USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 168 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 38 CYS SG : rot -62:sc= -0.826 USER MOD Set 1.2: A 39 CYS SG : rot 122:sc= -3.8! USER MOD Set 1.3: A 41 CYS SG : rot 180:sc= -0.685 USER MOD Set 1.4: A 42 CYS SG : rot 12:sc= -0.396! USER MOD Set 1.5: A 46 CYS SG : rot 180:sc= -1.32 USER MOD Set 1.6: A 49 CYS SG : rot 180:sc= -1.96! USER MOD Set 1.7: A 53 CYS SG : rot 7:sc= 0.0825 USER MOD Set 1.8: A 55 CYS SG : rot 159:sc= 0.761 USER MOD Set 1.9: A 60 CYS SG : rot 141:sc= -0.813! USER MOD Set 1.10: A 64 CYS SG : rot 170:sc= -5.12 USER MOD Set 1.11: A 65 CYS SG : rot 61:sc= -5.38! USER MOD Set 1.12: A 66 GLN : amide:sc= -0.339 K(o=-20,f=-21) USER MOD Single : A 44 SER OG : rot 180:sc= 0.0243 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.169 USER MOD Single : A 48 LYS NZ :NH3+ 139:sc= -0.62 (180deg=-2.21!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 166:sc= 0.643 (180deg=0.516) USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 SER OG : rot -51:sc= 0.0466 USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 38 4.785 -4.600 -4.313 1.00 0.00 N ATOM 13 CA CYS A 38 6.091 -4.453 -3.691 1.00 0.00 C ATOM 14 C CYS A 38 7.013 -3.733 -4.677 1.00 0.00 C ATOM 15 O CYS A 38 7.788 -2.850 -4.318 1.00 0.00 O ATOM 16 CB CYS A 38 6.664 -5.801 -3.252 1.00 0.00 C ATOM 17 SG CYS A 38 8.272 -5.705 -2.382 1.00 0.00 S ATOM 0 HA CYS A 38 5.999 -3.860 -2.781 1.00 0.00 H new ATOM 0 HB2 CYS A 38 5.942 -6.291 -2.599 1.00 0.00 H new ATOM 0 HB3 CYS A 38 6.780 -6.434 -4.131 1.00 0.00 H new ATOM 0 HG CYS A 38 9.165 -5.192 -3.176 1.00 0.00 H new ATOM 22 N CYS A 39 6.909 -4.138 -5.945 1.00 0.00 N ATOM 23 CA CYS A 39 7.711 -3.558 -7.005 1.00 0.00 C ATOM 24 C CYS A 39 7.177 -4.012 -8.355 1.00 0.00 C ATOM 25 O CYS A 39 6.785 -5.172 -8.477 1.00 0.00 O ATOM 26 CB CYS A 39 9.168 -3.977 -6.828 1.00 0.00 C ATOM 27 SG CYS A 39 9.222 -5.753 -6.483 1.00 0.00 S ATOM 0 H CYS A 39 6.271 -4.870 -6.256 1.00 0.00 H new ATOM 0 HA CYS A 39 7.655 -2.470 -6.960 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.739 -3.749 -7.728 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.625 -3.419 -6.011 1.00 0.00 H new ATOM 0 HG CYS A 39 9.955 -6.347 -7.377 1.00 0.00 H new ATOM 32 N PRO A 40 7.169 -3.087 -9.352 1.00 0.00 N ATOM 33 CA PRO A 40 6.678 -3.420 -10.678 1.00 0.00 C ATOM 34 C PRO A 40 7.690 -4.280 -11.437 1.00 0.00 C ATOM 35 O PRO A 40 7.600 -4.422 -12.656 1.00 0.00 O ATOM 36 CB PRO A 40 6.415 -2.082 -11.348 1.00 0.00 C ATOM 37 CG PRO A 40 7.202 -1.055 -10.551 1.00 0.00 C ATOM 38 CD PRO A 40 7.625 -1.705 -9.243 1.00 0.00 C ATOM 0 HA PRO A 40 5.770 -4.022 -10.651 1.00 0.00 H new ATOM 0 HB2 PRO A 40 6.736 -2.097 -12.390 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.351 -1.846 -11.345 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.075 -0.724 -11.113 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.593 -0.172 -10.359 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.705 -1.654 -9.107 1.00 0.00 H new ATOM 0 HD3 PRO A 40 7.172 -1.205 -8.387 1.00 0.00 H new ATOM 46 N CYS A 41 8.632 -4.833 -10.686 1.00 0.00 N ATOM 47 CA CYS A 41 9.660 -5.674 -11.273 1.00 0.00 C ATOM 48 C CYS A 41 9.572 -7.060 -10.628 1.00 0.00 C ATOM 49 O CYS A 41 10.505 -7.855 -10.728 1.00 0.00 O ATOM 50 CB CYS A 41 11.052 -5.060 -11.116 1.00 0.00 C ATOM 51 SG CYS A 41 11.595 -4.820 -9.386 1.00 0.00 S ATOM 0 H CYS A 41 8.704 -4.714 -9.675 1.00 0.00 H new ATOM 0 HA CYS A 41 9.493 -5.761 -12.347 1.00 0.00 H new ATOM 0 HB2 CYS A 41 11.775 -5.699 -11.623 1.00 0.00 H new ATOM 0 HB3 CYS A 41 11.068 -4.096 -11.624 1.00 0.00 H new ATOM 0 HG CYS A 41 12.785 -4.297 -9.373 1.00 0.00 H new ATOM 56 N CYS A 42 8.442 -7.305 -9.981 1.00 0.00 N ATOM 57 CA CYS A 42 8.221 -8.580 -9.319 1.00 0.00 C ATOM 58 C CYS A 42 6.715 -8.766 -9.127 1.00 0.00 C ATOM 59 O CYS A 42 5.964 -7.792 -9.098 1.00 0.00 O ATOM 60 CB CYS A 42 8.981 -8.670 -7.995 1.00 0.00 C ATOM 61 SG CYS A 42 10.799 -8.811 -8.161 1.00 0.00 S ATOM 0 H CYS A 42 7.670 -6.643 -9.901 1.00 0.00 H new ATOM 0 HA CYS A 42 8.610 -9.387 -9.940 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.752 -7.786 -7.400 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.613 -9.532 -7.439 1.00 0.00 H new ATOM 0 HG CYS A 42 11.145 -8.547 -9.386 1.00 0.00 H new ATOM 66 N PRO A 43 6.307 -10.057 -8.996 1.00 0.00 N ATOM 67 CA PRO A 43 4.903 -10.383 -8.805 1.00 0.00 C ATOM 68 C PRO A 43 4.453 -10.059 -7.379 1.00 0.00 C ATOM 69 O PRO A 43 5.280 -9.778 -6.512 1.00 0.00 O ATOM 70 CB PRO A 43 4.794 -11.861 -9.142 1.00 0.00 C ATOM 71 CG PRO A 43 6.207 -12.413 -9.057 1.00 0.00 C ATOM 72 CD PRO A 43 7.167 -11.236 -9.023 1.00 0.00 C ATOM 0 HA PRO A 43 4.243 -9.793 -9.442 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.132 -12.373 -8.444 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.378 -12.005 -10.139 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.324 -13.027 -8.164 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.419 -13.053 -9.913 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.812 -11.276 -8.145 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.819 -11.231 -9.897 1.00 0.00 H new ATOM 80 N SER A 44 3.145 -10.109 -7.180 1.00 0.00 N ATOM 81 CA SER A 44 2.574 -9.825 -5.875 1.00 0.00 C ATOM 82 C SER A 44 2.890 -10.967 -4.906 1.00 0.00 C ATOM 83 O SER A 44 1.981 -11.589 -4.358 1.00 0.00 O ATOM 84 CB SER A 44 1.063 -9.610 -5.969 1.00 0.00 C ATOM 85 OG SER A 44 0.454 -10.497 -6.902 1.00 0.00 O ATOM 0 H SER A 44 2.463 -10.342 -7.902 1.00 0.00 H new ATOM 0 HA SER A 44 3.021 -8.904 -5.499 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.615 -9.754 -4.986 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.861 -8.580 -6.263 1.00 0.00 H new ATOM 0 HG SER A 44 -0.511 -10.329 -6.931 1.00 0.00 H new ATOM 91 N GLY A 45 4.179 -11.209 -4.726 1.00 0.00 N ATOM 92 CA GLY A 45 4.625 -12.265 -3.833 1.00 0.00 C ATOM 93 C GLY A 45 6.153 -12.312 -3.760 1.00 0.00 C ATOM 94 O GLY A 45 6.756 -11.669 -2.902 1.00 0.00 O ATOM 0 H GLY A 45 4.930 -10.692 -5.183 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.215 -12.101 -2.837 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.244 -13.225 -4.181 1.00 0.00 H new ATOM 98 N CYS A 46 6.734 -13.078 -4.670 1.00 0.00 N ATOM 99 CA CYS A 46 8.179 -13.218 -4.719 1.00 0.00 C ATOM 100 C CYS A 46 8.689 -13.450 -3.295 1.00 0.00 C ATOM 101 O CYS A 46 8.876 -12.500 -2.536 1.00 0.00 O ATOM 102 CB CYS A 46 8.843 -12.002 -5.371 1.00 0.00 C ATOM 103 SG CYS A 46 10.655 -12.141 -5.587 1.00 0.00 S ATOM 0 H CYS A 46 6.230 -13.609 -5.380 1.00 0.00 H new ATOM 0 HA CYS A 46 8.443 -14.073 -5.342 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.387 -11.836 -6.347 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.630 -11.121 -4.766 1.00 0.00 H new ATOM 0 HG CYS A 46 11.109 -11.060 -6.148 1.00 0.00 H new ATOM 108 N THR A 47 8.896 -14.719 -2.976 1.00 0.00 N ATOM 109 CA THR A 47 9.380 -15.088 -1.656 1.00 0.00 C ATOM 110 C THR A 47 10.629 -14.281 -1.300 1.00 0.00 C ATOM 111 O THR A 47 10.971 -14.143 -0.126 1.00 0.00 O ATOM 112 CB THR A 47 9.610 -16.600 -1.643 1.00 0.00 C ATOM 113 OG1 THR A 47 8.679 -17.102 -2.598 1.00 0.00 O ATOM 114 CG2 THR A 47 9.177 -17.248 -0.326 1.00 0.00 C ATOM 0 H THR A 47 8.738 -15.504 -3.608 1.00 0.00 H new ATOM 0 HA THR A 47 8.647 -14.849 -0.885 1.00 0.00 H new ATOM 0 HB THR A 47 10.666 -16.807 -1.820 1.00 0.00 H new ATOM 0 HG1 THR A 47 8.762 -18.077 -2.654 1.00 0.00 H new ATOM 0 HG21 THR A 47 9.362 -18.321 -0.370 1.00 0.00 H new ATOM 0 HG22 THR A 47 9.746 -16.815 0.497 1.00 0.00 H new ATOM 0 HG23 THR A 47 8.114 -17.069 -0.165 1.00 0.00 H new ATOM 122 N LYS A 48 11.277 -13.767 -2.335 1.00 0.00 N ATOM 123 CA LYS A 48 12.482 -12.976 -2.147 1.00 0.00 C ATOM 124 C LYS A 48 12.105 -11.608 -1.576 1.00 0.00 C ATOM 125 O LYS A 48 12.752 -11.078 -0.677 1.00 0.00 O ATOM 126 CB LYS A 48 13.281 -12.900 -3.449 1.00 0.00 C ATOM 127 CG LYS A 48 14.514 -13.805 -3.389 1.00 0.00 C ATOM 128 CD LYS A 48 15.773 -13.047 -3.815 1.00 0.00 C ATOM 129 CE LYS A 48 16.862 -14.012 -4.285 1.00 0.00 C ATOM 130 NZ LYS A 48 16.314 -14.972 -5.270 1.00 0.00 N ATOM 0 H LYS A 48 10.990 -13.883 -3.307 1.00 0.00 H new ATOM 0 HA LYS A 48 13.142 -13.453 -1.422 1.00 0.00 H new ATOM 0 HB2 LYS A 48 12.648 -13.196 -4.286 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.589 -11.871 -3.631 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.640 -14.186 -2.376 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.368 -14.668 -4.038 1.00 0.00 H new ATOM 0 HD2 LYS A 48 15.528 -12.351 -4.617 1.00 0.00 H new ATOM 0 HD3 LYS A 48 16.144 -12.453 -2.980 1.00 0.00 H new ATOM 0 HE2 LYS A 48 17.684 -13.453 -4.732 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.271 -14.552 -3.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 17.002 -15.113 -6.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 16.127 -15.881 -4.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 15.428 -14.597 -5.664 1.00 0.00 H new ATOM 144 N CYS A 49 11.026 -11.044 -2.126 1.00 0.00 N ATOM 145 CA CYS A 49 10.534 -9.751 -1.699 1.00 0.00 C ATOM 146 C CYS A 49 9.613 -9.926 -0.500 1.00 0.00 C ATOM 147 O CYS A 49 9.202 -8.925 0.083 1.00 0.00 O ATOM 148 CB CYS A 49 9.797 -9.080 -2.855 1.00 0.00 C ATOM 149 SG CYS A 49 11.014 -8.291 -3.938 1.00 0.00 S ATOM 0 H CYS A 49 10.480 -11.474 -2.873 1.00 0.00 H new ATOM 0 HA CYS A 49 11.369 -9.116 -1.404 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.217 -9.816 -3.411 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.093 -8.340 -2.475 1.00 0.00 H new ATOM 0 HG CYS A 49 10.403 -7.715 -4.931 1.00 0.00 H new ATOM 154 N ALA A 50 9.310 -11.170 -0.160 1.00 0.00 N ATOM 155 CA ALA A 50 8.437 -11.445 0.970 1.00 0.00 C ATOM 156 C ALA A 50 9.195 -11.177 2.271 1.00 0.00 C ATOM 157 O ALA A 50 8.634 -10.630 3.219 1.00 0.00 O ATOM 158 CB ALA A 50 7.925 -12.885 0.880 1.00 0.00 C ATOM 0 H ALA A 50 9.653 -11.999 -0.646 1.00 0.00 H new ATOM 0 HA ALA A 50 7.568 -10.787 0.953 1.00 0.00 H new ATOM 0 HB1 ALA A 50 7.271 -13.092 1.727 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.370 -13.016 -0.049 1.00 0.00 H new ATOM 0 HB3 ALA A 50 8.770 -13.573 0.898 1.00 0.00 H new ATOM 164 N SER A 51 10.459 -11.575 2.276 1.00 0.00 N ATOM 165 CA SER A 51 11.300 -11.384 3.446 1.00 0.00 C ATOM 166 C SER A 51 11.963 -10.006 3.393 1.00 0.00 C ATOM 167 O SER A 51 12.746 -9.657 4.276 1.00 0.00 O ATOM 168 CB SER A 51 12.361 -12.481 3.546 1.00 0.00 C ATOM 169 OG SER A 51 12.402 -13.066 4.845 1.00 0.00 O ATOM 0 H SER A 51 10.921 -12.029 1.488 1.00 0.00 H new ATOM 0 HA SER A 51 10.671 -11.444 4.334 1.00 0.00 H new ATOM 0 HB2 SER A 51 12.154 -13.254 2.806 1.00 0.00 H new ATOM 0 HB3 SER A 51 13.339 -12.063 3.305 1.00 0.00 H new ATOM 0 HG SER A 51 13.091 -13.763 4.868 1.00 0.00 H new ATOM 175 N GLY A 52 11.628 -9.261 2.351 1.00 0.00 N ATOM 176 CA GLY A 52 12.182 -7.931 2.172 1.00 0.00 C ATOM 177 C GLY A 52 12.589 -7.697 0.715 1.00 0.00 C ATOM 178 O GLY A 52 13.383 -8.454 0.160 1.00 0.00 O ATOM 0 H GLY A 52 10.979 -9.554 1.621 1.00 0.00 H new ATOM 0 HA2 GLY A 52 11.447 -7.184 2.472 1.00 0.00 H new ATOM 0 HA3 GLY A 52 13.049 -7.804 2.820 1.00 0.00 H new ATOM 182 N CYS A 53 12.027 -6.645 0.139 1.00 0.00 N ATOM 183 CA CYS A 53 12.322 -6.302 -1.242 1.00 0.00 C ATOM 184 C CYS A 53 13.837 -6.353 -1.436 1.00 0.00 C ATOM 185 O CYS A 53 14.565 -5.521 -0.898 1.00 0.00 O ATOM 186 CB CYS A 53 11.743 -4.937 -1.622 1.00 0.00 C ATOM 187 SG CYS A 53 11.840 -4.531 -3.404 1.00 0.00 S ATOM 0 H CYS A 53 11.369 -6.019 0.603 1.00 0.00 H new ATOM 0 HA CYS A 53 11.847 -7.023 -1.908 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.699 -4.902 -1.312 1.00 0.00 H new ATOM 0 HB3 CYS A 53 12.268 -4.166 -1.059 1.00 0.00 H new ATOM 0 HG CYS A 53 12.261 -5.569 -4.063 1.00 0.00 H new ATOM 192 N VAL A 54 14.270 -7.340 -2.209 1.00 0.00 N ATOM 193 CA VAL A 54 15.687 -7.511 -2.480 1.00 0.00 C ATOM 194 C VAL A 54 16.070 -6.681 -3.709 1.00 0.00 C ATOM 195 O VAL A 54 17.197 -6.721 -4.195 1.00 0.00 O ATOM 196 CB VAL A 54 16.014 -8.996 -2.637 1.00 0.00 C ATOM 197 CG1 VAL A 54 15.212 -9.842 -1.646 1.00 0.00 C ATOM 198 CG2 VAL A 54 15.775 -9.463 -4.075 1.00 0.00 C ATOM 0 H VAL A 54 13.664 -8.028 -2.655 1.00 0.00 H new ATOM 0 HA VAL A 54 16.283 -7.148 -1.643 1.00 0.00 H new ATOM 0 HB VAL A 54 17.072 -9.130 -2.413 1.00 0.00 H new ATOM 0 HG11 VAL A 54 15.464 -10.894 -1.779 1.00 0.00 H new ATOM 0 HG12 VAL A 54 15.454 -9.537 -0.628 1.00 0.00 H new ATOM 0 HG13 VAL A 54 14.146 -9.698 -1.824 1.00 0.00 H new ATOM 0 HG21 VAL A 54 16.016 -10.523 -4.158 1.00 0.00 H new ATOM 0 HG22 VAL A 54 14.729 -9.306 -4.339 1.00 0.00 H new ATOM 0 HG23 VAL A 54 16.410 -8.893 -4.753 1.00 0.00 H new ATOM 208 N CYS A 55 15.090 -5.920 -4.204 1.00 0.00 N ATOM 209 CA CYS A 55 15.287 -5.073 -5.362 1.00 0.00 C ATOM 210 C CYS A 55 15.892 -3.746 -4.927 1.00 0.00 C ATOM 211 O CYS A 55 16.297 -2.968 -5.790 1.00 0.00 O ATOM 212 CB CYS A 55 13.951 -4.855 -6.065 1.00 0.00 C ATOM 213 SG CYS A 55 13.032 -6.415 -6.062 1.00 0.00 S ATOM 0 H CYS A 55 14.150 -5.880 -3.811 1.00 0.00 H new ATOM 0 HA CYS A 55 15.973 -5.553 -6.060 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.379 -4.079 -5.557 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.113 -4.514 -7.087 1.00 0.00 H new ATOM 0 HG CYS A 55 11.765 -6.173 -6.223 1.00 0.00 H new ATOM 218 N LYS A 56 15.942 -3.513 -3.624 1.00 0.00 N ATOM 219 CA LYS A 56 16.499 -2.276 -3.105 1.00 0.00 C ATOM 220 C LYS A 56 18.011 -2.266 -3.338 1.00 0.00 C ATOM 221 O LYS A 56 18.731 -3.110 -2.807 1.00 0.00 O ATOM 222 CB LYS A 56 16.102 -2.082 -1.640 1.00 0.00 C ATOM 223 CG LYS A 56 15.340 -0.768 -1.449 1.00 0.00 C ATOM 224 CD LYS A 56 16.275 0.343 -0.968 1.00 0.00 C ATOM 225 CE LYS A 56 15.950 0.749 0.471 1.00 0.00 C ATOM 226 NZ LYS A 56 15.281 2.069 0.499 1.00 0.00 N ATOM 0 H LYS A 56 15.605 -4.161 -2.912 1.00 0.00 H new ATOM 0 HA LYS A 56 16.087 -1.420 -3.639 1.00 0.00 H new ATOM 0 HB2 LYS A 56 15.482 -2.917 -1.314 1.00 0.00 H new ATOM 0 HB3 LYS A 56 16.994 -2.084 -1.014 1.00 0.00 H new ATOM 0 HG2 LYS A 56 14.874 -0.474 -2.389 1.00 0.00 H new ATOM 0 HG3 LYS A 56 14.537 -0.911 -0.726 1.00 0.00 H new ATOM 0 HD2 LYS A 56 17.309 0.005 -1.029 1.00 0.00 H new ATOM 0 HD3 LYS A 56 16.184 1.209 -1.623 1.00 0.00 H new ATOM 0 HE2 LYS A 56 15.306 -0.001 0.930 1.00 0.00 H new ATOM 0 HE3 LYS A 56 16.866 0.787 1.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 15.068 2.329 1.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 15.908 2.785 0.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 14.397 2.022 -0.046 1.00 0.00 H new ATOM 240 N GLY A 57 18.448 -1.300 -4.134 1.00 0.00 N ATOM 241 CA GLY A 57 19.861 -1.169 -4.444 1.00 0.00 C ATOM 242 C GLY A 57 20.147 -1.587 -5.889 1.00 0.00 C ATOM 243 O GLY A 57 20.696 -0.808 -6.667 1.00 0.00 O ATOM 0 H GLY A 57 17.848 -0.601 -4.573 1.00 0.00 H new ATOM 0 HA2 GLY A 57 20.176 -0.137 -4.291 1.00 0.00 H new ATOM 0 HA3 GLY A 57 20.445 -1.785 -3.761 1.00 0.00 H new ATOM 247 N LYS A 58 19.762 -2.815 -6.203 1.00 0.00 N ATOM 248 CA LYS A 58 19.969 -3.345 -7.540 1.00 0.00 C ATOM 249 C LYS A 58 18.644 -3.319 -8.305 1.00 0.00 C ATOM 250 O LYS A 58 17.623 -2.891 -7.771 1.00 0.00 O ATOM 251 CB LYS A 58 20.614 -4.731 -7.472 1.00 0.00 C ATOM 252 CG LYS A 58 19.746 -5.700 -6.668 1.00 0.00 C ATOM 253 CD LYS A 58 20.540 -6.322 -5.517 1.00 0.00 C ATOM 254 CE LYS A 58 19.729 -7.414 -4.818 1.00 0.00 C ATOM 255 NZ LYS A 58 20.568 -8.610 -4.579 1.00 0.00 N ATOM 0 H LYS A 58 19.308 -3.458 -5.555 1.00 0.00 H new ATOM 0 HA LYS A 58 20.669 -2.720 -8.094 1.00 0.00 H new ATOM 0 HB2 LYS A 58 20.759 -5.118 -8.480 1.00 0.00 H new ATOM 0 HB3 LYS A 58 21.600 -4.655 -7.014 1.00 0.00 H new ATOM 0 HG2 LYS A 58 18.877 -5.173 -6.272 1.00 0.00 H new ATOM 0 HG3 LYS A 58 19.371 -6.487 -7.323 1.00 0.00 H new ATOM 0 HD2 LYS A 58 21.470 -6.743 -5.898 1.00 0.00 H new ATOM 0 HD3 LYS A 58 20.811 -5.549 -4.798 1.00 0.00 H new ATOM 0 HE2 LYS A 58 19.343 -7.038 -3.871 1.00 0.00 H new ATOM 0 HE3 LYS A 58 18.868 -7.683 -5.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 20.089 -9.241 -3.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 20.720 -9.113 -5.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 21.486 -8.318 -4.187 1.00 0.00 H new ATOM 269 N THR A 59 18.706 -3.782 -9.545 1.00 0.00 N ATOM 270 CA THR A 59 17.523 -3.818 -10.390 1.00 0.00 C ATOM 271 C THR A 59 16.654 -5.028 -10.040 1.00 0.00 C ATOM 272 O THR A 59 15.868 -4.980 -9.096 1.00 0.00 O ATOM 273 CB THR A 59 17.983 -3.801 -11.849 1.00 0.00 C ATOM 274 OG1 THR A 59 18.129 -2.416 -12.150 1.00 0.00 O ATOM 275 CG2 THR A 59 16.896 -4.281 -12.812 1.00 0.00 C ATOM 0 H THR A 59 19.556 -4.135 -9.985 1.00 0.00 H new ATOM 0 HA THR A 59 16.891 -2.945 -10.224 1.00 0.00 H new ATOM 0 HB THR A 59 18.866 -4.430 -11.959 1.00 0.00 H new ATOM 0 HG1 THR A 59 18.427 -2.313 -13.078 1.00 0.00 H new ATOM 0 HG21 THR A 59 17.275 -4.249 -13.834 1.00 0.00 H new ATOM 0 HG22 THR A 59 16.614 -5.304 -12.562 1.00 0.00 H new ATOM 0 HG23 THR A 59 16.024 -3.633 -12.728 1.00 0.00 H new ATOM 283 N CYS A 60 16.827 -6.084 -10.821 1.00 0.00 N ATOM 284 CA CYS A 60 16.068 -7.305 -10.606 1.00 0.00 C ATOM 285 C CYS A 60 16.492 -8.327 -11.663 1.00 0.00 C ATOM 286 O CYS A 60 15.814 -8.498 -12.674 1.00 0.00 O ATOM 287 CB CYS A 60 14.560 -7.046 -10.636 1.00 0.00 C ATOM 288 SG CYS A 60 13.563 -8.207 -9.633 1.00 0.00 S ATOM 0 H CYS A 60 17.481 -6.120 -11.603 1.00 0.00 H new ATOM 0 HA CYS A 60 16.283 -7.700 -9.613 1.00 0.00 H new ATOM 0 HB2 CYS A 60 14.373 -6.031 -10.285 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.218 -7.094 -11.670 1.00 0.00 H new ATOM 0 HG CYS A 60 12.602 -7.558 -9.046 1.00 0.00 H new ATOM 293 N ASP A 61 17.613 -8.979 -11.391 1.00 0.00 N ATOM 294 CA ASP A 61 18.136 -9.980 -12.306 1.00 0.00 C ATOM 295 C ASP A 61 18.389 -11.281 -11.542 1.00 0.00 C ATOM 296 O ASP A 61 17.948 -11.431 -10.404 1.00 0.00 O ATOM 297 CB ASP A 61 19.463 -9.526 -12.919 1.00 0.00 C ATOM 298 CG ASP A 61 20.597 -9.307 -11.915 1.00 0.00 C ATOM 299 OD1 ASP A 61 20.270 -9.100 -10.726 1.00 0.00 O ATOM 300 OD2 ASP A 61 21.764 -9.349 -12.359 1.00 0.00 O ATOM 0 H ASP A 61 18.173 -8.834 -10.551 1.00 0.00 H new ATOM 0 HA ASP A 61 17.403 -10.127 -13.100 1.00 0.00 H new ATOM 0 HB2 ASP A 61 19.782 -10.270 -13.649 1.00 0.00 H new ATOM 0 HB3 ASP A 61 19.295 -8.597 -13.464 1.00 0.00 H new ATOM 305 N THR A 62 19.097 -12.188 -12.199 1.00 0.00 N ATOM 306 CA THR A 62 19.413 -13.472 -11.596 1.00 0.00 C ATOM 307 C THR A 62 20.171 -13.271 -10.283 1.00 0.00 C ATOM 308 O THR A 62 20.304 -14.202 -9.489 1.00 0.00 O ATOM 309 CB THR A 62 20.186 -14.300 -12.624 1.00 0.00 C ATOM 310 OG1 THR A 62 19.280 -15.338 -12.986 1.00 0.00 O ATOM 311 CG2 THR A 62 21.374 -15.040 -12.006 1.00 0.00 C ATOM 0 H THR A 62 19.461 -12.059 -13.143 1.00 0.00 H new ATOM 0 HA THR A 62 18.508 -14.019 -11.332 1.00 0.00 H new ATOM 0 HB THR A 62 20.540 -13.648 -13.422 1.00 0.00 H new ATOM 0 HG1 THR A 62 19.700 -15.922 -13.652 1.00 0.00 H new ATOM 0 HG21 THR A 62 21.888 -15.612 -12.778 1.00 0.00 H new ATOM 0 HG22 THR A 62 22.064 -14.319 -11.569 1.00 0.00 H new ATOM 0 HG23 THR A 62 21.017 -15.717 -11.230 1.00 0.00 H new ATOM 319 N SER A 63 20.650 -12.051 -10.093 1.00 0.00 N ATOM 320 CA SER A 63 21.392 -11.716 -8.890 1.00 0.00 C ATOM 321 C SER A 63 20.529 -10.857 -7.963 1.00 0.00 C ATOM 322 O SER A 63 21.049 -10.148 -7.104 1.00 0.00 O ATOM 323 CB SER A 63 22.694 -10.986 -9.229 1.00 0.00 C ATOM 324 OG SER A 63 23.646 -11.073 -8.173 1.00 0.00 O ATOM 0 H SER A 63 20.539 -11.281 -10.753 1.00 0.00 H new ATOM 0 HA SER A 63 21.650 -12.644 -8.380 1.00 0.00 H new ATOM 0 HB2 SER A 63 23.121 -11.410 -10.138 1.00 0.00 H new ATOM 0 HB3 SER A 63 22.478 -9.938 -9.437 1.00 0.00 H new ATOM 0 HG SER A 63 23.225 -10.805 -7.330 1.00 0.00 H new ATOM 330 N CYS A 64 19.222 -10.948 -8.172 1.00 0.00 N ATOM 331 CA CYS A 64 18.282 -10.188 -7.366 1.00 0.00 C ATOM 332 C CYS A 64 17.179 -11.137 -6.894 1.00 0.00 C ATOM 333 O CYS A 64 17.165 -11.605 -5.758 1.00 0.00 O ATOM 334 CB CYS A 64 17.716 -8.993 -8.136 1.00 0.00 C ATOM 335 SG CYS A 64 16.881 -7.738 -7.097 1.00 0.00 S ATOM 0 H CYS A 64 18.794 -11.536 -8.887 1.00 0.00 H new ATOM 0 HA CYS A 64 18.795 -9.769 -6.500 1.00 0.00 H new ATOM 0 HB2 CYS A 64 18.528 -8.512 -8.681 1.00 0.00 H new ATOM 0 HB3 CYS A 64 17.007 -9.360 -8.879 1.00 0.00 H new ATOM 0 HG CYS A 64 16.631 -6.681 -7.811 1.00 0.00 H new ATOM 340 N CYS A 65 16.242 -11.413 -7.805 1.00 0.00 N ATOM 341 CA CYS A 65 15.129 -12.296 -7.519 1.00 0.00 C ATOM 342 C CYS A 65 15.092 -13.418 -8.547 1.00 0.00 C ATOM 343 O CYS A 65 14.564 -14.485 -8.239 1.00 0.00 O ATOM 344 CB CYS A 65 13.829 -11.497 -7.541 1.00 0.00 C ATOM 345 SG CYS A 65 13.932 -10.188 -6.296 1.00 0.00 S ATOM 0 H CYS A 65 16.241 -11.030 -8.750 1.00 0.00 H new ATOM 0 HA CYS A 65 15.250 -12.737 -6.530 1.00 0.00 H new ATOM 0 HB2 CYS A 65 13.667 -11.067 -8.529 1.00 0.00 H new ATOM 0 HB3 CYS A 65 12.981 -12.150 -7.334 1.00 0.00 H new ATOM 0 HG CYS A 65 14.918 -9.392 -6.584 1.00 0.00 H new ATOM 350 N GLN A 66 15.641 -13.165 -9.726 1.00 0.00 N ATOM 351 CA GLN A 66 15.657 -14.169 -10.776 1.00 0.00 C ATOM 352 C GLN A 66 16.714 -15.233 -10.476 1.00 0.00 C ATOM 353 O GLN A 66 17.443 -15.130 -9.491 1.00 0.00 O ATOM 354 CB GLN A 66 15.896 -13.528 -12.144 1.00 0.00 C ATOM 355 CG GLN A 66 15.124 -12.214 -12.277 1.00 0.00 C ATOM 356 CD GLN A 66 13.643 -12.412 -11.949 1.00 0.00 C ATOM 357 OE1 GLN A 66 13.074 -13.474 -12.143 1.00 0.00 O ATOM 358 NE2 GLN A 66 13.052 -11.333 -11.441 1.00 0.00 N ATOM 0 H GLN A 66 16.078 -12.278 -9.977 1.00 0.00 H new ATOM 0 HA GLN A 66 14.681 -14.653 -10.805 1.00 0.00 H new ATOM 0 HB2 GLN A 66 16.961 -13.343 -12.282 1.00 0.00 H new ATOM 0 HB3 GLN A 66 15.587 -14.216 -12.931 1.00 0.00 H new ATOM 0 HG2 GLN A 66 15.552 -11.468 -11.608 1.00 0.00 H new ATOM 0 HG3 GLN A 66 15.227 -11.829 -13.291 1.00 0.00 H new ATOM 0 HE21 GLN A 66 13.587 -10.475 -11.304 1.00 0.00 H new ATOM 0 HE22 GLN A 66 12.064 -11.364 -11.188 1.00 0.00 H new