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 118:sc= -0.158 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 -3.504 -5.099 -3.390 1.00 0.00 N HETATM 2 CA DAL A 1 -2.125 -5.498 -3.800 1.00 0.00 C HETATM 3 CB DAL A 1 -2.249 -6.736 -4.723 1.00 0.00 C HETATM 4 C DAL A 1 -1.297 -5.804 -2.541 1.00 0.00 C HETATM 5 O DAL A 1 -1.885 -6.061 -1.509 1.00 0.00 O HETATM 0 HB3 DAL A 1 -2.733 -7.548 -4.180 1.00 0.00 H new HETATM 0 HB2 DAL A 1 -2.845 -6.479 -5.598 1.00 0.00 H new HETATM 0 HB1 DAL A 1 -1.256 -7.054 -5.041 1.00 0.00 H new HETATM 0 HA DAL A 1 -1.617 -4.701 -4.343 1.00 0.00 H new HETATM 0 H DAL A 1 -4.309 -5.628 -3.725 1.00 0.00 H new HETATM 11 N MLE A 2 0.021 -5.781 -2.612 1.00 0.00 N HETATM 12 CN MLE A 2 0.770 -5.815 -3.921 1.00 0.00 C HETATM 13 CA MLE A 2 0.828 -6.144 -1.375 1.00 0.00 C HETATM 14 CB MLE A 2 1.459 -7.553 -1.549 1.00 0.00 C HETATM 15 CG MLE A 2 0.384 -8.571 -2.003 1.00 0.00 C HETATM 16 CD1 MLE A 2 1.087 -9.838 -2.504 1.00 0.00 C HETATM 17 CD2 MLE A 2 -0.514 -8.951 -0.816 1.00 0.00 C HETATM 18 C MLE A 2 1.953 -5.137 -1.081 1.00 0.00 C HETATM 19 O MLE A 2 3.091 -5.531 -0.919 1.00 0.00 O HETATM 0 HD23 MLE A 2 0.093 -9.398 -0.029 1.00 0.00 H new HETATM 0 HD22 MLE A 2 -1.006 -8.058 -0.431 1.00 0.00 H new HETATM 0 HD21 MLE A 2 -1.267 -9.667 -1.144 1.00 0.00 H new HETATM 0 HD13 MLE A 2 1.736 -9.586 -3.343 1.00 0.00 H new HETATM 0 HD12 MLE A 2 1.684 -10.265 -1.699 1.00 0.00 H new HETATM 0 HD11 MLE A 2 0.341 -10.564 -2.827 1.00 0.00 H new HETATM 0 HN3 MLE A 2 1.601 -5.110 -3.883 1.00 0.00 H new HETATM 0 HN2 MLE A 2 1.155 -6.820 -4.094 1.00 0.00 H new HETATM 0 HN1 MLE A 2 0.097 -5.539 -4.733 1.00 0.00 H new HETATM 0 HG MLE A 2 -0.223 -8.126 -2.792 1.00 0.00 H new HETATM 0 HB3 MLE A 2 2.263 -7.511 -2.284 1.00 0.00 H new HETATM 0 HB2 MLE A 2 1.904 -7.878 -0.609 1.00 0.00 H new HETATM 0 HA MLE A 2 0.134 -6.128 -0.535 1.00 0.00 H new HETATM 33 N MLE A 3 1.643 -3.860 -1.011 1.00 0.00 N HETATM 34 CN MLE A 3 0.363 -3.336 -0.429 1.00 0.00 C HETATM 35 CA MLE A 3 2.672 -2.828 -1.439 1.00 0.00 C HETATM 36 CB MLE A 3 1.955 -1.558 -2.039 1.00 0.00 C HETATM 37 CG MLE A 3 1.377 -1.980 -3.424 1.00 0.00 C HETATM 38 CD1 MLE A 3 0.200 -1.078 -3.799 1.00 0.00 C HETATM 39 CD2 MLE A 3 2.489 -1.936 -4.509 1.00 0.00 C HETATM 40 C MLE A 3 3.581 -2.388 -0.304 1.00 0.00 C HETATM 41 O MLE A 3 3.514 -2.919 0.786 1.00 0.00 O HETATM 0 HD23 MLE A 3 2.885 -0.923 -4.583 1.00 0.00 H new HETATM 0 HD22 MLE A 3 3.292 -2.621 -4.235 1.00 0.00 H new HETATM 0 HD21 MLE A 3 2.071 -2.233 -5.471 1.00 0.00 H new HETATM 0 HD13 MLE A 3 -0.581 -1.166 -3.044 1.00 0.00 H new HETATM 0 HD12 MLE A 3 0.538 -0.043 -3.853 1.00 0.00 H new HETATM 0 HD11 MLE A 3 -0.196 -1.381 -4.768 1.00 0.00 H new HETATM 0 HN3 MLE A 3 0.582 -2.750 0.464 1.00 0.00 H new HETATM 0 HN2 MLE A 3 -0.139 -2.705 -1.163 1.00 0.00 H new HETATM 0 HN1 MLE A 3 -0.285 -4.171 -0.164 1.00 0.00 H new HETATM 0 HG MLE A 3 1.012 -3.005 -3.361 1.00 0.00 H new HETATM 0 HB3 MLE A 3 1.160 -1.214 -1.377 1.00 0.00 H new HETATM 0 HB2 MLE A 3 2.658 -0.733 -2.149 1.00 0.00 H new HETATM 0 HA MLE A 3 3.293 -3.311 -2.193 1.00 0.00 H new HETATM 55 N MVA A 4 4.425 -1.418 -0.570 1.00 0.00 N HETATM 56 CN MVA A 4 5.245 -1.226 -1.826 1.00 0.00 C HETATM 57 CA MVA A 4 4.905 -0.533 0.565 1.00 0.00 C HETATM 58 CB MVA A 4 6.421 -0.720 0.769 1.00 0.00 C HETATM 59 CG1 MVA A 4 6.855 0.100 1.995 1.00 0.00 C HETATM 60 CG2 MVA A 4 6.708 -2.207 1.041 1.00 0.00 C HETATM 61 C MVA A 4 4.627 0.943 0.250 1.00 0.00 C HETATM 62 O MVA A 4 5.497 1.619 -0.264 1.00 0.00 O HETATM 0 HG23 MVA A 4 6.174 -2.523 1.937 1.00 0.00 H new HETATM 0 HG22 MVA A 4 6.375 -2.803 0.192 1.00 0.00 H new HETATM 0 HG21 MVA A 4 7.779 -2.350 1.187 1.00 0.00 H new HETATM 0 HG13 MVA A 4 6.630 1.153 1.826 1.00 0.00 H new HETATM 0 HG12 MVA A 4 6.316 -0.249 2.876 1.00 0.00 H new HETATM 0 HG11 MVA A 4 7.927 -0.022 2.153 1.00 0.00 H new HETATM 0 HN3 MVA A 4 5.174 -0.188 -2.152 1.00 0.00 H new HETATM 0 HN2 MVA A 4 6.287 -1.472 -1.621 1.00 0.00 H new HETATM 0 HN1 MVA A 4 4.866 -1.879 -2.612 1.00 0.00 H new HETATM 0 HB MVA A 4 6.963 -0.392 -0.118 1.00 0.00 H new HETATM 0 HA MVA A 4 4.369 -0.817 1.471 1.00 0.00 H new HETATM 74 N BMT A 5 3.446 1.441 0.551 1.00 0.00 N HETATM 75 CN BMT A 5 2.307 0.641 1.112 1.00 0.00 C HETATM 76 CA BMT A 5 3.270 2.938 0.678 1.00 0.00 C HETATM 77 C BMT A 5 2.834 3.312 2.100 1.00 0.00 C HETATM 78 O BMT A 5 1.903 2.752 2.642 1.00 0.00 O HETATM 79 CB BMT A 5 2.196 3.448 -0.345 1.00 0.00 C HETATM 80 OG1 BMT A 5 0.935 3.362 0.306 1.00 0.00 O HETATM 81 CG2 BMT A 5 2.028 2.541 -1.593 1.00 0.00 C HETATM 82 CD1 BMT A 5 3.236 2.717 -2.516 1.00 0.00 C HETATM 83 CD2 BMT A 5 0.746 2.927 -2.367 1.00 0.00 C HETATM 84 CE BMT A 5 0.643 4.445 -2.548 1.00 0.00 C HETATM 85 CZ BMT A 5 -0.357 5.176 -1.938 1.00 0.00 C HETATM 86 CH BMT A 5 -0.471 6.692 -2.107 1.00 0.00 C HETATM 0 HD23 BMT A 5 0.747 2.441 -3.343 1.00 0.00 H new HETATM 0 HD22 BMT A 5 -0.130 2.562 -1.830 1.00 0.00 H new HETATM 0 HD13 BMT A 5 3.305 3.758 -2.830 1.00 0.00 H new HETATM 0 HD12 BMT A 5 4.145 2.438 -1.983 1.00 0.00 H new HETATM 0 HD11 BMT A 5 3.119 2.080 -3.393 1.00 0.00 H new HETATM 0 HZ BMT A 5 -1.087 4.657 -1.317 1.00 0.00 H new HETATM 0 HN3 BMT A 5 2.195 0.862 2.174 1.00 0.00 H new HETATM 0 HN2 BMT A 5 1.387 0.901 0.589 1.00 0.00 H new HETATM 0 HN1 BMT A 5 2.510 -0.422 0.982 1.00 0.00 H new HETATM 0 HH3 BMT A 5 0.437 7.169 -1.739 1.00 0.00 H new HETATM 0 HH2 BMT A 5 -0.604 6.932 -3.162 1.00 0.00 H new HETATM 0 HH1 BMT A 5 -1.328 7.058 -1.541 1.00 0.00 H new HETATM 0 HG2 BMT A 5 1.953 1.504 -1.266 1.00 0.00 H new HETATM 0 HG1 BMT A 5 0.545 4.258 0.383 1.00 0.00 H new HETATM 0 HE BMT A 5 1.375 4.959 -3.172 1.00 0.00 H new HETATM 0 HB BMT A 5 2.514 4.442 -0.659 1.00 0.00 H new HETATM 0 HA BMT A 5 4.228 3.411 0.463 1.00 0.00 H new HETATM 104 N ABA A 6 3.531 4.262 2.665 1.00 0.00 N HETATM 105 CA ABA A 6 3.362 4.547 4.119 1.00 0.00 C HETATM 106 C ABA A 6 2.092 5.366 4.360 1.00 0.00 C HETATM 107 O ABA A 6 2.149 6.552 4.616 1.00 0.00 O HETATM 108 CB ABA A 6 4.580 5.327 4.615 1.00 0.00 C HETATM 109 CG ABA A 6 5.844 4.575 4.193 1.00 0.00 C HETATM 0 HG3 ABA A 6 5.873 4.493 3.106 1.00 0.00 H new HETATM 0 HG2 ABA A 6 5.838 3.577 4.632 1.00 0.00 H new HETATM 0 HG1 ABA A 6 6.723 5.118 4.539 1.00 0.00 H new HETATM 0 HB3 ABA A 6 4.546 5.432 5.699 1.00 0.00 H new HETATM 0 HB2 ABA A 6 4.581 6.334 4.197 1.00 0.00 H new HETATM 0 HA ABA A 6 3.274 3.606 4.662 1.00 0.00 H new HETATM 117 N SAR A 7 0.968 4.704 4.270 1.00 0.00 N HETATM 118 CA SAR A 7 0.093 4.818 3.059 1.00 0.00 C HETATM 119 C SAR A 7 -1.147 5.654 3.379 1.00 0.00 C HETATM 120 O SAR A 7 -1.111 6.541 4.208 1.00 0.00 O HETATM 121 CN SAR A 7 0.550 3.811 5.388 1.00 0.00 C HETATM 0 HN3 SAR A 7 -0.412 4.143 5.779 1.00 0.00 H new HETATM 0 HN2 SAR A 7 0.459 2.788 5.022 1.00 0.00 H new HETATM 0 HN1 SAR A 7 1.296 3.848 6.181 1.00 0.00 H new HETATM 0 HA3 SAR A 7 0.649 5.277 2.242 1.00 0.00 H new HETATM 0 HA2 SAR A 7 -0.206 3.825 2.723 1.00 0.00 H new HETATM 127 N MLE A 8 -2.227 5.347 2.699 1.00 0.00 N HETATM 128 CN MLE A 8 -2.495 5.957 1.353 1.00 0.00 C HETATM 129 CA MLE A 8 -3.121 4.229 3.173 1.00 0.00 C HETATM 130 CB MLE A 8 -4.615 4.620 2.980 1.00 0.00 C HETATM 131 CG MLE A 8 -5.102 5.792 3.944 1.00 0.00 C HETATM 132 CD1 MLE A 8 -5.871 5.208 5.139 1.00 0.00 C HETATM 133 CD2 MLE A 8 -3.963 6.668 4.496 1.00 0.00 C HETATM 134 C MLE A 8 -2.839 2.938 2.389 1.00 0.00 C HETATM 135 O MLE A 8 -2.938 2.893 1.180 1.00 0.00 O HETATM 0 HD23 MLE A 8 -3.273 6.049 5.069 1.00 0.00 H new HETATM 0 HD22 MLE A 8 -3.430 7.136 3.668 1.00 0.00 H new HETATM 0 HD21 MLE A 8 -4.379 7.441 5.142 1.00 0.00 H new HETATM 0 HD13 MLE A 8 -6.740 4.657 4.779 1.00 0.00 H new HETATM 0 HD12 MLE A 8 -5.220 4.534 5.696 1.00 0.00 H new HETATM 0 HD11 MLE A 8 -6.199 6.017 5.791 1.00 0.00 H new HETATM 0 HN3 MLE A 8 -2.413 5.190 0.583 1.00 0.00 H new HETATM 0 HN2 MLE A 8 -3.500 6.379 1.338 1.00 0.00 H new HETATM 0 HN1 MLE A 8 -1.767 6.745 1.159 1.00 0.00 H new HETATM 0 HG MLE A 8 -5.736 6.428 3.326 1.00 0.00 H new HETATM 0 HB3 MLE A 8 -4.770 4.925 1.945 1.00 0.00 H new HETATM 0 HB2 MLE A 8 -5.236 3.741 3.150 1.00 0.00 H new HETATM 0 HA MLE A 8 -2.916 4.059 4.230 1.00 0.00 H new ATOM 149 N VAL A 9 -2.491 1.903 3.105 1.00 0.00 N ATOM 150 CA VAL A 9 -1.946 0.692 2.422 1.00 0.00 C ATOM 151 C VAL A 9 -3.093 -0.039 1.686 1.00 0.00 C ATOM 152 O VAL A 9 -4.005 -0.518 2.330 1.00 0.00 O ATOM 153 CB VAL A 9 -1.313 -0.230 3.487 1.00 0.00 C ATOM 154 CG1 VAL A 9 -0.736 -1.495 2.835 1.00 0.00 C ATOM 155 CG2 VAL A 9 -0.159 0.526 4.139 1.00 0.00 C ATOM 0 H VAL A 9 -2.559 1.842 4.121 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.188 0.974 1.692 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.076 -0.514 4.212 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.295 -2.131 3.602 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.533 -2.038 2.327 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.030 -1.215 2.112 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.307 -0.104 4.897 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.579 0.787 3.381 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.537 1.435 4.606 1.00 0.00 H new HETATM 165 N MLE A 10 -3.058 -0.129 0.374 1.00 0.00 N HETATM 166 CN MLE A 10 -1.773 -0.347 -0.380 1.00 0.00 C HETATM 167 CA MLE A 10 -4.314 -0.533 -0.367 1.00 0.00 C HETATM 168 CB MLE A 10 -4.442 0.286 -1.660 1.00 0.00 C HETATM 169 CG MLE A 10 -4.251 1.779 -1.354 1.00 0.00 C HETATM 170 CD1 MLE A 10 -4.438 2.556 -2.658 1.00 0.00 C HETATM 171 CD2 MLE A 10 -5.310 2.234 -0.338 1.00 0.00 C HETATM 172 C MLE A 10 -4.263 -2.022 -0.726 1.00 0.00 C HETATM 173 O MLE A 10 -3.377 -2.742 -0.312 1.00 0.00 O HETATM 0 HD23 MLE A 10 -6.305 2.073 -0.753 1.00 0.00 H new HETATM 0 HD22 MLE A 10 -5.203 1.659 0.582 1.00 0.00 H new HETATM 0 HD21 MLE A 10 -5.174 3.294 -0.121 1.00 0.00 H new HETATM 0 HD13 MLE A 10 -3.700 2.224 -3.388 1.00 0.00 H new HETATM 0 HD12 MLE A 10 -5.440 2.377 -3.048 1.00 0.00 H new HETATM 0 HD11 MLE A 10 -4.307 3.621 -2.469 1.00 0.00 H new HETATM 0 HN3 MLE A 10 -1.666 -1.405 -0.619 1.00 0.00 H new HETATM 0 HN2 MLE A 10 -1.790 0.233 -1.303 1.00 0.00 H new HETATM 0 HN1 MLE A 10 -0.932 -0.027 0.235 1.00 0.00 H new HETATM 0 HG MLE A 10 -3.259 1.957 -0.940 1.00 0.00 H new HETATM 0 HB3 MLE A 10 -3.698 -0.044 -2.385 1.00 0.00 H new HETATM 0 HB2 MLE A 10 -5.421 0.120 -2.110 1.00 0.00 H new HETATM 0 HA MLE A 10 -5.172 -0.344 0.278 1.00 0.00 H new ATOM 187 N ALA A 11 -5.230 -2.440 -1.495 1.00 0.00 N ATOM 188 CA ALA A 11 -5.110 -3.746 -2.210 1.00 0.00 C ATOM 189 C ALA A 11 -3.701 -3.960 -2.780 1.00 0.00 C ATOM 190 O ALA A 11 -2.841 -3.110 -2.661 1.00 0.00 O ATOM 191 CB ALA A 11 -6.132 -3.777 -3.347 1.00 0.00 C ATOM 0 H ALA A 11 -6.100 -1.934 -1.661 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.300 -4.548 -1.496 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.056 -4.726 -3.879 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.136 -3.670 -2.937 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.933 -2.957 -4.037 1.00 0.00 H new TER 197 ALA A 11