USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 66 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 Set 1.1: A 3 TYR OH : rot -100:sc= 0.277 USER MOD Set 1.2: A 7 HIS : no HE2:sc= 0.256 K(o=0.53,f=-0.28) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N TYR A 3 0.181 -5.620 1.013 1.00 0.00 N ATOM 35 CA TYR A 3 0.699 -4.737 2.044 1.00 0.00 C ATOM 36 C TYR A 3 0.767 -3.292 1.546 1.00 0.00 C ATOM 37 O TYR A 3 0.774 -2.356 2.344 1.00 0.00 O ATOM 38 CB TYR A 3 2.117 -5.227 2.345 1.00 0.00 C ATOM 39 CG TYR A 3 3.036 -4.153 2.930 1.00 0.00 C ATOM 40 CD1 TYR A 3 2.878 -3.749 4.241 1.00 0.00 C ATOM 41 CD2 TYR A 3 4.022 -3.587 2.148 1.00 0.00 C ATOM 42 CE1 TYR A 3 3.743 -2.738 4.791 1.00 0.00 C ATOM 43 CE2 TYR A 3 4.887 -2.576 2.698 1.00 0.00 C ATOM 44 CZ TYR A 3 4.705 -2.201 3.993 1.00 0.00 C ATOM 45 OH TYR A 3 5.521 -1.246 4.513 1.00 0.00 O ATOM 0 HA TYR A 3 0.055 -4.754 2.923 1.00 0.00 H new ATOM 0 HB2 TYR A 3 2.061 -6.062 3.043 1.00 0.00 H new ATOM 0 HB3 TYR A 3 2.561 -5.609 1.426 1.00 0.00 H new ATOM 0 HD1 TYR A 3 2.106 -4.191 4.853 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.145 -3.903 1.123 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.631 -2.413 5.815 1.00 0.00 H new ATOM 0 HE2 TYR A 3 5.663 -2.126 2.096 1.00 0.00 H new ATOM 0 HH TYR A 3 5.216 -0.361 4.222 1.00 0.00 H new ATOM 55 N TRP A 4 0.815 -3.156 0.229 1.00 0.00 N ATOM 56 CA TRP A 4 0.882 -1.840 -0.385 1.00 0.00 C ATOM 57 C TRP A 4 -0.363 -1.057 0.038 1.00 0.00 C ATOM 58 O TRP A 4 -0.388 0.170 -0.049 1.00 0.00 O ATOM 59 CB TRP A 4 1.030 -1.951 -1.904 1.00 0.00 C ATOM 60 CG TRP A 4 2.211 -1.162 -2.473 1.00 0.00 C ATOM 61 CD1 TRP A 4 2.207 -0.293 -3.493 1.00 0.00 C ATOM 62 CD2 TRP A 4 3.577 -1.204 -2.009 1.00 0.00 C ATOM 63 NE1 TRP A 4 3.466 0.225 -3.721 1.00 0.00 N ATOM 64 CE2 TRP A 4 4.325 -0.347 -2.789 1.00 0.00 C ATOM 65 CE3 TRP A 4 4.161 -1.943 -0.965 1.00 0.00 C ATOM 66 CZ2 TRP A 4 5.699 -0.147 -2.608 1.00 0.00 C ATOM 67 CZ3 TRP A 4 5.535 -1.733 -0.797 1.00 0.00 C ATOM 68 CH2 TRP A 4 6.302 -0.873 -1.574 1.00 0.00 C ATOM 0 H TRP A 4 0.809 -3.935 -0.430 1.00 0.00 H new ATOM 0 HA TRP A 4 1.766 -1.300 -0.045 1.00 0.00 H new ATOM 0 HB2 TRP A 4 1.145 -3.001 -2.172 1.00 0.00 H new ATOM 0 HB3 TRP A 4 0.111 -1.601 -2.375 1.00 0.00 H new ATOM 0 HD1 TRP A 4 1.329 -0.031 -4.065 1.00 0.00 H new ATOM 0 HE1 TRP A 4 3.719 0.902 -4.440 1.00 0.00 H new ATOM 0 HE3 TRP A 4 3.594 -2.619 -0.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 6.263 0.530 -3.232 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 6.034 -2.277 -0.009 1.00 0.00 H new ATOM 0 HH2 TRP A 4 7.359 -0.765 -1.381 1.00 0.00 H new ATOM 79 N LEU A 5 -1.365 -1.798 0.488 1.00 0.00 N ATOM 80 CA LEU A 5 -2.609 -1.188 0.925 1.00 0.00 C ATOM 81 C LEU A 5 -2.309 -0.140 1.998 1.00 0.00 C ATOM 82 O LEU A 5 -3.088 0.791 2.197 1.00 0.00 O ATOM 83 CB LEU A 5 -3.602 -2.262 1.375 1.00 0.00 C ATOM 84 CG LEU A 5 -4.467 -2.879 0.275 1.00 0.00 C ATOM 85 CD1 LEU A 5 -3.627 -3.216 -0.959 1.00 0.00 C ATOM 86 CD2 LEU A 5 -5.232 -4.097 0.797 1.00 0.00 C ATOM 0 H LEU A 5 -1.341 -2.815 0.559 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.090 -0.668 0.097 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.045 -3.062 1.863 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.261 -1.827 2.127 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.208 -2.140 -0.031 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -4.266 -3.653 -1.726 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.167 -2.307 -1.345 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.849 -3.929 -0.686 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -5.839 -4.517 -0.005 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.524 -4.848 1.147 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.878 -3.795 1.621 1.00 0.00 H new ATOM 98 N ALA A 6 -1.177 -0.325 2.661 1.00 0.00 N ATOM 99 CA ALA A 6 -0.764 0.594 3.708 1.00 0.00 C ATOM 100 C ALA A 6 -0.199 1.865 3.072 1.00 0.00 C ATOM 101 O ALA A 6 -0.102 2.901 3.727 1.00 0.00 O ATOM 102 CB ALA A 6 0.247 -0.098 4.625 1.00 0.00 C ATOM 0 H ALA A 6 -0.533 -1.098 2.493 1.00 0.00 H new ATOM 0 HA ALA A 6 -1.617 0.884 4.322 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.557 0.591 5.410 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.213 -0.978 5.075 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.118 -0.401 4.044 1.00 0.00 H new ATOM 108 N HIS A 7 0.158 1.745 1.802 1.00 0.00 N ATOM 109 CA HIS A 7 0.710 2.872 1.069 1.00 0.00 C ATOM 110 C HIS A 7 -0.179 3.187 -0.135 1.00 0.00 C ATOM 111 O HIS A 7 0.243 3.880 -1.059 1.00 0.00 O ATOM 112 CB HIS A 7 2.165 2.605 0.678 1.00 0.00 C ATOM 113 CG HIS A 7 3.090 2.397 1.854 1.00 0.00 C ATOM 114 ND1 HIS A 7 3.632 3.446 2.575 1.00 0.00 N ATOM 115 CD2 HIS A 7 3.560 1.252 2.426 1.00 0.00 C ATOM 116 CE1 HIS A 7 4.394 2.943 3.536 1.00 0.00 C ATOM 117 NE2 HIS A 7 4.349 1.584 3.441 1.00 0.00 N ATOM 0 H HIS A 7 0.076 0.884 1.261 1.00 0.00 H new ATOM 0 HA HIS A 7 0.722 3.755 1.708 1.00 0.00 H new ATOM 0 HB2 HIS A 7 2.203 1.723 0.039 1.00 0.00 H new ATOM 0 HB3 HIS A 7 2.531 3.443 0.085 1.00 0.00 H new ATOM 0 HD1 HIS A 7 3.472 4.438 2.397 1.00 0.00 H new ATOM 0 HD2 HIS A 7 3.330 0.246 2.108 1.00 0.00 H new ATOM 0 HE1 HIS A 7 4.952 3.510 4.266 1.00 0.00 H new ATOM 126 N ALA A 8 -1.395 2.663 -0.085 1.00 0.00 N ATOM 127 CA ALA A 8 -2.348 2.880 -1.160 1.00 0.00 C ATOM 128 C ALA A 8 -2.350 4.361 -1.543 1.00 0.00 C ATOM 129 O ALA A 8 -1.719 4.753 -2.523 1.00 0.00 O ATOM 130 CB ALA A 8 -3.730 2.388 -0.724 1.00 0.00 C ATOM 0 H ALA A 8 -1.742 2.089 0.683 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.064 2.311 -2.045 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.445 2.551 -1.530 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.681 1.324 -0.492 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.050 2.938 0.161 1.00 0.00 H new ATOM 136 N LYS A 9 -3.067 5.143 -0.750 1.00 0.00 N ATOM 137 CA LYS A 9 -3.159 6.573 -0.993 1.00 0.00 C ATOM 138 C LYS A 9 -1.801 7.094 -1.467 1.00 0.00 C ATOM 139 O LYS A 9 -1.725 7.847 -2.437 1.00 0.00 O ATOM 140 CB LYS A 9 -3.697 7.294 0.245 1.00 0.00 C ATOM 141 CG LYS A 9 -5.215 7.461 0.166 1.00 0.00 C ATOM 142 CD LYS A 9 -5.587 8.824 -0.420 1.00 0.00 C ATOM 143 CE LYS A 9 -6.093 9.770 0.670 1.00 0.00 C ATOM 144 NZ LYS A 9 -5.706 11.166 0.366 1.00 0.00 N ATOM 0 H LYS A 9 -3.590 4.814 0.062 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.875 6.779 -1.789 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.436 6.730 1.141 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.224 8.272 0.335 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.640 6.668 -0.450 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.648 7.359 1.161 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.718 9.262 -0.912 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.355 8.698 -1.183 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.178 9.696 0.749 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.682 9.475 1.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.057 11.795 1.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -4.670 11.235 0.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.119 11.450 -0.545 1.00 0.00 H new ATOM 158 N ALA A 10 -0.762 6.672 -0.761 1.00 0.00 N ATOM 159 CA ALA A 10 0.589 7.087 -1.098 1.00 0.00 C ATOM 160 C ALA A 10 0.754 7.087 -2.619 1.00 0.00 C ATOM 161 O ALA A 10 0.945 8.139 -3.226 1.00 0.00 O ATOM 162 CB ALA A 10 1.594 6.166 -0.403 1.00 0.00 C ATOM 0 H ALA A 10 -0.829 6.047 0.043 1.00 0.00 H new ATOM 0 HA ALA A 10 0.778 8.101 -0.746 1.00 0.00 H new ATOM 0 HB1 ALA A 10 2.608 6.477 -0.656 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.455 6.224 0.677 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.436 5.140 -0.734 1.00 0.00 H new