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+ -103:sc= 0.146 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.510 -6.530 4.909 1.00 0.00 N ATOM 2 CA GLY A 1 -11.974 -6.441 3.512 1.00 0.00 C ATOM 3 C GLY A 1 -10.818 -6.061 2.596 1.00 0.00 C ATOM 4 O GLY A 1 -9.811 -5.556 3.088 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.401 -7.529 5.176 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.595 -6.045 5.002 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.207 -6.079 5.536 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.396 -7.396 3.200 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.769 -5.700 3.432 1.00 0.00 H new ATOM 10 N LEU A 2 -10.968 -6.294 1.283 1.00 0.00 N ATOM 11 CA LEU A 2 -9.900 -6.195 0.277 1.00 0.00 C ATOM 12 C LEU A 2 -9.164 -4.849 0.254 1.00 0.00 C ATOM 13 O LEU A 2 -7.993 -4.806 -0.110 1.00 0.00 O ATOM 14 CB LEU A 2 -10.461 -6.549 -1.115 1.00 0.00 C ATOM 15 CG LEU A 2 -11.438 -5.505 -1.711 1.00 0.00 C ATOM 16 CD1 LEU A 2 -10.738 -4.514 -2.653 1.00 0.00 C ATOM 17 CD2 LEU A 2 -12.560 -6.206 -2.488 1.00 0.00 C ATOM 0 H LEU A 2 -11.865 -6.565 0.880 1.00 0.00 H new ATOM 0 HA LEU A 2 -9.139 -6.919 0.568 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.627 -6.679 -1.804 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -10.973 -7.509 -1.050 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.846 -4.948 -0.868 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.468 -3.805 -3.043 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.965 -3.975 -2.105 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.283 -5.058 -3.481 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.238 -5.459 -2.901 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -12.129 -6.793 -3.299 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.111 -6.865 -1.817 1.00 0.00 H new ATOM 29 N PHE A 3 -9.810 -3.773 0.715 1.00 0.00 N ATOM 30 CA PHE A 3 -9.232 -2.438 0.834 1.00 0.00 C ATOM 31 C PHE A 3 -7.942 -2.496 1.640 1.00 0.00 C ATOM 32 O PHE A 3 -6.905 -1.983 1.236 1.00 0.00 O ATOM 33 CB PHE A 3 -10.249 -1.586 1.597 1.00 0.00 C ATOM 34 CG PHE A 3 -10.015 -0.091 1.509 1.00 0.00 C ATOM 35 CD1 PHE A 3 -10.295 0.599 0.314 1.00 0.00 C ATOM 36 CD2 PHE A 3 -9.498 0.612 2.615 1.00 0.00 C ATOM 37 CE1 PHE A 3 -10.051 1.982 0.224 1.00 0.00 C ATOM 38 CE2 PHE A 3 -9.261 1.995 2.526 1.00 0.00 C ATOM 39 CZ PHE A 3 -9.533 2.680 1.328 1.00 0.00 C ATOM 0 H PHE A 3 -10.781 -3.813 1.025 1.00 0.00 H new ATOM 0 HA PHE A 3 -9.010 -2.026 -0.151 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -11.246 -1.807 1.216 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -10.236 -1.881 2.646 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -10.698 0.066 -0.535 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -9.283 0.087 3.534 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -10.262 2.508 -0.695 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -8.870 2.532 3.378 1.00 0.00 H new ATOM 0 HZ PHE A 3 -9.344 3.741 1.257 1.00 0.00 H new ATOM 49 N GLY A 4 -8.036 -3.199 2.764 1.00 0.00 N ATOM 50 CA GLY A 4 -6.959 -3.411 3.722 1.00 0.00 C ATOM 51 C GLY A 4 -5.782 -4.226 3.178 1.00 0.00 C ATOM 52 O GLY A 4 -4.748 -4.269 3.839 1.00 0.00 O ATOM 0 H GLY A 4 -8.904 -3.656 3.043 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.590 -2.441 4.057 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -7.363 -3.918 4.598 1.00 0.00 H new ATOM 56 N ALA A 5 -5.910 -4.864 2.005 1.00 0.00 N ATOM 57 CA ALA A 5 -4.778 -5.500 1.330 1.00 0.00 C ATOM 58 C ALA A 5 -4.014 -4.510 0.440 1.00 0.00 C ATOM 59 O ALA A 5 -2.850 -4.752 0.128 1.00 0.00 O ATOM 60 CB ALA A 5 -5.273 -6.684 0.492 1.00 0.00 C ATOM 0 H ALA A 5 -6.794 -4.951 1.504 1.00 0.00 H new ATOM 0 HA ALA A 5 -4.088 -5.854 2.096 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.427 -7.154 -0.009 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.760 -7.411 1.142 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -5.985 -6.330 -0.254 1.00 0.00 H new ATOM 66 N ILE A 6 -4.671 -3.430 0.000 1.00 0.00 N ATOM 67 CA ILE A 6 -4.128 -2.385 -0.856 1.00 0.00 C ATOM 68 C ILE A 6 -4.104 -1.037 -0.140 1.00 0.00 C ATOM 69 O ILE A 6 -3.180 -0.793 0.630 1.00 0.00 O ATOM 70 CB ILE A 6 -4.777 -2.381 -2.254 1.00 0.00 C ATOM 71 CG1 ILE A 6 -6.259 -2.743 -2.184 1.00 0.00 C ATOM 72 CG2 ILE A 6 -4.027 -3.363 -3.150 1.00 0.00 C ATOM 73 CD1 ILE A 6 -7.070 -2.367 -3.428 1.00 0.00 C ATOM 0 H ILE A 6 -5.645 -3.259 0.248 1.00 0.00 H new ATOM 0 HA ILE A 6 -3.081 -2.611 -1.058 1.00 0.00 H new ATOM 0 HB ILE A 6 -4.711 -1.376 -2.670 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -6.349 -3.817 -2.019 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.699 -2.249 -1.317 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -4.478 -3.368 -4.142 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.983 -3.060 -3.228 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -4.083 -4.363 -2.721 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.110 -2.662 -3.287 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.017 -1.290 -3.585 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.661 -2.881 -4.298 1.00 0.00 H new ATOM 85 N ALA A 7 -5.091 -0.181 -0.427 1.00 0.00 N ATOM 86 CA ALA A 7 -5.275 1.223 -0.075 1.00 0.00 C ATOM 87 C ALA A 7 -3.977 2.019 0.104 1.00 0.00 C ATOM 88 O ALA A 7 -3.573 2.692 -0.844 1.00 0.00 O ATOM 89 CB ALA A 7 -6.231 1.327 1.117 1.00 0.00 C ATOM 0 H ALA A 7 -5.881 -0.505 -0.985 1.00 0.00 H new ATOM 0 HA ALA A 7 -5.732 1.715 -0.933 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.370 2.375 1.382 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.193 0.889 0.851 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -5.811 0.790 1.968 1.00 0.00 H new ATOM 95 N GLY A 8 -3.292 1.895 1.249 1.00 0.00 N ATOM 96 CA GLY A 8 -1.932 2.385 1.466 1.00 0.00 C ATOM 97 C GLY A 8 -1.009 2.095 0.279 1.00 0.00 C ATOM 98 O GLY A 8 -0.235 2.962 -0.123 1.00 0.00 O ATOM 0 H GLY A 8 -3.684 1.437 2.072 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.961 3.460 1.646 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.521 1.922 2.363 1.00 0.00 H new ATOM 102 N PHE A 9 -1.159 0.928 -0.364 1.00 0.00 N ATOM 103 CA PHE A 9 -0.371 0.538 -1.530 1.00 0.00 C ATOM 104 C PHE A 9 -0.511 1.488 -2.731 1.00 0.00 C ATOM 105 O PHE A 9 0.274 1.413 -3.674 1.00 0.00 O ATOM 106 CB PHE A 9 -0.772 -0.875 -1.959 1.00 0.00 C ATOM 107 CG PHE A 9 0.363 -1.615 -2.635 1.00 0.00 C ATOM 108 CD1 PHE A 9 1.451 -2.067 -1.864 1.00 0.00 C ATOM 109 CD2 PHE A 9 0.368 -1.797 -4.030 1.00 0.00 C ATOM 110 CE1 PHE A 9 2.550 -2.681 -2.487 1.00 0.00 C ATOM 111 CE2 PHE A 9 1.465 -2.417 -4.653 1.00 0.00 C ATOM 112 CZ PHE A 9 2.558 -2.853 -3.883 1.00 0.00 C ATOM 0 H PHE A 9 -1.841 0.224 -0.081 1.00 0.00 H new ATOM 0 HA PHE A 9 0.674 0.583 -1.222 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -1.100 -1.438 -1.085 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.622 -0.818 -2.639 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.441 -1.941 -0.791 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.470 -1.461 -4.622 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.387 -3.020 -1.895 1.00 0.00 H new ATOM 0 HE2 PHE A 9 1.468 -2.559 -5.724 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.404 -3.320 -4.364 1.00 0.00 H new ATOM 122 N ILE A 10 -1.518 2.361 -2.715 1.00 0.00 N ATOM 123 CA ILE A 10 -1.819 3.338 -3.745 1.00 0.00 C ATOM 124 C ILE A 10 -1.729 4.741 -3.146 1.00 0.00 C ATOM 125 O ILE A 10 -1.196 5.645 -3.784 1.00 0.00 O ATOM 126 CB ILE A 10 -3.218 3.015 -4.319 1.00 0.00 C ATOM 127 CG1 ILE A 10 -3.246 1.635 -5.020 1.00 0.00 C ATOM 128 CG2 ILE A 10 -3.666 4.074 -5.329 1.00 0.00 C ATOM 129 CD1 ILE A 10 -3.935 0.587 -4.151 1.00 0.00 C ATOM 0 H ILE A 10 -2.178 2.403 -1.938 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.102 3.298 -4.565 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.899 3.004 -3.468 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.767 1.719 -5.974 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.227 1.316 -5.240 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.653 3.816 -5.713 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.709 5.047 -4.840 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.955 4.114 -6.154 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.939 -0.371 -4.671 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.398 0.486 -3.208 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.961 0.896 -3.953 1.00 0.00 H new