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 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 H2 : 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 166:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 2 -0.097 -8.973 0.479 1.00 0.00 N ATOM 2 CA TRP A 2 1.294 -8.936 -0.053 1.00 0.00 C ATOM 3 C TRP A 2 1.803 -7.463 -0.061 1.00 0.00 C ATOM 4 O TRP A 2 0.977 -6.548 -0.039 1.00 0.00 O ATOM 5 CB TRP A 2 1.473 -9.760 -1.368 1.00 0.00 C ATOM 6 CG TRP A 2 2.560 -9.223 -2.324 1.00 0.00 C ATOM 7 CD1 TRP A 2 2.406 -8.060 -3.114 1.00 0.00 C ATOM 8 CD2 TRP A 2 3.836 -9.684 -2.592 1.00 0.00 C ATOM 9 NE1 TRP A 2 3.552 -7.792 -3.882 1.00 0.00 N ATOM 10 CE2 TRP A 2 4.428 -8.808 -3.542 1.00 0.00 C ATOM 11 CE3 TRP A 2 4.581 -10.762 -2.053 1.00 0.00 C ATOM 12 CZ2 TRP A 2 5.746 -9.043 -4.003 1.00 0.00 C ATOM 13 CZ3 TRP A 2 5.867 -10.997 -2.555 1.00 0.00 C ATOM 14 CH2 TRP A 2 6.447 -10.139 -3.499 1.00 0.00 C ATOM 0 HA TRP A 2 1.967 -9.473 0.616 1.00 0.00 H new ATOM 0 HB2 TRP A 2 1.716 -10.789 -1.105 1.00 0.00 H new ATOM 0 HB3 TRP A 2 0.521 -9.783 -1.899 1.00 0.00 H new ATOM 0 HD1 TRP A 2 1.514 -7.451 -3.126 1.00 0.00 H new ATOM 0 HE1 TRP A 2 3.703 -7.026 -4.538 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.168 -11.387 -1.275 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 6.200 -8.387 -4.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 6.422 -11.856 -2.208 1.00 0.00 H new ATOM 0 HH2 TRP A 2 7.453 -10.329 -3.842 1.00 0.00 H new HETATM 25 N DSG A 3 3.114 -7.158 -0.153 1.00 0.00 N HETATM 26 CA DSG A 3 3.753 -5.924 0.377 1.00 0.00 C HETATM 27 C DSG A 3 3.134 -5.279 1.657 1.00 0.00 C HETATM 28 O DSG A 3 2.421 -5.959 2.395 1.00 0.00 O HETATM 29 CB DSG A 3 5.289 -6.189 0.479 1.00 0.00 C HETATM 30 CG DSG A 3 5.705 -7.590 0.979 1.00 0.00 C HETATM 31 OD1 DSG A 3 6.781 -8.092 0.655 1.00 0.00 O HETATM 32 ND2 DSG A 3 4.869 -8.252 1.763 1.00 0.00 N HETATM 0 HD22 DSG A 3 5.119 -9.179 2.107 1.00 0.00 H new HETATM 0 HD21 DSG A 3 3.975 -7.835 2.023 1.00 0.00 H new HETATM 0 HB3 DSG A 3 5.731 -6.031 -0.505 1.00 0.00 H new HETATM 0 HB2 DSG A 3 5.722 -5.444 1.146 1.00 0.00 H new HETATM 0 HA DSG A 3 3.540 -5.130 -0.339 1.00 0.00 H new HETATM 0 H2 DSG A 3 3.489 -7.609 -0.987 1.00 0.00 H new ATOM 39 N ASP A 4 3.473 -4.021 2.029 1.00 0.00 N ATOM 40 CA ASP A 4 2.755 -3.178 3.024 1.00 0.00 C ATOM 41 C ASP A 4 1.500 -2.546 2.349 1.00 0.00 C ATOM 42 O ASP A 4 0.395 -2.723 2.864 1.00 0.00 O ATOM 43 CB ASP A 4 3.751 -2.150 3.641 1.00 0.00 C ATOM 44 CG ASP A 4 3.717 -2.026 5.171 1.00 0.00 C ATOM 45 OD1 ASP A 4 2.642 -2.275 5.764 1.00 0.00 O ATOM 46 OD2 ASP A 4 4.752 -1.693 5.788 1.00 0.00 O ATOM 0 H ASP A 4 4.283 -3.545 1.632 1.00 0.00 H new ATOM 0 HA ASP A 4 2.380 -3.769 3.860 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.762 -2.425 3.340 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.546 -1.170 3.211 1.00 0.00 H new ATOM 51 N THR A 5 1.576 -1.912 1.161 1.00 0.00 N ATOM 52 CA THR A 5 0.489 -1.132 0.509 1.00 0.00 C ATOM 53 C THR A 5 0.557 0.389 0.852 1.00 0.00 C ATOM 54 O THR A 5 0.059 0.795 1.905 1.00 0.00 O ATOM 55 CB THR A 5 0.243 -1.513 -0.996 1.00 0.00 C ATOM 56 OG1 THR A 5 -0.478 -0.420 -1.642 1.00 0.00 O ATOM 57 CG2 THR A 5 1.520 -1.711 -1.839 1.00 0.00 C ATOM 0 H THR A 5 2.429 -1.926 0.602 1.00 0.00 H new ATOM 0 HA THR A 5 -0.449 -1.448 0.964 1.00 0.00 H new ATOM 0 HB THR A 5 -0.295 -2.460 -0.962 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.245 -1.971 -2.861 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.100 -0.788 -1.843 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.119 -2.514 -1.409 1.00 0.00 H new ATOM 64 N GLY A 6 1.184 1.265 0.035 1.00 0.00 N ATOM 65 CA GLY A 6 1.084 2.748 0.119 1.00 0.00 C ATOM 66 C GLY A 6 2.410 3.319 0.706 1.00 0.00 C ATOM 67 O GLY A 6 2.437 3.659 1.892 1.00 0.00 O ATOM 0 H GLY A 6 1.792 0.956 -0.724 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.899 3.168 -0.870 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.241 3.032 0.749 1.00 0.00 H new HETATM 71 N ORN A 7 3.534 3.422 -0.031 1.00 0.00 N HETATM 72 CA ORN A 7 4.710 4.276 0.283 1.00 0.00 C HETATM 73 CB ORN A 7 5.629 4.279 -0.976 1.00 0.00 C HETATM 74 CG ORN A 7 4.927 4.027 -2.339 1.00 0.00 C HETATM 75 CD ORN A 7 5.022 2.559 -2.790 1.00 0.00 C HETATM 76 NE ORN A 7 3.746 2.086 -3.358 1.00 0.00 N HETATM 77 C ORN A 7 4.291 5.723 0.692 1.00 0.00 C HETATM 78 O ORN A 7 3.281 6.214 0.183 1.00 0.00 O HETATM 0 HG3 ORN A 7 3.878 4.312 -2.262 1.00 0.00 H new HETATM 0 HG2 ORN A 7 5.376 4.667 -3.099 1.00 0.00 H new HETATM 0 HE2 ORN A 7 3.663 1.128 -3.699 1.00 0.00 H new HETATM 0 HE1 ORN A 7 2.946 2.717 -3.410 1.00 0.00 H new HETATM 0 HD3 ORN A 7 5.813 2.456 -3.533 1.00 0.00 H new HETATM 0 HD2 ORN A 7 5.298 1.933 -1.941 1.00 0.00 H new HETATM 0 HB3 ORN A 7 6.138 5.241 -1.026 1.00 0.00 H new HETATM 0 HB2 ORN A 7 6.398 3.518 -0.841 1.00 0.00 H new HETATM 0 HA ORN A 7 5.244 3.873 1.143 1.00 0.00 H new HETATM 0 H ORN A 7 3.459 2.973 -0.944 1.00 0.00 H new ATOM 90 N ASP A 8 5.034 6.471 1.532 1.00 0.00 N ATOM 91 CA ASP A 8 4.592 7.729 2.191 1.00 0.00 C ATOM 92 C ASP A 8 4.459 8.851 1.115 1.00 0.00 C ATOM 93 O ASP A 8 5.225 8.840 0.149 1.00 0.00 O ATOM 94 CB ASP A 8 5.569 8.057 3.359 1.00 0.00 C ATOM 95 CG ASP A 8 5.216 9.289 4.204 1.00 0.00 C ATOM 96 OD1 ASP A 8 4.023 9.503 4.516 1.00 0.00 O ATOM 97 OD2 ASP A 8 6.142 10.051 4.558 1.00 0.00 O ATOM 0 H ASP A 8 5.989 6.213 1.782 1.00 0.00 H new ATOM 0 HA ASP A 8 3.604 7.630 2.642 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.619 7.191 4.019 1.00 0.00 H new ATOM 0 HB3 ASP A 8 6.566 8.200 2.943 1.00 0.00 H new HETATM 102 N DAL A 9 3.585 9.870 1.245 1.00 0.00 N HETATM 103 CA DAL A 9 3.153 10.782 0.150 1.00 0.00 C HETATM 104 CB DAL A 9 4.149 11.809 -0.432 1.00 0.00 C HETATM 105 C DAL A 9 1.688 11.285 0.335 1.00 0.00 C HETATM 106 O DAL A 9 1.496 12.363 0.902 1.00 0.00 O HETATM 0 HB3 DAL A 9 4.481 12.483 0.358 1.00 0.00 H new HETATM 0 HB2 DAL A 9 5.010 11.286 -0.848 1.00 0.00 H new HETATM 0 HB1 DAL A 9 3.660 12.385 -1.218 1.00 0.00 H new HETATM 0 HA DAL A 9 3.160 10.109 -0.707 1.00 0.00 H new ATOM 112 N ASP A 10 0.630 10.598 -0.142 1.00 0.00 N ATOM 113 CA ASP A 10 -0.744 11.142 -0.316 1.00 0.00 C ATOM 114 C ASP A 10 -1.710 10.427 0.677 1.00 0.00 C ATOM 115 O ASP A 10 -2.058 11.030 1.700 1.00 0.00 O ATOM 116 CB ASP A 10 -1.146 11.030 -1.817 1.00 0.00 C ATOM 117 CG ASP A 10 -0.900 12.284 -2.669 1.00 0.00 C ATOM 118 OD1 ASP A 10 -0.607 13.364 -2.111 1.00 0.00 O ATOM 119 OD2 ASP A 10 -0.995 12.186 -3.911 1.00 0.00 O ATOM 0 H ASP A 10 0.704 9.621 -0.427 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.798 12.202 -0.068 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -0.597 10.199 -2.260 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.205 10.778 -1.872 1.00 0.00 H new ATOM 124 N GLY A 11 -2.168 9.174 0.478 1.00 0.00 N ATOM 125 CA GLY A 11 -3.379 8.590 1.121 1.00 0.00 C ATOM 126 C GLY A 11 -2.934 7.505 2.148 1.00 0.00 C ATOM 127 O GLY A 11 -1.956 7.734 2.865 1.00 0.00 O ATOM 0 H GLY A 11 -1.700 8.519 -0.148 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.953 9.370 1.622 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.031 8.150 0.366 1.00 0.00 H new HETATM 131 N DSN A 12 -3.619 6.358 2.328 1.00 0.00 N HETATM 132 CA DSN A 12 -4.501 5.701 1.326 1.00 0.00 C HETATM 133 C DSN A 12 -3.791 4.498 0.628 1.00 0.00 C HETATM 134 O DSN A 12 -2.782 4.022 1.165 1.00 0.00 O HETATM 135 CB DSN A 12 -6.000 5.771 1.734 1.00 0.00 C HETATM 136 OG DSN A 12 -6.833 5.815 0.584 1.00 0.00 O HETATM 0 HG DSN A 12 -7.772 5.857 0.862 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -6.257 4.904 2.342 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -6.174 6.654 2.349 1.00 0.00 H new HETATM 0 HA DSN A 12 -4.660 6.242 0.393 1.00 0.00 H new HETATM 142 N LME A 13 -4.224 3.958 -0.527 1.00 0.00 N HETATM 143 CA LME A 13 -4.077 2.568 -1.019 1.00 0.00 C HETATM 144 CB LME A 13 -5.435 1.761 -1.184 1.00 0.00 C HETATM 145 C1 LME A 13 -5.261 0.229 -0.977 1.00 0.00 C HETATM 146 CG LME A 13 -6.585 2.228 -0.230 1.00 0.00 C HETATM 147 CD LME A 13 -7.573 1.134 0.226 1.00 0.00 C HETATM 148 OE1 LME A 13 -7.293 0.453 1.235 1.00 0.00 O HETATM 149 OE2 LME A 13 -8.638 0.974 -0.413 1.00 0.00 O HETATM 150 C LME A 13 -2.933 2.367 -2.072 1.00 0.00 C HETATM 151 O LME A 13 -2.400 3.348 -2.590 1.00 0.00 O HETATM 0 HG3 LME A 13 -6.135 2.676 0.656 1.00 0.00 H new HETATM 0 HG2 LME A 13 -7.150 3.013 -0.732 1.00 0.00 H new HETATM 0 HE2 LME A 13 -9.050 0.123 -0.155 1.00 0.00 H new HETATM 0 HB LME A 13 -5.718 1.978 -2.214 1.00 0.00 H new HETATM 0 HA LME A 13 -3.656 2.002 -0.188 1.00 0.00 H new HETATM 0 H13 LME A 13 -4.554 -0.159 -1.710 1.00 0.00 H new HETATM 0 H12 LME A 13 -4.883 0.038 0.027 1.00 0.00 H new HETATM 0 H11 LME A 13 -6.224 -0.267 -1.103 1.00 0.00 H new HETATM 160 C KYN A 14 -0.923 -0.547 -2.954 1.00 0.00 C HETATM 161 N KYN A 14 -2.612 1.119 -2.489 1.00 0.00 N HETATM 162 C1 KYN A 14 -1.038 0.881 -6.030 1.00 0.00 C HETATM 163 N1 KYN A 14 0.331 -0.801 -8.156 1.00 0.00 N HETATM 164 O2 KYN A 14 0.116 0.995 -5.607 1.00 0.00 O HETATM 165 CA KYN A 14 -1.544 0.775 -3.466 1.00 0.00 C HETATM 166 CB KYN A 14 -2.112 0.749 -4.914 1.00 0.00 C HETATM 167 CG KYN A 14 -0.627 0.066 -8.492 1.00 0.00 C HETATM 168 CZ KYN A 14 -2.616 1.814 -9.380 1.00 0.00 C HETATM 169 CD1 KYN A 14 -0.950 0.148 -9.850 1.00 0.00 C HETATM 170 CD2 KYN A 14 -1.311 0.880 -7.539 1.00 0.00 C HETATM 171 CE1 KYN A 14 -1.937 1.017 -10.285 1.00 0.00 C HETATM 172 CE2 KYN A 14 -2.308 1.748 -8.029 1.00 0.00 C HETATM 173 O KYN A 14 -0.836 -1.574 -3.633 1.00 0.00 O HETATM 0 HN1A KYN A 14 0.607 -0.902 -7.179 1.00 0.00 H new HETATM 0 HZ KYN A 14 -3.393 2.494 -9.729 1.00 0.00 H new HETATM 0 HN1 KYN A 14 0.787 -1.362 -8.876 1.00 0.00 H new HETATM 0 HE2 KYN A 14 -2.850 2.383 -7.329 1.00 0.00 H new HETATM 0 HE1 KYN A 14 -2.180 1.073 -11.346 1.00 0.00 H new HETATM 0 HD1 KYN A 14 -0.422 -0.476 -10.571 1.00 0.00 H new HETATM 0 HBA KYN A 14 -2.832 1.560 -5.023 1.00 0.00 H new HETATM 0 HB KYN A 14 -2.657 -0.184 -5.060 1.00 0.00 H new HETATM 0 HA KYN A 14 -0.751 1.519 -3.532 1.00 0.00 H new HETATM 0 H KYN A 14 -2.787 0.511 -1.689 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 -0.441 -8.853 1.777 1.00 0.00 C HETATM 186 O1 DKA A 1 0.271 -8.178 2.524 1.00 0.00 O HETATM 187 C2 DKA A 1 -1.759 -9.461 2.344 1.00 0.00 C HETATM 188 C3 DKA A 1 -1.911 -9.455 3.880 1.00 0.00 C HETATM 189 C4 DKA A 1 -0.611 -9.814 4.628 1.00 0.00 C HETATM 190 C5 DKA A 1 -0.853 -10.368 6.043 1.00 0.00 C HETATM 191 C6 DKA A 1 -0.734 -9.279 7.126 1.00 0.00 C HETATM 192 C7 DKA A 1 0.713 -9.082 7.619 1.00 0.00 C HETATM 193 C8 DKA A 1 1.105 -10.083 8.723 1.00 0.00 C HETATM 194 C9 DKA A 1 0.895 -9.521 10.142 1.00 0.00 C HETATM 195 C10 DKA A 1 2.012 -9.921 11.113 1.00 0.00 C HETATM 0 H103 DKA A 1 2.056 -11.007 11.189 1.00 0.00 H new HETATM 0 H102 DKA A 1 2.966 -9.544 10.745 1.00 0.00 H new HETATM 0 H101 DKA A 1 1.809 -9.496 12.096 1.00 0.00 H new HETATM 0 H92 DKA A 1 0.836 -8.434 10.092 1.00 0.00 H new HETATM 0 H91 DKA A 1 -0.060 -9.874 10.530 1.00 0.00 H new HETATM 0 H82 DKA A 1 0.517 -10.993 8.607 1.00 0.00 H new HETATM 0 H81 DKA A 1 2.151 -10.362 8.599 1.00 0.00 H new HETATM 0 H72 DKA A 1 1.397 -9.189 6.777 1.00 0.00 H new HETATM 0 H71 DKA A 1 0.829 -8.066 7.997 1.00 0.00 H new HETATM 0 H62 DKA A 1 -1.109 -8.336 6.729 1.00 0.00 H new HETATM 0 H61 DKA A 1 -1.368 -9.544 7.972 1.00 0.00 H new HETATM 0 H52 DKA A 1 -1.845 -10.817 6.090 1.00 0.00 H new HETATM 0 H51 DKA A 1 -0.134 -11.161 6.248 1.00 0.00 H new HETATM 0 H42 DKA A 1 -0.058 -10.552 4.047 1.00 0.00 H new HETATM 0 H41 DKA A 1 0.017 -8.926 4.696 1.00 0.00 H new HETATM 0 H32 DKA A 1 -2.244 -8.468 4.200 1.00 0.00 H new HETATM 0 H31 DKA A 1 -2.691 -10.162 4.163 1.00 0.00 H new HETATM 0 H22 DKA A 1 -2.599 -8.915 1.915 1.00 0.00 H new HETATM 0 H21 DKA A 1 -1.837 -10.491 1.997 1.00 0.00 H new