USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 73 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 4 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N CYS A 2 7.372 14.633 0.428 1.00 0.00 N ATOM 10 CA CYS A 2 7.152 13.910 -0.854 1.00 0.00 C ATOM 11 C CYS A 2 8.394 13.042 -1.245 1.00 0.00 C ATOM 12 O CYS A 2 8.472 11.889 -0.808 1.00 0.00 O ATOM 13 CB CYS A 2 6.696 15.019 -1.820 1.00 0.00 C ATOM 14 SG CYS A 2 6.511 14.422 -3.502 1.00 0.00 S ATOM 0 HA CYS A 2 6.385 13.136 -0.835 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.747 15.430 -1.476 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.421 15.833 -1.803 1.00 0.00 H new ATOM 19 N CYS A 3 9.391 13.572 -1.979 1.00 0.00 N ATOM 20 CA CYS A 3 10.763 13.007 -1.988 1.00 0.00 C ATOM 21 C CYS A 3 11.598 13.635 -0.821 1.00 0.00 C ATOM 22 O CYS A 3 11.738 12.988 0.221 1.00 0.00 O ATOM 23 CB CYS A 3 11.373 13.137 -3.400 1.00 0.00 C ATOM 24 SG CYS A 3 12.994 12.345 -3.355 1.00 0.00 S ATOM 0 H CYS A 3 9.276 14.391 -2.575 1.00 0.00 H new ATOM 0 HA CYS A 3 10.759 11.936 -1.786 1.00 0.00 H new ATOM 0 HB2 CYS A 3 10.732 12.660 -4.142 1.00 0.00 H new ATOM 0 HB3 CYS A 3 11.465 14.185 -3.685 1.00 0.00 H new ATOM 29 N SER A 4 12.108 14.882 -0.954 1.00 0.00 N ATOM 30 CA SER A 4 12.759 15.652 0.156 1.00 0.00 C ATOM 31 C SER A 4 13.921 14.894 0.899 1.00 0.00 C ATOM 32 O SER A 4 13.757 14.385 2.010 1.00 0.00 O ATOM 33 CB SER A 4 11.613 16.206 1.045 1.00 0.00 C ATOM 34 OG SER A 4 12.094 17.100 2.044 1.00 0.00 O ATOM 0 H SER A 4 12.084 15.394 -1.836 1.00 0.00 H new ATOM 0 HA SER A 4 13.329 16.491 -0.244 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.885 16.721 0.418 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.092 15.376 1.522 1.00 0.00 H new ATOM 0 HG SER A 4 11.342 17.427 2.580 1.00 0.00 H new ATOM 40 N ASP A 5 15.053 14.682 0.207 1.00 0.00 N ATOM 41 CA ASP A 5 15.893 13.456 0.392 1.00 0.00 C ATOM 42 C ASP A 5 17.377 13.665 -0.111 1.00 0.00 C ATOM 43 O ASP A 5 17.589 14.517 -0.980 1.00 0.00 O ATOM 44 CB ASP A 5 15.179 12.331 -0.430 1.00 0.00 C ATOM 45 CG ASP A 5 15.514 10.899 -0.048 1.00 0.00 C ATOM 46 OD1 ASP A 5 16.396 10.244 -0.589 1.00 0.00 O ATOM 47 OD2 ASP A 5 14.740 10.431 0.970 1.00 0.00 O ATOM 0 H ASP A 5 15.418 15.334 -0.487 1.00 0.00 H new ATOM 0 HA ASP A 5 15.978 13.202 1.449 1.00 0.00 H new ATOM 0 HB2 ASP A 5 14.102 12.468 -0.332 1.00 0.00 H new ATOM 0 HB3 ASP A 5 15.424 12.470 -1.483 1.00 0.00 H new ATOM 53 N PRO A 6 18.420 12.877 0.285 1.00 0.00 N ATOM 54 CA PRO A 6 19.755 12.879 -0.400 1.00 0.00 C ATOM 55 C PRO A 6 19.844 12.786 -1.966 1.00 0.00 C ATOM 56 O PRO A 6 20.632 13.505 -2.579 1.00 0.00 O ATOM 57 CB PRO A 6 20.490 11.747 0.337 1.00 0.00 C ATOM 58 CG PRO A 6 19.885 11.767 1.741 1.00 0.00 C ATOM 59 CD PRO A 6 18.405 12.060 1.516 1.00 0.00 C ATOM 0 HA PRO A 6 20.198 13.872 -0.324 1.00 0.00 H new ATOM 0 HB2 PRO A 6 20.334 10.785 -0.151 1.00 0.00 H new ATOM 0 HB3 PRO A 6 21.566 11.920 0.363 1.00 0.00 H new ATOM 0 HG2 PRO A 6 20.028 10.813 2.248 1.00 0.00 H new ATOM 0 HG3 PRO A 6 20.351 12.531 2.363 1.00 0.00 H new ATOM 0 HD2 PRO A 6 17.826 11.145 1.388 1.00 0.00 H new ATOM 0 HD3 PRO A 6 17.967 12.600 2.355 1.00 0.00 H new ATOM 67 N ARG A 7 19.016 11.961 -2.625 1.00 0.00 N ATOM 68 CA ARG A 7 18.774 12.046 -4.107 1.00 0.00 C ATOM 69 C ARG A 7 17.901 13.237 -4.671 1.00 0.00 C ATOM 70 O ARG A 7 17.836 13.419 -5.890 1.00 0.00 O ATOM 71 CB ARG A 7 18.238 10.665 -4.585 1.00 0.00 C ATOM 72 CG ARG A 7 16.897 10.174 -3.980 1.00 0.00 C ATOM 73 CD ARG A 7 16.407 8.859 -4.604 1.00 0.00 C ATOM 74 NE ARG A 7 15.364 8.219 -3.753 1.00 0.00 N ATOM 75 CZ ARG A 7 15.599 7.372 -2.748 1.00 0.00 C ATOM 76 NH1 ARG A 7 16.782 7.009 -2.353 1.00 0.00 N ATOM 77 NH2 ARG A 7 14.589 6.872 -2.135 1.00 0.00 N ATOM 0 H ARG A 7 18.491 11.216 -2.167 1.00 0.00 H new ATOM 0 HA ARG A 7 19.746 12.297 -4.532 1.00 0.00 H new ATOM 0 HB2 ARG A 7 18.125 10.704 -5.668 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.999 9.915 -4.370 1.00 0.00 H new ATOM 0 HG2 ARG A 7 17.017 10.038 -2.905 1.00 0.00 H new ATOM 0 HG3 ARG A 7 16.137 10.943 -4.121 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.002 9.053 -5.597 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.248 8.177 -4.730 1.00 0.00 H new ATOM 0 HE ARG A 7 14.391 8.447 -3.955 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.611 7.377 -2.820 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.882 6.356 -1.576 1.00 0.00 H new ATOM 0 HH21 ARG A 7 13.643 7.125 -2.420 1.00 0.00 H new ATOM 0 HH22 ARG A 7 14.732 6.221 -1.363 1.00 0.00 H new ATOM 90 N CYS A 8 17.226 14.027 -3.821 1.00 0.00 N ATOM 91 CA CYS A 8 16.320 15.128 -4.234 1.00 0.00 C ATOM 92 C CYS A 8 16.790 16.514 -3.674 1.00 0.00 C ATOM 93 O CYS A 8 16.563 16.833 -2.503 1.00 0.00 O ATOM 94 CB CYS A 8 14.931 14.724 -3.697 1.00 0.00 C ATOM 95 SG CYS A 8 14.298 13.272 -4.544 1.00 0.00 S ATOM 0 H CYS A 8 17.291 13.923 -2.808 1.00 0.00 H new ATOM 0 HA CYS A 8 16.309 15.259 -5.316 1.00 0.00 H new ATOM 0 HB2 CYS A 8 14.997 14.523 -2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 8 14.235 15.553 -3.824 1.00 0.00 H new ATOM 100 N ALA A 9 17.422 17.350 -4.513 1.00 0.00 N ATOM 101 CA ALA A 9 17.711 18.775 -4.180 1.00 0.00 C ATOM 102 C ALA A 9 16.486 19.717 -4.417 1.00 0.00 C ATOM 103 O ALA A 9 15.944 20.268 -3.454 1.00 0.00 O ATOM 104 CB ALA A 9 18.975 19.190 -4.959 1.00 0.00 C ATOM 0 H ALA A 9 17.750 17.071 -5.438 1.00 0.00 H new ATOM 0 HA ALA A 9 17.902 18.876 -3.112 1.00 0.00 H new ATOM 0 HB1 ALA A 9 19.214 20.230 -4.737 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.810 18.555 -4.663 1.00 0.00 H new ATOM 0 HB3 ALA A 9 18.796 19.079 -6.028 1.00 0.00 H new ATOM 110 N TRP A 10 16.017 19.854 -5.669 1.00 0.00 N ATOM 111 CA TRP A 10 14.677 20.427 -5.968 1.00 0.00 C ATOM 112 C TRP A 10 13.819 19.486 -6.885 1.00 0.00 C ATOM 113 O TRP A 10 13.395 19.857 -7.987 1.00 0.00 O ATOM 114 CB TRP A 10 14.912 21.862 -6.520 1.00 0.00 C ATOM 115 CG TRP A 10 13.668 22.737 -6.401 1.00 0.00 C ATOM 116 CD1 TRP A 10 12.682 22.945 -7.387 1.00 0.00 C ATOM 117 CD2 TRP A 10 13.200 23.351 -5.259 1.00 0.00 C ATOM 118 NE1 TRP A 10 11.589 23.667 -6.873 1.00 0.00 N ATOM 119 CE2 TRP A 10 11.925 23.892 -5.551 1.00 0.00 C ATOM 120 CE3 TRP A 10 13.747 23.450 -3.952 1.00 0.00 C ATOM 121 CZ2 TRP A 10 11.186 24.536 -4.544 1.00 0.00 C ATOM 122 CZ3 TRP A 10 13.001 24.113 -2.976 1.00 0.00 C ATOM 123 CH2 TRP A 10 11.737 24.643 -3.266 1.00 0.00 C ATOM 0 H TRP A 10 16.542 19.577 -6.498 1.00 0.00 H new ATOM 0 HA TRP A 10 14.063 20.503 -5.071 1.00 0.00 H new ATOM 0 HB2 TRP A 10 15.735 22.328 -5.978 1.00 0.00 H new ATOM 0 HB3 TRP A 10 15.213 21.802 -7.566 1.00 0.00 H new ATOM 0 HD1 TRP A 10 12.756 22.595 -8.406 1.00 0.00 H new ATOM 0 HE1 TRP A 10 10.743 23.958 -7.363 1.00 0.00 H new ATOM 0 HE3 TRP A 10 14.712 23.025 -3.720 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 10.208 24.942 -4.756 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 13.405 24.219 -1.980 1.00 0.00 H new ATOM 0 HH2 TRP A 10 11.180 25.143 -2.488 1.00 0.00 H new ATOM 134 N ARG A 11 13.528 18.266 -6.404 1.00 0.00 N ATOM 135 CA ARG A 11 12.576 17.339 -7.070 1.00 0.00 C ATOM 136 C ARG A 11 11.132 17.501 -6.498 1.00 0.00 C ATOM 137 O ARG A 11 10.254 17.974 -7.223 1.00 0.00 O ATOM 138 CB ARG A 11 13.185 15.910 -7.025 1.00 0.00 C ATOM 139 CG ARG A 11 12.273 14.805 -7.609 1.00 0.00 C ATOM 140 CD ARG A 11 12.999 13.467 -7.774 1.00 0.00 C ATOM 141 NE ARG A 11 12.043 12.486 -8.337 1.00 0.00 N ATOM 142 CZ ARG A 11 12.264 11.181 -8.453 1.00 0.00 C ATOM 143 NH1 ARG A 11 13.361 10.580 -8.103 1.00 0.00 N ATOM 144 NH2 ARG A 11 11.320 10.471 -8.950 1.00 0.00 N ATOM 0 H ARG A 11 13.938 17.889 -5.550 1.00 0.00 H new ATOM 0 HA ARG A 11 12.441 17.579 -8.125 1.00 0.00 H new ATOM 0 HB2 ARG A 11 14.127 15.913 -7.573 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.419 15.661 -5.990 1.00 0.00 H new ATOM 0 HG2 ARG A 11 11.411 14.668 -6.956 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.891 15.129 -8.577 1.00 0.00 H new ATOM 0 HD2 ARG A 11 13.859 13.581 -8.434 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.378 13.119 -6.813 1.00 0.00 H new ATOM 0 HE ARG A 11 11.143 12.840 -8.662 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.132 11.117 -7.706 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.451 9.571 -8.225 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.446 10.913 -9.236 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.442 9.464 -9.059 1.00 0.00 H new ATOM 157 N CYS A 12 10.873 17.079 -5.247 1.00 0.00 N ATOM 158 CA CYS A 12 9.514 17.122 -4.651 1.00 0.00 C ATOM 159 C CYS A 12 9.635 17.321 -3.117 1.00 0.00 C ATOM 160 O CYS A 12 9.989 16.443 -2.331 1.00 0.00 O ATOM 161 CB CYS A 12 8.782 15.829 -5.083 1.00 0.00 C ATOM 162 SG CYS A 12 7.025 15.927 -4.710 1.00 0.00 S ATOM 163 OXT CYS A 12 9.365 18.598 -2.725 1.00 0.00 O ATOM 0 H CYS A 12 11.586 16.702 -4.623 1.00 0.00 H new ATOM 0 HA CYS A 12 8.919 17.964 -5.003 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.922 15.668 -6.152 1.00 0.00 H new ATOM 0 HB3 CYS A 12 9.219 14.971 -4.571 1.00 0.00 H new