USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, 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 7 ORN H : A 7 ORN N : A 6 GLY 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 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 165:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 2 1.126 -6.052 -3.836 1.00 0.00 N ATOM 2 CA TRP A 2 -0.168 -6.370 -3.155 1.00 0.00 C ATOM 3 C TRP A 2 -0.331 -5.344 -1.985 1.00 0.00 C ATOM 4 O TRP A 2 -0.942 -4.289 -2.245 1.00 0.00 O ATOM 5 CB TRP A 2 -0.307 -7.924 -2.954 1.00 0.00 C ATOM 6 CG TRP A 2 0.729 -8.814 -3.716 1.00 0.00 C ATOM 7 CD1 TRP A 2 2.022 -9.162 -3.274 1.00 0.00 C ATOM 8 CD2 TRP A 2 0.626 -9.322 -5.000 1.00 0.00 C ATOM 9 NE1 TRP A 2 2.728 -9.894 -4.247 1.00 0.00 N ATOM 10 CE2 TRP A 2 1.844 -9.982 -5.308 1.00 0.00 C ATOM 11 CE3 TRP A 2 -0.399 -9.220 -5.978 1.00 0.00 C ATOM 12 CZ2 TRP A 2 2.018 -10.602 -6.569 1.00 0.00 C ATOM 13 CZ3 TRP A 2 -0.220 -9.871 -7.199 1.00 0.00 C ATOM 14 CH2 TRP A 2 0.974 -10.540 -7.495 1.00 0.00 C ATOM 0 HA TRP A 2 -1.082 -6.207 -3.727 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -0.226 -8.140 -1.889 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.308 -8.221 -3.265 1.00 0.00 H new ATOM 0 HD1 TRP A 2 2.422 -8.899 -2.306 1.00 0.00 H new ATOM 0 HE1 TRP A 2 3.673 -10.272 -4.184 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.296 -8.652 -5.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 2.939 -11.112 -6.810 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.016 -9.859 -7.929 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.090 -11.017 -8.457 1.00 0.00 H new HETATM 25 N DSG A 3 0.127 -5.514 -0.735 1.00 0.00 N HETATM 26 CA DSG A 3 0.692 -4.508 0.206 1.00 0.00 C HETATM 27 C DSG A 3 1.024 -3.093 -0.357 1.00 0.00 C HETATM 28 O DSG A 3 2.177 -2.863 -0.737 1.00 0.00 O HETATM 29 CB DSG A 3 -0.204 -4.492 1.482 1.00 0.00 C HETATM 30 CG DSG A 3 -1.121 -5.717 1.689 1.00 0.00 C HETATM 31 OD1 DSG A 3 -2.333 -5.650 1.484 1.00 0.00 O HETATM 32 ND2 DSG A 3 -0.576 -6.851 2.101 1.00 0.00 N HETATM 0 HD22 DSG A 3 -1.160 -7.675 2.245 1.00 0.00 H new HETATM 0 HD21 DSG A 3 0.428 -6.901 2.274 1.00 0.00 H new HETATM 0 HB3 DSG A 3 0.444 -4.398 2.354 1.00 0.00 H new HETATM 0 HB2 DSG A 3 -0.828 -3.599 1.451 1.00 0.00 H new HETATM 0 HA DSG A 3 1.703 -4.839 0.445 1.00 0.00 H new HETATM 0 H2 DSG A 3 -0.103 -6.451 -0.403 1.00 0.00 H new ATOM 39 N ASP A 4 0.087 -2.136 -0.513 1.00 0.00 N ATOM 40 CA ASP A 4 0.177 -0.987 -1.455 1.00 0.00 C ATOM 41 C ASP A 4 1.415 -0.114 -1.090 1.00 0.00 C ATOM 42 O ASP A 4 2.111 0.343 -1.999 1.00 0.00 O ATOM 43 CB ASP A 4 -1.193 -0.249 -1.505 1.00 0.00 C ATOM 44 CG ASP A 4 -1.705 0.140 -2.900 1.00 0.00 C ATOM 45 OD1 ASP A 4 -1.135 1.051 -3.541 1.00 0.00 O ATOM 46 OD2 ASP A 4 -2.682 -0.486 -3.367 1.00 0.00 O ATOM 0 H ASP A 4 -0.780 -2.135 0.025 1.00 0.00 H new ATOM 0 HA ASP A 4 0.356 -1.309 -2.481 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.941 -0.884 -1.030 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.116 0.657 -0.904 1.00 0.00 H new ATOM 51 N THR A 5 1.679 0.251 0.183 1.00 0.00 N ATOM 52 CA THR A 5 3.021 0.629 0.706 1.00 0.00 C ATOM 53 C THR A 5 3.312 2.155 0.550 1.00 0.00 C ATOM 54 O THR A 5 4.211 2.548 -0.202 1.00 0.00 O ATOM 55 CB THR A 5 3.390 -0.040 2.079 1.00 0.00 C ATOM 56 OG1 THR A 5 2.305 0.202 3.028 1.00 0.00 O ATOM 57 CG2 THR A 5 3.559 -1.572 2.037 1.00 0.00 C ATOM 0 H THR A 5 0.952 0.294 0.897 1.00 0.00 H new ATOM 0 HA THR A 5 3.763 0.169 0.053 1.00 0.00 H new ATOM 0 HB THR A 5 4.346 0.403 2.357 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.813 -1.937 3.032 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.627 -2.032 1.708 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.357 -1.831 1.341 1.00 0.00 H new ATOM 64 N GLY A 6 2.636 3.073 1.275 1.00 0.00 N ATOM 65 CA GLY A 6 2.639 4.537 1.024 1.00 0.00 C ATOM 66 C GLY A 6 2.320 4.794 -0.479 1.00 0.00 C ATOM 67 O GLY A 6 1.814 3.887 -1.143 1.00 0.00 O ATOM 0 H GLY A 6 2.057 2.812 2.073 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.899 5.029 1.655 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.610 4.961 1.281 1.00 0.00 H new HETATM 71 N ORN A 7 2.694 5.933 -1.102 1.00 0.00 N HETATM 72 CA ORN A 7 2.012 6.563 -2.264 1.00 0.00 C HETATM 73 CB ORN A 7 2.918 6.326 -3.515 1.00 0.00 C HETATM 74 CG ORN A 7 2.657 7.274 -4.709 1.00 0.00 C HETATM 75 CD ORN A 7 2.627 6.544 -6.063 1.00 0.00 C HETATM 76 NE ORN A 7 3.976 6.116 -6.473 1.00 0.00 N HETATM 77 C ORN A 7 0.569 6.002 -2.461 1.00 0.00 C HETATM 78 O ORN A 7 -0.175 5.927 -1.482 1.00 0.00 O HETATM 0 HG3 ORN A 7 1.707 7.786 -4.558 1.00 0.00 H new HETATM 0 HG2 ORN A 7 3.432 8.040 -4.733 1.00 0.00 H new HETATM 0 HE2 ORN A 7 4.107 5.618 -7.354 1.00 0.00 H new HETATM 0 HE1 ORN A 7 4.778 6.317 -5.876 1.00 0.00 H new HETATM 0 HD3 ORN A 7 1.973 5.675 -5.995 1.00 0.00 H new HETATM 0 HD2 ORN A 7 2.205 7.202 -6.823 1.00 0.00 H new HETATM 0 HB3 ORN A 7 3.960 6.428 -3.213 1.00 0.00 H new HETATM 0 HB2 ORN A 7 2.782 5.298 -3.852 1.00 0.00 H new HETATM 0 HA ORN A 7 1.882 7.632 -2.098 1.00 0.00 H new ATOM 90 N ASP A 8 0.076 5.699 -3.681 1.00 0.00 N ATOM 91 CA ASP A 8 -1.370 5.688 -4.038 1.00 0.00 C ATOM 92 C ASP A 8 -2.107 4.681 -3.103 1.00 0.00 C ATOM 93 O ASP A 8 -1.446 3.799 -2.547 1.00 0.00 O ATOM 94 CB ASP A 8 -1.473 5.285 -5.537 1.00 0.00 C ATOM 95 CG ASP A 8 -2.500 6.068 -6.361 1.00 0.00 C ATOM 96 OD1 ASP A 8 -3.709 5.763 -6.280 1.00 0.00 O ATOM 97 OD2 ASP A 8 -2.097 6.992 -7.101 1.00 0.00 O ATOM 0 H ASP A 8 0.679 5.449 -4.465 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.839 6.663 -3.903 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.493 5.410 -5.997 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.719 4.225 -5.594 1.00 0.00 H new HETATM 102 N DAL A 9 -3.450 4.665 -2.970 1.00 0.00 N HETATM 103 CA DAL A 9 -4.260 3.484 -2.567 1.00 0.00 C HETATM 104 CB DAL A 9 -3.900 2.086 -3.119 1.00 0.00 C HETATM 105 C DAL A 9 -5.782 3.807 -2.470 1.00 0.00 C HETATM 106 O DAL A 9 -6.207 4.876 -2.911 1.00 0.00 O HETATM 0 HB3 DAL A 9 -3.966 2.096 -4.207 1.00 0.00 H new HETATM 0 HB2 DAL A 9 -2.884 1.827 -2.820 1.00 0.00 H new HETATM 0 HB1 DAL A 9 -4.595 1.347 -2.720 1.00 0.00 H new HETATM 0 HA DAL A 9 -3.903 3.311 -1.552 1.00 0.00 H new HETATM 0 H2 DAL A 9 -3.683 5.590 -2.609 1.00 0.00 H new ATOM 112 N ASP A 10 -6.644 2.944 -1.879 1.00 0.00 N ATOM 113 CA ASP A 10 -7.914 3.345 -1.218 1.00 0.00 C ATOM 114 C ASP A 10 -7.591 4.400 -0.092 1.00 0.00 C ATOM 115 O ASP A 10 -7.810 5.592 -0.301 1.00 0.00 O ATOM 116 CB ASP A 10 -8.737 2.098 -0.778 1.00 0.00 C ATOM 117 CG ASP A 10 -9.744 2.344 0.369 1.00 0.00 C ATOM 118 OD1 ASP A 10 -10.872 2.789 0.067 1.00 0.00 O ATOM 119 OD2 ASP A 10 -9.411 2.098 1.548 1.00 0.00 O ATOM 0 H ASP A 10 -6.477 1.938 -1.847 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.583 3.851 -1.914 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.282 1.719 -1.643 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.044 1.316 -0.469 1.00 0.00 H new ATOM 124 N GLY A 11 -6.969 4.000 1.031 1.00 0.00 N ATOM 125 CA GLY A 11 -6.822 4.779 2.288 1.00 0.00 C ATOM 126 C GLY A 11 -5.464 5.542 2.290 1.00 0.00 C ATOM 127 O GLY A 11 -5.476 6.775 2.372 1.00 0.00 O ATOM 0 H GLY A 11 -6.531 3.081 1.097 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.646 5.487 2.385 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.874 4.110 3.147 1.00 0.00 H new HETATM 131 N DSN A 12 -4.273 4.904 2.330 1.00 0.00 N HETATM 132 CA DSN A 12 -3.015 5.494 2.872 1.00 0.00 C HETATM 133 C DSN A 12 -2.056 4.407 3.445 1.00 0.00 C HETATM 134 O DSN A 12 -2.107 3.268 2.941 1.00 0.00 O HETATM 135 CB DSN A 12 -2.580 6.761 2.087 1.00 0.00 C HETATM 136 OG DSN A 12 -1.838 6.405 0.927 1.00 0.00 O HETATM 0 HG DSN A 12 -1.574 7.217 0.445 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -3.460 7.336 1.799 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -1.976 7.402 2.728 1.00 0.00 H new HETATM 0 HA DSN A 12 -3.113 6.019 3.822 1.00 0.00 H new HETATM 0 H DSN A 12 -4.419 3.895 2.365 1.00 0.00 H new HETATM 142 N LME A 13 -1.152 4.622 4.422 1.00 0.00 N HETATM 143 CA LME A 13 0.172 3.974 4.609 1.00 0.00 C HETATM 144 CB LME A 13 1.341 4.950 5.048 1.00 0.00 C HETATM 145 C1 LME A 13 2.636 4.733 4.219 1.00 0.00 C HETATM 146 CG LME A 13 0.955 6.464 4.962 1.00 0.00 C HETATM 147 CD LME A 13 1.570 7.395 6.020 1.00 0.00 C HETATM 148 OE1 LME A 13 2.722 7.845 5.839 1.00 0.00 O HETATM 149 OE2 LME A 13 0.897 7.685 7.035 1.00 0.00 O HETATM 150 C LME A 13 0.106 2.521 5.174 1.00 0.00 C HETATM 151 O LME A 13 -0.934 2.126 5.707 1.00 0.00 O HETATM 0 HG3 LME A 13 1.241 6.833 3.977 1.00 0.00 H new HETATM 0 HG2 LME A 13 -0.130 6.543 5.029 1.00 0.00 H new HETATM 0 HE2 LME A 13 1.483 8.079 7.715 1.00 0.00 H new HETATM 0 HB LME A 13 1.522 4.694 6.092 1.00 0.00 H new HETATM 0 HA LME A 13 0.551 3.740 3.614 1.00 0.00 H new HETATM 0 H2 LME A 13 -1.255 5.625 4.576 1.00 0.00 H new HETATM 0 H13 LME A 13 2.985 3.709 4.351 1.00 0.00 H new HETATM 0 H12 LME A 13 2.427 4.912 3.164 1.00 0.00 H new HETATM 0 H11 LME A 13 3.406 5.426 4.559 1.00 0.00 H new HETATM 160 C KYN A 14 2.437 -0.180 4.358 1.00 0.00 C HETATM 161 N KYN A 14 1.192 1.720 5.179 1.00 0.00 N HETATM 162 C1 KYN A 14 0.145 -1.496 6.852 1.00 0.00 C HETATM 163 N1 KYN A 14 -1.436 -4.022 6.174 1.00 0.00 N HETATM 164 O2 KYN A 14 -1.042 -1.167 6.868 1.00 0.00 O HETATM 165 CA KYN A 14 1.198 0.232 5.191 1.00 0.00 C HETATM 166 CB KYN A 14 1.139 -0.311 6.645 1.00 0.00 C HETATM 167 CG KYN A 14 -0.230 -4.102 6.743 1.00 0.00 C HETATM 168 CZ KYN A 14 2.318 -4.477 7.824 1.00 0.00 C HETATM 169 CD1 KYN A 14 0.235 -5.387 7.048 1.00 0.00 C HETATM 170 CD2 KYN A 14 0.572 -2.960 7.035 1.00 0.00 C HETATM 171 CE1 KYN A 14 1.510 -5.568 7.562 1.00 0.00 C HETATM 172 CE2 KYN A 14 1.872 -3.195 7.534 1.00 0.00 C HETATM 173 O KYN A 14 3.405 -0.784 4.830 1.00 0.00 O HETATM 0 HN1A KYN A 14 -1.825 -3.111 5.930 1.00 0.00 H new HETATM 0 HZ KYN A 14 3.307 -4.624 8.259 1.00 0.00 H new HETATM 0 HN1 KYN A 14 -1.967 -4.872 5.984 1.00 0.00 H new HETATM 0 HE2 KYN A 14 2.541 -2.350 7.695 1.00 0.00 H new HETATM 0 HE1 KYN A 14 1.877 -6.575 7.760 1.00 0.00 H new HETATM 0 HD1 KYN A 14 -0.409 -6.250 6.880 1.00 0.00 H new HETATM 0 HBA KYN A 14 0.858 0.503 7.313 1.00 0.00 H new HETATM 0 HB KYN A 14 2.137 -0.635 6.940 1.00 0.00 H new HETATM 0 HA KYN A 14 0.315 -0.216 4.736 1.00 0.00 H new HETATM 0 H KYN A 14 1.922 2.229 4.680 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 1.354 -5.132 -4.790 1.00 0.00 C HETATM 186 O1 DKA A 1 0.408 -4.747 -5.488 1.00 0.00 O HETATM 187 C2 DKA A 1 2.737 -4.434 -4.965 1.00 0.00 C HETATM 188 C3 DKA A 1 2.702 -2.938 -5.344 1.00 0.00 C HETATM 189 C4 DKA A 1 3.758 -2.546 -6.397 1.00 0.00 C HETATM 190 C5 DKA A 1 3.274 -2.738 -7.846 1.00 0.00 C HETATM 191 C6 DKA A 1 3.869 -4.000 -8.499 1.00 0.00 C HETATM 192 C7 DKA A 1 3.264 -4.297 -9.884 1.00 0.00 C HETATM 193 C8 DKA A 1 4.283 -4.916 -10.859 1.00 0.00 C HETATM 194 C9 DKA A 1 5.047 -3.858 -11.676 1.00 0.00 C HETATM 195 C10 DKA A 1 4.348 -3.505 -12.996 1.00 0.00 C HETATM 0 H103 DKA A 1 4.260 -4.400 -13.612 1.00 0.00 H new HETATM 0 H102 DKA A 1 3.354 -3.109 -12.787 1.00 0.00 H new HETATM 0 H101 DKA A 1 4.933 -2.755 -13.528 1.00 0.00 H new HETATM 0 H92 DKA A 1 5.159 -2.954 -11.077 1.00 0.00 H new HETATM 0 H91 DKA A 1 6.051 -4.226 -11.889 1.00 0.00 H new HETATM 0 H82 DKA A 1 4.996 -5.519 -10.297 1.00 0.00 H new HETATM 0 H81 DKA A 1 3.764 -5.589 -11.541 1.00 0.00 H new HETATM 0 H72 DKA A 1 2.419 -4.976 -9.769 1.00 0.00 H new HETATM 0 H71 DKA A 1 2.874 -3.373 -10.311 1.00 0.00 H new HETATM 0 H62 DKA A 1 4.948 -3.879 -8.597 1.00 0.00 H new HETATM 0 H61 DKA A 1 3.703 -4.855 -7.844 1.00 0.00 H new HETATM 0 H52 DKA A 1 2.186 -2.804 -7.857 1.00 0.00 H new HETATM 0 H51 DKA A 1 3.546 -1.863 -8.437 1.00 0.00 H new HETATM 0 H42 DKA A 1 4.038 -1.503 -6.250 1.00 0.00 H new HETATM 0 H41 DKA A 1 4.657 -3.142 -6.240 1.00 0.00 H new HETATM 0 H32 DKA A 1 1.711 -2.691 -5.725 1.00 0.00 H new HETATM 0 H31 DKA A 1 2.856 -2.340 -4.446 1.00 0.00 H new HETATM 0 H22 DKA A 1 3.294 -4.539 -4.034 1.00 0.00 H new HETATM 0 H21 DKA A 1 3.296 -4.969 -5.733 1.00 0.00 H new