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 123:sc= 1.16 USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 -3.524 -5.017 -3.449 1.00 0.00 N HETATM 2 CA DAL A 1 -2.161 -5.386 -3.931 1.00 0.00 C HETATM 3 CB DAL A 1 -2.323 -6.545 -4.957 1.00 0.00 C HETATM 4 C DAL A 1 -1.305 -5.799 -2.718 1.00 0.00 C HETATM 5 O DAL A 1 -1.864 -6.035 -1.666 1.00 0.00 O HETATM 0 HB3 DAL A 1 -2.798 -7.397 -4.471 1.00 0.00 H new HETATM 0 HB2 DAL A 1 -2.942 -6.210 -5.789 1.00 0.00 H new HETATM 0 HB1 DAL A 1 -1.342 -6.840 -5.330 1.00 0.00 H new HETATM 0 HA DAL A 1 -1.658 -4.553 -4.422 1.00 0.00 H new HETATM 0 H DAL A 1 -4.342 -5.512 -3.805 1.00 0.00 H new HETATM 11 N MLE A 2 0.005 -5.883 -2.852 1.00 0.00 N HETATM 12 CN MLE A 2 0.666 -5.860 -4.205 1.00 0.00 C HETATM 13 CA MLE A 2 0.849 -6.330 -1.668 1.00 0.00 C HETATM 14 CB MLE A 2 1.444 -7.741 -1.934 1.00 0.00 C HETATM 15 CG MLE A 2 0.330 -8.706 -2.387 1.00 0.00 C HETATM 16 CD1 MLE A 2 0.985 -9.999 -2.879 1.00 0.00 C HETATM 17 CD2 MLE A 2 -0.592 -9.040 -1.205 1.00 0.00 C HETATM 18 C MLE A 2 2.013 -5.375 -1.351 1.00 0.00 C HETATM 19 O MLE A 2 3.150 -5.802 -1.318 1.00 0.00 O HETATM 0 HD23 MLE A 2 -0.011 -9.512 -0.412 1.00 0.00 H new HETATM 0 HD22 MLE A 2 -1.045 -8.124 -0.827 1.00 0.00 H new HETATM 0 HD21 MLE A 2 -1.375 -9.722 -1.536 1.00 0.00 H new HETATM 0 HD13 MLE A 2 1.648 -9.776 -3.715 1.00 0.00 H new HETATM 0 HD12 MLE A 2 1.560 -10.447 -2.069 1.00 0.00 H new HETATM 0 HD11 MLE A 2 0.213 -10.697 -3.205 1.00 0.00 H new HETATM 0 HN3 MLE A 2 1.516 -5.178 -4.183 1.00 0.00 H new HETATM 0 HN2 MLE A 2 1.011 -6.862 -4.459 1.00 0.00 H new HETATM 0 HN1 MLE A 2 -0.050 -5.523 -4.954 1.00 0.00 H new HETATM 0 HG MLE A 2 -0.257 -8.240 -3.179 1.00 0.00 H new HETATM 0 HB3 MLE A 2 2.217 -7.680 -2.700 1.00 0.00 H new HETATM 0 HB2 MLE A 2 1.920 -8.121 -1.030 1.00 0.00 H new HETATM 0 HA MLE A 2 0.175 -6.338 -0.811 1.00 0.00 H new HETATM 33 N MLE A 3 1.744 -4.106 -1.120 1.00 0.00 N HETATM 34 CN MLE A 3 0.499 -3.598 -0.457 1.00 0.00 C HETATM 35 CA MLE A 3 2.770 -3.048 -1.499 1.00 0.00 C HETATM 36 CB MLE A 3 2.051 -1.751 -2.026 1.00 0.00 C HETATM 37 CG MLE A 3 1.439 -2.107 -3.412 1.00 0.00 C HETATM 38 CD1 MLE A 3 0.263 -1.188 -3.717 1.00 0.00 C HETATM 39 CD2 MLE A 3 2.524 -2.025 -4.520 1.00 0.00 C HETATM 40 C MLE A 3 3.692 -2.650 -0.360 1.00 0.00 C HETATM 41 O MLE A 3 3.656 -3.232 0.706 1.00 0.00 O HETATM 0 HD23 MLE A 3 2.928 -1.013 -4.560 1.00 0.00 H new HETATM 0 HD22 MLE A 3 3.327 -2.727 -4.296 1.00 0.00 H new HETATM 0 HD21 MLE A 3 2.080 -2.277 -5.483 1.00 0.00 H new HETATM 0 HD13 MLE A 3 -0.500 -1.307 -2.948 1.00 0.00 H new HETATM 0 HD12 MLE A 3 0.605 -0.153 -3.732 1.00 0.00 H new HETATM 0 HD11 MLE A 3 -0.158 -1.446 -4.689 1.00 0.00 H new HETATM 0 HN3 MLE A 3 0.763 -3.084 0.468 1.00 0.00 H new HETATM 0 HN2 MLE A 3 -0.011 -2.904 -1.125 1.00 0.00 H new HETATM 0 HN1 MLE A 3 -0.161 -4.436 -0.231 1.00 0.00 H new HETATM 0 HG MLE A 3 1.068 -3.132 -3.385 1.00 0.00 H new HETATM 0 HB3 MLE A 3 1.274 -1.430 -1.332 1.00 0.00 H new HETATM 0 HB2 MLE A 3 2.758 -0.927 -2.116 1.00 0.00 H new HETATM 0 HA MLE A 3 3.383 -3.505 -2.276 1.00 0.00 H new HETATM 55 N MVA A 4 4.512 -1.653 -0.606 1.00 0.00 N HETATM 56 CN MVA A 4 5.322 -1.402 -1.861 1.00 0.00 C HETATM 57 CA MVA A 4 4.940 -0.753 0.537 1.00 0.00 C HETATM 58 CB MVA A 4 6.463 -0.850 0.742 1.00 0.00 C HETATM 59 CG1 MVA A 4 6.849 -0.009 1.969 1.00 0.00 C HETATM 60 CG2 MVA A 4 6.836 -2.317 1.012 1.00 0.00 C HETATM 61 C MVA A 4 4.578 0.708 0.228 1.00 0.00 C HETATM 62 O MVA A 4 5.372 1.395 -0.386 1.00 0.00 O HETATM 0 HG23 MVA A 4 6.321 -2.665 1.907 1.00 0.00 H new HETATM 0 HG22 MVA A 4 6.539 -2.930 0.161 1.00 0.00 H new HETATM 0 HG21 MVA A 4 7.913 -2.397 1.159 1.00 0.00 H new HETATM 0 HG13 MVA A 4 6.563 1.030 1.803 1.00 0.00 H new HETATM 0 HG12 MVA A 4 6.332 -0.391 2.849 1.00 0.00 H new HETATM 0 HG11 MVA A 4 7.926 -0.068 2.127 1.00 0.00 H new HETATM 0 HN3 MVA A 4 5.192 -0.367 -2.177 1.00 0.00 H new HETATM 0 HN2 MVA A 4 6.376 -1.590 -1.657 1.00 0.00 H new HETATM 0 HN1 MVA A 4 4.981 -2.069 -2.653 1.00 0.00 H new HETATM 0 HB MVA A 4 6.985 -0.488 -0.144 1.00 0.00 H new HETATM 0 HA MVA A 4 4.422 -1.076 1.440 1.00 0.00 H new HETATM 74 N BMT A 5 3.423 1.194 0.633 1.00 0.00 N HETATM 75 CN BMT A 5 2.337 0.362 1.253 1.00 0.00 C HETATM 76 CA BMT A 5 3.280 2.688 0.831 1.00 0.00 C HETATM 77 C BMT A 5 2.999 3.018 2.302 1.00 0.00 C HETATM 78 O BMT A 5 3.197 2.203 3.180 1.00 0.00 O HETATM 79 CB BMT A 5 2.111 3.246 -0.058 1.00 0.00 C HETATM 80 OG1 BMT A 5 0.924 3.132 0.715 1.00 0.00 O HETATM 81 CG2 BMT A 5 1.802 2.386 -1.312 1.00 0.00 C HETATM 82 CD1 BMT A 5 2.981 2.438 -2.305 1.00 0.00 C HETATM 83 CD2 BMT A 5 0.515 2.917 -1.985 1.00 0.00 C HETATM 84 CE BMT A 5 0.641 4.407 -2.314 1.00 0.00 C HETATM 85 CZ BMT A 5 -0.426 5.268 -2.153 1.00 0.00 C HETATM 86 CH BMT A 5 -0.314 6.759 -2.475 1.00 0.00 C HETATM 0 HD23 BMT A 5 0.320 2.355 -2.898 1.00 0.00 H new HETATM 0 HD22 BMT A 5 -0.337 2.758 -1.324 1.00 0.00 H new HETATM 0 HD13 BMT A 5 3.150 3.469 -2.615 1.00 0.00 H new HETATM 0 HD12 BMT A 5 3.880 2.052 -1.823 1.00 0.00 H new HETATM 0 HD11 BMT A 5 2.748 1.830 -3.179 1.00 0.00 H new HETATM 0 HZ BMT A 5 -1.374 4.875 -1.786 1.00 0.00 H new HETATM 0 HN3 BMT A 5 2.318 0.532 2.329 1.00 0.00 H new HETATM 0 HN2 BMT A 5 1.375 0.642 0.824 1.00 0.00 H new HETATM 0 HN1 BMT A 5 2.529 -0.693 1.056 1.00 0.00 H new HETATM 0 HH3 BMT A 5 0.460 7.209 -1.853 1.00 0.00 H new HETATM 0 HH2 BMT A 5 -0.053 6.886 -3.526 1.00 0.00 H new HETATM 0 HH1 BMT A 5 -1.268 7.247 -2.277 1.00 0.00 H new HETATM 0 HG2 BMT A 5 1.656 1.349 -1.010 1.00 0.00 H new HETATM 0 HG1 BMT A 5 0.509 4.015 0.810 1.00 0.00 H new HETATM 0 HE BMT A 5 1.591 4.795 -2.682 1.00 0.00 H new HETATM 0 HB BMT A 5 2.406 4.250 -0.364 1.00 0.00 H new HETATM 0 HA BMT A 5 4.218 3.157 0.535 1.00 0.00 H new HETATM 104 N ABA A 6 2.540 4.220 2.537 1.00 0.00 N HETATM 105 CA ABA A 6 3.035 5.008 3.710 1.00 0.00 C HETATM 106 C ABA A 6 1.931 5.962 4.193 1.00 0.00 C HETATM 107 O ABA A 6 2.016 7.158 3.996 1.00 0.00 O HETATM 108 CB ABA A 6 4.276 5.814 3.283 1.00 0.00 C HETATM 109 CG ABA A 6 5.511 4.903 3.288 1.00 0.00 C HETATM 0 HG3 ABA A 6 5.358 4.079 2.591 1.00 0.00 H new HETATM 0 HG2 ABA A 6 5.666 4.506 4.291 1.00 0.00 H new HETATM 0 HG1 ABA A 6 6.387 5.476 2.985 1.00 0.00 H new HETATM 0 HB3 ABA A 6 4.428 6.653 3.962 1.00 0.00 H new HETATM 0 HB2 ABA A 6 4.125 6.233 2.288 1.00 0.00 H new HETATM 0 HA ABA A 6 3.300 4.334 4.524 1.00 0.00 H new HETATM 0 H ABA A 6 1.594 4.368 2.186 1.00 0.00 H new HETATM 117 N SAR A 7 0.916 5.418 4.815 1.00 0.00 N HETATM 118 CA SAR A 7 -0.461 5.828 4.398 1.00 0.00 C HETATM 119 C SAR A 7 -0.772 5.328 2.984 1.00 0.00 C HETATM 120 O SAR A 7 0.095 4.823 2.298 1.00 0.00 O HETATM 121 CN SAR A 7 1.116 4.487 5.972 1.00 0.00 C HETATM 0 HN3 SAR A 7 0.696 4.932 6.874 1.00 0.00 H new HETATM 0 HN2 SAR A 7 0.616 3.540 5.768 1.00 0.00 H new HETATM 0 HN1 SAR A 7 2.182 4.311 6.117 1.00 0.00 H new HETATM 0 HA3 SAR A 7 -1.193 5.427 5.099 1.00 0.00 H new HETATM 0 HA2 SAR A 7 -0.548 6.914 4.432 1.00 0.00 H new HETATM 127 N MLE A 8 -2.010 5.476 2.568 1.00 0.00 N HETATM 128 CN MLE A 8 -1.996 6.088 1.191 1.00 0.00 C HETATM 129 CA MLE A 8 -2.958 4.383 2.958 1.00 0.00 C HETATM 130 CB MLE A 8 -4.429 4.713 2.591 1.00 0.00 C HETATM 131 CG MLE A 8 -4.980 6.030 3.298 1.00 0.00 C HETATM 132 CD1 MLE A 8 -5.835 5.655 4.521 1.00 0.00 C HETATM 133 CD2 MLE A 8 -3.874 6.987 3.776 1.00 0.00 C HETATM 134 C MLE A 8 -2.585 3.094 2.230 1.00 0.00 C HETATM 135 O MLE A 8 -2.404 3.087 1.031 1.00 0.00 O HETATM 0 HD23 MLE A 8 -3.237 6.475 4.497 1.00 0.00 H new HETATM 0 HD22 MLE A 8 -3.274 7.305 2.923 1.00 0.00 H new HETATM 0 HD21 MLE A 8 -4.326 7.860 4.247 1.00 0.00 H new HETATM 0 HD13 MLE A 8 -6.677 5.041 4.202 1.00 0.00 H new HETATM 0 HD12 MLE A 8 -5.227 5.095 5.232 1.00 0.00 H new HETATM 0 HD11 MLE A 8 -6.207 6.562 4.997 1.00 0.00 H new HETATM 0 HN3 MLE A 8 -1.783 5.316 0.452 1.00 0.00 H new HETATM 0 HN2 MLE A 8 -2.969 6.533 0.981 1.00 0.00 H new HETATM 0 HN1 MLE A 8 -1.226 6.858 1.143 1.00 0.00 H new HETATM 0 HG MLE A 8 -5.565 6.546 2.537 1.00 0.00 H new HETATM 0 HB3 MLE A 8 -4.508 4.830 1.510 1.00 0.00 H new HETATM 0 HB2 MLE A 8 -5.062 3.870 2.867 1.00 0.00 H new HETATM 0 HA MLE A 8 -2.879 4.274 4.040 1.00 0.00 H new ATOM 149 N VAL A 9 -2.475 2.028 2.980 1.00 0.00 N ATOM 150 CA VAL A 9 -1.854 0.774 2.444 1.00 0.00 C ATOM 151 C VAL A 9 -2.946 -0.123 1.819 1.00 0.00 C ATOM 152 O VAL A 9 -3.782 -0.647 2.530 1.00 0.00 O ATOM 153 CB VAL A 9 -1.157 0.047 3.610 1.00 0.00 C ATOM 154 CG1 VAL A 9 -0.487 -1.233 3.098 1.00 0.00 C ATOM 155 CG2 VAL A 9 -0.070 0.971 4.173 1.00 0.00 C ATOM 0 H VAL A 9 -2.790 1.970 3.948 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.124 1.009 1.669 1.00 0.00 H new ATOM 0 HB VAL A 9 -1.891 -0.206 4.376 1.00 0.00 H new ATOM 0 HG11 VAL A 9 0.004 -1.743 3.927 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.241 -1.890 2.664 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.253 -0.978 2.339 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.436 0.475 5.001 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.653 1.201 3.391 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.526 1.895 4.528 1.00 0.00 H new HETATM 165 N MLE A 10 -2.938 -0.294 0.515 1.00 0.00 N HETATM 166 CN MLE A 10 -1.663 -0.605 -0.220 1.00 0.00 C HETATM 167 CA MLE A 10 -4.217 -0.643 -0.208 1.00 0.00 C HETATM 168 CB MLE A 10 -4.319 0.177 -1.502 1.00 0.00 C HETATM 169 CG MLE A 10 -4.021 1.652 -1.203 1.00 0.00 C HETATM 170 CD1 MLE A 10 -4.152 2.437 -2.508 1.00 0.00 C HETATM 171 CD2 MLE A 10 -5.048 2.180 -0.189 1.00 0.00 C HETATM 172 C MLE A 10 -4.236 -2.132 -0.559 1.00 0.00 C HETATM 173 O MLE A 10 -3.398 -2.898 -0.125 1.00 0.00 O HETATM 0 HD23 MLE A 10 -6.051 2.087 -0.605 1.00 0.00 H new HETATM 0 HD22 MLE A 10 -4.982 1.600 0.731 1.00 0.00 H new HETATM 0 HD21 MLE A 10 -4.840 3.228 0.027 1.00 0.00 H new HETATM 0 HD13 MLE A 10 -3.440 2.051 -3.238 1.00 0.00 H new HETATM 0 HD12 MLE A 10 -5.165 2.330 -2.897 1.00 0.00 H new HETATM 0 HD11 MLE A 10 -3.944 3.491 -2.321 1.00 0.00 H new HETATM 0 HN3 MLE A 10 -1.613 -1.674 -0.426 1.00 0.00 H new HETATM 0 HN2 MLE A 10 -1.641 -0.053 -1.160 1.00 0.00 H new HETATM 0 HN1 MLE A 10 -0.810 -0.313 0.392 1.00 0.00 H new HETATM 0 HG MLE A 10 -3.018 1.762 -0.792 1.00 0.00 H new HETATM 0 HB3 MLE A 10 -3.615 -0.204 -2.242 1.00 0.00 H new HETATM 0 HB2 MLE A 10 -5.316 0.077 -1.930 1.00 0.00 H new HETATM 0 HA MLE A 10 -5.060 -0.415 0.444 1.00 0.00 H new ATOM 187 N ALA A 11 -5.207 -2.499 -1.347 1.00 0.00 N ATOM 188 CA ALA A 11 -5.094 -3.767 -2.128 1.00 0.00 C ATOM 189 C ALA A 11 -3.697 -3.933 -2.741 1.00 0.00 C ATOM 190 O ALA A 11 -2.829 -3.101 -2.567 1.00 0.00 O ATOM 191 CB ALA A 11 -6.140 -3.755 -3.242 1.00 0.00 C ATOM 0 H ALA A 11 -6.073 -1.979 -1.486 1.00 0.00 H new ATOM 0 HA ALA A 11 -5.262 -4.604 -1.451 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -6.067 -4.677 -3.820 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -7.136 -3.678 -2.805 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.964 -2.902 -3.897 1.00 0.00 H new TER 197 ALA A 11