USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 173 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 37 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -133:sc= -2.1! (180deg=-6.35!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 155:sc= -0.087 (180deg=-0.442) USER MOD Single : A 58 LYS NZ :NH3+ -125:sc= 0.942 (180deg=-0.337!) 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 -50:sc= 0.0247 USER MOD Single : A 66 GLN : amide:sc= -0.055 X(o=-0.055,f=-0.062) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 37 2.357 -5.039 -2.661 1.00 0.00 N ATOM 2 CA SER A 37 3.098 -4.669 -3.855 1.00 0.00 C ATOM 3 C SER A 37 4.287 -3.783 -3.480 1.00 0.00 C ATOM 4 O SER A 37 4.115 -2.601 -3.184 1.00 0.00 O ATOM 5 CB SER A 37 2.197 -3.951 -4.862 1.00 0.00 C ATOM 6 OG SER A 37 2.940 -3.403 -5.947 1.00 0.00 O ATOM 0 HA SER A 37 3.467 -5.581 -4.324 1.00 0.00 H new ATOM 0 HB2 SER A 37 1.455 -4.650 -5.247 1.00 0.00 H new ATOM 0 HB3 SER A 37 1.652 -3.154 -4.357 1.00 0.00 H new ATOM 0 HG SER A 37 2.329 -2.955 -6.568 1.00 0.00 H new ATOM 12 N CYS A 38 5.466 -4.387 -3.504 1.00 0.00 N ATOM 13 CA CYS A 38 6.683 -3.667 -3.170 1.00 0.00 C ATOM 14 C CYS A 38 7.213 -3.003 -4.443 1.00 0.00 C ATOM 15 O CYS A 38 7.463 -1.802 -4.493 1.00 0.00 O ATOM 16 CB CYS A 38 7.726 -4.585 -2.530 1.00 0.00 C ATOM 17 SG CYS A 38 7.924 -6.210 -3.347 1.00 0.00 S ATOM 0 H CYS A 38 5.604 -5.367 -3.750 1.00 0.00 H new ATOM 0 HA CYS A 38 6.463 -2.902 -2.426 1.00 0.00 H new ATOM 0 HB2 CYS A 38 8.689 -4.074 -2.531 1.00 0.00 H new ATOM 0 HB3 CYS A 38 7.454 -4.749 -1.487 1.00 0.00 H new ATOM 22 N CYS A 39 7.379 -3.825 -5.481 1.00 0.00 N ATOM 23 CA CYS A 39 7.870 -3.356 -6.761 1.00 0.00 C ATOM 24 C CYS A 39 7.072 -4.004 -7.882 1.00 0.00 C ATOM 25 O CYS A 39 6.810 -5.203 -7.806 1.00 0.00 O ATOM 26 CB CYS A 39 9.354 -3.688 -6.889 1.00 0.00 C ATOM 27 SG CYS A 39 9.556 -5.484 -6.799 1.00 0.00 S ATOM 0 H CYS A 39 7.177 -4.824 -5.451 1.00 0.00 H new ATOM 0 HA CYS A 39 7.748 -2.275 -6.831 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.746 -3.310 -7.834 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.920 -3.204 -6.093 1.00 0.00 H new ATOM 32 N PRO A 40 6.697 -3.197 -8.912 1.00 0.00 N ATOM 33 CA PRO A 40 5.931 -3.719 -10.031 1.00 0.00 C ATOM 34 C PRO A 40 6.817 -4.552 -10.960 1.00 0.00 C ATOM 35 O PRO A 40 6.360 -5.025 -12.000 1.00 0.00 O ATOM 36 CB PRO A 40 5.343 -2.494 -10.710 1.00 0.00 C ATOM 37 CG PRO A 40 6.172 -1.313 -10.232 1.00 0.00 C ATOM 38 CD PRO A 40 6.990 -1.773 -9.036 1.00 0.00 C ATOM 0 HA PRO A 40 5.141 -4.402 -9.719 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.389 -2.589 -11.795 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.293 -2.367 -10.445 1.00 0.00 H new ATOM 0 HG2 PRO A 40 6.826 -0.958 -11.028 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.526 -0.480 -9.955 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.054 -1.600 -9.194 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.710 -1.231 -8.133 1.00 0.00 H new ATOM 46 N CYS A 41 8.068 -4.704 -10.553 1.00 0.00 N ATOM 47 CA CYS A 41 9.023 -5.470 -11.337 1.00 0.00 C ATOM 48 C CYS A 41 8.979 -6.924 -10.860 1.00 0.00 C ATOM 49 O CYS A 41 9.658 -7.784 -11.416 1.00 0.00 O ATOM 50 CB CYS A 41 10.432 -4.883 -11.246 1.00 0.00 C ATOM 51 SG CYS A 41 11.646 -5.932 -10.369 1.00 0.00 S ATOM 0 H CYS A 41 8.443 -4.310 -9.690 1.00 0.00 H new ATOM 0 HA CYS A 41 8.750 -5.425 -12.391 1.00 0.00 H new ATOM 0 HB2 CYS A 41 10.798 -4.695 -12.255 1.00 0.00 H new ATOM 0 HB3 CYS A 41 10.376 -3.918 -10.742 1.00 0.00 H new ATOM 56 N CYS A 42 8.172 -7.152 -9.833 1.00 0.00 N ATOM 57 CA CYS A 42 8.030 -8.485 -9.274 1.00 0.00 C ATOM 58 C CYS A 42 6.540 -8.767 -9.074 1.00 0.00 C ATOM 59 O CYS A 42 5.735 -7.841 -8.991 1.00 0.00 O ATOM 60 CB CYS A 42 8.820 -8.641 -7.973 1.00 0.00 C ATOM 61 SG CYS A 42 10.610 -8.949 -8.194 1.00 0.00 S ATOM 0 H CYS A 42 7.610 -6.435 -9.374 1.00 0.00 H new ATOM 0 HA CYS A 42 8.447 -9.217 -9.965 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.692 -7.738 -7.376 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.392 -9.464 -7.401 1.00 0.00 H new ATOM 66 N PRO A 43 6.208 -10.084 -9.002 1.00 0.00 N ATOM 67 CA PRO A 43 4.829 -10.499 -8.813 1.00 0.00 C ATOM 68 C PRO A 43 4.380 -10.271 -7.368 1.00 0.00 C ATOM 69 O PRO A 43 5.204 -10.015 -6.493 1.00 0.00 O ATOM 70 CB PRO A 43 4.799 -11.964 -9.220 1.00 0.00 C ATOM 71 CG PRO A 43 6.243 -12.437 -9.176 1.00 0.00 C ATOM 72 CD PRO A 43 7.135 -11.209 -9.097 1.00 0.00 C ATOM 0 HA PRO A 43 4.129 -9.918 -9.414 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.176 -12.546 -8.540 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.379 -12.084 -10.219 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.407 -13.083 -8.314 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.479 -13.024 -10.064 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.794 -11.253 -8.230 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.772 -11.124 -9.978 1.00 0.00 H new ATOM 80 N SER A 44 3.075 -10.371 -7.165 1.00 0.00 N ATOM 81 CA SER A 44 2.506 -10.180 -5.842 1.00 0.00 C ATOM 82 C SER A 44 2.884 -11.352 -4.935 1.00 0.00 C ATOM 83 O SER A 44 2.011 -12.056 -4.428 1.00 0.00 O ATOM 84 CB SER A 44 0.985 -10.031 -5.912 1.00 0.00 C ATOM 85 OG SER A 44 0.585 -9.103 -6.916 1.00 0.00 O ATOM 0 H SER A 44 2.395 -10.582 -7.895 1.00 0.00 H new ATOM 0 HA SER A 44 2.915 -9.260 -5.424 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.535 -11.002 -6.116 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.608 -9.702 -4.944 1.00 0.00 H new ATOM 0 HG SER A 44 -0.393 -9.037 -6.930 1.00 0.00 H new ATOM 91 N GLY A 45 4.186 -11.526 -4.758 1.00 0.00 N ATOM 92 CA GLY A 45 4.689 -12.602 -3.920 1.00 0.00 C ATOM 93 C GLY A 45 6.217 -12.562 -3.837 1.00 0.00 C ATOM 94 O GLY A 45 6.777 -11.942 -2.934 1.00 0.00 O ATOM 0 H GLY A 45 4.907 -10.941 -5.180 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.264 -12.518 -2.920 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.368 -13.562 -4.323 1.00 0.00 H new ATOM 98 N CYS A 46 6.847 -13.231 -4.791 1.00 0.00 N ATOM 99 CA CYS A 46 8.299 -13.280 -4.837 1.00 0.00 C ATOM 100 C CYS A 46 8.818 -13.471 -3.410 1.00 0.00 C ATOM 101 O CYS A 46 9.005 -12.500 -2.679 1.00 0.00 O ATOM 102 CB CYS A 46 8.886 -12.030 -5.495 1.00 0.00 C ATOM 103 SG CYS A 46 10.678 -12.123 -5.856 1.00 0.00 S ATOM 0 H CYS A 46 6.379 -13.744 -5.538 1.00 0.00 H new ATOM 0 HA CYS A 46 8.618 -14.120 -5.454 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.351 -11.841 -6.426 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.705 -11.175 -4.844 1.00 0.00 H new ATOM 108 N THR A 47 9.037 -14.729 -3.058 1.00 0.00 N ATOM 109 CA THR A 47 9.531 -15.060 -1.732 1.00 0.00 C ATOM 110 C THR A 47 10.769 -14.224 -1.400 1.00 0.00 C ATOM 111 O THR A 47 11.107 -14.046 -0.231 1.00 0.00 O ATOM 112 CB THR A 47 9.786 -16.567 -1.684 1.00 0.00 C ATOM 113 OG1 THR A 47 8.834 -17.051 -0.740 1.00 0.00 O ATOM 114 CG2 THR A 47 11.139 -16.914 -1.060 1.00 0.00 C ATOM 0 H THR A 47 8.881 -15.532 -3.668 1.00 0.00 H new ATOM 0 HA THR A 47 8.796 -14.816 -0.965 1.00 0.00 H new ATOM 0 HB THR A 47 9.738 -16.974 -2.694 1.00 0.00 H new ATOM 0 HG1 THR A 47 8.928 -18.022 -0.649 1.00 0.00 H new ATOM 0 HG21 THR A 47 11.269 -17.996 -1.051 1.00 0.00 H new ATOM 0 HG22 THR A 47 11.937 -16.458 -1.645 1.00 0.00 H new ATOM 0 HG23 THR A 47 11.176 -16.535 -0.039 1.00 0.00 H new ATOM 122 N LYS A 48 11.411 -13.733 -2.450 1.00 0.00 N ATOM 123 CA LYS A 48 12.603 -12.919 -2.285 1.00 0.00 C ATOM 124 C LYS A 48 12.208 -11.546 -1.738 1.00 0.00 C ATOM 125 O LYS A 48 12.862 -10.981 -0.866 1.00 0.00 O ATOM 126 CB LYS A 48 13.393 -12.856 -3.593 1.00 0.00 C ATOM 127 CG LYS A 48 14.614 -13.778 -3.543 1.00 0.00 C ATOM 128 CD LYS A 48 15.846 -13.089 -4.132 1.00 0.00 C ATOM 129 CE LYS A 48 16.817 -14.114 -4.721 1.00 0.00 C ATOM 130 NZ LYS A 48 16.227 -14.764 -5.912 1.00 0.00 N ATOM 0 H LYS A 48 11.128 -13.883 -3.418 1.00 0.00 H new ATOM 0 HA LYS A 48 13.274 -13.371 -1.555 1.00 0.00 H new ATOM 0 HB2 LYS A 48 12.750 -13.144 -4.424 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.714 -11.831 -3.779 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.813 -14.068 -2.511 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.406 -14.694 -4.096 1.00 0.00 H new ATOM 0 HD2 LYS A 48 15.539 -12.386 -4.907 1.00 0.00 H new ATOM 0 HD3 LYS A 48 16.349 -12.510 -3.357 1.00 0.00 H new ATOM 0 HE2 LYS A 48 17.752 -13.623 -4.993 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.059 -14.867 -3.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 16.358 -15.794 -5.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 15.211 -14.547 -5.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 16.696 -14.409 -6.769 1.00 0.00 H new ATOM 144 N CYS A 49 11.107 -11.020 -2.279 1.00 0.00 N ATOM 145 CA CYS A 49 10.594 -9.727 -1.872 1.00 0.00 C ATOM 146 C CYS A 49 9.606 -9.907 -0.729 1.00 0.00 C ATOM 147 O CYS A 49 9.188 -8.909 -0.144 1.00 0.00 O ATOM 148 CB CYS A 49 9.927 -9.046 -3.063 1.00 0.00 C ATOM 149 SG CYS A 49 11.213 -8.332 -4.119 1.00 0.00 S ATOM 0 H CYS A 49 10.556 -11.480 -3.004 1.00 0.00 H new ATOM 0 HA CYS A 49 11.413 -9.097 -1.525 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.333 -9.766 -3.626 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.245 -8.268 -2.720 1.00 0.00 H new ATOM 154 N ALA A 50 9.255 -11.151 -0.436 1.00 0.00 N ATOM 155 CA ALA A 50 8.316 -11.430 0.638 1.00 0.00 C ATOM 156 C ALA A 50 8.875 -10.883 1.953 1.00 0.00 C ATOM 157 O ALA A 50 8.119 -10.455 2.823 1.00 0.00 O ATOM 158 CB ALA A 50 8.045 -12.935 0.700 1.00 0.00 C ATOM 0 H ALA A 50 9.604 -11.976 -0.923 1.00 0.00 H new ATOM 0 HA ALA A 50 7.363 -10.934 0.454 1.00 0.00 H new ATOM 0 HB1 ALA A 50 7.341 -13.145 1.505 1.00 0.00 H new ATOM 0 HB2 ALA A 50 7.622 -13.268 -0.248 1.00 0.00 H new ATOM 0 HB3 ALA A 50 8.979 -13.465 0.887 1.00 0.00 H new ATOM 164 N SER A 51 10.196 -10.916 2.056 1.00 0.00 N ATOM 165 CA SER A 51 10.865 -10.429 3.251 1.00 0.00 C ATOM 166 C SER A 51 11.005 -8.906 3.189 1.00 0.00 C ATOM 167 O SER A 51 11.479 -8.284 4.138 1.00 0.00 O ATOM 168 CB SER A 51 12.238 -11.082 3.418 1.00 0.00 C ATOM 169 OG SER A 51 12.457 -11.532 4.752 1.00 0.00 O ATOM 0 H SER A 51 10.820 -11.272 1.332 1.00 0.00 H new ATOM 0 HA SER A 51 10.258 -10.696 4.116 1.00 0.00 H new ATOM 0 HB2 SER A 51 12.324 -11.925 2.732 1.00 0.00 H new ATOM 0 HB3 SER A 51 13.015 -10.368 3.144 1.00 0.00 H new ATOM 0 HG SER A 51 13.344 -11.944 4.817 1.00 0.00 H new ATOM 175 N GLY A 52 10.584 -8.352 2.062 1.00 0.00 N ATOM 176 CA GLY A 52 10.657 -6.914 1.863 1.00 0.00 C ATOM 177 C GLY A 52 10.800 -6.572 0.379 1.00 0.00 C ATOM 178 O GLY A 52 9.804 -6.371 -0.314 1.00 0.00 O ATOM 0 H GLY A 52 10.191 -8.872 1.277 1.00 0.00 H new ATOM 0 HA2 GLY A 52 9.760 -6.442 2.264 1.00 0.00 H new ATOM 0 HA3 GLY A 52 11.504 -6.509 2.416 1.00 0.00 H new ATOM 182 N CYS A 53 12.047 -6.517 -0.065 1.00 0.00 N ATOM 183 CA CYS A 53 12.333 -6.202 -1.454 1.00 0.00 C ATOM 184 C CYS A 53 13.848 -6.264 -1.658 1.00 0.00 C ATOM 185 O CYS A 53 14.581 -5.418 -1.152 1.00 0.00 O ATOM 186 CB CYS A 53 11.758 -4.843 -1.857 1.00 0.00 C ATOM 187 SG CYS A 53 11.763 -4.509 -3.656 1.00 0.00 S ATOM 0 H CYS A 53 12.871 -6.685 0.513 1.00 0.00 H new ATOM 0 HA CYS A 53 11.849 -6.933 -2.102 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.733 -4.776 -1.492 1.00 0.00 H new ATOM 0 HB3 CYS A 53 12.327 -4.060 -1.355 1.00 0.00 H new ATOM 192 N VAL A 54 14.271 -7.275 -2.403 1.00 0.00 N ATOM 193 CA VAL A 54 15.686 -7.460 -2.680 1.00 0.00 C ATOM 194 C VAL A 54 16.077 -6.614 -3.894 1.00 0.00 C ATOM 195 O VAL A 54 17.218 -6.618 -4.349 1.00 0.00 O ATOM 196 CB VAL A 54 15.994 -8.947 -2.864 1.00 0.00 C ATOM 197 CG1 VAL A 54 15.232 -9.795 -1.843 1.00 0.00 C ATOM 198 CG2 VAL A 54 15.686 -9.399 -4.292 1.00 0.00 C ATOM 0 H VAL A 54 13.659 -7.974 -2.823 1.00 0.00 H new ATOM 0 HA VAL A 54 16.288 -7.120 -1.837 1.00 0.00 H new ATOM 0 HB VAL A 54 17.060 -9.092 -2.691 1.00 0.00 H new ATOM 0 HG11 VAL A 54 15.469 -10.848 -1.996 1.00 0.00 H new ATOM 0 HG12 VAL A 54 15.523 -9.500 -0.835 1.00 0.00 H new ATOM 0 HG13 VAL A 54 14.160 -9.642 -1.970 1.00 0.00 H new ATOM 0 HG21 VAL A 54 15.914 -10.460 -4.395 1.00 0.00 H new ATOM 0 HG22 VAL A 54 14.630 -9.232 -4.507 1.00 0.00 H new ATOM 0 HG23 VAL A 54 16.294 -8.828 -4.994 1.00 0.00 H new ATOM 208 N CYS A 55 15.090 -5.880 -4.413 1.00 0.00 N ATOM 209 CA CYS A 55 15.293 -5.021 -5.563 1.00 0.00 C ATOM 210 C CYS A 55 15.795 -3.661 -5.100 1.00 0.00 C ATOM 211 O CYS A 55 16.173 -2.851 -5.946 1.00 0.00 O ATOM 212 CB CYS A 55 13.983 -4.883 -6.332 1.00 0.00 C ATOM 213 SG CYS A 55 13.255 -6.528 -6.538 1.00 0.00 S ATOM 0 H CYS A 55 14.138 -5.870 -4.046 1.00 0.00 H new ATOM 0 HA CYS A 55 16.040 -5.458 -6.226 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.296 -4.230 -5.794 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.162 -4.425 -7.305 1.00 0.00 H new ATOM 218 N LYS A 56 15.791 -3.436 -3.795 1.00 0.00 N ATOM 219 CA LYS A 56 16.250 -2.169 -3.252 1.00 0.00 C ATOM 220 C LYS A 56 17.752 -2.026 -3.502 1.00 0.00 C ATOM 221 O LYS A 56 18.268 -0.913 -3.586 1.00 0.00 O ATOM 222 CB LYS A 56 15.857 -2.043 -1.779 1.00 0.00 C ATOM 223 CG LYS A 56 15.285 -0.655 -1.481 1.00 0.00 C ATOM 224 CD LYS A 56 14.346 -0.696 -0.273 1.00 0.00 C ATOM 225 CE LYS A 56 15.085 -0.307 1.009 1.00 0.00 C ATOM 226 NZ LYS A 56 15.456 1.126 0.979 1.00 0.00 N ATOM 0 H LYS A 56 15.477 -4.110 -3.097 1.00 0.00 H new ATOM 0 HA LYS A 56 15.761 -1.338 -3.760 1.00 0.00 H new ATOM 0 HB2 LYS A 56 15.119 -2.806 -1.529 1.00 0.00 H new ATOM 0 HB3 LYS A 56 16.728 -2.224 -1.150 1.00 0.00 H new ATOM 0 HG2 LYS A 56 16.099 0.044 -1.290 1.00 0.00 H new ATOM 0 HG3 LYS A 56 14.746 -0.285 -2.353 1.00 0.00 H new ATOM 0 HD2 LYS A 56 13.509 -0.017 -0.435 1.00 0.00 H new ATOM 0 HD3 LYS A 56 13.928 -1.697 -0.167 1.00 0.00 H new ATOM 0 HE2 LYS A 56 14.454 -0.507 1.875 1.00 0.00 H new ATOM 0 HE3 LYS A 56 15.981 -0.918 1.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 15.557 1.479 1.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 16.358 1.241 0.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 14.714 1.666 0.490 1.00 0.00 H new ATOM 240 N GLY A 57 18.412 -3.169 -3.613 1.00 0.00 N ATOM 241 CA GLY A 57 19.846 -3.186 -3.852 1.00 0.00 C ATOM 242 C GLY A 57 20.165 -2.809 -5.300 1.00 0.00 C ATOM 243 O GLY A 57 20.649 -1.709 -5.568 1.00 0.00 O ATOM 0 H GLY A 57 17.981 -4.091 -3.542 1.00 0.00 H new ATOM 0 HA2 GLY A 57 20.340 -2.490 -3.174 1.00 0.00 H new ATOM 0 HA3 GLY A 57 20.243 -4.178 -3.635 1.00 0.00 H new ATOM 247 N LYS A 58 19.882 -3.742 -6.197 1.00 0.00 N ATOM 248 CA LYS A 58 20.132 -3.522 -7.611 1.00 0.00 C ATOM 249 C LYS A 58 18.822 -3.673 -8.387 1.00 0.00 C ATOM 250 O LYS A 58 17.763 -3.865 -7.791 1.00 0.00 O ATOM 251 CB LYS A 58 21.251 -4.441 -8.107 1.00 0.00 C ATOM 252 CG LYS A 58 20.807 -5.905 -8.082 1.00 0.00 C ATOM 253 CD LYS A 58 21.750 -6.749 -7.222 1.00 0.00 C ATOM 254 CE LYS A 58 21.241 -6.844 -5.783 1.00 0.00 C ATOM 255 NZ LYS A 58 21.186 -8.256 -5.344 1.00 0.00 N ATOM 0 H LYS A 58 19.482 -4.653 -5.972 1.00 0.00 H new ATOM 0 HA LYS A 58 20.487 -2.506 -7.781 1.00 0.00 H new ATOM 0 HB2 LYS A 58 21.535 -4.160 -9.121 1.00 0.00 H new ATOM 0 HB3 LYS A 58 22.135 -4.314 -7.482 1.00 0.00 H new ATOM 0 HG2 LYS A 58 19.792 -5.974 -7.691 1.00 0.00 H new ATOM 0 HG3 LYS A 58 20.785 -6.299 -9.098 1.00 0.00 H new ATOM 0 HD2 LYS A 58 21.839 -7.749 -7.647 1.00 0.00 H new ATOM 0 HD3 LYS A 58 22.747 -6.309 -7.231 1.00 0.00 H new ATOM 0 HE2 LYS A 58 21.896 -6.277 -5.121 1.00 0.00 H new ATOM 0 HE3 LYS A 58 20.250 -6.396 -5.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 20.227 -8.478 -5.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 21.427 -8.877 -6.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 21.866 -8.406 -4.572 1.00 0.00 H new ATOM 269 N THR A 59 18.937 -3.582 -9.704 1.00 0.00 N ATOM 270 CA THR A 59 17.775 -3.706 -10.568 1.00 0.00 C ATOM 271 C THR A 59 16.952 -4.936 -10.179 1.00 0.00 C ATOM 272 O THR A 59 16.181 -4.894 -9.222 1.00 0.00 O ATOM 273 CB THR A 59 18.263 -3.734 -12.017 1.00 0.00 C ATOM 274 OG1 THR A 59 18.440 -2.360 -12.351 1.00 0.00 O ATOM 275 CG2 THR A 59 17.187 -4.220 -12.989 1.00 0.00 C ATOM 0 H THR A 59 19.818 -3.424 -10.194 1.00 0.00 H new ATOM 0 HA THR A 59 17.104 -2.855 -10.454 1.00 0.00 H new ATOM 0 HB THR A 59 19.137 -4.381 -12.092 1.00 0.00 H new ATOM 0 HG1 THR A 59 18.757 -2.286 -13.275 1.00 0.00 H new ATOM 0 HG21 THR A 59 17.586 -4.220 -14.003 1.00 0.00 H new ATOM 0 HG22 THR A 59 16.882 -5.231 -12.719 1.00 0.00 H new ATOM 0 HG23 THR A 59 16.324 -3.555 -12.939 1.00 0.00 H new ATOM 283 N CYS A 60 17.144 -6.001 -10.943 1.00 0.00 N ATOM 284 CA CYS A 60 16.429 -7.242 -10.691 1.00 0.00 C ATOM 285 C CYS A 60 16.864 -8.268 -11.738 1.00 0.00 C ATOM 286 O CYS A 60 16.180 -8.467 -12.740 1.00 0.00 O ATOM 287 CB CYS A 60 14.913 -7.030 -10.694 1.00 0.00 C ATOM 288 SG CYS A 60 13.950 -8.372 -9.906 1.00 0.00 S ATOM 0 H CYS A 60 17.784 -6.031 -11.737 1.00 0.00 H new ATOM 0 HA CYS A 60 16.677 -7.613 -9.696 1.00 0.00 H new ATOM 0 HB2 CYS A 60 14.690 -6.093 -10.183 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.578 -6.918 -11.725 1.00 0.00 H new ATOM 293 N ASP A 61 18.001 -8.894 -11.468 1.00 0.00 N ATOM 294 CA ASP A 61 18.536 -9.896 -12.375 1.00 0.00 C ATOM 295 C ASP A 61 18.770 -11.199 -11.607 1.00 0.00 C ATOM 296 O ASP A 61 18.293 -11.355 -10.484 1.00 0.00 O ATOM 297 CB ASP A 61 19.876 -9.447 -12.963 1.00 0.00 C ATOM 298 CG ASP A 61 20.998 -9.252 -11.941 1.00 0.00 C ATOM 299 OD1 ASP A 61 20.768 -8.480 -10.985 1.00 0.00 O ATOM 300 OD2 ASP A 61 22.060 -9.879 -12.140 1.00 0.00 O ATOM 0 H ASP A 61 18.566 -8.727 -10.635 1.00 0.00 H new ATOM 0 HA ASP A 61 17.817 -10.039 -13.182 1.00 0.00 H new ATOM 0 HB2 ASP A 61 20.199 -10.185 -13.698 1.00 0.00 H new ATOM 0 HB3 ASP A 61 19.725 -8.509 -13.498 1.00 0.00 H new ATOM 305 N THR A 62 19.504 -12.100 -12.243 1.00 0.00 N ATOM 306 CA THR A 62 19.806 -13.384 -11.634 1.00 0.00 C ATOM 307 C THR A 62 20.503 -13.184 -10.287 1.00 0.00 C ATOM 308 O THR A 62 20.612 -14.120 -9.496 1.00 0.00 O ATOM 309 CB THR A 62 20.634 -14.197 -12.632 1.00 0.00 C ATOM 310 OG1 THR A 62 19.717 -15.163 -13.137 1.00 0.00 O ATOM 311 CG2 THR A 62 21.718 -15.033 -11.949 1.00 0.00 C ATOM 0 H THR A 62 19.898 -11.966 -13.174 1.00 0.00 H new ATOM 0 HA THR A 62 18.896 -13.942 -11.414 1.00 0.00 H new ATOM 0 HB THR A 62 21.096 -13.524 -13.354 1.00 0.00 H new ATOM 0 HG1 THR A 62 20.170 -15.733 -13.793 1.00 0.00 H new ATOM 0 HG21 THR A 62 22.276 -15.590 -12.702 1.00 0.00 H new ATOM 0 HG22 THR A 62 22.397 -14.375 -11.407 1.00 0.00 H new ATOM 0 HG23 THR A 62 21.254 -15.730 -11.251 1.00 0.00 H new ATOM 319 N SER A 63 20.957 -11.959 -10.068 1.00 0.00 N ATOM 320 CA SER A 63 21.640 -11.625 -8.830 1.00 0.00 C ATOM 321 C SER A 63 20.715 -10.809 -7.925 1.00 0.00 C ATOM 322 O SER A 63 21.178 -10.113 -7.023 1.00 0.00 O ATOM 323 CB SER A 63 22.930 -10.849 -9.105 1.00 0.00 C ATOM 324 OG SER A 63 23.854 -10.949 -8.025 1.00 0.00 O ATOM 0 H SER A 63 20.865 -11.186 -10.727 1.00 0.00 H new ATOM 0 HA SER A 63 21.906 -12.554 -8.325 1.00 0.00 H new ATOM 0 HB2 SER A 63 23.394 -11.228 -10.015 1.00 0.00 H new ATOM 0 HB3 SER A 63 22.691 -9.800 -9.282 1.00 0.00 H new ATOM 0 HG SER A 63 23.399 -10.733 -7.184 1.00 0.00 H new ATOM 330 N CYS A 64 19.423 -10.923 -8.197 1.00 0.00 N ATOM 331 CA CYS A 64 18.428 -10.205 -7.418 1.00 0.00 C ATOM 332 C CYS A 64 17.326 -11.190 -7.023 1.00 0.00 C ATOM 333 O CYS A 64 17.273 -11.691 -5.903 1.00 0.00 O ATOM 334 CB CYS A 64 17.871 -9.002 -8.183 1.00 0.00 C ATOM 335 SG CYS A 64 17.053 -7.743 -7.139 1.00 0.00 S ATOM 0 H CYS A 64 19.042 -11.502 -8.946 1.00 0.00 H new ATOM 0 HA CYS A 64 18.890 -9.798 -6.519 1.00 0.00 H new ATOM 0 HB2 CYS A 64 18.686 -8.527 -8.729 1.00 0.00 H new ATOM 0 HB3 CYS A 64 17.156 -9.360 -8.924 1.00 0.00 H new ATOM 340 N CYS A 65 16.437 -11.457 -7.983 1.00 0.00 N ATOM 341 CA CYS A 65 15.331 -12.371 -7.774 1.00 0.00 C ATOM 342 C CYS A 65 15.361 -13.459 -8.836 1.00 0.00 C ATOM 343 O CYS A 65 14.847 -14.548 -8.583 1.00 0.00 O ATOM 344 CB CYS A 65 14.017 -11.597 -7.826 1.00 0.00 C ATOM 345 SG CYS A 65 14.040 -10.325 -6.538 1.00 0.00 S ATOM 0 H CYS A 65 16.470 -11.046 -8.916 1.00 0.00 H new ATOM 0 HA CYS A 65 15.419 -12.842 -6.795 1.00 0.00 H new ATOM 0 HB2 CYS A 65 13.887 -11.139 -8.807 1.00 0.00 H new ATOM 0 HB3 CYS A 65 13.175 -12.272 -7.675 1.00 0.00 H new ATOM 350 N GLN A 66 15.950 -13.156 -9.983 1.00 0.00 N ATOM 351 CA GLN A 66 16.031 -14.126 -11.063 1.00 0.00 C ATOM 352 C GLN A 66 17.060 -15.208 -10.728 1.00 0.00 C ATOM 353 O GLN A 66 17.183 -16.197 -11.450 1.00 0.00 O ATOM 354 CB GLN A 66 16.366 -13.443 -12.389 1.00 0.00 C ATOM 355 CG GLN A 66 15.534 -12.172 -12.577 1.00 0.00 C ATOM 356 CD GLN A 66 14.038 -12.478 -12.483 1.00 0.00 C ATOM 357 OE1 GLN A 66 13.525 -13.396 -13.102 1.00 0.00 O ATOM 358 NE2 GLN A 66 13.368 -11.659 -11.677 1.00 0.00 N ATOM 0 H GLN A 66 16.376 -12.252 -10.189 1.00 0.00 H new ATOM 0 HA GLN A 66 15.056 -14.601 -11.173 1.00 0.00 H new ATOM 0 HB2 GLN A 66 17.427 -13.195 -12.416 1.00 0.00 H new ATOM 0 HB3 GLN A 66 16.178 -14.130 -13.214 1.00 0.00 H new ATOM 0 HG2 GLN A 66 15.807 -11.439 -11.818 1.00 0.00 H new ATOM 0 HG3 GLN A 66 15.758 -11.727 -13.546 1.00 0.00 H new ATOM 0 HE21 GLN A 66 13.859 -10.910 -11.188 1.00 0.00 H new ATOM 0 HE22 GLN A 66 12.363 -11.780 -11.548 1.00 0.00 H new TER 367 GLN A 66 HETATM 368 CD CD A 101 10.255 -6.164 -4.390 1.00 0.00 CD HETATM 369 CD CD A 102 11.489 -9.781 -6.258 1.00 0.00 CD HETATM 370 CD CD A 103 11.227 -6.386 -8.157 1.00 0.00 CD HETATM 371 CD CD A 104 14.827 -8.068 -7.557 1.00 0.00 CD