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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 169:sc=-0.00145 (180deg=-0.102) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.129 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.275 9.155 -7.414 1.00 21.34 N ATOM 2 CA GLY A 1 -6.959 8.513 -7.419 1.00 25.51 C ATOM 3 C GLY A 1 -7.124 7.040 -7.119 1.00 34.41 C ATOM 4 O GLY A 1 -7.508 6.703 -6.000 1.00 5.20 O ATOM 0 H1 GLY A 1 -8.168 10.169 -7.620 1.00 21.34 H new ATOM 0 H2 GLY A 1 -8.878 8.716 -8.139 1.00 21.34 H new ATOM 0 H3 GLY A 1 -8.716 9.036 -6.479 1.00 21.34 H new ATOM 0 HA2 GLY A 1 -6.479 8.648 -8.388 1.00 25.51 H new ATOM 0 HA3 GLY A 1 -6.311 8.978 -6.675 1.00 25.51 H new ATOM 8 N SER A 2 -6.798 6.168 -8.077 1.00 75.34 N ATOM 9 CA SER A 2 -6.917 4.716 -7.945 1.00 23.11 C ATOM 10 C SER A 2 -5.595 4.049 -8.324 1.00 42.31 C ATOM 11 O SER A 2 -5.513 3.226 -9.236 1.00 2.14 O ATOM 12 CB SER A 2 -8.092 4.210 -8.787 1.00 54.52 C ATOM 13 OG SER A 2 -9.277 4.922 -8.486 1.00 3.44 O ATOM 0 H SER A 2 -6.436 6.460 -8.985 1.00 75.34 H new ATOM 0 HA SER A 2 -7.126 4.452 -6.908 1.00 23.11 H new ATOM 0 HB2 SER A 2 -7.858 4.318 -9.846 1.00 54.52 H new ATOM 0 HB3 SER A 2 -8.245 3.147 -8.601 1.00 54.52 H new ATOM 0 HG SER A 2 -10.012 4.582 -9.038 1.00 3.44 H new ATOM 19 N GLY A 3 -4.511 4.486 -7.686 1.00 64.54 N ATOM 20 CA GLY A 3 -3.170 3.943 -7.904 1.00 4.53 C ATOM 21 C GLY A 3 -2.768 3.005 -6.766 1.00 42.40 C ATOM 22 O GLY A 3 -1.735 2.323 -6.796 1.00 73.02 O ATOM 0 H GLY A 3 -4.539 5.236 -6.995 1.00 64.54 H new ATOM 0 HA2 GLY A 3 -3.141 3.405 -8.851 1.00 4.53 H new ATOM 0 HA3 GLY A 3 -2.451 4.759 -7.979 1.00 4.53 H new ATOM 26 N CYS A 4 -3.586 3.008 -5.721 1.00 70.14 N ATOM 27 CA CYS A 4 -3.452 2.225 -4.529 1.00 44.23 C ATOM 28 C CYS A 4 -4.813 1.917 -3.958 1.00 23.23 C ATOM 29 O CYS A 4 -5.609 2.834 -3.795 1.00 45.04 O ATOM 30 CB CYS A 4 -2.606 2.979 -3.512 1.00 53.23 C ATOM 31 SG CYS A 4 -1.115 2.033 -3.237 1.00 10.01 S ATOM 0 H CYS A 4 -4.414 3.604 -5.696 1.00 70.14 H new ATOM 0 HA CYS A 4 -2.957 1.284 -4.770 1.00 44.23 H new ATOM 0 HB2 CYS A 4 -2.364 3.976 -3.880 1.00 53.23 H new ATOM 0 HB3 CYS A 4 -3.154 3.108 -2.579 1.00 53.23 H new ATOM 36 N ASP A 5 -5.006 0.673 -3.527 1.00 74.42 N ATOM 37 CA ASP A 5 -6.259 0.219 -2.953 1.00 33.31 C ATOM 38 C ASP A 5 -5.957 -0.717 -1.786 1.00 31.45 C ATOM 39 O ASP A 5 -4.793 -1.023 -1.500 1.00 21.51 O ATOM 40 CB ASP A 5 -7.107 -0.466 -4.038 1.00 0.21 C ATOM 41 CG ASP A 5 -7.402 0.484 -5.197 1.00 5.13 C ATOM 42 OD1 ASP A 5 -8.431 1.197 -5.147 1.00 32.03 O ATOM 43 OD2 ASP A 5 -6.556 0.545 -6.122 1.00 55.13 O ATOM 0 H ASP A 5 -4.288 -0.050 -3.569 1.00 74.42 H new ATOM 0 HA ASP A 5 -6.836 1.062 -2.573 1.00 33.31 H new ATOM 0 HB2 ASP A 5 -6.582 -1.345 -4.411 1.00 0.21 H new ATOM 0 HB3 ASP A 5 -8.044 -0.814 -3.604 1.00 0.21 H new ATOM 48 N ASP A 6 -7.000 -1.187 -1.124 1.00 32.02 N ATOM 49 CA ASP A 6 -7.002 -2.098 0.025 1.00 54.35 C ATOM 50 C ASP A 6 -6.817 -3.565 -0.373 1.00 13.23 C ATOM 51 O ASP A 6 -6.706 -4.443 0.479 1.00 10.44 O ATOM 52 CB ASP A 6 -8.386 -1.992 0.692 1.00 40.24 C ATOM 53 CG ASP A 6 -8.278 -1.423 2.091 1.00 41.43 C ATOM 54 OD1 ASP A 6 -7.700 -2.099 2.972 1.00 41.14 O ATOM 55 OD2 ASP A 6 -8.815 -0.314 2.289 1.00 34.42 O ATOM 0 H ASP A 6 -7.948 -0.924 -1.392 1.00 32.02 H new ATOM 0 HA ASP A 6 -6.175 -1.813 0.675 1.00 54.35 H new ATOM 0 HB2 ASP A 6 -9.036 -1.359 0.088 1.00 40.24 H new ATOM 0 HB3 ASP A 6 -8.850 -2.978 0.732 1.00 40.24 H new ATOM 60 N LYS A 7 -6.852 -3.845 -1.674 1.00 23.33 N ATOM 61 CA LYS A 7 -6.745 -5.182 -2.258 1.00 22.51 C ATOM 62 C LYS A 7 -5.311 -5.501 -2.606 1.00 60.15 C ATOM 63 O LYS A 7 -4.907 -6.658 -2.563 1.00 51.41 O ATOM 64 CB LYS A 7 -7.626 -5.304 -3.511 1.00 74.43 C ATOM 65 CG LYS A 7 -9.122 -5.018 -3.309 1.00 31.10 C ATOM 66 CD LYS A 7 -9.818 -6.066 -2.426 1.00 12.11 C ATOM 67 CE LYS A 7 -11.338 -5.857 -2.371 1.00 51.04 C ATOM 68 NZ LYS A 7 -11.999 -6.106 -3.671 1.00 34.34 N ATOM 0 H LYS A 7 -6.960 -3.117 -2.380 1.00 23.33 H new ATOM 0 HA LYS A 7 -7.094 -5.899 -1.514 1.00 22.51 H new ATOM 0 HB2 LYS A 7 -7.244 -4.620 -4.268 1.00 74.43 H new ATOM 0 HB3 LYS A 7 -7.519 -6.313 -3.910 1.00 74.43 H new ATOM 0 HG2 LYS A 7 -9.241 -4.033 -2.857 1.00 31.10 H new ATOM 0 HG3 LYS A 7 -9.615 -4.984 -4.281 1.00 31.10 H new ATOM 0 HD2 LYS A 7 -9.603 -7.063 -2.810 1.00 12.11 H new ATOM 0 HD3 LYS A 7 -9.409 -6.018 -1.417 1.00 12.11 H new ATOM 0 HE2 LYS A 7 -11.764 -6.521 -1.619 1.00 51.04 H new ATOM 0 HE3 LYS A 7 -11.548 -4.836 -2.051 1.00 51.04 H new ATOM 0 HZ1 LYS A 7 -13.030 -6.134 -3.537 1.00 34.34 H new ATOM 0 HZ2 LYS A 7 -11.757 -5.343 -4.335 1.00 34.34 H new ATOM 0 HZ3 LYS A 7 -11.675 -7.016 -4.056 1.00 34.34 H new ATOM 82 N CYS A 8 -4.510 -4.471 -2.894 1.00 20.13 N ATOM 83 CA CYS A 8 -3.111 -4.672 -3.212 1.00 24.41 C ATOM 84 C CYS A 8 -2.328 -5.072 -1.955 1.00 61.33 C ATOM 85 O CYS A 8 -1.107 -5.180 -2.035 1.00 35.13 O ATOM 86 CB CYS A 8 -2.508 -3.448 -3.899 1.00 35.01 C ATOM 87 SG CYS A 8 -2.408 -1.946 -2.913 1.00 73.35 S ATOM 0 H CYS A 8 -4.813 -3.497 -2.911 1.00 20.13 H new ATOM 0 HA CYS A 8 -3.038 -5.493 -3.925 1.00 24.41 H new ATOM 0 HB2 CYS A 8 -1.503 -3.705 -4.234 1.00 35.01 H new ATOM 0 HB3 CYS A 8 -3.096 -3.233 -4.791 1.00 35.01 H new ATOM 92 N GLY A 9 -2.977 -5.197 -0.790 1.00 72.11 N ATOM 93 CA GLY A 9 -2.331 -5.585 0.450 1.00 41.15 C ATOM 94 C GLY A 9 -1.713 -4.373 1.119 1.00 22.41 C ATOM 95 O GLY A 9 -0.586 -4.453 1.609 1.00 74.25 O ATOM 0 H GLY A 9 -3.978 -5.027 -0.691 1.00 72.11 H new ATOM 0 HA2 GLY A 9 -3.058 -6.047 1.118 1.00 41.15 H new ATOM 0 HA3 GLY A 9 -1.562 -6.331 0.250 1.00 41.15 H new ATOM 99 N CYS A 10 -2.360 -3.208 1.018 1.00 11.25 N ATOM 100 CA CYS A 10 -1.853 -2.001 1.652 1.00 73.54 C ATOM 101 C CYS A 10 -2.915 -1.491 2.603 1.00 33.35 C ATOM 102 O CYS A 10 -4.070 -1.369 2.202 1.00 43.44 O ATOM 103 CB CYS A 10 -1.721 -0.863 0.647 1.00 2.31 C ATOM 104 SG CYS A 10 -0.185 -0.428 -0.224 1.00 54.44 S ATOM 0 H CYS A 10 -3.232 -3.082 0.504 1.00 11.25 H new ATOM 0 HA CYS A 10 -0.899 -2.252 2.115 1.00 73.54 H new ATOM 0 HB2 CYS A 10 -2.462 -1.058 -0.128 1.00 2.31 H new ATOM 0 HB3 CYS A 10 -2.037 0.040 1.170 1.00 2.31 H new ATOM 109 N ALA A 11 -2.481 -1.081 3.789 1.00 65.41 N ATOM 110 CA ALA A 11 -3.347 -0.513 4.788 1.00 1.04 C ATOM 111 C ALA A 11 -3.676 0.870 4.237 1.00 34.44 C ATOM 112 O ALA A 11 -2.829 1.511 3.580 1.00 74.33 O ATOM 113 CB ALA A 11 -2.610 -0.409 6.128 1.00 5.15 C ATOM 0 H ALA A 11 -1.504 -1.139 4.077 1.00 65.41 H new ATOM 0 HA ALA A 11 -4.239 -1.110 4.975 1.00 1.04 H new ATOM 0 HB1 ALA A 11 -3.275 0.022 6.876 1.00 5.15 H new ATOM 0 HB2 ALA A 11 -2.298 -1.403 6.449 1.00 5.15 H new ATOM 0 HB3 ALA A 11 -1.733 0.227 6.012 1.00 5.15 H new ATOM 119 N VAL A 12 -4.860 1.361 4.558 1.00 33.42 N ATOM 120 CA VAL A 12 -5.356 2.652 4.119 1.00 0.12 C ATOM 121 C VAL A 12 -5.877 3.481 5.324 1.00 22.43 C ATOM 122 O VAL A 12 -6.233 2.880 6.343 1.00 13.32 O ATOM 123 CB VAL A 12 -6.393 2.438 2.993 1.00 70.34 C ATOM 124 CG1 VAL A 12 -6.019 1.320 1.985 1.00 2.13 C ATOM 125 CG2 VAL A 12 -7.801 2.223 3.538 1.00 75.50 C ATOM 0 H VAL A 12 -5.522 0.857 5.149 1.00 33.42 H new ATOM 0 HA VAL A 12 -4.550 3.251 3.695 1.00 0.12 H new ATOM 0 HB VAL A 12 -6.379 3.371 2.430 1.00 70.34 H new ATOM 0 HG11 VAL A 12 -6.799 1.236 1.229 1.00 2.13 H new ATOM 0 HG12 VAL A 12 -5.072 1.566 1.504 1.00 2.13 H new ATOM 0 HG13 VAL A 12 -5.922 0.371 2.513 1.00 2.13 H new ATOM 0 HG21 VAL A 12 -8.494 2.077 2.709 1.00 75.50 H new ATOM 0 HG22 VAL A 12 -7.812 1.342 4.179 1.00 75.50 H new ATOM 0 HG23 VAL A 12 -8.105 3.096 4.116 1.00 75.50 H new ATOM 135 N PRO A 13 -5.931 4.825 5.254 1.00 42.34 N ATOM 136 CA PRO A 13 -5.520 5.644 4.121 1.00 12.21 C ATOM 137 C PRO A 13 -4.010 5.490 3.932 1.00 54.14 C ATOM 138 O PRO A 13 -3.255 5.351 4.901 1.00 5.55 O ATOM 139 CB PRO A 13 -5.936 7.074 4.464 1.00 3.13 C ATOM 140 CG PRO A 13 -5.946 7.093 5.991 1.00 51.43 C ATOM 141 CD PRO A 13 -6.405 5.678 6.336 1.00 24.14 C ATOM 0 HA PRO A 13 -5.984 5.351 3.179 1.00 12.21 H new ATOM 0 HB2 PRO A 13 -5.234 7.803 4.059 1.00 3.13 H new ATOM 0 HB3 PRO A 13 -6.917 7.315 4.054 1.00 3.13 H new ATOM 0 HG2 PRO A 13 -4.960 7.311 6.401 1.00 51.43 H new ATOM 0 HG3 PRO A 13 -6.628 7.848 6.383 1.00 51.43 H new ATOM 0 HD2 PRO A 13 -5.994 5.358 7.293 1.00 24.14 H new ATOM 0 HD3 PRO A 13 -7.491 5.631 6.423 1.00 24.14 H new ATOM 149 N CYS A 14 -3.555 5.399 2.683 1.00 75.21 N ATOM 150 CA CYS A 14 -2.138 5.224 2.419 1.00 50.24 C ATOM 151 C CYS A 14 -1.323 6.441 2.875 1.00 2.21 C ATOM 152 O CYS A 14 -1.764 7.565 2.660 1.00 51.33 O ATOM 153 CB CYS A 14 -1.904 4.912 0.942 1.00 62.32 C ATOM 154 SG CYS A 14 -2.211 3.186 0.548 1.00 5.10 S ATOM 0 H CYS A 14 -4.143 5.443 1.851 1.00 75.21 H new ATOM 0 HA CYS A 14 -1.789 4.373 3.004 1.00 50.24 H new ATOM 0 HB2 CYS A 14 -2.553 5.542 0.333 1.00 62.32 H new ATOM 0 HB3 CYS A 14 -0.877 5.165 0.679 1.00 62.32 H new ATOM 159 N PRO A 15 -0.113 6.228 3.430 1.00 2.32 N ATOM 160 CA PRO A 15 0.742 7.313 3.900 1.00 31.12 C ATOM 161 C PRO A 15 1.323 8.137 2.749 1.00 13.22 C ATOM 162 O PRO A 15 1.666 9.296 2.953 1.00 54.25 O ATOM 163 CB PRO A 15 1.830 6.642 4.741 1.00 70.22 C ATOM 164 CG PRO A 15 1.932 5.243 4.141 1.00 40.51 C ATOM 165 CD PRO A 15 0.499 4.941 3.728 1.00 11.14 C ATOM 0 HA PRO A 15 0.176 8.035 4.489 1.00 31.12 H new ATOM 0 HB2 PRO A 15 2.777 7.178 4.674 1.00 70.22 H new ATOM 0 HB3 PRO A 15 1.558 6.607 5.796 1.00 70.22 H new ATOM 0 HG2 PRO A 15 2.611 5.218 3.289 1.00 40.51 H new ATOM 0 HG3 PRO A 15 2.304 4.519 4.866 1.00 40.51 H new ATOM 0 HD2 PRO A 15 0.474 4.286 2.857 1.00 11.14 H new ATOM 0 HD3 PRO A 15 -0.038 4.430 4.527 1.00 11.14 H new ATOM 173 N GLY A 16 1.451 7.557 1.552 1.00 4.12 N ATOM 174 CA GLY A 16 1.960 8.231 0.363 1.00 60.22 C ATOM 175 C GLY A 16 3.332 7.751 -0.075 1.00 25.31 C ATOM 176 O GLY A 16 3.575 7.670 -1.282 1.00 53.43 O ATOM 0 H GLY A 16 1.197 6.584 1.383 1.00 4.12 H new ATOM 0 HA2 GLY A 16 1.256 8.084 -0.456 1.00 60.22 H new ATOM 0 HA3 GLY A 16 2.005 9.303 0.556 1.00 60.22 H new ATOM 180 N GLY A 17 4.185 7.339 0.861 1.00 14.22 N ATOM 181 CA GLY A 17 5.523 6.862 0.553 1.00 34.23 C ATOM 182 C GLY A 17 6.014 5.935 1.645 1.00 72.42 C ATOM 183 O GLY A 17 5.825 4.718 1.545 1.00 53.25 O ATOM 0 H GLY A 17 3.963 7.328 1.856 1.00 14.22 H new ATOM 0 HA2 GLY A 17 5.519 6.339 -0.403 1.00 34.23 H new ATOM 0 HA3 GLY A 17 6.203 7.707 0.451 1.00 34.23 H new ATOM 187 N THR A 18 6.612 6.504 2.685 1.00 15.53 N ATOM 188 CA THR A 18 7.149 5.795 3.837 1.00 35.51 C ATOM 189 C THR A 18 6.058 4.896 4.435 1.00 73.35 C ATOM 190 O THR A 18 4.896 5.297 4.486 1.00 53.41 O ATOM 191 CB THR A 18 7.641 6.842 4.850 1.00 62.51 C ATOM 192 OG1 THR A 18 8.167 7.987 4.188 1.00 23.40 O ATOM 193 CG2 THR A 18 8.691 6.256 5.796 1.00 12.33 C ATOM 0 H THR A 18 6.741 7.514 2.750 1.00 15.53 H new ATOM 0 HA THR A 18 7.985 5.155 3.555 1.00 35.51 H new ATOM 0 HB THR A 18 6.778 7.146 5.443 1.00 62.51 H new ATOM 0 HG1 THR A 18 8.472 8.639 4.854 1.00 23.40 H new ATOM 0 HG21 THR A 18 9.017 7.023 6.498 1.00 12.33 H new ATOM 0 HG22 THR A 18 8.259 5.420 6.346 1.00 12.33 H new ATOM 0 HG23 THR A 18 9.547 5.906 5.218 1.00 12.33 H new ATOM 201 N GLY A 19 6.394 3.666 4.832 1.00 51.12 N ATOM 202 CA GLY A 19 5.446 2.719 5.420 1.00 41.32 C ATOM 203 C GLY A 19 4.459 2.121 4.412 1.00 25.01 C ATOM 204 O GLY A 19 3.772 1.147 4.721 1.00 53.40 O ATOM 0 H GLY A 19 7.342 3.297 4.753 1.00 51.12 H new ATOM 0 HA2 GLY A 19 6.002 1.910 5.893 1.00 41.32 H new ATOM 0 HA3 GLY A 19 4.885 3.223 6.207 1.00 41.32 H new ATOM 208 N CYS A 20 4.337 2.667 3.196 1.00 4.20 N ATOM 209 CA CYS A 20 3.434 2.119 2.205 1.00 12.35 C ATOM 210 C CYS A 20 3.990 0.741 1.796 1.00 44.54 C ATOM 211 O CYS A 20 5.081 0.644 1.239 1.00 71.41 O ATOM 212 CB CYS A 20 3.282 3.097 1.044 1.00 33.15 C ATOM 213 SG CYS A 20 1.969 2.626 -0.089 1.00 23.24 S ATOM 0 H CYS A 20 4.857 3.488 2.885 1.00 4.20 H new ATOM 0 HA CYS A 20 2.426 1.976 2.595 1.00 12.35 H new ATOM 0 HB2 CYS A 20 3.078 4.093 1.437 1.00 33.15 H new ATOM 0 HB3 CYS A 20 4.224 3.157 0.498 1.00 33.15 H new ATOM 218 N ARG A 21 3.213 -0.317 2.053 1.00 21.44 N ATOM 219 CA ARG A 21 3.400 -1.756 1.860 1.00 40.02 C ATOM 220 C ARG A 21 3.272 -2.100 0.401 1.00 72.05 C ATOM 221 O ARG A 21 2.397 -2.835 -0.059 1.00 0.21 O ATOM 222 CB ARG A 21 2.403 -2.567 2.708 1.00 25.12 C ATOM 223 CG ARG A 21 2.141 -1.997 4.104 1.00 44.25 C ATOM 224 CD ARG A 21 3.329 -1.980 5.078 1.00 52.12 C ATOM 225 NE ARG A 21 3.811 -3.320 5.437 1.00 24.31 N ATOM 226 CZ ARG A 21 4.741 -3.591 6.365 1.00 2.11 C ATOM 227 NH1 ARG A 21 5.246 -2.632 7.139 1.00 24.40 N ATOM 228 NH2 ARG A 21 5.160 -4.839 6.516 1.00 65.22 N ATOM 0 H ARG A 21 2.295 -0.152 2.466 1.00 21.44 H new ATOM 0 HA ARG A 21 4.403 -2.021 2.195 1.00 40.02 H new ATOM 0 HB2 ARG A 21 1.456 -2.628 2.172 1.00 25.12 H new ATOM 0 HB3 ARG A 21 2.778 -3.585 2.810 1.00 25.12 H new ATOM 0 HG2 ARG A 21 1.779 -0.975 3.991 1.00 44.25 H new ATOM 0 HG3 ARG A 21 1.335 -2.572 4.560 1.00 44.25 H new ATOM 0 HD2 ARG A 21 4.147 -1.416 4.631 1.00 52.12 H new ATOM 0 HD3 ARG A 21 3.037 -1.452 5.986 1.00 52.12 H new ATOM 0 HE ARG A 21 3.404 -4.112 4.939 1.00 24.31 H new ATOM 0 HH11 ARG A 21 4.926 -1.669 7.032 1.00 24.40 H new ATOM 0 HH12 ARG A 21 5.952 -2.860 7.838 1.00 24.40 H new ATOM 0 HH21 ARG A 21 4.776 -5.580 5.930 1.00 65.22 H new ATOM 0 HH22 ARG A 21 5.867 -5.058 7.218 1.00 65.22 H new ATOM 242 N CYS A 22 4.067 -1.383 -0.352 1.00 24.12 N ATOM 243 CA CYS A 22 4.129 -1.528 -1.794 1.00 25.32 C ATOM 244 C CYS A 22 5.503 -1.256 -2.405 1.00 64.32 C ATOM 245 O CYS A 22 6.017 -2.080 -3.155 1.00 52.20 O ATOM 246 CB CYS A 22 3.105 -0.585 -2.420 1.00 33.45 C ATOM 247 SG CYS A 22 1.870 -1.254 -3.570 1.00 41.52 S ATOM 0 H CYS A 22 4.699 -0.673 0.018 1.00 24.12 H new ATOM 0 HA CYS A 22 3.912 -2.574 -2.009 1.00 25.32 H new ATOM 0 HB2 CYS A 22 2.566 -0.099 -1.606 1.00 33.45 H new ATOM 0 HB3 CYS A 22 3.656 0.194 -2.947 1.00 33.45 H new ATOM 252 N THR A 23 6.042 -0.062 -2.148 1.00 53.45 N ATOM 253 CA THR A 23 7.327 0.393 -2.661 1.00 74.22 C ATOM 254 C THR A 23 8.422 -0.558 -2.177 1.00 45.44 C ATOM 255 O THR A 23 9.052 -1.213 -3.007 1.00 2.11 O ATOM 256 CB THR A 23 7.504 1.904 -2.374 1.00 72.32 C ATOM 257 OG1 THR A 23 8.839 2.347 -2.468 1.00 52.14 O ATOM 258 CG2 THR A 23 6.972 2.361 -1.009 1.00 2.33 C ATOM 0 H THR A 23 5.580 0.631 -1.560 1.00 53.45 H new ATOM 0 HA THR A 23 7.393 0.340 -3.748 1.00 74.22 H new ATOM 0 HB THR A 23 6.902 2.355 -3.163 1.00 72.32 H new ATOM 0 HG1 THR A 23 8.879 3.307 -2.277 1.00 52.14 H new ATOM 0 HG21 THR A 23 7.138 3.432 -0.894 1.00 2.33 H new ATOM 0 HG22 THR A 23 5.904 2.150 -0.945 1.00 2.33 H new ATOM 0 HG23 THR A 23 7.495 1.826 -0.217 1.00 2.33 H new ATOM 266 N SER A 24 8.618 -0.690 -0.866 1.00 23.41 N ATOM 267 CA SER A 24 9.628 -1.588 -0.337 1.00 62.31 C ATOM 268 C SER A 24 9.300 -3.022 -0.766 1.00 3.22 C ATOM 269 O SER A 24 8.128 -3.415 -0.750 1.00 72.11 O ATOM 270 CB SER A 24 9.684 -1.422 1.179 1.00 11.24 C ATOM 271 OG SER A 24 9.818 -0.047 1.518 1.00 5.24 O ATOM 0 H SER A 24 8.088 -0.184 -0.156 1.00 23.41 H new ATOM 0 HA SER A 24 10.616 -1.352 -0.732 1.00 62.31 H new ATOM 0 HB2 SER A 24 8.779 -1.829 1.630 1.00 11.24 H new ATOM 0 HB3 SER A 24 10.524 -1.987 1.583 1.00 11.24 H new ATOM 0 HG SER A 24 9.851 0.048 2.493 1.00 5.24 H new ATOM 277 N ALA A 25 10.321 -3.772 -1.182 1.00 72.10 N ATOM 278 CA ALA A 25 10.179 -5.145 -1.641 1.00 65.53 C ATOM 279 C ALA A 25 9.808 -6.103 -0.499 1.00 21.42 C ATOM 280 O ALA A 25 9.579 -5.703 0.649 1.00 63.20 O ATOM 281 CB ALA A 25 11.470 -5.564 -2.357 1.00 42.43 C ATOM 0 H ALA A 25 11.283 -3.433 -1.208 1.00 72.10 H new ATOM 0 HA ALA A 25 9.349 -5.201 -2.346 1.00 65.53 H new ATOM 0 HB1 ALA A 25 11.375 -6.592 -2.706 1.00 42.43 H new ATOM 0 HB2 ALA A 25 11.643 -4.906 -3.209 1.00 42.43 H new ATOM 0 HB3 ALA A 25 12.310 -5.491 -1.666 1.00 42.43 H new ATOM 287 N ARG A 26 9.681 -7.388 -0.824 1.00 13.11 N ATOM 288 CA ARG A 26 9.340 -8.446 0.123 1.00 5.01 C ATOM 289 C ARG A 26 10.614 -9.022 0.684 1.00 72.35 C ATOM 290 O ARG A 26 10.599 -9.368 1.879 1.00 74.33 O ATOM 291 CB ARG A 26 8.516 -9.535 -0.574 1.00 2.12 C ATOM 292 CG ARG A 26 7.177 -8.945 -1.017 1.00 1.04 C ATOM 293 CD ARG A 26 6.309 -9.905 -1.825 1.00 63.21 C ATOM 294 NE ARG A 26 5.204 -9.145 -2.436 1.00 73.44 N ATOM 295 CZ ARG A 26 4.963 -8.996 -3.744 1.00 71.14 C ATOM 296 NH1 ARG A 26 5.538 -9.778 -4.651 1.00 62.42 N ATOM 297 NH2 ARG A 26 4.136 -8.039 -4.149 1.00 21.44 N ATOM 0 H ARG A 26 9.816 -7.730 -1.776 1.00 13.11 H new ATOM 0 HA ARG A 26 8.738 -8.037 0.935 1.00 5.01 H new ATOM 0 HB2 ARG A 26 9.059 -9.923 -1.436 1.00 2.12 H new ATOM 0 HB3 ARG A 26 8.352 -10.373 0.103 1.00 2.12 H new ATOM 0 HG2 ARG A 26 6.623 -8.627 -0.134 1.00 1.04 H new ATOM 0 HG3 ARG A 26 7.365 -8.053 -1.614 1.00 1.04 H new ATOM 0 HD2 ARG A 26 6.904 -10.393 -2.597 1.00 63.21 H new ATOM 0 HD3 ARG A 26 5.916 -10.691 -1.181 1.00 63.21 H new ATOM 0 HE ARG A 26 4.556 -8.685 -1.796 1.00 73.44 H new ATOM 0 HH11 ARG A 26 6.181 -10.513 -4.357 1.00 62.42 H new ATOM 0 HH12 ARG A 26 5.337 -9.643 -5.642 1.00 62.42 H new ATOM 0 HH21 ARG A 26 3.691 -7.426 -3.465 1.00 21.44 H new ATOM 0 HH22 ARG A 26 3.945 -7.917 -5.144 1.00 21.44 H new TER 311 ARG A 26 HETATM 312 CD CD A 100 -0.433 2.015 -0.843 1.00 32.13 CD HETATM 313 CD CD A 120 -0.430 -0.387 -2.797 1.00 11.53 CD