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 Single : A 1 ASP N :NH3+ -163:sc= -0.0417 (180deg=-0.358) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -1.28 X(o=-1.3,f=-1.3) 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 1.294 0.784 -2.304 1.00 0.00 C ATOM 4 O ASP A 1 1.887 1.476 -3.130 1.00 0.00 O ATOM 5 CB ASP A 1 2.276 -1.424 -1.766 1.00 0.00 C ATOM 6 CG ASP A 1 3.688 -1.985 -1.582 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.009 -2.578 -0.541 1.00 0.00 O ATOM 8 OD2 ASP A 1 4.486 -1.791 -2.576 1.00 0.00 O ATOM 0 H1 ASP A 1 1.955 -0.268 0.783 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.941 0.951 0.174 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.543 -0.683 -0.065 1.00 0.00 H new ATOM 0 HA ASP A 1 3.044 0.456 -1.054 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.571 -2.084 -1.261 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.028 -1.445 -2.827 1.00 0.00 H new ATOM 13 N MET A 2 -0.023 0.648 -2.244 1.00 0.00 N ATOM 14 CA MET A 2 -0.889 1.335 -3.187 1.00 0.00 C ATOM 15 C MET A 2 -0.950 2.834 -2.884 1.00 0.00 C ATOM 16 O MET A 2 -1.372 3.624 -3.727 1.00 0.00 O ATOM 17 CB MET A 2 -2.297 0.741 -3.112 1.00 0.00 C ATOM 18 CG MET A 2 -3.001 0.829 -4.468 1.00 0.00 C ATOM 19 SD MET A 2 -3.219 -0.806 -5.150 1.00 0.00 S ATOM 20 CE MET A 2 -1.637 -1.021 -5.949 1.00 0.00 C ATOM 0 H MET A 2 -0.511 0.073 -1.557 1.00 0.00 H new ATOM 0 HA MET A 2 -0.482 1.203 -4.189 1.00 0.00 H new ATOM 0 HB2 MET A 2 -2.240 -0.300 -2.794 1.00 0.00 H new ATOM 0 HB3 MET A 2 -2.880 1.272 -2.360 1.00 0.00 H new ATOM 0 HG2 MET A 2 -3.969 1.316 -4.353 1.00 0.00 H new ATOM 0 HG3 MET A 2 -2.415 1.442 -5.152 1.00 0.00 H new ATOM 0 HE1 MET A 2 -1.602 -1.999 -6.430 1.00 0.00 H new ATOM 0 HE2 MET A 2 -1.500 -0.243 -6.700 1.00 0.00 H new ATOM 0 HE3 MET A 2 -0.842 -0.953 -5.206 1.00 0.00 H new ATOM 30 N HIS A 3 -0.524 3.179 -1.678 1.00 0.00 N ATOM 31 CA HIS A 3 -0.525 4.569 -1.253 1.00 0.00 C ATOM 32 C HIS A 3 0.411 5.380 -2.151 1.00 0.00 C ATOM 33 O HIS A 3 0.375 6.610 -2.141 1.00 0.00 O ATOM 34 CB HIS A 3 -0.170 4.684 0.230 1.00 0.00 C ATOM 35 CG HIS A 3 -1.126 5.540 1.026 1.00 0.00 C ATOM 36 ND1 HIS A 3 -0.921 6.892 1.239 1.00 0.00 N ATOM 37 CD2 HIS A 3 -2.294 5.224 1.655 1.00 0.00 C ATOM 38 CE1 HIS A 3 -1.926 7.358 1.967 1.00 0.00 C ATOM 39 NE2 HIS A 3 -2.775 6.322 2.224 1.00 0.00 N ATOM 0 H HIS A 3 -0.176 2.520 -0.981 1.00 0.00 H new ATOM 0 HA HIS A 3 -1.527 4.985 -1.360 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -0.144 3.685 0.665 1.00 0.00 H new ATOM 0 HB3 HIS A 3 0.834 5.098 0.322 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -2.750 4.246 1.685 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -2.051 8.378 2.298 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -3.638 6.381 2.765 1.00 0.00 H new ATOM 47 N ASP A 4 1.226 4.660 -2.907 1.00 0.00 N ATOM 48 CA ASP A 4 2.170 5.298 -3.810 1.00 0.00 C ATOM 49 C ASP A 4 1.406 6.177 -4.802 1.00 0.00 C ATOM 50 O ASP A 4 1.988 7.058 -5.432 1.00 0.00 O ATOM 51 CB ASP A 4 2.957 4.257 -4.609 1.00 0.00 C ATOM 52 CG ASP A 4 4.347 3.935 -4.058 1.00 0.00 C ATOM 53 OD1 ASP A 4 4.817 4.567 -3.101 1.00 0.00 O ATOM 54 OD2 ASP A 4 4.964 2.976 -4.662 1.00 0.00 O ATOM 0 H ASP A 4 1.253 3.640 -2.913 1.00 0.00 H new ATOM 0 HA ASP A 4 2.861 5.891 -3.211 1.00 0.00 H new ATOM 0 HB2 ASP A 4 2.376 3.336 -4.648 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.062 4.611 -5.634 1.00 0.00 H new ATOM 60 N PHE A 5 0.113 5.907 -4.909 1.00 0.00 N ATOM 61 CA PHE A 5 -0.737 6.662 -5.814 1.00 0.00 C ATOM 62 C PHE A 5 -0.643 8.163 -5.529 1.00 0.00 C ATOM 63 O PHE A 5 -0.879 8.982 -6.416 1.00 0.00 O ATOM 64 CB PHE A 5 -2.174 6.198 -5.569 1.00 0.00 C ATOM 65 CG PHE A 5 -2.860 6.891 -4.390 1.00 0.00 C ATOM 66 CD1 PHE A 5 -3.186 8.209 -4.472 1.00 0.00 C ATOM 67 CD2 PHE A 5 -3.143 6.189 -3.260 1.00 0.00 C ATOM 68 CE1 PHE A 5 -3.822 8.852 -3.377 1.00 0.00 C ATOM 69 CE2 PHE A 5 -3.780 6.832 -2.166 1.00 0.00 C ATOM 70 CZ PHE A 5 -4.106 8.150 -2.247 1.00 0.00 C ATOM 0 H PHE A 5 -0.367 5.176 -4.384 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.425 6.494 -6.845 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.760 6.373 -6.471 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.173 5.122 -5.394 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.961 8.766 -5.369 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.883 5.143 -3.195 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -4.080 9.899 -3.441 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.006 6.274 -1.269 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.590 8.639 -1.415 1.00 0.00 H new ATOM 80 N PHE A 6 -0.296 8.477 -4.290 1.00 0.00 N ATOM 81 CA PHE A 6 -0.168 9.864 -3.878 1.00 0.00 C ATOM 82 C PHE A 6 1.121 10.482 -4.425 1.00 0.00 C ATOM 83 O PHE A 6 1.157 11.669 -4.746 1.00 0.00 O ATOM 84 CB PHE A 6 -0.115 9.874 -2.349 1.00 0.00 C ATOM 85 CG PHE A 6 -1.461 10.162 -1.681 1.00 0.00 C ATOM 86 CD1 PHE A 6 -2.279 11.123 -2.187 1.00 0.00 C ATOM 87 CD2 PHE A 6 -1.839 9.456 -0.582 1.00 0.00 C ATOM 88 CE1 PHE A 6 -3.528 11.391 -1.567 1.00 0.00 C ATOM 89 CE2 PHE A 6 -3.089 9.723 0.038 1.00 0.00 C ATOM 90 CZ PHE A 6 -3.907 10.685 -0.468 1.00 0.00 C ATOM 0 H PHE A 6 -0.099 7.795 -3.558 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.008 10.444 -4.260 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.252 8.908 -2.002 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.607 10.624 -2.026 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.979 11.683 -3.061 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.189 8.693 -0.181 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.177 12.155 -1.968 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.390 9.162 0.911 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.857 10.888 0.003 1.00 0.00 H new ATOM 100 N VAL A 7 2.147 9.649 -4.515 1.00 0.00 N ATOM 101 CA VAL A 7 3.434 10.098 -5.017 1.00 0.00 C ATOM 102 C VAL A 7 3.284 10.529 -6.478 1.00 0.00 C ATOM 103 O VAL A 7 4.013 11.400 -6.949 1.00 0.00 O ATOM 104 CB VAL A 7 4.483 9.001 -4.822 1.00 0.00 C ATOM 105 CG1 VAL A 7 5.792 9.363 -5.528 1.00 0.00 C ATOM 106 CG2 VAL A 7 4.720 8.727 -3.336 1.00 0.00 C ATOM 0 H VAL A 7 2.113 8.665 -4.249 1.00 0.00 H new ATOM 0 HA VAL A 7 3.782 10.965 -4.456 1.00 0.00 H new ATOM 0 HB VAL A 7 4.099 8.086 -5.274 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.521 8.567 -5.374 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.608 9.485 -6.595 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.181 10.295 -5.118 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.470 7.943 -3.226 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.072 9.637 -2.850 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.788 8.405 -2.872 1.00 0.00 H new ATOM 116 N GLY A 8 2.334 9.899 -7.153 1.00 0.00 N ATOM 117 CA GLY A 8 2.079 10.206 -8.550 1.00 0.00 C ATOM 118 C GLY A 8 1.341 11.539 -8.692 1.00 0.00 C ATOM 119 O GLY A 8 1.314 12.125 -9.773 1.00 0.00 O ATOM 0 H GLY A 8 1.731 9.177 -6.758 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.022 10.248 -9.095 1.00 0.00 H new ATOM 0 HA3 GLY A 8 1.487 9.409 -8.999 1.00 0.00 H new ATOM 123 N LEU A 9 0.761 11.979 -7.585 1.00 0.00 N ATOM 124 CA LEU A 9 0.025 13.232 -7.573 1.00 0.00 C ATOM 125 C LEU A 9 1.008 14.395 -7.426 1.00 0.00 C ATOM 126 O LEU A 9 0.700 15.524 -7.804 1.00 0.00 O ATOM 127 CB LEU A 9 -1.061 13.205 -6.495 1.00 0.00 C ATOM 128 CG LEU A 9 -2.361 13.936 -6.834 1.00 0.00 C ATOM 129 CD1 LEU A 9 -3.536 13.361 -6.041 1.00 0.00 C ATOM 130 CD2 LEU A 9 -2.212 15.445 -6.626 1.00 0.00 C ATOM 0 H LEU A 9 0.786 11.490 -6.690 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.499 13.375 -8.518 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.300 12.165 -6.274 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.651 13.639 -5.583 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.577 13.777 -7.890 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.448 13.898 -6.301 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.656 12.305 -6.283 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -3.342 13.469 -4.974 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.150 15.941 -6.874 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.960 15.646 -5.585 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.419 15.825 -7.271 1.00 0.00 H new ATOM 142 N MET A 10 2.172 14.078 -6.877 1.00 0.00 N ATOM 143 CA MET A 10 3.202 15.083 -6.675 1.00 0.00 C ATOM 144 C MET A 10 4.120 15.178 -7.895 1.00 0.00 C ATOM 145 O MET A 10 3.653 15.147 -9.033 1.00 0.00 O ATOM 146 CB MET A 10 4.030 14.725 -5.440 1.00 0.00 C ATOM 147 CG MET A 10 3.360 15.238 -4.163 1.00 0.00 C ATOM 148 SD MET A 10 4.547 15.294 -2.831 1.00 0.00 S ATOM 149 CE MET A 10 3.510 15.916 -1.518 1.00 0.00 C ATOM 0 H MET A 10 2.424 13.140 -6.566 1.00 0.00 H new ATOM 0 HA MET A 10 2.718 16.049 -6.531 1.00 0.00 H new ATOM 0 HB2 MET A 10 4.153 13.644 -5.381 1.00 0.00 H new ATOM 0 HB3 MET A 10 5.028 15.155 -5.529 1.00 0.00 H new ATOM 0 HG2 MET A 10 2.946 16.232 -4.334 1.00 0.00 H new ATOM 0 HG3 MET A 10 2.528 14.588 -3.893 1.00 0.00 H new ATOM 0 HE1 MET A 10 4.098 16.012 -0.605 1.00 0.00 H new ATOM 0 HE2 MET A 10 3.113 16.892 -1.799 1.00 0.00 H new ATOM 0 HE3 MET A 10 2.685 15.224 -1.347 1.00 0.00 H new