USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 109 hydrogens (2 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+ -133:sc= 0.0273 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.624 11.471 16.221 1.00 0.00 N ATOM 2 CA GLY A 1 10.471 10.596 16.561 1.00 0.00 C ATOM 3 C GLY A 1 10.856 9.145 16.319 1.00 0.00 C ATOM 4 O GLY A 1 11.990 8.743 16.595 1.00 0.00 O ATOM 0 H1 GLY A 1 11.770 12.164 16.982 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.480 10.891 16.112 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.429 11.971 15.330 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.185 10.740 17.603 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.606 10.861 15.953 1.00 0.00 H new ATOM 10 N ILE A 2 9.907 8.367 15.805 1.00 0.00 N ATOM 11 CA ILE A 2 10.133 6.963 15.521 1.00 0.00 C ATOM 12 C ILE A 2 10.856 6.826 14.186 1.00 0.00 C ATOM 13 O ILE A 2 10.500 7.494 13.215 1.00 0.00 O ATOM 14 CB ILE A 2 8.781 6.250 15.472 1.00 0.00 C ATOM 15 CG1 ILE A 2 8.034 6.488 16.788 1.00 0.00 C ATOM 16 CG2 ILE A 2 8.975 4.742 15.277 1.00 0.00 C ATOM 17 CD1 ILE A 2 6.603 5.968 16.666 1.00 0.00 C ATOM 0 H ILE A 2 8.968 8.694 15.577 1.00 0.00 H new ATOM 0 HA ILE A 2 10.751 6.513 16.298 1.00 0.00 H new ATOM 0 HB ILE A 2 8.208 6.647 14.634 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.547 5.982 17.606 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.026 7.552 17.026 1.00 0.00 H new ATOM 0 HG21 ILE A 2 8.002 4.251 15.245 1.00 0.00 H new ATOM 0 HG22 ILE A 2 9.504 4.561 14.341 1.00 0.00 H new ATOM 0 HG23 ILE A 2 9.557 4.340 16.106 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.073 6.138 17.603 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.092 6.494 15.860 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.621 4.900 16.448 1.00 0.00 H new ATOM 29 N LEU A 3 11.865 5.963 14.147 1.00 0.00 N ATOM 30 CA LEU A 3 12.650 5.752 12.931 1.00 0.00 C ATOM 31 C LEU A 3 11.742 5.543 11.723 1.00 0.00 C ATOM 32 O LEU A 3 12.088 5.921 10.605 1.00 0.00 O ATOM 33 CB LEU A 3 13.559 4.524 13.129 1.00 0.00 C ATOM 34 CG LEU A 3 14.436 4.285 11.892 1.00 0.00 C ATOM 35 CD1 LEU A 3 15.377 5.483 11.660 1.00 0.00 C ATOM 36 CD2 LEU A 3 15.259 3.011 12.121 1.00 0.00 C ATOM 0 H LEU A 3 12.161 5.397 14.942 1.00 0.00 H new ATOM 0 HA LEU A 3 13.257 6.637 12.743 1.00 0.00 H new ATOM 0 HB2 LEU A 3 14.191 4.672 14.005 1.00 0.00 H new ATOM 0 HB3 LEU A 3 12.948 3.642 13.322 1.00 0.00 H new ATOM 0 HG LEU A 3 13.805 4.173 11.010 1.00 0.00 H new ATOM 0 HD11 LEU A 3 15.992 5.297 10.779 1.00 0.00 H new ATOM 0 HD12 LEU A 3 14.786 6.386 11.506 1.00 0.00 H new ATOM 0 HD13 LEU A 3 16.020 5.614 12.530 1.00 0.00 H new ATOM 0 HD21 LEU A 3 15.889 2.824 11.252 1.00 0.00 H new ATOM 0 HD22 LEU A 3 15.886 3.137 13.004 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.587 2.166 12.270 1.00 0.00 H new ATOM 48 N ASP A 4 10.593 4.924 11.960 1.00 0.00 N ATOM 49 CA ASP A 4 9.644 4.627 10.890 1.00 0.00 C ATOM 50 C ASP A 4 9.089 5.913 10.280 1.00 0.00 C ATOM 51 O ASP A 4 8.943 6.018 9.059 1.00 0.00 O ATOM 52 CB ASP A 4 8.506 3.771 11.483 1.00 0.00 C ATOM 53 CG ASP A 4 8.896 2.286 11.491 1.00 0.00 C ATOM 54 OD1 ASP A 4 9.944 1.957 10.959 1.00 0.00 O ATOM 55 OD2 ASP A 4 8.145 1.504 12.050 1.00 0.00 O ATOM 0 H ASP A 4 10.293 4.616 12.885 1.00 0.00 H new ATOM 0 HA ASP A 4 10.146 4.081 10.091 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.287 4.101 12.499 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.596 3.911 10.899 1.00 0.00 H new ATOM 60 N ALA A 5 8.785 6.872 11.140 1.00 0.00 N ATOM 61 CA ALA A 5 8.235 8.149 10.703 1.00 0.00 C ATOM 62 C ALA A 5 9.254 8.931 9.881 1.00 0.00 C ATOM 63 O ALA A 5 8.907 9.536 8.864 1.00 0.00 O ATOM 64 CB ALA A 5 7.825 8.955 11.937 1.00 0.00 C ATOM 0 H ALA A 5 8.910 6.791 12.149 1.00 0.00 H new ATOM 0 HA ALA A 5 7.367 7.967 10.070 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.411 9.914 11.624 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.073 8.402 12.500 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.698 9.125 12.567 1.00 0.00 H new ATOM 70 N ILE A 6 10.504 8.910 10.330 1.00 0.00 N ATOM 71 CA ILE A 6 11.583 9.618 9.652 1.00 0.00 C ATOM 72 C ILE A 6 11.791 9.072 8.243 1.00 0.00 C ATOM 73 O ILE A 6 11.972 9.836 7.293 1.00 0.00 O ATOM 74 CB ILE A 6 12.856 9.459 10.489 1.00 0.00 C ATOM 75 CG1 ILE A 6 12.693 10.248 11.791 1.00 0.00 C ATOM 76 CG2 ILE A 6 14.071 9.981 9.721 1.00 0.00 C ATOM 77 CD1 ILE A 6 13.795 9.847 12.774 1.00 0.00 C ATOM 0 H ILE A 6 10.796 8.406 11.167 1.00 0.00 H new ATOM 0 HA ILE A 6 11.330 10.674 9.554 1.00 0.00 H new ATOM 0 HB ILE A 6 13.013 8.403 10.707 1.00 0.00 H new ATOM 0 HG12 ILE A 6 12.743 11.318 11.589 1.00 0.00 H new ATOM 0 HG13 ILE A 6 11.713 10.052 12.227 1.00 0.00 H new ATOM 0 HG21 ILE A 6 14.966 9.860 10.331 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.185 9.419 8.794 1.00 0.00 H new ATOM 0 HG23 ILE A 6 13.929 11.037 9.490 1.00 0.00 H new ATOM 0 HD11 ILE A 6 13.678 10.409 13.701 1.00 0.00 H new ATOM 0 HD12 ILE A 6 13.723 8.780 12.985 1.00 0.00 H new ATOM 0 HD13 ILE A 6 14.769 10.066 12.337 1.00 0.00 H new ATOM 89 N LYS A 7 11.769 7.750 8.127 1.00 0.00 N ATOM 90 CA LYS A 7 11.962 7.087 6.850 1.00 0.00 C ATOM 91 C LYS A 7 10.884 7.488 5.854 1.00 0.00 C ATOM 92 O LYS A 7 11.170 7.722 4.680 1.00 0.00 O ATOM 93 CB LYS A 7 11.933 5.581 7.099 1.00 0.00 C ATOM 94 CG LYS A 7 13.154 5.168 7.949 1.00 0.00 C ATOM 95 CD LYS A 7 14.364 4.970 7.046 1.00 0.00 C ATOM 96 CE LYS A 7 15.571 4.531 7.865 1.00 0.00 C ATOM 97 NZ LYS A 7 16.708 4.325 6.932 1.00 0.00 N ATOM 0 H LYS A 7 11.618 7.114 8.910 1.00 0.00 H new ATOM 0 HA LYS A 7 12.918 7.383 6.419 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.011 5.306 7.612 1.00 0.00 H new ATOM 0 HB3 LYS A 7 11.942 5.046 6.149 1.00 0.00 H new ATOM 0 HG2 LYS A 7 13.366 5.934 8.695 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.938 4.247 8.491 1.00 0.00 H new ATOM 0 HD2 LYS A 7 14.140 4.221 6.286 1.00 0.00 H new ATOM 0 HD3 LYS A 7 14.590 5.898 6.522 1.00 0.00 H new ATOM 0 HE2 LYS A 7 15.821 5.286 8.610 1.00 0.00 H new ATOM 0 HE3 LYS A 7 15.350 3.611 8.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 17.547 4.024 7.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 16.459 3.592 6.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 16.915 5.215 6.436 1.00 0.00 H new ATOM 111 N ALA A 8 9.652 7.563 6.335 1.00 0.00 N ATOM 112 CA ALA A 8 8.525 7.930 5.491 1.00 0.00 C ATOM 113 C ALA A 8 8.714 9.328 4.905 1.00 0.00 C ATOM 114 O ALA A 8 8.463 9.555 3.714 1.00 0.00 O ATOM 115 CB ALA A 8 7.248 7.873 6.337 1.00 0.00 C ATOM 0 H ALA A 8 9.407 7.374 7.307 1.00 0.00 H new ATOM 0 HA ALA A 8 8.452 7.232 4.657 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.391 8.145 5.721 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.112 6.863 6.722 1.00 0.00 H new ATOM 0 HB3 ALA A 8 7.332 8.571 7.170 1.00 0.00 H new ATOM 121 N ILE A 9 9.151 10.257 5.750 1.00 0.00 N ATOM 122 CA ILE A 9 9.367 11.640 5.335 1.00 0.00 C ATOM 123 C ILE A 9 10.454 11.726 4.274 1.00 0.00 C ATOM 124 O ILE A 9 10.312 12.447 3.284 1.00 0.00 O ATOM 125 CB ILE A 9 9.753 12.459 6.572 1.00 0.00 C ATOM 126 CG1 ILE A 9 8.550 12.524 7.529 1.00 0.00 C ATOM 127 CG2 ILE A 9 10.179 13.874 6.179 1.00 0.00 C ATOM 128 CD1 ILE A 9 7.332 13.219 6.884 1.00 0.00 C ATOM 0 H ILE A 9 9.363 10.076 6.731 1.00 0.00 H new ATOM 0 HA ILE A 9 8.453 12.038 4.895 1.00 0.00 H new ATOM 0 HB ILE A 9 10.596 11.975 7.065 1.00 0.00 H new ATOM 0 HG12 ILE A 9 8.273 11.514 7.831 1.00 0.00 H new ATOM 0 HG13 ILE A 9 8.836 13.060 8.434 1.00 0.00 H new ATOM 0 HG21 ILE A 9 10.448 14.435 7.074 1.00 0.00 H new ATOM 0 HG22 ILE A 9 11.039 13.823 5.511 1.00 0.00 H new ATOM 0 HG23 ILE A 9 9.354 14.374 5.671 1.00 0.00 H new ATOM 0 HD11 ILE A 9 6.507 13.242 7.596 1.00 0.00 H new ATOM 0 HD12 ILE A 9 7.600 14.238 6.606 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.028 12.668 5.994 1.00 0.00 H new ATOM 140 N ALA A 10 11.531 10.989 4.496 1.00 0.00 N ATOM 141 CA ALA A 10 12.654 10.978 3.572 1.00 0.00 C ATOM 142 C ALA A 10 12.230 10.470 2.200 1.00 0.00 C ATOM 143 O ALA A 10 12.654 11.000 1.171 1.00 0.00 O ATOM 144 CB ALA A 10 13.756 10.087 4.150 1.00 0.00 C ATOM 0 H ALA A 10 11.651 10.388 5.312 1.00 0.00 H new ATOM 0 HA ALA A 10 13.024 11.995 3.446 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.605 10.069 3.467 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.074 10.482 5.115 1.00 0.00 H new ATOM 0 HB3 ALA A 10 13.374 9.074 4.280 1.00 0.00 H new ATOM 150 N LYS A 11 11.396 9.441 2.200 1.00 0.00 N ATOM 151 CA LYS A 11 10.917 8.842 0.969 1.00 0.00 C ATOM 152 C LYS A 11 10.151 9.846 0.122 1.00 0.00 C ATOM 153 O LYS A 11 10.335 9.913 -1.095 1.00 0.00 O ATOM 154 CB LYS A 11 10.023 7.670 1.343 1.00 0.00 C ATOM 155 CG LYS A 11 10.881 6.538 1.942 1.00 0.00 C ATOM 156 CD LYS A 11 11.468 5.687 0.823 1.00 0.00 C ATOM 157 CE LYS A 11 12.287 4.541 1.401 1.00 0.00 C ATOM 158 NZ LYS A 11 12.821 3.746 0.265 1.00 0.00 N ATOM 0 H LYS A 11 11.036 9.002 3.048 1.00 0.00 H new ATOM 0 HA LYS A 11 11.764 8.505 0.371 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.269 7.989 2.063 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.490 7.310 0.463 1.00 0.00 H new ATOM 0 HG2 LYS A 11 11.682 6.959 2.549 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.273 5.919 2.601 1.00 0.00 H new ATOM 0 HD2 LYS A 11 10.666 5.291 0.200 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.096 6.303 0.180 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.102 4.925 2.015 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.669 3.917 2.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.386 2.954 0.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.031 3.375 -0.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.420 4.352 -0.332 1.00 0.00 H new ATOM 172 N ALA A 12 9.300 10.621 0.780 1.00 0.00 N ATOM 173 CA ALA A 12 8.499 11.628 0.099 1.00 0.00 C ATOM 174 C ALA A 12 9.386 12.725 -0.487 1.00 0.00 C ATOM 175 O ALA A 12 9.149 13.196 -1.603 1.00 0.00 O ATOM 176 CB ALA A 12 7.512 12.227 1.102 1.00 0.00 C ATOM 0 H ALA A 12 9.147 10.571 1.787 1.00 0.00 H new ATOM 0 HA ALA A 12 7.958 11.162 -0.725 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.904 12.984 0.606 1.00 0.00 H new ATOM 0 HB2 ALA A 12 6.866 11.440 1.491 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.062 12.685 1.924 1.00 0.00 H new ATOM 182 N ALA A 13 10.396 13.123 0.282 1.00 0.00 N ATOM 183 CA ALA A 13 11.319 14.170 -0.138 1.00 0.00 C ATOM 184 C ALA A 13 12.093 13.762 -1.385 1.00 0.00 C ATOM 185 O ALA A 13 12.313 14.581 -2.281 1.00 0.00 O ATOM 186 CB ALA A 13 12.288 14.463 1.008 1.00 0.00 C ATOM 0 H ALA A 13 10.595 12.733 1.203 1.00 0.00 H new ATOM 0 HA ALA A 13 10.747 15.064 -0.385 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.984 15.245 0.705 1.00 0.00 H new ATOM 0 HB2 ALA A 13 11.728 14.794 1.882 1.00 0.00 H new ATOM 0 HB3 ALA A 13 12.844 13.558 1.255 1.00 0.00 H new ATOM 192 N GLY A 14 12.498 12.497 -1.437 1.00 0.00 N ATOM 193 CA GLY A 14 13.247 11.981 -2.579 1.00 0.00 C ATOM 194 C GLY A 14 13.144 10.465 -2.646 1.00 0.00 C ATOM 195 O GLY A 14 13.482 9.859 -3.664 1.00 0.00 O ATOM 0 H GLY A 14 12.321 11.811 -0.703 1.00 0.00 H new ATOM 0 HA2 GLY A 14 12.862 12.418 -3.500 1.00 0.00 H new ATOM 0 HA3 GLY A 14 14.293 12.277 -2.498 1.00 0.00 H new HETATM 199 N NH2 A 15 12.693 9.812 -1.613 1.00 0.00 N TER 202 NH2 A 15