USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 96 hydrogens (5 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 3 HIS : no HD1:sc= -1.49 X(o=-1.5,f=-1.9!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 6.601 21.027 -3.478 1.00 0.00 C HETATM 2 O ACE A 1 6.958 20.306 -2.566 1.00 0.00 O HETATM 3 CH3 ACE A 1 5.437 22.020 -3.310 1.00 0.00 C HETATM 0 H1 ACE A 1 5.796 23.034 -3.486 1.00 0.00 H new HETATM 0 H2 ACE A 1 4.651 21.783 -4.027 1.00 0.00 H new HETATM 0 H3 ACE A 1 5.039 21.947 -2.298 1.00 0.00 H new ATOM 7 N CYS A 2 7.182 20.994 -4.650 1.00 0.00 N ATOM 8 CA CYS A 2 8.328 20.067 -4.939 1.00 0.00 C ATOM 9 C CYS A 2 8.210 18.742 -4.161 1.00 0.00 C ATOM 10 O CYS A 2 9.054 18.421 -3.351 1.00 0.00 O ATOM 11 CB CYS A 2 9.604 20.834 -4.549 1.00 0.00 C ATOM 12 SG CYS A 2 9.641 21.159 -2.768 1.00 0.00 S ATOM 0 H CYS A 2 6.907 21.581 -5.437 1.00 0.00 H new ATOM 0 HA CYS A 2 8.340 19.784 -5.992 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.483 20.256 -4.836 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.649 21.776 -5.096 1.00 0.00 H new ATOM 17 N HIS A 3 7.183 17.971 -4.413 1.00 0.00 N ATOM 18 CA HIS A 3 7.021 16.679 -3.672 1.00 0.00 C ATOM 19 C HIS A 3 8.103 15.690 -4.116 1.00 0.00 C ATOM 20 O HIS A 3 8.359 15.516 -5.294 1.00 0.00 O ATOM 21 CB HIS A 3 5.639 16.163 -4.082 1.00 0.00 C ATOM 22 CG HIS A 3 5.562 16.037 -5.589 1.00 0.00 C ATOM 23 ND1 HIS A 3 5.017 17.031 -6.390 1.00 0.00 N ATOM 24 CD2 HIS A 3 5.939 15.032 -6.450 1.00 0.00 C ATOM 25 CE1 HIS A 3 5.083 16.608 -7.666 1.00 0.00 C ATOM 26 NE2 HIS A 3 5.636 15.396 -7.759 1.00 0.00 N ATOM 0 H HIS A 3 6.453 18.176 -5.095 1.00 0.00 H new ATOM 0 HA HIS A 3 7.111 16.802 -2.593 1.00 0.00 H new ATOM 0 HB2 HIS A 3 5.450 15.195 -3.617 1.00 0.00 H new ATOM 0 HB3 HIS A 3 4.866 16.844 -3.725 1.00 0.00 H new ATOM 0 HD2 HIS A 3 6.400 14.101 -6.155 1.00 0.00 H new ATOM 0 HE1 HIS A 3 4.731 17.180 -8.512 1.00 0.00 H new ATOM 0 HE2 HIS A 3 5.801 14.854 -8.607 1.00 0.00 H new ATOM 34 N TRP A 4 8.757 15.063 -3.169 1.00 0.00 N ATOM 35 CA TRP A 4 9.852 14.108 -3.507 1.00 0.00 C ATOM 36 C TRP A 4 9.346 12.688 -3.709 1.00 0.00 C ATOM 37 O TRP A 4 9.945 11.738 -3.243 1.00 0.00 O ATOM 38 CB TRP A 4 10.841 14.198 -2.326 1.00 0.00 C ATOM 39 CG TRP A 4 10.418 13.343 -1.157 1.00 0.00 C ATOM 40 CD1 TRP A 4 11.273 12.862 -0.241 1.00 0.00 C ATOM 41 CD2 TRP A 4 9.092 12.867 -0.758 1.00 0.00 C ATOM 42 NE1 TRP A 4 10.576 12.147 0.710 1.00 0.00 N ATOM 43 CE2 TRP A 4 9.229 12.112 0.436 1.00 0.00 C ATOM 44 CE3 TRP A 4 7.804 13.014 -1.299 1.00 0.00 C ATOM 45 CZ2 TRP A 4 8.135 11.528 1.077 1.00 0.00 C ATOM 46 CZ3 TRP A 4 6.690 12.418 -0.653 1.00 0.00 C ATOM 47 CH2 TRP A 4 6.862 11.680 0.534 1.00 0.00 C ATOM 0 H TRP A 4 8.576 15.174 -2.171 1.00 0.00 H new ATOM 0 HA TRP A 4 10.322 14.368 -4.456 1.00 0.00 H new ATOM 0 HB2 TRP A 4 11.831 13.888 -2.660 1.00 0.00 H new ATOM 0 HB3 TRP A 4 10.924 15.236 -2.003 1.00 0.00 H new ATOM 0 HD1 TRP A 4 12.343 13.012 -0.248 1.00 0.00 H new ATOM 0 HE1 TRP A 4 11.007 11.699 1.518 1.00 0.00 H new ATOM 0 HE3 TRP A 4 7.662 13.581 -2.207 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 8.275 10.963 1.987 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 5.702 12.531 -1.075 1.00 0.00 H new ATOM 0 HH2 TRP A 4 6.008 11.233 1.022 1.00 0.00 H new ATOM 58 N LEU A 5 8.256 12.535 -4.401 1.00 0.00 N ATOM 59 CA LEU A 5 7.726 11.171 -4.630 1.00 0.00 C ATOM 60 C LEU A 5 8.429 10.517 -5.827 1.00 0.00 C ATOM 61 O LEU A 5 8.813 11.174 -6.777 1.00 0.00 O ATOM 62 CB LEU A 5 6.239 11.375 -4.916 1.00 0.00 C ATOM 63 CG LEU A 5 5.505 11.730 -3.622 1.00 0.00 C ATOM 64 CD1 LEU A 5 4.150 12.358 -3.957 1.00 0.00 C ATOM 65 CD2 LEU A 5 5.287 10.460 -2.801 1.00 0.00 C ATOM 0 H LEU A 5 7.713 13.292 -4.815 1.00 0.00 H new ATOM 0 HA LEU A 5 7.891 10.512 -3.778 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.106 12.170 -5.650 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.815 10.469 -5.348 1.00 0.00 H new ATOM 0 HG LEU A 5 6.101 12.440 -3.048 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.628 12.611 -3.034 1.00 0.00 H new ATOM 0 HD12 LEU A 5 4.304 13.262 -4.546 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.552 11.649 -4.530 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.764 10.709 -1.878 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.690 9.753 -3.377 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.251 10.011 -2.562 1.00 0.00 H new ATOM 77 N ARG A 6 8.595 9.220 -5.782 1.00 0.00 N ATOM 78 CA ARG A 6 9.266 8.495 -6.907 1.00 0.00 C ATOM 79 C ARG A 6 10.635 9.115 -7.216 1.00 0.00 C ATOM 80 O ARG A 6 11.158 8.976 -8.305 1.00 0.00 O ATOM 81 CB ARG A 6 8.321 8.639 -8.105 1.00 0.00 C ATOM 82 CG ARG A 6 8.128 7.272 -8.774 1.00 0.00 C ATOM 83 CD ARG A 6 9.381 6.910 -9.576 1.00 0.00 C ATOM 84 NE ARG A 6 9.189 5.487 -9.971 1.00 0.00 N ATOM 85 CZ ARG A 6 9.030 5.172 -11.228 1.00 0.00 C ATOM 86 NH1 ARG A 6 7.883 5.382 -11.813 1.00 0.00 N ATOM 87 NH2 ARG A 6 10.019 4.649 -11.900 1.00 0.00 N ATOM 0 H ARG A 6 8.293 8.627 -5.009 1.00 0.00 H new ATOM 0 HA ARG A 6 9.450 7.449 -6.660 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.359 9.034 -7.777 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.731 9.351 -8.821 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.935 6.510 -8.019 1.00 0.00 H new ATOM 0 HG3 ARG A 6 7.258 7.297 -9.431 1.00 0.00 H new ATOM 0 HD2 ARG A 6 9.488 7.551 -10.451 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.283 7.035 -8.977 1.00 0.00 H new ATOM 0 HE ARG A 6 9.182 4.757 -9.258 1.00 0.00 H new ATOM 0 HH11 ARG A 6 7.110 5.792 -11.288 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.759 5.136 -12.795 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.916 4.486 -11.443 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.895 4.403 -12.882 1.00 0.00 H new ATOM 101 N GLY A 7 11.224 9.787 -6.264 1.00 0.00 N ATOM 102 CA GLY A 7 12.560 10.408 -6.499 1.00 0.00 C ATOM 103 C GLY A 7 12.484 11.385 -7.678 1.00 0.00 C ATOM 104 O GLY A 7 13.373 11.440 -8.505 1.00 0.00 O ATOM 0 H GLY A 7 10.837 9.933 -5.332 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.889 10.933 -5.602 1.00 0.00 H new ATOM 0 HA3 GLY A 7 13.299 9.634 -6.705 1.00 0.00 H new ATOM 108 N ASP A 8 11.438 12.159 -7.756 1.00 0.00 N ATOM 109 CA ASP A 8 11.309 13.130 -8.886 1.00 0.00 C ATOM 110 C ASP A 8 12.130 14.391 -8.602 1.00 0.00 C ATOM 111 O ASP A 8 12.995 14.399 -7.748 1.00 0.00 O ATOM 112 CB ASP A 8 9.814 13.453 -8.966 1.00 0.00 C ATOM 113 CG ASP A 8 9.343 14.098 -7.659 1.00 0.00 C ATOM 114 OD1 ASP A 8 9.594 13.522 -6.613 1.00 0.00 O ATOM 115 OD2 ASP A 8 8.737 15.153 -7.729 1.00 0.00 O ATOM 0 H ASP A 8 10.666 12.164 -7.089 1.00 0.00 H new ATOM 0 HA ASP A 8 11.683 12.723 -9.826 1.00 0.00 H new ATOM 0 HB2 ASP A 8 9.624 14.126 -9.802 1.00 0.00 H new ATOM 0 HB3 ASP A 8 9.247 12.542 -9.156 1.00 0.00 H new ATOM 120 N MET A 9 11.878 15.449 -9.319 1.00 0.00 N ATOM 121 CA MET A 9 12.668 16.695 -9.106 1.00 0.00 C ATOM 122 C MET A 9 12.407 17.239 -7.701 1.00 0.00 C ATOM 123 O MET A 9 11.513 18.033 -7.479 1.00 0.00 O ATOM 124 CB MET A 9 12.137 17.677 -10.155 1.00 0.00 C ATOM 125 CG MET A 9 12.416 17.148 -11.563 1.00 0.00 C ATOM 126 SD MET A 9 14.084 17.635 -12.067 1.00 0.00 S ATOM 127 CE MET A 9 13.649 19.243 -12.775 1.00 0.00 C ATOM 0 H MET A 9 11.161 15.506 -10.042 1.00 0.00 H new ATOM 0 HA MET A 9 13.741 16.530 -9.199 1.00 0.00 H new ATOM 0 HB2 MET A 9 11.065 17.822 -10.019 1.00 0.00 H new ATOM 0 HB3 MET A 9 12.609 18.651 -10.024 1.00 0.00 H new ATOM 0 HG2 MET A 9 12.321 16.062 -11.581 1.00 0.00 H new ATOM 0 HG3 MET A 9 11.682 17.544 -12.265 1.00 0.00 H new ATOM 0 HE1 MET A 9 14.548 19.729 -13.155 1.00 0.00 H new ATOM 0 HE2 MET A 9 12.941 19.102 -13.591 1.00 0.00 H new ATOM 0 HE3 MET A 9 13.196 19.869 -12.006 1.00 0.00 H new ATOM 137 N ARG A 10 13.186 16.791 -6.747 1.00 0.00 N ATOM 138 CA ARG A 10 13.009 17.257 -5.343 1.00 0.00 C ATOM 139 C ARG A 10 13.850 18.508 -5.081 1.00 0.00 C ATOM 140 O ARG A 10 14.571 18.594 -4.107 1.00 0.00 O ATOM 141 CB ARG A 10 13.466 16.087 -4.462 1.00 0.00 C ATOM 142 CG ARG A 10 14.924 15.735 -4.765 1.00 0.00 C ATOM 143 CD ARG A 10 15.580 15.156 -3.506 1.00 0.00 C ATOM 144 NE ARG A 10 15.457 13.678 -3.650 1.00 0.00 N ATOM 145 CZ ARG A 10 15.359 12.923 -2.589 1.00 0.00 C ATOM 146 NH1 ARG A 10 14.452 13.182 -1.687 1.00 0.00 N ATOM 147 NH2 ARG A 10 16.165 11.909 -2.431 1.00 0.00 N ATOM 0 H ARG A 10 13.940 16.119 -6.885 1.00 0.00 H new ATOM 0 HA ARG A 10 11.976 17.533 -5.132 1.00 0.00 H new ATOM 0 HB2 ARG A 10 13.359 16.351 -3.410 1.00 0.00 H new ATOM 0 HB3 ARG A 10 12.831 15.219 -4.639 1.00 0.00 H new ATOM 0 HG2 ARG A 10 14.973 15.012 -5.579 1.00 0.00 H new ATOM 0 HG3 ARG A 10 15.463 16.623 -5.094 1.00 0.00 H new ATOM 0 HD2 ARG A 10 16.624 15.459 -3.430 1.00 0.00 H new ATOM 0 HD3 ARG A 10 15.080 15.507 -2.604 1.00 0.00 H new ATOM 0 HE ARG A 10 15.449 13.256 -4.578 1.00 0.00 H new ATOM 0 HH11 ARG A 10 13.821 13.973 -1.811 1.00 0.00 H new ATOM 0 HH12 ARG A 10 14.374 12.593 -0.858 1.00 0.00 H new ATOM 0 HH21 ARG A 10 16.873 11.705 -3.137 1.00 0.00 H new ATOM 0 HH22 ARG A 10 16.087 11.320 -1.602 1.00 0.00 H new ATOM 161 N ARG A 11 13.757 19.480 -5.945 1.00 0.00 N ATOM 162 CA ARG A 11 14.540 20.735 -5.749 1.00 0.00 C ATOM 163 C ARG A 11 13.745 21.723 -4.884 1.00 0.00 C ATOM 164 O ARG A 11 13.258 22.727 -5.364 1.00 0.00 O ATOM 165 CB ARG A 11 14.753 21.289 -7.158 1.00 0.00 C ATOM 166 CG ARG A 11 16.059 20.733 -7.733 1.00 0.00 C ATOM 167 CD ARG A 11 16.547 21.644 -8.863 1.00 0.00 C ATOM 168 NE ARG A 11 17.453 20.794 -9.683 1.00 0.00 N ATOM 169 CZ ARG A 11 18.141 21.327 -10.657 1.00 0.00 C ATOM 170 NH1 ARG A 11 17.535 22.032 -11.573 1.00 0.00 N ATOM 171 NH2 ARG A 11 19.434 21.155 -10.716 1.00 0.00 N ATOM 0 H ARG A 11 13.172 19.461 -6.780 1.00 0.00 H new ATOM 0 HA ARG A 11 15.486 20.562 -5.236 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.915 21.014 -7.799 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.790 22.378 -7.130 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.815 20.669 -6.951 1.00 0.00 H new ATOM 0 HG3 ARG A 11 15.902 19.722 -8.108 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.712 22.017 -9.457 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.072 22.514 -8.469 1.00 0.00 H new ATOM 0 HE ARG A 11 17.536 19.797 -9.485 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.525 22.166 -11.528 1.00 0.00 H new ATOM 0 HH12 ARG A 11 18.071 22.449 -12.334 1.00 0.00 H new ATOM 0 HH21 ARG A 11 19.908 20.604 -10.001 1.00 0.00 H new ATOM 0 HH22 ARG A 11 19.970 21.572 -11.477 1.00 0.00 H new ATOM 185 N CYS A 12 13.608 21.444 -3.616 1.00 0.00 N ATOM 186 CA CYS A 12 12.840 22.366 -2.730 1.00 0.00 C ATOM 187 C CYS A 12 13.739 23.507 -2.246 1.00 0.00 C ATOM 188 O CYS A 12 13.387 24.666 -2.353 1.00 0.00 O ATOM 189 CB CYS A 12 12.400 21.500 -1.549 1.00 0.00 C ATOM 190 SG CYS A 12 11.293 20.188 -2.130 1.00 0.00 S ATOM 0 H CYS A 12 13.994 20.619 -3.156 1.00 0.00 H new ATOM 0 HA CYS A 12 11.994 22.822 -3.244 1.00 0.00 H new ATOM 0 HB2 CYS A 12 13.272 21.064 -1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.892 22.114 -0.805 1.00 0.00 H new HETATM 195 N NH2 A 13 14.899 23.229 -1.720 1.00 0.00 N TER 198 NH2 A 13