USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 112 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 Set 1.1: A 8 CYS SG : rot -27:sc= 0.0159 USER MOD Set 1.2: A 10 CYS SG : rot -165:sc= 0.913 USER MOD Set 1.3: A 14 CYS SG : rot 180:sc= -0.367 USER MOD Set 1.4: A 20 CYS SG : rot -108:sc= 0.403 USER MOD Set 1.5: A 22 CYS SG : rot 180:sc= 0.877 USER MOD Single : A 4 CYS SG : rot -147:sc= 0.75 USER MOD Single : A 7 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.574) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.145 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 5.771 -0.423 -3.970 1.00 3.50 N ATOM 27 CA CYS A 4 4.911 0.615 -3.422 1.00 32.12 C ATOM 28 C CYS A 4 5.668 1.723 -2.701 1.00 3.32 C ATOM 29 O CYS A 4 6.873 1.617 -2.477 1.00 12.13 O ATOM 30 CB CYS A 4 3.924 -0.044 -2.471 1.00 35.12 C ATOM 31 SG CYS A 4 2.433 0.956 -2.323 1.00 72.11 S ATOM 0 HA CYS A 4 4.404 1.100 -4.256 1.00 32.12 H new ATOM 0 HB2 CYS A 4 3.668 -1.039 -2.835 1.00 35.12 H new ATOM 0 HB3 CYS A 4 4.383 -0.171 -1.491 1.00 35.12 H new ATOM 0 HG CYS A 4 1.954 0.845 -1.120 1.00 72.11 H new ATOM 36 N ASP A 5 4.927 2.755 -2.291 1.00 73.31 N ATOM 37 CA ASP A 5 5.383 3.945 -1.611 1.00 10.15 C ATOM 38 C ASP A 5 4.346 4.276 -0.545 1.00 73.51 C ATOM 39 O ASP A 5 3.244 3.700 -0.535 1.00 71.25 O ATOM 40 CB ASP A 5 5.489 5.120 -2.605 1.00 45.32 C ATOM 41 CG ASP A 5 5.836 4.682 -4.025 1.00 31.20 C ATOM 42 OD1 ASP A 5 7.027 4.467 -4.347 1.00 64.01 O ATOM 43 OD2 ASP A 5 4.872 4.464 -4.797 1.00 4.25 O ATOM 0 H ASP A 5 3.918 2.771 -2.443 1.00 73.31 H new ATOM 0 HA ASP A 5 6.366 3.781 -1.171 1.00 10.15 H new ATOM 0 HB2 ASP A 5 4.542 5.660 -2.620 1.00 45.32 H new ATOM 0 HB3 ASP A 5 6.248 5.818 -2.252 1.00 45.32 H new ATOM 48 N ASP A 6 4.687 5.225 0.320 1.00 72.52 N ATOM 49 CA ASP A 6 3.852 5.709 1.415 1.00 24.45 C ATOM 50 C ASP A 6 2.799 6.691 0.926 1.00 52.15 C ATOM 51 O ASP A 6 1.734 6.749 1.534 1.00 2.53 O ATOM 52 CB ASP A 6 4.667 6.387 2.517 1.00 20.23 C ATOM 53 CG ASP A 6 5.131 7.783 2.135 1.00 63.10 C ATOM 54 OD1 ASP A 6 5.667 7.951 1.013 1.00 53.30 O ATOM 55 OD2 ASP A 6 4.975 8.670 2.999 1.00 23.41 O ATOM 0 H ASP A 6 5.590 5.698 0.276 1.00 72.52 H new ATOM 0 HA ASP A 6 3.369 4.822 1.826 1.00 24.45 H new ATOM 0 HB2 ASP A 6 4.065 6.445 3.424 1.00 20.23 H new ATOM 0 HB3 ASP A 6 5.536 5.772 2.750 1.00 20.23 H new ATOM 60 N LYS A 7 3.035 7.395 -0.197 1.00 10.22 N ATOM 61 CA LYS A 7 2.066 8.350 -0.762 1.00 14.20 C ATOM 62 C LYS A 7 0.737 7.640 -0.950 1.00 34.10 C ATOM 63 O LYS A 7 -0.337 8.195 -0.729 1.00 43.13 O ATOM 64 CB LYS A 7 2.543 8.925 -2.106 1.00 64.14 C ATOM 65 CG LYS A 7 3.550 10.058 -1.903 1.00 74.03 C ATOM 66 CD LYS A 7 4.147 10.610 -3.206 1.00 74.13 C ATOM 67 CE LYS A 7 3.253 11.566 -4.019 1.00 41.34 C ATOM 68 NZ LYS A 7 2.222 10.903 -4.847 1.00 71.53 N ATOM 0 H LYS A 7 3.898 7.318 -0.735 1.00 10.22 H new ATOM 0 HA LYS A 7 1.962 9.186 -0.070 1.00 14.20 H new ATOM 0 HB2 LYS A 7 2.999 8.133 -2.701 1.00 64.14 H new ATOM 0 HB3 LYS A 7 1.686 9.294 -2.670 1.00 64.14 H new ATOM 0 HG2 LYS A 7 3.061 10.872 -1.367 1.00 74.03 H new ATOM 0 HG3 LYS A 7 4.360 9.699 -1.268 1.00 74.03 H new ATOM 0 HD2 LYS A 7 5.073 11.132 -2.963 1.00 74.13 H new ATOM 0 HD3 LYS A 7 4.414 9.767 -3.843 1.00 74.13 H new ATOM 0 HE2 LYS A 7 2.759 12.252 -3.330 1.00 41.34 H new ATOM 0 HE3 LYS A 7 3.888 12.169 -4.669 1.00 41.34 H new ATOM 0 HZ1 LYS A 7 1.966 11.521 -5.644 1.00 71.53 H new ATOM 0 HZ2 LYS A 7 2.596 10.004 -5.212 1.00 71.53 H new ATOM 0 HZ3 LYS A 7 1.378 10.718 -4.268 1.00 71.53 H new ATOM 82 N CYS A 8 0.839 6.357 -1.300 1.00 70.23 N ATOM 83 CA CYS A 8 -0.268 5.473 -1.511 1.00 54.14 C ATOM 84 C CYS A 8 -1.231 5.426 -0.313 1.00 2.10 C ATOM 85 O CYS A 8 -2.412 5.135 -0.496 1.00 12.13 O ATOM 86 CB CYS A 8 0.349 4.107 -1.714 1.00 60.35 C ATOM 87 SG CYS A 8 -0.852 2.909 -2.243 1.00 11.54 S ATOM 0 H CYS A 8 1.741 5.903 -1.446 1.00 70.23 H new ATOM 0 HA CYS A 8 -0.862 5.812 -2.360 1.00 54.14 H new ATOM 0 HB2 CYS A 8 1.145 4.175 -2.456 1.00 60.35 H new ATOM 0 HB3 CYS A 8 0.808 3.774 -0.783 1.00 60.35 H new ATOM 0 HG CYS A 8 -2.028 3.252 -1.808 1.00 11.54 H new ATOM 92 N GLY A 9 -0.741 5.635 0.912 1.00 21.31 N ATOM 93 CA GLY A 9 -1.564 5.616 2.114 1.00 52.43 C ATOM 94 C GLY A 9 -1.440 4.297 2.871 1.00 43.32 C ATOM 95 O GLY A 9 -2.421 3.831 3.455 1.00 43.45 O ATOM 0 H GLY A 9 0.245 5.823 1.094 1.00 21.31 H new ATOM 0 HA2 GLY A 9 -1.271 6.438 2.767 1.00 52.43 H new ATOM 0 HA3 GLY A 9 -2.607 5.781 1.842 1.00 52.43 H new ATOM 99 N CYS A 10 -0.296 3.618 2.756 1.00 64.42 N ATOM 100 CA CYS A 10 0.055 2.370 3.401 1.00 22.54 C ATOM 101 C CYS A 10 1.553 2.388 3.680 1.00 12.44 C ATOM 102 O CYS A 10 2.271 3.058 2.938 1.00 32.03 O ATOM 103 CB CYS A 10 -0.288 1.216 2.466 1.00 52.23 C ATOM 104 SG CYS A 10 0.711 0.952 0.964 1.00 65.43 S ATOM 0 H CYS A 10 0.460 3.960 2.163 1.00 64.42 H new ATOM 0 HA CYS A 10 -0.494 2.246 4.334 1.00 22.54 H new ATOM 0 HB2 CYS A 10 -0.247 0.298 3.052 1.00 52.23 H new ATOM 0 HB3 CYS A 10 -1.323 1.347 2.151 1.00 52.23 H new ATOM 0 HG CYS A 10 0.079 0.152 0.157 1.00 65.43 H new ATOM 109 N ALA A 11 2.028 1.595 4.643 1.00 4.45 N ATOM 110 CA ALA A 11 3.451 1.536 4.967 1.00 65.20 C ATOM 111 C ALA A 11 4.241 1.145 3.710 1.00 3.24 C ATOM 112 O ALA A 11 3.759 0.328 2.911 1.00 55.22 O ATOM 113 CB ALA A 11 3.682 0.521 6.091 1.00 62.03 C ATOM 0 H ALA A 11 1.444 0.983 5.213 1.00 4.45 H new ATOM 0 HA ALA A 11 3.795 2.512 5.309 1.00 65.20 H new ATOM 0 HB1 ALA A 11 4.744 0.479 6.331 1.00 62.03 H new ATOM 0 HB2 ALA A 11 3.122 0.824 6.976 1.00 62.03 H new ATOM 0 HB3 ALA A 11 3.344 -0.463 5.767 1.00 62.03 H new ATOM 119 N VAL A 12 5.436 1.708 3.540 1.00 1.12 N ATOM 120 CA VAL A 12 6.290 1.442 2.388 1.00 72.13 C ATOM 121 C VAL A 12 6.644 -0.039 2.263 1.00 61.30 C ATOM 122 O VAL A 12 6.372 -0.581 1.187 1.00 24.21 O ATOM 123 CB VAL A 12 7.538 2.346 2.360 1.00 43.13 C ATOM 124 CG1 VAL A 12 8.292 2.183 1.030 1.00 40.22 C ATOM 125 CG2 VAL A 12 7.117 3.804 2.504 1.00 23.20 C ATOM 0 H VAL A 12 5.841 2.367 4.205 1.00 1.12 H new ATOM 0 HA VAL A 12 5.706 1.699 1.504 1.00 72.13 H new ATOM 0 HB VAL A 12 8.190 2.057 3.184 1.00 43.13 H new ATOM 0 HG11 VAL A 12 9.170 2.829 1.028 1.00 40.22 H new ATOM 0 HG12 VAL A 12 8.604 1.145 0.914 1.00 40.22 H new ATOM 0 HG13 VAL A 12 7.637 2.459 0.204 1.00 40.22 H new ATOM 0 HG21 VAL A 12 8.001 4.442 2.484 1.00 23.20 H new ATOM 0 HG22 VAL A 12 6.456 4.075 1.681 1.00 23.20 H new ATOM 0 HG23 VAL A 12 6.593 3.940 3.450 1.00 23.20 H new ATOM 135 N PRO A 13 7.210 -0.714 3.289 1.00 11.33 N ATOM 136 CA PRO A 13 7.563 -2.120 3.185 1.00 31.02 C ATOM 137 C PRO A 13 6.305 -2.997 3.207 1.00 11.41 C ATOM 138 O PRO A 13 5.980 -3.630 4.213 1.00 72.55 O ATOM 139 CB PRO A 13 8.533 -2.383 4.344 1.00 35.42 C ATOM 140 CG PRO A 13 8.028 -1.435 5.427 1.00 21.03 C ATOM 141 CD PRO A 13 7.595 -0.216 4.613 1.00 40.11 C ATOM 0 HA PRO A 13 8.046 -2.371 2.241 1.00 31.02 H new ATOM 0 HB2 PRO A 13 8.502 -3.423 4.670 1.00 35.42 H new ATOM 0 HB3 PRO A 13 9.564 -2.167 4.066 1.00 35.42 H new ATOM 0 HG2 PRO A 13 7.199 -1.864 5.990 1.00 21.03 H new ATOM 0 HG3 PRO A 13 8.808 -1.187 6.147 1.00 21.03 H new ATOM 0 HD2 PRO A 13 6.760 0.294 5.093 1.00 40.11 H new ATOM 0 HD3 PRO A 13 8.407 0.506 4.534 1.00 40.11 H new ATOM 149 N CYS A 14 5.560 -3.015 2.098 1.00 11.04 N ATOM 150 CA CYS A 14 4.360 -3.805 1.920 1.00 54.41 C ATOM 151 C CYS A 14 4.801 -5.255 2.181 1.00 54.11 C ATOM 152 O CYS A 14 5.806 -5.666 1.596 1.00 1.30 O ATOM 153 CB CYS A 14 3.881 -3.601 0.474 1.00 43.51 C ATOM 154 SG CYS A 14 2.985 -2.064 0.073 1.00 20.22 S ATOM 0 H CYS A 14 5.793 -2.457 1.277 1.00 11.04 H new ATOM 0 HA CYS A 14 3.538 -3.535 2.583 1.00 54.41 H new ATOM 0 HB2 CYS A 14 4.753 -3.658 -0.177 1.00 43.51 H new ATOM 0 HB3 CYS A 14 3.235 -4.440 0.215 1.00 43.51 H new ATOM 0 HG CYS A 14 2.663 -2.066 -1.186 1.00 20.22 H new ATOM 159 N PRO A 15 4.116 -6.042 3.031 1.00 41.22 N ATOM 160 CA PRO A 15 4.538 -7.414 3.305 1.00 20.24 C ATOM 161 C PRO A 15 4.526 -8.290 2.050 1.00 73.11 C ATOM 162 O PRO A 15 5.243 -9.284 1.975 1.00 33.51 O ATOM 163 CB PRO A 15 3.606 -7.928 4.409 1.00 62.34 C ATOM 164 CG PRO A 15 2.367 -7.040 4.290 1.00 73.53 C ATOM 165 CD PRO A 15 2.923 -5.706 3.790 1.00 13.31 C ATOM 0 HA PRO A 15 5.576 -7.450 3.635 1.00 20.24 H new ATOM 0 HB2 PRO A 15 3.359 -8.980 4.265 1.00 62.34 H new ATOM 0 HB3 PRO A 15 4.067 -7.841 5.393 1.00 62.34 H new ATOM 0 HG2 PRO A 15 1.641 -7.458 3.593 1.00 73.53 H new ATOM 0 HG3 PRO A 15 1.861 -6.929 5.249 1.00 73.53 H new ATOM 0 HD2 PRO A 15 2.195 -5.186 3.167 1.00 13.31 H new ATOM 0 HD3 PRO A 15 3.161 -5.043 4.622 1.00 13.31 H new ATOM 173 N GLY A 16 3.747 -7.923 1.038 1.00 21.21 N ATOM 174 CA GLY A 16 3.631 -8.637 -0.214 1.00 60.25 C ATOM 175 C GLY A 16 3.030 -7.712 -1.255 1.00 54.34 C ATOM 176 O GLY A 16 3.592 -6.658 -1.558 1.00 13.12 O ATOM 0 H GLY A 16 3.161 -7.089 1.075 1.00 21.21 H new ATOM 0 HA2 GLY A 16 4.611 -8.986 -0.541 1.00 60.25 H new ATOM 0 HA3 GLY A 16 3.004 -9.520 -0.088 1.00 60.25 H new ATOM 180 N GLY A 17 1.788 -7.980 -1.657 1.00 54.40 N ATOM 181 CA GLY A 17 1.127 -7.193 -2.680 1.00 11.42 C ATOM 182 C GLY A 17 -0.380 -7.270 -2.745 1.00 14.13 C ATOM 183 O GLY A 17 -0.963 -6.343 -3.305 1.00 73.12 O ATOM 0 H GLY A 17 1.222 -8.742 -1.283 1.00 54.40 H new ATOM 0 HA2 GLY A 17 1.406 -6.149 -2.536 1.00 11.42 H new ATOM 0 HA3 GLY A 17 1.523 -7.498 -3.649 1.00 11.42 H new ATOM 187 N THR A 18 -1.008 -8.282 -2.144 1.00 54.32 N ATOM 188 CA THR A 18 -2.465 -8.417 -2.156 1.00 1.31 C ATOM 189 C THR A 18 -3.006 -8.574 -0.731 1.00 63.03 C ATOM 190 O THR A 18 -4.136 -8.158 -0.465 1.00 2.24 O ATOM 191 CB THR A 18 -2.887 -9.490 -3.174 1.00 44.32 C ATOM 192 OG1 THR A 18 -2.299 -9.170 -4.422 1.00 72.02 O ATOM 193 CG2 THR A 18 -4.402 -9.551 -3.396 1.00 42.23 C ATOM 0 H THR A 18 -0.525 -9.025 -1.639 1.00 54.32 H new ATOM 0 HA THR A 18 -2.940 -7.503 -2.513 1.00 1.31 H new ATOM 0 HB THR A 18 -2.562 -10.452 -2.778 1.00 44.32 H new ATOM 0 HG1 THR A 18 -2.554 -9.844 -5.086 1.00 72.02 H new ATOM 0 HG21 THR A 18 -4.632 -10.328 -4.125 1.00 42.23 H new ATOM 0 HG22 THR A 18 -4.899 -9.779 -2.453 1.00 42.23 H new ATOM 0 HG23 THR A 18 -4.754 -8.589 -3.768 1.00 42.23 H new ATOM 201 N GLY A 19 -2.208 -9.081 0.218 1.00 23.30 N ATOM 202 CA GLY A 19 -2.642 -9.220 1.605 1.00 64.43 C ATOM 203 C GLY A 19 -2.874 -7.827 2.200 1.00 21.01 C ATOM 204 O GLY A 19 -3.833 -7.615 2.943 1.00 4.12 O ATOM 0 H GLY A 19 -1.255 -9.402 0.044 1.00 23.30 H new ATOM 0 HA2 GLY A 19 -3.559 -9.808 1.655 1.00 64.43 H new ATOM 0 HA3 GLY A 19 -1.888 -9.755 2.183 1.00 64.43 H new ATOM 208 N CYS A 20 -2.019 -6.856 1.844 1.00 22.43 N ATOM 209 CA CYS A 20 -2.127 -5.480 2.331 1.00 31.23 C ATOM 210 C CYS A 20 -3.443 -4.839 1.842 1.00 30.14 C ATOM 211 O CYS A 20 -4.009 -5.265 0.832 1.00 61.35 O ATOM 212 CB CYS A 20 -0.875 -4.725 1.871 1.00 12.20 C ATOM 213 SG CYS A 20 -0.852 -2.925 2.091 1.00 71.13 S ATOM 0 H CYS A 20 -1.234 -7.007 1.210 1.00 22.43 H new ATOM 0 HA CYS A 20 -2.170 -5.443 3.420 1.00 31.23 H new ATOM 0 HB2 CYS A 20 -0.018 -5.139 2.403 1.00 12.20 H new ATOM 0 HB3 CYS A 20 -0.725 -4.936 0.812 1.00 12.20 H new ATOM 0 HG CYS A 20 -0.978 -2.345 0.935 1.00 71.13 H new ATOM 218 N ARG A 21 -3.940 -3.793 2.513 1.00 41.03 N ATOM 219 CA ARG A 21 -5.191 -3.108 2.169 1.00 73.45 C ATOM 220 C ARG A 21 -4.920 -1.976 1.186 1.00 12.33 C ATOM 221 O ARG A 21 -5.117 -0.800 1.467 1.00 12.33 O ATOM 222 CB ARG A 21 -5.990 -2.694 3.425 1.00 5.32 C ATOM 223 CG ARG A 21 -5.270 -1.817 4.461 1.00 52.43 C ATOM 224 CD ARG A 21 -6.196 -1.269 5.557 1.00 24.51 C ATOM 225 NE ARG A 21 -6.817 -2.311 6.391 1.00 3.24 N ATOM 226 CZ ARG A 21 -7.581 -2.073 7.465 1.00 63.31 C ATOM 227 NH1 ARG A 21 -7.710 -0.842 7.957 1.00 43.45 N ATOM 228 NH2 ARG A 21 -8.206 -3.080 8.063 1.00 34.31 N ATOM 0 H ARG A 21 -3.474 -3.391 3.327 1.00 41.03 H new ATOM 0 HA ARG A 21 -5.850 -3.806 1.653 1.00 73.45 H new ATOM 0 HB2 ARG A 21 -6.884 -2.163 3.097 1.00 5.32 H new ATOM 0 HB3 ARG A 21 -6.325 -3.602 3.926 1.00 5.32 H new ATOM 0 HG2 ARG A 21 -4.475 -2.399 4.927 1.00 52.43 H new ATOM 0 HG3 ARG A 21 -4.794 -0.981 3.948 1.00 52.43 H new ATOM 0 HD2 ARG A 21 -5.626 -0.597 6.198 1.00 24.51 H new ATOM 0 HD3 ARG A 21 -6.982 -0.675 5.091 1.00 24.51 H new ATOM 0 HE ARG A 21 -6.654 -3.284 6.132 1.00 3.24 H new ATOM 0 HH11 ARG A 21 -7.223 -0.062 7.515 1.00 43.45 H new ATOM 0 HH12 ARG A 21 -8.296 -0.679 8.776 1.00 43.45 H new ATOM 0 HH21 ARG A 21 -8.103 -4.029 7.704 1.00 34.31 H new ATOM 0 HH22 ARG A 21 -8.789 -2.904 8.881 1.00 34.31 H new ATOM 242 N CYS A 22 -4.361 -2.347 0.036 1.00 34.44 N ATOM 243 CA CYS A 22 -4.040 -1.404 -1.030 1.00 2.40 C ATOM 244 C CYS A 22 -5.154 -1.164 -2.039 1.00 63.43 C ATOM 245 O CYS A 22 -5.427 -0.019 -2.376 1.00 1.04 O ATOM 246 CB CYS A 22 -2.843 -1.879 -1.850 1.00 60.01 C ATOM 247 SG CYS A 22 -1.224 -1.359 -1.266 1.00 34.44 S ATOM 0 H CYS A 22 -4.118 -3.313 -0.182 1.00 34.44 H new ATOM 0 HA CYS A 22 -3.846 -0.479 -0.487 1.00 2.40 H new ATOM 0 HB2 CYS A 22 -2.861 -2.968 -1.884 1.00 60.01 H new ATOM 0 HB3 CYS A 22 -2.967 -1.526 -2.874 1.00 60.01 H new ATOM 0 HG CYS A 22 -0.305 -1.835 -2.053 1.00 34.44 H new ATOM 252 N THR A 23 -5.714 -2.224 -2.602 1.00 62.41 N ATOM 253 CA THR A 23 -6.759 -2.204 -3.620 1.00 63.32 C ATOM 254 C THR A 23 -8.125 -1.734 -3.087 1.00 11.02 C ATOM 255 O THR A 23 -9.156 -2.352 -3.350 1.00 34.34 O ATOM 256 CB THR A 23 -6.738 -3.603 -4.276 1.00 30.03 C ATOM 257 OG1 THR A 23 -6.449 -4.636 -3.332 1.00 65.13 O ATOM 258 CG2 THR A 23 -5.598 -3.641 -5.302 1.00 45.43 C ATOM 0 H THR A 23 -5.438 -3.173 -2.349 1.00 62.41 H new ATOM 0 HA THR A 23 -6.565 -1.449 -4.382 1.00 63.32 H new ATOM 0 HB THR A 23 -7.721 -3.769 -4.716 1.00 30.03 H new ATOM 0 HG1 THR A 23 -6.447 -5.504 -3.787 1.00 65.13 H new ATOM 0 HG21 THR A 23 -5.568 -4.622 -5.776 1.00 45.43 H new ATOM 0 HG22 THR A 23 -5.766 -2.877 -6.061 1.00 45.43 H new ATOM 0 HG23 THR A 23 -4.650 -3.451 -4.799 1.00 45.43 H new