USER MOD reduce.3.24.130724 H: found=0, std=0, add=72, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 72 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 GLY N :NH3+ 149:sc= 0.0956 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.454 -6.720 5.025 1.00 0.00 N ATOM 2 CA GLY A 1 -11.180 -6.040 3.935 1.00 0.00 C ATOM 3 C GLY A 1 -10.200 -5.593 2.860 1.00 0.00 C ATOM 4 O GLY A 1 -9.030 -5.391 3.177 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.950 -6.560 5.925 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.411 -7.741 4.830 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.488 -6.339 5.090 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.922 -6.713 3.506 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.720 -5.179 4.328 1.00 0.00 H new ATOM 10 N LEU A 2 -10.670 -5.436 1.613 1.00 0.00 N ATOM 11 CA LEU A 2 -9.831 -5.220 0.425 1.00 0.00 C ATOM 12 C LEU A 2 -8.874 -4.027 0.537 1.00 0.00 C ATOM 13 O LEU A 2 -7.802 -4.054 -0.061 1.00 0.00 O ATOM 14 CB LEU A 2 -10.715 -5.120 -0.835 1.00 0.00 C ATOM 15 CG LEU A 2 -11.569 -3.833 -0.943 1.00 0.00 C ATOM 16 CD1 LEU A 2 -10.880 -2.737 -1.770 1.00 0.00 C ATOM 17 CD2 LEU A 2 -12.927 -4.145 -1.584 1.00 0.00 C ATOM 0 H LEU A 2 -11.667 -5.456 1.398 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.181 -6.091 0.345 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.074 -5.186 -1.714 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.382 -5.982 -0.861 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.701 -3.464 0.074 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.522 -1.857 -1.814 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.931 -2.472 -1.304 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.698 -3.104 -2.780 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.516 -3.230 -1.653 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.773 -4.553 -2.583 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.459 -4.874 -0.972 1.00 0.00 H new ATOM 29 N PHE A 3 -9.219 -3.019 1.346 1.00 0.00 N ATOM 30 CA PHE A 3 -8.396 -1.846 1.612 1.00 0.00 C ATOM 31 C PHE A 3 -7.015 -2.274 2.084 1.00 0.00 C ATOM 32 O PHE A 3 -5.996 -1.856 1.551 1.00 0.00 O ATOM 33 CB PHE A 3 -9.084 -1.055 2.728 1.00 0.00 C ATOM 34 CG PHE A 3 -8.593 0.372 2.894 1.00 0.00 C ATOM 35 CD1 PHE A 3 -8.704 1.290 1.829 1.00 0.00 C ATOM 36 CD2 PHE A 3 -7.983 0.776 4.099 1.00 0.00 C ATOM 37 CE1 PHE A 3 -8.181 2.589 1.961 1.00 0.00 C ATOM 38 CE2 PHE A 3 -7.474 2.080 4.233 1.00 0.00 C ATOM 39 CZ PHE A 3 -7.564 2.983 3.160 1.00 0.00 C ATOM 0 H PHE A 3 -10.108 -3.002 1.847 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.284 -1.246 0.709 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -10.156 -1.035 2.532 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.942 -1.585 3.670 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -9.191 0.995 0.911 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -7.906 0.081 4.922 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.254 3.285 1.139 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -7.014 2.387 5.160 1.00 0.00 H new ATOM 0 HZ PHE A 3 -7.159 3.979 3.257 1.00 0.00 H new ATOM 49 N GLY A 4 -7.028 -3.185 3.052 1.00 0.00 N ATOM 50 CA GLY A 4 -5.850 -3.759 3.688 1.00 0.00 C ATOM 51 C GLY A 4 -4.969 -4.593 2.752 1.00 0.00 C ATOM 52 O GLY A 4 -3.872 -4.962 3.160 1.00 0.00 O ATOM 0 H GLY A 4 -7.898 -3.559 3.430 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.250 -2.952 4.109 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.170 -4.386 4.520 1.00 0.00 H new ATOM 56 N ALA A 5 -5.416 -4.895 1.524 1.00 0.00 N ATOM 57 CA ALA A 5 -4.563 -5.506 0.504 1.00 0.00 C ATOM 58 C ALA A 5 -3.815 -4.453 -0.329 1.00 0.00 C ATOM 59 O ALA A 5 -2.787 -4.771 -0.920 1.00 0.00 O ATOM 60 CB ALA A 5 -5.409 -6.400 -0.409 1.00 0.00 C ATOM 0 H ALA A 5 -6.373 -4.723 1.215 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.812 -6.108 1.015 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.771 -6.853 -1.167 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.880 -7.184 0.184 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -6.179 -5.800 -0.894 1.00 0.00 H new ATOM 66 N ILE A 6 -4.348 -3.228 -0.414 1.00 0.00 N ATOM 67 CA ILE A 6 -3.785 -2.086 -1.121 1.00 0.00 C ATOM 68 C ILE A 6 -3.443 -0.954 -0.165 1.00 0.00 C ATOM 69 O ILE A 6 -2.347 -0.954 0.386 1.00 0.00 O ATOM 70 CB ILE A 6 -4.631 -1.674 -2.344 1.00 0.00 C ATOM 71 CG1 ILE A 6 -6.122 -1.864 -2.065 1.00 0.00 C ATOM 72 CG2 ILE A 6 -4.200 -2.526 -3.535 1.00 0.00 C ATOM 73 CD1 ILE A 6 -7.053 -1.131 -3.036 1.00 0.00 C ATOM 0 H ILE A 6 -5.234 -3.001 0.037 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.832 -2.391 -1.553 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.470 -0.618 -2.561 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.351 -2.929 -2.098 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.335 -1.523 -1.052 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.787 -2.250 -4.411 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.143 -2.358 -3.739 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.362 -3.579 -3.307 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.090 -1.323 -2.761 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.858 -0.060 -2.989 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.875 -1.488 -4.050 1.00 0.00 H new ATOM 85 N ALA A 7 -4.364 0.003 -0.021 1.00 0.00 N ATOM 86 CA ALA A 7 -4.259 1.308 0.606 1.00 0.00 C ATOM 87 C ALA A 7 -2.850 1.878 0.577 1.00 0.00 C ATOM 88 O ALA A 7 -2.525 2.560 -0.386 1.00 0.00 O ATOM 89 CB ALA A 7 -4.861 1.257 2.013 1.00 0.00 C ATOM 0 H ALA A 7 -5.305 -0.143 -0.385 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.843 2.013 0.014 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.780 2.239 2.479 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.911 0.971 1.949 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -4.321 0.524 2.613 1.00 0.00 H new ATOM 95 N GLY A 8 -2.001 1.575 1.563 1.00 0.00 N ATOM 96 CA GLY A 8 -0.599 1.966 1.601 1.00 0.00 C ATOM 97 C GLY A 8 0.164 1.679 0.300 1.00 0.00 C ATOM 98 O GLY A 8 1.037 2.466 -0.069 1.00 0.00 O ATOM 0 H GLY A 8 -2.285 1.034 2.380 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.535 3.032 1.820 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.108 1.442 2.421 1.00 0.00 H new ATOM 102 N PHE A 9 -0.197 0.648 -0.481 1.00 0.00 N ATOM 103 CA PHE A 9 0.453 0.399 -1.768 1.00 0.00 C ATOM 104 C PHE A 9 0.225 1.544 -2.771 1.00 0.00 C ATOM 105 O PHE A 9 0.918 1.613 -3.786 1.00 0.00 O ATOM 106 CB PHE A 9 -0.040 -0.931 -2.356 1.00 0.00 C ATOM 107 CG PHE A 9 0.613 -2.184 -1.794 1.00 0.00 C ATOM 108 CD1 PHE A 9 0.681 -2.420 -0.405 1.00 0.00 C ATOM 109 CD2 PHE A 9 1.160 -3.132 -2.680 1.00 0.00 C ATOM 110 CE1 PHE A 9 1.301 -3.580 0.087 1.00 0.00 C ATOM 111 CE2 PHE A 9 1.773 -4.296 -2.188 1.00 0.00 C ATOM 112 CZ PHE A 9 1.848 -4.520 -0.802 1.00 0.00 C ATOM 0 H PHE A 9 -0.930 -0.019 -0.242 1.00 0.00 H new ATOM 0 HA PHE A 9 1.526 0.343 -1.586 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.116 -1.001 -2.195 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.121 -0.912 -3.434 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.254 -1.705 0.283 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.108 -2.963 -3.745 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.357 -3.750 1.152 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.187 -5.019 -2.875 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.325 -5.412 -0.422 1.00 0.00 H new ATOM 122 N ILE A 10 -0.718 2.442 -2.483 1.00 0.00 N ATOM 123 CA ILE A 10 -1.093 3.617 -3.250 1.00 0.00 C ATOM 124 C ILE A 10 -0.782 4.850 -2.403 1.00 0.00 C ATOM 125 O ILE A 10 -0.068 5.748 -2.838 1.00 0.00 O ATOM 126 CB ILE A 10 -2.600 3.514 -3.631 1.00 0.00 C ATOM 127 CG1 ILE A 10 -2.898 2.475 -4.735 1.00 0.00 C ATOM 128 CG2 ILE A 10 -3.151 4.864 -4.134 1.00 0.00 C ATOM 129 CD1 ILE A 10 -2.710 1.020 -4.299 1.00 0.00 C ATOM 0 H ILE A 10 -1.281 2.353 -1.637 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.531 3.693 -4.181 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.085 3.202 -2.706 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.924 2.610 -5.077 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.249 2.673 -5.588 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.205 4.754 -4.390 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.045 5.615 -3.351 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.594 5.178 -5.016 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.940 0.358 -5.133 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.678 0.864 -3.986 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.378 0.800 -3.467 1.00 0.00 H new