USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 148 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 1 CYS N :NH3+ -156:sc= 0.633 (180deg=0.418) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -20:sc= 0.14 USER MOD Single : A 12 GLN : amide:sc= 0.697 K(o=0.7,f=-1.6) USER MOD Single : A 13 THR OG1 : rot 20:sc= 0.259 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.863 0.341 0.133 1.00 4.31 N ATOM 2 CA CYS A 1 2.420 0.020 -1.175 1.00 71.44 C ATOM 3 C CYS A 1 1.677 -1.153 -1.809 1.00 54.24 C ATOM 4 O CYS A 1 2.159 -2.285 -1.801 1.00 4.32 O ATOM 5 CB CYS A 1 3.908 -0.313 -1.052 1.00 43.43 C ATOM 6 SG CYS A 1 4.301 -1.481 0.289 1.00 12.12 S ATOM 0 H1 CYS A 1 2.072 1.333 0.365 1.00 4.31 H new ATOM 0 H2 CYS A 1 0.833 0.199 0.116 1.00 4.31 H new ATOM 0 H3 CYS A 1 2.286 -0.280 0.852 1.00 4.31 H new ATOM 0 HA CYS A 1 2.302 0.893 -1.816 1.00 71.44 H new ATOM 0 HB2 CYS A 1 4.255 -0.731 -1.997 1.00 43.43 H new ATOM 0 HB3 CYS A 1 4.464 0.611 -0.889 1.00 43.43 H new ATOM 11 N ALA A 2 0.499 -0.872 -2.359 1.00 24.33 N ATOM 12 CA ALA A 2 -0.310 -1.902 -2.999 1.00 25.11 C ATOM 13 C ALA A 2 0.200 -2.206 -4.404 1.00 1.03 C ATOM 14 O ALA A 2 0.456 -3.361 -4.745 1.00 42.20 O ATOM 15 CB ALA A 2 -1.769 -1.474 -3.046 1.00 3.41 C ATOM 0 H ALA A 2 0.085 0.060 -2.374 1.00 24.33 H new ATOM 0 HA ALA A 2 -0.229 -2.813 -2.406 1.00 25.11 H new ATOM 0 HB1 ALA A 2 -2.361 -2.253 -3.527 1.00 3.41 H new ATOM 0 HB2 ALA A 2 -2.134 -1.314 -2.031 1.00 3.41 H new ATOM 0 HB3 ALA A 2 -1.858 -0.548 -3.614 1.00 3.41 H new ATOM 21 N ASP A 3 0.344 -1.163 -5.214 1.00 61.31 N ATOM 22 CA ASP A 3 0.824 -1.319 -6.582 1.00 54.15 C ATOM 23 C ASP A 3 2.326 -1.582 -6.605 1.00 41.22 C ATOM 24 O ASP A 3 2.817 -2.362 -7.420 1.00 44.03 O ATOM 25 CB ASP A 3 0.499 -0.070 -7.404 1.00 62.53 C ATOM 26 CG ASP A 3 0.569 -0.326 -8.897 1.00 41.31 C ATOM 27 OD1 ASP A 3 1.681 -0.582 -9.403 1.00 44.33 O ATOM 28 OD2 ASP A 3 -0.488 -0.269 -9.559 1.00 54.44 O ATOM 0 H ASP A 3 0.135 -0.201 -4.947 1.00 61.31 H new ATOM 0 HA ASP A 3 0.317 -2.177 -7.023 1.00 54.15 H new ATOM 0 HB2 ASP A 3 -0.499 0.282 -7.145 1.00 62.53 H new ATOM 0 HB3 ASP A 3 1.196 0.726 -7.142 1.00 62.53 H new ATOM 33 N ALA A 4 3.050 -0.924 -5.706 1.00 24.34 N ATOM 34 CA ALA A 4 4.496 -1.088 -5.622 1.00 4.41 C ATOM 35 C ALA A 4 4.879 -2.562 -5.543 1.00 53.33 C ATOM 36 O ALA A 4 5.935 -2.966 -6.029 1.00 61.20 O ATOM 37 CB ALA A 4 5.044 -0.333 -4.419 1.00 71.52 C ATOM 0 H ALA A 4 2.659 -0.272 -5.026 1.00 24.34 H new ATOM 0 HA ALA A 4 4.936 -0.674 -6.529 1.00 4.41 H new ATOM 0 HB1 ALA A 4 6.125 -0.464 -4.369 1.00 71.52 H new ATOM 0 HB2 ALA A 4 4.811 0.727 -4.518 1.00 71.52 H new ATOM 0 HB3 ALA A 4 4.589 -0.721 -3.508 1.00 71.52 H new ATOM 43 N VAL A 5 4.013 -3.361 -4.928 1.00 0.13 N ATOM 44 CA VAL A 5 4.260 -4.791 -4.786 1.00 1.22 C ATOM 45 C VAL A 5 4.638 -5.418 -6.123 1.00 24.54 C ATOM 46 O VAL A 5 5.461 -6.333 -6.180 1.00 42.44 O ATOM 47 CB VAL A 5 3.027 -5.520 -4.219 1.00 43.13 C ATOM 48 CG1 VAL A 5 3.294 -7.013 -4.109 1.00 30.34 C ATOM 49 CG2 VAL A 5 2.639 -4.938 -2.869 1.00 15.23 C ATOM 0 H VAL A 5 3.134 -3.042 -4.520 1.00 0.13 H new ATOM 0 HA VAL A 5 5.090 -4.902 -4.088 1.00 1.22 H new ATOM 0 HB VAL A 5 2.192 -5.374 -4.905 1.00 43.13 H new ATOM 0 HG11 VAL A 5 2.412 -7.512 -3.707 1.00 30.34 H new ATOM 0 HG12 VAL A 5 3.520 -7.416 -5.096 1.00 30.34 H new ATOM 0 HG13 VAL A 5 4.142 -7.183 -3.445 1.00 30.34 H new ATOM 0 HG21 VAL A 5 1.766 -5.465 -2.483 1.00 15.23 H new ATOM 0 HG22 VAL A 5 3.469 -5.052 -2.172 1.00 15.23 H new ATOM 0 HG23 VAL A 5 2.403 -3.880 -2.983 1.00 15.23 H new ATOM 59 N TYR A 6 4.033 -4.922 -7.195 1.00 51.44 N ATOM 60 CA TYR A 6 4.305 -5.435 -8.533 1.00 14.12 C ATOM 61 C TYR A 6 5.804 -5.458 -8.813 1.00 40.24 C ATOM 62 O TYR A 6 6.386 -6.515 -9.060 1.00 43.52 O ATOM 63 CB TYR A 6 3.591 -4.583 -9.584 1.00 12.14 C ATOM 64 CG TYR A 6 2.186 -5.051 -9.891 1.00 22.15 C ATOM 65 CD1 TYR A 6 1.959 -6.085 -10.790 1.00 72.33 C ATOM 66 CD2 TYR A 6 1.087 -4.459 -9.282 1.00 14.02 C ATOM 67 CE1 TYR A 6 0.677 -6.516 -11.074 1.00 63.05 C ATOM 68 CE2 TYR A 6 -0.198 -4.884 -9.559 1.00 32.23 C ATOM 69 CZ TYR A 6 -0.398 -5.913 -10.456 1.00 3.32 C ATOM 70 OH TYR A 6 -1.676 -6.338 -10.735 1.00 72.25 O ATOM 0 H TYR A 6 3.350 -4.165 -7.165 1.00 51.44 H new ATOM 0 HA TYR A 6 3.928 -6.456 -8.586 1.00 14.12 H new ATOM 0 HB2 TYR A 6 3.553 -3.550 -9.238 1.00 12.14 H new ATOM 0 HB3 TYR A 6 4.176 -4.590 -10.504 1.00 12.14 H new ATOM 0 HD1 TYR A 6 2.799 -6.560 -11.275 1.00 72.33 H new ATOM 0 HD2 TYR A 6 1.240 -3.653 -8.580 1.00 14.02 H new ATOM 0 HE1 TYR A 6 0.518 -7.321 -11.776 1.00 63.05 H new ATOM 0 HE2 TYR A 6 -1.041 -4.413 -9.076 1.00 32.23 H new ATOM 0 HH TYR A 6 -2.317 -5.810 -10.215 1.00 72.25 H new ATOM 80 N THR A 7 6.425 -4.283 -8.773 1.00 40.11 N ATOM 81 CA THR A 7 7.856 -4.166 -9.023 1.00 41.10 C ATOM 82 C THR A 7 8.665 -4.729 -7.860 1.00 42.22 C ATOM 83 O THR A 7 9.728 -5.319 -8.058 1.00 13.01 O ATOM 84 CB THR A 7 8.267 -2.700 -9.258 1.00 23.12 C ATOM 85 OG1 THR A 7 7.953 -1.912 -8.104 1.00 70.30 O ATOM 86 CG2 THR A 7 7.560 -2.128 -10.477 1.00 34.12 C ATOM 0 H THR A 7 5.959 -3.399 -8.570 1.00 40.11 H new ATOM 0 HA THR A 7 8.068 -4.744 -9.923 1.00 41.10 H new ATOM 0 HB THR A 7 9.342 -2.671 -9.435 1.00 23.12 H new ATOM 0 HG1 THR A 7 7.275 -2.373 -7.568 1.00 70.30 H new ATOM 0 HG21 THR A 7 7.866 -1.092 -10.622 1.00 34.12 H new ATOM 0 HG22 THR A 7 7.825 -2.712 -11.359 1.00 34.12 H new ATOM 0 HG23 THR A 7 6.481 -2.170 -10.325 1.00 34.12 H new ATOM 94 N CYS A 8 8.156 -4.543 -6.647 1.00 22.52 N ATOM 95 CA CYS A 8 8.831 -5.033 -5.451 1.00 21.01 C ATOM 96 C CYS A 8 9.175 -6.514 -5.588 1.00 14.52 C ATOM 97 O CYS A 8 10.208 -6.969 -5.098 1.00 30.42 O ATOM 98 CB CYS A 8 7.952 -4.814 -4.218 1.00 61.00 C ATOM 99 SG CYS A 8 8.847 -4.157 -2.774 1.00 2.11 S ATOM 0 H CYS A 8 7.278 -4.056 -6.466 1.00 22.52 H new ATOM 0 HA CYS A 8 9.758 -4.472 -5.332 1.00 21.01 H new ATOM 0 HB2 CYS A 8 7.147 -4.126 -4.477 1.00 61.00 H new ATOM 0 HB3 CYS A 8 7.487 -5.761 -3.944 1.00 61.00 H new ATOM 104 N ARG A 9 8.301 -7.259 -6.257 1.00 41.52 N ATOM 105 CA ARG A 9 8.511 -8.687 -6.458 1.00 30.21 C ATOM 106 C ARG A 9 9.899 -8.958 -7.030 1.00 43.43 C ATOM 107 O ARG A 9 10.528 -9.966 -6.711 1.00 34.42 O ATOM 108 CB ARG A 9 7.442 -9.255 -7.394 1.00 3.21 C ATOM 109 CG ARG A 9 6.191 -9.728 -6.673 1.00 55.02 C ATOM 110 CD ARG A 9 6.451 -11.000 -5.882 1.00 74.31 C ATOM 111 NE ARG A 9 6.719 -12.141 -6.753 1.00 73.42 N ATOM 112 CZ ARG A 9 7.290 -13.266 -6.337 1.00 2.24 C ATOM 113 NH1 ARG A 9 7.651 -13.399 -5.068 1.00 23.21 N ATOM 114 NH2 ARG A 9 7.501 -14.260 -7.190 1.00 30.03 N ATOM 0 H ARG A 9 7.441 -6.897 -6.669 1.00 41.52 H new ATOM 0 HA ARG A 9 8.434 -9.179 -5.489 1.00 30.21 H new ATOM 0 HB2 ARG A 9 7.165 -8.492 -8.121 1.00 3.21 H new ATOM 0 HB3 ARG A 9 7.866 -10.089 -7.953 1.00 3.21 H new ATOM 0 HG2 ARG A 9 5.840 -8.946 -6.000 1.00 55.02 H new ATOM 0 HG3 ARG A 9 5.397 -9.905 -7.398 1.00 55.02 H new ATOM 0 HD2 ARG A 9 7.300 -10.845 -5.216 1.00 74.31 H new ATOM 0 HD3 ARG A 9 5.588 -11.219 -5.253 1.00 74.31 H new ATOM 0 HE ARG A 9 6.453 -12.070 -7.735 1.00 73.42 H new ATOM 0 HH11 ARG A 9 7.490 -12.637 -4.410 1.00 23.21 H new ATOM 0 HH12 ARG A 9 8.089 -14.264 -4.750 1.00 23.21 H new ATOM 0 HH21 ARG A 9 7.225 -14.161 -8.167 1.00 30.03 H new ATOM 0 HH22 ARG A 9 7.940 -15.123 -6.869 1.00 30.03 H new ATOM 128 N ALA A 10 10.371 -8.050 -7.878 1.00 43.53 N ATOM 129 CA ALA A 10 11.685 -8.189 -8.494 1.00 21.21 C ATOM 130 C ALA A 10 12.772 -8.351 -7.437 1.00 22.41 C ATOM 131 O ALA A 10 13.586 -9.271 -7.506 1.00 21.34 O ATOM 132 CB ALA A 10 11.983 -6.989 -9.380 1.00 51.12 C ATOM 0 H ALA A 10 9.863 -7.210 -8.154 1.00 43.53 H new ATOM 0 HA ALA A 10 11.676 -9.088 -9.110 1.00 21.21 H new ATOM 0 HB1 ALA A 10 12.967 -7.107 -9.833 1.00 51.12 H new ATOM 0 HB2 ALA A 10 11.229 -6.919 -10.164 1.00 51.12 H new ATOM 0 HB3 ALA A 10 11.967 -6.080 -8.779 1.00 51.12 H new ATOM 138 N GLY A 11 12.780 -7.450 -6.459 1.00 71.41 N ATOM 139 CA GLY A 11 13.772 -7.511 -5.402 1.00 63.30 C ATOM 140 C GLY A 11 13.934 -6.187 -4.682 1.00 20.44 C ATOM 141 O GLY A 11 15.015 -5.600 -4.687 1.00 1.52 O ATOM 0 H GLY A 11 12.117 -6.679 -6.380 1.00 71.41 H new ATOM 0 HA2 GLY A 11 13.486 -8.279 -4.683 1.00 63.30 H new ATOM 0 HA3 GLY A 11 14.731 -7.811 -5.825 1.00 63.30 H new ATOM 145 N GLN A 12 12.856 -5.717 -4.062 1.00 63.11 N ATOM 146 CA GLN A 12 12.884 -4.453 -3.336 1.00 52.34 C ATOM 147 C GLN A 12 12.153 -4.574 -2.003 1.00 62.22 C ATOM 148 O GLN A 12 11.557 -5.609 -1.701 1.00 54.54 O ATOM 149 CB GLN A 12 12.252 -3.343 -4.179 1.00 33.24 C ATOM 150 CG GLN A 12 12.892 -3.179 -5.547 1.00 40.35 C ATOM 151 CD GLN A 12 14.125 -2.298 -5.513 1.00 25.11 C ATOM 152 OE1 GLN A 12 14.067 -1.115 -5.848 1.00 1.42 O ATOM 153 NE2 GLN A 12 15.252 -2.872 -5.106 1.00 72.01 N ATOM 0 H GLN A 12 11.954 -6.192 -4.048 1.00 63.11 H new ATOM 0 HA GLN A 12 13.925 -4.200 -3.136 1.00 52.34 H new ATOM 0 HB2 GLN A 12 11.190 -3.555 -4.307 1.00 33.24 H new ATOM 0 HB3 GLN A 12 12.326 -2.400 -3.637 1.00 33.24 H new ATOM 0 HG2 GLN A 12 13.162 -4.160 -5.937 1.00 40.35 H new ATOM 0 HG3 GLN A 12 12.163 -2.751 -6.236 1.00 40.35 H new ATOM 0 HE21 GLN A 12 15.255 -3.856 -4.837 1.00 72.01 H new ATOM 0 HE22 GLN A 12 16.114 -2.329 -5.062 1.00 72.01 H new ATOM 162 N THR A 13 12.204 -3.511 -1.207 1.00 53.30 N ATOM 163 CA THR A 13 11.548 -3.499 0.095 1.00 44.44 C ATOM 164 C THR A 13 10.669 -2.264 0.256 1.00 4.42 C ATOM 165 O THR A 13 11.109 -1.140 0.010 1.00 13.23 O ATOM 166 CB THR A 13 12.576 -3.537 1.241 1.00 0.14 C ATOM 167 OG1 THR A 13 13.395 -2.363 1.205 1.00 41.13 O ATOM 168 CG2 THR A 13 13.452 -4.776 1.141 1.00 25.35 C ATOM 0 H THR A 13 12.693 -2.647 -1.441 1.00 53.30 H new ATOM 0 HA THR A 13 10.926 -4.393 0.145 1.00 44.44 H new ATOM 0 HB THR A 13 12.033 -3.571 2.185 1.00 0.14 H new ATOM 0 HG1 THR A 13 12.940 -1.663 0.692 1.00 41.13 H new ATOM 0 HG21 THR A 13 14.170 -4.781 1.961 1.00 25.35 H new ATOM 0 HG22 THR A 13 12.828 -5.668 1.199 1.00 25.35 H new ATOM 0 HG23 THR A 13 13.986 -4.768 0.191 1.00 25.35 H new ATOM 176 N CYS A 14 9.426 -2.479 0.672 1.00 53.43 N ATOM 177 CA CYS A 14 8.484 -1.383 0.867 1.00 50.12 C ATOM 178 C CYS A 14 9.057 -0.336 1.817 1.00 2.41 C ATOM 179 O CYS A 14 9.331 -0.623 2.983 1.00 52.50 O ATOM 180 CB CYS A 14 7.158 -1.914 1.415 1.00 0.12 C ATOM 181 SG CYS A 14 5.796 -0.705 1.367 1.00 60.13 S ATOM 0 H CYS A 14 9.047 -3.403 0.881 1.00 53.43 H new ATOM 0 HA CYS A 14 8.307 -0.912 -0.100 1.00 50.12 H new ATOM 0 HB2 CYS A 14 6.868 -2.795 0.843 1.00 0.12 H new ATOM 0 HB3 CYS A 14 7.306 -2.237 2.445 1.00 0.12 H new ATOM 186 N CYS A 15 9.236 0.880 1.311 1.00 63.22 N ATOM 187 CA CYS A 15 9.777 1.971 2.113 1.00 72.24 C ATOM 188 C CYS A 15 8.807 3.148 2.153 1.00 1.31 C ATOM 189 O CYS A 15 7.829 3.186 1.407 1.00 75.31 O ATOM 190 CB CYS A 15 11.125 2.425 1.550 1.00 1.44 C ATOM 191 SG CYS A 15 12.428 1.155 1.624 1.00 22.54 S ATOM 0 H CYS A 15 9.014 1.135 0.349 1.00 63.22 H new ATOM 0 HA CYS A 15 9.920 1.606 3.130 1.00 72.24 H new ATOM 0 HB2 CYS A 15 10.989 2.730 0.513 1.00 1.44 H new ATOM 0 HB3 CYS A 15 11.459 3.305 2.100 1.00 1.44 H new ATOM 196 N ARG A 16 9.086 4.108 3.029 1.00 24.22 N ATOM 197 CA ARG A 16 8.239 5.286 3.168 1.00 50.01 C ATOM 198 C ARG A 16 8.869 6.493 2.479 1.00 3.14 C ATOM 199 O ARG A 16 9.371 7.404 3.137 1.00 32.10 O ATOM 200 CB ARG A 16 7.999 5.597 4.646 1.00 31.45 C ATOM 201 CG ARG A 16 7.412 4.431 5.426 1.00 1.21 C ATOM 202 CD ARG A 16 7.030 4.843 6.839 1.00 34.42 C ATOM 203 NE ARG A 16 5.672 5.376 6.905 1.00 12.33 N ATOM 204 CZ ARG A 16 4.581 4.626 6.797 1.00 61.13 C ATOM 205 NH1 ARG A 16 4.688 3.317 6.618 1.00 23.50 N ATOM 206 NH2 ARG A 16 3.380 5.185 6.867 1.00 12.12 N ATOM 0 H ARG A 16 9.893 4.093 3.653 1.00 24.22 H new ATOM 0 HA ARG A 16 7.283 5.073 2.689 1.00 50.01 H new ATOM 0 HB2 ARG A 16 8.943 5.892 5.105 1.00 31.45 H new ATOM 0 HB3 ARG A 16 7.326 6.451 4.724 1.00 31.45 H new ATOM 0 HG2 ARG A 16 6.533 4.050 4.907 1.00 1.21 H new ATOM 0 HG3 ARG A 16 8.136 3.617 5.466 1.00 1.21 H new ATOM 0 HD2 ARG A 16 7.114 3.983 7.503 1.00 34.42 H new ATOM 0 HD3 ARG A 16 7.732 5.594 7.200 1.00 34.42 H new ATOM 0 HE ARG A 16 5.555 6.380 7.042 1.00 12.33 H new ATOM 0 HH11 ARG A 16 5.610 2.883 6.563 1.00 23.50 H new ATOM 0 HH12 ARG A 16 3.849 2.743 6.535 1.00 23.50 H new ATOM 0 HH21 ARG A 16 3.293 6.192 7.004 1.00 12.12 H new ATOM 0 HH22 ARG A 16 2.543 4.608 6.784 1.00 12.12 H new ATOM 220 N GLY A 17 8.840 6.492 1.150 1.00 11.11 N ATOM 221 CA GLY A 17 9.412 7.591 0.395 1.00 51.34 C ATOM 222 C GLY A 17 8.770 8.922 0.732 1.00 51.44 C ATOM 223 O GLY A 17 7.962 9.014 1.657 1.00 5.23 O ATOM 0 H GLY A 17 8.431 5.750 0.583 1.00 11.11 H new ATOM 0 HA2 GLY A 17 10.482 7.647 0.594 1.00 51.34 H new ATOM 0 HA3 GLY A 17 9.296 7.395 -0.671 1.00 51.34 H new ATOM 227 N LEU A 18 9.129 9.958 -0.019 1.00 64.42 N ATOM 228 CA LEU A 18 8.584 11.292 0.205 1.00 30.15 C ATOM 229 C LEU A 18 7.063 11.285 0.088 1.00 42.31 C ATOM 230 O LEU A 18 6.358 11.727 0.996 1.00 51.24 O ATOM 231 CB LEU A 18 9.180 12.283 -0.795 1.00 50.25 C ATOM 232 CG LEU A 18 10.560 12.842 -0.446 1.00 70.34 C ATOM 233 CD1 LEU A 18 11.271 13.330 -1.699 1.00 72.42 C ATOM 234 CD2 LEU A 18 10.438 13.966 0.572 1.00 24.31 C ATOM 0 H LEU A 18 9.796 9.899 -0.789 1.00 64.42 H new ATOM 0 HA LEU A 18 8.851 11.602 1.215 1.00 30.15 H new ATOM 0 HB2 LEU A 18 9.244 11.794 -1.767 1.00 50.25 H new ATOM 0 HB3 LEU A 18 8.489 13.119 -0.904 1.00 50.25 H new ATOM 0 HG LEU A 18 11.154 12.042 -0.005 1.00 70.34 H new ATOM 0 HD11 LEU A 18 12.251 13.724 -1.431 1.00 72.42 H new ATOM 0 HD12 LEU A 18 11.392 12.500 -2.395 1.00 72.42 H new ATOM 0 HD13 LEU A 18 10.680 14.116 -2.170 1.00 72.42 H new ATOM 0 HD21 LEU A 18 11.430 14.352 0.809 1.00 24.31 H new ATOM 0 HD22 LEU A 18 9.826 14.767 0.158 1.00 24.31 H new ATOM 0 HD23 LEU A 18 9.971 13.585 1.480 1.00 24.31 H new ATOM 246 N HIS A 19 6.564 10.779 -1.035 1.00 53.33 N ATOM 247 CA HIS A 19 5.126 10.712 -1.270 1.00 53.34 C ATOM 248 C HIS A 19 4.415 10.036 -0.102 1.00 1.11 C ATOM 249 O HIS A 19 3.409 10.536 0.399 1.00 11.31 O ATOM 250 CB HIS A 19 4.834 9.956 -2.567 1.00 23.44 C ATOM 251 CG HIS A 19 3.461 10.204 -3.109 1.00 73.03 C ATOM 252 ND1 HIS A 19 3.157 11.270 -3.930 1.00 61.52 N ATOM 253 CD2 HIS A 19 2.306 9.516 -2.946 1.00 4.23 C ATOM 254 CE1 HIS A 19 1.875 11.227 -4.247 1.00 2.44 C ATOM 255 NE2 HIS A 19 1.336 10.173 -3.662 1.00 62.43 N ATOM 0 H HIS A 19 7.134 10.410 -1.796 1.00 53.33 H new ATOM 0 HA HIS A 19 4.750 11.731 -1.360 1.00 53.34 H new ATOM 0 HB2 HIS A 19 5.570 10.243 -3.318 1.00 23.44 H new ATOM 0 HB3 HIS A 19 4.959 8.888 -2.391 1.00 23.44 H new ATOM 0 HD2 HIS A 19 2.173 8.618 -2.362 1.00 4.23 H new ATOM 0 HE1 HIS A 19 1.356 11.934 -4.877 1.00 2.44 H new ATOM 0 HE2 HIS A 19 0.358 9.892 -3.731 1.00 62.43 H new ATOM 263 N GLY A 20 4.946 8.895 0.327 1.00 33.21 N ATOM 264 CA GLY A 20 4.349 8.168 1.432 1.00 14.44 C ATOM 265 C GLY A 20 4.635 6.681 1.371 1.00 5.22 C ATOM 266 O GLY A 20 5.084 6.088 2.352 1.00 22.42 O ATOM 0 H GLY A 20 5.779 8.461 -0.071 1.00 33.21 H new ATOM 0 HA2 GLY A 20 4.727 8.569 2.373 1.00 14.44 H new ATOM 0 HA3 GLY A 20 3.271 8.328 1.427 1.00 14.44 H new ATOM 270 N TYR A 21 4.375 6.077 0.217 1.00 11.23 N ATOM 271 CA TYR A 21 4.604 4.649 0.033 1.00 0.13 C ATOM 272 C TYR A 21 5.401 4.385 -1.241 1.00 35.22 C ATOM 273 O TYR A 21 5.145 4.987 -2.282 1.00 42.35 O ATOM 274 CB TYR A 21 3.271 3.900 -0.021 1.00 3.25 C ATOM 275 CG TYR A 21 2.604 3.754 1.328 1.00 12.43 C ATOM 276 CD1 TYR A 21 1.542 4.573 1.692 1.00 34.30 C ATOM 277 CD2 TYR A 21 3.035 2.797 2.239 1.00 51.23 C ATOM 278 CE1 TYR A 21 0.929 4.443 2.924 1.00 44.44 C ATOM 279 CE2 TYR A 21 2.428 2.660 3.472 1.00 73.20 C ATOM 280 CZ TYR A 21 1.376 3.485 3.810 1.00 52.51 C ATOM 281 OH TYR A 21 0.768 3.353 5.037 1.00 33.42 O ATOM 0 H TYR A 21 4.005 6.554 -0.605 1.00 11.23 H new ATOM 0 HA TYR A 21 5.182 4.287 0.883 1.00 0.13 H new ATOM 0 HB2 TYR A 21 2.596 4.426 -0.696 1.00 3.25 H new ATOM 0 HB3 TYR A 21 3.437 2.909 -0.444 1.00 3.25 H new ATOM 0 HD1 TYR A 21 1.190 5.324 1.000 1.00 34.30 H new ATOM 0 HD2 TYR A 21 3.859 2.149 1.978 1.00 51.23 H new ATOM 0 HE1 TYR A 21 0.105 5.088 3.191 1.00 44.44 H new ATOM 0 HE2 TYR A 21 2.775 1.911 4.168 1.00 73.20 H new ATOM 0 HH TYR A 21 1.201 2.632 5.541 1.00 33.42 H new ATOM 291 N GLY A 22 6.368 3.477 -1.149 1.00 1.34 N ATOM 292 CA GLY A 22 7.188 3.147 -2.300 1.00 12.51 C ATOM 293 C GLY A 22 8.308 2.185 -1.957 1.00 50.45 C ATOM 294 O GLY A 22 9.032 2.385 -0.981 1.00 53.45 O ATOM 0 H GLY A 22 6.598 2.964 -0.298 1.00 1.34 H new ATOM 0 HA2 GLY A 22 6.560 2.708 -3.075 1.00 12.51 H new ATOM 0 HA3 GLY A 22 7.613 4.062 -2.714 1.00 12.51 H new ATOM 298 N CYS A 23 8.451 1.137 -2.761 1.00 24.21 N ATOM 299 CA CYS A 23 9.490 0.138 -2.538 1.00 12.14 C ATOM 300 C CYS A 23 10.862 0.685 -2.921 1.00 11.05 C ATOM 301 O CYS A 23 11.067 1.149 -4.043 1.00 33.04 O ATOM 302 CB CYS A 23 9.190 -1.128 -3.343 1.00 25.03 C ATOM 303 SG CYS A 23 8.000 -2.252 -2.545 1.00 33.41 S ATOM 0 H CYS A 23 7.861 0.957 -3.573 1.00 24.21 H new ATOM 0 HA CYS A 23 9.501 -0.109 -1.476 1.00 12.14 H new ATOM 0 HB2 CYS A 23 8.803 -0.841 -4.321 1.00 25.03 H new ATOM 0 HB3 CYS A 23 10.122 -1.666 -3.515 1.00 25.03 H new ATOM 308 N CYS A 24 11.799 0.627 -1.980 1.00 62.14 N ATOM 309 CA CYS A 24 13.152 1.116 -2.217 1.00 60.13 C ATOM 310 C CYS A 24 13.752 0.473 -3.464 1.00 64.41 C ATOM 311 O CYS A 24 14.971 0.457 -3.641 1.00 14.41 O ATOM 312 CB CYS A 24 14.040 0.830 -1.005 1.00 31.24 C ATOM 313 SG CYS A 24 13.848 2.026 0.356 1.00 30.31 S ATOM 0 H CYS A 24 11.646 0.246 -1.046 1.00 62.14 H new ATOM 0 HA CYS A 24 13.100 2.193 -2.374 1.00 60.13 H new ATOM 0 HB2 CYS A 24 13.815 -0.169 -0.631 1.00 31.24 H new ATOM 0 HB3 CYS A 24 15.082 0.824 -1.325 1.00 31.24 H new TER 318 CYS A 24