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 HN2 : 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 -109:sc= -2.32! USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 -3.610 -5.277 -3.372 1.00 0.00 N HETATM 2 CA DAL A 1 -2.255 -5.503 -3.949 1.00 0.00 C HETATM 3 CB DAL A 1 -2.298 -6.862 -4.675 1.00 0.00 C HETATM 4 C DAL A 1 -1.238 -5.475 -2.792 1.00 0.00 C HETATM 5 O DAL A 1 -1.637 -5.272 -1.663 1.00 0.00 O HETATM 0 HB3 DAL A 1 -2.550 -7.647 -3.962 1.00 0.00 H new HETATM 0 HB2 DAL A 1 -3.052 -6.831 -5.462 1.00 0.00 H new HETATM 0 HB1 DAL A 1 -1.323 -7.070 -5.115 1.00 0.00 H new HETATM 0 HA DAL A 1 -1.957 -4.738 -4.666 1.00 0.00 H new HETATM 0 H DAL A 1 -4.344 -5.973 -3.505 1.00 0.00 H new HETATM 11 N MLE A 2 0.039 -5.674 -3.046 1.00 0.00 N HETATM 12 CN MLE A 2 0.644 -5.406 -4.388 1.00 0.00 C HETATM 13 CA MLE A 2 0.955 -6.213 -1.958 1.00 0.00 C HETATM 14 CB MLE A 2 1.701 -7.479 -2.437 1.00 0.00 C HETATM 15 CG MLE A 2 0.744 -8.572 -2.945 1.00 0.00 C HETATM 16 CD1 MLE A 2 1.561 -9.851 -3.147 1.00 0.00 C HETATM 17 CD2 MLE A 2 -0.336 -8.846 -1.890 1.00 0.00 C HETATM 18 C MLE A 2 2.034 -5.230 -1.487 1.00 0.00 C HETATM 19 O MLE A 2 3.173 -5.618 -1.317 1.00 0.00 O HETATM 0 HD23 MLE A 2 0.135 -9.180 -0.965 1.00 0.00 H new HETATM 0 HD22 MLE A 2 -0.900 -7.932 -1.701 1.00 0.00 H new HETATM 0 HD21 MLE A 2 -1.012 -9.620 -2.253 1.00 0.00 H new HETATM 0 HD13 MLE A 2 2.349 -9.668 -3.878 1.00 0.00 H new HETATM 0 HD12 MLE A 2 2.008 -10.151 -2.199 1.00 0.00 H new HETATM 0 HD11 MLE A 2 0.909 -10.646 -3.508 1.00 0.00 H new HETATM 0 HN3 MLE A 2 1.438 -4.666 -4.288 1.00 0.00 H new HETATM 0 HN2 MLE A 2 1.058 -6.330 -4.792 1.00 0.00 H new HETATM 0 HN1 MLE A 2 -0.123 -5.026 -5.063 1.00 0.00 H new HETATM 0 HG MLE A 2 0.270 -8.254 -3.874 1.00 0.00 H new HETATM 0 HB3 MLE A 2 2.394 -7.209 -3.234 1.00 0.00 H new HETATM 0 HB2 MLE A 2 2.298 -7.877 -1.617 1.00 0.00 H new HETATM 0 HA MLE A 2 0.279 -6.417 -1.127 1.00 0.00 H new HETATM 33 N MLE A 3 1.699 -3.980 -1.276 1.00 0.00 N HETATM 34 CN MLE A 3 0.421 -3.611 -0.588 1.00 0.00 C HETATM 35 CA MLE A 3 2.725 -2.905 -1.551 1.00 0.00 C HETATM 36 CB MLE A 3 1.990 -1.578 -1.961 1.00 0.00 C HETATM 37 CG MLE A 3 1.421 -1.802 -3.396 1.00 0.00 C HETATM 38 CD1 MLE A 3 0.185 -0.943 -3.639 1.00 0.00 C HETATM 39 CD2 MLE A 3 2.528 -1.554 -4.452 1.00 0.00 C HETATM 40 C MLE A 3 3.636 -2.640 -0.368 1.00 0.00 C HETATM 41 O MLE A 3 3.595 -3.346 0.620 1.00 0.00 O HETATM 0 HD23 MLE A 3 2.889 -0.529 -4.366 1.00 0.00 H new HETATM 0 HD22 MLE A 3 3.354 -2.245 -4.283 1.00 0.00 H new HETATM 0 HD21 MLE A 3 2.121 -1.713 -5.450 1.00 0.00 H new HETATM 0 HD13 MLE A 3 -0.587 -1.203 -2.915 1.00 0.00 H new HETATM 0 HD12 MLE A 3 0.446 0.110 -3.529 1.00 0.00 H new HETATM 0 HD11 MLE A 3 -0.189 -1.121 -4.647 1.00 0.00 H new HETATM 0 HN3 MLE A 3 0.644 -3.192 0.393 1.00 0.00 H new HETATM 0 HN2 MLE A 3 -0.114 -2.872 -1.185 1.00 0.00 H new HETATM 0 HN1 MLE A 3 -0.199 -4.500 -0.470 1.00 0.00 H new HETATM 0 HG MLE A 3 1.100 -2.839 -3.491 1.00 0.00 H new HETATM 0 HB3 MLE A 3 1.189 -1.347 -1.259 1.00 0.00 H new HETATM 0 HB2 MLE A 3 2.679 -0.734 -1.946 1.00 0.00 H new HETATM 0 HA MLE A 3 3.358 -3.262 -2.364 1.00 0.00 H new HETATM 55 N MVA A 4 4.451 -1.621 -0.485 1.00 0.00 N HETATM 56 CN MVA A 4 5.313 -1.323 -1.692 1.00 0.00 C HETATM 57 CA MVA A 4 4.870 -0.873 0.759 1.00 0.00 C HETATM 58 CB MVA A 4 6.370 -1.119 1.018 1.00 0.00 C HETATM 59 CG1 MVA A 4 6.751 -0.452 2.347 1.00 0.00 C HETATM 60 CG2 MVA A 4 6.605 -2.630 1.148 1.00 0.00 C HETATM 61 C MVA A 4 4.619 0.633 0.557 1.00 0.00 C HETATM 62 O MVA A 4 5.556 1.333 0.229 1.00 0.00 O HETATM 0 HG23 MVA A 4 6.017 -3.019 1.979 1.00 0.00 H new HETATM 0 HG22 MVA A 4 6.302 -3.126 0.226 1.00 0.00 H new HETATM 0 HG21 MVA A 4 7.663 -2.819 1.332 1.00 0.00 H new HETATM 0 HG13 MVA A 4 6.555 0.619 2.286 1.00 0.00 H new HETATM 0 HG12 MVA A 4 6.159 -0.884 3.154 1.00 0.00 H new HETATM 0 HG11 MVA A 4 7.810 -0.616 2.546 1.00 0.00 H new HETATM 0 HN3 MVA A 4 5.263 -0.259 -1.921 1.00 0.00 H new HETATM 0 HN2 MVA A 4 6.345 -1.600 -1.479 1.00 0.00 H new HETATM 0 HN1 MVA A 4 4.953 -1.895 -2.547 1.00 0.00 H new HETATM 0 HB MVA A 4 6.966 -0.712 0.202 1.00 0.00 H new HETATM 0 HA MVA A 4 4.292 -1.224 1.614 1.00 0.00 H new HETATM 74 N BMT A 5 3.407 1.137 0.736 1.00 0.00 N HETATM 75 CN BMT A 5 2.285 0.281 1.258 1.00 0.00 C HETATM 76 CA BMT A 5 3.258 2.636 0.927 1.00 0.00 C HETATM 77 C BMT A 5 2.953 2.988 2.385 1.00 0.00 C HETATM 78 O BMT A 5 2.997 2.148 3.262 1.00 0.00 O HETATM 79 CB BMT A 5 2.101 3.215 0.033 1.00 0.00 C HETATM 80 OG1 BMT A 5 0.898 3.031 0.767 1.00 0.00 O HETATM 81 CG2 BMT A 5 1.863 2.427 -1.282 1.00 0.00 C HETATM 82 CD1 BMT A 5 3.138 2.439 -2.113 1.00 0.00 C HETATM 83 CD2 BMT A 5 0.695 3.045 -2.101 1.00 0.00 C HETATM 84 CE BMT A 5 0.871 4.557 -2.293 1.00 0.00 C HETATM 85 CZ BMT A 5 -0.102 5.454 -1.894 1.00 0.00 C HETATM 86 CH BMT A 5 0.068 6.964 -2.075 1.00 0.00 C HETATM 0 HD23 BMT A 5 0.637 2.559 -3.075 1.00 0.00 H new HETATM 0 HD22 BMT A 5 -0.249 2.851 -1.591 1.00 0.00 H new HETATM 0 HD13 BMT A 5 3.409 3.468 -2.348 1.00 0.00 H new HETATM 0 HD12 BMT A 5 3.945 1.971 -1.548 1.00 0.00 H new HETATM 0 HD11 BMT A 5 2.975 1.886 -3.038 1.00 0.00 H new HETATM 0 HZ BMT A 5 -1.016 5.075 -1.437 1.00 0.00 H new HETATM 0 HN3 BMT A 5 2.178 0.436 2.332 1.00 0.00 H new HETATM 0 HN2 BMT A 5 1.356 0.554 0.758 1.00 0.00 H new HETATM 0 HN1 BMT A 5 2.507 -0.768 1.063 1.00 0.00 H new HETATM 0 HH3 BMT A 5 0.949 7.299 -1.527 1.00 0.00 H new HETATM 0 HH2 BMT A 5 0.191 7.192 -3.134 1.00 0.00 H new HETATM 0 HH1 BMT A 5 -0.814 7.478 -1.693 1.00 0.00 H new HETATM 0 HG2 BMT A 5 1.594 1.402 -1.029 1.00 0.00 H new HETATM 0 HG1 BMT A 5 0.358 2.333 0.341 1.00 0.00 H new HETATM 0 HE BMT A 5 1.784 4.932 -2.755 1.00 0.00 H new HETATM 0 HB BMT A 5 2.371 4.243 -0.210 1.00 0.00 H new HETATM 0 HA BMT A 5 4.210 3.078 0.633 1.00 0.00 H new HETATM 104 N ABA A 6 2.649 4.242 2.602 1.00 0.00 N HETATM 105 CA ABA A 6 3.304 5.024 3.701 1.00 0.00 C HETATM 106 C ABA A 6 2.252 5.954 4.320 1.00 0.00 C HETATM 107 O ABA A 6 2.473 7.139 4.478 1.00 0.00 O HETATM 108 CB ABA A 6 4.473 5.849 3.107 1.00 0.00 C HETATM 109 CG ABA A 6 5.761 5.009 3.089 1.00 0.00 C HETATM 0 HG3 ABA A 6 5.607 4.119 2.479 1.00 0.00 H new HETATM 0 HG2 ABA A 6 6.016 4.711 4.106 1.00 0.00 H new HETATM 0 HG1 ABA A 6 6.575 5.600 2.669 1.00 0.00 H new HETATM 0 HB3 ABA A 6 4.627 6.752 3.698 1.00 0.00 H new HETATM 0 HB2 ABA A 6 4.225 6.169 2.095 1.00 0.00 H new HETATM 0 HA ABA A 6 3.700 4.359 4.469 1.00 0.00 H new HETATM 0 H ABA A 6 1.662 4.388 2.390 1.00 0.00 H new HETATM 117 N SAR A 7 1.121 5.387 4.656 1.00 0.00 N HETATM 118 CA SAR A 7 -0.184 6.116 4.511 1.00 0.00 C HETATM 119 C SAR A 7 -1.272 5.169 3.988 1.00 0.00 C HETATM 120 O SAR A 7 -1.787 4.348 4.722 1.00 0.00 O HETATM 121 CN SAR A 7 1.173 4.097 5.410 1.00 0.00 C HETATM 0 HN3 SAR A 7 0.847 4.262 6.437 1.00 0.00 H new HETATM 0 HN2 SAR A 7 0.516 3.370 4.933 1.00 0.00 H new HETATM 0 HN1 SAR A 7 2.195 3.717 5.410 1.00 0.00 H new HETATM 0 HA3 SAR A 7 -0.485 6.530 5.473 1.00 0.00 H new HETATM 0 HA2 SAR A 7 -0.064 6.956 3.826 1.00 0.00 H new HETATM 127 N MLE A 8 -1.610 5.294 2.726 1.00 0.00 N HETATM 128 CN MLE A 8 -0.608 5.536 1.632 1.00 0.00 C HETATM 129 CA MLE A 8 -2.921 4.717 2.257 1.00 0.00 C HETATM 130 CB MLE A 8 -3.530 5.609 1.151 1.00 0.00 C HETATM 131 CG MLE A 8 -3.908 7.072 1.649 1.00 0.00 C HETATM 132 CD1 MLE A 8 -5.411 7.154 1.941 1.00 0.00 C HETATM 133 CD2 MLE A 8 -3.150 7.512 2.915 1.00 0.00 C HETATM 134 C MLE A 8 -2.713 3.304 1.691 1.00 0.00 C HETATM 135 O MLE A 8 -2.682 3.112 0.492 1.00 0.00 O HETATM 0 HD23 MLE A 8 -3.374 6.825 3.731 1.00 0.00 H new HETATM 0 HD22 MLE A 8 -2.078 7.504 2.718 1.00 0.00 H new HETATM 0 HD21 MLE A 8 -3.460 8.519 3.193 1.00 0.00 H new HETATM 0 HD13 MLE A 8 -5.971 6.928 1.033 1.00 0.00 H new HETATM 0 HD12 MLE A 8 -5.671 6.433 2.716 1.00 0.00 H new HETATM 0 HD11 MLE A 8 -5.661 8.159 2.281 1.00 0.00 H new HETATM 0 HN3 MLE A 8 -0.379 4.594 1.134 1.00 0.00 H new HETATM 0 HN2 MLE A 8 -1.022 6.238 0.908 1.00 0.00 H new HETATM 0 HN1 MLE A 8 0.304 5.951 2.060 1.00 0.00 H new HETATM 0 HG MLE A 8 -3.619 7.743 0.840 1.00 0.00 H new HETATM 0 HB3 MLE A 8 -2.821 5.687 0.327 1.00 0.00 H new HETATM 0 HB2 MLE A 8 -4.424 5.126 0.757 1.00 0.00 H new HETATM 0 HA MLE A 8 -3.597 4.673 3.111 1.00 0.00 H new ATOM 149 N VAL A 9 -2.574 2.345 2.572 1.00 0.00 N ATOM 150 CA VAL A 9 -1.986 1.020 2.183 1.00 0.00 C ATOM 151 C VAL A 9 -3.094 0.080 1.658 1.00 0.00 C ATOM 152 O VAL A 9 -3.984 -0.268 2.409 1.00 0.00 O ATOM 153 CB VAL A 9 -1.311 0.403 3.426 1.00 0.00 C ATOM 154 CG1 VAL A 9 -0.675 -0.956 3.080 1.00 0.00 C ATOM 155 CG2 VAL A 9 -0.210 1.359 3.897 1.00 0.00 C ATOM 0 H VAL A 9 -2.844 2.421 3.553 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.251 1.157 1.390 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.059 0.251 4.204 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.204 -1.374 3.970 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.446 -1.638 2.723 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.076 -0.819 2.303 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.282 0.943 4.776 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.522 1.491 3.100 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.650 2.324 4.150 1.00 0.00 H new HETATM 165 N MLE A 10 -3.053 -0.330 0.408 1.00 0.00 N HETATM 166 CN MLE A 10 -1.770 -0.657 -0.304 1.00 0.00 C HETATM 167 CA MLE A 10 -4.308 -0.869 -0.242 1.00 0.00 C HETATM 168 CB MLE A 10 -4.457 -0.248 -1.631 1.00 0.00 C HETATM 169 CG MLE A 10 -4.301 1.278 -1.520 1.00 0.00 C HETATM 170 CD1 MLE A 10 -4.488 1.875 -2.918 1.00 0.00 C HETATM 171 CD2 MLE A 10 -5.380 1.837 -0.574 1.00 0.00 C HETATM 172 C MLE A 10 -4.248 -2.396 -0.375 1.00 0.00 C HETATM 173 O MLE A 10 -3.347 -3.039 0.127 1.00 0.00 O HETATM 0 HD23 MLE A 10 -6.368 1.601 -0.969 1.00 0.00 H new HETATM 0 HD22 MLE A 10 -5.267 1.388 0.413 1.00 0.00 H new HETATM 0 HD21 MLE A 10 -5.270 2.919 -0.495 1.00 0.00 H new HETATM 0 HD13 MLE A 10 -3.734 1.467 -3.591 1.00 0.00 H new HETATM 0 HD12 MLE A 10 -5.481 1.624 -3.291 1.00 0.00 H new HETATM 0 HD11 MLE A 10 -4.382 2.959 -2.868 1.00 0.00 H new HETATM 0 HN3 MLE A 10 -1.650 -1.739 -0.359 1.00 0.00 H new HETATM 0 HN2 MLE A 10 -1.798 -0.244 -1.312 1.00 0.00 H new HETATM 0 HN1 MLE A 10 -0.931 -0.226 0.242 1.00 0.00 H new HETATM 0 HG MLE A 10 -3.317 1.533 -1.125 1.00 0.00 H new HETATM 0 HB3 MLE A 10 -3.705 -0.655 -2.307 1.00 0.00 H new HETATM 0 HB2 MLE A 10 -5.431 -0.497 -2.051 1.00 0.00 H new HETATM 0 HA MLE A 10 -5.162 -0.611 0.384 1.00 0.00 H new ATOM 187 N ALA A 11 -5.221 -2.935 -1.056 1.00 0.00 N ATOM 188 CA ALA A 11 -5.011 -4.239 -1.752 1.00 0.00 C ATOM 189 C ALA A 11 -3.891 -4.149 -2.786 1.00 0.00 C ATOM 190 O ALA A 11 -3.323 -3.101 -3.027 1.00 0.00 O ATOM 191 CB ALA A 11 -6.312 -4.646 -2.439 1.00 0.00 C ATOM 0 H ALA A 11 -6.152 -2.531 -1.162 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.720 -4.985 -1.012 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.171 -5.598 -2.951 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.100 -4.749 -1.693 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.595 -3.883 -3.164 1.00 0.00 H new TER 197 ALA A 11