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+ 140:sc= 0.0914 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.738 -6.106 3.888 1.00 0.00 N ATOM 2 CA GLY A 1 -13.236 -5.410 2.687 1.00 0.00 C ATOM 3 C GLY A 1 -12.072 -5.032 1.782 1.00 0.00 C ATOM 4 O GLY A 1 -10.959 -4.876 2.281 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.272 -5.786 4.721 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.861 -7.132 3.771 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.729 -5.891 4.020 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.933 -6.052 2.148 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.787 -4.515 2.978 1.00 0.00 H new ATOM 10 N LEU A 2 -12.329 -4.883 0.474 1.00 0.00 N ATOM 11 CA LEU A 2 -11.308 -4.744 -0.575 1.00 0.00 C ATOM 12 C LEU A 2 -10.313 -3.599 -0.348 1.00 0.00 C ATOM 13 O LEU A 2 -9.178 -3.688 -0.801 1.00 0.00 O ATOM 14 CB LEU A 2 -11.992 -4.628 -1.952 1.00 0.00 C ATOM 15 CG LEU A 2 -12.732 -3.291 -2.203 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.866 -2.280 -2.970 1.00 0.00 C ATOM 17 CD2 LEU A 2 -14.024 -3.532 -2.993 1.00 0.00 C ATOM 0 H LEU A 2 -13.280 -4.855 0.106 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.700 -5.648 -0.536 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.238 -4.760 -2.728 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.705 -5.446 -2.057 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.961 -2.874 -1.222 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.429 -1.359 -3.121 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.965 -2.064 -2.396 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.589 -2.699 -3.937 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.531 -2.582 -3.160 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.784 -3.989 -3.953 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.677 -4.197 -2.428 1.00 0.00 H new ATOM 29 N PHE A 3 -10.701 -2.564 0.404 1.00 0.00 N ATOM 30 CA PHE A 3 -9.856 -1.435 0.775 1.00 0.00 C ATOM 31 C PHE A 3 -8.570 -1.927 1.430 1.00 0.00 C ATOM 32 O PHE A 3 -7.467 -1.517 1.080 1.00 0.00 O ATOM 33 CB PHE A 3 -10.654 -0.616 1.791 1.00 0.00 C ATOM 34 CG PHE A 3 -10.166 0.806 1.976 1.00 0.00 C ATOM 35 CD1 PHE A 3 -10.613 1.824 1.111 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.251 1.114 3.002 1.00 0.00 C ATOM 37 CE1 PHE A 3 -10.150 3.142 1.274 1.00 0.00 C ATOM 38 CE2 PHE A 3 -8.791 2.432 3.165 1.00 0.00 C ATOM 39 CZ PHE A 3 -9.239 3.446 2.301 1.00 0.00 C ATOM 0 H PHE A 3 -11.646 -2.491 0.782 1.00 0.00 H new ATOM 0 HA PHE A 3 -9.586 -0.848 -0.103 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -11.698 -0.590 1.478 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.622 -1.125 2.754 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -11.312 1.592 0.321 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.902 0.336 3.665 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -10.494 3.921 0.610 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.093 2.666 3.955 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.884 4.458 2.426 1.00 0.00 H new ATOM 49 N GLY A 4 -8.756 -2.868 2.353 1.00 0.00 N ATOM 50 CA GLY A 4 -7.701 -3.525 3.111 1.00 0.00 C ATOM 51 C GLY A 4 -6.766 -4.396 2.265 1.00 0.00 C ATOM 52 O GLY A 4 -5.730 -4.808 2.778 1.00 0.00 O ATOM 0 H GLY A 4 -9.686 -3.206 2.601 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.109 -2.765 3.621 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.156 -4.145 3.883 1.00 0.00 H new ATOM 56 N ALA A 5 -7.099 -4.680 0.996 1.00 0.00 N ATOM 57 CA ALA A 5 -6.184 -5.347 0.070 1.00 0.00 C ATOM 58 C ALA A 5 -5.295 -4.345 -0.681 1.00 0.00 C ATOM 59 O ALA A 5 -4.278 -4.749 -1.240 1.00 0.00 O ATOM 60 CB ALA A 5 -6.985 -6.199 -0.922 1.00 0.00 C ATOM 0 H ALA A 5 -8.006 -4.453 0.589 1.00 0.00 H new ATOM 0 HA ALA A 5 -5.524 -5.989 0.654 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.301 -6.695 -1.611 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -7.558 -6.949 -0.377 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.666 -5.560 -1.484 1.00 0.00 H new ATOM 66 N ILE A 6 -5.678 -3.061 -0.719 1.00 0.00 N ATOM 67 CA ILE A 6 -4.952 -1.977 -1.366 1.00 0.00 C ATOM 68 C ILE A 6 -4.489 -0.938 -0.348 1.00 0.00 C ATOM 69 O ILE A 6 -3.509 -1.197 0.343 1.00 0.00 O ATOM 70 CB ILE A 6 -5.690 -1.429 -2.605 1.00 0.00 C ATOM 71 CG1 ILE A 6 -7.205 -1.440 -2.405 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.293 -2.275 -3.811 1.00 0.00 C ATOM 73 CD1 ILE A 6 -7.989 -0.573 -3.395 1.00 0.00 C ATOM 0 H ILE A 6 -6.541 -2.744 -0.278 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.030 -2.376 -1.788 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.404 -0.390 -2.768 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.560 -2.468 -2.483 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.426 -1.102 -1.393 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -5.804 -1.904 -4.700 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.215 -2.213 -3.960 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -5.576 -3.313 -3.636 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.054 -0.643 -3.176 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.668 0.465 -3.304 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -7.804 -0.922 -4.411 1.00 0.00 H new ATOM 85 N ALA A 7 -5.160 0.219 -0.296 1.00 0.00 N ATOM 86 CA ALA A 7 -4.854 1.459 0.412 1.00 0.00 C ATOM 87 C ALA A 7 -3.356 1.721 0.638 1.00 0.00 C ATOM 88 O ALA A 7 -2.757 2.434 -0.166 1.00 0.00 O ATOM 89 CB ALA A 7 -5.697 1.529 1.691 1.00 0.00 C ATOM 0 H ALA A 7 -6.034 0.315 -0.813 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.136 2.288 -0.238 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.473 2.453 2.224 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.755 1.508 1.431 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.463 0.676 2.328 1.00 0.00 H new ATOM 95 N GLY A 8 -2.728 1.106 1.650 1.00 0.00 N ATOM 96 CA GLY A 8 -1.281 1.115 1.867 1.00 0.00 C ATOM 97 C GLY A 8 -0.468 0.776 0.608 1.00 0.00 C ATOM 98 O GLY A 8 0.635 1.299 0.434 1.00 0.00 O ATOM 0 H GLY A 8 -3.231 0.574 2.360 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -0.982 2.099 2.228 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.035 0.399 2.652 1.00 0.00 H new ATOM 102 N PHE A 9 -1.017 -0.038 -0.308 1.00 0.00 N ATOM 103 CA PHE A 9 -0.413 -0.357 -1.602 1.00 0.00 C ATOM 104 C PHE A 9 -0.260 0.866 -2.524 1.00 0.00 C ATOM 105 O PHE A 9 0.447 0.796 -3.526 1.00 0.00 O ATOM 106 CB PHE A 9 -1.267 -1.424 -2.298 1.00 0.00 C ATOM 107 CG PHE A 9 -0.481 -2.299 -3.252 1.00 0.00 C ATOM 108 CD1 PHE A 9 0.227 -3.410 -2.756 1.00 0.00 C ATOM 109 CD2 PHE A 9 -0.418 -1.985 -4.623 1.00 0.00 C ATOM 110 CE1 PHE A 9 1.000 -4.200 -3.626 1.00 0.00 C ATOM 111 CE2 PHE A 9 0.354 -2.776 -5.492 1.00 0.00 C ATOM 112 CZ PHE A 9 1.065 -3.882 -4.994 1.00 0.00 C ATOM 0 H PHE A 9 -1.914 -0.501 -0.161 1.00 0.00 H new ATOM 0 HA PHE A 9 0.595 -0.724 -1.407 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.735 -2.054 -1.541 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.071 -0.934 -2.846 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.177 -3.656 -1.706 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.963 -1.136 -5.008 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.544 -5.051 -3.243 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.401 -2.534 -6.543 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.661 -4.487 -5.662 1.00 0.00 H new ATOM 122 N ILE A 10 -0.922 1.978 -2.202 1.00 0.00 N ATOM 123 CA ILE A 10 -0.932 3.220 -2.956 1.00 0.00 C ATOM 124 C ILE A 10 -0.410 4.349 -2.068 1.00 0.00 C ATOM 125 O ILE A 10 0.358 5.184 -2.539 1.00 0.00 O ATOM 126 CB ILE A 10 -2.368 3.474 -3.469 1.00 0.00 C ATOM 127 CG1 ILE A 10 -2.820 2.365 -4.448 1.00 0.00 C ATOM 128 CG2 ILE A 10 -2.478 4.822 -4.194 1.00 0.00 C ATOM 129 CD1 ILE A 10 -3.781 1.390 -3.774 1.00 0.00 C ATOM 0 H ILE A 10 -1.496 2.033 -1.360 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.276 3.165 -3.825 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.011 3.477 -2.589 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.304 2.816 -5.314 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.948 1.824 -4.816 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.501 4.966 -4.541 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.210 5.626 -3.509 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.801 4.832 -5.048 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.081 0.623 -4.488 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.286 0.921 -2.923 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.663 1.929 -3.429 1.00 0.00 H new