USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -149:sc= 0.841 (180deg=0.433) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N ILE A 4 -3.200 -0.192 -3.787 1.00 0.00 N ATOM 55 CA ILE A 4 -4.607 0.151 -3.842 1.00 0.00 C ATOM 56 C ILE A 4 -5.057 1.333 -3.008 1.00 0.00 C ATOM 57 O ILE A 4 -6.048 1.967 -3.333 1.00 0.00 O ATOM 58 CB ILE A 4 -5.512 -1.052 -3.570 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.281 -1.678 -2.171 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.305 -2.075 -4.710 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.280 -2.797 -1.834 1.00 0.00 C ATOM 0 HA ILE A 4 -4.718 0.479 -4.876 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.550 -0.720 -3.555 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.268 -2.078 -2.122 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.352 -0.897 -1.414 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -5.941 -2.944 -4.539 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.567 -1.616 -5.663 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.261 -2.388 -4.733 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -6.063 -3.192 -0.842 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.294 -2.397 -1.851 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.193 -3.596 -2.570 1.00 0.00 H new ATOM 73 N LEU A 5 -4.384 1.644 -1.888 1.00 0.00 N ATOM 74 CA LEU A 5 -4.717 2.724 -0.974 1.00 0.00 C ATOM 75 C LEU A 5 -4.921 4.093 -1.622 1.00 0.00 C ATOM 76 O LEU A 5 -5.850 4.819 -1.273 1.00 0.00 O ATOM 77 CB LEU A 5 -3.633 2.807 0.130 1.00 0.00 C ATOM 78 CG LEU A 5 -3.348 1.470 0.861 1.00 0.00 C ATOM 79 CD1 LEU A 5 -2.210 1.648 1.875 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.586 0.895 1.565 1.00 0.00 C ATOM 0 H LEU A 5 -3.560 1.121 -1.592 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.692 2.471 -0.557 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.706 3.166 -0.317 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.940 3.550 0.866 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.054 0.754 0.094 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.021 0.701 2.380 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.307 1.968 1.356 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.492 2.402 2.610 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.322 -0.041 2.058 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.946 1.607 2.307 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.369 0.710 0.830 1.00 0.00 H new ATOM 92 N ALA A 6 -4.107 4.456 -2.637 1.00 0.00 N ATOM 93 CA ALA A 6 -4.324 5.648 -3.441 1.00 0.00 C ATOM 94 C ALA A 6 -5.650 5.616 -4.217 1.00 0.00 C ATOM 95 O ALA A 6 -6.411 6.580 -4.265 1.00 0.00 O ATOM 96 CB ALA A 6 -3.153 5.784 -4.435 1.00 0.00 C ATOM 0 H ALA A 6 -3.283 3.920 -2.911 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.376 6.501 -2.764 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.298 6.674 -5.048 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.216 5.871 -3.884 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.116 4.903 -5.076 1.00 0.00 H new ATOM 102 N SER A 7 -5.985 4.464 -4.818 1.00 0.00 N ATOM 103 CA SER A 7 -7.261 4.206 -5.462 1.00 0.00 C ATOM 104 C SER A 7 -8.437 4.122 -4.501 1.00 0.00 C ATOM 105 O SER A 7 -9.558 4.500 -4.824 1.00 0.00 O ATOM 106 CB SER A 7 -7.262 2.867 -6.247 1.00 0.00 C ATOM 107 OG SER A 7 -6.121 2.773 -7.097 1.00 0.00 O ATOM 0 H SER A 7 -5.349 3.668 -4.865 1.00 0.00 H new ATOM 0 HA SER A 7 -7.382 5.065 -6.122 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.269 2.031 -5.547 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.171 2.791 -6.843 1.00 0.00 H new ATOM 0 HG SER A 7 -6.142 1.921 -7.580 1.00 0.00 H new ATOM 113 N LEU A 8 -8.239 3.604 -3.278 1.00 0.00 N ATOM 114 CA LEU A 8 -9.239 3.625 -2.227 1.00 0.00 C ATOM 115 C LEU A 8 -9.583 5.017 -1.761 1.00 0.00 C ATOM 116 O LEU A 8 -10.754 5.330 -1.544 1.00 0.00 O ATOM 117 CB LEU A 8 -8.859 2.748 -1.007 1.00 0.00 C ATOM 118 CG LEU A 8 -8.835 1.228 -1.285 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.367 0.477 -0.032 1.00 0.00 C ATOM 120 CD2 LEU A 8 -10.206 0.680 -1.717 1.00 0.00 C ATOM 0 H LEU A 8 -7.366 3.156 -3.000 1.00 0.00 H new ATOM 0 HA LEU A 8 -10.125 3.195 -2.694 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.876 3.054 -0.650 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.566 2.945 -0.201 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.141 1.069 -2.111 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.352 -0.594 -0.234 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.365 0.809 0.238 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -9.051 0.681 0.791 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -10.129 -0.392 -1.899 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.936 0.863 -0.928 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.526 1.180 -2.631 1.00 0.00 H new ATOM 132 N ALA A 9 -8.573 5.907 -1.679 1.00 0.00 N ATOM 133 CA ALA A 9 -8.770 7.328 -1.493 1.00 0.00 C ATOM 134 C ALA A 9 -9.633 7.922 -2.597 1.00 0.00 C ATOM 135 O ALA A 9 -10.517 8.724 -2.331 1.00 0.00 O ATOM 136 CB ALA A 9 -7.416 8.055 -1.391 1.00 0.00 C ATOM 0 H ALA A 9 -7.591 5.638 -1.743 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.304 7.471 -0.554 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.586 9.123 -1.251 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.855 7.663 -0.542 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.847 7.895 -2.307 1.00 0.00 H new ATOM 142 N ALA A 10 -9.453 7.492 -3.859 1.00 0.00 N ATOM 143 CA ALA A 10 -10.361 7.851 -4.931 1.00 0.00 C ATOM 144 C ALA A 10 -11.785 7.345 -4.816 1.00 0.00 C ATOM 145 O ALA A 10 -12.756 8.066 -5.026 1.00 0.00 O ATOM 146 CB ALA A 10 -9.837 7.288 -6.273 1.00 0.00 C ATOM 0 H ALA A 10 -8.680 6.893 -4.149 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.390 8.939 -4.871 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.523 7.561 -7.075 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.851 7.704 -6.482 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.767 6.202 -6.209 1.00 0.00 H new ATOM 152 N LYS A 11 -11.938 6.049 -4.514 1.00 0.00 N ATOM 153 CA LYS A 11 -13.221 5.394 -4.551 1.00 0.00 C ATOM 154 C LYS A 11 -14.100 5.694 -3.357 1.00 0.00 C ATOM 155 O LYS A 11 -15.307 5.903 -3.481 1.00 0.00 O ATOM 156 CB LYS A 11 -13.007 3.858 -4.696 1.00 0.00 C ATOM 157 CG LYS A 11 -14.291 3.018 -4.885 1.00 0.00 C ATOM 158 CD LYS A 11 -14.910 2.517 -3.564 1.00 0.00 C ATOM 159 CE LYS A 11 -16.329 1.964 -3.710 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.947 1.849 -2.370 1.00 0.00 N ATOM 0 H LYS A 11 -11.168 5.439 -4.239 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.755 5.792 -5.414 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.350 3.680 -5.547 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.486 3.497 -3.809 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.030 3.617 -5.417 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.062 2.159 -5.516 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.270 1.740 -3.147 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.923 3.338 -2.847 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.925 2.621 -4.343 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.304 0.989 -4.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.616 1.053 -2.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.206 1.685 -1.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.454 2.729 -2.145 1.00 0.00 H new ATOM 174 N PHE A 12 -13.527 5.688 -2.140 1.00 0.00 N ATOM 175 CA PHE A 12 -14.292 5.966 -0.940 1.00 0.00 C ATOM 176 C PHE A 12 -14.249 7.432 -0.617 1.00 0.00 C ATOM 177 O PHE A 12 -15.087 7.956 0.115 1.00 0.00 O ATOM 178 CB PHE A 12 -13.761 5.156 0.269 1.00 0.00 C ATOM 179 CG PHE A 12 -14.276 3.741 0.222 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.542 3.446 0.754 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.491 2.696 -0.287 1.00 0.00 C ATOM 182 CE1 PHE A 12 -16.005 2.123 0.809 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.953 1.371 -0.242 1.00 0.00 C ATOM 184 CZ PHE A 12 -15.206 1.085 0.314 1.00 0.00 C ATOM 0 H PHE A 12 -12.539 5.493 -1.976 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.322 5.666 -1.132 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.671 5.153 0.262 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -14.073 5.632 1.199 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -16.166 4.246 1.125 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.524 2.912 -0.717 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.975 1.906 1.232 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.342 0.572 -0.636 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.556 0.064 0.361 1.00 0.00 H new ATOM 194 N GLY A 13 -13.319 8.150 -1.253 1.00 0.00 N ATOM 195 CA GLY A 13 -13.341 9.586 -1.304 1.00 0.00 C ATOM 196 C GLY A 13 -13.596 10.077 -2.694 1.00 0.00 C ATOM 197 O GLY A 13 -12.655 10.537 -3.334 1.00 0.00 O ATOM 0 H GLY A 13 -12.530 7.733 -1.746 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.114 9.964 -0.635 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.390 9.979 -0.946 1.00 0.00 H new ATOM 201 N PRO A 14 -14.825 10.137 -3.212 1.00 0.00 N ATOM 202 CA PRO A 14 -15.126 10.972 -4.368 1.00 0.00 C ATOM 203 C PRO A 14 -14.888 12.423 -4.014 1.00 0.00 C ATOM 204 O PRO A 14 -14.532 13.215 -4.877 1.00 0.00 O ATOM 205 CB PRO A 14 -16.586 10.642 -4.708 1.00 0.00 C ATOM 206 CG PRO A 14 -17.190 10.156 -3.386 1.00 0.00 C ATOM 207 CD PRO A 14 -16.014 9.449 -2.707 1.00 0.00 C ATOM 0 HA PRO A 14 -14.493 10.787 -5.236 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.113 11.518 -5.086 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.650 9.874 -5.479 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.564 10.985 -2.785 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.028 9.478 -3.550 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.082 9.521 -1.622 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -15.993 8.388 -2.955 1.00 0.00 H new ATOM 215 N LYS A 15 -15.021 12.780 -2.719 1.00 0.00 N ATOM 216 CA LYS A 15 -14.500 14.021 -2.184 1.00 0.00 C ATOM 217 C LYS A 15 -12.975 14.119 -2.314 1.00 0.00 C ATOM 218 O LYS A 15 -12.436 15.128 -2.763 1.00 0.00 O ATOM 219 CB LYS A 15 -14.808 14.200 -0.665 1.00 0.00 C ATOM 220 CG LYS A 15 -16.291 14.273 -0.234 1.00 0.00 C ATOM 221 CD LYS A 15 -16.972 12.900 -0.049 1.00 0.00 C ATOM 222 CE LYS A 15 -17.931 12.813 1.154 1.00 0.00 C ATOM 223 NZ LYS A 15 -19.025 13.808 1.052 1.00 0.00 N ATOM 0 H LYS A 15 -15.497 12.202 -2.026 1.00 0.00 H new ATOM 0 HA LYS A 15 -14.997 14.791 -2.774 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.344 13.372 -0.129 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.316 15.113 -0.329 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.357 14.826 0.703 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -16.846 14.842 -0.980 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -17.526 12.660 -0.956 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.200 12.139 0.064 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.354 11.810 1.211 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -17.374 12.977 2.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -19.651 13.721 1.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -18.621 14.766 1.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -19.571 13.636 0.184 1.00 0.00 H new