USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 324 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 10 GLN : amide:sc=-0.00973 X(o=-0.0097,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -155:sc= -1.2 USER MOD Single : A 25 HIS : no HD1:sc= -9.92! C(o=-9.9!,f=-8.2!) USER MOD Single : A 27 THR OG1 : rot 170:sc= -0.785 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -4.42! C(o=-4.4!,f=-6.5!) USER MOD Single : A 33 ASN : amide:sc= -0.887 K(o=-0.89,f=-2.8!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.674 X(o=-0.67,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.328 -3.170 6.505 1.00 0.00 N ATOM 130 CA GLN A 10 5.040 -3.620 5.154 1.00 0.00 C ATOM 131 C GLN A 10 4.888 -2.420 4.216 1.00 0.00 C ATOM 132 O GLN A 10 5.172 -2.520 3.024 1.00 0.00 O ATOM 133 CB GLN A 10 3.789 -4.501 5.124 1.00 0.00 C ATOM 134 CG GLN A 10 2.639 -3.847 5.893 1.00 0.00 C ATOM 135 CD GLN A 10 2.333 -4.616 7.180 1.00 0.00 C ATOM 136 OE1 GLN A 10 1.928 -5.767 7.164 1.00 0.00 O ATOM 137 NE2 GLN A 10 2.549 -3.918 8.291 1.00 0.00 N ATOM 0 HA GLN A 10 5.878 -4.224 4.807 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.488 -4.676 4.091 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.015 -5.475 5.559 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.898 -2.816 6.134 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.749 -3.814 5.265 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.889 -2.958 8.232 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.375 -4.343 9.202 1.00 0.00 H new ATOM 146 N CYS A 11 4.441 -1.313 4.791 1.00 0.00 N ATOM 147 CA CYS A 11 4.248 -0.096 4.021 1.00 0.00 C ATOM 148 C CYS A 11 5.248 0.950 4.518 1.00 0.00 C ATOM 149 O CYS A 11 4.881 2.099 4.761 1.00 0.00 O ATOM 150 CB CYS A 11 2.805 0.406 4.109 1.00 0.00 C ATOM 151 SG CYS A 11 1.566 -0.883 4.498 1.00 0.00 S ATOM 0 H CYS A 11 4.207 -1.233 5.781 1.00 0.00 H new ATOM 0 HA CYS A 11 4.429 -0.297 2.965 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.752 1.183 4.871 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.539 0.871 3.160 1.00 0.00 H new ATOM 156 N ALA A 12 6.492 0.515 4.654 1.00 0.00 N ATOM 157 CA ALA A 12 7.548 1.400 5.117 1.00 0.00 C ATOM 158 C ALA A 12 8.595 1.559 4.013 1.00 0.00 C ATOM 159 O ALA A 12 9.787 1.372 4.252 1.00 0.00 O ATOM 160 CB ALA A 12 8.145 0.847 6.413 1.00 0.00 C ATOM 0 H ALA A 12 6.793 -0.438 4.452 1.00 0.00 H new ATOM 0 HA ALA A 12 7.150 2.390 5.338 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.937 1.510 6.761 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.367 0.782 7.173 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.557 -0.145 6.229 1.00 0.00 H new ATOM 166 N VAL A 13 8.112 1.903 2.828 1.00 0.00 N ATOM 167 CA VAL A 13 8.991 2.089 1.687 1.00 0.00 C ATOM 168 C VAL A 13 9.408 3.559 1.605 1.00 0.00 C ATOM 169 O VAL A 13 8.660 4.444 2.017 1.00 0.00 O ATOM 170 CB VAL A 13 8.308 1.589 0.413 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.302 0.860 -0.493 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.112 0.695 0.746 1.00 0.00 C ATOM 0 H VAL A 13 7.123 2.058 2.634 1.00 0.00 H new ATOM 0 HA VAL A 13 9.900 1.499 1.805 1.00 0.00 H new ATOM 0 HB VAL A 13 7.936 2.458 -0.130 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.790 0.515 -1.391 1.00 0.00 H new ATOM 0 HG12 VAL A 13 10.106 1.540 -0.772 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.719 0.004 0.038 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.645 0.353 -0.178 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.451 -0.166 1.322 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.387 1.260 1.332 1.00 0.00 H new ATOM 182 N PRO A 14 10.633 3.779 1.055 1.00 0.00 N ATOM 183 CA PRO A 14 11.158 5.126 0.914 1.00 0.00 C ATOM 184 C PRO A 14 10.471 5.865 -0.236 1.00 0.00 C ATOM 185 O PRO A 14 10.801 7.014 -0.527 1.00 0.00 O ATOM 186 CB PRO A 14 12.651 4.945 0.696 1.00 0.00 C ATOM 187 CG PRO A 14 12.837 3.501 0.260 1.00 0.00 C ATOM 188 CD PRO A 14 11.546 2.755 0.556 1.00 0.00 C ATOM 0 HA PRO A 14 10.969 5.745 1.791 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.021 5.633 -0.064 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.207 5.151 1.611 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.072 3.450 -0.803 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.672 3.046 0.793 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.152 2.275 -0.340 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.703 1.970 1.296 1.00 0.00 H new ATOM 196 N ALA A 15 9.527 5.175 -0.860 1.00 0.00 N ATOM 197 CA ALA A 15 8.791 5.751 -1.972 1.00 0.00 C ATOM 198 C ALA A 15 9.541 5.471 -3.276 1.00 0.00 C ATOM 199 O ALA A 15 8.934 5.396 -4.343 1.00 0.00 O ATOM 200 CB ALA A 15 8.585 7.248 -1.728 1.00 0.00 C ATOM 0 H ALA A 15 9.255 4.223 -0.616 1.00 0.00 H new ATOM 0 HA ALA A 15 7.804 5.295 -2.055 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.033 7.680 -2.563 1.00 0.00 H new ATOM 0 HB2 ALA A 15 8.021 7.392 -0.806 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.554 7.739 -1.641 1.00 0.00 H new ATOM 206 N LYS A 16 10.852 5.323 -3.146 1.00 0.00 N ATOM 207 CA LYS A 16 11.692 5.052 -4.301 1.00 0.00 C ATOM 208 C LYS A 16 11.772 3.540 -4.524 1.00 0.00 C ATOM 209 O LYS A 16 12.572 3.070 -5.332 1.00 0.00 O ATOM 210 CB LYS A 16 13.057 5.723 -4.139 1.00 0.00 C ATOM 211 CG LYS A 16 13.836 5.108 -2.974 1.00 0.00 C ATOM 212 CD LYS A 16 14.668 3.912 -3.442 1.00 0.00 C ATOM 213 CE LYS A 16 16.159 4.152 -3.197 1.00 0.00 C ATOM 214 NZ LYS A 16 16.629 3.358 -2.040 1.00 0.00 N ATOM 0 H LYS A 16 11.352 5.386 -2.259 1.00 0.00 H new ATOM 0 HA LYS A 16 11.255 5.485 -5.201 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.630 5.617 -5.060 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.923 6.791 -3.968 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.490 5.860 -2.532 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.143 4.791 -2.195 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.349 3.014 -2.914 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.494 3.736 -4.504 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.728 3.881 -4.086 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.338 5.212 -3.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.643 3.533 -1.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.098 3.636 -1.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.477 2.347 -2.228 1.00 0.00 H new ATOM 228 N ASP A 17 10.933 2.821 -3.794 1.00 0.00 N ATOM 229 CA ASP A 17 10.899 1.372 -3.902 1.00 0.00 C ATOM 230 C ASP A 17 9.445 0.906 -4.002 1.00 0.00 C ATOM 231 O ASP A 17 9.143 -0.256 -3.736 1.00 0.00 O ATOM 232 CB ASP A 17 11.524 0.713 -2.671 1.00 0.00 C ATOM 233 CG ASP A 17 12.728 -0.185 -2.958 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.659 -0.922 -3.965 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.692 -0.113 -2.166 1.00 0.00 O ATOM 0 H ASP A 17 10.271 3.214 -3.125 1.00 0.00 H new ATOM 0 HA ASP A 17 11.464 1.087 -4.789 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.831 1.495 -1.976 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.760 0.120 -2.168 1.00 0.00 H new ATOM 240 N ARG A 18 8.584 1.837 -4.385 1.00 0.00 N ATOM 241 CA ARG A 18 7.169 1.536 -4.522 1.00 0.00 C ATOM 242 C ARG A 18 6.919 0.738 -5.803 1.00 0.00 C ATOM 243 O ARG A 18 7.469 1.057 -6.856 1.00 0.00 O ATOM 244 CB ARG A 18 6.334 2.818 -4.558 1.00 0.00 C ATOM 245 CG ARG A 18 6.824 3.820 -3.510 1.00 0.00 C ATOM 246 CD ARG A 18 6.175 3.552 -2.150 1.00 0.00 C ATOM 247 NE ARG A 18 5.777 4.830 -1.519 1.00 0.00 N ATOM 248 CZ ARG A 18 5.687 5.018 -0.195 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.965 4.012 0.645 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.318 6.212 0.289 1.00 0.00 N ATOM 0 H ARG A 18 8.839 2.800 -4.605 1.00 0.00 H new ATOM 0 HA ARG A 18 6.870 0.945 -3.656 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.391 3.266 -5.550 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.286 2.579 -4.376 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.908 3.755 -3.419 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.591 4.834 -3.835 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.302 2.911 -2.274 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.872 3.019 -1.504 1.00 0.00 H new ATOM 0 HE ARG A 18 5.557 5.617 -2.130 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.245 3.103 0.277 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.896 4.155 1.653 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.106 6.978 -0.350 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.250 6.355 1.297 1.00 0.00 H new ATOM 264 N VAL A 19 6.087 -0.286 -5.671 1.00 0.00 N ATOM 265 CA VAL A 19 5.757 -1.132 -6.805 1.00 0.00 C ATOM 266 C VAL A 19 4.447 -0.650 -7.432 1.00 0.00 C ATOM 267 O VAL A 19 4.013 -1.178 -8.455 1.00 0.00 O ATOM 268 CB VAL A 19 5.706 -2.597 -6.366 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.634 -3.530 -7.577 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.901 -2.945 -5.476 1.00 0.00 C ATOM 0 H VAL A 19 5.632 -0.548 -4.796 1.00 0.00 H new ATOM 0 HA VAL A 19 6.529 -1.062 -7.571 1.00 0.00 H new ATOM 0 HB VAL A 19 4.799 -2.739 -5.779 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.599 -4.565 -7.237 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.737 -3.307 -8.155 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.515 -3.383 -8.202 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.840 -3.992 -5.178 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.826 -2.778 -6.027 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.889 -2.314 -4.588 1.00 0.00 H new ATOM 280 N ASP A 20 3.854 0.347 -6.792 1.00 0.00 N ATOM 281 CA ASP A 20 2.602 0.906 -7.274 1.00 0.00 C ATOM 282 C ASP A 20 1.601 -0.226 -7.513 1.00 0.00 C ATOM 283 O ASP A 20 1.685 -0.932 -8.517 1.00 0.00 O ATOM 284 CB ASP A 20 2.804 1.646 -8.598 1.00 0.00 C ATOM 285 CG ASP A 20 1.520 1.931 -9.381 1.00 0.00 C ATOM 286 OD1 ASP A 20 1.078 1.011 -10.102 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.010 3.064 -9.241 1.00 0.00 O ATOM 0 H ASP A 20 4.217 0.782 -5.944 1.00 0.00 H new ATOM 0 HA ASP A 20 2.233 1.604 -6.523 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.306 2.592 -8.395 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.473 1.059 -9.227 1.00 0.00 H new ATOM 292 N CYS A 21 0.677 -0.364 -6.573 1.00 0.00 N ATOM 293 CA CYS A 21 -0.339 -1.398 -6.669 1.00 0.00 C ATOM 294 C CYS A 21 -1.344 -0.986 -7.746 1.00 0.00 C ATOM 295 O CYS A 21 -2.038 -1.832 -8.309 1.00 0.00 O ATOM 296 CB CYS A 21 -1.018 -1.650 -5.321 1.00 0.00 C ATOM 297 SG CYS A 21 -1.345 -3.410 -4.943 1.00 0.00 S ATOM 0 H CYS A 21 0.611 0.223 -5.742 1.00 0.00 H new ATOM 0 HA CYS A 21 0.126 -2.343 -6.950 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.392 -1.234 -4.532 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.963 -1.107 -5.299 1.00 0.00 H new ATOM 302 N GLY A 22 -1.390 0.313 -8.002 1.00 0.00 N ATOM 303 CA GLY A 22 -2.298 0.847 -9.002 1.00 0.00 C ATOM 304 C GLY A 22 -3.755 0.675 -8.568 1.00 0.00 C ATOM 305 O GLY A 22 -4.359 -0.370 -8.807 1.00 0.00 O ATOM 0 H GLY A 22 -0.813 1.012 -7.534 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.085 1.904 -9.164 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.136 0.340 -9.953 1.00 0.00 H new ATOM 309 N TYR A 23 -4.278 1.716 -7.937 1.00 0.00 N ATOM 310 CA TYR A 23 -5.653 1.692 -7.466 1.00 0.00 C ATOM 311 C TYR A 23 -6.337 3.040 -7.704 1.00 0.00 C ATOM 312 O TYR A 23 -5.685 4.083 -7.682 1.00 0.00 O ATOM 313 CB TYR A 23 -5.579 1.430 -5.961 1.00 0.00 C ATOM 314 CG TYR A 23 -5.627 -0.052 -5.584 1.00 0.00 C ATOM 315 CD1 TYR A 23 -6.781 -0.780 -5.791 1.00 0.00 C ATOM 316 CD2 TYR A 23 -4.516 -0.661 -5.039 1.00 0.00 C ATOM 317 CE1 TYR A 23 -6.826 -2.175 -5.436 1.00 0.00 C ATOM 318 CE2 TYR A 23 -4.561 -2.057 -4.684 1.00 0.00 C ATOM 319 CZ TYR A 23 -5.714 -2.744 -4.901 1.00 0.00 C ATOM 320 OH TYR A 23 -5.756 -4.062 -4.566 1.00 0.00 O ATOM 0 H TYR A 23 -3.775 2.581 -7.741 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.227 0.931 -7.995 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.658 1.864 -5.572 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -6.405 1.946 -5.472 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -7.650 -0.304 -6.219 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -3.612 -0.092 -4.878 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -7.723 -2.756 -5.591 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.699 -2.546 -4.255 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.095 -4.243 -3.866 1.00 0.00 H new ATOM 330 N PRO A 24 -7.676 2.973 -7.933 1.00 0.00 N ATOM 331 CA PRO A 24 -8.455 4.175 -8.175 1.00 0.00 C ATOM 332 C PRO A 24 -8.680 4.953 -6.877 1.00 0.00 C ATOM 333 O PRO A 24 -8.024 5.964 -6.632 1.00 0.00 O ATOM 334 CB PRO A 24 -9.748 3.686 -8.806 1.00 0.00 C ATOM 335 CG PRO A 24 -9.842 2.206 -8.470 1.00 0.00 C ATOM 336 CD PRO A 24 -8.480 1.755 -7.967 1.00 0.00 C ATOM 0 HA PRO A 24 -7.948 4.879 -8.834 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.606 4.231 -8.412 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.740 3.842 -9.885 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.605 2.035 -7.711 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.133 1.632 -9.350 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.553 1.301 -6.979 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.041 1.009 -8.629 1.00 0.00 H new ATOM 344 N HIS A 25 -9.611 4.452 -6.078 1.00 0.00 N ATOM 345 CA HIS A 25 -9.932 5.087 -4.811 1.00 0.00 C ATOM 346 C HIS A 25 -9.004 4.551 -3.719 1.00 0.00 C ATOM 347 O HIS A 25 -9.369 3.635 -2.984 1.00 0.00 O ATOM 348 CB HIS A 25 -11.413 4.906 -4.472 1.00 0.00 C ATOM 349 CG HIS A 25 -11.791 3.490 -4.107 1.00 0.00 C ATOM 350 ND1 HIS A 25 -13.012 3.162 -3.546 1.00 0.00 N ATOM 351 CD2 HIS A 25 -11.096 2.323 -4.229 1.00 0.00 C ATOM 352 CE1 HIS A 25 -13.041 1.853 -3.343 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.852 1.335 -3.767 1.00 0.00 N ATOM 0 H HIS A 25 -10.154 3.613 -6.284 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.765 6.162 -4.886 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.668 5.565 -3.642 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -12.012 5.222 -5.326 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.100 2.220 -4.633 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.861 1.294 -2.917 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -11.588 0.350 -3.734 1.00 0.00 H new ATOM 362 N VAL A 26 -7.821 5.145 -3.648 1.00 0.00 N ATOM 363 CA VAL A 26 -6.838 4.738 -2.659 1.00 0.00 C ATOM 364 C VAL A 26 -6.974 5.623 -1.418 1.00 0.00 C ATOM 365 O VAL A 26 -7.102 6.841 -1.531 1.00 0.00 O ATOM 366 CB VAL A 26 -5.436 4.776 -3.269 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.286 3.718 -4.364 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.108 6.171 -3.805 1.00 0.00 C ATOM 0 H VAL A 26 -7.522 5.905 -4.259 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.014 3.709 -2.346 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.721 4.545 -2.479 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.280 3.766 -4.781 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.456 2.728 -3.940 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.015 3.904 -5.152 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.106 6.170 -4.233 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.831 6.445 -4.574 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.154 6.894 -2.990 1.00 0.00 H new ATOM 378 N THR A 27 -6.942 4.976 -0.262 1.00 0.00 N ATOM 379 CA THR A 27 -7.060 5.689 0.998 1.00 0.00 C ATOM 380 C THR A 27 -6.316 4.940 2.106 1.00 0.00 C ATOM 381 O THR A 27 -5.876 3.809 1.908 1.00 0.00 O ATOM 382 CB THR A 27 -8.549 5.886 1.292 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.946 4.665 1.910 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.394 5.951 0.018 1.00 0.00 C ATOM 0 H THR A 27 -6.836 3.966 -0.172 1.00 0.00 H new ATOM 0 HA THR A 27 -6.592 6.672 0.942 1.00 0.00 H new ATOM 0 HB THR A 27 -8.687 6.802 1.866 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.849 4.763 2.278 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.442 6.092 0.283 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.060 6.786 -0.598 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.283 5.022 -0.540 1.00 0.00 H new ATOM 392 N PRO A 28 -6.196 5.620 3.278 1.00 0.00 N ATOM 393 CA PRO A 28 -5.513 5.031 4.417 1.00 0.00 C ATOM 394 C PRO A 28 -6.381 3.963 5.086 1.00 0.00 C ATOM 395 O PRO A 28 -6.407 3.856 6.311 1.00 0.00 O ATOM 396 CB PRO A 28 -5.199 6.201 5.335 1.00 0.00 C ATOM 397 CG PRO A 28 -6.122 7.329 4.903 1.00 0.00 C ATOM 398 CD PRO A 28 -6.705 6.961 3.549 1.00 0.00 C ATOM 0 HA PRO A 28 -4.600 4.507 4.134 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.369 5.935 6.378 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.153 6.497 5.247 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.917 7.473 5.635 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.573 8.269 4.840 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.795 6.974 3.570 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.393 7.666 2.779 1.00 0.00 H new ATOM 406 N LYS A 29 -7.071 3.200 4.251 1.00 0.00 N ATOM 407 CA LYS A 29 -7.938 2.144 4.745 1.00 0.00 C ATOM 408 C LYS A 29 -8.544 1.390 3.560 1.00 0.00 C ATOM 409 O LYS A 29 -8.637 0.164 3.581 1.00 0.00 O ATOM 410 CB LYS A 29 -8.981 2.714 5.709 1.00 0.00 C ATOM 411 CG LYS A 29 -9.429 1.657 6.720 1.00 0.00 C ATOM 412 CD LYS A 29 -10.528 0.768 6.134 1.00 0.00 C ATOM 413 CE LYS A 29 -10.846 -0.400 7.070 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.302 -0.484 7.316 1.00 0.00 N ATOM 0 H LYS A 29 -7.047 3.292 3.235 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.364 1.420 5.324 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.564 3.572 6.236 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.843 3.073 5.147 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.577 1.043 7.011 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.794 2.145 7.624 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.428 1.359 5.966 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.212 0.385 5.163 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.491 -1.332 6.631 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.318 -0.271 8.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.501 -1.282 7.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.632 0.400 7.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.799 -0.629 6.414 1.00 0.00 H new ATOM 428 N GLU A 30 -8.941 2.155 2.553 1.00 0.00 N ATOM 429 CA GLU A 30 -9.535 1.575 1.361 1.00 0.00 C ATOM 430 C GLU A 30 -8.453 0.946 0.481 1.00 0.00 C ATOM 431 O GLU A 30 -8.659 -0.121 -0.095 1.00 0.00 O ATOM 432 CB GLU A 30 -10.335 2.621 0.583 1.00 0.00 C ATOM 433 CG GLU A 30 -10.982 2.004 -0.659 1.00 0.00 C ATOM 434 CD GLU A 30 -12.490 2.263 -0.677 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.865 3.414 -0.989 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.234 1.304 -0.379 1.00 0.00 O ATOM 0 H GLU A 30 -8.863 3.172 2.539 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.227 0.791 1.668 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -11.106 3.046 1.226 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.679 3.440 0.287 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.527 2.422 -1.557 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -10.793 0.931 -0.677 1.00 0.00 H new ATOM 443 N CYS A 31 -7.323 1.634 0.405 1.00 0.00 N ATOM 444 CA CYS A 31 -6.209 1.156 -0.395 1.00 0.00 C ATOM 445 C CYS A 31 -5.579 -0.039 0.324 1.00 0.00 C ATOM 446 O CYS A 31 -5.044 -0.943 -0.317 1.00 0.00 O ATOM 447 CB CYS A 31 -5.188 2.264 -0.663 1.00 0.00 C ATOM 448 SG CYS A 31 -3.484 1.677 -0.980 1.00 0.00 S ATOM 0 H CYS A 31 -7.155 2.519 0.884 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.570 0.841 -1.374 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.522 2.847 -1.521 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.172 2.938 0.193 1.00 0.00 H new ATOM 453 N ASN A 32 -5.663 -0.005 1.646 1.00 0.00 N ATOM 454 CA ASN A 32 -5.108 -1.073 2.459 1.00 0.00 C ATOM 455 C ASN A 32 -6.191 -2.119 2.728 1.00 0.00 C ATOM 456 O ASN A 32 -5.947 -3.108 3.418 1.00 0.00 O ATOM 457 CB ASN A 32 -4.618 -0.542 3.808 1.00 0.00 C ATOM 458 CG ASN A 32 -5.617 -0.868 4.920 1.00 0.00 C ATOM 459 OD1 ASN A 32 -6.815 -0.684 4.788 1.00 0.00 O ATOM 460 ND2 ASN A 32 -5.057 -1.361 6.022 1.00 0.00 N ATOM 0 H ASN A 32 -6.107 0.746 2.174 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.268 -1.507 1.916 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.648 -0.980 4.045 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.474 0.537 3.748 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.639 -1.610 6.822 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.046 -1.490 6.066 1.00 0.00 H new ATOM 467 N ASN A 33 -7.366 -1.865 2.169 1.00 0.00 N ATOM 468 CA ASN A 33 -8.487 -2.773 2.340 1.00 0.00 C ATOM 469 C ASN A 33 -8.651 -3.619 1.076 1.00 0.00 C ATOM 470 O ASN A 33 -8.911 -4.818 1.157 1.00 0.00 O ATOM 471 CB ASN A 33 -9.790 -2.002 2.565 1.00 0.00 C ATOM 472 CG ASN A 33 -11.005 -2.910 2.367 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.325 -3.332 1.268 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.663 -3.185 3.490 1.00 0.00 N ATOM 0 H ASN A 33 -7.565 -1.044 1.598 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.284 -3.400 3.208 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.802 -1.587 3.573 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.843 -1.161 1.874 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.489 -3.782 3.464 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.341 -2.799 4.377 1.00 0.00 H new ATOM 481 N ARG A 34 -8.491 -2.961 -0.063 1.00 0.00 N ATOM 482 CA ARG A 34 -8.617 -3.637 -1.342 1.00 0.00 C ATOM 483 C ARG A 34 -7.620 -4.795 -1.432 1.00 0.00 C ATOM 484 O ARG A 34 -7.883 -5.796 -2.096 1.00 0.00 O ATOM 485 CB ARG A 34 -8.372 -2.671 -2.503 1.00 0.00 C ATOM 486 CG ARG A 34 -9.294 -2.986 -3.683 1.00 0.00 C ATOM 487 CD ARG A 34 -8.951 -4.344 -4.299 1.00 0.00 C ATOM 488 NE ARG A 34 -9.383 -4.380 -5.714 1.00 0.00 N ATOM 489 CZ ARG A 34 -9.100 -5.380 -6.561 1.00 0.00 C ATOM 490 NH1 ARG A 34 -8.383 -6.431 -6.140 1.00 0.00 N ATOM 491 NH2 ARG A 34 -9.533 -5.328 -7.828 1.00 0.00 N ATOM 0 H ARG A 34 -8.275 -1.966 -0.126 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.634 -4.022 -1.414 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.539 -1.647 -2.170 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.332 -2.737 -2.822 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.331 -2.986 -3.349 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.203 -2.206 -4.439 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.878 -4.522 -4.233 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.441 -5.141 -3.740 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.930 -3.595 -6.067 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.053 -6.470 -5.176 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -8.167 -7.192 -6.784 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -10.078 -4.527 -8.148 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -9.318 -6.089 -8.472 1.00 0.00 H new ATOM 505 N GLY A 35 -6.496 -4.619 -0.752 1.00 0.00 N ATOM 506 CA GLY A 35 -5.459 -5.636 -0.746 1.00 0.00 C ATOM 507 C GLY A 35 -4.115 -5.052 -1.188 1.00 0.00 C ATOM 508 O GLY A 35 -3.675 -5.280 -2.314 1.00 0.00 O ATOM 0 H GLY A 35 -6.281 -3.787 -0.202 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.365 -6.058 0.254 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.741 -6.452 -1.411 1.00 0.00 H new ATOM 512 N CYS A 36 -3.502 -4.309 -0.279 1.00 0.00 N ATOM 513 CA CYS A 36 -2.218 -3.690 -0.560 1.00 0.00 C ATOM 514 C CYS A 36 -1.898 -2.710 0.571 1.00 0.00 C ATOM 515 O CYS A 36 -2.447 -2.821 1.666 1.00 0.00 O ATOM 516 CB CYS A 36 -2.208 -3.005 -1.929 1.00 0.00 C ATOM 517 SG CYS A 36 -0.898 -3.585 -3.067 1.00 0.00 S ATOM 0 H CYS A 36 -3.871 -4.121 0.653 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.444 -4.456 -0.604 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.177 -3.159 -2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.093 -1.931 -1.782 1.00 0.00 H new ATOM 522 N CYS A 37 -1.011 -1.774 0.266 1.00 0.00 N ATOM 523 CA CYS A 37 -0.612 -0.776 1.244 1.00 0.00 C ATOM 524 C CYS A 37 -0.948 0.607 0.682 1.00 0.00 C ATOM 525 O CYS A 37 -0.958 0.802 -0.533 1.00 0.00 O ATOM 526 CB CYS A 37 0.868 -0.900 1.607 1.00 0.00 C ATOM 527 SG CYS A 37 1.231 -2.085 2.954 1.00 0.00 S ATOM 0 H CYS A 37 -0.558 -1.686 -0.644 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.160 -0.933 2.173 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.422 -1.201 0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.240 0.083 1.896 1.00 0.00 H new ATOM 532 N PHE A 38 -1.214 1.532 1.592 1.00 0.00 N ATOM 533 CA PHE A 38 -1.549 2.891 1.203 1.00 0.00 C ATOM 534 C PHE A 38 -0.507 3.884 1.724 1.00 0.00 C ATOM 535 O PHE A 38 0.389 3.509 2.479 1.00 0.00 O ATOM 536 CB PHE A 38 -2.905 3.216 1.833 1.00 0.00 C ATOM 537 CG PHE A 38 -3.331 4.677 1.673 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.896 5.097 0.509 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.146 5.555 2.695 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.292 6.452 0.361 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.542 6.911 2.546 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.106 7.331 1.382 1.00 0.00 C ATOM 0 H PHE A 38 -1.204 1.367 2.599 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.576 2.970 0.116 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.665 2.575 1.385 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.868 2.973 2.895 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.043 4.400 -0.302 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.698 5.221 3.619 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.741 6.785 -0.563 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.395 7.609 3.357 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.406 8.362 1.268 1.00 0.00 H new ATOM 552 N ASP A 39 -0.659 5.129 1.299 1.00 0.00 N ATOM 553 CA ASP A 39 0.258 6.178 1.713 1.00 0.00 C ATOM 554 C ASP A 39 -0.170 7.503 1.080 1.00 0.00 C ATOM 555 O ASP A 39 -0.663 7.526 -0.047 1.00 0.00 O ATOM 556 CB ASP A 39 1.686 5.874 1.255 1.00 0.00 C ATOM 557 CG ASP A 39 2.701 6.988 1.520 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.295 6.964 2.620 1.00 0.00 O ATOM 559 OD2 ASP A 39 2.860 7.838 0.618 1.00 0.00 O ATOM 0 H ASP A 39 -1.403 5.436 0.672 1.00 0.00 H new ATOM 0 HA ASP A 39 0.233 6.237 2.801 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.026 4.967 1.754 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.671 5.663 0.186 1.00 0.00 H new ATOM 564 N SER A 40 0.033 8.575 1.832 1.00 0.00 N ATOM 565 CA SER A 40 -0.326 9.901 1.358 1.00 0.00 C ATOM 566 C SER A 40 0.798 10.890 1.671 1.00 0.00 C ATOM 567 O SER A 40 0.602 12.102 1.597 1.00 0.00 O ATOM 568 CB SER A 40 -1.639 10.373 1.985 1.00 0.00 C ATOM 569 OG SER A 40 -1.513 10.589 3.388 1.00 0.00 O ATOM 0 H SER A 40 0.442 8.552 2.766 1.00 0.00 H new ATOM 0 HA SER A 40 -0.468 9.852 0.278 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.959 11.297 1.503 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.416 9.631 1.801 1.00 0.00 H new ATOM 0 HG SER A 40 -2.372 10.891 3.751 1.00 0.00 H new ATOM 575 N ARG A 41 1.952 10.337 2.014 1.00 0.00 N ATOM 576 CA ARG A 41 3.108 11.156 2.338 1.00 0.00 C ATOM 577 C ARG A 41 3.463 12.064 1.159 1.00 0.00 C ATOM 578 O ARG A 41 3.670 13.264 1.335 1.00 0.00 O ATOM 579 CB ARG A 41 4.318 10.287 2.687 1.00 0.00 C ATOM 580 CG ARG A 41 5.151 10.929 3.798 1.00 0.00 C ATOM 581 CD ARG A 41 6.603 10.448 3.743 1.00 0.00 C ATOM 582 NE ARG A 41 7.051 10.034 5.091 1.00 0.00 N ATOM 583 CZ ARG A 41 7.415 10.888 6.057 1.00 0.00 C ATOM 584 NH1 ARG A 41 7.387 12.208 5.829 1.00 0.00 N ATOM 585 NH2 ARG A 41 7.808 10.422 7.250 1.00 0.00 N ATOM 0 H ARG A 41 2.111 9.331 2.075 1.00 0.00 H new ATOM 0 HA ARG A 41 2.851 11.765 3.205 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.982 9.300 3.004 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.936 10.144 1.800 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.120 12.014 3.700 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.720 10.684 4.769 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.692 9.612 3.049 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.245 11.245 3.366 1.00 0.00 H new ATOM 0 HE ARG A 41 7.085 9.036 5.298 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.089 12.562 4.920 1.00 0.00 H new ATOM 0 HH12 ARG A 41 7.664 12.859 6.564 1.00 0.00 H new ATOM 0 HH21 ARG A 41 7.830 9.417 7.423 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.085 11.072 7.985 1.00 0.00 H new ATOM 599 N ILE A 42 3.524 11.456 -0.017 1.00 0.00 N ATOM 600 CA ILE A 42 3.850 12.195 -1.225 1.00 0.00 C ATOM 601 C ILE A 42 3.060 11.617 -2.401 1.00 0.00 C ATOM 602 O ILE A 42 2.967 10.399 -2.551 1.00 0.00 O ATOM 603 CB ILE A 42 5.363 12.212 -1.450 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.037 11.040 -0.734 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.964 13.557 -1.037 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.520 9.702 -1.267 1.00 0.00 C ATOM 0 H ILE A 42 3.353 10.460 -0.159 1.00 0.00 H new ATOM 0 HA ILE A 42 3.554 13.239 -1.124 1.00 0.00 H new ATOM 0 HB ILE A 42 5.551 12.089 -2.517 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.117 11.098 -0.871 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.848 11.106 0.337 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.041 13.542 -1.207 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.514 14.354 -1.629 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.766 13.735 0.020 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.015 8.885 -0.742 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.444 9.638 -1.106 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.732 9.629 -2.334 1.00 0.00 H new ATOM 618 N PRO A 43 2.498 12.540 -3.225 1.00 0.00 N ATOM 619 CA PRO A 43 1.719 12.134 -4.383 1.00 0.00 C ATOM 620 C PRO A 43 2.628 11.634 -5.507 1.00 0.00 C ATOM 621 O PRO A 43 2.285 10.686 -6.212 1.00 0.00 O ATOM 622 CB PRO A 43 0.919 13.367 -4.770 1.00 0.00 C ATOM 623 CG PRO A 43 1.620 14.544 -4.111 1.00 0.00 C ATOM 624 CD PRO A 43 2.588 13.990 -3.078 1.00 0.00 C ATOM 0 HA PRO A 43 1.056 11.295 -4.171 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.888 13.488 -5.853 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.113 13.286 -4.428 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.153 15.136 -4.855 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.894 15.205 -3.638 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.603 14.344 -3.257 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.314 14.304 -2.071 1.00 0.00 H new ATOM 632 N GLY A 44 3.769 12.294 -5.640 1.00 0.00 N ATOM 633 CA GLY A 44 4.730 11.928 -6.667 1.00 0.00 C ATOM 634 C GLY A 44 4.807 10.408 -6.829 1.00 0.00 C ATOM 635 O GLY A 44 4.788 9.898 -7.948 1.00 0.00 O ATOM 0 H GLY A 44 4.050 13.080 -5.054 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.446 12.384 -7.615 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.713 12.320 -6.406 1.00 0.00 H new ATOM 639 N VAL A 45 4.893 9.728 -5.695 1.00 0.00 N ATOM 640 CA VAL A 45 4.973 8.277 -5.697 1.00 0.00 C ATOM 641 C VAL A 45 3.559 7.692 -5.684 1.00 0.00 C ATOM 642 O VAL A 45 2.584 8.421 -5.507 1.00 0.00 O ATOM 643 CB VAL A 45 5.828 7.799 -4.522 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.924 8.814 -4.193 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.962 7.509 -3.295 1.00 0.00 C ATOM 0 H VAL A 45 4.909 10.155 -4.769 1.00 0.00 H new ATOM 0 HA VAL A 45 5.463 7.923 -6.604 1.00 0.00 H new ATOM 0 HB VAL A 45 6.312 6.868 -4.817 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.517 8.450 -3.354 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.568 8.948 -5.062 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.469 9.768 -3.928 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.595 7.171 -2.475 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.437 8.417 -2.998 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.236 6.733 -3.537 1.00 0.00 H new ATOM 655 N PRO A 46 3.491 6.348 -5.880 1.00 0.00 N ATOM 656 CA PRO A 46 2.213 5.658 -5.893 1.00 0.00 C ATOM 657 C PRO A 46 1.653 5.515 -4.476 1.00 0.00 C ATOM 658 O PRO A 46 1.962 4.551 -3.777 1.00 0.00 O ATOM 659 CB PRO A 46 2.495 4.320 -6.558 1.00 0.00 C ATOM 660 CG PRO A 46 4.000 4.121 -6.472 1.00 0.00 C ATOM 661 CD PRO A 46 4.625 5.454 -6.093 1.00 0.00 C ATOM 0 HA PRO A 46 1.445 6.205 -6.439 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.965 3.513 -6.052 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.160 4.321 -7.595 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.243 3.361 -5.730 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.394 3.772 -7.426 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.233 5.364 -5.193 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.278 5.824 -6.883 1.00 0.00 H new ATOM 669 N TRP A 47 0.839 6.488 -4.095 1.00 0.00 N ATOM 670 CA TRP A 47 0.233 6.483 -2.774 1.00 0.00 C ATOM 671 C TRP A 47 0.014 5.026 -2.360 1.00 0.00 C ATOM 672 O TRP A 47 0.443 4.612 -1.285 1.00 0.00 O ATOM 673 CB TRP A 47 -1.055 7.308 -2.759 1.00 0.00 C ATOM 674 CG TRP A 47 -0.846 8.781 -2.402 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.242 9.535 -2.614 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.798 9.654 -1.757 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.061 10.824 -2.155 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.218 10.898 -1.617 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.105 9.399 -1.306 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.873 11.987 -1.027 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.745 10.497 -0.719 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.176 11.756 -0.571 1.00 0.00 C ATOM 0 H TRP A 47 0.585 7.286 -4.678 1.00 0.00 H new ATOM 0 HA TRP A 47 0.891 6.957 -2.046 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.526 7.246 -3.740 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.749 6.866 -2.044 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.146 9.179 -3.085 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.741 11.583 -2.202 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.578 8.433 -1.405 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.398 12.952 -0.929 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.752 10.356 -0.356 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.737 12.553 -0.106 1.00 0.00 H new ATOM 693 N CYS A 48 -0.653 4.289 -3.236 1.00 0.00 N ATOM 694 CA CYS A 48 -0.934 2.888 -2.975 1.00 0.00 C ATOM 695 C CYS A 48 0.161 2.047 -3.635 1.00 0.00 C ATOM 696 O CYS A 48 0.256 1.996 -4.861 1.00 0.00 O ATOM 697 CB CYS A 48 -2.329 2.490 -3.462 1.00 0.00 C ATOM 698 SG CYS A 48 -3.037 1.015 -2.641 1.00 0.00 S ATOM 0 H CYS A 48 -1.007 4.636 -4.127 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.931 2.709 -1.900 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.005 3.332 -3.311 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.285 2.305 -4.535 1.00 0.00 H new ATOM 703 N PHE A 49 0.960 1.408 -2.794 1.00 0.00 N ATOM 704 CA PHE A 49 2.045 0.573 -3.280 1.00 0.00 C ATOM 705 C PHE A 49 2.054 -0.782 -2.570 1.00 0.00 C ATOM 706 O PHE A 49 1.438 -0.939 -1.517 1.00 0.00 O ATOM 707 CB PHE A 49 3.350 1.307 -2.967 1.00 0.00 C ATOM 708 CG PHE A 49 3.422 1.872 -1.547 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.569 1.032 -0.488 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.340 3.214 -1.344 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.635 1.556 0.830 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.406 3.738 -0.026 1.00 0.00 C ATOM 713 CZ PHE A 49 3.553 2.898 1.033 1.00 0.00 C ATOM 0 H PHE A 49 0.878 1.452 -1.778 1.00 0.00 H new ATOM 0 HA PHE A 49 1.926 0.393 -4.348 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.185 0.622 -3.117 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.475 2.123 -3.678 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.636 -0.034 -0.649 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.225 3.881 -2.185 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.750 0.889 1.671 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.339 4.804 0.135 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.605 3.297 2.035 1.00 0.00 H new ATOM 723 N LYS A 50 2.759 -1.727 -3.174 1.00 0.00 N ATOM 724 CA LYS A 50 2.856 -3.064 -2.613 1.00 0.00 C ATOM 725 C LYS A 50 3.618 -3.001 -1.287 1.00 0.00 C ATOM 726 O LYS A 50 4.288 -2.011 -0.998 1.00 0.00 O ATOM 727 CB LYS A 50 3.470 -4.028 -3.629 1.00 0.00 C ATOM 728 CG LYS A 50 2.492 -4.318 -4.770 1.00 0.00 C ATOM 729 CD LYS A 50 2.468 -5.811 -5.106 1.00 0.00 C ATOM 730 CE LYS A 50 2.742 -6.043 -6.593 1.00 0.00 C ATOM 731 NZ LYS A 50 2.054 -7.266 -7.062 1.00 0.00 N ATOM 0 H LYS A 50 3.269 -1.593 -4.047 1.00 0.00 H new ATOM 0 HA LYS A 50 1.864 -3.458 -2.394 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.388 -3.601 -4.032 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.743 -4.960 -3.133 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.492 -3.989 -4.489 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.779 -3.747 -5.653 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.215 -6.334 -4.509 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.498 -6.231 -4.841 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.402 -5.183 -7.170 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.815 -6.135 -6.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.250 -7.409 -8.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.398 -8.086 -6.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.029 -7.164 -6.920 1.00 0.00 H new ATOM 745 N PRO A 51 3.486 -4.100 -0.496 1.00 0.00 N ATOM 746 CA PRO A 51 4.153 -4.179 0.792 1.00 0.00 C ATOM 747 C PRO A 51 5.650 -4.441 0.619 1.00 0.00 C ATOM 748 O PRO A 51 6.045 -5.466 0.065 1.00 0.00 O ATOM 749 CB PRO A 51 3.437 -5.294 1.538 1.00 0.00 C ATOM 750 CG PRO A 51 2.710 -6.104 0.478 1.00 0.00 C ATOM 751 CD PRO A 51 2.701 -5.291 -0.806 1.00 0.00 C ATOM 0 HA PRO A 51 4.100 -3.245 1.351 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.146 -5.915 2.086 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.737 -4.888 2.268 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.208 -7.061 0.320 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.691 -6.324 0.798 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.140 -5.851 -1.632 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.685 -5.030 -1.102 1.00 0.00 H new ATOM 759 N LEU A 52 6.444 -3.497 1.103 1.00 0.00 N ATOM 760 CA LEU A 52 7.889 -3.613 1.008 1.00 0.00 C ATOM 761 C LEU A 52 8.287 -5.085 1.126 1.00 0.00 C ATOM 762 O LEU A 52 7.791 -5.798 1.998 1.00 0.00 O ATOM 763 CB LEU A 52 8.568 -2.708 2.038 1.00 0.00 C ATOM 764 CG LEU A 52 10.090 -2.825 2.134 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.665 -1.755 3.065 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.506 -4.236 2.556 1.00 0.00 C ATOM 0 H LEU A 52 6.114 -2.648 1.562 1.00 0.00 H new ATOM 0 HA LEU A 52 8.236 -3.266 0.035 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.317 -1.673 1.804 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.144 -2.925 3.018 1.00 0.00 H new ATOM 0 HG LEU A 52 10.509 -2.648 1.143 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.749 -1.861 3.115 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.414 -0.766 2.681 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.242 -1.875 4.062 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.593 -4.292 2.617 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.076 -4.466 3.531 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.146 -4.956 1.822 1.00 0.00 H new ATOM 778 N GLN A 53 9.179 -5.498 0.237 1.00 0.00 N ATOM 779 CA GLN A 53 9.649 -6.873 0.231 1.00 0.00 C ATOM 780 C GLN A 53 10.401 -7.182 1.526 1.00 0.00 C ATOM 781 O GLN A 53 11.629 -7.258 1.533 1.00 0.00 O ATOM 782 CB GLN A 53 10.527 -7.146 -0.992 1.00 0.00 C ATOM 783 CG GLN A 53 11.633 -6.096 -1.119 1.00 0.00 C ATOM 784 CD GLN A 53 11.301 -5.080 -2.214 1.00 0.00 C ATOM 785 OE1 GLN A 53 11.078 -5.419 -3.364 1.00 0.00 O ATOM 786 NE2 GLN A 53 11.280 -3.818 -1.793 1.00 0.00 N ATOM 0 H GLN A 53 9.589 -4.904 -0.484 1.00 0.00 H new ATOM 0 HA GLN A 53 8.783 -7.533 0.171 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.970 -8.138 -0.911 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.913 -7.143 -1.893 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.762 -5.581 -0.167 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.580 -6.586 -1.347 1.00 0.00 H new ATOM 0 HE21 GLN A 53 11.476 -3.603 -0.815 1.00 0.00 H new ATOM 0 HE22 GLN A 53 11.068 -3.065 -2.448 1.00 0.00 H new