USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 100 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 Set 1.1: A 5 GLN : amide:sc= 0.00435 X(o=-0.11,f=-0.37) USER MOD Set 1.2: A 10 HIS : no HD1:sc= -0.118 X(o=-0.11,f=-0.13) USER MOD Single : A 1 ILE N :NH3+ -153:sc= -0.529 (180deg=-2.51!) USER MOD Single : A 9 HIS : no HE2:sc= -0.745 X(o=-0.74,f=-0.77) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0549 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -6.479 5.364 -0.431 1.00 0.00 N ATOM 2 CA ILE A 1 -5.250 6.198 -0.291 1.00 0.00 C ATOM 3 C ILE A 1 -4.192 5.440 0.512 1.00 0.00 C ATOM 4 O ILE A 1 -3.960 5.716 1.672 1.00 0.00 O ATOM 5 CB ILE A 1 -5.705 7.452 0.455 1.00 0.00 C ATOM 6 CG1 ILE A 1 -6.924 8.049 -0.253 1.00 0.00 C ATOM 7 CG2 ILE A 1 -4.571 8.480 0.468 1.00 0.00 C ATOM 8 CD1 ILE A 1 -7.583 9.095 0.648 1.00 0.00 C ATOM 0 H1 ILE A 1 -6.985 5.634 -1.298 1.00 0.00 H new ATOM 0 H2 ILE A 1 -6.213 4.360 -0.484 1.00 0.00 H new ATOM 0 H3 ILE A 1 -7.097 5.516 0.392 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.800 6.443 -1.253 1.00 0.00 H new ATOM 0 HB ILE A 1 -5.969 7.190 1.480 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -6.622 8.506 -1.195 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -7.638 7.262 -0.495 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -4.896 9.374 1.000 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -3.701 8.056 0.969 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -4.307 8.743 -0.556 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -8.450 9.518 0.141 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -7.900 8.625 1.579 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -6.868 9.888 0.867 1.00 0.00 H new ATOM 22 N CYS A 2 -3.551 4.484 -0.101 1.00 0.00 N ATOM 23 CA CYS A 2 -2.505 3.701 0.620 1.00 0.00 C ATOM 24 C CYS A 2 -1.476 3.162 -0.373 1.00 0.00 C ATOM 25 O CYS A 2 -1.754 2.278 -1.159 1.00 0.00 O ATOM 26 CB CYS A 2 -3.223 2.535 1.326 1.00 0.00 C ATOM 27 SG CYS A 2 -4.785 2.120 0.496 1.00 0.00 S ATOM 0 H CYS A 2 -3.706 4.210 -1.071 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.978 4.326 1.341 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.573 1.660 1.340 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.420 2.802 2.364 1.00 0.00 H new ATOM 32 N VAL A 3 -0.287 3.690 -0.335 1.00 0.00 N ATOM 33 CA VAL A 3 0.777 3.216 -1.265 1.00 0.00 C ATOM 34 C VAL A 3 2.063 2.965 -0.493 1.00 0.00 C ATOM 35 O VAL A 3 3.115 2.740 -1.058 1.00 0.00 O ATOM 36 CB VAL A 3 0.962 4.353 -2.261 1.00 0.00 C ATOM 37 CG1 VAL A 3 2.221 4.104 -3.094 1.00 0.00 C ATOM 38 CG2 VAL A 3 -0.258 4.425 -3.181 1.00 0.00 C ATOM 0 H VAL A 3 -0.003 4.434 0.303 1.00 0.00 H new ATOM 0 HA VAL A 3 0.514 2.282 -1.761 1.00 0.00 H new ATOM 0 HB VAL A 3 1.067 5.295 -1.723 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.353 4.918 -3.807 1.00 0.00 H new ATOM 0 HG12 VAL A 3 3.089 4.054 -2.436 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.120 3.162 -3.634 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.128 5.238 -3.895 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.364 3.483 -3.719 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.153 4.605 -2.585 1.00 0.00 H new ATOM 48 N VAL A 4 1.975 3.001 0.796 1.00 0.00 N ATOM 49 CA VAL A 4 3.181 2.764 1.638 1.00 0.00 C ATOM 50 C VAL A 4 3.815 1.424 1.279 1.00 0.00 C ATOM 51 O VAL A 4 3.260 0.637 0.538 1.00 0.00 O ATOM 52 CB VAL A 4 2.682 2.753 3.084 1.00 0.00 C ATOM 53 CG1 VAL A 4 1.363 1.982 3.177 1.00 0.00 C ATOM 54 CG2 VAL A 4 3.721 2.082 3.987 1.00 0.00 C ATOM 0 H VAL A 4 1.116 3.185 1.314 1.00 0.00 H new ATOM 0 HA VAL A 4 3.941 3.531 1.485 1.00 0.00 H new ATOM 0 HB VAL A 4 2.525 3.782 3.408 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.015 1.979 4.210 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.616 2.461 2.544 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.517 0.956 2.843 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.360 2.077 5.016 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.884 1.057 3.655 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.659 2.634 3.934 1.00 0.00 H new ATOM 64 N GLN A 5 4.978 1.167 1.796 1.00 0.00 N ATOM 65 CA GLN A 5 5.664 -0.114 1.484 1.00 0.00 C ATOM 66 C GLN A 5 5.645 -0.352 -0.021 1.00 0.00 C ATOM 67 O GLN A 5 4.687 -0.851 -0.576 1.00 0.00 O ATOM 68 CB GLN A 5 4.867 -1.197 2.197 1.00 0.00 C ATOM 69 CG GLN A 5 5.335 -1.316 3.650 1.00 0.00 C ATOM 70 CD GLN A 5 4.188 -1.829 4.523 1.00 0.00 C ATOM 71 OE1 GLN A 5 3.498 -2.760 4.155 1.00 0.00 O ATOM 72 NE2 GLN A 5 3.953 -1.261 5.676 1.00 0.00 N ATOM 0 H GLN A 5 5.486 1.790 2.424 1.00 0.00 H new ATOM 0 HA GLN A 5 6.705 -0.108 1.807 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.804 -0.958 2.166 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.994 -2.151 1.685 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.185 -1.996 3.714 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.675 -0.346 4.013 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.531 -0.480 5.987 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.192 -1.599 6.265 1.00 0.00 H new ATOM 81 N ASP A 6 6.700 0.007 -0.675 1.00 0.00 N ATOM 82 CA ASP A 6 6.779 -0.185 -2.153 1.00 0.00 C ATOM 83 C ASP A 6 6.777 -1.675 -2.488 1.00 0.00 C ATOM 84 O ASP A 6 6.429 -2.080 -3.579 1.00 0.00 O ATOM 85 CB ASP A 6 8.111 0.438 -2.562 1.00 0.00 C ATOM 86 CG ASP A 6 8.004 1.962 -2.516 1.00 0.00 C ATOM 87 OD1 ASP A 6 7.617 2.478 -1.481 1.00 0.00 O ATOM 88 OD2 ASP A 6 8.313 2.589 -3.516 1.00 0.00 O ATOM 0 H ASP A 6 7.526 0.431 -0.252 1.00 0.00 H new ATOM 0 HA ASP A 6 5.934 0.268 -2.672 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.902 0.099 -1.893 1.00 0.00 H new ATOM 0 HB3 ASP A 6 8.382 0.113 -3.567 1.00 0.00 H new ATOM 93 N TRP A 7 7.167 -2.488 -1.552 1.00 0.00 N ATOM 94 CA TRP A 7 7.195 -3.957 -1.797 1.00 0.00 C ATOM 95 C TRP A 7 6.144 -4.648 -0.935 1.00 0.00 C ATOM 96 O TRP A 7 5.746 -5.765 -1.194 1.00 0.00 O ATOM 97 CB TRP A 7 8.602 -4.417 -1.397 1.00 0.00 C ATOM 98 CG TRP A 7 9.094 -3.643 -0.211 1.00 0.00 C ATOM 99 CD1 TRP A 7 10.034 -2.678 -0.260 1.00 0.00 C ATOM 100 CD2 TRP A 7 8.688 -3.747 1.185 1.00 0.00 C ATOM 101 NE1 TRP A 7 10.239 -2.183 1.014 1.00 0.00 N ATOM 102 CE2 TRP A 7 9.432 -2.810 1.940 1.00 0.00 C ATOM 103 CE3 TRP A 7 7.759 -4.555 1.860 1.00 0.00 C ATOM 104 CZ2 TRP A 7 9.260 -2.680 3.318 1.00 0.00 C ATOM 105 CZ3 TRP A 7 7.582 -4.427 3.248 1.00 0.00 C ATOM 106 CH2 TRP A 7 8.332 -3.491 3.975 1.00 0.00 C ATOM 0 H TRP A 7 7.470 -2.199 -0.622 1.00 0.00 H new ATOM 0 HA TRP A 7 6.975 -4.201 -2.836 1.00 0.00 H new ATOM 0 HB2 TRP A 7 8.589 -5.482 -1.163 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.286 -4.283 -2.235 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.545 -2.345 -1.151 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.905 -1.445 1.241 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.177 -5.279 1.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.840 -1.958 3.873 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 6.864 -5.053 3.758 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.192 -3.397 5.042 1.00 0.00 H new ATOM 117 N GLY A 8 5.693 -3.990 0.093 1.00 0.00 N ATOM 118 CA GLY A 8 4.669 -4.606 0.974 1.00 0.00 C ATOM 119 C GLY A 8 3.268 -4.198 0.504 1.00 0.00 C ATOM 120 O GLY A 8 2.502 -3.613 1.245 1.00 0.00 O ATOM 0 H GLY A 8 5.990 -3.052 0.361 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.767 -5.691 0.957 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.824 -4.288 2.005 1.00 0.00 H new ATOM 124 N HIS A 9 2.926 -4.498 -0.721 1.00 0.00 N ATOM 125 CA HIS A 9 1.576 -4.123 -1.236 1.00 0.00 C ATOM 126 C HIS A 9 0.518 -5.120 -0.751 1.00 0.00 C ATOM 127 O HIS A 9 0.659 -6.316 -0.911 1.00 0.00 O ATOM 128 CB HIS A 9 1.704 -4.186 -2.759 1.00 0.00 C ATOM 129 CG HIS A 9 2.505 -3.011 -3.248 1.00 0.00 C ATOM 130 ND1 HIS A 9 2.947 -2.912 -4.559 1.00 0.00 N ATOM 131 CD2 HIS A 9 2.954 -1.878 -2.616 1.00 0.00 C ATOM 132 CE1 HIS A 9 3.626 -1.756 -4.672 1.00 0.00 C ATOM 133 NE2 HIS A 9 3.661 -1.087 -3.516 1.00 0.00 N ATOM 0 H HIS A 9 3.523 -4.987 -1.388 1.00 0.00 H new ATOM 0 HA HIS A 9 1.265 -3.138 -0.887 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.188 -5.117 -3.055 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.715 -4.181 -3.217 1.00 0.00 H new ATOM 0 HD1 HIS A 9 2.786 -3.592 -5.302 1.00 0.00 H new ATOM 0 HD2 HIS A 9 2.784 -1.637 -1.577 1.00 0.00 H new ATOM 0 HE1 HIS A 9 4.087 -1.411 -5.586 1.00 0.00 H new ATOM 141 N HIS A 10 -0.542 -4.635 -0.159 1.00 0.00 N ATOM 142 CA HIS A 10 -1.609 -5.555 0.334 1.00 0.00 C ATOM 143 C HIS A 10 -2.784 -5.580 -0.651 1.00 0.00 C ATOM 144 O HIS A 10 -2.802 -6.350 -1.590 1.00 0.00 O ATOM 145 CB HIS A 10 -2.043 -4.969 1.679 1.00 0.00 C ATOM 146 CG HIS A 10 -0.906 -5.061 2.657 1.00 0.00 C ATOM 147 ND1 HIS A 10 -0.724 -6.163 3.476 1.00 0.00 N ATOM 148 CD2 HIS A 10 0.115 -4.195 2.961 1.00 0.00 C ATOM 149 CE1 HIS A 10 0.370 -5.934 4.226 1.00 0.00 C ATOM 150 NE2 HIS A 10 0.921 -4.749 3.951 1.00 0.00 N ATOM 0 H HIS A 10 -0.715 -3.643 0.004 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.259 -6.583 0.432 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.346 -3.929 1.554 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.909 -5.509 2.061 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.269 -3.230 2.501 1.00 0.00 H new ATOM 0 HE1 HIS A 10 0.756 -6.625 4.961 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.753 -4.339 4.375 1.00 0.00 H new ATOM 158 N ARG A 11 -3.765 -4.744 -0.441 1.00 0.00 N ATOM 159 CA ARG A 11 -4.939 -4.718 -1.361 1.00 0.00 C ATOM 160 C ARG A 11 -5.933 -3.649 -0.907 1.00 0.00 C ATOM 161 O ARG A 11 -6.897 -3.935 -0.227 1.00 0.00 O ATOM 162 CB ARG A 11 -5.563 -6.110 -1.250 1.00 0.00 C ATOM 163 CG ARG A 11 -6.007 -6.354 0.193 1.00 0.00 C ATOM 164 CD ARG A 11 -5.432 -7.683 0.687 1.00 0.00 C ATOM 165 NE ARG A 11 -5.984 -7.853 2.058 1.00 0.00 N ATOM 166 CZ ARG A 11 -5.830 -6.906 2.943 1.00 0.00 C ATOM 167 NH1 ARG A 11 -4.733 -6.843 3.647 1.00 0.00 N ATOM 168 NH2 ARG A 11 -6.771 -6.019 3.118 1.00 0.00 N ATOM 0 H ARG A 11 -3.804 -4.077 0.329 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.657 -4.481 -2.387 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.416 -6.193 -1.924 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.842 -6.869 -1.554 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.667 -5.539 0.832 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.095 -6.372 0.252 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.727 -8.507 0.037 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.342 -7.662 0.700 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.482 -8.708 2.306 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.996 -7.534 3.506 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.613 -6.103 4.339 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.626 -6.066 2.564 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.652 -5.279 3.809 1.00 0.00 H new ATOM 182 N CYS A 12 -5.707 -2.418 -1.275 1.00 0.00 N ATOM 183 CA CYS A 12 -6.641 -1.334 -0.859 1.00 0.00 C ATOM 184 C CYS A 12 -7.981 -1.482 -1.587 1.00 0.00 C ATOM 185 O CYS A 12 -8.984 -0.927 -1.183 1.00 0.00 O ATOM 186 CB CYS A 12 -5.950 -0.033 -1.270 1.00 0.00 C ATOM 187 SG CYS A 12 -4.508 0.249 -0.212 1.00 0.00 S ATOM 0 H CYS A 12 -4.917 -2.116 -1.845 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.854 -1.362 0.210 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.643 -0.087 -2.314 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.645 0.802 -1.185 1.00 0.00 H new ATOM 192 N THR A 13 -8.003 -2.224 -2.659 1.00 0.00 N ATOM 193 CA THR A 13 -9.273 -2.409 -3.418 1.00 0.00 C ATOM 194 C THR A 13 -9.363 -3.842 -3.952 1.00 0.00 C ATOM 195 O THR A 13 -9.274 -4.072 -5.142 1.00 0.00 O ATOM 196 CB THR A 13 -9.190 -1.408 -4.572 1.00 0.00 C ATOM 197 OG1 THR A 13 -9.036 -0.098 -4.046 1.00 0.00 O ATOM 198 CG2 THR A 13 -10.467 -1.478 -5.412 1.00 0.00 C ATOM 0 H THR A 13 -7.194 -2.712 -3.044 1.00 0.00 H new ATOM 0 HA THR A 13 -10.155 -2.245 -2.799 1.00 0.00 H new ATOM 0 HB THR A 13 -8.335 -1.652 -5.203 1.00 0.00 H new ATOM 0 HG1 THR A 13 -8.981 0.546 -4.783 1.00 0.00 H new ATOM 0 HG21 THR A 13 -10.403 -0.763 -6.232 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.582 -2.484 -5.816 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.327 -1.237 -4.787 1.00 0.00 H new HETATM 206 N NH2 A 14 -9.535 -4.827 -3.112 1.00 0.00 N TER 209 NH2 A 14