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+ -162:sc= -0.0243 (180deg=-0.409) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=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 2.740 -1.364 -1.435 1.00 0.00 C ATOM 4 O ASP A 1 2.834 -1.863 -2.555 1.00 0.00 O ATOM 5 CB ASP A 1 3.172 1.065 -1.228 1.00 0.00 C ATOM 6 CG ASP A 1 2.870 2.319 -2.052 1.00 0.00 C ATOM 7 OD1 ASP A 1 3.206 2.397 -3.243 1.00 0.00 O ATOM 8 OD2 ASP A 1 2.254 3.255 -1.413 1.00 0.00 O ATOM 0 H1 ASP A 1 0.639 0.781 -0.007 1.00 0.00 H new ATOM 0 H2 ASP A 1 0.820 -0.904 0.102 1.00 0.00 H new ATOM 0 H3 ASP A 1 1.980 0.122 0.799 1.00 0.00 H new ATOM 0 HA ASP A 1 1.377 0.213 -2.056 1.00 0.00 H new ATOM 0 HB2 ASP A 1 3.353 1.362 -0.195 1.00 0.00 H new ATOM 0 HB3 ASP A 1 4.095 0.619 -1.598 1.00 0.00 H new ATOM 13 N MET A 2 3.187 -1.928 -0.322 1.00 0.00 N ATOM 14 CA MET A 2 3.843 -3.224 -0.351 1.00 0.00 C ATOM 15 C MET A 2 2.957 -4.271 -1.029 1.00 0.00 C ATOM 16 O MET A 2 3.454 -5.275 -1.538 1.00 0.00 O ATOM 17 CB MET A 2 4.158 -3.669 1.078 1.00 0.00 C ATOM 18 CG MET A 2 2.887 -3.725 1.928 1.00 0.00 C ATOM 19 SD MET A 2 3.312 -3.910 3.651 1.00 0.00 S ATOM 20 CE MET A 2 2.237 -2.679 4.370 1.00 0.00 C ATOM 0 H MET A 2 3.108 -1.511 0.605 1.00 0.00 H new ATOM 0 HA MET A 2 4.766 -3.131 -0.923 1.00 0.00 H new ATOM 0 HB2 MET A 2 4.632 -4.651 1.061 1.00 0.00 H new ATOM 0 HB3 MET A 2 4.871 -2.979 1.529 1.00 0.00 H new ATOM 0 HG2 MET A 2 2.304 -2.816 1.785 1.00 0.00 H new ATOM 0 HG3 MET A 2 2.262 -4.559 1.608 1.00 0.00 H new ATOM 0 HE1 MET A 2 2.376 -2.661 5.451 1.00 0.00 H new ATOM 0 HE2 MET A 2 2.478 -1.699 3.957 1.00 0.00 H new ATOM 0 HE3 MET A 2 1.200 -2.924 4.141 1.00 0.00 H new ATOM 30 N HIS A 3 1.660 -4.002 -1.014 1.00 0.00 N ATOM 31 CA HIS A 3 0.700 -4.909 -1.620 1.00 0.00 C ATOM 32 C HIS A 3 0.867 -4.890 -3.141 1.00 0.00 C ATOM 33 O HIS A 3 0.262 -5.697 -3.845 1.00 0.00 O ATOM 34 CB HIS A 3 -0.724 -4.569 -1.176 1.00 0.00 C ATOM 35 CG HIS A 3 -1.453 -5.717 -0.519 1.00 0.00 C ATOM 36 ND1 HIS A 3 -2.308 -6.556 -1.212 1.00 0.00 N ATOM 37 CD2 HIS A 3 -1.444 -6.156 0.772 1.00 0.00 C ATOM 38 CE1 HIS A 3 -2.788 -7.455 -0.365 1.00 0.00 C ATOM 39 NE2 HIS A 3 -2.252 -7.205 0.864 1.00 0.00 N ATOM 0 H HIS A 3 1.251 -3.168 -0.592 1.00 0.00 H new ATOM 0 HA HIS A 3 0.891 -5.927 -1.280 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -0.686 -3.730 -0.481 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.295 -4.238 -2.044 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -0.876 -5.723 1.582 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -3.482 -8.247 -0.606 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -2.441 -7.737 1.714 1.00 0.00 H new ATOM 47 N ASP A 4 1.691 -3.961 -3.603 1.00 0.00 N ATOM 48 CA ASP A 4 1.946 -3.827 -5.027 1.00 0.00 C ATOM 49 C ASP A 4 2.639 -5.092 -5.538 1.00 0.00 C ATOM 50 O ASP A 4 2.461 -5.479 -6.692 1.00 0.00 O ATOM 51 CB ASP A 4 2.863 -2.637 -5.313 1.00 0.00 C ATOM 52 CG ASP A 4 2.148 -1.294 -5.474 1.00 0.00 C ATOM 53 OD1 ASP A 4 2.372 -0.564 -6.451 1.00 0.00 O ATOM 54 OD2 ASP A 4 1.319 -1.001 -4.530 1.00 0.00 O ATOM 0 H ASP A 4 2.191 -3.293 -3.016 1.00 0.00 H new ATOM 0 HA ASP A 4 0.990 -3.674 -5.528 1.00 0.00 H new ATOM 0 HB2 ASP A 4 3.586 -2.552 -4.502 1.00 0.00 H new ATOM 0 HB3 ASP A 4 3.427 -2.843 -6.223 1.00 0.00 H new ATOM 60 N PHE A 5 3.415 -5.701 -4.653 1.00 0.00 N ATOM 61 CA PHE A 5 4.136 -6.914 -5.001 1.00 0.00 C ATOM 62 C PHE A 5 3.195 -8.119 -5.039 1.00 0.00 C ATOM 63 O PHE A 5 3.469 -9.103 -5.724 1.00 0.00 O ATOM 64 CB PHE A 5 5.187 -7.137 -3.911 1.00 0.00 C ATOM 65 CG PHE A 5 5.726 -5.845 -3.293 1.00 0.00 C ATOM 66 CD1 PHE A 5 5.907 -4.743 -4.069 1.00 0.00 C ATOM 67 CD2 PHE A 5 6.025 -5.799 -1.967 1.00 0.00 C ATOM 68 CE1 PHE A 5 6.407 -3.545 -3.495 1.00 0.00 C ATOM 69 CE2 PHE A 5 6.525 -4.601 -1.393 1.00 0.00 C ATOM 70 CZ PHE A 5 6.706 -3.499 -2.169 1.00 0.00 C ATOM 0 H PHE A 5 3.560 -5.378 -3.697 1.00 0.00 H new ATOM 0 HA PHE A 5 4.588 -6.809 -5.987 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.753 -7.751 -3.122 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.019 -7.701 -4.333 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.670 -4.779 -5.122 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.882 -6.674 -1.351 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.550 -2.670 -4.111 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.762 -4.565 -0.340 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.087 -2.588 -1.732 1.00 0.00 H new ATOM 80 N PHE A 6 2.105 -8.003 -4.294 1.00 0.00 N ATOM 81 CA PHE A 6 1.122 -9.071 -4.235 1.00 0.00 C ATOM 82 C PHE A 6 0.279 -9.112 -5.511 1.00 0.00 C ATOM 83 O PHE A 6 -0.181 -10.176 -5.922 1.00 0.00 O ATOM 84 CB PHE A 6 0.209 -8.773 -3.044 1.00 0.00 C ATOM 85 CG PHE A 6 0.853 -9.045 -1.683 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.836 -8.226 -1.220 1.00 0.00 C ATOM 87 CD2 PHE A 6 0.443 -10.105 -0.936 1.00 0.00 C ATOM 88 CE1 PHE A 6 2.434 -8.479 0.043 1.00 0.00 C ATOM 89 CE2 PHE A 6 1.040 -10.357 0.327 1.00 0.00 C ATOM 90 CZ PHE A 6 2.023 -9.539 0.790 1.00 0.00 C ATOM 0 H PHE A 6 1.881 -7.186 -3.726 1.00 0.00 H new ATOM 0 HA PHE A 6 1.624 -10.033 -4.132 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.098 -7.728 -3.087 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -0.696 -9.375 -3.133 1.00 0.00 H new ATOM 0 HD1 PHE A 6 2.161 -7.384 -1.813 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.337 -10.755 -1.304 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.215 -7.830 0.410 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.714 -11.198 0.920 1.00 0.00 H new ATOM 0 HZ PHE A 6 2.477 -9.731 1.751 1.00 0.00 H new ATOM 100 N VAL A 7 0.101 -7.939 -6.102 1.00 0.00 N ATOM 101 CA VAL A 7 -0.679 -7.828 -7.323 1.00 0.00 C ATOM 102 C VAL A 7 0.065 -8.526 -8.464 1.00 0.00 C ATOM 103 O VAL A 7 -0.557 -9.025 -9.400 1.00 0.00 O ATOM 104 CB VAL A 7 -0.981 -6.357 -7.618 1.00 0.00 C ATOM 105 CG1 VAL A 7 -1.740 -6.208 -8.938 1.00 0.00 C ATOM 106 CG2 VAL A 7 -1.753 -5.714 -6.465 1.00 0.00 C ATOM 0 H VAL A 7 0.483 -7.058 -5.758 1.00 0.00 H new ATOM 0 HA VAL A 7 -1.641 -8.328 -7.209 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.031 -5.833 -7.717 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.942 -5.153 -9.124 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.137 -6.611 -9.752 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.682 -6.753 -8.880 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.955 -4.669 -6.700 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.696 -6.242 -6.319 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.160 -5.772 -5.553 1.00 0.00 H new ATOM 116 N GLY A 8 1.384 -8.539 -8.347 1.00 0.00 N ATOM 117 CA GLY A 8 2.219 -9.167 -9.357 1.00 0.00 C ATOM 118 C GLY A 8 2.162 -10.692 -9.243 1.00 0.00 C ATOM 119 O GLY A 8 2.544 -11.402 -10.173 1.00 0.00 O ATOM 0 H GLY A 8 1.896 -8.125 -7.568 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.889 -8.860 -10.349 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.249 -8.828 -9.245 1.00 0.00 H new ATOM 123 N LEU A 9 1.682 -11.151 -8.097 1.00 0.00 N ATOM 124 CA LEU A 9 1.570 -12.578 -7.850 1.00 0.00 C ATOM 125 C LEU A 9 0.274 -13.099 -8.474 1.00 0.00 C ATOM 126 O LEU A 9 0.149 -14.291 -8.751 1.00 0.00 O ATOM 127 CB LEU A 9 1.695 -12.875 -6.354 1.00 0.00 C ATOM 128 CG LEU A 9 2.751 -13.910 -5.962 1.00 0.00 C ATOM 129 CD1 LEU A 9 3.445 -13.518 -4.656 1.00 0.00 C ATOM 130 CD2 LEU A 9 2.143 -15.313 -5.889 1.00 0.00 C ATOM 0 H LEU A 9 1.366 -10.559 -7.329 1.00 0.00 H new ATOM 0 HA LEU A 9 2.392 -13.112 -8.327 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.919 -11.942 -5.836 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.726 -13.217 -5.990 1.00 0.00 H new ATOM 0 HG LEU A 9 3.515 -13.930 -6.739 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.191 -14.271 -4.400 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.933 -12.551 -4.779 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.707 -13.453 -3.857 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.915 -16.030 -5.608 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.347 -15.326 -5.144 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.733 -15.583 -6.862 1.00 0.00 H new ATOM 142 N MET A 10 -0.659 -12.180 -8.676 1.00 0.00 N ATOM 143 CA MET A 10 -1.941 -12.532 -9.262 1.00 0.00 C ATOM 144 C MET A 10 -1.824 -12.698 -10.778 1.00 0.00 C ATOM 145 O MET A 10 -2.794 -13.057 -11.444 1.00 0.00 O ATOM 146 CB MET A 10 -2.964 -11.439 -8.946 1.00 0.00 C ATOM 147 CG MET A 10 -3.983 -11.924 -7.912 1.00 0.00 C ATOM 148 SD MET A 10 -5.307 -10.737 -7.756 1.00 0.00 S ATOM 149 CE MET A 10 -6.457 -11.683 -6.772 1.00 0.00 C ATOM 0 H MET A 10 -0.553 -11.192 -8.444 1.00 0.00 H new ATOM 0 HA MET A 10 -2.266 -13.481 -8.835 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.451 -10.554 -8.569 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.480 -11.144 -9.860 1.00 0.00 H new ATOM 0 HG2 MET A 10 -4.385 -12.892 -8.212 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.495 -12.066 -6.948 1.00 0.00 H new ATOM 0 HE1 MET A 10 -7.349 -11.086 -6.580 1.00 0.00 H new ATOM 0 HE2 MET A 10 -6.736 -12.589 -7.309 1.00 0.00 H new ATOM 0 HE3 MET A 10 -5.990 -11.952 -5.825 1.00 0.00 H new TER 159 MET A 10