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+ -148:sc= 0.00497 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00251 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.153 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0341 USER MOD Single : A 24 SER OG : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.422 9.944 -10.197 1.00 61.43 N ATOM 2 CA GLY A 1 -6.664 9.477 -9.568 1.00 14.32 C ATOM 3 C GLY A 1 -6.349 8.480 -8.476 1.00 62.11 C ATOM 4 O GLY A 1 -5.507 8.773 -7.624 1.00 34.24 O ATOM 0 H1 GLY A 1 -5.540 10.929 -10.510 1.00 61.43 H new ATOM 0 H2 GLY A 1 -4.643 9.890 -9.510 1.00 61.43 H new ATOM 0 H3 GLY A 1 -5.202 9.344 -11.018 1.00 61.43 H new ATOM 0 HA2 GLY A 1 -7.211 10.323 -9.152 1.00 14.32 H new ATOM 0 HA3 GLY A 1 -7.309 9.017 -10.316 1.00 14.32 H new ATOM 8 N SER A 2 -6.995 7.306 -8.489 1.00 52.55 N ATOM 9 CA SER A 2 -6.767 6.262 -7.494 1.00 23.11 C ATOM 10 C SER A 2 -5.279 5.892 -7.446 1.00 34.43 C ATOM 11 O SER A 2 -4.562 5.940 -8.454 1.00 74.35 O ATOM 12 CB SER A 2 -7.674 5.045 -7.749 1.00 51.21 C ATOM 13 OG SER A 2 -7.778 4.710 -9.125 1.00 1.02 O ATOM 0 H SER A 2 -7.690 7.058 -9.193 1.00 52.55 H new ATOM 0 HA SER A 2 -7.038 6.644 -6.510 1.00 23.11 H new ATOM 0 HB2 SER A 2 -7.285 4.187 -7.200 1.00 51.21 H new ATOM 0 HB3 SER A 2 -8.669 5.251 -7.355 1.00 51.21 H new ATOM 0 HG SER A 2 -8.363 3.931 -9.229 1.00 1.02 H new ATOM 19 N GLY A 3 -4.800 5.531 -6.264 1.00 71.01 N ATOM 20 CA GLY A 3 -3.415 5.161 -6.028 1.00 11.10 C ATOM 21 C GLY A 3 -3.372 3.876 -5.243 1.00 4.01 C ATOM 22 O GLY A 3 -2.696 2.932 -5.653 1.00 43.30 O ATOM 0 H GLY A 3 -5.378 5.487 -5.425 1.00 71.01 H new ATOM 0 HA2 GLY A 3 -2.892 5.039 -6.977 1.00 11.10 H new ATOM 0 HA3 GLY A 3 -2.903 5.953 -5.481 1.00 11.10 H new ATOM 26 N CYS A 4 -4.052 3.829 -4.095 1.00 12.32 N ATOM 27 CA CYS A 4 -4.110 2.638 -3.287 1.00 22.12 C ATOM 28 C CYS A 4 -5.470 2.451 -2.695 1.00 10.25 C ATOM 29 O CYS A 4 -6.122 3.396 -2.253 1.00 13.32 O ATOM 30 CB CYS A 4 -3.060 2.596 -2.203 1.00 31.02 C ATOM 31 SG CYS A 4 -1.604 1.764 -2.845 1.00 32.50 S ATOM 0 H CYS A 4 -4.571 4.619 -3.712 1.00 12.32 H new ATOM 0 HA CYS A 4 -3.897 1.812 -3.965 1.00 22.12 H new ATOM 0 HB2 CYS A 4 -2.807 3.607 -1.882 1.00 31.02 H new ATOM 0 HB3 CYS A 4 -3.441 2.070 -1.328 1.00 31.02 H new ATOM 36 N ASP A 5 -5.796 1.179 -2.583 1.00 53.12 N ATOM 37 CA ASP A 5 -7.047 0.698 -2.086 1.00 71.15 C ATOM 38 C ASP A 5 -6.721 -0.510 -1.237 1.00 75.32 C ATOM 39 O ASP A 5 -5.617 -1.068 -1.303 1.00 51.41 O ATOM 40 CB ASP A 5 -7.974 0.337 -3.269 1.00 74.03 C ATOM 41 CG ASP A 5 -7.292 0.484 -4.644 1.00 75.55 C ATOM 42 OD1 ASP A 5 -6.455 -0.385 -5.007 1.00 41.35 O ATOM 43 OD2 ASP A 5 -7.412 1.573 -5.245 1.00 52.54 O ATOM 0 H ASP A 5 -5.160 0.428 -2.851 1.00 53.12 H new ATOM 0 HA ASP A 5 -7.574 1.446 -1.494 1.00 71.15 H new ATOM 0 HB2 ASP A 5 -8.320 -0.690 -3.150 1.00 74.03 H new ATOM 0 HB3 ASP A 5 -8.856 0.976 -3.238 1.00 74.03 H new ATOM 48 N ASP A 6 -7.709 -0.907 -0.451 1.00 43.44 N ATOM 49 CA ASP A 6 -7.601 -2.049 0.460 1.00 71.04 C ATOM 50 C ASP A 6 -7.792 -3.374 -0.282 1.00 11.34 C ATOM 51 O ASP A 6 -7.674 -4.461 0.284 1.00 62.14 O ATOM 52 CB ASP A 6 -8.623 -1.905 1.590 1.00 33.23 C ATOM 53 CG ASP A 6 -8.235 -2.715 2.824 1.00 55.32 C ATOM 54 OD1 ASP A 6 -7.053 -2.687 3.234 1.00 21.21 O ATOM 55 OD2 ASP A 6 -9.133 -3.331 3.433 1.00 50.25 O ATOM 0 H ASP A 6 -8.618 -0.446 -0.423 1.00 43.44 H new ATOM 0 HA ASP A 6 -6.598 -2.058 0.886 1.00 71.04 H new ATOM 0 HB2 ASP A 6 -8.716 -0.854 1.862 1.00 33.23 H new ATOM 0 HB3 ASP A 6 -9.601 -2.230 1.237 1.00 33.23 H new ATOM 60 N LYS A 7 -8.133 -3.267 -1.565 1.00 50.04 N ATOM 61 CA LYS A 7 -8.380 -4.378 -2.476 1.00 54.24 C ATOM 62 C LYS A 7 -7.053 -4.850 -3.029 1.00 3.01 C ATOM 63 O LYS A 7 -6.782 -6.046 -3.079 1.00 51.11 O ATOM 64 CB LYS A 7 -9.308 -3.941 -3.618 1.00 44.31 C ATOM 65 CG LYS A 7 -10.749 -3.695 -3.145 1.00 63.33 C ATOM 66 CD LYS A 7 -11.685 -3.569 -4.352 1.00 3.34 C ATOM 67 CE LYS A 7 -13.148 -3.476 -3.907 1.00 11.22 C ATOM 68 NZ LYS A 7 -14.082 -3.874 -4.980 1.00 63.53 N ATOM 0 H LYS A 7 -8.249 -2.360 -2.017 1.00 50.04 H new ATOM 0 HA LYS A 7 -8.869 -5.191 -1.940 1.00 54.24 H new ATOM 0 HB2 LYS A 7 -8.917 -3.030 -4.071 1.00 44.31 H new ATOM 0 HB3 LYS A 7 -9.310 -4.707 -4.394 1.00 44.31 H new ATOM 0 HG2 LYS A 7 -11.075 -4.515 -2.506 1.00 63.33 H new ATOM 0 HG3 LYS A 7 -10.793 -2.786 -2.544 1.00 63.33 H new ATOM 0 HD2 LYS A 7 -11.421 -2.684 -4.931 1.00 3.34 H new ATOM 0 HD3 LYS A 7 -11.555 -4.429 -5.008 1.00 3.34 H new ATOM 0 HE2 LYS A 7 -13.303 -4.114 -3.037 1.00 11.22 H new ATOM 0 HE3 LYS A 7 -13.368 -2.455 -3.596 1.00 11.22 H new ATOM 0 HZ1 LYS A 7 -15.060 -3.796 -4.635 1.00 63.53 H new ATOM 0 HZ2 LYS A 7 -13.953 -3.249 -5.802 1.00 63.53 H new ATOM 0 HZ3 LYS A 7 -13.891 -4.857 -5.260 1.00 63.53 H new ATOM 82 N CYS A 8 -6.161 -3.904 -3.343 1.00 61.31 N ATOM 83 CA CYS A 8 -4.851 -4.239 -3.865 1.00 64.15 C ATOM 84 C CYS A 8 -3.956 -4.947 -2.832 1.00 64.30 C ATOM 85 O CYS A 8 -2.795 -5.238 -3.132 1.00 54.13 O ATOM 86 CB CYS A 8 -4.164 -3.000 -4.419 1.00 63.13 C ATOM 87 SG CYS A 8 -3.392 -1.930 -3.177 1.00 10.11 S ATOM 0 H CYS A 8 -6.331 -2.904 -3.241 1.00 61.31 H new ATOM 0 HA CYS A 8 -5.008 -4.951 -4.676 1.00 64.15 H new ATOM 0 HB2 CYS A 8 -3.400 -3.314 -5.131 1.00 63.13 H new ATOM 0 HB3 CYS A 8 -4.897 -2.415 -4.975 1.00 63.13 H new ATOM 92 N GLY A 9 -4.420 -5.120 -1.588 1.00 42.23 N ATOM 93 CA GLY A 9 -3.670 -5.768 -0.525 1.00 11.41 C ATOM 94 C GLY A 9 -2.861 -4.797 0.320 1.00 52.24 C ATOM 95 O GLY A 9 -1.906 -5.231 0.965 1.00 50.24 O ATOM 0 H GLY A 9 -5.345 -4.805 -1.295 1.00 42.23 H new ATOM 0 HA2 GLY A 9 -4.362 -6.310 0.120 1.00 11.41 H new ATOM 0 HA3 GLY A 9 -2.997 -6.506 -0.962 1.00 11.41 H new ATOM 99 N CYS A 10 -3.116 -3.489 0.199 1.00 24.04 N ATOM 100 CA CYS A 10 -2.427 -2.475 0.972 1.00 73.22 C ATOM 101 C CYS A 10 -3.387 -1.929 2.008 1.00 74.53 C ATOM 102 O CYS A 10 -4.458 -1.477 1.618 1.00 51.31 O ATOM 103 CB CYS A 10 -2.087 -1.233 0.160 1.00 72.12 C ATOM 104 SG CYS A 10 -0.596 -1.214 -0.843 1.00 62.12 S ATOM 0 H CYS A 10 -3.812 -3.112 -0.445 1.00 24.04 H new ATOM 0 HA CYS A 10 -1.530 -2.958 1.359 1.00 73.22 H new ATOM 0 HB2 CYS A 10 -2.929 -1.035 -0.503 1.00 72.12 H new ATOM 0 HB3 CYS A 10 -2.024 -0.395 0.855 1.00 72.12 H new ATOM 109 N ALA A 11 -2.935 -1.821 3.247 1.00 23.11 N ATOM 110 CA ALA A 11 -3.720 -1.277 4.318 1.00 55.24 C ATOM 111 C ALA A 11 -4.002 0.178 3.952 1.00 55.33 C ATOM 112 O ALA A 11 -3.169 0.852 3.319 1.00 31.25 O ATOM 113 CB ALA A 11 -2.933 -1.352 5.630 1.00 54.32 C ATOM 0 H ALA A 11 -2.000 -2.115 3.530 1.00 23.11 H new ATOM 0 HA ALA A 11 -4.648 -1.833 4.455 1.00 55.24 H new ATOM 0 HB1 ALA A 11 -3.534 -0.937 6.439 1.00 54.32 H new ATOM 0 HB2 ALA A 11 -2.694 -2.392 5.852 1.00 54.32 H new ATOM 0 HB3 ALA A 11 -2.010 -0.780 5.534 1.00 54.32 H new ATOM 119 N VAL A 12 -5.172 0.645 4.352 1.00 31.41 N ATOM 120 CA VAL A 12 -5.627 1.999 4.118 1.00 14.40 C ATOM 121 C VAL A 12 -5.977 2.657 5.464 1.00 43.22 C ATOM 122 O VAL A 12 -6.436 1.950 6.368 1.00 12.31 O ATOM 123 CB VAL A 12 -6.778 2.045 3.094 1.00 43.44 C ATOM 124 CG1 VAL A 12 -6.328 1.532 1.718 1.00 54.23 C ATOM 125 CG2 VAL A 12 -8.052 1.319 3.528 1.00 14.43 C ATOM 0 H VAL A 12 -5.848 0.076 4.862 1.00 31.41 H new ATOM 0 HA VAL A 12 -4.824 2.581 3.665 1.00 14.40 H new ATOM 0 HB VAL A 12 -7.038 3.101 3.028 1.00 43.44 H new ATOM 0 HG11 VAL A 12 -7.165 1.579 1.021 1.00 54.23 H new ATOM 0 HG12 VAL A 12 -5.512 2.152 1.347 1.00 54.23 H new ATOM 0 HG13 VAL A 12 -5.988 0.500 1.808 1.00 54.23 H new ATOM 0 HG21 VAL A 12 -8.805 1.405 2.745 1.00 14.43 H new ATOM 0 HG22 VAL A 12 -7.829 0.266 3.703 1.00 14.43 H new ATOM 0 HG23 VAL A 12 -8.431 1.767 4.447 1.00 14.43 H new ATOM 135 N PRO A 13 -5.768 3.975 5.621 1.00 21.44 N ATOM 136 CA PRO A 13 -5.206 4.897 4.631 1.00 63.23 C ATOM 137 C PRO A 13 -3.709 4.599 4.449 1.00 64.41 C ATOM 138 O PRO A 13 -2.996 4.404 5.437 1.00 33.30 O ATOM 139 CB PRO A 13 -5.432 6.295 5.216 1.00 1.13 C ATOM 140 CG PRO A 13 -5.469 6.068 6.727 1.00 4.25 C ATOM 141 CD PRO A 13 -6.078 4.676 6.860 1.00 3.32 C ATOM 0 HA PRO A 13 -5.669 4.804 3.649 1.00 63.23 H new ATOM 0 HB2 PRO A 13 -4.630 6.978 4.936 1.00 1.13 H new ATOM 0 HB3 PRO A 13 -6.364 6.732 4.856 1.00 1.13 H new ATOM 0 HG2 PRO A 13 -4.472 6.114 7.165 1.00 4.25 H new ATOM 0 HG3 PRO A 13 -6.074 6.821 7.232 1.00 4.25 H new ATOM 0 HD2 PRO A 13 -5.662 4.150 7.719 1.00 3.32 H new ATOM 0 HD3 PRO A 13 -7.155 4.736 7.014 1.00 3.32 H new ATOM 149 N CYS A 14 -3.223 4.487 3.201 1.00 13.25 N ATOM 150 CA CYS A 14 -1.801 4.215 2.977 1.00 72.34 C ATOM 151 C CYS A 14 -0.986 5.394 3.550 1.00 65.11 C ATOM 152 O CYS A 14 -1.501 6.516 3.607 1.00 5.21 O ATOM 153 CB CYS A 14 -1.469 3.982 1.485 1.00 23.11 C ATOM 154 SG CYS A 14 -1.494 2.262 0.879 1.00 4.22 S ATOM 0 H CYS A 14 -3.782 4.579 2.353 1.00 13.25 H new ATOM 0 HA CYS A 14 -1.537 3.289 3.488 1.00 72.34 H new ATOM 0 HB2 CYS A 14 -2.175 4.560 0.889 1.00 23.11 H new ATOM 0 HB3 CYS A 14 -0.478 4.393 1.292 1.00 23.11 H new ATOM 159 N PRO A 15 0.281 5.173 3.950 1.00 60.42 N ATOM 160 CA PRO A 15 1.117 6.230 4.501 1.00 53.53 C ATOM 161 C PRO A 15 1.473 7.265 3.428 1.00 31.43 C ATOM 162 O PRO A 15 1.267 8.460 3.641 1.00 75.35 O ATOM 163 CB PRO A 15 2.338 5.528 5.098 1.00 44.41 C ATOM 164 CG PRO A 15 2.431 4.201 4.345 1.00 32.15 C ATOM 165 CD PRO A 15 0.987 3.898 3.938 1.00 62.12 C ATOM 0 HA PRO A 15 0.604 6.802 5.274 1.00 53.53 H new ATOM 0 HB2 PRO A 15 3.241 6.123 4.964 1.00 44.41 H new ATOM 0 HB3 PRO A 15 2.218 5.368 6.169 1.00 44.41 H new ATOM 0 HG2 PRO A 15 3.082 4.282 3.474 1.00 32.15 H new ATOM 0 HG3 PRO A 15 2.841 3.413 4.977 1.00 32.15 H new ATOM 0 HD2 PRO A 15 0.950 3.442 2.948 1.00 62.12 H new ATOM 0 HD3 PRO A 15 0.528 3.193 4.631 1.00 62.12 H new ATOM 173 N GLY A 16 1.996 6.804 2.286 1.00 63.35 N ATOM 174 CA GLY A 16 2.383 7.656 1.167 1.00 55.43 C ATOM 175 C GLY A 16 3.842 7.529 0.754 1.00 22.35 C ATOM 176 O GLY A 16 4.289 8.343 -0.057 1.00 51.03 O ATOM 0 H GLY A 16 2.163 5.812 2.116 1.00 63.35 H new ATOM 0 HA2 GLY A 16 1.754 7.417 0.310 1.00 55.43 H new ATOM 0 HA3 GLY A 16 2.182 8.694 1.431 1.00 55.43 H new ATOM 180 N GLY A 17 4.575 6.511 1.217 1.00 14.31 N ATOM 181 CA GLY A 17 5.975 6.372 0.866 1.00 41.20 C ATOM 182 C GLY A 17 6.553 4.982 1.025 1.00 52.24 C ATOM 183 O GLY A 17 5.943 3.997 0.622 1.00 42.22 O ATOM 0 H GLY A 17 4.217 5.780 1.831 1.00 14.31 H new ATOM 0 HA2 GLY A 17 6.104 6.684 -0.170 1.00 41.20 H new ATOM 0 HA3 GLY A 17 6.555 7.060 1.480 1.00 41.20 H new ATOM 187 N THR A 18 7.778 4.906 1.530 1.00 73.52 N ATOM 188 CA THR A 18 8.553 3.694 1.781 1.00 63.23 C ATOM 189 C THR A 18 7.765 2.676 2.621 1.00 31.35 C ATOM 190 O THR A 18 7.906 1.474 2.411 1.00 64.33 O ATOM 191 CB THR A 18 9.910 4.104 2.407 1.00 51.33 C ATOM 192 OG1 THR A 18 9.834 5.406 2.984 1.00 11.22 O ATOM 193 CG2 THR A 18 10.988 4.188 1.323 1.00 5.13 C ATOM 0 H THR A 18 8.293 5.746 1.794 1.00 73.52 H new ATOM 0 HA THR A 18 8.755 3.174 0.844 1.00 63.23 H new ATOM 0 HB THR A 18 10.150 3.354 3.161 1.00 51.33 H new ATOM 0 HG1 THR A 18 10.701 5.642 3.374 1.00 11.22 H new ATOM 0 HG21 THR A 18 11.937 4.477 1.775 1.00 5.13 H new ATOM 0 HG22 THR A 18 11.096 3.216 0.842 1.00 5.13 H new ATOM 0 HG23 THR A 18 10.699 4.931 0.580 1.00 5.13 H new ATOM 201 N GLY A 19 6.860 3.118 3.503 1.00 1.04 N ATOM 202 CA GLY A 19 6.037 2.242 4.334 1.00 35.43 C ATOM 203 C GLY A 19 4.905 1.593 3.528 1.00 53.01 C ATOM 204 O GLY A 19 4.013 0.955 4.087 1.00 54.30 O ATOM 0 H GLY A 19 6.679 4.110 3.659 1.00 1.04 H new ATOM 0 HA2 GLY A 19 6.662 1.465 4.774 1.00 35.43 H new ATOM 0 HA3 GLY A 19 5.614 2.815 5.159 1.00 35.43 H new ATOM 208 N CYS A 20 4.839 1.832 2.215 1.00 23.11 N ATOM 209 CA CYS A 20 3.843 1.282 1.319 1.00 73.22 C ATOM 210 C CYS A 20 4.300 -0.126 0.908 1.00 11.13 C ATOM 211 O CYS A 20 5.461 -0.300 0.554 1.00 50.00 O ATOM 212 CB CYS A 20 3.730 2.195 0.104 1.00 3.23 C ATOM 213 SG CYS A 20 2.451 1.643 -1.049 1.00 71.41 S ATOM 0 H CYS A 20 5.507 2.438 1.739 1.00 23.11 H new ATOM 0 HA CYS A 20 2.866 1.215 1.797 1.00 73.22 H new ATOM 0 HB2 CYS A 20 3.506 3.210 0.434 1.00 3.23 H new ATOM 0 HB3 CYS A 20 4.690 2.232 -0.411 1.00 3.23 H new ATOM 218 N ARG A 21 3.386 -1.106 0.833 1.00 60.03 N ATOM 219 CA ARG A 21 3.753 -2.486 0.493 1.00 22.40 C ATOM 220 C ARG A 21 4.063 -2.745 -0.979 1.00 13.02 C ATOM 221 O ARG A 21 4.717 -3.733 -1.289 1.00 53.53 O ATOM 222 CB ARG A 21 2.591 -3.420 0.885 1.00 32.51 C ATOM 223 CG ARG A 21 2.238 -3.477 2.376 1.00 34.31 C ATOM 224 CD ARG A 21 3.137 -4.414 3.188 1.00 35.44 C ATOM 225 NE ARG A 21 2.802 -5.833 2.956 1.00 44.45 N ATOM 226 CZ ARG A 21 3.034 -6.831 3.815 1.00 52.22 C ATOM 227 NH1 ARG A 21 3.742 -6.647 4.917 1.00 70.40 N ATOM 228 NH2 ARG A 21 2.565 -8.040 3.560 1.00 64.14 N ATOM 0 H ARG A 21 2.390 -0.967 1.003 1.00 60.03 H new ATOM 0 HA ARG A 21 4.674 -2.675 1.044 1.00 22.40 H new ATOM 0 HB2 ARG A 21 1.703 -3.110 0.335 1.00 32.51 H new ATOM 0 HB3 ARG A 21 2.836 -4.429 0.553 1.00 32.51 H new ATOM 0 HG2 ARG A 21 2.304 -2.473 2.794 1.00 34.31 H new ATOM 0 HG3 ARG A 21 1.202 -3.799 2.483 1.00 34.31 H new ATOM 0 HD2 ARG A 21 4.179 -4.238 2.922 1.00 35.44 H new ATOM 0 HD3 ARG A 21 3.036 -4.185 4.249 1.00 35.44 H new ATOM 0 HE ARG A 21 2.358 -6.071 2.069 1.00 44.45 H new ATOM 0 HH11 ARG A 21 4.126 -5.726 5.129 1.00 70.40 H new ATOM 0 HH12 ARG A 21 3.904 -7.426 5.555 1.00 70.40 H new ATOM 0 HH21 ARG A 21 2.028 -8.210 2.710 1.00 64.14 H new ATOM 0 HH22 ARG A 21 2.740 -8.803 4.213 1.00 64.14 H new ATOM 242 N CYS A 22 3.545 -1.906 -1.884 1.00 24.14 N ATOM 243 CA CYS A 22 3.755 -2.114 -3.310 1.00 53.54 C ATOM 244 C CYS A 22 5.173 -1.731 -3.732 1.00 34.41 C ATOM 245 O CYS A 22 6.015 -2.565 -4.053 1.00 45.31 O ATOM 246 CB CYS A 22 2.764 -1.299 -4.164 1.00 24.51 C ATOM 247 SG CYS A 22 0.987 -1.668 -4.160 1.00 44.55 S ATOM 0 H CYS A 22 2.984 -1.087 -1.651 1.00 24.14 H new ATOM 0 HA CYS A 22 3.593 -3.178 -3.482 1.00 53.54 H new ATOM 0 HB2 CYS A 22 2.872 -0.256 -3.867 1.00 24.51 H new ATOM 0 HB3 CYS A 22 3.101 -1.372 -5.198 1.00 24.51 H new ATOM 252 N THR A 23 5.398 -0.423 -3.742 1.00 40.00 N ATOM 253 CA THR A 23 6.606 0.265 -4.122 1.00 43.50 C ATOM 254 C THR A 23 7.845 -0.184 -3.349 1.00 13.12 C ATOM 255 O THR A 23 8.944 -0.094 -3.896 1.00 74.24 O ATOM 256 CB THR A 23 6.302 1.764 -3.955 1.00 71.23 C ATOM 257 OG1 THR A 23 5.609 2.010 -2.744 1.00 72.42 O ATOM 258 CG2 THR A 23 5.383 2.287 -5.063 1.00 12.22 C ATOM 0 H THR A 23 4.670 0.233 -3.458 1.00 40.00 H new ATOM 0 HA THR A 23 6.870 0.027 -5.152 1.00 43.50 H new ATOM 0 HB THR A 23 7.271 2.263 -3.980 1.00 71.23 H new ATOM 0 HG1 THR A 23 5.428 2.970 -2.660 1.00 72.42 H new ATOM 0 HG21 THR A 23 5.194 3.349 -4.907 1.00 12.22 H new ATOM 0 HG22 THR A 23 5.862 2.142 -6.031 1.00 12.22 H new ATOM 0 HG23 THR A 23 4.439 1.743 -5.040 1.00 12.22 H new ATOM 266 N SER A 24 7.676 -0.704 -2.133 1.00 22.52 N ATOM 267 CA SER A 24 8.755 -1.174 -1.289 1.00 1.20 C ATOM 268 C SER A 24 8.271 -2.443 -0.584 1.00 71.42 C ATOM 269 O SER A 24 7.587 -2.373 0.440 1.00 42.41 O ATOM 270 CB SER A 24 9.158 -0.039 -0.336 1.00 53.32 C ATOM 271 OG SER A 24 9.527 1.118 -1.072 1.00 44.33 O ATOM 0 H SER A 24 6.757 -0.809 -1.704 1.00 22.52 H new ATOM 0 HA SER A 24 9.652 -1.437 -1.849 1.00 1.20 H new ATOM 0 HB2 SER A 24 8.329 0.196 0.331 1.00 53.32 H new ATOM 0 HB3 SER A 24 9.990 -0.360 0.291 1.00 53.32 H new ATOM 0 HG SER A 24 9.929 1.776 -0.467 1.00 44.33 H new ATOM 277 N ALA A 25 8.516 -3.602 -1.202 1.00 24.45 N ATOM 278 CA ALA A 25 8.125 -4.895 -0.644 1.00 13.24 C ATOM 279 C ALA A 25 9.056 -5.259 0.518 1.00 61.13 C ATOM 280 O ALA A 25 10.113 -4.646 0.667 1.00 30.52 O ATOM 281 CB ALA A 25 8.178 -5.963 -1.738 1.00 21.53 C ATOM 0 H ALA A 25 8.991 -3.668 -2.102 1.00 24.45 H new ATOM 0 HA ALA A 25 7.105 -4.838 -0.264 1.00 13.24 H new ATOM 0 HB1 ALA A 25 7.886 -6.927 -1.320 1.00 21.53 H new ATOM 0 HB2 ALA A 25 7.494 -5.694 -2.543 1.00 21.53 H new ATOM 0 HB3 ALA A 25 9.192 -6.030 -2.132 1.00 21.53 H new ATOM 287 N ARG A 26 8.655 -6.218 1.354 1.00 43.45 N ATOM 288 CA ARG A 26 9.366 -6.741 2.519 1.00 50.35 C ATOM 289 C ARG A 26 8.817 -8.135 2.769 1.00 74.44 C ATOM 290 O ARG A 26 7.708 -8.435 2.273 1.00 72.25 O ATOM 291 CB ARG A 26 9.113 -5.871 3.769 1.00 20.21 C ATOM 292 CG ARG A 26 9.616 -4.419 3.709 1.00 65.24 C ATOM 293 CD ARG A 26 11.135 -4.278 3.546 1.00 13.10 C ATOM 294 NE ARG A 26 11.855 -4.627 4.775 1.00 70.40 N ATOM 295 CZ ARG A 26 13.179 -4.692 4.920 1.00 53.12 C ATOM 296 NH1 ARG A 26 13.994 -4.533 3.887 1.00 3.33 N ATOM 297 NH2 ARG A 26 13.692 -4.930 6.118 1.00 63.13 N ATOM 0 H ARG A 26 7.757 -6.684 1.223 1.00 43.45 H new ATOM 0 HA ARG A 26 10.440 -6.745 2.331 1.00 50.35 H new ATOM 0 HB2 ARG A 26 8.040 -5.852 3.960 1.00 20.21 H new ATOM 0 HB3 ARG A 26 9.581 -6.359 4.624 1.00 20.21 H new ATOM 0 HG2 ARG A 26 9.126 -3.912 2.878 1.00 65.24 H new ATOM 0 HG3 ARG A 26 9.312 -3.905 4.621 1.00 65.24 H new ATOM 0 HD2 ARG A 26 11.473 -4.920 2.733 1.00 13.10 H new ATOM 0 HD3 ARG A 26 11.376 -3.253 3.264 1.00 13.10 H new ATOM 0 HE ARG A 26 11.290 -4.840 5.597 1.00 70.40 H new ATOM 0 HH11 ARG A 26 13.611 -4.357 2.958 1.00 3.33 H new ATOM 0 HH12 ARG A 26 15.004 -4.587 4.021 1.00 3.33 H new ATOM 0 HH21 ARG A 26 13.075 -5.062 6.920 1.00 63.13 H new ATOM 0 HH22 ARG A 26 14.704 -4.982 6.239 1.00 63.13 H new TER 311 ARG A 26 HETATM 312 CD CD A 100 -0.110 1.176 -1.085 1.00 24.14 CD HETATM 313 CD CD A 120 -1.170 -0.659 -3.383 1.00 34.34 CD