USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 146 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 GLY N :NH3+ -121:sc= 0.134 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0193 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0405 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.187 1.111 -11.994 1.00 71.51 N ATOM 2 CA GLY A 1 9.693 0.788 -10.652 1.00 60.42 C ATOM 3 C GLY A 1 8.912 -0.374 -10.060 1.00 54.44 C ATOM 4 O GLY A 1 8.123 -1.003 -10.766 1.00 24.23 O ATOM 0 H1 GLY A 1 9.957 1.017 -12.687 1.00 71.51 H new ATOM 0 H2 GLY A 1 8.417 0.457 -12.241 1.00 71.51 H new ATOM 0 H3 GLY A 1 8.829 2.087 -12.004 1.00 71.51 H new ATOM 0 HA2 GLY A 1 10.751 0.534 -10.706 1.00 60.42 H new ATOM 0 HA3 GLY A 1 9.608 1.660 -10.004 1.00 60.42 H new ATOM 8 N SER A 2 9.139 -0.692 -8.781 1.00 51.40 N ATOM 9 CA SER A 2 8.468 -1.777 -8.057 1.00 51.35 C ATOM 10 C SER A 2 8.255 -1.387 -6.590 1.00 74.25 C ATOM 11 O SER A 2 8.612 -0.274 -6.185 1.00 51.23 O ATOM 12 CB SER A 2 9.270 -3.082 -8.198 1.00 21.24 C ATOM 13 OG SER A 2 9.308 -3.478 -9.552 1.00 0.12 O ATOM 0 H SER A 2 9.813 -0.188 -8.205 1.00 51.40 H new ATOM 0 HA SER A 2 7.484 -1.948 -8.493 1.00 51.35 H new ATOM 0 HB2 SER A 2 10.283 -2.939 -7.823 1.00 21.24 H new ATOM 0 HB3 SER A 2 8.815 -3.866 -7.593 1.00 21.24 H new ATOM 0 HG SER A 2 9.821 -4.309 -9.636 1.00 0.12 H new ATOM 19 N GLY A 3 7.658 -2.276 -5.791 1.00 2.50 N ATOM 20 CA GLY A 3 7.390 -2.019 -4.385 1.00 44.34 C ATOM 21 C GLY A 3 6.299 -0.970 -4.226 1.00 32.42 C ATOM 22 O GLY A 3 5.394 -0.880 -5.060 1.00 24.11 O ATOM 0 H GLY A 3 7.349 -3.195 -6.108 1.00 2.50 H new ATOM 0 HA2 GLY A 3 7.087 -2.943 -3.893 1.00 44.34 H new ATOM 0 HA3 GLY A 3 8.301 -1.680 -3.892 1.00 44.34 H new ATOM 26 N CYS A 4 6.328 -0.213 -3.129 1.00 10.13 N ATOM 27 CA CYS A 4 5.371 0.843 -2.824 1.00 5.34 C ATOM 28 C CYS A 4 6.112 2.094 -2.339 1.00 11.10 C ATOM 29 O CYS A 4 7.326 2.174 -2.515 1.00 74.11 O ATOM 30 CB CYS A 4 4.353 0.302 -1.819 1.00 51.33 C ATOM 31 SG CYS A 4 2.826 1.285 -1.803 1.00 65.14 S ATOM 0 H CYS A 4 7.041 -0.324 -2.408 1.00 10.13 H new ATOM 0 HA CYS A 4 4.819 1.148 -3.713 1.00 5.34 H new ATOM 0 HB2 CYS A 4 4.116 -0.733 -2.065 1.00 51.33 H new ATOM 0 HB3 CYS A 4 4.793 0.300 -0.822 1.00 51.33 H new ATOM 36 N ASP A 5 5.403 3.085 -1.789 1.00 24.41 N ATOM 37 CA ASP A 5 5.915 4.335 -1.247 1.00 10.11 C ATOM 38 C ASP A 5 5.004 4.687 -0.084 1.00 33.22 C ATOM 39 O ASP A 5 3.865 4.201 -0.023 1.00 15.25 O ATOM 40 CB ASP A 5 5.798 5.498 -2.239 1.00 60.25 C ATOM 41 CG ASP A 5 7.007 5.613 -3.143 1.00 15.04 C ATOM 42 OD1 ASP A 5 7.039 4.919 -4.184 1.00 64.43 O ATOM 43 OD2 ASP A 5 7.882 6.459 -2.853 1.00 3.40 O ATOM 0 H ASP A 5 4.388 3.025 -1.708 1.00 24.41 H new ATOM 0 HA ASP A 5 6.965 4.201 -0.988 1.00 10.11 H new ATOM 0 HB2 ASP A 5 4.904 5.363 -2.848 1.00 60.25 H new ATOM 0 HB3 ASP A 5 5.670 6.430 -1.688 1.00 60.25 H new ATOM 48 N ASP A 6 5.496 5.547 0.801 1.00 23.14 N ATOM 49 CA ASP A 6 4.775 6.031 1.970 1.00 0.33 C ATOM 50 C ASP A 6 3.621 6.913 1.500 1.00 30.34 C ATOM 51 O ASP A 6 2.552 6.837 2.104 1.00 42.03 O ATOM 52 CB ASP A 6 5.709 6.791 2.932 1.00 24.43 C ATOM 53 CG ASP A 6 5.264 8.239 3.135 1.00 41.50 C ATOM 54 OD1 ASP A 6 4.405 8.494 4.004 1.00 62.13 O ATOM 55 OD2 ASP A 6 5.743 9.093 2.360 1.00 22.44 O ATOM 0 H ASP A 6 6.435 5.937 0.721 1.00 23.14 H new ATOM 0 HA ASP A 6 4.379 5.183 2.529 1.00 0.33 H new ATOM 0 HB2 ASP A 6 5.732 6.280 3.895 1.00 24.43 H new ATOM 0 HB3 ASP A 6 6.725 6.776 2.539 1.00 24.43 H new ATOM 60 N LYS A 7 3.799 7.620 0.369 1.00 22.42 N ATOM 61 CA LYS A 7 2.837 8.538 -0.255 1.00 15.41 C ATOM 62 C LYS A 7 1.454 7.903 -0.375 1.00 50.30 C ATOM 63 O LYS A 7 0.427 8.574 -0.401 1.00 2.14 O ATOM 64 CB LYS A 7 3.321 8.924 -1.665 1.00 53.33 C ATOM 65 CG LYS A 7 4.730 9.526 -1.796 1.00 55.51 C ATOM 66 CD LYS A 7 4.823 10.983 -1.333 1.00 53.22 C ATOM 67 CE LYS A 7 6.196 11.556 -1.720 1.00 1.12 C ATOM 68 NZ LYS A 7 6.192 13.034 -1.745 1.00 23.14 N ATOM 0 H LYS A 7 4.668 7.560 -0.161 1.00 22.42 H new ATOM 0 HA LYS A 7 2.766 9.420 0.381 1.00 15.41 H new ATOM 0 HB2 LYS A 7 3.278 8.032 -2.291 1.00 53.33 H new ATOM 0 HB3 LYS A 7 2.611 9.639 -2.080 1.00 53.33 H new ATOM 0 HG2 LYS A 7 5.428 8.924 -1.214 1.00 55.51 H new ATOM 0 HG3 LYS A 7 5.046 9.464 -2.837 1.00 55.51 H new ATOM 0 HD2 LYS A 7 4.029 11.573 -1.791 1.00 53.22 H new ATOM 0 HD3 LYS A 7 4.683 11.043 -0.254 1.00 53.22 H new ATOM 0 HE2 LYS A 7 6.947 11.207 -1.011 1.00 1.12 H new ATOM 0 HE3 LYS A 7 6.483 11.178 -2.701 1.00 1.12 H new ATOM 0 HZ1 LYS A 7 7.136 13.379 -2.010 1.00 23.14 H new ATOM 0 HZ2 LYS A 7 5.494 13.368 -2.440 1.00 23.14 H new ATOM 0 HZ3 LYS A 7 5.943 13.396 -0.803 1.00 23.14 H new ATOM 82 N CYS A 8 1.451 6.581 -0.509 1.00 52.41 N ATOM 83 CA CYS A 8 0.293 5.735 -0.636 1.00 13.55 C ATOM 84 C CYS A 8 -0.584 5.689 0.624 1.00 12.41 C ATOM 85 O CYS A 8 -1.789 5.458 0.523 1.00 62.23 O ATOM 86 CB CYS A 8 0.828 4.346 -0.932 1.00 41.14 C ATOM 87 SG CYS A 8 -0.495 3.168 -1.115 1.00 0.53 S ATOM 0 H CYS A 8 2.320 6.047 -0.532 1.00 52.41 H new ATOM 0 HA CYS A 8 -0.352 6.129 -1.422 1.00 13.55 H new ATOM 0 HB2 CYS A 8 1.425 4.371 -1.844 1.00 41.14 H new ATOM 0 HB3 CYS A 8 1.490 4.030 -0.126 1.00 41.14 H new ATOM 92 N GLY A 9 0.013 5.798 1.811 1.00 1.51 N ATOM 93 CA GLY A 9 -0.679 5.764 3.094 1.00 60.20 C ATOM 94 C GLY A 9 -0.432 4.432 3.805 1.00 35.24 C ATOM 95 O GLY A 9 -1.145 4.095 4.753 1.00 21.32 O ATOM 0 H GLY A 9 1.022 5.916 1.906 1.00 1.51 H new ATOM 0 HA2 GLY A 9 -0.334 6.586 3.721 1.00 60.20 H new ATOM 0 HA3 GLY A 9 -1.749 5.907 2.940 1.00 60.20 H new ATOM 99 N CYS A 10 0.507 3.618 3.306 1.00 12.13 N ATOM 100 CA CYS A 10 0.885 2.332 3.863 1.00 22.51 C ATOM 101 C CYS A 10 2.396 2.253 3.859 1.00 62.25 C ATOM 102 O CYS A 10 3.007 2.731 2.899 1.00 54.50 O ATOM 103 CB CYS A 10 0.303 1.177 3.033 1.00 64.20 C ATOM 104 SG CYS A 10 1.060 0.726 1.406 1.00 13.10 S ATOM 0 H CYS A 10 1.040 3.856 2.469 1.00 12.13 H new ATOM 0 HA CYS A 10 0.492 2.242 4.876 1.00 22.51 H new ATOM 0 HB2 CYS A 10 0.327 0.285 3.659 1.00 64.20 H new ATOM 0 HB3 CYS A 10 -0.746 1.408 2.848 1.00 64.20 H new ATOM 109 N ALA A 11 2.943 1.532 4.832 1.00 32.54 N ATOM 110 CA ALA A 11 4.366 1.337 4.996 1.00 24.23 C ATOM 111 C ALA A 11 4.993 0.865 3.693 1.00 72.31 C ATOM 112 O ALA A 11 4.421 0.005 3.001 1.00 5.01 O ATOM 113 CB ALA A 11 4.615 0.299 6.090 1.00 72.01 C ATOM 0 H ALA A 11 2.388 1.057 5.544 1.00 32.54 H new ATOM 0 HA ALA A 11 4.821 2.286 5.279 1.00 24.23 H new ATOM 0 HB1 ALA A 11 5.688 0.151 6.214 1.00 72.01 H new ATOM 0 HB2 ALA A 11 4.186 0.650 7.029 1.00 72.01 H new ATOM 0 HB3 ALA A 11 4.149 -0.645 5.808 1.00 72.01 H new ATOM 119 N VAL A 12 6.154 1.443 3.389 1.00 3.14 N ATOM 120 CA VAL A 12 6.949 1.137 2.214 1.00 73.33 C ATOM 121 C VAL A 12 7.243 -0.370 2.183 1.00 61.32 C ATOM 122 O VAL A 12 6.913 -0.951 1.146 1.00 41.34 O ATOM 123 CB VAL A 12 8.205 2.023 2.136 1.00 63.44 C ATOM 124 CG1 VAL A 12 8.854 1.887 0.754 1.00 11.34 C ATOM 125 CG2 VAL A 12 7.861 3.499 2.402 1.00 24.21 C ATOM 0 H VAL A 12 6.576 2.161 3.978 1.00 3.14 H new ATOM 0 HA VAL A 12 6.387 1.375 1.311 1.00 73.33 H new ATOM 0 HB VAL A 12 8.903 1.689 2.904 1.00 63.44 H new ATOM 0 HG11 VAL A 12 9.742 2.517 0.706 1.00 11.34 H new ATOM 0 HG12 VAL A 12 9.136 0.848 0.585 1.00 11.34 H new ATOM 0 HG13 VAL A 12 8.145 2.200 -0.013 1.00 11.34 H new ATOM 0 HG21 VAL A 12 8.768 4.101 2.340 1.00 24.21 H new ATOM 0 HG22 VAL A 12 7.144 3.845 1.657 1.00 24.21 H new ATOM 0 HG23 VAL A 12 7.427 3.598 3.397 1.00 24.21 H new ATOM 135 N PRO A 13 7.768 -1.012 3.263 1.00 72.15 N ATOM 136 CA PRO A 13 8.031 -2.448 3.289 1.00 70.30 C ATOM 137 C PRO A 13 6.684 -3.182 3.373 1.00 53.35 C ATOM 138 O PRO A 13 6.246 -3.672 4.419 1.00 4.03 O ATOM 139 CB PRO A 13 8.945 -2.696 4.496 1.00 21.21 C ATOM 140 CG PRO A 13 8.515 -1.610 5.469 1.00 72.11 C ATOM 141 CD PRO A 13 8.216 -0.439 4.537 1.00 60.34 C ATOM 0 HA PRO A 13 8.531 -2.821 2.395 1.00 70.30 H new ATOM 0 HB2 PRO A 13 8.803 -3.693 4.913 1.00 21.21 H new ATOM 0 HB3 PRO A 13 9.999 -2.608 4.231 1.00 21.21 H new ATOM 0 HG2 PRO A 13 7.638 -1.905 6.046 1.00 72.11 H new ATOM 0 HG3 PRO A 13 9.302 -1.370 6.184 1.00 72.11 H new ATOM 0 HD2 PRO A 13 7.447 0.206 4.962 1.00 60.34 H new ATOM 0 HD3 PRO A 13 9.104 0.176 4.393 1.00 60.34 H new ATOM 149 N CYS A 14 5.999 -3.220 2.235 1.00 53.51 N ATOM 150 CA CYS A 14 4.707 -3.835 2.026 1.00 75.25 C ATOM 151 C CYS A 14 4.827 -5.333 2.365 1.00 52.33 C ATOM 152 O CYS A 14 5.620 -6.013 1.709 1.00 13.11 O ATOM 153 CB CYS A 14 4.327 -3.594 0.558 1.00 54.44 C ATOM 154 SG CYS A 14 3.201 -2.231 0.171 1.00 41.00 S ATOM 0 H CYS A 14 6.361 -2.792 1.383 1.00 53.51 H new ATOM 0 HA CYS A 14 3.928 -3.415 2.663 1.00 75.25 H new ATOM 0 HB2 CYS A 14 5.249 -3.432 -0.001 1.00 54.44 H new ATOM 0 HB3 CYS A 14 3.880 -4.512 0.176 1.00 54.44 H new ATOM 159 N PRO A 15 4.045 -5.880 3.318 1.00 22.04 N ATOM 160 CA PRO A 15 4.100 -7.292 3.719 1.00 40.31 C ATOM 161 C PRO A 15 3.530 -8.267 2.673 1.00 45.12 C ATOM 162 O PRO A 15 3.117 -9.378 3.004 1.00 34.11 O ATOM 163 CB PRO A 15 3.358 -7.343 5.059 1.00 42.40 C ATOM 164 CG PRO A 15 2.308 -6.249 4.910 1.00 42.31 C ATOM 165 CD PRO A 15 3.070 -5.172 4.143 1.00 3.11 C ATOM 0 HA PRO A 15 5.131 -7.633 3.809 1.00 40.31 H new ATOM 0 HB2 PRO A 15 2.903 -8.318 5.232 1.00 42.40 H new ATOM 0 HB3 PRO A 15 4.026 -7.150 5.898 1.00 42.40 H new ATOM 0 HG2 PRO A 15 1.433 -6.597 4.362 1.00 42.31 H new ATOM 0 HG3 PRO A 15 1.956 -5.888 5.876 1.00 42.31 H new ATOM 0 HD2 PRO A 15 2.394 -4.580 3.526 1.00 3.11 H new ATOM 0 HD3 PRO A 15 3.565 -4.482 4.827 1.00 3.11 H new ATOM 173 N GLY A 16 3.451 -7.865 1.407 1.00 51.30 N ATOM 174 CA GLY A 16 2.963 -8.619 0.277 1.00 61.15 C ATOM 175 C GLY A 16 2.474 -7.604 -0.742 1.00 4.44 C ATOM 176 O GLY A 16 3.067 -6.529 -0.897 1.00 52.22 O ATOM 0 H GLY A 16 3.752 -6.930 1.134 1.00 51.30 H new ATOM 0 HA2 GLY A 16 3.753 -9.241 -0.144 1.00 61.15 H new ATOM 0 HA3 GLY A 16 2.156 -9.287 0.576 1.00 61.15 H new ATOM 180 N GLY A 17 1.383 -7.920 -1.418 1.00 15.40 N ATOM 181 CA GLY A 17 0.760 -7.089 -2.422 1.00 20.53 C ATOM 182 C GLY A 17 -0.683 -6.912 -2.010 1.00 63.53 C ATOM 183 O GLY A 17 -0.984 -6.054 -1.180 1.00 54.35 O ATOM 0 H GLY A 17 0.890 -8.801 -1.273 1.00 15.40 H new ATOM 0 HA2 GLY A 17 1.263 -6.125 -2.492 1.00 20.53 H new ATOM 0 HA3 GLY A 17 0.827 -7.555 -3.405 1.00 20.53 H new ATOM 187 N THR A 18 -1.550 -7.772 -2.523 1.00 64.12 N ATOM 188 CA THR A 18 -2.981 -7.767 -2.276 1.00 42.43 C ATOM 189 C THR A 18 -3.395 -8.027 -0.822 1.00 14.43 C ATOM 190 O THR A 18 -4.527 -7.707 -0.445 1.00 43.31 O ATOM 191 CB THR A 18 -3.606 -8.781 -3.237 1.00 11.15 C ATOM 192 OG1 THR A 18 -2.948 -10.028 -3.100 1.00 25.44 O ATOM 193 CG2 THR A 18 -3.454 -8.334 -4.698 1.00 41.43 C ATOM 0 H THR A 18 -1.261 -8.524 -3.149 1.00 64.12 H new ATOM 0 HA THR A 18 -3.352 -6.758 -2.457 1.00 42.43 H new ATOM 0 HB THR A 18 -4.665 -8.861 -2.990 1.00 11.15 H new ATOM 0 HG1 THR A 18 -3.349 -10.678 -3.714 1.00 25.44 H new ATOM 0 HG21 THR A 18 -3.908 -9.076 -5.355 1.00 41.43 H new ATOM 0 HG22 THR A 18 -3.950 -7.373 -4.838 1.00 41.43 H new ATOM 0 HG23 THR A 18 -2.396 -8.235 -4.940 1.00 41.43 H new ATOM 201 N GLY A 19 -2.516 -8.596 0.013 1.00 75.23 N ATOM 202 CA GLY A 19 -2.829 -8.857 1.417 1.00 10.00 C ATOM 203 C GLY A 19 -3.059 -7.539 2.161 1.00 4.42 C ATOM 204 O GLY A 19 -3.904 -7.439 3.049 1.00 1.41 O ATOM 0 H GLY A 19 -1.578 -8.885 -0.265 1.00 75.23 H new ATOM 0 HA2 GLY A 19 -3.718 -9.483 1.489 1.00 10.00 H new ATOM 0 HA3 GLY A 19 -2.012 -9.408 1.883 1.00 10.00 H new ATOM 208 N CYS A 20 -2.288 -6.514 1.797 1.00 10.11 N ATOM 209 CA CYS A 20 -2.338 -5.170 2.366 1.00 32.44 C ATOM 210 C CYS A 20 -3.596 -4.428 1.885 1.00 23.21 C ATOM 211 O CYS A 20 -4.101 -4.732 0.805 1.00 33.34 O ATOM 212 CB CYS A 20 -1.044 -4.493 1.914 1.00 73.32 C ATOM 213 SG CYS A 20 -0.797 -2.717 2.152 1.00 71.04 S ATOM 0 H CYS A 20 -1.582 -6.603 1.066 1.00 10.11 H new ATOM 0 HA CYS A 20 -2.406 -5.176 3.454 1.00 32.44 H new ATOM 0 HB2 CYS A 20 -0.223 -5.001 2.420 1.00 73.32 H new ATOM 0 HB3 CYS A 20 -0.934 -4.692 0.848 1.00 73.32 H new ATOM 218 N ARG A 21 -4.069 -3.402 2.613 1.00 2.55 N ATOM 219 CA ARG A 21 -5.270 -2.631 2.242 1.00 13.32 C ATOM 220 C ARG A 21 -4.929 -1.554 1.207 1.00 23.12 C ATOM 221 O ARG A 21 -5.187 -0.364 1.397 1.00 14.23 O ATOM 222 CB ARG A 21 -6.000 -2.124 3.507 1.00 53.31 C ATOM 223 CG ARG A 21 -5.293 -1.135 4.441 1.00 3.31 C ATOM 224 CD ARG A 21 -6.210 -0.723 5.608 1.00 41.54 C ATOM 225 NE ARG A 21 -5.572 0.292 6.465 1.00 24.15 N ATOM 226 CZ ARG A 21 -4.530 0.095 7.287 1.00 42.14 C ATOM 227 NH1 ARG A 21 -4.109 -1.135 7.575 1.00 44.12 N ATOM 228 NH2 ARG A 21 -3.896 1.143 7.794 1.00 1.41 N ATOM 0 H ARG A 21 -3.629 -3.083 3.476 1.00 2.55 H new ATOM 0 HA ARG A 21 -5.989 -3.278 1.740 1.00 13.32 H new ATOM 0 HB2 ARG A 21 -6.931 -1.659 3.183 1.00 53.31 H new ATOM 0 HB3 ARG A 21 -6.270 -2.997 4.100 1.00 53.31 H new ATOM 0 HG2 ARG A 21 -4.382 -1.587 4.832 1.00 3.31 H new ATOM 0 HG3 ARG A 21 -4.994 -0.250 3.880 1.00 3.31 H new ATOM 0 HD2 ARG A 21 -7.148 -0.331 5.214 1.00 41.54 H new ATOM 0 HD3 ARG A 21 -6.458 -1.601 6.205 1.00 41.54 H new ATOM 0 HE ARG A 21 -5.960 1.235 6.430 1.00 24.15 H new ATOM 0 HH11 ARG A 21 -4.580 -1.943 7.169 1.00 44.12 H new ATOM 0 HH12 ARG A 21 -3.315 -1.269 8.202 1.00 44.12 H new ATOM 0 HH21 ARG A 21 -4.202 2.087 7.558 1.00 1.41 H new ATOM 0 HH22 ARG A 21 -3.103 1.005 8.420 1.00 1.41 H new ATOM 242 N CYS A 22 -4.187 -1.957 0.172 1.00 44.20 N ATOM 243 CA CYS A 22 -3.737 -1.078 -0.893 1.00 30.52 C ATOM 244 C CYS A 22 -4.863 -0.630 -1.808 1.00 14.10 C ATOM 245 O CYS A 22 -5.155 0.563 -1.830 1.00 2.10 O ATOM 246 CB CYS A 22 -2.578 -1.705 -1.680 1.00 44.25 C ATOM 247 SG CYS A 22 -0.900 -1.163 -1.247 1.00 43.22 S ATOM 0 H CYS A 22 -3.880 -2.923 0.055 1.00 44.20 H new ATOM 0 HA CYS A 22 -3.364 -0.174 -0.412 1.00 30.52 H new ATOM 0 HB2 CYS A 22 -2.628 -2.786 -1.553 1.00 44.25 H new ATOM 0 HB3 CYS A 22 -2.738 -1.501 -2.739 1.00 44.25 H new ATOM 252 N THR A 23 -5.468 -1.535 -2.567 1.00 43.22 N ATOM 253 CA THR A 23 -6.540 -1.225 -3.498 1.00 71.41 C ATOM 254 C THR A 23 -7.865 -0.965 -2.774 1.00 14.02 C ATOM 255 O THR A 23 -8.834 -1.690 -2.977 1.00 35.31 O ATOM 256 CB THR A 23 -6.617 -2.364 -4.523 1.00 41.45 C ATOM 257 OG1 THR A 23 -6.659 -3.624 -3.883 1.00 52.13 O ATOM 258 CG2 THR A 23 -5.387 -2.383 -5.440 1.00 31.15 C ATOM 0 H THR A 23 -5.220 -2.524 -2.551 1.00 43.22 H new ATOM 0 HA THR A 23 -6.330 -0.294 -4.025 1.00 71.41 H new ATOM 0 HB THR A 23 -7.524 -2.186 -5.100 1.00 41.45 H new ATOM 0 HG1 THR A 23 -6.710 -4.332 -4.558 1.00 52.13 H new ATOM 0 HG21 THR A 23 -5.477 -3.203 -6.153 1.00 31.15 H new ATOM 0 HG22 THR A 23 -5.321 -1.438 -5.980 1.00 31.15 H new ATOM 0 HG23 THR A 23 -4.488 -2.521 -4.840 1.00 31.15 H new ATOM 266 N SER A 24 -7.892 0.038 -1.898 1.00 73.22 N ATOM 267 CA SER A 24 -9.058 0.416 -1.129 1.00 54.53 C ATOM 268 C SER A 24 -9.887 1.431 -1.908 1.00 1.14 C ATOM 269 O SER A 24 -9.339 2.290 -2.605 1.00 31.33 O ATOM 270 CB SER A 24 -8.590 1.018 0.200 1.00 14.40 C ATOM 271 OG SER A 24 -9.448 0.647 1.261 1.00 54.11 O ATOM 0 H SER A 24 -7.077 0.621 -1.704 1.00 73.22 H new ATOM 0 HA SER A 24 -9.680 -0.458 -0.937 1.00 54.53 H new ATOM 0 HB2 SER A 24 -7.575 0.684 0.416 1.00 14.40 H new ATOM 0 HB3 SER A 24 -8.557 2.104 0.118 1.00 14.40 H new ATOM 0 HG SER A 24 -9.125 1.043 2.097 1.00 54.11 H new ATOM 277 N ALA A 25 -11.199 1.329 -1.743 1.00 73.31 N ATOM 278 CA ALA A 25 -12.219 2.169 -2.330 1.00 42.55 C ATOM 279 C ALA A 25 -13.419 2.169 -1.373 1.00 43.24 C ATOM 280 O ALA A 25 -13.526 1.308 -0.487 1.00 4.25 O ATOM 281 CB ALA A 25 -12.573 1.637 -3.722 1.00 44.43 C ATOM 0 H ALA A 25 -11.601 0.602 -1.151 1.00 73.31 H new ATOM 0 HA ALA A 25 -11.879 3.196 -2.463 1.00 42.55 H new ATOM 0 HB1 ALA A 25 -13.342 2.268 -4.168 1.00 44.43 H new ATOM 0 HB2 ALA A 25 -11.684 1.648 -4.353 1.00 44.43 H new ATOM 0 HB3 ALA A 25 -12.945 0.616 -3.637 1.00 44.43 H new ATOM 287 N ARG A 26 -14.276 3.182 -1.504 1.00 43.25 N ATOM 288 CA ARG A 26 -15.479 3.343 -0.698 1.00 54.42 C ATOM 289 C ARG A 26 -16.528 2.395 -1.251 1.00 41.31 C ATOM 290 O ARG A 26 -17.336 1.848 -0.470 1.00 3.54 O ATOM 291 CB ARG A 26 -15.941 4.812 -0.763 1.00 61.44 C ATOM 292 CG ARG A 26 -16.915 5.155 0.373 1.00 33.41 C ATOM 293 CD ARG A 26 -17.492 6.570 0.249 1.00 72.41 C ATOM 294 NE ARG A 26 -18.337 6.729 -0.948 1.00 52.02 N ATOM 295 CZ ARG A 26 -18.619 7.872 -1.576 1.00 13.25 C ATOM 296 NH1 ARG A 26 -18.115 9.016 -1.134 1.00 24.02 N ATOM 297 NH2 ARG A 26 -19.411 7.890 -2.639 1.00 70.12 N ATOM 0 H ARG A 26 -14.147 3.927 -2.189 1.00 43.25 H new ATOM 0 HA ARG A 26 -15.299 3.105 0.350 1.00 54.42 H new ATOM 0 HB2 ARG A 26 -15.073 5.469 -0.708 1.00 61.44 H new ATOM 0 HB3 ARG A 26 -16.422 4.999 -1.723 1.00 61.44 H new ATOM 0 HG2 ARG A 26 -17.731 4.433 0.377 1.00 33.41 H new ATOM 0 HG3 ARG A 26 -16.400 5.059 1.329 1.00 33.41 H new ATOM 0 HD2 ARG A 26 -18.079 6.799 1.138 1.00 72.41 H new ATOM 0 HD3 ARG A 26 -16.675 7.291 0.212 1.00 72.41 H new ATOM 0 HE ARG A 26 -18.748 5.880 -1.335 1.00 52.02 H new ATOM 0 HH11 ARG A 26 -17.510 9.023 -0.312 1.00 24.02 H new ATOM 0 HH12 ARG A 26 -18.332 9.889 -1.616 1.00 24.02 H new ATOM 0 HH21 ARG A 26 -19.815 7.021 -2.989 1.00 70.12 H new ATOM 0 HH22 ARG A 26 -19.616 8.773 -3.107 1.00 70.12 H new TER 311 ARG A 26 HETATM 312 CD CD A 100 0.779 -1.687 0.466 1.00 51.15 CD HETATM 313 CD CD A 120 0.393 0.926 -1.150 1.00 22.30 CD