USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 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= 0.0103 USER MOD Single : A 20 LYS NZ :NH3+ -166:sc= -0.237 (180deg=-0.645) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 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 -2.050 -0.638 -2.130 1.00 10.00 N ATOM 236 CA VAL A 15 -0.888 0.266 -1.873 1.00 10.00 C ATOM 237 C VAL A 15 -0.199 -0.152 -0.565 1.00 10.00 C ATOM 238 O VAL A 15 0.998 -0.009 -0.414 1.00 10.00 O ATOM 239 CB VAL A 15 -1.485 1.676 -1.747 1.00 10.00 C ATOM 240 CG1 VAL A 15 -0.362 2.692 -1.510 1.00 10.00 C ATOM 241 CG2 VAL A 15 -2.233 2.041 -3.035 1.00 10.00 C ATOM 0 HA VAL A 15 -0.141 0.224 -2.666 1.00 10.00 H new ATOM 0 HB VAL A 15 -2.179 1.695 -0.907 1.00 10.00 H new ATOM 0 HG11 VAL A 15 -0.788 3.691 -1.421 1.00 10.00 H new ATOM 0 HG12 VAL A 15 0.168 2.441 -0.591 1.00 10.00 H new ATOM 0 HG13 VAL A 15 0.334 2.668 -2.349 1.00 10.00 H new ATOM 0 HG21 VAL A 15 -2.654 3.042 -2.940 1.00 10.00 H new ATOM 0 HG22 VAL A 15 -1.541 2.017 -3.877 1.00 10.00 H new ATOM 0 HG23 VAL A 15 -3.036 1.324 -3.205 1.00 10.00 H new ATOM 251 N LEU A 16 -0.955 -0.675 0.377 1.00 10.00 N ATOM 252 CA LEU A 16 -0.359 -1.115 1.680 1.00 10.00 C ATOM 253 C LEU A 16 0.710 -2.189 1.442 1.00 10.00 C ATOM 254 O LEU A 16 1.790 -2.131 2.003 1.00 10.00 O ATOM 255 CB LEU A 16 -1.528 -1.697 2.489 1.00 10.00 C ATOM 256 CG LEU A 16 -1.479 -1.182 3.933 1.00 10.00 C ATOM 257 CD1 LEU A 16 -0.114 -1.500 4.551 1.00 10.00 C ATOM 258 CD2 LEU A 16 -1.709 0.334 3.947 1.00 10.00 C ATOM 0 H LEU A 16 -1.962 -0.815 0.297 1.00 10.00 H new ATOM 0 HA LEU A 16 0.126 -0.290 2.203 1.00 10.00 H new ATOM 0 HB2 LEU A 16 -2.475 -1.417 2.027 1.00 10.00 H new ATOM 0 HB3 LEU A 16 -1.479 -2.786 2.481 1.00 10.00 H new ATOM 0 HG LEU A 16 -2.260 -1.672 4.515 1.00 10.00 H new ATOM 0 HD11 LEU A 16 -0.084 -1.132 5.577 1.00 10.00 H new ATOM 0 HD12 LEU A 16 0.045 -2.578 4.548 1.00 10.00 H new ATOM 0 HD13 LEU A 16 0.670 -1.016 3.969 1.00 10.00 H new ATOM 0 HD21 LEU A 16 -1.674 0.698 4.974 1.00 10.00 H new ATOM 0 HD22 LEU A 16 -0.932 0.825 3.361 1.00 10.00 H new ATOM 0 HD23 LEU A 16 -2.685 0.558 3.516 1.00 10.00 H new ATOM 270 N SER A 17 0.423 -3.163 0.609 1.00 10.00 N ATOM 271 CA SER A 17 1.432 -4.231 0.328 1.00 10.00 C ATOM 272 C SER A 17 2.634 -3.615 -0.394 1.00 10.00 C ATOM 273 O SER A 17 3.773 -3.926 -0.098 1.00 10.00 O ATOM 274 CB SER A 17 0.722 -5.252 -0.568 1.00 10.00 C ATOM 275 OG SER A 17 0.125 -4.585 -1.676 1.00 10.00 O ATOM 0 H SER A 17 -0.463 -3.263 0.114 1.00 10.00 H new ATOM 0 HA SER A 17 1.802 -4.703 1.238 1.00 10.00 H new ATOM 0 HB2 SER A 17 1.434 -5.998 -0.921 1.00 10.00 H new ATOM 0 HB3 SER A 17 -0.040 -5.783 0.003 1.00 10.00 H new ATOM 0 HG SER A 17 -0.327 -5.240 -2.248 1.00 10.00 H new ATOM 281 N ASP A 18 2.382 -2.727 -1.327 1.00 10.00 N ATOM 282 CA ASP A 18 3.502 -2.067 -2.061 1.00 10.00 C ATOM 283 C ASP A 18 4.303 -1.189 -1.098 1.00 10.00 C ATOM 284 O ASP A 18 5.514 -1.216 -1.100 1.00 10.00 O ATOM 285 CB ASP A 18 2.835 -1.210 -3.141 1.00 10.00 C ATOM 286 CG ASP A 18 3.910 -0.460 -3.935 1.00 10.00 C ATOM 287 OD1 ASP A 18 4.323 0.600 -3.486 1.00 10.00 O ATOM 288 OD2 ASP A 18 4.303 -0.958 -4.976 1.00 10.00 O ATOM 0 H ASP A 18 1.447 -2.433 -1.610 1.00 10.00 H new ATOM 0 HA ASP A 18 4.193 -2.789 -2.495 1.00 10.00 H new ATOM 0 HB2 ASP A 18 2.248 -1.840 -3.809 1.00 10.00 H new ATOM 0 HB3 ASP A 18 2.145 -0.501 -2.683 1.00 10.00 H new ATOM 293 N PHE A 19 3.631 -0.422 -0.270 1.00 10.00 N ATOM 294 CA PHE A 19 4.351 0.453 0.707 1.00 10.00 C ATOM 295 C PHE A 19 5.337 -0.385 1.530 1.00 10.00 C ATOM 296 O PHE A 19 6.436 0.045 1.819 1.00 10.00 O ATOM 297 CB PHE A 19 3.258 1.037 1.608 1.00 10.00 C ATOM 298 CG PHE A 19 3.232 2.542 1.466 1.00 10.00 C ATOM 299 CD1 PHE A 19 2.834 3.126 0.257 1.00 10.00 C ATOM 300 CD2 PHE A 19 3.604 3.353 2.545 1.00 10.00 C ATOM 301 CE1 PHE A 19 2.810 4.518 0.126 1.00 10.00 C ATOM 302 CE2 PHE A 19 3.579 4.746 2.414 1.00 10.00 C ATOM 303 CZ PHE A 19 3.182 5.330 1.205 1.00 10.00 C ATOM 0 H PHE A 19 2.613 -0.366 -0.230 1.00 10.00 H new ATOM 0 HA PHE A 19 4.927 1.236 0.214 1.00 10.00 H new ATOM 0 HB2 PHE A 19 2.288 0.620 1.337 1.00 10.00 H new ATOM 0 HB3 PHE A 19 3.444 0.763 2.646 1.00 10.00 H new ATOM 0 HD1 PHE A 19 2.545 2.501 -0.575 1.00 10.00 H new ATOM 0 HD2 PHE A 19 3.910 2.904 3.478 1.00 10.00 H new ATOM 0 HE1 PHE A 19 2.505 4.967 -0.807 1.00 10.00 H new ATOM 0 HE2 PHE A 19 3.866 5.371 3.246 1.00 10.00 H new ATOM 0 HZ PHE A 19 3.163 6.405 1.105 1.00 10.00 H new ATOM 313 N LYS A 20 4.953 -1.589 1.891 1.00 10.00 N ATOM 314 CA LYS A 20 5.871 -2.470 2.678 1.00 10.00 C ATOM 315 C LYS A 20 7.121 -2.792 1.851 1.00 10.00 C ATOM 316 O LYS A 20 8.223 -2.807 2.364 1.00 10.00 O ATOM 317 CB LYS A 20 5.071 -3.746 2.962 1.00 10.00 C ATOM 318 CG LYS A 20 5.106 -4.051 4.464 1.00 10.00 C ATOM 319 CD LYS A 20 3.959 -3.315 5.165 1.00 10.00 C ATOM 320 CE LYS A 20 2.811 -4.292 5.450 1.00 10.00 C ATOM 321 NZ LYS A 20 2.225 -4.614 4.116 1.00 10.00 N ATOM 0 H LYS A 20 4.044 -1.997 1.674 1.00 10.00 H new ATOM 0 HA LYS A 20 6.206 -1.995 3.600 1.00 10.00 H new ATOM 0 HB2 LYS A 20 4.040 -3.623 2.630 1.00 10.00 H new ATOM 0 HB3 LYS A 20 5.489 -4.582 2.401 1.00 10.00 H new ATOM 0 HG2 LYS A 20 5.017 -5.125 4.629 1.00 10.00 H new ATOM 0 HG3 LYS A 20 6.062 -3.741 4.886 1.00 10.00 H new ATOM 0 HD2 LYS A 20 4.313 -2.874 6.097 1.00 10.00 H new ATOM 0 HD3 LYS A 20 3.605 -2.496 4.540 1.00 10.00 H new ATOM 0 HE2 LYS A 20 3.175 -5.191 5.947 1.00 10.00 H new ATOM 0 HE3 LYS A 20 2.067 -3.843 6.108 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 1.303 -5.078 4.245 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 2.098 -3.737 3.572 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 2.865 -5.252 3.601 1.00 10.00 H new ATOM 335 N THR A 21 6.960 -3.038 0.571 1.00 10.00 N ATOM 336 CA THR A 21 8.142 -3.345 -0.294 1.00 10.00 C ATOM 337 C THR A 21 8.833 -2.041 -0.705 1.00 10.00 C ATOM 338 O THR A 21 10.044 -1.978 -0.788 1.00 10.00 O ATOM 339 CB THR A 21 7.581 -4.074 -1.522 1.00 10.00 C ATOM 340 OG1 THR A 21 6.583 -5.006 -1.118 1.00 10.00 O ATOM 341 CG2 THR A 21 8.712 -4.817 -2.239 1.00 10.00 C ATOM 0 H THR A 21 6.061 -3.039 0.090 1.00 10.00 H new ATOM 0 HA THR A 21 8.883 -3.956 0.222 1.00 10.00 H new ATOM 0 HB THR A 21 7.138 -3.344 -2.199 1.00 10.00 H new ATOM 0 HG1 THR A 21 6.228 -5.467 -1.906 1.00 10.00 H new ATOM 0 HG21 THR A 21 8.312 -5.334 -3.111 1.00 10.00 H new ATOM 0 HG22 THR A 21 9.472 -4.103 -2.557 1.00 10.00 H new ATOM 0 HG23 THR A 21 9.158 -5.543 -1.560 1.00 10.00 H new ATOM 349 N TRP A 22 8.071 -0.998 -0.945 1.00 10.00 N ATOM 350 CA TRP A 22 8.677 0.313 -1.330 1.00 10.00 C ATOM 351 C TRP A 22 9.671 0.745 -0.253 1.00 10.00 C ATOM 352 O TRP A 22 10.805 1.080 -0.537 1.00 10.00 O ATOM 353 CB TRP A 22 7.503 1.296 -1.393 1.00 10.00 C ATOM 354 CG TRP A 22 7.908 2.513 -2.163 1.00 10.00 C ATOM 355 CD1 TRP A 22 7.635 2.734 -3.470 1.00 10.00 C ATOM 356 CD2 TRP A 22 8.652 3.677 -1.699 1.00 10.00 C ATOM 357 NE1 TRP A 22 8.165 3.959 -3.836 1.00 10.00 N ATOM 358 CE2 TRP A 22 8.800 4.577 -2.779 1.00 10.00 C ATOM 359 CE3 TRP A 22 9.207 4.034 -0.456 1.00 10.00 C ATOM 360 CZ2 TRP A 22 9.477 5.790 -2.632 1.00 10.00 C ATOM 361 CZ3 TRP A 22 9.887 5.253 -0.305 1.00 10.00 C ATOM 362 CH2 TRP A 22 10.021 6.129 -1.392 1.00 10.00 C ATOM 0 H TRP A 22 7.052 -1.001 -0.890 1.00 10.00 H new ATOM 0 HA TRP A 22 9.213 0.265 -2.278 1.00 10.00 H new ATOM 0 HB2 TRP A 22 6.644 0.822 -1.868 1.00 10.00 H new ATOM 0 HB3 TRP A 22 7.196 1.576 -0.385 1.00 10.00 H new ATOM 0 HD1 TRP A 22 7.092 2.064 -4.121 1.00 10.00 H new ATOM 0 HE1 TRP A 22 8.095 4.356 -4.773 1.00 10.00 H new ATOM 0 HE3 TRP A 22 9.109 3.366 0.387 1.00 10.00 H new ATOM 0 HZ2 TRP A 22 9.579 6.461 -3.472 1.00 10.00 H new ATOM 0 HZ3 TRP A 22 10.309 5.518 0.653 1.00 10.00 H new ATOM 0 HH2 TRP A 22 10.545 7.065 -1.270 1.00 10.00 H new ATOM 373 N LEU A 23 9.247 0.720 0.987 1.00 10.00 N ATOM 374 CA LEU A 23 10.159 1.110 2.110 1.00 10.00 C ATOM 375 C LEU A 23 11.346 0.140 2.185 1.00 10.00 C ATOM 376 O LEU A 23 12.472 0.543 2.414 1.00 10.00 O ATOM 377 CB LEU A 23 9.303 1.017 3.379 1.00 10.00 C ATOM 378 CG LEU A 23 8.497 2.309 3.551 1.00 10.00 C ATOM 379 CD1 LEU A 23 7.340 2.066 4.525 1.00 10.00 C ATOM 380 CD2 LEU A 23 9.405 3.409 4.107 1.00 10.00 C ATOM 0 H LEU A 23 8.307 0.446 1.271 1.00 10.00 H new ATOM 0 HA LEU A 23 10.572 2.110 1.977 1.00 10.00 H new ATOM 0 HB2 LEU A 23 8.630 0.162 3.314 1.00 10.00 H new ATOM 0 HB3 LEU A 23 9.940 0.855 4.249 1.00 10.00 H new ATOM 0 HG LEU A 23 8.100 2.618 2.584 1.00 10.00 H new ATOM 0 HD11 LEU A 23 6.768 2.986 4.647 1.00 10.00 H new ATOM 0 HD12 LEU A 23 6.691 1.284 4.131 1.00 10.00 H new ATOM 0 HD13 LEU A 23 7.737 1.755 5.491 1.00 10.00 H new ATOM 0 HD21 LEU A 23 8.831 4.328 4.229 1.00 10.00 H new ATOM 0 HD22 LEU A 23 9.803 3.099 5.073 1.00 10.00 H new ATOM 0 HD23 LEU A 23 10.229 3.585 3.415 1.00 10.00 H new ATOM 392 N LYS A 24 11.104 -1.135 1.976 1.00 10.00 N ATOM 393 CA LYS A 24 12.221 -2.131 2.019 1.00 10.00 C ATOM 394 C LYS A 24 13.195 -1.871 0.863 1.00 10.00 C ATOM 395 O LYS A 24 14.397 -1.974 1.020 1.00 10.00 O ATOM 396 CB LYS A 24 11.550 -3.501 1.859 1.00 10.00 C ATOM 397 CG LYS A 24 11.303 -4.118 3.239 1.00 10.00 C ATOM 398 CD LYS A 24 12.291 -5.266 3.476 1.00 10.00 C ATOM 399 CE LYS A 24 13.117 -4.986 4.738 1.00 10.00 C ATOM 400 NZ LYS A 24 12.741 -6.063 5.700 1.00 10.00 N ATOM 0 H LYS A 24 10.183 -1.526 1.778 1.00 10.00 H new ATOM 0 HA LYS A 24 12.794 -2.070 2.945 1.00 10.00 H new ATOM 0 HB2 LYS A 24 10.607 -3.395 1.323 1.00 10.00 H new ATOM 0 HB3 LYS A 24 12.182 -4.159 1.263 1.00 10.00 H new ATOM 0 HG2 LYS A 24 11.419 -3.360 4.013 1.00 10.00 H new ATOM 0 HG3 LYS A 24 10.279 -4.487 3.305 1.00 10.00 H new ATOM 0 HD2 LYS A 24 11.751 -6.207 3.585 1.00 10.00 H new ATOM 0 HD3 LYS A 24 12.950 -5.375 2.615 1.00 10.00 H new ATOM 0 HE2 LYS A 24 14.185 -5.007 4.522 1.00 10.00 H new ATOM 0 HE3 LYS A 24 12.893 -4.000 5.144 1.00 10.00 H new ATOM 0 HZ1 LYS A 24 13.268 -5.935 6.587 1.00 10.00 H new ATOM 0 HZ2 LYS A 24 11.720 -6.015 5.893 1.00 10.00 H new ATOM 0 HZ3 LYS A 24 12.972 -6.991 5.290 1.00 10.00 H new ATOM 414 N ALA A 25 12.682 -1.524 -0.293 1.00 10.00 N ATOM 415 CA ALA A 25 13.571 -1.242 -1.464 1.00 10.00 C ATOM 416 C ALA A 25 14.417 0.012 -1.201 1.00 10.00 C ATOM 417 O ALA A 25 15.578 0.069 -1.557 1.00 10.00 O ATOM 418 CB ALA A 25 12.621 -1.013 -2.642 1.00 10.00 C ATOM 0 H ALA A 25 11.684 -1.424 -0.476 1.00 10.00 H new ATOM 0 HA ALA A 25 14.267 -2.058 -1.657 1.00 10.00 H new ATOM 0 HB1 ALA A 25 13.200 -0.800 -3.540 1.00 10.00 H new ATOM 0 HB2 ALA A 25 12.018 -1.907 -2.803 1.00 10.00 H new ATOM 0 HB3 ALA A 25 11.967 -0.169 -2.423 1.00 10.00 H new ATOM 424 N LYS A 26 13.842 1.015 -0.577 1.00 10.00 N ATOM 425 CA LYS A 26 14.611 2.266 -0.285 1.00 10.00 C ATOM 426 C LYS A 26 15.640 2.016 0.831 1.00 10.00 C ATOM 427 O LYS A 26 16.709 2.598 0.837 1.00 10.00 O ATOM 428 CB LYS A 26 13.561 3.288 0.166 1.00 10.00 C ATOM 429 CG LYS A 26 13.972 4.692 -0.293 1.00 10.00 C ATOM 430 CD LYS A 26 14.650 5.434 0.862 1.00 10.00 C ATOM 431 CE LYS A 26 14.742 6.928 0.531 1.00 10.00 C ATOM 432 NZ LYS A 26 16.002 7.397 1.181 1.00 10.00 N ATOM 0 H LYS A 26 12.873 1.020 -0.258 1.00 10.00 H new ATOM 0 HA LYS A 26 15.169 2.615 -1.154 1.00 10.00 H new ATOM 0 HB2 LYS A 26 12.587 3.030 -0.250 1.00 10.00 H new ATOM 0 HB3 LYS A 26 13.460 3.265 1.251 1.00 10.00 H new ATOM 0 HG2 LYS A 26 14.651 4.623 -1.143 1.00 10.00 H new ATOM 0 HG3 LYS A 26 13.096 5.246 -0.630 1.00 10.00 H new ATOM 0 HD2 LYS A 26 14.084 5.289 1.782 1.00 10.00 H new ATOM 0 HD3 LYS A 26 15.647 5.027 1.033 1.00 10.00 H new ATOM 0 HE2 LYS A 26 14.770 7.091 -0.546 1.00 10.00 H new ATOM 0 HE3 LYS A 26 13.877 7.470 0.913 1.00 10.00 H new ATOM 0 HZ1 LYS A 26 16.131 8.412 0.997 1.00 10.00 H new ATOM 0 HZ2 LYS A 26 15.944 7.236 2.207 1.00 10.00 H new ATOM 0 HZ3 LYS A 26 16.810 6.870 0.793 1.00 10.00 H new