USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 138 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.617 F(o=-2.4,f=-0.62) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 104 N ILE A 6 9.624 1.677 3.605 1.00 0.00 N ATOM 105 CA ILE A 6 9.336 2.962 4.219 1.00 0.00 C ATOM 106 C ILE A 6 9.643 2.887 5.716 1.00 0.00 C ATOM 107 O ILE A 6 10.354 3.737 6.251 1.00 0.00 O ATOM 108 CB ILE A 6 7.904 3.397 3.905 1.00 0.00 C ATOM 109 CG1 ILE A 6 7.659 3.432 2.396 1.00 0.00 C ATOM 110 CG2 ILE A 6 7.580 4.737 4.569 1.00 0.00 C ATOM 111 CD1 ILE A 6 6.448 4.304 2.056 1.00 0.00 C ATOM 0 HA ILE A 6 9.978 3.737 3.800 1.00 0.00 H new ATOM 0 HB ILE A 6 7.223 2.656 4.324 1.00 0.00 H new ATOM 0 HG12 ILE A 6 8.543 3.819 1.889 1.00 0.00 H new ATOM 0 HG13 ILE A 6 7.497 2.419 2.027 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.556 5.023 4.330 1.00 0.00 H new ATOM 0 HG22 ILE A 6 7.688 4.643 5.650 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.266 5.500 4.201 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.296 4.311 0.977 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.561 3.901 2.544 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.623 5.322 2.405 1.00 0.00 H new ATOM 123 N ILE A 7 9.091 1.863 6.350 1.00 0.00 N ATOM 124 CA ILE A 7 9.297 1.667 7.775 1.00 0.00 C ATOM 125 C ILE A 7 10.776 1.875 8.106 1.00 0.00 C ATOM 126 O ILE A 7 11.116 2.286 9.214 1.00 0.00 O ATOM 127 CB ILE A 7 8.755 0.304 8.211 1.00 0.00 C ATOM 128 CG1 ILE A 7 8.015 0.410 9.546 1.00 0.00 C ATOM 129 CG2 ILE A 7 9.872 -0.741 8.257 1.00 0.00 C ATOM 130 CD1 ILE A 7 8.800 1.265 10.543 1.00 0.00 C ATOM 0 H ILE A 7 8.502 1.161 5.903 1.00 0.00 H new ATOM 0 HA ILE A 7 8.736 2.406 8.347 1.00 0.00 H new ATOM 0 HB ILE A 7 8.032 -0.030 7.467 1.00 0.00 H new ATOM 0 HG12 ILE A 7 7.029 0.846 9.385 1.00 0.00 H new ATOM 0 HG13 ILE A 7 7.860 -0.586 9.960 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.460 -1.700 8.570 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.316 -0.842 7.267 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.636 -0.426 8.967 1.00 0.00 H new ATOM 0 HD11 ILE A 7 8.251 1.324 11.483 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.776 0.813 10.720 1.00 0.00 H new ATOM 0 HD13 ILE A 7 8.932 2.268 10.137 1.00 0.00 H new ATOM 142 N ARG A 8 11.616 1.581 7.124 1.00 0.00 N ATOM 143 CA ARG A 8 13.051 1.731 7.297 1.00 0.00 C ATOM 144 C ARG A 8 13.507 3.100 6.787 1.00 0.00 C ATOM 145 O ARG A 8 14.617 3.539 7.084 1.00 0.00 O ATOM 146 CB ARG A 8 13.814 0.635 6.550 1.00 0.00 C ATOM 147 CG ARG A 8 12.865 -0.467 6.076 1.00 0.00 C ATOM 148 CD ARG A 8 13.645 -1.688 5.584 1.00 0.00 C ATOM 149 NE ARG A 8 12.895 -2.926 5.893 1.00 0.00 N ATOM 150 CZ ARG A 8 13.080 -4.094 5.264 1.00 0.00 C ATOM 151 NH1 ARG A 8 13.993 -4.191 4.287 1.00 0.00 N ATOM 152 NH2 ARG A 8 12.354 -5.165 5.611 1.00 0.00 N ATOM 0 H ARG A 8 11.330 1.240 6.206 1.00 0.00 H new ATOM 0 HA ARG A 8 13.267 1.646 8.362 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.332 1.067 5.694 1.00 0.00 H new ATOM 0 HB3 ARG A 8 14.576 0.208 7.202 1.00 0.00 H new ATOM 0 HG2 ARG A 8 12.204 -0.758 6.892 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.233 -0.087 5.273 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.813 -1.614 4.510 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.626 -1.719 6.059 1.00 0.00 H new ATOM 0 HE ARG A 8 12.193 -2.887 6.632 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.546 -3.376 4.023 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.134 -5.080 3.808 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.660 -5.091 6.355 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.495 -6.054 5.132 1.00 0.00 H new ATOM 166 N LYS A 9 12.628 3.735 6.026 1.00 0.00 N ATOM 167 CA LYS A 9 12.926 5.044 5.471 1.00 0.00 C ATOM 168 C LYS A 9 12.994 6.070 6.604 1.00 0.00 C ATOM 169 O LYS A 9 13.700 7.072 6.497 1.00 0.00 O ATOM 170 CB LYS A 9 11.921 5.403 4.375 1.00 0.00 C ATOM 171 CG LYS A 9 12.282 4.720 3.054 1.00 0.00 C ATOM 172 CD LYS A 9 11.152 4.870 2.033 1.00 0.00 C ATOM 173 CE LYS A 9 11.596 5.729 0.848 1.00 0.00 C ATOM 174 NZ LYS A 9 10.420 6.221 0.095 1.00 0.00 N ATOM 0 H LYS A 9 11.709 3.367 5.781 1.00 0.00 H new ATOM 0 HA LYS A 9 13.902 5.039 4.986 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.920 5.102 4.682 1.00 0.00 H new ATOM 0 HB3 LYS A 9 11.900 6.484 4.236 1.00 0.00 H new ATOM 0 HG2 LYS A 9 13.198 5.154 2.654 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.481 3.663 3.229 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.844 3.886 1.679 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.283 5.323 2.510 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.186 6.573 1.204 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.239 5.146 0.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.739 6.802 -0.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.872 5.412 -0.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.821 6.795 0.722 1.00 0.00 H new ATOM 188 N ILE A 10 12.251 5.785 7.663 1.00 0.00 N ATOM 189 CA ILE A 10 12.217 6.671 8.814 1.00 0.00 C ATOM 190 C ILE A 10 13.625 6.791 9.401 1.00 0.00 C ATOM 191 O ILE A 10 14.181 7.886 9.472 1.00 0.00 O ATOM 192 CB ILE A 10 11.169 6.198 9.823 1.00 0.00 C ATOM 193 CG1 ILE A 10 11.242 4.683 10.021 1.00 0.00 C ATOM 194 CG2 ILE A 10 9.768 6.656 9.414 1.00 0.00 C ATOM 195 CD1 ILE A 10 11.613 4.335 11.464 1.00 0.00 C ATOM 0 H ILE A 10 11.668 4.953 7.748 1.00 0.00 H new ATOM 0 HA ILE A 10 11.909 7.673 8.515 1.00 0.00 H new ATOM 0 HB ILE A 10 11.390 6.659 10.786 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.281 4.233 9.770 1.00 0.00 H new ATOM 0 HG13 ILE A 10 11.980 4.259 9.340 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.042 6.306 10.148 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.741 7.745 9.366 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.522 6.244 8.436 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.658 3.252 11.577 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.585 4.765 11.704 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.860 4.739 12.141 1.00 0.00 H new ATOM 207 N ILE A 11 14.162 5.649 9.806 1.00 0.00 N ATOM 208 CA ILE A 11 15.495 5.612 10.384 1.00 0.00 C ATOM 209 C ILE A 11 16.506 6.123 9.356 1.00 0.00 C ATOM 210 O ILE A 11 17.660 6.384 9.692 1.00 0.00 O ATOM 211 CB ILE A 11 15.810 4.212 10.915 1.00 0.00 C ATOM 212 CG1 ILE A 11 17.084 4.222 11.763 1.00 0.00 C ATOM 213 CG2 ILE A 11 15.890 3.198 9.772 1.00 0.00 C ATOM 214 CD1 ILE A 11 17.065 3.090 12.793 1.00 0.00 C ATOM 0 H ILE A 11 13.698 4.743 9.745 1.00 0.00 H new ATOM 0 HA ILE A 11 15.555 6.275 11.247 1.00 0.00 H new ATOM 0 HB ILE A 11 14.993 3.900 11.565 1.00 0.00 H new ATOM 0 HG12 ILE A 11 17.956 4.117 11.117 1.00 0.00 H new ATOM 0 HG13 ILE A 11 17.179 5.181 12.273 1.00 0.00 H new ATOM 0 HG21 ILE A 11 16.115 2.211 10.176 1.00 0.00 H new ATOM 0 HG22 ILE A 11 14.936 3.166 9.247 1.00 0.00 H new ATOM 0 HG23 ILE A 11 16.677 3.494 9.078 1.00 0.00 H new ATOM 0 HD11 ILE A 11 17.981 3.119 13.383 1.00 0.00 H new ATOM 0 HD12 ILE A 11 16.205 3.212 13.452 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.995 2.131 12.279 1.00 0.00 H new ATOM 226 N HIS A 12 16.037 6.249 8.123 1.00 0.00 N ATOM 227 CA HIS A 12 16.886 6.724 7.044 1.00 0.00 C ATOM 228 C HIS A 12 16.717 8.236 6.885 1.00 0.00 C ATOM 229 O HIS A 12 17.679 8.990 7.023 1.00 0.00 O ATOM 230 CB HIS A 12 16.601 5.956 5.752 1.00 0.00 C ATOM 231 CG HIS A 12 17.482 6.357 4.592 1.00 0.00 C ATOM 232 ND1 HIS A 12 17.750 7.584 4.059 1.00 0.00 N flip ATOM 233 CD2 HIS A 12 18.203 5.441 3.847 1.00 0.00 C flip ATOM 234 CE1 HIS A 12 18.590 7.425 3.044 1.00 0.00 C flip ATOM 235 NE2 HIS A 12 18.871 6.097 2.910 1.00 0.00 N flip ATOM 0 H HIS A 12 15.080 6.030 7.847 1.00 0.00 H new ATOM 0 HA HIS A 12 17.931 6.535 7.288 1.00 0.00 H new ATOM 0 HB2 HIS A 12 16.728 4.890 5.940 1.00 0.00 H new ATOM 0 HB3 HIS A 12 15.558 6.109 5.473 1.00 0.00 H new ATOM 0 HD2 HIS A 12 18.219 4.372 4.003 1.00 0.00 H new ATOM 0 HE1 HIS A 12 18.986 8.217 2.426 1.00 0.00 H new ATOM 0 HE2 HIS A 12 19.487 5.682 2.211 1.00 0.00 H new ATOM 244 N ILE A 13 15.486 8.635 6.596 1.00 0.00 N ATOM 245 CA ILE A 13 15.179 10.043 6.417 1.00 0.00 C ATOM 246 C ILE A 13 15.627 10.821 7.656 1.00 0.00 C ATOM 247 O ILE A 13 16.221 11.891 7.540 1.00 0.00 O ATOM 248 CB ILE A 13 13.699 10.229 6.076 1.00 0.00 C ATOM 249 CG1 ILE A 13 13.363 9.593 4.725 1.00 0.00 C ATOM 250 CG2 ILE A 13 13.306 11.707 6.127 1.00 0.00 C ATOM 251 CD1 ILE A 13 14.611 9.480 3.847 1.00 0.00 C ATOM 0 H ILE A 13 14.690 8.007 6.482 1.00 0.00 H new ATOM 0 HA ILE A 13 15.732 10.448 5.569 1.00 0.00 H new ATOM 0 HB ILE A 13 13.107 9.712 6.831 1.00 0.00 H new ATOM 0 HG12 ILE A 13 12.933 8.604 4.882 1.00 0.00 H new ATOM 0 HG13 ILE A 13 12.608 10.191 4.215 1.00 0.00 H new ATOM 0 HG21 ILE A 13 12.249 11.811 5.881 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.485 12.097 7.129 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.903 12.267 5.408 1.00 0.00 H new ATOM 0 HD11 ILE A 13 14.345 9.025 2.893 1.00 0.00 H new ATOM 0 HD12 ILE A 13 15.024 10.473 3.672 1.00 0.00 H new ATOM 0 HD13 ILE A 13 15.354 8.861 4.349 1.00 0.00 H new ATOM 263 N ILE A 14 15.324 10.251 8.814 1.00 0.00 N ATOM 264 CA ILE A 14 15.688 10.878 10.073 1.00 0.00 C ATOM 265 C ILE A 14 17.211 11.000 10.155 1.00 0.00 C ATOM 266 O ILE A 14 17.733 12.034 10.571 1.00 0.00 O ATOM 267 CB ILE A 14 15.068 10.119 11.248 1.00 0.00 C ATOM 268 CG1 ILE A 14 13.541 10.107 11.148 1.00 0.00 C ATOM 269 CG2 ILE A 14 15.551 10.687 12.584 1.00 0.00 C ATOM 270 CD1 ILE A 14 12.960 11.485 11.469 1.00 0.00 C ATOM 0 H ILE A 14 14.831 9.363 8.906 1.00 0.00 H new ATOM 0 HA ILE A 14 15.283 11.889 10.127 1.00 0.00 H new ATOM 0 HB ILE A 14 15.402 9.083 11.200 1.00 0.00 H new ATOM 0 HG12 ILE A 14 13.241 9.807 10.144 1.00 0.00 H new ATOM 0 HG13 ILE A 14 13.134 9.367 11.837 1.00 0.00 H new ATOM 0 HG21 ILE A 14 15.095 10.130 13.402 1.00 0.00 H new ATOM 0 HG22 ILE A 14 16.636 10.600 12.645 1.00 0.00 H new ATOM 0 HG23 ILE A 14 15.266 11.737 12.657 1.00 0.00 H new ATOM 0 HD11 ILE A 14 11.873 11.449 11.391 1.00 0.00 H new ATOM 0 HD12 ILE A 14 13.241 11.771 12.482 1.00 0.00 H new ATOM 0 HD13 ILE A 14 13.351 12.218 10.763 1.00 0.00 H new ATOM 282 N LYS A 15 17.882 9.931 9.753 1.00 0.00 N ATOM 283 CA LYS A 15 19.334 9.906 9.776 1.00 0.00 C ATOM 284 C LYS A 15 19.873 10.739 8.611 1.00 0.00 C ATOM 285 O LYS A 15 20.712 11.617 8.808 1.00 0.00 O ATOM 286 CB LYS A 15 19.845 8.463 9.787 1.00 0.00 C ATOM 287 CG LYS A 15 20.447 8.106 11.148 1.00 0.00 C ATOM 288 CD LYS A 15 21.895 7.634 11.000 1.00 0.00 C ATOM 289 CE LYS A 15 22.241 6.585 12.058 1.00 0.00 C ATOM 290 NZ LYS A 15 22.812 5.376 11.422 1.00 0.00 N ATOM 0 H LYS A 15 17.446 9.075 9.409 1.00 0.00 H new ATOM 0 HA LYS A 15 19.708 10.360 10.694 1.00 0.00 H new ATOM 0 HB2 LYS A 15 19.026 7.781 9.557 1.00 0.00 H new ATOM 0 HB3 LYS A 15 20.596 8.333 9.008 1.00 0.00 H new ATOM 0 HG2 LYS A 15 20.409 8.975 11.806 1.00 0.00 H new ATOM 0 HG3 LYS A 15 19.852 7.324 11.619 1.00 0.00 H new ATOM 0 HD2 LYS A 15 22.045 7.215 10.005 1.00 0.00 H new ATOM 0 HD3 LYS A 15 22.570 8.485 11.092 1.00 0.00 H new ATOM 0 HE2 LYS A 15 22.954 7.000 12.770 1.00 0.00 H new ATOM 0 HE3 LYS A 15 21.346 6.319 12.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 23.041 4.674 12.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 22.119 4.972 10.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 23.677 5.632 10.905 1.00 0.00 H new ATOM 304 N LYS A 16 19.368 10.435 7.425 1.00 0.00 N ATOM 305 CA LYS A 16 19.789 11.146 6.229 1.00 0.00 C ATOM 306 C LYS A 16 19.335 12.604 6.321 1.00 0.00 C ATOM 307 O LYS A 16 20.120 13.519 6.077 1.00 0.00 O ATOM 308 CB LYS A 16 19.290 10.425 4.974 1.00 0.00 C ATOM 309 CG LYS A 16 20.277 10.593 3.817 1.00 0.00 C ATOM 310 CD LYS A 16 20.889 11.995 3.817 1.00 0.00 C ATOM 311 CE LYS A 16 21.548 12.306 2.472 1.00 0.00 C ATOM 312 NZ LYS A 16 22.918 12.829 2.675 1.00 0.00 N ATOM 0 H LYS A 16 18.672 9.707 7.266 1.00 0.00 H new ATOM 0 HA LYS A 16 20.876 11.154 6.154 1.00 0.00 H new ATOM 0 HB2 LYS A 16 19.153 9.365 5.189 1.00 0.00 H new ATOM 0 HB3 LYS A 16 18.316 10.820 4.686 1.00 0.00 H new ATOM 0 HG2 LYS A 16 21.068 9.847 3.898 1.00 0.00 H new ATOM 0 HG3 LYS A 16 19.767 10.415 2.870 1.00 0.00 H new ATOM 0 HD2 LYS A 16 20.115 12.733 4.026 1.00 0.00 H new ATOM 0 HD3 LYS A 16 21.628 12.073 4.615 1.00 0.00 H new ATOM 0 HE2 LYS A 16 21.583 11.404 1.860 1.00 0.00 H new ATOM 0 HE3 LYS A 16 20.950 13.037 1.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 23.351 13.035 1.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 22.877 13.701 3.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 23.490 12.119 3.175 1.00 0.00 H new ATOM 326 N TYR A 17 18.070 12.775 6.675 1.00 0.00 N ATOM 327 CA TYR A 17 17.502 14.107 6.803 1.00 0.00 C ATOM 328 C TYR A 17 17.466 14.549 8.267 1.00 0.00 C ATOM 329 O TYR A 17 18.228 15.425 8.674 1.00 0.00 O ATOM 330 CB TYR A 17 16.069 14.006 6.278 1.00 0.00 C ATOM 331 CG TYR A 17 15.767 14.947 5.109 1.00 0.00 C ATOM 332 CD1 TYR A 17 15.446 16.267 5.352 1.00 0.00 C ATOM 333 CD2 TYR A 17 15.815 14.475 3.813 1.00 0.00 C ATOM 334 CE1 TYR A 17 15.162 17.153 4.252 1.00 0.00 C ATOM 335 CE2 TYR A 17 15.531 15.361 2.714 1.00 0.00 C ATOM 336 CZ TYR A 17 15.218 16.656 2.987 1.00 0.00 C ATOM 337 OH TYR A 17 14.950 17.492 1.949 1.00 0.00 O ATOM 0 H TYR A 17 17.422 12.014 6.877 1.00 0.00 H new ATOM 0 HA TYR A 17 18.099 14.834 6.252 1.00 0.00 H new ATOM 0 HB2 TYR A 17 15.880 12.980 5.963 1.00 0.00 H new ATOM 0 HB3 TYR A 17 15.378 14.222 7.093 1.00 0.00 H new ATOM 0 HD1 TYR A 17 15.408 16.636 6.366 1.00 0.00 H new ATOM 0 HD2 TYR A 17 16.065 13.442 3.623 1.00 0.00 H new ATOM 0 HE1 TYR A 17 14.910 18.188 4.428 1.00 0.00 H new ATOM 0 HE2 TYR A 17 15.566 15.005 1.695 1.00 0.00 H new ATOM 0 HH TYR A 17 15.029 17.001 1.105 1.00 0.00 H new ATOM 347 N GLY A 18 16.573 13.923 9.019 1.00 0.00 N ATOM 348 CA GLY A 18 16.428 14.241 10.430 1.00 0.00 C ATOM 349 C GLY A 18 17.764 14.675 11.034 1.00 0.00 C ATOM 350 O GLY A 18 17.904 15.809 11.490 1.00 0.00 O ATOM 0 H GLY A 18 15.942 13.197 8.678 1.00 0.00 H new ATOM 0 HA2 GLY A 18 15.693 15.037 10.553 1.00 0.00 H new ATOM 0 HA3 GLY A 18 16.048 13.371 10.965 1.00 0.00 H new