USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=4 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 Set 1.1: A 23 TYR OH : rot 30:sc= -1.07 USER MOD Set 1.2: A 25 HIS : no HD1:sc= -2.08 K(o=-3.2,f=-7.2!) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 148:sc= 0.964 (180deg=-0.128) USER MOD Single : A 27 THR OG1 : rot 150:sc= -0.457 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -4.47! C(o=-4.5!,f=-6.7!) USER MOD Single : A 33 ASN : amide:sc= -1.67! C(o=-1.7!,f=-2.7!) 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= -0.844 X(o=-0.84,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.063 -3.154 6.578 1.00 0.00 N ATOM 130 CA GLN A 10 4.764 -3.614 5.233 1.00 0.00 C ATOM 131 C GLN A 10 4.695 -2.428 4.269 1.00 0.00 C ATOM 132 O GLN A 10 4.918 -2.584 3.070 1.00 0.00 O ATOM 133 CB GLN A 10 3.464 -4.419 5.205 1.00 0.00 C ATOM 134 CG GLN A 10 2.299 -3.599 5.763 1.00 0.00 C ATOM 135 CD GLN A 10 1.794 -4.189 7.081 1.00 0.00 C ATOM 136 OE1 GLN A 10 1.978 -3.633 8.151 1.00 0.00 O ATOM 137 NE2 GLN A 10 1.148 -5.344 6.944 1.00 0.00 N ATOM 0 HA GLN A 10 5.569 -4.274 4.909 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.242 -4.723 4.182 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.584 -5.331 5.790 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.618 -2.569 5.920 1.00 0.00 H new ATOM 0 HG3 GLN A 10 1.487 -3.574 5.037 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.029 -5.755 6.018 1.00 0.00 H new ATOM 0 HE22 GLN A 10 0.772 -5.818 7.765 1.00 0.00 H new ATOM 146 N CYS A 11 4.385 -1.268 4.830 1.00 0.00 N ATOM 147 CA CYS A 11 4.284 -0.056 4.035 1.00 0.00 C ATOM 148 C CYS A 11 5.325 0.942 4.546 1.00 0.00 C ATOM 149 O CYS A 11 5.011 2.108 4.778 1.00 0.00 O ATOM 150 CB CYS A 11 2.870 0.527 4.070 1.00 0.00 C ATOM 151 SG CYS A 11 1.555 -0.672 4.497 1.00 0.00 S ATOM 0 H CYS A 11 4.201 -1.142 5.825 1.00 0.00 H new ATOM 0 HA CYS A 11 4.486 -0.287 2.989 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.847 1.343 4.792 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.646 0.958 3.094 1.00 0.00 H new ATOM 156 N ALA A 12 6.544 0.447 4.706 1.00 0.00 N ATOM 157 CA ALA A 12 7.633 1.280 5.185 1.00 0.00 C ATOM 158 C ALA A 12 8.636 1.503 4.051 1.00 0.00 C ATOM 159 O ALA A 12 9.843 1.385 4.252 1.00 0.00 O ATOM 160 CB ALA A 12 8.275 0.627 6.410 1.00 0.00 C ATOM 0 H ALA A 12 6.801 -0.521 4.512 1.00 0.00 H new ATOM 0 HA ALA A 12 7.261 2.257 5.494 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.092 1.252 6.769 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.529 0.518 7.197 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.662 -0.355 6.138 1.00 0.00 H new ATOM 166 N VAL A 13 8.098 1.822 2.883 1.00 0.00 N ATOM 167 CA VAL A 13 8.930 2.063 1.716 1.00 0.00 C ATOM 168 C VAL A 13 9.338 3.537 1.682 1.00 0.00 C ATOM 169 O VAL A 13 8.582 4.405 2.116 1.00 0.00 O ATOM 170 CB VAL A 13 8.198 1.615 0.449 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.165 0.967 -0.543 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.044 0.670 0.788 1.00 0.00 C ATOM 0 H VAL A 13 7.096 1.919 2.720 1.00 0.00 H new ATOM 0 HA VAL A 13 9.845 1.474 1.771 1.00 0.00 H new ATOM 0 HB VAL A 13 7.776 2.501 -0.026 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.619 0.658 -1.434 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.937 1.685 -0.821 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.630 0.096 -0.082 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.541 0.367 -0.130 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.433 -0.212 1.297 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.335 1.181 1.439 1.00 0.00 H new ATOM 182 N PRO A 14 10.564 3.782 1.146 1.00 0.00 N ATOM 183 CA PRO A 14 11.082 5.136 1.049 1.00 0.00 C ATOM 184 C PRO A 14 10.396 5.905 -0.082 1.00 0.00 C ATOM 185 O PRO A 14 10.749 7.050 -0.362 1.00 0.00 O ATOM 186 CB PRO A 14 12.577 4.971 0.834 1.00 0.00 C ATOM 187 CG PRO A 14 12.775 3.542 0.355 1.00 0.00 C ATOM 188 CD PRO A 14 11.487 2.780 0.621 1.00 0.00 C ATOM 0 HA PRO A 14 10.885 5.727 1.943 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.947 5.684 0.097 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.127 5.153 1.758 1.00 0.00 H new ATOM 0 HG2 PRO A 14 13.016 3.525 -0.708 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.610 3.076 0.879 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.101 2.325 -0.291 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.645 1.974 1.337 1.00 0.00 H new ATOM 196 N ALA A 15 9.428 5.246 -0.701 1.00 0.00 N ATOM 197 CA ALA A 15 8.690 5.853 -1.796 1.00 0.00 C ATOM 198 C ALA A 15 9.453 5.634 -3.104 1.00 0.00 C ATOM 199 O ALA A 15 8.896 5.802 -4.187 1.00 0.00 O ATOM 200 CB ALA A 15 8.461 7.336 -1.496 1.00 0.00 C ATOM 0 H ALA A 15 9.137 4.297 -0.465 1.00 0.00 H new ATOM 0 HA ALA A 15 7.711 5.386 -1.904 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.908 7.792 -2.317 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.890 7.437 -0.573 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.422 7.837 -1.384 1.00 0.00 H new ATOM 206 N LYS A 16 10.717 5.262 -2.959 1.00 0.00 N ATOM 207 CA LYS A 16 11.562 5.018 -4.116 1.00 0.00 C ATOM 208 C LYS A 16 11.587 3.518 -4.416 1.00 0.00 C ATOM 209 O LYS A 16 12.345 3.066 -5.274 1.00 0.00 O ATOM 210 CB LYS A 16 12.950 5.626 -3.903 1.00 0.00 C ATOM 211 CG LYS A 16 13.638 5.007 -2.684 1.00 0.00 C ATOM 212 CD LYS A 16 13.925 3.522 -2.912 1.00 0.00 C ATOM 213 CE LYS A 16 15.145 3.069 -2.106 1.00 0.00 C ATOM 214 NZ LYS A 16 14.923 1.718 -1.546 1.00 0.00 N ATOM 0 H LYS A 16 11.176 5.124 -2.059 1.00 0.00 H new ATOM 0 HA LYS A 16 11.154 5.513 -4.997 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.562 5.465 -4.791 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.862 6.704 -3.767 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.570 5.534 -2.481 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.006 5.128 -1.805 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.055 2.932 -2.625 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.097 3.340 -3.973 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.029 3.064 -2.744 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.339 3.776 -1.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.829 1.211 -1.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.516 1.800 -0.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.267 1.192 -2.158 1.00 0.00 H new ATOM 228 N ASP A 17 10.750 2.788 -3.694 1.00 0.00 N ATOM 229 CA ASP A 17 10.667 1.348 -3.872 1.00 0.00 C ATOM 230 C ASP A 17 9.198 0.937 -3.982 1.00 0.00 C ATOM 231 O ASP A 17 8.861 -0.231 -3.792 1.00 0.00 O ATOM 232 CB ASP A 17 11.277 0.609 -2.680 1.00 0.00 C ATOM 233 CG ASP A 17 12.477 -0.279 -3.015 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.406 -0.956 -4.063 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.437 -0.261 -2.215 1.00 0.00 O ATOM 0 H ASP A 17 10.123 3.167 -2.984 1.00 0.00 H new ATOM 0 HA ASP A 17 11.217 1.088 -4.776 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.584 1.343 -1.935 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.505 -0.008 -2.220 1.00 0.00 H new ATOM 240 N ARG A 18 8.362 1.918 -4.289 1.00 0.00 N ATOM 241 CA ARG A 18 6.937 1.672 -4.427 1.00 0.00 C ATOM 242 C ARG A 18 6.650 0.930 -5.733 1.00 0.00 C ATOM 243 O ARG A 18 6.956 1.429 -6.815 1.00 0.00 O ATOM 244 CB ARG A 18 6.148 2.983 -4.409 1.00 0.00 C ATOM 245 CG ARG A 18 6.617 3.890 -3.269 1.00 0.00 C ATOM 246 CD ARG A 18 6.343 3.247 -1.908 1.00 0.00 C ATOM 247 NE ARG A 18 6.361 4.279 -0.848 1.00 0.00 N ATOM 248 CZ ARG A 18 5.502 5.306 -0.785 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.553 5.444 -1.720 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.593 6.195 0.214 1.00 0.00 N ATOM 0 H ARG A 18 8.645 2.885 -4.446 1.00 0.00 H new ATOM 0 HA ARG A 18 6.623 1.060 -3.582 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.270 3.498 -5.362 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.085 2.770 -4.295 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.684 4.089 -3.373 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.106 4.851 -3.331 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.376 2.745 -1.922 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.094 2.486 -1.698 1.00 0.00 H new ATOM 0 HE ARG A 18 7.071 4.204 -0.120 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.484 4.767 -2.480 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.899 6.226 -1.672 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.316 6.090 0.926 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.939 6.977 0.262 1.00 0.00 H new ATOM 264 N VAL A 19 6.065 -0.250 -5.590 1.00 0.00 N ATOM 265 CA VAL A 19 5.733 -1.066 -6.746 1.00 0.00 C ATOM 266 C VAL A 19 4.434 -0.554 -7.370 1.00 0.00 C ATOM 267 O VAL A 19 4.073 -0.953 -8.477 1.00 0.00 O ATOM 268 CB VAL A 19 5.662 -2.540 -6.342 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.425 -3.432 -7.563 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.925 -2.964 -5.590 1.00 0.00 C ATOM 0 H VAL A 19 5.812 -0.661 -4.691 1.00 0.00 H new ATOM 0 HA VAL A 19 6.511 -0.988 -7.505 1.00 0.00 H new ATOM 0 HB VAL A 19 4.814 -2.662 -5.668 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.379 -4.475 -7.248 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.485 -3.154 -8.039 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.243 -3.303 -8.272 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.849 -4.016 -5.314 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.795 -2.819 -6.230 1.00 0.00 H new ATOM 0 HG23 VAL A 19 7.032 -2.360 -4.689 1.00 0.00 H new ATOM 280 N ASP A 20 3.766 0.322 -6.634 1.00 0.00 N ATOM 281 CA ASP A 20 2.515 0.893 -7.102 1.00 0.00 C ATOM 282 C ASP A 20 1.518 -0.233 -7.381 1.00 0.00 C ATOM 283 O ASP A 20 1.670 -0.976 -8.349 1.00 0.00 O ATOM 284 CB ASP A 20 2.718 1.677 -8.401 1.00 0.00 C ATOM 285 CG ASP A 20 1.436 1.988 -9.175 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.610 2.748 -8.625 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.311 1.459 -10.301 1.00 0.00 O ATOM 0 H ASP A 20 4.068 0.650 -5.717 1.00 0.00 H new ATOM 0 HA ASP A 20 2.142 1.566 -6.329 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.220 2.616 -8.167 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.387 1.111 -9.049 1.00 0.00 H new ATOM 292 N CYS A 21 0.519 -0.325 -6.514 1.00 0.00 N ATOM 293 CA CYS A 21 -0.502 -1.348 -6.655 1.00 0.00 C ATOM 294 C CYS A 21 -1.401 -0.971 -7.834 1.00 0.00 C ATOM 295 O CYS A 21 -2.160 -1.801 -8.332 1.00 0.00 O ATOM 296 CB CYS A 21 -1.301 -1.531 -5.363 1.00 0.00 C ATOM 297 SG CYS A 21 -1.576 -3.272 -4.870 1.00 0.00 S ATOM 0 H CYS A 21 0.396 0.293 -5.712 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.031 -2.311 -6.853 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.781 -1.017 -4.555 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.269 -1.044 -5.479 1.00 0.00 H new ATOM 302 N GLY A 22 -1.287 0.283 -8.246 1.00 0.00 N ATOM 303 CA GLY A 22 -2.080 0.781 -9.357 1.00 0.00 C ATOM 304 C GLY A 22 -3.576 0.658 -9.061 1.00 0.00 C ATOM 305 O GLY A 22 -4.231 -0.272 -9.531 1.00 0.00 O ATOM 0 H GLY A 22 -0.657 0.969 -7.830 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.828 1.824 -9.550 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.837 0.222 -10.261 1.00 0.00 H new ATOM 309 N TYR A 23 -4.074 1.609 -8.284 1.00 0.00 N ATOM 310 CA TYR A 23 -5.480 1.618 -7.920 1.00 0.00 C ATOM 311 C TYR A 23 -6.006 3.050 -7.801 1.00 0.00 C ATOM 312 O TYR A 23 -5.272 3.953 -7.404 1.00 0.00 O ATOM 313 CB TYR A 23 -5.566 0.940 -6.551 1.00 0.00 C ATOM 314 CG TYR A 23 -6.787 0.033 -6.382 1.00 0.00 C ATOM 315 CD1 TYR A 23 -7.160 -0.819 -7.402 1.00 0.00 C ATOM 316 CD2 TYR A 23 -7.514 0.066 -5.209 1.00 0.00 C ATOM 317 CE1 TYR A 23 -8.308 -1.673 -7.242 1.00 0.00 C ATOM 318 CE2 TYR A 23 -8.662 -0.788 -5.050 1.00 0.00 C ATOM 319 CZ TYR A 23 -9.003 -1.616 -6.074 1.00 0.00 C ATOM 320 OH TYR A 23 -10.088 -2.422 -5.924 1.00 0.00 O ATOM 0 H TYR A 23 -3.528 2.379 -7.897 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.076 1.108 -8.677 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.663 0.350 -6.391 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.586 1.708 -5.777 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.591 -0.845 -8.320 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.222 0.732 -4.411 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -8.611 -2.344 -8.032 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.240 -0.772 -4.138 1.00 0.00 H new ATOM 0 HH TYR A 23 -9.961 -3.242 -6.446 1.00 0.00 H new ATOM 330 N PRO A 24 -7.307 3.217 -8.161 1.00 0.00 N ATOM 331 CA PRO A 24 -7.940 4.523 -8.098 1.00 0.00 C ATOM 332 C PRO A 24 -8.254 4.911 -6.652 1.00 0.00 C ATOM 333 O PRO A 24 -7.454 5.574 -5.995 1.00 0.00 O ATOM 334 CB PRO A 24 -9.183 4.400 -8.964 1.00 0.00 C ATOM 335 CG PRO A 24 -9.449 2.910 -9.102 1.00 0.00 C ATOM 336 CD PRO A 24 -8.207 2.169 -8.636 1.00 0.00 C ATOM 0 HA PRO A 24 -7.294 5.322 -8.463 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -10.031 4.907 -8.504 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.027 4.861 -9.939 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.313 2.620 -8.504 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.678 2.658 -10.137 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.443 1.460 -7.842 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.757 1.599 -9.449 1.00 0.00 H new ATOM 344 N HIS A 25 -9.423 4.480 -6.198 1.00 0.00 N ATOM 345 CA HIS A 25 -9.853 4.774 -4.842 1.00 0.00 C ATOM 346 C HIS A 25 -8.823 4.234 -3.848 1.00 0.00 C ATOM 347 O HIS A 25 -8.964 3.120 -3.346 1.00 0.00 O ATOM 348 CB HIS A 25 -11.262 4.232 -4.590 1.00 0.00 C ATOM 349 CG HIS A 25 -11.442 2.785 -4.982 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.679 2.236 -5.273 1.00 0.00 N ATOM 351 CD2 HIS A 25 -10.531 1.781 -5.129 1.00 0.00 C ATOM 352 CE1 HIS A 25 -12.507 0.958 -5.579 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.175 0.678 -5.489 1.00 0.00 N ATOM 0 H HIS A 25 -10.085 3.930 -6.746 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.911 5.853 -4.701 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.499 4.343 -3.532 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.978 4.840 -5.143 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -9.465 1.869 -4.978 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.285 0.260 -5.852 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -10.745 -0.229 -5.669 1.00 0.00 H new ATOM 362 N VAL A 26 -7.810 5.049 -3.594 1.00 0.00 N ATOM 363 CA VAL A 26 -6.756 4.667 -2.669 1.00 0.00 C ATOM 364 C VAL A 26 -6.799 5.586 -1.446 1.00 0.00 C ATOM 365 O VAL A 26 -6.633 6.798 -1.571 1.00 0.00 O ATOM 366 CB VAL A 26 -5.403 4.683 -3.382 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.351 3.622 -4.484 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.095 6.072 -3.944 1.00 0.00 C ATOM 0 H VAL A 26 -7.696 5.972 -4.012 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.909 3.648 -2.315 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.635 4.441 -2.647 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.378 3.655 -4.975 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.504 2.635 -4.047 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.134 3.819 -5.216 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.127 6.055 -4.446 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.869 6.356 -4.657 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.069 6.796 -3.130 1.00 0.00 H new ATOM 378 N THR A 27 -7.022 4.973 -0.293 1.00 0.00 N ATOM 379 CA THR A 27 -7.089 5.721 0.951 1.00 0.00 C ATOM 380 C THR A 27 -6.303 5.001 2.049 1.00 0.00 C ATOM 381 O THR A 27 -5.841 3.878 1.852 1.00 0.00 O ATOM 382 CB THR A 27 -8.564 5.932 1.298 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.931 4.741 1.990 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.462 5.935 0.059 1.00 0.00 C ATOM 0 H THR A 27 -7.159 3.967 -0.194 1.00 0.00 H new ATOM 0 HA THR A 27 -6.622 6.700 0.849 1.00 0.00 H new ATOM 0 HB THR A 27 -8.680 6.875 1.833 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.636 4.944 2.640 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.498 6.088 0.361 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.156 6.739 -0.610 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.372 4.979 -0.458 1.00 0.00 H new ATOM 392 N PRO A 28 -6.173 5.695 3.211 1.00 0.00 N ATOM 393 CA PRO A 28 -5.451 5.134 4.341 1.00 0.00 C ATOM 394 C PRO A 28 -6.279 4.053 5.038 1.00 0.00 C ATOM 395 O PRO A 28 -6.236 3.925 6.261 1.00 0.00 O ATOM 396 CB PRO A 28 -5.144 6.320 5.240 1.00 0.00 C ATOM 397 CG PRO A 28 -6.101 7.422 4.818 1.00 0.00 C ATOM 398 CD PRO A 28 -6.706 7.027 3.480 1.00 0.00 C ATOM 0 HA PRO A 28 -4.532 4.629 4.044 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.285 6.061 6.289 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.108 6.638 5.126 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -6.883 7.556 5.566 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.575 8.373 4.733 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.795 7.016 3.526 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.427 7.731 2.696 1.00 0.00 H new ATOM 406 N LYS A 29 -7.015 3.303 4.231 1.00 0.00 N ATOM 407 CA LYS A 29 -7.852 2.237 4.756 1.00 0.00 C ATOM 408 C LYS A 29 -8.470 1.460 3.591 1.00 0.00 C ATOM 409 O LYS A 29 -8.574 0.236 3.644 1.00 0.00 O ATOM 410 CB LYS A 29 -8.883 2.799 5.736 1.00 0.00 C ATOM 411 CG LYS A 29 -9.292 1.744 6.766 1.00 0.00 C ATOM 412 CD LYS A 29 -10.084 0.613 6.107 1.00 0.00 C ATOM 413 CE LYS A 29 -11.109 0.023 7.078 1.00 0.00 C ATOM 414 NZ LYS A 29 -11.937 -0.999 6.400 1.00 0.00 N ATOM 0 H LYS A 29 -7.049 3.412 3.217 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.254 1.530 5.330 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.469 3.669 6.246 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.763 3.139 5.189 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.403 1.337 7.248 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.894 2.208 7.547 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.593 0.990 5.220 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.401 -0.169 5.775 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.596 -0.423 7.930 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.747 0.816 7.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -12.627 -1.389 7.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.441 -0.564 5.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -11.326 -1.764 6.049 1.00 0.00 H new ATOM 428 N GLU A 30 -8.864 2.204 2.568 1.00 0.00 N ATOM 429 CA GLU A 30 -9.469 1.600 1.393 1.00 0.00 C ATOM 430 C GLU A 30 -8.395 0.954 0.516 1.00 0.00 C ATOM 431 O GLU A 30 -8.620 -0.106 -0.068 1.00 0.00 O ATOM 432 CB GLU A 30 -10.276 2.631 0.601 1.00 0.00 C ATOM 433 CG GLU A 30 -11.530 1.997 -0.004 1.00 0.00 C ATOM 434 CD GLU A 30 -12.593 1.752 1.068 1.00 0.00 C ATOM 435 OE1 GLU A 30 -13.145 2.760 1.562 1.00 0.00 O ATOM 436 OE2 GLU A 30 -12.831 0.563 1.371 1.00 0.00 O ATOM 0 H GLU A 30 -8.776 3.219 2.528 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.158 0.822 1.722 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.560 3.456 1.254 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.658 3.051 -0.192 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -11.934 2.649 -0.779 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.269 1.054 -0.485 1.00 0.00 H new ATOM 443 N CYS A 31 -7.250 1.618 0.451 1.00 0.00 N ATOM 444 CA CYS A 31 -6.141 1.122 -0.346 1.00 0.00 C ATOM 445 C CYS A 31 -5.496 -0.046 0.404 1.00 0.00 C ATOM 446 O CYS A 31 -4.912 -0.937 -0.211 1.00 0.00 O ATOM 447 CB CYS A 31 -5.130 2.226 -0.659 1.00 0.00 C ATOM 448 SG CYS A 31 -3.424 1.641 -0.969 1.00 0.00 S ATOM 0 H CYS A 31 -7.067 2.496 0.937 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.510 0.775 -1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.475 2.777 -1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.112 2.929 0.174 1.00 0.00 H new ATOM 453 N ASN A 32 -5.624 -0.004 1.722 1.00 0.00 N ATOM 454 CA ASN A 32 -5.061 -1.047 2.563 1.00 0.00 C ATOM 455 C ASN A 32 -6.146 -2.076 2.886 1.00 0.00 C ATOM 456 O ASN A 32 -5.905 -3.023 3.633 1.00 0.00 O ATOM 457 CB ASN A 32 -4.545 -0.472 3.884 1.00 0.00 C ATOM 458 CG ASN A 32 -5.528 -0.749 5.023 1.00 0.00 C ATOM 459 OD1 ASN A 32 -6.725 -0.542 4.909 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.958 -1.229 6.125 1.00 0.00 N ATOM 0 H ASN A 32 -6.110 0.736 2.229 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.233 -1.506 2.023 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.575 -0.910 4.121 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.394 0.603 3.783 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.529 -1.447 6.941 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.949 -1.379 6.154 1.00 0.00 H new ATOM 467 N ASN A 33 -7.317 -1.855 2.308 1.00 0.00 N ATOM 468 CA ASN A 33 -8.440 -2.752 2.525 1.00 0.00 C ATOM 469 C ASN A 33 -8.577 -3.691 1.325 1.00 0.00 C ATOM 470 O ASN A 33 -8.802 -4.889 1.492 1.00 0.00 O ATOM 471 CB ASN A 33 -9.748 -1.972 2.667 1.00 0.00 C ATOM 472 CG ASN A 33 -10.957 -2.886 2.460 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.862 -4.102 2.495 1.00 0.00 O ATOM 474 ND2 ASN A 33 -12.097 -2.236 2.242 1.00 0.00 N ATOM 0 H ASN A 33 -7.513 -1.068 1.690 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.252 -3.311 3.441 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.798 -1.516 3.656 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.772 -1.161 1.940 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.961 -2.757 2.092 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.107 -1.216 2.225 1.00 0.00 H new ATOM 481 N ARG A 34 -8.435 -3.112 0.142 1.00 0.00 N ATOM 482 CA ARG A 34 -8.540 -3.882 -1.086 1.00 0.00 C ATOM 483 C ARG A 34 -7.526 -5.028 -1.082 1.00 0.00 C ATOM 484 O ARG A 34 -7.795 -6.101 -1.620 1.00 0.00 O ATOM 485 CB ARG A 34 -8.298 -3.000 -2.312 1.00 0.00 C ATOM 486 CG ARG A 34 -9.121 -3.484 -3.507 1.00 0.00 C ATOM 487 CD ARG A 34 -9.168 -5.013 -3.558 1.00 0.00 C ATOM 488 NE ARG A 34 -9.985 -5.456 -4.710 1.00 0.00 N ATOM 489 CZ ARG A 34 -11.324 -5.465 -4.722 1.00 0.00 C ATOM 490 NH1 ARG A 34 -12.007 -5.055 -3.644 1.00 0.00 N ATOM 491 NH2 ARG A 34 -11.982 -5.885 -5.811 1.00 0.00 N ATOM 0 H ARG A 34 -8.248 -2.118 0.008 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.551 -4.287 -1.138 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.560 -1.968 -2.079 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.238 -3.010 -2.568 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.134 -3.088 -3.440 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -8.689 -3.099 -4.431 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -8.158 -5.414 -3.643 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.589 -5.403 -2.631 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.497 -5.774 -5.547 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -11.507 -4.736 -2.814 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -13.027 -5.062 -3.653 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -11.463 -6.198 -6.631 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -13.002 -5.892 -5.820 1.00 0.00 H new ATOM 505 N GLY A 35 -6.382 -4.761 -0.469 1.00 0.00 N ATOM 506 CA GLY A 35 -5.327 -5.757 -0.388 1.00 0.00 C ATOM 507 C GLY A 35 -3.999 -5.191 -0.895 1.00 0.00 C ATOM 508 O GLY A 35 -3.538 -5.554 -1.976 1.00 0.00 O ATOM 0 H GLY A 35 -6.163 -3.870 -0.024 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.214 -6.090 0.644 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.602 -6.632 -0.977 1.00 0.00 H new ATOM 512 N CYS A 36 -3.422 -4.310 -0.090 1.00 0.00 N ATOM 513 CA CYS A 36 -2.157 -3.690 -0.444 1.00 0.00 C ATOM 514 C CYS A 36 -1.781 -2.701 0.661 1.00 0.00 C ATOM 515 O CYS A 36 -2.250 -2.821 1.792 1.00 0.00 O ATOM 516 CB CYS A 36 -2.221 -3.016 -1.816 1.00 0.00 C ATOM 517 SG CYS A 36 -0.969 -3.599 -3.016 1.00 0.00 S ATOM 0 H CYS A 36 -3.808 -4.011 0.806 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.384 -4.455 -0.524 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.212 -3.178 -2.239 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.103 -1.941 -1.683 1.00 0.00 H new ATOM 522 N CYS A 37 -0.938 -1.746 0.296 1.00 0.00 N ATOM 523 CA CYS A 37 -0.495 -0.737 1.242 1.00 0.00 C ATOM 524 C CYS A 37 -0.841 0.641 0.673 1.00 0.00 C ATOM 525 O CYS A 37 -0.855 0.828 -0.543 1.00 0.00 O ATOM 526 CB CYS A 37 0.998 -0.868 1.550 1.00 0.00 C ATOM 527 SG CYS A 37 1.403 -2.032 2.903 1.00 0.00 S ATOM 0 H CYS A 37 -0.550 -1.650 -0.642 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.009 -0.876 2.193 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.514 -1.190 0.646 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.389 0.116 1.807 1.00 0.00 H new ATOM 532 N PHE A 38 -1.112 1.569 1.579 1.00 0.00 N ATOM 533 CA PHE A 38 -1.457 2.923 1.182 1.00 0.00 C ATOM 534 C PHE A 38 -0.417 3.925 1.688 1.00 0.00 C ATOM 535 O PHE A 38 0.496 3.558 2.426 1.00 0.00 O ATOM 536 CB PHE A 38 -2.810 3.245 1.820 1.00 0.00 C ATOM 537 CG PHE A 38 -3.239 4.706 1.666 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.847 5.118 0.521 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.013 5.591 2.673 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.246 6.473 0.378 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.411 6.947 2.529 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.019 7.359 1.385 1.00 0.00 C ATOM 0 H PHE A 38 -1.100 1.410 2.586 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.492 2.994 0.095 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.572 2.605 1.375 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.767 2.999 2.881 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.026 4.415 -0.279 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.531 5.263 3.582 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.730 6.800 -0.530 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.231 7.651 3.328 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.322 8.390 1.276 1.00 0.00 H new ATOM 552 N ASP A 39 -0.589 5.170 1.270 1.00 0.00 N ATOM 553 CA ASP A 39 0.324 6.227 1.671 1.00 0.00 C ATOM 554 C ASP A 39 -0.138 7.552 1.061 1.00 0.00 C ATOM 555 O ASP A 39 -0.631 7.583 -0.065 1.00 0.00 O ATOM 556 CB ASP A 39 1.743 5.947 1.175 1.00 0.00 C ATOM 557 CG ASP A 39 2.726 7.109 1.336 1.00 0.00 C ATOM 558 OD1 ASP A 39 2.978 7.482 2.502 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.202 7.598 0.289 1.00 0.00 O ATOM 0 H ASP A 39 -1.347 5.471 0.658 1.00 0.00 H new ATOM 0 HA ASP A 39 0.326 6.276 2.760 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.135 5.082 1.711 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.696 5.674 0.121 1.00 0.00 H new ATOM 564 N SER A 40 0.039 8.615 1.832 1.00 0.00 N ATOM 565 CA SER A 40 -0.353 9.940 1.381 1.00 0.00 C ATOM 566 C SER A 40 0.772 10.940 1.657 1.00 0.00 C ATOM 567 O SER A 40 0.561 12.150 1.590 1.00 0.00 O ATOM 568 CB SER A 40 -1.645 10.394 2.063 1.00 0.00 C ATOM 569 OG SER A 40 -1.484 10.538 3.472 1.00 0.00 O ATOM 0 H SER A 40 0.448 8.586 2.766 1.00 0.00 H new ATOM 0 HA SER A 40 -0.537 9.896 0.308 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.966 11.344 1.636 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.435 9.671 1.861 1.00 0.00 H new ATOM 0 HG SER A 40 -2.330 10.831 3.870 1.00 0.00 H new ATOM 575 N ARG A 41 1.942 10.398 1.959 1.00 0.00 N ATOM 576 CA ARG A 41 3.100 11.228 2.245 1.00 0.00 C ATOM 577 C ARG A 41 3.385 12.165 1.069 1.00 0.00 C ATOM 578 O ARG A 41 3.471 13.379 1.245 1.00 0.00 O ATOM 579 CB ARG A 41 4.339 10.371 2.516 1.00 0.00 C ATOM 580 CG ARG A 41 5.208 10.995 3.610 1.00 0.00 C ATOM 581 CD ARG A 41 6.677 11.037 3.186 1.00 0.00 C ATOM 582 NE ARG A 41 7.245 12.375 3.460 1.00 0.00 N ATOM 583 CZ ARG A 41 8.347 12.859 2.870 1.00 0.00 C ATOM 584 NH1 ARG A 41 9.006 12.117 1.970 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.790 14.085 3.181 1.00 0.00 N ATOM 0 H ARG A 41 2.113 9.394 2.012 1.00 0.00 H new ATOM 0 HA ARG A 41 2.875 11.814 3.136 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.034 9.369 2.816 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.921 10.266 1.600 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.859 12.005 3.825 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.108 10.420 4.531 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.241 10.276 3.725 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.764 10.806 2.124 1.00 0.00 H new ATOM 0 HE ARG A 41 6.768 12.966 4.141 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.669 11.184 1.734 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.845 12.485 1.521 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.289 14.650 3.867 1.00 0.00 H new ATOM 0 HH22 ARG A 41 9.629 14.453 2.732 1.00 0.00 H new ATOM 599 N ILE A 42 3.523 11.565 -0.104 1.00 0.00 N ATOM 600 CA ILE A 42 3.796 12.330 -1.309 1.00 0.00 C ATOM 601 C ILE A 42 3.031 11.716 -2.483 1.00 0.00 C ATOM 602 O ILE A 42 2.967 10.495 -2.616 1.00 0.00 O ATOM 603 CB ILE A 42 5.303 12.437 -1.546 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.049 11.292 -0.857 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.831 13.807 -1.113 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.609 9.937 -1.415 1.00 0.00 C ATOM 0 H ILE A 42 3.451 10.557 -0.246 1.00 0.00 H new ATOM 0 HA ILE A 42 3.441 13.354 -1.198 1.00 0.00 H new ATOM 0 HB ILE A 42 5.487 12.344 -2.616 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.123 11.416 -0.998 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.862 11.325 0.216 1.00 0.00 H new ATOM 0 HG21 ILE A 42 6.905 13.856 -1.292 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.331 14.587 -1.687 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.633 13.954 -0.051 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.154 9.141 -0.909 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.539 9.806 -1.251 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.820 9.898 -2.484 1.00 0.00 H new ATOM 618 N PRO A 43 2.454 12.614 -3.326 1.00 0.00 N ATOM 619 CA PRO A 43 1.696 12.173 -4.484 1.00 0.00 C ATOM 620 C PRO A 43 2.627 11.677 -5.593 1.00 0.00 C ATOM 621 O PRO A 43 2.310 10.715 -6.290 1.00 0.00 O ATOM 622 CB PRO A 43 0.871 13.381 -4.898 1.00 0.00 C ATOM 623 CG PRO A 43 1.539 14.583 -4.250 1.00 0.00 C ATOM 624 CD PRO A 43 2.509 14.067 -3.200 1.00 0.00 C ATOM 0 HA PRO A 43 1.051 11.322 -4.265 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.847 13.485 -5.983 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.162 13.281 -4.565 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.066 15.176 -4.998 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.793 15.234 -3.794 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.518 14.442 -3.375 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.218 14.389 -2.200 1.00 0.00 H new ATOM 632 N GLY A 44 3.758 12.356 -5.720 1.00 0.00 N ATOM 633 CA GLY A 44 4.737 11.997 -6.732 1.00 0.00 C ATOM 634 C GLY A 44 4.858 10.477 -6.862 1.00 0.00 C ATOM 635 O GLY A 44 5.001 9.955 -7.966 1.00 0.00 O ATOM 0 H GLY A 44 4.018 13.153 -5.139 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.448 12.426 -7.691 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.707 12.422 -6.472 1.00 0.00 H new ATOM 639 N VAL A 45 4.796 9.810 -5.719 1.00 0.00 N ATOM 640 CA VAL A 45 4.897 8.361 -5.691 1.00 0.00 C ATOM 641 C VAL A 45 3.492 7.756 -5.697 1.00 0.00 C ATOM 642 O VAL A 45 2.505 8.466 -5.506 1.00 0.00 O ATOM 643 CB VAL A 45 5.733 7.918 -4.489 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.797 8.962 -4.146 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.843 7.624 -3.280 1.00 0.00 C ATOM 0 H VAL A 45 4.677 10.247 -4.805 1.00 0.00 H new ATOM 0 HA VAL A 45 5.412 7.997 -6.580 1.00 0.00 H new ATOM 0 HB VAL A 45 6.245 6.995 -4.760 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.377 8.622 -3.288 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.460 9.100 -5.000 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.313 9.909 -3.905 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.463 7.311 -2.440 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.290 8.523 -3.008 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.141 6.828 -3.530 1.00 0.00 H new ATOM 655 N PRO A 46 3.444 6.416 -5.926 1.00 0.00 N ATOM 656 CA PRO A 46 2.176 5.708 -5.960 1.00 0.00 C ATOM 657 C PRO A 46 1.613 5.523 -4.549 1.00 0.00 C ATOM 658 O PRO A 46 1.865 4.505 -3.905 1.00 0.00 O ATOM 659 CB PRO A 46 2.479 4.391 -6.656 1.00 0.00 C ATOM 660 CG PRO A 46 3.986 4.212 -6.570 1.00 0.00 C ATOM 661 CD PRO A 46 4.591 5.544 -6.157 1.00 0.00 C ATOM 0 HA PRO A 46 1.402 6.257 -6.496 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.959 3.564 -6.172 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.147 4.412 -7.694 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.238 3.437 -5.846 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.388 3.892 -7.531 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.198 5.441 -5.257 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.241 5.942 -6.936 1.00 0.00 H new ATOM 669 N TRP A 47 0.862 6.522 -4.110 1.00 0.00 N ATOM 670 CA TRP A 47 0.261 6.482 -2.787 1.00 0.00 C ATOM 671 C TRP A 47 0.054 5.015 -2.406 1.00 0.00 C ATOM 672 O TRP A 47 0.560 4.558 -1.382 1.00 0.00 O ATOM 673 CB TRP A 47 -1.032 7.298 -2.747 1.00 0.00 C ATOM 674 CG TRP A 47 -0.825 8.776 -2.409 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.260 9.530 -2.635 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.776 9.654 -1.772 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.078 10.824 -2.192 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.200 10.902 -1.650 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.082 9.402 -1.313 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.855 11.996 -1.072 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.722 10.505 -0.738 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.156 11.768 -0.608 1.00 0.00 C ATOM 0 H TRP A 47 0.656 7.364 -4.647 1.00 0.00 H new ATOM 0 HA TRP A 47 0.919 6.944 -2.051 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.527 7.223 -3.715 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.704 6.858 -2.011 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.163 9.170 -3.105 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.756 11.584 -2.251 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.553 8.434 -1.398 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.382 12.963 -0.989 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.727 10.365 -0.369 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.717 12.570 -0.151 1.00 0.00 H new ATOM 693 N CYS A 48 -0.690 4.316 -3.251 1.00 0.00 N ATOM 694 CA CYS A 48 -0.970 2.910 -3.016 1.00 0.00 C ATOM 695 C CYS A 48 0.128 2.082 -3.687 1.00 0.00 C ATOM 696 O CYS A 48 0.312 2.157 -4.901 1.00 0.00 O ATOM 697 CB CYS A 48 -2.363 2.520 -3.513 1.00 0.00 C ATOM 698 SG CYS A 48 -3.063 1.018 -2.737 1.00 0.00 S ATOM 0 H CYS A 48 -1.108 4.698 -4.100 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.970 2.711 -1.944 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.043 3.353 -3.336 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.319 2.368 -4.591 1.00 0.00 H new ATOM 703 N PHE A 49 0.829 1.313 -2.867 1.00 0.00 N ATOM 704 CA PHE A 49 1.904 0.472 -3.366 1.00 0.00 C ATOM 705 C PHE A 49 1.931 -0.873 -2.638 1.00 0.00 C ATOM 706 O PHE A 49 1.314 -1.026 -1.585 1.00 0.00 O ATOM 707 CB PHE A 49 3.215 1.213 -3.093 1.00 0.00 C ATOM 708 CG PHE A 49 3.325 1.779 -1.676 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.531 0.943 -0.623 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.218 3.120 -1.469 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.634 1.469 0.691 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.321 3.646 -0.155 1.00 0.00 C ATOM 713 CZ PHE A 49 3.527 2.809 0.898 1.00 0.00 C ATOM 0 H PHE A 49 0.674 1.255 -1.861 1.00 0.00 H new ATOM 0 HA PHE A 49 1.761 0.276 -4.429 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.048 0.532 -3.267 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.315 2.029 -3.808 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.616 -0.121 -0.787 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.055 3.784 -2.305 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.797 0.805 1.527 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.236 4.710 0.009 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.606 3.209 1.898 1.00 0.00 H new ATOM 723 N LYS A 50 2.651 -1.815 -3.229 1.00 0.00 N ATOM 724 CA LYS A 50 2.767 -3.143 -2.650 1.00 0.00 C ATOM 725 C LYS A 50 3.548 -3.056 -1.337 1.00 0.00 C ATOM 726 O LYS A 50 4.206 -2.053 -1.068 1.00 0.00 O ATOM 727 CB LYS A 50 3.372 -4.118 -3.662 1.00 0.00 C ATOM 728 CG LYS A 50 2.664 -4.014 -5.014 1.00 0.00 C ATOM 729 CD LYS A 50 3.163 -5.092 -5.979 1.00 0.00 C ATOM 730 CE LYS A 50 2.300 -6.352 -5.887 1.00 0.00 C ATOM 731 NZ LYS A 50 2.355 -7.112 -7.156 1.00 0.00 N ATOM 0 H LYS A 50 3.160 -1.685 -4.103 1.00 0.00 H new ATOM 0 HA LYS A 50 1.781 -3.541 -2.409 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.434 -3.906 -3.786 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.292 -5.137 -3.283 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.588 -4.116 -4.874 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.837 -3.028 -5.444 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.145 -4.708 -6.999 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.199 -5.339 -5.749 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.647 -6.979 -5.066 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.269 -6.078 -5.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.764 -7.964 -7.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.002 -6.517 -7.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 3.338 -7.390 -7.352 1.00 0.00 H new ATOM 745 N PRO A 51 3.446 -4.149 -0.534 1.00 0.00 N ATOM 746 CA PRO A 51 4.134 -4.205 0.744 1.00 0.00 C ATOM 747 C PRO A 51 5.633 -4.445 0.549 1.00 0.00 C ATOM 748 O PRO A 51 6.031 -5.399 -0.118 1.00 0.00 O ATOM 749 CB PRO A 51 3.448 -5.324 1.511 1.00 0.00 C ATOM 750 CG PRO A 51 2.717 -6.156 0.470 1.00 0.00 C ATOM 751 CD PRO A 51 2.675 -5.355 -0.821 1.00 0.00 C ATOM 0 HA PRO A 51 4.074 -3.267 1.296 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.175 -5.928 2.054 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.753 -4.923 2.249 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.228 -7.106 0.313 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.707 -6.389 0.808 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.110 -5.915 -1.649 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.651 -5.112 -1.103 1.00 0.00 H new ATOM 759 N LEU A 52 6.423 -3.564 1.145 1.00 0.00 N ATOM 760 CA LEU A 52 7.869 -3.668 1.045 1.00 0.00 C ATOM 761 C LEU A 52 8.269 -5.144 1.028 1.00 0.00 C ATOM 762 O LEU A 52 7.797 -5.929 1.849 1.00 0.00 O ATOM 763 CB LEU A 52 8.542 -2.861 2.157 1.00 0.00 C ATOM 764 CG LEU A 52 10.026 -3.149 2.391 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.661 -2.074 3.275 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.229 -4.554 2.961 1.00 0.00 C ATOM 0 H LEU A 52 6.089 -2.775 1.699 1.00 0.00 H new ATOM 0 HA LEU A 52 8.219 -3.232 0.110 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.430 -1.801 1.928 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.005 -3.045 3.088 1.00 0.00 H new ATOM 0 HG LEU A 52 10.536 -3.116 1.428 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.716 -2.303 3.425 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.566 -1.102 2.791 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.154 -2.050 4.240 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.293 -4.733 3.118 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.702 -4.641 3.911 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.837 -5.291 2.260 1.00 0.00 H new ATOM 778 N GLN A 53 9.136 -5.479 0.083 1.00 0.00 N ATOM 779 CA GLN A 53 9.606 -6.847 -0.051 1.00 0.00 C ATOM 780 C GLN A 53 10.366 -7.274 1.206 1.00 0.00 C ATOM 781 O GLN A 53 11.595 -7.318 1.208 1.00 0.00 O ATOM 782 CB GLN A 53 10.477 -7.007 -1.299 1.00 0.00 C ATOM 783 CG GLN A 53 11.454 -5.838 -1.440 1.00 0.00 C ATOM 784 CD GLN A 53 10.990 -4.863 -2.524 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.830 -5.213 -3.681 1.00 0.00 O ATOM 786 NE2 GLN A 53 10.785 -3.625 -2.085 1.00 0.00 N ATOM 0 H GLN A 53 9.525 -4.826 -0.597 1.00 0.00 H new ATOM 0 HA GLN A 53 8.740 -7.498 -0.166 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.031 -7.944 -1.242 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.843 -7.065 -2.184 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.540 -5.315 -0.488 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.446 -6.216 -1.687 1.00 0.00 H new ATOM 0 HE21 GLN A 53 10.938 -3.401 -1.102 1.00 0.00 H new ATOM 0 HE22 GLN A 53 10.474 -2.900 -2.731 1.00 0.00 H new