USER MOD reduce.3.24.130724 H: found=0, std=0, add=604, rem=0, adj=29 USER MOD reduce.3.24.130724 removed 605 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 40 GLN :FLIP amide:sc= -0.937 F(o=-5.9,f=-5.3) USER MOD Set 1.2: A 48 HIS :FLIP no HE2:sc= -4.35 F(o=-8.2,f=-5.3) USER MOD Set 2.1: A 45 MET CE :methyl -110:sc= -7.37! (180deg=-15.6!) USER MOD Set 2.2: A 50 HIS :FLIP no HE2:sc= -10.1! C(o=-19!,f=-17!) USER MOD Set 3.1: A 41 SER OG : rot -120:sc= -0.528 USER MOD Set 3.2: A 44 SER OG : rot 150:sc= 1.06 USER MOD Set 4.1: A 31 SER OG : rot 9:sc= -1.4 USER MOD Set 4.2: A 38 THR OG1 : rot 135:sc= -1.38 USER MOD Set 4.3: A 65 ASN : amide:sc= -0.557 K(o=-4.4,f=-9.4!) USER MOD Set 4.4: A 81 MET CE :methyl 166:sc= -1.09 (180deg=-1.62) USER MOD Set 5.1: A 32 THR OG1 : rot 180:sc= 0.0379 USER MOD Set 5.2: A 91 ASN :FLIP amide:sc= -5.35! C(o=-8.3!,f=-5.3!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -4.22 K(o=-4.2,f=-8.2!) USER MOD Single : A 25 SER OG : rot 180:sc= 0.0132 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0309 USER MOD Single : A 33 THR OG1 : rot 119:sc= 0.59 USER MOD Single : A 35 THR OG1 : rot -28:sc= 0.104 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0197 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 100:sc= -2.76! USER MOD Single : A 59 ASN :FLIP amide:sc= -0.757 F(o=-1.4,f=-0.76) USER MOD Single : A 63 THR OG1 : rot 180:sc= -0.814 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 ASN : amide:sc= -1.71 K(o=-1.7,f=-9!) USER MOD Single : A 79 TYR OH : rot 180:sc= 0.0758 USER MOD Single : A 80 THR OG1 : rot 143:sc= -1.87! USER MOD Single : A 84 SER OG : rot -16:sc= 0.394 USER MOD Single : A 89 TYR OH : rot 180:sc= -0.245 USER MOD Single : A 93 THR OG1 : rot -115:sc= -2.79! USER MOD ----------------------------------------------------------------- ATOM 235 N ASP A 17 -8.723 -15.047 1.817 1.00 0.00 N ATOM 236 CA ASP A 17 -7.605 -15.411 0.942 1.00 0.00 C ATOM 237 C ASP A 17 -6.366 -15.785 1.751 1.00 0.00 C ATOM 238 O ASP A 17 -6.158 -15.273 2.848 1.00 0.00 O ATOM 239 CB ASP A 17 -7.283 -14.259 -0.011 1.00 0.00 C ATOM 240 CG ASP A 17 -7.492 -14.636 -1.465 1.00 0.00 C ATOM 241 OD1 ASP A 17 -6.898 -15.641 -1.909 1.00 0.00 O ATOM 242 OD2 ASP A 17 -8.248 -13.924 -2.159 1.00 0.00 O ATOM 0 HA ASP A 17 -7.904 -16.283 0.361 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.911 -13.402 0.233 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -6.249 -13.948 0.136 1.00 0.00 H new ATOM 247 N CYS A 18 -5.545 -16.678 1.200 1.00 0.00 N ATOM 248 CA CYS A 18 -4.335 -17.119 1.880 1.00 0.00 C ATOM 249 C CYS A 18 -3.095 -16.446 1.288 1.00 0.00 C ATOM 250 O CYS A 18 -3.055 -16.128 0.100 1.00 0.00 O ATOM 251 CB CYS A 18 -4.214 -18.653 1.822 1.00 0.00 C ATOM 252 SG CYS A 18 -3.286 -19.314 0.398 1.00 0.00 S ATOM 0 H CYS A 18 -5.698 -17.107 0.287 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.403 -16.821 2.926 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.733 -18.997 2.738 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.217 -19.079 1.809 1.00 0.00 H new ATOM 257 N TYR A 19 -2.092 -16.218 2.135 1.00 0.00 N ATOM 258 CA TYR A 19 -0.861 -15.568 1.715 1.00 0.00 C ATOM 259 C TYR A 19 0.277 -16.580 1.602 1.00 0.00 C ATOM 260 O TYR A 19 0.129 -17.737 1.985 1.00 0.00 O ATOM 261 CB TYR A 19 -0.480 -14.465 2.705 1.00 0.00 C ATOM 262 CG TYR A 19 0.080 -14.965 4.022 1.00 0.00 C ATOM 263 CD1 TYR A 19 1.376 -15.463 4.109 1.00 0.00 C ATOM 264 CD2 TYR A 19 -0.686 -14.931 5.180 1.00 0.00 C ATOM 265 CE1 TYR A 19 1.887 -15.912 5.312 1.00 0.00 C ATOM 266 CE2 TYR A 19 -0.181 -15.378 6.385 1.00 0.00 C ATOM 267 CZ TYR A 19 1.105 -15.868 6.446 1.00 0.00 C ATOM 268 OH TYR A 19 1.612 -16.314 7.644 1.00 0.00 O ATOM 0 H TYR A 19 -2.113 -16.477 3.121 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.029 -15.125 0.733 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.257 -13.813 2.236 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.361 -13.856 2.908 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.992 -15.499 3.223 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.695 -14.548 5.137 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.895 -16.296 5.363 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.791 -15.344 7.275 1.00 0.00 H new ATOM 0 HH TYR A 19 0.934 -16.213 8.344 1.00 0.00 H new ATOM 278 N ARG A 20 1.416 -16.132 1.089 1.00 0.00 N ATOM 279 CA ARG A 20 2.577 -17.002 0.944 1.00 0.00 C ATOM 280 C ARG A 20 3.835 -16.312 1.459 1.00 0.00 C ATOM 281 O ARG A 20 4.305 -15.335 0.875 1.00 0.00 O ATOM 282 CB ARG A 20 2.751 -17.406 -0.520 1.00 0.00 C ATOM 283 CG ARG A 20 1.469 -17.916 -1.157 1.00 0.00 C ATOM 284 CD ARG A 20 1.758 -18.834 -2.332 1.00 0.00 C ATOM 285 NE ARG A 20 0.568 -19.562 -2.764 1.00 0.00 N ATOM 286 CZ ARG A 20 0.602 -20.663 -3.511 1.00 0.00 C ATOM 287 NH1 ARG A 20 1.764 -21.167 -3.912 1.00 0.00 N ATOM 288 NH2 ARG A 20 -0.527 -21.265 -3.860 1.00 0.00 N ATOM 0 H ARG A 20 1.561 -15.175 0.767 1.00 0.00 H new ATOM 0 HA ARG A 20 2.414 -17.900 1.539 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.114 -16.548 -1.086 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.516 -18.180 -0.588 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.879 -18.451 -0.412 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.868 -17.071 -1.493 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.145 -18.246 -3.164 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.536 -19.544 -2.054 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.343 -19.206 -2.476 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.637 -20.710 -3.648 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.783 -22.011 -4.484 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.423 -20.884 -3.556 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.499 -22.109 -4.433 1.00 0.00 H new ATOM 302 N GLY A 21 4.371 -16.821 2.565 1.00 0.00 N ATOM 303 CA GLY A 21 5.563 -16.234 3.150 1.00 0.00 C ATOM 304 C GLY A 21 5.262 -14.922 3.847 1.00 0.00 C ATOM 305 O GLY A 21 4.176 -14.743 4.396 1.00 0.00 O ATOM 0 H GLY A 21 4.001 -17.629 3.066 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.999 -16.933 3.864 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.307 -16.069 2.370 1.00 0.00 H new ATOM 309 N ASP A 22 6.214 -13.999 3.819 1.00 0.00 N ATOM 310 CA ASP A 22 6.022 -12.699 4.448 1.00 0.00 C ATOM 311 C ASP A 22 5.410 -11.718 3.459 1.00 0.00 C ATOM 312 O ASP A 22 6.116 -10.910 2.855 1.00 0.00 O ATOM 313 CB ASP A 22 7.346 -12.146 4.977 1.00 0.00 C ATOM 314 CG ASP A 22 8.457 -12.218 3.947 1.00 0.00 C ATOM 315 OD1 ASP A 22 8.755 -13.334 3.472 1.00 0.00 O ATOM 316 OD2 ASP A 22 9.029 -11.159 3.616 1.00 0.00 O ATOM 0 H ASP A 22 7.121 -14.125 3.371 1.00 0.00 H new ATOM 0 HA ASP A 22 5.341 -12.829 5.289 1.00 0.00 H new ATOM 0 HB2 ASP A 22 7.206 -11.110 5.285 1.00 0.00 H new ATOM 0 HB3 ASP A 22 7.641 -12.705 5.865 1.00 0.00 H new ATOM 321 N GLY A 23 4.094 -11.796 3.295 1.00 0.00 N ATOM 322 CA GLY A 23 3.410 -10.909 2.375 1.00 0.00 C ATOM 323 C GLY A 23 3.400 -9.475 2.861 1.00 0.00 C ATOM 324 O GLY A 23 2.342 -8.920 3.160 1.00 0.00 O ATOM 0 H GLY A 23 3.490 -12.457 3.783 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.894 -10.957 1.400 1.00 0.00 H new ATOM 0 HA3 GLY A 23 2.384 -11.251 2.238 1.00 0.00 H new ATOM 328 N GLN A 24 4.582 -8.878 2.947 1.00 0.00 N ATOM 329 CA GLN A 24 4.715 -7.501 3.410 1.00 0.00 C ATOM 330 C GLN A 24 6.107 -6.956 3.107 1.00 0.00 C ATOM 331 O GLN A 24 6.606 -6.081 3.814 1.00 0.00 O ATOM 332 CB GLN A 24 4.442 -7.412 4.915 1.00 0.00 C ATOM 333 CG GLN A 24 4.814 -8.669 5.689 1.00 0.00 C ATOM 334 CD GLN A 24 6.293 -8.736 6.018 1.00 0.00 C ATOM 335 OE1 GLN A 24 7.104 -8.023 5.428 1.00 0.00 O ATOM 336 NE2 GLN A 24 6.651 -9.596 6.965 1.00 0.00 N ATOM 0 H GLN A 24 5.465 -9.326 2.702 1.00 0.00 H new ATOM 0 HA GLN A 24 3.980 -6.897 2.877 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.997 -6.568 5.325 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.384 -7.203 5.070 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.238 -8.705 6.614 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.535 -9.546 5.105 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.945 -10.168 7.428 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.632 -9.685 7.229 1.00 0.00 H new ATOM 345 N SER A 25 6.726 -7.474 2.052 1.00 0.00 N ATOM 346 CA SER A 25 8.058 -7.033 1.658 1.00 0.00 C ATOM 347 C SER A 25 7.979 -6.117 0.442 1.00 0.00 C ATOM 348 O SER A 25 8.596 -6.381 -0.591 1.00 0.00 O ATOM 349 CB SER A 25 8.949 -8.239 1.351 1.00 0.00 C ATOM 350 OG SER A 25 8.198 -9.295 0.777 1.00 0.00 O ATOM 0 H SER A 25 6.327 -8.199 1.455 1.00 0.00 H new ATOM 0 HA SER A 25 8.495 -6.476 2.487 1.00 0.00 H new ATOM 0 HB2 SER A 25 9.746 -7.942 0.669 1.00 0.00 H new ATOM 0 HB3 SER A 25 9.427 -8.585 2.268 1.00 0.00 H new ATOM 0 HG SER A 25 8.790 -10.053 0.589 1.00 0.00 H new ATOM 356 N TYR A 26 7.210 -5.042 0.571 1.00 0.00 N ATOM 357 CA TYR A 26 7.045 -4.088 -0.520 1.00 0.00 C ATOM 358 C TYR A 26 6.429 -4.764 -1.740 1.00 0.00 C ATOM 359 O TYR A 26 6.293 -5.988 -1.780 1.00 0.00 O ATOM 360 CB TYR A 26 8.393 -3.468 -0.893 1.00 0.00 C ATOM 361 CG TYR A 26 9.178 -2.958 0.294 1.00 0.00 C ATOM 362 CD1 TYR A 26 10.011 -3.803 1.016 1.00 0.00 C ATOM 363 CD2 TYR A 26 9.086 -1.630 0.693 1.00 0.00 C ATOM 364 CE1 TYR A 26 10.730 -3.341 2.101 1.00 0.00 C ATOM 365 CE2 TYR A 26 9.804 -1.160 1.778 1.00 0.00 C ATOM 366 CZ TYR A 26 10.623 -2.020 2.479 1.00 0.00 C ATOM 367 OH TYR A 26 11.338 -1.556 3.559 1.00 0.00 O ATOM 0 H TYR A 26 6.692 -4.809 1.418 1.00 0.00 H new ATOM 0 HA TYR A 26 6.372 -3.299 -0.183 1.00 0.00 H new ATOM 0 HB2 TYR A 26 8.991 -4.211 -1.420 1.00 0.00 H new ATOM 0 HB3 TYR A 26 8.224 -2.644 -1.587 1.00 0.00 H new ATOM 0 HD1 TYR A 26 10.098 -4.839 0.724 1.00 0.00 H new ATOM 0 HD2 TYR A 26 8.444 -0.954 0.147 1.00 0.00 H new ATOM 0 HE1 TYR A 26 11.373 -4.012 2.651 1.00 0.00 H new ATOM 0 HE2 TYR A 26 9.724 -0.125 2.075 1.00 0.00 H new ATOM 0 HH TYR A 26 11.150 -0.603 3.691 1.00 0.00 H new ATOM 377 N ARG A 27 6.056 -3.964 -2.733 1.00 0.00 N ATOM 378 CA ARG A 27 5.456 -4.487 -3.956 1.00 0.00 C ATOM 379 C ARG A 27 4.134 -5.192 -3.658 1.00 0.00 C ATOM 380 O ARG A 27 3.594 -5.079 -2.557 1.00 0.00 O ATOM 381 CB ARG A 27 6.422 -5.454 -4.650 1.00 0.00 C ATOM 382 CG ARG A 27 6.854 -4.992 -6.032 1.00 0.00 C ATOM 383 CD ARG A 27 5.960 -5.573 -7.117 1.00 0.00 C ATOM 384 NE ARG A 27 6.693 -5.819 -8.356 1.00 0.00 N ATOM 385 CZ ARG A 27 7.478 -6.876 -8.556 1.00 0.00 C ATOM 386 NH1 ARG A 27 7.635 -7.785 -7.602 1.00 0.00 N ATOM 387 NH2 ARG A 27 8.107 -7.025 -9.713 1.00 0.00 N ATOM 0 H ARG A 27 6.159 -2.949 -2.715 1.00 0.00 H new ATOM 0 HA ARG A 27 5.255 -3.647 -4.621 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.306 -5.582 -4.026 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.947 -6.431 -4.734 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.825 -3.903 -6.079 1.00 0.00 H new ATOM 0 HG3 ARG A 27 7.887 -5.291 -6.211 1.00 0.00 H new ATOM 0 HD2 ARG A 27 5.521 -6.506 -6.764 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.136 -4.887 -7.313 1.00 0.00 H new ATOM 0 HE ARG A 27 6.598 -5.141 -9.113 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.153 -7.676 -6.710 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.238 -8.592 -7.761 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.990 -6.330 -10.450 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.708 -7.835 -9.866 1.00 0.00 H new ATOM 401 N GLY A 28 3.619 -5.915 -4.647 1.00 0.00 N ATOM 402 CA GLY A 28 2.365 -6.626 -4.475 1.00 0.00 C ATOM 403 C GLY A 28 1.332 -6.234 -5.513 1.00 0.00 C ATOM 404 O GLY A 28 1.086 -5.050 -5.736 1.00 0.00 O ATOM 0 H GLY A 28 4.048 -6.021 -5.566 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.548 -7.699 -4.535 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.970 -6.425 -3.479 1.00 0.00 H new ATOM 408 N THR A 29 0.726 -7.230 -6.152 1.00 0.00 N ATOM 409 CA THR A 29 -0.284 -6.979 -7.175 1.00 0.00 C ATOM 410 C THR A 29 -1.637 -6.667 -6.544 1.00 0.00 C ATOM 411 O THR A 29 -2.102 -5.528 -6.578 1.00 0.00 O ATOM 412 CB THR A 29 -0.407 -8.186 -8.105 1.00 0.00 C ATOM 413 OG1 THR A 29 -0.870 -9.323 -7.397 1.00 0.00 O ATOM 414 CG2 THR A 29 0.897 -8.562 -8.773 1.00 0.00 C ATOM 0 H THR A 29 0.916 -8.217 -5.980 1.00 0.00 H new ATOM 0 HA THR A 29 0.032 -6.112 -7.755 1.00 0.00 H new ATOM 0 HB THR A 29 -1.118 -7.884 -8.874 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.943 -10.083 -8.011 1.00 0.00 H new ATOM 0 HG21 THR A 29 0.739 -9.426 -9.419 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.255 -7.723 -9.370 1.00 0.00 H new ATOM 0 HG23 THR A 29 1.638 -8.808 -8.012 1.00 0.00 H new ATOM 422 N LEU A 30 -2.266 -7.689 -5.967 1.00 0.00 N ATOM 423 CA LEU A 30 -3.571 -7.532 -5.325 1.00 0.00 C ATOM 424 C LEU A 30 -3.627 -6.286 -4.443 1.00 0.00 C ATOM 425 O LEU A 30 -3.016 -6.234 -3.377 1.00 0.00 O ATOM 426 CB LEU A 30 -3.922 -8.770 -4.494 1.00 0.00 C ATOM 427 CG LEU A 30 -3.068 -8.993 -3.243 1.00 0.00 C ATOM 428 CD1 LEU A 30 -3.233 -10.416 -2.739 1.00 0.00 C ATOM 429 CD2 LEU A 30 -1.605 -8.700 -3.530 1.00 0.00 C ATOM 0 H LEU A 30 -1.892 -8.637 -5.931 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.305 -7.415 -6.123 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.966 -8.697 -4.190 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.836 -9.650 -5.132 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.408 -8.306 -2.469 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.620 -10.560 -1.849 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.279 -10.595 -2.492 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.918 -11.115 -3.514 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.017 -8.865 -2.627 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.250 -9.361 -4.320 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.497 -7.663 -3.849 1.00 0.00 H new ATOM 441 N SER A 31 -4.376 -5.287 -4.898 1.00 0.00 N ATOM 442 CA SER A 31 -4.527 -4.041 -4.156 1.00 0.00 C ATOM 443 C SER A 31 -5.808 -4.052 -3.328 1.00 0.00 C ATOM 444 O SER A 31 -6.283 -3.003 -2.895 1.00 0.00 O ATOM 445 CB SER A 31 -4.544 -2.854 -5.120 1.00 0.00 C ATOM 446 OG SER A 31 -4.255 -1.642 -4.445 1.00 0.00 O ATOM 0 H SER A 31 -4.889 -5.317 -5.779 1.00 0.00 H new ATOM 0 HA SER A 31 -3.678 -3.944 -3.479 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.813 -3.015 -5.913 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.521 -2.784 -5.597 1.00 0.00 H new ATOM 0 HG SER A 31 -3.965 -1.838 -3.530 1.00 0.00 H new ATOM 452 N THR A 32 -6.367 -5.240 -3.113 1.00 0.00 N ATOM 453 CA THR A 32 -7.598 -5.380 -2.343 1.00 0.00 C ATOM 454 C THR A 32 -7.318 -5.317 -0.846 1.00 0.00 C ATOM 455 O THR A 32 -6.232 -4.918 -0.423 1.00 0.00 O ATOM 456 CB THR A 32 -8.291 -6.698 -2.692 1.00 0.00 C ATOM 457 OG1 THR A 32 -7.840 -7.190 -3.942 1.00 0.00 O ATOM 458 CG2 THR A 32 -9.797 -6.577 -2.762 1.00 0.00 C ATOM 0 H THR A 32 -5.986 -6.120 -3.462 1.00 0.00 H new ATOM 0 HA THR A 32 -8.256 -4.550 -2.602 1.00 0.00 H new ATOM 0 HB THR A 32 -8.032 -7.383 -1.885 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.295 -8.034 -4.145 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.229 -7.546 -3.014 1.00 0.00 H new ATOM 0 HG22 THR A 32 -10.181 -6.248 -1.796 1.00 0.00 H new ATOM 0 HG23 THR A 32 -10.068 -5.849 -3.527 1.00 0.00 H new ATOM 466 N THR A 33 -8.305 -5.710 -0.044 1.00 0.00 N ATOM 467 CA THR A 33 -8.162 -5.692 1.404 1.00 0.00 C ATOM 468 C THR A 33 -8.608 -7.012 2.023 1.00 0.00 C ATOM 469 O THR A 33 -7.781 -7.835 2.409 1.00 0.00 O ATOM 470 CB THR A 33 -8.963 -4.544 2.012 1.00 0.00 C ATOM 471 OG1 THR A 33 -10.253 -4.467 1.432 1.00 0.00 O ATOM 472 CG2 THR A 33 -8.302 -3.194 1.842 1.00 0.00 C ATOM 0 H THR A 33 -9.210 -6.044 -0.375 1.00 0.00 H new ATOM 0 HA THR A 33 -7.104 -5.547 1.624 1.00 0.00 H new ATOM 0 HB THR A 33 -9.022 -4.769 3.077 1.00 0.00 H new ATOM 0 HG1 THR A 33 -10.932 -4.601 2.126 1.00 0.00 H new ATOM 0 HG21 THR A 33 -8.925 -2.424 2.297 1.00 0.00 H new ATOM 0 HG22 THR A 33 -7.325 -3.204 2.326 1.00 0.00 H new ATOM 0 HG23 THR A 33 -8.179 -2.980 0.780 1.00 0.00 H new ATOM 480 N ILE A 34 -9.916 -7.205 2.139 1.00 0.00 N ATOM 481 CA ILE A 34 -10.438 -8.425 2.734 1.00 0.00 C ATOM 482 C ILE A 34 -11.738 -8.874 2.066 1.00 0.00 C ATOM 483 O ILE A 34 -11.882 -10.038 1.693 1.00 0.00 O ATOM 484 CB ILE A 34 -10.634 -8.248 4.263 1.00 0.00 C ATOM 485 CG1 ILE A 34 -10.203 -9.517 4.993 1.00 0.00 C ATOM 486 CG2 ILE A 34 -12.072 -7.885 4.623 1.00 0.00 C ATOM 487 CD1 ILE A 34 -8.709 -9.753 4.948 1.00 0.00 C ATOM 0 H ILE A 34 -10.626 -6.540 1.832 1.00 0.00 H new ATOM 0 HA ILE A 34 -9.702 -9.211 2.568 1.00 0.00 H new ATOM 0 HB ILE A 34 -10.007 -7.416 4.582 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -10.523 -9.457 6.033 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -10.713 -10.373 4.552 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -12.159 -7.772 5.704 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -12.343 -6.948 4.137 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -12.742 -8.676 4.286 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -8.469 -10.671 5.485 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.386 -9.845 3.911 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.194 -8.914 5.416 1.00 0.00 H new ATOM 499 N THR A 35 -12.678 -7.949 1.918 1.00 0.00 N ATOM 500 CA THR A 35 -13.959 -8.262 1.297 1.00 0.00 C ATOM 501 C THR A 35 -14.653 -6.995 0.813 1.00 0.00 C ATOM 502 O THR A 35 -15.880 -6.931 0.757 1.00 0.00 O ATOM 503 CB THR A 35 -14.862 -9.004 2.282 1.00 0.00 C ATOM 504 OG1 THR A 35 -14.164 -10.071 2.901 1.00 0.00 O ATOM 505 CG2 THR A 35 -16.104 -9.578 1.636 1.00 0.00 C ATOM 0 H THR A 35 -12.578 -6.979 2.218 1.00 0.00 H new ATOM 0 HA THR A 35 -13.768 -8.903 0.437 1.00 0.00 H new ATOM 0 HB THR A 35 -15.165 -8.257 3.015 1.00 0.00 H new ATOM 0 HG1 THR A 35 -13.467 -10.400 2.296 1.00 0.00 H new ATOM 0 HG21 THR A 35 -16.702 -10.092 2.389 1.00 0.00 H new ATOM 0 HG22 THR A 35 -16.691 -8.772 1.195 1.00 0.00 H new ATOM 0 HG23 THR A 35 -15.816 -10.285 0.858 1.00 0.00 H new ATOM 513 N GLY A 36 -13.860 -5.986 0.472 1.00 0.00 N ATOM 514 CA GLY A 36 -14.422 -4.734 0.005 1.00 0.00 C ATOM 515 C GLY A 36 -13.797 -4.260 -1.289 1.00 0.00 C ATOM 516 O GLY A 36 -14.001 -4.860 -2.344 1.00 0.00 O ATOM 0 H GLY A 36 -12.841 -6.013 0.511 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -15.496 -4.853 -0.137 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -14.285 -3.971 0.771 1.00 0.00 H new ATOM 520 N ARG A 37 -13.038 -3.176 -1.206 1.00 0.00 N ATOM 521 CA ARG A 37 -12.382 -2.610 -2.376 1.00 0.00 C ATOM 522 C ARG A 37 -10.868 -2.565 -2.179 1.00 0.00 C ATOM 523 O ARG A 37 -10.311 -3.346 -1.407 1.00 0.00 O ATOM 524 CB ARG A 37 -12.926 -1.206 -2.649 1.00 0.00 C ATOM 525 CG ARG A 37 -14.438 -1.100 -2.521 1.00 0.00 C ATOM 526 CD ARG A 37 -14.845 -0.507 -1.180 1.00 0.00 C ATOM 527 NE ARG A 37 -15.258 -1.537 -0.230 1.00 0.00 N ATOM 528 CZ ARG A 37 -16.455 -2.119 -0.241 1.00 0.00 C ATOM 529 NH1 ARG A 37 -17.360 -1.777 -1.151 1.00 0.00 N ATOM 530 NH2 ARG A 37 -16.748 -3.046 0.661 1.00 0.00 N ATOM 0 H ARG A 37 -12.861 -2.670 -0.338 1.00 0.00 H new ATOM 0 HA ARG A 37 -12.593 -3.246 -3.236 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -12.462 -0.505 -1.956 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -12.633 -0.902 -3.654 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -14.830 -0.480 -3.328 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.884 -2.088 -2.633 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -14.010 0.056 -0.764 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -15.663 0.198 -1.328 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.590 -1.827 0.484 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -17.140 -1.065 -1.847 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -18.275 -2.227 -1.154 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -16.056 -3.312 1.362 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -17.665 -3.493 0.654 1.00 0.00 H new ATOM 544 N THR A 38 -10.203 -1.650 -2.883 1.00 0.00 N ATOM 545 CA THR A 38 -8.757 -1.507 -2.787 1.00 0.00 C ATOM 546 C THR A 38 -8.314 -1.299 -1.346 1.00 0.00 C ATOM 547 O THR A 38 -9.103 -1.435 -0.412 1.00 0.00 O ATOM 548 CB THR A 38 -8.288 -0.323 -3.634 1.00 0.00 C ATOM 549 OG1 THR A 38 -8.743 0.913 -3.093 1.00 0.00 O ATOM 550 CG2 THR A 38 -8.762 -0.392 -5.067 1.00 0.00 C ATOM 0 H THR A 38 -10.647 -0.996 -3.527 1.00 0.00 H new ATOM 0 HA THR A 38 -8.309 -2.429 -3.158 1.00 0.00 H new ATOM 0 HB THR A 38 -7.200 -0.379 -3.617 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.007 1.560 -3.092 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.395 0.477 -5.614 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.381 -1.301 -5.533 1.00 0.00 H new ATOM 0 HG23 THR A 38 -9.852 -0.402 -5.090 1.00 0.00 H new ATOM 558 N CYS A 39 -7.043 -0.947 -1.179 1.00 0.00 N ATOM 559 CA CYS A 39 -6.485 -0.692 0.140 1.00 0.00 C ATOM 560 C CYS A 39 -6.058 0.772 0.273 1.00 0.00 C ATOM 561 O CYS A 39 -5.197 1.105 1.084 1.00 0.00 O ATOM 562 CB CYS A 39 -5.293 -1.611 0.407 1.00 0.00 C ATOM 563 SG CYS A 39 -5.132 -2.121 2.150 1.00 0.00 S ATOM 0 H CYS A 39 -6.380 -0.832 -1.945 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.259 -0.898 0.879 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.386 -2.501 -0.215 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.379 -1.103 0.101 1.00 0.00 H new ATOM 568 N GLN A 40 -6.667 1.643 -0.534 1.00 0.00 N ATOM 569 CA GLN A 40 -6.349 3.070 -0.510 1.00 0.00 C ATOM 570 C GLN A 40 -4.905 3.318 -0.913 1.00 0.00 C ATOM 571 O GLN A 40 -4.006 2.555 -0.555 1.00 0.00 O ATOM 572 CB GLN A 40 -6.604 3.656 0.880 1.00 0.00 C ATOM 573 CG GLN A 40 -6.732 5.171 0.887 1.00 0.00 C ATOM 574 CD GLN A 40 -7.740 5.679 -0.126 1.00 0.00 C ATOM 575 OE1 GLN A 40 -7.343 6.677 -0.907 1.00 0.00 O flip ATOM 576 NE2 GLN A 40 -8.863 5.181 -0.207 1.00 0.00 N flip ATOM 0 H GLN A 40 -7.383 1.384 -1.212 1.00 0.00 H new ATOM 0 HA GLN A 40 -7.000 3.564 -1.231 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.517 3.221 1.287 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.789 3.365 1.543 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -7.026 5.502 1.883 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.758 5.615 0.678 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -9.127 4.415 0.413 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -9.529 5.534 -0.894 1.00 0.00 H new ATOM 585 N SER A 41 -4.689 4.393 -1.660 1.00 0.00 N ATOM 586 CA SER A 41 -3.353 4.751 -2.112 1.00 0.00 C ATOM 587 C SER A 41 -2.679 5.683 -1.116 1.00 0.00 C ATOM 588 O SER A 41 -3.342 6.463 -0.431 1.00 0.00 O ATOM 589 CB SER A 41 -3.409 5.410 -3.494 1.00 0.00 C ATOM 590 OG SER A 41 -4.744 5.509 -3.964 1.00 0.00 O ATOM 0 H SER A 41 -5.423 5.032 -1.965 1.00 0.00 H new ATOM 0 HA SER A 41 -2.765 3.836 -2.185 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.964 6.404 -3.444 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.815 4.830 -4.200 1.00 0.00 H new ATOM 0 HG SER A 41 -4.832 5.016 -4.806 1.00 0.00 H new ATOM 596 N TRP A 42 -1.358 5.603 -1.048 1.00 0.00 N ATOM 597 CA TRP A 42 -0.587 6.447 -0.146 1.00 0.00 C ATOM 598 C TRP A 42 -0.342 7.804 -0.786 1.00 0.00 C ATOM 599 O TRP A 42 0.801 8.207 -1.006 1.00 0.00 O ATOM 600 CB TRP A 42 0.745 5.785 0.193 1.00 0.00 C ATOM 601 CG TRP A 42 0.627 4.322 0.505 1.00 0.00 C ATOM 602 CD1 TRP A 42 0.407 3.314 -0.386 1.00 0.00 C ATOM 603 CD2 TRP A 42 0.729 3.705 1.793 1.00 0.00 C ATOM 604 NE1 TRP A 42 0.358 2.106 0.266 1.00 0.00 N ATOM 605 CE2 TRP A 42 0.555 2.320 1.605 1.00 0.00 C ATOM 606 CE3 TRP A 42 0.949 4.187 3.086 1.00 0.00 C ATOM 607 CZ2 TRP A 42 0.595 1.414 2.661 1.00 0.00 C ATOM 608 CZ3 TRP A 42 0.988 3.286 4.134 1.00 0.00 C ATOM 609 CH2 TRP A 42 0.812 1.913 3.916 1.00 0.00 C ATOM 0 H TRP A 42 -0.797 4.961 -1.608 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.155 6.583 0.774 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.429 5.915 -0.645 1.00 0.00 H new ATOM 0 HB3 TRP A 42 1.188 6.296 1.048 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.288 3.446 -1.451 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.201 1.199 -0.174 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.086 5.243 3.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 0.460 0.355 2.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.157 3.647 5.138 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.848 1.235 4.756 1.00 0.00 H new ATOM 620 N SER A 43 -1.431 8.496 -1.089 1.00 0.00 N ATOM 621 CA SER A 43 -1.372 9.812 -1.721 1.00 0.00 C ATOM 622 C SER A 43 -2.728 10.195 -2.307 1.00 0.00 C ATOM 623 O SER A 43 -2.992 11.371 -2.553 1.00 0.00 O ATOM 624 CB SER A 43 -0.309 9.840 -2.826 1.00 0.00 C ATOM 625 OG SER A 43 -0.528 10.919 -3.719 1.00 0.00 O ATOM 0 H SER A 43 -2.378 8.165 -0.906 1.00 0.00 H new ATOM 0 HA SER A 43 -1.102 10.535 -0.951 1.00 0.00 H new ATOM 0 HB2 SER A 43 0.681 9.929 -2.380 1.00 0.00 H new ATOM 0 HB3 SER A 43 -0.327 8.899 -3.376 1.00 0.00 H new ATOM 0 HG SER A 43 0.164 10.915 -4.413 1.00 0.00 H new ATOM 631 N SER A 44 -3.588 9.201 -2.533 1.00 0.00 N ATOM 632 CA SER A 44 -4.908 9.461 -3.095 1.00 0.00 C ATOM 633 C SER A 44 -5.858 9.986 -2.024 1.00 0.00 C ATOM 634 O SER A 44 -6.625 9.227 -1.431 1.00 0.00 O ATOM 635 CB SER A 44 -5.481 8.191 -3.724 1.00 0.00 C ATOM 636 OG SER A 44 -4.742 7.814 -4.873 1.00 0.00 O ATOM 0 H SER A 44 -3.394 8.219 -2.337 1.00 0.00 H new ATOM 0 HA SER A 44 -4.802 10.221 -3.869 1.00 0.00 H new ATOM 0 HB2 SER A 44 -5.465 7.381 -2.995 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.524 8.354 -3.996 1.00 0.00 H new ATOM 0 HG SER A 44 -4.778 6.841 -4.980 1.00 0.00 H new ATOM 642 N MET A 45 -5.800 11.293 -1.782 1.00 0.00 N ATOM 643 CA MET A 45 -6.651 11.927 -0.784 1.00 0.00 C ATOM 644 C MET A 45 -7.963 12.393 -1.403 1.00 0.00 C ATOM 645 O MET A 45 -8.009 13.406 -2.098 1.00 0.00 O ATOM 646 CB MET A 45 -5.928 13.116 -0.148 1.00 0.00 C ATOM 647 CG MET A 45 -5.049 12.734 1.031 1.00 0.00 C ATOM 648 SD MET A 45 -3.290 12.814 0.647 1.00 0.00 S ATOM 649 CE MET A 45 -2.582 12.340 2.220 1.00 0.00 C ATOM 0 H MET A 45 -5.170 11.933 -2.266 1.00 0.00 H new ATOM 0 HA MET A 45 -6.874 11.189 -0.014 1.00 0.00 H new ATOM 0 HB2 MET A 45 -5.314 13.604 -0.905 1.00 0.00 H new ATOM 0 HB3 MET A 45 -6.667 13.846 0.182 1.00 0.00 H new ATOM 0 HG2 MET A 45 -5.264 13.398 1.868 1.00 0.00 H new ATOM 0 HG3 MET A 45 -5.300 11.723 1.353 1.00 0.00 H new ATOM 0 HE1 MET A 45 -2.098 13.204 2.676 1.00 0.00 H new ATOM 0 HE2 MET A 45 -3.370 11.975 2.879 1.00 0.00 H new ATOM 0 HE3 MET A 45 -1.845 11.552 2.065 1.00 0.00 H new ATOM 659 N THR A 46 -9.030 11.648 -1.139 1.00 0.00 N ATOM 660 CA THR A 46 -10.348 11.989 -1.667 1.00 0.00 C ATOM 661 C THR A 46 -11.458 11.507 -0.730 1.00 0.00 C ATOM 662 O THR A 46 -12.188 12.320 -0.163 1.00 0.00 O ATOM 663 CB THR A 46 -10.539 11.404 -3.071 1.00 0.00 C ATOM 664 OG1 THR A 46 -9.395 10.670 -3.475 1.00 0.00 O ATOM 665 CG2 THR A 46 -10.800 12.459 -4.123 1.00 0.00 C ATOM 0 H THR A 46 -9.010 10.806 -0.564 1.00 0.00 H new ATOM 0 HA THR A 46 -10.410 13.075 -1.735 1.00 0.00 H new ATOM 0 HB THR A 46 -11.413 10.757 -2.997 1.00 0.00 H new ATOM 0 HG1 THR A 46 -9.541 10.305 -4.373 1.00 0.00 H new ATOM 0 HG21 THR A 46 -10.926 11.981 -5.094 1.00 0.00 H new ATOM 0 HG22 THR A 46 -11.706 13.010 -3.869 1.00 0.00 H new ATOM 0 HG23 THR A 46 -9.956 13.148 -4.165 1.00 0.00 H new ATOM 673 N PRO A 47 -11.604 10.180 -0.549 1.00 0.00 N ATOM 674 CA PRO A 47 -12.635 9.619 0.327 1.00 0.00 C ATOM 675 C PRO A 47 -12.271 9.740 1.803 1.00 0.00 C ATOM 676 O PRO A 47 -13.139 9.953 2.651 1.00 0.00 O ATOM 677 CB PRO A 47 -12.685 8.153 -0.093 1.00 0.00 C ATOM 678 CG PRO A 47 -11.302 7.852 -0.553 1.00 0.00 C ATOM 679 CD PRO A 47 -10.785 9.122 -1.178 1.00 0.00 C ATOM 0 HA PRO A 47 -13.587 10.141 0.228 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -12.976 7.511 0.739 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -13.412 7.992 -0.889 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -10.672 7.544 0.281 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -11.300 7.034 -1.273 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -9.723 9.264 -0.976 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.905 9.113 -2.261 1.00 0.00 H new ATOM 687 N HIS A 48 -10.984 9.596 2.103 1.00 0.00 N ATOM 688 CA HIS A 48 -10.506 9.685 3.478 1.00 0.00 C ATOM 689 C HIS A 48 -9.008 9.975 3.516 1.00 0.00 C ATOM 690 O HIS A 48 -8.303 9.781 2.527 1.00 0.00 O ATOM 691 CB HIS A 48 -10.803 8.384 4.229 1.00 0.00 C ATOM 692 CG HIS A 48 -10.659 7.155 3.385 1.00 0.00 C ATOM 693 ND1 HIS A 48 -11.576 6.457 2.673 1.00 0.00 N flip ATOM 694 CD2 HIS A 48 -9.458 6.505 3.198 1.00 0.00 C flip ATOM 695 CE1 HIS A 48 -10.918 5.410 2.077 1.00 0.00 C flip ATOM 696 NE2 HIS A 48 -9.641 5.462 2.409 1.00 0.00 N flip ATOM 0 H HIS A 48 -10.254 9.417 1.413 1.00 0.00 H new ATOM 0 HA HIS A 48 -11.030 10.507 3.966 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.132 8.307 5.084 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -11.818 8.426 4.623 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.570 6.670 2.594 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.514 6.803 3.630 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -11.371 4.665 1.440 1.00 0.00 H new ATOM 705 N TRP A 49 -8.528 10.439 4.666 1.00 0.00 N ATOM 706 CA TRP A 49 -7.113 10.752 4.834 1.00 0.00 C ATOM 707 C TRP A 49 -6.317 9.497 5.175 1.00 0.00 C ATOM 708 O TRP A 49 -6.099 9.186 6.347 1.00 0.00 O ATOM 709 CB TRP A 49 -6.925 11.804 5.929 1.00 0.00 C ATOM 710 CG TRP A 49 -6.934 13.210 5.409 1.00 0.00 C ATOM 711 CD1 TRP A 49 -8.019 14.026 5.274 1.00 0.00 C ATOM 712 CD2 TRP A 49 -5.804 13.965 4.955 1.00 0.00 C ATOM 713 NE1 TRP A 49 -7.635 15.242 4.765 1.00 0.00 N ATOM 714 CE2 TRP A 49 -6.281 15.230 4.560 1.00 0.00 C ATOM 715 CE3 TRP A 49 -4.436 13.698 4.843 1.00 0.00 C ATOM 716 CZ2 TRP A 49 -5.442 16.220 4.064 1.00 0.00 C ATOM 717 CZ3 TRP A 49 -3.603 14.685 4.351 1.00 0.00 C ATOM 718 CH2 TRP A 49 -4.108 15.934 3.967 1.00 0.00 C ATOM 0 H TRP A 49 -9.098 10.606 5.495 1.00 0.00 H new ATOM 0 HA TRP A 49 -6.741 11.153 3.891 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -7.717 11.693 6.670 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -5.981 11.620 6.442 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -9.033 13.755 5.530 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -8.257 16.027 4.571 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -4.038 12.738 5.136 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -5.830 17.183 3.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -2.545 14.490 4.261 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -3.431 16.685 3.587 1.00 0.00 H new ATOM 729 N HIS A 50 -5.887 8.779 4.142 1.00 0.00 N ATOM 730 CA HIS A 50 -5.115 7.551 4.323 1.00 0.00 C ATOM 731 C HIS A 50 -3.947 7.769 5.283 1.00 0.00 C ATOM 732 O HIS A 50 -3.838 7.094 6.306 1.00 0.00 O ATOM 733 CB HIS A 50 -4.592 7.042 2.975 1.00 0.00 C ATOM 734 CG HIS A 50 -4.183 8.132 2.030 1.00 0.00 C ATOM 735 ND1 HIS A 50 -4.896 8.817 1.105 1.00 0.00 N flip ATOM 736 CD2 HIS A 50 -2.901 8.637 1.973 1.00 0.00 C flip ATOM 737 CE1 HIS A 50 -4.043 9.715 0.516 1.00 0.00 C flip ATOM 738 NE2 HIS A 50 -2.845 9.588 1.058 1.00 0.00 N flip ATOM 0 H HIS A 50 -6.060 9.026 3.168 1.00 0.00 H new ATOM 0 HA HIS A 50 -5.780 6.802 4.754 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -3.738 6.388 3.151 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -5.365 6.436 2.502 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -5.884 8.689 0.887 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.072 8.307 2.581 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.308 10.413 -0.264 1.00 0.00 H new ATOM 747 N ARG A 51 -3.079 8.715 4.945 1.00 0.00 N ATOM 748 CA ARG A 51 -1.919 9.024 5.774 1.00 0.00 C ATOM 749 C ARG A 51 -1.188 10.241 5.243 1.00 0.00 C ATOM 750 O ARG A 51 -1.565 10.794 4.211 1.00 0.00 O ATOM 751 CB ARG A 51 -0.957 7.829 5.863 1.00 0.00 C ATOM 752 CG ARG A 51 -1.021 6.868 4.678 1.00 0.00 C ATOM 753 CD ARG A 51 -1.083 5.419 5.136 1.00 0.00 C ATOM 754 NE ARG A 51 -2.024 5.229 6.238 1.00 0.00 N ATOM 755 CZ ARG A 51 -2.059 4.143 7.009 1.00 0.00 C ATOM 756 NH1 ARG A 51 -1.219 3.139 6.791 1.00 0.00 N ATOM 757 NH2 ARG A 51 -2.935 4.062 7.999 1.00 0.00 N ATOM 0 H ARG A 51 -3.156 9.283 4.101 1.00 0.00 H new ATOM 0 HA ARG A 51 -2.284 9.242 6.778 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.062 8.206 5.953 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -1.173 7.274 6.776 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.897 7.096 4.071 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -0.147 7.013 4.044 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -1.375 4.787 4.298 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -0.090 5.095 5.448 1.00 0.00 H new ATOM 0 HE ARG A 51 -2.695 5.973 6.428 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -0.542 3.196 6.030 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -1.250 2.310 7.384 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -3.583 4.831 8.171 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -2.962 3.231 8.589 1.00 0.00 H new ATOM 771 N ARG A 52 -0.138 10.658 5.955 1.00 0.00 N ATOM 772 CA ARG A 52 0.650 11.817 5.547 1.00 0.00 C ATOM 773 C ARG A 52 0.892 11.775 4.041 1.00 0.00 C ATOM 774 O ARG A 52 0.058 12.246 3.278 1.00 0.00 O ATOM 775 CB ARG A 52 1.975 11.862 6.312 1.00 0.00 C ATOM 776 CG ARG A 52 1.919 12.705 7.575 1.00 0.00 C ATOM 777 CD ARG A 52 0.876 12.182 8.549 1.00 0.00 C ATOM 778 NE ARG A 52 1.349 11.011 9.282 1.00 0.00 N ATOM 779 CZ ARG A 52 2.274 11.057 10.236 1.00 0.00 C ATOM 780 NH1 ARG A 52 2.830 12.214 10.575 1.00 0.00 N ATOM 781 NH2 ARG A 52 2.648 9.945 10.854 1.00 0.00 N ATOM 0 H ARG A 52 0.183 10.210 6.813 1.00 0.00 H new ATOM 0 HA ARG A 52 0.095 12.724 5.785 1.00 0.00 H new ATOM 0 HB2 ARG A 52 2.267 10.846 6.576 1.00 0.00 H new ATOM 0 HB3 ARG A 52 2.751 12.257 5.656 1.00 0.00 H new ATOM 0 HG2 ARG A 52 2.897 12.708 8.055 1.00 0.00 H new ATOM 0 HG3 ARG A 52 1.689 13.738 7.314 1.00 0.00 H new ATOM 0 HD2 ARG A 52 0.613 12.969 9.255 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -0.032 11.926 8.004 1.00 0.00 H new ATOM 0 HE ARG A 52 0.946 10.104 9.048 1.00 0.00 H new ATOM 0 HH11 ARG A 52 2.548 13.073 10.103 1.00 0.00 H new ATOM 0 HH12 ARG A 52 3.539 12.244 11.308 1.00 0.00 H new ATOM 0 HH21 ARG A 52 2.226 9.052 10.598 1.00 0.00 H new ATOM 0 HH22 ARG A 52 3.358 9.982 11.586 1.00 0.00 H new ATOM 795 N ILE A 53 2.018 11.183 3.628 1.00 0.00 N ATOM 796 CA ILE A 53 2.373 11.038 2.214 1.00 0.00 C ATOM 797 C ILE A 53 3.865 10.891 2.027 1.00 0.00 C ATOM 798 O ILE A 53 4.644 11.218 2.916 1.00 0.00 O ATOM 799 CB ILE A 53 1.914 12.217 1.331 1.00 0.00 C ATOM 800 CG1 ILE A 53 2.162 13.556 2.038 1.00 0.00 C ATOM 801 CG2 ILE A 53 0.460 12.036 0.934 1.00 0.00 C ATOM 802 CD1 ILE A 53 2.065 14.755 1.117 1.00 0.00 C ATOM 0 H ILE A 53 2.709 10.791 4.267 1.00 0.00 H new ATOM 0 HA ILE A 53 1.847 10.138 1.898 1.00 0.00 H new ATOM 0 HB ILE A 53 2.506 12.230 0.416 1.00 0.00 H new ATOM 0 HG12 ILE A 53 1.440 13.670 2.846 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.151 13.538 2.495 1.00 0.00 H new ATOM 0 HG21 ILE A 53 0.146 12.873 0.311 1.00 0.00 H new ATOM 0 HG22 ILE A 53 0.348 11.107 0.376 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -0.160 11.998 1.830 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.252 15.666 1.685 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.806 14.665 0.323 1.00 0.00 H new ATOM 0 HD13 ILE A 53 1.068 14.798 0.680 1.00 0.00 H new ATOM 814 N PRO A 54 4.276 10.396 0.849 1.00 0.00 N ATOM 815 CA PRO A 54 5.689 10.208 0.502 1.00 0.00 C ATOM 816 C PRO A 54 6.500 11.495 0.653 1.00 0.00 C ATOM 817 O PRO A 54 7.086 11.996 -0.308 1.00 0.00 O ATOM 818 CB PRO A 54 5.636 9.767 -0.968 1.00 0.00 C ATOM 819 CG PRO A 54 4.278 10.153 -1.438 1.00 0.00 C ATOM 820 CD PRO A 54 3.393 9.981 -0.252 1.00 0.00 C ATOM 0 HA PRO A 54 6.181 9.489 1.157 1.00 0.00 H new ATOM 0 HB2 PRO A 54 6.411 10.259 -1.556 1.00 0.00 H new ATOM 0 HB3 PRO A 54 5.796 8.693 -1.064 1.00 0.00 H new ATOM 0 HG2 PRO A 54 4.262 11.183 -1.795 1.00 0.00 H new ATOM 0 HG3 PRO A 54 3.954 9.523 -2.266 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.500 10.603 -0.315 1.00 0.00 H new ATOM 0 HD3 PRO A 54 3.057 8.950 -0.139 1.00 0.00 H new ATOM 828 N LEU A 55 6.524 12.016 1.873 1.00 0.00 N ATOM 829 CA LEU A 55 7.248 13.236 2.192 1.00 0.00 C ATOM 830 C LEU A 55 7.843 13.132 3.598 1.00 0.00 C ATOM 831 O LEU A 55 8.979 13.543 3.834 1.00 0.00 O ATOM 832 CB LEU A 55 6.315 14.447 2.073 1.00 0.00 C ATOM 833 CG LEU A 55 5.643 14.892 3.372 1.00 0.00 C ATOM 834 CD1 LEU A 55 6.606 15.730 4.194 1.00 0.00 C ATOM 835 CD2 LEU A 55 4.364 15.662 3.078 1.00 0.00 C ATOM 0 H LEU A 55 6.040 11.602 2.670 1.00 0.00 H new ATOM 0 HA LEU A 55 8.066 13.370 1.484 1.00 0.00 H new ATOM 0 HB2 LEU A 55 6.886 15.285 1.674 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.539 14.215 1.344 1.00 0.00 H new ATOM 0 HG LEU A 55 5.374 14.008 3.950 1.00 0.00 H new ATOM 0 HD11 LEU A 55 6.119 16.043 5.118 1.00 0.00 H new ATOM 0 HD12 LEU A 55 7.490 15.139 4.432 1.00 0.00 H new ATOM 0 HD13 LEU A 55 6.901 16.610 3.623 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.901 15.970 4.016 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.599 16.544 2.483 1.00 0.00 H new ATOM 0 HD23 LEU A 55 3.674 15.024 2.525 1.00 0.00 H new ATOM 847 N TYR A 56 7.066 12.569 4.521 1.00 0.00 N ATOM 848 CA TYR A 56 7.511 12.395 5.898 1.00 0.00 C ATOM 849 C TYR A 56 8.416 11.172 6.009 1.00 0.00 C ATOM 850 O TYR A 56 9.407 11.184 6.739 1.00 0.00 O ATOM 851 CB TYR A 56 6.306 12.248 6.837 1.00 0.00 C ATOM 852 CG TYR A 56 5.598 10.916 6.716 1.00 0.00 C ATOM 853 CD1 TYR A 56 4.692 10.680 5.691 1.00 0.00 C ATOM 854 CD2 TYR A 56 5.846 9.889 7.620 1.00 0.00 C ATOM 855 CE1 TYR A 56 4.051 9.462 5.569 1.00 0.00 C ATOM 856 CE2 TYR A 56 5.208 8.669 7.505 1.00 0.00 C ATOM 857 CZ TYR A 56 4.313 8.460 6.478 1.00 0.00 C ATOM 858 OH TYR A 56 3.676 7.245 6.360 1.00 0.00 O ATOM 0 H TYR A 56 6.123 12.225 4.338 1.00 0.00 H new ATOM 0 HA TYR A 56 8.076 13.279 6.194 1.00 0.00 H new ATOM 0 HB2 TYR A 56 6.641 12.379 7.866 1.00 0.00 H new ATOM 0 HB3 TYR A 56 5.595 13.047 6.629 1.00 0.00 H new ATOM 0 HD1 TYR A 56 4.484 11.462 4.976 1.00 0.00 H new ATOM 0 HD2 TYR A 56 6.549 10.048 8.425 1.00 0.00 H new ATOM 0 HE1 TYR A 56 3.348 9.296 4.766 1.00 0.00 H new ATOM 0 HE2 TYR A 56 5.410 7.882 8.217 1.00 0.00 H new ATOM 0 HH TYR A 56 3.973 6.649 7.079 1.00 0.00 H new ATOM 868 N TYR A 57 8.069 10.118 5.272 1.00 0.00 N ATOM 869 CA TYR A 57 8.857 8.888 5.283 1.00 0.00 C ATOM 870 C TYR A 57 9.690 8.770 4.011 1.00 0.00 C ATOM 871 O TYR A 57 9.320 9.302 2.965 1.00 0.00 O ATOM 872 CB TYR A 57 7.950 7.661 5.433 1.00 0.00 C ATOM 873 CG TYR A 57 7.149 7.327 4.190 1.00 0.00 C ATOM 874 CD1 TYR A 57 6.127 8.160 3.758 1.00 0.00 C ATOM 875 CD2 TYR A 57 7.413 6.178 3.456 1.00 0.00 C ATOM 876 CE1 TYR A 57 5.391 7.861 2.629 1.00 0.00 C ATOM 877 CE2 TYR A 57 6.682 5.872 2.323 1.00 0.00 C ATOM 878 CZ TYR A 57 5.672 6.716 1.915 1.00 0.00 C ATOM 879 OH TYR A 57 4.942 6.419 0.788 1.00 0.00 O ATOM 0 H TYR A 57 7.251 10.091 4.663 1.00 0.00 H new ATOM 0 HA TYR A 57 9.530 8.929 6.139 1.00 0.00 H new ATOM 0 HB2 TYR A 57 8.563 6.800 5.699 1.00 0.00 H new ATOM 0 HB3 TYR A 57 7.262 7.831 6.261 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.903 9.058 4.315 1.00 0.00 H new ATOM 0 HD2 TYR A 57 8.202 5.513 3.775 1.00 0.00 H new ATOM 0 HE1 TYR A 57 4.599 8.521 2.307 1.00 0.00 H new ATOM 0 HE2 TYR A 57 6.901 4.976 1.761 1.00 0.00 H new ATOM 0 HH TYR A 57 5.450 6.679 -0.009 1.00 0.00 H new ATOM 889 N PRO A 58 10.826 8.056 4.080 1.00 0.00 N ATOM 890 CA PRO A 58 11.700 7.862 2.922 1.00 0.00 C ATOM 891 C PRO A 58 10.946 7.252 1.748 1.00 0.00 C ATOM 892 O PRO A 58 10.556 6.086 1.790 1.00 0.00 O ATOM 893 CB PRO A 58 12.783 6.899 3.430 1.00 0.00 C ATOM 894 CG PRO A 58 12.240 6.322 4.696 1.00 0.00 C ATOM 895 CD PRO A 58 11.339 7.374 5.275 1.00 0.00 C ATOM 0 HA PRO A 58 12.107 8.803 2.553 1.00 0.00 H new ATOM 0 HB2 PRO A 58 12.988 6.117 2.698 1.00 0.00 H new ATOM 0 HB3 PRO A 58 13.722 7.423 3.608 1.00 0.00 H new ATOM 0 HG2 PRO A 58 11.690 5.401 4.501 1.00 0.00 H new ATOM 0 HG3 PRO A 58 13.044 6.073 5.388 1.00 0.00 H new ATOM 0 HD2 PRO A 58 10.535 6.937 5.868 1.00 0.00 H new ATOM 0 HD3 PRO A 58 11.882 8.057 5.929 1.00 0.00 H new ATOM 903 N ASN A 59 10.735 8.052 0.705 1.00 0.00 N ATOM 904 CA ASN A 59 10.017 7.599 -0.485 1.00 0.00 C ATOM 905 C ASN A 59 10.465 6.199 -0.900 1.00 0.00 C ATOM 906 O ASN A 59 11.475 6.034 -1.582 1.00 0.00 O ATOM 907 CB ASN A 59 10.226 8.583 -1.638 1.00 0.00 C ATOM 908 CG ASN A 59 10.004 10.024 -1.218 1.00 0.00 C ATOM 909 OD1 ASN A 59 9.003 10.252 -0.373 1.00 0.00 O flip ATOM 910 ND2 ASN A 59 10.726 10.925 -1.648 1.00 0.00 N flip ATOM 0 H ASN A 59 11.052 9.020 0.660 1.00 0.00 H new ATOM 0 HA ASN A 59 8.955 7.557 -0.242 1.00 0.00 H new ATOM 0 HB2 ASN A 59 11.238 8.473 -2.027 1.00 0.00 H new ATOM 0 HB3 ASN A 59 9.544 8.335 -2.451 1.00 0.00 H new ATOM 0 HD21 ASN A 59 11.484 10.707 -2.295 1.00 0.00 H new ATOM 0 HD22 ASN A 59 10.566 11.889 -1.357 1.00 0.00 H new ATOM 917 N ALA A 60 9.703 5.195 -0.472 1.00 0.00 N ATOM 918 CA ALA A 60 10.016 3.807 -0.785 1.00 0.00 C ATOM 919 C ALA A 60 9.329 3.348 -2.071 1.00 0.00 C ATOM 920 O ALA A 60 9.225 2.151 -2.334 1.00 0.00 O ATOM 921 CB ALA A 60 9.619 2.910 0.378 1.00 0.00 C ATOM 0 H ALA A 60 8.863 5.320 0.093 1.00 0.00 H new ATOM 0 HA ALA A 60 11.092 3.734 -0.945 1.00 0.00 H new ATOM 0 HB1 ALA A 60 9.856 1.874 0.136 1.00 0.00 H new ATOM 0 HB2 ALA A 60 10.167 3.209 1.271 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.549 3.004 0.561 1.00 0.00 H new ATOM 927 N GLY A 61 8.866 4.306 -2.871 1.00 0.00 N ATOM 928 CA GLY A 61 8.201 3.973 -4.117 1.00 0.00 C ATOM 929 C GLY A 61 6.997 3.074 -3.923 1.00 0.00 C ATOM 930 O GLY A 61 6.928 1.989 -4.498 1.00 0.00 O ATOM 0 H GLY A 61 8.940 5.305 -2.678 1.00 0.00 H new ATOM 0 HA2 GLY A 61 7.886 4.892 -4.611 1.00 0.00 H new ATOM 0 HA3 GLY A 61 8.911 3.481 -4.782 1.00 0.00 H new ATOM 934 N LEU A 62 6.043 3.525 -3.115 1.00 0.00 N ATOM 935 CA LEU A 62 4.836 2.747 -2.862 1.00 0.00 C ATOM 936 C LEU A 62 4.069 2.524 -4.162 1.00 0.00 C ATOM 937 O LEU A 62 4.012 3.406 -5.018 1.00 0.00 O ATOM 938 CB LEU A 62 3.950 3.452 -1.831 1.00 0.00 C ATOM 939 CG LEU A 62 4.636 3.791 -0.502 1.00 0.00 C ATOM 940 CD1 LEU A 62 3.600 4.102 0.568 1.00 0.00 C ATOM 941 CD2 LEU A 62 5.536 2.649 -0.049 1.00 0.00 C ATOM 0 H LEU A 62 6.082 4.420 -2.627 1.00 0.00 H new ATOM 0 HA LEU A 62 5.126 1.777 -2.459 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.571 4.374 -2.271 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.087 2.819 -1.625 1.00 0.00 H new ATOM 0 HG LEU A 62 5.255 4.675 -0.657 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.104 4.340 1.504 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.997 4.954 0.254 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.956 3.235 0.713 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.011 2.913 0.896 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.939 1.747 0.085 1.00 0.00 H new ATOM 0 HD23 LEU A 62 6.302 2.469 -0.803 1.00 0.00 H new ATOM 953 N THR A 63 3.496 1.335 -4.312 1.00 0.00 N ATOM 954 CA THR A 63 2.752 0.993 -5.520 1.00 0.00 C ATOM 955 C THR A 63 1.339 1.576 -5.494 1.00 0.00 C ATOM 956 O THR A 63 0.352 0.842 -5.479 1.00 0.00 O ATOM 957 CB THR A 63 2.695 -0.525 -5.692 1.00 0.00 C ATOM 958 OG1 THR A 63 2.855 -1.181 -4.444 1.00 0.00 O ATOM 959 CG2 THR A 63 3.759 -1.056 -6.630 1.00 0.00 C ATOM 0 H THR A 63 3.532 0.592 -3.614 1.00 0.00 H new ATOM 0 HA THR A 63 3.276 1.431 -6.370 1.00 0.00 H new ATOM 0 HB THR A 63 1.714 -0.732 -6.121 1.00 0.00 H new ATOM 0 HG1 THR A 63 2.814 -2.151 -4.577 1.00 0.00 H new ATOM 0 HG21 THR A 63 3.666 -2.139 -6.710 1.00 0.00 H new ATOM 0 HG22 THR A 63 3.632 -0.607 -7.615 1.00 0.00 H new ATOM 0 HG23 THR A 63 4.746 -0.805 -6.241 1.00 0.00 H new ATOM 967 N ARG A 64 1.256 2.904 -5.510 1.00 0.00 N ATOM 968 CA ARG A 64 -0.027 3.599 -5.505 1.00 0.00 C ATOM 969 C ARG A 64 -0.893 3.176 -4.318 1.00 0.00 C ATOM 970 O ARG A 64 -0.886 3.830 -3.276 1.00 0.00 O ATOM 971 CB ARG A 64 -0.771 3.346 -6.819 1.00 0.00 C ATOM 972 CG ARG A 64 -0.173 4.078 -8.007 1.00 0.00 C ATOM 973 CD ARG A 64 -0.348 3.291 -9.295 1.00 0.00 C ATOM 974 NE ARG A 64 0.777 3.477 -10.208 1.00 0.00 N ATOM 975 CZ ARG A 64 1.045 2.666 -11.230 1.00 0.00 C ATOM 976 NH1 ARG A 64 0.273 1.613 -11.470 1.00 0.00 N ATOM 977 NH2 ARG A 64 2.089 2.908 -12.012 1.00 0.00 N ATOM 0 H ARG A 64 2.067 3.522 -5.527 1.00 0.00 H new ATOM 0 HA ARG A 64 0.174 4.666 -5.406 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -0.773 2.276 -7.026 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -1.811 3.650 -6.702 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -0.647 5.054 -8.109 1.00 0.00 H new ATOM 0 HG3 ARG A 64 0.888 4.255 -7.830 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -0.453 2.232 -9.061 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -1.269 3.602 -9.787 1.00 0.00 H new ATOM 0 HE ARG A 64 1.394 4.275 -10.054 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -0.530 1.422 -10.870 1.00 0.00 H new ATOM 0 HH12 ARG A 64 0.483 0.995 -12.254 1.00 0.00 H new ATOM 0 HH21 ARG A 64 2.686 3.715 -11.830 1.00 0.00 H new ATOM 0 HH22 ARG A 64 2.295 2.287 -12.795 1.00 0.00 H new ATOM 991 N ASN A 65 -1.639 2.086 -4.482 1.00 0.00 N ATOM 992 CA ASN A 65 -2.511 1.591 -3.421 1.00 0.00 C ATOM 993 C ASN A 65 -2.413 0.075 -3.274 1.00 0.00 C ATOM 994 O ASN A 65 -3.175 -0.528 -2.519 1.00 0.00 O ATOM 995 CB ASN A 65 -3.962 1.987 -3.702 1.00 0.00 C ATOM 996 CG ASN A 65 -4.504 1.349 -4.965 1.00 0.00 C ATOM 997 OD1 ASN A 65 -3.748 1.000 -5.871 1.00 0.00 O ATOM 998 ND2 ASN A 65 -5.821 1.194 -5.032 1.00 0.00 N ATOM 0 H ASN A 65 -1.657 1.530 -5.337 1.00 0.00 H new ATOM 0 HA ASN A 65 -2.182 2.045 -2.486 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -4.585 1.696 -2.856 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -4.029 3.071 -3.789 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -6.243 0.771 -5.858 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -6.410 1.498 -4.257 1.00 0.00 H new ATOM 1005 N TYR A 66 -1.474 -0.538 -3.990 1.00 0.00 N ATOM 1006 CA TYR A 66 -1.290 -1.981 -3.922 1.00 0.00 C ATOM 1007 C TYR A 66 -1.050 -2.423 -2.487 1.00 0.00 C ATOM 1008 O TYR A 66 0.086 -2.439 -2.020 1.00 0.00 O ATOM 1009 CB TYR A 66 -0.123 -2.408 -4.814 1.00 0.00 C ATOM 1010 CG TYR A 66 -0.457 -2.414 -6.293 1.00 0.00 C ATOM 1011 CD1 TYR A 66 -1.700 -1.990 -6.749 1.00 0.00 C ATOM 1012 CD2 TYR A 66 0.470 -2.850 -7.230 1.00 0.00 C ATOM 1013 CE1 TYR A 66 -2.007 -1.999 -8.093 1.00 0.00 C ATOM 1014 CE2 TYR A 66 0.170 -2.861 -8.580 1.00 0.00 C ATOM 1015 CZ TYR A 66 -1.071 -2.436 -9.005 1.00 0.00 C ATOM 1016 OH TYR A 66 -1.375 -2.447 -10.347 1.00 0.00 O ATOM 0 H TYR A 66 -0.832 -0.058 -4.621 1.00 0.00 H new ATOM 0 HA TYR A 66 -2.199 -2.463 -4.281 1.00 0.00 H new ATOM 0 HB2 TYR A 66 0.718 -1.736 -4.643 1.00 0.00 H new ATOM 0 HB3 TYR A 66 0.201 -3.406 -4.520 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -2.438 -1.648 -6.038 1.00 0.00 H new ATOM 0 HD2 TYR A 66 1.442 -3.186 -6.899 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -2.977 -1.665 -8.430 1.00 0.00 H new ATOM 0 HE2 TYR A 66 0.903 -3.200 -9.297 1.00 0.00 H new ATOM 0 HH TYR A 66 -0.606 -2.782 -10.854 1.00 0.00 H new ATOM 1026 N CYS A 67 -2.142 -2.761 -1.796 1.00 0.00 N ATOM 1027 CA CYS A 67 -2.100 -3.193 -0.392 1.00 0.00 C ATOM 1028 C CYS A 67 -0.679 -3.528 0.070 1.00 0.00 C ATOM 1029 O CYS A 67 0.000 -4.370 -0.518 1.00 0.00 O ATOM 1030 CB CYS A 67 -3.041 -4.386 -0.165 1.00 0.00 C ATOM 1031 SG CYS A 67 -2.331 -6.021 -0.553 1.00 0.00 S ATOM 0 H CYS A 67 -3.082 -2.744 -2.192 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.443 -2.354 0.213 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.359 -4.384 0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.935 -4.243 -0.771 1.00 0.00 H new ATOM 1036 N ARG A 68 -0.236 -2.846 1.119 1.00 0.00 N ATOM 1037 CA ARG A 68 1.105 -3.051 1.658 1.00 0.00 C ATOM 1038 C ARG A 68 1.258 -2.369 3.013 1.00 0.00 C ATOM 1039 O ARG A 68 0.368 -1.649 3.463 1.00 0.00 O ATOM 1040 CB ARG A 68 2.172 -2.524 0.687 1.00 0.00 C ATOM 1041 CG ARG A 68 1.726 -1.329 -0.147 1.00 0.00 C ATOM 1042 CD ARG A 68 2.508 -0.072 0.197 1.00 0.00 C ATOM 1043 NE ARG A 68 3.939 -0.225 -0.059 1.00 0.00 N ATOM 1044 CZ ARG A 68 4.845 -0.488 0.884 1.00 0.00 C ATOM 1045 NH1 ARG A 68 4.480 -0.642 2.151 1.00 0.00 N ATOM 1046 NH2 ARG A 68 6.125 -0.600 0.555 1.00 0.00 N ATOM 0 H ARG A 68 -0.786 -2.145 1.615 1.00 0.00 H new ATOM 0 HA ARG A 68 1.247 -4.124 1.788 1.00 0.00 H new ATOM 0 HB2 ARG A 68 3.058 -2.244 1.257 1.00 0.00 H new ATOM 0 HB3 ARG A 68 2.466 -3.331 0.016 1.00 0.00 H new ATOM 0 HG2 ARG A 68 1.854 -1.557 -1.205 1.00 0.00 H new ATOM 0 HG3 ARG A 68 0.663 -1.150 0.015 1.00 0.00 H new ATOM 0 HD2 ARG A 68 2.124 0.764 -0.387 1.00 0.00 H new ATOM 0 HD3 ARG A 68 2.353 0.174 1.247 1.00 0.00 H new ATOM 0 HE ARG A 68 4.266 -0.124 -1.020 1.00 0.00 H new ATOM 0 HH11 ARG A 68 3.498 -0.559 2.412 1.00 0.00 H new ATOM 0 HH12 ARG A 68 5.182 -0.843 2.863 1.00 0.00 H new ATOM 0 HH21 ARG A 68 6.414 -0.485 -0.416 1.00 0.00 H new ATOM 0 HH22 ARG A 68 6.821 -0.801 1.273 1.00 0.00 H new ATOM 1060 N ASN A 69 2.396 -2.600 3.662 1.00 0.00 N ATOM 1061 CA ASN A 69 2.670 -2.006 4.965 1.00 0.00 C ATOM 1062 C ASN A 69 4.068 -1.393 4.998 1.00 0.00 C ATOM 1063 O ASN A 69 4.995 -1.912 4.376 1.00 0.00 O ATOM 1064 CB ASN A 69 2.533 -3.055 6.070 1.00 0.00 C ATOM 1065 CG ASN A 69 3.463 -4.237 5.871 1.00 0.00 C ATOM 1066 OD1 ASN A 69 4.045 -4.410 4.802 1.00 0.00 O ATOM 1067 ND2 ASN A 69 3.602 -5.058 6.907 1.00 0.00 N ATOM 0 H ASN A 69 3.144 -3.195 3.305 1.00 0.00 H new ATOM 0 HA ASN A 69 1.940 -1.215 5.136 1.00 0.00 H new ATOM 0 HB2 ASN A 69 2.742 -2.591 7.034 1.00 0.00 H new ATOM 0 HB3 ASN A 69 1.503 -3.410 6.104 1.00 0.00 H new ATOM 0 HD21 ASN A 69 4.212 -5.872 6.834 1.00 0.00 H new ATOM 0 HD22 ASN A 69 3.099 -4.874 7.775 1.00 0.00 H new ATOM 1074 N PRO A 70 4.242 -0.281 5.731 1.00 0.00 N ATOM 1075 CA PRO A 70 5.538 0.395 5.841 1.00 0.00 C ATOM 1076 C PRO A 70 6.560 -0.449 6.595 1.00 0.00 C ATOM 1077 O PRO A 70 7.766 -0.314 6.388 1.00 0.00 O ATOM 1078 CB PRO A 70 5.216 1.674 6.620 1.00 0.00 C ATOM 1079 CG PRO A 70 3.968 1.361 7.370 1.00 0.00 C ATOM 1080 CD PRO A 70 3.193 0.404 6.509 1.00 0.00 C ATOM 0 HA PRO A 70 5.984 0.584 4.865 1.00 0.00 H new ATOM 0 HB2 PRO A 70 6.028 1.939 7.297 1.00 0.00 H new ATOM 0 HB3 PRO A 70 5.072 2.520 5.948 1.00 0.00 H new ATOM 0 HG2 PRO A 70 4.197 0.916 8.339 1.00 0.00 H new ATOM 0 HG3 PRO A 70 3.392 2.266 7.563 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.614 -0.298 7.109 1.00 0.00 H new ATOM 0 HD3 PRO A 70 2.488 0.926 5.861 1.00 0.00 H new ATOM 1088 N ASP A 71 6.067 -1.321 7.467 1.00 0.00 N ATOM 1089 CA ASP A 71 6.933 -2.193 8.251 1.00 0.00 C ATOM 1090 C ASP A 71 6.855 -3.632 7.726 1.00 0.00 C ATOM 1091 O ASP A 71 6.900 -3.854 6.516 1.00 0.00 O ATOM 1092 CB ASP A 71 6.543 -2.122 9.731 1.00 0.00 C ATOM 1093 CG ASP A 71 6.502 -0.697 10.253 1.00 0.00 C ATOM 1094 OD1 ASP A 71 5.927 0.171 9.563 1.00 0.00 O ATOM 1095 OD2 ASP A 71 7.047 -0.450 11.348 1.00 0.00 O ATOM 0 H ASP A 71 5.071 -1.443 7.649 1.00 0.00 H new ATOM 0 HA ASP A 71 7.965 -1.856 8.153 1.00 0.00 H new ATOM 0 HB2 ASP A 71 5.566 -2.584 9.869 1.00 0.00 H new ATOM 0 HB3 ASP A 71 7.255 -2.701 10.319 1.00 0.00 H new ATOM 1100 N ALA A 72 6.741 -4.609 8.627 1.00 0.00 N ATOM 1101 CA ALA A 72 6.663 -6.008 8.225 1.00 0.00 C ATOM 1102 C ALA A 72 5.954 -6.847 9.285 1.00 0.00 C ATOM 1103 O ALA A 72 6.413 -6.943 10.423 1.00 0.00 O ATOM 1104 CB ALA A 72 8.055 -6.556 7.962 1.00 0.00 C ATOM 0 H ALA A 72 6.701 -4.455 9.635 1.00 0.00 H new ATOM 0 HA ALA A 72 6.080 -6.065 7.306 1.00 0.00 H new ATOM 0 HB1 ALA A 72 7.984 -7.602 7.663 1.00 0.00 H new ATOM 0 HB2 ALA A 72 8.528 -5.982 7.165 1.00 0.00 H new ATOM 0 HB3 ALA A 72 8.654 -6.478 8.869 1.00 0.00 H new ATOM 1110 N GLU A 73 4.834 -7.454 8.904 1.00 0.00 N ATOM 1111 CA GLU A 73 4.062 -8.286 9.821 1.00 0.00 C ATOM 1112 C GLU A 73 2.977 -9.053 9.073 1.00 0.00 C ATOM 1113 O GLU A 73 1.968 -8.478 8.663 1.00 0.00 O ATOM 1114 CB GLU A 73 3.432 -7.425 10.917 1.00 0.00 C ATOM 1115 CG GLU A 73 2.871 -8.232 12.077 1.00 0.00 C ATOM 1116 CD GLU A 73 3.108 -7.566 13.418 1.00 0.00 C ATOM 1117 OE1 GLU A 73 4.219 -7.035 13.630 1.00 0.00 O ATOM 1118 OE2 GLU A 73 2.182 -7.576 14.257 1.00 0.00 O ATOM 0 H GLU A 73 4.440 -7.385 7.965 1.00 0.00 H new ATOM 0 HA GLU A 73 4.740 -9.005 10.280 1.00 0.00 H new ATOM 0 HB2 GLU A 73 4.181 -6.730 11.297 1.00 0.00 H new ATOM 0 HB3 GLU A 73 2.632 -6.825 10.482 1.00 0.00 H new ATOM 0 HG2 GLU A 73 1.800 -8.376 11.931 1.00 0.00 H new ATOM 0 HG3 GLU A 73 3.328 -9.222 12.081 1.00 0.00 H new ATOM 1125 N ILE A 74 3.193 -10.358 8.896 1.00 0.00 N ATOM 1126 CA ILE A 74 2.241 -11.222 8.194 1.00 0.00 C ATOM 1127 C ILE A 74 1.669 -10.529 6.952 1.00 0.00 C ATOM 1128 O ILE A 74 2.292 -10.542 5.891 1.00 0.00 O ATOM 1129 CB ILE A 74 1.088 -11.689 9.116 1.00 0.00 C ATOM 1130 CG1 ILE A 74 0.794 -10.647 10.206 1.00 0.00 C ATOM 1131 CG2 ILE A 74 1.431 -13.034 9.736 1.00 0.00 C ATOM 1132 CD1 ILE A 74 -0.258 -11.088 11.202 1.00 0.00 C ATOM 0 H ILE A 74 4.025 -10.843 9.232 1.00 0.00 H new ATOM 0 HA ILE A 74 2.798 -12.104 7.879 1.00 0.00 H new ATOM 0 HB ILE A 74 0.187 -11.799 8.512 1.00 0.00 H new ATOM 0 HG12 ILE A 74 1.717 -10.424 10.741 1.00 0.00 H new ATOM 0 HG13 ILE A 74 0.468 -9.721 9.732 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.615 -13.355 10.383 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.580 -13.771 8.947 1.00 0.00 H new ATOM 0 HG23 ILE A 74 2.345 -12.942 10.323 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -0.412 -10.301 11.941 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -1.194 -11.284 10.680 1.00 0.00 H new ATOM 0 HD13 ILE A 74 0.074 -11.997 11.704 1.00 0.00 H new ATOM 1144 N ARG A 75 0.495 -9.915 7.085 1.00 0.00 N ATOM 1145 CA ARG A 75 -0.127 -9.216 5.971 1.00 0.00 C ATOM 1146 C ARG A 75 -0.093 -7.707 6.219 1.00 0.00 C ATOM 1147 O ARG A 75 0.055 -7.265 7.359 1.00 0.00 O ATOM 1148 CB ARG A 75 -1.564 -9.704 5.766 1.00 0.00 C ATOM 1149 CG ARG A 75 -2.530 -9.242 6.841 1.00 0.00 C ATOM 1150 CD ARG A 75 -3.796 -10.081 6.846 1.00 0.00 C ATOM 1151 NE ARG A 75 -3.573 -11.405 7.422 1.00 0.00 N ATOM 1152 CZ ARG A 75 -3.536 -11.652 8.730 1.00 0.00 C ATOM 1153 NH1 ARG A 75 -3.710 -10.668 9.604 1.00 0.00 N ATOM 1154 NH2 ARG A 75 -3.328 -12.885 9.165 1.00 0.00 N ATOM 0 H ARG A 75 -0.041 -9.889 7.953 1.00 0.00 H new ATOM 0 HA ARG A 75 0.433 -9.431 5.061 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -1.921 -9.355 4.797 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -1.566 -10.794 5.733 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -2.047 -9.303 7.816 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -2.786 -8.195 6.677 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -4.571 -9.565 7.413 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -4.165 -10.187 5.826 1.00 0.00 H new ATOM 0 HE ARG A 75 -3.437 -12.188 6.783 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -3.873 -9.716 9.275 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -3.681 -10.864 10.605 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -3.196 -13.646 8.498 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -3.300 -13.074 10.167 1.00 0.00 H new ATOM 1168 N PRO A 76 -0.211 -6.895 5.158 1.00 0.00 N ATOM 1169 CA PRO A 76 -0.171 -5.433 5.278 1.00 0.00 C ATOM 1170 C PRO A 76 -1.324 -4.862 6.100 1.00 0.00 C ATOM 1171 O PRO A 76 -2.165 -5.601 6.614 1.00 0.00 O ATOM 1172 CB PRO A 76 -0.258 -4.948 3.831 1.00 0.00 C ATOM 1173 CG PRO A 76 -0.869 -6.080 3.085 1.00 0.00 C ATOM 1174 CD PRO A 76 -0.373 -7.325 3.760 1.00 0.00 C ATOM 0 HA PRO A 76 0.727 -5.107 5.802 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -0.867 -4.048 3.752 1.00 0.00 H new ATOM 0 HB3 PRO A 76 0.728 -4.701 3.437 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -1.957 -6.026 3.114 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -0.576 -6.061 2.035 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -1.085 -8.145 3.669 1.00 0.00 H new ATOM 0 HD3 PRO A 76 0.568 -7.670 3.331 1.00 0.00 H new ATOM 1182 N TRP A 77 -1.343 -3.536 6.225 1.00 0.00 N ATOM 1183 CA TRP A 77 -2.375 -2.841 6.992 1.00 0.00 C ATOM 1184 C TRP A 77 -2.621 -1.448 6.428 1.00 0.00 C ATOM 1185 O TRP A 77 -1.959 -0.483 6.811 1.00 0.00 O ATOM 1186 CB TRP A 77 -1.979 -2.750 8.473 1.00 0.00 C ATOM 1187 CG TRP A 77 -0.575 -3.204 8.762 1.00 0.00 C ATOM 1188 CD1 TRP A 77 -0.116 -4.492 8.786 1.00 0.00 C ATOM 1189 CD2 TRP A 77 0.550 -2.372 9.071 1.00 0.00 C ATOM 1190 NE1 TRP A 77 1.224 -4.510 9.087 1.00 0.00 N ATOM 1191 CE2 TRP A 77 1.656 -3.222 9.266 1.00 0.00 C ATOM 1192 CE3 TRP A 77 0.729 -0.993 9.198 1.00 0.00 C ATOM 1193 CZ2 TRP A 77 2.922 -2.735 9.583 1.00 0.00 C ATOM 1194 CZ3 TRP A 77 1.986 -0.511 9.513 1.00 0.00 C ATOM 1195 CH2 TRP A 77 3.069 -1.380 9.702 1.00 0.00 C ATOM 0 H TRP A 77 -0.650 -2.918 5.802 1.00 0.00 H new ATOM 0 HA TRP A 77 -3.298 -3.415 6.912 1.00 0.00 H new ATOM 0 HB2 TRP A 77 -2.091 -1.718 8.805 1.00 0.00 H new ATOM 0 HB3 TRP A 77 -2.672 -3.351 9.061 1.00 0.00 H new ATOM 0 HD1 TRP A 77 -0.719 -5.367 8.596 1.00 0.00 H new ATOM 0 HE1 TRP A 77 1.803 -5.346 9.165 1.00 0.00 H new ATOM 0 HE3 TRP A 77 -0.099 -0.315 9.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 77 3.758 -3.403 9.730 1.00 0.00 H new ATOM 0 HZ3 TRP A 77 2.136 0.554 9.615 1.00 0.00 H new ATOM 0 HH2 TRP A 77 4.039 -0.972 9.946 1.00 0.00 H new ATOM 1206 N CYS A 78 -3.584 -1.354 5.519 1.00 0.00 N ATOM 1207 CA CYS A 78 -3.934 -0.084 4.901 1.00 0.00 C ATOM 1208 C CYS A 78 -5.447 0.109 4.899 1.00 0.00 C ATOM 1209 O CYS A 78 -6.187 -0.733 5.405 1.00 0.00 O ATOM 1210 CB CYS A 78 -3.391 -0.006 3.470 1.00 0.00 C ATOM 1211 SG CYS A 78 -3.224 -1.619 2.632 1.00 0.00 S ATOM 0 H CYS A 78 -4.138 -2.146 5.193 1.00 0.00 H new ATOM 0 HA CYS A 78 -3.478 0.714 5.487 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -4.051 0.629 2.879 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -2.416 0.480 3.491 1.00 0.00 H new ATOM 1216 N TYR A 79 -5.901 1.218 4.334 1.00 0.00 N ATOM 1217 CA TYR A 79 -7.328 1.508 4.278 1.00 0.00 C ATOM 1218 C TYR A 79 -7.953 0.845 3.046 1.00 0.00 C ATOM 1219 O TYR A 79 -7.508 -0.223 2.639 1.00 0.00 O ATOM 1220 CB TYR A 79 -7.552 3.024 4.279 1.00 0.00 C ATOM 1221 CG TYR A 79 -6.996 3.735 5.503 1.00 0.00 C ATOM 1222 CD1 TYR A 79 -6.226 3.065 6.456 1.00 0.00 C ATOM 1223 CD2 TYR A 79 -7.249 5.086 5.704 1.00 0.00 C ATOM 1224 CE1 TYR A 79 -5.730 3.725 7.564 1.00 0.00 C ATOM 1225 CE2 TYR A 79 -6.755 5.750 6.810 1.00 0.00 C ATOM 1226 CZ TYR A 79 -5.997 5.066 7.736 1.00 0.00 C ATOM 1227 OH TYR A 79 -5.505 5.727 8.838 1.00 0.00 O ATOM 0 H TYR A 79 -5.306 1.929 3.909 1.00 0.00 H new ATOM 0 HA TYR A 79 -7.818 1.096 5.160 1.00 0.00 H new ATOM 0 HB2 TYR A 79 -7.093 3.448 3.386 1.00 0.00 H new ATOM 0 HB3 TYR A 79 -8.622 3.222 4.212 1.00 0.00 H new ATOM 0 HD1 TYR A 79 -6.015 2.014 6.325 1.00 0.00 H new ATOM 0 HD2 TYR A 79 -7.843 5.627 4.982 1.00 0.00 H new ATOM 0 HE1 TYR A 79 -5.136 3.192 8.292 1.00 0.00 H new ATOM 0 HE2 TYR A 79 -6.962 6.801 6.949 1.00 0.00 H new ATOM 0 HH TYR A 79 -5.783 6.666 8.807 1.00 0.00 H new ATOM 1237 N THR A 80 -8.979 1.465 2.457 1.00 0.00 N ATOM 1238 CA THR A 80 -9.635 0.905 1.280 1.00 0.00 C ATOM 1239 C THR A 80 -10.251 2.014 0.433 1.00 0.00 C ATOM 1240 O THR A 80 -10.042 3.198 0.698 1.00 0.00 O ATOM 1241 CB THR A 80 -10.721 -0.102 1.690 1.00 0.00 C ATOM 1242 OG1 THR A 80 -11.983 0.533 1.807 1.00 0.00 O ATOM 1243 CG2 THR A 80 -10.441 -0.801 3.006 1.00 0.00 C ATOM 0 H THR A 80 -9.370 2.351 2.777 1.00 0.00 H new ATOM 0 HA THR A 80 -8.881 0.385 0.689 1.00 0.00 H new ATOM 0 HB THR A 80 -10.722 -0.848 0.896 1.00 0.00 H new ATOM 0 HG1 THR A 80 -12.684 -0.071 1.484 1.00 0.00 H new ATOM 0 HG21 THR A 80 -11.251 -1.496 3.228 1.00 0.00 H new ATOM 0 HG22 THR A 80 -9.502 -1.350 2.934 1.00 0.00 H new ATOM 0 HG23 THR A 80 -10.369 -0.061 3.803 1.00 0.00 H new ATOM 1251 N MET A 81 -11.017 1.627 -0.584 1.00 0.00 N ATOM 1252 CA MET A 81 -11.665 2.594 -1.462 1.00 0.00 C ATOM 1253 C MET A 81 -13.057 2.957 -0.942 1.00 0.00 C ATOM 1254 O MET A 81 -14.027 2.979 -1.696 1.00 0.00 O ATOM 1255 CB MET A 81 -11.769 2.033 -2.884 1.00 0.00 C ATOM 1256 CG MET A 81 -12.176 3.064 -3.927 1.00 0.00 C ATOM 1257 SD MET A 81 -11.136 4.539 -3.904 1.00 0.00 S ATOM 1258 CE MET A 81 -9.512 3.809 -3.699 1.00 0.00 C ATOM 0 H MET A 81 -11.203 0.652 -0.819 1.00 0.00 H new ATOM 0 HA MET A 81 -11.056 3.498 -1.478 1.00 0.00 H new ATOM 0 HB2 MET A 81 -10.807 1.606 -3.166 1.00 0.00 H new ATOM 0 HB3 MET A 81 -12.494 1.219 -2.890 1.00 0.00 H new ATOM 0 HG2 MET A 81 -12.130 2.609 -4.917 1.00 0.00 H new ATOM 0 HG3 MET A 81 -13.213 3.355 -3.757 1.00 0.00 H new ATOM 0 HE1 MET A 81 -8.748 4.556 -3.914 1.00 0.00 H new ATOM 0 HE2 MET A 81 -9.398 3.457 -2.674 1.00 0.00 H new ATOM 0 HE3 MET A 81 -9.401 2.969 -4.385 1.00 0.00 H new ATOM 1268 N ASP A 82 -13.142 3.243 0.354 1.00 0.00 N ATOM 1269 CA ASP A 82 -14.409 3.608 0.977 1.00 0.00 C ATOM 1270 C ASP A 82 -14.177 4.345 2.295 1.00 0.00 C ATOM 1271 O ASP A 82 -13.255 4.019 3.043 1.00 0.00 O ATOM 1272 CB ASP A 82 -15.259 2.359 1.221 1.00 0.00 C ATOM 1273 CG ASP A 82 -16.745 2.657 1.204 1.00 0.00 C ATOM 1274 OD1 ASP A 82 -17.202 3.347 0.269 1.00 0.00 O ATOM 1275 OD2 ASP A 82 -17.453 2.201 2.127 1.00 0.00 O ATOM 0 H ASP A 82 -12.347 3.229 0.993 1.00 0.00 H new ATOM 0 HA ASP A 82 -14.940 4.275 0.298 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -15.032 1.614 0.458 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -14.990 1.922 2.183 1.00 0.00 H new ATOM 1280 N PRO A 83 -15.009 5.358 2.595 1.00 0.00 N ATOM 1281 CA PRO A 83 -14.890 6.147 3.820 1.00 0.00 C ATOM 1282 C PRO A 83 -15.653 5.542 4.997 1.00 0.00 C ATOM 1283 O PRO A 83 -15.995 6.243 5.950 1.00 0.00 O ATOM 1284 CB PRO A 83 -15.513 7.476 3.410 1.00 0.00 C ATOM 1285 CG PRO A 83 -16.582 7.102 2.437 1.00 0.00 C ATOM 1286 CD PRO A 83 -16.132 5.827 1.760 1.00 0.00 C ATOM 0 HA PRO A 83 -13.860 6.213 4.170 1.00 0.00 H new ATOM 0 HB2 PRO A 83 -15.926 8.003 4.270 1.00 0.00 H new ATOM 0 HB3 PRO A 83 -14.775 8.137 2.955 1.00 0.00 H new ATOM 0 HG2 PRO A 83 -17.534 6.953 2.947 1.00 0.00 H new ATOM 0 HG3 PRO A 83 -16.733 7.895 1.705 1.00 0.00 H new ATOM 0 HD2 PRO A 83 -16.935 5.091 1.721 1.00 0.00 H new ATOM 0 HD3 PRO A 83 -15.817 6.010 0.733 1.00 0.00 H new ATOM 1294 N SER A 84 -15.920 4.241 4.928 1.00 0.00 N ATOM 1295 CA SER A 84 -16.645 3.553 5.992 1.00 0.00 C ATOM 1296 C SER A 84 -15.754 2.537 6.706 1.00 0.00 C ATOM 1297 O SER A 84 -16.111 2.027 7.768 1.00 0.00 O ATOM 1298 CB SER A 84 -17.879 2.851 5.423 1.00 0.00 C ATOM 1299 OG SER A 84 -18.563 2.125 6.429 1.00 0.00 O ATOM 0 H SER A 84 -15.646 3.643 4.148 1.00 0.00 H new ATOM 0 HA SER A 84 -16.958 4.302 6.719 1.00 0.00 H new ATOM 0 HB2 SER A 84 -18.550 3.589 4.983 1.00 0.00 H new ATOM 0 HB3 SER A 84 -17.579 2.175 4.622 1.00 0.00 H new ATOM 0 HG SER A 84 -17.979 2.017 7.209 1.00 0.00 H new ATOM 1305 N VAL A 85 -14.596 2.245 6.120 1.00 0.00 N ATOM 1306 CA VAL A 85 -13.663 1.287 6.707 1.00 0.00 C ATOM 1307 C VAL A 85 -12.680 1.974 7.643 1.00 0.00 C ATOM 1308 O VAL A 85 -12.632 1.676 8.836 1.00 0.00 O ATOM 1309 CB VAL A 85 -12.853 0.536 5.632 1.00 0.00 C ATOM 1310 CG1 VAL A 85 -12.536 -0.876 6.093 1.00 0.00 C ATOM 1311 CG2 VAL A 85 -13.596 0.516 4.305 1.00 0.00 C ATOM 0 H VAL A 85 -14.282 2.657 5.241 1.00 0.00 H new ATOM 0 HA VAL A 85 -14.274 0.575 7.262 1.00 0.00 H new ATOM 0 HB VAL A 85 -11.913 1.068 5.482 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -11.964 -1.391 5.321 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -11.952 -0.836 7.012 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -13.465 -1.416 6.277 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -13.003 -0.020 3.564 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -14.556 0.015 4.433 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -13.763 1.538 3.966 1.00 0.00 H new ATOM 1321 N ARG A 86 -11.883 2.881 7.077 1.00 0.00 N ATOM 1322 CA ARG A 86 -10.864 3.617 7.829 1.00 0.00 C ATOM 1323 C ARG A 86 -9.562 2.823 7.883 1.00 0.00 C ATOM 1324 O ARG A 86 -8.475 3.397 7.855 1.00 0.00 O ATOM 1325 CB ARG A 86 -11.340 3.947 9.248 1.00 0.00 C ATOM 1326 CG ARG A 86 -12.776 4.445 9.309 1.00 0.00 C ATOM 1327 CD ARG A 86 -12.932 5.578 10.311 1.00 0.00 C ATOM 1328 NE ARG A 86 -11.961 6.647 10.085 1.00 0.00 N ATOM 1329 CZ ARG A 86 -11.647 7.567 10.994 1.00 0.00 C ATOM 1330 NH1 ARG A 86 -12.223 7.555 12.188 1.00 0.00 N ATOM 1331 NH2 ARG A 86 -10.754 8.504 10.705 1.00 0.00 N ATOM 0 H ARG A 86 -11.925 3.126 6.088 1.00 0.00 H new ATOM 0 HA ARG A 86 -10.686 4.557 7.307 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -11.246 3.057 9.870 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -10.683 4.705 9.675 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -13.086 4.786 8.321 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -13.436 3.622 9.583 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -13.941 5.985 10.244 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -12.812 5.187 11.321 1.00 0.00 H new ATOM 0 HE ARG A 86 -11.497 6.690 9.178 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -12.912 6.838 12.415 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -11.978 8.263 12.880 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -10.309 8.519 9.787 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -10.512 9.210 11.400 1.00 0.00 H new ATOM 1345 N TRP A 87 -9.681 1.500 7.955 1.00 0.00 N ATOM 1346 CA TRP A 87 -8.518 0.619 8.001 1.00 0.00 C ATOM 1347 C TRP A 87 -8.931 -0.819 7.691 1.00 0.00 C ATOM 1348 O TRP A 87 -10.021 -1.252 8.065 1.00 0.00 O ATOM 1349 CB TRP A 87 -7.822 0.733 9.367 1.00 0.00 C ATOM 1350 CG TRP A 87 -7.444 -0.575 9.994 1.00 0.00 C ATOM 1351 CD1 TRP A 87 -8.287 -1.565 10.413 1.00 0.00 C ATOM 1352 CD2 TRP A 87 -6.120 -1.021 10.288 1.00 0.00 C ATOM 1353 NE1 TRP A 87 -7.561 -2.605 10.938 1.00 0.00 N ATOM 1354 CE2 TRP A 87 -6.229 -2.294 10.873 1.00 0.00 C ATOM 1355 CE3 TRP A 87 -4.850 -0.468 10.106 1.00 0.00 C ATOM 1356 CZ2 TRP A 87 -5.117 -3.019 11.278 1.00 0.00 C ATOM 1357 CZ3 TRP A 87 -3.745 -1.192 10.511 1.00 0.00 C ATOM 1358 CH2 TRP A 87 -3.885 -2.456 11.090 1.00 0.00 C ATOM 0 H TRP A 87 -10.577 1.012 7.983 1.00 0.00 H new ATOM 0 HA TRP A 87 -7.802 0.926 7.239 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -6.922 1.337 9.251 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -8.480 1.270 10.050 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -9.364 -1.534 10.342 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -7.950 -3.469 11.315 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -4.734 0.507 9.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -5.221 -3.996 11.727 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -2.758 -0.775 10.378 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -3.003 -2.999 11.395 1.00 0.00 H new ATOM 1369 N GLU A 88 -8.062 -1.556 7.005 1.00 0.00 N ATOM 1370 CA GLU A 88 -8.353 -2.940 6.652 1.00 0.00 C ATOM 1371 C GLU A 88 -7.082 -3.690 6.267 1.00 0.00 C ATOM 1372 O GLU A 88 -6.082 -3.086 5.883 1.00 0.00 O ATOM 1373 CB GLU A 88 -9.358 -2.991 5.499 1.00 0.00 C ATOM 1374 CG GLU A 88 -10.681 -3.636 5.876 1.00 0.00 C ATOM 1375 CD GLU A 88 -10.818 -5.045 5.332 1.00 0.00 C ATOM 1376 OE1 GLU A 88 -10.989 -5.192 4.104 1.00 0.00 O ATOM 1377 OE2 GLU A 88 -10.754 -6.000 6.134 1.00 0.00 O ATOM 0 H GLU A 88 -7.154 -1.219 6.684 1.00 0.00 H new ATOM 0 HA GLU A 88 -8.784 -3.426 7.527 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -9.545 -1.977 5.145 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -8.918 -3.542 4.668 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -10.774 -3.659 6.962 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -11.500 -3.024 5.499 1.00 0.00 H new ATOM 1384 N TYR A 89 -7.136 -5.013 6.353 1.00 0.00 N ATOM 1385 CA TYR A 89 -5.997 -5.845 5.991 1.00 0.00 C ATOM 1386 C TYR A 89 -6.078 -6.229 4.519 1.00 0.00 C ATOM 1387 O TYR A 89 -7.044 -5.889 3.843 1.00 0.00 O ATOM 1388 CB TYR A 89 -5.958 -7.103 6.859 1.00 0.00 C ATOM 1389 CG TYR A 89 -5.672 -6.824 8.316 1.00 0.00 C ATOM 1390 CD1 TYR A 89 -6.514 -6.014 9.065 1.00 0.00 C ATOM 1391 CD2 TYR A 89 -4.562 -7.372 8.941 1.00 0.00 C ATOM 1392 CE1 TYR A 89 -6.256 -5.758 10.396 1.00 0.00 C ATOM 1393 CE2 TYR A 89 -4.297 -7.125 10.273 1.00 0.00 C ATOM 1394 CZ TYR A 89 -5.145 -6.317 10.997 1.00 0.00 C ATOM 1395 OH TYR A 89 -4.885 -6.069 12.325 1.00 0.00 O ATOM 0 H TYR A 89 -7.955 -5.532 6.670 1.00 0.00 H new ATOM 0 HA TYR A 89 -5.083 -5.276 6.160 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -6.914 -7.620 6.778 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -5.196 -7.779 6.471 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -7.385 -5.577 8.599 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -3.893 -8.003 8.375 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -6.919 -5.124 10.965 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -3.430 -7.563 10.745 1.00 0.00 H new ATOM 0 HH TYR A 89 -4.067 -6.538 12.591 1.00 0.00 H new ATOM 1405 N CYS A 90 -5.074 -6.947 4.031 1.00 0.00 N ATOM 1406 CA CYS A 90 -5.058 -7.385 2.639 1.00 0.00 C ATOM 1407 C CYS A 90 -5.259 -8.893 2.566 1.00 0.00 C ATOM 1408 O CYS A 90 -4.784 -9.624 3.432 1.00 0.00 O ATOM 1409 CB CYS A 90 -3.743 -6.998 1.959 1.00 0.00 C ATOM 1410 SG CYS A 90 -3.707 -7.330 0.167 1.00 0.00 S ATOM 0 H CYS A 90 -4.262 -7.238 4.576 1.00 0.00 H new ATOM 0 HA CYS A 90 -5.873 -6.888 2.114 1.00 0.00 H new ATOM 0 HB2 CYS A 90 -3.559 -5.937 2.125 1.00 0.00 H new ATOM 0 HB3 CYS A 90 -2.927 -7.541 2.435 1.00 0.00 H new ATOM 1415 N ASN A 91 -5.976 -9.353 1.540 1.00 0.00 N ATOM 1416 CA ASN A 91 -6.242 -10.785 1.376 1.00 0.00 C ATOM 1417 C ASN A 91 -4.968 -11.602 1.590 1.00 0.00 C ATOM 1418 O ASN A 91 -4.201 -11.830 0.656 1.00 0.00 O ATOM 1419 CB ASN A 91 -6.834 -11.097 -0.006 1.00 0.00 C ATOM 1420 CG ASN A 91 -6.547 -10.027 -1.041 1.00 0.00 C ATOM 1421 OD1 ASN A 91 -5.315 -9.537 -1.058 1.00 0.00 O flip ATOM 1422 ND2 ASN A 91 -7.424 -9.646 -1.818 1.00 0.00 N flip ATOM 0 H ASN A 91 -6.381 -8.761 0.815 1.00 0.00 H new ATOM 0 HA ASN A 91 -6.976 -11.064 2.132 1.00 0.00 H new ATOM 0 HB2 ASN A 91 -6.434 -12.048 -0.358 1.00 0.00 H new ATOM 0 HB3 ASN A 91 -7.913 -11.220 0.089 1.00 0.00 H new ATOM 0 HD21 ASN A 91 -8.359 -10.051 -1.770 1.00 0.00 H new ATOM 0 HD22 ASN A 91 -7.215 -8.926 -2.510 1.00 0.00 H new ATOM 1429 N LEU A 92 -4.747 -12.023 2.832 1.00 0.00 N ATOM 1430 CA LEU A 92 -3.569 -12.791 3.188 1.00 0.00 C ATOM 1431 C LEU A 92 -3.817 -13.619 4.448 1.00 0.00 C ATOM 1432 O LEU A 92 -3.977 -13.077 5.540 1.00 0.00 O ATOM 1433 CB LEU A 92 -2.385 -11.845 3.403 1.00 0.00 C ATOM 1434 CG LEU A 92 -1.536 -11.583 2.156 1.00 0.00 C ATOM 1435 CD1 LEU A 92 -2.062 -10.377 1.392 1.00 0.00 C ATOM 1436 CD2 LEU A 92 -0.077 -11.384 2.539 1.00 0.00 C ATOM 0 H LEU A 92 -5.378 -11.840 3.612 1.00 0.00 H new ATOM 0 HA LEU A 92 -3.341 -13.477 2.372 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -2.762 -10.892 3.775 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -1.744 -12.259 4.181 1.00 0.00 H new ATOM 0 HG LEU A 92 -1.604 -12.453 1.503 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -1.445 -10.208 0.510 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -3.091 -10.561 1.085 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -2.027 -9.496 2.033 1.00 0.00 H new ATOM 0 HD21 LEU A 92 0.513 -11.199 1.641 1.00 0.00 H new ATOM 0 HD22 LEU A 92 0.009 -10.531 3.212 1.00 0.00 H new ATOM 0 HD23 LEU A 92 0.293 -12.279 3.038 1.00 0.00 H new ATOM 1448 N THR A 93 -3.838 -14.933 4.278 1.00 0.00 N ATOM 1449 CA THR A 93 -4.051 -15.864 5.387 1.00 0.00 C ATOM 1450 C THR A 93 -3.207 -17.115 5.210 1.00 0.00 C ATOM 1451 O THR A 93 -2.769 -17.434 4.110 1.00 0.00 O ATOM 1452 CB THR A 93 -5.524 -16.263 5.502 1.00 0.00 C ATOM 1453 OG1 THR A 93 -5.951 -16.988 4.365 1.00 0.00 O ATOM 1454 CG2 THR A 93 -6.449 -15.086 5.680 1.00 0.00 C ATOM 0 H THR A 93 -3.709 -15.387 3.374 1.00 0.00 H new ATOM 0 HA THR A 93 -3.752 -15.351 6.301 1.00 0.00 H new ATOM 0 HB THR A 93 -5.579 -16.884 6.396 1.00 0.00 H new ATOM 0 HG1 THR A 93 -6.631 -16.472 3.884 1.00 0.00 H new ATOM 0 HG21 THR A 93 -7.477 -15.439 5.755 1.00 0.00 H new ATOM 0 HG22 THR A 93 -6.183 -14.549 6.590 1.00 0.00 H new ATOM 0 HG23 THR A 93 -6.356 -14.418 4.824 1.00 0.00 H new ATOM 1462 N ARG A 94 -2.989 -17.833 6.296 1.00 0.00 N ATOM 1463 CA ARG A 94 -2.205 -19.052 6.240 1.00 0.00 C ATOM 1464 C ARG A 94 -2.890 -20.084 5.346 1.00 0.00 C ATOM 1465 O ARG A 94 -3.964 -20.586 5.676 1.00 0.00 O ATOM 1466 CB ARG A 94 -2.026 -19.603 7.650 1.00 0.00 C ATOM 1467 CG ARG A 94 -0.703 -19.212 8.288 1.00 0.00 C ATOM 1468 CD ARG A 94 -0.683 -19.535 9.773 1.00 0.00 C ATOM 1469 NE ARG A 94 -0.196 -20.889 10.033 1.00 0.00 N ATOM 1470 CZ ARG A 94 0.225 -21.308 11.222 1.00 0.00 C ATOM 1471 NH1 ARG A 94 0.223 -20.488 12.264 1.00 0.00 N ATOM 1472 NH2 ARG A 94 0.652 -22.555 11.371 1.00 0.00 N ATOM 0 H ARG A 94 -3.342 -17.595 7.223 1.00 0.00 H new ATOM 0 HA ARG A 94 -1.226 -18.831 5.815 1.00 0.00 H new ATOM 0 HB2 ARG A 94 -2.843 -19.247 8.278 1.00 0.00 H new ATOM 0 HB3 ARG A 94 -2.099 -20.690 7.619 1.00 0.00 H new ATOM 0 HG2 ARG A 94 0.112 -19.737 7.789 1.00 0.00 H new ATOM 0 HG3 ARG A 94 -0.530 -18.145 8.144 1.00 0.00 H new ATOM 0 HD2 ARG A 94 -0.049 -18.816 10.292 1.00 0.00 H new ATOM 0 HD3 ARG A 94 -1.688 -19.427 10.181 1.00 0.00 H new ATOM 0 HE ARG A 94 -0.178 -21.550 9.257 1.00 0.00 H new ATOM 0 HH11 ARG A 94 -0.103 -19.528 12.157 1.00 0.00 H new ATOM 0 HH12 ARG A 94 0.548 -20.818 13.173 1.00 0.00 H new ATOM 0 HH21 ARG A 94 0.657 -23.191 10.574 1.00 0.00 H new ATOM 0 HH22 ARG A 94 0.975 -22.878 12.283 1.00 0.00 H new ATOM 1486 N CYS A 95 -2.266 -20.392 4.209 1.00 0.00 N ATOM 1487 CA CYS A 95 -2.828 -21.359 3.270 1.00 0.00 C ATOM 1488 C CYS A 95 -3.009 -22.720 3.937 1.00 0.00 C ATOM 1489 O CYS A 95 -2.305 -23.053 4.889 1.00 0.00 O ATOM 1490 CB CYS A 95 -1.930 -21.500 2.036 1.00 0.00 C ATOM 1491 SG CYS A 95 -1.528 -19.923 1.214 1.00 0.00 S ATOM 0 H CYS A 95 -1.376 -19.988 3.918 1.00 0.00 H new ATOM 0 HA CYS A 95 -3.804 -20.991 2.955 1.00 0.00 H new ATOM 0 HB2 CYS A 95 -1.002 -21.989 2.331 1.00 0.00 H new ATOM 0 HB3 CYS A 95 -2.421 -22.156 1.317 1.00 0.00 H new