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 -52:sc= 0.573 USER MOD Set 1.2: A 8 CYS SG : rot -73:sc= 1.34 USER MOD Set 1.3: A 10 CYS SG : rot 150:sc= 0.919 USER MOD Set 1.4: A 14 CYS SG : rot 180:sc= -0.342 USER MOD Set 1.5: A 20 CYS SG : rot 32:sc= 0.441 USER MOD Set 1.6: A 22 CYS SG : rot 65:sc= 0.245 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 -3.820 3.661 -5.232 1.00 13.54 N ATOM 27 CA CYS A 4 -3.934 2.442 -4.458 1.00 33.14 C ATOM 28 C CYS A 4 -5.286 2.324 -3.793 1.00 64.51 C ATOM 29 O CYS A 4 -5.960 3.329 -3.590 1.00 72.04 O ATOM 30 CB CYS A 4 -2.857 2.518 -3.377 1.00 1.21 C ATOM 31 SG CYS A 4 -1.820 1.058 -3.186 1.00 73.23 S ATOM 0 HA CYS A 4 -3.816 1.577 -5.110 1.00 33.14 H new ATOM 0 HB2 CYS A 4 -2.213 3.370 -3.594 1.00 1.21 H new ATOM 0 HB3 CYS A 4 -3.343 2.721 -2.423 1.00 1.21 H new ATOM 0 HG CYS A 4 -2.572 0.006 -3.053 1.00 73.23 H new ATOM 36 N ASP A 5 -5.654 1.120 -3.375 1.00 35.44 N ATOM 37 CA ASP A 5 -6.902 0.840 -2.700 1.00 62.32 C ATOM 38 C ASP A 5 -6.518 -0.102 -1.562 1.00 43.24 C ATOM 39 O ASP A 5 -5.350 -0.498 -1.428 1.00 62.10 O ATOM 40 CB ASP A 5 -7.885 0.132 -3.650 1.00 3.21 C ATOM 41 CG ASP A 5 -7.972 0.709 -5.063 1.00 11.13 C ATOM 42 OD1 ASP A 5 -7.162 0.283 -5.920 1.00 11.21 O ATOM 43 OD2 ASP A 5 -8.795 1.601 -5.335 1.00 11.20 O ATOM 0 H ASP A 5 -5.072 0.292 -3.503 1.00 35.44 H new ATOM 0 HA ASP A 5 -7.392 1.749 -2.352 1.00 62.32 H new ATOM 0 HB2 ASP A 5 -7.599 -0.917 -3.723 1.00 3.21 H new ATOM 0 HB3 ASP A 5 -8.879 0.162 -3.203 1.00 3.21 H new ATOM 48 N ASP A 6 -7.478 -0.468 -0.734 1.00 3.50 N ATOM 49 CA ASP A 6 -7.312 -1.406 0.377 1.00 52.41 C ATOM 50 C ASP A 6 -7.629 -2.828 -0.109 1.00 3.31 C ATOM 51 O ASP A 6 -7.396 -3.811 0.589 1.00 3.41 O ATOM 52 CB ASP A 6 -8.301 -1.074 1.499 1.00 14.13 C ATOM 53 CG ASP A 6 -9.737 -1.282 1.030 1.00 51.11 C ATOM 54 OD1 ASP A 6 -10.129 -0.546 0.098 1.00 3.32 O ATOM 55 OD2 ASP A 6 -10.413 -2.209 1.533 1.00 41.21 O ATOM 0 H ASP A 6 -8.431 -0.112 -0.813 1.00 3.50 H new ATOM 0 HA ASP A 6 -6.287 -1.334 0.741 1.00 52.41 H new ATOM 0 HB2 ASP A 6 -8.101 -1.705 2.365 1.00 14.13 H new ATOM 0 HB3 ASP A 6 -8.163 -0.041 1.818 1.00 14.13 H new ATOM 60 N LYS A 7 -8.211 -2.935 -1.304 1.00 25.14 N ATOM 61 CA LYS A 7 -8.628 -4.173 -1.965 1.00 63.24 C ATOM 62 C LYS A 7 -7.438 -4.845 -2.625 1.00 40.02 C ATOM 63 O LYS A 7 -7.454 -6.050 -2.863 1.00 51.13 O ATOM 64 CB LYS A 7 -9.848 -3.965 -2.897 1.00 60.43 C ATOM 65 CG LYS A 7 -9.711 -2.850 -3.944 1.00 63.02 C ATOM 66 CD LYS A 7 -10.932 -2.631 -4.858 1.00 30.22 C ATOM 67 CE LYS A 7 -12.087 -1.922 -4.125 1.00 1.13 C ATOM 68 NZ LYS A 7 -13.079 -1.299 -5.034 1.00 61.51 N ATOM 0 H LYS A 7 -8.416 -2.112 -1.870 1.00 25.14 H new ATOM 0 HA LYS A 7 -8.992 -4.868 -1.208 1.00 63.24 H new ATOM 0 HB2 LYS A 7 -10.047 -4.902 -3.417 1.00 60.43 H new ATOM 0 HB3 LYS A 7 -10.720 -3.751 -2.279 1.00 60.43 H new ATOM 0 HG2 LYS A 7 -9.498 -1.915 -3.425 1.00 63.02 H new ATOM 0 HG3 LYS A 7 -8.847 -3.071 -4.571 1.00 63.02 H new ATOM 0 HD2 LYS A 7 -10.635 -2.038 -5.723 1.00 30.22 H new ATOM 0 HD3 LYS A 7 -11.279 -3.593 -5.235 1.00 30.22 H new ATOM 0 HE2 LYS A 7 -12.596 -2.643 -3.486 1.00 1.13 H new ATOM 0 HE3 LYS A 7 -11.673 -1.153 -3.472 1.00 1.13 H new ATOM 0 HZ1 LYS A 7 -13.825 -0.842 -4.472 1.00 61.51 H new ATOM 0 HZ2 LYS A 7 -12.607 -0.587 -5.628 1.00 61.51 H new ATOM 0 HZ3 LYS A 7 -13.501 -2.031 -5.641 1.00 61.51 H new ATOM 82 N CYS A 8 -6.374 -4.076 -2.866 1.00 72.53 N ATOM 83 CA CYS A 8 -5.161 -4.608 -3.451 1.00 65.44 C ATOM 84 C CYS A 8 -4.334 -5.369 -2.405 1.00 30.22 C ATOM 85 O CYS A 8 -3.282 -5.901 -2.749 1.00 54.54 O ATOM 86 CB CYS A 8 -4.309 -3.473 -4.004 1.00 42.10 C ATOM 87 SG CYS A 8 -3.534 -2.425 -2.749 1.00 54.13 S ATOM 0 H CYS A 8 -6.337 -3.078 -2.660 1.00 72.53 H new ATOM 0 HA CYS A 8 -5.449 -5.291 -4.250 1.00 65.44 H new ATOM 0 HB2 CYS A 8 -3.528 -3.898 -4.635 1.00 42.10 H new ATOM 0 HB3 CYS A 8 -4.932 -2.849 -4.644 1.00 42.10 H new ATOM 0 HG CYS A 8 -4.436 -1.668 -2.198 1.00 54.13 H new ATOM 92 N GLY A 9 -4.739 -5.349 -1.130 1.00 14.50 N ATOM 93 CA GLY A 9 -4.014 -5.992 -0.049 1.00 71.14 C ATOM 94 C GLY A 9 -3.137 -4.977 0.691 1.00 42.40 C ATOM 95 O GLY A 9 -2.051 -5.339 1.141 1.00 3.21 O ATOM 0 H GLY A 9 -5.591 -4.878 -0.825 1.00 14.50 H new ATOM 0 HA2 GLY A 9 -4.718 -6.448 0.647 1.00 71.14 H new ATOM 0 HA3 GLY A 9 -3.393 -6.795 -0.447 1.00 71.14 H new ATOM 99 N CYS A 10 -3.464 -3.669 0.664 1.00 62.11 N ATOM 100 CA CYS A 10 -2.671 -2.682 1.393 1.00 2.23 C ATOM 101 C CYS A 10 -3.535 -2.174 2.532 1.00 10.12 C ATOM 102 O CYS A 10 -4.672 -1.785 2.275 1.00 30.21 O ATOM 103 CB CYS A 10 -2.353 -1.409 0.592 1.00 51.11 C ATOM 104 SG CYS A 10 -0.853 -1.245 -0.424 1.00 34.41 S ATOM 0 H CYS A 10 -4.259 -3.285 0.153 1.00 62.11 H new ATOM 0 HA CYS A 10 -1.743 -3.182 1.669 1.00 2.23 H new ATOM 0 HB2 CYS A 10 -3.200 -1.238 -0.072 1.00 51.11 H new ATOM 0 HB3 CYS A 10 -2.338 -0.586 1.307 1.00 51.11 H new ATOM 0 HG CYS A 10 -1.092 -0.453 -1.427 1.00 34.41 H new ATOM 109 N ALA A 11 -2.967 -2.085 3.731 1.00 30.01 N ATOM 110 CA ALA A 11 -3.674 -1.550 4.869 1.00 72.24 C ATOM 111 C ALA A 11 -3.916 -0.072 4.538 1.00 72.02 C ATOM 112 O ALA A 11 -3.209 0.527 3.706 1.00 0.54 O ATOM 113 CB ALA A 11 -2.824 -1.727 6.132 1.00 31.32 C ATOM 0 H ALA A 11 -2.012 -2.381 3.931 1.00 30.01 H new ATOM 0 HA ALA A 11 -4.619 -2.058 5.061 1.00 72.24 H new ATOM 0 HB1 ALA A 11 -3.360 -1.322 6.991 1.00 31.32 H new ATOM 0 HB2 ALA A 11 -2.628 -2.787 6.293 1.00 31.32 H new ATOM 0 HB3 ALA A 11 -1.879 -1.198 6.012 1.00 31.32 H new ATOM 119 N VAL A 12 -4.925 0.503 5.173 1.00 0.10 N ATOM 120 CA VAL A 12 -5.315 1.892 4.971 1.00 51.55 C ATOM 121 C VAL A 12 -5.502 2.630 6.305 1.00 4.31 C ATOM 122 O VAL A 12 -5.741 1.954 7.312 1.00 2.34 O ATOM 123 CB VAL A 12 -6.564 1.970 4.063 1.00 35.11 C ATOM 124 CG1 VAL A 12 -6.164 1.706 2.601 1.00 70.13 C ATOM 125 CG2 VAL A 12 -7.704 1.026 4.484 1.00 72.12 C ATOM 0 H VAL A 12 -5.505 0.012 5.853 1.00 0.10 H new ATOM 0 HA VAL A 12 -4.505 2.409 4.457 1.00 51.55 H new ATOM 0 HB VAL A 12 -6.959 2.980 4.171 1.00 35.11 H new ATOM 0 HG11 VAL A 12 -7.048 1.762 1.966 1.00 70.13 H new ATOM 0 HG12 VAL A 12 -5.439 2.455 2.281 1.00 70.13 H new ATOM 0 HG13 VAL A 12 -5.721 0.714 2.519 1.00 70.13 H new ATOM 0 HG21 VAL A 12 -8.543 1.140 3.798 1.00 72.12 H new ATOM 0 HG22 VAL A 12 -7.351 -0.005 4.457 1.00 72.12 H new ATOM 0 HG23 VAL A 12 -8.026 1.273 5.496 1.00 72.12 H new ATOM 135 N PRO A 13 -5.332 3.971 6.360 1.00 33.41 N ATOM 136 CA PRO A 13 -4.962 4.863 5.254 1.00 2.13 C ATOM 137 C PRO A 13 -3.527 4.523 4.848 1.00 44.11 C ATOM 138 O PRO A 13 -2.662 4.359 5.714 1.00 25.03 O ATOM 139 CB PRO A 13 -5.095 6.282 5.808 1.00 44.53 C ATOM 140 CG PRO A 13 -4.856 6.111 7.309 1.00 62.13 C ATOM 141 CD PRO A 13 -5.440 4.728 7.596 1.00 0.31 C ATOM 0 HA PRO A 13 -5.587 4.761 4.367 1.00 2.13 H new ATOM 0 HB2 PRO A 13 -4.365 6.956 5.361 1.00 44.53 H new ATOM 0 HB3 PRO A 13 -6.081 6.700 5.605 1.00 44.53 H new ATOM 0 HG2 PRO A 13 -3.796 6.160 7.557 1.00 62.13 H new ATOM 0 HG3 PRO A 13 -5.355 6.888 7.888 1.00 62.13 H new ATOM 0 HD2 PRO A 13 -4.895 4.236 8.401 1.00 0.31 H new ATOM 0 HD3 PRO A 13 -6.480 4.804 7.915 1.00 0.31 H new ATOM 149 N CYS A 14 -3.261 4.328 3.547 1.00 3.42 N ATOM 150 CA CYS A 14 -1.920 3.962 3.120 1.00 71.44 C ATOM 151 C CYS A 14 -0.915 5.055 3.508 1.00 63.45 C ATOM 152 O CYS A 14 -1.226 6.234 3.353 1.00 11.11 O ATOM 153 CB CYS A 14 -1.878 3.704 1.603 1.00 23.51 C ATOM 154 SG CYS A 14 -1.074 2.154 1.102 1.00 24.31 S ATOM 0 H CYS A 14 -3.945 4.417 2.795 1.00 3.42 H new ATOM 0 HA CYS A 14 -1.642 3.039 3.629 1.00 71.44 H new ATOM 0 HB2 CYS A 14 -2.899 3.704 1.223 1.00 23.51 H new ATOM 0 HB3 CYS A 14 -1.360 4.535 1.124 1.00 23.51 H new ATOM 0 HG CYS A 14 -1.103 2.049 -0.193 1.00 24.31 H new ATOM 159 N PRO A 15 0.318 4.696 3.908 1.00 53.23 N ATOM 160 CA PRO A 15 1.350 5.662 4.277 1.00 61.22 C ATOM 161 C PRO A 15 1.922 6.390 3.057 1.00 3.31 C ATOM 162 O PRO A 15 2.808 7.231 3.208 1.00 53.32 O ATOM 163 CB PRO A 15 2.430 4.850 4.995 1.00 71.31 C ATOM 164 CG PRO A 15 2.300 3.477 4.352 1.00 33.15 C ATOM 165 CD PRO A 15 0.799 3.345 4.129 1.00 12.31 C ATOM 0 HA PRO A 15 0.941 6.447 4.913 1.00 61.22 H new ATOM 0 HB2 PRO A 15 3.423 5.275 4.845 1.00 71.31 H new ATOM 0 HB3 PRO A 15 2.259 4.811 6.071 1.00 71.31 H new ATOM 0 HG2 PRO A 15 2.854 3.416 3.415 1.00 33.15 H new ATOM 0 HG3 PRO A 15 2.683 2.689 5.001 1.00 33.15 H new ATOM 0 HD2 PRO A 15 0.585 2.707 3.271 1.00 12.31 H new ATOM 0 HD3 PRO A 15 0.313 2.892 4.993 1.00 12.31 H new ATOM 173 N GLY A 16 1.465 6.059 1.847 1.00 13.20 N ATOM 174 CA GLY A 16 1.916 6.665 0.614 1.00 63.04 C ATOM 175 C GLY A 16 3.167 5.928 0.193 1.00 44.44 C ATOM 176 O GLY A 16 3.079 5.028 -0.645 1.00 44.22 O ATOM 0 H GLY A 16 0.753 5.343 1.705 1.00 13.20 H new ATOM 0 HA2 GLY A 16 1.148 6.592 -0.156 1.00 63.04 H new ATOM 0 HA3 GLY A 16 2.123 7.725 0.758 1.00 63.04 H new ATOM 180 N GLY A 17 4.285 6.234 0.843 1.00 51.12 N ATOM 181 CA GLY A 17 5.580 5.640 0.585 1.00 42.54 C ATOM 182 C GLY A 17 6.397 5.320 1.834 1.00 11.44 C ATOM 183 O GLY A 17 7.340 4.549 1.688 1.00 73.34 O ATOM 0 H GLY A 17 4.309 6.928 1.590 1.00 51.12 H new ATOM 0 HA2 GLY A 17 5.436 4.721 0.017 1.00 42.54 H new ATOM 0 HA3 GLY A 17 6.156 6.318 -0.045 1.00 42.54 H new ATOM 187 N THR A 18 6.043 5.797 3.042 1.00 51.14 N ATOM 188 CA THR A 18 6.840 5.476 4.234 1.00 25.22 C ATOM 189 C THR A 18 6.869 3.953 4.453 1.00 35.54 C ATOM 190 O THR A 18 7.934 3.401 4.732 1.00 64.43 O ATOM 191 CB THR A 18 6.325 6.201 5.504 1.00 64.45 C ATOM 192 OG1 THR A 18 6.017 7.562 5.244 1.00 2.31 O ATOM 193 CG2 THR A 18 7.355 6.174 6.635 1.00 11.35 C ATOM 0 H THR A 18 5.232 6.391 3.214 1.00 51.14 H new ATOM 0 HA THR A 18 7.853 5.836 4.056 1.00 25.22 H new ATOM 0 HB THR A 18 5.427 5.661 5.804 1.00 64.45 H new ATOM 0 HG1 THR A 18 5.694 7.987 6.066 1.00 2.31 H new ATOM 0 HG21 THR A 18 6.953 6.693 7.505 1.00 11.35 H new ATOM 0 HG22 THR A 18 7.578 5.140 6.900 1.00 11.35 H new ATOM 0 HG23 THR A 18 8.269 6.670 6.307 1.00 11.35 H new ATOM 201 N GLY A 19 5.738 3.261 4.244 1.00 32.53 N ATOM 202 CA GLY A 19 5.632 1.816 4.435 1.00 13.21 C ATOM 203 C GLY A 19 4.622 1.131 3.517 1.00 3.13 C ATOM 204 O GLY A 19 3.967 0.168 3.925 1.00 61.13 O ATOM 0 H GLY A 19 4.869 3.696 3.936 1.00 32.53 H new ATOM 0 HA2 GLY A 19 6.613 1.368 4.275 1.00 13.21 H new ATOM 0 HA3 GLY A 19 5.356 1.618 5.471 1.00 13.21 H new ATOM 208 N CYS A 20 4.378 1.643 2.304 1.00 44.43 N ATOM 209 CA CYS A 20 3.438 0.993 1.398 1.00 63.10 C ATOM 210 C CYS A 20 3.919 -0.440 1.129 1.00 62.12 C ATOM 211 O CYS A 20 5.052 -0.663 0.724 1.00 22.31 O ATOM 212 CB CYS A 20 3.274 1.762 0.093 1.00 53.32 C ATOM 213 SG CYS A 20 2.130 0.930 -1.066 1.00 74.04 S ATOM 0 H CYS A 20 4.812 2.490 1.937 1.00 44.43 H new ATOM 0 HA CYS A 20 2.457 0.973 1.872 1.00 63.10 H new ATOM 0 HB2 CYS A 20 2.903 2.764 0.309 1.00 53.32 H new ATOM 0 HB3 CYS A 20 4.248 1.878 -0.382 1.00 53.32 H new ATOM 0 HG CYS A 20 1.220 0.290 -0.393 1.00 74.04 H new ATOM 218 N ARG A 21 3.033 -1.424 1.294 1.00 63.20 N ATOM 219 CA ARG A 21 3.349 -2.833 1.104 1.00 74.41 C ATOM 220 C ARG A 21 3.675 -3.201 -0.340 1.00 54.13 C ATOM 221 O ARG A 21 4.163 -4.301 -0.578 1.00 55.32 O ATOM 222 CB ARG A 21 2.186 -3.690 1.630 1.00 50.54 C ATOM 223 CG ARG A 21 1.753 -3.431 3.086 1.00 1.50 C ATOM 224 CD ARG A 21 2.804 -3.828 4.134 1.00 33.41 C ATOM 225 NE ARG A 21 3.915 -2.864 4.298 1.00 72.13 N ATOM 226 CZ ARG A 21 4.868 -2.947 5.241 1.00 53.55 C ATOM 227 NH1 ARG A 21 4.821 -3.896 6.169 1.00 35.13 N ATOM 228 NH2 ARG A 21 5.874 -2.081 5.238 1.00 73.10 N ATOM 0 H ARG A 21 2.064 -1.258 1.567 1.00 63.20 H new ATOM 0 HA ARG A 21 4.258 -3.035 1.671 1.00 74.41 H new ATOM 0 HB2 ARG A 21 1.323 -3.531 0.983 1.00 50.54 H new ATOM 0 HB3 ARG A 21 2.465 -4.740 1.537 1.00 50.54 H new ATOM 0 HG2 ARG A 21 1.522 -2.372 3.202 1.00 1.50 H new ATOM 0 HG3 ARG A 21 0.833 -3.981 3.283 1.00 1.50 H new ATOM 0 HD2 ARG A 21 2.307 -3.955 5.096 1.00 33.41 H new ATOM 0 HD3 ARG A 21 3.221 -4.797 3.860 1.00 33.41 H new ATOM 0 HE ARG A 21 3.960 -2.080 3.648 1.00 72.13 H new ATOM 0 HH11 ARG A 21 4.056 -4.571 6.170 1.00 35.13 H new ATOM 0 HH12 ARG A 21 5.550 -3.950 6.881 1.00 35.13 H new ATOM 0 HH21 ARG A 21 5.921 -1.356 4.522 1.00 73.10 H new ATOM 0 HH22 ARG A 21 6.600 -2.140 5.952 1.00 73.10 H new ATOM 242 N CYS A 22 3.329 -2.342 -1.308 1.00 32.03 N ATOM 243 CA CYS A 22 3.627 -2.641 -2.695 1.00 13.34 C ATOM 244 C CYS A 22 5.032 -2.126 -3.005 1.00 0.13 C ATOM 245 O CYS A 22 5.976 -2.905 -3.025 1.00 64.13 O ATOM 246 CB CYS A 22 2.625 -2.077 -3.704 1.00 42.14 C ATOM 247 SG CYS A 22 0.856 -2.526 -3.616 1.00 71.34 S ATOM 0 H CYS A 22 2.852 -1.454 -1.151 1.00 32.03 H new ATOM 0 HA CYS A 22 3.557 -3.723 -2.807 1.00 13.34 H new ATOM 0 HB2 CYS A 22 2.683 -0.990 -3.640 1.00 42.14 H new ATOM 0 HB3 CYS A 22 2.978 -2.357 -4.697 1.00 42.14 H new ATOM 0 HG CYS A 22 0.345 -2.064 -2.513 1.00 71.34 H new ATOM 252 N THR A 23 5.143 -0.812 -3.240 1.00 43.53 N ATOM 253 CA THR A 23 6.367 -0.091 -3.547 1.00 14.30 C ATOM 254 C THR A 23 7.252 -0.178 -2.304 1.00 51.04 C ATOM 255 O THR A 23 7.021 0.509 -1.306 1.00 61.14 O ATOM 256 CB THR A 23 6.009 1.332 -4.041 1.00 64.14 C ATOM 257 OG1 THR A 23 7.165 2.080 -4.321 1.00 45.42 O ATOM 258 CG2 THR A 23 5.104 2.175 -3.133 1.00 1.12 C ATOM 0 H THR A 23 4.330 -0.197 -3.218 1.00 43.53 H new ATOM 0 HA THR A 23 6.943 -0.517 -4.369 1.00 14.30 H new ATOM 0 HB THR A 23 5.424 1.127 -4.938 1.00 64.14 H new ATOM 0 HG1 THR A 23 6.909 2.973 -4.632 1.00 45.42 H new ATOM 0 HG21 THR A 23 4.931 3.147 -3.594 1.00 1.12 H new ATOM 0 HG22 THR A 23 4.151 1.664 -2.994 1.00 1.12 H new ATOM 0 HG23 THR A 23 5.586 2.313 -2.165 1.00 1.12 H new