USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 172 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 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 179:sc= 1.08 (180deg=1.08) USER MOD Single : A 47 LYS NZ :NH3+ -156:sc= -0.295 (180deg=-0.865) USER MOD Single : A 52 LYS NZ :NH3+ -161:sc= 0.794 (180deg=-0.875!) USER MOD Single : A 63 LYS NZ :NH3+ 156:sc= 1.76! (180deg=-0.944!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 1.21 K(o=1.2,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 3.809 -4.949 8.084 1.00 0.00 N ATOM 2 CA LYS A 32 5.026 -4.392 8.668 1.00 0.00 C ATOM 3 C LYS A 32 5.021 -2.874 8.728 1.00 0.00 C ATOM 4 O LYS A 32 6.060 -2.268 8.972 1.00 0.00 O ATOM 5 CB LYS A 32 6.254 -4.922 7.912 1.00 0.00 C ATOM 6 CG LYS A 32 6.299 -6.454 7.802 1.00 0.00 C ATOM 7 CD LYS A 32 6.224 -7.123 9.182 1.00 0.00 C ATOM 8 CE LYS A 32 6.410 -8.639 9.049 1.00 0.00 C ATOM 9 NZ LYS A 32 6.293 -9.312 10.362 1.00 0.00 N ATOM 0 HA LYS A 32 5.072 -4.724 9.705 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.265 -4.494 6.909 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.157 -4.576 8.416 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.470 -6.799 7.184 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.218 -6.756 7.300 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.993 -6.711 9.836 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.262 -6.907 9.647 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.663 -9.041 8.364 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.387 -8.851 8.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.423 -10.337 10.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.022 -8.945 11.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.351 -9.128 10.764 1.00 0.00 H new ATOM 19 N SER A 33 3.846 -2.258 8.540 1.00 0.00 N ATOM 20 CA SER A 33 3.648 -0.809 8.622 1.00 0.00 C ATOM 21 C SER A 33 4.584 -0.160 7.634 1.00 0.00 C ATOM 22 O SER A 33 5.125 0.920 7.846 1.00 0.00 O ATOM 23 CB SER A 33 4.096 -0.406 10.009 1.00 0.00 C ATOM 24 OG SER A 33 3.355 0.686 10.515 1.00 0.00 O ATOM 0 H SER A 33 2.989 -2.767 8.322 1.00 0.00 H new ATOM 0 HA SER A 33 2.616 -0.522 8.420 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.993 -1.256 10.683 1.00 0.00 H new ATOM 0 HB3 SER A 33 5.154 -0.145 9.985 1.00 0.00 H new ATOM 0 HG SER A 33 3.677 0.912 11.413 1.00 0.00 H new ATOM 29 N CYS A 34 4.797 -0.905 6.560 1.00 0.00 N ATOM 30 CA CYS A 34 5.919 -0.757 5.680 1.00 0.00 C ATOM 31 C CYS A 34 6.032 0.573 4.920 1.00 0.00 C ATOM 32 O CYS A 34 6.960 0.746 4.133 1.00 0.00 O ATOM 33 CB CYS A 34 5.828 -1.909 4.653 1.00 0.00 C ATOM 34 SG CYS A 34 4.142 -2.001 3.967 1.00 0.00 S ATOM 0 H CYS A 34 4.164 -1.653 6.278 1.00 0.00 H new ATOM 0 HA CYS A 34 6.808 -0.777 6.311 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.548 -1.749 3.850 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.087 -2.854 5.130 1.00 0.00 H new ATOM 38 N CYS A 35 5.074 1.470 5.131 1.00 0.00 N ATOM 39 CA CYS A 35 4.812 2.619 4.268 1.00 0.00 C ATOM 40 C CYS A 35 4.423 3.925 4.960 1.00 0.00 C ATOM 41 O CYS A 35 4.519 4.093 6.170 1.00 0.00 O ATOM 42 CB CYS A 35 3.637 2.148 3.403 1.00 0.00 C ATOM 43 SG CYS A 35 4.236 1.462 1.866 1.00 0.00 S ATOM 0 H CYS A 35 4.441 1.417 5.929 1.00 0.00 H new ATOM 0 HA CYS A 35 5.731 2.880 3.744 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.057 1.399 3.942 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.968 2.984 3.200 1.00 0.00 H new ATOM 47 N SER A 36 3.946 4.852 4.121 1.00 0.00 N ATOM 48 CA SER A 36 3.260 6.075 4.518 1.00 0.00 C ATOM 49 C SER A 36 1.906 6.125 3.791 1.00 0.00 C ATOM 50 O SER A 36 0.865 6.362 4.394 1.00 0.00 O ATOM 51 CB SER A 36 4.156 7.290 4.237 1.00 0.00 C ATOM 52 OG SER A 36 4.474 7.927 5.458 1.00 0.00 O ATOM 0 H SER A 36 4.034 4.762 3.109 1.00 0.00 H new ATOM 0 HA SER A 36 3.060 6.093 5.589 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.068 6.975 3.730 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.646 7.987 3.572 1.00 0.00 H new ATOM 0 HG SER A 36 5.047 8.702 5.283 1.00 0.00 H new ATOM 57 N CYS A 37 1.917 5.795 2.491 1.00 0.00 N ATOM 58 CA CYS A 37 0.738 5.533 1.666 1.00 0.00 C ATOM 59 C CYS A 37 -0.158 4.375 2.152 1.00 0.00 C ATOM 60 O CYS A 37 -1.273 4.243 1.649 1.00 0.00 O ATOM 61 CB CYS A 37 1.121 5.296 0.186 1.00 0.00 C ATOM 62 SG CYS A 37 2.712 4.554 -0.171 1.00 0.00 S ATOM 0 H CYS A 37 2.787 5.701 1.968 1.00 0.00 H new ATOM 0 HA CYS A 37 0.145 6.442 1.763 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.352 4.665 -0.259 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.080 6.257 -0.326 1.00 0.00 H new ATOM 66 N CYS A 38 0.322 3.515 3.056 1.00 0.00 N ATOM 67 CA CYS A 38 -0.320 2.249 3.398 1.00 0.00 C ATOM 68 C CYS A 38 -0.091 1.863 4.866 1.00 0.00 C ATOM 69 O CYS A 38 1.004 2.104 5.372 1.00 0.00 O ATOM 70 CB CYS A 38 0.335 1.138 2.575 1.00 0.00 C ATOM 71 SG CYS A 38 0.401 1.363 0.795 1.00 0.00 S ATOM 0 H CYS A 38 1.182 3.685 3.577 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.386 2.365 3.205 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.355 1.007 2.937 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.197 0.209 2.778 1.00 0.00 H new ATOM 75 N PRO A 39 -1.043 1.174 5.515 1.00 0.00 N ATOM 76 CA PRO A 39 -0.851 0.600 6.832 1.00 0.00 C ATOM 77 C PRO A 39 -0.348 -0.840 6.812 1.00 0.00 C ATOM 78 O PRO A 39 -0.415 -1.565 5.820 1.00 0.00 O ATOM 79 CB PRO A 39 -2.256 0.536 7.428 1.00 0.00 C ATOM 80 CG PRO A 39 -3.132 0.262 6.215 1.00 0.00 C ATOM 81 CD PRO A 39 -2.425 1.007 5.098 1.00 0.00 C ATOM 0 HA PRO A 39 -0.117 1.199 7.372 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -2.342 -0.254 8.174 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.528 1.470 7.920 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.204 -0.805 6.004 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -4.148 0.628 6.362 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.482 0.448 4.164 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -2.895 1.974 4.920 1.00 0.00 H new ATOM 86 N ALA A 40 0.000 -1.280 8.016 1.00 0.00 N ATOM 87 CA ALA A 40 0.266 -2.642 8.443 1.00 0.00 C ATOM 88 C ALA A 40 -0.740 -3.735 8.032 1.00 0.00 C ATOM 89 O ALA A 40 -0.404 -4.911 8.147 1.00 0.00 O ATOM 90 CB ALA A 40 0.368 -2.546 9.965 1.00 0.00 C ATOM 0 H ALA A 40 0.113 -0.625 8.790 1.00 0.00 H new ATOM 0 HA ALA A 40 1.167 -2.984 7.933 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.569 -3.534 10.379 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.178 -1.868 10.233 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.571 -2.167 10.369 1.00 0.00 H new ATOM 96 N GLU A 41 -1.939 -3.392 7.549 1.00 0.00 N ATOM 97 CA GLU A 41 -2.922 -4.361 7.071 1.00 0.00 C ATOM 98 C GLU A 41 -2.917 -4.459 5.539 1.00 0.00 C ATOM 99 O GLU A 41 -3.652 -5.266 4.971 1.00 0.00 O ATOM 100 CB GLU A 41 -4.307 -4.012 7.636 1.00 0.00 C ATOM 101 CG GLU A 41 -4.773 -2.592 7.277 1.00 0.00 C ATOM 102 CD GLU A 41 -6.188 -2.299 7.757 1.00 0.00 C ATOM 103 OE1 GLU A 41 -6.433 -2.521 8.962 1.00 0.00 O ATOM 104 OE2 GLU A 41 -6.985 -1.843 6.912 1.00 0.00 O ATOM 0 H GLU A 41 -2.254 -2.424 7.480 1.00 0.00 H new ATOM 0 HA GLU A 41 -2.652 -5.352 7.434 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -5.036 -4.731 7.261 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -4.285 -4.116 8.721 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.087 -1.867 7.716 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.726 -2.461 6.196 1.00 0.00 H new ATOM 109 N CYS A 42 -2.096 -3.647 4.852 1.00 0.00 N ATOM 110 CA CYS A 42 -2.080 -3.580 3.397 1.00 0.00 C ATOM 111 C CYS A 42 -1.726 -4.897 2.659 1.00 0.00 C ATOM 112 O CYS A 42 -0.619 -5.062 2.142 1.00 0.00 O ATOM 113 CB CYS A 42 -1.178 -2.421 2.961 1.00 0.00 C ATOM 114 SG CYS A 42 -1.351 -2.250 1.167 1.00 0.00 S ATOM 0 H CYS A 42 -1.427 -3.021 5.299 1.00 0.00 H new ATOM 0 HA CYS A 42 -3.111 -3.402 3.092 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.467 -1.499 3.465 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.140 -2.619 3.230 1.00 0.00 H new ATOM 118 N GLU A 43 -2.705 -5.785 2.492 1.00 0.00 N ATOM 119 CA GLU A 43 -2.703 -6.994 1.654 1.00 0.00 C ATOM 120 C GLU A 43 -1.757 -6.955 0.444 1.00 0.00 C ATOM 121 O GLU A 43 -1.064 -7.922 0.135 1.00 0.00 O ATOM 122 CB GLU A 43 -4.113 -7.186 1.069 1.00 0.00 C ATOM 123 CG GLU A 43 -5.324 -7.115 2.013 1.00 0.00 C ATOM 124 CD GLU A 43 -6.611 -7.071 1.197 1.00 0.00 C ATOM 125 OE1 GLU A 43 -6.730 -6.105 0.406 1.00 0.00 O ATOM 126 OE2 GLU A 43 -7.419 -8.010 1.330 1.00 0.00 O ATOM 0 H GLU A 43 -3.595 -5.673 2.977 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.369 -7.793 2.316 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.254 -6.432 0.294 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.136 -8.158 0.576 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.332 -7.980 2.676 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.253 -6.230 2.645 1.00 0.00 H new ATOM 131 N LYS A 44 -1.799 -5.853 -0.306 1.00 0.00 N ATOM 132 CA LYS A 44 -1.090 -5.677 -1.552 1.00 0.00 C ATOM 133 C LYS A 44 0.409 -5.658 -1.277 1.00 0.00 C ATOM 134 O LYS A 44 1.202 -6.249 -2.005 1.00 0.00 O ATOM 135 CB LYS A 44 -1.586 -4.372 -2.158 1.00 0.00 C ATOM 136 CG LYS A 44 -3.090 -4.492 -2.449 1.00 0.00 C ATOM 137 CD LYS A 44 -3.969 -3.641 -1.516 1.00 0.00 C ATOM 138 CE LYS A 44 -5.439 -3.532 -1.953 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.207 -4.774 -1.728 1.00 0.00 N ATOM 0 H LYS A 44 -2.350 -5.036 -0.044 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.271 -6.491 -2.254 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.400 -3.545 -1.473 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -1.042 -4.153 -3.077 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.276 -4.195 -3.481 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.386 -5.537 -2.360 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.931 -4.067 -0.513 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.546 -2.638 -1.453 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.913 -2.716 -1.409 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.478 -3.275 -3.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.193 -4.631 -2.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -5.786 -5.548 -2.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.183 -5.019 -0.717 1.00 0.00 H new ATOM 149 N CYS A 45 0.774 -4.998 -0.179 1.00 0.00 N ATOM 150 CA CYS A 45 2.123 -4.889 0.325 1.00 0.00 C ATOM 151 C CYS A 45 2.523 -6.111 1.144 1.00 0.00 C ATOM 152 O CYS A 45 3.675 -6.526 1.072 1.00 0.00 O ATOM 153 CB CYS A 45 2.190 -3.632 1.175 1.00 0.00 C ATOM 154 SG CYS A 45 2.619 -2.182 0.187 1.00 0.00 S ATOM 0 H CYS A 45 0.098 -4.505 0.404 1.00 0.00 H new ATOM 0 HA CYS A 45 2.823 -4.834 -0.509 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.228 -3.470 1.662 1.00 0.00 H new ATOM 0 HB3 CYS A 45 2.929 -3.766 1.965 1.00 0.00 H new ATOM 158 N ALA A 46 1.588 -6.726 1.868 1.00 0.00 N ATOM 159 CA ALA A 46 1.815 -8.022 2.504 1.00 0.00 C ATOM 160 C ALA A 46 2.446 -9.044 1.540 1.00 0.00 C ATOM 161 O ALA A 46 3.105 -9.982 1.982 1.00 0.00 O ATOM 162 CB ALA A 46 0.508 -8.541 3.109 1.00 0.00 C ATOM 0 H ALA A 46 0.657 -6.342 2.029 1.00 0.00 H new ATOM 0 HA ALA A 46 2.538 -7.882 3.307 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.684 -9.507 3.581 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.146 -7.833 3.855 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.238 -8.653 2.322 1.00 0.00 H new ATOM 168 N LYS A 47 2.252 -8.862 0.224 1.00 0.00 N ATOM 169 CA LYS A 47 2.981 -9.582 -0.805 1.00 0.00 C ATOM 170 C LYS A 47 4.488 -9.271 -0.747 1.00 0.00 C ATOM 171 O LYS A 47 5.252 -10.144 -0.345 1.00 0.00 O ATOM 172 CB LYS A 47 2.401 -9.268 -2.185 1.00 0.00 C ATOM 173 CG LYS A 47 0.911 -9.620 -2.235 1.00 0.00 C ATOM 174 CD LYS A 47 0.264 -9.345 -3.601 1.00 0.00 C ATOM 175 CE LYS A 47 0.351 -10.517 -4.590 1.00 0.00 C ATOM 176 NZ LYS A 47 1.743 -10.865 -4.936 1.00 0.00 N ATOM 0 H LYS A 47 1.573 -8.199 -0.149 1.00 0.00 H new ATOM 0 HA LYS A 47 2.866 -10.650 -0.621 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.538 -8.211 -2.411 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.939 -9.830 -2.948 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.786 -10.674 -1.988 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.385 -9.049 -1.470 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.785 -9.091 -3.448 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.742 -8.473 -4.047 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -0.141 -11.389 -4.159 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -0.193 -10.261 -5.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 1.762 -11.343 -5.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 2.316 -9.998 -4.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 2.133 -11.500 -4.210 1.00 0.00 H new ATOM 186 N ASP A 48 4.912 -8.062 -1.162 1.00 0.00 N ATOM 187 CA ASP A 48 6.315 -7.639 -1.043 1.00 0.00 C ATOM 188 C ASP A 48 6.472 -6.123 -1.183 1.00 0.00 C ATOM 189 O ASP A 48 7.232 -5.601 -1.997 1.00 0.00 O ATOM 190 CB ASP A 48 7.194 -8.417 -2.019 1.00 0.00 C ATOM 191 CG ASP A 48 8.667 -8.102 -1.823 1.00 0.00 C ATOM 192 OD1 ASP A 48 9.117 -8.050 -0.656 1.00 0.00 O ATOM 193 OD2 ASP A 48 9.359 -7.788 -2.817 1.00 0.00 O ATOM 0 H ASP A 48 4.300 -7.363 -1.583 1.00 0.00 H new ATOM 0 HA ASP A 48 6.657 -7.879 -0.036 1.00 0.00 H new ATOM 0 HB2 ASP A 48 7.029 -9.486 -1.884 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.903 -8.176 -3.042 1.00 0.00 H new ATOM 197 N CYS A 49 5.696 -5.431 -0.361 1.00 0.00 N ATOM 198 CA CYS A 49 5.609 -3.968 -0.283 1.00 0.00 C ATOM 199 C CYS A 49 5.580 -3.305 -1.687 1.00 0.00 C ATOM 200 O CYS A 49 6.456 -2.515 -2.020 1.00 0.00 O ATOM 201 CB CYS A 49 6.676 -3.418 0.703 1.00 0.00 C ATOM 202 SG CYS A 49 6.557 -1.617 0.811 1.00 0.00 S ATOM 0 H CYS A 49 5.077 -5.892 0.306 1.00 0.00 H new ATOM 0 HA CYS A 49 4.647 -3.683 0.143 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.532 -3.859 1.689 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.673 -3.704 0.368 1.00 0.00 H new ATOM 206 N VAL A 50 4.560 -3.591 -2.516 1.00 0.00 N ATOM 207 CA VAL A 50 4.466 -3.223 -3.951 1.00 0.00 C ATOM 208 C VAL A 50 5.196 -1.933 -4.386 1.00 0.00 C ATOM 209 O VAL A 50 5.713 -1.847 -5.498 1.00 0.00 O ATOM 210 CB VAL A 50 3.001 -3.088 -4.445 1.00 0.00 C ATOM 211 CG1 VAL A 50 1.934 -4.104 -4.034 1.00 0.00 C ATOM 212 CG2 VAL A 50 2.383 -1.825 -3.888 1.00 0.00 C ATOM 0 H VAL A 50 3.740 -4.107 -2.196 1.00 0.00 H new ATOM 0 HA VAL A 50 4.978 -4.068 -4.411 1.00 0.00 H new ATOM 0 HB VAL A 50 3.183 -3.182 -5.516 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.979 -3.831 -4.484 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.226 -5.097 -4.376 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.835 -4.109 -2.948 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.355 -1.737 -4.239 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.392 -1.865 -2.799 1.00 0.00 H new ATOM 0 HG23 VAL A 50 2.956 -0.961 -4.224 1.00 0.00 H new ATOM 222 N CYS A 51 5.137 -0.901 -3.540 1.00 0.00 N ATOM 223 CA CYS A 51 5.545 0.465 -3.802 1.00 0.00 C ATOM 224 C CYS A 51 7.068 0.575 -3.929 1.00 0.00 C ATOM 225 O CYS A 51 7.545 1.543 -4.520 1.00 0.00 O ATOM 226 CB CYS A 51 5.014 1.381 -2.679 1.00 0.00 C ATOM 227 SG CYS A 51 3.345 0.954 -2.034 1.00 0.00 S ATOM 0 H CYS A 51 4.777 -1.015 -2.592 1.00 0.00 H new ATOM 0 HA CYS A 51 5.120 0.784 -4.754 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.722 1.359 -1.850 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.990 2.406 -3.050 1.00 0.00 H new ATOM 231 N LYS A 52 7.813 -0.394 -3.366 1.00 0.00 N ATOM 232 CA LYS A 52 9.272 -0.370 -3.205 1.00 0.00 C ATOM 233 C LYS A 52 10.035 0.474 -4.207 1.00 0.00 C ATOM 234 O LYS A 52 10.890 1.272 -3.825 1.00 0.00 O ATOM 235 CB LYS A 52 9.881 -1.785 -3.227 1.00 0.00 C ATOM 236 CG LYS A 52 9.708 -2.647 -1.971 1.00 0.00 C ATOM 237 CD LYS A 52 10.510 -3.940 -2.172 1.00 0.00 C ATOM 238 CE LYS A 52 10.336 -4.895 -0.989 1.00 0.00 C ATOM 239 NZ LYS A 52 10.815 -6.252 -1.322 1.00 0.00 N ATOM 0 H LYS A 52 7.395 -1.248 -2.997 1.00 0.00 H new ATOM 0 HA LYS A 52 9.390 0.100 -2.229 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.448 -2.325 -4.069 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.948 -1.689 -3.425 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.061 -2.112 -1.089 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.655 -2.873 -1.806 1.00 0.00 H new ATOM 0 HD2 LYS A 52 10.186 -4.432 -3.089 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.566 -3.699 -2.295 1.00 0.00 H new ATOM 0 HE2 LYS A 52 10.884 -4.514 -0.127 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.285 -4.937 -0.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.406 -6.938 -0.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.524 -6.495 -2.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.852 -6.280 -1.255 1.00 0.00 H new ATOM 249 N GLY A 53 9.795 0.234 -5.491 1.00 0.00 N ATOM 250 CA GLY A 53 10.651 0.830 -6.489 1.00 0.00 C ATOM 251 C GLY A 53 10.505 2.353 -6.628 1.00 0.00 C ATOM 252 O GLY A 53 11.374 2.986 -7.221 1.00 0.00 O ATOM 0 H GLY A 53 9.039 -0.350 -5.850 1.00 0.00 H new ATOM 0 HA2 GLY A 53 11.688 0.598 -6.245 1.00 0.00 H new ATOM 0 HA3 GLY A 53 10.439 0.368 -7.453 1.00 0.00 H new ATOM 256 N GLY A 54 9.432 2.950 -6.093 1.00 0.00 N ATOM 257 CA GLY A 54 9.294 4.405 -6.012 1.00 0.00 C ATOM 258 C GLY A 54 9.372 5.132 -7.362 1.00 0.00 C ATOM 259 O GLY A 54 9.876 6.251 -7.431 1.00 0.00 O ATOM 0 H GLY A 54 8.639 2.438 -5.706 1.00 0.00 H new ATOM 0 HA2 GLY A 54 8.339 4.640 -5.542 1.00 0.00 H new ATOM 0 HA3 GLY A 54 10.075 4.795 -5.359 1.00 0.00 H new ATOM 263 N GLU A 55 8.849 4.509 -8.424 1.00 0.00 N ATOM 264 CA GLU A 55 8.704 5.114 -9.747 1.00 0.00 C ATOM 265 C GLU A 55 7.372 5.883 -9.785 1.00 0.00 C ATOM 266 O GLU A 55 7.094 6.656 -8.868 1.00 0.00 O ATOM 267 CB GLU A 55 8.802 3.980 -10.773 1.00 0.00 C ATOM 268 CG GLU A 55 9.000 4.504 -12.208 1.00 0.00 C ATOM 269 CD GLU A 55 8.030 3.875 -13.194 1.00 0.00 C ATOM 270 OE1 GLU A 55 6.820 4.005 -12.908 1.00 0.00 O ATOM 271 OE2 GLU A 55 8.507 3.288 -14.187 1.00 0.00 O ATOM 0 H GLU A 55 8.508 3.549 -8.384 1.00 0.00 H new ATOM 0 HA GLU A 55 9.483 5.839 -9.981 1.00 0.00 H new ATOM 0 HB2 GLU A 55 9.633 3.326 -10.510 1.00 0.00 H new ATOM 0 HB3 GLU A 55 7.896 3.376 -10.731 1.00 0.00 H new ATOM 0 HG2 GLU A 55 8.872 5.586 -12.217 1.00 0.00 H new ATOM 0 HG3 GLU A 55 10.022 4.301 -12.528 1.00 0.00 H new ATOM 276 N ALA A 56 6.460 5.600 -10.722 1.00 0.00 N ATOM 277 CA ALA A 56 5.088 6.109 -10.664 1.00 0.00 C ATOM 278 C ALA A 56 4.251 5.338 -9.620 1.00 0.00 C ATOM 279 O ALA A 56 3.091 5.011 -9.857 1.00 0.00 O ATOM 280 CB ALA A 56 4.471 6.032 -12.065 1.00 0.00 C ATOM 0 H ALA A 56 6.652 5.016 -11.536 1.00 0.00 H new ATOM 0 HA ALA A 56 5.097 7.150 -10.342 1.00 0.00 H new ATOM 0 HB1 ALA A 56 3.449 6.409 -12.034 1.00 0.00 H new ATOM 0 HB2 ALA A 56 5.059 6.636 -12.755 1.00 0.00 H new ATOM 0 HB3 ALA A 56 4.466 4.996 -12.404 1.00 0.00 H new ATOM 286 N ALA A 57 4.850 5.040 -8.459 1.00 0.00 N ATOM 287 CA ALA A 57 4.268 4.250 -7.382 1.00 0.00 C ATOM 288 C ALA A 57 3.709 5.136 -6.262 1.00 0.00 C ATOM 289 O ALA A 57 2.539 4.989 -5.909 1.00 0.00 O ATOM 290 CB ALA A 57 5.334 3.289 -6.846 1.00 0.00 C ATOM 0 H ALA A 57 5.794 5.360 -8.242 1.00 0.00 H new ATOM 0 HA ALA A 57 3.425 3.682 -7.775 1.00 0.00 H new ATOM 0 HB1 ALA A 57 4.912 2.691 -6.039 1.00 0.00 H new ATOM 0 HB2 ALA A 57 5.668 2.631 -7.649 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.182 3.860 -6.469 1.00 0.00 H new ATOM 296 N GLU A 58 4.556 6.033 -5.719 1.00 0.00 N ATOM 297 CA GLU A 58 4.278 6.867 -4.542 1.00 0.00 C ATOM 298 C GLU A 58 4.406 6.054 -3.250 1.00 0.00 C ATOM 299 O GLU A 58 4.090 4.869 -3.178 1.00 0.00 O ATOM 300 CB GLU A 58 2.943 7.584 -4.735 1.00 0.00 C ATOM 301 CG GLU A 58 2.759 8.896 -3.965 1.00 0.00 C ATOM 302 CD GLU A 58 1.434 9.555 -4.340 1.00 0.00 C ATOM 303 OE1 GLU A 58 0.437 8.823 -4.507 1.00 0.00 O ATOM 304 OE2 GLU A 58 1.334 10.801 -4.288 1.00 0.00 O ATOM 0 H GLU A 58 5.485 6.199 -6.105 1.00 0.00 H new ATOM 0 HA GLU A 58 5.028 7.651 -4.437 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.816 7.790 -5.798 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.144 6.902 -4.445 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.785 8.702 -2.893 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.584 9.573 -4.186 1.00 0.00 H new ATOM 309 N ALA A 59 4.967 6.731 -2.253 1.00 0.00 N ATOM 310 CA ALA A 59 5.457 6.163 -1.000 1.00 0.00 C ATOM 311 C ALA A 59 5.058 7.001 0.216 1.00 0.00 C ATOM 312 O ALA A 59 4.562 6.500 1.231 1.00 0.00 O ATOM 313 CB ALA A 59 6.981 6.029 -1.095 1.00 0.00 C ATOM 0 H ALA A 59 5.099 7.741 -2.299 1.00 0.00 H new ATOM 0 HA ALA A 59 4.999 5.185 -0.856 1.00 0.00 H new ATOM 0 HB1 ALA A 59 7.368 5.606 -0.168 1.00 0.00 H new ATOM 0 HB2 ALA A 59 7.237 5.374 -1.927 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.423 7.012 -1.257 1.00 0.00 H new ATOM 319 N GLU A 60 5.288 8.303 0.080 1.00 0.00 N ATOM 320 CA GLU A 60 5.235 9.249 1.188 1.00 0.00 C ATOM 321 C GLU A 60 3.901 9.981 1.323 1.00 0.00 C ATOM 322 O GLU A 60 3.450 10.321 2.412 1.00 0.00 O ATOM 323 CB GLU A 60 6.389 10.236 0.988 1.00 0.00 C ATOM 324 CG GLU A 60 7.759 9.548 1.110 1.00 0.00 C ATOM 325 CD GLU A 60 8.904 10.504 0.806 1.00 0.00 C ATOM 326 OE1 GLU A 60 9.060 10.821 -0.391 1.00 0.00 O ATOM 327 OE2 GLU A 60 9.592 10.894 1.773 1.00 0.00 O ATOM 0 H GLU A 60 5.519 8.736 -0.814 1.00 0.00 H new ATOM 0 HA GLU A 60 5.332 8.696 2.122 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.303 10.702 0.006 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.316 11.034 1.727 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.877 9.150 2.118 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.802 8.701 0.425 1.00 0.00 H new ATOM 332 N ALA A 61 3.247 10.190 0.192 1.00 0.00 N ATOM 333 CA ALA A 61 2.125 11.099 0.045 1.00 0.00 C ATOM 334 C ALA A 61 0.770 10.561 0.490 1.00 0.00 C ATOM 335 O ALA A 61 -0.207 10.692 -0.246 1.00 0.00 O ATOM 336 CB ALA A 61 2.067 11.514 -1.416 1.00 0.00 C ATOM 0 H ALA A 61 3.492 9.715 -0.677 1.00 0.00 H new ATOM 0 HA ALA A 61 2.308 11.936 0.719 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.233 12.200 -1.567 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.998 12.009 -1.691 1.00 0.00 H new ATOM 0 HB3 ALA A 61 1.928 10.631 -2.040 1.00 0.00 H new ATOM 342 N GLU A 62 0.710 9.932 1.662 1.00 0.00 N ATOM 343 CA GLU A 62 -0.506 9.646 2.417 1.00 0.00 C ATOM 344 C GLU A 62 -1.414 8.563 1.814 1.00 0.00 C ATOM 345 O GLU A 62 -2.321 8.062 2.473 1.00 0.00 O ATOM 346 CB GLU A 62 -1.244 10.976 2.658 1.00 0.00 C ATOM 347 CG GLU A 62 -0.329 12.183 2.864 1.00 0.00 C ATOM 348 CD GLU A 62 -1.070 13.397 3.406 1.00 0.00 C ATOM 349 OE1 GLU A 62 -1.605 14.148 2.563 1.00 0.00 O ATOM 350 OE2 GLU A 62 -1.092 13.544 4.646 1.00 0.00 O ATOM 0 H GLU A 62 1.549 9.592 2.133 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.208 9.199 3.365 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -1.898 11.173 1.808 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.884 10.868 3.534 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.471 11.913 3.553 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.141 12.443 1.916 1.00 0.00 H new ATOM 355 N LYS A 63 -1.158 8.211 0.555 1.00 0.00 N ATOM 356 CA LYS A 63 -1.921 7.301 -0.281 1.00 0.00 C ATOM 357 C LYS A 63 -1.087 7.090 -1.545 1.00 0.00 C ATOM 358 O LYS A 63 -0.336 7.995 -1.911 1.00 0.00 O ATOM 359 CB LYS A 63 -3.291 7.929 -0.593 1.00 0.00 C ATOM 360 CG LYS A 63 -3.172 9.367 -1.135 1.00 0.00 C ATOM 361 CD LYS A 63 -3.111 9.413 -2.675 1.00 0.00 C ATOM 362 CE LYS A 63 -2.275 10.586 -3.203 1.00 0.00 C ATOM 363 NZ LYS A 63 -0.847 10.400 -2.882 1.00 0.00 N ATOM 0 H LYS A 63 -0.349 8.586 0.060 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.114 6.344 0.203 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.812 7.311 -1.324 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.899 7.934 0.312 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -4.024 9.954 -0.790 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -2.277 9.834 -0.725 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -2.691 8.478 -3.045 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.123 9.487 -3.072 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -2.401 10.671 -4.282 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -2.632 11.518 -2.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -0.267 10.939 -3.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -0.661 10.739 -1.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -0.605 9.391 -2.947 1.00 0.00 H new ATOM 373 N CYS A 64 -1.172 5.919 -2.177 1.00 0.00 N ATOM 374 CA CYS A 64 -0.452 5.606 -3.413 1.00 0.00 C ATOM 375 C CYS A 64 -1.418 5.170 -4.516 1.00 0.00 C ATOM 376 O CYS A 64 -2.631 5.283 -4.348 1.00 0.00 O ATOM 377 CB CYS A 64 0.611 4.551 -3.105 1.00 0.00 C ATOM 378 SG CYS A 64 -0.166 3.000 -2.683 1.00 0.00 S ATOM 0 H CYS A 64 -1.751 5.150 -1.840 1.00 0.00 H new ATOM 0 HA CYS A 64 0.049 6.497 -3.793 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.262 4.417 -3.969 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.240 4.887 -2.281 1.00 0.00 H new ATOM 382 N SER A 65 -0.907 4.645 -5.635 1.00 0.00 N ATOM 383 CA SER A 65 -1.744 4.313 -6.786 1.00 0.00 C ATOM 384 C SER A 65 -1.371 2.991 -7.445 1.00 0.00 C ATOM 385 O SER A 65 -1.431 2.834 -8.662 1.00 0.00 O ATOM 386 CB SER A 65 -1.781 5.496 -7.754 1.00 0.00 C ATOM 387 OG SER A 65 -0.474 5.864 -8.154 1.00 0.00 O ATOM 0 H SER A 65 0.084 4.442 -5.765 1.00 0.00 H new ATOM 0 HA SER A 65 -2.760 4.142 -6.430 1.00 0.00 H new ATOM 0 HB2 SER A 65 -2.374 5.235 -8.631 1.00 0.00 H new ATOM 0 HB3 SER A 65 -2.272 6.345 -7.278 1.00 0.00 H new ATOM 0 HG SER A 65 -0.523 6.621 -8.774 1.00 0.00 H new ATOM 392 N CYS A 66 -1.070 2.013 -6.588 1.00 0.00 N ATOM 393 CA CYS A 66 -0.958 0.604 -6.960 1.00 0.00 C ATOM 394 C CYS A 66 -1.952 -0.193 -6.130 1.00 0.00 C ATOM 395 O CYS A 66 -2.904 -0.779 -6.635 1.00 0.00 O ATOM 396 CB CYS A 66 0.477 0.051 -6.864 1.00 0.00 C ATOM 397 SG CYS A 66 1.574 0.926 -5.718 1.00 0.00 S ATOM 0 H CYS A 66 -0.894 2.183 -5.598 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.204 0.505 -8.017 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.425 -0.995 -6.563 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.924 0.075 -7.858 1.00 0.00 H new ATOM 401 N CYS A 67 -1.772 -0.119 -4.817 1.00 0.00 N ATOM 402 CA CYS A 67 -2.553 -0.796 -3.792 1.00 0.00 C ATOM 403 C CYS A 67 -4.049 -0.453 -3.724 1.00 0.00 C ATOM 404 O CYS A 67 -4.665 -0.712 -2.693 1.00 0.00 O ATOM 405 CB CYS A 67 -1.894 -0.459 -2.459 1.00 0.00 C ATOM 406 SG CYS A 67 -0.189 -0.981 -2.458 1.00 0.00 S ATOM 0 H CYS A 67 -1.029 0.452 -4.415 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.547 -1.857 -4.042 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -1.952 0.614 -2.279 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.431 -0.948 -1.647 1.00 0.00 H new ATOM 410 N GLN A 68 -4.647 0.115 -4.768 1.00 0.00 N ATOM 411 CA GLN A 68 -6.032 0.552 -4.722 1.00 0.00 C ATOM 412 C GLN A 68 -6.966 -0.584 -5.158 1.00 0.00 C ATOM 413 O GLN A 68 -7.481 -1.351 -4.342 1.00 0.00 O ATOM 414 CB GLN A 68 -6.230 1.809 -5.580 1.00 0.00 C ATOM 415 CG GLN A 68 -5.446 3.021 -5.037 1.00 0.00 C ATOM 416 CD GLN A 68 -5.817 4.325 -5.744 1.00 0.00 C ATOM 417 OE1 GLN A 68 -6.746 4.377 -6.539 1.00 0.00 O ATOM 418 NE2 GLN A 68 -5.111 5.411 -5.470 1.00 0.00 N ATOM 0 H GLN A 68 -4.186 0.283 -5.662 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.285 0.813 -3.694 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -5.912 1.602 -6.602 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -7.291 2.055 -5.620 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -5.637 3.124 -3.969 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -4.377 2.840 -5.154 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -4.338 5.363 -4.807 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -5.340 6.296 -5.922 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 4.296 -1.027 1.683 1.00 0.00 CD HETATM 427 CD CD A 70 2.663 2.082 0.077 1.00 0.00 CD HETATM 428 CD CD A 71 0.427 -0.975 -0.042 1.00 0.00 CD HETATM 429 CD CD A 72 1.160 0.968 -3.248 1.00 0.00 CD