USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 460 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 Set 1.1: A 70 SER OG : rot -98:sc= 0.0125 USER MOD Set 1.2: A 71 GLN : amide:sc= -2.78 K(o=-2.8,f=-6.3!) USER MOD Set 2.1: A 41 LYS NZ :NH3+ 164:sc= -3.56! (180deg=-4.4!) USER MOD Set 2.2: A 50 ASN : amide:sc= -2.47! K(o=-6!,f=-4.1) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -135:sc= 0.451 (180deg=-0.245) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -167:sc= -0.0341 (180deg=-0.241) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -167:sc= -0.0365 (180deg=-0.272) USER MOD Single : A 46 SER OG : rot 101:sc= -2.11! USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -3.58! K(o=-3.6!,f=-0.083) USER MOD Single : A 60 CYS SG : rot 68:sc= -0.483 USER MOD Single : A 69 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 GLN : amide:sc= -3.24! K(o=-3.2!,f=-1) USER MOD Single : B 6 THR OG1 : rot -150:sc= -2.48! USER MOD ----------------------------------------------------------------- ATOM 179 N GLU A 19 -10.087 -7.025 2.530 1.00 0.00 N ATOM 180 CA GLU A 19 -9.220 -8.195 2.487 1.00 0.00 C ATOM 181 C GLU A 19 -7.782 -7.838 2.107 1.00 0.00 C ATOM 182 O GLU A 19 -7.540 -6.943 1.299 1.00 0.00 O ATOM 183 CB GLU A 19 -9.803 -9.206 1.515 1.00 0.00 C ATOM 184 CG GLU A 19 -9.102 -10.555 1.535 1.00 0.00 C ATOM 185 CD GLU A 19 -9.696 -11.538 0.544 1.00 0.00 C ATOM 186 OE1 GLU A 19 -10.660 -11.166 -0.158 1.00 0.00 O ATOM 187 OE2 GLU A 19 -9.196 -12.680 0.469 1.00 0.00 O ATOM 0 HA GLU A 19 -9.175 -8.627 3.487 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -10.858 -9.352 1.747 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.753 -8.796 0.506 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.045 -10.414 1.311 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.162 -10.976 2.539 1.00 0.00 H new ATOM 194 N GLU A 20 -6.831 -8.547 2.710 1.00 0.00 N ATOM 195 CA GLU A 20 -5.414 -8.313 2.455 1.00 0.00 C ATOM 196 C GLU A 20 -5.027 -8.733 1.038 1.00 0.00 C ATOM 197 O GLU A 20 -4.428 -9.790 0.837 1.00 0.00 O ATOM 198 CB GLU A 20 -4.543 -9.068 3.466 1.00 0.00 C ATOM 199 CG GLU A 20 -4.699 -8.607 4.910 1.00 0.00 C ATOM 200 CD GLU A 20 -5.994 -9.065 5.559 1.00 0.00 C ATOM 201 OE1 GLU A 20 -7.071 -8.574 5.164 1.00 0.00 O ATOM 202 OE2 GLU A 20 -5.928 -9.921 6.466 1.00 0.00 O ATOM 0 H GLU A 20 -7.018 -9.291 3.382 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.241 -7.242 2.563 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.783 -10.130 3.410 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -3.498 -8.961 3.176 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -3.858 -8.980 5.494 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.652 -7.519 4.942 1.00 0.00 H new ATOM 209 N TYR A 21 -5.367 -7.899 0.060 1.00 0.00 N ATOM 210 CA TYR A 21 -5.045 -8.185 -1.334 1.00 0.00 C ATOM 211 C TYR A 21 -3.537 -8.288 -1.540 1.00 0.00 C ATOM 212 O TYR A 21 -2.765 -7.528 -0.953 1.00 0.00 O ATOM 213 CB TYR A 21 -5.633 -7.108 -2.249 1.00 0.00 C ATOM 214 CG TYR A 21 -7.071 -7.366 -2.654 1.00 0.00 C ATOM 215 CD1 TYR A 21 -8.007 -7.821 -1.735 1.00 0.00 C ATOM 216 CD2 TYR A 21 -7.488 -7.154 -3.964 1.00 0.00 C ATOM 217 CE1 TYR A 21 -9.318 -8.057 -2.107 1.00 0.00 C ATOM 218 CE2 TYR A 21 -8.795 -7.388 -4.343 1.00 0.00 C ATOM 219 CZ TYR A 21 -9.706 -7.838 -3.411 1.00 0.00 C ATOM 220 OH TYR A 21 -11.010 -8.072 -3.786 1.00 0.00 O ATOM 0 H TYR A 21 -5.865 -7.021 0.207 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.489 -9.147 -1.591 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.575 -6.144 -1.743 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.020 -7.034 -3.147 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -7.706 -7.994 -0.712 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.778 -6.801 -4.697 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -10.034 -8.411 -1.380 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.102 -7.219 -5.365 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.118 -7.867 -4.738 1.00 0.00 H new ATOM 230 N VAL A 22 -3.129 -9.242 -2.371 1.00 0.00 N ATOM 231 CA VAL A 22 -1.717 -9.470 -2.660 1.00 0.00 C ATOM 232 C VAL A 22 -1.035 -8.204 -3.175 1.00 0.00 C ATOM 233 O VAL A 22 -1.627 -7.427 -3.923 1.00 0.00 O ATOM 234 CB VAL A 22 -1.536 -10.594 -3.698 1.00 0.00 C ATOM 235 CG1 VAL A 22 -0.061 -10.903 -3.907 1.00 0.00 C ATOM 236 CG2 VAL A 22 -2.295 -11.841 -3.274 1.00 0.00 C ATOM 0 H VAL A 22 -3.762 -9.875 -2.860 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.250 -9.765 -1.720 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.947 -10.252 -4.648 1.00 0.00 H new ATOM 0 HG11 VAL A 22 0.043 -11.699 -4.644 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.451 -10.009 -4.264 1.00 0.00 H new ATOM 0 HG13 VAL A 22 0.381 -11.222 -2.963 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.155 -12.623 -4.020 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -1.919 -12.186 -2.311 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.356 -11.609 -3.187 1.00 0.00 H new ATOM 246 N VAL A 23 0.218 -8.012 -2.768 1.00 0.00 N ATOM 247 CA VAL A 23 0.998 -6.850 -3.183 1.00 0.00 C ATOM 248 C VAL A 23 2.433 -7.249 -3.507 1.00 0.00 C ATOM 249 O VAL A 23 3.067 -7.985 -2.750 1.00 0.00 O ATOM 250 CB VAL A 23 1.015 -5.764 -2.089 1.00 0.00 C ATOM 251 CG1 VAL A 23 1.896 -4.595 -2.504 1.00 0.00 C ATOM 252 CG2 VAL A 23 -0.398 -5.293 -1.784 1.00 0.00 C ATOM 0 H VAL A 23 0.716 -8.650 -2.148 1.00 0.00 H new ATOM 0 HA VAL A 23 0.520 -6.446 -4.076 1.00 0.00 H new ATOM 0 HB VAL A 23 1.435 -6.198 -1.181 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.894 -3.840 -1.717 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.915 -4.947 -2.666 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.512 -4.159 -3.426 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.367 -4.527 -1.010 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -0.846 -4.878 -2.687 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.995 -6.136 -1.436 1.00 0.00 H new ATOM 262 N GLU A 24 2.938 -6.766 -4.638 1.00 0.00 N ATOM 263 CA GLU A 24 4.298 -7.084 -5.059 1.00 0.00 C ATOM 264 C GLU A 24 5.331 -6.349 -4.207 1.00 0.00 C ATOM 265 O GLU A 24 6.064 -6.973 -3.440 1.00 0.00 O ATOM 266 CB GLU A 24 4.493 -6.729 -6.535 1.00 0.00 C ATOM 267 CG GLU A 24 5.885 -7.049 -7.057 1.00 0.00 C ATOM 268 CD GLU A 24 6.058 -6.691 -8.520 1.00 0.00 C ATOM 269 OE1 GLU A 24 5.320 -7.251 -9.359 1.00 0.00 O ATOM 270 OE2 GLU A 24 6.930 -5.852 -8.827 1.00 0.00 O ATOM 0 H GLU A 24 2.428 -6.156 -5.277 1.00 0.00 H new ATOM 0 HA GLU A 24 4.446 -8.155 -4.923 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.757 -7.269 -7.131 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.297 -5.666 -6.674 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.624 -6.508 -6.465 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.084 -8.112 -6.921 1.00 0.00 H new ATOM 277 N LYS A 25 5.388 -5.026 -4.354 1.00 0.00 N ATOM 278 CA LYS A 25 6.344 -4.202 -3.610 1.00 0.00 C ATOM 279 C LYS A 25 5.869 -2.768 -3.495 1.00 0.00 C ATOM 280 O LYS A 25 5.253 -2.223 -4.409 1.00 0.00 O ATOM 281 CB LYS A 25 7.718 -4.219 -4.288 1.00 0.00 C ATOM 282 CG LYS A 25 8.437 -5.558 -4.228 1.00 0.00 C ATOM 283 CD LYS A 25 8.807 -5.934 -2.802 1.00 0.00 C ATOM 284 CE LYS A 25 9.557 -7.257 -2.753 1.00 0.00 C ATOM 285 NZ LYS A 25 8.753 -8.373 -3.320 1.00 0.00 N ATOM 0 H LYS A 25 4.782 -4.499 -4.983 1.00 0.00 H new ATOM 0 HA LYS A 25 6.423 -4.629 -2.610 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.597 -3.933 -5.333 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.348 -3.462 -3.822 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.800 -6.333 -4.655 1.00 0.00 H new ATOM 0 HG3 LYS A 25 9.339 -5.515 -4.839 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.423 -5.148 -2.365 1.00 0.00 H new ATOM 0 HD3 LYS A 25 7.903 -6.004 -2.196 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.491 -7.165 -3.307 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.820 -7.487 -1.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 8.819 -9.201 -2.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.759 -8.078 -3.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 9.118 -8.621 -4.262 1.00 0.00 H new ATOM 299 N VAL A 26 6.172 -2.172 -2.356 1.00 0.00 N ATOM 300 CA VAL A 26 5.803 -0.806 -2.078 1.00 0.00 C ATOM 301 C VAL A 26 6.520 0.152 -3.029 1.00 0.00 C ATOM 302 O VAL A 26 7.749 0.223 -3.038 1.00 0.00 O ATOM 303 CB VAL A 26 6.166 -0.459 -0.628 1.00 0.00 C ATOM 304 CG1 VAL A 26 5.500 0.824 -0.220 1.00 0.00 C ATOM 305 CG2 VAL A 26 5.773 -1.590 0.312 1.00 0.00 C ATOM 0 H VAL A 26 6.682 -2.627 -1.599 1.00 0.00 H new ATOM 0 HA VAL A 26 4.728 -0.700 -2.223 1.00 0.00 H new ATOM 0 HB VAL A 26 7.246 -0.327 -0.564 1.00 0.00 H new ATOM 0 HG11 VAL A 26 5.765 1.060 0.811 1.00 0.00 H new ATOM 0 HG12 VAL A 26 5.832 1.630 -0.874 1.00 0.00 H new ATOM 0 HG13 VAL A 26 4.419 0.714 -0.300 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.040 -1.323 1.334 1.00 0.00 H new ATOM 0 HG22 VAL A 26 4.698 -1.758 0.249 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.300 -2.500 0.026 1.00 0.00 H new ATOM 315 N LEU A 27 5.748 0.881 -3.834 1.00 0.00 N ATOM 316 CA LEU A 27 6.320 1.822 -4.792 1.00 0.00 C ATOM 317 C LEU A 27 6.826 3.090 -4.109 1.00 0.00 C ATOM 318 O LEU A 27 8.009 3.419 -4.210 1.00 0.00 O ATOM 319 CB LEU A 27 5.299 2.189 -5.874 1.00 0.00 C ATOM 320 CG LEU A 27 4.986 1.088 -6.893 1.00 0.00 C ATOM 321 CD1 LEU A 27 4.281 -0.083 -6.229 1.00 0.00 C ATOM 322 CD2 LEU A 27 4.141 1.644 -8.029 1.00 0.00 C ATOM 0 H LEU A 27 4.729 0.837 -3.841 1.00 0.00 H new ATOM 0 HA LEU A 27 7.171 1.324 -5.257 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.369 2.482 -5.386 1.00 0.00 H new ATOM 0 HB3 LEU A 27 5.666 3.063 -6.412 1.00 0.00 H new ATOM 0 HG LEU A 27 5.929 0.726 -7.303 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.070 -0.850 -6.974 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.921 -0.499 -5.450 1.00 0.00 H new ATOM 0 HD13 LEU A 27 3.346 0.259 -5.786 1.00 0.00 H new ATOM 0 HD21 LEU A 27 3.927 0.851 -8.745 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.205 2.034 -7.629 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.685 2.446 -8.528 1.00 0.00 H new ATOM 334 N ASP A 28 5.936 3.811 -3.425 1.00 0.00 N ATOM 335 CA ASP A 28 6.346 5.051 -2.751 1.00 0.00 C ATOM 336 C ASP A 28 5.324 5.525 -1.720 1.00 0.00 C ATOM 337 O ASP A 28 4.130 5.299 -1.864 1.00 0.00 O ATOM 338 CB ASP A 28 6.576 6.157 -3.783 1.00 0.00 C ATOM 339 CG ASP A 28 7.060 7.447 -3.150 1.00 0.00 C ATOM 340 OD1 ASP A 28 8.135 7.431 -2.515 1.00 0.00 O ATOM 341 OD2 ASP A 28 6.364 8.475 -3.290 1.00 0.00 O ATOM 0 H ASP A 28 4.950 3.569 -3.322 1.00 0.00 H new ATOM 0 HA ASP A 28 7.272 4.831 -2.220 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.308 5.819 -4.517 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.648 6.346 -4.322 1.00 0.00 H new ATOM 346 N ARG A 29 5.813 6.209 -0.687 1.00 0.00 N ATOM 347 CA ARG A 29 4.953 6.746 0.369 1.00 0.00 C ATOM 348 C ARG A 29 4.962 8.270 0.318 1.00 0.00 C ATOM 349 O ARG A 29 5.965 8.874 -0.064 1.00 0.00 O ATOM 350 CB ARG A 29 5.416 6.267 1.748 1.00 0.00 C ATOM 351 CG ARG A 29 6.757 6.838 2.173 1.00 0.00 C ATOM 352 CD ARG A 29 7.157 6.355 3.558 1.00 0.00 C ATOM 353 NE ARG A 29 8.483 6.831 3.945 1.00 0.00 N ATOM 354 CZ ARG A 29 8.795 8.116 4.100 1.00 0.00 C ATOM 355 NH1 ARG A 29 7.876 9.055 3.918 1.00 0.00 N ATOM 356 NH2 ARG A 29 10.029 8.462 4.443 1.00 0.00 N ATOM 0 H ARG A 29 6.805 6.406 -0.558 1.00 0.00 H new ATOM 0 HA ARG A 29 3.938 6.384 0.204 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.664 6.539 2.489 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.479 5.179 1.743 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.521 6.549 1.451 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.708 7.927 2.167 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.423 6.698 4.287 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.143 5.265 3.579 1.00 0.00 H new ATOM 0 HE ARG A 29 9.213 6.137 4.106 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.925 8.794 3.658 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.120 10.038 4.038 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.738 7.744 4.588 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.268 9.446 4.562 1.00 0.00 H new ATOM 370 N ARG A 30 3.847 8.896 0.687 1.00 0.00 N ATOM 371 CA ARG A 30 3.764 10.356 0.655 1.00 0.00 C ATOM 372 C ARG A 30 2.722 10.892 1.631 1.00 0.00 C ATOM 373 O ARG A 30 1.691 10.265 1.864 1.00 0.00 O ATOM 374 CB ARG A 30 3.432 10.833 -0.760 1.00 0.00 C ATOM 375 CG ARG A 30 2.042 10.433 -1.226 1.00 0.00 C ATOM 376 CD ARG A 30 1.796 10.836 -2.671 1.00 0.00 C ATOM 377 NE ARG A 30 0.450 10.485 -3.114 1.00 0.00 N ATOM 378 CZ ARG A 30 -0.006 10.714 -4.342 1.00 0.00 C ATOM 379 NH1 ARG A 30 0.773 11.294 -5.245 1.00 0.00 N ATOM 380 NH2 ARG A 30 -1.243 10.364 -4.666 1.00 0.00 N ATOM 0 H ARG A 30 3.000 8.425 1.007 1.00 0.00 H new ATOM 0 HA ARG A 30 4.737 10.742 0.959 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.521 11.919 -0.799 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.169 10.428 -1.453 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.920 9.355 -1.123 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.295 10.901 -0.585 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.944 11.911 -2.778 1.00 0.00 H new ATOM 0 HD3 ARG A 30 2.528 10.347 -3.314 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.176 10.039 -2.444 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.725 11.566 -4.998 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.420 11.468 -6.186 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.845 9.919 -3.973 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.593 10.540 -5.608 1.00 0.00 H new ATOM 394 N VAL A 31 2.993 12.072 2.181 1.00 0.00 N ATOM 395 CA VAL A 31 2.074 12.714 3.111 1.00 0.00 C ATOM 396 C VAL A 31 1.420 13.925 2.448 1.00 0.00 C ATOM 397 O VAL A 31 2.099 14.735 1.817 1.00 0.00 O ATOM 398 CB VAL A 31 2.787 13.160 4.401 1.00 0.00 C ATOM 399 CG1 VAL A 31 1.782 13.707 5.401 1.00 0.00 C ATOM 400 CG2 VAL A 31 3.574 12.006 5.004 1.00 0.00 C ATOM 0 H VAL A 31 3.844 12.603 1.997 1.00 0.00 H new ATOM 0 HA VAL A 31 1.313 11.981 3.379 1.00 0.00 H new ATOM 0 HB VAL A 31 3.489 13.956 4.150 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.302 14.018 6.307 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.266 14.564 4.967 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.056 12.933 5.647 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.071 12.341 5.915 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.895 11.187 5.241 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.321 11.662 4.289 1.00 0.00 H new ATOM 410 N VAL A 32 0.102 14.042 2.585 1.00 0.00 N ATOM 411 CA VAL A 32 -0.632 15.152 1.984 1.00 0.00 C ATOM 412 C VAL A 32 -0.534 16.416 2.833 1.00 0.00 C ATOM 413 O VAL A 32 -0.450 17.526 2.308 1.00 0.00 O ATOM 414 CB VAL A 32 -2.114 14.792 1.765 1.00 0.00 C ATOM 415 CG1 VAL A 32 -2.239 13.636 0.785 1.00 0.00 C ATOM 416 CG2 VAL A 32 -2.787 14.454 3.086 1.00 0.00 C ATOM 0 H VAL A 32 -0.478 13.384 3.105 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.169 15.346 1.016 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.620 15.659 1.341 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.292 13.394 0.641 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -1.798 13.920 -0.170 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.717 12.765 1.181 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -3.833 14.203 2.908 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.283 13.603 3.544 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -2.729 15.313 3.754 1.00 0.00 H new ATOM 426 N LYS A 33 -0.552 16.237 4.148 1.00 0.00 N ATOM 427 CA LYS A 33 -0.471 17.353 5.084 1.00 0.00 C ATOM 428 C LYS A 33 -0.166 16.839 6.481 1.00 0.00 C ATOM 429 O LYS A 33 0.472 17.517 7.287 1.00 0.00 O ATOM 430 CB LYS A 33 -1.785 18.140 5.094 1.00 0.00 C ATOM 431 CG LYS A 33 -3.003 17.293 5.444 1.00 0.00 C ATOM 432 CD LYS A 33 -4.276 18.128 5.474 1.00 0.00 C ATOM 433 CE LYS A 33 -4.565 18.759 4.120 1.00 0.00 C ATOM 434 NZ LYS A 33 -5.804 19.584 4.147 1.00 0.00 N ATOM 0 H LYS A 33 -0.623 15.322 4.594 1.00 0.00 H new ATOM 0 HA LYS A 33 0.332 18.017 4.764 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -1.704 18.957 5.811 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.936 18.590 4.113 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.111 16.490 4.714 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -2.853 16.822 6.416 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.116 17.500 5.770 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.181 18.910 6.227 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.721 19.381 3.821 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -4.666 17.976 3.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -5.967 19.997 3.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.614 18.986 4.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.698 20.347 4.846 1.00 0.00 H new ATOM 448 N GLY A 34 -0.632 15.629 6.751 1.00 0.00 N ATOM 449 CA GLY A 34 -0.421 15.007 8.039 1.00 0.00 C ATOM 450 C GLY A 34 -0.792 13.541 8.012 1.00 0.00 C ATOM 451 O GLY A 34 -0.393 12.772 8.886 1.00 0.00 O ATOM 0 H GLY A 34 -1.160 15.060 6.089 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.624 15.114 8.329 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.016 15.520 8.794 1.00 0.00 H new ATOM 455 N LYS A 35 -1.560 13.157 6.995 1.00 0.00 N ATOM 456 CA LYS A 35 -1.994 11.779 6.840 1.00 0.00 C ATOM 457 C LYS A 35 -0.824 10.899 6.415 1.00 0.00 C ATOM 458 O LYS A 35 0.336 11.283 6.556 1.00 0.00 O ATOM 459 CB LYS A 35 -3.110 11.703 5.796 1.00 0.00 C ATOM 460 CG LYS A 35 -4.150 12.809 5.922 1.00 0.00 C ATOM 461 CD LYS A 35 -4.788 12.840 7.305 1.00 0.00 C ATOM 462 CE LYS A 35 -5.547 11.556 7.603 1.00 0.00 C ATOM 463 NZ LYS A 35 -6.633 11.312 6.613 1.00 0.00 N ATOM 0 H LYS A 35 -1.893 13.787 6.265 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.371 11.419 7.797 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -2.667 11.746 4.801 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.609 10.737 5.881 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.681 13.772 5.718 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.925 12.665 5.169 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.015 12.989 8.059 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -5.468 13.689 7.373 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.854 10.715 7.597 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.974 11.610 8.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.262 10.562 6.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.180 12.186 6.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.217 11.018 5.707 1.00 0.00 H new ATOM 477 N VAL A 36 -1.138 9.723 5.883 1.00 0.00 N ATOM 478 CA VAL A 36 -0.115 8.789 5.422 1.00 0.00 C ATOM 479 C VAL A 36 -0.678 7.891 4.328 1.00 0.00 C ATOM 480 O VAL A 36 -1.802 7.404 4.438 1.00 0.00 O ATOM 481 CB VAL A 36 0.411 7.877 6.554 1.00 0.00 C ATOM 482 CG1 VAL A 36 1.686 7.174 6.115 1.00 0.00 C ATOM 483 CG2 VAL A 36 0.644 8.649 7.843 1.00 0.00 C ATOM 0 H VAL A 36 -2.095 9.392 5.760 1.00 0.00 H new ATOM 0 HA VAL A 36 0.709 9.398 5.050 1.00 0.00 H new ATOM 0 HB VAL A 36 -0.356 7.129 6.758 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.045 6.535 6.922 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.481 6.566 5.234 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.447 7.917 5.874 1.00 0.00 H new ATOM 0 HG21 VAL A 36 1.013 7.970 8.612 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.379 9.435 7.669 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.293 9.096 8.174 1.00 0.00 H new ATOM 493 N GLU A 37 0.104 7.665 3.278 1.00 0.00 N ATOM 494 CA GLU A 37 -0.337 6.808 2.182 1.00 0.00 C ATOM 495 C GLU A 37 0.849 6.151 1.484 1.00 0.00 C ATOM 496 O GLU A 37 1.835 6.811 1.156 1.00 0.00 O ATOM 497 CB GLU A 37 -1.177 7.598 1.176 1.00 0.00 C ATOM 498 CG GLU A 37 -0.427 8.733 0.505 1.00 0.00 C ATOM 499 CD GLU A 37 -1.304 9.539 -0.432 1.00 0.00 C ATOM 500 OE1 GLU A 37 -1.844 8.951 -1.392 1.00 0.00 O ATOM 501 OE2 GLU A 37 -1.451 10.758 -0.204 1.00 0.00 O ATOM 0 H GLU A 37 1.038 8.059 3.162 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.959 6.021 2.608 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.545 6.916 0.410 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.050 8.004 1.687 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.015 9.393 1.269 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.416 8.326 -0.053 1.00 0.00 H new ATOM 508 N TYR A 38 0.744 4.843 1.267 1.00 0.00 N ATOM 509 CA TYR A 38 1.804 4.083 0.615 1.00 0.00 C ATOM 510 C TYR A 38 1.357 3.540 -0.727 1.00 0.00 C ATOM 511 O TYR A 38 0.209 3.136 -0.902 1.00 0.00 O ATOM 512 CB TYR A 38 2.270 2.927 1.497 1.00 0.00 C ATOM 513 CG TYR A 38 3.099 3.366 2.673 1.00 0.00 C ATOM 514 CD1 TYR A 38 2.611 4.294 3.576 1.00 0.00 C ATOM 515 CD2 TYR A 38 4.375 2.862 2.869 1.00 0.00 C ATOM 516 CE1 TYR A 38 3.367 4.710 4.646 1.00 0.00 C ATOM 517 CE2 TYR A 38 5.143 3.270 3.940 1.00 0.00 C ATOM 518 CZ TYR A 38 4.636 4.196 4.829 1.00 0.00 C ATOM 519 OH TYR A 38 5.395 4.610 5.899 1.00 0.00 O ATOM 0 H TYR A 38 -0.068 4.286 1.535 1.00 0.00 H new ATOM 0 HA TYR A 38 2.634 4.771 0.454 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.398 2.383 1.860 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.851 2.231 0.893 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.619 4.698 3.438 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.774 2.139 2.173 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.970 5.436 5.341 1.00 0.00 H new ATOM 0 HE2 TYR A 38 6.135 2.867 4.082 1.00 0.00 H new ATOM 0 HH TYR A 38 6.261 4.152 5.883 1.00 0.00 H new ATOM 529 N LEU A 39 2.287 3.521 -1.665 1.00 0.00 N ATOM 530 CA LEU A 39 2.018 3.017 -2.994 1.00 0.00 C ATOM 531 C LEU A 39 2.329 1.525 -3.052 1.00 0.00 C ATOM 532 O LEU A 39 3.364 1.084 -2.556 1.00 0.00 O ATOM 533 CB LEU A 39 2.855 3.774 -4.029 1.00 0.00 C ATOM 534 CG LEU A 39 2.090 4.219 -5.271 1.00 0.00 C ATOM 535 CD1 LEU A 39 3.036 4.641 -6.381 1.00 0.00 C ATOM 536 CD2 LEU A 39 1.175 3.117 -5.737 1.00 0.00 C ATOM 0 H LEU A 39 3.242 3.852 -1.526 1.00 0.00 H new ATOM 0 HA LEU A 39 0.964 3.170 -3.225 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.288 4.653 -3.552 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.685 3.139 -4.339 1.00 0.00 H new ATOM 0 HG LEU A 39 1.487 5.088 -5.007 1.00 0.00 H new ATOM 0 HD11 LEU A 39 2.459 4.952 -7.252 1.00 0.00 H new ATOM 0 HD12 LEU A 39 3.652 5.472 -6.038 1.00 0.00 H new ATOM 0 HD13 LEU A 39 3.677 3.802 -6.651 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.633 3.445 -6.624 1.00 0.00 H new ATOM 0 HD22 LEU A 39 1.764 2.232 -5.978 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.464 2.876 -4.947 1.00 0.00 H new ATOM 548 N LEU A 40 1.429 0.748 -3.646 1.00 0.00 N ATOM 549 CA LEU A 40 1.623 -0.695 -3.748 1.00 0.00 C ATOM 550 C LEU A 40 1.155 -1.220 -5.099 1.00 0.00 C ATOM 551 O LEU A 40 0.058 -0.899 -5.555 1.00 0.00 O ATOM 552 CB LEU A 40 0.875 -1.430 -2.629 1.00 0.00 C ATOM 553 CG LEU A 40 1.416 -1.209 -1.213 1.00 0.00 C ATOM 554 CD1 LEU A 40 0.960 0.129 -0.670 1.00 0.00 C ATOM 555 CD2 LEU A 40 0.975 -2.330 -0.284 1.00 0.00 C ATOM 0 H LEU A 40 0.563 1.090 -4.062 1.00 0.00 H new ATOM 0 HA LEU A 40 2.692 -0.885 -3.647 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.170 -1.121 -2.651 1.00 0.00 H new ATOM 0 HB3 LEU A 40 0.896 -2.498 -2.844 1.00 0.00 H new ATOM 0 HG LEU A 40 2.505 -1.212 -1.265 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.355 0.267 0.337 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.326 0.927 -1.316 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.129 0.157 -0.640 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.371 -2.151 0.716 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.114 -2.361 -0.243 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.351 -3.282 -0.658 1.00 0.00 H new ATOM 567 N LYS A 41 1.994 -2.036 -5.730 1.00 0.00 N ATOM 568 CA LYS A 41 1.664 -2.615 -7.025 1.00 0.00 C ATOM 569 C LYS A 41 0.717 -3.797 -6.844 1.00 0.00 C ATOM 570 O LYS A 41 1.125 -4.860 -6.376 1.00 0.00 O ATOM 571 CB LYS A 41 2.941 -3.075 -7.732 1.00 0.00 C ATOM 572 CG LYS A 41 2.759 -3.337 -9.216 1.00 0.00 C ATOM 573 CD LYS A 41 2.484 -2.048 -9.972 1.00 0.00 C ATOM 574 CE LYS A 41 2.373 -2.288 -11.466 1.00 0.00 C ATOM 575 NZ LYS A 41 2.200 -1.016 -12.217 1.00 0.00 N ATOM 0 H LYS A 41 2.906 -2.310 -5.365 1.00 0.00 H new ATOM 0 HA LYS A 41 1.172 -1.857 -7.635 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.712 -2.317 -7.598 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.302 -3.985 -7.253 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.654 -3.813 -9.616 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.934 -4.033 -9.367 1.00 0.00 H new ATOM 0 HD2 LYS A 41 1.560 -1.601 -9.605 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.283 -1.333 -9.776 1.00 0.00 H new ATOM 0 HE2 LYS A 41 3.268 -2.800 -11.820 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.528 -2.947 -11.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 2.397 -1.178 -13.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.223 -0.677 -12.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 2.858 -0.302 -11.846 1.00 0.00 H new ATOM 589 N TRP A 42 -0.548 -3.608 -7.204 1.00 0.00 N ATOM 590 CA TRP A 42 -1.538 -4.669 -7.060 1.00 0.00 C ATOM 591 C TRP A 42 -1.455 -5.655 -8.220 1.00 0.00 C ATOM 592 O TRP A 42 -1.408 -5.262 -9.386 1.00 0.00 O ATOM 593 CB TRP A 42 -2.947 -4.081 -6.955 1.00 0.00 C ATOM 594 CG TRP A 42 -3.051 -2.981 -5.941 1.00 0.00 C ATOM 595 CD1 TRP A 42 -2.837 -1.649 -6.154 1.00 0.00 C ATOM 596 CD2 TRP A 42 -3.371 -3.118 -4.550 1.00 0.00 C ATOM 597 NE1 TRP A 42 -3.017 -0.949 -4.987 1.00 0.00 N ATOM 598 CE2 TRP A 42 -3.344 -1.828 -3.988 1.00 0.00 C ATOM 599 CE3 TRP A 42 -3.682 -4.204 -3.725 1.00 0.00 C ATOM 600 CZ2 TRP A 42 -3.615 -1.595 -2.643 1.00 0.00 C ATOM 601 CZ3 TRP A 42 -3.951 -3.971 -2.390 1.00 0.00 C ATOM 602 CH2 TRP A 42 -3.916 -2.675 -1.860 1.00 0.00 C ATOM 0 H TRP A 42 -0.910 -2.738 -7.594 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.320 -5.210 -6.139 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.248 -3.698 -7.930 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -3.647 -4.875 -6.694 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -2.566 -1.210 -7.103 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.923 0.061 -4.881 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -3.711 -5.207 -4.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -3.589 -0.597 -2.232 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -4.192 -4.802 -1.744 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -4.131 -2.526 -0.812 1.00 0.00 H new ATOM 613 N LYS A 43 -1.430 -6.942 -7.886 1.00 0.00 N ATOM 614 CA LYS A 43 -1.346 -8.001 -8.885 1.00 0.00 C ATOM 615 C LYS A 43 -2.645 -8.125 -9.678 1.00 0.00 C ATOM 616 O LYS A 43 -3.735 -7.945 -9.135 1.00 0.00 O ATOM 617 CB LYS A 43 -1.021 -9.335 -8.209 1.00 0.00 C ATOM 618 CG LYS A 43 -0.859 -10.490 -9.184 1.00 0.00 C ATOM 619 CD LYS A 43 -0.579 -11.795 -8.458 1.00 0.00 C ATOM 620 CE LYS A 43 -0.383 -12.944 -9.435 1.00 0.00 C ATOM 621 NZ LYS A 43 -1.571 -13.135 -10.312 1.00 0.00 N ATOM 0 H LYS A 43 -1.467 -7.278 -6.924 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.548 -7.741 -9.581 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.102 -9.226 -7.633 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.814 -9.577 -7.502 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.764 -10.592 -9.783 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -0.043 -10.274 -9.874 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.312 -11.685 -7.840 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.406 -12.024 -7.786 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.496 -12.751 -10.051 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -0.189 -13.863 -8.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -1.496 -14.048 -10.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.435 -13.124 -9.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.613 -12.367 -11.012 1.00 0.00 H new ATOM 635 N GLY A 44 -2.515 -8.446 -10.963 1.00 0.00 N ATOM 636 CA GLY A 44 -3.679 -8.603 -11.818 1.00 0.00 C ATOM 637 C GLY A 44 -4.236 -7.283 -12.313 1.00 0.00 C ATOM 638 O GLY A 44 -4.465 -7.111 -13.509 1.00 0.00 O ATOM 0 H GLY A 44 -1.621 -8.601 -11.428 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -3.412 -9.222 -12.675 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.456 -9.136 -11.270 1.00 0.00 H new ATOM 642 N PHE A 45 -4.456 -6.348 -11.394 1.00 0.00 N ATOM 643 CA PHE A 45 -4.990 -5.039 -11.752 1.00 0.00 C ATOM 644 C PHE A 45 -4.028 -4.300 -12.676 1.00 0.00 C ATOM 645 O PHE A 45 -2.810 -4.436 -12.552 1.00 0.00 O ATOM 646 CB PHE A 45 -5.266 -4.204 -10.497 1.00 0.00 C ATOM 647 CG PHE A 45 -6.370 -4.751 -9.630 1.00 0.00 C ATOM 648 CD1 PHE A 45 -6.334 -6.060 -9.170 1.00 0.00 C ATOM 649 CD2 PHE A 45 -7.449 -3.954 -9.280 1.00 0.00 C ATOM 650 CE1 PHE A 45 -7.350 -6.560 -8.379 1.00 0.00 C ATOM 651 CE2 PHE A 45 -8.467 -4.450 -8.488 1.00 0.00 C ATOM 652 CZ PHE A 45 -8.418 -5.755 -8.037 1.00 0.00 C ATOM 0 H PHE A 45 -4.273 -6.472 -10.398 1.00 0.00 H new ATOM 0 HA PHE A 45 -5.931 -5.191 -12.280 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -4.352 -4.140 -9.907 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -5.523 -3.188 -10.798 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -5.501 -6.695 -9.434 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -7.494 -2.933 -9.630 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -7.309 -7.581 -8.028 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -9.301 -3.818 -8.222 1.00 0.00 H new ATOM 0 HZ PHE A 45 -9.213 -6.144 -7.419 1.00 0.00 H new ATOM 662 N SER A 46 -4.583 -3.525 -13.605 1.00 0.00 N ATOM 663 CA SER A 46 -3.777 -2.768 -14.558 1.00 0.00 C ATOM 664 C SER A 46 -2.673 -1.994 -13.846 1.00 0.00 C ATOM 665 O SER A 46 -2.857 -1.521 -12.724 1.00 0.00 O ATOM 666 CB SER A 46 -4.656 -1.807 -15.361 1.00 0.00 C ATOM 667 OG SER A 46 -5.324 -0.891 -14.512 1.00 0.00 O ATOM 0 H SER A 46 -5.590 -3.405 -13.718 1.00 0.00 H new ATOM 0 HA SER A 46 -3.314 -3.478 -15.243 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.042 -1.261 -16.077 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.388 -2.374 -15.936 1.00 0.00 H new ATOM 0 HG SER A 46 -4.857 -0.030 -14.528 1.00 0.00 H new ATOM 673 N ASP A 47 -1.523 -1.881 -14.501 1.00 0.00 N ATOM 674 CA ASP A 47 -0.379 -1.177 -13.936 1.00 0.00 C ATOM 675 C ASP A 47 -0.745 0.250 -13.536 1.00 0.00 C ATOM 676 O ASP A 47 -0.384 0.714 -12.454 1.00 0.00 O ATOM 677 CB ASP A 47 0.774 -1.156 -14.942 1.00 0.00 C ATOM 678 CG ASP A 47 1.237 -2.550 -15.324 1.00 0.00 C ATOM 679 OD1 ASP A 47 0.661 -3.531 -14.808 1.00 0.00 O ATOM 680 OD2 ASP A 47 2.178 -2.660 -16.138 1.00 0.00 O ATOM 0 H ASP A 47 -1.358 -2.271 -15.429 1.00 0.00 H new ATOM 0 HA ASP A 47 -0.068 -1.711 -13.038 1.00 0.00 H new ATOM 0 HB2 ASP A 47 0.460 -0.622 -15.839 1.00 0.00 H new ATOM 0 HB3 ASP A 47 1.612 -0.602 -14.518 1.00 0.00 H new ATOM 685 N GLU A 48 -1.457 0.942 -14.419 1.00 0.00 N ATOM 686 CA GLU A 48 -1.871 2.315 -14.169 1.00 0.00 C ATOM 687 C GLU A 48 -2.822 2.404 -12.978 1.00 0.00 C ATOM 688 O GLU A 48 -3.012 3.478 -12.408 1.00 0.00 O ATOM 689 CB GLU A 48 -2.541 2.891 -15.416 1.00 0.00 C ATOM 690 CG GLU A 48 -3.798 2.146 -15.835 1.00 0.00 C ATOM 691 CD GLU A 48 -4.446 2.745 -17.067 1.00 0.00 C ATOM 692 OE1 GLU A 48 -4.824 3.934 -17.020 1.00 0.00 O ATOM 693 OE2 GLU A 48 -4.577 2.024 -18.079 1.00 0.00 O ATOM 0 H GLU A 48 -1.760 0.570 -15.319 1.00 0.00 H new ATOM 0 HA GLU A 48 -0.981 2.897 -13.931 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.793 3.936 -15.232 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -1.828 2.875 -16.241 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -3.550 1.103 -16.030 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.513 2.155 -15.012 1.00 0.00 H new ATOM 700 N ASP A 49 -3.431 1.276 -12.619 1.00 0.00 N ATOM 701 CA ASP A 49 -4.379 1.235 -11.507 1.00 0.00 C ATOM 702 C ASP A 49 -3.672 1.294 -10.148 1.00 0.00 C ATOM 703 O ASP A 49 -4.056 0.593 -9.210 1.00 0.00 O ATOM 704 CB ASP A 49 -5.238 -0.031 -11.593 1.00 0.00 C ATOM 705 CG ASP A 49 -6.405 -0.013 -10.622 1.00 0.00 C ATOM 706 OD1 ASP A 49 -6.574 1.001 -9.911 1.00 0.00 O ATOM 707 OD2 ASP A 49 -7.153 -1.013 -10.575 1.00 0.00 O ATOM 0 H ASP A 49 -3.285 0.379 -13.081 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.016 2.116 -11.588 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.617 -0.140 -12.609 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -4.615 -0.902 -11.390 1.00 0.00 H new ATOM 712 N ASN A 50 -2.653 2.143 -10.034 1.00 0.00 N ATOM 713 CA ASN A 50 -1.928 2.292 -8.776 1.00 0.00 C ATOM 714 C ASN A 50 -2.846 2.868 -7.702 1.00 0.00 C ATOM 715 O ASN A 50 -3.644 3.765 -7.975 1.00 0.00 O ATOM 716 CB ASN A 50 -0.704 3.194 -8.962 1.00 0.00 C ATOM 717 CG ASN A 50 0.438 2.503 -9.691 1.00 0.00 C ATOM 718 OD1 ASN A 50 1.414 3.144 -10.078 1.00 0.00 O ATOM 719 ND2 ASN A 50 0.336 1.188 -9.862 1.00 0.00 N ATOM 0 H ASN A 50 -2.313 2.734 -10.792 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.587 1.307 -8.458 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.997 4.084 -9.518 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.355 3.529 -7.985 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.084 0.675 -10.329 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -0.490 0.693 -9.526 1.00 0.00 H new ATOM 726 N THR A 51 -2.738 2.346 -6.483 1.00 0.00 N ATOM 727 CA THR A 51 -3.574 2.814 -5.383 1.00 0.00 C ATOM 728 C THR A 51 -2.777 2.946 -4.091 1.00 0.00 C ATOM 729 O THR A 51 -2.048 2.033 -3.700 1.00 0.00 O ATOM 730 CB THR A 51 -4.765 1.865 -5.145 1.00 0.00 C ATOM 731 OG1 THR A 51 -5.560 1.768 -6.331 1.00 0.00 O ATOM 732 CG2 THR A 51 -5.628 2.351 -3.990 1.00 0.00 C ATOM 0 H THR A 51 -2.084 1.604 -6.234 1.00 0.00 H new ATOM 0 HA THR A 51 -3.948 3.797 -5.670 1.00 0.00 H new ATOM 0 HB THR A 51 -4.368 0.882 -4.891 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.313 1.162 -6.171 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.461 1.663 -3.844 1.00 0.00 H new ATOM 0 HG22 THR A 51 -5.029 2.394 -3.081 1.00 0.00 H new ATOM 0 HG23 THR A 51 -6.014 3.345 -4.217 1.00 0.00 H new ATOM 740 N TRP A 52 -2.916 4.096 -3.438 1.00 0.00 N ATOM 741 CA TRP A 52 -2.212 4.365 -2.199 1.00 0.00 C ATOM 742 C TRP A 52 -3.082 4.043 -0.985 1.00 0.00 C ATOM 743 O TRP A 52 -4.221 4.502 -0.886 1.00 0.00 O ATOM 744 CB TRP A 52 -1.789 5.833 -2.155 1.00 0.00 C ATOM 745 CG TRP A 52 -1.026 6.286 -3.362 1.00 0.00 C ATOM 746 CD1 TRP A 52 -1.464 6.317 -4.656 1.00 0.00 C ATOM 747 CD2 TRP A 52 0.320 6.760 -3.386 1.00 0.00 C ATOM 748 NE1 TRP A 52 -0.477 6.799 -5.477 1.00 0.00 N ATOM 749 CE2 TRP A 52 0.630 7.074 -4.722 1.00 0.00 C ATOM 750 CE3 TRP A 52 1.291 6.953 -2.404 1.00 0.00 C ATOM 751 CZ2 TRP A 52 1.874 7.569 -5.099 1.00 0.00 C ATOM 752 CZ3 TRP A 52 2.524 7.439 -2.781 1.00 0.00 C ATOM 753 CH2 TRP A 52 2.808 7.741 -4.116 1.00 0.00 C ATOM 0 H TRP A 52 -3.516 4.859 -3.753 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.330 3.725 -2.164 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.679 6.453 -2.047 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -1.176 5.997 -1.268 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.445 6.007 -4.984 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.555 6.931 -6.485 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.081 6.726 -1.369 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.094 7.808 -6.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.286 7.590 -2.030 1.00 0.00 H new ATOM 0 HH2 TRP A 52 3.786 8.118 -4.376 1.00 0.00 H new ATOM 764 N GLU A 53 -2.534 3.261 -0.059 1.00 0.00 N ATOM 765 CA GLU A 53 -3.248 2.884 1.156 1.00 0.00 C ATOM 766 C GLU A 53 -2.882 3.824 2.305 1.00 0.00 C ATOM 767 O GLU A 53 -1.748 4.286 2.388 1.00 0.00 O ATOM 768 CB GLU A 53 -2.921 1.442 1.533 1.00 0.00 C ATOM 769 CG GLU A 53 -3.232 0.438 0.439 1.00 0.00 C ATOM 770 CD GLU A 53 -2.775 -0.962 0.796 1.00 0.00 C ATOM 771 OE1 GLU A 53 -3.245 -1.497 1.821 1.00 0.00 O ATOM 772 OE2 GLU A 53 -1.944 -1.520 0.051 1.00 0.00 O ATOM 0 H GLU A 53 -1.593 2.875 -0.128 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.319 2.965 0.968 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.863 1.373 1.786 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.481 1.174 2.429 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.306 0.430 0.251 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.748 0.751 -0.486 1.00 0.00 H new ATOM 779 N PRO A 54 -3.840 4.138 3.198 1.00 0.00 N ATOM 780 CA PRO A 54 -3.601 5.050 4.329 1.00 0.00 C ATOM 781 C PRO A 54 -2.707 4.467 5.430 1.00 0.00 C ATOM 782 O PRO A 54 -2.896 4.778 6.608 1.00 0.00 O ATOM 783 CB PRO A 54 -5.007 5.310 4.873 1.00 0.00 C ATOM 784 CG PRO A 54 -5.797 4.111 4.479 1.00 0.00 C ATOM 785 CD PRO A 54 -5.231 3.651 3.164 1.00 0.00 C ATOM 0 HA PRO A 54 -3.066 5.941 4.001 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -4.995 5.437 5.956 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -5.432 6.220 4.450 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -5.718 3.327 5.233 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -6.855 4.356 4.384 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -5.274 2.566 3.066 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -5.782 4.069 2.322 1.00 0.00 H new ATOM 793 N GLU A 55 -1.717 3.657 5.042 1.00 0.00 N ATOM 794 CA GLU A 55 -0.770 3.055 5.988 1.00 0.00 C ATOM 795 C GLU A 55 -1.425 2.031 6.932 1.00 0.00 C ATOM 796 O GLU A 55 -0.793 1.043 7.305 1.00 0.00 O ATOM 797 CB GLU A 55 -0.062 4.146 6.797 1.00 0.00 C ATOM 798 CG GLU A 55 0.902 3.604 7.841 1.00 0.00 C ATOM 799 CD GLU A 55 1.618 4.703 8.601 1.00 0.00 C ATOM 800 OE1 GLU A 55 0.933 5.523 9.246 1.00 0.00 O ATOM 801 OE2 GLU A 55 2.866 4.742 8.549 1.00 0.00 O ATOM 0 H GLU A 55 -1.549 3.401 4.069 1.00 0.00 H new ATOM 0 HA GLU A 55 -0.040 2.507 5.392 1.00 0.00 H new ATOM 0 HB2 GLU A 55 0.484 4.796 6.114 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -0.812 4.763 7.293 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.354 2.978 8.545 1.00 0.00 H new ATOM 0 HG3 GLU A 55 1.639 2.966 7.353 1.00 0.00 H new ATOM 808 N GLU A 56 -2.671 2.271 7.333 1.00 0.00 N ATOM 809 CA GLU A 56 -3.368 1.368 8.248 1.00 0.00 C ATOM 810 C GLU A 56 -3.749 0.043 7.584 1.00 0.00 C ATOM 811 O GLU A 56 -3.473 -1.028 8.123 1.00 0.00 O ATOM 812 CB GLU A 56 -4.620 2.050 8.811 1.00 0.00 C ATOM 813 CG GLU A 56 -5.593 2.522 7.742 1.00 0.00 C ATOM 814 CD GLU A 56 -6.823 3.192 8.324 1.00 0.00 C ATOM 815 OE1 GLU A 56 -6.918 3.286 9.566 1.00 0.00 O ATOM 816 OE2 GLU A 56 -7.692 3.620 7.537 1.00 0.00 O ATOM 0 H GLU A 56 -3.218 3.080 7.040 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.678 1.138 9.059 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -5.133 1.355 9.476 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.316 2.904 9.416 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -5.085 3.220 7.077 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -5.901 1.670 7.135 1.00 0.00 H new ATOM 823 N ASN A 57 -4.395 0.118 6.424 1.00 0.00 N ATOM 824 CA ASN A 57 -4.824 -1.079 5.703 1.00 0.00 C ATOM 825 C ASN A 57 -3.644 -1.979 5.344 1.00 0.00 C ATOM 826 O ASN A 57 -3.822 -3.166 5.072 1.00 0.00 O ATOM 827 CB ASN A 57 -5.588 -0.693 4.436 1.00 0.00 C ATOM 828 CG ASN A 57 -6.883 0.034 4.743 1.00 0.00 C ATOM 829 OD1 ASN A 57 -7.745 -0.483 5.453 1.00 0.00 O ATOM 830 ND2 ASN A 57 -7.029 1.238 4.204 1.00 0.00 N ATOM 0 H ASN A 57 -4.634 0.995 5.962 1.00 0.00 H new ATOM 0 HA ASN A 57 -5.483 -1.639 6.366 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.957 -0.059 3.813 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -5.806 -1.591 3.858 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -7.881 1.772 4.372 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -6.289 1.629 3.621 1.00 0.00 H new ATOM 837 N LEU A 58 -2.447 -1.406 5.335 1.00 0.00 N ATOM 838 CA LEU A 58 -1.237 -2.152 4.997 1.00 0.00 C ATOM 839 C LEU A 58 -1.112 -3.420 5.838 1.00 0.00 C ATOM 840 O LEU A 58 -1.505 -3.449 7.004 1.00 0.00 O ATOM 841 CB LEU A 58 0.008 -1.285 5.205 1.00 0.00 C ATOM 842 CG LEU A 58 0.197 -0.114 4.229 1.00 0.00 C ATOM 843 CD1 LEU A 58 0.738 -0.596 2.898 1.00 0.00 C ATOM 844 CD2 LEU A 58 -1.102 0.638 4.012 1.00 0.00 C ATOM 0 H LEU A 58 -2.286 -0.424 5.558 1.00 0.00 H new ATOM 0 HA LEU A 58 -1.313 -2.434 3.947 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.021 -0.884 6.218 1.00 0.00 H new ATOM 0 HB3 LEU A 58 0.886 -1.928 5.141 1.00 0.00 H new ATOM 0 HG LEU A 58 0.921 0.566 4.678 1.00 0.00 H new ATOM 0 HD11 LEU A 58 0.862 0.254 2.226 1.00 0.00 H new ATOM 0 HD12 LEU A 58 1.702 -1.081 3.051 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.040 -1.308 2.458 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.935 1.460 3.317 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -1.850 -0.039 3.600 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -1.456 1.034 4.964 1.00 0.00 H new ATOM 856 N ASP A 59 -0.552 -4.461 5.232 1.00 0.00 N ATOM 857 CA ASP A 59 -0.355 -5.738 5.907 1.00 0.00 C ATOM 858 C ASP A 59 0.850 -6.462 5.317 1.00 0.00 C ATOM 859 O ASP A 59 0.795 -7.656 5.021 1.00 0.00 O ATOM 860 CB ASP A 59 -1.605 -6.612 5.784 1.00 0.00 C ATOM 861 CG ASP A 59 -2.807 -6.008 6.482 1.00 0.00 C ATOM 862 OD1 ASP A 59 -2.743 -5.816 7.715 1.00 0.00 O ATOM 863 OD2 ASP A 59 -3.811 -5.725 5.798 1.00 0.00 O ATOM 0 H ASP A 59 -0.224 -4.444 4.266 1.00 0.00 H new ATOM 0 HA ASP A 59 -0.171 -5.545 6.964 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -1.838 -6.761 4.730 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -1.400 -7.595 6.207 1.00 0.00 H new ATOM 868 N CYS A 60 1.939 -5.719 5.147 1.00 0.00 N ATOM 869 CA CYS A 60 3.169 -6.264 4.589 1.00 0.00 C ATOM 870 C CYS A 60 4.388 -5.614 5.242 1.00 0.00 C ATOM 871 O CYS A 60 5.181 -4.951 4.573 1.00 0.00 O ATOM 872 CB CYS A 60 3.207 -6.049 3.074 1.00 0.00 C ATOM 873 SG CYS A 60 3.066 -4.318 2.569 1.00 0.00 S ATOM 0 H CYS A 60 1.993 -4.730 5.390 1.00 0.00 H new ATOM 0 HA CYS A 60 3.194 -7.334 4.793 1.00 0.00 H new ATOM 0 HB2 CYS A 60 4.140 -6.455 2.684 1.00 0.00 H new ATOM 0 HB3 CYS A 60 2.396 -6.617 2.617 1.00 0.00 H new ATOM 0 HG CYS A 60 4.130 -3.670 2.939 1.00 0.00 H new ATOM 879 N PRO A 61 4.551 -5.790 6.568 1.00 0.00 N ATOM 880 CA PRO A 61 5.673 -5.215 7.314 1.00 0.00 C ATOM 881 C PRO A 61 7.017 -5.524 6.668 1.00 0.00 C ATOM 882 O PRO A 61 7.910 -4.677 6.638 1.00 0.00 O ATOM 883 CB PRO A 61 5.578 -5.872 8.700 1.00 0.00 C ATOM 884 CG PRO A 61 4.572 -6.969 8.563 1.00 0.00 C ATOM 885 CD PRO A 61 3.659 -6.562 7.446 1.00 0.00 C ATOM 0 HA PRO A 61 5.615 -4.127 7.348 1.00 0.00 H new ATOM 0 HB2 PRO A 61 6.545 -6.265 9.013 1.00 0.00 H new ATOM 0 HB3 PRO A 61 5.268 -5.149 9.455 1.00 0.00 H new ATOM 0 HG2 PRO A 61 5.059 -7.918 8.341 1.00 0.00 H new ATOM 0 HG3 PRO A 61 4.016 -7.105 9.490 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.234 -7.426 6.934 1.00 0.00 H new ATOM 0 HD3 PRO A 61 2.823 -5.961 7.804 1.00 0.00 H new ATOM 893 N ASP A 62 7.158 -6.741 6.150 1.00 0.00 N ATOM 894 CA ASP A 62 8.397 -7.152 5.503 1.00 0.00 C ATOM 895 C ASP A 62 8.713 -6.260 4.305 1.00 0.00 C ATOM 896 O ASP A 62 9.862 -5.865 4.105 1.00 0.00 O ATOM 897 CB ASP A 62 8.321 -8.622 5.075 1.00 0.00 C ATOM 898 CG ASP A 62 7.122 -8.922 4.198 1.00 0.00 C ATOM 899 OD1 ASP A 62 7.059 -8.385 3.073 1.00 0.00 O ATOM 900 OD2 ASP A 62 6.246 -9.696 4.636 1.00 0.00 O ATOM 0 H ASP A 62 6.431 -7.457 6.166 1.00 0.00 H new ATOM 0 HA ASP A 62 9.205 -7.044 6.226 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.232 -8.886 4.538 1.00 0.00 H new ATOM 0 HB3 ASP A 62 8.281 -9.252 5.964 1.00 0.00 H new ATOM 905 N LEU A 63 7.690 -5.933 3.514 1.00 0.00 N ATOM 906 CA LEU A 63 7.878 -5.077 2.347 1.00 0.00 C ATOM 907 C LEU A 63 8.165 -3.643 2.772 1.00 0.00 C ATOM 908 O LEU A 63 9.062 -2.995 2.235 1.00 0.00 O ATOM 909 CB LEU A 63 6.647 -5.095 1.438 1.00 0.00 C ATOM 910 CG LEU A 63 6.234 -6.464 0.895 1.00 0.00 C ATOM 911 CD1 LEU A 63 5.137 -6.302 -0.141 1.00 0.00 C ATOM 912 CD2 LEU A 63 7.423 -7.201 0.293 1.00 0.00 C ATOM 0 H LEU A 63 6.730 -6.246 3.660 1.00 0.00 H new ATOM 0 HA LEU A 63 8.730 -5.470 1.792 1.00 0.00 H new ATOM 0 HB2 LEU A 63 5.806 -4.677 1.991 1.00 0.00 H new ATOM 0 HB3 LEU A 63 6.834 -4.433 0.593 1.00 0.00 H new ATOM 0 HG LEU A 63 5.857 -7.060 1.726 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.849 -7.282 -0.522 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.272 -5.822 0.317 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.501 -5.685 -0.963 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.097 -8.170 -0.084 1.00 0.00 H new ATOM 0 HD22 LEU A 63 7.838 -6.614 -0.526 1.00 0.00 H new ATOM 0 HD23 LEU A 63 8.186 -7.347 1.058 1.00 0.00 H new ATOM 924 N ILE A 64 7.389 -3.154 3.738 1.00 0.00 N ATOM 925 CA ILE A 64 7.554 -1.794 4.238 1.00 0.00 C ATOM 926 C ILE A 64 8.999 -1.551 4.653 1.00 0.00 C ATOM 927 O ILE A 64 9.578 -0.510 4.341 1.00 0.00 O ATOM 928 CB ILE A 64 6.624 -1.519 5.437 1.00 0.00 C ATOM 929 CG1 ILE A 64 5.164 -1.747 5.035 1.00 0.00 C ATOM 930 CG2 ILE A 64 6.825 -0.100 5.950 1.00 0.00 C ATOM 931 CD1 ILE A 64 4.182 -1.568 6.175 1.00 0.00 C ATOM 0 H ILE A 64 6.641 -3.681 4.189 1.00 0.00 H new ATOM 0 HA ILE A 64 7.288 -1.114 3.429 1.00 0.00 H new ATOM 0 HB ILE A 64 6.874 -2.211 6.241 1.00 0.00 H new ATOM 0 HG12 ILE A 64 4.905 -1.056 4.233 1.00 0.00 H new ATOM 0 HG13 ILE A 64 5.060 -2.755 4.633 1.00 0.00 H new ATOM 0 HG21 ILE A 64 6.161 0.078 6.796 1.00 0.00 H new ATOM 0 HG22 ILE A 64 7.860 0.029 6.267 1.00 0.00 H new ATOM 0 HG23 ILE A 64 6.598 0.610 5.155 1.00 0.00 H new ATOM 0 HD11 ILE A 64 3.169 -1.746 5.814 1.00 0.00 H new ATOM 0 HD12 ILE A 64 4.414 -2.277 6.969 1.00 0.00 H new ATOM 0 HD13 ILE A 64 4.256 -0.552 6.563 1.00 0.00 H new ATOM 943 N ALA A 65 9.578 -2.527 5.344 1.00 0.00 N ATOM 944 CA ALA A 65 10.960 -2.427 5.785 1.00 0.00 C ATOM 945 C ALA A 65 11.894 -2.365 4.585 1.00 0.00 C ATOM 946 O ALA A 65 12.882 -1.638 4.595 1.00 0.00 O ATOM 947 CB ALA A 65 11.323 -3.604 6.678 1.00 0.00 C ATOM 0 H ALA A 65 9.111 -3.394 5.609 1.00 0.00 H new ATOM 0 HA ALA A 65 11.072 -1.510 6.363 1.00 0.00 H new ATOM 0 HB1 ALA A 65 12.361 -3.511 6.998 1.00 0.00 H new ATOM 0 HB2 ALA A 65 10.673 -3.611 7.553 1.00 0.00 H new ATOM 0 HB3 ALA A 65 11.196 -4.534 6.124 1.00 0.00 H new ATOM 953 N GLU A 66 11.566 -3.136 3.552 1.00 0.00 N ATOM 954 CA GLU A 66 12.369 -3.178 2.335 1.00 0.00 C ATOM 955 C GLU A 66 12.341 -1.834 1.610 1.00 0.00 C ATOM 956 O GLU A 66 13.361 -1.372 1.098 1.00 0.00 O ATOM 957 CB GLU A 66 11.857 -4.282 1.403 1.00 0.00 C ATOM 958 CG GLU A 66 12.650 -4.403 0.110 1.00 0.00 C ATOM 959 CD GLU A 66 12.149 -5.523 -0.782 1.00 0.00 C ATOM 960 OE1 GLU A 66 11.190 -6.217 -0.385 1.00 0.00 O ATOM 961 OE2 GLU A 66 12.719 -5.707 -1.879 1.00 0.00 O ATOM 0 H GLU A 66 10.746 -3.742 3.534 1.00 0.00 H new ATOM 0 HA GLU A 66 13.399 -3.393 2.618 1.00 0.00 H new ATOM 0 HB2 GLU A 66 11.890 -5.235 1.930 1.00 0.00 H new ATOM 0 HB3 GLU A 66 10.812 -4.087 1.162 1.00 0.00 H new ATOM 0 HG2 GLU A 66 12.597 -3.460 -0.434 1.00 0.00 H new ATOM 0 HG3 GLU A 66 13.700 -4.575 0.347 1.00 0.00 H new ATOM 968 N PHE A 67 11.165 -1.219 1.567 1.00 0.00 N ATOM 969 CA PHE A 67 10.986 0.066 0.904 1.00 0.00 C ATOM 970 C PHE A 67 11.825 1.160 1.561 1.00 0.00 C ATOM 971 O PHE A 67 12.476 1.951 0.877 1.00 0.00 O ATOM 972 CB PHE A 67 9.505 0.452 0.931 1.00 0.00 C ATOM 973 CG PHE A 67 9.228 1.856 0.474 1.00 0.00 C ATOM 974 CD1 PHE A 67 9.629 2.289 -0.780 1.00 0.00 C ATOM 975 CD2 PHE A 67 8.563 2.742 1.304 1.00 0.00 C ATOM 976 CE1 PHE A 67 9.371 3.581 -1.196 1.00 0.00 C ATOM 977 CE2 PHE A 67 8.302 4.034 0.895 1.00 0.00 C ATOM 978 CZ PHE A 67 8.707 4.455 -0.355 1.00 0.00 C ATOM 0 H PHE A 67 10.315 -1.594 1.988 1.00 0.00 H new ATOM 0 HA PHE A 67 11.323 -0.033 -0.128 1.00 0.00 H new ATOM 0 HB2 PHE A 67 8.949 -0.241 0.299 1.00 0.00 H new ATOM 0 HB3 PHE A 67 9.128 0.331 1.946 1.00 0.00 H new ATOM 0 HD1 PHE A 67 10.149 1.609 -1.439 1.00 0.00 H new ATOM 0 HD2 PHE A 67 8.244 2.418 2.284 1.00 0.00 H new ATOM 0 HE1 PHE A 67 9.687 3.908 -2.176 1.00 0.00 H new ATOM 0 HE2 PHE A 67 7.781 4.715 1.552 1.00 0.00 H new ATOM 0 HZ PHE A 67 8.506 5.466 -0.676 1.00 0.00 H new ATOM 988 N LEU A 68 11.797 1.206 2.889 1.00 0.00 N ATOM 989 CA LEU A 68 12.544 2.207 3.638 1.00 0.00 C ATOM 990 C LEU A 68 14.027 1.865 3.679 1.00 0.00 C ATOM 991 O LEU A 68 14.883 2.746 3.610 1.00 0.00 O ATOM 992 CB LEU A 68 11.989 2.308 5.058 1.00 0.00 C ATOM 993 CG LEU A 68 10.472 2.489 5.141 1.00 0.00 C ATOM 994 CD1 LEU A 68 10.019 2.512 6.589 1.00 0.00 C ATOM 995 CD2 LEU A 68 10.043 3.758 4.421 1.00 0.00 C ATOM 0 H LEU A 68 11.263 0.559 3.469 1.00 0.00 H new ATOM 0 HA LEU A 68 12.433 3.168 3.136 1.00 0.00 H new ATOM 0 HB2 LEU A 68 12.264 1.407 5.606 1.00 0.00 H new ATOM 0 HB3 LEU A 68 12.469 3.147 5.562 1.00 0.00 H new ATOM 0 HG LEU A 68 9.996 1.642 4.647 1.00 0.00 H new ATOM 0 HD11 LEU A 68 8.937 2.641 6.630 1.00 0.00 H new ATOM 0 HD12 LEU A 68 10.290 1.572 7.070 1.00 0.00 H new ATOM 0 HD13 LEU A 68 10.503 3.339 7.109 1.00 0.00 H new ATOM 0 HD21 LEU A 68 8.961 3.868 4.492 1.00 0.00 H new ATOM 0 HD22 LEU A 68 10.526 4.619 4.882 1.00 0.00 H new ATOM 0 HD23 LEU A 68 10.334 3.697 3.372 1.00 0.00 H new ATOM 1007 N GLN A 69 14.317 0.575 3.798 1.00 0.00 N ATOM 1008 CA GLN A 69 15.691 0.096 3.856 1.00 0.00 C ATOM 1009 C GLN A 69 16.471 0.528 2.619 1.00 0.00 C ATOM 1010 O GLN A 69 17.642 0.898 2.707 1.00 0.00 O ATOM 1011 CB GLN A 69 15.706 -1.428 3.976 1.00 0.00 C ATOM 1012 CG GLN A 69 17.091 -2.007 4.173 1.00 0.00 C ATOM 1013 CD GLN A 69 17.092 -3.524 4.208 1.00 0.00 C ATOM 1014 OE1 GLN A 69 16.686 -4.178 3.247 1.00 0.00 O ATOM 1015 NE2 GLN A 69 17.549 -4.091 5.318 1.00 0.00 N ATOM 0 H GLN A 69 13.614 -0.161 3.856 1.00 0.00 H new ATOM 0 HA GLN A 69 16.170 0.532 4.732 1.00 0.00 H new ATOM 0 HB2 GLN A 69 15.075 -1.724 4.814 1.00 0.00 H new ATOM 0 HB3 GLN A 69 15.266 -1.859 3.077 1.00 0.00 H new ATOM 0 HG2 GLN A 69 17.741 -1.666 3.367 1.00 0.00 H new ATOM 0 HG3 GLN A 69 17.511 -1.626 5.104 1.00 0.00 H new ATOM 0 HE21 GLN A 69 17.876 -3.510 6.090 1.00 0.00 H new ATOM 0 HE22 GLN A 69 17.573 -5.108 5.399 1.00 0.00 H new ATOM 1024 N SER A 70 15.813 0.471 1.465 1.00 0.00 N ATOM 1025 CA SER A 70 16.442 0.850 0.206 1.00 0.00 C ATOM 1026 C SER A 70 16.917 2.301 0.238 1.00 0.00 C ATOM 1027 O SER A 70 18.062 2.595 -0.105 1.00 0.00 O ATOM 1028 CB SER A 70 15.468 0.644 -0.955 1.00 0.00 C ATOM 1029 OG SER A 70 16.055 1.023 -2.188 1.00 0.00 O ATOM 0 H SER A 70 14.844 0.166 1.377 1.00 0.00 H new ATOM 0 HA SER A 70 17.313 0.211 0.061 1.00 0.00 H new ATOM 0 HB2 SER A 70 15.166 -0.402 -0.999 1.00 0.00 H new ATOM 0 HB3 SER A 70 14.565 1.229 -0.784 1.00 0.00 H new ATOM 0 HG SER A 70 15.769 1.931 -2.421 1.00 0.00 H new ATOM 1035 N GLN A 71 16.032 3.205 0.649 1.00 0.00 N ATOM 1036 CA GLN A 71 16.371 4.623 0.719 1.00 0.00 C ATOM 1037 C GLN A 71 17.373 4.898 1.834 1.00 0.00 C ATOM 1038 O GLN A 71 18.486 5.359 1.580 1.00 0.00 O ATOM 1039 CB GLN A 71 15.114 5.472 0.933 1.00 0.00 C ATOM 1040 CG GLN A 71 14.262 5.653 -0.317 1.00 0.00 C ATOM 1041 CD GLN A 71 13.683 4.353 -0.841 1.00 0.00 C ATOM 1042 OE1 GLN A 71 14.410 3.475 -1.303 1.00 0.00 O ATOM 1043 NE2 GLN A 71 12.364 4.227 -0.773 1.00 0.00 N ATOM 0 H GLN A 71 15.079 2.982 0.937 1.00 0.00 H new ATOM 0 HA GLN A 71 16.828 4.897 -0.232 1.00 0.00 H new ATOM 0 HB2 GLN A 71 14.505 5.010 1.710 1.00 0.00 H new ATOM 0 HB3 GLN A 71 15.411 6.454 1.302 1.00 0.00 H new ATOM 0 HG2 GLN A 71 13.447 6.343 -0.096 1.00 0.00 H new ATOM 0 HG3 GLN A 71 14.867 6.114 -1.097 1.00 0.00 H new ATOM 0 HE21 GLN A 71 11.799 4.981 -0.382 1.00 0.00 H new ATOM 0 HE22 GLN A 71 11.915 3.376 -1.112 1.00 0.00 H new ATOM 1270 N GLN B 5 3.346 -11.493 2.374 1.00 0.00 N ATOM 1271 CA GLN B 5 3.046 -10.076 2.545 1.00 0.00 C ATOM 1272 C GLN B 5 1.872 -9.648 1.669 1.00 0.00 C ATOM 1273 O GLN B 5 1.768 -10.052 0.511 1.00 0.00 O ATOM 1274 CB GLN B 5 4.277 -9.232 2.204 1.00 0.00 C ATOM 1275 CG GLN B 5 4.890 -9.564 0.851 1.00 0.00 C ATOM 1276 CD GLN B 5 5.798 -10.783 0.882 1.00 0.00 C ATOM 1277 OE1 GLN B 5 6.232 -11.270 -0.163 1.00 0.00 O ATOM 1278 NE2 GLN B 5 6.110 -11.273 2.079 1.00 0.00 N ATOM 0 HA GLN B 5 2.772 -9.916 3.588 1.00 0.00 H new ATOM 0 HB2 GLN B 5 3.999 -8.178 2.219 1.00 0.00 H new ATOM 0 HB3 GLN B 5 5.030 -9.374 2.979 1.00 0.00 H new ATOM 0 HG2 GLN B 5 4.090 -9.734 0.130 1.00 0.00 H new ATOM 0 HG3 GLN B 5 5.460 -8.705 0.498 1.00 0.00 H new ATOM 0 HE21 GLN B 5 5.730 -10.841 2.922 1.00 0.00 H new ATOM 0 HE22 GLN B 5 6.729 -12.080 2.154 1.00 0.00 H new ATOM 1287 N THR B 6 0.991 -8.826 2.235 1.00 0.00 N ATOM 1288 CA THR B 6 -0.182 -8.337 1.517 1.00 0.00 C ATOM 1289 C THR B 6 -0.574 -6.938 1.992 1.00 0.00 C ATOM 1290 O THR B 6 0.250 -6.212 2.545 1.00 0.00 O ATOM 1291 CB THR B 6 -1.382 -9.288 1.705 1.00 0.00 C ATOM 1292 OG1 THR B 6 -1.581 -9.550 3.099 1.00 0.00 O ATOM 1293 CG2 THR B 6 -1.166 -10.599 0.964 1.00 0.00 C ATOM 0 H THR B 6 1.069 -8.484 3.193 1.00 0.00 H new ATOM 0 HA THR B 6 0.082 -8.296 0.460 1.00 0.00 H new ATOM 0 HB THR B 6 -2.267 -8.803 1.292 1.00 0.00 H new ATOM 0 HG1 THR B 6 -1.966 -10.444 3.212 1.00 0.00 H new ATOM 0 HG21 THR B 6 -2.028 -11.249 1.115 1.00 0.00 H new ATOM 0 HG22 THR B 6 -1.044 -10.399 -0.101 1.00 0.00 H new ATOM 0 HG23 THR B 6 -0.271 -11.090 1.346 1.00 0.00 H new ATOM 1301 N ALA B 7 -1.838 -6.573 1.778 1.00 0.00 N ATOM 1302 CA ALA B 7 -2.349 -5.265 2.187 1.00 0.00 C ATOM 1303 C ALA B 7 -3.814 -5.112 1.786 1.00 0.00 C ATOM 1304 O ALA B 7 -4.182 -5.359 0.638 1.00 0.00 O ATOM 1305 CB ALA B 7 -1.512 -4.144 1.582 1.00 0.00 C ATOM 0 H ALA B 7 -2.530 -7.168 1.322 1.00 0.00 H new ATOM 0 HA ALA B 7 -2.278 -5.197 3.273 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -1.910 -3.180 1.900 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -0.480 -4.239 1.918 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -1.547 -4.210 0.495 1.00 0.00 H new ATOM 1311 N ARG B 8 -4.646 -4.714 2.743 1.00 0.00 N ATOM 1312 CA ARG B 8 -6.075 -4.540 2.499 1.00 0.00 C ATOM 1313 C ARG B 8 -6.359 -3.327 1.620 1.00 0.00 C ATOM 1314 O ARG B 8 -5.734 -2.277 1.768 1.00 0.00 O ATOM 1315 CB ARG B 8 -6.824 -4.397 3.821 1.00 0.00 C ATOM 1316 CG ARG B 8 -6.701 -5.613 4.722 1.00 0.00 C ATOM 1317 CD ARG B 8 -7.424 -5.401 6.042 1.00 0.00 C ATOM 1318 NE ARG B 8 -6.909 -4.244 6.768 1.00 0.00 N ATOM 1319 CZ ARG B 8 -7.381 -3.841 7.943 1.00 0.00 C ATOM 1320 NH1 ARG B 8 -8.375 -4.500 8.524 1.00 0.00 N ATOM 1321 NH2 ARG B 8 -6.859 -2.776 8.539 1.00 0.00 N ATOM 0 H ARG B 8 -4.355 -4.505 3.698 1.00 0.00 H new ATOM 0 HA ARG B 8 -6.423 -5.428 1.972 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.446 -3.523 4.351 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.878 -4.213 3.614 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -7.113 -6.486 4.216 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -5.648 -5.822 4.912 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.489 -5.266 5.854 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -7.319 -6.293 6.660 1.00 0.00 H new ATOM 0 HE ARG B 8 -6.144 -3.715 6.350 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -8.779 -5.318 8.069 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -8.735 -4.188 9.426 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -6.095 -2.266 8.095 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -7.222 -2.467 9.441 1.00 0.00 H new