USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=8 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 4 CYS SG : rot 160:sc= 0.448 USER MOD Set 1.2: A 8 CYS SG : rot -60:sc= 0.794 USER MOD Set 1.3: A 10 CYS SG : rot 161:sc= 1.21 USER MOD Set 1.4: A 14 CYS SG : rot 180:sc= -2.44! USER MOD Set 1.5: A 20 CYS SG : rot 17:sc= 0.274 USER MOD Set 1.6: A 22 CYS SG : rot 72:sc= 0.502 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0343 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.0938 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 -4.224 3.526 -4.399 1.00 24.13 N ATOM 27 CA CYS A 4 -4.524 2.500 -3.419 1.00 64.03 C ATOM 28 C CYS A 4 -5.893 2.621 -2.813 1.00 23.42 C ATOM 29 O CYS A 4 -6.499 3.687 -2.748 1.00 21.51 O ATOM 30 CB CYS A 4 -3.472 2.478 -2.325 1.00 64.44 C ATOM 31 SG CYS A 4 -1.825 1.943 -2.896 1.00 41.54 S ATOM 0 HA CYS A 4 -4.510 1.557 -3.966 1.00 64.03 H new ATOM 0 HB2 CYS A 4 -3.390 3.475 -1.893 1.00 64.44 H new ATOM 0 HB3 CYS A 4 -3.804 1.812 -1.528 1.00 64.44 H new ATOM 0 HG CYS A 4 -0.921 2.346 -2.053 1.00 41.54 H new ATOM 36 N ASP A 5 -6.280 1.467 -2.303 1.00 33.44 N ATOM 37 CA ASP A 5 -7.503 1.132 -1.636 1.00 31.44 C ATOM 38 C ASP A 5 -7.097 0.070 -0.616 1.00 33.33 C ATOM 39 O ASP A 5 -5.920 -0.309 -0.522 1.00 11.54 O ATOM 40 CB ASP A 5 -8.476 0.580 -2.686 1.00 40.30 C ATOM 41 CG ASP A 5 -7.781 -0.345 -3.688 1.00 53.02 C ATOM 42 OD1 ASP A 5 -7.106 -1.293 -3.233 1.00 32.12 O ATOM 43 OD2 ASP A 5 -7.851 -0.049 -4.904 1.00 43.22 O ATOM 0 H ASP A 5 -5.666 0.655 -2.358 1.00 33.44 H new ATOM 0 HA ASP A 5 -7.998 1.970 -1.144 1.00 31.44 H new ATOM 0 HB2 ASP A 5 -9.277 0.035 -2.186 1.00 40.30 H new ATOM 0 HB3 ASP A 5 -8.940 1.409 -3.221 1.00 40.30 H new ATOM 48 N ASP A 6 -8.077 -0.401 0.140 1.00 74.20 N ATOM 49 CA ASP A 6 -7.942 -1.406 1.184 1.00 53.22 C ATOM 50 C ASP A 6 -8.254 -2.805 0.651 1.00 44.11 C ATOM 51 O ASP A 6 -8.502 -3.726 1.424 1.00 51.32 O ATOM 52 CB ASP A 6 -8.847 -1.037 2.362 1.00 62.04 C ATOM 53 CG ASP A 6 -8.463 -1.763 3.654 1.00 23.22 C ATOM 54 OD1 ASP A 6 -7.274 -2.095 3.879 1.00 43.24 O ATOM 55 OD2 ASP A 6 -9.366 -1.944 4.502 1.00 33.14 O ATOM 0 H ASP A 6 -9.038 -0.076 0.037 1.00 74.20 H new ATOM 0 HA ASP A 6 -6.908 -1.426 1.529 1.00 53.22 H new ATOM 0 HB2 ASP A 6 -8.800 0.039 2.527 1.00 62.04 H new ATOM 0 HB3 ASP A 6 -9.880 -1.276 2.110 1.00 62.04 H new ATOM 60 N LYS A 7 -8.365 -2.956 -0.675 1.00 34.13 N ATOM 61 CA LYS A 7 -8.615 -4.239 -1.335 1.00 23.00 C ATOM 62 C LYS A 7 -7.277 -4.719 -1.909 1.00 13.10 C ATOM 63 O LYS A 7 -7.024 -5.918 -1.978 1.00 3.01 O ATOM 64 CB LYS A 7 -9.740 -4.162 -2.393 1.00 43.45 C ATOM 65 CG LYS A 7 -9.439 -3.167 -3.524 1.00 52.23 C ATOM 66 CD LYS A 7 -10.329 -3.256 -4.765 1.00 41.53 C ATOM 67 CE LYS A 7 -9.622 -2.573 -5.945 1.00 43.40 C ATOM 68 NZ LYS A 7 -10.250 -2.857 -7.247 1.00 74.42 N ATOM 0 H LYS A 7 -8.282 -2.176 -1.328 1.00 34.13 H new ATOM 0 HA LYS A 7 -8.990 -4.966 -0.614 1.00 23.00 H new ATOM 0 HB2 LYS A 7 -9.896 -5.152 -2.821 1.00 43.45 H new ATOM 0 HB3 LYS A 7 -10.671 -3.876 -1.904 1.00 43.45 H new ATOM 0 HG2 LYS A 7 -9.516 -2.158 -3.120 1.00 52.23 H new ATOM 0 HG3 LYS A 7 -8.404 -3.307 -3.835 1.00 52.23 H new ATOM 0 HD2 LYS A 7 -10.536 -4.299 -5.004 1.00 41.53 H new ATOM 0 HD3 LYS A 7 -11.289 -2.776 -4.574 1.00 41.53 H new ATOM 0 HE2 LYS A 7 -9.615 -1.495 -5.781 1.00 43.40 H new ATOM 0 HE3 LYS A 7 -8.582 -2.898 -5.973 1.00 43.40 H new ATOM 0 HZ1 LYS A 7 -9.725 -2.367 -8.000 1.00 74.42 H new ATOM 0 HZ2 LYS A 7 -10.234 -3.882 -7.424 1.00 74.42 H new ATOM 0 HZ3 LYS A 7 -11.235 -2.523 -7.238 1.00 74.42 H new ATOM 82 N CYS A 8 -6.374 -3.792 -2.260 1.00 65.41 N ATOM 83 CA CYS A 8 -5.071 -4.107 -2.815 1.00 3.30 C ATOM 84 C CYS A 8 -4.092 -4.660 -1.777 1.00 53.45 C ATOM 85 O CYS A 8 -2.960 -4.959 -2.135 1.00 70.11 O ATOM 86 CB CYS A 8 -4.439 -2.899 -3.521 1.00 62.32 C ATOM 87 SG CYS A 8 -3.723 -1.605 -2.464 1.00 72.34 S ATOM 0 H CYS A 8 -6.541 -2.791 -2.161 1.00 65.41 H new ATOM 0 HA CYS A 8 -5.258 -4.891 -3.549 1.00 3.30 H new ATOM 0 HB2 CYS A 8 -3.656 -3.266 -4.184 1.00 62.32 H new ATOM 0 HB3 CYS A 8 -5.200 -2.439 -4.151 1.00 62.32 H new ATOM 0 HG CYS A 8 -4.649 -1.109 -1.698 1.00 72.34 H new ATOM 92 N GLY A 9 -4.428 -4.723 -0.493 1.00 34.05 N ATOM 93 CA GLY A 9 -3.508 -5.225 0.518 1.00 24.50 C ATOM 94 C GLY A 9 -2.668 -4.093 1.101 1.00 65.31 C ATOM 95 O GLY A 9 -1.465 -4.259 1.307 1.00 55.32 O ATOM 0 H GLY A 9 -5.335 -4.431 -0.128 1.00 34.05 H new ATOM 0 HA2 GLY A 9 -4.069 -5.714 1.314 1.00 24.50 H new ATOM 0 HA3 GLY A 9 -2.855 -5.979 0.079 1.00 24.50 H new ATOM 99 N CYS A 10 -3.220 -2.880 1.207 1.00 23.04 N ATOM 100 CA CYS A 10 -2.539 -1.752 1.797 1.00 52.54 C ATOM 101 C CYS A 10 -3.541 -1.200 2.791 1.00 65.52 C ATOM 102 O CYS A 10 -4.666 -0.918 2.386 1.00 65.33 O ATOM 103 CB CYS A 10 -2.281 -0.597 0.840 1.00 12.42 C ATOM 104 SG CYS A 10 -0.877 -0.571 -0.314 1.00 11.24 S ATOM 0 H CYS A 10 -4.161 -2.665 0.879 1.00 23.04 H new ATOM 0 HA CYS A 10 -1.577 -2.093 2.178 1.00 52.54 H new ATOM 0 HB2 CYS A 10 -3.182 -0.487 0.236 1.00 12.42 H new ATOM 0 HB3 CYS A 10 -2.196 0.301 1.452 1.00 12.42 H new ATOM 0 HG CYS A 10 -1.112 0.284 -1.265 1.00 11.24 H new ATOM 109 N ALA A 11 -3.136 -1.023 4.042 1.00 3.15 N ATOM 110 CA ALA A 11 -4.033 -0.471 5.026 1.00 75.51 C ATOM 111 C ALA A 11 -4.343 0.964 4.602 1.00 13.01 C ATOM 112 O ALA A 11 -3.618 1.583 3.806 1.00 33.14 O ATOM 113 CB ALA A 11 -3.394 -0.521 6.412 1.00 75.14 C ATOM 0 H ALA A 11 -2.204 -1.253 4.388 1.00 3.15 H new ATOM 0 HA ALA A 11 -4.956 -1.048 5.084 1.00 75.51 H new ATOM 0 HB1 ALA A 11 -4.082 -0.101 7.145 1.00 75.14 H new ATOM 0 HB2 ALA A 11 -3.172 -1.556 6.673 1.00 75.14 H new ATOM 0 HB3 ALA A 11 -2.470 0.058 6.408 1.00 75.14 H new ATOM 119 N VAL A 12 -5.433 1.472 5.144 1.00 30.31 N ATOM 120 CA VAL A 12 -5.937 2.804 4.891 1.00 42.51 C ATOM 121 C VAL A 12 -6.113 3.550 6.226 1.00 42.11 C ATOM 122 O VAL A 12 -6.429 2.897 7.222 1.00 44.55 O ATOM 123 CB VAL A 12 -7.204 2.755 4.019 1.00 70.53 C ATOM 124 CG1 VAL A 12 -6.872 2.264 2.596 1.00 75.31 C ATOM 125 CG2 VAL A 12 -8.301 1.861 4.614 1.00 0.25 C ATOM 0 H VAL A 12 -6.013 0.946 5.798 1.00 30.31 H new ATOM 0 HA VAL A 12 -5.215 3.377 4.309 1.00 42.51 H new ATOM 0 HB VAL A 12 -7.585 3.776 3.982 1.00 70.53 H new ATOM 0 HG11 VAL A 12 -7.783 2.238 1.998 1.00 75.31 H new ATOM 0 HG12 VAL A 12 -6.155 2.943 2.135 1.00 75.31 H new ATOM 0 HG13 VAL A 12 -6.443 1.263 2.647 1.00 75.31 H new ATOM 0 HG21 VAL A 12 -9.170 1.865 3.956 1.00 0.25 H new ATOM 0 HG22 VAL A 12 -7.926 0.842 4.714 1.00 0.25 H new ATOM 0 HG23 VAL A 12 -8.587 2.240 5.595 1.00 0.25 H new ATOM 135 N PRO A 13 -5.874 4.875 6.283 1.00 61.21 N ATOM 136 CA PRO A 13 -5.430 5.719 5.177 1.00 44.34 C ATOM 137 C PRO A 13 -3.986 5.331 4.837 1.00 41.21 C ATOM 138 O PRO A 13 -3.142 5.202 5.728 1.00 63.30 O ATOM 139 CB PRO A 13 -5.546 7.150 5.686 1.00 14.42 C ATOM 140 CG PRO A 13 -5.383 7.024 7.197 1.00 31.12 C ATOM 141 CD PRO A 13 -5.973 5.650 7.511 1.00 44.33 C ATOM 0 HA PRO A 13 -6.018 5.605 4.266 1.00 44.34 H new ATOM 0 HB2 PRO A 13 -4.776 7.790 5.254 1.00 14.42 H new ATOM 0 HB3 PRO A 13 -6.509 7.589 5.425 1.00 14.42 H new ATOM 0 HG2 PRO A 13 -4.336 7.088 7.494 1.00 31.12 H new ATOM 0 HG3 PRO A 13 -5.913 7.817 7.725 1.00 31.12 H new ATOM 0 HD2 PRO A 13 -5.426 5.167 8.321 1.00 44.33 H new ATOM 0 HD3 PRO A 13 -7.010 5.736 7.834 1.00 44.33 H new ATOM 149 N CYS A 14 -3.707 5.089 3.554 1.00 50.21 N ATOM 150 CA CYS A 14 -2.380 4.665 3.133 1.00 20.52 C ATOM 151 C CYS A 14 -1.319 5.708 3.513 1.00 41.32 C ATOM 152 O CYS A 14 -1.525 6.895 3.252 1.00 40.24 O ATOM 153 CB CYS A 14 -2.352 4.350 1.635 1.00 30.42 C ATOM 154 SG CYS A 14 -1.736 2.699 1.227 1.00 55.03 S ATOM 0 H CYS A 14 -4.383 5.180 2.795 1.00 50.21 H new ATOM 0 HA CYS A 14 -2.136 3.745 3.664 1.00 20.52 H new ATOM 0 HB2 CYS A 14 -3.360 4.457 1.235 1.00 30.42 H new ATOM 0 HB3 CYS A 14 -1.730 5.091 1.132 1.00 30.42 H new ATOM 0 HG CYS A 14 -1.756 2.535 -0.062 1.00 55.03 H new ATOM 159 N PRO A 15 -0.150 5.292 4.034 1.00 54.55 N ATOM 160 CA PRO A 15 0.906 6.215 4.445 1.00 35.12 C ATOM 161 C PRO A 15 1.595 6.964 3.291 1.00 51.30 C ATOM 162 O PRO A 15 2.096 8.067 3.507 1.00 23.22 O ATOM 163 CB PRO A 15 1.888 5.368 5.259 1.00 21.32 C ATOM 164 CG PRO A 15 1.687 3.953 4.710 1.00 23.24 C ATOM 165 CD PRO A 15 0.201 3.923 4.379 1.00 35.24 C ATOM 0 HA PRO A 15 0.478 7.030 5.028 1.00 35.12 H new ATOM 0 HB2 PRO A 15 2.915 5.707 5.126 1.00 21.32 H new ATOM 0 HB3 PRO A 15 1.671 5.418 6.326 1.00 21.32 H new ATOM 0 HG2 PRO A 15 2.301 3.771 3.828 1.00 23.24 H new ATOM 0 HG3 PRO A 15 1.952 3.193 5.445 1.00 23.24 H new ATOM 0 HD2 PRO A 15 -0.002 3.245 3.550 1.00 35.24 H new ATOM 0 HD3 PRO A 15 -0.383 3.571 5.229 1.00 35.24 H new ATOM 173 N GLY A 16 1.595 6.446 2.059 1.00 11.54 N ATOM 174 CA GLY A 16 2.219 7.093 0.898 1.00 44.30 C ATOM 175 C GLY A 16 3.283 6.171 0.318 1.00 31.12 C ATOM 176 O GLY A 16 2.921 5.161 -0.286 1.00 72.42 O ATOM 0 H GLY A 16 1.156 5.553 1.836 1.00 11.54 H new ATOM 0 HA2 GLY A 16 1.465 7.317 0.143 1.00 44.30 H new ATOM 0 HA3 GLY A 16 2.666 8.042 1.193 1.00 44.30 H new ATOM 180 N GLY A 17 4.564 6.494 0.481 1.00 34.34 N ATOM 181 CA GLY A 17 5.667 5.673 -0.008 1.00 64.31 C ATOM 182 C GLY A 17 6.083 4.769 1.146 1.00 63.35 C ATOM 183 O GLY A 17 5.964 3.545 1.065 1.00 62.22 O ATOM 0 H GLY A 17 4.867 7.341 0.961 1.00 34.34 H new ATOM 0 HA2 GLY A 17 5.358 5.083 -0.870 1.00 64.31 H new ATOM 0 HA3 GLY A 17 6.500 6.297 -0.331 1.00 64.31 H new ATOM 187 N THR A 18 6.508 5.406 2.233 1.00 23.33 N ATOM 188 CA THR A 18 6.945 4.824 3.491 1.00 64.51 C ATOM 189 C THR A 18 5.806 3.938 4.006 1.00 21.55 C ATOM 190 O THR A 18 4.641 4.311 3.880 1.00 70.14 O ATOM 191 CB THR A 18 7.266 6.020 4.412 1.00 11.23 C ATOM 192 OG1 THR A 18 8.170 6.864 3.719 1.00 34.21 O ATOM 193 CG2 THR A 18 7.867 5.665 5.765 1.00 62.04 C ATOM 0 H THR A 18 6.558 6.425 2.255 1.00 23.33 H new ATOM 0 HA THR A 18 7.830 4.192 3.420 1.00 64.51 H new ATOM 0 HB THR A 18 6.313 6.497 4.640 1.00 11.23 H new ATOM 0 HG1 THR A 18 8.392 7.636 4.280 1.00 34.21 H new ATOM 0 HG21 THR A 18 8.053 6.578 6.331 1.00 62.04 H new ATOM 0 HG22 THR A 18 7.173 5.031 6.317 1.00 62.04 H new ATOM 0 HG23 THR A 18 8.806 5.131 5.617 1.00 62.04 H new ATOM 201 N GLY A 19 6.111 2.741 4.514 1.00 13.34 N ATOM 202 CA GLY A 19 5.126 1.795 5.037 1.00 54.24 C ATOM 203 C GLY A 19 4.168 1.219 3.981 1.00 25.52 C ATOM 204 O GLY A 19 3.268 0.436 4.310 1.00 51.34 O ATOM 0 H GLY A 19 7.069 2.397 4.574 1.00 13.34 H new ATOM 0 HA2 GLY A 19 5.653 0.971 5.518 1.00 54.24 H new ATOM 0 HA3 GLY A 19 4.538 2.292 5.809 1.00 54.24 H new ATOM 208 N CYS A 20 4.294 1.589 2.703 1.00 50.54 N ATOM 209 CA CYS A 20 3.427 1.073 1.661 1.00 44.34 C ATOM 210 C CYS A 20 3.908 -0.329 1.268 1.00 63.00 C ATOM 211 O CYS A 20 5.039 -0.484 0.804 1.00 71.43 O ATOM 212 CB CYS A 20 3.373 2.044 0.500 1.00 62.23 C ATOM 213 SG CYS A 20 2.083 1.632 -0.687 1.00 33.40 S ATOM 0 H CYS A 20 4.997 2.250 2.372 1.00 50.54 H new ATOM 0 HA CYS A 20 2.402 0.976 2.018 1.00 44.34 H new ATOM 0 HB2 CYS A 20 3.203 3.051 0.881 1.00 62.23 H new ATOM 0 HB3 CYS A 20 4.338 2.053 -0.006 1.00 62.23 H new ATOM 0 HG CYS A 20 1.232 0.817 -0.138 1.00 33.40 H new ATOM 218 N ARG A 21 3.036 -1.343 1.371 1.00 52.31 N ATOM 219 CA ARG A 21 3.385 -2.735 1.075 1.00 61.22 C ATOM 220 C ARG A 21 3.737 -2.976 -0.378 1.00 75.22 C ATOM 221 O ARG A 21 4.659 -3.734 -0.673 1.00 1.13 O ATOM 222 CB ARG A 21 2.267 -3.702 1.520 1.00 3.53 C ATOM 223 CG ARG A 21 1.767 -3.387 2.937 1.00 14.12 C ATOM 224 CD ARG A 21 1.122 -4.579 3.643 1.00 32.34 C ATOM 225 NE ARG A 21 0.734 -4.194 5.008 1.00 54.11 N ATOM 226 CZ ARG A 21 -0.060 -4.887 5.827 1.00 63.33 C ATOM 227 NH1 ARG A 21 -0.542 -6.070 5.461 1.00 42.14 N ATOM 228 NH2 ARG A 21 -0.378 -4.386 7.015 1.00 5.00 N ATOM 0 H ARG A 21 2.067 -1.217 1.663 1.00 52.31 H new ATOM 0 HA ARG A 21 4.286 -2.938 1.654 1.00 61.22 H new ATOM 0 HB2 ARG A 21 1.434 -3.641 0.819 1.00 3.53 H new ATOM 0 HB3 ARG A 21 2.638 -4.726 1.485 1.00 3.53 H new ATOM 0 HG2 ARG A 21 2.605 -3.031 3.537 1.00 14.12 H new ATOM 0 HG3 ARG A 21 1.044 -2.573 2.884 1.00 14.12 H new ATOM 0 HD2 ARG A 21 0.247 -4.914 3.086 1.00 32.34 H new ATOM 0 HD3 ARG A 21 1.819 -5.416 3.675 1.00 32.34 H new ATOM 0 HE ARG A 21 1.107 -3.313 5.363 1.00 54.11 H new ATOM 0 HH11 ARG A 21 -0.306 -6.456 4.547 1.00 42.14 H new ATOM 0 HH12 ARG A 21 -1.148 -6.592 6.094 1.00 42.14 H new ATOM 0 HH21 ARG A 21 -0.016 -3.475 7.298 1.00 5.00 H new ATOM 0 HH22 ARG A 21 -0.984 -4.912 7.644 1.00 5.00 H new ATOM 242 N CYS A 22 3.048 -2.281 -1.288 1.00 3.22 N ATOM 243 CA CYS A 22 3.307 -2.462 -2.705 1.00 24.25 C ATOM 244 C CYS A 22 4.752 -2.159 -3.090 1.00 12.40 C ATOM 245 O CYS A 22 5.313 -2.827 -3.951 1.00 62.11 O ATOM 246 CB CYS A 22 2.441 -1.558 -3.578 1.00 33.13 C ATOM 247 SG CYS A 22 0.645 -1.767 -3.495 1.00 3.42 S ATOM 0 H CYS A 22 2.320 -1.601 -1.067 1.00 3.22 H new ATOM 0 HA CYS A 22 3.076 -3.513 -2.879 1.00 24.25 H new ATOM 0 HB2 CYS A 22 2.670 -0.524 -3.319 1.00 33.13 H new ATOM 0 HB3 CYS A 22 2.747 -1.702 -4.614 1.00 33.13 H new ATOM 0 HG CYS A 22 0.206 -1.306 -2.362 1.00 3.42 H new ATOM 252 N THR A 23 5.327 -1.136 -2.466 1.00 50.24 N ATOM 253 CA THR A 23 6.672 -0.649 -2.690 1.00 44.31 C ATOM 254 C THR A 23 7.606 -1.075 -1.558 1.00 24.12 C ATOM 255 O THR A 23 8.501 -0.308 -1.207 1.00 5.31 O ATOM 256 CB THR A 23 6.577 0.878 -2.900 1.00 12.30 C ATOM 257 OG1 THR A 23 5.674 1.484 -1.983 1.00 24.24 O ATOM 258 CG2 THR A 23 6.043 1.180 -4.297 1.00 65.14 C ATOM 0 H THR A 23 4.835 -0.599 -1.752 1.00 50.24 H new ATOM 0 HA THR A 23 7.118 -1.088 -3.583 1.00 44.31 H new ATOM 0 HB THR A 23 7.581 1.275 -2.753 1.00 12.30 H new ATOM 0 HG1 THR A 23 5.642 2.450 -2.145 1.00 24.24 H new ATOM 0 HG21 THR A 23 5.979 2.259 -4.437 1.00 65.14 H new ATOM 0 HG22 THR A 23 6.716 0.757 -5.043 1.00 65.14 H new ATOM 0 HG23 THR A 23 5.052 0.740 -4.411 1.00 65.14 H new