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 -123:sc= 1.47 USER MOD Set 1.2: A 8 CYS SG : rot -157:sc= 1.02 USER MOD Set 1.3: A 10 CYS SG : rot 104:sc= 1.5 USER MOD Set 1.4: A 14 CYS SG : rot -110:sc= -1.62! USER MOD Set 1.5: A 20 CYS SG : rot 71:sc= 1.57 USER MOD Set 1.6: A 22 CYS SG : rot 80:sc= 0.486 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 -39:sc= 0.12 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 4.224 3.437 -2.674 1.00 70.35 N ATOM 27 CA CYS A 4 4.898 2.552 -1.754 1.00 21.22 C ATOM 28 C CYS A 4 6.368 2.376 -2.060 1.00 55.35 C ATOM 29 O CYS A 4 6.870 2.677 -3.139 1.00 61.32 O ATOM 30 CB CYS A 4 4.257 1.161 -1.794 1.00 72.30 C ATOM 31 SG CYS A 4 2.568 1.195 -1.206 1.00 4.34 S ATOM 0 HA CYS A 4 4.799 3.018 -0.773 1.00 21.22 H new ATOM 0 HB2 CYS A 4 4.280 0.779 -2.815 1.00 72.30 H new ATOM 0 HB3 CYS A 4 4.841 0.473 -1.183 1.00 72.30 H new ATOM 0 HG CYS A 4 2.439 0.372 -0.208 1.00 4.34 H new ATOM 36 N ASP A 5 6.961 1.779 -1.047 1.00 51.24 N ATOM 37 CA ASP A 5 8.293 1.329 -0.775 1.00 71.42 C ATOM 38 C ASP A 5 8.058 0.290 0.336 1.00 11.13 C ATOM 39 O ASP A 5 6.925 0.106 0.828 1.00 62.45 O ATOM 40 CB ASP A 5 9.191 2.471 -0.299 1.00 14.14 C ATOM 41 CG ASP A 5 8.965 2.787 1.171 1.00 61.12 C ATOM 42 OD1 ASP A 5 7.886 3.313 1.523 1.00 12.12 O ATOM 43 OD2 ASP A 5 9.858 2.476 1.980 1.00 54.05 O ATOM 0 H ASP A 5 6.383 1.561 -0.235 1.00 51.24 H new ATOM 0 HA ASP A 5 8.807 0.929 -1.649 1.00 71.42 H new ATOM 0 HB2 ASP A 5 10.236 2.203 -0.457 1.00 14.14 H new ATOM 0 HB3 ASP A 5 8.996 3.361 -0.897 1.00 14.14 H new ATOM 48 N ASP A 6 9.133 -0.347 0.759 1.00 2.10 N ATOM 49 CA ASP A 6 9.167 -1.378 1.781 1.00 45.33 C ATOM 50 C ASP A 6 8.747 -0.858 3.152 1.00 44.04 C ATOM 51 O ASP A 6 7.884 -1.456 3.804 1.00 34.42 O ATOM 52 CB ASP A 6 10.598 -1.915 1.898 1.00 35.23 C ATOM 53 CG ASP A 6 11.093 -2.704 0.691 1.00 52.25 C ATOM 54 OD1 ASP A 6 10.668 -2.419 -0.457 1.00 22.21 O ATOM 55 OD2 ASP A 6 11.992 -3.543 0.928 1.00 5.03 O ATOM 0 H ASP A 6 10.058 -0.148 0.378 1.00 2.10 H new ATOM 0 HA ASP A 6 8.464 -2.154 1.480 1.00 45.33 H new ATOM 0 HB2 ASP A 6 11.272 -1.075 2.065 1.00 35.23 H new ATOM 0 HB3 ASP A 6 10.659 -2.553 2.780 1.00 35.23 H new ATOM 60 N LYS A 7 9.365 0.241 3.600 1.00 44.24 N ATOM 61 CA LYS A 7 9.137 0.885 4.892 1.00 30.13 C ATOM 62 C LYS A 7 7.675 1.271 5.086 1.00 53.02 C ATOM 63 O LYS A 7 7.223 1.324 6.233 1.00 50.44 O ATOM 64 CB LYS A 7 10.062 2.107 5.066 1.00 73.52 C ATOM 65 CG LYS A 7 11.566 1.861 4.800 1.00 32.31 C ATOM 66 CD LYS A 7 12.211 1.074 5.946 1.00 33.11 C ATOM 67 CE LYS A 7 13.668 0.640 5.727 1.00 35.32 C ATOM 68 NZ LYS A 7 14.605 1.756 5.482 1.00 21.41 N ATOM 0 H LYS A 7 10.069 0.725 3.044 1.00 44.24 H new ATOM 0 HA LYS A 7 9.381 0.158 5.666 1.00 30.13 H new ATOM 0 HB2 LYS A 7 9.719 2.896 4.397 1.00 73.52 H new ATOM 0 HB3 LYS A 7 9.950 2.481 6.084 1.00 73.52 H new ATOM 0 HG2 LYS A 7 11.688 1.313 3.866 1.00 32.31 H new ATOM 0 HG3 LYS A 7 12.077 2.816 4.678 1.00 32.31 H new ATOM 0 HD2 LYS A 7 12.166 1.683 6.849 1.00 33.11 H new ATOM 0 HD3 LYS A 7 11.611 0.183 6.132 1.00 33.11 H new ATOM 0 HE2 LYS A 7 14.005 0.084 6.602 1.00 35.32 H new ATOM 0 HE3 LYS A 7 13.707 -0.045 4.880 1.00 35.32 H new ATOM 0 HZ1 LYS A 7 15.565 1.380 5.344 1.00 21.41 H new ATOM 0 HZ2 LYS A 7 14.311 2.275 4.630 1.00 21.41 H new ATOM 0 HZ3 LYS A 7 14.599 2.400 6.299 1.00 21.41 H new ATOM 82 N CYS A 8 6.904 1.425 4.000 1.00 23.53 N ATOM 83 CA CYS A 8 5.484 1.766 4.029 1.00 40.12 C ATOM 84 C CYS A 8 4.671 0.681 4.764 1.00 51.11 C ATOM 85 O CYS A 8 3.482 0.879 4.994 1.00 5.34 O ATOM 86 CB CYS A 8 4.978 1.944 2.579 1.00 41.12 C ATOM 87 SG CYS A 8 3.349 2.727 2.314 1.00 15.34 S ATOM 0 H CYS A 8 7.266 1.311 3.053 1.00 23.53 H new ATOM 0 HA CYS A 8 5.350 2.700 4.576 1.00 40.12 H new ATOM 0 HB2 CYS A 8 5.720 2.532 2.039 1.00 41.12 H new ATOM 0 HB3 CYS A 8 4.952 0.959 2.114 1.00 41.12 H new ATOM 0 HG CYS A 8 2.881 2.372 1.154 1.00 15.34 H new ATOM 92 N GLY A 9 5.254 -0.469 5.131 1.00 44.33 N ATOM 93 CA GLY A 9 4.547 -1.538 5.818 1.00 23.23 C ATOM 94 C GLY A 9 3.650 -2.185 4.784 1.00 71.42 C ATOM 95 O GLY A 9 2.463 -2.401 5.012 1.00 34.51 O ATOM 0 H GLY A 9 6.237 -0.677 4.954 1.00 44.33 H new ATOM 0 HA2 GLY A 9 5.247 -2.263 6.234 1.00 23.23 H new ATOM 0 HA3 GLY A 9 3.962 -1.146 6.650 1.00 23.23 H new ATOM 99 N CYS A 10 4.182 -2.328 3.567 1.00 70.25 N ATOM 100 CA CYS A 10 3.482 -2.915 2.455 1.00 31.34 C ATOM 101 C CYS A 10 4.308 -4.063 1.886 1.00 21.14 C ATOM 102 O CYS A 10 5.515 -4.108 2.124 1.00 23.42 O ATOM 103 CB CYS A 10 3.238 -1.878 1.349 1.00 53.45 C ATOM 104 SG CYS A 10 2.105 -0.481 1.660 1.00 12.22 S ATOM 0 H CYS A 10 5.130 -2.029 3.338 1.00 70.25 H new ATOM 0 HA CYS A 10 2.519 -3.281 2.810 1.00 31.34 H new ATOM 0 HB2 CYS A 10 4.206 -1.459 1.075 1.00 53.45 H new ATOM 0 HB3 CYS A 10 2.864 -2.413 0.476 1.00 53.45 H new ATOM 0 HG CYS A 10 2.796 0.598 1.877 1.00 12.22 H new ATOM 109 N ALA A 11 3.676 -4.902 1.063 1.00 62.23 N ATOM 110 CA ALA A 11 4.333 -6.028 0.426 1.00 21.42 C ATOM 111 C ALA A 11 5.485 -5.514 -0.438 1.00 41.51 C ATOM 112 O ALA A 11 5.461 -4.349 -0.855 1.00 54.13 O ATOM 113 CB ALA A 11 3.316 -6.822 -0.391 1.00 20.34 C ATOM 0 H ALA A 11 2.689 -4.813 0.823 1.00 62.23 H new ATOM 0 HA ALA A 11 4.748 -6.701 1.177 1.00 21.42 H new ATOM 0 HB1 ALA A 11 3.813 -7.667 -0.868 1.00 20.34 H new ATOM 0 HB2 ALA A 11 2.528 -7.188 0.266 1.00 20.34 H new ATOM 0 HB3 ALA A 11 2.881 -6.178 -1.155 1.00 20.34 H new ATOM 119 N VAL A 12 6.447 -6.377 -0.749 1.00 11.21 N ATOM 120 CA VAL A 12 7.618 -6.023 -1.536 1.00 4.03 C ATOM 121 C VAL A 12 7.759 -7.005 -2.710 1.00 11.21 C ATOM 122 O VAL A 12 8.195 -8.133 -2.479 1.00 22.11 O ATOM 123 CB VAL A 12 8.846 -6.002 -0.595 1.00 13.15 C ATOM 124 CG1 VAL A 12 10.124 -5.584 -1.326 1.00 34.44 C ATOM 125 CG2 VAL A 12 8.628 -5.031 0.580 1.00 0.42 C ATOM 0 H VAL A 12 6.433 -7.354 -0.457 1.00 11.21 H new ATOM 0 HA VAL A 12 7.526 -5.030 -1.976 1.00 4.03 H new ATOM 0 HB VAL A 12 8.961 -7.021 -0.226 1.00 13.15 H new ATOM 0 HG11 VAL A 12 10.960 -5.583 -0.626 1.00 34.44 H new ATOM 0 HG12 VAL A 12 10.328 -6.287 -2.134 1.00 34.44 H new ATOM 0 HG13 VAL A 12 9.996 -4.584 -1.739 1.00 34.44 H new ATOM 0 HG21 VAL A 12 9.507 -5.037 1.225 1.00 0.42 H new ATOM 0 HG22 VAL A 12 8.467 -4.024 0.195 1.00 0.42 H new ATOM 0 HG23 VAL A 12 7.755 -5.344 1.153 1.00 0.42 H new ATOM 135 N PRO A 13 7.384 -6.643 -3.952 1.00 1.23 N ATOM 136 CA PRO A 13 6.802 -5.365 -4.345 1.00 51.33 C ATOM 137 C PRO A 13 5.328 -5.308 -3.912 1.00 50.32 C ATOM 138 O PRO A 13 4.705 -6.326 -3.597 1.00 34.15 O ATOM 139 CB PRO A 13 6.928 -5.326 -5.871 1.00 65.34 C ATOM 140 CG PRO A 13 6.805 -6.795 -6.268 1.00 10.14 C ATOM 141 CD PRO A 13 7.478 -7.528 -5.108 1.00 13.15 C ATOM 0 HA PRO A 13 7.301 -4.515 -3.880 1.00 51.33 H new ATOM 0 HB2 PRO A 13 6.144 -4.719 -6.325 1.00 65.34 H new ATOM 0 HB3 PRO A 13 7.882 -4.902 -6.186 1.00 65.34 H new ATOM 0 HG2 PRO A 13 5.763 -7.095 -6.384 1.00 10.14 H new ATOM 0 HG3 PRO A 13 7.303 -6.999 -7.216 1.00 10.14 H new ATOM 0 HD2 PRO A 13 6.983 -8.479 -4.910 1.00 13.15 H new ATOM 0 HD3 PRO A 13 8.519 -7.752 -5.342 1.00 13.15 H new ATOM 149 N CYS A 14 4.744 -4.107 -3.903 1.00 34.42 N ATOM 150 CA CYS A 14 3.350 -3.910 -3.528 1.00 61.14 C ATOM 151 C CYS A 14 2.587 -3.616 -4.821 1.00 1.54 C ATOM 152 O CYS A 14 2.821 -2.547 -5.377 1.00 33.53 O ATOM 153 CB CYS A 14 3.228 -2.737 -2.546 1.00 33.25 C ATOM 154 SG CYS A 14 1.628 -2.643 -1.710 1.00 13.13 S ATOM 0 H CYS A 14 5.229 -3.246 -4.156 1.00 34.42 H new ATOM 0 HA CYS A 14 2.944 -4.791 -3.032 1.00 61.14 H new ATOM 0 HB2 CYS A 14 4.014 -2.821 -1.796 1.00 33.25 H new ATOM 0 HB3 CYS A 14 3.400 -1.805 -3.085 1.00 33.25 H new ATOM 0 HG CYS A 14 0.971 -1.609 -2.145 1.00 13.13 H new ATOM 159 N PRO A 15 1.658 -4.452 -5.304 1.00 63.32 N ATOM 160 CA PRO A 15 0.930 -4.185 -6.548 1.00 1.04 C ATOM 161 C PRO A 15 0.013 -2.958 -6.496 1.00 31.12 C ATOM 162 O PRO A 15 -0.522 -2.557 -7.522 1.00 51.42 O ATOM 163 CB PRO A 15 0.123 -5.451 -6.833 1.00 1.44 C ATOM 164 CG PRO A 15 -0.026 -6.088 -5.463 1.00 32.01 C ATOM 165 CD PRO A 15 1.279 -5.742 -4.762 1.00 12.25 C ATOM 0 HA PRO A 15 1.644 -3.947 -7.337 1.00 1.04 H new ATOM 0 HB2 PRO A 15 -0.846 -5.219 -7.276 1.00 1.44 H new ATOM 0 HB3 PRO A 15 0.642 -6.110 -7.529 1.00 1.44 H new ATOM 0 HG2 PRO A 15 -0.887 -5.689 -4.927 1.00 32.01 H new ATOM 0 HG3 PRO A 15 -0.168 -7.166 -5.536 1.00 32.01 H new ATOM 0 HD2 PRO A 15 1.147 -5.694 -3.681 1.00 12.25 H new ATOM 0 HD3 PRO A 15 2.044 -6.493 -4.957 1.00 12.25 H new ATOM 173 N GLY A 16 -0.245 -2.378 -5.321 1.00 62.54 N ATOM 174 CA GLY A 16 -1.096 -1.200 -5.195 1.00 63.22 C ATOM 175 C GLY A 16 -2.591 -1.487 -5.202 1.00 42.14 C ATOM 176 O GLY A 16 -3.319 -0.706 -4.590 1.00 21.43 O ATOM 0 H GLY A 16 0.131 -2.714 -4.434 1.00 62.54 H new ATOM 0 HA2 GLY A 16 -0.844 -0.685 -4.268 1.00 63.22 H new ATOM 0 HA3 GLY A 16 -0.868 -0.516 -6.012 1.00 63.22 H new ATOM 180 N GLY A 17 -3.038 -2.582 -5.817 1.00 10.14 N ATOM 181 CA GLY A 17 -4.438 -2.972 -5.883 1.00 31.54 C ATOM 182 C GLY A 17 -4.792 -3.864 -4.709 1.00 5.13 C ATOM 183 O GLY A 17 -4.435 -3.534 -3.581 1.00 31.33 O ATOM 0 H GLY A 17 -2.417 -3.236 -6.294 1.00 10.14 H new ATOM 0 HA2 GLY A 17 -5.070 -2.084 -5.878 1.00 31.54 H new ATOM 0 HA3 GLY A 17 -4.633 -3.496 -6.819 1.00 31.54 H new ATOM 187 N THR A 18 -5.428 -5.007 -4.971 1.00 32.43 N ATOM 188 CA THR A 18 -5.843 -5.990 -3.967 1.00 24.34 C ATOM 189 C THR A 18 -4.702 -6.394 -3.021 1.00 22.12 C ATOM 190 O THR A 18 -4.943 -6.683 -1.849 1.00 24.04 O ATOM 191 CB THR A 18 -6.438 -7.218 -4.684 1.00 52.23 C ATOM 192 OG1 THR A 18 -5.601 -7.646 -5.752 1.00 11.54 O ATOM 193 CG2 THR A 18 -7.803 -6.879 -5.277 1.00 11.51 C ATOM 0 H THR A 18 -5.677 -5.284 -5.921 1.00 32.43 H new ATOM 0 HA THR A 18 -6.601 -5.530 -3.334 1.00 24.34 H new ATOM 0 HB THR A 18 -6.526 -8.010 -3.940 1.00 52.23 H new ATOM 0 HG1 THR A 18 -6.001 -8.427 -6.188 1.00 11.54 H new ATOM 0 HG21 THR A 18 -8.209 -7.757 -5.780 1.00 11.51 H new ATOM 0 HG22 THR A 18 -8.480 -6.572 -4.480 1.00 11.51 H new ATOM 0 HG23 THR A 18 -7.696 -6.066 -5.996 1.00 11.51 H new ATOM 201 N GLY A 19 -3.454 -6.376 -3.501 1.00 62.35 N ATOM 202 CA GLY A 19 -2.269 -6.714 -2.734 1.00 30.15 C ATOM 203 C GLY A 19 -1.786 -5.550 -1.866 1.00 61.31 C ATOM 204 O GLY A 19 -0.704 -5.649 -1.285 1.00 3.33 O ATOM 0 H GLY A 19 -3.243 -6.117 -4.465 1.00 62.35 H new ATOM 0 HA2 GLY A 19 -2.483 -7.573 -2.099 1.00 30.15 H new ATOM 0 HA3 GLY A 19 -1.471 -7.012 -3.415 1.00 30.15 H new ATOM 208 N CYS A 20 -2.505 -4.424 -1.809 1.00 51.23 N ATOM 209 CA CYS A 20 -2.173 -3.267 -0.988 1.00 31.24 C ATOM 210 C CYS A 20 -3.393 -2.910 -0.131 1.00 52.10 C ATOM 211 O CYS A 20 -4.528 -3.104 -0.557 1.00 0.23 O ATOM 212 CB CYS A 20 -1.788 -2.069 -1.858 1.00 52.35 C ATOM 213 SG CYS A 20 -1.016 -0.675 -0.971 1.00 2.33 S ATOM 0 H CYS A 20 -3.359 -4.294 -2.351 1.00 51.23 H new ATOM 0 HA CYS A 20 -1.320 -3.512 -0.355 1.00 31.24 H new ATOM 0 HB2 CYS A 20 -1.101 -2.410 -2.633 1.00 52.35 H new ATOM 0 HB3 CYS A 20 -2.683 -1.705 -2.363 1.00 52.35 H new ATOM 0 HG CYS A 20 0.185 -1.008 -0.601 1.00 2.33 H new ATOM 218 N ARG A 21 -3.160 -2.269 1.018 1.00 44.00 N ATOM 219 CA ARG A 21 -4.196 -1.828 1.959 1.00 22.04 C ATOM 220 C ARG A 21 -4.234 -0.304 2.141 1.00 21.44 C ATOM 221 O ARG A 21 -4.983 0.198 2.976 1.00 2.54 O ATOM 222 CB ARG A 21 -4.022 -2.538 3.308 1.00 15.32 C ATOM 223 CG ARG A 21 -2.734 -2.167 4.070 1.00 14.34 C ATOM 224 CD ARG A 21 -3.040 -1.974 5.556 1.00 4.24 C ATOM 225 NE ARG A 21 -1.833 -1.736 6.371 1.00 41.53 N ATOM 226 CZ ARG A 21 -1.257 -2.645 7.170 1.00 11.30 C ATOM 227 NH1 ARG A 21 -1.553 -3.932 7.029 1.00 33.41 N ATOM 228 NH2 ARG A 21 -0.390 -2.272 8.106 1.00 43.22 N ATOM 0 H ARG A 21 -2.217 -2.035 1.329 1.00 44.00 H new ATOM 0 HA ARG A 21 -5.158 -2.106 1.528 1.00 22.04 H new ATOM 0 HB2 ARG A 21 -4.880 -2.306 3.938 1.00 15.32 H new ATOM 0 HB3 ARG A 21 -4.031 -3.615 3.140 1.00 15.32 H new ATOM 0 HG2 ARG A 21 -1.988 -2.952 3.943 1.00 14.34 H new ATOM 0 HG3 ARG A 21 -2.308 -1.253 3.657 1.00 14.34 H new ATOM 0 HD2 ARG A 21 -3.722 -1.132 5.674 1.00 4.24 H new ATOM 0 HD3 ARG A 21 -3.556 -2.857 5.932 1.00 4.24 H new ATOM 0 HE ARG A 21 -1.405 -0.811 6.323 1.00 41.53 H new ATOM 0 HH11 ARG A 21 -2.218 -4.227 6.314 1.00 33.41 H new ATOM 0 HH12 ARG A 21 -1.116 -4.625 7.636 1.00 33.41 H new ATOM 0 HH21 ARG A 21 -0.157 -1.286 8.222 1.00 43.22 H new ATOM 0 HH22 ARG A 21 0.042 -2.972 8.709 1.00 43.22 H new ATOM 242 N CYS A 22 -3.396 0.444 1.414 1.00 3.30 N ATOM 243 CA CYS A 22 -3.340 1.897 1.554 1.00 4.21 C ATOM 244 C CYS A 22 -4.556 2.638 0.991 1.00 4.30 C ATOM 245 O CYS A 22 -4.775 3.770 1.399 1.00 42.15 O ATOM 246 CB CYS A 22 -2.044 2.480 0.972 1.00 31.33 C ATOM 247 SG CYS A 22 -0.495 1.639 1.447 1.00 44.11 S ATOM 0 H CYS A 22 -2.749 0.064 0.724 1.00 3.30 H new ATOM 0 HA CYS A 22 -3.355 2.065 2.631 1.00 4.21 H new ATOM 0 HB2 CYS A 22 -2.121 2.467 -0.115 1.00 31.33 H new ATOM 0 HB3 CYS A 22 -1.973 3.525 1.274 1.00 31.33 H new ATOM 0 HG CYS A 22 -0.336 0.576 0.715 1.00 44.11 H new ATOM 252 N THR A 23 -5.337 2.068 0.067 1.00 43.53 N ATOM 253 CA THR A 23 -6.515 2.749 -0.480 1.00 4.40 C ATOM 254 C THR A 23 -7.796 2.230 0.192 1.00 12.11 C ATOM 255 O THR A 23 -8.888 2.663 -0.173 1.00 34.03 O ATOM 256 CB THR A 23 -6.516 2.708 -2.026 1.00 40.13 C ATOM 257 OG1 THR A 23 -7.416 3.664 -2.558 1.00 3.14 O ATOM 258 CG2 THR A 23 -6.821 1.356 -2.677 1.00 13.31 C ATOM 0 H THR A 23 -5.175 1.137 -0.317 1.00 43.53 H new ATOM 0 HA THR A 23 -6.475 3.811 -0.237 1.00 4.40 H new ATOM 0 HB THR A 23 -5.479 2.934 -2.274 1.00 40.13 H new ATOM 0 HG1 THR A 23 -8.227 3.691 -2.009 1.00 3.14 H new ATOM 0 HG21 THR A 23 -6.792 1.460 -3.762 1.00 13.31 H new ATOM 0 HG22 THR A 23 -6.077 0.624 -2.362 1.00 13.31 H new ATOM 0 HG23 THR A 23 -7.812 1.020 -2.371 1.00 13.31 H new