USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 133 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 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 153:sc= -0.573 (180deg=-1.18) USER MOD Single : A 17 HIS : no HD1:sc= -5.84! C(o=-5.8!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 149 N PHE A 10 37.362 2.447 11.992 1.00 0.00 N ATOM 150 CA PHE A 10 36.217 2.875 12.833 1.00 0.00 C ATOM 151 C PHE A 10 34.911 2.755 12.036 1.00 0.00 C ATOM 152 O PHE A 10 33.844 2.609 12.595 1.00 0.00 O ATOM 153 CB PHE A 10 36.454 4.334 13.240 1.00 0.00 C ATOM 154 CG PHE A 10 35.662 4.653 14.484 1.00 0.00 C ATOM 155 CD1 PHE A 10 34.483 5.401 14.396 1.00 0.00 C ATOM 156 CD2 PHE A 10 36.111 4.194 15.726 1.00 0.00 C ATOM 157 CE1 PHE A 10 33.752 5.689 15.556 1.00 0.00 C ATOM 158 CE2 PHE A 10 35.383 4.481 16.884 1.00 0.00 C ATOM 159 CZ PHE A 10 34.202 5.229 16.800 1.00 0.00 C ATOM 0 HA PHE A 10 36.136 2.244 13.718 1.00 0.00 H new ATOM 0 HB2 PHE A 10 37.516 4.503 13.421 1.00 0.00 H new ATOM 0 HB3 PHE A 10 36.159 5.000 12.429 1.00 0.00 H new ATOM 0 HD1 PHE A 10 34.137 5.756 13.436 1.00 0.00 H new ATOM 0 HD2 PHE A 10 37.022 3.617 15.791 1.00 0.00 H new ATOM 0 HE1 PHE A 10 32.841 6.266 15.491 1.00 0.00 H new ATOM 0 HE2 PHE A 10 35.731 4.126 17.843 1.00 0.00 H new ATOM 0 HZ PHE A 10 33.638 5.451 17.694 1.00 0.00 H new ATOM 169 N SER A 11 34.988 2.820 10.734 1.00 0.00 N ATOM 170 CA SER A 11 33.751 2.714 9.908 1.00 0.00 C ATOM 171 C SER A 11 33.108 1.343 10.121 1.00 0.00 C ATOM 172 O SER A 11 31.950 1.242 10.473 1.00 0.00 O ATOM 173 CB SER A 11 34.106 2.890 8.432 1.00 0.00 C ATOM 174 OG SER A 11 34.699 4.167 8.244 1.00 0.00 O ATOM 0 H SER A 11 35.853 2.942 10.207 1.00 0.00 H new ATOM 0 HA SER A 11 33.048 3.492 10.207 1.00 0.00 H new ATOM 0 HB2 SER A 11 34.794 2.106 8.115 1.00 0.00 H new ATOM 0 HB3 SER A 11 33.211 2.797 7.817 1.00 0.00 H new ATOM 0 HG SER A 11 34.930 4.284 7.299 1.00 0.00 H new ATOM 180 N ALA A 12 33.849 0.286 9.927 1.00 0.00 N ATOM 181 CA ALA A 12 33.268 -1.068 10.139 1.00 0.00 C ATOM 182 C ALA A 12 33.307 -1.371 11.624 1.00 0.00 C ATOM 183 O ALA A 12 32.439 -2.028 12.156 1.00 0.00 O ATOM 184 CB ALA A 12 34.080 -2.124 9.394 1.00 0.00 C ATOM 0 H ALA A 12 34.825 0.302 9.633 1.00 0.00 H new ATOM 0 HA ALA A 12 32.245 -1.087 9.763 1.00 0.00 H new ATOM 0 HB1 ALA A 12 33.639 -3.107 9.561 1.00 0.00 H new ATOM 0 HB2 ALA A 12 34.075 -1.901 8.327 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.106 -2.119 9.761 1.00 0.00 H new ATOM 190 N GLY A 13 34.304 -0.879 12.307 1.00 0.00 N ATOM 191 CA GLY A 13 34.383 -1.124 13.769 1.00 0.00 C ATOM 192 C GLY A 13 33.031 -0.780 14.380 1.00 0.00 C ATOM 193 O GLY A 13 32.503 -1.505 15.193 1.00 0.00 O ATOM 0 H GLY A 13 35.063 -0.321 11.915 1.00 0.00 H new ATOM 0 HA2 GLY A 13 34.636 -2.165 13.967 1.00 0.00 H new ATOM 0 HA3 GLY A 13 35.169 -0.514 14.215 1.00 0.00 H new ATOM 197 N LYS A 14 32.459 0.316 13.958 1.00 0.00 N ATOM 198 CA LYS A 14 31.122 0.718 14.485 1.00 0.00 C ATOM 199 C LYS A 14 30.138 -0.426 14.240 1.00 0.00 C ATOM 200 O LYS A 14 29.424 -0.853 15.126 1.00 0.00 O ATOM 201 CB LYS A 14 30.642 1.972 13.749 1.00 0.00 C ATOM 202 CG LYS A 14 31.388 3.200 14.288 1.00 0.00 C ATOM 203 CD LYS A 14 31.288 4.347 13.282 1.00 0.00 C ATOM 204 CE LYS A 14 29.819 4.628 12.968 1.00 0.00 C ATOM 205 NZ LYS A 14 29.043 4.681 14.239 1.00 0.00 N ATOM 0 H LYS A 14 32.861 0.952 13.269 1.00 0.00 H new ATOM 0 HA LYS A 14 31.188 0.931 15.552 1.00 0.00 H new ATOM 0 HB2 LYS A 14 30.818 1.868 12.678 1.00 0.00 H new ATOM 0 HB3 LYS A 14 29.568 2.097 13.885 1.00 0.00 H new ATOM 0 HG2 LYS A 14 30.963 3.505 15.245 1.00 0.00 H new ATOM 0 HG3 LYS A 14 32.434 2.952 14.468 1.00 0.00 H new ATOM 0 HD2 LYS A 14 31.761 5.242 13.687 1.00 0.00 H new ATOM 0 HD3 LYS A 14 31.823 4.090 12.368 1.00 0.00 H new ATOM 0 HE2 LYS A 14 29.724 5.572 12.432 1.00 0.00 H new ATOM 0 HE3 LYS A 14 29.419 3.850 12.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 28.210 5.290 14.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 28.735 3.722 14.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 29.642 5.068 14.996 1.00 0.00 H new ATOM 219 N ALA A 15 30.109 -0.929 13.038 1.00 0.00 N ATOM 220 CA ALA A 15 29.191 -2.053 12.709 1.00 0.00 C ATOM 221 C ALA A 15 29.504 -3.238 13.607 1.00 0.00 C ATOM 222 O ALA A 15 28.619 -3.936 14.064 1.00 0.00 O ATOM 223 CB ALA A 15 29.408 -2.483 11.267 1.00 0.00 C ATOM 0 H ALA A 15 30.688 -0.606 12.263 1.00 0.00 H new ATOM 0 HA ALA A 15 28.162 -1.725 12.854 1.00 0.00 H new ATOM 0 HB1 ALA A 15 28.735 -3.306 11.028 1.00 0.00 H new ATOM 0 HB2 ALA A 15 29.205 -1.643 10.602 1.00 0.00 H new ATOM 0 HB3 ALA A 15 30.440 -2.808 11.136 1.00 0.00 H new ATOM 229 N ILE A 16 30.755 -3.481 13.879 1.00 0.00 N ATOM 230 CA ILE A 16 31.078 -4.630 14.758 1.00 0.00 C ATOM 231 C ILE A 16 30.764 -4.197 16.184 1.00 0.00 C ATOM 232 O ILE A 16 30.409 -4.996 17.035 1.00 0.00 O ATOM 233 CB ILE A 16 32.569 -5.003 14.631 1.00 0.00 C ATOM 234 CG1 ILE A 16 32.817 -5.763 13.313 1.00 0.00 C ATOM 235 CG2 ILE A 16 32.983 -5.898 15.809 1.00 0.00 C ATOM 236 CD1 ILE A 16 32.916 -4.779 12.144 1.00 0.00 C ATOM 0 H ILE A 16 31.552 -2.944 13.537 1.00 0.00 H new ATOM 0 HA ILE A 16 30.495 -5.508 14.478 1.00 0.00 H new ATOM 0 HB ILE A 16 33.159 -4.086 14.637 1.00 0.00 H new ATOM 0 HG12 ILE A 16 33.736 -6.344 13.387 1.00 0.00 H new ATOM 0 HG13 ILE A 16 32.007 -6.470 13.135 1.00 0.00 H new ATOM 0 HG21 ILE A 16 34.037 -6.159 15.715 1.00 0.00 H new ATOM 0 HG22 ILE A 16 32.824 -5.364 16.746 1.00 0.00 H new ATOM 0 HG23 ILE A 16 32.382 -6.808 15.804 1.00 0.00 H new ATOM 0 HD11 ILE A 16 33.091 -5.329 11.219 1.00 0.00 H new ATOM 0 HD12 ILE A 16 31.986 -4.217 12.061 1.00 0.00 H new ATOM 0 HD13 ILE A 16 33.742 -4.089 12.318 1.00 0.00 H new ATOM 248 N HIS A 17 30.860 -2.924 16.441 1.00 0.00 N ATOM 249 CA HIS A 17 30.536 -2.431 17.802 1.00 0.00 C ATOM 250 C HIS A 17 29.020 -2.538 17.983 1.00 0.00 C ATOM 251 O HIS A 17 28.496 -2.359 19.062 1.00 0.00 O ATOM 252 CB HIS A 17 31.033 -0.973 17.977 1.00 0.00 C ATOM 253 CG HIS A 17 29.880 -0.016 18.131 1.00 0.00 C ATOM 254 ND1 HIS A 17 29.319 0.657 17.056 1.00 0.00 N ATOM 255 CD2 HIS A 17 29.164 0.366 19.232 1.00 0.00 C ATOM 256 CE1 HIS A 17 28.311 1.408 17.532 1.00 0.00 C ATOM 257 NE2 HIS A 17 28.176 1.268 18.852 1.00 0.00 N ATOM 0 H HIS A 17 31.147 -2.210 15.772 1.00 0.00 H new ATOM 0 HA HIS A 17 31.037 -3.028 18.564 1.00 0.00 H new ATOM 0 HB2 HIS A 17 31.680 -0.910 18.852 1.00 0.00 H new ATOM 0 HB3 HIS A 17 31.634 -0.686 17.114 1.00 0.00 H new ATOM 0 HD2 HIS A 17 29.339 0.021 20.240 1.00 0.00 H new ATOM 0 HE1 HIS A 17 27.688 2.045 16.922 1.00 0.00 H new ATOM 0 HE2 HIS A 17 27.493 1.726 19.455 1.00 0.00 H new ATOM 266 N ARG A 18 28.319 -2.850 16.931 1.00 0.00 N ATOM 267 CA ARG A 18 26.840 -3.005 17.036 1.00 0.00 C ATOM 268 C ARG A 18 26.542 -4.476 17.267 1.00 0.00 C ATOM 269 O ARG A 18 25.593 -4.836 17.932 1.00 0.00 O ATOM 270 CB ARG A 18 26.169 -2.528 15.755 1.00 0.00 C ATOM 271 CG ARG A 18 26.189 -0.999 15.730 1.00 0.00 C ATOM 272 CD ARG A 18 25.693 -0.485 14.368 1.00 0.00 C ATOM 273 NE ARG A 18 24.782 -1.494 13.756 1.00 0.00 N ATOM 274 CZ ARG A 18 24.406 -1.364 12.515 1.00 0.00 C ATOM 275 NH1 ARG A 18 23.620 -2.255 11.974 1.00 0.00 N ATOM 276 NH2 ARG A 18 24.817 -0.343 11.813 1.00 0.00 N ATOM 0 H ARG A 18 28.706 -3.005 16.000 1.00 0.00 H new ATOM 0 HA ARG A 18 26.454 -2.406 17.861 1.00 0.00 H new ATOM 0 HB2 ARG A 18 26.690 -2.927 14.885 1.00 0.00 H new ATOM 0 HB3 ARG A 18 25.143 -2.893 15.707 1.00 0.00 H new ATOM 0 HG2 ARG A 18 25.558 -0.606 16.527 1.00 0.00 H new ATOM 0 HG3 ARG A 18 27.200 -0.638 15.917 1.00 0.00 H new ATOM 0 HD2 ARG A 18 25.170 0.463 14.494 1.00 0.00 H new ATOM 0 HD3 ARG A 18 26.540 -0.297 13.708 1.00 0.00 H new ATOM 0 HE ARG A 18 24.453 -2.286 14.308 1.00 0.00 H new ATOM 0 HH11 ARG A 18 23.300 -3.053 12.523 1.00 0.00 H new ATOM 0 HH12 ARG A 18 23.326 -2.153 11.003 1.00 0.00 H new ATOM 0 HH21 ARG A 18 25.432 0.352 12.236 1.00 0.00 H new ATOM 0 HH22 ARG A 18 24.523 -0.241 10.842 1.00 0.00 H new ATOM 290 N LEU A 19 27.373 -5.329 16.745 1.00 0.00 N ATOM 291 CA LEU A 19 27.170 -6.783 16.960 1.00 0.00 C ATOM 292 C LEU A 19 27.212 -7.028 18.471 1.00 0.00 C ATOM 293 O LEU A 19 26.449 -7.803 19.014 1.00 0.00 O ATOM 294 CB LEU A 19 28.297 -7.545 16.221 1.00 0.00 C ATOM 295 CG LEU A 19 28.636 -8.889 16.890 1.00 0.00 C ATOM 296 CD1 LEU A 19 27.415 -9.817 16.864 1.00 0.00 C ATOM 297 CD2 LEU A 19 29.778 -9.550 16.114 1.00 0.00 C ATOM 0 H LEU A 19 28.184 -5.081 16.179 1.00 0.00 H new ATOM 0 HA LEU A 19 26.215 -7.134 16.570 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.995 -7.722 15.189 1.00 0.00 H new ATOM 0 HB3 LEU A 19 29.191 -6.923 16.189 1.00 0.00 H new ATOM 0 HG LEU A 19 28.928 -8.712 17.925 1.00 0.00 H new ATOM 0 HD11 LEU A 19 27.668 -10.764 17.340 1.00 0.00 H new ATOM 0 HD12 LEU A 19 26.591 -9.349 17.402 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.118 -9.998 15.831 1.00 0.00 H new ATOM 0 HD21 LEU A 19 30.029 -10.504 16.578 1.00 0.00 H new ATOM 0 HD22 LEU A 19 29.468 -9.718 15.083 1.00 0.00 H new ATOM 0 HD23 LEU A 19 30.652 -8.899 16.128 1.00 0.00 H new ATOM 309 N ILE A 20 28.097 -6.358 19.152 1.00 0.00 N ATOM 310 CA ILE A 20 28.190 -6.537 20.638 1.00 0.00 C ATOM 311 C ILE A 20 26.922 -5.953 21.267 1.00 0.00 C ATOM 312 O ILE A 20 26.271 -6.579 22.080 1.00 0.00 O ATOM 313 CB ILE A 20 29.482 -5.838 21.184 1.00 0.00 C ATOM 314 CG1 ILE A 20 29.165 -4.835 22.320 1.00 0.00 C ATOM 315 CG2 ILE A 20 30.154 -5.083 20.045 1.00 0.00 C ATOM 316 CD1 ILE A 20 30.458 -4.223 22.859 1.00 0.00 C ATOM 0 H ILE A 20 28.761 -5.695 18.752 1.00 0.00 H new ATOM 0 HA ILE A 20 28.263 -7.593 20.897 1.00 0.00 H new ATOM 0 HB ILE A 20 30.135 -6.613 21.587 1.00 0.00 H new ATOM 0 HG12 ILE A 20 28.509 -4.048 21.948 1.00 0.00 H new ATOM 0 HG13 ILE A 20 28.631 -5.342 23.124 1.00 0.00 H new ATOM 0 HG21 ILE A 20 31.055 -4.593 20.415 1.00 0.00 H new ATOM 0 HG22 ILE A 20 30.421 -5.782 19.253 1.00 0.00 H new ATOM 0 HG23 ILE A 20 29.468 -4.333 19.651 1.00 0.00 H new ATOM 0 HD11 ILE A 20 30.222 -3.519 23.657 1.00 0.00 H new ATOM 0 HD12 ILE A 20 31.099 -5.013 23.249 1.00 0.00 H new ATOM 0 HD13 ILE A 20 30.976 -3.700 22.055 1.00 0.00 H new ATOM 328 N ARG A 21 26.574 -4.754 20.897 1.00 0.00 N ATOM 329 CA ARG A 21 25.358 -4.129 21.473 1.00 0.00 C ATOM 330 C ARG A 21 24.186 -5.075 21.261 1.00 0.00 C ATOM 331 O ARG A 21 23.363 -5.275 22.131 1.00 0.00 O ATOM 332 CB ARG A 21 25.091 -2.791 20.787 1.00 0.00 C ATOM 333 CG ARG A 21 26.188 -1.806 21.184 1.00 0.00 C ATOM 334 CD ARG A 21 26.026 -0.510 20.400 1.00 0.00 C ATOM 335 NE ARG A 21 24.842 0.238 20.913 1.00 0.00 N ATOM 336 CZ ARG A 21 24.967 1.067 21.917 1.00 0.00 C ATOM 337 NH1 ARG A 21 23.925 1.725 22.348 1.00 0.00 N ATOM 338 NH2 ARG A 21 26.127 1.236 22.493 1.00 0.00 N ATOM 0 H ARG A 21 27.080 -4.182 20.221 1.00 0.00 H new ATOM 0 HA ARG A 21 25.495 -3.947 22.539 1.00 0.00 H new ATOM 0 HB2 ARG A 21 25.073 -2.919 19.705 1.00 0.00 H new ATOM 0 HB3 ARG A 21 24.114 -2.406 21.079 1.00 0.00 H new ATOM 0 HG2 ARG A 21 26.138 -1.603 22.254 1.00 0.00 H new ATOM 0 HG3 ARG A 21 27.168 -2.241 20.988 1.00 0.00 H new ATOM 0 HD2 ARG A 21 26.924 0.100 20.496 1.00 0.00 H new ATOM 0 HD3 ARG A 21 25.900 -0.728 19.339 1.00 0.00 H new ATOM 0 HE ARG A 21 23.929 0.102 20.478 1.00 0.00 H new ATOM 0 HH11 ARG A 21 23.017 1.592 21.902 1.00 0.00 H new ATOM 0 HH12 ARG A 21 24.019 2.372 23.131 1.00 0.00 H new ATOM 0 HH21 ARG A 21 26.942 0.720 22.160 1.00 0.00 H new ATOM 0 HH22 ARG A 21 26.218 1.884 23.276 1.00 0.00 H new ATOM 352 N ARG A 22 24.128 -5.684 20.114 1.00 0.00 N ATOM 353 CA ARG A 22 23.036 -6.653 19.848 1.00 0.00 C ATOM 354 C ARG A 22 23.273 -7.870 20.735 1.00 0.00 C ATOM 355 O ARG A 22 22.389 -8.665 20.982 1.00 0.00 O ATOM 356 CB ARG A 22 23.061 -7.067 18.376 1.00 0.00 C ATOM 357 CG ARG A 22 22.483 -5.934 17.521 1.00 0.00 C ATOM 358 CD ARG A 22 22.893 -6.130 16.062 1.00 0.00 C ATOM 359 NE ARG A 22 22.389 -7.442 15.570 1.00 0.00 N ATOM 360 CZ ARG A 22 22.439 -7.720 14.297 1.00 0.00 C ATOM 361 NH1 ARG A 22 22.006 -8.870 13.861 1.00 0.00 N ATOM 362 NH2 ARG A 22 22.921 -6.844 13.456 1.00 0.00 N ATOM 0 H ARG A 22 24.790 -5.552 19.349 1.00 0.00 H new ATOM 0 HA ARG A 22 22.065 -6.208 20.064 1.00 0.00 H new ATOM 0 HB2 ARG A 22 24.082 -7.287 18.066 1.00 0.00 H new ATOM 0 HB3 ARG A 22 22.481 -7.978 18.233 1.00 0.00 H new ATOM 0 HG2 ARG A 22 21.396 -5.920 17.605 1.00 0.00 H new ATOM 0 HG3 ARG A 22 22.843 -4.971 17.884 1.00 0.00 H new ATOM 0 HD2 ARG A 22 22.491 -5.323 15.450 1.00 0.00 H new ATOM 0 HD3 ARG A 22 23.978 -6.089 15.971 1.00 0.00 H new ATOM 0 HE ARG A 22 22.006 -8.121 16.227 1.00 0.00 H new ATOM 0 HH11 ARG A 22 21.627 -9.554 14.516 1.00 0.00 H new ATOM 0 HH12 ARG A 22 22.046 -9.086 12.865 1.00 0.00 H new ATOM 0 HH21 ARG A 22 23.258 -5.943 13.795 1.00 0.00 H new ATOM 0 HH22 ARG A 22 22.960 -7.061 12.460 1.00 0.00 H new ATOM 376 N ARG A 23 24.481 -8.005 21.223 1.00 0.00 N ATOM 377 CA ARG A 23 24.828 -9.150 22.113 1.00 0.00 C ATOM 378 C ARG A 23 24.897 -8.656 23.561 1.00 0.00 C ATOM 379 O ARG A 23 25.715 -9.108 24.336 1.00 0.00 O ATOM 380 CB ARG A 23 26.203 -9.708 21.705 1.00 0.00 C ATOM 381 CG ARG A 23 26.354 -11.162 22.202 1.00 0.00 C ATOM 382 CD ARG A 23 25.829 -12.127 21.136 1.00 0.00 C ATOM 383 NE ARG A 23 25.766 -13.505 21.701 1.00 0.00 N ATOM 384 CZ ARG A 23 25.102 -14.438 21.076 1.00 0.00 C ATOM 385 NH1 ARG A 23 25.045 -15.643 21.575 1.00 0.00 N ATOM 386 NH2 ARG A 23 24.494 -14.168 19.953 1.00 0.00 N ATOM 0 H ARG A 23 25.250 -7.361 21.039 1.00 0.00 H new ATOM 0 HA ARG A 23 24.072 -9.930 22.024 1.00 0.00 H new ATOM 0 HB2 ARG A 23 26.311 -9.673 20.621 1.00 0.00 H new ATOM 0 HB3 ARG A 23 26.995 -9.088 22.125 1.00 0.00 H new ATOM 0 HG2 ARG A 23 27.401 -11.376 22.417 1.00 0.00 H new ATOM 0 HG3 ARG A 23 25.803 -11.298 23.133 1.00 0.00 H new ATOM 0 HD2 ARG A 23 24.840 -11.814 20.802 1.00 0.00 H new ATOM 0 HD3 ARG A 23 26.480 -12.110 20.262 1.00 0.00 H new ATOM 0 HE ARG A 23 26.243 -13.719 22.577 1.00 0.00 H new ATOM 0 HH11 ARG A 23 25.519 -15.854 22.453 1.00 0.00 H new ATOM 0 HH12 ARG A 23 24.526 -16.373 21.087 1.00 0.00 H new ATOM 0 HH21 ARG A 23 24.538 -13.227 19.563 1.00 0.00 H new ATOM 0 HH22 ARG A 23 23.975 -14.898 19.465 1.00 0.00 H new