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 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 Single : A 12 DSN OG : rot 180:sc= -0.254 USER MOD Single : A 13 LME OE2 : rot 166:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 2 -1.399 -7.987 -0.068 1.00 0.00 N ATOM 2 CA TRP A 2 -2.088 -6.668 -0.038 1.00 0.00 C ATOM 3 C TRP A 2 -1.276 -5.645 -0.892 1.00 0.00 C ATOM 4 O TRP A 2 -1.743 -5.252 -1.963 1.00 0.00 O ATOM 5 CB TRP A 2 -2.512 -6.219 1.400 1.00 0.00 C ATOM 6 CG TRP A 2 -4.007 -5.909 1.600 1.00 0.00 C ATOM 7 CD1 TRP A 2 -4.672 -4.760 1.116 1.00 0.00 C ATOM 8 CD2 TRP A 2 -4.954 -6.597 2.341 1.00 0.00 C ATOM 9 NE1 TRP A 2 -6.014 -4.717 1.532 1.00 0.00 N ATOM 10 CE2 TRP A 2 -6.167 -5.863 2.295 1.00 0.00 C ATOM 11 CE3 TRP A 2 -4.881 -7.815 3.062 1.00 0.00 C ATOM 12 CZ2 TRP A 2 -7.325 -6.361 2.940 1.00 0.00 C ATOM 13 CZ3 TRP A 2 -6.043 -8.305 3.659 1.00 0.00 C ATOM 14 CH2 TRP A 2 -7.249 -7.592 3.595 1.00 0.00 C ATOM 0 HA TRP A 2 -3.063 -6.745 -0.519 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -2.227 -7.003 2.102 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.939 -5.330 1.665 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -4.205 -4.005 0.500 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -6.714 -4.006 1.321 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -3.948 -8.351 3.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.248 -5.800 2.926 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -6.013 -9.251 4.180 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -8.134 -8.002 4.060 1.00 0.00 H new HETATM 25 N DSG A 3 -0.136 -5.091 -0.426 1.00 0.00 N HETATM 26 CA DSG A 3 0.422 -3.762 -0.796 1.00 0.00 C HETATM 27 C DSG A 3 0.189 -2.580 0.195 1.00 0.00 C HETATM 28 O DSG A 3 0.096 -2.840 1.404 1.00 0.00 O HETATM 29 CB DSG A 3 1.916 -3.969 -1.198 1.00 0.00 C HETATM 30 CG DSG A 3 2.226 -5.216 -2.056 1.00 0.00 C HETATM 31 OD1 DSG A 3 1.678 -5.396 -3.142 1.00 0.00 O HETATM 32 ND2 DSG A 3 3.097 -6.099 -1.595 1.00 0.00 N HETATM 0 HD22 DSG A 3 3.319 -6.931 -2.143 1.00 0.00 H new HETATM 0 HD21 DSG A 3 3.547 -5.948 -0.692 1.00 0.00 H new HETATM 0 HB3 DSG A 3 2.249 -3.086 -1.744 1.00 0.00 H new HETATM 0 HB2 DSG A 3 2.511 -4.024 -0.287 1.00 0.00 H new HETATM 0 HA DSG A 3 -0.162 -3.400 -1.642 1.00 0.00 H new ATOM 39 N ASP A 4 0.149 -1.286 -0.184 1.00 0.00 N ATOM 40 CA ASP A 4 0.735 -0.724 -1.430 1.00 0.00 C ATOM 41 C ASP A 4 2.211 -0.298 -1.164 1.00 0.00 C ATOM 42 O ASP A 4 3.118 -0.906 -1.736 1.00 0.00 O ATOM 43 CB ASP A 4 -0.206 0.382 -1.997 1.00 0.00 C ATOM 44 CG ASP A 4 -0.459 0.347 -3.512 1.00 0.00 C ATOM 45 OD1 ASP A 4 -1.291 -0.476 -3.953 1.00 0.00 O ATOM 46 OD2 ASP A 4 0.148 1.143 -4.263 1.00 0.00 O ATOM 0 H ASP A 4 -0.307 -0.574 0.386 1.00 0.00 H new ATOM 0 HA ASP A 4 0.798 -1.469 -2.224 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.167 0.308 -1.488 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.216 1.354 -1.743 1.00 0.00 H new ATOM 51 N THR A 5 2.530 0.634 -0.240 1.00 0.00 N ATOM 52 CA THR A 5 3.824 1.363 -0.150 1.00 0.00 C ATOM 53 C THR A 5 3.659 2.898 -0.369 1.00 0.00 C ATOM 54 O THR A 5 3.493 3.317 -1.518 1.00 0.00 O ATOM 55 CB THR A 5 4.750 0.898 1.033 1.00 0.00 C ATOM 56 OG1 THR A 5 4.006 1.019 2.281 1.00 0.00 O ATOM 57 CG2 THR A 5 5.218 -0.569 0.964 1.00 0.00 C ATOM 0 H THR A 5 1.875 0.912 0.491 1.00 0.00 H new ATOM 0 HA THR A 5 4.424 1.054 -1.006 1.00 0.00 H new ATOM 0 HB THR A 5 5.633 1.534 0.968 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.850 -0.790 1.824 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.350 -1.229 0.973 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.785 -0.727 0.047 1.00 0.00 H new ATOM 64 N GLY A 6 3.585 3.769 0.658 1.00 0.00 N ATOM 65 CA GLY A 6 3.924 5.213 0.590 1.00 0.00 C ATOM 66 C GLY A 6 2.810 5.962 -0.201 1.00 0.00 C ATOM 67 O GLY A 6 1.658 5.520 -0.150 1.00 0.00 O ATOM 0 H GLY A 6 3.279 3.482 1.588 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.014 5.626 1.595 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.889 5.350 0.102 1.00 0.00 H new HETATM 71 N ORN A 7 3.043 7.141 -0.816 1.00 0.00 N HETATM 72 CA ORN A 7 2.373 7.685 -2.030 1.00 0.00 C HETATM 73 CB ORN A 7 3.477 8.095 -3.047 1.00 0.00 C HETATM 74 CG ORN A 7 3.415 7.381 -4.428 1.00 0.00 C HETATM 75 CD ORN A 7 3.734 8.324 -5.599 1.00 0.00 C HETATM 76 NE ORN A 7 3.094 7.872 -6.846 1.00 0.00 N HETATM 77 C ORN A 7 1.371 6.660 -2.652 1.00 0.00 C HETATM 78 O ORN A 7 1.747 5.499 -2.824 1.00 0.00 O HETATM 0 HG3 ORN A 7 4.120 6.550 -4.434 1.00 0.00 H new HETATM 0 HG2 ORN A 7 2.421 6.957 -4.569 1.00 0.00 H new HETATM 0 HE2 ORN A 7 3.221 8.405 -7.706 1.00 0.00 H new HETATM 0 HE1 ORN A 7 2.524 7.026 -6.849 1.00 0.00 H new HETATM 0 HD3 ORN A 7 3.394 9.332 -5.359 1.00 0.00 H new HETATM 0 HD2 ORN A 7 4.813 8.377 -5.741 1.00 0.00 H new HETATM 0 HB3 ORN A 7 3.414 9.171 -3.211 1.00 0.00 H new HETATM 0 HB2 ORN A 7 4.451 7.897 -2.599 1.00 0.00 H new HETATM 0 HA ORN A 7 1.777 8.556 -1.758 1.00 0.00 H new ATOM 90 N ASP A 8 0.088 6.990 -2.906 1.00 0.00 N ATOM 91 CA ASP A 8 -0.813 6.395 -3.935 1.00 0.00 C ATOM 92 C ASP A 8 -1.758 5.373 -3.227 1.00 0.00 C ATOM 93 O ASP A 8 -1.221 4.540 -2.472 1.00 0.00 O ATOM 94 CB ASP A 8 0.083 5.714 -5.011 1.00 0.00 C ATOM 95 CG ASP A 8 -0.578 5.492 -6.375 1.00 0.00 C ATOM 96 OD1 ASP A 8 -0.615 6.433 -7.197 1.00 0.00 O ATOM 97 OD2 ASP A 8 -1.059 4.366 -6.634 1.00 0.00 O ATOM 0 H ASP A 8 -0.382 7.721 -2.371 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.435 7.145 -4.424 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.975 6.323 -5.154 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.414 4.750 -4.626 1.00 0.00 H new HETATM 102 N DAL A 9 -3.107 5.395 -3.274 1.00 0.00 N HETATM 103 CA DAL A 9 -4.000 4.252 -2.948 1.00 0.00 C HETATM 104 CB DAL A 9 -3.827 2.906 -3.690 1.00 0.00 C HETATM 105 C DAL A 9 -5.471 4.699 -2.691 1.00 0.00 C HETATM 106 O DAL A 9 -5.839 5.800 -3.107 1.00 0.00 O HETATM 0 HB3 DAL A 9 -3.972 3.059 -4.759 1.00 0.00 H new HETATM 0 HB2 DAL A 9 -2.824 2.518 -3.511 1.00 0.00 H new HETATM 0 HB1 DAL A 9 -4.563 2.191 -3.323 1.00 0.00 H new HETATM 0 HA DAL A 9 -3.587 3.921 -1.995 1.00 0.00 H new ATOM 112 N ASP A 10 -6.371 3.891 -2.094 1.00 0.00 N ATOM 113 CA ASP A 10 -7.770 4.266 -1.742 1.00 0.00 C ATOM 114 C ASP A 10 -8.011 4.026 -0.216 1.00 0.00 C ATOM 115 O ASP A 10 -8.994 4.540 0.321 1.00 0.00 O ATOM 116 CB ASP A 10 -8.760 3.545 -2.703 1.00 0.00 C ATOM 117 CG ASP A 10 -9.757 4.433 -3.458 1.00 0.00 C ATOM 118 OD1 ASP A 10 -9.430 4.959 -4.544 1.00 0.00 O ATOM 119 OD2 ASP A 10 -10.889 4.615 -2.950 1.00 0.00 O ATOM 0 H ASP A 10 -6.145 2.931 -1.833 1.00 0.00 H new ATOM 0 HA ASP A 10 -7.952 5.330 -1.892 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.177 2.988 -3.437 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.325 2.815 -2.124 1.00 0.00 H new ATOM 124 N GLY A 11 -7.116 3.360 0.542 1.00 0.00 N ATOM 125 CA GLY A 11 -7.340 2.901 1.938 1.00 0.00 C ATOM 126 C GLY A 11 -6.054 3.141 2.789 1.00 0.00 C ATOM 127 O GLY A 11 -6.159 3.717 3.874 1.00 0.00 O ATOM 0 H GLY A 11 -6.188 3.117 0.194 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -8.182 3.438 2.376 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.599 1.842 1.945 1.00 0.00 H new HETATM 131 N DSN A 12 -4.858 2.627 2.433 1.00 0.00 N HETATM 132 CA DSN A 12 -3.524 3.166 2.813 1.00 0.00 C HETATM 133 C DSN A 12 -3.121 2.758 4.265 1.00 0.00 C HETATM 134 O DSN A 12 -3.930 2.084 4.925 1.00 0.00 O HETATM 135 CB DSN A 12 -2.589 3.275 1.563 1.00 0.00 C HETATM 136 OG DSN A 12 -1.904 2.049 1.350 1.00 0.00 O HETATM 0 HG DSN A 12 -1.324 2.131 0.564 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -3.178 3.528 0.681 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -1.869 4.081 1.708 1.00 0.00 H new HETATM 0 HA DSN A 12 -3.446 4.227 3.051 1.00 0.00 H new HETATM 142 N LME A 13 -1.916 2.999 4.844 1.00 0.00 N HETATM 143 CA LME A 13 -0.563 3.086 4.231 1.00 0.00 C HETATM 144 CB LME A 13 0.072 4.536 4.181 1.00 0.00 C HETATM 145 C1 LME A 13 0.583 4.910 2.761 1.00 0.00 C HETATM 146 CG LME A 13 -0.907 5.658 4.656 1.00 0.00 C HETATM 147 CD LME A 13 -0.271 6.909 5.282 1.00 0.00 C HETATM 148 OE1 LME A 13 -0.438 7.129 6.502 1.00 0.00 O HETATM 149 OE2 LME A 13 0.410 7.669 4.559 1.00 0.00 O HETATM 150 C LME A 13 0.341 1.845 4.517 1.00 0.00 C HETATM 151 O LME A 13 0.108 1.155 5.512 1.00 0.00 O HETATM 0 HG3 LME A 13 -1.505 5.972 3.801 1.00 0.00 H new HETATM 0 HG2 LME A 13 -1.594 5.225 5.383 1.00 0.00 H new HETATM 0 HE2 LME A 13 0.554 8.520 5.023 1.00 0.00 H new HETATM 0 HB LME A 13 0.911 4.485 4.875 1.00 0.00 H new HETATM 0 HA LME A 13 -0.697 2.967 3.156 1.00 0.00 H new HETATM 0 H13 LME A 13 1.347 4.197 2.450 1.00 0.00 H new HETATM 0 H12 LME A 13 -0.248 4.882 2.056 1.00 0.00 H new HETATM 0 H11 LME A 13 1.009 5.913 2.780 1.00 0.00 H new HETATM 160 C KYN A 14 3.018 0.110 2.637 1.00 0.00 C HETATM 161 N KYN A 14 1.372 1.511 3.713 1.00 0.00 N HETATM 162 C1 KYN A 14 4.193 -0.182 5.787 1.00 0.00 C HETATM 163 N1 KYN A 14 4.399 -3.024 6.839 1.00 0.00 N HETATM 164 O2 KYN A 14 5.027 -0.714 5.050 1.00 0.00 O HETATM 165 CA KYN A 14 2.394 0.472 4.006 1.00 0.00 C HETATM 166 CB KYN A 14 3.382 0.957 5.107 1.00 0.00 C HETATM 167 CG KYN A 14 4.162 -2.009 7.673 1.00 0.00 C HETATM 168 CZ KYN A 14 3.592 -0.025 9.556 1.00 0.00 C HETATM 169 CD1 KYN A 14 4.048 -2.325 9.031 1.00 0.00 C HETATM 170 CD2 KYN A 14 4.031 -0.656 7.237 1.00 0.00 C HETATM 171 CE1 KYN A 14 3.774 -1.335 9.963 1.00 0.00 C HETATM 172 CE2 KYN A 14 3.728 0.312 8.216 1.00 0.00 C HETATM 173 O KYN A 14 2.675 -0.865 1.964 1.00 0.00 O HETATM 0 HN1A KYN A 14 4.491 -2.851 5.838 1.00 0.00 H new HETATM 0 HZ KYN A 14 3.342 0.743 10.288 1.00 0.00 H new HETATM 0 HN1 KYN A 14 4.488 -3.973 7.203 1.00 0.00 H new HETATM 0 HE2 KYN A 14 3.597 1.351 7.913 1.00 0.00 H new HETATM 0 HE1 KYN A 14 3.702 -1.590 11.020 1.00 0.00 H new HETATM 0 HD1 KYN A 14 4.175 -3.357 9.359 1.00 0.00 H new HETATM 0 HBA KYN A 14 2.820 1.493 5.872 1.00 0.00 H new HETATM 0 HB KYN A 14 4.079 1.669 4.665 1.00 0.00 H new HETATM 0 HA KYN A 14 1.984 -0.438 4.445 1.00 0.00 H new HETATM 0 H KYN A 14 1.223 1.824 2.754 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 -1.445 -8.876 -1.082 1.00 0.00 C HETATM 186 O1 DKA A 1 -2.381 -8.819 -1.884 1.00 0.00 O HETATM 187 C2 DKA A 1 -0.313 -9.920 -1.319 1.00 0.00 C HETATM 188 C3 DKA A 1 0.227 -10.636 -0.063 1.00 0.00 C HETATM 189 C4 DKA A 1 -0.882 -11.123 0.893 1.00 0.00 C HETATM 190 C5 DKA A 1 -0.401 -11.302 2.342 1.00 0.00 C HETATM 191 C6 DKA A 1 0.843 -12.207 2.439 1.00 0.00 C HETATM 192 C7 DKA A 1 0.488 -13.682 2.710 1.00 0.00 C HETATM 193 C8 DKA A 1 0.468 -14.023 4.213 1.00 0.00 C HETATM 194 C9 DKA A 1 0.392 -15.539 4.479 1.00 0.00 C HETATM 195 C10 DKA A 1 0.769 -15.911 5.918 1.00 0.00 C HETATM 0 H103 DKA A 1 1.790 -15.589 6.121 1.00 0.00 H new HETATM 0 H102 DKA A 1 0.088 -15.418 6.612 1.00 0.00 H new HETATM 0 H101 DKA A 1 0.697 -16.991 6.045 1.00 0.00 H new HETATM 0 H92 DKA A 1 -0.619 -15.889 4.271 1.00 0.00 H new HETATM 0 H91 DKA A 1 1.057 -16.058 3.789 1.00 0.00 H new HETATM 0 H82 DKA A 1 1.364 -13.620 4.684 1.00 0.00 H new HETATM 0 H81 DKA A 1 -0.386 -13.533 4.681 1.00 0.00 H new HETATM 0 H72 DKA A 1 -0.489 -13.901 2.279 1.00 0.00 H new HETATM 0 H71 DKA A 1 1.210 -14.324 2.206 1.00 0.00 H new HETATM 0 H62 DKA A 1 1.410 -12.139 1.510 1.00 0.00 H new HETATM 0 H61 DKA A 1 1.491 -11.842 3.235 1.00 0.00 H new HETATM 0 H52 DKA A 1 -0.171 -10.326 2.769 1.00 0.00 H new HETATM 0 H51 DKA A 1 -1.206 -11.730 2.939 1.00 0.00 H new HETATM 0 H42 DKA A 1 -1.705 -10.409 0.877 1.00 0.00 H new HETATM 0 H41 DKA A 1 -1.275 -12.072 0.528 1.00 0.00 H new HETATM 0 H32 DKA A 1 0.830 -11.490 -0.372 1.00 0.00 H new HETATM 0 H31 DKA A 1 0.888 -9.958 0.476 1.00 0.00 H new HETATM 0 H22 DKA A 1 -0.683 -10.676 -2.012 1.00 0.00 H new HETATM 0 H21 DKA A 1 0.519 -9.417 -1.811 1.00 0.00 H new