USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 hydrogens (64 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 3 DSG H : A 3 DSG N : A 2 TRP C :(H bumps) USER MOD NoAdj-H: A 7 ORN H2 : A 7 ORN N : A 6 GLY C :(H bumps) USER MOD NoAdj-H: A 9 DAL H2 : A 9 DAL N : A 8 ASP C :(H bumps) USER MOD NoAdj-H: A 9 DAL H : A 9 DAL N : A 8 ASP C :(H bumps) USER MOD NoAdj-H: A 12 DSN H2 : A 12 DSN N : A 11 GLY C :(H bumps) USER MOD NoAdj-H: A 12 DSN H : A 12 DSN N : A 11 GLY C :(H bumps) USER MOD NoAdj-H: A 13 LME H : A 13 LME N : A 12 DSN C :(H bumps) USER MOD NoAdj-H: A 14 KYN H2 : A 14 KYN N : A 13 LME C :(H bumps) USER MOD NoAdj-H: A 14 KYN H : A 14 KYN N : A 13 LME C :(H bumps) USER MOD Single : A 12 DSN OG : rot 180:sc= 0 USER MOD Single : A 13 LME OE2 : rot 179:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 2 2.231 -10.024 3.252 1.00 0.00 N ATOM 2 CA TRP A 2 1.856 -10.327 1.843 1.00 0.00 C ATOM 3 C TRP A 2 1.361 -9.014 1.160 1.00 0.00 C ATOM 4 O TRP A 2 0.920 -8.106 1.869 1.00 0.00 O ATOM 5 CB TRP A 2 0.948 -11.593 1.723 1.00 0.00 C ATOM 6 CG TRP A 2 1.477 -12.718 0.813 1.00 0.00 C ATOM 7 CD1 TRP A 2 2.127 -13.891 1.261 1.00 0.00 C ATOM 8 CD2 TRP A 2 1.338 -12.874 -0.555 1.00 0.00 C ATOM 9 NE1 TRP A 2 2.403 -14.771 0.200 1.00 0.00 N ATOM 10 CE2 TRP A 2 1.898 -14.126 -0.916 1.00 0.00 C ATOM 11 CE3 TRP A 2 0.722 -12.053 -1.534 1.00 0.00 C ATOM 12 CZ2 TRP A 2 1.835 -14.571 -2.259 1.00 0.00 C ATOM 13 CZ3 TRP A 2 0.644 -12.526 -2.846 1.00 0.00 C ATOM 14 CH2 TRP A 2 1.178 -13.774 -3.198 1.00 0.00 C ATOM 0 HA TRP A 2 2.724 -10.642 1.263 1.00 0.00 H new ATOM 0 HB2 TRP A 2 0.795 -12.002 2.722 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.029 -11.282 1.353 1.00 0.00 H new ATOM 0 HD1 TRP A 2 2.381 -14.087 2.292 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.869 -15.677 0.243 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.323 -11.085 -1.271 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 2.286 -15.508 -2.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 0.165 -11.921 -3.601 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.079 -14.125 -4.215 1.00 0.00 H new HETATM 25 N DSG A 3 1.295 -8.883 -0.181 1.00 0.00 N HETATM 26 CA DSG A 3 1.111 -7.605 -0.920 1.00 0.00 C HETATM 27 C DSG A 3 1.934 -6.367 -0.445 1.00 0.00 C HETATM 28 O DSG A 3 2.706 -6.487 0.509 1.00 0.00 O HETATM 29 CB DSG A 3 1.248 -7.911 -2.444 1.00 0.00 C HETATM 30 CG DSG A 3 2.354 -8.915 -2.842 1.00 0.00 C HETATM 31 OD1 DSG A 3 2.226 -9.649 -3.822 1.00 0.00 O HETATM 32 ND2 DSG A 3 3.449 -8.974 -2.101 1.00 0.00 N HETATM 0 HD22 DSG A 3 4.194 -9.628 -2.342 1.00 0.00 H new HETATM 0 HD21 DSG A 3 3.548 -8.365 -1.288 1.00 0.00 H new HETATM 0 HB3 DSG A 3 0.293 -8.293 -2.804 1.00 0.00 H new HETATM 0 HB2 DSG A 3 1.433 -6.973 -2.967 1.00 0.00 H new HETATM 0 HA DSG A 3 0.108 -7.250 -0.682 1.00 0.00 H new HETATM 0 H2 DSG A 3 0.774 -9.714 -0.462 1.00 0.00 H new ATOM 39 N ASP A 4 1.866 -5.188 -1.101 1.00 0.00 N ATOM 40 CA ASP A 4 2.936 -4.153 -1.147 1.00 0.00 C ATOM 41 C ASP A 4 2.859 -3.267 0.132 1.00 0.00 C ATOM 42 O ASP A 4 3.400 -3.674 1.167 1.00 0.00 O ATOM 43 CB ASP A 4 2.839 -3.382 -2.499 1.00 0.00 C ATOM 44 CG ASP A 4 3.238 -1.898 -2.514 1.00 0.00 C ATOM 45 OD1 ASP A 4 4.060 -1.456 -1.680 1.00 0.00 O ATOM 46 OD2 ASP A 4 2.746 -1.167 -3.405 1.00 0.00 O ATOM 0 H ASP A 4 1.039 -4.916 -1.633 1.00 0.00 H new ATOM 0 HA ASP A 4 3.932 -4.595 -1.129 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.463 -3.903 -3.226 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.810 -3.455 -2.852 1.00 0.00 H new ATOM 51 N THR A 5 2.248 -2.069 0.150 1.00 0.00 N ATOM 52 CA THR A 5 2.156 -1.127 1.291 1.00 0.00 C ATOM 53 C THR A 5 3.309 -0.074 1.311 1.00 0.00 C ATOM 54 O THR A 5 4.304 -0.267 2.013 1.00 0.00 O ATOM 55 CB THR A 5 0.675 -0.629 1.504 1.00 0.00 C ATOM 56 OG1 THR A 5 0.036 -0.304 0.219 1.00 0.00 O ATOM 57 CG2 THR A 5 -0.269 -1.654 2.163 1.00 0.00 C ATOM 0 H THR A 5 1.776 -1.707 -0.678 1.00 0.00 H new ATOM 0 HA THR A 5 2.363 -1.657 2.220 1.00 0.00 H new ATOM 0 HB THR A 5 0.797 0.232 2.162 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.263 -1.219 2.267 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.327 -2.547 1.541 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.115 -1.921 3.148 1.00 0.00 H new ATOM 64 N GLY A 6 3.289 1.005 0.500 1.00 0.00 N ATOM 65 CA GLY A 6 4.457 1.864 0.161 1.00 0.00 C ATOM 66 C GLY A 6 4.138 3.338 0.556 1.00 0.00 C ATOM 67 O GLY A 6 4.122 3.640 1.752 1.00 0.00 O ATOM 0 H GLY A 6 2.432 1.318 0.044 1.00 0.00 H new ATOM 0 HA2 GLY A 6 5.345 1.517 0.689 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.675 1.799 -0.905 1.00 0.00 H new HETATM 71 N ORN A 7 3.935 4.306 -0.363 1.00 0.00 N HETATM 72 CA ORN A 7 4.115 5.763 -0.131 1.00 0.00 C HETATM 73 CB ORN A 7 3.642 6.504 -1.416 1.00 0.00 C HETATM 74 CG ORN A 7 3.778 5.746 -2.761 1.00 0.00 C HETATM 75 CD ORN A 7 2.477 5.044 -3.187 1.00 0.00 C HETATM 76 NE ORN A 7 1.302 5.904 -2.962 1.00 0.00 N HETATM 77 C ORN A 7 3.344 6.252 1.133 1.00 0.00 C HETATM 78 O ORN A 7 2.330 5.646 1.485 1.00 0.00 O HETATM 0 HG3 ORN A 7 4.078 6.448 -3.539 1.00 0.00 H new HETATM 0 HG2 ORN A 7 4.573 5.006 -2.676 1.00 0.00 H new HETATM 0 HE2 ORN A 7 0.370 5.566 -3.200 1.00 0.00 H new HETATM 0 HE1 ORN A 7 1.421 6.837 -2.568 1.00 0.00 H new HETATM 0 HD3 ORN A 7 2.536 4.775 -4.242 1.00 0.00 H new HETATM 0 HD2 ORN A 7 2.363 4.116 -2.627 1.00 0.00 H new HETATM 0 HB3 ORN A 7 2.594 6.773 -1.284 1.00 0.00 H new HETATM 0 HB2 ORN A 7 4.203 7.435 -1.495 1.00 0.00 H new HETATM 0 HA ORN A 7 5.165 5.981 0.064 1.00 0.00 H new HETATM 0 H ORN A 7 3.558 3.974 -1.251 1.00 0.00 H new ATOM 90 N ASP A 8 3.774 7.295 1.875 1.00 0.00 N ATOM 91 CA ASP A 8 3.015 7.942 2.977 1.00 0.00 C ATOM 92 C ASP A 8 2.959 9.479 2.727 1.00 0.00 C ATOM 93 O ASP A 8 4.012 10.121 2.736 1.00 0.00 O ATOM 94 CB ASP A 8 3.648 7.523 4.338 1.00 0.00 C ATOM 95 CG ASP A 8 2.728 7.625 5.561 1.00 0.00 C ATOM 96 OD1 ASP A 8 1.494 7.757 5.400 1.00 0.00 O ATOM 97 OD2 ASP A 8 3.245 7.568 6.700 1.00 0.00 O ATOM 0 H ASP A 8 4.686 7.726 1.722 1.00 0.00 H new ATOM 0 HA ASP A 8 1.977 7.610 3.011 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.996 6.494 4.254 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.527 8.143 4.515 1.00 0.00 H new HETATM 102 N DAL A 9 1.796 10.133 2.530 1.00 0.00 N HETATM 103 CA DAL A 9 1.662 11.574 2.185 1.00 0.00 C HETATM 104 CB DAL A 9 1.751 12.641 3.298 1.00 0.00 C HETATM 105 C DAL A 9 0.586 11.830 1.084 1.00 0.00 C HETATM 106 O DAL A 9 -0.390 12.528 1.370 1.00 0.00 O HETATM 0 HB3 DAL A 9 0.962 12.469 4.031 1.00 0.00 H new HETATM 0 HB2 DAL A 9 2.722 12.575 3.788 1.00 0.00 H new HETATM 0 HB1 DAL A 9 1.631 13.633 2.862 1.00 0.00 H new HETATM 0 HA DAL A 9 2.636 11.778 1.741 1.00 0.00 H new ATOM 112 N ASP A 10 0.696 11.315 -0.165 1.00 0.00 N ATOM 113 CA ASP A 10 -0.356 11.424 -1.217 1.00 0.00 C ATOM 114 C ASP A 10 -1.372 10.251 -1.053 1.00 0.00 C ATOM 115 O ASP A 10 -2.569 10.490 -1.276 1.00 0.00 O ATOM 116 CB ASP A 10 0.296 11.523 -2.629 1.00 0.00 C ATOM 117 CG ASP A 10 -0.393 12.507 -3.598 1.00 0.00 C ATOM 118 OD1 ASP A 10 -0.029 13.703 -3.624 1.00 0.00 O ATOM 119 OD2 ASP A 10 -1.295 12.065 -4.343 1.00 0.00 O ATOM 0 H ASP A 10 1.523 10.807 -0.478 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.928 12.345 -1.101 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.338 11.822 -2.512 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.298 10.532 -3.082 1.00 0.00 H new ATOM 124 N GLY A 11 -1.015 8.989 -0.737 1.00 0.00 N ATOM 125 CA GLY A 11 -1.963 7.891 -0.387 1.00 0.00 C ATOM 126 C GLY A 11 -2.642 8.221 0.977 1.00 0.00 C ATOM 127 O GLY A 11 -2.120 9.066 1.710 1.00 0.00 O ATOM 0 H GLY A 11 -0.040 8.690 -0.715 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.717 7.782 -1.166 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.432 6.941 -0.323 1.00 0.00 H new HETATM 131 N DSN A 12 -3.704 7.530 1.436 1.00 0.00 N HETATM 132 CA DSN A 12 -4.721 6.830 0.601 1.00 0.00 C HETATM 133 C DSN A 12 -4.456 5.294 0.532 1.00 0.00 C HETATM 134 O DSN A 12 -3.814 4.767 1.448 1.00 0.00 O HETATM 135 CB DSN A 12 -6.111 7.520 0.679 1.00 0.00 C HETATM 136 OG DSN A 12 -6.578 7.858 -0.621 1.00 0.00 O HETATM 0 HG DSN A 12 -7.455 8.290 -0.552 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -6.825 6.856 1.166 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -6.042 8.419 1.291 1.00 0.00 H new HETATM 0 HA DSN A 12 -4.640 6.965 -0.478 1.00 0.00 H new HETATM 142 N LME A 13 -4.987 4.506 -0.422 1.00 0.00 N HETATM 143 CA LME A 13 -4.718 3.074 -0.680 1.00 0.00 C HETATM 144 CB LME A 13 -5.885 2.312 -1.431 1.00 0.00 C HETATM 145 C1 LME A 13 -6.008 0.827 -0.993 1.00 0.00 C HETATM 146 CG LME A 13 -7.293 2.981 -1.257 1.00 0.00 C HETATM 147 CD LME A 13 -7.571 4.333 -1.938 1.00 0.00 C HETATM 148 OE1 LME A 13 -8.416 5.104 -1.429 1.00 0.00 O HETATM 149 OE2 LME A 13 -6.959 4.619 -2.991 1.00 0.00 O HETATM 150 C LME A 13 -3.228 2.727 -1.017 1.00 0.00 C HETATM 151 O LME A 13 -2.440 3.633 -1.292 1.00 0.00 O HETATM 0 HG3 LME A 13 -8.039 2.273 -1.617 1.00 0.00 H new HETATM 0 HG2 LME A 13 -7.465 3.110 -0.188 1.00 0.00 H new HETATM 0 HE2 LME A 13 -7.253 5.497 -3.312 1.00 0.00 H new HETATM 0 HB LME A 13 -5.595 2.370 -2.480 1.00 0.00 H new HETATM 0 HA LME A 13 -4.779 2.576 0.288 1.00 0.00 H new HETATM 0 H2 LME A 13 -5.868 4.922 -0.723 1.00 0.00 H new HETATM 0 H13 LME A 13 -5.075 0.306 -1.209 1.00 0.00 H new HETATM 0 H12 LME A 13 -6.212 0.779 0.077 1.00 0.00 H new HETATM 0 H11 LME A 13 -6.823 0.353 -1.539 1.00 0.00 H new HETATM 160 C KYN A 14 -0.958 0.685 0.195 1.00 0.00 C HETATM 161 N KYN A 14 -2.836 1.435 -1.127 1.00 0.00 N HETATM 162 C1 KYN A 14 0.019 -0.073 -3.138 1.00 0.00 C HETATM 163 N1 KYN A 14 1.966 0.736 -5.357 1.00 0.00 N HETATM 164 O2 KYN A 14 0.915 0.560 -2.582 1.00 0.00 O HETATM 165 CA KYN A 14 -1.424 0.985 -1.250 1.00 0.00 C HETATM 166 CB KYN A 14 -1.285 -0.179 -2.271 1.00 0.00 C HETATM 167 CG KYN A 14 1.118 -0.281 -5.528 1.00 0.00 C HETATM 168 CZ KYN A 14 -0.597 -2.418 -6.084 1.00 0.00 C HETATM 169 CD1 KYN A 14 1.174 -0.941 -6.761 1.00 0.00 C HETATM 170 CD2 KYN A 14 0.184 -0.694 -4.532 1.00 0.00 C HETATM 171 CE1 KYN A 14 0.322 -2.001 -7.031 1.00 0.00 C HETATM 172 CE2 KYN A 14 -0.665 -1.777 -4.856 1.00 0.00 C HETATM 173 O KYN A 14 -1.408 1.278 1.184 1.00 0.00 O HETATM 0 HN1A KYN A 14 1.970 1.254 -4.478 1.00 0.00 H new HETATM 0 HZ KYN A 14 -1.267 -3.250 -6.303 1.00 0.00 H new HETATM 0 HN1 KYN A 14 2.609 0.995 -6.105 1.00 0.00 H new HETATM 0 HE2 KYN A 14 -1.393 -2.118 -4.120 1.00 0.00 H new HETATM 0 HE1 KYN A 14 0.376 -2.509 -7.994 1.00 0.00 H new HETATM 0 HD1 KYN A 14 1.893 -0.619 -7.515 1.00 0.00 H new HETATM 0 HBA KYN A 14 -2.154 -0.185 -2.929 1.00 0.00 H new HETATM 0 HB KYN A 14 -1.284 -1.128 -1.735 1.00 0.00 H new HETATM 0 HA KYN A 14 -0.764 1.741 -1.675 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 3.263 -9.265 3.665 1.00 0.00 C HETATM 186 O1 DKA A 1 3.804 -8.502 2.859 1.00 0.00 O HETATM 187 C2 DKA A 1 3.856 -9.382 5.102 1.00 0.00 C HETATM 188 C3 DKA A 1 5.244 -8.744 5.328 1.00 0.00 C HETATM 189 C4 DKA A 1 5.491 -8.311 6.788 1.00 0.00 C HETATM 190 C5 DKA A 1 6.684 -7.354 6.945 1.00 0.00 C HETATM 191 C6 DKA A 1 8.021 -8.105 7.093 1.00 0.00 C HETATM 192 C7 DKA A 1 8.529 -8.690 5.761 1.00 0.00 C HETATM 193 C8 DKA A 1 10.066 -8.773 5.696 1.00 0.00 C HETATM 194 C9 DKA A 1 10.718 -8.879 7.087 1.00 0.00 C HETATM 195 C10 DKA A 1 12.076 -9.588 7.055 1.00 0.00 C HETATM 0 H103 DKA A 1 11.949 -10.600 6.670 1.00 0.00 H new HETATM 0 H102 DKA A 1 12.759 -9.037 6.409 1.00 0.00 H new HETATM 0 H101 DKA A 1 12.487 -9.633 8.064 1.00 0.00 H new HETATM 0 H92 DKA A 1 10.846 -7.879 7.500 1.00 0.00 H new HETATM 0 H91 DKA A 1 10.048 -9.418 7.757 1.00 0.00 H new HETATM 0 H82 DKA A 1 10.353 -9.638 5.098 1.00 0.00 H new HETATM 0 H81 DKA A 1 10.452 -7.890 5.186 1.00 0.00 H new HETATM 0 H72 DKA A 1 8.109 -9.686 5.623 1.00 0.00 H new HETATM 0 H71 DKA A 1 8.167 -8.075 4.937 1.00 0.00 H new HETATM 0 H62 DKA A 1 8.772 -7.425 7.495 1.00 0.00 H new HETATM 0 H61 DKA A 1 7.901 -8.912 7.816 1.00 0.00 H new HETATM 0 H52 DKA A 1 6.734 -6.695 6.079 1.00 0.00 H new HETATM 0 H51 DKA A 1 6.527 -6.721 7.818 1.00 0.00 H new HETATM 0 H42 DKA A 1 4.593 -7.828 7.173 1.00 0.00 H new HETATM 0 H41 DKA A 1 5.662 -9.198 7.399 1.00 0.00 H new HETATM 0 H32 DKA A 1 6.015 -9.456 5.033 1.00 0.00 H new HETATM 0 H31 DKA A 1 5.346 -7.876 4.677 1.00 0.00 H new HETATM 0 H22 DKA A 1 3.153 -8.926 5.799 1.00 0.00 H new HETATM 0 H21 DKA A 1 3.920 -10.439 5.360 1.00 0.00 H new