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 34 ASN : amide:sc= -0.0288 K(o=-2.2,f=-4.1) USER MOD Set 1.2: A 36 GLN : amide:sc= -2.21! C(o=-2.2!,f=-5!) USER MOD Set 2.1: A 29 CYS SG : rot -153:sc= -1.53! USER MOD Set 2.2: A 32 CYS SG : rot 57:sc= 0.475! USER MOD Set 2.3: A 51 HIS :FLIP no HD1:sc= -3.29 F(o=-7.9!,f=-4.5) USER MOD Set 2.4: A 55 HIS : no HE2:sc= -0.106 K(o=-4.5,f=-5) USER MOD Set 3.1: A 14 CYS SG : rot 143:sc= -0.155 USER MOD Set 3.2: A 17 CYS SG : rot -79:sc= -0.622 USER MOD Set 3.3: A 38 CYS SG : rot -122:sc= 1 USER MOD Set 3.4: A 41 CYS SG : rot 137:sc= -0.307 USER MOD Single : A 15 SER OG : rot -147:sc= -0.333 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= -2.05! C(o=-2.1!,f=-2.1!) USER MOD Single : A 31 GLN : amide:sc= -0.0207 K(o=-0.021,f=-1.3) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 35 TYR OH : rot 0:sc= -1.2 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 HIS :FLIP no HD1:sc= 0.092 F(o=-0.65,f=0.12) 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= 0.186 K(o=0.19,f=-1.4!) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= -0.213 X(o=-0.21,f=-0.21) USER MOD Single : A 57 MET CE :methyl 159:sc= -1.4 (180deg=-2.58!) USER MOD Single : A 58 LYS NZ :NH3+ 138:sc= -1.26 (180deg=-3.67!) USER MOD ----------------------------------------------------------------- ATOM 164 N CYS A 14 -8.316 -0.648 1.757 1.00 0.00 N ATOM 165 CA CYS A 14 -8.279 -2.063 2.103 1.00 0.00 C ATOM 166 C CYS A 14 -9.377 -2.831 1.373 1.00 0.00 C ATOM 167 O CYS A 14 -10.158 -2.251 0.619 1.00 0.00 O ATOM 168 CB CYS A 14 -8.435 -2.244 3.615 1.00 0.00 C ATOM 169 SG CYS A 14 -7.592 -3.716 4.278 1.00 0.00 S ATOM 0 HA CYS A 14 -7.313 -2.462 1.793 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.047 -1.359 4.118 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.496 -2.307 3.855 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.083 -3.437 5.441 1.00 0.00 H new ATOM 174 N SER A 15 -9.430 -4.139 1.603 1.00 0.00 N ATOM 175 CA SER A 15 -10.430 -4.988 0.965 1.00 0.00 C ATOM 176 C SER A 15 -11.608 -5.239 1.902 1.00 0.00 C ATOM 177 O SER A 15 -12.767 -5.108 1.508 1.00 0.00 O ATOM 178 CB SER A 15 -9.805 -6.319 0.544 1.00 0.00 C ATOM 179 OG SER A 15 -9.137 -6.198 -0.700 1.00 0.00 O ATOM 0 H SER A 15 -8.792 -4.634 2.226 1.00 0.00 H new ATOM 0 HA SER A 15 -10.798 -4.471 0.079 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.101 -6.652 1.307 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.580 -7.082 0.471 1.00 0.00 H new ATOM 0 HG SER A 15 -9.207 -7.042 -1.193 1.00 0.00 H new ATOM 185 N TYR A 16 -11.301 -5.600 3.142 1.00 0.00 N ATOM 186 CA TYR A 16 -12.333 -5.873 4.136 1.00 0.00 C ATOM 187 C TYR A 16 -12.746 -4.593 4.857 1.00 0.00 C ATOM 188 O TYR A 16 -13.875 -4.122 4.712 1.00 0.00 O ATOM 189 CB TYR A 16 -11.835 -6.904 5.150 1.00 0.00 C ATOM 190 CG TYR A 16 -12.890 -7.336 6.143 1.00 0.00 C ATOM 191 CD1 TYR A 16 -13.209 -6.541 7.237 1.00 0.00 C ATOM 192 CD2 TYR A 16 -13.569 -8.538 5.986 1.00 0.00 C ATOM 193 CE1 TYR A 16 -14.171 -6.932 8.148 1.00 0.00 C ATOM 194 CE2 TYR A 16 -14.535 -8.936 6.891 1.00 0.00 C ATOM 195 CZ TYR A 16 -14.832 -8.130 7.970 1.00 0.00 C ATOM 196 OH TYR A 16 -15.793 -8.522 8.874 1.00 0.00 O ATOM 0 H TYR A 16 -10.346 -5.711 3.484 1.00 0.00 H new ATOM 0 HA TYR A 16 -13.204 -6.275 3.618 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.471 -7.781 4.615 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.987 -6.487 5.693 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.696 -5.601 7.378 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -13.338 -9.172 5.143 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.404 -6.304 8.995 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -15.054 -9.873 6.754 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.163 -9.388 8.603 1.00 0.00 H new ATOM 206 N CYS A 17 -11.824 -4.036 5.634 1.00 0.00 N ATOM 207 CA CYS A 17 -12.090 -2.811 6.379 1.00 0.00 C ATOM 208 C CYS A 17 -12.269 -1.627 5.432 1.00 0.00 C ATOM 209 O CYS A 17 -12.833 -0.598 5.807 1.00 0.00 O ATOM 210 CB CYS A 17 -10.949 -2.527 7.358 1.00 0.00 C ATOM 211 SG CYS A 17 -9.520 -1.681 6.611 1.00 0.00 S ATOM 0 H CYS A 17 -10.885 -4.413 5.764 1.00 0.00 H new ATOM 0 HA CYS A 17 -13.015 -2.949 6.939 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.331 -1.917 8.177 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.614 -3.469 7.791 1.00 0.00 H new ATOM 0 HG CYS A 17 -8.800 -2.542 5.955 1.00 0.00 H new ATOM 331 N ARG A 26 -0.614 -2.910 1.632 1.00 0.00 N ATOM 332 CA ARG A 26 -1.424 -3.962 1.030 1.00 0.00 C ATOM 333 C ARG A 26 -0.807 -5.335 1.282 1.00 0.00 C ATOM 334 O ARG A 26 0.276 -5.641 0.783 1.00 0.00 O ATOM 335 CB ARG A 26 -1.570 -3.725 -0.474 1.00 0.00 C ATOM 336 CG ARG A 26 -2.311 -4.838 -1.197 1.00 0.00 C ATOM 337 CD ARG A 26 -2.941 -4.341 -2.488 1.00 0.00 C ATOM 338 NE ARG A 26 -3.018 -5.391 -3.500 1.00 0.00 N ATOM 339 CZ ARG A 26 -3.896 -5.389 -4.497 1.00 0.00 C ATOM 340 NH1 ARG A 26 -4.768 -4.397 -4.614 1.00 0.00 N ATOM 341 NH2 ARG A 26 -3.904 -6.380 -5.378 1.00 0.00 N ATOM 0 HA ARG A 26 -2.411 -3.936 1.493 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -2.097 -2.785 -0.636 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.579 -3.615 -0.914 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.621 -5.652 -1.418 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -3.085 -5.244 -0.546 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.942 -3.964 -2.281 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.359 -3.505 -2.877 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.361 -6.169 -3.438 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.766 -3.633 -3.938 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -5.441 -4.397 -5.380 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.235 -7.145 -5.291 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.579 -6.377 -6.143 1.00 0.00 H new ATOM 355 N TYR A 27 -1.503 -6.157 2.060 1.00 0.00 N ATOM 356 CA TYR A 27 -1.022 -7.495 2.381 1.00 0.00 C ATOM 357 C TYR A 27 -1.950 -8.560 1.805 1.00 0.00 C ATOM 358 O TYR A 27 -3.122 -8.643 2.172 1.00 0.00 O ATOM 359 CB TYR A 27 -0.907 -7.669 3.896 1.00 0.00 C ATOM 360 CG TYR A 27 0.239 -6.896 4.509 1.00 0.00 C ATOM 361 CD1 TYR A 27 1.525 -7.421 4.529 1.00 0.00 C ATOM 362 CD2 TYR A 27 0.035 -5.641 5.070 1.00 0.00 C ATOM 363 CE1 TYR A 27 2.575 -6.719 5.089 1.00 0.00 C ATOM 364 CE2 TYR A 27 1.079 -4.931 5.630 1.00 0.00 C ATOM 365 CZ TYR A 27 2.347 -5.474 5.637 1.00 0.00 C ATOM 366 OH TYR A 27 3.390 -4.771 6.196 1.00 0.00 O ATOM 0 H TYR A 27 -2.402 -5.920 2.480 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.036 -7.616 1.932 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.840 -7.350 4.362 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.783 -8.728 4.123 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.707 -8.395 4.099 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.957 -5.214 5.068 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.568 -7.143 5.098 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.904 -3.956 6.060 1.00 0.00 H new ATOM 0 HH TYR A 27 3.061 -3.913 6.536 1.00 0.00 H new ATOM 376 N ARG A 28 -1.416 -9.374 0.900 1.00 0.00 N ATOM 377 CA ARG A 28 -2.195 -10.434 0.271 1.00 0.00 C ATOM 378 C ARG A 28 -1.802 -11.800 0.826 1.00 0.00 C ATOM 379 O ARG A 28 -0.621 -12.143 0.882 1.00 0.00 O ATOM 380 CB ARG A 28 -1.996 -10.412 -1.245 1.00 0.00 C ATOM 381 CG ARG A 28 -3.026 -11.230 -2.007 1.00 0.00 C ATOM 382 CD ARG A 28 -2.574 -11.508 -3.432 1.00 0.00 C ATOM 383 NE ARG A 28 -3.686 -11.906 -4.291 1.00 0.00 N ATOM 384 CZ ARG A 28 -4.384 -11.054 -5.033 1.00 0.00 C ATOM 385 NH1 ARG A 28 -4.086 -9.762 -5.022 1.00 0.00 N ATOM 386 NH2 ARG A 28 -5.382 -11.493 -5.789 1.00 0.00 N ATOM 0 H ARG A 28 -0.447 -9.320 0.586 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.247 -10.258 0.495 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.035 -9.380 -1.593 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.000 -10.790 -1.478 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.199 -12.173 -1.489 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.976 -10.696 -2.023 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.100 -10.616 -3.842 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.820 -12.296 -3.426 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.941 -12.893 -4.323 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.319 -9.420 -4.443 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.624 -9.110 -5.593 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.614 -12.486 -5.801 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.917 -10.837 -6.358 1.00 0.00 H new ATOM 400 N CYS A 29 -2.800 -12.575 1.237 1.00 0.00 N ATOM 401 CA CYS A 29 -2.560 -13.903 1.789 1.00 0.00 C ATOM 402 C CYS A 29 -1.665 -14.723 0.864 1.00 0.00 C ATOM 403 O CYS A 29 -1.503 -14.394 -0.311 1.00 0.00 O ATOM 404 CB CYS A 29 -3.886 -14.633 2.012 1.00 0.00 C ATOM 405 SG CYS A 29 -3.709 -16.420 2.318 1.00 0.00 S ATOM 0 H CYS A 29 -3.783 -12.306 1.198 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.052 -13.785 2.746 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.400 -14.179 2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.521 -14.486 1.138 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.788 -17.035 1.933 1.00 0.00 H new ATOM 410 N GLN A 30 -1.086 -15.791 1.404 1.00 0.00 N ATOM 411 CA GLN A 30 -0.208 -16.657 0.627 1.00 0.00 C ATOM 412 C GLN A 30 -1.001 -17.454 -0.403 1.00 0.00 C ATOM 413 O GLN A 30 -0.948 -17.165 -1.598 1.00 0.00 O ATOM 414 CB GLN A 30 0.551 -17.610 1.552 1.00 0.00 C ATOM 415 CG GLN A 30 1.601 -16.920 2.408 1.00 0.00 C ATOM 416 CD GLN A 30 2.761 -17.832 2.757 1.00 0.00 C ATOM 417 OE1 GLN A 30 2.565 -18.977 3.166 1.00 0.00 O ATOM 418 NE2 GLN A 30 3.979 -17.328 2.597 1.00 0.00 N ATOM 0 H GLN A 30 -1.209 -16.077 2.375 1.00 0.00 H new ATOM 0 HA GLN A 30 0.508 -16.027 0.099 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.162 -18.115 2.203 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.034 -18.380 0.950 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.978 -16.045 1.879 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.137 -16.561 3.327 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.095 -16.374 2.255 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.798 -17.895 2.816 1.00 0.00 H new ATOM 427 N GLN A 31 -1.734 -18.458 0.068 1.00 0.00 N ATOM 428 CA GLN A 31 -2.537 -19.297 -0.814 1.00 0.00 C ATOM 429 C GLN A 31 -4.024 -19.014 -0.628 1.00 0.00 C ATOM 430 O GLN A 31 -4.628 -19.433 0.360 1.00 0.00 O ATOM 431 CB GLN A 31 -2.249 -20.775 -0.547 1.00 0.00 C ATOM 432 CG GLN A 31 -2.469 -21.666 -1.759 1.00 0.00 C ATOM 433 CD GLN A 31 -1.296 -21.643 -2.720 1.00 0.00 C ATOM 434 OE1 GLN A 31 -1.047 -20.641 -3.390 1.00 0.00 O ATOM 435 NE2 GLN A 31 -0.568 -22.751 -2.792 1.00 0.00 N ATOM 0 H GLN A 31 -1.788 -18.710 1.055 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.267 -19.062 -1.844 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.217 -20.881 -0.211 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.886 -21.120 0.267 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.641 -22.690 -1.426 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -3.369 -21.345 -2.283 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -0.810 -23.559 -2.218 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.234 -22.795 -3.421 1.00 0.00 H new ATOM 444 N CYS A 32 -4.610 -18.302 -1.584 1.00 0.00 N ATOM 445 CA CYS A 32 -6.026 -17.962 -1.527 1.00 0.00 C ATOM 446 C CYS A 32 -6.470 -17.260 -2.807 1.00 0.00 C ATOM 447 O CYS A 32 -5.646 -16.740 -3.561 1.00 0.00 O ATOM 448 CB CYS A 32 -6.309 -17.068 -0.318 1.00 0.00 C ATOM 449 SG CYS A 32 -6.796 -17.978 1.183 1.00 0.00 S ATOM 0 H CYS A 32 -4.125 -17.949 -2.409 1.00 0.00 H new ATOM 0 HA CYS A 32 -6.592 -18.888 -1.427 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.419 -16.478 -0.099 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.101 -16.365 -0.577 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.875 -18.845 1.483 1.00 0.00 H new ATOM 454 N HIS A 33 -7.777 -17.250 -3.048 1.00 0.00 N ATOM 455 CA HIS A 33 -8.331 -16.611 -4.236 1.00 0.00 C ATOM 456 C HIS A 33 -8.235 -15.092 -4.132 1.00 0.00 C ATOM 457 O HIS A 33 -7.435 -14.463 -4.821 1.00 0.00 O ATOM 458 CB HIS A 33 -9.788 -17.030 -4.434 1.00 0.00 C ATOM 459 CG HIS A 33 -9.945 -18.338 -5.147 1.00 0.00 C ATOM 460 ND1 HIS A 33 -9.622 -18.514 -6.476 1.00 0.00 N ATOM 461 CD2 HIS A 33 -10.392 -19.538 -4.707 1.00 0.00 C ATOM 462 CE1 HIS A 33 -9.864 -19.765 -6.823 1.00 0.00 C ATOM 463 NE2 HIS A 33 -10.332 -20.407 -5.768 1.00 0.00 N ATOM 0 H HIS A 33 -8.472 -17.677 -2.436 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.747 -16.935 -5.098 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -10.274 -17.096 -3.460 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -10.307 -16.254 -4.997 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -10.732 -19.768 -3.708 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -9.706 -20.191 -7.803 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -10.605 -21.390 -5.745 1.00 0.00 H new ATOM 471 N ASN A 34 -9.058 -14.511 -3.265 1.00 0.00 N ATOM 472 CA ASN A 34 -9.067 -13.065 -3.072 1.00 0.00 C ATOM 473 C ASN A 34 -9.103 -12.715 -1.587 1.00 0.00 C ATOM 474 O ASN A 34 -10.173 -12.520 -1.010 1.00 0.00 O ATOM 475 CB ASN A 34 -10.269 -12.442 -3.783 1.00 0.00 C ATOM 476 CG ASN A 34 -10.402 -10.957 -3.501 1.00 0.00 C ATOM 477 OD1 ASN A 34 -9.405 -10.244 -3.391 1.00 0.00 O ATOM 478 ND2 ASN A 34 -11.638 -10.486 -3.384 1.00 0.00 N ATOM 0 H ASN A 34 -9.727 -15.018 -2.685 1.00 0.00 H new ATOM 0 HA ASN A 34 -8.150 -12.661 -3.501 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -10.173 -12.598 -4.858 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -11.179 -12.952 -3.467 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -11.790 -9.495 -3.195 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -12.435 -11.115 -3.483 1.00 0.00 H new ATOM 485 N TYR A 35 -7.927 -12.637 -0.975 1.00 0.00 N ATOM 486 CA TYR A 35 -7.823 -12.313 0.443 1.00 0.00 C ATOM 487 C TYR A 35 -6.757 -11.248 0.682 1.00 0.00 C ATOM 488 O TYR A 35 -5.561 -11.539 0.671 1.00 0.00 O ATOM 489 CB TYR A 35 -7.496 -13.568 1.253 1.00 0.00 C ATOM 490 CG TYR A 35 -8.027 -13.532 2.668 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.366 -13.787 2.936 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.189 -13.243 3.738 1.00 0.00 C ATOM 493 CE1 TYR A 35 -9.855 -13.753 4.227 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.669 -13.209 5.033 1.00 0.00 C ATOM 495 CZ TYR A 35 -9.003 -13.464 5.272 1.00 0.00 C ATOM 496 OH TYR A 35 -9.486 -13.432 6.560 1.00 0.00 O ATOM 0 H TYR A 35 -7.032 -12.794 -1.438 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.785 -11.919 0.770 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.908 -14.438 0.741 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.414 -13.699 1.283 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -10.036 -14.016 2.121 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -6.144 -13.041 3.554 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -10.899 -13.952 4.417 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -7.003 -12.984 5.853 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.444 -13.636 6.555 1.00 0.00 H new ATOM 506 N GLN A 36 -7.200 -10.014 0.897 1.00 0.00 N ATOM 507 CA GLN A 36 -6.284 -8.905 1.139 1.00 0.00 C ATOM 508 C GLN A 36 -6.600 -8.216 2.462 1.00 0.00 C ATOM 509 O GLN A 36 -7.753 -8.181 2.896 1.00 0.00 O ATOM 510 CB GLN A 36 -6.360 -7.894 -0.007 1.00 0.00 C ATOM 511 CG GLN A 36 -5.540 -8.292 -1.224 1.00 0.00 C ATOM 512 CD GLN A 36 -6.123 -7.762 -2.519 1.00 0.00 C ATOM 513 OE1 GLN A 36 -5.649 -6.765 -3.065 1.00 0.00 O ATOM 514 NE2 GLN A 36 -7.158 -8.428 -3.019 1.00 0.00 N ATOM 0 H GLN A 36 -8.187 -9.756 0.909 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.273 -9.308 1.193 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.401 -7.772 -0.305 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -6.016 -6.924 0.352 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.522 -7.920 -1.109 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.478 -9.379 -1.276 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -7.519 -9.249 -2.533 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -7.592 -8.118 -3.889 1.00 0.00 H new ATOM 523 N LEU A 37 -5.571 -7.670 3.100 1.00 0.00 N ATOM 524 CA LEU A 37 -5.739 -6.981 4.375 1.00 0.00 C ATOM 525 C LEU A 37 -4.653 -5.928 4.572 1.00 0.00 C ATOM 526 O LEU A 37 -3.560 -6.035 4.014 1.00 0.00 O ATOM 527 CB LEU A 37 -5.706 -7.986 5.528 1.00 0.00 C ATOM 528 CG LEU A 37 -6.753 -9.099 5.477 1.00 0.00 C ATOM 529 CD1 LEU A 37 -6.421 -10.190 6.484 1.00 0.00 C ATOM 530 CD2 LEU A 37 -8.143 -8.537 5.736 1.00 0.00 C ATOM 0 H LEU A 37 -4.611 -7.691 2.755 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.707 -6.480 4.365 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.718 -8.445 5.556 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.830 -7.440 6.463 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.741 -9.537 4.479 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.177 -10.974 6.434 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.443 -10.613 6.253 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.405 -9.766 7.488 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.875 -9.344 5.696 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.170 -8.072 6.721 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.382 -7.792 4.977 1.00 0.00 H new ATOM 542 N CYS A 38 -4.960 -4.911 5.371 1.00 0.00 N ATOM 543 CA CYS A 38 -4.011 -3.839 5.644 1.00 0.00 C ATOM 544 C CYS A 38 -3.250 -4.103 6.940 1.00 0.00 C ATOM 545 O CYS A 38 -3.581 -5.023 7.688 1.00 0.00 O ATOM 546 CB CYS A 38 -4.738 -2.496 5.731 1.00 0.00 C ATOM 547 SG CYS A 38 -5.827 -2.333 7.183 1.00 0.00 S ATOM 0 H CYS A 38 -5.859 -4.807 5.841 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.294 -3.804 4.823 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.999 -1.695 5.753 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.332 -2.357 4.827 1.00 0.00 H new ATOM 0 HG CYS A 38 -7.042 -2.092 6.789 1.00 0.00 H new ATOM 552 N GLN A 39 -2.231 -3.290 7.198 1.00 0.00 N ATOM 553 CA GLN A 39 -1.424 -3.437 8.404 1.00 0.00 C ATOM 554 C GLN A 39 -2.304 -3.709 9.619 1.00 0.00 C ATOM 555 O GLN A 39 -2.030 -4.616 10.405 1.00 0.00 O ATOM 556 CB GLN A 39 -0.586 -2.178 8.638 1.00 0.00 C ATOM 557 CG GLN A 39 0.145 -2.174 9.970 1.00 0.00 C ATOM 558 CD GLN A 39 0.451 -0.773 10.463 1.00 0.00 C ATOM 559 OE1 GLN A 39 0.999 0.050 9.729 1.00 0.00 O ATOM 560 NE2 GLN A 39 0.098 -0.495 11.713 1.00 0.00 N ATOM 0 H GLN A 39 -1.945 -2.523 6.589 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.758 -4.288 8.264 1.00 0.00 H new ATOM 0 HB2 GLN A 39 0.142 -2.081 7.833 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.236 -1.304 8.587 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.460 -2.693 10.714 1.00 0.00 H new ATOM 0 HG3 GLN A 39 1.076 -2.732 9.871 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.354 -1.208 12.286 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.279 0.431 12.100 1.00 0.00 H new ATOM 569 N ASP A 40 -3.362 -2.919 9.766 1.00 0.00 N ATOM 570 CA ASP A 40 -4.283 -3.076 10.886 1.00 0.00 C ATOM 571 C ASP A 40 -4.972 -4.436 10.837 1.00 0.00 C ATOM 572 O ASP A 40 -4.821 -5.253 11.745 1.00 0.00 O ATOM 573 CB ASP A 40 -5.330 -1.960 10.872 1.00 0.00 C ATOM 574 CG ASP A 40 -4.706 -0.583 10.753 1.00 0.00 C ATOM 575 OD1 ASP A 40 -3.943 -0.197 11.662 1.00 0.00 O ATOM 576 OD2 ASP A 40 -4.983 0.109 9.750 1.00 0.00 O ATOM 0 H ASP A 40 -3.603 -2.164 9.124 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.707 -3.014 11.809 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -6.015 -2.119 10.039 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.922 -2.010 11.786 1.00 0.00 H new ATOM 581 N CYS A 41 -5.729 -4.672 9.770 1.00 0.00 N ATOM 582 CA CYS A 41 -6.442 -5.933 9.603 1.00 0.00 C ATOM 583 C CYS A 41 -5.554 -7.115 9.980 1.00 0.00 C ATOM 584 O CYS A 41 -5.901 -7.911 10.853 1.00 0.00 O ATOM 585 CB CYS A 41 -6.923 -6.082 8.158 1.00 0.00 C ATOM 586 SG CYS A 41 -8.420 -5.121 7.768 1.00 0.00 S ATOM 0 H CYS A 41 -5.864 -4.007 9.009 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.306 -5.925 10.268 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.122 -5.774 7.486 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.119 -7.136 7.959 1.00 0.00 H new ATOM 0 HG CYS A 41 -8.282 -4.555 6.606 1.00 0.00 H new ATOM 591 N PHE A 42 -4.408 -7.222 9.318 1.00 0.00 N ATOM 592 CA PHE A 42 -3.470 -8.306 9.583 1.00 0.00 C ATOM 593 C PHE A 42 -3.115 -8.369 11.065 1.00 0.00 C ATOM 594 O PHE A 42 -3.301 -9.398 11.716 1.00 0.00 O ATOM 595 CB PHE A 42 -2.199 -8.125 8.750 1.00 0.00 C ATOM 596 CG PHE A 42 -1.306 -9.333 8.748 1.00 0.00 C ATOM 597 CD1 PHE A 42 -1.813 -10.585 8.440 1.00 0.00 C ATOM 598 CD2 PHE A 42 0.041 -9.216 9.053 1.00 0.00 C ATOM 599 CE1 PHE A 42 -0.994 -11.698 8.438 1.00 0.00 C ATOM 600 CE2 PHE A 42 0.865 -10.325 9.052 1.00 0.00 C ATOM 601 CZ PHE A 42 0.347 -11.568 8.744 1.00 0.00 C ATOM 0 H PHE A 42 -4.106 -6.571 8.593 1.00 0.00 H new ATOM 0 HA PHE A 42 -3.950 -9.244 9.302 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.478 -7.888 7.723 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.641 -7.271 9.134 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.860 -10.692 8.199 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.451 -8.247 9.294 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.402 -12.669 8.197 1.00 0.00 H new ATOM 0 HE2 PHE A 42 1.913 -10.220 9.292 1.00 0.00 H new ATOM 0 HZ PHE A 42 0.989 -12.436 8.742 1.00 0.00 H new ATOM 611 N TRP A 43 -2.605 -7.262 11.593 1.00 0.00 N ATOM 612 CA TRP A 43 -2.224 -7.190 12.999 1.00 0.00 C ATOM 613 C TRP A 43 -3.284 -7.837 13.883 1.00 0.00 C ATOM 614 O TRP A 43 -2.979 -8.711 14.695 1.00 0.00 O ATOM 615 CB TRP A 43 -2.011 -5.735 13.417 1.00 0.00 C ATOM 616 CG TRP A 43 -0.685 -5.182 12.991 1.00 0.00 C ATOM 617 CD1 TRP A 43 -0.050 -5.401 11.802 1.00 0.00 C ATOM 618 CD2 TRP A 43 0.168 -4.319 13.751 1.00 0.00 C ATOM 619 NE1 TRP A 43 1.147 -4.727 11.778 1.00 0.00 N ATOM 620 CE2 TRP A 43 1.304 -4.055 12.961 1.00 0.00 C ATOM 621 CE3 TRP A 43 0.082 -3.743 15.021 1.00 0.00 C ATOM 622 CZ2 TRP A 43 2.344 -3.241 13.402 1.00 0.00 C ATOM 623 CZ3 TRP A 43 1.115 -2.935 15.458 1.00 0.00 C ATOM 624 CH2 TRP A 43 2.234 -2.690 14.650 1.00 0.00 C ATOM 0 H TRP A 43 -2.446 -6.402 11.069 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.289 -7.737 13.126 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.806 -5.122 12.991 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.096 -5.660 14.501 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.432 -6.014 10.999 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.811 -4.727 11.004 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.776 -3.926 15.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.207 -3.051 12.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.059 -2.485 16.438 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.025 -2.054 15.020 1.00 0.00 H new ATOM 635 N ARG A 44 -4.529 -7.403 13.722 1.00 0.00 N ATOM 636 CA ARG A 44 -5.634 -7.939 14.507 1.00 0.00 C ATOM 637 C ARG A 44 -5.846 -9.420 14.206 1.00 0.00 C ATOM 638 O ARG A 44 -6.128 -10.213 15.104 1.00 0.00 O ATOM 639 CB ARG A 44 -6.918 -7.160 14.219 1.00 0.00 C ATOM 640 CG ARG A 44 -6.798 -5.668 14.483 1.00 0.00 C ATOM 641 CD ARG A 44 -7.119 -5.331 15.931 1.00 0.00 C ATOM 642 NE ARG A 44 -6.529 -4.059 16.341 1.00 0.00 N ATOM 643 CZ ARG A 44 -6.253 -3.750 17.603 1.00 0.00 C ATOM 644 NH1 ARG A 44 -6.512 -4.616 18.573 1.00 0.00 N ATOM 645 NH2 ARG A 44 -5.715 -2.573 17.896 1.00 0.00 N ATOM 0 H ARG A 44 -4.798 -6.681 13.054 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.382 -7.832 15.562 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.201 -7.314 13.178 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -7.724 -7.565 14.831 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -5.787 -5.336 14.246 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.475 -5.125 13.823 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.200 -5.288 16.062 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.751 -6.127 16.579 1.00 0.00 H new ATOM 0 HE ARG A 44 -6.317 -3.371 15.619 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.924 -5.522 18.351 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -6.299 -4.376 19.541 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.513 -1.905 17.152 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -5.503 -2.336 18.865 1.00 0.00 H new ATOM 659 N GLY A 45 -5.709 -9.786 12.935 1.00 0.00 N ATOM 660 CA GLY A 45 -5.890 -11.170 12.538 1.00 0.00 C ATOM 661 C GLY A 45 -7.278 -11.440 11.991 1.00 0.00 C ATOM 662 O GLY A 45 -8.266 -11.362 12.721 1.00 0.00 O ATOM 0 H GLY A 45 -5.476 -9.149 12.173 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.148 -11.428 11.782 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.709 -11.817 13.396 1.00 0.00 H new ATOM 666 N HIS A 46 -7.353 -11.756 10.702 1.00 0.00 N ATOM 667 CA HIS A 46 -8.631 -12.037 10.058 1.00 0.00 C ATOM 668 C HIS A 46 -8.619 -13.417 9.406 1.00 0.00 C ATOM 669 O HIS A 46 -7.581 -13.885 8.941 1.00 0.00 O ATOM 670 CB HIS A 46 -8.944 -10.968 9.010 1.00 0.00 C ATOM 671 CG HIS A 46 -9.704 -9.799 9.557 1.00 0.00 C ATOM 672 ND1 HIS A 46 -9.717 -9.252 10.795 1.00 0.00 N flip ATOM 673 CD2 HIS A 46 -10.579 -9.049 8.799 1.00 0.00 C flip ATOM 674 CE1 HIS A 46 -10.590 -8.192 10.763 1.00 0.00 C flip ATOM 675 NE2 HIS A 46 -11.096 -8.091 9.547 1.00 0.00 N flip ATOM 0 H HIS A 46 -6.545 -11.824 10.084 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.407 -12.023 10.824 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.010 -10.612 8.575 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -9.520 -11.420 8.202 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -10.806 -9.219 7.757 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -10.825 -7.546 11.596 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -11.771 -7.392 9.238 1.00 0.00 H new ATOM 683 N ALA A 47 -9.781 -14.062 9.377 1.00 0.00 N ATOM 684 CA ALA A 47 -9.904 -15.387 8.781 1.00 0.00 C ATOM 685 C ALA A 47 -11.357 -15.849 8.766 1.00 0.00 C ATOM 686 O ALA A 47 -12.257 -15.114 9.171 1.00 0.00 O ATOM 687 CB ALA A 47 -9.038 -16.386 9.533 1.00 0.00 C ATOM 0 H ALA A 47 -10.650 -13.689 9.759 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.558 -15.328 7.749 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.140 -17.371 9.077 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.996 -16.071 9.487 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.357 -16.433 10.574 1.00 0.00 H new ATOM 693 N GLY A 48 -11.579 -17.072 8.294 1.00 0.00 N ATOM 694 CA GLY A 48 -12.925 -17.611 8.235 1.00 0.00 C ATOM 695 C GLY A 48 -12.963 -19.018 7.671 1.00 0.00 C ATOM 696 O GLY A 48 -11.928 -19.577 7.311 1.00 0.00 O ATOM 0 H GLY A 48 -10.851 -17.699 7.952 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.356 -17.613 9.236 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.547 -16.960 7.621 1.00 0.00 H new ATOM 700 N GLY A 49 -14.159 -19.593 7.597 1.00 0.00 N ATOM 701 CA GLY A 49 -14.304 -20.939 7.074 1.00 0.00 C ATOM 702 C GLY A 49 -13.383 -21.208 5.902 1.00 0.00 C ATOM 703 O GLY A 49 -12.959 -22.343 5.684 1.00 0.00 O ATOM 0 H GLY A 49 -15.030 -19.151 7.890 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -14.097 -21.658 7.867 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -15.337 -21.095 6.764 1.00 0.00 H new ATOM 707 N SER A 50 -13.072 -20.162 5.143 1.00 0.00 N ATOM 708 CA SER A 50 -12.199 -20.292 3.982 1.00 0.00 C ATOM 709 C SER A 50 -10.743 -20.044 4.367 1.00 0.00 C ATOM 710 O SER A 50 -9.944 -20.977 4.452 1.00 0.00 O ATOM 711 CB SER A 50 -12.622 -19.312 2.886 1.00 0.00 C ATOM 712 OG SER A 50 -11.609 -19.174 1.906 1.00 0.00 O ATOM 0 H SER A 50 -13.412 -19.215 5.311 1.00 0.00 H new ATOM 0 HA SER A 50 -12.289 -21.310 3.603 1.00 0.00 H new ATOM 0 HB2 SER A 50 -13.541 -19.662 2.416 1.00 0.00 H new ATOM 0 HB3 SER A 50 -12.840 -18.340 3.328 1.00 0.00 H new ATOM 0 HG SER A 50 -11.905 -18.544 1.216 1.00 0.00 H new ATOM 718 N HIS A 51 -10.406 -18.779 4.599 1.00 0.00 N ATOM 719 CA HIS A 51 -9.047 -18.407 4.975 1.00 0.00 C ATOM 720 C HIS A 51 -8.699 -18.950 6.358 1.00 0.00 C ATOM 721 O HIS A 51 -9.565 -19.074 7.223 1.00 0.00 O ATOM 722 CB HIS A 51 -8.888 -16.887 4.956 1.00 0.00 C ATOM 723 CG HIS A 51 -7.526 -16.422 5.370 1.00 0.00 C ATOM 724 ND1 HIS A 51 -7.069 -15.968 6.560 1.00 0.00 N flip ATOM 725 CD2 HIS A 51 -6.449 -16.388 4.509 1.00 0.00 C flip ATOM 726 CE1 HIS A 51 -5.737 -15.673 6.399 1.00 0.00 C flip ATOM 727 NE2 HIS A 51 -5.388 -15.936 5.153 1.00 0.00 N flip ATOM 0 H HIS A 51 -11.055 -17.995 4.533 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.362 -18.845 4.249 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.098 -16.521 3.951 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.631 -16.444 5.619 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -6.470 -16.685 3.471 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -5.082 -15.289 7.167 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -4.457 -15.811 4.755 1.00 0.00 H new ATOM 735 N SER A 52 -7.425 -19.272 6.558 1.00 0.00 N ATOM 736 CA SER A 52 -6.963 -19.805 7.834 1.00 0.00 C ATOM 737 C SER A 52 -6.033 -18.817 8.532 1.00 0.00 C ATOM 738 O SER A 52 -5.122 -18.265 7.917 1.00 0.00 O ATOM 739 CB SER A 52 -6.242 -21.138 7.623 1.00 0.00 C ATOM 740 OG SER A 52 -6.311 -21.945 8.786 1.00 0.00 O ATOM 0 H SER A 52 -6.695 -19.173 5.853 1.00 0.00 H new ATOM 0 HA SER A 52 -7.835 -19.967 8.468 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.689 -21.668 6.782 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.199 -20.954 7.366 1.00 0.00 H new ATOM 0 HG SER A 52 -5.844 -22.792 8.625 1.00 0.00 H new ATOM 746 N ASN A 53 -6.273 -18.598 9.821 1.00 0.00 N ATOM 747 CA ASN A 53 -5.459 -17.676 10.604 1.00 0.00 C ATOM 748 C ASN A 53 -3.973 -17.977 10.428 1.00 0.00 C ATOM 749 O ASN A 53 -3.128 -17.099 10.596 1.00 0.00 O ATOM 750 CB ASN A 53 -5.835 -17.760 12.084 1.00 0.00 C ATOM 751 CG ASN A 53 -5.979 -19.192 12.564 1.00 0.00 C ATOM 752 OD1 ASN A 53 -6.998 -19.839 12.324 1.00 0.00 O ATOM 753 ND2 ASN A 53 -4.955 -19.693 13.245 1.00 0.00 N ATOM 0 H ASN A 53 -7.024 -19.047 10.345 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.653 -16.666 10.244 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -5.074 -17.255 12.679 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -6.772 -17.229 12.249 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -4.994 -20.651 13.593 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -4.130 -19.120 13.420 1.00 0.00 H new ATOM 760 N GLN A 54 -3.665 -19.224 10.087 1.00 0.00 N ATOM 761 CA GLN A 54 -2.282 -19.641 9.888 1.00 0.00 C ATOM 762 C GLN A 54 -1.725 -19.078 8.585 1.00 0.00 C ATOM 763 O GLN A 54 -0.543 -18.744 8.495 1.00 0.00 O ATOM 764 CB GLN A 54 -2.183 -21.167 9.881 1.00 0.00 C ATOM 765 CG GLN A 54 -2.146 -21.781 11.272 1.00 0.00 C ATOM 766 CD GLN A 54 -2.660 -23.207 11.294 1.00 0.00 C ATOM 767 OE1 GLN A 54 -2.238 -24.044 10.496 1.00 0.00 O ATOM 768 NE2 GLN A 54 -3.577 -23.491 12.211 1.00 0.00 N ATOM 0 H GLN A 54 -4.354 -19.963 9.943 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.689 -19.249 10.714 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.033 -21.575 9.335 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.285 -21.462 9.339 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -1.122 -21.762 11.646 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -2.745 -21.172 11.950 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.898 -22.766 12.853 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.960 -24.434 12.274 1.00 0.00 H new ATOM 777 N HIS A 55 -2.585 -18.975 7.576 1.00 0.00 N ATOM 778 CA HIS A 55 -2.179 -18.451 6.276 1.00 0.00 C ATOM 779 C HIS A 55 -1.373 -17.165 6.436 1.00 0.00 C ATOM 780 O HIS A 55 -1.814 -16.224 7.095 1.00 0.00 O ATOM 781 CB HIS A 55 -3.406 -18.192 5.401 1.00 0.00 C ATOM 782 CG HIS A 55 -3.961 -19.430 4.767 1.00 0.00 C ATOM 783 ND1 HIS A 55 -4.862 -19.402 3.723 1.00 0.00 N ATOM 784 CD2 HIS A 55 -3.736 -20.738 5.032 1.00 0.00 C ATOM 785 CE1 HIS A 55 -5.169 -20.639 3.375 1.00 0.00 C ATOM 786 NE2 HIS A 55 -4.498 -21.469 4.154 1.00 0.00 N ATOM 0 H HIS A 55 -3.566 -19.247 7.633 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.548 -19.197 5.792 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.182 -17.725 6.007 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.141 -17.481 4.619 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -5.233 -18.558 3.287 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -3.079 -21.133 5.793 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -5.852 -20.923 2.588 1.00 0.00 H new ATOM 794 N GLN A 56 -0.191 -17.134 5.829 1.00 0.00 N ATOM 795 CA GLN A 56 0.676 -15.965 5.906 1.00 0.00 C ATOM 796 C GLN A 56 0.263 -14.913 4.882 1.00 0.00 C ATOM 797 O GLN A 56 -0.485 -15.201 3.949 1.00 0.00 O ATOM 798 CB GLN A 56 2.134 -16.369 5.680 1.00 0.00 C ATOM 799 CG GLN A 56 2.850 -16.798 6.950 1.00 0.00 C ATOM 800 CD GLN A 56 2.965 -15.677 7.964 1.00 0.00 C ATOM 801 OE1 GLN A 56 3.730 -14.731 7.776 1.00 0.00 O ATOM 802 NE2 GLN A 56 2.202 -15.776 9.046 1.00 0.00 N ATOM 0 H GLN A 56 0.188 -17.905 5.279 1.00 0.00 H new ATOM 0 HA GLN A 56 0.576 -15.535 6.903 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.168 -17.186 4.960 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.670 -15.530 5.236 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.315 -17.635 7.399 1.00 0.00 H new ATOM 0 HG3 GLN A 56 3.848 -17.157 6.696 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.582 -16.578 9.161 1.00 0.00 H new ATOM 0 HE22 GLN A 56 2.236 -15.050 9.762 1.00 0.00 H new ATOM 811 N MET A 57 0.755 -13.691 5.065 1.00 0.00 N ATOM 812 CA MET A 57 0.437 -12.596 4.155 1.00 0.00 C ATOM 813 C MET A 57 1.709 -11.933 3.638 1.00 0.00 C ATOM 814 O MET A 57 2.671 -11.744 4.383 1.00 0.00 O ATOM 815 CB MET A 57 -0.443 -11.561 4.858 1.00 0.00 C ATOM 816 CG MET A 57 -1.826 -12.081 5.217 1.00 0.00 C ATOM 817 SD MET A 57 -3.070 -10.777 5.256 1.00 0.00 S ATOM 818 CE MET A 57 -4.084 -11.234 3.852 1.00 0.00 C ATOM 0 H MET A 57 1.374 -13.435 5.834 1.00 0.00 H new ATOM 0 HA MET A 57 -0.107 -13.008 3.305 1.00 0.00 H new ATOM 0 HB2 MET A 57 0.058 -11.228 5.767 1.00 0.00 H new ATOM 0 HB3 MET A 57 -0.548 -10.688 4.214 1.00 0.00 H new ATOM 0 HG2 MET A 57 -2.124 -12.840 4.493 1.00 0.00 H new ATOM 0 HG3 MET A 57 -1.785 -12.568 6.191 1.00 0.00 H new ATOM 0 HE1 MET A 57 -5.070 -10.780 3.952 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.614 -10.882 2.934 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.186 -12.319 3.814 1.00 0.00 H new ATOM 828 N LYS A 58 1.708 -11.580 2.357 1.00 0.00 N ATOM 829 CA LYS A 58 2.861 -10.936 1.739 1.00 0.00 C ATOM 830 C LYS A 58 2.575 -9.465 1.454 1.00 0.00 C ATOM 831 O LYS A 58 1.428 -9.079 1.235 1.00 0.00 O ATOM 832 CB LYS A 58 3.238 -11.655 0.442 1.00 0.00 C ATOM 833 CG LYS A 58 3.546 -13.130 0.631 1.00 0.00 C ATOM 834 CD LYS A 58 4.814 -13.336 1.442 1.00 0.00 C ATOM 835 CE LYS A 58 6.059 -13.114 0.596 1.00 0.00 C ATOM 836 NZ LYS A 58 6.361 -11.666 0.424 1.00 0.00 N ATOM 0 H LYS A 58 0.921 -11.729 1.726 1.00 0.00 H new ATOM 0 HA LYS A 58 3.697 -10.996 2.436 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.420 -11.552 -0.271 1.00 0.00 H new ATOM 0 HB3 LYS A 58 4.107 -11.164 0.004 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.709 -13.616 1.133 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.654 -13.608 -0.343 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.821 -12.650 2.289 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.826 -14.346 1.851 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.910 -13.609 1.064 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.921 -13.575 -0.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.385 -11.511 0.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.053 -11.357 -0.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 5.856 -11.118 1.149 1.00 0.00 H new ATOM 850 N GLU A 59 3.626 -8.651 1.456 1.00 0.00 N ATOM 851 CA GLU A 59 3.486 -7.223 1.196 1.00 0.00 C ATOM 852 C GLU A 59 3.622 -6.925 -0.294 1.00 0.00 C ATOM 853 O GLU A 59 4.519 -7.440 -0.962 1.00 0.00 O ATOM 854 CB GLU A 59 4.535 -6.434 1.983 1.00 0.00 C ATOM 855 CG GLU A 59 4.387 -4.927 1.852 1.00 0.00 C ATOM 856 CD GLU A 59 5.558 -4.172 2.450 1.00 0.00 C ATOM 857 OE1 GLU A 59 6.128 -4.657 3.450 1.00 0.00 O ATOM 858 OE2 GLU A 59 5.905 -3.097 1.918 1.00 0.00 O ATOM 0 H GLU A 59 4.583 -8.956 1.635 1.00 0.00 H new ATOM 0 HA GLU A 59 2.492 -6.916 1.521 1.00 0.00 H new ATOM 0 HB2 GLU A 59 4.468 -6.707 3.036 1.00 0.00 H new ATOM 0 HB3 GLU A 59 5.528 -6.724 1.641 1.00 0.00 H new ATOM 0 HG2 GLU A 59 4.291 -4.665 0.798 1.00 0.00 H new ATOM 0 HG3 GLU A 59 3.467 -4.612 2.344 1.00 0.00 H new