USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, 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 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 -92:sc= -0.41 USER MOD Single : A 13 LME OE2 : rot 166:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 2 -3.536 -5.160 -2.644 1.00 0.00 N ATOM 2 CA TRP A 2 -3.743 -5.077 -1.173 1.00 0.00 C ATOM 3 C TRP A 2 -2.887 -3.895 -0.606 1.00 0.00 C ATOM 4 O TRP A 2 -3.426 -2.792 -0.489 1.00 0.00 O ATOM 5 CB TRP A 2 -3.632 -6.461 -0.452 1.00 0.00 C ATOM 6 CG TRP A 2 -4.868 -6.911 0.353 1.00 0.00 C ATOM 7 CD1 TRP A 2 -5.147 -6.548 1.688 1.00 0.00 C ATOM 8 CD2 TRP A 2 -5.857 -7.814 0.000 1.00 0.00 C ATOM 9 NE1 TRP A 2 -6.288 -7.207 2.182 1.00 0.00 N ATOM 10 CE2 TRP A 2 -6.715 -7.982 1.117 1.00 0.00 C ATOM 11 CE3 TRP A 2 -6.080 -8.547 -1.193 1.00 0.00 C ATOM 12 CZ2 TRP A 2 -7.797 -8.893 1.052 1.00 0.00 C ATOM 13 CZ3 TRP A 2 -7.161 -9.429 -1.240 1.00 0.00 C ATOM 14 CH2 TRP A 2 -8.021 -9.580 -0.144 1.00 0.00 C ATOM 0 HA TRP A 2 -4.779 -4.823 -0.946 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -3.416 -7.222 -1.202 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -2.777 -6.428 0.223 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.556 -5.849 2.261 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.704 -7.131 3.110 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -5.428 -8.426 -2.046 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.435 -9.053 1.908 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -7.338 -10.005 -2.136 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -8.872 -10.239 -0.225 1.00 0.00 H new HETATM 25 N DSG A 3 -1.566 -4.040 -0.382 1.00 0.00 N HETATM 26 CA DSG A 3 -0.704 -3.355 0.618 1.00 0.00 C HETATM 27 C DSG A 3 0.543 -2.581 0.086 1.00 0.00 C HETATM 28 O DSG A 3 1.670 -2.995 0.372 1.00 0.00 O HETATM 29 CB DSG A 3 -1.621 -2.505 1.554 1.00 0.00 C HETATM 30 CG DSG A 3 -2.754 -3.265 2.279 1.00 0.00 C HETATM 31 OD1 DSG A 3 -3.867 -2.760 2.429 1.00 0.00 O HETATM 32 ND2 DSG A 3 -2.503 -4.478 2.746 1.00 0.00 N HETATM 0 HD22 DSG A 3 -3.234 -5.000 3.228 1.00 0.00 H new HETATM 0 HD21 DSG A 3 -1.578 -4.890 2.623 1.00 0.00 H new HETATM 0 HB3 DSG A 3 -0.993 -2.028 2.307 1.00 0.00 H new HETATM 0 HB2 DSG A 3 -2.069 -1.708 0.961 1.00 0.00 H new HETATM 0 HA DSG A 3 -0.204 -4.143 1.181 1.00 0.00 H new ATOM 39 N ASP A 4 0.429 -1.549 -0.775 1.00 0.00 N ATOM 40 CA ASP A 4 1.474 -1.115 -1.741 1.00 0.00 C ATOM 41 C ASP A 4 2.700 -0.553 -0.958 1.00 0.00 C ATOM 42 O ASP A 4 3.743 -1.210 -0.932 1.00 0.00 O ATOM 43 CB ASP A 4 0.843 -0.164 -2.802 1.00 0.00 C ATOM 44 CG ASP A 4 1.158 -0.479 -4.270 1.00 0.00 C ATOM 45 OD1 ASP A 4 2.210 -0.014 -4.763 1.00 0.00 O ATOM 46 OD2 ASP A 4 0.376 -1.194 -4.935 1.00 0.00 O ATOM 0 H ASP A 4 -0.413 -0.975 -0.823 1.00 0.00 H new ATOM 0 HA ASP A 4 1.869 -1.950 -2.320 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.239 -0.178 -2.674 1.00 0.00 H new ATOM 0 HB3 ASP A 4 1.176 0.852 -2.591 1.00 0.00 H new ATOM 51 N THR A 5 2.619 0.578 -0.226 1.00 0.00 N ATOM 52 CA THR A 5 3.767 1.459 0.120 1.00 0.00 C ATOM 53 C THR A 5 3.432 2.972 -0.059 1.00 0.00 C ATOM 54 O THR A 5 3.531 3.462 -1.193 1.00 0.00 O ATOM 55 CB THR A 5 4.540 1.028 1.419 1.00 0.00 C ATOM 56 OG1 THR A 5 3.639 1.072 2.563 1.00 0.00 O ATOM 57 CG2 THR A 5 5.100 -0.410 1.398 1.00 0.00 C ATOM 0 H THR A 5 1.734 0.917 0.152 1.00 0.00 H new ATOM 0 HA THR A 5 4.541 1.297 -0.630 1.00 0.00 H new ATOM 0 HB THR A 5 5.374 1.728 1.480 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.616 -0.613 2.337 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.280 -1.118 1.273 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.800 -0.516 0.569 1.00 0.00 H new ATOM 64 N GLY A 6 3.154 3.792 0.973 1.00 0.00 N ATOM 65 CA GLY A 6 3.313 5.270 0.963 1.00 0.00 C ATOM 66 C GLY A 6 2.198 5.895 0.070 1.00 0.00 C ATOM 67 O GLY A 6 1.510 5.145 -0.628 1.00 0.00 O ATOM 0 H GLY A 6 2.803 3.441 1.864 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.247 5.663 1.978 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.297 5.540 0.580 1.00 0.00 H new HETATM 71 N ORN A 7 1.907 7.210 0.097 1.00 0.00 N HETATM 72 CA ORN A 7 0.599 7.824 -0.257 1.00 0.00 C HETATM 73 CB ORN A 7 0.771 9.375 -0.172 1.00 0.00 C HETATM 74 CG ORN A 7 -0.457 10.201 -0.621 1.00 0.00 C HETATM 75 CD ORN A 7 -0.134 11.687 -0.851 1.00 0.00 C HETATM 76 NE ORN A 7 -1.343 12.523 -0.741 1.00 0.00 N HETATM 77 C ORN A 7 0.096 7.368 -1.660 1.00 0.00 C HETATM 78 O ORN A 7 0.269 8.118 -2.624 1.00 0.00 O HETATM 0 HG3 ORN A 7 -0.856 9.776 -1.542 1.00 0.00 H new HETATM 0 HG2 ORN A 7 -1.239 10.118 0.134 1.00 0.00 H new HETATM 0 HE2 ORN A 7 -1.278 13.533 -0.871 1.00 0.00 H new HETATM 0 HE1 ORN A 7 -2.244 12.092 -0.535 1.00 0.00 H new HETATM 0 HD3 ORN A 7 0.606 12.017 -0.122 1.00 0.00 H new HETATM 0 HD2 ORN A 7 0.311 11.816 -1.838 1.00 0.00 H new HETATM 0 HB3 ORN A 7 1.011 9.642 0.857 1.00 0.00 H new HETATM 0 HB2 ORN A 7 1.626 9.663 -0.784 1.00 0.00 H new HETATM 0 HA ORN A 7 -0.168 7.493 0.443 1.00 0.00 H new HETATM 0 H ORN A 7 2.701 7.804 0.335 1.00 0.00 H new ATOM 90 N ASP A 8 -0.627 6.241 -1.827 1.00 0.00 N ATOM 91 CA ASP A 8 -1.357 5.848 -3.063 1.00 0.00 C ATOM 92 C ASP A 8 -1.909 4.401 -2.880 1.00 0.00 C ATOM 93 O ASP A 8 -1.330 3.642 -2.098 1.00 0.00 O ATOM 94 CB ASP A 8 -0.349 5.946 -4.246 1.00 0.00 C ATOM 95 CG ASP A 8 -0.981 5.987 -5.642 1.00 0.00 C ATOM 96 OD1 ASP A 8 -1.866 6.839 -5.877 1.00 0.00 O ATOM 97 OD2 ASP A 8 -0.604 5.166 -6.507 1.00 0.00 O ATOM 0 H ASP A 8 -0.726 5.551 -1.082 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.207 6.499 -3.267 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.257 6.842 -4.113 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.328 5.093 -4.196 1.00 0.00 H new HETATM 102 N DAL A 9 -2.942 3.924 -3.603 1.00 0.00 N HETATM 103 CA DAL A 9 -3.536 2.566 -3.486 1.00 0.00 C HETATM 104 CB DAL A 9 -2.944 1.397 -4.307 1.00 0.00 C HETATM 105 C DAL A 9 -5.091 2.603 -3.378 1.00 0.00 C HETATM 106 O DAL A 9 -5.718 3.356 -4.129 1.00 0.00 O HETATM 0 HB3 DAL A 9 -3.014 1.627 -5.370 1.00 0.00 H new HETATM 0 HB2 DAL A 9 -1.898 1.254 -4.035 1.00 0.00 H new HETATM 0 HB1 DAL A 9 -3.502 0.485 -4.096 1.00 0.00 H new HETATM 0 HA DAL A 9 -3.151 2.242 -2.519 1.00 0.00 H new ATOM 112 N ASP A 10 -5.778 1.779 -2.561 1.00 0.00 N ATOM 113 CA ASP A 10 -7.169 2.003 -2.073 1.00 0.00 C ATOM 114 C ASP A 10 -7.145 2.314 -0.543 1.00 0.00 C ATOM 115 O ASP A 10 -8.187 2.676 0.008 1.00 0.00 O ATOM 116 CB ASP A 10 -8.069 0.811 -2.513 1.00 0.00 C ATOM 117 CG ASP A 10 -9.253 1.146 -3.431 1.00 0.00 C ATOM 118 OD1 ASP A 10 -9.047 1.453 -4.627 1.00 0.00 O ATOM 119 OD2 ASP A 10 -10.408 1.087 -2.955 1.00 0.00 O ATOM 0 H ASP A 10 -5.375 0.911 -2.208 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.624 2.883 -2.527 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.441 0.079 -3.021 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.459 0.329 -1.616 1.00 0.00 H new ATOM 124 N GLY A 11 -5.991 2.313 0.158 1.00 0.00 N ATOM 125 CA GLY A 11 -5.775 2.938 1.490 1.00 0.00 C ATOM 126 C GLY A 11 -4.387 3.651 1.526 1.00 0.00 C ATOM 127 O GLY A 11 -4.201 4.613 0.775 1.00 0.00 O ATOM 0 H GLY A 11 -5.149 1.861 -0.198 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.568 3.657 1.696 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -5.823 2.178 2.270 1.00 0.00 H new HETATM 131 N DSN A 12 -3.434 3.311 2.418 1.00 0.00 N HETATM 132 CA DSN A 12 -2.042 3.842 2.459 1.00 0.00 C HETATM 133 C DSN A 12 -1.798 4.706 3.740 1.00 0.00 C HETATM 134 O DSN A 12 -2.527 5.726 3.846 1.00 0.00 O HETATM 135 CB DSN A 12 -1.035 2.877 1.772 1.00 0.00 C HETATM 136 OG DSN A 12 0.206 3.527 1.540 1.00 0.00 O HETATM 0 HG DSN A 12 0.206 3.922 0.643 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -0.880 1.999 2.399 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -1.449 2.524 0.827 1.00 0.00 H new HETATM 0 HA DSN A 12 -1.791 4.661 1.785 1.00 0.00 H new HETATM 142 N LME A 13 -0.881 4.523 4.711 1.00 0.00 N HETATM 143 CA LME A 13 0.487 3.956 4.598 1.00 0.00 C HETATM 144 CB LME A 13 1.583 4.638 5.523 1.00 0.00 C HETATM 145 C1 LME A 13 2.920 4.888 4.770 1.00 0.00 C HETATM 146 CG LME A 13 1.116 5.996 6.143 1.00 0.00 C HETATM 147 CD LME A 13 1.809 6.435 7.441 1.00 0.00 C HETATM 148 OE1 LME A 13 1.403 5.974 8.531 1.00 0.00 O HETATM 149 OE2 LME A 13 2.773 7.231 7.376 1.00 0.00 O HETATM 150 C LME A 13 0.545 2.412 4.343 1.00 0.00 C HETATM 151 O LME A 13 -0.500 1.762 4.314 1.00 0.00 O HETATM 0 HG3 LME A 13 1.262 6.778 5.398 1.00 0.00 H new HETATM 0 HG2 LME A 13 0.045 5.933 6.334 1.00 0.00 H new HETATM 0 HE2 LME A 13 2.961 7.591 8.268 1.00 0.00 H new HETATM 0 HB LME A 13 1.737 3.919 6.327 1.00 0.00 H new HETATM 0 HA LME A 13 0.864 4.296 3.634 1.00 0.00 H new HETATM 0 H2 LME A 13 -1.061 5.297 5.351 1.00 0.00 H new HETATM 0 H13 LME A 13 3.321 3.938 4.416 1.00 0.00 H new HETATM 0 H12 LME A 13 2.741 5.546 3.919 1.00 0.00 H new HETATM 0 H11 LME A 13 3.636 5.356 5.446 1.00 0.00 H new HETATM 160 C KYN A 14 2.678 0.094 2.788 1.00 0.00 C HETATM 161 N KYN A 14 1.727 1.771 4.271 1.00 0.00 N HETATM 162 C1 KYN A 14 3.643 0.965 6.060 1.00 0.00 C HETATM 163 N1 KYN A 14 4.402 3.761 7.011 1.00 0.00 N HETATM 164 O2 KYN A 14 4.595 1.319 5.363 1.00 0.00 O HETATM 165 CA KYN A 14 1.975 0.310 4.149 1.00 0.00 C HETATM 166 CB KYN A 14 2.775 -0.158 5.403 1.00 0.00 C HETATM 167 CG KYN A 14 3.816 2.893 7.839 1.00 0.00 C HETATM 168 CZ KYN A 14 2.445 1.290 9.669 1.00 0.00 C HETATM 169 CD1 KYN A 14 3.625 3.320 9.159 1.00 0.00 C HETATM 170 CD2 KYN A 14 3.392 1.592 7.436 1.00 0.00 C HETATM 171 CE1 KYN A 14 2.955 2.514 10.067 1.00 0.00 C HETATM 172 CE2 KYN A 14 2.689 0.820 8.386 1.00 0.00 C HETATM 173 O KYN A 14 2.435 -0.842 2.023 1.00 0.00 O HETATM 0 HN1A KYN A 14 4.567 3.505 6.037 1.00 0.00 H new HETATM 0 HZ KYN A 14 1.852 0.695 10.363 1.00 0.00 H new HETATM 0 HN1 KYN A 14 4.685 4.680 7.352 1.00 0.00 H new HETATM 0 HE2 KYN A 14 2.329 -0.170 8.105 1.00 0.00 H new HETATM 0 HE1 KYN A 14 2.829 2.845 11.098 1.00 0.00 H new HETATM 0 HD1 KYN A 14 4.005 4.292 9.475 1.00 0.00 H new HETATM 0 HBA KYN A 14 3.425 -0.986 5.119 1.00 0.00 H new HETATM 0 HB KYN A 14 2.075 -0.543 6.145 1.00 0.00 H new HETATM 0 HA KYN A 14 1.073 -0.302 4.142 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 -4.211 -4.455 -3.573 1.00 0.00 C HETATM 186 O1 DKA A 1 -4.949 -3.537 -3.206 1.00 0.00 O HETATM 187 C2 DKA A 1 -4.168 -4.824 -5.086 1.00 0.00 C HETATM 188 C3 DKA A 1 -2.784 -4.746 -5.766 1.00 0.00 C HETATM 189 C4 DKA A 1 -2.508 -3.389 -6.443 1.00 0.00 C HETATM 190 C5 DKA A 1 -2.864 -3.370 -7.941 1.00 0.00 C HETATM 191 C6 DKA A 1 -2.021 -2.351 -8.729 1.00 0.00 C HETATM 192 C7 DKA A 1 -2.009 -2.632 -10.245 1.00 0.00 C HETATM 193 C8 DKA A 1 -1.185 -3.879 -10.612 1.00 0.00 C HETATM 194 C9 DKA A 1 -1.600 -4.495 -11.961 1.00 0.00 C HETATM 195 C10 DKA A 1 -1.064 -5.918 -12.157 1.00 0.00 C HETATM 0 H103 DKA A 1 0.025 -5.905 -12.119 1.00 0.00 H new HETATM 0 H102 DKA A 1 -1.447 -6.563 -11.366 1.00 0.00 H new HETATM 0 H101 DKA A 1 -1.389 -6.299 -13.125 1.00 0.00 H new HETATM 0 H92 DKA A 1 -2.688 -4.509 -12.029 1.00 0.00 H new HETATM 0 H91 DKA A 1 -1.238 -3.861 -12.771 1.00 0.00 H new HETATM 0 H82 DKA A 1 -0.129 -3.612 -10.650 1.00 0.00 H new HETATM 0 H81 DKA A 1 -1.297 -4.627 -9.827 1.00 0.00 H new HETATM 0 H72 DKA A 1 -3.033 -2.763 -10.594 1.00 0.00 H new HETATM 0 H71 DKA A 1 -1.602 -1.766 -10.768 1.00 0.00 H new HETATM 0 H62 DKA A 1 -2.412 -1.349 -8.553 1.00 0.00 H new HETATM 0 H61 DKA A 1 -0.998 -2.365 -8.353 1.00 0.00 H new HETATM 0 H52 DKA A 1 -2.713 -4.365 -8.361 1.00 0.00 H new HETATM 0 H51 DKA A 1 -3.921 -3.131 -8.058 1.00 0.00 H new HETATM 0 H42 DKA A 1 -3.078 -2.613 -5.932 1.00 0.00 H new HETATM 0 H41 DKA A 1 -1.454 -3.140 -6.324 1.00 0.00 H new HETATM 0 H32 DKA A 1 -2.011 -4.936 -5.021 1.00 0.00 H new HETATM 0 H31 DKA A 1 -2.709 -5.537 -6.512 1.00 0.00 H new HETATM 0 H22 DKA A 1 -4.551 -5.838 -5.203 1.00 0.00 H new HETATM 0 H21 DKA A 1 -4.850 -4.162 -5.620 1.00 0.00 H new