USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 270 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 Single : A 3 THR OG1 : rot -67:sc= 0.0884 USER MOD Single : A 6 LYS NZ :NH3+ -134:sc= -5.51! (180deg=-6.24!) USER MOD Single : A 8 THR OG1 : rot -47:sc= 0.85 USER MOD Single : A 10 SER OG : rot 180:sc= -0.0261 USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= -0.0425 (180deg=-0.358) USER MOD Single : A 12 GLN : amide:sc= -0.133 K(o=-0.13,f=-3) USER MOD Single : A 18 LYS NZ :NH3+ -144:sc= -2.05! (180deg=-2.36!) USER MOD Single : A 19 GLN : amide:sc= -0.219 X(o=-0.22,f=-0.22) USER MOD Single : A 20 MET CE :methyl -148:sc= -1.17 (180deg=-4.5!) USER MOD Single : A 23 LYS NZ :NH3+ -112:sc= -0.78 (180deg=-1.54) USER MOD Single : A 25 ASN : amide:sc= -0.866 K(o=-0.87,f=-4!) USER MOD Single : A 27 LYS NZ :NH3+ -155:sc= -0.155 (180deg=-0.789) USER MOD Single : A 29 MET CE :methyl -131:sc= -0.735 (180deg=-5.84!) USER MOD Single : A 30 ASN :FLIP amide:sc= 1.01 F(o=-0.25,f=1) USER MOD Single : A 32 LYS NZ :NH3+ -122:sc= -1.31 (180deg=-3.73!) USER MOD Single : A 36 TYR OH : rot 180:sc= -1.16 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 15 N PHE A 2 3.433 1.068 -1.625 1.00 1.00 N ATOM 16 CA PHE A 2 4.116 2.269 -2.130 1.00 1.00 C ATOM 17 C PHE A 2 3.118 3.245 -2.770 1.00 1.00 C ATOM 18 O PHE A 2 2.023 2.867 -3.136 1.00 1.00 O ATOM 19 CB PHE A 2 5.106 1.726 -3.101 1.00 1.00 C ATOM 20 CG PHE A 2 6.302 1.089 -2.372 1.00 1.00 C ATOM 21 CD1 PHE A 2 7.224 1.883 -1.719 1.00 1.00 C ATOM 22 CD2 PHE A 2 6.468 -0.275 -2.354 1.00 1.00 C ATOM 23 CE1 PHE A 2 8.295 1.320 -1.058 1.00 1.00 C ATOM 24 CE2 PHE A 2 7.539 -0.842 -1.695 1.00 1.00 C ATOM 25 CZ PHE A 2 8.453 -0.040 -1.044 1.00 1.00 C ATOM 0 HA PHE A 2 4.600 2.856 -1.349 1.00 1.00 H new ATOM 0 HB2 PHE A 2 4.626 0.983 -3.738 1.00 1.00 H new ATOM 0 HB3 PHE A 2 5.457 2.526 -3.753 1.00 1.00 H new ATOM 0 HD1 PHE A 2 7.105 2.956 -1.726 1.00 1.00 H new ATOM 0 HD2 PHE A 2 5.754 -0.908 -2.860 1.00 1.00 H new ATOM 0 HE1 PHE A 2 9.009 1.952 -0.551 1.00 1.00 H new ATOM 0 HE2 PHE A 2 7.662 -1.915 -1.689 1.00 1.00 H new ATOM 0 HZ PHE A 2 9.290 -0.483 -0.525 1.00 1.00 H new ATOM 35 N THR A 3 3.549 4.478 -2.878 1.00 1.00 N ATOM 36 CA THR A 3 2.695 5.556 -3.484 1.00 1.00 C ATOM 37 C THR A 3 3.544 6.450 -4.403 1.00 1.00 C ATOM 38 O THR A 3 4.755 6.326 -4.439 1.00 1.00 O ATOM 39 CB THR A 3 2.078 6.426 -2.362 1.00 1.00 C ATOM 40 OG1 THR A 3 3.189 7.120 -1.811 1.00 1.00 O ATOM 41 CG2 THR A 3 1.533 5.575 -1.188 1.00 1.00 C ATOM 0 H THR A 3 4.469 4.791 -2.568 1.00 1.00 H new ATOM 0 HA THR A 3 1.902 5.088 -4.067 1.00 1.00 H new ATOM 0 HB THR A 3 1.271 7.033 -2.772 1.00 1.00 H new ATOM 0 HG1 THR A 3 3.785 6.482 -1.366 1.00 1.00 H new ATOM 0 HG21 THR A 3 1.111 6.232 -0.428 1.00 1.00 H new ATOM 0 HG22 THR A 3 0.759 4.901 -1.556 1.00 1.00 H new ATOM 0 HG23 THR A 3 2.345 4.992 -0.754 1.00 1.00 H new ATOM 49 N ASP A 4 2.875 7.325 -5.115 1.00 1.00 N ATOM 50 CA ASP A 4 3.584 8.260 -6.044 1.00 1.00 C ATOM 51 C ASP A 4 3.040 9.682 -5.773 1.00 1.00 C ATOM 52 O ASP A 4 2.817 10.463 -6.678 1.00 1.00 O ATOM 53 CB ASP A 4 3.309 7.802 -7.490 1.00 1.00 C ATOM 54 CG ASP A 4 4.398 8.343 -8.444 1.00 1.00 C ATOM 55 OD1 ASP A 4 4.493 9.553 -8.583 1.00 1.00 O ATOM 56 OD2 ASP A 4 5.093 7.501 -8.991 1.00 1.00 O ATOM 0 H ASP A 4 1.861 7.432 -5.092 1.00 1.00 H new ATOM 0 HA ASP A 4 4.663 8.262 -5.891 1.00 1.00 H new ATOM 0 HB2 ASP A 4 3.286 6.713 -7.535 1.00 1.00 H new ATOM 0 HB3 ASP A 4 2.329 8.155 -7.810 1.00 1.00 H new ATOM 61 N VAL A 5 2.843 9.971 -4.510 1.00 1.00 N ATOM 62 CA VAL A 5 2.322 11.301 -4.073 1.00 1.00 C ATOM 63 C VAL A 5 3.387 12.048 -3.254 1.00 1.00 C ATOM 64 O VAL A 5 4.258 11.432 -2.679 1.00 1.00 O ATOM 65 CB VAL A 5 1.063 11.003 -3.257 1.00 1.00 C ATOM 66 CG1 VAL A 5 1.403 10.403 -1.869 1.00 1.00 C ATOM 67 CG2 VAL A 5 0.184 12.262 -3.109 1.00 1.00 C ATOM 0 H VAL A 5 3.027 9.322 -3.745 1.00 1.00 H new ATOM 0 HA VAL A 5 2.084 11.952 -4.914 1.00 1.00 H new ATOM 0 HB VAL A 5 0.495 10.253 -3.808 1.00 1.00 H new ATOM 0 HG11 VAL A 5 0.481 10.206 -1.322 1.00 1.00 H new ATOM 0 HG12 VAL A 5 1.953 9.471 -2.000 1.00 1.00 H new ATOM 0 HG13 VAL A 5 2.014 11.109 -1.307 1.00 1.00 H new ATOM 0 HG21 VAL A 5 -0.703 12.019 -2.524 1.00 1.00 H new ATOM 0 HG22 VAL A 5 0.750 13.043 -2.602 1.00 1.00 H new ATOM 0 HG23 VAL A 5 -0.117 12.614 -4.096 1.00 1.00 H new ATOM 77 N LYS A 6 3.283 13.351 -3.225 1.00 1.00 N ATOM 78 CA LYS A 6 4.261 14.184 -2.456 1.00 1.00 C ATOM 79 C LYS A 6 4.035 14.008 -0.941 1.00 1.00 C ATOM 80 O LYS A 6 2.906 14.106 -0.499 1.00 1.00 O ATOM 81 CB LYS A 6 4.088 15.684 -2.820 1.00 1.00 C ATOM 82 CG LYS A 6 4.475 15.989 -4.300 1.00 1.00 C ATOM 83 CD LYS A 6 3.530 15.382 -5.386 1.00 1.00 C ATOM 84 CE LYS A 6 2.106 16.000 -5.360 1.00 1.00 C ATOM 85 NZ LYS A 6 1.337 15.602 -4.146 1.00 1.00 N ATOM 0 H LYS A 6 2.556 13.881 -3.705 1.00 1.00 H new ATOM 0 HA LYS A 6 5.268 13.858 -2.715 1.00 1.00 H new ATOM 0 HB2 LYS A 6 3.052 15.978 -2.651 1.00 1.00 H new ATOM 0 HB3 LYS A 6 4.704 16.289 -2.155 1.00 1.00 H new ATOM 0 HG2 LYS A 6 4.504 17.070 -4.433 1.00 1.00 H new ATOM 0 HG3 LYS A 6 5.485 15.619 -4.476 1.00 1.00 H new ATOM 0 HD2 LYS A 6 3.970 15.537 -6.371 1.00 1.00 H new ATOM 0 HD3 LYS A 6 3.456 14.305 -5.236 1.00 1.00 H new ATOM 0 HE2 LYS A 6 2.183 17.087 -5.398 1.00 1.00 H new ATOM 0 HE3 LYS A 6 1.561 15.688 -6.251 1.00 1.00 H new ATOM 0 HZ1 LYS A 6 0.377 15.314 -4.422 1.00 1.00 H new ATOM 0 HZ2 LYS A 6 1.815 14.806 -3.677 1.00 1.00 H new ATOM 0 HZ3 LYS A 6 1.282 16.407 -3.490 1.00 1.00 H new ATOM 99 N CYS A 7 5.086 13.755 -0.190 1.00 1.00 N ATOM 100 CA CYS A 7 4.931 13.579 1.286 1.00 1.00 C ATOM 101 C CYS A 7 5.894 14.492 2.044 1.00 1.00 C ATOM 102 O CYS A 7 6.904 14.914 1.513 1.00 1.00 O ATOM 103 CB CYS A 7 5.214 12.112 1.676 1.00 1.00 C ATOM 104 SG CYS A 7 6.857 11.396 1.422 1.00 1.00 S ATOM 0 H CYS A 7 6.040 13.664 -0.539 1.00 1.00 H new ATOM 0 HA CYS A 7 3.907 13.841 1.553 1.00 1.00 H new ATOM 0 HB2 CYS A 7 4.978 12.009 2.735 1.00 1.00 H new ATOM 0 HB3 CYS A 7 4.504 11.491 1.130 1.00 1.00 H new ATOM 109 N THR A 8 5.535 14.762 3.276 1.00 1.00 N ATOM 110 CA THR A 8 6.322 15.621 4.172 1.00 1.00 C ATOM 111 C THR A 8 6.381 14.988 5.578 1.00 1.00 C ATOM 112 O THR A 8 6.258 15.655 6.588 1.00 1.00 O ATOM 113 CB THR A 8 5.657 17.035 4.157 1.00 1.00 C ATOM 114 OG1 THR A 8 6.417 17.836 5.050 1.00 1.00 O ATOM 115 CG2 THR A 8 4.224 17.028 4.728 1.00 1.00 C ATOM 0 H THR A 8 4.684 14.396 3.702 1.00 1.00 H new ATOM 0 HA THR A 8 7.357 15.722 3.845 1.00 1.00 H new ATOM 0 HB THR A 8 5.625 17.388 3.126 1.00 1.00 H new ATOM 0 HG1 THR A 8 6.560 17.347 5.887 1.00 1.00 H new ATOM 0 HG21 THR A 8 3.813 18.037 4.692 1.00 1.00 H new ATOM 0 HG22 THR A 8 3.599 16.360 4.135 1.00 1.00 H new ATOM 0 HG23 THR A 8 4.246 16.682 5.761 1.00 1.00 H new ATOM 123 N GLY A 9 6.573 13.693 5.578 1.00 1.00 N ATOM 124 CA GLY A 9 6.661 12.910 6.850 1.00 1.00 C ATOM 125 C GLY A 9 5.550 11.857 6.938 1.00 1.00 C ATOM 126 O GLY A 9 4.539 11.945 6.267 1.00 1.00 O ATOM 0 H GLY A 9 6.675 13.133 4.731 1.00 1.00 H new ATOM 0 HA2 GLY A 9 7.633 12.421 6.911 1.00 1.00 H new ATOM 0 HA3 GLY A 9 6.591 13.587 7.701 1.00 1.00 H new ATOM 130 N SER A 10 5.800 10.890 7.783 1.00 1.00 N ATOM 131 CA SER A 10 4.862 9.764 8.025 1.00 1.00 C ATOM 132 C SER A 10 3.400 10.188 8.250 1.00 1.00 C ATOM 133 O SER A 10 2.514 9.746 7.550 1.00 1.00 O ATOM 134 CB SER A 10 5.405 8.986 9.239 1.00 1.00 C ATOM 135 OG SER A 10 5.489 9.937 10.292 1.00 1.00 O ATOM 0 H SER A 10 6.655 10.838 8.336 1.00 1.00 H new ATOM 0 HA SER A 10 4.823 9.148 7.127 1.00 1.00 H new ATOM 0 HB2 SER A 10 4.743 8.162 9.506 1.00 1.00 H new ATOM 0 HB3 SER A 10 6.381 8.552 9.023 1.00 1.00 H new ATOM 0 HG SER A 10 5.829 9.500 11.101 1.00 1.00 H new ATOM 141 N LYS A 11 3.208 11.033 9.232 1.00 1.00 N ATOM 142 CA LYS A 11 1.889 11.576 9.629 1.00 1.00 C ATOM 143 C LYS A 11 0.966 11.919 8.450 1.00 1.00 C ATOM 144 O LYS A 11 -0.210 11.661 8.497 1.00 1.00 O ATOM 145 CB LYS A 11 2.186 12.808 10.485 1.00 1.00 C ATOM 146 CG LYS A 11 0.964 13.092 11.328 1.00 1.00 C ATOM 147 CD LYS A 11 1.123 14.390 12.164 1.00 1.00 C ATOM 148 CE LYS A 11 1.253 15.634 11.257 1.00 1.00 C ATOM 149 NZ LYS A 11 0.065 15.759 10.363 1.00 1.00 N ATOM 0 H LYS A 11 3.973 11.385 9.807 1.00 1.00 H new ATOM 0 HA LYS A 11 1.333 10.815 10.176 1.00 1.00 H new ATOM 0 HB2 LYS A 11 3.055 12.632 11.119 1.00 1.00 H new ATOM 0 HB3 LYS A 11 2.421 13.664 9.853 1.00 1.00 H new ATOM 0 HG2 LYS A 11 0.091 13.182 10.682 1.00 1.00 H new ATOM 0 HG3 LYS A 11 0.781 12.251 11.996 1.00 1.00 H new ATOM 0 HD2 LYS A 11 0.263 14.507 12.823 1.00 1.00 H new ATOM 0 HD3 LYS A 11 2.004 14.309 12.801 1.00 1.00 H new ATOM 0 HE2 LYS A 11 1.349 16.530 11.871 1.00 1.00 H new ATOM 0 HE3 LYS A 11 2.160 15.560 10.657 1.00 1.00 H new ATOM 0 HZ1 LYS A 11 0.040 16.713 9.950 1.00 1.00 H new ATOM 0 HZ2 LYS A 11 0.128 15.054 9.601 1.00 1.00 H new ATOM 0 HZ3 LYS A 11 -0.802 15.597 10.914 1.00 1.00 H new ATOM 163 N GLN A 12 1.550 12.498 7.435 1.00 1.00 N ATOM 164 CA GLN A 12 0.775 12.891 6.218 1.00 1.00 C ATOM 165 C GLN A 12 0.323 11.654 5.415 1.00 1.00 C ATOM 166 O GLN A 12 -0.746 11.622 4.858 1.00 1.00 O ATOM 167 CB GLN A 12 1.655 13.790 5.350 1.00 1.00 C ATOM 168 CG GLN A 12 0.905 15.062 4.873 1.00 1.00 C ATOM 169 CD GLN A 12 -0.303 14.710 4.002 1.00 1.00 C ATOM 170 OE1 GLN A 12 -1.320 14.247 4.481 1.00 1.00 O ATOM 171 NE2 GLN A 12 -0.236 14.914 2.715 1.00 1.00 N ATOM 0 H GLN A 12 2.545 12.719 7.396 1.00 1.00 H new ATOM 0 HA GLN A 12 -0.124 13.426 6.526 1.00 1.00 H new ATOM 0 HB2 GLN A 12 2.540 14.083 5.914 1.00 1.00 H new ATOM 0 HB3 GLN A 12 2.001 13.228 4.483 1.00 1.00 H new ATOM 0 HG2 GLN A 12 0.575 15.637 5.738 1.00 1.00 H new ATOM 0 HG3 GLN A 12 1.588 15.698 4.309 1.00 1.00 H new ATOM 0 HE21 GLN A 12 0.613 15.302 2.304 1.00 1.00 H new ATOM 0 HE22 GLN A 12 -1.033 14.685 2.120 1.00 1.00 H new ATOM 180 N CYS A 13 1.178 10.665 5.393 1.00 1.00 N ATOM 181 CA CYS A 13 0.902 9.408 4.659 1.00 1.00 C ATOM 182 C CYS A 13 -0.134 8.539 5.350 1.00 1.00 C ATOM 183 O CYS A 13 -0.722 7.692 4.709 1.00 1.00 O ATOM 184 CB CYS A 13 2.224 8.675 4.528 1.00 1.00 C ATOM 185 SG CYS A 13 3.522 9.593 3.668 1.00 1.00 S ATOM 0 H CYS A 13 2.080 10.684 5.869 1.00 1.00 H new ATOM 0 HA CYS A 13 0.478 9.642 3.683 1.00 1.00 H new ATOM 0 HB2 CYS A 13 2.581 8.418 5.525 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.052 7.737 4.000 1.00 1.00 H new ATOM 190 N TRP A 14 -0.345 8.753 6.623 1.00 1.00 N ATOM 191 CA TRP A 14 -1.354 7.951 7.361 1.00 1.00 C ATOM 192 C TRP A 14 -2.770 8.111 6.721 1.00 1.00 C ATOM 193 O TRP A 14 -3.317 7.131 6.243 1.00 1.00 O ATOM 194 CB TRP A 14 -1.276 8.445 8.817 1.00 1.00 C ATOM 195 CG TRP A 14 -0.105 7.796 9.575 1.00 1.00 C ATOM 196 CD1 TRP A 14 1.123 7.533 9.061 1.00 1.00 C ATOM 197 CD2 TRP A 14 -0.135 7.399 10.867 1.00 1.00 C ATOM 198 NE1 TRP A 14 1.764 6.994 10.078 1.00 1.00 N ATOM 199 CE2 TRP A 14 1.093 6.866 11.211 1.00 1.00 C ATOM 200 CE3 TRP A 14 -1.152 7.444 11.821 1.00 1.00 C ATOM 201 CZ2 TRP A 14 1.320 6.380 12.495 1.00 1.00 C ATOM 202 CZ3 TRP A 14 -0.928 6.959 13.107 1.00 1.00 C ATOM 203 CH2 TRP A 14 0.304 6.427 13.445 1.00 1.00 C ATOM 0 H TRP A 14 0.143 9.453 7.182 1.00 1.00 H new ATOM 0 HA TRP A 14 -1.158 6.880 7.317 1.00 1.00 H new ATOM 0 HB2 TRP A 14 -1.161 9.529 8.828 1.00 1.00 H new ATOM 0 HB3 TRP A 14 -2.211 8.219 9.329 1.00 1.00 H new ATOM 0 HD1 TRP A 14 1.486 7.720 8.061 1.00 1.00 H new ATOM 0 HE1 TRP A 14 2.734 6.689 9.996 1.00 1.00 H new ATOM 0 HE3 TRP A 14 -2.116 7.856 11.561 1.00 1.00 H new ATOM 0 HZ2 TRP A 14 2.284 5.967 12.754 1.00 1.00 H new ATOM 0 HZ3 TRP A 14 -1.718 6.998 13.843 1.00 1.00 H new ATOM 0 HH2 TRP A 14 0.476 6.050 14.442 1.00 1.00 H new ATOM 214 N PRO A 15 -3.329 9.308 6.707 1.00 1.00 N ATOM 215 CA PRO A 15 -4.654 9.575 6.079 1.00 1.00 C ATOM 216 C PRO A 15 -4.583 9.384 4.564 1.00 1.00 C ATOM 217 O PRO A 15 -5.413 8.697 4.011 1.00 1.00 O ATOM 218 CB PRO A 15 -4.991 11.009 6.499 1.00 1.00 C ATOM 219 CG PRO A 15 -3.594 11.662 6.597 1.00 1.00 C ATOM 220 CD PRO A 15 -2.762 10.563 7.281 1.00 1.00 C ATOM 0 HA PRO A 15 -5.434 8.886 6.401 1.00 1.00 H new ATOM 0 HB2 PRO A 15 -5.623 11.509 5.765 1.00 1.00 H new ATOM 0 HB3 PRO A 15 -5.522 11.040 7.451 1.00 1.00 H new ATOM 0 HG2 PRO A 15 -3.197 11.920 5.615 1.00 1.00 H new ATOM 0 HG3 PRO A 15 -3.615 12.580 7.184 1.00 1.00 H new ATOM 0 HD2 PRO A 15 -1.700 10.664 7.060 1.00 1.00 H new ATOM 0 HD3 PRO A 15 -2.866 10.594 8.366 1.00 1.00 H new ATOM 228 N VAL A 16 -3.606 9.990 3.935 1.00 1.00 N ATOM 229 CA VAL A 16 -3.452 9.859 2.452 1.00 1.00 C ATOM 230 C VAL A 16 -3.495 8.378 2.046 1.00 1.00 C ATOM 231 O VAL A 16 -4.125 8.012 1.069 1.00 1.00 O ATOM 232 CB VAL A 16 -2.136 10.531 2.077 1.00 1.00 C ATOM 233 CG1 VAL A 16 -1.761 10.291 0.601 1.00 1.00 C ATOM 234 CG2 VAL A 16 -2.260 12.057 2.298 1.00 1.00 C ATOM 0 H VAL A 16 -2.903 10.574 4.389 1.00 1.00 H new ATOM 0 HA VAL A 16 -4.268 10.344 1.917 1.00 1.00 H new ATOM 0 HB VAL A 16 -1.359 10.098 2.708 1.00 1.00 H new ATOM 0 HG11 VAL A 16 -0.817 10.788 0.380 1.00 1.00 H new ATOM 0 HG12 VAL A 16 -1.658 9.221 0.421 1.00 1.00 H new ATOM 0 HG13 VAL A 16 -2.543 10.694 -0.043 1.00 1.00 H new ATOM 0 HG21 VAL A 16 -1.321 12.541 2.031 1.00 1.00 H new ATOM 0 HG22 VAL A 16 -3.062 12.451 1.673 1.00 1.00 H new ATOM 0 HG23 VAL A 16 -2.485 12.256 3.346 1.00 1.00 H new ATOM 244 N CYS A 17 -2.819 7.570 2.825 1.00 1.00 N ATOM 245 CA CYS A 17 -2.802 6.111 2.520 1.00 1.00 C ATOM 246 C CYS A 17 -4.197 5.562 2.814 1.00 1.00 C ATOM 247 O CYS A 17 -4.730 4.844 1.992 1.00 1.00 O ATOM 248 CB CYS A 17 -1.806 5.354 3.388 1.00 1.00 C ATOM 249 SG CYS A 17 -1.810 3.586 3.014 1.00 1.00 S ATOM 0 H CYS A 17 -2.286 7.854 3.647 1.00 1.00 H new ATOM 0 HA CYS A 17 -2.511 5.979 1.478 1.00 1.00 H new ATOM 0 HB2 CYS A 17 -0.806 5.758 3.232 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -2.050 5.505 4.440 1.00 1.00 H new ATOM 254 N LYS A 18 -4.752 5.892 3.961 1.00 1.00 N ATOM 255 CA LYS A 18 -6.126 5.393 4.311 1.00 1.00 C ATOM 256 C LYS A 18 -7.049 5.609 3.098 1.00 1.00 C ATOM 257 O LYS A 18 -7.870 4.781 2.753 1.00 1.00 O ATOM 258 CB LYS A 18 -6.660 6.173 5.536 1.00 1.00 C ATOM 259 CG LYS A 18 -8.136 5.854 5.828 1.00 1.00 C ATOM 260 CD LYS A 18 -8.289 5.227 7.205 1.00 1.00 C ATOM 261 CE LYS A 18 -7.808 3.763 7.181 1.00 1.00 C ATOM 262 NZ LYS A 18 -8.095 3.119 8.496 1.00 1.00 N ATOM 0 H LYS A 18 -4.315 6.483 4.668 1.00 1.00 H new ATOM 0 HA LYS A 18 -6.093 4.332 4.560 1.00 1.00 H new ATOM 0 HB2 LYS A 18 -6.057 5.929 6.411 1.00 1.00 H new ATOM 0 HB3 LYS A 18 -6.549 7.243 5.360 1.00 1.00 H new ATOM 0 HG2 LYS A 18 -8.729 6.767 5.771 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -8.523 5.175 5.069 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -7.714 5.794 7.937 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -9.332 5.269 7.518 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -8.309 3.218 6.381 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -6.739 3.724 6.972 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -7.328 2.458 8.734 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -8.163 3.850 9.233 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 -8.994 2.600 8.439 1.00 1.00 H new ATOM 276 N GLN A 19 -6.852 6.750 2.495 1.00 1.00 N ATOM 277 CA GLN A 19 -7.657 7.129 1.297 1.00 1.00 C ATOM 278 C GLN A 19 -7.293 6.282 0.062 1.00 1.00 C ATOM 279 O GLN A 19 -8.178 5.731 -0.554 1.00 1.00 O ATOM 280 CB GLN A 19 -7.431 8.630 0.986 1.00 1.00 C ATOM 281 CG GLN A 19 -7.961 9.511 2.142 1.00 1.00 C ATOM 282 CD GLN A 19 -9.471 9.306 2.321 1.00 1.00 C ATOM 283 OE1 GLN A 19 -10.263 9.609 1.451 1.00 1.00 O ATOM 284 NE2 GLN A 19 -9.908 8.789 3.437 1.00 1.00 N ATOM 0 H GLN A 19 -6.161 7.443 2.784 1.00 1.00 H new ATOM 0 HA GLN A 19 -8.706 6.941 1.524 1.00 1.00 H new ATOM 0 HB2 GLN A 19 -6.368 8.820 0.835 1.00 1.00 H new ATOM 0 HB3 GLN A 19 -7.937 8.895 0.058 1.00 1.00 H new ATOM 0 HG2 GLN A 19 -7.441 9.260 3.067 1.00 1.00 H new ATOM 0 HG3 GLN A 19 -7.752 10.560 1.933 1.00 1.00 H new ATOM 0 HE21 GLN A 19 -9.249 8.532 4.172 1.00 1.00 H new ATOM 0 HE22 GLN A 19 -10.908 8.642 3.574 1.00 1.00 H new ATOM 293 N MET A 20 -6.025 6.191 -0.257 1.00 1.00 N ATOM 294 CA MET A 20 -5.581 5.412 -1.418 1.00 1.00 C ATOM 295 C MET A 20 -5.700 3.883 -1.274 1.00 1.00 C ATOM 296 O MET A 20 -6.363 3.242 -2.066 1.00 1.00 O ATOM 297 CB MET A 20 -4.133 5.799 -1.693 1.00 1.00 C ATOM 298 CG MET A 20 -4.021 7.262 -2.162 1.00 1.00 C ATOM 299 SD MET A 20 -2.407 7.796 -2.786 1.00 1.00 S ATOM 300 CE MET A 20 -1.399 7.307 -1.364 1.00 1.00 C ATOM 0 H MET A 20 -5.272 6.642 0.263 1.00 1.00 H new ATOM 0 HA MET A 20 -6.250 5.655 -2.244 1.00 1.00 H new ATOM 0 HB2 MET A 20 -3.540 5.659 -0.790 1.00 1.00 H new ATOM 0 HB3 MET A 20 -3.717 5.139 -2.454 1.00 1.00 H new ATOM 0 HG2 MET A 20 -4.760 7.425 -2.947 1.00 1.00 H new ATOM 0 HG3 MET A 20 -4.294 7.908 -1.328 1.00 1.00 H new ATOM 0 HE1 MET A 20 -0.559 7.994 -1.260 1.00 1.00 H new ATOM 0 HE2 MET A 20 -2.007 7.337 -0.460 1.00 1.00 H new ATOM 0 HE3 MET A 20 -1.023 6.295 -1.515 1.00 1.00 H new ATOM 310 N PHE A 21 -5.054 3.354 -0.265 1.00 1.00 N ATOM 311 CA PHE A 21 -5.064 1.887 0.002 1.00 1.00 C ATOM 312 C PHE A 21 -6.047 1.512 1.120 1.00 1.00 C ATOM 313 O PHE A 21 -6.920 0.691 0.916 1.00 1.00 O ATOM 314 CB PHE A 21 -3.647 1.463 0.400 1.00 1.00 C ATOM 315 CG PHE A 21 -2.673 1.598 -0.773 1.00 1.00 C ATOM 316 CD1 PHE A 21 -2.220 2.839 -1.186 1.00 1.00 C ATOM 317 CD2 PHE A 21 -2.240 0.470 -1.447 1.00 1.00 C ATOM 318 CE1 PHE A 21 -1.352 2.949 -2.252 1.00 1.00 C ATOM 319 CE2 PHE A 21 -1.371 0.580 -2.513 1.00 1.00 C ATOM 320 CZ PHE A 21 -0.926 1.819 -2.916 1.00 1.00 C ATOM 0 H PHE A 21 -4.505 3.896 0.402 1.00 1.00 H new ATOM 0 HA PHE A 21 -5.389 1.371 -0.901 1.00 1.00 H new ATOM 0 HB2 PHE A 21 -3.303 2.076 1.233 1.00 1.00 H new ATOM 0 HB3 PHE A 21 -3.659 0.430 0.748 1.00 1.00 H new ATOM 0 HD1 PHE A 21 -2.549 3.728 -0.669 1.00 1.00 H new ATOM 0 HD2 PHE A 21 -2.585 -0.505 -1.136 1.00 1.00 H new ATOM 0 HE1 PHE A 21 -1.006 3.922 -2.567 1.00 1.00 H new ATOM 0 HE2 PHE A 21 -1.039 -0.307 -3.032 1.00 1.00 H new ATOM 0 HZ PHE A 21 -0.245 1.905 -3.750 1.00 1.00 H new ATOM 330 N GLY A 22 -5.869 2.122 2.264 1.00 1.00 N ATOM 331 CA GLY A 22 -6.741 1.859 3.445 1.00 1.00 C ATOM 332 C GLY A 22 -5.888 1.402 4.628 1.00 1.00 C ATOM 333 O GLY A 22 -6.278 0.524 5.372 1.00 1.00 O ATOM 0 H GLY A 22 -5.135 2.810 2.431 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -7.292 2.761 3.710 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -7.479 1.095 3.201 1.00 1.00 H new ATOM 337 N LYS A 23 -4.747 2.031 4.754 1.00 1.00 N ATOM 338 CA LYS A 23 -3.787 1.720 5.852 1.00 1.00 C ATOM 339 C LYS A 23 -3.586 3.055 6.593 1.00 1.00 C ATOM 340 O LYS A 23 -2.914 3.927 6.072 1.00 1.00 O ATOM 341 CB LYS A 23 -2.443 1.225 5.253 1.00 1.00 C ATOM 342 CG LYS A 23 -2.669 0.192 4.120 1.00 1.00 C ATOM 343 CD LYS A 23 -3.356 -1.079 4.653 1.00 1.00 C ATOM 344 CE LYS A 23 -3.754 -1.972 3.464 1.00 1.00 C ATOM 345 NZ LYS A 23 -4.759 -1.272 2.610 1.00 1.00 N ATOM 0 H LYS A 23 -4.434 2.768 4.122 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.152 0.936 6.516 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -1.882 2.075 4.864 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.837 0.776 6.040 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -3.281 0.637 3.335 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -1.713 -0.071 3.668 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -2.684 -1.618 5.320 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.238 -0.814 5.236 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -2.872 -2.218 2.873 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -4.167 -2.913 3.828 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.675 -1.759 2.682 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -4.864 -0.289 2.932 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -4.439 -1.280 1.620 1.00 1.00 H new ATOM 359 N PRO A 24 -4.157 3.214 7.767 1.00 1.00 N ATOM 360 CA PRO A 24 -4.184 4.530 8.467 1.00 1.00 C ATOM 361 C PRO A 24 -2.794 4.938 8.966 1.00 1.00 C ATOM 362 O PRO A 24 -2.648 5.978 9.572 1.00 1.00 O ATOM 363 CB PRO A 24 -5.186 4.333 9.589 1.00 1.00 C ATOM 364 CG PRO A 24 -4.954 2.849 9.951 1.00 1.00 C ATOM 365 CD PRO A 24 -4.830 2.158 8.572 1.00 1.00 C ATOM 0 HA PRO A 24 -4.475 5.351 7.812 1.00 1.00 H new ATOM 0 HB2 PRO A 24 -4.993 4.996 10.432 1.00 1.00 H new ATOM 0 HB3 PRO A 24 -6.209 4.521 9.263 1.00 1.00 H new ATOM 0 HG2 PRO A 24 -4.052 2.718 10.549 1.00 1.00 H new ATOM 0 HG3 PRO A 24 -5.783 2.443 10.531 1.00 1.00 H new ATOM 0 HD2 PRO A 24 -4.239 1.243 8.624 1.00 1.00 H new ATOM 0 HD3 PRO A 24 -5.802 1.887 8.161 1.00 1.00 H new ATOM 373 N ASN A 25 -1.824 4.102 8.698 1.00 1.00 N ATOM 374 CA ASN A 25 -0.435 4.348 9.102 1.00 1.00 C ATOM 375 C ASN A 25 0.406 4.411 7.842 1.00 1.00 C ATOM 376 O ASN A 25 -0.086 4.368 6.733 1.00 1.00 O ATOM 377 CB ASN A 25 -0.039 3.213 10.004 1.00 1.00 C ATOM 378 CG ASN A 25 -0.738 3.340 11.364 1.00 1.00 C ATOM 379 OD1 ASN A 25 -1.949 3.311 11.468 1.00 1.00 O ATOM 380 ND2 ASN A 25 -0.009 3.484 12.434 1.00 1.00 N ATOM 0 H ASN A 25 -1.960 3.226 8.193 1.00 1.00 H new ATOM 0 HA ASN A 25 -0.298 5.286 9.641 1.00 1.00 H new ATOM 0 HB2 ASN A 25 -0.303 2.263 9.540 1.00 1.00 H new ATOM 0 HB3 ASN A 25 1.042 3.211 10.143 1.00 1.00 H new ATOM 0 HD21 ASN A 25 -0.455 3.571 13.347 1.00 1.00 H new ATOM 0 HD22 ASN A 25 1.008 3.510 12.359 1.00 1.00 H new ATOM 387 N GLY A 26 1.682 4.513 8.074 1.00 1.00 N ATOM 388 CA GLY A 26 2.655 4.586 6.951 1.00 1.00 C ATOM 389 C GLY A 26 3.783 5.560 7.261 1.00 1.00 C ATOM 390 O GLY A 26 3.817 6.172 8.309 1.00 1.00 O ATOM 0 H GLY A 26 2.098 4.549 9.005 1.00 1.00 H new ATOM 0 HA2 GLY A 26 3.069 3.596 6.760 1.00 1.00 H new ATOM 0 HA3 GLY A 26 2.142 4.898 6.041 1.00 1.00 H new ATOM 394 N LYS A 27 4.681 5.662 6.318 1.00 1.00 N ATOM 395 CA LYS A 27 5.857 6.578 6.469 1.00 1.00 C ATOM 396 C LYS A 27 6.146 7.325 5.168 1.00 1.00 C ATOM 397 O LYS A 27 5.537 7.028 4.165 1.00 1.00 O ATOM 398 CB LYS A 27 7.061 5.708 6.917 1.00 1.00 C ATOM 399 CG LYS A 27 7.246 4.486 5.993 1.00 1.00 C ATOM 400 CD LYS A 27 8.331 3.533 6.535 1.00 1.00 C ATOM 401 CE LYS A 27 9.740 4.100 6.260 1.00 1.00 C ATOM 402 NZ LYS A 27 9.967 4.254 4.793 1.00 1.00 N ATOM 0 H LYS A 27 4.652 5.146 5.439 1.00 1.00 H new ATOM 0 HA LYS A 27 5.654 7.346 7.215 1.00 1.00 H new ATOM 0 HB2 LYS A 27 7.969 6.311 6.912 1.00 1.00 H new ATOM 0 HB3 LYS A 27 6.907 5.371 7.942 1.00 1.00 H new ATOM 0 HG2 LYS A 27 6.301 3.950 5.901 1.00 1.00 H new ATOM 0 HG3 LYS A 27 7.520 4.822 4.993 1.00 1.00 H new ATOM 0 HD2 LYS A 27 8.194 3.389 7.607 1.00 1.00 H new ATOM 0 HD3 LYS A 27 8.229 2.554 6.067 1.00 1.00 H new ATOM 0 HE2 LYS A 27 9.852 5.065 6.754 1.00 1.00 H new ATOM 0 HE3 LYS A 27 10.494 3.436 6.682 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 10.987 4.219 4.594 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 9.488 3.483 4.285 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 9.584 5.168 4.476 1.00 1.00 H new ATOM 416 N CYS A 28 7.053 8.270 5.199 1.00 1.00 N ATOM 417 CA CYS A 28 7.399 9.042 3.976 1.00 1.00 C ATOM 418 C CYS A 28 8.789 8.603 3.493 1.00 1.00 C ATOM 419 O CYS A 28 9.558 8.041 4.251 1.00 1.00 O ATOM 420 CB CYS A 28 7.369 10.544 4.327 1.00 1.00 C ATOM 421 SG CYS A 28 7.913 11.766 3.104 1.00 1.00 S ATOM 0 H CYS A 28 7.573 8.539 6.034 1.00 1.00 H new ATOM 0 HA CYS A 28 6.686 8.858 3.173 1.00 1.00 H new ATOM 0 HB2 CYS A 28 6.344 10.793 4.602 1.00 1.00 H new ATOM 0 HB3 CYS A 28 7.981 10.682 5.219 1.00 1.00 H new ATOM 426 N MET A 29 9.068 8.872 2.241 1.00 1.00 N ATOM 427 CA MET A 29 10.364 8.507 1.620 1.00 1.00 C ATOM 428 C MET A 29 10.826 9.660 0.730 1.00 1.00 C ATOM 429 O MET A 29 10.573 9.654 -0.454 1.00 1.00 O ATOM 430 CB MET A 29 10.190 7.211 0.780 1.00 1.00 C ATOM 431 CG MET A 29 9.671 6.054 1.653 1.00 1.00 C ATOM 432 SD MET A 29 9.409 4.470 0.815 1.00 1.00 S ATOM 433 CE MET A 29 7.898 4.907 -0.074 1.00 1.00 C ATOM 0 H MET A 29 8.423 9.346 1.609 1.00 1.00 H new ATOM 0 HA MET A 29 11.113 8.324 2.391 1.00 1.00 H new ATOM 0 HB2 MET A 29 9.494 7.394 -0.038 1.00 1.00 H new ATOM 0 HB3 MET A 29 11.144 6.933 0.331 1.00 1.00 H new ATOM 0 HG2 MET A 29 10.378 5.897 2.468 1.00 1.00 H new ATOM 0 HG3 MET A 29 8.728 6.362 2.104 1.00 1.00 H new ATOM 0 HE1 MET A 29 7.149 4.130 0.078 1.00 1.00 H new ATOM 0 HE2 MET A 29 7.517 5.857 0.301 1.00 1.00 H new ATOM 0 HE3 MET A 29 8.115 4.998 -1.138 1.00 1.00 H new ATOM 443 N ASN A 30 11.477 10.599 1.374 1.00 1.00 N ATOM 444 CA ASN A 30 12.042 11.837 0.744 1.00 1.00 C ATOM 445 C ASN A 30 11.283 12.194 -0.532 1.00 1.00 C ATOM 446 O ASN A 30 11.826 12.321 -1.613 1.00 1.00 O ATOM 447 CB ASN A 30 13.548 11.567 0.476 1.00 1.00 C ATOM 448 CG ASN A 30 14.294 12.873 0.150 1.00 1.00 C ATOM 449 OD1 ASN A 30 15.227 13.281 0.964 1.00 1.00 O flip ATOM 450 ND2 ASN A 30 14.043 13.535 -0.829 1.00 1.00 N flip ATOM 0 H ASN A 30 11.650 10.551 2.378 1.00 1.00 H new ATOM 0 HA ASN A 30 11.934 12.697 1.405 1.00 1.00 H new ATOM 0 HB2 ASN A 30 13.998 11.096 1.350 1.00 1.00 H new ATOM 0 HB3 ASN A 30 13.654 10.867 -0.353 1.00 1.00 H new ATOM 0 HD21 ASN A 30 13.316 13.232 -1.477 1.00 1.00 H new ATOM 0 HD22 ASN A 30 14.558 14.397 -1.007 1.00 1.00 H new ATOM 457 N GLY A 31 10.003 12.330 -0.313 1.00 1.00 N ATOM 458 CA GLY A 31 9.062 12.679 -1.405 1.00 1.00 C ATOM 459 C GLY A 31 7.821 11.814 -1.520 1.00 1.00 C ATOM 460 O GLY A 31 6.765 12.368 -1.737 1.00 1.00 O ATOM 0 H GLY A 31 9.565 12.210 0.600 1.00 1.00 H new ATOM 0 HA2 GLY A 31 8.747 13.714 -1.269 1.00 1.00 H new ATOM 0 HA3 GLY A 31 9.602 12.632 -2.351 1.00 1.00 H new ATOM 464 N LYS A 32 7.918 10.515 -1.394 1.00 1.00 N ATOM 465 CA LYS A 32 6.696 9.690 -1.509 1.00 1.00 C ATOM 466 C LYS A 32 6.437 8.865 -0.276 1.00 1.00 C ATOM 467 O LYS A 32 7.298 8.416 0.437 1.00 1.00 O ATOM 468 CB LYS A 32 6.794 8.732 -2.632 1.00 1.00 C ATOM 469 CG LYS A 32 6.454 9.276 -4.027 1.00 1.00 C ATOM 470 CD LYS A 32 7.369 10.427 -4.488 1.00 1.00 C ATOM 471 CE LYS A 32 7.006 10.816 -5.935 1.00 1.00 C ATOM 472 NZ LYS A 32 5.593 11.287 -6.013 1.00 1.00 N ATOM 0 H LYS A 32 8.782 10.002 -1.219 1.00 1.00 H new ATOM 0 HA LYS A 32 5.888 10.405 -1.663 1.00 1.00 H new ATOM 0 HB2 LYS A 32 7.810 8.339 -2.657 1.00 1.00 H new ATOM 0 HB3 LYS A 32 6.132 7.892 -2.423 1.00 1.00 H new ATOM 0 HG2 LYS A 32 6.518 8.462 -4.749 1.00 1.00 H new ATOM 0 HG3 LYS A 32 5.421 9.623 -4.029 1.00 1.00 H new ATOM 0 HD2 LYS A 32 7.253 11.286 -3.828 1.00 1.00 H new ATOM 0 HD3 LYS A 32 8.414 10.121 -4.432 1.00 1.00 H new ATOM 0 HE2 LYS A 32 7.676 11.601 -6.285 1.00 1.00 H new ATOM 0 HE3 LYS A 32 7.146 9.959 -6.594 1.00 1.00 H new ATOM 0 HZ1 LYS A 32 5.067 10.696 -6.688 1.00 1.00 H new ATOM 0 HZ2 LYS A 32 5.151 11.217 -5.074 1.00 1.00 H new ATOM 0 HZ3 LYS A 32 5.574 12.277 -6.331 1.00 1.00 H new ATOM 486 N CYS A 33 5.167 8.712 -0.151 1.00 1.00 N ATOM 487 CA CYS A 33 4.547 7.965 0.937 1.00 1.00 C ATOM 488 C CYS A 33 4.711 6.451 0.861 1.00 1.00 C ATOM 489 O CYS A 33 4.950 5.869 -0.171 1.00 1.00 O ATOM 490 CB CYS A 33 3.087 8.383 0.956 1.00 1.00 C ATOM 491 SG CYS A 33 2.714 9.914 1.845 1.00 1.00 S ATOM 0 H CYS A 33 4.494 9.105 -0.809 1.00 1.00 H new ATOM 0 HA CYS A 33 5.057 8.209 1.869 1.00 1.00 H new ATOM 0 HB2 CYS A 33 2.747 8.492 -0.074 1.00 1.00 H new ATOM 0 HB3 CYS A 33 2.504 7.576 1.401 1.00 1.00 H new ATOM 496 N ARG A 34 4.565 5.888 2.023 1.00 1.00 N ATOM 497 CA ARG A 34 4.663 4.429 2.241 1.00 1.00 C ATOM 498 C ARG A 34 3.524 4.086 3.196 1.00 1.00 C ATOM 499 O ARG A 34 3.189 4.880 4.052 1.00 1.00 O ATOM 500 CB ARG A 34 5.997 4.112 2.886 1.00 1.00 C ATOM 501 CG ARG A 34 6.165 2.589 3.113 1.00 1.00 C ATOM 502 CD ARG A 34 6.300 1.851 1.765 1.00 1.00 C ATOM 503 NE ARG A 34 5.703 0.490 1.924 1.00 1.00 N ATOM 504 CZ ARG A 34 6.375 -0.571 1.603 1.00 1.00 C ATOM 505 NH1 ARG A 34 7.537 -0.789 2.154 1.00 1.00 N ATOM 506 NH2 ARG A 34 5.851 -1.389 0.733 1.00 1.00 N ATOM 0 H ARG A 34 4.371 6.415 2.875 1.00 1.00 H new ATOM 0 HA ARG A 34 4.594 3.862 1.313 1.00 1.00 H new ATOM 0 HB2 ARG A 34 6.805 4.479 2.254 1.00 1.00 H new ATOM 0 HB3 ARG A 34 6.076 4.635 3.839 1.00 1.00 H new ATOM 0 HG2 ARG A 34 7.047 2.402 3.726 1.00 1.00 H new ATOM 0 HG3 ARG A 34 5.307 2.201 3.662 1.00 1.00 H new ATOM 0 HD2 ARG A 34 5.789 2.402 0.976 1.00 1.00 H new ATOM 0 HD3 ARG A 34 7.348 1.776 1.474 1.00 1.00 H new ATOM 0 HE ARG A 34 4.755 0.395 2.289 1.00 1.00 H new ATOM 0 HH11 ARG A 34 7.912 -0.127 2.833 1.00 1.00 H new ATOM 0 HH12 ARG A 34 8.071 -1.622 1.906 1.00 1.00 H new ATOM 0 HH21 ARG A 34 4.938 -1.185 0.327 1.00 1.00 H new ATOM 0 HH22 ARG A 34 6.354 -2.233 0.459 1.00 1.00 H new ATOM 520 N CYS A 35 2.981 2.914 3.016 1.00 1.00 N ATOM 521 CA CYS A 35 1.871 2.405 3.840 1.00 1.00 C ATOM 522 C CYS A 35 2.385 1.156 4.555 1.00 1.00 C ATOM 523 O CYS A 35 3.396 0.599 4.168 1.00 1.00 O ATOM 524 CB CYS A 35 0.720 2.022 2.946 1.00 1.00 C ATOM 525 SG CYS A 35 -0.135 3.252 1.940 1.00 1.00 S ATOM 0 H CYS A 35 3.285 2.264 2.291 1.00 1.00 H new ATOM 0 HA CYS A 35 1.533 3.159 4.551 1.00 1.00 H new ATOM 0 HB2 CYS A 35 1.088 1.255 2.265 1.00 1.00 H new ATOM 0 HB3 CYS A 35 -0.032 1.552 3.580 1.00 1.00 H new ATOM 530 N TYR A 36 1.675 0.748 5.575 1.00 1.00 N ATOM 531 CA TYR A 36 2.085 -0.455 6.333 1.00 1.00 C ATOM 532 C TYR A 36 0.982 -1.510 6.174 1.00 1.00 C ATOM 533 O TYR A 36 -0.042 -1.247 5.586 1.00 1.00 O ATOM 534 CB TYR A 36 2.246 -0.113 7.801 1.00 1.00 C ATOM 535 CG TYR A 36 3.328 0.940 8.116 1.00 1.00 C ATOM 536 CD1 TYR A 36 4.532 1.038 7.451 1.00 1.00 C ATOM 537 CD2 TYR A 36 3.054 1.810 9.146 1.00 1.00 C ATOM 538 CE1 TYR A 36 5.441 2.001 7.829 1.00 1.00 C ATOM 539 CE2 TYR A 36 3.956 2.769 9.521 1.00 1.00 C ATOM 540 CZ TYR A 36 5.156 2.869 8.867 1.00 1.00 C ATOM 541 OH TYR A 36 6.056 3.830 9.271 1.00 1.00 O ATOM 0 H TYR A 36 0.826 1.203 5.911 1.00 1.00 H new ATOM 0 HA TYR A 36 3.036 -0.830 5.956 1.00 1.00 H new ATOM 0 HB2 TYR A 36 1.290 0.247 8.180 1.00 1.00 H new ATOM 0 HB3 TYR A 36 2.481 -1.027 8.347 1.00 1.00 H new ATOM 0 HD1 TYR A 36 4.761 0.364 6.639 1.00 1.00 H new ATOM 0 HD2 TYR A 36 2.111 1.735 9.668 1.00 1.00 H new ATOM 0 HE1 TYR A 36 6.385 2.079 7.310 1.00 1.00 H new ATOM 0 HE2 TYR A 36 3.722 3.445 10.330 1.00 1.00 H new ATOM 0 HH TYR A 36 5.675 4.343 10.014 1.00 1.00 H new ATOM 551 N SER A 37 1.242 -2.675 6.709 1.00 1.00 N ATOM 552 CA SER A 37 0.261 -3.804 6.634 1.00 1.00 C ATOM 553 C SER A 37 -0.093 -4.245 8.072 1.00 1.00 C ATOM 554 O SER A 37 0.137 -5.389 8.426 1.00 1.00 O ATOM 555 CB SER A 37 0.932 -4.936 5.811 1.00 1.00 C ATOM 556 OG SER A 37 1.167 -4.340 4.542 1.00 1.00 O ATOM 557 OXT SER A 37 -0.608 -3.374 8.755 1.00 1.00 O ATOM 0 H SER A 37 2.106 -2.897 7.203 1.00 1.00 H new ATOM 0 HA SER A 37 -0.671 -3.521 6.145 1.00 1.00 H new ATOM 0 HB2 SER A 37 1.860 -5.270 6.274 1.00 1.00 H new ATOM 0 HB3 SER A 37 0.284 -5.809 5.729 1.00 1.00 H new ATOM 0 HG SER A 37 1.596 -4.992 3.949 1.00 1.00 H new