USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, 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 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 0.928 -7.550 3.987 1.00 0.00 N ATOM 2 CA TRP A 2 0.633 -8.361 2.773 1.00 0.00 C ATOM 3 C TRP A 2 1.229 -7.642 1.522 1.00 0.00 C ATOM 4 O TRP A 2 1.276 -6.407 1.533 1.00 0.00 O ATOM 5 CB TRP A 2 -0.856 -8.819 2.681 1.00 0.00 C ATOM 6 CG TRP A 2 -1.393 -8.996 1.246 1.00 0.00 C ATOM 7 CD1 TRP A 2 -1.715 -7.923 0.383 1.00 0.00 C ATOM 8 CD2 TRP A 2 -1.689 -10.144 0.533 1.00 0.00 C ATOM 9 NE1 TRP A 2 -2.216 -8.374 -0.849 1.00 0.00 N ATOM 10 CE2 TRP A 2 -2.192 -9.754 -0.737 1.00 0.00 C ATOM 11 CE3 TRP A 2 -1.510 -11.515 0.843 1.00 0.00 C ATOM 12 CZ2 TRP A 2 -2.595 -10.736 -1.673 1.00 0.00 C ATOM 13 CZ3 TRP A 2 -1.939 -12.467 -0.086 1.00 0.00 C ATOM 14 CH2 TRP A 2 -2.478 -12.083 -1.322 1.00 0.00 C ATOM 0 HA TRP A 2 1.140 -9.324 2.834 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.964 -9.764 3.213 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.478 -8.089 3.199 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -1.591 -6.882 0.640 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -2.526 -7.814 -1.643 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.053 -11.817 1.774 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -2.985 -10.450 -2.639 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.854 -13.517 0.152 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -2.809 -12.842 -2.015 1.00 0.00 H new HETATM 25 N DSG A 3 1.653 -8.302 0.419 1.00 0.00 N HETATM 26 CA DSG A 3 2.677 -7.862 -0.568 1.00 0.00 C HETATM 27 C DSG A 3 3.297 -6.440 -0.378 1.00 0.00 C HETATM 28 O DSG A 3 4.458 -6.333 0.018 1.00 0.00 O HETATM 29 CB DSG A 3 3.727 -9.011 -0.686 1.00 0.00 C HETATM 30 CG DSG A 3 3.846 -9.879 0.597 1.00 0.00 C HETATM 31 OD1 DSG A 3 4.084 -11.083 0.560 1.00 0.00 O HETATM 32 ND2 DSG A 3 3.654 -9.265 1.758 1.00 0.00 N HETATM 0 HD22 DSG A 3 3.721 -9.790 2.630 1.00 0.00 H new HETATM 0 HD21 DSG A 3 3.439 -8.268 1.778 1.00 0.00 H new HETATM 0 HB3 DSG A 3 3.458 -9.653 -1.525 1.00 0.00 H new HETATM 0 HB2 DSG A 3 4.702 -8.579 -0.914 1.00 0.00 H new HETATM 0 HA DSG A 3 2.166 -7.699 -1.517 1.00 0.00 H new HETATM 0 H2 DSG A 3 1.223 -9.223 0.332 1.00 0.00 H new ATOM 39 N ASP A 4 2.546 -5.334 -0.567 1.00 0.00 N ATOM 40 CA ASP A 4 3.010 -3.976 -0.982 1.00 0.00 C ATOM 41 C ASP A 4 2.717 -2.935 0.142 1.00 0.00 C ATOM 42 O ASP A 4 3.489 -2.895 1.113 1.00 0.00 O ATOM 43 CB ASP A 4 2.382 -3.692 -2.388 1.00 0.00 C ATOM 44 CG ASP A 4 2.172 -2.233 -2.800 1.00 0.00 C ATOM 45 OD1 ASP A 4 3.087 -1.399 -2.610 1.00 0.00 O ATOM 46 OD2 ASP A 4 1.088 -1.913 -3.334 1.00 0.00 O ATOM 0 H ASP A 4 1.536 -5.358 -0.427 1.00 0.00 H new ATOM 0 HA ASP A 4 4.091 -3.904 -1.103 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.017 -4.163 -3.139 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.415 -4.193 -2.429 1.00 0.00 H new ATOM 51 N THR A 5 1.711 -2.042 0.090 1.00 0.00 N ATOM 52 CA THR A 5 1.320 -1.064 1.138 1.00 0.00 C ATOM 53 C THR A 5 2.251 0.181 1.228 1.00 0.00 C ATOM 54 O THR A 5 2.718 0.520 2.326 1.00 0.00 O ATOM 55 CB THR A 5 -0.246 -0.828 1.161 1.00 0.00 C ATOM 56 OG1 THR A 5 -0.612 0.069 0.074 1.00 0.00 O ATOM 57 CG2 THR A 5 -1.112 -2.099 0.987 1.00 0.00 C ATOM 0 H THR A 5 1.110 -1.975 -0.731 1.00 0.00 H new ATOM 0 HA THR A 5 1.517 -1.511 2.113 1.00 0.00 H new ATOM 0 HB THR A 5 -0.448 -0.426 2.154 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.167 -1.827 1.018 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.885 -2.566 0.028 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.895 -2.801 1.792 1.00 0.00 H new ATOM 64 N GLY A 6 2.472 0.988 0.168 1.00 0.00 N ATOM 65 CA GLY A 6 3.541 2.020 0.089 1.00 0.00 C ATOM 66 C GLY A 6 3.161 3.104 -0.962 1.00 0.00 C ATOM 67 O GLY A 6 2.169 2.918 -1.673 1.00 0.00 O ATOM 0 H GLY A 6 1.903 0.943 -0.677 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.683 2.483 1.065 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.488 1.554 -0.184 1.00 0.00 H new HETATM 71 N ORN A 7 3.902 4.212 -1.150 1.00 0.00 N HETATM 72 CA ORN A 7 4.753 4.925 -0.157 1.00 0.00 C HETATM 73 CB ORN A 7 6.072 5.275 -0.912 1.00 0.00 C HETATM 74 CG ORN A 7 6.706 4.127 -1.731 1.00 0.00 C HETATM 75 CD ORN A 7 8.035 4.529 -2.396 1.00 0.00 C HETATM 76 NE ORN A 7 8.127 5.988 -2.580 1.00 0.00 N HETATM 77 C ORN A 7 4.040 6.187 0.419 1.00 0.00 C HETATM 78 O ORN A 7 3.281 6.821 -0.325 1.00 0.00 O HETATM 0 HG3 ORN A 7 6.877 3.272 -1.077 1.00 0.00 H new HETATM 0 HG2 ORN A 7 6.004 3.805 -2.500 1.00 0.00 H new HETATM 0 HE2 ORN A 7 8.957 6.396 -3.010 1.00 0.00 H new HETATM 0 HE1 ORN A 7 7.361 6.590 -2.277 1.00 0.00 H new HETATM 0 HD3 ORN A 7 8.868 4.185 -1.783 1.00 0.00 H new HETATM 0 HD2 ORN A 7 8.124 4.033 -3.362 1.00 0.00 H new HETATM 0 HB3 ORN A 7 5.872 6.109 -1.585 1.00 0.00 H new HETATM 0 HB2 ORN A 7 6.804 5.623 -0.183 1.00 0.00 H new HETATM 0 HA ORN A 7 4.957 4.305 0.716 1.00 0.00 H new HETATM 0 H ORN A 7 4.246 4.056 -2.098 1.00 0.00 H new ATOM 90 N ASP A 8 4.239 6.638 1.672 1.00 0.00 N ATOM 91 CA ASP A 8 3.319 7.540 2.421 1.00 0.00 C ATOM 92 C ASP A 8 3.642 9.021 2.055 1.00 0.00 C ATOM 93 O ASP A 8 4.812 9.335 1.828 1.00 0.00 O ATOM 94 CB ASP A 8 3.414 7.207 3.939 1.00 0.00 C ATOM 95 CG ASP A 8 2.431 7.953 4.851 1.00 0.00 C ATOM 96 OD1 ASP A 8 1.263 7.526 4.981 1.00 0.00 O ATOM 97 OD2 ASP A 8 2.834 8.972 5.454 1.00 0.00 O ATOM 0 H ASP A 8 5.065 6.383 2.214 1.00 0.00 H new ATOM 0 HA ASP A 8 2.277 7.386 2.141 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.257 6.136 4.067 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.428 7.423 4.276 1.00 0.00 H new HETATM 102 N DAL A 9 2.703 9.988 2.098 1.00 0.00 N HETATM 103 CA DAL A 9 2.848 11.359 1.538 1.00 0.00 C HETATM 104 CB DAL A 9 3.938 12.306 2.093 1.00 0.00 C HETATM 105 C DAL A 9 1.473 12.023 1.217 1.00 0.00 C HETATM 106 O DAL A 9 1.074 12.937 1.941 1.00 0.00 O HETATM 0 HB3 DAL A 9 3.769 12.471 3.157 1.00 0.00 H new HETATM 0 HB2 DAL A 9 4.920 11.856 1.947 1.00 0.00 H new HETATM 0 HB1 DAL A 9 3.894 13.259 1.566 1.00 0.00 H new HETATM 0 HA DAL A 9 3.340 11.150 0.588 1.00 0.00 H new ATOM 112 N ASP A 10 0.702 11.623 0.187 1.00 0.00 N ATOM 113 CA ASP A 10 -0.769 11.828 0.074 1.00 0.00 C ATOM 114 C ASP A 10 -1.509 10.681 0.828 1.00 0.00 C ATOM 115 O ASP A 10 -2.345 10.976 1.685 1.00 0.00 O ATOM 116 CB ASP A 10 -1.134 11.964 -1.435 1.00 0.00 C ATOM 117 CG ASP A 10 -1.327 10.657 -2.216 1.00 0.00 C ATOM 118 OD1 ASP A 10 -0.322 10.115 -2.727 1.00 0.00 O ATOM 119 OD2 ASP A 10 -2.473 10.171 -2.334 1.00 0.00 O ATOM 0 H ASP A 10 1.091 11.132 -0.618 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.096 12.750 0.554 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.053 12.546 -1.512 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.349 12.541 -1.925 1.00 0.00 H new ATOM 124 N GLY A 11 -1.347 9.385 0.490 1.00 0.00 N ATOM 125 CA GLY A 11 -1.759 8.219 1.315 1.00 0.00 C ATOM 126 C GLY A 11 -2.928 7.473 0.601 1.00 0.00 C ATOM 127 O GLY A 11 -2.937 7.425 -0.630 1.00 0.00 O ATOM 0 H GLY A 11 -0.913 9.107 -0.390 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.915 7.544 1.459 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.074 8.551 2.304 1.00 0.00 H new HETATM 131 N DSN A 12 -3.984 6.985 1.283 1.00 0.00 N HETATM 132 CA DSN A 12 -5.047 6.110 0.714 1.00 0.00 C HETATM 133 C DSN A 12 -4.499 4.696 0.352 1.00 0.00 C HETATM 134 O DSN A 12 -3.429 4.334 0.853 1.00 0.00 O HETATM 135 CB DSN A 12 -6.445 6.428 1.314 1.00 0.00 C HETATM 136 OG DSN A 12 -6.645 5.716 2.528 1.00 0.00 O HETATM 0 HG DSN A 12 -7.530 5.931 2.891 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -6.533 7.499 1.496 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -7.223 6.162 0.598 1.00 0.00 H new HETATM 0 HA DSN A 12 -5.362 6.329 -0.306 1.00 0.00 H new HETATM 142 N LME A 13 -5.141 3.855 -0.482 1.00 0.00 N HETATM 143 CA LME A 13 -4.752 2.470 -0.837 1.00 0.00 C HETATM 144 CB LME A 13 -5.947 1.562 -1.343 1.00 0.00 C HETATM 145 C1 LME A 13 -5.771 0.067 -0.950 1.00 0.00 C HETATM 146 CG LME A 13 -7.356 2.025 -0.835 1.00 0.00 C HETATM 147 CD LME A 13 -7.966 3.332 -1.370 1.00 0.00 C HETATM 148 OE1 LME A 13 -8.731 3.988 -0.627 1.00 0.00 O HETATM 149 OE2 LME A 13 -7.669 3.713 -2.522 1.00 0.00 O HETATM 150 C LME A 13 -3.337 2.321 -1.496 1.00 0.00 C HETATM 151 O LME A 13 -2.765 3.319 -1.936 1.00 0.00 O HETATM 0 HG3 LME A 13 -8.061 1.223 -1.054 1.00 0.00 H new HETATM 0 HG2 LME A 13 -7.299 2.112 0.250 1.00 0.00 H new HETATM 0 HE2 LME A 13 -8.290 4.416 -2.804 1.00 0.00 H new HETATM 0 HB LME A 13 -5.909 1.674 -2.427 1.00 0.00 H new HETATM 0 HA LME A 13 -4.536 1.968 0.106 1.00 0.00 H new HETATM 0 H2 LME A 13 -6.113 4.151 -0.574 1.00 0.00 H new HETATM 0 H13 LME A 13 -4.850 -0.318 -1.388 1.00 0.00 H new HETATM 0 H12 LME A 13 -5.721 -0.020 0.135 1.00 0.00 H new HETATM 0 H11 LME A 13 -6.618 -0.509 -1.322 1.00 0.00 H new HETATM 160 C KYN A 14 -0.942 -0.375 -1.199 1.00 0.00 C HETATM 161 N KYN A 14 -2.797 1.097 -1.674 1.00 0.00 N HETATM 162 C1 KYN A 14 0.052 0.771 -4.279 1.00 0.00 C HETATM 163 N1 KYN A 14 1.883 1.955 -6.403 1.00 0.00 N HETATM 164 O2 KYN A 14 0.773 1.548 -3.652 1.00 0.00 O HETATM 165 CA KYN A 14 -1.406 0.795 -2.104 1.00 0.00 C HETATM 166 CB KYN A 14 -1.349 0.547 -3.638 1.00 0.00 C HETATM 167 CG KYN A 14 1.417 0.710 -6.527 1.00 0.00 C HETATM 168 CZ KYN A 14 0.524 -1.900 -6.966 1.00 0.00 C HETATM 169 CD1 KYN A 14 1.815 0.002 -7.666 1.00 0.00 C HETATM 170 CD2 KYN A 14 0.551 0.104 -5.570 1.00 0.00 C HETATM 171 CE1 KYN A 14 1.369 -1.293 -7.879 1.00 0.00 C HETATM 172 CE2 KYN A 14 0.120 -1.214 -5.831 1.00 0.00 C HETATM 173 O KYN A 14 -0.905 -1.546 -1.580 1.00 0.00 O HETATM 0 HN1A KYN A 14 1.625 2.518 -5.592 1.00 0.00 H new HETATM 0 HZ KYN A 14 0.176 -2.918 -7.140 1.00 0.00 H new HETATM 0 HN1 KYN A 14 2.497 2.344 -7.119 1.00 0.00 H new HETATM 0 HE2 KYN A 14 -0.547 -1.705 -5.123 1.00 0.00 H new HETATM 0 HE1 KYN A 14 1.685 -1.836 -8.770 1.00 0.00 H new HETATM 0 HD1 KYN A 14 2.480 0.472 -8.391 1.00 0.00 H new HETATM 0 HBA KYN A 14 -2.067 1.206 -4.126 1.00 0.00 H new HETATM 0 HB KYN A 14 -1.667 -0.476 -3.840 1.00 0.00 H new HETATM 0 HA KYN A 14 -0.709 1.622 -1.972 1.00 0.00 H new HETATM 0 H KYN A 14 -3.227 0.558 -0.922 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 2.130 -7.456 4.589 1.00 0.00 C HETATM 186 O1 DKA A 1 3.149 -7.585 3.903 1.00 0.00 O HETATM 187 C2 DKA A 1 2.287 -7.165 6.111 1.00 0.00 C HETATM 188 C3 DKA A 1 3.594 -7.663 6.765 1.00 0.00 C HETATM 189 C4 DKA A 1 4.239 -6.640 7.723 1.00 0.00 C HETATM 190 C5 DKA A 1 5.533 -7.151 8.378 1.00 0.00 C HETATM 191 C6 DKA A 1 6.714 -7.193 7.389 1.00 0.00 C HETATM 192 C7 DKA A 1 7.748 -8.281 7.736 1.00 0.00 C HETATM 193 C8 DKA A 1 8.828 -8.446 6.651 1.00 0.00 C HETATM 194 C9 DKA A 1 9.521 -9.821 6.701 1.00 0.00 C HETATM 195 C10 DKA A 1 10.756 -9.834 7.608 1.00 0.00 C HETATM 0 H103 DKA A 1 11.483 -9.109 7.243 1.00 0.00 H new HETATM 0 H102 DKA A 1 10.463 -9.573 8.625 1.00 0.00 H new HETATM 0 H101 DKA A 1 11.201 -10.829 7.603 1.00 0.00 H new HETATM 0 H92 DKA A 1 8.810 -10.568 7.053 1.00 0.00 H new HETATM 0 H91 DKA A 1 9.814 -10.111 5.692 1.00 0.00 H new HETATM 0 H82 DKA A 1 8.374 -8.309 5.670 1.00 0.00 H new HETATM 0 H81 DKA A 1 9.577 -7.663 6.768 1.00 0.00 H new HETATM 0 H72 DKA A 1 8.226 -8.032 8.683 1.00 0.00 H new HETATM 0 H71 DKA A 1 7.234 -9.232 7.878 1.00 0.00 H new HETATM 0 H62 DKA A 1 6.333 -7.369 6.383 1.00 0.00 H new HETATM 0 H61 DKA A 1 7.207 -6.221 7.378 1.00 0.00 H new HETATM 0 H52 DKA A 1 5.790 -6.508 9.220 1.00 0.00 H new HETATM 0 H51 DKA A 1 5.364 -8.150 8.780 1.00 0.00 H new HETATM 0 H42 DKA A 1 4.456 -5.724 7.173 1.00 0.00 H new HETATM 0 H41 DKA A 1 3.523 -6.382 8.503 1.00 0.00 H new HETATM 0 H32 DKA A 1 3.388 -8.581 7.314 1.00 0.00 H new HETATM 0 H31 DKA A 1 4.309 -7.914 5.981 1.00 0.00 H new HETATM 0 H22 DKA A 1 2.215 -6.088 6.264 1.00 0.00 H new HETATM 0 H21 DKA A 1 1.446 -7.618 6.636 1.00 0.00 H new