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 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 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 166:sc= -1.89! USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 2 6.343 -8.175 -1.998 1.00 0.00 N ATOM 2 CA TRP A 2 5.545 -7.033 -2.524 1.00 0.00 C ATOM 3 C TRP A 2 4.054 -7.233 -2.117 1.00 0.00 C ATOM 4 O TRP A 2 3.674 -8.361 -1.790 1.00 0.00 O ATOM 5 CB TRP A 2 5.856 -6.730 -4.025 1.00 0.00 C ATOM 6 CG TRP A 2 6.385 -5.320 -4.345 1.00 0.00 C ATOM 7 CD1 TRP A 2 7.746 -4.986 -4.541 1.00 0.00 C ATOM 8 CD2 TRP A 2 5.679 -4.160 -4.613 1.00 0.00 C ATOM 9 NE1 TRP A 2 7.904 -3.641 -4.920 1.00 0.00 N ATOM 10 CE2 TRP A 2 6.611 -3.149 -4.964 1.00 0.00 C ATOM 11 CE3 TRP A 2 4.286 -3.893 -4.631 1.00 0.00 C ATOM 12 CZ2 TRP A 2 6.153 -1.862 -5.338 1.00 0.00 C ATOM 13 CZ3 TRP A 2 3.859 -2.632 -5.050 1.00 0.00 C ATOM 14 CH2 TRP A 2 4.778 -1.619 -5.354 1.00 0.00 C ATOM 0 HA TRP A 2 5.842 -6.093 -2.060 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.589 -7.457 -4.375 1.00 0.00 H new ATOM 0 HB3 TRP A 2 4.945 -6.892 -4.602 1.00 0.00 H new ATOM 0 HD1 TRP A 2 8.564 -5.680 -4.415 1.00 0.00 H new ATOM 0 HE1 TRP A 2 8.772 -3.143 -5.117 1.00 0.00 H new ATOM 0 HE3 TRP A 2 3.574 -4.646 -4.328 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 6.853 -1.084 -5.605 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.801 -2.434 -5.142 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.417 -0.633 -5.605 1.00 0.00 H new HETATM 25 N DSG A 3 3.161 -6.219 -2.097 1.00 0.00 N HETATM 26 CA DSG A 3 1.844 -6.192 -1.408 1.00 0.00 C HETATM 27 C DSG A 3 1.618 -5.088 -0.315 1.00 0.00 C HETATM 28 O DSG A 3 0.581 -4.424 -0.377 1.00 0.00 O HETATM 29 CB DSG A 3 0.736 -6.252 -2.505 1.00 0.00 C HETATM 30 CG DSG A 3 0.865 -5.207 -3.641 1.00 0.00 C HETATM 31 OD1 DSG A 3 0.524 -5.463 -4.794 1.00 0.00 O HETATM 32 ND2 DSG A 3 1.365 -4.019 -3.337 1.00 0.00 N HETATM 0 HD22 DSG A 3 1.464 -3.307 -4.061 1.00 0.00 H new HETATM 0 HD21 DSG A 3 1.651 -3.816 -2.379 1.00 0.00 H new HETATM 0 HB3 DSG A 3 0.742 -7.248 -2.949 1.00 0.00 H new HETATM 0 HB2 DSG A 3 -0.234 -6.123 -2.025 1.00 0.00 H new HETATM 0 HA DSG A 3 1.801 -7.073 -0.767 1.00 0.00 H new ATOM 39 N ASP A 4 2.456 -4.953 0.731 1.00 0.00 N ATOM 40 CA ASP A 4 2.472 -3.950 1.836 1.00 0.00 C ATOM 41 C ASP A 4 1.091 -3.239 1.966 1.00 0.00 C ATOM 42 O ASP A 4 0.166 -3.831 2.528 1.00 0.00 O ATOM 43 CB ASP A 4 3.683 -2.991 1.610 1.00 0.00 C ATOM 44 CG ASP A 4 3.500 -1.505 1.944 1.00 0.00 C ATOM 45 OD1 ASP A 4 3.010 -1.177 3.049 1.00 0.00 O ATOM 46 OD2 ASP A 4 3.836 -0.656 1.090 1.00 0.00 O ATOM 0 H ASP A 4 3.226 -5.612 0.843 1.00 0.00 H new ATOM 0 HA ASP A 4 2.618 -4.431 2.803 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.519 -3.365 2.201 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.975 -3.064 0.562 1.00 0.00 H new ATOM 51 N THR A 5 0.844 -2.051 1.372 1.00 0.00 N ATOM 52 CA THR A 5 -0.352 -1.193 1.596 1.00 0.00 C ATOM 53 C THR A 5 -0.013 0.106 2.388 1.00 0.00 C ATOM 54 O THR A 5 -0.343 0.212 3.572 1.00 0.00 O ATOM 55 CB THR A 5 -1.282 -1.052 0.333 1.00 0.00 C ATOM 56 OG1 THR A 5 -2.667 -0.938 0.775 1.00 0.00 O ATOM 57 CG2 THR A 5 -1.027 0.192 -0.540 1.00 0.00 C ATOM 0 H THR A 5 1.492 -1.644 0.698 1.00 0.00 H new ATOM 0 HA THR A 5 -1.013 -1.726 2.279 1.00 0.00 H new ATOM 0 HB THR A 5 -1.067 -1.937 -0.266 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.719 0.194 -1.382 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.178 1.092 0.056 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.003 0.171 -0.912 1.00 0.00 H new ATOM 64 N GLY A 6 0.736 1.087 1.833 1.00 0.00 N ATOM 65 CA GLY A 6 0.765 2.515 2.253 1.00 0.00 C ATOM 66 C GLY A 6 1.463 3.358 1.144 1.00 0.00 C ATOM 67 O GLY A 6 0.996 3.303 -0.008 1.00 0.00 O ATOM 0 H GLY A 6 1.362 0.902 1.050 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.249 2.879 2.420 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.300 2.619 3.197 1.00 0.00 H new HETATM 71 N ORN A 7 2.505 4.178 1.368 1.00 0.00 N HETATM 72 CA ORN A 7 2.829 4.941 2.605 1.00 0.00 C HETATM 73 CB ORN A 7 4.372 4.842 2.799 1.00 0.00 C HETATM 74 CG ORN A 7 5.087 3.734 1.981 1.00 0.00 C HETATM 75 CD ORN A 7 5.648 4.243 0.643 1.00 0.00 C HETATM 76 NE ORN A 7 7.122 4.189 0.624 1.00 0.00 N HETATM 77 C ORN A 7 2.351 6.422 2.516 1.00 0.00 C HETATM 78 O ORN A 7 2.333 6.973 1.411 1.00 0.00 O HETATM 0 HG3 ORN A 7 5.901 3.319 2.576 1.00 0.00 H new HETATM 0 HG2 ORN A 7 4.386 2.922 1.789 1.00 0.00 H new HETATM 0 HE2 ORN A 7 7.633 4.497 -0.203 1.00 0.00 H new HETATM 0 HE1 ORN A 7 7.630 3.844 1.438 1.00 0.00 H new HETATM 0 HD3 ORN A 7 5.249 3.641 -0.173 1.00 0.00 H new HETATM 0 HD2 ORN A 7 5.317 5.268 0.474 1.00 0.00 H new HETATM 0 HB3 ORN A 7 4.814 5.803 2.537 1.00 0.00 H new HETATM 0 HB2 ORN A 7 4.576 4.675 3.857 1.00 0.00 H new HETATM 0 HA ORN A 7 2.305 4.520 3.463 1.00 0.00 H new HETATM 0 H ORN A 7 3.249 3.723 0.840 1.00 0.00 H new ATOM 90 N ASP A 8 2.073 7.154 3.612 1.00 0.00 N ATOM 91 CA ASP A 8 1.415 8.490 3.609 1.00 0.00 C ATOM 92 C ASP A 8 2.380 9.535 2.969 1.00 0.00 C ATOM 93 O ASP A 8 3.360 9.910 3.615 1.00 0.00 O ATOM 94 CB ASP A 8 0.952 8.829 5.056 1.00 0.00 C ATOM 95 CG ASP A 8 0.113 10.105 5.210 1.00 0.00 C ATOM 96 OD1 ASP A 8 0.029 10.909 4.255 1.00 0.00 O ATOM 97 OD2 ASP A 8 -0.471 10.306 6.297 1.00 0.00 O ATOM 0 H ASP A 8 2.303 6.831 4.552 1.00 0.00 H new ATOM 0 HA ASP A 8 0.515 8.501 2.994 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.373 7.988 5.438 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.836 8.920 5.688 1.00 0.00 H new HETATM 102 N DAL A 9 2.113 10.128 1.787 1.00 0.00 N HETATM 103 CA DAL A 9 3.081 10.924 0.983 1.00 0.00 C HETATM 104 CB DAL A 9 3.619 12.263 1.534 1.00 0.00 C HETATM 105 C DAL A 9 2.756 10.901 -0.542 1.00 0.00 C HETATM 106 O DAL A 9 2.362 11.939 -1.079 1.00 0.00 O HETATM 0 HB3 DAL A 9 2.788 12.948 1.702 1.00 0.00 H new HETATM 0 HB2 DAL A 9 4.139 12.086 2.476 1.00 0.00 H new HETATM 0 HB1 DAL A 9 4.311 12.701 0.814 1.00 0.00 H new HETATM 0 HA DAL A 9 3.998 10.353 1.129 1.00 0.00 H new ATOM 112 N ASP A 10 2.894 9.789 -1.293 1.00 0.00 N ATOM 113 CA ASP A 10 2.203 9.534 -2.587 1.00 0.00 C ATOM 114 C ASP A 10 1.180 8.368 -2.399 1.00 0.00 C ATOM 115 O ASP A 10 0.055 8.501 -2.895 1.00 0.00 O ATOM 116 CB ASP A 10 3.274 9.307 -3.695 1.00 0.00 C ATOM 117 CG ASP A 10 3.608 10.533 -4.558 1.00 0.00 C ATOM 118 OD1 ASP A 10 3.573 11.664 -4.024 1.00 0.00 O ATOM 119 OD2 ASP A 10 3.922 10.376 -5.759 1.00 0.00 O ATOM 0 H ASP A 10 3.503 9.020 -1.015 1.00 0.00 H new ATOM 0 HA ASP A 10 1.613 10.389 -2.917 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.192 8.958 -3.222 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.929 8.507 -4.350 1.00 0.00 H new ATOM 124 N GLY A 11 1.516 7.192 -1.833 1.00 0.00 N ATOM 125 CA GLY A 11 0.648 6.269 -1.058 1.00 0.00 C ATOM 126 C GLY A 11 -0.776 6.175 -1.684 1.00 0.00 C ATOM 127 O GLY A 11 -0.936 5.498 -2.702 1.00 0.00 O ATOM 0 H GLY A 11 2.467 6.832 -1.908 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.101 5.278 -1.029 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.573 6.616 -0.027 1.00 0.00 H new HETATM 131 N DSN A 12 -1.808 6.908 -1.220 1.00 0.00 N HETATM 132 CA DSN A 12 -3.249 6.537 -1.287 1.00 0.00 C HETATM 133 C DSN A 12 -3.661 5.614 -0.097 1.00 0.00 C HETATM 134 O DSN A 12 -2.996 5.664 0.943 1.00 0.00 O HETATM 135 CB DSN A 12 -4.111 7.662 -1.923 1.00 0.00 C HETATM 136 OG DSN A 12 -3.859 7.759 -3.319 1.00 0.00 O HETATM 0 HG DSN A 12 -4.412 8.471 -3.703 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -5.168 7.458 -1.752 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -3.889 8.614 -1.441 1.00 0.00 H new HETATM 0 HA DSN A 12 -3.533 5.808 -2.046 1.00 0.00 H new HETATM 142 N LME A 13 -4.778 4.861 -0.118 1.00 0.00 N HETATM 143 CA LME A 13 -5.290 3.925 0.908 1.00 0.00 C HETATM 144 CB LME A 13 -6.744 4.252 1.454 1.00 0.00 C HETATM 145 C1 LME A 13 -6.970 3.792 2.923 1.00 0.00 C HETATM 146 CG LME A 13 -7.124 5.769 1.379 1.00 0.00 C HETATM 147 CD LME A 13 -7.978 6.317 2.538 1.00 0.00 C HETATM 148 OE1 LME A 13 -7.592 7.345 3.138 1.00 0.00 O HETATM 149 OE2 LME A 13 -9.038 5.728 2.840 1.00 0.00 O HETATM 150 C LME A 13 -4.869 2.429 0.696 1.00 0.00 C HETATM 151 O LME A 13 -4.357 2.087 -0.370 1.00 0.00 O HETATM 0 HG3 LME A 13 -6.203 6.350 1.328 1.00 0.00 H new HETATM 0 HG2 LME A 13 -7.662 5.941 0.447 1.00 0.00 H new HETATM 0 HE2 LME A 13 -9.346 6.038 3.717 1.00 0.00 H new HETATM 0 HB LME A 13 -7.387 3.683 0.782 1.00 0.00 H new HETATM 0 HA LME A 13 -4.725 4.141 1.815 1.00 0.00 H new HETATM 0 H13 LME A 13 -6.830 2.713 2.992 1.00 0.00 H new HETATM 0 H12 LME A 13 -6.255 4.294 3.575 1.00 0.00 H new HETATM 0 H11 LME A 13 -7.984 4.046 3.232 1.00 0.00 H new HETATM 160 C KYN A 14 -3.146 0.218 1.378 1.00 0.00 C HETATM 161 N KYN A 14 -5.179 1.501 1.629 1.00 0.00 N HETATM 162 C1 KYN A 14 -4.575 -2.069 3.110 1.00 0.00 C HETATM 163 N1 KYN A 14 -4.057 -4.592 1.503 1.00 0.00 N HETATM 164 O2 KYN A 14 -3.358 -2.179 3.289 1.00 0.00 O HETATM 165 CA KYN A 14 -4.664 0.107 1.663 1.00 0.00 C HETATM 166 CB KYN A 14 -5.063 -0.599 2.989 1.00 0.00 C HETATM 167 CG KYN A 14 -5.159 -4.479 2.248 1.00 0.00 C HETATM 168 CZ KYN A 14 -7.512 -4.424 3.752 1.00 0.00 C HETATM 169 CD1 KYN A 14 -6.034 -5.570 2.244 1.00 0.00 C HETATM 170 CD2 KYN A 14 -5.458 -3.320 3.026 1.00 0.00 C HETATM 171 CE1 KYN A 14 -7.200 -5.538 2.993 1.00 0.00 C HETATM 172 CE2 KYN A 14 -6.656 -3.332 3.769 1.00 0.00 C HETATM 173 O KYN A 14 -2.465 1.214 1.633 1.00 0.00 O HETATM 0 HN1A KYN A 14 -3.384 -3.826 1.469 1.00 0.00 H new HETATM 0 HZ KYN A 14 -8.431 -4.404 4.337 1.00 0.00 H new HETATM 0 HN1 KYN A 14 -3.888 -5.444 0.968 1.00 0.00 H new HETATM 0 HE2 KYN A 14 -6.916 -2.462 4.372 1.00 0.00 H new HETATM 0 HE1 KYN A 14 -7.874 -6.394 2.984 1.00 0.00 H new HETATM 0 HD1 KYN A 14 -5.798 -6.451 1.648 1.00 0.00 H new HETATM 0 HBA KYN A 14 -6.149 -0.581 3.082 1.00 0.00 H new HETATM 0 HB KYN A 14 -4.662 -0.027 3.825 1.00 0.00 H new HETATM 0 HA KYN A 14 -5.105 -0.543 0.907 1.00 0.00 H new HETATM 0 H2 KYN A 14 -6.169 1.683 1.792 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 6.664 -8.413 -0.711 1.00 0.00 C HETATM 186 O1 DKA A 1 5.876 -8.074 0.175 1.00 0.00 O HETATM 187 C2 DKA A 1 7.956 -9.186 -0.308 1.00 0.00 C HETATM 188 C3 DKA A 1 8.524 -8.882 1.093 1.00 0.00 C HETATM 189 C4 DKA A 1 9.259 -10.079 1.733 1.00 0.00 C HETATM 190 C5 DKA A 1 8.344 -11.289 1.987 1.00 0.00 C HETATM 191 C6 DKA A 1 7.722 -11.267 3.396 1.00 0.00 C HETATM 192 C7 DKA A 1 6.458 -12.140 3.504 1.00 0.00 C HETATM 193 C8 DKA A 1 5.532 -11.708 4.657 1.00 0.00 C HETATM 194 C9 DKA A 1 4.411 -10.756 4.200 1.00 0.00 C HETATM 195 C10 DKA A 1 3.744 -10.017 5.366 1.00 0.00 C HETATM 0 H103 DKA A 1 3.305 -10.741 6.052 1.00 0.00 H new HETATM 0 H102 DKA A 1 4.489 -9.422 5.894 1.00 0.00 H new HETATM 0 H101 DKA A 1 2.963 -9.361 4.982 1.00 0.00 H new HETATM 0 H92 DKA A 1 4.822 -10.027 3.502 1.00 0.00 H new HETATM 0 H91 DKA A 1 3.656 -11.325 3.658 1.00 0.00 H new HETATM 0 H82 DKA A 1 5.087 -12.594 5.111 1.00 0.00 H new HETATM 0 H81 DKA A 1 6.125 -11.218 5.429 1.00 0.00 H new HETATM 0 H72 DKA A 1 5.908 -12.092 2.564 1.00 0.00 H new HETATM 0 H71 DKA A 1 6.751 -13.180 3.649 1.00 0.00 H new HETATM 0 H62 DKA A 1 8.460 -11.613 4.119 1.00 0.00 H new HETATM 0 H61 DKA A 1 7.472 -10.240 3.662 1.00 0.00 H new HETATM 0 H52 DKA A 1 7.549 -11.303 1.242 1.00 0.00 H new HETATM 0 H51 DKA A 1 8.917 -12.208 1.860 1.00 0.00 H new HETATM 0 H42 DKA A 1 10.079 -10.383 1.083 1.00 0.00 H new HETATM 0 H41 DKA A 1 9.701 -9.762 2.677 1.00 0.00 H new HETATM 0 H32 DKA A 1 9.212 -8.039 1.022 1.00 0.00 H new HETATM 0 H31 DKA A 1 7.709 -8.574 1.748 1.00 0.00 H new HETATM 0 H22 DKA A 1 7.749 -10.254 -0.369 1.00 0.00 H new HETATM 0 H21 DKA A 1 8.729 -8.969 -1.045 1.00 0.00 H new