USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, 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 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 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= -0.0298 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 2 5.414 -8.891 0.900 1.00 0.00 N ATOM 2 CA TRP A 2 5.181 -8.345 -0.467 1.00 0.00 C ATOM 3 C TRP A 2 3.649 -8.130 -0.666 1.00 0.00 C ATOM 4 O TRP A 2 2.864 -8.775 0.034 1.00 0.00 O ATOM 5 CB TRP A 2 5.982 -9.127 -1.563 1.00 0.00 C ATOM 6 CG TRP A 2 5.394 -9.079 -2.984 1.00 0.00 C ATOM 7 CD1 TRP A 2 4.272 -9.833 -3.402 1.00 0.00 C ATOM 8 CD2 TRP A 2 5.836 -8.419 -4.116 1.00 0.00 C ATOM 9 NE1 TRP A 2 4.013 -9.666 -4.774 1.00 0.00 N ATOM 10 CE2 TRP A 2 4.989 -8.781 -5.196 1.00 0.00 C ATOM 11 CE3 TRP A 2 6.900 -7.502 -4.316 1.00 0.00 C ATOM 12 CZ2 TRP A 2 5.240 -8.278 -6.495 1.00 0.00 C ATOM 13 CZ3 TRP A 2 7.146 -7.043 -5.612 1.00 0.00 C ATOM 14 CH2 TRP A 2 6.322 -7.417 -6.683 1.00 0.00 C ATOM 0 HA TRP A 2 5.611 -7.351 -0.590 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.997 -8.731 -1.597 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.057 -10.170 -1.256 1.00 0.00 H new ATOM 0 HD1 TRP A 2 3.686 -10.460 -2.747 1.00 0.00 H new ATOM 0 HE1 TRP A 2 3.275 -10.098 -5.330 1.00 0.00 H new ATOM 0 HE3 TRP A 2 7.505 -7.167 -3.486 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.606 -8.555 -7.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.986 -6.388 -5.792 1.00 0.00 H new ATOM 0 HH2 TRP A 2 6.528 -7.032 -7.671 1.00 0.00 H new HETATM 25 N DSG A 3 3.156 -7.352 -1.652 1.00 0.00 N HETATM 26 CA DSG A 3 1.870 -6.600 -1.608 1.00 0.00 C HETATM 27 C DSG A 3 1.743 -5.466 -0.542 1.00 0.00 C HETATM 28 O DSG A 3 1.966 -4.305 -0.885 1.00 0.00 O HETATM 29 CB DSG A 3 1.517 -6.208 -3.082 1.00 0.00 C HETATM 30 CG DSG A 3 1.650 -7.374 -4.095 1.00 0.00 C HETATM 31 OD1 DSG A 3 1.795 -7.188 -5.301 1.00 0.00 O HETATM 32 ND2 DSG A 3 1.617 -8.612 -3.611 1.00 0.00 N HETATM 0 HD22 DSG A 3 1.701 -9.409 -4.242 1.00 0.00 H new HETATM 0 HD21 DSG A 3 1.508 -8.765 -2.608 1.00 0.00 H new HETATM 0 HB3 DSG A 3 0.495 -5.830 -3.111 1.00 0.00 H new HETATM 0 HB2 DSG A 3 2.168 -5.392 -3.396 1.00 0.00 H new HETATM 0 HA DSG A 3 1.097 -7.256 -1.207 1.00 0.00 H new ATOM 39 N ASP A 4 1.522 -5.751 0.763 1.00 0.00 N ATOM 40 CA ASP A 4 1.231 -4.805 1.872 1.00 0.00 C ATOM 41 C ASP A 4 0.493 -3.548 1.318 1.00 0.00 C ATOM 42 O ASP A 4 -0.715 -3.622 1.082 1.00 0.00 O ATOM 43 CB ASP A 4 2.561 -4.517 2.638 1.00 0.00 C ATOM 44 CG ASP A 4 2.794 -3.090 3.153 1.00 0.00 C ATOM 45 OD1 ASP A 4 1.957 -2.598 3.940 1.00 0.00 O ATOM 46 OD2 ASP A 4 3.804 -2.455 2.778 1.00 0.00 O ATOM 0 H ASP A 4 1.543 -6.715 1.094 1.00 0.00 H new ATOM 0 HA ASP A 4 0.543 -5.229 2.604 1.00 0.00 H new ATOM 0 HB2 ASP A 4 2.610 -5.193 3.491 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.390 -4.775 1.979 1.00 0.00 H new ATOM 51 N THR A 5 1.157 -2.422 0.982 1.00 0.00 N ATOM 52 CA THR A 5 0.527 -1.160 0.500 1.00 0.00 C ATOM 53 C THR A 5 0.875 0.062 1.402 1.00 0.00 C ATOM 54 O THR A 5 0.028 0.529 2.166 1.00 0.00 O ATOM 55 CB THR A 5 0.606 -0.962 -1.061 1.00 0.00 C ATOM 56 OG1 THR A 5 -0.590 -0.256 -1.507 1.00 0.00 O ATOM 57 CG2 THR A 5 1.792 -0.118 -1.563 1.00 0.00 C ATOM 0 H THR A 5 2.173 -2.357 1.038 1.00 0.00 H new ATOM 0 HA THR A 5 -0.550 -1.258 0.637 1.00 0.00 H new ATOM 0 HB THR A 5 0.717 -1.970 -1.460 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.752 -0.044 -2.650 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.737 0.880 -1.129 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.727 -0.592 -1.266 1.00 0.00 H new ATOM 64 N GLY A 6 2.127 0.575 1.434 1.00 0.00 N ATOM 65 CA GLY A 6 2.504 1.920 1.944 1.00 0.00 C ATOM 66 C GLY A 6 3.876 2.335 1.332 1.00 0.00 C ATOM 67 O GLY A 6 4.520 1.487 0.700 1.00 0.00 O ATOM 0 H GLY A 6 2.932 0.048 1.095 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.739 2.650 1.680 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.567 1.905 3.032 1.00 0.00 H new HETATM 71 N ORN A 7 4.408 3.560 1.496 1.00 0.00 N HETATM 72 CA ORN A 7 4.226 4.496 2.635 1.00 0.00 C HETATM 73 CB ORN A 7 5.567 5.285 2.767 1.00 0.00 C HETATM 74 CG ORN A 7 6.881 4.470 2.792 1.00 0.00 C HETATM 75 CD ORN A 7 7.431 4.276 4.224 1.00 0.00 C HETATM 76 NE ORN A 7 8.005 2.931 4.396 1.00 0.00 N HETATM 77 C ORN A 7 3.012 5.450 2.419 1.00 0.00 C HETATM 78 O ORN A 7 2.481 5.528 1.305 1.00 0.00 O HETATM 0 HG3 ORN A 7 6.708 3.494 2.337 1.00 0.00 H new HETATM 0 HG2 ORN A 7 7.631 4.977 2.184 1.00 0.00 H new HETATM 0 HE2 ORN A 7 8.407 2.659 5.293 1.00 0.00 H new HETATM 0 HE1 ORN A 7 8.000 2.271 3.618 1.00 0.00 H new HETATM 0 HD3 ORN A 7 8.193 5.028 4.429 1.00 0.00 H new HETATM 0 HD2 ORN A 7 6.630 4.428 4.948 1.00 0.00 H new HETATM 0 HB3 ORN A 7 5.625 5.989 1.937 1.00 0.00 H new HETATM 0 HB2 ORN A 7 5.521 5.875 3.683 1.00 0.00 H new HETATM 0 HA ORN A 7 4.000 3.952 3.552 1.00 0.00 H new HETATM 0 H ORN A 7 5.292 3.542 0.987 1.00 0.00 H new ATOM 90 N ASP A 8 2.597 6.294 3.387 1.00 0.00 N ATOM 91 CA ASP A 8 1.895 7.588 3.166 1.00 0.00 C ATOM 92 C ASP A 8 2.634 8.387 2.049 1.00 0.00 C ATOM 93 O ASP A 8 3.855 8.259 1.933 1.00 0.00 O ATOM 94 CB ASP A 8 1.768 8.332 4.528 1.00 0.00 C ATOM 95 CG ASP A 8 1.056 9.689 4.487 1.00 0.00 C ATOM 96 OD1 ASP A 8 0.292 9.958 3.533 1.00 0.00 O ATOM 97 OD2 ASP A 8 1.268 10.501 5.415 1.00 0.00 O ATOM 0 H ASP A 8 2.743 6.093 4.376 1.00 0.00 H new ATOM 0 HA ASP A 8 0.877 7.446 2.804 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.235 7.685 5.225 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.769 8.481 4.933 1.00 0.00 H new HETATM 102 N DAL A 9 1.971 9.161 1.165 1.00 0.00 N HETATM 103 CA DAL A 9 2.589 10.168 0.259 1.00 0.00 C HETATM 104 CB DAL A 9 3.318 11.393 0.858 1.00 0.00 C HETATM 105 C DAL A 9 1.723 10.449 -1.006 1.00 0.00 C HETATM 106 O DAL A 9 1.184 11.554 -1.124 1.00 0.00 O HETATM 0 HB3 DAL A 9 2.620 11.972 1.462 1.00 0.00 H new HETATM 0 HB2 DAL A 9 4.145 11.055 1.483 1.00 0.00 H new HETATM 0 HB1 DAL A 9 3.704 12.017 0.052 1.00 0.00 H new HETATM 0 HA DAL A 9 3.483 9.638 -0.071 1.00 0.00 H new ATOM 112 N ASP A 10 1.617 9.562 -2.016 1.00 0.00 N ATOM 113 CA ASP A 10 0.484 9.462 -2.973 1.00 0.00 C ATOM 114 C ASP A 10 -0.857 9.696 -2.212 1.00 0.00 C ATOM 115 O ASP A 10 -1.595 10.614 -2.577 1.00 0.00 O ATOM 116 CB ASP A 10 0.585 8.100 -3.724 1.00 0.00 C ATOM 117 CG ASP A 10 1.721 7.979 -4.746 1.00 0.00 C ATOM 118 OD1 ASP A 10 1.501 8.329 -5.927 1.00 0.00 O ATOM 119 OD2 ASP A 10 2.835 7.540 -4.385 1.00 0.00 O ATOM 0 H ASP A 10 2.342 8.868 -2.199 1.00 0.00 H new ATOM 0 HA ASP A 10 0.523 10.236 -3.739 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.702 7.308 -2.985 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.360 7.920 -4.237 1.00 0.00 H new ATOM 124 N GLY A 11 -1.205 8.968 -1.131 1.00 0.00 N ATOM 125 CA GLY A 11 -2.595 8.753 -0.647 1.00 0.00 C ATOM 126 C GLY A 11 -2.664 9.094 0.873 1.00 0.00 C ATOM 127 O GLY A 11 -1.686 9.622 1.408 1.00 0.00 O ATOM 0 H GLY A 11 -0.511 8.498 -0.550 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.289 9.381 -1.205 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.896 7.719 -0.814 1.00 0.00 H new HETATM 131 N DSN A 12 -3.753 8.826 1.622 1.00 0.00 N HETATM 132 CA DSN A 12 -4.740 7.739 1.360 1.00 0.00 C HETATM 133 C DSN A 12 -4.046 6.350 1.227 1.00 0.00 C HETATM 134 O DSN A 12 -2.916 6.207 1.708 1.00 0.00 O HETATM 135 CB DSN A 12 -6.109 8.024 2.036 1.00 0.00 C HETATM 136 OG DSN A 12 -6.303 9.422 2.211 1.00 0.00 O HETATM 0 HG DSN A 12 -7.171 9.581 2.637 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -6.914 7.614 1.426 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -6.154 7.522 3.002 1.00 0.00 H new HETATM 0 HA DSN A 12 -5.170 7.699 0.359 1.00 0.00 H new HETATM 142 N LME A 13 -4.642 5.286 0.655 1.00 0.00 N HETATM 143 CA LME A 13 -4.222 3.866 0.670 1.00 0.00 C HETATM 144 CB LME A 13 -5.263 2.856 1.317 1.00 0.00 C HETATM 145 C1 LME A 13 -4.588 1.615 1.970 1.00 0.00 C HETATM 146 CG LME A 13 -6.192 3.498 2.402 1.00 0.00 C HETATM 147 CD LME A 13 -6.553 2.602 3.605 1.00 0.00 C HETATM 148 OE1 LME A 13 -7.664 2.026 3.614 1.00 0.00 O HETATM 149 OE2 LME A 13 -5.736 2.496 4.544 1.00 0.00 O HETATM 150 C LME A 13 -3.402 3.417 -0.589 1.00 0.00 C HETATM 151 O LME A 13 -3.332 4.159 -1.569 1.00 0.00 O HETATM 0 HG3 LME A 13 -5.707 4.399 2.779 1.00 0.00 H new HETATM 0 HG2 LME A 13 -7.117 3.812 1.919 1.00 0.00 H new HETATM 0 HE2 LME A 13 -6.110 1.916 5.240 1.00 0.00 H new HETATM 0 HB LME A 13 -5.866 2.554 0.460 1.00 0.00 H new HETATM 0 HA LME A 13 -3.443 3.797 1.429 1.00 0.00 H new HETATM 0 H13 LME A 13 -4.025 1.068 1.214 1.00 0.00 H new HETATM 0 H12 LME A 13 -3.912 1.942 2.760 1.00 0.00 H new HETATM 0 H11 LME A 13 -5.354 0.965 2.393 1.00 0.00 H new HETATM 160 C KYN A 14 -0.791 1.088 -1.215 1.00 0.00 C HETATM 161 N KYN A 14 -2.876 2.171 -0.645 1.00 0.00 N HETATM 162 C1 KYN A 14 -2.353 -0.072 -3.806 1.00 0.00 C HETATM 163 N1 KYN A 14 -0.815 -2.515 -4.750 1.00 0.00 N HETATM 164 O2 KYN A 14 -1.315 0.498 -4.152 1.00 0.00 O HETATM 165 CA KYN A 14 -2.138 1.586 -1.795 1.00 0.00 C HETATM 166 CB KYN A 14 -3.006 0.522 -2.526 1.00 0.00 C HETATM 167 CG KYN A 14 -2.111 -2.378 -5.038 1.00 0.00 C HETATM 168 CZ KYN A 14 -4.818 -2.274 -5.723 1.00 0.00 C HETATM 169 CD1 KYN A 14 -2.700 -3.406 -5.782 1.00 0.00 C HETATM 170 CD2 KYN A 14 -2.890 -1.258 -4.619 1.00 0.00 C HETATM 171 CE1 KYN A 14 -4.042 -3.349 -6.121 1.00 0.00 C HETATM 172 CE2 KYN A 14 -4.251 -1.244 -4.983 1.00 0.00 C HETATM 173 O KYN A 14 0.002 1.800 -0.598 1.00 0.00 O HETATM 0 HN1A KYN A 14 -0.334 -1.796 -4.210 1.00 0.00 H new HETATM 0 HZ KYN A 14 -5.874 -2.236 -5.990 1.00 0.00 H new HETATM 0 HN1 KYN A 14 -0.306 -3.339 -5.070 1.00 0.00 H new HETATM 0 HE2 KYN A 14 -4.875 -0.404 -4.676 1.00 0.00 H new HETATM 0 HE1 KYN A 14 -4.489 -4.154 -6.704 1.00 0.00 H new HETATM 0 HD1 KYN A 14 -2.098 -4.258 -6.097 1.00 0.00 H new HETATM 0 HBA KYN A 14 -3.961 0.973 -2.796 1.00 0.00 H new HETATM 0 HB KYN A 14 -3.222 -0.291 -1.833 1.00 0.00 H new HETATM 0 HA KYN A 14 -1.922 2.302 -2.588 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 5.331 -8.204 2.055 1.00 0.00 C HETATM 186 O1 DKA A 1 5.357 -6.972 2.022 1.00 0.00 O HETATM 187 C2 DKA A 1 5.253 -8.917 3.441 1.00 0.00 C HETATM 188 C3 DKA A 1 4.823 -8.040 4.635 1.00 0.00 C HETATM 189 C4 DKA A 1 3.300 -7.808 4.713 1.00 0.00 C HETATM 190 C5 DKA A 1 2.556 -8.910 5.488 1.00 0.00 C HETATM 191 C6 DKA A 1 1.792 -8.354 6.704 1.00 0.00 C HETATM 192 C7 DKA A 1 0.550 -9.192 7.062 1.00 0.00 C HETATM 193 C8 DKA A 1 0.745 -10.695 6.784 1.00 0.00 C HETATM 194 C9 DKA A 1 -0.419 -11.556 7.312 1.00 0.00 C HETATM 195 C10 DKA A 1 -0.473 -12.946 6.666 1.00 0.00 C HETATM 0 H103 DKA A 1 -0.599 -12.842 5.588 1.00 0.00 H new HETATM 0 H102 DKA A 1 0.455 -13.479 6.873 1.00 0.00 H new HETATM 0 H101 DKA A 1 -1.313 -13.506 7.077 1.00 0.00 H new HETATM 0 H92 DKA A 1 -0.322 -11.666 8.392 1.00 0.00 H new HETATM 0 H91 DKA A 1 -1.360 -11.038 7.128 1.00 0.00 H new HETATM 0 H82 DKA A 1 0.848 -10.851 5.710 1.00 0.00 H new HETATM 0 H81 DKA A 1 1.675 -11.027 7.245 1.00 0.00 H new HETATM 0 H72 DKA A 1 0.313 -9.050 8.116 1.00 0.00 H new HETATM 0 H71 DKA A 1 -0.305 -8.829 6.491 1.00 0.00 H new HETATM 0 H62 DKA A 1 2.462 -8.320 7.563 1.00 0.00 H new HETATM 0 H61 DKA A 1 1.486 -7.329 6.497 1.00 0.00 H new HETATM 0 H52 DKA A 1 1.856 -9.412 4.820 1.00 0.00 H new HETATM 0 H51 DKA A 1 3.271 -9.661 5.823 1.00 0.00 H new HETATM 0 H42 DKA A 1 3.110 -6.846 5.190 1.00 0.00 H new HETATM 0 H41 DKA A 1 2.896 -7.748 3.702 1.00 0.00 H new HETATM 0 H32 DKA A 1 5.158 -8.510 5.560 1.00 0.00 H new HETATM 0 H31 DKA A 1 5.326 -7.075 4.567 1.00 0.00 H new HETATM 0 H22 DKA A 1 4.555 -9.750 3.359 1.00 0.00 H new HETATM 0 H21 DKA A 1 6.232 -9.342 3.663 1.00 0.00 H new