USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00944 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 235 N VAL A 15 -2.240 0.143 -1.257 1.00 10.00 N ATOM 236 CA VAL A 15 -1.213 1.198 -0.978 1.00 10.00 C ATOM 237 C VAL A 15 -0.332 0.756 0.200 1.00 10.00 C ATOM 238 O VAL A 15 0.871 0.945 0.191 1.00 10.00 O ATOM 239 CB VAL A 15 -2.009 2.463 -0.624 1.00 10.00 C ATOM 240 CG1 VAL A 15 -1.049 3.572 -0.182 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.794 2.938 -1.851 1.00 10.00 C ATOM 0 HA VAL A 15 -0.553 1.374 -1.828 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.700 2.233 0.187 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -1.618 4.467 0.068 1.00 10.00 H new ATOM 0 HG12 VAL A 15 -0.489 3.241 0.693 1.00 10.00 H new ATOM 0 HG13 VAL A 15 -0.356 3.797 -0.992 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -3.358 3.836 -1.597 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -2.101 3.162 -2.662 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.482 2.155 -2.168 1.00 10.00 H new ATOM 251 N LEU A 16 -0.927 0.151 1.204 1.00 10.00 N ATOM 252 CA LEU A 16 -0.132 -0.328 2.378 1.00 10.00 C ATOM 253 C LEU A 16 0.867 -1.396 1.919 1.00 10.00 C ATOM 254 O LEU A 16 2.024 -1.379 2.296 1.00 10.00 O ATOM 255 CB LEU A 16 -1.162 -0.926 3.344 1.00 10.00 C ATOM 256 CG LEU A 16 -0.496 -1.227 4.692 1.00 10.00 C ATOM 257 CD1 LEU A 16 -1.371 -0.691 5.827 1.00 10.00 C ATOM 258 CD2 LEU A 16 -0.328 -2.742 4.851 1.00 10.00 C ATOM 0 H LEU A 16 -1.929 -0.031 1.259 1.00 10.00 H new ATOM 0 HA LEU A 16 0.441 0.470 2.850 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -1.990 -0.231 3.484 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.581 -1.840 2.923 1.00 10.00 H new ATOM 0 HG LEU A 16 0.481 -0.745 4.729 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -0.897 -0.906 6.785 1.00 10.00 H new ATOM 0 HD12 LEU A 16 -1.492 0.386 5.715 1.00 10.00 H new ATOM 0 HD13 LEU A 16 -2.349 -1.172 5.791 1.00 10.00 H new ATOM 0 HD21 LEU A 16 0.145 -2.957 5.809 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -1.306 -3.222 4.813 1.00 10.00 H new ATOM 0 HD23 LEU A 16 0.296 -3.126 4.044 1.00 10.00 H new ATOM 270 N SER A 17 0.428 -2.313 1.086 1.00 10.00 N ATOM 271 CA SER A 17 1.347 -3.379 0.573 1.00 10.00 C ATOM 272 C SER A 17 2.483 -2.736 -0.230 1.00 10.00 C ATOM 273 O SER A 17 3.630 -3.126 -0.124 1.00 10.00 O ATOM 274 CB SER A 17 0.485 -4.259 -0.337 1.00 10.00 C ATOM 275 OG SER A 17 -0.622 -4.763 0.401 1.00 10.00 O ATOM 0 H SER A 17 -0.530 -2.368 0.739 1.00 10.00 H new ATOM 0 HA SER A 17 1.799 -3.957 1.379 1.00 10.00 H new ATOM 0 HB2 SER A 17 0.133 -3.682 -1.192 1.00 10.00 H new ATOM 0 HB3 SER A 17 1.078 -5.084 -0.732 1.00 10.00 H new ATOM 0 HG SER A 17 -1.175 -5.325 -0.181 1.00 10.00 H new ATOM 281 N ASP A 18 2.166 -1.739 -1.024 1.00 10.00 N ATOM 282 CA ASP A 18 3.217 -1.047 -1.827 1.00 10.00 C ATOM 283 C ASP A 18 4.228 -0.382 -0.887 1.00 10.00 C ATOM 284 O ASP A 18 5.422 -0.457 -1.102 1.00 10.00 O ATOM 285 CB ASP A 18 2.463 0.001 -2.655 1.00 10.00 C ATOM 286 CG ASP A 18 3.455 0.982 -3.285 1.00 10.00 C ATOM 287 OD1 ASP A 18 4.243 0.550 -4.110 1.00 10.00 O ATOM 288 OD2 ASP A 18 3.410 2.149 -2.933 1.00 10.00 O ATOM 0 H ASP A 18 1.221 -1.376 -1.148 1.00 10.00 H new ATOM 0 HA ASP A 18 3.777 -1.730 -2.466 1.00 10.00 H new ATOM 0 HB2 ASP A 18 1.880 -0.490 -3.434 1.00 10.00 H new ATOM 0 HB3 ASP A 18 1.759 0.540 -2.021 1.00 10.00 H new ATOM 293 N PHE A 19 3.754 0.251 0.162 1.00 10.00 N ATOM 294 CA PHE A 19 4.685 0.905 1.135 1.00 10.00 C ATOM 295 C PHE A 19 5.677 -0.132 1.673 1.00 10.00 C ATOM 296 O PHE A 19 6.854 0.140 1.824 1.00 10.00 O ATOM 297 CB PHE A 19 3.791 1.428 2.262 1.00 10.00 C ATOM 298 CG PHE A 19 4.119 2.876 2.534 1.00 10.00 C ATOM 299 CD1 PHE A 19 5.177 3.204 3.392 1.00 10.00 C ATOM 300 CD2 PHE A 19 3.367 3.889 1.929 1.00 10.00 C ATOM 301 CE1 PHE A 19 5.483 4.546 3.644 1.00 10.00 C ATOM 302 CE2 PHE A 19 3.674 5.233 2.182 1.00 10.00 C ATOM 303 CZ PHE A 19 4.731 5.560 3.040 1.00 10.00 C ATOM 0 H PHE A 19 2.763 0.342 0.385 1.00 10.00 H new ATOM 0 HA PHE A 19 5.266 1.707 0.680 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.742 1.328 1.984 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.940 0.835 3.164 1.00 10.00 H new ATOM 0 HD1 PHE A 19 5.756 2.421 3.859 1.00 10.00 H new ATOM 0 HD2 PHE A 19 2.551 3.636 1.268 1.00 10.00 H new ATOM 0 HE1 PHE A 19 6.299 4.799 4.304 1.00 10.00 H new ATOM 0 HE2 PHE A 19 3.095 6.016 1.715 1.00 10.00 H new ATOM 0 HZ PHE A 19 4.966 6.596 3.236 1.00 10.00 H new ATOM 313 N LYS A 20 5.203 -1.326 1.945 1.00 10.00 N ATOM 314 CA LYS A 20 6.110 -2.400 2.454 1.00 10.00 C ATOM 315 C LYS A 20 7.166 -2.729 1.388 1.00 10.00 C ATOM 316 O LYS A 20 8.332 -2.892 1.693 1.00 10.00 O ATOM 317 CB LYS A 20 5.206 -3.610 2.712 1.00 10.00 C ATOM 318 CG LYS A 20 4.514 -3.461 4.071 1.00 10.00 C ATOM 319 CD LYS A 20 4.187 -4.846 4.636 1.00 10.00 C ATOM 320 CE LYS A 20 3.171 -4.713 5.777 1.00 10.00 C ATOM 321 NZ LYS A 20 3.427 -5.882 6.668 1.00 10.00 N ATOM 0 H LYS A 20 4.227 -1.601 1.836 1.00 10.00 H new ATOM 0 HA LYS A 20 6.641 -2.102 3.358 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.460 -3.694 1.921 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.796 -4.527 2.692 1.00 10.00 H new ATOM 0 HG2 LYS A 20 5.160 -2.919 4.762 1.00 10.00 H new ATOM 0 HG3 LYS A 20 3.600 -2.876 3.963 1.00 10.00 H new ATOM 0 HD2 LYS A 20 3.784 -5.484 3.850 1.00 10.00 H new ATOM 0 HD3 LYS A 20 5.096 -5.325 5.000 1.00 10.00 H new ATOM 0 HE2 LYS A 20 3.302 -3.773 6.313 1.00 10.00 H new ATOM 0 HE3 LYS A 20 2.149 -4.724 5.398 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 2.768 -5.857 7.472 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 3.288 -6.763 6.133 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 4.405 -5.842 7.021 1.00 10.00 H new ATOM 335 N THR A 21 6.765 -2.809 0.139 1.00 10.00 N ATOM 336 CA THR A 21 7.751 -3.109 -0.949 1.00 10.00 C ATOM 337 C THR A 21 8.672 -1.899 -1.159 1.00 10.00 C ATOM 338 O THR A 21 9.847 -2.049 -1.429 1.00 10.00 O ATOM 339 CB THR A 21 6.915 -3.373 -2.209 1.00 10.00 C ATOM 340 OG1 THR A 21 5.805 -4.200 -1.886 1.00 10.00 O ATOM 341 CG2 THR A 21 7.780 -4.072 -3.259 1.00 10.00 C ATOM 0 H THR A 21 5.802 -2.680 -0.172 1.00 10.00 H new ATOM 0 HA THR A 21 8.382 -3.964 -0.706 1.00 10.00 H new ATOM 0 HB THR A 21 6.554 -2.424 -2.605 1.00 10.00 H new ATOM 0 HG1 THR A 21 5.274 -4.364 -2.693 1.00 10.00 H new ATOM 0 HG21 THR A 21 7.186 -4.259 -4.154 1.00 10.00 H new ATOM 0 HG22 THR A 21 8.628 -3.437 -3.513 1.00 10.00 H new ATOM 0 HG23 THR A 21 8.143 -5.019 -2.860 1.00 10.00 H new ATOM 349 N TRP A 22 8.139 -0.706 -1.027 1.00 10.00 N ATOM 350 CA TRP A 22 8.969 0.526 -1.204 1.00 10.00 C ATOM 351 C TRP A 22 10.183 0.472 -0.272 1.00 10.00 C ATOM 352 O TRP A 22 11.307 0.687 -0.686 1.00 10.00 O ATOM 353 CB TRP A 22 8.046 1.682 -0.806 1.00 10.00 C ATOM 354 CG TRP A 22 8.430 2.916 -1.557 1.00 10.00 C ATOM 355 CD1 TRP A 22 8.001 3.239 -2.799 1.00 10.00 C ATOM 356 CD2 TRP A 22 9.309 3.997 -1.133 1.00 10.00 C ATOM 357 NE1 TRP A 22 8.561 4.449 -3.165 1.00 10.00 N ATOM 358 CE2 TRP A 22 9.375 4.957 -2.171 1.00 10.00 C ATOM 359 CE3 TRP A 22 10.048 4.235 0.040 1.00 10.00 C ATOM 360 CZ2 TRP A 22 10.146 6.113 -2.050 1.00 10.00 C ATOM 361 CZ3 TRP A 22 10.825 5.398 0.165 1.00 10.00 C ATOM 362 CH2 TRP A 22 10.874 6.335 -0.877 1.00 10.00 C ATOM 0 H TRP A 22 7.159 -0.534 -0.803 1.00 10.00 H new ATOM 0 HA TRP A 22 9.345 0.633 -2.221 1.00 10.00 H new ATOM 0 HB2 TRP A 22 7.009 1.422 -1.020 1.00 10.00 H new ATOM 0 HB3 TRP A 22 8.114 1.862 0.267 1.00 10.00 H new ATOM 0 HD1 TRP A 22 7.331 2.648 -3.405 1.00 10.00 H new ATOM 0 HE1 TRP A 22 8.394 4.910 -4.059 1.00 10.00 H new ATOM 0 HE3 TRP A 22 10.018 3.520 0.849 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 10.180 6.831 -2.856 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 11.389 5.572 1.070 1.00 10.00 H new ATOM 0 HH2 TRP A 22 11.473 7.227 -0.774 1.00 10.00 H new ATOM 373 N LEU A 23 9.955 0.179 0.984 1.00 10.00 N ATOM 374 CA LEU A 23 11.086 0.098 1.961 1.00 10.00 C ATOM 375 C LEU A 23 11.924 -1.162 1.694 1.00 10.00 C ATOM 376 O LEU A 23 13.135 -1.142 1.812 1.00 10.00 O ATOM 377 CB LEU A 23 10.426 0.030 3.343 1.00 10.00 C ATOM 378 CG LEU A 23 10.297 1.445 3.919 1.00 10.00 C ATOM 379 CD1 LEU A 23 9.043 2.119 3.359 1.00 10.00 C ATOM 380 CD2 LEU A 23 10.190 1.367 5.446 1.00 10.00 C ATOM 0 H LEU A 23 9.032 -0.008 1.376 1.00 10.00 H new ATOM 0 HA LEU A 23 11.760 0.951 1.882 1.00 10.00 H new ATOM 0 HB2 LEU A 23 9.442 -0.433 3.266 1.00 10.00 H new ATOM 0 HB3 LEU A 23 11.020 -0.593 4.011 1.00 10.00 H new ATOM 0 HG LEU A 23 11.176 2.027 3.641 1.00 10.00 H new ATOM 0 HD11 LEU A 23 8.955 3.124 3.771 1.00 10.00 H new ATOM 0 HD12 LEU A 23 9.115 2.177 2.273 1.00 10.00 H new ATOM 0 HD13 LEU A 23 8.164 1.537 3.633 1.00 10.00 H new ATOM 0 HD21 LEU A 23 10.098 2.373 5.856 1.00 10.00 H new ATOM 0 HD22 LEU A 23 9.312 0.782 5.720 1.00 10.00 H new ATOM 0 HD23 LEU A 23 11.084 0.891 5.849 1.00 10.00 H new ATOM 392 N LYS A 24 11.292 -2.253 1.324 1.00 10.00 N ATOM 393 CA LYS A 24 12.059 -3.508 1.035 1.00 10.00 C ATOM 394 C LYS A 24 13.002 -3.275 -0.150 1.00 10.00 C ATOM 395 O LYS A 24 14.130 -3.731 -0.154 1.00 10.00 O ATOM 396 CB LYS A 24 11.003 -4.563 0.687 1.00 10.00 C ATOM 397 CG LYS A 24 10.632 -5.354 1.945 1.00 10.00 C ATOM 398 CD LYS A 24 11.216 -6.767 1.853 1.00 10.00 C ATOM 399 CE LYS A 24 11.313 -7.377 3.257 1.00 10.00 C ATOM 400 NZ LYS A 24 12.501 -8.277 3.211 1.00 10.00 N ATOM 0 H LYS A 24 10.281 -2.328 1.210 1.00 10.00 H new ATOM 0 HA LYS A 24 12.671 -3.823 1.880 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.117 -4.082 0.273 1.00 10.00 H new ATOM 0 HB3 LYS A 24 11.387 -5.237 -0.079 1.00 10.00 H new ATOM 0 HG2 LYS A 24 11.015 -4.848 2.831 1.00 10.00 H new ATOM 0 HG3 LYS A 24 9.548 -5.403 2.050 1.00 10.00 H new ATOM 0 HD2 LYS A 24 10.587 -7.390 1.217 1.00 10.00 H new ATOM 0 HD3 LYS A 24 12.203 -6.734 1.391 1.00 10.00 H new ATOM 0 HE2 LYS A 24 11.434 -6.603 4.015 1.00 10.00 H new ATOM 0 HE3 LYS A 24 10.409 -7.931 3.509 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 12.630 -8.730 4.138 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 12.355 -9.008 2.486 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 13.348 -7.722 2.976 1.00 10.00 H new ATOM 414 N ALA A 25 12.547 -2.557 -1.151 1.00 10.00 N ATOM 415 CA ALA A 25 13.412 -2.273 -2.336 1.00 10.00 C ATOM 416 C ALA A 25 14.576 -1.359 -1.931 1.00 10.00 C ATOM 417 O ALA A 25 15.684 -1.512 -2.405 1.00 10.00 O ATOM 418 CB ALA A 25 12.498 -1.567 -3.342 1.00 10.00 C ATOM 0 H ALA A 25 11.610 -2.155 -1.196 1.00 10.00 H new ATOM 0 HA ALA A 25 13.848 -3.180 -2.755 1.00 10.00 H new ATOM 0 HB1 ALA A 25 13.064 -1.326 -4.241 1.00 10.00 H new ATOM 0 HB2 ALA A 25 11.667 -2.223 -3.601 1.00 10.00 H new ATOM 0 HB3 ALA A 25 12.111 -0.649 -2.900 1.00 10.00 H new ATOM 424 N LYS A 26 14.330 -0.415 -1.048 1.00 10.00 N ATOM 425 CA LYS A 26 15.422 0.508 -0.598 1.00 10.00 C ATOM 426 C LYS A 26 16.533 -0.284 0.108 1.00 10.00 C ATOM 427 O LYS A 26 17.697 0.061 0.025 1.00 10.00 O ATOM 428 CB LYS A 26 14.756 1.478 0.380 1.00 10.00 C ATOM 429 CG LYS A 26 14.230 2.697 -0.382 1.00 10.00 C ATOM 430 CD LYS A 26 13.760 3.761 0.615 1.00 10.00 C ATOM 431 CE LYS A 26 14.953 4.613 1.062 1.00 10.00 C ATOM 432 NZ LYS A 26 14.626 5.043 2.454 1.00 10.00 N ATOM 0 H LYS A 26 13.419 -0.245 -0.621 1.00 10.00 H new ATOM 0 HA LYS A 26 15.884 1.030 -1.436 1.00 10.00 H new ATOM 0 HB2 LYS A 26 13.937 0.981 0.900 1.00 10.00 H new ATOM 0 HB3 LYS A 26 15.472 1.793 1.140 1.00 10.00 H new ATOM 0 HG2 LYS A 26 15.013 3.104 -1.022 1.00 10.00 H new ATOM 0 HG3 LYS A 26 13.406 2.404 -1.033 1.00 10.00 H new ATOM 0 HD2 LYS A 26 13.001 4.394 0.155 1.00 10.00 H new ATOM 0 HD3 LYS A 26 13.297 3.284 1.479 1.00 10.00 H new ATOM 0 HE2 LYS A 26 15.879 4.039 1.034 1.00 10.00 H new ATOM 0 HE3 LYS A 26 15.091 5.473 0.406 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 15.399 5.631 2.826 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 13.744 5.593 2.449 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 14.508 4.204 3.058 1.00 10.00 H new