USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 269 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 29 CYS SG : rot -152:sc= -2.09! USER MOD Set 1.2: A 32 CYS SG : rot 47:sc= 0.651! USER MOD Set 1.3: A 35 TYR OH : rot 163:sc= -1.05 USER MOD Set 1.4: A 51 HIS : no HE2:sc= -11.1! C(o=-14!,f=-10!) USER MOD Set 1.5: A 55 HIS : no HE2:sc= -0.166 K(o=-14,f=-11) USER MOD Set 2.1: A 14 CYS SG : rot 135:sc= 0.717 USER MOD Set 2.2: A 17 CYS SG : rot -142:sc= -0.459 USER MOD Set 2.3: A 38 CYS SG : rot -45:sc= 0.868 USER MOD Set 2.4: A 41 CYS SG : rot 142:sc= 0.276 USER MOD Set 2.5: A 46 HIS : no HE2:sc= -2.82 K(o=-1.4,f=1.6) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc=-0.000567 X(o=-0.00057,f=0) USER MOD Single : A 31 GLN : amide:sc= -1.78 K(o=-1.8,f=-7.2!) USER MOD Single : A 33 HIS : no HD1:sc= -0.211 X(o=-0.21,f=-0.062) USER MOD Single : A 34 ASN : amide:sc= -0.141 K(o=-0.14,f=1.2) USER MOD Single : A 36 GLN : amide:sc= -0.417 K(o=-0.42,f=-4!) USER MOD Single : A 39 GLN : amide:sc= -2.27 X(o=-2.3,f=-2.5!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= -0.0492 X(o=-0.049,f=-0.049) USER MOD Single : A 54 GLN : amide:sc= -0.307 X(o=-0.31,f=-0.75) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 MET CE :methyl -116:sc= -0.652 (180deg=-3.11) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 164 N CYS A 14 -9.546 -0.937 2.014 1.00 0.00 N ATOM 165 CA CYS A 14 -9.363 -2.354 2.307 1.00 0.00 C ATOM 166 C CYS A 14 -10.533 -3.175 1.774 1.00 0.00 C ATOM 167 O CYS A 14 -11.482 -2.630 1.210 1.00 0.00 O ATOM 168 CB CYS A 14 -9.219 -2.570 3.815 1.00 0.00 C ATOM 169 SG CYS A 14 -8.182 -3.998 4.266 1.00 0.00 S ATOM 0 HA CYS A 14 -8.452 -2.687 1.810 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.794 -1.671 4.261 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.210 -2.703 4.248 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.362 -3.656 5.215 1.00 0.00 H new ATOM 174 N SER A 15 -10.458 -4.490 1.956 1.00 0.00 N ATOM 175 CA SER A 15 -11.508 -5.387 1.490 1.00 0.00 C ATOM 176 C SER A 15 -12.496 -5.695 2.612 1.00 0.00 C ATOM 177 O SER A 15 -13.707 -5.739 2.393 1.00 0.00 O ATOM 178 CB SER A 15 -10.900 -6.687 0.960 1.00 0.00 C ATOM 179 OG SER A 15 -11.904 -7.554 0.461 1.00 0.00 O ATOM 0 H SER A 15 -9.681 -4.957 2.423 1.00 0.00 H new ATOM 0 HA SER A 15 -12.045 -4.890 0.682 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.184 -6.461 0.169 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.348 -7.185 1.757 1.00 0.00 H new ATOM 0 HG SER A 15 -11.489 -8.377 0.127 1.00 0.00 H new ATOM 185 N TYR A 16 -11.970 -5.908 3.813 1.00 0.00 N ATOM 186 CA TYR A 16 -12.804 -6.214 4.969 1.00 0.00 C ATOM 187 C TYR A 16 -13.136 -4.948 5.752 1.00 0.00 C ATOM 188 O TYR A 16 -14.278 -4.487 5.756 1.00 0.00 O ATOM 189 CB TYR A 16 -12.099 -7.220 5.880 1.00 0.00 C ATOM 190 CG TYR A 16 -12.932 -7.650 7.066 1.00 0.00 C ATOM 191 CD1 TYR A 16 -13.202 -6.770 8.107 1.00 0.00 C ATOM 192 CD2 TYR A 16 -13.451 -8.937 7.146 1.00 0.00 C ATOM 193 CE1 TYR A 16 -13.962 -7.159 9.193 1.00 0.00 C ATOM 194 CE2 TYR A 16 -14.213 -9.334 8.227 1.00 0.00 C ATOM 195 CZ TYR A 16 -14.465 -8.442 9.248 1.00 0.00 C ATOM 196 OH TYR A 16 -15.224 -8.833 10.328 1.00 0.00 O ATOM 0 H TYR A 16 -10.970 -5.874 4.011 1.00 0.00 H new ATOM 0 HA TYR A 16 -13.735 -6.651 4.608 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.831 -8.101 5.296 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.168 -6.781 6.240 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.811 -5.764 8.066 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -13.255 -9.639 6.349 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.161 -6.463 9.994 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -14.609 -10.338 8.273 1.00 0.00 H new ATOM 0 HH TYR A 16 -15.502 -9.766 10.212 1.00 0.00 H new ATOM 206 N CYS A 17 -12.129 -4.388 6.414 1.00 0.00 N ATOM 207 CA CYS A 17 -12.312 -3.175 7.202 1.00 0.00 C ATOM 208 C CYS A 17 -12.653 -1.989 6.303 1.00 0.00 C ATOM 209 O CYS A 17 -13.132 -0.957 6.774 1.00 0.00 O ATOM 210 CB CYS A 17 -11.047 -2.870 8.008 1.00 0.00 C ATOM 211 SG CYS A 17 -9.697 -2.142 7.027 1.00 0.00 S ATOM 0 H CYS A 17 -11.177 -4.755 6.420 1.00 0.00 H new ATOM 0 HA CYS A 17 -13.142 -3.339 7.889 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.302 -2.187 8.819 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.691 -3.792 8.468 1.00 0.00 H new ATOM 0 HG CYS A 17 -8.558 -2.617 7.436 1.00 0.00 H new ATOM 331 N ARG A 26 -0.587 -2.820 1.914 1.00 0.00 N ATOM 332 CA ARG A 26 -1.174 -3.855 1.071 1.00 0.00 C ATOM 333 C ARG A 26 -0.579 -5.222 1.393 1.00 0.00 C ATOM 334 O ARG A 26 0.577 -5.499 1.072 1.00 0.00 O ATOM 335 CB ARG A 26 -0.952 -3.526 -0.407 1.00 0.00 C ATOM 336 CG ARG A 26 -1.520 -2.179 -0.823 1.00 0.00 C ATOM 337 CD ARG A 26 -3.036 -2.225 -0.935 1.00 0.00 C ATOM 338 NE ARG A 26 -3.639 -0.909 -0.737 1.00 0.00 N ATOM 339 CZ ARG A 26 -3.782 -0.013 -1.707 1.00 0.00 C ATOM 340 NH1 ARG A 26 -3.367 -0.289 -2.936 1.00 0.00 N ATOM 341 NH2 ARG A 26 -4.341 1.162 -1.449 1.00 0.00 N ATOM 0 HA ARG A 26 -2.245 -3.888 1.273 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.117 -3.540 -0.617 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.407 -4.307 -1.017 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.231 -1.420 -0.096 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.092 -1.882 -1.781 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.316 -2.608 -1.916 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.433 -2.921 -0.196 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.968 -0.665 0.197 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -2.937 -1.191 -3.138 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.478 0.401 -3.679 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.661 1.378 -0.505 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.450 1.849 -2.195 1.00 0.00 H new ATOM 355 N TYR A 27 -1.375 -6.073 2.031 1.00 0.00 N ATOM 356 CA TYR A 27 -0.926 -7.410 2.400 1.00 0.00 C ATOM 357 C TYR A 27 -1.833 -8.476 1.792 1.00 0.00 C ATOM 358 O TYR A 27 -2.990 -8.622 2.188 1.00 0.00 O ATOM 359 CB TYR A 27 -0.895 -7.558 3.922 1.00 0.00 C ATOM 360 CG TYR A 27 0.052 -6.598 4.605 1.00 0.00 C ATOM 361 CD1 TYR A 27 1.417 -6.853 4.651 1.00 0.00 C ATOM 362 CD2 TYR A 27 -0.418 -5.435 5.204 1.00 0.00 C ATOM 363 CE1 TYR A 27 2.287 -5.978 5.275 1.00 0.00 C ATOM 364 CE2 TYR A 27 0.444 -4.555 5.828 1.00 0.00 C ATOM 365 CZ TYR A 27 1.795 -4.831 5.861 1.00 0.00 C ATOM 366 OH TYR A 27 2.657 -3.956 6.483 1.00 0.00 O ATOM 0 H TYR A 27 -2.335 -5.860 2.303 1.00 0.00 H new ATOM 0 HA TYR A 27 0.081 -7.549 2.008 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.900 -7.404 4.314 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.608 -8.579 4.173 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.805 -7.750 4.192 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.475 -5.216 5.181 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.345 -6.192 5.303 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.062 -3.655 6.288 1.00 0.00 H new ATOM 0 HH TYR A 27 2.150 -3.198 6.843 1.00 0.00 H new ATOM 376 N ARG A 28 -1.298 -9.220 0.830 1.00 0.00 N ATOM 377 CA ARG A 28 -2.058 -10.272 0.166 1.00 0.00 C ATOM 378 C ARG A 28 -1.651 -11.647 0.688 1.00 0.00 C ATOM 379 O ARG A 28 -0.468 -11.990 0.712 1.00 0.00 O ATOM 380 CB ARG A 28 -1.846 -10.207 -1.348 1.00 0.00 C ATOM 381 CG ARG A 28 -2.782 -11.111 -2.133 1.00 0.00 C ATOM 382 CD ARG A 28 -2.472 -11.075 -3.621 1.00 0.00 C ATOM 383 NE ARG A 28 -3.558 -11.637 -4.421 1.00 0.00 N ATOM 384 CZ ARG A 28 -3.383 -12.177 -5.621 1.00 0.00 C ATOM 385 NH1 ARG A 28 -2.172 -12.229 -6.159 1.00 0.00 N ATOM 386 NH2 ARG A 28 -4.421 -12.667 -6.287 1.00 0.00 N ATOM 0 H ARG A 28 -0.341 -9.114 0.493 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.114 -10.116 0.385 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.983 -9.178 -1.682 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.815 -10.481 -1.574 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.694 -12.134 -1.766 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.814 -10.800 -1.967 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.291 -10.045 -3.929 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.555 -11.631 -3.814 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.502 -11.613 -4.036 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.371 -11.853 -5.651 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.041 -12.645 -7.081 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.354 -12.629 -5.877 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.286 -13.082 -7.209 1.00 0.00 H new ATOM 400 N CYS A 29 -2.639 -12.432 1.106 1.00 0.00 N ATOM 401 CA CYS A 29 -2.385 -13.769 1.628 1.00 0.00 C ATOM 402 C CYS A 29 -1.500 -14.567 0.675 1.00 0.00 C ATOM 403 O CYS A 29 -1.393 -14.241 -0.507 1.00 0.00 O ATOM 404 CB CYS A 29 -3.705 -14.509 1.855 1.00 0.00 C ATOM 405 SG CYS A 29 -3.512 -16.292 2.175 1.00 0.00 S ATOM 0 H CYS A 29 -3.623 -12.165 1.093 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.864 -13.667 2.580 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.224 -14.053 2.698 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.340 -14.374 0.979 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.575 -16.923 1.772 1.00 0.00 H new ATOM 410 N GLN A 30 -0.867 -15.612 1.199 1.00 0.00 N ATOM 411 CA GLN A 30 0.009 -16.455 0.395 1.00 0.00 C ATOM 412 C GLN A 30 -0.790 -17.241 -0.639 1.00 0.00 C ATOM 413 O GLN A 30 -0.750 -16.934 -1.830 1.00 0.00 O ATOM 414 CB GLN A 30 0.790 -17.417 1.293 1.00 0.00 C ATOM 415 CG GLN A 30 1.930 -16.755 2.048 1.00 0.00 C ATOM 416 CD GLN A 30 3.081 -17.705 2.317 1.00 0.00 C ATOM 417 OE1 GLN A 30 2.912 -18.734 2.971 1.00 0.00 O ATOM 418 NE2 GLN A 30 4.261 -17.363 1.812 1.00 0.00 N ATOM 0 H GLN A 30 -0.945 -15.895 2.176 1.00 0.00 H new ATOM 0 HA GLN A 30 0.711 -15.809 -0.131 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.105 -17.869 2.010 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.191 -18.226 0.682 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.294 -15.902 1.475 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.556 -16.366 2.995 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.356 -16.500 1.276 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.072 -17.963 1.960 1.00 0.00 H new ATOM 427 N GLN A 31 -1.514 -18.254 -0.175 1.00 0.00 N ATOM 428 CA GLN A 31 -2.321 -19.084 -1.062 1.00 0.00 C ATOM 429 C GLN A 31 -3.808 -18.805 -0.864 1.00 0.00 C ATOM 430 O GLN A 31 -4.403 -19.226 0.128 1.00 0.00 O ATOM 431 CB GLN A 31 -2.031 -20.565 -0.813 1.00 0.00 C ATOM 432 CG GLN A 31 -2.315 -21.451 -2.015 1.00 0.00 C ATOM 433 CD GLN A 31 -3.747 -21.947 -2.050 1.00 0.00 C ATOM 434 OE1 GLN A 31 -4.661 -21.272 -1.577 1.00 0.00 O ATOM 435 NE2 GLN A 31 -3.950 -23.133 -2.612 1.00 0.00 N ATOM 0 H GLN A 31 -1.559 -18.520 0.809 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.057 -18.837 -2.090 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.985 -20.679 -0.527 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.631 -20.907 0.030 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.105 -20.895 -2.929 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.639 -22.306 -1.999 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -3.163 -23.659 -2.992 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -4.893 -23.518 -2.664 1.00 0.00 H new ATOM 444 N CYS A 32 -4.402 -18.093 -1.815 1.00 0.00 N ATOM 445 CA CYS A 32 -5.819 -17.756 -1.746 1.00 0.00 C ATOM 446 C CYS A 32 -6.270 -17.038 -3.015 1.00 0.00 C ATOM 447 O CYS A 32 -5.470 -16.394 -3.695 1.00 0.00 O ATOM 448 CB CYS A 32 -6.098 -16.879 -0.524 1.00 0.00 C ATOM 449 SG CYS A 32 -6.592 -17.810 0.962 1.00 0.00 S ATOM 0 H CYS A 32 -3.924 -17.738 -2.643 1.00 0.00 H new ATOM 0 HA CYS A 32 -6.383 -18.684 -1.655 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.205 -16.298 -0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.886 -16.168 -0.773 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.792 -18.821 1.127 1.00 0.00 H new ATOM 454 N HIS A 33 -7.557 -17.153 -3.328 1.00 0.00 N ATOM 455 CA HIS A 33 -8.115 -16.514 -4.514 1.00 0.00 C ATOM 456 C HIS A 33 -8.048 -14.994 -4.395 1.00 0.00 C ATOM 457 O HIS A 33 -7.246 -14.344 -5.064 1.00 0.00 O ATOM 458 CB HIS A 33 -9.563 -16.957 -4.725 1.00 0.00 C ATOM 459 CG HIS A 33 -9.691 -18.236 -5.495 1.00 0.00 C ATOM 460 ND1 HIS A 33 -10.737 -19.117 -5.320 1.00 0.00 N ATOM 461 CD2 HIS A 33 -8.899 -18.779 -6.448 1.00 0.00 C ATOM 462 CE1 HIS A 33 -10.582 -20.148 -6.132 1.00 0.00 C ATOM 463 NE2 HIS A 33 -9.474 -19.967 -6.828 1.00 0.00 N ATOM 0 H HIS A 33 -8.232 -17.683 -2.777 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.520 -16.820 -5.375 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -10.043 -17.077 -3.754 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -10.102 -16.170 -5.252 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -7.984 -18.357 -6.838 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -11.248 -20.994 -6.213 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -9.105 -20.606 -7.533 1.00 0.00 H new ATOM 471 N ASN A 34 -8.897 -14.435 -3.539 1.00 0.00 N ATOM 472 CA ASN A 34 -8.935 -12.991 -3.334 1.00 0.00 C ATOM 473 C ASN A 34 -8.972 -12.654 -1.846 1.00 0.00 C ATOM 474 O ASN A 34 -10.041 -12.455 -1.270 1.00 0.00 O ATOM 475 CB ASN A 34 -10.154 -12.387 -4.035 1.00 0.00 C ATOM 476 CG ASN A 34 -11.368 -13.292 -3.965 1.00 0.00 C ATOM 477 OD1 ASN A 34 -11.803 -13.684 -2.881 1.00 0.00 O ATOM 478 ND2 ASN A 34 -11.922 -13.630 -5.123 1.00 0.00 N ATOM 0 H ASN A 34 -9.567 -14.959 -2.976 1.00 0.00 H new ATOM 0 HA ASN A 34 -8.029 -12.564 -3.763 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -10.393 -11.427 -3.579 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.910 -12.192 -5.079 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.741 -14.238 -5.138 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.529 -13.282 -5.997 1.00 0.00 H new ATOM 485 N TYR A 35 -7.796 -12.592 -1.231 1.00 0.00 N ATOM 486 CA TYR A 35 -7.693 -12.281 0.190 1.00 0.00 C ATOM 487 C TYR A 35 -6.620 -11.225 0.441 1.00 0.00 C ATOM 488 O TYR A 35 -5.427 -11.526 0.438 1.00 0.00 O ATOM 489 CB TYR A 35 -7.376 -13.546 0.989 1.00 0.00 C ATOM 490 CG TYR A 35 -7.801 -13.470 2.438 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.098 -13.789 2.819 1.00 0.00 C ATOM 492 CD2 TYR A 35 -6.905 -13.081 3.426 1.00 0.00 C ATOM 493 CE1 TYR A 35 -9.491 -13.720 4.142 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.288 -13.011 4.751 1.00 0.00 C ATOM 495 CZ TYR A 35 -8.583 -13.331 5.104 1.00 0.00 C ATOM 496 OH TYR A 35 -8.970 -13.263 6.423 1.00 0.00 O ATOM 0 H TYR A 35 -6.901 -12.753 -1.694 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.653 -11.883 0.519 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.870 -14.396 0.518 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.304 -13.735 0.943 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -9.811 -14.096 2.069 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.891 -12.829 3.153 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -10.504 -13.969 4.421 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.578 -12.708 5.506 1.00 0.00 H new ATOM 0 HH TYR A 35 -8.176 -13.243 6.996 1.00 0.00 H new ATOM 506 N GLN A 36 -7.055 -9.988 0.657 1.00 0.00 N ATOM 507 CA GLN A 36 -6.133 -8.888 0.909 1.00 0.00 C ATOM 508 C GLN A 36 -6.511 -8.142 2.184 1.00 0.00 C ATOM 509 O GLN A 36 -7.690 -7.900 2.448 1.00 0.00 O ATOM 510 CB GLN A 36 -6.122 -7.922 -0.277 1.00 0.00 C ATOM 511 CG GLN A 36 -5.431 -8.480 -1.511 1.00 0.00 C ATOM 512 CD GLN A 36 -6.385 -9.210 -2.435 1.00 0.00 C ATOM 513 OE1 GLN A 36 -7.488 -9.586 -2.036 1.00 0.00 O ATOM 514 NE2 GLN A 36 -5.966 -9.414 -3.678 1.00 0.00 N ATOM 0 H GLN A 36 -8.040 -9.723 0.662 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.135 -9.306 1.037 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.149 -7.662 -0.533 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -5.625 -6.999 0.022 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.956 -7.665 -2.056 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -4.638 -9.161 -1.202 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -5.044 -9.085 -3.966 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -6.566 -9.899 -4.345 1.00 0.00 H new ATOM 523 N LEU A 37 -5.505 -7.779 2.972 1.00 0.00 N ATOM 524 CA LEU A 37 -5.732 -7.060 4.221 1.00 0.00 C ATOM 525 C LEU A 37 -4.683 -5.970 4.420 1.00 0.00 C ATOM 526 O LEU A 37 -3.632 -5.980 3.778 1.00 0.00 O ATOM 527 CB LEU A 37 -5.706 -8.031 5.403 1.00 0.00 C ATOM 528 CG LEU A 37 -6.770 -9.129 5.392 1.00 0.00 C ATOM 529 CD1 LEU A 37 -6.595 -10.053 6.587 1.00 0.00 C ATOM 530 CD2 LEU A 37 -8.165 -8.521 5.386 1.00 0.00 C ATOM 0 H LEU A 37 -4.524 -7.971 2.768 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.713 -6.589 4.167 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.725 -8.504 5.438 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.815 -7.456 6.322 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.648 -9.717 4.482 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.361 -10.828 6.563 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.609 -10.516 6.548 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.690 -9.478 7.508 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.909 -9.318 5.378 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.299 -7.908 6.278 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.288 -7.901 4.498 1.00 0.00 H new ATOM 542 N CYS A 38 -4.974 -5.033 5.315 1.00 0.00 N ATOM 543 CA CYS A 38 -4.056 -3.937 5.601 1.00 0.00 C ATOM 544 C CYS A 38 -3.282 -4.198 6.890 1.00 0.00 C ATOM 545 O CYS A 38 -3.567 -5.152 7.614 1.00 0.00 O ATOM 546 CB CYS A 38 -4.823 -2.618 5.713 1.00 0.00 C ATOM 547 SG CYS A 38 -6.022 -2.568 7.084 1.00 0.00 S ATOM 0 H CYS A 38 -5.839 -5.010 5.855 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.345 -3.868 4.778 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.109 -1.804 5.840 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.350 -2.436 4.777 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.702 -3.676 7.106 1.00 0.00 H new ATOM 552 N GLN A 39 -2.303 -3.344 7.170 1.00 0.00 N ATOM 553 CA GLN A 39 -1.488 -3.483 8.371 1.00 0.00 C ATOM 554 C GLN A 39 -2.357 -3.796 9.585 1.00 0.00 C ATOM 555 O GLN A 39 -2.100 -4.755 10.313 1.00 0.00 O ATOM 556 CB GLN A 39 -0.686 -2.204 8.619 1.00 0.00 C ATOM 557 CG GLN A 39 0.222 -2.282 9.835 1.00 0.00 C ATOM 558 CD GLN A 39 -0.462 -1.818 11.106 1.00 0.00 C ATOM 559 OE1 GLN A 39 -1.134 -2.596 11.783 1.00 0.00 O ATOM 560 NE2 GLN A 39 -0.294 -0.543 11.437 1.00 0.00 N ATOM 0 H GLN A 39 -2.055 -2.549 6.582 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.798 -4.312 8.218 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.082 -1.987 7.738 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.377 -1.370 8.745 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.562 -3.310 9.964 1.00 0.00 H new ATOM 0 HG3 GLN A 39 1.109 -1.672 9.661 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.272 0.067 10.847 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -0.730 -0.174 12.282 1.00 0.00 H new ATOM 569 N ASP A 40 -3.385 -2.982 9.796 1.00 0.00 N ATOM 570 CA ASP A 40 -4.292 -3.173 10.922 1.00 0.00 C ATOM 571 C ASP A 40 -4.948 -4.549 10.864 1.00 0.00 C ATOM 572 O ASP A 40 -4.734 -5.388 11.739 1.00 0.00 O ATOM 573 CB ASP A 40 -5.365 -2.083 10.931 1.00 0.00 C ATOM 574 CG ASP A 40 -6.305 -2.205 12.114 1.00 0.00 C ATOM 575 OD1 ASP A 40 -5.911 -2.825 13.124 1.00 0.00 O ATOM 576 OD2 ASP A 40 -7.434 -1.680 12.030 1.00 0.00 O ATOM 0 H ASP A 40 -3.611 -2.184 9.203 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.710 -3.106 11.841 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.885 -1.105 10.952 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.940 -2.136 10.007 1.00 0.00 H new ATOM 581 N CYS A 41 -5.749 -4.773 9.828 1.00 0.00 N ATOM 582 CA CYS A 41 -6.438 -6.046 9.655 1.00 0.00 C ATOM 583 C CYS A 41 -5.558 -7.207 10.109 1.00 0.00 C ATOM 584 O CYS A 41 -5.964 -8.021 10.939 1.00 0.00 O ATOM 585 CB CYS A 41 -6.840 -6.238 8.192 1.00 0.00 C ATOM 586 SG CYS A 41 -8.441 -5.486 7.756 1.00 0.00 S ATOM 0 H CYS A 41 -5.937 -4.089 9.095 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.336 -6.031 10.272 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.065 -5.812 7.555 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.881 -7.305 7.975 1.00 0.00 H new ATOM 0 HG CYS A 41 -8.368 -4.970 6.565 1.00 0.00 H new ATOM 591 N PHE A 42 -4.350 -7.277 9.558 1.00 0.00 N ATOM 592 CA PHE A 42 -3.412 -8.338 9.905 1.00 0.00 C ATOM 593 C PHE A 42 -3.118 -8.336 11.402 1.00 0.00 C ATOM 594 O PHE A 42 -3.361 -9.325 12.095 1.00 0.00 O ATOM 595 CB PHE A 42 -2.110 -8.174 9.118 1.00 0.00 C ATOM 596 CG PHE A 42 -1.238 -9.397 9.141 1.00 0.00 C ATOM 597 CD1 PHE A 42 -1.752 -10.637 8.797 1.00 0.00 C ATOM 598 CD2 PHE A 42 0.096 -9.306 9.505 1.00 0.00 C ATOM 599 CE1 PHE A 42 -0.952 -11.764 8.818 1.00 0.00 C ATOM 600 CE2 PHE A 42 0.901 -10.429 9.527 1.00 0.00 C ATOM 601 CZ PHE A 42 0.376 -11.660 9.182 1.00 0.00 C ATOM 0 H PHE A 42 -3.998 -6.612 8.870 1.00 0.00 H new ATOM 0 HA PHE A 42 -3.869 -9.292 9.644 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.349 -7.927 8.084 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.552 -7.332 9.526 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.789 -10.724 8.509 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.511 -8.346 9.775 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.365 -12.725 8.550 1.00 0.00 H new ATOM 0 HE2 PHE A 42 1.939 -10.345 9.813 1.00 0.00 H new ATOM 0 HZ PHE A 42 1.003 -12.539 9.197 1.00 0.00 H new ATOM 611 N TRP A 43 -2.593 -7.220 11.894 1.00 0.00 N ATOM 612 CA TRP A 43 -2.265 -7.089 13.310 1.00 0.00 C ATOM 613 C TRP A 43 -3.352 -7.710 14.180 1.00 0.00 C ATOM 614 O TRP A 43 -3.061 -8.460 15.112 1.00 0.00 O ATOM 615 CB TRP A 43 -2.079 -5.616 13.677 1.00 0.00 C ATOM 616 CG TRP A 43 -0.692 -5.111 13.421 1.00 0.00 C ATOM 617 CD1 TRP A 43 0.015 -5.210 12.257 1.00 0.00 C ATOM 618 CD2 TRP A 43 0.157 -4.428 14.351 1.00 0.00 C ATOM 619 NE1 TRP A 43 1.252 -4.631 12.407 1.00 0.00 N ATOM 620 CE2 TRP A 43 1.363 -4.143 13.682 1.00 0.00 C ATOM 621 CE3 TRP A 43 0.014 -4.028 15.682 1.00 0.00 C ATOM 622 CZ2 TRP A 43 2.418 -3.478 14.301 1.00 0.00 C ATOM 623 CZ3 TRP A 43 1.062 -3.369 16.295 1.00 0.00 C ATOM 624 CH2 TRP A 43 2.251 -3.098 15.605 1.00 0.00 C ATOM 0 H TRP A 43 -2.385 -6.393 11.334 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.332 -7.622 13.493 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.788 -5.015 13.108 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.319 -5.478 14.731 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.345 -5.675 11.351 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.971 -4.574 11.686 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.899 -4.230 16.222 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.336 -3.269 13.771 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.963 -3.057 17.324 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.051 -2.579 16.112 1.00 0.00 H new ATOM 635 N ARG A 44 -4.605 -7.393 13.871 1.00 0.00 N ATOM 636 CA ARG A 44 -5.735 -7.919 14.627 1.00 0.00 C ATOM 637 C ARG A 44 -5.959 -9.396 14.313 1.00 0.00 C ATOM 638 O ARG A 44 -6.270 -10.189 15.200 1.00 0.00 O ATOM 639 CB ARG A 44 -7.002 -7.122 14.312 1.00 0.00 C ATOM 640 CG ARG A 44 -6.884 -5.640 14.626 1.00 0.00 C ATOM 641 CD ARG A 44 -8.243 -4.959 14.621 1.00 0.00 C ATOM 642 NE ARG A 44 -8.145 -3.539 14.948 1.00 0.00 N ATOM 643 CZ ARG A 44 -9.147 -2.832 15.461 1.00 0.00 C ATOM 644 NH1 ARG A 44 -10.314 -3.411 15.704 1.00 0.00 N ATOM 645 NH2 ARG A 44 -8.980 -1.544 15.732 1.00 0.00 N ATOM 0 H ARG A 44 -4.863 -6.774 13.102 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.507 -7.821 15.688 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.244 -7.243 13.256 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -7.834 -7.540 14.879 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.414 -5.510 15.601 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.234 -5.162 13.893 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.702 -5.074 13.639 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -8.898 -5.452 15.339 1.00 0.00 H new ATOM 0 HE ARG A 44 -7.259 -3.064 14.773 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -10.445 -4.401 15.497 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -11.081 -2.866 16.098 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -8.083 -1.096 15.547 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -9.749 -1.002 16.126 1.00 0.00 H new ATOM 659 N GLY A 45 -5.798 -9.756 13.043 1.00 0.00 N ATOM 660 CA GLY A 45 -5.987 -11.136 12.635 1.00 0.00 C ATOM 661 C GLY A 45 -7.371 -11.390 12.072 1.00 0.00 C ATOM 662 O GLY A 45 -8.361 -11.368 12.804 1.00 0.00 O ATOM 0 H GLY A 45 -5.540 -9.117 12.290 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.240 -11.395 11.885 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.820 -11.791 13.490 1.00 0.00 H new ATOM 666 N HIS A 46 -7.442 -11.629 10.766 1.00 0.00 N ATOM 667 CA HIS A 46 -8.716 -11.887 10.105 1.00 0.00 C ATOM 668 C HIS A 46 -8.693 -13.233 9.385 1.00 0.00 C ATOM 669 O HIS A 46 -7.644 -13.682 8.924 1.00 0.00 O ATOM 670 CB HIS A 46 -9.034 -10.770 9.111 1.00 0.00 C ATOM 671 CG HIS A 46 -9.604 -9.542 9.752 1.00 0.00 C ATOM 672 ND1 HIS A 46 -10.441 -8.668 9.091 1.00 0.00 N ATOM 673 CD2 HIS A 46 -9.455 -9.046 11.002 1.00 0.00 C ATOM 674 CE1 HIS A 46 -10.780 -7.685 9.907 1.00 0.00 C ATOM 675 NE2 HIS A 46 -10.195 -7.891 11.073 1.00 0.00 N ATOM 0 H HIS A 46 -6.633 -11.649 10.145 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.493 -11.917 10.869 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.123 -10.501 8.576 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -9.740 -11.144 8.370 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -10.750 -8.765 8.124 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -8.864 -9.478 11.796 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -11.426 -6.855 9.662 1.00 0.00 H new ATOM 683 N ALA A 47 -9.855 -13.870 9.295 1.00 0.00 N ATOM 684 CA ALA A 47 -9.967 -15.163 8.631 1.00 0.00 C ATOM 685 C ALA A 47 -11.422 -15.611 8.545 1.00 0.00 C ATOM 686 O ALA A 47 -12.332 -14.877 8.928 1.00 0.00 O ATOM 687 CB ALA A 47 -9.134 -16.206 9.362 1.00 0.00 C ATOM 0 H ALA A 47 -10.732 -13.512 9.673 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.586 -15.057 7.615 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.227 -17.166 8.855 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -8.088 -15.898 9.367 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.489 -16.301 10.388 1.00 0.00 H new ATOM 693 N GLY A 48 -11.635 -16.822 8.038 1.00 0.00 N ATOM 694 CA GLY A 48 -12.982 -17.347 7.910 1.00 0.00 C ATOM 695 C GLY A 48 -13.007 -18.743 7.320 1.00 0.00 C ATOM 696 O GLY A 48 -11.962 -19.311 7.009 1.00 0.00 O ATOM 0 H GLY A 48 -10.898 -17.449 7.714 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.457 -17.362 8.891 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.570 -16.679 7.281 1.00 0.00 H new ATOM 700 N GLY A 49 -14.206 -19.297 7.166 1.00 0.00 N ATOM 701 CA GLY A 49 -14.340 -20.631 6.611 1.00 0.00 C ATOM 702 C GLY A 49 -13.398 -20.874 5.449 1.00 0.00 C ATOM 703 O GLY A 49 -12.966 -22.003 5.215 1.00 0.00 O ATOM 0 H GLY A 49 -15.086 -18.846 7.416 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -14.146 -21.367 7.391 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -15.367 -20.781 6.279 1.00 0.00 H new ATOM 707 N SER A 50 -13.078 -19.811 4.717 1.00 0.00 N ATOM 708 CA SER A 50 -12.185 -19.915 3.569 1.00 0.00 C ATOM 709 C SER A 50 -10.735 -19.690 3.987 1.00 0.00 C ATOM 710 O SER A 50 -9.941 -20.629 4.044 1.00 0.00 O ATOM 711 CB SER A 50 -12.581 -18.900 2.495 1.00 0.00 C ATOM 712 OG SER A 50 -13.813 -19.252 1.890 1.00 0.00 O ATOM 0 H SER A 50 -13.424 -18.869 4.899 1.00 0.00 H new ATOM 0 HA SER A 50 -12.275 -20.921 3.159 1.00 0.00 H new ATOM 0 HB2 SER A 50 -12.661 -17.908 2.940 1.00 0.00 H new ATOM 0 HB3 SER A 50 -11.801 -18.847 1.735 1.00 0.00 H new ATOM 0 HG SER A 50 -14.045 -18.587 1.209 1.00 0.00 H new ATOM 718 N HIS A 51 -10.397 -18.438 4.278 1.00 0.00 N ATOM 719 CA HIS A 51 -9.042 -18.088 4.691 1.00 0.00 C ATOM 720 C HIS A 51 -8.743 -18.630 6.086 1.00 0.00 C ATOM 721 O HIS A 51 -9.635 -18.726 6.929 1.00 0.00 O ATOM 722 CB HIS A 51 -8.856 -16.571 4.670 1.00 0.00 C ATOM 723 CG HIS A 51 -7.492 -16.129 5.105 1.00 0.00 C ATOM 724 ND1 HIS A 51 -6.381 -16.207 4.292 1.00 0.00 N ATOM 725 CD2 HIS A 51 -7.064 -15.600 6.275 1.00 0.00 C ATOM 726 CE1 HIS A 51 -5.328 -15.747 4.943 1.00 0.00 C ATOM 727 NE2 HIS A 51 -5.716 -15.372 6.149 1.00 0.00 N ATOM 0 H HIS A 51 -11.042 -17.649 4.236 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.345 -18.542 3.987 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.043 -16.204 3.661 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.602 -16.113 5.319 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -6.374 -16.564 3.337 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -7.670 -15.395 7.145 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -4.322 -15.688 4.556 1.00 0.00 H new ATOM 735 N SER A 52 -7.484 -18.983 6.321 1.00 0.00 N ATOM 736 CA SER A 52 -7.068 -19.519 7.612 1.00 0.00 C ATOM 737 C SER A 52 -6.178 -18.525 8.352 1.00 0.00 C ATOM 738 O SER A 52 -5.323 -17.875 7.752 1.00 0.00 O ATOM 739 CB SER A 52 -6.326 -20.843 7.423 1.00 0.00 C ATOM 740 OG SER A 52 -6.307 -21.594 8.624 1.00 0.00 O ATOM 0 H SER A 52 -6.734 -18.908 5.634 1.00 0.00 H new ATOM 0 HA SER A 52 -7.962 -19.694 8.210 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.807 -21.423 6.635 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.305 -20.647 7.097 1.00 0.00 H new ATOM 0 HG SER A 52 -5.828 -22.436 8.476 1.00 0.00 H new ATOM 746 N ASN A 53 -6.386 -18.414 9.660 1.00 0.00 N ATOM 747 CA ASN A 53 -5.603 -17.499 10.483 1.00 0.00 C ATOM 748 C ASN A 53 -4.111 -17.787 10.348 1.00 0.00 C ATOM 749 O ASN A 53 -3.279 -16.905 10.558 1.00 0.00 O ATOM 750 CB ASN A 53 -6.025 -17.613 11.950 1.00 0.00 C ATOM 751 CG ASN A 53 -5.049 -16.928 12.887 1.00 0.00 C ATOM 752 OD1 ASN A 53 -4.458 -17.565 13.759 1.00 0.00 O ATOM 753 ND2 ASN A 53 -4.875 -15.623 12.709 1.00 0.00 N ATOM 0 H ASN A 53 -7.090 -18.946 10.173 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.792 -16.484 10.135 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -7.015 -17.174 12.076 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -6.107 -18.666 12.221 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -4.230 -15.108 13.308 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -5.386 -15.136 11.973 1.00 0.00 H new ATOM 760 N GLN A 54 -3.782 -19.025 9.994 1.00 0.00 N ATOM 761 CA GLN A 54 -2.391 -19.428 9.830 1.00 0.00 C ATOM 762 C GLN A 54 -1.806 -18.857 8.542 1.00 0.00 C ATOM 763 O GLN A 54 -0.625 -18.513 8.483 1.00 0.00 O ATOM 764 CB GLN A 54 -2.277 -20.953 9.824 1.00 0.00 C ATOM 765 CG GLN A 54 -2.680 -21.599 11.140 1.00 0.00 C ATOM 766 CD GLN A 54 -2.009 -20.953 12.337 1.00 0.00 C ATOM 767 OE1 GLN A 54 -2.464 -19.925 12.838 1.00 0.00 O ATOM 768 NE2 GLN A 54 -0.921 -21.556 12.802 1.00 0.00 N ATOM 0 H GLN A 54 -4.460 -19.766 9.815 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.823 -19.032 10.672 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.903 -21.353 9.026 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.249 -21.231 9.592 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -3.762 -21.534 11.256 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -2.425 -22.658 11.113 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -0.579 -22.407 12.355 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -0.427 -21.168 13.606 1.00 0.00 H new ATOM 777 N HIS A 55 -2.641 -18.759 7.512 1.00 0.00 N ATOM 778 CA HIS A 55 -2.207 -18.230 6.224 1.00 0.00 C ATOM 779 C HIS A 55 -1.433 -16.927 6.405 1.00 0.00 C ATOM 780 O HIS A 55 -1.956 -15.955 6.949 1.00 0.00 O ATOM 781 CB HIS A 55 -3.412 -17.998 5.312 1.00 0.00 C ATOM 782 CG HIS A 55 -3.917 -19.246 4.658 1.00 0.00 C ATOM 783 ND1 HIS A 55 -4.790 -19.236 3.590 1.00 0.00 N ATOM 784 CD2 HIS A 55 -3.666 -20.549 4.925 1.00 0.00 C ATOM 785 CE1 HIS A 55 -5.055 -20.479 3.230 1.00 0.00 C ATOM 786 NE2 HIS A 55 -4.385 -21.295 4.023 1.00 0.00 N ATOM 0 H HIS A 55 -3.621 -19.039 7.544 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.547 -18.964 5.762 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.218 -17.552 5.895 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.140 -17.278 4.540 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -5.171 -18.400 3.148 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -3.021 -20.931 5.702 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -5.709 -20.777 2.424 1.00 0.00 H new ATOM 794 N GLN A 56 -0.185 -16.918 5.947 1.00 0.00 N ATOM 795 CA GLN A 56 0.661 -15.736 6.061 1.00 0.00 C ATOM 796 C GLN A 56 0.363 -14.744 4.941 1.00 0.00 C ATOM 797 O GLN A 56 -0.031 -15.134 3.842 1.00 0.00 O ATOM 798 CB GLN A 56 2.137 -16.134 6.026 1.00 0.00 C ATOM 799 CG GLN A 56 2.685 -16.556 7.380 1.00 0.00 C ATOM 800 CD GLN A 56 3.895 -17.462 7.263 1.00 0.00 C ATOM 801 OE1 GLN A 56 3.763 -18.670 7.064 1.00 0.00 O ATOM 802 NE2 GLN A 56 5.083 -16.882 7.386 1.00 0.00 N ATOM 0 H GLN A 56 0.262 -17.715 5.494 1.00 0.00 H new ATOM 0 HA GLN A 56 0.444 -15.255 7.015 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.267 -16.953 5.319 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.723 -15.294 5.652 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.955 -15.668 7.951 1.00 0.00 H new ATOM 0 HG3 GLN A 56 1.904 -17.070 7.940 1.00 0.00 H new ATOM 0 HE21 GLN A 56 5.145 -15.877 7.550 1.00 0.00 H new ATOM 0 HE22 GLN A 56 5.933 -17.441 7.316 1.00 0.00 H new ATOM 811 N MET A 57 0.554 -13.460 5.228 1.00 0.00 N ATOM 812 CA MET A 57 0.306 -12.413 4.244 1.00 0.00 C ATOM 813 C MET A 57 1.618 -11.853 3.704 1.00 0.00 C ATOM 814 O MET A 57 2.618 -11.787 4.419 1.00 0.00 O ATOM 815 CB MET A 57 -0.526 -11.288 4.863 1.00 0.00 C ATOM 816 CG MET A 57 -1.755 -11.781 5.609 1.00 0.00 C ATOM 817 SD MET A 57 -3.024 -12.430 4.505 1.00 0.00 S ATOM 818 CE MET A 57 -3.919 -10.932 4.101 1.00 0.00 C ATOM 0 H MET A 57 0.879 -13.120 6.133 1.00 0.00 H new ATOM 0 HA MET A 57 -0.250 -12.852 3.415 1.00 0.00 H new ATOM 0 HB2 MET A 57 0.101 -10.719 5.549 1.00 0.00 H new ATOM 0 HB3 MET A 57 -0.840 -10.603 4.075 1.00 0.00 H new ATOM 0 HG2 MET A 57 -1.460 -12.558 6.314 1.00 0.00 H new ATOM 0 HG3 MET A 57 -2.173 -10.962 6.195 1.00 0.00 H new ATOM 0 HE1 MET A 57 -4.938 -11.004 4.480 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.421 -10.076 4.557 1.00 0.00 H new ATOM 0 HE3 MET A 57 -3.943 -10.803 3.019 1.00 0.00 H new ATOM 828 N LYS A 58 1.608 -11.450 2.438 1.00 0.00 N ATOM 829 CA LYS A 58 2.797 -10.895 1.801 1.00 0.00 C ATOM 830 C LYS A 58 2.562 -9.448 1.380 1.00 0.00 C ATOM 831 O LYS A 58 1.439 -9.059 1.062 1.00 0.00 O ATOM 832 CB LYS A 58 3.188 -11.735 0.583 1.00 0.00 C ATOM 833 CG LYS A 58 3.548 -13.170 0.925 1.00 0.00 C ATOM 834 CD LYS A 58 4.935 -13.266 1.539 1.00 0.00 C ATOM 835 CE LYS A 58 6.022 -13.168 0.480 1.00 0.00 C ATOM 836 NZ LYS A 58 7.344 -12.827 1.072 1.00 0.00 N ATOM 0 H LYS A 58 0.789 -11.497 1.832 1.00 0.00 H new ATOM 0 HA LYS A 58 3.611 -10.917 2.525 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.362 -11.736 -0.128 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.036 -11.265 0.085 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.813 -13.575 1.620 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.505 -13.782 0.024 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.066 -12.469 2.271 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.032 -14.210 2.075 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.096 -14.116 -0.053 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.747 -12.411 -0.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 8.058 -12.770 0.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.280 -11.910 1.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.619 -13.563 1.754 1.00 0.00 H new ATOM 850 N GLU A 59 3.630 -8.656 1.380 1.00 0.00 N ATOM 851 CA GLU A 59 3.539 -7.252 0.997 1.00 0.00 C ATOM 852 C GLU A 59 3.464 -7.106 -0.521 1.00 0.00 C ATOM 853 O GLU A 59 4.333 -7.590 -1.245 1.00 0.00 O ATOM 854 CB GLU A 59 4.741 -6.474 1.536 1.00 0.00 C ATOM 855 CG GLU A 59 6.080 -7.077 1.148 1.00 0.00 C ATOM 856 CD GLU A 59 7.254 -6.222 1.585 1.00 0.00 C ATOM 857 OE1 GLU A 59 7.235 -5.004 1.309 1.00 0.00 O ATOM 858 OE2 GLU A 59 8.190 -6.770 2.203 1.00 0.00 O ATOM 0 H GLU A 59 4.567 -8.963 1.641 1.00 0.00 H new ATOM 0 HA GLU A 59 2.627 -6.842 1.430 1.00 0.00 H new ATOM 0 HB2 GLU A 59 4.694 -5.449 1.169 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.675 -6.427 2.623 1.00 0.00 H new ATOM 0 HG2 GLU A 59 6.171 -8.067 1.594 1.00 0.00 H new ATOM 0 HG3 GLU A 59 6.115 -7.210 0.067 1.00 0.00 H new