USER MOD reduce.3.24.130724 H: found=0, std=0, add=604, rem=0, adj=25 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 38 THR OG1 : rot -170:sc= 0.454 USER MOD Set 1.2: A 65 ASN : amide:sc= -1.03 K(o=-0.58,f=-3.9!) USER MOD Set 2.1: A 45 MET CE :methyl -163:sc= -4.83! (180deg=-4.58!) USER MOD Set 2.2: A 50 HIS : no HE2:sc= -7.93! C(o=-13!,f=-18!) USER MOD Set 3.1: A 40 GLN : amide:sc= -1.59 K(o=-2.9,f=-11!) USER MOD Set 3.2: A 81 MET CE :methyl 157:sc= -1.32 (180deg=-2.13) USER MOD Single : A 19 TYR OH : rot 180:sc= -3.9! USER MOD Single : A 24 GLN : amide:sc= -2.94 K(o=-2.9,f=-9.5!) USER MOD Single : A 25 SER OG : rot -9:sc= 0.746 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -115:sc= 0.674 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.143 USER MOD Single : A 33 THR OG1 : rot 126:sc= -3.5! USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.929 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= -0.0234 USER MOD Single : A 44 SER OG : rot -69:sc= 0.114 USER MOD Single : A 46 THR OG1 : rot -135:sc= -1.54! USER MOD Single : A 48 HIS : no HD1:sc= -4.31! C(o=-4.3!,f=-8.4!) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 130:sc= -3.76! USER MOD Single : A 59 ASN : amide:sc= -0.441 X(o=-0.44,f=-0.16) USER MOD Single : A 63 THR OG1 : rot -81:sc= -0.85 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 ASN : amide:sc= -6.72! C(o=-6.7!,f=-8.3!) USER MOD Single : A 79 TYR OH : rot 138:sc= 0.308 USER MOD Single : A 80 THR OG1 : rot -177:sc= -0.433 USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 91 ASN : amide:sc= -7.58! C(o=-7.6!,f=-7.4!) USER MOD Single : A 93 THR OG1 : rot -89:sc= -2.29! USER MOD ----------------------------------------------------------------- ATOM 235 N ASP A 17 -8.617 -15.166 -0.058 1.00 0.00 N ATOM 236 CA ASP A 17 -7.227 -15.468 -0.375 1.00 0.00 C ATOM 237 C ASP A 17 -6.575 -16.269 0.743 1.00 0.00 C ATOM 238 O ASP A 17 -7.040 -16.241 1.877 1.00 0.00 O ATOM 239 CB ASP A 17 -6.442 -14.181 -0.620 1.00 0.00 C ATOM 240 CG ASP A 17 -6.492 -13.742 -2.071 1.00 0.00 C ATOM 241 OD1 ASP A 17 -7.607 -13.508 -2.582 1.00 0.00 O ATOM 242 OD2 ASP A 17 -5.416 -13.635 -2.697 1.00 0.00 O ATOM 0 HA ASP A 17 -7.214 -16.069 -1.284 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -6.843 -13.388 0.011 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.404 -14.330 -0.324 1.00 0.00 H new ATOM 247 N CYS A 18 -5.494 -16.975 0.412 1.00 0.00 N ATOM 248 CA CYS A 18 -4.769 -17.785 1.383 1.00 0.00 C ATOM 249 C CYS A 18 -3.487 -17.073 1.829 1.00 0.00 C ATOM 250 O CYS A 18 -3.125 -16.028 1.289 1.00 0.00 O ATOM 251 CB CYS A 18 -4.484 -19.187 0.810 1.00 0.00 C ATOM 252 SG CYS A 18 -2.751 -19.518 0.335 1.00 0.00 S ATOM 0 H CYS A 18 -5.101 -17.000 -0.529 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.390 -17.916 2.269 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.786 -19.929 1.550 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.115 -19.335 -0.066 1.00 0.00 H new ATOM 257 N TYR A 19 -2.829 -17.627 2.844 1.00 0.00 N ATOM 258 CA TYR A 19 -1.616 -17.037 3.401 1.00 0.00 C ATOM 259 C TYR A 19 -0.382 -17.825 2.979 1.00 0.00 C ATOM 260 O TYR A 19 -0.281 -19.020 3.251 1.00 0.00 O ATOM 261 CB TYR A 19 -1.707 -17.042 4.928 1.00 0.00 C ATOM 262 CG TYR A 19 -1.927 -15.685 5.546 1.00 0.00 C ATOM 263 CD1 TYR A 19 -0.949 -14.702 5.486 1.00 0.00 C ATOM 264 CD2 TYR A 19 -3.113 -15.391 6.204 1.00 0.00 C ATOM 265 CE1 TYR A 19 -1.148 -13.464 6.064 1.00 0.00 C ATOM 266 CE2 TYR A 19 -3.319 -14.158 6.786 1.00 0.00 C ATOM 267 CZ TYR A 19 -2.334 -13.199 6.713 1.00 0.00 C ATOM 268 OH TYR A 19 -2.538 -11.973 7.293 1.00 0.00 O ATOM 0 H TYR A 19 -3.119 -18.492 3.301 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.527 -16.017 3.026 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.522 -17.700 5.229 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.788 -17.467 5.333 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.018 -14.909 4.979 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.888 -16.141 6.261 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.379 -12.708 6.008 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.247 -13.946 7.296 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.426 -11.951 7.708 1.00 0.00 H new ATOM 278 N ARG A 20 0.564 -17.161 2.331 1.00 0.00 N ATOM 279 CA ARG A 20 1.782 -17.830 1.898 1.00 0.00 C ATOM 280 C ARG A 20 3.021 -17.047 2.312 1.00 0.00 C ATOM 281 O ARG A 20 3.212 -15.901 1.905 1.00 0.00 O ATOM 282 CB ARG A 20 1.752 -18.043 0.385 1.00 0.00 C ATOM 283 CG ARG A 20 0.478 -18.721 -0.097 1.00 0.00 C ATOM 284 CD ARG A 20 0.119 -18.292 -1.511 1.00 0.00 C ATOM 285 NE ARG A 20 -0.829 -19.209 -2.139 1.00 0.00 N ATOM 286 CZ ARG A 20 -0.485 -20.372 -2.686 1.00 0.00 C ATOM 287 NH1 ARG A 20 0.784 -20.762 -2.688 1.00 0.00 N ATOM 288 NH2 ARG A 20 -1.410 -21.146 -3.236 1.00 0.00 N ATOM 0 H ARG A 20 0.513 -16.170 2.095 1.00 0.00 H new ATOM 0 HA ARG A 20 1.832 -18.802 2.388 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.855 -17.079 -0.114 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.611 -18.647 0.092 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.606 -19.803 -0.065 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.343 -18.477 0.578 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.308 -17.289 -1.488 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.025 -18.239 -2.114 1.00 0.00 H new ATOM 0 HE ARG A 20 -1.813 -18.942 -2.159 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.500 -20.169 -2.269 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.043 -21.655 -3.109 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -2.386 -20.850 -3.240 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.146 -22.037 -3.655 1.00 0.00 H new ATOM 302 N GLY A 21 3.854 -17.676 3.138 1.00 0.00 N ATOM 303 CA GLY A 21 5.061 -17.027 3.612 1.00 0.00 C ATOM 304 C GLY A 21 4.755 -15.735 4.339 1.00 0.00 C ATOM 305 O GLY A 21 4.450 -15.741 5.532 1.00 0.00 O ATOM 0 H GLY A 21 3.713 -18.624 3.487 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.598 -17.701 4.279 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.719 -16.822 2.768 1.00 0.00 H new ATOM 309 N ASP A 22 4.821 -14.628 3.612 1.00 0.00 N ATOM 310 CA ASP A 22 4.532 -13.322 4.181 1.00 0.00 C ATOM 311 C ASP A 22 3.973 -12.393 3.114 1.00 0.00 C ATOM 312 O ASP A 22 4.728 -11.738 2.396 1.00 0.00 O ATOM 313 CB ASP A 22 5.790 -12.708 4.799 1.00 0.00 C ATOM 314 CG ASP A 22 6.541 -13.689 5.680 1.00 0.00 C ATOM 315 OD1 ASP A 22 7.281 -14.532 5.131 1.00 0.00 O ATOM 316 OD2 ASP A 22 6.385 -13.615 6.917 1.00 0.00 O ATOM 0 H ASP A 22 5.073 -14.610 2.624 1.00 0.00 H new ATOM 0 HA ASP A 22 3.787 -13.451 4.966 1.00 0.00 H new ATOM 0 HB2 ASP A 22 6.449 -12.360 4.004 1.00 0.00 H new ATOM 0 HB3 ASP A 22 5.512 -11.834 5.388 1.00 0.00 H new ATOM 321 N GLY A 23 2.644 -12.346 3.012 1.00 0.00 N ATOM 322 CA GLY A 23 1.992 -11.493 2.024 1.00 0.00 C ATOM 323 C GLY A 23 2.715 -10.174 1.813 1.00 0.00 C ATOM 324 O GLY A 23 2.741 -9.641 0.704 1.00 0.00 O ATOM 0 H GLY A 23 2.005 -12.884 3.597 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.933 -12.025 1.075 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.969 -11.294 2.342 1.00 0.00 H new ATOM 328 N GLN A 24 3.318 -9.657 2.882 1.00 0.00 N ATOM 329 CA GLN A 24 4.061 -8.404 2.816 1.00 0.00 C ATOM 330 C GLN A 24 5.176 -8.495 1.772 1.00 0.00 C ATOM 331 O GLN A 24 5.016 -8.043 0.639 1.00 0.00 O ATOM 332 CB GLN A 24 4.640 -8.072 4.196 1.00 0.00 C ATOM 333 CG GLN A 24 5.660 -6.941 4.191 1.00 0.00 C ATOM 334 CD GLN A 24 7.082 -7.437 4.372 1.00 0.00 C ATOM 335 OE1 GLN A 24 7.981 -7.072 3.616 1.00 0.00 O ATOM 336 NE2 GLN A 24 7.292 -8.276 5.380 1.00 0.00 N ATOM 0 H GLN A 24 3.305 -10.089 3.806 1.00 0.00 H new ATOM 0 HA GLN A 24 3.382 -7.605 2.517 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.822 -7.806 4.866 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.109 -8.967 4.605 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.587 -6.395 3.251 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.420 -6.237 4.988 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.517 -8.553 5.983 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.228 -8.644 5.551 1.00 0.00 H new ATOM 345 N SER A 25 6.304 -9.088 2.164 1.00 0.00 N ATOM 346 CA SER A 25 7.448 -9.247 1.267 1.00 0.00 C ATOM 347 C SER A 25 7.747 -7.960 0.501 1.00 0.00 C ATOM 348 O SER A 25 8.271 -7.998 -0.612 1.00 0.00 O ATOM 349 CB SER A 25 7.189 -10.389 0.281 1.00 0.00 C ATOM 350 OG SER A 25 6.264 -9.998 -0.720 1.00 0.00 O ATOM 0 H SER A 25 6.450 -9.467 3.100 1.00 0.00 H new ATOM 0 HA SER A 25 8.318 -9.483 1.880 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.127 -10.692 -0.184 1.00 0.00 H new ATOM 0 HB3 SER A 25 6.804 -11.257 0.817 1.00 0.00 H new ATOM 0 HG SER A 25 5.875 -9.130 -0.485 1.00 0.00 H new ATOM 356 N TYR A 26 7.410 -6.822 1.103 1.00 0.00 N ATOM 357 CA TYR A 26 7.644 -5.524 0.476 1.00 0.00 C ATOM 358 C TYR A 26 7.030 -5.470 -0.921 1.00 0.00 C ATOM 359 O TYR A 26 6.502 -6.465 -1.416 1.00 0.00 O ATOM 360 CB TYR A 26 9.144 -5.237 0.397 1.00 0.00 C ATOM 361 CG TYR A 26 9.693 -4.543 1.623 1.00 0.00 C ATOM 362 CD1 TYR A 26 10.162 -5.276 2.707 1.00 0.00 C ATOM 363 CD2 TYR A 26 9.743 -3.157 1.698 1.00 0.00 C ATOM 364 CE1 TYR A 26 10.665 -4.645 3.830 1.00 0.00 C ATOM 365 CE2 TYR A 26 10.245 -2.520 2.817 1.00 0.00 C ATOM 366 CZ TYR A 26 10.704 -3.269 3.879 1.00 0.00 C ATOM 367 OH TYR A 26 11.203 -2.639 4.995 1.00 0.00 O ATOM 0 H TYR A 26 6.974 -6.772 2.024 1.00 0.00 H new ATOM 0 HA TYR A 26 7.165 -4.762 1.091 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.678 -6.176 0.252 1.00 0.00 H new ATOM 0 HB3 TYR A 26 9.342 -4.619 -0.479 1.00 0.00 H new ATOM 0 HD1 TYR A 26 10.133 -6.355 2.672 1.00 0.00 H new ATOM 0 HD2 TYR A 26 9.384 -2.567 0.868 1.00 0.00 H new ATOM 0 HE1 TYR A 26 11.025 -5.228 4.664 1.00 0.00 H new ATOM 0 HE2 TYR A 26 10.277 -1.441 2.859 1.00 0.00 H new ATOM 0 HH TYR A 26 11.161 -1.668 4.869 1.00 0.00 H new ATOM 377 N ARG A 27 7.106 -4.302 -1.550 1.00 0.00 N ATOM 378 CA ARG A 27 6.563 -4.115 -2.892 1.00 0.00 C ATOM 379 C ARG A 27 5.049 -4.320 -2.907 1.00 0.00 C ATOM 380 O ARG A 27 4.285 -3.355 -2.905 1.00 0.00 O ATOM 381 CB ARG A 27 7.233 -5.078 -3.875 1.00 0.00 C ATOM 382 CG ARG A 27 8.457 -4.492 -4.561 1.00 0.00 C ATOM 383 CD ARG A 27 9.033 -5.449 -5.593 1.00 0.00 C ATOM 384 NE ARG A 27 7.996 -6.035 -6.440 1.00 0.00 N ATOM 385 CZ ARG A 27 7.334 -7.154 -6.145 1.00 0.00 C ATOM 386 NH1 ARG A 27 7.593 -7.811 -5.019 1.00 0.00 N ATOM 387 NH2 ARG A 27 6.409 -7.614 -6.976 1.00 0.00 N ATOM 0 H ARG A 27 7.539 -3.469 -1.152 1.00 0.00 H new ATOM 0 HA ARG A 27 6.771 -3.090 -3.199 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.524 -5.984 -3.343 1.00 0.00 H new ATOM 0 HB3 ARG A 27 6.508 -5.373 -4.633 1.00 0.00 H new ATOM 0 HG2 ARG A 27 8.189 -3.553 -5.045 1.00 0.00 H new ATOM 0 HG3 ARG A 27 9.217 -4.260 -3.815 1.00 0.00 H new ATOM 0 HD2 ARG A 27 9.753 -4.918 -6.217 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.577 -6.245 -5.085 1.00 0.00 H new ATOM 0 HE ARG A 27 7.764 -5.558 -7.311 1.00 0.00 H new ATOM 0 HH11 ARG A 27 8.302 -7.460 -4.375 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.083 -8.667 -4.799 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.205 -7.112 -7.840 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.902 -8.470 -6.751 1.00 0.00 H new ATOM 401 N GLY A 28 4.624 -5.580 -2.927 1.00 0.00 N ATOM 402 CA GLY A 28 3.205 -5.882 -2.948 1.00 0.00 C ATOM 403 C GLY A 28 2.547 -5.459 -4.247 1.00 0.00 C ATOM 404 O GLY A 28 2.795 -4.362 -4.746 1.00 0.00 O ATOM 0 H GLY A 28 5.236 -6.396 -2.929 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.061 -6.953 -2.802 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.716 -5.378 -2.114 1.00 0.00 H new ATOM 408 N THR A 29 1.711 -6.332 -4.801 1.00 0.00 N ATOM 409 CA THR A 29 1.024 -6.035 -6.053 1.00 0.00 C ATOM 410 C THR A 29 -0.454 -6.418 -5.989 1.00 0.00 C ATOM 411 O THR A 29 -1.148 -6.404 -7.005 1.00 0.00 O ATOM 412 CB THR A 29 1.699 -6.771 -7.211 1.00 0.00 C ATOM 413 OG1 THR A 29 1.554 -8.174 -7.066 1.00 0.00 O ATOM 414 CG2 THR A 29 3.178 -6.472 -7.330 1.00 0.00 C ATOM 0 H THR A 29 1.494 -7.246 -4.405 1.00 0.00 H new ATOM 0 HA THR A 29 1.087 -4.959 -6.217 1.00 0.00 H new ATOM 0 HB THR A 29 1.199 -6.413 -8.111 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.991 -8.627 -7.817 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.595 -7.026 -8.171 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.321 -5.404 -7.493 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.685 -6.771 -6.412 1.00 0.00 H new ATOM 422 N LEU A 30 -0.936 -6.758 -4.795 1.00 0.00 N ATOM 423 CA LEU A 30 -2.332 -7.138 -4.621 1.00 0.00 C ATOM 424 C LEU A 30 -3.259 -5.972 -4.941 1.00 0.00 C ATOM 425 O LEU A 30 -4.245 -6.126 -5.662 1.00 0.00 O ATOM 426 CB LEU A 30 -2.581 -7.612 -3.190 1.00 0.00 C ATOM 427 CG LEU A 30 -3.658 -8.692 -3.048 1.00 0.00 C ATOM 428 CD1 LEU A 30 -3.025 -10.062 -2.847 1.00 0.00 C ATOM 429 CD2 LEU A 30 -4.602 -8.367 -1.897 1.00 0.00 C ATOM 0 H LEU A 30 -0.382 -6.777 -3.939 1.00 0.00 H new ATOM 0 HA LEU A 30 -2.545 -7.953 -5.313 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.646 -7.996 -2.782 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.866 -6.753 -2.582 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.238 -8.713 -3.971 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.808 -10.814 -2.748 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.397 -10.302 -3.705 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.416 -10.052 -1.943 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.358 -9.148 -1.815 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.036 -8.311 -0.967 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.088 -7.409 -2.084 1.00 0.00 H new ATOM 441 N SER A 31 -2.942 -4.805 -4.388 1.00 0.00 N ATOM 442 CA SER A 31 -3.751 -3.611 -4.600 1.00 0.00 C ATOM 443 C SER A 31 -5.157 -3.800 -4.037 1.00 0.00 C ATOM 444 O SER A 31 -6.080 -3.058 -4.377 1.00 0.00 O ATOM 445 CB SER A 31 -3.821 -3.269 -6.088 1.00 0.00 C ATOM 446 OG SER A 31 -2.554 -3.417 -6.708 1.00 0.00 O ATOM 0 H SER A 31 -2.129 -4.662 -3.789 1.00 0.00 H new ATOM 0 HA SER A 31 -3.277 -2.784 -4.072 1.00 0.00 H new ATOM 0 HB2 SER A 31 -4.547 -3.917 -6.579 1.00 0.00 H new ATOM 0 HB3 SER A 31 -4.172 -2.245 -6.212 1.00 0.00 H new ATOM 0 HG SER A 31 -2.234 -2.542 -7.012 1.00 0.00 H new ATOM 452 N THR A 32 -5.307 -4.790 -3.164 1.00 0.00 N ATOM 453 CA THR A 32 -6.587 -5.080 -2.536 1.00 0.00 C ATOM 454 C THR A 32 -6.445 -4.980 -1.025 1.00 0.00 C ATOM 455 O THR A 32 -5.499 -4.370 -0.527 1.00 0.00 O ATOM 456 CB THR A 32 -7.075 -6.476 -2.936 1.00 0.00 C ATOM 457 OG1 THR A 32 -6.339 -6.968 -4.041 1.00 0.00 O ATOM 458 CG2 THR A 32 -8.541 -6.512 -3.309 1.00 0.00 C ATOM 0 H THR A 32 -4.550 -5.409 -2.875 1.00 0.00 H new ATOM 0 HA THR A 32 -7.324 -4.352 -2.875 1.00 0.00 H new ATOM 0 HB THR A 32 -6.925 -7.098 -2.054 1.00 0.00 H new ATOM 0 HG1 THR A 32 -6.665 -7.861 -4.280 1.00 0.00 H new ATOM 0 HG21 THR A 32 -8.822 -7.529 -3.582 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.141 -6.185 -2.459 1.00 0.00 H new ATOM 0 HG23 THR A 32 -8.718 -5.847 -4.155 1.00 0.00 H new ATOM 466 N THR A 33 -7.376 -5.573 -0.295 1.00 0.00 N ATOM 467 CA THR A 33 -7.317 -5.532 1.154 1.00 0.00 C ATOM 468 C THR A 33 -8.176 -6.628 1.772 1.00 0.00 C ATOM 469 O THR A 33 -7.766 -7.268 2.737 1.00 0.00 O ATOM 470 CB THR A 33 -7.746 -4.156 1.663 1.00 0.00 C ATOM 471 OG1 THR A 33 -7.758 -4.127 3.074 1.00 0.00 O ATOM 472 CG2 THR A 33 -9.111 -3.736 1.180 1.00 0.00 C ATOM 0 H THR A 33 -8.172 -6.083 -0.678 1.00 0.00 H new ATOM 0 HA THR A 33 -6.285 -5.710 1.457 1.00 0.00 H new ATOM 0 HB THR A 33 -7.011 -3.458 1.261 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.207 -3.381 3.391 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.351 -2.751 1.579 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.115 -3.697 0.091 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.855 -4.456 1.520 1.00 0.00 H new ATOM 480 N ILE A 34 -9.367 -6.844 1.220 1.00 0.00 N ATOM 481 CA ILE A 34 -10.262 -7.869 1.746 1.00 0.00 C ATOM 482 C ILE A 34 -11.044 -8.577 0.634 1.00 0.00 C ATOM 483 O ILE A 34 -10.582 -9.576 0.088 1.00 0.00 O ATOM 484 CB ILE A 34 -11.239 -7.274 2.779 1.00 0.00 C ATOM 485 CG1 ILE A 34 -10.472 -6.504 3.850 1.00 0.00 C ATOM 486 CG2 ILE A 34 -12.081 -8.367 3.418 1.00 0.00 C ATOM 487 CD1 ILE A 34 -9.603 -7.383 4.723 1.00 0.00 C ATOM 0 H ILE A 34 -9.731 -6.329 0.418 1.00 0.00 H new ATOM 0 HA ILE A 34 -9.634 -8.611 2.238 1.00 0.00 H new ATOM 0 HB ILE A 34 -11.907 -6.586 2.261 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -9.846 -5.753 3.368 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -11.183 -5.969 4.480 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -12.763 -7.924 4.144 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -12.655 -8.881 2.647 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -11.429 -9.081 3.922 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.088 -6.768 5.461 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -10.226 -8.118 5.234 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.868 -7.898 4.104 1.00 0.00 H new ATOM 499 N THR A 35 -12.231 -8.071 0.303 1.00 0.00 N ATOM 500 CA THR A 35 -13.043 -8.688 -0.736 1.00 0.00 C ATOM 501 C THR A 35 -13.966 -7.667 -1.394 1.00 0.00 C ATOM 502 O THR A 35 -15.141 -7.946 -1.637 1.00 0.00 O ATOM 503 CB THR A 35 -13.868 -9.835 -0.149 1.00 0.00 C ATOM 504 OG1 THR A 35 -13.220 -10.391 0.981 1.00 0.00 O ATOM 505 CG2 THR A 35 -14.119 -10.956 -1.134 1.00 0.00 C ATOM 0 H THR A 35 -12.645 -7.245 0.735 1.00 0.00 H new ATOM 0 HA THR A 35 -12.371 -9.081 -1.499 1.00 0.00 H new ATOM 0 HB THR A 35 -14.826 -9.393 0.124 1.00 0.00 H new ATOM 0 HG1 THR A 35 -13.763 -11.122 1.343 1.00 0.00 H new ATOM 0 HG21 THR A 35 -14.709 -11.737 -0.654 1.00 0.00 H new ATOM 0 HG22 THR A 35 -14.662 -10.568 -1.996 1.00 0.00 H new ATOM 0 HG23 THR A 35 -13.166 -11.372 -1.463 1.00 0.00 H new ATOM 513 N GLY A 36 -13.430 -6.489 -1.684 1.00 0.00 N ATOM 514 CA GLY A 36 -14.224 -5.454 -2.316 1.00 0.00 C ATOM 515 C GLY A 36 -13.584 -4.084 -2.223 1.00 0.00 C ATOM 516 O GLY A 36 -13.807 -3.231 -3.084 1.00 0.00 O ATOM 0 H GLY A 36 -12.462 -6.232 -1.493 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -14.376 -5.709 -3.365 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -15.209 -5.422 -1.850 1.00 0.00 H new ATOM 520 N ARG A 37 -12.789 -3.869 -1.182 1.00 0.00 N ATOM 521 CA ARG A 37 -12.118 -2.591 -0.992 1.00 0.00 C ATOM 522 C ARG A 37 -10.679 -2.672 -1.487 1.00 0.00 C ATOM 523 O ARG A 37 -10.325 -3.579 -2.240 1.00 0.00 O ATOM 524 CB ARG A 37 -12.156 -2.178 0.482 1.00 0.00 C ATOM 525 CG ARG A 37 -13.427 -2.596 1.207 1.00 0.00 C ATOM 526 CD ARG A 37 -13.165 -3.726 2.191 1.00 0.00 C ATOM 527 NE ARG A 37 -14.301 -4.640 2.289 1.00 0.00 N ATOM 528 CZ ARG A 37 -14.497 -5.472 3.308 1.00 0.00 C ATOM 529 NH1 ARG A 37 -13.639 -5.508 4.321 1.00 0.00 N ATOM 530 NH2 ARG A 37 -15.557 -6.270 3.318 1.00 0.00 N ATOM 0 H ARG A 37 -12.594 -4.561 -0.459 1.00 0.00 H new ATOM 0 HA ARG A 37 -12.643 -1.833 -1.573 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -11.298 -2.614 0.993 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -12.051 -1.095 0.549 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.842 -1.739 1.738 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.174 -2.912 0.479 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -12.280 -4.280 1.880 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.950 -3.308 3.174 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.984 -4.640 1.531 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -12.824 -4.895 4.321 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -13.795 -6.148 5.099 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -16.221 -6.245 2.544 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -15.708 -6.908 4.099 1.00 0.00 H new ATOM 544 N THR A 38 -9.849 -1.719 -1.073 1.00 0.00 N ATOM 545 CA THR A 38 -8.454 -1.700 -1.494 1.00 0.00 C ATOM 546 C THR A 38 -7.531 -1.262 -0.361 1.00 0.00 C ATOM 547 O THR A 38 -7.903 -1.281 0.812 1.00 0.00 O ATOM 548 CB THR A 38 -8.275 -0.757 -2.689 1.00 0.00 C ATOM 549 OG1 THR A 38 -8.283 0.603 -2.271 1.00 0.00 O ATOM 550 CG2 THR A 38 -9.344 -0.918 -3.746 1.00 0.00 C ATOM 0 H THR A 38 -10.116 -0.956 -0.451 1.00 0.00 H new ATOM 0 HA THR A 38 -8.185 -2.716 -1.782 1.00 0.00 H new ATOM 0 HB THR A 38 -7.313 -1.029 -3.123 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.326 1.187 -3.057 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.156 -0.221 -4.562 1.00 0.00 H new ATOM 0 HG22 THR A 38 -9.326 -1.938 -4.129 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.321 -0.711 -3.310 1.00 0.00 H new ATOM 558 N CYS A 39 -6.324 -0.863 -0.740 1.00 0.00 N ATOM 559 CA CYS A 39 -5.318 -0.403 0.205 1.00 0.00 C ATOM 560 C CYS A 39 -5.376 1.119 0.372 1.00 0.00 C ATOM 561 O CYS A 39 -4.676 1.683 1.213 1.00 0.00 O ATOM 562 CB CYS A 39 -3.931 -0.820 -0.287 1.00 0.00 C ATOM 563 SG CYS A 39 -2.560 -0.245 0.763 1.00 0.00 S ATOM 0 H CYS A 39 -6.016 -0.850 -1.712 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.518 -0.858 1.175 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.893 -1.907 -0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.786 -0.436 -1.297 1.00 0.00 H new ATOM 568 N GLN A 40 -6.203 1.781 -0.438 1.00 0.00 N ATOM 569 CA GLN A 40 -6.331 3.236 -0.377 1.00 0.00 C ATOM 570 C GLN A 40 -5.029 3.899 -0.788 1.00 0.00 C ATOM 571 O GLN A 40 -4.037 3.844 -0.062 1.00 0.00 O ATOM 572 CB GLN A 40 -6.715 3.689 1.032 1.00 0.00 C ATOM 573 CG GLN A 40 -7.726 4.823 1.052 1.00 0.00 C ATOM 574 CD GLN A 40 -7.298 6.002 0.200 1.00 0.00 C ATOM 575 OE1 GLN A 40 -7.378 5.957 -1.027 1.00 0.00 O ATOM 576 NE2 GLN A 40 -6.839 7.065 0.850 1.00 0.00 N ATOM 0 H GLN A 40 -6.792 1.334 -1.141 1.00 0.00 H new ATOM 0 HA GLN A 40 -7.119 3.534 -1.068 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.124 2.839 1.579 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.816 4.006 1.560 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -8.688 4.453 0.697 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -7.872 5.156 2.079 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -6.790 7.058 1.869 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.535 7.888 0.330 1.00 0.00 H new ATOM 585 N SER A 41 -5.037 4.526 -1.955 1.00 0.00 N ATOM 586 CA SER A 41 -3.849 5.200 -2.453 1.00 0.00 C ATOM 587 C SER A 41 -3.333 6.192 -1.421 1.00 0.00 C ATOM 588 O SER A 41 -4.106 6.746 -0.639 1.00 0.00 O ATOM 589 CB SER A 41 -4.146 5.915 -3.772 1.00 0.00 C ATOM 590 OG SER A 41 -4.757 7.174 -3.545 1.00 0.00 O ATOM 0 H SER A 41 -5.848 4.582 -2.571 1.00 0.00 H new ATOM 0 HA SER A 41 -3.080 4.449 -2.634 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.220 6.052 -4.331 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.800 5.295 -4.386 1.00 0.00 H new ATOM 0 HG SER A 41 -4.935 7.611 -4.404 1.00 0.00 H new ATOM 596 N TRP A 42 -2.028 6.414 -1.421 1.00 0.00 N ATOM 597 CA TRP A 42 -1.418 7.342 -0.480 1.00 0.00 C ATOM 598 C TRP A 42 -1.470 8.770 -1.014 1.00 0.00 C ATOM 599 O TRP A 42 -0.641 9.608 -0.661 1.00 0.00 O ATOM 600 CB TRP A 42 0.024 6.934 -0.197 1.00 0.00 C ATOM 601 CG TRP A 42 0.186 5.457 0.009 1.00 0.00 C ATOM 602 CD1 TRP A 42 0.662 4.553 -0.893 1.00 0.00 C ATOM 603 CD2 TRP A 42 -0.140 4.714 1.189 1.00 0.00 C ATOM 604 NE1 TRP A 42 0.652 3.290 -0.349 1.00 0.00 N ATOM 605 CE2 TRP A 42 0.168 3.365 0.930 1.00 0.00 C ATOM 606 CE3 TRP A 42 -0.657 5.060 2.438 1.00 0.00 C ATOM 607 CZ2 TRP A 42 -0.028 2.362 1.877 1.00 0.00 C ATOM 608 CZ3 TRP A 42 -0.851 4.065 3.377 1.00 0.00 C ATOM 609 CH2 TRP A 42 -0.536 2.731 3.094 1.00 0.00 C ATOM 0 H TRP A 42 -1.372 5.966 -2.060 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.983 7.306 0.451 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.655 7.251 -1.027 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.377 7.460 0.690 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.998 4.794 -1.891 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.955 2.438 -0.820 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -0.901 6.087 2.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 0.212 1.332 1.659 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -1.253 4.321 4.346 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -0.697 1.977 3.851 1.00 0.00 H new ATOM 620 N SER A 43 -2.454 9.038 -1.864 1.00 0.00 N ATOM 621 CA SER A 43 -2.631 10.360 -2.445 1.00 0.00 C ATOM 622 C SER A 43 -4.115 10.696 -2.598 1.00 0.00 C ATOM 623 O SER A 43 -4.467 11.711 -3.200 1.00 0.00 O ATOM 624 CB SER A 43 -1.935 10.438 -3.805 1.00 0.00 C ATOM 625 OG SER A 43 -0.707 9.730 -3.793 1.00 0.00 O ATOM 0 H SER A 43 -3.145 8.351 -2.167 1.00 0.00 H new ATOM 0 HA SER A 43 -2.181 11.089 -1.771 1.00 0.00 H new ATOM 0 HB2 SER A 43 -2.588 10.026 -4.575 1.00 0.00 H new ATOM 0 HB3 SER A 43 -1.754 11.481 -4.065 1.00 0.00 H new ATOM 0 HG SER A 43 -0.284 9.795 -4.674 1.00 0.00 H new ATOM 631 N SER A 44 -4.981 9.842 -2.052 1.00 0.00 N ATOM 632 CA SER A 44 -6.421 10.064 -2.138 1.00 0.00 C ATOM 633 C SER A 44 -6.933 10.787 -0.894 1.00 0.00 C ATOM 634 O SER A 44 -7.448 10.160 0.032 1.00 0.00 O ATOM 635 CB SER A 44 -7.153 8.733 -2.309 1.00 0.00 C ATOM 636 OG SER A 44 -8.529 8.863 -1.996 1.00 0.00 O ATOM 0 H SER A 44 -4.711 8.996 -1.549 1.00 0.00 H new ATOM 0 HA SER A 44 -6.618 10.691 -3.007 1.00 0.00 H new ATOM 0 HB2 SER A 44 -7.042 8.383 -3.335 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.700 7.980 -1.664 1.00 0.00 H new ATOM 0 HG SER A 44 -8.633 9.009 -1.032 1.00 0.00 H new ATOM 642 N MET A 45 -6.788 12.108 -0.882 1.00 0.00 N ATOM 643 CA MET A 45 -7.237 12.915 0.246 1.00 0.00 C ATOM 644 C MET A 45 -8.620 13.506 -0.017 1.00 0.00 C ATOM 645 O MET A 45 -8.979 14.543 0.542 1.00 0.00 O ATOM 646 CB MET A 45 -6.234 14.038 0.524 1.00 0.00 C ATOM 647 CG MET A 45 -5.356 13.783 1.738 1.00 0.00 C ATOM 648 SD MET A 45 -3.795 14.683 1.666 1.00 0.00 S ATOM 649 CE MET A 45 -2.625 13.329 1.658 1.00 0.00 C ATOM 0 H MET A 45 -6.363 12.642 -1.640 1.00 0.00 H new ATOM 0 HA MET A 45 -7.302 12.267 1.120 1.00 0.00 H new ATOM 0 HB2 MET A 45 -5.599 14.171 -0.352 1.00 0.00 H new ATOM 0 HB3 MET A 45 -6.778 14.972 0.669 1.00 0.00 H new ATOM 0 HG2 MET A 45 -5.896 14.072 2.640 1.00 0.00 H new ATOM 0 HG3 MET A 45 -5.152 12.715 1.817 1.00 0.00 H new ATOM 0 HE1 MET A 45 -1.634 13.703 1.918 1.00 0.00 H new ATOM 0 HE2 MET A 45 -2.932 12.578 2.386 1.00 0.00 H new ATOM 0 HE3 MET A 45 -2.595 12.880 0.665 1.00 0.00 H new ATOM 659 N THR A 46 -9.394 12.840 -0.869 1.00 0.00 N ATOM 660 CA THR A 46 -10.739 13.307 -1.201 1.00 0.00 C ATOM 661 C THR A 46 -11.781 12.677 -0.275 1.00 0.00 C ATOM 662 O THR A 46 -12.597 13.383 0.318 1.00 0.00 O ATOM 663 CB THR A 46 -11.084 13.014 -2.673 1.00 0.00 C ATOM 664 OG1 THR A 46 -12.115 12.047 -2.776 1.00 0.00 O ATOM 665 CG2 THR A 46 -9.911 12.517 -3.495 1.00 0.00 C ATOM 0 H THR A 46 -9.116 11.979 -1.341 1.00 0.00 H new ATOM 0 HA THR A 46 -10.756 14.387 -1.056 1.00 0.00 H new ATOM 0 HB THR A 46 -11.401 13.977 -3.073 1.00 0.00 H new ATOM 0 HG1 THR A 46 -11.879 11.389 -3.463 1.00 0.00 H new ATOM 0 HG21 THR A 46 -10.236 12.334 -4.519 1.00 0.00 H new ATOM 0 HG22 THR A 46 -9.121 13.268 -3.494 1.00 0.00 H new ATOM 0 HG23 THR A 46 -9.531 11.591 -3.064 1.00 0.00 H new ATOM 673 N PRO A 47 -11.772 11.338 -0.136 1.00 0.00 N ATOM 674 CA PRO A 47 -12.720 10.631 0.719 1.00 0.00 C ATOM 675 C PRO A 47 -12.250 10.555 2.171 1.00 0.00 C ATOM 676 O PRO A 47 -12.995 10.887 3.092 1.00 0.00 O ATOM 677 CB PRO A 47 -12.772 9.244 0.087 1.00 0.00 C ATOM 678 CG PRO A 47 -11.419 9.039 -0.513 1.00 0.00 C ATOM 679 CD PRO A 47 -10.842 10.406 -0.800 1.00 0.00 C ATOM 0 HA PRO A 47 -13.688 11.129 0.772 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -12.993 8.479 0.832 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -13.553 9.185 -0.671 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -10.775 8.486 0.171 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -11.490 8.452 -1.429 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -9.831 10.503 -0.404 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.784 10.597 -1.872 1.00 0.00 H new ATOM 687 N HIS A 48 -11.009 10.119 2.368 1.00 0.00 N ATOM 688 CA HIS A 48 -10.441 10.004 3.706 1.00 0.00 C ATOM 689 C HIS A 48 -8.917 9.965 3.646 1.00 0.00 C ATOM 690 O HIS A 48 -8.337 9.250 2.828 1.00 0.00 O ATOM 691 CB HIS A 48 -10.974 8.755 4.411 1.00 0.00 C ATOM 692 CG HIS A 48 -10.603 7.472 3.733 1.00 0.00 C ATOM 693 ND1 HIS A 48 -10.966 7.173 2.436 1.00 0.00 N ATOM 694 CD2 HIS A 48 -9.900 6.403 4.179 1.00 0.00 C ATOM 695 CE1 HIS A 48 -10.505 5.977 2.116 1.00 0.00 C ATOM 696 NE2 HIS A 48 -9.855 5.490 3.156 1.00 0.00 N ATOM 0 H HIS A 48 -10.378 9.840 1.617 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.741 10.882 4.277 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.596 8.737 5.433 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -12.060 8.821 4.474 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -9.457 6.291 5.158 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -10.638 5.482 1.165 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -9.393 4.581 3.193 1.00 0.00 H new ATOM 705 N TRP A 49 -8.272 10.739 4.515 1.00 0.00 N ATOM 706 CA TRP A 49 -6.814 10.793 4.560 1.00 0.00 C ATOM 707 C TRP A 49 -6.215 9.394 4.667 1.00 0.00 C ATOM 708 O TRP A 49 -6.931 8.415 4.874 1.00 0.00 O ATOM 709 CB TRP A 49 -6.349 11.650 5.739 1.00 0.00 C ATOM 710 CG TRP A 49 -6.264 13.111 5.419 1.00 0.00 C ATOM 711 CD1 TRP A 49 -7.304 13.991 5.322 1.00 0.00 C ATOM 712 CD2 TRP A 49 -5.076 13.865 5.150 1.00 0.00 C ATOM 713 NE1 TRP A 49 -6.836 15.243 5.011 1.00 0.00 N ATOM 714 CE2 TRP A 49 -5.473 15.192 4.901 1.00 0.00 C ATOM 715 CE3 TRP A 49 -3.715 13.548 5.096 1.00 0.00 C ATOM 716 CZ2 TRP A 49 -4.561 16.199 4.604 1.00 0.00 C ATOM 717 CZ3 TRP A 49 -2.808 14.551 4.801 1.00 0.00 C ATOM 718 CH2 TRP A 49 -3.236 15.862 4.559 1.00 0.00 C ATOM 0 H TRP A 49 -8.737 11.338 5.198 1.00 0.00 H new ATOM 0 HA TRP A 49 -6.467 11.245 3.631 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -7.035 11.508 6.574 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -5.370 11.301 6.068 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -8.344 13.738 5.469 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -7.411 16.076 4.883 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -3.378 12.539 5.281 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -4.887 17.211 4.416 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -1.754 14.319 4.757 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -2.504 16.623 4.332 1.00 0.00 H new ATOM 729 N HIS A 50 -4.897 9.310 4.524 1.00 0.00 N ATOM 730 CA HIS A 50 -4.200 8.030 4.604 1.00 0.00 C ATOM 731 C HIS A 50 -3.055 8.095 5.612 1.00 0.00 C ATOM 732 O HIS A 50 -3.189 7.633 6.746 1.00 0.00 O ATOM 733 CB HIS A 50 -3.663 7.617 3.226 1.00 0.00 C ATOM 734 CG HIS A 50 -3.519 8.757 2.263 1.00 0.00 C ATOM 735 ND1 HIS A 50 -4.596 9.411 1.705 1.00 0.00 N ATOM 736 CD2 HIS A 50 -2.415 9.359 1.760 1.00 0.00 C ATOM 737 CE1 HIS A 50 -4.164 10.363 0.900 1.00 0.00 C ATOM 738 NE2 HIS A 50 -2.844 10.354 0.915 1.00 0.00 N ATOM 0 H HIS A 50 -4.290 10.111 4.352 1.00 0.00 H new ATOM 0 HA HIS A 50 -4.917 7.281 4.940 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -2.692 7.138 3.354 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -4.332 6.872 2.795 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -5.576 9.193 1.886 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -1.389 9.105 1.982 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.785 11.035 0.326 1.00 0.00 H new ATOM 747 N ARG A 51 -1.934 8.671 5.195 1.00 0.00 N ATOM 748 CA ARG A 51 -0.771 8.795 6.065 1.00 0.00 C ATOM 749 C ARG A 51 0.239 9.777 5.484 1.00 0.00 C ATOM 750 O ARG A 51 -0.056 10.482 4.520 1.00 0.00 O ATOM 751 CB ARG A 51 -0.115 7.427 6.273 1.00 0.00 C ATOM 752 CG ARG A 51 0.475 6.830 5.004 1.00 0.00 C ATOM 753 CD ARG A 51 1.688 5.965 5.305 1.00 0.00 C ATOM 754 NE ARG A 51 2.670 6.666 6.128 1.00 0.00 N ATOM 755 CZ ARG A 51 3.631 6.052 6.819 1.00 0.00 C ATOM 756 NH1 ARG A 51 3.740 4.730 6.786 1.00 0.00 N ATOM 757 NH2 ARG A 51 4.482 6.764 7.543 1.00 0.00 N ATOM 0 H ARG A 51 -1.806 9.059 4.261 1.00 0.00 H new ATOM 0 HA ARG A 51 -1.107 9.177 7.029 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.674 7.522 7.019 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -0.855 6.737 6.678 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -0.282 6.232 4.496 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.759 7.631 4.322 1.00 0.00 H new ATOM 0 HD2 ARG A 51 1.368 5.057 5.817 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.154 5.656 4.369 1.00 0.00 H new ATOM 0 HE ARG A 51 2.618 7.683 6.177 1.00 0.00 H new ATOM 0 HH11 ARG A 51 3.087 4.178 6.230 1.00 0.00 H new ATOM 0 HH12 ARG A 51 4.477 4.266 7.317 1.00 0.00 H new ATOM 0 HH21 ARG A 51 4.402 7.780 7.571 1.00 0.00 H new ATOM 0 HH22 ARG A 51 5.218 6.296 8.072 1.00 0.00 H new ATOM 771 N ARG A 52 1.431 9.817 6.075 1.00 0.00 N ATOM 772 CA ARG A 52 2.484 10.711 5.611 1.00 0.00 C ATOM 773 C ARG A 52 2.772 10.481 4.132 1.00 0.00 C ATOM 774 O ARG A 52 3.638 9.683 3.773 1.00 0.00 O ATOM 775 CB ARG A 52 3.760 10.503 6.430 1.00 0.00 C ATOM 776 CG ARG A 52 3.841 11.389 7.663 1.00 0.00 C ATOM 777 CD ARG A 52 4.448 10.648 8.843 1.00 0.00 C ATOM 778 NE ARG A 52 5.876 10.404 8.661 1.00 0.00 N ATOM 779 CZ ARG A 52 6.649 9.809 9.568 1.00 0.00 C ATOM 780 NH1 ARG A 52 6.134 9.397 10.721 1.00 0.00 N ATOM 781 NH2 ARG A 52 7.938 9.626 9.323 1.00 0.00 N ATOM 0 H ARG A 52 1.690 9.240 6.876 1.00 0.00 H new ATOM 0 HA ARG A 52 2.142 11.737 5.744 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.818 9.459 6.738 1.00 0.00 H new ATOM 0 HB3 ARG A 52 4.625 10.697 5.796 1.00 0.00 H new ATOM 0 HG2 ARG A 52 4.440 12.272 7.439 1.00 0.00 H new ATOM 0 HG3 ARG A 52 2.843 11.740 7.927 1.00 0.00 H new ATOM 0 HD2 ARG A 52 4.292 11.227 9.753 1.00 0.00 H new ATOM 0 HD3 ARG A 52 3.932 9.697 8.978 1.00 0.00 H new ATOM 0 HE ARG A 52 6.307 10.707 7.788 1.00 0.00 H new ATOM 0 HH11 ARG A 52 5.142 9.536 10.915 1.00 0.00 H new ATOM 0 HH12 ARG A 52 6.730 8.942 11.412 1.00 0.00 H new ATOM 0 HH21 ARG A 52 8.339 9.941 8.440 1.00 0.00 H new ATOM 0 HH22 ARG A 52 8.530 9.170 10.018 1.00 0.00 H new ATOM 795 N ILE A 53 2.027 11.174 3.277 1.00 0.00 N ATOM 796 CA ILE A 53 2.186 11.042 1.836 1.00 0.00 C ATOM 797 C ILE A 53 3.635 11.208 1.406 1.00 0.00 C ATOM 798 O ILE A 53 4.461 11.722 2.158 1.00 0.00 O ATOM 799 CB ILE A 53 1.322 12.068 1.079 1.00 0.00 C ATOM 800 CG1 ILE A 53 1.596 13.483 1.587 1.00 0.00 C ATOM 801 CG2 ILE A 53 -0.142 11.711 1.227 1.00 0.00 C ATOM 802 CD1 ILE A 53 1.220 14.566 0.601 1.00 0.00 C ATOM 0 H ILE A 53 1.304 11.835 3.561 1.00 0.00 H new ATOM 0 HA ILE A 53 1.857 10.034 1.585 1.00 0.00 H new ATOM 0 HB ILE A 53 1.582 12.040 0.021 1.00 0.00 H new ATOM 0 HG12 ILE A 53 1.044 13.640 2.514 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.655 13.575 1.827 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -0.750 12.439 0.690 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -0.318 10.717 0.815 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -0.414 11.719 2.283 1.00 0.00 H new ATOM 0 HD11 ILE A 53 1.443 15.543 1.031 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.791 14.435 -0.318 1.00 0.00 H new ATOM 0 HD13 ILE A 53 0.155 14.502 0.379 1.00 0.00 H new ATOM 814 N PRO A 54 3.951 10.765 0.178 1.00 0.00 N ATOM 815 CA PRO A 54 5.306 10.851 -0.393 1.00 0.00 C ATOM 816 C PRO A 54 5.827 12.285 -0.463 1.00 0.00 C ATOM 817 O PRO A 54 6.052 12.825 -1.547 1.00 0.00 O ATOM 818 CB PRO A 54 5.119 10.286 -1.807 1.00 0.00 C ATOM 819 CG PRO A 54 3.665 10.434 -2.074 1.00 0.00 C ATOM 820 CD PRO A 54 3.015 10.135 -0.766 1.00 0.00 C ATOM 0 HA PRO A 54 6.038 10.316 0.212 1.00 0.00 H new ATOM 0 HB2 PRO A 54 5.715 10.835 -2.536 1.00 0.00 H new ATOM 0 HB3 PRO A 54 5.429 9.243 -1.862 1.00 0.00 H new ATOM 0 HG2 PRO A 54 3.424 11.440 -2.416 1.00 0.00 H new ATOM 0 HG3 PRO A 54 3.331 9.745 -2.850 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.014 10.562 -0.698 1.00 0.00 H new ATOM 0 HD3 PRO A 54 2.917 9.063 -0.592 1.00 0.00 H new ATOM 828 N LEU A 55 6.015 12.897 0.699 1.00 0.00 N ATOM 829 CA LEU A 55 6.507 14.267 0.772 1.00 0.00 C ATOM 830 C LEU A 55 7.341 14.486 2.034 1.00 0.00 C ATOM 831 O LEU A 55 8.321 15.231 2.018 1.00 0.00 O ATOM 832 CB LEU A 55 5.334 15.249 0.744 1.00 0.00 C ATOM 833 CG LEU A 55 5.714 16.721 0.912 1.00 0.00 C ATOM 834 CD1 LEU A 55 5.762 17.419 -0.438 1.00 0.00 C ATOM 835 CD2 LEU A 55 4.734 17.424 1.842 1.00 0.00 C ATOM 0 H LEU A 55 5.834 12.466 1.605 1.00 0.00 H new ATOM 0 HA LEU A 55 7.145 14.444 -0.094 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.806 15.132 -0.202 1.00 0.00 H new ATOM 0 HB3 LEU A 55 4.635 14.978 1.535 1.00 0.00 H new ATOM 0 HG LEU A 55 6.707 16.769 1.359 1.00 0.00 H new ATOM 0 HD11 LEU A 55 6.034 18.465 -0.297 1.00 0.00 H new ATOM 0 HD12 LEU A 55 6.503 16.933 -1.072 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.783 17.360 -0.913 1.00 0.00 H new ATOM 0 HD21 LEU A 55 5.021 18.470 1.949 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.729 17.364 1.424 1.00 0.00 H new ATOM 0 HD23 LEU A 55 4.750 16.941 2.819 1.00 0.00 H new ATOM 847 N TYR A 56 6.944 13.834 3.123 1.00 0.00 N ATOM 848 CA TYR A 56 7.654 13.960 4.393 1.00 0.00 C ATOM 849 C TYR A 56 8.570 12.761 4.621 1.00 0.00 C ATOM 850 O TYR A 56 9.744 12.920 4.951 1.00 0.00 O ATOM 851 CB TYR A 56 6.665 14.091 5.556 1.00 0.00 C ATOM 852 CG TYR A 56 5.285 14.553 5.142 1.00 0.00 C ATOM 853 CD1 TYR A 56 4.365 13.656 4.615 1.00 0.00 C ATOM 854 CD2 TYR A 56 4.904 15.883 5.273 1.00 0.00 C ATOM 855 CE1 TYR A 56 3.108 14.070 4.230 1.00 0.00 C ATOM 856 CE2 TYR A 56 3.645 16.304 4.890 1.00 0.00 C ATOM 857 CZ TYR A 56 2.751 15.395 4.370 1.00 0.00 C ATOM 858 OH TYR A 56 1.495 15.809 3.986 1.00 0.00 O ATOM 0 H TYR A 56 6.135 13.213 3.152 1.00 0.00 H new ATOM 0 HA TYR A 56 8.264 14.862 4.348 1.00 0.00 H new ATOM 0 HB2 TYR A 56 6.579 13.127 6.057 1.00 0.00 H new ATOM 0 HB3 TYR A 56 7.069 14.794 6.285 1.00 0.00 H new ATOM 0 HD1 TYR A 56 4.639 12.617 4.505 1.00 0.00 H new ATOM 0 HD2 TYR A 56 5.603 16.599 5.680 1.00 0.00 H new ATOM 0 HE1 TYR A 56 2.405 13.360 3.820 1.00 0.00 H new ATOM 0 HE2 TYR A 56 3.363 17.341 4.998 1.00 0.00 H new ATOM 0 HH TYR A 56 1.403 16.771 4.151 1.00 0.00 H new ATOM 868 N TYR A 57 8.025 11.561 4.441 1.00 0.00 N ATOM 869 CA TYR A 57 8.801 10.340 4.625 1.00 0.00 C ATOM 870 C TYR A 57 9.635 10.039 3.383 1.00 0.00 C ATOM 871 O TYR A 57 9.287 10.453 2.278 1.00 0.00 O ATOM 872 CB TYR A 57 7.876 9.157 4.941 1.00 0.00 C ATOM 873 CG TYR A 57 7.250 8.517 3.720 1.00 0.00 C ATOM 874 CD1 TYR A 57 6.192 9.124 3.056 1.00 0.00 C ATOM 875 CD2 TYR A 57 7.720 7.303 3.232 1.00 0.00 C ATOM 876 CE1 TYR A 57 5.620 8.541 1.943 1.00 0.00 C ATOM 877 CE2 TYR A 57 7.154 6.715 2.117 1.00 0.00 C ATOM 878 CZ TYR A 57 6.104 7.337 1.476 1.00 0.00 C ATOM 879 OH TYR A 57 5.538 6.753 0.365 1.00 0.00 O ATOM 0 H TYR A 57 7.054 11.409 4.169 1.00 0.00 H new ATOM 0 HA TYR A 57 9.476 10.490 5.467 1.00 0.00 H new ATOM 0 HB2 TYR A 57 8.444 8.401 5.483 1.00 0.00 H new ATOM 0 HB3 TYR A 57 7.083 9.498 5.606 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.810 10.068 3.416 1.00 0.00 H new ATOM 0 HD2 TYR A 57 8.541 6.811 3.733 1.00 0.00 H new ATOM 0 HE1 TYR A 57 4.797 9.026 1.440 1.00 0.00 H new ATOM 0 HE2 TYR A 57 7.532 5.773 1.749 1.00 0.00 H new ATOM 0 HH TYR A 57 6.243 6.507 -0.270 1.00 0.00 H new ATOM 889 N PRO A 58 10.746 9.302 3.544 1.00 0.00 N ATOM 890 CA PRO A 58 11.615 8.942 2.424 1.00 0.00 C ATOM 891 C PRO A 58 10.845 8.207 1.334 1.00 0.00 C ATOM 892 O PRO A 58 10.372 7.090 1.545 1.00 0.00 O ATOM 893 CB PRO A 58 12.674 8.024 3.052 1.00 0.00 C ATOM 894 CG PRO A 58 12.110 7.617 4.373 1.00 0.00 C ATOM 895 CD PRO A 58 11.236 8.753 4.816 1.00 0.00 C ATOM 0 HA PRO A 58 12.046 9.819 1.941 1.00 0.00 H new ATOM 0 HB2 PRO A 58 12.865 7.156 2.422 1.00 0.00 H new ATOM 0 HB3 PRO A 58 13.624 8.545 3.174 1.00 0.00 H new ATOM 0 HG2 PRO A 58 11.536 6.694 4.285 1.00 0.00 H new ATOM 0 HG3 PRO A 58 12.904 7.431 5.096 1.00 0.00 H new ATOM 0 HD2 PRO A 58 10.418 8.411 5.450 1.00 0.00 H new ATOM 0 HD3 PRO A 58 11.795 9.494 5.388 1.00 0.00 H new ATOM 903 N ASN A 59 10.711 8.846 0.174 1.00 0.00 N ATOM 904 CA ASN A 59 9.987 8.259 -0.954 1.00 0.00 C ATOM 905 C ASN A 59 10.315 6.776 -1.112 1.00 0.00 C ATOM 906 O ASN A 59 11.344 6.412 -1.681 1.00 0.00 O ATOM 907 CB ASN A 59 10.319 9.012 -2.244 1.00 0.00 C ATOM 908 CG ASN A 59 10.146 10.513 -2.099 1.00 0.00 C ATOM 909 OD1 ASN A 59 10.978 11.292 -2.560 1.00 0.00 O ATOM 910 ND2 ASN A 59 9.058 10.924 -1.454 1.00 0.00 N ATOM 0 H ASN A 59 11.095 9.773 -0.011 1.00 0.00 H new ATOM 0 HA ASN A 59 8.920 8.349 -0.752 1.00 0.00 H new ATOM 0 HB2 ASN A 59 11.347 8.794 -2.535 1.00 0.00 H new ATOM 0 HB3 ASN A 59 9.677 8.651 -3.048 1.00 0.00 H new ATOM 0 HD21 ASN A 59 8.888 11.921 -1.325 1.00 0.00 H new ATOM 0 HD22 ASN A 59 8.394 10.242 -1.088 1.00 0.00 H new ATOM 917 N ALA A 60 9.429 5.928 -0.597 1.00 0.00 N ATOM 918 CA ALA A 60 9.616 4.485 -0.669 1.00 0.00 C ATOM 919 C ALA A 60 8.951 3.893 -1.910 1.00 0.00 C ATOM 920 O ALA A 60 8.654 2.700 -1.955 1.00 0.00 O ATOM 921 CB ALA A 60 9.071 3.824 0.590 1.00 0.00 C ATOM 0 H ALA A 60 8.573 6.218 -0.124 1.00 0.00 H new ATOM 0 HA ALA A 60 10.686 4.289 -0.743 1.00 0.00 H new ATOM 0 HB1 ALA A 60 9.216 2.745 0.526 1.00 0.00 H new ATOM 0 HB2 ALA A 60 9.599 4.210 1.462 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.007 4.043 0.684 1.00 0.00 H new ATOM 927 N GLY A 61 8.722 4.731 -2.917 1.00 0.00 N ATOM 928 CA GLY A 61 8.098 4.267 -4.144 1.00 0.00 C ATOM 929 C GLY A 61 6.760 3.596 -3.905 1.00 0.00 C ATOM 930 O GLY A 61 6.479 2.540 -4.473 1.00 0.00 O ATOM 0 H GLY A 61 8.957 5.723 -2.905 1.00 0.00 H new ATOM 0 HA2 GLY A 61 7.960 5.112 -4.818 1.00 0.00 H new ATOM 0 HA3 GLY A 61 8.767 3.566 -4.644 1.00 0.00 H new ATOM 934 N LEU A 62 5.932 4.209 -3.066 1.00 0.00 N ATOM 935 CA LEU A 62 4.616 3.662 -2.762 1.00 0.00 C ATOM 936 C LEU A 62 3.786 3.527 -4.038 1.00 0.00 C ATOM 937 O LEU A 62 3.571 4.503 -4.756 1.00 0.00 O ATOM 938 CB LEU A 62 3.895 4.556 -1.748 1.00 0.00 C ATOM 939 CG LEU A 62 3.830 3.997 -0.324 1.00 0.00 C ATOM 940 CD1 LEU A 62 5.218 3.607 0.162 1.00 0.00 C ATOM 941 CD2 LEU A 62 3.199 5.012 0.621 1.00 0.00 C ATOM 0 H LEU A 62 6.149 5.082 -2.586 1.00 0.00 H new ATOM 0 HA LEU A 62 4.742 2.670 -2.327 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.395 5.524 -1.720 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.879 4.732 -2.100 1.00 0.00 H new ATOM 0 HG LEU A 62 3.206 3.103 -0.335 1.00 0.00 H new ATOM 0 HD11 LEU A 62 5.151 3.212 1.176 1.00 0.00 H new ATOM 0 HD12 LEU A 62 5.634 2.845 -0.498 1.00 0.00 H new ATOM 0 HD13 LEU A 62 5.865 4.484 0.156 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.161 4.597 1.628 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.796 5.924 0.626 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.188 5.242 0.285 1.00 0.00 H new ATOM 953 N THR A 63 3.334 2.309 -4.319 1.00 0.00 N ATOM 954 CA THR A 63 2.542 2.044 -5.517 1.00 0.00 C ATOM 955 C THR A 63 1.084 2.454 -5.324 1.00 0.00 C ATOM 956 O THR A 63 0.196 1.606 -5.231 1.00 0.00 O ATOM 957 CB THR A 63 2.629 0.563 -5.890 1.00 0.00 C ATOM 958 OG1 THR A 63 3.023 -0.215 -4.773 1.00 0.00 O ATOM 959 CG2 THR A 63 3.609 0.286 -7.009 1.00 0.00 C ATOM 0 H THR A 63 3.502 1.490 -3.735 1.00 0.00 H new ATOM 0 HA THR A 63 2.953 2.643 -6.330 1.00 0.00 H new ATOM 0 HB THR A 63 1.629 0.291 -6.227 1.00 0.00 H new ATOM 0 HG1 THR A 63 3.996 -0.167 -4.667 1.00 0.00 H new ATOM 0 HG21 THR A 63 3.623 -0.782 -7.225 1.00 0.00 H new ATOM 0 HG22 THR A 63 3.306 0.833 -7.902 1.00 0.00 H new ATOM 0 HG23 THR A 63 4.606 0.608 -6.708 1.00 0.00 H new ATOM 967 N ARG A 64 0.846 3.762 -5.276 1.00 0.00 N ATOM 968 CA ARG A 64 -0.503 4.300 -5.108 1.00 0.00 C ATOM 969 C ARG A 64 -1.275 3.563 -4.005 1.00 0.00 C ATOM 970 O ARG A 64 -1.029 3.786 -2.821 1.00 0.00 O ATOM 971 CB ARG A 64 -1.261 4.238 -6.438 1.00 0.00 C ATOM 972 CG ARG A 64 -0.690 5.155 -7.506 1.00 0.00 C ATOM 973 CD ARG A 64 -1.015 4.651 -8.904 1.00 0.00 C ATOM 974 NE ARG A 64 -2.449 4.447 -9.094 1.00 0.00 N ATOM 975 CZ ARG A 64 -3.311 5.430 -9.341 1.00 0.00 C ATOM 976 NH1 ARG A 64 -2.889 6.686 -9.428 1.00 0.00 N ATOM 977 NH2 ARG A 64 -4.599 5.157 -9.501 1.00 0.00 N ATOM 0 H ARG A 64 1.573 4.473 -5.351 1.00 0.00 H new ATOM 0 HA ARG A 64 -0.415 5.341 -4.798 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -1.248 3.212 -6.807 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -2.304 4.501 -6.265 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -1.092 6.160 -7.378 1.00 0.00 H new ATOM 0 HG3 ARG A 64 0.391 5.227 -7.386 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -0.650 5.366 -9.641 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -0.489 3.713 -9.082 1.00 0.00 H new ATOM 0 HE ARG A 64 -2.811 3.495 -9.034 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -1.900 6.901 -9.305 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -3.554 7.436 -9.618 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -4.928 4.194 -9.435 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -5.260 5.910 -9.690 1.00 0.00 H new ATOM 991 N ASN A 65 -2.207 2.690 -4.390 1.00 0.00 N ATOM 992 CA ASN A 65 -3.000 1.941 -3.424 1.00 0.00 C ATOM 993 C ASN A 65 -2.688 0.452 -3.515 1.00 0.00 C ATOM 994 O ASN A 65 -3.591 -0.383 -3.552 1.00 0.00 O ATOM 995 CB ASN A 65 -4.494 2.182 -3.670 1.00 0.00 C ATOM 996 CG ASN A 65 -4.995 1.511 -4.936 1.00 0.00 C ATOM 997 OD1 ASN A 65 -4.208 1.056 -5.765 1.00 0.00 O ATOM 998 ND2 ASN A 65 -6.314 1.448 -5.089 1.00 0.00 N ATOM 0 H ASN A 65 -2.429 2.487 -5.365 1.00 0.00 H new ATOM 0 HA ASN A 65 -2.744 2.288 -2.423 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -5.063 1.811 -2.817 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -4.679 3.254 -3.734 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -6.711 1.009 -5.920 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -6.929 1.839 -4.376 1.00 0.00 H new ATOM 1005 N TYR A 66 -1.403 0.130 -3.568 1.00 0.00 N ATOM 1006 CA TYR A 66 -0.975 -1.255 -3.678 1.00 0.00 C ATOM 1007 C TYR A 66 -0.765 -1.898 -2.312 1.00 0.00 C ATOM 1008 O TYR A 66 0.299 -1.757 -1.712 1.00 0.00 O ATOM 1009 CB TYR A 66 0.310 -1.345 -4.500 1.00 0.00 C ATOM 1010 CG TYR A 66 0.070 -1.658 -5.960 1.00 0.00 C ATOM 1011 CD1 TYR A 66 -1.000 -1.093 -6.644 1.00 0.00 C ATOM 1012 CD2 TYR A 66 0.910 -2.519 -6.656 1.00 0.00 C ATOM 1013 CE1 TYR A 66 -1.225 -1.376 -7.977 1.00 0.00 C ATOM 1014 CE2 TYR A 66 0.691 -2.807 -7.989 1.00 0.00 C ATOM 1015 CZ TYR A 66 -0.377 -2.234 -8.645 1.00 0.00 C ATOM 1016 OH TYR A 66 -0.599 -2.518 -9.973 1.00 0.00 O ATOM 0 H TYR A 66 -0.642 0.808 -3.537 1.00 0.00 H new ATOM 0 HA TYR A 66 -1.770 -1.804 -4.182 1.00 0.00 H new ATOM 0 HB2 TYR A 66 0.849 -0.401 -4.423 1.00 0.00 H new ATOM 0 HB3 TYR A 66 0.953 -2.114 -4.072 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -1.667 -0.421 -6.124 1.00 0.00 H new ATOM 0 HD2 TYR A 66 1.748 -2.971 -6.146 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -2.061 -0.928 -8.494 1.00 0.00 H new ATOM 0 HE2 TYR A 66 1.354 -3.478 -8.515 1.00 0.00 H new ATOM 0 HH TYR A 66 0.089 -3.138 -10.294 1.00 0.00 H new ATOM 1026 N CYS A 67 -1.789 -2.623 -1.837 1.00 0.00 N ATOM 1027 CA CYS A 67 -1.725 -3.323 -0.545 1.00 0.00 C ATOM 1028 C CYS A 67 -0.286 -3.666 -0.172 1.00 0.00 C ATOM 1029 O CYS A 67 0.309 -4.585 -0.734 1.00 0.00 O ATOM 1030 CB CYS A 67 -2.557 -4.604 -0.606 1.00 0.00 C ATOM 1031 SG CYS A 67 -3.161 -5.179 1.016 1.00 0.00 S ATOM 0 H CYS A 67 -2.674 -2.740 -2.330 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.128 -2.658 0.219 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.412 -4.438 -1.262 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -1.956 -5.393 -1.058 1.00 0.00 H new ATOM 1036 N ARG A 68 0.272 -2.908 0.764 1.00 0.00 N ATOM 1037 CA ARG A 68 1.653 -3.129 1.187 1.00 0.00 C ATOM 1038 C ARG A 68 1.842 -2.859 2.676 1.00 0.00 C ATOM 1039 O ARG A 68 0.956 -2.328 3.345 1.00 0.00 O ATOM 1040 CB ARG A 68 2.599 -2.242 0.377 1.00 0.00 C ATOM 1041 CG ARG A 68 2.384 -0.755 0.604 1.00 0.00 C ATOM 1042 CD ARG A 68 2.640 0.046 -0.663 1.00 0.00 C ATOM 1043 NE ARG A 68 3.887 -0.344 -1.314 1.00 0.00 N ATOM 1044 CZ ARG A 68 5.095 0.008 -0.878 1.00 0.00 C ATOM 1045 NH1 ARG A 68 5.221 0.758 0.210 1.00 0.00 N ATOM 1046 NH2 ARG A 68 6.177 -0.392 -1.530 1.00 0.00 N ATOM 0 H ARG A 68 -0.203 -2.142 1.242 1.00 0.00 H new ATOM 0 HA ARG A 68 1.887 -4.178 1.006 1.00 0.00 H new ATOM 0 HB2 ARG A 68 3.628 -2.495 0.632 1.00 0.00 H new ATOM 0 HB3 ARG A 68 2.471 -2.461 -0.683 1.00 0.00 H new ATOM 0 HG2 ARG A 68 1.363 -0.582 0.945 1.00 0.00 H new ATOM 0 HG3 ARG A 68 3.048 -0.407 1.396 1.00 0.00 H new ATOM 0 HD2 ARG A 68 1.810 -0.095 -1.355 1.00 0.00 H new ATOM 0 HD3 ARG A 68 2.675 1.108 -0.420 1.00 0.00 H new ATOM 0 HE ARG A 68 3.830 -0.921 -2.153 1.00 0.00 H new ATOM 0 HH11 ARG A 68 4.391 1.067 0.715 1.00 0.00 H new ATOM 0 HH12 ARG A 68 6.148 1.025 0.541 1.00 0.00 H new ATOM 0 HH21 ARG A 68 6.085 -0.969 -2.366 1.00 0.00 H new ATOM 0 HH22 ARG A 68 7.102 -0.122 -1.196 1.00 0.00 H new ATOM 1060 N ASN A 69 3.013 -3.235 3.181 1.00 0.00 N ATOM 1061 CA ASN A 69 3.348 -3.047 4.588 1.00 0.00 C ATOM 1062 C ASN A 69 4.407 -1.957 4.750 1.00 0.00 C ATOM 1063 O ASN A 69 5.557 -2.141 4.349 1.00 0.00 O ATOM 1064 CB ASN A 69 3.867 -4.361 5.181 1.00 0.00 C ATOM 1065 CG ASN A 69 2.914 -4.969 6.191 1.00 0.00 C ATOM 1066 OD1 ASN A 69 1.899 -4.371 6.542 1.00 0.00 O ATOM 1067 ND2 ASN A 69 3.246 -6.166 6.667 1.00 0.00 N ATOM 0 H ASN A 69 3.751 -3.675 2.631 1.00 0.00 H new ATOM 0 HA ASN A 69 2.447 -2.740 5.118 1.00 0.00 H new ATOM 0 HB2 ASN A 69 4.038 -5.075 4.375 1.00 0.00 H new ATOM 0 HB3 ASN A 69 4.830 -4.183 5.659 1.00 0.00 H new ATOM 0 HD21 ASN A 69 2.648 -6.626 7.353 1.00 0.00 H new ATOM 0 HD22 ASN A 69 4.099 -6.624 6.346 1.00 0.00 H new ATOM 1074 N PRO A 70 4.044 -0.805 5.342 1.00 0.00 N ATOM 1075 CA PRO A 70 4.988 0.298 5.548 1.00 0.00 C ATOM 1076 C PRO A 70 6.131 -0.085 6.484 1.00 0.00 C ATOM 1077 O PRO A 70 7.153 0.596 6.541 1.00 0.00 O ATOM 1078 CB PRO A 70 4.129 1.403 6.171 1.00 0.00 C ATOM 1079 CG PRO A 70 2.949 0.701 6.745 1.00 0.00 C ATOM 1080 CD PRO A 70 2.702 -0.489 5.861 1.00 0.00 C ATOM 0 HA PRO A 70 5.470 0.596 4.617 1.00 0.00 H new ATOM 0 HB2 PRO A 70 4.680 1.943 6.941 1.00 0.00 H new ATOM 0 HB3 PRO A 70 3.826 2.136 5.423 1.00 0.00 H new ATOM 0 HG2 PRO A 70 3.142 0.390 7.772 1.00 0.00 H new ATOM 0 HG3 PRO A 70 2.079 1.357 6.768 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.279 -1.324 6.419 1.00 0.00 H new ATOM 0 HD3 PRO A 70 2.004 -0.256 5.057 1.00 0.00 H new ATOM 1088 N ASP A 71 5.953 -1.185 7.216 1.00 0.00 N ATOM 1089 CA ASP A 71 6.974 -1.656 8.145 1.00 0.00 C ATOM 1090 C ASP A 71 7.180 -3.171 8.008 1.00 0.00 C ATOM 1091 O ASP A 71 7.804 -3.627 7.050 1.00 0.00 O ATOM 1092 CB ASP A 71 6.602 -1.273 9.580 1.00 0.00 C ATOM 1093 CG ASP A 71 7.621 -1.755 10.595 1.00 0.00 C ATOM 1094 OD1 ASP A 71 8.823 -1.799 10.253 1.00 0.00 O ATOM 1095 OD2 ASP A 71 7.220 -2.089 11.730 1.00 0.00 O ATOM 0 H ASP A 71 5.113 -1.763 7.182 1.00 0.00 H new ATOM 0 HA ASP A 71 7.919 -1.172 7.898 1.00 0.00 H new ATOM 0 HB2 ASP A 71 6.509 -0.189 9.650 1.00 0.00 H new ATOM 0 HB3 ASP A 71 5.626 -1.693 9.823 1.00 0.00 H new ATOM 1100 N ALA A 72 6.658 -3.951 8.957 1.00 0.00 N ATOM 1101 CA ALA A 72 6.803 -5.402 8.912 1.00 0.00 C ATOM 1102 C ALA A 72 5.766 -6.091 9.796 1.00 0.00 C ATOM 1103 O ALA A 72 5.504 -5.653 10.916 1.00 0.00 O ATOM 1104 CB ALA A 72 8.207 -5.803 9.334 1.00 0.00 C ATOM 0 H ALA A 72 6.135 -3.602 9.760 1.00 0.00 H new ATOM 0 HA ALA A 72 6.635 -5.726 7.885 1.00 0.00 H new ATOM 0 HB1 ALA A 72 8.302 -6.888 9.296 1.00 0.00 H new ATOM 0 HB2 ALA A 72 8.933 -5.351 8.658 1.00 0.00 H new ATOM 0 HB3 ALA A 72 8.394 -5.458 10.351 1.00 0.00 H new ATOM 1110 N GLU A 73 5.186 -7.175 9.287 1.00 0.00 N ATOM 1111 CA GLU A 73 4.181 -7.933 10.030 1.00 0.00 C ATOM 1112 C GLU A 73 3.659 -9.100 9.195 1.00 0.00 C ATOM 1113 O GLU A 73 4.277 -9.487 8.203 1.00 0.00 O ATOM 1114 CB GLU A 73 3.023 -7.022 10.446 1.00 0.00 C ATOM 1115 CG GLU A 73 2.465 -7.336 11.825 1.00 0.00 C ATOM 1116 CD GLU A 73 2.164 -6.089 12.631 1.00 0.00 C ATOM 1117 OE1 GLU A 73 2.960 -5.129 12.561 1.00 0.00 O ATOM 1118 OE2 GLU A 73 1.130 -6.071 13.333 1.00 0.00 O ATOM 0 H GLU A 73 5.395 -7.549 8.361 1.00 0.00 H new ATOM 0 HA GLU A 73 4.652 -8.333 10.928 1.00 0.00 H new ATOM 0 HB2 GLU A 73 3.362 -5.986 10.428 1.00 0.00 H new ATOM 0 HB3 GLU A 73 2.222 -7.108 9.711 1.00 0.00 H new ATOM 0 HG2 GLU A 73 1.553 -7.924 11.718 1.00 0.00 H new ATOM 0 HG3 GLU A 73 3.180 -7.952 12.370 1.00 0.00 H new ATOM 1125 N ILE A 74 2.522 -9.661 9.599 1.00 0.00 N ATOM 1126 CA ILE A 74 1.933 -10.788 8.873 1.00 0.00 C ATOM 1127 C ILE A 74 1.618 -10.396 7.435 1.00 0.00 C ATOM 1128 O ILE A 74 2.357 -10.748 6.515 1.00 0.00 O ATOM 1129 CB ILE A 74 0.644 -11.346 9.537 1.00 0.00 C ATOM 1130 CG1 ILE A 74 0.378 -10.689 10.898 1.00 0.00 C ATOM 1131 CG2 ILE A 74 0.749 -12.858 9.688 1.00 0.00 C ATOM 1132 CD1 ILE A 74 -0.785 -11.303 11.654 1.00 0.00 C ATOM 0 H ILE A 74 1.993 -9.359 10.417 1.00 0.00 H new ATOM 0 HA ILE A 74 2.683 -11.578 8.898 1.00 0.00 H new ATOM 0 HB ILE A 74 -0.199 -11.107 8.888 1.00 0.00 H new ATOM 0 HG12 ILE A 74 1.277 -10.763 11.509 1.00 0.00 H new ATOM 0 HG13 ILE A 74 0.182 -9.627 10.747 1.00 0.00 H new ATOM 0 HG21 ILE A 74 -0.159 -13.241 10.154 1.00 0.00 H new ATOM 0 HG22 ILE A 74 0.873 -13.314 8.706 1.00 0.00 H new ATOM 0 HG23 ILE A 74 1.608 -13.103 10.312 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -0.913 -10.788 12.606 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -1.696 -11.205 11.063 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -0.583 -12.358 11.837 1.00 0.00 H new ATOM 1144 N ARG A 75 0.523 -9.664 7.239 1.00 0.00 N ATOM 1145 CA ARG A 75 0.138 -9.235 5.899 1.00 0.00 C ATOM 1146 C ARG A 75 -0.024 -7.721 5.834 1.00 0.00 C ATOM 1147 O ARG A 75 -0.304 -7.074 6.841 1.00 0.00 O ATOM 1148 CB ARG A 75 -1.161 -9.926 5.464 1.00 0.00 C ATOM 1149 CG ARG A 75 -2.429 -9.228 5.937 1.00 0.00 C ATOM 1150 CD ARG A 75 -2.577 -9.305 7.445 1.00 0.00 C ATOM 1151 NE ARG A 75 -2.294 -8.032 8.100 1.00 0.00 N ATOM 1152 CZ ARG A 75 -1.957 -7.921 9.383 1.00 0.00 C ATOM 1153 NH1 ARG A 75 -1.885 -9.001 10.150 1.00 0.00 N ATOM 1154 NH2 ARG A 75 -1.704 -6.730 9.905 1.00 0.00 N ATOM 0 H ARG A 75 -0.106 -9.359 7.982 1.00 0.00 H new ATOM 0 HA ARG A 75 0.935 -9.523 5.214 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -1.179 -9.989 4.376 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -1.160 -10.948 5.843 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -2.409 -8.184 5.625 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -3.296 -9.686 5.461 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -3.591 -9.619 7.692 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -1.903 -10.068 7.835 1.00 0.00 H new ATOM 0 HE ARG A 75 -2.358 -7.180 7.544 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -2.088 -9.920 9.757 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -1.626 -8.912 11.133 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -1.767 -5.894 9.323 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -1.446 -6.649 10.888 1.00 0.00 H new ATOM 1168 N PRO A 76 0.142 -7.133 4.637 1.00 0.00 N ATOM 1169 CA PRO A 76 0.004 -5.693 4.437 1.00 0.00 C ATOM 1170 C PRO A 76 -1.213 -5.125 5.165 1.00 0.00 C ATOM 1171 O PRO A 76 -2.303 -5.697 5.112 1.00 0.00 O ATOM 1172 CB PRO A 76 -0.156 -5.545 2.913 1.00 0.00 C ATOM 1173 CG PRO A 76 -0.154 -6.934 2.352 1.00 0.00 C ATOM 1174 CD PRO A 76 0.470 -7.820 3.388 1.00 0.00 C ATOM 0 HA PRO A 76 0.857 -5.144 4.836 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -1.084 -5.028 2.668 1.00 0.00 H new ATOM 0 HB3 PRO A 76 0.658 -4.955 2.492 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -1.169 -7.260 2.125 1.00 0.00 H new ATOM 0 HG3 PRO A 76 0.410 -6.973 1.420 1.00 0.00 H new ATOM 0 HD2 PRO A 76 0.058 -8.829 3.360 1.00 0.00 H new ATOM 0 HD3 PRO A 76 1.547 -7.912 3.247 1.00 0.00 H new ATOM 1182 N TRP A 77 -1.018 -4.000 5.843 1.00 0.00 N ATOM 1183 CA TRP A 77 -2.095 -3.350 6.585 1.00 0.00 C ATOM 1184 C TRP A 77 -2.167 -1.881 6.245 1.00 0.00 C ATOM 1185 O TRP A 77 -1.330 -1.082 6.663 1.00 0.00 O ATOM 1186 CB TRP A 77 -1.922 -3.537 8.097 1.00 0.00 C ATOM 1187 CG TRP A 77 -0.491 -3.577 8.552 1.00 0.00 C ATOM 1188 CD1 TRP A 77 0.295 -4.686 8.698 1.00 0.00 C ATOM 1189 CD2 TRP A 77 0.318 -2.459 8.938 1.00 0.00 C ATOM 1190 NE1 TRP A 77 1.546 -4.321 9.133 1.00 0.00 N ATOM 1191 CE2 TRP A 77 1.584 -2.962 9.290 1.00 0.00 C ATOM 1192 CE3 TRP A 77 0.098 -1.080 9.014 1.00 0.00 C ATOM 1193 CZ2 TRP A 77 2.624 -2.138 9.714 1.00 0.00 C ATOM 1194 CZ3 TRP A 77 1.129 -0.262 9.435 1.00 0.00 C ATOM 1195 CH2 TRP A 77 2.378 -0.793 9.779 1.00 0.00 C ATOM 0 H TRP A 77 -0.121 -3.517 5.895 1.00 0.00 H new ATOM 0 HA TRP A 77 -3.031 -3.824 6.290 1.00 0.00 H new ATOM 0 HB2 TRP A 77 -2.433 -2.724 8.613 1.00 0.00 H new ATOM 0 HB3 TRP A 77 -2.413 -4.463 8.396 1.00 0.00 H new ATOM 0 HD1 TRP A 77 -0.021 -5.700 8.500 1.00 0.00 H new ATOM 0 HE1 TRP A 77 2.321 -4.960 9.310 1.00 0.00 H new ATOM 0 HE3 TRP A 77 -0.861 -0.662 8.748 1.00 0.00 H new ATOM 0 HZ2 TRP A 77 3.588 -2.545 9.981 1.00 0.00 H new ATOM 0 HZ3 TRP A 77 0.969 0.804 9.500 1.00 0.00 H new ATOM 0 HH2 TRP A 77 3.164 -0.127 10.103 1.00 0.00 H new ATOM 1206 N CYS A 78 -3.191 -1.538 5.489 1.00 0.00 N ATOM 1207 CA CYS A 78 -3.413 -0.168 5.087 1.00 0.00 C ATOM 1208 C CYS A 78 -4.901 0.115 5.026 1.00 0.00 C ATOM 1209 O CYS A 78 -5.718 -0.739 5.370 1.00 0.00 O ATOM 1210 CB CYS A 78 -2.747 0.129 3.744 1.00 0.00 C ATOM 1211 SG CYS A 78 -2.883 -1.206 2.519 1.00 0.00 S ATOM 0 H CYS A 78 -3.886 -2.197 5.140 1.00 0.00 H new ATOM 0 HA CYS A 78 -2.959 0.489 5.829 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -3.189 1.034 3.326 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -1.692 0.340 3.916 1.00 0.00 H new ATOM 1216 N TYR A 79 -5.249 1.316 4.615 1.00 0.00 N ATOM 1217 CA TYR A 79 -6.642 1.713 4.543 1.00 0.00 C ATOM 1218 C TYR A 79 -7.302 1.150 3.289 1.00 0.00 C ATOM 1219 O TYR A 79 -6.715 0.326 2.590 1.00 0.00 O ATOM 1220 CB TYR A 79 -6.742 3.236 4.589 1.00 0.00 C ATOM 1221 CG TYR A 79 -5.953 3.874 5.727 1.00 0.00 C ATOM 1222 CD1 TYR A 79 -5.202 3.108 6.631 1.00 0.00 C ATOM 1223 CD2 TYR A 79 -5.964 5.251 5.899 1.00 0.00 C ATOM 1224 CE1 TYR A 79 -4.498 3.708 7.658 1.00 0.00 C ATOM 1225 CE2 TYR A 79 -5.260 5.853 6.924 1.00 0.00 C ATOM 1226 CZ TYR A 79 -4.530 5.078 7.800 1.00 0.00 C ATOM 1227 OH TYR A 79 -3.829 5.677 8.822 1.00 0.00 O ATOM 0 H TYR A 79 -4.587 2.036 4.325 1.00 0.00 H new ATOM 0 HA TYR A 79 -7.176 1.304 5.401 1.00 0.00 H new ATOM 0 HB2 TYR A 79 -6.387 3.642 3.642 1.00 0.00 H new ATOM 0 HB3 TYR A 79 -7.790 3.519 4.684 1.00 0.00 H new ATOM 0 HD1 TYR A 79 -5.174 2.034 6.523 1.00 0.00 H new ATOM 0 HD2 TYR A 79 -6.535 5.865 5.218 1.00 0.00 H new ATOM 0 HE1 TYR A 79 -3.925 3.105 8.347 1.00 0.00 H new ATOM 0 HE2 TYR A 79 -5.281 6.927 7.039 1.00 0.00 H new ATOM 0 HH TYR A 79 -3.385 6.484 8.486 1.00 0.00 H new ATOM 1237 N THR A 80 -8.528 1.581 3.014 1.00 0.00 N ATOM 1238 CA THR A 80 -9.257 1.097 1.850 1.00 0.00 C ATOM 1239 C THR A 80 -10.033 2.221 1.175 1.00 0.00 C ATOM 1240 O THR A 80 -10.247 3.282 1.760 1.00 0.00 O ATOM 1241 CB THR A 80 -10.211 -0.029 2.256 1.00 0.00 C ATOM 1242 OG1 THR A 80 -11.418 0.498 2.778 1.00 0.00 O ATOM 1243 CG2 THR A 80 -9.632 -0.966 3.295 1.00 0.00 C ATOM 0 H THR A 80 -9.035 2.262 3.579 1.00 0.00 H new ATOM 0 HA THR A 80 -8.530 0.712 1.135 1.00 0.00 H new ATOM 0 HB THR A 80 -10.389 -0.595 1.342 1.00 0.00 H new ATOM 0 HG1 THR A 80 -11.995 -0.237 3.074 1.00 0.00 H new ATOM 0 HG21 THR A 80 -10.362 -1.739 3.535 1.00 0.00 H new ATOM 0 HG22 THR A 80 -8.728 -1.431 2.902 1.00 0.00 H new ATOM 0 HG23 THR A 80 -9.389 -0.404 4.197 1.00 0.00 H new ATOM 1251 N MET A 81 -10.455 1.973 -0.060 1.00 0.00 N ATOM 1252 CA MET A 81 -11.212 2.956 -0.824 1.00 0.00 C ATOM 1253 C MET A 81 -12.555 3.236 -0.159 1.00 0.00 C ATOM 1254 O MET A 81 -13.109 4.328 -0.289 1.00 0.00 O ATOM 1255 CB MET A 81 -11.423 2.462 -2.256 1.00 0.00 C ATOM 1256 CG MET A 81 -12.119 3.467 -3.160 1.00 0.00 C ATOM 1257 SD MET A 81 -11.343 5.095 -3.127 1.00 0.00 S ATOM 1258 CE MET A 81 -9.610 4.648 -3.188 1.00 0.00 C ATOM 0 H MET A 81 -10.285 1.097 -0.554 1.00 0.00 H new ATOM 0 HA MET A 81 -10.642 3.885 -0.852 1.00 0.00 H new ATOM 0 HB2 MET A 81 -10.455 2.209 -2.689 1.00 0.00 H new ATOM 0 HB3 MET A 81 -12.010 1.544 -2.230 1.00 0.00 H new ATOM 0 HG2 MET A 81 -12.118 3.090 -4.183 1.00 0.00 H new ATOM 0 HG3 MET A 81 -13.162 3.561 -2.856 1.00 0.00 H new ATOM 0 HE1 MET A 81 -9.032 5.486 -3.578 1.00 0.00 H new ATOM 0 HE2 MET A 81 -9.262 4.402 -2.185 1.00 0.00 H new ATOM 0 HE3 MET A 81 -9.480 3.783 -3.839 1.00 0.00 H new ATOM 1268 N ASP A 82 -13.071 2.242 0.556 1.00 0.00 N ATOM 1269 CA ASP A 82 -14.344 2.378 1.248 1.00 0.00 C ATOM 1270 C ASP A 82 -14.179 3.227 2.507 1.00 0.00 C ATOM 1271 O ASP A 82 -13.453 2.848 3.426 1.00 0.00 O ATOM 1272 CB ASP A 82 -14.899 1.001 1.614 1.00 0.00 C ATOM 1273 CG ASP A 82 -16.415 0.982 1.662 1.00 0.00 C ATOM 1274 OD1 ASP A 82 -17.004 1.944 2.198 1.00 0.00 O ATOM 1275 OD2 ASP A 82 -17.012 0.006 1.162 1.00 0.00 O ATOM 0 H ASP A 82 -12.625 1.332 0.671 1.00 0.00 H new ATOM 0 HA ASP A 82 -15.048 2.875 0.580 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -14.552 0.267 0.886 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -14.504 0.699 2.584 1.00 0.00 H new ATOM 1280 N PRO A 83 -14.852 4.390 2.569 1.00 0.00 N ATOM 1281 CA PRO A 83 -14.770 5.288 3.725 1.00 0.00 C ATOM 1282 C PRO A 83 -15.328 4.660 5.002 1.00 0.00 C ATOM 1283 O PRO A 83 -15.160 5.205 6.093 1.00 0.00 O ATOM 1284 CB PRO A 83 -15.618 6.494 3.309 1.00 0.00 C ATOM 1285 CG PRO A 83 -16.521 5.977 2.243 1.00 0.00 C ATOM 1286 CD PRO A 83 -15.738 4.923 1.520 1.00 0.00 C ATOM 0 HA PRO A 83 -13.736 5.538 3.963 1.00 0.00 H new ATOM 0 HB2 PRO A 83 -16.186 6.887 4.152 1.00 0.00 H new ATOM 0 HB3 PRO A 83 -14.994 7.307 2.938 1.00 0.00 H new ATOM 0 HG2 PRO A 83 -17.433 5.562 2.671 1.00 0.00 H new ATOM 0 HG3 PRO A 83 -16.822 6.775 1.564 1.00 0.00 H new ATOM 0 HD2 PRO A 83 -16.387 4.150 1.108 1.00 0.00 H new ATOM 0 HD3 PRO A 83 -15.172 5.341 0.687 1.00 0.00 H new ATOM 1294 N SER A 84 -15.994 3.514 4.864 1.00 0.00 N ATOM 1295 CA SER A 84 -16.571 2.825 6.012 1.00 0.00 C ATOM 1296 C SER A 84 -15.607 1.785 6.580 1.00 0.00 C ATOM 1297 O SER A 84 -16.026 0.847 7.259 1.00 0.00 O ATOM 1298 CB SER A 84 -17.888 2.153 5.619 1.00 0.00 C ATOM 1299 OG SER A 84 -18.892 3.118 5.352 1.00 0.00 O ATOM 0 H SER A 84 -16.146 3.046 3.970 1.00 0.00 H new ATOM 0 HA SER A 84 -16.762 3.569 6.785 1.00 0.00 H new ATOM 0 HB2 SER A 84 -17.734 1.530 4.738 1.00 0.00 H new ATOM 0 HB3 SER A 84 -18.217 1.493 6.422 1.00 0.00 H new ATOM 0 HG SER A 84 -19.724 2.664 5.101 1.00 0.00 H new ATOM 1305 N VAL A 85 -14.317 1.956 6.306 1.00 0.00 N ATOM 1306 CA VAL A 85 -13.304 1.028 6.798 1.00 0.00 C ATOM 1307 C VAL A 85 -12.107 1.773 7.371 1.00 0.00 C ATOM 1308 O VAL A 85 -11.922 1.829 8.589 1.00 0.00 O ATOM 1309 CB VAL A 85 -12.802 0.085 5.688 1.00 0.00 C ATOM 1310 CG1 VAL A 85 -11.892 -0.982 6.270 1.00 0.00 C ATOM 1311 CG2 VAL A 85 -13.966 -0.547 4.945 1.00 0.00 C ATOM 0 H VAL A 85 -13.949 2.726 5.748 1.00 0.00 H new ATOM 0 HA VAL A 85 -13.784 0.439 7.580 1.00 0.00 H new ATOM 0 HB VAL A 85 -12.228 0.675 4.973 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -11.546 -1.640 5.473 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -11.034 -0.508 6.747 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -12.441 -1.565 7.009 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -13.585 -1.208 4.167 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -14.575 -1.122 5.643 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -14.575 0.235 4.491 1.00 0.00 H new ATOM 1321 N ARG A 86 -11.290 2.336 6.480 1.00 0.00 N ATOM 1322 CA ARG A 86 -10.094 3.079 6.871 1.00 0.00 C ATOM 1323 C ARG A 86 -8.911 2.143 7.122 1.00 0.00 C ATOM 1324 O ARG A 86 -7.768 2.586 7.152 1.00 0.00 O ATOM 1325 CB ARG A 86 -10.360 3.932 8.116 1.00 0.00 C ATOM 1326 CG ARG A 86 -9.579 5.236 8.137 1.00 0.00 C ATOM 1327 CD ARG A 86 -10.454 6.416 7.748 1.00 0.00 C ATOM 1328 NE ARG A 86 -10.967 7.128 8.917 1.00 0.00 N ATOM 1329 CZ ARG A 86 -10.204 7.832 9.749 1.00 0.00 C ATOM 1330 NH1 ARG A 86 -8.896 7.924 9.545 1.00 0.00 N ATOM 1331 NH2 ARG A 86 -10.751 8.448 10.790 1.00 0.00 N ATOM 0 H ARG A 86 -11.439 2.290 5.472 1.00 0.00 H new ATOM 0 HA ARG A 86 -9.838 3.739 6.042 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -11.425 4.155 8.173 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -10.108 3.353 9.004 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -9.168 5.399 9.133 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -8.734 5.166 7.452 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -9.879 7.104 7.128 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -11.289 6.064 7.143 1.00 0.00 H new ATOM 0 HE ARG A 86 -11.968 7.082 9.106 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -8.470 7.453 8.747 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -8.317 8.465 10.187 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -11.756 8.381 10.952 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -10.166 8.988 11.428 1.00 0.00 H new ATOM 1345 N TRP A 87 -9.180 0.852 7.308 1.00 0.00 N ATOM 1346 CA TRP A 87 -8.112 -0.112 7.557 1.00 0.00 C ATOM 1347 C TRP A 87 -8.615 -1.546 7.375 1.00 0.00 C ATOM 1348 O TRP A 87 -9.751 -1.860 7.727 1.00 0.00 O ATOM 1349 CB TRP A 87 -7.525 0.125 8.958 1.00 0.00 C ATOM 1350 CG TRP A 87 -7.097 -1.108 9.692 1.00 0.00 C ATOM 1351 CD1 TRP A 87 -7.895 -2.123 10.131 1.00 0.00 C ATOM 1352 CD2 TRP A 87 -5.765 -1.440 10.092 1.00 0.00 C ATOM 1353 NE1 TRP A 87 -7.140 -3.071 10.775 1.00 0.00 N ATOM 1354 CE2 TRP A 87 -5.827 -2.674 10.763 1.00 0.00 C ATOM 1355 CE3 TRP A 87 -4.525 -0.814 9.942 1.00 0.00 C ATOM 1356 CZ2 TRP A 87 -4.694 -3.292 11.286 1.00 0.00 C ATOM 1357 CZ3 TRP A 87 -3.402 -1.428 10.461 1.00 0.00 C ATOM 1358 CH2 TRP A 87 -3.492 -2.656 11.126 1.00 0.00 C ATOM 0 H TRP A 87 -10.119 0.453 7.291 1.00 0.00 H new ATOM 0 HA TRP A 87 -7.316 0.032 6.827 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -6.666 0.789 8.866 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -8.268 0.647 9.561 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -8.965 -2.173 9.992 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -7.497 -3.930 11.194 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -4.446 0.133 9.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -4.761 -4.240 11.800 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -2.438 -0.953 10.352 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -2.596 -3.111 11.521 1.00 0.00 H new ATOM 1369 N GLU A 88 -7.764 -2.411 6.825 1.00 0.00 N ATOM 1370 CA GLU A 88 -8.135 -3.807 6.599 1.00 0.00 C ATOM 1371 C GLU A 88 -6.915 -4.697 6.413 1.00 0.00 C ATOM 1372 O GLU A 88 -5.834 -4.238 6.045 1.00 0.00 O ATOM 1373 CB GLU A 88 -9.032 -3.932 5.377 1.00 0.00 C ATOM 1374 CG GLU A 88 -10.508 -3.975 5.714 1.00 0.00 C ATOM 1375 CD GLU A 88 -10.861 -5.097 6.674 1.00 0.00 C ATOM 1376 OE1 GLU A 88 -9.968 -5.909 6.995 1.00 0.00 O ATOM 1377 OE2 GLU A 88 -12.032 -5.162 7.103 1.00 0.00 O ATOM 0 H GLU A 88 -6.818 -2.171 6.529 1.00 0.00 H new ATOM 0 HA GLU A 88 -8.672 -4.139 7.488 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -8.844 -3.091 4.710 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -8.765 -4.837 4.831 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -10.804 -3.022 6.152 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -11.082 -4.095 4.795 1.00 0.00 H new ATOM 1384 N TYR A 89 -7.120 -5.981 6.659 1.00 0.00 N ATOM 1385 CA TYR A 89 -6.070 -6.983 6.514 1.00 0.00 C ATOM 1386 C TYR A 89 -6.091 -7.586 5.118 1.00 0.00 C ATOM 1387 O TYR A 89 -7.046 -8.271 4.757 1.00 0.00 O ATOM 1388 CB TYR A 89 -6.241 -8.089 7.551 1.00 0.00 C ATOM 1389 CG TYR A 89 -5.795 -7.679 8.929 1.00 0.00 C ATOM 1390 CD1 TYR A 89 -6.286 -6.520 9.509 1.00 0.00 C ATOM 1391 CD2 TYR A 89 -4.877 -8.435 9.642 1.00 0.00 C ATOM 1392 CE1 TYR A 89 -5.880 -6.127 10.763 1.00 0.00 C ATOM 1393 CE2 TYR A 89 -4.461 -8.050 10.898 1.00 0.00 C ATOM 1394 CZ TYR A 89 -4.965 -6.893 11.458 1.00 0.00 C ATOM 1395 OH TYR A 89 -4.554 -6.503 12.711 1.00 0.00 O ATOM 0 H TYR A 89 -8.016 -6.360 6.964 1.00 0.00 H new ATOM 0 HA TYR A 89 -5.111 -6.490 6.672 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -7.289 -8.386 7.588 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -5.673 -8.965 7.237 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -6.999 -5.916 8.968 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -4.482 -9.340 9.206 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -6.275 -5.223 11.202 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -3.745 -8.649 11.441 1.00 0.00 H new ATOM 0 HH TYR A 89 -3.910 -7.153 13.061 1.00 0.00 H new ATOM 1405 N CYS A 90 -5.040 -7.338 4.339 1.00 0.00 N ATOM 1406 CA CYS A 90 -4.954 -7.868 2.980 1.00 0.00 C ATOM 1407 C CYS A 90 -5.483 -9.299 2.916 1.00 0.00 C ATOM 1408 O CYS A 90 -5.093 -10.152 3.713 1.00 0.00 O ATOM 1409 CB CYS A 90 -3.516 -7.816 2.471 1.00 0.00 C ATOM 1410 SG CYS A 90 -3.360 -7.184 0.770 1.00 0.00 S ATOM 0 H CYS A 90 -4.239 -6.775 4.624 1.00 0.00 H new ATOM 0 HA CYS A 90 -5.575 -7.243 2.338 1.00 0.00 H new ATOM 0 HB2 CYS A 90 -2.927 -7.186 3.138 1.00 0.00 H new ATOM 0 HB3 CYS A 90 -3.088 -8.817 2.517 1.00 0.00 H new ATOM 1415 N ASN A 91 -6.388 -9.545 1.976 1.00 0.00 N ATOM 1416 CA ASN A 91 -6.992 -10.864 1.816 1.00 0.00 C ATOM 1417 C ASN A 91 -5.943 -11.977 1.820 1.00 0.00 C ATOM 1418 O ASN A 91 -5.200 -12.158 0.856 1.00 0.00 O ATOM 1419 CB ASN A 91 -7.830 -10.908 0.539 1.00 0.00 C ATOM 1420 CG ASN A 91 -7.112 -10.314 -0.658 1.00 0.00 C ATOM 1421 OD1 ASN A 91 -7.497 -9.261 -1.167 1.00 0.00 O ATOM 1422 ND2 ASN A 91 -6.065 -10.988 -1.114 1.00 0.00 N ATOM 0 H ASN A 91 -6.721 -8.847 1.311 1.00 0.00 H new ATOM 0 HA ASN A 91 -7.644 -11.038 2.672 1.00 0.00 H new ATOM 0 HB2 ASN A 91 -8.096 -11.942 0.320 1.00 0.00 H new ATOM 0 HB3 ASN A 91 -8.762 -10.367 0.703 1.00 0.00 H new ATOM 0 HD21 ASN A 91 -5.544 -10.638 -1.918 1.00 0.00 H new ATOM 0 HD22 ASN A 91 -5.781 -11.857 -0.661 1.00 0.00 H new ATOM 1429 N LEU A 92 -5.895 -12.720 2.919 1.00 0.00 N ATOM 1430 CA LEU A 92 -4.960 -13.818 3.078 1.00 0.00 C ATOM 1431 C LEU A 92 -5.421 -14.746 4.200 1.00 0.00 C ATOM 1432 O LEU A 92 -5.590 -14.327 5.345 1.00 0.00 O ATOM 1433 CB LEU A 92 -3.558 -13.293 3.376 1.00 0.00 C ATOM 1434 CG LEU A 92 -2.718 -12.947 2.140 1.00 0.00 C ATOM 1435 CD1 LEU A 92 -2.755 -11.450 1.865 1.00 0.00 C ATOM 1436 CD2 LEU A 92 -1.283 -13.419 2.317 1.00 0.00 C ATOM 0 H LEU A 92 -6.505 -12.575 3.723 1.00 0.00 H new ATOM 0 HA LEU A 92 -4.928 -14.379 2.144 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -3.645 -12.402 3.998 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -3.024 -14.041 3.962 1.00 0.00 H new ATOM 0 HG LEU A 92 -3.148 -13.464 1.282 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -2.153 -11.227 0.984 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -3.784 -11.138 1.689 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -2.354 -10.912 2.724 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -0.704 -13.164 1.429 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -0.845 -12.932 3.188 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -1.270 -14.499 2.460 1.00 0.00 H new ATOM 1448 N THR A 93 -5.626 -16.004 3.853 1.00 0.00 N ATOM 1449 CA THR A 93 -6.069 -17.018 4.797 1.00 0.00 C ATOM 1450 C THR A 93 -5.028 -18.123 4.910 1.00 0.00 C ATOM 1451 O THR A 93 -4.449 -18.532 3.916 1.00 0.00 O ATOM 1452 CB THR A 93 -7.397 -17.618 4.338 1.00 0.00 C ATOM 1453 OG1 THR A 93 -7.310 -18.111 3.012 1.00 0.00 O ATOM 1454 CG2 THR A 93 -8.556 -16.643 4.414 1.00 0.00 C ATOM 0 H THR A 93 -5.490 -16.354 2.905 1.00 0.00 H new ATOM 0 HA THR A 93 -6.202 -16.549 5.772 1.00 0.00 H new ATOM 0 HB THR A 93 -7.594 -18.435 5.033 1.00 0.00 H new ATOM 0 HG1 THR A 93 -7.538 -17.396 2.382 1.00 0.00 H new ATOM 0 HG21 THR A 93 -9.468 -17.134 4.074 1.00 0.00 H new ATOM 0 HG22 THR A 93 -8.685 -16.311 5.444 1.00 0.00 H new ATOM 0 HG23 THR A 93 -8.349 -15.782 3.779 1.00 0.00 H new ATOM 1462 N ARG A 94 -4.790 -18.621 6.112 1.00 0.00 N ATOM 1463 CA ARG A 94 -3.799 -19.673 6.279 1.00 0.00 C ATOM 1464 C ARG A 94 -4.184 -20.902 5.457 1.00 0.00 C ATOM 1465 O ARG A 94 -5.165 -21.584 5.753 1.00 0.00 O ATOM 1466 CB ARG A 94 -3.670 -20.034 7.756 1.00 0.00 C ATOM 1467 CG ARG A 94 -2.632 -19.201 8.495 1.00 0.00 C ATOM 1468 CD ARG A 94 -2.900 -19.165 9.992 1.00 0.00 C ATOM 1469 NE ARG A 94 -2.260 -20.278 10.690 1.00 0.00 N ATOM 1470 CZ ARG A 94 -2.819 -21.477 10.848 1.00 0.00 C ATOM 1471 NH1 ARG A 94 -4.026 -21.729 10.359 1.00 0.00 N ATOM 1472 NH2 ARG A 94 -2.164 -22.429 11.498 1.00 0.00 N ATOM 0 H ARG A 94 -5.257 -18.323 6.969 1.00 0.00 H new ATOM 0 HA ARG A 94 -2.835 -19.312 5.921 1.00 0.00 H new ATOM 0 HB2 ARG A 94 -4.639 -19.906 8.239 1.00 0.00 H new ATOM 0 HB3 ARG A 94 -3.407 -21.088 7.843 1.00 0.00 H new ATOM 0 HG2 ARG A 94 -1.639 -19.612 8.313 1.00 0.00 H new ATOM 0 HG3 ARG A 94 -2.633 -18.185 8.101 1.00 0.00 H new ATOM 0 HD2 ARG A 94 -2.537 -18.223 10.403 1.00 0.00 H new ATOM 0 HD3 ARG A 94 -3.975 -19.197 10.169 1.00 0.00 H new ATOM 0 HE ARG A 94 -1.329 -20.128 11.080 1.00 0.00 H new ATOM 0 HH11 ARG A 94 -4.535 -21.002 9.857 1.00 0.00 H new ATOM 0 HH12 ARG A 94 -4.445 -22.650 10.485 1.00 0.00 H new ATOM 0 HH21 ARG A 94 -1.235 -22.242 11.875 1.00 0.00 H new ATOM 0 HH22 ARG A 94 -2.589 -23.348 11.621 1.00 0.00 H new ATOM 1486 N CYS A 95 -3.393 -21.167 4.415 1.00 0.00 N ATOM 1487 CA CYS A 95 -3.636 -22.306 3.531 1.00 0.00 C ATOM 1488 C CYS A 95 -2.879 -23.541 4.012 1.00 0.00 C ATOM 1489 O CYS A 95 -1.813 -23.428 4.617 1.00 0.00 O ATOM 1490 CB CYS A 95 -3.259 -21.989 2.069 1.00 0.00 C ATOM 1491 SG CYS A 95 -2.023 -20.664 1.849 1.00 0.00 S ATOM 0 H CYS A 95 -2.578 -20.607 4.164 1.00 0.00 H new ATOM 0 HA CYS A 95 -4.706 -22.513 3.564 1.00 0.00 H new ATOM 0 HB2 CYS A 95 -2.878 -22.899 1.604 1.00 0.00 H new ATOM 0 HB3 CYS A 95 -4.165 -21.711 1.530 1.00 0.00 H new