USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 183 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 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.147 K(o=-0.15,f=-1.6!) USER MOD Single : A 19 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN :FLIP amide:sc= 0 F(o=-0.63,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 169:sc= -0.0238 (180deg=-0.183) USER MOD Single : A 31 GLN : amide:sc= -0.699 X(o=-0.7,f=-0.8) USER MOD Single : A 32 LYS NZ :NH3+ 164:sc= -0.0241 (180deg=-0.299) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 197 N ALA A 15 -4.340 4.396 1.737 1.00 0.00 N ATOM 198 CA ALA A 15 -3.399 3.700 0.864 1.00 0.00 C ATOM 199 C ALA A 15 -2.593 4.691 0.033 1.00 0.00 C ATOM 200 O ALA A 15 -1.369 4.594 -0.057 1.00 0.00 O ATOM 201 CB ALA A 15 -4.139 2.726 -0.041 1.00 0.00 C ATOM 0 HA ALA A 15 -2.705 3.139 1.489 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -3.425 2.214 -0.686 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.667 1.993 0.568 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.856 3.272 -0.654 1.00 0.00 H new ATOM 207 N SER A 16 -3.291 5.636 -0.579 1.00 0.00 N ATOM 208 CA SER A 16 -2.648 6.659 -1.394 1.00 0.00 C ATOM 209 C SER A 16 -1.683 7.493 -0.556 1.00 0.00 C ATOM 210 O SER A 16 -0.630 7.912 -1.033 1.00 0.00 O ATOM 211 CB SER A 16 -3.700 7.564 -2.038 1.00 0.00 C ATOM 212 OG SER A 16 -4.551 6.828 -2.899 1.00 0.00 O ATOM 0 H SER A 16 -4.306 5.717 -0.527 1.00 0.00 H new ATOM 0 HA SER A 16 -2.080 6.160 -2.180 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.293 8.046 -1.261 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.207 8.357 -2.600 1.00 0.00 H new ATOM 0 HG SER A 16 -5.215 7.430 -3.296 1.00 0.00 H new ATOM 218 N ASN A 17 -2.057 7.724 0.699 1.00 0.00 N ATOM 219 CA ASN A 17 -1.245 8.520 1.616 1.00 0.00 C ATOM 220 C ASN A 17 0.029 7.780 2.025 1.00 0.00 C ATOM 221 O ASN A 17 1.124 8.339 1.975 1.00 0.00 O ATOM 222 CB ASN A 17 -2.069 8.877 2.854 1.00 0.00 C ATOM 223 CG ASN A 17 -2.804 10.194 2.698 1.00 0.00 C ATOM 224 OD1 ASN A 17 -2.342 11.099 2.006 1.00 0.00 O ATOM 225 ND2 ASN A 17 -3.958 10.305 3.346 1.00 0.00 N ATOM 0 H ASN A 17 -2.922 7.369 1.107 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.945 9.432 1.101 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.789 8.083 3.049 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.412 8.931 3.722 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.499 11.167 3.280 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.303 9.528 3.909 1.00 0.00 H new ATOM 232 N VAL A 18 -0.118 6.529 2.442 1.00 0.00 N ATOM 233 CA VAL A 18 1.022 5.718 2.844 1.00 0.00 C ATOM 234 C VAL A 18 1.937 5.461 1.655 1.00 0.00 C ATOM 235 O VAL A 18 3.145 5.293 1.813 1.00 0.00 O ATOM 236 CB VAL A 18 0.577 4.375 3.454 1.00 0.00 C ATOM 237 CG1 VAL A 18 -0.289 4.609 4.683 1.00 0.00 C ATOM 238 CG2 VAL A 18 -0.161 3.534 2.427 1.00 0.00 C ATOM 0 H VAL A 18 -1.018 6.054 2.510 1.00 0.00 H new ATOM 0 HA VAL A 18 1.565 6.276 3.607 1.00 0.00 H new ATOM 0 HB VAL A 18 1.468 3.827 3.761 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.594 3.650 5.101 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.280 5.165 5.428 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.174 5.180 4.401 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.465 2.591 2.880 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.044 4.073 2.082 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.496 3.334 1.580 1.00 0.00 H new ATOM 248 N GLN A 19 1.348 5.434 0.461 1.00 0.00 N ATOM 249 CA GLN A 19 2.099 5.200 -0.765 1.00 0.00 C ATOM 250 C GLN A 19 3.254 6.187 -0.888 1.00 0.00 C ATOM 251 O GLN A 19 4.348 5.820 -1.317 1.00 0.00 O ATOM 252 CB GLN A 19 1.178 5.327 -1.977 1.00 0.00 C ATOM 253 CG GLN A 19 1.532 4.378 -3.107 1.00 0.00 C ATOM 254 CD GLN A 19 0.633 4.544 -4.318 1.00 0.00 C ATOM 255 OE1 GLN A 19 0.157 5.764 -4.545 1.00 0.00 O flip ATOM 256 NE2 GLN A 19 0.375 3.587 -5.047 1.00 0.00 N flip ATOM 0 H GLN A 19 0.347 5.572 0.319 1.00 0.00 H new ATOM 0 HA GLN A 19 2.508 4.190 -0.728 1.00 0.00 H new ATOM 0 HB2 GLN A 19 0.151 5.140 -1.664 1.00 0.00 H new ATOM 0 HB3 GLN A 19 1.217 6.351 -2.347 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.568 4.544 -3.404 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.464 3.351 -2.748 1.00 0.00 H new ATOM 0 HE21 GLN A 19 0.761 2.667 -4.836 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.225 3.714 -5.862 1.00 0.00 H new ATOM 265 N LYS A 20 3.006 7.440 -0.514 1.00 0.00 N ATOM 266 CA LYS A 20 4.043 8.464 -0.576 1.00 0.00 C ATOM 267 C LYS A 20 5.177 8.096 0.371 1.00 0.00 C ATOM 268 O LYS A 20 6.353 8.293 0.065 1.00 0.00 O ATOM 269 CB LYS A 20 3.486 9.845 -0.200 1.00 0.00 C ATOM 270 CG LYS A 20 1.992 10.016 -0.451 1.00 0.00 C ATOM 271 CD LYS A 20 1.620 9.785 -1.907 1.00 0.00 C ATOM 272 CE LYS A 20 2.234 10.834 -2.820 1.00 0.00 C ATOM 273 NZ LYS A 20 1.838 10.635 -4.241 1.00 0.00 N ATOM 0 H LYS A 20 2.104 7.768 -0.168 1.00 0.00 H new ATOM 0 HA LYS A 20 4.413 8.514 -1.600 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.687 10.028 0.855 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.025 10.606 -0.764 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.438 9.319 0.178 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.689 11.021 -0.156 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.955 8.794 -2.215 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.535 9.802 -2.012 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.924 11.826 -2.493 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.320 10.796 -2.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.278 11.371 -4.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.156 9.698 -4.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.803 10.697 -4.325 1.00 0.00 H new ATOM 287 N LYS A 21 4.802 7.560 1.526 1.00 0.00 N ATOM 288 CA LYS A 21 5.759 7.142 2.537 1.00 0.00 C ATOM 289 C LYS A 21 6.528 5.902 2.094 1.00 0.00 C ATOM 290 O LYS A 21 7.681 5.708 2.472 1.00 0.00 O ATOM 291 CB LYS A 21 5.026 6.861 3.842 1.00 0.00 C ATOM 292 CG LYS A 21 4.731 8.109 4.656 1.00 0.00 C ATOM 293 CD LYS A 21 3.542 7.898 5.575 1.00 0.00 C ATOM 294 CE LYS A 21 3.287 9.118 6.446 1.00 0.00 C ATOM 295 NZ LYS A 21 2.196 8.880 7.430 1.00 0.00 N ATOM 0 H LYS A 21 3.828 7.404 1.786 1.00 0.00 H new ATOM 0 HA LYS A 21 6.479 7.947 2.683 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.088 6.353 3.620 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.624 6.177 4.445 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.607 8.376 5.247 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.532 8.945 3.985 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.655 7.683 4.980 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.720 7.029 6.208 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.202 9.383 6.976 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.027 9.967 5.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.054 9.735 8.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.316 8.652 6.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.455 8.086 8.050 1.00 0.00 H new ATOM 309 N LEU A 22 5.875 5.056 1.306 1.00 0.00 N ATOM 310 CA LEU A 22 6.494 3.834 0.816 1.00 0.00 C ATOM 311 C LEU A 22 7.278 4.108 -0.457 1.00 0.00 C ATOM 312 O LEU A 22 8.104 3.298 -0.876 1.00 0.00 O ATOM 313 CB LEU A 22 5.431 2.768 0.550 1.00 0.00 C ATOM 314 CG LEU A 22 4.547 2.425 1.746 1.00 0.00 C ATOM 315 CD1 LEU A 22 3.439 1.468 1.334 1.00 0.00 C ATOM 316 CD2 LEU A 22 5.378 1.826 2.872 1.00 0.00 C ATOM 0 H LEU A 22 4.914 5.196 0.993 1.00 0.00 H new ATOM 0 HA LEU A 22 7.179 3.468 1.580 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.795 3.107 -0.267 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.927 1.858 0.211 1.00 0.00 H new ATOM 0 HG LEU A 22 4.090 3.345 2.109 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.819 1.235 2.200 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.825 1.933 0.563 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.878 0.550 0.944 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.730 1.588 3.716 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.865 0.916 2.521 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.135 2.544 3.187 1.00 0.00 H new ATOM 328 N THR A 23 7.013 5.256 -1.067 1.00 0.00 N ATOM 329 CA THR A 23 7.700 5.634 -2.291 1.00 0.00 C ATOM 330 C THR A 23 9.179 5.875 -2.011 1.00 0.00 C ATOM 331 O THR A 23 10.033 5.571 -2.846 1.00 0.00 O ATOM 332 CB THR A 23 7.071 6.887 -2.945 1.00 0.00 C ATOM 333 OG1 THR A 23 7.057 6.735 -4.369 1.00 0.00 O ATOM 334 CG2 THR A 23 7.835 8.154 -2.584 1.00 0.00 C ATOM 0 H THR A 23 6.330 5.937 -0.735 1.00 0.00 H new ATOM 0 HA THR A 23 7.594 4.808 -2.994 1.00 0.00 H new ATOM 0 HB THR A 23 6.053 6.982 -2.566 1.00 0.00 H new ATOM 0 HG1 THR A 23 6.656 7.530 -4.779 1.00 0.00 H new ATOM 0 HG21 THR A 23 7.363 9.012 -3.062 1.00 0.00 H new ATOM 0 HG22 THR A 23 7.824 8.290 -1.503 1.00 0.00 H new ATOM 0 HG23 THR A 23 8.866 8.068 -2.929 1.00 0.00 H new ATOM 342 N ARG A 24 9.481 6.421 -0.832 1.00 0.00 N ATOM 343 CA ARG A 24 10.865 6.674 -0.458 1.00 0.00 C ATOM 344 C ARG A 24 11.586 5.351 -0.243 1.00 0.00 C ATOM 345 O ARG A 24 12.777 5.226 -0.526 1.00 0.00 O ATOM 346 CB ARG A 24 10.953 7.539 0.797 1.00 0.00 C ATOM 347 CG ARG A 24 10.371 6.889 2.034 1.00 0.00 C ATOM 348 CD ARG A 24 10.878 7.571 3.287 1.00 0.00 C ATOM 349 NE ARG A 24 10.225 7.063 4.492 1.00 0.00 N ATOM 350 CZ ARG A 24 10.564 7.429 5.724 1.00 0.00 C ATOM 351 NH1 ARG A 24 11.548 8.296 5.915 1.00 0.00 N ATOM 352 NH2 ARG A 24 9.916 6.928 6.768 1.00 0.00 N ATOM 0 H ARG A 24 8.792 6.692 -0.130 1.00 0.00 H new ATOM 0 HA ARG A 24 11.346 7.221 -1.269 1.00 0.00 H new ATOM 0 HB2 ARG A 24 11.998 7.783 0.985 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.434 8.480 0.615 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.283 6.942 2.001 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.638 5.833 2.056 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.955 7.423 3.369 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.708 8.645 3.209 1.00 0.00 H new ATOM 0 HE ARG A 24 9.467 6.390 4.381 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.048 8.685 5.115 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.806 8.575 6.862 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.157 6.262 6.625 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.177 7.209 7.713 1.00 0.00 H new ATOM 366 N ALA A 25 10.848 4.365 0.264 1.00 0.00 N ATOM 367 CA ALA A 25 11.401 3.038 0.497 1.00 0.00 C ATOM 368 C ALA A 25 11.895 2.444 -0.814 1.00 0.00 C ATOM 369 O ALA A 25 12.948 1.809 -0.868 1.00 0.00 O ATOM 370 CB ALA A 25 10.359 2.130 1.135 1.00 0.00 C ATOM 0 H ALA A 25 9.866 4.463 0.520 1.00 0.00 H new ATOM 0 HA ALA A 25 12.243 3.124 1.183 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.790 1.143 1.302 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.042 2.553 2.088 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.498 2.043 0.473 1.00 0.00 H new ATOM 376 N GLN A 26 11.115 2.660 -1.870 1.00 0.00 N ATOM 377 CA GLN A 26 11.458 2.166 -3.196 1.00 0.00 C ATOM 378 C GLN A 26 12.776 2.767 -3.670 1.00 0.00 C ATOM 379 O GLN A 26 13.621 2.074 -4.230 1.00 0.00 O ATOM 380 CB GLN A 26 10.343 2.499 -4.189 1.00 0.00 C ATOM 381 CG GLN A 26 9.090 1.662 -3.989 1.00 0.00 C ATOM 382 CD GLN A 26 8.071 1.848 -5.099 1.00 0.00 C ATOM 383 OE1 GLN A 26 8.034 3.041 -5.683 1.00 0.00 O flip ATOM 384 NE2 GLN A 26 7.321 0.928 -5.426 1.00 0.00 N flip ATOM 0 H GLN A 26 10.237 3.177 -1.830 1.00 0.00 H new ATOM 0 HA GLN A 26 11.571 1.083 -3.140 1.00 0.00 H new ATOM 0 HB2 GLN A 26 10.086 3.554 -4.095 1.00 0.00 H new ATOM 0 HB3 GLN A 26 10.713 2.350 -5.203 1.00 0.00 H new ATOM 0 HG2 GLN A 26 9.368 0.610 -3.931 1.00 0.00 H new ATOM 0 HG3 GLN A 26 8.632 1.924 -3.035 1.00 0.00 H new ATOM 0 HE21 GLN A 26 7.382 0.027 -4.952 1.00 0.00 H new ATOM 0 HE22 GLN A 26 6.638 1.067 -6.171 1.00 0.00 H new ATOM 393 N GLU A 27 12.936 4.068 -3.471 1.00 0.00 N ATOM 394 CA GLU A 27 14.161 4.744 -3.871 1.00 0.00 C ATOM 395 C GLU A 27 15.339 4.286 -3.015 1.00 0.00 C ATOM 396 O GLU A 27 16.482 4.267 -3.473 1.00 0.00 O ATOM 397 CB GLU A 27 13.996 6.258 -3.770 1.00 0.00 C ATOM 398 CG GLU A 27 12.779 6.789 -4.510 1.00 0.00 C ATOM 399 CD GLU A 27 12.595 8.284 -4.333 1.00 0.00 C ATOM 400 OE1 GLU A 27 13.215 9.054 -5.096 1.00 0.00 O ATOM 401 OE2 GLU A 27 11.829 8.685 -3.431 1.00 0.00 O ATOM 0 H GLU A 27 12.238 4.673 -3.038 1.00 0.00 H new ATOM 0 HA GLU A 27 14.366 4.482 -4.909 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.922 6.538 -2.719 1.00 0.00 H new ATOM 0 HB3 GLU A 27 14.890 6.740 -4.166 1.00 0.00 H new ATOM 0 HG2 GLU A 27 12.876 6.562 -5.572 1.00 0.00 H new ATOM 0 HG3 GLU A 27 11.888 6.272 -4.154 1.00 0.00 H new ATOM 408 N LYS A 28 15.049 3.915 -1.769 1.00 0.00 N ATOM 409 CA LYS A 28 16.076 3.468 -0.837 1.00 0.00 C ATOM 410 C LYS A 28 16.609 2.084 -1.195 1.00 0.00 C ATOM 411 O LYS A 28 17.816 1.849 -1.147 1.00 0.00 O ATOM 412 CB LYS A 28 15.522 3.461 0.587 1.00 0.00 C ATOM 413 CG LYS A 28 16.532 3.010 1.626 1.00 0.00 C ATOM 414 CD LYS A 28 16.398 1.525 1.930 1.00 0.00 C ATOM 415 CE LYS A 28 17.472 1.054 2.897 1.00 0.00 C ATOM 416 NZ LYS A 28 17.425 1.797 4.186 1.00 0.00 N ATOM 0 H LYS A 28 14.105 3.916 -1.383 1.00 0.00 H new ATOM 0 HA LYS A 28 16.908 4.169 -0.904 1.00 0.00 H new ATOM 0 HB2 LYS A 28 15.176 4.463 0.839 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.653 2.804 0.627 1.00 0.00 H new ATOM 0 HG2 LYS A 28 17.540 3.219 1.269 1.00 0.00 H new ATOM 0 HG3 LYS A 28 16.393 3.584 2.542 1.00 0.00 H new ATOM 0 HD2 LYS A 28 15.413 1.327 2.354 1.00 0.00 H new ATOM 0 HD3 LYS A 28 16.467 0.955 1.003 1.00 0.00 H new ATOM 0 HE2 LYS A 28 17.346 -0.012 3.088 1.00 0.00 H new ATOM 0 HE3 LYS A 28 18.453 1.182 2.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 18.041 1.328 4.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.752 2.773 4.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 16.448 1.810 4.544 1.00 0.00 H new ATOM 430 N VAL A 29 15.714 1.164 -1.546 1.00 0.00 N ATOM 431 CA VAL A 29 16.124 -0.190 -1.899 1.00 0.00 C ATOM 432 C VAL A 29 17.087 -0.172 -3.077 1.00 0.00 C ATOM 433 O VAL A 29 17.969 -1.024 -3.179 1.00 0.00 O ATOM 434 CB VAL A 29 14.924 -1.103 -2.220 1.00 0.00 C ATOM 435 CG1 VAL A 29 14.073 -1.319 -0.978 1.00 0.00 C ATOM 436 CG2 VAL A 29 14.087 -0.526 -3.345 1.00 0.00 C ATOM 0 H VAL A 29 14.709 1.330 -1.593 1.00 0.00 H new ATOM 0 HA VAL A 29 16.628 -0.601 -1.024 1.00 0.00 H new ATOM 0 HB VAL A 29 15.311 -2.068 -2.548 1.00 0.00 H new ATOM 0 HG11 VAL A 29 13.230 -1.966 -1.222 1.00 0.00 H new ATOM 0 HG12 VAL A 29 14.676 -1.787 -0.200 1.00 0.00 H new ATOM 0 HG13 VAL A 29 13.702 -0.359 -0.620 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.247 -1.190 -3.551 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.711 0.455 -3.053 1.00 0.00 H new ATOM 0 HG23 VAL A 29 14.700 -0.427 -4.241 1.00 0.00 H new ATOM 446 N LEU A 30 16.912 0.800 -3.969 1.00 0.00 N ATOM 447 CA LEU A 30 17.787 0.926 -5.128 1.00 0.00 C ATOM 448 C LEU A 30 19.233 1.089 -4.672 1.00 0.00 C ATOM 449 O LEU A 30 20.164 0.666 -5.355 1.00 0.00 O ATOM 450 CB LEU A 30 17.383 2.133 -5.981 1.00 0.00 C ATOM 451 CG LEU A 30 15.915 2.178 -6.407 1.00 0.00 C ATOM 452 CD1 LEU A 30 15.558 3.560 -6.937 1.00 0.00 C ATOM 453 CD2 LEU A 30 15.627 1.114 -7.454 1.00 0.00 C ATOM 0 H LEU A 30 16.178 1.506 -3.911 1.00 0.00 H new ATOM 0 HA LEU A 30 17.693 0.022 -5.729 1.00 0.00 H new ATOM 0 HB2 LEU A 30 17.609 3.042 -5.423 1.00 0.00 H new ATOM 0 HB3 LEU A 30 18.004 2.146 -6.877 1.00 0.00 H new ATOM 0 HG LEU A 30 15.297 1.972 -5.533 1.00 0.00 H new ATOM 0 HD11 LEU A 30 14.510 3.575 -7.236 1.00 0.00 H new ATOM 0 HD12 LEU A 30 15.724 4.303 -6.157 1.00 0.00 H new ATOM 0 HD13 LEU A 30 16.184 3.792 -7.798 1.00 0.00 H new ATOM 0 HD21 LEU A 30 14.577 1.163 -7.743 1.00 0.00 H new ATOM 0 HD22 LEU A 30 16.253 1.286 -8.329 1.00 0.00 H new ATOM 0 HD23 LEU A 30 15.844 0.129 -7.041 1.00 0.00 H new ATOM 465 N GLN A 31 19.406 1.710 -3.509 1.00 0.00 N ATOM 466 CA GLN A 31 20.733 1.933 -2.944 1.00 0.00 C ATOM 467 C GLN A 31 21.443 0.607 -2.694 1.00 0.00 C ATOM 468 O GLN A 31 22.668 0.519 -2.792 1.00 0.00 O ATOM 469 CB GLN A 31 20.624 2.727 -1.639 1.00 0.00 C ATOM 470 CG GLN A 31 20.091 4.138 -1.827 1.00 0.00 C ATOM 471 CD GLN A 31 19.698 4.794 -0.517 1.00 0.00 C ATOM 472 OE1 GLN A 31 18.793 5.629 -0.476 1.00 0.00 O ATOM 473 NE2 GLN A 31 20.376 4.422 0.562 1.00 0.00 N ATOM 0 H GLN A 31 18.641 2.069 -2.938 1.00 0.00 H new ATOM 0 HA GLN A 31 21.320 2.507 -3.661 1.00 0.00 H new ATOM 0 HB2 GLN A 31 19.972 2.190 -0.950 1.00 0.00 H new ATOM 0 HB3 GLN A 31 21.607 2.778 -1.172 1.00 0.00 H new ATOM 0 HG2 GLN A 31 20.850 4.746 -2.320 1.00 0.00 H new ATOM 0 HG3 GLN A 31 19.225 4.110 -2.489 1.00 0.00 H new ATOM 0 HE21 GLN A 31 21.118 3.727 0.483 1.00 0.00 H new ATOM 0 HE22 GLN A 31 20.155 4.831 1.470 1.00 0.00 H new ATOM 482 N LYS A 32 20.665 -0.420 -2.368 1.00 0.00 N ATOM 483 CA LYS A 32 21.215 -1.746 -2.108 1.00 0.00 C ATOM 484 C LYS A 32 21.567 -2.453 -3.414 1.00 0.00 C ATOM 485 O LYS A 32 22.622 -3.076 -3.528 1.00 0.00 O ATOM 486 CB LYS A 32 20.215 -2.587 -1.310 1.00 0.00 C ATOM 487 CG LYS A 32 19.961 -2.066 0.095 1.00 0.00 C ATOM 488 CD LYS A 32 21.205 -2.166 0.964 1.00 0.00 C ATOM 489 CE LYS A 32 20.935 -1.691 2.382 1.00 0.00 C ATOM 490 NZ LYS A 32 19.889 -2.511 3.052 1.00 0.00 N ATOM 0 H LYS A 32 19.651 -0.360 -2.277 1.00 0.00 H new ATOM 0 HA LYS A 32 22.127 -1.628 -1.523 1.00 0.00 H new ATOM 0 HB2 LYS A 32 19.270 -2.622 -1.851 1.00 0.00 H new ATOM 0 HB3 LYS A 32 20.584 -3.611 -1.247 1.00 0.00 H new ATOM 0 HG2 LYS A 32 19.634 -1.027 0.045 1.00 0.00 H new ATOM 0 HG3 LYS A 32 19.150 -2.633 0.553 1.00 0.00 H new ATOM 0 HD2 LYS A 32 21.553 -3.199 0.985 1.00 0.00 H new ATOM 0 HD3 LYS A 32 22.005 -1.569 0.526 1.00 0.00 H new ATOM 0 HE2 LYS A 32 21.857 -1.735 2.961 1.00 0.00 H new ATOM 0 HE3 LYS A 32 20.621 -0.648 2.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 19.921 -2.344 4.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 18.952 -2.244 2.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 20.062 -3.518 2.860 1.00 0.00 H new ATOM 504 N LEU A 33 20.674 -2.350 -4.394 1.00 0.00 N ATOM 505 CA LEU A 33 20.886 -2.979 -5.693 1.00 0.00 C ATOM 506 C LEU A 33 21.806 -2.129 -6.562 1.00 0.00 C ATOM 507 O LEU A 33 22.962 -2.483 -6.797 1.00 0.00 O ATOM 508 CB LEU A 33 19.548 -3.180 -6.410 1.00 0.00 C ATOM 509 CG LEU A 33 18.412 -3.716 -5.539 1.00 0.00 C ATOM 510 CD1 LEU A 33 17.128 -3.825 -6.347 1.00 0.00 C ATOM 511 CD2 LEU A 33 18.783 -5.065 -4.941 1.00 0.00 C ATOM 0 H LEU A 33 19.796 -1.837 -4.313 1.00 0.00 H new ATOM 0 HA LEU A 33 21.356 -3.948 -5.526 1.00 0.00 H new ATOM 0 HB2 LEU A 33 19.237 -2.227 -6.837 1.00 0.00 H new ATOM 0 HB3 LEU A 33 19.701 -3.867 -7.242 1.00 0.00 H new ATOM 0 HG LEU A 33 18.247 -3.014 -4.721 1.00 0.00 H new ATOM 0 HD11 LEU A 33 16.330 -4.208 -5.712 1.00 0.00 H new ATOM 0 HD12 LEU A 33 16.851 -2.841 -6.724 1.00 0.00 H new ATOM 0 HD13 LEU A 33 17.282 -4.504 -7.185 1.00 0.00 H new ATOM 0 HD21 LEU A 33 17.961 -5.428 -4.325 1.00 0.00 H new ATOM 0 HD22 LEU A 33 18.978 -5.777 -5.743 1.00 0.00 H new ATOM 0 HD23 LEU A 33 19.677 -4.957 -4.326 1.00 0.00 H new ATOM 523 N TYR A 34 21.281 -1.005 -7.034 1.00 0.00 N ATOM 524 CA TYR A 34 22.041 -0.094 -7.879 1.00 0.00 C ATOM 525 C TYR A 34 23.180 0.553 -7.095 1.00 0.00 C ATOM 526 O TYR A 34 22.940 1.603 -6.460 1.00 0.00 O ATOM 527 CB TYR A 34 21.120 0.985 -8.450 1.00 0.00 C ATOM 528 CG TYR A 34 20.009 0.434 -9.318 1.00 0.00 C ATOM 529 CD1 TYR A 34 18.818 -0.019 -8.757 1.00 0.00 C ATOM 530 CD2 TYR A 34 20.153 0.364 -10.697 1.00 0.00 C ATOM 531 CE1 TYR A 34 17.806 -0.523 -9.552 1.00 0.00 C ATOM 532 CE2 TYR A 34 19.145 -0.137 -11.497 1.00 0.00 C ATOM 533 CZ TYR A 34 17.973 -0.580 -10.919 1.00 0.00 C ATOM 534 OH TYR A 34 16.966 -1.081 -11.713 1.00 0.00 O ATOM 535 OXT TYR A 34 24.303 0.006 -7.123 1.00 0.00 O ATOM 0 H TYR A 34 20.326 -0.702 -6.844 1.00 0.00 H new ATOM 0 HA TYR A 34 22.472 -0.668 -8.699 1.00 0.00 H new ATOM 0 HB2 TYR A 34 20.681 1.549 -7.627 1.00 0.00 H new ATOM 0 HB3 TYR A 34 21.714 1.686 -9.036 1.00 0.00 H new ATOM 0 HD1 TYR A 34 18.683 0.024 -7.686 1.00 0.00 H new ATOM 0 HD2 TYR A 34 21.070 0.708 -11.152 1.00 0.00 H new ATOM 0 HE1 TYR A 34 16.887 -0.871 -9.104 1.00 0.00 H new ATOM 0 HE2 TYR A 34 19.273 -0.182 -12.568 1.00 0.00 H new ATOM 0 HH TYR A 34 17.244 -1.050 -12.652 1.00 0.00 H new