176 CD2 LEU A 11 80.076 4.478 8.378 1.00 0.00 C ATOM 0 H LEU A 11 79.652 0.309 5.762 1.00 0.00 H new ATOM 0 HA LEU A 11 80.556 0.342 8.587 1.00 0.00 H new ATOM 0 HB2 LEU A 11 81.097 2.203 6.972 1.00 0.00 H new ATOM 0 HB3 LEU A 11 79.383 2.527 6.802 1.00 0.00 H new ATOM 0 HG LEU A 11 79.336 2.731 9.399 1.00 0.00 H new ATOM 0 HD11 LEU A 11 81.512 3.360 10.407 1.00 0.00 H new ATOM 0 HD12 LEU A 11 81.559 1.697 9.773 1.00 0.00 H new ATOM 0 HD13 LEU A 11 82.327 3.019 8.862 1.00 0.00 H new ATOM 0 HD21 LEU A 11 80.102 5.088 9.281 1.00 0.00 H new ATOM 0 HD22 LEU A 11 80.915 4.746 7.736 1.00 0.00 H new ATOM 0 HD23 LEU A 11 79.141 4.656 7.847 1.00 0.00 H new ATOM 188 N ASN A 12 77.441 1.173 7.807 1.00 0.00 N ATOM 189 CA ASN A 12 76.048 1.116 8.339 1.00 0.00 C ATOM 190 C ASN A 12 75.053 1.168 7.177 1.00 0.00 C ATOM 191 O ASN A 12 74.440 0.178 6.831 1.00 0.00 O ATOM 192 CB ASN A 12 75.809 2.306 9.271 1.00 0.00 C ATOM 193 CG ASN A 12 76.204 1.925 10.699 1.00 0.00 C ATOM 194 OD1 ASN A 12 75.777 0.909 11.209 1.00 0.00 O ATOM 195 ND2 ASN A 12 77.008 2.704 11.370 1.00 0.00 N ATOM 0 H ASN A 12 77.548 1.683 6.930 1.00 0.00 H new ATOM 0 HA ASN A 12 75.909 0.187 8.893 1.00 0.00 H new ATOM 0 HB2 ASN A 12 76.392 3.165 8.938 1.00 0.00 H new ATOM 0 HB3 ASN A 12 74.760 2.601 9.239 1.00 0.00 H new ATOM 0 HD21 ASN A 12 77.278 2.459 12.323 1.00 0.00 H new ATOM 0 HD22 ASN A 12 77.367 3.557 10.942 1.00 0.00 H new ATOM 202 N GLY A 13 74.883 2.326 6.583 1.00 0.00 N ATOM 203 CA GLY A 13 73.922 2.489 5.445 1.00 0.00 C ATOM 204 C GLY A 13 74.071 1.380 4.403 1.00 0.00 C ATOM 205 O GLY A 13 73.516 0.306 4.545 1.00 0.00 O ATOM 0 H GLY A 13 75.378 3.179 6.843 1.00 0.00 H new ATOM 0 HA2 GLY A 13 72.902 2.490 5.830 1.00 0.00 H new ATOM 0 HA3 GLY A 13 74.084 3.456 4.970 1.00 0.00 H new ATOM 209 N GLY A 14 74.762 1.654 3.328 1.00 0.00 N ATOM 210 CA GLY A 14 74.883 0.637 2.245 1.00 0.00 C ATOM 211 C GLY A 14 73.508 0.535 1.588 1.00 0.00 C ATOM 212 O GLY A 14 73.059 -0.525 1.196 1.00 0.00 O ATOM 0 H GLY A 14 75.246 2.535 3.154 1.00 0.00 H new ATOM 0 HA2 GLY A 14 75.639 0.933 1.518 1.00 0.00 H new ATOM 0 HA3 GLY A 14 75.191 -0.327 2.651 1.00 0.00 H new ATOM 216 N ILE A 15 72.834 1.652 1.498 1.00 0.78 N ATOM 217 CA ILE A 15 71.474 1.689 0.908 1.00 0.65 C ATOM 218 C ILE A 15 71.566 1.545 -0.600 1.00 0.52 C ATOM 219 O ILE A 15 71.040 0.622 -1.186 1.00 0.58 O ATOM 220 CB ILE A 15 70.836 3.045 1.201 1.00 0.57 C ATOM 221 CG1 ILE A 15 70.952 3.411 2.681 1.00 0.75 C ATOM 222 CG2 ILE A 15 69.367 2.993 0.831 1.00 0.58 C ATOM 223 CD1 ILE A 15 70.309 4.787 2.890 1.00 0.99 C ATOM 0 H ILE A 15 73.182 2.556 1.817 1.00 0.78 H new ATOM 0 HA ILE A 15 70.883 0.878 1.334 1.00 0.65 H new ATOM 0 HB ILE A 15 71.361 3.799 0.614 1.00 0.57 H new ATOM 0 HG12 ILE A 15 70.454 2.662 3.297 1.00 0.75 H new ATOM 0 HG13 ILE A 15 71.998 3.431 2.986 1.00 0.75 H new ATOM 0 HG21 ILE A 15 68.905 3.958 1.038 1.00 0.58 H new ATOM 0 HG22 ILE A 15 69.267 2.763 -0.230 1.00 0.58 H new ATOM 0 HG23 ILE A 15 68.871 2.220 1.418 1.00 0.58 H new ATOM 0 HD11 ILE A 15 70.382 5.067 3.941 1.00 0.99 H new ATOM 0 HD12 ILE A 15 70.828 5.527 2.281 1.00 0.99 H new ATOM 0 HD13 ILE A 15 69.260 4.747 2.597 1.00 0.99 H new ATOM 235 N THR A 16 72.216 2.483 -1.227 1.00 0.44 N ATOM 236 CA THR A 16 72.345 2.463 -2.707 1.00 0.42 C ATOM 237 C THR A 16 73.055 1.181 -3.171 1.00 0.44 C ATOM 238 O THR A 16 72.984 0.818 -4.329 1.00 0.47 O ATOM 239 CB THR A 16 73.147 3.687 -3.178 1.00 0.49 C ATOM 240 OG1 THR A 16 73.561 3.496 -4.524 1.00 0.58 O ATOM 241 CG2 THR A 16 74.377 3.885 -2.288 1.00 0.57 C ATOM 0 H THR A 16 72.669 3.274 -0.769 1.00 0.44 H new ATOM 0 HA THR A 16 71.345 2.490 -3.140 1.00 0.42 H new ATOM 0 HB THR A 16 72.514 4.572 -3.112 1.00 0.49 H new ATOM 0 HG1 THR A 16 74.343 4.057 -4.709 1.00 0.58 H new ATOM 0 HG21 THR A 16 74.938 4.755 -2.631 1.00 0.57 H new ATOM 0 HG22 THR A 16 74.059 4.041 -1.257 1.00 0.57 H new ATOM 0 HG23 THR A 16 75.011 3.000 -2.342 1.00 0.57 H new ATOM 249 N ASP A 17 73.750 0.503 -2.288 1.00 0.50 N ATOM 250 CA ASP A 17 74.470 -0.743 -2.691 1.00 0.57 C ATOM 251 C ASP A 17 73.470 -1.885 -2.900 1.00 0.53 C ATOM 252 O ASP A 17 73.493 -2.559 -3.913 1.00 0.58 O ATOM 253 CB ASP A 17 75.462 -1.133 -1.594 1.00 0.69 C ATOM 254 CG ASP A 17 76.809 -0.456 -1.859 1.00 1.29 C ATOM 255 OD1 ASP A 17 76.801 0.694 -2.266 1.00 1.98 O ATOM 256 OD2 ASP A 17 77.824 -1.100 -1.649 1.00 1.90 O ATOM 0 H ASP A 17 73.848 0.760 -1.306 1.00 0.50 H new ATOM 0 HA ASP A 17 75.003 -0.560 -3.624 1.00 0.57 H new ATOM 0 HB2 ASP A 17 75.078 -0.834 -0.619 1.00 0.69 H new ATOM 0 HB3 ASP A 17 75.586 -2.216 -1.569 1.00 0.69 H new ATOM 261 N MET A 18 72.601 -2.112 -1.947 1.00 0.54 N ATOM 262 CA MET A 18 71.605 -3.219 -2.081 1.00 0.56 C ATOM 263 C MET A 18 70.452 -2.798 -3.002 1.00 0.50 C ATOM 264 O MET A 18 69.738 -3.635 -3.529 1.00 0.53 O ATOM 265 CB MET A 18 71.050 -3.571 -0.699 1.00 0.65 C ATOM 266 CG MET A 18 72.107 -4.346 0.093 1.00 1.15 C ATOM 267 SD MET A 18 71.300 -5.565 1.162 1.00 1.71 S ATOM 268 CE MET A 18 72.599 -6.823 1.093 1.00 1.98 C ATOM 0 H MET A 18 72.538 -1.578 -1.081 1.00 0.54 H new ATOM 0 HA MET A 18 72.101 -4.087 -2.515 1.00 0.56 H new ATOM 0 HB2 MET A 18 70.773 -2.662 -0.164 1.00 0.65 H new ATOM 0 HB3 MET A 18 70.145 -4.170 -0.800 1.00 0.65 H new ATOM 0 HG2 MET A 18 72.793 -4.846 -0.591 1.00 1.15 H new ATOM 0 HG3 MET A 18 72.701 -3.658 0.694 1.00 1.15 H new ATOM 0 HE1 MET A 18 72.305 -7.683 1.695 1.00 1.98 H new ATOM 0 HE2 MET A 18 72.747 -7.137 0.060 1.00 1.98 H new ATOM 0 HE3 MET A 18 73.529 -6.408 1.482 1.00 1.98 H new ATOM 278 N LEU A 19 70.272 -1.516 -3.220 1.00 0.45 N ATOM 279 CA LEU A 19 69.177 -1.060 -4.120 1.00 0.44 C ATOM 280 C LEU A 19 69.648 -1.290 -5.549 1.00 0.42 C ATOM 281 O LEU A 19 68.932 -1.800 -6.394 1.00 0.45 O ATOM 282 CB LEU A 19 68.900 0.432 -3.887 1.00 0.46 C ATOM 283 CG LEU A 19 67.388 0.669 -3.849 1.00 0.53 C ATOM 284 CD1 LEU A 19 67.102 2.080 -3.336 1.00 1.41 C ATOM 285 CD2 LEU A 19 66.811 0.512 -5.259 1.00 1.26 C ATOM 0 H LEU A 19 70.837 -0.771 -2.812 1.00 0.45 H new ATOM 0 HA LEU A 19 68.255 -1.608 -3.925 1.00 0.44 H new ATOM 0 HB2 LEU A 19 69.353 0.755 -2.950 1.00 0.46 H new ATOM 0 HB3 LEU A 19 69.352 1.026 -4.682 1.00 0.46 H new ATOM 0 HG LEU A 19 66.925 -0.059 -3.183 1.00 0.53 H new ATOM 0 HD11 LEU A 19 66.025 2.246 -3.310 1.00 1.41 H new ATOM 0 HD12 LEU A 19 67.511 2.192 -2.332 1.00 1.41 H new ATOM 0 HD13 LEU A 19 67.566 2.810 -4.000 1.00 1.41 H new ATOM 0 HD21 LEU A 19 65.734 0.681 -5.232 1.00 1.26 H new ATOM 0 HD22 LEU A 19 67.276 1.239 -5.925 1.00 1.26 H new ATOM 0 HD23 LEU A 19 67.012 -0.495 -5.624 1.00 1.26 H new ATOM 297 N VAL A 20 70.876 -0.940 -5.799 1.00 0.41 N ATOM 298 CA VAL A 20 71.469 -1.145 -7.141 1.00 0.45 C ATOM 299 C VAL A 20 71.686 -2.650 -7.364 1.00 0.47 C ATOM 300 O VAL A 20 71.788 -3.102 -8.487 1.00 0.52 O ATOM 301 CB VAL A 20 72.804 -0.395 -7.202 1.00 0.49 C ATOM 302 CG1 VAL A 20 73.476 -0.630 -8.551 1.00 0.58 C ATOM 303 CG2 VAL A 20 72.548 1.103 -7.022 1.00 0.50 C ATOM 0 H VAL A 20 71.502 -0.513 -5.116 1.00 0.41 H new ATOM 0 HA VAL A 20 70.808 -0.765 -7.920 1.00 0.45 H new ATOM 0 HB VAL A 20 73.456 -0.761 -6.409 1.00 0.49 H new ATOM 0 HG11 VAL A 20 74.424 -0.093 -8.584 1.00 0.58 H new ATOM 0 HG12 VAL A 20 73.658 -1.696 -8.686 1.00 0.58 H new ATOM 0 HG13 VAL A 20 72.827 -0.269 -9.349 1.00 0.58 H new ATOM 0 HG21 VAL A 20 73.495 1.642 -7.065 1.00 0.50 H new ATOM 0 HG22 VAL A 20 71.892 1.458 -7.817 1.00 0.50 H new ATOM 0 HG23 VAL A 20 72.074 1.278 -6.056 1.00 0.50 H new ATOM 313 N GLU A 21 71.751 -3.428 -6.304 1.00 0.50 N ATOM 314 CA GLU A 21 71.949 -4.898 -6.459 1.00 0.55 C ATOM 315 C GLU A 21 70.715 -5.494 -7.136 1.00 0.53 C ATOM 316 O GLU A 21 70.821 -6.291 -8.057 1.00 0.56 O ATOM 317 CB GLU A 21 72.136 -5.538 -5.081 1.00 0.64 C ATOM 318 CG GLU A 21 73.088 -6.730 -5.197 1.00 1.06 C ATOM 319 CD GLU A 21 73.049 -7.542 -3.901 1.00 1.59 C ATOM 320 OE1 GLU A 21 72.980 -6.934 -2.846 1.00 2.29 O ATOM 321 OE2 GLU A 21 73.089 -8.758 -3.986 1.00 2.17 O ATOM 0 H GLU A 21 71.675 -3.102 -5.340 1.00 0.50 H new ATOM 0 HA GLU A 21 72.834 -5.090 -7.066 1.00 0.55 H new ATOM 0 HB2 GLU A 21 72.537 -4.806 -4.380 1.00 0.64 H new ATOM 0 HB3 GLU A 21 71.174 -5.864 -4.686 1.00 0.64 H new ATOM 0 HG2 GLU A 21 72.801 -7.358 -6.041 1.00 1.06 H new ATOM 0 HG3 GLU A 21 74.103 -6.381 -5.390 1.00 1.06 H new ATOM 328 N LEU A 22 69.537 -5.107 -6.698 1.00 0.58 N ATOM 329 CA LEU A 22 68.298 -5.645 -7.333 1.00 0.64 C ATOM 330 C LEU A 22 68.274 -5.214 -8.799 1.00 0.57 C ATOM 331 O LEU A 22 67.850 -5.950 -9.666 1.00 0.60 O ATOM 332 CB LEU A 22 67.053 -5.110 -6.625 1.00 0.87 C ATOM 333 CG LEU A 22 65.876 -6.057 -6.888 1.00 0.82 C ATOM 334 CD1 LEU A 22 64.727 -5.719 -5.941 1.00 1.32 C ATOM 335 CD2 LEU A 22 65.394 -5.898 -8.332 1.00 1.46 C ATOM 0 H LEU A 22 69.385 -4.448 -5.935 1.00 0.58 H new ATOM 0 HA LEU A 22 68.298 -6.732 -7.255 1.00 0.64 H new ATOM 0 HB2 LEU A 22 67.237 -5.028 -5.554 1.00 0.87 H new ATOM 0 HB3 LEU A 22 66.817 -4.109 -6.986 1.00 0.87 H new ATOM 0 HG LEU A 22 66.203 -7.084 -6.723 1.00 0.82 H new ATOM 0 HD11 LEU A 22 63.891 -6.393 -6.129 1.00 1.32 H new ATOM 0 HD12 LEU A 22 65.060 -5.833 -4.909 1.00 1.32 H new ATOM 0 HD13 LEU A 22 64.409 -4.690 -6.108 1.00 1.32 H new ATOM 0 HD21 LEU A 22 64.558 -6.573 -8.513 1.00 1.46 H new ATOM 0 HD22 LEU A 22 65.072 -4.870 -8.497 1.00 1.46 H new ATOM 0 HD23 LEU A 22 66.208 -6.138 -9.016 1.00 1.46 H new ATOM 347 N ALA A 23 68.745 -4.026 -9.080 1.00 0.56 N ATOM 348 CA ALA A 23 68.773 -3.547 -10.491 1.00 0.61 C ATOM 349 C ALA A 23 69.822 -4.352 -11.274 1.00 0.61 C ATOM 350 O ALA A 23 69.734 -4.497 -12.478 1.00 0.69 O ATOM 351 CB ALA A 23 69.132 -2.057 -10.515 1.00 0.73 C ATOM 0 H ALA A 23 69.111 -3.368 -8.392 1.00 0.56 H new ATOM 0 HA ALA A 23 67.794 -3.685 -10.950 1.00 0.61 H new ATOM 0 HB1 ALA A 23 69.153 -1.704 -11.546 1.00 0.73 H new ATOM 0 HB2 ALA A 23 68.386 -1.494 -9.954 1.00 0.73 H new ATOM 0 HB3 ALA A 23 70.113 -1.912 -10.062 1.00 0.73 H new ATOM 357 N ASN A 24 70.813 -4.876 -10.591 1.00 0.58 N ATOM 358 CA ASN A 24 71.873 -5.674 -11.274 1.00 0.67 C ATOM 359 C ASN A 24 71.431 -7.139 -11.434 1.00 0.69 C ATOM 360 O ASN A 24 72.131 -7.926 -12.040 1.00 0.82 O ATOM 361 CB ASN A 24 73.158 -5.621 -10.446 1.00 0.76 C ATOM 362 CG ASN A 24 74.369 -5.707 -11.377 1.00 1.23 C ATOM 363 OD1 ASN A 24 74.302 -5.295 -12.518 1.00 1.80 O ATOM 364 ND2 ASN A 24 75.480 -6.229 -10.936 1.00 1.82 N ATOM 0 H ASN A 24 70.931 -4.782 -9.582 1.00 0.58 H new ATOM 0 HA ASN A 24 72.047 -5.251 -12.263 1.00 0.67 H new ATOM 0 HB2 ASN A 24 73.194 -4.697 -9.870 1.00 0.76 H new ATOM 0 HB3 ASN A 24 73.177 -6.443 -9.731 1.00 0.76 H new ATOM 0 HD21 ASN A 24 76.293 -6.291 -11.549 1.00 1.82 H new ATOM 0 HD22 ASN A 24 75.536 -6.575 -9.978 1.00 1.82 H new ATOM 371 N PHE A 25 70.281 -7.512 -10.890 1.00 0.63 N ATOM 372 CA PHE A 25 69.771 -8.932 -11.002 1.00 0.73 C ATOM 373 C PHE A 25 70.027 -9.509 -12.409 1.00 0.87 C ATOM 374 O PHE A 25 70.470 -10.632 -12.555 1.00 1.13 O ATOM 375 CB PHE A 25 68.257 -8.932 -10.717 1.00 0.66 C ATOM 376 CG PHE A 25 67.969 -9.620 -9.405 1.00 0.79 C ATOM 377 CD1 PHE A 25 68.211 -10.990 -9.262 1.00 1.60 C ATOM 378 CD2 PHE A 25 67.448 -8.888 -8.338 1.00 1.37 C ATOM 379 CE1 PHE A 25 67.931 -11.624 -8.047 1.00 1.76 C ATOM 380 CE2 PHE A 25 67.166 -9.518 -7.124 1.00 1.49 C ATOM 381 CZ PHE A 25 67.408 -10.889 -6.976 1.00 1.22 C ATOM 0 H PHE A 25 69.669 -6.885 -10.368 1.00 0.63 H new ATOM 0 HA PHE A 25 70.300 -9.555 -10.281 1.00 0.73 H new ATOM 0 HB2 PHE A 25 67.886 -7.907 -10.687 1.00 0.66 H new ATOM 0 HB3 PHE A 25 67.728 -9.439 -11.524 1.00 0.66 H new ATOM 0 HD1 PHE A 25 68.613 -11.557 -10.088 1.00 1.60 H new ATOM 0 HD2 PHE A 25 67.262 -7.830 -8.451 1.00 1.37 H new ATOM 0 HE1 PHE A 25 68.118 -12.682 -7.935 1.00 1.76 H new ATOM 0 HE2 PHE A 25 66.762 -8.948 -6.300 1.00 1.49 H new ATOM 0 HZ PHE A 25 67.192 -11.379 -6.038 1.00 1.22 H new ATOM 391 N GLU A 26 69.766 -8.738 -13.436 1.00 0.84 N ATOM 392 CA GLU A 26 70.007 -9.220 -14.835 1.00 1.04 C ATOM 393 C GLU A 26 69.284 -10.550 -15.089 1.00 1.09 C ATOM 394 O GLU A 26 69.654 -11.304 -15.969 1.00 1.44 O ATOM 395 CB GLU A 26 71.509 -9.415 -15.049 1.00 1.33 C ATOM 396 CG GLU A 26 71.858 -9.131 -16.512 1.00 1.88 C ATOM 397 CD GLU A 26 73.368 -8.928 -16.646 1.00 2.22 C ATOM 398 OE1 GLU A 26 74.067 -9.915 -16.810 1.00 2.68 O ATOM 399 OE2 GLU A 26 73.801 -7.789 -16.584 1.00 2.66 O ATOM 0 H GLU A 26 69.395 -7.791 -13.367 1.00 0.84 H new ATOM 0 HA GLU A 26 69.619 -8.475 -15.530 1.00 1.04 H new ATOM 0 HB2 GLU A 26 72.070 -8.748 -14.394 1.00 1.33 H new ATOM 0 HB3 GLU A 26 71.795 -10.434 -14.787 1.00 1.33 H new ATOM 0 HG2 GLU A 26 71.534 -9.960 -17.142 1.00 1.88 H new ATOM 0 HG3 GLU A 26 71.329 -8.243 -16.857 1.00 1.88 H new ATOM 406 N LYS A 27 68.255 -10.838 -14.334 1.00 0.99 N ATOM 407 CA LYS A 27 67.501 -12.111 -14.534 1.00 1.15 C ATOM 408 C LYS A 27 66.045 -11.884 -14.128 1.00 1.14 C ATOM 409 O LYS A 27 65.182 -11.690 -14.965 1.00 1.25 O ATOM 410 CB LYS A 27 68.119 -13.216 -13.671 1.00 1.47 C ATOM 411 CG LYS A 27 69.335 -13.806 -14.388 1.00 1.83 C ATOM 412 CD LYS A 27 69.474 -15.286 -14.025 1.00 2.38 C ATOM 413 CE LYS A 27 70.018 -16.059 -15.228 1.00 2.80 C ATOM 414 NZ LYS A 27 69.749 -17.513 -15.047 1.00 3.39 N ATOM 0 H LYS A 27 67.903 -10.243 -13.584 1.00 0.99 H new ATOM 0 HA LYS A 27 67.549 -12.415 -15.580 1.00 1.15 H new ATOM 0 HB2 LYS A 27 68.415 -12.813 -12.703 1.00 1.47 H new ATOM 0 HB3 LYS A 27 67.383 -13.997 -13.479 1.00 1.47 H new ATOM 0 HG2 LYS A 27 69.224 -13.694 -15.467 1.00 1.83 H new ATOM 0 HG3 LYS A 27 70.237 -13.264 -14.103 1.00 1.83 H new ATOM 0 HD2 LYS A 27 70.144 -15.401 -13.173 1.00 2.38 H new ATOM 0 HD3 LYS A 27 68.507 -15.690 -13.727 1.00 2.38 H new ATOM 0 HE2 LYS A 27 69.549 -15.703 -16.145 1.00 2.80 H new ATOM 0 HE3 LYS A 27 71.089 -15.886 -15.330 1.00 2.80 H new ATOM 0 HZ1 LYS A 27 70.119 -18.039 -15.865 1.00 3.39 H new ATOM 0 HZ2 LYS A 27 70.216 -17.847 -14.180 1.00 3.39 H new ATOM 0 HZ3 LYS A 27 68.724 -17.669 -14.970 1.00 3.39 H new ATOM 428 N ASN A 28 65.772 -11.881 -12.849 1.00 1.20 N ATOM 429 CA ASN A 28 64.381 -11.638 -12.375 1.00 1.43 C ATOM 430 C ASN A 28 64.050 -10.152 -12.553 1.00 1.34 C ATOM 431 O ASN A 28 62.905 -9.775 -12.714 1.00 1.69 O ATOM 432 CB ASN A 28 64.280 -12.009 -10.894 1.00 1.65 C ATOM 433 CG ASN A 28 62.886 -12.568 -10.600 1.00 2.24 C ATOM 434 OD1 ASN A 28 61.942 -11.821 -10.437 1.00 2.79 O ATOM 435 ND2 ASN A 28 62.717 -13.860 -10.525 1.00 2.63 N ATOM 0 H ASN A 28 66.458 -12.037 -12.110 1.00 1.20 H new ATOM 0 HA ASN A 28 63.680 -12.244 -12.949 1.00 1.43 H new ATOM 0 HB2 ASN A 28 65.040 -12.748 -10.641 1.00 1.65 H new ATOM 0 HB3 ASN A 28 64.469 -11.132 -10.275 1.00 1.65 H new ATOM 0 HD21 ASN A 28 61.792 -14.243 -10.329 1.00 2.63 H new ATOM 0 HD22 ASN A 28 63.510 -14.487 -10.662 1.00 2.63 H new ATOM 442 N VAL A 29 65.053 -9.310 -12.525 1.00 1.10 N ATOM 443 CA VAL A 29 64.833 -7.850 -12.688 1.00 1.20 C ATOM 444 C VAL A 29 65.971 -7.283 -13.541 1.00 1.57 C ATOM 445 O VAL A 29 66.856 -6.605 -13.046 1.00 2.18 O ATOM 446 CB VAL A 29 64.865 -7.190 -11.315 1.00 0.90 C ATOM 447 CG1 VAL A 29 64.498 -5.715 -11.449 1.00 1.14 C ATOM 448 CG2 VAL A 29 63.875 -7.887 -10.375 1.00 0.89 C ATOM 0 H VAL A 29 66.027 -9.582 -12.394 1.00 1.10 H new ATOM 0 HA VAL A 29 63.872 -7.661 -13.166 1.00 1.20 H new ATOM 0 HB VAL A 29 65.869 -7.277 -10.899 1.00 0.90 H new ATOM 0 HG11 VAL A 29 64.521 -5.244 -10.466 1.00 1.14 H new ATOM 0 HG12 VAL A 29 65.214 -5.220 -12.106 1.00 1.14 H new ATOM 0 HG13 VAL A 29 63.497 -5.626 -11.871 1.00 1.14 H new ATOM 0 HG21 VAL A 29 63.905 -7.409 -9.396 1.00 0.89 H new ATOM 0 HG22 VAL A 29 62.868 -7.811 -10.786 1.00 0.89 H new ATOM 0 HG23 VAL A 29 64.147 -8.938 -10.274 1.00 0.89 H new ATOM 458 N SER A 30 65.974 -7.579 -14.811 1.00 1.74 N ATOM 459 CA SER A 30 67.071 -7.087 -15.690 1.00 2.24 C ATOM 460 C SER A 30 66.710 -5.720 -16.290 1.00 2.51 C ATOM 461 O SER A 30 67.074 -4.693 -15.746 1.00 3.00 O ATOM 462 CB SER A 30 67.314 -8.118 -16.790 1.00 2.71 C ATOM 463 OG SER A 30 68.040 -7.519 -17.857 1.00 3.34 O ATOM 0 H SER A 30 65.263 -8.141 -15.279 1.00 1.74 H new ATOM 0 HA SER A 30 67.982 -6.958 -15.106 1.00 2.24 H new ATOM 0 HB2 SER A 30 67.870 -8.966 -16.390 1.00 2.71 H new ATOM 0 HB3 SER A 30 66.363 -8.504 -17.156 1.00 2.71 H new ATOM 0 HG SER A 30 68.196 -8.183 -18.560 1.00 3.34 H new ATOM 469 N GLN A 31 66.015 -5.689 -17.405 1.00 2.87 N ATOM 470 CA GLN A 31 65.661 -4.377 -18.025 1.00 3.50 C ATOM 471 C GLN A 31 64.262 -4.437 -18.642 1.00 3.60 C ATOM 472 O GLN A 31 63.856 -5.441 -19.194 1.00 4.33 O ATOM 473 CB GLN A 31 66.679 -4.043 -19.118 1.00 4.25 C ATOM 474 CG GLN A 31 67.953 -3.487 -18.480 1.00 4.54 C ATOM 475 CD GLN A 31 69.119 -3.635 -19.459 1.00 4.74 C ATOM 476 OE1 GLN A 31 69.783 -2.670 -19.783 1.00 5.31 O ATOM 477 NE2 GLN A 31 69.399 -4.812 -19.948 1.00 4.77 N ATOM 0 H GLN A 31 65.681 -6.512 -17.907 1.00 2.87 H new ATOM 0 HA GLN A 31 65.674 -3.608 -17.253 1.00 3.50 H new ATOM 0 HB2 GLN A 31 66.911 -4.936 -19.698 1.00 4.25 H new ATOM 0 HB3 GLN A 31 66.258 -3.313 -19.810 1.00 4.25 H new ATOM 0 HG2 GLN A 31 67.814 -2.438 -18.219 1.00 4.54 H new ATOM 0 HG3 GLN A 31 68.171 -4.019 -17.554 1.00 4.54 H new ATOM 0 HE21 GLN A 31 68.842 -5.623 -19.677 1.00 4.77 H new ATOM 0 HE22 GLN A 31 70.175 -4.921 -20.601 1.00 4.77 H new ATOM 486 N ALA A 32 63.524 -3.358 -18.538 1.00 3.18 N ATOM 487 CA ALA A 32 62.135 -3.293 -19.097 1.00 3.39 C ATOM 488 C ALA A 32 61.200 -4.083 -18.191 1.00 2.50 C ATOM 489 O ALA A 32 60.197 -4.616 -18.628 1.00 2.87 O ATOM 490 CB ALA A 32 62.085 -3.866 -20.522 1.00 4.35 C ATOM 0 H ALA A 32 63.833 -2.501 -18.079 1.00 3.18 H new ATOM 0 HA ALA A 32 61.822 -2.250 -19.142 1.00 3.39 H new ATOM 0 HB1 ALA A 32 61.065 -3.806 -20.903 1.00 4.35 H new ATOM 0 HB2 ALA A 32 62.748 -3.291 -21.169 1.00 4.35 H new ATOM 0 HB3 ALA A 32 62.406 -4.908 -20.507 1.00 4.35 H new ATOM 496 N ILE A 33 61.524 -4.156 -16.926 1.00 1.72 N ATOM 497 CA ILE A 33 60.661 -4.905 -15.973 1.00 1.15 C ATOM 498 C ILE A 33 59.652 -3.932 -15.357 1.00 1.39 C ATOM 499 O ILE A 33 59.800 -2.729 -15.464 1.00 2.11 O ATOM 500 CB ILE A 33 61.496 -5.572 -14.861 1.00 1.55 C ATOM 501 CG1 ILE A 33 62.951 -5.835 -15.312 1.00 1.83 C ATOM 502 CG2 ILE A 33 60.849 -6.901 -14.492 1.00 2.32 C ATOM 503 CD1 ILE A 33 62.974 -6.739 -16.546 1.00 1.89 C ATOM 0 H ILE A 33 62.352 -3.727 -16.514 1.00 1.72 H new ATOM 0 HA ILE A 33 60.143 -5.697 -16.514 1.00 1.15 H new ATOM 0 HB ILE A 33 61.524 -4.896 -14.007 1.00 1.55 H new ATOM 0 HG12 ILE A 33 63.445 -4.890 -15.537 1.00 1.83 H new ATOM 0 HG13 ILE A 33 63.511 -6.302 -14.501 1.00 1.83 H new ATOM 0 HG21 ILE A 33 61.430 -7.383 -13.706 1.00 2.32 H new ATOM 0 HG22 ILE A 33 59.834 -6.725 -14.136 1.00 2.32 H new ATOM 0 HG23 ILE A 33 60.819 -7.547 -15.369 1.00 2.32 H new ATOM 0 HD11 ILE A 33 64.006 -6.914 -16.850 1.00 1.89 H new ATOM 0 HD12 ILE A 33 62.500 -7.691 -16.308 1.00 1.89 H new ATOM 0 HD13 ILE A 33 62.433 -6.257 -17.360 1.00 1.89 H new ATOM 515 N HIS A 34 58.626 -4.438 -14.721 1.00 1.29 N ATOM 516 CA HIS A 34 57.602 -3.538 -14.108 1.00 1.55 C ATOM 517 C HIS A 34 58.130 -2.966 -12.787 1.00 1.31 C ATOM 518 O HIS A 34 57.985 -1.790 -12.511 1.00 1.65 O ATOM 519 CB HIS A 34 56.309 -4.322 -13.853 1.00 2.01 C ATOM 520 CG HIS A 34 56.594 -5.516 -12.981 1.00 2.06 C ATOM 521 ND1 HIS A 34 56.479 -5.464 -11.601 1.00 2.47 N ATOM 522 CD2 HIS A 34 56.984 -6.798 -13.277 1.00 2.52 C ATOM 523 CE1 HIS A 34 56.794 -6.681 -11.122 1.00 2.80 C ATOM 524 NE2 HIS A 34 57.110 -7.533 -12.101 1.00 2.87 N ATOM 0 H HIS A 34 58.453 -5.436 -14.600 1.00 1.29 H new ATOM 0 HA HIS A 34 57.395 -2.716 -14.794 1.00 1.55 H new ATOM 0 HB2 HIS A 34 55.572 -3.678 -13.373 1.00 2.01 H new ATOM 0 HB3 HIS A 34 55.879 -4.647 -14.800 1.00 2.01 H new ATOM 0 HD2 HIS A 34 57.166 -7.179 -14.271 1.00 2.52 H new ATOM 0 HE1 HIS A 34 56.792 -6.938 -10.073 1.00 2.80 H new ATOM 0 HE2 HIS A 34 57.384 -8.511 -12.007 1.00 2.87 H new ATOM 532 N LYS A 35 58.737 -3.789 -11.970 1.00 1.04 N ATOM 533 CA LYS A 35 59.273 -3.299 -10.663 1.00 0.91 C ATOM 534 C LYS A 35 60.745 -2.876 -10.809 1.00 0.73 C ATOM 535 O LYS A 35 61.310 -2.281 -9.912 1.00 0.74 O ATOM 536 CB LYS A 35 59.168 -4.419 -9.623 1.00 1.05 C ATOM 537 CG LYS A 35 57.898 -4.232 -8.790 1.00 1.62 C ATOM 538 CD LYS A 35 58.100 -4.851 -7.405 1.00 1.86 C ATOM 539 CE LYS A 35 57.651 -6.313 -7.429 1.00 2.49 C ATOM 540 NZ LYS A 35 57.505 -6.811 -6.032 1.00 2.95 N ATOM 0 H LYS A 35 58.885 -4.782 -12.152 1.00 1.04 H new ATOM 0 HA LYS A 35 58.689 -2.436 -10.343 1.00 0.91 H new ATOM 0 HB2 LYS A 35 59.149 -5.389 -10.120 1.00 1.05 H new ATOM 0 HB3 LYS A 35 60.044 -4.410 -8.975 1.00 1.05 H new ATOM 0 HG2 LYS A 35 57.665 -3.171 -8.696 1.00 1.62 H new ATOM 0 HG3 LYS A 35 57.050 -4.701 -9.290 1.00 1.62 H new ATOM 0 HD2 LYS A 35 59.149 -4.786 -7.116 1.00 1.86 H new ATOM 0 HD3 LYS A 35 57.529 -4.296 -6.660 1.00 1.86 H new ATOM 0 HE2 LYS A 35 56.704 -6.405 -7.960 1.00 2.49 H new ATOM 0 HE3 LYS A 35 58.379 -6.919 -7.968 1.00 2.49 H new ATOM 0 HZ1 LYS A 35 57.418 -7.847 -6.040 1.00 2.95 H new ATOM 0 HZ2 LYS A 35 58.341 -6.538 -5.477 1.00 2.95 H new ATOM 0 HZ3 LYS A 35 56.654 -6.395 -5.602 1.00 2.95 H new ATOM 554 N TYR A 36 61.370 -3.178 -11.923 1.00 0.70 N ATOM 555 CA TYR A 36 62.801 -2.796 -12.119 1.00 0.62 C ATOM 556 C TYR A 36 62.936 -1.264 -12.100 1.00 0.56 C ATOM 557 O TYR A 36 63.983 -0.736 -11.774 1.00 0.61 O ATOM 558 CB TYR A 36 63.289 -3.392 -13.453 1.00 0.70 C ATOM 559 CG TYR A 36 64.658 -2.865 -13.831 1.00 0.77 C ATOM 560 CD1 TYR A 36 65.744 -3.040 -12.964 1.00 1.48 C ATOM 561 CD2 TYR A 36 64.837 -2.206 -15.052 1.00 1.46 C ATOM 562 CE1 TYR A 36 67.008 -2.554 -13.321 1.00 1.61 C ATOM 563 CE2 TYR A 36 66.100 -1.720 -15.408 1.00 1.56 C ATOM 564 CZ TYR A 36 67.186 -1.894 -14.542 1.00 1.14 C ATOM 565 OH TYR A 36 68.432 -1.415 -14.893 1.00 1.37 O ATOM 0 H TYR A 36 60.946 -3.675 -12.707 1.00 0.70 H new ATOM 0 HA TYR A 36 63.419 -3.191 -11.312 1.00 0.62 H new ATOM 0 HB2 TYR A 36 63.325 -4.479 -13.375 1.00 0.70 H new ATOM 0 HB3 TYR A 36 62.576 -3.153 -14.242 1.00 0.70 H new ATOM 0 HD1 TYR A 36 65.607 -3.549 -12.021 1.00 1.48 H new ATOM 0 HD2 TYR A 36 63.999 -2.072 -15.721 1.00 1.46 H new ATOM 0 HE1 TYR A 36 67.846 -2.689 -12.653 1.00 1.61 H new ATOM 0 HE2 TYR A 36 66.237 -1.211 -16.351 1.00 1.56 H new ATOM 0 HH TYR A 36 68.381 -0.985 -15.772 1.00 1.37 H new ATOM 575 N ASN A 37 61.886 -0.552 -12.426 1.00 0.55 N ATOM 576 CA ASN A 37 61.956 0.939 -12.405 1.00 0.57 C ATOM 577 C ASN A 37 61.895 1.425 -10.951 1.00 0.51 C ATOM 578 O ASN A 37 62.412 2.472 -10.615 1.00 0.54 O ATOM 579 CB ASN A 37 60.775 1.518 -13.188 1.00 0.67 C ATOM 580 CG ASN A 37 61.196 1.767 -14.637 1.00 1.45 C ATOM 581 OD1 ASN A 37 61.845 0.938 -15.245 1.00 2.26 O ATOM 582 ND2 ASN A 37 60.853 2.883 -15.221 1.00 2.14 N ATOM 0 H ASN A 37 60.985 -0.940 -12.705 1.00 0.55 H new ATOM 0 HA ASN A 37 62.888 1.269 -12.863 1.00 0.57 H new ATOM 0 HB2 ASN A 37 59.931 0.829 -13.157 1.00 0.67 H new ATOM 0 HB3 ASN A 37 60.443 2.449 -12.730 1.00 0.67 H new ATOM 0 HD21 ASN A 37 61.129 3.059 -16.187 1.00 2.14 H new ATOM 0 HD22 ASN A 37 60.308 3.579 -14.711 1.00 2.14 H new ATOM 589 N ALA A 38 61.261 0.668 -10.093 1.00 0.50 N ATOM 590 CA ALA A 38 61.147 1.060 -8.656 1.00 0.51 C ATOM 591 C ALA A 38 62.537 1.212 -8.029 1.00 0.43 C ATOM 592 O ALA A 38 62.768 2.087 -7.216 1.00 0.44 O ATOM 593 CB ALA A 38 60.387 -0.036 -7.904 1.00 0.60 C ATOM 0 H ALA A 38 60.812 -0.216 -10.330 1.00 0.50 H new ATOM 0 HA ALA A 38 60.620 2.012 -8.589 1.00 0.51 H new ATOM 0 HB1 ALA A 38 60.297 0.239 -6.853 1.00 0.60 H new ATOM 0 HB2 ALA A 38 59.393 -0.151 -8.335 1.00 0.60 H new ATOM 0 HB3 ALA A 38 60.929 -0.978 -7.988 1.00 0.60 H new ATOM 599 N TYR A 39 63.450 0.350 -8.382 1.00 0.44 N ATOM 600 CA TYR A 39 64.831 0.410 -7.789 1.00 0.45 C ATOM 601 C TYR A 39 65.668 1.460 -8.515 1.00 0.43 C ATOM 602 O TYR A 39 66.650 1.949 -7.991 1.00 0.45 O ATOM 603 CB TYR A 39 65.537 -0.955 -7.913 1.00 0.55 C ATOM 604 CG TYR A 39 64.527 -2.074 -7.835 1.00 0.58 C ATOM 605 CD1 TYR A 39 63.853 -2.324 -6.637 1.00 1.35 C ATOM 606 CD2 TYR A 39 64.247 -2.836 -8.971 1.00 1.28 C ATOM 607 CE1 TYR A 39 62.898 -3.340 -6.574 1.00 1.38 C ATOM 608 CE2 TYR A 39 63.296 -3.855 -8.910 1.00 1.30 C ATOM 609 CZ TYR A 39 62.618 -4.109 -7.711 1.00 0.68 C ATOM 610 OH TYR A 39 61.676 -5.115 -7.648 1.00 0.75 O ATOM 0 H TYR A 39 63.305 -0.400 -9.058 1.00 0.44 H new ATOM 0 HA TYR A 39 64.733 0.673 -6.736 1.00 0.45 H new ATOM 0 HB2 TYR A 39 66.077 -1.008 -8.858 1.00 0.55 H new ATOM 0 HB3 TYR A 39 66.274 -1.065 -7.118 1.00 0.55 H new ATOM 0 HD1 TYR A 39 64.071 -1.732 -5.761 1.00 1.35 H new ATOM 0 HD2 TYR A 39 64.766 -2.637 -9.897 1.00 1.28 H new ATOM 0 HE1 TYR A 39 62.375 -3.533 -5.649 1.00 1.38 H new ATOM 0 HE2 TYR A 39 63.083 -4.448 -9.787 1.00 1.30 H new ATOM 0 HH TYR A 39 61.303 -5.157 -6.743 1.00 0.75 H new ATOM 620 N ARG A 40 65.295 1.803 -9.718 1.00 0.46 N ATOM 621 CA ARG A 40 66.067 2.813 -10.486 1.00 0.50 C ATOM 622 C ARG A 40 65.814 4.206 -9.896 1.00 0.46 C ATOM 623 O ARG A 40 66.719 5.013 -9.777 1.00 0.50 O ATOM 624 CB ARG A 40 65.610 2.764 -11.943 1.00 0.59 C ATOM 625 CG ARG A 40 66.446 3.734 -12.783 1.00 0.78 C ATOM 626 CD ARG A 40 67.907 3.274 -12.799 1.00 0.76 C ATOM 627 NE ARG A 40 68.500 3.543 -14.145 1.00 1.43 N ATOM 628 CZ ARG A 40 69.803 3.510 -14.342 1.00 1.94 C ATOM 629 NH1 ARG A 40 70.640 3.243 -13.365 1.00 2.34 N ATOM 630 NH2 ARG A 40 70.274 3.750 -15.536 1.00 2.76 N ATOM 0 H ARG A 40 64.482 1.422 -10.203 1.00 0.46 H new ATOM 0 HA ARG A 40 67.135 2.600 -10.430 1.00 0.50 H new ATOM 0 HB2 ARG A 40 65.712 1.751 -12.332 1.00 0.59 H new ATOM 0 HB3 ARG A 40 64.554 3.026 -12.011 1.00 0.59 H new ATOM 0 HG2 ARG A 40 66.057 3.778 -13.800 1.00 0.78 H new ATOM 0 HG3 ARG A 40 66.376 4.741 -12.371 1.00 0.78 H new ATOM 0 HD2 ARG A 40 68.473 3.799 -12.029 1.00 0.76 H new ATOM 0 HD3 ARG A 40 67.967 2.210 -12.569 1.00 0.76 H new ATOM 0 HE ARG A 40 67.883 3.757 -14.928 1.00 1.43 H new ATOM 0 HH11 ARG A 40 70.286 3.055 -12.427 1.00 2.34 H new ATOM 0 HH12 ARG A 40 71.644 3.224 -13.544 1.00 2.34 H new ATOM 0 HH21 ARG A 40 69.636 3.960 -16.303 1.00 2.76 H new ATOM 0 HH22 ARG A 40 71.280 3.727 -15.701 1.00 2.76 H new ATOM 644 N LYS A 41 64.592 4.488 -9.522 1.00 0.48 N ATOM 645 CA LYS A 41 64.269 5.823 -8.939 1.00 0.50 C ATOM 646 C LYS A 41 64.645 5.845 -7.455 1.00 0.44 C ATOM 647 O LYS A 41 65.244 6.789 -6.976 1.00 0.44 O ATOM 648 CB LYS A 41 62.771 6.095 -9.090 1.00 0.60 C ATOM 649 CG LYS A 41 62.508 6.765 -10.440 1.00 1.10 C ATOM 650 CD LYS A 41 61.106 7.378 -10.443 1.00 1.47 C ATOM 651 CE LYS A 41 60.807 7.960 -11.826 1.00 2.09 C ATOM 652 NZ LYS A 41 59.578 8.799 -11.756 1.00 2.65 N ATOM 0 H LYS A 41 63.802 3.848 -9.596 1.00 0.48 H new ATOM 0 HA LYS A 41 64.835 6.592 -9.464 1.00 0.50 H new ATOM 0 HB2 LYS A 41 62.212 5.162 -9.020 1.00 0.60 H new ATOM 0 HB3 LYS A 41 62.423 6.736 -8.280 1.00 0.60 H new ATOM 0 HG2 LYS A 41 63.254 7.537 -10.626 1.00 1.10 H new ATOM 0 HG3 LYS A 41 62.598 6.035 -11.244 1.00 1.10 H new ATOM 0 HD2 LYS A 41 60.365 6.620 -10.188 1.00 1.47 H new ATOM 0 HD3 LYS A 41 61.037 8.159 -9.685 1.00 1.47 H new ATOM 0 HE2 LYS A 41 61.650 8.559 -12.170 1.00 2.09 H new ATOM 0 HE3 LYS A 41 60.671 7.156 -12.549 1.00 2.09 H new ATOM 0 HZ1 LYS A 41 59.374 9.195 -12.696 1.00 2.65 H new ATOM 0 HZ2 LYS A 41 58.776 8.215 -11.445 1.00 2.65 H new ATOM 0 HZ3 LYS A 41 59.725 9.574 -11.078 1.00 2.65 H new ATOM 666 N ALA A 42 64.295 4.814 -6.724 1.00 0.44 N ATOM 667 CA ALA A 42 64.630 4.776 -5.268 1.00 0.44 C ATOM 668 C ALA A 42 66.145 4.800 -5.089 1.00 0.42 C ATOM 669 O ALA A 42 66.649 5.345 -4.135 1.00 0.57 O ATOM 670 CB ALA A 42 64.074 3.498 -4.639 1.00 0.49 C ATOM 0 H ALA A 42 63.792 3.998 -7.074 1.00 0.44 H new ATOM 0 HA ALA A 42 64.187 5.645 -4.781 1.00 0.44 H new ATOM 0 HB1 ALA A 42 64.322 3.477 -3.578 1.00 0.49 H new ATOM 0 HB2 ALA A 42 62.991 3.475 -4.759 1.00 0.49 H new ATOM 0 HB3 ALA A 42 64.512 2.630 -5.131 1.00 0.49 H new ATOM 676 N ALA A 43 66.866 4.210 -6.001 1.00 0.41 N ATOM 677 CA ALA A 43 68.356 4.188 -5.897 1.00 0.44 C ATOM 678 C ALA A 43 68.933 5.514 -6.409 1.00 0.42 C ATOM 679 O ALA A 43 70.043 5.877 -6.075 1.00 0.46 O ATOM 680 CB ALA A 43 68.891 3.031 -6.735 1.00 0.55 C ATOM 0 H ALA A 43 66.486 3.738 -6.821 1.00 0.41 H new ATOM 0 HA ALA A 43 68.652 4.056 -4.856 1.00 0.44 H new ATOM 0 HB1 ALA A 43 69.979 3.005 -6.667 1.00 0.55 H new ATOM 0 HB2 ALA A 43 68.481 2.092 -6.363 1.00 0.55 H new ATOM 0 HB3 ALA A 43 68.596 3.168 -7.775 1.00 0.55 H new ATOM 686 N SER A 44 68.190 6.241 -7.211 1.00 0.44 N ATOM 687 CA SER A 44 68.702 7.545 -7.727 1.00 0.48 C ATOM 688 C SER A 44 68.654 8.585 -6.602 1.00 0.40 C ATOM 689 O SER A 44 69.493 9.461 -6.517 1.00 0.42 O ATOM 690 CB SER A 44 67.829 8.011 -8.892 1.00 0.60 C ATOM 691 OG SER A 44 68.545 8.967 -9.663 1.00 1.31 O ATOM 0 H SER A 44 67.255 5.986 -7.528 1.00 0.44 H new ATOM 0 HA SER A 44 69.729 7.426 -8.072 1.00 0.48 H new ATOM 0 HB2 SER A 44 67.549 7.161 -9.514 1.00 0.60 H new ATOM 0 HB3 SER A 44 66.904 8.449 -8.516 1.00 0.60 H new ATOM 0 HG SER A 44 67.988 9.267 -10.412 1.00 1.31 H new ATOM 697 N VAL A 45 67.672 8.488 -5.741 1.00 0.38 N ATOM 698 CA VAL A 45 67.549 9.464 -4.613 1.00 0.38 C ATOM 699 C VAL A 45 68.315 8.941 -3.388 1.00 0.37 C ATOM 700 O VAL A 45 68.768 9.711 -2.568 1.00 0.54 O ATOM 701 CB VAL A 45 66.059 9.647 -4.261 1.00 0.45 C ATOM 702 CG1 VAL A 45 65.433 8.290 -3.916 1.00 0.47 C ATOM 703 CG2 VAL A 45 65.907 10.597 -3.061 1.00 0.48 C ATOM 0 H VAL A 45 66.946 7.772 -5.770 1.00 0.38 H new ATOM 0 HA VAL A 45 67.972 10.423 -4.911 1.00 0.38 H new ATOM 0 HB VAL A 45 65.549 10.075 -5.124 1.00 0.45 H new ATOM 0 HG11 VAL A 45 64.380 8.427 -3.668 1.00 0.47 H new ATOM 0 HG12 VAL A 45 65.520 7.621 -4.772 1.00 0.47 H new ATOM 0 HG13 VAL A 45 65.953 7.856 -3.062 1.00 0.47 H new ATOM 0 HG21 VAL A 45 64.850 10.717 -2.824 1.00 0.48 H new ATOM 0 HG22 VAL A 45 66.428 10.180 -2.199 1.00 0.48 H new ATOM 0 HG23 VAL A 45 66.336 11.568 -3.309 1.00 0.48 H new ATOM 713 N ILE A 46 68.450 7.645 -3.259 1.00 0.37 N ATOM 714 CA ILE A 46 69.173 7.069 -2.082 1.00 0.49 C ATOM 715 C ILE A 46 70.686 7.286 -2.258 1.00 0.46 C ATOM 716 O ILE A 46 71.347 7.833 -1.395 1.00 0.58 O ATOM 717 CB ILE A 46 68.807 5.559 -1.969 1.00 0.70 C ATOM 718 CG1 ILE A 46 67.697 5.390 -0.928 1.00 0.74 C ATOM 719 CG2 ILE A 46 69.999 4.688 -1.546 1.00 1.53 C ATOM 720 CD1 ILE A 46 66.381 5.927 -1.482 1.00 1.04 C ATOM 0 H ILE A 46 68.089 6.958 -3.921 1.00 0.37 H new ATOM 0 HA ILE A 46 68.877 7.564 -1.157 1.00 0.49 H new ATOM 0 HB ILE A 46 68.486 5.232 -2.958 1.00 0.70 H new ATOM 0 HG12 ILE A 46 67.589 4.337 -0.666 1.00 0.74 H new ATOM 0 HG13 ILE A 46 67.960 5.921 -0.013 1.00 0.74 H new ATOM 0 HG21 ILE A 46 69.684 3.646 -1.484 1.00 1.53 H new ATOM 0 HG22 ILE A 46 70.798 4.783 -2.281 1.00 1.53 H new ATOM 0 HG23 ILE A 46 70.362 5.016 -0.572 1.00 1.53 H new ATOM 0 HD11 ILE A 46 65.595 5.804 -0.737 1.00 1.04 H new ATOM 0 HD12 ILE A 46 66.492 6.985 -1.721 1.00 1.04 H new ATOM 0 HD13 ILE A 46 66.115 5.377 -2.384 1.00 1.04 H new ATOM 732 N ALA A 47 71.235 6.837 -3.358 1.00 0.44 N ATOM 733 CA ALA A 47 72.703 6.989 -3.593 1.00 0.47 C ATOM 734 C ALA A 47 73.100 8.464 -3.483 1.00 0.49 C ATOM 735 O ALA A 47 74.141 8.792 -2.945 1.00 0.59 O ATOM 736 CB ALA A 47 73.049 6.444 -4.974 1.00 0.53 C ATOM 0 H ALA A 47 70.726 6.369 -4.108 1.00 0.44 H new ATOM 0 HA ALA A 47 73.255 6.428 -2.839 1.00 0.47 H new ATOM 0 HB1 ALA A 47 74.119 6.553 -5.150 1.00 0.53 H new ATOM 0 HB2 ALA A 47 72.778 5.390 -5.028 1.00 0.53 H new ATOM 0 HB3 ALA A 47 72.498 6.999 -5.733 1.00 0.53 H new ATOM 742 N LYS A 48 72.258 9.358 -3.943 1.00 0.50 N ATOM 743 CA LYS A 48 72.571 10.812 -3.808 1.00 0.60 C ATOM 744 C LYS A 48 72.482 11.146 -2.317 1.00 0.64 C ATOM 745 O LYS A 48 73.257 11.913 -1.782 1.00 0.77 O ATOM 746 CB LYS A 48 71.550 11.640 -4.591 1.00 0.66 C ATOM 747 CG LYS A 48 72.141 12.031 -5.948 1.00 1.33 C ATOM 748 CD LYS A 48 71.549 13.368 -6.398 1.00 1.63 C ATOM 749 CE LYS A 48 72.597 14.149 -7.192 1.00 2.19 C ATOM 750 NZ LYS A 48 71.914 15.059 -8.155 1.00 2.83 N ATOM 0 H LYS A 48 71.373 9.144 -4.403 1.00 0.50 H new ATOM 0 HA LYS A 48 73.562 11.039 -4.202 1.00 0.60 H new ATOM 0 HB2 LYS A 48 70.634 11.067 -4.733 1.00 0.66 H new ATOM 0 HB3 LYS A 48 71.283 12.534 -4.028 1.00 0.66 H new ATOM 0 HG2 LYS A 48 73.226 12.108 -5.875 1.00 1.33 H new ATOM 0 HG3 LYS A 48 71.925 11.259 -6.686 1.00 1.33 H new ATOM 0 HD2 LYS A 48 70.665 13.198 -7.012 1.00 1.63 H new ATOM 0 HD3 LYS A 48 71.229 13.946 -5.531 1.00 1.63 H new ATOM 0 HE2 LYS A 48 73.227 14.726 -6.515 1.00 2.19 H new ATOM 0 HE3 LYS A 48 73.251 13.460 -7.727 1.00 2.19 H new ATOM 0 HZ1 LYS A 48 72.626 15.590 -8.695 1.00 2.83 H new ATOM 0 HZ2 LYS A 48 71.331 14.498 -8.809 1.00 2.83 H new ATOM 0 HZ3 LYS A 48 71.308 15.724 -7.634 1.00 2.83 H new ATOM 764 N TYR A 49 71.547 10.524 -1.645 1.00 0.64 N ATOM 765 CA TYR A 49 71.374 10.717 -0.178 1.00 0.75 C ATOM 766 C TYR A 49 72.685 10.327 0.529 1.00 0.72 C ATOM 767 O TYR A 49 73.424 9.516 0.005 1.00 0.77 O ATOM 768 CB TYR A 49 70.253 9.766 0.280 1.00 1.02 C ATOM 769 CG TYR A 49 69.468 10.334 1.438 1.00 0.80 C ATOM 770 CD1 TYR A 49 69.085 11.680 1.448 1.00 1.58 C ATOM 771 CD2 TYR A 49 69.117 9.500 2.507 1.00 1.22 C ATOM 772 CE1 TYR A 49 68.358 12.191 2.525 1.00 1.82 C ATOM 773 CE2 TYR A 49 68.386 10.014 3.583 1.00 1.24 C ATOM 774 CZ TYR A 49 68.009 11.360 3.593 1.00 1.22 C ATOM 775 OH TYR A 49 67.288 11.866 4.655 1.00 1.63 O ATOM 0 H TYR A 49 70.881 9.875 -2.065 1.00 0.64 H new ATOM 0 HA TYR A 49 71.126 11.752 0.058 1.00 0.75 H new ATOM 0 HB2 TYR A 49 69.579 9.572 -0.554 1.00 1.02 H new ATOM 0 HB3 TYR A 49 70.686 8.809 0.570 1.00 1.02 H new ATOM 0 HD1 TYR A 49 69.352 12.323 0.623 1.00 1.58 H new ATOM 0 HD2 TYR A 49 69.411 8.461 2.501 1.00 1.22 H new ATOM 0 HE1 TYR A 49 68.065 13.230 2.533 1.00 1.82 H new ATOM 0 HE2 TYR A 49 68.113 9.371 4.406 1.00 1.24 H new ATOM 0 HH TYR A 49 67.129 11.155 5.311 1.00 1.63 H new ATOM 785 N PRO A 50 72.951 10.880 1.703 1.00 0.79 N ATOM 786 CA PRO A 50 74.175 10.530 2.439 1.00 0.86 C ATOM 787 C PRO A 50 74.172 9.040 2.824 1.00 0.91 C ATOM 788 O PRO A 50 75.169 8.532 3.296 1.00 1.08 O ATOM 789 CB PRO A 50 74.160 11.421 3.691 1.00 0.99 C ATOM 790 CG PRO A 50 72.919 12.341 3.595 1.00 1.02 C ATOM 791 CD PRO A 50 72.098 11.884 2.381 1.00 0.93 C ATOM 0 HA PRO A 50 75.071 10.690 1.840 1.00 0.86 H new ATOM 0 HB2 PRO A 50 74.116 10.812 4.594 1.00 0.99 H new ATOM 0 HB3 PRO A 50 75.073 12.014 3.750 1.00 0.99 H new ATOM 0 HG2 PRO A 50 72.324 12.278 4.506 1.00 1.02 H new ATOM 0 HG3 PRO A 50 73.221 13.382 3.483 1.00 1.02 H new ATOM 0 HD2 PRO A 50 71.146 11.451 2.688 1.00 0.93 H new ATOM 0 HD3 PRO A 50 71.870 12.720 1.720 1.00 0.93 H new ATOM 799 N HIS A 51 73.067 8.328 2.629 1.00 0.88 N ATOM 800 CA HIS A 51 73.014 6.875 2.978 1.00 1.03 C ATOM 801 C HIS A 51 72.896 6.712 4.488 1.00 0.96 C ATOM 802 O HIS A 51 73.017 7.657 5.242 1.00 1.53 O ATOM 803 CB HIS A 51 74.257 6.119 2.480 1.00 1.43 C ATOM 804 CG HIS A 51 74.613 6.559 1.085 1.00 1.34 C ATOM 805 ND1 HIS A 51 75.848 7.108 0.777 1.00 1.80 N ATOM 806 CD2 HIS A 51 73.911 6.529 -0.093 1.00 2.09 C ATOM 807 CE1 HIS A 51 75.851 7.384 -0.539 1.00 2.30 C ATOM 808 NE2 HIS A 51 74.695 7.050 -1.118 1.00 2.54 N ATOM 0 H HIS A 51 72.202 8.705 2.241 1.00 0.88 H new ATOM 0 HA HIS A 51 72.141 6.450 2.483 1.00 1.03 H new ATOM 0 HB2 HIS A 51 75.096 6.303 3.152 1.00 1.43 H new ATOM 0 HB3 HIS A 51 74.067 5.046 2.493 1.00 1.43 H new ATOM 0 HD1 HIS A 51 76.615 7.273 1.430 1.00 1.80 H new ATOM 0 HD2 HIS A 51 72.903 6.158 -0.208 1.00 2.09 H new ATOM 0 HE1 HIS A 51 76.687 7.823 -1.064 1.00 2.30 H new ATOM 816 N LYS A 52 72.648 5.508 4.921 1.00 0.85 N ATOM 817 CA LYS A 52 72.493 5.223 6.371 1.00 0.92 C ATOM 818 C LYS A 52 71.287 5.985 6.920 1.00 0.93 C ATOM 819 O LYS A 52 71.208 7.196 6.843 1.00 1.61 O ATOM 820 CB LYS A 52 73.760 5.630 7.129 1.00 1.23 C ATOM 821 CG LYS A 52 73.692 5.095 8.561 1.00 1.73 C ATOM 822 CD LYS A 52 73.003 6.124 9.459 1.00 2.20 C ATOM 823 CE LYS A 52 73.548 6.006 10.883 1.00 2.92 C ATOM 824 NZ LYS A 52 73.495 7.338 11.548 1.00 3.65 N ATOM 0 H LYS A 52 72.544 4.693 4.316 1.00 0.85 H new ATOM 0 HA LYS A 52 72.333 4.153 6.507 1.00 0.92 H new ATOM 0 HB2 LYS A 52 74.641 5.236 6.624 1.00 1.23 H new ATOM 0 HB3 LYS A 52 73.858 6.716 7.139 1.00 1.23 H new ATOM 0 HG2 LYS A 52 73.144 4.153 8.583 1.00 1.73 H new ATOM 0 HG3 LYS A 52 74.696 4.888 8.931 1.00 1.73 H new ATOM 0 HD2 LYS A 52 73.174 7.130 9.075 1.00 2.20 H new ATOM 0 HD3 LYS A 52 71.925 5.961 9.456 1.00 2.20 H new ATOM 0 HE2 LYS A 52 72.962 5.282 11.449 1.00 2.92 H new ATOM 0 HE3 LYS A 52 74.574 5.639 10.862 1.00 2.92 H new ATOM 0 HZ1 LYS A 52 73.866 7.258 12.516 1.00 3.65 H new ATOM 0 HZ2 LYS A 52 74.072 8.017 11.012 1.00 3.65 H new ATOM 0 HZ3 LYS A 52 72.510 7.671 11.581 1.00 3.65 H new ATOM 838 N ILE A 53 70.348 5.270 7.477 1.00 1.05 N ATOM 839 CA ILE A 53 69.130 5.926 8.041 1.00 1.22 C ATOM 840 C ILE A 53 68.512 5.025 9.115 1.00 1.30 C ATOM 841 O ILE A 53 67.877 4.031 8.816 1.00 1.46 O ATOM 842 CB ILE A 53 68.104 6.177 6.925 1.00 1.33 C ATOM 843 CG1 ILE A 53 67.920 4.907 6.080 1.00 1.62 C ATOM 844 CG2 ILE A 53 68.593 7.316 6.026 1.00 1.55 C ATOM 845 CD1 ILE A 53 66.438 4.725 5.742 1.00 2.02 C ATOM 0 H ILE A 53 70.371 4.254 7.567 1.00 1.05 H new ATOM 0 HA ILE A 53 69.413 6.880 8.486 1.00 1.22 H new ATOM 0 HB ILE A 53 67.150 6.448 7.377 1.00 1.33 H new ATOM 0 HG12 ILE A 53 68.506 4.980 5.164 1.00 1.62 H new ATOM 0 HG13 ILE A 53 68.288 4.038 6.626 1.00 1.62 H new ATOM 0 HG21 ILE A 53 67.865 7.493 5.235 1.00 1.55 H new ATOM 0 HG22 ILE A 53 68.712 8.222 6.619 1.00 1.55 H new ATOM 0 HG23 ILE A 53 69.551 7.044 5.583 1.00 1.55 H new ATOM 0 HD11 ILE A 53 66.310 3.824 5.143 1.00 2.02 H new ATOM 0 HD12 ILE A 53 65.863 4.633 6.664 1.00 2.02 H new ATOM 0 HD13 ILE A 53 66.085 5.589 5.179 1.00 2.02 H new ATOM 857 N LYS A 54 68.696 5.368 10.364 1.00 1.43 N ATOM 858 CA LYS A 54 68.125 4.539 11.467 1.00 1.60 C ATOM 859 C LYS A 54 66.598 4.544 11.375 1.00 1.59 C ATOM 860 O LYS A 54 65.972 3.508 11.251 1.00 1.97 O ATOM 861 CB LYS A 54 68.555 5.119 12.816 1.00 1.97 C ATOM 862 CG LYS A 54 70.082 5.112 12.913 1.00 2.45 C ATOM 863 CD LYS A 54 70.502 5.333 14.368 1.00 2.88 C ATOM 864 CE LYS A 54 71.803 6.137 14.409 1.00 3.52 C ATOM 865 NZ LYS A 54 71.889 6.877 15.700 1.00 3.89 N ATOM 0 H LYS A 54 69.219 6.189 10.668 1.00 1.43 H new ATOM 0 HA LYS A 54 68.490 3.516 11.377 1.00 1.60 H new ATOM 0 HB2 LYS A 54 68.178 6.136 12.923 1.00 1.97 H new ATOM 0 HB3 LYS A 54 68.126 4.533 13.629 1.00 1.97 H new ATOM 0 HG2 LYS A 54 70.476 4.163 12.550 1.00 2.45 H new ATOM 0 HG3 LYS A 54 70.501 5.894 12.280 1.00 2.45 H new ATOM 0 HD2 LYS A 54 69.717 5.864 14.907 1.00 2.88 H new ATOM 0 HD3 LYS A 54 70.639 4.374 14.867 1.00 2.88 H new ATOM 0 HE2 LYS A 54 72.659 5.470 14.302 1.00 3.52 H new ATOM 0 HE3 LYS A 54 71.837 6.836 13.574 1.00 3.52 H new ATOM 0 HZ1 LYS A 54 72.773 7.424 15.728 1.00 3.89 H new ATOM 0 HZ2 LYS A 54 71.079 7.524 15.784 1.00 3.89 H new ATOM 0 HZ3 LYS A 54 71.875 6.200 16.490 1.00 3.89 H new ATOM 879 N SER A 55 65.996 5.705 11.440 1.00 1.52 N ATOM 880 CA SER A 55 64.508 5.789 11.361 1.00 1.65 C ATOM 881 C SER A 55 64.048 5.483 9.934 1.00 1.43 C ATOM 882 O SER A 55 64.671 5.890 8.971 1.00 2.03 O ATOM 883 CB SER A 55 64.057 7.197 11.750 1.00 2.00 C ATOM 884 OG SER A 55 64.180 7.358 13.157 1.00 2.63 O ATOM 0 H SER A 55 66.474 6.600 11.545 1.00 1.52 H new ATOM 0 HA SER A 55 64.069 5.062 12.045 1.00 1.65 H new ATOM 0 HB2 SER A 55 64.663 7.941 11.233 1.00 2.00 H new ATOM 0 HB3 SER A 55 63.024 7.358 11.443 1.00 2.00 H new ATOM 0 HG SER A 55 63.893 8.260 13.409 1.00 2.63 H new ATOM 890 N GLY A 56 62.959 4.771 9.795 1.00 1.25 N ATOM 891 CA GLY A 56 62.443 4.434 8.436 1.00 1.22 C ATOM 892 C GLY A 56 61.817 5.677 7.792 1.00 1.01 C ATOM 893 O GLY A 56 61.711 5.768 6.584 1.00 1.11 O ATOM 0 H GLY A 56 62.403 4.407 10.569 1.00 1.25 H new ATOM 0 HA2 GLY A 56 63.255 4.060 7.812 1.00 1.22 H new ATOM 0 HA3 GLY A 56 61.702 3.638 8.506 1.00 1.22 H new ATOM 897 N ALA A 57 61.401 6.633 8.589 1.00 0.95 N ATOM 898 CA ALA A 57 60.779 7.872 8.028 1.00 0.94 C ATOM 899 C ALA A 57 61.749 8.566 7.060 1.00 0.79 C ATOM 900 O ALA A 57 61.340 9.353 6.228 1.00 0.81 O ATOM 901 CB ALA A 57 60.437 8.828 9.172 1.00 1.10 C ATOM 0 H ALA A 57 61.466 6.607 9.607 1.00 0.95 H new ATOM 0 HA ALA A 57 59.873 7.599 7.486 1.00 0.94 H new ATOM 0 HB1 ALA A 57 59.983 9.733 8.767 1.00 1.10 H new ATOM 0 HB2 ALA A 57 59.737 8.345 9.853 1.00 1.10 H new ATOM 0 HB3 ALA A 57 61.347 9.089 9.712 1.00 1.10 H new ATOM 907 N GLU A 58 63.028 8.284 7.161 1.00 0.74 N ATOM 908 CA GLU A 58 64.020 8.929 6.248 1.00 0.68 C ATOM 909 C GLU A 58 63.670 8.610 4.790 1.00 0.58 C ATOM 910 O GLU A 58 63.543 9.495 3.968 1.00 0.56 O ATOM 911 CB GLU A 58 65.421 8.401 6.563 1.00 0.81 C ATOM 912 CG GLU A 58 65.790 8.761 8.005 1.00 1.43 C ATOM 913 CD GLU A 58 67.289 9.057 8.091 1.00 1.91 C ATOM 914 OE1 GLU A 58 67.767 9.833 7.281 1.00 2.53 O ATOM 915 OE2 GLU A 58 67.933 8.501 8.965 1.00 2.46 O ATOM 0 H GLU A 58 63.426 7.633 7.839 1.00 0.74 H new ATOM 0 HA GLU A 58 63.994 10.009 6.395 1.00 0.68 H new ATOM 0 HB2 GLU A 58 65.453 7.320 6.427 1.00 0.81 H new ATOM 0 HB3 GLU A 58 66.147 8.830 5.873 1.00 0.81 H new ATOM 0 HG2 GLU A 58 65.218 9.629 8.332 1.00 1.43 H new ATOM 0 HG3 GLU A 58 65.532 7.939 8.673 1.00 1.43 H new ATOM 922 N ALA A 59 63.508 7.351 4.467 1.00 0.62 N ATOM 923 CA ALA A 59 63.161 6.968 3.063 1.00 0.63 C ATOM 924 C ALA A 59 61.850 7.647 2.642 1.00 0.65 C ATOM 925 O ALA A 59 61.583 7.814 1.467 1.00 0.72 O ATOM 926 CB ALA A 59 62.995 5.449 2.978 1.00 0.81 C ATOM 0 H ALA A 59 63.601 6.570 5.116 1.00 0.62 H new ATOM 0 HA ALA A 59 63.961 7.290 2.396 1.00 0.63 H new ATOM 0 HB1 ALA A 59 62.742 5.167 1.956 1.00 0.81 H new ATOM 0 HB2 ALA A 59 63.927 4.964 3.268 1.00 0.81 H new ATOM 0 HB3 ALA A 59 62.197 5.132 3.650 1.00 0.81 H new ATOM 932 N LYS A 60 61.033 8.035 3.591 1.00 0.70 N ATOM 933 CA LYS A 60 59.742 8.699 3.249 1.00 0.83 C ATOM 934 C LYS A 60 60.012 10.072 2.626 1.00 0.78 C ATOM 935 O LYS A 60 59.428 10.426 1.619 1.00 0.90 O ATOM 936 CB LYS A 60 58.907 8.872 4.520 1.00 1.01 C ATOM 937 CG LYS A 60 57.422 8.734 4.178 1.00 1.39 C ATOM 938 CD LYS A 60 56.684 8.095 5.356 1.00 1.67 C ATOM 939 CE LYS A 60 55.516 7.256 4.833 1.00 2.17 C ATOM 940 NZ LYS A 60 54.564 6.981 5.946 1.00 2.64 N ATOM 0 H LYS A 60 61.207 7.919 4.589 1.00 0.70 H new ATOM 0 HA LYS A 60 59.199 8.081 2.534 1.00 0.83 H new ATOM 0 HB2 LYS A 60 59.192 8.124 5.260 1.00 1.01 H new ATOM 0 HB3 LYS A 60 59.100 9.849 4.964 1.00 1.01 H new ATOM 0 HG2 LYS A 60 56.997 9.713 3.956 1.00 1.39 H new ATOM 0 HG3 LYS A 60 57.299 8.123 3.284 1.00 1.39 H new ATOM 0 HD2 LYS A 60 57.367 7.469 5.930 1.00 1.67 H new ATOM 0 HD3 LYS A 60 56.317 8.868 6.031 1.00 1.67 H new ATOM 0 HE2 LYS A 60 55.007 7.785 4.027 1.00 2.17 H new ATOM 0 HE3 LYS A 60 55.885 6.319 4.416 1.00 2.17 H new ATOM 0 HZ1 LYS A 60 53.770 6.411 5.591 1.00 2.64 H new ATOM 0 HZ2 LYS A 60 55.054 6.460 6.701 1.00 2.64 H new ATOM 0 HZ3 LYS A 60 54.203 7.880 6.324 1.00 2.64 H new ATOM 954 N LYS A 61 60.885 10.850 3.219 1.00 0.70 N ATOM 955 CA LYS A 61 61.184 12.203 2.660 1.00 0.79 C ATOM 956 C LYS A 61 61.887 12.065 1.306 1.00 0.74 C ATOM 957 O LYS A 61 61.809 12.946 0.472 1.00 0.88 O ATOM 958 CB LYS A 61 62.074 12.990 3.632 1.00 0.87 C ATOM 959 CG LYS A 61 63.374 12.226 3.898 1.00 1.10 C ATOM 960 CD LYS A 61 64.494 13.220 4.211 1.00 1.39 C ATOM 961 CE LYS A 61 65.156 13.671 2.908 1.00 1.82 C ATOM 962 NZ LYS A 61 65.589 15.091 3.036 1.00 2.42 N ATOM 0 H LYS A 61 61.402 10.606 4.064 1.00 0.70 H new ATOM 0 HA LYS A 61 60.247 12.743 2.522 1.00 0.79 H new ATOM 0 HB2 LYS A 61 62.300 13.972 3.216 1.00 0.87 H new ATOM 0 HB3 LYS A 61 61.543 13.156 4.569 1.00 0.87 H new ATOM 0 HG2 LYS A 61 63.240 11.538 4.733 1.00 1.10 H new ATOM 0 HG3 LYS A 61 63.639 11.624 3.029 1.00 1.10 H new ATOM 0 HD2 LYS A 61 64.091 14.082 4.744 1.00 1.39 H new ATOM 0 HD3 LYS A 61 65.233 12.757 4.865 1.00 1.39 H new ATOM 0 HE2 LYS A 61 66.014 13.037 2.685 1.00 1.82 H new ATOM 0 HE3 LYS A 61 64.458 13.566 2.078 1.00 1.82 H new ATOM 0 HZ1 LYS A 61 66.039 15.398 2.150 1.00 2.42 H new ATOM 0 HZ2 LYS A 61 64.761 15.690 3.229 1.00 2.42 H new ATOM 0 HZ3 LYS A 61 66.269 15.177 3.818 1.00 2.42 H new ATOM 976 N LEU A 62 62.567 10.966 1.078 1.00 0.65 N ATOM 977 CA LEU A 62 63.266 10.775 -0.228 1.00 0.73 C ATOM 978 C LEU A 62 62.205 10.653 -1.345 1.00 0.90 C ATOM 979 O LEU A 62 61.451 9.700 -1.346 1.00 1.13 O ATOM 980 CB LEU A 62 64.107 9.492 -0.185 1.00 0.80 C ATOM 981 CG LEU A 62 65.037 9.505 1.036 1.00 0.82 C ATOM 982 CD1 LEU A 62 65.844 8.206 1.073 1.00 0.98 C ATOM 983 CD2 LEU A 62 66.004 10.689 0.950 1.00 0.90 C ATOM 0 H LEU A 62 62.667 10.196 1.740 1.00 0.65 H new ATOM 0 HA LEU A 62 63.921 11.625 -0.422 1.00 0.73 H new ATOM 0 HB2 LEU A 62 63.453 8.621 -0.143 1.00 0.80 H new ATOM 0 HB3 LEU A 62 64.696 9.404 -1.098 1.00 0.80 H new ATOM 0 HG LEU A 62 64.433 9.597 1.939 1.00 0.82 H new ATOM 0 HD11 LEU A 62 66.505 8.213 1.939 1.00 0.98 H new ATOM 0 HD12 LEU A 62 65.164 7.357 1.142 1.00 0.98 H new ATOM 0 HD13 LEU A 62 66.439 8.121 0.163 1.00 0.98 H new ATOM 0 HD21 LEU A 62 66.659 10.688 1.821 1.00 0.90 H new ATOM 0 HD22 LEU A 62 66.605 10.603 0.045 1.00 0.90 H new ATOM 0 HD23 LEU A 62 65.438 11.620 0.923 1.00 0.90 H new ATOM 995 N PRO A 63 62.146 11.611 -2.263 1.00 0.98 N ATOM 996 CA PRO A 63 61.147 11.566 -3.349 1.00 1.21 C ATOM 997 C PRO A 63 61.347 10.318 -4.216 1.00 1.39 C ATOM 998 O PRO A 63 62.460 9.947 -4.538 1.00 2.13 O ATOM 999 CB PRO A 63 61.392 12.841 -4.172 1.00 1.40 C ATOM 1000 CG PRO A 63 62.580 13.598 -3.528 1.00 1.42 C ATOM 1001 CD PRO A 63 63.042 12.791 -2.307 1.00 1.11 C ATOM 0 HA PRO A 63 60.128 11.518 -2.964 1.00 1.21 H new ATOM 0 HB2 PRO A 63 61.616 12.590 -5.209 1.00 1.40 H new ATOM 0 HB3 PRO A 63 60.500 13.467 -4.181 1.00 1.40 H new ATOM 0 HG2 PRO A 63 63.395 13.710 -4.243 1.00 1.42 H new ATOM 0 HG3 PRO A 63 62.277 14.602 -3.230 1.00 1.42 H new ATOM 0 HD2 PRO A 63 64.085 12.491 -2.405 1.00 1.11 H new ATOM 0 HD3 PRO A 63 62.964 13.380 -1.393 1.00 1.11 H new ATOM 1009 N GLY A 64 60.271 9.678 -4.603 1.00 1.39 N ATOM 1010 CA GLY A 64 60.384 8.460 -5.460 1.00 1.67 C ATOM 1011 C GLY A 64 60.408 7.194 -4.594 1.00 1.43 C ATOM 1012 O GLY A 64 60.150 6.107 -5.077 1.00 1.59 O ATOM 0 H GLY A 64 59.318 9.948 -4.361 1.00 1.39 H new ATOM 0 HA2 GLY A 64 59.544 8.417 -6.154 1.00 1.67 H new ATOM 0 HA3 GLY A 64 61.292 8.514 -6.061 1.00 1.67 H new ATOM 1016 N VAL A 65 60.723 7.317 -3.327 1.00 1.29 N ATOM 1017 CA VAL A 65 60.772 6.107 -2.443 1.00 1.32 C ATOM 1018 C VAL A 65 59.827 6.321 -1.257 1.00 1.47 C ATOM 1019 O VAL A 65 59.768 7.395 -0.688 1.00 2.06 O ATOM 1020 CB VAL A 65 62.210 5.848 -1.912 1.00 1.39 C ATOM 1021 CG1 VAL A 65 62.544 4.358 -2.044 1.00 1.51 C ATOM 1022 CG2 VAL A 65 63.253 6.656 -2.701 1.00 1.56 C ATOM 0 H VAL A 65 60.948 8.199 -2.867 1.00 1.29 H new ATOM 0 HA VAL A 65 60.466 5.240 -3.028 1.00 1.32 H new ATOM 0 HB VAL A 65 62.242 6.159 -0.868 1.00 1.39 H new ATOM 0 HG11 VAL A 65 63.552 4.177 -1.672 1.00 1.51 H new ATOM 0 HG12 VAL A 65 61.832 3.773 -1.463 1.00 1.51 H new ATOM 0 HG13 VAL A 65 62.486 4.064 -3.092 1.00 1.51 H new ATOM 0 HG21 VAL A 65 64.248 6.452 -2.304 1.00 1.56 H new ATOM 0 HG22 VAL A 65 63.216 6.370 -3.752 1.00 1.56 H new ATOM 0 HG23 VAL A 65 63.036 7.720 -2.607 1.00 1.56 H new ATOM 1032 N GLY A 66 59.090 5.307 -0.884 1.00 1.36 N ATOM 1033 CA GLY A 66 58.146 5.443 0.264 1.00 1.71 C ATOM 1034 C GLY A 66 56.805 4.802 -0.096 1.00 1.42 C ATOM 1035 O GLY A 66 55.762 5.417 0.026 1.00 2.15 O ATOM 0 H GLY A 66 59.102 4.388 -1.327 1.00 1.36 H new ATOM 0 HA2 GLY A 66 58.563 4.964 1.150 1.00 1.71 H new ATOM 0 HA3 GLY A 66 58.004 6.496 0.508 1.00 1.71 H new ATOM 1039 N THR A 67 56.827 3.570 -0.539 1.00 1.24 N ATOM 1040 CA THR A 67 55.557 2.880 -0.910 1.00 1.45 C ATOM 1041 C THR A 67 55.754 1.365 -0.824 1.00 1.26 C ATOM 1042 O THR A 67 54.929 0.655 -0.282 1.00 2.04 O ATOM 1043 CB THR A 67 55.168 3.264 -2.340 1.00 2.12 C ATOM 1044 OG1 THR A 67 55.633 4.577 -2.619 1.00 2.54 O ATOM 1045 CG2 THR A 67 53.646 3.217 -2.487 1.00 2.81 C ATOM 0 H THR A 67 57.672 3.012 -0.659 1.00 1.24 H new ATOM 0 HA THR A 67 54.766 3.182 -0.224 1.00 1.45 H new ATOM 0 HB THR A 67 55.620 2.562 -3.041 1.00 2.12 H new ATOM 0 HG1 THR A 67 55.386 4.824 -3.535 1.00 2.54 H new ATOM 0 HG21 THR A 67 53.370 3.491 -3.505 1.00 2.81 H new ATOM 0 HG22 THR A 67 53.291 2.209 -2.273 1.00 2.81 H new ATOM 0 HG23 THR A 67 53.191 3.918 -1.787 1.00 2.81 H new ATOM 1053 N LYS A 68 56.842 0.869 -1.357 1.00 1.06 N ATOM 1054 CA LYS A 68 57.101 -0.600 -1.313 1.00 0.95 C ATOM 1055 C LYS A 68 58.588 -0.850 -1.054 1.00 0.78 C ATOM 1056 O LYS A 68 58.954 -1.649 -0.212 1.00 0.85 O ATOM 1057 CB LYS A 68 56.703 -1.229 -2.650 1.00 1.23 C ATOM 1058 CG LYS A 68 56.228 -2.664 -2.420 1.00 1.71 C ATOM 1059 CD LYS A 68 55.139 -3.012 -3.437 1.00 2.05 C ATOM 1060 CE LYS A 68 55.784 -3.586 -4.700 1.00 2.77 C ATOM 1061 NZ LYS A 68 54.874 -4.599 -5.305 1.00 3.54 N ATOM 0 H LYS A 68 57.563 1.421 -1.822 1.00 1.06 H new ATOM 0 HA LYS A 68 56.513 -1.048 -0.512 1.00 0.95 H new ATOM 0 HB2 LYS A 68 55.911 -0.644 -3.118 1.00 1.23 H new ATOM 0 HB3 LYS A 68 57.552 -1.221 -3.334 1.00 1.23 H new ATOM 0 HG2 LYS A 68 57.065 -3.355 -2.517 1.00 1.71 H new ATOM 0 HG3 LYS A 68 55.842 -2.772 -1.407 1.00 1.71 H new ATOM 0 HD2 LYS A 68 54.445 -3.736 -3.009 1.00 2.05 H new ATOM 0 HD3 LYS A 68 54.560 -2.122 -3.684 1.00 2.05 H new ATOM 0 HE2 LYS A 68 55.983 -2.787 -5.415 1.00 2.77 H new ATOM 0 HE3 LYS A 68 56.743 -4.043 -4.456 1.00 2.77 H new ATOM 0 HZ1 LYS A 68 55.312 -4.990 -6.164 1.00 3.54 H new ATOM 0 HZ2 LYS A 68 54.705 -5.366 -4.623 1.00 3.54 H new ATOM 0 HZ3 LYS A 68 53.969 -4.150 -5.551 1.00 3.54 H new ATOM 1075 N ILE A 69 59.445 -0.172 -1.774 1.00 0.69 N ATOM 1076 CA ILE A 69 60.913 -0.364 -1.579 1.00 0.58 C ATOM 1077 C ILE A 69 61.360 0.284 -0.264 1.00 0.53 C ATOM 1078 O ILE A 69 62.407 -0.040 0.261 1.00 0.53 O ATOM 1079 CB ILE A 69 61.672 0.278 -2.741 1.00 0.55 C ATOM 1080 CG1 ILE A 69 61.138 -0.275 -4.064 1.00 0.64 C ATOM 1081 CG2 ILE A 69 63.164 -0.045 -2.621 1.00 0.68 C ATOM 1082 CD1 ILE A 69 61.792 0.466 -5.231 1.00 1.55 C ATOM 0 H ILE A 69 59.190 0.508 -2.490 1.00 0.69 H new ATOM 0 HA ILE A 69 61.128 -1.432 -1.543 1.00 0.58 H new ATOM 0 HB ILE A 69 61.531 1.359 -2.712 1.00 0.55 H new ATOM 0 HG12 ILE A 69 61.347 -1.342 -4.135 1.00 0.64 H new ATOM 0 HG13 ILE A 69 60.055 -0.159 -4.108 1.00 0.64 H new ATOM 0 HG21 ILE A 69 63.703 0.413 -3.450 1.00 0.68 H new ATOM 0 HG22 ILE A 69 63.546 0.347 -1.678 1.00 0.68 H new ATOM 0 HG23 ILE A 69 63.306 -1.125 -2.649 1.00 0.68 H new ATOM 0 HD11 ILE A 69 61.411 0.071 -6.172 1.00 1.55 H new ATOM 0 HD12 ILE A 69 61.560 1.529 -5.163 1.00 1.55 H new ATOM 0 HD13 ILE A 69 62.872 0.327 -5.190 1.00 1.55 H new ATOM 1094 N ALA A 70 60.582 1.197 0.273 1.00 0.56 N ATOM 1095 CA ALA A 70 60.973 1.864 1.555 1.00 0.58 C ATOM 1096 C ALA A 70 61.182 0.807 2.645 1.00 0.59 C ATOM 1097 O ALA A 70 62.020 0.958 3.514 1.00 0.60 O ATOM 1098 CB ALA A 70 59.868 2.834 1.981 1.00 0.68 C ATOM 0 H ALA A 70 59.694 1.508 -0.122 1.00 0.56 H new ATOM 0 HA ALA A 70 61.902 2.415 1.409 1.00 0.58 H new ATOM 0 HB1 ALA A 70 60.151 3.321 2.914 1.00 0.68 H new ATOM 0 HB2 ALA A 70 59.727 3.588 1.207 1.00 0.68 H new ATOM 0 HB3 ALA A 70 58.938 2.285 2.126 1.00 0.68 H new ATOM 1104 N GLU A 71 60.433 -0.266 2.594 1.00 0.65 N ATOM 1105 CA GLU A 71 60.591 -1.342 3.614 1.00 0.72 C ATOM 1106 C GLU A 71 61.940 -2.030 3.402 1.00 0.65 C ATOM 1107 O GLU A 71 62.600 -2.426 4.343 1.00 0.65 O ATOM 1108 CB GLU A 71 59.464 -2.366 3.459 1.00 0.86 C ATOM 1109 CG GLU A 71 59.193 -3.036 4.808 1.00 1.31 C ATOM 1110 CD GLU A 71 58.037 -4.027 4.664 1.00 1.74 C ATOM 1111 OE1 GLU A 71 56.984 -3.616 4.204 1.00 2.26 O ATOM 1112 OE2 GLU A 71 58.223 -5.180 5.016 1.00 2.40 O ATOM 0 H GLU A 71 59.718 -0.442 1.888 1.00 0.65 H new ATOM 0 HA GLU A 71 60.548 -0.912 4.615 1.00 0.72 H new ATOM 0 HB2 GLU A 71 58.560 -1.876 3.097 1.00 0.86 H new ATOM 0 HB3 GLU A 71 59.739 -3.116 2.717 1.00 0.86 H new ATOM 0 HG2 GLU A 71 60.088 -3.553 5.155 1.00 1.31 H new ATOM 0 HG3 GLU A 71 58.949 -2.283 5.557 1.00 1.31 H new ATOM 1119 N LYS A 72 62.352 -2.167 2.167 1.00 0.64 N ATOM 1120 CA LYS A 72 63.660 -2.821 1.873 1.00 0.65 C ATOM 1121 C LYS A 72 64.801 -1.941 2.391 1.00 0.57 C ATOM 1122 O LYS A 72 65.855 -2.430 2.749 1.00 0.62 O ATOM 1123 CB LYS A 72 63.807 -3.010 0.361 1.00 0.74 C ATOM 1124 CG LYS A 72 64.795 -4.145 0.084 1.00 1.07 C ATOM 1125 CD LYS A 72 64.704 -4.554 -1.388 1.00 1.32 C ATOM 1126 CE LYS A 72 64.951 -6.059 -1.518 1.00 1.74 C ATOM 1127 NZ LYS A 72 63.646 -6.778 -1.521 1.00 2.16 N ATOM 0 H LYS A 72 61.835 -1.852 1.346 1.00 0.64 H new ATOM 0 HA LYS A 72 63.699 -3.792 2.367 1.00 0.65 H new ATOM 0 HB2 LYS A 72 62.839 -3.239 -0.084 1.00 0.74 H new ATOM 0 HB3 LYS A 72 64.158 -2.087 -0.099 1.00 0.74 H new ATOM 0 HG2 LYS A 72 65.809 -3.824 0.321 1.00 1.07 H new ATOM 0 HG3 LYS A 72 64.573 -4.999 0.724 1.00 1.07 H new ATOM 0 HD2 LYS A 72 63.722 -4.301 -1.786 1.00 1.32 H new ATOM 0 HD3 LYS A 72 65.438 -4.003 -1.975 1.00 1.32 H new ATOM 0 HE2 LYS A 72 65.497 -6.271 -2.437 1.00 1.74 H new ATOM 0 HE3 LYS A 72 65.570 -6.410 -0.692 1.00 1.74 H new ATOM 0 HZ1 LYS A 72 63.813 -7.801 -1.609 1.00 2.16 H new ATOM 0 HZ2 LYS A 72 63.141 -6.585 -0.632 1.00 2.16 H new ATOM 0 HZ3 LYS A 72 63.071 -6.451 -2.324 1.00 2.16 H new ATOM 1141 N ILE A 73 64.594 -0.646 2.442 1.00 0.52 N ATOM 1142 CA ILE A 73 65.665 0.267 2.949 1.00 0.50 C ATOM 1143 C ILE A 73 65.908 -0.050 4.427 1.00 0.48 C ATOM 1144 O ILE A 73 67.027 -0.289 4.854 1.00 0.55 O ATOM 1145 CB ILE A 73 65.227 1.734 2.794 1.00 0.55 C ATOM 1146 CG1 ILE A 73 64.688 1.995 1.376 1.00 0.72 C ATOM 1147 CG2 ILE A 73 66.422 2.655 3.049 1.00 0.60 C ATOM 1148 CD1 ILE A 73 65.741 1.625 0.324 1.00 0.75 C ATOM 0 H ILE A 73 63.731 -0.184 2.155 1.00 0.52 H new ATOM 0 HA ILE A 73 66.581 0.119 2.377 1.00 0.50 H new ATOM 0 HB ILE A 73 64.436 1.935 3.517 1.00 0.55 H new ATOM 0 HG12 ILE A 73 63.782 1.412 1.212 1.00 0.72 H new ATOM 0 HG13 ILE A 73 64.415 3.045 1.272 1.00 0.72 H new ATOM 0 HG21 ILE A 73 66.111 3.694 2.939 1.00 0.60 H new ATOM 0 HG22 ILE A 73 66.797 2.494 4.060 1.00 0.60 H new ATOM 0 HG23 ILE A 73 67.211 2.435 2.330 1.00 0.60 H new ATOM 0 HD11 ILE A 73 65.343 1.816 -0.672 1.00 0.75 H new ATOM 0 HD12 ILE A 73 66.637 2.227 0.478 1.00 0.75 H new ATOM 0 HD13 ILE A 73 65.993 0.569 0.418 1.00 0.75 H new ATOM 1160 N ASP A 74 64.856 -0.080 5.206 1.00 0.53 N ATOM 1161 CA ASP A 74 64.999 -0.407 6.652 1.00 0.61 C ATOM 1162 C ASP A 74 65.499 -1.848 6.789 1.00 0.64 C ATOM 1163 O ASP A 74 66.130 -2.202 7.767 1.00 0.73 O ATOM 1164 CB ASP A 74 63.642 -0.267 7.346 1.00 0.69 C ATOM 1165 CG ASP A 74 63.855 0.144 8.804 1.00 1.28 C ATOM 1166 OD1 ASP A 74 64.651 -0.496 9.470 1.00 1.96 O ATOM 1167 OD2 ASP A 74 63.217 1.093 9.230 1.00 1.94 O ATOM 0 H ASP A 74 63.902 0.109 4.899 1.00 0.53 H new ATOM 0 HA ASP A 74 65.710 0.276 7.116 1.00 0.61 H new ATOM 0 HB2 ASP A 74 63.034 0.478 6.832 1.00 0.69 H new ATOM 0 HB3 ASP A 74 63.098 -1.210 7.299 1.00 0.69 H new ATOM 1172 N GLU A 75 65.232 -2.683 5.807 1.00 0.64 N ATOM 1173 CA GLU A 75 65.700 -4.101 5.869 1.00 0.75 C ATOM 1174 C GLU A 75 67.226 -4.116 5.967 1.00 0.80 C ATOM 1175 O GLU A 75 67.805 -4.913 6.681 1.00 0.90 O ATOM 1176 CB GLU A 75 65.260 -4.841 4.604 1.00 0.82 C ATOM 1177 CG GLU A 75 65.295 -6.350 4.857 1.00 1.12 C ATOM 1178 CD GLU A 75 64.654 -7.080 3.676 1.00 1.64 C ATOM 1179 OE1 GLU A 75 65.084 -6.849 2.558 1.00 2.20 O ATOM 1180 OE2 GLU A 75 63.745 -7.859 3.910 1.00 2.35 O ATOM 0 H GLU A 75 64.709 -2.439 4.966 1.00 0.64 H new ATOM 0 HA GLU A 75 65.270 -4.594 6.740 1.00 0.75 H new ATOM 0 HB2 GLU A 75 64.254 -4.532 4.321 1.00 0.82 H new ATOM 0 HB3 GLU A 75 65.918 -4.585 3.773 1.00 0.82 H new ATOM 0 HG2 GLU A 75 66.324 -6.684 4.989 1.00 1.12 H new ATOM 0 HG3 GLU A 75 64.762 -6.588 5.778 1.00 1.12 H new ATOM 1187 N PHE A 76 67.878 -3.219 5.268 1.00 0.77 N ATOM 1188 CA PHE A 76 69.366 -3.151 5.329 1.00 0.88 C ATOM 1189 C PHE A 76 69.776 -2.779 6.744 1.00 0.89 C ATOM 1190 O PHE A 76 70.603 -3.424 7.360 1.00 1.01 O ATOM 1191 CB PHE A 76 69.888 -2.074 4.369 1.00 1.02 C ATOM 1192 CG PHE A 76 69.271 -2.233 2.997 1.00 0.91 C ATOM 1193 CD1 PHE A 76 69.222 -3.491 2.381 1.00 1.43 C ATOM 1194 CD2 PHE A 76 68.757 -1.112 2.336 1.00 1.69 C ATOM 1195 CE1 PHE A 76 68.657 -3.625 1.108 1.00 1.72 C ATOM 1196 CE2 PHE A 76 68.194 -1.245 1.062 1.00 1.92 C ATOM 1197 CZ PHE A 76 68.143 -2.502 0.448 1.00 1.59 C ATOM 0 H PHE A 76 67.440 -2.530 4.657 1.00 0.77 H new ATOM 0 HA PHE A 76 69.782 -4.118 5.045 1.00 0.88 H new ATOM 0 HB2 PHE A 76 69.657 -1.085 4.764 1.00 1.02 H new ATOM 0 HB3 PHE A 76 70.973 -2.142 4.295 1.00 1.02 H new ATOM 0 HD1 PHE A 76 69.620 -4.357 2.889 1.00 1.43 H new ATOM 0 HD2 PHE A 76 68.795 -0.142 2.810 1.00 1.69 H new ATOM 0 HE1 PHE A 76 68.617 -4.595 0.634 1.00 1.72 H new ATOM 0 HE2 PHE A 76 67.799 -0.378 0.553 1.00 1.92 H new ATOM 0 HZ PHE A 76 67.707 -2.606 -0.535 1.00 1.59 H new ATOM 1207 N LEU A 77 69.209 -1.722 7.246 1.00 0.87 N ATOM 1208 CA LEU A 77 69.556 -1.255 8.616 1.00 1.03 C ATOM 1209 C LEU A 77 68.585 -1.837 9.649 1.00 1.07 C ATOM 1210 O LEU A 77 68.365 -1.255 10.695 1.00 1.36 O ATOM 1211 CB LEU A 77 69.505 0.272 8.632 1.00 1.13 C ATOM 1212 CG LEU A 77 70.371 0.818 7.486 1.00 1.04 C ATOM 1213 CD1 LEU A 77 69.687 2.023 6.851 1.00 1.53 C ATOM 1214 CD2 LEU A 77 71.737 1.225 8.029 1.00 1.86 C ATOM 0 H LEU A 77 68.513 -1.155 6.762 1.00 0.87 H new ATOM 0 HA LEU A 77 70.558 -1.595 8.879 1.00 1.03 H new ATOM 0 HB2 LEU A 77 68.476 0.615 8.522 1.00 1.13 H new ATOM 0 HB3 LEU A 77 69.866 0.650 9.589 1.00 1.13 H new ATOM 0 HG LEU A 77 70.500 0.043 6.730 1.00 1.04 H new ATOM 0 HD11 LEU A 77 70.305 2.406 6.039 1.00 1.53 H new ATOM 0 HD12 LEU A 77 68.715 1.724 6.457 1.00 1.53 H new ATOM 0 HD13 LEU A 77 69.551 2.801 7.602 1.00 1.53 H new ATOM 0 HD21 LEU A 77 72.351 1.612 7.216 1.00 1.86 H new ATOM 0 HD22 LEU A 77 71.611 1.997 8.788 1.00 1.86 H new ATOM 0 HD23 LEU A 77 72.226 0.357 8.471 1.00 1.86 H new ATOM 1226 N ALA A 78 68.003 -2.977 9.368 1.00 0.95 N ATOM 1227 CA ALA A 78 67.047 -3.594 10.335 1.00 1.05 C ATOM 1228 C ALA A 78 67.817 -4.466 11.328 1.00 1.34 C ATOM 1229 O ALA A 78 67.472 -4.547 12.492 1.00 1.74 O ATOM 1230 CB ALA A 78 66.038 -4.457 9.574 1.00 1.03 C ATOM 0 H ALA A 78 68.150 -3.507 8.509 1.00 0.95 H new ATOM 0 HA ALA A 78 66.519 -2.808 10.875 1.00 1.05 H new ATOM 0 HB1 ALA A 78 65.340 -4.908 10.279 1.00 1.03 H new ATOM 0 HB2 ALA A 78 65.489 -3.836 8.866 1.00 1.03 H new ATOM 0 HB3 ALA A 78 66.566 -5.243 9.034 1.00 1.03 H new ATOM 1236 N THR A 79 68.858 -5.118 10.875 1.00 1.40 N ATOM 1237 CA THR A 79 69.658 -5.989 11.785 1.00 1.80 C ATOM 1238 C THR A 79 70.959 -5.277 12.160 1.00 2.25 C ATOM 1239 O THR A 79 71.975 -5.905 12.390 1.00 2.76 O ATOM 1240 CB THR A 79 69.983 -7.306 11.076 1.00 2.16 C ATOM 1241 OG1 THR A 79 68.907 -7.658 10.217 1.00 2.73 O ATOM 1242 CG2 THR A 79 70.191 -8.409 12.114 1.00 2.77 C ATOM 0 H THR A 79 69.188 -5.084 9.911 1.00 1.40 H new ATOM 0 HA THR A 79 69.083 -6.195 12.688 1.00 1.80 H new ATOM 0 HB THR A 79 70.893 -7.187 10.489 1.00 2.16 H new ATOM 0 HG1 THR A 79 69.115 -8.500 9.761 1.00 2.73 H new ATOM 0 HG21 THR A 79 70.422 -9.346 11.608 1.00 2.77 H new ATOM 0 HG22 THR A 79 71.017 -8.138 12.772 1.00 2.77 H new ATOM 0 HG23 THR A 79 69.282 -8.530 12.704 1.00 2.77 H new ATOM 1250 N GLY A 80 70.932 -3.970 12.222 1.00 2.71 N ATOM 1251 CA GLY A 80 72.163 -3.206 12.582 1.00 3.59 C ATOM 1252 C GLY A 80 71.855 -2.252 13.736 1.00 4.35 C ATOM 1253 O GLY A 80 72.438 -1.190 13.847 1.00 5.06 O ATOM 0 H GLY A 80 70.108 -3.398 12.038 1.00 2.71 H new ATOM 0 HA2 GLY A 80 72.959 -3.893 12.868 1.00 3.59 H new ATOM 0 HA3 GLY A 80 72.521 -2.645 11.719 1.00 3.59 H new ATOM 1257 N LYS A 81 70.941 -2.625 14.596 1.00 0.00 N ATOM 1258 CA LYS A 81 70.586 -1.746 15.749 1.00 0.00 C ATOM 1259 C LYS A 81 71.318 -2.228 17.002 1.00 0.00 C ATOM 1260 O LYS A 81 70.801 -2.150 18.101 1.00 0.00 O ATOM 1261 CB LYS A 81 69.075 -1.804 15.987 1.00 0.00 C ATOM 1262 CG LYS A 81 68.393 -0.669 15.220 1.00 0.00 C ATOM 1263 CD LYS A 81 68.368 0.591 16.088 1.00 0.00 C ATOM 1264 CE LYS A 81 67.750 1.744 15.295 1.00 0.00 C ATOM 1265 NZ LYS A 81 66.282 1.788 15.546 1.00 0.00 N ATOM 0 H LYS A 81 70.425 -3.503 14.548 1.00 0.00 H new ATOM 0 HA LYS A 81 70.881 -0.720 15.528 1.00 0.00 H new ATOM 0 HB2 LYS A 81 68.681 -2.766 15.660 1.00 0.00 H new ATOM 0 HB3 LYS A 81 68.860 -1.718 17.052 1.00 0.00 H new ATOM 0 HG2 LYS A 81 68.927 -0.472 14.290 1.00 0.00 H new ATOM 0 HG3 LYS A 81 67.377 -0.957 14.950 1.00 0.00 H new ATOM 0 HD2 LYS A 81 67.792 0.409 16.995 1.00 0.00 H new ATOM 0 HD3 LYS A 81 69.380 0.851 16.400 1.00 0.00 H new ATOM 0 HE2 LYS A 81 68.208 2.688 15.588 1.00 0.00 H new ATOM 0 HE3 LYS A 81 67.944 1.613 14.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 65.861 2.572 15.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 65.851 0.890 15.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 66.108 1.933 16.561 1.00 0.00 H new ATOM 1279 N LEU A 82 72.519 -2.724 16.844 1.00 0.00 N ATOM 1280 CA LEU A 82 73.294 -3.214 18.021 1.00 0.00 C ATOM 1281 C LEU A 82 73.646 -2.033 18.927 1.00 0.00 C ATOM 1282 O LEU A 82 73.523 -0.886 18.541 1.00 0.00 O ATOM 1283 CB LEU A 82 74.581 -3.889 17.540 1.00 0.00 C ATOM 1284 CG LEU A 82 74.255 -5.282 17.000 1.00 0.00 C ATOM 1285 CD1 LEU A 82 73.665 -5.160 15.594 1.00 0.00 C ATOM 1286 CD2 LEU A 82 75.535 -6.118 16.943 1.00 0.00 C ATOM 0 H LEU A 82 72.997 -2.810 15.947 1.00 0.00 H new ATOM 0 HA LEU A 82 72.693 -3.933 18.578 1.00 0.00 H new ATOM 0 HB2 LEU A 82 75.051 -3.287 16.763 1.00 0.00 H new ATOM 0 HB3 LEU A 82 75.294 -3.963 18.361 1.00 0.00 H new ATOM 0 HG LEU A 82 73.532 -5.766 17.657 1.00 0.00 H new ATOM 0 HD11 LEU A 82 73.433 -6.153 15.209 1.00 0.00 H new ATOM 0 HD12 LEU A 82 72.754 -4.563 15.632 1.00 0.00 H new ATOM 0 HD13 LEU A 82 74.388 -4.676 14.937 1.00 0.00 H new ATOM 0 HD21 LEU A 82 75.304 -7.111 16.558 1.00 0.00 H new ATOM 0 HD22 LEU A 82 76.257 -5.633 16.286 1.00 0.00 H new ATOM 0 HD23 LEU A 82 75.957 -6.206 17.944 1.00 0.00 H new ATOM 1298 N ARG A 83 74.083 -2.307 20.130 1.00 0.00 N ATOM 1299 CA ARG A 83 74.446 -1.207 21.071 1.00 0.00 C ATOM 1300 C ARG A 83 75.841 -0.682 20.728 1.00 0.00 C ATOM 1301 O ARG A 83 76.479 -1.149 19.803 1.00 0.00 O ATOM 1302 CB ARG A 83 74.440 -1.739 22.506 1.00 0.00 C ATOM 1303 CG ARG A 83 73.055 -2.304 22.835 1.00 0.00 C ATOM 1304 CD ARG A 83 72.869 -2.372 24.356 1.00 0.00 C ATOM 1305 NE ARG A 83 71.492 -1.892 24.724 1.00 0.00 N ATOM 1306 CZ ARG A 83 71.027 -0.723 24.336 1.00 0.00 C ATOM 1307 NH1 ARG A 83 71.803 0.172 23.772 1.00 0.00 N ATOM 1308 NH2 ARG A 83 69.779 -0.424 24.573 1.00 0.00 N ATOM 0 H ARG A 83 74.204 -3.249 20.501 1.00 0.00 H new ATOM 0 HA ARG A 83 73.721 -0.398 20.981 1.00 0.00 H new ATOM 0 HB2 ARG A 83 75.198 -2.514 22.621 1.00 0.00 H new ATOM 0 HB3 ARG A 83 74.693 -0.940 23.203 1.00 0.00 H new ATOM 0 HG2 ARG A 83 72.282 -1.676 22.393 1.00 0.00 H new ATOM 0 HG3 ARG A 83 72.945 -3.298 22.401 1.00 0.00 H new ATOM 0 HD2 ARG A 83 73.012 -3.395 24.703 1.00 0.00 H new ATOM 0 HD3 ARG A 83 73.622 -1.759 24.851 1.00 0.00 H new ATOM 0 HE ARG A 83 70.897 -2.493 25.294 1.00 0.00 H new ATOM 0 HH11 ARG A 83 72.792 -0.030 23.625 1.00 0.00 H new ATOM 0 HH12 ARG A 83 71.417 1.070 23.481 1.00 0.00 H new ATOM 0 HH21 ARG A 83 69.177 -1.093 25.053 1.00 0.00 H new ATOM 0 HH22 ARG A 83 69.406 0.478 24.278 1.00 0.00 H new ATOM 1322 N LYS A 84 76.318 0.287 21.469 1.00 0.00 N ATOM 1323 CA LYS A 84 77.672 0.851 21.194 1.00 0.00 C ATOM 1324 C LYS A 84 78.514 0.800 22.471 1.00 0.00 C ATOM 1325 O LYS A 84 79.369 1.636 22.694 1.00 0.00 O ATOM 1326 CB LYS A 84 77.536 2.303 20.731 1.00 0.00 C ATOM 1327 CG LYS A 84 78.732 2.673 19.852 1.00 0.00 C ATOM 1328 CD LYS A 84 78.403 3.929 19.043 1.00 0.00 C ATOM 1329 CE LYS A 84 77.620 3.539 17.788 1.00 0.00 C ATOM 1330 NZ LYS A 84 77.654 4.664 16.812 1.00 0.00 N ATOM 0 H LYS A 84 75.825 0.712 22.255 1.00 0.00 H new ATOM 0 HA LYS A 84 78.158 0.265 20.414 1.00 0.00 H new ATOM 0 HB2 LYS A 84 76.608 2.433 20.174 1.00 0.00 H new ATOM 0 HB3 LYS A 84 77.486 2.968 21.593 1.00 0.00 H new ATOM 0 HG2 LYS A 84 79.612 2.847 20.471 1.00 0.00 H new ATOM 0 HG3 LYS A 84 78.972 1.848 19.181 1.00 0.00 H new ATOM 0 HD2 LYS A 84 77.818 4.621 19.649 1.00 0.00 H new ATOM 0 HD3 LYS A 84 79.321 4.446 18.765 1.00 0.00 H new ATOM 0 HE2 LYS A 84 78.051 2.643 17.341 1.00 0.00 H new ATOM 0 HE3 LYS A 84 76.589 3.301 18.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 77.122 4.399 15.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 77.224 5.508 17.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 78.640 4.871 16.555 1.00 0.00 H new ATOM 1344 N LEU A 85 78.277 -0.178 23.310 1.00 0.00 N ATOM 1345 CA LEU A 85 79.057 -0.298 24.581 1.00 0.00 C ATOM 1346 C LEU A 85 78.860 0.962 25.429 1.00 0.00 C ATOM 1347 O LEU A 85 79.443 1.996 25.162 1.00 0.00 O ATOM 1348 CB LEU A 85 80.545 -0.468 24.257 1.00 0.00 C ATOM 1349 CG LEU A 85 80.891 -1.957 24.213 1.00 0.00 C ATOM 1350 CD1 LEU A 85 80.715 -2.481 22.787 1.00 0.00 C ATOM 1351 CD2 LEU A 85 82.344 -2.154 24.651 1.00 0.00 C ATOM 0 H LEU A 85 77.573 -0.902 23.168 1.00 0.00 H new ATOM 0 HA LEU A 85 78.705 -1.167 25.137 1.00 0.00 H new ATOM 0 HB2 LEU A 85 80.775 -0.002 23.299 1.00 0.00 H new ATOM 0 HB3 LEU A 85 81.152 0.035 25.010 1.00 0.00 H new ATOM 0 HG LEU A 85 80.229 -2.504 24.885 1.00 0.00 H new ATOM 0 HD11 LEU A 85 80.962 -3.542 22.756 1.00 0.00 H new ATOM 0 HD12 LEU A 85 79.681 -2.340 22.472 1.00 0.00 H new ATOM 0 HD13 LEU A 85 81.377 -1.935 22.115 1.00 0.00 H new ATOM 0 HD21 LEU A 85 82.593 -3.215 24.620 1.00 0.00 H new ATOM 0 HD22 LEU A 85 83.004 -1.607 23.978 1.00 0.00 H new ATOM 0 HD23 LEU A 85 82.472 -1.781 25.667 1.00 0.00 H new ATOM 1363 N GLU A 86 78.042 0.879 26.447 1.00 0.00 N ATOM 1364 CA GLU A 86 77.800 2.066 27.319 1.00 0.00 C ATOM 1365 C GLU A 86 78.830 2.086 28.451 1.00 0.00 C ATOM 1366 O GLU A 86 79.059 1.089 29.110 1.00 0.00 O ATOM 1367 CB GLU A 86 76.392 1.984 27.913 1.00 0.00 C ATOM 1368 CG GLU A 86 75.413 2.739 27.012 1.00 0.00 C ATOM 1369 CD GLU A 86 73.982 2.497 27.495 1.00 0.00 C ATOM 1370 OE1 GLU A 86 73.645 2.993 28.557 1.00 0.00 O ATOM 1371 OE2 GLU A 86 73.248 1.819 26.795 1.00 0.00 O ATOM 0 H GLU A 86 77.530 0.037 26.712 1.00 0.00 H new ATOM 0 HA GLU A 86 77.893 2.976 26.727 1.00 0.00 H new ATOM 0 HB2 GLU A 86 76.086 0.942 28.008 1.00 0.00 H new ATOM 0 HB3 GLU A 86 76.383 2.411 28.916 1.00 0.00 H new ATOM 0 HG2 GLU A 86 75.637 3.806 27.027 1.00 0.00 H new ATOM 0 HG3 GLU A 86 75.521 2.405 25.980 1.00 0.00 H new ATOM 1378 N LYS A 87 79.453 3.216 28.679 1.00 0.00 N ATOM 1379 CA LYS A 87 80.474 3.317 29.767 1.00 0.00 C ATOM 1380 C LYS A 87 81.614 2.331 29.498 1.00 0.00 C ATOM 1381 O LYS A 87 82.476 2.205 30.352 1.00 0.00 O ATOM 1382 CB LYS A 87 79.825 2.990 31.115 1.00 0.00 C ATOM 1383 CG LYS A 87 80.791 3.345 32.247 1.00 0.00 C ATOM 1384 CD LYS A 87 79.995 3.730 33.496 1.00 0.00 C ATOM 1385 CE LYS A 87 80.961 4.046 34.639 1.00 0.00 C ATOM 1386 NZ LYS A 87 81.813 5.210 34.263 1.00 0.00 N ATOM 1387 OXT LYS A 87 81.606 1.720 28.442 1.00 0.00 O ATOM 0 H LYS A 87 79.297 4.077 28.155 1.00 0.00 H new ATOM 0 HA LYS A 87 80.871 4.332 29.792 1.00 0.00 H new ATOM 0 HB2 LYS A 87 78.895 3.548 31.228 1.00 0.00 H new ATOM 0 HB3 LYS A 87 79.569 1.931 31.160 1.00 0.00 H new ATOM 0 HG2 LYS A 87 81.441 2.497 32.464 1.00 0.00 H new ATOM 0 HG3 LYS A 87 81.435 4.171 31.944 1.00 0.00 H new ATOM 0 HD2 LYS A 87 79.366 4.596 33.287 1.00 0.00 H new ATOM 0 HD3 LYS A 87 79.330 2.915 33.782 1.00 0.00 H new ATOM 0 HE2 LYS A 87 80.404 4.269 35.549 1.00 0.00 H new ATOM 0 HE3 LYS A 87 81.586 3.178 34.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 82.270 5.595 35.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 82.542 4.903 33.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 81.222 5.945 33.824 1.00 0.00 H new TER 1401 LYS A 87 END