USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 250 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 25 MET CE :methyl -152:sc= -0.235 (180deg=-1.03) USER MOD Set 1.2: A 30 LYS NZ :NH3+ -107:sc= -0.291 (180deg=-0.0111) USER MOD Single : A 1 VAL N :NH3+ 155:sc= -0.219 (180deg=-0.511) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.141 USER MOD Single : A 6 SER OG : rot 180:sc= -0.043 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -137:sc= 0.029 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 97:sc= 1.05 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.471 X(o=-0.47,f=-0.47) USER MOD Single : A 28 LYS NZ :NH3+ -169:sc= -0.0169 (180deg=-0.15) USER MOD Single : A 32 ASN : amide:sc= -0.356 K(o=-0.36,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -11.039 0.258 -6.084 1.00 1.00 N ATOM 2 CA VAL A 1 -10.811 0.866 -4.748 1.00 1.00 C ATOM 3 C VAL A 1 -9.372 1.346 -4.602 1.00 1.00 C ATOM 4 O VAL A 1 -8.436 0.674 -5.033 1.00 1.00 O ATOM 5 CB VAL A 1 -11.121 -0.133 -3.618 1.00 1.00 C ATOM 6 CG1 VAL A 1 -12.623 -0.291 -3.441 1.00 1.00 C ATOM 7 CG2 VAL A 1 -10.466 -1.477 -3.899 1.00 1.00 C ATOM 0 H1 VAL A 1 -11.831 -0.414 -6.029 1.00 1.00 H new ATOM 0 H2 VAL A 1 -11.266 1.005 -6.771 1.00 1.00 H new ATOM 0 H3 VAL A 1 -10.180 -0.243 -6.389 1.00 1.00 H new ATOM 0 HA VAL A 1 -11.487 1.718 -4.668 1.00 1.00 H new ATOM 0 HB VAL A 1 -10.709 0.259 -2.688 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -12.822 -1.001 -2.638 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -13.063 0.674 -3.190 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -13.062 -0.660 -4.368 1.00 1.00 H new ATOM 0 HG21 VAL A 1 -10.696 -2.170 -3.090 1.00 1.00 H new ATOM 0 HG22 VAL A 1 -10.846 -1.877 -4.839 1.00 1.00 H new ATOM 0 HG23 VAL A 1 -9.386 -1.348 -3.970 1.00 1.00 H new ATOM 19 N SER A 2 -9.202 2.513 -3.988 1.00 1.00 N ATOM 20 CA SER A 2 -7.875 3.084 -3.785 1.00 1.00 C ATOM 21 C SER A 2 -7.959 4.387 -2.997 1.00 1.00 C ATOM 22 O SER A 2 -8.857 5.199 -3.214 1.00 1.00 O ATOM 23 CB SER A 2 -7.191 3.331 -5.129 1.00 1.00 C ATOM 24 OG SER A 2 -8.046 4.027 -6.018 1.00 1.00 O ATOM 0 H SER A 2 -9.966 3.081 -3.623 1.00 1.00 H new ATOM 0 HA SER A 2 -7.284 2.370 -3.211 1.00 1.00 H new ATOM 0 HB2 SER A 2 -6.277 3.905 -4.975 1.00 1.00 H new ATOM 0 HB3 SER A 2 -6.899 2.379 -5.572 1.00 1.00 H new ATOM 0 HG SER A 2 -7.583 4.174 -6.869 1.00 1.00 H new ATOM 30 N CYS A 3 -7.015 4.579 -2.081 1.00 1.00 N ATOM 31 CA CYS A 3 -6.981 5.785 -1.260 1.00 1.00 C ATOM 32 C CYS A 3 -6.353 6.943 -2.028 1.00 1.00 C ATOM 33 O CYS A 3 -5.829 6.762 -3.127 1.00 1.00 O ATOM 34 CB CYS A 3 -6.198 5.537 0.033 1.00 1.00 C ATOM 35 SG CYS A 3 -6.390 3.860 0.724 1.00 1.00 S ATOM 0 H CYS A 3 -6.264 3.916 -1.888 1.00 1.00 H new ATOM 0 HA CYS A 3 -8.008 6.046 -1.006 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.140 5.719 -0.157 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -6.517 6.263 0.781 1.00 1.00 H new ATOM 40 N THR A 4 -6.407 8.133 -1.440 1.00 1.00 N ATOM 41 CA THR A 4 -5.843 9.323 -2.068 1.00 1.00 C ATOM 42 C THR A 4 -5.322 10.294 -1.014 1.00 1.00 C ATOM 43 O THR A 4 -5.487 11.508 -1.136 1.00 1.00 O ATOM 44 CB THR A 4 -6.891 10.011 -2.942 1.00 1.00 C ATOM 45 OG1 THR A 4 -7.743 9.057 -3.550 1.00 1.00 O ATOM 46 CG2 THR A 4 -6.288 10.856 -4.043 1.00 1.00 C ATOM 0 H THR A 4 -6.835 8.300 -0.529 1.00 1.00 H new ATOM 0 HA THR A 4 -5.008 9.013 -2.696 1.00 1.00 H new ATOM 0 HB THR A 4 -7.447 10.662 -2.268 1.00 1.00 H new ATOM 0 HG1 THR A 4 -8.407 9.518 -4.104 1.00 1.00 H new ATOM 0 HG21 THR A 4 -7.085 11.316 -4.626 1.00 1.00 H new ATOM 0 HG22 THR A 4 -5.664 11.634 -3.604 1.00 1.00 H new ATOM 0 HG23 THR A 4 -5.680 10.227 -4.693 1.00 1.00 H new ATOM 54 N GLY A 5 -4.693 9.750 0.023 1.00 1.00 N ATOM 55 CA GLY A 5 -4.157 10.578 1.086 1.00 1.00 C ATOM 56 C GLY A 5 -4.263 9.915 2.444 1.00 1.00 C ATOM 57 O GLY A 5 -3.251 9.594 3.066 1.00 1.00 O ATOM 0 H GLY A 5 -4.545 8.748 0.146 1.00 1.00 H new ATOM 0 HA2 GLY A 5 -3.112 10.803 0.875 1.00 1.00 H new ATOM 0 HA3 GLY A 5 -4.690 11.529 1.106 1.00 1.00 H new ATOM 61 N SER A 6 -5.494 9.705 2.903 1.00 1.00 N ATOM 62 CA SER A 6 -5.732 9.072 4.196 1.00 1.00 C ATOM 63 C SER A 6 -5.026 9.833 5.315 1.00 1.00 C ATOM 64 O SER A 6 -4.537 10.945 5.111 1.00 1.00 O ATOM 65 CB SER A 6 -5.254 7.620 4.171 1.00 1.00 C ATOM 66 OG SER A 6 -5.426 7.048 2.886 1.00 1.00 O ATOM 0 H SER A 6 -6.342 9.964 2.398 1.00 1.00 H new ATOM 0 HA SER A 6 -6.804 9.092 4.390 1.00 1.00 H new ATOM 0 HB2 SER A 6 -4.202 7.575 4.455 1.00 1.00 H new ATOM 0 HB3 SER A 6 -5.808 7.039 4.908 1.00 1.00 H new ATOM 0 HG SER A 6 -5.111 6.120 2.896 1.00 1.00 H new ATOM 72 N LYS A 7 -4.976 9.227 6.496 1.00 1.00 N ATOM 73 CA LYS A 7 -4.329 9.847 7.646 1.00 1.00 C ATOM 74 C LYS A 7 -2.811 9.781 7.517 1.00 1.00 C ATOM 75 O LYS A 7 -2.121 10.789 7.660 1.00 1.00 O ATOM 76 CB LYS A 7 -4.773 9.161 8.939 1.00 1.00 C ATOM 77 CG LYS A 7 -6.012 9.781 9.563 1.00 1.00 C ATOM 78 CD LYS A 7 -7.271 9.022 9.176 1.00 1.00 C ATOM 79 CE LYS A 7 -7.674 9.309 7.739 1.00 1.00 C ATOM 80 NZ LYS A 7 -9.152 9.406 7.585 1.00 1.00 N ATOM 0 H LYS A 7 -5.376 8.307 6.682 1.00 1.00 H new ATOM 0 HA LYS A 7 -4.628 10.895 7.678 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -4.968 8.108 8.733 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -3.956 9.199 9.659 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -5.909 9.788 10.648 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -6.100 10.820 9.245 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -7.105 7.952 9.302 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -8.085 9.300 9.846 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -7.213 10.241 7.412 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -7.293 8.520 7.091 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -9.385 9.602 6.591 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -9.591 8.508 7.873 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -9.514 10.175 8.184 1.00 1.00 H new ATOM 94 N ASP A 8 -2.296 8.585 7.244 1.00 1.00 N ATOM 95 CA ASP A 8 -0.859 8.386 7.096 1.00 1.00 C ATOM 96 C ASP A 8 -0.540 6.928 6.781 1.00 1.00 C ATOM 97 O ASP A 8 0.259 6.292 7.466 1.00 1.00 O ATOM 98 CB ASP A 8 -0.131 8.814 8.370 1.00 1.00 C ATOM 99 CG ASP A 8 1.169 9.539 8.078 1.00 1.00 C ATOM 100 OD1 ASP A 8 1.111 10.687 7.589 1.00 1.00 O ATOM 101 OD2 ASP A 8 2.243 8.959 8.339 1.00 1.00 O ATOM 0 H ASP A 8 -2.853 7.740 7.121 1.00 1.00 H new ATOM 0 HA ASP A 8 -0.517 9.002 6.264 1.00 1.00 H new ATOM 0 HB2 ASP A 8 -0.782 9.463 8.956 1.00 1.00 H new ATOM 0 HB3 ASP A 8 0.076 7.935 8.980 1.00 1.00 H new ATOM 106 N CYS A 9 -1.175 6.405 5.740 1.00 1.00 N ATOM 107 CA CYS A 9 -0.964 5.021 5.331 1.00 1.00 C ATOM 108 C CYS A 9 -0.121 4.941 4.073 1.00 1.00 C ATOM 109 O CYS A 9 0.974 4.379 4.075 1.00 1.00 O ATOM 110 CB CYS A 9 -2.292 4.330 5.086 1.00 1.00 C ATOM 111 SG CYS A 9 -2.287 2.549 5.474 1.00 1.00 S ATOM 0 H CYS A 9 -1.841 6.918 5.163 1.00 1.00 H new ATOM 0 HA CYS A 9 -0.435 4.519 6.141 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -3.060 4.819 5.685 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -2.571 4.462 4.041 1.00 1.00 H new ATOM 116 N TYR A 10 -0.648 5.507 2.998 1.00 1.00 N ATOM 117 CA TYR A 10 0.038 5.512 1.714 1.00 1.00 C ATOM 118 C TYR A 10 1.504 5.896 1.882 1.00 1.00 C ATOM 119 O TYR A 10 2.358 5.473 1.109 1.00 1.00 O ATOM 120 CB TYR A 10 -0.650 6.485 0.752 1.00 1.00 C ATOM 121 CG TYR A 10 -1.149 5.838 -0.520 1.00 1.00 C ATOM 122 CD1 TYR A 10 -1.751 4.587 -0.498 1.00 1.00 C ATOM 123 CD2 TYR A 10 -1.018 6.481 -1.745 1.00 1.00 C ATOM 124 CE1 TYR A 10 -2.207 3.993 -1.659 1.00 1.00 C ATOM 125 CE2 TYR A 10 -1.473 5.895 -2.910 1.00 1.00 C ATOM 126 CZ TYR A 10 -2.066 4.652 -2.862 1.00 1.00 C ATOM 127 OH TYR A 10 -2.520 4.064 -4.021 1.00 1.00 O ATOM 0 H TYR A 10 -1.556 5.972 2.990 1.00 1.00 H new ATOM 0 HA TYR A 10 -0.009 4.505 1.299 1.00 1.00 H new ATOM 0 HB2 TYR A 10 -1.491 6.953 1.264 1.00 1.00 H new ATOM 0 HB3 TYR A 10 0.049 7.280 0.494 1.00 1.00 H new ATOM 0 HD1 TYR A 10 -1.865 4.069 0.443 1.00 1.00 H new ATOM 0 HD2 TYR A 10 -0.553 7.455 -1.787 1.00 1.00 H new ATOM 0 HE1 TYR A 10 -2.671 3.018 -1.625 1.00 1.00 H new ATOM 0 HE2 TYR A 10 -1.365 6.408 -3.854 1.00 1.00 H new ATOM 0 HH TYR A 10 -1.860 4.193 -4.733 1.00 1.00 H new ATOM 137 N ALA A 11 1.783 6.706 2.896 1.00 1.00 N ATOM 138 CA ALA A 11 3.148 7.150 3.161 1.00 1.00 C ATOM 139 C ALA A 11 4.026 6.020 3.699 1.00 1.00 C ATOM 140 O ALA A 11 4.931 5.551 3.009 1.00 1.00 O ATOM 141 CB ALA A 11 3.149 8.338 4.112 1.00 1.00 C ATOM 0 H ALA A 11 1.086 7.068 3.547 1.00 1.00 H new ATOM 0 HA ALA A 11 3.579 7.464 2.210 1.00 1.00 H new ATOM 0 HB1 ALA A 11 4.175 8.655 4.298 1.00 1.00 H new ATOM 0 HB2 ALA A 11 2.590 9.161 3.667 1.00 1.00 H new ATOM 0 HB3 ALA A 11 2.682 8.050 5.054 1.00 1.00 H new ATOM 147 N PRO A 12 3.776 5.566 4.943 1.00 1.00 N ATOM 148 CA PRO A 12 4.558 4.490 5.556 1.00 1.00 C ATOM 149 C PRO A 12 4.615 3.250 4.675 1.00 1.00 C ATOM 150 O PRO A 12 5.524 2.429 4.798 1.00 1.00 O ATOM 151 CB PRO A 12 3.814 4.187 6.867 1.00 1.00 C ATOM 152 CG PRO A 12 2.497 4.879 6.750 1.00 1.00 C ATOM 153 CD PRO A 12 2.722 6.053 5.843 1.00 1.00 C ATOM 0 HA PRO A 12 5.597 4.783 5.709 1.00 1.00 H new ATOM 0 HB2 PRO A 12 3.682 3.114 7.004 1.00 1.00 H new ATOM 0 HB3 PRO A 12 4.373 4.552 7.728 1.00 1.00 H new ATOM 0 HG2 PRO A 12 1.740 4.210 6.341 1.00 1.00 H new ATOM 0 HG3 PRO A 12 2.140 5.204 7.727 1.00 1.00 H new ATOM 0 HD2 PRO A 12 1.817 6.324 5.299 1.00 1.00 H new ATOM 0 HD3 PRO A 12 3.038 6.938 6.396 1.00 1.00 H new ATOM 161 N CYS A 13 3.639 3.122 3.784 1.00 1.00 N ATOM 162 CA CYS A 13 3.579 1.986 2.880 1.00 1.00 C ATOM 163 C CYS A 13 4.323 2.272 1.583 1.00 1.00 C ATOM 164 O CYS A 13 5.122 1.456 1.131 1.00 1.00 O ATOM 165 CB CYS A 13 2.134 1.623 2.589 1.00 1.00 C ATOM 166 SG CYS A 13 1.654 -0.056 3.115 1.00 1.00 S ATOM 0 H CYS A 13 2.879 3.793 3.670 1.00 1.00 H new ATOM 0 HA CYS A 13 4.067 1.142 3.367 1.00 1.00 H new ATOM 0 HB2 CYS A 13 1.485 2.345 3.085 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.957 1.719 1.518 1.00 1.00 H new ATOM 171 N ARG A 14 4.061 3.433 0.981 1.00 1.00 N ATOM 172 CA ARG A 14 4.718 3.799 -0.265 1.00 1.00 C ATOM 173 C ARG A 14 6.224 3.640 -0.137 1.00 1.00 C ATOM 174 O ARG A 14 6.904 3.270 -1.092 1.00 1.00 O ATOM 175 CB ARG A 14 4.364 5.231 -0.671 1.00 1.00 C ATOM 176 CG ARG A 14 5.081 5.714 -1.923 1.00 1.00 C ATOM 177 CD ARG A 14 5.420 7.193 -1.834 1.00 1.00 C ATOM 178 NE ARG A 14 4.224 8.032 -1.877 1.00 1.00 N ATOM 179 CZ ARG A 14 3.571 8.334 -2.998 1.00 1.00 C ATOM 180 NH1 ARG A 14 3.993 7.869 -4.166 1.00 1.00 N ATOM 181 NH2 ARG A 14 2.492 9.104 -2.947 1.00 1.00 N ATOM 0 H ARG A 14 3.404 4.128 1.336 1.00 1.00 H new ATOM 0 HA ARG A 14 4.361 3.128 -1.046 1.00 1.00 H new ATOM 0 HB2 ARG A 14 3.288 5.297 -0.833 1.00 1.00 H new ATOM 0 HB3 ARG A 14 4.604 5.902 0.154 1.00 1.00 H new ATOM 0 HG2 ARG A 14 5.995 5.138 -2.065 1.00 1.00 H new ATOM 0 HG3 ARG A 14 4.453 5.535 -2.795 1.00 1.00 H new ATOM 0 HD2 ARG A 14 5.965 7.385 -0.910 1.00 1.00 H new ATOM 0 HD3 ARG A 14 6.082 7.463 -2.656 1.00 1.00 H new ATOM 0 HE ARG A 14 3.869 8.408 -0.998 1.00 1.00 H new ATOM 0 HH11 ARG A 14 4.822 7.276 -4.210 1.00 1.00 H new ATOM 0 HH12 ARG A 14 3.489 8.104 -5.021 1.00 1.00 H new ATOM 0 HH21 ARG A 14 2.164 9.464 -2.051 1.00 1.00 H new ATOM 0 HH22 ARG A 14 1.990 9.337 -3.804 1.00 1.00 H new ATOM 195 N LYS A 15 6.739 3.901 1.056 1.00 1.00 N ATOM 196 CA LYS A 15 8.162 3.756 1.306 1.00 1.00 C ATOM 197 C LYS A 15 8.567 2.304 1.092 1.00 1.00 C ATOM 198 O LYS A 15 9.568 2.010 0.438 1.00 1.00 O ATOM 199 CB LYS A 15 8.501 4.195 2.731 1.00 1.00 C ATOM 200 CG LYS A 15 9.276 5.500 2.799 1.00 1.00 C ATOM 201 CD LYS A 15 8.353 6.683 3.047 1.00 1.00 C ATOM 202 CE LYS A 15 9.127 7.906 3.513 1.00 1.00 C ATOM 203 NZ LYS A 15 8.312 8.774 4.406 1.00 1.00 N ATOM 0 H LYS A 15 6.195 4.212 1.860 1.00 1.00 H new ATOM 0 HA LYS A 15 8.713 4.391 0.612 1.00 1.00 H new ATOM 0 HB2 LYS A 15 7.577 4.301 3.299 1.00 1.00 H new ATOM 0 HB3 LYS A 15 9.084 3.411 3.215 1.00 1.00 H new ATOM 0 HG2 LYS A 15 10.018 5.443 3.595 1.00 1.00 H new ATOM 0 HG3 LYS A 15 9.820 5.651 1.867 1.00 1.00 H new ATOM 0 HD2 LYS A 15 7.811 6.921 2.132 1.00 1.00 H new ATOM 0 HD3 LYS A 15 7.609 6.414 3.797 1.00 1.00 H new ATOM 0 HE2 LYS A 15 10.026 7.587 4.040 1.00 1.00 H new ATOM 0 HE3 LYS A 15 9.452 8.481 2.646 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 8.877 9.596 4.701 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 7.466 9.100 3.896 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 8.023 8.233 5.246 1.00 1.00 H new ATOM 217 N GLN A 16 7.767 1.400 1.651 1.00 1.00 N ATOM 218 CA GLN A 16 8.018 -0.030 1.530 1.00 1.00 C ATOM 219 C GLN A 16 7.759 -0.533 0.109 1.00 1.00 C ATOM 220 O GLN A 16 8.641 -1.117 -0.519 1.00 1.00 O ATOM 221 CB GLN A 16 7.144 -0.802 2.520 1.00 1.00 C ATOM 222 CG GLN A 16 7.725 -2.148 2.922 1.00 1.00 C ATOM 223 CD GLN A 16 7.097 -3.304 2.168 1.00 1.00 C ATOM 224 OE1 GLN A 16 7.728 -3.914 1.306 1.00 1.00 O ATOM 225 NE2 GLN A 16 5.845 -3.611 2.492 1.00 1.00 N ATOM 0 H GLN A 16 6.936 1.636 2.194 1.00 1.00 H new ATOM 0 HA GLN A 16 9.070 -0.201 1.759 1.00 1.00 H new ATOM 0 HB2 GLN A 16 7.000 -0.196 3.414 1.00 1.00 H new ATOM 0 HB3 GLN A 16 6.160 -0.958 2.079 1.00 1.00 H new ATOM 0 HG2 GLN A 16 8.800 -2.143 2.742 1.00 1.00 H new ATOM 0 HG3 GLN A 16 7.581 -2.296 3.992 1.00 1.00 H new ATOM 0 HE21 GLN A 16 5.360 -3.078 3.213 1.00 1.00 H new ATOM 0 HE22 GLN A 16 5.370 -4.380 2.019 1.00 1.00 H new ATOM 234 N THR A 17 6.538 -0.322 -0.385 1.00 1.00 N ATOM 235 CA THR A 17 6.165 -0.777 -1.722 1.00 1.00 C ATOM 236 C THR A 17 6.856 0.027 -2.814 1.00 1.00 C ATOM 237 O THR A 17 7.408 -0.535 -3.759 1.00 1.00 O ATOM 238 CB THR A 17 4.648 -0.705 -1.908 1.00 1.00 C ATOM 239 OG1 THR A 17 4.272 -1.261 -3.156 1.00 1.00 O ATOM 240 CG2 THR A 17 4.099 0.705 -1.850 1.00 1.00 C ATOM 0 H THR A 17 5.794 0.160 0.120 1.00 1.00 H new ATOM 0 HA THR A 17 6.494 -1.812 -1.811 1.00 1.00 H new ATOM 0 HB THR A 17 4.229 -1.272 -1.077 1.00 1.00 H new ATOM 0 HG1 THR A 17 3.990 -2.191 -3.028 1.00 1.00 H new ATOM 0 HG21 THR A 17 3.018 0.681 -1.989 1.00 1.00 H new ATOM 0 HG22 THR A 17 4.330 1.146 -0.880 1.00 1.00 H new ATOM 0 HG23 THR A 17 4.553 1.305 -2.639 1.00 1.00 H new ATOM 248 N GLY A 18 6.802 1.342 -2.687 1.00 1.00 N ATOM 249 CA GLY A 18 7.400 2.207 -3.668 1.00 1.00 C ATOM 250 C GLY A 18 6.366 2.999 -4.430 1.00 1.00 C ATOM 251 O GLY A 18 5.731 3.900 -3.883 1.00 1.00 O ATOM 0 H GLY A 18 6.349 1.826 -1.912 1.00 1.00 H new ATOM 0 HA2 GLY A 18 8.090 2.892 -3.175 1.00 1.00 H new ATOM 0 HA3 GLY A 18 7.987 1.611 -4.367 1.00 1.00 H new ATOM 255 N CYS A 19 6.219 2.656 -5.701 1.00 1.00 N ATOM 256 CA CYS A 19 5.276 3.305 -6.603 1.00 1.00 C ATOM 257 C CYS A 19 4.059 3.892 -5.879 1.00 1.00 C ATOM 258 O CYS A 19 3.608 3.357 -4.866 1.00 1.00 O ATOM 259 CB CYS A 19 4.827 2.341 -7.672 1.00 1.00 C ATOM 260 SG CYS A 19 4.527 0.636 -7.098 1.00 1.00 S ATOM 0 H CYS A 19 6.757 1.910 -6.142 1.00 1.00 H new ATOM 0 HA CYS A 19 5.806 4.141 -7.059 1.00 1.00 H new ATOM 0 HB2 CYS A 19 3.911 2.723 -8.123 1.00 1.00 H new ATOM 0 HB3 CYS A 19 5.582 2.316 -8.458 1.00 1.00 H new ATOM 265 N PRO A 20 3.516 5.014 -6.391 1.00 1.00 N ATOM 266 CA PRO A 20 2.356 5.692 -5.790 1.00 1.00 C ATOM 267 C PRO A 20 1.117 4.803 -5.667 1.00 1.00 C ATOM 268 O PRO A 20 0.160 5.167 -4.983 1.00 1.00 O ATOM 269 CB PRO A 20 2.075 6.850 -6.754 1.00 1.00 C ATOM 270 CG PRO A 20 3.358 7.071 -7.476 1.00 1.00 C ATOM 271 CD PRO A 20 4.003 5.721 -7.591 1.00 1.00 C ATOM 0 HA PRO A 20 2.575 5.998 -4.767 1.00 1.00 H new ATOM 0 HB2 PRO A 20 1.271 6.601 -7.446 1.00 1.00 H new ATOM 0 HB3 PRO A 20 1.766 7.746 -6.215 1.00 1.00 H new ATOM 0 HG2 PRO A 20 3.183 7.505 -8.460 1.00 1.00 H new ATOM 0 HG3 PRO A 20 3.998 7.765 -6.931 1.00 1.00 H new ATOM 0 HD2 PRO A 20 3.708 5.210 -8.507 1.00 1.00 H new ATOM 0 HD3 PRO A 20 5.091 5.794 -7.603 1.00 1.00 H new ATOM 279 N TYR A 21 1.123 3.653 -6.331 1.00 1.00 N ATOM 280 CA TYR A 21 -0.004 2.748 -6.293 1.00 1.00 C ATOM 281 C TYR A 21 -0.153 2.105 -4.916 1.00 1.00 C ATOM 282 O TYR A 21 0.766 2.144 -4.097 1.00 1.00 O ATOM 283 CB TYR A 21 0.168 1.670 -7.358 1.00 1.00 C ATOM 284 CG TYR A 21 1.064 2.059 -8.518 1.00 1.00 C ATOM 285 CD1 TYR A 21 0.925 3.291 -9.146 1.00 1.00 C ATOM 286 CD2 TYR A 21 2.046 1.193 -8.983 1.00 1.00 C ATOM 287 CE1 TYR A 21 1.738 3.647 -10.204 1.00 1.00 C ATOM 288 CE2 TYR A 21 2.863 1.543 -10.041 1.00 1.00 C ATOM 289 CZ TYR A 21 2.705 2.772 -10.648 1.00 1.00 C ATOM 290 OH TYR A 21 3.517 3.123 -11.702 1.00 1.00 O ATOM 0 H TYR A 21 1.903 3.330 -6.903 1.00 1.00 H new ATOM 0 HA TYR A 21 -0.910 3.320 -6.495 1.00 1.00 H new ATOM 0 HB2 TYR A 21 0.575 0.775 -6.887 1.00 1.00 H new ATOM 0 HB3 TYR A 21 -0.814 1.405 -7.749 1.00 1.00 H new ATOM 0 HD1 TYR A 21 0.169 3.981 -8.801 1.00 1.00 H new ATOM 0 HD2 TYR A 21 2.173 0.231 -8.510 1.00 1.00 H new ATOM 0 HE1 TYR A 21 1.616 4.608 -10.682 1.00 1.00 H new ATOM 0 HE2 TYR A 21 3.621 0.858 -10.391 1.00 1.00 H new ATOM 0 HH TYR A 21 4.145 2.394 -11.888 1.00 1.00 H new ATOM 300 N GLY A 22 -1.320 1.517 -4.670 1.00 1.00 N ATOM 301 CA GLY A 22 -1.581 0.875 -3.391 1.00 1.00 C ATOM 302 C GLY A 22 -2.809 -0.014 -3.424 1.00 1.00 C ATOM 303 O GLY A 22 -3.712 0.204 -4.232 1.00 1.00 O ATOM 0 H GLY A 22 -2.092 1.473 -5.335 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -0.714 0.280 -3.104 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -1.711 1.639 -2.625 1.00 1.00 H new ATOM 307 N LYS A 23 -2.863 -1.008 -2.534 1.00 1.00 N ATOM 308 CA LYS A 23 -4.013 -1.897 -2.474 1.00 1.00 C ATOM 309 C LYS A 23 -4.877 -1.547 -1.267 1.00 1.00 C ATOM 310 O LYS A 23 -5.719 -2.336 -0.836 1.00 1.00 O ATOM 311 CB LYS A 23 -3.564 -3.359 -2.403 1.00 1.00 C ATOM 312 CG LYS A 23 -4.373 -4.288 -3.292 1.00 1.00 C ATOM 313 CD LYS A 23 -4.317 -5.723 -2.796 1.00 1.00 C ATOM 314 CE LYS A 23 -4.494 -6.714 -3.935 1.00 1.00 C ATOM 315 NZ LYS A 23 -5.057 -8.009 -3.463 1.00 1.00 N ATOM 0 H LYS A 23 -2.130 -1.212 -1.855 1.00 1.00 H new ATOM 0 HA LYS A 23 -4.602 -1.767 -3.382 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.513 -3.422 -2.687 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.636 -3.703 -1.371 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -5.410 -3.953 -3.322 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.992 -4.240 -4.312 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.362 -5.901 -2.302 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -5.096 -5.882 -2.050 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -5.153 -6.285 -4.690 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -3.532 -6.890 -4.415 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.162 -8.657 -4.270 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -4.416 -8.431 -2.761 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.987 -7.845 -3.027 1.00 1.00 H new ATOM 329 N CYS A 24 -4.649 -0.354 -0.724 1.00 1.00 N ATOM 330 CA CYS A 24 -5.381 0.121 0.438 1.00 1.00 C ATOM 331 C CYS A 24 -6.836 0.427 0.087 1.00 1.00 C ATOM 332 O CYS A 24 -7.132 1.382 -0.631 1.00 1.00 O ATOM 333 CB CYS A 24 -4.686 1.359 1.015 1.00 1.00 C ATOM 334 SG CYS A 24 -4.798 2.850 -0.029 1.00 1.00 S ATOM 0 H CYS A 24 -3.955 0.305 -1.077 1.00 1.00 H new ATOM 0 HA CYS A 24 -5.387 -0.666 1.192 1.00 1.00 H new ATOM 0 HB2 CYS A 24 -5.119 1.581 1.990 1.00 1.00 H new ATOM 0 HB3 CYS A 24 -3.634 1.125 1.180 1.00 1.00 H new ATOM 339 N MET A 25 -7.740 -0.397 0.601 1.00 1.00 N ATOM 340 CA MET A 25 -9.166 -0.224 0.352 1.00 1.00 C ATOM 341 C MET A 25 -9.853 0.344 1.582 1.00 1.00 C ATOM 342 O MET A 25 -9.458 0.060 2.713 1.00 1.00 O ATOM 343 CB MET A 25 -9.806 -1.558 -0.037 1.00 1.00 C ATOM 344 CG MET A 25 -8.993 -2.352 -1.046 1.00 1.00 C ATOM 345 SD MET A 25 -9.730 -3.951 -1.428 1.00 1.00 S ATOM 346 CE MET A 25 -9.791 -4.693 0.201 1.00 1.00 C ATOM 0 H MET A 25 -7.510 -1.194 1.195 1.00 1.00 H new ATOM 0 HA MET A 25 -9.288 0.477 -0.474 1.00 1.00 H new ATOM 0 HB2 MET A 25 -9.944 -2.161 0.861 1.00 1.00 H new ATOM 0 HB3 MET A 25 -10.797 -1.369 -0.450 1.00 1.00 H new ATOM 0 HG2 MET A 25 -8.895 -1.773 -1.964 1.00 1.00 H new ATOM 0 HG3 MET A 25 -7.986 -2.504 -0.656 1.00 1.00 H new ATOM 0 HE1 MET A 25 -9.736 -5.778 0.109 1.00 1.00 H new ATOM 0 HE2 MET A 25 -8.950 -4.336 0.795 1.00 1.00 H new ATOM 0 HE3 MET A 25 -10.725 -4.418 0.691 1.00 1.00 H new ATOM 356 N ASN A 26 -10.881 1.153 1.355 1.00 1.00 N ATOM 357 CA ASN A 26 -11.626 1.772 2.453 1.00 1.00 C ATOM 358 C ASN A 26 -11.932 0.749 3.540 1.00 1.00 C ATOM 359 O ASN A 26 -12.517 -0.302 3.277 1.00 1.00 O ATOM 360 CB ASN A 26 -12.934 2.398 1.962 1.00 1.00 C ATOM 361 CG ASN A 26 -12.852 2.927 0.542 1.00 1.00 C ATOM 362 OD1 ASN A 26 -12.251 3.971 0.289 1.00 1.00 O ATOM 363 ND2 ASN A 26 -13.457 2.205 -0.394 1.00 1.00 N ATOM 0 H ASN A 26 -11.220 1.397 0.424 1.00 1.00 H new ATOM 0 HA ASN A 26 -10.997 2.561 2.864 1.00 1.00 H new ATOM 0 HB2 ASN A 26 -13.729 1.654 2.020 1.00 1.00 H new ATOM 0 HB3 ASN A 26 -13.212 3.213 2.630 1.00 1.00 H new ATOM 0 HD21 ASN A 26 -13.435 2.510 -1.367 1.00 1.00 H new ATOM 0 HD22 ASN A 26 -13.944 1.346 -0.140 1.00 1.00 H new ATOM 370 N ARG A 27 -11.521 1.063 4.760 1.00 1.00 N ATOM 371 CA ARG A 27 -11.731 0.177 5.899 1.00 1.00 C ATOM 372 C ARG A 27 -10.793 -1.020 5.818 1.00 1.00 C ATOM 373 O ARG A 27 -11.104 -2.105 6.310 1.00 1.00 O ATOM 374 CB ARG A 27 -13.187 -0.293 5.961 1.00 1.00 C ATOM 375 CG ARG A 27 -13.788 -0.215 7.355 1.00 1.00 C ATOM 376 CD ARG A 27 -14.224 -1.584 7.855 1.00 1.00 C ATOM 377 NE ARG A 27 -15.265 -1.488 8.875 1.00 1.00 N ATOM 378 CZ ARG A 27 -15.729 -2.530 9.562 1.00 1.00 C ATOM 379 NH1 ARG A 27 -15.247 -3.747 9.340 1.00 1.00 N ATOM 380 NH2 ARG A 27 -16.677 -2.355 10.472 1.00 1.00 N ATOM 0 H ARG A 27 -11.037 1.931 4.989 1.00 1.00 H new ATOM 0 HA ARG A 27 -11.512 0.734 6.810 1.00 1.00 H new ATOM 0 HB2 ARG A 27 -13.786 0.313 5.281 1.00 1.00 H new ATOM 0 HB3 ARG A 27 -13.244 -1.322 5.606 1.00 1.00 H new ATOM 0 HG2 ARG A 27 -13.057 0.208 8.044 1.00 1.00 H new ATOM 0 HG3 ARG A 27 -14.645 0.459 7.345 1.00 1.00 H new ATOM 0 HD2 ARG A 27 -14.591 -2.176 7.017 1.00 1.00 H new ATOM 0 HD3 ARG A 27 -13.363 -2.112 8.265 1.00 1.00 H new ATOM 0 HE ARG A 27 -15.660 -0.569 9.073 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -14.518 -3.887 8.641 1.00 1.00 H new ATOM 0 HH12 ARG A 27 -15.606 -4.542 9.869 1.00 1.00 H new ATOM 0 HH21 ARG A 27 -17.051 -1.422 10.646 1.00 1.00 H new ATOM 0 HH22 ARG A 27 -17.032 -3.153 10.998 1.00 1.00 H new ATOM 394 N LYS A 28 -9.641 -0.808 5.190 1.00 1.00 N ATOM 395 CA LYS A 28 -8.641 -1.865 5.035 1.00 1.00 C ATOM 396 C LYS A 28 -7.493 -1.408 4.139 1.00 1.00 C ATOM 397 O LYS A 28 -7.554 -1.535 2.917 1.00 1.00 O ATOM 398 CB LYS A 28 -9.283 -3.131 4.457 1.00 1.00 C ATOM 399 CG LYS A 28 -9.542 -4.209 5.496 1.00 1.00 C ATOM 400 CD LYS A 28 -8.442 -5.258 5.496 1.00 1.00 C ATOM 401 CE LYS A 28 -8.790 -6.430 6.400 1.00 1.00 C ATOM 402 NZ LYS A 28 -9.095 -5.989 7.789 1.00 1.00 N ATOM 0 H LYS A 28 -9.374 0.086 4.779 1.00 1.00 H new ATOM 0 HA LYS A 28 -8.238 -2.090 6.022 1.00 1.00 H new ATOM 0 HB2 LYS A 28 -10.226 -2.865 3.979 1.00 1.00 H new ATOM 0 HB3 LYS A 28 -8.634 -3.535 3.680 1.00 1.00 H new ATOM 0 HG2 LYS A 28 -9.612 -3.754 6.484 1.00 1.00 H new ATOM 0 HG3 LYS A 28 -10.501 -4.686 5.296 1.00 1.00 H new ATOM 0 HD2 LYS A 28 -8.280 -5.617 4.480 1.00 1.00 H new ATOM 0 HD3 LYS A 28 -7.507 -4.806 5.828 1.00 1.00 H new ATOM 0 HE2 LYS A 28 -9.649 -6.961 5.991 1.00 1.00 H new ATOM 0 HE3 LYS A 28 -7.958 -7.135 6.417 1.00 1.00 H new ATOM 0 HZ1 LYS A 28 -9.144 -6.819 8.414 1.00 1.00 H new ATOM 0 HZ2 LYS A 28 -8.347 -5.348 8.122 1.00 1.00 H new ATOM 0 HZ3 LYS A 28 -10.008 -5.491 7.803 1.00 1.00 H new ATOM 416 N CYS A 29 -6.446 -0.881 4.762 1.00 1.00 N ATOM 417 CA CYS A 29 -5.276 -0.406 4.039 1.00 1.00 C ATOM 418 C CYS A 29 -4.392 -1.563 3.602 1.00 1.00 C ATOM 419 O CYS A 29 -4.501 -2.671 4.127 1.00 1.00 O ATOM 420 CB CYS A 29 -4.473 0.541 4.911 1.00 1.00 C ATOM 421 SG CYS A 29 -3.420 1.720 4.006 1.00 1.00 S ATOM 0 H CYS A 29 -6.385 -0.772 5.774 1.00 1.00 H new ATOM 0 HA CYS A 29 -5.624 0.120 3.150 1.00 1.00 H new ATOM 0 HB2 CYS A 29 -5.163 1.103 5.541 1.00 1.00 H new ATOM 0 HB3 CYS A 29 -3.842 -0.049 5.576 1.00 1.00 H new ATOM 426 N LYS A 30 -3.504 -1.291 2.649 1.00 1.00 N ATOM 427 CA LYS A 30 -2.579 -2.302 2.142 1.00 1.00 C ATOM 428 C LYS A 30 -1.953 -1.875 0.820 1.00 1.00 C ATOM 429 O LYS A 30 -2.482 -2.170 -0.248 1.00 1.00 O ATOM 430 CB LYS A 30 -3.274 -3.659 1.967 1.00 1.00 C ATOM 431 CG LYS A 30 -4.669 -3.564 1.367 1.00 1.00 C ATOM 432 CD LYS A 30 -5.669 -4.407 2.142 1.00 1.00 C ATOM 433 CE LYS A 30 -5.839 -5.782 1.517 1.00 1.00 C ATOM 434 NZ LYS A 30 -6.685 -5.736 0.292 1.00 1.00 N ATOM 0 H LYS A 30 -3.405 -0.375 2.211 1.00 1.00 H new ATOM 0 HA LYS A 30 -1.788 -2.405 2.885 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -2.657 -4.293 1.330 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -3.339 -4.151 2.938 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -4.994 -2.524 1.364 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -4.642 -3.893 0.328 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -5.334 -4.514 3.174 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -6.632 -3.897 2.170 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -4.860 -6.190 1.267 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -6.290 -6.458 2.244 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -7.616 -6.151 0.497 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -6.806 -4.748 -0.010 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -6.225 -6.276 -0.468 1.00 1.00 H new ATOM 448 N CYS A 31 -0.816 -1.191 0.910 1.00 1.00 N ATOM 449 CA CYS A 31 -0.075 -0.723 -0.273 1.00 1.00 C ATOM 450 C CYS A 31 -0.058 -1.751 -1.384 1.00 1.00 C ATOM 451 O CYS A 31 -0.559 -2.863 -1.256 1.00 1.00 O ATOM 452 CB CYS A 31 1.365 -0.340 0.092 1.00 1.00 C ATOM 453 SG CYS A 31 2.077 -1.237 1.515 1.00 1.00 S ATOM 0 H CYS A 31 -0.378 -0.943 1.797 1.00 1.00 H new ATOM 0 HA CYS A 31 -0.602 0.159 -0.636 1.00 1.00 H new ATOM 0 HB2 CYS A 31 2.000 -0.510 -0.778 1.00 1.00 H new ATOM 0 HB3 CYS A 31 1.396 0.728 0.305 1.00 1.00 H new ATOM 458 N ASN A 32 0.490 -1.324 -2.493 1.00 1.00 N ATOM 459 CA ASN A 32 0.584 -2.142 -3.686 1.00 1.00 C ATOM 460 C ASN A 32 1.800 -3.052 -3.642 1.00 1.00 C ATOM 461 O ASN A 32 2.588 -3.020 -2.697 1.00 1.00 O ATOM 462 CB ASN A 32 0.670 -1.234 -4.895 1.00 1.00 C ATOM 463 CG ASN A 32 0.124 -1.872 -6.158 1.00 1.00 C ATOM 464 OD1 ASN A 32 0.862 -2.496 -6.921 1.00 1.00 O ATOM 465 ND2 ASN A 32 -1.175 -1.717 -6.385 1.00 1.00 N ATOM 0 H ASN A 32 0.889 -0.391 -2.599 1.00 1.00 H new ATOM 0 HA ASN A 32 -0.302 -2.774 -3.746 1.00 1.00 H new ATOM 0 HB2 ASN A 32 0.120 -0.315 -4.692 1.00 1.00 H new ATOM 0 HB3 ASN A 32 1.710 -0.953 -5.058 1.00 1.00 H new ATOM 0 HD21 ASN A 32 -1.599 -2.123 -7.219 1.00 1.00 H new ATOM 0 HD22 ASN A 32 -1.749 -1.192 -5.725 1.00 1.00 H new ATOM 472 N ARG A 33 1.948 -3.853 -4.686 1.00 1.00 N ATOM 473 CA ARG A 33 3.072 -4.772 -4.800 1.00 1.00 C ATOM 474 C ARG A 33 4.004 -4.323 -5.914 1.00 1.00 C ATOM 475 O ARG A 33 3.854 -4.723 -7.068 1.00 1.00 O ATOM 476 CB ARG A 33 2.579 -6.196 -5.063 1.00 1.00 C ATOM 477 CG ARG A 33 3.516 -7.271 -4.538 1.00 1.00 C ATOM 478 CD ARG A 33 3.384 -7.439 -3.033 1.00 1.00 C ATOM 479 NE ARG A 33 3.509 -8.835 -2.623 1.00 1.00 N ATOM 480 CZ ARG A 33 2.587 -9.764 -2.866 1.00 1.00 C ATOM 481 NH1 ARG A 33 1.472 -9.450 -3.514 1.00 1.00 N ATOM 482 NH2 ARG A 33 2.780 -11.011 -2.459 1.00 1.00 N ATOM 0 H ARG A 33 1.299 -3.885 -5.472 1.00 1.00 H new ATOM 0 HA ARG A 33 3.620 -4.767 -3.858 1.00 1.00 H new ATOM 0 HB2 ARG A 33 1.599 -6.323 -4.602 1.00 1.00 H new ATOM 0 HB3 ARG A 33 2.447 -6.333 -6.136 1.00 1.00 H new ATOM 0 HG2 ARG A 33 3.298 -8.218 -5.031 1.00 1.00 H new ATOM 0 HG3 ARG A 33 4.545 -7.012 -4.787 1.00 1.00 H new ATOM 0 HD2 ARG A 33 4.150 -6.845 -2.534 1.00 1.00 H new ATOM 0 HD3 ARG A 33 2.418 -7.051 -2.709 1.00 1.00 H new ATOM 0 HE ARG A 33 4.352 -9.115 -2.121 1.00 1.00 H new ATOM 0 HH11 ARG A 33 1.318 -8.492 -3.829 1.00 1.00 H new ATOM 0 HH12 ARG A 33 0.769 -10.167 -3.697 1.00 1.00 H new ATOM 0 HH21 ARG A 33 3.635 -11.258 -1.960 1.00 1.00 H new ATOM 0 HH22 ARG A 33 2.074 -11.723 -2.645 1.00 1.00 H new ATOM 496 N CYS A 34 4.957 -3.474 -5.557 1.00 1.00 N ATOM 497 CA CYS A 34 5.912 -2.944 -6.514 1.00 1.00 C ATOM 498 C CYS A 34 7.122 -3.862 -6.659 1.00 1.00 C ATOM 499 O CYS A 34 7.725 -4.212 -5.623 1.00 1.00 O ATOM 500 CB CYS A 34 6.350 -1.557 -6.080 1.00 1.00 C ATOM 501 SG CYS A 34 6.300 -0.306 -7.404 1.00 1.00 S ATOM 502 OXT CYS A 34 7.455 -4.224 -7.807 1.00 1.00 O ATOM 0 H CYS A 34 5.088 -3.137 -4.603 1.00 1.00 H new ATOM 0 HA CYS A 34 5.426 -2.883 -7.488 1.00 1.00 H new ATOM 0 HB2 CYS A 34 5.712 -1.227 -5.260 1.00 1.00 H new ATOM 0 HB3 CYS A 34 7.366 -1.615 -5.689 1.00 1.00 H new TER 507 CYS A 34