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+ -107:sc= 0.125 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.376 -6.884 4.894 1.00 0.00 N ATOM 2 CA GLY A 1 -11.246 -5.930 4.179 1.00 0.00 C ATOM 3 C GLY A 1 -10.492 -5.302 3.015 1.00 0.00 C ATOM 4 O GLY A 1 -9.264 -5.355 3.007 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.679 -7.856 4.682 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.391 -6.753 4.587 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.444 -6.716 5.918 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.135 -6.442 3.812 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.586 -5.153 4.864 1.00 0.00 H new ATOM 10 N LEU A 2 -11.215 -4.705 2.055 1.00 0.00 N ATOM 11 CA LEU A 2 -10.678 -4.222 0.773 1.00 0.00 C ATOM 12 C LEU A 2 -9.515 -3.231 0.901 1.00 0.00 C ATOM 13 O LEU A 2 -8.695 -3.139 -0.007 1.00 0.00 O ATOM 14 CB LEU A 2 -11.817 -3.633 -0.082 1.00 0.00 C ATOM 15 CG LEU A 2 -12.366 -2.274 0.419 1.00 0.00 C ATOM 16 CD1 LEU A 2 -11.725 -1.082 -0.308 1.00 0.00 C ATOM 17 CD2 LEU A 2 -13.886 -2.207 0.223 1.00 0.00 C ATOM 0 H LEU A 2 -12.217 -4.540 2.152 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.249 -5.092 0.276 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.459 -3.510 -1.104 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.637 -4.351 -0.115 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.115 -2.208 1.478 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.143 -0.153 0.079 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.648 -1.092 -0.143 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.929 -1.155 -1.376 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.257 -1.246 0.580 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.122 -2.316 -0.836 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.361 -3.011 0.785 1.00 0.00 H new ATOM 29 N PHE A 3 -9.392 -2.551 2.045 1.00 0.00 N ATOM 30 CA PHE A 3 -8.286 -1.657 2.368 1.00 0.00 C ATOM 31 C PHE A 3 -6.958 -2.380 2.193 1.00 0.00 C ATOM 32 O PHE A 3 -6.038 -1.891 1.551 1.00 0.00 O ATOM 33 CB PHE A 3 -8.437 -1.277 3.842 1.00 0.00 C ATOM 34 CG PHE A 3 -7.605 -0.086 4.285 1.00 0.00 C ATOM 35 CD1 PHE A 3 -7.757 1.166 3.654 1.00 0.00 C ATOM 36 CD2 PHE A 3 -6.641 -0.238 5.303 1.00 0.00 C ATOM 37 CE1 PHE A 3 -6.931 2.245 4.018 1.00 0.00 C ATOM 38 CE2 PHE A 3 -5.826 0.847 5.674 1.00 0.00 C ATOM 39 CZ PHE A 3 -5.963 2.085 5.024 1.00 0.00 C ATOM 0 H PHE A 3 -10.083 -2.612 2.792 1.00 0.00 H new ATOM 0 HA PHE A 3 -8.302 -0.784 1.716 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -9.487 -1.062 4.041 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -8.167 -2.138 4.453 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -8.509 1.297 2.890 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -6.528 -1.190 5.799 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -7.041 3.199 3.523 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -5.094 0.728 6.459 1.00 0.00 H new ATOM 0 HZ PHE A 3 -5.325 2.913 5.297 1.00 0.00 H new ATOM 49 N GLY A 4 -6.927 -3.598 2.724 1.00 0.00 N ATOM 50 CA GLY A 4 -5.794 -4.511 2.673 1.00 0.00 C ATOM 51 C GLY A 4 -5.396 -4.947 1.258 1.00 0.00 C ATOM 52 O GLY A 4 -4.316 -5.509 1.101 1.00 0.00 O ATOM 0 H GLY A 4 -7.725 -3.991 3.222 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.937 -4.034 3.148 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.031 -5.398 3.260 1.00 0.00 H new ATOM 56 N ALA A 5 -6.229 -4.701 0.235 1.00 0.00 N ATOM 57 CA ALA A 5 -5.854 -4.922 -1.162 1.00 0.00 C ATOM 58 C ALA A 5 -5.173 -3.692 -1.782 1.00 0.00 C ATOM 59 O ALA A 5 -4.492 -3.827 -2.795 1.00 0.00 O ATOM 60 CB ALA A 5 -7.094 -5.308 -1.976 1.00 0.00 C ATOM 0 H ALA A 5 -7.177 -4.345 0.357 1.00 0.00 H new ATOM 0 HA ALA A 5 -5.130 -5.736 -1.185 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.810 -5.472 -3.016 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -7.526 -6.222 -1.569 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.829 -4.505 -1.923 1.00 0.00 H new ATOM 66 N ILE A 6 -5.367 -2.504 -1.197 1.00 0.00 N ATOM 67 CA ILE A 6 -4.770 -1.236 -1.591 1.00 0.00 C ATOM 68 C ILE A 6 -3.872 -0.698 -0.490 1.00 0.00 C ATOM 69 O ILE A 6 -2.715 -1.103 -0.430 1.00 0.00 O ATOM 70 CB ILE A 6 -5.803 -0.236 -2.149 1.00 0.00 C ATOM 71 CG1 ILE A 6 -7.141 -0.364 -1.424 1.00 0.00 C ATOM 72 CG2 ILE A 6 -5.965 -0.515 -3.638 1.00 0.00 C ATOM 73 CD1 ILE A 6 -8.101 0.811 -1.637 1.00 0.00 C ATOM 0 H ILE A 6 -5.982 -2.403 -0.389 1.00 0.00 H new ATOM 0 HA ILE A 6 -4.113 -1.413 -2.443 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.454 0.785 -1.992 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -7.631 -1.280 -1.754 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.951 -0.471 -0.356 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.691 0.179 -4.061 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -5.006 -0.386 -4.139 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.314 -1.538 -3.781 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -9.023 0.632 -1.085 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.636 1.730 -1.279 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -8.327 0.908 -2.699 1.00 0.00 H new ATOM 85 N ALA A 7 -4.400 0.215 0.328 1.00 0.00 N ATOM 86 CA ALA A 7 -3.750 1.060 1.313 1.00 0.00 C ATOM 87 C ALA A 7 -2.285 1.346 0.991 1.00 0.00 C ATOM 88 O ALA A 7 -2.011 2.330 0.313 1.00 0.00 O ATOM 89 CB ALA A 7 -3.962 0.476 2.714 1.00 0.00 C ATOM 0 H ALA A 7 -5.404 0.394 0.308 1.00 0.00 H new ATOM 0 HA ALA A 7 -4.222 2.042 1.282 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -3.473 1.113 3.451 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -5.029 0.425 2.929 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.535 -0.526 2.759 1.00 0.00 H new ATOM 95 N GLY A 8 -1.354 0.479 1.403 1.00 0.00 N ATOM 96 CA GLY A 8 0.066 0.561 1.090 1.00 0.00 C ATOM 97 C GLY A 8 0.387 0.761 -0.396 1.00 0.00 C ATOM 98 O GLY A 8 1.400 1.393 -0.692 1.00 0.00 O ATOM 0 H GLY A 8 -1.583 -0.327 1.985 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.501 1.385 1.655 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.552 -0.352 1.433 1.00 0.00 H new ATOM 102 N PHE A 9 -0.453 0.304 -1.340 1.00 0.00 N ATOM 103 CA PHE A 9 -0.239 0.577 -2.763 1.00 0.00 C ATOM 104 C PHE A 9 -0.454 2.052 -3.140 1.00 0.00 C ATOM 105 O PHE A 9 -0.110 2.462 -4.245 1.00 0.00 O ATOM 106 CB PHE A 9 -1.124 -0.353 -3.602 1.00 0.00 C ATOM 107 CG PHE A 9 -0.605 -1.778 -3.628 1.00 0.00 C ATOM 108 CD1 PHE A 9 0.589 -2.068 -4.316 1.00 0.00 C ATOM 109 CD2 PHE A 9 -1.280 -2.807 -2.945 1.00 0.00 C ATOM 110 CE1 PHE A 9 1.107 -3.375 -4.315 1.00 0.00 C ATOM 111 CE2 PHE A 9 -0.766 -4.115 -2.947 1.00 0.00 C ATOM 112 CZ PHE A 9 0.429 -4.400 -3.631 1.00 0.00 C ATOM 0 H PHE A 9 -1.283 -0.254 -1.140 1.00 0.00 H new ATOM 0 HA PHE A 9 0.810 0.375 -2.981 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.137 -0.346 -3.200 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.183 0.028 -4.622 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.109 -1.284 -4.846 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.197 -2.590 -2.417 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.026 -3.592 -4.840 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.289 -4.901 -2.423 1.00 0.00 H new ATOM 0 HZ PHE A 9 0.826 -5.405 -3.631 1.00 0.00 H new ATOM 122 N ILE A 10 -1.007 2.859 -2.231 1.00 0.00 N ATOM 123 CA ILE A 10 -1.316 4.274 -2.399 1.00 0.00 C ATOM 124 C ILE A 10 -0.486 5.037 -1.368 1.00 0.00 C ATOM 125 O ILE A 10 0.325 5.889 -1.716 1.00 0.00 O ATOM 126 CB ILE A 10 -2.845 4.503 -2.229 1.00 0.00 C ATOM 127 CG1 ILE A 10 -3.694 4.003 -3.420 1.00 0.00 C ATOM 128 CG2 ILE A 10 -3.177 5.998 -2.052 1.00 0.00 C ATOM 129 CD1 ILE A 10 -3.713 2.485 -3.596 1.00 0.00 C ATOM 0 H ILE A 10 -1.265 2.518 -1.305 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.063 4.633 -3.397 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.099 3.924 -1.341 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.718 4.353 -3.291 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.314 4.457 -4.335 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.254 6.120 -1.936 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.671 6.381 -1.166 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.841 6.552 -2.929 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.333 2.226 -4.455 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.697 2.125 -3.760 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.123 2.020 -2.699 1.00 0.00 H new