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 -164:sc= 0.565 USER MOD Set 1.2: A 8 CYS SG : rot 170:sc= 0 USER MOD Set 1.3: A 10 CYS SG : rot 51:sc= 1.07 USER MOD Set 1.4: A 14 CYS SG : rot 20:sc= -1.19 USER MOD Set 1.5: A 20 CYS SG : rot 180:sc= 0 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 USER MOD ----------------------------------------------------------------- ATOM 26 N CYS A 4 5.756 0.194 -3.151 1.00 12.33 N ATOM 27 CA CYS A 4 4.881 1.285 -2.783 1.00 55.43 C ATOM 28 C CYS A 4 5.660 2.433 -2.167 1.00 42.32 C ATOM 29 O CYS A 4 6.864 2.337 -1.948 1.00 44.01 O ATOM 30 CB CYS A 4 3.867 0.711 -1.805 1.00 33.03 C ATOM 31 SG CYS A 4 2.459 1.757 -1.383 1.00 75.55 S ATOM 0 HA CYS A 4 4.383 1.699 -3.659 1.00 55.43 H new ATOM 0 HB2 CYS A 4 3.485 -0.221 -2.221 1.00 33.03 H new ATOM 0 HB3 CYS A 4 4.390 0.458 -0.883 1.00 33.03 H new ATOM 0 HG CYS A 4 1.879 1.294 -0.315 1.00 75.55 H new ATOM 36 N ASP A 5 4.914 3.483 -1.851 1.00 11.44 N ATOM 37 CA ASP A 5 5.324 4.743 -1.266 1.00 72.22 C ATOM 38 C ASP A 5 4.339 5.105 -0.164 1.00 20.04 C ATOM 39 O ASP A 5 3.215 4.583 -0.121 1.00 34.44 O ATOM 40 CB ASP A 5 5.289 5.874 -2.303 1.00 45.34 C ATOM 41 CG ASP A 5 5.804 5.443 -3.667 1.00 54.12 C ATOM 42 OD1 ASP A 5 7.040 5.391 -3.850 1.00 23.23 O ATOM 43 OD2 ASP A 5 4.951 5.100 -4.517 1.00 23.31 O ATOM 0 H ASP A 5 3.908 3.467 -2.016 1.00 11.44 H new ATOM 0 HA ASP A 5 6.340 4.631 -0.887 1.00 72.22 H new ATOM 0 HB2 ASP A 5 4.266 6.235 -2.404 1.00 45.34 H new ATOM 0 HB3 ASP A 5 5.888 6.710 -1.942 1.00 45.34 H new ATOM 48 N ASP A 6 4.736 6.043 0.696 1.00 2.34 N ATOM 49 CA ASP A 6 3.887 6.504 1.798 1.00 54.33 C ATOM 50 C ASP A 6 2.728 7.313 1.222 1.00 44.20 C ATOM 51 O ASP A 6 1.636 7.323 1.790 1.00 31.31 O ATOM 52 CB ASP A 6 4.667 7.338 2.825 1.00 72.24 C ATOM 53 CG ASP A 6 5.287 6.477 3.922 1.00 54.13 C ATOM 54 OD1 ASP A 6 4.584 5.633 4.529 1.00 54.51 O ATOM 55 OD2 ASP A 6 6.483 6.633 4.241 1.00 1.40 O ATOM 0 H ASP A 6 5.646 6.502 0.651 1.00 2.34 H new ATOM 0 HA ASP A 6 3.509 5.630 2.329 1.00 54.33 H new ATOM 0 HB2 ASP A 6 5.454 7.894 2.315 1.00 72.24 H new ATOM 0 HB3 ASP A 6 3.999 8.071 3.276 1.00 72.24 H new ATOM 60 N LYS A 7 2.938 7.906 0.039 1.00 52.12 N ATOM 61 CA LYS A 7 1.995 8.714 -0.735 1.00 62.33 C ATOM 62 C LYS A 7 0.657 7.996 -0.879 1.00 2.53 C ATOM 63 O LYS A 7 -0.409 8.595 -0.811 1.00 74.10 O ATOM 64 CB LYS A 7 2.579 8.968 -2.137 1.00 74.01 C ATOM 65 CG LYS A 7 3.985 9.585 -2.118 1.00 64.32 C ATOM 66 CD LYS A 7 4.470 9.952 -3.525 1.00 13.33 C ATOM 67 CE LYS A 7 5.143 8.788 -4.261 1.00 51.42 C ATOM 68 NZ LYS A 7 5.828 9.241 -5.490 1.00 32.32 N ATOM 0 H LYS A 7 3.838 7.826 -0.434 1.00 52.12 H new ATOM 0 HA LYS A 7 1.834 9.657 -0.212 1.00 62.33 H new ATOM 0 HB2 LYS A 7 2.613 8.025 -2.683 1.00 74.01 H new ATOM 0 HB3 LYS A 7 1.909 9.630 -2.686 1.00 74.01 H new ATOM 0 HG2 LYS A 7 3.981 10.477 -1.492 1.00 64.32 H new ATOM 0 HG3 LYS A 7 4.684 8.881 -1.666 1.00 64.32 H new ATOM 0 HD2 LYS A 7 3.622 10.302 -4.113 1.00 13.33 H new ATOM 0 HD3 LYS A 7 5.173 10.782 -3.454 1.00 13.33 H new ATOM 0 HE2 LYS A 7 5.863 8.307 -3.599 1.00 51.42 H new ATOM 0 HE3 LYS A 7 4.395 8.038 -4.517 1.00 51.42 H new ATOM 0 HZ1 LYS A 7 6.271 8.426 -5.961 1.00 32.32 H new ATOM 0 HZ2 LYS A 7 5.136 9.678 -6.132 1.00 32.32 H new ATOM 0 HZ3 LYS A 7 6.559 9.938 -5.243 1.00 32.32 H new ATOM 82 N CYS A 8 0.741 6.678 -1.045 1.00 74.22 N ATOM 83 CA CYS A 8 -0.386 5.781 -1.198 1.00 3.51 C ATOM 84 C CYS A 8 -1.317 5.806 0.032 1.00 44.43 C ATOM 85 O CYS A 8 -2.511 5.549 -0.091 1.00 2.24 O ATOM 86 CB CYS A 8 0.213 4.400 -1.430 1.00 33.10 C ATOM 87 SG CYS A 8 -0.935 3.155 -2.034 1.00 33.23 S ATOM 0 H CYS A 8 1.637 6.192 -1.077 1.00 74.22 H new ATOM 0 HA CYS A 8 -1.018 6.083 -2.033 1.00 3.51 H new ATOM 0 HB2 CYS A 8 1.031 4.493 -2.144 1.00 33.10 H new ATOM 0 HB3 CYS A 8 0.645 4.048 -0.493 1.00 33.10 H new ATOM 0 HG CYS A 8 -0.275 2.094 -2.393 1.00 33.23 H new ATOM 92 N GLY A 9 -0.781 6.028 1.235 1.00 4.42 N ATOM 93 CA GLY A 9 -1.513 6.113 2.498 1.00 55.33 C ATOM 94 C GLY A 9 -1.245 4.933 3.415 1.00 20.24 C ATOM 95 O GLY A 9 -1.783 4.851 4.519 1.00 12.01 O ATOM 0 H GLY A 9 0.223 6.159 1.359 1.00 4.42 H new ATOM 0 HA2 GLY A 9 -1.238 7.035 3.010 1.00 55.33 H new ATOM 0 HA3 GLY A 9 -2.581 6.170 2.290 1.00 55.33 H new ATOM 99 N CYS A 10 -0.455 3.973 2.941 1.00 21.05 N ATOM 100 CA CYS A 10 -0.058 2.775 3.656 1.00 15.11 C ATOM 101 C CYS A 10 1.460 2.757 3.675 1.00 11.22 C ATOM 102 O CYS A 10 2.066 3.373 2.795 1.00 14.52 O ATOM 103 CB CYS A 10 -0.604 1.523 2.960 1.00 74.40 C ATOM 104 SG CYS A 10 0.389 0.867 1.575 1.00 42.12 S ATOM 0 H CYS A 10 -0.058 4.017 2.002 1.00 21.05 H new ATOM 0 HA CYS A 10 -0.459 2.778 4.669 1.00 15.11 H new ATOM 0 HB2 CYS A 10 -0.711 0.736 3.707 1.00 74.40 H new ATOM 0 HB3 CYS A 10 -1.604 1.747 2.588 1.00 74.40 H new ATOM 0 HG CYS A 10 1.625 0.730 1.954 1.00 42.12 H new ATOM 109 N ALA A 11 2.042 1.965 4.574 1.00 5.42 N ATOM 110 CA ALA A 11 3.486 1.854 4.682 1.00 25.35 C ATOM 111 C ALA A 11 4.108 1.459 3.335 1.00 50.13 C ATOM 112 O ALA A 11 3.501 0.745 2.516 1.00 34.34 O ATOM 113 CB ALA A 11 3.852 0.852 5.782 1.00 40.13 C ATOM 0 H ALA A 11 1.527 1.389 5.240 1.00 5.42 H new ATOM 0 HA ALA A 11 3.894 2.827 4.955 1.00 25.35 H new ATOM 0 HB1 ALA A 11 4.937 0.774 5.857 1.00 40.13 H new ATOM 0 HB2 ALA A 11 3.446 1.193 6.734 1.00 40.13 H new ATOM 0 HB3 ALA A 11 3.434 -0.125 5.538 1.00 40.13 H new ATOM 119 N VAL A 12 5.335 1.938 3.157 1.00 62.45 N ATOM 120 CA VAL A 12 6.189 1.757 1.999 1.00 32.32 C ATOM 121 C VAL A 12 6.512 0.274 1.771 1.00 63.11 C ATOM 122 O VAL A 12 6.046 -0.232 0.750 1.00 14.33 O ATOM 123 CB VAL A 12 7.435 2.655 2.150 1.00 13.30 C ATOM 124 CG1 VAL A 12 8.519 2.298 1.130 1.00 13.25 C ATOM 125 CG2 VAL A 12 7.088 4.142 2.023 1.00 31.25 C ATOM 0 H VAL A 12 5.787 2.504 3.875 1.00 62.45 H new ATOM 0 HA VAL A 12 5.670 2.071 1.094 1.00 32.32 H new ATOM 0 HB VAL A 12 7.821 2.471 3.153 1.00 13.30 H new ATOM 0 HG11 VAL A 12 9.379 2.953 1.269 1.00 13.25 H new ATOM 0 HG12 VAL A 12 8.825 1.261 1.272 1.00 13.25 H new ATOM 0 HG13 VAL A 12 8.126 2.425 0.121 1.00 13.25 H new ATOM 0 HG21 VAL A 12 7.994 4.738 2.136 1.00 31.25 H new ATOM 0 HG22 VAL A 12 6.649 4.331 1.043 1.00 31.25 H new ATOM 0 HG23 VAL A 12 6.374 4.417 2.800 1.00 31.25 H new ATOM 135 N PRO A 13 7.259 -0.437 2.652 1.00 62.31 N ATOM 136 CA PRO A 13 7.610 -1.841 2.457 1.00 71.45 C ATOM 137 C PRO A 13 6.370 -2.716 2.607 1.00 33.11 C ATOM 138 O PRO A 13 6.059 -3.253 3.673 1.00 74.20 O ATOM 139 CB PRO A 13 8.707 -2.148 3.479 1.00 3.21 C ATOM 140 CG PRO A 13 8.361 -1.212 4.632 1.00 42.25 C ATOM 141 CD PRO A 13 7.868 0.030 3.895 1.00 60.21 C ATOM 0 HA PRO A 13 7.985 -2.049 1.455 1.00 71.45 H new ATOM 0 HB2 PRO A 13 8.692 -3.193 3.787 1.00 3.21 H new ATOM 0 HB3 PRO A 13 9.701 -1.948 3.079 1.00 3.21 H new ATOM 0 HG2 PRO A 13 7.594 -1.632 5.282 1.00 42.25 H new ATOM 0 HG3 PRO A 13 9.227 -0.998 5.258 1.00 42.25 H new ATOM 0 HD2 PRO A 13 7.145 0.577 4.499 1.00 60.21 H new ATOM 0 HD3 PRO A 13 8.693 0.712 3.690 1.00 60.21 H new ATOM 149 N CYS A 14 5.616 -2.829 1.528 1.00 41.04 N ATOM 150 CA CYS A 14 4.396 -3.597 1.443 1.00 42.24 C ATOM 151 C CYS A 14 4.680 -5.097 1.610 1.00 12.12 C ATOM 152 O CYS A 14 5.385 -5.649 0.768 1.00 70.24 O ATOM 153 CB CYS A 14 3.775 -3.263 0.095 1.00 45.13 C ATOM 154 SG CYS A 14 2.898 -1.681 0.120 1.00 34.44 S ATOM 0 H CYS A 14 5.852 -2.366 0.651 1.00 41.04 H new ATOM 0 HA CYS A 14 3.702 -3.345 2.245 1.00 42.24 H new ATOM 0 HB2 CYS A 14 4.556 -3.232 -0.665 1.00 45.13 H new ATOM 0 HB3 CYS A 14 3.083 -4.055 -0.191 1.00 45.13 H new ATOM 0 HG CYS A 14 3.318 -0.968 1.122 1.00 34.44 H new ATOM 159 N PRO A 15 4.098 -5.787 2.612 1.00 32.42 N ATOM 160 CA PRO A 15 4.339 -7.213 2.827 1.00 70.22 C ATOM 161 C PRO A 15 3.827 -8.100 1.688 1.00 63.41 C ATOM 162 O PRO A 15 4.342 -9.200 1.495 1.00 45.22 O ATOM 163 CB PRO A 15 3.682 -7.551 4.168 1.00 42.11 C ATOM 164 CG PRO A 15 2.590 -6.496 4.307 1.00 31.11 C ATOM 165 CD PRO A 15 3.240 -5.275 3.670 1.00 63.31 C ATOM 0 HA PRO A 15 5.410 -7.415 2.844 1.00 70.22 H new ATOM 0 HB2 PRO A 15 3.268 -8.559 4.169 1.00 42.11 H new ATOM 0 HB3 PRO A 15 4.397 -7.499 4.989 1.00 42.11 H new ATOM 0 HG2 PRO A 15 1.675 -6.786 3.790 1.00 31.11 H new ATOM 0 HG3 PRO A 15 2.325 -6.319 5.349 1.00 31.11 H new ATOM 0 HD2 PRO A 15 2.487 -4.596 3.269 1.00 63.31 H new ATOM 0 HD3 PRO A 15 3.818 -4.712 4.404 1.00 63.31 H new ATOM 173 N GLY A 16 2.848 -7.618 0.926 1.00 24.24 N ATOM 174 CA GLY A 16 2.235 -8.280 -0.206 1.00 54.55 C ATOM 175 C GLY A 16 1.568 -7.215 -1.059 1.00 63.21 C ATOM 176 O GLY A 16 1.426 -6.069 -0.611 1.00 30.43 O ATOM 0 H GLY A 16 2.442 -6.698 1.099 1.00 24.24 H new ATOM 0 HA2 GLY A 16 2.984 -8.820 -0.785 1.00 54.55 H new ATOM 0 HA3 GLY A 16 1.503 -9.014 0.131 1.00 54.55 H new ATOM 180 N GLY A 17 1.176 -7.567 -2.280 1.00 11.15 N ATOM 181 CA GLY A 17 0.533 -6.657 -3.210 1.00 51.41 C ATOM 182 C GLY A 17 -0.966 -6.694 -3.003 1.00 21.05 C ATOM 183 O GLY A 17 -1.475 -5.947 -2.168 1.00 22.43 O ATOM 0 H GLY A 17 1.300 -8.508 -2.653 1.00 11.15 H new ATOM 0 HA2 GLY A 17 0.906 -5.644 -3.060 1.00 51.41 H new ATOM 0 HA3 GLY A 17 0.776 -6.937 -4.235 1.00 51.41 H new ATOM 187 N THR A 18 -1.643 -7.600 -3.706 1.00 42.10 N ATOM 188 CA THR A 18 -3.090 -7.770 -3.660 1.00 32.14 C ATOM 189 C THR A 18 -3.656 -7.924 -2.253 1.00 33.11 C ATOM 190 O THR A 18 -4.569 -7.180 -1.913 1.00 4.14 O ATOM 191 CB THR A 18 -3.528 -8.898 -4.605 1.00 51.53 C ATOM 192 OG1 THR A 18 -4.935 -9.010 -4.618 1.00 72.52 O ATOM 193 CG2 THR A 18 -2.927 -10.272 -4.296 1.00 44.55 C ATOM 0 H THR A 18 -1.185 -8.254 -4.341 1.00 42.10 H new ATOM 0 HA THR A 18 -3.526 -6.837 -4.018 1.00 32.14 H new ATOM 0 HB THR A 18 -3.142 -8.606 -5.582 1.00 51.53 H new ATOM 0 HG1 THR A 18 -5.200 -9.732 -5.226 1.00 72.52 H new ATOM 0 HG21 THR A 18 -3.296 -11.001 -5.017 1.00 44.55 H new ATOM 0 HG22 THR A 18 -1.840 -10.216 -4.360 1.00 44.55 H new ATOM 0 HG23 THR A 18 -3.216 -10.578 -3.291 1.00 44.55 H new ATOM 201 N GLY A 19 -3.103 -8.792 -1.400 1.00 10.51 N ATOM 202 CA GLY A 19 -3.639 -8.978 -0.055 1.00 52.42 C ATOM 203 C GLY A 19 -3.610 -7.717 0.818 1.00 34.24 C ATOM 204 O GLY A 19 -4.217 -7.712 1.892 1.00 72.21 O ATOM 0 H GLY A 19 -2.292 -9.371 -1.617 1.00 10.51 H new ATOM 0 HA2 GLY A 19 -4.668 -9.328 -0.132 1.00 52.42 H new ATOM 0 HA3 GLY A 19 -3.072 -9.764 0.444 1.00 52.42 H new ATOM 208 N CYS A 20 -2.871 -6.678 0.419 1.00 50.20 N ATOM 209 CA CYS A 20 -2.754 -5.414 1.143 1.00 60.10 C ATOM 210 C CYS A 20 -3.907 -4.484 0.734 1.00 44.33 C ATOM 211 O CYS A 20 -4.492 -4.667 -0.330 1.00 22.35 O ATOM 212 CB CYS A 20 -1.388 -4.812 0.790 1.00 72.10 C ATOM 213 SG CYS A 20 -0.793 -3.446 1.826 1.00 23.42 S ATOM 0 H CYS A 20 -2.323 -6.696 -0.441 1.00 50.20 H new ATOM 0 HA CYS A 20 -2.819 -5.558 2.221 1.00 60.10 H new ATOM 0 HB2 CYS A 20 -0.647 -5.611 0.825 1.00 72.10 H new ATOM 0 HB3 CYS A 20 -1.429 -4.461 -0.241 1.00 72.10 H new ATOM 0 HG CYS A 20 0.371 -3.053 1.400 1.00 23.42 H new ATOM 218 N ARG A 21 -4.227 -3.434 1.508 1.00 44.15 N ATOM 219 CA ARG A 21 -5.311 -2.507 1.165 1.00 14.32 C ATOM 220 C ARG A 21 -4.749 -1.449 0.230 1.00 43.55 C ATOM 221 O ARG A 21 -4.706 -0.263 0.551 1.00 45.23 O ATOM 222 CB ARG A 21 -5.972 -1.899 2.412 1.00 51.22 C ATOM 223 CG ARG A 21 -6.696 -2.950 3.261 1.00 54.02 C ATOM 224 CD ARG A 21 -7.820 -2.360 4.119 1.00 52.12 C ATOM 225 NE ARG A 21 -7.360 -1.326 5.063 1.00 44.30 N ATOM 226 CZ ARG A 21 -7.925 -1.053 6.248 1.00 11.13 C ATOM 227 NH1 ARG A 21 -9.002 -1.715 6.665 1.00 71.32 N ATOM 228 NH2 ARG A 21 -7.402 -0.123 7.040 1.00 65.00 N ATOM 0 H ARG A 21 -3.746 -3.208 2.379 1.00 44.15 H new ATOM 0 HA ARG A 21 -6.110 -3.049 0.659 1.00 14.32 H new ATOM 0 HB2 ARG A 21 -5.212 -1.406 3.019 1.00 51.22 H new ATOM 0 HB3 ARG A 21 -6.682 -1.131 2.105 1.00 51.22 H new ATOM 0 HG2 ARG A 21 -7.111 -3.715 2.605 1.00 54.02 H new ATOM 0 HG3 ARG A 21 -5.973 -3.445 3.910 1.00 54.02 H new ATOM 0 HD2 ARG A 21 -8.579 -1.931 3.464 1.00 52.12 H new ATOM 0 HD3 ARG A 21 -8.299 -3.164 4.678 1.00 52.12 H new ATOM 0 HE ARG A 21 -6.546 -0.773 4.793 1.00 44.30 H new ATOM 0 HH11 ARG A 21 -9.411 -2.444 6.080 1.00 71.32 H new ATOM 0 HH12 ARG A 21 -9.418 -1.494 7.570 1.00 71.32 H new ATOM 0 HH21 ARG A 21 -6.568 0.386 6.747 1.00 65.00 H new ATOM 0 HH22 ARG A 21 -7.835 0.082 7.941 1.00 65.00 H new ATOM 242 N CYS A 22 -4.137 -1.881 -0.867 1.00 30.33 N ATOM 243 CA CYS A 22 -3.522 -1.002 -1.852 1.00 40.14 C ATOM 244 C CYS A 22 -4.445 -0.508 -2.971 1.00 73.22 C ATOM 245 O CYS A 22 -3.983 0.297 -3.777 1.00 71.23 O ATOM 246 CB CYS A 22 -2.233 -1.627 -2.386 1.00 34.40 C ATOM 247 SG CYS A 22 -0.731 -1.159 -1.495 1.00 43.15 S ATOM 0 H CYS A 22 -4.053 -2.871 -1.100 1.00 30.33 H new ATOM 0 HA CYS A 22 -3.281 -0.084 -1.316 1.00 40.14 H new ATOM 0 HB2 CYS A 22 -2.333 -2.712 -2.355 1.00 34.40 H new ATOM 0 HB3 CYS A 22 -2.118 -1.348 -3.433 1.00 34.40 H new ATOM 0 HG CYS A 22 0.295 -1.749 -2.034 1.00 43.15 H new ATOM 252 N THR A 23 -5.712 -0.907 -3.015 1.00 23.11 N ATOM 253 CA THR A 23 -6.666 -0.468 -4.028 1.00 61.32 C ATOM 254 C THR A 23 -8.012 -0.103 -3.357 1.00 60.55 C ATOM 255 O THR A 23 -8.989 0.232 -4.031 1.00 2.25 O ATOM 256 CB THR A 23 -6.691 -1.513 -5.171 1.00 13.42 C ATOM 257 OG1 THR A 23 -7.219 -0.982 -6.370 1.00 34.12 O ATOM 258 CG2 THR A 23 -7.443 -2.796 -4.822 1.00 70.15 C ATOM 0 H THR A 23 -6.112 -1.555 -2.336 1.00 23.11 H new ATOM 0 HA THR A 23 -6.375 0.461 -4.518 1.00 61.32 H new ATOM 0 HB THR A 23 -5.642 -1.773 -5.317 1.00 13.42 H new ATOM 0 HG1 THR A 23 -7.215 -1.674 -7.064 1.00 34.12 H new ATOM 0 HG21 THR A 23 -7.416 -3.477 -5.673 1.00 70.15 H new ATOM 0 HG22 THR A 23 -6.972 -3.271 -3.962 1.00 70.15 H new ATOM 0 HG23 THR A 23 -8.479 -2.557 -4.582 1.00 70.15 H new