USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 hydrogens (97 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 1 DAL H2 : A 1 DAL N : A 11 ALA C :(H bumps) USER MOD NoAdj-H: A 1 DAL H : A 1 DAL N : A 11 ALA C :(H bumps) USER MOD NoAdj-H: A 2 MLE H : A 2 MLE N : A 1 DAL C :(H bumps) USER MOD NoAdj-H: A 3 MLE H : A 3 MLE N : A 2 MLE C :(H bumps) USER MOD NoAdj-H: A 4 MVA H : A 4 MVA N : A 3 MLE C :(H bumps) USER MOD NoAdj-H: A 5 BMT H : A 5 BMT N : A 4 MVA C :(H bumps) USER MOD NoAdj-H: A 6 ABA H : A 6 ABA N : A 5 BMT C :(H bumps) USER MOD NoAdj-H: A 7 SAR H : A 7 SAR N : A 6 ABA C :(H bumps) USER MOD NoAdj-H: A 8 MLE H : A 8 MLE N : A 7 SAR C :(H bumps) USER MOD NoAdj-H: A 10 MLE H : A 10 MLE N : A 9 VAL C :(H bumps) USER MOD Single : A 5 BMT OG1 : rot 58:sc= 0.428! USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 -2.978 -5.323 -3.167 1.00 0.00 N HETATM 2 CA DAL A 1 -1.573 -5.564 -3.636 1.00 0.00 C HETATM 3 CB DAL A 1 -1.634 -6.306 -4.987 1.00 0.00 C HETATM 4 C DAL A 1 -0.838 -6.395 -2.588 1.00 0.00 C HETATM 5 O DAL A 1 -1.412 -7.290 -2.002 1.00 0.00 O HETATM 0 HB3 DAL A 1 -2.153 -7.256 -4.857 1.00 0.00 H new HETATM 0 HB2 DAL A 1 -2.171 -5.696 -5.713 1.00 0.00 H new HETATM 0 HB1 DAL A 1 -0.622 -6.491 -5.346 1.00 0.00 H new HETATM 0 HA DAL A 1 -1.036 -4.625 -3.770 1.00 0.00 H new HETATM 11 N MLE A 2 0.421 -6.085 -2.369 1.00 0.00 N HETATM 12 CN MLE A 2 1.324 -5.977 -3.567 1.00 0.00 C HETATM 13 CA MLE A 2 0.967 -6.074 -0.959 1.00 0.00 C HETATM 14 CB MLE A 2 1.857 -7.312 -0.713 1.00 0.00 C HETATM 15 CG MLE A 2 1.110 -8.604 -1.120 1.00 0.00 C HETATM 16 CD1 MLE A 2 2.127 -9.744 -1.232 1.00 0.00 C HETATM 17 CD2 MLE A 2 0.091 -8.974 -0.033 1.00 0.00 C HETATM 18 C MLE A 2 1.808 -4.828 -0.663 1.00 0.00 C HETATM 19 O MLE A 2 2.892 -4.943 -0.127 1.00 0.00 O HETATM 0 HD23 MLE A 2 0.610 -9.138 0.911 1.00 0.00 H new HETATM 0 HD22 MLE A 2 -0.627 -8.162 0.084 1.00 0.00 H new HETATM 0 HD21 MLE A 2 -0.434 -9.884 -0.321 1.00 0.00 H new HETATM 0 HD13 MLE A 2 2.872 -9.494 -1.987 1.00 0.00 H new HETATM 0 HD12 MLE A 2 2.619 -9.888 -0.270 1.00 0.00 H new HETATM 0 HD11 MLE A 2 1.614 -10.662 -1.519 1.00 0.00 H new HETATM 0 HN3 MLE A 2 1.875 -5.037 -3.524 1.00 0.00 H new HETATM 0 HN2 MLE A 2 2.027 -6.810 -3.569 1.00 0.00 H new HETATM 0 HN1 MLE A 2 0.725 -6.005 -4.478 1.00 0.00 H new HETATM 0 HG MLE A 2 0.599 -8.445 -2.070 1.00 0.00 H new HETATM 0 HB3 MLE A 2 2.781 -7.223 -1.285 1.00 0.00 H new HETATM 0 HB2 MLE A 2 2.137 -7.363 0.339 1.00 0.00 H new HETATM 0 HA MLE A 2 0.099 -6.079 -0.300 1.00 0.00 H new HETATM 33 N MLE A 3 1.316 -3.664 -1.008 1.00 0.00 N HETATM 34 CN MLE A 3 -0.009 -3.209 -0.475 1.00 0.00 C HETATM 35 CA MLE A 3 2.286 -2.653 -1.562 1.00 0.00 C HETATM 36 CB MLE A 3 1.488 -1.409 -2.141 1.00 0.00 C HETATM 37 CG MLE A 3 0.857 -1.884 -3.490 1.00 0.00 C HETATM 38 CD1 MLE A 3 -0.374 -1.016 -3.839 1.00 0.00 C HETATM 39 CD2 MLE A 3 1.956 -1.830 -4.627 1.00 0.00 C HETATM 40 C MLE A 3 3.258 -2.213 -0.463 1.00 0.00 C HETATM 41 O MLE A 3 3.180 -2.723 0.636 1.00 0.00 O HETATM 0 HD23 MLE A 3 2.319 -0.808 -4.734 1.00 0.00 H new HETATM 0 HD22 MLE A 3 2.786 -2.484 -4.362 1.00 0.00 H new HETATM 0 HD21 MLE A 3 1.520 -2.161 -5.570 1.00 0.00 H new HETATM 0 HD13 MLE A 3 -1.118 -1.104 -3.047 1.00 0.00 H new HETATM 0 HD12 MLE A 3 -0.069 0.026 -3.936 1.00 0.00 H new HETATM 0 HD11 MLE A 3 -0.804 -1.357 -4.781 1.00 0.00 H new HETATM 0 HN3 MLE A 3 0.150 -2.514 0.349 1.00 0.00 H new HETATM 0 HN2 MLE A 3 -0.568 -2.711 -1.267 1.00 0.00 H new HETATM 0 HN1 MLE A 3 -0.573 -4.071 -0.119 1.00 0.00 H new HETATM 0 HG MLE A 3 0.511 -2.913 -3.397 1.00 0.00 H new HETATM 0 HB3 MLE A 3 0.716 -1.083 -1.444 1.00 0.00 H new HETATM 0 HB2 MLE A 3 2.153 -0.560 -2.300 1.00 0.00 H new HETATM 0 HA MLE A 3 2.861 -3.102 -2.371 1.00 0.00 H new HETATM 55 N MVA A 4 4.164 -1.290 -0.717 1.00 0.00 N HETATM 56 CN MVA A 4 4.900 -1.293 -2.039 1.00 0.00 C HETATM 57 CA MVA A 4 4.559 -0.358 0.418 1.00 0.00 C HETATM 58 CB MVA A 4 6.092 -0.489 0.723 1.00 0.00 C HETATM 59 CG1 MVA A 4 6.412 0.118 2.102 1.00 0.00 C HETATM 60 CG2 MVA A 4 6.475 -1.979 0.763 1.00 0.00 C HETATM 61 C MVA A 4 4.248 1.093 0.022 1.00 0.00 C HETATM 62 O MVA A 4 5.105 1.749 -0.535 1.00 0.00 O HETATM 0 HG23 MVA A 4 5.903 -2.481 1.543 1.00 0.00 H new HETATM 0 HG22 MVA A 4 6.254 -2.438 -0.201 1.00 0.00 H new HETATM 0 HG21 MVA A 4 7.540 -2.075 0.975 1.00 0.00 H new HETATM 0 HG13 MVA A 4 6.135 1.172 2.109 1.00 0.00 H new HETATM 0 HG12 MVA A 4 5.848 -0.410 2.871 1.00 0.00 H new HETATM 0 HG11 MVA A 4 7.479 0.022 2.303 1.00 0.00 H new HETATM 0 HN3 MVA A 4 4.830 -0.306 -2.497 1.00 0.00 H new HETATM 0 HN2 MVA A 4 5.948 -1.542 -1.871 1.00 0.00 H new HETATM 0 HN1 MVA A 4 4.453 -2.033 -2.703 1.00 0.00 H new HETATM 0 HB MVA A 4 6.649 0.035 -0.054 1.00 0.00 H new HETATM 0 HA MVA A 4 3.993 -0.631 1.308 1.00 0.00 H new HETATM 74 N BMT A 5 3.057 1.596 0.297 1.00 0.00 N HETATM 75 CN BMT A 5 1.920 0.823 0.908 1.00 0.00 C HETATM 76 CA BMT A 5 2.882 3.103 0.336 1.00 0.00 C HETATM 77 C BMT A 5 2.510 3.605 1.739 1.00 0.00 C HETATM 78 O BMT A 5 1.641 4.439 1.894 1.00 0.00 O HETATM 79 CB BMT A 5 1.760 3.557 -0.675 1.00 0.00 C HETATM 80 OG1 BMT A 5 0.527 3.520 0.031 1.00 0.00 O HETATM 81 CG2 BMT A 5 1.498 2.574 -1.865 1.00 0.00 C HETATM 82 CD1 BMT A 5 2.705 2.558 -2.788 1.00 0.00 C HETATM 83 CD2 BMT A 5 0.248 3.014 -2.686 1.00 0.00 C HETATM 84 CE BMT A 5 0.261 4.523 -2.925 1.00 0.00 C HETATM 85 CZ BMT A 5 -0.667 5.356 -2.323 1.00 0.00 C HETATM 86 CH BMT A 5 -0.670 6.870 -2.530 1.00 0.00 C HETATM 0 HD23 BMT A 5 0.232 2.490 -3.642 1.00 0.00 H new HETATM 0 HD22 BMT A 5 -0.660 2.733 -2.153 1.00 0.00 H new HETATM 0 HD13 BMT A 5 2.878 3.561 -3.178 1.00 0.00 H new HETATM 0 HD12 BMT A 5 3.583 2.228 -2.233 1.00 0.00 H new HETATM 0 HD11 BMT A 5 2.521 1.873 -3.616 1.00 0.00 H new HETATM 0 HZ BMT A 5 -1.425 4.914 -1.676 1.00 0.00 H new HETATM 0 HN3 BMT A 5 1.811 1.103 1.956 1.00 0.00 H new HETATM 0 HN2 BMT A 5 0.997 1.050 0.374 1.00 0.00 H new HETATM 0 HN1 BMT A 5 2.127 -0.245 0.838 1.00 0.00 H new HETATM 0 HH3 BMT A 5 0.278 7.286 -2.189 1.00 0.00 H new HETATM 0 HH2 BMT A 5 -0.804 7.092 -3.589 1.00 0.00 H new HETATM 0 HH1 BMT A 5 -1.487 7.314 -1.960 1.00 0.00 H new HETATM 0 HG2 BMT A 5 1.322 1.581 -1.452 1.00 0.00 H new HETATM 0 HG1 BMT A 5 0.582 4.103 0.817 1.00 0.00 H new HETATM 0 HE BMT A 5 1.016 4.953 -3.583 1.00 0.00 H new HETATM 0 HB BMT A 5 2.091 4.521 -1.062 1.00 0.00 H new HETATM 0 HA BMT A 5 3.842 3.536 0.054 1.00 0.00 H new HETATM 104 N ABA A 6 3.179 3.095 2.737 1.00 0.00 N HETATM 105 CA ABA A 6 3.695 4.001 3.808 1.00 0.00 C HETATM 106 C ABA A 6 2.620 4.999 4.262 1.00 0.00 C HETATM 107 O ABA A 6 2.809 6.194 4.157 1.00 0.00 O HETATM 108 CB ABA A 6 4.901 4.784 3.278 1.00 0.00 C HETATM 109 CG ABA A 6 5.976 3.805 2.805 1.00 0.00 C HETATM 0 HN2 ABA A 6 3.786 2.379 2.339 1.00 0.00 H new HETATM 0 HG3 ABA A 6 5.572 3.178 2.010 1.00 0.00 H new HETATM 0 HG2 ABA A 6 6.289 3.177 3.639 1.00 0.00 H new HETATM 0 HG1 ABA A 6 6.834 4.361 2.428 1.00 0.00 H new HETATM 0 HB3 ABA A 6 5.301 5.430 4.060 1.00 0.00 H new HETATM 0 HB2 ABA A 6 4.595 5.431 2.455 1.00 0.00 H new HETATM 0 HA ABA A 6 3.982 3.385 4.660 1.00 0.00 H new HETATM 117 N SAR A 7 1.515 4.502 4.759 1.00 0.00 N HETATM 118 CA SAR A 7 0.200 5.186 4.521 1.00 0.00 C HETATM 119 C SAR A 7 -0.531 4.513 3.358 1.00 0.00 C HETATM 120 O SAR A 7 -0.199 3.407 2.980 1.00 0.00 O HETATM 121 CN SAR A 7 1.561 3.264 5.593 1.00 0.00 C HETATM 0 HN3 SAR A 7 1.190 3.485 6.594 1.00 0.00 H new HETATM 0 HN2 SAR A 7 0.938 2.495 5.137 1.00 0.00 H new HETATM 0 HN1 SAR A 7 2.589 2.907 5.658 1.00 0.00 H new HETATM 0 HA3 SAR A 7 -0.412 5.141 5.422 1.00 0.00 H new HETATM 0 HA2 SAR A 7 0.363 6.241 4.299 1.00 0.00 H new HETATM 127 N MLE A 8 -1.513 5.182 2.801 1.00 0.00 N HETATM 128 CN MLE A 8 -1.355 5.665 1.377 1.00 0.00 C HETATM 129 CA MLE A 8 -2.911 4.748 3.150 1.00 0.00 C HETATM 130 CB MLE A 8 -3.953 5.838 2.776 1.00 0.00 C HETATM 131 CG MLE A 8 -3.810 7.177 3.621 1.00 0.00 C HETATM 132 CD1 MLE A 8 -4.832 7.189 4.766 1.00 0.00 C HETATM 133 CD2 MLE A 8 -2.418 7.370 4.239 1.00 0.00 C HETATM 134 C MLE A 8 -3.247 3.475 2.372 1.00 0.00 C HETATM 135 O MLE A 8 -3.737 3.529 1.261 1.00 0.00 O HETATM 0 HD23 MLE A 8 -2.199 6.539 4.909 1.00 0.00 H new HETATM 0 HD22 MLE A 8 -1.670 7.405 3.447 1.00 0.00 H new HETATM 0 HD21 MLE A 8 -2.395 8.304 4.800 1.00 0.00 H new HETATM 0 HD13 MLE A 8 -5.840 7.131 4.355 1.00 0.00 H new HETATM 0 HD12 MLE A 8 -4.657 6.334 5.419 1.00 0.00 H new HETATM 0 HD11 MLE A 8 -4.726 8.110 5.339 1.00 0.00 H new HETATM 0 HN3 MLE A 8 -1.623 4.863 0.689 1.00 0.00 H new HETATM 0 HN2 MLE A 8 -2.008 6.521 1.209 1.00 0.00 H new HETATM 0 HN1 MLE A 8 -0.320 5.959 1.205 1.00 0.00 H new HETATM 0 HG MLE A 8 -3.983 7.989 2.914 1.00 0.00 H new HETATM 0 HB3 MLE A 8 -3.853 6.075 1.717 1.00 0.00 H new HETATM 0 HB2 MLE A 8 -4.955 5.434 2.919 1.00 0.00 H new HETATM 0 HA MLE A 8 -2.953 4.575 4.225 1.00 0.00 H new ATOM 149 N VAL A 9 -2.973 2.350 2.978 1.00 0.00 N ATOM 150 CA VAL A 9 -2.470 1.189 2.184 1.00 0.00 C ATOM 151 C VAL A 9 -3.659 0.603 1.380 1.00 0.00 C ATOM 152 O VAL A 9 -4.731 0.495 1.940 1.00 0.00 O ATOM 153 CB VAL A 9 -1.893 0.150 3.172 1.00 0.00 C ATOM 154 CG1 VAL A 9 -1.412 -1.119 2.433 1.00 0.00 C ATOM 155 CG2 VAL A 9 -0.687 0.794 3.862 1.00 0.00 C ATOM 0 H VAL A 9 -3.074 2.185 3.979 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.687 1.482 1.485 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.667 -0.140 3.883 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -1.012 -1.831 3.155 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.251 -1.572 1.904 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.634 -0.851 1.718 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -0.252 0.088 4.569 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.059 1.064 3.114 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -1.008 1.689 4.394 1.00 0.00 H new HETATM 165 N MLE A 10 -3.495 0.233 0.122 1.00 0.00 N HETATM 166 CN MLE A 10 -2.201 0.315 -0.647 1.00 0.00 C HETATM 167 CA MLE A 10 -4.603 -0.511 -0.596 1.00 0.00 C HETATM 168 CB MLE A 10 -5.001 0.235 -1.891 1.00 0.00 C HETATM 169 CG MLE A 10 -5.092 1.742 -1.625 1.00 0.00 C HETATM 170 CD1 MLE A 10 -5.388 2.447 -2.950 1.00 0.00 C HETATM 171 CD2 MLE A 10 -6.250 2.000 -0.661 1.00 0.00 C HETATM 172 C MLE A 10 -4.106 -1.910 -0.964 1.00 0.00 C HETATM 173 O MLE A 10 -2.976 -2.266 -0.693 1.00 0.00 O HETATM 0 HD23 MLE A 10 -7.180 1.646 -1.106 1.00 0.00 H new HETATM 0 HD22 MLE A 10 -6.070 1.469 0.274 1.00 0.00 H new HETATM 0 HD21 MLE A 10 -6.327 3.069 -0.462 1.00 0.00 H new HETATM 0 HD13 MLE A 10 -4.586 2.241 -3.659 1.00 0.00 H new HETATM 0 HD12 MLE A 10 -6.332 2.081 -3.354 1.00 0.00 H new HETATM 0 HD11 MLE A 10 -5.457 3.522 -2.783 1.00 0.00 H new HETATM 0 HN3 MLE A 10 -1.831 -0.691 -0.846 1.00 0.00 H new HETATM 0 HN2 MLE A 10 -2.371 0.832 -1.591 1.00 0.00 H new HETATM 0 HN1 MLE A 10 -1.464 0.863 -0.061 1.00 0.00 H new HETATM 0 HG MLE A 10 -4.160 2.111 -1.197 1.00 0.00 H new HETATM 0 HB3 MLE A 10 -4.267 0.040 -2.673 1.00 0.00 H new HETATM 0 HB2 MLE A 10 -5.959 -0.136 -2.254 1.00 0.00 H new HETATM 0 HA MLE A 10 -5.471 -0.575 0.060 1.00 0.00 H new ATOM 187 N ALA A 11 -4.969 -2.672 -1.577 1.00 0.00 N ATOM 188 CA ALA A 11 -4.605 -4.074 -1.928 1.00 0.00 C ATOM 189 C ALA A 11 -3.427 -4.123 -2.906 1.00 0.00 C ATOM 190 O ALA A 11 -2.959 -3.110 -3.388 1.00 0.00 O ATOM 191 CB ALA A 11 -5.824 -4.754 -2.556 1.00 0.00 C ATOM 0 H ALA A 11 -5.909 -2.385 -1.850 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.301 -4.593 -1.019 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.572 -5.782 -2.818 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.649 -4.753 -1.843 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.120 -4.212 -3.454 1.00 0.00 H new TER 197 ALA A 11