USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 88 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 9 TYR OH : rot 180:sc= -0.32 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.590 -5.491 -9.591 1.00 0.00 C HETATM 2 O ACE A 1 2.563 -5.057 -9.006 1.00 0.00 O HETATM 3 CH3 ACE A 1 0.744 -6.617 -8.993 1.00 0.00 C HETATM 0 H1 ACE A 1 -0.279 -6.269 -8.854 1.00 0.00 H new HETATM 0 H2 ACE A 1 0.747 -7.473 -9.668 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.161 -6.913 -8.030 1.00 0.00 H new ATOM 7 N CYS A 2 1.228 -5.014 -10.752 1.00 0.00 N ATOM 8 CA CYS A 2 2.014 -3.915 -11.384 1.00 0.00 C ATOM 9 C CYS A 2 1.414 -2.556 -11.010 1.00 0.00 C ATOM 10 O CYS A 2 0.612 -2.000 -11.735 1.00 0.00 O ATOM 11 CB CYS A 2 1.898 -4.161 -12.889 1.00 0.00 C ATOM 12 SG CYS A 2 3.301 -5.161 -13.445 1.00 0.00 S ATOM 0 H CYS A 2 0.423 -5.337 -11.289 1.00 0.00 H new ATOM 0 HA CYS A 2 3.053 -3.904 -11.054 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.962 -4.671 -13.114 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.880 -3.211 -13.424 1.00 0.00 H new ATOM 17 N ARG A 3 1.795 -2.021 -9.879 1.00 0.00 N ATOM 18 CA ARG A 3 1.248 -0.698 -9.451 1.00 0.00 C ATOM 19 C ARG A 3 2.387 0.298 -9.235 1.00 0.00 C ATOM 20 O ARG A 3 3.496 -0.080 -8.908 1.00 0.00 O ATOM 21 CB ARG A 3 0.538 -0.979 -8.127 1.00 0.00 C ATOM 22 CG ARG A 3 -0.923 -1.339 -8.392 1.00 0.00 C ATOM 23 CD ARG A 3 -1.569 -1.824 -7.093 1.00 0.00 C ATOM 24 NE ARG A 3 -1.812 -0.587 -6.300 1.00 0.00 N ATOM 25 CZ ARG A 3 -1.811 -0.637 -4.996 1.00 0.00 C ATOM 26 NH1 ARG A 3 -2.814 -1.182 -4.363 1.00 0.00 N ATOM 27 NH2 ARG A 3 -0.807 -0.143 -4.324 1.00 0.00 N ATOM 0 H ARG A 3 2.462 -2.443 -9.233 1.00 0.00 H new ATOM 0 HA ARG A 3 0.580 -0.266 -10.196 1.00 0.00 H new ATOM 0 HB2 ARG A 3 1.035 -1.796 -7.603 1.00 0.00 H new ATOM 0 HB3 ARG A 3 0.595 -0.104 -7.480 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -1.459 -0.471 -8.776 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -0.985 -2.115 -9.154 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -2.500 -2.356 -7.289 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -0.914 -2.513 -6.559 1.00 0.00 H new ATOM 0 HE ARG A 3 -1.979 0.299 -6.776 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -3.599 -1.569 -4.888 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -2.813 -1.221 -3.344 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -0.023 0.282 -4.818 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -0.807 -0.182 -3.305 1.00 0.00 H new ATOM 41 N VAL A 4 2.136 1.571 -9.417 1.00 0.00 N ATOM 42 CA VAL A 4 3.226 2.570 -9.214 1.00 0.00 C ATOM 43 C VAL A 4 2.821 3.648 -8.206 1.00 0.00 C ATOM 44 O VAL A 4 1.668 4.027 -8.103 1.00 0.00 O ATOM 45 CB VAL A 4 3.469 3.205 -10.590 1.00 0.00 C ATOM 46 CG1 VAL A 4 2.392 4.252 -10.888 1.00 0.00 C ATOM 47 CG2 VAL A 4 4.838 3.889 -10.590 1.00 0.00 C ATOM 0 H VAL A 4 1.233 1.957 -9.694 1.00 0.00 H new ATOM 0 HA VAL A 4 4.120 2.091 -8.815 1.00 0.00 H new ATOM 0 HB VAL A 4 3.433 2.427 -11.352 1.00 0.00 H new ATOM 0 HG11 VAL A 4 2.576 4.695 -11.867 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.411 3.777 -10.883 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.421 5.031 -10.126 1.00 0.00 H new ATOM 0 HG21 VAL A 4 5.018 4.343 -11.565 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.859 4.661 -9.821 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.613 3.151 -10.385 1.00 0.00 H new ATOM 57 N VAL A 5 3.779 4.177 -7.500 1.00 0.00 N ATOM 58 CA VAL A 5 3.499 5.276 -6.534 1.00 0.00 C ATOM 59 C VAL A 5 4.547 6.362 -6.772 1.00 0.00 C ATOM 60 O VAL A 5 5.621 6.084 -7.276 1.00 0.00 O ATOM 61 CB VAL A 5 3.642 4.697 -5.120 1.00 0.00 C ATOM 62 CG1 VAL A 5 2.618 5.369 -4.202 1.00 0.00 C ATOM 63 CG2 VAL A 5 3.388 3.187 -5.129 1.00 0.00 C ATOM 0 H VAL A 5 4.757 3.892 -7.551 1.00 0.00 H new ATOM 0 HA VAL A 5 2.500 5.694 -6.655 1.00 0.00 H new ATOM 0 HB VAL A 5 4.655 4.882 -4.763 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.712 4.964 -3.194 1.00 0.00 H new ATOM 0 HG12 VAL A 5 2.799 6.444 -4.180 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.613 5.179 -4.577 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.494 2.794 -4.118 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.379 2.990 -5.491 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.110 2.700 -5.785 1.00 0.00 H new ATOM 73 N ARG A 6 4.276 7.588 -6.418 1.00 0.00 N ATOM 74 CA ARG A 6 5.305 8.643 -6.660 1.00 0.00 C ATOM 75 C ARG A 6 6.393 8.513 -5.596 1.00 0.00 C ATOM 76 O ARG A 6 6.442 9.244 -4.627 1.00 0.00 O ATOM 77 CB ARG A 6 4.571 9.983 -6.558 1.00 0.00 C ATOM 78 CG ARG A 6 3.887 10.090 -5.200 1.00 0.00 C ATOM 79 CD ARG A 6 4.210 11.450 -4.582 1.00 0.00 C ATOM 80 NE ARG A 6 3.060 11.751 -3.689 1.00 0.00 N ATOM 81 CZ ARG A 6 2.169 12.636 -4.047 1.00 0.00 C ATOM 82 NH1 ARG A 6 2.453 13.909 -3.992 1.00 0.00 N ATOM 83 NH2 ARG A 6 0.994 12.248 -4.458 1.00 0.00 N ATOM 0 H ARG A 6 3.409 7.902 -5.982 1.00 0.00 H new ATOM 0 HA ARG A 6 5.785 8.555 -7.635 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.275 10.805 -6.688 1.00 0.00 H new ATOM 0 HB3 ARG A 6 3.833 10.066 -7.356 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.809 9.975 -5.312 1.00 0.00 H new ATOM 0 HG3 ARG A 6 4.227 9.289 -4.544 1.00 0.00 H new ATOM 0 HD2 ARG A 6 5.145 11.417 -4.023 1.00 0.00 H new ATOM 0 HD3 ARG A 6 4.324 12.215 -5.350 1.00 0.00 H new ATOM 0 HE ARG A 6 2.967 11.266 -2.796 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.372 14.213 -3.669 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.756 14.599 -4.272 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.771 11.254 -4.500 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.298 12.939 -4.738 1.00 0.00 H new ATOM 97 N GLY A 7 7.255 7.547 -5.786 1.00 0.00 N ATOM 98 CA GLY A 7 8.354 7.278 -4.820 1.00 0.00 C ATOM 99 C GLY A 7 8.607 5.774 -4.824 1.00 0.00 C ATOM 100 O GLY A 7 9.726 5.312 -4.711 1.00 0.00 O ATOM 0 H GLY A 7 7.239 6.921 -6.591 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.256 7.820 -5.104 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.079 7.618 -3.822 1.00 0.00 H new ATOM 104 N ASP A 8 7.562 5.008 -5.004 1.00 0.00 N ATOM 105 CA ASP A 8 7.713 3.531 -5.069 1.00 0.00 C ATOM 106 C ASP A 8 7.315 3.085 -6.472 1.00 0.00 C ATOM 107 O ASP A 8 6.339 2.385 -6.661 1.00 0.00 O ATOM 108 CB ASP A 8 6.748 2.968 -4.021 1.00 0.00 C ATOM 109 CG ASP A 8 7.241 3.340 -2.621 1.00 0.00 C ATOM 110 OD1 ASP A 8 7.563 4.499 -2.417 1.00 0.00 O ATOM 111 OD2 ASP A 8 7.289 2.460 -1.778 1.00 0.00 O ATOM 0 H ASP A 8 6.606 5.348 -5.109 1.00 0.00 H new ATOM 0 HA ASP A 8 8.729 3.189 -4.872 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.746 3.366 -4.183 1.00 0.00 H new ATOM 0 HB3 ASP A 8 6.680 1.884 -4.118 1.00 0.00 H new ATOM 116 N TYR A 9 8.057 3.505 -7.461 1.00 0.00 N ATOM 117 CA TYR A 9 7.708 3.134 -8.857 1.00 0.00 C ATOM 118 C TYR A 9 8.131 1.683 -9.114 1.00 0.00 C ATOM 119 O TYR A 9 9.037 1.417 -9.875 1.00 0.00 O ATOM 120 CB TYR A 9 8.530 4.081 -9.753 1.00 0.00 C ATOM 121 CG TYR A 9 8.297 5.535 -9.379 1.00 0.00 C ATOM 122 CD1 TYR A 9 7.207 6.233 -9.913 1.00 0.00 C ATOM 123 CD2 TYR A 9 9.186 6.190 -8.512 1.00 0.00 C ATOM 124 CE1 TYR A 9 7.002 7.576 -9.581 1.00 0.00 C ATOM 125 CE2 TYR A 9 8.981 7.535 -8.179 1.00 0.00 C ATOM 126 CZ TYR A 9 7.887 8.229 -8.714 1.00 0.00 C ATOM 127 OH TYR A 9 7.685 9.556 -8.388 1.00 0.00 O ATOM 0 H TYR A 9 8.888 4.088 -7.360 1.00 0.00 H new ATOM 0 HA TYR A 9 6.639 3.218 -9.052 1.00 0.00 H new ATOM 0 HB2 TYR A 9 9.590 3.845 -9.660 1.00 0.00 H new ATOM 0 HB3 TYR A 9 8.259 3.924 -10.797 1.00 0.00 H new ATOM 0 HD1 TYR A 9 6.523 5.733 -10.583 1.00 0.00 H new ATOM 0 HD2 TYR A 9 10.030 5.656 -8.101 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.159 8.111 -9.994 1.00 0.00 H new ATOM 0 HE2 TYR A 9 9.665 8.037 -7.511 1.00 0.00 H new ATOM 0 HH TYR A 9 8.390 9.853 -7.775 1.00 0.00 H new ATOM 137 N LEU A 10 7.469 0.742 -8.485 1.00 0.00 N ATOM 138 CA LEU A 10 7.820 -0.693 -8.688 1.00 0.00 C ATOM 139 C LEU A 10 6.864 -1.325 -9.704 1.00 0.00 C ATOM 140 O LEU A 10 6.640 -2.523 -9.687 1.00 0.00 O ATOM 141 CB LEU A 10 7.610 -1.348 -7.316 1.00 0.00 C ATOM 142 CG LEU A 10 8.766 -1.020 -6.358 1.00 0.00 C ATOM 143 CD1 LEU A 10 10.106 -1.348 -7.015 1.00 0.00 C ATOM 144 CD2 LEU A 10 8.729 0.464 -5.984 1.00 0.00 C ATOM 0 H LEU A 10 6.698 0.910 -7.838 1.00 0.00 H new ATOM 0 HA LEU A 10 8.836 -0.818 -9.062 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.670 -1.003 -6.886 1.00 0.00 H new ATOM 0 HB3 LEU A 10 7.529 -2.428 -7.435 1.00 0.00 H new ATOM 0 HG LEU A 10 8.654 -1.623 -5.457 1.00 0.00 H new ATOM 0 HD11 LEU A 10 10.917 -1.111 -6.326 1.00 0.00 H new ATOM 0 HD12 LEU A 10 10.139 -2.409 -7.264 1.00 0.00 H new ATOM 0 HD13 LEU A 10 10.219 -0.758 -7.925 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.551 0.689 -5.305 1.00 0.00 H new ATOM 0 HD22 LEU A 10 8.827 1.069 -6.885 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.782 0.693 -5.495 1.00 0.00 H new ATOM 156 N ASP A 11 6.283 -0.534 -10.573 1.00 0.00 N ATOM 157 CA ASP A 11 5.323 -1.103 -11.566 1.00 0.00 C ATOM 158 C ASP A 11 6.090 -1.642 -12.770 1.00 0.00 C ATOM 159 O ASP A 11 7.304 -1.606 -12.808 1.00 0.00 O ATOM 160 CB ASP A 11 4.437 0.071 -11.987 1.00 0.00 C ATOM 161 CG ASP A 11 3.066 -0.437 -12.454 1.00 0.00 C ATOM 162 OD1 ASP A 11 3.036 -1.297 -13.318 1.00 0.00 O ATOM 163 OD2 ASP A 11 2.069 0.059 -11.952 1.00 0.00 O ATOM 0 H ASP A 11 6.431 0.473 -10.637 1.00 0.00 H new ATOM 0 HA ASP A 11 4.738 -1.925 -11.153 1.00 0.00 H new ATOM 0 HB2 ASP A 11 4.312 0.759 -11.151 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.918 0.629 -12.790 1.00 0.00 H new ATOM 168 N CYS A 12 5.400 -2.148 -13.753 1.00 0.00 N ATOM 169 CA CYS A 12 6.106 -2.694 -14.947 1.00 0.00 C ATOM 170 C CYS A 12 5.678 -1.949 -16.214 1.00 0.00 C ATOM 171 O CYS A 12 5.734 -2.488 -17.301 1.00 0.00 O ATOM 172 CB CYS A 12 5.689 -4.162 -15.015 1.00 0.00 C ATOM 173 SG CYS A 12 3.889 -4.284 -15.166 1.00 0.00 S ATOM 0 H CYS A 12 4.382 -2.208 -13.783 1.00 0.00 H new ATOM 0 HA CYS A 12 7.187 -2.580 -14.872 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.168 -4.646 -15.866 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.024 -4.686 -14.120 1.00 0.00 H new HETATM 178 N NH2 A 13 5.249 -0.724 -16.116 1.00 0.00 N TER 181 NH2 A 13