USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=2 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+ 155:sc= 0.118 (180deg=-0.657) USER MOD Single : A 7 LYS NZ :NH3+ -157:sc= -0.137 (180deg=-0.883) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.077 10.251 -8.557 1.00 0.00 N ATOM 2 CA GLY A 1 5.155 8.945 -9.269 1.00 0.00 C ATOM 3 C GLY A 1 6.533 8.334 -9.072 1.00 0.00 C ATOM 4 O GLY A 1 6.859 7.833 -7.994 1.00 0.00 O ATOM 0 H1 GLY A 1 4.354 10.849 -9.006 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.822 10.089 -7.562 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.000 10.728 -8.605 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.389 8.268 -8.891 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.958 9.087 -10.332 1.00 0.00 H new ATOM 10 N ILE A 2 7.337 8.374 -10.123 1.00 0.00 N ATOM 11 CA ILE A 2 8.686 7.828 -10.077 1.00 0.00 C ATOM 12 C ILE A 2 9.527 8.533 -9.019 1.00 0.00 C ATOM 13 O ILE A 2 10.221 7.893 -8.235 1.00 0.00 O ATOM 14 CB ILE A 2 9.323 7.971 -11.454 1.00 0.00 C ATOM 15 CG1 ILE A 2 8.401 7.303 -12.469 1.00 0.00 C ATOM 16 CG2 ILE A 2 10.704 7.308 -11.493 1.00 0.00 C ATOM 17 CD1 ILE A 2 9.020 7.384 -13.856 1.00 0.00 C ATOM 0 H ILE A 2 7.078 8.780 -11.022 1.00 0.00 H new ATOM 0 HA ILE A 2 8.637 6.774 -9.804 1.00 0.00 H new ATOM 0 HB ILE A 2 9.456 9.027 -11.687 1.00 0.00 H new ATOM 0 HG12 ILE A 2 8.236 6.261 -12.194 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.427 7.791 -12.466 1.00 0.00 H new ATOM 0 HG21 ILE A 2 11.136 7.425 -12.487 1.00 0.00 H new ATOM 0 HG22 ILE A 2 11.355 7.780 -10.757 1.00 0.00 H new ATOM 0 HG23 ILE A 2 10.605 6.247 -11.263 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.358 6.906 -14.578 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.162 8.429 -14.131 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.984 6.875 -13.855 1.00 0.00 H new ATOM 29 N LEU A 3 9.448 9.854 -9.006 1.00 0.00 N ATOM 30 CA LEU A 3 10.197 10.658 -8.042 1.00 0.00 C ATOM 31 C LEU A 3 9.773 10.347 -6.609 1.00 0.00 C ATOM 32 O LEU A 3 10.604 10.240 -5.710 1.00 0.00 O ATOM 33 CB LEU A 3 9.945 12.140 -8.349 1.00 0.00 C ATOM 34 CG LEU A 3 10.850 12.586 -9.516 1.00 0.00 C ATOM 35 CD1 LEU A 3 10.179 13.716 -10.289 1.00 0.00 C ATOM 36 CD2 LEU A 3 12.196 13.082 -8.973 1.00 0.00 C ATOM 0 H LEU A 3 8.873 10.396 -9.651 1.00 0.00 H new ATOM 0 HA LEU A 3 11.258 10.422 -8.130 1.00 0.00 H new ATOM 0 HB2 LEU A 3 8.898 12.296 -8.607 1.00 0.00 H new ATOM 0 HB3 LEU A 3 10.149 12.745 -7.465 1.00 0.00 H new ATOM 0 HG LEU A 3 11.014 11.736 -10.178 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.823 14.027 -11.112 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.225 13.369 -10.686 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.009 14.562 -9.623 1.00 0.00 H new ATOM 0 HD21 LEU A 3 12.830 13.395 -9.803 1.00 0.00 H new ATOM 0 HD22 LEU A 3 12.030 13.927 -8.304 1.00 0.00 H new ATOM 0 HD23 LEU A 3 12.686 12.277 -8.426 1.00 0.00 H new ATOM 48 N ASP A 4 8.472 10.209 -6.414 1.00 0.00 N ATOM 49 CA ASP A 4 7.921 9.920 -5.096 1.00 0.00 C ATOM 50 C ASP A 4 8.435 8.584 -4.568 1.00 0.00 C ATOM 51 O ASP A 4 8.802 8.464 -3.400 1.00 0.00 O ATOM 52 CB ASP A 4 6.393 9.883 -5.202 1.00 0.00 C ATOM 53 CG ASP A 4 5.858 11.297 -5.408 1.00 0.00 C ATOM 54 OD1 ASP A 4 4.712 11.426 -5.805 1.00 0.00 O ATOM 55 OD2 ASP A 4 6.606 12.230 -5.169 1.00 0.00 O ATOM 0 H ASP A 4 7.774 10.292 -7.153 1.00 0.00 H new ATOM 0 HA ASP A 4 8.234 10.698 -4.400 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.092 9.245 -6.033 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.966 9.450 -4.297 1.00 0.00 H new ATOM 60 N ALA A 5 8.459 7.588 -5.440 1.00 0.00 N ATOM 61 CA ALA A 5 8.926 6.256 -5.066 1.00 0.00 C ATOM 62 C ALA A 5 10.409 6.277 -4.696 1.00 0.00 C ATOM 63 O ALA A 5 10.827 5.652 -3.723 1.00 0.00 O ATOM 64 CB ALA A 5 8.711 5.301 -6.244 1.00 0.00 C ATOM 0 H ALA A 5 8.161 7.674 -6.412 1.00 0.00 H new ATOM 0 HA ALA A 5 8.360 5.920 -4.197 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.058 4.304 -5.972 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.650 5.262 -6.491 1.00 0.00 H new ATOM 0 HB3 ALA A 5 9.272 5.657 -7.108 1.00 0.00 H new ATOM 70 N ILE A 6 11.192 7.004 -5.476 1.00 0.00 N ATOM 71 CA ILE A 6 12.630 7.118 -5.239 1.00 0.00 C ATOM 72 C ILE A 6 12.913 7.785 -3.898 1.00 0.00 C ATOM 73 O ILE A 6 13.783 7.356 -3.144 1.00 0.00 O ATOM 74 CB ILE A 6 13.242 7.942 -6.376 1.00 0.00 C ATOM 75 CG1 ILE A 6 13.153 7.134 -7.670 1.00 0.00 C ATOM 76 CG2 ILE A 6 14.709 8.270 -6.079 1.00 0.00 C ATOM 77 CD1 ILE A 6 13.418 8.048 -8.865 1.00 0.00 C ATOM 0 H ILE A 6 10.858 7.529 -6.284 1.00 0.00 H new ATOM 0 HA ILE A 6 13.072 6.122 -5.212 1.00 0.00 H new ATOM 0 HB ILE A 6 12.693 8.879 -6.474 1.00 0.00 H new ATOM 0 HG12 ILE A 6 13.879 6.321 -7.653 1.00 0.00 H new ATOM 0 HG13 ILE A 6 12.167 6.679 -7.759 1.00 0.00 H new ATOM 0 HG21 ILE A 6 15.124 8.856 -6.899 1.00 0.00 H new ATOM 0 HG22 ILE A 6 14.774 8.844 -5.154 1.00 0.00 H new ATOM 0 HG23 ILE A 6 15.274 7.344 -5.972 1.00 0.00 H new ATOM 0 HD11 ILE A 6 13.354 7.470 -9.787 1.00 0.00 H new ATOM 0 HD12 ILE A 6 12.675 8.846 -8.885 1.00 0.00 H new ATOM 0 HD13 ILE A 6 14.414 8.482 -8.777 1.00 0.00 H new ATOM 89 N LYS A 7 12.167 8.840 -3.621 1.00 0.00 N ATOM 90 CA LYS A 7 12.320 9.586 -2.379 1.00 0.00 C ATOM 91 C LYS A 7 12.043 8.691 -1.174 1.00 0.00 C ATOM 92 O LYS A 7 12.781 8.707 -0.190 1.00 0.00 O ATOM 93 CB LYS A 7 11.337 10.769 -2.408 1.00 0.00 C ATOM 94 CG LYS A 7 11.570 11.714 -1.212 1.00 0.00 C ATOM 95 CD LYS A 7 10.605 11.384 -0.076 1.00 0.00 C ATOM 96 CE LYS A 7 10.860 12.349 1.076 1.00 0.00 C ATOM 97 NZ LYS A 7 12.258 12.163 1.551 1.00 0.00 N ATOM 0 H LYS A 7 11.444 9.203 -4.242 1.00 0.00 H new ATOM 0 HA LYS A 7 13.343 9.950 -2.288 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.455 11.321 -3.340 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.313 10.396 -2.386 1.00 0.00 H new ATOM 0 HG2 LYS A 7 12.598 11.621 -0.862 1.00 0.00 H new ATOM 0 HG3 LYS A 7 11.432 12.749 -1.526 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.574 11.469 -0.419 1.00 0.00 H new ATOM 0 HD3 LYS A 7 10.747 10.355 0.254 1.00 0.00 H new ATOM 0 HE2 LYS A 7 10.705 13.377 0.749 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.157 12.163 1.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 12.338 12.495 2.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 12.509 11.155 1.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 12.905 12.709 0.947 1.00 0.00 H new ATOM 111 N ALA A 8 10.973 7.916 -1.263 1.00 0.00 N ATOM 112 CA ALA A 8 10.589 7.017 -0.176 1.00 0.00 C ATOM 113 C ALA A 8 11.679 5.987 0.101 1.00 0.00 C ATOM 114 O ALA A 8 12.004 5.694 1.251 1.00 0.00 O ATOM 115 CB ALA A 8 9.293 6.296 -0.560 1.00 0.00 C ATOM 0 H ALA A 8 10.354 7.888 -2.073 1.00 0.00 H new ATOM 0 HA ALA A 8 10.443 7.608 0.728 1.00 0.00 H new ATOM 0 HB1 ALA A 8 8.999 5.623 0.245 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.504 7.030 -0.726 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.453 5.722 -1.473 1.00 0.00 H new ATOM 121 N ILE A 9 12.239 5.450 -0.968 1.00 0.00 N ATOM 122 CA ILE A 9 13.299 4.451 -0.873 1.00 0.00 C ATOM 123 C ILE A 9 14.549 5.033 -0.217 1.00 0.00 C ATOM 124 O ILE A 9 15.168 4.403 0.638 1.00 0.00 O ATOM 125 CB ILE A 9 13.615 3.958 -2.289 1.00 0.00 C ATOM 126 CG1 ILE A 9 12.416 3.158 -2.798 1.00 0.00 C ATOM 127 CG2 ILE A 9 14.864 3.073 -2.292 1.00 0.00 C ATOM 128 CD1 ILE A 9 12.555 2.912 -4.300 1.00 0.00 C ATOM 0 H ILE A 9 11.977 5.690 -1.924 1.00 0.00 H new ATOM 0 HA ILE A 9 12.966 3.622 -0.249 1.00 0.00 H new ATOM 0 HB ILE A 9 13.807 4.814 -2.936 1.00 0.00 H new ATOM 0 HG12 ILE A 9 12.351 2.207 -2.269 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.493 3.700 -2.593 1.00 0.00 H new ATOM 0 HG21 ILE A 9 15.068 2.735 -3.308 1.00 0.00 H new ATOM 0 HG22 ILE A 9 15.715 3.644 -1.921 1.00 0.00 H new ATOM 0 HG23 ILE A 9 14.699 2.209 -1.649 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.697 2.341 -4.656 1.00 0.00 H new ATOM 0 HD12 ILE A 9 12.598 3.868 -4.823 1.00 0.00 H new ATOM 0 HD13 ILE A 9 13.469 2.351 -4.494 1.00 0.00 H new ATOM 140 N ALA A 10 14.900 6.245 -0.619 1.00 0.00 N ATOM 141 CA ALA A 10 16.070 6.923 -0.069 1.00 0.00 C ATOM 142 C ALA A 10 15.893 7.183 1.421 1.00 0.00 C ATOM 143 O ALA A 10 16.829 7.051 2.207 1.00 0.00 O ATOM 144 CB ALA A 10 16.268 8.259 -0.789 1.00 0.00 C ATOM 0 H ALA A 10 14.394 6.781 -1.324 1.00 0.00 H new ATOM 0 HA ALA A 10 16.941 6.283 -0.214 1.00 0.00 H new ATOM 0 HB1 ALA A 10 17.141 8.767 -0.380 1.00 0.00 H new ATOM 0 HB2 ALA A 10 16.418 8.080 -1.854 1.00 0.00 H new ATOM 0 HB3 ALA A 10 15.386 8.883 -0.647 1.00 0.00 H new ATOM 150 N LYS A 11 14.684 7.554 1.794 1.00 0.00 N ATOM 151 CA LYS A 11 14.366 7.839 3.185 1.00 0.00 C ATOM 152 C LYS A 11 14.594 6.612 4.062 1.00 0.00 C ATOM 153 O LYS A 11 15.190 6.696 5.135 1.00 0.00 O ATOM 154 CB LYS A 11 12.904 8.266 3.259 1.00 0.00 C ATOM 155 CG LYS A 11 12.616 9.007 4.581 1.00 0.00 C ATOM 156 CD LYS A 11 12.060 8.022 5.608 1.00 0.00 C ATOM 157 CE LYS A 11 11.779 8.737 6.924 1.00 0.00 C ATOM 158 NZ LYS A 11 11.263 7.735 7.893 1.00 0.00 N ATOM 0 H LYS A 11 13.900 7.666 1.151 1.00 0.00 H new ATOM 0 HA LYS A 11 15.017 8.633 3.551 1.00 0.00 H new ATOM 0 HB2 LYS A 11 12.666 8.913 2.415 1.00 0.00 H new ATOM 0 HB3 LYS A 11 12.260 7.390 3.180 1.00 0.00 H new ATOM 0 HG2 LYS A 11 13.529 9.466 4.959 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.902 9.812 4.410 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.144 7.569 5.229 1.00 0.00 H new ATOM 0 HD3 LYS A 11 12.773 7.213 5.770 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.688 9.203 7.306 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.050 9.534 6.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 11.064 8.201 8.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.389 7.311 7.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.975 6.991 8.035 1.00 0.00 H new ATOM 172 N ALA A 12 14.109 5.480 3.585 1.00 0.00 N ATOM 173 CA ALA A 12 14.246 4.218 4.311 1.00 0.00 C ATOM 174 C ALA A 12 15.712 3.809 4.420 1.00 0.00 C ATOM 175 O ALA A 12 16.158 3.302 5.449 1.00 0.00 O ATOM 176 CB ALA A 12 13.463 3.123 3.578 1.00 0.00 C ATOM 0 H ALA A 12 13.615 5.403 2.696 1.00 0.00 H new ATOM 0 HA ALA A 12 13.849 4.351 5.317 1.00 0.00 H new ATOM 0 HB1 ALA A 12 13.563 2.181 4.117 1.00 0.00 H new ATOM 0 HB2 ALA A 12 12.410 3.401 3.526 1.00 0.00 H new ATOM 0 HB3 ALA A 12 13.858 3.007 2.569 1.00 0.00 H new ATOM 182 N ALA A 13 16.446 4.037 3.343 1.00 0.00 N ATOM 183 CA ALA A 13 17.865 3.700 3.288 1.00 0.00 C ATOM 184 C ALA A 13 18.665 4.520 4.297 1.00 0.00 C ATOM 185 O ALA A 13 19.589 4.014 4.931 1.00 0.00 O ATOM 186 CB ALA A 13 18.393 3.964 1.877 1.00 0.00 C ATOM 0 H ALA A 13 16.082 4.457 2.488 1.00 0.00 H new ATOM 0 HA ALA A 13 17.980 2.646 3.539 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.453 3.713 1.832 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.844 3.350 1.163 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.258 5.017 1.629 1.00 0.00 H new ATOM 192 N GLY A 14 18.304 5.785 4.437 1.00 0.00 N ATOM 193 CA GLY A 14 18.990 6.676 5.372 1.00 0.00 C ATOM 194 C GLY A 14 18.421 8.089 5.282 1.00 0.00 C ATOM 195 O GLY A 14 18.161 8.726 6.304 1.00 0.00 O ATOM 0 H GLY A 14 17.542 6.222 3.918 1.00 0.00 H new ATOM 0 HA2 GLY A 14 18.882 6.298 6.389 1.00 0.00 H new ATOM 0 HA3 GLY A 14 20.057 6.693 5.150 1.00 0.00 H new HETATM 199 N NH2 A 15 18.210 8.621 4.110 1.00 0.00 N TER 202 NH2 A 15