USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 90 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -170:sc= 0.0404 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -0.618 2.013 -3.853 1.00 0.00 N ATOM 2 CA CYS A 1 -1.925 2.586 -4.043 1.00 0.00 C ATOM 3 C CYS A 1 -2.866 1.520 -4.520 1.00 0.00 C ATOM 4 O CYS A 1 -3.260 1.478 -5.684 1.00 0.00 O ATOM 5 CB CYS A 1 -1.923 3.799 -5.012 1.00 0.00 C ATOM 6 SG CYS A 1 -3.369 4.879 -4.771 1.00 0.00 S ATOM 0 H3 CYS A 1 0.039 2.748 -3.522 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.259 2.975 -3.081 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.011 4.378 -4.864 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.909 3.439 -6.041 1.00 0.00 H new ATOM 11 N VAL A 2 -3.267 0.644 -3.576 1.00 0.00 N ATOM 12 CA VAL A 2 -4.365 -0.278 -3.729 1.00 0.00 C ATOM 13 C VAL A 2 -5.218 0.009 -2.523 1.00 0.00 C ATOM 14 O VAL A 2 -5.050 1.045 -1.879 1.00 0.00 O ATOM 15 CB VAL A 2 -3.942 -1.742 -3.810 1.00 0.00 C ATOM 16 CG1 VAL A 2 -3.286 -1.989 -5.185 1.00 0.00 C ATOM 17 CG2 VAL A 2 -2.983 -2.102 -2.656 1.00 0.00 C ATOM 0 H VAL A 2 -2.810 0.572 -2.667 1.00 0.00 H new ATOM 0 HA VAL A 2 -4.887 -0.135 -4.675 1.00 0.00 H new ATOM 0 HB VAL A 2 -4.816 -2.385 -3.708 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -2.978 -3.032 -5.259 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.003 -1.766 -5.975 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.414 -1.344 -5.293 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.696 -3.150 -2.735 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.092 -1.476 -2.714 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.483 -1.934 -1.702 1.00 0.00 H new ATOM 27 N TRP A 3 -6.174 -0.889 -2.186 1.00 0.00 N ATOM 28 CA TRP A 3 -6.975 -0.730 -1.003 1.00 0.00 C ATOM 29 C TRP A 3 -7.114 -2.091 -0.394 1.00 0.00 C ATOM 30 O TRP A 3 -7.227 -3.094 -1.099 1.00 0.00 O ATOM 31 CB TRP A 3 -8.365 -0.108 -1.288 1.00 0.00 C ATOM 32 CG TRP A 3 -9.121 0.332 -0.048 1.00 0.00 C ATOM 33 CD1 TRP A 3 -10.257 -0.193 0.498 1.00 0.00 C ATOM 34 CD2 TRP A 3 -8.700 1.397 0.826 1.00 0.00 C ATOM 35 NE1 TRP A 3 -10.585 0.478 1.654 1.00 0.00 N ATOM 36 CE2 TRP A 3 -9.639 1.457 1.878 1.00 0.00 C ATOM 37 CE3 TRP A 3 -7.613 2.267 0.778 1.00 0.00 C ATOM 38 CZ2 TRP A 3 -9.505 2.392 2.901 1.00 0.00 C ATOM 39 CZ3 TRP A 3 -7.477 3.206 1.811 1.00 0.00 C ATOM 40 CH2 TRP A 3 -8.409 3.267 2.857 1.00 0.00 C ATOM 0 H TRP A 3 -6.390 -1.723 -2.733 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.486 -0.031 -0.324 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.237 0.752 -1.945 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.971 -0.835 -1.829 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -10.818 -1.017 0.082 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -11.393 0.284 2.246 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.897 2.220 -0.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -10.224 2.442 3.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.643 3.892 1.801 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -8.281 3.999 3.641 1.00 0.00 H new ATOM 51 N GLY A 4 -7.083 -2.138 0.959 1.00 0.00 N ATOM 52 CA GLY A 4 -7.193 -3.352 1.728 1.00 0.00 C ATOM 53 C GLY A 4 -5.851 -4.014 1.780 1.00 0.00 C ATOM 54 O GLY A 4 -5.705 -5.159 1.353 1.00 0.00 O ATOM 0 H GLY A 4 -6.978 -1.304 1.537 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.543 -3.130 2.736 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.926 -4.020 1.276 1.00 0.00 H new ATOM 58 N GLY A 5 -4.840 -3.287 2.305 1.00 0.00 N ATOM 59 CA GLY A 5 -3.475 -3.741 2.329 1.00 0.00 C ATOM 60 C GLY A 5 -2.901 -3.473 3.678 1.00 0.00 C ATOM 61 O GLY A 5 -3.538 -2.876 4.544 1.00 0.00 O ATOM 0 H GLY A 5 -4.973 -2.365 2.721 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.428 -4.807 2.104 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.893 -3.228 1.563 1.00 0.00 H new ATOM 65 N ASP A 6 -1.653 -3.952 3.871 1.00 0.00 N ATOM 66 CA ASP A 6 -0.978 -3.976 5.143 1.00 0.00 C ATOM 67 C ASP A 6 -0.201 -2.706 5.340 1.00 0.00 C ATOM 68 O ASP A 6 -0.205 -2.149 6.436 1.00 0.00 O ATOM 69 CB ASP A 6 0.014 -5.164 5.256 1.00 0.00 C ATOM 70 CG ASP A 6 -0.737 -6.482 5.059 1.00 0.00 C ATOM 71 OD1 ASP A 6 -1.621 -6.791 5.901 1.00 0.00 O ATOM 72 OD2 ASP A 6 -0.437 -7.193 4.062 1.00 0.00 O ATOM 0 H ASP A 6 -1.091 -4.338 3.113 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.750 -4.085 5.905 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.800 -5.067 4.507 1.00 0.00 H new ATOM 0 HB3 ASP A 6 0.500 -5.153 6.232 1.00 0.00 H new ATOM 77 N CYS A 7 0.503 -2.235 4.282 1.00 0.00 N ATOM 78 CA CYS A 7 1.474 -1.171 4.395 1.00 0.00 C ATOM 79 C CYS A 7 1.000 -0.046 3.516 1.00 0.00 C ATOM 80 O CYS A 7 -0.168 0.329 3.593 1.00 0.00 O ATOM 81 CB CYS A 7 2.908 -1.646 4.049 1.00 0.00 C ATOM 82 SG CYS A 7 3.482 -2.954 5.174 1.00 0.00 S ATOM 0 H CYS A 7 0.398 -2.597 3.334 1.00 0.00 H new ATOM 0 HA CYS A 7 1.546 -0.827 5.427 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.930 -2.014 3.023 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.592 -0.799 4.099 1.00 0.00 H new ATOM 0 HG CYS A 7 4.685 -3.317 4.840 1.00 0.00 H new ATOM 87 N THR A 8 1.902 0.550 2.697 1.00 0.00 N ATOM 88 CA THR A 8 1.645 1.777 1.979 1.00 0.00 C ATOM 89 C THR A 8 2.378 1.634 0.671 1.00 0.00 C ATOM 90 O THR A 8 3.471 1.071 0.642 1.00 0.00 O ATOM 91 CB THR A 8 2.164 3.000 2.740 1.00 0.00 C ATOM 92 OG1 THR A 8 1.601 3.046 4.046 1.00 0.00 O ATOM 93 CG2 THR A 8 1.809 4.316 2.024 1.00 0.00 C ATOM 0 H THR A 8 2.834 0.170 2.529 1.00 0.00 H new ATOM 0 HA THR A 8 0.574 1.932 1.845 1.00 0.00 H new ATOM 0 HB THR A 8 3.248 2.901 2.790 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.942 3.832 4.522 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.196 5.158 2.598 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.253 4.320 1.029 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.726 4.403 1.938 1.00 0.00 H new ATOM 101 N ASP A 9 1.800 2.159 -0.447 1.00 0.00 N ATOM 102 CA ASP A 9 2.513 2.341 -1.698 1.00 0.00 C ATOM 103 C ASP A 9 3.120 3.722 -1.592 1.00 0.00 C ATOM 104 O ASP A 9 4.134 3.903 -0.920 1.00 0.00 O ATOM 105 CB ASP A 9 1.682 2.090 -3.016 1.00 0.00 C ATOM 106 CG ASP A 9 0.279 2.660 -3.073 1.00 0.00 C ATOM 107 OD1 ASP A 9 -0.070 3.604 -2.369 1.00 0.00 O ATOM 0 H ASP A 9 0.826 2.461 -0.483 1.00 0.00 H new ATOM 0 HA ASP A 9 3.271 1.567 -1.817 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.247 2.499 -3.854 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.615 1.013 -3.173 1.00 0.00 H new ATOM 112 N PHE A 10 2.462 4.727 -2.207 1.00 0.00 N ATOM 113 CA PHE A 10 2.702 6.133 -2.027 1.00 0.00 C ATOM 114 C PHE A 10 1.846 6.555 -0.868 1.00 0.00 C ATOM 115 O PHE A 10 0.742 6.044 -0.686 1.00 0.00 O ATOM 116 CB PHE A 10 2.244 6.969 -3.245 1.00 0.00 C ATOM 117 CG PHE A 10 3.052 6.594 -4.455 1.00 0.00 C ATOM 118 CD1 PHE A 10 4.365 7.068 -4.609 1.00 0.00 C ATOM 119 CD2 PHE A 10 2.512 5.747 -5.441 1.00 0.00 C ATOM 120 CE1 PHE A 10 5.126 6.705 -5.729 1.00 0.00 C ATOM 121 CE2 PHE A 10 3.271 5.383 -6.559 1.00 0.00 C ATOM 122 CZ PHE A 10 4.578 5.863 -6.703 1.00 0.00 C ATOM 0 H PHE A 10 1.712 4.546 -2.874 1.00 0.00 H new ATOM 0 HA PHE A 10 3.770 6.295 -1.882 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.185 6.798 -3.437 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.362 8.032 -3.033 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.792 7.717 -3.859 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.504 5.375 -5.334 1.00 0.00 H new ATOM 0 HE1 PHE A 10 6.135 7.075 -5.840 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.849 4.732 -7.310 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.164 5.583 -7.566 1.00 0.00 H new ATOM 132 N LEU A 11 2.353 7.503 -0.044 1.00 0.00 N ATOM 133 CA LEU A 11 1.666 7.959 1.137 1.00 0.00 C ATOM 134 C LEU A 11 0.680 9.015 0.727 1.00 0.00 C ATOM 135 O LEU A 11 1.044 10.001 0.088 1.00 0.00 O ATOM 136 CB LEU A 11 2.638 8.530 2.199 1.00 0.00 C ATOM 137 CG LEU A 11 1.992 8.943 3.546 1.00 0.00 C ATOM 138 CD1 LEU A 11 1.313 7.763 4.270 1.00 0.00 C ATOM 139 CD2 LEU A 11 3.030 9.622 4.462 1.00 0.00 C ATOM 0 H LEU A 11 3.252 7.959 -0.200 1.00 0.00 H new ATOM 0 HA LEU A 11 1.161 7.109 1.596 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.407 7.784 2.399 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.140 9.400 1.776 1.00 0.00 H new ATOM 0 HG LEU A 11 1.205 9.659 3.310 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.879 8.112 5.207 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.527 7.351 3.637 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.053 6.990 4.479 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.556 9.904 5.402 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.848 8.929 4.661 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.421 10.513 3.971 1.00 0.00 H new ATOM 151 N GLY A 12 -0.608 8.792 1.075 1.00 0.00 N ATOM 152 CA GLY A 12 -1.696 9.677 0.738 1.00 0.00 C ATOM 153 C GLY A 12 -2.585 9.012 -0.267 1.00 0.00 C ATOM 154 O GLY A 12 -3.778 9.304 -0.326 1.00 0.00 O ATOM 0 H GLY A 12 -0.903 7.973 1.606 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.265 9.929 1.633 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.307 10.612 0.334 1.00 0.00 H new ATOM 158 N CYS A 13 -2.015 8.106 -1.102 1.00 0.00 N ATOM 159 CA CYS A 13 -2.718 7.465 -2.187 1.00 0.00 C ATOM 160 C CYS A 13 -3.460 6.274 -1.640 1.00 0.00 C ATOM 161 O CYS A 13 -4.689 6.256 -1.645 1.00 0.00 O ATOM 162 CB CYS A 13 -1.757 7.059 -3.337 1.00 0.00 C ATOM 163 SG CYS A 13 -2.577 6.741 -4.940 1.00 0.00 S ATOM 0 H CYS A 13 -1.042 7.813 -1.020 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.428 8.169 -2.621 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.019 7.850 -3.472 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.213 6.163 -3.038 1.00 0.00 H new ATOM 168 N GLY A 14 -2.730 5.250 -1.141 1.00 0.00 N ATOM 169 CA GLY A 14 -3.386 4.085 -0.606 1.00 0.00 C ATOM 170 C GLY A 14 -2.374 3.189 0.029 1.00 0.00 C ATOM 171 O GLY A 14 -1.254 3.600 0.327 1.00 0.00 O ATOM 0 H GLY A 14 -1.711 5.226 -1.107 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -4.135 4.382 0.128 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -3.910 3.553 -1.400 1.00 0.00 H new ATOM 175 N THR A 15 -2.774 1.916 0.267 1.00 0.00 N ATOM 176 CA THR A 15 -2.029 0.902 0.926 1.00 0.00 C ATOM 177 C THR A 15 -1.213 0.139 -0.091 1.00 0.00 C ATOM 178 O THR A 15 -1.197 0.487 -1.268 1.00 0.00 O ATOM 179 CB THR A 15 -3.007 -0.024 1.625 1.00 0.00 C ATOM 180 OG1 THR A 15 -4.016 -0.514 0.747 1.00 0.00 O ATOM 181 CG2 THR A 15 -3.669 0.719 2.805 1.00 0.00 C ATOM 0 H THR A 15 -3.692 1.584 -0.030 1.00 0.00 H new ATOM 0 HA THR A 15 -1.348 1.336 1.658 1.00 0.00 H new ATOM 0 HB THR A 15 -2.441 -0.883 1.984 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.708 -0.974 1.268 1.00 0.00 H new ATOM 0 HG21 THR A 15 -4.371 0.053 3.306 1.00 0.00 H new ATOM 0 HG22 THR A 15 -2.902 1.036 3.512 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.202 1.593 2.431 1.00 0.00 H new ATOM 189 N ALA A 16 -0.520 -0.937 0.345 1.00 0.00 N ATOM 190 CA ALA A 16 0.108 -1.867 -0.558 1.00 0.00 C ATOM 191 C ALA A 16 -0.068 -3.223 0.040 1.00 0.00 C ATOM 192 O ALA A 16 -0.132 -3.376 1.258 1.00 0.00 O ATOM 193 CB ALA A 16 1.606 -1.613 -0.810 1.00 0.00 C ATOM 0 H ALA A 16 -0.394 -1.165 1.331 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.365 -1.756 -1.534 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.991 -2.363 -1.502 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.739 -0.620 -1.240 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.149 -1.676 0.133 1.00 0.00 H new