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 180:sc= 0.389 USER MOD Set 1.2: A 8 CYS SG : rot -61:sc= 0.341 USER MOD Set 1.3: A 10 CYS SG : rot 163:sc= 0.515 USER MOD Set 1.4: A 14 CYS SG : rot -3:sc= -0.585 USER MOD Set 1.5: A 20 CYS SG : rot -2:sc= 0.0742 USER MOD Set 1.6: A 22 CYS SG : rot 180:sc= 0 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= -0.318 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 -1.606 0.844 -5.053 1.00 31.11 N ATOM 27 CA CYS A 4 -2.028 0.193 -3.856 1.00 15.04 C ATOM 28 C CYS A 4 -3.498 0.410 -3.616 1.00 64.03 C ATOM 29 O CYS A 4 -3.976 1.539 -3.638 1.00 24.44 O ATOM 30 CB CYS A 4 -1.283 0.819 -2.679 1.00 1.25 C ATOM 31 SG CYS A 4 -0.014 -0.277 -2.031 1.00 62.20 S ATOM 0 HA CYS A 4 -1.824 -0.873 -3.952 1.00 15.04 H new ATOM 0 HB2 CYS A 4 -0.826 1.757 -2.996 1.00 1.25 H new ATOM 0 HB3 CYS A 4 -1.992 1.061 -1.888 1.00 1.25 H new ATOM 0 HG CYS A 4 0.591 0.300 -1.035 1.00 62.20 H new ATOM 36 N ASP A 5 -4.143 -0.677 -3.230 1.00 44.55 N ATOM 37 CA ASP A 5 -5.549 -0.693 -2.908 1.00 63.51 C ATOM 38 C ASP A 5 -5.622 -1.094 -1.442 1.00 24.32 C ATOM 39 O ASP A 5 -4.598 -1.297 -0.768 1.00 61.44 O ATOM 40 CB ASP A 5 -6.281 -1.669 -3.839 1.00 5.33 C ATOM 41 CG ASP A 5 -6.226 -1.161 -5.275 1.00 51.10 C ATOM 42 OD1 ASP A 5 -6.916 -0.168 -5.589 1.00 72.25 O ATOM 43 OD2 ASP A 5 -5.432 -1.710 -6.078 1.00 43.13 O ATOM 0 H ASP A 5 -3.691 -1.586 -3.132 1.00 44.55 H new ATOM 0 HA ASP A 5 -6.037 0.271 -3.053 1.00 63.51 H new ATOM 0 HB2 ASP A 5 -5.824 -2.656 -3.776 1.00 5.33 H new ATOM 0 HB3 ASP A 5 -7.318 -1.777 -3.522 1.00 5.33 H new ATOM 48 N ASP A 6 -6.840 -1.177 -0.945 1.00 24.30 N ATOM 49 CA ASP A 6 -7.199 -1.553 0.412 1.00 11.11 C ATOM 50 C ASP A 6 -7.320 -3.077 0.555 1.00 3.44 C ATOM 51 O ASP A 6 -7.411 -3.587 1.667 1.00 31.42 O ATOM 52 CB ASP A 6 -8.580 -0.937 0.674 1.00 62.33 C ATOM 53 CG ASP A 6 -9.688 -1.695 -0.057 1.00 63.12 C ATOM 54 OD1 ASP A 6 -9.575 -1.855 -1.292 1.00 53.21 O ATOM 55 OD2 ASP A 6 -10.625 -2.158 0.625 1.00 54.14 O ATOM 0 H ASP A 6 -7.661 -0.970 -1.514 1.00 24.30 H new ATOM 0 HA ASP A 6 -6.437 -1.207 1.110 1.00 11.11 H new ATOM 0 HB2 ASP A 6 -8.782 -0.941 1.745 1.00 62.33 H new ATOM 0 HB3 ASP A 6 -8.580 0.105 0.354 1.00 62.33 H new ATOM 60 N LYS A 7 -7.304 -3.788 -0.573 1.00 22.40 N ATOM 61 CA LYS A 7 -7.451 -5.236 -0.710 1.00 44.23 C ATOM 62 C LYS A 7 -6.127 -5.970 -0.717 1.00 21.44 C ATOM 63 O LYS A 7 -6.086 -7.177 -0.514 1.00 64.22 O ATOM 64 CB LYS A 7 -8.270 -5.543 -1.976 1.00 74.11 C ATOM 65 CG LYS A 7 -7.447 -5.553 -3.278 1.00 45.23 C ATOM 66 CD LYS A 7 -8.357 -5.428 -4.500 1.00 31.21 C ATOM 67 CE LYS A 7 -7.605 -5.620 -5.823 1.00 13.33 C ATOM 68 NZ LYS A 7 -7.583 -7.026 -6.282 1.00 1.30 N ATOM 0 H LYS A 7 -7.179 -3.335 -1.478 1.00 22.40 H new ATOM 0 HA LYS A 7 -7.981 -5.603 0.169 1.00 44.23 H new ATOM 0 HB2 LYS A 7 -8.751 -6.514 -1.857 1.00 74.11 H new ATOM 0 HB3 LYS A 7 -9.065 -4.803 -2.068 1.00 74.11 H new ATOM 0 HG2 LYS A 7 -6.731 -4.731 -3.267 1.00 45.23 H new ATOM 0 HG3 LYS A 7 -6.871 -6.476 -3.342 1.00 45.23 H new ATOM 0 HD2 LYS A 7 -9.155 -6.167 -4.430 1.00 31.21 H new ATOM 0 HD3 LYS A 7 -8.831 -4.446 -4.496 1.00 31.21 H new ATOM 0 HE2 LYS A 7 -8.070 -5.001 -6.591 1.00 13.33 H new ATOM 0 HE3 LYS A 7 -6.581 -5.267 -5.706 1.00 13.33 H new ATOM 0 HZ1 LYS A 7 -7.061 -7.090 -7.179 1.00 1.30 H new ATOM 0 HZ2 LYS A 7 -7.115 -7.618 -5.566 1.00 1.30 H new ATOM 0 HZ3 LYS A 7 -8.558 -7.360 -6.424 1.00 1.30 H new ATOM 82 N CYS A 8 -5.031 -5.254 -0.968 1.00 72.34 N ATOM 83 CA CYS A 8 -3.701 -5.842 -0.975 1.00 50.24 C ATOM 84 C CYS A 8 -3.160 -5.914 0.453 1.00 43.23 C ATOM 85 O CYS A 8 -1.942 -5.977 0.627 1.00 34.44 O ATOM 86 CB CYS A 8 -2.769 -4.978 -1.815 1.00 31.15 C ATOM 87 SG CYS A 8 -2.427 -3.342 -1.104 1.00 32.24 S ATOM 0 H CYS A 8 -5.045 -4.254 -1.171 1.00 72.34 H new ATOM 0 HA CYS A 8 -3.756 -6.846 -1.396 1.00 50.24 H new ATOM 0 HB2 CYS A 8 -1.826 -5.507 -1.951 1.00 31.15 H new ATOM 0 HB3 CYS A 8 -3.207 -4.847 -2.805 1.00 31.15 H new ATOM 0 HG CYS A 8 -3.538 -2.678 -0.990 1.00 32.24 H new ATOM 92 N GLY A 9 -4.021 -5.755 1.459 1.00 71.51 N ATOM 93 CA GLY A 9 -3.621 -5.778 2.843 1.00 42.42 C ATOM 94 C GLY A 9 -2.944 -4.454 3.152 1.00 54.20 C ATOM 95 O GLY A 9 -1.801 -4.447 3.614 1.00 23.42 O ATOM 0 H GLY A 9 -5.021 -5.606 1.322 1.00 71.51 H new ATOM 0 HA2 GLY A 9 -4.487 -5.924 3.489 1.00 42.42 H new ATOM 0 HA3 GLY A 9 -2.940 -6.608 3.030 1.00 42.42 H new ATOM 99 N CYS A 10 -3.521 -3.319 2.723 1.00 54.11 N ATOM 100 CA CYS A 10 -2.920 -2.035 3.049 1.00 71.12 C ATOM 101 C CYS A 10 -3.938 -1.095 3.642 1.00 31.33 C ATOM 102 O CYS A 10 -5.029 -0.959 3.098 1.00 31.34 O ATOM 103 CB CYS A 10 -2.375 -1.296 1.823 1.00 75.34 C ATOM 104 SG CYS A 10 -0.592 -1.352 1.524 1.00 53.23 S ATOM 0 H CYS A 10 -4.375 -3.272 2.168 1.00 54.11 H new ATOM 0 HA CYS A 10 -2.115 -2.280 3.742 1.00 71.12 H new ATOM 0 HB2 CYS A 10 -2.875 -1.697 0.941 1.00 75.34 H new ATOM 0 HB3 CYS A 10 -2.667 -0.249 1.906 1.00 75.34 H new ATOM 0 HG CYS A 10 -0.347 -1.008 0.294 1.00 53.23 H new ATOM 109 N ALA A 11 -3.504 -0.401 4.690 1.00 54.03 N ATOM 110 CA ALA A 11 -4.301 0.619 5.315 1.00 2.50 C ATOM 111 C ALA A 11 -4.233 1.718 4.247 1.00 44.51 C ATOM 112 O ALA A 11 -3.147 1.964 3.671 1.00 1.13 O ATOM 113 CB ALA A 11 -3.667 1.066 6.632 1.00 41.31 C ATOM 0 H ALA A 11 -2.590 -0.539 5.120 1.00 54.03 H new ATOM 0 HA ALA A 11 -5.314 0.320 5.584 1.00 2.50 H new ATOM 0 HB1 ALA A 11 -4.285 1.838 7.090 1.00 41.31 H new ATOM 0 HB2 ALA A 11 -3.592 0.214 7.307 1.00 41.31 H new ATOM 0 HB3 ALA A 11 -2.671 1.465 6.439 1.00 41.31 H new ATOM 119 N VAL A 12 -5.390 2.286 3.921 1.00 42.13 N ATOM 120 CA VAL A 12 -5.530 3.340 2.933 1.00 65.52 C ATOM 121 C VAL A 12 -6.266 4.519 3.589 1.00 40.41 C ATOM 122 O VAL A 12 -7.157 4.252 4.403 1.00 11.33 O ATOM 123 CB VAL A 12 -6.210 2.837 1.647 1.00 41.45 C ATOM 124 CG1 VAL A 12 -5.338 1.844 0.862 1.00 44.55 C ATOM 125 CG2 VAL A 12 -7.571 2.193 1.889 1.00 55.44 C ATOM 0 H VAL A 12 -6.275 2.016 4.350 1.00 42.13 H new ATOM 0 HA VAL A 12 -4.547 3.681 2.608 1.00 65.52 H new ATOM 0 HB VAL A 12 -6.352 3.742 1.057 1.00 41.45 H new ATOM 0 HG11 VAL A 12 -5.869 1.523 -0.035 1.00 44.55 H new ATOM 0 HG12 VAL A 12 -4.403 2.327 0.577 1.00 44.55 H new ATOM 0 HG13 VAL A 12 -5.123 0.976 1.486 1.00 44.55 H new ATOM 0 HG21 VAL A 12 -7.991 1.862 0.939 1.00 55.44 H new ATOM 0 HG22 VAL A 12 -7.455 1.336 2.553 1.00 55.44 H new ATOM 0 HG23 VAL A 12 -8.241 2.920 2.349 1.00 55.44 H new ATOM 135 N PRO A 13 -5.964 5.792 3.268 1.00 65.34 N ATOM 136 CA PRO A 13 -4.949 6.259 2.320 1.00 41.20 C ATOM 137 C PRO A 13 -3.556 5.787 2.759 1.00 34.44 C ATOM 138 O PRO A 13 -3.184 5.828 3.930 1.00 14.15 O ATOM 139 CB PRO A 13 -5.091 7.781 2.267 1.00 44.52 C ATOM 140 CG PRO A 13 -5.798 8.139 3.575 1.00 73.43 C ATOM 141 CD PRO A 13 -6.661 6.923 3.863 1.00 62.14 C ATOM 0 HA PRO A 13 -5.085 5.848 1.320 1.00 41.20 H new ATOM 0 HB2 PRO A 13 -4.119 8.269 2.193 1.00 44.52 H new ATOM 0 HB3 PRO A 13 -5.673 8.097 1.401 1.00 44.52 H new ATOM 0 HG2 PRO A 13 -5.085 8.323 4.378 1.00 73.43 H new ATOM 0 HG3 PRO A 13 -6.400 9.042 3.471 1.00 73.43 H new ATOM 0 HD2 PRO A 13 -6.792 6.781 4.936 1.00 62.14 H new ATOM 0 HD3 PRO A 13 -7.656 7.039 3.433 1.00 62.14 H new ATOM 149 N CYS A 14 -2.824 5.178 1.827 1.00 42.53 N ATOM 150 CA CYS A 14 -1.507 4.647 2.104 1.00 30.33 C ATOM 151 C CYS A 14 -0.497 5.788 2.293 1.00 71.42 C ATOM 152 O CYS A 14 -0.462 6.690 1.460 1.00 11.52 O ATOM 153 CB CYS A 14 -1.033 3.786 0.930 1.00 42.31 C ATOM 154 SG CYS A 14 -1.648 2.117 0.704 1.00 14.12 S ATOM 0 H CYS A 14 -3.134 5.043 0.864 1.00 42.53 H new ATOM 0 HA CYS A 14 -1.569 4.050 3.014 1.00 30.33 H new ATOM 0 HB2 CYS A 14 -1.261 4.337 0.017 1.00 42.31 H new ATOM 0 HB3 CYS A 14 0.053 3.720 1.000 1.00 42.31 H new ATOM 0 HG CYS A 14 -2.435 1.807 1.691 1.00 14.12 H new ATOM 159 N PRO A 15 0.435 5.684 3.257 1.00 14.44 N ATOM 160 CA PRO A 15 1.439 6.720 3.495 1.00 15.34 C ATOM 161 C PRO A 15 2.520 6.820 2.401 1.00 10.32 C ATOM 162 O PRO A 15 3.378 7.703 2.450 1.00 40.33 O ATOM 163 CB PRO A 15 2.034 6.383 4.863 1.00 34.31 C ATOM 164 CG PRO A 15 1.829 4.879 5.009 1.00 63.24 C ATOM 165 CD PRO A 15 0.499 4.662 4.295 1.00 64.22 C ATOM 0 HA PRO A 15 0.978 7.707 3.470 1.00 15.34 H new ATOM 0 HB2 PRO A 15 3.091 6.646 4.912 1.00 34.31 H new ATOM 0 HB3 PRO A 15 1.532 6.931 5.660 1.00 34.31 H new ATOM 0 HG2 PRO A 15 2.636 4.312 4.546 1.00 63.24 H new ATOM 0 HG3 PRO A 15 1.784 4.574 6.055 1.00 63.24 H new ATOM 0 HD2 PRO A 15 0.445 3.662 3.864 1.00 64.22 H new ATOM 0 HD3 PRO A 15 -0.337 4.756 4.988 1.00 64.22 H new ATOM 173 N GLY A 16 2.558 5.884 1.448 1.00 20.32 N ATOM 174 CA GLY A 16 3.498 5.842 0.326 1.00 31.23 C ATOM 175 C GLY A 16 4.967 5.664 0.694 1.00 53.10 C ATOM 176 O GLY A 16 5.803 5.693 -0.206 1.00 33.30 O ATOM 0 H GLY A 16 1.905 5.100 1.438 1.00 20.32 H new ATOM 0 HA2 GLY A 16 3.208 5.026 -0.336 1.00 31.23 H new ATOM 0 HA3 GLY A 16 3.395 6.766 -0.243 1.00 31.23 H new ATOM 180 N GLY A 17 5.280 5.458 1.974 1.00 61.24 N ATOM 181 CA GLY A 17 6.633 5.278 2.458 1.00 24.15 C ATOM 182 C GLY A 17 6.777 4.026 3.295 1.00 40.03 C ATOM 183 O GLY A 17 5.916 3.152 3.233 1.00 52.44 O ATOM 0 H GLY A 17 4.578 5.412 2.713 1.00 61.24 H new ATOM 0 HA2 GLY A 17 7.317 5.228 1.611 1.00 24.15 H new ATOM 0 HA3 GLY A 17 6.924 6.145 3.051 1.00 24.15 H new ATOM 187 N THR A 18 7.842 3.939 4.085 1.00 63.04 N ATOM 188 CA THR A 18 8.170 2.812 4.945 1.00 13.23 C ATOM 189 C THR A 18 7.006 2.363 5.850 1.00 33.44 C ATOM 190 O THR A 18 6.919 1.169 6.157 1.00 53.03 O ATOM 191 CB THR A 18 9.510 3.130 5.626 1.00 32.43 C ATOM 192 OG1 THR A 18 10.517 3.176 4.622 1.00 13.22 O ATOM 193 CG2 THR A 18 9.945 2.091 6.649 1.00 42.22 C ATOM 0 H THR A 18 8.531 4.689 4.144 1.00 63.04 H new ATOM 0 HA THR A 18 8.313 1.901 4.365 1.00 13.23 H new ATOM 0 HB THR A 18 9.376 4.075 6.152 1.00 32.43 H new ATOM 0 HG1 THR A 18 11.382 3.380 5.035 1.00 13.22 H new ATOM 0 HG21 THR A 18 10.899 2.387 7.085 1.00 42.22 H new ATOM 0 HG22 THR A 18 9.194 2.018 7.435 1.00 42.22 H new ATOM 0 HG23 THR A 18 10.054 1.123 6.160 1.00 42.22 H new ATOM 201 N GLY A 19 6.058 3.242 6.208 1.00 31.21 N ATOM 202 CA GLY A 19 4.901 2.865 7.023 1.00 32.42 C ATOM 203 C GLY A 19 3.977 1.904 6.249 1.00 0.13 C ATOM 204 O GLY A 19 3.117 1.221 6.817 1.00 65.54 O ATOM 0 H GLY A 19 6.074 4.226 5.941 1.00 31.21 H new ATOM 0 HA2 GLY A 19 5.238 2.390 7.944 1.00 32.42 H new ATOM 0 HA3 GLY A 19 4.346 3.758 7.310 1.00 32.42 H new ATOM 208 N CYS A 20 4.111 1.844 4.921 1.00 12.13 N ATOM 209 CA CYS A 20 3.349 0.989 4.034 1.00 71.42 C ATOM 210 C CYS A 20 3.618 -0.488 4.420 1.00 32.30 C ATOM 211 O CYS A 20 4.718 -0.834 4.836 1.00 61.10 O ATOM 212 CB CYS A 20 3.723 1.349 2.593 1.00 1.41 C ATOM 213 SG CYS A 20 2.568 0.746 1.343 1.00 43.31 S ATOM 0 H CYS A 20 4.788 2.421 4.421 1.00 12.13 H new ATOM 0 HA CYS A 20 2.273 1.134 4.125 1.00 71.42 H new ATOM 0 HB2 CYS A 20 3.794 2.434 2.510 1.00 1.41 H new ATOM 0 HB3 CYS A 20 4.713 0.948 2.378 1.00 1.41 H new ATOM 0 HG CYS A 20 1.629 0.055 1.918 1.00 43.31 H new ATOM 218 N ARG A 21 2.644 -1.398 4.254 1.00 54.23 N ATOM 219 CA ARG A 21 2.814 -2.816 4.630 1.00 12.50 C ATOM 220 C ARG A 21 3.487 -3.720 3.591 1.00 25.41 C ATOM 221 O ARG A 21 3.977 -4.784 3.953 1.00 32.21 O ATOM 222 CB ARG A 21 1.451 -3.439 4.994 1.00 44.11 C ATOM 223 CG ARG A 21 0.664 -2.771 6.133 1.00 23.44 C ATOM 224 CD ARG A 21 1.351 -2.825 7.506 1.00 32.33 C ATOM 225 NE ARG A 21 2.385 -1.793 7.680 1.00 14.35 N ATOM 226 CZ ARG A 21 3.226 -1.698 8.717 1.00 50.14 C ATOM 227 NH1 ARG A 21 3.227 -2.600 9.691 1.00 22.22 N ATOM 228 NH2 ARG A 21 4.059 -0.668 8.762 1.00 55.34 N ATOM 0 H ARG A 21 1.728 -1.179 3.861 1.00 54.23 H new ATOM 0 HA ARG A 21 3.496 -2.775 5.479 1.00 12.50 H new ATOM 0 HB2 ARG A 21 0.826 -3.434 4.101 1.00 44.11 H new ATOM 0 HB3 ARG A 21 1.616 -4.483 5.262 1.00 44.11 H new ATOM 0 HG2 ARG A 21 0.487 -1.728 5.871 1.00 23.44 H new ATOM 0 HG3 ARG A 21 -0.312 -3.250 6.211 1.00 23.44 H new ATOM 0 HD2 ARG A 21 0.598 -2.710 8.286 1.00 32.33 H new ATOM 0 HD3 ARG A 21 1.802 -3.808 7.640 1.00 32.33 H new ATOM 0 HE ARG A 21 2.468 -1.089 6.947 1.00 14.35 H new ATOM 0 HH11 ARG A 21 2.578 -3.386 9.659 1.00 22.22 H new ATOM 0 HH12 ARG A 21 3.877 -2.507 10.471 1.00 22.22 H new ATOM 0 HH21 ARG A 21 4.049 0.029 8.017 1.00 55.34 H new ATOM 0 HH22 ARG A 21 4.710 -0.572 9.541 1.00 55.34 H new ATOM 242 N CYS A 22 3.477 -3.344 2.304 1.00 3.21 N ATOM 243 CA CYS A 22 4.093 -4.196 1.276 1.00 42.32 C ATOM 244 C CYS A 22 5.582 -3.921 1.047 1.00 61.23 C ATOM 245 O CYS A 22 6.174 -4.627 0.238 1.00 73.34 O ATOM 246 CB CYS A 22 3.527 -3.953 -0.135 1.00 52.54 C ATOM 247 SG CYS A 22 1.807 -4.151 -0.686 1.00 73.24 S ATOM 0 H CYS A 22 3.061 -2.480 1.956 1.00 3.21 H new ATOM 0 HA CYS A 22 3.892 -5.191 1.674 1.00 42.32 H new ATOM 0 HB2 CYS A 22 3.788 -2.922 -0.375 1.00 52.54 H new ATOM 0 HB3 CYS A 22 4.115 -4.593 -0.794 1.00 52.54 H new ATOM 0 HG CYS A 22 1.718 -3.850 -1.947 1.00 73.24 H new ATOM 252 N THR A 23 6.178 -2.866 1.617 1.00 65.41 N ATOM 253 CA THR A 23 7.595 -2.539 1.363 1.00 74.24 C ATOM 254 C THR A 23 7.853 -2.359 -0.153 1.00 3.32 C ATOM 255 O THR A 23 8.969 -2.522 -0.645 1.00 2.12 O ATOM 256 CB THR A 23 8.543 -3.505 2.113 1.00 44.53 C ATOM 257 OG1 THR A 23 8.195 -4.877 2.026 1.00 24.12 O ATOM 258 CG2 THR A 23 8.499 -3.182 3.600 1.00 62.30 C ATOM 0 H THR A 23 5.707 -2.224 2.255 1.00 65.41 H new ATOM 0 HA THR A 23 7.836 -1.567 1.793 1.00 74.24 H new ATOM 0 HB THR A 23 9.515 -3.361 1.641 1.00 44.53 H new ATOM 0 HG1 THR A 23 8.847 -5.412 2.525 1.00 24.12 H new ATOM 0 HG21 THR A 23 9.164 -3.857 4.139 1.00 62.30 H new ATOM 0 HG22 THR A 23 8.821 -2.153 3.758 1.00 62.30 H new ATOM 0 HG23 THR A 23 7.481 -3.305 3.969 1.00 62.30 H new