USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 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 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.0327 K(o=-0.033,f=-2.1!) USER MOD Single : A 21 MET CE :methyl 171:sc= 0 (180deg=-0.0454) USER MOD ----------------------------------------------------------------- ATOM 14 N ARG A 12 -2.721 -7.214 1.012 1.00 0.00 N ATOM 15 CA ARG A 12 -1.622 -7.735 1.869 1.00 0.00 C ATOM 16 C ARG A 12 -0.384 -6.808 2.053 1.00 0.00 C ATOM 17 O ARG A 12 -0.510 -5.637 2.416 1.00 0.00 O ATOM 18 CB ARG A 12 -1.431 -9.301 1.779 1.00 0.00 C ATOM 19 CG ARG A 12 -1.342 -9.985 0.394 1.00 0.00 C ATOM 20 CD ARG A 12 -0.027 -9.811 -0.383 1.00 0.00 C ATOM 21 NE ARG A 12 1.064 -10.684 0.122 1.00 0.00 N ATOM 22 CZ ARG A 12 2.268 -10.818 -0.472 1.00 0.00 C ATOM 23 NH1 ARG A 12 2.629 -10.168 -1.577 1.00 0.00 N ATOM 24 NH2 ARG A 12 3.142 -11.639 0.077 1.00 0.00 N ATOM 0 HA ARG A 12 -1.975 -7.644 2.896 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.520 -9.550 2.324 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.260 -9.761 2.317 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.517 -11.052 0.531 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.155 -9.605 -0.225 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.202 -10.030 -1.436 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.290 -8.770 -0.322 1.00 0.00 H new ATOM 0 HE ARG A 12 0.891 -11.217 0.974 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.978 -9.523 -2.025 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.556 -10.315 -1.975 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.899 -12.150 0.926 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.061 -11.763 -0.347 1.00 0.00 H new ATOM 38 N ALA A 13 0.796 -7.388 1.868 1.00 0.00 N ATOM 39 CA ALA A 13 2.108 -6.800 2.192 1.00 0.00 C ATOM 40 C ALA A 13 2.686 -5.611 1.369 1.00 0.00 C ATOM 41 O ALA A 13 2.858 -4.506 1.900 1.00 0.00 O ATOM 42 CB ALA A 13 2.959 -8.073 1.979 1.00 0.00 C ATOM 0 H ALA A 13 0.877 -8.324 1.470 1.00 0.00 H new ATOM 0 HA ALA A 13 2.074 -6.299 3.159 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.007 -7.847 2.175 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.622 -8.854 2.661 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.849 -8.417 0.950 1.00 0.00 H new ATOM 48 N LEU A 14 2.911 -5.833 0.063 1.00 0.00 N ATOM 49 CA LEU A 14 3.227 -4.761 -0.908 1.00 0.00 C ATOM 50 C LEU A 14 2.014 -3.854 -1.223 1.00 0.00 C ATOM 51 O LEU A 14 2.226 -2.690 -1.536 1.00 0.00 O ATOM 52 CB LEU A 14 4.018 -5.308 -2.121 1.00 0.00 C ATOM 53 CG LEU A 14 3.305 -5.377 -3.500 1.00 0.00 C ATOM 54 CD1 LEU A 14 4.303 -5.135 -4.632 1.00 0.00 C ATOM 55 CD2 LEU A 14 2.505 -6.680 -3.613 1.00 0.00 C ATOM 0 H LEU A 14 2.880 -6.763 -0.355 1.00 0.00 H new ATOM 0 HA LEU A 14 3.919 -4.063 -0.437 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.910 -4.693 -2.239 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.355 -6.314 -1.871 1.00 0.00 H new ATOM 0 HG LEU A 14 2.573 -4.574 -3.591 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.786 -5.187 -5.590 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.753 -4.149 -4.516 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.083 -5.896 -4.599 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.009 -6.719 -4.583 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.180 -7.531 -3.516 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.757 -6.718 -2.821 1.00 0.00 H new ATOM 67 N ILE A 15 0.775 -4.390 -1.181 1.00 0.00 N ATOM 68 CA ILE A 15 -0.471 -3.594 -1.083 1.00 0.00 C ATOM 69 C ILE A 15 -0.386 -2.516 0.057 1.00 0.00 C ATOM 70 O ILE A 15 -0.643 -1.355 -0.220 1.00 0.00 O ATOM 71 CB ILE A 15 -1.707 -4.550 -0.981 1.00 0.00 C ATOM 72 CG1 ILE A 15 -1.859 -5.496 -2.227 1.00 0.00 C ATOM 73 CG2 ILE A 15 -3.023 -3.732 -0.803 1.00 0.00 C ATOM 74 CD1 ILE A 15 -1.166 -6.868 -2.089 1.00 0.00 C ATOM 0 H ILE A 15 0.609 -5.396 -1.214 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.604 -3.013 -1.995 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.529 -5.177 -0.107 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.920 -5.659 -2.414 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.455 -4.988 -3.102 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.870 -4.415 -0.734 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.961 -3.138 0.109 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.159 -3.071 -1.659 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.326 -7.449 -2.997 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.097 -6.722 -1.936 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.585 -7.403 -1.237 1.00 0.00 H new ATOM 86 N LYS A 16 0.013 -2.859 1.287 1.00 0.00 N ATOM 87 CA LYS A 16 0.240 -1.865 2.377 1.00 0.00 C ATOM 88 C LYS A 16 1.489 -0.949 2.216 1.00 0.00 C ATOM 89 O LYS A 16 1.417 0.193 2.667 1.00 0.00 O ATOM 90 CB LYS A 16 0.009 -2.556 3.743 1.00 0.00 C ATOM 91 CG LYS A 16 -1.483 -2.729 4.178 1.00 0.00 C ATOM 92 CD LYS A 16 -2.589 -2.841 3.077 1.00 0.00 C ATOM 93 CE LYS A 16 -4.003 -3.155 3.605 1.00 0.00 C ATOM 94 NZ LYS A 16 -4.598 -2.042 4.370 1.00 0.00 N ATOM 0 H LYS A 16 0.191 -3.823 1.568 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.511 -1.079 2.304 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.475 -3.541 3.713 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.527 -1.981 4.511 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.543 -3.625 4.796 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.739 -1.883 4.816 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.624 -1.904 2.522 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.300 -3.619 2.370 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.652 -3.397 2.764 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.959 -4.041 4.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.547 -2.314 4.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.997 -1.825 5.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.670 -1.202 3.761 1.00 0.00 H new ATOM 108 N ARG A 17 2.595 -1.386 1.576 1.00 0.00 N ATOM 109 CA ARG A 17 3.650 -0.452 1.060 1.00 0.00 C ATOM 110 C ARG A 17 3.161 0.533 -0.089 1.00 0.00 C ATOM 111 O ARG A 17 3.323 1.754 0.038 1.00 0.00 O ATOM 112 CB ARG A 17 4.882 -1.313 0.672 1.00 0.00 C ATOM 113 CG ARG A 17 6.238 -0.586 0.576 1.00 0.00 C ATOM 114 CD ARG A 17 6.446 0.152 -0.758 1.00 0.00 C ATOM 115 NE ARG A 17 7.776 0.809 -0.841 1.00 0.00 N ATOM 116 CZ ARG A 17 8.050 2.052 -0.385 1.00 0.00 C ATOM 117 NH1 ARG A 17 7.159 2.834 0.222 1.00 0.00 N ATOM 118 NH2 ARG A 17 9.274 2.516 -0.544 1.00 0.00 N ATOM 0 H ARG A 17 2.791 -2.371 1.399 1.00 0.00 H new ATOM 0 HA ARG A 17 3.922 0.249 1.849 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.978 -2.116 1.403 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.679 -1.781 -0.291 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.316 0.130 1.394 1.00 0.00 H new ATOM 0 HG3 ARG A 17 7.040 -1.311 0.710 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.341 -0.555 -1.581 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.665 0.902 -0.881 1.00 0.00 H new ATOM 0 HE ARG A 17 8.537 0.285 -1.273 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.205 2.504 0.366 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.431 3.763 0.543 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.982 1.941 -1.000 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.513 3.450 -0.211 1.00 0.00 H new ATOM 132 N ILE A 18 2.542 0.046 -1.195 1.00 0.00 N ATOM 133 CA ILE A 18 1.824 0.928 -2.186 1.00 0.00 C ATOM 134 C ILE A 18 0.761 1.866 -1.526 1.00 0.00 C ATOM 135 O ILE A 18 0.791 3.048 -1.834 1.00 0.00 O ATOM 136 CB ILE A 18 1.306 0.230 -3.504 1.00 0.00 C ATOM 137 CG1 ILE A 18 0.183 -0.822 -3.306 1.00 0.00 C ATOM 138 CG2 ILE A 18 2.478 -0.377 -4.318 1.00 0.00 C ATOM 139 CD1 ILE A 18 -1.289 -0.334 -3.252 1.00 0.00 C ATOM 0 H ILE A 18 2.519 -0.946 -1.433 1.00 0.00 H new ATOM 0 HA ILE A 18 2.624 1.570 -2.553 1.00 0.00 H new ATOM 0 HB ILE A 18 0.842 1.039 -4.068 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.262 -1.547 -4.116 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.389 -1.356 -2.378 1.00 0.00 H new ATOM 0 HG21 ILE A 18 2.088 -0.850 -5.219 1.00 0.00 H new ATOM 0 HG22 ILE A 18 3.176 0.413 -4.596 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.995 -1.121 -3.712 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.951 -1.188 -3.110 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.411 0.362 -2.422 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.540 0.168 -4.186 1.00 0.00 H new ATOM 151 N GLN A 19 -0.098 1.399 -0.591 1.00 0.00 N ATOM 152 CA GLN A 19 -1.049 2.275 0.166 1.00 0.00 C ATOM 153 C GLN A 19 -0.373 3.256 1.177 1.00 0.00 C ATOM 154 O GLN A 19 -0.824 4.391 1.334 1.00 0.00 O ATOM 155 CB GLN A 19 -2.213 1.505 0.853 1.00 0.00 C ATOM 156 CG GLN A 19 -3.116 0.711 -0.114 1.00 0.00 C ATOM 157 CD GLN A 19 -4.419 0.166 0.485 1.00 0.00 C ATOM 158 OE1 GLN A 19 -4.447 -0.874 1.138 1.00 0.00 O ATOM 159 NE2 GLN A 19 -5.533 0.839 0.252 1.00 0.00 N ATOM 0 H GLN A 19 -0.159 0.414 -0.335 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.482 2.888 -0.625 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.793 0.816 1.586 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -2.829 2.218 1.402 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.367 1.354 -0.957 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.543 -0.127 -0.511 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.503 1.702 -0.291 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.422 0.495 0.615 1.00 0.00 H new ATOM 168 N ALA A 20 0.753 2.861 1.792 1.00 0.00 N ATOM 169 CA ALA A 20 1.710 3.823 2.433 1.00 0.00 C ATOM 170 C ALA A 20 2.084 5.068 1.543 1.00 0.00 C ATOM 171 O ALA A 20 2.017 6.198 2.035 1.00 0.00 O ATOM 172 CB ALA A 20 2.982 3.063 2.889 1.00 0.00 C ATOM 0 H ALA A 20 1.038 1.884 1.867 1.00 0.00 H new ATOM 0 HA ALA A 20 1.191 4.244 3.294 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.677 3.762 3.354 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.707 2.292 3.609 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.458 2.600 2.025 1.00 0.00 H new ATOM 178 N MET A 21 2.378 4.864 0.240 1.00 0.00 N ATOM 179 CA MET A 21 2.374 5.965 -0.779 1.00 0.00 C ATOM 180 C MET A 21 0.976 6.555 -1.253 1.00 0.00 C ATOM 181 O MET A 21 0.855 7.773 -1.402 1.00 0.00 O ATOM 182 CB MET A 21 3.171 5.496 -2.035 1.00 0.00 C ATOM 183 CG MET A 21 4.669 5.213 -1.836 1.00 0.00 C ATOM 184 SD MET A 21 5.538 6.767 -1.529 1.00 0.00 S ATOM 185 CE MET A 21 7.249 6.203 -1.458 1.00 0.00 C ATOM 0 H MET A 21 2.623 3.950 -0.142 1.00 0.00 H new ATOM 0 HA MET A 21 2.833 6.798 -0.246 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.701 4.590 -2.417 1.00 0.00 H new ATOM 0 HB3 MET A 21 3.068 6.258 -2.807 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.813 4.531 -0.998 1.00 0.00 H new ATOM 0 HG3 MET A 21 5.078 4.723 -2.720 1.00 0.00 H new ATOM 0 HE1 MET A 21 7.916 7.065 -1.434 1.00 0.00 H new ATOM 0 HE2 MET A 21 7.398 5.604 -0.559 1.00 0.00 H new ATOM 0 HE3 MET A 21 7.470 5.598 -2.338 1.00 0.00 H new ATOM 195 N ILE A 22 -0.020 5.697 -1.570 1.00 0.00 N ATOM 196 CA ILE A 22 -1.315 6.075 -2.241 1.00 0.00 C ATOM 197 C ILE A 22 -2.432 6.798 -1.382 1.00 0.00 C ATOM 198 O ILE A 22 -2.629 7.996 -1.617 1.00 0.00 O ATOM 199 CB ILE A 22 -1.589 4.890 -3.275 1.00 0.00 C ATOM 200 CG1 ILE A 22 -0.589 4.939 -4.497 1.00 0.00 C ATOM 201 CG2 ILE A 22 -3.005 4.670 -3.866 1.00 0.00 C ATOM 202 CD1 ILE A 22 -0.010 3.584 -4.915 1.00 0.00 C ATOM 0 H ILE A 22 0.041 4.699 -1.368 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.285 6.995 -2.824 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.444 4.048 -2.599 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.105 5.376 -5.352 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.235 5.607 -4.246 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.987 3.819 -4.546 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.710 4.474 -3.058 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.315 5.562 -4.410 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.664 3.722 -5.761 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.540 3.150 -4.080 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.821 2.915 -5.203 1.00 0.00 H new