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 150:sc= 0.0793 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 -3.639 -5.112 -3.109 1.00 0.00 N HETATM 2 CA DAL A 1 -2.351 -5.335 -3.835 1.00 0.00 C HETATM 3 CB DAL A 1 -2.498 -6.664 -4.616 1.00 0.00 C HETATM 4 C DAL A 1 -1.197 -5.377 -2.810 1.00 0.00 C HETATM 5 O DAL A 1 -1.445 -5.197 -1.635 1.00 0.00 O HETATM 0 HB3 DAL A 1 -2.692 -7.477 -3.917 1.00 0.00 H new HETATM 0 HB2 DAL A 1 -3.328 -6.583 -5.318 1.00 0.00 H new HETATM 0 HB1 DAL A 1 -1.578 -6.868 -5.163 1.00 0.00 H new HETATM 0 HA DAL A 1 -2.123 -4.533 -4.537 1.00 0.00 H new HETATM 0 H DAL A 1 -4.397 -5.788 -3.197 1.00 0.00 H new HETATM 11 N MLE A 2 0.031 -5.607 -3.229 1.00 0.00 N HETATM 12 CN MLE A 2 0.471 -5.244 -4.613 1.00 0.00 C HETATM 13 CA MLE A 2 1.063 -6.190 -2.278 1.00 0.00 C HETATM 14 CB MLE A 2 1.775 -7.414 -2.911 1.00 0.00 C HETATM 15 CG MLE A 2 0.778 -8.472 -3.401 1.00 0.00 C HETATM 16 CD1 MLE A 2 1.586 -9.696 -3.842 1.00 0.00 C HETATM 17 CD2 MLE A 2 -0.159 -8.875 -2.250 1.00 0.00 C HETATM 18 C MLE A 2 2.170 -5.204 -1.860 1.00 0.00 C HETATM 19 O MLE A 2 3.334 -5.546 -1.930 1.00 0.00 O HETATM 0 HD23 MLE A 2 0.429 -9.286 -1.429 1.00 0.00 H new HETATM 0 HD22 MLE A 2 -0.705 -7.998 -1.902 1.00 0.00 H new HETATM 0 HD21 MLE A 2 -0.866 -9.627 -2.602 1.00 0.00 H new HETATM 0 HD13 MLE A 2 2.266 -9.413 -4.645 1.00 0.00 H new HETATM 0 HD12 MLE A 2 2.160 -10.076 -2.997 1.00 0.00 H new HETATM 0 HD11 MLE A 2 0.907 -10.471 -4.198 1.00 0.00 H new HETATM 0 HN3 MLE A 2 1.259 -4.493 -4.559 1.00 0.00 H new HETATM 0 HN2 MLE A 2 0.850 -6.132 -5.119 1.00 0.00 H new HETATM 0 HN1 MLE A 2 -0.375 -4.842 -5.170 1.00 0.00 H new HETATM 0 HG MLE A 2 0.179 -8.080 -4.223 1.00 0.00 H new HETATM 0 HB3 MLE A 2 2.391 -7.082 -3.747 1.00 0.00 H new HETATM 0 HB2 MLE A 2 2.447 -7.861 -2.178 1.00 0.00 H new HETATM 0 HA MLE A 2 0.485 -6.462 -1.395 1.00 0.00 H new HETATM 33 N MLE A 3 1.838 -4.006 -1.435 1.00 0.00 N HETATM 34 CN MLE A 3 0.646 -3.767 -0.561 1.00 0.00 C HETATM 35 CA MLE A 3 2.774 -2.843 -1.700 1.00 0.00 C HETATM 36 CB MLE A 3 1.911 -1.541 -1.915 1.00 0.00 C HETATM 37 CG MLE A 3 1.196 -1.699 -3.292 1.00 0.00 C HETATM 38 CD1 MLE A 3 -0.080 -0.856 -3.323 1.00 0.00 C HETATM 39 CD2 MLE A 3 2.171 -1.324 -4.448 1.00 0.00 C HETATM 40 C MLE A 3 3.787 -2.637 -0.571 1.00 0.00 C HETATM 41 O MLE A 3 3.774 -3.368 0.399 1.00 0.00 O HETATM 0 HD23 MLE A 3 2.495 -0.290 -4.330 1.00 0.00 H new HETATM 0 HD22 MLE A 3 3.040 -1.982 -4.419 1.00 0.00 H new HETATM 0 HD21 MLE A 3 1.662 -1.438 -5.405 1.00 0.00 H new HETATM 0 HD13 MLE A 3 -0.753 -1.185 -2.531 1.00 0.00 H new HETATM 0 HD12 MLE A 3 0.173 0.193 -3.171 1.00 0.00 H new HETATM 0 HD11 MLE A 3 -0.571 -0.974 -4.289 1.00 0.00 H new HETATM 0 HN3 MLE A 3 0.977 -3.442 0.425 1.00 0.00 H new HETATM 0 HN2 MLE A 3 0.018 -2.995 -1.006 1.00 0.00 H new HETATM 0 HN1 MLE A 3 0.074 -4.690 -0.465 1.00 0.00 H new HETATM 0 HG MLE A 3 0.905 -2.740 -3.433 1.00 0.00 H new HETATM 0 HB3 MLE A 3 1.183 -1.422 -1.112 1.00 0.00 H new HETATM 0 HB2 MLE A 3 2.542 -0.653 -1.907 1.00 0.00 H new HETATM 0 HA MLE A 3 3.354 -3.066 -2.595 1.00 0.00 H new HETATM 55 N MVA A 4 4.654 -1.653 -0.692 1.00 0.00 N HETATM 56 CN MVA A 4 5.311 -1.462 -2.039 1.00 0.00 C HETATM 57 CA MVA A 4 5.082 -0.890 0.547 1.00 0.00 C HETATM 58 CB MVA A 4 6.628 -0.990 0.739 1.00 0.00 C HETATM 59 CG1 MVA A 4 7.006 -0.589 2.181 1.00 0.00 C HETATM 60 CG2 MVA A 4 7.071 -2.443 0.514 1.00 0.00 C HETATM 61 C MVA A 4 4.691 0.583 0.382 1.00 0.00 C HETATM 62 O MVA A 4 5.387 1.321 -0.286 1.00 0.00 O HETATM 0 HG23 MVA A 4 6.570 -3.092 1.233 1.00 0.00 H new HETATM 0 HG22 MVA A 4 6.807 -2.751 -0.498 1.00 0.00 H new HETATM 0 HG21 MVA A 4 8.150 -2.519 0.647 1.00 0.00 H new HETATM 0 HG13 MVA A 4 6.686 0.436 2.369 1.00 0.00 H new HETATM 0 HG12 MVA A 4 6.513 -1.258 2.886 1.00 0.00 H new HETATM 0 HG11 MVA A 4 8.086 -0.661 2.307 1.00 0.00 H new HETATM 0 HN3 MVA A 4 5.202 -0.424 -2.353 1.00 0.00 H new HETATM 0 HN2 MVA A 4 6.370 -1.709 -1.966 1.00 0.00 H new HETATM 0 HN1 MVA A 4 4.836 -2.115 -2.771 1.00 0.00 H new HETATM 0 HB MVA A 4 7.117 -0.324 0.028 1.00 0.00 H new HETATM 0 HA MVA A 4 4.589 -1.319 1.419 1.00 0.00 H new HETATM 74 N BMT A 5 3.599 1.007 0.982 1.00 0.00 N HETATM 75 CN BMT A 5 2.440 0.139 1.384 1.00 0.00 C HETATM 76 CA BMT A 5 3.472 2.467 1.347 1.00 0.00 C HETATM 77 C BMT A 5 3.016 2.629 2.803 1.00 0.00 C HETATM 78 O BMT A 5 3.216 1.759 3.626 1.00 0.00 O HETATM 79 CB BMT A 5 2.446 3.161 0.391 1.00 0.00 C HETATM 80 OG1 BMT A 5 1.166 2.976 0.984 1.00 0.00 O HETATM 81 CG2 BMT A 5 2.320 2.462 -0.999 1.00 0.00 C HETATM 82 CD1 BMT A 5 3.625 2.672 -1.869 1.00 0.00 C HETATM 83 CD2 BMT A 5 1.073 3.041 -1.710 1.00 0.00 C HETATM 84 CE BMT A 5 1.201 4.561 -1.838 1.00 0.00 C HETATM 85 CZ BMT A 5 0.087 5.375 -1.907 1.00 0.00 C HETATM 86 CH BMT A 5 0.211 6.894 -2.035 1.00 0.00 C HETATM 0 HD23 BMT A 5 0.966 2.592 -2.698 1.00 0.00 H new HETATM 0 HD22 BMT A 5 0.174 2.790 -1.147 1.00 0.00 H new HETATM 0 HD13 BMT A 5 3.787 3.738 -2.031 1.00 0.00 H new HETATM 0 HD12 BMT A 5 4.483 2.250 -1.346 1.00 0.00 H new HETATM 0 HD11 BMT A 5 3.505 2.173 -2.831 1.00 0.00 H new HETATM 0 HZ BMT A 5 -0.904 4.924 -1.869 1.00 0.00 H new HETATM 0 HN3 BMT A 5 2.316 0.176 2.466 1.00 0.00 H new HETATM 0 HN2 BMT A 5 1.531 0.499 0.902 1.00 0.00 H new HETATM 0 HN1 BMT A 5 2.631 -0.889 1.076 1.00 0.00 H new HETATM 0 HH3 BMT A 5 0.752 7.289 -1.175 1.00 0.00 H new HETATM 0 HH2 BMT A 5 0.753 7.139 -2.948 1.00 0.00 H new HETATM 0 HH1 BMT A 5 -0.784 7.338 -2.073 1.00 0.00 H new HETATM 0 HG2 BMT A 5 2.208 1.386 -0.865 1.00 0.00 H new HETATM 0 HG1 BMT A 5 0.585 3.729 0.749 1.00 0.00 H new HETATM 0 HE BMT A 5 2.193 5.011 -1.876 1.00 0.00 H new HETATM 0 HB BMT A 5 2.774 4.191 0.252 1.00 0.00 H new HETATM 0 HA BMT A 5 4.450 2.937 1.239 1.00 0.00 H new HETATM 104 N ABA A 6 2.412 3.751 3.087 1.00 0.00 N HETATM 105 CA ABA A 6 2.983 4.654 4.129 1.00 0.00 C HETATM 106 C ABA A 6 2.018 5.825 4.359 1.00 0.00 C HETATM 107 O ABA A 6 2.432 6.943 4.594 1.00 0.00 O HETATM 108 CB ABA A 6 4.370 5.162 3.635 1.00 0.00 C HETATM 109 CG ABA A 6 5.499 4.258 4.169 1.00 0.00 C HETATM 0 HG3 ABA A 6 5.349 3.239 3.813 1.00 0.00 H new HETATM 0 HG2 ABA A 6 5.487 4.267 5.259 1.00 0.00 H new HETATM 0 HG1 ABA A 6 6.461 4.628 3.814 1.00 0.00 H new HETATM 0 HB3 ABA A 6 4.528 6.187 3.969 1.00 0.00 H new HETATM 0 HB2 ABA A 6 4.392 5.175 2.545 1.00 0.00 H new HETATM 0 HA ABA A 6 3.115 4.126 5.073 1.00 0.00 H new HETATM 0 H ABA A 6 1.513 3.971 2.658 1.00 0.00 H new HETATM 117 N SAR A 7 0.744 5.541 4.288 1.00 0.00 N HETATM 118 CA SAR A 7 -0.006 5.857 3.031 1.00 0.00 C HETATM 119 C SAR A 7 -1.508 5.971 3.300 1.00 0.00 C HETATM 120 O SAR A 7 -1.920 6.373 4.369 1.00 0.00 O HETATM 121 CN SAR A 7 0.269 4.755 5.469 1.00 0.00 C HETATM 0 HN3 SAR A 7 -0.609 5.238 5.898 1.00 0.00 H new HETATM 0 HN2 SAR A 7 0.010 3.744 5.153 1.00 0.00 H new HETATM 0 HN1 SAR A 7 1.060 4.709 6.218 1.00 0.00 H new HETATM 0 HA3 SAR A 7 0.363 6.792 2.609 1.00 0.00 H new HETATM 0 HA2 SAR A 7 0.176 5.079 2.290 1.00 0.00 H new HETATM 127 N MLE A 8 -2.295 5.610 2.312 1.00 0.00 N HETATM 128 CN MLE A 8 -2.086 6.124 0.916 1.00 0.00 C HETATM 129 CA MLE A 8 -3.217 4.430 2.490 1.00 0.00 C HETATM 130 CB MLE A 8 -4.553 4.663 1.721 1.00 0.00 C HETATM 131 CG MLE A 8 -5.460 5.824 2.331 1.00 0.00 C HETATM 132 CD1 MLE A 8 -6.576 5.224 3.198 1.00 0.00 C HETATM 133 CD2 MLE A 8 -4.688 6.832 3.197 1.00 0.00 C HETATM 134 C MLE A 8 -2.559 3.142 1.962 1.00 0.00 C HETATM 135 O MLE A 8 -2.260 3.014 0.792 1.00 0.00 O HETATM 0 HD23 MLE A 8 -4.225 6.312 4.036 1.00 0.00 H new HETATM 0 HD22 MLE A 8 -3.915 7.311 2.596 1.00 0.00 H new HETATM 0 HD21 MLE A 8 -5.375 7.589 3.574 1.00 0.00 H new HETATM 0 HD13 MLE A 8 -7.198 4.569 2.588 1.00 0.00 H new HETATM 0 HD12 MLE A 8 -6.135 4.650 4.013 1.00 0.00 H new HETATM 0 HD11 MLE A 8 -7.189 6.026 3.609 1.00 0.00 H new HETATM 0 HN3 MLE A 8 -1.663 5.333 0.297 1.00 0.00 H new HETATM 0 HN2 MLE A 8 -3.042 6.441 0.498 1.00 0.00 H new HETATM 0 HN1 MLE A 8 -1.401 6.972 0.939 1.00 0.00 H new HETATM 0 HG MLE A 8 -5.858 6.359 1.469 1.00 0.00 H new HETATM 0 HB3 MLE A 8 -4.325 4.902 0.682 1.00 0.00 H new HETATM 0 HB2 MLE A 8 -5.124 3.735 1.716 1.00 0.00 H new HETATM 0 HA MLE A 8 -3.420 4.323 3.556 1.00 0.00 H new ATOM 149 N VAL A 9 -2.351 2.209 2.855 1.00 0.00 N ATOM 150 CA VAL A 9 -1.814 0.874 2.448 1.00 0.00 C ATOM 151 C VAL A 9 -2.955 0.000 1.897 1.00 0.00 C ATOM 152 O VAL A 9 -3.871 -0.334 2.621 1.00 0.00 O ATOM 153 CB VAL A 9 -1.169 0.221 3.695 1.00 0.00 C ATOM 154 CG1 VAL A 9 -0.619 -1.175 3.375 1.00 0.00 C ATOM 155 CG2 VAL A 9 -0.003 1.108 4.134 1.00 0.00 C ATOM 0 H VAL A 9 -2.531 2.314 3.854 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.067 0.980 1.662 1.00 0.00 H new ATOM 0 HB VAL A 9 -1.924 0.123 4.475 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.173 -1.605 4.272 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.431 -1.816 3.030 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.138 -1.098 2.595 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.474 0.674 5.013 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.724 1.180 3.325 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.375 2.103 4.377 1.00 0.00 H new HETATM 165 N MLE A 10 -2.896 -0.357 0.634 1.00 0.00 N HETATM 166 CN MLE A 10 -1.637 -0.855 -0.023 1.00 0.00 C HETATM 167 CA MLE A 10 -4.166 -0.725 -0.091 1.00 0.00 C HETATM 168 CB MLE A 10 -4.107 -0.198 -1.527 1.00 0.00 C HETATM 169 CG MLE A 10 -3.781 1.304 -1.509 1.00 0.00 C HETATM 170 CD1 MLE A 10 -3.509 1.740 -2.950 1.00 0.00 C HETATM 171 CD2 MLE A 10 -4.986 2.092 -0.971 1.00 0.00 C HETATM 172 C MLE A 10 -4.343 -2.241 -0.123 1.00 0.00 C HETATM 173 O MLE A 10 -3.651 -2.978 0.551 1.00 0.00 O HETATM 0 HD23 MLE A 10 -5.850 1.919 -1.613 1.00 0.00 H new HETATM 0 HD22 MLE A 10 -5.214 1.761 0.042 1.00 0.00 H new HETATM 0 HD21 MLE A 10 -4.750 3.156 -0.960 1.00 0.00 H new HETATM 0 HD13 MLE A 10 -2.666 1.175 -3.348 1.00 0.00 H new HETATM 0 HD12 MLE A 10 -4.393 1.552 -3.560 1.00 0.00 H new HETATM 0 HD11 MLE A 10 -3.274 2.804 -2.970 1.00 0.00 H new HETATM 0 HN3 MLE A 10 -1.664 -1.943 -0.083 1.00 0.00 H new HETATM 0 HN2 MLE A 10 -1.561 -0.438 -1.027 1.00 0.00 H new HETATM 0 HN1 MLE A 10 -0.773 -0.545 0.565 1.00 0.00 H new HETATM 0 HG MLE A 10 -2.917 1.494 -0.872 1.00 0.00 H new HETATM 0 HB3 MLE A 10 -3.349 -0.739 -2.093 1.00 0.00 H new HETATM 0 HB2 MLE A 10 -5.060 -0.368 -2.028 1.00 0.00 H new HETATM 0 HA MLE A 10 -5.009 -0.279 0.436 1.00 0.00 H new ATOM 187 N ALA A 11 -5.283 -2.659 -0.920 1.00 0.00 N ATOM 188 CA ALA A 11 -5.131 -3.968 -1.618 1.00 0.00 C ATOM 189 C ALA A 11 -3.835 -4.011 -2.438 1.00 0.00 C ATOM 190 O ALA A 11 -3.061 -3.076 -2.447 1.00 0.00 O ATOM 191 CB ALA A 11 -6.333 -4.173 -2.541 1.00 0.00 C ATOM 0 H ALA A 11 -6.147 -2.155 -1.119 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.083 -4.763 -0.874 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.236 -5.127 -3.059 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.249 -4.172 -1.951 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.372 -3.366 -3.272 1.00 0.00 H new TER 197 ALA A 11