USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=9 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 28:sc= 0.926 USER MOD Single : A 44 SER OG : rot -60:sc= 0.0791 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -151:sc= -0.746 (180deg=-1.98!) 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+ -153:sc= 0.756 (180deg=0.344) 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= 0.0368 USER MOD Single : A 66 GLN : amide:sc= -3.68! C(o=-3.7!,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 37 1.439 -4.195 -3.342 1.00 0.00 N ATOM 2 CA SER A 37 2.415 -4.556 -4.357 1.00 0.00 C ATOM 3 C SER A 37 3.796 -4.026 -3.966 1.00 0.00 C ATOM 4 O SER A 37 4.018 -2.816 -3.944 1.00 0.00 O ATOM 5 CB SER A 37 2.009 -4.015 -5.729 1.00 0.00 C ATOM 6 OG SER A 37 2.044 -2.592 -5.775 1.00 0.00 O ATOM 0 HA SER A 37 2.454 -5.643 -4.422 1.00 0.00 H new ATOM 0 HB2 SER A 37 2.677 -4.418 -6.490 1.00 0.00 H new ATOM 0 HB3 SER A 37 1.004 -4.361 -5.972 1.00 0.00 H new ATOM 0 HG SER A 37 2.708 -2.260 -5.135 1.00 0.00 H new ATOM 12 N CYS A 38 4.689 -4.958 -3.667 1.00 0.00 N ATOM 13 CA CYS A 38 6.043 -4.600 -3.278 1.00 0.00 C ATOM 14 C CYS A 38 6.617 -3.664 -4.342 1.00 0.00 C ATOM 15 O CYS A 38 6.752 -2.459 -4.145 1.00 0.00 O ATOM 16 CB CYS A 38 6.919 -5.838 -3.074 1.00 0.00 C ATOM 17 SG CYS A 38 8.582 -5.498 -2.390 1.00 0.00 S ATOM 0 H CYS A 38 4.502 -5.960 -3.686 1.00 0.00 H new ATOM 0 HA CYS A 38 6.024 -4.087 -2.317 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.401 -6.526 -2.406 1.00 0.00 H new ATOM 0 HB3 CYS A 38 7.032 -6.347 -4.031 1.00 0.00 H new ATOM 22 N CYS A 39 6.956 -4.254 -5.491 1.00 0.00 N ATOM 23 CA CYS A 39 7.512 -3.511 -6.603 1.00 0.00 C ATOM 24 C CYS A 39 6.884 -3.991 -7.903 1.00 0.00 C ATOM 25 O CYS A 39 6.602 -5.182 -8.020 1.00 0.00 O ATOM 26 CB CYS A 39 9.026 -3.696 -6.631 1.00 0.00 C ATOM 27 SG CYS A 39 9.398 -5.463 -6.528 1.00 0.00 S ATOM 0 H CYS A 39 6.850 -5.253 -5.667 1.00 0.00 H new ATOM 0 HA CYS A 39 7.293 -2.450 -6.486 1.00 0.00 H new ATOM 0 HB2 CYS A 39 9.441 -3.276 -7.547 1.00 0.00 H new ATOM 0 HB3 CYS A 39 9.487 -3.164 -5.799 1.00 0.00 H new ATOM 32 N PRO A 40 6.673 -3.051 -8.864 1.00 0.00 N ATOM 33 CA PRO A 40 6.077 -3.407 -10.140 1.00 0.00 C ATOM 34 C PRO A 40 7.084 -4.140 -11.030 1.00 0.00 C ATOM 35 O PRO A 40 6.869 -4.278 -12.233 1.00 0.00 O ATOM 36 CB PRO A 40 5.606 -2.090 -10.736 1.00 0.00 C ATOM 37 CG PRO A 40 6.365 -1.002 -9.993 1.00 0.00 C ATOM 38 CD PRO A 40 6.993 -1.631 -8.760 1.00 0.00 C ATOM 0 HA PRO A 40 5.244 -4.102 -10.036 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.812 -2.049 -11.806 1.00 0.00 H new ATOM 0 HB3 PRO A 40 4.530 -1.969 -10.614 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.133 -0.567 -10.633 1.00 0.00 H new ATOM 0 HG3 PRO A 40 5.692 -0.193 -9.708 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.071 -1.469 -8.738 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.587 -1.200 -7.845 1.00 0.00 H new ATOM 46 N CYS A 41 8.161 -4.591 -10.402 1.00 0.00 N ATOM 47 CA CYS A 41 9.201 -5.305 -11.122 1.00 0.00 C ATOM 48 C CYS A 41 9.226 -6.750 -10.620 1.00 0.00 C ATOM 49 O CYS A 41 10.133 -7.511 -10.953 1.00 0.00 O ATOM 50 CB CYS A 41 10.563 -4.625 -10.970 1.00 0.00 C ATOM 51 SG CYS A 41 11.787 -5.569 -9.992 1.00 0.00 S ATOM 0 H CYS A 41 8.335 -4.476 -9.404 1.00 0.00 H new ATOM 0 HA CYS A 41 8.981 -5.295 -12.189 1.00 0.00 H new ATOM 0 HB2 CYS A 41 10.975 -4.442 -11.963 1.00 0.00 H new ATOM 0 HB3 CYS A 41 10.417 -3.652 -10.501 1.00 0.00 H new ATOM 56 N CYS A 42 8.218 -7.085 -9.828 1.00 0.00 N ATOM 57 CA CYS A 42 8.113 -8.426 -9.277 1.00 0.00 C ATOM 58 C CYS A 42 6.629 -8.773 -9.138 1.00 0.00 C ATOM 59 O CYS A 42 5.778 -7.885 -9.135 1.00 0.00 O ATOM 60 CB CYS A 42 8.855 -8.550 -7.944 1.00 0.00 C ATOM 61 SG CYS A 42 10.666 -8.773 -8.092 1.00 0.00 S ATOM 0 H CYS A 42 7.467 -6.451 -9.555 1.00 0.00 H new ATOM 0 HA CYS A 42 8.590 -9.137 -9.951 1.00 0.00 H new ATOM 0 HB2 CYS A 42 8.660 -7.656 -7.351 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.443 -9.395 -7.392 1.00 0.00 H new ATOM 66 N PRO A 43 6.359 -10.101 -9.023 1.00 0.00 N ATOM 67 CA PRO A 43 4.993 -10.576 -8.884 1.00 0.00 C ATOM 68 C PRO A 43 4.460 -10.310 -7.475 1.00 0.00 C ATOM 69 O PRO A 43 5.227 -9.998 -6.565 1.00 0.00 O ATOM 70 CB PRO A 43 5.055 -12.056 -9.225 1.00 0.00 C ATOM 71 CG PRO A 43 6.515 -12.455 -9.090 1.00 0.00 C ATOM 72 CD PRO A 43 7.341 -11.180 -9.021 1.00 0.00 C ATOM 0 HA PRO A 43 4.298 -10.057 -9.544 1.00 0.00 H new ATOM 0 HB2 PRO A 43 4.427 -12.639 -8.551 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.692 -12.239 -10.236 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.665 -13.056 -8.193 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.824 -13.065 -9.939 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.955 -11.155 -8.121 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.018 -11.101 -9.871 1.00 0.00 H new ATOM 80 N SER A 44 3.148 -10.443 -7.337 1.00 0.00 N ATOM 81 CA SER A 44 2.504 -10.220 -6.054 1.00 0.00 C ATOM 82 C SER A 44 2.888 -11.332 -5.076 1.00 0.00 C ATOM 83 O SER A 44 2.024 -12.053 -4.580 1.00 0.00 O ATOM 84 CB SER A 44 0.984 -10.149 -6.207 1.00 0.00 C ATOM 85 OG SER A 44 0.343 -9.755 -4.996 1.00 0.00 O ATOM 0 H SER A 44 2.514 -10.702 -8.093 1.00 0.00 H new ATOM 0 HA SER A 44 2.848 -9.264 -5.660 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.732 -9.442 -6.997 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.605 -11.123 -6.518 1.00 0.00 H new ATOM 0 HG SER A 44 0.549 -10.403 -4.291 1.00 0.00 H new ATOM 91 N GLY A 45 4.185 -11.437 -4.829 1.00 0.00 N ATOM 92 CA GLY A 45 4.695 -12.448 -3.919 1.00 0.00 C ATOM 93 C GLY A 45 6.220 -12.391 -3.832 1.00 0.00 C ATOM 94 O GLY A 45 6.772 -11.714 -2.965 1.00 0.00 O ATOM 0 H GLY A 45 4.899 -10.838 -5.244 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.265 -12.300 -2.928 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.384 -13.436 -4.257 1.00 0.00 H new ATOM 98 N CYS A 46 6.861 -13.109 -4.743 1.00 0.00 N ATOM 99 CA CYS A 46 8.313 -13.147 -4.780 1.00 0.00 C ATOM 100 C CYS A 46 8.823 -13.425 -3.365 1.00 0.00 C ATOM 101 O CYS A 46 8.875 -12.521 -2.531 1.00 0.00 O ATOM 102 CB CYS A 46 8.898 -11.856 -5.355 1.00 0.00 C ATOM 103 SG CYS A 46 10.677 -11.941 -5.778 1.00 0.00 S ATOM 0 H CYS A 46 6.401 -13.669 -5.461 1.00 0.00 H new ATOM 0 HA CYS A 46 8.642 -13.945 -5.446 1.00 0.00 H new ATOM 0 HB2 CYS A 46 8.338 -11.588 -6.251 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.749 -11.053 -4.633 1.00 0.00 H new ATOM 108 N THR A 47 9.186 -14.678 -3.136 1.00 0.00 N ATOM 109 CA THR A 47 9.691 -15.087 -1.836 1.00 0.00 C ATOM 110 C THR A 47 10.925 -14.265 -1.461 1.00 0.00 C ATOM 111 O THR A 47 11.274 -14.163 -0.285 1.00 0.00 O ATOM 112 CB THR A 47 9.955 -16.592 -1.882 1.00 0.00 C ATOM 113 OG1 THR A 47 9.002 -17.140 -0.976 1.00 0.00 O ATOM 114 CG2 THR A 47 11.307 -16.969 -1.274 1.00 0.00 C ATOM 0 H THR A 47 9.141 -15.425 -3.829 1.00 0.00 H new ATOM 0 HA THR A 47 8.960 -14.895 -1.050 1.00 0.00 H new ATOM 0 HB THR A 47 9.914 -16.935 -2.916 1.00 0.00 H new ATOM 0 HG1 THR A 47 9.102 -18.114 -0.946 1.00 0.00 H new ATOM 0 HG21 THR A 47 11.444 -18.049 -1.332 1.00 0.00 H new ATOM 0 HG22 THR A 47 12.105 -16.472 -1.825 1.00 0.00 H new ATOM 0 HG23 THR A 47 11.337 -16.655 -0.231 1.00 0.00 H new ATOM 122 N LYS A 48 11.553 -13.698 -2.481 1.00 0.00 N ATOM 123 CA LYS A 48 12.740 -12.888 -2.274 1.00 0.00 C ATOM 124 C LYS A 48 12.339 -11.558 -1.631 1.00 0.00 C ATOM 125 O LYS A 48 12.930 -11.103 -0.655 1.00 0.00 O ATOM 126 CB LYS A 48 13.517 -12.730 -3.582 1.00 0.00 C ATOM 127 CG LYS A 48 14.180 -14.048 -3.989 1.00 0.00 C ATOM 128 CD LYS A 48 13.661 -14.526 -5.347 1.00 0.00 C ATOM 129 CE LYS A 48 14.584 -15.591 -5.941 1.00 0.00 C ATOM 130 NZ LYS A 48 16.001 -15.195 -5.785 1.00 0.00 N ATOM 0 H LYS A 48 11.261 -13.784 -3.454 1.00 0.00 H new ATOM 0 HA LYS A 48 13.423 -13.383 -1.584 1.00 0.00 H new ATOM 0 HB2 LYS A 48 12.843 -12.399 -4.372 1.00 0.00 H new ATOM 0 HB3 LYS A 48 14.277 -11.957 -3.467 1.00 0.00 H new ATOM 0 HG2 LYS A 48 15.261 -13.917 -4.035 1.00 0.00 H new ATOM 0 HG3 LYS A 48 13.983 -14.807 -3.232 1.00 0.00 H new ATOM 0 HD2 LYS A 48 12.656 -14.932 -5.234 1.00 0.00 H new ATOM 0 HD3 LYS A 48 13.588 -13.680 -6.031 1.00 0.00 H new ATOM 0 HE2 LYS A 48 14.411 -16.547 -5.447 1.00 0.00 H new ATOM 0 HE3 LYS A 48 14.354 -15.732 -6.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 16.563 -15.604 -6.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 16.077 -14.158 -5.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 16.361 -15.544 -4.874 1.00 0.00 H new ATOM 144 N CYS A 49 11.307 -10.940 -2.211 1.00 0.00 N ATOM 145 CA CYS A 49 10.801 -9.672 -1.725 1.00 0.00 C ATOM 146 C CYS A 49 9.869 -9.914 -0.547 1.00 0.00 C ATOM 147 O CYS A 49 9.446 -8.944 0.082 1.00 0.00 O ATOM 148 CB CYS A 49 10.072 -8.950 -2.854 1.00 0.00 C ATOM 149 SG CYS A 49 11.301 -8.205 -3.955 1.00 0.00 S ATOM 0 H CYS A 49 10.809 -11.307 -3.022 1.00 0.00 H new ATOM 0 HA CYS A 49 11.628 -9.046 -1.389 1.00 0.00 H new ATOM 0 HB2 CYS A 49 9.444 -9.649 -3.406 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.413 -8.182 -2.448 1.00 0.00 H new ATOM 154 N ALA A 50 9.569 -11.175 -0.274 1.00 0.00 N ATOM 155 CA ALA A 50 8.687 -11.512 0.831 1.00 0.00 C ATOM 156 C ALA A 50 9.266 -10.950 2.130 1.00 0.00 C ATOM 157 O ALA A 50 8.522 -10.578 3.036 1.00 0.00 O ATOM 158 CB ALA A 50 8.494 -13.028 0.885 1.00 0.00 C ATOM 0 H ALA A 50 9.921 -11.976 -0.799 1.00 0.00 H new ATOM 0 HA ALA A 50 7.704 -11.063 0.689 1.00 0.00 H new ATOM 0 HB1 ALA A 50 7.833 -13.281 1.714 1.00 0.00 H new ATOM 0 HB2 ALA A 50 8.052 -13.372 -0.050 1.00 0.00 H new ATOM 0 HB3 ALA A 50 9.459 -13.513 1.030 1.00 0.00 H new ATOM 164 N SER A 51 10.589 -10.908 2.181 1.00 0.00 N ATOM 165 CA SER A 51 11.277 -10.398 3.355 1.00 0.00 C ATOM 166 C SER A 51 11.398 -8.876 3.271 1.00 0.00 C ATOM 167 O SER A 51 11.945 -8.242 4.173 1.00 0.00 O ATOM 168 CB SER A 51 12.661 -11.034 3.502 1.00 0.00 C ATOM 169 OG SER A 51 12.888 -11.520 4.821 1.00 0.00 O ATOM 0 H SER A 51 11.203 -11.219 1.428 1.00 0.00 H new ATOM 0 HA SER A 51 10.691 -10.661 4.236 1.00 0.00 H new ATOM 0 HB2 SER A 51 12.760 -11.855 2.791 1.00 0.00 H new ATOM 0 HB3 SER A 51 13.426 -10.300 3.250 1.00 0.00 H new ATOM 0 HG SER A 51 13.781 -11.920 4.873 1.00 0.00 H new ATOM 175 N GLY A 52 10.879 -8.332 2.180 1.00 0.00 N ATOM 176 CA GLY A 52 10.922 -6.896 1.967 1.00 0.00 C ATOM 177 C GLY A 52 11.014 -6.565 0.476 1.00 0.00 C ATOM 178 O GLY A 52 9.996 -6.466 -0.206 1.00 0.00 O ATOM 0 H GLY A 52 10.426 -8.860 1.434 1.00 0.00 H new ATOM 0 HA2 GLY A 52 10.030 -6.435 2.391 1.00 0.00 H new ATOM 0 HA3 GLY A 52 11.779 -6.473 2.491 1.00 0.00 H new ATOM 182 N CYS A 53 12.245 -6.404 0.013 1.00 0.00 N ATOM 183 CA CYS A 53 12.484 -6.087 -1.385 1.00 0.00 C ATOM 184 C CYS A 53 13.987 -6.186 -1.650 1.00 0.00 C ATOM 185 O CYS A 53 14.764 -5.375 -1.149 1.00 0.00 O ATOM 186 CB CYS A 53 11.928 -4.711 -1.756 1.00 0.00 C ATOM 187 SG CYS A 53 12.088 -4.270 -3.525 1.00 0.00 S ATOM 0 H CYS A 53 13.088 -6.487 0.581 1.00 0.00 H new ATOM 0 HA CYS A 53 11.957 -6.801 -2.018 1.00 0.00 H new ATOM 0 HB2 CYS A 53 10.874 -4.674 -1.481 1.00 0.00 H new ATOM 0 HB3 CYS A 53 12.439 -3.955 -1.160 1.00 0.00 H new ATOM 192 N VAL A 54 14.353 -7.188 -2.437 1.00 0.00 N ATOM 193 CA VAL A 54 15.749 -7.403 -2.774 1.00 0.00 C ATOM 194 C VAL A 54 16.121 -6.525 -3.971 1.00 0.00 C ATOM 195 O VAL A 54 17.251 -6.529 -4.453 1.00 0.00 O ATOM 196 CB VAL A 54 16.004 -8.892 -3.023 1.00 0.00 C ATOM 197 CG1 VAL A 54 14.932 -9.751 -2.349 1.00 0.00 C ATOM 198 CG2 VAL A 54 16.086 -9.191 -4.521 1.00 0.00 C ATOM 0 H VAL A 54 13.706 -7.860 -2.851 1.00 0.00 H new ATOM 0 HA VAL A 54 16.392 -7.111 -1.944 1.00 0.00 H new ATOM 0 HB VAL A 54 16.966 -9.147 -2.578 1.00 0.00 H new ATOM 0 HG11 VAL A 54 15.136 -10.804 -2.541 1.00 0.00 H new ATOM 0 HG12 VAL A 54 14.943 -9.569 -1.274 1.00 0.00 H new ATOM 0 HG13 VAL A 54 13.952 -9.492 -2.751 1.00 0.00 H new ATOM 0 HG21 VAL A 54 16.268 -10.255 -4.670 1.00 0.00 H new ATOM 0 HG22 VAL A 54 15.147 -8.913 -5.000 1.00 0.00 H new ATOM 0 HG23 VAL A 54 16.902 -8.618 -4.962 1.00 0.00 H new ATOM 208 N CYS A 55 15.131 -5.763 -4.441 1.00 0.00 N ATOM 209 CA CYS A 55 15.318 -4.872 -5.569 1.00 0.00 C ATOM 210 C CYS A 55 15.814 -3.520 -5.074 1.00 0.00 C ATOM 211 O CYS A 55 16.227 -2.704 -5.895 1.00 0.00 O ATOM 212 CB CYS A 55 14.000 -4.723 -6.322 1.00 0.00 C ATOM 213 SG CYS A 55 13.185 -6.338 -6.389 1.00 0.00 S ATOM 0 H CYS A 55 14.189 -5.751 -4.049 1.00 0.00 H new ATOM 0 HA CYS A 55 16.063 -5.286 -6.249 1.00 0.00 H new ATOM 0 HB2 CYS A 55 13.359 -3.997 -5.822 1.00 0.00 H new ATOM 0 HB3 CYS A 55 14.181 -4.349 -7.330 1.00 0.00 H new ATOM 218 N LYS A 56 15.764 -3.310 -3.767 1.00 0.00 N ATOM 219 CA LYS A 56 16.212 -2.053 -3.193 1.00 0.00 C ATOM 220 C LYS A 56 17.700 -1.860 -3.496 1.00 0.00 C ATOM 221 O LYS A 56 18.164 -0.733 -3.654 1.00 0.00 O ATOM 222 CB LYS A 56 15.875 -1.993 -1.701 1.00 0.00 C ATOM 223 CG LYS A 56 15.357 -0.608 -1.311 1.00 0.00 C ATOM 224 CD LYS A 56 15.840 -0.216 0.087 1.00 0.00 C ATOM 225 CE LYS A 56 15.745 1.297 0.295 1.00 0.00 C ATOM 226 NZ LYS A 56 16.918 1.790 1.051 1.00 0.00 N ATOM 0 H LYS A 56 15.420 -3.990 -3.089 1.00 0.00 H new ATOM 0 HA LYS A 56 15.682 -1.217 -3.649 1.00 0.00 H new ATOM 0 HB2 LYS A 56 15.124 -2.746 -1.464 1.00 0.00 H new ATOM 0 HB3 LYS A 56 16.762 -2.232 -1.114 1.00 0.00 H new ATOM 0 HG2 LYS A 56 15.698 0.130 -2.038 1.00 0.00 H new ATOM 0 HG3 LYS A 56 14.267 -0.602 -1.338 1.00 0.00 H new ATOM 0 HD2 LYS A 56 15.241 -0.729 0.840 1.00 0.00 H new ATOM 0 HD3 LYS A 56 16.871 -0.542 0.224 1.00 0.00 H new ATOM 0 HE2 LYS A 56 15.689 1.800 -0.670 1.00 0.00 H new ATOM 0 HE3 LYS A 56 14.829 1.539 0.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 16.838 2.818 1.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 16.954 1.323 1.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 17.787 1.576 0.522 1.00 0.00 H new ATOM 240 N GLY A 57 18.406 -2.979 -3.567 1.00 0.00 N ATOM 241 CA GLY A 57 19.831 -2.949 -3.847 1.00 0.00 C ATOM 242 C GLY A 57 20.091 -2.756 -5.343 1.00 0.00 C ATOM 243 O GLY A 57 20.216 -1.628 -5.814 1.00 0.00 O ATOM 0 H GLY A 57 18.017 -3.913 -3.435 1.00 0.00 H new ATOM 0 HA2 GLY A 57 20.299 -2.140 -3.285 1.00 0.00 H new ATOM 0 HA3 GLY A 57 20.291 -3.878 -3.511 1.00 0.00 H new ATOM 247 N LYS A 58 20.166 -3.876 -6.047 1.00 0.00 N ATOM 248 CA LYS A 58 20.410 -3.845 -7.479 1.00 0.00 C ATOM 249 C LYS A 58 19.071 -3.794 -8.218 1.00 0.00 C ATOM 250 O LYS A 58 18.012 -3.774 -7.592 1.00 0.00 O ATOM 251 CB LYS A 58 21.299 -5.017 -7.897 1.00 0.00 C ATOM 252 CG LYS A 58 20.549 -6.346 -7.775 1.00 0.00 C ATOM 253 CD LYS A 58 21.329 -7.339 -6.911 1.00 0.00 C ATOM 254 CE LYS A 58 20.831 -7.317 -5.465 1.00 0.00 C ATOM 255 NZ LYS A 58 21.189 -8.576 -4.774 1.00 0.00 N ATOM 0 H LYS A 58 20.062 -4.811 -5.652 1.00 0.00 H new ATOM 0 HA LYS A 58 20.961 -2.945 -7.753 1.00 0.00 H new ATOM 0 HB2 LYS A 58 21.632 -4.877 -8.925 1.00 0.00 H new ATOM 0 HB3 LYS A 58 22.192 -5.041 -7.273 1.00 0.00 H new ATOM 0 HG2 LYS A 58 19.565 -6.174 -7.339 1.00 0.00 H new ATOM 0 HG3 LYS A 58 20.388 -6.769 -8.767 1.00 0.00 H new ATOM 0 HD2 LYS A 58 21.224 -8.344 -7.320 1.00 0.00 H new ATOM 0 HD3 LYS A 58 22.391 -7.094 -6.937 1.00 0.00 H new ATOM 0 HE2 LYS A 58 21.267 -6.469 -4.937 1.00 0.00 H new ATOM 0 HE3 LYS A 58 19.750 -7.181 -5.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 20.505 -8.761 -4.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 21.171 -9.363 -5.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 22.143 -8.490 -4.369 1.00 0.00 H new ATOM 269 N THR A 59 19.161 -3.775 -9.540 1.00 0.00 N ATOM 270 CA THR A 59 17.971 -3.727 -10.371 1.00 0.00 C ATOM 271 C THR A 59 17.062 -4.921 -10.071 1.00 0.00 C ATOM 272 O THR A 59 16.239 -4.865 -9.158 1.00 0.00 O ATOM 273 CB THR A 59 18.417 -3.655 -11.833 1.00 0.00 C ATOM 274 OG1 THR A 59 18.530 -2.260 -12.093 1.00 0.00 O ATOM 275 CG2 THR A 59 17.331 -4.129 -12.801 1.00 0.00 C ATOM 0 H THR A 59 20.041 -3.792 -10.056 1.00 0.00 H new ATOM 0 HA THR A 59 17.374 -2.841 -10.155 1.00 0.00 H new ATOM 0 HB THR A 59 19.313 -4.261 -11.969 1.00 0.00 H new ATOM 0 HG1 THR A 59 18.817 -2.122 -13.020 1.00 0.00 H new ATOM 0 HG21 THR A 59 17.699 -4.057 -13.824 1.00 0.00 H new ATOM 0 HG22 THR A 59 17.073 -5.165 -12.580 1.00 0.00 H new ATOM 0 HG23 THR A 59 16.446 -3.503 -12.689 1.00 0.00 H new ATOM 283 N CYS A 60 17.243 -5.973 -10.856 1.00 0.00 N ATOM 284 CA CYS A 60 16.450 -7.179 -10.684 1.00 0.00 C ATOM 285 C CYS A 60 16.888 -8.196 -11.741 1.00 0.00 C ATOM 286 O CYS A 60 16.222 -8.363 -12.761 1.00 0.00 O ATOM 287 CB CYS A 60 14.949 -6.885 -10.764 1.00 0.00 C ATOM 288 SG CYS A 60 13.889 -8.055 -9.839 1.00 0.00 S ATOM 0 H CYS A 60 17.926 -6.016 -11.612 1.00 0.00 H new ATOM 0 HA CYS A 60 16.621 -7.592 -9.690 1.00 0.00 H new ATOM 0 HB2 CYS A 60 14.769 -5.878 -10.387 1.00 0.00 H new ATOM 0 HB3 CYS A 60 14.647 -6.892 -11.811 1.00 0.00 H new ATOM 293 N ASP A 61 18.006 -8.848 -11.458 1.00 0.00 N ATOM 294 CA ASP A 61 18.542 -9.844 -12.371 1.00 0.00 C ATOM 295 C ASP A 61 18.618 -11.195 -11.656 1.00 0.00 C ATOM 296 O ASP A 61 18.079 -11.355 -10.563 1.00 0.00 O ATOM 297 CB ASP A 61 19.954 -9.470 -12.828 1.00 0.00 C ATOM 298 CG ASP A 61 20.993 -9.378 -11.709 1.00 0.00 C ATOM 299 OD1 ASP A 61 20.837 -8.470 -10.863 1.00 0.00 O ATOM 300 OD2 ASP A 61 21.919 -10.217 -11.724 1.00 0.00 O ATOM 0 H ASP A 61 18.555 -8.706 -10.610 1.00 0.00 H new ATOM 0 HA ASP A 61 17.885 -9.895 -13.239 1.00 0.00 H new ATOM 0 HB2 ASP A 61 20.291 -10.207 -13.556 1.00 0.00 H new ATOM 0 HB3 ASP A 61 19.911 -8.510 -13.343 1.00 0.00 H new ATOM 305 N THR A 62 19.294 -12.133 -12.304 1.00 0.00 N ATOM 306 CA THR A 62 19.448 -13.465 -11.745 1.00 0.00 C ATOM 307 C THR A 62 20.126 -13.393 -10.375 1.00 0.00 C ATOM 308 O THR A 62 20.125 -14.368 -9.625 1.00 0.00 O ATOM 309 CB THR A 62 20.214 -14.319 -12.758 1.00 0.00 C ATOM 310 OG1 THR A 62 19.236 -15.228 -13.256 1.00 0.00 O ATOM 311 CG2 THR A 62 21.258 -15.219 -12.094 1.00 0.00 C ATOM 0 H THR A 62 19.741 -11.997 -13.211 1.00 0.00 H new ATOM 0 HA THR A 62 18.480 -13.934 -11.570 1.00 0.00 H new ATOM 0 HB THR A 62 20.704 -13.670 -13.483 1.00 0.00 H new ATOM 0 HG1 THR A 62 19.647 -15.819 -13.921 1.00 0.00 H new ATOM 0 HG21 THR A 62 21.773 -15.803 -12.857 1.00 0.00 H new ATOM 0 HG22 THR A 62 21.981 -14.604 -11.559 1.00 0.00 H new ATOM 0 HG23 THR A 62 20.765 -15.892 -11.393 1.00 0.00 H new ATOM 319 N SER A 63 20.690 -12.228 -10.090 1.00 0.00 N ATOM 320 CA SER A 63 21.371 -12.016 -8.825 1.00 0.00 C ATOM 321 C SER A 63 20.517 -11.132 -7.913 1.00 0.00 C ATOM 322 O SER A 63 21.033 -10.510 -6.986 1.00 0.00 O ATOM 323 CB SER A 63 22.748 -11.384 -9.039 1.00 0.00 C ATOM 324 OG SER A 63 23.619 -11.614 -7.934 1.00 0.00 O ATOM 0 H SER A 63 20.689 -11.421 -10.714 1.00 0.00 H new ATOM 0 HA SER A 63 21.517 -12.985 -8.349 1.00 0.00 H new ATOM 0 HB2 SER A 63 23.197 -11.791 -9.945 1.00 0.00 H new ATOM 0 HB3 SER A 63 22.634 -10.311 -9.194 1.00 0.00 H new ATOM 0 HG SER A 63 23.169 -11.354 -7.103 1.00 0.00 H new ATOM 330 N CYS A 64 19.226 -11.106 -8.208 1.00 0.00 N ATOM 331 CA CYS A 64 18.296 -10.309 -7.427 1.00 0.00 C ATOM 332 C CYS A 64 17.111 -11.195 -7.039 1.00 0.00 C ATOM 333 O CYS A 64 16.976 -11.640 -5.902 1.00 0.00 O ATOM 334 CB CYS A 64 17.848 -9.057 -8.184 1.00 0.00 C ATOM 335 SG CYS A 64 17.059 -7.772 -7.147 1.00 0.00 S ATOM 0 H CYS A 64 18.802 -11.624 -8.977 1.00 0.00 H new ATOM 0 HA CYS A 64 18.791 -9.950 -6.525 1.00 0.00 H new ATOM 0 HB2 CYS A 64 18.715 -8.621 -8.681 1.00 0.00 H new ATOM 0 HB3 CYS A 64 17.148 -9.353 -8.965 1.00 0.00 H new ATOM 340 N CYS A 65 16.245 -11.444 -8.025 1.00 0.00 N ATOM 341 CA CYS A 65 15.071 -12.269 -7.826 1.00 0.00 C ATOM 342 C CYS A 65 14.985 -13.311 -8.931 1.00 0.00 C ATOM 343 O CYS A 65 14.355 -14.346 -8.722 1.00 0.00 O ATOM 344 CB CYS A 65 13.826 -11.385 -7.816 1.00 0.00 C ATOM 345 SG CYS A 65 14.018 -10.126 -6.529 1.00 0.00 S ATOM 0 H CYS A 65 16.344 -11.079 -8.972 1.00 0.00 H new ATOM 0 HA CYS A 65 15.140 -12.786 -6.869 1.00 0.00 H new ATOM 0 HB2 CYS A 65 13.690 -10.913 -8.789 1.00 0.00 H new ATOM 0 HB3 CYS A 65 12.937 -11.987 -7.626 1.00 0.00 H new ATOM 350 N GLN A 66 15.606 -13.027 -10.067 1.00 0.00 N ATOM 351 CA GLN A 66 15.584 -13.954 -11.184 1.00 0.00 C ATOM 352 C GLN A 66 16.553 -15.112 -10.933 1.00 0.00 C ATOM 353 O GLN A 66 16.691 -15.575 -9.801 1.00 0.00 O ATOM 354 CB GLN A 66 15.914 -13.241 -12.497 1.00 0.00 C ATOM 355 CG GLN A 66 15.485 -11.772 -12.445 1.00 0.00 C ATOM 356 CD GLN A 66 14.093 -11.630 -11.827 1.00 0.00 C ATOM 357 OE1 GLN A 66 13.849 -10.796 -10.970 1.00 0.00 O ATOM 358 NE2 GLN A 66 13.196 -12.487 -12.307 1.00 0.00 N ATOM 0 H GLN A 66 16.128 -12.167 -10.237 1.00 0.00 H new ATOM 0 HA GLN A 66 14.576 -14.360 -11.272 1.00 0.00 H new ATOM 0 HB2 GLN A 66 16.985 -13.304 -12.691 1.00 0.00 H new ATOM 0 HB3 GLN A 66 15.410 -13.742 -13.324 1.00 0.00 H new ATOM 0 HG2 GLN A 66 16.206 -11.199 -11.862 1.00 0.00 H new ATOM 0 HG3 GLN A 66 15.485 -11.354 -13.451 1.00 0.00 H new ATOM 0 HE21 GLN A 66 13.466 -13.160 -13.024 1.00 0.00 H new ATOM 0 HE22 GLN A 66 12.238 -12.471 -11.958 1.00 0.00 H new TER 367 GLN A 66 HETATM 368 CD CD A 101 10.265 -6.036 -4.147 1.00 0.00 CD HETATM 369 CD CD A 102 11.488 -9.611 -6.132 1.00 0.00 CD HETATM 370 CD CD A 103 11.095 -6.196 -7.926 1.00 0.00 CD HETATM 371 CD CD A 104 14.798 -7.893 -7.604 1.00 0.00 CD