USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 88 hydrogens (22 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 NoAdj-H: A 5 LYS HZ1 : A 5 LYS NZ : A 9 GLU CD :(NH2R) USER MOD NoAdj-H: A 5 LYS HZ3 : A 5 LYS NZ : A 9 GLU CD :(NH2R) USER MOD Single : A 1 HIS : no HD1:sc= -0.268 X(o=-0.27,f=-0.11) USER MOD Single : A 1 HIS N :NH3+ 175:sc= 0 (180deg=-0.0368) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= -1.96 (180deg=-1.96) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0801 USER MOD Single : A 8 SER OG : rot 47:sc= 0.724 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 10.626 -10.040 0.283 1.00 0.00 N ATOM 2 CA HIS A 1 11.427 -8.861 -0.137 1.00 0.00 C ATOM 3 C HIS A 1 10.736 -7.558 0.256 1.00 0.00 C ATOM 4 O HIS A 1 10.685 -6.611 -0.528 1.00 0.00 O ATOM 5 CB HIS A 1 11.623 -8.921 -1.654 1.00 0.00 C ATOM 6 CG HIS A 1 13.022 -8.615 -2.089 1.00 0.00 C ATOM 7 ND1 HIS A 1 13.331 -8.122 -3.340 1.00 0.00 N ATOM 8 CD2 HIS A 1 14.200 -8.733 -1.432 1.00 0.00 C ATOM 9 CE1 HIS A 1 14.638 -7.951 -3.433 1.00 0.00 C ATOM 10 NE2 HIS A 1 15.188 -8.314 -2.289 1.00 0.00 N ATOM 0 H1 HIS A 1 11.076 -10.909 -0.070 1.00 0.00 H new ATOM 0 H2 HIS A 1 10.576 -10.074 1.321 1.00 0.00 H new ATOM 0 H3 HIS A 1 9.665 -9.964 -0.108 1.00 0.00 H new ATOM 0 HA HIS A 1 12.393 -8.885 0.367 1.00 0.00 H new ATOM 0 HB2 HIS A 1 11.350 -9.915 -2.008 1.00 0.00 H new ATOM 0 HB3 HIS A 1 10.941 -8.215 -2.128 1.00 0.00 H new ATOM 0 HD2 HIS A 1 14.337 -9.090 -0.422 1.00 0.00 H new ATOM 0 HE1 HIS A 1 15.166 -7.578 -4.298 1.00 0.00 H new ATOM 0 HE2 HIS A 1 16.185 -8.288 -2.076 1.00 0.00 H new HETATM 21 N AIB A 2 10.204 -7.519 1.474 1.00 0.00 N HETATM 22 CA AIB A 2 9.511 -6.328 1.973 1.00 0.00 C HETATM 23 C AIB A 2 9.027 -6.580 3.404 1.00 0.00 C HETATM 24 O AIB A 2 7.840 -6.807 3.638 1.00 0.00 O HETATM 25 CB1 AIB A 2 8.331 -6.004 1.078 1.00 0.00 C HETATM 26 CB2 AIB A 2 10.450 -5.136 1.949 1.00 0.00 C HETATM 0 H AIB A 2 10.238 -8.295 2.135 1.00 0.00 H new HETATM 0 HB11 AIB A 2 7.821 -5.118 1.455 1.00 0.00 H new HETATM 0 HB12 AIB A 2 8.684 -5.816 0.064 1.00 0.00 H new HETATM 0 HB13 AIB A 2 7.638 -6.846 1.070 1.00 0.00 H new HETATM 0 HB21 AIB A 2 9.928 -4.254 2.321 1.00 0.00 H new HETATM 0 HB22 AIB A 2 11.314 -5.340 2.582 1.00 0.00 H new HETATM 0 HB23 AIB A 2 10.783 -4.956 0.927 1.00 0.00 H new ATOM 34 N GLU A 3 9.956 -6.535 4.355 1.00 0.00 N ATOM 35 CA GLU A 3 9.624 -6.755 5.759 1.00 0.00 C ATOM 36 C GLU A 3 8.648 -5.696 6.268 1.00 0.00 C ATOM 37 O GLU A 3 7.992 -5.886 7.292 1.00 0.00 O ATOM 38 CB GLU A 3 10.894 -6.744 6.612 1.00 0.00 C ATOM 39 CG GLU A 3 11.691 -8.036 6.533 1.00 0.00 C ATOM 40 CD GLU A 3 13.150 -7.844 6.902 1.00 0.00 C ATOM 41 OE1 GLU A 3 13.637 -6.697 6.821 1.00 0.00 O ATOM 42 OE2 GLU A 3 13.804 -8.841 7.273 1.00 0.00 O ATOM 0 H GLU A 3 10.943 -6.348 4.179 1.00 0.00 H new ATOM 0 HA GLU A 3 9.144 -7.730 5.841 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.528 -5.916 6.295 1.00 0.00 H new ATOM 0 HB3 GLU A 3 10.622 -6.557 7.651 1.00 0.00 H new ATOM 0 HG2 GLU A 3 11.246 -8.775 7.199 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.625 -8.438 5.522 1.00 0.00 H new ATOM 49 N GLY A 4 8.556 -4.580 5.548 1.00 0.00 N ATOM 50 CA GLY A 4 7.658 -3.509 5.945 1.00 0.00 C ATOM 51 C GLY A 4 6.224 -3.976 6.117 1.00 0.00 C ATOM 52 O GLY A 4 5.434 -3.327 6.803 1.00 0.00 O ATOM 0 H GLY A 4 9.088 -4.399 4.697 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.009 -3.076 6.882 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.690 -2.718 5.196 1.00 0.00 H new ATOM 56 N LYS A 5 5.885 -5.103 5.493 1.00 0.00 N ATOM 57 CA LYS A 5 4.535 -5.655 5.579 1.00 0.00 C ATOM 58 C LYS A 5 4.028 -5.661 7.019 1.00 0.00 C ATOM 59 O LYS A 5 3.018 -5.028 7.336 1.00 0.00 O ATOM 60 CB LYS A 5 4.509 -7.080 5.019 1.00 0.00 C ATOM 61 CG LYS A 5 3.181 -7.470 4.383 1.00 0.00 C ATOM 62 CD LYS A 5 1.996 -7.076 5.252 1.00 0.00 C ATOM 63 CE LYS A 5 2.019 -7.790 6.595 1.00 0.00 C ATOM 64 NZ LYS A 5 1.421 -6.978 7.653 1.00 0.00 N ATOM 0 H LYS A 5 6.528 -5.652 4.922 1.00 0.00 H new ATOM 0 HA LYS A 5 3.878 -5.019 4.986 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.300 -7.182 4.276 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.735 -7.780 5.823 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.091 -6.991 3.408 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.163 -8.546 4.212 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.006 -5.998 5.413 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.068 -7.312 4.731 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.481 -8.734 6.514 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.048 -8.032 6.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.456 -7.499 8.552 1.00 0.00 H new ATOM 76 N PHE A 6 4.733 -6.385 7.885 1.00 0.00 N ATOM 77 CA PHE A 6 4.359 -6.486 9.294 1.00 0.00 C ATOM 78 C PHE A 6 3.995 -5.121 9.873 1.00 0.00 C ATOM 79 O PHE A 6 3.075 -5.005 10.682 1.00 0.00 O ATOM 80 CB PHE A 6 5.502 -7.107 10.101 1.00 0.00 C ATOM 81 CG PHE A 6 5.262 -8.544 10.469 1.00 0.00 C ATOM 82 CD1 PHE A 6 4.773 -9.440 9.532 1.00 0.00 C ATOM 83 CD2 PHE A 6 5.526 -8.999 11.751 1.00 0.00 C ATOM 84 CE1 PHE A 6 4.550 -10.762 9.867 1.00 0.00 C ATOM 85 CE2 PHE A 6 5.305 -10.320 12.092 1.00 0.00 C ATOM 86 CZ PHE A 6 4.817 -11.203 11.149 1.00 0.00 C ATOM 0 H PHE A 6 5.569 -6.912 7.635 1.00 0.00 H new ATOM 0 HA PHE A 6 3.480 -7.127 9.360 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.424 -7.037 9.524 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.651 -6.527 11.012 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.564 -9.101 8.528 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.909 -8.313 12.492 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.167 -11.450 9.127 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.514 -10.661 13.095 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.644 -12.236 11.413 1.00 0.00 H new ATOM 96 N THR A 7 4.723 -4.091 9.455 1.00 0.00 N ATOM 97 CA THR A 7 4.473 -2.738 9.937 1.00 0.00 C ATOM 98 C THR A 7 3.372 -2.055 9.130 1.00 0.00 C ATOM 99 O THR A 7 2.741 -1.110 9.603 1.00 0.00 O ATOM 100 CB THR A 7 5.751 -1.876 9.888 1.00 0.00 C ATOM 101 OG1 THR A 7 6.810 -2.603 9.254 1.00 0.00 O ATOM 102 CG2 THR A 7 6.181 -1.464 11.288 1.00 0.00 C ATOM 0 H THR A 7 5.489 -4.167 8.785 1.00 0.00 H new ATOM 0 HA THR A 7 4.149 -2.829 10.974 1.00 0.00 H new ATOM 0 HB THR A 7 5.533 -0.977 9.312 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.617 -2.048 9.226 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.084 -0.857 11.227 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.386 -0.885 11.757 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.382 -2.354 11.884 1.00 0.00 H new ATOM 110 N SER A 8 3.146 -2.536 7.913 1.00 0.00 N ATOM 111 CA SER A 8 2.121 -1.969 7.048 1.00 0.00 C ATOM 112 C SER A 8 0.741 -2.090 7.686 1.00 0.00 C ATOM 113 O SER A 8 -0.021 -1.123 7.726 1.00 0.00 O ATOM 114 CB SER A 8 2.129 -2.668 5.687 1.00 0.00 C ATOM 115 OG SER A 8 3.355 -2.454 5.010 1.00 0.00 O ATOM 0 H SER A 8 3.659 -3.317 7.504 1.00 0.00 H new ATOM 0 HA SER A 8 2.345 -0.911 6.908 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.967 -3.737 5.823 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.305 -2.296 5.079 1.00 0.00 H new ATOM 0 HG SER A 8 4.101 -2.614 5.625 1.00 0.00 H new ATOM 121 N GLU A 9 0.422 -3.284 8.183 1.00 0.00 N ATOM 122 CA GLU A 9 -0.873 -3.522 8.814 1.00 0.00 C ATOM 123 C GLU A 9 -0.823 -3.231 10.311 1.00 0.00 C ATOM 124 O GLU A 9 -1.790 -2.734 10.887 1.00 0.00 O ATOM 125 CB GLU A 9 -1.333 -4.963 8.576 1.00 0.00 C ATOM 126 CG GLU A 9 -0.322 -6.010 9.015 1.00 0.00 C ATOM 127 CD GLU A 9 0.114 -6.910 7.876 1.00 0.00 C ATOM 128 OE1 GLU A 9 -0.548 -7.899 7.564 1.00 0.00 O ATOM 0 H GLU A 9 1.039 -4.096 8.161 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.591 -2.841 8.358 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.269 -5.129 9.110 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.543 -5.097 7.515 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.552 -5.513 9.436 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.755 -6.618 9.809 1.00 0.00 H new ATOM 135 N PHE A 10 0.308 -3.540 10.938 1.00 0.00 N ATOM 136 CA PHE A 10 0.473 -3.303 12.368 1.00 0.00 C ATOM 137 C PHE A 10 0.635 -1.815 12.650 1.00 0.00 C ATOM 138 O PHE A 10 0.071 -1.287 13.609 1.00 0.00 O ATOM 139 CB PHE A 10 1.683 -4.072 12.901 1.00 0.00 C ATOM 140 CG PHE A 10 1.657 -4.271 14.390 1.00 0.00 C ATOM 141 CD1 PHE A 10 0.572 -4.876 15.002 1.00 0.00 C ATOM 142 CD2 PHE A 10 2.719 -3.853 15.176 1.00 0.00 C ATOM 143 CE1 PHE A 10 0.544 -5.061 16.371 1.00 0.00 C ATOM 144 CE2 PHE A 10 2.697 -4.035 16.546 1.00 0.00 C ATOM 145 CZ PHE A 10 1.609 -4.640 17.144 1.00 0.00 C ATOM 0 H PHE A 10 1.121 -3.953 10.481 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.422 -3.659 12.878 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.729 -5.046 12.413 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.593 -3.536 12.630 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.263 -5.207 14.402 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.573 -3.380 14.713 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.309 -5.534 16.836 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.530 -3.704 17.148 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.591 -4.784 18.214 1.00 0.00 H new HETATM 155 C PH8 A 11 1.065 1.065 10.766 1.00 0.00 C HETATM 156 N PH8 A 11 1.406 -1.143 11.803 1.00 0.00 N HETATM 157 O PH8 A 11 1.031 2.296 10.778 1.00 0.00 O HETATM 158 CA PH8 A 11 1.644 0.288 11.949 1.00 0.00 C HETATM 159 CB PH8 A 11 3.143 0.564 12.070 1.00 0.00 C HETATM 160 CG PH8 A 11 5.801 2.686 11.497 1.00 0.00 C HETATM 161 CI PH8 A 11 3.478 2.034 12.263 1.00 0.00 C HETATM 162 CJ PH8 A 11 4.938 2.228 12.638 1.00 0.00 C HETATM 163 CZ PH8 A 11 7.400 3.535 9.388 1.00 0.00 C HETATM 164 CD1 PH8 A 11 6.714 3.714 11.672 1.00 0.00 C HETATM 165 CD2 PH8 A 11 5.700 2.089 10.251 1.00 0.00 C HETATM 166 CE1 PH8 A 11 7.510 4.138 10.626 1.00 0.00 C HETATM 167 CE2 PH8 A 11 6.494 2.509 9.200 1.00 0.00 C HETATM 181 N NH2 A 12 0.609 0.348 9.742 1.00 0.00 N TER 184 NH2 A 12