USER MOD reduce.3.24.130724 H: found=0, std=0, add=604, rem=0, adj=27 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 45 MET CE :methyl -161:sc= -2.61 (180deg=-1.81) USER MOD Set 1.2: A 50 HIS :FLIP no HE2:sc= -10.7! C(o=-15!,f=-13!) USER MOD Set 2.1: A 41 SER OG : rot -171:sc= 0.442 USER MOD Set 2.2: A 44 SER OG : rot 123:sc= 0.323 USER MOD Set 3.1: A 38 THR OG1 : rot 180:sc= -0.482 USER MOD Set 3.2: A 40 GLN : amide:sc= -0.525 K(o=-6.3,f=-12) USER MOD Set 3.3: A 48 HIS : no HE2:sc= -2.51 K(o=-6.3,f=-7.2) USER MOD Set 3.4: A 81 MET CE :methyl -179:sc= -2.79! (180deg=-2.53!) USER MOD Single : A 19 TYR OH : rot 130:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.1 X(o=-1.1,f=-0.7) USER MOD Single : A 25 SER OG : rot 180:sc=-0.00396 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 -48:sc= 1.04 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0842 USER MOD Single : A 33 THR OG1 : rot 50:sc= -3.37! USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.325 USER MOD Single : A 43 SER OG : rot 180:sc= 0.0371 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0166 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 180:sc= -1.72! USER MOD Single : A 59 ASN : amide:sc= -0.18 X(o=-0.18,f=-0.21) USER MOD Single : A 63 THR OG1 : rot 175:sc= -1.51 USER MOD Single : A 65 ASN : amide:sc= -0.104 X(o=-0.1,f=-0.17) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 ASN : amide:sc= -3.45 K(o=-3.5,f=-5.1!) USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 THR OG1 : rot 90:sc= -2.7 USER MOD Single : A 84 SER OG : rot -35:sc= 0.0847! USER MOD Single : A 89 TYR OH : rot 15:sc= -0.243 USER MOD Single : A 91 ASN :FLIP amide:sc= -3.18! C(o=-6.4!,f=-3.2!) USER MOD Single : A 93 THR OG1 : rot -102:sc= -1.81! USER MOD ----------------------------------------------------------------- ATOM 235 N ASP A 17 -8.869 -15.596 1.571 1.00 0.00 N ATOM 236 CA ASP A 17 -7.562 -15.732 0.932 1.00 0.00 C ATOM 237 C ASP A 17 -6.468 -15.980 1.967 1.00 0.00 C ATOM 238 O ASP A 17 -6.390 -15.284 2.977 1.00 0.00 O ATOM 239 CB ASP A 17 -7.237 -14.477 0.120 1.00 0.00 C ATOM 240 CG ASP A 17 -6.592 -14.803 -1.212 1.00 0.00 C ATOM 241 OD1 ASP A 17 -7.333 -15.098 -2.173 1.00 0.00 O ATOM 242 OD2 ASP A 17 -5.346 -14.762 -1.294 1.00 0.00 O ATOM 0 HA ASP A 17 -7.602 -16.592 0.263 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -8.153 -13.911 -0.051 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -6.570 -13.837 0.697 1.00 0.00 H new ATOM 247 N CYS A 18 -5.620 -16.973 1.700 1.00 0.00 N ATOM 248 CA CYS A 18 -4.532 -17.319 2.603 1.00 0.00 C ATOM 249 C CYS A 18 -3.196 -16.790 2.070 1.00 0.00 C ATOM 250 O CYS A 18 -3.021 -16.625 0.862 1.00 0.00 O ATOM 251 CB CYS A 18 -4.479 -18.841 2.821 1.00 0.00 C ATOM 252 SG CYS A 18 -3.445 -19.767 1.637 1.00 0.00 S ATOM 0 H CYS A 18 -5.669 -17.552 0.861 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.717 -16.845 3.567 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.109 -19.034 3.828 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.495 -19.233 2.774 1.00 0.00 H new ATOM 257 N TYR A 19 -2.269 -16.510 2.981 1.00 0.00 N ATOM 258 CA TYR A 19 -0.963 -15.982 2.616 1.00 0.00 C ATOM 259 C TYR A 19 0.113 -17.059 2.740 1.00 0.00 C ATOM 260 O TYR A 19 -0.167 -18.184 3.143 1.00 0.00 O ATOM 261 CB TYR A 19 -0.606 -14.790 3.512 1.00 0.00 C ATOM 262 CG TYR A 19 -0.179 -15.174 4.915 1.00 0.00 C ATOM 263 CD1 TYR A 19 1.123 -15.585 5.178 1.00 0.00 C ATOM 264 CD2 TYR A 19 -1.076 -15.125 5.974 1.00 0.00 C ATOM 265 CE1 TYR A 19 1.516 -15.936 6.456 1.00 0.00 C ATOM 266 CE2 TYR A 19 -0.690 -15.472 7.254 1.00 0.00 C ATOM 267 CZ TYR A 19 0.607 -15.878 7.490 1.00 0.00 C ATOM 268 OH TYR A 19 0.993 -16.227 8.763 1.00 0.00 O ATOM 0 H TYR A 19 -2.402 -16.642 3.984 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.008 -15.653 1.578 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.198 -14.224 3.042 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.468 -14.126 3.575 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.839 -15.631 4.371 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.093 -14.810 5.794 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.531 -16.254 6.643 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.400 -15.426 8.066 1.00 0.00 H new ATOM 0 HH TYR A 19 0.725 -15.524 9.390 1.00 0.00 H new ATOM 278 N ARG A 20 1.347 -16.703 2.403 1.00 0.00 N ATOM 279 CA ARG A 20 2.458 -17.642 2.489 1.00 0.00 C ATOM 280 C ARG A 20 3.726 -16.943 2.967 1.00 0.00 C ATOM 281 O ARG A 20 4.302 -16.123 2.252 1.00 0.00 O ATOM 282 CB ARG A 20 2.693 -18.304 1.132 1.00 0.00 C ATOM 283 CG ARG A 20 1.422 -18.843 0.496 1.00 0.00 C ATOM 284 CD ARG A 20 1.721 -19.941 -0.515 1.00 0.00 C ATOM 285 NE ARG A 20 1.483 -19.500 -1.887 1.00 0.00 N ATOM 286 CZ ARG A 20 2.339 -18.762 -2.590 1.00 0.00 C ATOM 287 NH1 ARG A 20 3.494 -18.382 -2.055 1.00 0.00 N ATOM 288 NH2 ARG A 20 2.045 -18.407 -3.833 1.00 0.00 N ATOM 0 H ARG A 20 1.603 -15.774 2.069 1.00 0.00 H new ATOM 0 HA ARG A 20 2.202 -18.412 3.217 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.150 -17.580 0.457 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.405 -19.121 1.253 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.763 -19.232 1.272 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.888 -18.030 0.003 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.759 -20.257 -0.411 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.100 -20.810 -0.301 1.00 0.00 H new ATOM 0 HE ARG A 20 0.608 -19.774 -2.333 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.729 -18.656 -1.101 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.146 -17.817 -2.598 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.162 -18.699 -4.252 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.702 -17.841 -4.371 1.00 0.00 H new ATOM 302 N GLY A 21 4.150 -17.269 4.185 1.00 0.00 N ATOM 303 CA GLY A 21 5.341 -16.657 4.745 1.00 0.00 C ATOM 304 C GLY A 21 5.094 -15.230 5.191 1.00 0.00 C ATOM 305 O GLY A 21 3.999 -14.898 5.648 1.00 0.00 O ATOM 0 H GLY A 21 3.690 -17.946 4.794 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.686 -17.247 5.594 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.139 -16.671 4.002 1.00 0.00 H new ATOM 309 N ASP A 22 6.104 -14.379 5.052 1.00 0.00 N ATOM 310 CA ASP A 22 5.974 -12.981 5.438 1.00 0.00 C ATOM 311 C ASP A 22 5.468 -12.152 4.265 1.00 0.00 C ATOM 312 O ASP A 22 6.246 -11.498 3.571 1.00 0.00 O ATOM 313 CB ASP A 22 7.315 -12.429 5.927 1.00 0.00 C ATOM 314 CG ASP A 22 8.439 -12.684 4.942 1.00 0.00 C ATOM 315 OD1 ASP A 22 8.883 -13.846 4.835 1.00 0.00 O ATOM 316 OD2 ASP A 22 8.876 -11.720 4.276 1.00 0.00 O ATOM 0 H ASP A 22 7.018 -14.632 4.676 1.00 0.00 H new ATOM 0 HA ASP A 22 5.253 -12.918 6.253 1.00 0.00 H new ATOM 0 HB2 ASP A 22 7.222 -11.357 6.099 1.00 0.00 H new ATOM 0 HB3 ASP A 22 7.565 -12.885 6.885 1.00 0.00 H new ATOM 321 N GLY A 23 4.159 -12.193 4.045 1.00 0.00 N ATOM 322 CA GLY A 23 3.568 -11.449 2.950 1.00 0.00 C ATOM 323 C GLY A 23 3.820 -9.958 3.053 1.00 0.00 C ATOM 324 O GLY A 23 3.206 -9.274 3.872 1.00 0.00 O ATOM 0 H GLY A 23 3.497 -12.729 4.606 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.971 -11.817 2.007 1.00 0.00 H new ATOM 0 HA3 GLY A 23 2.494 -11.631 2.930 1.00 0.00 H new ATOM 328 N GLN A 24 4.724 -9.451 2.220 1.00 0.00 N ATOM 329 CA GLN A 24 5.054 -8.030 2.217 1.00 0.00 C ATOM 330 C GLN A 24 6.175 -7.729 1.224 1.00 0.00 C ATOM 331 O GLN A 24 5.917 -7.328 0.089 1.00 0.00 O ATOM 332 CB GLN A 24 5.449 -7.555 3.623 1.00 0.00 C ATOM 333 CG GLN A 24 6.077 -8.637 4.489 1.00 0.00 C ATOM 334 CD GLN A 24 7.066 -8.077 5.494 1.00 0.00 C ATOM 335 OE1 GLN A 24 7.844 -7.177 5.182 1.00 0.00 O ATOM 336 NE2 GLN A 24 7.039 -8.611 6.710 1.00 0.00 N ATOM 0 H GLN A 24 5.242 -10.004 1.537 1.00 0.00 H new ATOM 0 HA GLN A 24 4.163 -7.485 1.905 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.150 -6.725 3.531 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.563 -7.169 4.127 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.291 -9.175 5.019 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.584 -9.360 3.850 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.377 -9.356 6.925 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.681 -8.276 7.429 1.00 0.00 H new ATOM 345 N SER A 25 7.419 -7.924 1.653 1.00 0.00 N ATOM 346 CA SER A 25 8.575 -7.673 0.797 1.00 0.00 C ATOM 347 C SER A 25 8.528 -6.263 0.210 1.00 0.00 C ATOM 348 O SER A 25 9.093 -6.005 -0.853 1.00 0.00 O ATOM 349 CB SER A 25 8.632 -8.703 -0.333 1.00 0.00 C ATOM 350 OG SER A 25 7.998 -9.913 0.049 1.00 0.00 O ATOM 0 H SER A 25 7.653 -8.255 2.589 1.00 0.00 H new ATOM 0 HA SER A 25 9.472 -7.762 1.410 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.148 -8.300 -1.222 1.00 0.00 H new ATOM 0 HB3 SER A 25 9.671 -8.900 -0.598 1.00 0.00 H new ATOM 0 HG SER A 25 8.046 -10.555 -0.690 1.00 0.00 H new ATOM 356 N TYR A 26 7.850 -5.357 0.907 1.00 0.00 N ATOM 357 CA TYR A 26 7.729 -3.975 0.455 1.00 0.00 C ATOM 358 C TYR A 26 7.121 -3.911 -0.944 1.00 0.00 C ATOM 359 O TYR A 26 7.416 -3.000 -1.718 1.00 0.00 O ATOM 360 CB TYR A 26 9.100 -3.294 0.458 1.00 0.00 C ATOM 361 CG TYR A 26 9.488 -2.720 1.801 1.00 0.00 C ATOM 362 CD1 TYR A 26 9.427 -3.495 2.954 1.00 0.00 C ATOM 363 CD2 TYR A 26 9.915 -1.405 1.919 1.00 0.00 C ATOM 364 CE1 TYR A 26 9.781 -2.974 4.184 1.00 0.00 C ATOM 365 CE2 TYR A 26 10.271 -0.875 3.145 1.00 0.00 C ATOM 366 CZ TYR A 26 10.202 -1.664 4.273 1.00 0.00 C ATOM 367 OH TYR A 26 10.556 -1.141 5.496 1.00 0.00 O ATOM 0 H TYR A 26 7.375 -5.555 1.788 1.00 0.00 H new ATOM 0 HA TYR A 26 7.067 -3.450 1.144 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.856 -4.016 0.149 1.00 0.00 H new ATOM 0 HB3 TYR A 26 9.101 -2.495 -0.283 1.00 0.00 H new ATOM 0 HD1 TYR A 26 9.097 -4.521 2.887 1.00 0.00 H new ATOM 0 HD2 TYR A 26 9.970 -0.784 1.037 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.728 -3.589 5.070 1.00 0.00 H new ATOM 0 HE2 TYR A 26 10.601 0.151 3.219 1.00 0.00 H new ATOM 0 HH TYR A 26 10.830 -0.207 5.385 1.00 0.00 H new ATOM 377 N ARG A 27 6.271 -4.884 -1.261 1.00 0.00 N ATOM 378 CA ARG A 27 5.624 -4.936 -2.567 1.00 0.00 C ATOM 379 C ARG A 27 4.215 -5.509 -2.453 1.00 0.00 C ATOM 380 O ARG A 27 3.695 -5.697 -1.353 1.00 0.00 O ATOM 381 CB ARG A 27 6.455 -5.777 -3.536 1.00 0.00 C ATOM 382 CG ARG A 27 6.483 -5.224 -4.952 1.00 0.00 C ATOM 383 CD ARG A 27 7.837 -5.438 -5.608 1.00 0.00 C ATOM 384 NE ARG A 27 7.839 -6.602 -6.491 1.00 0.00 N ATOM 385 CZ ARG A 27 7.212 -6.641 -7.666 1.00 0.00 C ATOM 386 NH1 ARG A 27 6.534 -5.587 -8.100 1.00 0.00 N ATOM 387 NH2 ARG A 27 7.264 -7.740 -8.409 1.00 0.00 N ATOM 0 H ARG A 27 6.015 -5.645 -0.632 1.00 0.00 H new ATOM 0 HA ARG A 27 5.551 -3.919 -2.951 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.476 -5.845 -3.161 1.00 0.00 H new ATOM 0 HB3 ARG A 27 6.056 -6.791 -3.559 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.709 -5.707 -5.548 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.252 -4.159 -4.932 1.00 0.00 H new ATOM 0 HD2 ARG A 27 8.108 -4.550 -6.178 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.597 -5.566 -4.837 1.00 0.00 H new ATOM 0 HE ARG A 27 8.350 -7.432 -6.191 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.490 -4.740 -7.533 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.056 -5.623 -9.000 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.784 -8.554 -8.080 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.784 -7.771 -9.309 1.00 0.00 H new ATOM 401 N GLY A 28 3.602 -5.787 -3.600 1.00 0.00 N ATOM 402 CA GLY A 28 2.258 -6.338 -3.610 1.00 0.00 C ATOM 403 C GLY A 28 1.541 -6.087 -4.922 1.00 0.00 C ATOM 404 O GLY A 28 1.433 -4.945 -5.369 1.00 0.00 O ATOM 0 H GLY A 28 4.012 -5.641 -4.523 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.307 -7.411 -3.425 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.682 -5.900 -2.795 1.00 0.00 H new ATOM 408 N THR A 29 1.054 -7.156 -5.543 1.00 0.00 N ATOM 409 CA THR A 29 0.347 -7.044 -6.815 1.00 0.00 C ATOM 410 C THR A 29 -1.133 -7.383 -6.656 1.00 0.00 C ATOM 411 O THR A 29 -1.788 -7.803 -7.609 1.00 0.00 O ATOM 412 CB THR A 29 0.983 -7.966 -7.856 1.00 0.00 C ATOM 413 OG1 THR A 29 0.823 -9.324 -7.489 1.00 0.00 O ATOM 414 CG2 THR A 29 2.462 -7.714 -8.056 1.00 0.00 C ATOM 0 H THR A 29 1.135 -8.109 -5.187 1.00 0.00 H new ATOM 0 HA THR A 29 0.426 -6.011 -7.153 1.00 0.00 H new ATOM 0 HB THR A 29 0.465 -7.747 -8.790 1.00 0.00 H new ATOM 0 HG1 THR A 29 1.235 -9.897 -8.169 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.850 -8.402 -8.807 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.614 -6.688 -8.390 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.988 -7.871 -7.114 1.00 0.00 H new ATOM 422 N LEU A 30 -1.657 -7.194 -5.448 1.00 0.00 N ATOM 423 CA LEU A 30 -3.065 -7.478 -5.174 1.00 0.00 C ATOM 424 C LEU A 30 -3.917 -6.238 -5.421 1.00 0.00 C ATOM 425 O LEU A 30 -4.948 -6.301 -6.089 1.00 0.00 O ATOM 426 CB LEU A 30 -3.262 -7.970 -3.730 1.00 0.00 C ATOM 427 CG LEU A 30 -1.981 -8.263 -2.945 1.00 0.00 C ATOM 428 CD1 LEU A 30 -2.310 -8.708 -1.528 1.00 0.00 C ATOM 429 CD2 LEU A 30 -1.149 -9.321 -3.656 1.00 0.00 C ATOM 0 H LEU A 30 -1.132 -6.847 -4.646 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.383 -8.270 -5.853 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.835 -7.220 -3.186 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.866 -8.877 -3.755 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.397 -7.345 -2.889 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.386 -8.911 -0.987 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.863 -7.919 -1.018 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.917 -9.613 -1.562 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.242 -9.516 -3.083 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.728 -10.240 -3.744 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.880 -8.965 -4.651 1.00 0.00 H new ATOM 441 N SER A 31 -3.474 -5.109 -4.875 1.00 0.00 N ATOM 442 CA SER A 31 -4.186 -3.845 -5.030 1.00 0.00 C ATOM 443 C SER A 31 -5.624 -3.954 -4.528 1.00 0.00 C ATOM 444 O SER A 31 -6.491 -3.175 -4.929 1.00 0.00 O ATOM 445 CB SER A 31 -4.176 -3.406 -6.495 1.00 0.00 C ATOM 446 OG SER A 31 -5.175 -4.083 -7.238 1.00 0.00 O ATOM 0 H SER A 31 -2.621 -5.044 -4.319 1.00 0.00 H new ATOM 0 HA SER A 31 -3.671 -3.096 -4.428 1.00 0.00 H new ATOM 0 HB2 SER A 31 -4.339 -2.330 -6.556 1.00 0.00 H new ATOM 0 HB3 SER A 31 -3.197 -3.605 -6.931 1.00 0.00 H new ATOM 0 HG SER A 31 -5.135 -5.042 -7.042 1.00 0.00 H new ATOM 452 N THR A 32 -5.866 -4.914 -3.644 1.00 0.00 N ATOM 453 CA THR A 32 -7.193 -5.117 -3.079 1.00 0.00 C ATOM 454 C THR A 32 -7.139 -4.997 -1.557 1.00 0.00 C ATOM 455 O THR A 32 -6.379 -4.191 -1.031 1.00 0.00 O ATOM 456 CB THR A 32 -7.746 -6.479 -3.505 1.00 0.00 C ATOM 457 OG1 THR A 32 -7.266 -6.835 -4.790 1.00 0.00 O ATOM 458 CG2 THR A 32 -9.259 -6.516 -3.550 1.00 0.00 C ATOM 0 H THR A 32 -5.159 -5.565 -3.303 1.00 0.00 H new ATOM 0 HA THR A 32 -7.864 -4.346 -3.458 1.00 0.00 H new ATOM 0 HB THR A 32 -7.402 -7.185 -2.749 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.629 -7.709 -5.044 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.590 -7.508 -3.859 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.658 -6.292 -2.561 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.620 -5.775 -4.263 1.00 0.00 H new ATOM 466 N THR A 33 -7.943 -5.787 -0.854 1.00 0.00 N ATOM 467 CA THR A 33 -7.963 -5.746 0.601 1.00 0.00 C ATOM 468 C THR A 33 -8.591 -7.017 1.169 1.00 0.00 C ATOM 469 O THR A 33 -7.893 -7.970 1.512 1.00 0.00 O ATOM 470 CB THR A 33 -8.725 -4.514 1.088 1.00 0.00 C ATOM 471 OG1 THR A 33 -9.611 -4.049 0.086 1.00 0.00 O ATOM 472 CG2 THR A 33 -7.826 -3.361 1.472 1.00 0.00 C ATOM 0 H THR A 33 -8.587 -6.461 -1.268 1.00 0.00 H new ATOM 0 HA THR A 33 -6.934 -5.684 0.956 1.00 0.00 H new ATOM 0 HB THR A 33 -9.263 -4.842 1.977 1.00 0.00 H new ATOM 0 HG1 THR A 33 -10.148 -4.797 -0.249 1.00 0.00 H new ATOM 0 HG21 THR A 33 -8.435 -2.521 1.808 1.00 0.00 H new ATOM 0 HG22 THR A 33 -7.160 -3.671 2.277 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.234 -3.058 0.608 1.00 0.00 H new ATOM 480 N ILE A 34 -9.916 -7.022 1.267 1.00 0.00 N ATOM 481 CA ILE A 34 -10.633 -8.170 1.798 1.00 0.00 C ATOM 482 C ILE A 34 -12.034 -8.278 1.196 1.00 0.00 C ATOM 483 O ILE A 34 -12.514 -9.375 0.912 1.00 0.00 O ATOM 484 CB ILE A 34 -10.718 -8.098 3.343 1.00 0.00 C ATOM 485 CG1 ILE A 34 -10.384 -9.458 3.958 1.00 0.00 C ATOM 486 CG2 ILE A 34 -12.089 -7.620 3.808 1.00 0.00 C ATOM 487 CD1 ILE A 34 -8.901 -9.764 3.963 1.00 0.00 C ATOM 0 H ILE A 34 -10.512 -6.244 0.985 1.00 0.00 H new ATOM 0 HA ILE A 34 -10.075 -9.064 1.520 1.00 0.00 H new ATOM 0 HB ILE A 34 -9.984 -7.368 3.684 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -10.758 -9.488 4.981 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -10.907 -10.238 3.405 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -12.111 -7.582 4.897 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -12.283 -6.625 3.406 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -12.855 -8.310 3.453 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -8.733 -10.743 4.412 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.526 -9.766 2.939 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.375 -9.004 4.541 1.00 0.00 H new ATOM 499 N THR A 35 -12.687 -7.133 1.011 1.00 0.00 N ATOM 500 CA THR A 35 -14.033 -7.106 0.451 1.00 0.00 C ATOM 501 C THR A 35 -14.082 -6.309 -0.848 1.00 0.00 C ATOM 502 O THR A 35 -14.943 -5.447 -1.028 1.00 0.00 O ATOM 503 CB THR A 35 -15.016 -6.522 1.467 1.00 0.00 C ATOM 504 OG1 THR A 35 -14.833 -7.117 2.740 1.00 0.00 O ATOM 505 CG2 THR A 35 -16.466 -6.713 1.077 1.00 0.00 C ATOM 0 H THR A 35 -12.306 -6.215 1.240 1.00 0.00 H new ATOM 0 HA THR A 35 -14.321 -8.132 0.223 1.00 0.00 H new ATOM 0 HB THR A 35 -14.802 -5.454 1.494 1.00 0.00 H new ATOM 0 HG1 THR A 35 -15.469 -6.730 3.377 1.00 0.00 H new ATOM 0 HG21 THR A 35 -17.109 -6.276 1.841 1.00 0.00 H new ATOM 0 HG22 THR A 35 -16.653 -6.223 0.121 1.00 0.00 H new ATOM 0 HG23 THR A 35 -16.681 -7.778 0.988 1.00 0.00 H new ATOM 513 N GLY A 36 -13.162 -6.612 -1.755 1.00 0.00 N ATOM 514 CA GLY A 36 -13.126 -5.927 -3.034 1.00 0.00 C ATOM 515 C GLY A 36 -12.721 -4.469 -2.925 1.00 0.00 C ATOM 516 O GLY A 36 -12.818 -3.724 -3.902 1.00 0.00 O ATOM 0 H GLY A 36 -12.439 -7.320 -1.628 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -12.428 -6.442 -3.694 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -14.110 -5.989 -3.499 1.00 0.00 H new ATOM 520 N ARG A 37 -12.263 -4.053 -1.750 1.00 0.00 N ATOM 521 CA ARG A 37 -11.845 -2.671 -1.551 1.00 0.00 C ATOM 522 C ARG A 37 -10.404 -2.480 -2.016 1.00 0.00 C ATOM 523 O ARG A 37 -9.762 -3.429 -2.468 1.00 0.00 O ATOM 524 CB ARG A 37 -11.988 -2.265 -0.084 1.00 0.00 C ATOM 525 CG ARG A 37 -13.240 -2.815 0.582 1.00 0.00 C ATOM 526 CD ARG A 37 -14.501 -2.287 -0.083 1.00 0.00 C ATOM 527 NE ARG A 37 -15.704 -2.941 0.427 1.00 0.00 N ATOM 528 CZ ARG A 37 -16.942 -2.557 0.127 1.00 0.00 C ATOM 529 NH1 ARG A 37 -17.145 -1.522 -0.679 1.00 0.00 N ATOM 530 NH2 ARG A 37 -17.980 -3.210 0.633 1.00 0.00 N ATOM 0 H ARG A 37 -12.172 -4.648 -0.926 1.00 0.00 H new ATOM 0 HA ARG A 37 -12.494 -2.030 -2.147 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -11.113 -2.610 0.466 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.999 -1.177 -0.016 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.231 -3.904 0.534 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -13.242 -2.542 1.637 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -14.575 -1.212 0.082 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -14.434 -2.440 -1.160 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.588 -3.740 1.050 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -16.350 -1.017 -1.071 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -18.096 -1.231 -0.906 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -17.829 -4.006 1.252 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -18.929 -2.916 0.403 1.00 0.00 H new ATOM 544 N THR A 38 -9.903 -1.254 -1.919 1.00 0.00 N ATOM 545 CA THR A 38 -8.541 -0.960 -2.347 1.00 0.00 C ATOM 546 C THR A 38 -7.753 -0.223 -1.280 1.00 0.00 C ATOM 547 O THR A 38 -8.307 0.507 -0.464 1.00 0.00 O ATOM 548 CB THR A 38 -8.547 -0.110 -3.614 1.00 0.00 C ATOM 549 OG1 THR A 38 -8.843 1.250 -3.309 1.00 0.00 O ATOM 550 CG2 THR A 38 -9.547 -0.578 -4.647 1.00 0.00 C ATOM 0 H THR A 38 -10.415 -0.453 -1.550 1.00 0.00 H new ATOM 0 HA THR A 38 -8.062 -1.921 -2.537 1.00 0.00 H new ATOM 0 HB THR A 38 -7.546 -0.212 -4.032 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.840 1.778 -4.134 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.498 0.071 -5.521 1.00 0.00 H new ATOM 0 HG22 THR A 38 -9.314 -1.601 -4.941 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.551 -0.541 -4.224 1.00 0.00 H new ATOM 558 N CYS A 39 -6.447 -0.400 -1.320 1.00 0.00 N ATOM 559 CA CYS A 39 -5.558 0.261 -0.378 1.00 0.00 C ATOM 560 C CYS A 39 -5.688 1.785 -0.458 1.00 0.00 C ATOM 561 O CYS A 39 -5.234 2.498 0.437 1.00 0.00 O ATOM 562 CB CYS A 39 -4.113 -0.163 -0.658 1.00 0.00 C ATOM 563 SG CYS A 39 -2.843 0.840 0.184 1.00 0.00 S ATOM 0 H CYS A 39 -5.974 -0.998 -1.997 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.840 -0.040 0.631 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.991 -1.204 -0.359 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.938 -0.117 -1.733 1.00 0.00 H new ATOM 568 N GLN A 40 -6.295 2.285 -1.534 1.00 0.00 N ATOM 569 CA GLN A 40 -6.460 3.723 -1.716 1.00 0.00 C ATOM 570 C GLN A 40 -5.105 4.392 -1.882 1.00 0.00 C ATOM 571 O GLN A 40 -4.187 4.157 -1.098 1.00 0.00 O ATOM 572 CB GLN A 40 -7.202 4.340 -0.526 1.00 0.00 C ATOM 573 CG GLN A 40 -8.564 4.908 -0.891 1.00 0.00 C ATOM 574 CD GLN A 40 -8.542 6.417 -1.053 1.00 0.00 C ATOM 575 OE1 GLN A 40 -9.008 6.952 -2.058 1.00 0.00 O ATOM 576 NE2 GLN A 40 -7.996 7.112 -0.060 1.00 0.00 N ATOM 0 H GLN A 40 -6.679 1.716 -2.289 1.00 0.00 H new ATOM 0 HA GLN A 40 -7.051 3.886 -2.617 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.328 3.581 0.246 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -6.589 5.133 -0.097 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -8.907 4.451 -1.819 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -9.285 4.640 -0.118 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -7.621 6.628 0.756 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -7.952 8.130 -0.114 1.00 0.00 H new ATOM 585 N SER A 41 -4.984 5.227 -2.906 1.00 0.00 N ATOM 586 CA SER A 41 -3.734 5.920 -3.164 1.00 0.00 C ATOM 587 C SER A 41 -3.321 6.742 -1.953 1.00 0.00 C ATOM 588 O SER A 41 -4.077 7.590 -1.477 1.00 0.00 O ATOM 589 CB SER A 41 -3.852 6.817 -4.398 1.00 0.00 C ATOM 590 OG SER A 41 -5.023 6.517 -5.139 1.00 0.00 O ATOM 0 H SER A 41 -5.732 5.438 -3.566 1.00 0.00 H new ATOM 0 HA SER A 41 -2.966 5.171 -3.357 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.871 7.863 -4.091 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.974 6.687 -5.031 1.00 0.00 H new ATOM 0 HG SER A 41 -5.004 7.000 -5.991 1.00 0.00 H new ATOM 596 N TRP A 42 -2.115 6.488 -1.462 1.00 0.00 N ATOM 597 CA TRP A 42 -1.592 7.205 -0.306 1.00 0.00 C ATOM 598 C TRP A 42 -1.623 8.715 -0.544 1.00 0.00 C ATOM 599 O TRP A 42 -1.517 9.503 0.395 1.00 0.00 O ATOM 600 CB TRP A 42 -0.166 6.741 0.006 1.00 0.00 C ATOM 601 CG TRP A 42 -0.004 5.251 -0.049 1.00 0.00 C ATOM 602 CD1 TRP A 42 0.353 4.507 -1.137 1.00 0.00 C ATOM 603 CD2 TRP A 42 -0.196 4.325 1.024 1.00 0.00 C ATOM 604 NE1 TRP A 42 0.388 3.173 -0.808 1.00 0.00 N ATOM 605 CE2 TRP A 42 0.060 3.036 0.515 1.00 0.00 C ATOM 606 CE3 TRP A 42 -0.559 4.457 2.367 1.00 0.00 C ATOM 607 CZ2 TRP A 42 -0.038 1.892 1.301 1.00 0.00 C ATOM 608 CZ3 TRP A 42 -0.652 3.319 3.147 1.00 0.00 C ATOM 609 CH2 TRP A 42 -0.392 2.052 2.612 1.00 0.00 C ATOM 0 H TRP A 42 -1.479 5.789 -1.847 1.00 0.00 H new ATOM 0 HA TRP A 42 -2.227 6.983 0.552 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.522 7.201 -0.703 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.115 7.094 0.998 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.576 4.909 -2.114 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.620 2.410 -1.444 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -0.763 5.430 2.788 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 0.159 0.913 0.890 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -0.930 3.409 4.187 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -0.473 1.183 3.248 1.00 0.00 H new ATOM 620 N SER A 43 -1.776 9.110 -1.807 1.00 0.00 N ATOM 621 CA SER A 43 -1.833 10.520 -2.168 1.00 0.00 C ATOM 622 C SER A 43 -3.280 10.988 -2.332 1.00 0.00 C ATOM 623 O SER A 43 -3.551 12.188 -2.351 1.00 0.00 O ATOM 624 CB SER A 43 -1.055 10.769 -3.461 1.00 0.00 C ATOM 625 OG SER A 43 -1.159 9.661 -4.340 1.00 0.00 O ATOM 0 H SER A 43 -1.863 8.470 -2.596 1.00 0.00 H new ATOM 0 HA SER A 43 -1.377 11.092 -1.360 1.00 0.00 H new ATOM 0 HB2 SER A 43 -1.437 11.664 -3.952 1.00 0.00 H new ATOM 0 HB3 SER A 43 -0.007 10.956 -3.228 1.00 0.00 H new ATOM 0 HG SER A 43 -0.655 9.845 -5.160 1.00 0.00 H new ATOM 631 N SER A 44 -4.209 10.035 -2.448 1.00 0.00 N ATOM 632 CA SER A 44 -5.620 10.367 -2.606 1.00 0.00 C ATOM 633 C SER A 44 -6.248 10.720 -1.260 1.00 0.00 C ATOM 634 O SER A 44 -6.885 9.882 -0.622 1.00 0.00 O ATOM 635 CB SER A 44 -6.374 9.197 -3.241 1.00 0.00 C ATOM 636 OG SER A 44 -6.286 9.241 -4.655 1.00 0.00 O ATOM 0 H SER A 44 -4.008 9.035 -2.435 1.00 0.00 H new ATOM 0 HA SER A 44 -5.692 11.235 -3.262 1.00 0.00 H new ATOM 0 HB2 SER A 44 -5.963 8.255 -2.877 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.420 9.227 -2.937 1.00 0.00 H new ATOM 0 HG SER A 44 -5.899 8.403 -4.985 1.00 0.00 H new ATOM 642 N MET A 45 -6.057 11.964 -0.833 1.00 0.00 N ATOM 643 CA MET A 45 -6.598 12.430 0.439 1.00 0.00 C ATOM 644 C MET A 45 -7.999 13.007 0.256 1.00 0.00 C ATOM 645 O MET A 45 -8.158 14.178 -0.083 1.00 0.00 O ATOM 646 CB MET A 45 -5.674 13.485 1.053 1.00 0.00 C ATOM 647 CG MET A 45 -5.505 13.349 2.558 1.00 0.00 C ATOM 648 SD MET A 45 -4.329 14.537 3.234 1.00 0.00 S ATOM 649 CE MET A 45 -3.075 13.443 3.897 1.00 0.00 C ATOM 0 H MET A 45 -5.531 12.669 -1.350 1.00 0.00 H new ATOM 0 HA MET A 45 -6.662 11.576 1.114 1.00 0.00 H new ATOM 0 HB2 MET A 45 -4.695 13.418 0.579 1.00 0.00 H new ATOM 0 HB3 MET A 45 -6.069 14.476 0.829 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.472 13.485 3.042 1.00 0.00 H new ATOM 0 HG3 MET A 45 -5.170 12.338 2.792 1.00 0.00 H new ATOM 0 HE1 MET A 45 -2.470 13.983 4.625 1.00 0.00 H new ATOM 0 HE2 MET A 45 -3.554 12.592 4.382 1.00 0.00 H new ATOM 0 HE3 MET A 45 -2.438 13.087 3.088 1.00 0.00 H new ATOM 659 N THR A 46 -9.011 12.175 0.484 1.00 0.00 N ATOM 660 CA THR A 46 -10.398 12.605 0.348 1.00 0.00 C ATOM 661 C THR A 46 -11.314 11.828 1.295 1.00 0.00 C ATOM 662 O THR A 46 -11.894 12.408 2.214 1.00 0.00 O ATOM 663 CB THR A 46 -10.872 12.449 -1.102 1.00 0.00 C ATOM 664 OG1 THR A 46 -9.835 11.942 -1.923 1.00 0.00 O ATOM 665 CG2 THR A 46 -11.344 13.750 -1.716 1.00 0.00 C ATOM 0 H THR A 46 -8.896 11.201 0.763 1.00 0.00 H new ATOM 0 HA THR A 46 -10.448 13.659 0.620 1.00 0.00 H new ATOM 0 HB THR A 46 -11.711 11.755 -1.056 1.00 0.00 H new ATOM 0 HG1 THR A 46 -10.161 11.850 -2.842 1.00 0.00 H new ATOM 0 HG21 THR A 46 -11.666 13.572 -2.742 1.00 0.00 H new ATOM 0 HG22 THR A 46 -12.179 14.144 -1.137 1.00 0.00 H new ATOM 0 HG23 THR A 46 -10.527 14.472 -1.712 1.00 0.00 H new ATOM 673 N PRO A 47 -11.463 10.503 1.092 1.00 0.00 N ATOM 674 CA PRO A 47 -12.320 9.672 1.945 1.00 0.00 C ATOM 675 C PRO A 47 -11.768 9.532 3.361 1.00 0.00 C ATOM 676 O PRO A 47 -12.524 9.510 4.331 1.00 0.00 O ATOM 677 CB PRO A 47 -12.328 8.316 1.237 1.00 0.00 C ATOM 678 CG PRO A 47 -11.067 8.292 0.447 1.00 0.00 C ATOM 679 CD PRO A 47 -10.816 9.713 0.024 1.00 0.00 C ATOM 0 HA PRO A 47 -13.312 10.106 2.068 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -12.361 7.496 1.954 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -13.201 8.212 0.592 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -10.239 7.911 1.045 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -11.162 7.638 -0.420 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -9.750 9.929 -0.047 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -11.250 9.925 -0.953 1.00 0.00 H new ATOM 687 N HIS A 48 -10.447 9.438 3.471 1.00 0.00 N ATOM 688 CA HIS A 48 -9.797 9.300 4.771 1.00 0.00 C ATOM 689 C HIS A 48 -8.332 9.722 4.697 1.00 0.00 C ATOM 690 O HIS A 48 -7.672 9.533 3.675 1.00 0.00 O ATOM 691 CB HIS A 48 -9.901 7.857 5.273 1.00 0.00 C ATOM 692 CG HIS A 48 -9.763 6.826 4.196 1.00 0.00 C ATOM 693 ND1 HIS A 48 -10.469 5.642 4.193 1.00 0.00 N ATOM 694 CD2 HIS A 48 -8.994 6.805 3.080 1.00 0.00 C ATOM 695 CE1 HIS A 48 -10.140 4.937 3.126 1.00 0.00 C ATOM 696 NE2 HIS A 48 -9.247 5.619 2.434 1.00 0.00 N ATOM 0 H HIS A 48 -9.806 9.455 2.678 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.310 9.957 5.473 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -9.130 7.688 6.024 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -10.863 7.724 5.768 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -11.141 5.355 4.905 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.310 7.577 2.759 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -10.535 3.967 2.864 1.00 0.00 H new ATOM 705 N TRP A 49 -7.832 10.295 5.788 1.00 0.00 N ATOM 706 CA TRP A 49 -6.446 10.746 5.849 1.00 0.00 C ATOM 707 C TRP A 49 -5.489 9.561 5.927 1.00 0.00 C ATOM 708 O TRP A 49 -5.208 9.046 7.010 1.00 0.00 O ATOM 709 CB TRP A 49 -6.240 11.667 7.056 1.00 0.00 C ATOM 710 CG TRP A 49 -5.916 13.080 6.678 1.00 0.00 C ATOM 711 CD1 TRP A 49 -6.768 13.998 6.133 1.00 0.00 C ATOM 712 CD2 TRP A 49 -4.652 13.739 6.817 1.00 0.00 C ATOM 713 NE1 TRP A 49 -6.111 15.186 5.925 1.00 0.00 N ATOM 714 CE2 TRP A 49 -4.813 15.052 6.336 1.00 0.00 C ATOM 715 CE3 TRP A 49 -3.401 13.348 7.302 1.00 0.00 C ATOM 716 CZ2 TRP A 49 -3.770 15.974 6.325 1.00 0.00 C ATOM 717 CZ3 TRP A 49 -2.366 14.264 7.290 1.00 0.00 C ATOM 718 CH2 TRP A 49 -2.557 15.565 6.806 1.00 0.00 C ATOM 0 H TRP A 49 -8.366 10.458 6.642 1.00 0.00 H new ATOM 0 HA TRP A 49 -6.231 11.301 4.936 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -7.143 11.660 7.667 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -5.434 11.270 7.673 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -7.807 13.816 5.900 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -6.524 16.030 5.529 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -3.246 12.348 7.679 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -3.914 16.977 5.950 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -1.394 13.972 7.660 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -1.729 16.259 6.813 1.00 0.00 H new ATOM 729 N HIS A 50 -4.988 9.134 4.772 1.00 0.00 N ATOM 730 CA HIS A 50 -4.058 8.006 4.709 1.00 0.00 C ATOM 731 C HIS A 50 -2.860 8.232 5.627 1.00 0.00 C ATOM 732 O HIS A 50 -2.805 9.219 6.361 1.00 0.00 O ATOM 733 CB HIS A 50 -3.577 7.763 3.271 1.00 0.00 C ATOM 734 CG HIS A 50 -3.609 8.981 2.397 1.00 0.00 C ATOM 735 ND1 HIS A 50 -4.123 9.168 1.158 1.00 0.00 N flip ATOM 736 CD2 HIS A 50 -3.076 10.195 2.775 1.00 0.00 C flip ATOM 737 CE1 HIS A 50 -3.892 10.477 0.818 1.00 0.00 C flip ATOM 738 NE2 HIS A 50 -3.261 11.075 1.808 1.00 0.00 N flip ATOM 0 H HIS A 50 -5.208 9.550 3.867 1.00 0.00 H new ATOM 0 HA HIS A 50 -4.596 7.121 5.048 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -2.558 7.378 3.301 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -4.197 6.989 2.819 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -4.593 8.467 0.585 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.584 10.395 3.715 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.181 10.943 -0.112 1.00 0.00 H new ATOM 747 N ARG A 51 -1.907 7.305 5.588 1.00 0.00 N ATOM 748 CA ARG A 51 -0.716 7.397 6.424 1.00 0.00 C ATOM 749 C ARG A 51 0.199 8.529 5.972 1.00 0.00 C ATOM 750 O ARG A 51 -0.160 9.318 5.098 1.00 0.00 O ATOM 751 CB ARG A 51 0.048 6.069 6.407 1.00 0.00 C ATOM 752 CG ARG A 51 0.680 5.743 5.061 1.00 0.00 C ATOM 753 CD ARG A 51 2.186 5.943 5.085 1.00 0.00 C ATOM 754 NE ARG A 51 2.823 5.174 6.153 1.00 0.00 N ATOM 755 CZ ARG A 51 4.140 5.090 6.321 1.00 0.00 C ATOM 756 NH1 ARG A 51 4.964 5.724 5.497 1.00 0.00 N ATOM 757 NH2 ARG A 51 4.635 4.368 7.319 1.00 0.00 N ATOM 0 H ARG A 51 -1.937 6.482 4.986 1.00 0.00 H new ATOM 0 HA ARG A 51 -1.042 7.613 7.441 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.829 6.100 7.167 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -0.634 5.264 6.683 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.454 4.711 4.793 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.241 6.376 4.290 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.607 5.646 4.124 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.409 7.002 5.218 1.00 0.00 H new ATOM 0 HE ARG A 51 2.222 4.673 6.808 1.00 0.00 H new ATOM 0 HH11 ARG A 51 4.589 6.280 4.729 1.00 0.00 H new ATOM 0 HH12 ARG A 51 5.973 5.655 5.632 1.00 0.00 H new ATOM 0 HH21 ARG A 51 4.006 3.879 7.956 1.00 0.00 H new ATOM 0 HH22 ARG A 51 5.645 4.302 7.449 1.00 0.00 H new ATOM 771 N ARG A 52 1.384 8.599 6.576 1.00 0.00 N ATOM 772 CA ARG A 52 2.359 9.632 6.243 1.00 0.00 C ATOM 773 C ARG A 52 2.598 9.687 4.740 1.00 0.00 C ATOM 774 O ARG A 52 3.452 8.979 4.206 1.00 0.00 O ATOM 775 CB ARG A 52 3.680 9.370 6.970 1.00 0.00 C ATOM 776 CG ARG A 52 3.768 10.042 8.331 1.00 0.00 C ATOM 777 CD ARG A 52 3.407 9.081 9.452 1.00 0.00 C ATOM 778 NE ARG A 52 4.487 8.141 9.737 1.00 0.00 N ATOM 779 CZ ARG A 52 5.650 8.491 10.285 1.00 0.00 C ATOM 780 NH1 ARG A 52 5.884 9.756 10.610 1.00 0.00 N ATOM 781 NH2 ARG A 52 6.579 7.573 10.510 1.00 0.00 N ATOM 0 H ARG A 52 1.691 7.950 7.300 1.00 0.00 H new ATOM 0 HA ARG A 52 1.958 10.593 6.566 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.809 8.295 7.096 1.00 0.00 H new ATOM 0 HB3 ARG A 52 4.504 9.719 6.347 1.00 0.00 H new ATOM 0 HG2 ARG A 52 4.778 10.420 8.486 1.00 0.00 H new ATOM 0 HG3 ARG A 52 3.098 10.901 8.357 1.00 0.00 H new ATOM 0 HD2 ARG A 52 3.172 9.647 10.353 1.00 0.00 H new ATOM 0 HD3 ARG A 52 2.508 8.528 9.180 1.00 0.00 H new ATOM 0 HE ARG A 52 4.343 7.159 9.503 1.00 0.00 H new ATOM 0 HH11 ARG A 52 5.172 10.466 10.441 1.00 0.00 H new ATOM 0 HH12 ARG A 52 6.776 10.018 11.029 1.00 0.00 H new ATOM 0 HH21 ARG A 52 6.404 6.599 10.264 1.00 0.00 H new ATOM 0 HH22 ARG A 52 7.469 7.841 10.929 1.00 0.00 H new ATOM 795 N ILE A 53 1.825 10.528 4.061 1.00 0.00 N ATOM 796 CA ILE A 53 1.931 10.679 2.617 1.00 0.00 C ATOM 797 C ILE A 53 3.365 10.883 2.164 1.00 0.00 C ATOM 798 O ILE A 53 4.238 11.215 2.961 1.00 0.00 O ATOM 799 CB ILE A 53 1.084 11.859 2.110 1.00 0.00 C ATOM 800 CG1 ILE A 53 1.448 13.142 2.857 1.00 0.00 C ATOM 801 CG2 ILE A 53 -0.386 11.535 2.264 1.00 0.00 C ATOM 802 CD1 ILE A 53 1.173 14.403 2.067 1.00 0.00 C ATOM 0 H ILE A 53 1.114 11.119 4.493 1.00 0.00 H new ATOM 0 HA ILE A 53 1.556 9.748 2.192 1.00 0.00 H new ATOM 0 HB ILE A 53 1.294 12.022 1.053 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.888 13.180 3.791 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.505 13.112 3.120 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -0.983 12.373 1.904 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -0.625 10.644 1.684 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -0.611 11.355 3.315 1.00 0.00 H new ATOM 0 HD11 ILE A 53 1.456 15.273 2.660 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.754 14.388 1.145 1.00 0.00 H new ATOM 0 HD13 ILE A 53 0.111 14.457 1.826 1.00 0.00 H new ATOM 814 N PRO A 54 3.612 10.677 0.859 1.00 0.00 N ATOM 815 CA PRO A 54 4.937 10.829 0.240 1.00 0.00 C ATOM 816 C PRO A 54 5.549 12.210 0.475 1.00 0.00 C ATOM 817 O PRO A 54 5.800 12.962 -0.468 1.00 0.00 O ATOM 818 CB PRO A 54 4.644 10.627 -1.255 1.00 0.00 C ATOM 819 CG PRO A 54 3.181 10.856 -1.381 1.00 0.00 C ATOM 820 CD PRO A 54 2.610 10.268 -0.140 1.00 0.00 C ATOM 0 HA PRO A 54 5.661 10.129 0.657 1.00 0.00 H new ATOM 0 HB2 PRO A 54 5.210 11.328 -1.869 1.00 0.00 H new ATOM 0 HB3 PRO A 54 4.918 9.624 -1.581 1.00 0.00 H new ATOM 0 HG2 PRO A 54 2.950 11.918 -1.461 1.00 0.00 H new ATOM 0 HG3 PRO A 54 2.778 10.374 -2.272 1.00 0.00 H new ATOM 0 HD2 PRO A 54 1.620 10.664 0.085 1.00 0.00 H new ATOM 0 HD3 PRO A 54 2.513 9.184 -0.205 1.00 0.00 H new ATOM 828 N LEU A 55 5.792 12.533 1.737 1.00 0.00 N ATOM 829 CA LEU A 55 6.376 13.816 2.104 1.00 0.00 C ATOM 830 C LEU A 55 7.237 13.679 3.356 1.00 0.00 C ATOM 831 O LEU A 55 8.282 14.318 3.478 1.00 0.00 O ATOM 832 CB LEU A 55 5.276 14.856 2.332 1.00 0.00 C ATOM 833 CG LEU A 55 5.761 16.204 2.874 1.00 0.00 C ATOM 834 CD1 LEU A 55 5.323 17.339 1.961 1.00 0.00 C ATOM 835 CD2 LEU A 55 5.247 16.428 4.289 1.00 0.00 C ATOM 0 H LEU A 55 5.593 11.921 2.528 1.00 0.00 H new ATOM 0 HA LEU A 55 7.011 14.149 1.283 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.757 15.026 1.389 1.00 0.00 H new ATOM 0 HB3 LEU A 55 4.545 14.443 3.028 1.00 0.00 H new ATOM 0 HG LEU A 55 6.851 16.189 2.902 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.678 18.288 2.364 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.742 17.188 0.966 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.235 17.356 1.898 1.00 0.00 H new ATOM 0 HD21 LEU A 55 5.602 17.391 4.657 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.157 16.420 4.286 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.613 15.634 4.939 1.00 0.00 H new ATOM 847 N TYR A 56 6.789 12.841 4.286 1.00 0.00 N ATOM 848 CA TYR A 56 7.514 12.615 5.529 1.00 0.00 C ATOM 849 C TYR A 56 8.513 11.475 5.371 1.00 0.00 C ATOM 850 O TYR A 56 9.650 11.568 5.834 1.00 0.00 O ATOM 851 CB TYR A 56 6.543 12.302 6.672 1.00 0.00 C ATOM 852 CG TYR A 56 5.199 12.980 6.533 1.00 0.00 C ATOM 853 CD1 TYR A 56 4.191 12.406 5.772 1.00 0.00 C ATOM 854 CD2 TYR A 56 4.940 14.194 7.158 1.00 0.00 C ATOM 855 CE1 TYR A 56 2.965 13.019 5.637 1.00 0.00 C ATOM 856 CE2 TYR A 56 3.712 14.815 7.026 1.00 0.00 C ATOM 857 CZ TYR A 56 2.729 14.224 6.264 1.00 0.00 C ATOM 858 OH TYR A 56 1.505 14.838 6.129 1.00 0.00 O ATOM 0 H TYR A 56 5.925 12.306 4.200 1.00 0.00 H new ATOM 0 HA TYR A 56 8.059 13.528 5.771 1.00 0.00 H new ATOM 0 HB2 TYR A 56 6.392 11.224 6.723 1.00 0.00 H new ATOM 0 HB3 TYR A 56 6.997 12.605 7.615 1.00 0.00 H new ATOM 0 HD1 TYR A 56 4.371 11.463 5.277 1.00 0.00 H new ATOM 0 HD2 TYR A 56 5.710 14.659 7.756 1.00 0.00 H new ATOM 0 HE1 TYR A 56 2.191 12.557 5.042 1.00 0.00 H new ATOM 0 HE2 TYR A 56 3.525 15.758 7.518 1.00 0.00 H new ATOM 0 HH TYR A 56 1.503 15.678 6.634 1.00 0.00 H new ATOM 868 N TYR A 57 8.088 10.400 4.710 1.00 0.00 N ATOM 869 CA TYR A 57 8.963 9.253 4.495 1.00 0.00 C ATOM 870 C TYR A 57 9.749 9.408 3.194 1.00 0.00 C ATOM 871 O TYR A 57 9.311 10.098 2.275 1.00 0.00 O ATOM 872 CB TYR A 57 8.157 7.949 4.490 1.00 0.00 C ATOM 873 CG TYR A 57 7.259 7.777 3.286 1.00 0.00 C ATOM 874 CD1 TYR A 57 5.999 8.357 3.246 1.00 0.00 C ATOM 875 CD2 TYR A 57 7.670 7.023 2.195 1.00 0.00 C ATOM 876 CE1 TYR A 57 5.174 8.191 2.150 1.00 0.00 C ATOM 877 CE2 TYR A 57 6.851 6.854 1.094 1.00 0.00 C ATOM 878 CZ TYR A 57 5.604 7.441 1.078 1.00 0.00 C ATOM 879 OH TYR A 57 4.784 7.274 -0.015 1.00 0.00 O ATOM 0 H TYR A 57 7.152 10.301 4.318 1.00 0.00 H new ATOM 0 HA TYR A 57 9.675 9.210 5.319 1.00 0.00 H new ATOM 0 HB2 TYR A 57 8.849 7.108 4.536 1.00 0.00 H new ATOM 0 HB3 TYR A 57 7.547 7.909 5.392 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.658 8.947 4.084 1.00 0.00 H new ATOM 0 HD2 TYR A 57 8.646 6.561 2.207 1.00 0.00 H new ATOM 0 HE1 TYR A 57 4.195 8.648 2.134 1.00 0.00 H new ATOM 0 HE2 TYR A 57 7.186 6.266 0.252 1.00 0.00 H new ATOM 0 HH TYR A 57 5.238 6.719 -0.683 1.00 0.00 H new ATOM 889 N PRO A 58 10.934 8.776 3.106 1.00 0.00 N ATOM 890 CA PRO A 58 11.794 8.858 1.916 1.00 0.00 C ATOM 891 C PRO A 58 11.207 8.146 0.699 1.00 0.00 C ATOM 892 O PRO A 58 11.834 7.248 0.137 1.00 0.00 O ATOM 893 CB PRO A 58 13.088 8.174 2.365 1.00 0.00 C ATOM 894 CG PRO A 58 12.672 7.257 3.461 1.00 0.00 C ATOM 895 CD PRO A 58 11.537 7.946 4.165 1.00 0.00 C ATOM 0 HA PRO A 58 11.926 9.890 1.590 1.00 0.00 H new ATOM 0 HB2 PRO A 58 13.551 7.626 1.545 1.00 0.00 H new ATOM 0 HB3 PRO A 58 13.820 8.902 2.715 1.00 0.00 H new ATOM 0 HG2 PRO A 58 12.357 6.292 3.064 1.00 0.00 H new ATOM 0 HG3 PRO A 58 13.498 7.066 4.146 1.00 0.00 H new ATOM 0 HD2 PRO A 58 10.822 7.230 4.571 1.00 0.00 H new ATOM 0 HD3 PRO A 58 11.890 8.552 4.999 1.00 0.00 H new ATOM 903 N ASN A 59 10.006 8.568 0.292 1.00 0.00 N ATOM 904 CA ASN A 59 9.310 7.998 -0.869 1.00 0.00 C ATOM 905 C ASN A 59 9.811 6.597 -1.224 1.00 0.00 C ATOM 906 O ASN A 59 10.426 6.392 -2.271 1.00 0.00 O ATOM 907 CB ASN A 59 9.465 8.926 -2.075 1.00 0.00 C ATOM 908 CG ASN A 59 8.582 10.156 -1.975 1.00 0.00 C ATOM 909 OD1 ASN A 59 7.628 10.312 -2.738 1.00 0.00 O ATOM 910 ND2 ASN A 59 8.898 11.037 -1.032 1.00 0.00 N ATOM 0 H ASN A 59 9.488 9.314 0.757 1.00 0.00 H new ATOM 0 HA ASN A 59 8.258 7.906 -0.601 1.00 0.00 H new ATOM 0 HB2 ASN A 59 10.507 9.236 -2.160 1.00 0.00 H new ATOM 0 HB3 ASN A 59 9.220 8.379 -2.985 1.00 0.00 H new ATOM 0 HD21 ASN A 59 8.341 11.884 -0.918 1.00 0.00 H new ATOM 0 HD22 ASN A 59 9.698 10.866 -0.422 1.00 0.00 H new ATOM 917 N ALA A 60 9.544 5.635 -0.346 1.00 0.00 N ATOM 918 CA ALA A 60 9.964 4.254 -0.563 1.00 0.00 C ATOM 919 C ALA A 60 9.554 3.761 -1.947 1.00 0.00 C ATOM 920 O ALA A 60 10.210 2.897 -2.530 1.00 0.00 O ATOM 921 CB ALA A 60 9.379 3.351 0.512 1.00 0.00 C ATOM 0 H ALA A 60 9.037 5.787 0.526 1.00 0.00 H new ATOM 0 HA ALA A 60 11.052 4.220 -0.503 1.00 0.00 H new ATOM 0 HB1 ALA A 60 9.700 2.324 0.339 1.00 0.00 H new ATOM 0 HB2 ALA A 60 9.727 3.679 1.492 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.291 3.402 0.477 1.00 0.00 H new ATOM 927 N GLY A 61 8.464 4.315 -2.470 1.00 0.00 N ATOM 928 CA GLY A 61 7.984 3.919 -3.780 1.00 0.00 C ATOM 929 C GLY A 61 6.639 3.227 -3.721 1.00 0.00 C ATOM 930 O GLY A 61 6.422 2.218 -4.391 1.00 0.00 O ATOM 0 H GLY A 61 7.905 5.032 -2.008 1.00 0.00 H new ATOM 0 HA2 GLY A 61 7.908 4.800 -4.417 1.00 0.00 H new ATOM 0 HA3 GLY A 61 8.712 3.253 -4.244 1.00 0.00 H new ATOM 934 N LEU A 62 5.731 3.773 -2.918 1.00 0.00 N ATOM 935 CA LEU A 62 4.397 3.203 -2.774 1.00 0.00 C ATOM 936 C LEU A 62 3.703 3.108 -4.129 1.00 0.00 C ATOM 937 O LEU A 62 3.782 4.028 -4.944 1.00 0.00 O ATOM 938 CB LEU A 62 3.563 4.054 -1.812 1.00 0.00 C ATOM 939 CG LEU A 62 3.616 3.622 -0.342 1.00 0.00 C ATOM 940 CD1 LEU A 62 5.050 3.342 0.086 1.00 0.00 C ATOM 941 CD2 LEU A 62 2.990 4.686 0.549 1.00 0.00 C ATOM 0 H LEU A 62 5.895 4.609 -2.357 1.00 0.00 H new ATOM 0 HA LEU A 62 4.493 2.197 -2.366 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.900 5.088 -1.882 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.524 4.034 -2.142 1.00 0.00 H new ATOM 0 HG LEU A 62 3.043 2.701 -0.235 1.00 0.00 H new ATOM 0 HD11 LEU A 62 5.064 3.037 1.132 1.00 0.00 H new ATOM 0 HD12 LEU A 62 5.464 2.544 -0.530 1.00 0.00 H new ATOM 0 HD13 LEU A 62 5.649 4.244 -0.037 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.036 4.363 1.589 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.536 5.623 0.435 1.00 0.00 H new ATOM 0 HD23 LEU A 62 1.949 4.835 0.261 1.00 0.00 H new ATOM 953 N THR A 63 3.033 1.986 -4.369 1.00 0.00 N ATOM 954 CA THR A 63 2.336 1.769 -5.632 1.00 0.00 C ATOM 955 C THR A 63 0.902 2.291 -5.574 1.00 0.00 C ATOM 956 O THR A 63 -0.055 1.541 -5.774 1.00 0.00 O ATOM 957 CB THR A 63 2.348 0.282 -5.991 1.00 0.00 C ATOM 958 OG1 THR A 63 2.473 -0.515 -4.826 1.00 0.00 O ATOM 959 CG2 THR A 63 3.473 -0.097 -6.930 1.00 0.00 C ATOM 0 H THR A 63 2.958 1.214 -3.707 1.00 0.00 H new ATOM 0 HA THR A 63 2.861 2.327 -6.407 1.00 0.00 H new ATOM 0 HB THR A 63 1.399 0.098 -6.494 1.00 0.00 H new ATOM 0 HG1 THR A 63 2.397 -1.462 -5.068 1.00 0.00 H new ATOM 0 HG21 THR A 63 3.424 -1.165 -7.144 1.00 0.00 H new ATOM 0 HG22 THR A 63 3.376 0.464 -7.859 1.00 0.00 H new ATOM 0 HG23 THR A 63 4.430 0.136 -6.464 1.00 0.00 H new ATOM 967 N ARG A 64 0.762 3.587 -5.310 1.00 0.00 N ATOM 968 CA ARG A 64 -0.548 4.226 -5.239 1.00 0.00 C ATOM 969 C ARG A 64 -1.478 3.512 -4.251 1.00 0.00 C ATOM 970 O ARG A 64 -1.378 3.716 -3.042 1.00 0.00 O ATOM 971 CB ARG A 64 -1.180 4.288 -6.632 1.00 0.00 C ATOM 972 CG ARG A 64 -0.479 5.251 -7.575 1.00 0.00 C ATOM 973 CD ARG A 64 -1.091 5.213 -8.967 1.00 0.00 C ATOM 974 NE ARG A 64 -0.584 6.290 -9.815 1.00 0.00 N ATOM 975 CZ ARG A 64 -0.673 6.289 -11.144 1.00 0.00 C ATOM 976 NH1 ARG A 64 -1.242 5.273 -11.778 1.00 0.00 N ATOM 977 NH2 ARG A 64 -0.187 7.309 -11.839 1.00 0.00 N ATOM 0 H ARG A 64 1.545 4.218 -5.141 1.00 0.00 H new ATOM 0 HA ARG A 64 -0.405 5.241 -4.869 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -1.170 3.290 -7.071 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -2.225 4.583 -6.535 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -0.542 6.263 -7.176 1.00 0.00 H new ATOM 0 HG3 ARG A 64 0.579 4.998 -7.635 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -0.874 4.252 -9.433 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -2.175 5.292 -8.889 1.00 0.00 H new ATOM 0 HE ARG A 64 -0.137 7.088 -9.363 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -1.615 4.486 -11.248 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -1.307 5.279 -12.796 1.00 0.00 H new ATOM 0 HH21 ARG A 64 0.254 8.092 -11.356 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -0.254 7.311 -12.857 1.00 0.00 H new ATOM 991 N ASN A 65 -2.393 2.688 -4.762 1.00 0.00 N ATOM 992 CA ASN A 65 -3.340 1.975 -3.911 1.00 0.00 C ATOM 993 C ASN A 65 -3.118 0.471 -3.981 1.00 0.00 C ATOM 994 O ASN A 65 -4.073 -0.308 -4.012 1.00 0.00 O ATOM 995 CB ASN A 65 -4.774 2.299 -4.333 1.00 0.00 C ATOM 996 CG ASN A 65 -5.024 2.013 -5.800 1.00 0.00 C ATOM 997 OD1 ASN A 65 -4.729 2.840 -6.665 1.00 0.00 O ATOM 998 ND2 ASN A 65 -5.568 0.838 -6.091 1.00 0.00 N ATOM 0 H ASN A 65 -2.497 2.499 -5.759 1.00 0.00 H new ATOM 0 HA ASN A 65 -3.178 2.302 -2.884 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -5.468 1.715 -3.729 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -4.981 3.350 -4.130 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -5.757 0.590 -7.062 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -5.797 0.183 -5.344 1.00 0.00 H new ATOM 1005 N TYR A 66 -1.857 0.065 -4.016 1.00 0.00 N ATOM 1006 CA TYR A 66 -1.523 -1.348 -4.094 1.00 0.00 C ATOM 1007 C TYR A 66 -1.360 -1.966 -2.708 1.00 0.00 C ATOM 1008 O TYR A 66 -0.272 -1.926 -2.136 1.00 0.00 O ATOM 1009 CB TYR A 66 -0.244 -1.543 -4.909 1.00 0.00 C ATOM 1010 CG TYR A 66 -0.493 -2.061 -6.307 1.00 0.00 C ATOM 1011 CD1 TYR A 66 -0.663 -3.418 -6.547 1.00 0.00 C ATOM 1012 CD2 TYR A 66 -0.556 -1.191 -7.390 1.00 0.00 C ATOM 1013 CE1 TYR A 66 -0.890 -3.895 -7.823 1.00 0.00 C ATOM 1014 CE2 TYR A 66 -0.784 -1.660 -8.669 1.00 0.00 C ATOM 1015 CZ TYR A 66 -0.950 -3.012 -8.882 1.00 0.00 C ATOM 1016 OH TYR A 66 -1.175 -3.484 -10.154 1.00 0.00 O ATOM 0 H TYR A 66 -1.052 0.691 -3.992 1.00 0.00 H new ATOM 0 HA TYR A 66 -2.349 -1.857 -4.590 1.00 0.00 H new ATOM 0 HB2 TYR A 66 0.286 -0.593 -4.971 1.00 0.00 H new ATOM 0 HB3 TYR A 66 0.410 -2.239 -4.383 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -0.617 -4.113 -5.721 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -0.425 -0.131 -7.228 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -1.020 -4.954 -7.991 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -0.832 -0.970 -9.499 1.00 0.00 H new ATOM 0 HH TYR A 66 -1.189 -2.733 -10.784 1.00 0.00 H new ATOM 1026 N CYS A 67 -2.443 -2.549 -2.176 1.00 0.00 N ATOM 1027 CA CYS A 67 -2.405 -3.193 -0.854 1.00 0.00 C ATOM 1028 C CYS A 67 -1.039 -3.823 -0.595 1.00 0.00 C ATOM 1029 O CYS A 67 -0.685 -4.836 -1.200 1.00 0.00 O ATOM 1030 CB CYS A 67 -3.492 -4.265 -0.748 1.00 0.00 C ATOM 1031 SG CYS A 67 -4.351 -4.307 0.862 1.00 0.00 S ATOM 0 H CYS A 67 -3.352 -2.588 -2.637 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.586 -2.424 -0.103 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -4.228 -4.099 -1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -3.043 -5.241 -0.933 1.00 0.00 H new ATOM 1036 N ARG A 68 -0.273 -3.206 0.293 1.00 0.00 N ATOM 1037 CA ARG A 68 1.062 -3.697 0.617 1.00 0.00 C ATOM 1038 C ARG A 68 1.401 -3.460 2.085 1.00 0.00 C ATOM 1039 O ARG A 68 0.553 -3.040 2.871 1.00 0.00 O ATOM 1040 CB ARG A 68 2.100 -3.011 -0.277 1.00 0.00 C ATOM 1041 CG ARG A 68 2.186 -1.508 -0.065 1.00 0.00 C ATOM 1042 CD ARG A 68 2.397 -0.767 -1.377 1.00 0.00 C ATOM 1043 NE ARG A 68 3.803 -0.749 -1.777 1.00 0.00 N ATOM 1044 CZ ARG A 68 4.340 -1.585 -2.664 1.00 0.00 C ATOM 1045 NH1 ARG A 68 3.599 -2.519 -3.248 1.00 0.00 N ATOM 1046 NH2 ARG A 68 5.628 -1.487 -2.968 1.00 0.00 N ATOM 0 H ARG A 68 -0.550 -2.367 0.802 1.00 0.00 H new ATOM 0 HA ARG A 68 1.080 -4.772 0.438 1.00 0.00 H new ATOM 0 HB2 ARG A 68 3.078 -3.453 -0.089 1.00 0.00 H new ATOM 0 HB3 ARG A 68 1.856 -3.209 -1.321 1.00 0.00 H new ATOM 0 HG2 ARG A 68 1.271 -1.154 0.410 1.00 0.00 H new ATOM 0 HG3 ARG A 68 3.006 -1.283 0.616 1.00 0.00 H new ATOM 0 HD2 ARG A 68 1.804 -1.240 -2.160 1.00 0.00 H new ATOM 0 HD3 ARG A 68 2.036 0.256 -1.277 1.00 0.00 H new ATOM 0 HE ARG A 68 4.412 -0.051 -1.349 1.00 0.00 H new ATOM 0 HH11 ARG A 68 2.609 -2.601 -3.019 1.00 0.00 H new ATOM 0 HH12 ARG A 68 4.020 -3.154 -3.926 1.00 0.00 H new ATOM 0 HH21 ARG A 68 6.204 -0.773 -2.523 1.00 0.00 H new ATOM 0 HH22 ARG A 68 6.042 -2.126 -3.647 1.00 0.00 H new ATOM 1060 N ASN A 69 2.651 -3.738 2.445 1.00 0.00 N ATOM 1061 CA ASN A 69 3.114 -3.564 3.817 1.00 0.00 C ATOM 1062 C ASN A 69 4.178 -2.470 3.895 1.00 0.00 C ATOM 1063 O ASN A 69 5.229 -2.575 3.263 1.00 0.00 O ATOM 1064 CB ASN A 69 3.684 -4.880 4.347 1.00 0.00 C ATOM 1065 CG ASN A 69 3.377 -5.099 5.815 1.00 0.00 C ATOM 1066 OD1 ASN A 69 2.487 -4.461 6.379 1.00 0.00 O ATOM 1067 ND2 ASN A 69 4.116 -6.007 6.445 1.00 0.00 N ATOM 0 H ASN A 69 3.363 -4.086 1.803 1.00 0.00 H new ATOM 0 HA ASN A 69 2.264 -3.265 4.431 1.00 0.00 H new ATOM 0 HB2 ASN A 69 3.276 -5.708 3.767 1.00 0.00 H new ATOM 0 HB3 ASN A 69 4.764 -4.889 4.200 1.00 0.00 H new ATOM 0 HD21 ASN A 69 3.956 -6.198 7.434 1.00 0.00 H new ATOM 0 HD22 ASN A 69 4.843 -6.513 5.939 1.00 0.00 H new ATOM 1074 N PRO A 70 3.926 -1.402 4.674 1.00 0.00 N ATOM 1075 CA PRO A 70 4.878 -0.297 4.822 1.00 0.00 C ATOM 1076 C PRO A 70 6.121 -0.704 5.607 1.00 0.00 C ATOM 1077 O PRO A 70 7.192 -0.120 5.437 1.00 0.00 O ATOM 1078 CB PRO A 70 4.084 0.761 5.590 1.00 0.00 C ATOM 1079 CG PRO A 70 3.052 -0.009 6.337 1.00 0.00 C ATOM 1080 CD PRO A 70 2.703 -1.186 5.469 1.00 0.00 C ATOM 0 HA PRO A 70 5.250 0.049 3.858 1.00 0.00 H new ATOM 0 HB2 PRO A 70 4.726 1.323 6.268 1.00 0.00 H new ATOM 0 HB3 PRO A 70 3.627 1.482 4.912 1.00 0.00 H new ATOM 0 HG2 PRO A 70 3.434 -0.337 7.304 1.00 0.00 H new ATOM 0 HG3 PRO A 70 2.173 0.605 6.533 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.451 -2.063 6.065 1.00 0.00 H new ATOM 0 HD3 PRO A 70 1.843 -0.975 4.833 1.00 0.00 H new ATOM 1088 N ASP A 71 5.976 -1.710 6.465 1.00 0.00 N ATOM 1089 CA ASP A 71 7.092 -2.192 7.271 1.00 0.00 C ATOM 1090 C ASP A 71 7.109 -3.725 7.323 1.00 0.00 C ATOM 1091 O ASP A 71 7.553 -4.372 6.374 1.00 0.00 O ATOM 1092 CB ASP A 71 7.023 -1.591 8.681 1.00 0.00 C ATOM 1093 CG ASP A 71 8.117 -2.114 9.592 1.00 0.00 C ATOM 1094 OD1 ASP A 71 9.301 -1.809 9.332 1.00 0.00 O ATOM 1095 OD2 ASP A 71 7.791 -2.827 10.563 1.00 0.00 O ATOM 0 H ASP A 71 5.098 -2.206 6.619 1.00 0.00 H new ATOM 0 HA ASP A 71 8.023 -1.869 6.805 1.00 0.00 H new ATOM 0 HB2 ASP A 71 7.099 -0.506 8.614 1.00 0.00 H new ATOM 0 HB3 ASP A 71 6.051 -1.815 9.120 1.00 0.00 H new ATOM 1100 N ALA A 72 6.631 -4.306 8.423 1.00 0.00 N ATOM 1101 CA ALA A 72 6.605 -5.756 8.568 1.00 0.00 C ATOM 1102 C ALA A 72 5.615 -6.188 9.646 1.00 0.00 C ATOM 1103 O ALA A 72 5.604 -5.639 10.747 1.00 0.00 O ATOM 1104 CB ALA A 72 7.997 -6.279 8.890 1.00 0.00 C ATOM 0 H ALA A 72 6.258 -3.794 9.223 1.00 0.00 H new ATOM 0 HA ALA A 72 6.276 -6.182 7.620 1.00 0.00 H new ATOM 0 HB1 ALA A 72 7.963 -7.363 8.996 1.00 0.00 H new ATOM 0 HB2 ALA A 72 8.681 -6.014 8.083 1.00 0.00 H new ATOM 0 HB3 ALA A 72 8.346 -5.835 9.822 1.00 0.00 H new ATOM 1110 N GLU A 73 4.786 -7.179 9.322 1.00 0.00 N ATOM 1111 CA GLU A 73 3.793 -7.693 10.262 1.00 0.00 C ATOM 1112 C GLU A 73 2.868 -8.696 9.576 1.00 0.00 C ATOM 1113 O GLU A 73 1.830 -8.321 9.032 1.00 0.00 O ATOM 1114 CB GLU A 73 2.966 -6.548 10.859 1.00 0.00 C ATOM 1115 CG GLU A 73 2.947 -6.538 12.379 1.00 0.00 C ATOM 1116 CD GLU A 73 4.337 -6.579 12.983 1.00 0.00 C ATOM 1117 OE1 GLU A 73 4.928 -5.498 13.186 1.00 0.00 O ATOM 1118 OE2 GLU A 73 4.834 -7.692 13.253 1.00 0.00 O ATOM 0 H GLU A 73 4.783 -7.642 8.413 1.00 0.00 H new ATOM 0 HA GLU A 73 4.326 -8.199 11.067 1.00 0.00 H new ATOM 0 HB2 GLU A 73 3.366 -5.598 10.503 1.00 0.00 H new ATOM 0 HB3 GLU A 73 1.942 -6.621 10.492 1.00 0.00 H new ATOM 0 HG2 GLU A 73 2.431 -5.643 12.726 1.00 0.00 H new ATOM 0 HG3 GLU A 73 2.375 -7.394 12.737 1.00 0.00 H new ATOM 1125 N ILE A 74 3.256 -9.970 9.607 1.00 0.00 N ATOM 1126 CA ILE A 74 2.473 -11.045 8.990 1.00 0.00 C ATOM 1127 C ILE A 74 1.925 -10.632 7.620 1.00 0.00 C ATOM 1128 O ILE A 74 2.598 -10.801 6.604 1.00 0.00 O ATOM 1129 CB ILE A 74 1.309 -11.516 9.896 1.00 0.00 C ATOM 1130 CG1 ILE A 74 0.857 -10.396 10.844 1.00 0.00 C ATOM 1131 CG2 ILE A 74 1.728 -12.752 10.681 1.00 0.00 C ATOM 1132 CD1 ILE A 74 -0.172 -10.838 11.866 1.00 0.00 C ATOM 0 H ILE A 74 4.115 -10.287 10.056 1.00 0.00 H new ATOM 0 HA ILE A 74 3.161 -11.880 8.856 1.00 0.00 H new ATOM 0 HB ILE A 74 0.461 -11.773 9.262 1.00 0.00 H new ATOM 0 HG12 ILE A 74 1.728 -10.001 11.367 1.00 0.00 H new ATOM 0 HG13 ILE A 74 0.442 -9.579 10.254 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.904 -13.077 11.316 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.989 -13.552 9.988 1.00 0.00 H new ATOM 0 HG23 ILE A 74 2.592 -12.513 11.302 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -0.442 -9.993 12.499 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -1.061 -11.205 11.352 1.00 0.00 H new ATOM 0 HD13 ILE A 74 0.246 -11.634 12.482 1.00 0.00 H new ATOM 1144 N ARG A 75 0.711 -10.084 7.595 1.00 0.00 N ATOM 1145 CA ARG A 75 0.102 -9.647 6.348 1.00 0.00 C ATOM 1146 C ARG A 75 0.061 -8.124 6.280 1.00 0.00 C ATOM 1147 O ARG A 75 0.029 -7.449 7.308 1.00 0.00 O ATOM 1148 CB ARG A 75 -1.309 -10.235 6.197 1.00 0.00 C ATOM 1149 CG ARG A 75 -2.377 -9.527 7.023 1.00 0.00 C ATOM 1150 CD ARG A 75 -2.266 -9.874 8.498 1.00 0.00 C ATOM 1151 NE ARG A 75 -3.539 -10.334 9.050 1.00 0.00 N ATOM 1152 CZ ARG A 75 -3.833 -10.323 10.348 1.00 0.00 C ATOM 1153 NH1 ARG A 75 -2.954 -9.869 11.233 1.00 0.00 N ATOM 1154 NH2 ARG A 75 -5.012 -10.765 10.763 1.00 0.00 N ATOM 0 H ARG A 75 0.135 -9.934 8.423 1.00 0.00 H new ATOM 0 HA ARG A 75 0.712 -10.012 5.522 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -1.595 -10.197 5.146 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -1.284 -11.287 6.482 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -2.282 -8.449 6.894 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -3.365 -9.806 6.657 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -1.512 -10.649 8.632 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -1.926 -8.999 9.052 1.00 0.00 H new ATOM 0 HE ARG A 75 -4.244 -10.684 8.402 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -2.046 -9.525 10.920 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -3.187 -9.864 12.226 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -5.693 -11.113 10.088 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -5.238 -10.757 11.758 1.00 0.00 H new ATOM 1168 N PRO A 76 0.071 -7.561 5.063 1.00 0.00 N ATOM 1169 CA PRO A 76 0.042 -6.110 4.864 1.00 0.00 C ATOM 1170 C PRO A 76 -1.230 -5.468 5.409 1.00 0.00 C ATOM 1171 O PRO A 76 -2.220 -6.150 5.678 1.00 0.00 O ATOM 1172 CB PRO A 76 0.114 -5.948 3.342 1.00 0.00 C ATOM 1173 CG PRO A 76 -0.316 -7.263 2.788 1.00 0.00 C ATOM 1174 CD PRO A 76 0.115 -8.294 3.787 1.00 0.00 C ATOM 0 HA PRO A 76 0.856 -5.617 5.395 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -0.538 -5.144 3.000 1.00 0.00 H new ATOM 0 HB3 PRO A 76 1.125 -5.697 3.020 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -1.396 -7.290 2.641 1.00 0.00 H new ATOM 0 HG3 PRO A 76 0.143 -7.446 1.816 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -0.554 -9.154 3.793 1.00 0.00 H new ATOM 0 HD3 PRO A 76 1.115 -8.670 3.572 1.00 0.00 H new ATOM 1182 N TRP A 77 -1.191 -4.149 5.574 1.00 0.00 N ATOM 1183 CA TRP A 77 -2.334 -3.399 6.089 1.00 0.00 C ATOM 1184 C TRP A 77 -2.520 -2.108 5.312 1.00 0.00 C ATOM 1185 O TRP A 77 -1.696 -1.196 5.390 1.00 0.00 O ATOM 1186 CB TRP A 77 -2.166 -3.098 7.584 1.00 0.00 C ATOM 1187 CG TRP A 77 -0.805 -3.421 8.127 1.00 0.00 C ATOM 1188 CD1 TRP A 77 -0.289 -4.665 8.362 1.00 0.00 C ATOM 1189 CD2 TRP A 77 0.212 -2.488 8.505 1.00 0.00 C ATOM 1190 NE1 TRP A 77 0.987 -4.559 8.861 1.00 0.00 N ATOM 1191 CE2 TRP A 77 1.317 -3.234 8.958 1.00 0.00 C ATOM 1192 CE3 TRP A 77 0.298 -1.092 8.504 1.00 0.00 C ATOM 1193 CZ2 TRP A 77 2.491 -2.631 9.405 1.00 0.00 C ATOM 1194 CZ3 TRP A 77 1.463 -0.495 8.948 1.00 0.00 C ATOM 1195 CH2 TRP A 77 2.545 -1.264 9.393 1.00 0.00 C ATOM 0 H TRP A 77 -0.376 -3.575 5.358 1.00 0.00 H new ATOM 0 HA TRP A 77 -3.224 -4.016 5.962 1.00 0.00 H new ATOM 0 HB2 TRP A 77 -2.372 -2.042 7.756 1.00 0.00 H new ATOM 0 HB3 TRP A 77 -2.912 -3.663 8.143 1.00 0.00 H new ATOM 0 HD1 TRP A 77 -0.808 -5.595 8.182 1.00 0.00 H new ATOM 0 HE1 TRP A 77 1.590 -5.341 9.117 1.00 0.00 H new ATOM 0 HE3 TRP A 77 -0.532 -0.491 8.162 1.00 0.00 H new ATOM 0 HZ2 TRP A 77 3.328 -3.221 9.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 77 1.540 0.582 8.952 1.00 0.00 H new ATOM 0 HH2 TRP A 77 3.441 -0.768 9.734 1.00 0.00 H new ATOM 1206 N CYS A 78 -3.609 -2.042 4.559 1.00 0.00 N ATOM 1207 CA CYS A 78 -3.909 -0.869 3.761 1.00 0.00 C ATOM 1208 C CYS A 78 -5.346 -0.417 3.983 1.00 0.00 C ATOM 1209 O CYS A 78 -6.083 -1.015 4.764 1.00 0.00 O ATOM 1210 CB CYS A 78 -3.661 -1.167 2.287 1.00 0.00 C ATOM 1211 SG CYS A 78 -2.148 -0.403 1.625 1.00 0.00 S ATOM 0 H CYS A 78 -4.298 -2.790 4.486 1.00 0.00 H new ATOM 0 HA CYS A 78 -3.251 -0.058 4.072 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -3.601 -2.247 2.150 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -4.516 -0.819 1.707 1.00 0.00 H new ATOM 1216 N TYR A 79 -5.730 0.658 3.306 1.00 0.00 N ATOM 1217 CA TYR A 79 -7.069 1.207 3.444 1.00 0.00 C ATOM 1218 C TYR A 79 -8.038 0.604 2.427 1.00 0.00 C ATOM 1219 O TYR A 79 -7.735 -0.404 1.789 1.00 0.00 O ATOM 1220 CB TYR A 79 -7.012 2.731 3.319 1.00 0.00 C ATOM 1221 CG TYR A 79 -6.431 3.414 4.542 1.00 0.00 C ATOM 1222 CD1 TYR A 79 -5.640 2.716 5.459 1.00 0.00 C ATOM 1223 CD2 TYR A 79 -6.673 4.761 4.784 1.00 0.00 C ATOM 1224 CE1 TYR A 79 -5.117 3.347 6.571 1.00 0.00 C ATOM 1225 CE2 TYR A 79 -6.150 5.394 5.894 1.00 0.00 C ATOM 1226 CZ TYR A 79 -5.373 4.684 6.785 1.00 0.00 C ATOM 1227 OH TYR A 79 -4.852 5.313 7.892 1.00 0.00 O ATOM 0 H TYR A 79 -5.131 1.166 2.656 1.00 0.00 H new ATOM 0 HA TYR A 79 -7.449 0.945 4.431 1.00 0.00 H new ATOM 0 HB2 TYR A 79 -6.414 2.995 2.446 1.00 0.00 H new ATOM 0 HB3 TYR A 79 -8.018 3.112 3.143 1.00 0.00 H new ATOM 0 HD1 TYR A 79 -5.435 1.668 5.296 1.00 0.00 H new ATOM 0 HD2 TYR A 79 -7.281 5.323 4.091 1.00 0.00 H new ATOM 0 HE1 TYR A 79 -4.509 2.794 7.271 1.00 0.00 H new ATOM 0 HE2 TYR A 79 -6.349 6.442 6.064 1.00 0.00 H new ATOM 0 HH TYR A 79 -5.126 6.254 7.893 1.00 0.00 H new ATOM 1237 N THR A 80 -9.211 1.220 2.296 1.00 0.00 N ATOM 1238 CA THR A 80 -10.238 0.746 1.378 1.00 0.00 C ATOM 1239 C THR A 80 -10.780 1.896 0.536 1.00 0.00 C ATOM 1240 O THR A 80 -10.535 3.065 0.831 1.00 0.00 O ATOM 1241 CB THR A 80 -11.382 0.106 2.164 1.00 0.00 C ATOM 1242 OG1 THR A 80 -11.865 0.991 3.156 1.00 0.00 O ATOM 1243 CG2 THR A 80 -10.989 -1.184 2.852 1.00 0.00 C ATOM 0 H THR A 80 -9.473 2.055 2.820 1.00 0.00 H new ATOM 0 HA THR A 80 -9.791 0.006 0.714 1.00 0.00 H new ATOM 0 HB THR A 80 -12.151 -0.116 1.424 1.00 0.00 H new ATOM 0 HG1 THR A 80 -12.584 1.542 2.781 1.00 0.00 H new ATOM 0 HG21 THR A 80 -11.847 -1.585 3.391 1.00 0.00 H new ATOM 0 HG22 THR A 80 -10.658 -1.908 2.107 1.00 0.00 H new ATOM 0 HG23 THR A 80 -10.178 -0.990 3.554 1.00 0.00 H new ATOM 1251 N MET A 81 -11.528 1.554 -0.505 1.00 0.00 N ATOM 1252 CA MET A 81 -12.121 2.556 -1.382 1.00 0.00 C ATOM 1253 C MET A 81 -13.541 2.893 -0.929 1.00 0.00 C ATOM 1254 O MET A 81 -14.370 3.338 -1.722 1.00 0.00 O ATOM 1255 CB MET A 81 -12.127 2.054 -2.832 1.00 0.00 C ATOM 1256 CG MET A 81 -12.677 3.053 -3.842 1.00 0.00 C ATOM 1257 SD MET A 81 -12.072 4.734 -3.583 1.00 0.00 S ATOM 1258 CE MET A 81 -10.317 4.511 -3.864 1.00 0.00 C ATOM 0 H MET A 81 -11.739 0.590 -0.763 1.00 0.00 H new ATOM 0 HA MET A 81 -11.519 3.463 -1.328 1.00 0.00 H new ATOM 0 HB2 MET A 81 -11.108 1.792 -3.117 1.00 0.00 H new ATOM 0 HB3 MET A 81 -12.718 1.140 -2.885 1.00 0.00 H new ATOM 0 HG2 MET A 81 -12.409 2.728 -4.847 1.00 0.00 H new ATOM 0 HG3 MET A 81 -13.766 3.053 -3.787 1.00 0.00 H new ATOM 0 HE1 MET A 81 -9.802 5.461 -3.722 1.00 0.00 H new ATOM 0 HE2 MET A 81 -9.926 3.778 -3.159 1.00 0.00 H new ATOM 0 HE3 MET A 81 -10.154 4.158 -4.882 1.00 0.00 H new ATOM 1268 N ASP A 82 -13.815 2.676 0.355 1.00 0.00 N ATOM 1269 CA ASP A 82 -15.129 2.954 0.920 1.00 0.00 C ATOM 1270 C ASP A 82 -15.004 3.851 2.152 1.00 0.00 C ATOM 1271 O ASP A 82 -14.140 3.634 2.999 1.00 0.00 O ATOM 1272 CB ASP A 82 -15.827 1.647 1.301 1.00 0.00 C ATOM 1273 CG ASP A 82 -17.313 1.834 1.541 1.00 0.00 C ATOM 1274 OD1 ASP A 82 -17.695 2.115 2.696 1.00 0.00 O ATOM 1275 OD2 ASP A 82 -18.093 1.701 0.575 1.00 0.00 O ATOM 0 H ASP A 82 -13.140 2.307 1.025 1.00 0.00 H new ATOM 0 HA ASP A 82 -15.724 3.471 0.167 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -15.679 0.915 0.507 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -15.365 1.240 2.200 1.00 0.00 H new ATOM 1280 N PRO A 83 -15.869 4.873 2.269 1.00 0.00 N ATOM 1281 CA PRO A 83 -15.844 5.798 3.405 1.00 0.00 C ATOM 1282 C PRO A 83 -16.518 5.216 4.645 1.00 0.00 C ATOM 1283 O PRO A 83 -17.389 5.845 5.245 1.00 0.00 O ATOM 1284 CB PRO A 83 -16.628 7.000 2.882 1.00 0.00 C ATOM 1285 CG PRO A 83 -17.599 6.424 1.910 1.00 0.00 C ATOM 1286 CD PRO A 83 -16.934 5.214 1.305 1.00 0.00 C ATOM 0 HA PRO A 83 -14.829 6.034 3.724 1.00 0.00 H new ATOM 0 HB2 PRO A 83 -17.140 7.522 3.691 1.00 0.00 H new ATOM 0 HB3 PRO A 83 -15.969 7.724 2.402 1.00 0.00 H new ATOM 0 HG2 PRO A 83 -18.528 6.147 2.408 1.00 0.00 H new ATOM 0 HG3 PRO A 83 -17.855 7.152 1.140 1.00 0.00 H new ATOM 0 HD2 PRO A 83 -17.638 4.392 1.181 1.00 0.00 H new ATOM 0 HD3 PRO A 83 -16.525 5.435 0.319 1.00 0.00 H new ATOM 1294 N SER A 84 -16.105 4.011 5.027 1.00 0.00 N ATOM 1295 CA SER A 84 -16.663 3.342 6.196 1.00 0.00 C ATOM 1296 C SER A 84 -15.721 2.247 6.688 1.00 0.00 C ATOM 1297 O SER A 84 -16.163 1.204 7.168 1.00 0.00 O ATOM 1298 CB SER A 84 -18.032 2.746 5.866 1.00 0.00 C ATOM 1299 OG SER A 84 -18.774 3.608 5.022 1.00 0.00 O ATOM 0 H SER A 84 -15.384 3.477 4.542 1.00 0.00 H new ATOM 0 HA SER A 84 -16.782 4.081 6.988 1.00 0.00 H new ATOM 0 HB2 SER A 84 -17.903 1.779 5.380 1.00 0.00 H new ATOM 0 HB3 SER A 84 -18.586 2.569 6.788 1.00 0.00 H new ATOM 0 HG SER A 84 -18.585 4.540 5.259 1.00 0.00 H new ATOM 1305 N VAL A 85 -14.422 2.494 6.558 1.00 0.00 N ATOM 1306 CA VAL A 85 -13.414 1.529 6.982 1.00 0.00 C ATOM 1307 C VAL A 85 -12.196 2.232 7.566 1.00 0.00 C ATOM 1308 O VAL A 85 -11.889 2.085 8.748 1.00 0.00 O ATOM 1309 CB VAL A 85 -12.944 0.645 5.810 1.00 0.00 C ATOM 1310 CG1 VAL A 85 -12.420 -0.691 6.318 1.00 0.00 C ATOM 1311 CG2 VAL A 85 -14.062 0.434 4.802 1.00 0.00 C ATOM 0 H VAL A 85 -14.042 3.354 6.162 1.00 0.00 H new ATOM 0 HA VAL A 85 -13.884 0.904 7.741 1.00 0.00 H new ATOM 0 HB VAL A 85 -12.129 1.164 5.305 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -12.094 -1.299 5.474 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -11.578 -0.520 6.989 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -13.212 -1.212 6.855 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -13.703 -0.193 3.986 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -14.905 -0.054 5.291 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -14.381 1.398 4.405 1.00 0.00 H new ATOM 1321 N ARG A 86 -11.498 2.984 6.713 1.00 0.00 N ATOM 1322 CA ARG A 86 -10.291 3.714 7.107 1.00 0.00 C ATOM 1323 C ARG A 86 -9.065 2.802 7.069 1.00 0.00 C ATOM 1324 O ARG A 86 -7.941 3.270 6.885 1.00 0.00 O ATOM 1325 CB ARG A 86 -10.443 4.331 8.503 1.00 0.00 C ATOM 1326 CG ARG A 86 -11.757 5.068 8.704 1.00 0.00 C ATOM 1327 CD ARG A 86 -12.231 4.978 10.147 1.00 0.00 C ATOM 1328 NE ARG A 86 -13.005 3.763 10.394 1.00 0.00 N ATOM 1329 CZ ARG A 86 -14.253 3.581 9.971 1.00 0.00 C ATOM 1330 NH1 ARG A 86 -14.872 4.530 9.279 1.00 0.00 N ATOM 1331 NH2 ARG A 86 -14.885 2.447 10.239 1.00 0.00 N ATOM 0 H ARG A 86 -11.752 3.104 5.733 1.00 0.00 H new ATOM 0 HA ARG A 86 -10.150 4.522 6.389 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -10.361 3.542 9.250 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -9.618 5.022 8.677 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -11.635 6.114 8.424 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -12.516 4.648 8.044 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -11.369 5.001 10.814 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -12.840 5.850 10.384 1.00 0.00 H new ATOM 0 HE ARG A 86 -12.562 3.011 10.922 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -14.391 5.404 9.069 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -15.829 4.385 8.957 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -14.414 1.714 10.770 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -15.842 2.308 9.915 1.00 0.00 H new ATOM 1345 N TRP A 87 -9.285 1.501 7.235 1.00 0.00 N ATOM 1346 CA TRP A 87 -8.199 0.531 7.212 1.00 0.00 C ATOM 1347 C TRP A 87 -8.750 -0.883 7.018 1.00 0.00 C ATOM 1348 O TRP A 87 -9.873 -1.179 7.424 1.00 0.00 O ATOM 1349 CB TRP A 87 -7.363 0.645 8.498 1.00 0.00 C ATOM 1350 CG TRP A 87 -7.243 -0.625 9.281 1.00 0.00 C ATOM 1351 CD1 TRP A 87 -8.259 -1.359 9.823 1.00 0.00 C ATOM 1352 CD2 TRP A 87 -6.032 -1.305 9.612 1.00 0.00 C ATOM 1353 NE1 TRP A 87 -7.752 -2.461 10.461 1.00 0.00 N ATOM 1354 CE2 TRP A 87 -6.386 -2.448 10.346 1.00 0.00 C ATOM 1355 CE3 TRP A 87 -4.680 -1.060 9.354 1.00 0.00 C ATOM 1356 CZ2 TRP A 87 -5.440 -3.342 10.825 1.00 0.00 C ATOM 1357 CZ3 TRP A 87 -3.740 -1.950 9.834 1.00 0.00 C ATOM 1358 CH2 TRP A 87 -4.124 -3.080 10.563 1.00 0.00 C ATOM 0 H TRP A 87 -10.208 1.095 7.387 1.00 0.00 H new ATOM 0 HA TRP A 87 -7.544 0.745 6.367 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -6.363 0.990 8.236 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -7.806 1.409 9.137 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -9.307 -1.108 9.758 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -8.301 -3.174 10.942 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -4.377 -0.191 8.790 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -5.733 -4.217 11.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -2.692 -1.771 9.644 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -3.366 -3.759 10.926 1.00 0.00 H new ATOM 1369 N GLU A 88 -7.958 -1.750 6.394 1.00 0.00 N ATOM 1370 CA GLU A 88 -8.373 -3.126 6.149 1.00 0.00 C ATOM 1371 C GLU A 88 -7.176 -4.011 5.824 1.00 0.00 C ATOM 1372 O GLU A 88 -6.109 -3.520 5.454 1.00 0.00 O ATOM 1373 CB GLU A 88 -9.388 -3.178 5.009 1.00 0.00 C ATOM 1374 CG GLU A 88 -9.960 -4.563 4.764 1.00 0.00 C ATOM 1375 CD GLU A 88 -11.314 -4.522 4.082 1.00 0.00 C ATOM 1376 OE1 GLU A 88 -12.324 -4.310 4.785 1.00 0.00 O ATOM 1377 OE2 GLU A 88 -11.364 -4.706 2.848 1.00 0.00 O ATOM 0 H GLU A 88 -7.025 -1.523 6.049 1.00 0.00 H new ATOM 0 HA GLU A 88 -8.839 -3.504 7.059 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -10.205 -2.491 5.230 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -8.912 -2.824 4.094 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -9.265 -5.136 4.150 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -10.052 -5.088 5.715 1.00 0.00 H new ATOM 1384 N TYR A 89 -7.364 -5.319 5.953 1.00 0.00 N ATOM 1385 CA TYR A 89 -6.303 -6.277 5.664 1.00 0.00 C ATOM 1386 C TYR A 89 -6.362 -6.742 4.213 1.00 0.00 C ATOM 1387 O TYR A 89 -7.439 -6.822 3.624 1.00 0.00 O ATOM 1388 CB TYR A 89 -6.412 -7.487 6.590 1.00 0.00 C ATOM 1389 CG TYR A 89 -6.113 -7.166 8.034 1.00 0.00 C ATOM 1390 CD1 TYR A 89 -6.943 -6.324 8.759 1.00 0.00 C ATOM 1391 CD2 TYR A 89 -5.004 -7.705 8.669 1.00 0.00 C ATOM 1392 CE1 TYR A 89 -6.676 -6.026 10.078 1.00 0.00 C ATOM 1393 CE2 TYR A 89 -4.729 -7.413 9.992 1.00 0.00 C ATOM 1394 CZ TYR A 89 -5.568 -6.573 10.692 1.00 0.00 C ATOM 1395 OH TYR A 89 -5.298 -6.281 12.010 1.00 0.00 O ATOM 0 H TYR A 89 -8.242 -5.741 6.256 1.00 0.00 H new ATOM 0 HA TYR A 89 -5.350 -5.776 5.832 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -7.418 -7.901 6.518 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -5.724 -8.260 6.248 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -7.812 -5.895 8.283 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -4.345 -8.363 8.122 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -7.331 -5.367 10.629 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -3.862 -7.840 10.474 1.00 0.00 H new ATOM 0 HH TYR A 89 -6.091 -5.882 12.426 1.00 0.00 H new ATOM 1405 N CYS A 90 -5.204 -7.076 3.651 1.00 0.00 N ATOM 1406 CA CYS A 90 -5.140 -7.566 2.279 1.00 0.00 C ATOM 1407 C CYS A 90 -5.318 -9.080 2.272 1.00 0.00 C ATOM 1408 O CYS A 90 -4.977 -9.745 3.248 1.00 0.00 O ATOM 1409 CB CYS A 90 -3.804 -7.198 1.624 1.00 0.00 C ATOM 1410 SG CYS A 90 -3.205 -5.520 2.017 1.00 0.00 S ATOM 0 H CYS A 90 -4.301 -7.017 4.122 1.00 0.00 H new ATOM 0 HA CYS A 90 -5.940 -7.097 1.706 1.00 0.00 H new ATOM 0 HB2 CYS A 90 -3.050 -7.921 1.935 1.00 0.00 H new ATOM 0 HB3 CYS A 90 -3.907 -7.289 0.543 1.00 0.00 H new ATOM 1415 N ASN A 91 -5.859 -9.623 1.182 1.00 0.00 N ATOM 1416 CA ASN A 91 -6.080 -11.070 1.083 1.00 0.00 C ATOM 1417 C ASN A 91 -4.828 -11.843 1.500 1.00 0.00 C ATOM 1418 O ASN A 91 -3.967 -12.145 0.675 1.00 0.00 O ATOM 1419 CB ASN A 91 -6.502 -11.486 -0.334 1.00 0.00 C ATOM 1420 CG ASN A 91 -6.121 -10.478 -1.402 1.00 0.00 C ATOM 1421 OD1 ASN A 91 -4.899 -9.966 -1.326 1.00 0.00 O flip ATOM 1422 ND2 ASN A 91 -6.918 -10.162 -2.285 1.00 0.00 N flip ATOM 0 H ASN A 91 -6.151 -9.092 0.362 1.00 0.00 H new ATOM 0 HA ASN A 91 -6.894 -11.316 1.765 1.00 0.00 H new ATOM 0 HB2 ASN A 91 -6.045 -12.446 -0.573 1.00 0.00 H new ATOM 0 HB3 ASN A 91 -7.582 -11.633 -0.354 1.00 0.00 H new ATOM 0 HD21 ASN A 91 -7.848 -10.580 -2.306 1.00 0.00 H new ATOM 0 HD22 ASN A 91 -6.648 -9.482 -2.996 1.00 0.00 H new ATOM 1429 N LEU A 92 -4.742 -12.150 2.791 1.00 0.00 N ATOM 1430 CA LEU A 92 -3.610 -12.874 3.349 1.00 0.00 C ATOM 1431 C LEU A 92 -3.989 -13.495 4.692 1.00 0.00 C ATOM 1432 O LEU A 92 -4.172 -12.791 5.684 1.00 0.00 O ATOM 1433 CB LEU A 92 -2.417 -11.933 3.529 1.00 0.00 C ATOM 1434 CG LEU A 92 -1.368 -11.998 2.413 1.00 0.00 C ATOM 1435 CD1 LEU A 92 -1.662 -10.970 1.331 1.00 0.00 C ATOM 1436 CD2 LEU A 92 0.030 -11.793 2.979 1.00 0.00 C ATOM 0 H LEU A 92 -5.455 -11.903 3.477 1.00 0.00 H new ATOM 0 HA LEU A 92 -3.332 -13.670 2.658 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -2.787 -10.910 3.600 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -1.932 -12.163 4.477 1.00 0.00 H new ATOM 0 HG LEU A 92 -1.416 -12.989 1.962 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -0.904 -11.036 0.551 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -2.644 -11.166 0.900 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -1.649 -9.970 1.766 1.00 0.00 H new ATOM 0 HD21 LEU A 92 0.760 -11.843 2.171 1.00 0.00 H new ATOM 0 HD22 LEU A 92 0.088 -10.817 3.461 1.00 0.00 H new ATOM 0 HD23 LEU A 92 0.244 -12.572 3.710 1.00 0.00 H new ATOM 1448 N THR A 93 -4.101 -14.814 4.707 1.00 0.00 N ATOM 1449 CA THR A 93 -4.458 -15.546 5.918 1.00 0.00 C ATOM 1450 C THR A 93 -3.705 -16.863 6.008 1.00 0.00 C ATOM 1451 O THR A 93 -3.221 -17.387 5.010 1.00 0.00 O ATOM 1452 CB THR A 93 -5.961 -15.824 5.963 1.00 0.00 C ATOM 1453 OG1 THR A 93 -6.375 -16.588 4.846 1.00 0.00 O ATOM 1454 CG2 THR A 93 -6.795 -14.569 6.003 1.00 0.00 C ATOM 0 H THR A 93 -3.949 -15.405 3.890 1.00 0.00 H new ATOM 0 HA THR A 93 -4.180 -14.920 6.766 1.00 0.00 H new ATOM 0 HB THR A 93 -6.121 -16.378 6.888 1.00 0.00 H new ATOM 0 HG1 THR A 93 -6.803 -16.001 4.189 1.00 0.00 H new ATOM 0 HG21 THR A 93 -7.852 -14.835 6.034 1.00 0.00 H new ATOM 0 HG22 THR A 93 -6.540 -13.991 6.891 1.00 0.00 H new ATOM 0 HG23 THR A 93 -6.597 -13.972 5.113 1.00 0.00 H new ATOM 1462 N ARG A 94 -3.617 -17.402 7.208 1.00 0.00 N ATOM 1463 CA ARG A 94 -2.930 -18.663 7.418 1.00 0.00 C ATOM 1464 C ARG A 94 -3.631 -19.787 6.659 1.00 0.00 C ATOM 1465 O ARG A 94 -4.763 -20.151 6.978 1.00 0.00 O ATOM 1466 CB ARG A 94 -2.887 -18.971 8.910 1.00 0.00 C ATOM 1467 CG ARG A 94 -1.587 -18.549 9.574 1.00 0.00 C ATOM 1468 CD ARG A 94 -1.781 -18.256 11.052 1.00 0.00 C ATOM 1469 NE ARG A 94 -2.895 -17.338 11.286 1.00 0.00 N ATOM 1470 CZ ARG A 94 -2.817 -16.021 11.121 1.00 0.00 C ATOM 1471 NH1 ARG A 94 -1.681 -15.460 10.722 1.00 0.00 N ATOM 1472 NH2 ARG A 94 -3.877 -15.259 11.355 1.00 0.00 N ATOM 0 H ARG A 94 -4.012 -16.988 8.052 1.00 0.00 H new ATOM 0 HA ARG A 94 -1.911 -18.585 7.038 1.00 0.00 H new ATOM 0 HB2 ARG A 94 -3.719 -18.467 9.402 1.00 0.00 H new ATOM 0 HB3 ARG A 94 -3.031 -20.041 9.057 1.00 0.00 H new ATOM 0 HG2 ARG A 94 -0.844 -19.337 9.454 1.00 0.00 H new ATOM 0 HG3 ARG A 94 -1.195 -17.663 9.076 1.00 0.00 H new ATOM 0 HD2 ARG A 94 -1.961 -19.189 11.586 1.00 0.00 H new ATOM 0 HD3 ARG A 94 -0.866 -17.827 11.460 1.00 0.00 H new ATOM 0 HE ARG A 94 -3.784 -17.731 11.594 1.00 0.00 H new ATOM 0 HH11 ARG A 94 -0.862 -16.040 10.540 1.00 0.00 H new ATOM 0 HH12 ARG A 94 -1.628 -14.449 10.597 1.00 0.00 H new ATOM 0 HH21 ARG A 94 -4.752 -15.683 11.662 1.00 0.00 H new ATOM 0 HH22 ARG A 94 -3.817 -14.249 11.228 1.00 0.00 H new ATOM 1486 N CYS A 95 -2.954 -20.330 5.648 1.00 0.00 N ATOM 1487 CA CYS A 95 -3.520 -21.407 4.844 1.00 0.00 C ATOM 1488 C CYS A 95 -3.861 -22.619 5.708 1.00 0.00 C ATOM 1489 O CYS A 95 -4.999 -23.088 5.707 1.00 0.00 O ATOM 1490 CB CYS A 95 -2.562 -21.813 3.719 1.00 0.00 C ATOM 1491 SG CYS A 95 -1.885 -20.415 2.766 1.00 0.00 S ATOM 0 H CYS A 95 -2.016 -20.042 5.369 1.00 0.00 H new ATOM 0 HA CYS A 95 -4.441 -21.034 4.397 1.00 0.00 H new ATOM 0 HB2 CYS A 95 -1.735 -22.378 4.149 1.00 0.00 H new ATOM 0 HB3 CYS A 95 -3.085 -22.483 3.037 1.00 0.00 H new