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 H2 : A 3 DSG N : A 2 TRP C :(H bumps) 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 13 LME H2 : A 13 LME N : A 12 DSN 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 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= -0.0553 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 2 -0.172 -8.903 -2.542 1.00 0.00 N ATOM 2 CA TRP A 2 0.936 -8.921 -1.550 1.00 0.00 C ATOM 3 C TRP A 2 1.888 -7.719 -1.839 1.00 0.00 C ATOM 4 O TRP A 2 1.887 -7.223 -2.970 1.00 0.00 O ATOM 5 CB TRP A 2 1.580 -10.336 -1.396 1.00 0.00 C ATOM 6 CG TRP A 2 1.544 -10.957 0.011 1.00 0.00 C ATOM 7 CD1 TRP A 2 0.628 -11.944 0.441 1.00 0.00 C ATOM 8 CD2 TRP A 2 2.420 -10.785 1.069 1.00 0.00 C ATOM 9 NE1 TRP A 2 0.908 -12.386 1.746 1.00 0.00 N ATOM 10 CE2 TRP A 2 2.028 -11.660 2.113 1.00 0.00 C ATOM 11 CE3 TRP A 2 3.581 -9.979 1.204 1.00 0.00 C ATOM 12 CZ2 TRP A 2 2.792 -11.733 3.304 1.00 0.00 C ATOM 13 CZ3 TRP A 2 4.303 -10.051 2.396 1.00 0.00 C ATOM 14 CH2 TRP A 2 3.942 -10.949 3.409 1.00 0.00 C ATOM 0 HA TRP A 2 0.564 -8.756 -0.539 1.00 0.00 H new ATOM 0 HB2 TRP A 2 1.076 -11.017 -2.082 1.00 0.00 H new ATOM 0 HB3 TRP A 2 2.620 -10.274 -1.715 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.189 -12.314 -0.161 1.00 0.00 H new ATOM 0 HE1 TRP A 2 0.403 -13.081 2.295 1.00 0.00 H new ATOM 0 HE3 TRP A 2 3.898 -9.326 0.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 2.491 -12.382 4.113 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 5.155 -9.403 2.540 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.565 -11.036 4.287 1.00 0.00 H new HETATM 25 N DSG A 3 2.741 -7.226 -0.915 1.00 0.00 N HETATM 26 CA DSG A 3 3.479 -5.937 -0.973 1.00 0.00 C HETATM 27 C DSG A 3 3.362 -4.978 0.252 1.00 0.00 C HETATM 28 O DSG A 3 2.861 -5.403 1.295 1.00 0.00 O HETATM 29 CB DSG A 3 4.951 -6.253 -1.393 1.00 0.00 C HETATM 30 CG DSG A 3 5.604 -7.475 -0.712 1.00 0.00 C HETATM 31 OD1 DSG A 3 6.266 -8.289 -1.354 1.00 0.00 O HETATM 32 ND2 DSG A 3 5.431 -7.638 0.591 1.00 0.00 N HETATM 0 HD22 DSG A 3 5.852 -8.437 1.065 1.00 0.00 H new HETATM 0 HD21 DSG A 3 4.877 -6.965 1.120 1.00 0.00 H new HETATM 0 HB3 DSG A 3 4.974 -6.408 -2.472 1.00 0.00 H new HETATM 0 HB2 DSG A 3 5.563 -5.376 -1.184 1.00 0.00 H new HETATM 0 HA DSG A 3 2.979 -5.323 -1.723 1.00 0.00 H new ATOM 39 N ASP A 4 3.843 -3.716 0.217 1.00 0.00 N ATOM 40 CA ASP A 4 3.760 -2.735 1.333 1.00 0.00 C ATOM 41 C ASP A 4 2.264 -2.369 1.580 1.00 0.00 C ATOM 42 O ASP A 4 1.564 -3.139 2.240 1.00 0.00 O ATOM 43 CB ASP A 4 4.691 -1.520 1.032 1.00 0.00 C ATOM 44 CG ASP A 4 4.191 -0.131 1.468 1.00 0.00 C ATOM 45 OD1 ASP A 4 3.999 0.103 2.681 1.00 0.00 O ATOM 46 OD2 ASP A 4 3.976 0.725 0.582 1.00 0.00 O ATOM 0 H ASP A 4 4.312 -3.337 -0.606 1.00 0.00 H new ATOM 0 HA ASP A 4 4.126 -3.158 2.269 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.651 -1.701 1.515 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.875 -1.492 -0.042 1.00 0.00 H new ATOM 51 N THR A 5 1.695 -1.283 1.016 1.00 0.00 N ATOM 52 CA THR A 5 0.369 -0.709 1.379 1.00 0.00 C ATOM 53 C THR A 5 0.494 0.554 2.283 1.00 0.00 C ATOM 54 O THR A 5 0.170 0.503 3.471 1.00 0.00 O ATOM 55 CB THR A 5 -0.649 -0.645 0.179 1.00 0.00 C ATOM 56 OG1 THR A 5 -2.008 -0.787 0.702 1.00 0.00 O ATOM 57 CG2 THR A 5 -0.656 0.676 -0.612 1.00 0.00 C ATOM 0 H THR A 5 2.155 -0.760 0.271 1.00 0.00 H new ATOM 0 HA THR A 5 -0.129 -1.425 2.033 1.00 0.00 H new ATOM 0 HB THR A 5 -0.331 -1.443 -0.492 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.391 0.615 -1.415 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.915 1.498 0.055 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.332 0.851 -1.037 1.00 0.00 H new ATOM 64 N GLY A 6 0.980 1.716 1.793 1.00 0.00 N ATOM 65 CA GLY A 6 0.773 3.063 2.392 1.00 0.00 C ATOM 66 C GLY A 6 2.154 3.763 2.576 1.00 0.00 C ATOM 67 O GLY A 6 2.739 3.641 3.656 1.00 0.00 O ATOM 0 H GLY A 6 1.545 1.749 0.944 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.130 3.665 1.749 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.267 2.972 3.353 1.00 0.00 H new HETATM 71 N ORN A 7 2.748 4.460 1.587 1.00 0.00 N HETATM 72 CA ORN A 7 3.834 5.462 1.755 1.00 0.00 C HETATM 73 CB ORN A 7 4.572 5.575 0.388 1.00 0.00 C HETATM 74 CG ORN A 7 4.508 4.335 -0.539 1.00 0.00 C HETATM 75 CD ORN A 7 3.461 4.478 -1.657 1.00 0.00 C HETATM 76 NE ORN A 7 2.876 3.174 -2.016 1.00 0.00 N HETATM 77 C ORN A 7 3.289 6.841 2.236 1.00 0.00 C HETATM 78 O ORN A 7 2.179 7.210 1.843 1.00 0.00 O HETATM 0 HG3 ORN A 7 5.489 4.170 -0.985 1.00 0.00 H new HETATM 0 HG2 ORN A 7 4.277 3.453 0.058 1.00 0.00 H new HETATM 0 HE2 ORN A 7 2.165 3.117 -2.745 1.00 0.00 H new HETATM 0 HE1 ORN A 7 3.182 2.328 -1.535 1.00 0.00 H new HETATM 0 HD3 ORN A 7 2.671 5.156 -1.333 1.00 0.00 H new HETATM 0 HD2 ORN A 7 3.924 4.925 -2.536 1.00 0.00 H new HETATM 0 HB3 ORN A 7 4.159 6.426 -0.153 1.00 0.00 H new HETATM 0 HB2 ORN A 7 5.620 5.800 0.584 1.00 0.00 H new HETATM 0 HA ORN A 7 4.525 5.139 2.533 1.00 0.00 H new HETATM 0 H ORN A 7 2.614 3.999 0.687 1.00 0.00 H new ATOM 90 N ASP A 8 4.038 7.691 2.968 1.00 0.00 N ATOM 91 CA ASP A 8 3.514 8.821 3.781 1.00 0.00 C ATOM 92 C ASP A 8 3.547 10.127 2.929 1.00 0.00 C ATOM 93 O ASP A 8 4.578 10.802 2.920 1.00 0.00 O ATOM 94 CB ASP A 8 4.312 8.892 5.117 1.00 0.00 C ATOM 95 CG ASP A 8 3.849 9.958 6.120 1.00 0.00 C ATOM 96 OD1 ASP A 8 3.998 11.163 5.818 1.00 0.00 O ATOM 97 OD2 ASP A 8 3.351 9.606 7.212 1.00 0.00 O ATOM 0 H ASP A 8 5.054 7.613 3.015 1.00 0.00 H new ATOM 0 HA ASP A 8 2.470 8.676 4.058 1.00 0.00 H new ATOM 0 HB2 ASP A 8 4.258 7.917 5.602 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.361 9.074 4.882 1.00 0.00 H new HETATM 102 N DAL A 9 2.466 10.575 2.257 1.00 0.00 N HETATM 103 CA DAL A 9 2.477 11.646 1.223 1.00 0.00 C HETATM 104 CB DAL A 9 2.721 13.115 1.641 1.00 0.00 C HETATM 105 C DAL A 9 1.399 11.426 0.119 1.00 0.00 C HETATM 106 O DAL A 9 0.291 11.949 0.257 1.00 0.00 O HETATM 0 HB3 DAL A 9 1.945 13.428 2.339 1.00 0.00 H new HETATM 0 HB2 DAL A 9 3.696 13.200 2.121 1.00 0.00 H new HETATM 0 HB1 DAL A 9 2.694 13.754 0.758 1.00 0.00 H new HETATM 0 HA DAL A 9 3.451 11.485 0.761 1.00 0.00 H new ATOM 112 N ASP A 10 1.632 10.682 -0.985 1.00 0.00 N ATOM 113 CA ASP A 10 0.966 10.870 -2.303 1.00 0.00 C ATOM 114 C ASP A 10 0.003 9.676 -2.583 1.00 0.00 C ATOM 115 O ASP A 10 -1.077 9.924 -3.149 1.00 0.00 O ATOM 116 CB ASP A 10 2.054 11.099 -3.396 1.00 0.00 C ATOM 117 CG ASP A 10 1.801 12.281 -4.346 1.00 0.00 C ATOM 118 OD1 ASP A 10 1.324 13.345 -3.894 1.00 0.00 O ATOM 119 OD2 ASP A 10 2.095 12.144 -5.554 1.00 0.00 O ATOM 0 H ASP A 10 2.304 9.914 -0.989 1.00 0.00 H new ATOM 0 HA ASP A 10 0.336 11.760 -2.309 1.00 0.00 H new ATOM 0 HB2 ASP A 10 3.014 11.252 -2.902 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.143 10.190 -3.991 1.00 0.00 H new ATOM 124 N GLY A 11 0.237 8.404 -2.202 1.00 0.00 N ATOM 125 CA GLY A 11 -0.819 7.393 -1.905 1.00 0.00 C ATOM 126 C GLY A 11 -0.338 6.484 -0.736 1.00 0.00 C ATOM 127 O GLY A 11 0.851 6.540 -0.401 1.00 0.00 O ATOM 0 H GLY A 11 1.181 8.035 -2.087 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.751 7.890 -1.636 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.023 6.791 -2.790 1.00 0.00 H new HETATM 131 N DSN A 12 -1.128 5.555 -0.158 1.00 0.00 N HETATM 132 CA DSN A 12 -2.596 5.397 -0.355 1.00 0.00 C HETATM 133 C DSN A 12 -3.105 4.022 0.175 1.00 0.00 C HETATM 134 O DSN A 12 -2.421 3.429 1.021 1.00 0.00 O HETATM 135 CB DSN A 12 -3.347 6.754 -0.254 1.00 0.00 C HETATM 136 OG DSN A 12 -4.729 6.547 0.002 1.00 0.00 O HETATM 0 HG DSN A 12 -5.184 7.413 0.064 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -2.911 7.358 0.542 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -3.224 7.313 -1.182 1.00 0.00 H new HETATM 0 HA DSN A 12 -2.930 5.212 -1.376 1.00 0.00 H new HETATM 0 H DSN A 12 -0.589 4.808 0.279 1.00 0.00 H new HETATM 142 N LME A 13 -4.287 3.486 -0.187 1.00 0.00 N HETATM 143 CA LME A 13 -5.010 2.360 0.449 1.00 0.00 C HETATM 144 CB LME A 13 -6.536 2.635 0.787 1.00 0.00 C HETATM 145 C1 LME A 13 -7.034 1.841 2.029 1.00 0.00 C HETATM 146 CG LME A 13 -6.887 4.141 1.033 1.00 0.00 C HETATM 147 CD LME A 13 -7.954 4.422 2.109 1.00 0.00 C HETATM 148 OE1 LME A 13 -9.119 4.691 1.740 1.00 0.00 O HETATM 149 OE2 LME A 13 -7.622 4.397 3.314 1.00 0.00 O HETATM 150 C LME A 13 -4.591 0.934 -0.065 1.00 0.00 C HETATM 151 O LME A 13 -4.043 0.852 -1.163 1.00 0.00 O HETATM 0 HG3 LME A 13 -5.973 4.665 1.311 1.00 0.00 H new HETATM 0 HG2 LME A 13 -7.227 4.572 0.092 1.00 0.00 H new HETATM 0 HE2 LME A 13 -8.398 4.615 3.872 1.00 0.00 H new HETATM 0 HB LME A 13 -7.044 2.297 -0.116 1.00 0.00 H new HETATM 0 HA LME A 13 -4.622 2.310 1.466 1.00 0.00 H new HETATM 0 H13 LME A 13 -6.922 0.772 1.846 1.00 0.00 H new HETATM 0 H12 LME A 13 -6.445 2.124 2.902 1.00 0.00 H new HETATM 0 H11 LME A 13 -8.084 2.070 2.210 1.00 0.00 H new HETATM 160 C KYN A 14 -2.992 -1.403 -0.065 1.00 0.00 C HETATM 161 N KYN A 14 -4.962 -0.161 0.633 1.00 0.00 N HETATM 162 C1 KYN A 14 -3.466 -3.333 2.353 1.00 0.00 C HETATM 163 N1 KYN A 14 -0.774 -4.547 3.060 1.00 0.00 N HETATM 164 O2 KYN A 14 -3.189 -3.900 1.290 1.00 0.00 O HETATM 165 CA KYN A 14 -4.334 -1.507 0.696 1.00 0.00 C HETATM 166 CB KYN A 14 -4.243 -1.998 2.171 1.00 0.00 C HETATM 167 CG KYN A 14 -1.757 -4.508 3.963 1.00 0.00 C HETATM 168 CZ KYN A 14 -3.698 -4.529 5.973 1.00 0.00 C HETATM 169 CD1 KYN A 14 -1.476 -5.052 5.221 1.00 0.00 C HETATM 170 CD2 KYN A 14 -3.045 -3.955 3.691 1.00 0.00 C HETATM 171 CE1 KYN A 14 -2.443 -5.059 6.215 1.00 0.00 C HETATM 172 CE2 KYN A 14 -3.994 -3.985 4.731 1.00 0.00 C HETATM 173 O KYN A 14 -2.832 -1.820 -1.220 1.00 0.00 O HETATM 0 HN1A KYN A 14 -0.924 -4.165 2.126 1.00 0.00 H new HETATM 0 HZ KYN A 14 -4.454 -4.539 6.758 1.00 0.00 H new HETATM 0 HN1 KYN A 14 0.127 -4.959 3.304 1.00 0.00 H new HETATM 0 HE2 KYN A 14 -4.987 -3.570 4.556 1.00 0.00 H new HETATM 0 HE1 KYN A 14 -2.213 -5.484 7.192 1.00 0.00 H new HETATM 0 HD1 KYN A 14 -0.491 -5.473 5.421 1.00 0.00 H new HETATM 0 HBA KYN A 14 -5.252 -2.122 2.564 1.00 0.00 H new HETATM 0 HB KYN A 14 -3.761 -1.226 2.770 1.00 0.00 H new HETATM 0 HA KYN A 14 -4.928 -2.281 0.210 1.00 0.00 H new HETATM 0 H2 KYN A 14 -5.866 0.001 1.076 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 -1.238 -8.080 -2.546 1.00 0.00 C HETATM 186 O1 DKA A 1 -1.537 -7.481 -1.509 1.00 0.00 O HETATM 187 C2 DKA A 1 -2.156 -7.917 -3.796 1.00 0.00 C HETATM 188 C3 DKA A 1 -3.186 -6.770 -3.745 1.00 0.00 C HETATM 189 C4 DKA A 1 -2.933 -5.668 -4.794 1.00 0.00 C HETATM 190 C5 DKA A 1 -3.428 -6.043 -6.202 1.00 0.00 C HETATM 191 C6 DKA A 1 -3.337 -4.862 -7.186 1.00 0.00 C HETATM 192 C7 DKA A 1 -3.282 -5.314 -8.658 1.00 0.00 C HETATM 193 C8 DKA A 1 -2.542 -4.310 -9.563 1.00 0.00 C HETATM 194 C9 DKA A 1 -1.045 -4.638 -9.720 1.00 0.00 C HETATM 195 C10 DKA A 1 -0.152 -3.393 -9.643 1.00 0.00 C HETATM 0 H103 DKA A 1 -0.426 -2.699 -10.438 1.00 0.00 H new HETATM 0 H102 DKA A 1 -0.286 -2.908 -8.676 1.00 0.00 H new HETATM 0 H101 DKA A 1 0.891 -3.686 -9.760 1.00 0.00 H new HETATM 0 H92 DKA A 1 -0.748 -5.341 -8.942 1.00 0.00 H new HETATM 0 H91 DKA A 1 -0.885 -5.135 -10.677 1.00 0.00 H new HETATM 0 H82 DKA A 1 -3.012 -4.300 -10.546 1.00 0.00 H new HETATM 0 H81 DKA A 1 -2.648 -3.308 -9.148 1.00 0.00 H new HETATM 0 H72 DKA A 1 -2.787 -6.283 -8.718 1.00 0.00 H new HETATM 0 H71 DKA A 1 -4.298 -5.451 -9.029 1.00 0.00 H new HETATM 0 H62 DKA A 1 -4.198 -4.209 -7.043 1.00 0.00 H new HETATM 0 H61 DKA A 1 -2.449 -4.273 -6.958 1.00 0.00 H new HETATM 0 H52 DKA A 1 -2.838 -6.877 -6.582 1.00 0.00 H new HETATM 0 H51 DKA A 1 -4.461 -6.385 -6.143 1.00 0.00 H new HETATM 0 H42 DKA A 1 -3.428 -4.751 -4.474 1.00 0.00 H new HETATM 0 H41 DKA A 1 -1.865 -5.455 -4.837 1.00 0.00 H new HETATM 0 H32 DKA A 1 -4.184 -7.182 -3.896 1.00 0.00 H new HETATM 0 H31 DKA A 1 -3.172 -6.324 -2.751 1.00 0.00 H new HETATM 0 H22 DKA A 1 -1.521 -7.767 -4.669 1.00 0.00 H new HETATM 0 H21 DKA A 1 -2.694 -8.853 -3.949 1.00 0.00 H new