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 8 CYS SG : rot -22:sc= 0.376 USER MOD Set 1.2: A 10 CYS SG : rot 44:sc= 0.549 USER MOD Set 1.3: A 14 CYS SG : rot -114:sc= 0.231 USER MOD Set 1.4: A 20 CYS SG : rot 153:sc= 0.688 USER MOD Set 1.5: A 22 CYS SG : rot 65:sc= 0.212 USER MOD Single : A 4 CYS SG : rot 180:sc= 0.0615 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.106 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 5.872 0.470 -3.768 1.00 11.20 N ATOM 27 CA CYS A 4 5.266 1.589 -3.083 1.00 51.13 C ATOM 28 C CYS A 4 6.275 2.398 -2.293 1.00 64.22 C ATOM 29 O CYS A 4 7.402 1.956 -2.066 1.00 4.41 O ATOM 30 CB CYS A 4 4.228 1.068 -2.109 1.00 71.51 C ATOM 31 SG CYS A 4 2.947 2.318 -1.847 1.00 43.24 S ATOM 0 HA CYS A 4 4.825 2.233 -3.844 1.00 51.13 H new ATOM 0 HB2 CYS A 4 3.781 0.152 -2.496 1.00 71.51 H new ATOM 0 HB3 CYS A 4 4.701 0.815 -1.160 1.00 71.51 H new ATOM 0 HG CYS A 4 2.060 1.862 -1.013 1.00 43.24 H new ATOM 36 N ASP A 5 5.806 3.534 -1.784 1.00 22.24 N ATOM 37 CA ASP A 5 6.552 4.486 -0.994 1.00 22.32 C ATOM 38 C ASP A 5 5.654 4.997 0.123 1.00 20.32 C ATOM 39 O ASP A 5 4.440 4.742 0.105 1.00 61.13 O ATOM 40 CB ASP A 5 6.984 5.631 -1.905 1.00 4.32 C ATOM 41 CG ASP A 5 7.961 5.141 -2.959 1.00 62.31 C ATOM 42 OD1 ASP A 5 9.102 4.785 -2.602 1.00 74.34 O ATOM 43 OD2 ASP A 5 7.533 4.961 -4.123 1.00 12.44 O ATOM 0 H ASP A 5 4.838 3.823 -1.925 1.00 22.24 H new ATOM 0 HA ASP A 5 7.437 4.027 -0.553 1.00 22.32 H new ATOM 0 HB2 ASP A 5 6.110 6.067 -2.388 1.00 4.32 H new ATOM 0 HB3 ASP A 5 7.447 6.419 -1.311 1.00 4.32 H new ATOM 48 N ASP A 6 6.235 5.721 1.083 1.00 61.22 N ATOM 49 CA ASP A 6 5.487 6.256 2.218 1.00 44.14 C ATOM 50 C ASP A 6 4.563 7.385 1.792 1.00 10.13 C ATOM 51 O ASP A 6 3.486 7.507 2.366 1.00 44.31 O ATOM 52 CB ASP A 6 6.399 6.748 3.339 1.00 50.04 C ATOM 53 CG ASP A 6 5.523 7.224 4.500 1.00 62.44 C ATOM 54 OD1 ASP A 6 4.963 6.362 5.217 1.00 61.31 O ATOM 55 OD2 ASP A 6 5.348 8.450 4.675 1.00 74.04 O ATOM 0 H ASP A 6 7.229 5.950 1.094 1.00 61.22 H new ATOM 0 HA ASP A 6 4.892 5.427 2.601 1.00 44.14 H new ATOM 0 HB2 ASP A 6 7.062 5.948 3.667 1.00 50.04 H new ATOM 0 HB3 ASP A 6 7.032 7.561 2.984 1.00 50.04 H new ATOM 60 N LYS A 7 4.915 8.134 0.735 1.00 23.55 N ATOM 61 CA LYS A 7 4.122 9.252 0.200 1.00 71.55 C ATOM 62 C LYS A 7 2.657 8.876 -0.014 1.00 2.11 C ATOM 63 O LYS A 7 1.746 9.684 0.123 1.00 2.11 O ATOM 64 CB LYS A 7 4.749 9.814 -1.084 1.00 34.33 C ATOM 65 CG LYS A 7 5.185 8.784 -2.137 1.00 43.22 C ATOM 66 CD LYS A 7 5.812 9.405 -3.396 1.00 62.31 C ATOM 67 CE LYS A 7 4.848 10.363 -4.102 1.00 61.12 C ATOM 68 NZ LYS A 7 5.230 10.651 -5.498 1.00 4.00 N ATOM 0 H LYS A 7 5.779 7.975 0.217 1.00 23.55 H new ATOM 0 HA LYS A 7 4.136 10.039 0.954 1.00 71.55 H new ATOM 0 HB2 LYS A 7 4.032 10.493 -1.546 1.00 34.33 H new ATOM 0 HB3 LYS A 7 5.619 10.409 -0.807 1.00 34.33 H new ATOM 0 HG2 LYS A 7 5.903 8.100 -1.685 1.00 43.22 H new ATOM 0 HG3 LYS A 7 4.319 8.190 -2.430 1.00 43.22 H new ATOM 0 HD2 LYS A 7 6.721 9.941 -3.122 1.00 62.31 H new ATOM 0 HD3 LYS A 7 6.105 8.612 -4.084 1.00 62.31 H new ATOM 0 HE2 LYS A 7 3.846 9.935 -4.088 1.00 61.12 H new ATOM 0 HE3 LYS A 7 4.803 11.299 -3.544 1.00 61.12 H new ATOM 0 HZ1 LYS A 7 4.539 11.304 -5.919 1.00 4.00 H new ATOM 0 HZ2 LYS A 7 6.174 11.087 -5.517 1.00 4.00 H new ATOM 0 HZ3 LYS A 7 5.247 9.765 -6.043 1.00 4.00 H new ATOM 82 N CYS A 8 2.445 7.606 -0.330 1.00 54.33 N ATOM 83 CA CYS A 8 1.158 6.973 -0.553 1.00 75.53 C ATOM 84 C CYS A 8 0.239 6.999 0.693 1.00 22.10 C ATOM 85 O CYS A 8 -0.958 6.738 0.580 1.00 75.42 O ATOM 86 CB CYS A 8 1.462 5.521 -0.898 1.00 12.21 C ATOM 87 SG CYS A 8 0.008 4.500 -1.160 1.00 33.34 S ATOM 0 H CYS A 8 3.218 6.951 -0.444 1.00 54.33 H new ATOM 0 HA CYS A 8 0.628 7.511 -1.339 1.00 75.53 H new ATOM 0 HB2 CYS A 8 2.076 5.495 -1.798 1.00 12.21 H new ATOM 0 HB3 CYS A 8 2.056 5.086 -0.094 1.00 12.21 H new ATOM 0 HG CYS A 8 -1.015 5.042 -0.568 1.00 33.34 H new ATOM 92 N GLY A 9 0.776 7.217 1.894 1.00 75.15 N ATOM 93 CA GLY A 9 0.015 7.258 3.133 1.00 44.03 C ATOM 94 C GLY A 9 -0.179 5.870 3.740 1.00 2.30 C ATOM 95 O GLY A 9 -1.218 5.600 4.341 1.00 5.55 O ATOM 0 H GLY A 9 1.775 7.373 2.030 1.00 75.15 H new ATOM 0 HA2 GLY A 9 0.528 7.898 3.851 1.00 44.03 H new ATOM 0 HA3 GLY A 9 -0.959 7.709 2.944 1.00 44.03 H new ATOM 99 N CYS A 10 0.748 4.933 3.516 1.00 60.43 N ATOM 100 CA CYS A 10 0.690 3.590 4.062 1.00 51.15 C ATOM 101 C CYS A 10 2.089 3.000 4.211 1.00 51.41 C ATOM 102 O CYS A 10 3.028 3.523 3.605 1.00 52.44 O ATOM 103 CB CYS A 10 -0.172 2.716 3.154 1.00 24.41 C ATOM 104 SG CYS A 10 0.639 1.860 1.775 1.00 42.24 S ATOM 0 H CYS A 10 1.572 5.099 2.938 1.00 60.43 H new ATOM 0 HA CYS A 10 0.244 3.628 5.056 1.00 51.15 H new ATOM 0 HB2 CYS A 10 -0.655 1.963 3.776 1.00 24.41 H new ATOM 0 HB3 CYS A 10 -0.962 3.342 2.740 1.00 24.41 H new ATOM 0 HG CYS A 10 1.753 1.332 2.187 1.00 42.24 H new ATOM 109 N ALA A 11 2.194 1.865 4.913 1.00 45.30 N ATOM 110 CA ALA A 11 3.427 1.115 5.161 1.00 72.12 C ATOM 111 C ALA A 11 4.158 0.929 3.834 1.00 41.21 C ATOM 112 O ALA A 11 3.498 0.628 2.832 1.00 32.33 O ATOM 113 CB ALA A 11 3.079 -0.251 5.758 1.00 40.43 C ATOM 0 H ALA A 11 1.381 1.425 5.344 1.00 45.30 H new ATOM 0 HA ALA A 11 4.064 1.656 5.861 1.00 72.12 H new ATOM 0 HB1 ALA A 11 3.995 -0.811 5.943 1.00 40.43 H new ATOM 0 HB2 ALA A 11 2.543 -0.112 6.697 1.00 40.43 H new ATOM 0 HB3 ALA A 11 2.451 -0.804 5.060 1.00 40.43 H new ATOM 119 N VAL A 12 5.476 1.121 3.793 1.00 23.50 N ATOM 120 CA VAL A 12 6.246 0.988 2.561 1.00 52.51 C ATOM 121 C VAL A 12 6.195 -0.447 2.015 1.00 10.41 C ATOM 122 O VAL A 12 5.489 -0.618 1.009 1.00 54.42 O ATOM 123 CB VAL A 12 7.652 1.612 2.671 1.00 1.11 C ATOM 124 CG1 VAL A 12 8.393 1.409 1.347 1.00 5.50 C ATOM 125 CG2 VAL A 12 7.553 3.108 2.980 1.00 12.32 C ATOM 0 H VAL A 12 6.035 1.371 4.608 1.00 23.50 H new ATOM 0 HA VAL A 12 5.764 1.590 1.791 1.00 52.51 H new ATOM 0 HB VAL A 12 8.195 1.126 3.482 1.00 1.11 H new ATOM 0 HG11 VAL A 12 9.388 1.848 1.416 1.00 5.50 H new ATOM 0 HG12 VAL A 12 8.480 0.343 1.138 1.00 5.50 H new ATOM 0 HG13 VAL A 12 7.839 1.892 0.542 1.00 5.50 H new ATOM 0 HG21 VAL A 12 8.555 3.531 3.054 1.00 12.32 H new ATOM 0 HG22 VAL A 12 7.005 3.609 2.182 1.00 12.32 H new ATOM 0 HG23 VAL A 12 7.028 3.250 3.925 1.00 12.32 H new ATOM 135 N PRO A 13 6.881 -1.451 2.614 1.00 3.15 N ATOM 136 CA PRO A 13 6.872 -2.827 2.138 1.00 31.14 C ATOM 137 C PRO A 13 5.482 -3.406 2.360 1.00 42.11 C ATOM 138 O PRO A 13 5.163 -4.028 3.374 1.00 74.22 O ATOM 139 CB PRO A 13 7.974 -3.566 2.891 1.00 62.40 C ATOM 140 CG PRO A 13 8.050 -2.811 4.211 1.00 21.13 C ATOM 141 CD PRO A 13 7.742 -1.374 3.793 1.00 61.14 C ATOM 0 HA PRO A 13 7.076 -2.916 1.071 1.00 31.14 H new ATOM 0 HB2 PRO A 13 7.726 -4.617 3.040 1.00 62.40 H new ATOM 0 HB3 PRO A 13 8.921 -3.535 2.353 1.00 62.40 H new ATOM 0 HG2 PRO A 13 7.326 -3.186 4.935 1.00 21.13 H new ATOM 0 HG3 PRO A 13 9.035 -2.897 4.671 1.00 21.13 H new ATOM 0 HD2 PRO A 13 7.245 -0.835 4.600 1.00 61.14 H new ATOM 0 HD3 PRO A 13 8.660 -0.832 3.566 1.00 61.14 H new ATOM 149 N CYS A 14 4.629 -3.170 1.378 1.00 73.32 N ATOM 150 CA CYS A 14 3.259 -3.620 1.422 1.00 11.31 C ATOM 151 C CYS A 14 3.163 -5.137 1.281 1.00 50.11 C ATOM 152 O CYS A 14 3.821 -5.688 0.396 1.00 51.14 O ATOM 153 CB CYS A 14 2.466 -2.931 0.319 1.00 31.53 C ATOM 154 SG CYS A 14 0.873 -2.389 0.944 1.00 71.33 S ATOM 0 H CYS A 14 4.873 -2.660 0.529 1.00 73.32 H new ATOM 0 HA CYS A 14 2.839 -3.357 2.393 1.00 11.31 H new ATOM 0 HB2 CYS A 14 3.025 -2.076 -0.061 1.00 31.53 H new ATOM 0 HB3 CYS A 14 2.323 -3.615 -0.517 1.00 31.53 H new ATOM 0 HG CYS A 14 -0.074 -3.056 0.354 1.00 71.33 H new ATOM 159 N PRO A 15 2.317 -5.818 2.072 1.00 62.11 N ATOM 160 CA PRO A 15 2.172 -7.260 1.964 1.00 62.33 C ATOM 161 C PRO A 15 1.490 -7.612 0.640 1.00 74.44 C ATOM 162 O PRO A 15 1.862 -8.601 0.010 1.00 35.41 O ATOM 163 CB PRO A 15 1.354 -7.688 3.180 1.00 65.13 C ATOM 164 CG PRO A 15 0.569 -6.443 3.567 1.00 12.35 C ATOM 165 CD PRO A 15 1.491 -5.300 3.153 1.00 41.53 C ATOM 0 HA PRO A 15 3.128 -7.783 1.958 1.00 62.33 H new ATOM 0 HB2 PRO A 15 0.689 -8.518 2.939 1.00 65.13 H new ATOM 0 HB3 PRO A 15 1.998 -8.021 3.994 1.00 65.13 H new ATOM 0 HG2 PRO A 15 -0.389 -6.395 3.049 1.00 12.35 H new ATOM 0 HG3 PRO A 15 0.355 -6.419 4.635 1.00 12.35 H new ATOM 0 HD2 PRO A 15 0.915 -4.435 2.823 1.00 41.53 H new ATOM 0 HD3 PRO A 15 2.106 -4.973 3.991 1.00 41.53 H new ATOM 173 N GLY A 16 0.522 -6.800 0.209 1.00 74.13 N ATOM 174 CA GLY A 16 -0.230 -6.956 -1.023 1.00 4.01 C ATOM 175 C GLY A 16 -0.513 -5.587 -1.634 1.00 22.32 C ATOM 176 O GLY A 16 -0.127 -4.549 -1.088 1.00 23.34 O ATOM 0 H GLY A 16 0.233 -5.979 0.740 1.00 74.13 H new ATOM 0 HA2 GLY A 16 0.332 -7.569 -1.727 1.00 4.01 H new ATOM 0 HA3 GLY A 16 -1.167 -7.476 -0.824 1.00 4.01 H new ATOM 180 N GLY A 17 -1.174 -5.580 -2.782 1.00 20.32 N ATOM 181 CA GLY A 17 -1.545 -4.430 -3.571 1.00 44.34 C ATOM 182 C GLY A 17 -3.016 -4.147 -3.372 1.00 75.22 C ATOM 183 O GLY A 17 -3.398 -3.481 -2.415 1.00 51.24 O ATOM 0 H GLY A 17 -1.486 -6.450 -3.214 1.00 20.32 H new ATOM 0 HA2 GLY A 17 -0.952 -3.564 -3.276 1.00 44.34 H new ATOM 0 HA3 GLY A 17 -1.337 -4.614 -4.625 1.00 44.34 H new ATOM 187 N THR A 18 -3.830 -4.739 -4.231 1.00 32.01 N ATOM 188 CA THR A 18 -5.278 -4.654 -4.316 1.00 44.31 C ATOM 189 C THR A 18 -5.961 -4.738 -2.949 1.00 22.33 C ATOM 190 O THR A 18 -6.625 -3.777 -2.560 1.00 73.24 O ATOM 191 CB THR A 18 -5.729 -5.719 -5.334 1.00 42.44 C ATOM 192 OG1 THR A 18 -4.794 -5.713 -6.404 1.00 44.53 O ATOM 193 CG2 THR A 18 -7.125 -5.456 -5.895 1.00 5.22 C ATOM 0 H THR A 18 -3.456 -5.351 -4.957 1.00 32.01 H new ATOM 0 HA THR A 18 -5.592 -3.672 -4.671 1.00 44.31 H new ATOM 0 HB THR A 18 -5.770 -6.682 -4.824 1.00 42.44 H new ATOM 0 HG1 THR A 18 -5.054 -6.384 -7.069 1.00 44.53 H new ATOM 0 HG21 THR A 18 -7.385 -6.240 -6.606 1.00 5.22 H new ATOM 0 HG22 THR A 18 -7.849 -5.450 -5.080 1.00 5.22 H new ATOM 0 HG23 THR A 18 -7.138 -4.490 -6.400 1.00 5.22 H new ATOM 201 N GLY A 19 -5.720 -5.807 -2.174 1.00 12.44 N ATOM 202 CA GLY A 19 -6.310 -6.023 -0.848 1.00 41.24 C ATOM 203 C GLY A 19 -6.075 -4.880 0.148 1.00 40.52 C ATOM 204 O GLY A 19 -6.790 -4.762 1.150 1.00 4.42 O ATOM 0 H GLY A 19 -5.095 -6.561 -2.460 1.00 12.44 H new ATOM 0 HA2 GLY A 19 -7.384 -6.173 -0.962 1.00 41.24 H new ATOM 0 HA3 GLY A 19 -5.902 -6.943 -0.429 1.00 41.24 H new ATOM 208 N CYS A 20 -5.054 -4.049 -0.064 1.00 12.54 N ATOM 209 CA CYS A 20 -4.733 -2.898 0.768 1.00 35.54 C ATOM 210 C CYS A 20 -5.757 -1.795 0.471 1.00 13.53 C ATOM 211 O CYS A 20 -6.743 -2.002 -0.232 1.00 45.13 O ATOM 212 CB CYS A 20 -3.308 -2.446 0.438 1.00 31.20 C ATOM 213 SG CYS A 20 -2.604 -1.213 1.572 1.00 42.12 S ATOM 0 H CYS A 20 -4.409 -4.166 -0.846 1.00 12.54 H new ATOM 0 HA CYS A 20 -4.779 -3.140 1.830 1.00 35.54 H new ATOM 0 HB2 CYS A 20 -2.659 -3.322 0.431 1.00 31.20 H new ATOM 0 HB3 CYS A 20 -3.299 -2.034 -0.571 1.00 31.20 H new ATOM 0 HG CYS A 20 -1.309 -1.329 1.589 1.00 42.12 H new ATOM 218 N ARG A 21 -5.539 -0.607 1.033 1.00 23.44 N ATOM 219 CA ARG A 21 -6.376 0.554 0.828 1.00 51.42 C ATOM 220 C ARG A 21 -5.466 1.624 0.227 1.00 42.01 C ATOM 221 O ARG A 21 -5.207 2.654 0.845 1.00 61.15 O ATOM 222 CB ARG A 21 -7.179 0.909 2.092 1.00 23.31 C ATOM 223 CG ARG A 21 -6.451 1.105 3.437 1.00 34.11 C ATOM 224 CD ARG A 21 -6.248 -0.239 4.150 1.00 43.34 C ATOM 225 NE ARG A 21 -5.467 -0.153 5.393 1.00 25.22 N ATOM 226 CZ ARG A 21 -4.822 -1.193 5.946 1.00 5.25 C ATOM 227 NH1 ARG A 21 -4.875 -2.395 5.385 1.00 50.23 N ATOM 228 NH2 ARG A 21 -4.114 -1.059 7.057 1.00 64.02 N ATOM 0 H ARG A 21 -4.753 -0.430 1.658 1.00 23.44 H new ATOM 0 HA ARG A 21 -7.188 0.395 0.119 1.00 51.42 H new ATOM 0 HB2 ARG A 21 -7.725 1.829 1.882 1.00 23.31 H new ATOM 0 HB3 ARG A 21 -7.921 0.124 2.236 1.00 23.31 H new ATOM 0 HG2 ARG A 21 -5.485 1.580 3.267 1.00 34.11 H new ATOM 0 HG3 ARG A 21 -7.028 1.775 4.073 1.00 34.11 H new ATOM 0 HD2 ARG A 21 -7.224 -0.668 4.377 1.00 43.34 H new ATOM 0 HD3 ARG A 21 -5.749 -0.927 3.468 1.00 43.34 H new ATOM 0 HE ARG A 21 -5.412 0.750 5.863 1.00 25.22 H new ATOM 0 HH11 ARG A 21 -5.409 -2.534 4.527 1.00 50.23 H new ATOM 0 HH12 ARG A 21 -4.382 -3.179 5.812 1.00 50.23 H new ATOM 0 HH21 ARG A 21 -4.049 -0.149 7.514 1.00 64.02 H new ATOM 0 HH22 ARG A 21 -3.634 -1.866 7.456 1.00 64.02 H new ATOM 242 N CYS A 22 -4.788 1.248 -0.868 1.00 20.23 N ATOM 243 CA CYS A 22 -3.863 2.071 -1.633 1.00 64.53 C ATOM 244 C CYS A 22 -4.709 2.899 -2.608 1.00 12.33 C ATOM 245 O CYS A 22 -5.332 3.865 -2.178 1.00 62.20 O ATOM 246 CB CYS A 22 -2.787 1.183 -2.306 1.00 2.31 C ATOM 247 SG CYS A 22 -1.244 0.811 -1.395 1.00 34.44 S ATOM 0 H CYS A 22 -4.881 0.310 -1.257 1.00 20.23 H new ATOM 0 HA CYS A 22 -3.296 2.760 -1.007 1.00 64.53 H new ATOM 0 HB2 CYS A 22 -3.257 0.232 -2.559 1.00 2.31 H new ATOM 0 HB3 CYS A 22 -2.507 1.660 -3.245 1.00 2.31 H new ATOM 0 HG CYS A 22 -1.522 0.097 -0.345 1.00 34.44 H new ATOM 252 N THR A 23 -4.754 2.541 -3.893 1.00 2.05 N ATOM 253 CA THR A 23 -5.540 3.271 -4.882 1.00 35.24 C ATOM 254 C THR A 23 -7.023 3.143 -4.507 1.00 63.21 C ATOM 255 O THR A 23 -7.743 4.142 -4.489 1.00 4.52 O ATOM 256 CB THR A 23 -5.171 2.784 -6.301 1.00 1.12 C ATOM 257 OG1 THR A 23 -5.999 3.345 -7.292 1.00 72.42 O ATOM 258 CG2 THR A 23 -5.236 1.264 -6.484 1.00 53.23 C ATOM 0 H THR A 23 -4.248 1.741 -4.273 1.00 2.05 H new ATOM 0 HA THR A 23 -5.316 4.338 -4.886 1.00 35.24 H new ATOM 0 HB THR A 23 -4.138 3.115 -6.414 1.00 1.12 H new ATOM 0 HG1 THR A 23 -5.728 3.010 -8.172 1.00 72.42 H new ATOM 0 HG21 THR A 23 -4.962 1.009 -7.508 1.00 53.23 H new ATOM 0 HG22 THR A 23 -4.543 0.784 -5.793 1.00 53.23 H new ATOM 0 HG23 THR A 23 -6.249 0.916 -6.282 1.00 53.23 H new