USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 146 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 1 GLY N :NH3+ -124:sc= 0.117 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.117 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.505 3.339 -12.014 1.00 15.33 N ATOM 2 CA GLY A 1 -3.718 3.073 -11.223 1.00 34.51 C ATOM 3 C GLY A 1 -4.223 4.349 -10.569 1.00 32.41 C ATOM 4 O GLY A 1 -3.622 5.407 -10.737 1.00 2.14 O ATOM 0 H1 GLY A 1 -2.654 3.025 -12.994 1.00 15.33 H new ATOM 0 H2 GLY A 1 -2.301 4.359 -12.004 1.00 15.33 H new ATOM 0 H3 GLY A 1 -1.702 2.821 -11.603 1.00 15.33 H new ATOM 0 HA2 GLY A 1 -4.493 2.656 -11.866 1.00 34.51 H new ATOM 0 HA3 GLY A 1 -3.503 2.327 -10.458 1.00 34.51 H new ATOM 8 N SER A 2 -5.340 4.269 -9.843 1.00 53.42 N ATOM 9 CA SER A 2 -5.931 5.412 -9.151 1.00 54.30 C ATOM 10 C SER A 2 -5.036 5.924 -8.013 1.00 52.11 C ATOM 11 O SER A 2 -5.016 7.114 -7.688 1.00 51.40 O ATOM 12 CB SER A 2 -7.290 4.979 -8.586 1.00 40.22 C ATOM 13 OG SER A 2 -7.185 3.847 -7.733 1.00 4.41 O ATOM 0 H SER A 2 -5.862 3.402 -9.719 1.00 53.42 H new ATOM 0 HA SER A 2 -6.045 6.230 -9.862 1.00 54.30 H new ATOM 0 HB2 SER A 2 -7.731 5.808 -8.033 1.00 40.22 H new ATOM 0 HB3 SER A 2 -7.966 4.749 -9.409 1.00 40.22 H new ATOM 0 HG SER A 2 -8.074 3.608 -7.395 1.00 4.41 H new ATOM 19 N GLY A 3 -4.265 5.023 -7.407 1.00 34.04 N ATOM 20 CA GLY A 3 -3.370 5.302 -6.306 1.00 14.32 C ATOM 21 C GLY A 3 -3.427 4.101 -5.400 1.00 22.41 C ATOM 22 O GLY A 3 -2.582 3.210 -5.535 1.00 4.11 O ATOM 0 H GLY A 3 -4.253 4.042 -7.687 1.00 34.04 H new ATOM 0 HA2 GLY A 3 -2.354 5.471 -6.664 1.00 14.32 H new ATOM 0 HA3 GLY A 3 -3.675 6.204 -5.776 1.00 14.32 H new ATOM 26 N CYS A 4 -4.419 4.044 -4.505 1.00 53.54 N ATOM 27 CA CYS A 4 -4.601 2.948 -3.586 1.00 13.15 C ATOM 28 C CYS A 4 -6.004 2.847 -3.015 1.00 72.32 C ATOM 29 O CYS A 4 -6.717 3.834 -2.869 1.00 44.24 O ATOM 30 CB CYS A 4 -3.632 3.123 -2.422 1.00 72.20 C ATOM 31 SG CYS A 4 -2.003 2.419 -2.711 1.00 71.45 S ATOM 0 H CYS A 4 -5.122 4.777 -4.408 1.00 53.54 H new ATOM 0 HA CYS A 4 -4.418 2.035 -4.153 1.00 13.15 H new ATOM 0 HB2 CYS A 4 -3.524 4.187 -2.210 1.00 72.20 H new ATOM 0 HB3 CYS A 4 -4.062 2.663 -1.533 1.00 72.20 H new ATOM 36 N ASP A 5 -6.307 1.625 -2.582 1.00 43.33 N ATOM 37 CA ASP A 5 -7.538 1.169 -1.961 1.00 51.22 C ATOM 38 C ASP A 5 -7.103 0.051 -1.006 1.00 61.04 C ATOM 39 O ASP A 5 -5.960 -0.427 -1.096 1.00 61.31 O ATOM 40 CB ASP A 5 -8.501 0.588 -3.010 1.00 35.24 C ATOM 41 CG ASP A 5 -8.651 1.452 -4.258 1.00 2.50 C ATOM 42 OD1 ASP A 5 -9.329 2.501 -4.200 1.00 21.50 O ATOM 43 OD2 ASP A 5 -8.029 1.103 -5.287 1.00 13.42 O ATOM 0 H ASP A 5 -5.633 0.864 -2.667 1.00 43.33 H new ATOM 0 HA ASP A 5 -8.058 1.985 -1.460 1.00 51.22 H new ATOM 0 HB2 ASP A 5 -8.148 -0.400 -3.305 1.00 35.24 H new ATOM 0 HB3 ASP A 5 -9.482 0.453 -2.553 1.00 35.24 H new ATOM 48 N ASP A 6 -7.996 -0.428 -0.142 1.00 13.30 N ATOM 49 CA ASP A 6 -7.679 -1.501 0.815 1.00 71.40 C ATOM 50 C ASP A 6 -7.689 -2.887 0.160 1.00 4.21 C ATOM 51 O ASP A 6 -7.265 -3.887 0.741 1.00 64.14 O ATOM 52 CB ASP A 6 -8.656 -1.468 1.997 1.00 34.11 C ATOM 53 CG ASP A 6 -8.164 -2.291 3.192 1.00 74.40 C ATOM 54 OD1 ASP A 6 -7.005 -2.130 3.627 1.00 61.01 O ATOM 55 OD2 ASP A 6 -8.945 -3.106 3.732 1.00 10.34 O ATOM 0 H ASP A 6 -8.956 -0.089 -0.081 1.00 13.30 H new ATOM 0 HA ASP A 6 -6.667 -1.320 1.176 1.00 71.40 H new ATOM 0 HB2 ASP A 6 -8.807 -0.435 2.310 1.00 34.11 H new ATOM 0 HB3 ASP A 6 -9.625 -1.848 1.673 1.00 34.11 H new ATOM 60 N LYS A 7 -8.172 -2.962 -1.078 1.00 14.51 N ATOM 61 CA LYS A 7 -8.283 -4.187 -1.868 1.00 43.55 C ATOM 62 C LYS A 7 -6.956 -4.541 -2.505 1.00 23.20 C ATOM 63 O LYS A 7 -6.674 -5.709 -2.740 1.00 43.02 O ATOM 64 CB LYS A 7 -9.425 -4.104 -2.899 1.00 44.51 C ATOM 65 CG LYS A 7 -9.055 -3.385 -4.210 1.00 40.23 C ATOM 66 CD LYS A 7 -10.205 -3.219 -5.213 1.00 54.33 C ATOM 67 CE LYS A 7 -11.081 -4.458 -5.442 1.00 41.34 C ATOM 68 NZ LYS A 7 -10.370 -5.637 -5.991 1.00 72.33 N ATOM 0 H LYS A 7 -8.510 -2.140 -1.578 1.00 14.51 H new ATOM 0 HA LYS A 7 -8.544 -4.999 -1.190 1.00 43.55 H new ATOM 0 HB2 LYS A 7 -9.757 -5.115 -3.136 1.00 44.51 H new ATOM 0 HB3 LYS A 7 -10.271 -3.589 -2.444 1.00 44.51 H new ATOM 0 HG2 LYS A 7 -8.662 -2.398 -3.966 1.00 40.23 H new ATOM 0 HG3 LYS A 7 -8.250 -3.938 -4.694 1.00 40.23 H new ATOM 0 HD2 LYS A 7 -10.844 -2.405 -4.872 1.00 54.33 H new ATOM 0 HD3 LYS A 7 -9.784 -2.914 -6.171 1.00 54.33 H new ATOM 0 HE2 LYS A 7 -11.541 -4.739 -4.495 1.00 41.34 H new ATOM 0 HE3 LYS A 7 -11.890 -4.191 -6.122 1.00 41.34 H new ATOM 0 HZ1 LYS A 7 -11.041 -6.422 -6.111 1.00 72.33 H new ATOM 0 HZ2 LYS A 7 -9.954 -5.393 -6.912 1.00 72.33 H new ATOM 0 HZ3 LYS A 7 -9.616 -5.924 -5.335 1.00 72.33 H new ATOM 82 N CYS A 8 -6.118 -3.537 -2.774 1.00 31.52 N ATOM 83 CA CYS A 8 -4.808 -3.763 -3.365 1.00 32.45 C ATOM 84 C CYS A 8 -3.833 -4.332 -2.324 1.00 3.10 C ATOM 85 O CYS A 8 -2.640 -4.485 -2.600 1.00 5.51 O ATOM 86 CB CYS A 8 -4.260 -2.438 -3.888 1.00 14.25 C ATOM 87 SG CYS A 8 -3.496 -1.368 -2.632 1.00 33.23 S ATOM 0 H CYS A 8 -6.330 -2.557 -2.589 1.00 31.52 H new ATOM 0 HA CYS A 8 -4.911 -4.480 -4.179 1.00 32.45 H new ATOM 0 HB2 CYS A 8 -3.521 -2.648 -4.661 1.00 14.25 H new ATOM 0 HB3 CYS A 8 -5.073 -1.889 -4.364 1.00 14.25 H new ATOM 92 N GLY A 9 -4.300 -4.528 -1.091 1.00 2.21 N ATOM 93 CA GLY A 9 -3.512 -5.017 0.009 1.00 15.41 C ATOM 94 C GLY A 9 -2.762 -3.855 0.632 1.00 25.01 C ATOM 95 O GLY A 9 -1.535 -3.894 0.737 1.00 62.10 O ATOM 0 H GLY A 9 -5.270 -4.341 -0.836 1.00 2.21 H new ATOM 0 HA2 GLY A 9 -4.154 -5.492 0.751 1.00 15.41 H new ATOM 0 HA3 GLY A 9 -2.810 -5.776 -0.338 1.00 15.41 H new ATOM 99 N CYS A 10 -3.440 -2.730 0.889 1.00 44.20 N ATOM 100 CA CYS A 10 -2.779 -1.610 1.544 1.00 13.01 C ATOM 101 C CYS A 10 -3.662 -1.125 2.659 1.00 41.42 C ATOM 102 O CYS A 10 -4.814 -0.834 2.389 1.00 31.54 O ATOM 103 CB CYS A 10 -2.621 -0.379 0.668 1.00 41.43 C ATOM 104 SG CYS A 10 -1.046 -0.123 -0.140 1.00 64.04 S ATOM 0 H CYS A 10 -4.422 -2.578 0.658 1.00 44.20 H new ATOM 0 HA CYS A 10 -1.801 -1.990 1.841 1.00 13.01 H new ATOM 0 HB2 CYS A 10 -3.390 -0.417 -0.103 1.00 41.43 H new ATOM 0 HB3 CYS A 10 -2.828 0.497 1.282 1.00 41.43 H new ATOM 109 N ALA A 11 -3.092 -0.929 3.838 1.00 23.32 N ATOM 110 CA ALA A 11 -3.844 -0.418 4.955 1.00 35.24 C ATOM 111 C ALA A 11 -4.240 1.000 4.540 1.00 64.40 C ATOM 112 O ALA A 11 -3.412 1.743 3.979 1.00 43.50 O ATOM 113 CB ALA A 11 -3.000 -0.445 6.232 1.00 53.52 C ATOM 0 H ALA A 11 -2.110 -1.119 4.038 1.00 23.32 H new ATOM 0 HA ALA A 11 -4.725 -1.018 5.185 1.00 35.24 H new ATOM 0 HB1 ALA A 11 -3.586 -0.055 7.064 1.00 53.52 H new ATOM 0 HB2 ALA A 11 -2.700 -1.470 6.448 1.00 53.52 H new ATOM 0 HB3 ALA A 11 -2.112 0.171 6.094 1.00 53.52 H new ATOM 119 N VAL A 12 -5.499 1.346 4.769 1.00 64.42 N ATOM 120 CA VAL A 12 -6.070 2.651 4.452 1.00 5.23 C ATOM 121 C VAL A 12 -6.465 3.351 5.758 1.00 52.50 C ATOM 122 O VAL A 12 -6.808 2.643 6.706 1.00 44.14 O ATOM 123 CB VAL A 12 -7.259 2.540 3.476 1.00 41.31 C ATOM 124 CG1 VAL A 12 -6.810 1.970 2.126 1.00 63.41 C ATOM 125 CG2 VAL A 12 -8.428 1.712 4.021 1.00 72.44 C ATOM 0 H VAL A 12 -6.173 0.708 5.193 1.00 64.42 H new ATOM 0 HA VAL A 12 -5.319 3.252 3.938 1.00 5.23 H new ATOM 0 HB VAL A 12 -7.624 3.559 3.346 1.00 41.31 H new ATOM 0 HG11 VAL A 12 -7.667 1.902 1.456 1.00 63.41 H new ATOM 0 HG12 VAL A 12 -6.057 2.625 1.687 1.00 63.41 H new ATOM 0 HG13 VAL A 12 -6.385 0.977 2.273 1.00 63.41 H new ATOM 0 HG21 VAL A 12 -9.227 1.678 3.280 1.00 72.44 H new ATOM 0 HG22 VAL A 12 -8.088 0.699 4.234 1.00 72.44 H new ATOM 0 HG23 VAL A 12 -8.802 2.169 4.937 1.00 72.44 H new ATOM 135 N PRO A 13 -6.446 4.693 5.853 1.00 44.23 N ATOM 136 CA PRO A 13 -6.055 5.646 4.817 1.00 10.14 C ATOM 137 C PRO A 13 -4.565 5.465 4.552 1.00 25.45 C ATOM 138 O PRO A 13 -3.776 5.328 5.493 1.00 43.00 O ATOM 139 CB PRO A 13 -6.399 7.035 5.355 1.00 72.20 C ATOM 140 CG PRO A 13 -6.502 6.852 6.866 1.00 23.32 C ATOM 141 CD PRO A 13 -6.833 5.381 7.070 1.00 65.13 C ATOM 0 HA PRO A 13 -6.573 5.499 3.869 1.00 10.14 H new ATOM 0 HB2 PRO A 13 -5.629 7.762 5.096 1.00 72.20 H new ATOM 0 HB3 PRO A 13 -7.336 7.401 4.936 1.00 72.20 H new ATOM 0 HG2 PRO A 13 -5.567 7.117 7.359 1.00 23.32 H new ATOM 0 HG3 PRO A 13 -7.277 7.492 7.288 1.00 23.32 H new ATOM 0 HD2 PRO A 13 -6.296 4.979 7.929 1.00 65.13 H new ATOM 0 HD3 PRO A 13 -7.896 5.248 7.268 1.00 65.13 H new ATOM 149 N CYS A 14 -4.180 5.355 3.279 1.00 52.33 N ATOM 150 CA CYS A 14 -2.789 5.142 2.926 1.00 34.32 C ATOM 151 C CYS A 14 -1.910 6.278 3.452 1.00 61.10 C ATOM 152 O CYS A 14 -2.279 7.440 3.319 1.00 52.14 O ATOM 153 CB CYS A 14 -2.616 4.944 1.416 1.00 41.24 C ATOM 154 SG CYS A 14 -2.767 3.219 0.898 1.00 4.45 S ATOM 0 H CYS A 14 -4.815 5.411 2.483 1.00 52.33 H new ATOM 0 HA CYS A 14 -2.460 4.221 3.408 1.00 34.32 H new ATOM 0 HB2 CYS A 14 -3.362 5.540 0.891 1.00 41.24 H new ATOM 0 HB3 CYS A 14 -1.638 5.321 1.117 1.00 41.24 H new ATOM 159 N PRO A 15 -0.718 5.964 3.985 1.00 73.53 N ATOM 160 CA PRO A 15 0.195 6.967 4.516 1.00 53.30 C ATOM 161 C PRO A 15 0.917 7.751 3.415 1.00 43.24 C ATOM 162 O PRO A 15 1.565 8.750 3.711 1.00 22.33 O ATOM 163 CB PRO A 15 1.196 6.173 5.347 1.00 14.34 C ATOM 164 CG PRO A 15 1.282 4.850 4.598 1.00 23.10 C ATOM 165 CD PRO A 15 -0.169 4.630 4.188 1.00 5.34 C ATOM 0 HA PRO A 15 -0.344 7.718 5.094 1.00 53.30 H new ATOM 0 HB2 PRO A 15 2.164 6.672 5.400 1.00 14.34 H new ATOM 0 HB3 PRO A 15 0.852 6.036 6.372 1.00 14.34 H new ATOM 0 HG2 PRO A 15 1.946 4.911 3.736 1.00 23.10 H new ATOM 0 HG3 PRO A 15 1.655 4.045 5.231 1.00 23.10 H new ATOM 0 HD2 PRO A 15 -0.234 4.035 3.277 1.00 5.34 H new ATOM 0 HD3 PRO A 15 -0.719 4.092 4.960 1.00 5.34 H new ATOM 173 N GLY A 16 0.808 7.301 2.162 1.00 32.35 N ATOM 174 CA GLY A 16 1.414 7.898 0.992 1.00 72.31 C ATOM 175 C GLY A 16 2.592 7.023 0.627 1.00 63.51 C ATOM 176 O GLY A 16 2.398 5.953 0.034 1.00 75.21 O ATOM 0 H GLY A 16 0.265 6.468 1.936 1.00 32.35 H new ATOM 0 HA2 GLY A 16 0.701 7.951 0.170 1.00 72.31 H new ATOM 0 HA3 GLY A 16 1.738 8.918 1.200 1.00 72.31 H new ATOM 180 N GLY A 17 3.786 7.448 1.033 1.00 71.45 N ATOM 181 CA GLY A 17 5.032 6.750 0.790 1.00 63.53 C ATOM 182 C GLY A 17 5.430 5.974 2.028 1.00 13.24 C ATOM 183 O GLY A 17 5.159 4.776 2.105 1.00 11.21 O ATOM 0 H GLY A 17 3.910 8.315 1.556 1.00 71.45 H new ATOM 0 HA2 GLY A 17 4.922 6.072 -0.056 1.00 63.53 H new ATOM 0 HA3 GLY A 17 5.814 7.462 0.528 1.00 63.53 H new ATOM 187 N THR A 18 6.029 6.649 3.002 1.00 30.21 N ATOM 188 CA THR A 18 6.500 6.103 4.268 1.00 12.05 C ATOM 189 C THR A 18 5.415 5.231 4.915 1.00 24.45 C ATOM 190 O THR A 18 4.302 5.702 5.138 1.00 31.14 O ATOM 191 CB THR A 18 6.920 7.278 5.177 1.00 31.32 C ATOM 192 OG1 THR A 18 7.473 8.337 4.404 1.00 10.54 O ATOM 193 CG2 THR A 18 7.945 6.814 6.213 1.00 12.13 C ATOM 0 H THR A 18 6.209 7.650 2.924 1.00 30.21 H new ATOM 0 HA THR A 18 7.363 5.457 4.107 1.00 12.05 H new ATOM 0 HB THR A 18 6.030 7.640 5.691 1.00 31.32 H new ATOM 0 HG1 THR A 18 7.732 9.074 4.996 1.00 10.54 H new ATOM 0 HG21 THR A 18 8.230 7.655 6.845 1.00 12.13 H new ATOM 0 HG22 THR A 18 7.509 6.028 6.830 1.00 12.13 H new ATOM 0 HG23 THR A 18 8.828 6.428 5.704 1.00 12.13 H new ATOM 201 N GLY A 19 5.679 3.943 5.141 1.00 33.43 N ATOM 202 CA GLY A 19 4.731 3.020 5.761 1.00 73.24 C ATOM 203 C GLY A 19 3.829 2.268 4.777 1.00 5.10 C ATOM 204 O GLY A 19 3.188 1.281 5.156 1.00 62.10 O ATOM 0 H GLY A 19 6.568 3.508 4.895 1.00 33.43 H new ATOM 0 HA2 GLY A 19 5.288 2.292 6.351 1.00 73.24 H new ATOM 0 HA3 GLY A 19 4.102 3.579 6.454 1.00 73.24 H new ATOM 208 N CYS A 20 3.731 2.696 3.513 1.00 44.52 N ATOM 209 CA CYS A 20 2.923 2.025 2.497 1.00 33.34 C ATOM 210 C CYS A 20 3.514 0.617 2.197 1.00 63.24 C ATOM 211 O CYS A 20 4.550 0.247 2.749 1.00 3.23 O ATOM 212 CB CYS A 20 2.794 2.963 1.291 1.00 3.53 C ATOM 213 SG CYS A 20 1.493 2.572 0.104 1.00 11.14 S ATOM 0 H CYS A 20 4.215 3.524 3.167 1.00 44.52 H new ATOM 0 HA CYS A 20 1.907 1.826 2.837 1.00 33.34 H new ATOM 0 HB2 CYS A 20 2.625 3.974 1.662 1.00 3.53 H new ATOM 0 HB3 CYS A 20 3.747 2.972 0.762 1.00 3.53 H new ATOM 218 N ARG A 21 2.900 -0.186 1.304 1.00 54.51 N ATOM 219 CA ARG A 21 3.373 -1.560 0.989 1.00 65.33 C ATOM 220 C ARG A 21 3.599 -1.889 -0.497 1.00 54.24 C ATOM 221 O ARG A 21 3.791 -3.051 -0.840 1.00 41.15 O ATOM 222 CB ARG A 21 2.389 -2.602 1.578 1.00 30.10 C ATOM 223 CG ARG A 21 1.842 -2.303 2.981 1.00 3.14 C ATOM 224 CD ARG A 21 2.884 -2.395 4.104 1.00 54.42 C ATOM 225 NE ARG A 21 3.157 -3.789 4.495 1.00 51.23 N ATOM 226 CZ ARG A 21 2.827 -4.382 5.649 1.00 70.51 C ATOM 227 NH1 ARG A 21 2.037 -3.778 6.536 1.00 71.24 N ATOM 228 NH2 ARG A 21 3.299 -5.592 5.910 1.00 41.12 N ATOM 0 H ARG A 21 2.069 0.092 0.782 1.00 54.51 H new ATOM 0 HA ARG A 21 4.361 -1.606 1.447 1.00 65.33 H new ATOM 0 HB2 ARG A 21 1.545 -2.700 0.895 1.00 30.10 H new ATOM 0 HB3 ARG A 21 2.891 -3.569 1.605 1.00 30.10 H new ATOM 0 HG2 ARG A 21 1.411 -1.302 2.983 1.00 3.14 H new ATOM 0 HG3 ARG A 21 1.031 -2.999 3.197 1.00 3.14 H new ATOM 0 HD2 ARG A 21 3.811 -1.923 3.778 1.00 54.42 H new ATOM 0 HD3 ARG A 21 2.531 -1.838 4.972 1.00 54.42 H new ATOM 0 HE ARG A 21 3.651 -4.364 3.813 1.00 51.23 H new ATOM 0 HH11 ARG A 21 1.671 -2.846 6.342 1.00 71.24 H new ATOM 0 HH12 ARG A 21 1.798 -4.248 7.409 1.00 71.24 H new ATOM 0 HH21 ARG A 21 3.905 -6.059 5.236 1.00 41.12 H new ATOM 0 HH22 ARG A 21 3.056 -6.056 6.785 1.00 41.12 H new ATOM 242 N CYS A 22 3.487 -0.912 -1.399 1.00 73.35 N ATOM 243 CA CYS A 22 3.646 -1.133 -2.855 1.00 10.12 C ATOM 244 C CYS A 22 4.994 -0.766 -3.461 1.00 10.23 C ATOM 245 O CYS A 22 5.201 -0.929 -4.660 1.00 13.10 O ATOM 246 CB CYS A 22 2.583 -0.336 -3.580 1.00 1.52 C ATOM 247 SG CYS A 22 0.944 -0.924 -3.161 1.00 31.12 S ATOM 0 H CYS A 22 3.284 0.056 -1.151 1.00 73.35 H new ATOM 0 HA CYS A 22 3.557 -2.212 -2.980 1.00 10.12 H new ATOM 0 HB2 CYS A 22 2.673 0.719 -3.319 1.00 1.52 H new ATOM 0 HB3 CYS A 22 2.737 -0.412 -4.656 1.00 1.52 H new ATOM 252 N THR A 23 5.876 -0.196 -2.670 1.00 43.11 N ATOM 253 CA THR A 23 7.216 0.209 -3.044 1.00 12.34 C ATOM 254 C THR A 23 8.065 -0.422 -1.936 1.00 1.35 C ATOM 255 O THR A 23 8.702 0.248 -1.125 1.00 40.34 O ATOM 256 CB THR A 23 7.233 1.742 -3.258 1.00 1.24 C ATOM 257 OG1 THR A 23 8.500 2.208 -3.658 1.00 61.32 O ATOM 258 CG2 THR A 23 6.749 2.593 -2.079 1.00 53.35 C ATOM 0 H THR A 23 5.667 0.010 -1.693 1.00 43.11 H new ATOM 0 HA THR A 23 7.623 -0.129 -3.997 1.00 12.34 H new ATOM 0 HB THR A 23 6.501 1.875 -4.055 1.00 1.24 H new ATOM 0 HG1 THR A 23 8.467 3.179 -3.784 1.00 61.32 H new ATOM 0 HG21 THR A 23 6.806 3.649 -2.345 1.00 53.35 H new ATOM 0 HG22 THR A 23 5.717 2.333 -1.842 1.00 53.35 H new ATOM 0 HG23 THR A 23 7.379 2.403 -1.210 1.00 53.35 H new ATOM 266 N SER A 24 7.904 -1.741 -1.786 1.00 51.52 N ATOM 267 CA SER A 24 8.555 -2.593 -0.815 1.00 54.22 C ATOM 268 C SER A 24 8.222 -4.022 -1.240 1.00 43.13 C ATOM 269 O SER A 24 7.121 -4.512 -0.964 1.00 65.34 O ATOM 270 CB SER A 24 8.047 -2.268 0.595 1.00 73.51 C ATOM 271 OG SER A 24 8.773 -2.932 1.610 1.00 35.13 O ATOM 0 H SER A 24 7.269 -2.267 -2.387 1.00 51.52 H new ATOM 0 HA SER A 24 9.635 -2.448 -0.783 1.00 54.22 H new ATOM 0 HB2 SER A 24 8.107 -1.192 0.758 1.00 73.51 H new ATOM 0 HB3 SER A 24 6.995 -2.544 0.669 1.00 73.51 H new ATOM 0 HG SER A 24 8.408 -2.688 2.486 1.00 35.13 H new ATOM 277 N ALA A 25 9.115 -4.639 -2.004 1.00 24.11 N ATOM 278 CA ALA A 25 8.990 -5.993 -2.499 1.00 11.32 C ATOM 279 C ALA A 25 10.396 -6.567 -2.601 1.00 33.33 C ATOM 280 O ALA A 25 11.292 -5.925 -3.162 1.00 40.03 O ATOM 281 CB ALA A 25 8.283 -6.001 -3.858 1.00 12.24 C ATOM 0 H ALA A 25 9.978 -4.187 -2.304 1.00 24.11 H new ATOM 0 HA ALA A 25 8.386 -6.602 -1.826 1.00 11.32 H new ATOM 0 HB1 ALA A 25 8.197 -7.026 -4.217 1.00 12.24 H new ATOM 0 HB2 ALA A 25 7.288 -5.568 -3.753 1.00 12.24 H new ATOM 0 HB3 ALA A 25 8.861 -5.414 -4.572 1.00 12.24 H new ATOM 287 N ARG A 26 10.583 -7.752 -2.024 1.00 43.13 N ATOM 288 CA ARG A 26 11.848 -8.472 -2.033 1.00 64.35 C ATOM 289 C ARG A 26 12.211 -8.833 -3.468 1.00 61.34 C ATOM 290 O ARG A 26 11.300 -8.872 -4.327 1.00 22.33 O ATOM 291 CB ARG A 26 11.698 -9.712 -1.136 1.00 20.43 C ATOM 292 CG ARG A 26 12.969 -10.555 -0.983 1.00 2.40 C ATOM 293 CD ARG A 26 14.129 -9.773 -0.363 1.00 15.35 C ATOM 294 NE ARG A 26 15.284 -10.650 -0.128 1.00 11.24 N ATOM 295 CZ ARG A 26 16.291 -10.397 0.710 1.00 3.04 C ATOM 296 NH1 ARG A 26 16.330 -9.265 1.397 1.00 13.41 N ATOM 297 NH2 ARG A 26 17.270 -11.279 0.874 1.00 72.11 N ATOM 0 H ARG A 26 9.842 -8.246 -1.527 1.00 43.13 H new ATOM 0 HA ARG A 26 12.660 -7.860 -1.640 1.00 64.35 H new ATOM 0 HB2 ARG A 26 11.372 -9.390 -0.147 1.00 20.43 H new ATOM 0 HB3 ARG A 26 10.908 -10.343 -1.542 1.00 20.43 H new ATOM 0 HG2 ARG A 26 12.750 -11.424 -0.363 1.00 2.40 H new ATOM 0 HG3 ARG A 26 13.271 -10.929 -1.961 1.00 2.40 H new ATOM 0 HD2 ARG A 26 14.416 -8.955 -1.024 1.00 15.35 H new ATOM 0 HD3 ARG A 26 13.810 -9.325 0.578 1.00 15.35 H new ATOM 0 HE ARG A 26 15.319 -11.526 -0.649 1.00 11.24 H new ATOM 0 HH11 ARG A 26 15.585 -8.576 1.288 1.00 13.41 H new ATOM 0 HH12 ARG A 26 17.105 -9.082 2.035 1.00 13.41 H new ATOM 0 HH21 ARG A 26 17.256 -12.158 0.357 1.00 72.11 H new ATOM 0 HH22 ARG A 26 18.036 -11.077 1.517 1.00 72.11 H new TER 311 ARG A 26 HETATM 312 CD CD A 100 -0.933 2.285 -0.604 1.00 32.00 CD HETATM 313 CD CD A 120 -1.326 0.042 -2.768 1.00 21.55 CD