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 180:sc= 0.0397 USER MOD Set 1.2: A 8 CYS SG : rot -58:sc= 0.965 USER MOD Set 1.3: A 10 CYS SG : rot 168:sc= 0.24 USER MOD Set 1.4: A 14 CYS SG : rot 0:sc= 0.549 USER MOD Set 1.5: A 20 CYS SG : rot 11:sc= 0.11 USER MOD Set 1.6: A 22 CYS SG : rot 70:sc= 0.0948 USER MOD Single : A 7 LYS NZ :NH3+ -174:sc=-0.00432 (180deg=-0.0449) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.046 USER MOD Single : A 23 THR OG1 : rot -120:sc= 0.04 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 -3.114 2.040 -5.836 1.00 30.53 N ATOM 27 CA CYS A 4 -3.453 1.659 -4.477 1.00 41.13 C ATOM 28 C CYS A 4 -4.895 1.899 -4.069 1.00 64.34 C ATOM 29 O CYS A 4 -5.383 3.022 -4.064 1.00 21.24 O ATOM 30 CB CYS A 4 -2.558 2.438 -3.521 1.00 34.02 C ATOM 31 SG CYS A 4 -1.162 1.480 -2.870 1.00 20.23 S ATOM 0 HA CYS A 4 -3.303 0.580 -4.431 1.00 41.13 H new ATOM 0 HB2 CYS A 4 -2.173 3.318 -4.036 1.00 34.02 H new ATOM 0 HB3 CYS A 4 -3.160 2.796 -2.686 1.00 34.02 H new ATOM 0 HG CYS A 4 -0.459 2.226 -2.070 1.00 20.23 H new ATOM 36 N ASP A 5 -5.520 0.850 -3.567 1.00 24.25 N ATOM 37 CA ASP A 5 -6.882 0.812 -3.088 1.00 15.33 C ATOM 38 C ASP A 5 -6.783 0.088 -1.748 1.00 51.44 C ATOM 39 O ASP A 5 -5.691 -0.278 -1.298 1.00 50.43 O ATOM 40 CB ASP A 5 -7.763 0.096 -4.124 1.00 62.32 C ATOM 41 CG ASP A 5 -7.764 0.874 -5.442 1.00 24.12 C ATOM 42 OD1 ASP A 5 -8.531 1.855 -5.555 1.00 50.34 O ATOM 43 OD2 ASP A 5 -6.891 0.599 -6.301 1.00 41.41 O ATOM 0 H ASP A 5 -5.056 -0.054 -3.479 1.00 24.25 H new ATOM 0 HA ASP A 5 -7.346 1.789 -2.951 1.00 15.33 H new ATOM 0 HB2 ASP A 5 -7.393 -0.916 -4.290 1.00 62.32 H new ATOM 0 HB3 ASP A 5 -8.781 0.005 -3.746 1.00 62.32 H new ATOM 48 N ASP A 6 -7.873 -0.090 -1.042 1.00 41.11 N ATOM 49 CA ASP A 6 -7.875 -0.780 0.242 1.00 33.33 C ATOM 50 C ASP A 6 -8.055 -2.295 0.045 1.00 24.22 C ATOM 51 O ASP A 6 -7.795 -3.104 0.936 1.00 3.04 O ATOM 52 CB ASP A 6 -9.017 -0.150 1.036 1.00 15.25 C ATOM 53 CG ASP A 6 -9.457 -0.991 2.217 1.00 11.40 C ATOM 54 OD1 ASP A 6 -10.246 -1.935 2.012 1.00 44.14 O ATOM 55 OD2 ASP A 6 -9.088 -0.635 3.356 1.00 51.14 O ATOM 0 H ASP A 6 -8.793 0.238 -1.336 1.00 41.11 H new ATOM 0 HA ASP A 6 -6.931 -0.672 0.776 1.00 33.33 H new ATOM 0 HB2 ASP A 6 -8.705 0.831 1.393 1.00 15.25 H new ATOM 0 HB3 ASP A 6 -9.868 0.008 0.373 1.00 15.25 H new ATOM 60 N LYS A 7 -8.469 -2.694 -1.157 1.00 35.32 N ATOM 61 CA LYS A 7 -8.751 -4.084 -1.540 1.00 31.04 C ATOM 62 C LYS A 7 -7.475 -4.845 -1.748 1.00 45.24 C ATOM 63 O LYS A 7 -7.405 -6.044 -1.499 1.00 21.41 O ATOM 64 CB LYS A 7 -9.712 -4.138 -2.731 1.00 55.11 C ATOM 65 CG LYS A 7 -11.147 -4.088 -2.184 1.00 44.32 C ATOM 66 CD LYS A 7 -12.170 -3.683 -3.245 1.00 14.03 C ATOM 67 CE LYS A 7 -13.589 -3.559 -2.665 1.00 32.41 C ATOM 68 NZ LYS A 7 -14.081 -4.816 -2.056 1.00 10.43 N ATOM 0 H LYS A 7 -8.624 -2.037 -1.922 1.00 35.32 H new ATOM 0 HA LYS A 7 -9.268 -4.587 -0.723 1.00 31.04 H new ATOM 0 HB2 LYS A 7 -9.531 -3.301 -3.405 1.00 55.11 H new ATOM 0 HB3 LYS A 7 -9.555 -5.050 -3.307 1.00 55.11 H new ATOM 0 HG2 LYS A 7 -11.413 -5.066 -1.784 1.00 44.32 H new ATOM 0 HG3 LYS A 7 -11.191 -3.382 -1.355 1.00 44.32 H new ATOM 0 HD2 LYS A 7 -11.875 -2.731 -3.687 1.00 14.03 H new ATOM 0 HD3 LYS A 7 -12.170 -4.421 -4.048 1.00 14.03 H new ATOM 0 HE2 LYS A 7 -13.600 -2.770 -1.913 1.00 32.41 H new ATOM 0 HE3 LYS A 7 -14.273 -3.254 -3.457 1.00 32.41 H new ATOM 0 HZ1 LYS A 7 -15.076 -4.700 -1.775 1.00 10.43 H new ATOM 0 HZ2 LYS A 7 -14.005 -5.590 -2.747 1.00 10.43 H new ATOM 0 HZ3 LYS A 7 -13.509 -5.043 -1.218 1.00 10.43 H new ATOM 82 N CYS A 8 -6.416 -4.104 -2.062 1.00 41.12 N ATOM 83 CA CYS A 8 -5.094 -4.656 -2.235 1.00 43.13 C ATOM 84 C CYS A 8 -4.537 -5.056 -0.851 1.00 73.34 C ATOM 85 O CYS A 8 -3.368 -5.398 -0.727 1.00 72.40 O ATOM 86 CB CYS A 8 -4.232 -3.672 -3.040 1.00 15.33 C ATOM 87 SG CYS A 8 -3.682 -2.088 -2.327 1.00 73.51 S ATOM 0 H CYS A 8 -6.462 -3.095 -2.203 1.00 41.12 H new ATOM 0 HA CYS A 8 -5.101 -5.573 -2.825 1.00 43.13 H new ATOM 0 HB2 CYS A 8 -3.335 -4.211 -3.344 1.00 15.33 H new ATOM 0 HB3 CYS A 8 -4.785 -3.436 -3.949 1.00 15.33 H new ATOM 0 HG CYS A 8 -4.718 -1.394 -1.960 1.00 73.51 H new ATOM 92 N GLY A 9 -5.348 -4.961 0.210 1.00 51.44 N ATOM 93 CA GLY A 9 -5.006 -5.286 1.580 1.00 61.44 C ATOM 94 C GLY A 9 -4.107 -4.208 2.152 1.00 22.23 C ATOM 95 O GLY A 9 -3.164 -4.514 2.882 1.00 33.45 O ATOM 0 H GLY A 9 -6.311 -4.637 0.119 1.00 51.44 H new ATOM 0 HA2 GLY A 9 -5.912 -5.374 2.180 1.00 61.44 H new ATOM 0 HA3 GLY A 9 -4.502 -6.252 1.620 1.00 61.44 H new ATOM 99 N CYS A 10 -4.292 -2.962 1.699 1.00 53.52 N ATOM 100 CA CYS A 10 -3.482 -1.864 2.205 1.00 52.41 C ATOM 101 C CYS A 10 -4.345 -1.049 3.136 1.00 12.12 C ATOM 102 O CYS A 10 -5.494 -0.762 2.808 1.00 42.20 O ATOM 103 CB CYS A 10 -3.110 -0.865 1.103 1.00 52.43 C ATOM 104 SG CYS A 10 -1.451 -0.782 0.405 1.00 0.21 S ATOM 0 H CYS A 10 -4.983 -2.699 0.997 1.00 53.52 H new ATOM 0 HA CYS A 10 -2.592 -2.303 2.656 1.00 52.41 H new ATOM 0 HB2 CYS A 10 -3.791 -1.047 0.272 1.00 52.43 H new ATOM 0 HB3 CYS A 10 -3.337 0.128 1.490 1.00 52.43 H new ATOM 0 HG CYS A 10 -1.467 -0.045 -0.665 1.00 0.21 H new ATOM 109 N ALA A 11 -3.747 -0.598 4.223 1.00 31.03 N ATOM 110 CA ALA A 11 -4.405 0.257 5.168 1.00 4.02 C ATOM 111 C ALA A 11 -4.459 1.607 4.447 1.00 15.22 C ATOM 112 O ALA A 11 -3.532 1.978 3.702 1.00 35.41 O ATOM 113 CB ALA A 11 -3.607 0.302 6.468 1.00 30.43 C ATOM 0 H ALA A 11 -2.783 -0.822 4.468 1.00 31.03 H new ATOM 0 HA ALA A 11 -5.401 -0.074 5.460 1.00 4.02 H new ATOM 0 HB1 ALA A 11 -4.111 0.953 7.182 1.00 30.43 H new ATOM 0 HB2 ALA A 11 -3.531 -0.703 6.883 1.00 30.43 H new ATOM 0 HB3 ALA A 11 -2.607 0.688 6.268 1.00 30.43 H new ATOM 119 N VAL A 12 -5.574 2.299 4.638 1.00 12.24 N ATOM 120 CA VAL A 12 -5.885 3.593 4.063 1.00 55.41 C ATOM 121 C VAL A 12 -6.336 4.572 5.166 1.00 52.44 C ATOM 122 O VAL A 12 -6.795 4.092 6.207 1.00 23.54 O ATOM 123 CB VAL A 12 -6.933 3.434 2.945 1.00 3.03 C ATOM 124 CG1 VAL A 12 -6.355 2.631 1.767 1.00 24.23 C ATOM 125 CG2 VAL A 12 -8.223 2.765 3.432 1.00 44.21 C ATOM 0 H VAL A 12 -6.326 1.949 5.232 1.00 12.24 H new ATOM 0 HA VAL A 12 -4.991 4.019 3.608 1.00 55.41 H new ATOM 0 HB VAL A 12 -7.186 4.442 2.618 1.00 3.03 H new ATOM 0 HG11 VAL A 12 -7.112 2.531 0.989 1.00 24.23 H new ATOM 0 HG12 VAL A 12 -5.486 3.151 1.363 1.00 24.23 H new ATOM 0 HG13 VAL A 12 -6.057 1.641 2.113 1.00 24.23 H new ATOM 0 HG21 VAL A 12 -8.924 2.679 2.602 1.00 44.21 H new ATOM 0 HG22 VAL A 12 -7.994 1.772 3.818 1.00 44.21 H new ATOM 0 HG23 VAL A 12 -8.669 3.368 4.223 1.00 44.21 H new ATOM 135 N PRO A 13 -6.175 5.905 5.009 1.00 11.14 N ATOM 136 CA PRO A 13 -5.576 6.616 3.870 1.00 45.52 C ATOM 137 C PRO A 13 -4.130 6.142 3.718 1.00 4.11 C ATOM 138 O PRO A 13 -3.449 5.910 4.720 1.00 55.54 O ATOM 139 CB PRO A 13 -5.654 8.108 4.219 1.00 5.45 C ATOM 140 CG PRO A 13 -5.754 8.119 5.746 1.00 52.41 C ATOM 141 CD PRO A 13 -6.538 6.852 6.052 1.00 52.34 C ATOM 0 HA PRO A 13 -6.086 6.429 2.925 1.00 45.52 H new ATOM 0 HB2 PRO A 13 -4.773 8.647 3.872 1.00 5.45 H new ATOM 0 HB3 PRO A 13 -6.520 8.582 3.758 1.00 5.45 H new ATOM 0 HG2 PRO A 13 -4.770 8.106 6.214 1.00 52.41 H new ATOM 0 HG3 PRO A 13 -6.268 9.009 6.109 1.00 52.41 H new ATOM 0 HD2 PRO A 13 -6.286 6.464 7.039 1.00 52.34 H new ATOM 0 HD3 PRO A 13 -7.611 7.045 6.050 1.00 52.34 H new ATOM 149 N CYS A 14 -3.671 5.876 2.491 1.00 13.53 N ATOM 150 CA CYS A 14 -2.313 5.384 2.337 1.00 65.32 C ATOM 151 C CYS A 14 -1.290 6.447 2.763 1.00 73.34 C ATOM 152 O CYS A 14 -1.379 7.571 2.279 1.00 52.50 O ATOM 153 CB CYS A 14 -2.059 4.830 0.930 1.00 50.20 C ATOM 154 SG CYS A 14 -2.447 3.082 0.796 1.00 42.31 S ATOM 0 H CYS A 14 -4.200 5.989 1.626 1.00 13.53 H new ATOM 0 HA CYS A 14 -2.183 4.538 3.012 1.00 65.32 H new ATOM 0 HB2 CYS A 14 -2.658 5.388 0.210 1.00 50.20 H new ATOM 0 HB3 CYS A 14 -1.014 4.988 0.665 1.00 50.20 H new ATOM 0 HG CYS A 14 -2.874 2.643 1.943 1.00 42.31 H new ATOM 159 N PRO A 15 -0.288 6.105 3.593 1.00 4.44 N ATOM 160 CA PRO A 15 0.722 7.060 4.049 1.00 33.22 C ATOM 161 C PRO A 15 1.653 7.504 2.919 1.00 61.42 C ATOM 162 O PRO A 15 2.121 8.644 2.905 1.00 64.42 O ATOM 163 CB PRO A 15 1.505 6.320 5.137 1.00 4.33 C ATOM 164 CG PRO A 15 1.328 4.842 4.796 1.00 2.44 C ATOM 165 CD PRO A 15 -0.080 4.808 4.219 1.00 13.00 C ATOM 0 HA PRO A 15 0.257 7.975 4.416 1.00 33.22 H new ATOM 0 HB2 PRO A 15 2.557 6.605 5.133 1.00 4.33 H new ATOM 0 HB3 PRO A 15 1.117 6.548 6.130 1.00 4.33 H new ATOM 0 HG2 PRO A 15 2.071 4.499 4.076 1.00 2.44 H new ATOM 0 HG3 PRO A 15 1.422 4.207 5.677 1.00 2.44 H new ATOM 0 HD2 PRO A 15 -0.184 4.003 3.492 1.00 13.00 H new ATOM 0 HD3 PRO A 15 -0.818 4.629 5.001 1.00 13.00 H new ATOM 173 N GLY A 16 1.894 6.601 1.968 1.00 73.43 N ATOM 174 CA GLY A 16 2.738 6.757 0.803 1.00 53.53 C ATOM 175 C GLY A 16 3.573 5.505 0.709 1.00 35.43 C ATOM 176 O GLY A 16 2.999 4.424 0.542 1.00 65.25 O ATOM 0 H GLY A 16 1.468 5.675 2.003 1.00 73.43 H new ATOM 0 HA2 GLY A 16 2.137 6.891 -0.096 1.00 53.53 H new ATOM 0 HA3 GLY A 16 3.371 7.639 0.898 1.00 53.53 H new ATOM 180 N GLY A 17 4.886 5.638 0.848 1.00 4.14 N ATOM 181 CA GLY A 17 5.857 4.556 0.806 1.00 44.22 C ATOM 182 C GLY A 17 6.455 4.276 2.184 1.00 53.35 C ATOM 183 O GLY A 17 7.326 3.422 2.304 1.00 71.54 O ATOM 0 H GLY A 17 5.322 6.548 1.000 1.00 4.14 H new ATOM 0 HA2 GLY A 17 5.379 3.653 0.427 1.00 44.22 H new ATOM 0 HA3 GLY A 17 6.655 4.811 0.108 1.00 44.22 H new ATOM 187 N THR A 18 5.965 4.928 3.234 1.00 72.24 N ATOM 188 CA THR A 18 6.418 4.768 4.600 1.00 31.32 C ATOM 189 C THR A 18 5.409 3.893 5.352 1.00 71.33 C ATOM 190 O THR A 18 4.295 4.327 5.663 1.00 60.32 O ATOM 191 CB THR A 18 6.593 6.159 5.219 1.00 53.35 C ATOM 192 OG1 THR A 18 5.569 7.053 4.810 1.00 21.05 O ATOM 193 CG2 THR A 18 7.927 6.788 4.823 1.00 15.41 C ATOM 0 H THR A 18 5.211 5.609 3.146 1.00 72.24 H new ATOM 0 HA THR A 18 7.383 4.264 4.655 1.00 31.32 H new ATOM 0 HB THR A 18 6.550 6.007 6.297 1.00 53.35 H new ATOM 0 HG1 THR A 18 5.714 7.928 5.226 1.00 21.05 H new ATOM 0 HG21 THR A 18 8.015 7.773 5.281 1.00 15.41 H new ATOM 0 HG22 THR A 18 8.744 6.154 5.167 1.00 15.41 H new ATOM 0 HG23 THR A 18 7.975 6.886 3.739 1.00 15.41 H new ATOM 201 N GLY A 19 5.761 2.626 5.581 1.00 21.50 N ATOM 202 CA GLY A 19 4.916 1.666 6.286 1.00 71.21 C ATOM 203 C GLY A 19 3.876 1.002 5.382 1.00 30.43 C ATOM 204 O GLY A 19 3.086 0.188 5.854 1.00 4.35 O ATOM 0 H GLY A 19 6.653 2.235 5.277 1.00 21.50 H new ATOM 0 HA2 GLY A 19 5.546 0.896 6.731 1.00 71.21 H new ATOM 0 HA3 GLY A 19 4.406 2.173 7.105 1.00 71.21 H new ATOM 208 N CYS A 20 3.815 1.345 4.091 1.00 22.14 N ATOM 209 CA CYS A 20 2.870 0.762 3.142 1.00 33.44 C ATOM 210 C CYS A 20 3.285 -0.704 2.869 1.00 35.25 C ATOM 211 O CYS A 20 4.473 -1.024 2.938 1.00 41.44 O ATOM 212 CB CYS A 20 2.893 1.633 1.881 1.00 72.23 C ATOM 213 SG CYS A 20 1.637 1.243 0.639 1.00 23.04 S ATOM 0 H CYS A 20 4.430 2.044 3.674 1.00 22.14 H new ATOM 0 HA CYS A 20 1.850 0.740 3.525 1.00 33.44 H new ATOM 0 HB2 CYS A 20 2.773 2.675 2.178 1.00 72.23 H new ATOM 0 HB3 CYS A 20 3.876 1.545 1.418 1.00 72.23 H new ATOM 0 HG CYS A 20 0.764 0.424 1.147 1.00 23.04 H new ATOM 218 N ARG A 21 2.373 -1.596 2.443 1.00 21.42 N ATOM 219 CA ARG A 21 2.752 -3.004 2.221 1.00 5.43 C ATOM 220 C ARG A 21 3.214 -3.374 0.818 1.00 64.44 C ATOM 221 O ARG A 21 3.650 -4.500 0.647 1.00 43.44 O ATOM 222 CB ARG A 21 1.641 -3.956 2.722 1.00 42.11 C ATOM 223 CG ARG A 21 0.378 -4.082 1.850 1.00 64.42 C ATOM 224 CD ARG A 21 0.381 -5.343 0.978 1.00 63.42 C ATOM 225 NE ARG A 21 0.264 -6.569 1.769 1.00 43.12 N ATOM 226 CZ ARG A 21 0.451 -7.814 1.325 1.00 12.22 C ATOM 227 NH1 ARG A 21 0.889 -8.049 0.094 1.00 13.24 N ATOM 228 NH2 ARG A 21 0.181 -8.842 2.116 1.00 21.02 N ATOM 0 H ARG A 21 1.396 -1.377 2.250 1.00 21.42 H new ATOM 0 HA ARG A 21 3.653 -3.133 2.820 1.00 5.43 H new ATOM 0 HB2 ARG A 21 2.074 -4.950 2.836 1.00 42.11 H new ATOM 0 HB3 ARG A 21 1.335 -3.626 3.715 1.00 42.11 H new ATOM 0 HG2 ARG A 21 -0.502 -4.093 2.493 1.00 64.42 H new ATOM 0 HG3 ARG A 21 0.295 -3.204 1.210 1.00 64.42 H new ATOM 0 HD2 ARG A 21 -0.444 -5.292 0.268 1.00 63.42 H new ATOM 0 HD3 ARG A 21 1.302 -5.376 0.395 1.00 63.42 H new ATOM 0 HE ARG A 21 0.016 -6.462 2.753 1.00 43.12 H new ATOM 0 HH11 ARG A 21 1.090 -7.270 -0.533 1.00 13.24 H new ATOM 0 HH12 ARG A 21 1.025 -9.008 -0.225 1.00 13.24 H new ATOM 0 HH21 ARG A 21 -0.168 -8.681 3.061 1.00 21.02 H new ATOM 0 HH22 ARG A 21 0.323 -9.795 1.780 1.00 21.02 H new ATOM 242 N CYS A 22 3.118 -2.490 -0.182 1.00 32.12 N ATOM 243 CA CYS A 22 3.524 -2.835 -1.555 1.00 2.13 C ATOM 244 C CYS A 22 4.907 -2.320 -1.930 1.00 61.44 C ATOM 245 O CYS A 22 5.742 -3.094 -2.393 1.00 54.25 O ATOM 246 CB CYS A 22 2.506 -2.340 -2.584 1.00 14.13 C ATOM 247 SG CYS A 22 0.771 -2.487 -2.073 1.00 30.33 S ATOM 0 H CYS A 22 2.767 -1.539 -0.071 1.00 32.12 H new ATOM 0 HA CYS A 22 3.564 -3.924 -1.571 1.00 2.13 H new ATOM 0 HB2 CYS A 22 2.716 -1.294 -2.808 1.00 14.13 H new ATOM 0 HB3 CYS A 22 2.646 -2.898 -3.510 1.00 14.13 H new ATOM 0 HG CYS A 22 0.524 -1.633 -1.124 1.00 30.33 H new ATOM 252 N THR A 23 5.141 -1.017 -1.754 1.00 71.30 N ATOM 253 CA THR A 23 6.409 -0.369 -2.074 1.00 54.13 C ATOM 254 C THR A 23 7.569 -1.072 -1.372 1.00 21.33 C ATOM 255 O THR A 23 8.646 -1.200 -1.954 1.00 2.03 O ATOM 256 CB THR A 23 6.295 1.126 -1.731 1.00 55.01 C ATOM 257 OG1 THR A 23 5.577 1.295 -0.519 1.00 73.54 O ATOM 258 CG2 THR A 23 5.493 1.856 -2.810 1.00 23.51 C ATOM 0 H THR A 23 4.442 -0.376 -1.379 1.00 71.30 H new ATOM 0 HA THR A 23 6.626 -0.449 -3.139 1.00 54.13 H new ATOM 0 HB THR A 23 7.307 1.524 -1.653 1.00 55.01 H new ATOM 0 HG1 THR A 23 4.777 1.836 -0.686 1.00 73.54 H new ATOM 0 HG21 THR A 23 5.419 2.913 -2.556 1.00 23.51 H new ATOM 0 HG22 THR A 23 5.995 1.748 -3.772 1.00 23.51 H new ATOM 0 HG23 THR A 23 4.493 1.427 -2.872 1.00 23.51 H new