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 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 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 179:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 2 2.041 -7.438 -4.038 1.00 0.00 N ATOM 2 CA TRP A 2 2.696 -6.761 -2.887 1.00 0.00 C ATOM 3 C TRP A 2 1.733 -6.790 -1.659 1.00 0.00 C ATOM 4 O TRP A 2 1.946 -7.596 -0.750 1.00 0.00 O ATOM 5 CB TRP A 2 3.339 -5.381 -3.252 1.00 0.00 C ATOM 6 CG TRP A 2 4.827 -5.213 -2.890 1.00 0.00 C ATOM 7 CD1 TRP A 2 5.330 -5.073 -1.576 1.00 0.00 C ATOM 8 CD2 TRP A 2 5.942 -5.243 -3.710 1.00 0.00 C ATOM 9 NE1 TRP A 2 6.735 -5.008 -1.558 1.00 0.00 N ATOM 10 CE2 TRP A 2 7.094 -5.121 -2.890 1.00 0.00 C ATOM 11 CE3 TRP A 2 6.073 -5.404 -5.112 1.00 0.00 C ATOM 12 CZ2 TRP A 2 8.385 -5.149 -3.471 1.00 0.00 C ATOM 13 CZ3 TRP A 2 7.356 -5.430 -5.662 1.00 0.00 C ATOM 14 CH2 TRP A 2 8.495 -5.330 -4.852 1.00 0.00 C ATOM 0 HA TRP A 2 3.582 -7.320 -2.585 1.00 0.00 H new ATOM 0 HB2 TRP A 2 3.226 -5.222 -4.324 1.00 0.00 H new ATOM 0 HB3 TRP A 2 2.773 -4.595 -2.752 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.710 -5.022 -0.693 1.00 0.00 H new ATOM 0 HE1 TRP A 2 7.348 -4.902 -0.750 1.00 0.00 H new ATOM 0 HE3 TRP A 2 5.200 -5.504 -5.740 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 9.267 -5.033 -2.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 7.473 -5.529 -6.731 1.00 0.00 H new ATOM 0 HH2 TRP A 2 9.474 -5.394 -5.303 1.00 0.00 H new HETATM 25 N DSG A 3 0.645 -5.992 -1.592 1.00 0.00 N HETATM 26 CA DSG A 3 -0.132 -5.635 -0.377 1.00 0.00 C HETATM 27 C DSG A 3 0.018 -4.182 0.179 1.00 0.00 C HETATM 28 O DSG A 3 0.566 -4.030 1.277 1.00 0.00 O HETATM 29 CB DSG A 3 -1.613 -6.069 -0.617 1.00 0.00 C HETATM 30 CG DSG A 3 -1.913 -7.578 -0.475 1.00 0.00 C HETATM 31 OD1 DSG A 3 -2.082 -8.094 0.630 1.00 0.00 O HETATM 32 ND2 DSG A 3 -1.979 -8.315 -1.572 1.00 0.00 N HETATM 0 HD22 DSG A 3 -2.176 -9.314 -1.504 1.00 0.00 H new HETATM 0 HD21 DSG A 3 -1.833 -7.885 -2.485 1.00 0.00 H new HETATM 0 HB3 DSG A 3 -2.247 -5.526 0.084 1.00 0.00 H new HETATM 0 HB2 DSG A 3 -1.904 -5.755 -1.619 1.00 0.00 H new HETATM 0 HA DSG A 3 0.311 -6.188 0.451 1.00 0.00 H new ATOM 39 N ASP A 4 -0.566 -3.135 -0.420 1.00 0.00 N ATOM 40 CA ASP A 4 -0.275 -1.684 -0.523 1.00 0.00 C ATOM 41 C ASP A 4 1.120 -1.308 0.057 1.00 0.00 C ATOM 42 O ASP A 4 1.983 -2.194 0.153 1.00 0.00 O ATOM 43 CB ASP A 4 -1.573 -0.975 0.062 1.00 0.00 C ATOM 44 CG ASP A 4 -2.901 -1.823 0.063 1.00 0.00 C ATOM 45 OD1 ASP A 4 -3.114 -2.591 1.022 1.00 0.00 O ATOM 46 OD2 ASP A 4 -3.661 -1.688 -0.918 1.00 0.00 O ATOM 0 H ASP A 4 -1.420 -3.322 -0.946 1.00 0.00 H new ATOM 0 HA ASP A 4 -0.129 -1.319 -1.540 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.362 -0.671 1.087 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -1.751 -0.064 -0.510 1.00 0.00 H new ATOM 51 N THR A 5 1.493 -0.036 0.315 1.00 0.00 N ATOM 52 CA THR A 5 2.903 0.447 0.452 1.00 0.00 C ATOM 53 C THR A 5 3.119 1.822 -0.250 1.00 0.00 C ATOM 54 O THR A 5 3.148 1.857 -1.484 1.00 0.00 O ATOM 55 CB THR A 5 3.538 0.262 1.880 1.00 0.00 C ATOM 56 OG1 THR A 5 2.576 0.681 2.892 1.00 0.00 O ATOM 57 CG2 THR A 5 3.924 -1.188 2.243 1.00 0.00 C ATOM 0 H THR A 5 0.810 0.711 0.439 1.00 0.00 H new ATOM 0 HA THR A 5 3.527 -0.242 -0.118 1.00 0.00 H new ATOM 0 HB THR A 5 4.449 0.860 1.855 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.352 -1.210 3.245 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.036 -1.819 2.214 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.657 -1.560 1.527 1.00 0.00 H new ATOM 64 N GLY A 6 3.155 2.986 0.433 1.00 0.00 N ATOM 65 CA GLY A 6 3.813 4.236 -0.027 1.00 0.00 C ATOM 66 C GLY A 6 2.723 5.316 -0.291 1.00 0.00 C ATOM 67 O GLY A 6 1.607 5.171 0.218 1.00 0.00 O ATOM 0 H GLY A 6 2.715 3.089 1.347 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.518 4.589 0.726 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.384 4.048 -0.936 1.00 0.00 H new HETATM 71 N ORN A 7 2.935 6.373 -1.100 1.00 0.00 N HETATM 72 CA ORN A 7 1.903 7.274 -1.668 1.00 0.00 C HETATM 73 CB ORN A 7 2.654 8.596 -2.048 1.00 0.00 C HETATM 74 CG ORN A 7 3.521 8.539 -3.324 1.00 0.00 C HETATM 75 CD ORN A 7 4.982 8.145 -3.039 1.00 0.00 C HETATM 76 NE ORN A 7 5.292 6.807 -3.573 1.00 0.00 N HETATM 77 C ORN A 7 1.165 6.644 -2.888 1.00 0.00 C HETATM 78 O ORN A 7 1.822 6.378 -3.899 1.00 0.00 O HETATM 0 HG3 ORN A 7 3.086 7.822 -4.021 1.00 0.00 H new HETATM 0 HG2 ORN A 7 3.502 9.512 -3.814 1.00 0.00 H new HETATM 0 HE2 ORN A 7 6.227 6.415 -3.457 1.00 0.00 H new HETATM 0 HE1 ORN A 7 4.572 6.272 -4.059 1.00 0.00 H new HETATM 0 HD3 ORN A 7 5.652 8.880 -3.484 1.00 0.00 H new HETATM 0 HD2 ORN A 7 5.161 8.160 -1.964 1.00 0.00 H new HETATM 0 HB3 ORN A 7 1.915 9.388 -2.170 1.00 0.00 H new HETATM 0 HB2 ORN A 7 3.292 8.881 -1.212 1.00 0.00 H new HETATM 0 HA ORN A 7 1.111 7.464 -0.943 1.00 0.00 H new HETATM 0 H ORN A 7 3.903 6.686 -1.032 1.00 0.00 H new ATOM 90 N ASP A 8 -0.177 6.504 -2.916 1.00 0.00 N ATOM 91 CA ASP A 8 -0.979 5.469 -3.622 1.00 0.00 C ATOM 92 C ASP A 8 -2.100 4.972 -2.659 1.00 0.00 C ATOM 93 O ASP A 8 -1.970 5.182 -1.448 1.00 0.00 O ATOM 94 CB ASP A 8 -0.012 4.323 -4.038 1.00 0.00 C ATOM 95 CG ASP A 8 -0.208 2.996 -3.294 1.00 0.00 C ATOM 96 OD1 ASP A 8 0.268 2.864 -2.147 1.00 0.00 O ATOM 97 OD2 ASP A 8 -0.841 2.078 -3.861 1.00 0.00 O ATOM 0 H ASP A 8 -0.777 7.156 -2.411 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.459 5.860 -4.519 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.128 4.142 -5.107 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.013 4.660 -3.882 1.00 0.00 H new HETATM 102 N DAL A 9 -3.235 4.389 -3.096 1.00 0.00 N HETATM 103 CA DAL A 9 -4.212 3.629 -2.268 1.00 0.00 C HETATM 104 CB DAL A 9 -4.101 2.091 -2.171 1.00 0.00 C HETATM 105 C DAL A 9 -5.659 4.201 -2.380 1.00 0.00 C HETATM 106 O DAL A 9 -5.934 4.955 -3.316 1.00 0.00 O HETATM 0 HB3 DAL A 9 -4.200 1.656 -3.165 1.00 0.00 H new HETATM 0 HB2 DAL A 9 -3.131 1.822 -1.752 1.00 0.00 H new HETATM 0 HB1 DAL A 9 -4.893 1.709 -1.527 1.00 0.00 H new HETATM 0 HA DAL A 9 -3.856 3.840 -1.260 1.00 0.00 H new ATOM 112 N ASP A 10 -6.622 3.883 -1.490 1.00 0.00 N ATOM 113 CA ASP A 10 -7.938 4.570 -1.344 1.00 0.00 C ATOM 114 C ASP A 10 -8.055 5.184 0.088 1.00 0.00 C ATOM 115 O ASP A 10 -8.899 6.056 0.299 1.00 0.00 O ATOM 116 CB ASP A 10 -9.078 3.596 -1.762 1.00 0.00 C ATOM 117 CG ASP A 10 -9.990 4.052 -2.907 1.00 0.00 C ATOM 118 OD1 ASP A 10 -9.528 4.052 -4.069 1.00 0.00 O ATOM 119 OD2 ASP A 10 -11.160 4.424 -2.661 1.00 0.00 O ATOM 0 H ASP A 10 -6.508 3.116 -0.827 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.030 5.421 -2.019 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.626 2.645 -2.045 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.700 3.405 -0.887 1.00 0.00 H new ATOM 124 N GLY A 11 -7.187 4.849 1.065 1.00 0.00 N ATOM 125 CA GLY A 11 -7.409 5.048 2.522 1.00 0.00 C ATOM 126 C GLY A 11 -6.095 5.524 3.211 1.00 0.00 C ATOM 127 O GLY A 11 -6.174 6.202 4.237 1.00 0.00 O ATOM 0 H GLY A 11 -6.284 4.420 0.861 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -8.197 5.784 2.679 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.748 4.117 2.975 1.00 0.00 H new HETATM 131 N DSN A 12 -4.874 5.195 2.737 1.00 0.00 N HETATM 132 CA DSN A 12 -3.590 5.807 3.179 1.00 0.00 C HETATM 133 C DSN A 12 -2.514 4.728 3.508 1.00 0.00 C HETATM 134 O DSN A 12 -2.614 3.617 2.969 1.00 0.00 O HETATM 135 CB DSN A 12 -3.328 7.174 2.494 1.00 0.00 C HETATM 136 OG DSN A 12 -2.455 7.020 1.381 1.00 0.00 O HETATM 0 HG DSN A 12 -2.303 7.892 0.961 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -4.272 7.608 2.165 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -2.891 7.868 3.212 1.00 0.00 H new HETATM 0 HA DSN A 12 -3.584 6.230 4.184 1.00 0.00 H new HETATM 0 H DSN A 12 -4.963 4.180 2.681 1.00 0.00 H new HETATM 142 N LME A 13 -1.445 4.963 4.297 1.00 0.00 N HETATM 143 CA LME A 13 -0.107 4.316 4.217 1.00 0.00 C HETATM 144 CB LME A 13 1.127 5.285 4.437 1.00 0.00 C HETATM 145 C1 LME A 13 2.211 5.129 3.333 1.00 0.00 C HETATM 146 CG LME A 13 0.720 6.794 4.507 1.00 0.00 C HETATM 147 CD LME A 13 1.676 7.744 5.243 1.00 0.00 C HETATM 148 OE1 LME A 13 1.487 7.976 6.457 1.00 0.00 O HETATM 149 OE2 LME A 13 2.608 8.282 4.603 1.00 0.00 O HETATM 150 C LME A 13 -0.072 2.857 4.768 1.00 0.00 C HETATM 151 O LME A 13 -0.851 2.536 5.667 1.00 0.00 O HETATM 0 HG3 LME A 13 0.599 7.159 3.487 1.00 0.00 H new HETATM 0 HG2 LME A 13 -0.257 6.859 4.987 1.00 0.00 H new HETATM 0 HE2 LME A 13 3.115 8.873 5.198 1.00 0.00 H new HETATM 0 HB LME A 13 1.537 4.982 5.401 1.00 0.00 H new HETATM 0 HA LME A 13 0.081 4.102 3.165 1.00 0.00 H new HETATM 0 H2 LME A 13 -1.517 5.963 4.482 1.00 0.00 H new HETATM 0 H13 LME A 13 2.585 4.105 3.332 1.00 0.00 H new HETATM 0 H12 LME A 13 1.775 5.357 2.360 1.00 0.00 H new HETATM 0 H11 LME A 13 3.034 5.816 3.532 1.00 0.00 H new HETATM 160 C KYN A 14 1.526 -0.129 3.302 1.00 0.00 C HETATM 161 N KYN A 14 0.868 1.966 4.370 1.00 0.00 N HETATM 162 C1 KYN A 14 0.106 -0.954 6.569 1.00 0.00 C HETATM 163 N1 KYN A 14 -1.579 -2.203 8.794 1.00 0.00 N HETATM 164 O2 KYN A 14 -1.067 -0.726 6.276 1.00 0.00 O HETATM 165 CA KYN A 14 0.730 0.487 4.480 1.00 0.00 C HETATM 166 CB KYN A 14 1.137 0.007 5.900 1.00 0.00 C HETATM 167 CG KYN A 14 -0.360 -2.672 8.516 1.00 0.00 C HETATM 168 CZ KYN A 14 2.210 -3.710 8.166 1.00 0.00 C HETATM 169 CD1 KYN A 14 0.074 -3.772 9.265 1.00 0.00 C HETATM 170 CD2 KYN A 14 0.485 -2.109 7.514 1.00 0.00 C HETATM 171 CE1 KYN A 14 1.364 -4.257 9.115 1.00 0.00 C HETATM 172 CE2 KYN A 14 1.778 -2.655 7.374 1.00 0.00 C HETATM 173 O KYN A 14 1.256 -1.231 2.810 1.00 0.00 O HETATM 0 HN1A KYN A 14 -1.947 -1.403 8.280 1.00 0.00 H new HETATM 0 HZ KYN A 14 3.217 -4.108 8.040 1.00 0.00 H new HETATM 0 HN1 KYN A 14 -2.142 -2.645 9.521 1.00 0.00 H new HETATM 0 HE2 KYN A 14 2.454 -2.239 6.627 1.00 0.00 H new HETATM 0 HE1 KYN A 14 1.714 -5.073 9.747 1.00 0.00 H new HETATM 0 HD1 KYN A 14 -0.606 -4.250 9.970 1.00 0.00 H new HETATM 0 HBA KYN A 14 1.274 0.878 6.541 1.00 0.00 H new HETATM 0 HB KYN A 14 2.101 -0.498 5.838 1.00 0.00 H new HETATM 0 HA KYN A 14 -0.301 0.147 4.385 1.00 0.00 H new HETATM 0 H KYN A 14 1.414 2.372 3.611 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 1.900 -8.772 -4.181 1.00 0.00 C HETATM 186 O1 DKA A 1 2.752 -9.518 -3.693 1.00 0.00 O HETATM 187 C2 DKA A 1 0.728 -9.403 -4.994 1.00 0.00 C HETATM 188 C3 DKA A 1 0.925 -9.501 -6.521 1.00 0.00 C HETATM 189 C4 DKA A 1 -0.400 -9.499 -7.312 1.00 0.00 C HETATM 190 C5 DKA A 1 -0.201 -9.434 -8.837 1.00 0.00 C HETATM 191 C6 DKA A 1 -1.450 -9.894 -9.610 1.00 0.00 C HETATM 192 C7 DKA A 1 -1.577 -9.225 -10.992 1.00 0.00 C HETATM 193 C8 DKA A 1 -0.356 -9.485 -11.896 1.00 0.00 C HETATM 194 C9 DKA A 1 -0.420 -8.709 -13.224 1.00 0.00 C HETATM 195 C10 DKA A 1 -1.738 -8.924 -13.977 1.00 0.00 C HETATM 0 H103 DKA A 1 -1.858 -9.983 -14.205 1.00 0.00 H new HETATM 0 H102 DKA A 1 -2.570 -8.590 -13.357 1.00 0.00 H new HETATM 0 H101 DKA A 1 -1.724 -8.352 -14.905 1.00 0.00 H new HETATM 0 H92 DKA A 1 -0.291 -7.645 -13.024 1.00 0.00 H new HETATM 0 H91 DKA A 1 0.410 -9.017 -13.860 1.00 0.00 H new HETATM 0 H82 DKA A 1 0.552 -9.206 -11.361 1.00 0.00 H new HETATM 0 H81 DKA A 1 -0.287 -10.552 -12.107 1.00 0.00 H new HETATM 0 H72 DKA A 1 -2.475 -9.593 -11.488 1.00 0.00 H new HETATM 0 H71 DKA A 1 -1.703 -8.150 -10.860 1.00 0.00 H new HETATM 0 H62 DKA A 1 -1.415 -10.976 -9.737 1.00 0.00 H new HETATM 0 H61 DKA A 1 -2.339 -9.671 -9.020 1.00 0.00 H new HETATM 0 H52 DKA A 1 0.046 -8.412 -9.126 1.00 0.00 H new HETATM 0 H51 DKA A 1 0.647 -10.058 -9.117 1.00 0.00 H new HETATM 0 H42 DKA A 1 -0.964 -10.398 -7.065 1.00 0.00 H new HETATM 0 H41 DKA A 1 -1.003 -8.648 -6.995 1.00 0.00 H new HETATM 0 H32 DKA A 1 1.540 -8.665 -6.855 1.00 0.00 H new HETATM 0 H31 DKA A 1 1.475 -10.413 -6.751 1.00 0.00 H new HETATM 0 H22 DKA A 1 0.546 -10.406 -4.608 1.00 0.00 H new HETATM 0 H21 DKA A 1 -0.173 -8.820 -4.803 1.00 0.00 H new