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 -145:sc= 1.47 USER MOD Set 1.2: A 8 CYS SG : rot -25:sc= 0.328 USER MOD Set 1.3: A 10 CYS SG : rot 84:sc= 1.81 USER MOD Set 1.4: A 14 CYS SG : rot 139:sc= 0.401 USER MOD Set 1.5: A 20 CYS SG : rot 91:sc= 1.11 USER MOD Set 1.6: A 22 CYS SG : rot 91:sc= -0.0193 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.112 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 4.601 4.990 -2.240 1.00 73.41 N ATOM 27 CA CYS A 4 5.089 4.093 -1.219 1.00 54.23 C ATOM 28 C CYS A 4 6.532 3.699 -1.518 1.00 14.24 C ATOM 29 O CYS A 4 7.087 3.987 -2.573 1.00 33.13 O ATOM 30 CB CYS A 4 4.211 2.844 -1.065 1.00 10.34 C ATOM 31 SG CYS A 4 2.467 2.926 -0.563 1.00 51.14 S ATOM 0 HA CYS A 4 5.047 4.627 -0.269 1.00 54.23 H new ATOM 0 HB2 CYS A 4 4.234 2.327 -2.025 1.00 10.34 H new ATOM 0 HB3 CYS A 4 4.712 2.199 -0.343 1.00 10.34 H new ATOM 0 HG CYS A 4 2.176 1.889 0.165 1.00 51.14 H new ATOM 36 N ASP A 5 7.092 3.024 -0.526 1.00 2.24 N ATOM 37 CA ASP A 5 8.421 2.470 -0.394 1.00 3.43 C ATOM 38 C ASP A 5 8.236 1.151 0.360 1.00 2.44 C ATOM 39 O ASP A 5 7.133 0.866 0.848 1.00 53.25 O ATOM 40 CB ASP A 5 9.302 3.423 0.428 1.00 44.50 C ATOM 41 CG ASP A 5 8.680 3.781 1.777 1.00 72.15 C ATOM 42 OD1 ASP A 5 8.637 2.920 2.671 1.00 71.24 O ATOM 43 OD2 ASP A 5 8.105 4.889 1.884 1.00 35.45 O ATOM 0 H ASP A 5 6.547 2.830 0.314 1.00 2.24 H new ATOM 0 HA ASP A 5 8.903 2.324 -1.361 1.00 3.43 H new ATOM 0 HB2 ASP A 5 10.276 2.961 0.592 1.00 44.50 H new ATOM 0 HB3 ASP A 5 9.474 4.336 -0.142 1.00 44.50 H new ATOM 48 N ASP A 6 9.287 0.351 0.483 1.00 41.21 N ATOM 49 CA ASP A 6 9.302 -0.942 1.174 1.00 50.12 C ATOM 50 C ASP A 6 9.159 -0.815 2.695 1.00 24.12 C ATOM 51 O ASP A 6 8.540 -1.696 3.296 1.00 75.50 O ATOM 52 CB ASP A 6 10.563 -1.757 0.829 1.00 0.24 C ATOM 53 CG ASP A 6 11.776 -0.879 0.547 1.00 24.24 C ATOM 54 OD1 ASP A 6 12.470 -0.439 1.494 1.00 74.35 O ATOM 55 OD2 ASP A 6 11.939 -0.506 -0.636 1.00 4.25 O ATOM 0 H ASP A 6 10.196 0.592 0.088 1.00 41.21 H new ATOM 0 HA ASP A 6 8.425 -1.477 0.810 1.00 50.12 H new ATOM 0 HB2 ASP A 6 10.792 -2.430 1.655 1.00 0.24 H new ATOM 0 HB3 ASP A 6 10.360 -2.379 -0.043 1.00 0.24 H new ATOM 60 N LYS A 7 9.637 0.256 3.336 1.00 4.11 N ATOM 61 CA LYS A 7 9.530 0.440 4.791 1.00 34.44 C ATOM 62 C LYS A 7 8.096 0.701 5.263 1.00 52.41 C ATOM 63 O LYS A 7 7.738 0.232 6.340 1.00 64.23 O ATOM 64 CB LYS A 7 10.440 1.601 5.250 1.00 63.22 C ATOM 65 CG LYS A 7 11.922 1.209 5.345 1.00 25.40 C ATOM 66 CD LYS A 7 12.239 0.304 6.548 1.00 25.53 C ATOM 67 CE LYS A 7 12.852 1.044 7.742 1.00 42.12 C ATOM 68 NZ LYS A 7 11.908 1.940 8.442 1.00 64.12 N ATOM 0 H LYS A 7 10.111 1.024 2.861 1.00 4.11 H new ATOM 0 HA LYS A 7 9.853 -0.498 5.243 1.00 34.44 H new ATOM 0 HB2 LYS A 7 10.335 2.433 4.554 1.00 63.22 H new ATOM 0 HB3 LYS A 7 10.102 1.956 6.224 1.00 63.22 H new ATOM 0 HG2 LYS A 7 12.214 0.697 4.428 1.00 25.40 H new ATOM 0 HG3 LYS A 7 12.526 2.114 5.411 1.00 25.40 H new ATOM 0 HD2 LYS A 7 11.321 -0.188 6.871 1.00 25.53 H new ATOM 0 HD3 LYS A 7 12.926 -0.480 6.229 1.00 25.53 H new ATOM 0 HE2 LYS A 7 13.236 0.312 8.452 1.00 42.12 H new ATOM 0 HE3 LYS A 7 13.704 1.629 7.395 1.00 42.12 H new ATOM 0 HZ1 LYS A 7 12.394 2.404 9.236 1.00 64.12 H new ATOM 0 HZ2 LYS A 7 11.559 2.662 7.780 1.00 64.12 H new ATOM 0 HZ3 LYS A 7 11.106 1.385 8.804 1.00 64.12 H new ATOM 82 N CYS A 8 7.261 1.339 4.437 1.00 5.31 N ATOM 83 CA CYS A 8 5.866 1.738 4.646 1.00 74.42 C ATOM 84 C CYS A 8 4.924 0.670 5.234 1.00 72.25 C ATOM 85 O CYS A 8 3.828 1.019 5.662 1.00 62.33 O ATOM 86 CB CYS A 8 5.314 2.262 3.301 1.00 1.51 C ATOM 87 SG CYS A 8 3.662 3.034 3.310 1.00 23.12 S ATOM 0 H CYS A 8 7.579 1.618 3.509 1.00 5.31 H new ATOM 0 HA CYS A 8 5.887 2.506 5.420 1.00 74.42 H new ATOM 0 HB2 CYS A 8 6.023 2.990 2.908 1.00 1.51 H new ATOM 0 HB3 CYS A 8 5.291 1.428 2.599 1.00 1.51 H new ATOM 0 HG CYS A 8 2.978 2.583 4.319 1.00 23.12 H new ATOM 92 N GLY A 9 5.254 -0.619 5.230 1.00 21.03 N ATOM 93 CA GLY A 9 4.401 -1.671 5.769 1.00 24.12 C ATOM 94 C GLY A 9 3.507 -2.269 4.693 1.00 31.15 C ATOM 95 O GLY A 9 2.569 -3.004 4.988 1.00 62.31 O ATOM 0 H GLY A 9 6.134 -0.965 4.847 1.00 21.03 H new ATOM 0 HA2 GLY A 9 5.020 -2.454 6.206 1.00 24.12 H new ATOM 0 HA3 GLY A 9 3.785 -1.266 6.572 1.00 24.12 H new ATOM 99 N CYS A 10 3.717 -1.869 3.442 1.00 55.44 N ATOM 100 CA CYS A 10 2.974 -2.346 2.306 1.00 23.11 C ATOM 101 C CYS A 10 3.607 -3.625 1.746 1.00 22.12 C ATOM 102 O CYS A 10 4.654 -4.067 2.220 1.00 32.21 O ATOM 103 CB CYS A 10 2.998 -1.306 1.185 1.00 75.40 C ATOM 104 SG CYS A 10 2.033 0.210 1.383 1.00 63.33 S ATOM 0 H CYS A 10 4.432 -1.184 3.196 1.00 55.44 H new ATOM 0 HA CYS A 10 1.954 -2.537 2.639 1.00 23.11 H new ATOM 0 HB2 CYS A 10 4.037 -1.017 1.025 1.00 75.40 H new ATOM 0 HB3 CYS A 10 2.659 -1.796 0.272 1.00 75.40 H new ATOM 0 HG CYS A 10 2.723 1.078 2.062 1.00 63.33 H new ATOM 109 N ALA A 11 2.947 -4.234 0.752 1.00 64.11 N ATOM 110 CA ALA A 11 3.475 -5.415 0.082 1.00 45.44 C ATOM 111 C ALA A 11 4.663 -4.905 -0.751 1.00 71.21 C ATOM 112 O ALA A 11 4.712 -3.708 -1.074 1.00 52.45 O ATOM 113 CB ALA A 11 2.399 -6.048 -0.810 1.00 42.20 C ATOM 0 H ALA A 11 2.043 -3.921 0.398 1.00 64.11 H new ATOM 0 HA ALA A 11 3.784 -6.189 0.785 1.00 45.44 H new ATOM 0 HB1 ALA A 11 2.808 -6.929 -1.304 1.00 42.20 H new ATOM 0 HB2 ALA A 11 1.544 -6.339 -0.199 1.00 42.20 H new ATOM 0 HB3 ALA A 11 2.079 -5.326 -1.562 1.00 42.20 H new ATOM 119 N VAL A 12 5.580 -5.791 -1.131 1.00 41.52 N ATOM 120 CA VAL A 12 6.766 -5.433 -1.899 1.00 53.21 C ATOM 121 C VAL A 12 6.878 -6.405 -3.087 1.00 22.23 C ATOM 122 O VAL A 12 7.214 -7.565 -2.850 1.00 43.11 O ATOM 123 CB VAL A 12 7.989 -5.439 -0.950 1.00 53.24 C ATOM 124 CG1 VAL A 12 9.262 -5.031 -1.690 1.00 41.34 C ATOM 125 CG2 VAL A 12 7.807 -4.472 0.236 1.00 32.10 C ATOM 0 H VAL A 12 5.519 -6.785 -0.912 1.00 41.52 H new ATOM 0 HA VAL A 12 6.710 -4.429 -2.319 1.00 53.21 H new ATOM 0 HB VAL A 12 8.074 -6.460 -0.578 1.00 53.24 H new ATOM 0 HG11 VAL A 12 10.105 -5.044 -0.999 1.00 41.34 H new ATOM 0 HG12 VAL A 12 9.450 -5.731 -2.504 1.00 41.34 H new ATOM 0 HG13 VAL A 12 9.141 -4.027 -2.096 1.00 41.34 H new ATOM 0 HG21 VAL A 12 8.689 -4.510 0.875 1.00 32.10 H new ATOM 0 HG22 VAL A 12 7.674 -3.457 -0.139 1.00 32.10 H new ATOM 0 HG23 VAL A 12 6.929 -4.764 0.812 1.00 32.10 H new ATOM 135 N PRO A 13 6.633 -5.991 -4.346 1.00 21.24 N ATOM 136 CA PRO A 13 6.254 -4.643 -4.752 1.00 40.31 C ATOM 137 C PRO A 13 4.846 -4.286 -4.277 1.00 24.30 C ATOM 138 O PRO A 13 4.036 -5.164 -3.967 1.00 65.34 O ATOM 139 CB PRO A 13 6.380 -4.617 -6.277 1.00 34.33 C ATOM 140 CG PRO A 13 6.172 -6.072 -6.691 1.00 11.22 C ATOM 141 CD PRO A 13 6.744 -6.856 -5.514 1.00 64.15 C ATOM 0 HA PRO A 13 6.900 -3.891 -4.298 1.00 40.31 H new ATOM 0 HB2 PRO A 13 5.633 -3.963 -6.728 1.00 34.33 H new ATOM 0 HB3 PRO A 13 7.357 -4.249 -6.590 1.00 34.33 H new ATOM 0 HG2 PRO A 13 5.118 -6.298 -6.851 1.00 11.22 H new ATOM 0 HG3 PRO A 13 6.692 -6.304 -7.620 1.00 11.22 H new ATOM 0 HD2 PRO A 13 6.194 -7.785 -5.363 1.00 64.15 H new ATOM 0 HD3 PRO A 13 7.783 -7.128 -5.698 1.00 64.15 H new ATOM 149 N CYS A 14 4.542 -2.990 -4.187 1.00 24.10 N ATOM 150 CA CYS A 14 3.230 -2.565 -3.728 1.00 73.35 C ATOM 151 C CYS A 14 2.265 -2.449 -4.912 1.00 1.44 C ATOM 152 O CYS A 14 2.573 -1.745 -5.875 1.00 74.04 O ATOM 153 CB CYS A 14 3.332 -1.256 -2.951 1.00 52.24 C ATOM 154 SG CYS A 14 1.809 -0.789 -2.071 1.00 54.20 S ATOM 0 H CYS A 14 5.180 -2.230 -4.423 1.00 24.10 H new ATOM 0 HA CYS A 14 2.831 -3.318 -3.048 1.00 73.35 H new ATOM 0 HB2 CYS A 14 4.145 -1.338 -2.229 1.00 52.24 H new ATOM 0 HB3 CYS A 14 3.599 -0.456 -3.642 1.00 52.24 H new ATOM 0 HG CYS A 14 2.112 -0.325 -0.895 1.00 54.20 H new ATOM 159 N PRO A 15 1.045 -3.005 -4.812 1.00 30.21 N ATOM 160 CA PRO A 15 0.058 -2.953 -5.885 1.00 53.42 C ATOM 161 C PRO A 15 -0.424 -1.537 -6.210 1.00 24.31 C ATOM 162 O PRO A 15 -1.023 -1.341 -7.261 1.00 71.33 O ATOM 163 CB PRO A 15 -1.109 -3.837 -5.442 1.00 1.34 C ATOM 164 CG PRO A 15 -0.946 -3.960 -3.929 1.00 62.51 C ATOM 165 CD PRO A 15 0.560 -3.845 -3.729 1.00 23.02 C ATOM 0 HA PRO A 15 0.514 -3.307 -6.809 1.00 53.42 H new ATOM 0 HB2 PRO A 15 -2.068 -3.388 -5.702 1.00 1.34 H new ATOM 0 HB3 PRO A 15 -1.073 -4.813 -5.925 1.00 1.34 H new ATOM 0 HG2 PRO A 15 -1.483 -3.172 -3.401 1.00 62.51 H new ATOM 0 HG3 PRO A 15 -1.330 -4.911 -3.559 1.00 62.51 H new ATOM 0 HD2 PRO A 15 0.792 -3.404 -2.759 1.00 23.02 H new ATOM 0 HD3 PRO A 15 1.033 -4.827 -3.755 1.00 23.02 H new ATOM 173 N GLY A 16 -0.163 -0.529 -5.372 1.00 62.51 N ATOM 174 CA GLY A 16 -0.601 0.827 -5.665 1.00 5.51 C ATOM 175 C GLY A 16 -2.030 0.970 -5.216 1.00 72.42 C ATOM 176 O GLY A 16 -2.268 1.457 -4.117 1.00 63.13 O ATOM 0 H GLY A 16 0.346 -0.631 -4.494 1.00 62.51 H new ATOM 0 HA2 GLY A 16 0.033 1.550 -5.151 1.00 5.51 H new ATOM 0 HA3 GLY A 16 -0.516 1.031 -6.732 1.00 5.51 H new ATOM 180 N GLY A 17 -2.958 0.476 -6.028 1.00 44.12 N ATOM 181 CA GLY A 17 -4.371 0.520 -5.741 1.00 10.54 C ATOM 182 C GLY A 17 -4.866 -0.827 -5.280 1.00 54.44 C ATOM 183 O GLY A 17 -5.323 -0.920 -4.142 1.00 41.11 O ATOM 0 H GLY A 17 -2.737 0.028 -6.917 1.00 44.12 H new ATOM 0 HA2 GLY A 17 -4.567 1.267 -4.972 1.00 10.54 H new ATOM 0 HA3 GLY A 17 -4.918 0.828 -6.632 1.00 10.54 H new ATOM 187 N THR A 18 -4.740 -1.846 -6.128 1.00 35.31 N ATOM 188 CA THR A 18 -5.157 -3.239 -5.982 1.00 71.44 C ATOM 189 C THR A 18 -4.780 -3.900 -4.642 1.00 65.41 C ATOM 190 O THR A 18 -3.880 -4.740 -4.569 1.00 52.24 O ATOM 191 CB THR A 18 -4.636 -4.033 -7.203 1.00 15.44 C ATOM 192 OG1 THR A 18 -4.621 -3.242 -8.382 1.00 15.55 O ATOM 193 CG2 THR A 18 -5.512 -5.252 -7.456 1.00 23.04 C ATOM 0 H THR A 18 -4.294 -1.699 -7.034 1.00 35.31 H new ATOM 0 HA THR A 18 -6.247 -3.253 -5.957 1.00 71.44 H new ATOM 0 HB THR A 18 -3.616 -4.338 -6.969 1.00 15.44 H new ATOM 0 HG1 THR A 18 -4.284 -3.777 -9.131 1.00 15.55 H new ATOM 0 HG21 THR A 18 -5.132 -5.800 -8.318 1.00 23.04 H new ATOM 0 HG22 THR A 18 -5.497 -5.899 -6.579 1.00 23.04 H new ATOM 0 HG23 THR A 18 -6.535 -4.931 -7.652 1.00 23.04 H new ATOM 201 N GLY A 19 -5.479 -3.565 -3.560 1.00 23.02 N ATOM 202 CA GLY A 19 -5.207 -4.119 -2.250 1.00 74.23 C ATOM 203 C GLY A 19 -4.171 -3.325 -1.458 1.00 65.51 C ATOM 204 O GLY A 19 -3.610 -3.878 -0.505 1.00 61.31 O ATOM 0 H GLY A 19 -6.251 -2.899 -3.575 1.00 23.02 H new ATOM 0 HA2 GLY A 19 -6.136 -4.159 -1.681 1.00 74.23 H new ATOM 0 HA3 GLY A 19 -4.858 -5.145 -2.363 1.00 74.23 H new ATOM 208 N CYS A 20 -3.803 -2.087 -1.836 1.00 22.22 N ATOM 209 CA CYS A 20 -2.832 -1.343 -1.025 1.00 42.24 C ATOM 210 C CYS A 20 -3.557 -0.989 0.283 1.00 33.52 C ATOM 211 O CYS A 20 -4.484 -0.177 0.252 1.00 62.44 O ATOM 212 CB CYS A 20 -2.300 -0.096 -1.725 1.00 33.11 C ATOM 213 SG CYS A 20 -1.052 0.875 -0.810 1.00 53.12 S ATOM 0 H CYS A 20 -4.148 -1.600 -2.663 1.00 22.22 H new ATOM 0 HA CYS A 20 -1.947 -1.953 -0.844 1.00 42.24 H new ATOM 0 HB2 CYS A 20 -1.867 -0.397 -2.679 1.00 33.11 H new ATOM 0 HB3 CYS A 20 -3.144 0.556 -1.950 1.00 33.11 H new ATOM 0 HG CYS A 20 0.138 0.457 -1.123 1.00 53.12 H new ATOM 218 N ARG A 21 -3.117 -1.544 1.421 1.00 41.11 N ATOM 219 CA ARG A 21 -3.740 -1.320 2.741 1.00 32.32 C ATOM 220 C ARG A 21 -3.898 0.148 3.141 1.00 32.32 C ATOM 221 O ARG A 21 -4.787 0.492 3.914 1.00 22.43 O ATOM 222 CB ARG A 21 -2.923 -2.034 3.833 1.00 75.04 C ATOM 223 CG ARG A 21 -3.133 -3.547 3.945 1.00 61.44 C ATOM 224 CD ARG A 21 -4.479 -3.930 4.577 1.00 13.23 C ATOM 225 NE ARG A 21 -4.375 -5.226 5.269 1.00 32.22 N ATOM 226 CZ ARG A 21 -4.146 -5.408 6.578 1.00 0.21 C ATOM 227 NH1 ARG A 21 -4.002 -4.376 7.406 1.00 70.23 N ATOM 228 NH2 ARG A 21 -4.030 -6.640 7.052 1.00 12.04 N ATOM 0 H ARG A 21 -2.311 -2.168 1.455 1.00 41.11 H new ATOM 0 HA ARG A 21 -4.747 -1.728 2.650 1.00 32.32 H new ATOM 0 HB2 ARG A 21 -1.865 -1.846 3.649 1.00 75.04 H new ATOM 0 HB3 ARG A 21 -3.165 -1.581 4.795 1.00 75.04 H new ATOM 0 HG2 ARG A 21 -3.067 -3.990 2.951 1.00 61.44 H new ATOM 0 HG3 ARG A 21 -2.326 -3.976 4.539 1.00 61.44 H new ATOM 0 HD2 ARG A 21 -4.789 -3.159 5.282 1.00 13.23 H new ATOM 0 HD3 ARG A 21 -5.247 -3.984 3.806 1.00 13.23 H new ATOM 0 HE ARG A 21 -4.488 -6.064 4.699 1.00 32.22 H new ATOM 0 HH11 ARG A 21 -4.065 -3.423 7.049 1.00 70.23 H new ATOM 0 HH12 ARG A 21 -3.828 -4.538 8.398 1.00 70.23 H new ATOM 0 HH21 ARG A 21 -4.115 -7.439 6.423 1.00 12.04 H new ATOM 0 HH22 ARG A 21 -3.856 -6.790 8.046 1.00 12.04 H new ATOM 242 N CYS A 22 -3.048 1.023 2.608 1.00 62.21 N ATOM 243 CA CYS A 22 -3.077 2.447 2.910 1.00 52.24 C ATOM 244 C CYS A 22 -4.375 3.146 2.482 1.00 11.34 C ATOM 245 O CYS A 22 -4.646 4.232 2.989 1.00 21.43 O ATOM 246 CB CYS A 22 -1.921 3.139 2.181 1.00 14.42 C ATOM 247 SG CYS A 22 -0.268 2.421 2.427 1.00 60.14 S ATOM 0 H CYS A 22 -2.315 0.759 1.950 1.00 62.21 H new ATOM 0 HA CYS A 22 -2.997 2.527 3.994 1.00 52.24 H new ATOM 0 HB2 CYS A 22 -2.140 3.137 1.113 1.00 14.42 H new ATOM 0 HB3 CYS A 22 -1.892 4.181 2.498 1.00 14.42 H new ATOM 0 HG CYS A 22 -0.036 1.539 1.501 1.00 60.14 H new ATOM 252 N THR A 23 -5.142 2.599 1.534 1.00 14.45 N ATOM 253 CA THR A 23 -6.364 3.259 1.093 1.00 11.12 C ATOM 254 C THR A 23 -7.462 3.131 2.158 1.00 65.34 C ATOM 255 O THR A 23 -7.585 2.072 2.785 1.00 22.22 O ATOM 256 CB THR A 23 -6.735 2.719 -0.303 1.00 73.10 C ATOM 257 OG1 THR A 23 -7.354 3.723 -1.079 1.00 23.13 O ATOM 258 CG2 THR A 23 -7.580 1.444 -0.303 1.00 21.13 C ATOM 0 H THR A 23 -4.939 1.715 1.067 1.00 14.45 H new ATOM 0 HA THR A 23 -6.222 4.334 0.982 1.00 11.12 H new ATOM 0 HB THR A 23 -5.785 2.431 -0.753 1.00 73.10 H new ATOM 0 HG1 THR A 23 -7.580 3.362 -1.961 1.00 23.13 H new ATOM 0 HG21 THR A 23 -7.788 1.145 -1.330 1.00 21.13 H new ATOM 0 HG22 THR A 23 -7.036 0.647 0.204 1.00 21.13 H new ATOM 0 HG23 THR A 23 -8.519 1.630 0.218 1.00 21.13 H new