USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.572 15.618 3.816 1.00 0.00 N ATOM 2 CA GLY A 1 7.218 15.756 2.482 1.00 0.00 C ATOM 3 C GLY A 1 6.872 14.669 1.442 1.00 0.00 C ATOM 4 O GLY A 1 6.267 13.634 1.732 1.00 0.00 O ATOM 0 H1 GLY A 1 6.875 16.400 4.431 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.538 15.645 3.706 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.850 14.712 4.245 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.944 16.726 2.068 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.299 15.763 2.624 1.00 0.00 H new ATOM 9 N CYS A 2 7.293 14.920 0.202 1.00 0.00 N ATOM 10 CA CYS A 2 7.134 13.959 -0.923 1.00 0.00 C ATOM 11 C CYS A 2 8.356 12.987 -1.039 1.00 0.00 C ATOM 12 O CYS A 2 8.253 11.818 -0.656 1.00 0.00 O ATOM 13 CB CYS A 2 6.825 14.823 -2.166 1.00 0.00 C ATOM 14 SG CYS A 2 6.947 13.858 -3.684 1.00 0.00 S ATOM 0 H CYS A 2 7.755 15.790 -0.065 1.00 0.00 H new ATOM 0 HA CYS A 2 6.311 13.259 -0.776 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.823 15.243 -2.079 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.519 15.662 -2.210 1.00 0.00 H new ATOM 19 N CYS A 3 9.505 13.478 -1.528 1.00 0.00 N ATOM 20 CA CYS A 3 10.804 12.767 -1.474 1.00 0.00 C ATOM 21 C CYS A 3 11.709 13.363 -0.342 1.00 0.00 C ATOM 22 O CYS A 3 11.969 12.668 0.642 1.00 0.00 O ATOM 23 CB CYS A 3 11.354 12.827 -2.915 1.00 0.00 C ATOM 24 SG CYS A 3 13.029 12.199 -3.028 1.00 0.00 S ATOM 0 H CYS A 3 9.565 14.391 -1.979 1.00 0.00 H new ATOM 0 HA CYS A 3 10.737 11.718 -1.185 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.706 12.249 -3.574 1.00 0.00 H new ATOM 0 HB3 CYS A 3 11.330 13.858 -3.269 1.00 0.00 H new ATOM 29 N SER A 4 12.179 14.627 -0.448 1.00 0.00 N ATOM 30 CA SER A 4 12.984 15.325 0.611 1.00 0.00 C ATOM 31 C SER A 4 14.231 14.534 1.155 1.00 0.00 C ATOM 32 O SER A 4 14.235 13.986 2.262 1.00 0.00 O ATOM 33 CB SER A 4 12.029 15.850 1.711 1.00 0.00 C ATOM 34 OG SER A 4 12.677 16.867 2.472 1.00 0.00 O ATOM 0 H SER A 4 12.015 15.205 -1.272 1.00 0.00 H new ATOM 0 HA SER A 4 13.472 16.176 0.135 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.121 16.246 1.257 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.728 15.031 2.364 1.00 0.00 H new ATOM 0 HG SER A 4 12.067 17.196 3.165 1.00 0.00 H new ATOM 40 N ASP A 5 15.250 14.371 0.302 1.00 0.00 N ATOM 41 CA ASP A 5 16.191 13.212 0.356 1.00 0.00 C ATOM 42 C ASP A 5 17.604 13.603 -0.236 1.00 0.00 C ATOM 43 O ASP A 5 17.678 14.532 -1.049 1.00 0.00 O ATOM 44 CB ASP A 5 15.486 12.081 -0.467 1.00 0.00 C ATOM 45 CG ASP A 5 16.094 10.680 -0.378 1.00 0.00 C ATOM 46 OD1 ASP A 5 17.106 10.350 -0.994 1.00 0.00 O ATOM 47 OD2 ASP A 5 15.406 9.841 0.447 1.00 0.00 O ATOM 0 H ASP A 5 15.457 15.030 -0.449 1.00 0.00 H new ATOM 0 HA ASP A 5 16.394 12.884 1.375 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.447 12.022 -0.142 1.00 0.00 H new ATOM 0 HB3 ASP A 5 15.475 12.380 -1.515 1.00 0.00 H new ATOM 53 N PRO A 6 18.738 12.890 0.021 1.00 0.00 N ATOM 54 CA PRO A 6 19.952 12.938 -0.860 1.00 0.00 C ATOM 55 C PRO A 6 19.780 12.897 -2.424 1.00 0.00 C ATOM 56 O PRO A 6 20.395 13.697 -3.134 1.00 0.00 O ATOM 57 CB PRO A 6 20.783 11.772 -0.295 1.00 0.00 C ATOM 58 CG PRO A 6 20.382 11.689 1.178 1.00 0.00 C ATOM 59 CD PRO A 6 18.893 12.006 1.194 1.00 0.00 C ATOM 0 HA PRO A 6 20.410 13.926 -0.812 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.566 10.841 -0.818 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.852 11.957 -0.405 1.00 0.00 H new ATOM 0 HG2 PRO A 6 20.580 10.698 1.587 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.945 12.401 1.782 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.286 11.105 1.105 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.594 12.502 2.117 1.00 0.00 H new ATOM 67 N ARG A 7 18.881 12.051 -2.957 1.00 0.00 N ATOM 68 CA ARG A 7 18.395 12.163 -4.370 1.00 0.00 C ATOM 69 C ARG A 7 17.561 13.444 -4.777 1.00 0.00 C ATOM 70 O ARG A 7 17.488 13.766 -5.965 1.00 0.00 O ATOM 71 CB ARG A 7 17.670 10.837 -4.731 1.00 0.00 C ATOM 72 CG ARG A 7 16.211 10.679 -4.250 1.00 0.00 C ATOM 73 CD ARG A 7 15.608 9.297 -4.515 1.00 0.00 C ATOM 74 NE ARG A 7 14.250 9.264 -3.911 1.00 0.00 N ATOM 75 CZ ARG A 7 13.893 8.610 -2.811 1.00 0.00 C ATOM 76 NH1 ARG A 7 14.700 7.897 -2.090 1.00 0.00 N ATOM 77 NH2 ARG A 7 12.663 8.689 -2.443 1.00 0.00 N ATOM 0 H ARG A 7 18.467 11.275 -2.440 1.00 0.00 H new ATOM 0 HA ARG A 7 19.288 12.321 -4.975 1.00 0.00 H new ATOM 0 HB2 ARG A 7 17.682 10.729 -5.816 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.252 10.011 -4.322 1.00 0.00 H new ATOM 0 HG2 ARG A 7 16.169 10.882 -3.180 1.00 0.00 H new ATOM 0 HG3 ARG A 7 15.595 11.432 -4.741 1.00 0.00 H new ATOM 0 HD2 ARG A 7 15.553 9.104 -5.586 1.00 0.00 H new ATOM 0 HD3 ARG A 7 16.236 8.518 -4.083 1.00 0.00 H new ATOM 0 HE ARG A 7 13.521 9.795 -4.388 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.681 7.811 -2.356 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.354 7.422 -1.256 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.001 9.239 -2.990 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.349 8.201 -1.604 1.00 0.00 H new ATOM 90 N CYS A 8 16.898 14.123 -3.823 1.00 0.00 N ATOM 91 CA CYS A 8 15.976 15.256 -4.084 1.00 0.00 C ATOM 92 C CYS A 8 16.436 16.584 -3.390 1.00 0.00 C ATOM 93 O CYS A 8 16.091 16.843 -2.232 1.00 0.00 O ATOM 94 CB CYS A 8 14.590 14.799 -3.567 1.00 0.00 C ATOM 95 SG CYS A 8 13.987 13.314 -4.385 1.00 0.00 S ATOM 0 H CYS A 8 16.986 13.900 -2.831 1.00 0.00 H new ATOM 0 HA CYS A 8 15.954 15.492 -5.148 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.651 14.616 -2.494 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.871 15.605 -3.713 1.00 0.00 H new ATOM 100 N ALA A 9 17.175 17.451 -4.101 1.00 0.00 N ATOM 101 CA ALA A 9 17.401 18.863 -3.673 1.00 0.00 C ATOM 102 C ALA A 9 16.291 19.855 -4.166 1.00 0.00 C ATOM 103 O ALA A 9 15.657 20.540 -3.356 1.00 0.00 O ATOM 104 CB ALA A 9 18.815 19.260 -4.139 1.00 0.00 C ATOM 0 H ALA A 9 17.632 17.208 -4.980 1.00 0.00 H new ATOM 0 HA ALA A 9 17.331 18.930 -2.587 1.00 0.00 H new ATOM 0 HB1 ALA A 9 19.020 20.289 -3.844 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.549 18.598 -3.679 1.00 0.00 H new ATOM 0 HB3 ALA A 9 18.878 19.174 -5.224 1.00 0.00 H new ATOM 110 N TRP A 10 16.045 19.921 -5.487 1.00 0.00 N ATOM 111 CA TRP A 10 14.887 20.651 -6.071 1.00 0.00 C ATOM 112 C TRP A 10 14.090 19.717 -7.044 1.00 0.00 C ATOM 113 O TRP A 10 14.157 19.846 -8.270 1.00 0.00 O ATOM 114 CB TRP A 10 15.457 21.952 -6.701 1.00 0.00 C ATOM 115 CG TRP A 10 14.403 23.006 -7.013 1.00 0.00 C ATOM 116 CD1 TRP A 10 13.929 23.377 -8.287 1.00 0.00 C ATOM 117 CD2 TRP A 10 13.763 23.833 -6.117 1.00 0.00 C ATOM 118 NE1 TRP A 10 13.015 24.447 -8.205 1.00 0.00 N ATOM 119 CE2 TRP A 10 12.915 24.695 -6.849 1.00 0.00 C ATOM 120 CE3 TRP A 10 13.820 23.903 -4.700 1.00 0.00 C ATOM 121 CZ2 TRP A 10 12.106 25.627 -6.172 1.00 0.00 C ATOM 122 CZ3 TRP A 10 12.995 24.824 -4.051 1.00 0.00 C ATOM 123 CH2 TRP A 10 12.147 25.671 -4.777 1.00 0.00 C ATOM 0 H TRP A 10 16.638 19.473 -6.185 1.00 0.00 H new ATOM 0 HA TRP A 10 14.143 20.943 -5.330 1.00 0.00 H new ATOM 0 HB2 TRP A 10 16.193 22.380 -6.020 1.00 0.00 H new ATOM 0 HB3 TRP A 10 15.984 21.697 -7.621 1.00 0.00 H new ATOM 0 HD1 TRP A 10 14.228 22.902 -9.210 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.538 24.927 -8.969 1.00 0.00 H new ATOM 0 HE3 TRP A 10 14.483 23.261 -4.139 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 11.463 26.298 -6.723 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 13.011 24.884 -2.973 1.00 0.00 H new ATOM 0 HH2 TRP A 10 11.515 26.369 -4.249 1.00 0.00 H new ATOM 134 N ARG A 11 13.348 18.748 -6.482 1.00 0.00 N ATOM 135 CA ARG A 11 12.828 17.575 -7.244 1.00 0.00 C ATOM 136 C ARG A 11 11.371 17.227 -6.786 1.00 0.00 C ATOM 137 O ARG A 11 10.424 17.505 -7.531 1.00 0.00 O ATOM 138 CB ARG A 11 13.892 16.445 -7.106 1.00 0.00 C ATOM 139 CG ARG A 11 13.699 15.226 -8.030 1.00 0.00 C ATOM 140 CD ARG A 11 14.832 14.198 -7.880 1.00 0.00 C ATOM 141 NE ARG A 11 14.687 13.124 -8.898 1.00 0.00 N ATOM 142 CZ ARG A 11 15.447 12.035 -8.975 1.00 0.00 C ATOM 143 NH1 ARG A 11 16.440 11.775 -8.184 1.00 0.00 N ATOM 144 NH2 ARG A 11 15.201 11.189 -9.911 1.00 0.00 N ATOM 0 H ARG A 11 13.088 18.745 -5.496 1.00 0.00 H new ATOM 0 HA ARG A 11 12.707 17.768 -8.310 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.876 16.872 -7.300 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.894 16.098 -6.073 1.00 0.00 H new ATOM 0 HG2 ARG A 11 12.745 14.749 -7.804 1.00 0.00 H new ATOM 0 HG3 ARG A 11 13.650 15.562 -9.066 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.798 14.690 -7.995 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.811 13.766 -6.879 1.00 0.00 H new ATOM 0 HE ARG A 11 13.947 13.231 -9.592 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.684 12.428 -7.440 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.978 10.917 -8.306 1.00 0.00 H new ATOM 0 HH21 ARG A 11 14.441 11.363 -10.568 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.766 10.344 -9.996 1.00 0.00 H new ATOM 157 N CYS A 12 11.168 16.674 -5.571 1.00 0.00 N ATOM 158 CA CYS A 12 9.815 16.494 -4.983 1.00 0.00 C ATOM 159 C CYS A 12 9.854 16.701 -3.444 1.00 0.00 C ATOM 160 O CYS A 12 10.652 16.155 -2.682 1.00 0.00 O ATOM 161 CB CYS A 12 9.255 15.117 -5.399 1.00 0.00 C ATOM 162 SG CYS A 12 7.463 15.072 -5.190 1.00 0.00 S ATOM 163 OXT CYS A 12 8.885 17.554 -3.005 1.00 0.00 O ATOM 0 H CYS A 12 11.925 16.342 -4.973 1.00 0.00 H new ATOM 0 HA CYS A 12 9.134 17.252 -5.370 1.00 0.00 H new ATOM 0 HB2 CYS A 12 9.511 14.913 -6.439 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.717 14.334 -4.798 1.00 0.00 H new TER 169 CYS A 12