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+ -102:sc= 0.0997 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.510 -7.134 4.600 1.00 0.00 N ATOM 2 CA GLY A 1 -12.228 -6.597 3.428 1.00 0.00 C ATOM 3 C GLY A 1 -11.236 -6.017 2.428 1.00 0.00 C ATOM 4 O GLY A 1 -10.119 -5.687 2.822 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.454 -8.170 4.528 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.550 -6.736 4.631 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.020 -6.875 5.468 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.812 -7.387 2.956 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.931 -5.826 3.744 1.00 0.00 H new ATOM 10 N LEU A 2 -11.642 -5.890 1.156 1.00 0.00 N ATOM 11 CA LEU A 2 -10.767 -5.575 0.016 1.00 0.00 C ATOM 12 C LEU A 2 -9.938 -4.295 0.174 1.00 0.00 C ATOM 13 O LEU A 2 -8.871 -4.190 -0.421 1.00 0.00 O ATOM 14 CB LEU A 2 -11.596 -5.542 -1.283 1.00 0.00 C ATOM 15 CG LEU A 2 -12.550 -4.328 -1.407 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.938 -3.186 -2.231 1.00 0.00 C ATOM 17 CD2 LEU A 2 -13.870 -4.752 -2.064 1.00 0.00 C ATOM 0 H LEU A 2 -12.618 -6.007 0.884 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.029 -6.376 -0.028 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.915 -5.541 -2.134 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.184 -6.458 -1.347 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.726 -3.966 -0.394 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.646 -2.359 -2.288 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.019 -2.845 -1.754 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.714 -3.542 -3.236 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.530 -3.888 -2.144 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.670 -5.150 -3.059 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.349 -5.520 -1.456 1.00 0.00 H new ATOM 29 N PHE A 3 -10.373 -3.356 1.018 1.00 0.00 N ATOM 30 CA PHE A 3 -9.649 -2.135 1.353 1.00 0.00 C ATOM 31 C PHE A 3 -8.238 -2.457 1.834 1.00 0.00 C ATOM 32 O PHE A 3 -7.253 -1.862 1.408 1.00 0.00 O ATOM 33 CB PHE A 3 -10.411 -1.480 2.503 1.00 0.00 C ATOM 34 CG PHE A 3 -10.064 -0.023 2.726 1.00 0.00 C ATOM 35 CD1 PHE A 3 -10.583 0.966 1.868 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.196 0.346 3.773 1.00 0.00 C ATOM 37 CE1 PHE A 3 -10.237 2.315 2.057 1.00 0.00 C ATOM 38 CE2 PHE A 3 -8.855 1.696 3.964 1.00 0.00 C ATOM 39 CZ PHE A 3 -9.372 2.681 3.104 1.00 0.00 C ATOM 0 H PHE A 3 -11.268 -3.431 1.501 1.00 0.00 H new ATOM 0 HA PHE A 3 -9.576 -1.489 0.478 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -11.480 -1.562 2.309 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.210 -2.034 3.420 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -11.248 0.687 1.064 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -8.792 -0.410 4.430 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -10.636 3.072 1.397 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.195 1.977 4.772 1.00 0.00 H new ATOM 0 HZ PHE A 3 -9.105 3.718 3.247 1.00 0.00 H new ATOM 49 N GLY A 4 -8.181 -3.466 2.698 1.00 0.00 N ATOM 50 CA GLY A 4 -6.962 -4.015 3.276 1.00 0.00 C ATOM 51 C GLY A 4 -6.012 -4.650 2.254 1.00 0.00 C ATOM 52 O GLY A 4 -4.874 -4.936 2.612 1.00 0.00 O ATOM 0 H GLY A 4 -9.020 -3.943 3.028 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.433 -3.220 3.802 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.232 -4.765 4.020 1.00 0.00 H new ATOM 56 N ALA A 5 -6.447 -4.870 1.004 1.00 0.00 N ATOM 57 CA ALA A 5 -5.577 -5.320 -0.082 1.00 0.00 C ATOM 58 C ALA A 5 -4.999 -4.151 -0.892 1.00 0.00 C ATOM 59 O ALA A 5 -4.055 -4.357 -1.652 1.00 0.00 O ATOM 60 CB ALA A 5 -6.359 -6.260 -1.004 1.00 0.00 C ATOM 0 H ALA A 5 -7.418 -4.739 0.721 1.00 0.00 H new ATOM 0 HA ALA A 5 -4.734 -5.847 0.366 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -5.712 -6.596 -1.814 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.706 -7.122 -0.435 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.216 -5.731 -1.420 1.00 0.00 H new ATOM 66 N ILE A 6 -5.560 -2.942 -0.750 1.00 0.00 N ATOM 67 CA ILE A 6 -5.119 -1.723 -1.419 1.00 0.00 C ATOM 68 C ILE A 6 -4.622 -0.695 -0.405 1.00 0.00 C ATOM 69 O ILE A 6 -3.490 -0.832 0.044 1.00 0.00 O ATOM 70 CB ILE A 6 -6.136 -1.199 -2.453 1.00 0.00 C ATOM 71 CG1 ILE A 6 -7.573 -1.425 -1.992 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.884 -1.905 -3.783 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.627 -0.614 -2.752 1.00 0.00 C ATOM 0 H ILE A 6 -6.364 -2.787 -0.141 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.253 -1.964 -2.035 1.00 0.00 H new ATOM 0 HB ILE A 6 -6.003 -0.123 -2.568 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.809 -2.484 -2.091 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -7.642 -1.181 -0.932 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.596 -1.546 -4.526 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -4.869 -1.694 -4.120 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.007 -2.980 -3.653 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.616 -0.841 -2.355 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.423 0.450 -2.633 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.593 -0.874 -3.810 1.00 0.00 H new ATOM 85 N ALA A 7 -5.437 0.322 -0.094 1.00 0.00 N ATOM 86 CA ALA A 7 -5.183 1.554 0.652 1.00 0.00 C ATOM 87 C ALA A 7 -3.725 2.044 0.638 1.00 0.00 C ATOM 88 O ALA A 7 -3.406 2.938 -0.146 1.00 0.00 O ATOM 89 CB ALA A 7 -5.761 1.424 2.066 1.00 0.00 C ATOM 0 H ALA A 7 -6.410 0.292 -0.400 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.704 2.352 0.123 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.572 2.342 2.622 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -6.836 1.251 2.005 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.287 0.586 2.577 1.00 0.00 H new ATOM 95 N GLY A 8 -2.835 1.432 1.430 1.00 0.00 N ATOM 96 CA GLY A 8 -1.389 1.633 1.388 1.00 0.00 C ATOM 97 C GLY A 8 -0.800 1.573 -0.029 1.00 0.00 C ATOM 98 O GLY A 8 0.187 2.253 -0.306 1.00 0.00 O ATOM 0 H GLY A 8 -3.117 0.759 2.143 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.152 2.601 1.830 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.907 0.874 2.005 1.00 0.00 H new ATOM 102 N PHE A 9 -1.420 0.816 -0.944 1.00 0.00 N ATOM 103 CA PHE A 9 -1.051 0.764 -2.356 1.00 0.00 C ATOM 104 C PHE A 9 -1.207 2.108 -3.080 1.00 0.00 C ATOM 105 O PHE A 9 -0.553 2.347 -4.091 1.00 0.00 O ATOM 106 CB PHE A 9 -1.917 -0.281 -3.063 1.00 0.00 C ATOM 107 CG PHE A 9 -1.304 -0.756 -4.363 1.00 0.00 C ATOM 108 CD1 PHE A 9 -0.187 -1.611 -4.332 1.00 0.00 C ATOM 109 CD2 PHE A 9 -1.801 -0.296 -5.596 1.00 0.00 C ATOM 110 CE1 PHE A 9 0.427 -2.013 -5.531 1.00 0.00 C ATOM 111 CE2 PHE A 9 -1.188 -0.699 -6.795 1.00 0.00 C ATOM 112 CZ PHE A 9 -0.076 -1.560 -6.764 1.00 0.00 C ATOM 0 H PHE A 9 -2.208 0.211 -0.713 1.00 0.00 H new ATOM 0 HA PHE A 9 0.006 0.501 -2.394 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.065 -1.134 -2.401 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.902 0.142 -3.262 1.00 0.00 H new ATOM 0 HD1 PHE A 9 0.199 -1.959 -3.385 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.653 0.367 -5.621 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.284 -2.669 -5.505 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.571 -0.347 -7.741 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.391 -1.873 -7.686 1.00 0.00 H new ATOM 122 N ILE A 10 -2.085 2.976 -2.578 1.00 0.00 N ATOM 123 CA ILE A 10 -2.387 4.286 -3.129 1.00 0.00 C ATOM 124 C ILE A 10 -1.724 5.351 -2.254 1.00 0.00 C ATOM 125 O ILE A 10 -1.180 6.319 -2.779 1.00 0.00 O ATOM 126 CB ILE A 10 -3.922 4.453 -3.229 1.00 0.00 C ATOM 127 CG1 ILE A 10 -4.550 3.404 -4.180 1.00 0.00 C ATOM 128 CG2 ILE A 10 -4.285 5.847 -3.752 1.00 0.00 C ATOM 129 CD1 ILE A 10 -5.199 2.253 -3.414 1.00 0.00 C ATOM 0 H ILE A 10 -2.627 2.771 -1.738 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.988 4.397 -4.137 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.317 4.312 -2.223 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.297 3.887 -4.810 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.780 3.010 -4.844 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.369 5.941 -3.814 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.893 6.604 -3.073 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.851 5.989 -4.742 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.626 1.541 -4.120 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.447 1.752 -2.804 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.987 2.643 -2.770 1.00 0.00 H new