USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 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+ -151:sc= 0.823 (180deg=0.432) USER MOD Single : A 15 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.056) USER MOD ----------------------------------------------------------------- ATOM 54 N ILE A 4 -3.267 -0.230 -4.338 1.00 0.00 N ATOM 55 CA ILE A 4 -4.657 0.152 -4.212 1.00 0.00 C ATOM 56 C ILE A 4 -4.976 1.341 -3.332 1.00 0.00 C ATOM 57 O ILE A 4 -5.990 1.986 -3.536 1.00 0.00 O ATOM 58 CB ILE A 4 -5.557 -1.031 -3.840 1.00 0.00 C ATOM 59 CG1 ILE A 4 -5.203 -1.656 -2.466 1.00 0.00 C ATOM 60 CG2 ILE A 4 -5.493 -2.066 -4.986 1.00 0.00 C ATOM 61 CD1 ILE A 4 -6.191 -2.744 -2.028 1.00 0.00 C ATOM 0 HA ILE A 4 -4.880 0.495 -5.222 1.00 0.00 H new ATOM 0 HB ILE A 4 -6.580 -0.672 -3.723 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -4.201 -2.082 -2.515 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -5.179 -0.870 -1.711 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -6.127 -2.918 -4.742 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -5.842 -1.607 -5.911 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -4.465 -2.404 -5.114 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -5.888 -3.142 -1.059 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.191 -2.317 -1.949 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.197 -3.548 -2.764 1.00 0.00 H new ATOM 73 N LEU A 5 -4.170 1.651 -2.303 1.00 0.00 N ATOM 74 CA LEU A 5 -4.439 2.685 -1.317 1.00 0.00 C ATOM 75 C LEU A 5 -4.724 4.075 -1.880 1.00 0.00 C ATOM 76 O LEU A 5 -5.646 4.757 -1.435 1.00 0.00 O ATOM 77 CB LEU A 5 -3.274 2.741 -0.301 1.00 0.00 C ATOM 78 CG LEU A 5 -2.911 1.381 0.342 1.00 0.00 C ATOM 79 CD1 LEU A 5 -1.721 1.547 1.298 1.00 0.00 C ATOM 80 CD2 LEU A 5 -4.091 0.739 1.089 1.00 0.00 C ATOM 0 H LEU A 5 -3.287 1.167 -2.138 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.371 2.393 -0.833 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.391 3.138 -0.803 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.534 3.444 0.491 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.643 0.710 -0.475 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.475 0.583 1.744 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.859 1.921 0.745 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.982 2.255 2.085 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.776 -0.212 1.518 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.423 1.405 1.886 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.913 0.568 0.393 1.00 0.00 H new ATOM 92 N ALA A 6 -3.992 4.503 -2.928 1.00 0.00 N ATOM 93 CA ALA A 6 -4.289 5.722 -3.661 1.00 0.00 C ATOM 94 C ALA A 6 -5.663 5.684 -4.348 1.00 0.00 C ATOM 95 O ALA A 6 -6.450 6.629 -4.314 1.00 0.00 O ATOM 96 CB ALA A 6 -3.189 5.931 -4.719 1.00 0.00 C ATOM 0 H ALA A 6 -3.177 4.001 -3.281 1.00 0.00 H new ATOM 0 HA ALA A 6 -4.317 6.546 -2.948 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.393 6.842 -5.281 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.221 6.019 -4.225 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -3.173 5.080 -5.400 1.00 0.00 H new ATOM 102 N SER A 7 -6.006 4.541 -4.965 1.00 0.00 N ATOM 103 CA SER A 7 -7.311 4.270 -5.546 1.00 0.00 C ATOM 104 C SER A 7 -8.433 4.122 -4.529 1.00 0.00 C ATOM 105 O SER A 7 -9.585 4.452 -4.787 1.00 0.00 O ATOM 106 CB SER A 7 -7.323 2.959 -6.378 1.00 0.00 C ATOM 107 OG SER A 7 -6.221 2.914 -7.282 1.00 0.00 O ATOM 0 H SER A 7 -5.355 3.763 -5.071 1.00 0.00 H new ATOM 0 HA SER A 7 -7.488 5.149 -6.166 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.283 2.100 -5.709 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.257 2.887 -6.935 1.00 0.00 H new ATOM 0 HG SER A 7 -6.251 2.078 -7.793 1.00 0.00 H new ATOM 113 N LEU A 8 -8.152 3.594 -3.329 1.00 0.00 N ATOM 114 CA LEU A 8 -9.092 3.566 -2.228 1.00 0.00 C ATOM 115 C LEU A 8 -9.427 4.938 -1.706 1.00 0.00 C ATOM 116 O LEU A 8 -10.595 5.237 -1.456 1.00 0.00 O ATOM 117 CB LEU A 8 -8.628 2.660 -1.062 1.00 0.00 C ATOM 118 CG LEU A 8 -8.623 1.150 -1.387 1.00 0.00 C ATOM 119 CD1 LEU A 8 -8.043 0.363 -0.205 1.00 0.00 C ATOM 120 CD2 LEU A 8 -10.024 0.610 -1.718 1.00 0.00 C ATOM 0 H LEU A 8 -7.251 3.172 -3.105 1.00 0.00 H new ATOM 0 HA LEU A 8 -9.999 3.135 -2.652 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -7.623 2.958 -0.765 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -9.278 2.832 -0.204 1.00 0.00 H new ATOM 0 HG LEU A 8 -8.002 1.019 -2.273 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -8.043 -0.701 -0.441 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -7.022 0.693 -0.014 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -8.652 0.537 0.682 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -9.961 -0.456 -1.938 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -10.685 0.766 -0.865 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -10.421 1.137 -2.586 1.00 0.00 H new ATOM 132 N ALA A 9 -8.420 5.831 -1.613 1.00 0.00 N ATOM 133 CA ALA A 9 -8.635 7.240 -1.365 1.00 0.00 C ATOM 134 C ALA A 9 -9.516 7.862 -2.437 1.00 0.00 C ATOM 135 O ALA A 9 -10.469 8.569 -2.135 1.00 0.00 O ATOM 136 CB ALA A 9 -7.284 7.975 -1.269 1.00 0.00 C ATOM 0 H ALA A 9 -7.437 5.577 -1.711 1.00 0.00 H new ATOM 0 HA ALA A 9 -9.156 7.343 -0.413 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -7.459 9.035 -1.082 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.698 7.554 -0.452 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.738 7.857 -2.205 1.00 0.00 H new ATOM 142 N ALA A 10 -9.277 7.525 -3.716 1.00 0.00 N ATOM 143 CA ALA A 10 -10.122 7.933 -4.814 1.00 0.00 C ATOM 144 C ALA A 10 -11.577 7.476 -4.764 1.00 0.00 C ATOM 145 O ALA A 10 -12.508 8.233 -5.020 1.00 0.00 O ATOM 146 CB ALA A 10 -9.540 7.340 -6.113 1.00 0.00 C ATOM 0 H ALA A 10 -8.480 6.956 -4.003 1.00 0.00 H new ATOM 0 HA ALA A 10 -10.132 9.022 -4.758 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.162 7.635 -6.958 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.526 7.713 -6.261 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.520 6.253 -6.039 1.00 0.00 H new ATOM 152 N LYS A 11 -11.802 6.189 -4.459 1.00 0.00 N ATOM 153 CA LYS A 11 -13.118 5.598 -4.483 1.00 0.00 C ATOM 154 C LYS A 11 -13.943 5.874 -3.244 1.00 0.00 C ATOM 155 O LYS A 11 -15.142 6.144 -3.319 1.00 0.00 O ATOM 156 CB LYS A 11 -12.989 4.058 -4.697 1.00 0.00 C ATOM 157 CG LYS A 11 -14.316 3.272 -4.817 1.00 0.00 C ATOM 158 CD LYS A 11 -14.844 2.727 -3.473 1.00 0.00 C ATOM 159 CE LYS A 11 -16.307 2.277 -3.501 1.00 0.00 C ATOM 160 NZ LYS A 11 -16.805 2.142 -2.112 1.00 0.00 N ATOM 0 H LYS A 11 -11.063 5.539 -4.190 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.651 6.066 -5.310 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -12.406 3.885 -5.601 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -12.419 3.643 -3.866 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.073 3.921 -5.257 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.172 2.438 -5.505 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.224 1.884 -3.168 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.729 3.499 -2.712 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.912 3.001 -4.047 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.397 1.326 -4.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -17.549 1.416 -2.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -16.021 1.863 -1.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -17.194 3.052 -1.793 1.00 0.00 H new ATOM 174 N PHE A 12 -13.345 5.760 -2.042 1.00 0.00 N ATOM 175 CA PHE A 12 -14.082 5.977 -0.810 1.00 0.00 C ATOM 176 C PHE A 12 -14.105 7.432 -0.443 1.00 0.00 C ATOM 177 O PHE A 12 -14.977 7.901 0.286 1.00 0.00 O ATOM 178 CB PHE A 12 -13.499 5.155 0.367 1.00 0.00 C ATOM 179 CG PHE A 12 -14.009 3.738 0.319 1.00 0.00 C ATOM 180 CD1 PHE A 12 -15.230 3.417 0.939 1.00 0.00 C ATOM 181 CD2 PHE A 12 -13.264 2.713 -0.287 1.00 0.00 C ATOM 182 CE1 PHE A 12 -15.684 2.093 0.981 1.00 0.00 C ATOM 183 CE2 PHE A 12 -13.721 1.389 -0.257 1.00 0.00 C ATOM 184 CZ PHE A 12 -14.928 1.077 0.383 1.00 0.00 C ATOM 0 H PHE A 12 -12.362 5.521 -1.912 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.101 5.637 -0.993 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -12.410 5.159 0.318 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -13.777 5.617 1.315 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -15.824 4.200 1.387 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.332 2.947 -0.780 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -16.615 1.856 1.474 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.142 0.608 -0.728 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.275 0.055 0.415 1.00 0.00 H new ATOM 194 N GLY A 13 -13.192 8.203 -1.037 1.00 0.00 N ATOM 195 CA GLY A 13 -13.287 9.634 -1.081 1.00 0.00 C ATOM 196 C GLY A 13 -13.616 10.098 -2.464 1.00 0.00 C ATOM 197 O GLY A 13 -12.699 10.518 -3.159 1.00 0.00 O ATOM 0 H GLY A 13 -12.363 7.832 -1.501 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -14.054 9.974 -0.385 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.345 10.076 -0.758 1.00 0.00 H new ATOM 201 N PRO A 14 -14.864 10.173 -2.929 1.00 0.00 N ATOM 202 CA PRO A 14 -15.204 11.002 -4.081 1.00 0.00 C ATOM 203 C PRO A 14 -14.918 12.455 -3.757 1.00 0.00 C ATOM 204 O PRO A 14 -14.574 13.227 -4.644 1.00 0.00 O ATOM 205 CB PRO A 14 -16.689 10.704 -4.339 1.00 0.00 C ATOM 206 CG PRO A 14 -17.234 10.249 -2.981 1.00 0.00 C ATOM 207 CD PRO A 14 -16.043 9.524 -2.351 1.00 0.00 C ATOM 0 HA PRO A 14 -14.620 10.791 -4.977 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -17.214 11.588 -4.701 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.812 9.929 -5.095 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.558 11.094 -2.374 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.094 9.589 -3.093 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.053 9.616 -1.265 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.061 8.459 -2.581 1.00 0.00 H new ATOM 215 N LYS A 15 -14.998 12.826 -2.459 1.00 0.00 N ATOM 216 CA LYS A 15 -14.424 14.052 -1.950 1.00 0.00 C ATOM 217 C LYS A 15 -12.905 14.107 -2.130 1.00 0.00 C ATOM 218 O LYS A 15 -12.363 15.102 -2.595 1.00 0.00 O ATOM 219 CB LYS A 15 -14.684 14.267 -0.429 1.00 0.00 C ATOM 220 CG LYS A 15 -16.148 14.489 0.006 1.00 0.00 C ATOM 221 CD LYS A 15 -16.914 13.192 0.327 1.00 0.00 C ATOM 222 CE LYS A 15 -18.262 13.402 1.042 1.00 0.00 C ATOM 223 NZ LYS A 15 -18.067 13.912 2.422 1.00 0.00 N ATOM 0 H LYS A 15 -15.469 12.268 -1.747 1.00 0.00 H new ATOM 0 HA LYS A 15 -14.918 14.829 -2.534 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -14.299 13.399 0.107 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -14.099 15.128 -0.104 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -16.160 15.132 0.886 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -16.674 15.022 -0.786 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -17.091 12.651 -0.603 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -16.283 12.558 0.949 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -18.871 14.106 0.475 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -18.810 12.460 1.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -18.975 13.899 2.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -17.383 13.308 2.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -17.706 14.886 2.384 1.00 0.00 H new