USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=9 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 164:sc= 0.265 USER MOD Set 1.2: A 8 CYS SG : rot -129:sc= 0.361 USER MOD Set 1.3: A 10 CYS SG : rot 41:sc= 1.6 USER MOD Set 1.4: A 14 CYS SG : rot 72:sc= 0.607 USER MOD Set 1.5: A 20 CYS SG : rot 175:sc= -0.151 USER MOD Set 1.6: A 22 CYS SG : rot -31:sc= 0.0493 USER MOD Single : A 7 LYS NZ :NH3+ 169:sc=-0.00516 (180deg=-0.112) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0335 USER MOD Single : A 23 THR OG1 : rot 180:sc=-0.00737 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 3.866 0.642 -3.697 1.00 63.52 N ATOM 27 CA CYS A 4 3.278 1.617 -2.806 1.00 24.31 C ATOM 28 C CYS A 4 4.183 2.812 -2.547 1.00 20.42 C ATOM 29 O CYS A 4 5.321 2.844 -3.000 1.00 3.43 O ATOM 30 CB CYS A 4 2.909 0.920 -1.508 1.00 24.34 C ATOM 31 SG CYS A 4 1.603 1.835 -0.635 1.00 32.43 S ATOM 0 HA CYS A 4 2.388 2.025 -3.285 1.00 24.31 H new ATOM 0 HB2 CYS A 4 2.571 -0.095 -1.718 1.00 24.34 H new ATOM 0 HB3 CYS A 4 3.790 0.837 -0.871 1.00 24.34 H new ATOM 0 HG CYS A 4 1.065 1.069 0.267 1.00 32.43 H new ATOM 36 N ASP A 5 3.640 3.765 -1.790 1.00 73.12 N ATOM 37 CA ASP A 5 4.250 4.999 -1.362 1.00 53.22 C ATOM 38 C ASP A 5 3.892 5.176 0.101 1.00 22.25 C ATOM 39 O ASP A 5 2.915 4.586 0.593 1.00 14.30 O ATOM 40 CB ASP A 5 3.696 6.191 -2.139 1.00 0.34 C ATOM 41 CG ASP A 5 3.976 6.085 -3.627 1.00 4.23 C ATOM 42 OD1 ASP A 5 5.155 6.259 -4.002 1.00 3.23 O ATOM 43 OD2 ASP A 5 3.018 5.793 -4.380 1.00 11.10 O ATOM 0 H ASP A 5 2.687 3.676 -1.439 1.00 73.12 H new ATOM 0 HA ASP A 5 5.326 4.955 -1.529 1.00 53.22 H new ATOM 0 HB2 ASP A 5 2.620 6.260 -1.977 1.00 0.34 H new ATOM 0 HB3 ASP A 5 4.136 7.111 -1.753 1.00 0.34 H new ATOM 48 N ASP A 6 4.675 5.998 0.790 1.00 55.24 N ATOM 49 CA ASP A 6 4.479 6.300 2.198 1.00 2.01 C ATOM 50 C ASP A 6 3.230 7.162 2.376 1.00 52.24 C ATOM 51 O ASP A 6 2.602 7.100 3.431 1.00 11.30 O ATOM 52 CB ASP A 6 5.712 6.988 2.785 1.00 4.10 C ATOM 53 CG ASP A 6 5.574 8.505 2.777 1.00 30.44 C ATOM 54 OD1 ASP A 6 5.609 9.097 1.681 1.00 3.21 O ATOM 55 OD2 ASP A 6 5.362 9.063 3.882 1.00 13.21 O ATOM 0 H ASP A 6 5.475 6.479 0.378 1.00 55.24 H new ATOM 0 HA ASP A 6 4.336 5.366 2.741 1.00 2.01 H new ATOM 0 HB2 ASP A 6 5.868 6.643 3.807 1.00 4.10 H new ATOM 0 HB3 ASP A 6 6.595 6.701 2.213 1.00 4.10 H new ATOM 60 N LYS A 7 2.808 7.893 1.329 1.00 23.03 N ATOM 61 CA LYS A 7 1.618 8.747 1.334 1.00 53.14 C ATOM 62 C LYS A 7 0.395 7.920 1.735 1.00 11.23 C ATOM 63 O LYS A 7 -0.560 8.449 2.305 1.00 55.23 O ATOM 64 CB LYS A 7 1.418 9.397 -0.047 1.00 62.15 C ATOM 65 CG LYS A 7 2.462 10.468 -0.418 1.00 24.53 C ATOM 66 CD LYS A 7 2.402 11.705 0.489 1.00 61.42 C ATOM 67 CE LYS A 7 3.166 12.928 -0.051 1.00 23.40 C ATOM 68 NZ LYS A 7 2.612 13.447 -1.322 1.00 34.51 N ATOM 0 H LYS A 7 3.301 7.903 0.436 1.00 23.03 H new ATOM 0 HA LYS A 7 1.751 9.547 2.062 1.00 53.14 H new ATOM 0 HB2 LYS A 7 1.436 8.615 -0.806 1.00 62.15 H new ATOM 0 HB3 LYS A 7 0.427 9.850 -0.079 1.00 62.15 H new ATOM 0 HG2 LYS A 7 3.459 10.031 -0.361 1.00 24.53 H new ATOM 0 HG3 LYS A 7 2.307 10.775 -1.452 1.00 24.53 H new ATOM 0 HD2 LYS A 7 1.358 11.981 0.638 1.00 61.42 H new ATOM 0 HD3 LYS A 7 2.805 11.443 1.467 1.00 61.42 H new ATOM 0 HE2 LYS A 7 3.146 13.720 0.697 1.00 23.40 H new ATOM 0 HE3 LYS A 7 4.211 12.658 -0.201 1.00 23.40 H new ATOM 0 HZ1 LYS A 7 3.042 14.369 -1.537 1.00 34.51 H new ATOM 0 HZ2 LYS A 7 2.822 12.779 -2.091 1.00 34.51 H new ATOM 0 HZ3 LYS A 7 1.582 13.558 -1.232 1.00 34.51 H new ATOM 82 N CYS A 8 0.420 6.611 1.480 1.00 33.55 N ATOM 83 CA CYS A 8 -0.642 5.684 1.827 1.00 44.41 C ATOM 84 C CYS A 8 -0.831 5.573 3.354 1.00 40.44 C ATOM 85 O CYS A 8 -1.901 5.197 3.830 1.00 2.23 O ATOM 86 CB CYS A 8 -0.240 4.316 1.292 1.00 14.34 C ATOM 87 SG CYS A 8 -1.354 2.986 1.781 1.00 24.22 S ATOM 0 H CYS A 8 1.206 6.160 1.012 1.00 33.55 H new ATOM 0 HA CYS A 8 -1.579 6.040 1.398 1.00 44.41 H new ATOM 0 HB2 CYS A 8 -0.198 4.360 0.204 1.00 14.34 H new ATOM 0 HB3 CYS A 8 0.766 4.081 1.641 1.00 14.34 H new ATOM 0 HG CYS A 8 -0.665 2.009 2.293 1.00 24.22 H new ATOM 92 N GLY A 9 0.213 5.841 4.137 1.00 34.34 N ATOM 93 CA GLY A 9 0.178 5.747 5.591 1.00 54.42 C ATOM 94 C GLY A 9 0.577 4.344 6.033 1.00 1.12 C ATOM 95 O GLY A 9 0.211 3.898 7.120 1.00 0.43 O ATOM 0 H GLY A 9 1.119 6.134 3.771 1.00 34.34 H new ATOM 0 HA2 GLY A 9 0.855 6.481 6.027 1.00 54.42 H new ATOM 0 HA3 GLY A 9 -0.823 5.981 5.955 1.00 54.42 H new ATOM 99 N CYS A 10 1.228 3.589 5.147 1.00 73.02 N ATOM 100 CA CYS A 10 1.714 2.253 5.390 1.00 24.31 C ATOM 101 C CYS A 10 3.058 2.136 4.709 1.00 40.53 C ATOM 102 O CYS A 10 3.296 2.844 3.728 1.00 44.14 O ATOM 103 CB CYS A 10 0.791 1.166 4.835 1.00 72.32 C ATOM 104 SG CYS A 10 1.126 0.542 3.144 1.00 34.24 S ATOM 0 H CYS A 10 1.434 3.917 4.203 1.00 73.02 H new ATOM 0 HA CYS A 10 1.770 2.101 6.468 1.00 24.31 H new ATOM 0 HB2 CYS A 10 0.825 0.317 5.518 1.00 72.32 H new ATOM 0 HB3 CYS A 10 -0.229 1.550 4.854 1.00 72.32 H new ATOM 0 HG CYS A 10 2.409 0.413 2.975 1.00 34.24 H new ATOM 109 N ALA A 11 3.819 1.131 5.124 1.00 1.54 N ATOM 110 CA ALA A 11 5.125 0.853 4.589 1.00 30.05 C ATOM 111 C ALA A 11 5.062 0.661 3.078 1.00 33.10 C ATOM 112 O ALA A 11 4.090 0.110 2.532 1.00 73.01 O ATOM 113 CB ALA A 11 5.697 -0.405 5.253 1.00 4.45 C ATOM 0 H ALA A 11 3.531 0.481 5.855 1.00 1.54 H new ATOM 0 HA ALA A 11 5.775 1.703 4.799 1.00 30.05 H new ATOM 0 HB1 ALA A 11 6.686 -0.613 4.846 1.00 4.45 H new ATOM 0 HB2 ALA A 11 5.773 -0.246 6.329 1.00 4.45 H new ATOM 0 HB3 ALA A 11 5.038 -1.251 5.057 1.00 4.45 H new ATOM 119 N VAL A 12 6.108 1.152 2.430 1.00 32.24 N ATOM 120 CA VAL A 12 6.315 1.058 1.005 1.00 15.23 C ATOM 121 C VAL A 12 6.543 -0.426 0.697 1.00 1.15 C ATOM 122 O VAL A 12 5.738 -0.958 -0.072 1.00 60.12 O ATOM 123 CB VAL A 12 7.465 1.977 0.574 1.00 50.23 C ATOM 124 CG1 VAL A 12 7.896 1.626 -0.851 1.00 33.54 C ATOM 125 CG2 VAL A 12 7.000 3.434 0.671 1.00 53.44 C ATOM 0 H VAL A 12 6.862 1.645 2.908 1.00 32.24 H new ATOM 0 HA VAL A 12 5.456 1.404 0.430 1.00 15.23 H new ATOM 0 HB VAL A 12 8.325 1.841 1.229 1.00 50.23 H new ATOM 0 HG11 VAL A 12 8.713 2.280 -1.155 1.00 33.54 H new ATOM 0 HG12 VAL A 12 8.229 0.589 -0.885 1.00 33.54 H new ATOM 0 HG13 VAL A 12 7.053 1.759 -1.529 1.00 33.54 H new ATOM 0 HG21 VAL A 12 7.811 4.096 0.367 1.00 53.44 H new ATOM 0 HG22 VAL A 12 6.142 3.586 0.016 1.00 53.44 H new ATOM 0 HG23 VAL A 12 6.716 3.658 1.699 1.00 53.44 H new ATOM 135 N PRO A 13 7.562 -1.106 1.284 1.00 71.02 N ATOM 136 CA PRO A 13 7.809 -2.521 1.048 1.00 63.23 C ATOM 137 C PRO A 13 6.606 -3.302 1.571 1.00 23.13 C ATOM 138 O PRO A 13 6.491 -3.626 2.755 1.00 5.44 O ATOM 139 CB PRO A 13 9.111 -2.866 1.774 1.00 12.35 C ATOM 140 CG PRO A 13 9.211 -1.813 2.868 1.00 53.22 C ATOM 141 CD PRO A 13 8.591 -0.599 2.196 1.00 14.34 C ATOM 0 HA PRO A 13 7.924 -2.774 -0.006 1.00 63.23 H new ATOM 0 HB2 PRO A 13 9.081 -3.873 2.190 1.00 12.35 H new ATOM 0 HB3 PRO A 13 9.967 -2.825 1.100 1.00 12.35 H new ATOM 0 HG2 PRO A 13 8.666 -2.105 3.766 1.00 53.22 H new ATOM 0 HG3 PRO A 13 10.244 -1.631 3.166 1.00 53.22 H new ATOM 0 HD2 PRO A 13 8.156 0.073 2.935 1.00 14.34 H new ATOM 0 HD3 PRO A 13 9.345 -0.030 1.652 1.00 14.34 H new ATOM 149 N CYS A 14 5.678 -3.600 0.671 1.00 64.32 N ATOM 150 CA CYS A 14 4.458 -4.314 0.982 1.00 25.23 C ATOM 151 C CYS A 14 4.551 -5.793 0.603 1.00 13.33 C ATOM 152 O CYS A 14 4.703 -6.082 -0.581 1.00 32.24 O ATOM 153 CB CYS A 14 3.283 -3.585 0.340 1.00 31.43 C ATOM 154 SG CYS A 14 2.462 -2.575 1.582 1.00 52.01 S ATOM 0 H CYS A 14 5.759 -3.345 -0.313 1.00 64.32 H new ATOM 0 HA CYS A 14 4.296 -4.320 2.060 1.00 25.23 H new ATOM 0 HB2 CYS A 14 3.633 -2.959 -0.481 1.00 31.43 H new ATOM 0 HB3 CYS A 14 2.581 -4.304 -0.083 1.00 31.43 H new ATOM 0 HG CYS A 14 3.217 -1.562 1.886 1.00 52.01 H new ATOM 159 N PRO A 15 4.434 -6.731 1.565 1.00 61.05 N ATOM 160 CA PRO A 15 4.510 -8.172 1.313 1.00 63.31 C ATOM 161 C PRO A 15 3.211 -8.747 0.733 1.00 74.10 C ATOM 162 O PRO A 15 3.069 -9.962 0.582 1.00 14.44 O ATOM 163 CB PRO A 15 4.815 -8.796 2.678 1.00 24.12 C ATOM 164 CG PRO A 15 4.114 -7.854 3.654 1.00 64.10 C ATOM 165 CD PRO A 15 4.244 -6.484 2.989 1.00 71.13 C ATOM 0 HA PRO A 15 5.273 -8.392 0.566 1.00 63.31 H new ATOM 0 HB2 PRO A 15 4.429 -9.813 2.752 1.00 24.12 H new ATOM 0 HB3 PRO A 15 5.887 -8.847 2.867 1.00 24.12 H new ATOM 0 HG2 PRO A 15 3.070 -8.132 3.799 1.00 64.10 H new ATOM 0 HG3 PRO A 15 4.587 -7.869 4.636 1.00 64.10 H new ATOM 0 HD2 PRO A 15 3.352 -5.882 3.163 1.00 71.13 H new ATOM 0 HD3 PRO A 15 5.087 -5.931 3.403 1.00 71.13 H new ATOM 173 N GLY A 16 2.208 -7.913 0.473 1.00 41.11 N ATOM 174 CA GLY A 16 0.938 -8.322 -0.077 1.00 53.20 C ATOM 175 C GLY A 16 0.194 -7.093 -0.563 1.00 31.42 C ATOM 176 O GLY A 16 0.544 -5.960 -0.210 1.00 23.31 O ATOM 0 H GLY A 16 2.267 -6.910 0.647 1.00 41.11 H new ATOM 0 HA2 GLY A 16 1.091 -9.020 -0.900 1.00 53.20 H new ATOM 0 HA3 GLY A 16 0.351 -8.844 0.678 1.00 53.20 H new ATOM 180 N GLY A 17 -0.854 -7.326 -1.342 1.00 62.22 N ATOM 181 CA GLY A 17 -1.696 -6.307 -1.935 1.00 41.15 C ATOM 182 C GLY A 17 -3.089 -6.305 -1.328 1.00 42.40 C ATOM 183 O GLY A 17 -3.538 -5.255 -0.869 1.00 63.14 O ATOM 0 H GLY A 17 -1.149 -8.272 -1.585 1.00 62.22 H new ATOM 0 HA2 GLY A 17 -1.237 -5.329 -1.795 1.00 41.15 H new ATOM 0 HA3 GLY A 17 -1.768 -6.474 -3.010 1.00 41.15 H new ATOM 187 N THR A 18 -3.741 -7.463 -1.250 1.00 32.23 N ATOM 188 CA THR A 18 -5.093 -7.608 -0.723 1.00 23.42 C ATOM 189 C THR A 18 -5.174 -7.805 0.796 1.00 62.21 C ATOM 190 O THR A 18 -6.068 -7.244 1.427 1.00 32.01 O ATOM 191 CB THR A 18 -5.731 -8.813 -1.435 1.00 71.14 C ATOM 192 OG1 THR A 18 -4.913 -9.957 -1.261 1.00 25.01 O ATOM 193 CG2 THR A 18 -5.881 -8.571 -2.944 1.00 31.34 C ATOM 0 H THR A 18 -3.333 -8.346 -1.559 1.00 32.23 H new ATOM 0 HA THR A 18 -5.621 -6.674 -0.914 1.00 23.42 H new ATOM 0 HB THR A 18 -6.718 -8.961 -0.997 1.00 71.14 H new ATOM 0 HG1 THR A 18 -5.322 -10.724 -1.714 1.00 25.01 H new ATOM 0 HG21 THR A 18 -6.335 -9.446 -3.409 1.00 31.34 H new ATOM 0 HG22 THR A 18 -6.515 -7.700 -3.112 1.00 31.34 H new ATOM 0 HG23 THR A 18 -4.899 -8.395 -3.384 1.00 31.34 H new ATOM 201 N GLY A 19 -4.231 -8.544 1.393 1.00 2.53 N ATOM 202 CA GLY A 19 -4.211 -8.846 2.829 1.00 52.34 C ATOM 203 C GLY A 19 -3.831 -7.661 3.701 1.00 54.24 C ATOM 204 O GLY A 19 -4.190 -7.599 4.877 1.00 43.24 O ATOM 0 H GLY A 19 -3.449 -8.955 0.884 1.00 2.53 H new ATOM 0 HA2 GLY A 19 -5.196 -9.205 3.129 1.00 52.34 H new ATOM 0 HA3 GLY A 19 -3.507 -9.658 3.010 1.00 52.34 H new ATOM 208 N CYS A 20 -3.066 -6.728 3.142 1.00 30.31 N ATOM 209 CA CYS A 20 -2.640 -5.529 3.846 1.00 70.12 C ATOM 210 C CYS A 20 -3.860 -4.589 4.021 1.00 64.35 C ATOM 211 O CYS A 20 -4.919 -4.860 3.452 1.00 53.31 O ATOM 212 CB CYS A 20 -1.466 -4.957 3.049 1.00 61.12 C ATOM 213 SG CYS A 20 -0.746 -3.467 3.759 1.00 62.31 S ATOM 0 H CYS A 20 -2.724 -6.785 2.183 1.00 30.31 H new ATOM 0 HA CYS A 20 -2.284 -5.706 4.861 1.00 70.12 H new ATOM 0 HB2 CYS A 20 -0.691 -5.719 2.969 1.00 61.12 H new ATOM 0 HB3 CYS A 20 -1.802 -4.737 2.036 1.00 61.12 H new ATOM 0 HG CYS A 20 0.300 -3.120 3.070 1.00 62.31 H new ATOM 218 N ARG A 21 -3.765 -3.474 4.762 1.00 11.13 N ATOM 219 CA ARG A 21 -4.911 -2.568 4.958 1.00 63.43 C ATOM 220 C ARG A 21 -4.789 -1.290 4.126 1.00 3.00 C ATOM 221 O ARG A 21 -5.027 -0.198 4.626 1.00 10.22 O ATOM 222 CB ARG A 21 -5.213 -2.345 6.455 1.00 41.33 C ATOM 223 CG ARG A 21 -4.103 -1.638 7.245 1.00 24.44 C ATOM 224 CD ARG A 21 -4.632 -0.958 8.508 1.00 4.21 C ATOM 225 NE ARG A 21 -4.800 -1.880 9.644 1.00 75.41 N ATOM 226 CZ ARG A 21 -4.683 -1.530 10.931 1.00 54.03 C ATOM 227 NH1 ARG A 21 -4.563 -0.250 11.277 1.00 25.23 N ATOM 228 NH2 ARG A 21 -4.663 -2.476 11.855 1.00 0.52 N ATOM 0 H ARG A 21 -2.911 -3.178 5.234 1.00 11.13 H new ATOM 0 HA ARG A 21 -5.801 -3.059 4.564 1.00 63.43 H new ATOM 0 HB2 ARG A 21 -6.128 -1.760 6.542 1.00 41.33 H new ATOM 0 HB3 ARG A 21 -5.408 -3.312 6.918 1.00 41.33 H new ATOM 0 HG2 ARG A 21 -3.337 -2.363 7.519 1.00 24.44 H new ATOM 0 HG3 ARG A 21 -3.624 -0.894 6.608 1.00 24.44 H new ATOM 0 HD2 ARG A 21 -3.947 -0.160 8.796 1.00 4.21 H new ATOM 0 HD3 ARG A 21 -5.591 -0.490 8.285 1.00 4.21 H new ATOM 0 HE ARG A 21 -5.021 -2.854 9.436 1.00 75.41 H new ATOM 0 HH11 ARG A 21 -4.560 0.474 10.559 1.00 25.23 H new ATOM 0 HH12 ARG A 21 -4.474 0.006 12.260 1.00 25.23 H new ATOM 0 HH21 ARG A 21 -4.736 -3.456 11.583 1.00 0.52 H new ATOM 0 HH22 ARG A 21 -4.574 -2.225 12.840 1.00 0.52 H new ATOM 242 N CYS A 22 -4.311 -1.390 2.880 1.00 33.23 N ATOM 243 CA CYS A 22 -4.183 -0.219 2.012 1.00 20.44 C ATOM 244 C CYS A 22 -5.553 0.318 1.608 1.00 61.24 C ATOM 245 O CYS A 22 -5.634 1.506 1.307 1.00 4.34 O ATOM 246 CB CYS A 22 -3.405 -0.548 0.733 1.00 25.33 C ATOM 247 SG CYS A 22 -1.612 -0.819 0.871 1.00 25.23 S ATOM 0 H CYS A 22 -4.009 -2.266 2.454 1.00 33.23 H new ATOM 0 HA CYS A 22 -3.641 0.533 2.586 1.00 20.44 H new ATOM 0 HB2 CYS A 22 -3.845 -1.444 0.295 1.00 25.33 H new ATOM 0 HB3 CYS A 22 -3.566 0.265 0.025 1.00 25.33 H new ATOM 0 HG CYS A 22 -1.136 -0.090 1.836 1.00 25.23 H new ATOM 252 N THR A 23 -6.578 -0.544 1.577 1.00 63.40 N ATOM 253 CA THR A 23 -7.958 -0.235 1.213 1.00 30.10 C ATOM 254 C THR A 23 -7.948 0.711 0.005 1.00 23.42 C ATOM 255 O THR A 23 -8.435 1.841 0.054 1.00 41.23 O ATOM 256 CB THR A 23 -8.727 0.222 2.476 1.00 2.04 C ATOM 257 OG1 THR A 23 -8.007 1.172 3.247 1.00 44.44 O ATOM 258 CG2 THR A 23 -8.964 -0.970 3.414 1.00 24.33 C ATOM 0 H THR A 23 -6.455 -1.527 1.819 1.00 63.40 H new ATOM 0 HA THR A 23 -8.521 -1.102 0.869 1.00 30.10 H new ATOM 0 HB THR A 23 -9.654 0.661 2.107 1.00 2.04 H new ATOM 0 HG1 THR A 23 -8.538 1.427 4.030 1.00 44.44 H new ATOM 0 HG21 THR A 23 -9.506 -0.635 4.298 1.00 24.33 H new ATOM 0 HG22 THR A 23 -9.549 -1.730 2.896 1.00 24.33 H new ATOM 0 HG23 THR A 23 -8.005 -1.393 3.714 1.00 24.33 H new