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 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 USER MOD Single : A 13 LME OE2 : rot 165:sc=0.000811 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 2 -2.094 -7.226 -1.622 1.00 0.00 N ATOM 2 CA TRP A 2 -0.787 -6.722 -2.118 1.00 0.00 C ATOM 3 C TRP A 2 0.026 -6.138 -0.922 1.00 0.00 C ATOM 4 O TRP A 2 0.996 -6.763 -0.491 1.00 0.00 O ATOM 5 CB TRP A 2 -0.906 -5.833 -3.401 1.00 0.00 C ATOM 6 CG TRP A 2 -0.081 -6.287 -4.621 1.00 0.00 C ATOM 7 CD1 TRP A 2 1.328 -6.231 -4.713 1.00 0.00 C ATOM 8 CD2 TRP A 2 -0.517 -6.716 -5.862 1.00 0.00 C ATOM 9 NE1 TRP A 2 1.783 -6.610 -5.988 1.00 0.00 N ATOM 10 CE2 TRP A 2 0.625 -6.912 -6.683 1.00 0.00 C ATOM 11 CE3 TRP A 2 -1.815 -6.953 -6.374 1.00 0.00 C ATOM 12 CZ2 TRP A 2 0.471 -7.323 -8.030 1.00 0.00 C ATOM 13 CZ3 TRP A 2 -1.944 -7.353 -7.707 1.00 0.00 C ATOM 14 CH2 TRP A 2 -0.819 -7.522 -8.524 1.00 0.00 C ATOM 0 HA TRP A 2 -0.191 -7.549 -2.504 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.955 -5.791 -3.693 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.606 -4.817 -3.143 1.00 0.00 H new ATOM 0 HD1 TRP A 2 1.976 -5.933 -3.902 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.745 -6.653 -6.324 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.686 -6.828 -5.749 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.333 -7.479 -8.661 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -2.928 -7.535 -8.114 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.952 -7.812 -9.556 1.00 0.00 H new HETATM 25 N DSG A 3 -0.339 -4.983 -0.322 1.00 0.00 N HETATM 26 CA DSG A 3 0.567 -4.040 0.385 1.00 0.00 C HETATM 27 C DSG A 3 1.111 -2.818 -0.418 1.00 0.00 C HETATM 28 O DSG A 3 2.207 -2.918 -0.977 1.00 0.00 O HETATM 29 CB DSG A 3 -0.107 -3.658 1.741 1.00 0.00 C HETATM 30 CG DSG A 3 -0.953 -4.758 2.419 1.00 0.00 C HETATM 31 OD1 DSG A 3 -2.145 -4.902 2.153 1.00 0.00 O HETATM 32 ND2 DSG A 3 -0.367 -5.551 3.303 1.00 0.00 N HETATM 0 HD22 DSG A 3 -0.904 -6.285 3.765 1.00 0.00 H new HETATM 0 HD21 DSG A 3 0.621 -5.428 3.522 1.00 0.00 H new HETATM 0 HB3 DSG A 3 0.674 -3.350 2.436 1.00 0.00 H new HETATM 0 HB2 DSG A 3 -0.745 -2.790 1.573 1.00 0.00 H new HETATM 0 HA DSG A 3 1.504 -4.572 0.550 1.00 0.00 H new ATOM 39 N ASP A 4 0.434 -1.657 -0.512 1.00 0.00 N ATOM 40 CA ASP A 4 0.520 -0.694 -1.644 1.00 0.00 C ATOM 41 C ASP A 4 1.875 0.074 -1.564 1.00 0.00 C ATOM 42 O ASP A 4 2.521 0.251 -2.600 1.00 0.00 O ATOM 43 CB ASP A 4 -0.769 0.182 -1.679 1.00 0.00 C ATOM 44 CG ASP A 4 -1.435 0.361 -3.050 1.00 0.00 C ATOM 45 OD1 ASP A 4 -2.241 -0.515 -3.435 1.00 0.00 O ATOM 46 OD2 ASP A 4 -1.177 1.373 -3.740 1.00 0.00 O ATOM 0 H ASP A 4 -0.209 -1.347 0.216 1.00 0.00 H new ATOM 0 HA ASP A 4 0.539 -1.194 -2.612 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.499 -0.257 -0.999 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.522 1.169 -1.288 1.00 0.00 H new ATOM 51 N THR A 5 2.352 0.568 -0.402 1.00 0.00 N ATOM 52 CA THR A 5 3.778 0.891 -0.126 1.00 0.00 C ATOM 53 C THR A 5 4.092 2.406 -0.318 1.00 0.00 C ATOM 54 O THR A 5 4.459 2.810 -1.427 1.00 0.00 O ATOM 55 CB THR A 5 4.369 0.183 1.149 1.00 0.00 C ATOM 56 OG1 THR A 5 3.713 0.729 2.332 1.00 0.00 O ATOM 57 CG2 THR A 5 4.158 -1.344 1.211 1.00 0.00 C ATOM 0 H THR A 5 1.744 0.760 0.394 1.00 0.00 H new ATOM 0 HA THR A 5 4.372 0.416 -0.907 1.00 0.00 H new ATOM 0 HB THR A 5 5.442 0.368 1.103 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.601 -1.736 2.127 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.091 -1.564 1.201 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.633 -1.812 0.349 1.00 0.00 H new ATOM 64 N GLY A 6 3.921 3.302 0.676 1.00 0.00 N ATOM 65 CA GLY A 6 4.121 4.769 0.563 1.00 0.00 C ATOM 66 C GLY A 6 2.982 5.371 -0.312 1.00 0.00 C ATOM 67 O GLY A 6 2.020 4.657 -0.606 1.00 0.00 O ATOM 0 H GLY A 6 3.630 3.019 1.612 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.117 5.227 1.552 1.00 0.00 H new ATOM 0 HA3 GLY A 6 5.092 4.983 0.116 1.00 0.00 H new HETATM 71 N ORN A 7 3.039 6.624 -0.808 1.00 0.00 N HETATM 72 CA ORN A 7 1.880 7.403 -1.319 1.00 0.00 C HETATM 73 CB ORN A 7 2.400 8.812 -1.734 1.00 0.00 C HETATM 74 CG ORN A 7 3.889 9.195 -1.517 1.00 0.00 C HETATM 75 CD ORN A 7 4.835 8.464 -2.487 1.00 0.00 C HETATM 76 NE ORN A 7 4.985 9.205 -3.752 1.00 0.00 N HETATM 77 C ORN A 7 1.167 6.668 -2.497 1.00 0.00 C HETATM 78 O ORN A 7 1.566 6.868 -3.646 1.00 0.00 O HETATM 0 HG3 ORN A 7 4.006 10.271 -1.643 1.00 0.00 H new HETATM 0 HG2 ORN A 7 4.175 8.962 -0.491 1.00 0.00 H new HETATM 0 HE2 ORN A 7 5.585 8.837 -4.491 1.00 0.00 H new HETATM 0 HE1 ORN A 7 4.489 10.086 -3.889 1.00 0.00 H new HETATM 0 HD3 ORN A 7 5.812 8.338 -2.019 1.00 0.00 H new HETATM 0 HD2 ORN A 7 4.448 7.466 -2.692 1.00 0.00 H new HETATM 0 HB3 ORN A 7 2.187 8.934 -2.796 1.00 0.00 H new HETATM 0 HB2 ORN A 7 1.797 9.548 -1.202 1.00 0.00 H new HETATM 0 HA ORN A 7 1.125 7.507 -0.540 1.00 0.00 H new HETATM 0 H ORN A 7 3.967 7.047 -0.783 1.00 0.00 H new ATOM 90 N ASP A 8 0.103 5.864 -2.304 1.00 0.00 N ATOM 91 CA ASP A 8 -0.846 5.419 -3.362 1.00 0.00 C ATOM 92 C ASP A 8 -2.048 4.695 -2.683 1.00 0.00 C ATOM 93 O ASP A 8 -1.887 4.203 -1.563 1.00 0.00 O ATOM 94 CB ASP A 8 -0.057 4.480 -4.320 1.00 0.00 C ATOM 95 CG ASP A 8 -0.543 4.471 -5.774 1.00 0.00 C ATOM 96 OD1 ASP A 8 -0.100 5.325 -6.572 1.00 0.00 O ATOM 97 OD2 ASP A 8 -1.376 3.605 -6.124 1.00 0.00 O ATOM 0 H ASP A 8 -0.133 5.492 -1.384 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.250 6.252 -3.937 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.993 4.773 -4.307 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.109 3.463 -3.930 1.00 0.00 H new HETATM 102 N DAL A 9 -3.227 4.504 -3.314 1.00 0.00 N HETATM 103 CA DAL A 9 -4.218 3.439 -2.995 1.00 0.00 C HETATM 104 CB DAL A 9 -4.051 2.027 -3.599 1.00 0.00 C HETATM 105 C DAL A 9 -5.679 3.983 -2.932 1.00 0.00 C HETATM 106 O DAL A 9 -6.001 4.908 -3.679 1.00 0.00 O HETATM 0 HB3 DAL A 9 -4.073 2.092 -4.687 1.00 0.00 H new HETATM 0 HB2 DAL A 9 -3.098 1.605 -3.280 1.00 0.00 H new HETATM 0 HB1 DAL A 9 -4.864 1.386 -3.257 1.00 0.00 H new HETATM 0 HA DAL A 9 -3.925 3.170 -1.980 1.00 0.00 H new ATOM 112 N ASP A 10 -6.615 3.425 -2.138 1.00 0.00 N ATOM 113 CA ASP A 10 -7.895 4.064 -1.717 1.00 0.00 C ATOM 114 C ASP A 10 -7.840 4.397 -0.192 1.00 0.00 C ATOM 115 O ASP A 10 -8.706 5.129 0.289 1.00 0.00 O ATOM 116 CB ASP A 10 -9.092 3.180 -2.177 1.00 0.00 C ATOM 117 CG ASP A 10 -10.099 3.832 -3.134 1.00 0.00 C ATOM 118 OD1 ASP A 10 -9.906 3.781 -4.370 1.00 0.00 O ATOM 119 OD2 ASP A 10 -11.102 4.396 -2.644 1.00 0.00 O ATOM 0 H ASP A 10 -6.505 2.486 -1.755 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.049 5.026 -2.207 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -8.692 2.288 -2.659 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -9.631 2.848 -1.290 1.00 0.00 H new ATOM 124 N GLY A 11 -6.826 3.969 0.588 1.00 0.00 N ATOM 125 CA GLY A 11 -6.749 4.132 2.065 1.00 0.00 C ATOM 126 C GLY A 11 -5.824 3.042 2.686 1.00 0.00 C ATOM 127 O GLY A 11 -6.287 1.915 2.881 1.00 0.00 O ATOM 0 H GLY A 11 -6.014 3.487 0.203 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.367 5.123 2.308 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -7.747 4.060 2.497 1.00 0.00 H new HETATM 131 N DSN A 12 -4.578 3.318 3.128 1.00 0.00 N HETATM 132 CA DSN A 12 -4.090 4.658 3.561 1.00 0.00 C HETATM 133 C DSN A 12 -3.211 4.573 4.843 1.00 0.00 C HETATM 134 O DSN A 12 -3.741 4.801 5.946 1.00 0.00 O HETATM 135 CB DSN A 12 -3.858 5.608 2.354 1.00 0.00 C HETATM 136 OG DSN A 12 -4.190 6.948 2.696 1.00 0.00 O HETATM 0 HG DSN A 12 -4.035 7.531 1.923 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -2.816 5.556 2.039 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -4.463 5.283 1.508 1.00 0.00 H new HETATM 0 HA DSN A 12 -4.828 5.311 4.027 1.00 0.00 H new HETATM 0 H DSN A 12 -4.324 2.486 3.661 1.00 0.00 H new HETATM 142 N LME A 13 -1.904 4.236 4.838 1.00 0.00 N HETATM 143 CA LME A 13 -1.188 3.341 3.898 1.00 0.00 C HETATM 144 CB LME A 13 -1.002 3.819 2.388 1.00 0.00 C HETATM 145 C1 LME A 13 0.437 4.357 2.119 1.00 0.00 C HETATM 146 CG LME A 13 -1.307 2.713 1.317 1.00 0.00 C HETATM 147 CD LME A 13 -2.086 1.450 1.713 1.00 0.00 C HETATM 148 OE1 LME A 13 -3.284 1.343 1.368 1.00 0.00 O HETATM 149 OE2 LME A 13 -1.503 0.554 2.365 1.00 0.00 O HETATM 150 C LME A 13 0.009 2.527 4.512 1.00 0.00 C HETATM 151 O LME A 13 0.178 2.500 5.730 1.00 0.00 O HETATM 0 HG3 LME A 13 -1.856 3.191 0.506 1.00 0.00 H new HETATM 0 HG2 LME A 13 -0.351 2.388 0.906 1.00 0.00 H new HETATM 0 HE2 LME A 13 -2.167 -0.062 2.740 1.00 0.00 H new HETATM 0 HB LME A 13 -1.739 4.614 2.277 1.00 0.00 H new HETATM 0 HA LME A 13 -1.960 2.587 3.746 1.00 0.00 H new HETATM 0 H13 LME A 13 0.636 5.207 2.772 1.00 0.00 H new HETATM 0 H12 LME A 13 1.163 3.569 2.318 1.00 0.00 H new HETATM 0 H11 LME A 13 0.519 4.672 1.079 1.00 0.00 H new HETATM 160 C KYN A 14 2.453 0.313 2.739 1.00 0.00 C HETATM 161 N KYN A 14 0.843 1.832 3.694 1.00 0.00 N HETATM 162 C1 KYN A 14 4.091 1.137 5.671 1.00 0.00 C HETATM 163 N1 KYN A 14 4.821 -1.015 7.697 1.00 0.00 N HETATM 164 O2 KYN A 14 4.859 0.375 5.079 1.00 0.00 O HETATM 165 CA KYN A 14 2.031 1.023 4.049 1.00 0.00 C HETATM 166 CB KYN A 14 3.119 1.907 4.733 1.00 0.00 C HETATM 167 CG KYN A 14 4.533 0.226 8.097 1.00 0.00 C HETATM 168 CZ KYN A 14 3.870 2.733 9.132 1.00 0.00 C HETATM 169 CD1 KYN A 14 4.626 0.478 9.470 1.00 0.00 C HETATM 170 CD2 KYN A 14 4.149 1.266 7.199 1.00 0.00 C HETATM 171 CE1 KYN A 14 4.313 1.730 9.976 1.00 0.00 C HETATM 172 CE2 KYN A 14 3.798 2.509 7.764 1.00 0.00 C HETATM 173 O KYN A 14 1.742 -0.493 2.136 1.00 0.00 O HETATM 0 HN1A KYN A 14 4.770 -1.257 6.707 1.00 0.00 H new HETATM 0 HZ KYN A 14 3.577 3.700 9.542 1.00 0.00 H new HETATM 0 HN1 KYN A 14 5.092 -1.721 8.381 1.00 0.00 H new HETATM 0 HE2 KYN A 14 3.462 3.314 7.111 1.00 0.00 H new HETATM 0 HE1 KYN A 14 4.416 1.925 11.043 1.00 0.00 H new HETATM 0 HD1 KYN A 14 4.946 -0.315 10.146 1.00 0.00 H new HETATM 0 HBA KYN A 14 2.623 2.688 5.309 1.00 0.00 H new HETATM 0 HB KYN A 14 3.702 2.405 3.958 1.00 0.00 H new HETATM 0 HA KYN A 14 1.836 0.260 4.803 1.00 0.00 H new HETATM 0 H KYN A 14 0.488 1.824 2.738 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 -2.301 -8.415 -1.017 1.00 0.00 C HETATM 186 O1 DKA A 1 -3.212 -8.514 -0.193 1.00 0.00 O HETATM 187 C2 DKA A 1 -1.370 -9.642 -1.260 1.00 0.00 C HETATM 188 C3 DKA A 1 -1.875 -10.689 -2.275 1.00 0.00 C HETATM 189 C4 DKA A 1 -2.627 -11.867 -1.622 1.00 0.00 C HETATM 190 C5 DKA A 1 -3.332 -11.486 -0.308 1.00 0.00 C HETATM 191 C6 DKA A 1 -4.078 -12.677 0.321 1.00 0.00 C HETATM 192 C7 DKA A 1 -5.161 -12.239 1.327 1.00 0.00 C HETATM 193 C8 DKA A 1 -5.994 -13.422 1.857 1.00 0.00 C HETATM 194 C9 DKA A 1 -6.733 -13.091 3.168 1.00 0.00 C HETATM 195 C10 DKA A 1 -5.834 -13.205 4.405 1.00 0.00 C HETATM 0 H103 DKA A 1 -5.454 -14.224 4.486 1.00 0.00 H new HETATM 0 H102 DKA A 1 -4.997 -12.512 4.312 1.00 0.00 H new HETATM 0 H101 DKA A 1 -6.410 -12.960 5.297 1.00 0.00 H new HETATM 0 H92 DKA A 1 -7.133 -12.079 3.108 1.00 0.00 H new HETATM 0 H91 DKA A 1 -7.583 -13.764 3.280 1.00 0.00 H new HETATM 0 H82 DKA A 1 -6.721 -13.717 1.100 1.00 0.00 H new HETATM 0 H81 DKA A 1 -5.339 -14.278 2.020 1.00 0.00 H new HETATM 0 H72 DKA A 1 -4.687 -11.729 2.166 1.00 0.00 H new HETATM 0 H71 DKA A 1 -5.824 -11.518 0.849 1.00 0.00 H new HETATM 0 H62 DKA A 1 -4.540 -13.269 -0.469 1.00 0.00 H new HETATM 0 H61 DKA A 1 -3.360 -13.324 0.825 1.00 0.00 H new HETATM 0 H52 DKA A 1 -2.595 -11.106 0.400 1.00 0.00 H new HETATM 0 H51 DKA A 1 -4.038 -10.677 -0.498 1.00 0.00 H new HETATM 0 H42 DKA A 1 -3.366 -12.251 -2.325 1.00 0.00 H new HETATM 0 H41 DKA A 1 -1.922 -12.675 -1.427 1.00 0.00 H new HETATM 0 H32 DKA A 1 -2.535 -10.200 -2.992 1.00 0.00 H new HETATM 0 H31 DKA A 1 -1.026 -11.077 -2.837 1.00 0.00 H new HETATM 0 H22 DKA A 1 -0.401 -9.275 -1.599 1.00 0.00 H new HETATM 0 H21 DKA A 1 -1.205 -10.142 -0.305 1.00 0.00 H new