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 -148:sc= 0.431 USER MOD Set 1.2: A 8 CYS SG : rot -94:sc= 0.249 USER MOD Set 1.3: A 10 CYS SG : rot -1:sc= 3.53 USER MOD Set 1.4: A 14 CYS SG : rot 125:sc= 0.812 USER MOD Set 1.5: A 20 CYS SG : rot 139:sc= 1.7 USER MOD Set 1.6: A 22 CYS SG : rot -92:sc= 1.43 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0251 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 4.893 -1.811 5.385 1.00 21.22 N ATOM 27 CA CYS A 4 4.894 -2.080 3.968 1.00 62.34 C ATOM 28 C CYS A 4 6.129 -1.519 3.269 1.00 21.54 C ATOM 29 O CYS A 4 6.822 -0.661 3.806 1.00 43.21 O ATOM 30 CB CYS A 4 3.629 -1.443 3.433 1.00 72.02 C ATOM 31 SG CYS A 4 3.139 -2.179 1.905 1.00 34.22 S ATOM 0 HA CYS A 4 4.924 -3.153 3.780 1.00 62.34 H new ATOM 0 HB2 CYS A 4 2.828 -1.550 4.164 1.00 72.02 H new ATOM 0 HB3 CYS A 4 3.790 -0.374 3.290 1.00 72.02 H new ATOM 0 HG CYS A 4 2.562 -1.285 1.158 1.00 34.22 H new ATOM 36 N ASP A 5 6.366 -1.977 2.044 1.00 33.12 N ATOM 37 CA ASP A 5 7.460 -1.593 1.170 1.00 31.21 C ATOM 38 C ASP A 5 6.950 -1.760 -0.264 1.00 51.14 C ATOM 39 O ASP A 5 5.782 -2.139 -0.476 1.00 61.35 O ATOM 40 CB ASP A 5 8.677 -2.486 1.423 1.00 11.34 C ATOM 41 CG ASP A 5 9.924 -2.022 0.679 1.00 2.12 C ATOM 42 OD1 ASP A 5 10.023 -0.820 0.338 1.00 23.50 O ATOM 43 OD2 ASP A 5 10.765 -2.887 0.385 1.00 21.44 O ATOM 0 H ASP A 5 5.757 -2.671 1.611 1.00 33.12 H new ATOM 0 HA ASP A 5 7.773 -0.565 1.352 1.00 31.21 H new ATOM 0 HB2 ASP A 5 8.887 -2.510 2.492 1.00 11.34 H new ATOM 0 HB3 ASP A 5 8.440 -3.507 1.122 1.00 11.34 H new ATOM 48 N ASP A 6 7.787 -1.453 -1.253 1.00 72.44 N ATOM 49 CA ASP A 6 7.384 -1.589 -2.650 1.00 34.34 C ATOM 50 C ASP A 6 7.286 -3.041 -3.092 1.00 12.43 C ATOM 51 O ASP A 6 6.654 -3.326 -4.109 1.00 31.42 O ATOM 52 CB ASP A 6 8.119 -0.690 -3.638 1.00 34.21 C ATOM 53 CG ASP A 6 7.263 -0.571 -4.907 1.00 33.20 C ATOM 54 OD1 ASP A 6 6.030 -0.360 -4.820 1.00 22.53 O ATOM 55 OD2 ASP A 6 7.792 -0.718 -6.027 1.00 40.20 O ATOM 0 H ASP A 6 8.738 -1.112 -1.115 1.00 72.44 H new ATOM 0 HA ASP A 6 6.369 -1.191 -2.676 1.00 34.34 H new ATOM 0 HB2 ASP A 6 8.291 0.294 -3.202 1.00 34.21 H new ATOM 0 HB3 ASP A 6 9.097 -1.108 -3.877 1.00 34.21 H new ATOM 60 N LYS A 7 7.784 -3.985 -2.276 1.00 73.24 N ATOM 61 CA LYS A 7 7.677 -5.421 -2.569 1.00 23.33 C ATOM 62 C LYS A 7 6.189 -5.777 -2.696 1.00 42.41 C ATOM 63 O LYS A 7 5.835 -6.811 -3.258 1.00 12.10 O ATOM 64 CB LYS A 7 8.233 -6.272 -1.410 1.00 62.41 C ATOM 65 CG LYS A 7 9.684 -6.000 -1.011 1.00 44.21 C ATOM 66 CD LYS A 7 10.068 -6.669 0.319 1.00 20.50 C ATOM 67 CE LYS A 7 10.181 -8.197 0.255 1.00 35.21 C ATOM 68 NZ LYS A 7 11.359 -8.646 -0.508 1.00 2.31 N ATOM 0 H LYS A 7 8.268 -3.775 -1.403 1.00 73.24 H new ATOM 0 HA LYS A 7 8.239 -5.624 -3.480 1.00 23.33 H new ATOM 0 HB2 LYS A 7 7.602 -6.115 -0.536 1.00 62.41 H new ATOM 0 HB3 LYS A 7 8.144 -7.323 -1.683 1.00 62.41 H new ATOM 0 HG2 LYS A 7 10.347 -6.359 -1.798 1.00 44.21 H new ATOM 0 HG3 LYS A 7 9.839 -4.924 -0.930 1.00 44.21 H new ATOM 0 HD2 LYS A 7 11.022 -6.261 0.654 1.00 20.50 H new ATOM 0 HD3 LYS A 7 9.326 -6.404 1.072 1.00 20.50 H new ATOM 0 HE2 LYS A 7 10.235 -8.597 1.268 1.00 35.21 H new ATOM 0 HE3 LYS A 7 9.279 -8.606 -0.202 1.00 35.21 H new ATOM 0 HZ1 LYS A 7 11.389 -9.685 -0.521 1.00 2.31 H new ATOM 0 HZ2 LYS A 7 11.298 -8.289 -1.483 1.00 2.31 H new ATOM 0 HZ3 LYS A 7 12.223 -8.281 -0.059 1.00 2.31 H new ATOM 82 N CYS A 8 5.323 -4.942 -2.110 1.00 32.35 N ATOM 83 CA CYS A 8 3.892 -5.049 -2.078 1.00 32.14 C ATOM 84 C CYS A 8 3.149 -4.158 -3.102 1.00 25.44 C ATOM 85 O CYS A 8 1.911 -4.138 -3.088 1.00 70.11 O ATOM 86 CB CYS A 8 3.538 -4.686 -0.641 1.00 45.11 C ATOM 87 SG CYS A 8 1.792 -4.658 -0.266 1.00 23.33 S ATOM 0 H CYS A 8 5.649 -4.114 -1.611 1.00 32.35 H new ATOM 0 HA CYS A 8 3.572 -6.049 -2.370 1.00 32.14 H new ATOM 0 HB2 CYS A 8 4.024 -5.398 0.026 1.00 45.11 H new ATOM 0 HB3 CYS A 8 3.956 -3.704 -0.419 1.00 45.11 H new ATOM 0 HG CYS A 8 1.336 -3.450 -0.413 1.00 23.33 H new ATOM 92 N GLY A 9 3.810 -3.376 -3.954 1.00 70.04 N ATOM 93 CA GLY A 9 3.116 -2.522 -4.914 1.00 62.23 C ATOM 94 C GLY A 9 2.599 -1.348 -4.112 1.00 41.23 C ATOM 95 O GLY A 9 1.393 -1.179 -3.867 1.00 2.41 O ATOM 0 H GLY A 9 4.827 -3.317 -3.998 1.00 70.04 H new ATOM 0 HA2 GLY A 9 3.790 -2.191 -5.704 1.00 62.23 H new ATOM 0 HA3 GLY A 9 2.299 -3.058 -5.397 1.00 62.23 H new ATOM 99 N CYS A 10 3.550 -0.677 -3.466 1.00 20.31 N ATOM 100 CA CYS A 10 3.290 0.475 -2.624 1.00 21.31 C ATOM 101 C CYS A 10 4.538 1.343 -2.455 1.00 23.42 C ATOM 102 O CYS A 10 5.572 0.835 -2.033 1.00 10.43 O ATOM 103 CB CYS A 10 2.948 0.004 -1.206 1.00 11.31 C ATOM 104 SG CYS A 10 1.653 -1.237 -0.938 1.00 25.45 S ATOM 0 H CYS A 10 4.537 -0.927 -3.518 1.00 20.31 H new ATOM 0 HA CYS A 10 2.483 1.033 -3.099 1.00 21.31 H new ATOM 0 HB2 CYS A 10 3.865 -0.388 -0.767 1.00 11.31 H new ATOM 0 HB3 CYS A 10 2.671 0.888 -0.631 1.00 11.31 H new ATOM 0 HG CYS A 10 1.133 -1.575 -2.080 1.00 25.45 H new ATOM 109 N ALA A 11 4.399 2.658 -2.632 1.00 71.52 N ATOM 110 CA ALA A 11 5.524 3.590 -2.472 1.00 3.32 C ATOM 111 C ALA A 11 5.936 3.643 -0.990 1.00 1.53 C ATOM 112 O ALA A 11 5.317 2.968 -0.160 1.00 10.24 O ATOM 113 CB ALA A 11 5.175 4.978 -3.028 1.00 64.34 C ATOM 0 H ALA A 11 3.518 3.105 -2.887 1.00 71.52 H new ATOM 0 HA ALA A 11 6.376 3.232 -3.050 1.00 3.32 H new ATOM 0 HB1 ALA A 11 6.025 5.647 -2.896 1.00 64.34 H new ATOM 0 HB2 ALA A 11 4.939 4.896 -4.089 1.00 64.34 H new ATOM 0 HB3 ALA A 11 4.313 5.378 -2.494 1.00 64.34 H new ATOM 119 N VAL A 12 6.936 4.433 -0.624 1.00 72.20 N ATOM 120 CA VAL A 12 7.439 4.566 0.732 1.00 12.15 C ATOM 121 C VAL A 12 7.423 6.041 1.166 1.00 44.53 C ATOM 122 O VAL A 12 8.203 6.813 0.599 1.00 33.14 O ATOM 123 CB VAL A 12 8.839 3.924 0.762 1.00 50.15 C ATOM 124 CG1 VAL A 12 9.560 4.160 2.091 1.00 31.01 C ATOM 125 CG2 VAL A 12 8.753 2.400 0.521 1.00 12.14 C ATOM 0 H VAL A 12 7.437 5.020 -1.291 1.00 72.20 H new ATOM 0 HA VAL A 12 6.807 4.050 1.455 1.00 12.15 H new ATOM 0 HB VAL A 12 9.407 4.402 -0.036 1.00 50.15 H new ATOM 0 HG11 VAL A 12 10.542 3.688 2.061 1.00 31.01 H new ATOM 0 HG12 VAL A 12 9.677 5.231 2.256 1.00 31.01 H new ATOM 0 HG13 VAL A 12 8.975 3.730 2.904 1.00 31.01 H new ATOM 0 HG21 VAL A 12 9.754 1.970 0.547 1.00 12.14 H new ATOM 0 HG22 VAL A 12 8.142 1.943 1.299 1.00 12.14 H new ATOM 0 HG23 VAL A 12 8.302 2.211 -0.453 1.00 12.14 H new ATOM 135 N PRO A 13 6.556 6.464 2.108 1.00 11.53 N ATOM 136 CA PRO A 13 5.546 5.650 2.801 1.00 62.10 C ATOM 137 C PRO A 13 4.435 5.279 1.801 1.00 33.50 C ATOM 138 O PRO A 13 4.253 5.950 0.787 1.00 25.15 O ATOM 139 CB PRO A 13 5.011 6.556 3.923 1.00 23.44 C ATOM 140 CG PRO A 13 5.196 7.966 3.353 1.00 54.41 C ATOM 141 CD PRO A 13 6.481 7.857 2.528 1.00 1.33 C ATOM 0 HA PRO A 13 5.941 4.718 3.205 1.00 62.10 H new ATOM 0 HB2 PRO A 13 3.965 6.346 4.146 1.00 23.44 H new ATOM 0 HB3 PRO A 13 5.568 6.420 4.850 1.00 23.44 H new ATOM 0 HG2 PRO A 13 4.348 8.263 2.736 1.00 54.41 H new ATOM 0 HG3 PRO A 13 5.290 8.709 4.145 1.00 54.41 H new ATOM 0 HD2 PRO A 13 6.453 8.526 1.668 1.00 1.33 H new ATOM 0 HD3 PRO A 13 7.353 8.136 3.120 1.00 1.33 H new ATOM 149 N CYS A 14 3.642 4.239 2.090 1.00 5.41 N ATOM 150 CA CYS A 14 2.585 3.817 1.175 1.00 14.32 C ATOM 151 C CYS A 14 1.473 4.863 1.106 1.00 20.34 C ATOM 152 O CYS A 14 0.784 4.986 2.117 1.00 0.23 O ATOM 153 CB CYS A 14 2.036 2.437 1.561 1.00 13.51 C ATOM 154 SG CYS A 14 0.561 1.806 0.672 1.00 34.54 S ATOM 0 H CYS A 14 3.714 3.682 2.942 1.00 5.41 H new ATOM 0 HA CYS A 14 3.018 3.728 0.178 1.00 14.32 H new ATOM 0 HB2 CYS A 14 2.839 1.712 1.429 1.00 13.51 H new ATOM 0 HB3 CYS A 14 1.798 2.460 2.625 1.00 13.51 H new ATOM 0 HG CYS A 14 0.828 0.641 0.162 1.00 34.54 H new ATOM 159 N PRO A 15 1.215 5.508 -0.050 1.00 50.40 N ATOM 160 CA PRO A 15 0.158 6.504 -0.211 1.00 32.31 C ATOM 161 C PRO A 15 -1.180 5.939 0.280 1.00 12.13 C ATOM 162 O PRO A 15 -1.854 6.519 1.131 1.00 2.44 O ATOM 163 CB PRO A 15 0.155 6.878 -1.710 1.00 11.30 C ATOM 164 CG PRO A 15 1.064 5.855 -2.385 1.00 62.21 C ATOM 165 CD PRO A 15 1.993 5.430 -1.275 1.00 33.32 C ATOM 0 HA PRO A 15 0.326 7.400 0.387 1.00 32.31 H new ATOM 0 HB2 PRO A 15 -0.853 6.840 -2.122 1.00 11.30 H new ATOM 0 HB3 PRO A 15 0.524 7.892 -1.863 1.00 11.30 H new ATOM 0 HG2 PRO A 15 0.497 5.012 -2.780 1.00 62.21 H new ATOM 0 HG3 PRO A 15 1.610 6.292 -3.221 1.00 62.21 H new ATOM 0 HD2 PRO A 15 2.360 4.417 -1.440 1.00 33.32 H new ATOM 0 HD3 PRO A 15 2.865 6.082 -1.225 1.00 33.32 H new ATOM 173 N GLY A 16 -1.537 4.753 -0.219 1.00 65.31 N ATOM 174 CA GLY A 16 -2.770 4.065 0.139 1.00 23.40 C ATOM 175 C GLY A 16 -3.921 4.381 -0.809 1.00 64.43 C ATOM 176 O GLY A 16 -4.755 3.498 -1.037 1.00 25.03 O ATOM 0 H GLY A 16 -0.967 4.241 -0.892 1.00 65.31 H new ATOM 0 HA2 GLY A 16 -2.593 2.990 0.142 1.00 23.40 H new ATOM 0 HA3 GLY A 16 -3.054 4.344 1.154 1.00 23.40 H new ATOM 180 N GLY A 17 -3.932 5.578 -1.395 1.00 0.44 N ATOM 181 CA GLY A 17 -4.923 6.069 -2.335 1.00 71.11 C ATOM 182 C GLY A 17 -4.744 5.480 -3.721 1.00 24.14 C ATOM 183 O GLY A 17 -4.345 4.324 -3.883 1.00 50.15 O ATOM 0 H GLY A 17 -3.203 6.267 -1.211 1.00 0.44 H new ATOM 0 HA2 GLY A 17 -5.920 5.829 -1.967 1.00 71.11 H new ATOM 0 HA3 GLY A 17 -4.858 7.156 -2.393 1.00 71.11 H new ATOM 187 N THR A 18 -5.083 6.286 -4.721 1.00 15.13 N ATOM 188 CA THR A 18 -5.008 5.992 -6.140 1.00 11.22 C ATOM 189 C THR A 18 -3.576 5.588 -6.463 1.00 51.12 C ATOM 190 O THR A 18 -2.661 6.410 -6.524 1.00 41.32 O ATOM 191 CB THR A 18 -5.426 7.250 -6.896 1.00 1.33 C ATOM 192 OG1 THR A 18 -6.626 7.765 -6.342 1.00 13.45 O ATOM 193 CG2 THR A 18 -5.635 7.030 -8.392 1.00 32.01 C ATOM 0 H THR A 18 -5.441 7.225 -4.545 1.00 15.13 H new ATOM 0 HA THR A 18 -5.668 5.175 -6.430 1.00 11.22 H new ATOM 0 HB THR A 18 -4.601 7.954 -6.787 1.00 1.33 H new ATOM 0 HG1 THR A 18 -6.890 8.573 -6.829 1.00 13.45 H new ATOM 0 HG21 THR A 18 -5.930 7.969 -8.860 1.00 32.01 H new ATOM 0 HG22 THR A 18 -4.707 6.677 -8.841 1.00 32.01 H new ATOM 0 HG23 THR A 18 -6.417 6.287 -8.545 1.00 32.01 H new ATOM 201 N GLY A 19 -3.346 4.292 -6.579 1.00 4.34 N ATOM 202 CA GLY A 19 -2.042 3.731 -6.872 1.00 74.40 C ATOM 203 C GLY A 19 -1.761 2.481 -6.065 1.00 63.14 C ATOM 204 O GLY A 19 -0.930 1.672 -6.464 1.00 12.44 O ATOM 0 H GLY A 19 -4.076 3.588 -6.470 1.00 4.34 H new ATOM 0 HA2 GLY A 19 -1.980 3.497 -7.935 1.00 74.40 H new ATOM 0 HA3 GLY A 19 -1.273 4.475 -6.664 1.00 74.40 H new ATOM 208 N CYS A 20 -2.445 2.293 -4.936 1.00 4.34 N ATOM 209 CA CYS A 20 -2.185 1.143 -4.086 1.00 73.23 C ATOM 210 C CYS A 20 -3.078 -0.079 -4.363 1.00 74.44 C ATOM 211 O CYS A 20 -4.063 -0.050 -5.112 1.00 34.35 O ATOM 212 CB CYS A 20 -2.269 1.644 -2.641 1.00 64.34 C ATOM 213 SG CYS A 20 -1.824 0.470 -1.329 1.00 13.25 S ATOM 0 H CYS A 20 -3.175 2.918 -4.596 1.00 4.34 H new ATOM 0 HA CYS A 20 -1.193 0.748 -4.304 1.00 73.23 H new ATOM 0 HB2 CYS A 20 -1.622 2.516 -2.548 1.00 64.34 H new ATOM 0 HB3 CYS A 20 -3.289 1.983 -2.460 1.00 64.34 H new ATOM 0 HG CYS A 20 -1.123 1.080 -0.420 1.00 13.25 H new ATOM 218 N ARG A 21 -2.708 -1.182 -3.703 1.00 1.44 N ATOM 219 CA ARG A 21 -3.328 -2.505 -3.712 1.00 30.25 C ATOM 220 C ARG A 21 -3.405 -3.096 -2.287 1.00 25.04 C ATOM 221 O ARG A 21 -3.231 -4.294 -2.115 1.00 24.41 O ATOM 222 CB ARG A 21 -2.520 -3.429 -4.650 1.00 34.42 C ATOM 223 CG ARG A 21 -2.561 -3.067 -6.137 1.00 54.02 C ATOM 224 CD ARG A 21 -3.974 -3.292 -6.686 1.00 41.21 C ATOM 225 NE ARG A 21 -4.088 -3.065 -8.132 1.00 14.12 N ATOM 226 CZ ARG A 21 -4.113 -1.892 -8.770 1.00 62.12 C ATOM 227 NH1 ARG A 21 -3.933 -0.766 -8.088 1.00 13.12 N ATOM 228 NH2 ARG A 21 -4.327 -1.862 -10.080 1.00 23.31 N ATOM 0 H ARG A 21 -1.890 -1.166 -3.093 1.00 1.44 H new ATOM 0 HA ARG A 21 -4.351 -2.419 -4.078 1.00 30.25 H new ATOM 0 HB2 ARG A 21 -1.480 -3.428 -4.323 1.00 34.42 H new ATOM 0 HB3 ARG A 21 -2.890 -4.448 -4.533 1.00 34.42 H new ATOM 0 HG2 ARG A 21 -2.268 -2.026 -6.276 1.00 54.02 H new ATOM 0 HG3 ARG A 21 -1.845 -3.676 -6.689 1.00 54.02 H new ATOM 0 HD2 ARG A 21 -4.283 -4.313 -6.462 1.00 41.21 H new ATOM 0 HD3 ARG A 21 -4.666 -2.628 -6.167 1.00 41.21 H new ATOM 0 HE ARG A 21 -4.156 -3.898 -8.716 1.00 14.12 H new ATOM 0 HH11 ARG A 21 -3.776 -0.799 -7.081 1.00 13.12 H new ATOM 0 HH12 ARG A 21 -3.951 0.132 -8.572 1.00 13.12 H new ATOM 0 HH21 ARG A 21 -4.471 -2.732 -10.593 1.00 23.31 H new ATOM 0 HH22 ARG A 21 -4.347 -0.969 -10.573 1.00 23.31 H new ATOM 242 N CYS A 22 -3.485 -2.289 -1.215 1.00 62.32 N ATOM 243 CA CYS A 22 -3.577 -2.787 0.165 1.00 3.14 C ATOM 244 C CYS A 22 -4.450 -2.010 1.149 1.00 23.42 C ATOM 245 O CYS A 22 -4.234 -2.126 2.355 1.00 63.01 O ATOM 246 CB CYS A 22 -2.208 -3.142 0.728 1.00 44.43 C ATOM 247 SG CYS A 22 -0.884 -1.977 1.228 1.00 20.13 S ATOM 0 H CYS A 22 -3.488 -1.271 -1.283 1.00 62.32 H new ATOM 0 HA CYS A 22 -4.159 -3.702 0.053 1.00 3.14 H new ATOM 0 HB2 CYS A 22 -2.407 -3.750 1.611 1.00 44.43 H new ATOM 0 HB3 CYS A 22 -1.751 -3.797 -0.014 1.00 44.43 H new ATOM 0 HG CYS A 22 -0.090 -1.765 0.221 1.00 20.13 H new ATOM 252 N THR A 23 -5.352 -1.157 0.672 1.00 61.13 N ATOM 253 CA THR A 23 -6.261 -0.424 1.547 1.00 3.14 C ATOM 254 C THR A 23 -7.281 -1.458 2.073 1.00 42.12 C ATOM 255 O THR A 23 -7.280 -2.610 1.622 1.00 52.51 O ATOM 256 CB THR A 23 -6.831 0.780 0.771 1.00 10.13 C ATOM 257 OG1 THR A 23 -7.419 1.713 1.645 1.00 34.13 O ATOM 258 CG2 THR A 23 -7.825 0.426 -0.337 1.00 3.33 C ATOM 0 H THR A 23 -5.473 -0.956 -0.321 1.00 61.13 H new ATOM 0 HA THR A 23 -5.793 0.025 2.423 1.00 3.14 H new ATOM 0 HB THR A 23 -5.964 1.214 0.273 1.00 10.13 H new ATOM 0 HG1 THR A 23 -7.771 2.468 1.129 1.00 34.13 H new ATOM 0 HG21 THR A 23 -8.168 1.339 -0.823 1.00 3.33 H new ATOM 0 HG22 THR A 23 -7.338 -0.215 -1.072 1.00 3.33 H new ATOM 0 HG23 THR A 23 -8.678 -0.099 0.093 1.00 3.33 H new