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+ 130:sc= 0.133 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.451 -7.136 5.299 1.00 0.00 N ATOM 2 CA GLY A 1 -10.263 -6.611 4.185 1.00 0.00 C ATOM 3 C GLY A 1 -9.359 -6.076 3.083 1.00 0.00 C ATOM 4 O GLY A 1 -8.201 -5.774 3.361 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.792 -6.736 6.196 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.532 -8.172 5.329 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.455 -6.871 5.158 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.904 -7.399 3.789 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.918 -5.818 4.545 1.00 0.00 H new ATOM 10 N LEU A 2 -9.885 -5.952 1.855 1.00 0.00 N ATOM 11 CA LEU A 2 -9.117 -5.648 0.638 1.00 0.00 C ATOM 12 C LEU A 2 -8.269 -4.372 0.724 1.00 0.00 C ATOM 13 O LEU A 2 -7.242 -4.282 0.058 1.00 0.00 O ATOM 14 CB LEU A 2 -10.058 -5.613 -0.583 1.00 0.00 C ATOM 15 CG LEU A 2 -11.013 -4.395 -0.638 1.00 0.00 C ATOM 16 CD1 LEU A 2 -10.453 -3.245 -1.490 1.00 0.00 C ATOM 17 CD2 LEU A 2 -12.372 -4.809 -1.215 1.00 0.00 C ATOM 0 H LEU A 2 -10.883 -6.063 1.676 1.00 0.00 H new ATOM 0 HA LEU A 2 -8.394 -6.456 0.524 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.453 -5.623 -1.490 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.655 -6.525 -0.589 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.122 -4.042 0.388 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.162 -2.417 -1.495 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.505 -2.909 -1.070 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.294 -3.592 -2.511 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.033 -3.943 -1.247 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.235 -5.199 -2.224 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -12.815 -5.580 -0.585 1.00 0.00 H new ATOM 29 N PHE A 3 -8.649 -3.424 1.587 1.00 0.00 N ATOM 30 CA PHE A 3 -7.919 -2.187 1.836 1.00 0.00 C ATOM 31 C PHE A 3 -6.474 -2.495 2.197 1.00 0.00 C ATOM 32 O PHE A 3 -5.538 -1.957 1.616 1.00 0.00 O ATOM 33 CB PHE A 3 -8.587 -1.503 3.032 1.00 0.00 C ATOM 34 CG PHE A 3 -8.196 -0.050 3.229 1.00 0.00 C ATOM 35 CD1 PHE A 3 -8.473 0.903 2.228 1.00 0.00 C ATOM 36 CD2 PHE A 3 -7.507 0.345 4.395 1.00 0.00 C ATOM 37 CE1 PHE A 3 -8.042 2.233 2.383 1.00 0.00 C ATOM 38 CE2 PHE A 3 -7.090 1.679 4.552 1.00 0.00 C ATOM 39 CZ PHE A 3 -7.349 2.621 3.542 1.00 0.00 C ATOM 0 H PHE A 3 -9.499 -3.503 2.146 1.00 0.00 H new ATOM 0 HA PHE A 3 -7.933 -1.554 0.949 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.669 -1.561 2.909 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.339 -2.058 3.937 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -9.017 0.612 1.341 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -7.299 -0.379 5.169 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -8.244 2.958 1.609 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -6.570 1.980 5.450 1.00 0.00 H new ATOM 0 HZ PHE A 3 -7.016 3.642 3.656 1.00 0.00 H new ATOM 49 N GLY A 4 -6.331 -3.438 3.123 1.00 0.00 N ATOM 50 CA GLY A 4 -5.058 -3.916 3.645 1.00 0.00 C ATOM 51 C GLY A 4 -4.156 -4.576 2.596 1.00 0.00 C ATOM 52 O GLY A 4 -2.974 -4.762 2.873 1.00 0.00 O ATOM 0 H GLY A 4 -7.131 -3.908 3.546 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.523 -3.078 4.091 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.252 -4.632 4.444 1.00 0.00 H new ATOM 56 N ALA A 5 -4.679 -4.926 1.411 1.00 0.00 N ATOM 57 CA ALA A 5 -3.860 -5.415 0.302 1.00 0.00 C ATOM 58 C ALA A 5 -3.296 -4.269 -0.551 1.00 0.00 C ATOM 59 O ALA A 5 -2.292 -4.464 -1.233 1.00 0.00 O ATOM 60 CB ALA A 5 -4.686 -6.366 -0.572 1.00 0.00 C ATOM 0 H ALA A 5 -5.676 -4.877 1.200 1.00 0.00 H new ATOM 0 HA ALA A 5 -3.011 -5.949 0.728 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.072 -6.728 -1.397 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.023 -7.212 0.028 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -5.551 -5.836 -0.969 1.00 0.00 H new ATOM 66 N ILE A 6 -3.938 -3.095 -0.532 1.00 0.00 N ATOM 67 CA ILE A 6 -3.540 -1.890 -1.246 1.00 0.00 C ATOM 68 C ILE A 6 -3.194 -0.773 -0.272 1.00 0.00 C ATOM 69 O ILE A 6 -2.044 -0.693 0.147 1.00 0.00 O ATOM 70 CB ILE A 6 -4.533 -1.489 -2.357 1.00 0.00 C ATOM 71 CG1 ILE A 6 -5.972 -1.794 -1.938 1.00 0.00 C ATOM 72 CG2 ILE A 6 -4.182 -2.261 -3.627 1.00 0.00 C ATOM 73 CD1 ILE A 6 -7.048 -1.078 -2.761 1.00 0.00 C ATOM 0 H ILE A 6 -4.791 -2.960 0.011 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.623 -2.111 -1.792 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.458 -0.417 -2.537 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.136 -2.869 -2.009 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.095 -1.522 -0.890 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.876 -1.988 -4.422 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -3.165 -2.015 -3.933 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.254 -3.331 -3.434 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.035 -1.356 -2.391 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -6.917 0.000 -2.671 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.958 -1.368 -3.808 1.00 0.00 H new ATOM 85 N ALA A 7 -4.174 0.085 0.033 1.00 0.00 N ATOM 86 CA ALA A 7 -4.113 1.370 0.704 1.00 0.00 C ATOM 87 C ALA A 7 -2.769 2.067 0.536 1.00 0.00 C ATOM 88 O ALA A 7 -2.620 2.802 -0.433 1.00 0.00 O ATOM 89 CB ALA A 7 -4.544 1.217 2.166 1.00 0.00 C ATOM 0 H ALA A 7 -5.137 -0.140 -0.218 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.823 2.040 0.219 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.495 2.186 2.663 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.566 0.839 2.207 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.878 0.517 2.670 1.00 0.00 H new ATOM 95 N GLY A 8 -1.786 1.798 1.402 1.00 0.00 N ATOM 96 CA GLY A 8 -0.408 2.268 1.304 1.00 0.00 C ATOM 97 C GLY A 8 0.230 2.120 -0.084 1.00 0.00 C ATOM 98 O GLY A 8 1.091 2.925 -0.440 1.00 0.00 O ATOM 0 H GLY A 8 -1.941 1.219 2.227 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.377 3.319 1.591 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.199 1.722 2.026 1.00 0.00 H new ATOM 102 N PHE A 9 -0.210 1.160 -0.914 1.00 0.00 N ATOM 103 CA PHE A 9 0.230 1.092 -2.304 1.00 0.00 C ATOM 104 C PHE A 9 -0.085 2.359 -3.098 1.00 0.00 C ATOM 105 O PHE A 9 0.695 2.730 -3.974 1.00 0.00 O ATOM 106 CB PHE A 9 -0.386 -0.123 -3.019 1.00 0.00 C ATOM 107 CG PHE A 9 0.473 -1.368 -2.995 1.00 0.00 C ATOM 108 CD1 PHE A 9 0.488 -2.208 -1.866 1.00 0.00 C ATOM 109 CD2 PHE A 9 1.272 -1.683 -4.112 1.00 0.00 C ATOM 110 CE1 PHE A 9 1.304 -3.351 -1.852 1.00 0.00 C ATOM 111 CE2 PHE A 9 2.095 -2.822 -4.093 1.00 0.00 C ATOM 112 CZ PHE A 9 2.114 -3.656 -2.961 1.00 0.00 C ATOM 0 H PHE A 9 -0.866 0.428 -0.642 1.00 0.00 H new ATOM 0 HA PHE A 9 1.314 0.989 -2.266 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.347 -0.351 -2.558 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -0.586 0.145 -4.056 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.128 -1.974 -1.010 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.252 -1.048 -4.985 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.310 -3.998 -0.987 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.713 -3.057 -4.947 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.749 -4.529 -2.943 1.00 0.00 H new ATOM 122 N ILE A 10 -1.218 2.986 -2.790 1.00 0.00 N ATOM 123 CA ILE A 10 -1.809 4.137 -3.454 1.00 0.00 C ATOM 124 C ILE A 10 -1.501 5.370 -2.611 1.00 0.00 C ATOM 125 O ILE A 10 -0.945 6.353 -3.092 1.00 0.00 O ATOM 126 CB ILE A 10 -3.342 3.904 -3.556 1.00 0.00 C ATOM 127 CG1 ILE A 10 -3.705 2.640 -4.369 1.00 0.00 C ATOM 128 CG2 ILE A 10 -4.059 5.129 -4.156 1.00 0.00 C ATOM 129 CD1 ILE A 10 -5.058 2.083 -3.917 1.00 0.00 C ATOM 0 H ILE A 10 -1.790 2.674 -2.005 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.407 4.278 -4.457 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.687 3.751 -2.533 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.741 2.881 -5.431 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.932 1.883 -4.240 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.130 4.932 -4.213 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.883 5.999 -3.524 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.672 5.323 -5.156 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.298 1.194 -4.499 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.009 1.822 -2.860 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.831 2.836 -4.070 1.00 0.00 H new