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+ -118:sc= 1.13 (180deg=-0.165) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot -140:sc= 1.01 USER MOD Single : A 44 LYS NZ :NH3+ 162:sc= 3.29 (180deg=2.28) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -169:sc= 0.62 (180deg=-0.021) USER MOD Single : A 63 LYS NZ :NH3+ -151:sc= 0.207 (180deg=-0.529!) USER MOD Single : A 65 SER OG : rot 91:sc= 1.29 USER MOD Single : A 68 GLN : amide:sc= 1.01 K(o=1,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 3.122 -4.582 6.071 1.00 0.00 N ATOM 2 CA LYS A 32 3.838 -4.617 7.328 1.00 0.00 C ATOM 3 C LYS A 32 4.133 -3.217 7.822 1.00 0.00 C ATOM 4 O LYS A 32 5.228 -2.927 8.300 1.00 0.00 O ATOM 5 CB LYS A 32 5.095 -5.440 7.086 1.00 0.00 C ATOM 6 CG LYS A 32 4.807 -6.788 6.406 1.00 0.00 C ATOM 7 CD LYS A 32 6.093 -7.603 6.196 1.00 0.00 C ATOM 8 CE LYS A 32 6.003 -8.463 4.924 1.00 0.00 C ATOM 9 NZ LYS A 32 4.854 -9.390 4.959 1.00 0.00 N ATOM 0 HA LYS A 32 3.245 -5.077 8.118 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.785 -4.867 6.467 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.595 -5.619 8.038 1.00 0.00 H new ATOM 0 HG2 LYS A 32 4.108 -7.361 7.015 1.00 0.00 H new ATOM 0 HG3 LYS A 32 4.324 -6.615 5.444 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.946 -6.929 6.123 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.266 -8.244 7.060 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.917 -7.813 4.053 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.925 -9.033 4.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.198 -10.371 4.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.316 -9.243 5.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.238 -9.210 4.141 1.00 0.00 H new ATOM 19 N SER A 33 3.115 -2.348 7.729 1.00 0.00 N ATOM 20 CA SER A 33 3.186 -0.939 8.166 1.00 0.00 C ATOM 21 C SER A 33 4.378 -0.288 7.506 1.00 0.00 C ATOM 22 O SER A 33 5.078 0.570 8.035 1.00 0.00 O ATOM 23 CB SER A 33 3.429 -0.988 9.654 1.00 0.00 C ATOM 24 OG SER A 33 2.757 0.033 10.363 1.00 0.00 O ATOM 0 H SER A 33 2.206 -2.604 7.344 1.00 0.00 H new ATOM 0 HA SER A 33 2.283 -0.383 7.912 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.109 -1.957 10.036 1.00 0.00 H new ATOM 0 HB3 SER A 33 4.499 -0.908 9.843 1.00 0.00 H new ATOM 0 HG SER A 33 2.951 -0.051 11.320 1.00 0.00 H new ATOM 29 N CYS A 34 4.593 -0.825 6.322 1.00 0.00 N ATOM 30 CA CYS A 34 5.801 -0.773 5.563 1.00 0.00 C ATOM 31 C CYS A 34 5.997 0.557 4.817 1.00 0.00 C ATOM 32 O CYS A 34 6.952 0.709 4.059 1.00 0.00 O ATOM 33 CB CYS A 34 5.729 -1.938 4.540 1.00 0.00 C ATOM 34 SG CYS A 34 4.088 -2.069 3.775 1.00 0.00 S ATOM 0 H CYS A 34 3.863 -1.347 5.838 1.00 0.00 H new ATOM 0 HA CYS A 34 6.649 -0.859 6.242 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.480 -1.787 3.764 1.00 0.00 H new ATOM 0 HB3 CYS A 34 5.972 -2.876 5.040 1.00 0.00 H new ATOM 38 N CYS A 35 5.055 1.477 5.016 1.00 0.00 N ATOM 39 CA CYS A 35 4.811 2.642 4.159 1.00 0.00 C ATOM 40 C CYS A 35 4.290 3.893 4.884 1.00 0.00 C ATOM 41 O CYS A 35 4.271 3.964 6.108 1.00 0.00 O ATOM 42 CB CYS A 35 3.702 2.144 3.221 1.00 0.00 C ATOM 43 SG CYS A 35 4.331 1.410 1.705 1.00 0.00 S ATOM 0 H CYS A 35 4.415 1.432 5.809 1.00 0.00 H new ATOM 0 HA CYS A 35 5.745 2.960 3.695 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.093 1.409 3.747 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.047 2.978 2.968 1.00 0.00 H new ATOM 47 N SER A 36 3.824 4.860 4.080 1.00 0.00 N ATOM 48 CA SER A 36 3.023 6.011 4.515 1.00 0.00 C ATOM 49 C SER A 36 1.694 5.975 3.748 1.00 0.00 C ATOM 50 O SER A 36 0.615 6.055 4.324 1.00 0.00 O ATOM 51 CB SER A 36 3.738 7.332 4.223 1.00 0.00 C ATOM 52 OG SER A 36 3.137 8.394 4.938 1.00 0.00 O ATOM 0 H SER A 36 4.001 4.861 3.075 1.00 0.00 H new ATOM 0 HA SER A 36 2.863 5.950 5.591 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.790 7.251 4.498 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.704 7.541 3.154 1.00 0.00 H new ATOM 0 HG SER A 36 3.096 9.190 4.368 1.00 0.00 H new ATOM 57 N CYS A 37 1.791 5.760 2.425 1.00 0.00 N ATOM 58 CA CYS A 37 0.685 5.467 1.516 1.00 0.00 C ATOM 59 C CYS A 37 -0.227 4.303 1.945 1.00 0.00 C ATOM 60 O CYS A 37 -1.303 4.155 1.367 1.00 0.00 O ATOM 61 CB CYS A 37 1.179 5.273 0.061 1.00 0.00 C ATOM 62 SG CYS A 37 2.799 4.551 -0.254 1.00 0.00 S ATOM 0 H CYS A 37 2.690 5.789 1.943 1.00 0.00 H new ATOM 0 HA CYS A 37 0.055 6.355 1.567 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.443 4.653 -0.451 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.161 6.251 -0.420 1.00 0.00 H new ATOM 66 N CYS A 38 0.197 3.471 2.901 1.00 0.00 N ATOM 67 CA CYS A 38 -0.442 2.204 3.222 1.00 0.00 C ATOM 68 C CYS A 38 -0.342 1.880 4.717 1.00 0.00 C ATOM 69 O CYS A 38 0.688 2.187 5.317 1.00 0.00 O ATOM 70 CB CYS A 38 0.328 1.116 2.482 1.00 0.00 C ATOM 71 SG CYS A 38 0.472 1.364 0.711 1.00 0.00 S ATOM 0 H CYS A 38 1.012 3.669 3.482 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.494 2.260 2.942 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.329 1.047 2.907 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -0.161 0.159 2.662 1.00 0.00 H new ATOM 75 N PRO A 39 -1.336 1.193 5.303 1.00 0.00 N ATOM 76 CA PRO A 39 -1.286 0.751 6.681 1.00 0.00 C ATOM 77 C PRO A 39 -0.556 -0.575 6.873 1.00 0.00 C ATOM 78 O PRO A 39 -0.291 -1.334 5.938 1.00 0.00 O ATOM 79 CB PRO A 39 -2.743 0.501 7.063 1.00 0.00 C ATOM 80 CG PRO A 39 -3.360 0.028 5.757 1.00 0.00 C ATOM 81 CD PRO A 39 -2.618 0.844 4.716 1.00 0.00 C ATOM 0 HA PRO A 39 -0.761 1.500 7.274 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -2.832 -0.251 7.847 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -3.225 1.406 7.433 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.218 -1.042 5.608 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -4.433 0.215 5.727 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.482 0.271 3.799 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -3.180 1.740 4.452 1.00 0.00 H new ATOM 86 N ALA A 40 -0.339 -0.867 8.155 1.00 0.00 N ATOM 87 CA ALA A 40 0.090 -2.126 8.727 1.00 0.00 C ATOM 88 C ALA A 40 -0.153 -3.386 7.887 1.00 0.00 C ATOM 89 O ALA A 40 0.817 -4.058 7.535 1.00 0.00 O ATOM 90 CB ALA A 40 -0.467 -2.225 10.134 1.00 0.00 C ATOM 0 H ALA A 40 -0.473 -0.160 8.877 1.00 0.00 H new ATOM 0 HA ALA A 40 1.180 -2.103 8.747 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.155 -3.168 10.583 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -0.091 -1.396 10.733 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.556 -2.183 10.098 1.00 0.00 H new ATOM 96 N GLU A 41 -1.403 -3.721 7.561 1.00 0.00 N ATOM 97 CA GLU A 41 -1.765 -5.014 7.003 1.00 0.00 C ATOM 98 C GLU A 41 -1.766 -5.044 5.474 1.00 0.00 C ATOM 99 O GLU A 41 -1.868 -6.136 4.919 1.00 0.00 O ATOM 100 CB GLU A 41 -3.120 -5.444 7.595 1.00 0.00 C ATOM 101 CG GLU A 41 -4.355 -4.864 6.875 1.00 0.00 C ATOM 102 CD GLU A 41 -4.304 -3.364 6.628 1.00 0.00 C ATOM 103 OE1 GLU A 41 -3.840 -2.647 7.543 1.00 0.00 O ATOM 104 OE2 GLU A 41 -4.666 -2.970 5.501 1.00 0.00 O ATOM 0 H GLU A 41 -2.197 -3.092 7.680 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.996 -5.733 7.285 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -3.182 -6.532 7.572 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.154 -5.145 8.643 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.472 -5.372 5.918 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.242 -5.091 7.466 1.00 0.00 H new ATOM 109 N CYS A 42 -1.673 -3.877 4.810 1.00 0.00 N ATOM 110 CA CYS A 42 -1.864 -3.677 3.378 1.00 0.00 C ATOM 111 C CYS A 42 -1.674 -4.913 2.494 1.00 0.00 C ATOM 112 O CYS A 42 -0.610 -5.106 1.914 1.00 0.00 O ATOM 113 CB CYS A 42 -0.997 -2.498 2.921 1.00 0.00 C ATOM 114 SG CYS A 42 -1.299 -2.226 1.147 1.00 0.00 S ATOM 0 H CYS A 42 -1.450 -3.006 5.293 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.921 -3.451 3.241 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.243 -1.602 3.490 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.057 -2.710 3.099 1.00 0.00 H new ATOM 118 N GLU A 43 -2.739 -5.686 2.314 1.00 0.00 N ATOM 119 CA GLU A 43 -2.925 -6.795 1.381 1.00 0.00 C ATOM 120 C GLU A 43 -1.912 -6.878 0.232 1.00 0.00 C ATOM 121 O GLU A 43 -1.356 -7.934 -0.064 1.00 0.00 O ATOM 122 CB GLU A 43 -4.327 -6.694 0.740 1.00 0.00 C ATOM 123 CG GLU A 43 -5.468 -5.986 1.492 1.00 0.00 C ATOM 124 CD GLU A 43 -6.513 -5.458 0.512 1.00 0.00 C ATOM 125 OE1 GLU A 43 -7.365 -6.267 0.093 1.00 0.00 O ATOM 126 OE2 GLU A 43 -6.391 -4.268 0.130 1.00 0.00 O ATOM 0 H GLU A 43 -3.579 -5.538 2.874 1.00 0.00 H new ATOM 0 HA GLU A 43 -2.786 -7.688 1.990 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -4.209 -6.190 -0.219 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -4.660 -7.710 0.527 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.935 -6.680 2.191 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.066 -5.162 2.081 1.00 0.00 H new ATOM 131 N LYS A 44 -1.755 -5.767 -0.484 1.00 0.00 N ATOM 132 CA LYS A 44 -0.972 -5.680 -1.699 1.00 0.00 C ATOM 133 C LYS A 44 0.526 -5.747 -1.389 1.00 0.00 C ATOM 134 O LYS A 44 1.311 -6.352 -2.116 1.00 0.00 O ATOM 135 CB LYS A 44 -1.374 -4.371 -2.358 1.00 0.00 C ATOM 136 CG LYS A 44 -2.853 -4.456 -2.752 1.00 0.00 C ATOM 137 CD LYS A 44 -3.809 -3.604 -1.907 1.00 0.00 C ATOM 138 CE LYS A 44 -5.192 -3.547 -2.570 1.00 0.00 C ATOM 139 NZ LYS A 44 -6.076 -2.603 -1.860 1.00 0.00 N ATOM 0 H LYS A 44 -2.185 -4.880 -0.221 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.163 -6.517 -2.371 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.212 -3.538 -1.674 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -0.758 -4.186 -3.238 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.951 -4.156 -3.795 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.169 -5.497 -2.689 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.895 -4.025 -0.905 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.409 -2.596 -1.796 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.089 -3.242 -3.611 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.640 -4.541 -2.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.875 -2.346 -2.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.436 -3.050 -0.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.541 -1.746 -1.612 1.00 0.00 H new ATOM 149 N CYS A 45 0.888 -5.124 -0.273 1.00 0.00 N ATOM 150 CA CYS A 45 2.221 -4.960 0.265 1.00 0.00 C ATOM 151 C CYS A 45 2.615 -6.084 1.228 1.00 0.00 C ATOM 152 O CYS A 45 3.761 -6.520 1.223 1.00 0.00 O ATOM 153 CB CYS A 45 2.219 -3.636 1.020 1.00 0.00 C ATOM 154 SG CYS A 45 2.632 -2.196 0.009 1.00 0.00 S ATOM 0 H CYS A 45 0.189 -4.684 0.326 1.00 0.00 H new ATOM 0 HA CYS A 45 2.943 -4.983 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 45 1.233 -3.485 1.460 1.00 0.00 H new ATOM 0 HB3 CYS A 45 2.929 -3.701 1.844 1.00 0.00 H new ATOM 158 N ALA A 46 1.689 -6.582 2.046 1.00 0.00 N ATOM 159 CA ALA A 46 1.902 -7.734 2.918 1.00 0.00 C ATOM 160 C ALA A 46 2.623 -8.876 2.190 1.00 0.00 C ATOM 161 O ALA A 46 3.414 -9.603 2.797 1.00 0.00 O ATOM 162 CB ALA A 46 0.555 -8.197 3.471 1.00 0.00 C ATOM 0 H ALA A 46 0.751 -6.187 2.122 1.00 0.00 H new ATOM 0 HA ALA A 46 2.549 -7.434 3.742 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.706 -9.057 4.123 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.097 -7.387 4.039 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.100 -8.478 2.646 1.00 0.00 H new ATOM 168 N LYS A 47 2.355 -8.999 0.888 1.00 0.00 N ATOM 169 CA LYS A 47 3.079 -9.843 -0.043 1.00 0.00 C ATOM 170 C LYS A 47 4.567 -9.449 -0.121 1.00 0.00 C ATOM 171 O LYS A 47 5.412 -10.169 0.407 1.00 0.00 O ATOM 172 CB LYS A 47 2.384 -9.747 -1.407 1.00 0.00 C ATOM 173 CG LYS A 47 0.920 -10.179 -1.285 1.00 0.00 C ATOM 174 CD LYS A 47 0.204 -10.027 -2.631 1.00 0.00 C ATOM 175 CE LYS A 47 -1.264 -10.448 -2.485 1.00 0.00 C ATOM 176 NZ LYS A 47 -2.031 -10.172 -3.718 1.00 0.00 N ATOM 0 H LYS A 47 1.593 -8.488 0.443 1.00 0.00 H new ATOM 0 HA LYS A 47 3.064 -10.878 0.299 1.00 0.00 H new ATOM 0 HB2 LYS A 47 2.439 -8.724 -1.781 1.00 0.00 H new ATOM 0 HB3 LYS A 47 2.898 -10.379 -2.131 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.867 -11.216 -0.953 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.418 -9.576 -0.529 1.00 0.00 H new ATOM 0 HD2 LYS A 47 0.264 -8.993 -2.971 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.695 -10.640 -3.387 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.317 -11.512 -2.252 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.715 -9.915 -1.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.019 -10.468 -3.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -2.000 -9.153 -3.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -1.615 -10.700 -4.511 1.00 0.00 H new ATOM 186 N ASP A 48 4.880 -8.322 -0.782 1.00 0.00 N ATOM 187 CA ASP A 48 6.250 -7.844 -0.987 1.00 0.00 C ATOM 188 C ASP A 48 6.340 -6.338 -1.301 1.00 0.00 C ATOM 189 O ASP A 48 7.026 -5.882 -2.213 1.00 0.00 O ATOM 190 CB ASP A 48 6.907 -8.725 -2.046 1.00 0.00 C ATOM 191 CG ASP A 48 8.389 -8.441 -2.195 1.00 0.00 C ATOM 192 OD1 ASP A 48 9.094 -8.371 -1.164 1.00 0.00 O ATOM 193 OD2 ASP A 48 8.839 -8.171 -3.331 1.00 0.00 O ATOM 0 H ASP A 48 4.175 -7.711 -1.194 1.00 0.00 H new ATOM 0 HA ASP A 48 6.801 -7.935 -0.051 1.00 0.00 H new ATOM 0 HB2 ASP A 48 6.765 -9.773 -1.782 1.00 0.00 H new ATOM 0 HB3 ASP A 48 6.411 -8.568 -3.004 1.00 0.00 H new ATOM 197 N CYS A 49 5.620 -5.570 -0.493 1.00 0.00 N ATOM 198 CA CYS A 49 5.595 -4.096 -0.452 1.00 0.00 C ATOM 199 C CYS A 49 5.563 -3.403 -1.852 1.00 0.00 C ATOM 200 O CYS A 49 6.305 -2.461 -2.099 1.00 0.00 O ATOM 201 CB CYS A 49 6.652 -3.562 0.562 1.00 0.00 C ATOM 202 SG CYS A 49 6.584 -1.753 0.687 1.00 0.00 S ATOM 0 H CYS A 49 4.993 -5.978 0.201 1.00 0.00 H new ATOM 0 HA CYS A 49 4.626 -3.789 -0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.475 -4.004 1.543 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.649 -3.870 0.248 1.00 0.00 H new ATOM 206 N VAL A 50 4.654 -3.793 -2.763 1.00 0.00 N ATOM 207 CA VAL A 50 4.434 -3.240 -4.131 1.00 0.00 C ATOM 208 C VAL A 50 5.214 -1.985 -4.573 1.00 0.00 C ATOM 209 O VAL A 50 5.788 -1.944 -5.658 1.00 0.00 O ATOM 210 CB VAL A 50 2.957 -2.840 -4.365 1.00 0.00 C ATOM 211 CG1 VAL A 50 1.847 -3.852 -4.632 1.00 0.00 C ATOM 212 CG2 VAL A 50 2.460 -2.024 -3.189 1.00 0.00 C ATOM 0 H VAL A 50 4.005 -4.553 -2.559 1.00 0.00 H new ATOM 0 HA VAL A 50 4.798 -4.088 -4.711 1.00 0.00 H new ATOM 0 HB VAL A 50 3.087 -2.349 -5.329 1.00 0.00 H new ATOM 0 HG11 VAL A 50 0.900 -3.328 -4.763 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.078 -4.416 -5.536 1.00 0.00 H new ATOM 0 HG13 VAL A 50 1.768 -4.537 -3.788 1.00 0.00 H new ATOM 0 HG21 VAL A 50 1.420 -1.743 -3.355 1.00 0.00 H new ATOM 0 HG22 VAL A 50 2.535 -2.617 -2.277 1.00 0.00 H new ATOM 0 HG23 VAL A 50 3.067 -1.124 -3.088 1.00 0.00 H new ATOM 222 N CYS A 51 5.093 -0.920 -3.780 1.00 0.00 N ATOM 223 CA CYS A 51 5.512 0.442 -4.033 1.00 0.00 C ATOM 224 C CYS A 51 7.037 0.500 -4.128 1.00 0.00 C ATOM 225 O CYS A 51 7.565 1.367 -4.819 1.00 0.00 O ATOM 226 CB CYS A 51 5.014 1.338 -2.873 1.00 0.00 C ATOM 227 SG CYS A 51 3.342 0.962 -2.192 1.00 0.00 S ATOM 0 H CYS A 51 4.658 -1.007 -2.862 1.00 0.00 H new ATOM 0 HA CYS A 51 5.091 0.796 -4.974 1.00 0.00 H new ATOM 0 HB2 CYS A 51 5.735 1.272 -2.059 1.00 0.00 H new ATOM 0 HB3 CYS A 51 5.016 2.372 -3.217 1.00 0.00 H new ATOM 231 N LYS A 52 7.708 -0.420 -3.414 1.00 0.00 N ATOM 232 CA LYS A 52 9.135 -0.508 -3.096 1.00 0.00 C ATOM 233 C LYS A 52 10.058 0.624 -3.507 1.00 0.00 C ATOM 234 O LYS A 52 10.796 1.144 -2.670 1.00 0.00 O ATOM 235 CB LYS A 52 9.725 -1.867 -3.512 1.00 0.00 C ATOM 236 CG LYS A 52 9.514 -2.975 -2.472 1.00 0.00 C ATOM 237 CD LYS A 52 10.252 -4.243 -2.921 1.00 0.00 C ATOM 238 CE LYS A 52 10.253 -5.276 -1.791 1.00 0.00 C ATOM 239 NZ LYS A 52 10.608 -6.621 -2.283 1.00 0.00 N ATOM 0 H LYS A 52 7.203 -1.205 -3.002 1.00 0.00 H new ATOM 0 HA LYS A 52 9.110 -0.398 -2.012 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.274 -2.176 -4.455 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.793 -1.749 -3.693 1.00 0.00 H new ATOM 0 HG2 LYS A 52 9.884 -2.651 -1.499 1.00 0.00 H new ATOM 0 HG3 LYS A 52 8.450 -3.182 -2.356 1.00 0.00 H new ATOM 0 HD2 LYS A 52 9.771 -4.660 -3.806 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.276 -3.998 -3.201 1.00 0.00 H new ATOM 0 HE2 LYS A 52 10.961 -4.972 -1.020 1.00 0.00 H new ATOM 0 HE3 LYS A 52 9.268 -5.307 -1.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 10.419 -7.324 -1.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.038 -6.845 -3.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.617 -6.644 -2.533 1.00 0.00 H new ATOM 249 N GLY A 53 10.090 0.952 -4.789 1.00 0.00 N ATOM 250 CA GLY A 53 10.985 1.994 -5.235 1.00 0.00 C ATOM 251 C GLY A 53 10.498 3.390 -4.834 1.00 0.00 C ATOM 252 O GLY A 53 11.310 4.215 -4.427 1.00 0.00 O ATOM 0 H GLY A 53 9.521 0.522 -5.518 1.00 0.00 H new ATOM 0 HA2 GLY A 53 11.976 1.823 -4.815 1.00 0.00 H new ATOM 0 HA3 GLY A 53 11.085 1.944 -6.319 1.00 0.00 H new ATOM 256 N GLY A 54 9.182 3.631 -4.938 1.00 0.00 N ATOM 257 CA GLY A 54 8.470 4.853 -4.549 1.00 0.00 C ATOM 258 C GLY A 54 9.324 6.122 -4.436 1.00 0.00 C ATOM 259 O GLY A 54 9.534 6.636 -3.339 1.00 0.00 O ATOM 0 H GLY A 54 8.548 2.930 -5.321 1.00 0.00 H new ATOM 0 HA2 GLY A 54 7.678 5.035 -5.276 1.00 0.00 H new ATOM 0 HA3 GLY A 54 7.986 4.678 -3.588 1.00 0.00 H new ATOM 263 N GLU A 55 9.817 6.619 -5.576 1.00 0.00 N ATOM 264 CA GLU A 55 10.805 7.693 -5.633 1.00 0.00 C ATOM 265 C GLU A 55 10.119 9.071 -5.565 1.00 0.00 C ATOM 266 O GLU A 55 9.309 9.332 -4.677 1.00 0.00 O ATOM 267 CB GLU A 55 11.665 7.495 -6.896 1.00 0.00 C ATOM 268 CG GLU A 55 12.353 6.121 -6.936 1.00 0.00 C ATOM 269 CD GLU A 55 13.247 5.959 -8.159 1.00 0.00 C ATOM 270 OE1 GLU A 55 14.153 6.804 -8.314 1.00 0.00 O ATOM 271 OE2 GLU A 55 12.996 4.999 -8.919 1.00 0.00 O ATOM 0 H GLU A 55 9.535 6.279 -6.495 1.00 0.00 H new ATOM 0 HA GLU A 55 11.467 7.657 -4.768 1.00 0.00 H new ATOM 0 HB2 GLU A 55 11.037 7.608 -7.780 1.00 0.00 H new ATOM 0 HB3 GLU A 55 12.422 8.277 -6.941 1.00 0.00 H new ATOM 0 HG2 GLU A 55 12.949 5.989 -6.033 1.00 0.00 H new ATOM 0 HG3 GLU A 55 11.595 5.337 -6.936 1.00 0.00 H new ATOM 276 N ALA A 56 10.383 9.958 -6.533 1.00 0.00 N ATOM 277 CA ALA A 56 9.711 11.252 -6.646 1.00 0.00 C ATOM 278 C ALA A 56 8.275 11.088 -7.179 1.00 0.00 C ATOM 279 O ALA A 56 7.931 11.603 -8.239 1.00 0.00 O ATOM 280 CB ALA A 56 10.561 12.170 -7.531 1.00 0.00 C ATOM 0 H ALA A 56 11.075 9.793 -7.264 1.00 0.00 H new ATOM 0 HA ALA A 56 9.616 11.709 -5.661 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.072 13.140 -7.625 1.00 0.00 H new ATOM 0 HB2 ALA A 56 11.545 12.301 -7.080 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.672 11.723 -8.519 1.00 0.00 H new ATOM 286 N ALA A 57 7.447 10.341 -6.441 1.00 0.00 N ATOM 287 CA ALA A 57 6.094 9.967 -6.833 1.00 0.00 C ATOM 288 C ALA A 57 5.212 9.740 -5.594 1.00 0.00 C ATOM 289 O ALA A 57 4.600 10.681 -5.093 1.00 0.00 O ATOM 290 CB ALA A 57 6.177 8.739 -7.754 1.00 0.00 C ATOM 0 H ALA A 57 7.713 9.972 -5.528 1.00 0.00 H new ATOM 0 HA ALA A 57 5.616 10.774 -7.389 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.173 8.444 -8.058 1.00 0.00 H new ATOM 0 HB2 ALA A 57 6.766 8.986 -8.637 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.651 7.915 -7.220 1.00 0.00 H new ATOM 296 N GLU A 58 5.154 8.505 -5.089 1.00 0.00 N ATOM 297 CA GLU A 58 4.334 8.091 -3.974 1.00 0.00 C ATOM 298 C GLU A 58 5.073 7.026 -3.154 1.00 0.00 C ATOM 299 O GLU A 58 5.796 6.191 -3.690 1.00 0.00 O ATOM 300 CB GLU A 58 2.989 7.593 -4.527 1.00 0.00 C ATOM 301 CG GLU A 58 3.092 6.743 -5.812 1.00 0.00 C ATOM 302 CD GLU A 58 1.750 6.190 -6.276 1.00 0.00 C ATOM 303 OE1 GLU A 58 0.820 6.996 -6.492 1.00 0.00 O ATOM 304 OE2 GLU A 58 1.639 4.949 -6.378 1.00 0.00 O ATOM 0 H GLU A 58 5.708 7.739 -5.473 1.00 0.00 H new ATOM 0 HA GLU A 58 4.136 8.922 -3.296 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.492 7.003 -3.757 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.353 8.455 -4.729 1.00 0.00 H new ATOM 0 HG2 GLU A 58 3.522 7.351 -6.608 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.778 5.914 -5.638 1.00 0.00 H new ATOM 309 N ALA A 59 4.901 7.129 -1.834 1.00 0.00 N ATOM 310 CA ALA A 59 5.616 6.419 -0.774 1.00 0.00 C ATOM 311 C ALA A 59 5.228 7.053 0.564 1.00 0.00 C ATOM 312 O ALA A 59 4.654 6.410 1.446 1.00 0.00 O ATOM 313 CB ALA A 59 7.135 6.504 -0.976 1.00 0.00 C ATOM 0 H ALA A 59 4.201 7.763 -1.449 1.00 0.00 H new ATOM 0 HA ALA A 59 5.343 5.364 -0.794 1.00 0.00 H new ATOM 0 HB1 ALA A 59 7.639 5.967 -0.173 1.00 0.00 H new ATOM 0 HB2 ALA A 59 7.400 6.057 -1.934 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.446 7.549 -0.965 1.00 0.00 H new ATOM 319 N GLU A 60 5.512 8.357 0.645 1.00 0.00 N ATOM 320 CA GLU A 60 5.342 9.239 1.791 1.00 0.00 C ATOM 321 C GLU A 60 3.983 9.941 1.796 1.00 0.00 C ATOM 322 O GLU A 60 3.391 10.187 2.846 1.00 0.00 O ATOM 323 CB GLU A 60 6.471 10.274 1.765 1.00 0.00 C ATOM 324 CG GLU A 60 7.861 9.628 1.885 1.00 0.00 C ATOM 325 CD GLU A 60 8.964 10.675 1.980 1.00 0.00 C ATOM 326 OE1 GLU A 60 9.016 11.522 1.062 1.00 0.00 O ATOM 327 OE2 GLU A 60 9.721 10.614 2.971 1.00 0.00 O ATOM 0 H GLU A 60 5.897 8.857 -0.156 1.00 0.00 H new ATOM 0 HA GLU A 60 5.381 8.639 2.700 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.417 10.843 0.837 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.330 10.982 2.582 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.890 8.988 2.767 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.040 8.988 1.021 1.00 0.00 H new ATOM 332 N ALA A 61 3.498 10.233 0.594 1.00 0.00 N ATOM 333 CA ALA A 61 2.365 11.094 0.286 1.00 0.00 C ATOM 334 C ALA A 61 0.991 10.514 0.602 1.00 0.00 C ATOM 335 O ALA A 61 0.077 10.639 -0.210 1.00 0.00 O ATOM 336 CB ALA A 61 2.449 11.470 -1.197 1.00 0.00 C ATOM 0 H ALA A 61 3.918 9.845 -0.251 1.00 0.00 H new ATOM 0 HA ALA A 61 2.447 11.961 0.941 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.611 12.116 -1.457 1.00 0.00 H new ATOM 0 HB2 ALA A 61 3.385 11.996 -1.387 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.411 10.566 -1.804 1.00 0.00 H new ATOM 342 N GLU A 62 0.824 9.923 1.786 1.00 0.00 N ATOM 343 CA GLU A 62 -0.467 9.602 2.391 1.00 0.00 C ATOM 344 C GLU A 62 -1.299 8.525 1.668 1.00 0.00 C ATOM 345 O GLU A 62 -2.233 7.976 2.246 1.00 0.00 O ATOM 346 CB GLU A 62 -1.301 10.891 2.552 1.00 0.00 C ATOM 347 CG GLU A 62 -0.607 12.256 2.515 1.00 0.00 C ATOM 348 CD GLU A 62 -1.617 13.390 2.451 1.00 0.00 C ATOM 349 OE1 GLU A 62 -2.296 13.448 1.398 1.00 0.00 O ATOM 350 OE2 GLU A 62 -1.709 14.156 3.429 1.00 0.00 O ATOM 0 H GLU A 62 1.613 9.645 2.370 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.223 9.161 3.357 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -2.057 10.889 1.767 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.829 10.820 3.503 1.00 0.00 H new ATOM 0 HG2 GLU A 62 0.017 12.372 3.401 1.00 0.00 H new ATOM 0 HG3 GLU A 62 0.054 12.306 1.650 1.00 0.00 H new ATOM 355 N LYS A 63 -0.996 8.257 0.396 1.00 0.00 N ATOM 356 CA LYS A 63 -1.786 7.458 -0.522 1.00 0.00 C ATOM 357 C LYS A 63 -0.924 7.163 -1.755 1.00 0.00 C ATOM 358 O LYS A 63 -0.020 7.939 -2.069 1.00 0.00 O ATOM 359 CB LYS A 63 -3.047 8.257 -0.902 1.00 0.00 C ATOM 360 CG LYS A 63 -2.704 9.724 -1.224 1.00 0.00 C ATOM 361 CD LYS A 63 -3.931 10.505 -1.705 1.00 0.00 C ATOM 362 CE LYS A 63 -3.612 12.000 -1.875 1.00 0.00 C ATOM 363 NZ LYS A 63 -3.630 12.746 -0.594 1.00 0.00 N ATOM 0 H LYS A 63 -0.145 8.615 -0.038 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.096 6.515 -0.072 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.526 7.795 -1.765 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.764 8.220 -0.082 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -2.293 10.204 -0.336 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.930 9.756 -1.991 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -4.277 10.095 -2.654 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -4.745 10.384 -0.990 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -2.630 12.106 -2.337 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -4.336 12.445 -2.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -3.899 13.735 -0.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -4.319 12.310 0.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -2.684 12.717 -0.162 1.00 0.00 H new ATOM 373 N CYS A 64 -1.159 6.029 -2.415 1.00 0.00 N ATOM 374 CA CYS A 64 -0.457 5.619 -3.631 1.00 0.00 C ATOM 375 C CYS A 64 -1.456 5.077 -4.662 1.00 0.00 C ATOM 376 O CYS A 64 -2.653 5.002 -4.369 1.00 0.00 O ATOM 377 CB CYS A 64 0.629 4.613 -3.246 1.00 0.00 C ATOM 378 SG CYS A 64 -0.139 3.065 -2.776 1.00 0.00 S ATOM 0 H CYS A 64 -1.860 5.353 -2.111 1.00 0.00 H new ATOM 0 HA CYS A 64 0.032 6.468 -4.109 1.00 0.00 H new ATOM 0 HB2 CYS A 64 1.309 4.456 -4.084 1.00 0.00 H new ATOM 0 HB3 CYS A 64 1.225 5.002 -2.421 1.00 0.00 H new ATOM 382 N SER A 65 -0.986 4.640 -5.831 1.00 0.00 N ATOM 383 CA SER A 65 -1.827 4.347 -6.982 1.00 0.00 C ATOM 384 C SER A 65 -1.571 2.963 -7.554 1.00 0.00 C ATOM 385 O SER A 65 -1.765 2.735 -8.746 1.00 0.00 O ATOM 386 CB SER A 65 -1.612 5.435 -8.046 1.00 0.00 C ATOM 387 OG SER A 65 -1.644 6.731 -7.475 1.00 0.00 O ATOM 0 H SER A 65 0.006 4.479 -6.003 1.00 0.00 H new ATOM 0 HA SER A 65 -2.867 4.349 -6.656 1.00 0.00 H new ATOM 0 HB2 SER A 65 -0.654 5.278 -8.541 1.00 0.00 H new ATOM 0 HB3 SER A 65 -2.383 5.354 -8.812 1.00 0.00 H new ATOM 0 HG SER A 65 -0.736 6.998 -7.219 1.00 0.00 H new ATOM 392 N CYS A 66 -1.176 2.036 -6.678 1.00 0.00 N ATOM 393 CA CYS A 66 -1.145 0.610 -6.972 1.00 0.00 C ATOM 394 C CYS A 66 -2.169 -0.077 -6.080 1.00 0.00 C ATOM 395 O CYS A 66 -3.143 -0.677 -6.525 1.00 0.00 O ATOM 396 CB CYS A 66 0.265 -0.012 -6.872 1.00 0.00 C ATOM 397 SG CYS A 66 1.456 0.875 -5.824 1.00 0.00 S ATOM 0 H CYS A 66 -0.865 2.263 -5.733 1.00 0.00 H new ATOM 0 HA CYS A 66 -1.413 0.457 -8.017 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.165 -1.029 -6.493 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.680 -0.085 -7.877 1.00 0.00 H new ATOM 401 N CYS A 67 -1.971 0.086 -4.780 1.00 0.00 N ATOM 402 CA CYS A 67 -2.689 -0.615 -3.723 1.00 0.00 C ATOM 403 C CYS A 67 -4.175 -0.268 -3.553 1.00 0.00 C ATOM 404 O CYS A 67 -4.726 -0.483 -2.470 1.00 0.00 O ATOM 405 CB CYS A 67 -1.946 -0.326 -2.427 1.00 0.00 C ATOM 406 SG CYS A 67 -0.271 -0.921 -2.525 1.00 0.00 S ATOM 0 H CYS A 67 -1.276 0.738 -4.416 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.704 -1.669 -4.002 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -1.947 0.746 -2.231 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.460 -0.803 -1.592 1.00 0.00 H new ATOM 410 N GLN A 68 -4.848 0.230 -4.584 1.00 0.00 N ATOM 411 CA GLN A 68 -6.202 0.747 -4.458 1.00 0.00 C ATOM 412 C GLN A 68 -7.240 -0.370 -4.643 1.00 0.00 C ATOM 413 O GLN A 68 -7.376 -1.269 -3.803 1.00 0.00 O ATOM 414 CB GLN A 68 -6.389 1.915 -5.437 1.00 0.00 C ATOM 415 CG GLN A 68 -5.431 3.080 -5.125 1.00 0.00 C ATOM 416 CD GLN A 68 -5.764 4.352 -5.903 1.00 0.00 C ATOM 417 OE1 GLN A 68 -6.686 4.387 -6.708 1.00 0.00 O ATOM 418 NE2 GLN A 68 -5.025 5.426 -5.673 1.00 0.00 N ATOM 0 H GLN A 68 -4.469 0.286 -5.529 1.00 0.00 H new ATOM 0 HA GLN A 68 -6.361 1.131 -3.450 1.00 0.00 H new ATOM 0 HB2 GLN A 68 -6.218 1.567 -6.456 1.00 0.00 H new ATOM 0 HB3 GLN A 68 -7.419 2.268 -5.389 1.00 0.00 H new ATOM 0 HG2 GLN A 68 -5.465 3.295 -4.057 1.00 0.00 H new ATOM 0 HG3 GLN A 68 -4.410 2.776 -5.357 1.00 0.00 H new ATOM 0 HE21 GLN A 68 -4.260 5.384 -5.000 1.00 0.00 H new ATOM 0 HE22 GLN A 68 -5.221 6.296 -6.169 1.00 0.00 H new TER 425 GLN A 68 HETATM 426 CD CD A 69 4.326 -1.084 1.512 1.00 0.00 CD HETATM 427 CD CD A 70 2.729 2.070 -0.045 1.00 0.00 CD HETATM 428 CD CD A 71 0.443 -0.967 -0.134 1.00 0.00 CD HETATM 429 CD CD A 72 1.119 0.988 -3.347 1.00 0.00 CD