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 170:sc= -3.01 USER MOD Set 1.2: A 8 CYS SG : rot -92:sc= 0.398 USER MOD Set 1.3: A 10 CYS SG : rot 58:sc= 3.38 USER MOD Set 1.4: A 14 CYS SG : rot 116:sc= 1.39 USER MOD Set 1.5: A 20 CYS SG : rot 100:sc= 0.676 USER MOD Set 1.6: A 22 CYS SG : rot 23:sc= 0.757 USER MOD Single : A 7 LYS NZ :NH3+ -173:sc= -0.0128 (180deg=-0.0702) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0523 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 5.587 -1.717 4.911 1.00 51.05 N ATOM 27 CA CYS A 4 5.159 -1.966 3.551 1.00 54.54 C ATOM 28 C CYS A 4 6.296 -1.919 2.569 1.00 71.30 C ATOM 29 O CYS A 4 7.200 -1.092 2.693 1.00 72.42 O ATOM 30 CB CYS A 4 4.209 -0.874 3.116 1.00 45.12 C ATOM 31 SG CYS A 4 3.163 -1.314 1.748 1.00 52.34 S ATOM 0 HA CYS A 4 4.706 -2.957 3.553 1.00 54.54 H new ATOM 0 HB2 CYS A 4 3.582 -0.596 3.963 1.00 45.12 H new ATOM 0 HB3 CYS A 4 4.788 0.009 2.846 1.00 45.12 H new ATOM 0 HG CYS A 4 2.245 -0.406 1.594 1.00 52.34 H new ATOM 36 N ASP A 5 6.118 -2.704 1.519 1.00 41.33 N ATOM 37 CA ASP A 5 7.056 -2.874 0.436 1.00 21.12 C ATOM 38 C ASP A 5 6.290 -2.771 -0.875 1.00 0.02 C ATOM 39 O ASP A 5 5.048 -2.815 -0.900 1.00 54.44 O ATOM 40 CB ASP A 5 7.736 -4.251 0.540 1.00 40.34 C ATOM 41 CG ASP A 5 8.068 -4.673 1.970 1.00 3.42 C ATOM 42 OD1 ASP A 5 8.747 -3.923 2.704 1.00 20.13 O ATOM 43 OD2 ASP A 5 7.500 -5.696 2.414 1.00 25.04 O ATOM 0 H ASP A 5 5.274 -3.264 1.399 1.00 41.33 H new ATOM 0 HA ASP A 5 7.827 -2.105 0.483 1.00 21.12 H new ATOM 0 HB2 ASP A 5 7.084 -5.001 0.093 1.00 40.34 H new ATOM 0 HB3 ASP A 5 8.655 -4.236 -0.046 1.00 40.34 H new ATOM 48 N ASP A 6 7.065 -2.687 -1.947 1.00 51.10 N ATOM 49 CA ASP A 6 6.685 -2.589 -3.351 1.00 0.12 C ATOM 50 C ASP A 6 5.720 -3.697 -3.775 1.00 12.32 C ATOM 51 O ASP A 6 4.765 -3.449 -4.519 1.00 24.14 O ATOM 52 CB ASP A 6 7.968 -2.694 -4.196 1.00 52.33 C ATOM 53 CG ASP A 6 8.620 -4.077 -4.067 1.00 32.32 C ATOM 54 OD1 ASP A 6 9.196 -4.368 -2.991 1.00 3.11 O ATOM 55 OD2 ASP A 6 8.462 -4.917 -4.979 1.00 44.12 O ATOM 0 H ASP A 6 8.080 -2.686 -1.845 1.00 51.10 H new ATOM 0 HA ASP A 6 6.173 -1.639 -3.503 1.00 0.12 H new ATOM 0 HB2 ASP A 6 7.732 -2.499 -5.242 1.00 52.33 H new ATOM 0 HB3 ASP A 6 8.675 -1.927 -3.881 1.00 52.33 H new ATOM 60 N LYS A 7 5.898 -4.917 -3.253 1.00 52.42 N ATOM 61 CA LYS A 7 5.040 -6.043 -3.626 1.00 33.12 C ATOM 62 C LYS A 7 3.604 -5.864 -3.157 1.00 13.24 C ATOM 63 O LYS A 7 2.690 -6.494 -3.683 1.00 3.23 O ATOM 64 CB LYS A 7 5.653 -7.413 -3.280 1.00 72.50 C ATOM 65 CG LYS A 7 6.613 -7.550 -2.083 1.00 42.10 C ATOM 66 CD LYS A 7 5.877 -7.676 -0.744 1.00 62.13 C ATOM 67 CE LYS A 7 6.821 -7.938 0.442 1.00 72.02 C ATOM 68 NZ LYS A 7 7.685 -9.134 0.309 1.00 13.44 N ATOM 0 H LYS A 7 6.625 -5.147 -2.575 1.00 52.42 H new ATOM 0 HA LYS A 7 4.985 -6.039 -4.715 1.00 33.12 H new ATOM 0 HB2 LYS A 7 4.827 -8.104 -3.113 1.00 72.50 H new ATOM 0 HB3 LYS A 7 6.187 -7.761 -4.164 1.00 72.50 H new ATOM 0 HG2 LYS A 7 7.246 -8.426 -2.229 1.00 42.10 H new ATOM 0 HG3 LYS A 7 7.272 -6.682 -2.050 1.00 42.10 H new ATOM 0 HD2 LYS A 7 5.315 -6.761 -0.558 1.00 62.13 H new ATOM 0 HD3 LYS A 7 5.152 -8.487 -0.810 1.00 62.13 H new ATOM 0 HE2 LYS A 7 7.457 -7.064 0.579 1.00 72.02 H new ATOM 0 HE3 LYS A 7 6.222 -8.041 1.347 1.00 72.02 H new ATOM 0 HZ1 LYS A 7 8.196 -9.294 1.201 1.00 13.44 H new ATOM 0 HZ2 LYS A 7 7.097 -9.964 0.093 1.00 13.44 H new ATOM 0 HZ3 LYS A 7 8.369 -8.984 -0.460 1.00 13.44 H new ATOM 82 N CYS A 8 3.377 -4.978 -2.190 1.00 20.41 N ATOM 83 CA CYS A 8 2.051 -4.701 -1.671 1.00 52.12 C ATOM 84 C CYS A 8 1.283 -3.689 -2.539 1.00 14.04 C ATOM 85 O CYS A 8 0.249 -3.190 -2.079 1.00 44.44 O ATOM 86 CB CYS A 8 2.177 -4.255 -0.209 1.00 22.43 C ATOM 87 SG CYS A 8 0.626 -3.935 0.686 1.00 51.54 S ATOM 0 H CYS A 8 4.115 -4.432 -1.746 1.00 20.41 H new ATOM 0 HA CYS A 8 1.453 -5.612 -1.709 1.00 52.12 H new ATOM 0 HB2 CYS A 8 2.731 -5.021 0.334 1.00 22.43 H new ATOM 0 HB3 CYS A 8 2.779 -3.347 -0.181 1.00 22.43 H new ATOM 0 HG CYS A 8 0.316 -2.677 0.581 1.00 51.54 H new ATOM 92 N GLY A 9 1.742 -3.320 -3.744 1.00 53.13 N ATOM 93 CA GLY A 9 1.022 -2.350 -4.568 1.00 65.35 C ATOM 94 C GLY A 9 1.010 -1.062 -3.762 1.00 54.32 C ATOM 95 O GLY A 9 -0.032 -0.478 -3.428 1.00 43.34 O ATOM 0 H GLY A 9 2.601 -3.677 -4.163 1.00 53.13 H new ATOM 0 HA2 GLY A 9 1.517 -2.207 -5.529 1.00 65.35 H new ATOM 0 HA3 GLY A 9 0.008 -2.690 -4.779 1.00 65.35 H new ATOM 99 N CYS A 10 2.197 -0.729 -3.269 1.00 62.50 N ATOM 100 CA CYS A 10 2.439 0.430 -2.448 1.00 24.45 C ATOM 101 C CYS A 10 3.901 0.841 -2.522 1.00 74.12 C ATOM 102 O CYS A 10 4.760 -0.017 -2.352 1.00 64.11 O ATOM 103 CB CYS A 10 2.252 0.005 -0.983 1.00 51.32 C ATOM 104 SG CYS A 10 0.659 -0.692 -0.395 1.00 71.43 S ATOM 0 H CYS A 10 3.037 -1.281 -3.440 1.00 62.50 H new ATOM 0 HA CYS A 10 1.776 1.230 -2.778 1.00 24.45 H new ATOM 0 HB2 CYS A 10 3.023 -0.733 -0.764 1.00 51.32 H new ATOM 0 HB3 CYS A 10 2.464 0.879 -0.368 1.00 51.32 H new ATOM 0 HG CYS A 10 0.367 -1.752 -1.089 1.00 71.43 H new ATOM 109 N ALA A 11 4.152 2.141 -2.650 1.00 63.44 N ATOM 110 CA ALA A 11 5.515 2.646 -2.672 1.00 33.31 C ATOM 111 C ALA A 11 6.071 2.528 -1.243 1.00 1.33 C ATOM 112 O ALA A 11 5.359 2.106 -0.312 1.00 75.33 O ATOM 113 CB ALA A 11 5.533 4.089 -3.183 1.00 71.11 C ATOM 0 H ALA A 11 3.432 2.858 -2.739 1.00 63.44 H new ATOM 0 HA ALA A 11 6.143 2.069 -3.351 1.00 33.31 H new ATOM 0 HB1 ALA A 11 6.559 4.458 -3.196 1.00 71.11 H new ATOM 0 HB2 ALA A 11 5.123 4.123 -4.192 1.00 71.11 H new ATOM 0 HB3 ALA A 11 4.930 4.715 -2.525 1.00 71.11 H new ATOM 119 N VAL A 12 7.323 2.937 -1.054 1.00 53.14 N ATOM 120 CA VAL A 12 8.020 2.894 0.217 1.00 65.12 C ATOM 121 C VAL A 12 8.619 4.295 0.432 1.00 71.25 C ATOM 122 O VAL A 12 9.670 4.574 -0.136 1.00 44.52 O ATOM 123 CB VAL A 12 9.051 1.733 0.175 1.00 0.11 C ATOM 124 CG1 VAL A 12 9.643 1.458 1.560 1.00 70.10 C ATOM 125 CG2 VAL A 12 8.421 0.419 -0.323 1.00 54.22 C ATOM 0 H VAL A 12 7.893 3.319 -1.809 1.00 53.14 H new ATOM 0 HA VAL A 12 7.379 2.678 1.072 1.00 65.12 H new ATOM 0 HB VAL A 12 9.830 2.057 -0.515 1.00 0.11 H new ATOM 0 HG11 VAL A 12 10.360 0.640 1.493 1.00 70.10 H new ATOM 0 HG12 VAL A 12 10.147 2.353 1.925 1.00 70.10 H new ATOM 0 HG13 VAL A 12 8.844 1.185 2.249 1.00 70.10 H new ATOM 0 HG21 VAL A 12 9.178 -0.365 -0.336 1.00 54.22 H new ATOM 0 HG22 VAL A 12 7.609 0.129 0.344 1.00 54.22 H new ATOM 0 HG23 VAL A 12 8.029 0.562 -1.330 1.00 54.22 H new ATOM 135 N PRO A 13 7.975 5.210 1.189 1.00 41.11 N ATOM 136 CA PRO A 13 6.714 5.047 1.909 1.00 24.31 C ATOM 137 C PRO A 13 5.504 4.962 0.975 1.00 13.12 C ATOM 138 O PRO A 13 5.528 5.420 -0.166 1.00 50.14 O ATOM 139 CB PRO A 13 6.595 6.287 2.801 1.00 15.11 C ATOM 140 CG PRO A 13 7.357 7.353 2.021 1.00 25.34 C ATOM 141 CD PRO A 13 8.488 6.561 1.374 1.00 53.30 C ATOM 0 HA PRO A 13 6.719 4.113 2.471 1.00 24.31 H new ATOM 0 HB2 PRO A 13 5.555 6.571 2.959 1.00 15.11 H new ATOM 0 HB3 PRO A 13 7.033 6.118 3.785 1.00 15.11 H new ATOM 0 HG2 PRO A 13 6.725 7.837 1.276 1.00 25.34 H new ATOM 0 HG3 PRO A 13 7.737 8.138 2.675 1.00 25.34 H new ATOM 0 HD2 PRO A 13 8.778 7.002 0.421 1.00 53.30 H new ATOM 0 HD3 PRO A 13 9.375 6.559 2.007 1.00 53.30 H new ATOM 149 N CYS A 14 4.416 4.368 1.470 1.00 52.13 N ATOM 150 CA CYS A 14 3.184 4.219 0.704 1.00 45.33 C ATOM 151 C CYS A 14 2.533 5.596 0.556 1.00 33.12 C ATOM 152 O CYS A 14 2.478 6.320 1.544 1.00 51.32 O ATOM 153 CB CYS A 14 2.301 3.208 1.440 1.00 70.21 C ATOM 154 SG CYS A 14 0.691 2.660 0.795 1.00 22.31 S ATOM 0 H CYS A 14 4.368 3.979 2.411 1.00 52.13 H new ATOM 0 HA CYS A 14 3.358 3.841 -0.303 1.00 45.33 H new ATOM 0 HB2 CYS A 14 2.904 2.310 1.577 1.00 70.21 H new ATOM 0 HB3 CYS A 14 2.115 3.621 2.431 1.00 70.21 H new ATOM 0 HG CYS A 14 0.742 1.390 0.524 1.00 22.31 H new ATOM 159 N PRO A 15 1.971 5.931 -0.617 1.00 32.11 N ATOM 160 CA PRO A 15 1.340 7.228 -0.848 1.00 72.02 C ATOM 161 C PRO A 15 0.154 7.482 0.076 1.00 11.12 C ATOM 162 O PRO A 15 0.046 8.503 0.755 1.00 75.14 O ATOM 163 CB PRO A 15 0.853 7.178 -2.311 1.00 23.14 C ATOM 164 CG PRO A 15 0.809 5.695 -2.662 1.00 24.01 C ATOM 165 CD PRO A 15 1.968 5.147 -1.844 1.00 54.31 C ATOM 0 HA PRO A 15 2.047 8.034 -0.651 1.00 72.02 H new ATOM 0 HB2 PRO A 15 -0.130 7.638 -2.416 1.00 23.14 H new ATOM 0 HB3 PRO A 15 1.530 7.720 -2.971 1.00 23.14 H new ATOM 0 HG2 PRO A 15 -0.140 5.237 -2.384 1.00 24.01 H new ATOM 0 HG3 PRO A 15 0.945 5.523 -3.730 1.00 24.01 H new ATOM 0 HD2 PRO A 15 1.835 4.086 -1.633 1.00 54.31 H new ATOM 0 HD3 PRO A 15 2.912 5.250 -2.380 1.00 54.31 H new ATOM 173 N GLY A 16 -0.714 6.481 0.147 1.00 12.12 N ATOM 174 CA GLY A 16 -1.951 6.498 0.895 1.00 61.22 C ATOM 175 C GLY A 16 -3.034 6.011 -0.057 1.00 11.41 C ATOM 176 O GLY A 16 -2.697 5.319 -1.017 1.00 34.03 O ATOM 0 H GLY A 16 -0.562 5.598 -0.340 1.00 12.12 H new ATOM 0 HA2 GLY A 16 -1.884 5.852 1.771 1.00 61.22 H new ATOM 0 HA3 GLY A 16 -2.173 7.502 1.255 1.00 61.22 H new ATOM 180 N GLY A 17 -4.299 6.306 0.242 1.00 31.53 N ATOM 181 CA GLY A 17 -5.492 5.923 -0.515 1.00 63.34 C ATOM 182 C GLY A 17 -5.253 5.719 -2.008 1.00 64.52 C ATOM 183 O GLY A 17 -5.222 4.573 -2.466 1.00 33.44 O ATOM 0 H GLY A 17 -4.533 6.853 1.071 1.00 31.53 H new ATOM 0 HA2 GLY A 17 -5.894 5.001 -0.095 1.00 63.34 H new ATOM 0 HA3 GLY A 17 -6.253 6.692 -0.383 1.00 63.34 H new ATOM 187 N THR A 18 -5.047 6.811 -2.742 1.00 24.34 N ATOM 188 CA THR A 18 -4.805 6.835 -4.175 1.00 11.33 C ATOM 189 C THR A 18 -3.623 5.926 -4.557 1.00 75.15 C ATOM 190 O THR A 18 -2.460 6.300 -4.393 1.00 64.04 O ATOM 191 CB THR A 18 -4.586 8.299 -4.623 1.00 3.32 C ATOM 192 OG1 THR A 18 -5.411 9.197 -3.897 1.00 14.31 O ATOM 193 CG2 THR A 18 -4.904 8.478 -6.108 1.00 41.44 C ATOM 0 H THR A 18 -5.045 7.744 -2.330 1.00 24.34 H new ATOM 0 HA THR A 18 -5.674 6.438 -4.699 1.00 11.33 H new ATOM 0 HB THR A 18 -3.536 8.521 -4.431 1.00 3.32 H new ATOM 0 HG1 THR A 18 -5.246 10.113 -4.204 1.00 14.31 H new ATOM 0 HG21 THR A 18 -4.740 9.517 -6.392 1.00 41.44 H new ATOM 0 HG22 THR A 18 -4.254 7.833 -6.700 1.00 41.44 H new ATOM 0 HG23 THR A 18 -5.945 8.211 -6.292 1.00 41.44 H new ATOM 201 N GLY A 19 -3.903 4.724 -5.072 1.00 22.12 N ATOM 202 CA GLY A 19 -2.877 3.775 -5.498 1.00 24.14 C ATOM 203 C GLY A 19 -2.481 2.737 -4.453 1.00 41.43 C ATOM 204 O GLY A 19 -1.663 1.864 -4.747 1.00 73.11 O ATOM 0 H GLY A 19 -4.855 4.383 -5.204 1.00 22.12 H new ATOM 0 HA2 GLY A 19 -3.232 3.255 -6.388 1.00 24.14 H new ATOM 0 HA3 GLY A 19 -1.987 4.333 -5.789 1.00 24.14 H new ATOM 208 N CYS A 20 -3.030 2.751 -3.237 1.00 21.43 N ATOM 209 CA CYS A 20 -2.632 1.778 -2.235 1.00 14.02 C ATOM 210 C CYS A 20 -3.446 0.490 -2.204 1.00 51.53 C ATOM 211 O CYS A 20 -4.604 0.487 -1.799 1.00 63.34 O ATOM 212 CB CYS A 20 -2.742 2.417 -0.859 1.00 43.43 C ATOM 213 SG CYS A 20 -2.402 1.321 0.510 1.00 65.15 S ATOM 0 H CYS A 20 -3.740 3.417 -2.931 1.00 21.43 H new ATOM 0 HA CYS A 20 -1.615 1.495 -2.506 1.00 14.02 H new ATOM 0 HB2 CYS A 20 -2.053 3.260 -0.810 1.00 43.43 H new ATOM 0 HB3 CYS A 20 -3.748 2.820 -0.741 1.00 43.43 H new ATOM 0 HG CYS A 20 -1.190 1.521 0.935 1.00 65.15 H new ATOM 218 N ARG A 21 -2.791 -0.646 -2.434 1.00 25.23 N ATOM 219 CA ARG A 21 -3.447 -1.951 -2.365 1.00 64.50 C ATOM 220 C ARG A 21 -3.167 -2.565 -0.974 1.00 74.35 C ATOM 221 O ARG A 21 -2.739 -3.704 -0.871 1.00 62.14 O ATOM 222 CB ARG A 21 -2.997 -2.853 -3.533 1.00 45.35 C ATOM 223 CG ARG A 21 -3.468 -2.416 -4.932 1.00 1.11 C ATOM 224 CD ARG A 21 -2.693 -1.231 -5.523 1.00 62.02 C ATOM 225 NE ARG A 21 -2.895 -1.104 -6.973 1.00 1.22 N ATOM 226 CZ ARG A 21 -2.246 -0.244 -7.770 1.00 1.23 C ATOM 227 NH1 ARG A 21 -1.429 0.679 -7.265 1.00 74.42 N ATOM 228 NH2 ARG A 21 -2.426 -0.303 -9.078 1.00 33.01 N ATOM 0 H ARG A 21 -1.800 -0.689 -2.671 1.00 25.23 H new ATOM 0 HA ARG A 21 -4.526 -1.846 -2.477 1.00 64.50 H new ATOM 0 HB2 ARG A 21 -1.908 -2.899 -3.534 1.00 45.35 H new ATOM 0 HB3 ARG A 21 -3.358 -3.864 -3.347 1.00 45.35 H new ATOM 0 HG2 ARG A 21 -3.383 -3.264 -5.611 1.00 1.11 H new ATOM 0 HG3 ARG A 21 -4.525 -2.153 -4.880 1.00 1.11 H new ATOM 0 HD2 ARG A 21 -3.009 -0.311 -5.032 1.00 62.02 H new ATOM 0 HD3 ARG A 21 -1.630 -1.354 -5.315 1.00 62.02 H new ATOM 0 HE ARG A 21 -3.583 -1.719 -7.407 1.00 1.22 H new ATOM 0 HH11 ARG A 21 -1.289 0.739 -6.256 1.00 74.42 H new ATOM 0 HH12 ARG A 21 -0.943 1.325 -7.887 1.00 74.42 H new ATOM 0 HH21 ARG A 21 -3.056 -1.000 -9.475 1.00 33.01 H new ATOM 0 HH22 ARG A 21 -1.935 0.349 -9.690 1.00 33.01 H new ATOM 242 N CYS A 22 -3.132 -1.757 0.108 1.00 14.11 N ATOM 243 CA CYS A 22 -2.894 -2.318 1.456 1.00 10.32 C ATOM 244 C CYS A 22 -4.183 -2.996 1.914 1.00 42.53 C ATOM 245 O CYS A 22 -4.132 -4.097 2.443 1.00 2.03 O ATOM 246 CB CYS A 22 -2.475 -1.316 2.558 1.00 55.32 C ATOM 247 SG CYS A 22 -0.763 -0.679 2.672 1.00 31.33 S ATOM 0 H CYS A 22 -3.261 -0.746 0.079 1.00 14.11 H new ATOM 0 HA CYS A 22 -2.045 -2.992 1.339 1.00 10.32 H new ATOM 0 HB2 CYS A 22 -3.130 -0.450 2.464 1.00 55.32 H new ATOM 0 HB3 CYS A 22 -2.703 -1.785 3.515 1.00 55.32 H new ATOM 0 HG CYS A 22 -0.182 -0.786 1.514 1.00 31.33 H new ATOM 252 N THR A 23 -5.318 -2.322 1.734 1.00 0.34 N ATOM 253 CA THR A 23 -6.610 -2.861 2.103 1.00 0.43 C ATOM 254 C THR A 23 -6.802 -4.155 1.307 1.00 44.41 C ATOM 255 O THR A 23 -6.688 -4.146 0.078 1.00 3.02 O ATOM 256 CB THR A 23 -7.692 -1.785 1.863 1.00 65.25 C ATOM 257 OG1 THR A 23 -8.991 -2.248 2.193 1.00 1.41 O ATOM 258 CG2 THR A 23 -7.749 -1.216 0.439 1.00 41.43 C ATOM 0 H THR A 23 -5.359 -1.387 1.328 1.00 0.34 H new ATOM 0 HA THR A 23 -6.686 -3.115 3.160 1.00 0.43 H new ATOM 0 HB THR A 23 -7.380 -0.980 2.529 1.00 65.25 H new ATOM 0 HG1 THR A 23 -9.644 -1.536 2.028 1.00 1.41 H new ATOM 0 HG21 THR A 23 -8.541 -0.470 0.377 1.00 41.43 H new ATOM 0 HG22 THR A 23 -6.793 -0.752 0.194 1.00 41.43 H new ATOM 0 HG23 THR A 23 -7.953 -2.021 -0.267 1.00 41.43 H new