USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 443 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 31 THR OG1 : rot 135:sc= 0.853 USER MOD Set 1.2: A 33 CYS SG : rot -180:sc= 0.797 USER MOD Set 1.3: A 35 HIS :FLIP no HE2:sc= 0.0542 F(o=-1.3,f=-0.45) USER MOD Set 1.4: A 52 CYS SG : rot 64:sc= -0.789 USER MOD Set 1.5: A 55 CYS SG : rot -55:sc= -1.36 USER MOD Set 2.1: A 18 CYS SG : rot 99:sc= 1.58 USER MOD Set 2.2: A 21 CYS SG : rot -47:sc= -0.587! USER MOD Set 2.3: A 38 CYS SG : rot 93:sc= -0.105 USER MOD Set 2.4: A 41 CYS SG : rot 160:sc= -0.351 USER MOD Single : A 23 GLN : amide:sc= -2.6! C(o=-2.6!,f=-3.1!) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.459 K(o=-0.46,f=-1.3!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -8.1! C(o=-8.1!,f=-8.8!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0413 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= -0.408 X(o=-0.41,f=0) USER MOD Single : A 59 THR OG1 : rot -59:sc= 0.0317 USER MOD Single : A 64 ASN : amide:sc= 0.591 K(o=0.59,f=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 MET CE :methyl -117:sc= -5.49! (180deg=-8.93!) USER MOD ----------------------------------------------------------------- ATOM 144 N ILE A 14 -1.881 -11.654 4.458 1.00 0.00 N ATOM 145 CA ILE A 14 -2.245 -10.248 4.332 1.00 0.00 C ATOM 146 C ILE A 14 -2.886 -9.730 5.615 1.00 0.00 C ATOM 147 O ILE A 14 -3.773 -10.358 6.193 1.00 0.00 O ATOM 148 CB ILE A 14 -3.215 -10.020 3.158 1.00 0.00 C ATOM 149 CG1 ILE A 14 -2.567 -10.455 1.841 1.00 0.00 C ATOM 150 CG2 ILE A 14 -3.632 -8.559 3.092 1.00 0.00 C ATOM 151 CD1 ILE A 14 -3.486 -10.330 0.646 1.00 0.00 C ATOM 0 HA ILE A 14 -1.323 -9.699 4.141 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.107 -10.625 3.320 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.675 -9.853 1.668 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.240 -11.491 1.931 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.318 -8.414 2.257 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.128 -8.280 4.022 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -2.750 -7.935 2.950 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.961 -10.655 -0.252 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.367 -10.954 0.798 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.793 -9.291 0.530 1.00 0.00 H new ATOM 163 N PRO A 15 -2.429 -8.554 6.071 1.00 0.00 N ATOM 164 CA PRO A 15 -2.945 -7.923 7.289 1.00 0.00 C ATOM 165 C PRO A 15 -4.372 -7.413 7.118 1.00 0.00 C ATOM 166 O PRO A 15 -4.823 -7.165 5.999 1.00 0.00 O ATOM 167 CB PRO A 15 -1.983 -6.754 7.519 1.00 0.00 C ATOM 168 CG PRO A 15 -1.440 -6.440 6.168 1.00 0.00 C ATOM 169 CD PRO A 15 -1.372 -7.750 5.433 1.00 0.00 C ATOM 0 HA PRO A 15 -2.992 -8.624 8.122 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.499 -5.895 7.948 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.187 -7.027 8.212 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.082 -5.732 5.644 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.454 -5.982 6.241 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.553 -7.622 4.366 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.393 -8.218 5.536 1.00 0.00 H new ATOM 177 N PHE A 16 -5.078 -7.257 8.233 1.00 0.00 N ATOM 178 CA PHE A 16 -6.454 -6.776 8.205 1.00 0.00 C ATOM 179 C PHE A 16 -6.529 -5.314 8.637 1.00 0.00 C ATOM 180 O PHE A 16 -7.292 -4.528 8.076 1.00 0.00 O ATOM 181 CB PHE A 16 -7.335 -7.634 9.115 1.00 0.00 C ATOM 182 CG PHE A 16 -8.773 -7.685 8.684 1.00 0.00 C ATOM 183 CD1 PHE A 16 -9.148 -8.400 7.558 1.00 0.00 C ATOM 184 CD2 PHE A 16 -9.750 -7.018 9.405 1.00 0.00 C ATOM 185 CE1 PHE A 16 -10.470 -8.447 7.158 1.00 0.00 C ATOM 186 CE2 PHE A 16 -11.074 -7.062 9.011 1.00 0.00 C ATOM 187 CZ PHE A 16 -11.435 -7.778 7.887 1.00 0.00 C ATOM 0 H PHE A 16 -4.720 -7.457 9.167 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.818 -6.853 7.180 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -6.936 -8.648 9.142 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -7.282 -7.243 10.131 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -8.398 -8.927 6.986 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -9.474 -6.457 10.285 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -10.749 -9.006 6.277 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -11.826 -6.537 9.582 1.00 0.00 H new ATOM 0 HZ PHE A 16 -12.469 -7.815 7.578 1.00 0.00 H new ATOM 197 N ARG A 17 -5.731 -4.959 9.639 1.00 0.00 N ATOM 198 CA ARG A 17 -5.708 -3.593 10.148 1.00 0.00 C ATOM 199 C ARG A 17 -4.274 -3.088 10.283 1.00 0.00 C ATOM 200 O ARG A 17 -3.325 -3.872 10.277 1.00 0.00 O ATOM 201 CB ARG A 17 -6.416 -3.519 11.503 1.00 0.00 C ATOM 202 CG ARG A 17 -5.572 -4.029 12.659 1.00 0.00 C ATOM 203 CD ARG A 17 -6.062 -3.480 13.990 1.00 0.00 C ATOM 204 NE ARG A 17 -7.152 -4.278 14.544 1.00 0.00 N ATOM 205 CZ ARG A 17 -6.967 -5.321 15.345 1.00 0.00 C ATOM 206 NH1 ARG A 17 -5.740 -5.690 15.684 1.00 0.00 N ATOM 207 NH2 ARG A 17 -8.010 -5.997 15.808 1.00 0.00 N ATOM 0 H ARG A 17 -5.093 -5.598 10.114 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.234 -2.957 9.436 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.699 -2.485 11.699 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.338 -4.098 11.454 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.602 -5.118 12.680 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.532 -3.742 12.506 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.234 -3.456 14.699 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.397 -2.452 13.856 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.109 -4.020 14.302 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.936 -5.173 15.330 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.600 -6.491 16.299 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.956 -5.716 15.549 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.866 -6.798 16.423 1.00 0.00 H new ATOM 221 N CYS A 18 -4.125 -1.773 10.405 1.00 0.00 N ATOM 222 CA CYS A 18 -2.808 -1.162 10.540 1.00 0.00 C ATOM 223 C CYS A 18 -2.108 -1.653 11.804 1.00 0.00 C ATOM 224 O CYS A 18 -2.746 -2.184 12.714 1.00 0.00 O ATOM 225 CB CYS A 18 -2.931 0.363 10.571 1.00 0.00 C ATOM 226 SG CYS A 18 -1.343 1.233 10.774 1.00 0.00 S ATOM 0 H CYS A 18 -4.900 -1.110 10.413 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.209 -1.454 9.677 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.401 0.698 9.646 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.595 0.647 11.387 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.921 1.642 9.614 1.00 0.00 H new ATOM 231 N PHE A 19 -0.793 -1.470 11.854 1.00 0.00 N ATOM 232 CA PHE A 19 -0.005 -1.895 13.006 1.00 0.00 C ATOM 233 C PHE A 19 0.544 -0.689 13.763 1.00 0.00 C ATOM 234 O PHE A 19 0.747 -0.746 14.977 1.00 0.00 O ATOM 235 CB PHE A 19 1.146 -2.798 12.558 1.00 0.00 C ATOM 236 CG PHE A 19 1.670 -2.467 11.190 1.00 0.00 C ATOM 237 CD1 PHE A 19 0.999 -2.892 10.055 1.00 0.00 C ATOM 238 CD2 PHE A 19 2.835 -1.732 11.040 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.478 -2.589 8.795 1.00 0.00 C ATOM 240 CE2 PHE A 19 3.319 -1.426 9.782 1.00 0.00 C ATOM 241 CZ PHE A 19 2.641 -1.856 8.658 1.00 0.00 C ATOM 0 H PHE A 19 -0.250 -1.030 11.111 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.658 -2.456 13.675 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.960 -2.720 13.279 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.809 -3.835 12.568 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.090 -3.467 10.156 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.370 -1.395 11.915 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.944 -2.925 7.918 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.227 -0.851 9.678 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.019 -1.620 7.674 1.00 0.00 H new ATOM 251 N ILE A 20 0.782 0.399 13.039 1.00 0.00 N ATOM 252 CA ILE A 20 1.307 1.618 13.642 1.00 0.00 C ATOM 253 C ILE A 20 0.295 2.236 14.601 1.00 0.00 C ATOM 254 O ILE A 20 0.666 2.810 15.625 1.00 0.00 O ATOM 255 CB ILE A 20 1.684 2.658 12.571 1.00 0.00 C ATOM 256 CG1 ILE A 20 2.791 2.113 11.666 1.00 0.00 C ATOM 257 CG2 ILE A 20 2.122 3.959 13.227 1.00 0.00 C ATOM 258 CD1 ILE A 20 2.882 2.818 10.331 1.00 0.00 C ATOM 0 H ILE A 20 0.620 0.462 12.034 1.00 0.00 H new ATOM 0 HA ILE A 20 2.203 1.337 14.195 1.00 0.00 H new ATOM 0 HB ILE A 20 0.806 2.860 11.958 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.747 2.203 12.181 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.619 1.050 11.496 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.385 4.684 12.457 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.306 4.353 13.833 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.989 3.773 13.861 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.688 2.380 9.742 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.939 2.706 9.796 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.085 3.877 10.492 1.00 0.00 H new ATOM 270 N CYS A 21 -0.984 2.113 14.264 1.00 0.00 N ATOM 271 CA CYS A 21 -2.050 2.658 15.095 1.00 0.00 C ATOM 272 C CYS A 21 -2.985 1.551 15.575 1.00 0.00 C ATOM 273 O CYS A 21 -3.797 1.758 16.477 1.00 0.00 O ATOM 274 CB CYS A 21 -2.844 3.710 14.318 1.00 0.00 C ATOM 275 SG CYS A 21 -3.464 3.132 12.705 1.00 0.00 S ATOM 0 H CYS A 21 -1.308 1.640 13.420 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.594 3.128 15.966 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.689 4.034 14.925 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.212 4.584 14.160 1.00 0.00 H new ATOM 0 HG CYS A 21 -2.508 2.526 12.064 1.00 0.00 H new ATOM 280 N ARG A 22 -2.864 0.376 14.965 1.00 0.00 N ATOM 281 CA ARG A 22 -3.699 -0.762 15.329 1.00 0.00 C ATOM 282 C ARG A 22 -5.170 -0.470 15.049 1.00 0.00 C ATOM 283 O ARG A 22 -6.053 -0.937 15.768 1.00 0.00 O ATOM 284 CB ARG A 22 -3.509 -1.109 16.807 1.00 0.00 C ATOM 285 CG ARG A 22 -2.088 -1.516 17.160 1.00 0.00 C ATOM 286 CD ARG A 22 -1.723 -2.857 16.543 1.00 0.00 C ATOM 287 NE ARG A 22 -0.459 -3.372 17.062 1.00 0.00 N ATOM 288 CZ ARG A 22 0.211 -4.374 16.503 1.00 0.00 C ATOM 289 NH1 ARG A 22 -0.260 -4.965 15.414 1.00 0.00 N ATOM 290 NH2 ARG A 22 1.355 -4.786 17.034 1.00 0.00 N ATOM 0 H ARG A 22 -2.196 0.188 14.217 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.394 -1.613 14.720 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.792 -0.248 17.413 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.186 -1.921 17.071 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.392 -0.753 16.811 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.983 -1.572 18.243 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.517 -3.576 16.743 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.654 -2.751 15.460 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.069 -2.939 17.899 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.139 -4.651 15.003 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.257 -5.734 14.987 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.721 -4.333 17.872 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.869 -5.555 16.604 1.00 0.00 H new ATOM 304 N GLN A 23 -5.424 0.305 13.999 1.00 0.00 N ATOM 305 CA GLN A 23 -6.788 0.660 13.625 1.00 0.00 C ATOM 306 C GLN A 23 -7.104 0.191 12.209 1.00 0.00 C ATOM 307 O GLN A 23 -6.232 -0.318 11.504 1.00 0.00 O ATOM 308 CB GLN A 23 -6.991 2.172 13.731 1.00 0.00 C ATOM 309 CG GLN A 23 -6.035 2.848 14.701 1.00 0.00 C ATOM 310 CD GLN A 23 -6.478 2.717 16.144 1.00 0.00 C ATOM 311 OE1 GLN A 23 -7.537 2.160 16.433 1.00 0.00 O ATOM 312 NE2 GLN A 23 -5.667 3.231 17.062 1.00 0.00 N ATOM 0 H GLN A 23 -4.704 0.699 13.393 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.468 0.160 14.314 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.868 2.617 12.743 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -8.015 2.371 14.045 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.042 2.413 14.589 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.951 3.904 14.445 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.798 3.684 16.779 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.913 3.172 18.050 1.00 0.00 H new ATOM 321 N ALA A 24 -8.356 0.365 11.798 1.00 0.00 N ATOM 322 CA ALA A 24 -8.786 -0.039 10.466 1.00 0.00 C ATOM 323 C ALA A 24 -7.951 0.645 9.388 1.00 0.00 C ATOM 324 O ALA A 24 -7.835 1.871 9.365 1.00 0.00 O ATOM 325 CB ALA A 24 -10.262 0.273 10.270 1.00 0.00 C ATOM 0 H ALA A 24 -9.090 0.783 12.369 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.638 -1.115 10.375 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -10.569 -0.034 9.270 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.850 -0.267 11.012 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.426 1.344 10.387 1.00 0.00 H new ATOM 331 N PHE A 25 -7.372 -0.154 8.498 1.00 0.00 N ATOM 332 CA PHE A 25 -6.547 0.375 7.419 1.00 0.00 C ATOM 333 C PHE A 25 -7.253 1.526 6.709 1.00 0.00 C ATOM 334 O PHE A 25 -8.267 1.327 6.040 1.00 0.00 O ATOM 335 CB PHE A 25 -6.212 -0.730 6.415 1.00 0.00 C ATOM 336 CG PHE A 25 -4.964 -1.493 6.757 1.00 0.00 C ATOM 337 CD1 PHE A 25 -3.788 -0.825 7.054 1.00 0.00 C ATOM 338 CD2 PHE A 25 -4.968 -2.878 6.781 1.00 0.00 C ATOM 339 CE1 PHE A 25 -2.638 -1.524 7.370 1.00 0.00 C ATOM 340 CE2 PHE A 25 -3.822 -3.583 7.097 1.00 0.00 C ATOM 341 CZ PHE A 25 -2.655 -2.905 7.390 1.00 0.00 C ATOM 0 H PHE A 25 -7.459 -1.170 8.503 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.622 0.753 7.855 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.050 -1.425 6.359 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.098 -0.288 5.425 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.769 0.255 7.039 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.877 -3.413 6.550 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.727 -0.991 7.601 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -3.839 -4.663 7.115 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.757 -3.454 7.634 1.00 0.00 H new ATOM 351 N GLN A 26 -6.709 2.730 6.859 1.00 0.00 N ATOM 352 CA GLN A 26 -7.287 3.913 6.234 1.00 0.00 C ATOM 353 C GLN A 26 -6.388 4.432 5.116 1.00 0.00 C ATOM 354 O GLN A 26 -5.334 5.012 5.374 1.00 0.00 O ATOM 355 CB GLN A 26 -7.510 5.010 7.276 1.00 0.00 C ATOM 356 CG GLN A 26 -8.303 6.196 6.751 1.00 0.00 C ATOM 357 CD GLN A 26 -8.997 6.968 7.855 1.00 0.00 C ATOM 358 OE1 GLN A 26 -8.381 7.330 8.858 1.00 0.00 O ATOM 359 NE2 GLN A 26 -10.288 7.226 7.677 1.00 0.00 N ATOM 0 H GLN A 26 -5.869 2.911 7.408 1.00 0.00 H new ATOM 0 HA GLN A 26 -8.248 3.632 5.802 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -8.033 4.585 8.133 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.542 5.361 7.635 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.634 6.865 6.210 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -9.047 5.843 6.036 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -10.760 6.907 6.831 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.807 7.743 8.387 1.00 0.00 H new ATOM 368 N ASN A 27 -6.812 4.219 3.875 1.00 0.00 N ATOM 369 CA ASN A 27 -6.044 4.665 2.718 1.00 0.00 C ATOM 370 C ASN A 27 -4.629 4.097 2.752 1.00 0.00 C ATOM 371 O ASN A 27 -3.639 4.821 2.645 1.00 0.00 O ATOM 372 CB ASN A 27 -5.991 6.194 2.674 1.00 0.00 C ATOM 373 CG ASN A 27 -7.268 6.832 3.186 1.00 0.00 C ATOM 374 OD1 ASN A 27 -8.352 6.263 3.061 1.00 0.00 O ATOM 375 ND2 ASN A 27 -7.144 8.020 3.766 1.00 0.00 N ATOM 0 H ASN A 27 -7.683 3.741 3.644 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.542 4.299 1.820 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.149 6.543 3.272 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.811 6.519 1.649 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.968 8.498 4.130 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.225 8.454 3.848 1.00 0.00 H new ATOM 382 N PRO A 28 -4.529 2.768 2.904 1.00 0.00 N ATOM 383 CA PRO A 28 -3.240 2.072 2.955 1.00 0.00 C ATOM 384 C PRO A 28 -2.529 2.070 1.606 1.00 0.00 C ATOM 385 O PRO A 28 -3.165 1.959 0.558 1.00 0.00 O ATOM 386 CB PRO A 28 -3.622 0.646 3.360 1.00 0.00 C ATOM 387 CG PRO A 28 -5.030 0.486 2.901 1.00 0.00 C ATOM 388 CD PRO A 28 -5.666 1.842 3.038 1.00 0.00 C ATOM 0 HA PRO A 28 -2.544 2.553 3.643 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -2.967 -0.088 2.891 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.538 0.505 4.438 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -5.067 0.140 1.868 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.555 -0.254 3.504 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -6.417 2.013 2.267 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.166 1.956 4.000 1.00 0.00 H new ATOM 396 N VAL A 29 -1.205 2.192 1.639 1.00 0.00 N ATOM 397 CA VAL A 29 -0.407 2.203 0.419 1.00 0.00 C ATOM 398 C VAL A 29 0.635 1.090 0.434 1.00 0.00 C ATOM 399 O VAL A 29 1.221 0.788 1.473 1.00 0.00 O ATOM 400 CB VAL A 29 0.304 3.555 0.225 1.00 0.00 C ATOM 401 CG1 VAL A 29 -0.708 4.657 -0.050 1.00 0.00 C ATOM 402 CG2 VAL A 29 1.151 3.890 1.444 1.00 0.00 C ATOM 0 H VAL A 29 -0.663 2.285 2.498 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.095 2.041 -0.411 1.00 0.00 H new ATOM 0 HB VAL A 29 0.964 3.478 -0.639 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.186 5.605 -0.184 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.268 4.419 -0.955 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.396 4.738 0.792 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.647 4.849 1.290 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.513 3.949 2.326 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.901 3.113 1.590 1.00 0.00 H new ATOM 412 N VAL A 30 0.861 0.483 -0.727 1.00 0.00 N ATOM 413 CA VAL A 30 1.834 -0.596 -0.848 1.00 0.00 C ATOM 414 C VAL A 30 3.224 -0.051 -1.158 1.00 0.00 C ATOM 415 O VAL A 30 3.393 0.781 -2.051 1.00 0.00 O ATOM 416 CB VAL A 30 1.430 -1.595 -1.949 1.00 0.00 C ATOM 417 CG1 VAL A 30 1.554 -0.955 -3.323 1.00 0.00 C ATOM 418 CG2 VAL A 30 2.276 -2.856 -1.860 1.00 0.00 C ATOM 0 H VAL A 30 0.384 0.720 -1.597 1.00 0.00 H new ATOM 0 HA VAL A 30 1.855 -1.112 0.112 1.00 0.00 H new ATOM 0 HB VAL A 30 0.387 -1.873 -1.798 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.264 -1.676 -4.088 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.901 -0.084 -3.379 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.586 -0.645 -3.488 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.977 -3.551 -2.645 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.328 -2.598 -1.985 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.130 -3.324 -0.886 1.00 0.00 H new ATOM 428 N THR A 31 4.218 -0.524 -0.413 1.00 0.00 N ATOM 429 CA THR A 31 5.594 -0.084 -0.607 1.00 0.00 C ATOM 430 C THR A 31 6.421 -1.157 -1.306 1.00 0.00 C ATOM 431 O THR A 31 5.926 -2.245 -1.600 1.00 0.00 O ATOM 432 CB THR A 31 6.264 0.272 0.733 1.00 0.00 C ATOM 433 OG1 THR A 31 5.935 -0.710 1.722 1.00 0.00 O ATOM 434 CG2 THR A 31 5.822 1.648 1.210 1.00 0.00 C ATOM 0 H THR A 31 4.096 -1.212 0.330 1.00 0.00 H new ATOM 0 HA THR A 31 5.555 0.807 -1.234 1.00 0.00 H new ATOM 0 HB THR A 31 7.343 0.286 0.582 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.743 -0.959 2.217 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.308 1.878 2.158 1.00 0.00 H new ATOM 0 HG22 THR A 31 6.100 2.397 0.469 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.740 1.656 1.345 1.00 0.00 H new ATOM 442 N LYS A 32 7.686 -0.844 -1.570 1.00 0.00 N ATOM 443 CA LYS A 32 8.584 -1.782 -2.233 1.00 0.00 C ATOM 444 C LYS A 32 8.799 -3.026 -1.378 1.00 0.00 C ATOM 445 O LYS A 32 9.065 -4.111 -1.897 1.00 0.00 O ATOM 446 CB LYS A 32 9.928 -1.112 -2.526 1.00 0.00 C ATOM 447 CG LYS A 32 9.861 -0.070 -3.628 1.00 0.00 C ATOM 448 CD LYS A 32 11.238 0.230 -4.197 1.00 0.00 C ATOM 449 CE LYS A 32 11.154 0.707 -5.639 1.00 0.00 C ATOM 450 NZ LYS A 32 12.503 0.921 -6.232 1.00 0.00 N ATOM 0 H LYS A 32 8.112 0.052 -1.335 1.00 0.00 H new ATOM 0 HA LYS A 32 8.123 -2.085 -3.173 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.296 -0.641 -1.614 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.653 -1.877 -2.805 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.206 -0.423 -4.425 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.420 0.847 -3.237 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.726 0.991 -3.589 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.857 -0.665 -4.144 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.608 -0.026 -6.233 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.587 1.637 -5.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.403 1.246 -7.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.015 1.639 -5.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 13.035 0.028 -6.215 1.00 0.00 H new ATOM 464 N CYS A 33 8.682 -2.863 -0.064 1.00 0.00 N ATOM 465 CA CYS A 33 8.862 -3.973 0.864 1.00 0.00 C ATOM 466 C CYS A 33 7.602 -4.830 0.939 1.00 0.00 C ATOM 467 O CYS A 33 7.477 -5.693 1.808 1.00 0.00 O ATOM 468 CB CYS A 33 9.220 -3.448 2.256 1.00 0.00 C ATOM 469 SG CYS A 33 8.179 -2.063 2.818 1.00 0.00 S ATOM 0 H CYS A 33 8.463 -1.972 0.382 1.00 0.00 H new ATOM 0 HA CYS A 33 9.679 -4.593 0.496 1.00 0.00 H new ATOM 0 HB2 CYS A 33 9.138 -4.265 2.973 1.00 0.00 H new ATOM 0 HB3 CYS A 33 10.262 -3.128 2.255 1.00 0.00 H new ATOM 0 HG CYS A 33 8.557 -1.690 4.004 1.00 0.00 H new ATOM 474 N ARG A 34 6.671 -4.585 0.023 1.00 0.00 N ATOM 475 CA ARG A 34 5.420 -5.333 -0.014 1.00 0.00 C ATOM 476 C ARG A 34 4.657 -5.181 1.298 1.00 0.00 C ATOM 477 O ARG A 34 4.115 -6.151 1.829 1.00 0.00 O ATOM 478 CB ARG A 34 5.694 -6.813 -0.290 1.00 0.00 C ATOM 479 CG ARG A 34 5.871 -7.135 -1.764 1.00 0.00 C ATOM 480 CD ARG A 34 4.555 -7.029 -2.520 1.00 0.00 C ATOM 481 NE ARG A 34 4.669 -7.522 -3.890 1.00 0.00 N ATOM 482 CZ ARG A 34 3.634 -7.945 -4.607 1.00 0.00 C ATOM 483 NH1 ARG A 34 2.415 -7.935 -4.087 1.00 0.00 N ATOM 484 NH2 ARG A 34 3.819 -8.379 -5.848 1.00 0.00 N ATOM 0 H ARG A 34 6.759 -3.874 -0.703 1.00 0.00 H new ATOM 0 HA ARG A 34 4.807 -4.928 -0.819 1.00 0.00 H new ATOM 0 HB2 ARG A 34 6.592 -7.114 0.249 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.870 -7.406 0.106 1.00 0.00 H new ATOM 0 HG2 ARG A 34 6.599 -6.452 -2.202 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.274 -8.142 -1.872 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.788 -7.597 -1.993 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.228 -5.989 -2.535 1.00 0.00 H new ATOM 0 HE ARG A 34 5.594 -7.543 -4.320 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.270 -7.602 -3.134 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.622 -8.260 -4.640 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.756 -8.388 -6.251 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.024 -8.704 -6.398 1.00 0.00 H new ATOM 498 N HIS A 35 4.619 -3.958 1.817 1.00 0.00 N ATOM 499 CA HIS A 35 3.923 -3.679 3.068 1.00 0.00 C ATOM 500 C HIS A 35 2.875 -2.587 2.874 1.00 0.00 C ATOM 501 O HIS A 35 2.899 -1.860 1.881 1.00 0.00 O ATOM 502 CB HIS A 35 4.919 -3.260 4.149 1.00 0.00 C ATOM 503 CG HIS A 35 5.717 -4.400 4.703 1.00 0.00 C ATOM 504 ND1 HIS A 35 5.584 -5.737 4.537 1.00 0.00 N flip ATOM 505 CD2 HIS A 35 6.798 -4.226 5.540 1.00 0.00 C flip ATOM 506 CE1 HIS A 35 6.578 -6.340 5.268 1.00 0.00 C flip ATOM 507 NE2 HIS A 35 7.297 -5.406 5.863 1.00 0.00 N flip ATOM 0 H HIS A 35 5.062 -3.144 1.391 1.00 0.00 H new ATOM 0 HA HIS A 35 3.418 -4.591 3.385 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.601 -2.517 3.735 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.378 -2.777 4.963 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.877 -6.209 3.974 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.178 -3.274 5.879 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.744 -7.404 5.344 1.00 0.00 H new ATOM 515 N TYR A 36 1.957 -2.479 3.828 1.00 0.00 N ATOM 516 CA TYR A 36 0.899 -1.479 3.761 1.00 0.00 C ATOM 517 C TYR A 36 0.878 -0.622 5.023 1.00 0.00 C ATOM 518 O TYR A 36 1.189 -1.097 6.115 1.00 0.00 O ATOM 519 CB TYR A 36 -0.460 -2.155 3.568 1.00 0.00 C ATOM 520 CG TYR A 36 -0.428 -3.311 2.595 1.00 0.00 C ATOM 521 CD1 TYR A 36 -0.493 -3.093 1.224 1.00 0.00 C ATOM 522 CD2 TYR A 36 -0.335 -4.622 3.046 1.00 0.00 C ATOM 523 CE1 TYR A 36 -0.465 -4.147 0.331 1.00 0.00 C ATOM 524 CE2 TYR A 36 -0.305 -5.682 2.160 1.00 0.00 C ATOM 525 CZ TYR A 36 -0.370 -5.439 0.804 1.00 0.00 C ATOM 526 OH TYR A 36 -0.342 -6.492 -0.082 1.00 0.00 O ATOM 0 H TYR A 36 1.925 -3.072 4.657 1.00 0.00 H new ATOM 0 HA TYR A 36 1.100 -0.832 2.907 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.819 -2.513 4.533 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -1.178 -1.414 3.216 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.567 -2.082 0.850 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.285 -4.816 4.107 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.517 -3.960 -0.731 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.231 -6.695 2.527 1.00 0.00 H new ATOM 0 HH TYR A 36 -0.272 -7.335 0.413 1.00 0.00 H new ATOM 536 N PHE A 37 0.510 0.645 4.864 1.00 0.00 N ATOM 537 CA PHE A 37 0.449 1.571 5.989 1.00 0.00 C ATOM 538 C PHE A 37 -0.526 2.709 5.705 1.00 0.00 C ATOM 539 O PHE A 37 -0.617 3.197 4.578 1.00 0.00 O ATOM 540 CB PHE A 37 1.839 2.137 6.288 1.00 0.00 C ATOM 541 CG PHE A 37 2.952 1.165 6.020 1.00 0.00 C ATOM 542 CD1 PHE A 37 3.240 0.759 4.727 1.00 0.00 C ATOM 543 CD2 PHE A 37 3.711 0.656 7.062 1.00 0.00 C ATOM 544 CE1 PHE A 37 4.264 -0.136 4.478 1.00 0.00 C ATOM 545 CE2 PHE A 37 4.736 -0.238 6.819 1.00 0.00 C ATOM 546 CZ PHE A 37 5.012 -0.635 5.525 1.00 0.00 C ATOM 0 H PHE A 37 0.249 1.054 3.967 1.00 0.00 H new ATOM 0 HA PHE A 37 0.094 1.021 6.860 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.996 3.032 5.685 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.880 2.445 7.333 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.658 1.146 3.904 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.499 0.962 8.076 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.478 -0.444 3.465 1.00 0.00 H new ATOM 0 HE2 PHE A 37 5.321 -0.626 7.640 1.00 0.00 H new ATOM 0 HZ PHE A 37 5.812 -1.335 5.333 1.00 0.00 H new ATOM 556 N CYS A 38 -1.254 3.128 6.734 1.00 0.00 N ATOM 557 CA CYS A 38 -2.224 4.208 6.597 1.00 0.00 C ATOM 558 C CYS A 38 -1.593 5.422 5.921 1.00 0.00 C ATOM 559 O CYS A 38 -0.508 5.862 6.301 1.00 0.00 O ATOM 560 CB CYS A 38 -2.776 4.603 7.968 1.00 0.00 C ATOM 561 SG CYS A 38 -3.366 3.198 8.965 1.00 0.00 S ATOM 0 H CYS A 38 -1.191 2.736 7.673 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.043 3.851 5.973 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.999 5.128 8.523 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.597 5.306 7.828 1.00 0.00 H new ATOM 0 HG CYS A 38 -2.403 2.772 9.727 1.00 0.00 H new ATOM 566 N GLU A 39 -2.282 5.959 4.919 1.00 0.00 N ATOM 567 CA GLU A 39 -1.789 7.121 4.190 1.00 0.00 C ATOM 568 C GLU A 39 -1.172 8.140 5.144 1.00 0.00 C ATOM 569 O GLU A 39 -0.198 8.813 4.807 1.00 0.00 O ATOM 570 CB GLU A 39 -2.923 7.772 3.395 1.00 0.00 C ATOM 571 CG GLU A 39 -2.532 9.085 2.739 1.00 0.00 C ATOM 572 CD GLU A 39 -2.823 10.286 3.619 1.00 0.00 C ATOM 573 OE1 GLU A 39 -3.462 10.106 4.676 1.00 0.00 O ATOM 574 OE2 GLU A 39 -2.410 11.405 3.250 1.00 0.00 O ATOM 0 H GLU A 39 -3.183 5.608 4.594 1.00 0.00 H new ATOM 0 HA GLU A 39 -1.018 6.783 3.498 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.261 7.078 2.626 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.768 7.946 4.061 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.469 9.064 2.499 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.070 9.191 1.797 1.00 0.00 H new ATOM 581 N SER A 40 -1.748 8.249 6.337 1.00 0.00 N ATOM 582 CA SER A 40 -1.259 9.188 7.339 1.00 0.00 C ATOM 583 C SER A 40 -0.025 8.635 8.046 1.00 0.00 C ATOM 584 O SER A 40 0.976 9.334 8.210 1.00 0.00 O ATOM 585 CB SER A 40 -2.355 9.490 8.364 1.00 0.00 C ATOM 586 OG SER A 40 -1.819 10.124 9.512 1.00 0.00 O ATOM 0 H SER A 40 -2.554 7.698 6.633 1.00 0.00 H new ATOM 0 HA SER A 40 -0.982 10.111 6.831 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.113 10.129 7.912 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.851 8.564 8.654 1.00 0.00 H new ATOM 0 HG SER A 40 -2.539 10.308 10.151 1.00 0.00 H new ATOM 592 N CYS A 41 -0.104 7.376 8.462 1.00 0.00 N ATOM 593 CA CYS A 41 1.005 6.727 9.151 1.00 0.00 C ATOM 594 C CYS A 41 2.261 6.731 8.285 1.00 0.00 C ATOM 595 O CYS A 41 3.344 7.092 8.745 1.00 0.00 O ATOM 596 CB CYS A 41 0.632 5.290 9.522 1.00 0.00 C ATOM 597 SG CYS A 41 -0.493 5.159 10.948 1.00 0.00 S ATOM 0 H CYS A 41 -0.925 6.784 8.334 1.00 0.00 H new ATOM 0 HA CYS A 41 1.212 7.288 10.062 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.166 4.813 8.660 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.544 4.734 9.740 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.082 4.000 10.931 1.00 0.00 H new ATOM 602 N ALA A 42 2.108 6.326 7.028 1.00 0.00 N ATOM 603 CA ALA A 42 3.228 6.285 6.097 1.00 0.00 C ATOM 604 C ALA A 42 3.878 7.657 5.958 1.00 0.00 C ATOM 605 O ALA A 42 5.080 7.811 6.176 1.00 0.00 O ATOM 606 CB ALA A 42 2.766 5.778 4.738 1.00 0.00 C ATOM 0 H ALA A 42 1.219 6.022 6.632 1.00 0.00 H new ATOM 0 HA ALA A 42 3.974 5.598 6.495 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.613 5.752 4.052 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.355 4.774 4.845 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.999 6.444 4.343 1.00 0.00 H new ATOM 612 N LEU A 43 3.076 8.652 5.595 1.00 0.00 N ATOM 613 CA LEU A 43 3.574 10.013 5.426 1.00 0.00 C ATOM 614 C LEU A 43 4.175 10.538 6.726 1.00 0.00 C ATOM 615 O LEU A 43 5.337 10.940 6.765 1.00 0.00 O ATOM 616 CB LEU A 43 2.445 10.936 4.965 1.00 0.00 C ATOM 617 CG LEU A 43 1.821 10.607 3.608 1.00 0.00 C ATOM 618 CD1 LEU A 43 0.561 11.429 3.387 1.00 0.00 C ATOM 619 CD2 LEU A 43 2.822 10.850 2.488 1.00 0.00 C ATOM 0 H LEU A 43 2.079 8.542 5.412 1.00 0.00 H new ATOM 0 HA LEU A 43 4.355 9.996 4.666 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.658 10.918 5.718 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.828 11.956 4.929 1.00 0.00 H new ATOM 0 HG LEU A 43 1.548 9.552 3.601 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.131 11.182 2.417 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.162 11.205 4.172 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.809 12.490 3.414 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.361 10.611 1.530 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.127 11.897 2.493 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.697 10.217 2.638 1.00 0.00 H new ATOM 631 N GLU A 44 3.377 10.527 7.789 1.00 0.00 N ATOM 632 CA GLU A 44 3.832 11.001 9.091 1.00 0.00 C ATOM 633 C GLU A 44 5.142 10.326 9.487 1.00 0.00 C ATOM 634 O GLU A 44 6.143 10.994 9.748 1.00 0.00 O ATOM 635 CB GLU A 44 2.766 10.735 10.156 1.00 0.00 C ATOM 636 CG GLU A 44 3.107 11.319 11.517 1.00 0.00 C ATOM 637 CD GLU A 44 2.794 12.800 11.612 1.00 0.00 C ATOM 638 OE1 GLU A 44 3.438 13.590 10.890 1.00 0.00 O ATOM 639 OE2 GLU A 44 1.905 13.168 12.408 1.00 0.00 O ATOM 0 H GLU A 44 2.413 10.195 7.774 1.00 0.00 H new ATOM 0 HA GLU A 44 4.003 12.075 9.019 1.00 0.00 H new ATOM 0 HB2 GLU A 44 1.816 11.151 9.819 1.00 0.00 H new ATOM 0 HB3 GLU A 44 2.625 9.659 10.257 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.551 10.784 12.287 1.00 0.00 H new ATOM 0 HG3 GLU A 44 4.166 11.162 11.721 1.00 0.00 H new ATOM 646 N HIS A 45 5.127 8.998 9.531 1.00 0.00 N ATOM 647 CA HIS A 45 6.314 8.232 9.896 1.00 0.00 C ATOM 648 C HIS A 45 7.492 8.593 8.996 1.00 0.00 C ATOM 649 O HIS A 45 8.609 8.800 9.471 1.00 0.00 O ATOM 650 CB HIS A 45 6.027 6.733 9.802 1.00 0.00 C ATOM 651 CG HIS A 45 6.900 5.900 10.690 1.00 0.00 C ATOM 652 ND1 HIS A 45 7.104 6.181 12.024 1.00 0.00 N ATOM 653 CD2 HIS A 45 7.623 4.785 10.427 1.00 0.00 C ATOM 654 CE1 HIS A 45 7.916 5.278 12.544 1.00 0.00 C ATOM 655 NE2 HIS A 45 8.245 4.419 11.595 1.00 0.00 N ATOM 0 H HIS A 45 4.307 8.430 9.319 1.00 0.00 H new ATOM 0 HA HIS A 45 6.575 8.481 10.924 1.00 0.00 H new ATOM 0 HB2 HIS A 45 4.983 6.554 10.061 1.00 0.00 H new ATOM 0 HB3 HIS A 45 6.159 6.410 8.769 1.00 0.00 H new ATOM 0 HD2 HIS A 45 7.696 4.278 9.476 1.00 0.00 H new ATOM 0 HE1 HIS A 45 8.253 5.247 13.569 1.00 0.00 H new ATOM 0 HE2 HIS A 45 8.861 3.615 11.711 1.00 0.00 H new ATOM 663 N PHE A 46 7.235 8.668 7.694 1.00 0.00 N ATOM 664 CA PHE A 46 8.274 9.003 6.728 1.00 0.00 C ATOM 665 C PHE A 46 9.029 10.259 7.154 1.00 0.00 C ATOM 666 O PHE A 46 10.257 10.312 7.085 1.00 0.00 O ATOM 667 CB PHE A 46 7.664 9.207 5.340 1.00 0.00 C ATOM 668 CG PHE A 46 8.580 9.908 4.379 1.00 0.00 C ATOM 669 CD1 PHE A 46 9.853 9.418 4.132 1.00 0.00 C ATOM 670 CD2 PHE A 46 8.170 11.056 3.722 1.00 0.00 C ATOM 671 CE1 PHE A 46 10.699 10.060 3.248 1.00 0.00 C ATOM 672 CE2 PHE A 46 9.012 11.703 2.836 1.00 0.00 C ATOM 673 CZ PHE A 46 10.278 11.204 2.600 1.00 0.00 C ATOM 0 H PHE A 46 6.316 8.501 7.284 1.00 0.00 H new ATOM 0 HA PHE A 46 8.979 8.173 6.689 1.00 0.00 H new ATOM 0 HB2 PHE A 46 7.390 8.236 4.926 1.00 0.00 H new ATOM 0 HB3 PHE A 46 6.744 9.783 5.438 1.00 0.00 H new ATOM 0 HD1 PHE A 46 10.188 8.524 4.637 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.181 11.451 3.904 1.00 0.00 H new ATOM 0 HE1 PHE A 46 11.688 9.667 3.064 1.00 0.00 H new ATOM 0 HE2 PHE A 46 8.680 12.597 2.329 1.00 0.00 H new ATOM 0 HZ PHE A 46 10.938 11.708 1.909 1.00 0.00 H new ATOM 683 N ARG A 47 8.284 11.268 7.594 1.00 0.00 N ATOM 684 CA ARG A 47 8.881 12.525 8.030 1.00 0.00 C ATOM 685 C ARG A 47 9.962 12.278 9.079 1.00 0.00 C ATOM 686 O ARG A 47 11.107 12.696 8.915 1.00 0.00 O ATOM 687 CB ARG A 47 7.807 13.455 8.596 1.00 0.00 C ATOM 688 CG ARG A 47 6.932 14.095 7.531 1.00 0.00 C ATOM 689 CD ARG A 47 5.888 15.014 8.146 1.00 0.00 C ATOM 690 NE ARG A 47 6.390 16.374 8.317 1.00 0.00 N ATOM 691 CZ ARG A 47 6.433 17.270 7.338 1.00 0.00 C ATOM 692 NH1 ARG A 47 6.007 16.951 6.124 1.00 0.00 N ATOM 693 NH2 ARG A 47 6.903 18.489 7.572 1.00 0.00 N ATOM 0 H ARG A 47 7.266 11.240 7.658 1.00 0.00 H new ATOM 0 HA ARG A 47 9.342 13.000 7.164 1.00 0.00 H new ATOM 0 HB2 ARG A 47 7.175 12.891 9.282 1.00 0.00 H new ATOM 0 HB3 ARG A 47 8.289 14.240 9.178 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.555 14.662 6.839 1.00 0.00 H new ATOM 0 HG3 ARG A 47 6.437 13.317 6.950 1.00 0.00 H new ATOM 0 HD2 ARG A 47 5.002 15.032 7.512 1.00 0.00 H new ATOM 0 HD3 ARG A 47 5.580 14.617 9.113 1.00 0.00 H new ATOM 0 HE ARG A 47 6.726 16.651 9.239 1.00 0.00 H new ATOM 0 HH11 ARG A 47 5.645 16.015 5.940 1.00 0.00 H new ATOM 0 HH12 ARG A 47 6.041 17.641 5.374 1.00 0.00 H new ATOM 0 HH21 ARG A 47 7.232 18.738 8.505 1.00 0.00 H new ATOM 0 HH22 ARG A 47 6.935 19.176 6.819 1.00 0.00 H new ATOM 707 N ALA A 48 9.587 11.598 10.158 1.00 0.00 N ATOM 708 CA ALA A 48 10.523 11.295 11.233 1.00 0.00 C ATOM 709 C ALA A 48 11.559 10.269 10.786 1.00 0.00 C ATOM 710 O ALA A 48 12.759 10.545 10.777 1.00 0.00 O ATOM 711 CB ALA A 48 9.775 10.793 12.459 1.00 0.00 C ATOM 0 H ALA A 48 8.642 11.247 10.310 1.00 0.00 H new ATOM 0 HA ALA A 48 11.049 12.214 11.493 1.00 0.00 H new ATOM 0 HB1 ALA A 48 10.487 10.571 13.254 1.00 0.00 H new ATOM 0 HB2 ALA A 48 9.079 11.559 12.799 1.00 0.00 H new ATOM 0 HB3 ALA A 48 9.223 9.889 12.203 1.00 0.00 H new ATOM 717 N THR A 49 11.088 9.082 10.416 1.00 0.00 N ATOM 718 CA THR A 49 11.973 8.014 9.970 1.00 0.00 C ATOM 719 C THR A 49 11.820 7.761 8.474 1.00 0.00 C ATOM 720 O THR A 49 10.759 7.364 7.993 1.00 0.00 O ATOM 721 CB THR A 49 11.700 6.703 10.731 1.00 0.00 C ATOM 722 OG1 THR A 49 12.443 5.630 10.141 1.00 0.00 O ATOM 723 CG2 THR A 49 10.216 6.368 10.716 1.00 0.00 C ATOM 0 H THR A 49 10.098 8.837 10.417 1.00 0.00 H new ATOM 0 HA THR A 49 12.992 8.341 10.178 1.00 0.00 H new ATOM 0 HB THR A 49 12.016 6.837 11.766 1.00 0.00 H new ATOM 0 HG1 THR A 49 12.265 4.800 10.632 1.00 0.00 H new ATOM 0 HG21 THR A 49 10.047 5.438 11.259 1.00 0.00 H new ATOM 0 HG22 THR A 49 9.656 7.173 11.192 1.00 0.00 H new ATOM 0 HG23 THR A 49 9.880 6.252 9.686 1.00 0.00 H new ATOM 731 N PRO A 50 12.904 7.995 7.719 1.00 0.00 N ATOM 732 CA PRO A 50 12.914 7.798 6.267 1.00 0.00 C ATOM 733 C PRO A 50 12.844 6.325 5.881 1.00 0.00 C ATOM 734 O PRO A 50 12.895 5.979 4.701 1.00 0.00 O ATOM 735 CB PRO A 50 14.255 8.400 5.837 1.00 0.00 C ATOM 736 CG PRO A 50 15.119 8.301 7.046 1.00 0.00 C ATOM 737 CD PRO A 50 14.202 8.470 8.226 1.00 0.00 C ATOM 0 HA PRO A 50 12.050 8.259 5.787 1.00 0.00 H new ATOM 0 HB2 PRO A 50 14.684 7.852 4.998 1.00 0.00 H new ATOM 0 HB3 PRO A 50 14.140 9.435 5.516 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.629 7.339 7.083 1.00 0.00 H new ATOM 0 HG3 PRO A 50 15.891 9.071 7.038 1.00 0.00 H new ATOM 0 HD2 PRO A 50 14.537 7.885 9.083 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.151 9.510 8.550 1.00 0.00 H new ATOM 745 N ARG A 51 12.725 5.460 6.884 1.00 0.00 N ATOM 746 CA ARG A 51 12.648 4.024 6.649 1.00 0.00 C ATOM 747 C ARG A 51 11.299 3.471 7.099 1.00 0.00 C ATOM 748 O ARG A 51 10.500 4.178 7.713 1.00 0.00 O ATOM 749 CB ARG A 51 13.778 3.303 7.387 1.00 0.00 C ATOM 750 CG ARG A 51 15.155 3.880 7.104 1.00 0.00 C ATOM 751 CD ARG A 51 16.251 2.857 7.357 1.00 0.00 C ATOM 752 NE ARG A 51 17.574 3.376 7.020 1.00 0.00 N ATOM 753 CZ ARG A 51 18.614 2.603 6.728 1.00 0.00 C ATOM 754 NH1 ARG A 51 18.486 1.284 6.731 1.00 0.00 N ATOM 755 NH2 ARG A 51 19.786 3.151 6.432 1.00 0.00 N ATOM 0 H ARG A 51 12.680 5.730 7.867 1.00 0.00 H new ATOM 0 HA ARG A 51 12.754 3.851 5.578 1.00 0.00 H new ATOM 0 HB2 ARG A 51 13.588 3.349 8.459 1.00 0.00 H new ATOM 0 HB3 ARG A 51 13.770 2.250 7.106 1.00 0.00 H new ATOM 0 HG2 ARG A 51 15.203 4.218 6.069 1.00 0.00 H new ATOM 0 HG3 ARG A 51 15.320 4.755 7.733 1.00 0.00 H new ATOM 0 HD2 ARG A 51 16.235 2.560 8.406 1.00 0.00 H new ATOM 0 HD3 ARG A 51 16.053 1.961 6.769 1.00 0.00 H new ATOM 0 HE ARG A 51 17.707 4.387 7.008 1.00 0.00 H new ATOM 0 HH11 ARG A 51 17.587 0.859 6.958 1.00 0.00 H new ATOM 0 HH12 ARG A 51 19.287 0.693 6.506 1.00 0.00 H new ATOM 0 HH21 ARG A 51 19.888 4.166 6.429 1.00 0.00 H new ATOM 0 HH22 ARG A 51 20.585 2.557 6.208 1.00 0.00 H new ATOM 769 N CYS A 52 11.052 2.203 6.788 1.00 0.00 N ATOM 770 CA CYS A 52 9.800 1.554 7.159 1.00 0.00 C ATOM 771 C CYS A 52 9.677 1.434 8.675 1.00 0.00 C ATOM 772 O CYS A 52 10.633 1.689 9.408 1.00 0.00 O ATOM 773 CB CYS A 52 9.710 0.168 6.517 1.00 0.00 C ATOM 774 SG CYS A 52 8.032 -0.543 6.516 1.00 0.00 S ATOM 0 H CYS A 52 11.703 1.604 6.280 1.00 0.00 H new ATOM 0 HA CYS A 52 8.978 2.170 6.794 1.00 0.00 H new ATOM 0 HB2 CYS A 52 10.067 0.232 5.489 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.380 -0.510 7.046 1.00 0.00 H new ATOM 0 HG CYS A 52 7.251 0.188 5.778 1.00 0.00 H new ATOM 779 N TYR A 53 8.495 1.045 9.138 1.00 0.00 N ATOM 780 CA TYR A 53 8.246 0.893 10.567 1.00 0.00 C ATOM 781 C TYR A 53 8.299 -0.576 10.976 1.00 0.00 C ATOM 782 O TYR A 53 8.530 -0.899 12.141 1.00 0.00 O ATOM 783 CB TYR A 53 6.885 1.487 10.935 1.00 0.00 C ATOM 784 CG TYR A 53 6.413 1.107 12.320 1.00 0.00 C ATOM 785 CD1 TYR A 53 6.906 1.755 13.445 1.00 0.00 C ATOM 786 CD2 TYR A 53 5.474 0.098 12.502 1.00 0.00 C ATOM 787 CE1 TYR A 53 6.477 1.410 14.713 1.00 0.00 C ATOM 788 CE2 TYR A 53 5.039 -0.252 13.766 1.00 0.00 C ATOM 789 CZ TYR A 53 5.544 0.407 14.868 1.00 0.00 C ATOM 790 OH TYR A 53 5.114 0.059 16.128 1.00 0.00 O ATOM 0 H TYR A 53 7.694 0.829 8.545 1.00 0.00 H new ATOM 0 HA TYR A 53 9.027 1.430 11.105 1.00 0.00 H new ATOM 0 HB2 TYR A 53 6.941 2.573 10.865 1.00 0.00 H new ATOM 0 HB3 TYR A 53 6.145 1.158 10.205 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.637 2.542 13.327 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.078 -0.421 11.641 1.00 0.00 H new ATOM 0 HE1 TYR A 53 6.871 1.924 15.578 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.308 -1.037 13.891 1.00 0.00 H new ATOM 0 HH TYR A 53 4.456 -0.664 16.061 1.00 0.00 H new ATOM 800 N ILE A 54 8.085 -1.461 10.008 1.00 0.00 N ATOM 801 CA ILE A 54 8.110 -2.895 10.266 1.00 0.00 C ATOM 802 C ILE A 54 9.439 -3.508 9.836 1.00 0.00 C ATOM 803 O ILE A 54 10.127 -4.145 10.633 1.00 0.00 O ATOM 804 CB ILE A 54 6.964 -3.619 9.535 1.00 0.00 C ATOM 805 CG1 ILE A 54 5.631 -3.349 10.237 1.00 0.00 C ATOM 806 CG2 ILE A 54 7.240 -5.113 9.466 1.00 0.00 C ATOM 807 CD1 ILE A 54 4.439 -3.939 9.517 1.00 0.00 C ATOM 0 H ILE A 54 7.892 -1.210 9.038 1.00 0.00 H new ATOM 0 HA ILE A 54 7.983 -3.024 11.341 1.00 0.00 H new ATOM 0 HB ILE A 54 6.901 -3.234 8.517 1.00 0.00 H new ATOM 0 HG12 ILE A 54 5.673 -3.756 11.247 1.00 0.00 H new ATOM 0 HG13 ILE A 54 5.491 -2.272 10.332 1.00 0.00 H new ATOM 0 HG21 ILE A 54 6.421 -5.611 8.947 1.00 0.00 H new ATOM 0 HG22 ILE A 54 8.171 -5.286 8.926 1.00 0.00 H new ATOM 0 HG23 ILE A 54 7.326 -5.514 10.476 1.00 0.00 H new ATOM 0 HD11 ILE A 54 3.529 -3.709 10.071 1.00 0.00 H new ATOM 0 HD12 ILE A 54 4.372 -3.514 8.516 1.00 0.00 H new ATOM 0 HD13 ILE A 54 4.556 -5.020 9.445 1.00 0.00 H new ATOM 819 N CYS A 55 9.794 -3.308 8.572 1.00 0.00 N ATOM 820 CA CYS A 55 11.041 -3.839 8.035 1.00 0.00 C ATOM 821 C CYS A 55 12.169 -2.819 8.168 1.00 0.00 C ATOM 822 O CYS A 55 13.340 -3.144 7.970 1.00 0.00 O ATOM 823 CB CYS A 55 10.864 -4.229 6.566 1.00 0.00 C ATOM 824 SG CYS A 55 10.539 -2.822 5.456 1.00 0.00 S ATOM 0 H CYS A 55 9.236 -2.782 7.900 1.00 0.00 H new ATOM 0 HA CYS A 55 11.306 -4.726 8.611 1.00 0.00 H new ATOM 0 HB2 CYS A 55 11.763 -4.745 6.228 1.00 0.00 H new ATOM 0 HB3 CYS A 55 10.040 -4.938 6.486 1.00 0.00 H new ATOM 0 HG CYS A 55 9.507 -2.159 5.886 1.00 0.00 H new ATOM 829 N ASP A 56 11.807 -1.586 8.505 1.00 0.00 N ATOM 830 CA ASP A 56 12.787 -0.519 8.667 1.00 0.00 C ATOM 831 C ASP A 56 13.728 -0.459 7.468 1.00 0.00 C ATOM 832 O ASP A 56 14.948 -0.409 7.626 1.00 0.00 O ATOM 833 CB ASP A 56 13.591 -0.725 9.952 1.00 0.00 C ATOM 834 CG ASP A 56 12.710 -0.764 11.185 1.00 0.00 C ATOM 835 OD1 ASP A 56 12.088 -1.817 11.437 1.00 0.00 O ATOM 836 OD2 ASP A 56 12.643 0.259 11.899 1.00 0.00 O ATOM 0 H ASP A 56 10.842 -1.301 8.671 1.00 0.00 H new ATOM 0 HA ASP A 56 12.249 0.427 8.732 1.00 0.00 H new ATOM 0 HB2 ASP A 56 14.153 -1.656 9.881 1.00 0.00 H new ATOM 0 HB3 ASP A 56 14.319 0.079 10.055 1.00 0.00 H new ATOM 841 N GLN A 57 13.153 -0.466 6.270 1.00 0.00 N ATOM 842 CA GLN A 57 13.941 -0.415 5.044 1.00 0.00 C ATOM 843 C GLN A 57 13.899 0.979 4.427 1.00 0.00 C ATOM 844 O GLN A 57 12.980 1.763 4.667 1.00 0.00 O ATOM 845 CB GLN A 57 13.427 -1.446 4.038 1.00 0.00 C ATOM 846 CG GLN A 57 13.924 -2.858 4.306 1.00 0.00 C ATOM 847 CD GLN A 57 14.067 -3.677 3.038 1.00 0.00 C ATOM 848 OE1 GLN A 57 14.932 -4.547 2.942 1.00 0.00 O ATOM 849 NE2 GLN A 57 13.215 -3.402 2.057 1.00 0.00 N ATOM 0 H GLN A 57 12.145 -0.506 6.122 1.00 0.00 H new ATOM 0 HA GLN A 57 14.975 -0.649 5.297 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.337 -1.444 4.053 1.00 0.00 H new ATOM 0 HB3 GLN A 57 13.732 -1.147 3.035 1.00 0.00 H new ATOM 0 HG2 GLN A 57 14.887 -2.810 4.813 1.00 0.00 H new ATOM 0 HG3 GLN A 57 13.232 -3.360 4.982 1.00 0.00 H new ATOM 0 HE21 GLN A 57 12.514 -2.672 2.180 1.00 0.00 H new ATOM 0 HE22 GLN A 57 13.262 -3.921 1.180 1.00 0.00 H new ATOM 858 N PRO A 58 14.916 1.298 3.614 1.00 0.00 N ATOM 859 CA PRO A 58 15.018 2.599 2.946 1.00 0.00 C ATOM 860 C PRO A 58 13.964 2.776 1.858 1.00 0.00 C ATOM 861 O PRO A 58 14.196 2.447 0.694 1.00 0.00 O ATOM 862 CB PRO A 58 16.420 2.575 2.333 1.00 0.00 C ATOM 863 CG PRO A 58 16.729 1.129 2.150 1.00 0.00 C ATOM 864 CD PRO A 58 16.046 0.413 3.283 1.00 0.00 C ATOM 0 HA PRO A 58 14.855 3.426 3.637 1.00 0.00 H new ATOM 0 HB2 PRO A 58 16.446 3.109 1.383 1.00 0.00 H new ATOM 0 HB3 PRO A 58 17.147 3.055 2.988 1.00 0.00 H new ATOM 0 HG2 PRO A 58 16.366 0.771 1.187 1.00 0.00 H new ATOM 0 HG3 PRO A 58 17.805 0.954 2.170 1.00 0.00 H new ATOM 0 HD2 PRO A 58 15.706 -0.579 2.985 1.00 0.00 H new ATOM 0 HD3 PRO A 58 16.714 0.278 4.134 1.00 0.00 H new ATOM 872 N THR A 59 12.804 3.299 2.243 1.00 0.00 N ATOM 873 CA THR A 59 11.714 3.519 1.301 1.00 0.00 C ATOM 874 C THR A 59 12.066 4.613 0.299 1.00 0.00 C ATOM 875 O THR A 59 11.778 4.494 -0.891 1.00 0.00 O ATOM 876 CB THR A 59 10.412 3.905 2.028 1.00 0.00 C ATOM 877 OG1 THR A 59 10.591 5.139 2.732 1.00 0.00 O ATOM 878 CG2 THR A 59 9.994 2.815 3.004 1.00 0.00 C ATOM 0 H THR A 59 12.595 3.578 3.202 1.00 0.00 H new ATOM 0 HA THR A 59 11.560 2.579 0.771 1.00 0.00 H new ATOM 0 HB THR A 59 9.627 4.024 1.282 1.00 0.00 H new ATOM 0 HG1 THR A 59 11.323 5.045 3.377 1.00 0.00 H new ATOM 0 HG21 THR A 59 9.072 3.110 3.506 1.00 0.00 H new ATOM 0 HG22 THR A 59 9.830 1.884 2.461 1.00 0.00 H new ATOM 0 HG23 THR A 59 10.780 2.669 3.745 1.00 0.00 H new ATOM 886 N GLY A 60 12.693 5.678 0.788 1.00 0.00 N ATOM 887 CA GLY A 60 13.075 6.778 -0.079 1.00 0.00 C ATOM 888 C GLY A 60 11.890 7.627 -0.494 1.00 0.00 C ATOM 889 O GLY A 60 11.842 8.133 -1.614 1.00 0.00 O ATOM 0 H GLY A 60 12.944 5.799 1.769 1.00 0.00 H new ATOM 0 HA2 GLY A 60 13.805 7.404 0.434 1.00 0.00 H new ATOM 0 HA3 GLY A 60 13.564 6.382 -0.969 1.00 0.00 H new ATOM 893 N GLY A 61 10.929 7.783 0.411 1.00 0.00 N ATOM 894 CA GLY A 61 9.750 8.576 0.114 1.00 0.00 C ATOM 895 C GLY A 61 8.940 8.002 -1.032 1.00 0.00 C ATOM 896 O GLY A 61 8.452 8.743 -1.887 1.00 0.00 O ATOM 0 H GLY A 61 10.946 7.374 1.345 1.00 0.00 H new ATOM 0 HA2 GLY A 61 9.123 8.637 1.004 1.00 0.00 H new ATOM 0 HA3 GLY A 61 10.053 9.594 -0.133 1.00 0.00 H new ATOM 900 N ILE A 62 8.799 6.682 -1.052 1.00 0.00 N ATOM 901 CA ILE A 62 8.043 6.010 -2.102 1.00 0.00 C ATOM 902 C ILE A 62 6.814 5.309 -1.533 1.00 0.00 C ATOM 903 O ILE A 62 6.913 4.540 -0.576 1.00 0.00 O ATOM 904 CB ILE A 62 8.910 4.979 -2.848 1.00 0.00 C ATOM 905 CG1 ILE A 62 10.132 5.659 -3.467 1.00 0.00 C ATOM 906 CG2 ILE A 62 8.090 4.273 -3.918 1.00 0.00 C ATOM 907 CD1 ILE A 62 11.189 4.687 -3.942 1.00 0.00 C ATOM 0 H ILE A 62 9.198 6.056 -0.353 1.00 0.00 H new ATOM 0 HA ILE A 62 7.725 6.781 -2.804 1.00 0.00 H new ATOM 0 HB ILE A 62 9.257 4.233 -2.133 1.00 0.00 H new ATOM 0 HG12 ILE A 62 9.809 6.272 -4.309 1.00 0.00 H new ATOM 0 HG13 ILE A 62 10.573 6.333 -2.733 1.00 0.00 H new ATOM 0 HG21 ILE A 62 8.716 3.547 -4.437 1.00 0.00 H new ATOM 0 HG22 ILE A 62 7.249 3.759 -3.452 1.00 0.00 H new ATOM 0 HG23 ILE A 62 7.716 5.006 -4.633 1.00 0.00 H new ATOM 0 HD11 ILE A 62 12.026 5.240 -4.369 1.00 0.00 H new ATOM 0 HD12 ILE A 62 11.540 4.091 -3.100 1.00 0.00 H new ATOM 0 HD13 ILE A 62 10.764 4.029 -4.700 1.00 0.00 H new ATOM 919 N PHE A 63 5.657 5.578 -2.128 1.00 0.00 N ATOM 920 CA PHE A 63 4.408 4.972 -1.681 1.00 0.00 C ATOM 921 C PHE A 63 3.418 4.851 -2.836 1.00 0.00 C ATOM 922 O PHE A 63 3.099 5.837 -3.499 1.00 0.00 O ATOM 923 CB PHE A 63 3.792 5.798 -0.551 1.00 0.00 C ATOM 924 CG PHE A 63 4.722 6.015 0.609 1.00 0.00 C ATOM 925 CD1 PHE A 63 4.831 5.068 1.613 1.00 0.00 C ATOM 926 CD2 PHE A 63 5.487 7.167 0.694 1.00 0.00 C ATOM 927 CE1 PHE A 63 5.685 5.265 2.682 1.00 0.00 C ATOM 928 CE2 PHE A 63 6.344 7.370 1.760 1.00 0.00 C ATOM 929 CZ PHE A 63 6.443 6.418 2.754 1.00 0.00 C ATOM 0 H PHE A 63 5.558 6.212 -2.921 1.00 0.00 H new ATOM 0 HA PHE A 63 4.631 3.971 -1.311 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.484 6.766 -0.946 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.891 5.298 -0.196 1.00 0.00 H new ATOM 0 HD1 PHE A 63 4.242 4.164 1.560 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.413 7.915 -0.081 1.00 0.00 H new ATOM 0 HE1 PHE A 63 5.760 4.519 3.459 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.935 8.272 1.815 1.00 0.00 H new ATOM 0 HZ PHE A 63 7.112 6.574 3.587 1.00 0.00 H new ATOM 939 N ASN A 64 2.938 3.635 -3.071 1.00 0.00 N ATOM 940 CA ASN A 64 1.985 3.383 -4.146 1.00 0.00 C ATOM 941 C ASN A 64 0.601 3.070 -3.585 1.00 0.00 C ATOM 942 O ASN A 64 0.457 2.459 -2.526 1.00 0.00 O ATOM 943 CB ASN A 64 2.466 2.225 -5.022 1.00 0.00 C ATOM 944 CG ASN A 64 3.946 2.317 -5.340 1.00 0.00 C ATOM 945 OD1 ASN A 64 4.341 2.915 -6.341 1.00 0.00 O ATOM 946 ND2 ASN A 64 4.773 1.723 -4.487 1.00 0.00 N ATOM 0 H ASN A 64 3.193 2.808 -2.531 1.00 0.00 H new ATOM 0 HA ASN A 64 1.916 4.285 -4.754 1.00 0.00 H new ATOM 0 HB2 ASN A 64 2.264 1.281 -4.515 1.00 0.00 H new ATOM 0 HB3 ASN A 64 1.897 2.216 -5.952 1.00 0.00 H new ATOM 0 HD21 ASN A 64 5.780 1.751 -4.649 1.00 0.00 H new ATOM 0 HD22 ASN A 64 4.401 1.238 -3.670 1.00 0.00 H new ATOM 953 N PRO A 65 -0.442 3.498 -4.311 1.00 0.00 N ATOM 954 CA PRO A 65 -1.833 3.274 -3.906 1.00 0.00 C ATOM 955 C PRO A 65 -2.238 1.808 -4.009 1.00 0.00 C ATOM 956 O PRO A 65 -2.354 1.262 -5.105 1.00 0.00 O ATOM 957 CB PRO A 65 -2.633 4.121 -4.900 1.00 0.00 C ATOM 958 CG PRO A 65 -1.757 4.223 -6.100 1.00 0.00 C ATOM 959 CD PRO A 65 -0.345 4.234 -5.583 1.00 0.00 C ATOM 0 HA PRO A 65 -2.002 3.543 -2.863 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -3.586 3.651 -5.144 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -2.859 5.105 -4.490 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -1.919 3.382 -6.774 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -1.973 5.130 -6.665 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.341 3.748 -6.277 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.020 5.250 -5.433 1.00 0.00 H new ATOM 967 N ALA A 66 -2.452 1.176 -2.859 1.00 0.00 N ATOM 968 CA ALA A 66 -2.847 -0.227 -2.821 1.00 0.00 C ATOM 969 C ALA A 66 -4.361 -0.375 -2.928 1.00 0.00 C ATOM 970 O ALA A 66 -4.967 -1.184 -2.226 1.00 0.00 O ATOM 971 CB ALA A 66 -2.339 -0.883 -1.545 1.00 0.00 C ATOM 0 H ALA A 66 -2.358 1.613 -1.942 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.399 -0.729 -3.678 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -2.641 -1.930 -1.529 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -1.251 -0.818 -1.511 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -2.760 -0.371 -0.680 1.00 0.00 H new ATOM 977 N LYS A 67 -4.966 0.413 -3.810 1.00 0.00 N ATOM 978 CA LYS A 67 -6.410 0.370 -4.010 1.00 0.00 C ATOM 979 C LYS A 67 -6.901 -1.069 -4.124 1.00 0.00 C ATOM 980 O LYS A 67 -7.928 -1.431 -3.550 1.00 0.00 O ATOM 981 CB LYS A 67 -6.794 1.152 -5.268 1.00 0.00 C ATOM 982 CG LYS A 67 -6.701 2.659 -5.101 1.00 0.00 C ATOM 983 CD LYS A 67 -8.002 3.244 -4.578 1.00 0.00 C ATOM 984 CE LYS A 67 -8.201 4.675 -5.053 1.00 0.00 C ATOM 985 NZ LYS A 67 -8.760 4.728 -6.433 1.00 0.00 N ATOM 0 H LYS A 67 -4.479 1.089 -4.398 1.00 0.00 H new ATOM 0 HA LYS A 67 -6.886 0.830 -3.144 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -6.145 0.845 -6.088 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -7.813 0.889 -5.552 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -5.890 2.900 -4.413 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -6.454 3.117 -6.059 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -8.838 2.629 -4.911 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -8.002 3.218 -3.488 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -8.872 5.195 -4.369 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -7.247 5.202 -5.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -8.881 5.720 -6.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -8.108 4.254 -7.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -9.682 4.247 -6.453 1.00 0.00 H new ATOM 999 N GLU A 68 -6.160 -1.886 -4.866 1.00 0.00 N ATOM 1000 CA GLU A 68 -6.521 -3.286 -5.052 1.00 0.00 C ATOM 1001 C GLU A 68 -6.659 -3.996 -3.709 1.00 0.00 C ATOM 1002 O GLU A 68 -7.739 -4.470 -3.352 1.00 0.00 O ATOM 1003 CB GLU A 68 -5.473 -3.996 -5.912 1.00 0.00 C ATOM 1004 CG GLU A 68 -5.554 -3.643 -7.387 1.00 0.00 C ATOM 1005 CD GLU A 68 -6.826 -4.150 -8.039 1.00 0.00 C ATOM 1006 OE1 GLU A 68 -7.335 -5.205 -7.608 1.00 0.00 O ATOM 1007 OE2 GLU A 68 -7.312 -3.490 -8.981 1.00 0.00 O ATOM 0 H GLU A 68 -5.307 -1.602 -5.348 1.00 0.00 H new ATOM 0 HA GLU A 68 -7.484 -3.321 -5.562 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -4.480 -3.744 -5.541 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -5.592 -5.074 -5.798 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -5.498 -2.560 -7.501 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -4.692 -4.063 -7.905 1.00 0.00 H new ATOM 1014 N LEU A 69 -5.559 -4.067 -2.968 1.00 0.00 N ATOM 1015 CA LEU A 69 -5.555 -4.720 -1.663 1.00 0.00 C ATOM 1016 C LEU A 69 -6.881 -4.500 -0.941 1.00 0.00 C ATOM 1017 O LEU A 69 -7.507 -5.450 -0.471 1.00 0.00 O ATOM 1018 CB LEU A 69 -4.402 -4.190 -0.809 1.00 0.00 C ATOM 1019 CG LEU A 69 -4.345 -4.699 0.631 1.00 0.00 C ATOM 1020 CD1 LEU A 69 -4.061 -6.193 0.658 1.00 0.00 C ATOM 1021 CD2 LEU A 69 -3.291 -3.940 1.424 1.00 0.00 C ATOM 0 H LEU A 69 -4.658 -3.680 -3.248 1.00 0.00 H new ATOM 0 HA LEU A 69 -5.420 -5.790 -1.820 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -3.464 -4.446 -1.301 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -4.463 -3.102 -0.787 1.00 0.00 H new ATOM 0 HG LEU A 69 -5.316 -4.526 1.096 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -4.024 -6.538 1.691 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.851 -6.723 0.127 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -3.104 -6.390 0.175 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.265 -4.316 2.447 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.315 -4.081 0.960 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.538 -2.878 1.434 1.00 0.00 H new ATOM 1033 N MET A 70 -7.303 -3.243 -0.859 1.00 0.00 N ATOM 1034 CA MET A 70 -8.556 -2.899 -0.197 1.00 0.00 C ATOM 1035 C MET A 70 -9.746 -3.493 -0.944 1.00 0.00 C ATOM 1036 O MET A 70 -10.612 -4.129 -0.345 1.00 0.00 O ATOM 1037 CB MET A 70 -8.706 -1.380 -0.099 1.00 0.00 C ATOM 1038 CG MET A 70 -7.669 -0.723 0.796 1.00 0.00 C ATOM 1039 SD MET A 70 -7.520 -1.535 2.399 1.00 0.00 S ATOM 1040 CE MET A 70 -6.033 -2.502 2.152 1.00 0.00 C ATOM 0 H MET A 70 -6.796 -2.445 -1.243 1.00 0.00 H new ATOM 0 HA MET A 70 -8.534 -3.319 0.808 1.00 0.00 H new ATOM 0 HB2 MET A 70 -8.635 -0.951 -1.099 1.00 0.00 H new ATOM 0 HB3 MET A 70 -9.701 -1.145 0.279 1.00 0.00 H new ATOM 0 HG2 MET A 70 -6.701 -0.737 0.295 1.00 0.00 H new ATOM 0 HG3 MET A 70 -7.935 0.323 0.946 1.00 0.00 H new ATOM 0 HE1 MET A 70 -6.272 -3.563 2.229 1.00 0.00 H new ATOM 0 HE2 MET A 70 -5.623 -2.293 1.164 1.00 0.00 H new ATOM 0 HE3 MET A 70 -5.298 -2.239 2.912 1.00 0.00 H new