USER MOD reduce.3.24.130724 H: found=0, std=0, add=124, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 123 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 11 HIS : no HD1:sc= 0 X(o=0,f=-0.0024) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0304 USER MOD Single : A 17 HIS : no HD1:sc= -0.176 K(o=-0.18,f=-0.87) USER MOD Single : A 21 THR OG1 : rot 92:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 140 N GLY A 8 0.970 5.544 3.474 1.00 0.00 N ATOM 141 CA GLY A 8 1.006 4.928 4.828 1.00 0.00 C ATOM 142 C GLY A 8 0.061 3.722 4.851 1.00 0.00 C ATOM 143 O GLY A 8 0.330 2.724 5.489 1.00 0.00 O ATOM 0 HA2 GLY A 8 2.021 4.616 5.073 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.706 5.656 5.581 1.00 0.00 H new ATOM 147 N ILE A 9 -1.043 3.809 4.156 1.00 0.00 N ATOM 148 CA ILE A 9 -2.008 2.673 4.128 1.00 0.00 C ATOM 149 C ILE A 9 -1.612 1.672 3.041 1.00 0.00 C ATOM 150 O ILE A 9 -1.679 0.474 3.229 1.00 0.00 O ATOM 151 CB ILE A 9 -3.360 3.308 3.804 1.00 0.00 C ATOM 152 CG1 ILE A 9 -3.785 4.217 4.959 1.00 0.00 C ATOM 153 CG2 ILE A 9 -4.408 2.211 3.608 1.00 0.00 C ATOM 154 CD1 ILE A 9 -4.678 5.339 4.424 1.00 0.00 C ATOM 0 H ILE A 9 -1.318 4.622 3.605 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.031 2.127 5.071 1.00 0.00 H new ATOM 0 HB ILE A 9 -3.275 3.895 2.890 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.321 3.639 5.712 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.906 4.639 5.446 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -5.372 2.665 3.377 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.106 1.562 2.786 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.494 1.623 4.521 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.981 5.987 5.247 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.127 5.923 3.687 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -5.563 4.908 3.957 1.00 0.00 H new ATOM 166 N VAL A 10 -1.197 2.151 1.903 1.00 0.00 N ATOM 167 CA VAL A 10 -0.795 1.216 0.813 1.00 0.00 C ATOM 168 C VAL A 10 0.349 0.320 1.294 1.00 0.00 C ATOM 169 O VAL A 10 0.317 -0.884 1.133 1.00 0.00 O ATOM 170 CB VAL A 10 -0.337 2.113 -0.341 1.00 0.00 C ATOM 171 CG1 VAL A 10 0.510 1.298 -1.322 1.00 0.00 C ATOM 172 CG2 VAL A 10 -1.563 2.667 -1.071 1.00 0.00 C ATOM 0 H VAL A 10 -1.118 3.143 1.679 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.609 0.559 0.507 1.00 0.00 H new ATOM 0 HB VAL A 10 0.258 2.936 0.055 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.834 1.939 -2.142 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.383 0.900 -0.805 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.084 0.474 -1.718 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.239 3.306 -1.893 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.156 1.841 -1.465 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.168 3.249 -0.376 1.00 0.00 H new ATOM 182 N HIS A 11 1.358 0.896 1.889 1.00 0.00 N ATOM 183 CA HIS A 11 2.498 0.074 2.384 1.00 0.00 C ATOM 184 C HIS A 11 2.011 -0.912 3.443 1.00 0.00 C ATOM 185 O HIS A 11 2.150 -2.110 3.307 1.00 0.00 O ATOM 186 CB HIS A 11 3.471 1.076 3.002 1.00 0.00 C ATOM 187 CG HIS A 11 4.345 1.658 1.928 1.00 0.00 C ATOM 188 ND1 HIS A 11 5.710 1.419 1.875 1.00 0.00 N ATOM 189 CD2 HIS A 11 4.066 2.472 0.857 1.00 0.00 C ATOM 190 CE1 HIS A 11 6.196 2.078 0.808 1.00 0.00 C ATOM 191 NE2 HIS A 11 5.236 2.736 0.152 1.00 0.00 N ATOM 0 H HIS A 11 1.442 1.899 2.053 1.00 0.00 H new ATOM 0 HA HIS A 11 2.962 -0.509 1.589 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.920 1.870 3.506 1.00 0.00 H new ATOM 0 HB3 HIS A 11 4.084 0.584 3.757 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.087 2.850 0.601 1.00 0.00 H new ATOM 0 HE1 HIS A 11 7.236 2.076 0.517 1.00 0.00 H new ATOM 0 HE2 HIS A 11 5.339 3.309 -0.686 1.00 0.00 H new ATOM 199 N VAL A 12 1.431 -0.415 4.496 1.00 0.00 N ATOM 200 CA VAL A 12 0.925 -1.324 5.560 1.00 0.00 C ATOM 201 C VAL A 12 0.043 -2.400 4.924 1.00 0.00 C ATOM 202 O VAL A 12 0.071 -3.553 5.307 1.00 0.00 O ATOM 203 CB VAL A 12 0.105 -0.426 6.484 1.00 0.00 C ATOM 204 CG1 VAL A 12 1.020 0.612 7.136 1.00 0.00 C ATOM 205 CG2 VAL A 12 -0.965 0.284 5.671 1.00 0.00 C ATOM 0 H VAL A 12 1.285 0.580 4.667 1.00 0.00 H new ATOM 0 HA VAL A 12 1.722 -1.834 6.101 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.363 -1.032 7.259 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.433 1.252 7.795 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.791 0.104 7.716 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.489 1.221 6.363 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.553 0.926 6.326 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.492 0.890 4.898 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -1.618 -0.454 5.205 1.00 0.00 H new ATOM 215 N GLY A 13 -0.734 -2.025 3.944 1.00 0.00 N ATOM 216 CA GLY A 13 -1.614 -3.015 3.269 1.00 0.00 C ATOM 217 C GLY A 13 -0.752 -4.054 2.555 1.00 0.00 C ATOM 218 O GLY A 13 -1.169 -5.176 2.341 1.00 0.00 O ATOM 0 H GLY A 13 -0.796 -1.073 3.583 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.260 -3.502 4.000 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.265 -2.512 2.554 1.00 0.00 H new ATOM 222 N LYS A 14 0.451 -3.700 2.186 1.00 0.00 N ATOM 223 CA LYS A 14 1.326 -4.687 1.491 1.00 0.00 C ATOM 224 C LYS A 14 1.826 -5.724 2.491 1.00 0.00 C ATOM 225 O LYS A 14 1.852 -6.908 2.214 1.00 0.00 O ATOM 226 CB LYS A 14 2.489 -3.873 0.918 1.00 0.00 C ATOM 227 CG LYS A 14 3.641 -4.814 0.553 1.00 0.00 C ATOM 228 CD LYS A 14 3.223 -5.702 -0.621 1.00 0.00 C ATOM 229 CE LYS A 14 4.048 -5.335 -1.856 1.00 0.00 C ATOM 230 NZ LYS A 14 3.435 -6.110 -2.971 1.00 0.00 N ATOM 0 H LYS A 14 0.862 -2.778 2.334 1.00 0.00 H new ATOM 0 HA LYS A 14 0.799 -5.227 0.704 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.162 -3.323 0.036 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.825 -3.136 1.647 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.527 -4.236 0.288 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.907 -5.430 1.412 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.373 -6.752 -0.369 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.161 -5.573 -0.828 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.010 -4.263 -2.052 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.097 -5.598 -1.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.947 -5.911 -3.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.492 -7.127 -2.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.438 -5.834 -3.079 1.00 0.00 H new ATOM 244 N THR A 15 2.207 -5.295 3.657 1.00 0.00 N ATOM 245 CA THR A 15 2.683 -6.265 4.677 1.00 0.00 C ATOM 246 C THR A 15 1.588 -7.299 4.933 1.00 0.00 C ATOM 247 O THR A 15 1.835 -8.365 5.461 1.00 0.00 O ATOM 248 CB THR A 15 2.948 -5.431 5.932 1.00 0.00 C ATOM 249 OG1 THR A 15 3.715 -4.287 5.586 1.00 0.00 O ATOM 250 CG2 THR A 15 3.712 -6.272 6.955 1.00 0.00 C ATOM 0 H THR A 15 2.210 -4.318 3.948 1.00 0.00 H new ATOM 0 HA THR A 15 3.577 -6.804 4.365 1.00 0.00 H new ATOM 0 HB THR A 15 1.999 -5.114 6.364 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.884 -3.751 6.389 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.900 -5.676 7.848 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.120 -7.148 7.221 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.662 -6.592 6.526 1.00 0.00 H new ATOM 258 N ILE A 16 0.376 -6.992 4.552 1.00 0.00 N ATOM 259 CA ILE A 16 -0.741 -7.959 4.760 1.00 0.00 C ATOM 260 C ILE A 16 -0.815 -8.931 3.592 1.00 0.00 C ATOM 261 O ILE A 16 -0.889 -10.114 3.787 1.00 0.00 O ATOM 262 CB ILE A 16 -2.007 -7.101 4.857 1.00 0.00 C ATOM 263 CG1 ILE A 16 -2.157 -6.581 6.290 1.00 0.00 C ATOM 264 CG2 ILE A 16 -3.239 -7.936 4.496 1.00 0.00 C ATOM 265 CD1 ILE A 16 -1.637 -5.146 6.371 1.00 0.00 C ATOM 0 H ILE A 16 0.112 -6.114 4.106 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.607 -8.564 5.657 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.924 -6.265 4.162 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.203 -6.617 6.593 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.603 -7.219 6.979 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.133 -7.316 4.568 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -3.139 -8.311 3.477 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.324 -8.776 5.185 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.744 -4.777 7.391 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.585 -5.123 6.086 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -2.210 -4.513 5.694 1.00 0.00 H new ATOM 277 N HIS A 17 -0.790 -8.454 2.384 1.00 0.00 N ATOM 278 CA HIS A 17 -0.855 -9.393 1.232 1.00 0.00 C ATOM 279 C HIS A 17 0.056 -10.589 1.484 1.00 0.00 C ATOM 280 O HIS A 17 -0.293 -11.717 1.207 1.00 0.00 O ATOM 281 CB HIS A 17 -0.344 -8.599 0.048 1.00 0.00 C ATOM 282 CG HIS A 17 -1.418 -7.665 -0.441 1.00 0.00 C ATOM 283 ND1 HIS A 17 -2.516 -7.331 0.336 1.00 0.00 N ATOM 284 CD2 HIS A 17 -1.576 -6.987 -1.625 1.00 0.00 C ATOM 285 CE1 HIS A 17 -3.279 -6.486 -0.382 1.00 0.00 C ATOM 286 NE2 HIS A 17 -2.751 -6.243 -1.585 1.00 0.00 N ATOM 0 H HIS A 17 -0.728 -7.465 2.143 1.00 0.00 H new ATOM 0 HA HIS A 17 -1.863 -9.775 1.069 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.542 -8.032 0.334 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.045 -9.275 -0.753 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -0.892 -7.026 -2.460 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.205 -6.057 -0.029 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -3.128 -5.641 -2.317 1.00 0.00 H new ATOM 294 N ARG A 18 1.221 -10.355 2.017 1.00 0.00 N ATOM 295 CA ARG A 18 2.136 -11.490 2.295 1.00 0.00 C ATOM 296 C ARG A 18 1.625 -12.243 3.512 1.00 0.00 C ATOM 297 O ARG A 18 1.452 -13.445 3.488 1.00 0.00 O ATOM 298 CB ARG A 18 3.500 -10.860 2.573 1.00 0.00 C ATOM 299 CG ARG A 18 4.593 -11.918 2.423 1.00 0.00 C ATOM 300 CD ARG A 18 5.174 -12.245 3.799 1.00 0.00 C ATOM 301 NE ARG A 18 6.641 -12.035 3.659 1.00 0.00 N ATOM 302 CZ ARG A 18 7.343 -11.628 4.681 1.00 0.00 C ATOM 303 NH1 ARG A 18 7.852 -12.497 5.511 1.00 0.00 N ATOM 304 NH2 ARG A 18 7.534 -10.351 4.874 1.00 0.00 N ATOM 0 H ARG A 18 1.576 -9.433 2.270 1.00 0.00 H new ATOM 0 HA ARG A 18 2.198 -12.198 1.469 1.00 0.00 H new ATOM 0 HB2 ARG A 18 3.679 -10.037 1.882 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.520 -10.441 3.579 1.00 0.00 H new ATOM 0 HG2 ARG A 18 4.183 -12.818 1.966 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.379 -11.554 1.761 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.754 -11.597 4.568 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.948 -13.271 4.089 1.00 0.00 H new ATOM 0 HE ARG A 18 7.098 -12.209 2.764 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.701 -13.495 5.361 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.401 -12.179 6.310 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.135 -9.672 4.226 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.083 -10.032 5.673 1.00 0.00 H new ATOM 318 N LEU A 19 1.351 -11.541 4.570 1.00 0.00 N ATOM 319 CA LEU A 19 0.816 -12.216 5.773 1.00 0.00 C ATOM 320 C LEU A 19 -0.544 -12.816 5.428 1.00 0.00 C ATOM 321 O LEU A 19 -1.074 -13.638 6.149 1.00 0.00 O ATOM 322 CB LEU A 19 0.676 -11.113 6.824 1.00 0.00 C ATOM 323 CG LEU A 19 2.010 -10.927 7.548 1.00 0.00 C ATOM 324 CD1 LEU A 19 2.250 -12.111 8.486 1.00 0.00 C ATOM 325 CD2 LEU A 19 3.142 -10.854 6.521 1.00 0.00 C ATOM 0 H LEU A 19 1.475 -10.532 4.652 1.00 0.00 H new ATOM 0 HA LEU A 19 1.454 -13.022 6.135 1.00 0.00 H new ATOM 0 HB2 LEU A 19 0.374 -10.179 6.349 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.105 -11.374 7.539 1.00 0.00 H new ATOM 0 HG LEU A 19 1.984 -10.004 8.127 1.00 0.00 H new ATOM 0 HD11 LEU A 19 3.201 -11.979 9.002 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.444 -12.165 9.218 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.277 -13.034 7.907 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.093 -10.721 7.037 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.169 -11.777 5.942 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.972 -10.011 5.851 1.00 0.00 H new ATOM 337 N VAL A 20 -1.120 -12.404 4.325 1.00 0.00 N ATOM 338 CA VAL A 20 -2.455 -12.954 3.944 1.00 0.00 C ATOM 339 C VAL A 20 -2.311 -13.995 2.828 1.00 0.00 C ATOM 340 O VAL A 20 -3.010 -14.988 2.797 1.00 0.00 O ATOM 341 CB VAL A 20 -3.284 -11.738 3.503 1.00 0.00 C ATOM 342 CG1 VAL A 20 -3.319 -11.637 1.980 1.00 0.00 C ATOM 343 CG2 VAL A 20 -4.713 -11.890 4.026 1.00 0.00 C ATOM 0 H VAL A 20 -0.728 -11.718 3.680 1.00 0.00 H new ATOM 0 HA VAL A 20 -2.941 -13.475 4.768 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.826 -10.835 3.907 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.911 -10.770 1.686 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.303 -11.529 1.599 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.768 -12.540 1.566 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.307 -11.030 3.717 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.154 -12.801 3.620 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.698 -11.948 5.114 1.00 0.00 H new ATOM 353 N THR A 21 -1.410 -13.775 1.915 1.00 0.00 N ATOM 354 CA THR A 21 -1.222 -14.750 0.806 1.00 0.00 C ATOM 355 C THR A 21 -0.670 -16.071 1.351 1.00 0.00 C ATOM 356 O THR A 21 -0.556 -17.048 0.638 1.00 0.00 O ATOM 357 CB THR A 21 -0.211 -14.092 -0.134 1.00 0.00 C ATOM 358 OG1 THR A 21 -0.835 -13.015 -0.819 1.00 0.00 O ATOM 359 CG2 THR A 21 0.291 -15.121 -1.148 1.00 0.00 C ATOM 0 H THR A 21 -0.795 -12.962 1.888 1.00 0.00 H new ATOM 0 HA THR A 21 -2.158 -14.983 0.298 1.00 0.00 H new ATOM 0 HB THR A 21 0.632 -13.715 0.445 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.703 -12.186 -0.314 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.011 -14.651 -1.817 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.770 -15.947 -0.622 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.550 -15.500 -1.729 1.00 0.00 H new ATOM 367 N GLY A 22 -0.327 -16.108 2.611 1.00 0.00 N ATOM 368 CA GLY A 22 0.216 -17.365 3.198 1.00 0.00 C ATOM 369 C GLY A 22 1.230 -17.024 4.291 1.00 0.00 C ATOM 370 O GLY A 22 1.704 -17.943 4.940 1.00 0.00 O ATOM 371 OXT GLY A 22 1.515 -15.850 4.461 1.00 0.00 O ATOM 0 H GLY A 22 -0.400 -15.323 3.258 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.594 -17.964 3.614 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.691 -17.965 2.422 1.00 0.00 H new