USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 80 hydrogens (27 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 HCS H2 : A 5 HCS N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 HCS H : A 5 HCS N : A 4 GLY C :(H bumps) USER MOD Single : A 1 HIS :FLIP no HD1:sc= -0.246 F(o=-1.9,f=-0.25) USER MOD Single : A 1 HIS N :NH3+ -106:sc= 0.0295 (180deg=0) 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 5.644 18.269 4.468 1.00 0.00 N ATOM 2 CA HIS A 1 4.705 18.794 5.496 1.00 0.00 C ATOM 3 C HIS A 1 3.265 18.360 5.207 1.00 0.00 C ATOM 4 O HIS A 1 2.888 18.156 4.052 1.00 0.00 O ATOM 5 CB HIS A 1 4.813 20.323 5.520 1.00 0.00 C ATOM 6 CG HIS A 1 4.010 20.973 6.608 1.00 0.00 C ATOM 7 ND1 HIS A 1 3.122 21.995 6.562 1.00 0.00 N flip ATOM 8 CD2 HIS A 1 4.084 20.593 7.933 1.00 0.00 C flip ATOM 9 CE1 HIS A 1 2.682 22.209 7.844 1.00 0.00 C flip ATOM 10 NE2 HIS A 1 3.276 21.352 8.653 1.00 0.00 N flip ATOM 0 H1 HIS A 1 6.200 17.488 4.872 1.00 0.00 H new ATOM 0 H2 HIS A 1 5.104 17.922 3.649 1.00 0.00 H new ATOM 0 H3 HIS A 1 6.285 19.029 4.163 1.00 0.00 H new ATOM 0 HA HIS A 1 4.974 18.387 6.470 1.00 0.00 H new ATOM 0 HB2 HIS A 1 5.860 20.601 5.639 1.00 0.00 H new ATOM 0 HB3 HIS A 1 4.486 20.716 4.557 1.00 0.00 H new ATOM 0 HD2 HIS A 1 4.705 19.799 8.321 1.00 0.00 H new ATOM 0 HE1 HIS A 1 1.964 22.959 8.143 1.00 0.00 H new ATOM 0 HE2 HIS A 1 3.136 21.287 9.661 1.00 0.00 H new HETATM 21 C KCY A 2 0.296 18.681 5.164 1.00 0.00 C HETATM 22 N KCY A 2 2.470 18.220 6.273 1.00 0.00 N HETATM 23 O KCY A 2 -0.678 18.232 4.549 1.00 0.00 O HETATM 24 CA KCY A 2 1.065 17.808 6.165 1.00 0.00 C HETATM 25 CB KCY A 2 0.986 16.321 5.785 1.00 0.00 C HETATM 26 SD KCY A 2 -0.143 13.783 6.164 1.00 0.00 S HETATM 27 CG KCY A 2 -0.208 15.595 6.387 1.00 0.00 C ATOM 34 N GLU A 3 0.731 19.944 5.037 1.00 0.00 N ATOM 35 CA GLU A 3 0.094 20.914 4.147 1.00 0.00 C ATOM 36 C GLU A 3 -0.260 20.305 2.793 1.00 0.00 C ATOM 37 O GLU A 3 0.613 20.029 1.967 1.00 0.00 O ATOM 38 CB GLU A 3 1.005 22.130 3.947 1.00 0.00 C ATOM 39 CG GLU A 3 0.410 23.196 3.036 1.00 0.00 C ATOM 40 CD GLU A 3 1.330 24.389 2.816 1.00 0.00 C ATOM 41 OE1 GLU A 3 2.461 24.392 3.354 1.00 0.00 O ATOM 42 OE2 GLU A 3 0.915 25.325 2.102 1.00 0.00 O ATOM 0 H GLU A 3 1.531 20.316 5.548 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.835 21.227 4.623 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.222 22.574 4.918 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.955 21.797 3.530 1.00 0.00 H new ATOM 0 HG2 GLU A 3 0.173 22.747 2.071 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.529 23.546 3.464 1.00 0.00 H new ATOM 49 N GLY A 4 -1.557 20.108 2.586 1.00 0.00 N ATOM 50 CA GLY A 4 -2.051 19.540 1.342 1.00 0.00 C ATOM 51 C GLY A 4 -2.039 18.025 1.349 1.00 0.00 C ATOM 52 O GLY A 4 -1.651 17.396 0.364 1.00 0.00 O ATOM 0 H GLY A 4 -2.284 20.334 3.265 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.068 19.891 1.165 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.441 19.901 0.514 1.00 0.00 H new HETATM 56 N HCS A 5 -2.462 17.441 2.468 1.00 0.00 N HETATM 57 CA HCS A 5 -2.501 15.991 2.618 1.00 0.00 C HETATM 58 CB HCS A 5 -1.172 15.509 3.205 1.00 0.00 C HETATM 59 CG HCS A 5 -1.011 14.000 3.270 1.00 0.00 C HETATM 60 SD HCS A 5 0.452 13.515 4.239 1.00 0.00 S HETATM 61 C HCS A 5 -3.678 15.583 3.513 1.00 0.00 C HETATM 62 O HCS A 5 -3.535 14.768 4.430 1.00 0.00 O HETATM 0 HG3 HCS A 5 -1.903 13.558 3.714 1.00 0.00 H new HETATM 0 HG2 HCS A 5 -0.926 13.600 2.260 1.00 0.00 H new HETATM 0 HCA HCS A 5 -2.645 15.525 1.643 1.00 0.00 H new HETATM 0 HB3 HCS A 5 -0.358 15.921 2.609 1.00 0.00 H new HETATM 0 HB2 HCS A 5 -1.068 15.915 4.211 1.00 0.00 H new ATOM 69 N PHE A 6 -4.849 16.158 3.227 1.00 0.00 N ATOM 70 CA PHE A 6 -6.065 15.866 3.990 1.00 0.00 C ATOM 71 C PHE A 6 -6.378 14.372 3.961 1.00 0.00 C ATOM 72 O PHE A 6 -6.842 13.810 4.954 1.00 0.00 O ATOM 73 CB PHE A 6 -7.257 16.669 3.450 1.00 0.00 C ATOM 74 CG PHE A 6 -7.212 18.140 3.782 1.00 0.00 C ATOM 75 CD1 PHE A 6 -6.077 18.900 3.531 1.00 0.00 C ATOM 76 CD2 PHE A 6 -8.314 18.763 4.349 1.00 0.00 C ATOM 77 CE1 PHE A 6 -6.043 20.246 3.839 1.00 0.00 C ATOM 78 CE2 PHE A 6 -8.284 20.110 4.660 1.00 0.00 C ATOM 79 CZ PHE A 6 -7.147 20.851 4.404 1.00 0.00 C ATOM 0 H PHE A 6 -4.981 16.830 2.471 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.890 16.163 5.024 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.298 16.553 2.367 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.178 16.245 3.851 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.210 18.432 3.089 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.206 18.189 4.550 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.153 20.824 3.638 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -9.149 20.582 5.103 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.122 21.903 4.646 1.00 0.00 H new ATOM 89 N THR A 7 -6.107 13.731 2.820 1.00 0.00 N ATOM 90 CA THR A 7 -6.345 12.299 2.665 1.00 0.00 C ATOM 91 C THR A 7 -5.123 11.486 3.125 1.00 0.00 C ATOM 92 O THR A 7 -4.756 10.487 2.500 1.00 0.00 O ATOM 93 CB THR A 7 -6.687 11.950 1.196 1.00 0.00 C ATOM 94 OG1 THR A 7 -7.726 12.814 0.720 1.00 0.00 O ATOM 95 CG2 THR A 7 -7.146 10.503 1.062 1.00 0.00 C ATOM 0 H THR A 7 -5.722 14.185 1.991 1.00 0.00 H new ATOM 0 HA THR A 7 -7.196 12.037 3.293 1.00 0.00 H new ATOM 0 HB THR A 7 -5.783 12.086 0.603 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.937 12.590 -0.210 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.378 10.290 0.019 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.352 9.837 1.400 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.036 10.346 1.671 1.00 0.00 H new ATOM 103 N SER A 8 -4.498 11.920 4.227 1.00 0.00 N ATOM 104 CA SER A 8 -3.324 11.238 4.779 1.00 0.00 C ATOM 105 C SER A 8 -3.625 9.767 5.076 1.00 0.00 C ATOM 106 O SER A 8 -2.778 8.897 4.860 1.00 0.00 O ATOM 107 CB SER A 8 -2.855 11.940 6.059 1.00 0.00 C ATOM 108 OG SER A 8 -3.864 11.916 7.058 1.00 0.00 O ATOM 0 H SER A 8 -4.788 12.743 4.754 1.00 0.00 H new ATOM 0 HA SER A 8 -2.532 11.281 4.032 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.956 11.453 6.435 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.588 12.972 5.833 1.00 0.00 H new ATOM 0 HG SER A 8 -3.538 12.369 7.864 1.00 0.00 H new ATOM 114 N ASP A 9 -4.836 9.504 5.576 1.00 0.00 N ATOM 115 CA ASP A 9 -5.270 8.147 5.914 1.00 0.00 C ATOM 116 C ASP A 9 -5.052 7.177 4.749 1.00 0.00 C ATOM 117 O ASP A 9 -4.645 6.033 4.957 1.00 0.00 O ATOM 118 CB ASP A 9 -6.749 8.149 6.320 1.00 0.00 C ATOM 119 CG ASP A 9 -7.013 8.984 7.562 1.00 0.00 C ATOM 120 OD1 ASP A 9 -6.464 8.646 8.633 1.00 0.00 O ATOM 121 OD2 ASP A 9 -7.765 9.976 7.462 1.00 0.00 O ATOM 0 H ASP A 9 -5.538 10.221 5.757 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.663 7.807 6.753 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.348 8.533 5.494 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -7.074 7.124 6.500 1.00 0.00 H new ATOM 126 N PHE A 10 -5.323 7.642 3.527 1.00 0.00 N ATOM 127 CA PHE A 10 -5.154 6.817 2.329 1.00 0.00 C ATOM 128 C PHE A 10 -3.739 6.240 2.246 1.00 0.00 C ATOM 129 O PHE A 10 -3.555 5.087 1.851 1.00 0.00 O ATOM 130 CB PHE A 10 -5.461 7.636 1.069 1.00 0.00 C ATOM 131 CG PHE A 10 -5.287 6.873 -0.218 1.00 0.00 C ATOM 132 CD1 PHE A 10 -5.794 5.589 -0.357 1.00 0.00 C ATOM 133 CD2 PHE A 10 -4.614 7.443 -1.287 1.00 0.00 C ATOM 134 CE1 PHE A 10 -5.631 4.889 -1.538 1.00 0.00 C ATOM 135 CE2 PHE A 10 -4.449 6.747 -2.471 1.00 0.00 C ATOM 136 CZ PHE A 10 -4.957 5.469 -2.596 1.00 0.00 C ATOM 0 H PHE A 10 -5.661 8.586 3.341 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.856 5.986 2.395 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -6.487 8.001 1.127 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.812 8.511 1.051 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -6.322 5.131 0.467 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -4.214 8.442 -1.195 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.030 3.890 -1.634 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.923 7.203 -3.297 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.828 4.924 -3.519 1.00 0.00 H new HETATM 146 C PH8 A 11 -1.101 5.470 3.567 1.00 0.00 C HETATM 147 N PH8 A 11 -2.746 7.049 2.619 1.00 0.00 N HETATM 148 O PH8 A 11 -0.355 4.539 3.266 1.00 0.00 O HETATM 149 CA PH8 A 11 -1.348 6.622 2.588 1.00 0.00 C HETATM 150 CB PH8 A 11 -0.423 7.797 2.922 1.00 0.00 C HETATM 151 CG PH8 A 11 2.580 6.621 0.809 1.00 0.00 C HETATM 152 CI PH8 A 11 1.045 7.525 2.628 1.00 0.00 C HETATM 153 CJ PH8 A 11 1.287 7.320 1.139 1.00 0.00 C HETATM 154 CZ PH8 A 11 4.962 5.330 0.181 1.00 0.00 C HETATM 155 CD1 PH8 A 11 2.736 5.978 -0.409 1.00 0.00 C HETATM 156 CD2 PH8 A 11 3.636 6.607 1.709 1.00 0.00 C HETATM 157 CE1 PH8 A 11 3.919 5.337 -0.724 1.00 0.00 C HETATM 158 CE2 PH8 A 11 4.821 5.966 1.399 1.00 0.00 C HETATM 172 N NH2 A 12 -1.727 5.533 4.742 1.00 0.00 N TER 175 NH2 A 12