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 -156:sc= 0.702 USER MOD Set 1.2: A 8 CYS SG : rot -21:sc= 0.571 USER MOD Set 1.3: A 10 CYS SG : rot -87:sc= 0.596 USER MOD Set 1.4: A 14 CYS SG : rot 19:sc= 0.903 USER MOD Set 1.5: A 20 CYS SG : rot -94:sc= -0.156 USER MOD Set 1.6: A 22 CYS SG : rot 180:sc= 0.353 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00284 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 5.447 0.070 -3.683 1.00 31.12 N ATOM 27 CA CYS A 4 4.836 1.169 -2.972 1.00 23.21 C ATOM 28 C CYS A 4 5.922 2.117 -2.471 1.00 63.22 C ATOM 29 O CYS A 4 7.072 2.001 -2.891 1.00 40.51 O ATOM 30 CB CYS A 4 3.954 0.565 -1.879 1.00 13.41 C ATOM 31 SG CYS A 4 2.910 1.800 -1.078 1.00 15.42 S ATOM 0 HA CYS A 4 4.195 1.783 -3.605 1.00 23.21 H new ATOM 0 HB2 CYS A 4 3.325 -0.213 -2.312 1.00 13.41 H new ATOM 0 HB3 CYS A 4 4.585 0.085 -1.130 1.00 13.41 H new ATOM 0 HG CYS A 4 2.587 1.389 0.112 1.00 15.42 H new ATOM 36 N ASP A 5 5.544 3.102 -1.664 1.00 62.31 N ATOM 37 CA ASP A 5 6.390 4.094 -1.049 1.00 54.25 C ATOM 38 C ASP A 5 5.702 4.514 0.248 1.00 74.43 C ATOM 39 O ASP A 5 4.639 3.984 0.606 1.00 43.15 O ATOM 40 CB ASP A 5 6.608 5.315 -1.928 1.00 51.34 C ATOM 41 CG ASP A 5 7.941 5.948 -1.576 1.00 3.52 C ATOM 42 OD1 ASP A 5 8.991 5.310 -1.791 1.00 32.35 O ATOM 43 OD2 ASP A 5 7.897 7.085 -1.066 1.00 41.14 O ATOM 0 H ASP A 5 4.564 3.229 -1.410 1.00 62.31 H new ATOM 0 HA ASP A 5 7.377 3.664 -0.877 1.00 54.25 H new ATOM 0 HB2 ASP A 5 6.594 5.029 -2.980 1.00 51.34 H new ATOM 0 HB3 ASP A 5 5.801 6.033 -1.782 1.00 51.34 H new ATOM 48 N ASP A 6 6.335 5.441 0.950 1.00 31.24 N ATOM 49 CA ASP A 6 5.898 5.982 2.236 1.00 61.51 C ATOM 50 C ASP A 6 4.853 7.051 2.038 1.00 11.12 C ATOM 51 O ASP A 6 3.945 7.167 2.859 1.00 12.23 O ATOM 52 CB ASP A 6 7.053 6.614 3.011 1.00 15.23 C ATOM 53 CG ASP A 6 8.051 5.579 3.488 1.00 43.14 C ATOM 54 OD1 ASP A 6 7.845 4.914 4.536 1.00 72.15 O ATOM 55 OD2 ASP A 6 9.106 5.461 2.838 1.00 71.13 O ATOM 0 H ASP A 6 7.208 5.858 0.627 1.00 31.24 H new ATOM 0 HA ASP A 6 5.493 5.141 2.799 1.00 61.51 H new ATOM 0 HB2 ASP A 6 7.560 7.341 2.377 1.00 15.23 H new ATOM 0 HB3 ASP A 6 6.659 7.159 3.868 1.00 15.23 H new ATOM 60 N LYS A 7 4.920 7.776 0.912 1.00 0.44 N ATOM 61 CA LYS A 7 3.969 8.846 0.579 1.00 0.22 C ATOM 62 C LYS A 7 2.542 8.300 0.511 1.00 71.41 C ATOM 63 O LYS A 7 1.561 9.046 0.462 1.00 65.42 O ATOM 64 CB LYS A 7 4.368 9.534 -0.738 1.00 4.45 C ATOM 65 CG LYS A 7 5.793 10.123 -0.765 1.00 33.14 C ATOM 66 CD LYS A 7 6.071 11.219 0.272 1.00 63.13 C ATOM 67 CE LYS A 7 5.191 12.441 0.022 1.00 65.24 C ATOM 68 NZ LYS A 7 5.451 13.538 0.971 1.00 63.25 N ATOM 0 H LYS A 7 5.640 7.636 0.203 1.00 0.44 H new ATOM 0 HA LYS A 7 4.000 9.595 1.370 1.00 0.22 H new ATOM 0 HB2 LYS A 7 4.275 8.812 -1.549 1.00 4.45 H new ATOM 0 HB3 LYS A 7 3.657 10.335 -0.941 1.00 4.45 H new ATOM 0 HG2 LYS A 7 6.506 9.313 -0.612 1.00 33.14 H new ATOM 0 HG3 LYS A 7 5.981 10.530 -1.758 1.00 33.14 H new ATOM 0 HD2 LYS A 7 5.887 10.832 1.274 1.00 63.13 H new ATOM 0 HD3 LYS A 7 7.121 11.507 0.230 1.00 63.13 H new ATOM 0 HE2 LYS A 7 5.356 12.799 -0.994 1.00 65.24 H new ATOM 0 HE3 LYS A 7 4.143 12.148 0.091 1.00 65.24 H new ATOM 0 HZ1 LYS A 7 4.826 14.340 0.754 1.00 63.25 H new ATOM 0 HZ2 LYS A 7 5.268 13.209 1.940 1.00 63.25 H new ATOM 0 HZ3 LYS A 7 6.443 13.840 0.889 1.00 63.25 H new ATOM 82 N CYS A 8 2.406 6.976 0.455 1.00 12.01 N ATOM 83 CA CYS A 8 1.145 6.289 0.422 1.00 33.32 C ATOM 84 C CYS A 8 0.481 6.275 1.809 1.00 62.33 C ATOM 85 O CYS A 8 -0.736 6.111 1.885 1.00 45.43 O ATOM 86 CB CYS A 8 1.435 4.856 0.002 1.00 44.03 C ATOM 87 SG CYS A 8 -0.036 3.830 0.039 1.00 32.11 S ATOM 0 H CYS A 8 3.206 6.344 0.431 1.00 12.01 H new ATOM 0 HA CYS A 8 0.468 6.792 -0.268 1.00 33.32 H new ATOM 0 HB2 CYS A 8 1.854 4.852 -1.004 1.00 44.03 H new ATOM 0 HB3 CYS A 8 2.190 4.431 0.664 1.00 44.03 H new ATOM 0 HG CYS A 8 -0.920 4.368 0.826 1.00 32.11 H new ATOM 92 N GLY A 9 1.237 6.372 2.902 1.00 42.11 N ATOM 93 CA GLY A 9 0.677 6.344 4.250 1.00 74.41 C ATOM 94 C GLY A 9 0.767 4.943 4.860 1.00 33.01 C ATOM 95 O GLY A 9 -0.028 4.592 5.734 1.00 72.21 O ATOM 0 H GLY A 9 2.252 6.472 2.877 1.00 42.11 H new ATOM 0 HA2 GLY A 9 1.210 7.053 4.883 1.00 74.41 H new ATOM 0 HA3 GLY A 9 -0.365 6.664 4.220 1.00 74.41 H new ATOM 99 N CYS A 10 1.646 4.089 4.325 1.00 5.03 N ATOM 100 CA CYS A 10 1.928 2.740 4.766 1.00 43.32 C ATOM 101 C CYS A 10 3.401 2.474 4.495 1.00 14.40 C ATOM 102 O CYS A 10 3.924 3.020 3.521 1.00 15.01 O ATOM 103 CB CYS A 10 1.066 1.729 4.016 1.00 25.14 C ATOM 104 SG CYS A 10 1.601 1.197 2.343 1.00 24.54 S ATOM 0 H CYS A 10 2.212 4.351 3.518 1.00 5.03 H new ATOM 0 HA CYS A 10 1.701 2.637 5.827 1.00 43.32 H new ATOM 0 HB2 CYS A 10 0.984 0.837 4.637 1.00 25.14 H new ATOM 0 HB3 CYS A 10 0.064 2.149 3.926 1.00 25.14 H new ATOM 0 HG CYS A 10 1.130 2.021 1.454 1.00 24.54 H new ATOM 109 N ALA A 11 3.996 1.553 5.249 1.00 61.43 N ATOM 110 CA ALA A 11 5.395 1.188 5.100 1.00 52.42 C ATOM 111 C ALA A 11 5.645 0.666 3.685 1.00 21.31 C ATOM 112 O ALA A 11 4.771 -0.002 3.107 1.00 74.30 O ATOM 113 CB ALA A 11 5.773 0.135 6.145 1.00 35.31 C ATOM 0 H ALA A 11 3.514 1.037 5.985 1.00 61.43 H new ATOM 0 HA ALA A 11 6.019 2.068 5.259 1.00 52.42 H new ATOM 0 HB1 ALA A 11 6.823 -0.134 6.027 1.00 35.31 H new ATOM 0 HB2 ALA A 11 5.612 0.540 7.144 1.00 35.31 H new ATOM 0 HB3 ALA A 11 5.154 -0.752 6.008 1.00 35.31 H new ATOM 119 N VAL A 12 6.831 0.960 3.159 1.00 71.10 N ATOM 120 CA VAL A 12 7.282 0.563 1.833 1.00 74.00 C ATOM 121 C VAL A 12 7.392 -0.957 1.699 1.00 53.24 C ATOM 122 O VAL A 12 6.782 -1.450 0.747 1.00 2.13 O ATOM 123 CB VAL A 12 8.581 1.286 1.427 1.00 64.11 C ATOM 124 CG1 VAL A 12 8.898 1.055 -0.051 1.00 71.10 C ATOM 125 CG2 VAL A 12 8.436 2.786 1.670 1.00 35.32 C ATOM 0 H VAL A 12 7.530 1.503 3.667 1.00 71.10 H new ATOM 0 HA VAL A 12 6.517 0.881 1.125 1.00 74.00 H new ATOM 0 HB VAL A 12 9.393 0.883 2.032 1.00 64.11 H new ATOM 0 HG11 VAL A 12 9.819 1.576 -0.311 1.00 71.10 H new ATOM 0 HG12 VAL A 12 9.021 -0.012 -0.234 1.00 71.10 H new ATOM 0 HG13 VAL A 12 8.080 1.437 -0.662 1.00 71.10 H new ATOM 0 HG21 VAL A 12 9.357 3.292 1.381 1.00 35.32 H new ATOM 0 HG22 VAL A 12 7.608 3.173 1.076 1.00 35.32 H new ATOM 0 HG23 VAL A 12 8.239 2.966 2.727 1.00 35.32 H new ATOM 135 N PRO A 13 8.079 -1.712 2.592 1.00 11.12 N ATOM 136 CA PRO A 13 8.199 -3.167 2.490 1.00 34.20 C ATOM 137 C PRO A 13 6.870 -3.834 2.883 1.00 24.32 C ATOM 138 O PRO A 13 6.737 -4.544 3.878 1.00 65.21 O ATOM 139 CB PRO A 13 9.389 -3.542 3.379 1.00 42.51 C ATOM 140 CG PRO A 13 9.309 -2.509 4.495 1.00 30.24 C ATOM 141 CD PRO A 13 8.849 -1.257 3.752 1.00 13.43 C ATOM 0 HA PRO A 13 8.389 -3.520 1.476 1.00 34.20 H new ATOM 0 HB2 PRO A 13 9.304 -4.559 3.761 1.00 42.51 H new ATOM 0 HB3 PRO A 13 10.334 -3.482 2.838 1.00 42.51 H new ATOM 0 HG2 PRO A 13 8.602 -2.803 5.271 1.00 30.24 H new ATOM 0 HG3 PRO A 13 10.273 -2.361 4.981 1.00 30.24 H new ATOM 0 HD2 PRO A 13 8.238 -0.627 4.398 1.00 13.43 H new ATOM 0 HD3 PRO A 13 9.704 -0.658 3.438 1.00 13.43 H new ATOM 149 N CYS A 14 5.850 -3.583 2.074 1.00 24.03 N ATOM 150 CA CYS A 14 4.491 -4.050 2.176 1.00 2.34 C ATOM 151 C CYS A 14 4.464 -5.587 2.285 1.00 11.34 C ATOM 152 O CYS A 14 5.181 -6.238 1.523 1.00 65.40 O ATOM 153 CB CYS A 14 3.789 -3.526 0.916 1.00 1.50 C ATOM 154 SG CYS A 14 3.307 -1.803 0.968 1.00 21.14 S ATOM 0 H CYS A 14 5.975 -2.989 1.254 1.00 24.03 H new ATOM 0 HA CYS A 14 3.981 -3.689 3.069 1.00 2.34 H new ATOM 0 HB2 CYS A 14 4.451 -3.675 0.063 1.00 1.50 H new ATOM 0 HB3 CYS A 14 2.899 -4.130 0.738 1.00 1.50 H new ATOM 0 HG CYS A 14 3.987 -1.190 1.891 1.00 21.14 H new ATOM 159 N PRO A 15 3.611 -6.180 3.147 1.00 45.10 N ATOM 160 CA PRO A 15 3.499 -7.635 3.342 1.00 22.41 C ATOM 161 C PRO A 15 2.818 -8.364 2.173 1.00 52.11 C ATOM 162 O PRO A 15 2.518 -9.552 2.248 1.00 11.01 O ATOM 163 CB PRO A 15 2.664 -7.805 4.615 1.00 14.42 C ATOM 164 CG PRO A 15 1.788 -6.563 4.631 1.00 2.43 C ATOM 165 CD PRO A 15 2.724 -5.492 4.075 1.00 42.35 C ATOM 0 HA PRO A 15 4.494 -8.075 3.410 1.00 22.41 H new ATOM 0 HB2 PRO A 15 2.068 -8.717 4.585 1.00 14.42 H new ATOM 0 HB3 PRO A 15 3.293 -7.864 5.503 1.00 14.42 H new ATOM 0 HG2 PRO A 15 0.899 -6.686 4.013 1.00 2.43 H new ATOM 0 HG3 PRO A 15 1.446 -6.321 5.637 1.00 2.43 H new ATOM 0 HD2 PRO A 15 2.162 -4.707 3.569 1.00 42.35 H new ATOM 0 HD3 PRO A 15 3.290 -5.014 4.875 1.00 42.35 H new ATOM 173 N GLY A 16 2.498 -7.642 1.110 1.00 65.33 N ATOM 174 CA GLY A 16 1.846 -8.109 -0.083 1.00 63.50 C ATOM 175 C GLY A 16 1.617 -6.859 -0.910 1.00 1.41 C ATOM 176 O GLY A 16 2.367 -5.878 -0.814 1.00 51.33 O ATOM 0 H GLY A 16 2.706 -6.644 1.065 1.00 65.33 H new ATOM 0 HA2 GLY A 16 2.466 -8.829 -0.617 1.00 63.50 H new ATOM 0 HA3 GLY A 16 0.905 -8.608 0.149 1.00 63.50 H new ATOM 180 N GLY A 17 0.533 -6.832 -1.662 1.00 54.40 N ATOM 181 CA GLY A 17 0.199 -5.720 -2.526 1.00 55.30 C ATOM 182 C GLY A 17 -1.282 -5.413 -2.572 1.00 14.32 C ATOM 183 O GLY A 17 -1.625 -4.231 -2.534 1.00 72.25 O ATOM 0 H GLY A 17 -0.147 -7.592 -1.689 1.00 54.40 H new ATOM 0 HA2 GLY A 17 0.735 -4.833 -2.187 1.00 55.30 H new ATOM 0 HA3 GLY A 17 0.548 -5.937 -3.535 1.00 55.30 H new ATOM 187 N THR A 18 -2.151 -6.420 -2.490 1.00 14.25 N ATOM 188 CA THR A 18 -3.592 -6.204 -2.566 1.00 33.35 C ATOM 189 C THR A 18 -4.312 -6.298 -1.216 1.00 21.51 C ATOM 190 O THR A 18 -5.086 -5.390 -0.915 1.00 42.51 O ATOM 191 CB THR A 18 -4.165 -7.148 -3.634 1.00 63.30 C ATOM 192 OG1 THR A 18 -3.403 -7.012 -4.821 1.00 61.44 O ATOM 193 CG2 THR A 18 -5.624 -6.797 -3.938 1.00 10.45 C ATOM 0 H THR A 18 -1.879 -7.396 -2.371 1.00 14.25 H new ATOM 0 HA THR A 18 -3.774 -5.171 -2.864 1.00 33.35 H new ATOM 0 HB THR A 18 -4.119 -8.172 -3.263 1.00 63.30 H new ATOM 0 HG1 THR A 18 -3.759 -7.612 -5.509 1.00 61.44 H new ATOM 0 HG21 THR A 18 -6.011 -7.477 -4.697 1.00 10.45 H new ATOM 0 HG22 THR A 18 -6.218 -6.891 -3.029 1.00 10.45 H new ATOM 0 HG23 THR A 18 -5.683 -5.772 -4.305 1.00 10.45 H new ATOM 201 N GLY A 19 -4.009 -7.273 -0.352 1.00 30.23 N ATOM 202 CA GLY A 19 -4.701 -7.401 0.931 1.00 72.31 C ATOM 203 C GLY A 19 -4.367 -6.326 1.966 1.00 71.44 C ATOM 204 O GLY A 19 -5.176 -6.084 2.865 1.00 70.02 O ATOM 0 H GLY A 19 -3.293 -7.980 -0.518 1.00 30.23 H new ATOM 0 HA2 GLY A 19 -5.775 -7.384 0.748 1.00 72.31 H new ATOM 0 HA3 GLY A 19 -4.465 -8.377 1.356 1.00 72.31 H new ATOM 208 N CYS A 20 -3.197 -5.685 1.873 1.00 0.51 N ATOM 209 CA CYS A 20 -2.774 -4.620 2.794 1.00 44.50 C ATOM 210 C CYS A 20 -3.751 -3.418 2.670 1.00 41.21 C ATOM 211 O CYS A 20 -4.615 -3.401 1.797 1.00 32.11 O ATOM 212 CB CYS A 20 -1.287 -4.329 2.510 1.00 55.01 C ATOM 213 SG CYS A 20 -0.666 -2.641 2.802 1.00 61.00 S ATOM 0 H CYS A 20 -2.509 -5.892 1.149 1.00 0.51 H new ATOM 0 HA CYS A 20 -2.831 -4.901 3.846 1.00 44.50 H new ATOM 0 HB2 CYS A 20 -0.693 -5.012 3.117 1.00 55.01 H new ATOM 0 HB3 CYS A 20 -1.093 -4.579 1.467 1.00 55.01 H new ATOM 0 HG CYS A 20 -0.721 -1.961 1.696 1.00 61.00 H new ATOM 218 N ARG A 21 -3.651 -2.382 3.517 1.00 33.21 N ATOM 219 CA ARG A 21 -4.540 -1.222 3.517 1.00 24.13 C ATOM 220 C ARG A 21 -4.086 -0.193 2.500 1.00 33.12 C ATOM 221 O ARG A 21 -3.709 0.924 2.844 1.00 21.14 O ATOM 222 CB ARG A 21 -4.774 -0.662 4.937 1.00 61.40 C ATOM 223 CG ARG A 21 -3.541 -0.163 5.723 1.00 50.31 C ATOM 224 CD ARG A 21 -3.955 0.761 6.881 1.00 2.55 C ATOM 225 NE ARG A 21 -4.607 1.993 6.398 1.00 52.24 N ATOM 226 CZ ARG A 21 -4.011 3.078 5.883 1.00 22.24 C ATOM 227 NH1 ARG A 21 -2.683 3.199 5.855 1.00 13.03 N ATOM 228 NH2 ARG A 21 -4.765 4.035 5.364 1.00 41.13 N ATOM 0 H ARG A 21 -2.930 -2.332 4.237 1.00 33.21 H new ATOM 0 HA ARG A 21 -5.529 -1.546 3.192 1.00 24.13 H new ATOM 0 HB2 ARG A 21 -5.480 0.165 4.860 1.00 61.40 H new ATOM 0 HB3 ARG A 21 -5.257 -1.439 5.529 1.00 61.40 H new ATOM 0 HG2 ARG A 21 -2.987 -1.016 6.115 1.00 50.31 H new ATOM 0 HG3 ARG A 21 -2.870 0.371 5.051 1.00 50.31 H new ATOM 0 HD2 ARG A 21 -4.635 0.228 7.545 1.00 2.55 H new ATOM 0 HD3 ARG A 21 -3.075 1.023 7.469 1.00 2.55 H new ATOM 0 HE ARG A 21 -5.624 2.023 6.463 1.00 52.24 H new ATOM 0 HH11 ARG A 21 -2.095 2.455 6.231 1.00 13.03 H new ATOM 0 HH12 ARG A 21 -2.255 4.035 5.457 1.00 13.03 H new ATOM 0 HH21 ARG A 21 -5.780 3.939 5.361 1.00 41.13 H new ATOM 0 HH22 ARG A 21 -4.330 4.868 4.967 1.00 41.13 H new ATOM 242 N CYS A 22 -3.901 -0.619 1.257 1.00 34.31 N ATOM 243 CA CYS A 22 -3.479 0.264 0.178 1.00 20.14 C ATOM 244 C CYS A 22 -4.653 0.928 -0.524 1.00 15.31 C ATOM 245 O CYS A 22 -4.926 2.096 -0.274 1.00 43.11 O ATOM 246 CB CYS A 22 -2.536 -0.427 -0.812 1.00 24.05 C ATOM 247 SG CYS A 22 -0.779 -0.552 -0.344 1.00 41.45 S ATOM 0 H CYS A 22 -4.040 -1.588 0.969 1.00 34.31 H new ATOM 0 HA CYS A 22 -2.905 1.062 0.650 1.00 20.14 H new ATOM 0 HB2 CYS A 22 -2.911 -1.435 -0.987 1.00 24.05 H new ATOM 0 HB3 CYS A 22 -2.595 0.105 -1.762 1.00 24.05 H new ATOM 0 HG CYS A 22 -0.122 -1.162 -1.285 1.00 41.45 H new ATOM 252 N THR A 23 -5.326 0.201 -1.399 1.00 73.25 N ATOM 253 CA THR A 23 -6.445 0.677 -2.194 1.00 2.04 C ATOM 254 C THR A 23 -7.737 0.017 -1.729 1.00 21.42 C ATOM 255 O THR A 23 -8.574 -0.352 -2.547 1.00 22.32 O ATOM 256 CB THR A 23 -6.073 0.457 -3.676 1.00 32.00 C ATOM 257 OG1 THR A 23 -5.574 -0.860 -3.899 1.00 42.40 O ATOM 258 CG2 THR A 23 -4.955 1.440 -4.055 1.00 60.33 C ATOM 0 H THR A 23 -5.099 -0.776 -1.582 1.00 73.25 H new ATOM 0 HA THR A 23 -6.637 1.742 -2.067 1.00 2.04 H new ATOM 0 HB THR A 23 -6.972 0.609 -4.274 1.00 32.00 H new ATOM 0 HG1 THR A 23 -5.349 -0.969 -4.847 1.00 42.40 H new ATOM 0 HG21 THR A 23 -4.682 1.295 -5.100 1.00 60.33 H new ATOM 0 HG22 THR A 23 -5.304 2.462 -3.909 1.00 60.33 H new ATOM 0 HG23 THR A 23 -4.084 1.261 -3.425 1.00 60.33 H new