USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 404 hydrogens (0 hets) 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 18 HIS :FLIP no HE2:sc= 0.12 F(o=-0.21,f=0.3) USER MOD Set 1.2: A 39 TYR OH : rot -74:sc= 0.184 USER MOD Single : A 1 VAL N :NH3+ -109:sc= -0.261 (180deg=-0.403) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS :FLIP no HE2:sc= 0.101 F(o=-0.55,f=0.1) USER MOD Single : A 6 ASN : amide:sc=-0.00123 X(o=-0.0012,f=0) USER MOD Single : A 11 SER OG : rot 43:sc= 0.0396 USER MOD Single : A 12 HIS : no HD1:sc= -0.0155 X(o=-0.016,f=-0.016) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 MET CE :methyl -179:sc= 0 (180deg=-0.00551) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.023 16.537 8.945 1.00 0.00 N ATOM 2 CA VAL A 1 6.203 15.308 9.034 1.00 0.00 C ATOM 3 C VAL A 1 4.886 15.552 9.686 1.00 0.00 C ATOM 4 O VAL A 1 4.769 16.410 10.560 1.00 0.00 O ATOM 5 CB VAL A 1 6.929 14.181 9.706 1.00 0.00 C ATOM 6 CG1 VAL A 1 8.151 13.761 8.874 1.00 0.00 C ATOM 7 CG2 VAL A 1 7.332 14.515 11.153 1.00 0.00 C ATOM 0 H1 VAL A 1 7.074 16.850 7.954 1.00 0.00 H new ATOM 0 H2 VAL A 1 6.590 17.286 9.523 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.982 16.340 9.295 1.00 0.00 H new ATOM 0 HA VAL A 1 6.011 15.006 8.005 1.00 0.00 H new ATOM 0 HB VAL A 1 6.237 13.341 9.765 1.00 0.00 H new ATOM 0 HG11 VAL A 1 8.668 12.942 9.374 1.00 0.00 H new ATOM 0 HG12 VAL A 1 7.824 13.434 7.887 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.829 14.608 8.770 1.00 0.00 H new ATOM 0 HG21 VAL A 1 7.854 13.664 11.591 1.00 0.00 H new ATOM 0 HG22 VAL A 1 7.989 15.385 11.156 1.00 0.00 H new ATOM 0 HG23 VAL A 1 6.439 14.733 11.738 1.00 0.00 H new ATOM 19 N VAL A 2 3.821 14.846 9.269 1.00 0.00 N ATOM 20 CA VAL A 2 2.520 14.934 9.858 1.00 0.00 C ATOM 21 C VAL A 2 2.015 13.552 10.095 1.00 0.00 C ATOM 22 O VAL A 2 2.272 12.634 9.319 1.00 0.00 O ATOM 23 CB VAL A 2 1.528 15.679 9.015 1.00 0.00 C ATOM 24 CG1 VAL A 2 1.921 17.165 8.952 1.00 0.00 C ATOM 25 CG2 VAL A 2 1.376 15.086 7.604 1.00 0.00 C ATOM 0 H VAL A 2 3.867 14.188 8.491 1.00 0.00 H new ATOM 0 HA VAL A 2 2.624 15.495 10.787 1.00 0.00 H new ATOM 0 HB VAL A 2 0.551 15.579 9.488 1.00 0.00 H new ATOM 0 HG11 VAL A 2 1.200 17.706 8.339 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.928 17.583 9.959 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.914 17.260 8.513 1.00 0.00 H new ATOM 0 HG21 VAL A 2 0.645 15.667 7.042 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.337 15.117 7.091 1.00 0.00 H new ATOM 0 HG23 VAL A 2 1.038 14.052 7.678 1.00 0.00 H new ATOM 35 N SER A 3 1.247 13.350 11.181 1.00 0.00 N ATOM 36 CA SER A 3 0.655 12.092 11.517 1.00 0.00 C ATOM 37 C SER A 3 -0.788 12.055 11.148 1.00 0.00 C ATOM 38 O SER A 3 -1.630 11.523 11.871 1.00 0.00 O ATOM 39 CB SER A 3 0.784 11.780 13.018 1.00 0.00 C ATOM 40 OG SER A 3 2.149 11.724 13.405 1.00 0.00 O ATOM 0 H SER A 3 1.030 14.090 11.849 1.00 0.00 H new ATOM 0 HA SER A 3 1.199 11.339 10.947 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.268 12.544 13.599 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.299 10.829 13.240 1.00 0.00 H new ATOM 0 HG SER A 3 2.210 11.526 14.363 1.00 0.00 H new ATOM 46 N HIS A 4 -1.155 12.633 9.991 1.00 0.00 N ATOM 47 CA HIS A 4 -2.475 12.592 9.441 1.00 0.00 C ATOM 48 C HIS A 4 -2.394 12.050 8.055 1.00 0.00 C ATOM 49 O HIS A 4 -1.319 12.043 7.458 1.00 0.00 O ATOM 50 CB HIS A 4 -3.160 13.969 9.477 1.00 0.00 C ATOM 51 CG HIS A 4 -3.500 14.421 10.866 1.00 0.00 C ATOM 52 ND1 HIS A 4 -3.657 13.710 12.014 1.00 0.00 N flip ATOM 53 CD2 HIS A 4 -3.826 15.718 11.167 1.00 0.00 C flip ATOM 54 CE1 HIS A 4 -4.073 14.592 12.975 1.00 0.00 C flip ATOM 55 NE2 HIS A 4 -4.165 15.797 12.440 1.00 0.00 N flip ATOM 0 H HIS A 4 -0.499 13.155 9.410 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.097 11.937 10.051 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.506 14.706 9.012 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -4.072 13.930 8.881 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -3.496 12.710 12.136 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -3.808 16.545 10.472 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -4.291 14.343 14.003 1.00 0.00 H new ATOM 64 N PHE A 5 -3.510 11.535 7.509 1.00 0.00 N ATOM 65 CA PHE A 5 -3.526 10.756 6.310 1.00 0.00 C ATOM 66 C PHE A 5 -4.035 11.504 5.125 1.00 0.00 C ATOM 67 O PHE A 5 -4.968 12.300 5.223 1.00 0.00 O ATOM 68 CB PHE A 5 -4.373 9.496 6.556 1.00 0.00 C ATOM 69 CG PHE A 5 -3.949 8.350 5.703 1.00 0.00 C ATOM 70 CD1 PHE A 5 -2.952 7.505 6.130 1.00 0.00 C ATOM 71 CD2 PHE A 5 -4.530 8.133 4.476 1.00 0.00 C ATOM 72 CE1 PHE A 5 -2.541 6.454 5.344 1.00 0.00 C ATOM 73 CE2 PHE A 5 -4.125 7.085 3.684 1.00 0.00 C ATOM 74 CZ PHE A 5 -3.132 6.241 4.120 1.00 0.00 C ATOM 0 H PHE A 5 -4.435 11.666 7.918 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.496 10.490 6.072 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.299 9.211 7.605 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -5.421 9.722 6.361 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.487 7.668 7.091 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.312 8.793 4.131 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.756 5.797 5.687 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.586 6.925 2.721 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.816 5.412 3.503 1.00 0.00 H new ATOM 84 N ASN A 6 -3.460 11.287 3.930 1.00 0.00 N ATOM 85 CA ASN A 6 -3.855 11.909 2.704 1.00 0.00 C ATOM 86 C ASN A 6 -4.242 10.898 1.680 1.00 0.00 C ATOM 87 O ASN A 6 -3.888 9.724 1.776 1.00 0.00 O ATOM 88 CB ASN A 6 -2.709 12.789 2.179 1.00 0.00 C ATOM 89 CG ASN A 6 -3.237 13.990 1.406 1.00 0.00 C ATOM 90 OD1 ASN A 6 -3.551 15.014 2.010 1.00 0.00 O ATOM 91 ND2 ASN A 6 -3.369 13.875 0.057 1.00 0.00 N ATOM 0 H ASN A 6 -2.678 10.643 3.812 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.729 12.530 2.901 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.100 13.132 3.015 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.060 12.197 1.534 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -3.739 14.654 -0.487 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -3.098 13.010 -0.410 1.00 0.00 H new ATOM 98 N ASP A 7 -4.986 11.308 0.638 1.00 0.00 N ATOM 99 CA ASP A 7 -5.376 10.461 -0.445 1.00 0.00 C ATOM 100 C ASP A 7 -4.367 10.406 -1.541 1.00 0.00 C ATOM 101 O ASP A 7 -3.231 10.858 -1.409 1.00 0.00 O ATOM 102 CB ASP A 7 -6.793 10.812 -0.929 1.00 0.00 C ATOM 103 CG ASP A 7 -6.949 12.153 -1.632 1.00 0.00 C ATOM 104 OD1 ASP A 7 -6.125 13.085 -1.433 1.00 0.00 O ATOM 105 OD2 ASP A 7 -7.945 12.300 -2.389 1.00 0.00 O ATOM 0 H ASP A 7 -5.328 12.264 0.546 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.413 9.440 -0.065 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -7.127 10.028 -1.608 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -7.463 10.796 -0.069 1.00 0.00 H new ATOM 110 N CYS A 8 -4.751 9.805 -2.681 1.00 0.00 N ATOM 111 CA CYS A 8 -3.892 9.541 -3.795 1.00 0.00 C ATOM 112 C CYS A 8 -4.078 10.553 -4.872 1.00 0.00 C ATOM 113 O CYS A 8 -5.053 11.303 -4.847 1.00 0.00 O ATOM 114 CB CYS A 8 -4.191 8.156 -4.394 1.00 0.00 C ATOM 115 SG CYS A 8 -4.339 6.862 -3.129 1.00 0.00 S ATOM 0 H CYS A 8 -5.708 9.487 -2.834 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.868 9.582 -3.423 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.117 8.205 -4.968 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.398 7.887 -5.091 1.00 0.00 H new ATOM 120 N PRO A 9 -3.241 10.613 -5.865 1.00 0.00 N ATOM 121 CA PRO A 9 -3.529 11.276 -7.104 1.00 0.00 C ATOM 122 C PRO A 9 -4.647 10.675 -7.884 1.00 0.00 C ATOM 123 O PRO A 9 -5.194 9.645 -7.492 1.00 0.00 O ATOM 124 CB PRO A 9 -2.227 11.186 -7.897 1.00 0.00 C ATOM 125 CG PRO A 9 -1.142 11.134 -6.810 1.00 0.00 C ATOM 126 CD PRO A 9 -1.833 10.264 -5.746 1.00 0.00 C ATOM 0 HA PRO A 9 -3.863 12.295 -6.907 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.204 10.298 -8.529 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.097 12.047 -8.552 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.217 10.685 -7.172 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.889 12.125 -6.432 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.668 9.202 -5.930 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -1.452 10.477 -4.747 1.00 0.00 H new ATOM 134 N LEU A 10 -5.021 11.304 -9.012 1.00 0.00 N ATOM 135 CA LEU A 10 -6.172 11.007 -9.808 1.00 0.00 C ATOM 136 C LEU A 10 -6.256 9.598 -10.283 1.00 0.00 C ATOM 137 O LEU A 10 -7.294 8.953 -10.137 1.00 0.00 O ATOM 138 CB LEU A 10 -6.295 11.954 -11.014 1.00 0.00 C ATOM 139 CG LEU A 10 -6.480 13.452 -10.720 1.00 0.00 C ATOM 140 CD1 LEU A 10 -7.615 13.734 -9.721 1.00 0.00 C ATOM 141 CD2 LEU A 10 -5.190 14.184 -10.314 1.00 0.00 C ATOM 0 H LEU A 10 -4.478 12.078 -9.395 1.00 0.00 H new ATOM 0 HA LEU A 10 -7.007 11.161 -9.125 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -5.400 11.839 -11.626 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -7.139 11.622 -11.618 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.775 13.871 -11.682 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.695 14.808 -9.555 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -8.556 13.358 -10.123 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -7.400 13.236 -8.776 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.412 15.234 -10.125 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.784 13.731 -9.410 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.459 14.106 -11.119 1.00 0.00 H new ATOM 153 N SER A 11 -5.164 9.047 -10.840 1.00 0.00 N ATOM 154 CA SER A 11 -5.022 7.640 -11.058 1.00 0.00 C ATOM 155 C SER A 11 -4.454 6.997 -9.840 1.00 0.00 C ATOM 156 O SER A 11 -3.274 7.136 -9.520 1.00 0.00 O ATOM 157 CB SER A 11 -4.215 7.251 -12.308 1.00 0.00 C ATOM 158 OG SER A 11 -2.959 7.905 -12.413 1.00 0.00 O ATOM 0 H SER A 11 -4.359 9.593 -11.147 1.00 0.00 H new ATOM 0 HA SER A 11 -6.028 7.268 -11.254 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.052 6.173 -12.301 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.807 7.479 -13.195 1.00 0.00 H new ATOM 0 HG SER A 11 -2.517 7.908 -11.538 1.00 0.00 H new ATOM 164 N HIS A 12 -5.293 6.274 -9.074 1.00 0.00 N ATOM 165 CA HIS A 12 -4.931 5.797 -7.776 1.00 0.00 C ATOM 166 C HIS A 12 -4.348 4.426 -7.804 1.00 0.00 C ATOM 167 O HIS A 12 -3.382 4.155 -7.092 1.00 0.00 O ATOM 168 CB HIS A 12 -6.078 5.885 -6.755 1.00 0.00 C ATOM 169 CG HIS A 12 -7.098 4.784 -6.763 1.00 0.00 C ATOM 170 ND1 HIS A 12 -8.144 4.712 -7.645 1.00 0.00 N ATOM 171 CD2 HIS A 12 -7.199 3.697 -5.953 1.00 0.00 C ATOM 172 CE1 HIS A 12 -8.852 3.627 -7.394 1.00 0.00 C ATOM 173 NE2 HIS A 12 -8.301 2.998 -6.371 1.00 0.00 N ATOM 0 H HIS A 12 -6.237 6.017 -9.362 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.150 6.477 -7.438 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.639 5.929 -5.758 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.600 6.828 -6.916 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.539 3.435 -5.139 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -9.732 3.308 -7.933 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -8.642 2.130 -5.958 1.00 0.00 H new ATOM 182 N ASP A 13 -4.879 3.512 -8.634 1.00 0.00 N ATOM 183 CA ASP A 13 -4.354 2.191 -8.785 1.00 0.00 C ATOM 184 C ASP A 13 -3.504 2.089 -10.006 1.00 0.00 C ATOM 185 O ASP A 13 -3.711 2.779 -11.003 1.00 0.00 O ATOM 186 CB ASP A 13 -5.480 1.149 -8.891 1.00 0.00 C ATOM 187 CG ASP A 13 -6.030 0.727 -7.536 1.00 0.00 C ATOM 188 OD1 ASP A 13 -5.363 0.911 -6.483 1.00 0.00 O ATOM 189 OD2 ASP A 13 -7.124 0.102 -7.534 1.00 0.00 O ATOM 0 H ASP A 13 -5.696 3.696 -9.216 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.754 1.989 -7.898 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -6.290 1.558 -9.494 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.105 0.270 -9.415 1.00 0.00 H new ATOM 194 N GLY A 14 -2.498 1.198 -9.979 1.00 0.00 N ATOM 195 CA GLY A 14 -1.695 0.901 -11.125 1.00 0.00 C ATOM 196 C GLY A 14 -0.650 -0.116 -10.821 1.00 0.00 C ATOM 197 O GLY A 14 -0.764 -1.273 -11.222 1.00 0.00 O ATOM 0 H GLY A 14 -2.236 0.673 -9.145 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.332 0.537 -11.931 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.220 1.815 -11.482 1.00 0.00 H new ATOM 201 N TYR A 15 0.429 0.294 -10.130 1.00 0.00 N ATOM 202 CA TYR A 15 1.571 -0.523 -9.864 1.00 0.00 C ATOM 203 C TYR A 15 1.440 -1.323 -8.614 1.00 0.00 C ATOM 204 O TYR A 15 1.998 -2.412 -8.491 1.00 0.00 O ATOM 205 CB TYR A 15 2.814 0.382 -9.793 1.00 0.00 C ATOM 206 CG TYR A 15 4.097 -0.373 -9.845 1.00 0.00 C ATOM 207 CD1 TYR A 15 4.474 -1.015 -11.000 1.00 0.00 C ATOM 208 CD2 TYR A 15 4.931 -0.423 -8.752 1.00 0.00 C ATOM 209 CE1 TYR A 15 5.674 -1.685 -11.070 1.00 0.00 C ATOM 210 CE2 TYR A 15 6.136 -1.080 -8.818 1.00 0.00 C ATOM 211 CZ TYR A 15 6.514 -1.706 -9.982 1.00 0.00 C ATOM 212 OH TYR A 15 7.783 -2.317 -10.073 1.00 0.00 O ATOM 0 H TYR A 15 0.508 1.234 -9.741 1.00 0.00 H new ATOM 0 HA TYR A 15 1.663 -1.245 -10.675 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.785 1.093 -10.619 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.780 0.963 -8.871 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.822 -0.994 -11.861 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.635 0.059 -7.832 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.956 -2.194 -11.980 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.786 -1.105 -7.956 1.00 0.00 H new ATOM 0 HH TYR A 15 8.246 -2.240 -9.213 1.00 0.00 H new ATOM 222 N CYS A 16 0.693 -0.810 -7.619 1.00 0.00 N ATOM 223 CA CYS A 16 0.549 -1.406 -6.327 1.00 0.00 C ATOM 224 C CYS A 16 -0.654 -2.286 -6.298 1.00 0.00 C ATOM 225 O CYS A 16 -1.792 -1.822 -6.336 1.00 0.00 O ATOM 226 CB CYS A 16 0.475 -0.271 -5.291 1.00 0.00 C ATOM 227 SG CYS A 16 0.783 -0.741 -3.564 1.00 0.00 S ATOM 0 H CYS A 16 0.167 0.058 -7.720 1.00 0.00 H new ATOM 0 HA CYS A 16 1.401 -2.043 -6.089 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.197 0.496 -5.571 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.514 0.184 -5.351 1.00 0.00 H new ATOM 232 N LEU A 17 -0.456 -3.616 -6.271 1.00 0.00 N ATOM 233 CA LEU A 17 -1.460 -4.615 -6.468 1.00 0.00 C ATOM 234 C LEU A 17 -2.179 -5.011 -5.225 1.00 0.00 C ATOM 235 O LEU A 17 -1.817 -4.623 -4.115 1.00 0.00 O ATOM 236 CB LEU A 17 -0.849 -5.845 -7.160 1.00 0.00 C ATOM 237 CG LEU A 17 -0.907 -5.828 -8.697 1.00 0.00 C ATOM 238 CD1 LEU A 17 -0.247 -4.598 -9.345 1.00 0.00 C ATOM 239 CD2 LEU A 17 -0.247 -7.102 -9.252 1.00 0.00 C ATOM 0 H LEU A 17 0.465 -4.019 -6.100 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.217 -4.164 -7.109 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.193 -5.935 -6.853 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.365 -6.736 -6.803 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.965 -5.781 -8.954 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.334 -4.668 -10.429 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.746 -3.693 -8.999 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.806 -4.561 -9.067 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.289 -7.089 -10.341 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.793 -7.143 -8.929 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.777 -7.978 -8.879 1.00 0.00 H new ATOM 251 N HIS A 18 -3.258 -5.800 -5.374 1.00 0.00 N ATOM 252 CA HIS A 18 -4.155 -6.269 -4.364 1.00 0.00 C ATOM 253 C HIS A 18 -4.849 -5.224 -3.560 1.00 0.00 C ATOM 254 O HIS A 18 -4.980 -5.341 -2.342 1.00 0.00 O ATOM 255 CB HIS A 18 -3.540 -7.354 -3.464 1.00 0.00 C ATOM 256 CG HIS A 18 -3.730 -8.760 -3.953 1.00 0.00 C ATOM 257 ND1 HIS A 18 -4.375 -9.270 -5.036 1.00 0.00 N flip ATOM 258 CD2 HIS A 18 -3.362 -9.825 -3.174 1.00 0.00 C flip ATOM 259 CE1 HIS A 18 -4.379 -10.631 -4.881 1.00 0.00 C flip ATOM 260 NE2 HIS A 18 -3.764 -10.940 -3.755 1.00 0.00 N flip ATOM 0 H HIS A 18 -3.527 -6.143 -6.296 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.948 -6.727 -4.955 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.472 -7.160 -3.364 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.974 -7.269 -2.468 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -4.777 -8.743 -5.811 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -2.829 -9.763 -2.237 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.816 -11.338 -5.570 1.00 0.00 H new ATOM 269 N ASP A 19 -5.337 -4.148 -4.203 1.00 0.00 N ATOM 270 CA ASP A 19 -5.841 -2.974 -3.561 1.00 0.00 C ATOM 271 C ASP A 19 -4.792 -2.340 -2.714 1.00 0.00 C ATOM 272 O ASP A 19 -4.741 -2.480 -1.493 1.00 0.00 O ATOM 273 CB ASP A 19 -7.178 -3.198 -2.836 1.00 0.00 C ATOM 274 CG ASP A 19 -8.357 -2.661 -3.635 1.00 0.00 C ATOM 275 OD1 ASP A 19 -8.551 -1.416 -3.629 1.00 0.00 O ATOM 276 OD2 ASP A 19 -9.124 -3.468 -4.225 1.00 0.00 O ATOM 0 H ASP A 19 -5.382 -4.095 -5.221 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.089 -2.257 -4.344 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.318 -4.264 -2.655 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -7.148 -2.710 -1.862 1.00 0.00 H new ATOM 281 N GLY A 20 -3.850 -1.634 -3.367 1.00 0.00 N ATOM 282 CA GLY A 20 -2.734 -1.016 -2.721 1.00 0.00 C ATOM 283 C GLY A 20 -3.087 0.333 -2.198 1.00 0.00 C ATOM 284 O GLY A 20 -3.595 1.180 -2.931 1.00 0.00 O ATOM 0 H GLY A 20 -3.866 -1.489 -4.377 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.391 -1.647 -1.901 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -1.906 -0.930 -3.425 1.00 0.00 H new ATOM 288 N VAL A 21 -2.821 0.589 -0.905 1.00 0.00 N ATOM 289 CA VAL A 21 -3.182 1.803 -0.241 1.00 0.00 C ATOM 290 C VAL A 21 -2.171 2.859 -0.530 1.00 0.00 C ATOM 291 O VAL A 21 -1.097 2.906 0.068 1.00 0.00 O ATOM 292 CB VAL A 21 -3.351 1.632 1.240 1.00 0.00 C ATOM 293 CG1 VAL A 21 -3.907 2.925 1.862 1.00 0.00 C ATOM 294 CG2 VAL A 21 -4.313 0.465 1.518 1.00 0.00 C ATOM 0 H VAL A 21 -2.337 -0.074 -0.299 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.154 2.105 -0.632 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.380 1.415 1.686 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.026 2.790 2.937 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.215 3.746 1.674 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.874 3.156 1.416 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.435 0.342 2.594 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.282 0.676 1.065 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.906 -0.452 1.092 1.00 0.00 H new ATOM 304 N CYS A 22 -2.479 3.741 -1.497 1.00 0.00 N ATOM 305 CA CYS A 22 -1.618 4.797 -1.931 1.00 0.00 C ATOM 306 C CYS A 22 -1.787 6.026 -1.103 1.00 0.00 C ATOM 307 O CYS A 22 -2.803 6.214 -0.435 1.00 0.00 O ATOM 308 CB CYS A 22 -1.828 5.116 -3.421 1.00 0.00 C ATOM 309 SG CYS A 22 -3.560 5.183 -3.962 1.00 0.00 S ATOM 0 H CYS A 22 -3.367 3.717 -1.998 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.595 4.445 -1.799 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.358 6.075 -3.640 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.308 4.364 -4.014 1.00 0.00 H new ATOM 314 N MET A 23 -0.785 6.923 -1.110 1.00 0.00 N ATOM 315 CA MET A 23 -0.884 8.176 -0.429 1.00 0.00 C ATOM 316 C MET A 23 0.115 9.134 -0.979 1.00 0.00 C ATOM 317 O MET A 23 1.238 8.759 -1.315 1.00 0.00 O ATOM 318 CB MET A 23 -0.699 8.014 1.089 1.00 0.00 C ATOM 319 CG MET A 23 0.634 7.393 1.513 1.00 0.00 C ATOM 320 SD MET A 23 0.619 6.668 3.180 1.00 0.00 S ATOM 321 CE MET A 23 0.058 5.032 2.624 1.00 0.00 C ATOM 0 H MET A 23 0.102 6.778 -1.592 1.00 0.00 H new ATOM 0 HA MET A 23 -1.887 8.571 -0.594 1.00 0.00 H new ATOM 0 HB2 MET A 23 -0.793 8.993 1.558 1.00 0.00 H new ATOM 0 HB3 MET A 23 -1.510 7.397 1.475 1.00 0.00 H new ATOM 0 HG2 MET A 23 0.907 6.620 0.795 1.00 0.00 H new ATOM 0 HG3 MET A 23 1.409 8.158 1.468 1.00 0.00 H new ATOM 0 HE1 MET A 23 -0.054 4.374 3.485 1.00 0.00 H new ATOM 0 HE2 MET A 23 -0.901 5.130 2.115 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.792 4.610 1.938 1.00 0.00 H new ATOM 331 N TYR A 24 -0.260 10.420 -1.105 1.00 0.00 N ATOM 332 CA TYR A 24 0.619 11.494 -1.447 1.00 0.00 C ATOM 333 C TYR A 24 0.547 12.524 -0.372 1.00 0.00 C ATOM 334 O TYR A 24 -0.458 13.217 -0.222 1.00 0.00 O ATOM 335 CB TYR A 24 0.229 12.097 -2.807 1.00 0.00 C ATOM 336 CG TYR A 24 0.969 13.312 -3.248 1.00 0.00 C ATOM 337 CD1 TYR A 24 2.266 13.599 -2.891 1.00 0.00 C ATOM 338 CD2 TYR A 24 0.290 14.186 -4.063 1.00 0.00 C ATOM 339 CE1 TYR A 24 2.862 14.766 -3.307 1.00 0.00 C ATOM 340 CE2 TYR A 24 0.885 15.350 -4.488 1.00 0.00 C ATOM 341 CZ TYR A 24 2.173 15.647 -4.106 1.00 0.00 C ATOM 342 OH TYR A 24 2.781 16.838 -4.555 1.00 0.00 O ATOM 0 H TYR A 24 -1.223 10.725 -0.961 1.00 0.00 H new ATOM 0 HA TYR A 24 1.641 11.124 -1.532 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.359 11.327 -3.568 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.833 12.340 -2.777 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.820 12.902 -2.279 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -0.719 13.956 -4.372 1.00 0.00 H new ATOM 0 HE1 TYR A 24 3.874 14.991 -3.005 1.00 0.00 H new ATOM 0 HE2 TYR A 24 0.340 16.033 -5.123 1.00 0.00 H new ATOM 0 HH TYR A 24 2.148 17.339 -5.110 1.00 0.00 H new ATOM 352 N ILE A 25 1.614 12.673 0.432 1.00 0.00 N ATOM 353 CA ILE A 25 1.647 13.565 1.548 1.00 0.00 C ATOM 354 C ILE A 25 2.490 14.751 1.225 1.00 0.00 C ATOM 355 O ILE A 25 3.719 14.711 1.255 1.00 0.00 O ATOM 356 CB ILE A 25 2.081 12.909 2.825 1.00 0.00 C ATOM 357 CG1 ILE A 25 3.197 11.860 2.683 1.00 0.00 C ATOM 358 CG2 ILE A 25 0.835 12.344 3.528 1.00 0.00 C ATOM 359 CD1 ILE A 25 2.762 10.438 2.332 1.00 0.00 C ATOM 0 H ILE A 25 2.483 12.155 0.301 1.00 0.00 H new ATOM 0 HA ILE A 25 0.623 13.892 1.728 1.00 0.00 H new ATOM 0 HB ILE A 25 2.551 13.679 3.437 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.890 12.203 1.915 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.752 11.824 3.621 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.130 11.862 4.460 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.139 13.155 3.743 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.351 11.614 2.879 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.640 9.796 2.261 1.00 0.00 H new ATOM 0 HD12 ILE A 25 2.097 10.059 3.108 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.238 10.443 1.376 1.00 0.00 H new ATOM 371 N GLU A 26 1.843 15.898 0.952 1.00 0.00 N ATOM 372 CA GLU A 26 2.429 17.164 0.637 1.00 0.00 C ATOM 373 C GLU A 26 3.349 17.684 1.688 1.00 0.00 C ATOM 374 O GLU A 26 4.377 18.293 1.399 1.00 0.00 O ATOM 375 CB GLU A 26 1.304 18.188 0.417 1.00 0.00 C ATOM 376 CG GLU A 26 1.742 19.548 -0.130 1.00 0.00 C ATOM 377 CD GLU A 26 0.565 20.513 -0.158 1.00 0.00 C ATOM 378 OE1 GLU A 26 -0.479 20.177 -0.779 1.00 0.00 O ATOM 379 OE2 GLU A 26 0.665 21.608 0.457 1.00 0.00 O ATOM 0 H GLU A 26 0.824 15.942 0.952 1.00 0.00 H new ATOM 0 HA GLU A 26 3.030 17.015 -0.260 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.576 17.758 -0.271 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.792 18.347 1.366 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.540 19.956 0.490 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.147 19.430 -1.135 1.00 0.00 H new ATOM 386 N ALA A 27 3.034 17.429 2.970 1.00 0.00 N ATOM 387 CA ALA A 27 3.833 17.771 4.106 1.00 0.00 C ATOM 388 C ALA A 27 5.215 17.215 4.102 1.00 0.00 C ATOM 389 O ALA A 27 6.180 17.901 4.432 1.00 0.00 O ATOM 390 CB ALA A 27 3.087 17.333 5.378 1.00 0.00 C ATOM 0 H ALA A 27 2.169 16.955 3.229 1.00 0.00 H new ATOM 0 HA ALA A 27 3.973 18.851 4.070 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.683 17.587 6.255 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.127 17.846 5.431 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.922 16.256 5.350 1.00 0.00 H new ATOM 396 N LEU A 28 5.368 15.943 3.693 1.00 0.00 N ATOM 397 CA LEU A 28 6.616 15.250 3.597 1.00 0.00 C ATOM 398 C LEU A 28 7.245 15.428 2.258 1.00 0.00 C ATOM 399 O LEU A 28 8.469 15.400 2.138 1.00 0.00 O ATOM 400 CB LEU A 28 6.415 13.744 3.832 1.00 0.00 C ATOM 401 CG LEU A 28 6.168 13.380 5.305 1.00 0.00 C ATOM 402 CD1 LEU A 28 4.762 13.701 5.840 1.00 0.00 C ATOM 403 CD2 LEU A 28 6.476 11.893 5.546 1.00 0.00 C ATOM 0 H LEU A 28 4.575 15.365 3.413 1.00 0.00 H new ATOM 0 HA LEU A 28 7.269 15.673 4.360 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.570 13.401 3.235 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.295 13.208 3.476 1.00 0.00 H new ATOM 0 HG LEU A 28 6.849 14.022 5.864 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.695 13.405 6.887 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.575 14.771 5.753 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.018 13.154 5.260 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.297 11.649 6.593 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.831 11.281 4.915 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.519 11.693 5.300 1.00 0.00 H new ATOM 415 N ASP A 29 6.405 15.617 1.224 1.00 0.00 N ATOM 416 CA ASP A 29 6.666 15.814 -0.168 1.00 0.00 C ATOM 417 C ASP A 29 6.849 14.528 -0.897 1.00 0.00 C ATOM 418 O ASP A 29 7.184 14.490 -2.080 1.00 0.00 O ATOM 419 CB ASP A 29 7.805 16.822 -0.396 1.00 0.00 C ATOM 420 CG ASP A 29 7.729 17.538 -1.737 1.00 0.00 C ATOM 421 OD1 ASP A 29 6.747 18.287 -1.987 1.00 0.00 O ATOM 422 OD2 ASP A 29 8.660 17.366 -2.568 1.00 0.00 O ATOM 0 H ASP A 29 5.400 15.633 1.396 1.00 0.00 H new ATOM 0 HA ASP A 29 5.776 16.266 -0.607 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.788 17.563 0.403 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.759 16.300 -0.326 1.00 0.00 H new ATOM 427 N LYS A 30 6.568 13.392 -0.235 1.00 0.00 N ATOM 428 CA LYS A 30 6.720 12.068 -0.751 1.00 0.00 C ATOM 429 C LYS A 30 5.433 11.321 -0.824 1.00 0.00 C ATOM 430 O LYS A 30 4.353 11.807 -0.490 1.00 0.00 O ATOM 431 CB LYS A 30 7.735 11.290 0.103 1.00 0.00 C ATOM 432 CG LYS A 30 9.157 11.851 0.040 1.00 0.00 C ATOM 433 CD LYS A 30 9.633 11.938 -1.411 1.00 0.00 C ATOM 434 CE LYS A 30 11.143 12.067 -1.621 1.00 0.00 C ATOM 435 NZ LYS A 30 11.442 11.895 -3.060 1.00 0.00 N ATOM 0 H LYS A 30 6.212 13.400 0.721 1.00 0.00 H new ATOM 0 HA LYS A 30 7.086 12.163 -1.773 1.00 0.00 H new ATOM 0 HB2 LYS A 30 7.400 11.292 1.140 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.750 10.251 -0.225 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.185 12.840 0.498 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.831 11.215 0.613 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.289 11.048 -1.938 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.148 12.794 -1.880 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.490 13.042 -1.278 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.671 11.316 -1.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.467 11.981 -3.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.123 10.955 -3.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 10.947 12.628 -3.607 1.00 0.00 H new ATOM 449 N TYR A 31 5.526 10.077 -1.328 1.00 0.00 N ATOM 450 CA TYR A 31 4.428 9.195 -1.571 1.00 0.00 C ATOM 451 C TYR A 31 4.702 7.949 -0.801 1.00 0.00 C ATOM 452 O TYR A 31 5.806 7.752 -0.295 1.00 0.00 O ATOM 453 CB TYR A 31 4.276 8.798 -3.049 1.00 0.00 C ATOM 454 CG TYR A 31 4.645 9.907 -3.974 1.00 0.00 C ATOM 455 CD1 TYR A 31 5.957 10.037 -4.366 1.00 0.00 C ATOM 456 CD2 TYR A 31 3.714 10.819 -4.410 1.00 0.00 C ATOM 457 CE1 TYR A 31 6.345 11.098 -5.149 1.00 0.00 C ATOM 458 CE2 TYR A 31 4.095 11.875 -5.205 1.00 0.00 C ATOM 459 CZ TYR A 31 5.415 12.024 -5.559 1.00 0.00 C ATOM 460 OH TYR A 31 5.828 13.134 -6.327 1.00 0.00 O ATOM 0 H TYR A 31 6.423 9.663 -1.581 1.00 0.00 H new ATOM 0 HA TYR A 31 3.512 9.707 -1.277 1.00 0.00 H new ATOM 0 HB2 TYR A 31 4.903 7.931 -3.256 1.00 0.00 H new ATOM 0 HB3 TYR A 31 3.245 8.498 -3.238 1.00 0.00 H new ATOM 0 HD1 TYR A 31 6.686 9.302 -4.057 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.678 10.706 -4.127 1.00 0.00 H new ATOM 0 HE1 TYR A 31 7.379 11.204 -5.442 1.00 0.00 H new ATOM 0 HE2 TYR A 31 3.359 12.586 -5.550 1.00 0.00 H new ATOM 0 HH TYR A 31 5.051 13.694 -6.537 1.00 0.00 H new ATOM 470 N ALA A 32 3.717 7.036 -0.732 1.00 0.00 N ATOM 471 CA ALA A 32 3.978 5.678 -0.369 1.00 0.00 C ATOM 472 C ALA A 32 2.880 4.809 -0.876 1.00 0.00 C ATOM 473 O ALA A 32 1.826 5.294 -1.283 1.00 0.00 O ATOM 474 CB ALA A 32 4.106 5.504 1.154 1.00 0.00 C ATOM 0 H ALA A 32 2.737 7.239 -0.928 1.00 0.00 H new ATOM 0 HA ALA A 32 4.928 5.390 -0.819 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.304 4.457 1.385 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.927 6.119 1.523 1.00 0.00 H new ATOM 0 HB3 ALA A 32 3.178 5.812 1.635 1.00 0.00 H new ATOM 480 N CYS A 33 3.097 3.481 -0.914 1.00 0.00 N ATOM 481 CA CYS A 33 2.040 2.521 -0.987 1.00 0.00 C ATOM 482 C CYS A 33 2.184 1.499 0.088 1.00 0.00 C ATOM 483 O CYS A 33 3.280 0.994 0.321 1.00 0.00 O ATOM 484 CB CYS A 33 1.946 1.831 -2.358 1.00 0.00 C ATOM 485 SG CYS A 33 0.357 0.978 -2.574 1.00 0.00 S ATOM 0 H CYS A 33 4.028 3.066 -0.893 1.00 0.00 H new ATOM 0 HA CYS A 33 1.112 3.075 -0.844 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.071 2.572 -3.148 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.761 1.114 -2.461 1.00 0.00 H new ATOM 490 N ASN A 34 1.085 1.121 0.765 1.00 0.00 N ATOM 491 CA ASN A 34 1.027 0.016 1.671 1.00 0.00 C ATOM 492 C ASN A 34 0.214 -1.074 1.061 1.00 0.00 C ATOM 493 O ASN A 34 -0.657 -0.829 0.227 1.00 0.00 O ATOM 494 CB ASN A 34 0.390 0.400 3.017 1.00 0.00 C ATOM 495 CG ASN A 34 1.395 1.115 3.909 1.00 0.00 C ATOM 496 OD1 ASN A 34 2.134 2.016 3.514 1.00 0.00 O ATOM 497 ND2 ASN A 34 1.434 0.690 5.200 1.00 0.00 N ATOM 0 H ASN A 34 0.194 1.610 0.676 1.00 0.00 H new ATOM 0 HA ASN A 34 2.051 -0.308 1.858 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -0.473 1.044 2.845 1.00 0.00 H new ATOM 0 HB3 ASN A 34 0.024 -0.495 3.519 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.083 1.119 5.859 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.814 -0.058 5.510 1.00 0.00 H new ATOM 504 N CYS A 35 0.459 -2.336 1.457 1.00 0.00 N ATOM 505 CA CYS A 35 -0.221 -3.466 0.902 1.00 0.00 C ATOM 506 C CYS A 35 -0.716 -4.401 1.951 1.00 0.00 C ATOM 507 O CYS A 35 -0.479 -4.212 3.143 1.00 0.00 O ATOM 508 CB CYS A 35 0.638 -4.208 -0.134 1.00 0.00 C ATOM 509 SG CYS A 35 2.246 -4.790 0.476 1.00 0.00 S ATOM 0 H CYS A 35 1.142 -2.576 2.176 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.093 -3.068 0.383 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.075 -5.065 -0.503 1.00 0.00 H new ATOM 0 HB3 CYS A 35 0.807 -3.547 -0.984 1.00 0.00 H new ATOM 514 N VAL A 36 -1.456 -5.446 1.539 1.00 0.00 N ATOM 515 CA VAL A 36 -2.042 -6.452 2.369 1.00 0.00 C ATOM 516 C VAL A 36 -1.027 -7.255 3.107 1.00 0.00 C ATOM 517 O VAL A 36 0.120 -7.405 2.690 1.00 0.00 O ATOM 518 CB VAL A 36 -2.942 -7.347 1.570 1.00 0.00 C ATOM 519 CG1 VAL A 36 -3.821 -8.279 2.423 1.00 0.00 C ATOM 520 CG2 VAL A 36 -3.885 -6.505 0.695 1.00 0.00 C ATOM 0 H VAL A 36 -1.659 -5.598 0.551 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.637 -5.929 3.117 1.00 0.00 H new ATOM 0 HB VAL A 36 -2.271 -7.966 0.975 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -4.442 -8.892 1.770 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.185 -8.924 3.030 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -4.459 -7.682 3.074 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -4.534 -7.165 0.119 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -4.494 -5.862 1.331 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -3.297 -5.890 0.014 1.00 0.00 H new ATOM 530 N VAL A 37 -1.398 -7.797 4.280 1.00 0.00 N ATOM 531 CA VAL A 37 -0.532 -8.493 5.181 1.00 0.00 C ATOM 532 C VAL A 37 -0.399 -9.920 4.773 1.00 0.00 C ATOM 533 O VAL A 37 -1.371 -10.589 4.429 1.00 0.00 O ATOM 534 CB VAL A 37 -0.998 -8.384 6.602 1.00 0.00 C ATOM 535 CG1 VAL A 37 0.020 -9.002 7.575 1.00 0.00 C ATOM 536 CG2 VAL A 37 -1.197 -6.902 6.961 1.00 0.00 C ATOM 0 H VAL A 37 -2.359 -7.746 4.619 1.00 0.00 H new ATOM 0 HA VAL A 37 0.449 -8.020 5.129 1.00 0.00 H new ATOM 0 HB VAL A 37 -1.938 -8.929 6.693 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.348 -8.906 8.596 1.00 0.00 H new ATOM 0 HG12 VAL A 37 0.158 -10.057 7.336 1.00 0.00 H new ATOM 0 HG13 VAL A 37 0.973 -8.482 7.483 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -1.536 -6.820 7.994 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -0.253 -6.370 6.846 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -1.944 -6.464 6.298 1.00 0.00 H new ATOM 546 N GLY A 38 0.838 -10.449 4.769 1.00 0.00 N ATOM 547 CA GLY A 38 1.153 -11.776 4.336 1.00 0.00 C ATOM 548 C GLY A 38 1.478 -11.845 2.884 1.00 0.00 C ATOM 549 O GLY A 38 1.451 -12.917 2.283 1.00 0.00 O ATOM 0 H GLY A 38 1.657 -9.927 5.082 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.999 -12.150 4.912 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.309 -12.433 4.547 1.00 0.00 H new ATOM 553 N TYR A 39 1.831 -10.692 2.289 1.00 0.00 N ATOM 554 CA TYR A 39 2.215 -10.560 0.918 1.00 0.00 C ATOM 555 C TYR A 39 3.555 -9.912 0.857 1.00 0.00 C ATOM 556 O TYR A 39 3.851 -8.992 1.617 1.00 0.00 O ATOM 557 CB TYR A 39 1.194 -9.732 0.120 1.00 0.00 C ATOM 558 CG TYR A 39 0.007 -10.577 -0.189 1.00 0.00 C ATOM 559 CD1 TYR A 39 0.083 -11.484 -1.219 1.00 0.00 C ATOM 560 CD2 TYR A 39 -1.156 -10.487 0.540 1.00 0.00 C ATOM 561 CE1 TYR A 39 -0.998 -12.276 -1.533 1.00 0.00 C ATOM 562 CE2 TYR A 39 -2.250 -11.253 0.213 1.00 0.00 C ATOM 563 CZ TYR A 39 -2.172 -12.146 -0.831 1.00 0.00 C ATOM 564 OH TYR A 39 -3.299 -12.895 -1.228 1.00 0.00 O ATOM 0 H TYR A 39 1.849 -9.805 2.792 1.00 0.00 H new ATOM 0 HA TYR A 39 2.252 -11.552 0.469 1.00 0.00 H new ATOM 0 HB2 TYR A 39 0.891 -8.856 0.694 1.00 0.00 H new ATOM 0 HB3 TYR A 39 1.646 -9.368 -0.803 1.00 0.00 H new ATOM 0 HD1 TYR A 39 0.998 -11.576 -1.786 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -1.210 -9.808 1.378 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.923 -13.000 -2.331 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -3.168 -11.154 0.774 1.00 0.00 H new ATOM 0 HH TYR A 39 -3.674 -12.512 -2.048 1.00 0.00 H new ATOM 574 N ILE A 40 4.436 -10.393 -0.040 1.00 0.00 N ATOM 575 CA ILE A 40 5.801 -9.978 -0.135 1.00 0.00 C ATOM 576 C ILE A 40 6.192 -9.646 -1.534 1.00 0.00 C ATOM 577 O ILE A 40 5.581 -10.075 -2.511 1.00 0.00 O ATOM 578 CB ILE A 40 6.747 -10.996 0.430 1.00 0.00 C ATOM 579 CG1 ILE A 40 6.431 -12.410 -0.082 1.00 0.00 C ATOM 580 CG2 ILE A 40 6.681 -10.930 1.966 1.00 0.00 C ATOM 581 CD1 ILE A 40 7.453 -13.464 0.340 1.00 0.00 C ATOM 0 H ILE A 40 4.185 -11.102 -0.729 1.00 0.00 H new ATOM 0 HA ILE A 40 5.876 -9.072 0.467 1.00 0.00 H new ATOM 0 HB ILE A 40 7.760 -10.767 0.098 1.00 0.00 H new ATOM 0 HG12 ILE A 40 5.447 -12.706 0.282 1.00 0.00 H new ATOM 0 HG13 ILE A 40 6.375 -12.388 -1.170 1.00 0.00 H new ATOM 0 HG21 ILE A 40 7.364 -11.665 2.391 1.00 0.00 H new ATOM 0 HG22 ILE A 40 6.967 -9.933 2.300 1.00 0.00 H new ATOM 0 HG23 ILE A 40 5.665 -11.145 2.296 1.00 0.00 H new ATOM 0 HD11 ILE A 40 7.161 -14.435 -0.060 1.00 0.00 H new ATOM 0 HD12 ILE A 40 8.436 -13.193 -0.047 1.00 0.00 H new ATOM 0 HD13 ILE A 40 7.493 -13.517 1.428 1.00 0.00 H new ATOM 593 N GLY A 41 7.256 -8.836 -1.674 1.00 0.00 N ATOM 594 CA GLY A 41 7.830 -8.438 -2.922 1.00 0.00 C ATOM 595 C GLY A 41 7.410 -7.072 -3.344 1.00 0.00 C ATOM 596 O GLY A 41 6.676 -6.389 -2.633 1.00 0.00 O ATOM 0 H GLY A 41 7.743 -8.437 -0.871 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.917 -8.470 -2.843 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.545 -9.155 -3.692 1.00 0.00 H new ATOM 600 N GLU A 42 7.849 -6.621 -4.532 1.00 0.00 N ATOM 601 CA GLU A 42 7.736 -5.275 -5.002 1.00 0.00 C ATOM 602 C GLU A 42 6.338 -4.760 -5.050 1.00 0.00 C ATOM 603 O GLU A 42 5.993 -3.696 -4.541 1.00 0.00 O ATOM 604 CB GLU A 42 8.286 -5.131 -6.431 1.00 0.00 C ATOM 605 CG GLU A 42 9.763 -5.488 -6.610 1.00 0.00 C ATOM 606 CD GLU A 42 10.124 -5.540 -8.088 1.00 0.00 C ATOM 607 OE1 GLU A 42 9.591 -6.439 -8.792 1.00 0.00 O ATOM 608 OE2 GLU A 42 10.942 -4.707 -8.560 1.00 0.00 O ATOM 0 H GLU A 42 8.311 -7.233 -5.205 1.00 0.00 H new ATOM 0 HA GLU A 42 8.311 -4.699 -4.276 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.695 -5.763 -7.094 1.00 0.00 H new ATOM 0 HB3 GLU A 42 8.138 -4.101 -6.756 1.00 0.00 H new ATOM 0 HG2 GLU A 42 10.385 -4.750 -6.103 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.969 -6.452 -6.145 1.00 0.00 H new ATOM 615 N ARG A 43 5.457 -5.549 -5.691 1.00 0.00 N ATOM 616 CA ARG A 43 4.081 -5.226 -5.908 1.00 0.00 C ATOM 617 C ARG A 43 3.207 -6.007 -4.987 1.00 0.00 C ATOM 618 O ARG A 43 1.990 -6.052 -5.155 1.00 0.00 O ATOM 619 CB ARG A 43 3.743 -5.473 -7.388 1.00 0.00 C ATOM 620 CG ARG A 43 3.958 -6.905 -7.881 1.00 0.00 C ATOM 621 CD ARG A 43 4.406 -6.999 -9.341 1.00 0.00 C ATOM 622 NE ARG A 43 5.836 -6.588 -9.415 1.00 0.00 N ATOM 623 CZ ARG A 43 6.361 -5.876 -10.454 1.00 0.00 C ATOM 624 NH1 ARG A 43 5.580 -5.168 -11.322 1.00 0.00 N ATOM 625 NH2 ARG A 43 7.708 -5.880 -10.680 1.00 0.00 N ATOM 0 H ARG A 43 5.718 -6.457 -6.077 1.00 0.00 H new ATOM 0 HA ARG A 43 3.901 -4.174 -5.685 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.700 -5.202 -7.555 1.00 0.00 H new ATOM 0 HB3 ARG A 43 4.348 -4.802 -7.998 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.705 -7.387 -7.251 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.030 -7.464 -7.760 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.283 -8.017 -9.712 1.00 0.00 H new ATOM 0 HD3 ARG A 43 3.792 -6.354 -9.970 1.00 0.00 H new ATOM 0 HE ARG A 43 6.455 -6.853 -8.649 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.567 -5.159 -11.205 1.00 0.00 H new ATOM 0 HH12 ARG A 43 6.010 -4.648 -12.087 1.00 0.00 H new ATOM 0 HH21 ARG A 43 8.326 -6.417 -10.071 1.00 0.00 H new ATOM 0 HH22 ARG A 43 8.096 -5.346 -11.458 1.00 0.00 H new ATOM 639 N CYS A 44 3.797 -6.614 -3.943 1.00 0.00 N ATOM 640 CA CYS A 44 3.169 -7.430 -2.951 1.00 0.00 C ATOM 641 C CYS A 44 2.364 -8.552 -3.510 1.00 0.00 C ATOM 642 O CYS A 44 1.180 -8.718 -3.220 1.00 0.00 O ATOM 643 CB CYS A 44 2.359 -6.635 -1.912 1.00 0.00 C ATOM 644 SG CYS A 44 3.253 -5.206 -1.235 1.00 0.00 S ATOM 0 H CYS A 44 4.800 -6.525 -3.780 1.00 0.00 H new ATOM 0 HA CYS A 44 4.011 -7.878 -2.423 1.00 0.00 H new ATOM 0 HB2 CYS A 44 1.433 -6.290 -2.372 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.080 -7.300 -1.094 1.00 0.00 H new ATOM 649 N GLN A 45 2.988 -9.369 -4.378 1.00 0.00 N ATOM 650 CA GLN A 45 2.325 -10.426 -5.078 1.00 0.00 C ATOM 651 C GLN A 45 2.421 -11.745 -4.392 1.00 0.00 C ATOM 652 O GLN A 45 1.447 -12.495 -4.336 1.00 0.00 O ATOM 653 CB GLN A 45 2.865 -10.552 -6.512 1.00 0.00 C ATOM 654 CG GLN A 45 1.910 -11.289 -7.452 1.00 0.00 C ATOM 655 CD GLN A 45 2.537 -11.537 -8.816 1.00 0.00 C ATOM 656 OE1 GLN A 45 2.885 -12.662 -9.171 1.00 0.00 O ATOM 657 NE2 GLN A 45 2.677 -10.449 -9.621 1.00 0.00 N ATOM 0 H GLN A 45 3.981 -9.292 -4.599 1.00 0.00 H new ATOM 0 HA GLN A 45 1.270 -10.152 -5.098 1.00 0.00 H new ATOM 0 HB2 GLN A 45 3.059 -9.556 -6.909 1.00 0.00 H new ATOM 0 HB3 GLN A 45 3.820 -11.077 -6.489 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.624 -12.241 -7.005 1.00 0.00 H new ATOM 0 HG3 GLN A 45 0.997 -10.706 -7.573 1.00 0.00 H new ATOM 0 HE21 GLN A 45 2.377 -9.531 -9.294 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.082 -10.552 -10.552 1.00 0.00 H new ATOM 666 N TYR A 46 3.604 -12.107 -3.864 1.00 0.00 N ATOM 667 CA TYR A 46 3.862 -13.456 -3.467 1.00 0.00 C ATOM 668 C TYR A 46 3.406 -13.701 -2.070 1.00 0.00 C ATOM 669 O TYR A 46 3.347 -12.788 -1.247 1.00 0.00 O ATOM 670 CB TYR A 46 5.335 -13.871 -3.627 1.00 0.00 C ATOM 671 CG TYR A 46 5.938 -13.401 -4.905 1.00 0.00 C ATOM 672 CD1 TYR A 46 5.324 -13.600 -6.120 1.00 0.00 C ATOM 673 CD2 TYR A 46 7.150 -12.752 -4.869 1.00 0.00 C ATOM 674 CE1 TYR A 46 5.899 -13.135 -7.279 1.00 0.00 C ATOM 675 CE2 TYR A 46 7.737 -12.289 -6.024 1.00 0.00 C ATOM 676 CZ TYR A 46 7.107 -12.482 -7.231 1.00 0.00 C ATOM 677 OH TYR A 46 7.666 -11.963 -8.419 1.00 0.00 O ATOM 0 H TYR A 46 4.382 -11.465 -3.712 1.00 0.00 H new ATOM 0 HA TYR A 46 3.285 -14.081 -4.149 1.00 0.00 H new ATOM 0 HB2 TYR A 46 5.911 -13.473 -2.792 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.408 -14.957 -3.575 1.00 0.00 H new ATOM 0 HD1 TYR A 46 4.382 -14.126 -6.164 1.00 0.00 H new ATOM 0 HD2 TYR A 46 7.647 -12.604 -3.922 1.00 0.00 H new ATOM 0 HE1 TYR A 46 5.402 -13.283 -8.226 1.00 0.00 H new ATOM 0 HE2 TYR A 46 8.687 -11.777 -5.983 1.00 0.00 H new ATOM 0 HH TYR A 46 8.521 -11.530 -8.216 1.00 0.00 H new ATOM 687 N ARG A 47 3.037 -14.955 -1.754 1.00 0.00 N ATOM 688 CA ARG A 47 2.313 -15.299 -0.570 1.00 0.00 C ATOM 689 C ARG A 47 3.202 -15.835 0.498 1.00 0.00 C ATOM 690 O ARG A 47 4.023 -16.723 0.271 1.00 0.00 O ATOM 691 CB ARG A 47 1.229 -16.336 -0.911 1.00 0.00 C ATOM 692 CG ARG A 47 0.360 -15.949 -2.109 1.00 0.00 C ATOM 693 CD ARG A 47 -0.686 -17.005 -2.469 1.00 0.00 C ATOM 694 NE ARG A 47 -1.260 -16.642 -3.795 1.00 0.00 N ATOM 695 CZ ARG A 47 -1.921 -17.543 -4.580 1.00 0.00 C ATOM 696 NH1 ARG A 47 -2.330 -18.753 -4.098 1.00 0.00 N ATOM 697 NH2 ARG A 47 -2.189 -17.232 -5.882 1.00 0.00 N ATOM 0 H ARG A 47 3.251 -15.759 -2.345 1.00 0.00 H new ATOM 0 HA ARG A 47 1.855 -14.387 -0.188 1.00 0.00 H new ATOM 0 HB2 ARG A 47 1.707 -17.294 -1.115 1.00 0.00 H new ATOM 0 HB3 ARG A 47 0.589 -16.478 -0.040 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -0.145 -15.008 -1.893 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.002 -15.775 -2.973 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -0.232 -17.995 -2.507 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -1.468 -17.042 -1.711 1.00 0.00 H new ATOM 0 HE ARG A 47 -1.155 -15.684 -4.129 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -2.144 -19.005 -3.127 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.822 -19.405 -4.709 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -1.896 -16.332 -6.262 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -2.682 -17.900 -6.475 1.00 0.00 H new ATOM 711 N ASP A 48 3.071 -15.322 1.734 1.00 0.00 N ATOM 712 CA ASP A 48 3.855 -15.731 2.858 1.00 0.00 C ATOM 713 C ASP A 48 3.269 -16.933 3.516 1.00 0.00 C ATOM 714 O ASP A 48 2.057 -17.071 3.664 1.00 0.00 O ATOM 715 CB ASP A 48 3.967 -14.549 3.835 1.00 0.00 C ATOM 716 CG ASP A 48 4.989 -14.778 4.938 1.00 0.00 C ATOM 717 OD1 ASP A 48 5.897 -15.637 4.775 1.00 0.00 O ATOM 718 OD2 ASP A 48 4.868 -14.101 5.994 1.00 0.00 O ATOM 0 H ASP A 48 2.393 -14.594 1.959 1.00 0.00 H new ATOM 0 HA ASP A 48 4.853 -16.016 2.524 1.00 0.00 H new ATOM 0 HB2 ASP A 48 4.237 -13.651 3.279 1.00 0.00 H new ATOM 0 HB3 ASP A 48 2.992 -14.364 4.285 1.00 0.00 H new ATOM 723 N LEU A 49 4.116 -17.897 3.920 1.00 0.00 N ATOM 724 CA LEU A 49 3.725 -19.220 4.300 1.00 0.00 C ATOM 725 C LEU A 49 3.395 -19.442 5.736 1.00 0.00 C ATOM 726 O LEU A 49 3.022 -20.550 6.121 1.00 0.00 O ATOM 727 CB LEU A 49 4.774 -20.247 3.843 1.00 0.00 C ATOM 728 CG LEU A 49 6.085 -20.350 4.640 1.00 0.00 C ATOM 729 CD1 LEU A 49 6.858 -21.605 4.201 1.00 0.00 C ATOM 730 CD2 LEU A 49 7.011 -19.127 4.523 1.00 0.00 C ATOM 0 H LEU A 49 5.123 -17.746 3.985 1.00 0.00 H new ATOM 0 HA LEU A 49 2.776 -19.359 3.782 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.303 -21.230 3.849 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.030 -20.023 2.808 1.00 0.00 H new ATOM 0 HG LEU A 49 5.785 -20.405 5.687 1.00 0.00 H new ATOM 0 HD11 LEU A 49 7.787 -21.677 4.767 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.250 -22.490 4.388 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.085 -21.539 3.137 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.909 -19.292 5.119 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.290 -18.980 3.480 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.491 -18.241 4.888 1.00 0.00 H new ATOM 742 N LYS A 50 3.542 -18.430 6.608 1.00 0.00 N ATOM 743 CA LYS A 50 3.564 -18.579 8.029 1.00 0.00 C ATOM 744 C LYS A 50 2.307 -19.034 8.687 1.00 0.00 C ATOM 745 O LYS A 50 2.346 -19.882 9.578 1.00 0.00 O ATOM 746 CB LYS A 50 4.064 -17.296 8.716 1.00 0.00 C ATOM 747 CG LYS A 50 5.386 -16.747 8.176 1.00 0.00 C ATOM 748 CD LYS A 50 6.570 -17.710 8.255 1.00 0.00 C ATOM 749 CE LYS A 50 6.972 -18.085 9.683 1.00 0.00 C ATOM 750 NZ LYS A 50 8.155 -18.973 9.673 1.00 0.00 N ATOM 0 H LYS A 50 3.651 -17.461 6.308 1.00 0.00 H new ATOM 0 HA LYS A 50 4.261 -19.405 8.168 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.299 -16.526 8.614 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.178 -17.493 9.782 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.243 -16.457 7.135 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.637 -15.841 8.728 1.00 0.00 H new ATOM 0 HD2 LYS A 50 6.323 -18.619 7.707 1.00 0.00 H new ATOM 0 HD3 LYS A 50 7.426 -17.259 7.754 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.192 -17.183 10.254 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.141 -18.583 10.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.414 -19.217 10.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 7.933 -19.842 9.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 8.951 -18.485 9.216 1.00 0.00 H new ATOM 764 N TRP A 51 1.130 -18.512 8.299 1.00 0.00 N ATOM 765 CA TRP A 51 -0.117 -18.990 8.811 1.00 0.00 C ATOM 766 C TRP A 51 -0.591 -20.233 8.142 1.00 0.00 C ATOM 767 O TRP A 51 -1.323 -21.034 8.722 1.00 0.00 O ATOM 768 CB TRP A 51 -1.222 -17.920 8.818 1.00 0.00 C ATOM 769 CG TRP A 51 -1.453 -17.070 7.591 1.00 0.00 C ATOM 770 CD1 TRP A 51 -1.849 -17.449 6.341 1.00 0.00 C ATOM 771 CD2 TRP A 51 -1.392 -15.632 7.576 1.00 0.00 C ATOM 772 NE1 TRP A 51 -1.976 -16.350 5.532 1.00 0.00 N ATOM 773 CE2 TRP A 51 -1.722 -15.223 6.278 1.00 0.00 C ATOM 774 CE3 TRP A 51 -1.098 -14.714 8.547 1.00 0.00 C ATOM 775 CZ2 TRP A 51 -1.748 -13.897 5.946 1.00 0.00 C ATOM 776 CZ3 TRP A 51 -1.138 -13.383 8.204 1.00 0.00 C ATOM 777 CH2 TRP A 51 -1.457 -12.980 6.929 1.00 0.00 C ATOM 0 H TRP A 51 1.042 -17.752 7.624 1.00 0.00 H new ATOM 0 HA TRP A 51 0.096 -19.242 9.850 1.00 0.00 H new ATOM 0 HB2 TRP A 51 -2.161 -18.424 9.045 1.00 0.00 H new ATOM 0 HB3 TRP A 51 -1.014 -17.244 9.647 1.00 0.00 H new ATOM 0 HD1 TRP A 51 -2.035 -18.468 6.034 1.00 0.00 H new ATOM 0 HE1 TRP A 51 -2.219 -16.365 4.541 1.00 0.00 H new ATOM 0 HE3 TRP A 51 -0.843 -15.024 9.549 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 -1.990 -13.579 4.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 -0.914 -12.638 8.953 1.00 0.00 H new ATOM 0 HH2 TRP A 51 -1.479 -11.926 6.695 1.00 0.00 H new ATOM 788 N TRP A 52 -0.190 -20.449 6.876 1.00 0.00 N ATOM 789 CA TRP A 52 -0.603 -21.570 6.089 1.00 0.00 C ATOM 790 C TRP A 52 0.035 -22.860 6.476 1.00 0.00 C ATOM 791 O TRP A 52 -0.634 -23.823 6.845 1.00 0.00 O ATOM 792 CB TRP A 52 -0.304 -21.344 4.598 1.00 0.00 C ATOM 793 CG TRP A 52 -1.095 -20.242 3.934 1.00 0.00 C ATOM 794 CD1 TRP A 52 -0.641 -19.077 3.385 1.00 0.00 C ATOM 795 CD2 TRP A 52 -2.515 -20.275 3.700 1.00 0.00 C ATOM 796 NE1 TRP A 52 -1.681 -18.384 2.825 1.00 0.00 N ATOM 797 CE2 TRP A 52 -2.841 -19.099 3.014 1.00 0.00 C ATOM 798 CE3 TRP A 52 -3.477 -21.195 4.017 1.00 0.00 C ATOM 799 CZ2 TRP A 52 -4.133 -18.836 2.651 1.00 0.00 C ATOM 800 CZ3 TRP A 52 -4.772 -20.918 3.648 1.00 0.00 C ATOM 801 CH2 TRP A 52 -5.096 -19.763 2.978 1.00 0.00 C ATOM 0 H TRP A 52 0.444 -19.821 6.383 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.674 -21.646 6.277 1.00 0.00 H new ATOM 0 HB2 TRP A 52 0.757 -21.122 4.488 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.492 -22.275 4.063 1.00 0.00 H new ATOM 0 HD1 TRP A 52 0.388 -18.750 3.391 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.608 -17.486 2.347 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -3.228 -22.107 4.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -4.390 -17.929 2.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -5.552 -21.624 3.890 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -6.124 -19.580 2.703 1.00 0.00 H new ATOM 812 N GLU A 53 1.373 -22.936 6.371 1.00 0.00 N ATOM 813 CA GLU A 53 2.100 -24.167 6.419 1.00 0.00 C ATOM 814 C GLU A 53 2.695 -24.374 7.769 1.00 0.00 C ATOM 815 O GLU A 53 3.912 -24.381 7.950 1.00 0.00 O ATOM 816 CB GLU A 53 3.160 -24.194 5.304 1.00 0.00 C ATOM 817 CG GLU A 53 3.516 -25.595 4.804 1.00 0.00 C ATOM 818 CD GLU A 53 2.412 -26.189 3.941 1.00 0.00 C ATOM 819 OE1 GLU A 53 2.066 -25.561 2.905 1.00 0.00 O ATOM 820 OE2 GLU A 53 1.873 -27.274 4.289 1.00 0.00 O ATOM 0 H GLU A 53 1.968 -22.116 6.249 1.00 0.00 H new ATOM 0 HA GLU A 53 1.416 -24.997 6.244 1.00 0.00 H new ATOM 0 HB2 GLU A 53 2.800 -23.602 4.463 1.00 0.00 H new ATOM 0 HB3 GLU A 53 4.066 -23.711 5.669 1.00 0.00 H new ATOM 0 HG2 GLU A 53 4.441 -25.551 4.230 1.00 0.00 H new ATOM 0 HG3 GLU A 53 3.701 -26.248 5.657 1.00 0.00 H new ATOM 827 N LEU A 54 1.827 -24.510 8.787 1.00 0.00 N ATOM 828 CA LEU A 54 2.213 -24.581 10.162 1.00 0.00 C ATOM 829 C LEU A 54 1.621 -25.830 10.798 1.00 0.00 C ATOM 830 O LEU A 54 0.378 -25.924 10.984 1.00 0.00 O ATOM 831 CB LEU A 54 1.777 -23.298 10.890 1.00 0.00 C ATOM 832 CG LEU A 54 2.701 -22.796 12.011 1.00 0.00 C ATOM 833 CD1 LEU A 54 2.822 -23.769 13.196 1.00 0.00 C ATOM 834 CD2 LEU A 54 4.094 -22.400 11.491 1.00 0.00 C ATOM 835 OXT LEU A 54 2.394 -26.772 11.121 1.00 0.00 O ATOM 0 H LEU A 54 0.819 -24.573 8.647 1.00 0.00 H new ATOM 0 HA LEU A 54 3.298 -24.653 10.243 1.00 0.00 H new ATOM 0 HB2 LEU A 54 1.676 -22.504 10.150 1.00 0.00 H new ATOM 0 HB3 LEU A 54 0.787 -23.466 11.314 1.00 0.00 H new ATOM 0 HG LEU A 54 2.212 -21.899 12.390 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.490 -23.347 13.947 1.00 0.00 H new ATOM 0 HD12 LEU A 54 1.838 -23.931 13.636 1.00 0.00 H new ATOM 0 HD13 LEU A 54 3.224 -24.720 12.846 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.707 -22.052 12.322 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.568 -23.265 11.027 1.00 0.00 H new ATOM 0 HD23 LEU A 54 3.994 -21.602 10.755 1.00 0.00 H new