USER MOD reduce.3.24.130724 H: found=0, std=0, add=600, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 600 hydrogens (0 hets) HEADER DNA RECOMBINATION 12-MAY-98 2BB8 TITLE N-TERMINAL DNA BINDING DOMAIN FROM TN916 INTEGRASE, NMR, TITLE 2 MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: INTEGRASE; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: N-TERMINAL DNA BINDING DOMAIN; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROCOCCUS FAECALIS; SOURCE 3 ORGANISM_TAXID: 1351; SOURCE 4 CELL_LINE: BL21; 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_CELLULAR_LOCATION: CYTOPLASM; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 0 EXPRESSION_SYSTEM_PLASMID: PET11A KEYWDS DNA RECOMBINATION, INTEGRASE, DNA BINDING, TRANSPOSITION, KEYWDS 2 TRANSPOSASE EXPDTA SOLUTION NMR AUTHOR R.T.CLUBB,K.M.CONNOLLY,J.M.WOJCIAK REVDAT 3 24-FEB-09 2BB8 1 VERSN REVDAT 2 13-JAN-99 2BB8 1 REMARK TITLE EXPDTA HEADER REVDAT 2 2 1 SOURCE KEYWDS SHEET REVDAT 1 25-NOV-98 2BB8 0 JRNL AUTH K.M.CONNOLLY,J.M.WOJCIAK,R.T.CLUBB JRNL TITL SITE-SPECIFIC DNA BINDING USING A VARIATION OF THE JRNL TITL 2 DOUBLE STRANDED RNA BINDING MOTIF. JRNL REF NAT.STRUCT.BIOL. V. 5 546 1998 JRNL REFN ISSN 1072-8368 JRNL PMID 9665166 JRNL DOI 10.1038/799 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.843 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REFINEMENT DETAILS CAN BE FOUND IN REMARK 3 THE JRNL CITATION ABOVE. REMARK 4 REMARK 4 2BB8 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 : 6.0 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : H2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY ETC. REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ, 600 MHZ REMARK 210 SPECTROMETER MODEL : DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR REMARK 210 METHOD USED : DISTANCE GEOMETRY AND REMARK 210 SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 25 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATIONS REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: THREE AND FOUR-DIMENSIONAL HETERONUCLEAR NMR EXPERIMENTS 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 ASN A 8 1.91 -65.64 REMARK 500 SER A 41 144.48 -171.45 REMARK 500 ASP A 48 -172.99 -67.52 REMARK 500 ALA A 52 152.63 -44.84 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1BB8 RELATED DB: PDB DBREF 2BB8 A 3 73 UNP P22886 TNR6_ENTFA 3 73 SEQRES 1 A 71 GLU LYS ARG ARG ASP ASN ARG GLY ARG ILE LEU LYS THR SEQRES 2 A 71 GLY GLU SER GLN ARG LYS ASP GLY ARG TYR LEU TYR LYS SEQRES 3 A 71 TYR ILE ASP SER PHE GLY GLU PRO GLN PHE VAL TYR SER SEQRES 4 A 71 TRP LYS LEU VAL ALA THR ASP ARG VAL PRO ALA GLY LYS SEQRES 5 A 71 ARG ASP CYS ILE SER LEU ARG GLU LYS ILE ALA GLU LEU SEQRES 6 A 71 GLN LYS ASP ILE HIS ASP HELIX 1 1 LEU A 60 ASP A 70 1 11 SHEET 1 A 3 SER A 18 GLN A 19 0 SHEET 2 A 3 TYR A 25 ILE A 30 -1 SHEET 3 A 3 PRO A 36 SER A 41 -1 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 32 SER OG : rot 156:sc= 0.0348 USER MOD Set 1.2: A 72 HIS : no HD1:sc= -0.172 X(o=-0.14,f=-0.01) USER MOD Set 2.1: A 8 ASN :FLIP amide:sc= -8.26! C(o=-20!,f=-18!) USER MOD Set 2.2: A 19 GLN : amide:sc= -9.73! C(o=-18!,f=-33!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.106 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -148:sc= -0.22 (180deg=-1.52!) USER MOD Single : A 25 TYR OH : rot -27:sc= 1.03 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 GLN :FLIP amide:sc= -12! C(o=-17!,f=-12!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 143:sc= 0.0449 USER MOD Single : A 43 LYS NZ :NH3+ -166:sc= 0.295 (180deg=0.215) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 CYS SG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= -0.0832 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN :FLIP amide:sc= -0.178 F(o=-1.4!,f=-0.18) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 3 -16.439 11.981 11.113 1.00 3.78 N ATOM 2 CA GLU A 3 -15.175 12.682 11.488 1.00 3.27 C ATOM 3 C GLU A 3 -14.000 11.963 10.823 1.00 2.48 C ATOM 4 O GLU A 3 -13.314 12.516 9.988 1.00 2.74 O ATOM 5 CB GLU A 3 -14.996 12.684 13.029 1.00 3.95 C ATOM 6 CG GLU A 3 -16.293 12.238 13.710 1.00 4.76 C ATOM 7 CD GLU A 3 -16.225 12.571 15.199 1.00 5.62 C ATOM 8 OE1 GLU A 3 -16.424 13.727 15.535 1.00 6.12 O ATOM 9 OE2 GLU A 3 -15.975 11.667 15.978 1.00 6.08 O ATOM 0 HA GLU A 3 -15.216 13.717 11.149 1.00 3.27 H new ATOM 0 HB2 GLU A 3 -14.181 12.017 13.309 1.00 3.95 H new ATOM 0 HB3 GLU A 3 -14.722 13.682 13.370 1.00 3.95 H new ATOM 0 HG2 GLU A 3 -17.147 12.738 13.253 1.00 4.76 H new ATOM 0 HG3 GLU A 3 -16.439 11.167 13.572 1.00 4.76 H new ATOM 16 N LYS A 4 -13.762 10.731 11.188 1.00 1.89 N ATOM 17 CA LYS A 4 -12.631 9.984 10.568 1.00 1.39 C ATOM 18 C LYS A 4 -13.102 9.413 9.232 1.00 1.17 C ATOM 19 O LYS A 4 -14.279 9.229 8.999 1.00 1.27 O ATOM 20 CB LYS A 4 -12.153 8.868 11.537 1.00 1.61 C ATOM 21 CG LYS A 4 -10.719 9.175 12.074 1.00 1.79 C ATOM 22 CD LYS A 4 -10.571 8.748 13.540 1.00 2.03 C ATOM 23 CE LYS A 4 -10.454 7.232 13.627 1.00 2.24 C ATOM 24 NZ LYS A 4 -10.208 6.837 15.042 1.00 2.89 N ATOM 0 H LYS A 4 -14.298 10.213 11.884 1.00 1.89 H new ATOM 0 HA LYS A 4 -11.783 10.644 10.384 1.00 1.39 H new ATOM 0 HB2 LYS A 4 -12.848 8.783 12.372 1.00 1.61 H new ATOM 0 HB3 LYS A 4 -12.155 7.908 11.022 1.00 1.61 H new ATOM 0 HG2 LYS A 4 -9.981 8.654 11.465 1.00 1.79 H new ATOM 0 HG3 LYS A 4 -10.514 10.241 11.981 1.00 1.79 H new ATOM 0 HD2 LYS A 4 -9.689 9.216 13.977 1.00 2.03 H new ATOM 0 HD3 LYS A 4 -11.431 9.089 14.116 1.00 2.03 H new ATOM 0 HE2 LYS A 4 -11.367 6.764 13.260 1.00 2.24 H new ATOM 0 HE3 LYS A 4 -9.640 6.882 12.993 1.00 2.24 H new ATOM 0 HZ1 LYS A 4 -10.128 5.802 15.105 1.00 2.89 H new ATOM 0 HZ2 LYS A 4 -9.325 7.274 15.376 1.00 2.89 H new ATOM 0 HZ3 LYS A 4 -10.999 7.159 15.635 1.00 2.89 H new ATOM 38 N ARG A 5 -12.186 9.185 8.334 1.00 1.13 N ATOM 39 CA ARG A 5 -12.564 8.688 6.980 1.00 1.14 C ATOM 40 C ARG A 5 -12.657 7.166 6.935 1.00 0.91 C ATOM 41 O ARG A 5 -11.979 6.453 7.647 1.00 0.87 O ATOM 42 CB ARG A 5 -11.498 9.172 5.969 1.00 1.49 C ATOM 43 CG ARG A 5 -12.114 10.140 4.949 1.00 2.06 C ATOM 44 CD ARG A 5 -11.017 10.979 4.300 1.00 2.54 C ATOM 45 NE ARG A 5 -10.804 12.174 5.193 1.00 2.85 N ATOM 46 CZ ARG A 5 -10.876 13.392 4.761 1.00 3.52 C ATOM 47 NH1 ARG A 5 -11.205 13.632 3.520 1.00 3.99 N ATOM 48 NH2 ARG A 5 -10.637 14.385 5.573 1.00 4.17 N ATOM 0 H ARG A 5 -11.186 9.322 8.479 1.00 1.13 H new ATOM 0 HA ARG A 5 -13.549 9.081 6.729 1.00 1.14 H new ATOM 0 HB2 ARG A 5 -10.684 9.666 6.500 1.00 1.49 H new ATOM 0 HB3 ARG A 5 -11.067 8.316 5.450 1.00 1.49 H new ATOM 0 HG2 ARG A 5 -12.656 9.581 4.186 1.00 2.06 H new ATOM 0 HG3 ARG A 5 -12.837 10.790 5.442 1.00 2.06 H new ATOM 0 HD2 ARG A 5 -10.097 10.403 4.198 1.00 2.54 H new ATOM 0 HD3 ARG A 5 -11.310 11.292 3.298 1.00 2.54 H new ATOM 0 HE ARG A 5 -10.594 12.016 6.179 1.00 2.85 H new ATOM 0 HH11 ARG A 5 -11.406 12.858 2.887 1.00 3.99 H new ATOM 0 HH12 ARG A 5 -11.261 14.593 3.184 1.00 3.99 H new ATOM 0 HH21 ARG A 5 -10.394 14.201 6.546 1.00 4.17 H new ATOM 0 HH22 ARG A 5 -10.693 15.346 5.234 1.00 4.17 H new ATOM 62 N ARG A 6 -13.486 6.679 6.050 1.00 0.87 N ATOM 63 CA ARG A 6 -13.642 5.217 5.872 1.00 0.76 C ATOM 64 C ARG A 6 -13.882 4.942 4.389 1.00 0.72 C ATOM 65 O ARG A 6 -14.280 5.817 3.646 1.00 0.78 O ATOM 66 CB ARG A 6 -14.822 4.714 6.701 1.00 0.92 C ATOM 67 CG ARG A 6 -14.597 5.108 8.162 1.00 1.04 C ATOM 68 CD ARG A 6 -15.674 4.500 9.069 1.00 0.97 C ATOM 69 NE ARG A 6 -16.813 5.468 9.128 1.00 1.51 N ATOM 70 CZ ARG A 6 -17.823 5.266 9.923 1.00 1.92 C ATOM 71 NH1 ARG A 6 -17.808 4.260 10.754 1.00 2.25 N ATOM 72 NH2 ARG A 6 -18.836 6.088 9.911 1.00 2.69 N ATOM 0 H ARG A 6 -14.069 7.248 5.436 1.00 0.87 H new ATOM 0 HA ARG A 6 -12.745 4.697 6.207 1.00 0.76 H new ATOM 0 HB2 ARG A 6 -15.753 5.144 6.333 1.00 0.92 H new ATOM 0 HB3 ARG A 6 -14.913 3.632 6.611 1.00 0.92 H new ATOM 0 HG2 ARG A 6 -13.612 4.771 8.485 1.00 1.04 H new ATOM 0 HG3 ARG A 6 -14.609 6.194 8.255 1.00 1.04 H new ATOM 0 HD2 ARG A 6 -16.008 3.539 8.677 1.00 0.97 H new ATOM 0 HD3 ARG A 6 -15.276 4.316 10.067 1.00 0.97 H new ATOM 0 HE ARG A 6 -16.798 6.299 8.536 1.00 1.51 H new ATOM 0 HH11 ARG A 6 -17.005 3.632 10.780 1.00 2.25 H new ATOM 0 HH12 ARG A 6 -18.600 4.102 11.377 1.00 2.25 H new ATOM 0 HH21 ARG A 6 -18.836 6.888 9.279 1.00 2.69 H new ATOM 0 HH22 ARG A 6 -19.628 5.930 10.534 1.00 2.69 H new ATOM 86 N ASP A 7 -13.639 3.745 3.945 1.00 0.71 N ATOM 87 CA ASP A 7 -13.852 3.431 2.506 1.00 0.72 C ATOM 88 C ASP A 7 -15.325 3.101 2.263 1.00 0.84 C ATOM 89 O ASP A 7 -16.162 3.283 3.125 1.00 1.00 O ATOM 90 CB ASP A 7 -12.976 2.242 2.126 1.00 0.72 C ATOM 91 CG ASP A 7 -13.086 1.164 3.200 1.00 1.48 C ATOM 92 OD1 ASP A 7 -13.932 1.304 4.068 1.00 2.14 O ATOM 93 OD2 ASP A 7 -12.318 0.218 3.139 1.00 2.19 O ATOM 0 H ASP A 7 -13.302 2.969 4.515 1.00 0.71 H new ATOM 0 HA ASP A 7 -13.582 4.291 1.893 1.00 0.72 H new ATOM 0 HB2 ASP A 7 -13.287 1.842 1.161 1.00 0.72 H new ATOM 0 HB3 ASP A 7 -11.939 2.560 2.020 1.00 0.72 H new ATOM 98 N ASN A 8 -15.652 2.623 1.095 1.00 0.92 N ATOM 99 CA ASN A 8 -17.073 2.287 0.798 1.00 1.17 C ATOM 100 C ASN A 8 -17.519 1.124 1.690 1.00 1.12 C ATOM 101 O ASN A 8 -18.624 0.633 1.571 1.00 1.26 O ATOM 102 CB ASN A 8 -17.208 1.874 -0.676 1.00 1.40 C ATOM 103 CG ASN A 8 -16.275 2.722 -1.542 1.00 1.68 C ATOM 104 OD1 ASN A 8 -15.612 2.151 -2.511 1.00 2.49 O flip ATOM 105 ND2 ASN A 8 -16.147 3.912 -1.335 1.00 1.70 N flip ATOM 0 H ASN A 8 -14.997 2.450 0.333 1.00 0.92 H new ATOM 0 HA ASN A 8 -17.698 3.159 0.991 1.00 1.17 H new ATOM 0 HB2 ASN A 8 -16.965 0.818 -0.790 1.00 1.40 H new ATOM 0 HB3 ASN A 8 -18.239 2.001 -1.005 1.00 1.40 H new ATOM 0 HD21 ASN A 8 -16.666 4.357 -0.578 1.00 1.70 H new ATOM 0 HD22 ASN A 8 -15.521 4.467 -1.919 1.00 1.70 H new ATOM 112 N ARG A 9 -16.653 0.654 2.555 1.00 1.04 N ATOM 113 CA ARG A 9 -17.002 -0.510 3.425 1.00 1.13 C ATOM 114 C ARG A 9 -17.188 -0.082 4.876 1.00 1.10 C ATOM 115 O ARG A 9 -18.024 -0.615 5.579 1.00 1.66 O ATOM 116 CB ARG A 9 -15.841 -1.500 3.363 1.00 1.20 C ATOM 117 CG ARG A 9 -15.568 -1.911 1.889 1.00 1.35 C ATOM 118 CD ARG A 9 -15.834 -3.406 1.682 1.00 1.58 C ATOM 119 NE ARG A 9 -16.040 -3.663 0.233 1.00 1.94 N ATOM 120 CZ ARG A 9 -16.025 -4.883 -0.220 1.00 2.40 C ATOM 121 NH1 ARG A 9 -15.845 -5.882 0.600 1.00 2.78 N ATOM 122 NH2 ARG A 9 -16.198 -5.105 -1.493 1.00 3.12 N ATOM 0 H ARG A 9 -15.715 1.029 2.695 1.00 1.04 H new ATOM 0 HA ARG A 9 -17.935 -0.950 3.073 1.00 1.13 H new ATOM 0 HB2 ARG A 9 -14.947 -1.051 3.795 1.00 1.20 H new ATOM 0 HB3 ARG A 9 -16.074 -2.383 3.958 1.00 1.20 H new ATOM 0 HG2 ARG A 9 -16.202 -1.328 1.221 1.00 1.35 H new ATOM 0 HG3 ARG A 9 -14.535 -1.681 1.628 1.00 1.35 H new ATOM 0 HD2 ARG A 9 -14.994 -3.993 2.053 1.00 1.58 H new ATOM 0 HD3 ARG A 9 -16.713 -3.714 2.248 1.00 1.58 H new ATOM 0 HE ARG A 9 -16.193 -2.883 -0.407 1.00 1.94 H new ATOM 0 HH11 ARG A 9 -15.716 -5.707 1.597 1.00 2.78 H new ATOM 0 HH12 ARG A 9 -15.833 -6.838 0.244 1.00 2.78 H new ATOM 0 HH21 ARG A 9 -16.345 -4.323 -2.132 1.00 3.12 H new ATOM 0 HH22 ARG A 9 -16.187 -6.060 -1.850 1.00 3.12 H new ATOM 136 N GLY A 10 -16.405 0.853 5.336 1.00 0.81 N ATOM 137 CA GLY A 10 -16.507 1.301 6.760 1.00 0.81 C ATOM 138 C GLY A 10 -15.160 1.057 7.445 1.00 0.73 C ATOM 139 O GLY A 10 -15.029 1.189 8.645 1.00 0.78 O ATOM 0 H GLY A 10 -15.692 1.332 4.785 1.00 0.81 H new ATOM 0 HA2 GLY A 10 -16.769 2.358 6.806 1.00 0.81 H new ATOM 0 HA3 GLY A 10 -17.297 0.754 7.273 1.00 0.81 H new ATOM 143 N ARG A 11 -14.153 0.702 6.684 1.00 0.69 N ATOM 144 CA ARG A 11 -12.813 0.448 7.290 1.00 0.66 C ATOM 145 C ARG A 11 -12.096 1.773 7.484 1.00 0.54 C ATOM 146 O ARG A 11 -12.097 2.614 6.618 1.00 0.56 O ATOM 147 CB ARG A 11 -11.949 -0.396 6.359 1.00 0.79 C ATOM 148 CG ARG A 11 -12.584 -1.769 6.111 1.00 0.92 C ATOM 149 CD ARG A 11 -11.532 -2.739 5.527 1.00 1.14 C ATOM 150 NE ARG A 11 -11.981 -3.126 4.142 1.00 1.03 N ATOM 151 CZ ARG A 11 -12.283 -4.342 3.819 1.00 1.62 C ATOM 152 NH1 ARG A 11 -12.295 -5.279 4.728 1.00 2.44 N ATOM 153 NH2 ARG A 11 -12.590 -4.629 2.584 1.00 2.11 N ATOM 0 H ARG A 11 -14.203 0.578 5.673 1.00 0.69 H new ATOM 0 HA ARG A 11 -12.963 -0.072 8.236 1.00 0.66 H new ATOM 0 HB2 ARG A 11 -11.817 0.124 5.410 1.00 0.79 H new ATOM 0 HB3 ARG A 11 -10.958 -0.523 6.794 1.00 0.79 H new ATOM 0 HG2 ARG A 11 -12.982 -2.169 7.044 1.00 0.92 H new ATOM 0 HG3 ARG A 11 -13.423 -1.672 5.422 1.00 0.92 H new ATOM 0 HD2 ARG A 11 -10.552 -2.263 5.492 1.00 1.14 H new ATOM 0 HD3 ARG A 11 -11.435 -3.623 6.158 1.00 1.14 H new ATOM 0 HE ARG A 11 -12.050 -2.399 3.429 1.00 1.03 H new ATOM 0 HH11 ARG A 11 -12.066 -5.053 5.696 1.00 2.44 H new ATOM 0 HH12 ARG A 11 -12.534 -6.237 4.470 1.00 2.44 H new ATOM 0 HH21 ARG A 11 -12.592 -3.895 1.875 1.00 2.11 H new ATOM 0 HH22 ARG A 11 -12.828 -5.587 2.327 1.00 2.11 H new ATOM 167 N ILE A 12 -11.476 1.962 8.607 1.00 0.55 N ATOM 168 CA ILE A 12 -10.758 3.240 8.853 1.00 0.53 C ATOM 169 C ILE A 12 -9.365 3.178 8.218 1.00 0.49 C ATOM 170 O ILE A 12 -8.452 2.595 8.762 1.00 0.56 O ATOM 171 CB ILE A 12 -10.633 3.437 10.373 1.00 0.68 C ATOM 172 CG1 ILE A 12 -12.072 3.335 11.017 1.00 0.81 C ATOM 173 CG2 ILE A 12 -9.895 4.783 10.673 1.00 0.77 C ATOM 174 CD1 ILE A 12 -12.558 4.642 11.654 1.00 1.22 C ATOM 0 H ILE A 12 -11.434 1.286 9.370 1.00 0.55 H new ATOM 0 HA ILE A 12 -11.305 4.073 8.412 1.00 0.53 H new ATOM 0 HB ILE A 12 -10.024 2.656 10.828 1.00 0.68 H new ATOM 0 HG12 ILE A 12 -12.783 3.029 10.249 1.00 0.81 H new ATOM 0 HG13 ILE A 12 -12.066 2.552 11.775 1.00 0.81 H new ATOM 0 HG21 ILE A 12 -9.809 4.918 11.751 1.00 0.77 H new ATOM 0 HG22 ILE A 12 -8.900 4.759 10.230 1.00 0.77 H new ATOM 0 HG23 ILE A 12 -10.462 5.611 10.248 1.00 0.77 H new ATOM 0 HD11 ILE A 12 -13.553 4.494 12.075 1.00 1.22 H new ATOM 0 HD12 ILE A 12 -11.870 4.939 12.445 1.00 1.22 H new ATOM 0 HD13 ILE A 12 -12.598 5.424 10.895 1.00 1.22 H new ATOM 186 N LEU A 13 -9.192 3.781 7.071 1.00 0.46 N ATOM 187 CA LEU A 13 -7.847 3.760 6.409 1.00 0.48 C ATOM 188 C LEU A 13 -6.997 4.908 6.962 1.00 0.53 C ATOM 189 O LEU A 13 -7.506 5.904 7.436 1.00 0.63 O ATOM 190 CB LEU A 13 -7.952 3.846 4.861 1.00 0.55 C ATOM 191 CG LEU A 13 -9.202 4.673 4.380 1.00 0.88 C ATOM 192 CD1 LEU A 13 -8.800 6.035 3.748 1.00 1.65 C ATOM 193 CD2 LEU A 13 -10.011 3.840 3.357 1.00 1.49 C ATOM 0 H LEU A 13 -9.918 4.286 6.563 1.00 0.46 H new ATOM 0 HA LEU A 13 -7.370 2.806 6.634 1.00 0.48 H new ATOM 0 HB2 LEU A 13 -7.045 4.303 4.465 1.00 0.55 H new ATOM 0 HB3 LEU A 13 -8.008 2.839 4.449 1.00 0.55 H new ATOM 0 HG LEU A 13 -9.812 4.889 5.257 1.00 0.88 H new ATOM 0 HD11 LEU A 13 -9.697 6.568 3.432 1.00 1.65 H new ATOM 0 HD12 LEU A 13 -8.263 6.633 4.484 1.00 1.65 H new ATOM 0 HD13 LEU A 13 -8.158 5.860 2.884 1.00 1.65 H new ATOM 0 HD21 LEU A 13 -10.876 4.413 3.024 1.00 1.49 H new ATOM 0 HD22 LEU A 13 -9.380 3.604 2.500 1.00 1.49 H new ATOM 0 HD23 LEU A 13 -10.347 2.915 3.825 1.00 1.49 H new ATOM 205 N LYS A 14 -5.700 4.740 6.955 1.00 0.55 N ATOM 206 CA LYS A 14 -4.793 5.774 7.538 1.00 0.68 C ATOM 207 C LYS A 14 -4.333 6.812 6.507 1.00 0.66 C ATOM 208 O LYS A 14 -4.717 6.799 5.357 1.00 0.57 O ATOM 209 CB LYS A 14 -3.578 5.058 8.125 1.00 0.81 C ATOM 210 CG LYS A 14 -4.049 3.770 8.824 1.00 0.97 C ATOM 211 CD LYS A 14 -3.020 3.328 9.872 1.00 1.53 C ATOM 212 CE LYS A 14 -3.016 4.299 11.076 1.00 1.50 C ATOM 213 NZ LYS A 14 -3.313 3.536 12.319 1.00 2.28 N ATOM 0 H LYS A 14 -5.226 3.924 6.567 1.00 0.55 H new ATOM 0 HA LYS A 14 -5.344 6.320 8.304 1.00 0.68 H new ATOM 0 HB2 LYS A 14 -2.864 4.820 7.337 1.00 0.81 H new ATOM 0 HB3 LYS A 14 -3.065 5.706 8.835 1.00 0.81 H new ATOM 0 HG2 LYS A 14 -5.015 3.939 9.301 1.00 0.97 H new ATOM 0 HG3 LYS A 14 -4.191 2.979 8.087 1.00 0.97 H new ATOM 0 HD2 LYS A 14 -3.251 2.319 10.213 1.00 1.53 H new ATOM 0 HD3 LYS A 14 -2.027 3.293 9.423 1.00 1.53 H new ATOM 0 HE2 LYS A 14 -2.047 4.791 11.159 1.00 1.50 H new ATOM 0 HE3 LYS A 14 -3.759 5.083 10.929 1.00 1.50 H new ATOM 0 HZ1 LYS A 14 -3.312 4.184 13.133 1.00 2.28 H new ATOM 0 HZ2 LYS A 14 -4.247 3.087 12.236 1.00 2.28 H new ATOM 0 HZ3 LYS A 14 -2.588 2.804 12.458 1.00 2.28 H new ATOM 227 N THR A 15 -3.507 7.718 6.958 1.00 0.78 N ATOM 228 CA THR A 15 -2.972 8.808 6.088 1.00 0.80 C ATOM 229 C THR A 15 -2.402 8.244 4.777 1.00 0.72 C ATOM 230 O THR A 15 -1.841 7.168 4.742 1.00 0.76 O ATOM 231 CB THR A 15 -1.854 9.531 6.866 1.00 0.96 C ATOM 232 OG1 THR A 15 -2.162 9.497 8.253 1.00 1.80 O ATOM 233 CG2 THR A 15 -1.736 10.994 6.412 1.00 1.28 C ATOM 0 H THR A 15 -3.171 7.749 7.921 1.00 0.78 H new ATOM 0 HA THR A 15 -3.779 9.495 5.832 1.00 0.80 H new ATOM 0 HB THR A 15 -0.907 9.028 6.673 1.00 0.96 H new ATOM 0 HG1 THR A 15 -1.455 9.953 8.756 1.00 1.80 H new ATOM 0 HG21 THR A 15 -0.942 11.486 6.973 1.00 1.28 H new ATOM 0 HG22 THR A 15 -1.503 11.027 5.348 1.00 1.28 H new ATOM 0 HG23 THR A 15 -2.680 11.508 6.593 1.00 1.28 H new ATOM 241 N GLY A 16 -2.516 8.990 3.707 1.00 0.66 N ATOM 242 CA GLY A 16 -1.956 8.535 2.399 1.00 0.63 C ATOM 243 C GLY A 16 -2.885 7.520 1.727 1.00 0.56 C ATOM 244 O GLY A 16 -3.163 7.615 0.549 1.00 0.62 O ATOM 0 H GLY A 16 -2.976 9.900 3.684 1.00 0.66 H new ATOM 0 HA2 GLY A 16 -1.813 9.393 1.742 1.00 0.63 H new ATOM 0 HA3 GLY A 16 -0.975 8.087 2.556 1.00 0.63 H new ATOM 248 N GLU A 17 -3.364 6.548 2.451 1.00 0.53 N ATOM 249 CA GLU A 17 -4.266 5.541 1.824 1.00 0.50 C ATOM 250 C GLU A 17 -5.494 6.251 1.245 1.00 0.53 C ATOM 251 O GLU A 17 -5.937 7.260 1.754 1.00 0.64 O ATOM 252 CB GLU A 17 -4.698 4.521 2.888 1.00 0.53 C ATOM 253 CG GLU A 17 -3.603 3.439 3.067 1.00 0.53 C ATOM 254 CD GLU A 17 -3.548 2.945 4.522 1.00 1.22 C ATOM 255 OE1 GLU A 17 -4.159 3.566 5.374 1.00 1.88 O ATOM 256 OE2 GLU A 17 -2.882 1.951 4.757 1.00 1.94 O ATOM 0 H GLU A 17 -3.172 6.407 3.443 1.00 0.53 H new ATOM 0 HA GLU A 17 -3.744 5.022 1.020 1.00 0.50 H new ATOM 0 HB2 GLU A 17 -4.878 5.028 3.836 1.00 0.53 H new ATOM 0 HB3 GLU A 17 -5.637 4.053 2.594 1.00 0.53 H new ATOM 0 HG2 GLU A 17 -3.804 2.599 2.402 1.00 0.53 H new ATOM 0 HG3 GLU A 17 -2.634 3.847 2.781 1.00 0.53 H new ATOM 263 N SER A 18 -6.041 5.732 0.178 1.00 0.47 N ATOM 264 CA SER A 18 -7.236 6.376 -0.440 1.00 0.52 C ATOM 265 C SER A 18 -8.008 5.330 -1.253 1.00 0.47 C ATOM 266 O SER A 18 -7.444 4.358 -1.715 1.00 0.49 O ATOM 267 CB SER A 18 -6.779 7.522 -1.351 1.00 0.59 C ATOM 268 OG SER A 18 -7.798 8.511 -1.403 1.00 1.42 O ATOM 0 H SER A 18 -5.711 4.889 -0.292 1.00 0.47 H new ATOM 0 HA SER A 18 -7.887 6.777 0.336 1.00 0.52 H new ATOM 0 HB2 SER A 18 -5.853 7.956 -0.973 1.00 0.59 H new ATOM 0 HB3 SER A 18 -6.569 7.145 -2.352 1.00 0.59 H new ATOM 0 HG SER A 18 -7.510 9.247 -1.983 1.00 1.42 H new ATOM 274 N GLN A 19 -9.296 5.515 -1.421 1.00 0.51 N ATOM 275 CA GLN A 19 -10.117 4.523 -2.190 1.00 0.50 C ATOM 276 C GLN A 19 -10.556 5.103 -3.539 1.00 0.55 C ATOM 277 O GLN A 19 -10.912 6.259 -3.651 1.00 0.76 O ATOM 278 CB GLN A 19 -11.363 4.173 -1.380 1.00 0.69 C ATOM 279 CG GLN A 19 -12.206 3.168 -2.165 1.00 1.00 C ATOM 280 CD GLN A 19 -13.304 2.614 -1.264 1.00 1.58 C ATOM 281 OE1 GLN A 19 -13.943 3.353 -0.541 1.00 2.37 O ATOM 282 NE2 GLN A 19 -13.551 1.333 -1.268 1.00 1.79 N ATOM 0 H GLN A 19 -9.817 6.313 -1.058 1.00 0.51 H new ATOM 0 HA GLN A 19 -9.509 3.636 -2.368 1.00 0.50 H new ATOM 0 HB2 GLN A 19 -11.078 3.752 -0.416 1.00 0.69 H new ATOM 0 HB3 GLN A 19 -11.944 5.073 -1.176 1.00 0.69 H new ATOM 0 HG2 GLN A 19 -12.646 3.649 -3.039 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -11.577 2.357 -2.531 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -13.015 0.712 -1.875 1.00 1.79 H new ATOM 0 HE22 GLN A 19 -14.280 0.952 -0.665 1.00 1.79 H new ATOM 291 N ARG A 20 -10.546 4.287 -4.565 1.00 0.47 N ATOM 292 CA ARG A 20 -10.978 4.748 -5.922 1.00 0.64 C ATOM 293 C ARG A 20 -12.449 4.383 -6.148 1.00 0.70 C ATOM 294 O ARG A 20 -13.046 3.681 -5.358 1.00 0.71 O ATOM 295 CB ARG A 20 -10.114 4.065 -6.981 1.00 0.67 C ATOM 296 CG ARG A 20 -8.654 4.517 -6.822 1.00 1.00 C ATOM 297 CD ARG A 20 -7.904 4.344 -8.144 1.00 1.06 C ATOM 298 NE ARG A 20 -8.174 5.512 -9.028 1.00 1.57 N ATOM 299 CZ ARG A 20 -7.384 5.760 -10.036 1.00 1.91 C ATOM 300 NH1 ARG A 20 -6.374 4.974 -10.280 1.00 2.24 N ATOM 301 NH2 ARG A 20 -7.607 6.792 -10.802 1.00 2.57 N ATOM 0 H ARG A 20 -10.254 3.311 -4.519 1.00 0.47 H new ATOM 0 HA ARG A 20 -10.863 5.830 -5.994 1.00 0.64 H new ATOM 0 HB2 ARG A 20 -10.184 2.982 -6.879 1.00 0.67 H new ATOM 0 HB3 ARG A 20 -10.477 4.315 -7.978 1.00 0.67 H new ATOM 0 HG2 ARG A 20 -8.620 5.561 -6.509 1.00 1.00 H new ATOM 0 HG3 ARG A 20 -8.168 3.934 -6.040 1.00 1.00 H new ATOM 0 HD2 ARG A 20 -6.834 4.256 -7.958 1.00 1.06 H new ATOM 0 HD3 ARG A 20 -8.219 3.423 -8.635 1.00 1.06 H new ATOM 0 HE ARG A 20 -8.975 6.117 -8.846 1.00 1.57 H new ATOM 0 HH11 ARG A 20 -6.201 4.165 -9.683 1.00 2.24 H new ATOM 0 HH12 ARG A 20 -5.756 5.167 -11.068 1.00 2.24 H new ATOM 0 HH21 ARG A 20 -8.399 7.406 -10.613 1.00 2.57 H new ATOM 0 HH22 ARG A 20 -6.989 6.985 -11.590 1.00 2.57 H new ATOM 315 N LYS A 21 -13.044 4.843 -7.222 1.00 0.85 N ATOM 316 CA LYS A 21 -14.476 4.495 -7.466 1.00 0.99 C ATOM 317 C LYS A 21 -14.561 3.010 -7.821 1.00 0.87 C ATOM 318 O LYS A 21 -15.601 2.393 -7.707 1.00 0.97 O ATOM 319 CB LYS A 21 -15.089 5.322 -8.627 1.00 1.20 C ATOM 320 CG LYS A 21 -14.279 6.611 -8.891 1.00 1.69 C ATOM 321 CD LYS A 21 -13.243 6.379 -10.009 1.00 2.24 C ATOM 322 CE LYS A 21 -12.866 7.719 -10.629 1.00 2.93 C ATOM 323 NZ LYS A 21 -14.085 8.348 -11.219 1.00 3.59 N ATOM 0 H LYS A 21 -12.608 5.435 -7.929 1.00 0.85 H new ATOM 0 HA LYS A 21 -15.039 4.722 -6.561 1.00 0.99 H new ATOM 0 HB2 LYS A 21 -15.116 4.716 -9.533 1.00 1.20 H new ATOM 0 HB3 LYS A 21 -16.120 5.581 -8.386 1.00 1.20 H new ATOM 0 HG2 LYS A 21 -14.953 7.419 -9.174 1.00 1.69 H new ATOM 0 HG3 LYS A 21 -13.773 6.923 -7.977 1.00 1.69 H new ATOM 0 HD2 LYS A 21 -12.357 5.890 -9.604 1.00 2.24 H new ATOM 0 HD3 LYS A 21 -13.654 5.715 -10.770 1.00 2.24 H new ATOM 0 HE2 LYS A 21 -12.434 8.374 -9.873 1.00 2.93 H new ATOM 0 HE3 LYS A 21 -12.107 7.577 -11.398 1.00 2.93 H new ATOM 0 HZ1 LYS A 21 -13.817 8.910 -12.052 1.00 3.59 H new ATOM 0 HZ2 LYS A 21 -14.756 7.606 -11.503 1.00 3.59 H new ATOM 0 HZ3 LYS A 21 -14.532 8.967 -10.513 1.00 3.59 H new ATOM 337 N ASP A 22 -13.481 2.444 -8.284 1.00 0.72 N ATOM 338 CA ASP A 22 -13.510 1.013 -8.679 1.00 0.67 C ATOM 339 C ASP A 22 -13.382 0.152 -7.427 1.00 0.63 C ATOM 340 O ASP A 22 -13.706 -1.017 -7.436 1.00 0.77 O ATOM 341 CB ASP A 22 -12.342 0.729 -9.623 1.00 0.63 C ATOM 342 CG ASP A 22 -12.437 1.643 -10.845 1.00 1.06 C ATOM 343 OD1 ASP A 22 -13.520 1.757 -11.392 1.00 1.78 O ATOM 344 OD2 ASP A 22 -11.423 2.216 -11.209 1.00 1.67 O ATOM 0 H ASP A 22 -12.583 2.912 -8.405 1.00 0.72 H new ATOM 0 HA ASP A 22 -14.447 0.783 -9.186 1.00 0.67 H new ATOM 0 HB2 ASP A 22 -11.396 0.892 -9.107 1.00 0.63 H new ATOM 0 HB3 ASP A 22 -12.359 -0.315 -9.935 1.00 0.63 H new ATOM 349 N GLY A 23 -12.945 0.732 -6.337 1.00 0.56 N ATOM 350 CA GLY A 23 -12.827 -0.037 -5.059 1.00 0.54 C ATOM 351 C GLY A 23 -11.363 -0.339 -4.741 1.00 0.44 C ATOM 352 O GLY A 23 -10.992 -0.463 -3.591 1.00 0.44 O ATOM 0 H GLY A 23 -12.663 1.710 -6.277 1.00 0.56 H new ATOM 0 HA2 GLY A 23 -13.271 0.534 -4.243 1.00 0.54 H new ATOM 0 HA3 GLY A 23 -13.387 -0.969 -5.137 1.00 0.54 H new ATOM 356 N ARG A 24 -10.519 -0.467 -5.729 1.00 0.39 N ATOM 357 CA ARG A 24 -9.096 -0.771 -5.415 1.00 0.34 C ATOM 358 C ARG A 24 -8.520 0.338 -4.545 1.00 0.33 C ATOM 359 O ARG A 24 -8.784 1.507 -4.745 1.00 0.40 O ATOM 360 CB ARG A 24 -8.263 -0.905 -6.691 1.00 0.38 C ATOM 361 CG ARG A 24 -8.568 0.240 -7.655 1.00 0.49 C ATOM 362 CD ARG A 24 -7.555 0.236 -8.824 1.00 0.54 C ATOM 363 NE ARG A 24 -8.266 -0.157 -10.072 1.00 1.33 N ATOM 364 CZ ARG A 24 -7.662 -0.063 -11.222 1.00 1.64 C ATOM 365 NH1 ARG A 24 -6.409 0.300 -11.273 1.00 1.52 N ATOM 366 NH2 ARG A 24 -8.303 -0.353 -12.321 1.00 2.59 N ATOM 0 H ARG A 24 -10.747 -0.376 -6.719 1.00 0.39 H new ATOM 0 HA ARG A 24 -9.059 -1.721 -4.882 1.00 0.34 H new ATOM 0 HB2 ARG A 24 -7.202 -0.904 -6.441 1.00 0.38 H new ATOM 0 HB3 ARG A 24 -8.476 -1.859 -7.172 1.00 0.38 H new ATOM 0 HG2 ARG A 24 -9.582 0.139 -8.042 1.00 0.49 H new ATOM 0 HG3 ARG A 24 -8.522 1.192 -7.127 1.00 0.49 H new ATOM 0 HD2 ARG A 24 -7.107 1.223 -8.939 1.00 0.54 H new ATOM 0 HD3 ARG A 24 -6.742 -0.460 -8.617 1.00 0.54 H new ATOM 0 HE ARG A 24 -9.226 -0.500 -10.026 1.00 1.33 H new ATOM 0 HH11 ARG A 24 -5.903 0.510 -10.412 1.00 1.52 H new ATOM 0 HH12 ARG A 24 -5.936 0.374 -12.173 1.00 1.52 H new ATOM 0 HH21 ARG A 24 -9.277 -0.653 -12.279 1.00 2.59 H new ATOM 0 HH22 ARG A 24 -7.830 -0.279 -13.222 1.00 2.59 H new ATOM 380 N TYR A 25 -7.742 -0.029 -3.570 1.00 0.31 N ATOM 381 CA TYR A 25 -7.145 0.981 -2.665 1.00 0.33 C ATOM 382 C TYR A 25 -5.904 1.596 -3.322 1.00 0.36 C ATOM 383 O TYR A 25 -5.459 1.162 -4.369 1.00 0.41 O ATOM 384 CB TYR A 25 -6.761 0.296 -1.359 1.00 0.38 C ATOM 385 CG TYR A 25 -8.002 -0.226 -0.670 1.00 0.37 C ATOM 386 CD1 TYR A 25 -8.927 0.670 -0.122 1.00 0.43 C ATOM 387 CD2 TYR A 25 -8.225 -1.607 -0.574 1.00 0.40 C ATOM 388 CE1 TYR A 25 -10.074 0.186 0.519 1.00 0.49 C ATOM 389 CE2 TYR A 25 -9.370 -2.089 0.068 1.00 0.44 C ATOM 390 CZ TYR A 25 -10.295 -1.193 0.615 1.00 0.48 C ATOM 391 OH TYR A 25 -11.424 -1.670 1.251 1.00 0.57 O ATOM 0 H TYR A 25 -7.493 -0.996 -3.361 1.00 0.31 H new ATOM 0 HA TYR A 25 -7.863 1.777 -2.466 1.00 0.33 H new ATOM 0 HB2 TYR A 25 -6.072 -0.525 -1.557 1.00 0.38 H new ATOM 0 HB3 TYR A 25 -6.241 0.999 -0.708 1.00 0.38 H new ATOM 0 HD1 TYR A 25 -8.756 1.734 -0.193 1.00 0.43 H new ATOM 0 HD2 TYR A 25 -7.512 -2.299 -0.996 1.00 0.40 H new ATOM 0 HE1 TYR A 25 -10.789 0.877 0.940 1.00 0.49 H new ATOM 0 HE2 TYR A 25 -9.540 -3.153 0.142 1.00 0.44 H new ATOM 0 HH TYR A 25 -11.723 -1.018 1.919 1.00 0.57 H new ATOM 401 N LEU A 26 -5.358 2.616 -2.716 1.00 0.38 N ATOM 402 CA LEU A 26 -4.161 3.296 -3.286 1.00 0.43 C ATOM 403 C LEU A 26 -3.365 3.944 -2.146 1.00 0.42 C ATOM 404 O LEU A 26 -3.912 4.627 -1.303 1.00 0.48 O ATOM 405 CB LEU A 26 -4.660 4.373 -4.272 1.00 0.50 C ATOM 406 CG LEU A 26 -3.553 5.405 -4.641 1.00 0.64 C ATOM 407 CD1 LEU A 26 -2.722 4.919 -5.829 1.00 1.44 C ATOM 408 CD2 LEU A 26 -4.210 6.743 -4.998 1.00 1.30 C ATOM 0 H LEU A 26 -5.696 3.011 -1.839 1.00 0.38 H new ATOM 0 HA LEU A 26 -3.514 2.589 -3.804 1.00 0.43 H new ATOM 0 HB2 LEU A 26 -5.019 3.890 -5.181 1.00 0.50 H new ATOM 0 HB3 LEU A 26 -5.509 4.897 -3.833 1.00 0.50 H new ATOM 0 HG LEU A 26 -2.892 5.524 -3.783 1.00 0.64 H new ATOM 0 HD11 LEU A 26 -1.957 5.659 -6.065 1.00 1.44 H new ATOM 0 HD12 LEU A 26 -2.245 3.972 -5.576 1.00 1.44 H new ATOM 0 HD13 LEU A 26 -3.371 4.779 -6.694 1.00 1.44 H new ATOM 0 HD21 LEU A 26 -3.439 7.469 -5.257 1.00 1.30 H new ATOM 0 HD22 LEU A 26 -4.879 6.605 -5.848 1.00 1.30 H new ATOM 0 HD23 LEU A 26 -4.780 7.108 -4.143 1.00 1.30 H new ATOM 420 N TYR A 27 -2.068 3.770 -2.148 1.00 0.37 N ATOM 421 CA TYR A 27 -1.203 4.401 -1.105 1.00 0.38 C ATOM 422 C TYR A 27 -0.001 5.031 -1.806 1.00 0.36 C ATOM 423 O TYR A 27 0.262 4.757 -2.960 1.00 0.41 O ATOM 424 CB TYR A 27 -0.730 3.345 -0.103 1.00 0.41 C ATOM 425 CG TYR A 27 0.199 3.982 0.910 1.00 0.44 C ATOM 426 CD1 TYR A 27 -0.282 4.973 1.776 1.00 0.48 C ATOM 427 CD2 TYR A 27 1.536 3.567 1.000 1.00 0.45 C ATOM 428 CE1 TYR A 27 0.570 5.548 2.727 1.00 0.52 C ATOM 429 CE2 TYR A 27 2.386 4.150 1.952 1.00 0.49 C ATOM 430 CZ TYR A 27 1.902 5.138 2.813 1.00 0.52 C ATOM 431 OH TYR A 27 2.738 5.706 3.752 1.00 0.57 O ATOM 0 H TYR A 27 -1.565 3.210 -2.837 1.00 0.37 H new ATOM 0 HA TYR A 27 -1.764 5.160 -0.560 1.00 0.38 H new ATOM 0 HB2 TYR A 27 -1.587 2.901 0.404 1.00 0.41 H new ATOM 0 HB3 TYR A 27 -0.216 2.538 -0.626 1.00 0.41 H new ATOM 0 HD1 TYR A 27 -1.311 5.294 1.710 1.00 0.48 H new ATOM 0 HD2 TYR A 27 1.910 2.800 0.338 1.00 0.45 H new ATOM 0 HE1 TYR A 27 0.196 6.310 3.395 1.00 0.52 H new ATOM 0 HE2 TYR A 27 3.417 3.834 2.019 1.00 0.49 H new ATOM 0 HH TYR A 27 3.630 5.308 3.679 1.00 0.57 H new ATOM 441 N LYS A 28 0.721 5.885 -1.131 1.00 0.35 N ATOM 442 CA LYS A 28 1.902 6.550 -1.765 1.00 0.36 C ATOM 443 C LYS A 28 3.100 6.463 -0.820 1.00 0.38 C ATOM 444 O LYS A 28 2.979 6.648 0.374 1.00 0.42 O ATOM 445 CB LYS A 28 1.557 8.021 -2.023 1.00 0.42 C ATOM 446 CG LYS A 28 2.717 8.734 -2.759 1.00 0.52 C ATOM 447 CD LYS A 28 2.739 10.218 -2.376 1.00 0.80 C ATOM 448 CE LYS A 28 3.956 10.887 -3.008 1.00 0.87 C ATOM 449 NZ LYS A 28 4.147 12.237 -2.411 1.00 1.70 N ATOM 0 H LYS A 28 0.545 6.153 -0.163 1.00 0.35 H new ATOM 0 HA LYS A 28 2.150 6.057 -2.705 1.00 0.36 H new ATOM 0 HB2 LYS A 28 0.647 8.087 -2.619 1.00 0.42 H new ATOM 0 HB3 LYS A 28 1.356 8.524 -1.077 1.00 0.42 H new ATOM 0 HG2 LYS A 28 3.667 8.267 -2.498 1.00 0.52 H new ATOM 0 HG3 LYS A 28 2.595 8.629 -3.837 1.00 0.52 H new ATOM 0 HD2 LYS A 28 1.825 10.706 -2.715 1.00 0.80 H new ATOM 0 HD3 LYS A 28 2.774 10.325 -1.292 1.00 0.80 H new ATOM 0 HE2 LYS A 28 4.845 10.277 -2.846 1.00 0.87 H new ATOM 0 HE3 LYS A 28 3.819 10.971 -4.086 1.00 0.87 H new ATOM 0 HZ1 LYS A 28 4.977 12.693 -2.842 1.00 1.70 H new ATOM 0 HZ2 LYS A 28 3.302 12.817 -2.588 1.00 1.70 H new ATOM 0 HZ3 LYS A 28 4.296 12.145 -1.386 1.00 1.70 H new ATOM 463 N TYR A 29 4.267 6.198 -1.351 1.00 0.41 N ATOM 464 CA TYR A 29 5.486 6.114 -0.486 1.00 0.49 C ATOM 465 C TYR A 29 6.691 6.673 -1.253 1.00 0.52 C ATOM 466 O TYR A 29 6.626 6.889 -2.447 1.00 0.57 O ATOM 467 CB TYR A 29 5.737 4.652 -0.089 1.00 0.52 C ATOM 468 CG TYR A 29 6.344 3.886 -1.244 1.00 0.47 C ATOM 469 CD1 TYR A 29 5.544 3.494 -2.323 1.00 0.48 C ATOM 470 CD2 TYR A 29 7.708 3.570 -1.230 1.00 0.48 C ATOM 471 CE1 TYR A 29 6.111 2.788 -3.390 1.00 0.51 C ATOM 472 CE2 TYR A 29 8.274 2.864 -2.295 1.00 0.48 C ATOM 473 CZ TYR A 29 7.475 2.471 -3.376 1.00 0.50 C ATOM 474 OH TYR A 29 8.033 1.774 -4.428 1.00 0.58 O ATOM 0 H TYR A 29 4.430 6.036 -2.345 1.00 0.41 H new ATOM 0 HA TYR A 29 5.337 6.702 0.420 1.00 0.49 H new ATOM 0 HB2 TYR A 29 6.404 4.612 0.772 1.00 0.52 H new ATOM 0 HB3 TYR A 29 4.799 4.185 0.212 1.00 0.52 H new ATOM 0 HD1 TYR A 29 4.491 3.736 -2.332 1.00 0.48 H new ATOM 0 HD2 TYR A 29 8.323 3.872 -0.395 1.00 0.48 H new ATOM 0 HE1 TYR A 29 5.496 2.487 -4.225 1.00 0.51 H new ATOM 0 HE2 TYR A 29 9.326 2.622 -2.284 1.00 0.48 H new ATOM 0 HH TYR A 29 8.989 1.638 -4.260 1.00 0.58 H new ATOM 484 N ILE A 30 7.790 6.911 -0.577 1.00 0.57 N ATOM 485 CA ILE A 30 9.000 7.463 -1.268 1.00 0.64 C ATOM 486 C ILE A 30 10.014 6.347 -1.518 1.00 0.66 C ATOM 487 O ILE A 30 10.231 5.490 -0.686 1.00 0.71 O ATOM 488 CB ILE A 30 9.651 8.542 -0.390 1.00 0.77 C ATOM 489 CG1 ILE A 30 8.591 9.556 0.090 1.00 0.94 C ATOM 490 CG2 ILE A 30 10.748 9.272 -1.184 1.00 0.92 C ATOM 491 CD1 ILE A 30 8.089 10.446 -1.064 1.00 1.13 C ATOM 0 H ILE A 30 7.902 6.747 0.423 1.00 0.57 H new ATOM 0 HA ILE A 30 8.693 7.897 -2.220 1.00 0.64 H new ATOM 0 HB ILE A 30 10.097 8.061 0.481 1.00 0.77 H new ATOM 0 HG12 ILE A 30 7.749 9.021 0.530 1.00 0.94 H new ATOM 0 HG13 ILE A 30 9.016 10.182 0.874 1.00 0.94 H new ATOM 0 HG21 ILE A 30 11.205 10.036 -0.555 1.00 0.92 H new ATOM 0 HG22 ILE A 30 11.508 8.556 -1.496 1.00 0.92 H new ATOM 0 HG23 ILE A 30 10.309 9.742 -2.064 1.00 0.92 H new ATOM 0 HD11 ILE A 30 7.344 11.146 -0.686 1.00 1.13 H new ATOM 0 HD12 ILE A 30 8.927 11.000 -1.487 1.00 1.13 H new ATOM 0 HD13 ILE A 30 7.640 9.821 -1.837 1.00 1.13 H new ATOM 503 N ASP A 31 10.639 6.353 -2.669 1.00 0.70 N ATOM 504 CA ASP A 31 11.642 5.298 -2.990 1.00 0.79 C ATOM 505 C ASP A 31 13.030 5.722 -2.491 1.00 0.92 C ATOM 506 O ASP A 31 13.192 6.754 -1.871 1.00 0.94 O ATOM 507 CB ASP A 31 11.683 5.098 -4.502 1.00 0.88 C ATOM 508 CG ASP A 31 10.280 4.785 -5.016 1.00 1.17 C ATOM 509 OD1 ASP A 31 9.329 5.149 -4.345 1.00 1.89 O ATOM 510 OD2 ASP A 31 10.182 4.194 -6.077 1.00 1.73 O ATOM 0 H ASP A 31 10.495 7.048 -3.402 1.00 0.70 H new ATOM 0 HA ASP A 31 11.360 4.367 -2.498 1.00 0.79 H new ATOM 0 HB2 ASP A 31 12.067 5.995 -4.987 1.00 0.88 H new ATOM 0 HB3 ASP A 31 12.363 4.284 -4.753 1.00 0.88 H new ATOM 515 N SER A 32 14.031 4.928 -2.764 1.00 1.08 N ATOM 516 CA SER A 32 15.419 5.266 -2.323 1.00 1.26 C ATOM 517 C SER A 32 15.966 6.425 -3.136 1.00 1.27 C ATOM 518 O SER A 32 17.037 6.931 -2.862 1.00 1.45 O ATOM 519 CB SER A 32 16.322 4.037 -2.495 1.00 1.42 C ATOM 520 OG SER A 32 16.290 3.268 -1.309 1.00 2.13 O ATOM 0 H SER A 32 13.947 4.051 -3.278 1.00 1.08 H new ATOM 0 HA SER A 32 15.396 5.559 -1.273 1.00 1.26 H new ATOM 0 HB2 SER A 32 15.984 3.438 -3.341 1.00 1.42 H new ATOM 0 HB3 SER A 32 17.343 4.349 -2.713 1.00 1.42 H new ATOM 0 HG SER A 32 16.522 2.338 -1.515 1.00 2.13 H new ATOM 526 N PHE A 33 15.262 6.838 -4.145 1.00 1.14 N ATOM 527 CA PHE A 33 15.760 7.954 -4.995 1.00 1.21 C ATOM 528 C PHE A 33 15.051 9.251 -4.595 1.00 1.15 C ATOM 529 O PHE A 33 15.401 10.325 -5.044 1.00 1.28 O ATOM 530 CB PHE A 33 15.481 7.593 -6.448 1.00 1.22 C ATOM 531 CG PHE A 33 15.878 6.147 -6.658 1.00 1.29 C ATOM 532 CD1 PHE A 33 14.995 5.120 -6.299 1.00 1.01 C ATOM 533 CD2 PHE A 33 17.126 5.832 -7.204 1.00 1.81 C ATOM 534 CE1 PHE A 33 15.356 3.781 -6.489 1.00 1.12 C ATOM 535 CE2 PHE A 33 17.490 4.492 -7.393 1.00 1.92 C ATOM 536 CZ PHE A 33 16.605 3.467 -7.036 1.00 1.52 C ATOM 0 H PHE A 33 14.359 6.452 -4.422 1.00 1.14 H new ATOM 0 HA PHE A 33 16.831 8.107 -4.862 1.00 1.21 H new ATOM 0 HB2 PHE A 33 14.425 7.735 -6.680 1.00 1.22 H new ATOM 0 HB3 PHE A 33 16.045 8.243 -7.117 1.00 1.22 H new ATOM 0 HD1 PHE A 33 14.032 5.362 -5.874 1.00 1.01 H new ATOM 0 HD2 PHE A 33 17.809 6.621 -7.480 1.00 1.81 H new ATOM 0 HE1 PHE A 33 14.672 2.992 -6.214 1.00 1.12 H new ATOM 0 HE2 PHE A 33 18.454 4.249 -7.815 1.00 1.92 H new ATOM 0 HZ PHE A 33 16.886 2.435 -7.183 1.00 1.52 H new ATOM 546 N GLY A 34 14.076 9.165 -3.724 1.00 1.00 N ATOM 547 CA GLY A 34 13.368 10.397 -3.261 1.00 0.99 C ATOM 548 C GLY A 34 12.210 10.728 -4.196 1.00 0.91 C ATOM 549 O GLY A 34 11.505 11.700 -4.004 1.00 0.92 O ATOM 0 H GLY A 34 13.740 8.294 -3.314 1.00 1.00 H new ATOM 0 HA2 GLY A 34 12.995 10.250 -2.247 1.00 0.99 H new ATOM 0 HA3 GLY A 34 14.066 11.234 -3.226 1.00 0.99 H new ATOM 553 N GLU A 35 12.005 9.939 -5.211 1.00 0.87 N ATOM 554 CA GLU A 35 10.893 10.225 -6.158 1.00 0.85 C ATOM 555 C GLU A 35 9.583 9.631 -5.604 1.00 0.75 C ATOM 556 O GLU A 35 9.605 8.625 -4.923 1.00 0.73 O ATOM 557 CB GLU A 35 11.226 9.600 -7.512 1.00 0.90 C ATOM 558 CG GLU A 35 11.393 8.089 -7.357 1.00 0.93 C ATOM 559 CD GLU A 35 11.818 7.480 -8.693 1.00 1.30 C ATOM 560 OE1 GLU A 35 11.016 7.503 -9.612 1.00 1.89 O ATOM 561 OE2 GLU A 35 12.936 7.002 -8.774 1.00 1.85 O ATOM 0 H GLU A 35 12.558 9.109 -5.426 1.00 0.87 H new ATOM 0 HA GLU A 35 10.767 11.301 -6.278 1.00 0.85 H new ATOM 0 HB2 GLU A 35 10.433 9.816 -8.228 1.00 0.90 H new ATOM 0 HB3 GLU A 35 12.142 10.038 -7.910 1.00 0.90 H new ATOM 0 HG2 GLU A 35 12.140 7.872 -6.593 1.00 0.93 H new ATOM 0 HG3 GLU A 35 10.457 7.642 -7.024 1.00 0.93 H new ATOM 568 N PRO A 36 8.453 10.245 -5.883 1.00 0.74 N ATOM 569 CA PRO A 36 7.125 9.757 -5.390 1.00 0.67 C ATOM 570 C PRO A 36 6.602 8.544 -6.175 1.00 0.63 C ATOM 571 O PRO A 36 6.615 8.529 -7.390 1.00 0.74 O ATOM 572 CB PRO A 36 6.206 10.963 -5.611 1.00 0.73 C ATOM 573 CG PRO A 36 6.795 11.680 -6.781 1.00 0.84 C ATOM 574 CD PRO A 36 8.308 11.477 -6.686 1.00 0.86 C ATOM 0 HA PRO A 36 7.181 9.417 -4.356 1.00 0.67 H new ATOM 0 HB2 PRO A 36 5.182 10.649 -5.814 1.00 0.73 H new ATOM 0 HB3 PRO A 36 6.174 11.603 -4.729 1.00 0.73 H new ATOM 0 HG2 PRO A 36 6.407 11.281 -7.718 1.00 0.84 H new ATOM 0 HG3 PRO A 36 6.542 12.740 -6.756 1.00 0.84 H new ATOM 0 HD2 PRO A 36 8.759 11.366 -7.672 1.00 0.86 H new ATOM 0 HD3 PRO A 36 8.795 12.326 -6.206 1.00 0.86 H new ATOM 582 N GLN A 37 6.110 7.541 -5.481 1.00 0.54 N ATOM 583 CA GLN A 37 5.548 6.330 -6.169 1.00 0.55 C ATOM 584 C GLN A 37 4.139 6.080 -5.646 1.00 0.48 C ATOM 585 O GLN A 37 3.699 6.676 -4.684 1.00 0.45 O ATOM 586 CB GLN A 37 6.414 5.083 -5.875 1.00 0.60 C ATOM 587 CG GLN A 37 7.416 4.863 -7.007 1.00 1.05 C ATOM 588 CD GLN A 37 8.341 6.067 -7.089 1.00 1.59 C ATOM 589 OE1 GLN A 37 8.544 6.781 -6.015 1.00 2.46 O flip ATOM 590 NE2 GLN A 37 8.877 6.366 -8.138 1.00 1.41 N flip ATOM 0 H GLN A 37 6.074 7.509 -4.462 1.00 0.54 H new ATOM 0 HA GLN A 37 5.538 6.508 -7.244 1.00 0.55 H new ATOM 0 HB2 GLN A 37 6.943 5.212 -4.931 1.00 0.60 H new ATOM 0 HB3 GLN A 37 5.777 4.205 -5.767 1.00 0.60 H new ATOM 0 HG2 GLN A 37 7.993 3.956 -6.828 1.00 1.05 H new ATOM 0 HG3 GLN A 37 6.892 4.726 -7.953 1.00 1.05 H new ATOM 0 HE21 GLN A 37 8.713 5.803 -8.973 1.00 1.41 H new ATOM 0 HE22 GLN A 37 9.490 7.180 -8.184 1.00 1.41 H new ATOM 599 N PHE A 38 3.438 5.179 -6.272 1.00 0.49 N ATOM 600 CA PHE A 38 2.062 4.846 -5.825 1.00 0.45 C ATOM 601 C PHE A 38 1.852 3.343 -5.968 1.00 0.45 C ATOM 602 O PHE A 38 2.345 2.726 -6.891 1.00 0.54 O ATOM 603 CB PHE A 38 1.054 5.581 -6.700 1.00 0.50 C ATOM 604 CG PHE A 38 1.201 7.071 -6.516 1.00 0.53 C ATOM 605 CD1 PHE A 38 2.111 7.785 -7.305 1.00 0.65 C ATOM 606 CD2 PHE A 38 0.422 7.742 -5.566 1.00 0.52 C ATOM 607 CE1 PHE A 38 2.242 9.170 -7.144 1.00 0.73 C ATOM 608 CE2 PHE A 38 0.553 9.126 -5.404 1.00 0.60 C ATOM 609 CZ PHE A 38 1.463 9.840 -6.194 1.00 0.69 C ATOM 0 H PHE A 38 3.765 4.654 -7.083 1.00 0.49 H new ATOM 0 HA PHE A 38 1.925 5.146 -4.786 1.00 0.45 H new ATOM 0 HB2 PHE A 38 1.209 5.318 -7.747 1.00 0.50 H new ATOM 0 HB3 PHE A 38 0.041 5.272 -6.440 1.00 0.50 H new ATOM 0 HD1 PHE A 38 2.712 7.267 -8.038 1.00 0.65 H new ATOM 0 HD2 PHE A 38 -0.280 7.191 -4.958 1.00 0.52 H new ATOM 0 HE1 PHE A 38 2.944 9.721 -7.753 1.00 0.73 H new ATOM 0 HE2 PHE A 38 -0.047 9.643 -4.670 1.00 0.60 H new ATOM 0 HZ PHE A 38 1.563 10.908 -6.070 1.00 0.69 H new ATOM 619 N VAL A 39 1.119 2.749 -5.065 1.00 0.38 N ATOM 620 CA VAL A 39 0.860 1.280 -5.134 1.00 0.39 C ATOM 621 C VAL A 39 -0.649 1.054 -5.230 1.00 0.36 C ATOM 622 O VAL A 39 -1.438 1.859 -4.781 1.00 0.39 O ATOM 623 CB VAL A 39 1.414 0.613 -3.857 1.00 0.41 C ATOM 624 CG1 VAL A 39 2.915 0.247 -4.022 1.00 0.49 C ATOM 625 CG2 VAL A 39 1.245 1.585 -2.672 1.00 0.43 C ATOM 0 H VAL A 39 0.684 3.223 -4.274 1.00 0.38 H new ATOM 0 HA VAL A 39 1.349 0.846 -6.006 1.00 0.39 H new ATOM 0 HB VAL A 39 0.860 -0.308 -3.673 1.00 0.41 H new ATOM 0 HG11 VAL A 39 3.278 -0.221 -3.107 1.00 0.49 H new ATOM 0 HG12 VAL A 39 3.031 -0.446 -4.855 1.00 0.49 H new ATOM 0 HG13 VAL A 39 3.490 1.151 -4.220 1.00 0.49 H new ATOM 0 HG21 VAL A 39 1.633 1.123 -1.764 1.00 0.43 H new ATOM 0 HG22 VAL A 39 1.794 2.505 -2.875 1.00 0.43 H new ATOM 0 HG23 VAL A 39 0.188 1.815 -2.538 1.00 0.43 H new ATOM 635 N TYR A 40 -1.047 -0.039 -5.825 1.00 0.36 N ATOM 636 CA TYR A 40 -2.501 -0.349 -5.980 1.00 0.35 C ATOM 637 C TYR A 40 -2.787 -1.741 -5.430 1.00 0.35 C ATOM 638 O TYR A 40 -1.933 -2.605 -5.432 1.00 0.40 O ATOM 639 CB TYR A 40 -2.853 -0.338 -7.467 1.00 0.41 C ATOM 640 CG TYR A 40 -2.801 1.073 -7.989 1.00 0.44 C ATOM 641 CD1 TYR A 40 -1.574 1.657 -8.325 1.00 0.46 C ATOM 642 CD2 TYR A 40 -3.984 1.796 -8.141 1.00 0.52 C ATOM 643 CE1 TYR A 40 -1.534 2.968 -8.813 1.00 0.52 C ATOM 644 CE2 TYR A 40 -3.943 3.100 -8.626 1.00 0.60 C ATOM 645 CZ TYR A 40 -2.722 3.690 -8.964 1.00 0.59 C ATOM 646 OH TYR A 40 -2.688 4.984 -9.444 1.00 0.68 O ATOM 0 H TYR A 40 -0.418 -0.741 -6.216 1.00 0.36 H new ATOM 0 HA TYR A 40 -3.090 0.393 -5.440 1.00 0.35 H new ATOM 0 HB2 TYR A 40 -2.156 -0.967 -8.021 1.00 0.41 H new ATOM 0 HB3 TYR A 40 -3.848 -0.756 -7.618 1.00 0.41 H new ATOM 0 HD1 TYR A 40 -0.659 1.096 -8.208 1.00 0.46 H new ATOM 0 HD2 TYR A 40 -4.931 1.345 -7.883 1.00 0.52 H new ATOM 0 HE1 TYR A 40 -0.588 3.421 -9.072 1.00 0.52 H new ATOM 0 HE2 TYR A 40 -4.860 3.659 -8.742 1.00 0.60 H new ATOM 0 HH TYR A 40 -3.600 5.341 -9.488 1.00 0.68 H new ATOM 656 N SER A 41 -3.985 -1.973 -4.973 1.00 0.34 N ATOM 657 CA SER A 41 -4.315 -3.323 -4.442 1.00 0.36 C ATOM 658 C SER A 41 -5.813 -3.424 -4.164 1.00 0.33 C ATOM 659 O SER A 41 -6.444 -2.477 -3.736 1.00 0.34 O ATOM 660 CB SER A 41 -3.543 -3.572 -3.146 1.00 0.43 C ATOM 661 OG SER A 41 -3.815 -4.890 -2.687 1.00 0.51 O ATOM 0 H SER A 41 -4.744 -1.292 -4.944 1.00 0.34 H new ATOM 0 HA SER A 41 -4.035 -4.071 -5.184 1.00 0.36 H new ATOM 0 HB2 SER A 41 -2.474 -3.446 -3.316 1.00 0.43 H new ATOM 0 HB3 SER A 41 -3.834 -2.843 -2.389 1.00 0.43 H new ATOM 0 HG SER A 41 -3.002 -5.275 -2.297 1.00 0.51 H new ATOM 667 N TRP A 42 -6.383 -4.575 -4.388 1.00 0.34 N ATOM 668 CA TRP A 42 -7.834 -4.761 -4.127 1.00 0.33 C ATOM 669 C TRP A 42 -8.011 -5.206 -2.675 1.00 0.30 C ATOM 670 O TRP A 42 -9.034 -5.744 -2.297 1.00 0.33 O ATOM 671 CB TRP A 42 -8.381 -5.839 -5.066 1.00 0.39 C ATOM 672 CG TRP A 42 -8.536 -5.282 -6.440 1.00 0.38 C ATOM 673 CD1 TRP A 42 -7.633 -5.406 -7.434 1.00 0.46 C ATOM 674 CD2 TRP A 42 -9.652 -4.526 -6.989 1.00 0.40 C ATOM 675 NE1 TRP A 42 -8.120 -4.767 -8.558 1.00 0.50 N ATOM 676 CE2 TRP A 42 -9.362 -4.210 -8.335 1.00 0.46 C ATOM 677 CE3 TRP A 42 -10.875 -4.087 -6.453 1.00 0.49 C ATOM 678 CZ2 TRP A 42 -10.254 -3.483 -9.125 1.00 0.56 C ATOM 679 CZ3 TRP A 42 -11.775 -3.357 -7.243 1.00 0.61 C ATOM 680 CH2 TRP A 42 -11.466 -3.056 -8.577 1.00 0.62 C ATOM 0 H TRP A 42 -5.900 -5.400 -4.744 1.00 0.34 H new ATOM 0 HA TRP A 42 -8.373 -3.829 -4.299 1.00 0.33 H new ATOM 0 HB2 TRP A 42 -7.706 -6.694 -5.085 1.00 0.39 H new ATOM 0 HB3 TRP A 42 -9.342 -6.200 -4.700 1.00 0.39 H new ATOM 0 HD1 TRP A 42 -6.686 -5.920 -7.363 1.00 0.46 H new ATOM 0 HE1 TRP A 42 -7.621 -4.714 -9.446 1.00 0.50 H new ATOM 0 HE3 TRP A 42 -11.123 -4.313 -5.427 1.00 0.49 H new ATOM 0 HZ2 TRP A 42 -10.009 -3.253 -10.151 1.00 0.56 H new ATOM 0 HZ3 TRP A 42 -12.712 -3.025 -6.821 1.00 0.61 H new ATOM 0 HH2 TRP A 42 -12.164 -2.495 -9.180 1.00 0.62 H new ATOM 691 N LYS A 43 -7.007 -4.995 -1.860 1.00 0.31 N ATOM 692 CA LYS A 43 -7.090 -5.409 -0.427 1.00 0.33 C ATOM 693 C LYS A 43 -6.436 -4.360 0.472 1.00 0.34 C ATOM 694 O LYS A 43 -5.442 -3.757 0.118 1.00 0.36 O ATOM 695 CB LYS A 43 -6.338 -6.726 -0.251 1.00 0.38 C ATOM 696 CG LYS A 43 -6.980 -7.812 -1.126 1.00 0.85 C ATOM 697 CD LYS A 43 -6.591 -9.213 -0.618 1.00 1.02 C ATOM 698 CE LYS A 43 -5.203 -9.583 -1.139 1.00 0.52 C ATOM 699 NZ LYS A 43 -4.691 -10.768 -0.394 1.00 1.38 N ATOM 0 H LYS A 43 -6.129 -4.551 -2.129 1.00 0.31 H new ATOM 0 HA LYS A 43 -8.139 -5.517 -0.152 1.00 0.33 H new ATOM 0 HB2 LYS A 43 -5.291 -6.597 -0.525 1.00 0.38 H new ATOM 0 HB3 LYS A 43 -6.358 -7.030 0.796 1.00 0.38 H new ATOM 0 HG2 LYS A 43 -8.064 -7.703 -1.115 1.00 0.85 H new ATOM 0 HG3 LYS A 43 -6.658 -7.691 -2.160 1.00 0.85 H new ATOM 0 HD2 LYS A 43 -6.597 -9.230 0.472 1.00 1.02 H new ATOM 0 HD3 LYS A 43 -7.323 -9.948 -0.952 1.00 1.02 H new ATOM 0 HE2 LYS A 43 -5.250 -9.803 -2.205 1.00 0.52 H new ATOM 0 HE3 LYS A 43 -4.521 -8.741 -1.017 1.00 0.52 H new ATOM 0 HZ1 LYS A 43 -3.672 -10.876 -0.572 1.00 1.38 H new ATOM 0 HZ2 LYS A 43 -4.852 -10.634 0.625 1.00 1.38 H new ATOM 0 HZ3 LYS A 43 -5.191 -11.622 -0.714 1.00 1.38 H new ATOM 713 N LEU A 44 -6.971 -4.160 1.653 1.00 0.36 N ATOM 714 CA LEU A 44 -6.367 -3.179 2.606 1.00 0.39 C ATOM 715 C LEU A 44 -5.498 -3.955 3.604 1.00 0.39 C ATOM 716 O LEU A 44 -4.389 -3.563 3.907 1.00 0.41 O ATOM 717 CB LEU A 44 -7.493 -2.403 3.321 1.00 0.44 C ATOM 718 CG LEU A 44 -6.931 -1.461 4.406 1.00 0.49 C ATOM 719 CD1 LEU A 44 -6.267 -0.215 3.773 1.00 0.61 C ATOM 720 CD2 LEU A 44 -8.081 -1.013 5.320 1.00 0.56 C ATOM 0 H LEU A 44 -7.804 -4.637 1.998 1.00 0.36 H new ATOM 0 HA LEU A 44 -5.743 -2.454 2.082 1.00 0.39 H new ATOM 0 HB2 LEU A 44 -8.057 -1.823 2.591 1.00 0.44 H new ATOM 0 HB3 LEU A 44 -8.190 -3.107 3.775 1.00 0.44 H new ATOM 0 HG LEU A 44 -6.175 -1.999 4.978 1.00 0.49 H new ATOM 0 HD11 LEU A 44 -5.880 0.431 4.561 1.00 0.61 H new ATOM 0 HD12 LEU A 44 -5.448 -0.528 3.126 1.00 0.61 H new ATOM 0 HD13 LEU A 44 -7.005 0.332 3.186 1.00 0.61 H new ATOM 0 HD21 LEU A 44 -7.694 -0.346 6.091 1.00 0.56 H new ATOM 0 HD22 LEU A 44 -8.832 -0.488 4.729 1.00 0.56 H new ATOM 0 HD23 LEU A 44 -8.534 -1.886 5.789 1.00 0.56 H new ATOM 732 N VAL A 45 -5.992 -5.065 4.099 1.00 0.39 N ATOM 733 CA VAL A 45 -5.205 -5.908 5.065 1.00 0.42 C ATOM 734 C VAL A 45 -5.009 -7.289 4.428 1.00 0.42 C ATOM 735 O VAL A 45 -5.643 -7.630 3.450 1.00 0.47 O ATOM 736 CB VAL A 45 -5.923 -6.055 6.454 1.00 0.49 C ATOM 737 CG1 VAL A 45 -5.212 -5.182 7.513 1.00 0.95 C ATOM 738 CG2 VAL A 45 -7.430 -5.666 6.385 1.00 1.12 C ATOM 0 H VAL A 45 -6.918 -5.430 3.874 1.00 0.39 H new ATOM 0 HA VAL A 45 -4.249 -5.422 5.259 1.00 0.42 H new ATOM 0 HB VAL A 45 -5.865 -7.106 6.736 1.00 0.49 H new ATOM 0 HG11 VAL A 45 -5.717 -5.291 8.473 1.00 0.95 H new ATOM 0 HG12 VAL A 45 -4.174 -5.501 7.611 1.00 0.95 H new ATOM 0 HG13 VAL A 45 -5.242 -4.137 7.203 1.00 0.95 H new ATOM 0 HG21 VAL A 45 -7.882 -5.784 7.370 1.00 1.12 H new ATOM 0 HG22 VAL A 45 -7.524 -4.628 6.065 1.00 1.12 H new ATOM 0 HG23 VAL A 45 -7.940 -6.313 5.672 1.00 1.12 H new ATOM 748 N ALA A 46 -4.120 -8.073 4.971 1.00 0.44 N ATOM 749 CA ALA A 46 -3.854 -9.424 4.398 1.00 0.46 C ATOM 750 C ALA A 46 -5.039 -10.365 4.648 1.00 0.48 C ATOM 751 O ALA A 46 -5.107 -11.442 4.090 1.00 0.51 O ATOM 752 CB ALA A 46 -2.584 -9.997 5.039 1.00 0.52 C ATOM 0 H ALA A 46 -3.563 -7.836 5.792 1.00 0.44 H new ATOM 0 HA ALA A 46 -3.717 -9.333 3.320 1.00 0.46 H new ATOM 0 HB1 ALA A 46 -2.382 -10.985 4.626 1.00 0.52 H new ATOM 0 HB2 ALA A 46 -1.742 -9.337 4.831 1.00 0.52 H new ATOM 0 HB3 ALA A 46 -2.725 -10.076 6.117 1.00 0.52 H new ATOM 758 N THR A 47 -5.963 -9.988 5.493 1.00 0.50 N ATOM 759 CA THR A 47 -7.124 -10.888 5.781 1.00 0.55 C ATOM 760 C THR A 47 -8.283 -10.588 4.826 1.00 0.50 C ATOM 761 O THR A 47 -9.282 -11.281 4.821 1.00 0.53 O ATOM 762 CB THR A 47 -7.605 -10.661 7.218 1.00 0.63 C ATOM 763 OG1 THR A 47 -8.121 -9.343 7.333 1.00 1.04 O ATOM 764 CG2 THR A 47 -6.447 -10.848 8.209 1.00 1.14 C ATOM 0 H THR A 47 -5.966 -9.100 5.995 1.00 0.50 H new ATOM 0 HA THR A 47 -6.802 -11.921 5.648 1.00 0.55 H new ATOM 0 HB THR A 47 -8.383 -11.388 7.452 1.00 0.63 H new ATOM 0 HG1 THR A 47 -8.432 -9.192 8.250 1.00 1.04 H new ATOM 0 HG21 THR A 47 -6.807 -10.683 9.225 1.00 1.14 H new ATOM 0 HG22 THR A 47 -6.055 -11.861 8.123 1.00 1.14 H new ATOM 0 HG23 THR A 47 -5.656 -10.133 7.984 1.00 1.14 H new ATOM 772 N ASP A 48 -8.175 -9.567 4.025 1.00 0.47 N ATOM 773 CA ASP A 48 -9.293 -9.245 3.092 1.00 0.45 C ATOM 774 C ASP A 48 -9.419 -10.346 2.038 1.00 0.46 C ATOM 775 O ASP A 48 -8.771 -11.372 2.105 1.00 0.51 O ATOM 776 CB ASP A 48 -9.030 -7.897 2.400 1.00 0.46 C ATOM 777 CG ASP A 48 -9.524 -6.751 3.283 1.00 0.55 C ATOM 778 OD1 ASP A 48 -9.255 -6.787 4.465 1.00 1.33 O ATOM 779 OD2 ASP A 48 -10.177 -5.864 2.760 1.00 1.08 O ATOM 0 H ASP A 48 -7.369 -8.945 3.974 1.00 0.47 H new ATOM 0 HA ASP A 48 -10.221 -9.179 3.660 1.00 0.45 H new ATOM 0 HB2 ASP A 48 -7.964 -7.782 2.203 1.00 0.46 H new ATOM 0 HB3 ASP A 48 -9.537 -7.869 1.436 1.00 0.46 H new ATOM 784 N ARG A 49 -10.264 -10.132 1.068 1.00 0.48 N ATOM 785 CA ARG A 49 -10.466 -11.145 -0.005 1.00 0.53 C ATOM 786 C ARG A 49 -10.840 -10.408 -1.298 1.00 0.53 C ATOM 787 O ARG A 49 -11.753 -9.608 -1.316 1.00 0.62 O ATOM 788 CB ARG A 49 -11.607 -12.094 0.431 1.00 0.62 C ATOM 789 CG ARG A 49 -11.218 -13.559 0.180 1.00 1.01 C ATOM 790 CD ARG A 49 -11.077 -13.826 -1.328 1.00 1.22 C ATOM 791 NE ARG A 49 -11.520 -15.217 -1.615 1.00 1.63 N ATOM 792 CZ ARG A 49 -11.760 -15.584 -2.843 1.00 2.11 C ATOM 793 NH1 ARG A 49 -11.583 -14.740 -3.823 1.00 2.63 N ATOM 794 NH2 ARG A 49 -12.175 -16.796 -3.091 1.00 2.66 N ATOM 0 H ARG A 49 -10.830 -9.289 0.972 1.00 0.48 H new ATOM 0 HA ARG A 49 -9.562 -11.730 -0.176 1.00 0.53 H new ATOM 0 HB2 ARG A 49 -11.826 -11.946 1.489 1.00 0.62 H new ATOM 0 HB3 ARG A 49 -12.517 -11.854 -0.119 1.00 0.62 H new ATOM 0 HG2 ARG A 49 -10.279 -13.784 0.685 1.00 1.01 H new ATOM 0 HG3 ARG A 49 -11.974 -14.220 0.604 1.00 1.01 H new ATOM 0 HD2 ARG A 49 -11.678 -13.115 -1.894 1.00 1.22 H new ATOM 0 HD3 ARG A 49 -10.042 -13.688 -1.640 1.00 1.22 H new ATOM 0 HE ARG A 49 -11.636 -15.883 -0.851 1.00 1.63 H new ATOM 0 HH11 ARG A 49 -11.257 -13.793 -3.628 1.00 2.63 H new ATOM 0 HH12 ARG A 49 -11.771 -15.027 -4.784 1.00 2.63 H new ATOM 0 HH21 ARG A 49 -12.311 -17.455 -2.325 1.00 2.66 H new ATOM 0 HH22 ARG A 49 -12.363 -17.084 -4.051 1.00 2.66 H new ATOM 808 N VAL A 50 -10.149 -10.659 -2.376 1.00 0.49 N ATOM 809 CA VAL A 50 -10.488 -9.950 -3.636 1.00 0.51 C ATOM 810 C VAL A 50 -11.736 -10.592 -4.266 1.00 0.56 C ATOM 811 O VAL A 50 -11.921 -11.790 -4.178 1.00 0.61 O ATOM 812 CB VAL A 50 -9.315 -10.053 -4.618 1.00 0.52 C ATOM 813 CG1 VAL A 50 -8.053 -9.489 -3.982 1.00 0.60 C ATOM 814 CG2 VAL A 50 -9.063 -11.516 -5.011 1.00 0.55 C ATOM 0 H VAL A 50 -9.373 -11.318 -2.437 1.00 0.49 H new ATOM 0 HA VAL A 50 -10.687 -8.901 -3.416 1.00 0.51 H new ATOM 0 HB VAL A 50 -9.569 -9.481 -5.510 1.00 0.52 H new ATOM 0 HG11 VAL A 50 -7.225 -9.566 -4.686 1.00 0.60 H new ATOM 0 HG12 VAL A 50 -8.213 -8.442 -3.723 1.00 0.60 H new ATOM 0 HG13 VAL A 50 -7.816 -10.054 -3.080 1.00 0.60 H new ATOM 0 HG21 VAL A 50 -8.227 -11.567 -5.708 1.00 0.55 H new ATOM 0 HG22 VAL A 50 -8.828 -12.097 -4.119 1.00 0.55 H new ATOM 0 HG23 VAL A 50 -9.956 -11.924 -5.485 1.00 0.55 H new ATOM 824 N PRO A 51 -12.576 -9.821 -4.917 1.00 0.64 N ATOM 825 CA PRO A 51 -13.789 -10.377 -5.573 1.00 0.77 C ATOM 826 C PRO A 51 -13.408 -11.322 -6.716 1.00 0.76 C ATOM 827 O PRO A 51 -12.406 -11.131 -7.377 1.00 0.71 O ATOM 828 CB PRO A 51 -14.558 -9.145 -6.097 1.00 0.93 C ATOM 829 CG PRO A 51 -13.587 -7.994 -6.067 1.00 0.91 C ATOM 830 CD PRO A 51 -12.462 -8.364 -5.091 1.00 0.72 C ATOM 0 HA PRO A 51 -14.393 -10.969 -4.885 1.00 0.77 H new ATOM 0 HB2 PRO A 51 -14.925 -9.318 -7.109 1.00 0.93 H new ATOM 0 HB3 PRO A 51 -15.428 -8.936 -5.474 1.00 0.93 H new ATOM 0 HG2 PRO A 51 -13.184 -7.806 -7.062 1.00 0.91 H new ATOM 0 HG3 PRO A 51 -14.086 -7.079 -5.747 1.00 0.91 H new ATOM 0 HD2 PRO A 51 -11.486 -8.089 -5.491 1.00 0.72 H new ATOM 0 HD3 PRO A 51 -12.576 -7.842 -4.141 1.00 0.72 H new ATOM 838 N ALA A 52 -14.196 -12.336 -6.954 1.00 1.04 N ATOM 839 CA ALA A 52 -13.876 -13.289 -8.057 1.00 1.19 C ATOM 840 C ALA A 52 -13.464 -12.502 -9.305 1.00 1.01 C ATOM 841 O ALA A 52 -13.859 -11.369 -9.491 1.00 1.52 O ATOM 842 CB ALA A 52 -15.102 -14.149 -8.370 1.00 1.60 C ATOM 0 H ALA A 52 -15.047 -12.546 -6.433 1.00 1.04 H new ATOM 0 HA ALA A 52 -13.056 -13.937 -7.749 1.00 1.19 H new ATOM 0 HB1 ALA A 52 -14.863 -14.843 -9.176 1.00 1.60 H new ATOM 0 HB2 ALA A 52 -15.389 -14.710 -7.481 1.00 1.60 H new ATOM 0 HB3 ALA A 52 -15.928 -13.507 -8.677 1.00 1.60 H new ATOM 848 N GLY A 53 -12.658 -13.084 -10.150 1.00 0.99 N ATOM 849 CA GLY A 53 -12.206 -12.358 -11.374 1.00 0.92 C ATOM 850 C GLY A 53 -10.872 -11.670 -11.077 1.00 0.83 C ATOM 851 O GLY A 53 -9.987 -11.625 -11.908 1.00 0.87 O ATOM 0 H GLY A 53 -12.292 -14.031 -10.047 1.00 0.99 H new ATOM 0 HA2 GLY A 53 -12.094 -13.054 -12.206 1.00 0.92 H new ATOM 0 HA3 GLY A 53 -12.952 -11.621 -11.673 1.00 0.92 H new ATOM 855 N LYS A 54 -10.715 -11.144 -9.889 1.00 0.73 N ATOM 856 CA LYS A 54 -9.442 -10.472 -9.521 1.00 0.66 C ATOM 857 C LYS A 54 -8.535 -11.506 -8.840 1.00 0.63 C ATOM 858 O LYS A 54 -8.999 -12.342 -8.092 1.00 0.63 O ATOM 859 CB LYS A 54 -9.742 -9.349 -8.533 1.00 0.61 C ATOM 860 CG LYS A 54 -10.884 -8.454 -9.032 1.00 0.80 C ATOM 861 CD LYS A 54 -10.586 -7.934 -10.457 1.00 0.89 C ATOM 862 CE LYS A 54 -11.272 -6.570 -10.711 1.00 1.14 C ATOM 863 NZ LYS A 54 -12.607 -6.786 -11.338 1.00 2.07 N ATOM 0 H LYS A 54 -11.423 -11.154 -9.155 1.00 0.73 H new ATOM 0 HA LYS A 54 -8.956 -10.063 -10.407 1.00 0.66 H new ATOM 0 HB2 LYS A 54 -10.008 -9.775 -7.566 1.00 0.61 H new ATOM 0 HB3 LYS A 54 -8.846 -8.747 -8.381 1.00 0.61 H new ATOM 0 HG2 LYS A 54 -11.819 -9.014 -9.032 1.00 0.80 H new ATOM 0 HG3 LYS A 54 -11.017 -7.612 -8.352 1.00 0.80 H new ATOM 0 HD2 LYS A 54 -9.509 -7.833 -10.592 1.00 0.89 H new ATOM 0 HD3 LYS A 54 -10.933 -8.661 -11.192 1.00 0.89 H new ATOM 0 HE2 LYS A 54 -11.384 -6.028 -9.772 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -10.650 -5.955 -11.361 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 -13.064 -5.867 -11.507 1.00 2.07 H new ATOM 0 HZ2 LYS A 54 -12.489 -7.285 -12.243 1.00 2.07 H new ATOM 0 HZ3 LYS A 54 -13.201 -7.356 -10.703 1.00 2.07 H new ATOM 877 N ARG A 55 -7.253 -11.479 -9.094 1.00 0.65 N ATOM 878 CA ARG A 55 -6.350 -12.488 -8.454 1.00 0.66 C ATOM 879 C ARG A 55 -5.942 -12.028 -7.058 1.00 0.62 C ATOM 880 O ARG A 55 -6.204 -10.917 -6.644 1.00 0.81 O ATOM 881 CB ARG A 55 -5.063 -12.699 -9.297 1.00 0.74 C ATOM 882 CG ARG A 55 -5.081 -11.839 -10.563 1.00 1.45 C ATOM 883 CD ARG A 55 -4.026 -12.362 -11.537 1.00 2.03 C ATOM 884 NE ARG A 55 -4.569 -13.563 -12.226 1.00 2.82 N ATOM 885 CZ ARG A 55 -4.010 -13.996 -13.318 1.00 3.52 C ATOM 886 NH1 ARG A 55 -2.944 -13.407 -13.783 1.00 3.72 N ATOM 887 NH2 ARG A 55 -4.516 -15.024 -13.941 1.00 4.45 N ATOM 0 H ARG A 55 -6.793 -10.810 -9.711 1.00 0.65 H new ATOM 0 HA ARG A 55 -6.901 -13.426 -8.393 1.00 0.66 H new ATOM 0 HB2 ARG A 55 -4.188 -12.449 -8.697 1.00 0.74 H new ATOM 0 HB3 ARG A 55 -4.973 -13.750 -9.570 1.00 0.74 H new ATOM 0 HG2 ARG A 55 -6.068 -11.870 -11.025 1.00 1.45 H new ATOM 0 HG3 ARG A 55 -4.879 -10.797 -10.313 1.00 1.45 H new ATOM 0 HD2 ARG A 55 -3.769 -11.592 -12.265 1.00 2.03 H new ATOM 0 HD3 ARG A 55 -3.110 -12.614 -11.003 1.00 2.03 H new ATOM 0 HE ARG A 55 -5.380 -14.048 -11.842 1.00 2.82 H new ATOM 0 HH11 ARG A 55 -2.548 -12.606 -13.291 1.00 3.72 H new ATOM 0 HH12 ARG A 55 -2.506 -13.747 -14.639 1.00 3.72 H new ATOM 0 HH21 ARG A 55 -5.347 -15.486 -13.572 1.00 4.45 H new ATOM 0 HH22 ARG A 55 -4.080 -15.366 -14.797 1.00 4.45 H new ATOM 901 N ASP A 56 -5.238 -12.875 -6.361 1.00 0.57 N ATOM 902 CA ASP A 56 -4.738 -12.500 -5.021 1.00 0.53 C ATOM 903 C ASP A 56 -3.803 -11.306 -5.193 1.00 0.52 C ATOM 904 O ASP A 56 -3.353 -11.008 -6.282 1.00 0.61 O ATOM 905 CB ASP A 56 -3.958 -13.684 -4.413 1.00 0.63 C ATOM 906 CG ASP A 56 -4.893 -14.565 -3.582 1.00 1.72 C ATOM 907 OD1 ASP A 56 -5.671 -14.013 -2.821 1.00 2.50 O ATOM 908 OD2 ASP A 56 -4.809 -15.774 -3.713 1.00 2.44 O ATOM 0 H ASP A 56 -4.989 -13.815 -6.669 1.00 0.57 H new ATOM 0 HA ASP A 56 -5.565 -12.247 -4.358 1.00 0.53 H new ATOM 0 HB2 ASP A 56 -3.502 -14.274 -5.208 1.00 0.63 H new ATOM 0 HB3 ASP A 56 -3.147 -13.311 -3.787 1.00 0.63 H new ATOM 913 N CYS A 57 -3.500 -10.632 -4.133 1.00 0.49 N ATOM 914 CA CYS A 57 -2.584 -9.470 -4.228 1.00 0.54 C ATOM 915 C CYS A 57 -2.032 -9.205 -2.836 1.00 0.52 C ATOM 916 O CYS A 57 -2.598 -9.622 -1.850 1.00 0.53 O ATOM 917 CB CYS A 57 -3.356 -8.245 -4.758 1.00 0.59 C ATOM 918 SG CYS A 57 -2.325 -7.332 -5.937 1.00 1.75 S ATOM 0 H CYS A 57 -3.848 -10.834 -3.196 1.00 0.49 H new ATOM 0 HA CYS A 57 -1.764 -9.671 -4.918 1.00 0.54 H new ATOM 0 HB2 CYS A 57 -4.279 -8.566 -5.241 1.00 0.59 H new ATOM 0 HB3 CYS A 57 -3.639 -7.596 -3.929 1.00 0.59 H new ATOM 0 HG CYS A 57 -2.982 -6.302 -6.382 1.00 1.75 H new ATOM 924 N ILE A 58 -0.930 -8.532 -2.730 1.00 0.53 N ATOM 925 CA ILE A 58 -0.377 -8.270 -1.378 1.00 0.53 C ATOM 926 C ILE A 58 -1.040 -7.026 -0.790 1.00 0.47 C ATOM 927 O ILE A 58 -1.025 -5.964 -1.380 1.00 0.46 O ATOM 928 CB ILE A 58 1.135 -8.073 -1.466 1.00 0.62 C ATOM 929 CG1 ILE A 58 1.755 -9.363 -2.032 1.00 0.72 C ATOM 930 CG2 ILE A 58 1.700 -7.776 -0.053 1.00 0.63 C ATOM 931 CD1 ILE A 58 3.268 -9.193 -2.246 1.00 1.00 C ATOM 0 H ILE A 58 -0.391 -8.155 -3.510 1.00 0.53 H new ATOM 0 HA ILE A 58 -0.581 -9.122 -0.729 1.00 0.53 H new ATOM 0 HB ILE A 58 1.376 -7.233 -2.117 1.00 0.62 H new ATOM 0 HG12 ILE A 58 1.571 -10.191 -1.348 1.00 0.72 H new ATOM 0 HG13 ILE A 58 1.276 -9.618 -2.977 1.00 0.72 H new ATOM 0 HG21 ILE A 58 2.779 -7.635 -0.115 1.00 0.63 H new ATOM 0 HG22 ILE A 58 1.238 -6.871 0.341 1.00 0.63 H new ATOM 0 HG23 ILE A 58 1.481 -8.613 0.610 1.00 0.63 H new ATOM 0 HD11 ILE A 58 3.685 -10.117 -2.646 1.00 1.00 H new ATOM 0 HD12 ILE A 58 3.447 -8.380 -2.949 1.00 1.00 H new ATOM 0 HD13 ILE A 58 3.746 -8.962 -1.294 1.00 1.00 H new ATOM 943 N SER A 59 -1.627 -7.148 0.369 1.00 0.46 N ATOM 944 CA SER A 59 -2.295 -5.971 0.985 1.00 0.43 C ATOM 945 C SER A 59 -1.292 -4.823 1.061 1.00 0.42 C ATOM 946 O SER A 59 -0.095 -5.028 1.044 1.00 0.52 O ATOM 947 CB SER A 59 -2.772 -6.325 2.391 1.00 0.47 C ATOM 948 OG SER A 59 -1.653 -6.392 3.263 1.00 1.29 O ATOM 0 H SER A 59 -1.672 -8.010 0.913 1.00 0.46 H new ATOM 0 HA SER A 59 -3.154 -5.677 0.382 1.00 0.43 H new ATOM 0 HB2 SER A 59 -3.480 -5.577 2.746 1.00 0.47 H new ATOM 0 HB3 SER A 59 -3.297 -7.280 2.380 1.00 0.47 H new ATOM 0 HG SER A 59 -1.956 -6.617 4.167 1.00 1.29 H new ATOM 954 N LEU A 60 -1.771 -3.618 1.133 1.00 0.38 N ATOM 955 CA LEU A 60 -0.853 -2.449 1.199 1.00 0.41 C ATOM 956 C LEU A 60 0.024 -2.532 2.447 1.00 0.41 C ATOM 957 O LEU A 60 1.235 -2.477 2.377 1.00 0.42 O ATOM 958 CB LEU A 60 -1.693 -1.175 1.280 1.00 0.46 C ATOM 959 CG LEU A 60 -2.451 -0.962 -0.033 1.00 0.50 C ATOM 960 CD1 LEU A 60 -3.512 0.116 0.175 1.00 1.08 C ATOM 961 CD2 LEU A 60 -1.483 -0.518 -1.147 1.00 1.38 C ATOM 0 H LEU A 60 -2.765 -3.389 1.149 1.00 0.38 H new ATOM 0 HA LEU A 60 -0.217 -2.442 0.313 1.00 0.41 H new ATOM 0 HB2 LEU A 60 -2.398 -1.246 2.109 1.00 0.46 H new ATOM 0 HB3 LEU A 60 -1.050 -0.318 1.481 1.00 0.46 H new ATOM 0 HG LEU A 60 -2.921 -1.900 -0.330 1.00 0.50 H new ATOM 0 HD11 LEU A 60 -4.057 0.274 -0.756 1.00 1.08 H new ATOM 0 HD12 LEU A 60 -4.206 -0.202 0.953 1.00 1.08 H new ATOM 0 HD13 LEU A 60 -3.031 1.046 0.477 1.00 1.08 H new ATOM 0 HD21 LEU A 60 -2.038 -0.371 -2.074 1.00 1.38 H new ATOM 0 HD22 LEU A 60 -1.002 0.417 -0.860 1.00 1.38 H new ATOM 0 HD23 LEU A 60 -0.724 -1.286 -1.297 1.00 1.38 H new ATOM 973 N ARG A 61 -0.594 -2.643 3.587 1.00 0.45 N ATOM 974 CA ARG A 61 0.164 -2.702 4.879 1.00 0.49 C ATOM 975 C ARG A 61 1.395 -3.595 4.716 1.00 0.46 C ATOM 976 O ARG A 61 2.495 -3.227 5.073 1.00 0.46 O ATOM 977 CB ARG A 61 -0.730 -3.300 5.979 1.00 0.57 C ATOM 978 CG ARG A 61 -2.131 -2.635 5.996 1.00 0.63 C ATOM 979 CD ARG A 61 -2.187 -1.517 7.035 1.00 0.97 C ATOM 980 NE ARG A 61 -3.464 -0.769 6.881 1.00 0.82 N ATOM 981 CZ ARG A 61 -3.930 -0.060 7.869 1.00 1.53 C ATOM 982 NH1 ARG A 61 -3.310 -0.051 9.017 1.00 2.36 N ATOM 983 NH2 ARG A 61 -5.028 0.627 7.713 1.00 1.59 N ATOM 0 H ARG A 61 -1.608 -2.697 3.686 1.00 0.45 H new ATOM 0 HA ARG A 61 0.469 -1.692 5.153 1.00 0.49 H new ATOM 0 HB2 ARG A 61 -0.837 -4.373 5.819 1.00 0.57 H new ATOM 0 HB3 ARG A 61 -0.252 -3.169 6.950 1.00 0.57 H new ATOM 0 HG2 ARG A 61 -2.360 -2.233 5.009 1.00 0.63 H new ATOM 0 HG3 ARG A 61 -2.891 -3.384 6.219 1.00 0.63 H new ATOM 0 HD2 ARG A 61 -2.115 -1.934 8.040 1.00 0.97 H new ATOM 0 HD3 ARG A 61 -1.340 -0.843 6.908 1.00 0.97 H new ATOM 0 HE ARG A 61 -3.976 -0.812 6.000 1.00 0.82 H new ATOM 0 HH11 ARG A 61 -2.459 -0.600 9.141 1.00 2.36 H new ATOM 0 HH12 ARG A 61 -3.676 0.505 9.790 1.00 2.36 H new ATOM 0 HH21 ARG A 61 -5.519 0.608 6.819 1.00 1.59 H new ATOM 0 HH22 ARG A 61 -5.396 1.183 8.485 1.00 1.59 H new ATOM 997 N GLU A 62 1.213 -4.765 4.177 1.00 0.47 N ATOM 998 CA GLU A 62 2.365 -5.685 3.988 1.00 0.47 C ATOM 999 C GLU A 62 3.285 -5.134 2.897 1.00 0.42 C ATOM 1000 O GLU A 62 4.490 -5.269 2.964 1.00 0.40 O ATOM 1001 CB GLU A 62 1.841 -7.068 3.581 1.00 0.53 C ATOM 1002 CG GLU A 62 1.052 -7.716 4.753 1.00 0.87 C ATOM 1003 CD GLU A 62 1.582 -9.126 5.037 1.00 1.50 C ATOM 1004 OE1 GLU A 62 1.213 -10.034 4.312 1.00 2.19 O ATOM 1005 OE2 GLU A 62 2.360 -9.267 5.966 1.00 2.11 O ATOM 0 H GLU A 62 0.313 -5.125 3.858 1.00 0.47 H new ATOM 0 HA GLU A 62 2.928 -5.770 4.918 1.00 0.47 H new ATOM 0 HB2 GLU A 62 1.196 -6.977 2.707 1.00 0.53 H new ATOM 0 HB3 GLU A 62 2.674 -7.710 3.296 1.00 0.53 H new ATOM 0 HG2 GLU A 62 1.144 -7.099 5.647 1.00 0.87 H new ATOM 0 HG3 GLU A 62 -0.008 -7.762 4.505 1.00 0.87 H new ATOM 1012 N LYS A 63 2.728 -4.512 1.895 1.00 0.43 N ATOM 1013 CA LYS A 63 3.575 -3.949 0.807 1.00 0.42 C ATOM 1014 C LYS A 63 4.380 -2.758 1.352 1.00 0.40 C ATOM 1015 O LYS A 63 5.583 -2.684 1.197 1.00 0.42 O ATOM 1016 CB LYS A 63 2.664 -3.496 -0.359 1.00 0.46 C ATOM 1017 CG LYS A 63 3.239 -3.987 -1.698 1.00 0.75 C ATOM 1018 CD LYS A 63 2.430 -3.403 -2.893 1.00 0.72 C ATOM 1019 CE LYS A 63 1.579 -4.491 -3.563 1.00 0.83 C ATOM 1020 NZ LYS A 63 1.134 -4.016 -4.902 1.00 1.71 N ATOM 0 H LYS A 63 1.724 -4.369 1.783 1.00 0.43 H new ATOM 0 HA LYS A 63 4.270 -4.705 0.443 1.00 0.42 H new ATOM 0 HB2 LYS A 63 1.658 -3.891 -0.219 1.00 0.46 H new ATOM 0 HB3 LYS A 63 2.582 -2.409 -0.366 1.00 0.46 H new ATOM 0 HG2 LYS A 63 4.285 -3.690 -1.781 1.00 0.75 H new ATOM 0 HG3 LYS A 63 3.213 -5.076 -1.733 1.00 0.75 H new ATOM 0 HD2 LYS A 63 1.786 -2.597 -2.542 1.00 0.72 H new ATOM 0 HD3 LYS A 63 3.114 -2.970 -3.623 1.00 0.72 H new ATOM 0 HE2 LYS A 63 2.157 -5.409 -3.664 1.00 0.83 H new ATOM 0 HE3 LYS A 63 0.714 -4.726 -2.942 1.00 0.83 H new ATOM 0 HZ1 LYS A 63 0.557 -4.752 -5.357 1.00 1.71 H new ATOM 0 HZ2 LYS A 63 0.568 -3.151 -4.793 1.00 1.71 H new ATOM 0 HZ3 LYS A 63 1.966 -3.813 -5.492 1.00 1.71 H new ATOM 1034 N ILE A 64 3.718 -1.828 1.983 1.00 0.41 N ATOM 1035 CA ILE A 64 4.429 -0.638 2.535 1.00 0.44 C ATOM 1036 C ILE A 64 5.663 -1.096 3.323 1.00 0.43 C ATOM 1037 O ILE A 64 6.760 -0.623 3.102 1.00 0.45 O ATOM 1038 CB ILE A 64 3.451 0.138 3.455 1.00 0.48 C ATOM 1039 CG1 ILE A 64 2.584 1.102 2.619 1.00 0.51 C ATOM 1040 CG2 ILE A 64 4.209 0.941 4.521 1.00 0.53 C ATOM 1041 CD1 ILE A 64 1.439 0.333 1.972 1.00 0.49 C ATOM 0 H ILE A 64 2.710 -1.840 2.141 1.00 0.41 H new ATOM 0 HA ILE A 64 4.761 0.015 1.728 1.00 0.44 H new ATOM 0 HB ILE A 64 2.815 -0.594 3.953 1.00 0.48 H new ATOM 0 HG12 ILE A 64 2.189 1.895 3.254 1.00 0.51 H new ATOM 0 HG13 ILE A 64 3.192 1.581 1.852 1.00 0.51 H new ATOM 0 HG21 ILE A 64 3.496 1.474 5.150 1.00 0.53 H new ATOM 0 HG22 ILE A 64 4.799 0.262 5.136 1.00 0.53 H new ATOM 0 HG23 ILE A 64 4.870 1.658 4.035 1.00 0.53 H new ATOM 0 HD11 ILE A 64 0.829 1.017 1.382 1.00 0.49 H new ATOM 0 HD12 ILE A 64 1.843 -0.444 1.323 1.00 0.49 H new ATOM 0 HD13 ILE A 64 0.825 -0.125 2.747 1.00 0.49 H new ATOM 1053 N ALA A 65 5.491 -1.994 4.247 1.00 0.48 N ATOM 1054 CA ALA A 65 6.651 -2.459 5.057 1.00 0.53 C ATOM 1055 C ALA A 65 7.732 -3.044 4.137 1.00 0.46 C ATOM 1056 O ALA A 65 8.912 -2.910 4.389 1.00 0.49 O ATOM 1057 CB ALA A 65 6.167 -3.526 6.059 1.00 0.63 C ATOM 0 H ALA A 65 4.597 -2.428 4.478 1.00 0.48 H new ATOM 0 HA ALA A 65 7.081 -1.618 5.602 1.00 0.53 H new ATOM 0 HB1 ALA A 65 7.010 -3.873 6.657 1.00 0.63 H new ATOM 0 HB2 ALA A 65 5.411 -3.093 6.714 1.00 0.63 H new ATOM 0 HB3 ALA A 65 5.737 -4.367 5.515 1.00 0.63 H new ATOM 1063 N GLU A 66 7.340 -3.715 3.089 1.00 0.45 N ATOM 1064 CA GLU A 66 8.347 -4.331 2.172 1.00 0.47 C ATOM 1065 C GLU A 66 8.977 -3.276 1.242 1.00 0.44 C ATOM 1066 O GLU A 66 10.162 -3.310 0.982 1.00 0.51 O ATOM 1067 CB GLU A 66 7.655 -5.440 1.337 1.00 0.56 C ATOM 1068 CG GLU A 66 8.091 -6.832 1.822 1.00 1.27 C ATOM 1069 CD GLU A 66 7.113 -7.887 1.305 1.00 1.80 C ATOM 1070 OE1 GLU A 66 5.919 -7.649 1.385 1.00 2.51 O ATOM 1071 OE2 GLU A 66 7.575 -8.915 0.838 1.00 2.31 O ATOM 0 H GLU A 66 6.366 -3.865 2.826 1.00 0.45 H new ATOM 0 HA GLU A 66 9.150 -4.762 2.769 1.00 0.47 H new ATOM 0 HB2 GLU A 66 6.572 -5.343 1.419 1.00 0.56 H new ATOM 0 HB3 GLU A 66 7.907 -5.320 0.283 1.00 0.56 H new ATOM 0 HG2 GLU A 66 9.098 -7.052 1.469 1.00 1.27 H new ATOM 0 HG3 GLU A 66 8.123 -6.855 2.911 1.00 1.27 H new ATOM 1078 N LEU A 67 8.203 -2.370 0.706 1.00 0.43 N ATOM 1079 CA LEU A 67 8.790 -1.362 -0.233 1.00 0.45 C ATOM 1080 C LEU A 67 9.717 -0.388 0.500 1.00 0.48 C ATOM 1081 O LEU A 67 10.803 -0.102 0.044 1.00 0.62 O ATOM 1082 CB LEU A 67 7.667 -0.585 -0.925 1.00 0.52 C ATOM 1083 CG LEU A 67 6.980 -1.473 -1.982 1.00 0.68 C ATOM 1084 CD1 LEU A 67 5.715 -0.763 -2.518 1.00 1.09 C ATOM 1085 CD2 LEU A 67 7.956 -1.774 -3.148 1.00 1.12 C ATOM 0 H LEU A 67 7.201 -2.282 0.873 1.00 0.43 H new ATOM 0 HA LEU A 67 9.381 -1.897 -0.976 1.00 0.45 H new ATOM 0 HB2 LEU A 67 6.936 -0.253 -0.188 1.00 0.52 H new ATOM 0 HB3 LEU A 67 8.072 0.310 -1.398 1.00 0.52 H new ATOM 0 HG LEU A 67 6.691 -2.416 -1.518 1.00 0.68 H new ATOM 0 HD11 LEU A 67 5.233 -1.394 -3.265 1.00 1.09 H new ATOM 0 HD12 LEU A 67 5.024 -0.581 -1.695 1.00 1.09 H new ATOM 0 HD13 LEU A 67 5.996 0.187 -2.973 1.00 1.09 H new ATOM 0 HD21 LEU A 67 7.458 -2.402 -3.887 1.00 1.12 H new ATOM 0 HD22 LEU A 67 8.264 -0.839 -3.615 1.00 1.12 H new ATOM 0 HD23 LEU A 67 8.833 -2.294 -2.763 1.00 1.12 H new ATOM 1097 N GLN A 68 9.321 0.125 1.625 1.00 0.50 N ATOM 1098 CA GLN A 68 10.221 1.071 2.346 1.00 0.67 C ATOM 1099 C GLN A 68 11.442 0.300 2.842 1.00 0.74 C ATOM 1100 O GLN A 68 12.555 0.789 2.841 1.00 0.95 O ATOM 1101 CB GLN A 68 9.500 1.653 3.570 1.00 0.82 C ATOM 1102 CG GLN A 68 8.459 2.690 3.151 1.00 0.84 C ATOM 1103 CD GLN A 68 7.911 3.370 4.410 1.00 0.98 C ATOM 1104 OE1 GLN A 68 6.623 3.402 4.617 1.00 1.61 O flip ATOM 1105 NE2 GLN A 68 8.666 3.870 5.220 1.00 1.24 N flip ATOM 0 H GLN A 68 8.426 -0.063 2.076 1.00 0.50 H new ATOM 0 HA GLN A 68 10.510 1.876 1.670 1.00 0.67 H new ATOM 0 HB2 GLN A 68 9.016 0.851 4.127 1.00 0.82 H new ATOM 0 HB3 GLN A 68 10.227 2.112 4.240 1.00 0.82 H new ATOM 0 HG2 GLN A 68 8.907 3.429 2.487 1.00 0.84 H new ATOM 0 HG3 GLN A 68 7.651 2.212 2.597 1.00 0.84 H new ATOM 0 HE21 GLN A 68 9.673 3.846 5.061 1.00 1.24 H new ATOM 0 HE22 GLN A 68 8.293 4.313 6.059 1.00 1.24 H new ATOM 1114 N LYS A 69 11.215 -0.890 3.307 1.00 0.71 N ATOM 1115 CA LYS A 69 12.315 -1.722 3.861 1.00 0.90 C ATOM 1116 C LYS A 69 13.149 -2.400 2.762 1.00 0.91 C ATOM 1117 O LYS A 69 14.313 -2.686 2.964 1.00 1.15 O ATOM 1118 CB LYS A 69 11.683 -2.792 4.743 1.00 1.00 C ATOM 1119 CG LYS A 69 12.759 -3.488 5.596 1.00 1.49 C ATOM 1120 CD LYS A 69 12.291 -4.898 5.992 1.00 1.60 C ATOM 1121 CE LYS A 69 11.155 -4.821 7.037 1.00 1.70 C ATOM 1122 NZ LYS A 69 11.674 -5.278 8.353 1.00 2.32 N ATOM 0 H LYS A 69 10.296 -1.332 3.328 1.00 0.71 H new ATOM 0 HA LYS A 69 12.991 -1.078 4.423 1.00 0.90 H new ATOM 0 HB2 LYS A 69 10.932 -2.341 5.391 1.00 1.00 H new ATOM 0 HB3 LYS A 69 11.170 -3.527 4.123 1.00 1.00 H new ATOM 0 HG2 LYS A 69 13.693 -3.550 5.037 1.00 1.49 H new ATOM 0 HG3 LYS A 69 12.962 -2.899 6.491 1.00 1.49 H new ATOM 0 HD2 LYS A 69 11.944 -5.433 5.108 1.00 1.60 H new ATOM 0 HD3 LYS A 69 13.129 -5.464 6.399 1.00 1.60 H new ATOM 0 HE2 LYS A 69 10.783 -3.799 7.114 1.00 1.70 H new ATOM 0 HE3 LYS A 69 10.316 -5.443 6.727 1.00 1.70 H new ATOM 0 HZ1 LYS A 69 10.914 -5.229 9.062 1.00 2.32 H new ATOM 0 HZ2 LYS A 69 12.009 -6.259 8.272 1.00 2.32 H new ATOM 0 HZ3 LYS A 69 12.462 -4.666 8.647 1.00 2.32 H new ATOM 1136 N ASP A 70 12.580 -2.698 1.615 1.00 0.80 N ATOM 1137 CA ASP A 70 13.378 -3.397 0.553 1.00 0.97 C ATOM 1138 C ASP A 70 13.956 -2.383 -0.428 1.00 1.08 C ATOM 1139 O ASP A 70 14.999 -2.600 -1.013 1.00 1.34 O ATOM 1140 CB ASP A 70 12.474 -4.378 -0.200 1.00 1.04 C ATOM 1141 CG ASP A 70 13.339 -5.397 -0.947 1.00 1.38 C ATOM 1142 OD1 ASP A 70 14.066 -4.989 -1.839 1.00 2.10 O ATOM 1143 OD2 ASP A 70 13.266 -6.567 -0.609 1.00 1.85 O ATOM 0 H ASP A 70 11.612 -2.491 1.370 1.00 0.80 H new ATOM 0 HA ASP A 70 14.198 -3.938 1.025 1.00 0.97 H new ATOM 0 HB2 ASP A 70 11.812 -4.889 0.499 1.00 1.04 H new ATOM 0 HB3 ASP A 70 11.839 -3.838 -0.903 1.00 1.04 H new ATOM 1148 N ILE A 71 13.301 -1.277 -0.610 1.00 1.05 N ATOM 1149 CA ILE A 71 13.838 -0.261 -1.550 1.00 1.31 C ATOM 1150 C ILE A 71 14.977 0.463 -0.857 1.00 1.45 C ATOM 1151 O ILE A 71 15.906 0.931 -1.483 1.00 1.85 O ATOM 1152 CB ILE A 71 12.756 0.773 -1.873 1.00 1.49 C ATOM 1153 CG1 ILE A 71 11.497 0.084 -2.461 1.00 1.54 C ATOM 1154 CG2 ILE A 71 13.329 1.804 -2.856 1.00 2.03 C ATOM 1155 CD1 ILE A 71 11.573 -0.018 -3.987 1.00 1.78 C ATOM 0 H ILE A 71 12.423 -1.032 -0.153 1.00 1.05 H new ATOM 0 HA ILE A 71 14.169 -0.749 -2.467 1.00 1.31 H new ATOM 0 HB ILE A 71 12.452 1.281 -0.957 1.00 1.49 H new ATOM 0 HG12 ILE A 71 11.394 -0.913 -2.034 1.00 1.54 H new ATOM 0 HG13 ILE A 71 10.607 0.646 -2.177 1.00 1.54 H new ATOM 0 HG21 ILE A 71 12.565 2.545 -3.092 1.00 2.03 H new ATOM 0 HG22 ILE A 71 14.188 2.300 -2.404 1.00 2.03 H new ATOM 0 HG23 ILE A 71 13.641 1.300 -3.771 1.00 2.03 H new ATOM 0 HD11 ILE A 71 10.674 -0.506 -4.364 1.00 1.78 H new ATOM 0 HD12 ILE A 71 11.650 0.981 -4.415 1.00 1.78 H new ATOM 0 HD13 ILE A 71 12.449 -0.602 -4.269 1.00 1.78 H new ATOM 1167 N HIS A 72 14.889 0.587 0.443 1.00 1.76 N ATOM 1168 CA HIS A 72 15.941 1.317 1.206 1.00 2.06 C ATOM 1169 C HIS A 72 16.920 0.357 1.881 1.00 2.78 C ATOM 1170 O HIS A 72 16.672 -0.146 2.958 1.00 3.29 O ATOM 1171 CB HIS A 72 15.253 2.208 2.264 1.00 2.28 C ATOM 1172 CG HIS A 72 15.864 3.577 2.225 1.00 2.78 C ATOM 1173 ND1 HIS A 72 16.822 3.990 3.130 1.00 3.63 N ATOM 1174 CD2 HIS A 72 15.695 4.608 1.350 1.00 3.00 C ATOM 1175 CE1 HIS A 72 17.198 5.231 2.777 1.00 4.30 C ATOM 1176 NE2 HIS A 72 16.540 5.659 1.693 1.00 3.95 N ATOM 0 H HIS A 72 14.129 0.211 1.010 1.00 1.76 H new ATOM 0 HA HIS A 72 16.518 1.928 0.512 1.00 2.06 H new ATOM 0 HB2 HIS A 72 14.183 2.268 2.066 1.00 2.28 H new ATOM 0 HB3 HIS A 72 15.370 1.772 3.256 1.00 2.28 H new ATOM 0 HD2 HIS A 72 15.009 4.609 0.516 1.00 3.00 H new ATOM 0 HE1 HIS A 72 17.941 5.812 3.304 1.00 4.30 H new ATOM 0 HE2 HIS A 72 16.637 6.558 1.222 1.00 3.95 H new ATOM 1184 N ASP A 73 18.055 0.148 1.280 1.00 3.34 N ATOM 1185 CA ASP A 73 19.072 -0.729 1.914 1.00 4.20 C ATOM 1186 C ASP A 73 18.428 -2.073 2.288 1.00 4.59 C ATOM 1187 O ASP A 73 17.780 -2.197 3.309 1.00 5.15 O ATOM 1188 CB ASP A 73 19.600 -0.002 3.178 1.00 4.79 C ATOM 1189 CG ASP A 73 21.132 0.007 3.199 1.00 5.55 C ATOM 1190 OD1 ASP A 73 21.712 0.635 2.328 1.00 5.90 O ATOM 1191 OD2 ASP A 73 21.697 -0.617 4.081 1.00 6.09 O ATOM 0 H ASP A 73 18.322 0.546 0.379 1.00 3.34 H new ATOM 0 HA ASP A 73 19.898 -0.929 1.231 1.00 4.20 H new ATOM 0 HB2 ASP A 73 19.225 1.021 3.198 1.00 4.79 H new ATOM 0 HB3 ASP A 73 19.222 -0.497 4.073 1.00 4.79 H new TER 1196 ASP A 73 END