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 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 Single : A 12 DSN OG : rot 180:sc= -0.181 USER MOD Single : A 13 LME OE2 : rot 179:sc= -0.283 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 2 3.633 -7.710 0.609 1.00 0.00 N ATOM 2 CA TRP A 2 3.056 -6.726 1.564 1.00 0.00 C ATOM 3 C TRP A 2 3.883 -5.407 1.500 1.00 0.00 C ATOM 4 O TRP A 2 5.075 -5.485 1.156 1.00 0.00 O ATOM 5 CB TRP A 2 2.779 -7.337 2.976 1.00 0.00 C ATOM 6 CG TRP A 2 2.853 -6.338 4.148 1.00 0.00 C ATOM 7 CD1 TRP A 2 4.064 -5.827 4.670 1.00 0.00 C ATOM 8 CD2 TRP A 2 1.852 -5.782 4.925 1.00 0.00 C ATOM 9 NE1 TRP A 2 3.842 -4.972 5.764 1.00 0.00 N ATOM 10 CE2 TRP A 2 2.465 -4.958 5.905 1.00 0.00 C ATOM 11 CE3 TRP A 2 0.439 -5.864 4.841 1.00 0.00 C ATOM 12 CZ2 TRP A 2 1.673 -4.298 6.875 1.00 0.00 C ATOM 13 CZ3 TRP A 2 -0.323 -5.203 5.811 1.00 0.00 C ATOM 14 CH2 TRP A 2 0.288 -4.472 6.838 1.00 0.00 C ATOM 0 HA TRP A 2 2.046 -6.446 1.264 1.00 0.00 H new ATOM 0 HB2 TRP A 2 1.789 -7.793 2.970 1.00 0.00 H new ATOM 0 HB3 TRP A 2 3.497 -8.137 3.155 1.00 0.00 H new ATOM 0 HD1 TRP A 2 5.041 -6.065 4.276 1.00 0.00 H new ATOM 0 HE1 TRP A 2 4.535 -4.477 6.324 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -0.037 -6.422 4.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 2.130 -3.673 7.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -1.401 -5.257 5.767 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.323 -4.035 7.615 1.00 0.00 H new HETATM 25 N DSG A 3 3.388 -4.181 1.786 1.00 0.00 N HETATM 26 CA DSG A 3 3.907 -2.888 1.256 1.00 0.00 C HETATM 27 C DSG A 3 3.208 -2.284 -0.013 1.00 0.00 C HETATM 28 O DSG A 3 2.968 -1.076 -0.019 1.00 0.00 O HETATM 29 CB DSG A 3 4.024 -1.899 2.455 1.00 0.00 C HETATM 30 CG DSG A 3 2.746 -1.720 3.308 1.00 0.00 C HETATM 31 OD1 DSG A 3 2.803 -1.420 4.499 1.00 0.00 O HETATM 32 ND2 DSG A 3 1.573 -1.908 2.722 1.00 0.00 N HETATM 0 HD22 DSG A 3 0.712 -1.798 3.257 1.00 0.00 H new HETATM 0 HD21 DSG A 3 1.531 -2.163 1.735 1.00 0.00 H new HETATM 0 HB3 DSG A 3 4.828 -2.241 3.107 1.00 0.00 H new HETATM 0 HB2 DSG A 3 4.320 -0.923 2.069 1.00 0.00 H new HETATM 0 HA DSG A 3 4.886 -3.095 0.825 1.00 0.00 H new ATOM 39 N ASP A 4 3.006 -3.032 -1.115 1.00 0.00 N ATOM 40 CA ASP A 4 2.132 -2.740 -2.285 1.00 0.00 C ATOM 41 C ASP A 4 1.087 -1.641 -1.906 1.00 0.00 C ATOM 42 O ASP A 4 1.063 -0.600 -2.562 1.00 0.00 O ATOM 43 CB ASP A 4 1.504 -4.077 -2.784 1.00 0.00 C ATOM 44 CG ASP A 4 1.310 -4.208 -4.299 1.00 0.00 C ATOM 45 OD1 ASP A 4 1.972 -3.456 -5.050 1.00 0.00 O ATOM 46 OD2 ASP A 4 0.501 -5.049 -4.752 1.00 0.00 O ATOM 0 H ASP A 4 3.483 -3.927 -1.226 1.00 0.00 H new ATOM 0 HA ASP A 4 2.702 -2.328 -3.118 1.00 0.00 H new ATOM 0 HB2 ASP A 4 2.135 -4.899 -2.447 1.00 0.00 H new ATOM 0 HB3 ASP A 4 0.534 -4.201 -2.302 1.00 0.00 H new ATOM 51 N THR A 5 0.312 -1.769 -0.803 1.00 0.00 N ATOM 52 CA THR A 5 -0.860 -0.931 -0.433 1.00 0.00 C ATOM 53 C THR A 5 -0.504 0.137 0.643 1.00 0.00 C ATOM 54 O THR A 5 -1.110 0.162 1.715 1.00 0.00 O ATOM 55 CB THR A 5 -1.684 -0.458 -1.685 1.00 0.00 C ATOM 56 OG1 THR A 5 -3.071 -0.229 -1.292 1.00 0.00 O ATOM 57 CG2 THR A 5 -1.232 0.880 -2.317 1.00 0.00 C ATOM 0 H THR A 5 0.494 -2.495 -0.110 1.00 0.00 H new ATOM 0 HA THR A 5 -1.585 -1.555 0.089 1.00 0.00 H new ATOM 0 HB THR A 5 -1.536 -1.256 -2.413 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.867 1.111 -3.172 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.313 1.677 -1.578 1.00 0.00 H new ATOM 0 HG23 THR A 5 -0.196 0.795 -2.647 1.00 0.00 H new ATOM 64 N GLY A 6 0.516 1.006 0.427 1.00 0.00 N ATOM 65 CA GLY A 6 0.726 2.287 1.150 1.00 0.00 C ATOM 66 C GLY A 6 2.249 2.489 1.418 1.00 0.00 C ATOM 67 O GLY A 6 2.742 2.003 2.438 1.00 0.00 O ATOM 0 H GLY A 6 1.235 0.830 -0.275 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.336 3.117 0.561 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.178 2.279 2.092 1.00 0.00 H new HETATM 71 N ORN A 7 3.035 3.216 0.598 1.00 0.00 N HETATM 72 CA ORN A 7 4.272 3.942 0.996 1.00 0.00 C HETATM 73 CB ORN A 7 5.122 4.143 -0.295 1.00 0.00 C HETATM 74 CG ORN A 7 4.876 3.147 -1.455 1.00 0.00 C HETATM 75 CD ORN A 7 3.860 3.668 -2.487 1.00 0.00 C HETATM 76 NE ORN A 7 3.025 2.576 -3.018 1.00 0.00 N HETATM 77 C ORN A 7 3.957 5.296 1.701 1.00 0.00 C HETATM 78 O ORN A 7 3.104 6.039 1.208 1.00 0.00 O HETATM 0 HG3 ORN A 7 5.822 2.940 -1.956 1.00 0.00 H new HETATM 0 HG2 ORN A 7 4.519 2.202 -1.046 1.00 0.00 H new HETATM 0 HE2 ORN A 7 2.306 2.776 -3.713 1.00 0.00 H new HETATM 0 HE1 ORN A 7 3.166 1.620 -2.690 1.00 0.00 H new HETATM 0 HD3 ORN A 7 3.224 4.423 -2.025 1.00 0.00 H new HETATM 0 HD2 ORN A 7 4.389 4.155 -3.306 1.00 0.00 H new HETATM 0 HB3 ORN A 7 4.940 5.151 -0.668 1.00 0.00 H new HETATM 0 HB2 ORN A 7 6.175 4.091 -0.020 1.00 0.00 H new HETATM 0 HA ORN A 7 4.829 3.360 1.730 1.00 0.00 H new HETATM 0 H ORN A 7 2.889 2.954 -0.377 1.00 0.00 H new ATOM 90 N ASP A 8 4.657 5.725 2.771 1.00 0.00 N ATOM 91 CA ASP A 8 4.199 6.714 3.779 1.00 0.00 C ATOM 92 C ASP A 8 4.175 8.133 3.135 1.00 0.00 C ATOM 93 O ASP A 8 5.099 8.911 3.388 1.00 0.00 O ATOM 94 CB ASP A 8 5.107 6.564 5.047 1.00 0.00 C ATOM 95 CG ASP A 8 6.257 5.521 5.022 1.00 0.00 C ATOM 96 OD1 ASP A 8 6.013 4.338 5.341 1.00 0.00 O ATOM 97 OD2 ASP A 8 7.392 5.911 4.672 1.00 0.00 O ATOM 0 H ASP A 8 5.596 5.380 2.968 1.00 0.00 H new ATOM 0 HA ASP A 8 3.175 6.540 4.111 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.549 7.539 5.254 1.00 0.00 H new ATOM 0 HB3 ASP A 8 4.460 6.322 5.890 1.00 0.00 H new HETATM 102 N DAL A 9 3.124 8.576 2.417 1.00 0.00 N HETATM 103 CA DAL A 9 3.002 9.929 1.808 1.00 0.00 C HETATM 104 CB DAL A 9 2.989 11.180 2.715 1.00 0.00 C HETATM 105 C DAL A 9 2.017 9.957 0.600 1.00 0.00 C HETATM 106 O DAL A 9 0.865 10.353 0.784 1.00 0.00 O HETATM 0 HB3 DAL A 9 2.146 11.122 3.403 1.00 0.00 H new HETATM 0 HB2 DAL A 9 3.918 11.227 3.283 1.00 0.00 H new HETATM 0 HB1 DAL A 9 2.894 12.075 2.100 1.00 0.00 H new HETATM 0 HA DAL A 9 4.006 10.075 1.410 1.00 0.00 H new ATOM 112 N ASP A 10 2.405 9.628 -0.650 1.00 0.00 N ATOM 113 CA ASP A 10 1.748 10.069 -1.909 1.00 0.00 C ATOM 114 C ASP A 10 0.233 9.707 -1.857 1.00 0.00 C ATOM 115 O ASP A 10 -0.596 10.597 -2.065 1.00 0.00 O ATOM 116 CB ASP A 10 2.526 9.462 -3.116 1.00 0.00 C ATOM 117 CG ASP A 10 3.889 10.097 -3.422 1.00 0.00 C ATOM 118 OD1 ASP A 10 3.942 11.269 -3.857 1.00 0.00 O ATOM 119 OD2 ASP A 10 4.919 9.412 -3.241 1.00 0.00 O ATOM 0 H ASP A 10 3.211 9.028 -0.822 1.00 0.00 H new ATOM 0 HA ASP A 10 1.785 11.151 -2.034 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.676 8.399 -2.929 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.901 9.544 -4.005 1.00 0.00 H new ATOM 124 N GLY A 11 -0.201 8.485 -1.484 1.00 0.00 N ATOM 125 CA GLY A 11 -1.541 7.917 -1.793 1.00 0.00 C ATOM 126 C GLY A 11 -2.304 7.652 -0.459 1.00 0.00 C ATOM 127 O GLY A 11 -3.019 8.542 0.005 1.00 0.00 O ATOM 0 H GLY A 11 0.382 7.845 -0.945 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.107 8.607 -2.419 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.435 6.990 -2.356 1.00 0.00 H new HETATM 131 N DSN A 12 -2.222 6.473 0.190 1.00 0.00 N HETATM 132 CA DSN A 12 -3.263 5.905 1.091 1.00 0.00 C HETATM 133 C DSN A 12 -3.421 4.366 0.889 1.00 0.00 C HETATM 134 O DSN A 12 -2.483 3.743 0.375 1.00 0.00 O HETATM 135 CB DSN A 12 -3.348 6.668 2.440 1.00 0.00 C HETATM 136 OG DSN A 12 -2.370 7.697 2.509 1.00 0.00 O HETATM 0 HG DSN A 12 -2.446 8.163 3.368 1.00 0.00 H new HETATM 0 HB3 DSN A 12 -4.342 7.099 2.555 1.00 0.00 H new HETATM 0 HB2 DSN A 12 -3.205 5.971 3.265 1.00 0.00 H new HETATM 0 HA DSN A 12 -4.300 6.122 0.834 1.00 0.00 H new HETATM 0 H DSN A 12 -1.717 5.864 -0.454 1.00 0.00 H new HETATM 142 N LME A 13 -4.501 3.679 1.306 1.00 0.00 N HETATM 143 CA LME A 13 -4.655 2.213 1.466 1.00 0.00 C HETATM 144 CB LME A 13 -5.119 1.732 2.904 1.00 0.00 C HETATM 145 C1 LME A 13 -4.591 0.317 3.273 1.00 0.00 C HETATM 146 CG LME A 13 -4.709 2.695 4.071 1.00 0.00 C HETATM 147 CD LME A 13 -4.431 2.025 5.432 1.00 0.00 C HETATM 148 OE1 LME A 13 -5.282 2.133 6.341 1.00 0.00 O HETATM 149 OE2 LME A 13 -3.358 1.402 5.590 1.00 0.00 O HETATM 150 C LME A 13 -5.208 1.475 0.196 1.00 0.00 C HETATM 151 O LME A 13 -5.716 2.131 -0.712 1.00 0.00 O HETATM 0 HG3 LME A 13 -3.816 3.242 3.768 1.00 0.00 H new HETATM 0 HG2 LME A 13 -5.503 3.430 4.205 1.00 0.00 H new HETATM 0 HE2 LME A 13 -3.319 1.043 6.501 1.00 0.00 H new HETATM 0 HB LME A 13 -6.205 1.723 2.813 1.00 0.00 H new HETATM 0 HA LME A 13 -3.642 1.810 1.485 1.00 0.00 H new HETATM 0 H13 LME A 13 -4.958 -0.409 2.548 1.00 0.00 H new HETATM 0 H12 LME A 13 -3.501 0.321 3.262 1.00 0.00 H new HETATM 0 H11 LME A 13 -4.943 0.045 4.268 1.00 0.00 H new HETATM 160 C KYN A 14 -4.024 -1.230 -1.436 1.00 0.00 C HETATM 161 N KYN A 14 -5.237 0.122 0.162 1.00 0.00 N HETATM 162 C1 KYN A 14 -7.124 -2.430 -2.082 1.00 0.00 C HETATM 163 N1 KYN A 14 -7.887 -2.165 -5.011 1.00 0.00 N HETATM 164 O2 KYN A 14 -6.384 -3.242 -2.645 1.00 0.00 O HETATM 165 CA KYN A 14 -5.434 -0.717 -1.049 1.00 0.00 C HETATM 166 CB KYN A 14 -6.514 -1.807 -0.795 1.00 0.00 C HETATM 167 CG KYN A 14 -8.806 -2.007 -4.056 1.00 0.00 C HETATM 168 CZ KYN A 14 -10.860 -1.642 -2.199 1.00 0.00 C HETATM 169 CD1 KYN A 14 -10.107 -1.717 -4.479 1.00 0.00 C HETATM 170 CD2 KYN A 14 -8.510 -2.118 -2.664 1.00 0.00 C HETATM 171 CE1 KYN A 14 -11.123 -1.537 -3.553 1.00 0.00 C HETATM 172 CE2 KYN A 14 -9.575 -1.927 -1.759 1.00 0.00 C HETATM 173 O KYN A 14 -3.793 -2.373 -1.839 1.00 0.00 O HETATM 0 HN1A KYN A 14 -6.922 -2.378 -4.760 1.00 0.00 H new HETATM 0 HZ KYN A 14 -11.664 -1.501 -1.476 1.00 0.00 H new HETATM 0 HN1 KYN A 14 -8.150 -2.073 -5.992 1.00 0.00 H new HETATM 0 HE2 KYN A 14 -9.384 -2.005 -0.689 1.00 0.00 H new HETATM 0 HE1 KYN A 14 -12.134 -1.312 -3.893 1.00 0.00 H new HETATM 0 HD1 KYN A 14 -10.324 -1.632 -5.544 1.00 0.00 H new HETATM 0 HBA KYN A 14 -7.318 -1.371 -0.202 1.00 0.00 H new HETATM 0 HB KYN A 14 -6.073 -2.604 -0.196 1.00 0.00 H new HETATM 0 HA KYN A 14 -5.841 -0.171 -1.900 1.00 0.00 H new TER 184 KYN A 14 HETATM 185 C1 DKA A 1 3.647 -7.599 -0.735 1.00 0.00 C HETATM 186 O1 DKA A 1 2.766 -6.939 -1.291 1.00 0.00 O HETATM 187 C2 DKA A 1 4.717 -8.317 -1.612 1.00 0.00 C HETATM 188 C3 DKA A 1 4.460 -8.339 -3.134 1.00 0.00 C HETATM 189 C4 DKA A 1 4.272 -9.760 -3.704 1.00 0.00 C HETATM 190 C5 DKA A 1 5.324 -10.135 -4.762 1.00 0.00 C HETATM 191 C6 DKA A 1 4.857 -11.295 -5.663 1.00 0.00 C HETATM 192 C7 DKA A 1 5.711 -11.443 -6.936 1.00 0.00 C HETATM 193 C8 DKA A 1 5.079 -10.754 -8.162 1.00 0.00 C HETATM 194 C9 DKA A 1 5.919 -10.927 -9.442 1.00 0.00 C HETATM 195 C10 DKA A 1 6.137 -12.397 -9.816 1.00 0.00 C HETATM 0 H103 DKA A 1 6.659 -12.905 -9.005 1.00 0.00 H new HETATM 0 H102 DKA A 1 5.173 -12.877 -9.984 1.00 0.00 H new HETATM 0 H101 DKA A 1 6.735 -12.456 -10.725 1.00 0.00 H new HETATM 0 H92 DKA A 1 5.424 -10.417 -10.268 1.00 0.00 H new HETATM 0 H91 DKA A 1 6.887 -10.445 -9.304 1.00 0.00 H new HETATM 0 H82 DKA A 1 4.082 -11.162 -8.329 1.00 0.00 H new HETATM 0 H81 DKA A 1 4.957 -9.691 -7.953 1.00 0.00 H new HETATM 0 H72 DKA A 1 6.699 -11.020 -6.756 1.00 0.00 H new HETATM 0 H71 DKA A 1 5.852 -12.502 -7.152 1.00 0.00 H new HETATM 0 H62 DKA A 1 4.893 -12.226 -5.097 1.00 0.00 H new HETATM 0 H61 DKA A 1 3.817 -11.133 -5.946 1.00 0.00 H new HETATM 0 H52 DKA A 1 5.543 -9.263 -5.379 1.00 0.00 H new HETATM 0 H51 DKA A 1 6.253 -10.415 -4.265 1.00 0.00 H new HETATM 0 H42 DKA A 1 4.315 -10.480 -2.887 1.00 0.00 H new HETATM 0 H41 DKA A 1 3.279 -9.838 -4.146 1.00 0.00 H new HETATM 0 H32 DKA A 1 3.571 -7.747 -3.353 1.00 0.00 H new HETATM 0 H31 DKA A 1 5.296 -7.859 -3.643 1.00 0.00 H new HETATM 0 H22 DKA A 1 5.680 -7.837 -1.436 1.00 0.00 H new HETATM 0 H21 DKA A 1 4.806 -9.347 -1.266 1.00 0.00 H new