USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=17 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 15 SER OG : rot -133:sc= -0.449 USER MOD Set 1.2: A 34 ASN : amide:sc= 0.989 K(o=-0.022,f=-2.8) USER MOD Set 1.3: A 36 GLN :FLIP amide:sc= -0.562! F(o=-2.3,f=-0.022!) USER MOD Set 2.1: A 29 CYS SG : rot -152:sc= -1.41! USER MOD Set 2.2: A 32 CYS SG : rot 41:sc= 0.451! USER MOD Set 2.3: A 35 TYR OH : rot 10:sc= -0.989 USER MOD Set 2.4: A 51 HIS :FLIP no HD1:sc= -5.24 F(o=-11!,f=-7.8) USER MOD Set 2.5: A 55 HIS : no HE2:sc= -0.618 K(o=-7.8,f=-8.5) USER MOD Set 3.1: A 14 CYS SG : rot 130:sc= 1.13 USER MOD Set 3.2: A 17 CYS SG : rot -76:sc= 0.221 USER MOD Set 3.3: A 38 CYS SG : rot -40:sc= 0.735 USER MOD Set 3.4: A 41 CYS SG : rot -56:sc= -1.14 USER MOD Set 3.5: A 46 HIS :FLIP no HE2:sc= -0.195 F(o=-1.2,f=0.75) 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=-0.2) USER MOD Single : A 31 GLN : amide:sc= -0.168 K(o=-0.17,f=-1.2) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=-0.0076) USER MOD Single : A 39 GLN : amide:sc= -0.0144 K(o=-0.014,f=-0.58) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0.0889 USER MOD Single : A 53 ASN : amide:sc= 0.139 K(o=0.14,f=-2.4!) USER MOD Single : A 54 GLN : amide:sc= -0.0486 X(o=-0.049,f=-0.48) USER MOD Single : A 56 GLN : amide:sc= -0.111 K(o=-0.11,f=-2.1!) USER MOD Single : A 57 MET CE :methyl -165:sc= -1.34 (180deg=-1.85) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 164 N CYS A 14 -8.415 -0.824 1.815 1.00 0.00 N ATOM 165 CA CYS A 14 -8.408 -2.251 2.114 1.00 0.00 C ATOM 166 C CYS A 14 -9.511 -2.974 1.346 1.00 0.00 C ATOM 167 O CYS A 14 -10.249 -2.360 0.576 1.00 0.00 O ATOM 168 CB CYS A 14 -8.584 -2.479 3.617 1.00 0.00 C ATOM 169 SG CYS A 14 -7.772 -3.986 4.240 1.00 0.00 S ATOM 0 HA CYS A 14 -7.446 -2.657 1.801 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.187 -1.617 4.153 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.649 -2.533 3.843 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.056 -3.693 5.285 1.00 0.00 H new ATOM 174 N SER A 15 -9.616 -4.281 1.563 1.00 0.00 N ATOM 175 CA SER A 15 -10.626 -5.088 0.889 1.00 0.00 C ATOM 176 C SER A 15 -11.722 -5.510 1.863 1.00 0.00 C ATOM 177 O SER A 15 -12.905 -5.511 1.521 1.00 0.00 O ATOM 178 CB SER A 15 -9.983 -6.326 0.259 1.00 0.00 C ATOM 179 OG SER A 15 -8.916 -5.964 -0.599 1.00 0.00 O ATOM 0 H SER A 15 -9.014 -4.803 2.200 1.00 0.00 H new ATOM 0 HA SER A 15 -11.076 -4.481 0.103 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.615 -6.988 1.043 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.733 -6.883 -0.303 1.00 0.00 H new ATOM 0 HG SER A 15 -8.998 -6.449 -1.446 1.00 0.00 H new ATOM 185 N TYR A 16 -11.320 -5.869 3.077 1.00 0.00 N ATOM 186 CA TYR A 16 -12.267 -6.296 4.100 1.00 0.00 C ATOM 187 C TYR A 16 -12.739 -5.110 4.935 1.00 0.00 C ATOM 188 O TYR A 16 -13.912 -4.738 4.900 1.00 0.00 O ATOM 189 CB TYR A 16 -11.629 -7.351 5.006 1.00 0.00 C ATOM 190 CG TYR A 16 -12.588 -7.943 6.014 1.00 0.00 C ATOM 191 CD1 TYR A 16 -12.989 -7.218 7.130 1.00 0.00 C ATOM 192 CD2 TYR A 16 -13.094 -9.227 5.851 1.00 0.00 C ATOM 193 CE1 TYR A 16 -13.865 -7.755 8.054 1.00 0.00 C ATOM 194 CE2 TYR A 16 -13.971 -9.771 6.769 1.00 0.00 C ATOM 195 CZ TYR A 16 -14.353 -9.032 7.869 1.00 0.00 C ATOM 196 OH TYR A 16 -15.226 -9.570 8.786 1.00 0.00 O ATOM 0 H TYR A 16 -10.345 -5.873 3.377 1.00 0.00 H new ATOM 0 HA TYR A 16 -13.132 -6.731 3.600 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.225 -8.152 4.388 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.789 -6.903 5.536 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.609 -6.218 7.278 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -12.796 -9.810 4.992 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.166 -7.178 8.916 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -14.356 -10.770 6.626 1.00 0.00 H new ATOM 0 HH TYR A 16 -15.475 -10.476 8.508 1.00 0.00 H new ATOM 206 N CYS A 17 -11.815 -4.518 5.685 1.00 0.00 N ATOM 207 CA CYS A 17 -12.133 -3.373 6.530 1.00 0.00 C ATOM 208 C CYS A 17 -12.364 -2.123 5.687 1.00 0.00 C ATOM 209 O CYS A 17 -12.935 -1.139 6.159 1.00 0.00 O ATOM 210 CB CYS A 17 -11.005 -3.124 7.533 1.00 0.00 C ATOM 211 SG CYS A 17 -9.620 -2.148 6.867 1.00 0.00 S ATOM 0 H CYS A 17 -10.839 -4.813 5.725 1.00 0.00 H new ATOM 0 HA CYS A 17 -13.050 -3.598 7.074 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.414 -2.609 8.402 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.624 -4.084 7.881 1.00 0.00 H new ATOM 0 HG CYS A 17 -8.892 -2.899 6.095 1.00 0.00 H new ATOM 331 N ARG A 26 -0.686 -2.906 1.408 1.00 0.00 N ATOM 332 CA ARG A 26 -1.412 -3.989 0.756 1.00 0.00 C ATOM 333 C ARG A 26 -0.779 -5.339 1.076 1.00 0.00 C ATOM 334 O ARG A 26 0.300 -5.664 0.578 1.00 0.00 O ATOM 335 CB ARG A 26 -1.440 -3.773 -0.759 1.00 0.00 C ATOM 336 CG ARG A 26 -2.472 -4.627 -1.477 1.00 0.00 C ATOM 337 CD ARG A 26 -1.939 -6.022 -1.762 1.00 0.00 C ATOM 338 NE ARG A 26 -2.933 -6.863 -2.424 1.00 0.00 N ATOM 339 CZ ARG A 26 -3.171 -6.830 -3.730 1.00 0.00 C ATOM 340 NH1 ARG A 26 -2.491 -6.002 -4.511 1.00 0.00 N ATOM 341 NH2 ARG A 26 -4.092 -7.626 -4.259 1.00 0.00 N ATOM 0 HA ARG A 26 -2.434 -3.988 1.136 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.644 -2.722 -0.964 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.453 -3.991 -1.167 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -3.374 -4.698 -0.869 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.756 -4.146 -2.413 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.050 -5.949 -2.389 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -1.632 -6.491 -0.827 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.474 -7.511 -1.852 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -1.783 -5.388 -4.109 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.676 -5.979 -5.514 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.618 -8.264 -3.662 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.274 -7.599 -5.262 1.00 0.00 H new ATOM 355 N TYR A 27 -1.455 -6.121 1.910 1.00 0.00 N ATOM 356 CA TYR A 27 -0.957 -7.435 2.300 1.00 0.00 C ATOM 357 C TYR A 27 -1.868 -8.540 1.775 1.00 0.00 C ATOM 358 O TYR A 27 -2.940 -8.791 2.326 1.00 0.00 O ATOM 359 CB TYR A 27 -0.845 -7.530 3.822 1.00 0.00 C ATOM 360 CG TYR A 27 0.266 -6.686 4.402 1.00 0.00 C ATOM 361 CD1 TYR A 27 1.579 -7.142 4.412 1.00 0.00 C ATOM 362 CD2 TYR A 27 0.005 -5.432 4.941 1.00 0.00 C ATOM 363 CE1 TYR A 27 2.598 -6.374 4.942 1.00 0.00 C ATOM 364 CE2 TYR A 27 1.018 -4.657 5.472 1.00 0.00 C ATOM 365 CZ TYR A 27 2.312 -5.132 5.470 1.00 0.00 C ATOM 366 OH TYR A 27 3.324 -4.364 5.998 1.00 0.00 O ATOM 0 H TYR A 27 -2.350 -5.868 2.329 1.00 0.00 H new ATOM 0 HA TYR A 27 0.032 -7.566 1.861 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.792 -7.224 4.267 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.683 -8.571 4.101 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.807 -8.113 3.998 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.008 -5.057 4.945 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.613 -6.744 4.943 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.797 -3.684 5.886 1.00 0.00 H new ATOM 0 HH TYR A 27 2.955 -3.518 6.327 1.00 0.00 H new ATOM 376 N ARG A 28 -1.432 -9.199 0.705 1.00 0.00 N ATOM 377 CA ARG A 28 -2.207 -10.277 0.104 1.00 0.00 C ATOM 378 C ARG A 28 -1.761 -11.633 0.643 1.00 0.00 C ATOM 379 O ARG A 28 -0.577 -11.969 0.606 1.00 0.00 O ATOM 380 CB ARG A 28 -2.065 -10.250 -1.418 1.00 0.00 C ATOM 381 CG ARG A 28 -3.164 -11.004 -2.147 1.00 0.00 C ATOM 382 CD ARG A 28 -2.788 -12.460 -2.370 1.00 0.00 C ATOM 383 NE ARG A 28 -3.508 -13.046 -3.498 1.00 0.00 N ATOM 384 CZ ARG A 28 -3.216 -14.232 -4.020 1.00 0.00 C ATOM 385 NH1 ARG A 28 -2.225 -14.955 -3.519 1.00 0.00 N ATOM 386 NH2 ARG A 28 -3.918 -14.697 -5.046 1.00 0.00 N ATOM 0 H ARG A 28 -0.547 -9.005 0.238 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.254 -10.127 0.367 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.062 -9.214 -1.756 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.100 -10.677 -1.692 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.088 -10.950 -1.571 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.359 -10.526 -3.107 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.715 -12.534 -2.547 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.002 -13.032 -1.467 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.277 -12.515 -3.907 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.684 -14.601 -2.730 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -2.003 -15.865 -3.922 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.682 -14.144 -5.434 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -3.693 -15.608 -5.447 1.00 0.00 H new ATOM 400 N CYS A 29 -2.716 -12.409 1.145 1.00 0.00 N ATOM 401 CA CYS A 29 -2.423 -13.728 1.692 1.00 0.00 C ATOM 402 C CYS A 29 -1.519 -14.519 0.751 1.00 0.00 C ATOM 403 O CYS A 29 -1.422 -14.210 -0.436 1.00 0.00 O ATOM 404 CB CYS A 29 -3.720 -14.500 1.940 1.00 0.00 C ATOM 405 SG CYS A 29 -3.473 -16.260 2.339 1.00 0.00 S ATOM 0 H CYS A 29 -3.701 -12.146 1.184 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.902 -13.593 2.640 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.262 -14.026 2.758 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.350 -14.424 1.054 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.512 -16.942 1.956 1.00 0.00 H new ATOM 410 N GLN A 30 -0.860 -15.539 1.291 1.00 0.00 N ATOM 411 CA GLN A 30 0.036 -16.373 0.499 1.00 0.00 C ATOM 412 C GLN A 30 -0.749 -17.230 -0.489 1.00 0.00 C ATOM 413 O GLN A 30 -0.738 -16.972 -1.692 1.00 0.00 O ATOM 414 CB GLN A 30 0.875 -17.268 1.414 1.00 0.00 C ATOM 415 CG GLN A 30 2.184 -16.633 1.852 1.00 0.00 C ATOM 416 CD GLN A 30 3.276 -17.655 2.096 1.00 0.00 C ATOM 417 OE1 GLN A 30 3.007 -18.778 2.524 1.00 0.00 O ATOM 418 NE2 GLN A 30 4.518 -17.272 1.823 1.00 0.00 N ATOM 0 H GLN A 30 -0.930 -15.808 2.273 1.00 0.00 H new ATOM 0 HA GLN A 30 0.699 -15.717 -0.064 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.289 -17.520 2.298 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.090 -18.203 0.896 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.515 -15.929 1.089 1.00 0.00 H new ATOM 0 HG3 GLN A 30 2.018 -16.060 2.764 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.696 -16.332 1.470 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.294 -17.918 1.966 1.00 0.00 H new ATOM 427 N GLN A 31 -1.428 -18.249 0.028 1.00 0.00 N ATOM 428 CA GLN A 31 -2.217 -19.143 -0.811 1.00 0.00 C ATOM 429 C GLN A 31 -3.710 -18.913 -0.599 1.00 0.00 C ATOM 430 O GLN A 31 -4.275 -19.325 0.415 1.00 0.00 O ATOM 431 CB GLN A 31 -1.867 -20.601 -0.509 1.00 0.00 C ATOM 432 CG GLN A 31 -2.206 -21.556 -1.642 1.00 0.00 C ATOM 433 CD GLN A 31 -1.362 -21.319 -2.878 1.00 0.00 C ATOM 434 OE1 GLN A 31 -0.286 -20.724 -2.804 1.00 0.00 O ATOM 435 NE2 GLN A 31 -1.845 -21.784 -4.024 1.00 0.00 N ATOM 0 H GLN A 31 -1.448 -18.476 1.022 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.979 -18.927 -1.852 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.801 -20.672 -0.292 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.398 -20.914 0.390 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.065 -22.582 -1.302 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -3.259 -21.448 -1.900 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -2.741 -22.271 -4.040 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -1.320 -21.654 -4.889 1.00 0.00 H new ATOM 444 N CYS A 32 -4.344 -18.251 -1.561 1.00 0.00 N ATOM 445 CA CYS A 32 -5.771 -17.964 -1.480 1.00 0.00 C ATOM 446 C CYS A 32 -6.265 -17.298 -2.761 1.00 0.00 C ATOM 447 O CYS A 32 -5.489 -16.683 -3.494 1.00 0.00 O ATOM 448 CB CYS A 32 -6.064 -17.063 -0.278 1.00 0.00 C ATOM 449 SG CYS A 32 -6.493 -17.970 1.243 1.00 0.00 S ATOM 0 H CYS A 32 -3.892 -17.903 -2.406 1.00 0.00 H new ATOM 0 HA CYS A 32 -6.300 -18.909 -1.355 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.191 -16.440 -0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.884 -16.392 -0.532 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.718 -19.006 1.363 1.00 0.00 H new ATOM 454 N HIS A 33 -7.562 -17.424 -3.025 1.00 0.00 N ATOM 455 CA HIS A 33 -8.161 -16.833 -4.216 1.00 0.00 C ATOM 456 C HIS A 33 -8.113 -15.310 -4.151 1.00 0.00 C ATOM 457 O HIS A 33 -7.337 -14.672 -4.861 1.00 0.00 O ATOM 458 CB HIS A 33 -9.607 -17.304 -4.373 1.00 0.00 C ATOM 459 CG HIS A 33 -10.195 -16.996 -5.715 1.00 0.00 C ATOM 460 ND1 HIS A 33 -11.074 -15.955 -5.931 1.00 0.00 N ATOM 461 CD2 HIS A 33 -10.025 -17.598 -6.916 1.00 0.00 C ATOM 462 CE1 HIS A 33 -11.420 -15.931 -7.206 1.00 0.00 C ATOM 463 NE2 HIS A 33 -10.797 -16.918 -7.825 1.00 0.00 N ATOM 0 H HIS A 33 -8.218 -17.930 -2.430 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.585 -17.159 -5.082 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -9.650 -18.380 -4.205 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -10.219 -16.836 -3.602 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -9.399 -18.454 -7.121 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -12.097 -15.225 -7.664 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -10.877 -17.139 -8.818 1.00 0.00 H new ATOM 471 N ASN A 34 -8.949 -14.733 -3.294 1.00 0.00 N ATOM 472 CA ASN A 34 -9.004 -13.284 -3.136 1.00 0.00 C ATOM 473 C ASN A 34 -9.042 -12.898 -1.661 1.00 0.00 C ATOM 474 O ASN A 34 -10.114 -12.709 -1.086 1.00 0.00 O ATOM 475 CB ASN A 34 -10.230 -12.718 -3.855 1.00 0.00 C ATOM 476 CG ASN A 34 -10.018 -11.290 -4.322 1.00 0.00 C ATOM 477 OD1 ASN A 34 -10.059 -10.353 -3.525 1.00 0.00 O ATOM 478 ND2 ASN A 34 -9.790 -11.120 -5.619 1.00 0.00 N ATOM 0 H ASN A 34 -9.598 -15.247 -2.698 1.00 0.00 H new ATOM 0 HA ASN A 34 -8.103 -12.861 -3.580 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -10.467 -13.347 -4.713 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -11.090 -12.755 -3.186 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.640 -10.183 -5.992 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.765 -11.927 -6.242 1.00 0.00 H new ATOM 485 N TYR A 35 -7.866 -12.783 -1.054 1.00 0.00 N ATOM 486 CA TYR A 35 -7.765 -12.422 0.355 1.00 0.00 C ATOM 487 C TYR A 35 -6.715 -11.335 0.564 1.00 0.00 C ATOM 488 O TYR A 35 -5.515 -11.608 0.557 1.00 0.00 O ATOM 489 CB TYR A 35 -7.417 -13.652 1.195 1.00 0.00 C ATOM 490 CG TYR A 35 -7.942 -13.586 2.611 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.269 -13.885 2.895 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.112 -13.226 3.665 1.00 0.00 C ATOM 493 CE1 TYR A 35 -9.754 -13.826 4.188 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.587 -13.165 4.961 1.00 0.00 C ATOM 495 CZ TYR A 35 -8.909 -13.466 5.217 1.00 0.00 C ATOM 496 OH TYR A 35 -9.387 -13.407 6.506 1.00 0.00 O ATOM 0 H TYR A 35 -6.969 -12.935 -1.516 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.732 -12.034 0.675 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.820 -14.540 0.708 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.334 -13.768 1.223 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -9.933 -14.168 2.092 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -6.077 -12.990 3.468 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -10.788 -14.060 4.391 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.928 -12.883 5.769 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.285 -13.798 6.540 1.00 0.00 H new ATOM 506 N GLN A 36 -7.177 -10.103 0.751 1.00 0.00 N ATOM 507 CA GLN A 36 -6.278 -8.974 0.962 1.00 0.00 C ATOM 508 C GLN A 36 -6.594 -8.265 2.275 1.00 0.00 C ATOM 509 O GLN A 36 -7.758 -8.131 2.655 1.00 0.00 O ATOM 510 CB GLN A 36 -6.381 -7.988 -0.202 1.00 0.00 C ATOM 511 CG GLN A 36 -5.742 -8.493 -1.486 1.00 0.00 C ATOM 512 CD GLN A 36 -6.715 -9.260 -2.359 1.00 0.00 C ATOM 513 OE1 GLN A 36 -6.193 -10.187 -3.154 1.00 0.00 O flip ATOM 514 NE2 GLN A 36 -7.923 -9.023 -2.319 1.00 0.00 N flip ATOM 0 H GLN A 36 -8.168 -9.861 0.761 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.259 -9.358 1.014 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.432 -7.770 -0.391 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -5.907 -7.049 0.085 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -5.345 -7.647 -2.047 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -4.897 -9.136 -1.239 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -8.281 -8.302 -1.693 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -8.566 -9.548 -2.912 1.00 0.00 H new ATOM 523 N LEU A 37 -5.552 -7.814 2.964 1.00 0.00 N ATOM 524 CA LEU A 37 -5.718 -7.118 4.235 1.00 0.00 C ATOM 525 C LEU A 37 -4.631 -6.065 4.426 1.00 0.00 C ATOM 526 O LEU A 37 -3.598 -6.094 3.756 1.00 0.00 O ATOM 527 CB LEU A 37 -5.686 -8.116 5.393 1.00 0.00 C ATOM 528 CG LEU A 37 -6.834 -9.126 5.441 1.00 0.00 C ATOM 529 CD1 LEU A 37 -6.605 -10.142 6.549 1.00 0.00 C ATOM 530 CD2 LEU A 37 -8.164 -8.412 5.636 1.00 0.00 C ATOM 0 H LEU A 37 -4.583 -7.918 2.664 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.685 -6.616 4.222 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.746 -8.666 5.346 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.682 -7.557 6.328 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.865 -9.657 4.490 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.432 -10.852 6.568 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.672 -10.676 6.366 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.547 -9.627 7.508 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.970 -9.146 5.668 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.144 -7.854 6.572 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.332 -7.724 4.808 1.00 0.00 H new ATOM 542 N CYS A 38 -4.869 -5.136 5.346 1.00 0.00 N ATOM 543 CA CYS A 38 -3.910 -4.075 5.628 1.00 0.00 C ATOM 544 C CYS A 38 -3.178 -4.337 6.941 1.00 0.00 C ATOM 545 O CYS A 38 -3.548 -5.232 7.701 1.00 0.00 O ATOM 546 CB CYS A 38 -4.620 -2.721 5.688 1.00 0.00 C ATOM 547 SG CYS A 38 -5.856 -2.588 7.020 1.00 0.00 S ATOM 0 H CYS A 38 -5.719 -5.097 5.909 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.177 -4.058 4.822 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.874 -1.937 5.819 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.110 -2.537 4.732 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.508 -3.708 7.121 1.00 0.00 H new ATOM 552 N GLN A 39 -2.139 -3.550 7.200 1.00 0.00 N ATOM 553 CA GLN A 39 -1.356 -3.697 8.421 1.00 0.00 C ATOM 554 C GLN A 39 -2.262 -3.936 9.624 1.00 0.00 C ATOM 555 O GLN A 39 -2.036 -4.855 10.411 1.00 0.00 O ATOM 556 CB GLN A 39 -0.496 -2.454 8.654 1.00 0.00 C ATOM 557 CG GLN A 39 0.270 -2.481 9.966 1.00 0.00 C ATOM 558 CD GLN A 39 1.567 -1.698 9.902 1.00 0.00 C ATOM 559 OE1 GLN A 39 1.726 -0.806 9.068 1.00 0.00 O ATOM 560 NE2 GLN A 39 2.503 -2.028 10.784 1.00 0.00 N ATOM 0 H GLN A 39 -1.820 -2.805 6.581 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.705 -4.563 8.302 1.00 0.00 H new ATOM 0 HB2 GLN A 39 0.212 -2.353 7.832 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.135 -1.571 8.634 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.358 -2.072 10.757 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.487 -3.515 10.234 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.329 -2.774 11.458 1.00 0.00 H new ATOM 0 HE22 GLN A 39 3.396 -1.536 10.788 1.00 0.00 H new ATOM 569 N ASP A 40 -3.287 -3.103 9.760 1.00 0.00 N ATOM 570 CA ASP A 40 -4.229 -3.223 10.868 1.00 0.00 C ATOM 571 C ASP A 40 -4.911 -4.588 10.855 1.00 0.00 C ATOM 572 O ASP A 40 -4.763 -5.376 11.789 1.00 0.00 O ATOM 573 CB ASP A 40 -5.279 -2.114 10.795 1.00 0.00 C ATOM 574 CG ASP A 40 -4.804 -0.824 11.435 1.00 0.00 C ATOM 575 OD1 ASP A 40 -4.443 -0.853 12.630 1.00 0.00 O ATOM 576 OD2 ASP A 40 -4.793 0.214 10.741 1.00 0.00 O ATOM 0 H ASP A 40 -3.488 -2.337 9.117 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.672 -3.124 11.799 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.533 -1.926 9.752 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.191 -2.448 11.290 1.00 0.00 H new ATOM 581 N CYS A 41 -5.659 -4.860 9.791 1.00 0.00 N ATOM 582 CA CYS A 41 -6.365 -6.128 9.656 1.00 0.00 C ATOM 583 C CYS A 41 -5.498 -7.288 10.137 1.00 0.00 C ATOM 584 O CYS A 41 -5.959 -8.155 10.880 1.00 0.00 O ATOM 585 CB CYS A 41 -6.776 -6.354 8.200 1.00 0.00 C ATOM 586 SG CYS A 41 -8.298 -5.479 7.712 1.00 0.00 S ATOM 0 H CYS A 41 -5.792 -4.218 9.009 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.260 -6.085 10.277 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.962 -6.034 7.550 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.915 -7.422 8.035 1.00 0.00 H new ATOM 0 HG CYS A 41 -9.268 -5.818 8.509 1.00 0.00 H new ATOM 591 N PHE A 42 -4.240 -7.296 9.709 1.00 0.00 N ATOM 592 CA PHE A 42 -3.308 -8.349 10.095 1.00 0.00 C ATOM 593 C PHE A 42 -3.068 -8.337 11.602 1.00 0.00 C ATOM 594 O PHE A 42 -3.231 -9.355 12.275 1.00 0.00 O ATOM 595 CB PHE A 42 -1.980 -8.180 9.354 1.00 0.00 C ATOM 596 CG PHE A 42 -1.133 -9.421 9.352 1.00 0.00 C ATOM 597 CD1 PHE A 42 -1.610 -10.600 8.802 1.00 0.00 C ATOM 598 CD2 PHE A 42 0.140 -9.408 9.900 1.00 0.00 C ATOM 599 CE1 PHE A 42 -0.833 -11.743 8.800 1.00 0.00 C ATOM 600 CE2 PHE A 42 0.921 -10.548 9.900 1.00 0.00 C ATOM 601 CZ PHE A 42 0.435 -11.716 9.348 1.00 0.00 C ATOM 0 H PHE A 42 -3.843 -6.585 9.095 1.00 0.00 H new ATOM 0 HA PHE A 42 -3.749 -9.308 9.823 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.182 -7.886 8.324 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.418 -7.367 9.813 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.600 -10.626 8.370 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.526 -8.496 10.332 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.217 -12.657 8.370 1.00 0.00 H new ATOM 0 HE2 PHE A 42 1.911 -10.525 10.332 1.00 0.00 H new ATOM 0 HZ PHE A 42 1.045 -12.607 9.344 1.00 0.00 H new ATOM 611 N TRP A 43 -2.679 -7.179 12.123 1.00 0.00 N ATOM 612 CA TRP A 43 -2.416 -7.034 13.551 1.00 0.00 C ATOM 613 C TRP A 43 -3.540 -7.649 14.377 1.00 0.00 C ATOM 614 O TRP A 43 -3.297 -8.486 15.246 1.00 0.00 O ATOM 615 CB TRP A 43 -2.249 -5.557 13.912 1.00 0.00 C ATOM 616 CG TRP A 43 -0.861 -5.042 13.681 1.00 0.00 C ATOM 617 CD1 TRP A 43 -0.086 -5.241 12.574 1.00 0.00 C ATOM 618 CD2 TRP A 43 -0.082 -4.245 14.580 1.00 0.00 C ATOM 619 NE1 TRP A 43 1.127 -4.616 12.731 1.00 0.00 N ATOM 620 CE2 TRP A 43 1.154 -3.997 13.952 1.00 0.00 C ATOM 621 CE3 TRP A 43 -0.310 -3.715 15.853 1.00 0.00 C ATOM 622 CZ2 TRP A 43 2.157 -3.243 14.556 1.00 0.00 C ATOM 623 CZ3 TRP A 43 0.687 -2.967 16.451 1.00 0.00 C ATOM 624 CH2 TRP A 43 1.907 -2.736 15.803 1.00 0.00 C ATOM 0 H TRP A 43 -2.539 -6.327 11.579 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.491 -7.563 13.781 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.951 -4.965 13.324 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.512 -5.415 14.960 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.383 -5.807 11.703 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.885 -4.613 12.048 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.248 -3.887 16.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.099 -3.064 14.058 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.522 -2.554 17.435 1.00 0.00 H new ATOM 0 HH2 TRP A 43 2.665 -2.146 16.297 1.00 0.00 H new ATOM 635 N ARG A 44 -4.770 -7.228 14.100 1.00 0.00 N ATOM 636 CA ARG A 44 -5.931 -7.737 14.820 1.00 0.00 C ATOM 637 C ARG A 44 -6.133 -9.224 14.544 1.00 0.00 C ATOM 638 O ARG A 44 -6.508 -9.986 15.434 1.00 0.00 O ATOM 639 CB ARG A 44 -7.186 -6.959 14.421 1.00 0.00 C ATOM 640 CG ARG A 44 -7.092 -5.468 14.698 1.00 0.00 C ATOM 641 CD ARG A 44 -7.342 -5.158 16.166 1.00 0.00 C ATOM 642 NE ARG A 44 -7.142 -3.743 16.468 1.00 0.00 N ATOM 643 CZ ARG A 44 -6.736 -3.294 17.651 1.00 0.00 C ATOM 644 NH1 ARG A 44 -6.488 -4.145 18.637 1.00 0.00 N ATOM 645 NH2 ARG A 44 -6.578 -1.991 17.849 1.00 0.00 N ATOM 0 H ARG A 44 -4.988 -6.536 13.383 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.752 -7.604 15.887 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.375 -7.111 13.358 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -8.042 -7.367 14.959 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.105 -5.105 14.411 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.818 -4.936 14.084 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.360 -5.444 16.429 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.673 -5.758 16.782 1.00 0.00 H new ATOM 0 HE ARG A 44 -7.324 -3.062 15.731 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.609 -5.147 18.488 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -6.176 -3.798 19.544 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -6.768 -1.333 17.093 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -6.266 -1.647 18.757 1.00 0.00 H new ATOM 659 N GLY A 45 -5.880 -9.631 13.303 1.00 0.00 N ATOM 660 CA GLY A 45 -6.040 -11.024 12.932 1.00 0.00 C ATOM 661 C GLY A 45 -7.398 -11.310 12.323 1.00 0.00 C ATOM 662 O GLY A 45 -8.418 -11.266 13.013 1.00 0.00 O ATOM 0 H GLY A 45 -5.567 -9.020 12.549 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.261 -11.299 12.221 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.902 -11.650 13.814 1.00 0.00 H new ATOM 666 N HIS A 46 -7.414 -11.603 11.027 1.00 0.00 N ATOM 667 CA HIS A 46 -8.658 -11.896 10.324 1.00 0.00 C ATOM 668 C HIS A 46 -8.591 -13.262 9.647 1.00 0.00 C ATOM 669 O HIS A 46 -7.522 -13.707 9.232 1.00 0.00 O ATOM 670 CB HIS A 46 -8.950 -10.813 9.286 1.00 0.00 C ATOM 671 CG HIS A 46 -9.347 -9.499 9.887 1.00 0.00 C ATOM 672 ND1 HIS A 46 -9.698 -9.175 11.153 1.00 0.00 N flip ATOM 673 CD2 HIS A 46 -9.416 -8.329 9.160 1.00 0.00 C flip ATOM 674 CE1 HIS A 46 -9.969 -7.828 11.168 1.00 0.00 C flip ATOM 675 NE2 HIS A 46 -9.791 -7.342 9.953 1.00 0.00 N flip ATOM 0 H HIS A 46 -6.579 -11.644 10.442 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.465 -11.912 11.057 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.065 -10.667 8.666 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -9.747 -11.158 8.628 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -9.751 -9.812 11.948 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -9.197 -8.235 8.107 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.277 -7.259 12.033 1.00 0.00 H new ATOM 683 N ALA A 47 -9.740 -13.921 9.539 1.00 0.00 N ATOM 684 CA ALA A 47 -9.812 -15.234 8.911 1.00 0.00 C ATOM 685 C ALA A 47 -11.255 -15.715 8.807 1.00 0.00 C ATOM 686 O ALA A 47 -12.187 -14.995 9.164 1.00 0.00 O ATOM 687 CB ALA A 47 -8.973 -16.237 9.689 1.00 0.00 C ATOM 0 H ALA A 47 -10.634 -13.567 9.879 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.412 -15.149 7.900 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.036 -17.214 9.209 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.934 -15.907 9.706 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.347 -16.310 10.710 1.00 0.00 H new ATOM 693 N GLY A 48 -11.433 -16.938 8.316 1.00 0.00 N ATOM 694 CA GLY A 48 -12.766 -17.494 8.173 1.00 0.00 C ATOM 695 C GLY A 48 -12.751 -18.894 7.593 1.00 0.00 C ATOM 696 O GLY A 48 -11.689 -19.441 7.300 1.00 0.00 O ATOM 0 H GLY A 48 -10.678 -17.554 8.015 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.255 -17.513 9.147 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.360 -16.844 7.531 1.00 0.00 H new ATOM 700 N GLY A 49 -13.935 -19.477 7.428 1.00 0.00 N ATOM 701 CA GLY A 49 -14.031 -20.818 6.882 1.00 0.00 C ATOM 702 C GLY A 49 -13.088 -21.038 5.716 1.00 0.00 C ATOM 703 O GLY A 49 -12.566 -22.138 5.530 1.00 0.00 O ATOM 0 H GLY A 49 -14.829 -19.045 7.663 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -13.810 -21.543 7.666 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -15.055 -21.002 6.557 1.00 0.00 H new ATOM 707 N SER A 50 -12.870 -19.991 4.927 1.00 0.00 N ATOM 708 CA SER A 50 -11.988 -20.077 3.769 1.00 0.00 C ATOM 709 C SER A 50 -10.537 -19.830 4.172 1.00 0.00 C ATOM 710 O SER A 50 -9.720 -20.751 4.186 1.00 0.00 O ATOM 711 CB SER A 50 -12.412 -19.065 2.703 1.00 0.00 C ATOM 712 OG SER A 50 -13.627 -19.453 2.086 1.00 0.00 O ATOM 0 H SER A 50 -13.292 -19.073 5.068 1.00 0.00 H new ATOM 0 HA SER A 50 -12.066 -21.083 3.357 1.00 0.00 H new ATOM 0 HB2 SER A 50 -12.529 -18.081 3.157 1.00 0.00 H new ATOM 0 HB3 SER A 50 -11.630 -18.977 1.949 1.00 0.00 H new ATOM 0 HG SER A 50 -13.877 -18.789 1.410 1.00 0.00 H new ATOM 718 N HIS A 51 -10.225 -18.580 4.500 1.00 0.00 N ATOM 719 CA HIS A 51 -8.873 -18.211 4.904 1.00 0.00 C ATOM 720 C HIS A 51 -8.544 -18.778 6.282 1.00 0.00 C ATOM 721 O HIS A 51 -9.383 -18.771 7.183 1.00 0.00 O ATOM 722 CB HIS A 51 -8.719 -16.690 4.915 1.00 0.00 C ATOM 723 CG HIS A 51 -7.359 -16.229 5.342 1.00 0.00 C ATOM 724 ND1 HIS A 51 -6.920 -15.747 6.528 1.00 0.00 N flip ATOM 725 CD2 HIS A 51 -6.265 -16.233 4.502 1.00 0.00 C flip ATOM 726 CE1 HIS A 51 -5.582 -15.471 6.385 1.00 0.00 C flip ATOM 727 NE2 HIS A 51 -5.211 -15.774 5.154 1.00 0.00 N flip ATOM 0 H HIS A 51 -10.890 -17.806 4.494 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.176 -18.634 4.181 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -8.928 -16.305 3.917 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.465 -16.262 5.584 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -6.269 -16.560 3.473 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -4.938 -15.071 7.154 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -4.271 -15.671 4.772 1.00 0.00 H new ATOM 735 N SER A 52 -7.318 -19.269 6.437 1.00 0.00 N ATOM 736 CA SER A 52 -6.880 -19.844 7.704 1.00 0.00 C ATOM 737 C SER A 52 -5.897 -18.915 8.411 1.00 0.00 C ATOM 738 O SER A 52 -5.025 -18.321 7.779 1.00 0.00 O ATOM 739 CB SER A 52 -6.232 -21.210 7.471 1.00 0.00 C ATOM 740 OG SER A 52 -5.587 -21.675 8.644 1.00 0.00 O ATOM 0 H SER A 52 -6.611 -19.280 5.702 1.00 0.00 H new ATOM 0 HA SER A 52 -7.756 -19.969 8.340 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.991 -21.928 7.161 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.509 -21.139 6.658 1.00 0.00 H new ATOM 0 HG SER A 52 -5.182 -22.550 8.470 1.00 0.00 H new ATOM 746 N ASN A 53 -6.047 -18.797 9.726 1.00 0.00 N ATOM 747 CA ASN A 53 -5.173 -17.941 10.520 1.00 0.00 C ATOM 748 C ASN A 53 -3.709 -18.318 10.315 1.00 0.00 C ATOM 749 O ASN A 53 -2.811 -17.514 10.564 1.00 0.00 O ATOM 750 CB ASN A 53 -5.535 -18.043 12.003 1.00 0.00 C ATOM 751 CG ASN A 53 -6.978 -17.667 12.274 1.00 0.00 C ATOM 752 OD1 ASN A 53 -7.902 -18.371 11.867 1.00 0.00 O ATOM 753 ND2 ASN A 53 -7.179 -16.550 12.964 1.00 0.00 N ATOM 0 H ASN A 53 -6.765 -19.283 10.264 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.314 -16.912 10.188 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -5.357 -19.061 12.348 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -4.878 -17.392 12.580 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -8.129 -16.245 13.176 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -6.383 -15.997 13.282 1.00 0.00 H new ATOM 760 N GLN A 54 -3.478 -19.545 9.859 1.00 0.00 N ATOM 761 CA GLN A 54 -2.123 -20.028 9.620 1.00 0.00 C ATOM 762 C GLN A 54 -1.645 -19.642 8.224 1.00 0.00 C ATOM 763 O GLN A 54 -0.768 -20.292 7.655 1.00 0.00 O ATOM 764 CB GLN A 54 -2.063 -21.546 9.792 1.00 0.00 C ATOM 765 CG GLN A 54 -0.648 -22.091 9.901 1.00 0.00 C ATOM 766 CD GLN A 54 -0.587 -23.412 10.642 1.00 0.00 C ATOM 767 OE1 GLN A 54 -1.217 -23.582 11.686 1.00 0.00 O ATOM 768 NE2 GLN A 54 0.174 -24.358 10.103 1.00 0.00 N ATOM 0 H GLN A 54 -4.211 -20.222 9.648 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.463 -19.561 10.351 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.620 -21.824 10.686 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -2.561 -22.019 8.946 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -0.235 -22.220 8.901 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -0.020 -21.362 10.414 1.00 0.00 H new ATOM 0 HE21 GLN A 54 0.679 -24.174 9.236 1.00 0.00 H new ATOM 0 HE22 GLN A 54 0.253 -25.268 10.556 1.00 0.00 H new ATOM 777 N HIS A 55 -2.229 -18.581 7.676 1.00 0.00 N ATOM 778 CA HIS A 55 -1.863 -18.108 6.346 1.00 0.00 C ATOM 779 C HIS A 55 -1.078 -16.803 6.430 1.00 0.00 C ATOM 780 O HIS A 55 -1.571 -15.804 6.952 1.00 0.00 O ATOM 781 CB HIS A 55 -3.114 -17.910 5.490 1.00 0.00 C ATOM 782 CG HIS A 55 -3.652 -19.183 4.912 1.00 0.00 C ATOM 783 ND1 HIS A 55 -4.554 -19.214 3.869 1.00 0.00 N ATOM 784 CD2 HIS A 55 -3.410 -20.475 5.237 1.00 0.00 C ATOM 785 CE1 HIS A 55 -4.844 -20.470 3.578 1.00 0.00 C ATOM 786 NE2 HIS A 55 -4.163 -21.254 4.394 1.00 0.00 N ATOM 0 H HIS A 55 -2.958 -18.033 8.133 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.229 -18.863 5.881 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -3.888 -17.440 6.096 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -2.883 -17.221 4.678 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -4.937 -18.395 3.396 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -2.748 -20.827 6.014 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -5.522 -20.799 2.805 1.00 0.00 H new ATOM 794 N GLN A 56 0.147 -16.820 5.913 1.00 0.00 N ATOM 795 CA GLN A 56 1.000 -15.638 5.932 1.00 0.00 C ATOM 796 C GLN A 56 0.619 -14.674 4.813 1.00 0.00 C ATOM 797 O GLN A 56 0.291 -15.095 3.704 1.00 0.00 O ATOM 798 CB GLN A 56 2.469 -16.041 5.796 1.00 0.00 C ATOM 799 CG GLN A 56 3.132 -16.381 7.121 1.00 0.00 C ATOM 800 CD GLN A 56 4.324 -17.304 6.958 1.00 0.00 C ATOM 801 OE1 GLN A 56 4.495 -17.938 5.916 1.00 0.00 O ATOM 802 NE2 GLN A 56 5.156 -17.384 7.989 1.00 0.00 N ATOM 0 H GLN A 56 0.570 -17.639 5.476 1.00 0.00 H new ATOM 0 HA GLN A 56 0.856 -15.132 6.887 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.541 -16.902 5.132 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.018 -15.227 5.323 1.00 0.00 H new ATOM 0 HG2 GLN A 56 3.454 -15.461 7.608 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.401 -16.851 7.779 1.00 0.00 H new ATOM 0 HE21 GLN A 56 4.976 -16.841 8.833 1.00 0.00 H new ATOM 0 HE22 GLN A 56 5.976 -17.989 7.937 1.00 0.00 H new ATOM 811 N MET A 57 0.666 -13.380 5.112 1.00 0.00 N ATOM 812 CA MET A 57 0.326 -12.357 4.130 1.00 0.00 C ATOM 813 C MET A 57 1.584 -11.695 3.577 1.00 0.00 C ATOM 814 O MET A 57 2.498 -11.350 4.327 1.00 0.00 O ATOM 815 CB MET A 57 -0.586 -11.300 4.757 1.00 0.00 C ATOM 816 CG MET A 57 -1.808 -11.885 5.447 1.00 0.00 C ATOM 817 SD MET A 57 -3.162 -10.702 5.579 1.00 0.00 S ATOM 818 CE MET A 57 -4.037 -11.017 4.048 1.00 0.00 C ATOM 0 H MET A 57 0.936 -13.015 6.025 1.00 0.00 H new ATOM 0 HA MET A 57 -0.201 -12.840 3.307 1.00 0.00 H new ATOM 0 HB2 MET A 57 -0.013 -10.720 5.481 1.00 0.00 H new ATOM 0 HB3 MET A 57 -0.913 -10.608 3.981 1.00 0.00 H new ATOM 0 HG2 MET A 57 -2.148 -12.761 4.894 1.00 0.00 H new ATOM 0 HG3 MET A 57 -1.529 -12.226 6.444 1.00 0.00 H new ATOM 0 HE1 MET A 57 -4.732 -10.201 3.852 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.322 -11.090 3.229 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.590 -11.952 4.131 1.00 0.00 H new ATOM 828 N LYS A 58 1.626 -11.523 2.260 1.00 0.00 N ATOM 829 CA LYS A 58 2.772 -10.902 1.605 1.00 0.00 C ATOM 830 C LYS A 58 2.477 -9.446 1.259 1.00 0.00 C ATOM 831 O LYS A 58 1.359 -9.104 0.877 1.00 0.00 O ATOM 832 CB LYS A 58 3.141 -11.675 0.337 1.00 0.00 C ATOM 833 CG LYS A 58 3.457 -13.139 0.587 1.00 0.00 C ATOM 834 CD LYS A 58 4.943 -13.358 0.816 1.00 0.00 C ATOM 835 CE LYS A 58 5.340 -13.037 2.249 1.00 0.00 C ATOM 836 NZ LYS A 58 6.713 -13.519 2.566 1.00 0.00 N ATOM 0 H LYS A 58 0.879 -11.805 1.625 1.00 0.00 H new ATOM 0 HA LYS A 58 3.614 -10.929 2.297 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.317 -11.606 -0.373 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.004 -11.200 -0.129 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.899 -13.489 1.455 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.128 -13.734 -0.265 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.198 -14.393 0.590 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.514 -12.732 0.130 1.00 0.00 H new ATOM 0 HE2 LYS A 58 5.288 -11.960 2.408 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.627 -13.495 2.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.946 -13.281 3.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.757 -14.550 2.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.397 -13.063 1.929 1.00 0.00 H new ATOM 850 N GLU A 59 3.489 -8.594 1.392 1.00 0.00 N ATOM 851 CA GLU A 59 3.337 -7.175 1.092 1.00 0.00 C ATOM 852 C GLU A 59 3.654 -6.892 -0.374 1.00 0.00 C ATOM 853 O GLU A 59 4.743 -7.203 -0.856 1.00 0.00 O ATOM 854 CB GLU A 59 4.249 -6.340 1.993 1.00 0.00 C ATOM 855 CG GLU A 59 3.857 -4.874 2.064 1.00 0.00 C ATOM 856 CD GLU A 59 4.204 -4.115 0.798 1.00 0.00 C ATOM 857 OE1 GLU A 59 5.338 -4.278 0.301 1.00 0.00 O ATOM 858 OE2 GLU A 59 3.342 -3.358 0.305 1.00 0.00 O ATOM 0 H GLU A 59 4.422 -8.862 1.705 1.00 0.00 H new ATOM 0 HA GLU A 59 2.300 -6.899 1.281 1.00 0.00 H new ATOM 0 HB2 GLU A 59 4.236 -6.760 2.999 1.00 0.00 H new ATOM 0 HB3 GLU A 59 5.274 -6.416 1.629 1.00 0.00 H new ATOM 0 HG2 GLU A 59 2.785 -4.797 2.247 1.00 0.00 H new ATOM 0 HG3 GLU A 59 4.359 -4.408 2.912 1.00 0.00 H new