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 -128:sc= 1.33 USER MOD Set 1.2: A 8 CYS SG : rot -128:sc= 1.34 USER MOD Set 1.3: A 10 CYS SG : rot -104:sc= 2.47 USER MOD Set 1.4: A 14 CYS SG : rot 141:sc= -0.177 USER MOD Set 1.5: A 20 CYS SG : rot -59:sc= 1.34 USER MOD Set 1.6: A 22 CYS SG : rot 103:sc= 0.984 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.145 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 3.750 4.686 -1.843 1.00 23.43 N ATOM 27 CA CYS A 4 4.344 3.557 -1.173 1.00 15.33 C ATOM 28 C CYS A 4 5.776 3.265 -1.599 1.00 4.02 C ATOM 29 O CYS A 4 6.282 3.693 -2.633 1.00 51.51 O ATOM 30 CB CYS A 4 3.598 2.253 -1.468 1.00 1.53 C ATOM 31 SG CYS A 4 1.857 1.904 -1.120 1.00 33.22 S ATOM 0 HA CYS A 4 4.298 3.848 -0.124 1.00 15.33 H new ATOM 0 HB2 CYS A 4 3.721 2.082 -2.537 1.00 1.53 H new ATOM 0 HB3 CYS A 4 4.160 1.473 -0.954 1.00 1.53 H new ATOM 0 HG CYS A 4 1.762 0.789 -0.459 1.00 33.22 H new ATOM 36 N ASP A 5 6.308 2.367 -0.789 1.00 63.25 N ATOM 37 CA ASP A 5 7.554 1.668 -0.665 1.00 43.53 C ATOM 38 C ASP A 5 7.171 0.497 0.270 1.00 63.12 C ATOM 39 O ASP A 5 5.977 0.207 0.497 1.00 61.21 O ATOM 40 CB ASP A 5 8.614 2.598 -0.046 1.00 15.42 C ATOM 41 CG ASP A 5 8.141 3.266 1.249 1.00 42.14 C ATOM 42 OD1 ASP A 5 7.398 2.646 2.031 1.00 14.12 O ATOM 43 OD2 ASP A 5 8.453 4.465 1.437 1.00 73.04 O ATOM 0 H ASP A 5 5.712 2.049 -0.025 1.00 63.25 H new ATOM 0 HA ASP A 5 7.991 1.327 -1.604 1.00 43.53 H new ATOM 0 HB2 ASP A 5 9.519 2.025 0.157 1.00 15.42 H new ATOM 0 HB3 ASP A 5 8.880 3.368 -0.769 1.00 15.42 H new ATOM 48 N ASP A 6 8.184 -0.176 0.788 1.00 41.02 N ATOM 49 CA ASP A 6 8.160 -1.301 1.708 1.00 24.11 C ATOM 50 C ASP A 6 7.992 -0.790 3.141 1.00 63.54 C ATOM 51 O ASP A 6 7.090 -1.268 3.832 1.00 40.13 O ATOM 52 CB ASP A 6 9.464 -2.107 1.566 1.00 12.33 C ATOM 53 CG ASP A 6 10.698 -1.209 1.611 1.00 14.31 C ATOM 54 OD1 ASP A 6 10.931 -0.503 0.603 1.00 45.55 O ATOM 55 OD2 ASP A 6 11.362 -1.135 2.663 1.00 75.53 O ATOM 0 H ASP A 6 9.143 0.078 0.550 1.00 41.02 H new ATOM 0 HA ASP A 6 7.319 -1.953 1.473 1.00 24.11 H new ATOM 0 HB2 ASP A 6 9.523 -2.845 2.366 1.00 12.33 H new ATOM 0 HB3 ASP A 6 9.450 -2.657 0.625 1.00 12.33 H new ATOM 60 N LYS A 7 8.765 0.227 3.562 1.00 30.24 N ATOM 61 CA LYS A 7 8.736 0.834 4.905 1.00 61.23 C ATOM 62 C LYS A 7 7.307 1.145 5.337 1.00 34.21 C ATOM 63 O LYS A 7 6.968 0.950 6.508 1.00 31.31 O ATOM 64 CB LYS A 7 9.623 2.094 4.971 1.00 51.34 C ATOM 65 CG LYS A 7 11.075 1.814 4.551 1.00 11.41 C ATOM 66 CD LYS A 7 12.039 2.981 4.816 1.00 4.03 C ATOM 67 CE LYS A 7 12.461 3.077 6.289 1.00 5.01 C ATOM 68 NZ LYS A 7 13.536 4.072 6.490 1.00 72.31 N ATOM 0 H LYS A 7 9.454 0.666 2.952 1.00 30.24 H new ATOM 0 HA LYS A 7 9.145 0.105 5.605 1.00 61.23 H new ATOM 0 HB2 LYS A 7 9.203 2.864 4.324 1.00 51.34 H new ATOM 0 HB3 LYS A 7 9.612 2.490 5.987 1.00 51.34 H new ATOM 0 HG2 LYS A 7 11.433 0.933 5.083 1.00 11.41 H new ATOM 0 HG3 LYS A 7 11.095 1.574 3.488 1.00 11.41 H new ATOM 0 HD2 LYS A 7 12.927 2.862 4.195 1.00 4.03 H new ATOM 0 HD3 LYS A 7 11.563 3.915 4.517 1.00 4.03 H new ATOM 0 HE2 LYS A 7 11.598 3.347 6.897 1.00 5.01 H new ATOM 0 HE3 LYS A 7 12.801 2.100 6.634 1.00 5.01 H new ATOM 0 HZ1 LYS A 7 13.793 4.107 7.497 1.00 72.31 H new ATOM 0 HZ2 LYS A 7 14.369 3.801 5.930 1.00 72.31 H new ATOM 0 HZ3 LYS A 7 13.203 5.009 6.185 1.00 72.31 H new ATOM 82 N CYS A 8 6.463 1.525 4.376 1.00 40.41 N ATOM 83 CA CYS A 8 5.050 1.854 4.473 1.00 24.25 C ATOM 84 C CYS A 8 4.243 0.751 5.179 1.00 55.21 C ATOM 85 O CYS A 8 3.140 1.029 5.648 1.00 62.12 O ATOM 86 CB CYS A 8 4.530 2.019 3.030 1.00 4.33 C ATOM 87 SG CYS A 8 2.743 2.258 2.823 1.00 70.42 S ATOM 0 H CYS A 8 6.792 1.618 3.415 1.00 40.41 H new ATOM 0 HA CYS A 8 4.930 2.763 5.063 1.00 24.25 H new ATOM 0 HB2 CYS A 8 5.040 2.871 2.581 1.00 4.33 H new ATOM 0 HB3 CYS A 8 4.822 1.136 2.461 1.00 4.33 H new ATOM 0 HG CYS A 8 2.288 1.401 1.958 1.00 70.42 H new ATOM 92 N GLY A 9 4.735 -0.490 5.234 1.00 34.25 N ATOM 93 CA GLY A 9 4.052 -1.617 5.858 1.00 11.32 C ATOM 94 C GLY A 9 3.207 -2.368 4.843 1.00 35.45 C ATOM 95 O GLY A 9 2.248 -3.051 5.200 1.00 62.12 O ATOM 0 H GLY A 9 5.640 -0.740 4.836 1.00 34.25 H new ATOM 0 HA2 GLY A 9 4.785 -2.293 6.298 1.00 11.32 H new ATOM 0 HA3 GLY A 9 3.419 -1.260 6.671 1.00 11.32 H new ATOM 99 N CYS A 10 3.466 -2.126 3.559 1.00 11.10 N ATOM 100 CA CYS A 10 2.767 -2.766 2.471 1.00 71.44 C ATOM 101 C CYS A 10 3.521 -4.026 2.050 1.00 41.33 C ATOM 102 O CYS A 10 4.684 -4.211 2.421 1.00 13.22 O ATOM 103 CB CYS A 10 2.727 -1.828 1.268 1.00 54.30 C ATOM 104 SG CYS A 10 1.521 -0.478 1.252 1.00 42.21 S ATOM 0 H CYS A 10 4.181 -1.467 3.252 1.00 11.10 H new ATOM 0 HA CYS A 10 1.758 -3.013 2.800 1.00 71.44 H new ATOM 0 HB2 CYS A 10 3.718 -1.386 1.161 1.00 54.30 H new ATOM 0 HB3 CYS A 10 2.552 -2.437 0.381 1.00 54.30 H new ATOM 0 HG CYS A 10 0.543 -0.780 0.451 1.00 42.21 H new ATOM 109 N ALA A 11 2.854 -4.847 1.232 1.00 44.22 N ATOM 110 CA ALA A 11 3.447 -6.058 0.691 1.00 11.51 C ATOM 111 C ALA A 11 4.635 -5.632 -0.178 1.00 23.52 C ATOM 112 O ALA A 11 4.657 -4.491 -0.656 1.00 63.35 O ATOM 113 CB ALA A 11 2.408 -6.803 -0.146 1.00 50.14 C ATOM 0 H ALA A 11 1.893 -4.685 0.932 1.00 44.22 H new ATOM 0 HA ALA A 11 3.782 -6.725 1.485 1.00 11.51 H new ATOM 0 HB1 ALA A 11 2.852 -7.712 -0.552 1.00 50.14 H new ATOM 0 HB2 ALA A 11 1.555 -7.065 0.481 1.00 50.14 H new ATOM 0 HB3 ALA A 11 2.074 -6.165 -0.964 1.00 50.14 H new ATOM 119 N VAL A 12 5.586 -6.532 -0.423 1.00 73.52 N ATOM 120 CA VAL A 12 6.768 -6.219 -1.217 1.00 73.21 C ATOM 121 C VAL A 12 6.983 -7.322 -2.265 1.00 62.44 C ATOM 122 O VAL A 12 7.344 -8.437 -1.874 1.00 10.41 O ATOM 123 CB VAL A 12 7.978 -6.007 -0.285 1.00 73.54 C ATOM 124 CG1 VAL A 12 9.156 -5.434 -1.071 1.00 73.31 C ATOM 125 CG2 VAL A 12 7.659 -5.043 0.871 1.00 70.13 C ATOM 0 H VAL A 12 5.558 -7.492 -0.078 1.00 73.52 H new ATOM 0 HA VAL A 12 6.634 -5.286 -1.765 1.00 73.21 H new ATOM 0 HB VAL A 12 8.228 -6.983 0.130 1.00 73.54 H new ATOM 0 HG11 VAL A 12 10.004 -5.289 -0.402 1.00 73.31 H new ATOM 0 HG12 VAL A 12 9.435 -6.127 -1.865 1.00 73.31 H new ATOM 0 HG13 VAL A 12 8.871 -4.477 -1.508 1.00 73.31 H new ATOM 0 HG21 VAL A 12 8.541 -4.925 1.500 1.00 70.13 H new ATOM 0 HG22 VAL A 12 7.369 -4.073 0.467 1.00 70.13 H new ATOM 0 HG23 VAL A 12 6.840 -5.447 1.466 1.00 70.13 H new ATOM 135 N PRO A 13 6.747 -7.064 -3.565 1.00 24.13 N ATOM 136 CA PRO A 13 6.275 -5.801 -4.122 1.00 14.33 C ATOM 137 C PRO A 13 4.800 -5.583 -3.758 1.00 50.03 C ATOM 138 O PRO A 13 4.092 -6.514 -3.362 1.00 41.35 O ATOM 139 CB PRO A 13 6.465 -5.933 -5.637 1.00 13.24 C ATOM 140 CG PRO A 13 6.286 -7.428 -5.882 1.00 4.30 C ATOM 141 CD PRO A 13 6.895 -8.051 -4.625 1.00 51.34 C ATOM 0 HA PRO A 13 6.820 -4.942 -3.730 1.00 14.33 H new ATOM 0 HB2 PRO A 13 5.731 -5.344 -6.188 1.00 13.24 H new ATOM 0 HB3 PRO A 13 7.450 -5.589 -5.951 1.00 13.24 H new ATOM 0 HG2 PRO A 13 5.236 -7.696 -5.999 1.00 4.30 H new ATOM 0 HG3 PRO A 13 6.801 -7.755 -6.786 1.00 4.30 H new ATOM 0 HD2 PRO A 13 6.386 -8.979 -4.366 1.00 51.34 H new ATOM 0 HD3 PRO A 13 7.945 -8.297 -4.783 1.00 51.34 H new ATOM 149 N CYS A 14 4.315 -4.351 -3.875 1.00 52.04 N ATOM 150 CA CYS A 14 2.936 -4.000 -3.584 1.00 11.11 C ATOM 151 C CYS A 14 2.217 -3.852 -4.919 1.00 65.03 C ATOM 152 O CYS A 14 2.713 -3.111 -5.768 1.00 40.34 O ATOM 153 CB CYS A 14 2.910 -2.684 -2.822 1.00 14.43 C ATOM 154 SG CYS A 14 1.301 -1.926 -2.434 1.00 73.03 S ATOM 0 H CYS A 14 4.881 -3.559 -4.180 1.00 52.04 H new ATOM 0 HA CYS A 14 2.449 -4.762 -2.975 1.00 11.11 H new ATOM 0 HB2 CYS A 14 3.438 -2.837 -1.881 1.00 14.43 H new ATOM 0 HB3 CYS A 14 3.486 -1.959 -3.396 1.00 14.43 H new ATOM 0 HG CYS A 14 1.337 -1.421 -1.237 1.00 73.03 H new ATOM 159 N PRO A 15 1.029 -4.449 -5.090 1.00 45.12 N ATOM 160 CA PRO A 15 0.285 -4.360 -6.340 1.00 53.31 C ATOM 161 C PRO A 15 -0.125 -2.920 -6.659 1.00 54.12 C ATOM 162 O PRO A 15 -0.119 -2.500 -7.816 1.00 1.01 O ATOM 163 CB PRO A 15 -0.914 -5.304 -6.172 1.00 21.23 C ATOM 164 CG PRO A 15 -1.047 -5.494 -4.660 1.00 14.10 C ATOM 165 CD PRO A 15 0.369 -5.332 -4.146 1.00 44.42 C ATOM 0 HA PRO A 15 0.892 -4.658 -7.195 1.00 53.31 H new ATOM 0 HB2 PRO A 15 -1.820 -4.874 -6.599 1.00 21.23 H new ATOM 0 HB3 PRO A 15 -0.744 -6.255 -6.678 1.00 21.23 H new ATOM 0 HG2 PRO A 15 -1.718 -4.755 -4.222 1.00 14.10 H new ATOM 0 HG3 PRO A 15 -1.451 -6.476 -4.415 1.00 14.10 H new ATOM 0 HD2 PRO A 15 0.375 -4.907 -3.142 1.00 44.42 H new ATOM 0 HD3 PRO A 15 0.877 -6.294 -4.088 1.00 44.42 H new ATOM 173 N GLY A 16 -0.455 -2.127 -5.635 1.00 62.24 N ATOM 174 CA GLY A 16 -0.862 -0.736 -5.792 1.00 42.04 C ATOM 175 C GLY A 16 -2.309 -0.607 -5.378 1.00 61.13 C ATOM 176 O GLY A 16 -2.582 0.045 -4.371 1.00 44.32 O ATOM 0 H GLY A 16 -0.445 -2.441 -4.665 1.00 62.24 H new ATOM 0 HA2 GLY A 16 -0.235 -0.087 -5.181 1.00 42.04 H new ATOM 0 HA3 GLY A 16 -0.735 -0.419 -6.827 1.00 42.04 H new ATOM 180 N GLY A 17 -3.190 -1.300 -6.099 1.00 43.12 N ATOM 181 CA GLY A 17 -4.624 -1.350 -5.893 1.00 43.54 C ATOM 182 C GLY A 17 -5.022 -2.747 -5.442 1.00 72.31 C ATOM 183 O GLY A 17 -5.410 -2.892 -4.282 1.00 32.32 O ATOM 0 H GLY A 17 -2.896 -1.874 -6.889 1.00 43.12 H new ATOM 0 HA2 GLY A 17 -4.921 -0.616 -5.144 1.00 43.54 H new ATOM 0 HA3 GLY A 17 -5.144 -1.092 -6.815 1.00 43.54 H new ATOM 187 N THR A 18 -4.827 -3.748 -6.311 1.00 53.23 N ATOM 188 CA THR A 18 -5.111 -5.189 -6.216 1.00 63.14 C ATOM 189 C THR A 18 -4.567 -5.894 -4.955 1.00 12.12 C ATOM 190 O THR A 18 -3.744 -6.799 -5.055 1.00 62.43 O ATOM 191 CB THR A 18 -4.568 -5.873 -7.503 1.00 42.14 C ATOM 192 OG1 THR A 18 -4.492 -4.981 -8.600 1.00 33.31 O ATOM 193 CG2 THR A 18 -5.407 -7.081 -7.921 1.00 71.31 C ATOM 0 H THR A 18 -4.411 -3.538 -7.218 1.00 53.23 H new ATOM 0 HA THR A 18 -6.193 -5.289 -6.125 1.00 63.14 H new ATOM 0 HB THR A 18 -3.564 -6.206 -7.240 1.00 42.14 H new ATOM 0 HG1 THR A 18 -4.144 -5.455 -9.384 1.00 33.31 H new ATOM 0 HG21 THR A 18 -4.985 -7.522 -8.824 1.00 71.31 H new ATOM 0 HG22 THR A 18 -5.404 -7.821 -7.121 1.00 71.31 H new ATOM 0 HG23 THR A 18 -6.431 -6.763 -8.116 1.00 71.31 H new ATOM 201 N GLY A 19 -4.981 -5.493 -3.756 1.00 50.25 N ATOM 202 CA GLY A 19 -4.549 -6.065 -2.489 1.00 60.11 C ATOM 203 C GLY A 19 -3.866 -5.052 -1.577 1.00 63.43 C ATOM 204 O GLY A 19 -3.465 -5.410 -0.466 1.00 34.01 O ATOM 0 H GLY A 19 -5.651 -4.733 -3.638 1.00 50.25 H new ATOM 0 HA2 GLY A 19 -5.413 -6.485 -1.973 1.00 60.11 H new ATOM 0 HA3 GLY A 19 -3.863 -6.889 -2.684 1.00 60.11 H new ATOM 208 N CYS A 20 -3.607 -3.817 -2.033 1.00 1.02 N ATOM 209 CA CYS A 20 -2.974 -2.843 -1.147 1.00 44.05 C ATOM 210 C CYS A 20 -4.001 -2.406 -0.115 1.00 53.32 C ATOM 211 O CYS A 20 -5.199 -2.382 -0.400 1.00 43.24 O ATOM 212 CB CYS A 20 -2.386 -1.645 -1.897 1.00 21.02 C ATOM 213 SG CYS A 20 -1.428 -0.481 -0.858 1.00 51.41 S ATOM 0 H CYS A 20 -3.818 -3.483 -2.973 1.00 1.02 H new ATOM 0 HA CYS A 20 -2.123 -3.316 -0.657 1.00 44.05 H new ATOM 0 HB2 CYS A 20 -1.740 -2.015 -2.693 1.00 21.02 H new ATOM 0 HB3 CYS A 20 -3.199 -1.099 -2.374 1.00 21.02 H new ATOM 0 HG CYS A 20 -2.192 -0.008 0.081 1.00 51.41 H new ATOM 218 N ARG A 21 -3.533 -2.009 1.069 1.00 63.14 N ATOM 219 CA ARG A 21 -4.430 -1.544 2.122 1.00 64.23 C ATOM 220 C ARG A 21 -4.087 -0.092 2.407 1.00 21.44 C ATOM 221 O ARG A 21 -3.679 0.232 3.516 1.00 52.44 O ATOM 222 CB ARG A 21 -4.398 -2.488 3.345 1.00 3.52 C ATOM 223 CG ARG A 21 -4.864 -3.923 3.032 1.00 60.05 C ATOM 224 CD ARG A 21 -6.341 -3.994 2.611 1.00 35.22 C ATOM 225 NE ARG A 21 -6.701 -5.320 2.090 1.00 4.53 N ATOM 226 CZ ARG A 21 -7.064 -6.403 2.781 1.00 11.32 C ATOM 227 NH1 ARG A 21 -7.172 -6.361 4.104 1.00 20.14 N ATOM 228 NH2 ARG A 21 -7.328 -7.528 2.137 1.00 60.41 N ATOM 0 H ARG A 21 -2.544 -2.001 1.320 1.00 63.14 H new ATOM 0 HA ARG A 21 -5.474 -1.576 1.810 1.00 64.23 H new ATOM 0 HB2 ARG A 21 -3.382 -2.523 3.739 1.00 3.52 H new ATOM 0 HB3 ARG A 21 -5.030 -2.073 4.130 1.00 3.52 H new ATOM 0 HG2 ARG A 21 -4.244 -4.335 2.236 1.00 60.05 H new ATOM 0 HG3 ARG A 21 -4.712 -4.549 3.911 1.00 60.05 H new ATOM 0 HD2 ARG A 21 -6.974 -3.756 3.466 1.00 35.22 H new ATOM 0 HD3 ARG A 21 -6.538 -3.239 1.849 1.00 35.22 H new ATOM 0 HE ARG A 21 -6.670 -5.426 1.076 1.00 4.53 H new ATOM 0 HH11 ARG A 21 -6.977 -5.494 4.604 1.00 20.14 H new ATOM 0 HH12 ARG A 21 -7.450 -7.196 4.620 1.00 20.14 H new ATOM 0 HH21 ARG A 21 -7.253 -7.563 1.120 1.00 60.41 H new ATOM 0 HH22 ARG A 21 -7.606 -8.360 2.657 1.00 60.41 H new ATOM 242 N CYS A 22 -4.184 0.774 1.391 1.00 50.12 N ATOM 243 CA CYS A 22 -3.888 2.200 1.553 1.00 11.22 C ATOM 244 C CYS A 22 -4.861 3.153 0.862 1.00 30.11 C ATOM 245 O CYS A 22 -5.335 4.085 1.506 1.00 13.24 O ATOM 246 CB CYS A 22 -2.507 2.541 1.002 1.00 45.45 C ATOM 247 SG CYS A 22 -1.096 1.624 1.651 1.00 43.41 S ATOM 0 H CYS A 22 -4.466 0.510 0.447 1.00 50.12 H new ATOM 0 HA CYS A 22 -3.965 2.346 2.630 1.00 11.22 H new ATOM 0 HB2 CYS A 22 -2.532 2.398 -0.078 1.00 45.45 H new ATOM 0 HB3 CYS A 22 -2.328 3.602 1.179 1.00 45.45 H new ATOM 0 HG CYS A 22 -0.732 0.721 0.790 1.00 43.41 H new ATOM 252 N THR A 23 -5.118 2.954 -0.433 1.00 62.31 N ATOM 253 CA THR A 23 -5.985 3.797 -1.256 1.00 2.02 C ATOM 254 C THR A 23 -7.372 4.011 -0.647 1.00 62.14 C ATOM 255 O THR A 23 -7.999 5.036 -0.901 1.00 53.10 O ATOM 256 CB THR A 23 -6.053 3.228 -2.688 1.00 2.32 C ATOM 257 OG1 THR A 23 -6.615 1.928 -2.688 1.00 53.31 O ATOM 258 CG2 THR A 23 -4.672 3.140 -3.353 1.00 13.05 C ATOM 0 H THR A 23 -4.714 2.175 -0.954 1.00 62.31 H new ATOM 0 HA THR A 23 -5.543 4.792 -1.296 1.00 2.02 H new ATOM 0 HB THR A 23 -6.677 3.920 -3.253 1.00 2.32 H new ATOM 0 HG1 THR A 23 -6.650 1.587 -3.606 1.00 53.31 H new ATOM 0 HG21 THR A 23 -4.778 2.733 -4.359 1.00 13.05 H new ATOM 0 HG22 THR A 23 -4.231 4.135 -3.409 1.00 13.05 H new ATOM 0 HG23 THR A 23 -4.026 2.489 -2.764 1.00 13.05 H new