USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=2 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 Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (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 4.921 22.217 6.615 1.00 0.00 N ATOM 2 CA HIS A 1 5.057 22.187 5.131 1.00 0.00 C ATOM 3 C HIS A 1 4.213 21.073 4.498 1.00 0.00 C ATOM 4 O HIS A 1 3.684 21.244 3.396 1.00 0.00 O ATOM 5 CB HIS A 1 6.538 22.009 4.775 1.00 0.00 C ATOM 6 CG HIS A 1 6.806 22.054 3.300 1.00 0.00 C ATOM 7 ND1 HIS A 1 6.481 23.136 2.507 1.00 0.00 N ATOM 8 CD2 HIS A 1 7.370 21.141 2.474 1.00 0.00 C ATOM 9 CE1 HIS A 1 6.831 22.885 1.258 1.00 0.00 C ATOM 10 NE2 HIS A 1 7.373 21.682 1.212 1.00 0.00 N ATOM 0 H1 HIS A 1 5.507 22.984 7.002 1.00 0.00 H new ATOM 0 H2 HIS A 1 3.926 22.380 6.869 1.00 0.00 H new ATOM 0 H3 HIS A 1 5.235 21.308 7.011 1.00 0.00 H new ATOM 0 HA HIS A 1 4.685 23.129 4.729 1.00 0.00 H new ATOM 0 HB2 HIS A 1 7.118 22.790 5.266 1.00 0.00 H new ATOM 0 HB3 HIS A 1 6.887 21.055 5.171 1.00 0.00 H new ATOM 0 HD2 HIS A 1 7.747 20.169 2.755 1.00 0.00 H new ATOM 0 HE1 HIS A 1 6.697 23.550 0.418 1.00 0.00 H new ATOM 0 HE2 HIS A 1 7.736 21.228 0.374 1.00 0.00 H new HETATM 21 C KCY A 2 1.843 19.187 4.426 1.00 0.00 C HETATM 22 N KCY A 2 4.087 19.939 5.200 1.00 0.00 N HETATM 23 O KCY A 2 1.127 18.467 3.722 1.00 0.00 O HETATM 24 CA KCY A 2 3.304 18.795 4.715 1.00 0.00 C HETATM 25 CB KCY A 2 3.986 18.202 3.470 1.00 0.00 C HETATM 26 SD KCY A 2 2.812 15.744 4.146 1.00 0.00 S HETATM 27 CG KCY A 2 3.303 16.970 2.887 1.00 0.00 C ATOM 34 N GLU A 3 1.404 20.317 5.007 1.00 0.00 N ATOM 35 CA GLU A 3 0.032 20.809 4.846 1.00 0.00 C ATOM 36 C GLU A 3 -0.462 20.622 3.417 1.00 0.00 C ATOM 37 O GLU A 3 -0.080 21.365 2.507 1.00 0.00 O ATOM 38 CB GLU A 3 -0.054 22.288 5.241 1.00 0.00 C ATOM 39 CG GLU A 3 0.295 22.556 6.697 1.00 0.00 C ATOM 40 CD GLU A 3 0.255 24.033 7.047 1.00 0.00 C ATOM 41 OE1 GLU A 3 1.014 24.812 6.430 1.00 0.00 O ATOM 42 OE2 GLU A 3 -0.534 24.411 7.939 1.00 0.00 O ATOM 0 H GLU A 3 1.989 20.909 5.597 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.609 20.224 5.505 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.617 22.864 4.604 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.064 22.648 5.047 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.401 22.016 7.339 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.290 22.164 6.906 1.00 0.00 H new ATOM 49 N GLY A 4 -1.301 19.608 3.235 1.00 0.00 N ATOM 50 CA GLY A 4 -1.839 19.302 1.922 1.00 0.00 C ATOM 51 C GLY A 4 -2.259 17.848 1.786 1.00 0.00 C ATOM 52 O GLY A 4 -3.173 17.535 1.022 1.00 0.00 O ATOM 0 H GLY A 4 -1.620 18.988 3.980 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.698 19.944 1.727 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.090 19.532 1.164 1.00 0.00 H new HETATM 56 N HCS A 5 -1.580 16.960 2.520 1.00 0.00 N HETATM 57 CA HCS A 5 -1.867 15.524 2.480 1.00 0.00 C HETATM 58 CB HCS A 5 -0.682 14.739 3.054 1.00 0.00 C HETATM 59 CG HCS A 5 0.594 14.898 2.240 1.00 0.00 C HETATM 60 SD HCS A 5 2.069 14.197 3.055 1.00 0.00 S HETATM 61 C HCS A 5 -3.157 15.190 3.241 1.00 0.00 C HETATM 62 O HCS A 5 -3.140 14.444 4.223 1.00 0.00 O HETATM 0 HG3 HCS A 5 0.460 14.416 1.272 1.00 0.00 H new HETATM 0 HG2 HCS A 5 0.764 15.957 2.048 1.00 0.00 H new HETATM 0 HCA HCS A 5 -2.016 15.234 1.440 1.00 0.00 H new HETATM 0 HB3 HCS A 5 -0.497 15.069 4.076 1.00 0.00 H new HETATM 0 HB2 HCS A 5 -0.944 13.682 3.103 1.00 0.00 H new HETATM 0 H HCS A 5 -0.691 17.292 2.894 1.00 0.00 H new ATOM 69 N PHE A 6 -4.276 15.748 2.772 1.00 0.00 N ATOM 70 CA PHE A 6 -5.579 15.520 3.393 1.00 0.00 C ATOM 71 C PHE A 6 -5.917 14.031 3.446 1.00 0.00 C ATOM 72 O PHE A 6 -6.264 13.504 4.505 1.00 0.00 O ATOM 73 CB PHE A 6 -6.662 16.261 2.612 1.00 0.00 C ATOM 74 CG PHE A 6 -8.042 16.081 3.184 1.00 0.00 C ATOM 75 CD1 PHE A 6 -8.482 16.884 4.224 1.00 0.00 C ATOM 76 CD2 PHE A 6 -8.891 15.101 2.693 1.00 0.00 C ATOM 77 CE1 PHE A 6 -9.744 16.717 4.759 1.00 0.00 C ATOM 78 CE2 PHE A 6 -10.155 14.930 3.224 1.00 0.00 C ATOM 79 CZ PHE A 6 -10.582 15.739 4.259 1.00 0.00 C ATOM 0 H PHE A 6 -4.303 16.364 1.959 1.00 0.00 H new ATOM 0 HA PHE A 6 -5.535 15.898 4.415 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -6.421 17.324 2.591 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.657 15.913 1.579 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -7.831 17.649 4.621 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.560 14.464 1.886 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -10.076 17.351 5.568 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -10.808 14.165 2.831 1.00 0.00 H new ATOM 0 HZ PHE A 6 -11.569 15.607 4.677 1.00 0.00 H new ATOM 89 N THR A 7 -5.811 13.359 2.299 1.00 0.00 N ATOM 90 CA THR A 7 -6.100 11.931 2.218 1.00 0.00 C ATOM 91 C THR A 7 -4.868 11.087 2.560 1.00 0.00 C ATOM 92 O THR A 7 -4.642 10.040 1.956 1.00 0.00 O ATOM 93 CB THR A 7 -6.607 11.538 0.813 1.00 0.00 C ATOM 94 OG1 THR A 7 -5.655 11.941 -0.182 1.00 0.00 O ATOM 95 CG2 THR A 7 -7.958 12.177 0.523 1.00 0.00 C ATOM 0 H THR A 7 -5.527 13.782 1.415 1.00 0.00 H new ATOM 0 HA THR A 7 -6.882 11.730 2.950 1.00 0.00 H new ATOM 0 HB THR A 7 -6.725 10.455 0.784 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.983 11.687 -1.070 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.293 11.885 -0.472 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.685 11.843 1.263 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.865 13.262 0.570 1.00 0.00 H new ATOM 103 N SER A 8 -4.073 11.538 3.536 1.00 0.00 N ATOM 104 CA SER A 8 -2.878 10.800 3.943 1.00 0.00 C ATOM 105 C SER A 8 -3.259 9.432 4.506 1.00 0.00 C ATOM 106 O SER A 8 -2.603 8.429 4.218 1.00 0.00 O ATOM 107 CB SER A 8 -2.078 11.592 4.980 1.00 0.00 C ATOM 108 OG SER A 8 -0.832 10.970 5.247 1.00 0.00 O ATOM 0 H SER A 8 -4.235 12.402 4.053 1.00 0.00 H new ATOM 0 HA SER A 8 -2.254 10.655 3.062 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.911 12.607 4.618 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.653 11.673 5.903 1.00 0.00 H new ATOM 0 HG SER A 8 -0.339 11.496 5.911 1.00 0.00 H new ATOM 114 N ASP A 9 -4.331 9.393 5.303 1.00 0.00 N ATOM 115 CA ASP A 9 -4.802 8.140 5.894 1.00 0.00 C ATOM 116 C ASP A 9 -5.805 7.429 4.980 1.00 0.00 C ATOM 117 O ASP A 9 -6.683 6.707 5.458 1.00 0.00 O ATOM 118 CB ASP A 9 -5.433 8.390 7.271 1.00 0.00 C ATOM 119 CG ASP A 9 -4.427 8.830 8.326 1.00 0.00 C ATOM 120 OD1 ASP A 9 -3.227 8.965 8.001 1.00 0.00 O ATOM 121 OD2 ASP A 9 -4.845 9.040 9.484 1.00 0.00 O ATOM 0 H ASP A 9 -4.886 10.212 5.552 1.00 0.00 H new ATOM 0 HA ASP A 9 -3.934 7.492 6.015 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -6.205 9.153 7.175 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.926 7.478 7.608 1.00 0.00 H new ATOM 126 N PHE A 10 -5.663 7.616 3.666 1.00 0.00 N ATOM 127 CA PHE A 10 -6.551 6.968 2.704 1.00 0.00 C ATOM 128 C PHE A 10 -6.308 5.459 2.709 1.00 0.00 C ATOM 129 O PHE A 10 -7.244 4.666 2.603 1.00 0.00 O ATOM 130 CB PHE A 10 -6.340 7.542 1.296 1.00 0.00 C ATOM 131 CG PHE A 10 -5.145 6.983 0.567 1.00 0.00 C ATOM 132 CD1 PHE A 10 -3.858 7.413 0.862 1.00 0.00 C ATOM 133 CD2 PHE A 10 -5.315 6.015 -0.408 1.00 0.00 C ATOM 134 CE1 PHE A 10 -2.768 6.888 0.192 1.00 0.00 C ATOM 135 CE2 PHE A 10 -4.230 5.488 -1.080 1.00 0.00 C ATOM 136 CZ PHE A 10 -2.955 5.925 -0.780 1.00 0.00 C ATOM 0 H PHE A 10 -4.945 8.208 3.247 1.00 0.00 H new ATOM 0 HA PHE A 10 -7.583 7.162 2.996 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.234 7.352 0.702 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.231 8.624 1.371 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.707 8.165 1.622 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.309 5.667 -0.646 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -1.772 7.231 0.429 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.378 4.735 -1.840 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.105 5.514 -1.305 1.00 0.00 H new HETATM 146 C PH8 A 11 -4.753 3.072 4.285 1.00 0.00 C HETATM 147 N PH8 A 11 -5.036 5.077 2.841 1.00 0.00 N HETATM 148 O PH8 A 11 -4.181 2.018 4.564 1.00 0.00 O HETATM 149 CA PH8 A 11 -4.644 3.672 2.873 1.00 0.00 C HETATM 150 CB PH8 A 11 -3.215 3.507 2.323 1.00 0.00 C HETATM 151 CG PH8 A 11 -0.822 5.060 4.938 1.00 0.00 C HETATM 152 CI PH8 A 11 -2.193 4.499 2.879 1.00 0.00 C HETATM 153 CJ PH8 A 11 -2.059 4.400 4.393 1.00 0.00 C HETATM 154 CZ PH8 A 11 1.466 6.285 5.938 1.00 0.00 C HETATM 155 CD1 PH8 A 11 0.436 4.561 4.636 1.00 0.00 C HETATM 156 CD2 PH8 A 11 -0.917 6.181 5.749 1.00 0.00 C HETATM 157 CE1 PH8 A 11 1.574 5.168 5.131 1.00 0.00 C HETATM 158 CE2 PH8 A 11 0.218 6.791 6.248 1.00 0.00 C HETATM 172 N NH2 A 12 -5.501 3.726 5.181 1.00 0.00 N TER 175 NH2 A 12