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 112:sc= 0.923 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 -3.519 -5.115 -3.362 1.00 0.00 N HETATM 2 CA DAL A 1 -2.159 -5.511 -3.842 1.00 0.00 C HETATM 3 CB DAL A 1 -2.332 -6.693 -4.818 1.00 0.00 C HETATM 4 C DAL A 1 -1.306 -5.901 -2.624 1.00 0.00 C HETATM 5 O DAL A 1 -1.875 -6.262 -1.612 1.00 0.00 O HETATM 0 HB3 DAL A 1 -2.808 -7.526 -4.300 1.00 0.00 H new HETATM 0 HB2 DAL A 1 -2.955 -6.384 -5.657 1.00 0.00 H new HETATM 0 HB1 DAL A 1 -1.355 -7.006 -5.187 1.00 0.00 H new HETATM 0 HA DAL A 1 -1.655 -4.696 -4.361 1.00 0.00 H new HETATM 0 H DAL A 1 -4.343 -5.616 -3.695 1.00 0.00 H new HETATM 11 N MLE A 2 0.009 -5.837 -2.702 1.00 0.00 N HETATM 12 CN MLE A 2 0.756 -5.816 -4.014 1.00 0.00 C HETATM 13 CA MLE A 2 0.830 -6.218 -1.480 1.00 0.00 C HETATM 14 CB MLE A 2 1.498 -7.599 -1.690 1.00 0.00 C HETATM 15 CG MLE A 2 0.452 -8.633 -2.165 1.00 0.00 C HETATM 16 CD1 MLE A 2 1.186 -9.868 -2.697 1.00 0.00 C HETATM 17 CD2 MLE A 2 -0.421 -9.065 -0.980 1.00 0.00 C HETATM 18 C MLE A 2 1.927 -5.200 -1.172 1.00 0.00 C HETATM 19 O MLE A 2 3.045 -5.576 -0.878 1.00 0.00 O HETATM 0 HD23 MLE A 2 0.207 -9.513 -0.210 1.00 0.00 H new HETATM 0 HD22 MLE A 2 -0.933 -8.195 -0.569 1.00 0.00 H new HETATM 0 HD21 MLE A 2 -1.158 -9.794 -1.318 1.00 0.00 H new HETATM 0 HD13 MLE A 2 1.826 -9.580 -3.531 1.00 0.00 H new HETATM 0 HD12 MLE A 2 1.797 -10.298 -1.903 1.00 0.00 H new HETATM 0 HD11 MLE A 2 0.459 -10.606 -3.036 1.00 0.00 H new HETATM 0 HN3 MLE A 2 1.571 -5.094 -3.957 1.00 0.00 H new HETATM 0 HN2 MLE A 2 1.163 -6.807 -4.217 1.00 0.00 H new HETATM 0 HN1 MLE A 2 0.075 -5.532 -4.816 1.00 0.00 H new HETATM 0 HG MLE A 2 -0.170 -8.189 -2.942 1.00 0.00 H new HETATM 0 HB3 MLE A 2 2.298 -7.516 -2.426 1.00 0.00 H new HETATM 0 HB2 MLE A 2 1.955 -7.935 -0.759 1.00 0.00 H new HETATM 0 HA MLE A 2 0.136 -6.246 -0.640 1.00 0.00 H new HETATM 33 N MLE A 3 1.611 -3.930 -1.238 1.00 0.00 N HETATM 34 CN MLE A 3 0.320 -3.389 -0.704 1.00 0.00 C HETATM 35 CA MLE A 3 2.695 -2.948 -1.614 1.00 0.00 C HETATM 36 CB MLE A 3 2.054 -1.615 -2.166 1.00 0.00 C HETATM 37 CG MLE A 3 1.468 -1.957 -3.567 1.00 0.00 C HETATM 38 CD1 MLE A 3 0.360 -0.975 -3.935 1.00 0.00 C HETATM 39 CD2 MLE A 3 2.593 -1.962 -4.640 1.00 0.00 C HETATM 40 C MLE A 3 3.591 -2.626 -0.438 1.00 0.00 C HETATM 41 O MLE A 3 3.433 -3.182 0.631 1.00 0.00 O HETATM 0 HD23 MLE A 3 3.060 -0.978 -4.682 1.00 0.00 H new HETATM 0 HD22 MLE A 3 3.343 -2.709 -4.378 1.00 0.00 H new HETATM 0 HD21 MLE A 3 2.166 -2.203 -5.614 1.00 0.00 H new HETATM 0 HD13 MLE A 3 -0.437 -1.032 -3.194 1.00 0.00 H new HETATM 0 HD12 MLE A 3 0.764 0.037 -3.957 1.00 0.00 H new HETATM 0 HD11 MLE A 3 -0.039 -1.228 -4.917 1.00 0.00 H new HETATM 0 HN3 MLE A 3 0.512 -2.821 0.206 1.00 0.00 H new HETATM 0 HN2 MLE A 3 -0.137 -2.737 -1.449 1.00 0.00 H new HETATM 0 HN1 MLE A 3 -0.356 -4.215 -0.480 1.00 0.00 H new HETATM 0 HG MLE A 3 1.034 -2.956 -3.531 1.00 0.00 H new HETATM 0 HB3 MLE A 3 1.274 -1.253 -1.496 1.00 0.00 H new HETATM 0 HB2 MLE A 3 2.802 -0.826 -2.240 1.00 0.00 H new HETATM 0 HA MLE A 3 3.304 -3.414 -2.389 1.00 0.00 H new HETATM 55 N MVA A 4 4.528 -1.731 -0.638 1.00 0.00 N HETATM 56 CN MVA A 4 5.351 -1.496 -1.885 1.00 0.00 C HETATM 57 CA MVA A 4 5.030 -0.930 0.546 1.00 0.00 C HETATM 58 CB MVA A 4 6.545 -1.170 0.728 1.00 0.00 C HETATM 59 CG1 MVA A 4 7.010 -0.437 1.994 1.00 0.00 C HETATM 60 CG2 MVA A 4 6.791 -2.681 0.914 1.00 0.00 C HETATM 61 C MVA A 4 4.776 0.568 0.317 1.00 0.00 C HETATM 62 O MVA A 4 5.650 1.246 -0.186 1.00 0.00 O HETATM 0 HG23 MVA A 4 6.254 -3.031 1.795 1.00 0.00 H new HETATM 0 HG22 MVA A 4 6.436 -3.218 0.035 1.00 0.00 H new HETATM 0 HG21 MVA A 4 7.858 -2.863 1.043 1.00 0.00 H new HETATM 0 HG13 MVA A 4 6.814 0.630 1.889 1.00 0.00 H new HETATM 0 HG12 MVA A 4 6.468 -0.822 2.857 1.00 0.00 H new HETATM 0 HG11 MVA A 4 8.079 -0.598 2.136 1.00 0.00 H new HETATM 0 HN3 MVA A 4 5.312 -0.440 -2.153 1.00 0.00 H new HETATM 0 HN2 MVA A 4 6.385 -1.785 -1.698 1.00 0.00 H new HETATM 0 HN1 MVA A 4 4.950 -2.093 -2.704 1.00 0.00 H new HETATM 0 HB MVA A 4 7.090 -0.805 -0.142 1.00 0.00 H new HETATM 0 HA MVA A 4 4.497 -1.250 1.441 1.00 0.00 H new HETATM 74 N BMT A 5 3.615 1.088 0.673 1.00 0.00 N HETATM 75 CN BMT A 5 2.478 0.279 1.229 1.00 0.00 C HETATM 76 CA BMT A 5 3.509 2.586 0.885 1.00 0.00 C HETATM 77 C BMT A 5 3.174 2.929 2.342 1.00 0.00 C HETATM 78 O BMT A 5 2.500 2.189 3.030 1.00 0.00 O HETATM 79 CB BMT A 5 2.398 3.199 -0.041 1.00 0.00 C HETATM 80 OG1 BMT A 5 1.170 3.097 0.670 1.00 0.00 O HETATM 81 CG2 BMT A 5 2.123 2.375 -1.323 1.00 0.00 C HETATM 82 CD1 BMT A 5 3.310 2.481 -2.277 1.00 0.00 C HETATM 83 CD2 BMT A 5 0.848 2.904 -2.024 1.00 0.00 C HETATM 84 CE BMT A 5 0.868 4.430 -2.146 1.00 0.00 C HETATM 85 CZ BMT A 5 -0.071 5.219 -1.511 1.00 0.00 C HETATM 86 CH BMT A 5 -0.054 6.744 -1.631 1.00 0.00 C HETATM 0 HD23 BMT A 5 0.766 2.460 -3.016 1.00 0.00 H new HETATM 0 HD22 BMT A 5 -0.033 2.594 -1.462 1.00 0.00 H new HETATM 0 HD13 BMT A 5 3.466 3.525 -2.549 1.00 0.00 H new HETATM 0 HD12 BMT A 5 4.205 2.095 -1.789 1.00 0.00 H new HETATM 0 HD11 BMT A 5 3.108 1.898 -3.176 1.00 0.00 H new HETATM 0 HZ BMT A 5 -0.844 4.743 -0.909 1.00 0.00 H new HETATM 0 HN3 BMT A 5 2.413 0.435 2.306 1.00 0.00 H new HETATM 0 HN2 BMT A 5 1.545 0.592 0.760 1.00 0.00 H new HETATM 0 HN1 BMT A 5 2.650 -0.778 1.025 1.00 0.00 H new HETATM 0 HH3 BMT A 5 0.891 7.129 -1.247 1.00 0.00 H new HETATM 0 HH2 BMT A 5 -0.162 7.028 -2.678 1.00 0.00 H new HETATM 0 HH1 BMT A 5 -0.878 7.164 -1.054 1.00 0.00 H new HETATM 0 HG2 BMT A 5 1.977 1.331 -1.046 1.00 0.00 H new HETATM 0 HG1 BMT A 5 0.858 3.993 0.915 1.00 0.00 H new HETATM 0 HE BMT A 5 1.642 4.905 -2.749 1.00 0.00 H new HETATM 0 HB BMT A 5 2.734 4.202 -0.305 1.00 0.00 H new HETATM 0 HA BMT A 5 4.481 3.011 0.634 1.00 0.00 H new HETATM 104 N ABA A 6 3.666 4.060 2.773 1.00 0.00 N HETATM 105 CA ABA A 6 2.811 5.011 3.545 1.00 0.00 C HETATM 106 C ABA A 6 1.397 5.115 2.947 1.00 0.00 C HETATM 107 O ABA A 6 1.241 5.205 1.746 1.00 0.00 O HETATM 108 CB ABA A 6 3.482 6.389 3.534 1.00 0.00 C HETATM 109 CG ABA A 6 4.996 6.210 3.703 1.00 0.00 C HETATM 0 HN2 ABA A 6 4.631 3.894 3.059 1.00 0.00 H new HETATM 0 HG3 ABA A 6 5.385 5.606 2.883 1.00 0.00 H new HETATM 0 HG2 ABA A 6 5.200 5.710 4.650 1.00 0.00 H new HETATM 0 HG1 ABA A 6 5.481 7.186 3.696 1.00 0.00 H new HETATM 0 HB3 ABA A 6 3.084 7.008 4.338 1.00 0.00 H new HETATM 0 HB2 ABA A 6 3.266 6.905 2.598 1.00 0.00 H new HETATM 0 HA ABA A 6 2.709 4.642 4.566 1.00 0.00 H new HETATM 117 N SAR A 7 0.392 5.106 3.790 1.00 0.00 N HETATM 118 CA SAR A 7 -0.352 6.371 4.116 1.00 0.00 C HETATM 119 C SAR A 7 -1.875 6.151 4.136 1.00 0.00 C HETATM 120 O SAR A 7 -2.534 6.585 5.059 1.00 0.00 O HETATM 121 CN SAR A 7 0.220 4.118 4.896 1.00 0.00 C HETATM 0 HN3 SAR A 7 0.612 4.537 5.823 1.00 0.00 H new HETATM 0 HN2 SAR A 7 -0.839 3.891 5.020 1.00 0.00 H new HETATM 0 HN1 SAR A 7 0.761 3.203 4.654 1.00 0.00 H new HETATM 0 HA3 SAR A 7 -0.026 6.744 5.087 1.00 0.00 H new HETATM 0 HA2 SAR A 7 -0.105 7.137 3.381 1.00 0.00 H new HETATM 127 N MLE A 8 -2.410 5.490 3.134 1.00 0.00 N HETATM 128 CN MLE A 8 -2.282 5.920 1.706 1.00 0.00 C HETATM 129 CA MLE A 8 -3.041 4.139 3.363 1.00 0.00 C HETATM 130 CB MLE A 8 -4.350 3.959 2.520 1.00 0.00 C HETATM 131 CG MLE A 8 -5.571 4.858 3.005 1.00 0.00 C HETATM 132 CD1 MLE A 8 -6.535 4.026 3.864 1.00 0.00 C HETATM 133 CD2 MLE A 8 -5.149 6.070 3.837 1.00 0.00 C HETATM 134 C MLE A 8 -2.042 3.059 2.927 1.00 0.00 C HETATM 135 O MLE A 8 -0.983 3.356 2.411 1.00 0.00 O HETATM 0 HD23 MLE A 8 -4.620 5.733 4.728 1.00 0.00 H new HETATM 0 HD22 MLE A 8 -4.492 6.707 3.245 1.00 0.00 H new HETATM 0 HD21 MLE A 8 -6.033 6.635 4.132 1.00 0.00 H new HETATM 0 HD13 MLE A 8 -6.918 3.192 3.276 1.00 0.00 H new HETATM 0 HD12 MLE A 8 -6.006 3.643 4.737 1.00 0.00 H new HETATM 0 HD11 MLE A 8 -7.366 4.652 4.189 1.00 0.00 H new HETATM 0 HN3 MLE A 8 -1.666 5.203 1.164 1.00 0.00 H new HETATM 0 HN2 MLE A 8 -3.271 5.967 1.250 1.00 0.00 H new HETATM 0 HN1 MLE A 8 -1.816 6.904 1.663 1.00 0.00 H new HETATM 0 HG MLE A 8 -6.046 5.217 2.092 1.00 0.00 H new HETATM 0 HB3 MLE A 8 -4.132 4.194 1.478 1.00 0.00 H new HETATM 0 HB2 MLE A 8 -4.649 2.911 2.555 1.00 0.00 H new HETATM 0 HA MLE A 8 -3.295 4.056 4.420 1.00 0.00 H new ATOM 149 N VAL A 9 -2.411 1.822 3.151 1.00 0.00 N ATOM 150 CA VAL A 9 -1.810 0.661 2.404 1.00 0.00 C ATOM 151 C VAL A 9 -2.925 -0.045 1.604 1.00 0.00 C ATOM 152 O VAL A 9 -3.830 -0.595 2.200 1.00 0.00 O ATOM 153 CB VAL A 9 -1.191 -0.311 3.430 1.00 0.00 C ATOM 154 CG1 VAL A 9 -0.576 -1.526 2.729 1.00 0.00 C ATOM 155 CG2 VAL A 9 -0.072 0.424 4.155 1.00 0.00 C ATOM 0 H VAL A 9 -3.120 1.557 3.835 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.037 1.000 1.714 1.00 0.00 H new ATOM 0 HB VAL A 9 -1.969 -0.649 4.114 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.146 -2.196 3.473 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.349 -2.053 2.169 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.205 -1.195 2.045 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.385 -0.241 4.888 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.681 0.742 3.434 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.480 1.298 4.662 1.00 0.00 H new HETATM 165 N MLE A 10 -2.876 -0.039 0.288 1.00 0.00 N HETATM 166 CN MLE A 10 -1.583 -0.267 -0.454 1.00 0.00 C HETATM 167 CA MLE A 10 -4.127 -0.420 -0.473 1.00 0.00 C HETATM 168 CB MLE A 10 -4.215 0.377 -1.789 1.00 0.00 C HETATM 169 CG MLE A 10 -4.008 1.872 -1.501 1.00 0.00 C HETATM 170 CD1 MLE A 10 -3.956 2.609 -2.839 1.00 0.00 C HETATM 171 CD2 MLE A 10 -5.187 2.405 -0.675 1.00 0.00 C HETATM 172 C MLE A 10 -4.083 -1.915 -0.801 1.00 0.00 C HETATM 173 O MLE A 10 -3.149 -2.606 -0.446 1.00 0.00 O HETATM 0 HD23 MLE A 10 -6.113 2.269 -1.233 1.00 0.00 H new HETATM 0 HD22 MLE A 10 -5.247 1.860 0.267 1.00 0.00 H new HETATM 0 HD21 MLE A 10 -5.039 3.466 -0.472 1.00 0.00 H new HETATM 0 HD13 MLE A 10 -3.129 2.223 -3.435 1.00 0.00 H new HETATM 0 HD12 MLE A 10 -4.892 2.456 -3.375 1.00 0.00 H new HETATM 0 HD11 MLE A 10 -3.809 3.675 -2.662 1.00 0.00 H new HETATM 0 HN3 MLE A 10 -1.487 -1.324 -0.702 1.00 0.00 H new HETATM 0 HN2 MLE A 10 -1.581 0.322 -1.371 1.00 0.00 H new HETATM 0 HN1 MLE A 10 -0.745 0.036 0.174 1.00 0.00 H new HETATM 0 HG MLE A 10 -3.084 2.025 -0.943 1.00 0.00 H new HETATM 0 HB3 MLE A 10 -3.460 0.024 -2.491 1.00 0.00 H new HETATM 0 HB2 MLE A 10 -5.186 0.218 -2.258 1.00 0.00 H new HETATM 0 HA MLE A 10 -4.997 -0.194 0.143 1.00 0.00 H new ATOM 187 N ALA A 11 -5.098 -2.384 -1.474 1.00 0.00 N ATOM 188 CA ALA A 11 -5.016 -3.750 -2.068 1.00 0.00 C ATOM 189 C ALA A 11 -3.725 -3.921 -2.872 1.00 0.00 C ATOM 190 O ALA A 11 -2.956 -2.994 -3.032 1.00 0.00 O ATOM 191 CB ALA A 11 -6.224 -3.965 -2.979 1.00 0.00 C ATOM 0 H ALA A 11 -5.973 -1.886 -1.638 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.014 -4.487 -1.265 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.175 -4.961 -3.419 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.140 -3.870 -2.396 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.219 -3.217 -3.772 1.00 0.00 H new TER 197 ALA A 11