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 73:sc= 0.399 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 -3.050 -5.032 -3.631 1.00 0.00 N HETATM 2 CA DAL A 1 -1.645 -5.345 -4.037 1.00 0.00 C HETATM 3 CB DAL A 1 -1.683 -5.970 -5.451 1.00 0.00 C HETATM 4 C DAL A 1 -1.042 -6.309 -3.016 1.00 0.00 C HETATM 5 O DAL A 1 -1.720 -7.187 -2.518 1.00 0.00 O HETATM 0 HB3 DAL A 1 -2.280 -6.882 -5.430 1.00 0.00 H new HETATM 0 HB2 DAL A 1 -2.127 -5.262 -6.150 1.00 0.00 H new HETATM 0 HB1 DAL A 1 -0.669 -6.208 -5.771 1.00 0.00 H new HETATM 0 HA DAL A 1 -1.026 -4.448 -4.064 1.00 0.00 H new HETATM 0 H DAL A 1 -3.822 -5.241 -4.264 1.00 0.00 H new HETATM 11 N MLE A 2 0.226 -6.127 -2.723 1.00 0.00 N HETATM 12 CN MLE A 2 1.187 -5.976 -3.870 1.00 0.00 C HETATM 13 CA MLE A 2 0.696 -6.213 -1.290 1.00 0.00 C HETATM 14 CB MLE A 2 1.480 -7.525 -1.064 1.00 0.00 C HETATM 15 CG MLE A 2 0.653 -8.736 -1.554 1.00 0.00 C HETATM 16 CD1 MLE A 2 1.576 -9.952 -1.679 1.00 0.00 C HETATM 17 CD2 MLE A 2 -0.438 -9.056 -0.519 1.00 0.00 C HETATM 18 C MLE A 2 1.606 -5.046 -0.894 1.00 0.00 C HETATM 19 O MLE A 2 2.671 -5.267 -0.351 1.00 0.00 O HETATM 0 HD23 MLE A 2 0.027 -9.294 0.438 1.00 0.00 H new HETATM 0 HD22 MLE A 2 -1.091 -8.192 -0.400 1.00 0.00 H new HETATM 0 HD21 MLE A 2 -1.024 -9.909 -0.860 1.00 0.00 H new HETATM 0 HD13 MLE A 2 2.369 -9.735 -2.395 1.00 0.00 H new HETATM 0 HD12 MLE A 2 2.016 -10.176 -0.707 1.00 0.00 H new HETATM 0 HD11 MLE A 2 1.001 -10.811 -2.024 1.00 0.00 H new HETATM 0 HN3 MLE A 2 1.759 -5.056 -3.747 1.00 0.00 H new HETATM 0 HN2 MLE A 2 1.868 -6.827 -3.889 1.00 0.00 H new HETATM 0 HN1 MLE A 2 0.632 -5.935 -4.807 1.00 0.00 H new HETATM 0 HG MLE A 2 0.199 -8.504 -2.518 1.00 0.00 H new HETATM 0 HB3 MLE A 2 2.430 -7.485 -1.597 1.00 0.00 H new HETATM 0 HB2 MLE A 2 1.713 -7.640 -0.005 1.00 0.00 H new HETATM 0 HA MLE A 2 -0.201 -6.178 -0.672 1.00 0.00 H new HETATM 33 N MLE A 3 1.203 -3.830 -1.156 1.00 0.00 N HETATM 34 CN MLE A 3 -0.098 -3.304 -0.629 1.00 0.00 C HETATM 35 CA MLE A 3 2.267 -2.847 -1.577 1.00 0.00 C HETATM 36 CB MLE A 3 1.609 -1.516 -2.113 1.00 0.00 C HETATM 37 CG MLE A 3 1.025 -1.833 -3.525 1.00 0.00 C HETATM 38 CD1 MLE A 3 -0.096 -0.835 -3.860 1.00 0.00 C HETATM 39 CD2 MLE A 3 2.164 -1.799 -4.591 1.00 0.00 C HETATM 40 C MLE A 3 3.199 -2.518 -0.420 1.00 0.00 C HETATM 41 O MLE A 3 3.114 -3.119 0.632 1.00 0.00 O HETATM 0 HD23 MLE A 3 2.620 -0.809 -4.605 1.00 0.00 H new HETATM 0 HD22 MLE A 3 2.920 -2.543 -4.340 1.00 0.00 H new HETATM 0 HD21 MLE A 3 1.749 -2.021 -5.574 1.00 0.00 H new HETATM 0 HD13 MLE A 3 -0.888 -0.915 -3.116 1.00 0.00 H new HETATM 0 HD12 MLE A 3 0.306 0.178 -3.855 1.00 0.00 H new HETATM 0 HD11 MLE A 3 -0.501 -1.060 -4.847 1.00 0.00 H new HETATM 0 HN3 MLE A 3 0.087 -2.701 0.260 1.00 0.00 H new HETATM 0 HN2 MLE A 3 -0.577 -2.689 -1.391 1.00 0.00 H new HETATM 0 HN1 MLE A 3 -0.751 -4.138 -0.372 1.00 0.00 H new HETATM 0 HG MLE A 3 0.595 -2.835 -3.529 1.00 0.00 H new HETATM 0 HB3 MLE A 3 0.824 -1.175 -1.438 1.00 0.00 H new HETATM 0 HB2 MLE A 3 2.348 -0.717 -2.172 1.00 0.00 H new HETATM 0 HA MLE A 3 2.848 -3.311 -2.374 1.00 0.00 H new HETATM 55 N MVA A 4 4.080 -1.568 -0.618 1.00 0.00 N HETATM 56 CN MVA A 4 4.940 -1.457 -1.850 1.00 0.00 C HETATM 57 CA MVA A 4 4.598 -0.783 0.569 1.00 0.00 C HETATM 58 CB MVA A 4 6.085 -1.113 0.803 1.00 0.00 C HETATM 59 CG1 MVA A 4 6.564 -0.364 2.058 1.00 0.00 C HETATM 60 CG2 MVA A 4 6.221 -2.623 1.052 1.00 0.00 C HETATM 61 C MVA A 4 4.452 0.725 0.320 1.00 0.00 C HETATM 62 O MVA A 4 5.404 1.346 -0.109 1.00 0.00 O HETATM 0 HG23 MVA A 4 5.638 -2.901 1.930 1.00 0.00 H new HETATM 0 HG22 MVA A 4 5.853 -3.170 0.184 1.00 0.00 H new HETATM 0 HG21 MVA A 4 7.269 -2.871 1.219 1.00 0.00 H new HETATM 0 HG13 MVA A 4 6.442 0.709 1.910 1.00 0.00 H new HETATM 0 HG12 MVA A 4 5.975 -0.681 2.918 1.00 0.00 H new HETATM 0 HG11 MVA A 4 7.616 -0.588 2.236 1.00 0.00 H new HETATM 0 HN3 MVA A 4 5.002 -0.413 -2.158 1.00 0.00 H new HETATM 0 HN2 MVA A 4 5.940 -1.830 -1.630 1.00 0.00 H new HETATM 0 HN1 MVA A 4 4.501 -2.047 -2.654 1.00 0.00 H new HETATM 0 HB MVA A 4 6.677 -0.818 -0.063 1.00 0.00 H new HETATM 0 HA MVA A 4 4.014 -1.059 1.447 1.00 0.00 H new HETATM 74 N BMT A 5 3.301 1.312 0.584 1.00 0.00 N HETATM 75 CN BMT A 5 2.086 0.541 1.019 1.00 0.00 C HETATM 76 CA BMT A 5 3.240 2.821 0.700 1.00 0.00 C HETATM 77 C BMT A 5 2.779 3.252 2.096 1.00 0.00 C HETATM 78 O BMT A 5 2.455 2.436 2.936 1.00 0.00 O HETATM 79 CB BMT A 5 2.257 3.418 -0.361 1.00 0.00 C HETATM 80 OG1 BMT A 5 0.958 3.366 0.217 1.00 0.00 O HETATM 81 CG2 BMT A 5 2.125 2.556 -1.639 1.00 0.00 C HETATM 82 CD1 BMT A 5 3.403 2.680 -2.470 1.00 0.00 C HETATM 83 CD2 BMT A 5 0.932 3.047 -2.486 1.00 0.00 C HETATM 84 CE BMT A 5 0.976 4.567 -2.672 1.00 0.00 C HETATM 85 CZ BMT A 5 0.067 5.397 -2.050 1.00 0.00 C HETATM 86 CH BMT A 5 0.109 6.916 -2.235 1.00 0.00 C HETATM 0 HD23 BMT A 5 0.948 2.558 -3.460 1.00 0.00 H new HETATM 0 HD22 BMT A 5 -0.003 2.764 -2.002 1.00 0.00 H new HETATM 0 HD13 BMT A 5 3.556 3.723 -2.749 1.00 0.00 H new HETATM 0 HD12 BMT A 5 4.254 2.333 -1.883 1.00 0.00 H new HETATM 0 HD11 BMT A 5 3.312 2.073 -3.371 1.00 0.00 H new HETATM 0 HZ BMT A 5 -0.700 4.961 -1.411 1.00 0.00 H new HETATM 0 HN3 BMT A 5 1.883 0.744 2.071 1.00 0.00 H new HETATM 0 HN2 BMT A 5 1.228 0.845 0.419 1.00 0.00 H new HETATM 0 HN1 BMT A 5 2.264 -0.526 0.883 1.00 0.00 H new HETATM 0 HH3 BMT A 5 1.069 7.298 -1.889 1.00 0.00 H new HETATM 0 HH2 BMT A 5 -0.018 7.158 -3.290 1.00 0.00 H new HETATM 0 HH1 BMT A 5 -0.694 7.375 -1.658 1.00 0.00 H new HETATM 0 HG2 BMT A 5 1.964 1.517 -1.350 1.00 0.00 H new HETATM 0 HG1 BMT A 5 0.882 4.052 0.913 1.00 0.00 H new HETATM 0 HE BMT A 5 1.744 5.003 -3.311 1.00 0.00 H new HETATM 0 HB BMT A 5 2.632 4.407 -0.623 1.00 0.00 H new HETATM 0 HA BMT A 5 4.247 3.199 0.523 1.00 0.00 H new HETATM 104 N ABA A 6 2.759 4.544 2.307 1.00 0.00 N HETATM 105 CA ABA A 6 3.393 5.154 3.526 1.00 0.00 C HETATM 106 C ABA A 6 2.307 5.768 4.419 1.00 0.00 C HETATM 107 O ABA A 6 2.326 6.951 4.695 1.00 0.00 O HETATM 108 CB ABA A 6 4.384 6.248 3.076 1.00 0.00 C HETATM 109 CG ABA A 6 5.721 5.614 2.653 1.00 0.00 C HETATM 0 HG3 ABA A 6 5.551 4.925 1.826 1.00 0.00 H new HETATM 0 HG2 ABA A 6 6.149 5.071 3.496 1.00 0.00 H new HETATM 0 HG1 ABA A 6 6.411 6.397 2.338 1.00 0.00 H new HETATM 0 HB3 ABA A 6 4.550 6.955 3.889 1.00 0.00 H new HETATM 0 HB2 ABA A 6 3.961 6.812 2.244 1.00 0.00 H new HETATM 0 HA ABA A 6 3.923 4.389 4.092 1.00 0.00 H new HETATM 117 N SAR A 7 1.376 4.957 4.859 1.00 0.00 N HETATM 118 CA SAR A 7 -0.058 5.286 4.575 1.00 0.00 C HETATM 119 C SAR A 7 -0.433 4.866 3.152 1.00 0.00 C HETATM 120 O SAR A 7 0.291 4.130 2.512 1.00 0.00 O HETATM 121 CN SAR A 7 1.809 3.855 5.774 1.00 0.00 C HETATM 0 HN3 SAR A 7 1.417 4.038 6.774 1.00 0.00 H new HETATM 0 HN2 SAR A 7 1.428 2.903 5.403 1.00 0.00 H new HETATM 0 HN1 SAR A 7 2.898 3.820 5.812 1.00 0.00 H new HETATM 0 HA3 SAR A 7 -0.703 4.778 5.292 1.00 0.00 H new HETATM 0 HA2 SAR A 7 -0.223 6.356 4.700 1.00 0.00 H new HETATM 127 N MLE A 8 -1.562 5.339 2.676 1.00 0.00 N HETATM 128 CN MLE A 8 -1.594 5.962 1.305 1.00 0.00 C HETATM 129 CA MLE A 8 -2.839 4.688 3.130 1.00 0.00 C HETATM 130 CB MLE A 8 -4.089 5.596 2.842 1.00 0.00 C HETATM 131 CG MLE A 8 -4.177 6.892 3.769 1.00 0.00 C HETATM 132 CD1 MLE A 8 -5.155 6.653 4.925 1.00 0.00 C HETATM 133 CD2 MLE A 8 -2.836 7.304 4.387 1.00 0.00 C HETATM 134 C MLE A 8 -3.008 3.370 2.362 1.00 0.00 C HETATM 135 O MLE A 8 -3.366 3.363 1.201 1.00 0.00 O HETATM 0 HD23 MLE A 8 -2.455 6.491 5.004 1.00 0.00 H new HETATM 0 HD22 MLE A 8 -2.122 7.523 3.593 1.00 0.00 H new HETATM 0 HD21 MLE A 8 -2.977 8.192 5.003 1.00 0.00 H new HETATM 0 HD13 MLE A 8 -6.145 6.434 4.525 1.00 0.00 H new HETATM 0 HD12 MLE A 8 -4.811 5.810 5.524 1.00 0.00 H new HETATM 0 HD11 MLE A 8 -5.205 7.545 5.549 1.00 0.00 H new HETATM 0 HN3 MLE A 8 -1.826 5.198 0.563 1.00 0.00 H new HETATM 0 HN2 MLE A 8 -2.358 6.739 1.276 1.00 0.00 H new HETATM 0 HN1 MLE A 8 -0.622 6.401 1.082 1.00 0.00 H new HETATM 0 HG MLE A 8 -4.511 7.693 3.109 1.00 0.00 H new HETATM 0 HB3 MLE A 8 -4.065 5.909 1.798 1.00 0.00 H new HETATM 0 HB2 MLE A 8 -4.994 5.004 2.976 1.00 0.00 H new HETATM 0 HA MLE A 8 -2.778 4.522 4.206 1.00 0.00 H new ATOM 149 N VAL A 9 -2.743 2.283 3.038 1.00 0.00 N ATOM 150 CA VAL A 9 -2.207 1.069 2.343 1.00 0.00 C ATOM 151 C VAL A 9 -3.385 0.328 1.659 1.00 0.00 C ATOM 152 O VAL A 9 -4.443 0.262 2.252 1.00 0.00 O ATOM 153 CB VAL A 9 -1.525 0.188 3.414 1.00 0.00 C ATOM 154 CG1 VAL A 9 -0.982 -1.123 2.810 1.00 0.00 C ATOM 155 CG2 VAL A 9 -0.351 0.987 3.979 1.00 0.00 C ATOM 0 H VAL A 9 -2.874 2.181 4.044 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.479 1.325 1.573 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.254 -0.073 4.181 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.510 -1.716 3.593 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.804 -1.689 2.372 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.248 -0.891 2.038 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.158 0.397 4.741 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.348 1.223 3.177 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.720 1.912 4.423 1.00 0.00 H new HETATM 165 N MLE A 10 -3.226 -0.211 0.463 1.00 0.00 N HETATM 166 CN MLE A 10 -1.978 -0.147 -0.379 1.00 0.00 C HETATM 167 CA MLE A 10 -4.407 -0.866 -0.233 1.00 0.00 C HETATM 168 CB MLE A 10 -4.778 -0.068 -1.491 1.00 0.00 C HETATM 169 CG MLE A 10 -4.887 1.426 -1.154 1.00 0.00 C HETATM 170 CD1 MLE A 10 -5.081 2.186 -2.468 1.00 0.00 C HETATM 171 CD2 MLE A 10 -6.111 1.663 -0.262 1.00 0.00 C HETATM 172 C MLE A 10 -4.074 -2.307 -0.651 1.00 0.00 C HETATM 173 O MLE A 10 -3.016 -2.826 -0.352 1.00 0.00 O HETATM 0 HD23 MLE A 10 -7.011 1.343 -0.787 1.00 0.00 H new HETATM 0 HD22 MLE A 10 -6.006 1.090 0.660 1.00 0.00 H new HETATM 0 HD21 MLE A 10 -6.187 2.724 -0.023 1.00 0.00 H new HETATM 0 HD13 MLE A 10 -4.228 2.006 -3.122 1.00 0.00 H new HETATM 0 HD12 MLE A 10 -5.992 1.840 -2.957 1.00 0.00 H new HETATM 0 HD11 MLE A 10 -5.162 3.253 -2.262 1.00 0.00 H new HETATM 0 HN3 MLE A 10 -1.671 -1.157 -0.652 1.00 0.00 H new HETATM 0 HN2 MLE A 10 -2.178 0.428 -1.283 1.00 0.00 H new HETATM 0 HN1 MLE A 10 -1.181 0.334 0.188 1.00 0.00 H new HETATM 0 HG MLE A 10 -3.991 1.764 -0.633 1.00 0.00 H new HETATM 0 HB3 MLE A 10 -4.024 -0.221 -2.264 1.00 0.00 H new HETATM 0 HB2 MLE A 10 -5.725 -0.428 -1.894 1.00 0.00 H new HETATM 0 HA MLE A 10 -5.241 -0.881 0.469 1.00 0.00 H new ATOM 187 N ALA A 11 -5.003 -2.911 -1.341 1.00 0.00 N ATOM 188 CA ALA A 11 -4.682 -4.111 -2.168 1.00 0.00 C ATOM 189 C ALA A 11 -3.332 -4.004 -2.879 1.00 0.00 C ATOM 190 O ALA A 11 -2.607 -3.038 -2.742 1.00 0.00 O ATOM 191 CB ALA A 11 -5.795 -4.294 -3.199 1.00 0.00 C ATOM 0 H ALA A 11 -5.981 -2.622 -1.368 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.613 -4.970 -1.501 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.580 -5.167 -3.815 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.746 -4.437 -2.686 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.854 -3.409 -3.832 1.00 0.00 H new TER 197 ALA A 11