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+ -100:sc= 0.106 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.426 -5.806 3.917 1.00 0.00 N ATOM 2 CA GLY A 1 -13.833 -5.178 2.646 1.00 0.00 C ATOM 3 C GLY A 1 -12.610 -4.892 1.788 1.00 0.00 C ATOM 4 O GLY A 1 -11.518 -4.757 2.338 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.573 -6.834 3.859 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.420 -5.610 4.095 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.997 -5.418 4.695 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.517 -5.835 2.110 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.371 -4.252 2.845 1.00 0.00 H new ATOM 10 N LEU A 2 -12.793 -4.792 0.462 1.00 0.00 N ATOM 11 CA LEU A 2 -11.715 -4.730 -0.537 1.00 0.00 C ATOM 12 C LEU A 2 -10.691 -3.613 -0.303 1.00 0.00 C ATOM 13 O LEU A 2 -9.546 -3.744 -0.722 1.00 0.00 O ATOM 14 CB LEU A 2 -12.319 -4.639 -1.953 1.00 0.00 C ATOM 15 CG LEU A 2 -12.964 -3.273 -2.294 1.00 0.00 C ATOM 16 CD1 LEU A 2 -12.002 -2.334 -3.037 1.00 0.00 C ATOM 17 CD2 LEU A 2 -14.208 -3.475 -3.168 1.00 0.00 C ATOM 0 H LEU A 2 -13.722 -4.751 0.043 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.148 -5.655 -0.430 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.536 -4.848 -2.682 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.072 -5.419 -2.063 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.229 -2.813 -1.342 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.506 -1.392 -3.251 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.126 -2.144 -2.416 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.690 -2.799 -3.972 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.651 -2.506 -3.400 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.925 -3.975 -4.094 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.934 -4.087 -2.632 1.00 0.00 H new ATOM 29 N PHE A 3 -11.071 -2.554 0.418 1.00 0.00 N ATOM 30 CA PHE A 3 -10.210 -1.436 0.783 1.00 0.00 C ATOM 31 C PHE A 3 -8.950 -1.942 1.473 1.00 0.00 C ATOM 32 O PHE A 3 -7.833 -1.564 1.134 1.00 0.00 O ATOM 33 CB PHE A 3 -11.003 -0.586 1.776 1.00 0.00 C ATOM 34 CG PHE A 3 -10.458 0.813 1.980 1.00 0.00 C ATOM 35 CD1 PHE A 3 -10.691 1.808 1.011 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.698 1.118 3.127 1.00 0.00 C ATOM 37 CE1 PHE A 3 -10.168 3.101 1.188 1.00 0.00 C ATOM 38 CE2 PHE A 3 -9.179 2.413 3.304 1.00 0.00 C ATOM 39 CZ PHE A 3 -9.411 3.403 2.334 1.00 0.00 C ATOM 0 H PHE A 3 -12.021 -2.453 0.774 1.00 0.00 H new ATOM 0 HA PHE A 3 -9.917 -0.872 -0.102 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -12.034 -0.514 1.431 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -11.024 -1.098 2.738 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -11.272 1.577 0.131 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.514 0.357 3.871 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -10.348 3.863 0.444 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.602 2.647 4.186 1.00 0.00 H new ATOM 0 HZ PHE A 3 -9.008 4.396 2.469 1.00 0.00 H new ATOM 49 N GLY A 4 -9.176 -2.862 2.407 1.00 0.00 N ATOM 50 CA GLY A 4 -8.149 -3.529 3.197 1.00 0.00 C ATOM 51 C GLY A 4 -7.201 -4.414 2.381 1.00 0.00 C ATOM 52 O GLY A 4 -6.182 -4.831 2.923 1.00 0.00 O ATOM 0 H GLY A 4 -10.118 -3.175 2.642 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.562 -2.774 3.720 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.633 -4.141 3.958 1.00 0.00 H new ATOM 56 N ALA A 5 -7.509 -4.706 1.108 1.00 0.00 N ATOM 57 CA ALA A 5 -6.587 -5.388 0.202 1.00 0.00 C ATOM 58 C ALA A 5 -5.715 -4.402 -0.588 1.00 0.00 C ATOM 59 O ALA A 5 -4.696 -4.815 -1.138 1.00 0.00 O ATOM 60 CB ALA A 5 -7.373 -6.277 -0.767 1.00 0.00 C ATOM 0 H ALA A 5 -8.406 -4.474 0.682 1.00 0.00 H new ATOM 0 HA ALA A 5 -5.921 -5.999 0.811 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.681 -6.783 -1.440 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -7.938 -7.019 -0.203 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -8.060 -5.663 -1.348 1.00 0.00 H new ATOM 66 N ILE A 6 -6.109 -3.123 -0.662 1.00 0.00 N ATOM 67 CA ILE A 6 -5.367 -2.055 -1.315 1.00 0.00 C ATOM 68 C ILE A 6 -4.941 -1.004 -0.293 1.00 0.00 C ATOM 69 O ILE A 6 -4.005 -1.269 0.452 1.00 0.00 O ATOM 70 CB ILE A 6 -6.072 -1.513 -2.573 1.00 0.00 C ATOM 71 CG1 ILE A 6 -7.589 -1.492 -2.397 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.674 -2.394 -3.753 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.333 -0.626 -3.419 1.00 0.00 C ATOM 0 H ILE A 6 -6.985 -2.801 -0.252 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.442 -2.466 -1.720 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.763 -0.483 -2.751 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.964 -2.513 -2.463 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.821 -1.131 -1.395 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.161 -2.031 -4.658 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.592 -2.360 -3.884 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.984 -3.421 -3.561 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.404 -0.668 -3.221 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.990 0.406 -3.340 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.135 -0.998 -4.424 1.00 0.00 H new ATOM 85 N ALA A 7 -5.602 0.162 -0.289 1.00 0.00 N ATOM 86 CA ALA A 7 -5.333 1.410 0.420 1.00 0.00 C ATOM 87 C ALA A 7 -3.851 1.669 0.737 1.00 0.00 C ATOM 88 O ALA A 7 -3.199 2.391 -0.019 1.00 0.00 O ATOM 89 CB ALA A 7 -6.249 1.499 1.647 1.00 0.00 C ATOM 0 H ALA A 7 -6.444 0.258 -0.857 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.571 2.229 -0.259 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.053 2.429 2.181 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.290 1.478 1.326 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.056 0.654 2.308 1.00 0.00 H new ATOM 95 N GLY A 8 -3.300 1.029 1.777 1.00 0.00 N ATOM 96 CA GLY A 8 -1.870 0.965 2.072 1.00 0.00 C ATOM 97 C GLY A 8 -1.002 0.661 0.841 1.00 0.00 C ATOM 98 O GLY A 8 0.124 1.148 0.751 1.00 0.00 O ATOM 0 H GLY A 8 -3.864 0.523 2.460 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.554 1.914 2.504 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.697 0.198 2.827 1.00 0.00 H new ATOM 102 N PHE A 9 -1.528 -0.093 -0.134 1.00 0.00 N ATOM 103 CA PHE A 9 -0.897 -0.345 -1.424 1.00 0.00 C ATOM 104 C PHE A 9 -0.588 0.945 -2.191 1.00 0.00 C ATOM 105 O PHE A 9 0.460 1.058 -2.821 1.00 0.00 O ATOM 106 CB PHE A 9 -1.817 -1.227 -2.273 1.00 0.00 C ATOM 107 CG PHE A 9 -1.134 -1.762 -3.514 1.00 0.00 C ATOM 108 CD1 PHE A 9 -0.210 -2.818 -3.403 1.00 0.00 C ATOM 109 CD2 PHE A 9 -1.379 -1.175 -4.770 1.00 0.00 C ATOM 110 CE1 PHE A 9 0.466 -3.287 -4.542 1.00 0.00 C ATOM 111 CE2 PHE A 9 -0.704 -1.645 -5.910 1.00 0.00 C ATOM 112 CZ PHE A 9 0.219 -2.701 -5.797 1.00 0.00 C ATOM 0 H PHE A 9 -2.432 -0.556 -0.038 1.00 0.00 H new ATOM 0 HA PHE A 9 0.052 -0.845 -1.230 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.170 -2.063 -1.669 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.695 -0.652 -2.566 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.020 -3.269 -2.440 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.086 -0.363 -4.858 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.175 -4.097 -4.454 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -0.894 -1.195 -6.873 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.738 -3.061 -6.673 1.00 0.00 H new ATOM 122 N ILE A 10 -1.515 1.902 -2.157 1.00 0.00 N ATOM 123 CA ILE A 10 -1.409 3.181 -2.839 1.00 0.00 C ATOM 124 C ILE A 10 -0.661 4.169 -1.942 1.00 0.00 C ATOM 125 O ILE A 10 0.161 4.939 -2.433 1.00 0.00 O ATOM 126 CB ILE A 10 -2.825 3.681 -3.223 1.00 0.00 C ATOM 127 CG1 ILE A 10 -3.551 2.701 -4.178 1.00 0.00 C ATOM 128 CG2 ILE A 10 -2.744 5.043 -3.922 1.00 0.00 C ATOM 129 CD1 ILE A 10 -4.566 1.819 -3.450 1.00 0.00 C ATOM 0 H ILE A 10 -2.386 1.800 -1.636 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.840 3.080 -3.763 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.387 3.756 -2.292 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.060 3.268 -4.957 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.814 2.069 -4.674 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.748 5.378 -4.184 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.283 5.769 -3.252 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.144 4.952 -4.827 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.046 1.151 -4.165 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.056 1.229 -2.689 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.321 2.447 -2.977 1.00 0.00 H new