USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=0 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= -0.177 X(o=-0.18,f=-0.0083) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 14 N ARG A 12 -2.624 -7.097 1.214 1.00 0.00 N ATOM 15 CA ARG A 12 -1.516 -7.547 2.101 1.00 0.00 C ATOM 16 C ARG A 12 -0.283 -6.596 2.215 1.00 0.00 C ATOM 17 O ARG A 12 -0.416 -5.400 2.480 1.00 0.00 O ATOM 18 CB ARG A 12 -1.298 -9.114 2.052 1.00 0.00 C ATOM 19 CG ARG A 12 -1.116 -9.829 0.687 1.00 0.00 C ATOM 20 CD ARG A 12 0.226 -9.577 -0.025 1.00 0.00 C ATOM 21 NE ARG A 12 0.317 -10.319 -1.306 1.00 0.00 N ATOM 22 CZ ARG A 12 1.404 -10.324 -2.105 1.00 0.00 C ATOM 23 NH1 ARG A 12 2.539 -9.687 -1.820 1.00 0.00 N ATOM 24 NH2 ARG A 12 1.341 -11.001 -3.235 1.00 0.00 N ATOM 0 HA ARG A 12 -1.855 -7.401 3.126 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.418 -9.338 2.655 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.151 -9.576 2.549 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.228 -10.902 0.842 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.923 -9.517 0.024 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.343 -8.510 -0.214 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.046 -9.877 0.628 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.495 -10.861 -1.602 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.622 -9.155 -0.953 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.325 -9.731 -2.468 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.487 -11.501 -3.483 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.146 -11.024 -3.861 1.00 0.00 H new ATOM 38 N ALA A 13 0.902 -7.189 2.090 1.00 0.00 N ATOM 39 CA ALA A 13 2.215 -6.583 2.367 1.00 0.00 C ATOM 40 C ALA A 13 2.762 -5.410 1.501 1.00 0.00 C ATOM 41 O ALA A 13 2.922 -4.285 1.991 1.00 0.00 O ATOM 42 CB ALA A 13 3.074 -7.856 2.141 1.00 0.00 C ATOM 0 H ALA A 13 0.983 -8.156 1.777 1.00 0.00 H new ATOM 0 HA ALA A 13 2.201 -6.067 3.327 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.126 -7.619 2.302 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.766 -8.632 2.841 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.935 -8.212 1.120 1.00 0.00 H new ATOM 48 N LEU A 14 2.981 -5.674 0.202 1.00 0.00 N ATOM 49 CA LEU A 14 3.283 -4.637 -0.805 1.00 0.00 C ATOM 50 C LEU A 14 2.062 -3.762 -1.182 1.00 0.00 C ATOM 51 O LEU A 14 2.245 -2.612 -1.566 1.00 0.00 O ATOM 52 CB LEU A 14 4.142 -5.192 -1.967 1.00 0.00 C ATOM 53 CG LEU A 14 3.523 -5.195 -3.394 1.00 0.00 C ATOM 54 CD1 LEU A 14 4.573 -4.841 -4.447 1.00 0.00 C ATOM 55 CD2 LEU A 14 2.761 -6.508 -3.609 1.00 0.00 C ATOM 0 H LEU A 14 2.954 -6.618 -0.184 1.00 0.00 H new ATOM 0 HA LEU A 14 3.936 -3.898 -0.340 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.066 -4.615 -2.005 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.416 -6.217 -1.720 1.00 0.00 H new ATOM 0 HG LEU A 14 2.779 -4.406 -3.506 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.114 -4.850 -5.436 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.974 -3.848 -4.242 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.381 -5.572 -4.415 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.325 -6.516 -4.608 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.448 -7.348 -3.506 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.968 -6.594 -2.866 1.00 0.00 H new ATOM 67 N ILE A 15 0.838 -4.319 -1.123 1.00 0.00 N ATOM 68 CA ILE A 15 -0.416 -3.535 -1.061 1.00 0.00 C ATOM 69 C ILE A 15 -0.341 -2.394 0.027 1.00 0.00 C ATOM 70 O ILE A 15 -0.681 -1.265 -0.293 1.00 0.00 O ATOM 71 CB ILE A 15 -1.628 -4.515 -0.908 1.00 0.00 C ATOM 72 CG1 ILE A 15 -1.780 -5.509 -2.118 1.00 0.00 C ATOM 73 CG2 ILE A 15 -2.956 -3.720 -0.733 1.00 0.00 C ATOM 74 CD1 ILE A 15 -1.065 -6.861 -1.953 1.00 0.00 C ATOM 0 H ILE A 15 0.687 -5.328 -1.117 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.567 -2.993 -1.995 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.421 -5.110 -0.018 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.841 -5.696 -2.282 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.399 -5.023 -3.016 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.787 -4.418 -0.628 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.892 -3.096 0.158 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.120 -3.089 -1.607 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.232 -7.472 -2.840 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.004 -6.694 -1.823 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.460 -7.377 -1.078 1.00 0.00 H new ATOM 86 N LYS A 16 0.151 -2.652 1.247 1.00 0.00 N ATOM 87 CA LYS A 16 0.472 -1.590 2.243 1.00 0.00 C ATOM 88 C LYS A 16 1.732 -0.711 1.941 1.00 0.00 C ATOM 89 O LYS A 16 1.711 0.459 2.319 1.00 0.00 O ATOM 90 CB LYS A 16 0.317 -2.182 3.665 1.00 0.00 C ATOM 91 CG LYS A 16 -1.143 -2.268 4.213 1.00 0.00 C ATOM 92 CD LYS A 16 -2.334 -2.440 3.211 1.00 0.00 C ATOM 93 CE LYS A 16 -3.700 -2.663 3.890 1.00 0.00 C ATOM 94 NZ LYS A 16 -3.835 -4.008 4.484 1.00 0.00 N ATOM 0 H LYS A 16 0.341 -3.596 1.582 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.263 -0.789 2.156 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.745 -3.184 3.669 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.908 -1.580 4.355 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.181 -3.104 4.912 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.329 -1.362 4.789 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.395 -1.554 2.580 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.124 -3.285 2.555 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.840 -1.912 4.668 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.493 -2.514 3.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.772 -4.100 4.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.730 -4.728 3.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.098 -4.145 5.205 1.00 0.00 H new ATOM 108 N ARG A 17 2.798 -1.204 1.267 1.00 0.00 N ATOM 109 CA ARG A 17 3.809 -0.312 0.582 1.00 0.00 C ATOM 110 C ARG A 17 3.208 0.709 -0.466 1.00 0.00 C ATOM 111 O ARG A 17 3.368 1.931 -0.325 1.00 0.00 O ATOM 112 CB ARG A 17 4.933 -1.167 -0.090 1.00 0.00 C ATOM 113 CG ARG A 17 5.846 -2.000 0.835 1.00 0.00 C ATOM 114 CD ARG A 17 6.710 -1.185 1.814 1.00 0.00 C ATOM 115 NE ARG A 17 7.781 -0.380 1.157 1.00 0.00 N ATOM 116 CZ ARG A 17 7.764 0.964 1.004 1.00 0.00 C ATOM 117 NH1 ARG A 17 6.783 1.755 1.433 1.00 0.00 N ATOM 118 NH2 ARG A 17 8.784 1.528 0.387 1.00 0.00 N ATOM 0 H ARG A 17 2.994 -2.201 1.174 1.00 0.00 H new ATOM 0 HA ARG A 17 4.222 0.303 1.382 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.460 -1.848 -0.797 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.565 -0.495 -0.670 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.224 -2.686 1.410 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.504 -2.609 0.216 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.064 -0.515 2.381 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.170 -1.866 2.530 1.00 0.00 H new ATOM 0 HE ARG A 17 8.591 -0.883 0.794 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.977 1.354 1.912 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.837 2.762 1.282 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.553 0.953 0.043 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.804 2.539 0.254 1.00 0.00 H new ATOM 132 N ILE A 18 2.462 0.208 -1.477 1.00 0.00 N ATOM 133 CA ILE A 18 1.676 1.057 -2.425 1.00 0.00 C ATOM 134 C ILE A 18 0.634 1.972 -1.710 1.00 0.00 C ATOM 135 O ILE A 18 0.614 3.145 -2.052 1.00 0.00 O ATOM 136 CB ILE A 18 1.113 0.304 -3.692 1.00 0.00 C ATOM 137 CG1 ILE A 18 0.060 -0.796 -3.400 1.00 0.00 C ATOM 138 CG2 ILE A 18 2.260 -0.265 -4.568 1.00 0.00 C ATOM 139 CD1 ILE A 18 -1.422 -0.351 -3.283 1.00 0.00 C ATOM 0 H ILE A 18 2.383 -0.791 -1.665 1.00 0.00 H new ATOM 0 HA ILE A 18 2.415 1.735 -2.853 1.00 0.00 H new ATOM 0 HB ILE A 18 0.575 1.076 -4.242 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.126 -1.544 -4.190 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.338 -1.290 -2.469 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.838 -0.778 -5.432 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.899 0.551 -4.906 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.851 -0.969 -3.982 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.048 -1.220 -3.078 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.523 0.369 -2.471 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.738 0.111 -4.218 1.00 0.00 H new ATOM 151 N GLN A 19 -0.159 1.514 -0.710 1.00 0.00 N ATOM 152 CA GLN A 19 -1.102 2.401 0.046 1.00 0.00 C ATOM 153 C GLN A 19 -0.418 3.438 0.989 1.00 0.00 C ATOM 154 O GLN A 19 -0.871 4.578 1.083 1.00 0.00 O ATOM 155 CB GLN A 19 -2.199 1.649 0.846 1.00 0.00 C ATOM 156 CG GLN A 19 -3.172 0.803 0.004 1.00 0.00 C ATOM 157 CD GLN A 19 -4.472 0.406 0.724 1.00 0.00 C ATOM 158 OE1 GLN A 19 -5.202 1.248 1.247 1.00 0.00 O ATOM 159 NE2 GLN A 19 -4.811 -0.872 0.739 1.00 0.00 N ATOM 0 H GLN A 19 -0.171 0.541 -0.403 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.579 2.945 -0.769 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.712 0.997 1.571 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -2.777 2.380 1.412 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.428 1.359 -0.898 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.659 -0.104 -0.316 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -4.203 -1.566 0.304 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.681 -1.164 1.185 1.00 0.00 H new ATOM 168 N ALA A 20 0.719 3.089 1.608 1.00 0.00 N ATOM 169 CA ALA A 20 1.670 4.099 2.177 1.00 0.00 C ATOM 170 C ALA A 20 2.023 5.290 1.211 1.00 0.00 C ATOM 171 O ALA A 20 1.989 6.443 1.649 1.00 0.00 O ATOM 172 CB ALA A 20 2.945 3.382 2.673 1.00 0.00 C ATOM 0 H ALA A 20 1.016 2.122 1.735 1.00 0.00 H new ATOM 0 HA ALA A 20 1.154 4.572 3.012 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.637 4.115 3.087 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.679 2.659 3.444 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.420 2.865 1.839 1.00 0.00 H new ATOM 178 N MET A 21 2.259 5.018 -0.093 1.00 0.00 N ATOM 179 CA MET A 21 2.228 6.073 -1.158 1.00 0.00 C ATOM 180 C MET A 21 0.807 6.654 -1.589 1.00 0.00 C ATOM 181 O MET A 21 0.677 7.867 -1.767 1.00 0.00 O ATOM 182 CB MET A 21 2.982 5.564 -2.427 1.00 0.00 C ATOM 183 CG MET A 21 4.413 5.027 -2.232 1.00 0.00 C ATOM 184 SD MET A 21 5.488 6.321 -1.568 1.00 0.00 S ATOM 185 CE MET A 21 6.132 5.529 -0.078 1.00 0.00 C ATOM 0 H MET A 21 2.473 4.084 -0.442 1.00 0.00 H new ATOM 0 HA MET A 21 2.722 6.921 -0.683 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.384 4.773 -2.880 1.00 0.00 H new ATOM 0 HB3 MET A 21 3.024 6.383 -3.145 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.399 4.174 -1.554 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.807 4.671 -3.184 1.00 0.00 H new ATOM 0 HE1 MET A 21 6.810 6.212 0.433 1.00 0.00 H new ATOM 0 HE2 MET A 21 5.305 5.274 0.585 1.00 0.00 H new ATOM 0 HE3 MET A 21 6.670 4.621 -0.352 1.00 0.00 H new ATOM 195 N ILE A 22 -0.197 5.784 -1.839 1.00 0.00 N ATOM 196 CA ILE A 22 -1.526 6.127 -2.463 1.00 0.00 C ATOM 197 C ILE A 22 -2.617 6.852 -1.574 1.00 0.00 C ATOM 198 O ILE A 22 -2.838 8.044 -1.822 1.00 0.00 O ATOM 199 CB ILE A 22 -1.829 4.906 -3.446 1.00 0.00 C ATOM 200 CG1 ILE A 22 -0.887 4.930 -4.712 1.00 0.00 C ATOM 201 CG2 ILE A 22 -3.265 4.634 -3.964 1.00 0.00 C ATOM 202 CD1 ILE A 22 -0.325 3.565 -5.120 1.00 0.00 C ATOM 0 H ILE A 22 -0.118 4.793 -1.612 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.530 7.031 -3.072 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.641 4.092 -2.745 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.443 5.345 -5.553 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.055 5.606 -4.515 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.257 3.762 -4.617 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.928 4.448 -3.119 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.621 5.501 -4.521 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.310 3.681 -5.998 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.262 3.153 -4.299 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.147 2.888 -5.353 1.00 0.00 H new