USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 hydrogens (0 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 Set 1.1: A 1 ASP N :NH3+ -132:sc= -0.45 (180deg=-0.401) USER MOD Set 1.2: A 3 HIS : no HD1:sc= -0.0712 X(o=-0.52,f=-0.47) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA ASP A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C ASP A 1 1.306 0.805 -2.296 1.00 0.00 C ATOM 4 O ASP A 1 1.910 1.496 -3.116 1.00 0.00 O ATOM 5 CB ASP A 1 2.254 -1.422 -1.779 1.00 0.00 C ATOM 6 CG ASP A 1 3.657 -2.007 -1.600 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.630 -1.525 -2.198 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.730 -3.013 -0.796 1.00 0.00 O ATOM 0 H1 ASP A 1 1.961 0.239 0.787 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.561 0.704 -0.054 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.916 -0.943 0.159 1.00 0.00 H new ATOM 0 HA ASP A 1 3.051 0.440 -1.050 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.538 -2.075 -1.280 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.006 -1.430 -2.840 1.00 0.00 H new ATOM 13 N MET A 2 -0.012 0.690 -2.237 1.00 0.00 N ATOM 14 CA MET A 2 -0.868 1.399 -3.174 1.00 0.00 C ATOM 15 C MET A 2 -0.837 2.906 -2.912 1.00 0.00 C ATOM 16 O MET A 2 -1.152 3.700 -3.797 1.00 0.00 O ATOM 17 CB MET A 2 -2.304 0.887 -3.042 1.00 0.00 C ATOM 18 CG MET A 2 -3.095 1.136 -4.328 1.00 0.00 C ATOM 19 SD MET A 2 -4.074 -0.301 -4.730 1.00 0.00 S ATOM 20 CE MET A 2 -3.417 -0.682 -6.345 1.00 0.00 C ATOM 0 H MET A 2 -0.509 0.117 -1.555 1.00 0.00 H new ATOM 0 HA MET A 2 -0.499 1.217 -4.184 1.00 0.00 H new ATOM 0 HB2 MET A 2 -2.294 -0.180 -2.817 1.00 0.00 H new ATOM 0 HB3 MET A 2 -2.796 1.384 -2.206 1.00 0.00 H new ATOM 0 HG2 MET A 2 -3.742 2.004 -4.204 1.00 0.00 H new ATOM 0 HG3 MET A 2 -2.412 1.362 -5.147 1.00 0.00 H new ATOM 0 HE1 MET A 2 -3.922 -1.561 -6.745 1.00 0.00 H new ATOM 0 HE2 MET A 2 -3.578 0.165 -7.012 1.00 0.00 H new ATOM 0 HE3 MET A 2 -2.349 -0.882 -6.265 1.00 0.00 H new ATOM 30 N HIS A 3 -0.454 3.255 -1.692 1.00 0.00 N ATOM 31 CA HIS A 3 -0.378 4.653 -1.303 1.00 0.00 C ATOM 32 C HIS A 3 0.733 5.346 -2.094 1.00 0.00 C ATOM 33 O HIS A 3 0.661 6.547 -2.349 1.00 0.00 O ATOM 34 CB HIS A 3 -0.199 4.786 0.211 1.00 0.00 C ATOM 35 CG HIS A 3 0.997 4.042 0.756 1.00 0.00 C ATOM 36 ND1 HIS A 3 2.294 4.505 0.618 1.00 0.00 N ATOM 37 CD2 HIS A 3 1.078 2.865 1.440 1.00 0.00 C ATOM 38 CE1 HIS A 3 3.111 3.638 1.197 1.00 0.00 C ATOM 39 NE2 HIS A 3 2.356 2.622 1.705 1.00 0.00 N ATOM 0 H HIS A 3 -0.193 2.594 -0.960 1.00 0.00 H new ATOM 0 HA HIS A 3 -1.315 5.153 -1.545 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -0.103 5.842 0.464 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.098 4.420 0.706 1.00 0.00 H new ATOM 0 HD2 HIS A 3 0.244 2.237 1.719 1.00 0.00 H new ATOM 0 HE1 HIS A 3 4.186 3.721 1.256 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.714 1.809 2.206 1.00 0.00 H new ATOM 47 N ASP A 4 1.733 4.559 -2.462 1.00 0.00 N ATOM 48 CA ASP A 4 2.858 5.082 -3.219 1.00 0.00 C ATOM 49 C ASP A 4 2.370 5.545 -4.594 1.00 0.00 C ATOM 50 O ASP A 4 2.923 6.480 -5.170 1.00 0.00 O ATOM 51 CB ASP A 4 3.925 4.008 -3.433 1.00 0.00 C ATOM 52 CG ASP A 4 5.189 4.175 -2.587 1.00 0.00 C ATOM 53 OD1 ASP A 4 5.947 5.142 -2.754 1.00 0.00 O ATOM 54 OD2 ASP A 4 5.386 3.246 -1.713 1.00 0.00 O ATOM 0 H ASP A 4 1.788 3.563 -2.250 1.00 0.00 H new ATOM 0 HA ASP A 4 3.288 5.910 -2.655 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.487 3.034 -3.216 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.208 4.003 -4.486 1.00 0.00 H new ATOM 60 N PHE A 5 1.340 4.867 -5.079 1.00 0.00 N ATOM 61 CA PHE A 5 0.772 5.197 -6.375 1.00 0.00 C ATOM 62 C PHE A 5 -0.064 6.476 -6.299 1.00 0.00 C ATOM 63 O PHE A 5 -0.257 7.157 -7.305 1.00 0.00 O ATOM 64 CB PHE A 5 -0.137 4.032 -6.775 1.00 0.00 C ATOM 65 CG PHE A 5 -1.375 4.453 -7.568 1.00 0.00 C ATOM 66 CD1 PHE A 5 -2.506 4.829 -6.914 1.00 0.00 C ATOM 67 CD2 PHE A 5 -1.345 4.450 -8.928 1.00 0.00 C ATOM 68 CE1 PHE A 5 -3.656 5.220 -7.650 1.00 0.00 C ATOM 69 CE2 PHE A 5 -2.495 4.840 -9.664 1.00 0.00 C ATOM 70 CZ PHE A 5 -3.626 5.217 -9.010 1.00 0.00 C ATOM 0 H PHE A 5 0.884 4.091 -4.598 1.00 0.00 H new ATOM 0 HA PHE A 5 1.570 5.359 -7.100 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.439 3.323 -7.370 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.456 3.508 -5.874 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.530 4.830 -5.834 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.447 4.151 -9.448 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.554 5.520 -7.130 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.471 4.837 -10.744 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.500 5.514 -9.570 1.00 0.00 H new ATOM 80 N PHE A 6 -0.537 6.765 -5.095 1.00 0.00 N ATOM 81 CA PHE A 6 -1.347 7.950 -4.874 1.00 0.00 C ATOM 82 C PHE A 6 -0.482 9.212 -4.866 1.00 0.00 C ATOM 83 O PHE A 6 -0.927 10.277 -5.291 1.00 0.00 O ATOM 84 CB PHE A 6 -2.008 7.791 -3.503 1.00 0.00 C ATOM 85 CG PHE A 6 -3.424 7.214 -3.559 1.00 0.00 C ATOM 86 CD1 PHE A 6 -4.292 7.633 -4.519 1.00 0.00 C ATOM 87 CD2 PHE A 6 -3.815 6.283 -2.648 1.00 0.00 C ATOM 88 CE1 PHE A 6 -5.606 7.097 -4.570 1.00 0.00 C ATOM 89 CE2 PHE A 6 -5.129 5.747 -2.699 1.00 0.00 C ATOM 90 CZ PHE A 6 -5.997 6.166 -3.659 1.00 0.00 C ATOM 0 H PHE A 6 -0.374 6.198 -4.263 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.083 8.051 -5.672 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.387 7.143 -2.884 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.042 8.764 -3.012 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.982 8.373 -5.242 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.126 5.951 -1.885 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -6.295 7.429 -5.333 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -5.439 5.007 -1.976 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.997 5.759 -3.698 1.00 0.00 H new ATOM 100 N VAL A 7 0.739 9.051 -4.378 1.00 0.00 N ATOM 101 CA VAL A 7 1.671 10.163 -4.309 1.00 0.00 C ATOM 102 C VAL A 7 2.003 10.634 -5.726 1.00 0.00 C ATOM 103 O VAL A 7 2.279 11.812 -5.945 1.00 0.00 O ATOM 104 CB VAL A 7 2.910 9.759 -3.507 1.00 0.00 C ATOM 105 CG1 VAL A 7 3.992 10.838 -3.591 1.00 0.00 C ATOM 106 CG2 VAL A 7 2.548 9.457 -2.052 1.00 0.00 C ATOM 0 H VAL A 7 1.105 8.166 -4.026 1.00 0.00 H new ATOM 0 HA VAL A 7 1.221 11.006 -3.784 1.00 0.00 H new ATOM 0 HB VAL A 7 3.311 8.846 -3.947 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.862 10.527 -3.013 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.281 10.983 -4.632 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.605 11.774 -3.188 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.447 9.173 -1.505 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.110 10.344 -1.594 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.829 8.639 -2.018 1.00 0.00 H new ATOM 116 N GLY A 8 1.964 9.688 -6.653 1.00 0.00 N ATOM 117 CA GLY A 8 2.258 9.991 -8.044 1.00 0.00 C ATOM 118 C GLY A 8 1.090 10.728 -8.703 1.00 0.00 C ATOM 119 O GLY A 8 1.252 11.335 -9.760 1.00 0.00 O ATOM 0 H GLY A 8 1.733 8.712 -6.468 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.159 10.602 -8.104 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.462 9.068 -8.586 1.00 0.00 H new ATOM 123 N LEU A 9 -0.061 10.650 -8.050 1.00 0.00 N ATOM 124 CA LEU A 9 -1.255 11.303 -8.559 1.00 0.00 C ATOM 125 C LEU A 9 -1.219 12.786 -8.185 1.00 0.00 C ATOM 126 O LEU A 9 -1.883 13.605 -8.818 1.00 0.00 O ATOM 127 CB LEU A 9 -2.511 10.576 -8.074 1.00 0.00 C ATOM 128 CG LEU A 9 -3.847 11.183 -8.507 1.00 0.00 C ATOM 129 CD1 LEU A 9 -4.501 10.341 -9.605 1.00 0.00 C ATOM 130 CD2 LEU A 9 -4.775 11.380 -7.307 1.00 0.00 C ATOM 0 H LEU A 9 -0.192 10.145 -7.174 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.284 11.249 -9.647 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.470 9.546 -8.429 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.487 10.539 -6.985 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.653 12.169 -8.929 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.449 10.794 -9.895 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.841 10.296 -10.471 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.680 9.332 -9.232 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.717 11.813 -7.643 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.966 10.417 -6.833 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.303 12.051 -6.589 1.00 0.00 H new ATOM 142 N MET A 10 -0.438 13.086 -7.158 1.00 0.00 N ATOM 143 CA MET A 10 -0.307 14.456 -6.693 1.00 0.00 C ATOM 144 C MET A 10 0.667 15.243 -7.572 1.00 0.00 C ATOM 145 O MET A 10 1.123 14.745 -8.600 1.00 0.00 O ATOM 146 CB MET A 10 0.194 14.458 -5.247 1.00 0.00 C ATOM 147 CG MET A 10 -0.974 14.554 -4.263 1.00 0.00 C ATOM 148 SD MET A 10 -1.177 13.002 -3.404 1.00 0.00 S ATOM 149 CE MET A 10 -2.293 13.510 -2.107 1.00 0.00 C ATOM 0 H MET A 10 0.111 12.404 -6.635 1.00 0.00 H new ATOM 0 HA MET A 10 -1.285 14.934 -6.749 1.00 0.00 H new ATOM 0 HB2 MET A 10 0.763 13.549 -5.054 1.00 0.00 H new ATOM 0 HB3 MET A 10 0.873 15.297 -5.095 1.00 0.00 H new ATOM 0 HG2 MET A 10 -0.792 15.355 -3.546 1.00 0.00 H new ATOM 0 HG3 MET A 10 -1.890 14.806 -4.797 1.00 0.00 H new ATOM 0 HE1 MET A 10 -2.526 12.655 -1.472 1.00 0.00 H new ATOM 0 HE2 MET A 10 -1.823 14.290 -1.508 1.00 0.00 H new ATOM 0 HE3 MET A 10 -3.212 13.896 -2.548 1.00 0.00 H new