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 40 GLN : amide:sc= -3.62! C(o=-19!,f=-29!) USER MOD Set 1.2: A 44 SER OG : rot -172:sc= -1.15 USER MOD Set 1.3: A 48 HIS : no HD1:sc= -5.85! C(o=-19!,f=-26!) USER MOD Set 1.4: A 50 HIS : no HE2:sc= -6.71 K(o=-19,f=-22!) USER MOD Set 1.5: A 81 MET CE :methyl 169:sc= -1.73 (180deg=-1.85) USER MOD Set 2.1: A 38 THR OG1 : rot -35:sc= 0.215 USER MOD Set 2.2: A 65 ASN : amide:sc= 0.0405 K(o=0.26,f=-4.7!) USER MOD Set 3.1: A 32 THR OG1 : rot 180:sc= -0.0655 USER MOD Set 3.2: A 91 ASN : amide:sc= -5.22! K(o=-5.3!,f=-6.4) USER MOD Single : A 19 TYR OH : rot 150:sc= -1.61 USER MOD Single : A 24 GLN :FLIP amide:sc= -6.65! C(o=-7.4!,f=-6.6!) USER MOD Single : A 25 SER OG : rot -73:sc= 1.28 USER MOD Single : A 26 TYR OH : rot 180:sc= -0.0965 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0106 USER MOD Single : A 31 SER OG : rot 56:sc= 1.25 USER MOD Single : A 33 THR OG1 : rot -43:sc= -1.15! USER MOD Single : A 35 THR OG1 : rot 180:sc= -1.16 USER MOD Single : A 41 SER OG : rot 53:sc= 0.305 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl 166:sc= -5.16! (180deg=-5.57!) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0587 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 130:sc= -2.62 USER MOD Single : A 59 ASN : amide:sc= -0.422 X(o=-0.42,f=-0.17) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0.028 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 ASN :FLIP amide:sc= -1.91! F(o=-3.1,f=-1.9!) USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 THR OG1 : rot -50:sc= -1.79 USER MOD Single : A 84 SER OG : rot 79:sc= 0.622 USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot -107:sc= -2.77! USER MOD ----------------------------------------------------------------- ATOM 235 N ASP A 17 -8.698 -15.582 1.653 1.00 0.00 N ATOM 236 CA ASP A 17 -7.522 -15.801 0.817 1.00 0.00 C ATOM 237 C ASP A 17 -6.284 -16.041 1.672 1.00 0.00 C ATOM 238 O ASP A 17 -6.154 -15.480 2.758 1.00 0.00 O ATOM 239 CB ASP A 17 -7.297 -14.604 -0.109 1.00 0.00 C ATOM 240 CG ASP A 17 -7.870 -14.829 -1.494 1.00 0.00 C ATOM 241 OD1 ASP A 17 -7.822 -15.979 -1.978 1.00 0.00 O ATOM 242 OD2 ASP A 17 -8.367 -13.853 -2.096 1.00 0.00 O ATOM 0 HA ASP A 17 -7.698 -16.689 0.211 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.754 -13.717 0.331 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -6.228 -14.406 -0.189 1.00 0.00 H new ATOM 247 N CYS A 18 -5.376 -16.875 1.173 1.00 0.00 N ATOM 248 CA CYS A 18 -4.152 -17.191 1.892 1.00 0.00 C ATOM 249 C CYS A 18 -2.963 -16.445 1.293 1.00 0.00 C ATOM 250 O CYS A 18 -2.976 -16.074 0.120 1.00 0.00 O ATOM 251 CB CYS A 18 -3.900 -18.706 1.888 1.00 0.00 C ATOM 252 SG CYS A 18 -3.068 -19.349 0.396 1.00 0.00 S ATOM 0 H CYS A 18 -5.468 -17.343 0.272 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.270 -16.865 2.925 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.297 -18.961 2.760 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.856 -19.218 2.001 1.00 0.00 H new ATOM 257 N TYR A 19 -1.937 -16.225 2.110 1.00 0.00 N ATOM 258 CA TYR A 19 -0.747 -15.519 1.665 1.00 0.00 C ATOM 259 C TYR A 19 0.404 -16.501 1.459 1.00 0.00 C ATOM 260 O TYR A 19 0.233 -17.708 1.629 1.00 0.00 O ATOM 261 CB TYR A 19 -0.355 -14.441 2.681 1.00 0.00 C ATOM 262 CG TYR A 19 0.289 -14.975 3.943 1.00 0.00 C ATOM 263 CD1 TYR A 19 1.651 -15.243 3.993 1.00 0.00 C ATOM 264 CD2 TYR A 19 -0.467 -15.204 5.086 1.00 0.00 C ATOM 265 CE1 TYR A 19 2.241 -15.724 5.145 1.00 0.00 C ATOM 266 CE2 TYR A 19 0.115 -15.686 6.242 1.00 0.00 C ATOM 267 CZ TYR A 19 1.469 -15.944 6.266 1.00 0.00 C ATOM 268 OH TYR A 19 2.053 -16.423 7.416 1.00 0.00 O ATOM 0 H TYR A 19 -1.909 -16.527 3.084 1.00 0.00 H new ATOM 0 HA TYR A 19 -0.965 -15.034 0.713 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.333 -13.743 2.204 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.246 -13.875 2.954 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.258 -15.072 3.116 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.528 -15.002 5.070 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.302 -15.927 5.168 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.487 -15.860 7.122 1.00 0.00 H new ATOM 0 HH TYR A 19 1.561 -16.091 8.196 1.00 0.00 H new ATOM 278 N ARG A 20 1.574 -15.986 1.095 1.00 0.00 N ATOM 279 CA ARG A 20 2.737 -16.837 0.871 1.00 0.00 C ATOM 280 C ARG A 20 4.025 -16.144 1.303 1.00 0.00 C ATOM 281 O ARG A 20 4.147 -14.923 1.205 1.00 0.00 O ATOM 282 CB ARG A 20 2.826 -17.231 -0.604 1.00 0.00 C ATOM 283 CG ARG A 20 1.734 -18.196 -1.039 1.00 0.00 C ATOM 284 CD ARG A 20 1.458 -18.088 -2.530 1.00 0.00 C ATOM 285 NE ARG A 20 0.508 -17.019 -2.833 1.00 0.00 N ATOM 286 CZ ARG A 20 0.234 -16.599 -4.066 1.00 0.00 C ATOM 287 NH1 ARG A 20 0.834 -17.153 -5.113 1.00 0.00 N ATOM 288 NH2 ARG A 20 -0.643 -15.623 -4.253 1.00 0.00 N ATOM 0 H ARG A 20 1.742 -14.990 0.950 1.00 0.00 H new ATOM 0 HA ARG A 20 2.616 -17.734 1.478 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.770 -16.331 -1.217 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.799 -17.686 -0.793 1.00 0.00 H new ATOM 0 HG2 ARG A 20 2.030 -19.216 -0.796 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.820 -17.988 -0.483 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.393 -17.904 -3.060 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.066 -19.037 -2.896 1.00 0.00 H new ATOM 0 HE ARG A 20 0.027 -16.569 -2.054 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.509 -17.905 -4.975 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.620 -16.827 -6.055 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.107 -15.194 -3.452 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.854 -15.301 -5.198 1.00 0.00 H new ATOM 302 N GLY A 21 4.983 -16.934 1.782 1.00 0.00 N ATOM 303 CA GLY A 21 6.253 -16.384 2.226 1.00 0.00 C ATOM 304 C GLY A 21 6.077 -15.204 3.159 1.00 0.00 C ATOM 305 O GLY A 21 5.600 -15.357 4.284 1.00 0.00 O ATOM 0 H GLY A 21 4.902 -17.947 1.871 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.825 -17.161 2.732 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.835 -16.074 1.358 1.00 0.00 H new ATOM 309 N ASP A 22 6.453 -14.020 2.688 1.00 0.00 N ATOM 310 CA ASP A 22 6.322 -12.807 3.487 1.00 0.00 C ATOM 311 C ASP A 22 5.058 -12.053 3.106 1.00 0.00 C ATOM 312 O ASP A 22 5.088 -11.163 2.254 1.00 0.00 O ATOM 313 CB ASP A 22 7.539 -11.893 3.309 1.00 0.00 C ATOM 314 CG ASP A 22 8.070 -11.883 1.888 1.00 0.00 C ATOM 315 OD1 ASP A 22 7.269 -11.651 0.957 1.00 0.00 O ATOM 316 OD2 ASP A 22 9.284 -12.110 1.706 1.00 0.00 O ATOM 0 H ASP A 22 6.850 -13.874 1.760 1.00 0.00 H new ATOM 0 HA ASP A 22 6.262 -13.105 4.534 1.00 0.00 H new ATOM 0 HB2 ASP A 22 7.269 -10.877 3.597 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.331 -12.216 3.985 1.00 0.00 H new ATOM 321 N GLY A 23 3.947 -12.405 3.743 1.00 0.00 N ATOM 322 CA GLY A 23 2.694 -11.741 3.454 1.00 0.00 C ATOM 323 C GLY A 23 2.769 -10.246 3.703 1.00 0.00 C ATOM 324 O GLY A 23 1.936 -9.487 3.213 1.00 0.00 O ATOM 0 H GLY A 23 3.893 -13.136 4.452 1.00 0.00 H new ATOM 0 HA2 GLY A 23 2.420 -11.922 2.415 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.905 -12.172 4.071 1.00 0.00 H new ATOM 328 N GLN A 24 3.771 -9.825 4.470 1.00 0.00 N ATOM 329 CA GLN A 24 3.950 -8.415 4.788 1.00 0.00 C ATOM 330 C GLN A 24 5.112 -7.821 3.998 1.00 0.00 C ATOM 331 O GLN A 24 6.015 -7.206 4.566 1.00 0.00 O ATOM 332 CB GLN A 24 4.180 -8.225 6.293 1.00 0.00 C ATOM 333 CG GLN A 24 5.071 -9.281 6.934 1.00 0.00 C ATOM 334 CD GLN A 24 6.539 -9.082 6.612 1.00 0.00 C ATOM 335 OE1 GLN A 24 6.938 -9.473 5.409 1.00 0.00 O flip ATOM 336 NE2 GLN A 24 7.305 -8.584 7.436 1.00 0.00 N flip ATOM 0 H GLN A 24 4.471 -10.442 4.882 1.00 0.00 H new ATOM 0 HA GLN A 24 3.038 -7.889 4.505 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.624 -7.244 6.459 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.214 -8.227 6.798 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.934 -9.258 8.015 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.759 -10.269 6.594 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.955 -8.297 8.350 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.290 -8.458 7.205 1.00 0.00 H new ATOM 345 N SER A 25 5.077 -8.005 2.682 1.00 0.00 N ATOM 346 CA SER A 25 6.123 -7.488 1.809 1.00 0.00 C ATOM 347 C SER A 25 5.729 -6.131 1.237 1.00 0.00 C ATOM 348 O SER A 25 4.651 -5.978 0.659 1.00 0.00 O ATOM 349 CB SER A 25 6.403 -8.472 0.672 1.00 0.00 C ATOM 350 OG SER A 25 5.251 -9.241 0.369 1.00 0.00 O ATOM 0 H SER A 25 4.334 -8.509 2.197 1.00 0.00 H new ATOM 0 HA SER A 25 7.029 -7.365 2.402 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.724 -7.926 -0.215 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.223 -9.134 0.953 1.00 0.00 H new ATOM 0 HG SER A 25 5.097 -9.895 1.082 1.00 0.00 H new ATOM 356 N TYR A 26 6.608 -5.146 1.403 1.00 0.00 N ATOM 357 CA TYR A 26 6.358 -3.794 0.907 1.00 0.00 C ATOM 358 C TYR A 26 5.831 -3.813 -0.526 1.00 0.00 C ATOM 359 O TYR A 26 4.961 -3.021 -0.887 1.00 0.00 O ATOM 360 CB TYR A 26 7.641 -2.964 0.978 1.00 0.00 C ATOM 361 CG TYR A 26 7.407 -1.513 1.335 1.00 0.00 C ATOM 362 CD1 TYR A 26 7.076 -0.582 0.359 1.00 0.00 C ATOM 363 CD2 TYR A 26 7.519 -1.075 2.647 1.00 0.00 C ATOM 364 CE1 TYR A 26 6.864 0.746 0.682 1.00 0.00 C ATOM 365 CE2 TYR A 26 7.308 0.250 2.979 1.00 0.00 C ATOM 366 CZ TYR A 26 6.981 1.156 1.993 1.00 0.00 C ATOM 367 OH TYR A 26 6.770 2.476 2.319 1.00 0.00 O ATOM 0 H TYR A 26 7.503 -5.259 1.879 1.00 0.00 H new ATOM 0 HA TYR A 26 5.596 -3.341 1.541 1.00 0.00 H new ATOM 0 HB2 TYR A 26 8.310 -3.407 1.716 1.00 0.00 H new ATOM 0 HB3 TYR A 26 8.150 -3.015 0.015 1.00 0.00 H new ATOM 0 HD1 TYR A 26 6.983 -0.900 -0.669 1.00 0.00 H new ATOM 0 HD2 TYR A 26 7.776 -1.782 3.422 1.00 0.00 H new ATOM 0 HE1 TYR A 26 6.608 1.458 -0.089 1.00 0.00 H new ATOM 0 HE2 TYR A 26 7.399 0.574 4.005 1.00 0.00 H new ATOM 0 HH TYR A 26 6.890 2.598 3.284 1.00 0.00 H new ATOM 377 N ARG A 27 6.363 -4.720 -1.339 1.00 0.00 N ATOM 378 CA ARG A 27 5.946 -4.838 -2.732 1.00 0.00 C ATOM 379 C ARG A 27 4.714 -5.727 -2.862 1.00 0.00 C ATOM 380 O ARG A 27 4.393 -6.495 -1.953 1.00 0.00 O ATOM 381 CB ARG A 27 7.087 -5.402 -3.581 1.00 0.00 C ATOM 382 CG ARG A 27 6.744 -5.526 -5.056 1.00 0.00 C ATOM 383 CD ARG A 27 7.959 -5.922 -5.880 1.00 0.00 C ATOM 384 NE ARG A 27 7.610 -6.832 -6.968 1.00 0.00 N ATOM 385 CZ ARG A 27 8.499 -7.560 -7.640 1.00 0.00 C ATOM 386 NH1 ARG A 27 9.790 -7.486 -7.341 1.00 0.00 N ATOM 387 NH2 ARG A 27 8.097 -8.362 -8.615 1.00 0.00 N ATOM 0 H ARG A 27 7.084 -5.384 -1.057 1.00 0.00 H new ATOM 0 HA ARG A 27 5.690 -3.842 -3.092 1.00 0.00 H new ATOM 0 HB2 ARG A 27 7.961 -4.760 -3.473 1.00 0.00 H new ATOM 0 HB3 ARG A 27 7.363 -6.384 -3.197 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.957 -6.269 -5.186 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.350 -4.577 -5.420 1.00 0.00 H new ATOM 0 HD2 ARG A 27 8.425 -5.027 -6.292 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.697 -6.397 -5.233 1.00 0.00 H new ATOM 0 HE ARG A 27 6.627 -6.914 -7.228 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.106 -6.869 -6.593 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.467 -8.046 -7.859 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.106 -8.422 -8.851 1.00 0.00 H new ATOM 0 HH22 ARG A 27 8.778 -8.920 -9.130 1.00 0.00 H new ATOM 401 N GLY A 28 4.026 -5.619 -3.994 1.00 0.00 N ATOM 402 CA GLY A 28 2.837 -6.420 -4.221 1.00 0.00 C ATOM 403 C GLY A 28 1.948 -5.853 -5.311 1.00 0.00 C ATOM 404 O GLY A 28 2.011 -4.662 -5.617 1.00 0.00 O ATOM 0 H GLY A 28 4.271 -4.990 -4.759 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.133 -7.434 -4.490 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.268 -6.490 -3.294 1.00 0.00 H new ATOM 408 N THR A 29 1.114 -6.709 -5.894 1.00 0.00 N ATOM 409 CA THR A 29 0.201 -6.293 -6.954 1.00 0.00 C ATOM 410 C THR A 29 -1.195 -6.849 -6.697 1.00 0.00 C ATOM 411 O THR A 29 -1.851 -7.363 -7.604 1.00 0.00 O ATOM 412 CB THR A 29 0.711 -6.768 -8.315 1.00 0.00 C ATOM 413 OG1 THR A 29 0.665 -8.181 -8.404 1.00 0.00 O ATOM 414 CG2 THR A 29 2.133 -6.337 -8.604 1.00 0.00 C ATOM 0 H THR A 29 1.052 -7.697 -5.650 1.00 0.00 H new ATOM 0 HA THR A 29 0.152 -5.204 -6.959 1.00 0.00 H new ATOM 0 HB THR A 29 0.051 -6.305 -9.048 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.994 -8.464 -9.283 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.433 -6.707 -9.585 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.193 -5.249 -8.592 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.799 -6.745 -7.843 1.00 0.00 H new ATOM 422 N LEU A 30 -1.634 -6.753 -5.448 1.00 0.00 N ATOM 423 CA LEU A 30 -2.943 -7.252 -5.051 1.00 0.00 C ATOM 424 C LEU A 30 -4.029 -6.209 -5.281 1.00 0.00 C ATOM 425 O LEU A 30 -4.852 -6.340 -6.187 1.00 0.00 O ATOM 426 CB LEU A 30 -2.916 -7.656 -3.574 1.00 0.00 C ATOM 427 CG LEU A 30 -3.211 -9.129 -3.296 1.00 0.00 C ATOM 428 CD1 LEU A 30 -2.451 -10.028 -4.261 1.00 0.00 C ATOM 429 CD2 LEU A 30 -2.861 -9.477 -1.857 1.00 0.00 C ATOM 0 H LEU A 30 -1.098 -6.331 -4.689 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.175 -8.121 -5.667 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.934 -7.416 -3.166 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.643 -7.049 -3.035 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.278 -9.296 -3.446 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.678 -11.071 -4.042 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.750 -9.799 -5.284 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -1.380 -9.859 -4.149 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -3.077 -10.530 -1.674 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.801 -9.289 -1.685 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.454 -8.862 -1.180 1.00 0.00 H new ATOM 441 N SER A 31 -4.027 -5.177 -4.445 1.00 0.00 N ATOM 442 CA SER A 31 -5.009 -4.104 -4.534 1.00 0.00 C ATOM 443 C SER A 31 -6.353 -4.545 -3.965 1.00 0.00 C ATOM 444 O SER A 31 -7.395 -4.383 -4.603 1.00 0.00 O ATOM 445 CB SER A 31 -5.175 -3.636 -5.984 1.00 0.00 C ATOM 446 OG SER A 31 -5.414 -2.240 -6.046 1.00 0.00 O ATOM 0 H SER A 31 -3.349 -5.061 -3.691 1.00 0.00 H new ATOM 0 HA SER A 31 -4.642 -3.267 -3.939 1.00 0.00 H new ATOM 0 HB2 SER A 31 -4.278 -3.880 -6.553 1.00 0.00 H new ATOM 0 HB3 SER A 31 -6.003 -4.171 -6.449 1.00 0.00 H new ATOM 0 HG SER A 31 -4.686 -1.763 -5.595 1.00 0.00 H new ATOM 452 N THR A 32 -6.323 -5.100 -2.757 1.00 0.00 N ATOM 453 CA THR A 32 -7.538 -5.563 -2.098 1.00 0.00 C ATOM 454 C THR A 32 -7.440 -5.391 -0.584 1.00 0.00 C ATOM 455 O THR A 32 -6.476 -4.819 -0.077 1.00 0.00 O ATOM 456 CB THR A 32 -7.811 -7.026 -2.440 1.00 0.00 C ATOM 457 OG1 THR A 32 -7.146 -7.397 -3.635 1.00 0.00 O ATOM 458 CG2 THR A 32 -9.282 -7.317 -2.622 1.00 0.00 C ATOM 0 H THR A 32 -5.470 -5.240 -2.215 1.00 0.00 H new ATOM 0 HA THR A 32 -8.366 -4.955 -2.462 1.00 0.00 H new ATOM 0 HB THR A 32 -7.438 -7.602 -1.593 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.333 -8.338 -3.835 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.417 -8.371 -2.864 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.816 -7.085 -1.700 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.676 -6.705 -3.434 1.00 0.00 H new ATOM 466 N THR A 33 -8.446 -5.889 0.132 1.00 0.00 N ATOM 467 CA THR A 33 -8.469 -5.784 1.587 1.00 0.00 C ATOM 468 C THR A 33 -9.070 -7.029 2.236 1.00 0.00 C ATOM 469 O THR A 33 -8.349 -7.919 2.681 1.00 0.00 O ATOM 470 CB THR A 33 -9.264 -4.554 2.022 1.00 0.00 C ATOM 471 OG1 THR A 33 -10.534 -4.529 1.396 1.00 0.00 O ATOM 472 CG2 THR A 33 -8.570 -3.249 1.711 1.00 0.00 C ATOM 0 H THR A 33 -9.252 -6.367 -0.271 1.00 0.00 H new ATOM 0 HA THR A 33 -7.435 -5.689 1.918 1.00 0.00 H new ATOM 0 HB THR A 33 -9.360 -4.643 3.104 1.00 0.00 H new ATOM 0 HG1 THR A 33 -10.437 -4.765 0.450 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.190 -2.418 2.047 1.00 0.00 H new ATOM 0 HG22 THR A 33 -7.610 -3.216 2.226 1.00 0.00 H new ATOM 0 HG23 THR A 33 -8.408 -3.170 0.636 1.00 0.00 H new ATOM 480 N ILE A 34 -10.397 -7.076 2.313 1.00 0.00 N ATOM 481 CA ILE A 34 -11.072 -8.202 2.937 1.00 0.00 C ATOM 482 C ILE A 34 -12.305 -8.647 2.143 1.00 0.00 C ATOM 483 O ILE A 34 -12.616 -9.836 2.087 1.00 0.00 O ATOM 484 CB ILE A 34 -11.461 -7.854 4.398 1.00 0.00 C ATOM 485 CG1 ILE A 34 -11.088 -9.005 5.332 1.00 0.00 C ATOM 486 CG2 ILE A 34 -12.939 -7.510 4.529 1.00 0.00 C ATOM 487 CD1 ILE A 34 -9.595 -9.176 5.507 1.00 0.00 C ATOM 0 H ILE A 34 -11.019 -6.352 1.953 1.00 0.00 H new ATOM 0 HA ILE A 34 -10.374 -9.039 2.944 1.00 0.00 H new ATOM 0 HB ILE A 34 -10.899 -6.966 4.687 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -11.544 -8.834 6.307 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -11.509 -9.931 4.941 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -13.167 -7.273 5.568 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -13.169 -6.649 3.902 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -13.540 -8.362 4.211 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.401 -10.010 6.182 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -9.136 -9.378 4.539 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.171 -8.264 5.926 1.00 0.00 H new ATOM 499 N THR A 35 -13.006 -7.692 1.538 1.00 0.00 N ATOM 500 CA THR A 35 -14.199 -8.008 0.761 1.00 0.00 C ATOM 501 C THR A 35 -14.225 -7.236 -0.555 1.00 0.00 C ATOM 502 O THR A 35 -15.236 -6.627 -0.911 1.00 0.00 O ATOM 503 CB THR A 35 -15.457 -7.699 1.574 1.00 0.00 C ATOM 504 OG1 THR A 35 -15.320 -8.163 2.905 1.00 0.00 O ATOM 505 CG2 THR A 35 -16.710 -8.321 0.997 1.00 0.00 C ATOM 0 H THR A 35 -12.770 -6.700 1.571 1.00 0.00 H new ATOM 0 HA THR A 35 -14.174 -9.073 0.528 1.00 0.00 H new ATOM 0 HB THR A 35 -15.562 -6.615 1.543 1.00 0.00 H new ATOM 0 HG1 THR A 35 -16.134 -7.955 3.409 1.00 0.00 H new ATOM 0 HG21 THR A 35 -17.565 -8.063 1.622 1.00 0.00 H new ATOM 0 HG22 THR A 35 -16.871 -7.944 -0.013 1.00 0.00 H new ATOM 0 HG23 THR A 35 -16.597 -9.405 0.966 1.00 0.00 H new ATOM 513 N GLY A 36 -13.112 -7.267 -1.279 1.00 0.00 N ATOM 514 CA GLY A 36 -13.035 -6.572 -2.550 1.00 0.00 C ATOM 515 C GLY A 36 -12.439 -5.184 -2.423 1.00 0.00 C ATOM 516 O GLY A 36 -11.794 -4.692 -3.349 1.00 0.00 O ATOM 0 H GLY A 36 -12.262 -7.761 -1.008 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -12.434 -7.159 -3.244 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -14.034 -6.496 -2.979 1.00 0.00 H new ATOM 520 N ARG A 37 -12.651 -4.551 -1.274 1.00 0.00 N ATOM 521 CA ARG A 37 -12.130 -3.211 -1.025 1.00 0.00 C ATOM 522 C ARG A 37 -10.641 -3.139 -1.363 1.00 0.00 C ATOM 523 O ARG A 37 -9.894 -4.084 -1.112 1.00 0.00 O ATOM 524 CB ARG A 37 -12.368 -2.822 0.434 1.00 0.00 C ATOM 525 CG ARG A 37 -13.474 -1.796 0.616 1.00 0.00 C ATOM 526 CD ARG A 37 -14.095 -1.888 2.001 1.00 0.00 C ATOM 527 NE ARG A 37 -14.942 -3.071 2.143 1.00 0.00 N ATOM 528 CZ ARG A 37 -15.834 -3.231 3.118 1.00 0.00 C ATOM 529 NH1 ARG A 37 -16.000 -2.288 4.036 1.00 0.00 N ATOM 530 NH2 ARG A 37 -16.562 -4.337 3.173 1.00 0.00 N ATOM 0 H ARG A 37 -13.182 -4.946 -0.498 1.00 0.00 H new ATOM 0 HA ARG A 37 -12.657 -2.506 -1.668 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -12.616 -3.717 1.004 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.443 -2.425 0.851 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.072 -0.795 0.462 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.244 -1.951 -0.140 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -13.305 -1.915 2.752 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -14.687 -0.993 2.193 1.00 0.00 H new ATOM 0 HE ARG A 37 -14.844 -3.817 1.455 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -15.443 -1.435 3.997 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -16.685 -2.416 4.781 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -16.438 -5.064 2.469 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -17.246 -4.461 3.920 1.00 0.00 H new ATOM 544 N THR A 38 -10.218 -2.021 -1.950 1.00 0.00 N ATOM 545 CA THR A 38 -8.822 -1.848 -2.338 1.00 0.00 C ATOM 546 C THR A 38 -7.949 -1.420 -1.170 1.00 0.00 C ATOM 547 O THR A 38 -8.420 -1.225 -0.055 1.00 0.00 O ATOM 548 CB THR A 38 -8.689 -0.807 -3.449 1.00 0.00 C ATOM 549 OG1 THR A 38 -8.775 0.514 -2.923 1.00 0.00 O ATOM 550 CG2 THR A 38 -9.741 -0.940 -4.528 1.00 0.00 C ATOM 0 H THR A 38 -10.819 -1.226 -2.166 1.00 0.00 H new ATOM 0 HA THR A 38 -8.482 -2.821 -2.692 1.00 0.00 H new ATOM 0 HB THR A 38 -7.711 -0.991 -3.893 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.409 0.528 -2.176 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.586 -0.170 -5.284 1.00 0.00 H new ATOM 0 HG22 THR A 38 -9.665 -1.924 -4.991 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.731 -0.822 -4.087 1.00 0.00 H new ATOM 558 N CYS A 39 -6.665 -1.266 -1.461 1.00 0.00 N ATOM 559 CA CYS A 39 -5.687 -0.846 -0.468 1.00 0.00 C ATOM 560 C CYS A 39 -5.653 0.681 -0.340 1.00 0.00 C ATOM 561 O CYS A 39 -5.003 1.221 0.555 1.00 0.00 O ATOM 562 CB CYS A 39 -4.304 -1.368 -0.864 1.00 0.00 C ATOM 563 SG CYS A 39 -2.954 -0.831 0.234 1.00 0.00 S ATOM 0 H CYS A 39 -6.273 -1.428 -2.389 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.973 -1.259 0.499 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.331 -2.458 -0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.082 -1.040 -1.879 1.00 0.00 H new ATOM 568 N GLN A 40 -6.353 1.370 -1.241 1.00 0.00 N ATOM 569 CA GLN A 40 -6.396 2.831 -1.233 1.00 0.00 C ATOM 570 C GLN A 40 -5.016 3.422 -1.460 1.00 0.00 C ATOM 571 O GLN A 40 -4.052 3.060 -0.783 1.00 0.00 O ATOM 572 CB GLN A 40 -6.969 3.353 0.086 1.00 0.00 C ATOM 573 CG GLN A 40 -8.148 4.296 -0.095 1.00 0.00 C ATOM 574 CD GLN A 40 -7.834 5.459 -1.019 1.00 0.00 C ATOM 575 OE1 GLN A 40 -7.327 5.272 -2.124 1.00 0.00 O ATOM 576 NE2 GLN A 40 -8.140 6.670 -0.569 1.00 0.00 N ATOM 0 H GLN A 40 -6.899 0.938 -1.987 1.00 0.00 H new ATOM 0 HA GLN A 40 -7.047 3.142 -2.050 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.282 2.506 0.697 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -6.182 3.869 0.636 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -8.995 3.739 -0.495 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -8.451 4.682 0.878 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -8.560 6.780 0.354 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -7.956 7.490 -1.146 1.00 0.00 H new ATOM 585 N SER A 41 -4.927 4.344 -2.409 1.00 0.00 N ATOM 586 CA SER A 41 -3.666 4.993 -2.715 1.00 0.00 C ATOM 587 C SER A 41 -3.173 5.772 -1.504 1.00 0.00 C ATOM 588 O SER A 41 -3.884 6.618 -0.965 1.00 0.00 O ATOM 589 CB SER A 41 -3.821 5.926 -3.919 1.00 0.00 C ATOM 590 OG SER A 41 -2.821 6.930 -3.922 1.00 0.00 O ATOM 0 H SER A 41 -5.714 4.657 -2.978 1.00 0.00 H new ATOM 0 HA SER A 41 -2.932 4.227 -2.965 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.762 5.347 -4.841 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.807 6.391 -3.897 1.00 0.00 H new ATOM 0 HG SER A 41 -1.938 6.512 -3.850 1.00 0.00 H new ATOM 596 N TRP A 42 -1.949 5.481 -1.084 1.00 0.00 N ATOM 597 CA TRP A 42 -1.359 6.158 0.065 1.00 0.00 C ATOM 598 C TRP A 42 -1.262 7.666 -0.171 1.00 0.00 C ATOM 599 O TRP A 42 -0.915 8.420 0.738 1.00 0.00 O ATOM 600 CB TRP A 42 0.025 5.579 0.360 1.00 0.00 C ATOM 601 CG TRP A 42 0.031 4.083 0.468 1.00 0.00 C ATOM 602 CD1 TRP A 42 0.113 3.188 -0.560 1.00 0.00 C ATOM 603 CD2 TRP A 42 -0.051 3.308 1.669 1.00 0.00 C ATOM 604 NE1 TRP A 42 0.084 1.904 -0.073 1.00 0.00 N ATOM 605 CE2 TRP A 42 -0.014 1.951 1.295 1.00 0.00 C ATOM 606 CE3 TRP A 42 -0.150 3.631 3.024 1.00 0.00 C ATOM 607 CZ2 TRP A 42 -0.074 0.920 2.229 1.00 0.00 C ATOM 608 CZ3 TRP A 42 -0.210 2.608 3.950 1.00 0.00 C ATOM 609 CH2 TRP A 42 -0.170 1.266 3.549 1.00 0.00 C ATOM 0 H TRP A 42 -1.346 4.783 -1.520 1.00 0.00 H new ATOM 0 HA TRP A 42 -2.007 5.994 0.926 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.714 5.882 -0.428 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.399 6.005 1.291 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.190 3.451 -1.605 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.128 1.055 -0.636 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -0.179 4.663 3.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.046 -0.115 1.922 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -0.289 2.846 5.000 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -0.216 0.489 4.297 1.00 0.00 H new ATOM 620 N SER A 43 -1.570 8.100 -1.392 1.00 0.00 N ATOM 621 CA SER A 43 -1.515 9.514 -1.738 1.00 0.00 C ATOM 622 C SER A 43 -2.896 10.058 -2.113 1.00 0.00 C ATOM 623 O SER A 43 -3.049 11.255 -2.350 1.00 0.00 O ATOM 624 CB SER A 43 -0.543 9.732 -2.897 1.00 0.00 C ATOM 625 OG SER A 43 0.208 10.921 -2.717 1.00 0.00 O ATOM 0 H SER A 43 -1.860 7.490 -2.157 1.00 0.00 H new ATOM 0 HA SER A 43 -1.166 10.056 -0.859 1.00 0.00 H new ATOM 0 HB2 SER A 43 0.132 8.880 -2.974 1.00 0.00 H new ATOM 0 HB3 SER A 43 -1.096 9.786 -3.834 1.00 0.00 H new ATOM 0 HG SER A 43 0.823 11.037 -3.471 1.00 0.00 H new ATOM 631 N SER A 44 -3.900 9.182 -2.169 1.00 0.00 N ATOM 632 CA SER A 44 -5.251 9.609 -2.519 1.00 0.00 C ATOM 633 C SER A 44 -5.943 10.245 -1.319 1.00 0.00 C ATOM 634 O SER A 44 -6.792 9.626 -0.678 1.00 0.00 O ATOM 635 CB SER A 44 -6.071 8.422 -3.027 1.00 0.00 C ATOM 636 OG SER A 44 -5.930 7.302 -2.170 1.00 0.00 O ATOM 0 H SER A 44 -3.804 8.185 -1.979 1.00 0.00 H new ATOM 0 HA SER A 44 -5.177 10.353 -3.312 1.00 0.00 H new ATOM 0 HB2 SER A 44 -7.122 8.703 -3.093 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.748 8.157 -4.034 1.00 0.00 H new ATOM 0 HG SER A 44 -6.363 6.522 -2.577 1.00 0.00 H new ATOM 642 N MET A 45 -5.571 11.485 -1.017 1.00 0.00 N ATOM 643 CA MET A 45 -6.150 12.203 0.110 1.00 0.00 C ATOM 644 C MET A 45 -7.392 12.981 -0.311 1.00 0.00 C ATOM 645 O MET A 45 -7.302 14.127 -0.755 1.00 0.00 O ATOM 646 CB MET A 45 -5.116 13.155 0.720 1.00 0.00 C ATOM 647 CG MET A 45 -4.899 12.943 2.209 1.00 0.00 C ATOM 648 SD MET A 45 -3.648 14.049 2.892 1.00 0.00 S ATOM 649 CE MET A 45 -2.306 12.899 3.184 1.00 0.00 C ATOM 0 H MET A 45 -4.871 12.013 -1.538 1.00 0.00 H new ATOM 0 HA MET A 45 -6.446 11.469 0.859 1.00 0.00 H new ATOM 0 HB2 MET A 45 -4.166 13.027 0.201 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.436 14.183 0.551 1.00 0.00 H new ATOM 0 HG2 MET A 45 -5.841 13.097 2.735 1.00 0.00 H new ATOM 0 HG3 MET A 45 -4.600 11.910 2.385 1.00 0.00 H new ATOM 0 HE1 MET A 45 -1.385 13.453 3.368 1.00 0.00 H new ATOM 0 HE2 MET A 45 -2.538 12.282 4.052 1.00 0.00 H new ATOM 0 HE3 MET A 45 -2.177 12.261 2.310 1.00 0.00 H new ATOM 659 N THR A 46 -8.553 12.352 -0.157 1.00 0.00 N ATOM 660 CA THR A 46 -9.821 12.985 -0.510 1.00 0.00 C ATOM 661 C THR A 46 -10.955 12.456 0.370 1.00 0.00 C ATOM 662 O THR A 46 -11.530 13.204 1.159 1.00 0.00 O ATOM 663 CB THR A 46 -10.144 12.771 -1.993 1.00 0.00 C ATOM 664 OG1 THR A 46 -9.140 11.994 -2.625 1.00 0.00 O ATOM 665 CG2 THR A 46 -10.270 14.068 -2.766 1.00 0.00 C ATOM 0 H THR A 46 -8.643 11.404 0.210 1.00 0.00 H new ATOM 0 HA THR A 46 -9.723 14.056 -0.334 1.00 0.00 H new ATOM 0 HB THR A 46 -11.105 12.256 -2.006 1.00 0.00 H new ATOM 0 HG1 THR A 46 -9.369 11.870 -3.570 1.00 0.00 H new ATOM 0 HG21 THR A 46 -10.499 13.849 -3.809 1.00 0.00 H new ATOM 0 HG22 THR A 46 -11.071 14.671 -2.337 1.00 0.00 H new ATOM 0 HG23 THR A 46 -9.331 14.618 -2.709 1.00 0.00 H new ATOM 673 N PRO A 47 -11.291 11.154 0.261 1.00 0.00 N ATOM 674 CA PRO A 47 -12.354 10.551 1.063 1.00 0.00 C ATOM 675 C PRO A 47 -11.876 10.193 2.467 1.00 0.00 C ATOM 676 O PRO A 47 -12.650 10.209 3.424 1.00 0.00 O ATOM 677 CB PRO A 47 -12.697 9.289 0.278 1.00 0.00 C ATOM 678 CG PRO A 47 -11.407 8.886 -0.348 1.00 0.00 C ATOM 679 CD PRO A 47 -10.664 10.165 -0.644 1.00 0.00 C ATOM 0 HA PRO A 47 -13.199 11.224 1.211 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.084 8.507 0.931 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -13.461 9.483 -0.474 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -10.832 8.248 0.323 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -11.579 8.316 -1.261 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -9.597 10.063 -0.447 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.769 10.456 -1.689 1.00 0.00 H new ATOM 687 N HIS A 48 -10.591 9.869 2.577 1.00 0.00 N ATOM 688 CA HIS A 48 -9.995 9.504 3.858 1.00 0.00 C ATOM 689 C HIS A 48 -8.480 9.666 3.811 1.00 0.00 C ATOM 690 O HIS A 48 -7.821 9.176 2.892 1.00 0.00 O ATOM 691 CB HIS A 48 -10.356 8.062 4.233 1.00 0.00 C ATOM 692 CG HIS A 48 -10.650 7.182 3.055 1.00 0.00 C ATOM 693 ND1 HIS A 48 -11.884 7.135 2.440 1.00 0.00 N ATOM 694 CD2 HIS A 48 -9.862 6.313 2.379 1.00 0.00 C ATOM 695 CE1 HIS A 48 -11.841 6.277 1.437 1.00 0.00 C ATOM 696 NE2 HIS A 48 -10.626 5.764 1.377 1.00 0.00 N ATOM 0 H HIS A 48 -9.941 9.852 1.791 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.396 10.173 4.619 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -9.533 7.628 4.801 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -11.226 8.075 4.890 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -8.826 6.092 2.588 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -12.661 6.036 0.777 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -10.306 5.073 0.698 1.00 0.00 H new ATOM 705 N TRP A 49 -7.930 10.360 4.802 1.00 0.00 N ATOM 706 CA TRP A 49 -6.490 10.592 4.873 1.00 0.00 C ATOM 707 C TRP A 49 -5.718 9.277 4.849 1.00 0.00 C ATOM 708 O TRP A 49 -6.309 8.198 4.850 1.00 0.00 O ATOM 709 CB TRP A 49 -6.142 11.379 6.137 1.00 0.00 C ATOM 710 CG TRP A 49 -6.110 12.862 5.923 1.00 0.00 C ATOM 711 CD1 TRP A 49 -7.180 13.685 5.717 1.00 0.00 C ATOM 712 CD2 TRP A 49 -4.948 13.700 5.891 1.00 0.00 C ATOM 713 NE1 TRP A 49 -6.756 14.981 5.560 1.00 0.00 N ATOM 714 CE2 TRP A 49 -5.391 15.016 5.662 1.00 0.00 C ATOM 715 CE3 TRP A 49 -3.578 13.465 6.034 1.00 0.00 C ATOM 716 CZ2 TRP A 49 -4.515 16.093 5.575 1.00 0.00 C ATOM 717 CZ3 TRP A 49 -2.707 14.537 5.948 1.00 0.00 C ATOM 718 CH2 TRP A 49 -3.179 15.836 5.720 1.00 0.00 C ATOM 0 H TRP A 49 -8.460 10.773 5.569 1.00 0.00 H new ATOM 0 HA TRP A 49 -6.200 11.174 3.998 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -6.871 11.147 6.913 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -5.170 11.051 6.504 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -8.210 13.363 5.683 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -7.359 15.787 5.394 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -3.206 12.466 6.208 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -4.876 17.096 5.399 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -1.646 14.369 6.058 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -2.474 16.652 5.657 1.00 0.00 H new ATOM 729 N HIS A 50 -4.393 9.377 4.824 1.00 0.00 N ATOM 730 CA HIS A 50 -3.534 8.198 4.799 1.00 0.00 C ATOM 731 C HIS A 50 -2.340 8.374 5.729 1.00 0.00 C ATOM 732 O HIS A 50 -2.230 9.382 6.429 1.00 0.00 O ATOM 733 CB HIS A 50 -3.044 7.927 3.375 1.00 0.00 C ATOM 734 CG HIS A 50 -4.129 7.495 2.440 1.00 0.00 C ATOM 735 ND1 HIS A 50 -5.184 8.305 2.084 1.00 0.00 N ATOM 736 CD2 HIS A 50 -4.317 6.325 1.783 1.00 0.00 C ATOM 737 CE1 HIS A 50 -5.975 7.654 1.250 1.00 0.00 C ATOM 738 NE2 HIS A 50 -5.471 6.451 1.048 1.00 0.00 N ATOM 0 H HIS A 50 -3.890 10.264 4.821 1.00 0.00 H new ATOM 0 HA HIS A 50 -4.121 7.347 5.145 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -2.576 8.830 2.983 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -2.274 7.156 3.405 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -5.332 9.259 2.413 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -3.679 5.455 1.829 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -6.881 8.041 0.808 1.00 0.00 H new ATOM 747 N ARG A 51 -1.446 7.393 5.731 1.00 0.00 N ATOM 748 CA ARG A 51 -0.258 7.442 6.574 1.00 0.00 C ATOM 749 C ARG A 51 0.707 8.513 6.082 1.00 0.00 C ATOM 750 O ARG A 51 0.371 9.302 5.199 1.00 0.00 O ATOM 751 CB ARG A 51 0.437 6.079 6.598 1.00 0.00 C ATOM 752 CG ARG A 51 1.003 5.659 5.250 1.00 0.00 C ATOM 753 CD ARG A 51 2.505 5.886 5.175 1.00 0.00 C ATOM 754 NE ARG A 51 3.205 5.308 6.320 1.00 0.00 N ATOM 755 CZ ARG A 51 4.470 5.583 6.630 1.00 0.00 C ATOM 756 NH1 ARG A 51 5.175 6.425 5.885 1.00 0.00 N ATOM 757 NH2 ARG A 51 5.031 5.012 7.688 1.00 0.00 N ATOM 0 H ARG A 51 -1.521 6.553 5.158 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.570 7.695 7.587 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.245 6.106 7.329 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -0.274 5.324 6.935 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.785 4.605 5.076 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.510 6.221 4.457 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.892 5.448 4.255 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.708 6.956 5.129 1.00 0.00 H new ATOM 0 HE ARG A 51 2.695 4.656 6.916 1.00 0.00 H new ATOM 0 HH11 ARG A 51 4.748 6.865 5.070 1.00 0.00 H new ATOM 0 HH12 ARG A 51 6.144 6.632 6.127 1.00 0.00 H new ATOM 0 HH21 ARG A 51 4.493 4.363 8.263 1.00 0.00 H new ATOM 0 HH22 ARG A 51 6.000 5.222 7.927 1.00 0.00 H new ATOM 771 N ARG A 52 1.907 8.534 6.656 1.00 0.00 N ATOM 772 CA ARG A 52 2.923 9.510 6.269 1.00 0.00 C ATOM 773 C ARG A 52 3.133 9.497 4.758 1.00 0.00 C ATOM 774 O ARG A 52 3.940 8.728 4.239 1.00 0.00 O ATOM 775 CB ARG A 52 4.242 9.216 6.984 1.00 0.00 C ATOM 776 CG ARG A 52 4.467 10.072 8.220 1.00 0.00 C ATOM 777 CD ARG A 52 3.494 9.713 9.333 1.00 0.00 C ATOM 778 NE ARG A 52 4.122 8.889 10.362 1.00 0.00 N ATOM 779 CZ ARG A 52 3.627 8.728 11.588 1.00 0.00 C ATOM 780 NH1 ARG A 52 2.498 9.332 11.939 1.00 0.00 N ATOM 781 NH2 ARG A 52 4.261 7.960 12.463 1.00 0.00 N ATOM 0 H ARG A 52 2.200 7.888 7.389 1.00 0.00 H new ATOM 0 HA ARG A 52 2.575 10.500 6.563 1.00 0.00 H new ATOM 0 HB2 ARG A 52 4.264 8.165 7.271 1.00 0.00 H new ATOM 0 HB3 ARG A 52 5.066 9.373 6.288 1.00 0.00 H new ATOM 0 HG2 ARG A 52 5.490 9.941 8.573 1.00 0.00 H new ATOM 0 HG3 ARG A 52 4.352 11.124 7.961 1.00 0.00 H new ATOM 0 HD2 ARG A 52 3.107 10.626 9.785 1.00 0.00 H new ATOM 0 HD3 ARG A 52 2.641 9.180 8.912 1.00 0.00 H new ATOM 0 HE ARG A 52 4.991 8.408 10.128 1.00 0.00 H new ATOM 0 HH11 ARG A 52 2.006 9.922 11.269 1.00 0.00 H new ATOM 0 HH12 ARG A 52 2.123 9.206 12.879 1.00 0.00 H new ATOM 0 HH21 ARG A 52 5.128 7.493 12.197 1.00 0.00 H new ATOM 0 HH22 ARG A 52 3.882 7.837 13.402 1.00 0.00 H new ATOM 795 N ILE A 53 2.390 10.349 4.058 1.00 0.00 N ATOM 796 CA ILE A 53 2.482 10.433 2.607 1.00 0.00 C ATOM 797 C ILE A 53 3.915 10.640 2.141 1.00 0.00 C ATOM 798 O ILE A 53 4.786 11.016 2.924 1.00 0.00 O ATOM 799 CB ILE A 53 1.607 11.572 2.050 1.00 0.00 C ATOM 800 CG1 ILE A 53 1.907 12.883 2.776 1.00 0.00 C ATOM 801 CG2 ILE A 53 0.140 11.203 2.176 1.00 0.00 C ATOM 802 CD1 ILE A 53 1.466 14.113 2.015 1.00 0.00 C ATOM 0 H ILE A 53 1.717 10.992 4.475 1.00 0.00 H new ATOM 0 HA ILE A 53 2.119 9.479 2.224 1.00 0.00 H new ATOM 0 HB ILE A 53 1.839 11.715 0.995 1.00 0.00 H new ATOM 0 HG12 ILE A 53 1.413 12.871 3.748 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.979 12.947 2.964 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -0.474 12.012 1.781 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -0.055 10.291 1.613 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -0.106 11.041 3.226 1.00 0.00 H new ATOM 0 HD11 ILE A 53 1.711 15.005 2.591 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.979 14.150 1.054 1.00 0.00 H new ATOM 0 HD13 ILE A 53 0.389 14.072 1.850 1.00 0.00 H new ATOM 814 N PRO A 54 4.170 10.385 0.846 1.00 0.00 N ATOM 815 CA PRO A 54 5.500 10.531 0.232 1.00 0.00 C ATOM 816 C PRO A 54 6.065 11.946 0.354 1.00 0.00 C ATOM 817 O PRO A 54 6.274 12.632 -0.648 1.00 0.00 O ATOM 818 CB PRO A 54 5.239 10.191 -1.242 1.00 0.00 C ATOM 819 CG PRO A 54 3.778 10.404 -1.415 1.00 0.00 C ATOM 820 CD PRO A 54 3.179 9.922 -0.139 1.00 0.00 C ATOM 0 HA PRO A 54 6.240 9.895 0.719 1.00 0.00 H new ATOM 0 HB2 PRO A 54 5.816 10.834 -1.907 1.00 0.00 H new ATOM 0 HB3 PRO A 54 5.521 9.163 -1.469 1.00 0.00 H new ATOM 0 HG2 PRO A 54 3.548 11.455 -1.590 1.00 0.00 H new ATOM 0 HG3 PRO A 54 3.394 9.847 -2.270 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.193 10.351 0.039 1.00 0.00 H new ATOM 0 HD3 PRO A 54 3.062 8.838 -0.125 1.00 0.00 H new ATOM 828 N LEU A 55 6.311 12.378 1.584 1.00 0.00 N ATOM 829 CA LEU A 55 6.853 13.711 1.829 1.00 0.00 C ATOM 830 C LEU A 55 7.738 13.728 3.074 1.00 0.00 C ATOM 831 O LEU A 55 8.731 14.454 3.128 1.00 0.00 O ATOM 832 CB LEU A 55 5.717 14.722 1.981 1.00 0.00 C ATOM 833 CG LEU A 55 6.161 16.146 2.322 1.00 0.00 C ATOM 834 CD1 LEU A 55 6.195 17.008 1.069 1.00 0.00 C ATOM 835 CD2 LEU A 55 5.242 16.758 3.367 1.00 0.00 C ATOM 0 H LEU A 55 6.145 11.828 2.426 1.00 0.00 H new ATOM 0 HA LEU A 55 7.467 13.987 0.972 1.00 0.00 H new ATOM 0 HB2 LEU A 55 5.147 14.748 1.052 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.041 14.372 2.761 1.00 0.00 H new ATOM 0 HG LEU A 55 7.168 16.102 2.737 1.00 0.00 H new ATOM 0 HD11 LEU A 55 6.513 18.017 1.330 1.00 0.00 H new ATOM 0 HD12 LEU A 55 6.896 16.581 0.352 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.200 17.044 0.625 1.00 0.00 H new ATOM 0 HD21 LEU A 55 5.575 17.770 3.596 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.223 16.789 2.982 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.269 16.154 4.274 1.00 0.00 H new ATOM 847 N TYR A 56 7.370 12.934 4.074 1.00 0.00 N ATOM 848 CA TYR A 56 8.129 12.868 5.320 1.00 0.00 C ATOM 849 C TYR A 56 9.014 11.627 5.355 1.00 0.00 C ATOM 850 O TYR A 56 10.200 11.710 5.676 1.00 0.00 O ATOM 851 CB TYR A 56 7.185 12.868 6.528 1.00 0.00 C ATOM 852 CG TYR A 56 5.805 13.404 6.225 1.00 0.00 C ATOM 853 CD1 TYR A 56 4.840 12.590 5.651 1.00 0.00 C ATOM 854 CD2 TYR A 56 5.470 14.724 6.505 1.00 0.00 C ATOM 855 CE1 TYR A 56 3.581 13.071 5.364 1.00 0.00 C ATOM 856 CE2 TYR A 56 4.209 15.213 6.222 1.00 0.00 C ATOM 857 CZ TYR A 56 3.268 14.383 5.652 1.00 0.00 C ATOM 858 OH TYR A 56 2.011 14.865 5.366 1.00 0.00 O ATOM 0 H TYR A 56 6.551 12.327 4.047 1.00 0.00 H new ATOM 0 HA TYR A 56 8.766 13.751 5.369 1.00 0.00 H new ATOM 0 HB2 TYR A 56 7.094 11.850 6.906 1.00 0.00 H new ATOM 0 HB3 TYR A 56 7.629 13.465 7.324 1.00 0.00 H new ATOM 0 HD1 TYR A 56 5.079 11.561 5.425 1.00 0.00 H new ATOM 0 HD2 TYR A 56 6.206 15.377 6.950 1.00 0.00 H new ATOM 0 HE1 TYR A 56 2.842 12.423 4.915 1.00 0.00 H new ATOM 0 HE2 TYR A 56 3.962 16.240 6.446 1.00 0.00 H new ATOM 0 HH TYR A 56 1.954 15.807 5.631 1.00 0.00 H new ATOM 868 N TYR A 57 8.435 10.478 5.022 1.00 0.00 N ATOM 869 CA TYR A 57 9.181 9.226 5.018 1.00 0.00 C ATOM 870 C TYR A 57 10.014 9.099 3.745 1.00 0.00 C ATOM 871 O TYR A 57 9.669 9.672 2.711 1.00 0.00 O ATOM 872 CB TYR A 57 8.230 8.028 5.147 1.00 0.00 C ATOM 873 CG TYR A 57 7.582 7.612 3.845 1.00 0.00 C ATOM 874 CD1 TYR A 57 6.481 8.292 3.348 1.00 0.00 C ATOM 875 CD2 TYR A 57 8.077 6.539 3.115 1.00 0.00 C ATOM 876 CE1 TYR A 57 5.888 7.915 2.160 1.00 0.00 C ATOM 877 CE2 TYR A 57 7.490 6.157 1.924 1.00 0.00 C ATOM 878 CZ TYR A 57 6.396 6.847 1.450 1.00 0.00 C ATOM 879 OH TYR A 57 5.810 6.471 0.264 1.00 0.00 O ATOM 0 H TYR A 57 7.455 10.388 4.752 1.00 0.00 H new ATOM 0 HA TYR A 57 9.854 9.231 5.876 1.00 0.00 H new ATOM 0 HB2 TYR A 57 8.783 7.181 5.552 1.00 0.00 H new ATOM 0 HB3 TYR A 57 7.449 8.273 5.867 1.00 0.00 H new ATOM 0 HD1 TYR A 57 6.081 9.130 3.899 1.00 0.00 H new ATOM 0 HD2 TYR A 57 8.934 5.995 3.484 1.00 0.00 H new ATOM 0 HE1 TYR A 57 5.029 8.454 1.788 1.00 0.00 H new ATOM 0 HE2 TYR A 57 7.887 5.321 1.367 1.00 0.00 H new ATOM 0 HH TYR A 57 6.499 6.384 -0.428 1.00 0.00 H new ATOM 889 N PRO A 58 11.118 8.337 3.796 1.00 0.00 N ATOM 890 CA PRO A 58 11.982 8.135 2.633 1.00 0.00 C ATOM 891 C PRO A 58 11.202 7.565 1.456 1.00 0.00 C ATOM 892 O PRO A 58 10.740 6.426 1.504 1.00 0.00 O ATOM 893 CB PRO A 58 13.035 7.130 3.123 1.00 0.00 C ATOM 894 CG PRO A 58 12.468 6.538 4.371 1.00 0.00 C ATOM 895 CD PRO A 58 11.600 7.604 4.976 1.00 0.00 C ATOM 0 HA PRO A 58 12.419 9.068 2.276 1.00 0.00 H new ATOM 0 HB2 PRO A 58 13.223 6.361 2.374 1.00 0.00 H new ATOM 0 HB3 PRO A 58 13.987 7.623 3.319 1.00 0.00 H new ATOM 0 HG2 PRO A 58 11.889 5.642 4.150 1.00 0.00 H new ATOM 0 HG3 PRO A 58 13.261 6.243 5.059 1.00 0.00 H new ATOM 0 HD2 PRO A 58 10.778 7.178 5.552 1.00 0.00 H new ATOM 0 HD3 PRO A 58 12.162 8.249 5.651 1.00 0.00 H new ATOM 903 N ASN A 59 11.049 8.371 0.406 1.00 0.00 N ATOM 904 CA ASN A 59 10.311 7.959 -0.788 1.00 0.00 C ATOM 905 C ASN A 59 10.636 6.517 -1.177 1.00 0.00 C ATOM 906 O ASN A 59 11.608 6.258 -1.887 1.00 0.00 O ATOM 907 CB ASN A 59 10.623 8.900 -1.952 1.00 0.00 C ATOM 908 CG ASN A 59 10.396 10.357 -1.593 1.00 0.00 C ATOM 909 OD1 ASN A 59 11.224 11.219 -1.893 1.00 0.00 O ATOM 910 ND2 ASN A 59 9.271 10.641 -0.946 1.00 0.00 N ATOM 0 H ASN A 59 11.428 9.317 0.358 1.00 0.00 H new ATOM 0 HA ASN A 59 9.247 8.013 -0.557 1.00 0.00 H new ATOM 0 HB2 ASN A 59 11.659 8.761 -2.260 1.00 0.00 H new ATOM 0 HB3 ASN A 59 9.999 8.637 -2.806 1.00 0.00 H new ATOM 0 HD21 ASN A 59 9.066 11.604 -0.678 1.00 0.00 H new ATOM 0 HD22 ASN A 59 8.612 9.896 -0.717 1.00 0.00 H new ATOM 917 N ALA A 60 9.815 5.589 -0.698 1.00 0.00 N ATOM 918 CA ALA A 60 10.005 4.173 -0.983 1.00 0.00 C ATOM 919 C ALA A 60 9.491 3.818 -2.373 1.00 0.00 C ATOM 920 O ALA A 60 10.178 3.156 -3.150 1.00 0.00 O ATOM 921 CB ALA A 60 9.311 3.327 0.075 1.00 0.00 C ATOM 0 H ALA A 60 9.008 5.794 -0.108 1.00 0.00 H new ATOM 0 HA ALA A 60 11.074 3.961 -0.958 1.00 0.00 H new ATOM 0 HB1 ALA A 60 9.460 2.271 -0.149 1.00 0.00 H new ATOM 0 HB2 ALA A 60 9.731 3.553 1.055 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.244 3.550 0.077 1.00 0.00 H new ATOM 927 N GLY A 61 8.277 4.265 -2.681 1.00 0.00 N ATOM 928 CA GLY A 61 7.693 3.987 -3.980 1.00 0.00 C ATOM 929 C GLY A 61 6.356 3.282 -3.878 1.00 0.00 C ATOM 930 O GLY A 61 6.129 2.269 -4.539 1.00 0.00 O ATOM 0 H GLY A 61 7.688 4.814 -2.055 1.00 0.00 H new ATOM 0 HA2 GLY A 61 7.566 4.922 -4.525 1.00 0.00 H new ATOM 0 HA3 GLY A 61 8.381 3.371 -4.560 1.00 0.00 H new ATOM 934 N LEU A 62 5.464 3.823 -3.054 1.00 0.00 N ATOM 935 CA LEU A 62 4.139 3.239 -2.878 1.00 0.00 C ATOM 936 C LEU A 62 3.397 3.199 -4.210 1.00 0.00 C ATOM 937 O LEU A 62 3.118 4.238 -4.809 1.00 0.00 O ATOM 938 CB LEU A 62 3.338 4.039 -1.847 1.00 0.00 C ATOM 939 CG LEU A 62 4.051 4.267 -0.512 1.00 0.00 C ATOM 940 CD1 LEU A 62 3.328 5.321 0.312 1.00 0.00 C ATOM 941 CD2 LEU A 62 4.157 2.964 0.266 1.00 0.00 C ATOM 0 H LEU A 62 5.634 4.662 -2.499 1.00 0.00 H new ATOM 0 HA LEU A 62 4.254 2.218 -2.513 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.085 5.008 -2.277 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.399 3.520 -1.656 1.00 0.00 H new ATOM 0 HG LEU A 62 5.058 4.628 -0.721 1.00 0.00 H new ATOM 0 HD11 LEU A 62 3.852 5.467 1.257 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.305 6.261 -0.239 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.308 4.991 0.510 1.00 0.00 H new ATOM 0 HD21 LEU A 62 4.667 3.146 1.212 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.158 2.574 0.461 1.00 0.00 H new ATOM 0 HD23 LEU A 62 4.723 2.237 -0.317 1.00 0.00 H new ATOM 953 N THR A 63 3.094 1.991 -4.679 1.00 0.00 N ATOM 954 CA THR A 63 2.403 1.816 -5.951 1.00 0.00 C ATOM 955 C THR A 63 0.902 2.054 -5.809 1.00 0.00 C ATOM 956 O THR A 63 0.092 1.173 -6.095 1.00 0.00 O ATOM 957 CB THR A 63 2.664 0.416 -6.507 1.00 0.00 C ATOM 958 OG1 THR A 63 3.864 -0.118 -5.977 1.00 0.00 O ATOM 959 CG2 THR A 63 2.772 0.381 -8.015 1.00 0.00 C ATOM 0 H THR A 63 3.317 1.120 -4.197 1.00 0.00 H new ATOM 0 HA THR A 63 2.795 2.557 -6.648 1.00 0.00 H new ATOM 0 HB THR A 63 1.801 -0.179 -6.208 1.00 0.00 H new ATOM 0 HG1 THR A 63 4.013 -1.015 -6.343 1.00 0.00 H new ATOM 0 HG21 THR A 63 2.957 -0.642 -8.343 1.00 0.00 H new ATOM 0 HG22 THR A 63 1.842 0.740 -8.455 1.00 0.00 H new ATOM 0 HG23 THR A 63 3.595 1.020 -8.336 1.00 0.00 H new ATOM 967 N ARG A 64 0.539 3.257 -5.384 1.00 0.00 N ATOM 968 CA ARG A 64 -0.865 3.618 -5.222 1.00 0.00 C ATOM 969 C ARG A 64 -1.574 2.671 -4.244 1.00 0.00 C ATOM 970 O ARG A 64 -1.072 2.415 -3.149 1.00 0.00 O ATOM 971 CB ARG A 64 -1.558 3.618 -6.589 1.00 0.00 C ATOM 972 CG ARG A 64 -0.789 4.377 -7.660 1.00 0.00 C ATOM 973 CD ARG A 64 -1.122 3.865 -9.054 1.00 0.00 C ATOM 974 NE ARG A 64 -1.891 4.840 -9.824 1.00 0.00 N ATOM 975 CZ ARG A 64 -3.200 5.031 -9.683 1.00 0.00 C ATOM 976 NH1 ARG A 64 -3.892 4.318 -8.802 1.00 0.00 N ATOM 977 NH2 ARG A 64 -3.821 5.938 -10.425 1.00 0.00 N ATOM 0 H ARG A 64 1.196 4.000 -5.145 1.00 0.00 H new ATOM 0 HA ARG A 64 -0.921 4.620 -4.798 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -1.699 2.588 -6.916 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -2.550 4.058 -6.485 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -1.025 5.439 -7.595 1.00 0.00 H new ATOM 0 HG3 ARG A 64 0.281 4.277 -7.481 1.00 0.00 H new ATOM 0 HD2 ARG A 64 -0.199 3.630 -9.584 1.00 0.00 H new ATOM 0 HD3 ARG A 64 -1.689 2.937 -8.974 1.00 0.00 H new ATOM 0 HE ARG A 64 -1.395 5.408 -10.511 1.00 0.00 H new ATOM 0 HH11 ARG A 64 -3.420 3.619 -8.228 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -4.895 4.469 -8.699 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -3.295 6.489 -11.103 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -4.825 6.085 -10.317 1.00 0.00 H new ATOM 991 N ASN A 65 -2.747 2.163 -4.631 1.00 0.00 N ATOM 992 CA ASN A 65 -3.518 1.265 -3.775 1.00 0.00 C ATOM 993 C ASN A 65 -3.179 -0.197 -4.049 1.00 0.00 C ATOM 994 O ASN A 65 -4.068 -1.047 -4.117 1.00 0.00 O ATOM 995 CB ASN A 65 -5.016 1.490 -3.998 1.00 0.00 C ATOM 996 CG ASN A 65 -5.426 1.254 -5.438 1.00 0.00 C ATOM 997 OD1 ASN A 65 -4.581 1.123 -6.323 1.00 0.00 O ATOM 998 ND2 ASN A 65 -6.731 1.197 -5.678 1.00 0.00 N ATOM 0 H ASN A 65 -3.182 2.360 -5.533 1.00 0.00 H new ATOM 0 HA ASN A 65 -3.259 1.488 -2.740 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -5.582 0.823 -3.348 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -5.274 2.509 -3.712 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -7.069 1.039 -6.627 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -7.396 1.311 -4.913 1.00 0.00 H new ATOM 1005 N TYR A 66 -1.896 -0.489 -4.213 1.00 0.00 N ATOM 1006 CA TYR A 66 -1.463 -1.853 -4.485 1.00 0.00 C ATOM 1007 C TYR A 66 -1.149 -2.616 -3.202 1.00 0.00 C ATOM 1008 O TYR A 66 0.018 -2.838 -2.887 1.00 0.00 O ATOM 1009 CB TYR A 66 -0.242 -1.848 -5.406 1.00 0.00 C ATOM 1010 CG TYR A 66 -0.580 -2.132 -6.850 1.00 0.00 C ATOM 1011 CD1 TYR A 66 -1.334 -3.246 -7.198 1.00 0.00 C ATOM 1012 CD2 TYR A 66 -0.147 -1.290 -7.866 1.00 0.00 C ATOM 1013 CE1 TYR A 66 -1.649 -3.511 -8.516 1.00 0.00 C ATOM 1014 CE2 TYR A 66 -0.457 -1.548 -9.187 1.00 0.00 C ATOM 1015 CZ TYR A 66 -1.208 -2.661 -9.508 1.00 0.00 C ATOM 1016 OH TYR A 66 -1.520 -2.922 -10.822 1.00 0.00 O ATOM 0 H TYR A 66 -1.141 0.195 -4.163 1.00 0.00 H new ATOM 0 HA TYR A 66 -2.287 -2.365 -4.981 1.00 0.00 H new ATOM 0 HB2 TYR A 66 0.250 -0.878 -5.340 1.00 0.00 H new ATOM 0 HB3 TYR A 66 0.472 -2.592 -5.054 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -1.680 -3.916 -6.425 1.00 0.00 H new ATOM 0 HD2 TYR A 66 0.442 -0.419 -7.619 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -2.238 -4.380 -8.769 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -0.114 -0.882 -9.965 1.00 0.00 H new ATOM 0 HH TYR A 66 -1.134 -2.226 -11.394 1.00 0.00 H new ATOM 1026 N CYS A 67 -2.203 -3.025 -2.481 1.00 0.00 N ATOM 1027 CA CYS A 67 -2.070 -3.791 -1.225 1.00 0.00 C ATOM 1028 C CYS A 67 -0.624 -3.869 -0.727 1.00 0.00 C ATOM 1029 O CYS A 67 0.211 -4.547 -1.325 1.00 0.00 O ATOM 1030 CB CYS A 67 -2.612 -5.206 -1.430 1.00 0.00 C ATOM 1031 SG CYS A 67 -2.425 -6.302 0.014 1.00 0.00 S ATOM 0 H CYS A 67 -3.170 -2.837 -2.747 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.646 -3.263 -0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.669 -5.143 -1.688 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.102 -5.657 -2.281 1.00 0.00 H new ATOM 1036 N ARG A 68 -0.336 -3.185 0.378 1.00 0.00 N ATOM 1037 CA ARG A 68 1.010 -3.196 0.939 1.00 0.00 C ATOM 1038 C ARG A 68 1.034 -2.580 2.333 1.00 0.00 C ATOM 1039 O ARG A 68 -0.008 -2.238 2.891 1.00 0.00 O ATOM 1040 CB ARG A 68 1.975 -2.450 0.016 1.00 0.00 C ATOM 1041 CG ARG A 68 1.631 -0.979 -0.169 1.00 0.00 C ATOM 1042 CD ARG A 68 1.667 -0.571 -1.634 1.00 0.00 C ATOM 1043 NE ARG A 68 2.790 -1.175 -2.349 1.00 0.00 N ATOM 1044 CZ ARG A 68 4.056 -0.789 -2.204 1.00 0.00 C ATOM 1045 NH1 ARG A 68 4.365 0.193 -1.366 1.00 0.00 N ATOM 1046 NH2 ARG A 68 5.015 -1.386 -2.896 1.00 0.00 N ATOM 0 H ARG A 68 -1.010 -2.622 0.897 1.00 0.00 H new ATOM 0 HA ARG A 68 1.329 -4.235 1.024 1.00 0.00 H new ATOM 0 HB2 ARG A 68 2.984 -2.530 0.419 1.00 0.00 H new ATOM 0 HB3 ARG A 68 1.982 -2.938 -0.959 1.00 0.00 H new ATOM 0 HG2 ARG A 68 0.639 -0.783 0.239 1.00 0.00 H new ATOM 0 HG3 ARG A 68 2.334 -0.367 0.396 1.00 0.00 H new ATOM 0 HD2 ARG A 68 0.733 -0.864 -2.114 1.00 0.00 H new ATOM 0 HD3 ARG A 68 1.735 0.515 -1.705 1.00 0.00 H new ATOM 0 HE ARG A 68 2.592 -1.937 -2.997 1.00 0.00 H new ATOM 0 HH11 ARG A 68 3.631 0.656 -0.830 1.00 0.00 H new ATOM 0 HH12 ARG A 68 5.336 0.485 -1.258 1.00 0.00 H new ATOM 0 HH21 ARG A 68 4.784 -2.142 -3.541 1.00 0.00 H new ATOM 0 HH22 ARG A 68 5.985 -1.090 -2.784 1.00 0.00 H new ATOM 1060 N ASN A 69 2.235 -2.447 2.890 1.00 0.00 N ATOM 1061 CA ASN A 69 2.402 -1.880 4.221 1.00 0.00 C ATOM 1062 C ASN A 69 3.715 -1.108 4.326 1.00 0.00 C ATOM 1063 O ASN A 69 4.693 -1.436 3.655 1.00 0.00 O ATOM 1064 CB ASN A 69 2.377 -2.992 5.271 1.00 0.00 C ATOM 1065 CG ASN A 69 3.304 -4.139 4.912 1.00 0.00 C ATOM 1066 OD1 ASN A 69 3.138 -5.271 5.584 1.00 0.00 O flip ATOM 1067 ND2 ASN A 69 4.161 -4.006 4.039 1.00 0.00 N flip ATOM 0 H ASN A 69 3.106 -2.725 2.438 1.00 0.00 H new ATOM 0 HA ASN A 69 1.578 -1.190 4.400 1.00 0.00 H new ATOM 0 HB2 ASN A 69 2.666 -2.582 6.239 1.00 0.00 H new ATOM 0 HB3 ASN A 69 1.359 -3.368 5.375 1.00 0.00 H new ATOM 0 HD21 ASN A 69 4.254 -3.117 3.547 1.00 0.00 H new ATOM 0 HD22 ASN A 69 4.778 -4.784 3.808 1.00 0.00 H new ATOM 1074 N PRO A 70 3.757 -0.075 5.183 1.00 0.00 N ATOM 1075 CA PRO A 70 4.958 0.737 5.383 1.00 0.00 C ATOM 1076 C PRO A 70 5.968 0.040 6.291 1.00 0.00 C ATOM 1077 O PRO A 70 7.168 0.297 6.218 1.00 0.00 O ATOM 1078 CB PRO A 70 4.414 1.995 6.052 1.00 0.00 C ATOM 1079 CG PRO A 70 3.224 1.526 6.820 1.00 0.00 C ATOM 1080 CD PRO A 70 2.639 0.378 6.035 1.00 0.00 C ATOM 0 HA PRO A 70 5.493 0.930 4.453 1.00 0.00 H new ATOM 0 HB2 PRO A 70 5.157 2.448 6.709 1.00 0.00 H new ATOM 0 HB3 PRO A 70 4.138 2.749 5.315 1.00 0.00 H new ATOM 0 HG2 PRO A 70 3.509 1.206 7.822 1.00 0.00 H new ATOM 0 HG3 PRO A 70 2.496 2.328 6.937 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.289 -0.418 6.692 1.00 0.00 H new ATOM 0 HD3 PRO A 70 1.785 0.697 5.438 1.00 0.00 H new ATOM 1088 N ASP A 71 5.464 -0.849 7.143 1.00 0.00 N ATOM 1089 CA ASP A 71 6.310 -1.593 8.068 1.00 0.00 C ATOM 1090 C ASP A 71 6.180 -3.095 7.822 1.00 0.00 C ATOM 1091 O ASP A 71 5.757 -3.521 6.747 1.00 0.00 O ATOM 1092 CB ASP A 71 5.935 -1.255 9.514 1.00 0.00 C ATOM 1093 CG ASP A 71 7.152 -1.080 10.400 1.00 0.00 C ATOM 1094 OD1 ASP A 71 8.099 -0.383 9.978 1.00 0.00 O ATOM 1095 OD2 ASP A 71 7.159 -1.640 11.517 1.00 0.00 O ATOM 0 H ASP A 71 4.471 -1.071 7.211 1.00 0.00 H new ATOM 0 HA ASP A 71 7.348 -1.306 7.899 1.00 0.00 H new ATOM 0 HB2 ASP A 71 5.343 -0.340 9.529 1.00 0.00 H new ATOM 0 HB3 ASP A 71 5.306 -2.048 9.918 1.00 0.00 H new ATOM 1100 N ALA A 72 6.546 -3.895 8.820 1.00 0.00 N ATOM 1101 CA ALA A 72 6.466 -5.347 8.701 1.00 0.00 C ATOM 1102 C ALA A 72 5.556 -5.942 9.771 1.00 0.00 C ATOM 1103 O ALA A 72 5.647 -5.584 10.946 1.00 0.00 O ATOM 1104 CB ALA A 72 7.856 -5.956 8.792 1.00 0.00 C ATOM 0 H ALA A 72 6.900 -3.563 9.717 1.00 0.00 H new ATOM 0 HA ALA A 72 6.036 -5.583 7.728 1.00 0.00 H new ATOM 0 HB1 ALA A 72 7.785 -7.040 8.702 1.00 0.00 H new ATOM 0 HB2 ALA A 72 8.478 -5.565 7.987 1.00 0.00 H new ATOM 0 HB3 ALA A 72 8.303 -5.700 9.753 1.00 0.00 H new ATOM 1110 N GLU A 73 4.679 -6.853 9.357 1.00 0.00 N ATOM 1111 CA GLU A 73 3.749 -7.501 10.277 1.00 0.00 C ATOM 1112 C GLU A 73 2.816 -8.451 9.526 1.00 0.00 C ATOM 1113 O GLU A 73 1.776 -8.036 9.015 1.00 0.00 O ATOM 1114 CB GLU A 73 2.936 -6.450 11.040 1.00 0.00 C ATOM 1115 CG GLU A 73 1.712 -7.009 11.751 1.00 0.00 C ATOM 1116 CD GLU A 73 1.430 -6.309 13.065 1.00 0.00 C ATOM 1117 OE1 GLU A 73 2.221 -6.485 14.015 1.00 0.00 O ATOM 1118 OE2 GLU A 73 0.415 -5.584 13.146 1.00 0.00 O ATOM 0 H GLU A 73 4.593 -7.160 8.388 1.00 0.00 H new ATOM 0 HA GLU A 73 4.328 -8.085 10.993 1.00 0.00 H new ATOM 0 HB2 GLU A 73 3.582 -5.969 11.775 1.00 0.00 H new ATOM 0 HB3 GLU A 73 2.616 -5.676 10.342 1.00 0.00 H new ATOM 0 HG2 GLU A 73 0.843 -6.914 11.100 1.00 0.00 H new ATOM 0 HG3 GLU A 73 1.858 -8.073 11.935 1.00 0.00 H new ATOM 1125 N ILE A 74 3.199 -9.727 9.470 1.00 0.00 N ATOM 1126 CA ILE A 74 2.412 -10.761 8.787 1.00 0.00 C ATOM 1127 C ILE A 74 1.816 -10.253 7.471 1.00 0.00 C ATOM 1128 O ILE A 74 2.445 -10.361 6.425 1.00 0.00 O ATOM 1129 CB ILE A 74 1.283 -11.325 9.681 1.00 0.00 C ATOM 1130 CG1 ILE A 74 0.836 -10.289 10.723 1.00 0.00 C ATOM 1131 CG2 ILE A 74 1.745 -12.611 10.352 1.00 0.00 C ATOM 1132 CD1 ILE A 74 -0.150 -10.831 11.740 1.00 0.00 C ATOM 0 H ILE A 74 4.059 -10.075 9.894 1.00 0.00 H new ATOM 0 HA ILE A 74 3.112 -11.567 8.566 1.00 0.00 H new ATOM 0 HB ILE A 74 0.421 -11.551 9.053 1.00 0.00 H new ATOM 0 HG12 ILE A 74 1.714 -9.912 11.247 1.00 0.00 H new ATOM 0 HG13 ILE A 74 0.384 -9.441 10.208 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.944 -13.002 10.980 1.00 0.00 H new ATOM 0 HG22 ILE A 74 2.001 -13.347 9.590 1.00 0.00 H new ATOM 0 HG23 ILE A 74 2.621 -12.406 10.967 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -0.419 -10.042 12.442 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -1.046 -11.181 11.227 1.00 0.00 H new ATOM 0 HD13 ILE A 74 0.305 -11.660 12.282 1.00 0.00 H new ATOM 1144 N ARG A 75 0.603 -9.705 7.526 1.00 0.00 N ATOM 1145 CA ARG A 75 -0.050 -9.191 6.327 1.00 0.00 C ATOM 1146 C ARG A 75 -0.011 -7.666 6.313 1.00 0.00 C ATOM 1147 O ARG A 75 0.257 -7.037 7.337 1.00 0.00 O ATOM 1148 CB ARG A 75 -1.504 -9.678 6.240 1.00 0.00 C ATOM 1149 CG ARG A 75 -1.864 -10.755 7.254 1.00 0.00 C ATOM 1150 CD ARG A 75 -2.295 -10.151 8.580 1.00 0.00 C ATOM 1151 NE ARG A 75 -3.512 -10.772 9.097 1.00 0.00 N ATOM 1152 CZ ARG A 75 -4.705 -10.653 8.521 1.00 0.00 C ATOM 1153 NH1 ARG A 75 -4.848 -9.938 7.413 1.00 0.00 N ATOM 1154 NH2 ARG A 75 -5.761 -11.251 9.056 1.00 0.00 N ATOM 0 H ARG A 75 0.057 -9.607 8.382 1.00 0.00 H new ATOM 0 HA ARG A 75 0.493 -9.569 5.461 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -2.169 -8.826 6.380 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -1.687 -10.064 5.237 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -2.668 -11.375 6.857 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -1.006 -11.408 7.412 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -1.492 -10.266 9.308 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -2.460 -9.081 8.454 1.00 0.00 H new ATOM 0 HE ARG A 75 -3.443 -11.329 9.949 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -4.040 -9.475 6.997 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -5.766 -9.851 6.977 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -5.658 -11.802 9.908 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -6.676 -11.160 8.615 1.00 0.00 H new ATOM 1168 N PRO A 76 -0.281 -7.046 5.153 1.00 0.00 N ATOM 1169 CA PRO A 76 -0.276 -5.588 5.027 1.00 0.00 C ATOM 1170 C PRO A 76 -1.430 -4.950 5.791 1.00 0.00 C ATOM 1171 O PRO A 76 -2.234 -5.648 6.408 1.00 0.00 O ATOM 1172 CB PRO A 76 -0.423 -5.352 3.524 1.00 0.00 C ATOM 1173 CG PRO A 76 -1.076 -6.586 3.002 1.00 0.00 C ATOM 1174 CD PRO A 76 -0.615 -7.713 3.883 1.00 0.00 C ATOM 0 HA PRO A 76 0.627 -5.142 5.444 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -1.028 -4.469 3.321 1.00 0.00 H new ATOM 0 HB3 PRO A 76 0.547 -5.189 3.053 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -2.162 -6.492 3.028 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -0.796 -6.765 1.964 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -1.395 -8.462 4.017 1.00 0.00 H new ATOM 0 HD3 PRO A 76 0.249 -8.225 3.460 1.00 0.00 H new ATOM 1182 N TRP A 77 -1.506 -3.625 5.756 1.00 0.00 N ATOM 1183 CA TRP A 77 -2.565 -2.913 6.464 1.00 0.00 C ATOM 1184 C TRP A 77 -2.751 -1.503 5.929 1.00 0.00 C ATOM 1185 O TRP A 77 -2.039 -0.578 6.321 1.00 0.00 O ATOM 1186 CB TRP A 77 -2.271 -2.870 7.970 1.00 0.00 C ATOM 1187 CG TRP A 77 -0.822 -3.071 8.308 1.00 0.00 C ATOM 1188 CD1 TRP A 77 -0.164 -4.263 8.422 1.00 0.00 C ATOM 1189 CD2 TRP A 77 0.147 -2.050 8.576 1.00 0.00 C ATOM 1190 NE1 TRP A 77 1.154 -4.044 8.740 1.00 0.00 N ATOM 1191 CE2 TRP A 77 1.369 -2.695 8.842 1.00 0.00 C ATOM 1192 CE3 TRP A 77 0.099 -0.654 8.617 1.00 0.00 C ATOM 1193 CZ2 TRP A 77 2.533 -1.992 9.143 1.00 0.00 C ATOM 1194 CZ3 TRP A 77 1.256 0.044 8.916 1.00 0.00 C ATOM 1195 CH2 TRP A 77 2.459 -0.625 9.176 1.00 0.00 C ATOM 0 H TRP A 77 -0.854 -3.026 5.250 1.00 0.00 H new ATOM 0 HA TRP A 77 -3.493 -3.460 6.296 1.00 0.00 H new ATOM 0 HB2 TRP A 77 -2.598 -1.909 8.368 1.00 0.00 H new ATOM 0 HB3 TRP A 77 -2.861 -3.639 8.469 1.00 0.00 H new ATOM 0 HD1 TRP A 77 -0.614 -5.235 8.283 1.00 0.00 H new ATOM 0 HE1 TRP A 77 1.859 -4.768 8.878 1.00 0.00 H new ATOM 0 HE3 TRP A 77 -0.824 -0.129 8.419 1.00 0.00 H new ATOM 0 HZ2 TRP A 77 3.461 -2.507 9.343 1.00 0.00 H new ATOM 0 HZ3 TRP A 77 1.231 1.123 8.949 1.00 0.00 H new ATOM 0 HH2 TRP A 77 3.345 -0.052 9.407 1.00 0.00 H new ATOM 1206 N CYS A 78 -3.728 -1.346 5.048 1.00 0.00 N ATOM 1207 CA CYS A 78 -4.031 -0.043 4.475 1.00 0.00 C ATOM 1208 C CYS A 78 -5.534 0.190 4.463 1.00 0.00 C ATOM 1209 O CYS A 78 -6.305 -0.646 4.938 1.00 0.00 O ATOM 1210 CB CYS A 78 -3.464 0.081 3.061 1.00 0.00 C ATOM 1211 SG CYS A 78 -3.561 -1.440 2.070 1.00 0.00 S ATOM 0 H CYS A 78 -4.324 -2.104 4.715 1.00 0.00 H new ATOM 0 HA CYS A 78 -3.560 0.719 5.096 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -3.998 0.874 2.538 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -2.421 0.389 3.128 1.00 0.00 H new ATOM 1216 N TYR A 79 -5.949 1.331 3.933 1.00 0.00 N ATOM 1217 CA TYR A 79 -7.363 1.671 3.878 1.00 0.00 C ATOM 1218 C TYR A 79 -8.014 1.078 2.632 1.00 0.00 C ATOM 1219 O TYR A 79 -7.456 0.181 2.000 1.00 0.00 O ATOM 1220 CB TYR A 79 -7.536 3.189 3.922 1.00 0.00 C ATOM 1221 CG TYR A 79 -6.946 3.839 5.162 1.00 0.00 C ATOM 1222 CD1 TYR A 79 -6.279 3.090 6.135 1.00 0.00 C ATOM 1223 CD2 TYR A 79 -7.058 5.210 5.361 1.00 0.00 C ATOM 1224 CE1 TYR A 79 -5.749 3.693 7.260 1.00 0.00 C ATOM 1225 CE2 TYR A 79 -6.528 5.817 6.485 1.00 0.00 C ATOM 1226 CZ TYR A 79 -5.876 5.055 7.429 1.00 0.00 C ATOM 1227 OH TYR A 79 -5.348 5.656 8.549 1.00 0.00 O ATOM 0 H TYR A 79 -5.328 2.036 3.536 1.00 0.00 H new ATOM 0 HA TYR A 79 -7.863 1.242 4.746 1.00 0.00 H new ATOM 0 HB2 TYR A 79 -7.069 3.624 3.038 1.00 0.00 H new ATOM 0 HB3 TYR A 79 -8.599 3.426 3.870 1.00 0.00 H new ATOM 0 HD1 TYR A 79 -6.176 2.023 6.006 1.00 0.00 H new ATOM 0 HD2 TYR A 79 -7.568 5.813 4.624 1.00 0.00 H new ATOM 0 HE1 TYR A 79 -5.238 3.100 8.003 1.00 0.00 H new ATOM 0 HE2 TYR A 79 -6.625 6.884 6.622 1.00 0.00 H new ATOM 0 HH TYR A 79 -5.522 6.620 8.516 1.00 0.00 H new ATOM 1237 N THR A 80 -9.203 1.565 2.285 1.00 0.00 N ATOM 1238 CA THR A 80 -9.918 1.056 1.124 1.00 0.00 C ATOM 1239 C THR A 80 -10.625 2.170 0.369 1.00 0.00 C ATOM 1240 O THR A 80 -10.696 3.305 0.833 1.00 0.00 O ATOM 1241 CB THR A 80 -10.938 -0.001 1.553 1.00 0.00 C ATOM 1242 OG1 THR A 80 -12.161 0.608 1.933 1.00 0.00 O ATOM 1243 CG2 THR A 80 -10.476 -0.854 2.716 1.00 0.00 C ATOM 0 H THR A 80 -9.687 2.307 2.790 1.00 0.00 H new ATOM 0 HA THR A 80 -9.183 0.606 0.457 1.00 0.00 H new ATOM 0 HB THR A 80 -11.064 -0.643 0.681 1.00 0.00 H new ATOM 0 HG1 THR A 80 -11.983 1.330 2.571 1.00 0.00 H new ATOM 0 HG21 THR A 80 -11.250 -1.580 2.964 1.00 0.00 H new ATOM 0 HG22 THR A 80 -9.561 -1.378 2.442 1.00 0.00 H new ATOM 0 HG23 THR A 80 -10.284 -0.218 3.580 1.00 0.00 H new ATOM 1251 N MET A 81 -11.157 1.828 -0.800 1.00 0.00 N ATOM 1252 CA MET A 81 -11.873 2.788 -1.628 1.00 0.00 C ATOM 1253 C MET A 81 -13.340 2.867 -1.213 1.00 0.00 C ATOM 1254 O MET A 81 -14.241 2.719 -2.038 1.00 0.00 O ATOM 1255 CB MET A 81 -11.758 2.395 -3.104 1.00 0.00 C ATOM 1256 CG MET A 81 -12.323 3.432 -4.064 1.00 0.00 C ATOM 1257 SD MET A 81 -11.664 5.088 -3.778 1.00 0.00 S ATOM 1258 CE MET A 81 -9.931 4.725 -3.507 1.00 0.00 C ATOM 0 H MET A 81 -11.105 0.889 -1.195 1.00 0.00 H new ATOM 0 HA MET A 81 -11.424 3.772 -1.488 1.00 0.00 H new ATOM 0 HB2 MET A 81 -10.708 2.226 -3.344 1.00 0.00 H new ATOM 0 HB3 MET A 81 -12.277 1.449 -3.260 1.00 0.00 H new ATOM 0 HG2 MET A 81 -12.102 3.130 -5.088 1.00 0.00 H new ATOM 0 HG3 MET A 81 -13.408 3.457 -3.966 1.00 0.00 H new ATOM 0 HE1 MET A 81 -9.360 5.653 -3.511 1.00 0.00 H new ATOM 0 HE2 MET A 81 -9.810 4.228 -2.544 1.00 0.00 H new ATOM 0 HE3 MET A 81 -9.568 4.072 -4.301 1.00 0.00 H new ATOM 1268 N ASP A 82 -13.567 3.100 0.077 1.00 0.00 N ATOM 1269 CA ASP A 82 -14.920 3.196 0.612 1.00 0.00 C ATOM 1270 C ASP A 82 -14.929 4.007 1.906 1.00 0.00 C ATOM 1271 O ASP A 82 -14.184 3.706 2.838 1.00 0.00 O ATOM 1272 CB ASP A 82 -15.487 1.798 0.871 1.00 0.00 C ATOM 1273 CG ASP A 82 -17.003 1.789 0.921 1.00 0.00 C ATOM 1274 OD1 ASP A 82 -17.576 2.606 1.672 1.00 0.00 O ATOM 1275 OD2 ASP A 82 -17.615 0.967 0.209 1.00 0.00 O ATOM 0 H ASP A 82 -12.830 3.226 0.771 1.00 0.00 H new ATOM 0 HA ASP A 82 -15.544 3.703 -0.123 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -15.148 1.120 0.087 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -15.093 1.418 1.813 1.00 0.00 H new ATOM 1280 N PRO A 83 -15.773 5.052 1.987 1.00 0.00 N ATOM 1281 CA PRO A 83 -15.864 5.899 3.178 1.00 0.00 C ATOM 1282 C PRO A 83 -16.676 5.249 4.295 1.00 0.00 C ATOM 1283 O PRO A 83 -17.646 5.826 4.787 1.00 0.00 O ATOM 1284 CB PRO A 83 -16.571 7.148 2.654 1.00 0.00 C ATOM 1285 CG PRO A 83 -17.439 6.649 1.552 1.00 0.00 C ATOM 1286 CD PRO A 83 -16.701 5.494 0.925 1.00 0.00 C ATOM 0 HA PRO A 83 -14.888 6.095 3.622 1.00 0.00 H new ATOM 0 HB2 PRO A 83 -17.159 7.629 3.436 1.00 0.00 H new ATOM 0 HB3 PRO A 83 -15.856 7.887 2.293 1.00 0.00 H new ATOM 0 HG2 PRO A 83 -18.409 6.330 1.934 1.00 0.00 H new ATOM 0 HG3 PRO A 83 -17.628 7.434 0.820 1.00 0.00 H new ATOM 0 HD2 PRO A 83 -17.383 4.696 0.631 1.00 0.00 H new ATOM 0 HD3 PRO A 83 -16.165 5.802 0.027 1.00 0.00 H new ATOM 1294 N SER A 84 -16.272 4.046 4.691 1.00 0.00 N ATOM 1295 CA SER A 84 -16.962 3.318 5.750 1.00 0.00 C ATOM 1296 C SER A 84 -16.063 2.240 6.348 1.00 0.00 C ATOM 1297 O SER A 84 -16.547 1.227 6.855 1.00 0.00 O ATOM 1298 CB SER A 84 -18.246 2.687 5.211 1.00 0.00 C ATOM 1299 OG SER A 84 -18.710 3.375 4.061 1.00 0.00 O ATOM 0 H SER A 84 -15.471 3.555 4.295 1.00 0.00 H new ATOM 0 HA SER A 84 -17.217 4.028 6.537 1.00 0.00 H new ATOM 0 HB2 SER A 84 -18.065 1.641 4.964 1.00 0.00 H new ATOM 0 HB3 SER A 84 -19.015 2.704 5.983 1.00 0.00 H new ATOM 0 HG SER A 84 -18.193 3.090 3.279 1.00 0.00 H new ATOM 1305 N VAL A 85 -14.754 2.462 6.288 1.00 0.00 N ATOM 1306 CA VAL A 85 -13.788 1.507 6.825 1.00 0.00 C ATOM 1307 C VAL A 85 -12.740 2.212 7.670 1.00 0.00 C ATOM 1308 O VAL A 85 -12.576 1.915 8.853 1.00 0.00 O ATOM 1309 CB VAL A 85 -13.051 0.734 5.712 1.00 0.00 C ATOM 1310 CG1 VAL A 85 -12.583 -0.622 6.218 1.00 0.00 C ATOM 1311 CG2 VAL A 85 -13.928 0.580 4.480 1.00 0.00 C ATOM 0 H VAL A 85 -14.336 3.295 5.873 1.00 0.00 H new ATOM 0 HA VAL A 85 -14.363 0.806 7.431 1.00 0.00 H new ATOM 0 HB VAL A 85 -12.173 1.312 5.425 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -12.066 -1.150 5.417 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -11.903 -0.482 7.058 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -13.444 -1.207 6.541 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -13.383 0.031 3.712 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -14.833 0.033 4.744 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -14.198 1.565 4.100 1.00 0.00 H new ATOM 1321 N ARG A 86 -12.013 3.131 7.035 1.00 0.00 N ATOM 1322 CA ARG A 86 -10.946 3.884 7.691 1.00 0.00 C ATOM 1323 C ARG A 86 -9.635 3.105 7.619 1.00 0.00 C ATOM 1324 O ARG A 86 -8.561 3.691 7.477 1.00 0.00 O ATOM 1325 CB ARG A 86 -11.295 4.197 9.150 1.00 0.00 C ATOM 1326 CG ARG A 86 -10.523 5.374 9.722 1.00 0.00 C ATOM 1327 CD ARG A 86 -10.891 6.676 9.026 1.00 0.00 C ATOM 1328 NE ARG A 86 -9.709 7.449 8.654 1.00 0.00 N ATOM 1329 CZ ARG A 86 -8.859 7.975 9.533 1.00 0.00 C ATOM 1330 NH1 ARG A 86 -9.057 7.814 10.835 1.00 0.00 N ATOM 1331 NH2 ARG A 86 -7.807 8.664 9.110 1.00 0.00 N ATOM 0 H ARG A 86 -12.147 3.374 6.053 1.00 0.00 H new ATOM 0 HA ARG A 86 -10.832 4.832 7.165 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -12.363 4.404 9.223 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -11.099 3.314 9.759 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -10.728 5.460 10.789 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -9.453 5.194 9.617 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -11.477 6.457 8.133 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -11.523 7.273 9.684 1.00 0.00 H new ATOM 0 HE ARG A 86 -9.524 7.594 7.662 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -9.864 7.285 11.167 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -8.403 8.219 11.504 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -7.649 8.791 8.110 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -7.156 9.067 9.784 1.00 0.00 H new ATOM 1345 N TRP A 87 -9.735 1.780 7.708 1.00 0.00 N ATOM 1346 CA TRP A 87 -8.564 0.915 7.640 1.00 0.00 C ATOM 1347 C TRP A 87 -8.984 -0.533 7.381 1.00 0.00 C ATOM 1348 O TRP A 87 -10.106 -0.930 7.695 1.00 0.00 O ATOM 1349 CB TRP A 87 -7.734 1.041 8.929 1.00 0.00 C ATOM 1350 CG TRP A 87 -7.577 -0.235 9.702 1.00 0.00 C ATOM 1351 CD1 TRP A 87 -8.574 -1.013 10.214 1.00 0.00 C ATOM 1352 CD2 TRP A 87 -6.346 -0.872 10.052 1.00 0.00 C ATOM 1353 NE1 TRP A 87 -8.037 -2.102 10.855 1.00 0.00 N ATOM 1354 CE2 TRP A 87 -6.671 -2.037 10.770 1.00 0.00 C ATOM 1355 CE3 TRP A 87 -5.000 -0.574 9.824 1.00 0.00 C ATOM 1356 CZ2 TRP A 87 -5.699 -2.899 11.261 1.00 0.00 C ATOM 1357 CZ3 TRP A 87 -4.035 -1.432 10.314 1.00 0.00 C ATOM 1358 CH2 TRP A 87 -4.389 -2.583 11.025 1.00 0.00 C ATOM 0 H TRP A 87 -10.618 1.283 7.828 1.00 0.00 H new ATOM 0 HA TRP A 87 -7.937 1.231 6.807 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -6.744 1.418 8.672 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -8.201 1.785 9.574 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -9.630 -0.803 10.128 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -8.568 -2.839 11.319 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -4.719 0.312 9.274 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -5.968 -3.789 11.811 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -2.991 -1.211 10.146 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -3.612 -3.236 11.395 1.00 0.00 H new ATOM 1369 N GLU A 88 -8.076 -1.317 6.812 1.00 0.00 N ATOM 1370 CA GLU A 88 -8.344 -2.718 6.516 1.00 0.00 C ATOM 1371 C GLU A 88 -7.043 -3.479 6.295 1.00 0.00 C ATOM 1372 O GLU A 88 -5.981 -2.875 6.138 1.00 0.00 O ATOM 1373 CB GLU A 88 -9.235 -2.842 5.280 1.00 0.00 C ATOM 1374 CG GLU A 88 -10.693 -3.120 5.607 1.00 0.00 C ATOM 1375 CD GLU A 88 -11.031 -4.598 5.551 1.00 0.00 C ATOM 1376 OE1 GLU A 88 -10.413 -5.375 6.309 1.00 0.00 O ATOM 1377 OE2 GLU A 88 -11.912 -4.976 4.752 1.00 0.00 O ATOM 0 H GLU A 88 -7.143 -1.003 6.545 1.00 0.00 H new ATOM 0 HA GLU A 88 -8.863 -3.152 7.371 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -9.170 -1.920 4.702 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -8.854 -3.643 4.647 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -10.918 -2.737 6.602 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -11.329 -2.579 4.906 1.00 0.00 H new ATOM 1384 N TYR A 89 -7.127 -4.804 6.274 1.00 0.00 N ATOM 1385 CA TYR A 89 -5.948 -5.633 6.059 1.00 0.00 C ATOM 1386 C TYR A 89 -5.756 -5.926 4.565 1.00 0.00 C ATOM 1387 O TYR A 89 -5.564 -5.005 3.772 1.00 0.00 O ATOM 1388 CB TYR A 89 -6.051 -6.928 6.872 1.00 0.00 C ATOM 1389 CG TYR A 89 -5.844 -6.720 8.351 1.00 0.00 C ATOM 1390 CD1 TYR A 89 -6.706 -5.919 9.084 1.00 0.00 C ATOM 1391 CD2 TYR A 89 -4.782 -7.323 9.012 1.00 0.00 C ATOM 1392 CE1 TYR A 89 -6.517 -5.719 10.434 1.00 0.00 C ATOM 1393 CE2 TYR A 89 -4.585 -7.131 10.365 1.00 0.00 C ATOM 1394 CZ TYR A 89 -5.456 -6.328 11.073 1.00 0.00 C ATOM 1395 OH TYR A 89 -5.264 -6.134 12.422 1.00 0.00 O ATOM 0 H TYR A 89 -7.995 -5.325 6.403 1.00 0.00 H new ATOM 0 HA TYR A 89 -5.070 -5.087 6.404 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -7.032 -7.375 6.708 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -5.311 -7.639 6.505 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -7.540 -5.444 8.588 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -4.100 -7.952 8.459 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -7.196 -5.089 10.989 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -3.755 -7.606 10.866 1.00 0.00 H new ATOM 0 HH TYR A 89 -4.474 -6.634 12.715 1.00 0.00 H new ATOM 1405 N CYS A 90 -5.817 -7.203 4.185 1.00 0.00 N ATOM 1406 CA CYS A 90 -5.655 -7.603 2.794 1.00 0.00 C ATOM 1407 C CYS A 90 -5.726 -9.119 2.673 1.00 0.00 C ATOM 1408 O CYS A 90 -5.244 -9.836 3.548 1.00 0.00 O ATOM 1409 CB CYS A 90 -4.323 -7.106 2.235 1.00 0.00 C ATOM 1410 SG CYS A 90 -4.325 -6.878 0.428 1.00 0.00 S ATOM 0 H CYS A 90 -5.978 -7.979 4.828 1.00 0.00 H new ATOM 0 HA CYS A 90 -6.464 -7.155 2.217 1.00 0.00 H new ATOM 0 HB2 CYS A 90 -4.070 -6.159 2.711 1.00 0.00 H new ATOM 0 HB3 CYS A 90 -3.540 -7.816 2.502 1.00 0.00 H new ATOM 1415 N ASN A 91 -6.325 -9.610 1.589 1.00 0.00 N ATOM 1416 CA ASN A 91 -6.446 -11.055 1.374 1.00 0.00 C ATOM 1417 C ASN A 91 -5.098 -11.741 1.580 1.00 0.00 C ATOM 1418 O ASN A 91 -4.292 -11.848 0.657 1.00 0.00 O ATOM 1419 CB ASN A 91 -6.987 -11.376 -0.024 1.00 0.00 C ATOM 1420 CG ASN A 91 -6.694 -10.295 -1.049 1.00 0.00 C ATOM 1421 OD1 ASN A 91 -7.524 -9.996 -1.907 1.00 0.00 O ATOM 1422 ND2 ASN A 91 -5.510 -9.702 -0.964 1.00 0.00 N ATOM 0 H ASN A 91 -6.732 -9.036 0.850 1.00 0.00 H new ATOM 0 HA ASN A 91 -7.158 -11.435 2.107 1.00 0.00 H new ATOM 0 HB2 ASN A 91 -6.554 -12.316 -0.365 1.00 0.00 H new ATOM 0 HB3 ASN A 91 -8.065 -11.525 0.037 1.00 0.00 H new ATOM 0 HD21 ASN A 91 -5.259 -8.968 -1.626 1.00 0.00 H new ATOM 0 HD22 ASN A 91 -4.851 -9.981 -0.237 1.00 0.00 H new ATOM 1429 N LEU A 92 -4.868 -12.196 2.806 1.00 0.00 N ATOM 1430 CA LEU A 92 -3.631 -12.863 3.172 1.00 0.00 C ATOM 1431 C LEU A 92 -3.832 -13.677 4.445 1.00 0.00 C ATOM 1432 O LEU A 92 -4.074 -13.125 5.518 1.00 0.00 O ATOM 1433 CB LEU A 92 -2.518 -11.833 3.380 1.00 0.00 C ATOM 1434 CG LEU A 92 -1.597 -11.622 2.176 1.00 0.00 C ATOM 1435 CD1 LEU A 92 -2.093 -10.473 1.313 1.00 0.00 C ATOM 1436 CD2 LEU A 92 -0.171 -11.367 2.640 1.00 0.00 C ATOM 0 H LEU A 92 -5.536 -12.111 3.572 1.00 0.00 H new ATOM 0 HA LEU A 92 -3.343 -13.535 2.364 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -2.972 -10.878 3.642 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -1.912 -12.142 4.232 1.00 0.00 H new ATOM 0 HG LEU A 92 -1.608 -12.529 1.571 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -1.423 -10.341 0.463 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -3.097 -10.696 0.953 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -2.115 -9.557 1.904 1.00 0.00 H new ATOM 0 HD21 LEU A 92 0.473 -11.219 1.773 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -0.146 -10.476 3.267 1.00 0.00 H new ATOM 0 HD23 LEU A 92 0.184 -12.224 3.213 1.00 0.00 H new ATOM 1448 N THR A 93 -3.728 -14.989 4.314 1.00 0.00 N ATOM 1449 CA THR A 93 -3.893 -15.893 5.444 1.00 0.00 C ATOM 1450 C THR A 93 -2.917 -17.052 5.354 1.00 0.00 C ATOM 1451 O THR A 93 -2.393 -17.360 4.287 1.00 0.00 O ATOM 1452 CB THR A 93 -5.326 -16.432 5.515 1.00 0.00 C ATOM 1453 OG1 THR A 93 -5.661 -17.156 4.347 1.00 0.00 O ATOM 1454 CG2 THR A 93 -6.357 -15.346 5.701 1.00 0.00 C ATOM 0 H THR A 93 -3.528 -15.456 3.430 1.00 0.00 H new ATOM 0 HA THR A 93 -3.688 -15.324 6.351 1.00 0.00 H new ATOM 0 HB THR A 93 -5.343 -17.084 6.388 1.00 0.00 H new ATOM 0 HG1 THR A 93 -6.282 -16.629 3.802 1.00 0.00 H new ATOM 0 HG21 THR A 93 -7.351 -15.791 5.744 1.00 0.00 H new ATOM 0 HG22 THR A 93 -6.159 -14.811 6.630 1.00 0.00 H new ATOM 0 HG23 THR A 93 -6.307 -14.650 4.864 1.00 0.00 H new ATOM 1462 N ARG A 94 -2.677 -17.694 6.481 1.00 0.00 N ATOM 1463 CA ARG A 94 -1.762 -18.818 6.531 1.00 0.00 C ATOM 1464 C ARG A 94 -2.268 -19.964 5.658 1.00 0.00 C ATOM 1465 O ARG A 94 -3.293 -20.577 5.952 1.00 0.00 O ATOM 1466 CB ARG A 94 -1.616 -19.278 7.976 1.00 0.00 C ATOM 1467 CG ARG A 94 -0.572 -18.498 8.757 1.00 0.00 C ATOM 1468 CD ARG A 94 0.835 -18.789 8.263 1.00 0.00 C ATOM 1469 NE ARG A 94 1.202 -20.190 8.448 1.00 0.00 N ATOM 1470 CZ ARG A 94 1.469 -20.736 9.632 1.00 0.00 C ATOM 1471 NH1 ARG A 94 1.411 -20.003 10.737 1.00 0.00 N ATOM 1472 NH2 ARG A 94 1.794 -22.020 9.712 1.00 0.00 N ATOM 0 H ARG A 94 -3.104 -17.456 7.376 1.00 0.00 H new ATOM 0 HA ARG A 94 -0.790 -18.507 6.147 1.00 0.00 H new ATOM 0 HB2 ARG A 94 -2.579 -19.184 8.478 1.00 0.00 H new ATOM 0 HB3 ARG A 94 -1.352 -20.335 7.988 1.00 0.00 H new ATOM 0 HG2 ARG A 94 -0.775 -17.431 8.669 1.00 0.00 H new ATOM 0 HG3 ARG A 94 -0.645 -18.751 9.815 1.00 0.00 H new ATOM 0 HD2 ARG A 94 0.908 -18.532 7.206 1.00 0.00 H new ATOM 0 HD3 ARG A 94 1.544 -18.155 8.795 1.00 0.00 H new ATOM 0 HE ARG A 94 1.257 -20.785 7.621 1.00 0.00 H new ATOM 0 HH11 ARG A 94 1.161 -19.016 10.682 1.00 0.00 H new ATOM 0 HH12 ARG A 94 1.617 -20.427 11.642 1.00 0.00 H new ATOM 0 HH21 ARG A 94 1.839 -22.588 8.866 1.00 0.00 H new ATOM 0 HH22 ARG A 94 1.999 -22.439 10.619 1.00 0.00 H new ATOM 1486 N CYS A 95 -1.543 -20.242 4.576 1.00 0.00 N ATOM 1487 CA CYS A 95 -1.921 -21.309 3.654 1.00 0.00 C ATOM 1488 C CYS A 95 -1.459 -22.674 4.163 1.00 0.00 C ATOM 1489 O CYS A 95 -2.279 -23.545 4.447 1.00 0.00 O ATOM 1490 CB CYS A 95 -1.352 -21.039 2.256 1.00 0.00 C ATOM 1491 SG CYS A 95 -2.564 -21.248 0.908 1.00 0.00 S ATOM 0 H CYS A 95 -0.692 -19.743 4.317 1.00 0.00 H new ATOM 0 HA CYS A 95 -3.009 -21.325 3.592 1.00 0.00 H new ATOM 0 HB2 CYS A 95 -0.961 -20.022 2.224 1.00 0.00 H new ATOM 0 HB3 CYS A 95 -0.511 -21.710 2.082 1.00 0.00 H new