USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 107 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.0408 X(o=-0.041,f=-0.0025) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 8.171 -1.731 -1.435 1.00 0.00 N ATOM 72 CA LEU A 4 6.836 -1.723 -2.103 1.00 0.00 C ATOM 73 C LEU A 4 5.729 -2.103 -1.114 1.00 0.00 C ATOM 74 O LEU A 4 4.576 -2.208 -1.479 1.00 0.00 O ATOM 75 CB LEU A 4 6.934 -2.774 -3.212 1.00 0.00 C ATOM 76 CG LEU A 4 8.246 -2.604 -3.981 1.00 0.00 C ATOM 77 CD1 LEU A 4 8.486 -3.835 -4.856 1.00 0.00 C ATOM 78 CD2 LEU A 4 8.159 -1.360 -4.868 1.00 0.00 C ATOM 0 HA LEU A 4 6.588 -0.735 -2.491 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.882 -3.774 -2.782 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.089 -2.676 -3.893 1.00 0.00 H new ATOM 0 HG LEU A 4 9.069 -2.492 -3.275 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.420 -3.715 -5.404 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.546 -4.723 -4.226 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.663 -3.946 -5.562 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.093 -1.238 -5.416 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.336 -1.473 -5.574 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.986 -0.481 -4.247 1.00 0.00 H new ATOM 90 N PHE A 5 6.062 -2.322 0.127 1.00 0.00 N ATOM 91 CA PHE A 5 5.010 -2.708 1.113 1.00 0.00 C ATOM 92 C PHE A 5 4.175 -1.492 1.511 1.00 0.00 C ATOM 93 O PHE A 5 3.061 -1.614 1.983 1.00 0.00 O ATOM 94 CB PHE A 5 5.771 -3.257 2.319 1.00 0.00 C ATOM 95 CG PHE A 5 5.495 -4.734 2.462 1.00 0.00 C ATOM 96 CD1 PHE A 5 4.224 -5.177 2.847 1.00 0.00 C ATOM 97 CD2 PHE A 5 6.511 -5.663 2.209 1.00 0.00 C ATOM 98 CE1 PHE A 5 3.968 -6.548 2.979 1.00 0.00 C ATOM 99 CE2 PHE A 5 6.257 -7.034 2.340 1.00 0.00 C ATOM 100 CZ PHE A 5 4.985 -7.476 2.726 1.00 0.00 C ATOM 0 H PHE A 5 7.008 -2.252 0.501 1.00 0.00 H new ATOM 0 HA PHE A 5 4.317 -3.442 0.702 1.00 0.00 H new ATOM 0 HB2 PHE A 5 6.840 -3.087 2.195 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.467 -2.731 3.224 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.440 -4.461 3.043 1.00 0.00 H new ATOM 0 HD2 PHE A 5 7.492 -5.322 1.912 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.987 -6.889 3.276 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.041 -7.750 2.144 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.789 -8.533 2.828 1.00 0.00 H new ATOM 110 N LYS A 6 4.704 -0.324 1.321 1.00 0.00 N ATOM 111 CA LYS A 6 3.944 0.908 1.683 1.00 0.00 C ATOM 112 C LYS A 6 3.028 1.320 0.528 1.00 0.00 C ATOM 113 O LYS A 6 2.532 2.429 0.483 1.00 0.00 O ATOM 114 CB LYS A 6 5.004 1.982 1.949 1.00 0.00 C ATOM 115 CG LYS A 6 5.917 2.135 0.728 1.00 0.00 C ATOM 116 CD LYS A 6 6.767 3.397 0.889 1.00 0.00 C ATOM 117 CE LYS A 6 7.080 3.984 -0.487 1.00 0.00 C ATOM 118 NZ LYS A 6 8.367 4.714 -0.310 1.00 0.00 N ATOM 0 H LYS A 6 5.632 -0.162 0.930 1.00 0.00 H new ATOM 0 HA LYS A 6 3.307 0.755 2.554 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.521 2.933 2.173 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.596 1.711 2.824 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.559 1.260 0.628 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.320 2.198 -0.182 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.236 4.130 1.496 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.693 3.160 1.413 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.171 3.200 -1.239 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.288 4.655 -0.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.648 5.145 -1.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.248 5.458 0.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.104 4.049 0.000 1.00 0.00 H new ATOM 132 N LYS A 7 2.798 0.436 -0.403 1.00 0.00 N ATOM 133 CA LYS A 7 1.911 0.778 -1.553 1.00 0.00 C ATOM 134 C LYS A 7 0.856 -0.309 -1.765 1.00 0.00 C ATOM 135 O LYS A 7 -0.209 -0.061 -2.294 1.00 0.00 O ATOM 136 CB LYS A 7 2.840 0.874 -2.763 1.00 0.00 C ATOM 137 CG LYS A 7 2.008 1.108 -4.026 1.00 0.00 C ATOM 138 CD LYS A 7 2.220 2.540 -4.522 1.00 0.00 C ATOM 139 CE LYS A 7 3.693 2.744 -4.883 1.00 0.00 C ATOM 140 NZ LYS A 7 3.785 2.401 -6.329 1.00 0.00 N ATOM 0 H LYS A 7 3.185 -0.508 -0.418 1.00 0.00 H new ATOM 0 HA LYS A 7 1.368 1.708 -1.384 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.550 1.689 -2.626 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.422 -0.042 -2.862 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.297 0.398 -4.801 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.952 0.938 -3.815 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.592 2.731 -5.392 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.922 3.251 -3.751 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.006 3.772 -4.700 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.339 2.103 -4.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.767 2.517 -6.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.488 1.415 -6.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.165 3.032 -6.876 1.00 0.00 H new ATOM 154 N ILE A 8 1.141 -1.507 -1.350 1.00 0.00 N ATOM 155 CA ILE A 8 0.153 -2.611 -1.521 1.00 0.00 C ATOM 156 C ILE A 8 -0.880 -2.555 -0.401 1.00 0.00 C ATOM 157 O ILE A 8 -1.991 -3.030 -0.533 1.00 0.00 O ATOM 158 CB ILE A 8 0.968 -3.902 -1.443 1.00 0.00 C ATOM 159 CG1 ILE A 8 2.144 -3.821 -2.418 1.00 0.00 C ATOM 160 CG2 ILE A 8 0.081 -5.091 -1.813 1.00 0.00 C ATOM 161 CD1 ILE A 8 2.976 -5.101 -2.324 1.00 0.00 C ATOM 0 H ILE A 8 2.016 -1.774 -0.899 1.00 0.00 H new ATOM 0 HA ILE A 8 -0.390 -2.540 -2.464 1.00 0.00 H new ATOM 0 HB ILE A 8 1.344 -4.033 -0.428 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.777 -3.687 -3.436 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.763 -2.955 -2.186 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.663 -6.011 -1.757 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.757 -5.149 -1.119 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.296 -4.962 -2.827 1.00 0.00 H new ATOM 0 HD11 ILE A 8 3.814 -5.042 -3.019 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.355 -5.215 -1.308 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.353 -5.959 -2.578 1.00 0.00 H new ATOM 173 N LYS A 9 -0.520 -1.960 0.694 1.00 0.00 N ATOM 174 CA LYS A 9 -1.471 -1.842 1.833 1.00 0.00 C ATOM 175 C LYS A 9 -2.476 -0.733 1.521 1.00 0.00 C ATOM 176 O LYS A 9 -3.603 -0.742 1.972 1.00 0.00 O ATOM 177 CB LYS A 9 -0.580 -1.509 3.049 1.00 0.00 C ATOM 178 CG LYS A 9 -1.124 -0.297 3.820 1.00 0.00 C ATOM 179 CD LYS A 9 -0.861 0.979 3.017 1.00 0.00 C ATOM 180 CE LYS A 9 -0.116 1.990 3.891 1.00 0.00 C ATOM 181 NZ LYS A 9 -1.104 3.075 4.148 1.00 0.00 N ATOM 0 H LYS A 9 0.398 -1.546 0.854 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.055 -2.743 2.023 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.528 -2.372 3.713 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.436 -1.304 2.713 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -2.193 -0.415 3.996 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -0.646 -0.230 4.797 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.273 0.747 2.129 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.803 1.405 2.673 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.222 1.534 4.822 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.769 2.374 3.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.668 3.808 4.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.402 3.494 3.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.933 2.681 4.637 1.00 0.00 H new ATOM 195 N PHE A 10 -2.055 0.216 0.743 1.00 0.00 N ATOM 196 CA PHE A 10 -2.953 1.345 0.370 1.00 0.00 C ATOM 197 C PHE A 10 -3.885 0.909 -0.764 1.00 0.00 C ATOM 198 O PHE A 10 -4.882 1.544 -1.045 1.00 0.00 O ATOM 199 CB PHE A 10 -1.997 2.470 -0.071 1.00 0.00 C ATOM 200 CG PHE A 10 -2.571 3.236 -1.242 1.00 0.00 C ATOM 201 CD1 PHE A 10 -2.556 2.670 -2.522 1.00 0.00 C ATOM 202 CD2 PHE A 10 -3.119 4.509 -1.047 1.00 0.00 C ATOM 203 CE1 PHE A 10 -3.089 3.375 -3.607 1.00 0.00 C ATOM 204 CE2 PHE A 10 -3.651 5.215 -2.132 1.00 0.00 C ATOM 205 CZ PHE A 10 -3.636 4.648 -3.412 1.00 0.00 C ATOM 0 H PHE A 10 -1.118 0.262 0.343 1.00 0.00 H new ATOM 0 HA PHE A 10 -3.598 1.673 1.185 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -1.820 3.150 0.762 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -1.032 2.046 -0.347 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -2.133 1.688 -2.673 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.131 4.946 -0.060 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -3.078 2.937 -4.594 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -4.073 6.198 -1.982 1.00 0.00 H new ATOM 0 HZ PHE A 10 -4.047 5.193 -4.249 1.00 0.00 H new ATOM 215 N LEU A 11 -3.564 -0.168 -1.415 1.00 0.00 N ATOM 216 CA LEU A 11 -4.428 -0.645 -2.533 1.00 0.00 C ATOM 217 C LEU A 11 -5.628 -1.414 -1.984 1.00 0.00 C ATOM 218 O LEU A 11 -6.538 -1.766 -2.707 1.00 0.00 O ATOM 219 CB LEU A 11 -3.538 -1.560 -3.372 1.00 0.00 C ATOM 220 CG LEU A 11 -3.129 -0.828 -4.647 1.00 0.00 C ATOM 221 CD1 LEU A 11 -2.358 -1.781 -5.562 1.00 0.00 C ATOM 222 CD2 LEU A 11 -4.383 -0.331 -5.370 1.00 0.00 C ATOM 0 H LEU A 11 -2.742 -0.741 -1.225 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.825 0.181 -3.124 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.654 -1.848 -2.804 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.071 -2.478 -3.620 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.493 0.020 -4.391 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.067 -1.256 -6.472 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.466 -2.137 -5.047 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.991 -2.630 -5.820 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.094 0.192 -6.281 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -5.017 -1.180 -5.625 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.932 0.349 -4.719 1.00 0.00 H new ATOM 234 N HIS A 12 -5.637 -1.667 -0.711 1.00 0.00 N ATOM 235 CA HIS A 12 -6.780 -2.404 -0.105 1.00 0.00 C ATOM 236 C HIS A 12 -7.577 -1.469 0.795 1.00 0.00 C ATOM 237 O HIS A 12 -8.754 -1.652 1.027 1.00 0.00 O ATOM 238 CB HIS A 12 -6.142 -3.526 0.708 1.00 0.00 C ATOM 239 CG HIS A 12 -6.376 -4.836 0.010 1.00 0.00 C ATOM 240 ND1 HIS A 12 -6.819 -5.964 0.681 1.00 0.00 N ATOM 241 CD2 HIS A 12 -6.238 -5.209 -1.304 1.00 0.00 C ATOM 242 CE1 HIS A 12 -6.931 -6.954 -0.223 1.00 0.00 C ATOM 243 NE2 HIS A 12 -6.588 -6.548 -1.448 1.00 0.00 N ATOM 0 H HIS A 12 -4.901 -1.396 -0.059 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.471 -2.793 -0.853 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.073 -3.347 0.821 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.569 -3.553 1.711 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -5.908 -4.562 -2.104 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -7.259 -7.956 0.013 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -6.584 -7.101 -2.305 1.00 0.00 H new ATOM 251 N SER A 13 -6.936 -0.460 1.293 1.00 0.00 N ATOM 252 CA SER A 13 -7.637 0.514 2.173 1.00 0.00 C ATOM 253 C SER A 13 -8.317 1.581 1.315 1.00 0.00 C ATOM 254 O SER A 13 -9.179 2.307 1.768 1.00 0.00 O ATOM 255 CB SER A 13 -6.536 1.127 3.038 1.00 0.00 C ATOM 256 OG SER A 13 -6.252 2.442 2.577 1.00 0.00 O ATOM 0 H SER A 13 -5.949 -0.262 1.130 1.00 0.00 H new ATOM 0 HA SER A 13 -8.413 0.052 2.783 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.851 1.155 4.081 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.637 0.512 2.993 1.00 0.00 H new ATOM 0 HG SER A 13 -5.547 2.838 3.131 1.00 0.00 H new ATOM 262 N ALA A 14 -7.920 1.680 0.080 1.00 0.00 N ATOM 263 CA ALA A 14 -8.524 2.700 -0.828 1.00 0.00 C ATOM 264 C ALA A 14 -9.794 2.163 -1.493 1.00 0.00 C ATOM 265 O ALA A 14 -10.618 2.915 -1.977 1.00 0.00 O ATOM 266 CB ALA A 14 -7.447 2.985 -1.876 1.00 0.00 C ATOM 0 H ALA A 14 -7.199 1.097 -0.345 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.820 3.598 -0.286 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -7.815 3.728 -2.583 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -6.552 3.365 -1.384 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -7.205 2.065 -2.409 1.00 0.00 H new