USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 118 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 71 N LEU A 4 -5.422 -0.727 -0.249 1.00 0.00 N ATOM 72 CA LEU A 4 -4.330 -0.107 -0.945 1.00 0.00 C ATOM 73 C LEU A 4 -3.376 0.468 0.077 1.00 0.00 C ATOM 74 O LEU A 4 -2.178 0.558 -0.166 1.00 0.00 O ATOM 75 CB LEU A 4 -4.804 0.973 -1.872 1.00 0.00 C ATOM 76 CG LEU A 4 -4.588 0.704 -3.361 1.00 0.00 C ATOM 77 CD1 LEU A 4 -5.834 0.088 -3.979 1.00 0.00 C ATOM 78 CD2 LEU A 4 -4.211 1.989 -4.086 1.00 0.00 C ATOM 0 HA LEU A 4 -3.829 -0.859 -1.555 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.868 1.134 -1.700 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -4.295 1.901 -1.611 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.767 -0.005 -3.467 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -5.661 -0.096 -5.039 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -6.061 -0.854 -3.479 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.674 0.772 -3.862 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -4.061 1.779 -5.145 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -5.011 2.720 -3.971 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.290 2.389 -3.662 1.00 0.00 H new ATOM 90 N PHE A 5 -3.904 0.791 1.263 1.00 0.00 N ATOM 91 CA PHE A 5 -3.064 1.283 2.337 1.00 0.00 C ATOM 92 C PHE A 5 -2.075 0.198 2.654 1.00 0.00 C ATOM 93 O PHE A 5 -0.963 0.434 3.125 1.00 0.00 O ATOM 94 CB PHE A 5 -3.907 1.590 3.559 1.00 0.00 C ATOM 95 CG PHE A 5 -3.107 1.743 4.821 1.00 0.00 C ATOM 96 CD1 PHE A 5 -2.565 2.968 5.161 1.00 0.00 C ATOM 97 CD2 PHE A 5 -2.879 0.657 5.651 1.00 0.00 C ATOM 98 CE1 PHE A 5 -1.807 3.113 6.307 1.00 0.00 C ATOM 99 CE2 PHE A 5 -2.125 0.795 6.801 1.00 0.00 C ATOM 100 CZ PHE A 5 -1.587 2.024 7.130 1.00 0.00 C ATOM 0 H PHE A 5 -4.895 0.719 1.492 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.555 2.200 2.042 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -4.468 2.508 3.381 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.637 0.792 3.696 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.736 3.822 4.523 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -3.295 -0.307 5.397 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.387 4.075 6.560 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.957 -0.058 7.442 1.00 0.00 H new ATOM 0 HZ PHE A 5 -0.996 2.134 8.027 1.00 0.00 H new ATOM 110 N LYS A 6 -2.517 -0.999 2.337 1.00 0.00 N ATOM 111 CA LYS A 6 -1.738 -2.178 2.516 1.00 0.00 C ATOM 112 C LYS A 6 -0.851 -2.364 1.296 1.00 0.00 C ATOM 113 O LYS A 6 0.236 -2.933 1.384 1.00 0.00 O ATOM 114 CB LYS A 6 -2.654 -3.380 2.752 1.00 0.00 C ATOM 115 CG LYS A 6 -3.322 -3.916 1.499 1.00 0.00 C ATOM 116 CD LYS A 6 -3.318 -5.436 1.468 1.00 0.00 C ATOM 117 CE LYS A 6 -1.972 -5.981 1.019 1.00 0.00 C ATOM 118 NZ LYS A 6 -1.878 -7.454 1.208 1.00 0.00 N ATOM 0 H LYS A 6 -3.442 -1.170 1.943 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.100 -2.087 3.395 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.072 -4.180 3.209 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.426 -3.098 3.468 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.349 -3.553 1.450 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.806 -3.532 0.619 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.555 -5.822 2.459 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.098 -5.789 0.793 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.815 -5.739 -0.032 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.177 -5.492 1.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.945 -7.786 0.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.002 -7.683 2.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.621 -7.923 0.652 1.00 0.00 H new ATOM 132 N LYS A 7 -1.312 -1.836 0.153 1.00 0.00 N ATOM 133 CA LYS A 7 -0.535 -1.911 -1.067 1.00 0.00 C ATOM 134 C LYS A 7 0.415 -0.745 -1.143 1.00 0.00 C ATOM 135 O LYS A 7 1.381 -0.759 -1.908 1.00 0.00 O ATOM 136 CB LYS A 7 -1.444 -1.947 -2.297 1.00 0.00 C ATOM 137 CG LYS A 7 -0.687 -2.061 -3.611 1.00 0.00 C ATOM 138 CD LYS A 7 0.108 -3.356 -3.688 1.00 0.00 C ATOM 139 CE LYS A 7 1.560 -3.099 -4.055 1.00 0.00 C ATOM 140 NZ LYS A 7 1.805 -3.271 -5.514 1.00 0.00 N ATOM 0 H LYS A 7 -2.209 -1.360 0.060 1.00 0.00 H new ATOM 0 HA LYS A 7 0.041 -2.836 -1.053 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.129 -2.790 -2.208 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.052 -1.043 -2.315 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.391 -2.015 -4.442 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.012 -1.212 -3.718 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.060 -3.871 -2.728 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.343 -4.017 -4.427 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.836 -2.087 -3.758 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.201 -3.781 -3.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.807 -3.087 -5.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.567 -4.244 -5.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.212 -2.603 -6.047 1.00 0.00 H new ATOM 154 N ILE A 8 0.154 0.263 -0.331 1.00 0.00 N ATOM 155 CA ILE A 8 1.007 1.426 -0.316 1.00 0.00 C ATOM 156 C ILE A 8 2.063 1.303 0.766 1.00 0.00 C ATOM 157 O ILE A 8 3.182 1.797 0.626 1.00 0.00 O ATOM 158 CB ILE A 8 0.193 2.728 -0.137 1.00 0.00 C ATOM 159 CG1 ILE A 8 -0.538 3.074 -1.435 1.00 0.00 C ATOM 160 CG2 ILE A 8 1.092 3.881 0.291 1.00 0.00 C ATOM 161 CD1 ILE A 8 -1.783 3.909 -1.223 1.00 0.00 C ATOM 0 H ILE A 8 -0.633 0.296 0.317 1.00 0.00 H new ATOM 0 HA ILE A 8 1.506 1.479 -1.284 1.00 0.00 H new ATOM 0 HB ILE A 8 -0.543 2.566 0.651 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.143 3.613 -2.094 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.812 2.151 -1.946 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.494 4.784 0.410 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.571 3.636 1.239 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.855 4.049 -0.469 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.250 4.117 -2.186 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.483 3.364 -0.590 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.513 4.848 -0.741 1.00 0.00 H new ATOM 173 N GLY A 9 1.700 0.620 1.829 1.00 0.00 N ATOM 174 CA GLY A 9 2.623 0.407 2.920 1.00 0.00 C ATOM 175 C GLY A 9 3.700 -0.581 2.532 1.00 0.00 C ATOM 176 O GLY A 9 4.851 -0.477 2.957 1.00 0.00 O ATOM 0 H GLY A 9 0.778 0.205 1.961 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.079 1.355 3.206 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.083 0.038 3.792 1.00 0.00 H new ATOM 180 N ALA A 10 3.340 -1.544 1.700 1.00 0.00 N ATOM 181 CA ALA A 10 4.310 -2.521 1.271 1.00 0.00 C ATOM 182 C ALA A 10 5.272 -1.900 0.290 1.00 0.00 C ATOM 183 O ALA A 10 6.454 -2.227 0.289 1.00 0.00 O ATOM 184 CB ALA A 10 3.650 -3.754 0.681 1.00 0.00 C ATOM 0 H ALA A 10 2.402 -1.665 1.318 1.00 0.00 H new ATOM 0 HA ALA A 10 4.866 -2.849 2.149 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.417 -4.464 0.371 1.00 0.00 H new ATOM 0 HB2 ALA A 10 3.008 -4.217 1.431 1.00 0.00 H new ATOM 0 HB3 ALA A 10 3.050 -3.467 -0.183 1.00 0.00 H new ATOM 190 N VAL A 11 4.794 -0.963 -0.519 1.00 0.00 N ATOM 191 CA VAL A 11 5.691 -0.291 -1.438 1.00 0.00 C ATOM 192 C VAL A 11 6.828 0.300 -0.622 1.00 0.00 C ATOM 193 O VAL A 11 7.970 0.377 -1.071 1.00 0.00 O ATOM 194 CB VAL A 11 4.990 0.813 -2.241 1.00 0.00 C ATOM 195 CG1 VAL A 11 5.977 1.488 -3.181 1.00 0.00 C ATOM 196 CG2 VAL A 11 3.811 0.239 -3.007 1.00 0.00 C ATOM 0 H VAL A 11 3.821 -0.661 -0.556 1.00 0.00 H new ATOM 0 HA VAL A 11 6.058 -1.015 -2.165 1.00 0.00 H new ATOM 0 HB VAL A 11 4.610 1.566 -1.551 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.467 2.269 -3.745 1.00 0.00 H new ATOM 0 HG12 VAL A 11 6.788 1.929 -2.601 1.00 0.00 H new ATOM 0 HG13 VAL A 11 6.385 0.750 -3.872 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.323 1.033 -3.572 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.163 -0.531 -3.693 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.099 -0.197 -2.306 1.00 0.00 H new ATOM 206 N LEU A 12 6.495 0.652 0.618 1.00 0.00 N ATOM 207 CA LEU A 12 7.465 1.165 1.568 1.00 0.00 C ATOM 208 C LEU A 12 8.614 0.180 1.658 1.00 0.00 C ATOM 209 O LEU A 12 9.778 0.549 1.815 1.00 0.00 O ATOM 210 CB LEU A 12 6.806 1.280 2.938 1.00 0.00 C ATOM 211 CG LEU A 12 7.683 1.883 4.036 1.00 0.00 C ATOM 212 CD1 LEU A 12 7.976 3.346 3.742 1.00 0.00 C ATOM 213 CD2 LEU A 12 7.012 1.734 5.394 1.00 0.00 C ATOM 0 H LEU A 12 5.546 0.588 0.987 1.00 0.00 H new ATOM 0 HA LEU A 12 7.826 2.143 1.248 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.906 1.887 2.840 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.488 0.287 3.254 1.00 0.00 H new ATOM 0 HG LEU A 12 8.629 1.342 4.058 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.601 3.758 4.534 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.497 3.428 2.788 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.040 3.902 3.693 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.649 2.168 6.164 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.052 2.250 5.384 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.854 0.677 5.608 1.00 0.00 H new ATOM 225 N LYS A 13 8.243 -1.088 1.543 1.00 0.00 N ATOM 226 CA LYS A 13 9.186 -2.188 1.594 1.00 0.00 C ATOM 227 C LYS A 13 9.926 -2.302 0.274 1.00 0.00 C ATOM 228 O LYS A 13 11.128 -2.563 0.231 1.00 0.00 O ATOM 229 CB LYS A 13 8.438 -3.489 1.871 1.00 0.00 C ATOM 230 CG LYS A 13 7.798 -3.544 3.249 1.00 0.00 C ATOM 231 CD LYS A 13 8.808 -3.919 4.322 1.00 0.00 C ATOM 232 CE LYS A 13 8.659 -3.048 5.559 1.00 0.00 C ATOM 233 NZ LYS A 13 8.772 -3.842 6.814 1.00 0.00 N ATOM 0 H LYS A 13 7.275 -1.380 1.411 1.00 0.00 H new ATOM 0 HA LYS A 13 9.906 -2.002 2.391 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.664 -3.621 1.115 1.00 0.00 H new ATOM 0 HB3 LYS A 13 9.130 -4.325 1.768 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.358 -2.575 3.485 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.985 -4.270 3.244 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.677 -4.966 4.596 1.00 0.00 H new ATOM 0 HD3 LYS A 13 9.818 -3.817 3.924 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.424 -2.271 5.551 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.693 -2.544 5.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.665 -3.212 7.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 8.026 -4.567 6.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.704 -4.303 6.851 1.00 0.00 H new ATOM 247 N VAL A 14 9.179 -2.101 -0.800 1.00 0.00 N ATOM 248 CA VAL A 14 9.711 -2.170 -2.141 1.00 0.00 C ATOM 249 C VAL A 14 10.522 -0.917 -2.468 1.00 0.00 C ATOM 250 O VAL A 14 11.200 -0.842 -3.493 1.00 0.00 O ATOM 251 CB VAL A 14 8.553 -2.351 -3.149 1.00 0.00 C ATOM 252 CG1 VAL A 14 8.782 -1.563 -4.434 1.00 0.00 C ATOM 253 CG2 VAL A 14 8.346 -3.827 -3.455 1.00 0.00 C ATOM 0 H VAL A 14 8.183 -1.885 -0.760 1.00 0.00 H new ATOM 0 HA VAL A 14 10.381 -3.027 -2.212 1.00 0.00 H new ATOM 0 HB VAL A 14 7.650 -1.953 -2.685 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.943 -1.721 -5.112 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.865 -0.502 -4.200 1.00 0.00 H new ATOM 0 HG13 VAL A 14 9.702 -1.903 -4.910 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.528 -3.940 -4.166 1.00 0.00 H new ATOM 0 HG22 VAL A 14 9.259 -4.241 -3.883 1.00 0.00 H new ATOM 0 HG23 VAL A 14 8.103 -4.359 -2.535 1.00 0.00 H new ATOM 263 N LEU A 15 10.435 0.060 -1.580 1.00 0.00 N ATOM 264 CA LEU A 15 11.136 1.322 -1.737 1.00 0.00 C ATOM 265 C LEU A 15 12.611 1.182 -1.368 1.00 0.00 C ATOM 266 O LEU A 15 12.948 0.232 -0.631 1.00 0.00 O ATOM 267 CB LEU A 15 10.465 2.375 -0.859 1.00 0.00 C ATOM 268 CG LEU A 15 10.162 3.704 -1.553 1.00 0.00 C ATOM 269 CD1 LEU A 15 9.163 3.501 -2.681 1.00 0.00 C ATOM 270 CD2 LEU A 15 9.637 4.720 -0.549 1.00 0.00 C ATOM 271 OXT LEU A 15 13.415 2.024 -1.820 1.00 0.00 O ATOM 0 H LEU A 15 9.875 -0.001 -0.729 1.00 0.00 H new ATOM 0 HA LEU A 15 11.087 1.628 -2.782 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.532 1.963 -0.474 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.106 2.570 0.001 1.00 0.00 H new ATOM 0 HG LEU A 15 11.088 4.089 -1.981 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.959 4.457 -3.163 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.576 2.806 -3.412 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.236 3.094 -2.277 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.426 5.660 -1.059 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.722 4.342 -0.093 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.386 4.887 0.225 1.00 0.00 H new