USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, 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 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 50:sc= 0.467! USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 -3.336 -5.478 -3.507 1.00 0.00 N HETATM 2 CA DAL A 1 -1.905 -5.845 -3.734 1.00 0.00 C HETATM 3 CB DAL A 1 -1.873 -7.230 -4.446 1.00 0.00 C HETATM 4 C DAL A 1 -1.207 -5.886 -2.362 1.00 0.00 C HETATM 5 O DAL A 1 -1.894 -5.942 -1.362 1.00 0.00 O HETATM 0 HB3 DAL A 1 -2.358 -7.975 -3.815 1.00 0.00 H new HETATM 0 HB2 DAL A 1 -2.400 -7.162 -5.398 1.00 0.00 H new HETATM 0 HB1 DAL A 1 -0.839 -7.523 -4.625 1.00 0.00 H new HETATM 0 HA DAL A 1 -1.385 -5.124 -4.364 1.00 0.00 H new HETATM 0 H DAL A 1 -4.078 -6.108 -3.811 1.00 0.00 H new HETATM 11 N MLE A 2 0.110 -5.862 -2.311 1.00 0.00 N HETATM 12 CN MLE A 2 0.978 -5.907 -3.541 1.00 0.00 C HETATM 13 CA MLE A 2 0.802 -5.966 -0.964 1.00 0.00 C HETATM 14 CB MLE A 2 1.592 -7.299 -0.862 1.00 0.00 C HETATM 15 CG MLE A 2 0.746 -8.472 -1.388 1.00 0.00 C HETATM 16 CD1 MLE A 2 1.646 -9.708 -1.469 1.00 0.00 C HETATM 17 CD2 MLE A 2 -0.388 -8.763 -0.400 1.00 0.00 C HETATM 18 C MLE A 2 1.773 -4.810 -0.736 1.00 0.00 C HETATM 19 O MLE A 2 2.869 -5.017 -0.251 1.00 0.00 O HETATM 0 HD23 MLE A 2 0.033 -9.024 0.571 1.00 0.00 H new HETATM 0 HD22 MLE A 2 -1.016 -7.878 -0.297 1.00 0.00 H new HETATM 0 HD21 MLE A 2 -0.989 -9.594 -0.770 1.00 0.00 H new HETATM 0 HD13 MLE A 2 2.476 -9.510 -2.147 1.00 0.00 H new HETATM 0 HD12 MLE A 2 2.035 -9.940 -0.478 1.00 0.00 H new HETATM 0 HD11 MLE A 2 1.069 -10.555 -1.840 1.00 0.00 H new HETATM 0 HN3 MLE A 2 1.687 -5.080 -3.516 1.00 0.00 H new HETATM 0 HN2 MLE A 2 1.522 -6.851 -3.568 1.00 0.00 H new HETATM 0 HN1 MLE A 2 0.353 -5.823 -4.430 1.00 0.00 H new HETATM 0 HG MLE A 2 0.330 -8.226 -2.365 1.00 0.00 H new HETATM 0 HB3 MLE A 2 2.516 -7.225 -1.435 1.00 0.00 H new HETATM 0 HB2 MLE A 2 1.873 -7.483 0.175 1.00 0.00 H new HETATM 0 HA MLE A 2 0.022 -5.929 -0.203 1.00 0.00 H new HETATM 33 N MLE A 3 1.374 -3.612 -1.083 1.00 0.00 N HETATM 34 CN MLE A 3 0.039 -3.077 -0.654 1.00 0.00 C HETATM 35 CA MLE A 3 2.439 -2.633 -1.505 1.00 0.00 C HETATM 36 CB MLE A 3 1.783 -1.370 -2.183 1.00 0.00 C HETATM 37 CG MLE A 3 1.247 -1.838 -3.564 1.00 0.00 C HETATM 38 CD1 MLE A 3 0.155 -0.895 -4.050 1.00 0.00 C HETATM 39 CD2 MLE A 3 2.404 -1.938 -4.596 1.00 0.00 C HETATM 40 C MLE A 3 3.286 -2.191 -0.328 1.00 0.00 C HETATM 41 O MLE A 3 3.109 -2.668 0.775 1.00 0.00 O HETATM 0 HD23 MLE A 3 2.873 -0.961 -4.713 1.00 0.00 H new HETATM 0 HD22 MLE A 3 3.145 -2.656 -4.244 1.00 0.00 H new HETATM 0 HD21 MLE A 3 2.007 -2.267 -5.556 1.00 0.00 H new HETATM 0 HD13 MLE A 3 -0.665 -0.888 -3.332 1.00 0.00 H new HETATM 0 HD12 MLE A 3 0.561 0.112 -4.147 1.00 0.00 H new HETATM 0 HD11 MLE A 3 -0.213 -1.233 -5.019 1.00 0.00 H new HETATM 0 HN3 MLE A 3 0.170 -2.420 0.206 1.00 0.00 H new HETATM 0 HN2 MLE A 3 -0.409 -2.516 -1.474 1.00 0.00 H new HETATM 0 HN1 MLE A 3 -0.615 -3.906 -0.382 1.00 0.00 H new HETATM 0 HG MLE A 3 0.814 -2.832 -3.454 1.00 0.00 H new HETATM 0 HB3 MLE A 3 0.975 -0.975 -1.567 1.00 0.00 H new HETATM 0 HB2 MLE A 3 2.514 -0.570 -2.302 1.00 0.00 H new HETATM 0 HA MLE A 3 3.085 -3.140 -2.222 1.00 0.00 H new HETATM 55 N MVA A 4 4.200 -1.280 -0.567 1.00 0.00 N HETATM 56 CN MVA A 4 5.038 -1.086 -1.809 1.00 0.00 C HETATM 57 CA MVA A 4 4.633 -0.365 0.560 1.00 0.00 C HETATM 58 CB MVA A 4 6.150 -0.496 0.795 1.00 0.00 C HETATM 59 CG1 MVA A 4 6.534 0.356 2.017 1.00 0.00 C HETATM 60 CG2 MVA A 4 6.483 -1.971 1.092 1.00 0.00 C HETATM 61 C MVA A 4 4.316 1.096 0.217 1.00 0.00 C HETATM 62 O MVA A 4 5.177 1.782 -0.296 1.00 0.00 O HETATM 0 HG23 MVA A 4 5.943 -2.294 1.982 1.00 0.00 H new HETATM 0 HG22 MVA A 4 6.187 -2.589 0.244 1.00 0.00 H new HETATM 0 HG21 MVA A 4 7.555 -2.075 1.260 1.00 0.00 H new HETATM 0 HG13 MVA A 4 6.277 1.398 1.829 1.00 0.00 H new HETATM 0 HG12 MVA A 4 5.991 0.001 2.893 1.00 0.00 H new HETATM 0 HG11 MVA A 4 7.606 0.273 2.196 1.00 0.00 H new HETATM 0 HN3 MVA A 4 4.945 -0.056 -2.153 1.00 0.00 H new HETATM 0 HN2 MVA A 4 6.082 -1.300 -1.580 1.00 0.00 H new HETATM 0 HN1 MVA A 4 4.692 -1.762 -2.591 1.00 0.00 H new HETATM 0 HB MVA A 4 6.698 -0.160 -0.086 1.00 0.00 H new HETATM 0 HA MVA A 4 4.090 -0.656 1.459 1.00 0.00 H new HETATM 74 N BMT A 5 3.119 1.578 0.492 1.00 0.00 N HETATM 75 CN BMT A 5 2.007 0.769 1.095 1.00 0.00 C HETATM 76 CA BMT A 5 2.950 3.070 0.673 1.00 0.00 C HETATM 77 C BMT A 5 2.569 3.396 2.131 1.00 0.00 C HETATM 78 O BMT A 5 1.423 3.559 2.496 1.00 0.00 O HETATM 79 CB BMT A 5 1.844 3.589 -0.331 1.00 0.00 C HETATM 80 OG1 BMT A 5 0.584 3.481 0.316 1.00 0.00 O HETATM 81 CG2 BMT A 5 1.642 2.687 -1.582 1.00 0.00 C HETATM 82 CD1 BMT A 5 2.848 2.790 -2.515 1.00 0.00 C HETATM 83 CD2 BMT A 5 0.362 3.117 -2.343 1.00 0.00 C HETATM 84 CE BMT A 5 0.302 4.638 -2.518 1.00 0.00 C HETATM 85 CZ BMT A 5 -0.743 5.384 -2.009 1.00 0.00 C HETATM 86 CH BMT A 5 -0.809 6.903 -2.175 1.00 0.00 C HETATM 0 HD23 BMT A 5 0.339 2.635 -3.320 1.00 0.00 H new HETATM 0 HD22 BMT A 5 -0.519 2.777 -1.799 1.00 0.00 H new HETATM 0 HD13 BMT A 5 2.970 3.823 -2.839 1.00 0.00 H new HETATM 0 HD12 BMT A 5 3.745 2.467 -1.987 1.00 0.00 H new HETATM 0 HD11 BMT A 5 2.690 2.153 -3.385 1.00 0.00 H new HETATM 0 HZ BMT A 5 -1.544 4.875 -1.473 1.00 0.00 H new HETATM 0 HN3 BMT A 5 1.956 0.963 2.166 1.00 0.00 H new HETATM 0 HN2 BMT A 5 1.061 1.048 0.630 1.00 0.00 H new HETATM 0 HN1 BMT A 5 2.196 -0.291 0.926 1.00 0.00 H new HETATM 0 HH3 BMT A 5 0.065 7.358 -1.709 1.00 0.00 H new HETATM 0 HH2 BMT A 5 -0.826 7.153 -3.236 1.00 0.00 H new HETATM 0 HH1 BMT A 5 -1.713 7.282 -1.699 1.00 0.00 H new HETATM 0 HG2 BMT A 5 1.538 1.654 -1.250 1.00 0.00 H new HETATM 0 HG1 BMT A 5 0.636 3.893 1.204 1.00 0.00 H new HETATM 0 HE BMT A 5 1.103 5.143 -3.057 1.00 0.00 H new HETATM 0 HB BMT A 5 2.167 4.589 -0.622 1.00 0.00 H new HETATM 0 HA BMT A 5 3.892 3.574 0.457 1.00 0.00 H new HETATM 104 N ABA A 6 3.580 3.482 2.958 1.00 0.00 N HETATM 105 CA ABA A 6 3.966 4.798 3.553 1.00 0.00 C HETATM 106 C ABA A 6 2.758 5.699 3.841 1.00 0.00 C HETATM 107 O ABA A 6 2.808 6.891 3.615 1.00 0.00 O HETATM 108 CB ABA A 6 4.910 5.517 2.591 1.00 0.00 C HETATM 109 CG ABA A 6 6.226 4.740 2.533 1.00 0.00 C HETATM 0 HN2 ABA A 6 4.299 2.798 2.723 1.00 0.00 H new HETATM 0 HG3 ABA A 6 6.035 3.727 2.179 1.00 0.00 H new HETATM 0 HG2 ABA A 6 6.669 4.699 3.528 1.00 0.00 H new HETATM 0 HG1 ABA A 6 6.913 5.239 1.850 1.00 0.00 H new HETATM 0 HB3 ABA A 6 5.088 6.539 2.927 1.00 0.00 H new HETATM 0 HB2 ABA A 6 4.463 5.581 1.599 1.00 0.00 H new HETATM 0 HA ABA A 6 4.452 4.596 4.508 1.00 0.00 H new HETATM 117 N SAR A 7 1.694 5.113 4.335 1.00 0.00 N HETATM 118 CA SAR A 7 0.326 5.694 4.110 1.00 0.00 C HETATM 119 C SAR A 7 -0.659 4.583 3.738 1.00 0.00 C HETATM 120 O SAR A 7 -0.481 3.443 4.112 1.00 0.00 O HETATM 121 CN SAR A 7 1.827 3.974 5.296 1.00 0.00 C HETATM 0 HN3 SAR A 7 1.489 4.289 6.283 1.00 0.00 H new HETATM 0 HN2 SAR A 7 1.218 3.137 4.955 1.00 0.00 H new HETATM 0 HN1 SAR A 7 2.871 3.665 5.351 1.00 0.00 H new HETATM 0 HA3 SAR A 7 -0.013 6.206 5.010 1.00 0.00 H new HETATM 0 HA2 SAR A 7 0.364 6.439 3.315 1.00 0.00 H new HETATM 127 N MLE A 8 -1.687 4.940 3.003 1.00 0.00 N HETATM 128 CN MLE A 8 -1.516 5.451 1.598 1.00 0.00 C HETATM 129 CA MLE A 8 -3.034 4.334 3.291 1.00 0.00 C HETATM 130 CB MLE A 8 -4.159 5.333 2.938 1.00 0.00 C HETATM 131 CG MLE A 8 -4.144 6.651 3.827 1.00 0.00 C HETATM 132 CD1 MLE A 8 -5.187 6.544 4.948 1.00 0.00 C HETATM 133 CD2 MLE A 8 -2.776 6.950 4.467 1.00 0.00 C HETATM 134 C MLE A 8 -3.230 3.061 2.458 1.00 0.00 C HETATM 135 O MLE A 8 -3.646 3.115 1.318 1.00 0.00 O HETATM 0 HD23 MLE A 8 -2.487 6.120 5.112 1.00 0.00 H new HETATM 0 HD22 MLE A 8 -2.028 7.078 3.684 1.00 0.00 H new HETATM 0 HD21 MLE A 8 -2.843 7.863 5.058 1.00 0.00 H new HETATM 0 HD13 MLE A 8 -6.178 6.418 4.512 1.00 0.00 H new HETATM 0 HD12 MLE A 8 -4.957 5.685 5.579 1.00 0.00 H new HETATM 0 HD11 MLE A 8 -5.168 7.452 5.551 1.00 0.00 H new HETATM 0 HN3 MLE A 8 -1.649 4.630 0.893 1.00 0.00 H new HETATM 0 HN2 MLE A 8 -2.258 6.224 1.399 1.00 0.00 H new HETATM 0 HN1 MLE A 8 -0.516 5.870 1.482 1.00 0.00 H new HETATM 0 HG MLE A 8 -4.376 7.469 3.145 1.00 0.00 H new HETATM 0 HB3 MLE A 8 -4.069 5.612 1.888 1.00 0.00 H new HETATM 0 HB2 MLE A 8 -5.123 4.837 3.054 1.00 0.00 H new HETATM 0 HA MLE A 8 -3.077 4.092 4.353 1.00 0.00 H new ATOM 149 N VAL A 9 -2.922 1.940 3.056 1.00 0.00 N ATOM 150 CA VAL A 9 -2.309 0.818 2.279 1.00 0.00 C ATOM 151 C VAL A 9 -3.426 0.091 1.488 1.00 0.00 C ATOM 152 O VAL A 9 -4.439 -0.226 2.081 1.00 0.00 O ATOM 153 CB VAL A 9 -1.626 -0.144 3.282 1.00 0.00 C ATOM 154 CG1 VAL A 9 -0.977 -1.326 2.543 1.00 0.00 C ATOM 155 CG2 VAL A 9 -0.534 0.633 4.035 1.00 0.00 C ATOM 0 H VAL A 9 -3.068 1.751 4.048 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.566 1.185 1.571 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.374 -0.532 3.973 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.502 -1.990 3.265 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.741 -1.875 1.993 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.227 -0.952 1.847 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -0.041 -0.029 4.747 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.200 1.011 3.323 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.985 1.469 4.570 1.00 0.00 H new HETATM 165 N MLE A 10 -3.266 -0.169 0.204 1.00 0.00 N HETATM 166 CN MLE A 10 -1.982 -0.050 -0.577 1.00 0.00 C HETATM 167 CA MLE A 10 -4.430 -0.726 -0.596 1.00 0.00 C HETATM 168 CB MLE A 10 -4.731 0.218 -1.769 1.00 0.00 C HETATM 169 CG MLE A 10 -4.835 1.661 -1.251 1.00 0.00 C HETATM 170 CD1 MLE A 10 -5.112 2.575 -2.447 1.00 0.00 C HETATM 171 CD2 MLE A 10 -5.999 1.766 -0.253 1.00 0.00 C HETATM 172 C MLE A 10 -4.104 -2.124 -1.136 1.00 0.00 C HETATM 173 O MLE A 10 -3.037 -2.658 -0.905 1.00 0.00 O HETATM 0 HD23 MLE A 10 -6.930 1.491 -0.749 1.00 0.00 H new HETATM 0 HD22 MLE A 10 -5.822 1.092 0.585 1.00 0.00 H new HETATM 0 HD21 MLE A 10 -6.072 2.790 0.114 1.00 0.00 H new HETATM 0 HD13 MLE A 10 -4.297 2.491 -3.165 1.00 0.00 H new HETATM 0 HD12 MLE A 10 -6.047 2.278 -2.923 1.00 0.00 H new HETATM 0 HD11 MLE A 10 -5.190 3.607 -2.106 1.00 0.00 H new HETATM 0 HN3 MLE A 10 -1.682 -1.035 -0.936 1.00 0.00 H new HETATM 0 HN2 MLE A 10 -2.134 0.615 -1.427 1.00 0.00 H new HETATM 0 HN1 MLE A 10 -1.201 0.355 0.066 1.00 0.00 H new HETATM 0 HG MLE A 10 -3.910 1.952 -0.753 1.00 0.00 H new HETATM 0 HB3 MLE A 10 -3.944 0.145 -2.519 1.00 0.00 H new HETATM 0 HB2 MLE A 10 -5.662 -0.073 -2.255 1.00 0.00 H new HETATM 0 HA MLE A 10 -5.299 -0.804 0.058 1.00 0.00 H new ATOM 187 N ALA A 11 -5.045 -2.683 -1.847 1.00 0.00 N ATOM 188 CA ALA A 11 -4.887 -4.087 -2.331 1.00 0.00 C ATOM 189 C ALA A 11 -3.665 -4.244 -3.236 1.00 0.00 C ATOM 190 O ALA A 11 -3.061 -3.278 -3.661 1.00 0.00 O ATOM 191 CB ALA A 11 -6.145 -4.491 -3.099 1.00 0.00 C ATOM 0 H ALA A 11 -5.918 -2.229 -2.115 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.741 -4.732 -1.464 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.040 -5.515 -3.457 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.011 -4.424 -2.440 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.283 -3.822 -3.949 1.00 0.00 H new TER 197 ALA A 11