USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=4 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 HZ2 : 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= -0.332 X(o=-0.33,f=0.0043) USER MOD Single : A 1 HIS N :NH3+ -169:sc=-0.00158 (180deg=-0.129) USER MOD Single : A 5 LYS NZ :NH3+ 158:sc= -2.23 (180deg=-2.82) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 7.236 -8.669 0.298 1.00 0.00 N ATOM 2 CA HIS A 1 8.445 -8.082 -0.337 1.00 0.00 C ATOM 3 C HIS A 1 9.603 -8.000 0.652 1.00 0.00 C ATOM 4 O HIS A 1 10.762 -8.189 0.283 1.00 0.00 O ATOM 5 CB HIS A 1 8.094 -6.687 -0.856 1.00 0.00 C ATOM 6 CG HIS A 1 9.140 -6.102 -1.754 1.00 0.00 C ATOM 7 ND1 HIS A 1 9.046 -4.837 -2.295 1.00 0.00 N ATOM 8 CD2 HIS A 1 10.309 -6.616 -2.205 1.00 0.00 C ATOM 9 CE1 HIS A 1 10.111 -4.599 -3.041 1.00 0.00 C ATOM 10 NE2 HIS A 1 10.892 -5.662 -3.002 1.00 0.00 N ATOM 0 H1 HIS A 1 6.530 -8.885 -0.434 1.00 0.00 H new ATOM 0 H2 HIS A 1 7.496 -9.544 0.797 1.00 0.00 H new ATOM 0 H3 HIS A 1 6.835 -7.990 0.976 1.00 0.00 H new ATOM 0 HA HIS A 1 8.762 -8.721 -1.161 1.00 0.00 H new ATOM 0 HB2 HIS A 1 7.149 -6.737 -1.397 1.00 0.00 H new ATOM 0 HB3 HIS A 1 7.941 -6.020 -0.007 1.00 0.00 H new ATOM 0 HD2 HIS A 1 10.708 -7.594 -1.980 1.00 0.00 H new ATOM 0 HE1 HIS A 1 10.308 -3.690 -3.589 1.00 0.00 H new ATOM 0 HE2 HIS A 1 11.785 -5.759 -3.486 1.00 0.00 H new HETATM 21 N AIB A 2 9.281 -7.717 1.911 1.00 0.00 N HETATM 22 CA AIB A 2 10.297 -7.608 2.960 1.00 0.00 C HETATM 23 C AIB A 2 9.617 -7.309 4.297 1.00 0.00 C HETATM 24 O AIB A 2 8.392 -7.354 4.406 1.00 0.00 O HETATM 25 CB1 AIB A 2 11.275 -6.501 2.619 1.00 0.00 C HETATM 26 CB2 AIB A 2 11.080 -8.904 3.059 1.00 0.00 C HETATM 0 H AIB A 2 8.326 -7.559 2.232 1.00 0.00 H new HETATM 0 HB11 AIB A 2 12.028 -6.426 3.404 1.00 0.00 H new HETATM 0 HB12 AIB A 2 11.762 -6.725 1.670 1.00 0.00 H new HETATM 0 HB13 AIB A 2 10.740 -5.555 2.538 1.00 0.00 H new HETATM 0 HB21 AIB A 2 11.834 -8.815 3.841 1.00 0.00 H new HETATM 0 HB22 AIB A 2 10.401 -9.722 3.301 1.00 0.00 H new HETATM 0 HB23 AIB A 2 11.569 -9.108 2.106 1.00 0.00 H new ATOM 34 N GLU A 3 10.424 -7.003 5.308 1.00 0.00 N ATOM 35 CA GLU A 3 9.905 -6.696 6.637 1.00 0.00 C ATOM 36 C GLU A 3 9.022 -5.449 6.612 1.00 0.00 C ATOM 37 O GLU A 3 8.240 -5.216 7.534 1.00 0.00 O ATOM 38 CB GLU A 3 11.058 -6.496 7.622 1.00 0.00 C ATOM 39 CG GLU A 3 11.936 -5.298 7.297 1.00 0.00 C ATOM 40 CD GLU A 3 13.300 -5.700 6.771 1.00 0.00 C ATOM 41 OE1 GLU A 3 13.794 -6.778 7.163 1.00 0.00 O ATOM 42 OE2 GLU A 3 13.875 -4.936 5.967 1.00 0.00 O ATOM 0 H GLU A 3 11.440 -6.961 5.233 1.00 0.00 H new ATOM 0 HA GLU A 3 9.296 -7.540 6.961 1.00 0.00 H new ATOM 0 HB2 GLU A 3 10.650 -6.375 8.626 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.674 -7.395 7.634 1.00 0.00 H new ATOM 0 HG2 GLU A 3 11.434 -4.675 6.557 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.061 -4.690 8.193 1.00 0.00 H new ATOM 49 N GLY A 4 9.153 -4.649 5.557 1.00 0.00 N ATOM 50 CA GLY A 4 8.362 -3.436 5.439 1.00 0.00 C ATOM 51 C GLY A 4 6.884 -3.671 5.687 1.00 0.00 C ATOM 52 O GLY A 4 6.232 -2.888 6.379 1.00 0.00 O ATOM 0 H GLY A 4 9.793 -4.819 4.781 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.732 -2.696 6.149 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.496 -3.016 4.442 1.00 0.00 H new ATOM 56 N LYS A 5 6.352 -4.751 5.122 1.00 0.00 N ATOM 57 CA LYS A 5 4.942 -5.080 5.290 1.00 0.00 C ATOM 58 C LYS A 5 4.601 -5.272 6.763 1.00 0.00 C ATOM 59 O LYS A 5 3.509 -4.916 7.206 1.00 0.00 O ATOM 60 CB LYS A 5 4.589 -6.347 4.509 1.00 0.00 C ATOM 61 CG LYS A 5 3.116 -6.719 4.594 1.00 0.00 C ATOM 62 CD LYS A 5 2.915 -8.088 5.226 1.00 0.00 C ATOM 63 CE LYS A 5 3.404 -8.119 6.667 1.00 0.00 C ATOM 64 NZ LYS A 5 2.597 -7.273 7.543 1.00 0.00 N ATOM 0 H LYS A 5 6.875 -5.411 4.546 1.00 0.00 H new ATOM 0 HA LYS A 5 4.356 -4.247 4.901 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.861 -6.207 3.463 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.188 -7.176 4.886 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.584 -5.968 5.178 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.681 -6.713 3.595 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.858 -8.352 5.194 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.449 -8.840 4.644 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.381 -9.145 7.034 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.443 -7.790 6.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.704 -7.591 8.527 1.00 0.00 H new ATOM 76 N PHE A 6 5.543 -5.840 7.515 1.00 0.00 N ATOM 77 CA PHE A 6 5.353 -6.088 8.945 1.00 0.00 C ATOM 78 C PHE A 6 4.644 -4.918 9.623 1.00 0.00 C ATOM 79 O PHE A 6 3.550 -5.072 10.165 1.00 0.00 O ATOM 80 CB PHE A 6 6.702 -6.339 9.621 1.00 0.00 C ATOM 81 CG PHE A 6 6.590 -7.054 10.938 1.00 0.00 C ATOM 82 CD1 PHE A 6 5.776 -8.167 11.071 1.00 0.00 C ATOM 83 CD2 PHE A 6 7.301 -6.612 12.043 1.00 0.00 C ATOM 84 CE1 PHE A 6 5.672 -8.827 12.281 1.00 0.00 C ATOM 85 CE2 PHE A 6 7.201 -7.268 13.256 1.00 0.00 C ATOM 86 CZ PHE A 6 6.385 -8.376 13.375 1.00 0.00 C ATOM 0 H PHE A 6 6.450 -6.139 7.156 1.00 0.00 H new ATOM 0 HA PHE A 6 4.725 -6.973 9.049 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.331 -6.925 8.951 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.204 -5.384 9.777 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.216 -8.523 10.219 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.940 -5.746 11.955 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.034 -9.694 12.371 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.760 -6.914 14.110 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.304 -8.889 14.322 1.00 0.00 H new ATOM 96 N THR A 7 5.274 -3.750 9.582 1.00 0.00 N ATOM 97 CA THR A 7 4.702 -2.555 10.187 1.00 0.00 C ATOM 98 C THR A 7 3.584 -1.979 9.324 1.00 0.00 C ATOM 99 O THR A 7 2.710 -1.266 9.819 1.00 0.00 O ATOM 100 CB THR A 7 5.774 -1.471 10.409 1.00 0.00 C ATOM 101 OG1 THR A 7 6.999 -2.074 10.840 1.00 0.00 O ATOM 102 CG2 THR A 7 5.313 -0.454 11.443 1.00 0.00 C ATOM 0 H THR A 7 6.180 -3.606 9.136 1.00 0.00 H new ATOM 0 HA THR A 7 4.292 -2.855 11.151 1.00 0.00 H new ATOM 0 HB THR A 7 5.936 -0.955 9.463 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.676 -1.378 10.977 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.087 0.300 11.582 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.397 0.025 11.098 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.124 -0.959 12.391 1.00 0.00 H new ATOM 110 N SER A 8 3.615 -2.291 8.031 1.00 0.00 N ATOM 111 CA SER A 8 2.603 -1.802 7.101 1.00 0.00 C ATOM 112 C SER A 8 1.201 -2.197 7.557 1.00 0.00 C ATOM 113 O SER A 8 0.314 -1.350 7.672 1.00 0.00 O ATOM 114 CB SER A 8 2.866 -2.347 5.696 1.00 0.00 C ATOM 115 OG SER A 8 2.284 -1.516 4.708 1.00 0.00 O ATOM 0 H SER A 8 4.330 -2.880 7.604 1.00 0.00 H new ATOM 0 HA SER A 8 2.664 -0.714 7.081 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.940 -2.420 5.527 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.460 -3.355 5.612 1.00 0.00 H new ATOM 0 HG SER A 8 2.468 -1.886 3.819 1.00 0.00 H new ATOM 121 N GLU A 9 1.006 -3.488 7.813 1.00 0.00 N ATOM 122 CA GLU A 9 -0.290 -3.992 8.253 1.00 0.00 C ATOM 123 C GLU A 9 -0.483 -3.774 9.751 1.00 0.00 C ATOM 124 O GLU A 9 -1.597 -3.520 10.210 1.00 0.00 O ATOM 125 CB GLU A 9 -0.432 -5.478 7.913 1.00 0.00 C ATOM 126 CG GLU A 9 0.613 -6.361 8.576 1.00 0.00 C ATOM 127 CD GLU A 9 1.270 -7.320 7.602 1.00 0.00 C ATOM 128 OE1 GLU A 9 0.757 -8.409 7.344 1.00 0.00 O ATOM 0 H GLU A 9 1.728 -4.203 7.723 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.063 -3.435 7.724 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.424 -5.817 8.213 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.366 -5.602 6.832 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.378 -5.732 9.033 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.146 -6.929 9.380 1.00 0.00 H new ATOM 135 N PHE A 10 0.606 -3.867 10.509 1.00 0.00 N ATOM 136 CA PHE A 10 0.546 -3.671 11.955 1.00 0.00 C ATOM 137 C PHE A 10 -0.035 -2.300 12.283 1.00 0.00 C ATOM 138 O PHE A 10 -1.090 -2.193 12.909 1.00 0.00 O ATOM 139 CB PHE A 10 1.941 -3.809 12.571 1.00 0.00 C ATOM 140 CG PHE A 10 2.102 -5.034 13.427 1.00 0.00 C ATOM 141 CD1 PHE A 10 1.621 -6.262 13.000 1.00 0.00 C ATOM 142 CD2 PHE A 10 2.734 -4.957 14.657 1.00 0.00 C ATOM 143 CE1 PHE A 10 1.768 -7.390 13.785 1.00 0.00 C ATOM 144 CE2 PHE A 10 2.884 -6.082 15.446 1.00 0.00 C ATOM 145 CZ PHE A 10 2.400 -7.299 15.010 1.00 0.00 C ATOM 0 H PHE A 10 1.537 -4.076 10.148 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.103 -4.438 12.378 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.681 -3.835 11.771 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.152 -2.925 13.173 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.126 -6.338 12.043 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.114 -4.007 15.004 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.389 -8.341 13.441 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.379 -6.009 16.403 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.515 -8.179 15.626 1.00 0.00 H new HETATM 155 C PH8 A 11 -0.303 0.736 10.790 1.00 0.00 C HETATM 156 N PH8 A 11 0.659 -1.256 11.847 1.00 0.00 N HETATM 157 O PH8 A 11 -1.171 1.608 10.813 1.00 0.00 O HETATM 158 CA PH8 A 11 0.216 0.112 12.082 1.00 0.00 C HETATM 159 CB PH8 A 11 1.363 0.954 12.645 1.00 0.00 C HETATM 160 CG PH8 A 11 0.737 1.062 16.009 1.00 0.00 C HETATM 161 CI PH8 A 11 0.913 1.992 13.661 1.00 0.00 C HETATM 162 CJ PH8 A 11 1.589 1.788 15.008 1.00 0.00 C HETATM 163 CZ PH8 A 11 -0.840 -0.283 17.862 1.00 0.00 C HETATM 164 CD1 PH8 A 11 0.375 -0.259 15.801 1.00 0.00 C HETATM 165 CD2 PH8 A 11 0.298 1.701 17.158 1.00 0.00 C HETATM 166 CE1 PH8 A 11 -0.409 -0.930 16.721 1.00 0.00 C HETATM 167 CE2 PH8 A 11 -0.486 1.035 18.081 1.00 0.00 C HETATM 181 N NH2 A 12 0.224 0.276 9.659 1.00 0.00 N TER 184 NH2 A 12