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= 0.133 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 -3.380 -5.204 -3.313 1.00 0.00 N HETATM 2 CA DAL A 1 -1.998 -5.561 -3.755 1.00 0.00 C HETATM 3 CB DAL A 1 -2.113 -6.748 -4.760 1.00 0.00 C HETATM 4 C DAL A 1 -1.166 -5.933 -2.514 1.00 0.00 C HETATM 5 O DAL A 1 -1.746 -6.221 -1.486 1.00 0.00 O HETATM 0 HB3 DAL A 1 -2.584 -7.598 -4.267 1.00 0.00 H new HETATM 0 HB2 DAL A 1 -2.717 -6.444 -5.615 1.00 0.00 H new HETATM 0 HB1 DAL A 1 -1.118 -7.033 -5.102 1.00 0.00 H new HETATM 0 HA DAL A 1 -1.499 -4.730 -4.253 1.00 0.00 H new HETATM 0 H DAL A 1 -4.181 -5.721 -3.676 1.00 0.00 H new HETATM 11 N MLE A 2 0.149 -5.928 -2.599 1.00 0.00 N HETATM 12 CN MLE A 2 0.864 -5.837 -3.919 1.00 0.00 C HETATM 13 CA MLE A 2 0.979 -6.171 -1.352 1.00 0.00 C HETATM 14 CB MLE A 2 1.803 -7.488 -1.483 1.00 0.00 C HETATM 15 CG MLE A 2 0.934 -8.615 -2.074 1.00 0.00 C HETATM 16 CD1 MLE A 2 1.844 -9.805 -2.404 1.00 0.00 C HETATM 17 CD2 MLE A 2 -0.090 -9.062 -1.024 1.00 0.00 C HETATM 18 C MLE A 2 1.953 -5.027 -1.087 1.00 0.00 C HETATM 19 O MLE A 2 3.074 -5.261 -0.680 1.00 0.00 O HETATM 0 HD23 MLE A 2 0.432 -9.427 -0.139 1.00 0.00 H new HETATM 0 HD22 MLE A 2 -0.722 -8.217 -0.750 1.00 0.00 H new HETATM 0 HD21 MLE A 2 -0.709 -9.860 -1.436 1.00 0.00 H new HETATM 0 HD13 MLE A 2 2.598 -9.497 -3.128 1.00 0.00 H new HETATM 0 HD12 MLE A 2 2.335 -10.151 -1.494 1.00 0.00 H new HETATM 0 HD11 MLE A 2 1.247 -10.614 -2.824 1.00 0.00 H new HETATM 0 HN3 MLE A 2 1.577 -5.013 -3.890 1.00 0.00 H new HETATM 0 HN2 MLE A 2 1.394 -6.770 -4.111 1.00 0.00 H new HETATM 0 HN1 MLE A 2 0.139 -5.662 -4.714 1.00 0.00 H new HETATM 0 HG MLE A 2 0.421 -8.263 -2.969 1.00 0.00 H new HETATM 0 HB3 MLE A 2 2.671 -7.318 -2.120 1.00 0.00 H new HETATM 0 HB2 MLE A 2 2.179 -7.787 -0.505 1.00 0.00 H new HETATM 0 HA MLE A 2 0.276 -6.245 -0.522 1.00 0.00 H new HETATM 33 N MLE A 3 1.529 -3.809 -1.315 1.00 0.00 N HETATM 34 CN MLE A 3 0.211 -3.363 -0.741 1.00 0.00 C HETATM 35 CA MLE A 3 2.571 -2.814 -1.759 1.00 0.00 C HETATM 36 CB MLE A 3 1.860 -1.475 -2.194 1.00 0.00 C HETATM 37 CG MLE A 3 1.215 -1.755 -3.579 1.00 0.00 C HETATM 38 CD1 MLE A 3 0.138 -0.729 -3.861 1.00 0.00 C HETATM 39 CD2 MLE A 3 2.305 -1.800 -4.699 1.00 0.00 C HETATM 40 C MLE A 3 3.575 -2.556 -0.627 1.00 0.00 C HETATM 41 O MLE A 3 3.490 -3.195 0.402 1.00 0.00 O HETATM 0 HD23 MLE A 3 2.824 -0.842 -4.740 1.00 0.00 H new HETATM 0 HD22 MLE A 3 3.021 -2.592 -4.478 1.00 0.00 H new HETATM 0 HD21 MLE A 3 1.831 -1.997 -5.660 1.00 0.00 H new HETATM 0 HD13 MLE A 3 -0.629 -0.785 -3.089 1.00 0.00 H new HETATM 0 HD12 MLE A 3 0.578 0.268 -3.864 1.00 0.00 H new HETATM 0 HD11 MLE A 3 -0.311 -0.930 -4.834 1.00 0.00 H new HETATM 0 HN3 MLE A 3 0.387 -2.770 0.157 1.00 0.00 H new HETATM 0 HN2 MLE A 3 -0.320 -2.759 -1.476 1.00 0.00 H new HETATM 0 HN1 MLE A 3 -0.390 -4.237 -0.487 1.00 0.00 H new HETATM 0 HG MLE A 3 0.740 -2.736 -3.566 1.00 0.00 H new HETATM 0 HB3 MLE A 3 1.104 -1.181 -1.465 1.00 0.00 H new HETATM 0 HB2 MLE A 3 2.577 -0.657 -2.257 1.00 0.00 H new HETATM 0 HA MLE A 3 3.120 -3.216 -2.610 1.00 0.00 H new HETATM 55 N MVA A 4 4.516 -1.645 -0.788 1.00 0.00 N HETATM 56 CN MVA A 4 5.254 -1.552 -2.105 1.00 0.00 C HETATM 57 CA MVA A 4 4.879 -0.767 0.400 1.00 0.00 C HETATM 58 CB MVA A 4 6.419 -0.793 0.686 1.00 0.00 C HETATM 59 CG1 MVA A 4 6.699 -0.217 2.088 1.00 0.00 C HETATM 60 CG2 MVA A 4 6.938 -2.239 0.658 1.00 0.00 C HETATM 61 C MVA A 4 4.481 0.677 0.085 1.00 0.00 C HETATM 62 O MVA A 4 5.167 1.327 -0.677 1.00 0.00 O HETATM 0 HG23 MVA A 4 6.423 -2.825 1.419 1.00 0.00 H new HETATM 0 HG22 MVA A 4 6.750 -2.674 -0.323 1.00 0.00 H new HETATM 0 HG21 MVA A 4 8.009 -2.245 0.858 1.00 0.00 H new HETATM 0 HG13 MVA A 4 6.341 0.811 2.137 1.00 0.00 H new HETATM 0 HG12 MVA A 4 6.183 -0.817 2.838 1.00 0.00 H new HETATM 0 HG11 MVA A 4 7.771 -0.237 2.282 1.00 0.00 H new HETATM 0 HN3 MVA A 4 5.155 -0.544 -2.507 1.00 0.00 H new HETATM 0 HN2 MVA A 4 6.309 -1.778 -1.948 1.00 0.00 H new HETATM 0 HN1 MVA A 4 4.831 -2.267 -2.810 1.00 0.00 H new HETATM 0 HB MVA A 4 6.919 -0.199 -0.079 1.00 0.00 H new HETATM 0 HA MVA A 4 4.352 -1.147 1.275 1.00 0.00 H new HETATM 74 N BMT A 5 3.406 1.183 0.655 1.00 0.00 N HETATM 75 CN BMT A 5 2.248 0.379 1.179 1.00 0.00 C HETATM 76 CA BMT A 5 3.348 2.669 0.934 1.00 0.00 C HETATM 77 C BMT A 5 3.013 2.943 2.408 1.00 0.00 C HETATM 78 O BMT A 5 3.060 2.061 3.242 1.00 0.00 O HETATM 79 CB BMT A 5 2.267 3.344 0.020 1.00 0.00 C HETATM 80 OG1 BMT A 5 1.039 3.257 0.731 1.00 0.00 O HETATM 81 CG2 BMT A 5 1.971 2.556 -1.298 1.00 0.00 C HETATM 82 CD1 BMT A 5 3.235 2.505 -2.244 1.00 0.00 C HETATM 83 CD2 BMT A 5 0.753 3.210 -2.005 1.00 0.00 C HETATM 84 CE BMT A 5 0.942 4.720 -2.186 1.00 0.00 C HETATM 85 CZ BMT A 5 -0.043 5.617 -1.820 1.00 0.00 C HETATM 86 CH BMT A 5 0.132 7.126 -1.996 1.00 0.00 C HETATM 0 HD23 BMT A 5 0.604 2.743 -2.979 1.00 0.00 H new HETATM 0 HD22 BMT A 5 -0.149 3.024 -1.421 1.00 0.00 H new HETATM 0 HD13 BMT A 5 3.531 3.520 -2.510 1.00 0.00 H new HETATM 0 HD12 BMT A 5 4.057 2.011 -1.726 1.00 0.00 H new HETATM 0 HD11 BMT A 5 2.990 1.949 -3.149 1.00 0.00 H new HETATM 0 HZ BMT A 5 -0.972 5.238 -1.393 1.00 0.00 H new HETATM 0 HN3 BMT A 5 2.192 0.486 2.262 1.00 0.00 H new HETATM 0 HN2 BMT A 5 1.322 0.739 0.730 1.00 0.00 H new HETATM 0 HN1 BMT A 5 2.390 -0.671 0.925 1.00 0.00 H new HETATM 0 HH3 BMT A 5 0.994 7.462 -1.420 1.00 0.00 H new HETATM 0 HH2 BMT A 5 0.289 7.354 -3.050 1.00 0.00 H new HETATM 0 HH1 BMT A 5 -0.763 7.640 -1.644 1.00 0.00 H new HETATM 0 HG2 BMT A 5 1.733 1.521 -1.053 1.00 0.00 H new HETATM 0 HG1 BMT A 5 0.537 4.091 0.620 1.00 0.00 H new HETATM 0 HE BMT A 5 1.873 5.094 -2.612 1.00 0.00 H new HETATM 0 HB BMT A 5 2.632 4.342 -0.221 1.00 0.00 H new HETATM 0 HA BMT A 5 4.329 3.091 0.717 1.00 0.00 H new HETATM 104 N ABA A 6 2.686 4.174 2.700 1.00 0.00 N HETATM 105 CA ABA A 6 3.313 4.861 3.873 1.00 0.00 C HETATM 106 C ABA A 6 2.365 5.953 4.383 1.00 0.00 C HETATM 107 O ABA A 6 2.724 7.111 4.453 1.00 0.00 O HETATM 108 CB ABA A 6 4.660 5.483 3.428 1.00 0.00 C HETATM 109 CG ABA A 6 5.784 4.442 3.543 1.00 0.00 C HETATM 0 HG3 ABA A 6 5.556 3.588 2.905 1.00 0.00 H new HETATM 0 HG2 ABA A 6 5.868 4.110 4.578 1.00 0.00 H new HETATM 0 HG1 ABA A 6 6.727 4.889 3.228 1.00 0.00 H new HETATM 0 HB3 ABA A 6 4.892 6.350 4.047 1.00 0.00 H new HETATM 0 HB2 ABA A 6 4.584 5.836 2.400 1.00 0.00 H new HETATM 0 HA ABA A 6 3.495 4.148 4.677 1.00 0.00 H new HETATM 0 H ABA A 6 1.766 4.465 2.371 1.00 0.00 H new HETATM 117 N SAR A 7 1.167 5.554 4.729 1.00 0.00 N HETATM 118 CA SAR A 7 -0.060 6.055 4.027 1.00 0.00 C HETATM 119 C SAR A 7 -0.773 4.888 3.338 1.00 0.00 C HETATM 120 O SAR A 7 -0.327 3.761 3.413 1.00 0.00 O HETATM 121 CN SAR A 7 1.014 4.469 5.741 1.00 0.00 C HETATM 0 HN3 SAR A 7 0.355 4.807 6.540 1.00 0.00 H new HETATM 0 HN2 SAR A 7 0.585 3.586 5.266 1.00 0.00 H new HETATM 0 HN1 SAR A 7 1.990 4.219 6.157 1.00 0.00 H new HETATM 0 HA3 SAR A 7 -0.730 6.532 4.742 1.00 0.00 H new HETATM 0 HA2 SAR A 7 0.213 6.812 3.292 1.00 0.00 H new HETATM 127 N MLE A 8 -1.868 5.175 2.675 1.00 0.00 N HETATM 128 CN MLE A 8 -1.789 5.692 1.261 1.00 0.00 C HETATM 129 CA MLE A 8 -3.113 4.395 3.004 1.00 0.00 C HETATM 130 CB MLE A 8 -4.399 5.156 2.551 1.00 0.00 C HETATM 131 CG MLE A 8 -4.686 6.488 3.375 1.00 0.00 C HETATM 132 CD1 MLE A 8 -5.742 6.223 4.459 1.00 0.00 C HETATM 133 CD2 MLE A 8 -3.446 7.063 4.072 1.00 0.00 C HETATM 134 C MLE A 8 -3.073 3.045 2.278 1.00 0.00 C HETATM 135 O MLE A 8 -3.363 2.957 1.102 1.00 0.00 O HETATM 0 HD23 MLE A 8 -3.049 6.328 4.772 1.00 0.00 H new HETATM 0 HD22 MLE A 8 -2.687 7.301 3.327 1.00 0.00 H new HETATM 0 HD21 MLE A 8 -3.720 7.969 4.613 1.00 0.00 H new HETATM 0 HD13 MLE A 8 -6.667 5.886 3.991 1.00 0.00 H new HETATM 0 HD12 MLE A 8 -5.379 5.453 5.140 1.00 0.00 H new HETATM 0 HD11 MLE A 8 -5.930 7.141 5.016 1.00 0.00 H new HETATM 0 HN3 MLE A 8 -1.823 4.854 0.565 1.00 0.00 H new HETATM 0 HN2 MLE A 8 -2.631 6.357 1.069 1.00 0.00 H new HETATM 0 HN1 MLE A 8 -0.856 6.239 1.125 1.00 0.00 H new HETATM 0 HG MLE A 8 -5.031 7.214 2.639 1.00 0.00 H new HETATM 0 HB3 MLE A 8 -4.307 5.407 1.494 1.00 0.00 H new HETATM 0 HB2 MLE A 8 -5.256 4.490 2.647 1.00 0.00 H new HETATM 0 HA MLE A 8 -3.145 4.257 4.085 1.00 0.00 H new ATOM 149 N VAL A 9 -2.715 2.020 3.004 1.00 0.00 N ATOM 150 CA VAL A 9 -2.112 0.820 2.350 1.00 0.00 C ATOM 151 C VAL A 9 -3.217 0.016 1.627 1.00 0.00 C ATOM 152 O VAL A 9 -4.122 -0.476 2.272 1.00 0.00 O ATOM 153 CB VAL A 9 -1.437 -0.036 3.451 1.00 0.00 C ATOM 154 CG1 VAL A 9 -0.820 -1.313 2.858 1.00 0.00 C ATOM 155 CG2 VAL A 9 -0.311 0.795 4.069 1.00 0.00 C ATOM 0 H VAL A 9 -2.813 1.960 4.018 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.369 1.113 1.609 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.186 -0.319 4.190 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.353 -1.895 3.653 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.601 -1.908 2.384 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.068 -1.043 2.116 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.183 0.216 4.849 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.413 1.057 3.298 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.726 1.706 4.501 1.00 0.00 H new HETATM 165 N MLE A 10 -3.152 -0.119 0.319 1.00 0.00 N HETATM 166 CN MLE A 10 -1.849 -0.330 -0.405 1.00 0.00 C HETATM 167 CA MLE A 10 -4.380 -0.576 -0.436 1.00 0.00 C HETATM 168 CB MLE A 10 -4.484 0.187 -1.767 1.00 0.00 C HETATM 169 CG MLE A 10 -4.343 1.697 -1.519 1.00 0.00 C HETATM 170 CD1 MLE A 10 -4.367 2.408 -2.874 1.00 0.00 C HETATM 171 CD2 MLE A 10 -5.525 2.188 -0.673 1.00 0.00 C HETATM 172 C MLE A 10 -4.294 -2.080 -0.725 1.00 0.00 C HETATM 173 O MLE A 10 -3.420 -2.767 -0.235 1.00 0.00 O HETATM 0 HD23 MLE A 10 -6.457 1.992 -1.202 1.00 0.00 H new HETATM 0 HD22 MLE A 10 -5.532 1.662 0.282 1.00 0.00 H new HETATM 0 HD21 MLE A 10 -5.426 3.259 -0.496 1.00 0.00 H new HETATM 0 HD13 MLE A 10 -3.540 2.050 -3.487 1.00 0.00 H new HETATM 0 HD12 MLE A 10 -5.310 2.198 -3.379 1.00 0.00 H new HETATM 0 HD11 MLE A 10 -4.268 3.483 -2.723 1.00 0.00 H new HETATM 0 HN3 MLE A 10 -1.714 -1.392 -0.609 1.00 0.00 H new HETATM 0 HN2 MLE A 10 -1.862 0.221 -1.345 1.00 0.00 H new HETATM 0 HN1 MLE A 10 -1.027 0.028 0.214 1.00 0.00 H new HETATM 0 HG MLE A 10 -3.412 1.907 -0.993 1.00 0.00 H new HETATM 0 HB3 MLE A 10 -3.706 -0.152 -2.452 1.00 0.00 H new HETATM 0 HB2 MLE A 10 -5.442 -0.024 -2.243 1.00 0.00 H new HETATM 0 HA MLE A 10 -5.261 -0.376 0.174 1.00 0.00 H new ATOM 187 N ALA A 11 -5.215 -2.545 -1.519 1.00 0.00 N ATOM 188 CA ALA A 11 -5.033 -3.873 -2.181 1.00 0.00 C ATOM 189 C ALA A 11 -3.596 -4.083 -2.676 1.00 0.00 C ATOM 190 O ALA A 11 -2.732 -3.251 -2.479 1.00 0.00 O ATOM 191 CB ALA A 11 -6.003 -3.964 -3.360 1.00 0.00 C ATOM 0 H ALA A 11 -6.088 -2.066 -1.741 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.237 -4.653 -1.447 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.884 -4.928 -3.855 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.026 -3.866 -2.998 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.791 -3.163 -4.068 1.00 0.00 H new TER 197 ALA A 11