USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 177 hydrogens (7 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 28 LYS NZ :NH3+ -168:sc= 1.25 (180deg=0) USER MOD Set 1.2: A 29 THR OG1 : rot -23:sc= 1.72 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.0784 USER MOD Single : A 3 GLN : amide:sc= -0.326 K(o=-0.33,f=-4.7!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 12 GLN : amide:sc= -0.132 X(o=-0.13,f=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 27:sc= 0.594 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 71:sc= 1.1 USER MOD Single : A 26 TYR OH : rot 175:sc= 0.956 USER MOD Single : A 30 THR OG1 : rot -12:sc= 1.45 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -0.879 9.515 5.436 1.00 0.00 N HETATM 2 CA PCA A 1 -0.271 9.945 6.683 1.00 0.00 C HETATM 3 CB PCA A 1 -0.813 11.370 6.877 1.00 0.00 C HETATM 4 CG PCA A 1 -2.203 11.247 6.249 1.00 0.00 C HETATM 5 CD PCA A 1 -2.037 10.137 5.225 1.00 0.00 C HETATM 6 OE PCA A 1 -2.797 10.001 4.277 1.00 0.00 O HETATM 7 C PCA A 1 -0.727 9.008 7.806 1.00 0.00 C HETATM 8 O PCA A 1 -0.998 9.458 8.916 1.00 0.00 O HETATM 0 H2 PCA A 1 -0.576 10.145 4.666 1.00 0.00 H new HETATM 0 HA PCA A 1 0.819 9.925 6.682 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -0.860 11.653 7.929 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -0.198 12.116 6.373 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -2.958 10.996 6.994 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -2.515 12.181 5.781 1.00 0.00 H new ATOM 14 N THR A 2 -0.866 7.719 7.494 1.00 0.00 N ATOM 15 CA THR A 2 -1.647 6.791 8.305 1.00 0.00 C ATOM 16 C THR A 2 -0.887 5.468 8.413 1.00 0.00 C ATOM 17 O THR A 2 0.223 5.454 8.938 1.00 0.00 O ATOM 18 CB THR A 2 -3.066 6.731 7.718 1.00 0.00 C ATOM 19 OG1 THR A 2 -3.541 8.039 7.448 1.00 0.00 O ATOM 20 CG2 THR A 2 -4.068 6.056 8.662 1.00 0.00 C ATOM 0 H THR A 2 -0.440 7.291 6.672 1.00 0.00 H new ATOM 0 HA THR A 2 -1.777 7.111 9.339 1.00 0.00 H new ATOM 0 HB THR A 2 -2.992 6.141 6.805 1.00 0.00 H new ATOM 0 HG1 THR A 2 -4.445 7.988 7.073 1.00 0.00 H new ATOM 0 HG21 THR A 2 -5.053 6.041 8.196 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.747 5.034 8.863 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.117 6.612 9.598 1.00 0.00 H new ATOM 28 N GLN A 3 -1.430 4.361 7.894 1.00 0.00 N ATOM 29 CA GLN A 3 -0.642 3.136 7.735 1.00 0.00 C ATOM 30 C GLN A 3 0.591 3.422 6.878 1.00 0.00 C ATOM 31 O GLN A 3 1.657 2.844 7.078 1.00 0.00 O ATOM 32 CB GLN A 3 -1.446 2.047 7.023 1.00 0.00 C ATOM 33 CG GLN A 3 -2.607 1.497 7.851 1.00 0.00 C ATOM 34 CD GLN A 3 -3.273 0.343 7.209 1.00 0.00 C ATOM 35 OE1 GLN A 3 -2.924 -0.146 6.137 1.00 0.00 O ATOM 36 NE2 GLN A 3 -4.248 -0.100 7.969 1.00 0.00 N ATOM 0 H GLN A 3 -2.398 4.289 7.581 1.00 0.00 H new ATOM 0 HA GLN A 3 -0.363 2.798 8.733 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.837 2.449 6.088 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.777 1.227 6.762 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.238 1.198 8.832 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.338 2.289 8.013 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.466 0.373 8.846 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.787 -0.917 7.682 1.00 0.00 H new ATOM 43 N CYS A 4 0.391 4.276 5.878 1.00 0.00 N ATOM 44 CA CYS A 4 1.344 4.640 4.857 1.00 0.00 C ATOM 45 C CYS A 4 1.161 6.115 4.551 1.00 0.00 C ATOM 46 O CYS A 4 0.169 6.724 4.960 1.00 0.00 O ATOM 47 CB CYS A 4 1.070 3.825 3.593 1.00 0.00 C ATOM 48 SG CYS A 4 -0.649 3.841 3.005 1.00 0.00 S ATOM 0 H CYS A 4 -0.500 4.758 5.760 1.00 0.00 H new ATOM 0 HA CYS A 4 2.361 4.442 5.197 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.711 4.199 2.795 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.362 2.791 3.778 1.00 0.00 H new ATOM 52 N GLN A 5 2.129 6.656 3.818 1.00 0.00 N ATOM 53 CA GLN A 5 2.104 7.965 3.193 1.00 0.00 C ATOM 54 C GLN A 5 1.932 7.813 1.677 1.00 0.00 C ATOM 55 O GLN A 5 1.297 8.656 1.049 1.00 0.00 O ATOM 56 CB GLN A 5 3.402 8.717 3.513 1.00 0.00 C ATOM 57 CG GLN A 5 3.629 8.827 5.028 1.00 0.00 C ATOM 58 CD GLN A 5 4.769 9.782 5.364 1.00 0.00 C ATOM 59 OE1 GLN A 5 5.801 9.380 5.888 1.00 0.00 O ATOM 60 NE2 GLN A 5 4.589 11.069 5.078 1.00 0.00 N ATOM 0 H GLN A 5 3.001 6.159 3.636 1.00 0.00 H new ATOM 0 HA GLN A 5 1.263 8.537 3.584 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.245 8.201 3.054 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.363 9.715 3.076 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.713 9.172 5.508 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.850 7.840 5.435 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.720 11.378 4.642 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.320 11.747 5.295 1.00 0.00 H new ATOM 67 N SER A 6 2.498 6.762 1.071 1.00 0.00 N ATOM 68 CA SER A 6 2.357 6.511 -0.357 1.00 0.00 C ATOM 69 C SER A 6 2.564 5.043 -0.660 1.00 0.00 C ATOM 70 O SER A 6 2.947 4.254 0.191 1.00 0.00 O ATOM 71 CB SER A 6 3.317 7.361 -1.200 1.00 0.00 C ATOM 72 OG SER A 6 4.544 7.606 -0.540 1.00 0.00 O ATOM 0 H SER A 6 3.063 6.068 1.560 1.00 0.00 H new ATOM 0 HA SER A 6 1.342 6.799 -0.630 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.511 6.854 -2.145 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.841 8.312 -1.440 1.00 0.00 H new ATOM 0 HG SER A 6 5.122 8.149 -1.116 1.00 0.00 H new ATOM 77 N VAL A 7 2.305 4.680 -1.911 1.00 0.00 N ATOM 78 CA VAL A 7 2.372 3.310 -2.369 1.00 0.00 C ATOM 79 C VAL A 7 3.710 2.648 -2.001 1.00 0.00 C ATOM 80 O VAL A 7 3.736 1.470 -1.656 1.00 0.00 O ATOM 81 CB VAL A 7 2.063 3.321 -3.872 1.00 0.00 C ATOM 82 CG1 VAL A 7 3.174 3.945 -4.727 1.00 0.00 C ATOM 83 CG2 VAL A 7 1.755 1.908 -4.336 1.00 0.00 C ATOM 0 H VAL A 7 2.040 5.342 -2.640 1.00 0.00 H new ATOM 0 HA VAL A 7 1.632 2.687 -1.866 1.00 0.00 H new ATOM 0 HB VAL A 7 1.192 3.961 -4.013 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.884 3.917 -5.777 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.331 4.979 -4.421 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.098 3.382 -4.591 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.535 1.915 -5.404 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.616 1.267 -4.147 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.892 1.526 -3.791 1.00 0.00 H new ATOM 93 N ARG A 8 4.801 3.423 -2.011 1.00 0.00 N ATOM 94 CA ARG A 8 6.126 3.008 -1.564 1.00 0.00 C ATOM 95 C ARG A 8 6.086 2.275 -0.219 1.00 0.00 C ATOM 96 O ARG A 8 6.715 1.232 -0.065 1.00 0.00 O ATOM 97 CB ARG A 8 7.045 4.231 -1.452 1.00 0.00 C ATOM 98 CG ARG A 8 7.350 4.847 -2.823 1.00 0.00 C ATOM 99 CD ARG A 8 8.318 6.022 -2.647 1.00 0.00 C ATOM 100 NE ARG A 8 8.712 6.587 -3.947 1.00 0.00 N ATOM 101 CZ ARG A 8 9.595 7.586 -4.106 1.00 0.00 C ATOM 102 NH1 ARG A 8 10.153 8.157 -3.033 1.00 0.00 N ATOM 103 NH2 ARG A 8 9.918 8.005 -5.336 1.00 0.00 N ATOM 0 H ARG A 8 4.780 4.387 -2.342 1.00 0.00 H new ATOM 0 HA ARG A 8 6.513 2.311 -2.308 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.576 4.980 -0.814 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.978 3.941 -0.969 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.787 4.097 -3.482 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.428 5.188 -3.294 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.849 6.795 -2.039 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.205 5.688 -2.109 1.00 0.00 H new ATOM 0 HE ARG A 8 8.285 6.193 -4.785 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.907 7.833 -2.097 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.824 8.916 -3.150 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.493 7.565 -6.152 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.589 8.764 -5.456 1.00 0.00 H new ATOM 114 N ASP A 9 5.348 2.811 0.755 1.00 0.00 N ATOM 115 CA ASP A 9 5.190 2.211 2.064 1.00 0.00 C ATOM 116 C ASP A 9 4.647 0.797 1.889 1.00 0.00 C ATOM 117 O ASP A 9 5.229 -0.185 2.365 1.00 0.00 O ATOM 118 CB ASP A 9 4.210 3.096 2.830 1.00 0.00 C ATOM 119 CG ASP A 9 4.795 4.450 3.177 1.00 0.00 C ATOM 120 OD1 ASP A 9 5.795 4.473 3.922 1.00 0.00 O ATOM 121 OD2 ASP A 9 4.211 5.442 2.690 1.00 0.00 O ATOM 0 H ASP A 9 4.839 3.688 0.646 1.00 0.00 H new ATOM 0 HA ASP A 9 6.130 2.141 2.611 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.309 3.236 2.232 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.909 2.589 3.747 1.00 0.00 H new ATOM 125 N CYS A 10 3.550 0.681 1.130 1.00 0.00 N ATOM 126 CA CYS A 10 3.066 -0.649 0.837 1.00 0.00 C ATOM 127 C CYS A 10 4.127 -1.469 0.128 1.00 0.00 C ATOM 128 O CYS A 10 4.261 -2.633 0.450 1.00 0.00 O ATOM 129 CB CYS A 10 1.725 -0.754 0.101 1.00 0.00 C ATOM 130 SG CYS A 10 0.621 -1.999 0.829 1.00 0.00 S ATOM 0 H CYS A 10 3.014 1.453 0.732 1.00 0.00 H new ATOM 0 HA CYS A 10 2.854 -1.061 1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.230 0.217 0.116 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.908 -1.003 -0.944 1.00 0.00 H new ATOM 134 N GLN A 11 4.888 -0.925 -0.823 1.00 0.00 N ATOM 135 CA GLN A 11 5.914 -1.718 -1.497 1.00 0.00 C ATOM 136 C GLN A 11 6.951 -2.277 -0.514 1.00 0.00 C ATOM 137 O GLN A 11 7.544 -3.318 -0.787 1.00 0.00 O ATOM 138 CB GLN A 11 6.594 -0.923 -2.620 1.00 0.00 C ATOM 139 CG GLN A 11 5.623 -0.563 -3.750 1.00 0.00 C ATOM 140 CD GLN A 11 6.291 0.344 -4.776 1.00 0.00 C ATOM 141 OE1 GLN A 11 6.018 1.538 -4.836 1.00 0.00 O ATOM 142 NE2 GLN A 11 7.185 -0.211 -5.589 1.00 0.00 N ATOM 0 H GLN A 11 4.816 0.042 -1.139 1.00 0.00 H new ATOM 0 HA GLN A 11 5.405 -2.569 -1.949 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.022 -0.009 -2.207 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.420 -1.507 -3.026 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.273 -1.473 -4.237 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.746 -0.066 -3.336 1.00 0.00 H new ATOM 0 HE21 GLN A 11 7.392 -1.207 -5.516 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.664 0.359 -6.286 1.00 0.00 H new ATOM 149 N GLN A 12 7.176 -1.617 0.628 1.00 0.00 N ATOM 150 CA GLN A 12 7.976 -2.216 1.691 1.00 0.00 C ATOM 151 C GLN A 12 7.259 -3.438 2.279 1.00 0.00 C ATOM 152 O GLN A 12 7.899 -4.454 2.542 1.00 0.00 O ATOM 153 CB GLN A 12 8.314 -1.197 2.789 1.00 0.00 C ATOM 154 CG GLN A 12 9.103 -0.003 2.238 1.00 0.00 C ATOM 155 CD GLN A 12 9.469 0.999 3.329 1.00 0.00 C ATOM 156 OE1 GLN A 12 10.639 1.297 3.539 1.00 0.00 O ATOM 157 NE2 GLN A 12 8.472 1.534 4.029 1.00 0.00 N ATOM 0 H GLN A 12 6.820 -0.684 0.834 1.00 0.00 H new ATOM 0 HA GLN A 12 8.918 -2.545 1.253 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.393 -0.841 3.250 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.894 -1.686 3.572 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.013 -0.362 1.757 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.513 0.498 1.471 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.508 1.266 3.831 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.672 2.212 4.764 1.00 0.00 H new ATOM 164 N TYR A 13 5.946 -3.341 2.515 1.00 0.00 N ATOM 165 CA TYR A 13 5.189 -4.428 3.141 1.00 0.00 C ATOM 166 C TYR A 13 4.862 -5.597 2.189 1.00 0.00 C ATOM 167 O TYR A 13 5.195 -6.748 2.466 1.00 0.00 O ATOM 168 CB TYR A 13 3.911 -3.866 3.782 1.00 0.00 C ATOM 169 CG TYR A 13 4.160 -2.934 4.955 1.00 0.00 C ATOM 170 CD1 TYR A 13 4.733 -3.439 6.137 1.00 0.00 C ATOM 171 CD2 TYR A 13 3.789 -1.576 4.889 1.00 0.00 C ATOM 172 CE1 TYR A 13 4.957 -2.590 7.235 1.00 0.00 C ATOM 173 CE2 TYR A 13 4.012 -0.729 5.988 1.00 0.00 C ATOM 174 CZ TYR A 13 4.601 -1.235 7.158 1.00 0.00 C ATOM 175 OH TYR A 13 4.806 -0.411 8.224 1.00 0.00 O ATOM 0 H TYR A 13 5.387 -2.521 2.282 1.00 0.00 H new ATOM 0 HA TYR A 13 5.834 -4.856 3.908 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.342 -3.331 3.022 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.291 -4.697 4.118 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.002 -4.483 6.201 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.332 -1.185 3.992 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.403 -2.981 8.138 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.730 0.312 5.933 1.00 0.00 H new ATOM 0 HH TYR A 13 4.504 0.494 8.001 1.00 0.00 H new ATOM 184 N CYS A 14 4.130 -5.314 1.112 1.00 0.00 N ATOM 185 CA CYS A 14 3.535 -6.243 0.157 1.00 0.00 C ATOM 186 C CYS A 14 4.380 -6.288 -1.110 1.00 0.00 C ATOM 187 O CYS A 14 5.009 -5.300 -1.478 1.00 0.00 O ATOM 188 CB CYS A 14 2.113 -5.764 -0.176 1.00 0.00 C ATOM 189 SG CYS A 14 0.903 -6.182 1.110 1.00 0.00 S ATOM 0 H CYS A 14 3.922 -4.346 0.866 1.00 0.00 H new ATOM 0 HA CYS A 14 3.494 -7.244 0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.124 -4.683 -0.319 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.798 -6.207 -1.121 1.00 0.00 H new ATOM 193 N LEU A 15 4.352 -7.424 -1.814 1.00 0.00 N ATOM 194 CA LEU A 15 5.081 -7.599 -3.061 1.00 0.00 C ATOM 195 C LEU A 15 4.337 -6.826 -4.148 1.00 0.00 C ATOM 196 O LEU A 15 4.945 -6.082 -4.915 1.00 0.00 O ATOM 197 CB LEU A 15 5.192 -9.104 -3.373 1.00 0.00 C ATOM 198 CG LEU A 15 6.354 -9.529 -4.292 1.00 0.00 C ATOM 199 CD1 LEU A 15 6.330 -8.851 -5.665 1.00 0.00 C ATOM 200 CD2 LEU A 15 7.722 -9.327 -3.630 1.00 0.00 C ATOM 0 H LEU A 15 3.820 -8.246 -1.529 1.00 0.00 H new ATOM 0 HA LEU A 15 6.097 -7.210 -2.998 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.288 -9.642 -2.430 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.258 -9.428 -3.832 1.00 0.00 H new ATOM 0 HG LEU A 15 6.200 -10.595 -4.457 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.177 -9.198 -6.257 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.402 -9.101 -6.178 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.395 -7.770 -5.538 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.508 -9.641 -4.317 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.855 -8.274 -3.383 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.777 -9.923 -2.719 1.00 0.00 H new ATOM 211 N THR A 16 3.008 -6.975 -4.180 1.00 0.00 N ATOM 212 CA THR A 16 2.154 -6.367 -5.192 1.00 0.00 C ATOM 213 C THR A 16 1.031 -5.547 -4.547 1.00 0.00 C ATOM 214 O THR A 16 -0.115 -6.013 -4.479 1.00 0.00 O ATOM 215 CB THR A 16 1.593 -7.471 -6.102 1.00 0.00 C ATOM 216 OG1 THR A 16 2.607 -8.405 -6.420 1.00 0.00 O ATOM 217 CG2 THR A 16 1.060 -6.860 -7.398 1.00 0.00 C ATOM 0 H THR A 16 2.495 -7.528 -3.494 1.00 0.00 H new ATOM 0 HA THR A 16 2.743 -5.675 -5.794 1.00 0.00 H new ATOM 0 HB THR A 16 0.785 -7.976 -5.573 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.238 -9.104 -6.999 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.664 -7.650 -8.037 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.267 -6.149 -7.166 1.00 0.00 H new ATOM 0 HG23 THR A 16 1.868 -6.345 -7.917 1.00 0.00 H new ATOM 225 N PRO A 17 1.333 -4.338 -4.047 1.00 0.00 N ATOM 226 CA PRO A 17 0.318 -3.496 -3.479 1.00 0.00 C ATOM 227 C PRO A 17 -0.704 -3.010 -4.504 1.00 0.00 C ATOM 228 O PRO A 17 -0.446 -3.015 -5.705 1.00 0.00 O ATOM 229 CB PRO A 17 1.020 -2.392 -2.688 1.00 0.00 C ATOM 230 CG PRO A 17 2.507 -2.584 -2.904 1.00 0.00 C ATOM 231 CD PRO A 17 2.568 -4.004 -3.385 1.00 0.00 C ATOM 0 HA PRO A 17 -0.305 -4.066 -2.790 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.702 -1.407 -3.031 1.00 0.00 H new ATOM 0 HB3 PRO A 17 0.771 -2.456 -1.629 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.907 -1.886 -3.640 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.075 -2.439 -1.985 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.407 -4.132 -4.069 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.737 -4.677 -2.545 1.00 0.00 H new ATOM 236 N ASP A 18 -1.875 -2.618 -4.003 1.00 0.00 N ATOM 237 CA ASP A 18 -2.949 -1.990 -4.752 1.00 0.00 C ATOM 238 C ASP A 18 -2.678 -0.492 -4.699 1.00 0.00 C ATOM 239 O ASP A 18 -2.393 0.141 -5.713 1.00 0.00 O ATOM 240 CB ASP A 18 -4.292 -2.364 -4.096 1.00 0.00 C ATOM 241 CG ASP A 18 -5.522 -1.817 -4.807 1.00 0.00 C ATOM 242 OD1 ASP A 18 -5.462 -1.659 -6.039 1.00 0.00 O ATOM 243 OD2 ASP A 18 -6.514 -1.519 -4.094 1.00 0.00 O ATOM 0 H ASP A 18 -2.106 -2.738 -3.017 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.998 -2.318 -5.790 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.369 -3.450 -4.051 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.292 -2.001 -3.068 1.00 0.00 H new ATOM 247 N ARG A 19 -2.734 0.082 -3.490 1.00 0.00 N ATOM 248 CA ARG A 19 -2.552 1.504 -3.284 1.00 0.00 C ATOM 249 C ARG A 19 -2.246 1.758 -1.818 1.00 0.00 C ATOM 250 O ARG A 19 -2.761 1.063 -0.948 1.00 0.00 O ATOM 251 CB ARG A 19 -3.832 2.283 -3.644 1.00 0.00 C ATOM 252 CG ARG A 19 -5.101 1.446 -3.603 1.00 0.00 C ATOM 253 CD ARG A 19 -6.393 2.070 -4.140 1.00 0.00 C ATOM 254 NE ARG A 19 -7.382 0.994 -4.130 1.00 0.00 N ATOM 255 CZ ARG A 19 -8.349 0.789 -3.232 1.00 0.00 C ATOM 256 NH1 ARG A 19 -9.007 1.811 -2.675 1.00 0.00 N ATOM 257 NH2 ARG A 19 -8.605 -0.475 -2.896 1.00 0.00 N ATOM 0 H ARG A 19 -2.908 -0.439 -2.631 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.734 1.839 -3.922 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.940 3.121 -2.955 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.719 2.704 -4.643 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.915 0.530 -4.164 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.276 1.156 -2.567 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.715 2.904 -3.516 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.250 2.462 -5.147 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.327 0.323 -4.896 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.774 2.770 -2.934 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.742 1.632 -1.991 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.072 -1.234 -3.321 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.334 -0.684 -2.214 1.00 0.00 H new ATOM 268 N CYS A 20 -1.531 2.847 -1.549 1.00 0.00 N ATOM 269 CA CYS A 20 -1.746 3.579 -0.314 1.00 0.00 C ATOM 270 C CYS A 20 -2.973 4.456 -0.556 1.00 0.00 C ATOM 271 O CYS A 20 -2.924 5.350 -1.400 1.00 0.00 O ATOM 272 CB CYS A 20 -0.518 4.417 0.027 1.00 0.00 C ATOM 273 SG CYS A 20 -0.724 5.342 1.567 1.00 0.00 S ATOM 0 H CYS A 20 -0.811 3.233 -2.160 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.908 2.912 0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.352 3.765 0.111 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.318 5.113 -0.788 1.00 0.00 H new ATOM 277 N SER A 21 -4.111 4.141 0.059 1.00 0.00 N ATOM 278 CA SER A 21 -5.372 4.810 -0.203 1.00 0.00 C ATOM 279 C SER A 21 -6.283 4.629 1.006 1.00 0.00 C ATOM 280 O SER A 21 -6.176 3.621 1.693 1.00 0.00 O ATOM 281 CB SER A 21 -5.981 4.243 -1.491 1.00 0.00 C ATOM 282 OG SER A 21 -5.443 4.959 -2.584 1.00 0.00 O ATOM 0 H SER A 21 -4.178 3.404 0.761 1.00 0.00 H new ATOM 0 HA SER A 21 -5.230 5.880 -0.354 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.755 3.181 -1.583 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.067 4.337 -1.472 1.00 0.00 H new ATOM 0 HG SER A 21 -4.561 5.311 -2.342 1.00 0.00 H new ATOM 287 N TYR A 22 -7.140 5.612 1.306 1.00 0.00 N ATOM 288 CA TYR A 22 -7.917 5.647 2.547 1.00 0.00 C ATOM 289 C TYR A 22 -7.004 5.402 3.760 1.00 0.00 C ATOM 290 O TYR A 22 -7.341 4.649 4.670 1.00 0.00 O ATOM 291 CB TYR A 22 -9.092 4.653 2.489 1.00 0.00 C ATOM 292 CG TYR A 22 -10.186 4.995 1.493 1.00 0.00 C ATOM 293 CD1 TYR A 22 -10.024 4.703 0.126 1.00 0.00 C ATOM 294 CD2 TYR A 22 -11.408 5.531 1.946 1.00 0.00 C ATOM 295 CE1 TYR A 22 -11.076 4.931 -0.777 1.00 0.00 C ATOM 296 CE2 TYR A 22 -12.461 5.757 1.043 1.00 0.00 C ATOM 297 CZ TYR A 22 -12.296 5.451 -0.319 1.00 0.00 C ATOM 298 OH TYR A 22 -13.317 5.646 -1.198 1.00 0.00 O ATOM 0 H TYR A 22 -7.313 6.408 0.692 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.350 6.641 2.662 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.699 3.666 2.246 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.537 4.584 3.482 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -9.087 4.302 -0.231 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -11.536 5.769 2.992 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -10.945 4.706 -1.825 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -13.397 6.166 1.395 1.00 0.00 H new ATOM 0 HH TYR A 22 -14.093 6.010 -0.723 1.00 0.00 H new ATOM 307 N GLY A 23 -5.812 6.013 3.748 1.00 0.00 N ATOM 308 CA GLY A 23 -4.804 5.859 4.792 1.00 0.00 C ATOM 309 C GLY A 23 -4.415 4.401 5.074 1.00 0.00 C ATOM 310 O GLY A 23 -3.884 4.100 6.146 1.00 0.00 O ATOM 0 H GLY A 23 -5.521 6.638 2.997 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.911 6.414 4.505 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.177 6.309 5.712 1.00 0.00 H new ATOM 314 N THR A 24 -4.668 3.509 4.117 1.00 0.00 N ATOM 315 CA THR A 24 -4.518 2.072 4.229 1.00 0.00 C ATOM 316 C THR A 24 -3.618 1.619 3.085 1.00 0.00 C ATOM 317 O THR A 24 -3.832 2.035 1.946 1.00 0.00 O ATOM 318 CB THR A 24 -5.907 1.419 4.146 1.00 0.00 C ATOM 319 OG1 THR A 24 -6.749 1.958 5.147 1.00 0.00 O ATOM 320 CG2 THR A 24 -5.855 -0.100 4.335 1.00 0.00 C ATOM 0 H THR A 24 -5.001 3.793 3.195 1.00 0.00 H new ATOM 0 HA THR A 24 -4.069 1.782 5.179 1.00 0.00 H new ATOM 0 HB THR A 24 -6.293 1.629 3.148 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.972 2.886 4.923 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.863 -0.510 4.267 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.230 -0.542 3.559 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.435 -0.331 5.314 1.00 0.00 H new ATOM 328 N CYS A 25 -2.614 0.784 3.365 1.00 0.00 N ATOM 329 CA CYS A 25 -1.811 0.192 2.298 1.00 0.00 C ATOM 330 C CYS A 25 -2.547 -1.061 1.805 1.00 0.00 C ATOM 331 O CYS A 25 -2.390 -2.172 2.304 1.00 0.00 O ATOM 332 CB CYS A 25 -0.320 0.097 2.677 1.00 0.00 C ATOM 333 SG CYS A 25 0.476 -1.500 2.835 1.00 0.00 S ATOM 0 H CYS A 25 -2.342 0.507 4.308 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.728 0.828 1.417 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.239 0.663 1.931 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.196 0.614 3.628 1.00 0.00 H new ATOM 337 N TYR A 26 -3.462 -0.839 0.860 1.00 0.00 N ATOM 338 CA TYR A 26 -4.223 -1.875 0.186 1.00 0.00 C ATOM 339 C TYR A 26 -3.260 -2.718 -0.639 1.00 0.00 C ATOM 340 O TYR A 26 -2.413 -2.135 -1.320 1.00 0.00 O ATOM 341 CB TYR A 26 -5.231 -1.210 -0.758 1.00 0.00 C ATOM 342 CG TYR A 26 -6.425 -0.583 -0.076 1.00 0.00 C ATOM 343 CD1 TYR A 26 -7.576 -1.360 0.156 1.00 0.00 C ATOM 344 CD2 TYR A 26 -6.494 0.813 0.051 1.00 0.00 C ATOM 345 CE1 TYR A 26 -8.825 -0.736 0.316 1.00 0.00 C ATOM 346 CE2 TYR A 26 -7.746 1.432 0.167 1.00 0.00 C ATOM 347 CZ TYR A 26 -8.915 0.663 0.243 1.00 0.00 C ATOM 348 OH TYR A 26 -10.084 1.231 -0.176 1.00 0.00 O ATOM 0 H TYR A 26 -3.696 0.100 0.537 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.746 -2.497 0.912 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.715 -0.442 -1.334 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.587 -1.956 -1.469 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.499 -2.436 0.211 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.591 1.405 0.059 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.710 -1.329 0.494 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.810 2.510 0.198 1.00 0.00 H new ATOM 0 HH TYR A 26 -10.023 2.205 -0.090 1.00 0.00 H new ATOM 357 N CYS A 27 -3.406 -4.053 -0.620 1.00 0.00 N ATOM 358 CA CYS A 27 -2.576 -4.953 -1.413 1.00 0.00 C ATOM 359 C CYS A 27 -3.380 -5.696 -2.470 1.00 0.00 C ATOM 360 O CYS A 27 -4.466 -6.193 -2.186 1.00 0.00 O ATOM 361 CB CYS A 27 -1.704 -5.876 -0.557 1.00 0.00 C ATOM 362 SG CYS A 27 -0.733 -4.982 0.671 1.00 0.00 S ATOM 0 H CYS A 27 -4.105 -4.531 -0.052 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.873 -4.322 -1.956 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.340 -6.603 -0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.032 -6.438 -1.206 1.00 0.00 H new ATOM 366 N LYS A 28 -2.851 -5.747 -3.698 1.00 0.00 N ATOM 367 CA LYS A 28 -3.522 -6.291 -4.854 1.00 0.00 C ATOM 368 C LYS A 28 -3.346 -7.804 -4.837 1.00 0.00 C ATOM 369 O LYS A 28 -4.312 -8.553 -4.983 1.00 0.00 O ATOM 370 CB LYS A 28 -2.890 -5.624 -6.083 1.00 0.00 C ATOM 371 CG LYS A 28 -3.713 -5.713 -7.363 1.00 0.00 C ATOM 372 CD LYS A 28 -3.532 -7.047 -8.105 1.00 0.00 C ATOM 373 CE LYS A 28 -4.832 -7.862 -8.151 1.00 0.00 C ATOM 374 NZ LYS A 28 -4.583 -9.248 -8.598 1.00 0.00 N ATOM 0 H LYS A 28 -1.916 -5.397 -3.907 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.594 -6.095 -4.866 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.713 -4.573 -5.856 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.916 -6.079 -6.263 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.767 -5.579 -7.120 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.432 -4.894 -8.026 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.190 -6.853 -9.122 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.755 -7.632 -7.614 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.291 -7.874 -7.163 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.541 -7.382 -8.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.489 -9.711 -8.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.988 -9.236 -9.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.096 -9.774 -7.844 1.00 0.00 H new ATOM 384 N THR A 29 -2.102 -8.265 -4.670 1.00 0.00 N ATOM 385 CA THR A 29 -1.803 -9.687 -4.539 1.00 0.00 C ATOM 386 C THR A 29 -0.545 -9.879 -3.689 1.00 0.00 C ATOM 387 O THR A 29 0.523 -10.223 -4.191 1.00 0.00 O ATOM 388 CB THR A 29 -1.738 -10.370 -5.923 1.00 0.00 C ATOM 389 OG1 THR A 29 -2.928 -10.094 -6.642 1.00 0.00 O ATOM 390 CG2 THR A 29 -1.639 -11.894 -5.801 1.00 0.00 C ATOM 0 H THR A 29 -1.280 -7.663 -4.623 1.00 0.00 H new ATOM 0 HA THR A 29 -2.614 -10.188 -4.010 1.00 0.00 H new ATOM 0 HB THR A 29 -0.854 -9.983 -6.430 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.646 -9.872 -6.013 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.595 -12.337 -6.796 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.738 -12.157 -5.247 1.00 0.00 H new ATOM 0 HG23 THR A 29 -2.513 -12.274 -5.273 1.00 0.00 H new ATOM 398 N THR A 30 -0.684 -9.681 -2.379 1.00 0.00 N ATOM 399 CA THR A 30 0.195 -10.245 -1.364 1.00 0.00 C ATOM 400 C THR A 30 -0.673 -10.400 -0.114 1.00 0.00 C ATOM 401 O THR A 30 -1.622 -9.636 0.059 1.00 0.00 O ATOM 402 CB THR A 30 1.418 -9.349 -1.102 1.00 0.00 C ATOM 403 OG1 THR A 30 2.019 -8.920 -2.311 1.00 0.00 O ATOM 404 CG2 THR A 30 2.472 -10.102 -0.280 1.00 0.00 C ATOM 0 H THR A 30 -1.432 -9.108 -1.987 1.00 0.00 H new ATOM 0 HA THR A 30 0.609 -11.201 -1.684 1.00 0.00 H new ATOM 0 HB THR A 30 1.061 -8.479 -0.551 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.656 -9.439 -3.059 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.329 -9.452 -0.105 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.042 -10.401 0.676 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.794 -10.988 -0.826 1.00 0.00 H new HETATM 412 N NH2 A 31 -0.396 -11.389 0.734 1.00 0.00 N TER 415 NH2 A 31