USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 329 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 12 THR OG1 : rot 180:sc= 0.147 USER MOD Single : A 16 HIS : no HD1:sc= -0.0267 X(o=-0.027,f=-0.0019) USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 2.34 (180deg=2.26) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0297) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -156:sc= 1.28 (180deg=1.24) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -3.33! C(o=-3.3!,f=-3.4!) USER MOD Single : A 47 SER OG : rot 180:sc= 0.00445 USER MOD Single : A 48 HIS : no HD1:sc= -0.0317 X(o=-0.032,f=-0.2) USER MOD Single : A 50 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 184 N THR A 12 29.404 42.514 36.122 1.00 0.00 N ATOM 185 CA THR A 12 27.985 42.905 36.246 1.00 0.00 C ATOM 186 C THR A 12 27.077 41.847 35.611 1.00 0.00 C ATOM 187 O THR A 12 27.570 40.962 34.901 1.00 0.00 O ATOM 188 CB THR A 12 27.715 44.290 35.620 1.00 0.00 C ATOM 189 OG1 THR A 12 27.547 44.194 34.223 1.00 0.00 O ATOM 190 CG2 THR A 12 28.841 45.301 35.846 1.00 0.00 C ATOM 0 HA THR A 12 27.758 42.973 37.310 1.00 0.00 H new ATOM 0 HB THR A 12 26.811 44.638 36.119 1.00 0.00 H new ATOM 0 HG1 THR A 12 27.376 45.085 33.852 1.00 0.00 H new ATOM 0 HG21 THR A 12 28.578 46.249 35.377 1.00 0.00 H new ATOM 0 HG22 THR A 12 28.985 45.453 36.916 1.00 0.00 H new ATOM 0 HG23 THR A 12 29.764 44.922 35.406 1.00 0.00 H new ATOM 198 N ASP A 13 25.758 41.893 35.831 1.00 0.00 N ATOM 199 CA ASP A 13 24.828 40.951 35.183 1.00 0.00 C ATOM 200 C ASP A 13 24.770 41.135 33.656 1.00 0.00 C ATOM 201 O ASP A 13 24.880 40.160 32.912 1.00 0.00 O ATOM 202 CB ASP A 13 23.422 41.069 35.788 1.00 0.00 C ATOM 203 CG ASP A 13 22.495 40.014 35.180 1.00 0.00 C ATOM 204 OD1 ASP A 13 22.496 38.863 35.681 1.00 0.00 O ATOM 205 OD2 ASP A 13 21.801 40.309 34.179 1.00 0.00 O1- ATOM 0 H ASP A 13 25.309 42.568 36.450 1.00 0.00 H new ATOM 0 HA ASP A 13 25.215 39.950 35.373 1.00 0.00 H new ATOM 0 HB2 ASP A 13 23.471 40.940 36.869 1.00 0.00 H new ATOM 0 HB3 ASP A 13 23.021 42.066 35.603 1.00 0.00 H new ATOM 210 N ALA A 14 24.671 42.381 33.182 1.00 0.00 N ATOM 211 CA ALA A 14 24.672 42.685 31.753 1.00 0.00 C ATOM 212 C ALA A 14 26.035 42.419 31.093 1.00 0.00 C ATOM 213 O ALA A 14 26.114 42.289 29.871 1.00 0.00 O ATOM 214 CB ALA A 14 24.234 44.141 31.553 1.00 0.00 C ATOM 0 H ALA A 14 24.588 43.204 33.779 1.00 0.00 H new ATOM 0 HA ALA A 14 23.966 42.016 31.261 1.00 0.00 H new ATOM 0 HB1 ALA A 14 24.232 44.377 30.489 1.00 0.00 H new ATOM 0 HB2 ALA A 14 23.231 44.278 31.957 1.00 0.00 H new ATOM 0 HB3 ALA A 14 24.928 44.804 32.070 1.00 0.00 H new ATOM 220 N GLU A 15 27.126 42.325 31.862 1.00 0.00 N ATOM 221 CA GLU A 15 28.423 41.902 31.344 1.00 0.00 C ATOM 222 C GLU A 15 28.525 40.367 31.314 1.00 0.00 C ATOM 223 O GLU A 15 29.007 39.807 30.327 1.00 0.00 O ATOM 224 CB GLU A 15 29.544 42.585 32.140 1.00 0.00 C ATOM 225 CG GLU A 15 30.867 42.639 31.369 1.00 0.00 C ATOM 226 CD GLU A 15 30.937 43.865 30.445 1.00 0.00 C ATOM 227 OE1 GLU A 15 31.820 44.731 30.653 1.00 0.00 O ATOM 228 OE2 GLU A 15 30.117 43.977 29.499 1.00 0.00 O1- ATOM 0 H GLU A 15 27.130 42.541 32.859 1.00 0.00 H new ATOM 0 HA GLU A 15 28.535 42.221 30.308 1.00 0.00 H new ATOM 0 HB2 GLU A 15 29.236 43.599 32.397 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.696 42.051 33.078 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.698 42.667 32.074 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.981 41.731 30.777 1.00 0.00 H new ATOM 235 N HIS A 16 28.002 39.658 32.328 1.00 0.00 N ATOM 236 CA HIS A 16 27.936 38.187 32.313 1.00 0.00 C ATOM 237 C HIS A 16 27.170 37.674 31.090 1.00 0.00 C ATOM 238 O HIS A 16 27.651 36.785 30.387 1.00 0.00 O ATOM 239 CB HIS A 16 27.363 37.623 33.633 1.00 0.00 C ATOM 240 CG HIS A 16 26.266 36.586 33.494 1.00 0.00 C ATOM 241 ND1 HIS A 16 24.903 36.898 33.436 1.00 0.00 N ATOM 242 CD2 HIS A 16 26.409 35.233 33.334 1.00 0.00 C ATOM 243 CE1 HIS A 16 24.265 35.736 33.231 1.00 0.00 C ATOM 244 NE2 HIS A 16 25.143 34.724 33.182 1.00 0.00 N ATOM 0 H HIS A 16 27.617 40.082 33.172 1.00 0.00 H new ATOM 0 HA HIS A 16 28.958 37.817 32.232 1.00 0.00 H new ATOM 0 HB2 HIS A 16 28.182 37.182 34.202 1.00 0.00 H new ATOM 0 HB3 HIS A 16 26.977 38.455 34.222 1.00 0.00 H new ATOM 0 HD2 HIS A 16 27.335 34.677 33.329 1.00 0.00 H new ATOM 0 HE1 HIS A 16 23.196 35.631 33.121 1.00 0.00 H new ATOM 0 HE2 HIS A 16 24.909 33.740 33.053 1.00 0.00 H new ATOM 252 N ALA A 17 26.059 38.340 30.772 1.00 0.00 N ATOM 253 CA ALA A 17 25.242 38.117 29.586 1.00 0.00 C ATOM 254 C ALA A 17 25.984 38.275 28.240 1.00 0.00 C ATOM 255 O ALA A 17 25.421 37.922 27.199 1.00 0.00 O ATOM 256 CB ALA A 17 24.070 39.093 29.683 1.00 0.00 C ATOM 0 H ALA A 17 25.690 39.084 31.364 1.00 0.00 H new ATOM 0 HA ALA A 17 24.923 37.075 29.579 1.00 0.00 H new ATOM 0 HB1 ALA A 17 23.421 38.970 28.816 1.00 0.00 H new ATOM 0 HB2 ALA A 17 23.503 38.892 30.592 1.00 0.00 H new ATOM 0 HB3 ALA A 17 24.449 40.115 29.710 1.00 0.00 H new ATOM 262 N LYS A 18 27.224 38.786 28.223 1.00 0.00 N ATOM 263 CA LYS A 18 28.114 38.787 27.063 1.00 0.00 C ATOM 264 C LYS A 18 29.170 37.662 27.134 1.00 0.00 C ATOM 265 O LYS A 18 29.500 37.070 26.111 1.00 0.00 O ATOM 266 CB LYS A 18 28.742 40.159 26.991 1.00 0.00 C ATOM 267 CG LYS A 18 27.716 41.283 26.802 1.00 0.00 C ATOM 268 CD LYS A 18 28.554 42.542 26.708 1.00 0.00 C ATOM 269 CE LYS A 18 27.766 43.845 26.890 1.00 0.00 C ATOM 270 NZ LYS A 18 27.537 44.135 28.325 1.00 0.00 N1+ ATOM 0 H LYS A 18 27.644 39.222 29.044 1.00 0.00 H new ATOM 0 HA LYS A 18 27.550 38.581 26.153 1.00 0.00 H new ATOM 0 HB2 LYS A 18 29.307 40.341 27.905 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.454 40.183 26.166 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.122 41.132 25.901 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.019 41.330 27.639 1.00 0.00 H new ATOM 0 HD2 LYS A 18 29.339 42.498 27.463 1.00 0.00 H new ATOM 0 HD3 LYS A 18 29.047 42.563 25.736 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.311 44.670 26.432 1.00 0.00 H new ATOM 0 HE3 LYS A 18 26.809 43.770 26.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 27.139 45.091 28.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 26.871 43.439 28.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 28.439 44.079 28.839 1.00 0.00 H new ATOM 284 N PHE A 19 29.682 37.303 28.321 1.00 0.00 N ATOM 285 CA PHE A 19 30.689 36.227 28.472 1.00 0.00 C ATOM 286 C PHE A 19 30.131 34.898 27.968 1.00 0.00 C ATOM 287 O PHE A 19 30.813 34.151 27.266 1.00 0.00 O ATOM 288 CB PHE A 19 31.217 36.137 29.929 1.00 0.00 C ATOM 289 CG PHE A 19 30.868 34.920 30.792 1.00 0.00 C ATOM 290 CD1 PHE A 19 30.220 35.091 32.031 1.00 0.00 C ATOM 291 CD2 PHE A 19 31.261 33.614 30.426 1.00 0.00 C ATOM 292 CE1 PHE A 19 29.891 33.987 32.834 1.00 0.00 C ATOM 293 CE2 PHE A 19 30.883 32.507 31.196 1.00 0.00 C ATOM 294 CZ PHE A 19 30.175 32.690 32.387 1.00 0.00 C ATOM 0 H PHE A 19 29.416 37.744 29.202 1.00 0.00 H new ATOM 0 HA PHE A 19 31.551 36.474 27.853 1.00 0.00 H new ATOM 0 HB2 PHE A 19 32.304 36.204 29.885 1.00 0.00 H new ATOM 0 HB3 PHE A 19 30.864 37.022 30.458 1.00 0.00 H new ATOM 0 HD1 PHE A 19 29.972 36.087 32.369 1.00 0.00 H new ATOM 0 HD2 PHE A 19 31.861 33.467 29.540 1.00 0.00 H new ATOM 0 HE1 PHE A 19 29.420 34.137 33.794 1.00 0.00 H new ATOM 0 HE2 PHE A 19 31.139 31.510 30.869 1.00 0.00 H new ATOM 0 HZ PHE A 19 29.848 31.835 32.960 1.00 0.00 H new ATOM 304 N VAL A 20 28.855 34.668 28.275 1.00 0.00 N ATOM 305 CA VAL A 20 28.107 33.453 27.903 1.00 0.00 C ATOM 306 C VAL A 20 27.907 33.296 26.386 1.00 0.00 C ATOM 307 O VAL A 20 27.557 32.212 25.916 1.00 0.00 O ATOM 308 CB VAL A 20 26.761 33.366 28.644 1.00 0.00 C ATOM 309 CG1 VAL A 20 26.961 33.275 30.162 1.00 0.00 C ATOM 310 CG2 VAL A 20 25.817 34.527 28.308 1.00 0.00 C ATOM 0 H VAL A 20 28.292 35.335 28.803 1.00 0.00 H new ATOM 0 HA VAL A 20 28.731 32.618 28.220 1.00 0.00 H new ATOM 0 HB VAL A 20 26.288 32.449 28.293 1.00 0.00 H new ATOM 0 HG11 VAL A 20 25.990 33.215 30.654 1.00 0.00 H new ATOM 0 HG12 VAL A 20 27.544 32.385 30.400 1.00 0.00 H new ATOM 0 HG13 VAL A 20 27.491 34.160 30.513 1.00 0.00 H new ATOM 0 HG21 VAL A 20 24.885 34.410 28.861 1.00 0.00 H new ATOM 0 HG22 VAL A 20 26.287 35.470 28.585 1.00 0.00 H new ATOM 0 HG23 VAL A 20 25.607 34.527 27.238 1.00 0.00 H new ATOM 320 N GLU A 21 28.151 34.350 25.604 1.00 0.00 N ATOM 321 CA GLU A 21 28.122 34.346 24.139 1.00 0.00 C ATOM 322 C GLU A 21 29.459 33.909 23.558 1.00 0.00 C ATOM 323 O GLU A 21 29.487 33.004 22.730 1.00 0.00 O ATOM 324 CB GLU A 21 27.782 35.736 23.565 1.00 0.00 C ATOM 325 CG GLU A 21 26.713 36.527 24.319 1.00 0.00 C ATOM 326 CD GLU A 21 25.289 35.985 24.119 1.00 0.00 C ATOM 327 OE1 GLU A 21 25.051 34.750 24.153 1.00 0.00 O ATOM 328 OE2 GLU A 21 24.361 36.797 23.901 1.00 0.00 O1- ATOM 0 H GLU A 21 28.383 35.266 25.989 1.00 0.00 H new ATOM 0 HA GLU A 21 27.344 33.637 23.857 1.00 0.00 H new ATOM 0 HB2 GLU A 21 28.695 36.330 23.539 1.00 0.00 H new ATOM 0 HB3 GLU A 21 27.454 35.611 22.533 1.00 0.00 H new ATOM 0 HG2 GLU A 21 26.950 36.518 25.383 1.00 0.00 H new ATOM 0 HG3 GLU A 21 26.746 37.567 23.994 1.00 0.00 H new ATOM 335 N GLY A 22 30.577 34.472 24.038 1.00 0.00 N ATOM 336 CA GLY A 22 31.917 34.082 23.600 1.00 0.00 C ATOM 337 C GLY A 22 32.200 32.584 23.751 1.00 0.00 C ATOM 338 O GLY A 22 33.046 32.054 23.032 1.00 0.00 O ATOM 0 H GLY A 22 30.573 35.211 24.741 1.00 0.00 H new ATOM 0 HA2 GLY A 22 32.045 34.364 22.555 1.00 0.00 H new ATOM 0 HA3 GLY A 22 32.655 34.642 24.174 1.00 0.00 H new ATOM 342 N LEU A 23 31.447 31.865 24.592 1.00 0.00 N ATOM 343 CA LEU A 23 31.548 30.401 24.671 1.00 0.00 C ATOM 344 C LEU A 23 31.183 29.746 23.322 1.00 0.00 C ATOM 345 O LEU A 23 31.880 28.841 22.865 1.00 0.00 O ATOM 346 CB LEU A 23 30.705 29.826 25.836 1.00 0.00 C ATOM 347 CG LEU A 23 30.628 30.670 27.120 1.00 0.00 C ATOM 348 CD1 LEU A 23 29.882 29.946 28.239 1.00 0.00 C ATOM 349 CD2 LEU A 23 32.017 30.994 27.638 1.00 0.00 C ATOM 0 H LEU A 23 30.761 32.272 25.228 1.00 0.00 H new ATOM 0 HA LEU A 23 32.588 30.156 24.886 1.00 0.00 H new ATOM 0 HB2 LEU A 23 29.690 29.666 25.474 1.00 0.00 H new ATOM 0 HB3 LEU A 23 31.109 28.848 26.096 1.00 0.00 H new ATOM 0 HG LEU A 23 30.092 31.580 26.851 1.00 0.00 H new ATOM 0 HD11 LEU A 23 29.852 30.579 29.126 1.00 0.00 H new ATOM 0 HD12 LEU A 23 28.864 29.727 27.915 1.00 0.00 H new ATOM 0 HD13 LEU A 23 30.396 29.014 28.476 1.00 0.00 H new ATOM 0 HD21 LEU A 23 31.936 31.591 28.546 1.00 0.00 H new ATOM 0 HD22 LEU A 23 32.548 30.068 27.859 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.565 31.556 26.882 1.00 0.00 H new ATOM 361 N ALA A 24 30.153 30.248 22.638 1.00 0.00 N ATOM 362 CA ALA A 24 29.710 29.800 21.316 1.00 0.00 C ATOM 363 C ALA A 24 30.627 30.260 20.159 1.00 0.00 C ATOM 364 O ALA A 24 30.655 29.622 19.101 1.00 0.00 O ATOM 365 CB ALA A 24 28.282 30.331 21.125 1.00 0.00 C ATOM 0 H ALA A 24 29.581 31.009 23.005 1.00 0.00 H new ATOM 0 HA ALA A 24 29.750 28.711 21.281 1.00 0.00 H new ATOM 0 HB1 ALA A 24 27.906 30.022 20.150 1.00 0.00 H new ATOM 0 HB2 ALA A 24 27.637 29.929 21.906 1.00 0.00 H new ATOM 0 HB3 ALA A 24 28.288 31.419 21.183 1.00 0.00 H new ATOM 371 N LEU A 25 31.368 31.360 20.341 1.00 0.00 N ATOM 372 CA LEU A 25 32.253 31.962 19.325 1.00 0.00 C ATOM 373 C LEU A 25 33.652 31.332 19.344 1.00 0.00 C ATOM 374 O LEU A 25 34.158 30.833 18.337 1.00 0.00 O ATOM 375 CB LEU A 25 32.368 33.489 19.558 1.00 0.00 C ATOM 376 CG LEU A 25 31.044 34.220 19.819 1.00 0.00 C ATOM 377 CD1 LEU A 25 31.272 35.718 20.028 1.00 0.00 C ATOM 378 CD2 LEU A 25 30.042 34.032 18.686 1.00 0.00 C ATOM 0 H LEU A 25 31.372 31.873 21.222 1.00 0.00 H new ATOM 0 HA LEU A 25 31.810 31.770 18.348 1.00 0.00 H new ATOM 0 HB2 LEU A 25 33.031 33.660 20.406 1.00 0.00 H new ATOM 0 HB3 LEU A 25 32.844 33.937 18.686 1.00 0.00 H new ATOM 0 HG LEU A 25 30.631 33.777 20.725 1.00 0.00 H new ATOM 0 HD11 LEU A 25 30.316 36.209 20.211 1.00 0.00 H new ATOM 0 HD12 LEU A 25 31.928 35.870 20.885 1.00 0.00 H new ATOM 0 HD13 LEU A 25 31.734 36.143 19.137 1.00 0.00 H new ATOM 0 HD21 LEU A 25 29.123 34.569 18.920 1.00 0.00 H new ATOM 0 HD22 LEU A 25 30.463 34.421 17.759 1.00 0.00 H new ATOM 0 HD23 LEU A 25 29.822 32.971 18.567 1.00 0.00 H new ATOM 390 N PHE A 26 34.270 31.361 20.520 1.00 0.00 N ATOM 391 CA PHE A 26 35.670 30.995 20.753 1.00 0.00 C ATOM 392 C PHE A 26 35.860 29.558 21.238 1.00 0.00 C ATOM 393 O PHE A 26 36.925 28.973 21.030 1.00 0.00 O ATOM 394 CB PHE A 26 36.236 31.951 21.803 1.00 0.00 C ATOM 395 CG PHE A 26 35.849 33.403 21.601 1.00 0.00 C ATOM 396 CD1 PHE A 26 36.117 34.056 20.383 1.00 0.00 C ATOM 397 CD2 PHE A 26 35.221 34.101 22.646 1.00 0.00 C ATOM 398 CE1 PHE A 26 35.792 35.414 20.240 1.00 0.00 C ATOM 399 CE2 PHE A 26 34.846 35.446 22.481 1.00 0.00 C ATOM 400 CZ PHE A 26 35.141 36.099 21.278 1.00 0.00 C ATOM 0 H PHE A 26 33.793 31.651 21.374 1.00 0.00 H new ATOM 0 HA PHE A 26 36.190 31.068 19.798 1.00 0.00 H new ATOM 0 HB2 PHE A 26 35.897 31.631 22.788 1.00 0.00 H new ATOM 0 HB3 PHE A 26 37.323 31.873 21.799 1.00 0.00 H new ATOM 0 HD1 PHE A 26 36.569 33.516 19.564 1.00 0.00 H new ATOM 0 HD2 PHE A 26 35.025 33.601 23.583 1.00 0.00 H new ATOM 0 HE1 PHE A 26 36.044 35.934 19.328 1.00 0.00 H new ATOM 0 HE2 PHE A 26 34.335 35.971 23.275 1.00 0.00 H new ATOM 0 HZ PHE A 26 34.866 37.135 21.148 1.00 0.00 H new ATOM 410 N HIS A 27 34.821 28.995 21.866 1.00 0.00 N ATOM 411 CA HIS A 27 34.789 27.621 22.386 1.00 0.00 C ATOM 412 C HIS A 27 35.871 27.334 23.442 1.00 0.00 C ATOM 413 O HIS A 27 36.952 26.833 23.124 1.00 0.00 O ATOM 414 CB HIS A 27 34.794 26.645 21.197 1.00 0.00 C ATOM 415 CG HIS A 27 34.184 25.310 21.516 1.00 0.00 C ATOM 416 ND1 HIS A 27 32.899 24.917 21.139 1.00 0.00 N ATOM 417 CD2 HIS A 27 34.781 24.297 22.200 1.00 0.00 C ATOM 418 CE1 HIS A 27 32.752 23.664 21.608 1.00 0.00 C ATOM 419 NE2 HIS A 27 33.867 23.270 22.247 1.00 0.00 N ATOM 0 H HIS A 27 33.950 29.499 22.032 1.00 0.00 H new ATOM 0 HA HIS A 27 33.865 27.476 22.945 1.00 0.00 H new ATOM 0 HB2 HIS A 27 34.251 27.095 20.366 1.00 0.00 H new ATOM 0 HB3 HIS A 27 35.821 26.496 20.864 1.00 0.00 H new ATOM 0 HD2 HIS A 27 35.775 24.299 22.622 1.00 0.00 H new ATOM 0 HE1 HIS A 27 31.864 23.061 21.488 1.00 0.00 H new ATOM 0 HE2 HIS A 27 34.011 22.363 22.691 1.00 0.00 H new ATOM 427 N LYS A 28 35.561 27.658 24.708 1.00 0.00 N ATOM 428 CA LYS A 28 36.386 27.360 25.902 1.00 0.00 C ATOM 429 C LYS A 28 37.797 27.957 25.785 1.00 0.00 C ATOM 430 O LYS A 28 38.795 27.241 25.767 1.00 0.00 O ATOM 431 CB LYS A 28 36.313 25.838 26.190 1.00 0.00 C ATOM 432 CG LYS A 28 36.485 25.410 27.661 1.00 0.00 C ATOM 433 CD LYS A 28 37.917 25.508 28.206 1.00 0.00 C ATOM 434 CE LYS A 28 38.043 24.912 29.618 1.00 0.00 C ATOM 435 NZ LYS A 28 37.898 23.433 29.648 1.00 0.00 N1+ ATOM 0 H LYS A 28 34.700 28.152 24.942 1.00 0.00 H new ATOM 0 HA LYS A 28 35.987 27.857 26.786 1.00 0.00 H new ATOM 0 HB2 LYS A 28 35.350 25.469 25.837 1.00 0.00 H new ATOM 0 HB3 LYS A 28 37.081 25.341 25.597 1.00 0.00 H new ATOM 0 HG2 LYS A 28 35.834 26.027 28.281 1.00 0.00 H new ATOM 0 HG3 LYS A 28 36.143 24.380 27.766 1.00 0.00 H new ATOM 0 HD2 LYS A 28 38.597 24.987 27.532 1.00 0.00 H new ATOM 0 HD3 LYS A 28 38.226 26.553 28.226 1.00 0.00 H new ATOM 0 HE2 LYS A 28 39.013 25.183 30.034 1.00 0.00 H new ATOM 0 HE3 LYS A 28 37.284 25.357 30.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 38.110 23.083 30.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 36.924 23.174 29.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 38.559 23.006 28.968 1.00 0.00 H new ATOM 449 N ASP A 29 37.863 29.279 25.617 1.00 0.00 N ATOM 450 CA ASP A 29 39.078 30.015 25.260 1.00 0.00 C ATOM 451 C ASP A 29 38.954 31.475 25.734 1.00 0.00 C ATOM 452 O ASP A 29 38.480 32.382 25.040 1.00 0.00 O ATOM 453 CB ASP A 29 39.333 29.900 23.740 1.00 0.00 C ATOM 454 CG ASP A 29 40.796 30.124 23.336 1.00 0.00 C ATOM 455 OD1 ASP A 29 41.122 29.918 22.139 1.00 0.00 O ATOM 456 OD2 ASP A 29 41.643 30.419 24.213 1.00 0.00 O1- ATOM 0 H ASP A 29 37.050 29.885 25.729 1.00 0.00 H new ATOM 0 HA ASP A 29 39.944 29.584 25.762 1.00 0.00 H new ATOM 0 HB2 ASP A 29 39.021 28.912 23.403 1.00 0.00 H new ATOM 0 HB3 ASP A 29 38.708 30.626 23.221 1.00 0.00 H new ATOM 461 N TRP A 30 39.306 31.705 26.994 1.00 0.00 N ATOM 462 CA TRP A 30 39.092 32.973 27.689 1.00 0.00 C ATOM 463 C TRP A 30 39.957 34.093 27.091 1.00 0.00 C ATOM 464 O TRP A 30 39.546 35.258 27.072 1.00 0.00 O ATOM 465 CB TRP A 30 39.377 32.783 29.182 1.00 0.00 C ATOM 466 CG TRP A 30 39.012 31.460 29.776 1.00 0.00 C ATOM 467 CD1 TRP A 30 39.784 30.741 30.614 1.00 0.00 C ATOM 468 CD2 TRP A 30 37.802 30.678 29.587 1.00 0.00 C ATOM 469 NE1 TRP A 30 39.118 29.582 30.982 1.00 0.00 N ATOM 470 CE2 TRP A 30 37.893 29.487 30.360 1.00 0.00 C ATOM 471 CE3 TRP A 30 36.659 30.847 28.791 1.00 0.00 C ATOM 472 CZ2 TRP A 30 36.869 28.526 30.365 1.00 0.00 C ATOM 473 CZ3 TRP A 30 35.632 29.897 28.770 1.00 0.00 C ATOM 474 CH2 TRP A 30 35.732 28.741 29.563 1.00 0.00 C ATOM 0 H TRP A 30 39.759 31.000 27.576 1.00 0.00 H new ATOM 0 HA TRP A 30 38.053 33.277 27.561 1.00 0.00 H new ATOM 0 HB2 TRP A 30 40.442 32.948 29.348 1.00 0.00 H new ATOM 0 HB3 TRP A 30 38.845 33.560 29.731 1.00 0.00 H new ATOM 0 HD1 TRP A 30 40.771 31.024 30.948 1.00 0.00 H new ATOM 0 HE1 TRP A 30 39.488 28.888 31.631 1.00 0.00 H new ATOM 0 HE3 TRP A 30 36.570 31.733 28.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 36.952 27.638 30.973 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 34.764 30.052 28.146 1.00 0.00 H new ATOM 0 HH2 TRP A 30 34.933 28.014 29.557 1.00 0.00 H new ATOM 485 N LYS A 31 41.093 33.705 26.486 1.00 0.00 N ATOM 486 CA LYS A 31 41.978 34.533 25.655 1.00 0.00 C ATOM 487 C LYS A 31 41.300 35.181 24.447 1.00 0.00 C ATOM 488 O LYS A 31 41.944 35.964 23.761 1.00 0.00 O ATOM 489 CB LYS A 31 43.165 33.687 25.149 1.00 0.00 C ATOM 490 CG LYS A 31 44.173 33.263 26.221 1.00 0.00 C ATOM 491 CD LYS A 31 44.751 34.453 26.994 1.00 0.00 C ATOM 492 CE LYS A 31 46.216 34.220 27.364 1.00 0.00 C ATOM 493 NZ LYS A 31 46.775 35.399 28.056 1.00 0.00 N1+ ATOM 0 H LYS A 31 41.436 32.748 26.570 1.00 0.00 H new ATOM 0 HA LYS A 31 42.304 35.344 26.306 1.00 0.00 H new ATOM 0 HB2 LYS A 31 42.772 32.791 24.669 1.00 0.00 H new ATOM 0 HB3 LYS A 31 43.693 34.254 24.382 1.00 0.00 H new ATOM 0 HG2 LYS A 31 43.688 32.582 26.920 1.00 0.00 H new ATOM 0 HG3 LYS A 31 44.987 32.711 25.751 1.00 0.00 H new ATOM 0 HD2 LYS A 31 44.666 35.357 26.390 1.00 0.00 H new ATOM 0 HD3 LYS A 31 44.167 34.619 27.900 1.00 0.00 H new ATOM 0 HE2 LYS A 31 46.299 33.343 28.006 1.00 0.00 H new ATOM 0 HE3 LYS A 31 46.795 34.012 26.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 47.770 35.220 28.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 46.715 36.229 27.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 46.234 35.580 28.926 1.00 0.00 H new ATOM 507 N LYS A 32 40.017 34.922 24.194 1.00 0.00 N ATOM 508 CA LYS A 32 39.218 35.633 23.187 1.00 0.00 C ATOM 509 C LYS A 32 37.994 36.313 23.788 1.00 0.00 C ATOM 510 O LYS A 32 37.642 37.401 23.350 1.00 0.00 O ATOM 511 CB LYS A 32 38.815 34.646 22.097 1.00 0.00 C ATOM 512 CG LYS A 32 39.963 34.011 21.301 1.00 0.00 C ATOM 513 CD LYS A 32 40.826 35.001 20.500 1.00 0.00 C ATOM 514 CE LYS A 32 39.989 35.903 19.582 1.00 0.00 C ATOM 515 NZ LYS A 32 40.836 36.828 18.799 1.00 0.00 N1+ ATOM 0 H LYS A 32 39.492 34.201 24.689 1.00 0.00 H new ATOM 0 HA LYS A 32 39.828 36.430 22.762 1.00 0.00 H new ATOM 0 HB2 LYS A 32 38.233 33.847 22.556 1.00 0.00 H new ATOM 0 HB3 LYS A 32 38.155 35.159 21.397 1.00 0.00 H new ATOM 0 HG2 LYS A 32 40.607 33.468 21.992 1.00 0.00 H new ATOM 0 HG3 LYS A 32 39.545 33.277 20.612 1.00 0.00 H new ATOM 0 HD2 LYS A 32 41.397 35.621 21.191 1.00 0.00 H new ATOM 0 HD3 LYS A 32 41.547 34.446 19.899 1.00 0.00 H new ATOM 0 HE2 LYS A 32 39.402 35.285 18.903 1.00 0.00 H new ATOM 0 HE3 LYS A 32 39.283 36.477 20.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 40.234 37.420 18.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 41.378 37.435 19.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 41.493 36.280 18.207 1.00 0.00 H new ATOM 529 N ILE A 33 37.410 35.770 24.861 1.00 0.00 N ATOM 530 CA ILE A 33 36.282 36.421 25.557 1.00 0.00 C ATOM 531 C ILE A 33 36.604 37.857 25.976 1.00 0.00 C ATOM 532 O ILE A 33 35.742 38.733 25.871 1.00 0.00 O ATOM 533 CB ILE A 33 35.781 35.595 26.758 1.00 0.00 C ATOM 534 CG1 ILE A 33 35.264 34.223 26.289 1.00 0.00 C ATOM 535 CG2 ILE A 33 34.653 36.364 27.479 1.00 0.00 C ATOM 536 CD1 ILE A 33 34.659 33.370 27.405 1.00 0.00 C ATOM 0 H ILE A 33 37.696 34.881 25.271 1.00 0.00 H new ATOM 0 HA ILE A 33 35.471 36.469 24.830 1.00 0.00 H new ATOM 0 HB ILE A 33 36.610 35.435 27.448 1.00 0.00 H new ATOM 0 HG12 ILE A 33 34.512 34.375 25.514 1.00 0.00 H new ATOM 0 HG13 ILE A 33 36.087 33.674 25.831 1.00 0.00 H new ATOM 0 HG21 ILE A 33 34.299 35.779 28.328 1.00 0.00 H new ATOM 0 HG22 ILE A 33 35.034 37.322 27.832 1.00 0.00 H new ATOM 0 HG23 ILE A 33 33.828 36.534 26.787 1.00 0.00 H new ATOM 0 HD11 ILE A 33 34.319 32.420 26.993 1.00 0.00 H new ATOM 0 HD12 ILE A 33 35.413 33.184 28.170 1.00 0.00 H new ATOM 0 HD13 ILE A 33 33.814 33.897 27.848 1.00 0.00 H new ATOM 548 N LYS A 34 37.848 38.118 26.392 1.00 0.00 N ATOM 549 CA LYS A 34 38.270 39.461 26.802 1.00 0.00 C ATOM 550 C LYS A 34 38.115 40.517 25.709 1.00 0.00 C ATOM 551 O LYS A 34 37.859 41.667 26.039 1.00 0.00 O ATOM 552 CB LYS A 34 39.675 39.410 27.419 1.00 0.00 C ATOM 553 CG LYS A 34 40.876 39.613 26.482 1.00 0.00 C ATOM 554 CD LYS A 34 41.046 38.580 25.359 1.00 0.00 C ATOM 555 CE LYS A 34 42.447 38.681 24.714 1.00 0.00 C ATOM 556 NZ LYS A 34 42.861 40.056 24.342 1.00 0.00 N1+ ATOM 0 H LYS A 34 38.583 37.413 26.454 1.00 0.00 H new ATOM 0 HA LYS A 34 37.582 39.798 27.578 1.00 0.00 H new ATOM 0 HB2 LYS A 34 39.726 40.170 28.199 1.00 0.00 H new ATOM 0 HB3 LYS A 34 39.791 38.443 27.908 1.00 0.00 H new ATOM 0 HG2 LYS A 34 40.793 40.601 26.028 1.00 0.00 H new ATOM 0 HG3 LYS A 34 41.784 39.615 27.085 1.00 0.00 H new ATOM 0 HD2 LYS A 34 40.898 37.577 25.759 1.00 0.00 H new ATOM 0 HD3 LYS A 34 40.281 38.736 24.599 1.00 0.00 H new ATOM 0 HE2 LYS A 34 43.181 38.270 25.407 1.00 0.00 H new ATOM 0 HE3 LYS A 34 42.467 38.056 23.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 43.574 40.011 23.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 42.033 40.589 24.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 43.267 40.533 25.172 1.00 0.00 H new ATOM 570 N GLU A 35 38.177 40.117 24.437 1.00 0.00 N ATOM 571 CA GLU A 35 37.873 40.974 23.283 1.00 0.00 C ATOM 572 C GLU A 35 36.401 41.397 23.287 1.00 0.00 C ATOM 573 O GLU A 35 36.096 42.583 23.202 1.00 0.00 O ATOM 574 CB GLU A 35 38.153 40.246 21.948 1.00 0.00 C ATOM 575 CG GLU A 35 39.585 39.751 21.727 1.00 0.00 C ATOM 576 CD GLU A 35 40.580 40.907 21.715 1.00 0.00 C ATOM 577 OE1 GLU A 35 41.017 41.337 22.801 1.00 0.00 O ATOM 578 OE2 GLU A 35 40.954 41.384 20.616 1.00 0.00 O1- ATOM 0 H GLU A 35 38.445 39.169 24.172 1.00 0.00 H new ATOM 0 HA GLU A 35 38.518 41.849 23.368 1.00 0.00 H new ATOM 0 HB2 GLU A 35 37.482 39.390 21.879 1.00 0.00 H new ATOM 0 HB3 GLU A 35 37.895 40.920 21.131 1.00 0.00 H new ATOM 0 HG2 GLU A 35 39.853 39.047 22.514 1.00 0.00 H new ATOM 0 HG3 GLU A 35 39.643 39.210 20.782 1.00 0.00 H new ATOM 585 N TYR A 36 35.494 40.430 23.461 1.00 0.00 N ATOM 586 CA TYR A 36 34.052 40.591 23.272 1.00 0.00 C ATOM 587 C TYR A 36 33.426 41.427 24.391 1.00 0.00 C ATOM 588 O TYR A 36 32.605 42.319 24.176 1.00 0.00 O ATOM 589 CB TYR A 36 33.470 39.176 23.220 1.00 0.00 C ATOM 590 CG TYR A 36 32.006 39.103 22.871 1.00 0.00 C ATOM 591 CD1 TYR A 36 31.050 38.982 23.893 1.00 0.00 C ATOM 592 CD2 TYR A 36 31.605 39.117 21.521 1.00 0.00 C ATOM 593 CE1 TYR A 36 29.691 38.876 23.568 1.00 0.00 C ATOM 594 CE2 TYR A 36 30.241 39.010 21.194 1.00 0.00 C ATOM 595 CZ TYR A 36 29.276 38.886 22.216 1.00 0.00 C ATOM 596 OH TYR A 36 27.958 38.794 21.897 1.00 0.00 O ATOM 0 H TYR A 36 35.753 39.486 23.746 1.00 0.00 H new ATOM 0 HA TYR A 36 33.834 41.134 22.353 1.00 0.00 H new ATOM 0 HB2 TYR A 36 34.032 38.595 22.489 1.00 0.00 H new ATOM 0 HB3 TYR A 36 33.621 38.701 24.189 1.00 0.00 H new ATOM 0 HD1 TYR A 36 31.362 38.971 24.927 1.00 0.00 H new ATOM 0 HD2 TYR A 36 32.343 39.210 20.738 1.00 0.00 H new ATOM 0 HE1 TYR A 36 28.956 38.786 24.354 1.00 0.00 H new ATOM 0 HE2 TYR A 36 29.932 39.023 20.159 1.00 0.00 H new ATOM 0 HH TYR A 36 27.855 38.818 20.923 1.00 0.00 H new ATOM 606 N ILE A 37 33.900 41.160 25.605 1.00 0.00 N ATOM 607 CA ILE A 37 33.655 41.934 26.823 1.00 0.00 C ATOM 608 C ILE A 37 34.266 43.356 26.790 1.00 0.00 C ATOM 609 O ILE A 37 33.824 44.222 27.547 1.00 0.00 O ATOM 610 CB ILE A 37 34.099 41.041 28.014 1.00 0.00 C ATOM 611 CG1 ILE A 37 33.228 39.759 28.124 1.00 0.00 C ATOM 612 CG2 ILE A 37 34.058 41.764 29.363 1.00 0.00 C ATOM 613 CD1 ILE A 37 31.758 40.055 27.971 1.00 0.00 C ATOM 0 H ILE A 37 34.499 40.353 25.777 1.00 0.00 H new ATOM 0 HA ILE A 37 32.595 42.165 26.931 1.00 0.00 H new ATOM 0 HB ILE A 37 35.134 40.778 27.795 1.00 0.00 H new ATOM 0 HG12 ILE A 37 33.535 39.046 27.359 1.00 0.00 H new ATOM 0 HG13 ILE A 37 33.403 39.285 29.090 1.00 0.00 H new ATOM 0 HG21 ILE A 37 34.380 41.083 30.151 1.00 0.00 H new ATOM 0 HG22 ILE A 37 34.724 42.626 29.334 1.00 0.00 H new ATOM 0 HG23 ILE A 37 33.041 42.098 29.566 1.00 0.00 H new ATOM 0 HD11 ILE A 37 31.190 39.129 28.055 1.00 0.00 H new ATOM 0 HD12 ILE A 37 31.443 40.746 28.753 1.00 0.00 H new ATOM 0 HD13 ILE A 37 31.577 40.504 26.995 1.00 0.00 H new ATOM 625 N GLY A 38 35.182 43.632 25.858 1.00 0.00 N ATOM 626 CA GLY A 38 35.690 44.981 25.535 1.00 0.00 C ATOM 627 C GLY A 38 37.203 45.189 25.703 1.00 0.00 C ATOM 628 O GLY A 38 37.625 46.120 26.387 1.00 0.00 O ATOM 0 H GLY A 38 35.608 42.904 25.285 1.00 0.00 H new ATOM 0 HA2 GLY A 38 35.424 45.210 24.503 1.00 0.00 H new ATOM 0 HA3 GLY A 38 35.172 45.703 26.166 1.00 0.00 H new ATOM 682 N VAL A 42 42.073 38.866 31.236 1.00 0.00 N ATOM 683 CA VAL A 42 41.430 37.528 31.342 1.00 0.00 C ATOM 684 C VAL A 42 41.232 37.051 32.795 1.00 0.00 C ATOM 685 O VAL A 42 40.349 36.230 33.031 1.00 0.00 O ATOM 686 CB VAL A 42 42.162 36.479 30.462 1.00 0.00 C ATOM 687 CG1 VAL A 42 41.639 35.049 30.593 1.00 0.00 C ATOM 688 CG2 VAL A 42 42.071 36.873 28.987 1.00 0.00 C ATOM 0 HA VAL A 42 40.421 37.640 30.946 1.00 0.00 H new ATOM 0 HB VAL A 42 43.188 36.482 30.829 1.00 0.00 H new ATOM 0 HG11 VAL A 42 42.213 34.391 29.941 1.00 0.00 H new ATOM 0 HG12 VAL A 42 41.743 34.717 31.626 1.00 0.00 H new ATOM 0 HG13 VAL A 42 40.588 35.018 30.306 1.00 0.00 H new ATOM 0 HG21 VAL A 42 42.588 36.130 28.379 1.00 0.00 H new ATOM 0 HG22 VAL A 42 41.024 36.922 28.687 1.00 0.00 H new ATOM 0 HG23 VAL A 42 42.536 37.848 28.841 1.00 0.00 H new ATOM 698 N VAL A 43 41.965 37.585 33.784 1.00 0.00 N ATOM 699 CA VAL A 43 41.978 37.075 35.184 1.00 0.00 C ATOM 700 C VAL A 43 40.573 36.890 35.783 1.00 0.00 C ATOM 701 O VAL A 43 40.212 35.806 36.236 1.00 0.00 O ATOM 702 CB VAL A 43 42.798 37.982 36.136 1.00 0.00 C ATOM 703 CG1 VAL A 43 42.976 37.304 37.503 1.00 0.00 C ATOM 704 CG2 VAL A 43 44.186 38.349 35.604 1.00 0.00 C ATOM 0 H VAL A 43 42.575 38.391 33.644 1.00 0.00 H new ATOM 0 HA VAL A 43 42.454 36.097 35.106 1.00 0.00 H new ATOM 0 HB VAL A 43 42.221 38.903 36.220 1.00 0.00 H new ATOM 0 HG11 VAL A 43 43.554 37.955 38.159 1.00 0.00 H new ATOM 0 HG12 VAL A 43 41.998 37.117 37.947 1.00 0.00 H new ATOM 0 HG13 VAL A 43 43.502 36.358 37.374 1.00 0.00 H new ATOM 0 HG21 VAL A 43 44.696 38.985 36.327 1.00 0.00 H new ATOM 0 HG22 VAL A 43 44.767 37.440 35.446 1.00 0.00 H new ATOM 0 HG23 VAL A 43 44.084 38.883 34.659 1.00 0.00 H new ATOM 714 N GLN A 44 39.762 37.945 35.746 1.00 0.00 N ATOM 715 CA GLN A 44 38.348 37.981 36.169 1.00 0.00 C ATOM 716 C GLN A 44 37.455 37.076 35.311 1.00 0.00 C ATOM 717 O GLN A 44 36.496 36.495 35.817 1.00 0.00 O ATOM 718 CB GLN A 44 37.767 39.421 36.183 1.00 0.00 C ATOM 719 CG GLN A 44 38.719 40.595 35.880 1.00 0.00 C ATOM 720 CD GLN A 44 39.399 40.482 34.519 1.00 0.00 C ATOM 721 OE1 GLN A 44 40.612 40.571 34.398 1.00 0.00 O ATOM 722 NE2 GLN A 44 38.714 40.042 33.495 1.00 0.00 N ATOM 0 H GLN A 44 40.083 38.850 35.403 1.00 0.00 H new ATOM 0 HA GLN A 44 38.346 37.599 37.190 1.00 0.00 H new ATOM 0 HB2 GLN A 44 36.952 39.458 35.460 1.00 0.00 H new ATOM 0 HB3 GLN A 44 37.329 39.593 37.166 1.00 0.00 H new ATOM 0 HG2 GLN A 44 38.159 41.529 35.922 1.00 0.00 H new ATOM 0 HG3 GLN A 44 39.482 40.645 36.657 1.00 0.00 H new ATOM 0 HE21 GLN A 44 37.700 39.954 33.560 1.00 0.00 H new ATOM 0 HE22 GLN A 44 39.194 39.786 32.632 1.00 0.00 H new ATOM 731 N ILE A 45 37.740 36.941 34.014 1.00 0.00 N ATOM 732 CA ILE A 45 36.977 36.061 33.117 1.00 0.00 C ATOM 733 C ILE A 45 37.184 34.595 33.476 1.00 0.00 C ATOM 734 O ILE A 45 36.231 33.826 33.409 1.00 0.00 O ATOM 735 CB ILE A 45 37.291 36.332 31.623 1.00 0.00 C ATOM 736 CG1 ILE A 45 36.986 37.798 31.248 1.00 0.00 C ATOM 737 CG2 ILE A 45 36.520 35.383 30.683 1.00 0.00 C ATOM 738 CD1 ILE A 45 37.515 38.215 29.879 1.00 0.00 C ATOM 0 H ILE A 45 38.504 37.436 33.554 1.00 0.00 H new ATOM 0 HA ILE A 45 35.922 36.293 33.262 1.00 0.00 H new ATOM 0 HB ILE A 45 38.356 36.143 31.491 1.00 0.00 H new ATOM 0 HG12 ILE A 45 35.907 37.950 31.270 1.00 0.00 H new ATOM 0 HG13 ILE A 45 37.416 38.452 32.006 1.00 0.00 H new ATOM 0 HG21 ILE A 45 36.773 35.612 29.648 1.00 0.00 H new ATOM 0 HG22 ILE A 45 36.793 34.351 30.904 1.00 0.00 H new ATOM 0 HG23 ILE A 45 35.448 35.515 30.832 1.00 0.00 H new ATOM 0 HD11 ILE A 45 37.259 39.258 29.692 1.00 0.00 H new ATOM 0 HD12 ILE A 45 38.598 38.098 29.856 1.00 0.00 H new ATOM 0 HD13 ILE A 45 37.066 37.588 29.109 1.00 0.00 H new ATOM 750 N ARG A 46 38.385 34.211 33.915 1.00 0.00 N ATOM 751 CA ARG A 46 38.713 32.818 34.253 1.00 0.00 C ATOM 752 C ARG A 46 37.791 32.250 35.330 1.00 0.00 C ATOM 753 O ARG A 46 37.192 31.192 35.153 1.00 0.00 O ATOM 754 CB ARG A 46 40.178 32.762 34.723 1.00 0.00 C ATOM 755 CG ARG A 46 40.687 31.350 35.045 1.00 0.00 C ATOM 756 CD ARG A 46 40.543 30.406 33.848 1.00 0.00 C ATOM 757 NE ARG A 46 41.098 29.071 34.105 1.00 0.00 N ATOM 758 CZ ARG A 46 42.369 28.727 34.058 1.00 0.00 C ATOM 759 NH1 ARG A 46 43.319 29.562 33.745 1.00 0.00 N1+ ATOM 760 NH2 ARG A 46 42.721 27.509 34.337 1.00 0.00 N ATOM 0 H ARG A 46 39.163 34.858 34.048 1.00 0.00 H new ATOM 0 HA ARG A 46 38.571 32.204 33.364 1.00 0.00 H new ATOM 0 HB2 ARG A 46 40.812 33.196 33.950 1.00 0.00 H new ATOM 0 HB3 ARG A 46 40.286 33.385 35.611 1.00 0.00 H new ATOM 0 HG2 ARG A 46 41.734 31.401 35.344 1.00 0.00 H new ATOM 0 HG3 ARG A 46 40.132 30.948 35.893 1.00 0.00 H new ATOM 0 HD2 ARG A 46 39.488 30.312 33.590 1.00 0.00 H new ATOM 0 HD3 ARG A 46 41.045 30.843 32.984 1.00 0.00 H new ATOM 0 HE ARG A 46 40.432 28.336 34.344 1.00 0.00 H new ATOM 0 HH11 ARG A 46 43.093 30.531 33.522 1.00 0.00 H new ATOM 0 HH12 ARG A 46 44.289 29.246 33.723 1.00 0.00 H new ATOM 0 HH21 ARG A 46 42.014 26.820 34.592 1.00 0.00 H new ATOM 0 HH22 ARG A 46 43.705 27.241 34.301 1.00 0.00 H new ATOM 774 N SER A 47 37.672 32.984 36.432 1.00 0.00 N ATOM 775 CA SER A 47 36.860 32.588 37.593 1.00 0.00 C ATOM 776 C SER A 47 35.355 32.678 37.331 1.00 0.00 C ATOM 777 O SER A 47 34.605 31.865 37.877 1.00 0.00 O ATOM 778 CB SER A 47 37.244 33.407 38.832 1.00 0.00 C ATOM 779 OG SER A 47 37.318 34.794 38.549 1.00 0.00 O ATOM 0 H SER A 47 38.140 33.882 36.552 1.00 0.00 H new ATOM 0 HA SER A 47 37.081 31.537 37.779 1.00 0.00 H new ATOM 0 HB2 SER A 47 36.511 33.236 39.621 1.00 0.00 H new ATOM 0 HB3 SER A 47 38.206 33.062 39.211 1.00 0.00 H new ATOM 0 HG SER A 47 37.563 35.281 39.363 1.00 0.00 H new ATOM 785 N HIS A 48 34.914 33.605 36.469 1.00 0.00 N ATOM 786 CA HIS A 48 33.508 33.744 36.067 1.00 0.00 C ATOM 787 C HIS A 48 33.068 32.714 35.026 1.00 0.00 C ATOM 788 O HIS A 48 31.960 32.200 35.124 1.00 0.00 O ATOM 789 CB HIS A 48 33.244 35.165 35.551 1.00 0.00 C ATOM 790 CG HIS A 48 32.026 35.801 36.169 1.00 0.00 C ATOM 791 ND1 HIS A 48 31.777 35.863 37.541 1.00 0.00 N ATOM 792 CD2 HIS A 48 31.090 36.546 35.517 1.00 0.00 C ATOM 793 CE1 HIS A 48 30.689 36.634 37.686 1.00 0.00 C ATOM 794 NE2 HIS A 48 30.259 37.060 36.488 1.00 0.00 N ATOM 0 H HIS A 48 35.531 34.287 36.027 1.00 0.00 H new ATOM 0 HA HIS A 48 32.911 33.555 36.959 1.00 0.00 H new ATOM 0 HB2 HIS A 48 34.115 35.787 35.756 1.00 0.00 H new ATOM 0 HB3 HIS A 48 33.121 35.135 34.468 1.00 0.00 H new ATOM 0 HD2 HIS A 48 31.015 36.702 34.451 1.00 0.00 H new ATOM 0 HE1 HIS A 48 30.226 36.877 38.631 1.00 0.00 H new ATOM 0 HE2 HIS A 48 29.453 37.663 36.324 1.00 0.00 H new ATOM 802 N ALA A 49 33.932 32.367 34.066 1.00 0.00 N ATOM 803 CA ALA A 49 33.683 31.323 33.076 1.00 0.00 C ATOM 804 C ALA A 49 33.263 30.023 33.769 1.00 0.00 C ATOM 805 O ALA A 49 32.148 29.555 33.590 1.00 0.00 O ATOM 806 CB ALA A 49 34.926 31.147 32.199 1.00 0.00 C ATOM 0 H ALA A 49 34.842 32.816 33.956 1.00 0.00 H new ATOM 0 HA ALA A 49 32.858 31.613 32.426 1.00 0.00 H new ATOM 0 HB1 ALA A 49 34.742 30.368 31.459 1.00 0.00 H new ATOM 0 HB2 ALA A 49 35.148 32.085 31.690 1.00 0.00 H new ATOM 0 HB3 ALA A 49 35.774 30.863 32.822 1.00 0.00 H new ATOM 812 N GLN A 50 34.078 29.514 34.684 1.00 0.00 N ATOM 813 CA GLN A 50 33.772 28.354 35.531 1.00 0.00 C ATOM 814 C GLN A 50 32.362 28.342 36.185 1.00 0.00 C ATOM 815 O GLN A 50 31.857 27.257 36.491 1.00 0.00 O ATOM 816 CB GLN A 50 34.831 28.322 36.630 1.00 0.00 C ATOM 817 CG GLN A 50 36.253 28.001 36.136 1.00 0.00 C ATOM 818 CD GLN A 50 37.300 28.079 37.248 1.00 0.00 C ATOM 819 OE1 GLN A 50 37.337 28.990 38.069 1.00 0.00 O ATOM 820 NE2 GLN A 50 38.201 27.129 37.325 1.00 0.00 N ATOM 0 H GLN A 50 35.002 29.905 34.868 1.00 0.00 H new ATOM 0 HA GLN A 50 33.778 27.478 34.882 1.00 0.00 H new ATOM 0 HB2 GLN A 50 34.844 29.289 37.133 1.00 0.00 H new ATOM 0 HB3 GLN A 50 34.542 27.580 37.374 1.00 0.00 H new ATOM 0 HG2 GLN A 50 36.265 27.001 35.702 1.00 0.00 H new ATOM 0 HG3 GLN A 50 36.522 28.697 35.341 1.00 0.00 H new ATOM 0 HE21 GLN A 50 38.191 26.361 36.654 1.00 0.00 H new ATOM 0 HE22 GLN A 50 38.912 27.158 38.056 1.00 0.00 H new ATOM 829 N LYS A 51 31.693 29.496 36.363 1.00 0.00 N ATOM 830 CA LYS A 51 30.289 29.568 36.807 1.00 0.00 C ATOM 831 C LYS A 51 29.287 29.051 35.771 1.00 0.00 C ATOM 832 O LYS A 51 28.311 28.423 36.184 1.00 0.00 O ATOM 833 CB LYS A 51 29.889 30.998 37.211 1.00 0.00 C ATOM 834 CG LYS A 51 30.764 31.655 38.283 1.00 0.00 C ATOM 835 CD LYS A 51 30.789 30.839 39.580 1.00 0.00 C ATOM 836 CE LYS A 51 31.243 31.757 40.707 1.00 0.00 C ATOM 837 NZ LYS A 51 31.470 31.008 41.960 1.00 0.00 N1+ ATOM 0 H LYS A 51 32.114 30.411 36.202 1.00 0.00 H new ATOM 0 HA LYS A 51 30.243 28.910 37.675 1.00 0.00 H new ATOM 0 HB2 LYS A 51 29.906 31.626 36.320 1.00 0.00 H new ATOM 0 HB3 LYS A 51 28.860 30.980 37.569 1.00 0.00 H new ATOM 0 HG2 LYS A 51 31.780 31.766 37.904 1.00 0.00 H new ATOM 0 HG3 LYS A 51 30.391 32.657 38.492 1.00 0.00 H new ATOM 0 HD2 LYS A 51 29.800 30.434 39.794 1.00 0.00 H new ATOM 0 HD3 LYS A 51 31.467 29.991 39.483 1.00 0.00 H new ATOM 0 HE2 LYS A 51 32.162 32.266 40.415 1.00 0.00 H new ATOM 0 HE3 LYS A 51 30.491 32.528 40.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 31.778 31.664 42.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 30.587 30.543 42.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 32.205 30.289 41.806 1.00 0.00 H new ATOM 851 N TYR A 52 29.508 29.236 34.458 1.00 0.00 N ATOM 852 CA TYR A 52 28.647 28.606 33.446 1.00 0.00 C ATOM 853 C TYR A 52 28.657 27.071 33.628 1.00 0.00 C ATOM 854 O TYR A 52 27.617 26.418 33.573 1.00 0.00 O ATOM 855 CB TYR A 52 29.043 29.014 32.003 1.00 0.00 C ATOM 856 CG TYR A 52 29.909 28.029 31.228 1.00 0.00 C ATOM 857 CD1 TYR A 52 31.290 28.254 31.105 1.00 0.00 C ATOM 858 CD2 TYR A 52 29.355 26.850 30.685 1.00 0.00 C ATOM 859 CE1 TYR A 52 32.128 27.289 30.540 1.00 0.00 C ATOM 860 CE2 TYR A 52 30.187 25.892 30.072 1.00 0.00 C ATOM 861 CZ TYR A 52 31.583 26.106 30.002 1.00 0.00 C ATOM 862 OH TYR A 52 32.410 25.195 29.422 1.00 0.00 O ATOM 0 H TYR A 52 30.263 29.807 34.078 1.00 0.00 H new ATOM 0 HA TYR A 52 27.630 28.968 33.595 1.00 0.00 H new ATOM 0 HB2 TYR A 52 28.129 29.184 31.434 1.00 0.00 H new ATOM 0 HB3 TYR A 52 29.571 29.967 32.051 1.00 0.00 H new ATOM 0 HD1 TYR A 52 31.710 29.186 31.452 1.00 0.00 H new ATOM 0 HD2 TYR A 52 28.290 26.681 30.739 1.00 0.00 H new ATOM 0 HE1 TYR A 52 33.196 27.450 30.516 1.00 0.00 H new ATOM 0 HE2 TYR A 52 29.758 24.993 29.655 1.00 0.00 H new ATOM 0 HH TYR A 52 31.884 24.434 29.100 1.00 0.00 H new ATOM 872 N PHE A 53 29.838 26.494 33.881 1.00 0.00 N ATOM 873 CA PHE A 53 30.052 25.046 33.927 1.00 0.00 C ATOM 874 C PHE A 53 29.350 24.375 35.116 1.00 0.00 C ATOM 875 O PHE A 53 28.705 23.338 34.945 1.00 0.00 O ATOM 876 CB PHE A 53 31.561 24.772 33.952 1.00 0.00 C ATOM 877 CG PHE A 53 31.919 23.299 34.013 1.00 0.00 C ATOM 878 CD1 PHE A 53 32.025 22.643 35.256 1.00 0.00 C ATOM 879 CD2 PHE A 53 32.136 22.573 32.826 1.00 0.00 C ATOM 880 CE1 PHE A 53 32.340 21.276 35.313 1.00 0.00 C ATOM 881 CE2 PHE A 53 32.462 21.208 32.885 1.00 0.00 C ATOM 882 CZ PHE A 53 32.561 20.557 34.126 1.00 0.00 C ATOM 0 H PHE A 53 30.686 27.032 34.062 1.00 0.00 H new ATOM 0 HA PHE A 53 29.605 24.608 33.035 1.00 0.00 H new ATOM 0 HB2 PHE A 53 32.014 25.209 33.062 1.00 0.00 H new ATOM 0 HB3 PHE A 53 31.998 25.278 34.813 1.00 0.00 H new ATOM 0 HD1 PHE A 53 31.863 23.195 36.170 1.00 0.00 H new ATOM 0 HD2 PHE A 53 32.052 23.066 31.869 1.00 0.00 H new ATOM 0 HE1 PHE A 53 32.412 20.777 36.268 1.00 0.00 H new ATOM 0 HE2 PHE A 53 32.637 20.657 31.973 1.00 0.00 H new ATOM 0 HZ PHE A 53 32.806 19.506 34.168 1.00 0.00 H new