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 -156:sc= -2.53! USER MOD Set 1.2: A 32 CYS SG : rot 44:sc= 0.699! USER MOD Set 1.3: A 35 TYR OH : rot -15:sc= -0.995 USER MOD Set 1.4: A 51 HIS : no HE2:sc= -12.9! C(o=-17!,f=-15!) USER MOD Set 1.5: A 55 HIS : no HE2:sc= -1.3 K(o=-17,f=-15) USER MOD Set 2.1: A 14 CYS SG : rot 138:sc= 1.15 USER MOD Set 2.2: A 17 CYS SG : rot -140:sc= -0.576 USER MOD Set 2.3: A 38 CYS SG : rot -42:sc= 1.24 USER MOD Set 2.4: A 41 CYS SG : rot 139:sc= 0.567 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 X(o=0,f=0) USER MOD Single : A 31 GLN : amide:sc= -0.0409 K(o=-0.041,f=-0.66) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=-0.0016) USER MOD Single : A 34 ASN : amide:sc= -0.905 K(o=-0.9,f=0.31) USER MOD Single : A 36 GLN : amide:sc= -1.26 K(o=-1.3,f=-2.9!) USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=-0.92) USER MOD Single : A 46 HIS : no HD1:sc= -4.38 K(o=-4.4,f=0.66) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0.0253 USER MOD Single : A 53 ASN : amide:sc= -0.0569 K(o=-0.057,f=-0.59) USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 56 GLN : amide:sc= -0.208 K(o=-0.21,f=-2.3!) USER MOD Single : A 57 MET CE :methyl -145:sc= -5.8! (180deg=-8.39!) USER MOD Single : A 58 LYS NZ :NH3+ -165:sc= -0.0336 (180deg=-0.274) USER MOD ----------------------------------------------------------------- ATOM 164 N CYS A 14 -9.275 -1.049 1.802 1.00 0.00 N ATOM 165 CA CYS A 14 -9.036 -2.432 2.195 1.00 0.00 C ATOM 166 C CYS A 14 -10.143 -3.345 1.675 1.00 0.00 C ATOM 167 O CYS A 14 -11.076 -2.891 1.012 1.00 0.00 O ATOM 168 CB CYS A 14 -8.941 -2.543 3.718 1.00 0.00 C ATOM 169 SG CYS A 14 -7.858 -3.886 4.300 1.00 0.00 S ATOM 0 HA CYS A 14 -8.091 -2.750 1.755 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.576 -1.597 4.118 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.941 -2.696 4.123 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.145 -3.465 5.302 1.00 0.00 H new ATOM 174 N SER A 15 -10.032 -4.633 1.982 1.00 0.00 N ATOM 175 CA SER A 15 -11.022 -5.611 1.543 1.00 0.00 C ATOM 176 C SER A 15 -12.113 -5.788 2.594 1.00 0.00 C ATOM 177 O SER A 15 -13.292 -5.922 2.265 1.00 0.00 O ATOM 178 CB SER A 15 -10.350 -6.955 1.257 1.00 0.00 C ATOM 179 OG SER A 15 -11.299 -7.922 0.844 1.00 0.00 O ATOM 0 H SER A 15 -9.268 -5.024 2.532 1.00 0.00 H new ATOM 0 HA SER A 15 -11.481 -5.241 0.627 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.594 -6.829 0.482 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.835 -7.305 2.152 1.00 0.00 H new ATOM 0 HG SER A 15 -10.844 -8.772 0.666 1.00 0.00 H new ATOM 185 N TYR A 16 -11.711 -5.789 3.860 1.00 0.00 N ATOM 186 CA TYR A 16 -12.653 -5.952 4.961 1.00 0.00 C ATOM 187 C TYR A 16 -12.967 -4.609 5.613 1.00 0.00 C ATOM 188 O TYR A 16 -14.057 -4.062 5.442 1.00 0.00 O ATOM 189 CB TYR A 16 -12.089 -6.919 6.004 1.00 0.00 C ATOM 190 CG TYR A 16 -12.955 -7.054 7.236 1.00 0.00 C ATOM 191 CD1 TYR A 16 -12.792 -6.203 8.321 1.00 0.00 C ATOM 192 CD2 TYR A 16 -13.938 -8.034 7.313 1.00 0.00 C ATOM 193 CE1 TYR A 16 -13.581 -6.324 9.449 1.00 0.00 C ATOM 194 CE2 TYR A 16 -14.732 -8.161 8.436 1.00 0.00 C ATOM 195 CZ TYR A 16 -14.550 -7.304 9.501 1.00 0.00 C ATOM 196 OH TYR A 16 -15.339 -7.427 10.622 1.00 0.00 O ATOM 0 H TYR A 16 -10.739 -5.679 4.149 1.00 0.00 H new ATOM 0 HA TYR A 16 -13.578 -6.364 4.556 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.966 -7.901 5.547 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.097 -6.580 6.303 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.035 -5.433 8.283 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -14.083 -8.707 6.481 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -13.440 -5.655 10.285 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -15.492 -8.928 8.480 1.00 0.00 H new ATOM 0 HH TYR A 16 -15.972 -8.165 10.497 1.00 0.00 H new ATOM 206 N CYS A 17 -12.004 -4.083 6.362 1.00 0.00 N ATOM 207 CA CYS A 17 -12.175 -2.804 7.041 1.00 0.00 C ATOM 208 C CYS A 17 -12.475 -1.692 6.039 1.00 0.00 C ATOM 209 O CYS A 17 -12.916 -0.606 6.415 1.00 0.00 O ATOM 210 CB CYS A 17 -10.920 -2.457 7.844 1.00 0.00 C ATOM 211 SG CYS A 17 -9.549 -1.806 6.836 1.00 0.00 S ATOM 0 H CYS A 17 -11.096 -4.523 6.514 1.00 0.00 H new ATOM 0 HA CYS A 17 -13.021 -2.893 7.723 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.180 -1.720 8.604 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.579 -3.349 8.369 1.00 0.00 H new ATOM 0 HG CYS A 17 -8.425 -2.303 7.260 1.00 0.00 H new ATOM 331 N ARG A 26 -0.424 -2.760 2.005 1.00 0.00 N ATOM 332 CA ARG A 26 -1.072 -3.749 1.152 1.00 0.00 C ATOM 333 C ARG A 26 -0.449 -5.128 1.349 1.00 0.00 C ATOM 334 O ARG A 26 0.678 -5.378 0.920 1.00 0.00 O ATOM 335 CB ARG A 26 -0.967 -3.335 -0.316 1.00 0.00 C ATOM 336 CG ARG A 26 0.418 -2.852 -0.715 1.00 0.00 C ATOM 337 CD ARG A 26 0.662 -1.421 -0.261 1.00 0.00 C ATOM 338 NE ARG A 26 1.575 -0.712 -1.153 1.00 0.00 N ATOM 339 CZ ARG A 26 1.188 -0.099 -2.266 1.00 0.00 C ATOM 340 NH1 ARG A 26 -0.089 -0.108 -2.621 1.00 0.00 N ATOM 341 NH2 ARG A 26 2.079 0.526 -3.025 1.00 0.00 N ATOM 0 HA ARG A 26 -2.124 -3.801 1.433 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.242 -4.182 -0.944 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.690 -2.543 -0.514 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.172 -3.507 -0.279 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.529 -2.915 -1.798 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.288 -0.888 -0.216 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.073 -1.426 0.749 1.00 0.00 H new ATOM 0 HE ARG A 26 2.565 -0.686 -0.908 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.777 -0.586 -2.039 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.384 0.363 -3.476 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.062 0.536 -2.754 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.781 0.996 -3.879 1.00 0.00 H new ATOM 355 N TYR A 27 -1.189 -6.019 2.000 1.00 0.00 N ATOM 356 CA TYR A 27 -0.708 -7.371 2.255 1.00 0.00 C ATOM 357 C TYR A 27 -1.697 -8.409 1.733 1.00 0.00 C ATOM 358 O TYR A 27 -2.854 -8.446 2.153 1.00 0.00 O ATOM 359 CB TYR A 27 -0.477 -7.578 3.753 1.00 0.00 C ATOM 360 CG TYR A 27 0.448 -6.554 4.371 1.00 0.00 C ATOM 361 CD1 TYR A 27 1.822 -6.624 4.177 1.00 0.00 C ATOM 362 CD2 TYR A 27 -0.052 -5.517 5.149 1.00 0.00 C ATOM 363 CE1 TYR A 27 2.671 -5.691 4.739 1.00 0.00 C ATOM 364 CE2 TYR A 27 0.790 -4.579 5.714 1.00 0.00 C ATOM 365 CZ TYR A 27 2.150 -4.670 5.507 1.00 0.00 C ATOM 366 OH TYR A 27 2.992 -3.738 6.069 1.00 0.00 O ATOM 0 H TYR A 27 -2.124 -5.829 2.360 1.00 0.00 H new ATOM 0 HA TYR A 27 0.237 -7.499 1.727 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.437 -7.545 4.268 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.063 -8.573 3.914 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.233 -7.422 3.576 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.117 -5.443 5.315 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.737 -5.760 4.578 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.385 -3.778 6.315 1.00 0.00 H new ATOM 0 HH TYR A 27 2.466 -3.087 6.578 1.00 0.00 H new ATOM 376 N ARG A 28 -1.233 -9.250 0.816 1.00 0.00 N ATOM 377 CA ARG A 28 -2.075 -10.289 0.235 1.00 0.00 C ATOM 378 C ARG A 28 -1.741 -11.655 0.829 1.00 0.00 C ATOM 379 O ARG A 28 -0.589 -11.935 1.158 1.00 0.00 O ATOM 380 CB ARG A 28 -1.902 -10.325 -1.284 1.00 0.00 C ATOM 381 CG ARG A 28 -3.051 -11.004 -2.012 1.00 0.00 C ATOM 382 CD ARG A 28 -2.576 -11.696 -3.280 1.00 0.00 C ATOM 383 NE ARG A 28 -2.104 -10.743 -4.280 1.00 0.00 N ATOM 384 CZ ARG A 28 -1.841 -11.070 -5.540 1.00 0.00 C ATOM 385 NH1 ARG A 28 -2.004 -12.319 -5.953 1.00 0.00 N ATOM 386 NH2 ARG A 28 -1.415 -10.145 -6.392 1.00 0.00 N ATOM 0 H ARG A 28 -0.278 -9.233 0.459 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.113 -10.054 0.470 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.801 -9.305 -1.654 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.974 -10.844 -1.523 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.521 -11.734 -1.352 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.812 -10.265 -2.263 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.773 -12.391 -3.034 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.392 -12.286 -3.698 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.969 -9.773 -3.995 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.332 -13.033 -5.302 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.801 -12.567 -6.921 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.289 -9.182 -6.079 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.213 -10.397 -7.360 1.00 0.00 H new ATOM 400 N CYS A 29 -2.758 -12.500 0.963 1.00 0.00 N ATOM 401 CA CYS A 29 -2.574 -13.836 1.517 1.00 0.00 C ATOM 402 C CYS A 29 -1.700 -14.689 0.602 1.00 0.00 C ATOM 403 O CYS A 29 -1.523 -14.373 -0.574 1.00 0.00 O ATOM 404 CB CYS A 29 -3.929 -14.516 1.724 1.00 0.00 C ATOM 405 SG CYS A 29 -3.830 -16.322 1.937 1.00 0.00 S ATOM 0 H CYS A 29 -3.718 -12.283 0.695 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.073 -13.737 2.480 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.410 -14.083 2.601 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.568 -14.296 0.869 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.968 -16.860 1.611 1.00 0.00 H new ATOM 410 N GLN A 30 -1.156 -15.770 1.152 1.00 0.00 N ATOM 411 CA GLN A 30 -0.300 -16.668 0.386 1.00 0.00 C ATOM 412 C GLN A 30 -1.099 -17.395 -0.691 1.00 0.00 C ATOM 413 O GLN A 30 -1.016 -17.059 -1.871 1.00 0.00 O ATOM 414 CB GLN A 30 0.370 -17.683 1.313 1.00 0.00 C ATOM 415 CG GLN A 30 1.458 -17.081 2.188 1.00 0.00 C ATOM 416 CD GLN A 30 2.522 -18.091 2.573 1.00 0.00 C ATOM 417 OE1 GLN A 30 2.353 -18.857 3.521 1.00 0.00 O ATOM 418 NE2 GLN A 30 3.627 -18.097 1.836 1.00 0.00 N ATOM 0 H GLN A 30 -1.293 -16.045 2.125 1.00 0.00 H new ATOM 0 HA GLN A 30 0.469 -16.068 -0.101 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.389 -18.136 1.951 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.800 -18.484 0.711 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.925 -16.250 1.660 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.007 -16.671 3.092 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.725 -17.444 1.059 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.377 -18.755 2.047 1.00 0.00 H new ATOM 427 N GLN A 31 -1.872 -18.393 -0.274 1.00 0.00 N ATOM 428 CA GLN A 31 -2.685 -19.168 -1.204 1.00 0.00 C ATOM 429 C GLN A 31 -4.166 -18.851 -1.027 1.00 0.00 C ATOM 430 O GLN A 31 -4.798 -19.301 -0.071 1.00 0.00 O ATOM 431 CB GLN A 31 -2.444 -20.665 -0.999 1.00 0.00 C ATOM 432 CG GLN A 31 -2.625 -21.489 -2.264 1.00 0.00 C ATOM 433 CD GLN A 31 -1.475 -21.323 -3.238 1.00 0.00 C ATOM 434 OE1 GLN A 31 -0.312 -21.254 -2.838 1.00 0.00 O ATOM 435 NE2 GLN A 31 -1.793 -21.258 -4.525 1.00 0.00 N ATOM 0 H GLN A 31 -1.952 -18.683 0.700 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.392 -18.895 -2.218 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.433 -20.813 -0.620 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -3.128 -21.033 -0.234 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.721 -22.541 -1.997 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -3.555 -21.198 -2.753 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -2.770 -21.319 -4.813 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.061 -21.147 -5.226 1.00 0.00 H new ATOM 444 N CYS A 32 -4.714 -18.073 -1.955 1.00 0.00 N ATOM 445 CA CYS A 32 -6.121 -17.694 -1.902 1.00 0.00 C ATOM 446 C CYS A 32 -6.522 -16.916 -3.152 1.00 0.00 C ATOM 447 O CYS A 32 -5.708 -16.206 -3.742 1.00 0.00 O ATOM 448 CB CYS A 32 -6.398 -16.854 -0.654 1.00 0.00 C ATOM 449 SG CYS A 32 -6.935 -17.824 0.792 1.00 0.00 S ATOM 0 H CYS A 32 -4.205 -17.693 -2.753 1.00 0.00 H new ATOM 0 HA CYS A 32 -6.716 -18.606 -1.857 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.495 -16.302 -0.393 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.166 -16.116 -0.889 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.201 -18.892 0.895 1.00 0.00 H new ATOM 454 N HIS A 33 -7.783 -17.055 -3.549 1.00 0.00 N ATOM 455 CA HIS A 33 -8.293 -16.365 -4.729 1.00 0.00 C ATOM 456 C HIS A 33 -8.138 -14.854 -4.583 1.00 0.00 C ATOM 457 O HIS A 33 -7.262 -14.249 -5.199 1.00 0.00 O ATOM 458 CB HIS A 33 -9.763 -16.719 -4.957 1.00 0.00 C ATOM 459 CG HIS A 33 -9.967 -18.081 -5.546 1.00 0.00 C ATOM 460 ND1 HIS A 33 -10.730 -18.307 -6.671 1.00 0.00 N ATOM 461 CD2 HIS A 33 -9.500 -19.291 -5.159 1.00 0.00 C ATOM 462 CE1 HIS A 33 -10.725 -19.598 -6.951 1.00 0.00 C ATOM 463 NE2 HIS A 33 -9.986 -20.218 -6.049 1.00 0.00 N ATOM 0 H HIS A 33 -8.470 -17.639 -3.072 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.711 -16.691 -5.591 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -10.294 -16.660 -4.007 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -10.209 -15.976 -5.618 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -8.864 -19.491 -4.309 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -11.238 -20.067 -7.777 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -9.805 -21.221 -6.018 1.00 0.00 H new ATOM 471 N ASN A 34 -8.995 -14.252 -3.765 1.00 0.00 N ATOM 472 CA ASN A 34 -8.954 -12.812 -3.540 1.00 0.00 C ATOM 473 C ASN A 34 -9.027 -12.491 -2.050 1.00 0.00 C ATOM 474 O ASN A 34 -10.108 -12.261 -1.507 1.00 0.00 O ATOM 475 CB ASN A 34 -10.106 -12.126 -4.278 1.00 0.00 C ATOM 476 CG ASN A 34 -11.429 -12.838 -4.072 1.00 0.00 C ATOM 477 OD1 ASN A 34 -12.045 -12.733 -3.012 1.00 0.00 O ATOM 478 ND2 ASN A 34 -11.872 -13.568 -5.089 1.00 0.00 N ATOM 0 H ASN A 34 -9.726 -14.739 -3.247 1.00 0.00 H new ATOM 0 HA ASN A 34 -8.007 -12.436 -3.928 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -10.193 -11.096 -3.933 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.879 -12.087 -5.343 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.756 -14.070 -5.009 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.328 -13.627 -5.950 1.00 0.00 H new ATOM 485 N TYR A 35 -7.871 -12.478 -1.396 1.00 0.00 N ATOM 486 CA TYR A 35 -7.804 -12.188 0.031 1.00 0.00 C ATOM 487 C TYR A 35 -6.710 -11.168 0.329 1.00 0.00 C ATOM 488 O TYR A 35 -5.525 -11.502 0.354 1.00 0.00 O ATOM 489 CB TYR A 35 -7.549 -13.472 0.822 1.00 0.00 C ATOM 490 CG TYR A 35 -8.029 -13.407 2.255 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.370 -13.591 2.568 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.141 -13.161 3.295 1.00 0.00 C ATOM 493 CE1 TYR A 35 -9.813 -13.531 3.875 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.575 -13.101 4.605 1.00 0.00 C ATOM 495 CZ TYR A 35 -8.912 -13.286 4.890 1.00 0.00 C ATOM 496 OH TYR A 35 -9.349 -13.227 6.193 1.00 0.00 O ATOM 0 H TYR A 35 -6.968 -12.665 -1.831 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.762 -11.766 0.335 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -8.044 -14.303 0.319 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.480 -13.687 0.815 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -10.078 -13.784 1.776 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -6.094 -13.014 3.075 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -10.859 -13.675 4.101 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.871 -12.910 5.402 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.325 -13.138 6.207 1.00 0.00 H new ATOM 506 N GLN A 36 -7.116 -9.923 0.554 1.00 0.00 N ATOM 507 CA GLN A 36 -6.171 -8.853 0.850 1.00 0.00 C ATOM 508 C GLN A 36 -6.507 -8.180 2.177 1.00 0.00 C ATOM 509 O GLN A 36 -7.667 -8.147 2.591 1.00 0.00 O ATOM 510 CB GLN A 36 -6.172 -7.817 -0.275 1.00 0.00 C ATOM 511 CG GLN A 36 -5.284 -8.194 -1.450 1.00 0.00 C ATOM 512 CD GLN A 36 -6.032 -8.956 -2.526 1.00 0.00 C ATOM 513 OE1 GLN A 36 -6.040 -10.188 -2.539 1.00 0.00 O ATOM 514 NE2 GLN A 36 -6.666 -8.227 -3.436 1.00 0.00 N ATOM 0 H GLN A 36 -8.093 -9.630 0.537 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.177 -9.293 0.929 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.193 -7.681 -0.631 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -5.843 -6.858 0.125 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.856 -7.289 -1.882 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -4.452 -8.801 -1.092 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -6.633 -7.209 -3.387 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -7.186 -8.685 -4.184 1.00 0.00 H new ATOM 523 N LEU A 37 -5.487 -7.646 2.839 1.00 0.00 N ATOM 524 CA LEU A 37 -5.675 -6.973 4.120 1.00 0.00 C ATOM 525 C LEU A 37 -4.607 -5.906 4.337 1.00 0.00 C ATOM 526 O LEU A 37 -3.572 -5.904 3.669 1.00 0.00 O ATOM 527 CB LEU A 37 -5.636 -7.990 5.262 1.00 0.00 C ATOM 528 CG LEU A 37 -6.709 -9.078 5.230 1.00 0.00 C ATOM 529 CD1 LEU A 37 -6.452 -10.115 6.312 1.00 0.00 C ATOM 530 CD2 LEU A 37 -8.093 -8.467 5.393 1.00 0.00 C ATOM 0 H LEU A 37 -4.522 -7.666 2.511 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.650 -6.486 4.108 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.658 -8.472 5.259 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.722 -7.450 6.205 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.665 -9.576 4.261 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.226 -10.881 6.273 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.477 -10.576 6.150 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.468 -9.633 7.289 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.844 -9.256 5.368 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.149 -7.943 6.347 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.278 -7.764 4.581 1.00 0.00 H new ATOM 542 N CYS A 38 -4.863 -5.002 5.276 1.00 0.00 N ATOM 543 CA CYS A 38 -3.924 -3.930 5.583 1.00 0.00 C ATOM 544 C CYS A 38 -3.158 -4.230 6.868 1.00 0.00 C ATOM 545 O CYS A 38 -3.408 -5.237 7.531 1.00 0.00 O ATOM 546 CB CYS A 38 -4.664 -2.598 5.716 1.00 0.00 C ATOM 547 SG CYS A 38 -5.877 -2.554 7.074 1.00 0.00 S ATOM 0 H CYS A 38 -5.714 -4.990 5.838 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.210 -3.860 4.763 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.934 -1.803 5.869 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.177 -2.384 4.778 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.531 -3.677 7.109 1.00 0.00 H new ATOM 552 N GLN A 39 -2.225 -3.349 7.213 1.00 0.00 N ATOM 553 CA GLN A 39 -1.422 -3.520 8.419 1.00 0.00 C ATOM 554 C GLN A 39 -2.305 -3.843 9.619 1.00 0.00 C ATOM 555 O GLN A 39 -2.056 -4.806 10.344 1.00 0.00 O ATOM 556 CB GLN A 39 -0.606 -2.256 8.697 1.00 0.00 C ATOM 557 CG GLN A 39 0.211 -2.329 9.977 1.00 0.00 C ATOM 558 CD GLN A 39 0.857 -1.004 10.333 1.00 0.00 C ATOM 559 OE1 GLN A 39 0.324 0.062 10.026 1.00 0.00 O ATOM 560 NE2 GLN A 39 2.013 -1.065 10.984 1.00 0.00 N ATOM 0 H GLN A 39 -2.006 -2.510 6.675 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.741 -4.355 8.257 1.00 0.00 H new ATOM 0 HB2 GLN A 39 0.065 -2.075 7.857 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.282 -1.403 8.755 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.433 -2.647 10.797 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.985 -3.088 9.867 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.419 -1.971 11.219 1.00 0.00 H new ATOM 0 HE22 GLN A 39 2.495 -0.206 11.249 1.00 0.00 H new ATOM 569 N ASP A 40 -3.337 -3.032 9.824 1.00 0.00 N ATOM 570 CA ASP A 40 -4.258 -3.233 10.936 1.00 0.00 C ATOM 571 C ASP A 40 -4.912 -4.609 10.860 1.00 0.00 C ATOM 572 O ASP A 40 -4.693 -5.461 11.722 1.00 0.00 O ATOM 573 CB ASP A 40 -5.333 -2.144 10.939 1.00 0.00 C ATOM 574 CG ASP A 40 -6.052 -2.044 12.270 1.00 0.00 C ATOM 575 OD1 ASP A 40 -5.404 -2.269 13.314 1.00 0.00 O ATOM 576 OD2 ASP A 40 -7.263 -1.739 12.268 1.00 0.00 O ATOM 0 H ASP A 40 -3.557 -2.229 9.234 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.687 -3.173 11.863 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.874 -1.184 10.704 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.058 -2.351 10.152 1.00 0.00 H new ATOM 581 N CYS A 41 -5.715 -4.820 9.823 1.00 0.00 N ATOM 582 CA CYS A 41 -6.402 -6.092 9.634 1.00 0.00 C ATOM 583 C CYS A 41 -5.507 -7.260 10.041 1.00 0.00 C ATOM 584 O CYS A 41 -5.909 -8.120 10.825 1.00 0.00 O ATOM 585 CB CYS A 41 -6.834 -6.251 8.175 1.00 0.00 C ATOM 586 SG CYS A 41 -8.360 -5.352 7.749 1.00 0.00 S ATOM 0 H CYS A 41 -5.906 -4.126 9.100 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.287 -6.096 10.270 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.028 -5.904 7.529 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.978 -7.310 7.963 1.00 0.00 H new ATOM 0 HG CYS A 41 -8.229 -4.807 6.576 1.00 0.00 H new ATOM 591 N PHE A 42 -4.293 -7.282 9.503 1.00 0.00 N ATOM 592 CA PHE A 42 -3.340 -8.344 9.808 1.00 0.00 C ATOM 593 C PHE A 42 -3.025 -8.378 11.301 1.00 0.00 C ATOM 594 O PHE A 42 -3.141 -9.420 11.947 1.00 0.00 O ATOM 595 CB PHE A 42 -2.051 -8.148 9.008 1.00 0.00 C ATOM 596 CG PHE A 42 -1.208 -9.387 8.917 1.00 0.00 C ATOM 597 CD1 PHE A 42 -1.753 -10.582 8.477 1.00 0.00 C ATOM 598 CD2 PHE A 42 0.131 -9.357 9.273 1.00 0.00 C ATOM 599 CE1 PHE A 42 -0.979 -11.724 8.393 1.00 0.00 C ATOM 600 CE2 PHE A 42 0.910 -10.496 9.191 1.00 0.00 C ATOM 601 CZ PHE A 42 0.354 -11.681 8.750 1.00 0.00 C ATOM 0 H PHE A 42 -3.945 -6.577 8.853 1.00 0.00 H new ATOM 0 HA PHE A 42 -3.792 -9.295 9.527 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.305 -7.816 8.001 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.465 -7.352 9.468 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.795 -10.622 8.196 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.571 -8.433 9.618 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.417 -12.649 8.048 1.00 0.00 H new ATOM 0 HE2 PHE A 42 1.952 -10.459 9.471 1.00 0.00 H new ATOM 0 HZ PHE A 42 0.961 -12.572 8.685 1.00 0.00 H new ATOM 611 N TRP A 43 -2.626 -7.233 11.841 1.00 0.00 N ATOM 612 CA TRP A 43 -2.293 -7.131 13.258 1.00 0.00 C ATOM 613 C TRP A 43 -3.370 -7.782 14.118 1.00 0.00 C ATOM 614 O TRP A 43 -3.068 -8.549 15.032 1.00 0.00 O ATOM 615 CB TRP A 43 -2.120 -5.665 13.658 1.00 0.00 C ATOM 616 CG TRP A 43 -0.754 -5.124 13.357 1.00 0.00 C ATOM 617 CD1 TRP A 43 -0.041 -5.293 12.205 1.00 0.00 C ATOM 618 CD2 TRP A 43 0.062 -4.329 14.223 1.00 0.00 C ATOM 619 NE1 TRP A 43 1.169 -4.651 12.302 1.00 0.00 N ATOM 620 CE2 TRP A 43 1.257 -4.051 13.531 1.00 0.00 C ATOM 621 CE3 TRP A 43 -0.100 -3.823 15.516 1.00 0.00 C ATOM 622 CZ2 TRP A 43 2.281 -3.291 14.089 1.00 0.00 C ATOM 623 CZ3 TRP A 43 0.918 -3.069 16.069 1.00 0.00 C ATOM 624 CH2 TRP A 43 2.096 -2.808 15.356 1.00 0.00 C ATOM 0 H TRP A 43 -2.525 -6.362 11.320 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.354 -7.659 13.424 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.864 -5.063 13.136 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.317 -5.561 14.725 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.379 -5.850 11.344 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.886 -4.625 11.577 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.005 -4.018 16.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.190 -3.090 13.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.804 -2.674 17.068 1.00 0.00 H new ATOM 0 HH2 TRP A 43 2.873 -2.214 15.815 1.00 0.00 H new ATOM 635 N ARG A 44 -4.627 -7.471 13.820 1.00 0.00 N ATOM 636 CA ARG A 44 -5.749 -8.025 14.568 1.00 0.00 C ATOM 637 C ARG A 44 -5.967 -9.493 14.213 1.00 0.00 C ATOM 638 O ARG A 44 -6.287 -10.310 15.075 1.00 0.00 O ATOM 639 CB ARG A 44 -7.023 -7.227 14.285 1.00 0.00 C ATOM 640 CG ARG A 44 -6.931 -5.767 14.697 1.00 0.00 C ATOM 641 CD ARG A 44 -8.299 -5.103 14.706 1.00 0.00 C ATOM 642 NE ARG A 44 -8.933 -5.139 13.391 1.00 0.00 N ATOM 643 CZ ARG A 44 -10.108 -4.579 13.125 1.00 0.00 C ATOM 644 NH1 ARG A 44 -10.773 -3.942 14.080 1.00 0.00 N ATOM 645 NH2 ARG A 44 -10.620 -4.655 11.904 1.00 0.00 N ATOM 0 H ARG A 44 -4.894 -6.838 13.066 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.514 -7.956 15.630 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.247 -7.282 13.220 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -7.857 -7.692 14.810 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.484 -5.695 15.689 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.272 -5.235 14.011 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.940 -5.604 15.431 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -8.197 -4.068 15.031 1.00 0.00 H new ATOM 0 HE ARG A 44 -8.447 -5.621 12.635 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -10.382 -3.882 15.020 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -11.675 -3.513 13.874 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -10.112 -5.144 11.167 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -11.522 -4.224 11.702 1.00 0.00 H new ATOM 659 N GLY A 45 -5.792 -9.820 12.936 1.00 0.00 N ATOM 660 CA GLY A 45 -5.973 -11.189 12.489 1.00 0.00 C ATOM 661 C GLY A 45 -7.385 -11.459 12.009 1.00 0.00 C ATOM 662 O GLY A 45 -8.320 -11.520 12.808 1.00 0.00 O ATOM 0 H GLY A 45 -5.528 -9.161 12.203 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.271 -11.400 11.682 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.734 -11.870 13.306 1.00 0.00 H new ATOM 666 N HIS A 46 -7.542 -11.619 10.698 1.00 0.00 N ATOM 667 CA HIS A 46 -8.851 -11.883 10.112 1.00 0.00 C ATOM 668 C HIS A 46 -8.844 -13.197 9.336 1.00 0.00 C ATOM 669 O HIS A 46 -7.812 -13.613 8.811 1.00 0.00 O ATOM 670 CB HIS A 46 -9.261 -10.735 9.189 1.00 0.00 C ATOM 671 CG HIS A 46 -9.688 -9.501 9.923 1.00 0.00 C ATOM 672 ND1 HIS A 46 -10.545 -8.564 9.385 1.00 0.00 N ATOM 673 CD2 HIS A 46 -9.372 -9.052 11.160 1.00 0.00 C ATOM 674 CE1 HIS A 46 -10.737 -7.592 10.259 1.00 0.00 C ATOM 675 NE2 HIS A 46 -10.037 -7.865 11.345 1.00 0.00 N ATOM 0 H HIS A 46 -6.779 -11.570 10.022 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.575 -11.964 10.923 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.424 -10.488 8.536 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -10.078 -11.068 8.549 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -8.718 -9.537 11.870 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -11.360 -6.722 10.111 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -9.997 -7.288 12.185 1.00 0.00 H new ATOM 683 N ALA A 47 -10.003 -13.845 9.268 1.00 0.00 N ATOM 684 CA ALA A 47 -10.130 -15.110 8.556 1.00 0.00 C ATOM 685 C ALA A 47 -11.585 -15.562 8.495 1.00 0.00 C ATOM 686 O ALA A 47 -12.486 -14.845 8.926 1.00 0.00 O ATOM 687 CB ALA A 47 -9.270 -16.177 9.218 1.00 0.00 C ATOM 0 H ALA A 47 -10.867 -13.514 9.698 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.781 -14.960 7.534 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.375 -17.117 8.676 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -8.226 -15.864 9.203 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.593 -16.316 10.250 1.00 0.00 H new ATOM 693 N GLY A 48 -11.806 -16.758 7.956 1.00 0.00 N ATOM 694 CA GLY A 48 -13.155 -17.284 7.848 1.00 0.00 C ATOM 695 C GLY A 48 -13.189 -18.664 7.223 1.00 0.00 C ATOM 696 O GLY A 48 -12.152 -19.214 6.855 1.00 0.00 O ATOM 0 H GLY A 48 -11.076 -17.371 7.593 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.606 -17.326 8.839 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.761 -16.603 7.251 1.00 0.00 H new ATOM 700 N GLY A 49 -14.388 -19.228 7.103 1.00 0.00 N ATOM 701 CA GLY A 49 -14.531 -20.549 6.519 1.00 0.00 C ATOM 702 C GLY A 49 -13.650 -20.743 5.301 1.00 0.00 C ATOM 703 O GLY A 49 -13.217 -21.858 5.011 1.00 0.00 O ATOM 0 H GLY A 49 -15.262 -18.794 7.400 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -14.283 -21.302 7.267 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -15.572 -20.708 6.239 1.00 0.00 H new ATOM 707 N SER A 50 -13.386 -19.655 4.584 1.00 0.00 N ATOM 708 CA SER A 50 -12.556 -19.711 3.387 1.00 0.00 C ATOM 709 C SER A 50 -11.084 -19.511 3.736 1.00 0.00 C ATOM 710 O SER A 50 -10.283 -20.443 3.657 1.00 0.00 O ATOM 711 CB SER A 50 -13.002 -18.649 2.381 1.00 0.00 C ATOM 712 OG SER A 50 -14.328 -18.888 1.941 1.00 0.00 O ATOM 0 H SER A 50 -13.735 -18.724 4.812 1.00 0.00 H new ATOM 0 HA SER A 50 -12.674 -20.698 2.939 1.00 0.00 H new ATOM 0 HB2 SER A 50 -12.940 -17.662 2.838 1.00 0.00 H new ATOM 0 HB3 SER A 50 -12.326 -18.647 1.526 1.00 0.00 H new ATOM 0 HG SER A 50 -14.590 -18.194 1.300 1.00 0.00 H new ATOM 718 N HIS A 51 -10.735 -18.288 4.123 1.00 0.00 N ATOM 719 CA HIS A 51 -9.360 -17.964 4.485 1.00 0.00 C ATOM 720 C HIS A 51 -9.008 -18.542 5.852 1.00 0.00 C ATOM 721 O HIS A 51 -9.844 -18.577 6.756 1.00 0.00 O ATOM 722 CB HIS A 51 -9.156 -16.449 4.491 1.00 0.00 C ATOM 723 CG HIS A 51 -7.778 -16.032 4.905 1.00 0.00 C ATOM 724 ND1 HIS A 51 -6.692 -16.072 4.056 1.00 0.00 N ATOM 725 CD2 HIS A 51 -7.313 -15.562 6.086 1.00 0.00 C ATOM 726 CE1 HIS A 51 -5.618 -15.647 4.698 1.00 0.00 C ATOM 727 NE2 HIS A 51 -5.968 -15.331 5.932 1.00 0.00 N ATOM 0 H HIS A 51 -11.385 -17.505 4.194 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.699 -18.409 3.741 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.361 -16.059 3.494 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.882 -15.995 5.166 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -6.714 -16.381 3.084 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -7.892 -15.399 6.983 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -4.623 -15.571 4.284 1.00 0.00 H new ATOM 735 N SER A 52 -7.767 -18.994 5.997 1.00 0.00 N ATOM 736 CA SER A 52 -7.305 -19.574 7.252 1.00 0.00 C ATOM 737 C SER A 52 -6.398 -18.602 8.000 1.00 0.00 C ATOM 738 O SER A 52 -5.516 -17.980 7.409 1.00 0.00 O ATOM 739 CB SER A 52 -6.561 -20.885 6.990 1.00 0.00 C ATOM 740 OG SER A 52 -5.818 -21.286 8.128 1.00 0.00 O ATOM 0 H SER A 52 -7.063 -18.970 5.260 1.00 0.00 H new ATOM 0 HA SER A 52 -8.178 -19.778 7.871 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.275 -21.665 6.724 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.891 -20.763 6.139 1.00 0.00 H new ATOM 0 HG SER A 52 -5.353 -22.127 7.935 1.00 0.00 H new ATOM 746 N ASN A 53 -6.622 -18.476 9.304 1.00 0.00 N ATOM 747 CA ASN A 53 -5.826 -17.579 10.133 1.00 0.00 C ATOM 748 C ASN A 53 -4.338 -17.881 9.987 1.00 0.00 C ATOM 749 O ASN A 53 -3.498 -16.991 10.122 1.00 0.00 O ATOM 750 CB ASN A 53 -6.241 -17.704 11.600 1.00 0.00 C ATOM 751 CG ASN A 53 -5.793 -19.014 12.219 1.00 0.00 C ATOM 752 OD1 ASN A 53 -6.261 -20.087 11.834 1.00 0.00 O ATOM 753 ND2 ASN A 53 -4.883 -18.933 13.182 1.00 0.00 N ATOM 0 H ASN A 53 -7.348 -18.984 9.809 1.00 0.00 H new ATOM 0 HA ASN A 53 -6.007 -16.558 9.797 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -5.818 -16.874 12.166 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -7.325 -17.622 11.676 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -4.543 -19.781 13.635 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -4.523 -18.023 13.469 1.00 0.00 H new ATOM 760 N GLN A 54 -4.019 -19.141 9.710 1.00 0.00 N ATOM 761 CA GLN A 54 -2.632 -19.560 9.546 1.00 0.00 C ATOM 762 C GLN A 54 -2.023 -18.944 8.290 1.00 0.00 C ATOM 763 O GLN A 54 -0.835 -18.623 8.258 1.00 0.00 O ATOM 764 CB GLN A 54 -2.543 -21.085 9.475 1.00 0.00 C ATOM 765 CG GLN A 54 -1.126 -21.619 9.611 1.00 0.00 C ATOM 766 CD GLN A 54 -1.054 -23.126 9.472 1.00 0.00 C ATOM 767 OE1 GLN A 54 -2.051 -23.782 9.168 1.00 0.00 O ATOM 768 NE2 GLN A 54 0.129 -23.686 9.696 1.00 0.00 N ATOM 0 H GLN A 54 -4.702 -19.890 9.594 1.00 0.00 H new ATOM 0 HA GLN A 54 -2.068 -19.210 10.411 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.161 -21.514 10.264 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -2.959 -21.421 8.525 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -0.494 -21.158 8.852 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -0.724 -21.328 10.581 1.00 0.00 H new ATOM 0 HE21 GLN A 54 0.929 -23.105 9.946 1.00 0.00 H new ATOM 0 HE22 GLN A 54 0.237 -24.697 9.618 1.00 0.00 H new ATOM 777 N HIS A 55 -2.844 -18.783 7.257 1.00 0.00 N ATOM 778 CA HIS A 55 -2.386 -18.206 5.999 1.00 0.00 C ATOM 779 C HIS A 55 -1.618 -16.910 6.243 1.00 0.00 C ATOM 780 O HIS A 55 -2.160 -15.952 6.793 1.00 0.00 O ATOM 781 CB HIS A 55 -3.573 -17.942 5.072 1.00 0.00 C ATOM 782 CG HIS A 55 -4.153 -19.185 4.472 1.00 0.00 C ATOM 783 ND1 HIS A 55 -5.153 -19.167 3.524 1.00 0.00 N ATOM 784 CD2 HIS A 55 -3.865 -20.490 4.689 1.00 0.00 C ATOM 785 CE1 HIS A 55 -5.458 -20.407 3.184 1.00 0.00 C ATOM 786 NE2 HIS A 55 -4.690 -21.229 3.877 1.00 0.00 N ATOM 0 H HIS A 55 -3.830 -19.044 7.267 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.715 -18.921 5.523 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.351 -17.421 5.631 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.256 -17.275 4.270 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -5.590 -18.327 3.144 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -3.125 -20.878 5.373 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -6.207 -20.699 2.463 1.00 0.00 H new ATOM 794 N GLN A 56 -0.354 -16.890 5.833 1.00 0.00 N ATOM 795 CA GLN A 56 0.487 -15.713 6.009 1.00 0.00 C ATOM 796 C GLN A 56 0.185 -14.663 4.945 1.00 0.00 C ATOM 797 O GLN A 56 -0.324 -14.983 3.871 1.00 0.00 O ATOM 798 CB GLN A 56 1.965 -16.103 5.952 1.00 0.00 C ATOM 799 CG GLN A 56 2.879 -15.137 6.688 1.00 0.00 C ATOM 800 CD GLN A 56 2.782 -15.276 8.195 1.00 0.00 C ATOM 801 OE1 GLN A 56 2.026 -14.556 8.849 1.00 0.00 O ATOM 802 NE2 GLN A 56 3.549 -16.204 8.755 1.00 0.00 N ATOM 0 H GLN A 56 0.110 -17.676 5.377 1.00 0.00 H new ATOM 0 HA GLN A 56 0.268 -15.285 6.987 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.086 -17.099 6.377 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.277 -16.162 4.909 1.00 0.00 H new ATOM 0 HG2 GLN A 56 3.909 -15.309 6.377 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.626 -14.115 6.404 1.00 0.00 H new ATOM 0 HE21 GLN A 56 4.161 -16.778 8.175 1.00 0.00 H new ATOM 0 HE22 GLN A 56 3.527 -16.343 9.765 1.00 0.00 H new ATOM 811 N MET A 57 0.501 -13.409 5.251 1.00 0.00 N ATOM 812 CA MET A 57 0.263 -12.312 4.320 1.00 0.00 C ATOM 813 C MET A 57 1.559 -11.568 4.015 1.00 0.00 C ATOM 814 O MET A 57 2.316 -11.220 4.921 1.00 0.00 O ATOM 815 CB MET A 57 -0.772 -11.343 4.894 1.00 0.00 C ATOM 816 CG MET A 57 -1.941 -12.036 5.575 1.00 0.00 C ATOM 817 SD MET A 57 -3.236 -12.515 4.416 1.00 0.00 S ATOM 818 CE MET A 57 -4.221 -11.020 4.372 1.00 0.00 C ATOM 0 H MET A 57 0.922 -13.127 6.136 1.00 0.00 H new ATOM 0 HA MET A 57 -0.121 -12.733 3.391 1.00 0.00 H new ATOM 0 HB2 MET A 57 -0.282 -10.685 5.612 1.00 0.00 H new ATOM 0 HB3 MET A 57 -1.152 -10.712 4.090 1.00 0.00 H new ATOM 0 HG2 MET A 57 -1.579 -12.922 6.096 1.00 0.00 H new ATOM 0 HG3 MET A 57 -2.362 -11.372 6.330 1.00 0.00 H new ATOM 0 HE1 MET A 57 -5.274 -11.281 4.264 1.00 0.00 H new ATOM 0 HE2 MET A 57 -4.079 -10.463 5.298 1.00 0.00 H new ATOM 0 HE3 MET A 57 -3.911 -10.405 3.527 1.00 0.00 H new ATOM 828 N LYS A 58 1.810 -11.327 2.732 1.00 0.00 N ATOM 829 CA LYS A 58 3.014 -10.623 2.306 1.00 0.00 C ATOM 830 C LYS A 58 2.661 -9.303 1.628 1.00 0.00 C ATOM 831 O LYS A 58 1.556 -9.136 1.114 1.00 0.00 O ATOM 832 CB LYS A 58 3.829 -11.498 1.351 1.00 0.00 C ATOM 833 CG LYS A 58 4.868 -12.357 2.050 1.00 0.00 C ATOM 834 CD LYS A 58 4.274 -13.670 2.531 1.00 0.00 C ATOM 835 CE LYS A 58 5.337 -14.577 3.130 1.00 0.00 C ATOM 836 NZ LYS A 58 6.346 -14.995 2.117 1.00 0.00 N ATOM 0 H LYS A 58 1.195 -11.609 1.969 1.00 0.00 H new ATOM 0 HA LYS A 58 3.612 -10.407 3.191 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.150 -12.144 0.795 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.328 -10.859 0.623 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.694 -12.559 1.367 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.282 -11.811 2.898 1.00 0.00 H new ATOM 0 HD2 LYS A 58 3.503 -13.471 3.275 1.00 0.00 H new ATOM 0 HD3 LYS A 58 3.789 -14.178 1.698 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.837 -14.059 3.948 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.862 -15.461 3.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.896 -15.798 2.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 5.862 -15.279 1.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.986 -14.200 1.916 1.00 0.00 H new ATOM 850 N GLU A 59 3.608 -8.371 1.630 1.00 0.00 N ATOM 851 CA GLU A 59 3.396 -7.066 1.014 1.00 0.00 C ATOM 852 C GLU A 59 3.306 -7.190 -0.504 1.00 0.00 C ATOM 853 O GLU A 59 4.104 -7.888 -1.130 1.00 0.00 O ATOM 854 CB GLU A 59 4.528 -6.109 1.392 1.00 0.00 C ATOM 855 CG GLU A 59 5.861 -6.459 0.753 1.00 0.00 C ATOM 856 CD GLU A 59 6.040 -5.821 -0.611 1.00 0.00 C ATOM 857 OE1 GLU A 59 5.342 -4.825 -0.897 1.00 0.00 O ATOM 858 OE2 GLU A 59 6.878 -6.317 -1.393 1.00 0.00 O ATOM 0 H GLU A 59 4.529 -8.495 2.051 1.00 0.00 H new ATOM 0 HA GLU A 59 2.453 -6.666 1.386 1.00 0.00 H new ATOM 0 HB2 GLU A 59 4.249 -5.097 1.099 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.644 -6.107 2.476 1.00 0.00 H new ATOM 0 HG2 GLU A 59 6.670 -6.137 1.409 1.00 0.00 H new ATOM 0 HG3 GLU A 59 5.940 -7.542 0.657 1.00 0.00 H new