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 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= -0.0897 X(o=-0.09,f=-0.09) USER MOD Single : A 1 HIS N :NH3+ 169:sc= -1.47 (180deg=-1.8) USER MOD Single : A 5 LYS NZ :NH3+ 179:sc= -1.83 (180deg=-1.84) USER MOD Single : A 7 THR OG1 : rot -15:sc= 0.898 USER MOD Single : A 8 SER OG : rot 43:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 6.138 -9.166 2.232 1.00 0.00 N ATOM 2 CA HIS A 1 7.397 -9.586 1.562 1.00 0.00 C ATOM 3 C HIS A 1 8.450 -8.484 1.622 1.00 0.00 C ATOM 4 O HIS A 1 9.077 -8.154 0.615 1.00 0.00 O ATOM 5 CB HIS A 1 7.084 -9.941 0.106 1.00 0.00 C ATOM 6 CG HIS A 1 6.135 -8.990 -0.557 1.00 0.00 C ATOM 7 ND1 HIS A 1 4.786 -9.244 -0.690 1.00 0.00 N ATOM 8 CD2 HIS A 1 6.346 -7.778 -1.123 1.00 0.00 C ATOM 9 CE1 HIS A 1 4.208 -8.230 -1.309 1.00 0.00 C ATOM 10 NE2 HIS A 1 5.132 -7.328 -1.582 1.00 0.00 N ATOM 0 H1 HIS A 1 5.385 -9.851 2.017 1.00 0.00 H new ATOM 0 H2 HIS A 1 6.288 -9.128 3.260 1.00 0.00 H new ATOM 0 H3 HIS A 1 5.859 -8.225 1.888 1.00 0.00 H new ATOM 0 HA HIS A 1 7.803 -10.455 2.080 1.00 0.00 H new ATOM 0 HB2 HIS A 1 8.015 -9.965 -0.461 1.00 0.00 H new ATOM 0 HB3 HIS A 1 6.662 -10.945 0.069 1.00 0.00 H new ATOM 0 HD2 HIS A 1 7.292 -7.262 -1.199 1.00 0.00 H new ATOM 0 HE1 HIS A 1 3.158 -8.152 -1.550 1.00 0.00 H new ATOM 0 HE2 HIS A 1 4.971 -6.440 -2.057 1.00 0.00 H new HETATM 21 N AIB A 2 8.643 -7.920 2.812 1.00 0.00 N HETATM 22 CA AIB A 2 9.628 -6.853 3.009 1.00 0.00 C HETATM 23 C AIB A 2 9.632 -6.437 4.483 1.00 0.00 C HETATM 24 O AIB A 2 8.761 -6.841 5.254 1.00 0.00 O HETATM 25 CB1 AIB A 2 9.279 -5.660 2.139 1.00 0.00 C HETATM 26 CB2 AIB A 2 11.007 -7.343 2.601 1.00 0.00 C HETATM 0 H AIB A 2 8.132 -8.182 3.655 1.00 0.00 H new HETATM 0 HB11 AIB A 2 10.016 -4.871 2.291 1.00 0.00 H new HETATM 0 HB12 AIB A 2 9.280 -5.961 1.091 1.00 0.00 H new HETATM 0 HB13 AIB A 2 8.290 -5.290 2.409 1.00 0.00 H new HETATM 0 HB21 AIB A 2 11.735 -6.546 2.750 1.00 0.00 H new HETATM 0 HB22 AIB A 2 11.282 -8.204 3.210 1.00 0.00 H new HETATM 0 HB23 AIB A 2 10.994 -7.632 1.550 1.00 0.00 H new ATOM 34 N GLU A 3 10.616 -5.628 4.864 1.00 0.00 N ATOM 35 CA GLU A 3 10.729 -5.160 6.242 1.00 0.00 C ATOM 36 C GLU A 3 9.597 -4.196 6.584 1.00 0.00 C ATOM 37 O GLU A 3 9.158 -4.118 7.732 1.00 0.00 O ATOM 38 CB GLU A 3 12.082 -4.478 6.462 1.00 0.00 C ATOM 39 CG GLU A 3 12.869 -5.048 7.631 1.00 0.00 C ATOM 40 CD GLU A 3 12.419 -4.489 8.967 1.00 0.00 C ATOM 41 OE1 GLU A 3 11.294 -3.949 9.037 1.00 0.00 O ATOM 42 OE2 GLU A 3 13.190 -4.593 9.945 1.00 0.00 O ATOM 0 H GLU A 3 11.345 -5.283 4.240 1.00 0.00 H new ATOM 0 HA GLU A 3 10.655 -6.025 6.901 1.00 0.00 H new ATOM 0 HB2 GLU A 3 12.678 -4.571 5.554 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.920 -3.413 6.629 1.00 0.00 H new ATOM 0 HG2 GLU A 3 12.762 -6.133 7.641 1.00 0.00 H new ATOM 0 HG3 GLU A 3 13.928 -4.833 7.490 1.00 0.00 H new ATOM 49 N GLY A 4 9.128 -3.462 5.581 1.00 0.00 N ATOM 50 CA GLY A 4 8.052 -2.513 5.796 1.00 0.00 C ATOM 51 C GLY A 4 6.679 -3.155 5.717 1.00 0.00 C ATOM 52 O GLY A 4 5.692 -2.580 6.174 1.00 0.00 O ATOM 0 H GLY A 4 9.474 -3.507 4.623 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.175 -2.047 6.774 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.120 -1.718 5.053 1.00 0.00 H new ATOM 56 N LYS A 5 6.613 -4.350 5.135 1.00 0.00 N ATOM 57 CA LYS A 5 5.347 -5.061 5.001 1.00 0.00 C ATOM 58 C LYS A 5 4.732 -5.342 6.367 1.00 0.00 C ATOM 59 O LYS A 5 3.665 -4.823 6.699 1.00 0.00 O ATOM 60 CB LYS A 5 5.550 -6.377 4.247 1.00 0.00 C ATOM 61 CG LYS A 5 4.330 -6.830 3.454 1.00 0.00 C ATOM 62 CD LYS A 5 3.039 -6.651 4.242 1.00 0.00 C ATOM 63 CE LYS A 5 2.997 -7.553 5.466 1.00 0.00 C ATOM 64 NZ LYS A 5 2.233 -6.954 6.559 1.00 0.00 N ATOM 0 H LYS A 5 7.419 -4.844 4.750 1.00 0.00 H new ATOM 0 HA LYS A 5 4.665 -4.426 4.436 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.394 -6.267 3.566 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.816 -7.156 4.961 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.270 -6.262 2.526 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.445 -7.879 3.179 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.944 -5.611 4.553 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.187 -6.870 3.599 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.553 -8.511 5.196 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.014 -7.756 5.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.214 -7.607 7.368 1.00 0.00 H new ATOM 76 N PHE A 6 5.410 -6.174 7.152 1.00 0.00 N ATOM 77 CA PHE A 6 4.935 -6.539 8.485 1.00 0.00 C ATOM 78 C PHE A 6 4.446 -5.316 9.256 1.00 0.00 C ATOM 79 O PHE A 6 3.472 -5.391 10.004 1.00 0.00 O ATOM 80 CB PHE A 6 6.050 -7.237 9.268 1.00 0.00 C ATOM 81 CG PHE A 6 5.899 -8.730 9.319 1.00 0.00 C ATOM 82 CD1 PHE A 6 4.681 -9.305 9.642 1.00 0.00 C ATOM 83 CD2 PHE A 6 6.976 -9.558 9.046 1.00 0.00 C ATOM 84 CE1 PHE A 6 4.538 -10.679 9.690 1.00 0.00 C ATOM 85 CE2 PHE A 6 6.839 -10.933 9.092 1.00 0.00 C ATOM 86 CZ PHE A 6 5.619 -11.494 9.415 1.00 0.00 C ATOM 0 H PHE A 6 6.293 -6.610 6.888 1.00 0.00 H new ATOM 0 HA PHE A 6 4.094 -7.222 8.365 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.010 -6.992 8.815 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.069 -6.846 10.285 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.833 -8.672 9.859 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.933 -9.125 8.795 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.583 -11.115 9.942 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.685 -11.568 8.876 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.510 -12.568 9.453 1.00 0.00 H new ATOM 96 N THR A 7 5.128 -4.193 9.072 1.00 0.00 N ATOM 97 CA THR A 7 4.761 -2.962 9.756 1.00 0.00 C ATOM 98 C THR A 7 3.661 -2.211 9.012 1.00 0.00 C ATOM 99 O THR A 7 2.944 -1.403 9.601 1.00 0.00 O ATOM 100 CB THR A 7 5.974 -2.031 9.928 1.00 0.00 C ATOM 101 OG1 THR A 7 6.442 -1.593 8.646 1.00 0.00 O ATOM 102 CG2 THR A 7 7.099 -2.739 10.668 1.00 0.00 C ATOM 0 H THR A 7 5.937 -4.110 8.456 1.00 0.00 H new ATOM 0 HA THR A 7 4.390 -3.254 10.738 1.00 0.00 H new ATOM 0 HB THR A 7 5.661 -1.168 10.515 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.058 -2.161 7.946 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.946 -2.061 10.778 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.750 -3.046 11.654 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.409 -3.618 10.103 1.00 0.00 H new ATOM 110 N SER A 8 3.532 -2.477 7.717 1.00 0.00 N ATOM 111 CA SER A 8 2.517 -1.819 6.902 1.00 0.00 C ATOM 112 C SER A 8 1.111 -2.174 7.379 1.00 0.00 C ATOM 113 O SER A 8 0.263 -1.296 7.545 1.00 0.00 O ATOM 114 CB SER A 8 2.680 -2.209 5.432 1.00 0.00 C ATOM 115 OG SER A 8 3.823 -1.594 4.864 1.00 0.00 O ATOM 0 H SER A 8 4.116 -3.142 7.210 1.00 0.00 H new ATOM 0 HA SER A 8 2.653 -0.742 7.005 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.767 -3.292 5.348 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.791 -1.916 4.874 1.00 0.00 H new ATOM 0 HG SER A 8 4.569 -1.640 5.498 1.00 0.00 H new ATOM 121 N GLU A 9 0.867 -3.465 7.590 1.00 0.00 N ATOM 122 CA GLU A 9 -0.444 -3.931 8.036 1.00 0.00 C ATOM 123 C GLU A 9 -0.549 -3.941 9.559 1.00 0.00 C ATOM 124 O GLU A 9 -1.609 -3.654 10.115 1.00 0.00 O ATOM 125 CB GLU A 9 -0.733 -5.329 7.483 1.00 0.00 C ATOM 126 CG GLU A 9 0.298 -6.374 7.882 1.00 0.00 C ATOM 127 CD GLU A 9 0.917 -7.069 6.685 1.00 0.00 C ATOM 128 OE1 GLU A 9 0.261 -7.856 6.003 1.00 0.00 O ATOM 0 H GLU A 9 1.557 -4.205 7.460 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.187 -3.233 7.651 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.715 -5.651 7.830 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.781 -5.276 6.395 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.084 -5.898 8.468 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.173 -7.117 8.525 1.00 0.00 H new ATOM 135 N PHE A 10 0.550 -4.270 10.230 1.00 0.00 N ATOM 136 CA PHE A 10 0.564 -4.311 11.690 1.00 0.00 C ATOM 137 C PHE A 10 0.677 -2.904 12.267 1.00 0.00 C ATOM 138 O PHE A 10 0.195 -2.630 13.367 1.00 0.00 O ATOM 139 CB PHE A 10 1.718 -5.181 12.192 1.00 0.00 C ATOM 140 CG PHE A 10 1.432 -5.864 13.500 1.00 0.00 C ATOM 141 CD1 PHE A 10 0.279 -6.616 13.665 1.00 0.00 C ATOM 142 CD2 PHE A 10 2.314 -5.756 14.563 1.00 0.00 C ATOM 143 CE1 PHE A 10 0.012 -7.247 14.865 1.00 0.00 C ATOM 144 CE2 PHE A 10 2.052 -6.384 15.766 1.00 0.00 C ATOM 145 CZ PHE A 10 0.900 -7.131 15.917 1.00 0.00 C ATOM 0 H PHE A 10 1.438 -4.511 9.790 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.376 -4.749 12.026 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.947 -5.936 11.440 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.608 -4.561 12.302 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.419 -6.710 12.846 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.217 -5.174 14.450 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.890 -7.830 14.980 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.747 -6.291 16.587 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.694 -7.624 16.856 1.00 0.00 H new HETATM 155 C PH8 A 11 1.218 0.329 10.781 1.00 0.00 C HETATM 156 N PH8 A 11 1.312 -2.013 11.512 1.00 0.00 N HETATM 157 O PH8 A 11 1.747 1.440 10.747 1.00 0.00 O HETATM 158 CA PH8 A 11 1.487 -0.630 11.939 1.00 0.00 C HETATM 159 CB PH8 A 11 2.903 -0.416 12.480 1.00 0.00 C HETATM 160 CG PH8 A 11 5.386 -0.266 14.145 1.00 0.00 C HETATM 161 CI PH8 A 11 2.940 0.297 13.822 1.00 0.00 C HETATM 162 CJ PH8 A 11 4.006 -0.286 14.736 1.00 0.00 C HETATM 163 CZ PH8 A 11 7.939 -0.229 13.046 1.00 0.00 C HETATM 164 CD1 PH8 A 11 6.199 -1.387 14.209 1.00 0.00 C HETATM 165 CD2 PH8 A 11 5.870 0.873 13.522 1.00 0.00 C HETATM 166 CE1 PH8 A 11 7.468 -1.371 13.664 1.00 0.00 C HETATM 167 CE2 PH8 A 11 7.139 0.894 12.975 1.00 0.00 C HETATM 181 N NH2 A 12 0.408 -0.111 9.823 1.00 0.00 N TER 184 NH2 A 12