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 -162:sc= 0.722 USER MOD Set 1.2: A 8 CYS SG : rot -26:sc= 0.314 USER MOD Set 1.3: A 10 CYS SG : rot 44:sc= 0.944 USER MOD Set 1.4: A 14 CYS SG : rot -86:sc= 1.24 USER MOD Set 1.5: A 20 CYS SG : rot 174:sc= -0.104 USER MOD Set 1.6: A 22 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0195 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0442 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 6.447 0.837 -2.706 1.00 40.40 N ATOM 27 CA CYS A 4 5.406 1.826 -2.467 1.00 62.44 C ATOM 28 C CYS A 4 5.993 3.076 -1.819 1.00 15.45 C ATOM 29 O CYS A 4 7.197 3.132 -1.583 1.00 72.02 O ATOM 30 CB CYS A 4 4.384 1.185 -1.533 1.00 41.44 C ATOM 31 SG CYS A 4 2.757 1.973 -1.636 1.00 2.14 S ATOM 0 HA CYS A 4 4.943 2.128 -3.407 1.00 62.44 H new ATOM 0 HB2 CYS A 4 4.287 0.127 -1.777 1.00 41.44 H new ATOM 0 HB3 CYS A 4 4.748 1.244 -0.507 1.00 41.44 H new ATOM 0 HG CYS A 4 2.055 1.657 -0.588 1.00 2.14 H new ATOM 36 N ASP A 5 5.136 4.038 -1.484 1.00 0.24 N ATOM 37 CA ASP A 5 5.480 5.295 -0.840 1.00 53.12 C ATOM 38 C ASP A 5 4.569 5.459 0.360 1.00 31.32 C ATOM 39 O ASP A 5 3.471 4.884 0.394 1.00 60.20 O ATOM 40 CB ASP A 5 5.178 6.504 -1.725 1.00 24.41 C ATOM 41 CG ASP A 5 5.698 6.333 -3.137 1.00 51.41 C ATOM 42 OD1 ASP A 5 6.930 6.331 -3.316 1.00 64.24 O ATOM 43 OD2 ASP A 5 4.869 6.166 -4.062 1.00 52.35 O ATOM 0 H ASP A 5 4.136 3.954 -1.665 1.00 0.24 H new ATOM 0 HA ASP A 5 6.543 5.260 -0.604 1.00 53.12 H new ATOM 0 HB2 ASP A 5 4.101 6.668 -1.755 1.00 24.41 H new ATOM 0 HB3 ASP A 5 5.624 7.395 -1.282 1.00 24.41 H new ATOM 48 N ASP A 6 4.991 6.281 1.321 1.00 11.42 N ATOM 49 CA ASP A 6 4.155 6.535 2.498 1.00 55.21 C ATOM 50 C ASP A 6 2.982 7.411 2.048 1.00 33.13 C ATOM 51 O ASP A 6 1.931 7.416 2.675 1.00 12.23 O ATOM 52 CB ASP A 6 4.902 7.192 3.661 1.00 50.31 C ATOM 53 CG ASP A 6 3.917 7.406 4.817 1.00 62.24 C ATOM 54 OD1 ASP A 6 3.543 6.411 5.490 1.00 72.11 O ATOM 55 OD2 ASP A 6 3.408 8.540 4.985 1.00 31.13 O ATOM 0 H ASP A 6 5.885 6.773 1.312 1.00 11.42 H new ATOM 0 HA ASP A 6 3.816 5.575 2.888 1.00 55.21 H new ATOM 0 HB2 ASP A 6 5.731 6.562 3.982 1.00 50.31 H new ATOM 0 HB3 ASP A 6 5.329 8.144 3.347 1.00 50.31 H new ATOM 60 N LYS A 7 3.131 8.106 0.909 1.00 32.42 N ATOM 61 CA LYS A 7 2.147 8.977 0.264 1.00 13.21 C ATOM 62 C LYS A 7 0.859 8.214 -0.051 1.00 53.42 C ATOM 63 O LYS A 7 -0.195 8.807 -0.273 1.00 32.54 O ATOM 64 CB LYS A 7 2.755 9.531 -1.032 1.00 4.11 C ATOM 65 CG LYS A 7 4.035 10.342 -0.808 1.00 41.50 C ATOM 66 CD LYS A 7 4.503 10.941 -2.133 1.00 44.31 C ATOM 67 CE LYS A 7 5.601 11.968 -1.851 1.00 70.34 C ATOM 68 NZ LYS A 7 6.004 12.679 -3.074 1.00 33.11 N ATOM 0 H LYS A 7 4.003 8.069 0.382 1.00 32.42 H new ATOM 0 HA LYS A 7 1.895 9.792 0.942 1.00 13.21 H new ATOM 0 HB2 LYS A 7 2.973 8.702 -1.705 1.00 4.11 H new ATOM 0 HB3 LYS A 7 2.018 10.161 -1.530 1.00 4.11 H new ATOM 0 HG2 LYS A 7 3.852 11.136 -0.083 1.00 41.50 H new ATOM 0 HG3 LYS A 7 4.814 9.703 -0.391 1.00 41.50 H new ATOM 0 HD2 LYS A 7 4.880 10.157 -2.789 1.00 44.31 H new ATOM 0 HD3 LYS A 7 3.668 11.414 -2.649 1.00 44.31 H new ATOM 0 HE2 LYS A 7 5.247 12.686 -1.112 1.00 70.34 H new ATOM 0 HE3 LYS A 7 6.467 11.466 -1.419 1.00 70.34 H new ATOM 0 HZ1 LYS A 7 6.750 13.367 -2.846 1.00 33.11 H new ATOM 0 HZ2 LYS A 7 6.365 11.996 -3.770 1.00 33.11 H new ATOM 0 HZ3 LYS A 7 5.183 13.178 -3.472 1.00 33.11 H new ATOM 82 N CYS A 8 0.950 6.888 -0.134 1.00 14.03 N ATOM 83 CA CYS A 8 -0.176 6.009 -0.389 1.00 43.03 C ATOM 84 C CYS A 8 -1.010 5.817 0.892 1.00 75.53 C ATOM 85 O CYS A 8 -2.131 5.307 0.837 1.00 61.11 O ATOM 86 CB CYS A 8 0.393 4.669 -0.848 1.00 3.41 C ATOM 87 SG CYS A 8 -0.822 3.354 -1.046 1.00 51.03 S ATOM 0 H CYS A 8 1.832 6.389 -0.022 1.00 14.03 H new ATOM 0 HA CYS A 8 -0.830 6.436 -1.149 1.00 43.03 H new ATOM 0 HB2 CYS A 8 0.906 4.816 -1.799 1.00 3.41 H new ATOM 0 HB3 CYS A 8 1.144 4.344 -0.128 1.00 3.41 H new ATOM 0 HG CYS A 8 -1.840 3.584 -0.271 1.00 51.03 H new ATOM 92 N GLY A 9 -0.466 6.150 2.063 1.00 12.24 N ATOM 93 CA GLY A 9 -1.170 5.992 3.329 1.00 1.33 C ATOM 94 C GLY A 9 -0.957 4.583 3.882 1.00 21.43 C ATOM 95 O GLY A 9 -1.787 4.061 4.627 1.00 10.02 O ATOM 0 H GLY A 9 0.474 6.536 2.157 1.00 12.24 H new ATOM 0 HA2 GLY A 9 -0.812 6.730 4.047 1.00 1.33 H new ATOM 0 HA3 GLY A 9 -2.235 6.177 3.186 1.00 1.33 H new ATOM 99 N CYS A 10 0.085 3.892 3.409 1.00 51.41 N ATOM 100 CA CYS A 10 0.460 2.555 3.827 1.00 41.34 C ATOM 101 C CYS A 10 1.973 2.512 3.890 1.00 70.23 C ATOM 102 O CYS A 10 2.622 3.265 3.163 1.00 50.53 O ATOM 103 CB CYS A 10 -0.085 1.493 2.867 1.00 62.54 C ATOM 104 SG CYS A 10 0.934 0.944 1.443 1.00 11.32 S ATOM 0 H CYS A 10 0.709 4.272 2.697 1.00 51.41 H new ATOM 0 HA CYS A 10 0.030 2.331 4.803 1.00 41.34 H new ATOM 0 HB2 CYS A 10 -0.320 0.609 3.459 1.00 62.54 H new ATOM 0 HB3 CYS A 10 -1.027 1.868 2.467 1.00 62.54 H new ATOM 0 HG CYS A 10 2.162 0.766 1.831 1.00 11.32 H new ATOM 109 N ALA A 11 2.516 1.567 4.653 1.00 22.41 N ATOM 110 CA ALA A 11 3.956 1.448 4.777 1.00 51.21 C ATOM 111 C ALA A 11 4.603 1.186 3.416 1.00 33.43 C ATOM 112 O ALA A 11 4.037 0.517 2.537 1.00 30.13 O ATOM 113 CB ALA A 11 4.334 0.337 5.760 1.00 22.31 C ATOM 0 H ALA A 11 1.982 0.881 5.188 1.00 22.41 H new ATOM 0 HA ALA A 11 4.331 2.395 5.164 1.00 51.21 H new ATOM 0 HB1 ALA A 11 5.419 0.270 5.833 1.00 22.31 H new ATOM 0 HB2 ALA A 11 3.917 0.562 6.742 1.00 22.31 H new ATOM 0 HB3 ALA A 11 3.935 -0.613 5.406 1.00 22.31 H new ATOM 119 N VAL A 12 5.809 1.718 3.294 1.00 35.24 N ATOM 120 CA VAL A 12 6.683 1.630 2.147 1.00 61.34 C ATOM 121 C VAL A 12 7.099 0.163 1.961 1.00 54.32 C ATOM 122 O VAL A 12 6.811 -0.366 0.880 1.00 1.23 O ATOM 123 CB VAL A 12 7.829 2.638 2.339 1.00 0.14 C ATOM 124 CG1 VAL A 12 8.971 2.407 1.349 1.00 62.15 C ATOM 125 CG2 VAL A 12 7.250 4.057 2.206 1.00 52.42 C ATOM 0 H VAL A 12 6.227 2.260 4.050 1.00 35.24 H new ATOM 0 HA VAL A 12 6.201 1.910 1.211 1.00 61.34 H new ATOM 0 HB VAL A 12 8.261 2.504 3.331 1.00 0.14 H new ATOM 0 HG11 VAL A 12 9.757 3.142 1.522 1.00 62.15 H new ATOM 0 HG12 VAL A 12 9.375 1.404 1.487 1.00 62.15 H new ATOM 0 HG13 VAL A 12 8.596 2.510 0.331 1.00 62.15 H new ATOM 0 HG21 VAL A 12 8.047 4.789 2.339 1.00 52.42 H new ATOM 0 HG22 VAL A 12 6.807 4.178 1.217 1.00 52.42 H new ATOM 0 HG23 VAL A 12 6.485 4.211 2.967 1.00 52.42 H new ATOM 135 N PRO A 13 7.691 -0.538 2.958 1.00 75.32 N ATOM 136 CA PRO A 13 8.081 -1.942 2.831 1.00 13.31 C ATOM 137 C PRO A 13 6.852 -2.844 3.009 1.00 75.32 C ATOM 138 O PRO A 13 6.746 -3.653 3.933 1.00 4.13 O ATOM 139 CB PRO A 13 9.137 -2.158 3.913 1.00 11.33 C ATOM 140 CG PRO A 13 8.631 -1.267 5.040 1.00 65.21 C ATOM 141 CD PRO A 13 8.102 -0.056 4.276 1.00 34.30 C ATOM 0 HA PRO A 13 8.486 -2.190 1.850 1.00 13.31 H new ATOM 0 HB2 PRO A 13 9.200 -3.203 4.217 1.00 11.33 H new ATOM 0 HB3 PRO A 13 10.131 -1.863 3.576 1.00 11.33 H new ATOM 0 HG2 PRO A 13 7.850 -1.753 5.625 1.00 65.21 H new ATOM 0 HG3 PRO A 13 9.427 -0.996 5.734 1.00 65.21 H new ATOM 0 HD2 PRO A 13 7.261 0.397 4.802 1.00 34.30 H new ATOM 0 HD3 PRO A 13 8.871 0.711 4.185 1.00 34.30 H new ATOM 149 N CYS A 14 5.874 -2.643 2.137 1.00 24.21 N ATOM 150 CA CYS A 14 4.616 -3.348 2.091 1.00 45.13 C ATOM 151 C CYS A 14 4.880 -4.831 1.786 1.00 11.35 C ATOM 152 O CYS A 14 5.394 -5.125 0.706 1.00 40.43 O ATOM 153 CB CYS A 14 3.776 -2.658 1.019 1.00 12.12 C ATOM 154 SG CYS A 14 2.043 -3.127 0.983 1.00 25.31 S ATOM 0 H CYS A 14 5.950 -1.940 1.402 1.00 24.21 H new ATOM 0 HA CYS A 14 4.078 -3.321 3.038 1.00 45.13 H new ATOM 0 HB2 CYS A 14 3.841 -1.580 1.168 1.00 12.12 H new ATOM 0 HB3 CYS A 14 4.214 -2.872 0.044 1.00 12.12 H new ATOM 0 HG CYS A 14 1.898 -4.198 0.260 1.00 25.31 H new ATOM 159 N PRO A 15 4.527 -5.773 2.680 1.00 4.33 N ATOM 160 CA PRO A 15 4.769 -7.191 2.451 1.00 70.14 C ATOM 161 C PRO A 15 3.824 -7.790 1.408 1.00 11.51 C ATOM 162 O PRO A 15 4.081 -8.894 0.944 1.00 32.31 O ATOM 163 CB PRO A 15 4.583 -7.862 3.816 1.00 52.01 C ATOM 164 CG PRO A 15 3.546 -6.972 4.496 1.00 23.43 C ATOM 165 CD PRO A 15 3.908 -5.578 3.983 1.00 41.11 C ATOM 0 HA PRO A 15 5.769 -7.350 2.047 1.00 70.14 H new ATOM 0 HB2 PRO A 15 4.231 -8.889 3.717 1.00 52.01 H new ATOM 0 HB3 PRO A 15 5.516 -7.898 4.379 1.00 52.01 H new ATOM 0 HG2 PRO A 15 2.529 -7.253 4.221 1.00 23.43 H new ATOM 0 HG3 PRO A 15 3.611 -7.033 5.582 1.00 23.43 H new ATOM 0 HD2 PRO A 15 3.021 -4.950 3.902 1.00 41.11 H new ATOM 0 HD3 PRO A 15 4.592 -5.077 4.668 1.00 41.11 H new ATOM 173 N GLY A 16 2.732 -7.114 1.030 1.00 13.01 N ATOM 174 CA GLY A 16 1.795 -7.633 0.047 1.00 0.21 C ATOM 175 C GLY A 16 1.222 -6.521 -0.815 1.00 61.34 C ATOM 176 O GLY A 16 0.844 -5.451 -0.334 1.00 51.23 O ATOM 0 H GLY A 16 2.481 -6.197 1.399 1.00 13.01 H new ATOM 0 HA2 GLY A 16 2.298 -8.364 -0.586 1.00 0.21 H new ATOM 0 HA3 GLY A 16 0.985 -8.156 0.555 1.00 0.21 H new ATOM 180 N GLY A 17 1.175 -6.776 -2.113 1.00 5.33 N ATOM 181 CA GLY A 17 0.667 -5.892 -3.145 1.00 31.33 C ATOM 182 C GLY A 17 -0.791 -6.231 -3.420 1.00 33.11 C ATOM 183 O GLY A 17 -1.572 -5.332 -3.732 1.00 21.23 O ATOM 0 H GLY A 17 1.511 -7.660 -2.495 1.00 5.33 H new ATOM 0 HA2 GLY A 17 0.758 -4.853 -2.828 1.00 31.33 H new ATOM 0 HA3 GLY A 17 1.256 -6.000 -4.056 1.00 31.33 H new ATOM 187 N THR A 18 -1.182 -7.492 -3.235 1.00 13.05 N ATOM 188 CA THR A 18 -2.539 -7.976 -3.433 1.00 13.33 C ATOM 189 C THR A 18 -3.264 -8.030 -2.086 1.00 40.31 C ATOM 190 O THR A 18 -4.308 -7.401 -1.940 1.00 21.42 O ATOM 191 CB THR A 18 -2.510 -9.338 -4.160 1.00 13.22 C ATOM 192 OG1 THR A 18 -1.419 -10.145 -3.735 1.00 13.04 O ATOM 193 CG2 THR A 18 -2.356 -9.110 -5.664 1.00 31.22 C ATOM 0 H THR A 18 -0.539 -8.224 -2.934 1.00 13.05 H new ATOM 0 HA THR A 18 -3.099 -7.292 -4.071 1.00 13.33 H new ATOM 0 HB THR A 18 -3.444 -9.848 -3.925 1.00 13.22 H new ATOM 0 HG1 THR A 18 -1.436 -10.998 -4.216 1.00 13.04 H new ATOM 0 HG21 THR A 18 -2.335 -10.071 -6.178 1.00 31.22 H new ATOM 0 HG22 THR A 18 -3.196 -8.521 -6.031 1.00 31.22 H new ATOM 0 HG23 THR A 18 -1.426 -8.575 -5.858 1.00 31.22 H new ATOM 201 N GLY A 19 -2.688 -8.674 -1.066 1.00 43.25 N ATOM 202 CA GLY A 19 -3.319 -8.805 0.247 1.00 4.40 C ATOM 203 C GLY A 19 -3.559 -7.496 0.992 1.00 21.54 C ATOM 204 O GLY A 19 -4.418 -7.434 1.871 1.00 55.51 O ATOM 0 H GLY A 19 -1.772 -9.118 -1.129 1.00 43.25 H new ATOM 0 HA2 GLY A 19 -4.275 -9.313 0.122 1.00 4.40 H new ATOM 0 HA3 GLY A 19 -2.695 -9.448 0.868 1.00 4.40 H new ATOM 208 N CYS A 20 -2.783 -6.456 0.699 1.00 42.12 N ATOM 209 CA CYS A 20 -2.933 -5.149 1.324 1.00 73.42 C ATOM 210 C CYS A 20 -4.128 -4.411 0.672 1.00 32.13 C ATOM 211 O CYS A 20 -4.795 -4.926 -0.222 1.00 60.12 O ATOM 212 CB CYS A 20 -1.591 -4.415 1.179 1.00 34.15 C ATOM 213 SG CYS A 20 -1.567 -2.697 1.772 1.00 42.11 S ATOM 0 H CYS A 20 -2.027 -6.499 0.016 1.00 42.12 H new ATOM 0 HA CYS A 20 -3.163 -5.213 2.387 1.00 73.42 H new ATOM 0 HB2 CYS A 20 -0.830 -4.978 1.719 1.00 34.15 H new ATOM 0 HB3 CYS A 20 -1.306 -4.421 0.127 1.00 34.15 H new ATOM 0 HG CYS A 20 -0.352 -2.237 1.719 1.00 42.11 H new ATOM 218 N ARG A 21 -4.408 -3.178 1.096 1.00 50.30 N ATOM 219 CA ARG A 21 -5.472 -2.323 0.605 1.00 53.51 C ATOM 220 C ARG A 21 -4.797 -1.171 -0.117 1.00 55.41 C ATOM 221 O ARG A 21 -4.691 -0.073 0.413 1.00 72.12 O ATOM 222 CB ARG A 21 -6.347 -1.850 1.777 1.00 71.15 C ATOM 223 CG ARG A 21 -7.045 -3.022 2.485 1.00 52.51 C ATOM 224 CD ARG A 21 -7.790 -2.567 3.737 1.00 24.12 C ATOM 225 NE ARG A 21 -6.860 -2.099 4.767 1.00 41.40 N ATOM 226 CZ ARG A 21 -7.214 -1.530 5.920 1.00 20.33 C ATOM 227 NH1 ARG A 21 -8.482 -1.493 6.320 1.00 5.22 N ATOM 228 NH2 ARG A 21 -6.264 -0.968 6.658 1.00 44.30 N ATOM 0 H ARG A 21 -3.863 -2.731 1.833 1.00 50.30 H new ATOM 0 HA ARG A 21 -6.139 -2.846 -0.080 1.00 53.51 H new ATOM 0 HB2 ARG A 21 -5.730 -1.309 2.494 1.00 71.15 H new ATOM 0 HB3 ARG A 21 -7.097 -1.150 1.410 1.00 71.15 H new ATOM 0 HG2 ARG A 21 -7.746 -3.496 1.798 1.00 52.51 H new ATOM 0 HG3 ARG A 21 -6.305 -3.775 2.756 1.00 52.51 H new ATOM 0 HD2 ARG A 21 -8.484 -1.767 3.480 1.00 24.12 H new ATOM 0 HD3 ARG A 21 -8.385 -3.392 4.129 1.00 24.12 H new ATOM 0 HE ARG A 21 -5.863 -2.218 4.588 1.00 41.40 H new ATOM 0 HH11 ARG A 21 -9.212 -1.906 5.740 1.00 5.22 H new ATOM 0 HH12 ARG A 21 -8.724 -1.051 7.207 1.00 5.22 H new ATOM 0 HH21 ARG A 21 -5.296 -0.980 6.338 1.00 44.30 H new ATOM 0 HH22 ARG A 21 -6.503 -0.525 7.545 1.00 44.30 H new ATOM 242 N CYS A 22 -4.163 -1.453 -1.251 1.00 3.04 N ATOM 243 CA CYS A 22 -3.494 -0.450 -2.080 1.00 4.32 C ATOM 244 C CYS A 22 -4.465 0.106 -3.114 1.00 1.43 C ATOM 245 O CYS A 22 -4.519 1.315 -3.300 1.00 0.15 O ATOM 246 CB CYS A 22 -2.223 -0.965 -2.757 1.00 63.55 C ATOM 247 SG CYS A 22 -0.673 -0.910 -1.789 1.00 11.13 S ATOM 0 H CYS A 22 -4.097 -2.399 -1.628 1.00 3.04 H new ATOM 0 HA CYS A 22 -3.175 0.346 -1.408 1.00 4.32 H new ATOM 0 HB2 CYS A 22 -2.396 -1.998 -3.057 1.00 63.55 H new ATOM 0 HB3 CYS A 22 -2.071 -0.389 -3.670 1.00 63.55 H new ATOM 0 HG CYS A 22 0.303 -1.383 -2.506 1.00 11.13 H new ATOM 252 N THR A 23 -5.234 -0.753 -3.768 1.00 31.53 N ATOM 253 CA THR A 23 -6.204 -0.370 -4.787 1.00 51.33 C ATOM 254 C THR A 23 -7.436 0.346 -4.201 1.00 0.01 C ATOM 255 O THR A 23 -8.326 0.746 -4.951 1.00 43.14 O ATOM 256 CB THR A 23 -6.582 -1.643 -5.563 1.00 13.13 C ATOM 257 OG1 THR A 23 -6.922 -2.685 -4.665 1.00 42.14 O ATOM 258 CG2 THR A 23 -5.412 -2.168 -6.400 1.00 3.22 C ATOM 0 H THR A 23 -5.201 -1.759 -3.602 1.00 31.53 H new ATOM 0 HA THR A 23 -5.759 0.363 -5.460 1.00 51.33 H new ATOM 0 HB THR A 23 -7.419 -1.371 -6.206 1.00 13.13 H new ATOM 0 HG1 THR A 23 -7.162 -3.489 -5.172 1.00 42.14 H new ATOM 0 HG21 THR A 23 -5.720 -3.068 -6.932 1.00 3.22 H new ATOM 0 HG22 THR A 23 -5.109 -1.407 -7.119 1.00 3.22 H new ATOM 0 HG23 THR A 23 -4.573 -2.403 -5.745 1.00 3.22 H new