USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=2 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+ -163:sc= -0.0447 (180deg=-0.401) USER MOD Set 1.2: A 2 MET CE :methyl 170:sc= 0 (180deg=-0.129) USER MOD Single : A 3 HIS : no HD1:sc= -0.0481 X(o=-0.048,f=-0.21) 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 3.569 0.087 -0.937 1.00 0.00 C ATOM 4 O ASP A 1 4.385 -0.525 -1.624 1.00 0.00 O ATOM 5 CB ASP A 1 1.699 1.203 -2.113 1.00 0.00 C ATOM 6 CG ASP A 1 0.793 0.884 -3.304 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.437 0.797 -3.166 1.00 0.00 O ATOM 8 OD2 ASP A 1 1.406 0.720 -4.427 1.00 0.00 O ATOM 0 H1 ASP A 1 0.359 -0.343 -0.175 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.794 -0.624 0.687 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.285 0.967 0.381 1.00 0.00 H new ATOM 0 HA ASP A 1 1.835 -0.919 -1.780 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.203 1.944 -1.486 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.615 1.662 -2.485 1.00 0.00 H new ATOM 13 N MET A 2 3.884 0.854 0.098 1.00 0.00 N ATOM 14 CA MET A 2 5.267 1.029 0.506 1.00 0.00 C ATOM 15 C MET A 2 5.937 -0.322 0.766 1.00 0.00 C ATOM 16 O MET A 2 7.160 -0.435 0.697 1.00 0.00 O ATOM 17 CB MET A 2 5.321 1.879 1.777 1.00 0.00 C ATOM 18 CG MET A 2 4.455 1.269 2.881 1.00 0.00 C ATOM 19 SD MET A 2 3.501 2.546 3.685 1.00 0.00 S ATOM 20 CE MET A 2 1.879 2.173 3.041 1.00 0.00 C ATOM 0 H MET A 2 3.205 1.361 0.665 1.00 0.00 H new ATOM 0 HA MET A 2 5.803 1.530 -0.300 1.00 0.00 H new ATOM 0 HB2 MET A 2 6.352 1.960 2.121 1.00 0.00 H new ATOM 0 HB3 MET A 2 4.978 2.890 1.558 1.00 0.00 H new ATOM 0 HG2 MET A 2 3.788 0.517 2.458 1.00 0.00 H new ATOM 0 HG3 MET A 2 5.086 0.761 3.611 1.00 0.00 H new ATOM 0 HE1 MET A 2 1.132 2.760 3.575 1.00 0.00 H new ATOM 0 HE2 MET A 2 1.843 2.419 1.980 1.00 0.00 H new ATOM 0 HE3 MET A 2 1.670 1.112 3.175 1.00 0.00 H new ATOM 30 N HIS A 3 5.107 -1.311 1.060 1.00 0.00 N ATOM 31 CA HIS A 3 5.604 -2.650 1.331 1.00 0.00 C ATOM 32 C HIS A 3 6.264 -3.216 0.073 1.00 0.00 C ATOM 33 O HIS A 3 6.950 -4.236 0.133 1.00 0.00 O ATOM 34 CB HIS A 3 4.487 -3.546 1.869 1.00 0.00 C ATOM 35 CG HIS A 3 4.814 -4.213 3.184 1.00 0.00 C ATOM 36 ND1 HIS A 3 5.253 -3.510 4.292 1.00 0.00 N ATOM 37 CD2 HIS A 3 4.760 -5.524 3.555 1.00 0.00 C ATOM 38 CE1 HIS A 3 5.453 -4.370 5.280 1.00 0.00 C ATOM 39 NE2 HIS A 3 5.147 -5.618 4.821 1.00 0.00 N ATOM 0 H HIS A 3 4.093 -1.213 1.117 1.00 0.00 H new ATOM 0 HA HIS A 3 6.364 -2.609 2.111 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.583 -2.949 1.991 1.00 0.00 H new ATOM 0 HB3 HIS A 3 4.264 -4.315 1.129 1.00 0.00 H new ATOM 0 HD2 HIS A 3 4.454 -6.346 2.925 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.798 -4.126 6.274 1.00 0.00 H new ATOM 0 HE2 HIS A 3 5.206 -6.481 5.362 1.00 0.00 H new ATOM 47 N ASP A 4 6.034 -2.531 -1.037 1.00 0.00 N ATOM 48 CA ASP A 4 6.598 -2.953 -2.308 1.00 0.00 C ATOM 49 C ASP A 4 8.116 -3.087 -2.169 1.00 0.00 C ATOM 50 O ASP A 4 8.755 -3.788 -2.951 1.00 0.00 O ATOM 51 CB ASP A 4 6.313 -1.926 -3.406 1.00 0.00 C ATOM 52 CG ASP A 4 4.892 -1.963 -3.972 1.00 0.00 C ATOM 53 OD1 ASP A 4 4.185 -0.944 -3.989 1.00 0.00 O ATOM 54 OD2 ASP A 4 4.511 -3.113 -4.415 1.00 0.00 O ATOM 0 H ASP A 4 5.464 -1.686 -1.083 1.00 0.00 H new ATOM 0 HA ASP A 4 6.143 -3.906 -2.578 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.504 -0.929 -3.009 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.018 -2.084 -4.222 1.00 0.00 H new ATOM 60 N PHE A 5 8.648 -2.403 -1.166 1.00 0.00 N ATOM 61 CA PHE A 5 10.079 -2.437 -0.914 1.00 0.00 C ATOM 62 C PHE A 5 10.573 -3.876 -0.752 1.00 0.00 C ATOM 63 O PHE A 5 11.737 -4.170 -1.021 1.00 0.00 O ATOM 64 CB PHE A 5 10.321 -1.677 0.392 1.00 0.00 C ATOM 65 CG PHE A 5 10.108 -2.520 1.651 1.00 0.00 C ATOM 66 CD1 PHE A 5 10.975 -3.525 1.951 1.00 0.00 C ATOM 67 CD2 PHE A 5 9.053 -2.265 2.470 1.00 0.00 C ATOM 68 CE1 PHE A 5 10.778 -4.307 3.119 1.00 0.00 C ATOM 69 CE2 PHE A 5 8.856 -3.048 3.639 1.00 0.00 C ATOM 70 CZ PHE A 5 9.723 -4.052 3.938 1.00 0.00 C ATOM 0 H PHE A 5 8.114 -1.823 -0.519 1.00 0.00 H new ATOM 0 HA PHE A 5 10.615 -1.989 -1.751 1.00 0.00 H new ATOM 0 HB2 PHE A 5 11.341 -1.292 0.393 1.00 0.00 H new ATOM 0 HB3 PHE A 5 9.655 -0.815 0.427 1.00 0.00 H new ATOM 0 HD1 PHE A 5 11.813 -3.728 1.300 1.00 0.00 H new ATOM 0 HD2 PHE A 5 8.365 -1.467 2.232 1.00 0.00 H new ATOM 0 HE1 PHE A 5 11.466 -5.105 3.357 1.00 0.00 H new ATOM 0 HE2 PHE A 5 8.018 -2.846 4.290 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.574 -4.647 4.827 1.00 0.00 H new ATOM 80 N PHE A 6 9.664 -4.734 -0.313 1.00 0.00 N ATOM 81 CA PHE A 6 9.994 -6.135 -0.113 1.00 0.00 C ATOM 82 C PHE A 6 10.084 -6.874 -1.449 1.00 0.00 C ATOM 83 O PHE A 6 10.911 -7.770 -1.613 1.00 0.00 O ATOM 84 CB PHE A 6 8.864 -6.746 0.719 1.00 0.00 C ATOM 85 CG PHE A 6 9.344 -7.520 1.948 1.00 0.00 C ATOM 86 CD1 PHE A 6 10.003 -8.700 1.793 1.00 0.00 C ATOM 87 CD2 PHE A 6 9.111 -7.029 3.195 1.00 0.00 C ATOM 88 CE1 PHE A 6 10.449 -9.418 2.934 1.00 0.00 C ATOM 89 CE2 PHE A 6 9.557 -7.748 4.335 1.00 0.00 C ATOM 90 CZ PHE A 6 10.216 -8.927 4.181 1.00 0.00 C ATOM 0 H PHE A 6 8.700 -4.486 -0.090 1.00 0.00 H new ATOM 0 HA PHE A 6 10.960 -6.222 0.385 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.194 -5.950 1.043 1.00 0.00 H new ATOM 0 HB3 PHE A 6 8.281 -7.415 0.086 1.00 0.00 H new ATOM 0 HD1 PHE A 6 10.187 -9.090 0.803 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.587 -6.093 3.318 1.00 0.00 H new ATOM 0 HE1 PHE A 6 10.973 -10.354 2.812 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.373 -7.358 5.325 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.555 -9.474 5.049 1.00 0.00 H new ATOM 100 N VAL A 7 9.222 -6.472 -2.371 1.00 0.00 N ATOM 101 CA VAL A 7 9.193 -7.085 -3.688 1.00 0.00 C ATOM 102 C VAL A 7 10.570 -6.943 -4.341 1.00 0.00 C ATOM 103 O VAL A 7 10.985 -7.803 -5.116 1.00 0.00 O ATOM 104 CB VAL A 7 8.068 -6.474 -4.526 1.00 0.00 C ATOM 105 CG1 VAL A 7 8.099 -7.008 -5.959 1.00 0.00 C ATOM 106 CG2 VAL A 7 6.705 -6.722 -3.877 1.00 0.00 C ATOM 0 H VAL A 7 8.538 -5.729 -2.232 1.00 0.00 H new ATOM 0 HA VAL A 7 8.978 -8.151 -3.609 1.00 0.00 H new ATOM 0 HB VAL A 7 8.228 -5.397 -4.567 1.00 0.00 H new ATOM 0 HG11 VAL A 7 7.289 -6.558 -6.533 1.00 0.00 H new ATOM 0 HG12 VAL A 7 9.054 -6.757 -6.420 1.00 0.00 H new ATOM 0 HG13 VAL A 7 7.976 -8.091 -5.946 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.923 -6.278 -4.492 1.00 0.00 H new ATOM 0 HG22 VAL A 7 6.533 -7.795 -3.790 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.687 -6.270 -2.885 1.00 0.00 H new ATOM 116 N GLY A 8 11.239 -5.850 -4.005 1.00 0.00 N ATOM 117 CA GLY A 8 12.560 -5.584 -4.549 1.00 0.00 C ATOM 118 C GLY A 8 13.615 -6.472 -3.886 1.00 0.00 C ATOM 119 O GLY A 8 14.711 -6.641 -4.417 1.00 0.00 O ATOM 0 H GLY A 8 10.891 -5.138 -3.363 1.00 0.00 H new ATOM 0 HA2 GLY A 8 12.556 -5.759 -5.625 1.00 0.00 H new ATOM 0 HA3 GLY A 8 12.815 -4.535 -4.398 1.00 0.00 H new ATOM 123 N LEU A 9 13.247 -7.015 -2.735 1.00 0.00 N ATOM 124 CA LEU A 9 14.148 -7.881 -1.994 1.00 0.00 C ATOM 125 C LEU A 9 14.179 -9.261 -2.653 1.00 0.00 C ATOM 126 O LEU A 9 15.135 -10.015 -2.479 1.00 0.00 O ATOM 127 CB LEU A 9 13.761 -7.915 -0.514 1.00 0.00 C ATOM 128 CG LEU A 9 14.775 -8.568 0.429 1.00 0.00 C ATOM 129 CD1 LEU A 9 14.665 -7.986 1.839 1.00 0.00 C ATOM 130 CD2 LEU A 9 14.626 -10.091 0.424 1.00 0.00 C ATOM 0 H LEU A 9 12.337 -6.872 -2.297 1.00 0.00 H new ATOM 0 HA LEU A 9 15.165 -7.489 -2.025 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.590 -6.892 -0.180 1.00 0.00 H new ATOM 0 HB3 LEU A 9 12.813 -8.444 -0.419 1.00 0.00 H new ATOM 0 HG LEU A 9 15.777 -8.341 0.064 1.00 0.00 H new ATOM 0 HD11 LEU A 9 15.396 -8.467 2.489 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.858 -6.914 1.806 1.00 0.00 H new ATOM 0 HD13 LEU A 9 13.662 -8.162 2.228 1.00 0.00 H new ATOM 0 HD21 LEU A 9 15.358 -10.530 1.102 1.00 0.00 H new ATOM 0 HD22 LEU A 9 13.621 -10.359 0.751 1.00 0.00 H new ATOM 0 HD23 LEU A 9 14.793 -10.470 -0.584 1.00 0.00 H new ATOM 142 N MET A 10 13.120 -9.551 -3.396 1.00 0.00 N ATOM 143 CA MET A 10 13.014 -10.827 -4.082 1.00 0.00 C ATOM 144 C MET A 10 13.834 -10.825 -5.374 1.00 0.00 C ATOM 145 O MET A 10 14.951 -11.341 -5.406 1.00 0.00 O ATOM 146 CB MET A 10 11.547 -11.111 -4.409 1.00 0.00 C ATOM 147 CG MET A 10 10.926 -12.050 -3.373 1.00 0.00 C ATOM 148 SD MET A 10 10.174 -11.100 -2.062 1.00 0.00 S ATOM 149 CE MET A 10 9.245 -12.385 -1.242 1.00 0.00 C ATOM 0 H MET A 10 12.328 -8.924 -3.537 1.00 0.00 H new ATOM 0 HA MET A 10 13.406 -11.604 -3.426 1.00 0.00 H new ATOM 0 HB2 MET A 10 10.989 -10.175 -4.437 1.00 0.00 H new ATOM 0 HB3 MET A 10 11.472 -11.557 -5.401 1.00 0.00 H new ATOM 0 HG2 MET A 10 10.178 -12.685 -3.848 1.00 0.00 H new ATOM 0 HG3 MET A 10 11.691 -12.709 -2.963 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.710 -11.961 -0.392 1.00 0.00 H new ATOM 0 HE2 MET A 10 8.530 -12.819 -1.941 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.927 -13.160 -0.892 1.00 0.00 H new