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 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 HN2 : A 6 ABA N : A 5 BMT 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 124:sc= -1.39 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 -3.440 -5.343 -3.080 1.00 0.00 N HETATM 2 CA DAL A 1 -2.089 -5.837 -3.483 1.00 0.00 C HETATM 3 CB DAL A 1 -2.239 -7.341 -3.852 1.00 0.00 C HETATM 4 C DAL A 1 -1.104 -5.613 -2.313 1.00 0.00 C HETATM 5 O DAL A 1 -1.508 -5.094 -1.291 1.00 0.00 O HETATM 0 HB3 DAL A 1 -2.606 -7.893 -2.987 1.00 0.00 H new HETATM 0 HB2 DAL A 1 -2.946 -7.445 -4.675 1.00 0.00 H new HETATM 0 HB1 DAL A 1 -1.270 -7.740 -4.153 1.00 0.00 H new HETATM 0 HA DAL A 1 -1.692 -5.301 -4.345 1.00 0.00 H new HETATM 0 H DAL A 1 -4.238 -5.978 -3.088 1.00 0.00 H new HETATM 11 N MLE A 2 0.152 -5.991 -2.440 1.00 0.00 N HETATM 12 CN MLE A 2 0.785 -6.096 -3.798 1.00 0.00 C HETATM 13 CA MLE A 2 0.991 -6.228 -1.196 1.00 0.00 C HETATM 14 CB MLE A 2 1.722 -7.594 -1.275 1.00 0.00 C HETATM 15 CG MLE A 2 0.747 -8.737 -1.615 1.00 0.00 C HETATM 16 CD1 MLE A 2 1.511 -10.054 -1.468 1.00 0.00 C HETATM 17 CD2 MLE A 2 -0.423 -8.738 -0.616 1.00 0.00 C HETATM 18 C MLE A 2 2.066 -5.152 -0.948 1.00 0.00 C HETATM 19 O MLE A 2 3.225 -5.486 -0.800 1.00 0.00 O HETATM 0 HD23 MLE A 2 -0.039 -8.881 0.394 1.00 0.00 H new HETATM 0 HD22 MLE A 2 -0.950 -7.786 -0.672 1.00 0.00 H new HETATM 0 HD21 MLE A 2 -1.110 -9.548 -0.861 1.00 0.00 H new HETATM 0 HD13 MLE A 2 2.359 -10.061 -2.153 1.00 0.00 H new HETATM 0 HD12 MLE A 2 1.871 -10.153 -0.444 1.00 0.00 H new HETATM 0 HD11 MLE A 2 0.848 -10.887 -1.702 1.00 0.00 H new HETATM 0 HN3 MLE A 2 1.593 -5.369 -3.880 1.00 0.00 H new HETATM 0 HN2 MLE A 2 1.186 -7.100 -3.936 1.00 0.00 H new HETATM 0 HN1 MLE A 2 0.037 -5.896 -4.565 1.00 0.00 H new HETATM 0 HG MLE A 2 0.358 -8.612 -2.626 1.00 0.00 H new HETATM 0 HB3 MLE A 2 2.505 -7.545 -2.031 1.00 0.00 H new HETATM 0 HB2 MLE A 2 2.211 -7.802 -0.323 1.00 0.00 H new HETATM 0 HA MLE A 2 0.276 -6.197 -0.374 1.00 0.00 H new HETATM 33 N MLE A 3 1.705 -3.888 -0.902 1.00 0.00 N HETATM 34 CN MLE A 3 0.424 -3.407 -0.297 1.00 0.00 C HETATM 35 CA MLE A 3 2.658 -2.821 -1.413 1.00 0.00 C HETATM 36 CB MLE A 3 1.846 -1.657 -2.088 1.00 0.00 C HETATM 37 CG MLE A 3 1.251 -2.220 -3.419 1.00 0.00 C HETATM 38 CD1 MLE A 3 -0.023 -1.427 -3.805 1.00 0.00 C HETATM 39 CD2 MLE A 3 2.330 -2.187 -4.544 1.00 0.00 C HETATM 40 C MLE A 3 3.558 -2.230 -0.337 1.00 0.00 C HETATM 41 O MLE A 3 3.518 -2.649 0.802 1.00 0.00 O HETATM 0 HD23 MLE A 3 2.657 -1.160 -4.705 1.00 0.00 H new HETATM 0 HD22 MLE A 3 3.183 -2.797 -4.248 1.00 0.00 H new HETATM 0 HD21 MLE A 3 1.905 -2.581 -5.467 1.00 0.00 H new HETATM 0 HD13 MLE A 3 -0.765 -1.522 -3.012 1.00 0.00 H new HETATM 0 HD12 MLE A 3 0.230 -0.376 -3.941 1.00 0.00 H new HETATM 0 HD11 MLE A 3 -0.432 -1.825 -4.734 1.00 0.00 H new HETATM 0 HN3 MLE A 3 0.643 -2.770 0.560 1.00 0.00 H new HETATM 0 HN2 MLE A 3 -0.137 -2.838 -1.038 1.00 0.00 H new HETATM 0 HN1 MLE A 3 -0.168 -4.262 0.029 1.00 0.00 H new HETATM 0 HG MLE A 3 0.959 -3.261 -3.280 1.00 0.00 H new HETATM 0 HB3 MLE A 3 1.051 -1.309 -1.428 1.00 0.00 H new HETATM 0 HB2 MLE A 3 2.492 -0.802 -2.287 1.00 0.00 H new HETATM 0 HA MLE A 3 3.306 -3.321 -2.133 1.00 0.00 H new HETATM 55 N MVA A 4 4.364 -1.259 -0.710 1.00 0.00 N HETATM 56 CN MVA A 4 5.109 -1.110 -2.022 1.00 0.00 C HETATM 57 CA MVA A 4 4.840 -0.259 0.333 1.00 0.00 C HETATM 58 CB MVA A 4 6.399 -0.280 0.412 1.00 0.00 C HETATM 59 CG1 MVA A 4 6.881 0.678 1.513 1.00 0.00 C HETATM 60 CG2 MVA A 4 6.878 -1.714 0.745 1.00 0.00 C HETATM 61 C MVA A 4 4.370 1.160 -0.036 1.00 0.00 C HETATM 62 O MVA A 4 5.055 1.822 -0.790 1.00 0.00 O HETATM 0 HG23 MVA A 4 6.461 -2.024 1.703 1.00 0.00 H new HETATM 0 HG22 MVA A 4 6.544 -2.399 -0.034 1.00 0.00 H new HETATM 0 HG21 MVA A 4 7.966 -1.730 0.800 1.00 0.00 H new HETATM 0 HG13 MVA A 4 6.547 1.690 1.286 1.00 0.00 H new HETATM 0 HG12 MVA A 4 6.469 0.366 2.473 1.00 0.00 H new HETATM 0 HG11 MVA A 4 7.970 0.658 1.562 1.00 0.00 H new HETATM 0 HN3 MVA A 4 4.953 -0.106 -2.417 1.00 0.00 H new HETATM 0 HN2 MVA A 4 6.174 -1.273 -1.856 1.00 0.00 H new HETATM 0 HN1 MVA A 4 4.737 -1.844 -2.737 1.00 0.00 H new HETATM 0 HB MVA A 4 6.808 0.035 -0.548 1.00 0.00 H new HETATM 0 HA MVA A 4 4.419 -0.536 1.300 1.00 0.00 H new HETATM 74 N BMT A 5 3.242 1.633 0.470 1.00 0.00 N HETATM 75 CN BMT A 5 2.210 0.723 1.079 1.00 0.00 C HETATM 76 CA BMT A 5 2.972 3.130 0.406 1.00 0.00 C HETATM 77 C BMT A 5 2.689 3.789 1.770 1.00 0.00 C HETATM 78 O BMT A 5 2.469 4.983 1.826 1.00 0.00 O HETATM 79 CB BMT A 5 1.743 3.452 -0.521 1.00 0.00 C HETATM 80 OG1 BMT A 5 0.587 3.313 0.292 1.00 0.00 O HETATM 81 CG2 BMT A 5 1.482 2.441 -1.673 1.00 0.00 C HETATM 82 CD1 BMT A 5 2.588 2.531 -2.744 1.00 0.00 C HETATM 83 CD2 BMT A 5 0.095 2.749 -2.299 1.00 0.00 C HETATM 84 CE BMT A 5 -0.039 4.231 -2.671 1.00 0.00 C HETATM 85 CZ BMT A 5 -0.972 5.048 -2.057 1.00 0.00 C HETATM 86 CH BMT A 5 -1.116 6.525 -2.416 1.00 0.00 C HETATM 0 HD23 BMT A 5 -0.048 2.135 -3.189 1.00 0.00 H new HETATM 0 HD22 BMT A 5 -0.691 2.477 -1.595 1.00 0.00 H new HETATM 0 HD13 BMT A 5 2.611 3.538 -3.160 1.00 0.00 H new HETATM 0 HD12 BMT A 5 3.553 2.304 -2.291 1.00 0.00 H new HETATM 0 HD11 BMT A 5 2.383 1.814 -3.539 1.00 0.00 H new HETATM 0 HZ BMT A 5 -1.624 4.624 -1.294 1.00 0.00 H new HETATM 0 HN3 BMT A 5 2.038 1.010 2.116 1.00 0.00 H new HETATM 0 HN2 BMT A 5 1.278 0.805 0.520 1.00 0.00 H new HETATM 0 HN1 BMT A 5 2.566 -0.307 1.042 1.00 0.00 H new HETATM 0 HH3 BMT A 5 -0.176 7.040 -2.220 1.00 0.00 H new HETATM 0 HH2 BMT A 5 -1.368 6.620 -3.472 1.00 0.00 H new HETATM 0 HH1 BMT A 5 -1.907 6.971 -1.813 1.00 0.00 H new HETATM 0 HG2 BMT A 5 1.491 1.427 -1.274 1.00 0.00 H new HETATM 0 HG1 BMT A 5 0.069 4.145 0.270 1.00 0.00 H new HETATM 0 HE BMT A 5 0.615 4.650 -3.436 1.00 0.00 H new HETATM 0 HB BMT A 5 1.949 4.431 -0.954 1.00 0.00 H new HETATM 0 HA BMT A 5 3.899 3.543 0.009 1.00 0.00 H new HETATM 104 N ABA A 6 2.694 3.041 2.837 1.00 0.00 N HETATM 105 CA ABA A 6 3.191 3.621 4.123 1.00 0.00 C HETATM 106 C ABA A 6 2.383 4.853 4.536 1.00 0.00 C HETATM 107 O ABA A 6 2.943 5.865 4.908 1.00 0.00 O HETATM 108 CB ABA A 6 4.653 4.019 3.960 1.00 0.00 C HETATM 109 CG ABA A 6 5.405 2.842 3.352 1.00 0.00 C HETATM 0 HG3 ABA A 6 4.974 2.597 2.381 1.00 0.00 H new HETATM 0 HG2 ABA A 6 5.325 1.979 4.012 1.00 0.00 H new HETATM 0 HG1 ABA A 6 6.455 3.107 3.227 1.00 0.00 H new HETATM 0 HB3 ABA A 6 5.083 4.287 4.925 1.00 0.00 H new HETATM 0 HB2 ABA A 6 4.738 4.896 3.319 1.00 0.00 H new HETATM 0 HA ABA A 6 3.081 2.864 4.900 1.00 0.00 H new HETATM 117 N SAR A 7 1.079 4.753 4.467 1.00 0.00 N HETATM 118 CA SAR A 7 0.334 5.471 3.380 1.00 0.00 C HETATM 119 C SAR A 7 -1.062 5.891 3.841 1.00 0.00 C HETATM 120 O SAR A 7 -1.236 6.417 4.922 1.00 0.00 O HETATM 121 CN SAR A 7 0.496 3.943 5.582 1.00 0.00 C HETATM 0 HN3 SAR A 7 -0.158 4.572 6.185 1.00 0.00 H new HETATM 0 HN2 SAR A 7 -0.079 3.114 5.168 1.00 0.00 H new HETATM 0 HN1 SAR A 7 1.299 3.551 6.206 1.00 0.00 H new HETATM 0 HA3 SAR A 7 0.897 6.352 3.072 1.00 0.00 H new HETATM 0 HA2 SAR A 7 0.251 4.825 2.506 1.00 0.00 H new HETATM 127 N MLE A 8 -2.033 5.642 2.994 1.00 0.00 N HETATM 128 CN MLE A 8 -2.039 6.259 1.621 1.00 0.00 C HETATM 129 CA MLE A 8 -2.876 4.413 3.203 1.00 0.00 C HETATM 130 CB MLE A 8 -4.315 4.650 2.665 1.00 0.00 C HETATM 131 CG MLE A 8 -5.142 5.718 3.511 1.00 0.00 C HETATM 132 CD1 MLE A 8 -6.092 5.001 4.478 1.00 0.00 C HETATM 133 CD2 MLE A 8 -4.266 6.686 4.332 1.00 0.00 C HETATM 134 C MLE A 8 -2.254 3.217 2.472 1.00 0.00 C HETATM 135 O MLE A 8 -1.406 3.371 1.617 1.00 0.00 O HETATM 0 HD23 MLE A 8 -3.660 6.118 5.038 1.00 0.00 H new HETATM 0 HD22 MLE A 8 -3.614 7.245 3.661 1.00 0.00 H new HETATM 0 HD21 MLE A 8 -4.905 7.380 4.878 1.00 0.00 H new HETATM 0 HD13 MLE A 8 -6.785 4.378 3.912 1.00 0.00 H new HETATM 0 HD12 MLE A 8 -5.514 4.375 5.158 1.00 0.00 H new HETATM 0 HD11 MLE A 8 -6.653 5.739 5.052 1.00 0.00 H new HETATM 0 HN3 MLE A 8 -1.676 5.532 0.894 1.00 0.00 H new HETATM 0 HN2 MLE A 8 -3.055 6.557 1.360 1.00 0.00 H new HETATM 0 HN1 MLE A 8 -1.390 7.135 1.613 1.00 0.00 H new HETATM 0 HG MLE A 8 -5.686 6.311 2.776 1.00 0.00 H new HETATM 0 HB3 MLE A 8 -4.257 4.985 1.629 1.00 0.00 H new HETATM 0 HB2 MLE A 8 -4.854 3.703 2.664 1.00 0.00 H new HETATM 0 HA MLE A 8 -2.920 4.203 4.272 1.00 0.00 H new ATOM 149 N VAL A 9 -2.686 2.031 2.824 1.00 0.00 N ATOM 150 CA VAL A 9 -2.083 0.772 2.260 1.00 0.00 C ATOM 151 C VAL A 9 -3.184 -0.056 1.556 1.00 0.00 C ATOM 152 O VAL A 9 -4.113 -0.497 2.203 1.00 0.00 O ATOM 153 CB VAL A 9 -1.470 -0.023 3.420 1.00 0.00 C ATOM 154 CG1 VAL A 9 -0.828 -1.318 2.903 1.00 0.00 C ATOM 155 CG2 VAL A 9 -0.368 0.842 4.016 1.00 0.00 C ATOM 0 H VAL A 9 -3.443 1.875 3.489 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.311 1.007 1.528 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.241 -0.275 4.148 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.398 -1.870 3.739 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.586 -1.931 2.416 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.043 -1.074 2.187 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.098 0.315 4.848 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.382 1.052 3.254 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.794 1.779 4.374 1.00 0.00 H new HETATM 165 N MLE A 10 -3.084 -0.263 0.262 1.00 0.00 N HETATM 166 CN MLE A 10 -1.785 -0.518 -0.443 1.00 0.00 C HETATM 167 CA MLE A 10 -4.318 -0.574 -0.550 1.00 0.00 C HETATM 168 CB MLE A 10 -4.308 0.277 -1.829 1.00 0.00 C HETATM 169 CG MLE A 10 -4.079 1.759 -1.466 1.00 0.00 C HETATM 170 CD1 MLE A 10 -3.863 2.543 -2.762 1.00 0.00 C HETATM 171 CD2 MLE A 10 -5.319 2.313 -0.752 1.00 0.00 C HETATM 172 C MLE A 10 -4.340 -2.060 -0.920 1.00 0.00 C HETATM 173 O MLE A 10 -3.576 -2.854 -0.409 1.00 0.00 O HETATM 0 HD23 MLE A 10 -6.184 2.231 -1.410 1.00 0.00 H new HETATM 0 HD22 MLE A 10 -5.500 1.742 0.158 1.00 0.00 H new HETATM 0 HD21 MLE A 10 -5.155 3.360 -0.497 1.00 0.00 H new HETATM 0 HD13 MLE A 10 -2.993 2.148 -3.286 1.00 0.00 H new HETATM 0 HD12 MLE A 10 -4.743 2.446 -3.397 1.00 0.00 H new HETATM 0 HD11 MLE A 10 -3.699 3.595 -2.528 1.00 0.00 H new HETATM 0 HN3 MLE A 10 -1.721 -1.571 -0.719 1.00 0.00 H new HETATM 0 HN2 MLE A 10 -1.732 0.097 -1.342 1.00 0.00 H new HETATM 0 HN1 MLE A 10 -0.956 -0.266 0.219 1.00 0.00 H new HETATM 0 HG MLE A 10 -3.213 1.851 -0.811 1.00 0.00 H new HETATM 0 HB3 MLE A 10 -3.522 -0.068 -2.501 1.00 0.00 H new HETATM 0 HB2 MLE A 10 -5.253 0.164 -2.360 1.00 0.00 H new HETATM 0 HA MLE A 10 -5.206 -0.343 0.038 1.00 0.00 H new ATOM 187 N ALA A 11 -5.231 -2.389 -1.812 1.00 0.00 N ATOM 188 CA ALA A 11 -5.091 -3.646 -2.617 1.00 0.00 C ATOM 189 C ALA A 11 -3.627 -4.074 -2.836 1.00 0.00 C ATOM 190 O ALA A 11 -2.722 -3.265 -2.781 1.00 0.00 O ATOM 191 CB ALA A 11 -5.762 -3.428 -3.971 1.00 0.00 C ATOM 0 H ALA A 11 -6.062 -1.837 -2.024 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.567 -4.449 -2.055 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.671 -4.333 -4.572 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.817 -3.197 -3.821 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.278 -2.599 -4.487 1.00 0.00 H new TER 197 ALA A 11