USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 269 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 CYS SG : rot -151:sc= -2.02 USER MOD Set 1.2: A 32 CYS SG : rot 47:sc= 0.775! USER MOD Set 1.3: A 51 HIS : no HE2:sc= -13.1! C(o=-16!,f=-14!) USER MOD Set 1.4: A 55 HIS : no HE2:sc= -1.23 K(o=-16,f=-14) USER MOD Set 2.1: A 27 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 3.1: A 14 CYS SG : rot 127:sc= 1.01 USER MOD Set 3.2: A 17 CYS SG : rot -79:sc= 0.376 USER MOD Set 3.3: A 38 CYS SG : rot -36:sc= 0.792 USER MOD Set 3.4: A 41 CYS SG : rot 140:sc= -0.762 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 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.58) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=-0.00045) USER MOD Single : A 34 ASN : amide:sc= -0.472 X(o=-0.47,f=-0.5) USER MOD Single : A 35 TYR OH : rot 15:sc= -1.04 USER MOD Single : A 36 GLN : amide:sc= -0.518 K(o=-0.52,f=-1.1) USER MOD Single : A 46 HIS : no HD1:sc= -2.72 K(o=-2.7,f=0.35) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= -0.0229 USER MOD Single : A 53 ASN : amide:sc= -1.44 X(o=-1.4,f=-1.5!) USER MOD Single : A 54 GLN : amide:sc= -0.244 X(o=-0.24,f=-0.24) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 57 MET CE :methyl -172:sc= -3.72! (180deg=-3.91!) USER MOD Single : A 58 LYS NZ :NH3+ 157:sc= -0.093 (180deg=-0.448) USER MOD ----------------------------------------------------------------- ATOM 164 N CYS A 14 -8.243 -0.965 1.557 1.00 0.00 N ATOM 165 CA CYS A 14 -8.256 -2.365 1.961 1.00 0.00 C ATOM 166 C CYS A 14 -9.356 -3.132 1.231 1.00 0.00 C ATOM 167 O CYS A 14 -10.052 -2.578 0.380 1.00 0.00 O ATOM 168 CB CYS A 14 -8.458 -2.480 3.473 1.00 0.00 C ATOM 169 SG CYS A 14 -7.666 -3.940 4.220 1.00 0.00 S ATOM 0 HA CYS A 14 -7.294 -2.802 1.695 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.065 -1.583 3.951 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.527 -2.512 3.685 1.00 0.00 H new ATOM 0 HG CYS A 14 -6.909 -3.565 5.208 1.00 0.00 H new ATOM 174 N SER A 15 -9.505 -4.408 1.570 1.00 0.00 N ATOM 175 CA SER A 15 -10.517 -5.252 0.945 1.00 0.00 C ATOM 176 C SER A 15 -11.699 -5.469 1.884 1.00 0.00 C ATOM 177 O SER A 15 -12.855 -5.444 1.462 1.00 0.00 O ATOM 178 CB SER A 15 -9.912 -6.600 0.547 1.00 0.00 C ATOM 179 OG SER A 15 -10.883 -7.434 -0.061 1.00 0.00 O ATOM 0 H SER A 15 -8.938 -4.880 2.274 1.00 0.00 H new ATOM 0 HA SER A 15 -10.876 -4.744 0.050 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.082 -6.441 -0.141 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.504 -7.094 1.429 1.00 0.00 H new ATOM 0 HG SER A 15 -10.472 -8.289 -0.308 1.00 0.00 H new ATOM 185 N TYR A 16 -11.400 -5.683 3.161 1.00 0.00 N ATOM 186 CA TYR A 16 -12.436 -5.907 4.161 1.00 0.00 C ATOM 187 C TYR A 16 -12.761 -4.617 4.909 1.00 0.00 C ATOM 188 O TYR A 16 -13.814 -4.014 4.701 1.00 0.00 O ATOM 189 CB TYR A 16 -11.994 -6.986 5.152 1.00 0.00 C ATOM 190 CG TYR A 16 -12.919 -7.136 6.338 1.00 0.00 C ATOM 191 CD1 TYR A 16 -12.722 -6.394 7.496 1.00 0.00 C ATOM 192 CD2 TYR A 16 -13.992 -8.018 6.300 1.00 0.00 C ATOM 193 CE1 TYR A 16 -13.565 -6.529 8.582 1.00 0.00 C ATOM 194 CE2 TYR A 16 -14.841 -8.158 7.381 1.00 0.00 C ATOM 195 CZ TYR A 16 -14.623 -7.411 8.520 1.00 0.00 C ATOM 196 OH TYR A 16 -15.466 -7.547 9.599 1.00 0.00 O ATOM 0 H TYR A 16 -10.448 -5.706 3.527 1.00 0.00 H new ATOM 0 HA TYR A 16 -13.335 -6.243 3.645 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.928 -7.941 4.631 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.992 -6.749 5.511 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -11.896 -5.700 7.548 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -14.165 -8.604 5.410 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -13.396 -5.946 9.476 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -15.670 -8.848 7.335 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.159 -8.207 9.391 1.00 0.00 H new ATOM 206 N CYS A 17 -11.848 -4.200 5.779 1.00 0.00 N ATOM 207 CA CYS A 17 -12.034 -2.983 6.559 1.00 0.00 C ATOM 208 C CYS A 17 -12.193 -1.771 5.645 1.00 0.00 C ATOM 209 O CYS A 17 -12.669 -0.717 6.070 1.00 0.00 O ATOM 210 CB CYS A 17 -10.849 -2.771 7.504 1.00 0.00 C ATOM 211 SG CYS A 17 -9.437 -1.907 6.743 1.00 0.00 S ATOM 0 H CYS A 17 -10.971 -4.688 5.962 1.00 0.00 H new ATOM 0 HA CYS A 17 -12.944 -3.094 7.148 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.186 -2.201 8.370 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.513 -3.741 7.871 1.00 0.00 H new ATOM 0 HG CYS A 17 -8.757 -2.744 6.017 1.00 0.00 H new ATOM 331 N ARG A 26 -0.491 -2.784 1.452 1.00 0.00 N ATOM 332 CA ARG A 26 -1.234 -3.860 0.807 1.00 0.00 C ATOM 333 C ARG A 26 -0.594 -5.214 1.098 1.00 0.00 C ATOM 334 O ARG A 26 0.468 -5.537 0.564 1.00 0.00 O ATOM 335 CB ARG A 26 -1.300 -3.628 -0.704 1.00 0.00 C ATOM 336 CG ARG A 26 0.066 -3.525 -1.363 1.00 0.00 C ATOM 337 CD ARG A 26 0.028 -2.614 -2.581 1.00 0.00 C ATOM 338 NE ARG A 26 -0.155 -1.213 -2.210 1.00 0.00 N ATOM 339 CZ ARG A 26 0.843 -0.406 -1.868 1.00 0.00 C ATOM 340 NH1 ARG A 26 2.089 -0.859 -1.849 1.00 0.00 N ATOM 341 NH2 ARG A 26 0.596 0.856 -1.544 1.00 0.00 N ATOM 0 HA ARG A 26 -2.246 -3.862 1.212 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.856 -4.444 -1.165 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.858 -2.712 -0.899 1.00 0.00 H new ATOM 0 HG2 ARG A 26 0.791 -3.143 -0.644 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.404 -4.518 -1.660 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.955 -2.722 -3.144 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -0.783 -2.924 -3.240 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.102 -0.833 -2.214 1.00 0.00 H new ATOM 0 HH11 ARG A 26 2.283 -1.829 -2.097 1.00 0.00 H new ATOM 0 HH12 ARG A 26 2.854 -0.237 -1.586 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.361 1.208 -1.557 1.00 0.00 H new ATOM 0 HH22 ARG A 26 1.363 1.475 -1.282 1.00 0.00 H new ATOM 355 N TYR A 27 -1.245 -6.000 1.948 1.00 0.00 N ATOM 356 CA TYR A 27 -0.737 -7.317 2.312 1.00 0.00 C ATOM 357 C TYR A 27 -1.703 -8.414 1.873 1.00 0.00 C ATOM 358 O TYR A 27 -2.769 -8.591 2.464 1.00 0.00 O ATOM 359 CB TYR A 27 -0.508 -7.399 3.822 1.00 0.00 C ATOM 360 CG TYR A 27 0.302 -6.248 4.375 1.00 0.00 C ATOM 361 CD1 TYR A 27 1.427 -5.782 3.707 1.00 0.00 C ATOM 362 CD2 TYR A 27 -0.057 -5.628 5.565 1.00 0.00 C ATOM 363 CE1 TYR A 27 2.172 -4.731 4.209 1.00 0.00 C ATOM 364 CE2 TYR A 27 0.680 -4.576 6.073 1.00 0.00 C ATOM 365 CZ TYR A 27 1.793 -4.131 5.392 1.00 0.00 C ATOM 366 OH TYR A 27 2.531 -3.085 5.895 1.00 0.00 O ATOM 0 H TYR A 27 -2.125 -5.748 2.398 1.00 0.00 H new ATOM 0 HA TYR A 27 0.213 -7.467 1.798 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -1.474 -7.428 4.326 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.001 -8.335 4.054 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.725 -6.249 2.780 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.927 -5.974 6.102 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.045 -4.382 3.678 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.386 -4.104 6.999 1.00 0.00 H new ATOM 0 HH TYR A 27 2.130 -2.775 6.733 1.00 0.00 H new ATOM 376 N ARG A 28 -1.322 -9.147 0.832 1.00 0.00 N ATOM 377 CA ARG A 28 -2.153 -10.226 0.312 1.00 0.00 C ATOM 378 C ARG A 28 -1.742 -11.567 0.914 1.00 0.00 C ATOM 379 O ARG A 28 -0.561 -11.913 0.938 1.00 0.00 O ATOM 380 CB ARG A 28 -2.051 -10.287 -1.213 1.00 0.00 C ATOM 381 CG ARG A 28 -3.079 -11.204 -1.856 1.00 0.00 C ATOM 382 CD ARG A 28 -2.718 -11.521 -3.298 1.00 0.00 C ATOM 383 NE ARG A 28 -2.840 -10.350 -4.163 1.00 0.00 N ATOM 384 CZ ARG A 28 -2.329 -10.285 -5.388 1.00 0.00 C ATOM 385 NH1 ARG A 28 -1.666 -11.317 -5.889 1.00 0.00 N ATOM 386 NH2 ARG A 28 -2.483 -9.185 -6.114 1.00 0.00 N ATOM 0 H ARG A 28 -0.443 -9.013 0.332 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.186 -10.023 0.592 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.170 -9.282 -1.617 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.052 -10.625 -1.489 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.149 -12.130 -1.285 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.061 -10.733 -1.821 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.696 -11.899 -3.341 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.367 -12.314 -3.668 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.345 -9.538 -3.807 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -1.547 -12.164 -5.334 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.275 -11.264 -6.830 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -2.994 -8.389 -5.732 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.091 -9.135 -7.054 1.00 0.00 H new ATOM 400 N CYS A 29 -2.725 -12.318 1.399 1.00 0.00 N ATOM 401 CA CYS A 29 -2.468 -13.620 2.001 1.00 0.00 C ATOM 402 C CYS A 29 -1.534 -14.450 1.125 1.00 0.00 C ATOM 403 O CYS A 29 -1.399 -14.192 -0.071 1.00 0.00 O ATOM 404 CB CYS A 29 -3.781 -14.372 2.221 1.00 0.00 C ATOM 405 SG CYS A 29 -3.568 -16.108 2.731 1.00 0.00 S ATOM 0 H CYS A 29 -3.708 -12.046 1.387 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.985 -13.457 2.964 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.363 -13.850 2.981 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.362 -14.344 1.299 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.580 -16.810 2.315 1.00 0.00 H new ATOM 410 N GLN A 30 -0.894 -15.445 1.729 1.00 0.00 N ATOM 411 CA GLN A 30 0.027 -16.312 1.003 1.00 0.00 C ATOM 412 C GLN A 30 -0.718 -17.159 -0.024 1.00 0.00 C ATOM 413 O GLN A 30 -0.646 -16.899 -1.225 1.00 0.00 O ATOM 414 CB GLN A 30 0.782 -17.218 1.977 1.00 0.00 C ATOM 415 CG GLN A 30 2.057 -16.595 2.524 1.00 0.00 C ATOM 416 CD GLN A 30 3.090 -17.632 2.918 1.00 0.00 C ATOM 417 OE1 GLN A 30 2.803 -18.551 3.685 1.00 0.00 O ATOM 418 NE2 GLN A 30 4.302 -17.489 2.394 1.00 0.00 N ATOM 0 H GLN A 30 -0.996 -15.671 2.718 1.00 0.00 H new ATOM 0 HA GLN A 30 0.742 -15.680 0.476 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.125 -17.470 2.809 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.031 -18.152 1.473 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.483 -15.930 1.773 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.814 -15.982 3.392 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.496 -16.712 1.762 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.039 -18.156 2.623 1.00 0.00 H new ATOM 427 N GLN A 31 -1.430 -18.173 0.457 1.00 0.00 N ATOM 428 CA GLN A 31 -2.187 -19.058 -0.421 1.00 0.00 C ATOM 429 C GLN A 31 -3.686 -18.811 -0.282 1.00 0.00 C ATOM 430 O GLN A 31 -4.302 -19.208 0.708 1.00 0.00 O ATOM 431 CB GLN A 31 -1.867 -20.520 -0.104 1.00 0.00 C ATOM 432 CG GLN A 31 -2.040 -21.452 -1.292 1.00 0.00 C ATOM 433 CD GLN A 31 -2.080 -22.912 -0.888 1.00 0.00 C ATOM 434 OE1 GLN A 31 -1.614 -23.283 0.190 1.00 0.00 O ATOM 435 NE2 GLN A 31 -2.639 -23.751 -1.752 1.00 0.00 N ATOM 0 H GLN A 31 -1.499 -18.402 1.449 1.00 0.00 H new ATOM 0 HA GLN A 31 -1.896 -18.844 -1.450 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.840 -20.589 0.255 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.512 -20.857 0.708 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.962 -21.199 -1.816 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.221 -21.296 -1.994 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -3.013 -23.401 -2.634 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -2.695 -24.746 -1.534 1.00 0.00 H new ATOM 444 N CYS A 32 -4.267 -18.153 -1.279 1.00 0.00 N ATOM 445 CA CYS A 32 -5.693 -17.852 -1.269 1.00 0.00 C ATOM 446 C CYS A 32 -6.124 -17.216 -2.588 1.00 0.00 C ATOM 447 O CYS A 32 -5.314 -16.616 -3.295 1.00 0.00 O ATOM 448 CB CYS A 32 -6.030 -16.918 -0.105 1.00 0.00 C ATOM 449 SG CYS A 32 -6.531 -17.780 1.419 1.00 0.00 S ATOM 0 H CYS A 32 -3.771 -17.818 -2.105 1.00 0.00 H new ATOM 0 HA CYS A 32 -6.236 -18.789 -1.143 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.161 -16.296 0.111 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.833 -16.248 -0.412 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.703 -18.753 1.660 1.00 0.00 H new ATOM 454 N HIS A 33 -7.406 -17.351 -2.912 1.00 0.00 N ATOM 455 CA HIS A 33 -7.946 -16.789 -4.145 1.00 0.00 C ATOM 456 C HIS A 33 -7.918 -15.264 -4.105 1.00 0.00 C ATOM 457 O HIS A 33 -7.104 -14.631 -4.775 1.00 0.00 O ATOM 458 CB HIS A 33 -9.377 -17.279 -4.370 1.00 0.00 C ATOM 459 CG HIS A 33 -9.494 -18.770 -4.448 1.00 0.00 C ATOM 460 ND1 HIS A 33 -10.448 -19.487 -3.757 1.00 0.00 N ATOM 461 CD2 HIS A 33 -8.772 -19.680 -5.143 1.00 0.00 C ATOM 462 CE1 HIS A 33 -10.306 -20.774 -4.022 1.00 0.00 C ATOM 463 NE2 HIS A 33 -9.296 -20.917 -4.860 1.00 0.00 N ATOM 0 H HIS A 33 -8.090 -17.844 -2.338 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.321 -17.125 -4.972 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -10.009 -16.915 -3.560 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -9.760 -16.844 -5.293 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -7.939 -19.472 -5.798 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -10.913 -21.573 -3.621 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -8.959 -21.803 -5.236 1.00 0.00 H new ATOM 471 N ASN A 34 -8.814 -14.681 -3.315 1.00 0.00 N ATOM 472 CA ASN A 34 -8.893 -13.231 -3.189 1.00 0.00 C ATOM 473 C ASN A 34 -8.959 -12.815 -1.722 1.00 0.00 C ATOM 474 O ASN A 34 -10.039 -12.584 -1.179 1.00 0.00 O ATOM 475 CB ASN A 34 -10.118 -12.699 -3.937 1.00 0.00 C ATOM 476 CG ASN A 34 -11.375 -13.486 -3.621 1.00 0.00 C ATOM 477 OD1 ASN A 34 -12.188 -13.072 -2.795 1.00 0.00 O ATOM 478 ND2 ASN A 34 -11.539 -14.627 -4.280 1.00 0.00 N ATOM 0 H ASN A 34 -9.495 -15.191 -2.753 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.992 -12.803 -3.630 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -10.273 -11.652 -3.676 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.930 -12.736 -5.010 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.366 -15.200 -4.110 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -10.838 -14.931 -4.956 1.00 0.00 H new ATOM 485 N TYR A 35 -7.796 -12.721 -1.087 1.00 0.00 N ATOM 486 CA TYR A 35 -7.721 -12.335 0.317 1.00 0.00 C ATOM 487 C TYR A 35 -6.656 -11.264 0.531 1.00 0.00 C ATOM 488 O TYR A 35 -5.461 -11.558 0.559 1.00 0.00 O ATOM 489 CB TYR A 35 -7.414 -13.555 1.187 1.00 0.00 C ATOM 490 CG TYR A 35 -8.008 -13.473 2.575 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.375 -13.617 2.777 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.201 -13.253 3.685 1.00 0.00 C ATOM 493 CE1 TYR A 35 -9.921 -13.542 4.044 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.739 -13.178 4.955 1.00 0.00 C ATOM 495 CZ TYR A 35 -9.099 -13.323 5.129 1.00 0.00 C ATOM 496 OH TYR A 35 -9.640 -13.249 6.393 1.00 0.00 O ATOM 0 H TYR A 35 -6.892 -12.907 -1.522 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.688 -11.924 0.607 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.792 -14.449 0.691 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.333 -13.669 1.269 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -10.022 -13.790 1.930 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -6.135 -13.139 3.552 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -10.986 -13.654 4.184 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -7.098 -13.007 5.807 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.554 -13.602 6.379 1.00 0.00 H new ATOM 506 N GLN A 36 -7.100 -10.020 0.681 1.00 0.00 N ATOM 507 CA GLN A 36 -6.186 -8.903 0.893 1.00 0.00 C ATOM 508 C GLN A 36 -6.524 -8.160 2.181 1.00 0.00 C ATOM 509 O GLN A 36 -7.695 -7.989 2.522 1.00 0.00 O ATOM 510 CB GLN A 36 -6.240 -7.941 -0.295 1.00 0.00 C ATOM 511 CG GLN A 36 -5.301 -8.320 -1.429 1.00 0.00 C ATOM 512 CD GLN A 36 -5.486 -7.450 -2.656 1.00 0.00 C ATOM 513 OE1 GLN A 36 -6.541 -6.845 -2.849 1.00 0.00 O ATOM 514 NE2 GLN A 36 -4.458 -7.381 -3.494 1.00 0.00 N ATOM 0 H GLN A 36 -8.086 -9.760 0.660 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.176 -9.304 0.981 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.260 -7.905 -0.676 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -5.993 -6.937 0.050 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.270 -8.240 -1.084 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.467 -9.363 -1.700 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -3.602 -7.899 -3.295 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -4.524 -6.810 -4.337 1.00 0.00 H new ATOM 523 N LEU A 37 -5.491 -7.720 2.892 1.00 0.00 N ATOM 524 CA LEU A 37 -5.679 -6.995 4.144 1.00 0.00 C ATOM 525 C LEU A 37 -4.555 -5.987 4.362 1.00 0.00 C ATOM 526 O LEU A 37 -3.576 -5.960 3.615 1.00 0.00 O ATOM 527 CB LEU A 37 -5.737 -7.972 5.319 1.00 0.00 C ATOM 528 CG LEU A 37 -6.852 -9.018 5.267 1.00 0.00 C ATOM 529 CD1 LEU A 37 -6.550 -10.167 6.216 1.00 0.00 C ATOM 530 CD2 LEU A 37 -8.193 -8.384 5.604 1.00 0.00 C ATOM 0 H LEU A 37 -4.516 -7.852 2.623 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.623 -6.453 4.083 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.781 -8.492 5.381 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.848 -7.397 6.239 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.905 -9.415 4.253 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.354 -10.901 6.166 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.610 -10.638 5.929 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.470 -9.786 7.234 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.975 -9.142 5.562 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.153 -7.959 6.607 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.414 -7.595 4.885 1.00 0.00 H new ATOM 542 N CYS A 38 -4.701 -5.159 5.391 1.00 0.00 N ATOM 543 CA CYS A 38 -3.699 -4.150 5.710 1.00 0.00 C ATOM 544 C CYS A 38 -3.024 -4.455 7.045 1.00 0.00 C ATOM 545 O CYS A 38 -3.385 -5.413 7.728 1.00 0.00 O ATOM 546 CB CYS A 38 -4.339 -2.761 5.756 1.00 0.00 C ATOM 547 SG CYS A 38 -5.669 -2.596 6.989 1.00 0.00 S ATOM 0 H CYS A 38 -5.505 -5.167 6.019 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.941 -4.168 4.927 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.566 -2.023 5.970 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.740 -2.525 4.771 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.343 -3.706 7.052 1.00 0.00 H new ATOM 552 N GLN A 39 -2.045 -3.633 7.408 1.00 0.00 N ATOM 553 CA GLN A 39 -1.321 -3.816 8.660 1.00 0.00 C ATOM 554 C GLN A 39 -2.287 -4.017 9.824 1.00 0.00 C ATOM 555 O GLN A 39 -2.129 -4.941 10.621 1.00 0.00 O ATOM 556 CB GLN A 39 -0.419 -2.610 8.933 1.00 0.00 C ATOM 557 CG GLN A 39 0.616 -2.858 10.018 1.00 0.00 C ATOM 558 CD GLN A 39 1.770 -1.877 9.958 1.00 0.00 C ATOM 559 OE1 GLN A 39 2.709 -2.052 9.181 1.00 0.00 O ATOM 560 NE2 GLN A 39 1.707 -0.837 10.781 1.00 0.00 N ATOM 0 H GLN A 39 -1.735 -2.835 6.854 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.704 -4.709 8.566 1.00 0.00 H new ATOM 0 HB2 GLN A 39 0.092 -2.333 8.011 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.039 -1.761 9.221 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.137 -2.790 10.995 1.00 0.00 H new ATOM 0 HG3 GLN A 39 1.001 -3.873 9.922 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.910 -0.731 11.409 1.00 0.00 H new ATOM 0 HE22 GLN A 39 2.456 -0.144 10.786 1.00 0.00 H new ATOM 569 N ASP A 40 -3.285 -3.146 9.914 1.00 0.00 N ATOM 570 CA ASP A 40 -4.278 -3.228 10.980 1.00 0.00 C ATOM 571 C ASP A 40 -5.002 -4.570 10.945 1.00 0.00 C ATOM 572 O ASP A 40 -4.904 -5.365 11.881 1.00 0.00 O ATOM 573 CB ASP A 40 -5.288 -2.086 10.855 1.00 0.00 C ATOM 574 CG ASP A 40 -6.337 -2.120 11.948 1.00 0.00 C ATOM 575 OD1 ASP A 40 -5.963 -2.006 13.134 1.00 0.00 O ATOM 576 OD2 ASP A 40 -7.533 -2.258 11.617 1.00 0.00 O ATOM 0 H ASP A 40 -3.429 -2.375 9.262 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.759 -3.140 11.934 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -4.761 -1.133 10.891 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.778 -2.143 9.883 1.00 0.00 H new ATOM 581 N CYS A 41 -5.730 -4.817 9.861 1.00 0.00 N ATOM 582 CA CYS A 41 -6.472 -6.061 9.705 1.00 0.00 C ATOM 583 C CYS A 41 -5.633 -7.255 10.150 1.00 0.00 C ATOM 584 O CYS A 41 -6.096 -8.105 10.910 1.00 0.00 O ATOM 585 CB CYS A 41 -6.904 -6.242 8.248 1.00 0.00 C ATOM 586 SG CYS A 41 -8.352 -5.244 7.772 1.00 0.00 S ATOM 0 H CYS A 41 -5.821 -4.171 9.077 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.359 -6.007 10.336 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.068 -5.983 7.598 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.129 -7.294 8.075 1.00 0.00 H new ATOM 0 HG CYS A 41 -8.178 -4.771 6.574 1.00 0.00 H new ATOM 591 N PHE A 42 -4.394 -7.312 9.671 1.00 0.00 N ATOM 592 CA PHE A 42 -3.490 -8.402 10.018 1.00 0.00 C ATOM 593 C PHE A 42 -3.225 -8.431 11.521 1.00 0.00 C ATOM 594 O PHE A 42 -3.403 -9.460 12.173 1.00 0.00 O ATOM 595 CB PHE A 42 -2.169 -8.258 9.259 1.00 0.00 C ATOM 596 CG PHE A 42 -1.330 -9.503 9.275 1.00 0.00 C ATOM 597 CD1 PHE A 42 -1.837 -10.702 8.800 1.00 0.00 C ATOM 598 CD2 PHE A 42 -0.033 -9.475 9.763 1.00 0.00 C ATOM 599 CE1 PHE A 42 -1.067 -11.850 8.814 1.00 0.00 C ATOM 600 CE2 PHE A 42 0.742 -10.620 9.779 1.00 0.00 C ATOM 601 CZ PHE A 42 0.224 -11.809 9.303 1.00 0.00 C ATOM 0 H PHE A 42 -3.994 -6.616 9.042 1.00 0.00 H new ATOM 0 HA PHE A 42 -3.965 -9.340 9.732 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.381 -7.986 8.225 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.597 -7.438 9.694 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.845 -10.740 8.414 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.377 -8.548 10.135 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.475 -12.779 8.443 1.00 0.00 H new ATOM 0 HE2 PHE A 42 1.751 -10.585 10.163 1.00 0.00 H new ATOM 0 HZ PHE A 42 0.827 -12.705 9.313 1.00 0.00 H new ATOM 611 N TRP A 43 -2.800 -7.296 12.062 1.00 0.00 N ATOM 612 CA TRP A 43 -2.511 -7.191 13.488 1.00 0.00 C ATOM 613 C TRP A 43 -3.626 -7.817 14.318 1.00 0.00 C ATOM 614 O TRP A 43 -3.377 -8.683 15.157 1.00 0.00 O ATOM 615 CB TRP A 43 -2.324 -5.726 13.885 1.00 0.00 C ATOM 616 CG TRP A 43 -0.930 -5.222 13.660 1.00 0.00 C ATOM 617 CD1 TRP A 43 -0.116 -5.508 12.601 1.00 0.00 C ATOM 618 CD2 TRP A 43 -0.187 -4.347 14.515 1.00 0.00 C ATOM 619 NE1 TRP A 43 1.088 -4.863 12.747 1.00 0.00 N ATOM 620 CE2 TRP A 43 1.070 -4.144 13.912 1.00 0.00 C ATOM 621 CE3 TRP A 43 -0.461 -3.713 15.730 1.00 0.00 C ATOM 622 CZ2 TRP A 43 2.048 -3.335 14.485 1.00 0.00 C ATOM 623 CZ3 TRP A 43 0.511 -2.912 16.297 1.00 0.00 C ATOM 624 CH2 TRP A 43 1.753 -2.727 15.675 1.00 0.00 C ATOM 0 H TRP A 43 -2.648 -6.436 11.536 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.587 -7.735 13.686 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -3.021 -5.111 13.316 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.580 -5.607 14.938 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.380 -6.147 11.771 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.869 -4.912 12.093 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.416 -3.847 16.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.006 -3.192 14.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.310 -2.419 17.237 1.00 0.00 H new ATOM 0 HH2 TRP A 43 2.491 -2.093 16.143 1.00 0.00 H new ATOM 635 N ARG A 44 -4.856 -7.374 14.078 1.00 0.00 N ATOM 636 CA ARG A 44 -6.010 -7.891 14.804 1.00 0.00 C ATOM 637 C ARG A 44 -6.240 -9.364 14.481 1.00 0.00 C ATOM 638 O ARG A 44 -6.583 -10.157 15.358 1.00 0.00 O ATOM 639 CB ARG A 44 -7.261 -7.081 14.460 1.00 0.00 C ATOM 640 CG ARG A 44 -7.122 -5.595 14.747 1.00 0.00 C ATOM 641 CD ARG A 44 -8.456 -4.876 14.618 1.00 0.00 C ATOM 642 NE ARG A 44 -8.398 -3.515 15.145 1.00 0.00 N ATOM 643 CZ ARG A 44 -8.602 -3.212 16.422 1.00 0.00 C ATOM 644 NH1 ARG A 44 -8.877 -4.169 17.298 1.00 0.00 N ATOM 645 NH2 ARG A 44 -8.532 -1.950 16.825 1.00 0.00 N ATOM 0 H ARG A 44 -5.079 -6.658 13.386 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.808 -7.798 15.871 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.493 -7.218 13.404 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -8.105 -7.474 15.026 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.727 -5.453 15.753 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.402 -5.156 14.056 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -8.752 -4.846 13.569 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -9.224 -5.438 15.150 1.00 0.00 H new ATOM 0 HE ARG A 44 -8.189 -2.756 14.497 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -8.932 -5.140 16.992 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -9.033 -3.934 18.278 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -8.321 -1.211 16.154 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -8.689 -1.718 17.806 1.00 0.00 H new ATOM 659 N GLY A 45 -6.049 -9.725 13.215 1.00 0.00 N ATOM 660 CA GLY A 45 -6.241 -11.101 12.799 1.00 0.00 C ATOM 661 C GLY A 45 -7.618 -11.344 12.214 1.00 0.00 C ATOM 662 O GLY A 45 -8.623 -11.268 12.922 1.00 0.00 O ATOM 0 H GLY A 45 -5.765 -9.088 12.471 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.484 -11.362 12.059 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -6.092 -11.760 13.654 1.00 0.00 H new ATOM 666 N HIS A 46 -7.667 -11.634 10.918 1.00 0.00 N ATOM 667 CA HIS A 46 -8.932 -11.887 10.238 1.00 0.00 C ATOM 668 C HIS A 46 -8.914 -13.246 9.544 1.00 0.00 C ATOM 669 O HIS A 46 -7.851 -13.765 9.204 1.00 0.00 O ATOM 670 CB HIS A 46 -9.216 -10.784 9.217 1.00 0.00 C ATOM 671 CG HIS A 46 -9.711 -9.512 9.833 1.00 0.00 C ATOM 672 ND1 HIS A 46 -10.562 -8.643 9.184 1.00 0.00 N ATOM 673 CD2 HIS A 46 -9.470 -8.963 11.047 1.00 0.00 C ATOM 674 CE1 HIS A 46 -10.823 -7.615 9.971 1.00 0.00 C ATOM 675 NE2 HIS A 46 -10.172 -7.785 11.108 1.00 0.00 N ATOM 0 H HIS A 46 -6.845 -11.700 10.318 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.724 -11.892 10.987 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.305 -10.576 8.656 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -9.956 -11.144 8.502 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -8.842 -9.375 11.823 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -11.460 -6.778 9.727 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -10.188 -7.145 11.902 1.00 0.00 H new ATOM 683 N ALA A 47 -10.096 -13.816 9.338 1.00 0.00 N ATOM 684 CA ALA A 47 -10.216 -15.113 8.685 1.00 0.00 C ATOM 685 C ALA A 47 -11.679 -15.486 8.467 1.00 0.00 C ATOM 686 O ALA A 47 -12.579 -14.694 8.744 1.00 0.00 O ATOM 687 CB ALA A 47 -9.513 -16.184 9.505 1.00 0.00 C ATOM 0 H ALA A 47 -10.985 -13.399 9.614 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.737 -15.045 7.708 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.611 -17.148 9.005 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -8.457 -15.932 9.604 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.967 -16.241 10.495 1.00 0.00 H new ATOM 693 N GLY A 48 -11.909 -16.697 7.970 1.00 0.00 N ATOM 694 CA GLY A 48 -13.264 -17.152 7.723 1.00 0.00 C ATOM 695 C GLY A 48 -13.310 -18.560 7.162 1.00 0.00 C ATOM 696 O GLY A 48 -12.272 -19.187 6.954 1.00 0.00 O ATOM 0 H GLY A 48 -11.181 -17.371 7.734 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.831 -17.116 8.653 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.751 -16.470 7.026 1.00 0.00 H new ATOM 700 N GLY A 49 -14.518 -19.059 6.918 1.00 0.00 N ATOM 701 CA GLY A 49 -14.672 -20.399 6.382 1.00 0.00 C ATOM 702 C GLY A 49 -13.644 -20.718 5.314 1.00 0.00 C ATOM 703 O GLY A 49 -13.238 -21.870 5.158 1.00 0.00 O ATOM 0 H GLY A 49 -15.392 -18.560 7.082 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -14.586 -21.123 7.192 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -15.672 -20.507 5.963 1.00 0.00 H new ATOM 707 N SER A 50 -13.224 -19.696 4.575 1.00 0.00 N ATOM 708 CA SER A 50 -12.242 -19.874 3.512 1.00 0.00 C ATOM 709 C SER A 50 -10.826 -19.667 4.041 1.00 0.00 C ATOM 710 O SER A 50 -10.065 -20.622 4.204 1.00 0.00 O ATOM 711 CB SER A 50 -12.518 -18.900 2.365 1.00 0.00 C ATOM 712 OG SER A 50 -13.802 -19.119 1.808 1.00 0.00 O ATOM 0 H SER A 50 -13.549 -18.736 4.693 1.00 0.00 H new ATOM 0 HA SER A 50 -12.327 -20.895 3.140 1.00 0.00 H new ATOM 0 HB2 SER A 50 -12.446 -17.875 2.729 1.00 0.00 H new ATOM 0 HB3 SER A 50 -11.758 -19.018 1.593 1.00 0.00 H new ATOM 0 HG SER A 50 -13.955 -18.483 1.078 1.00 0.00 H new ATOM 718 N HIS A 51 -10.478 -18.412 4.307 1.00 0.00 N ATOM 719 CA HIS A 51 -9.153 -18.078 4.818 1.00 0.00 C ATOM 720 C HIS A 51 -8.953 -18.645 6.220 1.00 0.00 C ATOM 721 O HIS A 51 -9.909 -18.803 6.979 1.00 0.00 O ATOM 722 CB HIS A 51 -8.958 -16.562 4.837 1.00 0.00 C ATOM 723 CG HIS A 51 -7.636 -16.135 5.396 1.00 0.00 C ATOM 724 ND1 HIS A 51 -6.506 -15.977 4.621 1.00 0.00 N ATOM 725 CD2 HIS A 51 -7.267 -15.830 6.662 1.00 0.00 C ATOM 726 CE1 HIS A 51 -5.500 -15.596 5.386 1.00 0.00 C ATOM 727 NE2 HIS A 51 -5.935 -15.498 6.629 1.00 0.00 N ATOM 0 H HIS A 51 -11.095 -17.610 4.177 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.412 -18.524 4.155 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.054 -16.179 3.821 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.756 -16.109 5.426 1.00 0.00 H new ATOM 0 HD1 HIS A 51 -6.456 -16.131 3.614 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -7.902 -15.845 7.535 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -4.492 -15.398 5.052 1.00 0.00 H new ATOM 735 N SER A 52 -7.704 -18.951 6.557 1.00 0.00 N ATOM 736 CA SER A 52 -7.379 -19.505 7.866 1.00 0.00 C ATOM 737 C SER A 52 -6.540 -18.523 8.679 1.00 0.00 C ATOM 738 O SER A 52 -5.876 -17.650 8.123 1.00 0.00 O ATOM 739 CB SER A 52 -6.627 -20.829 7.710 1.00 0.00 C ATOM 740 OG SER A 52 -6.235 -21.344 8.971 1.00 0.00 O ATOM 0 H SER A 52 -6.901 -18.825 5.941 1.00 0.00 H new ATOM 0 HA SER A 52 -8.313 -19.686 8.399 1.00 0.00 H new ATOM 0 HB2 SER A 52 -7.261 -21.553 7.199 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.747 -20.679 7.085 1.00 0.00 H new ATOM 0 HG SER A 52 -5.758 -22.191 8.845 1.00 0.00 H new ATOM 746 N ASN A 53 -6.578 -18.675 9.999 1.00 0.00 N ATOM 747 CA ASN A 53 -5.823 -17.801 10.890 1.00 0.00 C ATOM 748 C ASN A 53 -4.326 -18.078 10.783 1.00 0.00 C ATOM 749 O ASN A 53 -3.503 -17.219 11.097 1.00 0.00 O ATOM 750 CB ASN A 53 -6.285 -17.990 12.336 1.00 0.00 C ATOM 751 CG ASN A 53 -5.727 -16.929 13.265 1.00 0.00 C ATOM 752 OD1 ASN A 53 -4.769 -16.234 12.927 1.00 0.00 O ATOM 753 ND2 ASN A 53 -6.326 -16.801 14.443 1.00 0.00 N ATOM 0 H ASN A 53 -7.123 -19.394 10.475 1.00 0.00 H new ATOM 0 HA ASN A 53 -6.007 -16.770 10.589 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -7.374 -17.965 12.373 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -5.977 -18.975 12.687 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -5.995 -16.104 15.110 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -7.117 -17.399 14.680 1.00 0.00 H new ATOM 760 N GLN A 54 -3.983 -19.282 10.336 1.00 0.00 N ATOM 761 CA GLN A 54 -2.585 -19.671 10.187 1.00 0.00 C ATOM 762 C GLN A 54 -2.067 -19.317 8.797 1.00 0.00 C ATOM 763 O GLN A 54 -1.119 -19.929 8.303 1.00 0.00 O ATOM 764 CB GLN A 54 -2.422 -21.171 10.439 1.00 0.00 C ATOM 765 CG GLN A 54 -2.845 -21.603 11.834 1.00 0.00 C ATOM 766 CD GLN A 54 -2.324 -20.677 12.915 1.00 0.00 C ATOM 767 OE1 GLN A 54 -3.093 -19.972 13.569 1.00 0.00 O ATOM 768 NE2 GLN A 54 -1.010 -20.673 13.109 1.00 0.00 N ATOM 0 H GLN A 54 -4.653 -20.004 10.071 1.00 0.00 H new ATOM 0 HA GLN A 54 -2.000 -19.120 10.924 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.010 -21.720 9.704 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.379 -21.446 10.283 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -3.933 -21.638 11.885 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -2.484 -22.614 12.022 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -0.409 -21.273 12.544 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -0.602 -20.070 13.823 1.00 0.00 H new ATOM 777 N HIS A 55 -2.694 -18.326 8.171 1.00 0.00 N ATOM 778 CA HIS A 55 -2.295 -17.891 6.838 1.00 0.00 C ATOM 779 C HIS A 55 -1.506 -16.587 6.905 1.00 0.00 C ATOM 780 O HIS A 55 -1.988 -15.587 7.436 1.00 0.00 O ATOM 781 CB HIS A 55 -3.525 -17.711 5.948 1.00 0.00 C ATOM 782 CG HIS A 55 -3.997 -18.983 5.313 1.00 0.00 C ATOM 783 ND1 HIS A 55 -4.829 -19.012 4.214 1.00 0.00 N ATOM 784 CD2 HIS A 55 -3.747 -20.275 5.629 1.00 0.00 C ATOM 785 CE1 HIS A 55 -5.072 -20.268 3.882 1.00 0.00 C ATOM 786 NE2 HIS A 55 -4.427 -21.054 4.725 1.00 0.00 N ATOM 0 H HIS A 55 -3.480 -17.810 8.566 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.654 -18.661 6.408 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.335 -17.289 6.543 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.294 -16.988 5.166 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -5.199 -18.192 3.733 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -3.128 -20.628 6.441 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -5.692 -20.596 3.061 1.00 0.00 H new ATOM 794 N GLN A 56 -0.292 -16.606 6.364 1.00 0.00 N ATOM 795 CA GLN A 56 0.563 -15.426 6.365 1.00 0.00 C ATOM 796 C GLN A 56 0.187 -14.481 5.228 1.00 0.00 C ATOM 797 O GLN A 56 -0.584 -14.840 4.339 1.00 0.00 O ATOM 798 CB GLN A 56 2.032 -15.834 6.240 1.00 0.00 C ATOM 799 CG GLN A 56 2.618 -16.397 7.525 1.00 0.00 C ATOM 800 CD GLN A 56 4.003 -16.980 7.328 1.00 0.00 C ATOM 801 OE1 GLN A 56 4.746 -16.558 6.441 1.00 0.00 O ATOM 802 NE2 GLN A 56 4.359 -17.955 8.156 1.00 0.00 N ATOM 0 H GLN A 56 0.121 -17.426 5.920 1.00 0.00 H new ATOM 0 HA GLN A 56 0.418 -14.904 7.311 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.128 -16.579 5.450 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.617 -14.967 5.933 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.664 -15.608 8.275 1.00 0.00 H new ATOM 0 HG3 GLN A 56 1.955 -17.169 7.914 1.00 0.00 H new ATOM 0 HE21 GLN A 56 3.712 -18.274 8.877 1.00 0.00 H new ATOM 0 HE22 GLN A 56 5.280 -18.385 8.071 1.00 0.00 H new ATOM 811 N MET A 57 0.738 -13.272 5.264 1.00 0.00 N ATOM 812 CA MET A 57 0.461 -12.275 4.236 1.00 0.00 C ATOM 813 C MET A 57 1.757 -11.711 3.662 1.00 0.00 C ATOM 814 O MET A 57 2.769 -11.624 4.357 1.00 0.00 O ATOM 815 CB MET A 57 -0.393 -11.143 4.809 1.00 0.00 C ATOM 816 CG MET A 57 -1.687 -11.621 5.447 1.00 0.00 C ATOM 817 SD MET A 57 -2.956 -10.340 5.488 1.00 0.00 S ATOM 818 CE MET A 57 -4.007 -10.861 4.135 1.00 0.00 C ATOM 0 H MET A 57 1.379 -12.959 5.993 1.00 0.00 H new ATOM 0 HA MET A 57 -0.089 -12.763 3.431 1.00 0.00 H new ATOM 0 HB2 MET A 57 0.190 -10.600 5.553 1.00 0.00 H new ATOM 0 HB3 MET A 57 -0.629 -10.438 4.012 1.00 0.00 H new ATOM 0 HG2 MET A 57 -2.063 -12.482 4.895 1.00 0.00 H new ATOM 0 HG3 MET A 57 -1.484 -11.958 6.463 1.00 0.00 H new ATOM 0 HE1 MET A 57 -4.757 -10.094 3.941 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.402 -11.011 3.241 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.503 -11.795 4.398 1.00 0.00 H new ATOM 828 N LYS A 58 1.719 -11.328 2.390 1.00 0.00 N ATOM 829 CA LYS A 58 2.889 -10.771 1.723 1.00 0.00 C ATOM 830 C LYS A 58 2.589 -9.382 1.168 1.00 0.00 C ATOM 831 O LYS A 58 1.470 -9.105 0.738 1.00 0.00 O ATOM 832 CB LYS A 58 3.346 -11.696 0.592 1.00 0.00 C ATOM 833 CG LYS A 58 4.833 -11.607 0.297 1.00 0.00 C ATOM 834 CD LYS A 58 5.634 -12.551 1.178 1.00 0.00 C ATOM 835 CE LYS A 58 7.028 -12.009 1.452 1.00 0.00 C ATOM 836 NZ LYS A 58 6.991 -10.783 2.297 1.00 0.00 N ATOM 0 H LYS A 58 0.889 -11.393 1.800 1.00 0.00 H new ATOM 0 HA LYS A 58 3.689 -10.684 2.459 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.097 -12.725 0.852 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.789 -11.452 -0.313 1.00 0.00 H new ATOM 0 HG2 LYS A 58 5.012 -11.847 -0.751 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.175 -10.584 0.453 1.00 0.00 H new ATOM 0 HD2 LYS A 58 5.110 -12.703 2.121 1.00 0.00 H new ATOM 0 HD3 LYS A 58 5.710 -13.525 0.695 1.00 0.00 H new ATOM 0 HE2 LYS A 58 7.624 -12.775 1.949 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.522 -11.784 0.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.905 -10.666 2.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.807 -9.954 1.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.235 -10.873 3.006 1.00 0.00 H new ATOM 850 N GLU A 59 3.597 -8.515 1.181 1.00 0.00 N ATOM 851 CA GLU A 59 3.439 -7.155 0.678 1.00 0.00 C ATOM 852 C GLU A 59 3.460 -7.134 -0.848 1.00 0.00 C ATOM 853 O GLU A 59 4.336 -7.729 -1.476 1.00 0.00 O ATOM 854 CB GLU A 59 4.547 -6.253 1.226 1.00 0.00 C ATOM 855 CG GLU A 59 4.670 -6.293 2.740 1.00 0.00 C ATOM 856 CD GLU A 59 5.534 -5.172 3.285 1.00 0.00 C ATOM 857 OE1 GLU A 59 6.520 -4.804 2.613 1.00 0.00 O ATOM 858 OE2 GLU A 59 5.224 -4.663 4.382 1.00 0.00 O ATOM 0 H GLU A 59 4.530 -8.730 1.534 1.00 0.00 H new ATOM 0 HA GLU A 59 2.473 -6.779 1.017 1.00 0.00 H new ATOM 0 HB2 GLU A 59 5.498 -6.551 0.784 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.357 -5.227 0.912 1.00 0.00 H new ATOM 0 HG2 GLU A 59 3.676 -6.229 3.183 1.00 0.00 H new ATOM 0 HG3 GLU A 59 5.092 -7.252 3.041 1.00 0.00 H new