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 130:sc=-0.00239 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 -3.369 -4.932 -3.596 1.00 0.00 N HETATM 2 CA DAL A 1 -1.967 -5.251 -3.994 1.00 0.00 C HETATM 3 CB DAL A 1 -2.007 -6.201 -5.212 1.00 0.00 C HETATM 4 C DAL A 1 -1.250 -5.907 -2.815 1.00 0.00 C HETATM 5 O DAL A 1 -1.889 -6.531 -1.991 1.00 0.00 O HETATM 0 HB3 DAL A 1 -2.534 -7.116 -4.942 1.00 0.00 H new HETATM 0 HB2 DAL A 1 -2.526 -5.713 -6.037 1.00 0.00 H new HETATM 0 HB1 DAL A 1 -0.989 -6.445 -5.517 1.00 0.00 H new HETATM 0 HA DAL A 1 -1.426 -4.345 -4.267 1.00 0.00 H new HETATM 0 H DAL A 1 -4.150 -5.332 -4.115 1.00 0.00 H new HETATM 11 N MLE A 2 0.054 -5.771 -2.730 1.00 0.00 N HETATM 12 CN MLE A 2 0.871 -5.801 -3.990 1.00 0.00 C HETATM 13 CA MLE A 2 0.749 -6.160 -1.441 1.00 0.00 C HETATM 14 CB MLE A 2 1.440 -7.547 -1.589 1.00 0.00 C HETATM 15 CG MLE A 2 0.407 -8.633 -1.999 1.00 0.00 C HETATM 16 CD1 MLE A 2 1.162 -9.878 -2.463 1.00 0.00 C HETATM 17 CD2 MLE A 2 -0.461 -9.027 -0.791 1.00 0.00 C HETATM 18 C MLE A 2 1.809 -5.131 -1.034 1.00 0.00 C HETATM 19 O MLE A 2 2.890 -5.496 -0.617 1.00 0.00 O HETATM 0 HD23 MLE A 2 0.175 -9.422 0.001 1.00 0.00 H new HETATM 0 HD22 MLE A 2 -0.994 -8.150 -0.424 1.00 0.00 H new HETATM 0 HD21 MLE A 2 -1.180 -9.788 -1.093 1.00 0.00 H new HETATM 0 HD13 MLE A 2 1.791 -9.625 -3.316 1.00 0.00 H new HETATM 0 HD12 MLE A 2 1.786 -10.249 -1.650 1.00 0.00 H new HETATM 0 HD11 MLE A 2 0.448 -10.649 -2.754 1.00 0.00 H new HETATM 0 HN3 MLE A 2 1.711 -5.113 -3.895 1.00 0.00 H new HETATM 0 HN2 MLE A 2 1.246 -6.811 -4.157 1.00 0.00 H new HETATM 0 HN1 MLE A 2 0.250 -5.501 -4.834 1.00 0.00 H new HETATM 0 HG MLE A 2 -0.226 -8.237 -2.793 1.00 0.00 H new HETATM 0 HB3 MLE A 2 2.230 -7.488 -2.338 1.00 0.00 H new HETATM 0 HB2 MLE A 2 1.914 -7.825 -0.648 1.00 0.00 H new HETATM 0 HA MLE A 2 -0.019 -6.202 -0.669 1.00 0.00 H new HETATM 33 N MLE A 3 1.493 -3.865 -1.158 1.00 0.00 N HETATM 34 CN MLE A 3 0.174 -3.347 -0.664 1.00 0.00 C HETATM 35 CA MLE A 3 2.574 -2.903 -1.586 1.00 0.00 C HETATM 36 CB MLE A 3 1.926 -1.581 -2.153 1.00 0.00 C HETATM 37 CG MLE A 3 1.343 -1.935 -3.556 1.00 0.00 C HETATM 38 CD1 MLE A 3 0.217 -0.969 -3.924 1.00 0.00 C HETATM 39 CD2 MLE A 3 2.467 -1.915 -4.627 1.00 0.00 C HETATM 40 C MLE A 3 3.504 -2.563 -0.433 1.00 0.00 C HETATM 41 O MLE A 3 3.390 -3.126 0.638 1.00 0.00 O HETATM 0 HD23 MLE A 3 2.913 -0.921 -4.668 1.00 0.00 H new HETATM 0 HD22 MLE A 3 3.232 -2.646 -4.365 1.00 0.00 H new HETATM 0 HD21 MLE A 3 2.046 -2.164 -5.601 1.00 0.00 H new HETATM 0 HD13 MLE A 3 -0.578 -1.037 -3.182 1.00 0.00 H new HETATM 0 HD12 MLE A 3 0.605 0.050 -3.948 1.00 0.00 H new HETATM 0 HD11 MLE A 3 -0.179 -1.229 -4.906 1.00 0.00 H new HETATM 0 HN3 MLE A 3 0.334 -2.725 0.217 1.00 0.00 H new HETATM 0 HN2 MLE A 3 -0.300 -2.753 -1.446 1.00 0.00 H new HETATM 0 HN1 MLE A 3 -0.472 -4.186 -0.404 1.00 0.00 H new HETATM 0 HG MLE A 3 0.926 -2.942 -3.520 1.00 0.00 H new HETATM 0 HB3 MLE A 3 1.142 -1.218 -1.488 1.00 0.00 H new HETATM 0 HB2 MLE A 3 2.670 -0.788 -2.232 1.00 0.00 H new HETATM 0 HA MLE A 3 3.162 -3.387 -2.366 1.00 0.00 H new HETATM 55 N MVA A 4 4.417 -1.647 -0.654 1.00 0.00 N HETATM 56 CN MVA A 4 5.239 -1.487 -1.909 1.00 0.00 C HETATM 57 CA MVA A 4 4.923 -0.817 0.509 1.00 0.00 C HETATM 58 CB MVA A 4 6.445 -1.033 0.690 1.00 0.00 C HETATM 59 CG1 MVA A 4 6.915 -0.221 1.904 1.00 0.00 C HETATM 60 CG2 MVA A 4 6.713 -2.520 0.971 1.00 0.00 C HETATM 61 C MVA A 4 4.660 0.675 0.262 1.00 0.00 C HETATM 62 O MVA A 4 5.533 1.356 -0.236 1.00 0.00 O HETATM 0 HG23 MVA A 4 6.190 -2.819 1.880 1.00 0.00 H new HETATM 0 HG22 MVA A 4 6.355 -3.119 0.133 1.00 0.00 H new HETATM 0 HG21 MVA A 4 7.784 -2.679 1.099 1.00 0.00 H new HETATM 0 HG13 MVA A 4 6.708 0.836 1.737 1.00 0.00 H new HETATM 0 HG12 MVA A 4 6.385 -0.558 2.795 1.00 0.00 H new HETATM 0 HG11 MVA A 4 7.987 -0.363 2.044 1.00 0.00 H new HETATM 0 HN3 MVA A 4 5.225 -0.443 -2.223 1.00 0.00 H new HETATM 0 HN2 MVA A 4 6.267 -1.793 -1.712 1.00 0.00 H new HETATM 0 HN1 MVA A 4 4.820 -2.109 -2.700 1.00 0.00 H new HETATM 0 HB MVA A 4 6.973 -0.719 -0.210 1.00 0.00 H new HETATM 0 HA MVA A 4 4.393 -1.133 1.408 1.00 0.00 H new HETATM 74 N BMT A 5 3.491 1.186 0.597 1.00 0.00 N HETATM 75 CN BMT A 5 2.346 0.365 1.122 1.00 0.00 C HETATM 76 CA BMT A 5 3.364 2.685 0.788 1.00 0.00 C HETATM 77 C BMT A 5 3.012 3.025 2.245 1.00 0.00 C HETATM 78 O BMT A 5 2.840 2.155 3.075 1.00 0.00 O HETATM 79 CB BMT A 5 2.248 3.275 -0.159 1.00 0.00 C HETATM 80 OG1 BMT A 5 1.023 3.184 0.556 1.00 0.00 O HETATM 81 CG2 BMT A 5 1.976 2.432 -1.441 1.00 0.00 C HETATM 82 CD1 BMT A 5 3.190 2.484 -2.370 1.00 0.00 C HETATM 83 CD2 BMT A 5 0.729 2.979 -2.188 1.00 0.00 C HETATM 84 CE BMT A 5 0.784 4.504 -2.340 1.00 0.00 C HETATM 85 CZ BMT A 5 -0.192 5.319 -1.803 1.00 0.00 C HETATM 86 CH BMT A 5 -0.145 6.842 -1.948 1.00 0.00 C HETATM 0 HD23 BMT A 5 0.663 2.517 -3.173 1.00 0.00 H new HETATM 0 HD22 BMT A 5 -0.173 2.700 -1.644 1.00 0.00 H new HETATM 0 HD13 BMT A 5 3.385 3.518 -2.656 1.00 0.00 H new HETATM 0 HD12 BMT A 5 4.061 2.080 -1.854 1.00 0.00 H new HETATM 0 HD11 BMT A 5 2.990 1.892 -3.263 1.00 0.00 H new HETATM 0 HZ BMT A 5 -1.021 4.865 -1.260 1.00 0.00 H new HETATM 0 HN3 BMT A 5 2.242 0.529 2.195 1.00 0.00 H new HETATM 0 HN2 BMT A 5 1.425 0.661 0.619 1.00 0.00 H new HETATM 0 HN1 BMT A 5 2.539 -0.691 0.934 1.00 0.00 H new HETATM 0 HH3 BMT A 5 0.769 7.223 -1.492 1.00 0.00 H new HETATM 0 HH2 BMT A 5 -0.161 7.108 -3.005 1.00 0.00 H new HETATM 0 HH1 BMT A 5 -1.010 7.282 -1.451 1.00 0.00 H new HETATM 0 HG2 BMT A 5 1.792 1.399 -1.145 1.00 0.00 H new HETATM 0 HG1 BMT A 5 0.566 4.050 0.533 1.00 0.00 H new HETATM 0 HE BMT A 5 1.613 4.955 -2.885 1.00 0.00 H new HETATM 0 HB BMT A 5 2.583 4.272 -0.445 1.00 0.00 H new HETATM 0 HA BMT A 5 4.327 3.130 0.537 1.00 0.00 H new HETATM 104 N ABA A 6 2.913 4.298 2.536 1.00 0.00 N HETATM 105 CA ABA A 6 3.209 4.807 3.921 1.00 0.00 C HETATM 106 C ABA A 6 2.000 5.563 4.475 1.00 0.00 C HETATM 107 O ABA A 6 2.103 6.710 4.862 1.00 0.00 O HETATM 108 CB ABA A 6 4.412 5.747 3.865 1.00 0.00 C HETATM 109 CG ABA A 6 5.629 4.971 3.349 1.00 0.00 C HETATM 0 HG3 ABA A 6 5.418 4.585 2.352 1.00 0.00 H new HETATM 0 HG2 ABA A 6 5.843 4.141 4.022 1.00 0.00 H new HETATM 0 HG1 ABA A 6 6.492 5.635 3.306 1.00 0.00 H new HETATM 0 HB3 ABA A 6 4.618 6.155 4.855 1.00 0.00 H new HETATM 0 HB2 ABA A 6 4.199 6.592 3.210 1.00 0.00 H new HETATM 0 HA ABA A 6 3.428 3.961 4.573 1.00 0.00 H new HETATM 117 N SAR A 7 0.875 4.897 4.503 1.00 0.00 N HETATM 118 CA SAR A 7 -0.045 4.882 3.319 1.00 0.00 C HETATM 119 C SAR A 7 -1.219 5.836 3.528 1.00 0.00 C HETATM 120 O SAR A 7 -1.160 6.742 4.336 1.00 0.00 O HETATM 121 CN SAR A 7 0.736 3.846 5.551 1.00 0.00 C HETATM 0 HN3 SAR A 7 -0.262 3.895 5.985 1.00 0.00 H new HETATM 0 HN2 SAR A 7 0.889 2.864 5.104 1.00 0.00 H new HETATM 0 HN1 SAR A 7 1.480 4.009 6.331 1.00 0.00 H new HETATM 0 HA3 SAR A 7 0.505 5.167 2.422 1.00 0.00 H new HETATM 0 HA2 SAR A 7 -0.418 3.871 3.156 1.00 0.00 H new HETATM 127 N MLE A 8 -2.271 5.602 2.780 1.00 0.00 N HETATM 128 CN MLE A 8 -2.390 6.162 1.390 1.00 0.00 C HETATM 129 CA MLE A 8 -3.173 4.441 3.111 1.00 0.00 C HETATM 130 CB MLE A 8 -4.641 4.807 2.796 1.00 0.00 C HETATM 131 CG MLE A 8 -5.212 5.991 3.692 1.00 0.00 C HETATM 132 CD1 MLE A 8 -6.051 5.420 4.843 1.00 0.00 C HETATM 133 CD2 MLE A 8 -4.124 6.895 4.301 1.00 0.00 C HETATM 134 C MLE A 8 -2.796 3.183 2.311 1.00 0.00 C HETATM 135 O MLE A 8 -3.027 3.093 1.122 1.00 0.00 O HETATM 0 HD23 MLE A 8 -3.469 6.299 4.936 1.00 0.00 H new HETATM 0 HD22 MLE A 8 -3.539 7.350 3.501 1.00 0.00 H new HETATM 0 HD21 MLE A 8 -4.593 7.677 4.898 1.00 0.00 H new HETATM 0 HD13 MLE A 8 -6.883 4.845 4.436 1.00 0.00 H new HETATM 0 HD12 MLE A 8 -5.429 4.772 5.460 1.00 0.00 H new HETATM 0 HD11 MLE A 8 -6.438 6.237 5.451 1.00 0.00 H new HETATM 0 HN3 MLE A 8 -2.156 5.384 0.663 1.00 0.00 H new HETATM 0 HN2 MLE A 8 -3.408 6.517 1.227 1.00 0.00 H new HETATM 0 HN1 MLE A 8 -1.693 6.991 1.271 1.00 0.00 H new HETATM 0 HG MLE A 8 -5.812 6.603 3.019 1.00 0.00 H new HETATM 0 HB3 MLE A 8 -4.719 5.088 1.746 1.00 0.00 H new HETATM 0 HB2 MLE A 8 -5.264 3.924 2.936 1.00 0.00 H new HETATM 0 HA MLE A 8 -3.053 4.228 4.173 1.00 0.00 H new ATOM 149 N VAL A 9 -2.221 2.229 2.994 1.00 0.00 N ATOM 150 CA VAL A 9 -1.881 0.937 2.320 1.00 0.00 C ATOM 151 C VAL A 9 -3.145 0.421 1.584 1.00 0.00 C ATOM 152 O VAL A 9 -4.215 0.537 2.149 1.00 0.00 O ATOM 153 CB VAL A 9 -1.425 -0.071 3.407 1.00 0.00 C ATOM 154 CG1 VAL A 9 -1.074 -1.431 2.783 1.00 0.00 C ATOM 155 CG2 VAL A 9 -0.172 0.483 4.091 1.00 0.00 C ATOM 0 H VAL A 9 -1.973 2.285 3.982 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.078 1.065 1.594 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.238 -0.208 4.120 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.757 -2.120 3.566 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.950 -1.836 2.276 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.265 -1.303 2.063 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.162 -0.215 4.859 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.618 0.614 3.352 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.403 1.444 4.550 1.00 0.00 H new HETATM 165 N MLE A 10 -3.051 -0.128 0.383 1.00 0.00 N HETATM 166 CN MLE A 10 -1.785 -0.271 -0.425 1.00 0.00 C HETATM 167 CA MLE A 10 -4.279 -0.762 -0.251 1.00 0.00 C HETATM 168 CB MLE A 10 -4.604 -0.079 -1.593 1.00 0.00 C HETATM 169 CG MLE A 10 -4.528 1.450 -1.437 1.00 0.00 C HETATM 170 CD1 MLE A 10 -4.717 2.085 -2.818 1.00 0.00 C HETATM 171 CD2 MLE A 10 -5.668 1.920 -0.527 1.00 0.00 C HETATM 172 C MLE A 10 -4.041 -2.255 -0.516 1.00 0.00 C HETATM 173 O MLE A 10 -2.969 -2.775 -0.278 1.00 0.00 O HETATM 0 HD23 MLE A 10 -6.625 1.645 -0.971 1.00 0.00 H new HETATM 0 HD22 MLE A 10 -5.572 1.447 0.450 1.00 0.00 H new HETATM 0 HD21 MLE A 10 -5.619 3.003 -0.413 1.00 0.00 H new HETATM 0 HD13 MLE A 10 -3.931 1.739 -3.488 1.00 0.00 H new HETATM 0 HD12 MLE A 10 -5.689 1.799 -3.220 1.00 0.00 H new HETATM 0 HD11 MLE A 10 -4.666 3.170 -2.729 1.00 0.00 H new HETATM 0 HN3 MLE A 10 -1.559 -1.328 -0.564 1.00 0.00 H new HETATM 0 HN2 MLE A 10 -1.919 0.202 -1.398 1.00 0.00 H new HETATM 0 HN1 MLE A 10 -0.961 0.210 0.102 1.00 0.00 H new HETATM 0 HG MLE A 10 -3.567 1.735 -1.008 1.00 0.00 H new HETATM 0 HB3 MLE A 10 -3.902 -0.410 -2.358 1.00 0.00 H new HETATM 0 HB2 MLE A 10 -5.600 -0.370 -1.927 1.00 0.00 H new HETATM 0 HA MLE A 10 -5.111 -0.638 0.443 1.00 0.00 H new ATOM 187 N ALA A 11 -5.064 -2.905 -1.009 1.00 0.00 N ATOM 188 CA ALA A 11 -4.872 -4.036 -1.971 1.00 0.00 C ATOM 189 C ALA A 11 -3.618 -3.899 -2.836 1.00 0.00 C ATOM 190 O ALA A 11 -2.924 -2.903 -2.801 1.00 0.00 O ATOM 191 CB ALA A 11 -6.103 -4.116 -2.872 1.00 0.00 C ATOM 0 H ALA A 11 -6.037 -2.699 -0.784 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.741 -4.945 -1.383 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.982 -4.935 -3.581 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.989 -4.291 -2.262 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.217 -3.179 -3.416 1.00 0.00 H new TER 197 ALA A 11