USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 79 hydrogens (2 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+ -101:sc= 0.0885 (180deg=0) USER MOD Single : A 4 SER OG : rot -83:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.026 -0.108 0.015 1.00 0.00 N ATOM 2 CA GLY A 1 1.479 -0.086 0.016 1.00 0.00 C ATOM 3 C GLY A 1 2.007 1.281 -0.423 1.00 0.00 C ATOM 4 O GLY A 1 1.271 2.077 -1.003 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.324 0.005 0.988 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.333 0.670 -0.574 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.307 -1.015 -0.369 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.849 -0.319 1.014 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.858 -0.858 -0.653 1.00 0.00 H new ATOM 9 N CYS A 2 3.278 1.510 -0.131 1.00 0.00 N ATOM 10 CA CYS A 2 3.914 2.767 -0.489 1.00 0.00 C ATOM 11 C CYS A 2 4.306 2.704 -1.966 1.00 0.00 C ATOM 12 O CYS A 2 4.218 3.702 -2.679 1.00 0.00 O ATOM 13 CB CYS A 2 5.117 3.069 0.408 1.00 0.00 C ATOM 14 SG CYS A 2 5.719 4.794 0.329 1.00 0.00 S ATOM 0 H CYS A 2 3.886 0.846 0.350 1.00 0.00 H new ATOM 0 HA CYS A 2 3.214 3.588 -0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.850 2.839 1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.934 2.401 0.134 1.00 0.00 H new ATOM 19 N CYS A 3 4.729 1.519 -2.383 1.00 0.00 N ATOM 20 CA CYS A 3 5.135 1.313 -3.763 1.00 0.00 C ATOM 21 C CYS A 3 3.879 1.314 -4.637 1.00 0.00 C ATOM 22 O CYS A 3 3.969 1.192 -5.858 1.00 0.00 O ATOM 23 CB CYS A 3 5.944 0.024 -3.928 1.00 0.00 C ATOM 24 SG CYS A 3 6.808 -0.138 -5.533 1.00 0.00 S ATOM 0 H CYS A 3 4.799 0.692 -1.790 1.00 0.00 H new ATOM 0 HA CYS A 3 5.796 2.122 -4.076 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.681 -0.031 -3.127 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.275 -0.827 -3.804 1.00 0.00 H new ATOM 29 N SER A 4 2.737 1.452 -3.979 1.00 0.00 N ATOM 30 CA SER A 4 1.466 1.471 -4.682 1.00 0.00 C ATOM 31 C SER A 4 1.228 2.852 -5.295 1.00 0.00 C ATOM 32 O SER A 4 0.672 2.962 -6.387 1.00 0.00 O ATOM 33 CB SER A 4 0.314 1.101 -3.745 1.00 0.00 C ATOM 34 OG SER A 4 -0.209 2.239 -3.066 1.00 0.00 O ATOM 0 H SER A 4 2.666 1.552 -2.966 1.00 0.00 H new ATOM 0 HA SER A 4 1.504 0.728 -5.479 1.00 0.00 H new ATOM 0 HB2 SER A 4 -0.481 0.624 -4.319 1.00 0.00 H new ATOM 0 HB3 SER A 4 0.662 0.371 -3.014 1.00 0.00 H new ATOM 0 HG SER A 4 0.345 2.435 -2.282 1.00 0.00 H new ATOM 40 N ASP A 5 1.659 3.871 -4.567 1.00 0.00 N ATOM 41 CA ASP A 5 1.500 5.240 -5.026 1.00 0.00 C ATOM 42 C ASP A 5 2.709 5.632 -5.878 1.00 0.00 C ATOM 43 O ASP A 5 3.826 5.186 -5.619 1.00 0.00 O ATOM 44 CB ASP A 5 1.417 6.211 -3.847 1.00 0.00 C ATOM 45 CG ASP A 5 0.306 7.258 -3.947 1.00 0.00 C ATOM 46 OD1 ASP A 5 -0.763 7.002 -4.520 1.00 0.00 O ATOM 47 OD2 ASP A 5 0.578 8.395 -3.400 1.00 0.00 O ATOM 0 H ASP A 5 2.119 3.776 -3.661 1.00 0.00 H new ATOM 0 HA ASP A 5 0.578 5.296 -5.604 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.272 5.636 -2.932 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.373 6.726 -3.752 1.00 0.00 H new ATOM 52 N PRO A 6 2.439 6.484 -6.903 1.00 0.00 N ATOM 53 CA PRO A 6 3.492 6.941 -7.793 1.00 0.00 C ATOM 54 C PRO A 6 4.373 7.989 -7.109 1.00 0.00 C ATOM 55 O PRO A 6 5.521 8.190 -7.500 1.00 0.00 O ATOM 56 CB PRO A 6 2.766 7.481 -9.015 1.00 0.00 C ATOM 57 CG PRO A 6 1.334 7.734 -8.572 1.00 0.00 C ATOM 58 CD PRO A 6 1.129 7.033 -7.239 1.00 0.00 C ATOM 0 HA PRO A 6 4.181 6.144 -8.074 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.232 8.399 -9.372 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.800 6.766 -9.837 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.148 8.803 -8.474 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.632 7.355 -9.315 1.00 0.00 H new ATOM 0 HD2 PRO A 6 0.784 7.729 -6.475 1.00 0.00 H new ATOM 0 HD3 PRO A 6 0.378 6.247 -7.317 1.00 0.00 H new ATOM 66 N ARG A 7 3.801 8.629 -6.100 1.00 0.00 N ATOM 67 CA ARG A 7 4.519 9.651 -5.358 1.00 0.00 C ATOM 68 C ARG A 7 5.581 9.008 -4.463 1.00 0.00 C ATOM 69 O ARG A 7 6.467 9.695 -3.955 1.00 0.00 O ATOM 70 CB ARG A 7 3.565 10.477 -4.493 1.00 0.00 C ATOM 71 CG ARG A 7 4.095 11.898 -4.296 1.00 0.00 C ATOM 72 CD ARG A 7 3.733 12.788 -5.487 1.00 0.00 C ATOM 73 NE ARG A 7 2.270 13.001 -5.534 1.00 0.00 N ATOM 74 CZ ARG A 7 1.604 13.866 -4.740 1.00 0.00 C ATOM 75 NH1 ARG A 7 2.269 14.612 -3.831 1.00 0.00 N ATOM 76 NH2 ARG A 7 0.295 13.971 -4.863 1.00 0.00 N ATOM 0 H ARG A 7 2.848 8.459 -5.779 1.00 0.00 H new ATOM 0 HA ARG A 7 4.998 10.311 -6.081 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.582 10.514 -4.963 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.438 9.995 -3.524 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.680 12.321 -3.381 1.00 0.00 H new ATOM 0 HG3 ARG A 7 5.178 11.872 -4.172 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.246 13.746 -5.404 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.071 12.325 -6.414 1.00 0.00 H new ATOM 0 HE ARG A 7 1.730 12.460 -6.209 1.00 0.00 H new ATOM 0 HH11 ARG A 7 3.281 14.524 -3.741 1.00 0.00 H new ATOM 0 HH12 ARG A 7 1.759 15.263 -3.235 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -0.200 13.403 -5.551 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.222 14.620 -4.270 1.00 0.00 H new ATOM 90 N CYS A 8 5.457 7.700 -4.297 1.00 0.00 N ATOM 91 CA CYS A 8 6.395 6.958 -3.473 1.00 0.00 C ATOM 92 C CYS A 8 7.144 5.968 -4.368 1.00 0.00 C ATOM 93 O CYS A 8 8.354 5.796 -4.232 1.00 0.00 O ATOM 94 CB CYS A 8 5.692 6.256 -2.309 1.00 0.00 C ATOM 95 SG CYS A 8 6.683 4.955 -1.487 1.00 0.00 S ATOM 0 H CYS A 8 4.721 7.135 -4.719 1.00 0.00 H new ATOM 0 HA CYS A 8 7.108 7.647 -3.020 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.413 7.004 -1.567 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.767 5.811 -2.676 1.00 0.00 H new ATOM 100 N ALA A 9 6.392 5.344 -5.263 1.00 0.00 N ATOM 101 CA ALA A 9 6.970 4.376 -6.180 1.00 0.00 C ATOM 102 C ALA A 9 8.079 5.048 -6.991 1.00 0.00 C ATOM 103 O ALA A 9 8.960 4.373 -7.523 1.00 0.00 O ATOM 104 CB ALA A 9 5.868 3.795 -7.069 1.00 0.00 C ATOM 0 H ALA A 9 5.388 5.490 -5.373 1.00 0.00 H new ATOM 0 HA ALA A 9 7.418 3.547 -5.632 1.00 0.00 H new ATOM 0 HB1 ALA A 9 6.301 3.069 -7.757 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.120 3.304 -6.447 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.398 4.598 -7.637 1.00 0.00 H new ATOM 110 N TRP A 10 8.001 6.369 -7.059 1.00 0.00 N ATOM 111 CA TRP A 10 8.989 7.139 -7.797 1.00 0.00 C ATOM 112 C TRP A 10 10.377 6.680 -7.349 1.00 0.00 C ATOM 113 O TRP A 10 11.336 6.748 -8.118 1.00 0.00 O ATOM 114 CB TRP A 10 8.766 8.640 -7.607 1.00 0.00 C ATOM 115 CG TRP A 10 9.894 9.512 -8.161 1.00 0.00 C ATOM 116 CD1 TRP A 10 10.887 10.106 -7.484 1.00 0.00 C ATOM 117 CD2 TRP A 10 10.107 9.867 -9.544 1.00 0.00 C ATOM 118 NE1 TRP A 10 11.720 10.814 -8.327 1.00 0.00 N ATOM 119 CE2 TRP A 10 11.230 10.665 -9.618 1.00 0.00 C ATOM 120 CE3 TRP A 10 9.373 9.526 -10.694 1.00 0.00 C ATOM 121 CZ2 TRP A 10 11.721 11.187 -10.821 1.00 0.00 C ATOM 122 CZ3 TRP A 10 9.877 10.056 -11.888 1.00 0.00 C ATOM 123 CH2 TRP A 10 11.007 10.860 -11.979 1.00 0.00 C ATOM 0 H TRP A 10 7.270 6.925 -6.616 1.00 0.00 H new ATOM 0 HA TRP A 10 8.894 6.963 -8.869 1.00 0.00 H new ATOM 0 HB2 TRP A 10 7.831 8.922 -8.092 1.00 0.00 H new ATOM 0 HB3 TRP A 10 8.649 8.848 -6.543 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.019 10.039 -6.414 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.544 11.348 -8.052 1.00 0.00 H new ATOM 0 HE3 TRP A 10 8.490 8.905 -10.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 12.604 11.809 -10.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 9.351 9.824 -12.802 1.00 0.00 H new ATOM 0 HH2 TRP A 10 11.333 11.231 -12.940 1.00 0.00 H new ATOM 134 N ARG A 11 10.442 6.221 -6.107 1.00 0.00 N ATOM 135 CA ARG A 11 11.698 5.750 -5.548 1.00 0.00 C ATOM 136 C ARG A 11 11.517 4.362 -4.933 1.00 0.00 C ATOM 137 O ARG A 11 11.904 4.131 -3.788 1.00 0.00 O ATOM 138 CB ARG A 11 12.219 6.712 -4.477 1.00 0.00 C ATOM 139 CG ARG A 11 13.723 6.533 -4.264 1.00 0.00 C ATOM 140 CD ARG A 11 14.237 7.469 -3.169 1.00 0.00 C ATOM 141 NE ARG A 11 15.676 7.219 -2.924 1.00 0.00 N ATOM 142 CZ ARG A 11 16.151 6.208 -2.166 1.00 0.00 C ATOM 143 NH1 ARG A 11 15.306 5.316 -1.607 1.00 0.00 N ATOM 144 NH2 ARG A 11 17.453 6.106 -1.978 1.00 0.00 N ATOM 0 H ARG A 11 9.645 6.165 -5.473 1.00 0.00 H new ATOM 0 HA ARG A 11 12.424 5.700 -6.359 1.00 0.00 H new ATOM 0 HB2 ARG A 11 12.010 7.740 -4.774 1.00 0.00 H new ATOM 0 HB3 ARG A 11 11.692 6.537 -3.539 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.935 5.499 -3.992 1.00 0.00 H new ATOM 0 HG3 ARG A 11 14.252 6.733 -5.196 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.085 8.507 -3.465 1.00 0.00 H new ATOM 0 HD3 ARG A 11 13.671 7.313 -2.251 1.00 0.00 H new ATOM 0 HE ARG A 11 16.351 7.851 -3.355 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.301 5.403 -1.756 1.00 0.00 H new ATOM 0 HH12 ARG A 11 15.673 4.555 -1.036 1.00 0.00 H new ATOM 0 HH21 ARG A 11 18.084 6.785 -2.403 1.00 0.00 H new ATOM 0 HH22 ARG A 11 17.828 5.348 -1.408 1.00 0.00 H new ATOM 158 N CYS A 12 10.930 3.472 -5.720 1.00 0.00 N ATOM 159 CA CYS A 12 10.693 2.113 -5.267 1.00 0.00 C ATOM 160 C CYS A 12 11.495 1.163 -6.159 1.00 0.00 C ATOM 161 O CYS A 12 10.925 0.294 -6.817 1.00 0.00 O ATOM 162 CB CYS A 12 9.202 1.769 -5.263 1.00 0.00 C ATOM 163 SG CYS A 12 8.823 0.002 -4.977 1.00 0.00 S ATOM 0 H CYS A 12 10.612 3.666 -6.669 1.00 0.00 H new ATOM 0 HA CYS A 12 11.025 2.008 -4.234 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.709 2.361 -4.492 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.772 2.068 -6.219 1.00 0.00 H new HETATM 168 N NH2 A 13 12.771 1.355 -6.153 1.00 0.00 N TER 171 NH2 A 13