USER MOD reduce.3.24.130724 H: found=0, std=0, add=604, rem=0, adj=28 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 24 GLN :FLIP amide:sc= -4.77! C(o=-8.3!,f=-6.1!) USER MOD Set 1.2: A 69 ASN : amide:sc= -1.34 K(o=-6.1,f=-10!) USER MOD Set 2.1: A 40 GLN : amide:sc= -4.36 K(o=-24,f=-27!) USER MOD Set 2.2: A 45 MET CE :methyl 162:sc= -6.22! (180deg=-8.18!) USER MOD Set 2.3: A 48 HIS : no HE2:sc= -7.93! C(o=-24!,f=-27!) USER MOD Set 2.4: A 50 HIS : no HE2:sc= -5.7 K(o=-24,f=-26!) USER MOD Set 3.1: A 38 THR OG1 : rot -174:sc= 0.151 USER MOD Set 3.2: A 81 MET CE :methyl -156:sc= -4.62 (180deg=-7.76!) USER MOD Set 4.1: A 32 THR OG1 : rot 106:sc= 0.342 USER MOD Set 4.2: A 91 ASN : amide:sc= -7.08! C(o=-6.7!,f=-12!) USER MOD Single : A 19 TYR OH : rot 110:sc= -0.946 USER MOD Single : A 25 SER OG : rot -48:sc= 0.298 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0471 USER MOD Single : A 31 SER OG : rot -65:sc= 0.605 USER MOD Single : A 33 THR OG1 : rot -61:sc= 1.03 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.672 USER MOD Single : A 41 SER OG : rot 180:sc= -0.602 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -1.59 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 150:sc= -3.16 USER MOD Single : A 59 ASN :FLIP amide:sc= -0.245 F(o=-1.3,f=-0.25) USER MOD Single : A 63 THR OG1 : rot 180:sc= -0.814 USER MOD Single : A 65 ASN : amide:sc= -0.891 K(o=-0.89,f=-5.1!) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 THR OG1 : rot -50:sc= -1.44! USER MOD Single : A 84 SER OG : rot 89:sc= 0.588 USER MOD Single : A 89 TYR OH : rot 180:sc= -0.207 USER MOD Single : A 93 THR OG1 : rot 90:sc= -4.14! USER MOD ----------------------------------------------------------------- ATOM 235 N ASP A 17 -7.991 -13.618 -0.021 1.00 0.00 N ATOM 236 CA ASP A 17 -7.056 -14.562 -0.624 1.00 0.00 C ATOM 237 C ASP A 17 -6.067 -15.102 0.405 1.00 0.00 C ATOM 238 O ASP A 17 -6.196 -14.845 1.601 1.00 0.00 O ATOM 239 CB ASP A 17 -6.297 -13.894 -1.771 1.00 0.00 C ATOM 240 CG ASP A 17 -6.107 -14.823 -2.956 1.00 0.00 C ATOM 241 OD1 ASP A 17 -5.102 -15.565 -2.974 1.00 0.00 O ATOM 242 OD2 ASP A 17 -6.962 -14.807 -3.866 1.00 0.00 O ATOM 0 HA ASP A 17 -7.635 -15.401 -1.012 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -6.839 -13.005 -2.093 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.323 -13.561 -1.413 1.00 0.00 H new ATOM 247 N CYS A 18 -5.084 -15.856 -0.077 1.00 0.00 N ATOM 248 CA CYS A 18 -4.065 -16.452 0.780 1.00 0.00 C ATOM 249 C CYS A 18 -2.748 -15.691 0.682 1.00 0.00 C ATOM 250 O CYS A 18 -2.456 -15.050 -0.327 1.00 0.00 O ATOM 251 CB CYS A 18 -3.840 -17.912 0.384 1.00 0.00 C ATOM 252 SG CYS A 18 -4.475 -19.133 1.579 1.00 0.00 S ATOM 0 H CYS A 18 -4.971 -16.070 -1.068 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.419 -16.399 1.810 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.313 -18.089 -0.582 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.771 -18.077 0.250 1.00 0.00 H new ATOM 257 N TYR A 19 -1.956 -15.776 1.745 1.00 0.00 N ATOM 258 CA TYR A 19 -0.664 -15.113 1.797 1.00 0.00 C ATOM 259 C TYR A 19 0.443 -16.157 1.921 1.00 0.00 C ATOM 260 O TYR A 19 0.162 -17.351 2.025 1.00 0.00 O ATOM 261 CB TYR A 19 -0.621 -14.115 2.966 1.00 0.00 C ATOM 262 CG TYR A 19 0.103 -14.604 4.204 1.00 0.00 C ATOM 263 CD1 TYR A 19 1.466 -14.388 4.367 1.00 0.00 C ATOM 264 CD2 TYR A 19 -0.578 -15.273 5.213 1.00 0.00 C ATOM 265 CE1 TYR A 19 2.130 -14.827 5.498 1.00 0.00 C ATOM 266 CE2 TYR A 19 0.076 -15.713 6.346 1.00 0.00 C ATOM 267 CZ TYR A 19 1.430 -15.488 6.484 1.00 0.00 C ATOM 268 OH TYR A 19 2.086 -15.925 7.612 1.00 0.00 O ATOM 0 H TYR A 19 -2.191 -16.302 2.587 1.00 0.00 H new ATOM 0 HA TYR A 19 -0.508 -14.552 0.876 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.142 -13.198 2.623 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.644 -13.857 3.241 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.017 -13.868 3.597 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.638 -15.452 5.109 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.190 -14.653 5.608 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.470 -16.231 7.121 1.00 0.00 H new ATOM 0 HH TYR A 19 1.806 -15.388 8.382 1.00 0.00 H new ATOM 278 N ARG A 20 1.694 -15.717 1.912 1.00 0.00 N ATOM 279 CA ARG A 20 2.814 -16.643 2.028 1.00 0.00 C ATOM 280 C ARG A 20 4.046 -15.955 2.601 1.00 0.00 C ATOM 281 O ARG A 20 4.322 -14.793 2.298 1.00 0.00 O ATOM 282 CB ARG A 20 3.131 -17.259 0.665 1.00 0.00 C ATOM 283 CG ARG A 20 1.928 -17.921 0.011 1.00 0.00 C ATOM 284 CD ARG A 20 2.325 -18.683 -1.243 1.00 0.00 C ATOM 285 NE ARG A 20 1.226 -18.770 -2.201 1.00 0.00 N ATOM 286 CZ ARG A 20 1.358 -19.235 -3.440 1.00 0.00 C ATOM 287 NH1 ARG A 20 2.539 -19.659 -3.876 1.00 0.00 N ATOM 288 NH2 ARG A 20 0.307 -19.278 -4.249 1.00 0.00 N ATOM 0 H ARG A 20 1.958 -14.735 1.827 1.00 0.00 H new ATOM 0 HA ARG A 20 2.526 -17.436 2.718 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.514 -16.482 0.003 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.924 -17.997 0.783 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.457 -18.603 0.719 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.187 -17.163 -0.242 1.00 0.00 H new ATOM 0 HD2 ARG A 20 3.177 -18.191 -1.712 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.648 -19.687 -0.970 1.00 0.00 H new ATOM 0 HE ARG A 20 0.303 -18.456 -1.902 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.351 -19.629 -3.259 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.634 -20.015 -4.827 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.603 -18.954 -3.921 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.409 -19.635 -5.199 1.00 0.00 H new ATOM 302 N GLY A 21 4.781 -16.678 3.442 1.00 0.00 N ATOM 303 CA GLY A 21 5.972 -16.123 4.056 1.00 0.00 C ATOM 304 C GLY A 21 5.638 -15.199 5.210 1.00 0.00 C ATOM 305 O GLY A 21 5.433 -15.650 6.336 1.00 0.00 O ATOM 0 H GLY A 21 4.571 -17.640 3.709 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.607 -16.934 4.413 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.544 -15.576 3.307 1.00 0.00 H new ATOM 309 N ASP A 22 5.577 -13.904 4.925 1.00 0.00 N ATOM 310 CA ASP A 22 5.258 -12.910 5.941 1.00 0.00 C ATOM 311 C ASP A 22 4.548 -11.709 5.322 1.00 0.00 C ATOM 312 O ASP A 22 4.555 -10.615 5.883 1.00 0.00 O ATOM 313 CB ASP A 22 6.530 -12.451 6.657 1.00 0.00 C ATOM 314 CG ASP A 22 7.580 -11.929 5.694 1.00 0.00 C ATOM 315 OD1 ASP A 22 7.435 -12.158 4.474 1.00 0.00 O ATOM 316 OD2 ASP A 22 8.547 -11.291 6.161 1.00 0.00 O ATOM 0 H ASP A 22 5.745 -13.517 3.996 1.00 0.00 H new ATOM 0 HA ASP A 22 4.589 -13.372 6.667 1.00 0.00 H new ATOM 0 HB2 ASP A 22 6.278 -11.670 7.374 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.944 -13.284 7.225 1.00 0.00 H new ATOM 321 N GLY A 23 3.938 -11.924 4.156 1.00 0.00 N ATOM 322 CA GLY A 23 3.234 -10.851 3.470 1.00 0.00 C ATOM 323 C GLY A 23 4.031 -9.560 3.433 1.00 0.00 C ATOM 324 O GLY A 23 3.460 -8.470 3.397 1.00 0.00 O ATOM 0 H GLY A 23 3.919 -12.823 3.674 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.008 -11.163 2.450 1.00 0.00 H new ATOM 0 HA3 GLY A 23 2.281 -10.671 3.967 1.00 0.00 H new ATOM 328 N GLN A 24 5.354 -9.685 3.448 1.00 0.00 N ATOM 329 CA GLN A 24 6.235 -8.523 3.422 1.00 0.00 C ATOM 330 C GLN A 24 6.841 -8.332 2.030 1.00 0.00 C ATOM 331 O GLN A 24 6.197 -8.623 1.023 1.00 0.00 O ATOM 332 CB GLN A 24 7.333 -8.678 4.483 1.00 0.00 C ATOM 333 CG GLN A 24 7.757 -7.366 5.134 1.00 0.00 C ATOM 334 CD GLN A 24 6.582 -6.490 5.519 1.00 0.00 C ATOM 335 OE1 GLN A 24 5.603 -7.080 6.191 1.00 0.00 O flip ATOM 336 NE2 GLN A 24 6.555 -5.297 5.214 1.00 0.00 N flip ATOM 0 H GLN A 24 5.840 -10.581 3.478 1.00 0.00 H new ATOM 0 HA GLN A 24 5.650 -7.633 3.653 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.981 -9.359 5.258 1.00 0.00 H new ATOM 0 HB3 GLN A 24 8.205 -9.142 4.023 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.349 -7.583 6.023 1.00 0.00 H new ATOM 0 HG3 GLN A 24 8.402 -6.818 4.448 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.331 -4.885 4.696 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.756 -4.721 5.479 1.00 0.00 H new ATOM 345 N SER A 25 8.077 -7.834 1.970 1.00 0.00 N ATOM 346 CA SER A 25 8.745 -7.602 0.697 1.00 0.00 C ATOM 347 C SER A 25 8.030 -6.511 -0.091 1.00 0.00 C ATOM 348 O SER A 25 8.110 -6.465 -1.319 1.00 0.00 O ATOM 349 CB SER A 25 8.800 -8.891 -0.123 1.00 0.00 C ATOM 350 OG SER A 25 9.721 -8.778 -1.195 1.00 0.00 O ATOM 0 H SER A 25 8.632 -7.585 2.789 1.00 0.00 H new ATOM 0 HA SER A 25 9.764 -7.274 0.902 1.00 0.00 H new ATOM 0 HB2 SER A 25 9.087 -9.722 0.521 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.809 -9.119 -0.514 1.00 0.00 H new ATOM 0 HG SER A 25 9.565 -7.937 -1.673 1.00 0.00 H new ATOM 356 N TYR A 26 7.325 -5.633 0.623 1.00 0.00 N ATOM 357 CA TYR A 26 6.592 -4.544 -0.015 1.00 0.00 C ATOM 358 C TYR A 26 5.665 -5.073 -1.106 1.00 0.00 C ATOM 359 O TYR A 26 5.392 -4.387 -2.091 1.00 0.00 O ATOM 360 CB TYR A 26 7.568 -3.526 -0.609 1.00 0.00 C ATOM 361 CG TYR A 26 8.417 -2.821 0.426 1.00 0.00 C ATOM 362 CD1 TYR A 26 7.875 -2.419 1.641 1.00 0.00 C ATOM 363 CD2 TYR A 26 9.759 -2.556 0.187 1.00 0.00 C ATOM 364 CE1 TYR A 26 8.648 -1.775 2.589 1.00 0.00 C ATOM 365 CE2 TYR A 26 10.538 -1.913 1.130 1.00 0.00 C ATOM 366 CZ TYR A 26 9.979 -1.525 2.327 1.00 0.00 C ATOM 367 OH TYR A 26 10.750 -0.883 3.269 1.00 0.00 O ATOM 0 H TYR A 26 7.247 -5.656 1.640 1.00 0.00 H new ATOM 0 HA TYR A 26 5.983 -4.055 0.746 1.00 0.00 H new ATOM 0 HB2 TYR A 26 8.222 -4.034 -1.318 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.005 -2.782 -1.172 1.00 0.00 H new ATOM 0 HD1 TYR A 26 6.833 -2.613 1.848 1.00 0.00 H new ATOM 0 HD2 TYR A 26 10.201 -2.857 -0.751 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.213 -1.470 3.529 1.00 0.00 H new ATOM 0 HE2 TYR A 26 11.581 -1.716 0.929 1.00 0.00 H new ATOM 0 HH TYR A 26 11.665 -0.784 2.931 1.00 0.00 H new ATOM 377 N ARG A 27 5.186 -6.299 -0.923 1.00 0.00 N ATOM 378 CA ARG A 27 4.291 -6.925 -1.891 1.00 0.00 C ATOM 379 C ARG A 27 2.917 -6.264 -1.872 1.00 0.00 C ATOM 380 O ARG A 27 2.693 -5.290 -1.153 1.00 0.00 O ATOM 381 CB ARG A 27 4.155 -8.421 -1.599 1.00 0.00 C ATOM 382 CG ARG A 27 5.191 -9.275 -2.310 1.00 0.00 C ATOM 383 CD ARG A 27 5.365 -10.623 -1.629 1.00 0.00 C ATOM 384 NE ARG A 27 4.646 -11.686 -2.326 1.00 0.00 N ATOM 385 CZ ARG A 27 4.907 -12.982 -2.173 1.00 0.00 C ATOM 386 NH1 ARG A 27 5.868 -13.381 -1.351 1.00 0.00 N ATOM 387 NH2 ARG A 27 4.203 -13.883 -2.846 1.00 0.00 N ATOM 0 H ARG A 27 5.403 -6.880 -0.113 1.00 0.00 H new ATOM 0 HA ARG A 27 4.722 -6.793 -2.883 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.239 -8.582 -0.524 1.00 0.00 H new ATOM 0 HB3 ARG A 27 3.159 -8.751 -1.894 1.00 0.00 H new ATOM 0 HG2 ARG A 27 4.890 -9.426 -3.347 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.146 -8.750 -2.329 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.425 -10.872 -1.584 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.009 -10.558 -0.601 1.00 0.00 H new ATOM 0 HE ARG A 27 3.900 -11.419 -2.968 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.413 -12.693 -0.831 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.063 -14.376 -1.239 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.463 -13.582 -3.480 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.402 -14.877 -2.730 1.00 0.00 H new ATOM 401 N GLY A 28 1.998 -6.801 -2.669 1.00 0.00 N ATOM 402 CA GLY A 28 0.656 -6.252 -2.734 1.00 0.00 C ATOM 403 C GLY A 28 0.193 -6.022 -4.158 1.00 0.00 C ATOM 404 O GLY A 28 -0.396 -4.988 -4.469 1.00 0.00 O ATOM 0 H GLY A 28 2.159 -7.608 -3.272 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.036 -6.931 -2.235 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.626 -5.309 -2.188 1.00 0.00 H new ATOM 408 N THR A 29 0.464 -6.990 -5.029 1.00 0.00 N ATOM 409 CA THR A 29 0.076 -6.889 -6.430 1.00 0.00 C ATOM 410 C THR A 29 -1.442 -6.830 -6.575 1.00 0.00 C ATOM 411 O THR A 29 -1.961 -6.201 -7.497 1.00 0.00 O ATOM 412 CB THR A 29 0.628 -8.078 -7.221 1.00 0.00 C ATOM 413 OG1 THR A 29 0.592 -9.258 -6.440 1.00 0.00 O ATOM 414 CG2 THR A 29 2.056 -7.876 -7.683 1.00 0.00 C ATOM 0 H THR A 29 0.951 -7.853 -4.788 1.00 0.00 H new ATOM 0 HA THR A 29 0.497 -5.966 -6.830 1.00 0.00 H new ATOM 0 HB THR A 29 -0.012 -8.166 -8.099 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.947 -10.007 -6.963 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.387 -8.754 -8.237 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.109 -6.999 -8.328 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.701 -7.729 -6.817 1.00 0.00 H new ATOM 422 N LEU A 30 -2.147 -7.489 -5.662 1.00 0.00 N ATOM 423 CA LEU A 30 -3.604 -7.509 -5.694 1.00 0.00 C ATOM 424 C LEU A 30 -4.173 -6.124 -5.405 1.00 0.00 C ATOM 425 O LEU A 30 -5.182 -5.722 -5.985 1.00 0.00 O ATOM 426 CB LEU A 30 -4.149 -8.528 -4.685 1.00 0.00 C ATOM 427 CG LEU A 30 -3.315 -9.806 -4.522 1.00 0.00 C ATOM 428 CD1 LEU A 30 -4.148 -10.916 -3.895 1.00 0.00 C ATOM 429 CD2 LEU A 30 -2.751 -10.259 -5.863 1.00 0.00 C ATOM 0 H LEU A 30 -1.734 -8.015 -4.892 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.916 -7.806 -6.695 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.232 -8.042 -3.713 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.158 -8.809 -4.988 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.481 -9.582 -3.857 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.538 -11.813 -3.788 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.499 -10.597 -2.914 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.004 -11.133 -4.534 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.164 -11.166 -5.723 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.570 -10.460 -6.553 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -2.115 -9.475 -6.274 1.00 0.00 H new ATOM 441 N SER A 31 -3.516 -5.390 -4.510 1.00 0.00 N ATOM 442 CA SER A 31 -3.954 -4.045 -4.152 1.00 0.00 C ATOM 443 C SER A 31 -5.402 -4.044 -3.679 1.00 0.00 C ATOM 444 O SER A 31 -6.208 -3.220 -4.110 1.00 0.00 O ATOM 445 CB SER A 31 -3.798 -3.108 -5.350 1.00 0.00 C ATOM 446 OG SER A 31 -4.871 -3.265 -6.263 1.00 0.00 O ATOM 0 H SER A 31 -2.679 -5.705 -4.020 1.00 0.00 H new ATOM 0 HA SER A 31 -3.328 -3.693 -3.332 1.00 0.00 H new ATOM 0 HB2 SER A 31 -3.758 -2.075 -5.005 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.854 -3.312 -5.855 1.00 0.00 H new ATOM 0 HG SER A 31 -4.846 -4.167 -6.645 1.00 0.00 H new ATOM 452 N THR A 32 -5.729 -4.972 -2.789 1.00 0.00 N ATOM 453 CA THR A 32 -7.082 -5.075 -2.257 1.00 0.00 C ATOM 454 C THR A 32 -7.065 -5.094 -0.733 1.00 0.00 C ATOM 455 O THR A 32 -6.031 -4.851 -0.112 1.00 0.00 O ATOM 456 CB THR A 32 -7.765 -6.333 -2.790 1.00 0.00 C ATOM 457 OG1 THR A 32 -7.164 -6.756 -4.001 1.00 0.00 O ATOM 458 CG2 THR A 32 -9.243 -6.144 -3.055 1.00 0.00 C ATOM 0 H THR A 32 -5.076 -5.664 -2.420 1.00 0.00 H new ATOM 0 HA THR A 32 -7.645 -4.200 -2.584 1.00 0.00 H new ATOM 0 HB THR A 32 -7.644 -7.081 -2.006 1.00 0.00 H new ATOM 0 HG1 THR A 32 -6.613 -7.549 -3.833 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.667 -7.075 -3.432 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.746 -5.865 -2.129 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.382 -5.356 -3.795 1.00 0.00 H new ATOM 466 N THR A 33 -8.215 -5.383 -0.134 1.00 0.00 N ATOM 467 CA THR A 33 -8.326 -5.433 1.315 1.00 0.00 C ATOM 468 C THR A 33 -8.993 -6.728 1.773 1.00 0.00 C ATOM 469 O THR A 33 -8.316 -7.675 2.171 1.00 0.00 O ATOM 470 CB THR A 33 -9.112 -4.231 1.839 1.00 0.00 C ATOM 471 OG1 THR A 33 -10.308 -4.047 1.102 1.00 0.00 O ATOM 472 CG2 THR A 33 -8.332 -2.938 1.780 1.00 0.00 C ATOM 0 H THR A 33 -9.082 -5.586 -0.631 1.00 0.00 H new ATOM 0 HA THR A 33 -7.316 -5.401 1.724 1.00 0.00 H new ATOM 0 HB THR A 33 -9.327 -4.461 2.882 1.00 0.00 H new ATOM 0 HG1 THR A 33 -10.090 -3.879 0.161 1.00 0.00 H new ATOM 0 HG21 THR A 33 -8.946 -2.125 2.166 1.00 0.00 H new ATOM 0 HG22 THR A 33 -7.430 -3.030 2.384 1.00 0.00 H new ATOM 0 HG23 THR A 33 -8.057 -2.726 0.747 1.00 0.00 H new ATOM 480 N ILE A 34 -10.321 -6.758 1.726 1.00 0.00 N ATOM 481 CA ILE A 34 -11.064 -7.935 2.153 1.00 0.00 C ATOM 482 C ILE A 34 -12.273 -8.202 1.256 1.00 0.00 C ATOM 483 O ILE A 34 -12.622 -9.354 1.001 1.00 0.00 O ATOM 484 CB ILE A 34 -11.514 -7.795 3.631 1.00 0.00 C ATOM 485 CG1 ILE A 34 -11.217 -9.084 4.396 1.00 0.00 C ATOM 486 CG2 ILE A 34 -12.992 -7.435 3.736 1.00 0.00 C ATOM 487 CD1 ILE A 34 -9.793 -9.172 4.896 1.00 0.00 C ATOM 0 H ILE A 34 -10.901 -5.985 1.398 1.00 0.00 H new ATOM 0 HA ILE A 34 -10.391 -8.789 2.067 1.00 0.00 H new ATOM 0 HB ILE A 34 -10.947 -6.979 4.079 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -11.897 -9.159 5.244 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -11.420 -9.937 3.748 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -13.271 -7.345 4.786 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -13.172 -6.486 3.230 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -13.591 -8.216 3.267 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.652 -10.112 5.430 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.107 -9.129 4.050 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.592 -8.339 5.569 1.00 0.00 H new ATOM 499 N THR A 35 -12.914 -7.136 0.783 1.00 0.00 N ATOM 500 CA THR A 35 -14.084 -7.271 -0.077 1.00 0.00 C ATOM 501 C THR A 35 -13.849 -6.621 -1.434 1.00 0.00 C ATOM 502 O THR A 35 -14.669 -5.836 -1.909 1.00 0.00 O ATOM 503 CB THR A 35 -15.311 -6.654 0.598 1.00 0.00 C ATOM 504 OG1 THR A 35 -15.211 -6.750 2.007 1.00 0.00 O ATOM 505 CG2 THR A 35 -16.612 -7.308 0.184 1.00 0.00 C ATOM 0 H THR A 35 -12.643 -6.173 0.981 1.00 0.00 H new ATOM 0 HA THR A 35 -14.262 -8.334 -0.238 1.00 0.00 H new ATOM 0 HB THR A 35 -15.326 -5.613 0.275 1.00 0.00 H new ATOM 0 HG1 THR A 35 -16.004 -6.348 2.419 1.00 0.00 H new ATOM 0 HG21 THR A 35 -17.442 -6.824 0.698 1.00 0.00 H new ATOM 0 HG22 THR A 35 -16.744 -7.206 -0.893 1.00 0.00 H new ATOM 0 HG23 THR A 35 -16.588 -8.365 0.449 1.00 0.00 H new ATOM 513 N GLY A 36 -12.726 -6.957 -2.057 1.00 0.00 N ATOM 514 CA GLY A 36 -12.406 -6.398 -3.357 1.00 0.00 C ATOM 515 C GLY A 36 -12.210 -4.896 -3.313 1.00 0.00 C ATOM 516 O GLY A 36 -12.391 -4.210 -4.318 1.00 0.00 O ATOM 0 H GLY A 36 -12.032 -7.606 -1.686 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -11.499 -6.868 -3.737 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -13.206 -6.636 -4.058 1.00 0.00 H new ATOM 520 N ARG A 37 -11.841 -4.383 -2.143 1.00 0.00 N ATOM 521 CA ARG A 37 -11.621 -2.954 -1.972 1.00 0.00 C ATOM 522 C ARG A 37 -10.131 -2.646 -1.863 1.00 0.00 C ATOM 523 O ARG A 37 -9.393 -3.349 -1.174 1.00 0.00 O ATOM 524 CB ARG A 37 -12.355 -2.453 -0.725 1.00 0.00 C ATOM 525 CG ARG A 37 -13.175 -1.195 -0.966 1.00 0.00 C ATOM 526 CD ARG A 37 -14.607 -1.362 -0.485 1.00 0.00 C ATOM 527 NE ARG A 37 -15.209 -2.600 -0.977 1.00 0.00 N ATOM 528 CZ ARG A 37 -15.727 -2.739 -2.196 1.00 0.00 C ATOM 529 NH1 ARG A 37 -15.714 -1.723 -3.051 1.00 0.00 N ATOM 530 NH2 ARG A 37 -16.258 -3.897 -2.561 1.00 0.00 N ATOM 0 H ARG A 37 -11.689 -4.937 -1.300 1.00 0.00 H new ATOM 0 HA ARG A 37 -12.016 -2.438 -2.848 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -13.013 -3.241 -0.360 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.626 -2.257 0.061 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -12.713 -0.354 -0.450 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -13.173 -0.956 -2.030 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -14.626 -1.358 0.605 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -15.203 -0.512 -0.818 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.234 -3.404 -0.350 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -15.306 -0.830 -2.776 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -16.112 -1.836 -3.983 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -16.270 -4.681 -1.909 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -16.655 -4.004 -3.494 1.00 0.00 H new ATOM 544 N THR A 38 -9.695 -1.597 -2.551 1.00 0.00 N ATOM 545 CA THR A 38 -8.289 -1.206 -2.532 1.00 0.00 C ATOM 546 C THR A 38 -7.807 -0.951 -1.113 1.00 0.00 C ATOM 547 O THR A 38 -8.563 -1.083 -0.154 1.00 0.00 O ATOM 548 CB THR A 38 -8.068 0.056 -3.362 1.00 0.00 C ATOM 549 OG1 THR A 38 -8.780 1.158 -2.813 1.00 0.00 O ATOM 550 CG2 THR A 38 -8.497 -0.093 -4.804 1.00 0.00 C ATOM 0 H THR A 38 -10.292 -1.003 -3.127 1.00 0.00 H new ATOM 0 HA THR A 38 -7.719 -2.031 -2.960 1.00 0.00 H new ATOM 0 HB THR A 38 -6.992 0.230 -3.334 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.699 1.930 -3.411 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.313 0.840 -5.337 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.928 -0.897 -5.272 1.00 0.00 H new ATOM 0 HG23 THR A 38 -9.560 -0.330 -4.845 1.00 0.00 H new ATOM 558 N CYS A 39 -6.543 -0.570 -1.000 1.00 0.00 N ATOM 559 CA CYS A 39 -5.944 -0.273 0.291 1.00 0.00 C ATOM 560 C CYS A 39 -5.628 1.219 0.414 1.00 0.00 C ATOM 561 O CYS A 39 -4.758 1.617 1.189 1.00 0.00 O ATOM 562 CB CYS A 39 -4.675 -1.101 0.491 1.00 0.00 C ATOM 563 SG CYS A 39 -4.680 -2.102 2.012 1.00 0.00 S ATOM 0 H CYS A 39 -5.910 -0.459 -1.792 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.662 -0.536 1.068 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.545 -1.761 -0.366 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.815 -0.431 0.511 1.00 0.00 H new ATOM 568 N GLN A 40 -6.344 2.040 -0.354 1.00 0.00 N ATOM 569 CA GLN A 40 -6.145 3.488 -0.329 1.00 0.00 C ATOM 570 C GLN A 40 -4.740 3.862 -0.784 1.00 0.00 C ATOM 571 O GLN A 40 -3.750 3.311 -0.301 1.00 0.00 O ATOM 572 CB GLN A 40 -6.403 4.033 1.078 1.00 0.00 C ATOM 573 CG GLN A 40 -7.730 4.761 1.212 1.00 0.00 C ATOM 574 CD GLN A 40 -7.559 6.252 1.436 1.00 0.00 C ATOM 575 OE1 GLN A 40 -7.429 6.708 2.572 1.00 0.00 O ATOM 576 NE2 GLN A 40 -7.563 7.018 0.353 1.00 0.00 N ATOM 0 H GLN A 40 -7.067 1.726 -1.001 1.00 0.00 H new ATOM 0 HA GLN A 40 -6.856 3.936 -1.024 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -6.377 3.207 1.789 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.596 4.713 1.349 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -8.322 4.598 0.311 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -8.291 4.335 2.043 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -7.674 6.597 -0.569 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -7.455 8.028 0.443 1.00 0.00 H new ATOM 585 N SER A 41 -4.663 4.810 -1.712 1.00 0.00 N ATOM 586 CA SER A 41 -3.381 5.267 -2.229 1.00 0.00 C ATOM 587 C SER A 41 -2.742 6.257 -1.265 1.00 0.00 C ATOM 588 O SER A 41 -3.357 7.252 -0.890 1.00 0.00 O ATOM 589 CB SER A 41 -3.551 5.919 -3.605 1.00 0.00 C ATOM 590 OG SER A 41 -4.875 5.756 -4.088 1.00 0.00 O ATOM 0 H SER A 41 -5.473 5.276 -2.120 1.00 0.00 H new ATOM 0 HA SER A 41 -2.730 4.399 -2.332 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.313 6.981 -3.540 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.847 5.477 -4.310 1.00 0.00 H new ATOM 0 HG SER A 41 -4.958 6.182 -4.967 1.00 0.00 H new ATOM 596 N TRP A 42 -1.505 5.977 -0.870 1.00 0.00 N ATOM 597 CA TRP A 42 -0.786 6.852 0.049 1.00 0.00 C ATOM 598 C TRP A 42 -0.493 8.190 -0.619 1.00 0.00 C ATOM 599 O TRP A 42 0.650 8.494 -0.958 1.00 0.00 O ATOM 600 CB TRP A 42 0.522 6.214 0.513 1.00 0.00 C ATOM 601 CG TRP A 42 0.517 4.714 0.500 1.00 0.00 C ATOM 602 CD1 TRP A 42 1.034 3.909 -0.470 1.00 0.00 C ATOM 603 CD2 TRP A 42 -0.025 3.840 1.497 1.00 0.00 C ATOM 604 NE1 TRP A 42 0.850 2.590 -0.140 1.00 0.00 N ATOM 605 CE2 TRP A 42 0.203 2.521 1.063 1.00 0.00 C ATOM 606 CE3 TRP A 42 -0.678 4.044 2.712 1.00 0.00 C ATOM 607 CZ2 TRP A 42 -0.198 1.412 1.803 1.00 0.00 C ATOM 608 CZ3 TRP A 42 -1.077 2.943 3.447 1.00 0.00 C ATOM 609 CH2 TRP A 42 -0.836 1.641 2.990 1.00 0.00 C ATOM 0 H TRP A 42 -0.981 5.155 -1.170 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.420 7.011 0.921 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.332 6.568 -0.125 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.740 6.556 1.525 1.00 0.00 H new ATOM 0 HD1 TRP A 42 1.519 4.259 -1.369 1.00 0.00 H new ATOM 0 HE1 TRP A 42 1.147 1.791 -0.700 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -0.869 5.044 3.072 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.012 0.408 1.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -1.583 3.089 4.390 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -1.161 0.802 3.587 1.00 0.00 H new ATOM 620 N SER A 43 -1.544 8.972 -0.811 1.00 0.00 N ATOM 621 CA SER A 43 -1.447 10.280 -1.451 1.00 0.00 C ATOM 622 C SER A 43 -2.828 10.736 -1.906 1.00 0.00 C ATOM 623 O SER A 43 -3.085 11.932 -2.049 1.00 0.00 O ATOM 624 CB SER A 43 -0.495 10.239 -2.651 1.00 0.00 C ATOM 625 OG SER A 43 -0.716 11.338 -3.519 1.00 0.00 O ATOM 0 H SER A 43 -2.491 8.720 -0.528 1.00 0.00 H new ATOM 0 HA SER A 43 -1.049 10.986 -0.723 1.00 0.00 H new ATOM 0 HB2 SER A 43 0.537 10.251 -2.300 1.00 0.00 H new ATOM 0 HB3 SER A 43 -0.635 9.307 -3.198 1.00 0.00 H new ATOM 0 HG SER A 43 -0.094 11.288 -4.275 1.00 0.00 H new ATOM 631 N SER A 44 -3.717 9.769 -2.131 1.00 0.00 N ATOM 632 CA SER A 44 -5.075 10.070 -2.566 1.00 0.00 C ATOM 633 C SER A 44 -5.940 10.497 -1.384 1.00 0.00 C ATOM 634 O SER A 44 -6.716 9.705 -0.852 1.00 0.00 O ATOM 635 CB SER A 44 -5.695 8.853 -3.255 1.00 0.00 C ATOM 636 OG SER A 44 -6.759 9.236 -4.108 1.00 0.00 O ATOM 0 H SER A 44 -3.520 8.775 -2.019 1.00 0.00 H new ATOM 0 HA SER A 44 -5.029 10.895 -3.277 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.932 8.330 -3.832 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.061 8.153 -2.504 1.00 0.00 H new ATOM 0 HG SER A 44 -7.137 8.440 -4.537 1.00 0.00 H new ATOM 642 N MET A 45 -5.795 11.753 -0.974 1.00 0.00 N ATOM 643 CA MET A 45 -6.558 12.286 0.148 1.00 0.00 C ATOM 644 C MET A 45 -7.874 12.891 -0.326 1.00 0.00 C ATOM 645 O MET A 45 -7.900 13.984 -0.890 1.00 0.00 O ATOM 646 CB MET A 45 -5.741 13.345 0.893 1.00 0.00 C ATOM 647 CG MET A 45 -4.284 12.961 1.093 1.00 0.00 C ATOM 648 SD MET A 45 -3.507 13.859 2.448 1.00 0.00 S ATOM 649 CE MET A 45 -2.462 12.583 3.146 1.00 0.00 C ATOM 0 H MET A 45 -5.155 12.421 -1.403 1.00 0.00 H new ATOM 0 HA MET A 45 -6.779 11.461 0.826 1.00 0.00 H new ATOM 0 HB2 MET A 45 -5.788 14.283 0.340 1.00 0.00 H new ATOM 0 HB3 MET A 45 -6.197 13.525 1.866 1.00 0.00 H new ATOM 0 HG2 MET A 45 -4.218 11.890 1.287 1.00 0.00 H new ATOM 0 HG3 MET A 45 -3.733 13.152 0.172 1.00 0.00 H new ATOM 0 HE1 MET A 45 -1.695 13.042 3.769 1.00 0.00 H new ATOM 0 HE2 MET A 45 -3.067 11.909 3.752 1.00 0.00 H new ATOM 0 HE3 MET A 45 -1.988 12.021 2.342 1.00 0.00 H new ATOM 659 N THR A 46 -8.967 12.173 -0.087 1.00 0.00 N ATOM 660 CA THR A 46 -10.288 12.643 -0.490 1.00 0.00 C ATOM 661 C THR A 46 -11.373 12.113 0.450 1.00 0.00 C ATOM 662 O THR A 46 -11.979 12.881 1.197 1.00 0.00 O ATOM 663 CB THR A 46 -10.584 12.239 -1.937 1.00 0.00 C ATOM 664 OG1 THR A 46 -9.694 11.225 -2.370 1.00 0.00 O ATOM 665 CG2 THR A 46 -10.474 13.390 -2.914 1.00 0.00 C ATOM 0 H THR A 46 -8.965 11.267 0.382 1.00 0.00 H new ATOM 0 HA THR A 46 -10.292 13.731 -0.426 1.00 0.00 H new ATOM 0 HB THR A 46 -11.614 11.883 -1.930 1.00 0.00 H new ATOM 0 HG1 THR A 46 -9.902 10.981 -3.296 1.00 0.00 H new ATOM 0 HG21 THR A 46 -10.696 13.035 -3.921 1.00 0.00 H new ATOM 0 HG22 THR A 46 -11.184 14.170 -2.639 1.00 0.00 H new ATOM 0 HG23 THR A 46 -9.462 13.795 -2.887 1.00 0.00 H new ATOM 673 N PRO A 47 -11.640 10.791 0.428 1.00 0.00 N ATOM 674 CA PRO A 47 -12.663 10.185 1.287 1.00 0.00 C ATOM 675 C PRO A 47 -12.228 10.106 2.748 1.00 0.00 C ATOM 676 O PRO A 47 -13.005 10.413 3.653 1.00 0.00 O ATOM 677 CB PRO A 47 -12.825 8.781 0.704 1.00 0.00 C ATOM 678 CG PRO A 47 -11.505 8.478 0.087 1.00 0.00 C ATOM 679 CD PRO A 47 -10.976 9.788 -0.429 1.00 0.00 C ATOM 0 HA PRO A 47 -13.583 10.770 1.297 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.077 8.056 1.478 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -13.625 8.748 -0.035 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -10.824 8.043 0.818 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -11.609 7.754 -0.721 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -9.891 9.844 -0.344 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -11.222 9.933 -1.481 1.00 0.00 H new ATOM 687 N HIS A 48 -10.986 9.689 2.972 1.00 0.00 N ATOM 688 CA HIS A 48 -10.455 9.566 4.327 1.00 0.00 C ATOM 689 C HIS A 48 -8.937 9.717 4.337 1.00 0.00 C ATOM 690 O HIS A 48 -8.261 9.366 3.369 1.00 0.00 O ATOM 691 CB HIS A 48 -10.848 8.217 4.938 1.00 0.00 C ATOM 692 CG HIS A 48 -10.930 7.099 3.942 1.00 0.00 C ATOM 693 ND1 HIS A 48 -10.166 7.054 2.795 1.00 0.00 N ATOM 694 CD2 HIS A 48 -11.697 5.982 3.924 1.00 0.00 C ATOM 695 CE1 HIS A 48 -10.459 5.960 2.114 1.00 0.00 C ATOM 696 NE2 HIS A 48 -11.385 5.293 2.777 1.00 0.00 N ATOM 0 H HIS A 48 -10.329 9.431 2.236 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.886 10.367 4.927 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.122 7.953 5.707 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -11.814 8.321 5.433 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -9.481 7.756 2.516 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -12.419 5.688 4.672 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -10.016 5.662 1.175 1.00 0.00 H new ATOM 705 N TRP A 49 -8.406 10.238 5.440 1.00 0.00 N ATOM 706 CA TRP A 49 -6.966 10.433 5.579 1.00 0.00 C ATOM 707 C TRP A 49 -6.273 9.119 5.923 1.00 0.00 C ATOM 708 O TRP A 49 -6.116 8.774 7.094 1.00 0.00 O ATOM 709 CB TRP A 49 -6.671 11.479 6.658 1.00 0.00 C ATOM 710 CG TRP A 49 -6.469 12.858 6.108 1.00 0.00 C ATOM 711 CD1 TRP A 49 -7.439 13.732 5.711 1.00 0.00 C ATOM 712 CD2 TRP A 49 -5.218 13.522 5.893 1.00 0.00 C ATOM 713 NE1 TRP A 49 -6.870 14.898 5.264 1.00 0.00 N ATOM 714 CE2 TRP A 49 -5.510 14.795 5.365 1.00 0.00 C ATOM 715 CE3 TRP A 49 -3.881 13.167 6.094 1.00 0.00 C ATOM 716 CZ2 TRP A 49 -4.515 15.709 5.039 1.00 0.00 C ATOM 717 CZ3 TRP A 49 -2.892 14.078 5.769 1.00 0.00 C ATOM 718 CH2 TRP A 49 -3.216 15.338 5.246 1.00 0.00 C ATOM 0 H TRP A 49 -8.951 10.533 6.250 1.00 0.00 H new ATOM 0 HA TRP A 49 -6.578 10.790 4.625 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -7.495 11.497 7.371 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -5.779 11.181 7.209 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -8.500 13.535 5.744 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -7.379 15.710 4.913 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -3.625 12.198 6.496 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -4.760 16.680 4.635 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -1.855 13.815 5.920 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -2.423 16.029 5.002 1.00 0.00 H new ATOM 729 N HIS A 50 -5.867 8.388 4.891 1.00 0.00 N ATOM 730 CA HIS A 50 -5.193 7.102 5.070 1.00 0.00 C ATOM 731 C HIS A 50 -4.030 7.214 6.062 1.00 0.00 C ATOM 732 O HIS A 50 -4.240 7.166 7.275 1.00 0.00 O ATOM 733 CB HIS A 50 -4.704 6.556 3.720 1.00 0.00 C ATOM 734 CG HIS A 50 -4.392 7.620 2.712 1.00 0.00 C ATOM 735 ND1 HIS A 50 -3.683 8.764 3.013 1.00 0.00 N ATOM 736 CD2 HIS A 50 -4.706 7.710 1.397 1.00 0.00 C ATOM 737 CE1 HIS A 50 -3.574 9.511 1.931 1.00 0.00 C ATOM 738 NE2 HIS A 50 -4.185 8.894 0.937 1.00 0.00 N ATOM 0 H HIS A 50 -5.992 8.663 3.917 1.00 0.00 H new ATOM 0 HA HIS A 50 -5.917 6.401 5.486 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -3.811 5.953 3.885 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -5.466 5.893 3.310 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -3.302 8.997 3.930 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -5.262 6.986 0.819 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -3.071 10.465 1.869 1.00 0.00 H new ATOM 747 N ARG A 51 -2.806 7.360 5.554 1.00 0.00 N ATOM 748 CA ARG A 51 -1.634 7.470 6.415 1.00 0.00 C ATOM 749 C ARG A 51 -0.569 8.355 5.779 1.00 0.00 C ATOM 750 O ARG A 51 -0.855 9.108 4.848 1.00 0.00 O ATOM 751 CB ARG A 51 -1.063 6.080 6.710 1.00 0.00 C ATOM 752 CG ARG A 51 -0.477 5.387 5.489 1.00 0.00 C ATOM 753 CD ARG A 51 0.520 4.308 5.885 1.00 0.00 C ATOM 754 NE ARG A 51 0.021 3.469 6.972 1.00 0.00 N ATOM 755 CZ ARG A 51 0.290 3.675 8.261 1.00 0.00 C ATOM 756 NH1 ARG A 51 1.056 4.693 8.637 1.00 0.00 N ATOM 757 NH2 ARG A 51 -0.211 2.859 9.178 1.00 0.00 N ATOM 0 H ARG A 51 -2.603 7.404 4.555 1.00 0.00 H new ATOM 0 HA ARG A 51 -1.942 7.933 7.352 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -0.289 6.169 7.472 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -1.852 5.454 7.128 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.280 4.943 4.901 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.015 6.123 4.853 1.00 0.00 H new ATOM 0 HD2 ARG A 51 0.741 3.684 5.019 1.00 0.00 H new ATOM 0 HD3 ARG A 51 1.457 4.775 6.189 1.00 0.00 H new ATOM 0 HE ARG A 51 -0.571 2.675 6.729 1.00 0.00 H new ATOM 0 HH11 ARG A 51 1.444 5.325 7.937 1.00 0.00 H new ATOM 0 HH12 ARG A 51 1.256 4.843 9.626 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -0.801 2.076 8.896 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -0.007 3.014 10.165 1.00 0.00 H new ATOM 771 N ARG A 52 0.660 8.260 6.288 1.00 0.00 N ATOM 772 CA ARG A 52 1.770 9.051 5.766 1.00 0.00 C ATOM 773 C ARG A 52 1.755 9.053 4.242 1.00 0.00 C ATOM 774 O ARG A 52 1.087 8.226 3.620 1.00 0.00 O ATOM 775 CB ARG A 52 3.104 8.500 6.279 1.00 0.00 C ATOM 776 CG ARG A 52 4.025 9.569 6.845 1.00 0.00 C ATOM 777 CD ARG A 52 3.930 9.640 8.361 1.00 0.00 C ATOM 778 NE ARG A 52 4.203 8.349 8.988 1.00 0.00 N ATOM 779 CZ ARG A 52 4.101 8.123 10.296 1.00 0.00 C ATOM 780 NH1 ARG A 52 3.733 9.100 11.118 1.00 0.00 N ATOM 781 NH2 ARG A 52 4.367 6.921 10.784 1.00 0.00 N ATOM 0 H ARG A 52 0.910 7.643 7.061 1.00 0.00 H new ATOM 0 HA ARG A 52 1.655 10.077 6.116 1.00 0.00 H new ATOM 0 HB2 ARG A 52 2.908 7.755 7.050 1.00 0.00 H new ATOM 0 HB3 ARG A 52 3.614 7.987 5.463 1.00 0.00 H new ATOM 0 HG2 ARG A 52 5.054 9.356 6.553 1.00 0.00 H new ATOM 0 HG3 ARG A 52 3.766 10.538 6.417 1.00 0.00 H new ATOM 0 HD2 ARG A 52 4.637 10.381 8.734 1.00 0.00 H new ATOM 0 HD3 ARG A 52 2.934 9.978 8.646 1.00 0.00 H new ATOM 0 HE ARG A 52 4.489 7.575 8.388 1.00 0.00 H new ATOM 0 HH11 ARG A 52 3.527 10.028 10.748 1.00 0.00 H new ATOM 0 HH12 ARG A 52 3.656 8.922 12.119 1.00 0.00 H new ATOM 0 HH21 ARG A 52 4.650 6.168 10.158 1.00 0.00 H new ATOM 0 HH22 ARG A 52 4.289 6.749 11.786 1.00 0.00 H new ATOM 795 N ILE A 53 2.482 9.983 3.642 1.00 0.00 N ATOM 796 CA ILE A 53 2.526 10.071 2.192 1.00 0.00 C ATOM 797 C ILE A 53 3.938 10.278 1.678 1.00 0.00 C ATOM 798 O ILE A 53 4.845 10.625 2.434 1.00 0.00 O ATOM 799 CB ILE A 53 1.611 11.196 1.666 1.00 0.00 C ATOM 800 CG1 ILE A 53 1.952 12.533 2.321 1.00 0.00 C ATOM 801 CG2 ILE A 53 0.162 10.824 1.912 1.00 0.00 C ATOM 802 CD1 ILE A 53 1.557 13.730 1.485 1.00 0.00 C ATOM 0 H ILE A 53 3.044 10.680 4.131 1.00 0.00 H new ATOM 0 HA ILE A 53 2.161 9.116 1.815 1.00 0.00 H new ATOM 0 HB ILE A 53 1.771 11.310 0.594 1.00 0.00 H new ATOM 0 HG12 ILE A 53 1.452 12.593 3.288 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.024 12.572 2.514 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -0.486 11.618 1.541 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -0.069 9.895 1.391 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -0.003 10.691 2.981 1.00 0.00 H new ATOM 0 HD11 ILE A 53 1.828 14.646 2.010 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.077 13.693 0.528 1.00 0.00 H new ATOM 0 HD13 ILE A 53 0.481 13.715 1.314 1.00 0.00 H new ATOM 814 N PRO A 54 4.134 10.047 0.371 1.00 0.00 N ATOM 815 CA PRO A 54 5.437 10.183 -0.299 1.00 0.00 C ATOM 816 C PRO A 54 6.042 11.582 -0.185 1.00 0.00 C ATOM 817 O PRO A 54 6.265 12.252 -1.194 1.00 0.00 O ATOM 818 CB PRO A 54 5.094 9.875 -1.763 1.00 0.00 C ATOM 819 CG PRO A 54 3.639 10.147 -1.857 1.00 0.00 C ATOM 820 CD PRO A 54 3.096 9.614 -0.581 1.00 0.00 C ATOM 0 HA PRO A 54 6.187 9.529 0.147 1.00 0.00 H new ATOM 0 HB2 PRO A 54 5.663 10.505 -2.447 1.00 0.00 H new ATOM 0 HB3 PRO A 54 5.324 8.840 -2.017 1.00 0.00 H new ATOM 0 HG2 PRO A 54 3.437 11.213 -1.963 1.00 0.00 H new ATOM 0 HG3 PRO A 54 3.194 9.651 -2.719 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.118 10.032 -0.343 1.00 0.00 H new ATOM 0 HD3 PRO A 54 2.983 8.530 -0.602 1.00 0.00 H new ATOM 828 N LEU A 55 6.320 12.017 1.038 1.00 0.00 N ATOM 829 CA LEU A 55 6.912 13.332 1.250 1.00 0.00 C ATOM 830 C LEU A 55 7.803 13.350 2.494 1.00 0.00 C ATOM 831 O LEU A 55 8.863 13.975 2.497 1.00 0.00 O ATOM 832 CB LEU A 55 5.816 14.404 1.338 1.00 0.00 C ATOM 833 CG LEU A 55 5.458 14.878 2.748 1.00 0.00 C ATOM 834 CD1 LEU A 55 6.480 15.888 3.249 1.00 0.00 C ATOM 835 CD2 LEU A 55 4.061 15.480 2.765 1.00 0.00 C ATOM 0 H LEU A 55 6.147 11.484 1.891 1.00 0.00 H new ATOM 0 HA LEU A 55 7.547 13.559 0.394 1.00 0.00 H new ATOM 0 HB2 LEU A 55 6.132 15.268 0.754 1.00 0.00 H new ATOM 0 HB3 LEU A 55 4.914 14.014 0.867 1.00 0.00 H new ATOM 0 HG LEU A 55 5.473 14.017 3.416 1.00 0.00 H new ATOM 0 HD11 LEU A 55 6.208 16.213 4.253 1.00 0.00 H new ATOM 0 HD12 LEU A 55 7.467 15.426 3.272 1.00 0.00 H new ATOM 0 HD13 LEU A 55 6.498 16.749 2.581 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.820 15.813 3.775 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.023 16.330 2.084 1.00 0.00 H new ATOM 0 HD23 LEU A 55 3.337 14.729 2.448 1.00 0.00 H new ATOM 847 N TYR A 56 7.372 12.663 3.549 1.00 0.00 N ATOM 848 CA TYR A 56 8.142 12.610 4.789 1.00 0.00 C ATOM 849 C TYR A 56 9.058 11.392 4.806 1.00 0.00 C ATOM 850 O TYR A 56 10.258 11.508 5.052 1.00 0.00 O ATOM 851 CB TYR A 56 7.219 12.571 6.014 1.00 0.00 C ATOM 852 CG TYR A 56 5.846 13.158 5.778 1.00 0.00 C ATOM 853 CD1 TYR A 56 4.840 12.398 5.199 1.00 0.00 C ATOM 854 CD2 TYR A 56 5.555 14.467 6.139 1.00 0.00 C ATOM 855 CE1 TYR A 56 3.585 12.925 4.983 1.00 0.00 C ATOM 856 CE2 TYR A 56 4.298 15.002 5.926 1.00 0.00 C ATOM 857 CZ TYR A 56 3.317 14.227 5.348 1.00 0.00 C ATOM 858 OH TYR A 56 2.063 14.754 5.134 1.00 0.00 O ATOM 0 H TYR A 56 6.498 12.138 3.571 1.00 0.00 H new ATOM 0 HA TYR A 56 8.748 13.515 4.834 1.00 0.00 H new ATOM 0 HB2 TYR A 56 7.108 11.536 6.338 1.00 0.00 H new ATOM 0 HB3 TYR A 56 7.697 13.111 6.831 1.00 0.00 H new ATOM 0 HD1 TYR A 56 5.044 11.377 4.913 1.00 0.00 H new ATOM 0 HD2 TYR A 56 6.322 15.076 6.593 1.00 0.00 H new ATOM 0 HE1 TYR A 56 2.814 12.320 4.529 1.00 0.00 H new ATOM 0 HE2 TYR A 56 4.087 16.022 6.211 1.00 0.00 H new ATOM 0 HH TYR A 56 2.040 15.682 5.448 1.00 0.00 H new ATOM 868 N TYR A 57 8.484 10.223 4.542 1.00 0.00 N ATOM 869 CA TYR A 57 9.251 8.982 4.529 1.00 0.00 C ATOM 870 C TYR A 57 10.009 8.828 3.216 1.00 0.00 C ATOM 871 O TYR A 57 9.612 9.385 2.193 1.00 0.00 O ATOM 872 CB TYR A 57 8.324 7.783 4.730 1.00 0.00 C ATOM 873 CG TYR A 57 7.206 7.708 3.716 1.00 0.00 C ATOM 874 CD1 TYR A 57 7.473 7.455 2.376 1.00 0.00 C ATOM 875 CD2 TYR A 57 5.883 7.893 4.098 1.00 0.00 C ATOM 876 CE1 TYR A 57 6.454 7.388 1.446 1.00 0.00 C ATOM 877 CE2 TYR A 57 4.859 7.826 3.174 1.00 0.00 C ATOM 878 CZ TYR A 57 5.149 7.573 1.850 1.00 0.00 C ATOM 879 OH TYR A 57 4.131 7.505 0.930 1.00 0.00 O ATOM 0 H TYR A 57 7.492 10.109 4.334 1.00 0.00 H new ATOM 0 HA TYR A 57 9.971 9.021 5.347 1.00 0.00 H new ATOM 0 HB2 TYR A 57 8.912 6.867 4.679 1.00 0.00 H new ATOM 0 HB3 TYR A 57 7.894 7.830 5.730 1.00 0.00 H new ATOM 0 HD1 TYR A 57 8.494 7.308 2.056 1.00 0.00 H new ATOM 0 HD2 TYR A 57 5.652 8.092 5.134 1.00 0.00 H new ATOM 0 HE1 TYR A 57 6.678 7.192 0.408 1.00 0.00 H new ATOM 0 HE2 TYR A 57 3.836 7.971 3.487 1.00 0.00 H new ATOM 0 HH TYR A 57 3.316 7.181 1.367 1.00 0.00 H new ATOM 889 N PRO A 58 11.106 8.055 3.221 1.00 0.00 N ATOM 890 CA PRO A 58 11.904 7.820 2.016 1.00 0.00 C ATOM 891 C PRO A 58 11.097 7.096 0.947 1.00 0.00 C ATOM 892 O PRO A 58 10.870 5.890 1.040 1.00 0.00 O ATOM 893 CB PRO A 58 13.060 6.940 2.507 1.00 0.00 C ATOM 894 CG PRO A 58 12.567 6.326 3.771 1.00 0.00 C ATOM 895 CD PRO A 58 11.645 7.338 4.389 1.00 0.00 C ATOM 0 HA PRO A 58 12.240 8.749 1.555 1.00 0.00 H new ATOM 0 HB2 PRO A 58 13.316 6.177 1.771 1.00 0.00 H new ATOM 0 HB3 PRO A 58 13.960 7.531 2.680 1.00 0.00 H new ATOM 0 HG2 PRO A 58 12.043 5.391 3.573 1.00 0.00 H new ATOM 0 HG3 PRO A 58 13.395 6.092 4.440 1.00 0.00 H new ATOM 0 HD2 PRO A 58 10.855 6.862 4.970 1.00 0.00 H new ATOM 0 HD3 PRO A 58 12.177 8.009 5.064 1.00 0.00 H new ATOM 903 N ASN A 59 10.653 7.845 -0.061 1.00 0.00 N ATOM 904 CA ASN A 59 9.855 7.283 -1.151 1.00 0.00 C ATOM 905 C ASN A 59 10.387 5.918 -1.585 1.00 0.00 C ATOM 906 O ASN A 59 11.380 5.824 -2.306 1.00 0.00 O ATOM 907 CB ASN A 59 9.837 8.243 -2.344 1.00 0.00 C ATOM 908 CG ASN A 59 9.496 9.666 -1.937 1.00 0.00 C ATOM 909 OD1 ASN A 59 8.547 9.809 -1.015 1.00 0.00 O flip ATOM 910 ND2 ASN A 59 10.076 10.624 -2.445 1.00 0.00 N flip ATOM 0 H ASN A 59 10.833 8.845 -0.146 1.00 0.00 H new ATOM 0 HA ASN A 59 8.838 7.147 -0.784 1.00 0.00 H new ATOM 0 HB2 ASN A 59 10.812 8.231 -2.831 1.00 0.00 H new ATOM 0 HB3 ASN A 59 9.110 7.894 -3.077 1.00 0.00 H new ATOM 0 HD21 ASN A 59 10.798 10.468 -3.149 1.00 0.00 H new ATOM 0 HD22 ASN A 59 9.835 11.574 -2.163 1.00 0.00 H new ATOM 917 N ALA A 60 9.716 4.864 -1.130 1.00 0.00 N ATOM 918 CA ALA A 60 10.115 3.500 -1.457 1.00 0.00 C ATOM 919 C ALA A 60 9.356 2.973 -2.672 1.00 0.00 C ATOM 920 O ALA A 60 9.111 1.772 -2.788 1.00 0.00 O ATOM 921 CB ALA A 60 9.890 2.590 -0.256 1.00 0.00 C ATOM 0 H ALA A 60 8.892 4.929 -0.533 1.00 0.00 H new ATOM 0 HA ALA A 60 11.176 3.508 -1.707 1.00 0.00 H new ATOM 0 HB1 ALA A 60 10.190 1.573 -0.509 1.00 0.00 H new ATOM 0 HB2 ALA A 60 10.484 2.945 0.586 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.834 2.600 0.015 1.00 0.00 H new ATOM 927 N GLY A 61 8.987 3.877 -3.575 1.00 0.00 N ATOM 928 CA GLY A 61 8.264 3.479 -4.769 1.00 0.00 C ATOM 929 C GLY A 61 6.967 2.762 -4.455 1.00 0.00 C ATOM 930 O GLY A 61 6.877 1.540 -4.586 1.00 0.00 O ATOM 0 H GLY A 61 9.176 4.877 -3.501 1.00 0.00 H new ATOM 0 HA2 GLY A 61 8.050 4.362 -5.370 1.00 0.00 H new ATOM 0 HA3 GLY A 61 8.897 2.829 -5.372 1.00 0.00 H new ATOM 934 N LEU A 62 5.957 3.521 -4.043 1.00 0.00 N ATOM 935 CA LEU A 62 4.658 2.948 -3.713 1.00 0.00 C ATOM 936 C LEU A 62 3.797 2.812 -4.965 1.00 0.00 C ATOM 937 O LEU A 62 3.724 3.730 -5.783 1.00 0.00 O ATOM 938 CB LEU A 62 3.946 3.813 -2.671 1.00 0.00 C ATOM 939 CG LEU A 62 4.731 4.033 -1.375 1.00 0.00 C ATOM 940 CD1 LEU A 62 3.889 4.791 -0.360 1.00 0.00 C ATOM 941 CD2 LEU A 62 5.192 2.704 -0.799 1.00 0.00 C ATOM 0 H LEU A 62 6.013 4.533 -3.930 1.00 0.00 H new ATOM 0 HA LEU A 62 4.816 1.954 -3.294 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.725 4.784 -3.115 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.990 3.350 -2.426 1.00 0.00 H new ATOM 0 HG LEU A 62 5.611 4.633 -1.606 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.465 4.937 0.554 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.609 5.761 -0.771 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.989 4.219 -0.134 1.00 0.00 H new ATOM 0 HD21 LEU A 62 5.748 2.880 0.122 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.325 2.080 -0.585 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.834 2.198 -1.520 1.00 0.00 H new ATOM 953 N THR A 63 3.157 1.657 -5.117 1.00 0.00 N ATOM 954 CA THR A 63 2.314 1.396 -6.278 1.00 0.00 C ATOM 955 C THR A 63 0.937 2.044 -6.125 1.00 0.00 C ATOM 956 O THR A 63 -0.088 1.361 -6.107 1.00 0.00 O ATOM 957 CB THR A 63 2.171 -0.114 -6.501 1.00 0.00 C ATOM 958 OG1 THR A 63 2.745 -0.839 -5.427 1.00 0.00 O ATOM 959 CG2 THR A 63 2.830 -0.592 -7.777 1.00 0.00 C ATOM 0 H THR A 63 3.206 0.887 -4.450 1.00 0.00 H new ATOM 0 HA THR A 63 2.796 1.840 -7.149 1.00 0.00 H new ATOM 0 HB THR A 63 1.098 -0.295 -6.570 1.00 0.00 H new ATOM 0 HG1 THR A 63 2.641 -1.800 -5.589 1.00 0.00 H new ATOM 0 HG21 THR A 63 2.693 -1.669 -7.876 1.00 0.00 H new ATOM 0 HG22 THR A 63 2.377 -0.089 -8.631 1.00 0.00 H new ATOM 0 HG23 THR A 63 3.895 -0.363 -7.744 1.00 0.00 H new ATOM 967 N ARG A 64 0.924 3.370 -6.032 1.00 0.00 N ATOM 968 CA ARG A 64 -0.320 4.121 -5.899 1.00 0.00 C ATOM 969 C ARG A 64 -1.100 3.711 -4.649 1.00 0.00 C ATOM 970 O ARG A 64 -1.004 4.361 -3.610 1.00 0.00 O ATOM 971 CB ARG A 64 -1.186 3.935 -7.146 1.00 0.00 C ATOM 972 CG ARG A 64 -0.672 4.685 -8.362 1.00 0.00 C ATOM 973 CD ARG A 64 -1.518 4.404 -9.594 1.00 0.00 C ATOM 974 NE ARG A 64 -2.846 5.008 -9.497 1.00 0.00 N ATOM 975 CZ ARG A 64 -3.898 4.409 -8.941 1.00 0.00 C ATOM 976 NH1 ARG A 64 -3.787 3.191 -8.425 1.00 0.00 N ATOM 977 NH2 ARG A 64 -5.068 5.033 -8.898 1.00 0.00 N ATOM 0 H ARG A 64 1.764 3.948 -6.046 1.00 0.00 H new ATOM 0 HA ARG A 64 -0.060 5.174 -5.795 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -1.244 2.873 -7.383 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -2.200 4.268 -6.926 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -0.672 5.755 -8.157 1.00 0.00 H new ATOM 0 HG3 ARG A 64 0.361 4.398 -8.557 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -1.009 4.788 -10.478 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -1.619 3.327 -9.726 1.00 0.00 H new ATOM 0 HE ARG A 64 -2.975 5.945 -9.878 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -2.890 2.705 -8.452 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -4.598 2.741 -8.001 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -5.161 5.970 -9.290 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -5.875 4.576 -8.473 1.00 0.00 H new ATOM 991 N ASN A 65 -1.879 2.634 -4.759 1.00 0.00 N ATOM 992 CA ASN A 65 -2.680 2.153 -3.639 1.00 0.00 C ATOM 993 C ASN A 65 -2.582 0.639 -3.505 1.00 0.00 C ATOM 994 O ASN A 65 -3.550 -0.024 -3.135 1.00 0.00 O ATOM 995 CB ASN A 65 -4.145 2.555 -3.822 1.00 0.00 C ATOM 996 CG ASN A 65 -4.762 1.950 -5.069 1.00 0.00 C ATOM 997 OD1 ASN A 65 -4.818 2.589 -6.121 1.00 0.00 O ATOM 998 ND2 ASN A 65 -5.231 0.713 -4.957 1.00 0.00 N ATOM 0 H ASN A 65 -1.970 2.081 -5.611 1.00 0.00 H new ATOM 0 HA ASN A 65 -2.289 2.610 -2.730 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -4.716 2.241 -2.949 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -4.216 3.641 -3.876 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -5.659 0.255 -5.762 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -5.164 0.221 -4.066 1.00 0.00 H new ATOM 1005 N TYR A 66 -1.411 0.099 -3.803 1.00 0.00 N ATOM 1006 CA TYR A 66 -1.197 -1.336 -3.709 1.00 0.00 C ATOM 1007 C TYR A 66 -0.979 -1.753 -2.263 1.00 0.00 C ATOM 1008 O TYR A 66 0.122 -1.604 -1.732 1.00 0.00 O ATOM 1009 CB TYR A 66 0.001 -1.752 -4.563 1.00 0.00 C ATOM 1010 CG TYR A 66 -0.382 -2.216 -5.949 1.00 0.00 C ATOM 1011 CD1 TYR A 66 -1.375 -1.563 -6.669 1.00 0.00 C ATOM 1012 CD2 TYR A 66 0.249 -3.304 -6.538 1.00 0.00 C ATOM 1013 CE1 TYR A 66 -1.729 -1.983 -7.934 1.00 0.00 C ATOM 1014 CE2 TYR A 66 -0.101 -3.730 -7.805 1.00 0.00 C ATOM 1015 CZ TYR A 66 -1.091 -3.066 -8.500 1.00 0.00 C ATOM 1016 OH TYR A 66 -1.441 -3.488 -9.761 1.00 0.00 O ATOM 0 H TYR A 66 -0.597 0.631 -4.111 1.00 0.00 H new ATOM 0 HA TYR A 66 -2.088 -1.840 -4.084 1.00 0.00 H new ATOM 0 HB2 TYR A 66 0.688 -0.910 -4.647 1.00 0.00 H new ATOM 0 HB3 TYR A 66 0.539 -2.553 -4.056 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -1.877 -0.713 -6.231 1.00 0.00 H new ATOM 0 HD2 TYR A 66 1.025 -3.825 -5.997 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -2.504 -1.465 -8.480 1.00 0.00 H new ATOM 0 HE2 TYR A 66 0.398 -4.579 -8.249 1.00 0.00 H new ATOM 0 HH TYR A 66 -0.894 -4.262 -10.010 1.00 0.00 H new ATOM 1026 N CYS A 67 -2.039 -2.270 -1.631 1.00 0.00 N ATOM 1027 CA CYS A 67 -1.977 -2.714 -0.232 1.00 0.00 C ATOM 1028 C CYS A 67 -0.562 -3.143 0.151 1.00 0.00 C ATOM 1029 O CYS A 67 0.122 -3.811 -0.623 1.00 0.00 O ATOM 1030 CB CYS A 67 -2.958 -3.866 0.013 1.00 0.00 C ATOM 1031 SG CYS A 67 -2.388 -5.491 -0.586 1.00 0.00 S ATOM 0 H CYS A 67 -2.953 -2.392 -2.067 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.260 -1.869 0.395 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.155 -3.937 1.083 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.906 -3.628 -0.470 1.00 0.00 H new ATOM 1036 N ARG A 68 -0.123 -2.748 1.339 1.00 0.00 N ATOM 1037 CA ARG A 68 1.219 -3.089 1.791 1.00 0.00 C ATOM 1038 C ARG A 68 1.465 -2.627 3.223 1.00 0.00 C ATOM 1039 O ARG A 68 0.581 -2.066 3.871 1.00 0.00 O ATOM 1040 CB ARG A 68 2.258 -2.460 0.860 1.00 0.00 C ATOM 1041 CG ARG A 68 1.941 -1.019 0.490 1.00 0.00 C ATOM 1042 CD ARG A 68 2.753 -0.555 -0.711 1.00 0.00 C ATOM 1043 NE ARG A 68 4.183 -0.791 -0.527 1.00 0.00 N ATOM 1044 CZ ARG A 68 4.936 -0.138 0.357 1.00 0.00 C ATOM 1045 NH1 ARG A 68 4.404 0.800 1.131 1.00 0.00 N ATOM 1046 NH2 ARG A 68 6.227 -0.421 0.464 1.00 0.00 N ATOM 0 H ARG A 68 -0.670 -2.197 2.001 1.00 0.00 H new ATOM 0 HA ARG A 68 1.312 -4.175 1.767 1.00 0.00 H new ATOM 0 HB2 ARG A 68 3.236 -2.498 1.340 1.00 0.00 H new ATOM 0 HB3 ARG A 68 2.327 -3.055 -0.051 1.00 0.00 H new ATOM 0 HG2 ARG A 68 0.878 -0.925 0.269 1.00 0.00 H new ATOM 0 HG3 ARG A 68 2.148 -0.371 1.342 1.00 0.00 H new ATOM 0 HD2 ARG A 68 2.411 -1.078 -1.604 1.00 0.00 H new ATOM 0 HD3 ARG A 68 2.579 0.508 -0.878 1.00 0.00 H new ATOM 0 HE ARG A 68 4.631 -1.498 -1.110 1.00 0.00 H new ATOM 0 HH11 ARG A 68 3.412 1.025 1.051 1.00 0.00 H new ATOM 0 HH12 ARG A 68 4.987 1.296 1.806 1.00 0.00 H new ATOM 0 HH21 ARG A 68 6.643 -1.138 -0.130 1.00 0.00 H new ATOM 0 HH22 ARG A 68 6.804 0.078 1.141 1.00 0.00 H new ATOM 1060 N ASN A 69 2.680 -2.871 3.707 1.00 0.00 N ATOM 1061 CA ASN A 69 3.064 -2.487 5.059 1.00 0.00 C ATOM 1062 C ASN A 69 4.451 -1.843 5.061 1.00 0.00 C ATOM 1063 O ASN A 69 5.462 -2.538 4.969 1.00 0.00 O ATOM 1064 CB ASN A 69 3.058 -3.707 5.988 1.00 0.00 C ATOM 1065 CG ASN A 69 3.284 -5.013 5.249 1.00 0.00 C ATOM 1066 OD1 ASN A 69 4.014 -5.061 4.259 1.00 0.00 O ATOM 1067 ND2 ASN A 69 2.655 -6.080 5.728 1.00 0.00 N ATOM 0 H ASN A 69 3.418 -3.336 3.178 1.00 0.00 H new ATOM 0 HA ASN A 69 2.337 -1.762 5.424 1.00 0.00 H new ATOM 0 HB2 ASN A 69 3.833 -3.585 6.745 1.00 0.00 H new ATOM 0 HB3 ASN A 69 2.104 -3.753 6.513 1.00 0.00 H new ATOM 0 HD21 ASN A 69 2.768 -6.986 5.272 1.00 0.00 H new ATOM 0 HD22 ASN A 69 2.059 -5.994 6.552 1.00 0.00 H new ATOM 1074 N PRO A 70 4.520 -0.503 5.162 1.00 0.00 N ATOM 1075 CA PRO A 70 5.797 0.222 5.171 1.00 0.00 C ATOM 1076 C PRO A 70 6.607 -0.042 6.438 1.00 0.00 C ATOM 1077 O PRO A 70 6.893 0.876 7.207 1.00 0.00 O ATOM 1078 CB PRO A 70 5.375 1.691 5.101 1.00 0.00 C ATOM 1079 CG PRO A 70 3.996 1.720 5.661 1.00 0.00 C ATOM 1080 CD PRO A 70 3.366 0.410 5.274 1.00 0.00 C ATOM 0 HA PRO A 70 6.445 -0.087 4.351 1.00 0.00 H new ATOM 0 HB2 PRO A 70 6.049 2.324 5.678 1.00 0.00 H new ATOM 0 HB3 PRO A 70 5.393 2.059 4.075 1.00 0.00 H new ATOM 0 HG2 PRO A 70 4.017 1.838 6.744 1.00 0.00 H new ATOM 0 HG3 PRO A 70 3.429 2.560 5.259 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.655 0.068 6.026 1.00 0.00 H new ATOM 0 HD3 PRO A 70 2.822 0.488 4.333 1.00 0.00 H new ATOM 1088 N ASP A 71 6.975 -1.303 6.649 1.00 0.00 N ATOM 1089 CA ASP A 71 7.756 -1.689 7.821 1.00 0.00 C ATOM 1090 C ASP A 71 7.919 -3.208 7.888 1.00 0.00 C ATOM 1091 O ASP A 71 8.930 -3.752 7.447 1.00 0.00 O ATOM 1092 CB ASP A 71 7.095 -1.170 9.102 1.00 0.00 C ATOM 1093 CG ASP A 71 7.798 0.051 9.661 1.00 0.00 C ATOM 1094 OD1 ASP A 71 9.034 0.148 9.507 1.00 0.00 O ATOM 1095 OD2 ASP A 71 7.113 0.912 10.252 1.00 0.00 O ATOM 0 H ASP A 71 6.745 -2.075 6.024 1.00 0.00 H new ATOM 0 HA ASP A 71 8.745 -1.240 7.732 1.00 0.00 H new ATOM 0 HB2 ASP A 71 6.053 -0.924 8.896 1.00 0.00 H new ATOM 0 HB3 ASP A 71 7.093 -1.960 9.853 1.00 0.00 H new ATOM 1100 N ALA A 72 6.916 -3.888 8.443 1.00 0.00 N ATOM 1101 CA ALA A 72 6.953 -5.339 8.565 1.00 0.00 C ATOM 1102 C ALA A 72 5.544 -5.907 8.776 1.00 0.00 C ATOM 1103 O ALA A 72 4.590 -5.445 8.149 1.00 0.00 O ATOM 1104 CB ALA A 72 7.887 -5.737 9.702 1.00 0.00 C ATOM 0 H ALA A 72 6.070 -3.455 8.814 1.00 0.00 H new ATOM 0 HA ALA A 72 7.337 -5.762 7.637 1.00 0.00 H new ATOM 0 HB1 ALA A 72 7.911 -6.823 9.789 1.00 0.00 H new ATOM 0 HB2 ALA A 72 8.891 -5.367 9.495 1.00 0.00 H new ATOM 0 HB3 ALA A 72 7.527 -5.306 10.636 1.00 0.00 H new ATOM 1110 N GLU A 73 5.416 -6.904 9.659 1.00 0.00 N ATOM 1111 CA GLU A 73 4.121 -7.523 9.949 1.00 0.00 C ATOM 1112 C GLU A 73 3.732 -8.529 8.868 1.00 0.00 C ATOM 1113 O GLU A 73 3.937 -8.290 7.680 1.00 0.00 O ATOM 1114 CB GLU A 73 3.028 -6.462 10.094 1.00 0.00 C ATOM 1115 CG GLU A 73 1.890 -6.881 11.010 1.00 0.00 C ATOM 1116 CD GLU A 73 1.418 -5.753 11.907 1.00 0.00 C ATOM 1117 OE1 GLU A 73 2.234 -5.254 12.712 1.00 0.00 O ATOM 1118 OE2 GLU A 73 0.235 -5.368 11.804 1.00 0.00 O ATOM 0 H GLU A 73 6.196 -7.299 10.185 1.00 0.00 H new ATOM 0 HA GLU A 73 4.220 -8.056 10.895 1.00 0.00 H new ATOM 0 HB2 GLU A 73 3.473 -5.544 10.478 1.00 0.00 H new ATOM 0 HB3 GLU A 73 2.624 -6.232 9.108 1.00 0.00 H new ATOM 0 HG2 GLU A 73 1.054 -7.234 10.406 1.00 0.00 H new ATOM 0 HG3 GLU A 73 2.215 -7.719 11.627 1.00 0.00 H new ATOM 1125 N ILE A 74 3.170 -9.654 9.297 1.00 0.00 N ATOM 1126 CA ILE A 74 2.750 -10.705 8.376 1.00 0.00 C ATOM 1127 C ILE A 74 1.761 -10.183 7.341 1.00 0.00 C ATOM 1128 O ILE A 74 1.886 -10.470 6.150 1.00 0.00 O ATOM 1129 CB ILE A 74 2.096 -11.876 9.129 1.00 0.00 C ATOM 1130 CG1 ILE A 74 0.909 -11.371 9.962 1.00 0.00 C ATOM 1131 CG2 ILE A 74 3.128 -12.582 9.997 1.00 0.00 C ATOM 1132 CD1 ILE A 74 0.419 -12.353 11.009 1.00 0.00 C ATOM 0 H ILE A 74 2.994 -9.862 10.280 1.00 0.00 H new ATOM 0 HA ILE A 74 3.651 -11.051 7.870 1.00 0.00 H new ATOM 0 HB ILE A 74 1.714 -12.600 8.409 1.00 0.00 H new ATOM 0 HG12 ILE A 74 1.196 -10.443 10.457 1.00 0.00 H new ATOM 0 HG13 ILE A 74 0.084 -11.132 9.290 1.00 0.00 H new ATOM 0 HG21 ILE A 74 2.654 -13.409 10.526 1.00 0.00 H new ATOM 0 HG22 ILE A 74 3.931 -12.966 9.368 1.00 0.00 H new ATOM 0 HG23 ILE A 74 3.539 -11.877 10.720 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -0.420 -11.918 11.552 1.00 0.00 H new ATOM 0 HD12 ILE A 74 0.098 -13.274 10.522 1.00 0.00 H new ATOM 0 HD13 ILE A 74 1.227 -12.574 11.707 1.00 0.00 H new ATOM 1144 N ARG A 75 0.772 -9.427 7.804 1.00 0.00 N ATOM 1145 CA ARG A 75 -0.246 -8.878 6.919 1.00 0.00 C ATOM 1146 C ARG A 75 -0.236 -7.351 6.950 1.00 0.00 C ATOM 1147 O ARG A 75 -0.087 -6.747 8.014 1.00 0.00 O ATOM 1148 CB ARG A 75 -1.626 -9.398 7.328 1.00 0.00 C ATOM 1149 CG ARG A 75 -2.625 -9.448 6.184 1.00 0.00 C ATOM 1150 CD ARG A 75 -3.734 -10.462 6.437 1.00 0.00 C ATOM 1151 NE ARG A 75 -4.047 -10.610 7.859 1.00 0.00 N ATOM 1152 CZ ARG A 75 -3.503 -11.533 8.653 1.00 0.00 C ATOM 1153 NH1 ARG A 75 -2.607 -12.389 8.175 1.00 0.00 N ATOM 1154 NH2 ARG A 75 -3.853 -11.595 9.929 1.00 0.00 N ATOM 0 H ARG A 75 0.654 -9.181 8.787 1.00 0.00 H new ATOM 0 HA ARG A 75 -0.023 -9.200 5.902 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -1.518 -10.398 7.748 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -2.024 -8.762 8.119 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -3.063 -8.460 6.042 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -2.105 -9.702 5.260 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -4.632 -10.154 5.901 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -3.437 -11.429 6.032 1.00 0.00 H new ATOM 0 HE ARG A 75 -4.724 -9.966 8.269 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -2.330 -12.343 7.194 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -2.195 -13.092 8.789 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -4.537 -10.938 10.303 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -3.438 -12.300 10.538 1.00 0.00 H new ATOM 1168 N PRO A 76 -0.403 -6.703 5.784 1.00 0.00 N ATOM 1169 CA PRO A 76 -0.419 -5.240 5.692 1.00 0.00 C ATOM 1170 C PRO A 76 -1.549 -4.635 6.515 1.00 0.00 C ATOM 1171 O PRO A 76 -2.276 -5.349 7.205 1.00 0.00 O ATOM 1172 CB PRO A 76 -0.637 -4.968 4.199 1.00 0.00 C ATOM 1173 CG PRO A 76 -1.212 -6.230 3.661 1.00 0.00 C ATOM 1174 CD PRO A 76 -0.597 -7.334 4.468 1.00 0.00 C ATOM 0 HA PRO A 76 0.497 -4.796 6.081 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -1.314 -4.128 4.045 1.00 0.00 H new ATOM 0 HB3 PRO A 76 0.300 -4.717 3.702 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -2.298 -6.236 3.754 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -0.982 -6.345 2.602 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -1.251 -8.204 4.528 1.00 0.00 H new ATOM 0 HD3 PRO A 76 0.346 -7.673 4.038 1.00 0.00 H new ATOM 1182 N TRP A 77 -1.694 -3.317 6.441 1.00 0.00 N ATOM 1183 CA TRP A 77 -2.738 -2.630 7.190 1.00 0.00 C ATOM 1184 C TRP A 77 -3.022 -1.253 6.606 1.00 0.00 C ATOM 1185 O TRP A 77 -2.310 -0.288 6.885 1.00 0.00 O ATOM 1186 CB TRP A 77 -2.348 -2.509 8.671 1.00 0.00 C ATOM 1187 CG TRP A 77 -0.889 -2.736 8.934 1.00 0.00 C ATOM 1188 CD1 TRP A 77 -0.285 -3.921 9.258 1.00 0.00 C ATOM 1189 CD2 TRP A 77 0.152 -1.752 8.897 1.00 0.00 C ATOM 1190 NE1 TRP A 77 1.067 -3.729 9.423 1.00 0.00 N ATOM 1191 CE2 TRP A 77 1.358 -2.407 9.207 1.00 0.00 C ATOM 1192 CE3 TRP A 77 0.180 -0.380 8.632 1.00 0.00 C ATOM 1193 CZ2 TRP A 77 2.579 -1.737 9.257 1.00 0.00 C ATOM 1194 CZ3 TRP A 77 1.391 0.283 8.683 1.00 0.00 C ATOM 1195 CH2 TRP A 77 2.575 -0.395 8.993 1.00 0.00 C ATOM 0 H TRP A 77 -1.106 -2.707 5.874 1.00 0.00 H new ATOM 0 HA TRP A 77 -3.648 -3.224 7.113 1.00 0.00 H new ATOM 0 HB2 TRP A 77 -2.622 -1.517 9.029 1.00 0.00 H new ATOM 0 HB3 TRP A 77 -2.928 -3.228 9.250 1.00 0.00 H new ATOM 0 HD1 TRP A 77 -0.795 -4.867 9.368 1.00 0.00 H new ATOM 0 HE1 TRP A 77 1.743 -4.453 9.667 1.00 0.00 H new ATOM 0 HE3 TRP A 77 -0.729 0.152 8.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 77 3.494 -2.258 9.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 77 1.424 1.343 8.480 1.00 0.00 H new ATOM 0 HH2 TRP A 77 3.505 0.153 9.024 1.00 0.00 H new ATOM 1206 N CYS A 78 -4.075 -1.168 5.801 1.00 0.00 N ATOM 1207 CA CYS A 78 -4.462 0.092 5.182 1.00 0.00 C ATOM 1208 C CYS A 78 -5.980 0.214 5.119 1.00 0.00 C ATOM 1209 O CYS A 78 -6.702 -0.701 5.511 1.00 0.00 O ATOM 1210 CB CYS A 78 -3.867 0.221 3.775 1.00 0.00 C ATOM 1211 SG CYS A 78 -3.159 -1.319 3.101 1.00 0.00 S ATOM 0 H CYS A 78 -4.675 -1.957 5.562 1.00 0.00 H new ATOM 0 HA CYS A 78 -4.068 0.900 5.798 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -4.645 0.574 3.098 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -3.089 0.985 3.793 1.00 0.00 H new ATOM 1216 N TYR A 79 -6.455 1.352 4.630 1.00 0.00 N ATOM 1217 CA TYR A 79 -7.889 1.592 4.521 1.00 0.00 C ATOM 1218 C TYR A 79 -8.423 1.017 3.205 1.00 0.00 C ATOM 1219 O TYR A 79 -7.925 -0.002 2.731 1.00 0.00 O ATOM 1220 CB TYR A 79 -8.177 3.096 4.629 1.00 0.00 C ATOM 1221 CG TYR A 79 -7.654 3.749 5.899 1.00 0.00 C ATOM 1222 CD1 TYR A 79 -6.916 3.033 6.843 1.00 0.00 C ATOM 1223 CD2 TYR A 79 -7.903 5.093 6.151 1.00 0.00 C ATOM 1224 CE1 TYR A 79 -6.449 3.641 7.993 1.00 0.00 C ATOM 1225 CE2 TYR A 79 -7.436 5.703 7.300 1.00 0.00 C ATOM 1226 CZ TYR A 79 -6.712 4.975 8.216 1.00 0.00 C ATOM 1227 OH TYR A 79 -6.246 5.582 9.360 1.00 0.00 O ATOM 0 H TYR A 79 -5.871 2.122 4.303 1.00 0.00 H new ATOM 0 HA TYR A 79 -8.402 1.088 5.340 1.00 0.00 H new ATOM 0 HB2 TYR A 79 -7.737 3.600 3.769 1.00 0.00 H new ATOM 0 HB3 TYR A 79 -9.254 3.252 4.573 1.00 0.00 H new ATOM 0 HD1 TYR A 79 -6.707 1.987 6.672 1.00 0.00 H new ATOM 0 HD2 TYR A 79 -8.471 5.671 5.437 1.00 0.00 H new ATOM 0 HE1 TYR A 79 -5.880 3.073 8.714 1.00 0.00 H new ATOM 0 HE2 TYR A 79 -7.639 6.749 7.478 1.00 0.00 H new ATOM 0 HH TYR A 79 -6.517 6.524 9.364 1.00 0.00 H new ATOM 1237 N THR A 80 -9.433 1.658 2.614 1.00 0.00 N ATOM 1238 CA THR A 80 -10.007 1.178 1.363 1.00 0.00 C ATOM 1239 C THR A 80 -10.547 2.338 0.529 1.00 0.00 C ATOM 1240 O THR A 80 -10.381 3.503 0.886 1.00 0.00 O ATOM 1241 CB THR A 80 -11.129 0.168 1.636 1.00 0.00 C ATOM 1242 OG1 THR A 80 -12.380 0.821 1.747 1.00 0.00 O ATOM 1243 CG2 THR A 80 -10.925 -0.643 2.899 1.00 0.00 C ATOM 0 H THR A 80 -9.866 2.505 2.981 1.00 0.00 H new ATOM 0 HA THR A 80 -9.214 0.684 0.801 1.00 0.00 H new ATOM 0 HB THR A 80 -11.108 -0.511 0.783 1.00 0.00 H new ATOM 0 HG1 THR A 80 -12.304 1.570 2.375 1.00 0.00 H new ATOM 0 HG21 THR A 80 -11.758 -1.335 3.026 1.00 0.00 H new ATOM 0 HG22 THR A 80 -9.994 -1.205 2.824 1.00 0.00 H new ATOM 0 HG23 THR A 80 -10.876 0.027 3.758 1.00 0.00 H new ATOM 1251 N MET A 81 -11.197 2.005 -0.583 1.00 0.00 N ATOM 1252 CA MET A 81 -11.768 3.015 -1.467 1.00 0.00 C ATOM 1253 C MET A 81 -13.251 3.225 -1.165 1.00 0.00 C ATOM 1254 O MET A 81 -14.033 3.563 -2.053 1.00 0.00 O ATOM 1255 CB MET A 81 -11.587 2.602 -2.929 1.00 0.00 C ATOM 1256 CG MET A 81 -11.075 3.719 -3.823 1.00 0.00 C ATOM 1257 SD MET A 81 -9.276 3.846 -3.818 1.00 0.00 S ATOM 1258 CE MET A 81 -8.984 4.502 -2.178 1.00 0.00 C ATOM 0 H MET A 81 -11.341 1.044 -0.893 1.00 0.00 H new ATOM 0 HA MET A 81 -11.243 3.955 -1.294 1.00 0.00 H new ATOM 0 HB2 MET A 81 -10.892 1.764 -2.977 1.00 0.00 H new ATOM 0 HB3 MET A 81 -12.542 2.247 -3.317 1.00 0.00 H new ATOM 0 HG2 MET A 81 -11.420 3.550 -4.843 1.00 0.00 H new ATOM 0 HG3 MET A 81 -11.503 4.666 -3.495 1.00 0.00 H new ATOM 0 HE1 MET A 81 -8.028 5.025 -2.160 1.00 0.00 H new ATOM 0 HE2 MET A 81 -9.782 5.197 -1.917 1.00 0.00 H new ATOM 0 HE3 MET A 81 -8.964 3.684 -1.457 1.00 0.00 H new ATOM 1268 N ASP A 82 -13.630 3.021 0.094 1.00 0.00 N ATOM 1269 CA ASP A 82 -15.016 3.186 0.512 1.00 0.00 C ATOM 1270 C ASP A 82 -15.096 3.859 1.881 1.00 0.00 C ATOM 1271 O ASP A 82 -14.342 3.518 2.793 1.00 0.00 O ATOM 1272 CB ASP A 82 -15.720 1.828 0.560 1.00 0.00 C ATOM 1273 CG ASP A 82 -17.195 1.953 0.888 1.00 0.00 C ATOM 1274 OD1 ASP A 82 -17.531 2.054 2.087 1.00 0.00 O ATOM 1275 OD2 ASP A 82 -18.014 1.950 -0.055 1.00 0.00 O ATOM 0 H ASP A 82 -12.995 2.741 0.842 1.00 0.00 H new ATOM 0 HA ASP A 82 -15.516 3.824 -0.217 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -15.606 1.328 -0.402 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -15.237 1.197 1.306 1.00 0.00 H new ATOM 1280 N PRO A 83 -16.014 4.829 2.048 1.00 0.00 N ATOM 1281 CA PRO A 83 -16.186 5.544 3.311 1.00 0.00 C ATOM 1282 C PRO A 83 -17.039 4.766 4.308 1.00 0.00 C ATOM 1283 O PRO A 83 -18.036 5.280 4.821 1.00 0.00 O ATOM 1284 CB PRO A 83 -16.896 6.823 2.878 1.00 0.00 C ATOM 1285 CG PRO A 83 -17.719 6.411 1.705 1.00 0.00 C ATOM 1286 CD PRO A 83 -16.959 5.305 1.017 1.00 0.00 C ATOM 0 HA PRO A 83 -15.240 5.712 3.827 1.00 0.00 H new ATOM 0 HB2 PRO A 83 -17.518 7.223 3.679 1.00 0.00 H new ATOM 0 HB3 PRO A 83 -16.183 7.602 2.609 1.00 0.00 H new ATOM 0 HG2 PRO A 83 -18.703 6.066 2.023 1.00 0.00 H new ATOM 0 HG3 PRO A 83 -17.879 7.251 1.029 1.00 0.00 H new ATOM 0 HD2 PRO A 83 -17.625 4.508 0.687 1.00 0.00 H new ATOM 0 HD3 PRO A 83 -16.436 5.670 0.133 1.00 0.00 H new ATOM 1294 N SER A 84 -16.646 3.527 4.580 1.00 0.00 N ATOM 1295 CA SER A 84 -17.377 2.680 5.517 1.00 0.00 C ATOM 1296 C SER A 84 -16.477 1.579 6.072 1.00 0.00 C ATOM 1297 O SER A 84 -16.944 0.487 6.397 1.00 0.00 O ATOM 1298 CB SER A 84 -18.596 2.060 4.831 1.00 0.00 C ATOM 1299 OG SER A 84 -19.203 2.981 3.942 1.00 0.00 O ATOM 0 H SER A 84 -15.825 3.086 4.165 1.00 0.00 H new ATOM 0 HA SER A 84 -17.712 3.303 6.346 1.00 0.00 H new ATOM 0 HB2 SER A 84 -18.294 1.167 4.284 1.00 0.00 H new ATOM 0 HB3 SER A 84 -19.319 1.745 5.583 1.00 0.00 H new ATOM 0 HG SER A 84 -18.795 2.897 3.055 1.00 0.00 H new ATOM 1305 N VAL A 85 -15.188 1.875 6.181 1.00 0.00 N ATOM 1306 CA VAL A 85 -14.219 0.913 6.699 1.00 0.00 C ATOM 1307 C VAL A 85 -13.300 1.563 7.719 1.00 0.00 C ATOM 1308 O VAL A 85 -13.254 1.158 8.881 1.00 0.00 O ATOM 1309 CB VAL A 85 -13.343 0.308 5.582 1.00 0.00 C ATOM 1310 CG1 VAL A 85 -13.015 -1.145 5.887 1.00 0.00 C ATOM 1311 CG2 VAL A 85 -14.020 0.440 4.228 1.00 0.00 C ATOM 0 H VAL A 85 -14.787 2.775 5.917 1.00 0.00 H new ATOM 0 HA VAL A 85 -14.802 0.118 7.165 1.00 0.00 H new ATOM 0 HB VAL A 85 -12.408 0.867 5.543 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -12.397 -1.554 5.088 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -12.474 -1.205 6.831 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -13.939 -1.719 5.961 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -13.382 0.006 3.458 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -14.975 -0.085 4.246 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -14.189 1.494 4.007 1.00 0.00 H new ATOM 1321 N ARG A 86 -12.551 2.566 7.261 1.00 0.00 N ATOM 1322 CA ARG A 86 -11.598 3.285 8.105 1.00 0.00 C ATOM 1323 C ARG A 86 -10.264 2.544 8.153 1.00 0.00 C ATOM 1324 O ARG A 86 -9.203 3.163 8.185 1.00 0.00 O ATOM 1325 CB ARG A 86 -12.146 3.478 9.523 1.00 0.00 C ATOM 1326 CG ARG A 86 -11.585 4.699 10.232 1.00 0.00 C ATOM 1327 CD ARG A 86 -11.830 5.970 9.433 1.00 0.00 C ATOM 1328 NE ARG A 86 -11.641 7.170 10.242 1.00 0.00 N ATOM 1329 CZ ARG A 86 -12.543 7.635 11.102 1.00 0.00 C ATOM 1330 NH1 ARG A 86 -13.698 7.003 11.270 1.00 0.00 N ATOM 1331 NH2 ARG A 86 -12.290 8.735 11.799 1.00 0.00 N ATOM 0 H ARG A 86 -12.588 2.902 6.298 1.00 0.00 H new ATOM 0 HA ARG A 86 -11.441 4.270 7.666 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -13.232 3.563 9.475 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -11.921 2.590 10.114 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -12.044 4.793 11.216 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -10.515 4.569 10.391 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -11.153 5.998 8.580 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -12.844 5.958 9.034 1.00 0.00 H new ATOM 0 HE ARG A 86 -10.765 7.683 10.142 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -13.898 6.156 10.738 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -14.386 7.364 11.931 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -11.404 9.224 11.676 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -12.982 9.091 12.458 1.00 0.00 H new ATOM 1345 N TRP A 87 -10.331 1.214 8.156 1.00 0.00 N ATOM 1346 CA TRP A 87 -9.135 0.381 8.191 1.00 0.00 C ATOM 1347 C TRP A 87 -9.482 -1.058 7.809 1.00 0.00 C ATOM 1348 O TRP A 87 -10.553 -1.557 8.155 1.00 0.00 O ATOM 1349 CB TRP A 87 -8.480 0.461 9.580 1.00 0.00 C ATOM 1350 CG TRP A 87 -8.025 -0.855 10.138 1.00 0.00 C ATOM 1351 CD1 TRP A 87 -8.807 -1.928 10.453 1.00 0.00 C ATOM 1352 CD2 TRP A 87 -6.684 -1.227 10.452 1.00 0.00 C ATOM 1353 NE1 TRP A 87 -8.029 -2.950 10.938 1.00 0.00 N ATOM 1354 CE2 TRP A 87 -6.721 -2.541 10.948 1.00 0.00 C ATOM 1355 CE3 TRP A 87 -5.450 -0.576 10.360 1.00 0.00 C ATOM 1356 CZ2 TRP A 87 -5.574 -3.215 11.351 1.00 0.00 C ATOM 1357 CZ3 TRP A 87 -4.311 -1.247 10.762 1.00 0.00 C ATOM 1358 CH2 TRP A 87 -4.380 -2.555 11.250 1.00 0.00 C ATOM 0 H TRP A 87 -11.206 0.690 8.134 1.00 0.00 H new ATOM 0 HA TRP A 87 -8.414 0.750 7.461 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -7.623 1.132 9.524 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -9.190 0.909 10.276 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -9.880 -1.967 10.338 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -8.368 -3.863 11.241 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -5.388 0.434 9.981 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -5.624 -4.225 11.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -3.353 -0.753 10.698 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -3.472 -3.055 11.554 1.00 0.00 H new ATOM 1369 N GLU A 88 -8.575 -1.726 7.103 1.00 0.00 N ATOM 1370 CA GLU A 88 -8.801 -3.108 6.689 1.00 0.00 C ATOM 1371 C GLU A 88 -7.494 -3.790 6.289 1.00 0.00 C ATOM 1372 O GLU A 88 -6.512 -3.128 5.957 1.00 0.00 O ATOM 1373 CB GLU A 88 -9.794 -3.159 5.527 1.00 0.00 C ATOM 1374 CG GLU A 88 -11.154 -3.715 5.916 1.00 0.00 C ATOM 1375 CD GLU A 88 -12.105 -3.811 4.738 1.00 0.00 C ATOM 1376 OE1 GLU A 88 -11.637 -3.693 3.585 1.00 0.00 O ATOM 1377 OE2 GLU A 88 -13.317 -4.007 4.967 1.00 0.00 O ATOM 0 H GLU A 88 -7.680 -1.336 6.806 1.00 0.00 H new ATOM 0 HA GLU A 88 -9.218 -3.646 7.540 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -9.923 -2.154 5.125 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -9.375 -3.771 4.728 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -11.026 -4.704 6.356 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -11.596 -3.080 6.684 1.00 0.00 H new ATOM 1384 N TYR A 89 -7.499 -5.118 6.310 1.00 0.00 N ATOM 1385 CA TYR A 89 -6.322 -5.897 5.932 1.00 0.00 C ATOM 1386 C TYR A 89 -6.359 -6.224 4.444 1.00 0.00 C ATOM 1387 O TYR A 89 -7.391 -6.051 3.799 1.00 0.00 O ATOM 1388 CB TYR A 89 -6.251 -7.188 6.746 1.00 0.00 C ATOM 1389 CG TYR A 89 -5.956 -6.962 8.210 1.00 0.00 C ATOM 1390 CD1 TYR A 89 -6.805 -6.193 8.993 1.00 0.00 C ATOM 1391 CD2 TYR A 89 -4.831 -7.517 8.804 1.00 0.00 C ATOM 1392 CE1 TYR A 89 -6.540 -5.982 10.331 1.00 0.00 C ATOM 1393 CE2 TYR A 89 -4.560 -7.310 10.144 1.00 0.00 C ATOM 1394 CZ TYR A 89 -5.416 -6.541 10.901 1.00 0.00 C ATOM 1395 OH TYR A 89 -5.150 -6.334 12.235 1.00 0.00 O ATOM 0 H TYR A 89 -8.305 -5.680 6.585 1.00 0.00 H new ATOM 0 HA TYR A 89 -5.434 -5.300 6.142 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -7.198 -7.720 6.652 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -5.480 -7.833 6.324 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -7.686 -5.753 8.549 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -4.158 -8.119 8.211 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -7.210 -5.382 10.929 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -3.682 -7.749 10.595 1.00 0.00 H new ATOM 0 HH TYR A 89 -4.322 -6.797 12.479 1.00 0.00 H new ATOM 1405 N CYS A 90 -5.243 -6.704 3.905 1.00 0.00 N ATOM 1406 CA CYS A 90 -5.182 -7.059 2.489 1.00 0.00 C ATOM 1407 C CYS A 90 -5.295 -8.567 2.305 1.00 0.00 C ATOM 1408 O CYS A 90 -4.994 -9.337 3.216 1.00 0.00 O ATOM 1409 CB CYS A 90 -3.885 -6.561 1.849 1.00 0.00 C ATOM 1410 SG CYS A 90 -3.837 -6.770 0.036 1.00 0.00 S ATOM 0 H CYS A 90 -4.376 -6.856 4.420 1.00 0.00 H new ATOM 0 HA CYS A 90 -6.024 -6.574 1.995 1.00 0.00 H new ATOM 0 HB2 CYS A 90 -3.754 -5.506 2.088 1.00 0.00 H new ATOM 0 HB3 CYS A 90 -3.044 -7.095 2.290 1.00 0.00 H new ATOM 1415 N ASN A 91 -5.730 -8.982 1.117 1.00 0.00 N ATOM 1416 CA ASN A 91 -5.877 -10.404 0.805 1.00 0.00 C ATOM 1417 C ASN A 91 -4.643 -11.187 1.249 1.00 0.00 C ATOM 1418 O ASN A 91 -3.638 -11.236 0.541 1.00 0.00 O ATOM 1419 CB ASN A 91 -6.114 -10.607 -0.697 1.00 0.00 C ATOM 1420 CG ASN A 91 -5.398 -9.578 -1.552 1.00 0.00 C ATOM 1421 OD1 ASN A 91 -6.015 -8.908 -2.381 1.00 0.00 O ATOM 1422 ND2 ASN A 91 -4.091 -9.448 -1.358 1.00 0.00 N ATOM 0 H ASN A 91 -5.987 -8.355 0.354 1.00 0.00 H new ATOM 0 HA ASN A 91 -6.743 -10.779 1.351 1.00 0.00 H new ATOM 0 HB2 ASN A 91 -5.779 -11.605 -0.981 1.00 0.00 H new ATOM 0 HB3 ASN A 91 -7.184 -10.560 -0.901 1.00 0.00 H new ATOM 0 HD21 ASN A 91 -3.559 -8.773 -1.907 1.00 0.00 H new ATOM 0 HD22 ASN A 91 -3.619 -10.023 -0.660 1.00 0.00 H new ATOM 1429 N LEU A 92 -4.726 -11.790 2.431 1.00 0.00 N ATOM 1430 CA LEU A 92 -3.623 -12.556 2.983 1.00 0.00 C ATOM 1431 C LEU A 92 -4.116 -13.564 4.018 1.00 0.00 C ATOM 1432 O LEU A 92 -4.545 -13.192 5.110 1.00 0.00 O ATOM 1433 CB LEU A 92 -2.605 -11.618 3.633 1.00 0.00 C ATOM 1434 CG LEU A 92 -1.515 -11.081 2.702 1.00 0.00 C ATOM 1435 CD1 LEU A 92 -1.946 -9.762 2.078 1.00 0.00 C ATOM 1436 CD2 LEU A 92 -0.206 -10.911 3.460 1.00 0.00 C ATOM 0 H LEU A 92 -5.554 -11.760 3.026 1.00 0.00 H new ATOM 0 HA LEU A 92 -3.151 -13.100 2.165 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -3.140 -10.772 4.063 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -2.126 -12.145 4.458 1.00 0.00 H new ATOM 0 HG LEU A 92 -1.359 -11.804 1.901 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -1.158 -9.396 1.420 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -2.859 -9.913 1.502 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -2.130 -9.030 2.865 1.00 0.00 H new ATOM 0 HD21 LEU A 92 0.559 -10.528 2.784 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -0.349 -10.208 4.281 1.00 0.00 H new ATOM 0 HD23 LEU A 92 0.111 -11.875 3.859 1.00 0.00 H new ATOM 1448 N THR A 93 -4.032 -14.839 3.670 1.00 0.00 N ATOM 1449 CA THR A 93 -4.445 -15.915 4.561 1.00 0.00 C ATOM 1450 C THR A 93 -3.439 -17.050 4.508 1.00 0.00 C ATOM 1451 O THR A 93 -3.010 -17.462 3.432 1.00 0.00 O ATOM 1452 CB THR A 93 -5.837 -16.432 4.193 1.00 0.00 C ATOM 1453 OG1 THR A 93 -5.891 -16.865 2.848 1.00 0.00 O ATOM 1454 CG2 THR A 93 -6.913 -15.397 4.391 1.00 0.00 C ATOM 0 H THR A 93 -3.678 -15.157 2.768 1.00 0.00 H new ATOM 0 HA THR A 93 -4.487 -15.518 5.575 1.00 0.00 H new ATOM 0 HB THR A 93 -6.020 -17.269 4.867 1.00 0.00 H new ATOM 0 HG1 THR A 93 -5.663 -17.817 2.801 1.00 0.00 H new ATOM 0 HG21 THR A 93 -7.879 -15.819 4.114 1.00 0.00 H new ATOM 0 HG22 THR A 93 -6.936 -15.092 5.437 1.00 0.00 H new ATOM 0 HG23 THR A 93 -6.703 -14.530 3.765 1.00 0.00 H new ATOM 1462 N ARG A 94 -3.056 -17.545 5.671 1.00 0.00 N ATOM 1463 CA ARG A 94 -2.089 -18.624 5.745 1.00 0.00 C ATOM 1464 C ARG A 94 -2.635 -19.882 5.081 1.00 0.00 C ATOM 1465 O ARG A 94 -3.585 -20.495 5.571 1.00 0.00 O ATOM 1466 CB ARG A 94 -1.735 -18.897 7.205 1.00 0.00 C ATOM 1467 CG ARG A 94 -0.259 -18.709 7.511 1.00 0.00 C ATOM 1468 CD ARG A 94 -0.043 -17.998 8.839 1.00 0.00 C ATOM 1469 NE ARG A 94 0.755 -18.798 9.765 1.00 0.00 N ATOM 1470 CZ ARG A 94 0.313 -19.907 10.357 1.00 0.00 C ATOM 1471 NH1 ARG A 94 -0.917 -20.347 10.125 1.00 0.00 N ATOM 1472 NH2 ARG A 94 1.104 -20.575 11.185 1.00 0.00 N ATOM 0 H ARG A 94 -3.399 -17.218 6.574 1.00 0.00 H new ATOM 0 HA ARG A 94 -1.186 -18.327 5.211 1.00 0.00 H new ATOM 0 HB2 ARG A 94 -2.319 -18.234 7.843 1.00 0.00 H new ATOM 0 HB3 ARG A 94 -2.024 -19.917 7.457 1.00 0.00 H new ATOM 0 HG2 ARG A 94 0.234 -19.681 7.535 1.00 0.00 H new ATOM 0 HG3 ARG A 94 0.208 -18.134 6.711 1.00 0.00 H new ATOM 0 HD2 ARG A 94 0.454 -17.044 8.663 1.00 0.00 H new ATOM 0 HD3 ARG A 94 -1.009 -17.775 9.292 1.00 0.00 H new ATOM 0 HE ARG A 94 1.705 -18.490 9.970 1.00 0.00 H new ATOM 0 HH11 ARG A 94 -1.530 -19.836 9.490 1.00 0.00 H new ATOM 0 HH12 ARG A 94 -1.249 -21.197 10.581 1.00 0.00 H new ATOM 0 HH21 ARG A 94 2.050 -20.240 11.368 1.00 0.00 H new ATOM 0 HH22 ARG A 94 0.767 -21.424 11.639 1.00 0.00 H new ATOM 1486 N CYS A 95 -2.029 -20.258 3.961 1.00 0.00 N ATOM 1487 CA CYS A 95 -2.451 -21.441 3.222 1.00 0.00 C ATOM 1488 C CYS A 95 -1.681 -22.677 3.680 1.00 0.00 C ATOM 1489 O CYS A 95 -0.558 -22.572 4.173 1.00 0.00 O ATOM 1490 CB CYS A 95 -2.271 -21.222 1.721 1.00 0.00 C ATOM 1491 SG CYS A 95 -3.829 -20.908 0.829 1.00 0.00 S ATOM 0 H CYS A 95 -1.243 -19.760 3.544 1.00 0.00 H new ATOM 0 HA CYS A 95 -3.508 -21.610 3.426 1.00 0.00 H new ATOM 0 HB2 CYS A 95 -1.598 -20.379 1.565 1.00 0.00 H new ATOM 0 HB3 CYS A 95 -1.788 -22.099 1.291 1.00 0.00 H new