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 14 CYS SG : rot 142:sc= 0.983 USER MOD Set 1.2: A 17 CYS SG : rot -128:sc= 0.182 USER MOD Set 1.3: A 38 CYS SG : rot -49:sc= 0.886 USER MOD Set 1.4: A 41 CYS SG : rot 138:sc= -0.191 USER MOD Set 1.5: A 46 HIS :FLIP no HD1:sc= -1.23 F(o=-0.16,f=0.63) USER MOD Set 2.1: A 29 CYS SG : rot -153:sc= -1.22! USER MOD Set 2.2: A 32 CYS SG : rot 46:sc= 0.472! USER MOD Set 2.3: A 51 HIS :FLIP no HD1:sc= -6.49 F(o=-9.3!,f=-7.3) USER MOD Set 2.4: A 55 HIS : no HE2:sc= -0.0888 X(o=-7.3,f=-7.7) 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 K(o=0,f=-1.2) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 HIS : no HD1:sc= -0.0434 X(o=-0.043,f=-0.052) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 TYR OH : rot 15:sc= -0.523 USER MOD Single : A 36 GLN : amide:sc= -0.144 K(o=-0.14,f=-2.2!) USER MOD Single : A 39 GLN : amide:sc=-0.00585 X(o=-0.0059,f=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0.0292 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= 0.121 K(o=0.12,f=-1.1) USER MOD Single : A 54 GLN : amide:sc= -0.0412 K(o=-0.041,f=-1.4!) USER MOD Single : A 56 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 57 MET CE :methyl -149:sc= -4.82! (180deg=-9.16!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 164 N CYS A 14 -9.521 -1.057 1.805 1.00 0.00 N ATOM 165 CA CYS A 14 -9.275 -2.437 2.207 1.00 0.00 C ATOM 166 C CYS A 14 -10.437 -3.338 1.798 1.00 0.00 C ATOM 167 O CYS A 14 -11.434 -2.871 1.247 1.00 0.00 O ATOM 168 CB CYS A 14 -9.061 -2.518 3.720 1.00 0.00 C ATOM 169 SG CYS A 14 -8.008 -3.908 4.248 1.00 0.00 S ATOM 0 HA CYS A 14 -8.374 -2.782 1.700 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.613 -1.586 4.063 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.031 -2.605 4.209 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.241 -3.525 5.225 1.00 0.00 H new ATOM 174 N SER A 15 -10.300 -4.631 2.070 1.00 0.00 N ATOM 175 CA SER A 15 -11.335 -5.599 1.727 1.00 0.00 C ATOM 176 C SER A 15 -12.182 -5.944 2.949 1.00 0.00 C ATOM 177 O SER A 15 -13.374 -6.230 2.830 1.00 0.00 O ATOM 178 CB SER A 15 -10.705 -6.870 1.154 1.00 0.00 C ATOM 179 OG SER A 15 -11.678 -7.886 0.977 1.00 0.00 O ATOM 0 H SER A 15 -9.482 -5.033 2.527 1.00 0.00 H new ATOM 0 HA SER A 15 -11.982 -5.151 0.973 1.00 0.00 H new ATOM 0 HB2 SER A 15 -10.231 -6.646 0.199 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.921 -7.225 1.823 1.00 0.00 H new ATOM 0 HG SER A 15 -11.251 -8.687 0.608 1.00 0.00 H new ATOM 185 N TYR A 16 -11.558 -5.914 4.121 1.00 0.00 N ATOM 186 CA TYR A 16 -12.253 -6.226 5.364 1.00 0.00 C ATOM 187 C TYR A 16 -12.705 -4.951 6.070 1.00 0.00 C ATOM 188 O TYR A 16 -13.901 -4.686 6.193 1.00 0.00 O ATOM 189 CB TYR A 16 -11.347 -7.040 6.289 1.00 0.00 C ATOM 190 CG TYR A 16 -12.039 -7.524 7.543 1.00 0.00 C ATOM 191 CD1 TYR A 16 -12.356 -6.642 8.569 1.00 0.00 C ATOM 192 CD2 TYR A 16 -12.377 -8.862 7.702 1.00 0.00 C ATOM 193 CE1 TYR A 16 -12.987 -7.080 9.717 1.00 0.00 C ATOM 194 CE2 TYR A 16 -13.010 -9.308 8.846 1.00 0.00 C ATOM 195 CZ TYR A 16 -13.312 -8.414 9.851 1.00 0.00 C ATOM 196 OH TYR A 16 -13.943 -8.853 10.992 1.00 0.00 O ATOM 0 H TYR A 16 -10.573 -5.677 4.236 1.00 0.00 H new ATOM 0 HA TYR A 16 -13.136 -6.817 5.119 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -10.962 -7.900 5.742 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.488 -6.431 6.570 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.105 -5.597 8.467 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -12.141 -9.566 6.918 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -13.225 -6.382 10.506 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -13.267 -10.352 8.952 1.00 0.00 H new ATOM 0 HH TYR A 16 -14.102 -9.818 10.927 1.00 0.00 H new ATOM 206 N CYS A 17 -11.739 -4.164 6.532 1.00 0.00 N ATOM 207 CA CYS A 17 -12.034 -2.917 7.226 1.00 0.00 C ATOM 208 C CYS A 17 -12.356 -1.805 6.232 1.00 0.00 C ATOM 209 O CYS A 17 -12.487 -0.639 6.608 1.00 0.00 O ATOM 210 CB CYS A 17 -10.850 -2.504 8.104 1.00 0.00 C ATOM 211 SG CYS A 17 -9.420 -1.867 7.172 1.00 0.00 S ATOM 0 H CYS A 17 -10.744 -4.369 6.438 1.00 0.00 H new ATOM 0 HA CYS A 17 -12.907 -3.080 7.858 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.182 -1.740 8.807 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.532 -3.363 8.694 1.00 0.00 H new ATOM 0 HG CYS A 17 -8.347 -2.506 7.534 1.00 0.00 H new ATOM 331 N ARG A 26 -0.574 -2.815 1.983 1.00 0.00 N ATOM 332 CA ARG A 26 -1.206 -3.838 1.159 1.00 0.00 C ATOM 333 C ARG A 26 -0.575 -5.205 1.409 1.00 0.00 C ATOM 334 O ARG A 26 0.554 -5.464 0.993 1.00 0.00 O ATOM 335 CB ARG A 26 -1.089 -3.475 -0.322 1.00 0.00 C ATOM 336 CG ARG A 26 -1.751 -2.154 -0.679 1.00 0.00 C ATOM 337 CD ARG A 26 -1.898 -1.993 -2.184 1.00 0.00 C ATOM 338 NE ARG A 26 -1.949 -0.589 -2.582 1.00 0.00 N ATOM 339 CZ ARG A 26 -2.697 -0.135 -3.582 1.00 0.00 C ATOM 340 NH1 ARG A 26 -3.453 -0.970 -4.281 1.00 0.00 N ATOM 341 NH2 ARG A 26 -2.690 1.157 -3.884 1.00 0.00 N ATOM 0 HA ARG A 26 -2.260 -3.888 1.432 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.034 -3.428 -0.594 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.537 -4.269 -0.919 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.733 -2.099 -0.209 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.160 -1.330 -0.280 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.062 -2.481 -2.684 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.806 -2.497 -2.515 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.379 0.080 -2.064 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.462 -1.964 -4.052 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.026 -0.619 -5.048 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.110 1.803 -3.348 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.265 1.504 -4.652 1.00 0.00 H new ATOM 355 N TYR A 27 -1.311 -6.075 2.092 1.00 0.00 N ATOM 356 CA TYR A 27 -0.823 -7.413 2.401 1.00 0.00 C ATOM 357 C TYR A 27 -1.795 -8.477 1.900 1.00 0.00 C ATOM 358 O TYR A 27 -2.871 -8.666 2.466 1.00 0.00 O ATOM 359 CB TYR A 27 -0.613 -7.568 3.908 1.00 0.00 C ATOM 360 CG TYR A 27 0.266 -6.495 4.510 1.00 0.00 C ATOM 361 CD1 TYR A 27 1.646 -6.649 4.563 1.00 0.00 C ATOM 362 CD2 TYR A 27 -0.282 -5.327 5.026 1.00 0.00 C ATOM 363 CE1 TYR A 27 2.454 -5.672 5.113 1.00 0.00 C ATOM 364 CE2 TYR A 27 0.517 -4.345 5.576 1.00 0.00 C ATOM 365 CZ TYR A 27 1.885 -4.522 5.618 1.00 0.00 C ATOM 366 OH TYR A 27 2.685 -3.545 6.166 1.00 0.00 O ATOM 0 H TYR A 27 -2.248 -5.877 2.442 1.00 0.00 H new ATOM 0 HA TYR A 27 0.131 -7.550 1.892 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.583 -7.553 4.405 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.169 -8.543 4.106 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.095 -7.548 4.167 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.352 -5.185 4.996 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.525 -5.808 5.147 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.074 -3.443 5.971 1.00 0.00 H new ATOM 0 HH TYR A 27 2.127 -2.800 6.474 1.00 0.00 H new ATOM 376 N ARG A 28 -1.407 -9.169 0.834 1.00 0.00 N ATOM 377 CA ARG A 28 -2.243 -10.214 0.255 1.00 0.00 C ATOM 378 C ARG A 28 -1.784 -11.594 0.714 1.00 0.00 C ATOM 379 O ARG A 28 -0.607 -11.939 0.601 1.00 0.00 O ATOM 380 CB ARG A 28 -2.210 -10.135 -1.272 1.00 0.00 C ATOM 381 CG ARG A 28 -3.197 -11.070 -1.952 1.00 0.00 C ATOM 382 CD ARG A 28 -3.188 -10.887 -3.462 1.00 0.00 C ATOM 383 NE ARG A 28 -4.357 -11.494 -4.093 1.00 0.00 N ATOM 384 CZ ARG A 28 -4.520 -11.581 -5.408 1.00 0.00 C ATOM 385 NH1 ARG A 28 -3.593 -11.104 -6.227 1.00 0.00 N ATOM 386 NH2 ARG A 28 -5.611 -12.148 -5.907 1.00 0.00 N ATOM 0 H ARG A 28 -0.519 -9.025 0.354 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.266 -10.058 0.598 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.422 -9.111 -1.579 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.203 -10.369 -1.618 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.949 -12.103 -1.708 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.200 -10.884 -1.568 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.160 -9.823 -3.698 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.282 -11.330 -3.876 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.088 -11.872 -3.491 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.752 -10.669 -5.847 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.721 -11.172 -7.237 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.326 -12.518 -5.280 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.735 -12.214 -6.917 1.00 0.00 H new ATOM 400 N CYS A 29 -2.720 -12.381 1.234 1.00 0.00 N ATOM 401 CA CYS A 29 -2.413 -13.724 1.712 1.00 0.00 C ATOM 402 C CYS A 29 -1.511 -14.459 0.725 1.00 0.00 C ATOM 403 O CYS A 29 -1.425 -14.089 -0.446 1.00 0.00 O ATOM 404 CB CYS A 29 -3.703 -14.517 1.930 1.00 0.00 C ATOM 405 SG CYS A 29 -3.437 -16.280 2.304 1.00 0.00 S ATOM 0 H CYS A 29 -3.699 -12.111 1.335 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.885 -13.634 2.661 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.262 -14.063 2.748 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.323 -14.435 1.037 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.477 -16.965 1.930 1.00 0.00 H new ATOM 410 N GLN A 30 -0.843 -15.502 1.206 1.00 0.00 N ATOM 411 CA GLN A 30 0.053 -16.289 0.367 1.00 0.00 C ATOM 412 C GLN A 30 -0.736 -17.129 -0.633 1.00 0.00 C ATOM 413 O GLN A 30 -0.759 -16.830 -1.826 1.00 0.00 O ATOM 414 CB GLN A 30 0.932 -17.195 1.231 1.00 0.00 C ATOM 415 CG GLN A 30 2.196 -16.517 1.733 1.00 0.00 C ATOM 416 CD GLN A 30 3.344 -17.489 1.923 1.00 0.00 C ATOM 417 OE1 GLN A 30 3.504 -18.076 2.993 1.00 0.00 O ATOM 418 NE2 GLN A 30 4.150 -17.664 0.882 1.00 0.00 N ATOM 0 H GLN A 30 -0.905 -15.822 2.173 1.00 0.00 H new ATOM 0 HA GLN A 30 0.690 -15.600 -0.187 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.352 -17.542 2.086 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.208 -18.077 0.654 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.494 -15.743 1.026 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.985 -16.020 2.680 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.979 -17.156 0.014 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.939 -18.306 0.951 1.00 0.00 H new ATOM 427 N GLN A 31 -1.381 -18.180 -0.136 1.00 0.00 N ATOM 428 CA GLN A 31 -2.170 -19.063 -0.986 1.00 0.00 C ATOM 429 C GLN A 31 -3.662 -18.871 -0.735 1.00 0.00 C ATOM 430 O GLN A 31 -4.196 -19.328 0.277 1.00 0.00 O ATOM 431 CB GLN A 31 -1.783 -20.522 -0.740 1.00 0.00 C ATOM 432 CG GLN A 31 -2.128 -21.446 -1.897 1.00 0.00 C ATOM 433 CD GLN A 31 -1.955 -22.911 -1.545 1.00 0.00 C ATOM 434 OE1 GLN A 31 -2.663 -23.443 -0.690 1.00 0.00 O ATOM 435 NE2 GLN A 31 -1.011 -23.571 -2.205 1.00 0.00 N ATOM 0 H GLN A 31 -1.372 -18.440 0.850 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.960 -18.809 -2.025 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.711 -20.578 -0.548 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.286 -20.876 0.160 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -3.159 -21.269 -2.203 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.496 -21.204 -2.751 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -0.447 -23.090 -2.906 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.849 -24.559 -2.011 1.00 0.00 H new ATOM 444 N CYS A 32 -4.331 -18.192 -1.661 1.00 0.00 N ATOM 445 CA CYS A 32 -5.761 -17.938 -1.540 1.00 0.00 C ATOM 446 C CYS A 32 -6.297 -17.243 -2.788 1.00 0.00 C ATOM 447 O CYS A 32 -5.565 -16.538 -3.483 1.00 0.00 O ATOM 448 CB CYS A 32 -6.046 -17.083 -0.304 1.00 0.00 C ATOM 449 SG CYS A 32 -6.423 -18.046 1.196 1.00 0.00 S ATOM 0 H CYS A 32 -3.905 -17.808 -2.504 1.00 0.00 H new ATOM 0 HA CYS A 32 -6.267 -18.897 -1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.182 -16.448 -0.108 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.885 -16.422 -0.519 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.558 -19.008 1.323 1.00 0.00 H new ATOM 454 N HIS A 33 -7.581 -17.446 -3.067 1.00 0.00 N ATOM 455 CA HIS A 33 -8.217 -16.838 -4.230 1.00 0.00 C ATOM 456 C HIS A 33 -8.153 -15.316 -4.151 1.00 0.00 C ATOM 457 O HIS A 33 -7.380 -14.679 -4.864 1.00 0.00 O ATOM 458 CB HIS A 33 -9.672 -17.295 -4.340 1.00 0.00 C ATOM 459 CG HIS A 33 -9.837 -18.783 -4.300 1.00 0.00 C ATOM 460 ND1 HIS A 33 -10.680 -19.423 -3.417 1.00 0.00 N ATOM 461 CD2 HIS A 33 -9.263 -19.757 -5.044 1.00 0.00 C ATOM 462 CE1 HIS A 33 -10.616 -20.727 -3.617 1.00 0.00 C ATOM 463 NE2 HIS A 33 -9.764 -20.956 -4.599 1.00 0.00 N ATOM 0 H HIS A 33 -8.201 -18.027 -2.503 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.675 -17.161 -5.119 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -10.246 -16.852 -3.526 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -10.094 -16.916 -5.271 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -8.545 -19.618 -5.839 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -11.167 -21.478 -3.070 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -9.518 -21.875 -4.968 1.00 0.00 H new ATOM 471 N ASN A 34 -8.973 -14.739 -3.278 1.00 0.00 N ATOM 472 CA ASN A 34 -9.011 -13.291 -3.106 1.00 0.00 C ATOM 473 C ASN A 34 -9.028 -12.919 -1.627 1.00 0.00 C ATOM 474 O ASN A 34 -10.091 -12.742 -1.032 1.00 0.00 O ATOM 475 CB ASN A 34 -10.240 -12.706 -3.804 1.00 0.00 C ATOM 476 CG ASN A 34 -10.064 -12.618 -5.308 1.00 0.00 C ATOM 477 OD1 ASN A 34 -10.577 -13.452 -6.054 1.00 0.00 O ATOM 478 ND2 ASN A 34 -9.334 -11.605 -5.760 1.00 0.00 N ATOM 0 H ASN A 34 -9.620 -15.252 -2.679 1.00 0.00 H new ATOM 0 HA ASN A 34 -8.111 -12.873 -3.557 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -11.110 -13.322 -3.578 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.442 -11.712 -3.406 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.180 -11.495 -6.762 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -8.928 -10.937 -5.105 1.00 0.00 H new ATOM 485 N TYR A 35 -7.842 -12.802 -1.038 1.00 0.00 N ATOM 486 CA TYR A 35 -7.720 -12.453 0.372 1.00 0.00 C ATOM 487 C TYR A 35 -6.671 -11.364 0.575 1.00 0.00 C ATOM 488 O TYR A 35 -5.470 -11.632 0.545 1.00 0.00 O ATOM 489 CB TYR A 35 -7.354 -13.689 1.195 1.00 0.00 C ATOM 490 CG TYR A 35 -7.893 -13.658 2.607 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.250 -13.824 2.858 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.046 -13.465 3.691 1.00 0.00 C ATOM 493 CE1 TYR A 35 -9.747 -13.795 4.146 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.534 -13.436 4.983 1.00 0.00 C ATOM 495 CZ TYR A 35 -8.885 -13.602 5.206 1.00 0.00 C ATOM 496 OH TYR A 35 -9.376 -13.574 6.491 1.00 0.00 O ATOM 0 H TYR A 35 -6.952 -12.944 -1.516 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.683 -12.072 0.710 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.734 -14.577 0.690 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.269 -13.782 1.231 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -9.928 -13.978 2.031 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -5.987 -13.335 3.521 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -10.805 -13.923 4.323 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -6.861 -13.284 5.814 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.287 -13.936 6.501 1.00 0.00 H new ATOM 506 N GLN A 36 -7.135 -10.136 0.781 1.00 0.00 N ATOM 507 CA GLN A 36 -6.238 -9.006 0.988 1.00 0.00 C ATOM 508 C GLN A 36 -6.539 -8.307 2.310 1.00 0.00 C ATOM 509 O GLN A 36 -7.700 -8.112 2.671 1.00 0.00 O ATOM 510 CB GLN A 36 -6.360 -8.011 -0.167 1.00 0.00 C ATOM 511 CG GLN A 36 -5.627 -8.446 -1.425 1.00 0.00 C ATOM 512 CD GLN A 36 -6.227 -7.855 -2.685 1.00 0.00 C ATOM 513 OE1 GLN A 36 -7.394 -7.461 -2.705 1.00 0.00 O ATOM 514 NE2 GLN A 36 -5.431 -7.789 -3.746 1.00 0.00 N ATOM 0 H GLN A 36 -8.127 -9.898 0.809 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.217 -9.387 1.023 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.415 -7.868 -0.402 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -5.971 -7.045 0.154 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.581 -8.149 -1.352 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.646 -9.534 -1.494 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.471 -8.127 -3.685 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -5.780 -7.400 -4.622 1.00 0.00 H new ATOM 523 N LEU A 37 -5.486 -7.933 3.029 1.00 0.00 N ATOM 524 CA LEU A 37 -5.637 -7.256 4.312 1.00 0.00 C ATOM 525 C LEU A 37 -4.582 -6.167 4.482 1.00 0.00 C ATOM 526 O LEU A 37 -3.532 -6.200 3.839 1.00 0.00 O ATOM 527 CB LEU A 37 -5.535 -8.264 5.458 1.00 0.00 C ATOM 528 CG LEU A 37 -6.450 -9.485 5.362 1.00 0.00 C ATOM 529 CD1 LEU A 37 -6.023 -10.552 6.358 1.00 0.00 C ATOM 530 CD2 LEU A 37 -7.899 -9.085 5.595 1.00 0.00 C ATOM 0 H LEU A 37 -4.519 -8.087 2.745 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.621 -6.788 4.334 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.504 -8.612 5.518 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.752 -7.745 6.392 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.365 -9.900 4.358 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -6.686 -11.413 6.275 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -4.999 -10.860 6.145 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.077 -10.148 7.369 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.536 -9.967 5.523 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.000 -8.645 6.587 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.201 -8.357 4.842 1.00 0.00 H new ATOM 542 N CYS A 38 -4.867 -5.204 5.352 1.00 0.00 N ATOM 543 CA CYS A 38 -3.943 -4.106 5.608 1.00 0.00 C ATOM 544 C CYS A 38 -3.251 -4.281 6.956 1.00 0.00 C ATOM 545 O CYS A 38 -3.673 -5.091 7.781 1.00 0.00 O ATOM 546 CB CYS A 38 -4.686 -2.769 5.573 1.00 0.00 C ATOM 547 SG CYS A 38 -5.832 -2.518 6.967 1.00 0.00 S ATOM 0 H CYS A 38 -5.731 -5.162 5.892 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.183 -4.113 4.826 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.956 -1.960 5.567 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.245 -2.701 4.640 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.590 -3.566 7.099 1.00 0.00 H new ATOM 552 N GLN A 39 -2.186 -3.516 7.172 1.00 0.00 N ATOM 553 CA GLN A 39 -1.435 -3.587 8.420 1.00 0.00 C ATOM 554 C GLN A 39 -2.364 -3.847 9.601 1.00 0.00 C ATOM 555 O GLN A 39 -2.145 -4.771 10.384 1.00 0.00 O ATOM 556 CB GLN A 39 -0.655 -2.291 8.645 1.00 0.00 C ATOM 557 CG GLN A 39 0.567 -2.462 9.532 1.00 0.00 C ATOM 558 CD GLN A 39 1.339 -1.170 9.719 1.00 0.00 C ATOM 559 OE1 GLN A 39 1.494 -0.683 10.839 1.00 0.00 O ATOM 560 NE2 GLN A 39 1.827 -0.608 8.620 1.00 0.00 N ATOM 0 H GLN A 39 -1.824 -2.840 6.499 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.733 -4.417 8.345 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.340 -1.894 7.680 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.318 -1.551 9.093 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.254 -2.838 10.506 1.00 0.00 H new ATOM 0 HG3 GLN A 39 1.225 -3.214 9.096 1.00 0.00 H new ATOM 0 HE21 GLN A 39 1.674 -1.047 7.712 1.00 0.00 H new ATOM 0 HE22 GLN A 39 2.355 0.263 8.684 1.00 0.00 H new ATOM 569 N ASP A 40 -3.402 -3.027 9.722 1.00 0.00 N ATOM 570 CA ASP A 40 -4.366 -3.168 10.807 1.00 0.00 C ATOM 571 C ASP A 40 -4.993 -4.559 10.799 1.00 0.00 C ATOM 572 O ASP A 40 -4.793 -5.347 11.723 1.00 0.00 O ATOM 573 CB ASP A 40 -5.457 -2.102 10.691 1.00 0.00 C ATOM 574 CG ASP A 40 -6.027 -1.708 12.039 1.00 0.00 C ATOM 575 OD1 ASP A 40 -6.343 -2.615 12.837 1.00 0.00 O ATOM 576 OD2 ASP A 40 -6.158 -0.493 12.296 1.00 0.00 O ATOM 0 H ASP A 40 -3.598 -2.257 9.082 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.837 -3.033 11.750 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.047 -1.219 10.201 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.260 -2.476 10.055 1.00 0.00 H new ATOM 581 N CYS A 41 -5.754 -4.853 9.750 1.00 0.00 N ATOM 582 CA CYS A 41 -6.413 -6.147 9.621 1.00 0.00 C ATOM 583 C CYS A 41 -5.474 -7.278 10.030 1.00 0.00 C ATOM 584 O CYS A 41 -5.849 -8.164 10.798 1.00 0.00 O ATOM 585 CB CYS A 41 -6.889 -6.360 8.182 1.00 0.00 C ATOM 586 SG CYS A 41 -8.330 -5.347 7.719 1.00 0.00 S ATOM 0 H CYS A 41 -5.930 -4.212 8.976 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.276 -6.155 10.287 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.067 -6.136 7.502 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.139 -7.412 8.045 1.00 0.00 H new ATOM 0 HG CYS A 41 -8.163 -4.878 6.518 1.00 0.00 H new ATOM 591 N PHE A 42 -4.251 -7.241 9.512 1.00 0.00 N ATOM 592 CA PHE A 42 -3.258 -8.263 9.822 1.00 0.00 C ATOM 593 C PHE A 42 -2.938 -8.276 11.314 1.00 0.00 C ATOM 594 O PHE A 42 -2.952 -9.327 11.954 1.00 0.00 O ATOM 595 CB PHE A 42 -1.979 -8.023 9.017 1.00 0.00 C ATOM 596 CG PHE A 42 -1.021 -9.179 9.054 1.00 0.00 C ATOM 597 CD1 PHE A 42 -1.437 -10.452 8.701 1.00 0.00 C ATOM 598 CD2 PHE A 42 0.296 -8.992 9.442 1.00 0.00 C ATOM 599 CE1 PHE A 42 -0.558 -11.518 8.735 1.00 0.00 C ATOM 600 CE2 PHE A 42 1.180 -10.054 9.478 1.00 0.00 C ATOM 601 CZ PHE A 42 0.753 -11.319 9.123 1.00 0.00 C ATOM 0 H PHE A 42 -3.924 -6.514 8.876 1.00 0.00 H new ATOM 0 HA PHE A 42 -3.674 -9.233 9.549 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.245 -7.815 7.981 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.479 -7.134 9.402 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.460 -10.614 8.396 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.636 -8.005 9.719 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -0.896 -12.506 8.458 1.00 0.00 H new ATOM 0 HE2 PHE A 42 2.204 -9.895 9.783 1.00 0.00 H new ATOM 0 HZ PHE A 42 1.442 -12.150 9.149 1.00 0.00 H new ATOM 611 N TRP A 43 -2.650 -7.100 11.861 1.00 0.00 N ATOM 612 CA TRP A 43 -2.326 -6.975 13.277 1.00 0.00 C ATOM 613 C TRP A 43 -3.417 -7.598 14.142 1.00 0.00 C ATOM 614 O TRP A 43 -3.129 -8.334 15.086 1.00 0.00 O ATOM 615 CB TRP A 43 -2.140 -5.504 13.651 1.00 0.00 C ATOM 616 CG TRP A 43 -0.741 -5.010 13.439 1.00 0.00 C ATOM 617 CD1 TRP A 43 0.066 -5.268 12.368 1.00 0.00 C ATOM 618 CD2 TRP A 43 0.016 -4.174 14.322 1.00 0.00 C ATOM 619 NE1 TRP A 43 1.279 -4.644 12.532 1.00 0.00 N ATOM 620 CE2 TRP A 43 1.273 -3.965 13.722 1.00 0.00 C ATOM 621 CE3 TRP A 43 -0.247 -3.580 15.559 1.00 0.00 C ATOM 622 CZ2 TRP A 43 2.263 -3.189 14.319 1.00 0.00 C ATOM 623 CZ3 TRP A 43 0.737 -2.810 16.150 1.00 0.00 C ATOM 624 CH2 TRP A 43 1.979 -2.619 15.530 1.00 0.00 C ATOM 0 H TRP A 43 -2.634 -6.220 11.345 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.394 -7.510 13.459 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.826 -4.897 13.060 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.412 -5.365 14.697 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.209 -5.874 11.517 1.00 0.00 H new ATOM 0 HE1 TRP A 43 2.058 -4.680 11.874 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.202 -3.720 16.044 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.221 -3.042 13.843 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.545 -2.347 17.107 1.00 0.00 H new ATOM 0 HH2 TRP A 43 2.726 -2.010 16.017 1.00 0.00 H new ATOM 635 N ARG A 44 -4.669 -7.298 13.814 1.00 0.00 N ATOM 636 CA ARG A 44 -5.803 -7.828 14.563 1.00 0.00 C ATOM 637 C ARG A 44 -5.953 -9.329 14.330 1.00 0.00 C ATOM 638 O ARG A 44 -6.301 -10.076 15.243 1.00 0.00 O ATOM 639 CB ARG A 44 -7.090 -7.107 14.158 1.00 0.00 C ATOM 640 CG ARG A 44 -7.051 -5.607 14.404 1.00 0.00 C ATOM 641 CD ARG A 44 -8.450 -5.013 14.444 1.00 0.00 C ATOM 642 NE ARG A 44 -8.423 -3.557 14.558 1.00 0.00 N ATOM 643 CZ ARG A 44 -9.516 -2.804 14.611 1.00 0.00 C ATOM 644 NH1 ARG A 44 -10.716 -3.366 14.560 1.00 0.00 N ATOM 645 NH2 ARG A 44 -9.410 -1.485 14.715 1.00 0.00 N ATOM 0 H ARG A 44 -4.924 -6.691 13.035 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.618 -7.659 15.624 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.281 -7.288 13.100 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -7.926 -7.536 14.711 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.542 -5.405 15.346 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.471 -5.123 13.618 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.990 -5.296 13.540 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -8.998 -5.433 15.288 1.00 0.00 H new ATOM 0 HE ARG A 44 -7.515 -3.093 14.599 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -10.802 -4.379 14.480 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -11.553 -2.785 14.601 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -8.489 -1.049 14.754 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -10.250 -0.907 14.756 1.00 0.00 H new ATOM 659 N GLY A 45 -5.690 -9.762 13.101 1.00 0.00 N ATOM 660 CA GLY A 45 -5.802 -11.171 12.771 1.00 0.00 C ATOM 661 C GLY A 45 -7.174 -11.533 12.238 1.00 0.00 C ATOM 662 O GLY A 45 -8.142 -11.611 12.996 1.00 0.00 O ATOM 0 H GLY A 45 -5.401 -9.162 12.328 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.047 -11.428 12.028 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.591 -11.767 13.659 1.00 0.00 H new ATOM 666 N HIS A 46 -7.260 -11.755 10.930 1.00 0.00 N ATOM 667 CA HIS A 46 -8.524 -12.110 10.296 1.00 0.00 C ATOM 668 C HIS A 46 -8.427 -13.473 9.617 1.00 0.00 C ATOM 669 O HIS A 46 -7.360 -13.868 9.147 1.00 0.00 O ATOM 670 CB HIS A 46 -8.924 -11.045 9.275 1.00 0.00 C ATOM 671 CG HIS A 46 -9.220 -9.710 9.886 1.00 0.00 C ATOM 672 ND1 HIS A 46 -9.492 -9.363 11.166 1.00 0.00 N flip ATOM 673 CD2 HIS A 46 -9.262 -8.541 9.156 1.00 0.00 C flip ATOM 674 CE1 HIS A 46 -9.690 -8.005 11.186 1.00 0.00 C flip ATOM 675 NE2 HIS A 46 -9.545 -7.532 9.961 1.00 0.00 N flip ATOM 0 H HIS A 46 -6.469 -11.695 10.289 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.289 -12.164 11.071 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.121 -10.932 8.547 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -9.803 -11.389 8.729 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -9.090 -8.462 8.093 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -9.926 -7.418 12.061 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -9.636 -6.555 9.684 1.00 0.00 H new ATOM 683 N ALA A 47 -9.547 -14.186 9.569 1.00 0.00 N ATOM 684 CA ALA A 47 -9.588 -15.503 8.946 1.00 0.00 C ATOM 685 C ALA A 47 -11.015 -16.038 8.886 1.00 0.00 C ATOM 686 O ALA A 47 -11.958 -15.366 9.300 1.00 0.00 O ATOM 687 CB ALA A 47 -8.690 -16.472 9.701 1.00 0.00 C ATOM 0 H ALA A 47 -10.438 -13.874 9.954 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.221 -15.406 7.924 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -8.730 -17.452 9.225 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.664 -16.104 9.687 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.031 -16.556 10.733 1.00 0.00 H new ATOM 693 N GLY A 48 -11.165 -17.253 8.367 1.00 0.00 N ATOM 694 CA GLY A 48 -12.481 -17.857 8.261 1.00 0.00 C ATOM 695 C GLY A 48 -12.435 -19.243 7.648 1.00 0.00 C ATOM 696 O GLY A 48 -11.374 -19.716 7.245 1.00 0.00 O ATOM 0 H GLY A 48 -10.399 -17.830 8.018 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -12.931 -17.916 9.252 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.124 -17.217 7.657 1.00 0.00 H new ATOM 700 N GLY A 49 -13.591 -19.896 7.579 1.00 0.00 N ATOM 701 CA GLY A 49 -13.656 -21.230 7.011 1.00 0.00 C ATOM 702 C GLY A 49 -12.759 -21.389 5.800 1.00 0.00 C ATOM 703 O GLY A 49 -12.157 -22.443 5.600 1.00 0.00 O ATOM 0 H GLY A 49 -14.483 -19.525 7.906 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -13.370 -21.959 7.769 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -14.685 -21.451 6.728 1.00 0.00 H new ATOM 707 N SER A 50 -12.671 -20.340 4.989 1.00 0.00 N ATOM 708 CA SER A 50 -11.845 -20.370 3.787 1.00 0.00 C ATOM 709 C SER A 50 -10.384 -20.093 4.126 1.00 0.00 C ATOM 710 O SER A 50 -9.528 -20.969 3.994 1.00 0.00 O ATOM 711 CB SER A 50 -12.348 -19.342 2.772 1.00 0.00 C ATOM 712 OG SER A 50 -12.478 -18.061 3.363 1.00 0.00 O ATOM 0 H SER A 50 -13.161 -19.459 5.142 1.00 0.00 H new ATOM 0 HA SER A 50 -11.917 -21.366 3.351 1.00 0.00 H new ATOM 0 HB2 SER A 50 -11.657 -19.289 1.931 1.00 0.00 H new ATOM 0 HB3 SER A 50 -13.311 -19.661 2.374 1.00 0.00 H new ATOM 0 HG SER A 50 -12.799 -17.422 2.693 1.00 0.00 H new ATOM 718 N HIS A 51 -10.105 -18.869 4.563 1.00 0.00 N ATOM 719 CA HIS A 51 -8.747 -18.476 4.921 1.00 0.00 C ATOM 720 C HIS A 51 -8.381 -18.992 6.310 1.00 0.00 C ATOM 721 O HIS A 51 -9.141 -18.827 7.264 1.00 0.00 O ATOM 722 CB HIS A 51 -8.605 -16.955 4.875 1.00 0.00 C ATOM 723 CG HIS A 51 -7.260 -16.465 5.319 1.00 0.00 C ATOM 724 ND1 HIS A 51 -6.815 -16.085 6.539 1.00 0.00 N flip ATOM 725 CD2 HIS A 51 -6.192 -16.319 4.459 1.00 0.00 C flip ATOM 726 CE1 HIS A 51 -5.498 -15.722 6.396 1.00 0.00 C flip ATOM 727 NE2 HIS A 51 -5.146 -15.873 5.132 1.00 0.00 N flip ATOM 0 H HIS A 51 -10.801 -18.132 4.678 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.064 -18.919 4.196 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -8.790 -16.612 3.857 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.372 -16.507 5.507 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -6.208 -16.535 3.401 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -4.855 -15.370 7.189 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -4.224 -15.678 4.742 1.00 0.00 H new ATOM 735 N SER A 52 -7.213 -19.617 6.415 1.00 0.00 N ATOM 736 CA SER A 52 -6.748 -20.161 7.686 1.00 0.00 C ATOM 737 C SER A 52 -5.793 -19.191 8.375 1.00 0.00 C ATOM 738 O SER A 52 -4.945 -18.574 7.730 1.00 0.00 O ATOM 739 CB SER A 52 -6.055 -21.507 7.466 1.00 0.00 C ATOM 740 OG SER A 52 -5.873 -22.193 8.692 1.00 0.00 O ATOM 0 H SER A 52 -6.571 -19.759 5.635 1.00 0.00 H new ATOM 0 HA SER A 52 -7.616 -20.308 8.329 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.650 -22.119 6.788 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.089 -21.348 6.988 1.00 0.00 H new ATOM 0 HG SER A 52 -5.430 -23.051 8.524 1.00 0.00 H new ATOM 746 N ASN A 53 -5.937 -19.062 9.690 1.00 0.00 N ATOM 747 CA ASN A 53 -5.088 -18.167 10.467 1.00 0.00 C ATOM 748 C ASN A 53 -3.613 -18.494 10.253 1.00 0.00 C ATOM 749 O ASN A 53 -2.741 -17.663 10.503 1.00 0.00 O ATOM 750 CB ASN A 53 -5.433 -18.267 11.955 1.00 0.00 C ATOM 751 CG ASN A 53 -5.534 -19.704 12.430 1.00 0.00 C ATOM 752 OD1 ASN A 53 -6.565 -20.354 12.261 1.00 0.00 O ATOM 753 ND2 ASN A 53 -4.459 -20.206 13.027 1.00 0.00 N ATOM 0 H ASN A 53 -6.633 -19.566 10.239 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.269 -17.148 10.126 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -4.672 -17.747 12.537 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -6.379 -17.758 12.141 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -4.467 -21.168 13.367 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -3.626 -19.630 13.145 1.00 0.00 H new ATOM 760 N GLN A 54 -3.343 -19.710 9.789 1.00 0.00 N ATOM 761 CA GLN A 54 -1.974 -20.146 9.541 1.00 0.00 C ATOM 762 C GLN A 54 -1.508 -19.716 8.154 1.00 0.00 C ATOM 763 O GLN A 54 -0.605 -20.322 7.576 1.00 0.00 O ATOM 764 CB GLN A 54 -1.868 -21.666 9.680 1.00 0.00 C ATOM 765 CG GLN A 54 -0.482 -22.145 10.080 1.00 0.00 C ATOM 766 CD GLN A 54 -0.475 -23.588 10.546 1.00 0.00 C ATOM 767 OE1 GLN A 54 -1.480 -24.097 11.041 1.00 0.00 O ATOM 768 NE2 GLN A 54 0.663 -24.255 10.389 1.00 0.00 N ATOM 0 H GLN A 54 -4.054 -20.410 9.577 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.329 -19.674 10.282 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.589 -22.006 10.423 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -2.144 -22.129 8.733 1.00 0.00 H new ATOM 0 HG2 GLN A 54 0.194 -22.038 9.232 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -0.097 -21.508 10.877 1.00 0.00 H new ATOM 0 HE21 GLN A 54 1.472 -23.793 9.974 1.00 0.00 H new ATOM 0 HE22 GLN A 54 0.728 -25.229 10.684 1.00 0.00 H new ATOM 777 N HIS A 55 -2.130 -18.668 7.625 1.00 0.00 N ATOM 778 CA HIS A 55 -1.779 -18.157 6.305 1.00 0.00 C ATOM 779 C HIS A 55 -1.030 -16.833 6.416 1.00 0.00 C ATOM 780 O HIS A 55 -1.555 -15.856 6.950 1.00 0.00 O ATOM 781 CB HIS A 55 -3.036 -17.975 5.454 1.00 0.00 C ATOM 782 CG HIS A 55 -3.530 -19.246 4.835 1.00 0.00 C ATOM 783 ND1 HIS A 55 -4.445 -19.276 3.804 1.00 0.00 N ATOM 784 CD2 HIS A 55 -3.230 -20.538 5.107 1.00 0.00 C ATOM 785 CE1 HIS A 55 -4.688 -20.530 3.469 1.00 0.00 C ATOM 786 NE2 HIS A 55 -3.962 -21.316 4.244 1.00 0.00 N ATOM 0 H HIS A 55 -2.880 -18.156 8.090 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.126 -18.885 5.824 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -3.826 -17.552 6.074 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -2.829 -17.253 4.664 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -4.868 -18.457 3.368 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -2.543 -20.891 5.862 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -5.365 -20.857 2.694 1.00 0.00 H new ATOM 794 N GLN A 56 0.199 -16.809 5.911 1.00 0.00 N ATOM 795 CA GLN A 56 1.020 -15.604 5.956 1.00 0.00 C ATOM 796 C GLN A 56 0.628 -14.636 4.845 1.00 0.00 C ATOM 797 O GLN A 56 0.320 -15.051 3.727 1.00 0.00 O ATOM 798 CB GLN A 56 2.501 -15.966 5.834 1.00 0.00 C ATOM 799 CG GLN A 56 3.106 -16.494 7.125 1.00 0.00 C ATOM 800 CD GLN A 56 4.548 -16.933 6.957 1.00 0.00 C ATOM 801 OE1 GLN A 56 5.253 -16.460 6.065 1.00 0.00 O ATOM 802 NE2 GLN A 56 4.993 -17.843 7.815 1.00 0.00 N ATOM 0 H GLN A 56 0.648 -17.609 5.466 1.00 0.00 H new ATOM 0 HA GLN A 56 0.850 -15.115 6.915 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.620 -16.717 5.053 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.057 -15.084 5.516 1.00 0.00 H new ATOM 0 HG2 GLN A 56 3.053 -15.720 7.890 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.513 -17.336 7.482 1.00 0.00 H new ATOM 0 HE21 GLN A 56 4.374 -18.208 8.539 1.00 0.00 H new ATOM 0 HE22 GLN A 56 5.954 -18.178 7.751 1.00 0.00 H new ATOM 811 N MET A 57 0.641 -13.345 5.159 1.00 0.00 N ATOM 812 CA MET A 57 0.287 -12.318 4.186 1.00 0.00 C ATOM 813 C MET A 57 1.538 -11.682 3.588 1.00 0.00 C ATOM 814 O MET A 57 2.424 -11.229 4.314 1.00 0.00 O ATOM 815 CB MET A 57 -0.583 -11.243 4.841 1.00 0.00 C ATOM 816 CG MET A 57 -1.701 -11.808 5.702 1.00 0.00 C ATOM 817 SD MET A 57 -3.005 -12.583 4.727 1.00 0.00 S ATOM 818 CE MET A 57 -3.856 -11.140 4.092 1.00 0.00 C ATOM 0 H MET A 57 0.893 -12.985 6.080 1.00 0.00 H new ATOM 0 HA MET A 57 -0.277 -12.792 3.383 1.00 0.00 H new ATOM 0 HB2 MET A 57 0.048 -10.601 5.455 1.00 0.00 H new ATOM 0 HB3 MET A 57 -1.017 -10.614 4.063 1.00 0.00 H new ATOM 0 HG2 MET A 57 -1.286 -12.541 6.394 1.00 0.00 H new ATOM 0 HG3 MET A 57 -2.130 -11.007 6.304 1.00 0.00 H new ATOM 0 HE1 MET A 57 -4.914 -11.369 3.962 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.747 -10.315 4.795 1.00 0.00 H new ATOM 0 HE3 MET A 57 -3.426 -10.857 3.131 1.00 0.00 H new ATOM 828 N LYS A 58 1.604 -11.652 2.262 1.00 0.00 N ATOM 829 CA LYS A 58 2.746 -11.070 1.566 1.00 0.00 C ATOM 830 C LYS A 58 2.444 -9.642 1.123 1.00 0.00 C ATOM 831 O LYS A 58 1.430 -9.386 0.475 1.00 0.00 O ATOM 832 CB LYS A 58 3.118 -11.924 0.351 1.00 0.00 C ATOM 833 CG LYS A 58 4.607 -11.940 0.052 1.00 0.00 C ATOM 834 CD LYS A 58 5.319 -13.036 0.827 1.00 0.00 C ATOM 835 CE LYS A 58 5.822 -12.532 2.171 1.00 0.00 C ATOM 836 NZ LYS A 58 6.746 -13.504 2.817 1.00 0.00 N ATOM 0 H LYS A 58 0.880 -12.024 1.647 1.00 0.00 H new ATOM 0 HA LYS A 58 3.588 -11.046 2.258 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.778 -12.946 0.518 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.584 -11.550 -0.523 1.00 0.00 H new ATOM 0 HG2 LYS A 58 4.763 -12.088 -1.017 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.041 -10.973 0.306 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.639 -13.873 0.983 1.00 0.00 H new ATOM 0 HD3 LYS A 58 6.158 -13.411 0.241 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.335 -11.580 2.033 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.974 -12.345 2.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.067 -13.124 3.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.250 -14.405 2.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.568 -13.664 2.201 1.00 0.00 H new ATOM 850 N GLU A 59 3.331 -8.717 1.476 1.00 0.00 N ATOM 851 CA GLU A 59 3.158 -7.316 1.113 1.00 0.00 C ATOM 852 C GLU A 59 3.405 -7.105 -0.378 1.00 0.00 C ATOM 853 O GLU A 59 4.301 -7.713 -0.962 1.00 0.00 O ATOM 854 CB GLU A 59 4.107 -6.434 1.928 1.00 0.00 C ATOM 855 CG GLU A 59 5.576 -6.735 1.685 1.00 0.00 C ATOM 856 CD GLU A 59 6.491 -5.664 2.247 1.00 0.00 C ATOM 857 OE1 GLU A 59 6.385 -5.366 3.455 1.00 0.00 O ATOM 858 OE2 GLU A 59 7.314 -5.124 1.477 1.00 0.00 O ATOM 0 H GLU A 59 4.176 -8.913 2.013 1.00 0.00 H new ATOM 0 HA GLU A 59 2.129 -7.034 1.336 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.914 -5.388 1.688 1.00 0.00 H new ATOM 0 HB3 GLU A 59 3.889 -6.563 2.988 1.00 0.00 H new ATOM 0 HG2 GLU A 59 5.826 -7.695 2.137 1.00 0.00 H new ATOM 0 HG3 GLU A 59 5.751 -6.832 0.613 1.00 0.00 H new