USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, 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 NoAdj-H: A 14 KYN H : 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 3.922 -10.253 2.249 1.00 0.00 N ATOM 2 CA TRP A 2 4.012 -9.463 0.992 1.00 0.00 C ATOM 3 C TRP A 2 2.637 -8.781 0.722 1.00 0.00 C ATOM 4 O TRP A 2 1.646 -9.178 1.341 1.00 0.00 O ATOM 5 CB TRP A 2 4.665 -10.270 -0.178 1.00 0.00 C ATOM 6 CG TRP A 2 5.932 -9.654 -0.798 1.00 0.00 C ATOM 7 CD1 TRP A 2 7.256 -10.072 -0.527 1.00 0.00 C ATOM 8 CD2 TRP A 2 6.046 -8.692 -1.786 1.00 0.00 C ATOM 9 NE1 TRP A 2 8.192 -9.385 -1.319 1.00 0.00 N ATOM 10 CE2 TRP A 2 7.421 -8.539 -2.097 1.00 0.00 C ATOM 11 CE3 TRP A 2 5.062 -7.959 -2.498 1.00 0.00 C ATOM 12 CZ2 TRP A 2 7.824 -7.624 -3.099 1.00 0.00 C ATOM 13 CZ3 TRP A 2 5.486 -7.037 -3.455 1.00 0.00 C ATOM 14 CH2 TRP A 2 6.845 -6.876 -3.755 1.00 0.00 C ATOM 0 HA TRP A 2 4.720 -8.641 1.095 1.00 0.00 H new ATOM 0 HB2 TRP A 2 4.911 -11.267 0.188 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.922 -10.394 -0.966 1.00 0.00 H new ATOM 0 HD1 TRP A 2 7.516 -10.827 0.200 1.00 0.00 H new ATOM 0 HE1 TRP A 2 9.207 -9.487 -1.320 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.011 -8.111 -2.304 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 8.868 -7.507 -3.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 4.754 -6.437 -3.974 1.00 0.00 H new ATOM 0 HH2 TRP A 2 7.141 -6.160 -4.508 1.00 0.00 H new HETATM 25 N DSG A 3 2.503 -7.721 -0.107 1.00 0.00 N HETATM 26 CA DSG A 3 1.341 -6.797 -0.200 1.00 0.00 C HETATM 27 C DSG A 3 1.631 -5.257 -0.119 1.00 0.00 C HETATM 28 O DSG A 3 1.255 -4.544 -1.052 1.00 0.00 O HETATM 29 CB DSG A 3 0.495 -7.224 -1.439 1.00 0.00 C HETATM 30 CG DSG A 3 1.306 -7.495 -2.729 1.00 0.00 C HETATM 31 OD1 DSG A 3 1.014 -8.409 -3.499 1.00 0.00 O HETATM 32 ND2 DSG A 3 2.346 -6.711 -2.982 1.00 0.00 N HETATM 0 HD22 DSG A 3 2.904 -6.860 -3.823 1.00 0.00 H new HETATM 0 HD21 DSG A 3 2.587 -5.960 -2.336 1.00 0.00 H new HETATM 0 HB3 DSG A 3 -0.064 -8.125 -1.184 1.00 0.00 H new HETATM 0 HB2 DSG A 3 -0.236 -6.443 -1.646 1.00 0.00 H new HETATM 0 HA DSG A 3 0.768 -6.914 0.720 1.00 0.00 H new ATOM 39 N ASP A 4 2.162 -4.710 0.992 1.00 0.00 N ATOM 40 CA ASP A 4 2.290 -3.272 1.364 1.00 0.00 C ATOM 41 C ASP A 4 1.173 -2.442 0.660 1.00 0.00 C ATOM 42 O ASP A 4 0.003 -2.840 0.764 1.00 0.00 O ATOM 43 CB ASP A 4 3.759 -2.824 1.082 1.00 0.00 C ATOM 44 CG ASP A 4 4.063 -1.321 1.044 1.00 0.00 C ATOM 45 OD1 ASP A 4 3.308 -0.521 1.638 1.00 0.00 O ATOM 46 OD2 ASP A 4 5.063 -0.933 0.400 1.00 0.00 O ATOM 0 H ASP A 4 2.549 -5.309 1.722 1.00 0.00 H new ATOM 0 HA ASP A 4 2.123 -3.097 2.427 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.396 -3.274 1.843 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.059 -3.249 0.124 1.00 0.00 H new ATOM 51 N THR A 5 1.408 -1.346 -0.091 1.00 0.00 N ATOM 52 CA THR A 5 0.379 -0.337 -0.472 1.00 0.00 C ATOM 53 C THR A 5 0.369 0.893 0.484 1.00 0.00 C ATOM 54 O THR A 5 -0.695 1.269 0.980 1.00 0.00 O ATOM 55 CB THR A 5 0.290 -0.057 -2.019 1.00 0.00 C ATOM 56 OG1 THR A 5 -1.104 0.230 -2.362 1.00 0.00 O ATOM 57 CG2 THR A 5 1.097 1.153 -2.524 1.00 0.00 C ATOM 0 H THR A 5 2.333 -1.127 -0.460 1.00 0.00 H new ATOM 0 HA THR A 5 -0.597 -0.789 -0.296 1.00 0.00 H new ATOM 0 HB THR A 5 0.703 -0.951 -2.486 1.00 0.00 H new ATOM 0 HG21 THR A 5 0.965 1.254 -3.601 1.00 0.00 H new ATOM 0 HG22 THR A 5 0.745 2.058 -2.029 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.153 1.005 -2.300 1.00 0.00 H new ATOM 64 N GLY A 6 1.483 1.631 0.685 1.00 0.00 N ATOM 65 CA GLY A 6 1.749 2.485 1.874 1.00 0.00 C ATOM 66 C GLY A 6 3.142 3.166 1.712 1.00 0.00 C ATOM 67 O GLY A 6 3.883 3.242 2.695 1.00 0.00 O ATOM 0 H GLY A 6 2.246 1.653 0.008 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.970 3.241 1.976 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.728 1.882 2.782 1.00 0.00 H new HETATM 71 N ORN A 7 3.552 3.694 0.541 1.00 0.00 N HETATM 72 CA ORN A 7 4.627 4.708 0.372 1.00 0.00 C HETATM 73 CB ORN A 7 5.059 4.675 -1.126 1.00 0.00 C HETATM 74 CG ORN A 7 4.885 3.323 -1.862 1.00 0.00 C HETATM 75 CD ORN A 7 3.557 3.221 -2.633 1.00 0.00 C HETATM 76 NE ORN A 7 3.571 4.057 -3.847 1.00 0.00 N HETATM 77 C ORN A 7 4.166 6.130 0.813 1.00 0.00 C HETATM 78 O ORN A 7 3.021 6.496 0.537 1.00 0.00 O HETATM 0 HG3 ORN A 7 5.713 3.186 -2.557 1.00 0.00 H new HETATM 0 HG2 ORN A 7 4.940 2.512 -1.136 1.00 0.00 H new HETATM 0 HE2 ORN A 7 2.753 4.086 -4.456 1.00 0.00 H new HETATM 0 HE1 ORN A 7 4.399 4.607 -4.078 1.00 0.00 H new HETATM 0 HD3 ORN A 7 3.373 2.182 -2.908 1.00 0.00 H new HETATM 0 HD2 ORN A 7 2.735 3.530 -1.987 1.00 0.00 H new HETATM 0 HB3 ORN A 7 4.488 5.433 -1.663 1.00 0.00 H new HETATM 0 HB2 ORN A 7 6.108 4.964 -1.186 1.00 0.00 H new HETATM 0 HA ORN A 7 5.473 4.469 1.016 1.00 0.00 H new HETATM 0 H ORN A 7 3.242 3.141 -0.258 1.00 0.00 H new ATOM 90 N ASP A 8 5.015 7.015 1.377 1.00 0.00 N ATOM 91 CA ASP A 8 4.619 8.159 2.242 1.00 0.00 C ATOM 92 C ASP A 8 4.497 9.444 1.368 1.00 0.00 C ATOM 93 O ASP A 8 5.361 9.670 0.518 1.00 0.00 O ATOM 94 CB ASP A 8 5.622 8.268 3.428 1.00 0.00 C ATOM 95 CG ASP A 8 5.190 9.175 4.590 1.00 0.00 C ATOM 96 OD1 ASP A 8 4.275 10.009 4.413 1.00 0.00 O ATOM 97 OD2 ASP A 8 5.782 9.060 5.685 1.00 0.00 O ATOM 0 H ASP A 8 6.024 6.956 1.243 1.00 0.00 H new ATOM 0 HA ASP A 8 3.637 8.011 2.691 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.801 7.267 3.821 1.00 0.00 H new ATOM 0 HB3 ASP A 8 6.574 8.633 3.042 1.00 0.00 H new HETATM 102 N DAL A 9 3.459 10.296 1.492 1.00 0.00 N HETATM 103 CA DAL A 9 3.379 11.656 0.891 1.00 0.00 C HETATM 104 CB DAL A 9 4.393 12.742 1.312 1.00 0.00 C HETATM 105 C DAL A 9 1.907 12.138 0.701 1.00 0.00 C HETATM 106 O DAL A 9 1.505 13.093 1.370 1.00 0.00 O HETATM 0 HB3 DAL A 9 4.311 12.921 2.384 1.00 0.00 H new HETATM 0 HB2 DAL A 9 5.403 12.407 1.077 1.00 0.00 H new HETATM 0 HB1 DAL A 9 4.182 13.665 0.773 1.00 0.00 H new HETATM 0 HA DAL A 9 3.796 11.479 -0.101 1.00 0.00 H new ATOM 112 N ASP A 10 1.106 11.621 -0.253 1.00 0.00 N ATOM 113 CA ASP A 10 -0.367 11.805 -0.362 1.00 0.00 C ATOM 114 C ASP A 10 -1.084 10.798 0.587 1.00 0.00 C ATOM 115 O ASP A 10 -1.736 11.236 1.538 1.00 0.00 O ATOM 116 CB ASP A 10 -0.764 11.692 -1.865 1.00 0.00 C ATOM 117 CG ASP A 10 -0.803 10.282 -2.468 1.00 0.00 C ATOM 118 OD1 ASP A 10 -1.870 9.631 -2.401 1.00 0.00 O ATOM 119 OD2 ASP A 10 0.223 9.816 -3.014 1.00 0.00 O ATOM 0 H ASP A 10 1.478 11.038 -1.003 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.689 12.792 -0.031 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.749 12.142 -1.991 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.063 12.291 -2.447 1.00 0.00 H new ATOM 124 N GLY A 11 -0.977 9.463 0.424 1.00 0.00 N ATOM 125 CA GLY A 11 -1.459 8.437 1.386 1.00 0.00 C ATOM 126 C GLY A 11 -2.681 7.683 0.781 1.00 0.00 C ATOM 127 O GLY A 11 -3.479 8.311 0.081 1.00 0.00 O ATOM 0 H GLY A 11 -0.541 9.052 -0.402 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.659 7.731 1.611 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.741 8.910 2.327 1.00 0.00 H new HETATM 131 N DSN A 12 -2.961 6.399 1.095 1.00 0.00 N HETATM 132 CA DSN A 12 -4.287 5.740 0.923 1.00 0.00 C HETATM 133 C DSN A 12 -4.147 4.276 0.407 1.00 0.00 C HETATM 134 O DSN A 12 -3.058 3.705 0.552 1.00 0.00 O HETATM 135 CB DSN A 12 -5.329 6.245 1.956 1.00 0.00 C HETATM 136 OG DSN A 12 -4.719 6.474 3.220 1.00 0.00 O HETATM 0 HG DSN A 12 -5.393 6.793 3.856 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -5.787 7.166 1.596 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -6.128 5.511 2.061 1.00 0.00 H new HETATM 0 HA DSN A 12 -4.874 6.068 0.065 1.00 0.00 H new HETATM 0 H DSN A 12 -2.105 5.887 0.880 1.00 0.00 H new HETATM 142 N LME A 13 -5.154 3.602 -0.182 1.00 0.00 N HETATM 143 CA LME A 13 -5.225 2.149 -0.464 1.00 0.00 C HETATM 144 CB LME A 13 -6.686 1.539 -0.532 1.00 0.00 C HETATM 145 C1 LME A 13 -6.719 0.043 -0.084 1.00 0.00 C HETATM 146 CG LME A 13 -7.781 2.283 0.311 1.00 0.00 C HETATM 147 CD LME A 13 -7.757 3.784 0.632 1.00 0.00 C HETATM 148 OE1 LME A 13 -7.267 4.166 1.718 1.00 0.00 O HETATM 149 OE2 LME A 13 -8.244 4.591 -0.192 1.00 0.00 O HETATM 150 C LME A 13 -4.124 1.630 -1.456 1.00 0.00 C HETATM 151 O LME A 13 -3.236 2.388 -1.845 1.00 0.00 O HETATM 0 HG3 LME A 13 -8.729 2.097 -0.193 1.00 0.00 H new HETATM 0 HG2 LME A 13 -7.824 1.769 1.271 1.00 0.00 H new HETATM 0 HE2 LME A 13 -8.170 5.503 0.160 1.00 0.00 H new HETATM 0 HB LME A 13 -6.933 1.659 -1.587 1.00 0.00 H new HETATM 0 HA LME A 13 -4.899 1.650 0.448 1.00 0.00 H new HETATM 0 H2 LME A 13 -6.011 4.138 -0.047 1.00 0.00 H new HETATM 0 H13 LME A 13 -6.074 -0.546 -0.736 1.00 0.00 H new HETATM 0 H12 LME A 13 -6.365 -0.037 0.944 1.00 0.00 H new HETATM 0 H11 LME A 13 -7.740 -0.333 -0.147 1.00 0.00 H new HETATM 160 C KYN A 14 -2.029 -0.805 -2.438 1.00 0.00 C HETATM 161 N KYN A 14 -4.079 0.324 -1.787 1.00 0.00 N HETATM 162 C1 KYN A 14 -5.731 -1.646 -2.679 1.00 0.00 C HETATM 163 N1 KYN A 14 -8.445 -2.111 -1.325 1.00 0.00 N HETATM 164 O2 KYN A 14 -5.527 -2.357 -1.700 1.00 0.00 O HETATM 165 CA KYN A 14 -3.406 -0.317 -2.939 1.00 0.00 C HETATM 166 CB KYN A 14 -4.383 -1.415 -3.508 1.00 0.00 C HETATM 167 CG KYN A 14 -8.329 -1.304 -2.382 1.00 0.00 C HETATM 168 CZ KYN A 14 -8.311 0.405 -4.595 1.00 0.00 C HETATM 169 CD1 KYN A 14 -9.511 -0.691 -2.826 1.00 0.00 C HETATM 170 CD2 KYN A 14 -7.094 -1.060 -3.051 1.00 0.00 C HETATM 171 CE1 KYN A 14 -9.494 0.157 -3.923 1.00 0.00 C HETATM 172 CE2 KYN A 14 -7.134 -0.190 -4.168 1.00 0.00 C HETATM 173 O KYN A 14 -1.794 -1.991 -2.156 1.00 0.00 O HETATM 0 HN1A KYN A 14 -7.623 -2.587 -0.954 1.00 0.00 H new HETATM 0 HZ KYN A 14 -8.304 1.068 -5.460 1.00 0.00 H new HETATM 0 HN1 KYN A 14 -9.356 -2.252 -0.889 1.00 0.00 H new HETATM 0 HE2 KYN A 14 -6.211 0.018 -4.709 1.00 0.00 H new HETATM 0 HE1 KYN A 14 -10.417 0.630 -4.257 1.00 0.00 H new HETATM 0 HD1 KYN A 14 -10.449 -0.883 -2.305 1.00 0.00 H new HETATM 0 HBA KYN A 14 -3.845 -2.361 -3.560 1.00 0.00 H new HETATM 0 HB KYN A 14 -4.649 -1.143 -4.529 1.00 0.00 H new HETATM 0 HA KYN A 14 -3.198 0.342 -3.782 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 4.067 -9.798 3.509 1.00 0.00 C HETATM 186 O1 DKA A 1 3.860 -8.604 3.740 1.00 0.00 O HETATM 187 C2 DKA A 1 4.590 -10.710 4.660 1.00 0.00 C HETATM 188 C3 DKA A 1 4.751 -10.055 6.047 1.00 0.00 C HETATM 189 C4 DKA A 1 4.078 -10.848 7.186 1.00 0.00 C HETATM 190 C5 DKA A 1 2.542 -10.808 7.130 1.00 0.00 C HETATM 191 C6 DKA A 1 1.900 -11.056 8.510 1.00 0.00 C HETATM 192 C7 DKA A 1 1.452 -12.517 8.706 1.00 0.00 C HETATM 193 C8 DKA A 1 0.133 -12.839 7.977 1.00 0.00 C HETATM 194 C9 DKA A 1 -1.107 -12.608 8.861 1.00 0.00 C HETATM 195 C10 DKA A 1 -1.473 -13.834 9.705 1.00 0.00 C HETATM 0 H103 DKA A 1 -1.686 -14.678 9.048 1.00 0.00 H new HETATM 0 H102 DKA A 1 -0.640 -14.086 10.361 1.00 0.00 H new HETATM 0 H101 DKA A 1 -2.354 -13.612 10.307 1.00 0.00 H new HETATM 0 H92 DKA A 1 -0.924 -11.760 9.521 1.00 0.00 H new HETATM 0 H91 DKA A 1 -1.954 -12.342 8.228 1.00 0.00 H new HETATM 0 H82 DKA A 1 0.057 -12.221 7.083 1.00 0.00 H new HETATM 0 H81 DKA A 1 0.150 -13.877 7.646 1.00 0.00 H new HETATM 0 H72 DKA A 1 2.234 -13.184 8.344 1.00 0.00 H new HETATM 0 H71 DKA A 1 1.331 -12.716 9.771 1.00 0.00 H new HETATM 0 H62 DKA A 1 2.614 -10.792 9.290 1.00 0.00 H new HETATM 0 H61 DKA A 1 1.039 -10.398 8.629 1.00 0.00 H new HETATM 0 H52 DKA A 1 2.220 -9.838 6.751 1.00 0.00 H new HETATM 0 H51 DKA A 1 2.186 -11.560 6.426 1.00 0.00 H new HETATM 0 H42 DKA A 1 4.409 -11.885 7.142 1.00 0.00 H new HETATM 0 H41 DKA A 1 4.410 -10.448 8.144 1.00 0.00 H new HETATM 0 H32 DKA A 1 5.813 -9.948 6.268 1.00 0.00 H new HETATM 0 H31 DKA A 1 4.329 -9.050 6.016 1.00 0.00 H new HETATM 0 H22 DKA A 1 3.909 -11.555 4.760 1.00 0.00 H new HETATM 0 H21 DKA A 1 5.557 -11.114 4.361 1.00 0.00 H new