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+ -146:sc= -0.155 (180deg=-0.433) USER MOD Set 1.2: A 3 HIS : no HD1:sc= -0.698 K(o=-0.85,f=-2.2) 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 1.314 0.819 -2.291 1.00 0.00 C ATOM 4 O ASP A 1 1.924 1.508 -3.107 1.00 0.00 O ATOM 5 CB ASP A 1 2.240 -1.421 -1.788 1.00 0.00 C ATOM 6 CG ASP A 1 3.637 -2.020 -1.612 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.519 -1.845 -2.466 1.00 0.00 O ATOM 8 OD2 ASP A 1 3.806 -2.702 -0.530 1.00 0.00 O ATOM 0 H1 ASP A 1 1.987 -0.009 0.802 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.733 0.854 0.049 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.719 -0.844 0.041 1.00 0.00 H new ATOM 0 HA ASP A 1 3.056 0.428 -1.048 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.518 -2.070 -1.293 1.00 0.00 H new ATOM 0 HB3 ASP A 1 1.993 -1.420 -2.850 1.00 0.00 H new ATOM 13 N MET A 2 -0.005 0.716 -2.233 1.00 0.00 N ATOM 14 CA MET A 2 -0.854 1.439 -3.166 1.00 0.00 C ATOM 15 C MET A 2 -0.921 2.925 -2.807 1.00 0.00 C ATOM 16 O MET A 2 -1.378 3.740 -3.607 1.00 0.00 O ATOM 17 CB MET A 2 -2.263 0.843 -3.141 1.00 0.00 C ATOM 18 CG MET A 2 -2.942 0.984 -4.505 1.00 0.00 C ATOM 19 SD MET A 2 -3.112 -0.620 -5.269 1.00 0.00 S ATOM 20 CE MET A 2 -1.499 -0.780 -6.017 1.00 0.00 C ATOM 0 H MET A 2 -0.507 0.143 -1.555 1.00 0.00 H new ATOM 0 HA MET A 2 -0.428 1.345 -4.165 1.00 0.00 H new ATOM 0 HB2 MET A 2 -2.212 -0.210 -2.863 1.00 0.00 H new ATOM 0 HB3 MET A 2 -2.860 1.345 -2.380 1.00 0.00 H new ATOM 0 HG2 MET A 2 -3.922 1.446 -4.387 1.00 0.00 H new ATOM 0 HG3 MET A 2 -2.355 1.642 -5.147 1.00 0.00 H new ATOM 0 HE1 MET A 2 -1.434 -1.734 -6.540 1.00 0.00 H new ATOM 0 HE2 MET A 2 -1.344 0.034 -6.726 1.00 0.00 H new ATOM 0 HE3 MET A 2 -0.733 -0.737 -5.243 1.00 0.00 H new ATOM 30 N HIS A 3 -0.459 3.232 -1.604 1.00 0.00 N ATOM 31 CA HIS A 3 -0.461 4.605 -1.130 1.00 0.00 C ATOM 32 C HIS A 3 0.663 5.386 -1.814 1.00 0.00 C ATOM 33 O HIS A 3 0.567 6.601 -1.982 1.00 0.00 O ATOM 34 CB HIS A 3 -0.372 4.653 0.397 1.00 0.00 C ATOM 35 CG HIS A 3 0.807 3.901 0.967 1.00 0.00 C ATOM 36 ND1 HIS A 3 2.118 4.218 0.660 1.00 0.00 N ATOM 37 CD2 HIS A 3 0.858 2.844 1.828 1.00 0.00 C ATOM 38 CE1 HIS A 3 2.914 3.383 1.312 1.00 0.00 C ATOM 39 NE2 HIS A 3 2.131 2.532 2.035 1.00 0.00 N ATOM 0 H HIS A 3 -0.081 2.553 -0.943 1.00 0.00 H new ATOM 0 HA HIS A 3 -1.403 5.084 -1.396 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -0.314 5.694 0.715 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.290 4.242 0.817 1.00 0.00 H new ATOM 0 HD2 HIS A 3 0.006 2.346 2.267 1.00 0.00 H new ATOM 0 HE1 HIS A 3 3.993 3.377 1.277 1.00 0.00 H new ATOM 0 HE2 HIS A 3 2.468 1.780 2.636 1.00 0.00 H new ATOM 47 N ASP A 4 1.702 4.656 -2.191 1.00 0.00 N ATOM 48 CA ASP A 4 2.843 5.265 -2.854 1.00 0.00 C ATOM 49 C ASP A 4 2.362 6.029 -4.089 1.00 0.00 C ATOM 50 O ASP A 4 3.065 6.902 -4.596 1.00 0.00 O ATOM 51 CB ASP A 4 3.844 4.204 -3.314 1.00 0.00 C ATOM 52 CG ASP A 4 3.332 3.262 -4.406 1.00 0.00 C ATOM 53 OD1 ASP A 4 2.145 3.285 -4.764 1.00 0.00 O ATOM 54 OD2 ASP A 4 4.220 2.469 -4.902 1.00 0.00 O ATOM 0 H ASP A 4 1.778 3.649 -2.050 1.00 0.00 H new ATOM 0 HA ASP A 4 3.328 5.934 -2.143 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.740 4.706 -3.679 1.00 0.00 H new ATOM 0 HB3 ASP A 4 4.141 3.608 -2.451 1.00 0.00 H new ATOM 60 N PHE A 5 1.168 5.672 -4.538 1.00 0.00 N ATOM 61 CA PHE A 5 0.585 6.313 -5.705 1.00 0.00 C ATOM 62 C PHE A 5 0.536 7.832 -5.528 1.00 0.00 C ATOM 63 O PHE A 5 0.377 8.569 -6.501 1.00 0.00 O ATOM 64 CB PHE A 5 -0.843 5.781 -5.840 1.00 0.00 C ATOM 65 CG PHE A 5 -1.889 6.604 -5.085 1.00 0.00 C ATOM 66 CD1 PHE A 5 -1.930 6.569 -3.726 1.00 0.00 C ATOM 67 CD2 PHE A 5 -2.777 7.371 -5.773 1.00 0.00 C ATOM 68 CE1 PHE A 5 -2.900 7.333 -3.025 1.00 0.00 C ATOM 69 CE2 PHE A 5 -3.747 8.135 -5.072 1.00 0.00 C ATOM 70 CZ PHE A 5 -3.788 8.100 -3.713 1.00 0.00 C ATOM 0 H PHE A 5 0.588 4.947 -4.115 1.00 0.00 H new ATOM 0 HA PHE A 5 1.185 6.096 -6.588 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.111 5.753 -6.896 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.873 4.754 -5.477 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.225 5.960 -3.180 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.744 7.399 -6.852 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.933 7.305 -1.946 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.452 8.744 -5.618 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.526 8.681 -3.180 1.00 0.00 H new ATOM 80 N PHE A 6 0.674 8.256 -4.281 1.00 0.00 N ATOM 81 CA PHE A 6 0.648 9.674 -3.965 1.00 0.00 C ATOM 82 C PHE A 6 1.960 10.350 -4.366 1.00 0.00 C ATOM 83 O PHE A 6 1.952 11.427 -4.961 1.00 0.00 O ATOM 84 CB PHE A 6 0.470 9.792 -2.450 1.00 0.00 C ATOM 85 CG PHE A 6 1.774 10.029 -1.687 1.00 0.00 C ATOM 86 CD1 PHE A 6 2.543 8.973 -1.309 1.00 0.00 C ATOM 87 CD2 PHE A 6 2.165 11.297 -1.386 1.00 0.00 C ATOM 88 CE1 PHE A 6 3.754 9.193 -0.601 1.00 0.00 C ATOM 89 CE2 PHE A 6 3.376 11.517 -0.678 1.00 0.00 C ATOM 90 CZ PHE A 6 4.145 10.461 -0.300 1.00 0.00 C ATOM 0 H PHE A 6 0.804 7.642 -3.477 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.161 10.161 -4.509 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.217 10.611 -2.238 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.003 8.880 -2.077 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.232 7.966 -1.547 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.554 12.136 -1.686 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.365 8.354 -0.301 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.687 12.524 -0.440 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.066 10.629 0.239 1.00 0.00 H new ATOM 100 N VAL A 7 3.057 9.690 -4.024 1.00 0.00 N ATOM 101 CA VAL A 7 4.375 10.214 -4.342 1.00 0.00 C ATOM 102 C VAL A 7 4.464 10.481 -5.846 1.00 0.00 C ATOM 103 O VAL A 7 5.050 11.476 -6.269 1.00 0.00 O ATOM 104 CB VAL A 7 5.455 9.253 -3.840 1.00 0.00 C ATOM 105 CG1 VAL A 7 5.800 8.211 -4.906 1.00 0.00 C ATOM 106 CG2 VAL A 7 6.703 10.016 -3.394 1.00 0.00 C ATOM 0 H VAL A 7 3.060 8.798 -3.530 1.00 0.00 H new ATOM 0 HA VAL A 7 4.542 11.163 -3.833 1.00 0.00 H new ATOM 0 HB VAL A 7 5.058 8.726 -2.973 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.570 7.541 -4.524 1.00 0.00 H new ATOM 0 HG12 VAL A 7 4.908 7.635 -5.154 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.168 8.714 -5.800 1.00 0.00 H new ATOM 0 HG21 VAL A 7 7.455 9.310 -3.042 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.103 10.583 -4.235 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.442 10.700 -2.587 1.00 0.00 H new ATOM 116 N GLY A 8 3.875 9.574 -6.611 1.00 0.00 N ATOM 117 CA GLY A 8 3.881 9.699 -8.059 1.00 0.00 C ATOM 118 C GLY A 8 2.889 10.769 -8.521 1.00 0.00 C ATOM 119 O GLY A 8 2.990 11.274 -9.638 1.00 0.00 O ATOM 0 H GLY A 8 3.391 8.750 -6.256 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.884 9.955 -8.401 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.625 8.741 -8.511 1.00 0.00 H new ATOM 123 N LEU A 9 1.953 11.083 -7.637 1.00 0.00 N ATOM 124 CA LEU A 9 0.944 12.084 -7.941 1.00 0.00 C ATOM 125 C LEU A 9 1.596 13.467 -7.970 1.00 0.00 C ATOM 126 O LEU A 9 1.052 14.402 -8.556 1.00 0.00 O ATOM 127 CB LEU A 9 -0.228 11.977 -6.962 1.00 0.00 C ATOM 128 CG LEU A 9 -1.626 12.085 -7.575 1.00 0.00 C ATOM 129 CD1 LEU A 9 -1.921 10.888 -8.481 1.00 0.00 C ATOM 130 CD2 LEU A 9 -2.689 12.256 -6.488 1.00 0.00 C ATOM 0 H LEU A 9 1.872 10.662 -6.711 1.00 0.00 H new ATOM 0 HA LEU A 9 0.521 11.910 -8.930 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.154 11.023 -6.441 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.121 12.760 -6.211 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.657 12.978 -8.200 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.921 10.989 -8.904 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.188 10.852 -9.287 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.865 9.968 -7.899 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.673 12.330 -6.950 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.666 11.396 -5.819 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.486 13.164 -5.920 1.00 0.00 H new ATOM 142 N MET A 10 2.753 13.555 -7.330 1.00 0.00 N ATOM 143 CA MET A 10 3.485 14.808 -7.276 1.00 0.00 C ATOM 144 C MET A 10 4.413 14.955 -8.484 1.00 0.00 C ATOM 145 O MET A 10 5.361 15.737 -8.452 1.00 0.00 O ATOM 146 CB MET A 10 4.311 14.862 -5.988 1.00 0.00 C ATOM 147 CG MET A 10 3.437 15.244 -4.792 1.00 0.00 C ATOM 148 SD MET A 10 4.464 15.688 -3.402 1.00 0.00 S ATOM 149 CE MET A 10 3.290 16.621 -2.434 1.00 0.00 C ATOM 0 H MET A 10 3.201 12.778 -6.844 1.00 0.00 H new ATOM 0 HA MET A 10 2.766 15.627 -7.292 1.00 0.00 H new ATOM 0 HB2 MET A 10 4.775 13.892 -5.809 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.118 15.586 -6.099 1.00 0.00 H new ATOM 0 HG2 MET A 10 2.789 16.079 -5.057 1.00 0.00 H new ATOM 0 HG3 MET A 10 2.789 14.410 -4.524 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.771 16.976 -1.522 1.00 0.00 H new ATOM 0 HE2 MET A 10 2.937 17.474 -3.014 1.00 0.00 H new ATOM 0 HE3 MET A 10 2.445 15.984 -2.174 1.00 0.00 H new TER 159 MET A 10