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+ -151:sc= -0.196 (180deg=-0.416) USER MOD Set 1.2: A 3 HIS : no HD1:sc= -0.258 X(o=-0.45,f=-0.47) USER MOD Single : A 2 MET CE :methyl -147:sc= -0.257 (180deg=-1.34!) 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 3.564 0.155 -0.940 1.00 0.00 C ATOM 4 O ASP A 1 4.405 -0.438 -1.614 1.00 0.00 O ATOM 5 CB ASP A 1 1.651 1.166 -2.142 1.00 0.00 C ATOM 6 CG ASP A 1 0.766 0.781 -3.329 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.459 0.970 -3.301 1.00 0.00 O ATOM 8 OD2 ASP A 1 1.392 0.258 -4.329 1.00 0.00 O ATOM 0 H1 ASP A 1 0.459 -0.565 -0.115 1.00 0.00 H new ATOM 0 H2 ASP A 1 1.909 -0.412 0.756 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.070 0.976 0.252 1.00 0.00 H new ATOM 0 HA ASP A 1 1.873 -0.941 -1.758 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.120 1.898 -1.534 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.548 1.657 -2.521 1.00 0.00 H new ATOM 13 N MET A 2 3.847 0.955 0.078 1.00 0.00 N ATOM 14 CA MET A 2 5.222 1.196 0.481 1.00 0.00 C ATOM 15 C MET A 2 5.819 -0.039 1.159 1.00 0.00 C ATOM 16 O MET A 2 7.036 -0.213 1.179 1.00 0.00 O ATOM 17 CB MET A 2 5.271 2.382 1.447 1.00 0.00 C ATOM 18 CG MET A 2 4.340 2.155 2.641 1.00 0.00 C ATOM 19 SD MET A 2 2.901 3.202 2.500 1.00 0.00 S ATOM 20 CE MET A 2 3.678 4.807 2.565 1.00 0.00 C ATOM 0 H MET A 2 3.147 1.445 0.636 1.00 0.00 H new ATOM 0 HA MET A 2 5.808 1.418 -0.411 1.00 0.00 H new ATOM 0 HB2 MET A 2 6.292 2.527 1.800 1.00 0.00 H new ATOM 0 HB3 MET A 2 4.982 3.294 0.924 1.00 0.00 H new ATOM 0 HG2 MET A 2 4.036 1.109 2.682 1.00 0.00 H new ATOM 0 HG3 MET A 2 4.867 2.371 3.570 1.00 0.00 H new ATOM 0 HE1 MET A 2 3.012 5.514 3.061 1.00 0.00 H new ATOM 0 HE2 MET A 2 4.612 4.737 3.122 1.00 0.00 H new ATOM 0 HE3 MET A 2 3.884 5.153 1.552 1.00 0.00 H new ATOM 30 N HIS A 3 4.934 -0.866 1.696 1.00 0.00 N ATOM 31 CA HIS A 3 5.358 -2.080 2.373 1.00 0.00 C ATOM 32 C HIS A 3 5.997 -3.034 1.362 1.00 0.00 C ATOM 33 O HIS A 3 6.865 -3.830 1.717 1.00 0.00 O ATOM 34 CB HIS A 3 4.191 -2.715 3.131 1.00 0.00 C ATOM 35 CG HIS A 3 2.985 -3.008 2.270 1.00 0.00 C ATOM 36 ND1 HIS A 3 1.822 -2.260 2.330 1.00 0.00 N ATOM 37 CD2 HIS A 3 2.775 -3.972 1.329 1.00 0.00 C ATOM 38 CE1 HIS A 3 0.957 -2.762 1.461 1.00 0.00 C ATOM 39 NE2 HIS A 3 1.550 -3.823 0.842 1.00 0.00 N ATOM 0 H HIS A 3 3.925 -0.719 1.676 1.00 0.00 H new ATOM 0 HA HIS A 3 6.113 -1.839 3.121 1.00 0.00 H new ATOM 0 HB2 HIS A 3 4.531 -3.643 3.589 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.893 -2.050 3.941 1.00 0.00 H new ATOM 0 HD2 HIS A 3 3.485 -4.729 1.031 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -0.042 -2.396 1.275 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.122 -4.406 0.123 1.00 0.00 H new ATOM 47 N ASP A 4 5.544 -2.922 0.122 1.00 0.00 N ATOM 48 CA ASP A 4 6.061 -3.764 -0.943 1.00 0.00 C ATOM 49 C ASP A 4 7.536 -3.434 -1.178 1.00 0.00 C ATOM 50 O ASP A 4 8.318 -4.305 -1.558 1.00 0.00 O ATOM 51 CB ASP A 4 5.307 -3.521 -2.253 1.00 0.00 C ATOM 52 CG ASP A 4 4.321 -4.623 -2.646 1.00 0.00 C ATOM 53 OD1 ASP A 4 4.232 -5.666 -1.982 1.00 0.00 O ATOM 54 OD2 ASP A 4 3.616 -4.373 -3.697 1.00 0.00 O ATOM 0 H ASP A 4 4.824 -2.260 -0.169 1.00 0.00 H new ATOM 0 HA ASP A 4 5.935 -4.804 -0.642 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.763 -2.580 -2.172 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.034 -3.401 -3.056 1.00 0.00 H new ATOM 60 N PHE A 5 7.873 -2.175 -0.942 1.00 0.00 N ATOM 61 CA PHE A 5 9.240 -1.719 -1.123 1.00 0.00 C ATOM 62 C PHE A 5 10.136 -2.205 0.018 1.00 0.00 C ATOM 63 O PHE A 5 11.349 -2.326 -0.148 1.00 0.00 O ATOM 64 CB PHE A 5 9.207 -0.189 -1.113 1.00 0.00 C ATOM 65 CG PHE A 5 10.444 0.456 -0.484 1.00 0.00 C ATOM 66 CD1 PHE A 5 11.650 0.363 -1.106 1.00 0.00 C ATOM 67 CD2 PHE A 5 10.337 1.122 0.696 1.00 0.00 C ATOM 68 CE1 PHE A 5 12.797 0.961 -0.522 1.00 0.00 C ATOM 69 CE2 PHE A 5 11.484 1.721 1.280 1.00 0.00 C ATOM 70 CZ PHE A 5 12.690 1.628 0.659 1.00 0.00 C ATOM 0 H PHE A 5 7.222 -1.456 -0.627 1.00 0.00 H new ATOM 0 HA PHE A 5 9.642 -2.111 -2.057 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.105 0.169 -2.138 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.322 0.142 -0.570 1.00 0.00 H new ATOM 0 HD1 PHE A 5 11.735 -0.166 -2.044 1.00 0.00 H new ATOM 0 HD2 PHE A 5 9.379 1.196 1.189 1.00 0.00 H new ATOM 0 HE1 PHE A 5 13.755 0.887 -1.015 1.00 0.00 H new ATOM 0 HE2 PHE A 5 11.399 2.250 2.217 1.00 0.00 H new ATOM 0 HZ PHE A 5 13.563 2.083 1.103 1.00 0.00 H new ATOM 80 N PHE A 6 9.504 -2.471 1.152 1.00 0.00 N ATOM 81 CA PHE A 6 10.228 -2.941 2.320 1.00 0.00 C ATOM 82 C PHE A 6 10.620 -4.412 2.167 1.00 0.00 C ATOM 83 O PHE A 6 11.653 -4.840 2.680 1.00 0.00 O ATOM 84 CB PHE A 6 9.286 -2.799 3.517 1.00 0.00 C ATOM 85 CG PHE A 6 9.295 -1.408 4.154 1.00 0.00 C ATOM 86 CD1 PHE A 6 9.085 -0.307 3.384 1.00 0.00 C ATOM 87 CD2 PHE A 6 9.513 -1.273 5.490 1.00 0.00 C ATOM 88 CE1 PHE A 6 9.093 0.985 3.975 1.00 0.00 C ATOM 89 CE2 PHE A 6 9.521 0.018 6.081 1.00 0.00 C ATOM 90 CZ PHE A 6 9.311 1.120 5.311 1.00 0.00 C ATOM 0 H PHE A 6 8.498 -2.370 1.286 1.00 0.00 H new ATOM 0 HA PHE A 6 11.142 -2.361 2.450 1.00 0.00 H new ATOM 0 HB2 PHE A 6 8.271 -3.034 3.197 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.561 -3.535 4.272 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.912 -0.415 2.323 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.680 -2.148 6.101 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.926 1.860 3.364 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.694 0.125 7.142 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.317 2.102 5.761 1.00 0.00 H new ATOM 100 N VAL A 7 9.775 -5.146 1.457 1.00 0.00 N ATOM 101 CA VAL A 7 10.020 -6.560 1.230 1.00 0.00 C ATOM 102 C VAL A 7 11.268 -6.723 0.360 1.00 0.00 C ATOM 103 O VAL A 7 11.976 -7.723 0.465 1.00 0.00 O ATOM 104 CB VAL A 7 8.778 -7.216 0.622 1.00 0.00 C ATOM 105 CG1 VAL A 7 9.049 -8.679 0.269 1.00 0.00 C ATOM 106 CG2 VAL A 7 7.578 -7.091 1.562 1.00 0.00 C ATOM 0 H VAL A 7 8.920 -4.788 1.032 1.00 0.00 H new ATOM 0 HA VAL A 7 10.212 -7.071 2.174 1.00 0.00 H new ATOM 0 HB VAL A 7 8.537 -6.689 -0.301 1.00 0.00 H new ATOM 0 HG11 VAL A 7 8.151 -9.122 -0.161 1.00 0.00 H new ATOM 0 HG12 VAL A 7 9.863 -8.734 -0.454 1.00 0.00 H new ATOM 0 HG13 VAL A 7 9.327 -9.225 1.170 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.708 -7.565 1.107 1.00 0.00 H new ATOM 0 HG22 VAL A 7 7.805 -7.582 2.509 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.365 -6.037 1.741 1.00 0.00 H new ATOM 116 N GLY A 8 11.500 -5.725 -0.480 1.00 0.00 N ATOM 117 CA GLY A 8 12.650 -5.745 -1.368 1.00 0.00 C ATOM 118 C GLY A 8 13.939 -5.442 -0.602 1.00 0.00 C ATOM 119 O GLY A 8 15.035 -5.700 -1.097 1.00 0.00 O ATOM 0 H GLY A 8 10.911 -4.897 -0.564 1.00 0.00 H new ATOM 0 HA2 GLY A 8 12.728 -6.721 -1.846 1.00 0.00 H new ATOM 0 HA3 GLY A 8 12.514 -5.011 -2.162 1.00 0.00 H new ATOM 123 N LEU A 9 13.766 -4.899 0.594 1.00 0.00 N ATOM 124 CA LEU A 9 14.902 -4.558 1.434 1.00 0.00 C ATOM 125 C LEU A 9 15.375 -5.810 2.176 1.00 0.00 C ATOM 126 O LEU A 9 16.528 -5.886 2.597 1.00 0.00 O ATOM 127 CB LEU A 9 14.553 -3.390 2.358 1.00 0.00 C ATOM 128 CG LEU A 9 15.499 -2.189 2.306 1.00 0.00 C ATOM 129 CD1 LEU A 9 16.908 -2.579 2.758 1.00 0.00 C ATOM 130 CD2 LEU A 9 15.500 -1.551 0.915 1.00 0.00 C ATOM 0 H LEU A 9 12.856 -4.687 1.002 1.00 0.00 H new ATOM 0 HA LEU A 9 15.737 -4.213 0.825 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.548 -3.047 2.113 1.00 0.00 H new ATOM 0 HB3 LEU A 9 14.523 -3.760 3.383 1.00 0.00 H new ATOM 0 HG LEU A 9 15.133 -1.437 3.005 1.00 0.00 H new ATOM 0 HD11 LEU A 9 17.560 -1.707 2.711 1.00 0.00 H new ATOM 0 HD12 LEU A 9 16.872 -2.950 3.782 1.00 0.00 H new ATOM 0 HD13 LEU A 9 17.298 -3.358 2.103 1.00 0.00 H new ATOM 0 HD21 LEU A 9 16.181 -0.700 0.906 1.00 0.00 H new ATOM 0 HD22 LEU A 9 15.827 -2.285 0.178 1.00 0.00 H new ATOM 0 HD23 LEU A 9 14.493 -1.213 0.669 1.00 0.00 H new ATOM 142 N MET A 10 14.462 -6.759 2.312 1.00 0.00 N ATOM 143 CA MET A 10 14.771 -8.003 2.996 1.00 0.00 C ATOM 144 C MET A 10 15.355 -9.032 2.025 1.00 0.00 C ATOM 145 O MET A 10 15.982 -10.003 2.447 1.00 0.00 O ATOM 146 CB MET A 10 13.500 -8.567 3.633 1.00 0.00 C ATOM 147 CG MET A 10 13.675 -8.744 5.143 1.00 0.00 C ATOM 148 SD MET A 10 12.106 -8.540 5.968 1.00 0.00 S ATOM 149 CE MET A 10 11.847 -10.204 6.560 1.00 0.00 C ATOM 0 H MET A 10 13.507 -6.692 1.960 1.00 0.00 H new ATOM 0 HA MET A 10 15.513 -7.796 3.767 1.00 0.00 H new ATOM 0 HB2 MET A 10 12.663 -7.898 3.436 1.00 0.00 H new ATOM 0 HB3 MET A 10 13.255 -9.526 3.177 1.00 0.00 H new ATOM 0 HG2 MET A 10 14.082 -9.732 5.357 1.00 0.00 H new ATOM 0 HG3 MET A 10 14.392 -8.016 5.522 1.00 0.00 H new ATOM 0 HE1 MET A 10 10.903 -10.254 7.103 1.00 0.00 H new ATOM 0 HE2 MET A 10 11.816 -10.891 5.714 1.00 0.00 H new ATOM 0 HE3 MET A 10 12.663 -10.485 7.225 1.00 0.00 H new TER 159 MET A 10