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= -0.144 X(o=-0.14,f=-0.31) USER MOD Single : A 1 HIS N :NH3+ -173:sc= -0.291 (180deg=-0.415) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= -1.17 (180deg=-1.17) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0549 USER MOD Single : A 8 SER OG : rot 39:sc= 0.873 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 9.169 -10.077 0.119 1.00 0.00 N ATOM 2 CA HIS A 1 10.196 -9.943 1.187 1.00 0.00 C ATOM 3 C HIS A 1 10.209 -8.536 1.783 1.00 0.00 C ATOM 4 O HIS A 1 11.047 -8.222 2.628 1.00 0.00 O ATOM 5 CB HIS A 1 11.566 -10.273 0.589 1.00 0.00 C ATOM 6 CG HIS A 1 11.608 -11.589 -0.125 1.00 0.00 C ATOM 7 ND1 HIS A 1 10.980 -12.723 0.346 1.00 0.00 N ATOM 8 CD2 HIS A 1 12.209 -11.949 -1.285 1.00 0.00 C ATOM 9 CE1 HIS A 1 11.192 -13.722 -0.492 1.00 0.00 C ATOM 10 NE2 HIS A 1 11.934 -13.279 -1.489 1.00 0.00 N ATOM 0 H1 HIS A 1 9.106 -11.071 -0.180 1.00 0.00 H new ATOM 0 H2 HIS A 1 8.246 -9.766 0.484 1.00 0.00 H new ATOM 0 H3 HIS A 1 9.436 -9.487 -0.695 1.00 0.00 H new ATOM 0 HA HIS A 1 9.956 -10.635 1.995 1.00 0.00 H new ATOM 0 HB2 HIS A 1 11.849 -9.483 -0.106 1.00 0.00 H new ATOM 0 HB3 HIS A 1 12.309 -10.278 1.386 1.00 0.00 H new ATOM 0 HD2 HIS A 1 12.795 -11.310 -1.929 1.00 0.00 H new ATOM 0 HE1 HIS A 1 10.821 -14.730 -0.380 1.00 0.00 H new ATOM 0 HE2 HIS A 1 12.252 -13.835 -2.283 1.00 0.00 H new HETATM 21 N AIB A 2 9.277 -7.692 1.341 1.00 0.00 N HETATM 22 CA AIB A 2 9.185 -6.317 1.836 1.00 0.00 C HETATM 23 C AIB A 2 8.911 -6.334 3.344 1.00 0.00 C HETATM 24 O AIB A 2 7.761 -6.243 3.774 1.00 0.00 O HETATM 25 CB1 AIB A 2 8.063 -5.591 1.121 1.00 0.00 C HETATM 26 CB2 AIB A 2 10.473 -5.570 1.540 1.00 0.00 C HETATM 0 H AIB A 2 8.575 -7.935 0.642 1.00 0.00 H new HETATM 0 HB11 AIB A 2 7.997 -4.568 1.492 1.00 0.00 H new HETATM 0 HB12 AIB A 2 8.264 -5.577 0.050 1.00 0.00 H new HETATM 0 HB13 AIB A 2 7.120 -6.106 1.307 1.00 0.00 H new HETATM 0 HB21 AIB A 2 10.395 -4.548 1.912 1.00 0.00 H new HETATM 0 HB22 AIB A 2 11.306 -6.072 2.032 1.00 0.00 H new HETATM 0 HB23 AIB A 2 10.644 -5.552 0.464 1.00 0.00 H new ATOM 34 N GLU A 3 9.972 -6.452 4.142 1.00 0.00 N ATOM 35 CA GLU A 3 9.841 -6.483 5.597 1.00 0.00 C ATOM 36 C GLU A 3 8.932 -5.362 6.097 1.00 0.00 C ATOM 37 O GLU A 3 8.289 -5.490 7.139 1.00 0.00 O ATOM 38 CB GLU A 3 11.218 -6.369 6.255 1.00 0.00 C ATOM 39 CG GLU A 3 11.905 -5.036 6.004 1.00 0.00 C ATOM 40 CD GLU A 3 11.786 -4.089 7.182 1.00 0.00 C ATOM 41 OE1 GLU A 3 10.879 -4.290 8.017 1.00 0.00 O ATOM 42 OE2 GLU A 3 12.601 -3.147 7.270 1.00 0.00 O ATOM 0 H GLU A 3 10.932 -6.528 3.805 1.00 0.00 H new ATOM 0 HA GLU A 3 9.388 -7.436 5.871 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.111 -6.516 7.330 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.856 -7.172 5.885 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.959 -5.210 5.787 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.471 -4.568 5.121 1.00 0.00 H new ATOM 49 N GLY A 4 8.883 -4.264 5.348 1.00 0.00 N ATOM 50 CA GLY A 4 8.050 -3.140 5.733 1.00 0.00 C ATOM 51 C GLY A 4 6.598 -3.532 5.935 1.00 0.00 C ATOM 52 O GLY A 4 5.881 -2.903 6.713 1.00 0.00 O ATOM 0 H GLY A 4 9.405 -4.133 4.482 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.437 -2.705 6.655 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.111 -2.368 4.966 1.00 0.00 H new ATOM 56 N LYS A 5 6.165 -4.576 5.233 1.00 0.00 N ATOM 57 CA LYS A 5 4.789 -5.053 5.340 1.00 0.00 C ATOM 58 C LYS A 5 4.435 -5.366 6.790 1.00 0.00 C ATOM 59 O LYS A 5 3.312 -5.122 7.232 1.00 0.00 O ATOM 60 CB LYS A 5 4.590 -6.300 4.467 1.00 0.00 C ATOM 61 CG LYS A 5 3.442 -7.197 4.917 1.00 0.00 C ATOM 62 CD LYS A 5 3.913 -8.237 5.923 1.00 0.00 C ATOM 63 CE LYS A 5 2.799 -8.652 6.872 1.00 0.00 C ATOM 64 NZ LYS A 5 2.277 -7.530 7.653 1.00 0.00 N ATOM 0 H LYS A 5 6.746 -5.107 4.585 1.00 0.00 H new ATOM 0 HA LYS A 5 4.126 -4.263 4.987 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.410 -5.986 3.439 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.512 -6.881 4.466 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.655 -6.588 5.362 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.007 -7.696 4.051 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.284 -9.114 5.392 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.748 -7.835 6.497 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.987 -9.100 6.299 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.172 -9.420 7.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.521 -7.867 8.283 1.00 0.00 H new ATOM 76 N PHE A 6 5.399 -5.915 7.523 1.00 0.00 N ATOM 77 CA PHE A 6 5.192 -6.273 8.923 1.00 0.00 C ATOM 78 C PHE A 6 4.511 -5.140 9.684 1.00 0.00 C ATOM 79 O PHE A 6 3.477 -5.338 10.325 1.00 0.00 O ATOM 80 CB PHE A 6 6.529 -6.612 9.584 1.00 0.00 C ATOM 81 CG PHE A 6 6.433 -7.706 10.609 1.00 0.00 C ATOM 82 CD1 PHE A 6 5.605 -7.568 11.711 1.00 0.00 C ATOM 83 CD2 PHE A 6 7.169 -8.872 10.470 1.00 0.00 C ATOM 84 CE1 PHE A 6 5.514 -8.572 12.657 1.00 0.00 C ATOM 85 CE2 PHE A 6 7.082 -9.879 11.412 1.00 0.00 C ATOM 86 CZ PHE A 6 6.253 -9.729 12.507 1.00 0.00 C ATOM 0 H PHE A 6 6.333 -6.122 7.170 1.00 0.00 H new ATOM 0 HA PHE A 6 4.542 -7.148 8.955 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.241 -6.909 8.814 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.928 -5.715 10.058 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.024 -6.666 11.832 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.818 -8.995 9.616 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.866 -8.452 13.512 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.661 -10.783 11.292 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.183 -10.515 13.244 1.00 0.00 H new ATOM 96 N THR A 7 5.099 -3.954 9.609 1.00 0.00 N ATOM 97 CA THR A 7 4.551 -2.794 10.295 1.00 0.00 C ATOM 98 C THR A 7 3.461 -2.120 9.470 1.00 0.00 C ATOM 99 O THR A 7 2.517 -1.554 10.020 1.00 0.00 O ATOM 100 CB THR A 7 5.651 -1.764 10.627 1.00 0.00 C ATOM 101 OG1 THR A 7 6.926 -2.247 10.186 1.00 0.00 O ATOM 102 CG2 THR A 7 5.703 -1.485 12.122 1.00 0.00 C ATOM 0 H THR A 7 5.953 -3.771 9.082 1.00 0.00 H new ATOM 0 HA THR A 7 4.115 -3.158 11.225 1.00 0.00 H new ATOM 0 HB THR A 7 5.412 -0.836 10.108 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.618 -1.586 10.399 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.486 -0.756 12.329 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.743 -1.089 12.452 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.917 -2.410 12.657 1.00 0.00 H new ATOM 110 N SER A 8 3.590 -2.186 8.147 1.00 0.00 N ATOM 111 CA SER A 8 2.605 -1.582 7.255 1.00 0.00 C ATOM 112 C SER A 8 1.192 -1.986 7.665 1.00 0.00 C ATOM 113 O SER A 8 0.274 -1.164 7.672 1.00 0.00 O ATOM 114 CB SER A 8 2.867 -2.003 5.808 1.00 0.00 C ATOM 115 OG SER A 8 4.181 -1.657 5.405 1.00 0.00 O ATOM 0 H SER A 8 4.364 -2.650 7.671 1.00 0.00 H new ATOM 0 HA SER A 8 2.696 -0.498 7.330 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.724 -3.079 5.708 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.143 -1.523 5.150 1.00 0.00 H new ATOM 0 HG SER A 8 4.801 -1.805 6.149 1.00 0.00 H new ATOM 121 N GLU A 9 1.034 -3.258 8.016 1.00 0.00 N ATOM 122 CA GLU A 9 -0.258 -3.782 8.439 1.00 0.00 C ATOM 123 C GLU A 9 -0.439 -3.620 9.943 1.00 0.00 C ATOM 124 O GLU A 9 -1.521 -3.273 10.414 1.00 0.00 O ATOM 125 CB GLU A 9 -0.384 -5.256 8.054 1.00 0.00 C ATOM 126 CG GLU A 9 0.626 -6.151 8.750 1.00 0.00 C ATOM 127 CD GLU A 9 0.987 -7.368 7.926 1.00 0.00 C ATOM 128 OE1 GLU A 9 0.281 -8.377 7.944 1.00 0.00 O ATOM 0 H GLU A 9 1.787 -3.946 8.016 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.039 -3.215 7.932 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.390 -5.601 8.293 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.262 -5.354 6.975 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.529 -5.578 8.961 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.221 -6.473 9.709 1.00 0.00 H new ATOM 135 N PHE A 10 0.631 -3.869 10.693 1.00 0.00 N ATOM 136 CA PHE A 10 0.590 -3.745 12.146 1.00 0.00 C ATOM 137 C PHE A 10 0.106 -2.357 12.551 1.00 0.00 C ATOM 138 O PHE A 10 -0.779 -2.216 13.395 1.00 0.00 O ATOM 139 CB PHE A 10 1.975 -4.010 12.741 1.00 0.00 C ATOM 140 CG PHE A 10 1.950 -4.306 14.213 1.00 0.00 C ATOM 141 CD1 PHE A 10 1.203 -5.362 14.708 1.00 0.00 C ATOM 142 CD2 PHE A 10 2.675 -3.528 15.102 1.00 0.00 C ATOM 143 CE1 PHE A 10 1.178 -5.637 16.062 1.00 0.00 C ATOM 144 CE2 PHE A 10 2.654 -3.798 16.457 1.00 0.00 C ATOM 145 CZ PHE A 10 1.905 -4.854 16.938 1.00 0.00 C ATOM 0 H PHE A 10 1.535 -4.157 10.319 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.109 -4.486 12.534 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.431 -4.850 12.218 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.610 -3.142 12.564 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.633 -5.978 14.028 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.263 -2.701 14.731 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.591 -6.463 16.435 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.223 -3.184 17.139 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.888 -5.067 17.997 1.00 0.00 H new HETATM 155 C PH8 A 11 -0.331 0.690 11.002 1.00 0.00 C HETATM 156 N PH8 A 11 0.692 -1.336 11.936 1.00 0.00 N HETATM 157 O PH8 A 11 -1.187 1.565 11.134 1.00 0.00 O HETATM 158 CA PH8 A 11 0.323 0.045 12.220 1.00 0.00 C HETATM 159 CB PH8 A 11 1.555 0.850 12.639 1.00 0.00 C HETATM 160 CG PH8 A 11 1.037 0.699 15.574 1.00 0.00 C HETATM 161 CI PH8 A 11 2.483 0.099 13.581 1.00 0.00 C HETATM 162 CJ PH8 A 11 1.749 -0.389 14.820 1.00 0.00 C HETATM 163 CZ PH8 A 11 -0.282 2.709 16.970 1.00 0.00 C HETATM 164 CD1 PH8 A 11 -0.231 0.485 16.090 1.00 0.00 C HETATM 165 CD2 PH8 A 11 1.635 1.934 15.767 1.00 0.00 C HETATM 166 CE1 PH8 A 11 -0.889 1.482 16.784 1.00 0.00 C HETATM 167 CE2 PH8 A 11 0.982 2.935 16.460 1.00 0.00 C HETATM 181 N NH2 A 12 0.070 0.251 9.812 1.00 0.00 N TER 184 NH2 A 12