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 140:sc= -0.193 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 -3.596 -5.266 -3.310 1.00 0.00 N HETATM 2 CA DAL A 1 -2.243 -5.628 -3.831 1.00 0.00 C HETATM 3 CB DAL A 1 -2.348 -7.057 -4.416 1.00 0.00 C HETATM 4 C DAL A 1 -1.217 -5.540 -2.681 1.00 0.00 C HETATM 5 O DAL A 1 -1.591 -5.189 -1.579 1.00 0.00 O HETATM 0 HB3 DAL A 1 -2.656 -7.749 -3.632 1.00 0.00 H new HETATM 0 HB2 DAL A 1 -3.085 -7.068 -5.219 1.00 0.00 H new HETATM 0 HB1 DAL A 1 -1.378 -7.362 -4.809 1.00 0.00 H new HETATM 0 HA DAL A 1 -1.906 -4.947 -4.612 1.00 0.00 H new HETATM 0 H DAL A 1 -4.366 -5.930 -3.387 1.00 0.00 H new HETATM 11 N MLE A 2 0.040 -5.850 -2.916 1.00 0.00 N HETATM 12 CN MLE A 2 0.654 -5.718 -4.276 1.00 0.00 C HETATM 13 CA MLE A 2 0.939 -6.293 -1.774 1.00 0.00 C HETATM 14 CB MLE A 2 1.666 -7.618 -2.121 1.00 0.00 C HETATM 15 CG MLE A 2 0.686 -8.720 -2.559 1.00 0.00 C HETATM 16 CD1 MLE A 2 1.489 -10.020 -2.686 1.00 0.00 C HETATM 17 CD2 MLE A 2 -0.398 -8.912 -1.485 1.00 0.00 C HETATM 18 C MLE A 2 2.033 -5.272 -1.396 1.00 0.00 C HETATM 19 O MLE A 2 3.182 -5.650 -1.275 1.00 0.00 O HETATM 0 HD23 MLE A 2 0.070 -9.200 -0.543 1.00 0.00 H new HETATM 0 HD22 MLE A 2 -0.944 -7.979 -1.348 1.00 0.00 H new HETATM 0 HD21 MLE A 2 -1.089 -9.694 -1.801 1.00 0.00 H new HETATM 0 HD13 MLE A 2 2.276 -9.891 -3.429 1.00 0.00 H new HETATM 0 HD12 MLE A 2 1.936 -10.267 -1.723 1.00 0.00 H new HETATM 0 HD11 MLE A 2 0.826 -10.828 -2.996 1.00 0.00 H new HETATM 0 HN3 MLE A 2 1.457 -4.982 -4.243 1.00 0.00 H new HETATM 0 HN2 MLE A 2 1.058 -6.681 -4.588 1.00 0.00 H new HETATM 0 HN1 MLE A 2 -0.105 -5.395 -4.988 1.00 0.00 H new HETATM 0 HG MLE A 2 0.209 -8.452 -3.501 1.00 0.00 H new HETATM 0 HB3 MLE A 2 2.387 -7.437 -2.918 1.00 0.00 H new HETATM 0 HB2 MLE A 2 2.230 -7.959 -1.253 1.00 0.00 H new HETATM 0 HA MLE A 2 0.261 -6.407 -0.928 1.00 0.00 H new HETATM 33 N MLE A 3 1.704 -4.014 -1.213 1.00 0.00 N HETATM 34 CN MLE A 3 0.428 -3.628 -0.532 1.00 0.00 C HETATM 35 CA MLE A 3 2.694 -2.930 -1.594 1.00 0.00 C HETATM 36 CB MLE A 3 1.919 -1.652 -2.063 1.00 0.00 C HETATM 37 CG MLE A 3 1.284 -1.983 -3.451 1.00 0.00 C HETATM 38 CD1 MLE A 3 0.049 -1.101 -3.684 1.00 0.00 C HETATM 39 CD2 MLE A 3 2.343 -1.804 -4.577 1.00 0.00 C HETATM 40 C MLE A 3 3.640 -2.548 -0.464 1.00 0.00 C HETATM 41 O MLE A 3 3.626 -3.154 0.588 1.00 0.00 O HETATM 0 HD23 MLE A 3 2.698 -0.773 -4.582 1.00 0.00 H new HETATM 0 HD22 MLE A 3 3.182 -2.476 -4.397 1.00 0.00 H new HETATM 0 HD21 MLE A 3 1.892 -2.037 -5.541 1.00 0.00 H new HETATM 0 HD13 MLE A 3 -0.684 -1.287 -2.900 1.00 0.00 H new HETATM 0 HD12 MLE A 3 0.342 -0.051 -3.664 1.00 0.00 H new HETATM 0 HD11 MLE A 3 -0.389 -1.337 -4.654 1.00 0.00 H new HETATM 0 HN3 MLE A 3 0.655 -3.125 0.408 1.00 0.00 H new HETATM 0 HN2 MLE A 3 -0.139 -2.956 -1.176 1.00 0.00 H new HETATM 0 HN1 MLE A 3 -0.162 -4.522 -0.331 1.00 0.00 H new HETATM 0 HG MLE A 3 0.958 -3.023 -3.466 1.00 0.00 H new HETATM 0 HB3 MLE A 3 1.148 -1.383 -1.341 1.00 0.00 H new HETATM 0 HB2 MLE A 3 2.594 -0.800 -2.142 1.00 0.00 H new HETATM 0 HA MLE A 3 3.304 -3.338 -2.399 1.00 0.00 H new HETATM 55 N MVA A 4 4.456 -1.544 -0.698 1.00 0.00 N HETATM 56 CN MVA A 4 5.209 -1.237 -1.976 1.00 0.00 C HETATM 57 CA MVA A 4 4.908 -0.679 0.464 1.00 0.00 C HETATM 58 CB MVA A 4 6.445 -0.730 0.590 1.00 0.00 C HETATM 59 CG1 MVA A 4 6.862 0.077 1.831 1.00 0.00 C HETATM 60 CG2 MVA A 4 6.887 -2.195 0.774 1.00 0.00 C HETATM 61 C MVA A 4 4.474 0.782 0.235 1.00 0.00 C HETATM 62 O MVA A 4 5.207 1.527 -0.383 1.00 0.00 O HETATM 0 HG23 MVA A 4 6.431 -2.602 1.677 1.00 0.00 H new HETATM 0 HG22 MVA A 4 6.570 -2.782 -0.088 1.00 0.00 H new HETATM 0 HG21 MVA A 4 7.972 -2.239 0.864 1.00 0.00 H new HETATM 0 HG13 MVA A 4 6.533 1.110 1.721 1.00 0.00 H new HETATM 0 HG12 MVA A 4 6.402 -0.357 2.719 1.00 0.00 H new HETATM 0 HG11 MVA A 4 7.947 0.051 1.934 1.00 0.00 H new HETATM 0 HN3 MVA A 4 5.049 -0.195 -2.251 1.00 0.00 H new HETATM 0 HN2 MVA A 4 6.274 -1.412 -1.822 1.00 0.00 H new HETATM 0 HN1 MVA A 4 4.847 -1.883 -2.776 1.00 0.00 H new HETATM 0 HB MVA A 4 6.909 -0.314 -0.304 1.00 0.00 H new HETATM 0 HA MVA A 4 4.451 -1.058 1.378 1.00 0.00 H new HETATM 74 N BMT A 5 3.318 1.202 0.714 1.00 0.00 N HETATM 75 CN BMT A 5 2.289 0.259 1.265 1.00 0.00 C HETATM 76 CA BMT A 5 3.112 2.682 0.965 1.00 0.00 C HETATM 77 C BMT A 5 2.873 2.965 2.454 1.00 0.00 C HETATM 78 O BMT A 5 2.737 2.064 3.258 1.00 0.00 O HETATM 79 CB BMT A 5 1.884 3.213 0.148 1.00 0.00 C HETATM 80 OG1 BMT A 5 0.734 2.980 0.949 1.00 0.00 O HETATM 81 CG2 BMT A 5 1.590 2.419 -1.149 1.00 0.00 C HETATM 82 CD1 BMT A 5 2.766 2.547 -2.151 1.00 0.00 C HETATM 83 CD2 BMT A 5 0.284 2.969 -1.769 1.00 0.00 C HETATM 84 CE BMT A 5 0.424 4.452 -2.132 1.00 0.00 C HETATM 85 CZ BMT A 5 -0.669 5.295 -2.122 1.00 0.00 C HETATM 86 CH BMT A 5 -0.548 6.779 -2.483 1.00 0.00 C HETATM 0 HD23 BMT A 5 0.032 2.396 -2.661 1.00 0.00 H new HETATM 0 HD22 BMT A 5 -0.538 2.840 -1.065 1.00 0.00 H new HETATM 0 HD13 BMT A 5 2.913 3.596 -2.407 1.00 0.00 H new HETATM 0 HD12 BMT A 5 3.675 2.153 -1.697 1.00 0.00 H new HETATM 0 HD11 BMT A 5 2.538 1.981 -3.054 1.00 0.00 H new HETATM 0 HZ BMT A 5 -1.645 4.894 -1.850 1.00 0.00 H new HETATM 0 HN3 BMT A 5 2.242 0.364 2.349 1.00 0.00 H new HETATM 0 HN2 BMT A 5 1.315 0.492 0.835 1.00 0.00 H new HETATM 0 HN1 BMT A 5 2.562 -0.765 1.012 1.00 0.00 H new HETATM 0 HH3 BMT A 5 0.143 7.266 -1.795 1.00 0.00 H new HETATM 0 HH2 BMT A 5 -0.173 6.876 -3.502 1.00 0.00 H new HETATM 0 HH1 BMT A 5 -1.527 7.252 -2.410 1.00 0.00 H new HETATM 0 HG2 BMT A 5 1.474 1.361 -0.915 1.00 0.00 H new HETATM 0 HG1 BMT A 5 0.127 3.746 0.881 1.00 0.00 H new HETATM 0 HE BMT A 5 1.403 4.847 -2.403 1.00 0.00 H new HETATM 0 HB BMT A 5 2.105 4.250 -0.105 1.00 0.00 H new HETATM 0 HA BMT A 5 4.019 3.194 0.645 1.00 0.00 H new HETATM 104 N ABA A 6 2.828 4.227 2.794 1.00 0.00 N HETATM 105 CA ABA A 6 3.153 4.665 4.193 1.00 0.00 C HETATM 106 C ABA A 6 2.173 5.754 4.637 1.00 0.00 C HETATM 107 O ABA A 6 2.574 6.845 4.994 1.00 0.00 O HETATM 108 CB ABA A 6 4.578 5.215 4.229 1.00 0.00 C HETATM 109 CG ABA A 6 5.563 4.048 4.135 1.00 0.00 C HETATM 0 HG3 ABA A 6 5.400 3.509 3.202 1.00 0.00 H new HETATM 0 HG2 ABA A 6 5.408 3.372 4.976 1.00 0.00 H new HETATM 0 HG1 ABA A 6 6.583 4.430 4.160 1.00 0.00 H new HETATM 0 HB3 ABA A 6 4.743 5.774 5.150 1.00 0.00 H new HETATM 0 HB2 ABA A 6 4.735 5.908 3.403 1.00 0.00 H new HETATM 0 HA ABA A 6 3.070 3.813 4.868 1.00 0.00 H new HETATM 0 H ABA A 6 2.048 4.653 2.294 1.00 0.00 H new HETATM 117 N SAR A 7 0.906 5.435 4.606 1.00 0.00 N HETATM 118 CA SAR A 7 0.165 5.351 3.308 1.00 0.00 C HETATM 119 C SAR A 7 -1.275 5.839 3.496 1.00 0.00 C HETATM 120 O SAR A 7 -1.594 6.471 4.483 1.00 0.00 O HETATM 121 CN SAR A 7 0.417 4.495 5.656 1.00 0.00 C HETATM 0 HN3 SAR A 7 -0.630 4.705 5.874 1.00 0.00 H new HETATM 0 HN2 SAR A 7 0.515 3.469 5.300 1.00 0.00 H new HETATM 0 HN1 SAR A 7 1.009 4.622 6.562 1.00 0.00 H new HETATM 0 HA3 SAR A 7 0.667 5.956 2.553 1.00 0.00 H new HETATM 0 HA2 SAR A 7 0.165 4.323 2.945 1.00 0.00 H new HETATM 127 N MLE A 8 -2.115 5.533 2.535 1.00 0.00 N HETATM 128 CN MLE A 8 -1.969 6.110 1.157 1.00 0.00 C HETATM 129 CA MLE A 8 -3.107 4.416 2.738 1.00 0.00 C HETATM 130 CB MLE A 8 -4.471 4.767 2.066 1.00 0.00 C HETATM 131 CG MLE A 8 -5.263 5.945 2.794 1.00 0.00 C HETATM 132 CD1 MLE A 8 -6.364 5.366 3.693 1.00 0.00 C HETATM 133 CD2 MLE A 8 -4.378 6.856 3.662 1.00 0.00 C HETATM 134 C MLE A 8 -2.569 3.116 2.119 1.00 0.00 C HETATM 135 O MLE A 8 -2.329 3.034 0.932 1.00 0.00 O HETATM 0 HD23 MLE A 8 -3.899 6.263 4.441 1.00 0.00 H new HETATM 0 HD22 MLE A 8 -3.614 7.321 3.039 1.00 0.00 H new HETATM 0 HD21 MLE A 8 -4.993 7.630 4.121 1.00 0.00 H new HETATM 0 HD13 MLE A 8 -7.062 4.788 3.087 1.00 0.00 H new HETATM 0 HD12 MLE A 8 -5.915 4.719 4.447 1.00 0.00 H new HETATM 0 HD11 MLE A 8 -6.898 6.179 4.185 1.00 0.00 H new HETATM 0 HN3 MLE A 8 -1.656 5.327 0.466 1.00 0.00 H new HETATM 0 HN2 MLE A 8 -2.925 6.520 0.831 1.00 0.00 H new HETATM 0 HN1 MLE A 8 -1.220 6.902 1.172 1.00 0.00 H new HETATM 0 HG MLE A 8 -5.675 6.553 1.988 1.00 0.00 H new HETATM 0 HB3 MLE A 8 -4.292 5.049 1.028 1.00 0.00 H new HETATM 0 HB2 MLE A 8 -5.098 3.875 2.051 1.00 0.00 H new HETATM 0 HA MLE A 8 -3.255 4.283 3.810 1.00 0.00 H new ATOM 149 N VAL A 9 -2.391 2.117 2.943 1.00 0.00 N ATOM 150 CA VAL A 9 -1.858 0.816 2.429 1.00 0.00 C ATOM 151 C VAL A 9 -3.005 0.025 1.757 1.00 0.00 C ATOM 152 O VAL A 9 -3.957 -0.334 2.421 1.00 0.00 O ATOM 153 CB VAL A 9 -1.272 0.018 3.624 1.00 0.00 C ATOM 154 CG1 VAL A 9 -0.746 -1.359 3.165 1.00 0.00 C ATOM 155 CG2 VAL A 9 -0.103 0.817 4.213 1.00 0.00 C ATOM 0 H VAL A 9 -2.589 2.142 3.943 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.075 0.986 1.690 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.057 -0.137 4.364 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.341 -1.898 4.022 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.563 -1.933 2.728 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.038 -1.219 2.420 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.323 0.272 5.055 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.662 0.960 3.449 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.461 1.788 4.554 1.00 0.00 H new HETATM 165 N MLE A 10 -2.920 -0.241 0.472 1.00 0.00 N HETATM 166 CN MLE A 10 -1.626 -0.602 -0.204 1.00 0.00 C HETATM 167 CA MLE A 10 -4.166 -0.640 -0.285 1.00 0.00 C HETATM 168 CB MLE A 10 -4.173 0.053 -1.657 1.00 0.00 C HETATM 169 CG MLE A 10 -3.915 1.558 -1.476 1.00 0.00 C HETATM 170 CD1 MLE A 10 -3.769 2.186 -2.863 1.00 0.00 C HETATM 171 CD2 MLE A 10 -5.106 2.202 -0.754 1.00 0.00 C HETATM 172 C MLE A 10 -4.202 -2.155 -0.483 1.00 0.00 C HETATM 173 O MLE A 10 -3.427 -2.891 0.096 1.00 0.00 O HETATM 0 HD23 MLE A 10 -6.011 2.059 -1.345 1.00 0.00 H new HETATM 0 HD22 MLE A 10 -5.234 1.737 0.223 1.00 0.00 H new HETATM 0 HD21 MLE A 10 -4.921 3.269 -0.627 1.00 0.00 H new HETATM 0 HD13 MLE A 10 -2.933 1.722 -3.386 1.00 0.00 H new HETATM 0 HD12 MLE A 10 -4.685 2.028 -3.432 1.00 0.00 H new HETATM 0 HD11 MLE A 10 -3.585 3.255 -2.761 1.00 0.00 H new HETATM 0 HN3 MLE A 10 -1.576 -1.682 -0.341 1.00 0.00 H new HETATM 0 HN2 MLE A 10 -1.573 -0.110 -1.175 1.00 0.00 H new HETATM 0 HN1 MLE A 10 -0.789 -0.276 0.414 1.00 0.00 H new HETATM 0 HG MLE A 10 -3.012 1.716 -0.886 1.00 0.00 H new HETATM 0 HB3 MLE A 10 -3.408 -0.383 -2.300 1.00 0.00 H new HETATM 0 HB2 MLE A 10 -5.132 -0.105 -2.151 1.00 0.00 H new HETATM 0 HA MLE A 10 -5.042 -0.336 0.288 1.00 0.00 H new ATOM 187 N ALA A 11 -5.116 -2.578 -1.308 1.00 0.00 N ATOM 188 CA ALA A 11 -5.010 -3.949 -1.888 1.00 0.00 C ATOM 189 C ALA A 11 -3.841 -4.058 -2.876 1.00 0.00 C ATOM 190 O ALA A 11 -3.206 -3.081 -3.216 1.00 0.00 O ATOM 191 CB ALA A 11 -6.321 -4.279 -2.601 1.00 0.00 C ATOM 0 H ALA A 11 -5.929 -2.039 -1.606 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.823 -4.656 -1.080 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.260 -5.279 -3.031 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.143 -4.241 -1.887 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.496 -3.553 -3.395 1.00 0.00 H new TER 197 ALA A 11