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 165:sc= -7.58! (180deg=-8.53!) USER MOD Set 1.2: A 50 HIS : no HE2:sc= -10.8! C(o=-18!,f=-21!) USER MOD Set 2.1: A 40 GLN : amide:sc= -0.916 X(o=-8,f=-8.5) USER MOD Set 2.2: A 48 HIS : no HE2:sc= -7.1 K(o=-8,f=-9.7!) USER MOD Set 3.1: A 41 SER OG : rot 180:sc= -0.0676 USER MOD Set 3.2: A 44 SER OG : rot 33:sc= 1.15 USER MOD Single : A 19 TYR OH : rot -124:sc= -6.33! USER MOD Single : A 24 GLN : amide:sc= -3.38 K(o=-3.4,f=-4.1!) USER MOD Single : A 25 SER OG : rot -42:sc= 0.897 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0101 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.14 USER MOD Single : A 33 THR OG1 : rot 160:sc= -0.887 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0.283 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -1.61 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 127:sc= -3.21 USER MOD Single : A 59 ASN : amide:sc= -0.438 X(o=-0.44,f=-0.17) USER MOD Single : A 63 THR OG1 : rot -170:sc= -1.58 USER MOD Single : A 65 ASN : amide:sc= -1.29 K(o=-1.3,f=-3.2) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 ASN :FLIP amide:sc= -3.2 F(o=-5.5,f=-3.2) USER MOD Single : A 79 TYR OH : rot 126:sc= 0.18 USER MOD Single : A 80 THR OG1 : rot -37:sc= -1.52 USER MOD Single : A 81 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 84 SER OG : rot 180:sc= 0.11 USER MOD Single : A 89 TYR OH : rot 180:sc= -0.177 USER MOD Single : A 91 ASN :FLIP amide:sc= -8.84! C(o=-11!,f=-8.8!) USER MOD Single : A 93 THR OG1 : rot -104:sc= -3.1! USER MOD ----------------------------------------------------------------- ATOM 235 N ASP A 17 -8.470 -14.978 0.160 1.00 0.00 N ATOM 236 CA ASP A 17 -7.127 -15.302 -0.307 1.00 0.00 C ATOM 237 C ASP A 17 -6.373 -16.105 0.743 1.00 0.00 C ATOM 238 O ASP A 17 -6.766 -16.123 1.904 1.00 0.00 O ATOM 239 CB ASP A 17 -6.358 -14.023 -0.640 1.00 0.00 C ATOM 240 CG ASP A 17 -6.084 -13.883 -2.125 1.00 0.00 C ATOM 241 OD1 ASP A 17 -7.054 -13.707 -2.892 1.00 0.00 O ATOM 242 OD2 ASP A 17 -4.901 -13.948 -2.518 1.00 0.00 O ATOM 0 HA ASP A 17 -7.215 -15.907 -1.210 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -6.927 -13.160 -0.295 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.413 -14.019 -0.097 1.00 0.00 H new ATOM 247 N CYS A 18 -5.291 -16.763 0.329 1.00 0.00 N ATOM 248 CA CYS A 18 -4.477 -17.566 1.237 1.00 0.00 C ATOM 249 C CYS A 18 -3.184 -16.836 1.605 1.00 0.00 C ATOM 250 O CYS A 18 -2.909 -15.742 1.109 1.00 0.00 O ATOM 251 CB CYS A 18 -4.143 -18.917 0.612 1.00 0.00 C ATOM 252 SG CYS A 18 -4.791 -20.347 1.537 1.00 0.00 S ATOM 0 H CYS A 18 -4.957 -16.755 -0.635 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.058 -17.728 2.145 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.541 -18.944 -0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.060 -19.010 0.532 1.00 0.00 H new ATOM 257 N TYR A 19 -2.404 -17.453 2.482 1.00 0.00 N ATOM 258 CA TYR A 19 -1.144 -16.888 2.941 1.00 0.00 C ATOM 259 C TYR A 19 0.019 -17.697 2.376 1.00 0.00 C ATOM 260 O TYR A 19 -0.130 -18.884 2.095 1.00 0.00 O ATOM 261 CB TYR A 19 -1.083 -16.920 4.469 1.00 0.00 C ATOM 262 CG TYR A 19 -1.309 -15.584 5.136 1.00 0.00 C ATOM 263 CD1 TYR A 19 -0.470 -14.505 4.885 1.00 0.00 C ATOM 264 CD2 TYR A 19 -2.356 -15.407 6.030 1.00 0.00 C ATOM 265 CE1 TYR A 19 -0.671 -13.287 5.504 1.00 0.00 C ATOM 266 CE2 TYR A 19 -2.562 -14.194 6.656 1.00 0.00 C ATOM 267 CZ TYR A 19 -1.719 -13.138 6.389 1.00 0.00 C ATOM 268 OH TYR A 19 -1.921 -11.932 7.015 1.00 0.00 O ATOM 0 H TYR A 19 -2.627 -18.359 2.895 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.074 -15.856 2.597 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.830 -17.625 4.835 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -0.109 -17.303 4.773 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.352 -14.621 4.195 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.021 -16.232 6.239 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.012 -12.457 5.297 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.380 -14.074 7.351 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.925 -12.064 7.986 1.00 0.00 H new ATOM 278 N ARG A 20 1.176 -17.063 2.225 1.00 0.00 N ATOM 279 CA ARG A 20 2.347 -17.757 1.703 1.00 0.00 C ATOM 280 C ARG A 20 3.632 -17.021 2.063 1.00 0.00 C ATOM 281 O ARG A 20 3.819 -15.860 1.696 1.00 0.00 O ATOM 282 CB ARG A 20 2.236 -17.924 0.187 1.00 0.00 C ATOM 283 CG ARG A 20 1.170 -18.925 -0.236 1.00 0.00 C ATOM 284 CD ARG A 20 1.451 -19.485 -1.620 1.00 0.00 C ATOM 285 NE ARG A 20 0.303 -20.209 -2.162 1.00 0.00 N ATOM 286 CZ ARG A 20 0.338 -20.922 -3.285 1.00 0.00 C ATOM 287 NH1 ARG A 20 1.460 -21.009 -3.990 1.00 0.00 N ATOM 288 NH2 ARG A 20 -0.752 -21.551 -3.705 1.00 0.00 N ATOM 0 H ARG A 20 1.328 -16.081 2.454 1.00 0.00 H new ATOM 0 HA ARG A 20 2.385 -18.744 2.164 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.013 -16.956 -0.262 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.201 -18.244 -0.207 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.128 -19.740 0.486 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.193 -18.442 -0.229 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.716 -18.670 -2.294 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.311 -20.153 -1.573 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.577 -20.165 -1.649 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.301 -20.528 -3.671 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.481 -21.557 -4.850 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.616 -21.488 -3.167 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.726 -22.098 -4.566 1.00 0.00 H new ATOM 302 N GLY A 21 4.513 -17.704 2.788 1.00 0.00 N ATOM 303 CA GLY A 21 5.770 -17.103 3.193 1.00 0.00 C ATOM 304 C GLY A 21 5.566 -15.853 4.024 1.00 0.00 C ATOM 305 O GLY A 21 5.530 -15.913 5.253 1.00 0.00 O ATOM 0 H GLY A 21 4.378 -18.665 3.102 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.349 -17.827 3.766 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.355 -16.857 2.307 1.00 0.00 H new ATOM 309 N ASP A 22 5.425 -14.721 3.348 1.00 0.00 N ATOM 310 CA ASP A 22 5.213 -13.448 4.022 1.00 0.00 C ATOM 311 C ASP A 22 4.388 -12.513 3.149 1.00 0.00 C ATOM 312 O ASP A 22 4.923 -11.837 2.271 1.00 0.00 O ATOM 313 CB ASP A 22 6.551 -12.792 4.366 1.00 0.00 C ATOM 314 CG ASP A 22 7.477 -13.724 5.124 1.00 0.00 C ATOM 315 OD1 ASP A 22 8.035 -14.647 4.495 1.00 0.00 O ATOM 316 OD2 ASP A 22 7.640 -13.533 6.348 1.00 0.00 O ATOM 0 H ASP A 22 5.454 -14.659 2.330 1.00 0.00 H new ATOM 0 HA ASP A 22 4.668 -13.640 4.946 1.00 0.00 H new ATOM 0 HB2 ASP A 22 7.040 -12.468 3.447 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.371 -11.899 4.964 1.00 0.00 H new ATOM 321 N GLY A 23 3.078 -12.485 3.392 1.00 0.00 N ATOM 322 CA GLY A 23 2.188 -11.631 2.619 1.00 0.00 C ATOM 323 C GLY A 23 2.788 -10.267 2.324 1.00 0.00 C ATOM 324 O GLY A 23 2.521 -9.678 1.275 1.00 0.00 O ATOM 0 H GLY A 23 2.616 -13.040 4.112 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.943 -12.126 1.679 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.253 -11.501 3.164 1.00 0.00 H new ATOM 328 N GLN A 24 3.602 -9.768 3.249 1.00 0.00 N ATOM 329 CA GLN A 24 4.246 -8.469 3.080 1.00 0.00 C ATOM 330 C GLN A 24 5.089 -8.437 1.807 1.00 0.00 C ATOM 331 O GLN A 24 4.759 -7.734 0.852 1.00 0.00 O ATOM 332 CB GLN A 24 5.117 -8.127 4.298 1.00 0.00 C ATOM 333 CG GLN A 24 5.851 -9.319 4.900 1.00 0.00 C ATOM 334 CD GLN A 24 5.427 -9.606 6.326 1.00 0.00 C ATOM 335 OE1 GLN A 24 4.601 -10.484 6.577 1.00 0.00 O ATOM 336 NE2 GLN A 24 5.990 -8.863 7.273 1.00 0.00 N ATOM 0 H GLN A 24 3.831 -10.242 4.122 1.00 0.00 H new ATOM 0 HA GLN A 24 3.460 -7.719 2.993 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.849 -7.374 4.006 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.487 -7.678 5.066 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.668 -10.201 4.286 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.924 -9.130 4.875 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.670 -8.146 7.021 1.00 0.00 H new ATOM 0 HE22 GLN A 24 5.742 -9.010 8.251 1.00 0.00 H new ATOM 345 N SER A 25 6.178 -9.205 1.795 1.00 0.00 N ATOM 346 CA SER A 25 7.066 -9.267 0.639 1.00 0.00 C ATOM 347 C SER A 25 7.516 -7.872 0.203 1.00 0.00 C ATOM 348 O SER A 25 7.899 -7.668 -0.948 1.00 0.00 O ATOM 349 CB SER A 25 6.370 -9.974 -0.525 1.00 0.00 C ATOM 350 OG SER A 25 7.257 -10.161 -1.614 1.00 0.00 O ATOM 0 H SER A 25 6.465 -9.794 2.577 1.00 0.00 H new ATOM 0 HA SER A 25 7.951 -9.833 0.931 1.00 0.00 H new ATOM 0 HB2 SER A 25 5.989 -10.940 -0.192 1.00 0.00 H new ATOM 0 HB3 SER A 25 5.511 -9.387 -0.849 1.00 0.00 H new ATOM 0 HG SER A 25 7.795 -9.352 -1.740 1.00 0.00 H new ATOM 356 N TYR A 26 7.467 -6.917 1.128 1.00 0.00 N ATOM 357 CA TYR A 26 7.870 -5.544 0.835 1.00 0.00 C ATOM 358 C TYR A 26 7.166 -5.013 -0.413 1.00 0.00 C ATOM 359 O TYR A 26 7.662 -4.103 -1.075 1.00 0.00 O ATOM 360 CB TYR A 26 9.386 -5.468 0.647 1.00 0.00 C ATOM 361 CG TYR A 26 9.965 -4.101 0.938 1.00 0.00 C ATOM 362 CD1 TYR A 26 9.596 -3.398 2.079 1.00 0.00 C ATOM 363 CD2 TYR A 26 10.880 -3.514 0.074 1.00 0.00 C ATOM 364 CE1 TYR A 26 10.124 -2.149 2.348 1.00 0.00 C ATOM 365 CE2 TYR A 26 11.412 -2.267 0.337 1.00 0.00 C ATOM 366 CZ TYR A 26 11.030 -1.588 1.474 1.00 0.00 C ATOM 367 OH TYR A 26 11.556 -0.346 1.740 1.00 0.00 O ATOM 0 H TYR A 26 7.152 -7.068 2.086 1.00 0.00 H new ATOM 0 HA TYR A 26 7.578 -4.922 1.681 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.862 -6.201 1.299 1.00 0.00 H new ATOM 0 HB3 TYR A 26 9.631 -5.746 -0.378 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.886 -3.834 2.766 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.181 -4.042 -0.819 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.828 -1.615 3.239 1.00 0.00 H new ATOM 0 HE2 TYR A 26 12.124 -1.826 -0.345 1.00 0.00 H new ATOM 0 HH TYR A 26 12.179 -0.095 1.027 1.00 0.00 H new ATOM 377 N ARG A 27 6.005 -5.585 -0.726 1.00 0.00 N ATOM 378 CA ARG A 27 5.234 -5.167 -1.894 1.00 0.00 C ATOM 379 C ARG A 27 3.976 -6.020 -2.045 1.00 0.00 C ATOM 380 O ARG A 27 3.701 -6.889 -1.218 1.00 0.00 O ATOM 381 CB ARG A 27 6.082 -5.264 -3.164 1.00 0.00 C ATOM 382 CG ARG A 27 6.702 -6.636 -3.382 1.00 0.00 C ATOM 383 CD ARG A 27 8.219 -6.563 -3.430 1.00 0.00 C ATOM 384 NE ARG A 27 8.825 -7.884 -3.580 1.00 0.00 N ATOM 385 CZ ARG A 27 8.906 -8.536 -4.738 1.00 0.00 C ATOM 386 NH1 ARG A 27 8.422 -7.994 -5.848 1.00 0.00 N ATOM 387 NH2 ARG A 27 9.474 -9.735 -4.786 1.00 0.00 N ATOM 0 H ARG A 27 5.578 -6.339 -0.187 1.00 0.00 H new ATOM 0 HA ARG A 27 4.938 -4.128 -1.746 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.461 -5.015 -4.025 1.00 0.00 H new ATOM 0 HB3 ARG A 27 6.877 -4.519 -3.118 1.00 0.00 H new ATOM 0 HG2 ARG A 27 6.395 -7.306 -2.579 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.328 -7.061 -4.313 1.00 0.00 H new ATOM 0 HD2 ARG A 27 8.525 -5.927 -4.260 1.00 0.00 H new ATOM 0 HD3 ARG A 27 8.589 -6.096 -2.517 1.00 0.00 H new ATOM 0 HE ARG A 27 9.209 -8.333 -2.748 1.00 0.00 H new ATOM 0 HH11 ARG A 27 7.985 -7.073 -5.817 1.00 0.00 H new ATOM 0 HH12 ARG A 27 8.487 -8.498 -6.732 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.848 -10.156 -3.936 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.536 -10.235 -5.673 1.00 0.00 H new ATOM 401 N GLY A 28 3.219 -5.765 -3.106 1.00 0.00 N ATOM 402 CA GLY A 28 2.002 -6.520 -3.345 1.00 0.00 C ATOM 403 C GLY A 28 1.197 -5.973 -4.507 1.00 0.00 C ATOM 404 O GLY A 28 0.675 -4.861 -4.440 1.00 0.00 O ATOM 0 H GLY A 28 3.425 -5.050 -3.804 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.257 -7.561 -3.543 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.388 -6.508 -2.444 1.00 0.00 H new ATOM 408 N THR A 29 1.095 -6.758 -5.574 1.00 0.00 N ATOM 409 CA THR A 29 0.347 -6.347 -6.756 1.00 0.00 C ATOM 410 C THR A 29 -1.136 -6.194 -6.434 1.00 0.00 C ATOM 411 O THR A 29 -1.818 -5.334 -6.992 1.00 0.00 O ATOM 412 CB THR A 29 0.533 -7.363 -7.884 1.00 0.00 C ATOM 413 OG1 THR A 29 0.394 -8.685 -7.396 1.00 0.00 O ATOM 414 CG2 THR A 29 1.882 -7.264 -8.562 1.00 0.00 C ATOM 0 H THR A 29 1.521 -7.682 -5.644 1.00 0.00 H new ATOM 0 HA THR A 29 0.733 -5.381 -7.081 1.00 0.00 H new ATOM 0 HB THR A 29 -0.241 -7.128 -8.615 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.515 -9.320 -8.133 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.948 -8.012 -9.352 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.000 -6.270 -8.993 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.671 -7.438 -7.830 1.00 0.00 H new ATOM 422 N LEU A 30 -1.628 -7.033 -5.529 1.00 0.00 N ATOM 423 CA LEU A 30 -3.030 -6.991 -5.131 1.00 0.00 C ATOM 424 C LEU A 30 -3.362 -5.672 -4.435 1.00 0.00 C ATOM 425 O LEU A 30 -2.881 -5.393 -3.338 1.00 0.00 O ATOM 426 CB LEU A 30 -3.363 -8.195 -4.238 1.00 0.00 C ATOM 427 CG LEU A 30 -3.110 -8.004 -2.746 1.00 0.00 C ATOM 428 CD1 LEU A 30 -4.325 -7.360 -2.104 1.00 0.00 C ATOM 429 CD2 LEU A 30 -2.785 -9.334 -2.084 1.00 0.00 C ATOM 0 H LEU A 30 -1.077 -7.750 -5.057 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.648 -7.050 -6.027 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.413 -8.449 -4.380 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.779 -9.050 -4.580 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.251 -7.347 -2.609 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -4.144 -7.224 -1.038 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.511 -6.391 -2.567 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.194 -8.002 -2.245 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.608 -9.177 -1.020 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -3.622 -10.020 -2.215 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.892 -9.760 -2.542 1.00 0.00 H new ATOM 441 N SER A 31 -4.185 -4.859 -5.091 1.00 0.00 N ATOM 442 CA SER A 31 -4.584 -3.566 -4.545 1.00 0.00 C ATOM 443 C SER A 31 -5.754 -3.715 -3.575 1.00 0.00 C ATOM 444 O SER A 31 -6.182 -2.741 -2.954 1.00 0.00 O ATOM 445 CB SER A 31 -4.963 -2.609 -5.675 1.00 0.00 C ATOM 446 OG SER A 31 -6.062 -3.107 -6.420 1.00 0.00 O ATOM 0 H SER A 31 -4.589 -5.073 -6.003 1.00 0.00 H new ATOM 0 HA SER A 31 -3.735 -3.156 -3.997 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.214 -1.633 -5.260 1.00 0.00 H new ATOM 0 HB3 SER A 31 -4.108 -2.465 -6.335 1.00 0.00 H new ATOM 0 HG SER A 31 -6.285 -2.475 -7.135 1.00 0.00 H new ATOM 452 N THR A 32 -6.267 -4.935 -3.446 1.00 0.00 N ATOM 453 CA THR A 32 -7.383 -5.203 -2.550 1.00 0.00 C ATOM 454 C THR A 32 -6.900 -5.312 -1.108 1.00 0.00 C ATOM 455 O THR A 32 -5.744 -5.016 -0.807 1.00 0.00 O ATOM 456 CB THR A 32 -8.097 -6.495 -2.961 1.00 0.00 C ATOM 457 OG1 THR A 32 -7.321 -7.224 -3.894 1.00 0.00 O ATOM 458 CG2 THR A 32 -9.453 -6.251 -3.582 1.00 0.00 C ATOM 0 H THR A 32 -5.926 -5.753 -3.952 1.00 0.00 H new ATOM 0 HA THR A 32 -8.085 -4.372 -2.621 1.00 0.00 H new ATOM 0 HB THR A 32 -8.232 -7.059 -2.038 1.00 0.00 H new ATOM 0 HG1 THR A 32 -7.794 -8.046 -4.142 1.00 0.00 H new ATOM 0 HG21 THR A 32 -9.907 -7.205 -3.851 1.00 0.00 H new ATOM 0 HG22 THR A 32 -10.093 -5.734 -2.867 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.339 -5.638 -4.476 1.00 0.00 H new ATOM 466 N THR A 33 -7.791 -5.738 -0.219 1.00 0.00 N ATOM 467 CA THR A 33 -7.447 -5.884 1.187 1.00 0.00 C ATOM 468 C THR A 33 -8.222 -7.026 1.838 1.00 0.00 C ATOM 469 O THR A 33 -7.685 -7.744 2.674 1.00 0.00 O ATOM 470 CB THR A 33 -7.699 -4.575 1.944 1.00 0.00 C ATOM 471 OG1 THR A 33 -7.186 -4.651 3.262 1.00 0.00 O ATOM 472 CG2 THR A 33 -9.159 -4.195 2.045 1.00 0.00 C ATOM 0 H THR A 33 -8.753 -5.987 -0.448 1.00 0.00 H new ATOM 0 HA THR A 33 -6.385 -6.125 1.241 1.00 0.00 H new ATOM 0 HB THR A 33 -7.188 -3.811 1.358 1.00 0.00 H new ATOM 0 HG1 THR A 33 -7.060 -3.746 3.617 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.254 -3.258 2.594 1.00 0.00 H new ATOM 0 HG22 THR A 33 -9.573 -4.073 1.044 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.704 -4.980 2.570 1.00 0.00 H new ATOM 480 N ILE A 34 -9.483 -7.196 1.459 1.00 0.00 N ATOM 481 CA ILE A 34 -10.304 -8.257 2.032 1.00 0.00 C ATOM 482 C ILE A 34 -11.123 -8.969 0.963 1.00 0.00 C ATOM 483 O ILE A 34 -10.831 -10.110 0.603 1.00 0.00 O ATOM 484 CB ILE A 34 -11.247 -7.703 3.115 1.00 0.00 C ATOM 485 CG1 ILE A 34 -10.484 -6.769 4.051 1.00 0.00 C ATOM 486 CG2 ILE A 34 -11.886 -8.831 3.906 1.00 0.00 C ATOM 487 CD1 ILE A 34 -9.511 -7.487 4.960 1.00 0.00 C ATOM 0 H ILE A 34 -9.956 -6.619 0.764 1.00 0.00 H new ATOM 0 HA ILE A 34 -9.622 -8.976 2.486 1.00 0.00 H new ATOM 0 HB ILE A 34 -12.040 -7.140 2.622 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -9.939 -6.036 3.455 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -11.198 -6.216 4.661 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -12.548 -8.414 4.665 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -12.461 -9.467 3.233 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -11.108 -9.423 4.389 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -9.005 -6.761 5.597 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -10.052 -8.200 5.582 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -8.774 -8.018 4.357 1.00 0.00 H new ATOM 499 N THR A 35 -12.151 -8.296 0.459 1.00 0.00 N ATOM 500 CA THR A 35 -13.007 -8.873 -0.567 1.00 0.00 C ATOM 501 C THR A 35 -13.158 -7.918 -1.746 1.00 0.00 C ATOM 502 O THR A 35 -13.039 -8.318 -2.904 1.00 0.00 O ATOM 503 CB THR A 35 -14.384 -9.203 0.014 1.00 0.00 C ATOM 504 OG1 THR A 35 -14.277 -9.564 1.380 1.00 0.00 O ATOM 505 CG2 THR A 35 -15.084 -10.334 -0.707 1.00 0.00 C ATOM 0 H THR A 35 -12.411 -7.352 0.745 1.00 0.00 H new ATOM 0 HA THR A 35 -12.540 -9.792 -0.921 1.00 0.00 H new ATOM 0 HB THR A 35 -14.975 -8.296 -0.110 1.00 0.00 H new ATOM 0 HG1 THR A 35 -15.167 -9.770 1.735 1.00 0.00 H new ATOM 0 HG21 THR A 35 -16.054 -10.516 -0.244 1.00 0.00 H new ATOM 0 HG22 THR A 35 -15.226 -10.065 -1.754 1.00 0.00 H new ATOM 0 HG23 THR A 35 -14.477 -11.237 -0.643 1.00 0.00 H new ATOM 513 N GLY A 36 -13.420 -6.653 -1.438 1.00 0.00 N ATOM 514 CA GLY A 36 -13.584 -5.651 -2.476 1.00 0.00 C ATOM 515 C GLY A 36 -12.838 -4.365 -2.173 1.00 0.00 C ATOM 516 O GLY A 36 -12.487 -3.617 -3.086 1.00 0.00 O ATOM 0 H GLY A 36 -13.522 -6.302 -0.486 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -13.231 -6.056 -3.425 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -14.645 -5.431 -2.598 1.00 0.00 H new ATOM 520 N ARG A 37 -12.592 -4.107 -0.892 1.00 0.00 N ATOM 521 CA ARG A 37 -11.884 -2.905 -0.475 1.00 0.00 C ATOM 522 C ARG A 37 -10.488 -2.863 -1.084 1.00 0.00 C ATOM 523 O ARG A 37 -10.038 -3.834 -1.694 1.00 0.00 O ATOM 524 CB ARG A 37 -11.792 -2.853 1.049 1.00 0.00 C ATOM 525 CG ARG A 37 -12.969 -2.149 1.707 1.00 0.00 C ATOM 526 CD ARG A 37 -13.964 -3.143 2.285 1.00 0.00 C ATOM 527 NE ARG A 37 -15.339 -2.828 1.899 1.00 0.00 N ATOM 528 CZ ARG A 37 -16.411 -3.377 2.465 1.00 0.00 C ATOM 529 NH1 ARG A 37 -16.274 -4.267 3.439 1.00 0.00 N ATOM 530 NH2 ARG A 37 -17.624 -3.033 2.055 1.00 0.00 N ATOM 0 H ARG A 37 -12.874 -4.717 -0.125 1.00 0.00 H new ATOM 0 HA ARG A 37 -12.441 -2.037 -0.829 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -11.726 -3.870 1.435 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -10.871 -2.344 1.332 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -12.606 -1.495 2.499 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -13.470 -1.515 0.975 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -13.713 -4.147 1.944 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -13.884 -3.146 3.372 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.485 -2.148 1.153 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -15.343 -4.534 3.758 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -17.100 -4.684 3.869 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -17.734 -2.349 1.307 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -18.447 -3.453 2.488 1.00 0.00 H new ATOM 544 N THR A 38 -9.802 -1.738 -0.917 1.00 0.00 N ATOM 545 CA THR A 38 -8.457 -1.582 -1.454 1.00 0.00 C ATOM 546 C THR A 38 -7.481 -1.118 -0.381 1.00 0.00 C ATOM 547 O THR A 38 -7.779 -1.166 0.812 1.00 0.00 O ATOM 548 CB THR A 38 -8.450 -0.582 -2.614 1.00 0.00 C ATOM 549 OG1 THR A 38 -8.526 0.752 -2.131 1.00 0.00 O ATOM 550 CG2 THR A 38 -9.589 -0.784 -3.588 1.00 0.00 C ATOM 0 H THR A 38 -10.155 -0.923 -0.415 1.00 0.00 H new ATOM 0 HA THR A 38 -8.138 -2.559 -1.817 1.00 0.00 H new ATOM 0 HB THR A 38 -7.511 -0.758 -3.139 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.518 1.375 -2.888 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.523 -0.042 -4.384 1.00 0.00 H new ATOM 0 HG22 THR A 38 -9.527 -1.784 -4.018 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.539 -0.672 -3.065 1.00 0.00 H new ATOM 558 N CYS A 39 -6.312 -0.671 -0.822 1.00 0.00 N ATOM 559 CA CYS A 39 -5.276 -0.192 0.082 1.00 0.00 C ATOM 560 C CYS A 39 -5.300 1.331 0.205 1.00 0.00 C ATOM 561 O CYS A 39 -4.545 1.906 0.988 1.00 0.00 O ATOM 562 CB CYS A 39 -3.906 -0.643 -0.420 1.00 0.00 C ATOM 563 SG CYS A 39 -2.527 -0.188 0.678 1.00 0.00 S ATOM 0 H CYS A 39 -6.057 -0.631 -1.809 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.469 -0.614 1.068 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.915 -1.726 -0.545 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.731 -0.210 -1.405 1.00 0.00 H new ATOM 568 N GLN A 40 -6.161 1.985 -0.575 1.00 0.00 N ATOM 569 CA GLN A 40 -6.257 3.441 -0.545 1.00 0.00 C ATOM 570 C GLN A 40 -4.925 4.067 -0.929 1.00 0.00 C ATOM 571 O GLN A 40 -3.960 4.014 -0.165 1.00 0.00 O ATOM 572 CB GLN A 40 -6.678 3.922 0.845 1.00 0.00 C ATOM 573 CG GLN A 40 -8.098 4.460 0.898 1.00 0.00 C ATOM 574 CD GLN A 40 -8.183 5.921 0.500 1.00 0.00 C ATOM 575 OE1 GLN A 40 -7.598 6.788 1.149 1.00 0.00 O ATOM 576 NE2 GLN A 40 -8.913 6.201 -0.573 1.00 0.00 N ATOM 0 H GLN A 40 -6.797 1.532 -1.231 1.00 0.00 H new ATOM 0 HA GLN A 40 -7.014 3.749 -1.267 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -6.585 3.096 1.550 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.991 4.701 1.174 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -8.731 3.869 0.236 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -8.491 4.339 1.907 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -9.381 5.451 -1.081 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -9.006 7.166 -0.889 1.00 0.00 H new ATOM 585 N SER A 41 -4.875 4.654 -2.118 1.00 0.00 N ATOM 586 CA SER A 41 -3.653 5.284 -2.600 1.00 0.00 C ATOM 587 C SER A 41 -3.073 6.219 -1.547 1.00 0.00 C ATOM 588 O SER A 41 -3.810 6.888 -0.822 1.00 0.00 O ATOM 589 CB SER A 41 -3.919 6.051 -3.895 1.00 0.00 C ATOM 590 OG SER A 41 -5.115 5.610 -4.515 1.00 0.00 O ATOM 0 H SER A 41 -5.663 4.707 -2.764 1.00 0.00 H new ATOM 0 HA SER A 41 -2.926 4.498 -2.801 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.989 7.118 -3.681 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.081 5.917 -4.579 1.00 0.00 H new ATOM 0 HG SER A 41 -5.262 6.118 -5.340 1.00 0.00 H new ATOM 596 N TRP A 42 -1.748 6.263 -1.468 1.00 0.00 N ATOM 597 CA TRP A 42 -1.072 7.119 -0.503 1.00 0.00 C ATOM 598 C TRP A 42 -1.040 8.571 -0.981 1.00 0.00 C ATOM 599 O TRP A 42 -0.376 9.415 -0.381 1.00 0.00 O ATOM 600 CB TRP A 42 0.351 6.617 -0.253 1.00 0.00 C ATOM 601 CG TRP A 42 0.437 5.129 -0.097 1.00 0.00 C ATOM 602 CD1 TRP A 42 0.760 4.223 -1.062 1.00 0.00 C ATOM 603 CD2 TRP A 42 0.189 4.373 1.095 1.00 0.00 C ATOM 604 NE1 TRP A 42 0.729 2.949 -0.548 1.00 0.00 N ATOM 605 CE2 TRP A 42 0.384 3.016 0.776 1.00 0.00 C ATOM 606 CE3 TRP A 42 -0.174 4.713 2.399 1.00 0.00 C ATOM 607 CZ2 TRP A 42 0.226 2.000 1.717 1.00 0.00 C ATOM 608 CZ3 TRP A 42 -0.331 3.705 3.332 1.00 0.00 C ATOM 609 CH2 TRP A 42 -0.130 2.362 2.986 1.00 0.00 C ATOM 0 H TRP A 42 -1.122 5.717 -2.060 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.632 7.080 0.431 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.988 6.926 -1.082 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.744 7.093 0.646 1.00 0.00 H new ATOM 0 HD1 TRP A 42 1.005 4.471 -2.084 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.930 2.094 -1.067 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -0.330 5.746 2.674 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 0.379 0.964 1.453 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -0.613 3.957 4.344 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -0.259 1.597 3.738 1.00 0.00 H new ATOM 620 N SER A 43 -1.765 8.858 -2.062 1.00 0.00 N ATOM 621 CA SER A 43 -1.820 10.206 -2.610 1.00 0.00 C ATOM 622 C SER A 43 -3.265 10.682 -2.773 1.00 0.00 C ATOM 623 O SER A 43 -3.508 11.833 -3.134 1.00 0.00 O ATOM 624 CB SER A 43 -1.100 10.259 -3.960 1.00 0.00 C ATOM 625 OG SER A 43 -1.656 9.326 -4.870 1.00 0.00 O ATOM 0 H SER A 43 -2.321 8.172 -2.573 1.00 0.00 H new ATOM 0 HA SER A 43 -1.319 10.872 -1.907 1.00 0.00 H new ATOM 0 HB2 SER A 43 -1.172 11.264 -4.375 1.00 0.00 H new ATOM 0 HB3 SER A 43 -0.040 10.047 -3.819 1.00 0.00 H new ATOM 0 HG SER A 43 -1.181 9.380 -5.725 1.00 0.00 H new ATOM 631 N SER A 44 -4.227 9.794 -2.507 1.00 0.00 N ATOM 632 CA SER A 44 -5.637 10.143 -2.630 1.00 0.00 C ATOM 633 C SER A 44 -6.247 10.433 -1.263 1.00 0.00 C ATOM 634 O SER A 44 -6.732 9.528 -0.585 1.00 0.00 O ATOM 635 CB SER A 44 -6.405 9.011 -3.315 1.00 0.00 C ATOM 636 OG SER A 44 -6.422 7.845 -2.511 1.00 0.00 O ATOM 0 H SER A 44 -4.053 8.835 -2.207 1.00 0.00 H new ATOM 0 HA SER A 44 -5.711 11.044 -3.239 1.00 0.00 H new ATOM 0 HB2 SER A 44 -7.427 9.332 -3.517 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.945 8.786 -4.277 1.00 0.00 H new ATOM 0 HG SER A 44 -6.441 8.100 -1.565 1.00 0.00 H new ATOM 642 N MET A 45 -6.220 11.701 -0.865 1.00 0.00 N ATOM 643 CA MET A 45 -6.771 12.108 0.423 1.00 0.00 C ATOM 644 C MET A 45 -8.071 12.882 0.234 1.00 0.00 C ATOM 645 O MET A 45 -8.278 13.932 0.843 1.00 0.00 O ATOM 646 CB MET A 45 -5.760 12.960 1.200 1.00 0.00 C ATOM 647 CG MET A 45 -4.913 13.869 0.321 1.00 0.00 C ATOM 648 SD MET A 45 -3.762 14.880 1.274 1.00 0.00 S ATOM 649 CE MET A 45 -2.564 13.650 1.782 1.00 0.00 C ATOM 0 H MET A 45 -5.823 12.463 -1.415 1.00 0.00 H new ATOM 0 HA MET A 45 -6.983 11.207 0.998 1.00 0.00 H new ATOM 0 HB2 MET A 45 -6.297 13.571 1.926 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.101 12.300 1.764 1.00 0.00 H new ATOM 0 HG2 MET A 45 -4.354 13.262 -0.391 1.00 0.00 H new ATOM 0 HG3 MET A 45 -5.567 14.519 -0.260 1.00 0.00 H new ATOM 0 HE1 MET A 45 -1.664 14.147 2.144 1.00 0.00 H new ATOM 0 HE2 MET A 45 -2.986 13.038 2.579 1.00 0.00 H new ATOM 0 HE3 MET A 45 -2.312 13.015 0.933 1.00 0.00 H new ATOM 659 N THR A 46 -8.945 12.354 -0.616 1.00 0.00 N ATOM 660 CA THR A 46 -10.229 12.992 -0.891 1.00 0.00 C ATOM 661 C THR A 46 -11.303 12.502 0.081 1.00 0.00 C ATOM 662 O THR A 46 -11.826 13.281 0.879 1.00 0.00 O ATOM 663 CB THR A 46 -10.660 12.725 -2.336 1.00 0.00 C ATOM 664 OG1 THR A 46 -9.913 11.660 -2.896 1.00 0.00 O ATOM 665 CG2 THR A 46 -10.493 13.927 -3.239 1.00 0.00 C ATOM 0 H THR A 46 -8.788 11.485 -1.127 1.00 0.00 H new ATOM 0 HA THR A 46 -10.109 14.067 -0.753 1.00 0.00 H new ATOM 0 HB THR A 46 -11.719 12.475 -2.280 1.00 0.00 H new ATOM 0 HG1 THR A 46 -10.205 11.505 -3.818 1.00 0.00 H new ATOM 0 HG21 THR A 46 -10.816 13.672 -4.248 1.00 0.00 H new ATOM 0 HG22 THR A 46 -11.098 14.752 -2.862 1.00 0.00 H new ATOM 0 HG23 THR A 46 -9.445 14.225 -3.258 1.00 0.00 H new ATOM 673 N PRO A 47 -11.648 11.201 0.036 1.00 0.00 N ATOM 674 CA PRO A 47 -12.664 10.627 0.925 1.00 0.00 C ATOM 675 C PRO A 47 -12.178 10.539 2.368 1.00 0.00 C ATOM 676 O PRO A 47 -12.910 10.867 3.302 1.00 0.00 O ATOM 677 CB PRO A 47 -12.895 9.229 0.349 1.00 0.00 C ATOM 678 CG PRO A 47 -11.623 8.891 -0.347 1.00 0.00 C ATOM 679 CD PRO A 47 -11.079 10.189 -0.877 1.00 0.00 C ATOM 0 HA PRO A 47 -13.567 11.236 0.963 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.119 8.509 1.136 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -13.738 9.220 -0.341 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -10.916 8.423 0.338 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -11.798 8.182 -1.157 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -9.989 10.203 -0.862 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -11.386 10.361 -1.909 1.00 0.00 H new ATOM 687 N HIS A 48 -10.936 10.101 2.542 1.00 0.00 N ATOM 688 CA HIS A 48 -10.346 9.974 3.870 1.00 0.00 C ATOM 689 C HIS A 48 -8.824 9.933 3.786 1.00 0.00 C ATOM 690 O HIS A 48 -8.257 9.240 2.943 1.00 0.00 O ATOM 691 CB HIS A 48 -10.866 8.716 4.571 1.00 0.00 C ATOM 692 CG HIS A 48 -10.923 7.510 3.685 1.00 0.00 C ATOM 693 ND1 HIS A 48 -11.615 6.364 4.019 1.00 0.00 N ATOM 694 CD2 HIS A 48 -10.373 7.272 2.469 1.00 0.00 C ATOM 695 CE1 HIS A 48 -11.485 5.474 3.050 1.00 0.00 C ATOM 696 NE2 HIS A 48 -10.737 6.002 2.099 1.00 0.00 N ATOM 0 H HIS A 48 -10.317 9.827 1.779 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.638 10.848 4.453 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.226 8.497 5.426 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -11.864 8.915 4.962 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.145 6.225 4.880 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -9.762 7.955 1.898 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -11.917 4.484 3.038 1.00 0.00 H new ATOM 705 N TRP A 49 -8.166 10.684 4.665 1.00 0.00 N ATOM 706 CA TRP A 49 -6.708 10.735 4.689 1.00 0.00 C ATOM 707 C TRP A 49 -6.116 9.336 4.826 1.00 0.00 C ATOM 708 O TRP A 49 -6.776 8.416 5.307 1.00 0.00 O ATOM 709 CB TRP A 49 -6.225 11.622 5.839 1.00 0.00 C ATOM 710 CG TRP A 49 -6.138 13.072 5.475 1.00 0.00 C ATOM 711 CD1 TRP A 49 -7.170 13.962 5.401 1.00 0.00 C ATOM 712 CD2 TRP A 49 -4.954 13.803 5.135 1.00 0.00 C ATOM 713 NE1 TRP A 49 -6.702 15.200 5.036 1.00 0.00 N ATOM 714 CE2 TRP A 49 -5.346 15.128 4.866 1.00 0.00 C ATOM 715 CE3 TRP A 49 -3.601 13.467 5.032 1.00 0.00 C ATOM 716 CZ2 TRP A 49 -4.435 16.114 4.503 1.00 0.00 C ATOM 717 CZ3 TRP A 49 -2.696 14.448 4.669 1.00 0.00 C ATOM 718 CH2 TRP A 49 -3.117 15.759 4.410 1.00 0.00 C ATOM 0 H TRP A 49 -8.620 11.265 5.370 1.00 0.00 H new ATOM 0 HA TRP A 49 -6.370 11.162 3.745 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -6.902 11.507 6.686 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -5.244 11.278 6.166 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -8.205 13.727 5.601 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -7.272 16.037 4.912 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -3.268 12.459 5.232 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -4.757 17.125 4.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -1.648 14.200 4.584 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -2.387 16.504 4.131 1.00 0.00 H new ATOM 729 N HIS A 50 -4.866 9.183 4.398 1.00 0.00 N ATOM 730 CA HIS A 50 -4.187 7.893 4.471 1.00 0.00 C ATOM 731 C HIS A 50 -3.037 7.936 5.474 1.00 0.00 C ATOM 732 O HIS A 50 -3.171 7.468 6.605 1.00 0.00 O ATOM 733 CB HIS A 50 -3.664 7.476 3.092 1.00 0.00 C ATOM 734 CG HIS A 50 -3.376 8.625 2.176 1.00 0.00 C ATOM 735 ND1 HIS A 50 -4.362 9.423 1.636 1.00 0.00 N ATOM 736 CD2 HIS A 50 -2.204 9.108 1.703 1.00 0.00 C ATOM 737 CE1 HIS A 50 -3.809 10.345 0.869 1.00 0.00 C ATOM 738 NE2 HIS A 50 -2.499 10.178 0.893 1.00 0.00 N ATOM 0 H HIS A 50 -4.304 9.934 3.998 1.00 0.00 H new ATOM 0 HA HIS A 50 -4.914 7.154 4.809 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -2.753 6.891 3.222 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -4.397 6.823 2.619 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -5.363 9.318 1.803 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -1.219 8.724 1.922 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.338 11.107 0.316 1.00 0.00 H new ATOM 747 N ARG A 51 -1.908 8.499 5.056 1.00 0.00 N ATOM 748 CA ARG A 51 -0.741 8.598 5.923 1.00 0.00 C ATOM 749 C ARG A 51 0.240 9.645 5.408 1.00 0.00 C ATOM 750 O ARG A 51 -0.052 10.365 4.454 1.00 0.00 O ATOM 751 CB ARG A 51 -0.043 7.239 6.034 1.00 0.00 C ATOM 752 CG ARG A 51 0.589 6.767 4.733 1.00 0.00 C ATOM 753 CD ARG A 51 2.094 6.986 4.731 1.00 0.00 C ATOM 754 NE ARG A 51 2.729 6.444 5.930 1.00 0.00 N ATOM 755 CZ ARG A 51 3.994 6.679 6.270 1.00 0.00 C ATOM 756 NH1 ARG A 51 4.762 7.446 5.506 1.00 0.00 N ATOM 757 NH2 ARG A 51 4.493 6.147 7.377 1.00 0.00 N ATOM 0 H ARG A 51 -1.777 8.893 4.124 1.00 0.00 H new ATOM 0 HA ARG A 51 -1.084 8.906 6.911 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.729 7.299 6.802 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -0.767 6.495 6.367 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.374 5.708 4.586 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.142 7.302 3.895 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.527 6.516 3.848 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.305 8.053 4.660 1.00 0.00 H new ATOM 0 HE ARG A 51 2.170 5.850 6.543 1.00 0.00 H new ATOM 0 HH11 ARG A 51 4.383 7.859 4.654 1.00 0.00 H new ATOM 0 HH12 ARG A 51 5.731 7.623 5.771 1.00 0.00 H new ATOM 0 HH21 ARG A 51 3.907 5.557 7.968 1.00 0.00 H new ATOM 0 HH22 ARG A 51 5.463 6.327 7.637 1.00 0.00 H new ATOM 771 N ARG A 52 1.406 9.719 6.044 1.00 0.00 N ATOM 772 CA ARG A 52 2.434 10.674 5.650 1.00 0.00 C ATOM 773 C ARG A 52 2.766 10.522 4.169 1.00 0.00 C ATOM 774 O ARG A 52 3.635 9.735 3.794 1.00 0.00 O ATOM 775 CB ARG A 52 3.696 10.476 6.491 1.00 0.00 C ATOM 776 CG ARG A 52 3.723 11.321 7.754 1.00 0.00 C ATOM 777 CD ARG A 52 2.802 10.753 8.823 1.00 0.00 C ATOM 778 NE ARG A 52 3.097 9.351 9.111 1.00 0.00 N ATOM 779 CZ ARG A 52 4.177 8.942 9.772 1.00 0.00 C ATOM 780 NH1 ARG A 52 5.067 9.822 10.215 1.00 0.00 N ATOM 781 NH2 ARG A 52 4.368 7.649 9.992 1.00 0.00 N ATOM 0 H ARG A 52 1.661 9.128 6.835 1.00 0.00 H new ATOM 0 HA ARG A 52 2.050 11.680 5.821 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.779 9.424 6.765 1.00 0.00 H new ATOM 0 HB3 ARG A 52 4.569 10.717 5.884 1.00 0.00 H new ATOM 0 HG2 ARG A 52 4.742 11.370 8.138 1.00 0.00 H new ATOM 0 HG3 ARG A 52 3.422 12.341 7.517 1.00 0.00 H new ATOM 0 HD2 ARG A 52 2.902 11.339 9.736 1.00 0.00 H new ATOM 0 HD3 ARG A 52 1.766 10.846 8.496 1.00 0.00 H new ATOM 0 HE ARG A 52 2.437 8.645 8.786 1.00 0.00 H new ATOM 0 HH11 ARG A 52 4.925 10.818 10.049 1.00 0.00 H new ATOM 0 HH12 ARG A 52 5.893 9.502 10.721 1.00 0.00 H new ATOM 0 HH21 ARG A 52 3.687 6.968 9.655 1.00 0.00 H new ATOM 0 HH22 ARG A 52 5.196 7.335 10.499 1.00 0.00 H new ATOM 795 N ILE A 53 2.055 11.269 3.333 1.00 0.00 N ATOM 796 CA ILE A 53 2.256 11.213 1.892 1.00 0.00 C ATOM 797 C ILE A 53 3.720 11.373 1.513 1.00 0.00 C ATOM 798 O ILE A 53 4.534 11.840 2.307 1.00 0.00 O ATOM 799 CB ILE A 53 1.431 12.289 1.162 1.00 0.00 C ATOM 800 CG1 ILE A 53 1.700 13.673 1.751 1.00 0.00 C ATOM 801 CG2 ILE A 53 -0.042 11.942 1.243 1.00 0.00 C ATOM 802 CD1 ILE A 53 1.337 14.808 0.821 1.00 0.00 C ATOM 0 H ILE A 53 1.331 11.923 3.631 1.00 0.00 H new ATOM 0 HA ILE A 53 1.917 10.225 1.580 1.00 0.00 H new ATOM 0 HB ILE A 53 1.730 12.314 0.114 1.00 0.00 H new ATOM 0 HG12 ILE A 53 1.137 13.780 2.678 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.756 13.750 2.009 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -0.624 12.705 0.726 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -0.214 10.973 0.773 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -0.349 11.898 2.288 1.00 0.00 H new ATOM 0 HD11 ILE A 53 1.555 15.760 1.306 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.919 14.727 -0.097 1.00 0.00 H new ATOM 0 HD13 ILE A 53 0.275 14.757 0.582 1.00 0.00 H new ATOM 814 N PRO A 54 4.063 10.976 0.276 1.00 0.00 N ATOM 815 CA PRO A 54 5.431 11.058 -0.258 1.00 0.00 C ATOM 816 C PRO A 54 5.985 12.483 -0.257 1.00 0.00 C ATOM 817 O PRO A 54 6.256 13.055 -1.313 1.00 0.00 O ATOM 818 CB PRO A 54 5.270 10.552 -1.697 1.00 0.00 C ATOM 819 CG PRO A 54 3.828 10.742 -1.993 1.00 0.00 C ATOM 820 CD PRO A 54 3.140 10.402 -0.717 1.00 0.00 C ATOM 0 HA PRO A 54 6.136 10.485 0.344 1.00 0.00 H new ATOM 0 HB2 PRO A 54 5.896 11.115 -2.389 1.00 0.00 H new ATOM 0 HB3 PRO A 54 5.560 9.505 -1.785 1.00 0.00 H new ATOM 0 HG2 PRO A 54 3.617 11.767 -2.298 1.00 0.00 H new ATOM 0 HG3 PRO A 54 3.500 10.094 -2.806 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.146 10.844 -0.657 1.00 0.00 H new ATOM 0 HD3 PRO A 54 3.019 9.326 -0.590 1.00 0.00 H new ATOM 828 N LEU A 55 6.151 13.048 0.931 1.00 0.00 N ATOM 829 CA LEU A 55 6.673 14.402 1.065 1.00 0.00 C ATOM 830 C LEU A 55 7.471 14.561 2.358 1.00 0.00 C ATOM 831 O LEU A 55 8.469 15.281 2.398 1.00 0.00 O ATOM 832 CB LEU A 55 5.527 15.414 1.031 1.00 0.00 C ATOM 833 CG LEU A 55 5.941 16.869 1.268 1.00 0.00 C ATOM 834 CD1 LEU A 55 5.878 17.664 -0.027 1.00 0.00 C ATOM 835 CD2 LEU A 55 5.060 17.509 2.332 1.00 0.00 C ATOM 0 H LEU A 55 5.932 12.590 1.816 1.00 0.00 H new ATOM 0 HA LEU A 55 7.343 14.589 0.226 1.00 0.00 H new ATOM 0 HB2 LEU A 55 5.031 15.346 0.063 1.00 0.00 H new ATOM 0 HB3 LEU A 55 4.792 15.134 1.786 1.00 0.00 H new ATOM 0 HG LEU A 55 6.971 16.877 1.624 1.00 0.00 H new ATOM 0 HD11 LEU A 55 6.176 18.695 0.164 1.00 0.00 H new ATOM 0 HD12 LEU A 55 6.553 17.221 -0.759 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.860 17.647 -0.415 1.00 0.00 H new ATOM 0 HD21 LEU A 55 5.369 18.543 2.487 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.020 17.486 2.005 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.159 16.957 3.267 1.00 0.00 H new ATOM 847 N TYR A 56 7.024 13.887 3.415 1.00 0.00 N ATOM 848 CA TYR A 56 7.696 13.956 4.708 1.00 0.00 C ATOM 849 C TYR A 56 8.593 12.743 4.919 1.00 0.00 C ATOM 850 O TYR A 56 9.743 12.876 5.338 1.00 0.00 O ATOM 851 CB TYR A 56 6.672 14.054 5.845 1.00 0.00 C ATOM 852 CG TYR A 56 5.310 14.542 5.405 1.00 0.00 C ATOM 853 CD1 TYR A 56 4.389 13.666 4.846 1.00 0.00 C ATOM 854 CD2 TYR A 56 4.947 15.876 5.541 1.00 0.00 C ATOM 855 CE1 TYR A 56 3.149 14.102 4.435 1.00 0.00 C ATOM 856 CE2 TYR A 56 3.705 16.322 5.132 1.00 0.00 C ATOM 857 CZ TYR A 56 2.810 15.431 4.579 1.00 0.00 C ATOM 858 OH TYR A 56 1.570 15.870 4.171 1.00 0.00 O ATOM 0 H TYR A 56 6.199 13.287 3.400 1.00 0.00 H new ATOM 0 HA TYR A 56 8.316 14.852 4.715 1.00 0.00 H new ATOM 0 HB2 TYR A 56 6.563 13.073 6.308 1.00 0.00 H new ATOM 0 HB3 TYR A 56 7.058 14.727 6.611 1.00 0.00 H new ATOM 0 HD1 TYR A 56 4.650 12.624 4.731 1.00 0.00 H new ATOM 0 HD2 TYR A 56 5.647 16.576 5.973 1.00 0.00 H new ATOM 0 HE1 TYR A 56 2.445 13.406 4.002 1.00 0.00 H new ATOM 0 HE2 TYR A 56 3.437 17.362 5.245 1.00 0.00 H new ATOM 0 HH TYR A 56 1.490 16.831 4.343 1.00 0.00 H new ATOM 868 N TYR A 57 8.066 11.559 4.623 1.00 0.00 N ATOM 869 CA TYR A 57 8.832 10.327 4.782 1.00 0.00 C ATOM 870 C TYR A 57 9.711 10.079 3.559 1.00 0.00 C ATOM 871 O TYR A 57 9.377 10.502 2.450 1.00 0.00 O ATOM 872 CB TYR A 57 7.897 9.132 5.011 1.00 0.00 C ATOM 873 CG TYR A 57 7.295 8.562 3.746 1.00 0.00 C ATOM 874 CD1 TYR A 57 6.218 9.181 3.124 1.00 0.00 C ATOM 875 CD2 TYR A 57 7.806 7.404 3.173 1.00 0.00 C ATOM 876 CE1 TYR A 57 5.667 8.661 1.970 1.00 0.00 C ATOM 877 CE2 TYR A 57 7.260 6.878 2.017 1.00 0.00 C ATOM 878 CZ TYR A 57 6.191 7.511 1.420 1.00 0.00 C ATOM 879 OH TYR A 57 5.644 6.990 0.270 1.00 0.00 O ATOM 0 H TYR A 57 7.117 11.426 4.274 1.00 0.00 H new ATOM 0 HA TYR A 57 9.473 10.438 5.656 1.00 0.00 H new ATOM 0 HB2 TYR A 57 8.451 8.345 5.523 1.00 0.00 H new ATOM 0 HB3 TYR A 57 7.091 9.439 5.677 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.805 10.083 3.550 1.00 0.00 H new ATOM 0 HD2 TYR A 57 8.644 6.906 3.639 1.00 0.00 H new ATOM 0 HE1 TYR A 57 4.829 9.153 1.500 1.00 0.00 H new ATOM 0 HE2 TYR A 57 7.669 5.977 1.584 1.00 0.00 H new ATOM 0 HH TYR A 57 6.350 6.858 -0.397 1.00 0.00 H new ATOM 889 N PRO A 58 10.843 9.380 3.738 1.00 0.00 N ATOM 890 CA PRO A 58 11.754 9.072 2.636 1.00 0.00 C ATOM 891 C PRO A 58 11.044 8.318 1.520 1.00 0.00 C ATOM 892 O PRO A 58 10.609 7.182 1.708 1.00 0.00 O ATOM 893 CB PRO A 58 12.834 8.192 3.282 1.00 0.00 C ATOM 894 CG PRO A 58 12.250 7.735 4.576 1.00 0.00 C ATOM 895 CD PRO A 58 11.314 8.824 5.015 1.00 0.00 C ATOM 0 HA PRO A 58 12.159 9.972 2.173 1.00 0.00 H new ATOM 0 HB2 PRO A 58 13.085 7.345 2.643 1.00 0.00 H new ATOM 0 HB3 PRO A 58 13.754 8.754 3.443 1.00 0.00 H new ATOM 0 HG2 PRO A 58 11.720 6.791 4.453 1.00 0.00 H new ATOM 0 HG3 PRO A 58 13.030 7.568 5.319 1.00 0.00 H new ATOM 0 HD2 PRO A 58 10.492 8.434 5.615 1.00 0.00 H new ATOM 0 HD3 PRO A 58 11.822 9.575 5.621 1.00 0.00 H new ATOM 903 N ASN A 59 10.919 8.962 0.361 1.00 0.00 N ATOM 904 CA ASN A 59 10.249 8.360 -0.792 1.00 0.00 C ATOM 905 C ASN A 59 10.664 6.902 -0.976 1.00 0.00 C ATOM 906 O ASN A 59 11.676 6.607 -1.612 1.00 0.00 O ATOM 907 CB ASN A 59 10.558 9.160 -2.059 1.00 0.00 C ATOM 908 CG ASN A 59 10.303 10.645 -1.882 1.00 0.00 C ATOM 909 OD1 ASN A 59 11.098 11.479 -2.318 1.00 0.00 O ATOM 910 ND2 ASN A 59 9.190 10.984 -1.241 1.00 0.00 N ATOM 0 H ASN A 59 11.274 9.904 0.195 1.00 0.00 H new ATOM 0 HA ASN A 59 9.175 8.384 -0.607 1.00 0.00 H new ATOM 0 HB2 ASN A 59 11.600 9.004 -2.339 1.00 0.00 H new ATOM 0 HB3 ASN A 59 9.948 8.785 -2.880 1.00 0.00 H new ATOM 0 HD21 ASN A 59 8.966 11.968 -1.093 1.00 0.00 H new ATOM 0 HD22 ASN A 59 8.559 10.260 -0.896 1.00 0.00 H new ATOM 917 N ALA A 60 9.872 5.996 -0.408 1.00 0.00 N ATOM 918 CA ALA A 60 10.147 4.569 -0.498 1.00 0.00 C ATOM 919 C ALA A 60 9.665 3.995 -1.825 1.00 0.00 C ATOM 920 O ALA A 60 10.227 3.025 -2.334 1.00 0.00 O ATOM 921 CB ALA A 60 9.496 3.838 0.667 1.00 0.00 C ATOM 0 H ALA A 60 9.032 6.229 0.121 1.00 0.00 H new ATOM 0 HA ALA A 60 11.227 4.427 -0.448 1.00 0.00 H new ATOM 0 HB1 ALA A 60 9.707 2.771 0.591 1.00 0.00 H new ATOM 0 HB2 ALA A 60 9.896 4.221 1.606 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.418 3.997 0.640 1.00 0.00 H new ATOM 927 N GLY A 61 8.622 4.600 -2.383 1.00 0.00 N ATOM 928 CA GLY A 61 8.084 4.135 -3.649 1.00 0.00 C ATOM 929 C GLY A 61 6.849 3.275 -3.471 1.00 0.00 C ATOM 930 O GLY A 61 6.881 2.071 -3.725 1.00 0.00 O ATOM 0 H GLY A 61 8.139 5.404 -1.982 1.00 0.00 H new ATOM 0 HA2 GLY A 61 7.838 4.994 -4.274 1.00 0.00 H new ATOM 0 HA3 GLY A 61 8.848 3.564 -4.178 1.00 0.00 H new ATOM 934 N LEU A 62 5.757 3.895 -3.037 1.00 0.00 N ATOM 935 CA LEU A 62 4.504 3.177 -2.829 1.00 0.00 C ATOM 936 C LEU A 62 3.728 3.059 -4.138 1.00 0.00 C ATOM 937 O LEU A 62 3.597 4.032 -4.882 1.00 0.00 O ATOM 938 CB LEU A 62 3.650 3.886 -1.774 1.00 0.00 C ATOM 939 CG LEU A 62 4.433 4.555 -0.641 1.00 0.00 C ATOM 940 CD1 LEU A 62 3.491 5.281 0.306 1.00 0.00 C ATOM 941 CD2 LEU A 62 5.262 3.526 0.115 1.00 0.00 C ATOM 0 H LEU A 62 5.714 4.891 -2.823 1.00 0.00 H new ATOM 0 HA LEU A 62 4.741 2.174 -2.473 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.043 4.643 -2.270 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.962 3.161 -1.339 1.00 0.00 H new ATOM 0 HG LEU A 62 5.110 5.288 -1.079 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.067 5.750 1.104 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.942 6.046 -0.243 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.788 4.568 0.737 1.00 0.00 H new ATOM 0 HD21 LEU A 62 5.812 4.019 0.916 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.603 2.769 0.540 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.966 3.052 -0.569 1.00 0.00 H new ATOM 953 N THR A 63 3.221 1.863 -4.416 1.00 0.00 N ATOM 954 CA THR A 63 2.465 1.619 -5.640 1.00 0.00 C ATOM 955 C THR A 63 1.027 2.112 -5.504 1.00 0.00 C ATOM 956 O THR A 63 0.087 1.319 -5.460 1.00 0.00 O ATOM 957 CB THR A 63 2.480 0.126 -5.987 1.00 0.00 C ATOM 958 OG1 THR A 63 2.804 -0.653 -4.848 1.00 0.00 O ATOM 959 CG2 THR A 63 3.468 -0.223 -7.080 1.00 0.00 C ATOM 0 H THR A 63 3.319 1.048 -3.811 1.00 0.00 H new ATOM 0 HA THR A 63 2.942 2.175 -6.447 1.00 0.00 H new ATOM 0 HB THR A 63 1.474 -0.098 -6.343 1.00 0.00 H new ATOM 0 HG1 THR A 63 2.963 -1.581 -5.121 1.00 0.00 H new ATOM 0 HG21 THR A 63 3.429 -1.294 -7.277 1.00 0.00 H new ATOM 0 HG22 THR A 63 3.214 0.323 -7.988 1.00 0.00 H new ATOM 0 HG23 THR A 63 4.474 0.051 -6.762 1.00 0.00 H new ATOM 967 N ARG A 64 0.863 3.431 -5.440 1.00 0.00 N ATOM 968 CA ARG A 64 -0.457 4.040 -5.312 1.00 0.00 C ATOM 969 C ARG A 64 -1.266 3.378 -4.191 1.00 0.00 C ATOM 970 O ARG A 64 -1.004 3.619 -3.012 1.00 0.00 O ATOM 971 CB ARG A 64 -1.204 3.960 -6.648 1.00 0.00 C ATOM 972 CG ARG A 64 -0.590 4.818 -7.742 1.00 0.00 C ATOM 973 CD ARG A 64 0.293 3.996 -8.665 1.00 0.00 C ATOM 974 NE ARG A 64 -0.389 3.649 -9.909 1.00 0.00 N ATOM 975 CZ ARG A 64 0.220 3.108 -10.963 1.00 0.00 C ATOM 976 NH1 ARG A 64 1.522 2.851 -10.928 1.00 0.00 N ATOM 977 NH2 ARG A 64 -0.474 2.822 -12.055 1.00 0.00 N ATOM 0 H ARG A 64 1.632 4.100 -5.475 1.00 0.00 H new ATOM 0 HA ARG A 64 -0.328 5.089 -5.047 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -1.225 2.922 -6.981 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -2.239 4.267 -6.495 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -1.382 5.292 -8.322 1.00 0.00 H new ATOM 0 HG3 ARG A 64 -0.002 5.618 -7.292 1.00 0.00 H new ATOM 0 HD2 ARG A 64 1.200 4.556 -8.893 1.00 0.00 H new ATOM 0 HD3 ARG A 64 0.602 3.084 -8.154 1.00 0.00 H new ATOM 0 HE ARG A 64 -1.390 3.832 -9.975 1.00 0.00 H new ATOM 0 HH11 ARG A 64 2.062 3.068 -10.090 1.00 0.00 H new ATOM 0 HH12 ARG A 64 1.982 2.437 -11.739 1.00 0.00 H new ATOM 0 HH21 ARG A 64 -1.475 3.016 -12.089 1.00 0.00 H new ATOM 0 HH22 ARG A 64 -0.007 2.408 -12.862 1.00 0.00 H new ATOM 991 N ASN A 65 -2.243 2.547 -4.552 1.00 0.00 N ATOM 992 CA ASN A 65 -3.074 1.868 -3.564 1.00 0.00 C ATOM 993 C ASN A 65 -2.870 0.357 -3.639 1.00 0.00 C ATOM 994 O ASN A 65 -3.830 -0.413 -3.607 1.00 0.00 O ATOM 995 CB ASN A 65 -4.550 2.217 -3.783 1.00 0.00 C ATOM 996 CG ASN A 65 -5.144 1.524 -4.996 1.00 0.00 C ATOM 997 OD1 ASN A 65 -5.895 0.556 -4.868 1.00 0.00 O ATOM 998 ND2 ASN A 65 -4.811 2.017 -6.184 1.00 0.00 N ATOM 0 H ASN A 65 -2.477 2.329 -5.521 1.00 0.00 H new ATOM 0 HA ASN A 65 -2.777 2.207 -2.571 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -5.120 1.939 -2.896 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -4.650 3.296 -3.901 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -5.181 1.592 -7.034 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -4.186 2.820 -6.246 1.00 0.00 H new ATOM 1005 N TYR A 66 -1.615 -0.056 -3.753 1.00 0.00 N ATOM 1006 CA TYR A 66 -1.287 -1.470 -3.848 1.00 0.00 C ATOM 1007 C TYR A 66 -1.049 -2.088 -2.475 1.00 0.00 C ATOM 1008 O TYR A 66 0.056 -2.011 -1.942 1.00 0.00 O ATOM 1009 CB TYR A 66 -0.049 -1.664 -4.726 1.00 0.00 C ATOM 1010 CG TYR A 66 -0.367 -1.909 -6.186 1.00 0.00 C ATOM 1011 CD1 TYR A 66 -1.519 -1.391 -6.764 1.00 0.00 C ATOM 1012 CD2 TYR A 66 0.488 -2.658 -6.985 1.00 0.00 C ATOM 1013 CE1 TYR A 66 -1.812 -1.614 -8.096 1.00 0.00 C ATOM 1014 CE2 TYR A 66 0.204 -2.884 -8.318 1.00 0.00 C ATOM 1015 CZ TYR A 66 -0.947 -2.360 -8.868 1.00 0.00 C ATOM 1016 OH TYR A 66 -1.233 -2.584 -10.195 1.00 0.00 O ATOM 0 H TYR A 66 -0.809 0.568 -3.782 1.00 0.00 H new ATOM 0 HA TYR A 66 -2.140 -1.977 -4.300 1.00 0.00 H new ATOM 0 HB2 TYR A 66 0.584 -0.781 -4.645 1.00 0.00 H new ATOM 0 HB3 TYR A 66 0.528 -2.506 -4.343 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -2.197 -0.804 -6.162 1.00 0.00 H new ATOM 0 HD2 TYR A 66 1.390 -3.070 -6.557 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -2.713 -1.206 -8.530 1.00 0.00 H new ATOM 0 HE2 TYR A 66 0.879 -3.468 -8.926 1.00 0.00 H new ATOM 0 HH TYR A 66 -0.522 -3.126 -10.596 1.00 0.00 H new ATOM 1026 N CYS A 67 -2.094 -2.712 -1.921 1.00 0.00 N ATOM 1027 CA CYS A 67 -2.022 -3.377 -0.608 1.00 0.00 C ATOM 1028 C CYS A 67 -0.577 -3.604 -0.162 1.00 0.00 C ATOM 1029 O CYS A 67 0.092 -4.520 -0.639 1.00 0.00 O ATOM 1030 CB CYS A 67 -2.754 -4.716 -0.678 1.00 0.00 C ATOM 1031 SG CYS A 67 -3.403 -5.305 0.920 1.00 0.00 S ATOM 0 H CYS A 67 -3.011 -2.772 -2.364 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.496 -2.725 0.126 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.582 -4.627 -1.382 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.074 -5.467 -1.079 1.00 0.00 H new ATOM 1036 N ARG A 68 -0.099 -2.754 0.745 1.00 0.00 N ATOM 1037 CA ARG A 68 1.272 -2.855 1.240 1.00 0.00 C ATOM 1038 C ARG A 68 1.370 -2.418 2.700 1.00 0.00 C ATOM 1039 O ARG A 68 0.385 -1.995 3.303 1.00 0.00 O ATOM 1040 CB ARG A 68 2.206 -1.988 0.389 1.00 0.00 C ATOM 1041 CG ARG A 68 2.556 -2.595 -0.960 1.00 0.00 C ATOM 1042 CD ARG A 68 2.717 -1.522 -2.027 1.00 0.00 C ATOM 1043 NE ARG A 68 4.015 -0.857 -1.945 1.00 0.00 N ATOM 1044 CZ ARG A 68 5.115 -1.294 -2.556 1.00 0.00 C ATOM 1045 NH1 ARG A 68 5.086 -2.400 -3.289 1.00 0.00 N ATOM 1046 NH2 ARG A 68 6.253 -0.623 -2.431 1.00 0.00 N ATOM 0 H ARG A 68 -0.639 -1.990 1.151 1.00 0.00 H new ATOM 0 HA ARG A 68 1.572 -3.900 1.170 1.00 0.00 H new ATOM 0 HB2 ARG A 68 1.737 -1.017 0.228 1.00 0.00 H new ATOM 0 HB3 ARG A 68 3.126 -1.810 0.945 1.00 0.00 H new ATOM 0 HG2 ARG A 68 3.480 -3.167 -0.875 1.00 0.00 H new ATOM 0 HG3 ARG A 68 1.775 -3.294 -1.260 1.00 0.00 H new ATOM 0 HD2 ARG A 68 2.602 -1.972 -3.013 1.00 0.00 H new ATOM 0 HD3 ARG A 68 1.924 -0.782 -1.920 1.00 0.00 H new ATOM 0 HE ARG A 68 4.083 -0.007 -1.386 1.00 0.00 H new ATOM 0 HH11 ARG A 68 4.216 -2.923 -3.388 1.00 0.00 H new ATOM 0 HH12 ARG A 68 5.934 -2.727 -3.753 1.00 0.00 H new ATOM 0 HH21 ARG A 68 6.285 0.227 -1.867 1.00 0.00 H new ATOM 0 HH22 ARG A 68 7.096 -0.957 -2.898 1.00 0.00 H new ATOM 1060 N ASN A 69 2.577 -2.519 3.254 1.00 0.00 N ATOM 1061 CA ASN A 69 2.824 -2.129 4.640 1.00 0.00 C ATOM 1062 C ASN A 69 4.239 -1.564 4.788 1.00 0.00 C ATOM 1063 O ASN A 69 5.195 -2.125 4.255 1.00 0.00 O ATOM 1064 CB ASN A 69 2.632 -3.318 5.586 1.00 0.00 C ATOM 1065 CG ASN A 69 3.137 -4.625 5.002 1.00 0.00 C ATOM 1066 OD1 ASN A 69 2.584 -5.736 5.476 1.00 0.00 O flip ATOM 1067 ND2 ASN A 69 4.013 -4.635 4.136 1.00 0.00 N flip ATOM 0 H ASN A 69 3.400 -2.868 2.763 1.00 0.00 H new ATOM 0 HA ASN A 69 2.103 -1.357 4.908 1.00 0.00 H new ATOM 0 HB2 ASN A 69 3.153 -3.119 6.522 1.00 0.00 H new ATOM 0 HB3 ASN A 69 1.573 -3.418 5.826 1.00 0.00 H new ATOM 0 HD21 ASN A 69 4.409 -3.757 3.801 1.00 0.00 H new ATOM 0 HD22 ASN A 69 4.342 -5.522 3.753 1.00 0.00 H new ATOM 1074 N PRO A 70 4.391 -0.438 5.509 1.00 0.00 N ATOM 1075 CA PRO A 70 5.696 0.199 5.708 1.00 0.00 C ATOM 1076 C PRO A 70 6.638 -0.627 6.582 1.00 0.00 C ATOM 1077 O PRO A 70 7.761 -0.929 6.180 1.00 0.00 O ATOM 1078 CB PRO A 70 5.353 1.524 6.395 1.00 0.00 C ATOM 1079 CG PRO A 70 4.031 1.294 7.042 1.00 0.00 C ATOM 1080 CD PRO A 70 3.303 0.308 6.171 1.00 0.00 C ATOM 0 HA PRO A 70 6.227 0.317 4.763 1.00 0.00 H new ATOM 0 HB2 PRO A 70 6.110 1.794 7.131 1.00 0.00 H new ATOM 0 HB3 PRO A 70 5.303 2.340 5.675 1.00 0.00 H new ATOM 0 HG2 PRO A 70 4.155 0.904 8.052 1.00 0.00 H new ATOM 0 HG3 PRO A 70 3.472 2.226 7.127 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.664 -0.351 6.759 1.00 0.00 H new ATOM 0 HD3 PRO A 70 2.662 0.810 5.446 1.00 0.00 H new ATOM 1088 N ASP A 71 6.182 -0.985 7.779 1.00 0.00 N ATOM 1089 CA ASP A 71 7.000 -1.767 8.700 1.00 0.00 C ATOM 1090 C ASP A 71 7.089 -3.228 8.255 1.00 0.00 C ATOM 1091 O ASP A 71 8.007 -3.603 7.527 1.00 0.00 O ATOM 1092 CB ASP A 71 6.447 -1.669 10.125 1.00 0.00 C ATOM 1093 CG ASP A 71 7.281 -0.758 11.006 1.00 0.00 C ATOM 1094 OD1 ASP A 71 8.523 -0.772 10.866 1.00 0.00 O ATOM 1095 OD2 ASP A 71 6.693 -0.034 11.834 1.00 0.00 O ATOM 0 H ASP A 71 5.255 -0.747 8.132 1.00 0.00 H new ATOM 0 HA ASP A 71 8.008 -1.353 8.690 1.00 0.00 H new ATOM 0 HB2 ASP A 71 5.423 -1.298 10.090 1.00 0.00 H new ATOM 0 HB3 ASP A 71 6.411 -2.665 10.567 1.00 0.00 H new ATOM 1100 N ALA A 72 6.139 -4.053 8.694 1.00 0.00 N ATOM 1101 CA ALA A 72 6.137 -5.465 8.329 1.00 0.00 C ATOM 1102 C ALA A 72 4.759 -6.097 8.524 1.00 0.00 C ATOM 1103 O ALA A 72 3.932 -6.090 7.614 1.00 0.00 O ATOM 1104 CB ALA A 72 7.196 -6.212 9.128 1.00 0.00 C ATOM 0 H ALA A 72 5.368 -3.769 9.298 1.00 0.00 H new ATOM 0 HA ALA A 72 6.377 -5.540 7.268 1.00 0.00 H new ATOM 0 HB1 ALA A 72 7.187 -7.266 8.849 1.00 0.00 H new ATOM 0 HB2 ALA A 72 8.178 -5.789 8.916 1.00 0.00 H new ATOM 0 HB3 ALA A 72 6.983 -6.117 10.193 1.00 0.00 H new ATOM 1110 N GLU A 73 4.516 -6.649 9.713 1.00 0.00 N ATOM 1111 CA GLU A 73 3.239 -7.290 10.013 1.00 0.00 C ATOM 1112 C GLU A 73 2.990 -8.468 9.076 1.00 0.00 C ATOM 1113 O GLU A 73 3.515 -8.508 7.963 1.00 0.00 O ATOM 1114 CB GLU A 73 2.097 -6.281 9.899 1.00 0.00 C ATOM 1115 CG GLU A 73 0.914 -6.596 10.801 1.00 0.00 C ATOM 1116 CD GLU A 73 0.293 -5.353 11.404 1.00 0.00 C ATOM 1117 OE1 GLU A 73 0.753 -4.923 12.483 1.00 0.00 O ATOM 1118 OE2 GLU A 73 -0.653 -4.808 10.798 1.00 0.00 O ATOM 0 H GLU A 73 5.186 -6.664 10.482 1.00 0.00 H new ATOM 0 HA GLU A 73 3.280 -7.664 11.036 1.00 0.00 H new ATOM 0 HB2 GLU A 73 2.475 -5.288 10.143 1.00 0.00 H new ATOM 0 HB3 GLU A 73 1.755 -6.247 8.864 1.00 0.00 H new ATOM 0 HG2 GLU A 73 0.158 -7.134 10.228 1.00 0.00 H new ATOM 0 HG3 GLU A 73 1.239 -7.260 11.602 1.00 0.00 H new ATOM 1125 N ILE A 74 2.189 -9.428 9.537 1.00 0.00 N ATOM 1126 CA ILE A 74 1.872 -10.615 8.738 1.00 0.00 C ATOM 1127 C ILE A 74 1.560 -10.238 7.291 1.00 0.00 C ATOM 1128 O ILE A 74 2.139 -10.794 6.358 1.00 0.00 O ATOM 1129 CB ILE A 74 0.686 -11.429 9.315 1.00 0.00 C ATOM 1130 CG1 ILE A 74 -0.242 -10.550 10.162 1.00 0.00 C ATOM 1131 CG2 ILE A 74 1.204 -12.598 10.138 1.00 0.00 C ATOM 1132 CD1 ILE A 74 -1.473 -11.279 10.660 1.00 0.00 C ATOM 0 H ILE A 74 1.748 -9.409 10.457 1.00 0.00 H new ATOM 0 HA ILE A 74 2.762 -11.243 8.773 1.00 0.00 H new ATOM 0 HB ILE A 74 0.104 -11.812 8.477 1.00 0.00 H new ATOM 0 HG12 ILE A 74 0.314 -10.166 11.017 1.00 0.00 H new ATOM 0 HG13 ILE A 74 -0.553 -9.689 9.571 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.362 -13.163 10.538 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.809 -13.248 9.506 1.00 0.00 H new ATOM 0 HG23 ILE A 74 1.813 -12.222 10.960 1.00 0.00 H new ATOM 0 HD11 ILE A 74 -2.085 -10.598 11.252 1.00 0.00 H new ATOM 0 HD12 ILE A 74 -2.051 -11.640 9.809 1.00 0.00 H new ATOM 0 HD13 ILE A 74 -1.170 -12.124 11.278 1.00 0.00 H new ATOM 1144 N ARG A 75 0.659 -9.278 7.108 1.00 0.00 N ATOM 1145 CA ARG A 75 0.299 -8.824 5.770 1.00 0.00 C ATOM 1146 C ARG A 75 0.013 -7.326 5.765 1.00 0.00 C ATOM 1147 O ARG A 75 -0.219 -6.726 6.815 1.00 0.00 O ATOM 1148 CB ARG A 75 -0.900 -9.621 5.223 1.00 0.00 C ATOM 1149 CG ARG A 75 -2.267 -8.992 5.477 1.00 0.00 C ATOM 1150 CD ARG A 75 -2.799 -9.339 6.856 1.00 0.00 C ATOM 1151 NE ARG A 75 -3.900 -10.298 6.790 1.00 0.00 N ATOM 1152 CZ ARG A 75 -4.357 -10.978 7.839 1.00 0.00 C ATOM 1153 NH1 ARG A 75 -3.806 -10.814 9.033 1.00 0.00 N ATOM 1154 NH2 ARG A 75 -5.364 -11.827 7.690 1.00 0.00 N ATOM 0 H ARG A 75 0.168 -8.802 7.865 1.00 0.00 H new ATOM 0 HA ARG A 75 1.148 -9.005 5.110 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -0.771 -9.750 4.148 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -0.887 -10.616 5.667 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -2.193 -7.909 5.378 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -2.971 -9.334 4.719 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -1.993 -9.753 7.462 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -3.138 -8.430 7.353 1.00 0.00 H new ATOM 0 HE ARG A 75 -4.345 -10.456 5.886 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -3.028 -10.165 9.151 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -4.160 -11.337 9.834 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -5.788 -11.959 6.772 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -5.715 -12.348 8.494 1.00 0.00 H new ATOM 1168 N PRO A 76 0.030 -6.700 4.578 1.00 0.00 N ATOM 1169 CA PRO A 76 -0.222 -5.265 4.426 1.00 0.00 C ATOM 1170 C PRO A 76 -1.361 -4.755 5.307 1.00 0.00 C ATOM 1171 O PRO A 76 -2.333 -5.465 5.562 1.00 0.00 O ATOM 1172 CB PRO A 76 -0.596 -5.152 2.954 1.00 0.00 C ATOM 1173 CG PRO A 76 0.211 -6.211 2.288 1.00 0.00 C ATOM 1174 CD PRO A 76 0.302 -7.347 3.277 1.00 0.00 C ATOM 0 HA PRO A 76 0.637 -4.665 4.726 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -1.664 -5.310 2.801 1.00 0.00 H new ATOM 0 HB3 PRO A 76 -0.360 -4.164 2.558 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -0.261 -6.537 1.361 1.00 0.00 H new ATOM 0 HG3 PRO A 76 1.202 -5.840 2.027 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -0.426 -8.128 3.058 1.00 0.00 H new ATOM 0 HD3 PRO A 76 1.286 -7.815 3.260 1.00 0.00 H new ATOM 1182 N TRP A 77 -1.227 -3.512 5.760 1.00 0.00 N ATOM 1183 CA TRP A 77 -2.237 -2.883 6.606 1.00 0.00 C ATOM 1184 C TRP A 77 -2.398 -1.421 6.242 1.00 0.00 C ATOM 1185 O TRP A 77 -1.651 -0.559 6.707 1.00 0.00 O ATOM 1186 CB TRP A 77 -1.874 -3.023 8.087 1.00 0.00 C ATOM 1187 CG TRP A 77 -0.402 -2.947 8.355 1.00 0.00 C ATOM 1188 CD1 TRP A 77 0.496 -3.973 8.292 1.00 0.00 C ATOM 1189 CD2 TRP A 77 0.344 -1.783 8.731 1.00 0.00 C ATOM 1190 NE1 TRP A 77 1.755 -3.518 8.602 1.00 0.00 N ATOM 1191 CE2 TRP A 77 1.686 -2.178 8.875 1.00 0.00 C ATOM 1192 CE3 TRP A 77 0.007 -0.445 8.956 1.00 0.00 C ATOM 1193 CZ2 TRP A 77 2.691 -1.285 9.235 1.00 0.00 C ATOM 1194 CZ3 TRP A 77 1.005 0.441 9.316 1.00 0.00 C ATOM 1195 CH2 TRP A 77 2.333 0.017 9.450 1.00 0.00 C ATOM 0 H TRP A 77 -0.424 -2.917 5.554 1.00 0.00 H new ATOM 0 HA TRP A 77 -3.185 -3.393 6.436 1.00 0.00 H new ATOM 0 HB2 TRP A 77 -2.378 -2.239 8.651 1.00 0.00 H new ATOM 0 HB3 TRP A 77 -2.253 -3.976 8.457 1.00 0.00 H new ATOM 0 HD1 TRP A 77 0.253 -4.994 8.036 1.00 0.00 H new ATOM 0 HE1 TRP A 77 2.602 -4.086 8.625 1.00 0.00 H new ATOM 0 HE3 TRP A 77 -1.014 -0.110 8.850 1.00 0.00 H new ATOM 0 HZ2 TRP A 77 3.716 -1.609 9.341 1.00 0.00 H new ATOM 0 HZ3 TRP A 77 0.757 1.476 9.497 1.00 0.00 H new ATOM 0 HH2 TRP A 77 3.091 0.734 9.729 1.00 0.00 H new ATOM 1206 N CYS A 78 -3.387 -1.157 5.405 1.00 0.00 N ATOM 1207 CA CYS A 78 -3.672 0.195 4.963 1.00 0.00 C ATOM 1208 C CYS A 78 -5.172 0.431 4.936 1.00 0.00 C ATOM 1209 O CYS A 78 -5.954 -0.438 5.325 1.00 0.00 O ATOM 1210 CB CYS A 78 -3.068 0.461 3.583 1.00 0.00 C ATOM 1211 SG CYS A 78 -3.063 -0.980 2.468 1.00 0.00 S ATOM 0 H CYS A 78 -4.009 -1.867 5.017 1.00 0.00 H new ATOM 0 HA CYS A 78 -3.216 0.888 5.670 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -3.623 1.270 3.108 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -2.043 0.809 3.710 1.00 0.00 H new ATOM 1216 N TYR A 79 -5.569 1.609 4.493 1.00 0.00 N ATOM 1217 CA TYR A 79 -6.977 1.959 4.436 1.00 0.00 C ATOM 1218 C TYR A 79 -7.616 1.423 3.160 1.00 0.00 C ATOM 1219 O TYR A 79 -6.935 0.859 2.306 1.00 0.00 O ATOM 1220 CB TYR A 79 -7.139 3.477 4.530 1.00 0.00 C ATOM 1221 CG TYR A 79 -6.388 4.115 5.689 1.00 0.00 C ATOM 1222 CD1 TYR A 79 -5.676 3.348 6.620 1.00 0.00 C ATOM 1223 CD2 TYR A 79 -6.399 5.494 5.856 1.00 0.00 C ATOM 1224 CE1 TYR A 79 -5.004 3.946 7.669 1.00 0.00 C ATOM 1225 CE2 TYR A 79 -5.729 6.093 6.906 1.00 0.00 C ATOM 1226 CZ TYR A 79 -5.034 5.318 7.806 1.00 0.00 C ATOM 1227 OH TYR A 79 -4.367 5.914 8.852 1.00 0.00 O ATOM 0 H TYR A 79 -4.937 2.340 4.167 1.00 0.00 H new ATOM 0 HA TYR A 79 -7.488 1.500 5.282 1.00 0.00 H new ATOM 0 HB2 TYR A 79 -6.795 3.926 3.598 1.00 0.00 H new ATOM 0 HB3 TYR A 79 -8.199 3.713 4.625 1.00 0.00 H new ATOM 0 HD1 TYR A 79 -5.652 2.273 6.516 1.00 0.00 H new ATOM 0 HD2 TYR A 79 -6.941 6.109 5.153 1.00 0.00 H new ATOM 0 HE1 TYR A 79 -4.458 3.342 8.378 1.00 0.00 H new ATOM 0 HE2 TYR A 79 -5.751 7.167 7.020 1.00 0.00 H new ATOM 0 HH TYR A 79 -3.764 6.604 8.505 1.00 0.00 H new ATOM 1237 N THR A 80 -8.928 1.588 3.040 1.00 0.00 N ATOM 1238 CA THR A 80 -9.651 1.105 1.871 1.00 0.00 C ATOM 1239 C THR A 80 -10.358 2.240 1.145 1.00 0.00 C ATOM 1240 O THR A 80 -10.484 3.346 1.670 1.00 0.00 O ATOM 1241 CB THR A 80 -10.676 0.048 2.282 1.00 0.00 C ATOM 1242 OG1 THR A 80 -11.812 0.653 2.875 1.00 0.00 O ATOM 1243 CG2 THR A 80 -10.132 -0.969 3.261 1.00 0.00 C ATOM 0 H THR A 80 -9.511 2.052 3.737 1.00 0.00 H new ATOM 0 HA THR A 80 -8.921 0.664 1.192 1.00 0.00 H new ATOM 0 HB THR A 80 -10.941 -0.469 1.359 1.00 0.00 H new ATOM 0 HG1 THR A 80 -11.529 1.418 3.418 1.00 0.00 H new ATOM 0 HG21 THR A 80 -10.912 -1.689 3.509 1.00 0.00 H new ATOM 0 HG22 THR A 80 -9.287 -1.491 2.812 1.00 0.00 H new ATOM 0 HG23 THR A 80 -9.804 -0.462 4.168 1.00 0.00 H new ATOM 1251 N MET A 81 -10.827 1.951 -0.062 1.00 0.00 N ATOM 1252 CA MET A 81 -11.538 2.937 -0.861 1.00 0.00 C ATOM 1253 C MET A 81 -12.896 3.259 -0.234 1.00 0.00 C ATOM 1254 O MET A 81 -13.532 4.252 -0.588 1.00 0.00 O ATOM 1255 CB MET A 81 -11.720 2.422 -2.293 1.00 0.00 C ATOM 1256 CG MET A 81 -12.602 3.308 -3.164 1.00 0.00 C ATOM 1257 SD MET A 81 -12.168 5.057 -3.053 1.00 0.00 S ATOM 1258 CE MET A 81 -11.115 5.241 -4.489 1.00 0.00 C ATOM 0 H MET A 81 -10.727 1.039 -0.509 1.00 0.00 H new ATOM 0 HA MET A 81 -10.948 3.853 -0.889 1.00 0.00 H new ATOM 0 HB2 MET A 81 -10.740 2.329 -2.762 1.00 0.00 H new ATOM 0 HB3 MET A 81 -12.152 1.422 -2.256 1.00 0.00 H new ATOM 0 HG2 MET A 81 -12.522 2.984 -4.202 1.00 0.00 H new ATOM 0 HG3 MET A 81 -13.643 3.178 -2.869 1.00 0.00 H new ATOM 0 HE1 MET A 81 -10.767 6.272 -4.556 1.00 0.00 H new ATOM 0 HE2 MET A 81 -10.258 4.574 -4.399 1.00 0.00 H new ATOM 0 HE3 MET A 81 -11.678 4.989 -5.388 1.00 0.00 H new ATOM 1268 N ASP A 82 -13.327 2.415 0.702 1.00 0.00 N ATOM 1269 CA ASP A 82 -14.597 2.609 1.382 1.00 0.00 C ATOM 1270 C ASP A 82 -14.401 3.415 2.664 1.00 0.00 C ATOM 1271 O ASP A 82 -13.662 3.000 3.557 1.00 0.00 O ATOM 1272 CB ASP A 82 -15.233 1.257 1.711 1.00 0.00 C ATOM 1273 CG ASP A 82 -15.715 0.527 0.472 1.00 0.00 C ATOM 1274 OD1 ASP A 82 -15.843 1.175 -0.588 1.00 0.00 O ATOM 1275 OD2 ASP A 82 -15.965 -0.694 0.562 1.00 0.00 O ATOM 0 H ASP A 82 -12.810 1.589 1.004 1.00 0.00 H new ATOM 0 HA ASP A 82 -15.261 3.163 0.718 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -14.508 0.636 2.236 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -16.073 1.409 2.389 1.00 0.00 H new ATOM 1280 N PRO A 83 -15.060 4.582 2.775 1.00 0.00 N ATOM 1281 CA PRO A 83 -14.948 5.440 3.961 1.00 0.00 C ATOM 1282 C PRO A 83 -15.510 4.781 5.219 1.00 0.00 C ATOM 1283 O PRO A 83 -15.316 5.279 6.328 1.00 0.00 O ATOM 1284 CB PRO A 83 -15.773 6.676 3.591 1.00 0.00 C ATOM 1285 CG PRO A 83 -16.708 6.206 2.530 1.00 0.00 C ATOM 1286 CD PRO A 83 -15.961 5.156 1.762 1.00 0.00 C ATOM 0 HA PRO A 83 -13.908 5.661 4.200 1.00 0.00 H new ATOM 0 HB2 PRO A 83 -16.316 7.062 4.454 1.00 0.00 H new ATOM 0 HB3 PRO A 83 -15.136 7.483 3.228 1.00 0.00 H new ATOM 0 HG2 PRO A 83 -17.620 5.797 2.966 1.00 0.00 H new ATOM 0 HG3 PRO A 83 -17.006 7.028 1.879 1.00 0.00 H new ATOM 0 HD2 PRO A 83 -16.633 4.405 1.348 1.00 0.00 H new ATOM 0 HD3 PRO A 83 -15.408 5.584 0.926 1.00 0.00 H new ATOM 1294 N SER A 84 -16.207 3.659 5.044 1.00 0.00 N ATOM 1295 CA SER A 84 -16.792 2.942 6.171 1.00 0.00 C ATOM 1296 C SER A 84 -15.744 2.091 6.881 1.00 0.00 C ATOM 1297 O SER A 84 -15.832 1.860 8.087 1.00 0.00 O ATOM 1298 CB SER A 84 -17.945 2.056 5.694 1.00 0.00 C ATOM 1299 OG SER A 84 -17.755 1.651 4.351 1.00 0.00 O ATOM 0 H SER A 84 -16.379 3.230 4.135 1.00 0.00 H new ATOM 0 HA SER A 84 -17.174 3.679 6.878 1.00 0.00 H new ATOM 0 HB2 SER A 84 -18.022 1.177 6.335 1.00 0.00 H new ATOM 0 HB3 SER A 84 -18.886 2.599 5.784 1.00 0.00 H new ATOM 0 HG SER A 84 -18.504 1.085 4.071 1.00 0.00 H new ATOM 1305 N VAL A 85 -14.752 1.627 6.127 1.00 0.00 N ATOM 1306 CA VAL A 85 -13.689 0.802 6.688 1.00 0.00 C ATOM 1307 C VAL A 85 -12.530 1.656 7.179 1.00 0.00 C ATOM 1308 O VAL A 85 -12.300 1.777 8.381 1.00 0.00 O ATOM 1309 CB VAL A 85 -13.147 -0.206 5.657 1.00 0.00 C ATOM 1310 CG1 VAL A 85 -12.294 -1.261 6.343 1.00 0.00 C ATOM 1311 CG2 VAL A 85 -14.281 -0.847 4.877 1.00 0.00 C ATOM 0 H VAL A 85 -14.663 1.808 5.127 1.00 0.00 H new ATOM 0 HA VAL A 85 -14.129 0.261 7.525 1.00 0.00 H new ATOM 0 HB VAL A 85 -12.519 0.333 4.948 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -11.919 -1.965 5.600 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -11.454 -0.780 6.844 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -12.897 -1.795 7.077 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -13.872 -1.555 4.156 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -14.944 -1.372 5.564 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -14.842 -0.075 4.350 1.00 0.00 H new ATOM 1321 N ARG A 86 -11.795 2.237 6.231 1.00 0.00 N ATOM 1322 CA ARG A 86 -10.641 3.079 6.537 1.00 0.00 C ATOM 1323 C ARG A 86 -9.403 2.241 6.859 1.00 0.00 C ATOM 1324 O ARG A 86 -8.295 2.766 6.894 1.00 0.00 O ATOM 1325 CB ARG A 86 -10.943 4.030 7.701 1.00 0.00 C ATOM 1326 CG ARG A 86 -12.249 4.791 7.542 1.00 0.00 C ATOM 1327 CD ARG A 86 -12.570 5.616 8.779 1.00 0.00 C ATOM 1328 NE ARG A 86 -12.791 4.779 9.957 1.00 0.00 N ATOM 1329 CZ ARG A 86 -11.822 4.373 10.776 1.00 0.00 C ATOM 1330 NH1 ARG A 86 -10.560 4.719 10.550 1.00 0.00 N ATOM 1331 NH2 ARG A 86 -12.116 3.619 11.825 1.00 0.00 N ATOM 0 H ARG A 86 -11.983 2.137 5.233 1.00 0.00 H new ATOM 0 HA ARG A 86 -10.433 3.670 5.645 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -10.976 3.457 8.628 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -10.125 4.744 7.797 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -12.186 5.446 6.673 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -13.060 4.088 7.352 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -11.751 6.308 8.975 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -13.459 6.219 8.591 1.00 0.00 H new ATOM 0 HE ARG A 86 -13.746 4.488 10.165 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -10.327 5.300 9.745 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -9.824 4.404 11.182 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -13.083 3.350 12.005 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -11.375 3.307 12.453 1.00 0.00 H new ATOM 1345 N TRP A 87 -9.586 0.944 7.098 1.00 0.00 N ATOM 1346 CA TRP A 87 -8.460 0.070 7.411 1.00 0.00 C ATOM 1347 C TRP A 87 -8.859 -1.403 7.289 1.00 0.00 C ATOM 1348 O TRP A 87 -9.962 -1.789 7.675 1.00 0.00 O ATOM 1349 CB TRP A 87 -7.920 0.403 8.810 1.00 0.00 C ATOM 1350 CG TRP A 87 -7.443 -0.777 9.598 1.00 0.00 C ATOM 1351 CD1 TRP A 87 -8.207 -1.785 10.102 1.00 0.00 C ATOM 1352 CD2 TRP A 87 -6.094 -1.059 9.984 1.00 0.00 C ATOM 1353 NE1 TRP A 87 -7.417 -2.683 10.776 1.00 0.00 N ATOM 1354 CE2 TRP A 87 -6.115 -2.258 10.717 1.00 0.00 C ATOM 1355 CE3 TRP A 87 -4.872 -0.414 9.777 1.00 0.00 C ATOM 1356 CZ2 TRP A 87 -4.960 -2.824 11.245 1.00 0.00 C ATOM 1357 CZ3 TRP A 87 -3.726 -0.977 10.302 1.00 0.00 C ATOM 1358 CH2 TRP A 87 -3.776 -2.174 11.028 1.00 0.00 C ATOM 0 H TRP A 87 -10.494 0.480 7.081 1.00 0.00 H new ATOM 0 HA TRP A 87 -7.662 0.242 6.688 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -7.097 1.110 8.707 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -8.704 0.907 9.376 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -9.278 -1.866 9.988 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -7.745 -3.528 11.244 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -4.825 0.508 9.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -4.996 -3.745 11.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -2.776 -0.487 10.151 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -2.862 -2.592 11.424 1.00 0.00 H new ATOM 1369 N GLU A 88 -7.952 -2.221 6.757 1.00 0.00 N ATOM 1370 CA GLU A 88 -8.216 -3.649 6.594 1.00 0.00 C ATOM 1371 C GLU A 88 -6.928 -4.440 6.404 1.00 0.00 C ATOM 1372 O GLU A 88 -5.896 -3.897 6.012 1.00 0.00 O ATOM 1373 CB GLU A 88 -9.141 -3.894 5.409 1.00 0.00 C ATOM 1374 CG GLU A 88 -10.585 -4.124 5.816 1.00 0.00 C ATOM 1375 CD GLU A 88 -10.747 -5.263 6.805 1.00 0.00 C ATOM 1376 OE1 GLU A 88 -9.730 -5.902 7.151 1.00 0.00 O ATOM 1377 OE2 GLU A 88 -11.894 -5.517 7.232 1.00 0.00 O ATOM 0 H GLU A 88 -7.032 -1.921 6.433 1.00 0.00 H new ATOM 0 HA GLU A 88 -8.700 -3.992 7.508 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -9.092 -3.039 4.735 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -8.785 -4.760 4.851 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -10.983 -3.209 6.255 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -11.178 -4.335 4.926 1.00 0.00 H new ATOM 1384 N TYR A 89 -7.017 -5.730 6.682 1.00 0.00 N ATOM 1385 CA TYR A 89 -5.880 -6.636 6.541 1.00 0.00 C ATOM 1386 C TYR A 89 -5.860 -7.285 5.165 1.00 0.00 C ATOM 1387 O TYR A 89 -6.833 -7.918 4.764 1.00 0.00 O ATOM 1388 CB TYR A 89 -5.925 -7.713 7.622 1.00 0.00 C ATOM 1389 CG TYR A 89 -5.548 -7.192 8.982 1.00 0.00 C ATOM 1390 CD1 TYR A 89 -6.320 -6.227 9.606 1.00 0.00 C ATOM 1391 CD2 TYR A 89 -4.416 -7.656 9.638 1.00 0.00 C ATOM 1392 CE1 TYR A 89 -5.979 -5.735 10.847 1.00 0.00 C ATOM 1393 CE2 TYR A 89 -4.064 -7.171 10.880 1.00 0.00 C ATOM 1394 CZ TYR A 89 -4.849 -6.209 11.482 1.00 0.00 C ATOM 1395 OH TYR A 89 -4.505 -5.721 12.722 1.00 0.00 O ATOM 0 H TYR A 89 -7.871 -6.180 7.010 1.00 0.00 H new ATOM 0 HA TYR A 89 -4.969 -6.049 6.655 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -6.929 -8.135 7.666 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -5.250 -8.524 7.349 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -7.205 -5.853 9.112 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -3.801 -8.409 9.168 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -6.593 -4.983 11.320 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -3.180 -7.541 11.378 1.00 0.00 H new ATOM 0 HH TYR A 89 -3.684 -6.159 13.030 1.00 0.00 H new ATOM 1405 N CYS A 90 -4.746 -7.132 4.449 1.00 0.00 N ATOM 1406 CA CYS A 90 -4.597 -7.708 3.112 1.00 0.00 C ATOM 1407 C CYS A 90 -5.187 -9.116 3.042 1.00 0.00 C ATOM 1408 O CYS A 90 -5.002 -9.924 3.952 1.00 0.00 O ATOM 1409 CB CYS A 90 -3.122 -7.738 2.712 1.00 0.00 C ATOM 1410 SG CYS A 90 -2.815 -7.247 0.984 1.00 0.00 S ATOM 0 H CYS A 90 -3.931 -6.612 4.774 1.00 0.00 H new ATOM 0 HA CYS A 90 -5.147 -7.077 2.413 1.00 0.00 H new ATOM 0 HB2 CYS A 90 -2.563 -7.075 3.372 1.00 0.00 H new ATOM 0 HB3 CYS A 90 -2.734 -8.745 2.868 1.00 0.00 H new ATOM 1415 N ASN A 91 -5.910 -9.397 1.961 1.00 0.00 N ATOM 1416 CA ASN A 91 -6.542 -10.699 1.780 1.00 0.00 C ATOM 1417 C ASN A 91 -5.509 -11.827 1.717 1.00 0.00 C ATOM 1418 O ASN A 91 -4.834 -12.024 0.707 1.00 0.00 O ATOM 1419 CB ASN A 91 -7.447 -10.691 0.535 1.00 0.00 C ATOM 1420 CG ASN A 91 -6.700 -10.819 -0.784 1.00 0.00 C ATOM 1421 OD1 ASN A 91 -5.517 -10.226 -0.875 1.00 0.00 O flip ATOM 1422 ND2 ASN A 91 -7.193 -11.447 -1.721 1.00 0.00 N flip ATOM 0 H ASN A 91 -6.072 -8.740 1.198 1.00 0.00 H new ATOM 0 HA ASN A 91 -7.167 -10.892 2.652 1.00 0.00 H new ATOM 0 HB2 ASN A 91 -8.162 -11.510 0.615 1.00 0.00 H new ATOM 0 HB3 ASN A 91 -8.022 -9.765 0.525 1.00 0.00 H new ATOM 0 HD21 ASN A 91 -8.106 -11.890 -1.614 1.00 0.00 H new ATOM 0 HD22 ASN A 91 -6.689 -11.524 -2.604 1.00 0.00 H new ATOM 1429 N LEU A 92 -5.396 -12.571 2.817 1.00 0.00 N ATOM 1430 CA LEU A 92 -4.464 -13.682 2.914 1.00 0.00 C ATOM 1431 C LEU A 92 -4.859 -14.625 4.049 1.00 0.00 C ATOM 1432 O LEU A 92 -4.878 -14.240 5.218 1.00 0.00 O ATOM 1433 CB LEU A 92 -3.042 -13.182 3.143 1.00 0.00 C ATOM 1434 CG LEU A 92 -2.370 -12.550 1.922 1.00 0.00 C ATOM 1435 CD1 LEU A 92 -2.575 -11.043 1.920 1.00 0.00 C ATOM 1436 CD2 LEU A 92 -0.886 -12.888 1.896 1.00 0.00 C ATOM 0 H LEU A 92 -5.948 -12.417 3.661 1.00 0.00 H new ATOM 0 HA LEU A 92 -4.502 -14.225 1.970 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -3.057 -12.449 3.950 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -2.430 -14.018 3.483 1.00 0.00 H new ATOM 0 HG LEU A 92 -2.832 -12.960 1.024 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -2.090 -10.611 1.045 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -3.642 -10.821 1.891 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -2.140 -10.615 2.823 1.00 0.00 H new ATOM 0 HD21 LEU A 92 -0.424 -12.431 1.021 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -0.410 -12.506 2.799 1.00 0.00 H new ATOM 0 HD23 LEU A 92 -0.760 -13.970 1.849 1.00 0.00 H new ATOM 1448 N THR A 93 -5.166 -15.857 3.687 1.00 0.00 N ATOM 1449 CA THR A 93 -5.558 -16.884 4.644 1.00 0.00 C ATOM 1450 C THR A 93 -4.501 -17.965 4.747 1.00 0.00 C ATOM 1451 O THR A 93 -3.932 -18.390 3.751 1.00 0.00 O ATOM 1452 CB THR A 93 -6.885 -17.520 4.245 1.00 0.00 C ATOM 1453 OG1 THR A 93 -6.824 -18.091 2.951 1.00 0.00 O ATOM 1454 CG2 THR A 93 -8.027 -16.544 4.271 1.00 0.00 C ATOM 0 H THR A 93 -5.152 -16.178 2.719 1.00 0.00 H new ATOM 0 HA THR A 93 -5.668 -16.398 5.614 1.00 0.00 H new ATOM 0 HB THR A 93 -7.065 -18.297 4.988 1.00 0.00 H new ATOM 0 HG1 THR A 93 -7.296 -17.513 2.316 1.00 0.00 H new ATOM 0 HG21 THR A 93 -8.946 -17.052 3.978 1.00 0.00 H new ATOM 0 HG22 THR A 93 -8.139 -16.142 5.278 1.00 0.00 H new ATOM 0 HG23 THR A 93 -7.825 -15.729 3.576 1.00 0.00 H new ATOM 1462 N ARG A 94 -4.252 -18.417 5.954 1.00 0.00 N ATOM 1463 CA ARG A 94 -3.261 -19.450 6.174 1.00 0.00 C ATOM 1464 C ARG A 94 -3.643 -20.735 5.447 1.00 0.00 C ATOM 1465 O ARG A 94 -4.635 -21.384 5.778 1.00 0.00 O ATOM 1466 CB ARG A 94 -3.121 -19.691 7.668 1.00 0.00 C ATOM 1467 CG ARG A 94 -1.955 -18.938 8.288 1.00 0.00 C ATOM 1468 CD ARG A 94 -2.234 -18.569 9.736 1.00 0.00 C ATOM 1469 NE ARG A 94 -2.094 -19.715 10.630 1.00 0.00 N ATOM 1470 CZ ARG A 94 -2.338 -19.668 11.938 1.00 0.00 C ATOM 1471 NH1 ARG A 94 -2.732 -18.537 12.507 1.00 0.00 N ATOM 1472 NH2 ARG A 94 -2.185 -20.758 12.678 1.00 0.00 N ATOM 0 H ARG A 94 -4.720 -18.088 6.799 1.00 0.00 H new ATOM 0 HA ARG A 94 -2.303 -19.123 5.771 1.00 0.00 H new ATOM 0 HB2 ARG A 94 -4.044 -19.393 8.166 1.00 0.00 H new ATOM 0 HB3 ARG A 94 -2.993 -20.758 7.847 1.00 0.00 H new ATOM 0 HG2 ARG A 94 -1.056 -19.551 8.235 1.00 0.00 H new ATOM 0 HG3 ARG A 94 -1.758 -18.033 7.713 1.00 0.00 H new ATOM 0 HD2 ARG A 94 -1.549 -17.781 10.048 1.00 0.00 H new ATOM 0 HD3 ARG A 94 -3.243 -18.166 9.819 1.00 0.00 H new ATOM 0 HE ARG A 94 -1.792 -20.603 10.229 1.00 0.00 H new ATOM 0 HH11 ARG A 94 -2.850 -17.696 11.942 1.00 0.00 H new ATOM 0 HH12 ARG A 94 -2.917 -18.508 13.510 1.00 0.00 H new ATOM 0 HH21 ARG A 94 -1.881 -21.630 12.245 1.00 0.00 H new ATOM 0 HH22 ARG A 94 -2.371 -20.724 13.680 1.00 0.00 H new ATOM 1486 N CYS A 95 -2.842 -21.085 4.444 1.00 0.00 N ATOM 1487 CA CYS A 95 -3.077 -22.281 3.646 1.00 0.00 C ATOM 1488 C CYS A 95 -2.530 -23.522 4.349 1.00 0.00 C ATOM 1489 O CYS A 95 -1.762 -23.415 5.305 1.00 0.00 O ATOM 1490 CB CYS A 95 -2.435 -22.128 2.265 1.00 0.00 C ATOM 1491 SG CYS A 95 -3.633 -21.894 0.910 1.00 0.00 S ATOM 0 H CYS A 95 -2.019 -20.551 4.165 1.00 0.00 H new ATOM 0 HA CYS A 95 -4.153 -22.405 3.525 1.00 0.00 H new ATOM 0 HB2 CYS A 95 -1.754 -21.277 2.285 1.00 0.00 H new ATOM 0 HB3 CYS A 95 -1.834 -23.013 2.055 1.00 0.00 H new