USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, 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 7 ORN H : 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 Set 1.1: A 12 DSN OG : rot 180:sc= -0.395 USER MOD Set 1.2: A 13 LME OE2 : rot 28:sc= 0.5 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 2 -1.836 -6.801 -2.509 1.00 0.00 N ATOM 2 CA TRP A 2 -0.756 -5.969 -3.102 1.00 0.00 C ATOM 3 C TRP A 2 0.408 -5.825 -2.071 1.00 0.00 C ATOM 4 O TRP A 2 1.387 -6.567 -2.166 1.00 0.00 O ATOM 5 CB TRP A 2 -1.277 -4.659 -3.779 1.00 0.00 C ATOM 6 CG TRP A 2 -0.866 -4.449 -5.250 1.00 0.00 C ATOM 7 CD1 TRP A 2 0.451 -4.197 -5.695 1.00 0.00 C ATOM 8 CD2 TRP A 2 -1.637 -4.524 -6.398 1.00 0.00 C ATOM 9 NE1 TRP A 2 0.519 -4.105 -7.097 1.00 0.00 N ATOM 10 CE2 TRP A 2 -0.784 -4.318 -7.513 1.00 0.00 C ATOM 11 CE3 TRP A 2 -3.011 -4.813 -6.590 1.00 0.00 C ATOM 12 CZ2 TRP A 2 -1.305 -4.386 -8.827 1.00 0.00 C ATOM 13 CZ3 TRP A 2 -3.492 -4.916 -7.897 1.00 0.00 C ATOM 14 CH2 TRP A 2 -2.656 -4.693 -8.997 1.00 0.00 C ATOM 0 HA TRP A 2 -0.324 -6.478 -3.963 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.365 -4.652 -3.722 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.922 -3.808 -3.198 1.00 0.00 H new ATOM 0 HD1 TRP A 2 1.302 -4.088 -5.039 1.00 0.00 H new ATOM 0 HE1 TRP A 2 1.340 -3.923 -7.674 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -3.670 -4.950 -5.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -0.670 -4.204 -9.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -4.528 -5.172 -8.062 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -3.063 -4.760 -9.995 1.00 0.00 H new HETATM 25 N DSG A 3 0.319 -4.979 -1.022 1.00 0.00 N HETATM 26 CA DSG A 3 1.469 -4.374 -0.300 1.00 0.00 C HETATM 27 C DSG A 3 1.974 -2.979 -0.778 1.00 0.00 C HETATM 28 O DSG A 3 3.193 -2.776 -0.827 1.00 0.00 O HETATM 29 CB DSG A 3 1.163 -4.448 1.229 1.00 0.00 C HETATM 30 CG DSG A 3 -0.322 -4.307 1.635 1.00 0.00 C HETATM 31 OD1 DSG A 3 -0.926 -3.245 1.489 1.00 0.00 O HETATM 32 ND2 DSG A 3 -0.940 -5.363 2.142 1.00 0.00 N HETATM 0 HD22 DSG A 3 -1.920 -5.297 2.418 1.00 0.00 H new HETATM 0 HD21 DSG A 3 -0.436 -6.242 2.256 1.00 0.00 H new HETATM 0 HB3 DSG A 3 1.532 -5.401 1.607 1.00 0.00 H new HETATM 0 HB2 DSG A 3 1.731 -3.665 1.731 1.00 0.00 H new HETATM 0 HA DSG A 3 2.345 -4.972 -0.554 1.00 0.00 H new ATOM 39 N ASP A 4 1.139 -2.001 -1.187 1.00 0.00 N ATOM 40 CA ASP A 4 1.502 -0.893 -2.113 1.00 0.00 C ATOM 41 C ASP A 4 2.461 0.095 -1.381 1.00 0.00 C ATOM 42 O ASP A 4 3.421 0.562 -1.994 1.00 0.00 O ATOM 43 CB ASP A 4 0.204 -0.277 -2.716 1.00 0.00 C ATOM 44 CG ASP A 4 0.199 -0.044 -4.232 1.00 0.00 C ATOM 45 OD1 ASP A 4 1.229 0.387 -4.799 1.00 0.00 O ATOM 46 OD2 ASP A 4 -0.852 -0.283 -4.866 1.00 0.00 O ATOM 0 H ASP A 4 0.168 -1.953 -0.878 1.00 0.00 H new ATOM 0 HA ASP A 4 2.068 -1.242 -2.977 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.632 -0.932 -2.468 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.018 0.677 -2.223 1.00 0.00 H new ATOM 51 N THR A 5 2.243 0.484 -0.106 1.00 0.00 N ATOM 52 CA THR A 5 3.292 0.955 0.839 1.00 0.00 C ATOM 53 C THR A 5 3.483 2.503 0.788 1.00 0.00 C ATOM 54 O THR A 5 4.322 2.985 0.020 1.00 0.00 O ATOM 55 CB THR A 5 3.246 0.281 2.260 1.00 0.00 C ATOM 56 OG1 THR A 5 1.998 0.654 2.915 1.00 0.00 O ATOM 57 CG2 THR A 5 3.284 -1.262 2.258 1.00 0.00 C ATOM 0 H THR A 5 1.312 0.481 0.310 1.00 0.00 H new ATOM 0 HA THR A 5 4.244 0.570 0.472 1.00 0.00 H new ATOM 0 HB THR A 5 4.143 0.634 2.769 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.248 -1.628 3.284 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.427 -1.646 1.705 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.204 -1.603 1.783 1.00 0.00 H new ATOM 64 N GLY A 6 2.672 3.337 1.469 1.00 0.00 N ATOM 65 CA GLY A 6 2.531 4.796 1.222 1.00 0.00 C ATOM 66 C GLY A 6 2.295 5.032 -0.299 1.00 0.00 C ATOM 67 O GLY A 6 2.029 4.064 -1.017 1.00 0.00 O ATOM 0 H GLY A 6 2.077 3.009 2.230 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.698 5.197 1.799 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.428 5.322 1.550 1.00 0.00 H new HETATM 71 N ORN A 7 2.493 6.235 -0.877 1.00 0.00 N HETATM 72 CA ORN A 7 1.796 6.756 -2.084 1.00 0.00 C HETATM 73 CB ORN A 7 2.827 6.741 -3.258 1.00 0.00 C HETATM 74 CG ORN A 7 2.479 7.660 -4.454 1.00 0.00 C HETATM 75 CD ORN A 7 2.910 7.073 -5.808 1.00 0.00 C HETATM 76 NE ORN A 7 2.710 8.039 -6.902 1.00 0.00 N HETATM 77 C ORN A 7 0.511 5.936 -2.410 1.00 0.00 C HETATM 78 O ORN A 7 -0.551 6.259 -1.872 1.00 0.00 O HETATM 0 HG3 ORN A 7 1.404 7.838 -4.467 1.00 0.00 H new HETATM 0 HG2 ORN A 7 2.961 8.628 -4.314 1.00 0.00 H new HETATM 0 HE2 ORN A 7 2.954 7.784 -7.859 1.00 0.00 H new HETATM 0 HE1 ORN A 7 2.328 8.963 -6.703 1.00 0.00 H new HETATM 0 HD3 ORN A 7 3.960 6.784 -5.763 1.00 0.00 H new HETATM 0 HD2 ORN A 7 2.339 6.167 -6.012 1.00 0.00 H new HETATM 0 HB3 ORN A 7 3.802 7.033 -2.868 1.00 0.00 H new HETATM 0 HB2 ORN A 7 2.923 5.718 -3.623 1.00 0.00 H new HETATM 0 HA ORN A 7 1.447 7.774 -1.912 1.00 0.00 H new ATOM 90 N ASP A 8 0.517 4.894 -3.267 1.00 0.00 N ATOM 91 CA ASP A 8 -0.691 4.284 -3.886 1.00 0.00 C ATOM 92 C ASP A 8 -1.550 3.626 -2.764 1.00 0.00 C ATOM 93 O ASP A 8 -0.999 3.298 -1.711 1.00 0.00 O ATOM 94 CB ASP A 8 -0.198 3.247 -4.935 1.00 0.00 C ATOM 95 CG ASP A 8 -0.093 3.767 -6.374 1.00 0.00 C ATOM 96 OD1 ASP A 8 0.972 4.296 -6.758 1.00 0.00 O ATOM 97 OD2 ASP A 8 -1.082 3.642 -7.131 1.00 0.00 O ATOM 0 H ASP A 8 1.381 4.438 -3.559 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.318 5.021 -4.387 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.781 2.881 -4.627 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.876 2.393 -4.924 1.00 0.00 H new HETATM 102 N DAL A 9 -2.869 3.379 -2.914 1.00 0.00 N HETATM 103 CA DAL A 9 -3.699 2.536 -2.010 1.00 0.00 C HETATM 104 CB DAL A 9 -3.404 1.023 -1.885 1.00 0.00 C HETATM 105 C DAL A 9 -5.208 2.932 -2.041 1.00 0.00 C HETATM 106 O DAL A 9 -5.742 3.148 -3.131 1.00 0.00 O HETATM 0 HB3 DAL A 9 -3.511 0.550 -2.861 1.00 0.00 H new HETATM 0 HB2 DAL A 9 -2.387 0.880 -1.521 1.00 0.00 H new HETATM 0 HB1 DAL A 9 -4.107 0.572 -1.184 1.00 0.00 H new HETATM 0 HA DAL A 9 -3.308 2.819 -1.033 1.00 0.00 H new ATOM 112 N ASP A 10 -5.958 3.001 -0.922 1.00 0.00 N ATOM 113 CA ASP A 10 -7.207 3.799 -0.754 1.00 0.00 C ATOM 114 C ASP A 10 -6.996 4.880 0.357 1.00 0.00 C ATOM 115 O ASP A 10 -7.755 5.850 0.397 1.00 0.00 O ATOM 116 CB ASP A 10 -8.416 2.841 -0.542 1.00 0.00 C ATOM 117 CG ASP A 10 -9.621 3.040 -1.469 1.00 0.00 C ATOM 118 OD1 ASP A 10 -10.038 4.206 -1.655 1.00 0.00 O ATOM 119 OD2 ASP A 10 -10.173 2.049 -1.999 1.00 0.00 O ATOM 0 H ASP A 10 -5.709 2.488 -0.077 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.447 4.363 -1.655 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.063 1.816 -0.658 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.757 2.946 0.488 1.00 0.00 H new ATOM 124 N GLY A 11 -5.934 4.833 1.186 1.00 0.00 N ATOM 125 CA GLY A 11 -5.785 5.619 2.440 1.00 0.00 C ATOM 126 C GLY A 11 -6.150 4.737 3.672 1.00 0.00 C ATOM 127 O GLY A 11 -7.342 4.549 3.933 1.00 0.00 O ATOM 0 H GLY A 11 -5.131 4.232 1.002 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -4.761 5.980 2.532 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.431 6.497 2.407 1.00 0.00 H new HETATM 131 N DSN A 12 -5.218 4.270 4.529 1.00 0.00 N HETATM 132 CA DSN A 12 -3.777 4.070 4.214 1.00 0.00 C HETATM 133 C DSN A 12 -3.070 5.414 3.861 1.00 0.00 C HETATM 134 O DSN A 12 -3.672 6.474 4.096 1.00 0.00 O HETATM 135 CB DSN A 12 -3.172 2.877 5.025 1.00 0.00 C HETATM 136 OG DSN A 12 -2.375 3.360 6.098 1.00 0.00 O HETATM 0 HG DSN A 12 -2.005 2.602 6.597 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -3.974 2.249 5.413 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -2.568 2.252 4.368 1.00 0.00 H new HETATM 0 HA DSN A 12 -3.532 3.623 3.251 1.00 0.00 H new HETATM 142 N LME A 13 -1.800 5.504 3.399 1.00 0.00 N HETATM 143 CA LME A 13 -0.688 4.565 3.695 1.00 0.00 C HETATM 144 CB LME A 13 0.073 4.818 5.062 1.00 0.00 C HETATM 145 C1 LME A 13 1.618 4.795 4.893 1.00 0.00 C HETATM 146 CG LME A 13 -0.319 6.164 5.757 1.00 0.00 C HETATM 147 CD LME A 13 -0.401 6.149 7.292 1.00 0.00 C HETATM 148 OE1 LME A 13 0.486 6.738 7.950 1.00 0.00 O HETATM 149 OE2 LME A 13 -1.361 5.567 7.843 1.00 0.00 O HETATM 150 C LME A 13 -0.928 3.104 3.196 1.00 0.00 C HETATM 151 O LME A 13 -1.845 2.870 2.408 1.00 0.00 O HETATM 0 HG3 LME A 13 0.406 6.923 5.462 1.00 0.00 H new HETATM 0 HG2 LME A 13 -1.287 6.479 5.367 1.00 0.00 H new HETATM 0 HE2 LME A 13 -1.685 4.848 7.262 1.00 0.00 H new HETATM 0 HB LME A 13 -0.244 3.991 5.697 1.00 0.00 H new HETATM 0 HA LME A 13 0.129 4.842 3.029 1.00 0.00 H new HETATM 0 H13 LME A 13 1.928 3.822 4.511 1.00 0.00 H new HETATM 0 H12 LME A 13 1.919 5.573 4.192 1.00 0.00 H new HETATM 0 H11 LME A 13 2.092 4.973 5.858 1.00 0.00 H new HETATM 160 C KYN A 14 0.790 0.030 2.636 1.00 0.00 C HETATM 161 N KYN A 14 -0.068 2.111 3.511 1.00 0.00 N HETATM 162 C1 KYN A 14 -0.862 -1.436 4.968 1.00 0.00 C HETATM 163 N1 KYN A 14 -0.038 -4.256 5.753 1.00 0.00 N HETATM 164 O2 KYN A 14 -0.749 -2.019 3.886 1.00 0.00 O HETATM 165 CA KYN A 14 -0.360 0.653 3.466 1.00 0.00 C HETATM 166 CB KYN A 14 -0.565 0.088 4.902 1.00 0.00 C HETATM 167 CG KYN A 14 -0.862 -3.548 6.530 1.00 0.00 C HETATM 168 CZ KYN A 14 -2.497 -2.183 8.338 1.00 0.00 C HETATM 169 CD1 KYN A 14 -1.327 -4.180 7.689 1.00 0.00 C HETATM 170 CD2 KYN A 14 -1.264 -2.213 6.229 1.00 0.00 C HETATM 171 CE1 KYN A 14 -2.114 -3.488 8.597 1.00 0.00 C HETATM 172 CE2 KYN A 14 -2.094 -1.561 7.165 1.00 0.00 C HETATM 173 O KYN A 14 0.633 -0.879 1.821 1.00 0.00 O HETATM 0 HN1A KYN A 14 0.332 -3.846 4.895 1.00 0.00 H new HETATM 0 HZ KYN A 14 -3.115 -1.644 9.056 1.00 0.00 H new HETATM 0 HN1 KYN A 14 0.221 -5.207 6.017 1.00 0.00 H new HETATM 0 HE2 KYN A 14 -2.427 -0.543 6.962 1.00 0.00 H new HETATM 0 HE1 KYN A 14 -2.433 -3.974 9.519 1.00 0.00 H new HETATM 0 HD1 KYN A 14 -1.069 -5.222 7.879 1.00 0.00 H new HETATM 0 HBA KYN A 14 -1.388 0.625 5.374 1.00 0.00 H new HETATM 0 HB KYN A 14 0.329 0.295 5.490 1.00 0.00 H new HETATM 0 HA KYN A 14 -1.302 0.402 2.979 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 -1.967 -8.137 -2.653 1.00 0.00 C HETATM 186 O1 DKA A 1 -3.081 -8.646 -2.517 1.00 0.00 O HETATM 187 C2 DKA A 1 -0.748 -9.064 -2.944 1.00 0.00 C HETATM 188 C3 DKA A 1 -0.732 -10.420 -2.207 1.00 0.00 C HETATM 189 C4 DKA A 1 -1.541 -11.520 -2.924 1.00 0.00 C HETATM 190 C5 DKA A 1 -2.118 -12.574 -1.963 1.00 0.00 C HETATM 191 C6 DKA A 1 -2.768 -13.754 -2.711 1.00 0.00 C HETATM 192 C7 DKA A 1 -3.806 -13.300 -3.754 1.00 0.00 C HETATM 193 C8 DKA A 1 -4.910 -14.348 -3.991 1.00 0.00 C HETATM 194 C9 DKA A 1 -6.043 -14.268 -2.948 1.00 0.00 C HETATM 195 C10 DKA A 1 -6.643 -15.638 -2.614 1.00 0.00 C HETATM 0 H103 DKA A 1 -7.055 -16.085 -3.519 1.00 0.00 H new HETATM 0 H102 DKA A 1 -5.866 -16.287 -2.211 1.00 0.00 H new HETATM 0 H101 DKA A 1 -7.435 -15.518 -1.875 1.00 0.00 H new HETATM 0 H92 DKA A 1 -5.658 -13.813 -2.035 1.00 0.00 H new HETATM 0 H91 DKA A 1 -6.830 -13.614 -3.323 1.00 0.00 H new HETATM 0 H82 DKA A 1 -5.329 -14.209 -4.988 1.00 0.00 H new HETATM 0 H81 DKA A 1 -4.470 -15.345 -3.967 1.00 0.00 H new HETATM 0 H72 DKA A 1 -4.262 -12.367 -3.424 1.00 0.00 H new HETATM 0 H71 DKA A 1 -3.300 -13.092 -4.697 1.00 0.00 H new HETATM 0 H62 DKA A 1 -1.991 -14.336 -3.207 1.00 0.00 H new HETATM 0 H61 DKA A 1 -3.249 -14.415 -1.990 1.00 0.00 H new HETATM 0 H52 DKA A 1 -1.323 -12.949 -1.319 1.00 0.00 H new HETATM 0 H51 DKA A 1 -2.859 -12.105 -1.315 1.00 0.00 H new HETATM 0 H42 DKA A 1 -2.358 -11.058 -3.478 1.00 0.00 H new HETATM 0 H41 DKA A 1 -0.901 -12.015 -3.654 1.00 0.00 H new HETATM 0 H32 DKA A 1 0.300 -10.753 -2.097 1.00 0.00 H new HETATM 0 H31 DKA A 1 -1.131 -10.283 -1.202 1.00 0.00 H new HETATM 0 H22 DKA A 1 -0.712 -9.256 -4.016 1.00 0.00 H new HETATM 0 H21 DKA A 1 0.163 -8.523 -2.687 1.00 0.00 H new