USER MOD reduce.3.24.130724 H: found=0, std=0, add=604, rem=0, adj=28 USER MOD reduce.3.24.130724 removed 605 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 45 MET CE :methyl -156:sc= -6.15! (180deg=-6.53!) USER MOD Set 1.2: A 50 HIS : no HE2:sc= -10.2! C(o=-16!,f=-21!) USER MOD Set 2.1: A 40 GLN :FLIP amide:sc= -2.34! F(o=-12,f=-9.8!) USER MOD Set 2.2: A 41 SER OG : rot 180:sc= -0.902 USER MOD Set 2.3: A 44 SER OG : rot -149:sc= -1.22! USER MOD Set 2.4: A 48 HIS : no HE2:sc= -2.99 K(o=-9.8,f=-11!) USER MOD Set 2.5: A 81 MET CE :methyl 173:sc= -2.36 (180deg=-1.96) USER MOD Set 3.1: A 31 SER OG : rot 80:sc= -2.32! USER MOD Set 3.2: A 65 ASN :FLIP amide:sc= -0.786 F(o=-3.9,f=-3.1) USER MOD Single : A 19 TYR OH : rot 120:sc= -1.59 USER MOD Single : A 24 GLN : amide:sc= -1.69 K(o=-1.7,f=-3.6!) USER MOD Single : A 25 SER OG : rot 13:sc= 2.07 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc=-0.00288 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -7.34! USER MOD Single : A 35 THR OG1 : rot 180:sc= -1.99! USER MOD Single : A 38 THR OG1 : rot 178:sc= -1.07 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 151:sc= -2.1 USER MOD Single : A 59 ASN : amide:sc= -0.298 X(o=-0.3,f=0) USER MOD Single : A 63 THR OG1 : rot 180:sc= -1.08 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 ASN : amide:sc= -5.22 K(o=-5.2,f=-11!) USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 80 THR OG1 : rot 76:sc= -1.09 USER MOD Single : A 84 SER OG : rot -54:sc= 0.0135 USER MOD Single : A 89 TYR OH : rot 180:sc= 0 USER MOD Single : A 91 ASN : amide:sc= -3.53 K(o=-3.5,f=-9.2!) USER MOD Single : A 93 THR OG1 : rot -114:sc= -3.16! USER MOD ----------------------------------------------------------------- ATOM 235 N ASP A 17 -9.215 -15.356 2.135 1.00 0.00 N ATOM 236 CA ASP A 17 -8.000 -15.111 1.367 1.00 0.00 C ATOM 237 C ASP A 17 -6.761 -15.439 2.193 1.00 0.00 C ATOM 238 O ASP A 17 -6.499 -14.801 3.210 1.00 0.00 O ATOM 239 CB ASP A 17 -7.949 -13.654 0.906 1.00 0.00 C ATOM 240 CG ASP A 17 -9.258 -13.196 0.294 1.00 0.00 C ATOM 241 OD1 ASP A 17 -9.725 -13.847 -0.664 1.00 0.00 O ATOM 242 OD2 ASP A 17 -9.814 -12.185 0.770 1.00 0.00 O ATOM 0 HA ASP A 17 -8.014 -15.761 0.492 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.705 -13.015 1.755 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -7.148 -13.534 0.176 1.00 0.00 H new ATOM 247 N CYS A 18 -6.002 -16.435 1.745 1.00 0.00 N ATOM 248 CA CYS A 18 -4.794 -16.855 2.442 1.00 0.00 C ATOM 249 C CYS A 18 -3.555 -16.309 1.735 1.00 0.00 C ATOM 250 O CYS A 18 -3.569 -16.072 0.528 1.00 0.00 O ATOM 251 CB CYS A 18 -4.753 -18.391 2.540 1.00 0.00 C ATOM 252 SG CYS A 18 -3.346 -19.201 1.705 1.00 0.00 S ATOM 0 H CYS A 18 -6.205 -16.967 0.899 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.804 -16.450 3.454 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.735 -18.669 3.594 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.678 -18.788 2.121 1.00 0.00 H new ATOM 257 N TYR A 19 -2.489 -16.097 2.502 1.00 0.00 N ATOM 258 CA TYR A 19 -1.250 -15.564 1.957 1.00 0.00 C ATOM 259 C TYR A 19 -0.201 -16.665 1.825 1.00 0.00 C ATOM 260 O TYR A 19 -0.469 -17.827 2.128 1.00 0.00 O ATOM 261 CB TYR A 19 -0.716 -14.437 2.846 1.00 0.00 C ATOM 262 CG TYR A 19 -0.186 -14.893 4.188 1.00 0.00 C ATOM 263 CD1 TYR A 19 1.050 -15.520 4.299 1.00 0.00 C ATOM 264 CD2 TYR A 19 -0.923 -14.685 5.344 1.00 0.00 C ATOM 265 CE1 TYR A 19 1.533 -15.927 5.528 1.00 0.00 C ATOM 266 CE2 TYR A 19 -0.448 -15.089 6.575 1.00 0.00 C ATOM 267 CZ TYR A 19 0.780 -15.710 6.663 1.00 0.00 C ATOM 268 OH TYR A 19 1.258 -16.113 7.888 1.00 0.00 O ATOM 0 H TYR A 19 -2.461 -16.287 3.504 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.460 -15.162 0.966 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.080 -13.917 2.313 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.514 -13.713 3.012 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.641 -15.691 3.412 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.885 -14.199 5.280 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.495 -16.412 5.599 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.035 -14.920 7.465 1.00 0.00 H new ATOM 0 HH TYR A 19 1.342 -15.335 8.478 1.00 0.00 H new ATOM 278 N ARG A 20 0.993 -16.294 1.377 1.00 0.00 N ATOM 279 CA ARG A 20 2.075 -17.259 1.215 1.00 0.00 C ATOM 280 C ARG A 20 3.436 -16.589 1.370 1.00 0.00 C ATOM 281 O ARG A 20 3.551 -15.367 1.272 1.00 0.00 O ATOM 282 CB ARG A 20 1.978 -17.936 -0.149 1.00 0.00 C ATOM 283 CG ARG A 20 0.867 -18.970 -0.233 1.00 0.00 C ATOM 284 CD ARG A 20 1.310 -20.205 -1.003 1.00 0.00 C ATOM 285 NE ARG A 20 0.229 -20.761 -1.813 1.00 0.00 N ATOM 286 CZ ARG A 20 -0.146 -20.266 -2.990 1.00 0.00 C ATOM 287 NH1 ARG A 20 0.469 -19.205 -3.497 1.00 0.00 N ATOM 288 NH2 ARG A 20 -1.138 -20.834 -3.662 1.00 0.00 N ATOM 0 H ARG A 20 1.236 -15.337 1.121 1.00 0.00 H new ATOM 0 HA ARG A 20 1.975 -18.013 1.996 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.815 -17.176 -0.913 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.929 -18.417 -0.376 1.00 0.00 H new ATOM 0 HG2 ARG A 20 0.560 -19.258 0.772 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -0.004 -18.530 -0.719 1.00 0.00 H new ATOM 0 HD2 ARG A 20 2.151 -19.948 -1.647 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.664 -20.961 -0.303 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.268 -21.577 -1.455 1.00 0.00 H new ATOM 0 HH11 ARG A 20 1.233 -18.765 -2.984 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.178 -18.830 -4.400 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.613 -21.650 -3.277 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.426 -20.455 -4.564 1.00 0.00 H new ATOM 302 N GLY A 21 4.463 -17.397 1.614 1.00 0.00 N ATOM 303 CA GLY A 21 5.804 -16.865 1.782 1.00 0.00 C ATOM 304 C GLY A 21 5.862 -15.774 2.831 1.00 0.00 C ATOM 305 O GLY A 21 6.015 -16.053 4.021 1.00 0.00 O ATOM 0 H GLY A 21 4.391 -18.411 1.698 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.480 -17.672 2.063 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.158 -16.470 0.830 1.00 0.00 H new ATOM 309 N ASP A 22 5.725 -14.530 2.390 1.00 0.00 N ATOM 310 CA ASP A 22 5.750 -13.390 3.298 1.00 0.00 C ATOM 311 C ASP A 22 4.462 -12.588 3.185 1.00 0.00 C ATOM 312 O ASP A 22 4.377 -11.643 2.401 1.00 0.00 O ATOM 313 CB ASP A 22 6.947 -12.482 3.005 1.00 0.00 C ATOM 314 CG ASP A 22 7.206 -12.320 1.519 1.00 0.00 C ATOM 315 OD1 ASP A 22 6.280 -12.583 0.723 1.00 0.00 O ATOM 316 OD2 ASP A 22 8.335 -11.931 1.152 1.00 0.00 O ATOM 0 H ASP A 22 5.595 -14.285 1.409 1.00 0.00 H new ATOM 0 HA ASP A 22 5.843 -13.776 4.313 1.00 0.00 H new ATOM 0 HB2 ASP A 22 6.772 -11.502 3.449 1.00 0.00 H new ATOM 0 HB3 ASP A 22 7.836 -12.894 3.482 1.00 0.00 H new ATOM 321 N GLY A 23 3.458 -12.969 3.974 1.00 0.00 N ATOM 322 CA GLY A 23 2.184 -12.268 3.949 1.00 0.00 C ATOM 323 C GLY A 23 2.354 -10.760 3.944 1.00 0.00 C ATOM 324 O GLY A 23 1.513 -10.034 3.417 1.00 0.00 O ATOM 0 H GLY A 23 3.504 -13.750 4.629 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.623 -12.571 3.065 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.594 -12.562 4.817 1.00 0.00 H new ATOM 328 N GLN A 24 3.455 -10.291 4.528 1.00 0.00 N ATOM 329 CA GLN A 24 3.748 -8.863 4.588 1.00 0.00 C ATOM 330 C GLN A 24 3.596 -8.215 3.213 1.00 0.00 C ATOM 331 O GLN A 24 2.682 -7.422 2.987 1.00 0.00 O ATOM 332 CB GLN A 24 5.168 -8.636 5.115 1.00 0.00 C ATOM 333 CG GLN A 24 5.519 -9.494 6.320 1.00 0.00 C ATOM 334 CD GLN A 24 6.613 -10.500 6.023 1.00 0.00 C ATOM 335 OE1 GLN A 24 7.463 -10.276 5.161 1.00 0.00 O ATOM 336 NE2 GLN A 24 6.597 -11.619 6.738 1.00 0.00 N ATOM 0 H GLN A 24 4.160 -10.883 4.967 1.00 0.00 H new ATOM 0 HA GLN A 24 3.034 -8.400 5.269 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.880 -8.841 4.315 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.283 -7.586 5.383 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.837 -8.849 7.140 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.627 -10.022 6.657 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.874 -11.764 7.443 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.308 -12.334 6.583 1.00 0.00 H new ATOM 345 N SER A 25 4.498 -8.561 2.298 1.00 0.00 N ATOM 346 CA SER A 25 4.467 -8.020 0.944 1.00 0.00 C ATOM 347 C SER A 25 4.340 -6.498 0.956 1.00 0.00 C ATOM 348 O SER A 25 3.238 -5.960 1.050 1.00 0.00 O ATOM 349 CB SER A 25 3.308 -8.632 0.155 1.00 0.00 C ATOM 350 OG SER A 25 2.059 -8.177 0.648 1.00 0.00 O ATOM 0 H SER A 25 5.261 -9.215 2.471 1.00 0.00 H new ATOM 0 HA SER A 25 5.409 -8.279 0.461 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.403 -8.371 -0.899 1.00 0.00 H new ATOM 0 HB3 SER A 25 3.354 -9.719 0.220 1.00 0.00 H new ATOM 0 HG SER A 25 2.202 -7.418 1.251 1.00 0.00 H new ATOM 356 N TYR A 26 5.474 -5.812 0.857 1.00 0.00 N ATOM 357 CA TYR A 26 5.484 -4.354 0.853 1.00 0.00 C ATOM 358 C TYR A 26 5.552 -3.814 -0.574 1.00 0.00 C ATOM 359 O TYR A 26 6.080 -2.730 -0.815 1.00 0.00 O ATOM 360 CB TYR A 26 6.661 -3.826 1.678 1.00 0.00 C ATOM 361 CG TYR A 26 8.005 -3.954 0.992 1.00 0.00 C ATOM 362 CD1 TYR A 26 8.662 -5.176 0.930 1.00 0.00 C ATOM 363 CD2 TYR A 26 8.613 -2.851 0.404 1.00 0.00 C ATOM 364 CE1 TYR A 26 9.889 -5.295 0.305 1.00 0.00 C ATOM 365 CE2 TYR A 26 9.838 -2.963 -0.224 1.00 0.00 C ATOM 366 CZ TYR A 26 10.472 -4.185 -0.272 1.00 0.00 C ATOM 367 OH TYR A 26 11.693 -4.301 -0.896 1.00 0.00 O ATOM 0 H TYR A 26 6.396 -6.241 0.779 1.00 0.00 H new ATOM 0 HA TYR A 26 4.555 -4.007 1.305 1.00 0.00 H new ATOM 0 HB2 TYR A 26 6.484 -2.777 1.913 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.696 -4.363 2.626 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.207 -6.047 1.377 1.00 0.00 H new ATOM 0 HD2 TYR A 26 8.120 -1.891 0.439 1.00 0.00 H new ATOM 0 HE1 TYR A 26 10.389 -6.252 0.268 1.00 0.00 H new ATOM 0 HE2 TYR A 26 10.297 -2.096 -0.676 1.00 0.00 H new ATOM 0 HH TYR A 26 11.963 -3.428 -1.251 1.00 0.00 H new ATOM 377 N ARG A 27 5.013 -4.582 -1.517 1.00 0.00 N ATOM 378 CA ARG A 27 5.009 -4.187 -2.921 1.00 0.00 C ATOM 379 C ARG A 27 4.331 -5.251 -3.778 1.00 0.00 C ATOM 380 O ARG A 27 4.768 -5.539 -4.892 1.00 0.00 O ATOM 381 CB ARG A 27 6.438 -3.952 -3.414 1.00 0.00 C ATOM 382 CG ARG A 27 7.414 -5.037 -2.988 1.00 0.00 C ATOM 383 CD ARG A 27 8.468 -5.288 -4.056 1.00 0.00 C ATOM 384 NE ARG A 27 9.286 -6.461 -3.753 1.00 0.00 N ATOM 385 CZ ARG A 27 8.839 -7.712 -3.815 1.00 0.00 C ATOM 386 NH1 ARG A 27 7.583 -7.959 -4.169 1.00 0.00 N ATOM 387 NH2 ARG A 27 9.649 -8.721 -3.523 1.00 0.00 N ATOM 0 H ARG A 27 4.573 -5.483 -1.333 1.00 0.00 H new ATOM 0 HA ARG A 27 4.447 -3.257 -3.011 1.00 0.00 H new ATOM 0 HB2 ARG A 27 6.432 -3.887 -4.502 1.00 0.00 H new ATOM 0 HB3 ARG A 27 6.790 -2.991 -3.039 1.00 0.00 H new ATOM 0 HG2 ARG A 27 7.900 -4.746 -2.057 1.00 0.00 H new ATOM 0 HG3 ARG A 27 6.870 -5.960 -2.788 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.981 -5.425 -5.021 1.00 0.00 H new ATOM 0 HD3 ARG A 27 9.110 -4.412 -4.145 1.00 0.00 H new ATOM 0 HE ARG A 27 10.257 -6.311 -3.478 1.00 0.00 H new ATOM 0 HH11 ARG A 27 6.956 -7.187 -4.395 1.00 0.00 H new ATOM 0 HH12 ARG A 27 7.246 -8.921 -4.215 1.00 0.00 H new ATOM 0 HH21 ARG A 27 10.615 -8.537 -3.251 1.00 0.00 H new ATOM 0 HH22 ARG A 27 9.306 -9.680 -3.571 1.00 0.00 H new ATOM 401 N GLY A 28 3.261 -5.836 -3.247 1.00 0.00 N ATOM 402 CA GLY A 28 2.540 -6.864 -3.973 1.00 0.00 C ATOM 403 C GLY A 28 2.011 -6.376 -5.306 1.00 0.00 C ATOM 404 O GLY A 28 2.252 -5.234 -5.698 1.00 0.00 O ATOM 0 H GLY A 28 2.881 -5.616 -2.326 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.199 -7.716 -4.138 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.708 -7.218 -3.364 1.00 0.00 H new ATOM 408 N THR A 29 1.288 -7.244 -6.006 1.00 0.00 N ATOM 409 CA THR A 29 0.722 -6.898 -7.303 1.00 0.00 C ATOM 410 C THR A 29 -0.779 -6.629 -7.199 1.00 0.00 C ATOM 411 O THR A 29 -1.368 -6.006 -8.082 1.00 0.00 O ATOM 412 CB THR A 29 0.978 -8.021 -8.309 1.00 0.00 C ATOM 413 OG1 THR A 29 0.368 -9.226 -7.883 1.00 0.00 O ATOM 414 CG2 THR A 29 2.450 -8.305 -8.526 1.00 0.00 C ATOM 0 H THR A 29 1.081 -8.193 -5.696 1.00 0.00 H new ATOM 0 HA THR A 29 1.210 -5.986 -7.647 1.00 0.00 H new ATOM 0 HB THR A 29 0.548 -7.671 -9.247 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.542 -9.931 -8.541 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.562 -9.112 -9.250 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.942 -7.408 -8.903 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.907 -8.600 -7.581 1.00 0.00 H new ATOM 422 N LEU A 30 -1.394 -7.097 -6.116 1.00 0.00 N ATOM 423 CA LEU A 30 -2.825 -6.896 -5.910 1.00 0.00 C ATOM 424 C LEU A 30 -3.088 -5.604 -5.146 1.00 0.00 C ATOM 425 O LEU A 30 -2.264 -5.164 -4.345 1.00 0.00 O ATOM 426 CB LEU A 30 -3.454 -8.080 -5.163 1.00 0.00 C ATOM 427 CG LEU A 30 -2.514 -8.859 -4.240 1.00 0.00 C ATOM 428 CD1 LEU A 30 -3.303 -9.583 -3.158 1.00 0.00 C ATOM 429 CD2 LEU A 30 -1.683 -9.844 -5.048 1.00 0.00 C ATOM 0 H LEU A 30 -0.927 -7.615 -5.372 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.288 -6.825 -6.894 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.290 -7.709 -4.570 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.867 -8.771 -5.898 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.841 -8.153 -3.753 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.617 -10.131 -2.512 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.858 -8.856 -2.564 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.000 -10.281 -3.622 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.018 -10.392 -4.381 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.344 -10.545 -5.558 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.091 -9.302 -5.785 1.00 0.00 H new ATOM 441 N SER A 31 -4.246 -5.002 -5.396 1.00 0.00 N ATOM 442 CA SER A 31 -4.630 -3.762 -4.729 1.00 0.00 C ATOM 443 C SER A 31 -5.872 -3.970 -3.864 1.00 0.00 C ATOM 444 O SER A 31 -6.305 -3.061 -3.158 1.00 0.00 O ATOM 445 CB SER A 31 -4.894 -2.664 -5.760 1.00 0.00 C ATOM 446 OG SER A 31 -3.710 -1.944 -6.054 1.00 0.00 O ATOM 0 H SER A 31 -4.938 -5.354 -6.058 1.00 0.00 H new ATOM 0 HA SER A 31 -3.806 -3.457 -4.084 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.290 -3.107 -6.674 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.654 -1.981 -5.381 1.00 0.00 H new ATOM 0 HG SER A 31 -3.165 -2.455 -6.688 1.00 0.00 H new ATOM 452 N THR A 32 -6.436 -5.173 -3.923 1.00 0.00 N ATOM 453 CA THR A 32 -7.622 -5.500 -3.145 1.00 0.00 C ATOM 454 C THR A 32 -7.247 -5.815 -1.706 1.00 0.00 C ATOM 455 O THR A 32 -6.072 -5.987 -1.385 1.00 0.00 O ATOM 456 CB THR A 32 -8.348 -6.693 -3.769 1.00 0.00 C ATOM 457 OG1 THR A 32 -8.368 -6.584 -5.182 1.00 0.00 O ATOM 458 CG2 THR A 32 -9.779 -6.836 -3.301 1.00 0.00 C ATOM 0 H THR A 32 -6.089 -5.937 -4.503 1.00 0.00 H new ATOM 0 HA THR A 32 -8.287 -4.636 -3.150 1.00 0.00 H new ATOM 0 HB THR A 32 -7.788 -7.571 -3.447 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.835 -7.357 -5.563 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.234 -7.701 -3.782 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.796 -6.971 -2.220 1.00 0.00 H new ATOM 0 HG23 THR A 32 -10.339 -5.938 -3.563 1.00 0.00 H new ATOM 466 N THR A 33 -8.250 -5.880 -0.846 1.00 0.00 N ATOM 467 CA THR A 33 -8.035 -6.158 0.554 1.00 0.00 C ATOM 468 C THR A 33 -9.328 -6.646 1.197 1.00 0.00 C ATOM 469 O THR A 33 -10.305 -5.906 1.290 1.00 0.00 O ATOM 470 CB THR A 33 -7.516 -4.896 1.257 1.00 0.00 C ATOM 471 OG1 THR A 33 -7.199 -5.148 2.611 1.00 0.00 O ATOM 472 CG2 THR A 33 -8.496 -3.750 1.227 1.00 0.00 C ATOM 0 H THR A 33 -9.228 -5.742 -1.102 1.00 0.00 H new ATOM 0 HA THR A 33 -7.288 -6.945 0.656 1.00 0.00 H new ATOM 0 HB THR A 33 -6.624 -4.615 0.696 1.00 0.00 H new ATOM 0 HG1 THR A 33 -6.870 -4.325 3.029 1.00 0.00 H new ATOM 0 HG21 THR A 33 -8.066 -2.890 1.741 1.00 0.00 H new ATOM 0 HG22 THR A 33 -8.712 -3.483 0.193 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.419 -4.047 1.726 1.00 0.00 H new ATOM 480 N ILE A 34 -9.308 -7.897 1.648 1.00 0.00 N ATOM 481 CA ILE A 34 -10.456 -8.526 2.313 1.00 0.00 C ATOM 482 C ILE A 34 -11.423 -9.161 1.317 1.00 0.00 C ATOM 483 O ILE A 34 -11.537 -10.385 1.260 1.00 0.00 O ATOM 484 CB ILE A 34 -11.207 -7.540 3.243 1.00 0.00 C ATOM 485 CG1 ILE A 34 -10.279 -7.073 4.365 1.00 0.00 C ATOM 486 CG2 ILE A 34 -12.447 -8.185 3.840 1.00 0.00 C ATOM 487 CD1 ILE A 34 -9.269 -6.044 3.931 1.00 0.00 C ATOM 0 H ILE A 34 -8.496 -8.508 1.565 1.00 0.00 H new ATOM 0 HA ILE A 34 -10.043 -9.322 2.933 1.00 0.00 H new ATOM 0 HB ILE A 34 -11.520 -6.683 2.646 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -10.882 -6.658 5.173 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -9.752 -7.937 4.771 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -12.953 -7.469 4.488 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -13.121 -8.489 3.039 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -12.158 -9.060 4.422 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -8.648 -5.763 4.781 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -8.640 -6.461 3.144 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -9.787 -5.163 3.553 1.00 0.00 H new ATOM 499 N THR A 35 -12.125 -8.346 0.540 1.00 0.00 N ATOM 500 CA THR A 35 -13.075 -8.884 -0.429 1.00 0.00 C ATOM 501 C THR A 35 -13.340 -7.912 -1.573 1.00 0.00 C ATOM 502 O THR A 35 -12.886 -8.124 -2.698 1.00 0.00 O ATOM 503 CB THR A 35 -14.392 -9.238 0.265 1.00 0.00 C ATOM 504 OG1 THR A 35 -14.515 -8.550 1.496 1.00 0.00 O ATOM 505 CG2 THR A 35 -14.537 -10.717 0.552 1.00 0.00 C ATOM 0 H THR A 35 -12.058 -7.328 0.559 1.00 0.00 H new ATOM 0 HA THR A 35 -12.630 -9.783 -0.855 1.00 0.00 H new ATOM 0 HB THR A 35 -15.174 -8.939 -0.433 1.00 0.00 H new ATOM 0 HG1 THR A 35 -15.365 -8.790 1.921 1.00 0.00 H new ATOM 0 HG21 THR A 35 -15.492 -10.900 1.045 1.00 0.00 H new ATOM 0 HG22 THR A 35 -14.498 -11.275 -0.384 1.00 0.00 H new ATOM 0 HG23 THR A 35 -13.725 -11.043 1.202 1.00 0.00 H new ATOM 513 N GLY A 36 -14.090 -6.856 -1.283 1.00 0.00 N ATOM 514 CA GLY A 36 -14.419 -5.877 -2.305 1.00 0.00 C ATOM 515 C GLY A 36 -13.941 -4.485 -1.959 1.00 0.00 C ATOM 516 O GLY A 36 -14.671 -3.509 -2.132 1.00 0.00 O ATOM 0 H GLY A 36 -14.477 -6.659 -0.360 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -13.975 -6.184 -3.252 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -15.499 -5.860 -2.451 1.00 0.00 H new ATOM 520 N ARG A 37 -12.710 -4.390 -1.474 1.00 0.00 N ATOM 521 CA ARG A 37 -12.131 -3.107 -1.105 1.00 0.00 C ATOM 522 C ARG A 37 -10.652 -3.067 -1.470 1.00 0.00 C ATOM 523 O ARG A 37 -9.995 -4.103 -1.540 1.00 0.00 O ATOM 524 CB ARG A 37 -12.310 -2.858 0.392 1.00 0.00 C ATOM 525 CG ARG A 37 -13.758 -2.664 0.810 1.00 0.00 C ATOM 526 CD ARG A 37 -14.081 -3.431 2.082 1.00 0.00 C ATOM 527 NE ARG A 37 -15.521 -3.570 2.288 1.00 0.00 N ATOM 528 CZ ARG A 37 -16.076 -3.879 3.458 1.00 0.00 C ATOM 529 NH1 ARG A 37 -15.317 -4.082 4.527 1.00 0.00 N ATOM 530 NH2 ARG A 37 -17.394 -3.984 3.558 1.00 0.00 N ATOM 0 H ARG A 37 -12.093 -5.189 -1.327 1.00 0.00 H new ATOM 0 HA ARG A 37 -12.648 -2.322 -1.657 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -11.891 -3.700 0.944 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.738 -1.975 0.675 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -13.954 -1.603 0.965 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -14.417 -2.996 0.007 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -13.625 -4.420 2.035 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -13.641 -2.917 2.937 1.00 0.00 H new ATOM 0 HE ARG A 37 -16.137 -3.422 1.489 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -14.303 -4.002 4.455 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -15.748 -4.318 5.421 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -17.982 -3.828 2.739 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -17.820 -4.221 4.454 1.00 0.00 H new ATOM 544 N THR A 38 -10.132 -1.868 -1.709 1.00 0.00 N ATOM 545 CA THR A 38 -8.729 -1.715 -2.072 1.00 0.00 C ATOM 546 C THR A 38 -7.879 -1.338 -0.872 1.00 0.00 C ATOM 547 O THR A 38 -8.365 -1.230 0.249 1.00 0.00 O ATOM 548 CB THR A 38 -8.554 -0.646 -3.150 1.00 0.00 C ATOM 549 OG1 THR A 38 -8.944 0.634 -2.667 1.00 0.00 O ATOM 550 CG2 THR A 38 -9.351 -0.924 -4.405 1.00 0.00 C ATOM 0 H THR A 38 -10.656 -0.995 -1.658 1.00 0.00 H new ATOM 0 HA THR A 38 -8.399 -2.681 -2.455 1.00 0.00 H new ATOM 0 HB THR A 38 -7.493 -0.665 -3.399 1.00 0.00 H new ATOM 0 HG1 THR A 38 -8.792 1.307 -3.363 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.181 -0.126 -5.128 1.00 0.00 H new ATOM 0 HG22 THR A 38 -9.035 -1.875 -4.833 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.412 -0.971 -4.159 1.00 0.00 H new ATOM 558 N CYS A 39 -6.601 -1.128 -1.137 1.00 0.00 N ATOM 559 CA CYS A 39 -5.652 -0.743 -0.103 1.00 0.00 C ATOM 560 C CYS A 39 -5.637 0.776 0.098 1.00 0.00 C ATOM 561 O CYS A 39 -5.094 1.270 1.086 1.00 0.00 O ATOM 562 CB CYS A 39 -4.254 -1.227 -0.482 1.00 0.00 C ATOM 563 SG CYS A 39 -2.939 -0.657 0.641 1.00 0.00 S ATOM 0 H CYS A 39 -6.193 -1.218 -2.067 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.961 -1.207 0.834 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.252 -2.317 -0.503 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.026 -0.888 -1.493 1.00 0.00 H new ATOM 568 N GLN A 40 -6.222 1.512 -0.846 1.00 0.00 N ATOM 569 CA GLN A 40 -6.258 2.972 -0.766 1.00 0.00 C ATOM 570 C GLN A 40 -4.873 3.551 -1.000 1.00 0.00 C ATOM 571 O GLN A 40 -3.944 3.294 -0.234 1.00 0.00 O ATOM 572 CB GLN A 40 -6.784 3.435 0.594 1.00 0.00 C ATOM 573 CG GLN A 40 -7.931 4.427 0.496 1.00 0.00 C ATOM 574 CD GLN A 40 -7.475 5.804 0.056 1.00 0.00 C ATOM 575 OE1 GLN A 40 -8.295 6.470 -0.749 1.00 0.00 O flip ATOM 576 NE2 GLN A 40 -6.398 6.264 0.436 1.00 0.00 N flip ATOM 0 H GLN A 40 -6.676 1.123 -1.672 1.00 0.00 H new ATOM 0 HA GLN A 40 -6.934 3.331 -1.542 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.114 2.565 1.162 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -5.967 3.890 1.154 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -8.672 4.051 -0.209 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -8.424 4.504 1.465 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -5.799 5.717 1.055 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.104 7.192 0.132 1.00 0.00 H new ATOM 585 N SER A 41 -4.740 4.336 -2.057 1.00 0.00 N ATOM 586 CA SER A 41 -3.466 4.954 -2.383 1.00 0.00 C ATOM 587 C SER A 41 -3.002 5.839 -1.236 1.00 0.00 C ATOM 588 O SER A 41 -3.815 6.460 -0.551 1.00 0.00 O ATOM 589 CB SER A 41 -3.581 5.776 -3.670 1.00 0.00 C ATOM 590 OG SER A 41 -4.743 5.423 -4.401 1.00 0.00 O ATOM 0 H SER A 41 -5.497 4.560 -2.702 1.00 0.00 H new ATOM 0 HA SER A 41 -2.730 4.165 -2.540 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.611 6.838 -3.425 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.697 5.616 -4.287 1.00 0.00 H new ATOM 0 HG SER A 41 -4.793 5.964 -5.217 1.00 0.00 H new ATOM 596 N TRP A 42 -1.692 5.902 -1.034 1.00 0.00 N ATOM 597 CA TRP A 42 -1.128 6.722 0.030 1.00 0.00 C ATOM 598 C TRP A 42 -1.048 8.187 -0.398 1.00 0.00 C ATOM 599 O TRP A 42 -0.392 8.998 0.255 1.00 0.00 O ATOM 600 CB TRP A 42 0.261 6.214 0.417 1.00 0.00 C ATOM 601 CG TRP A 42 0.385 4.719 0.372 1.00 0.00 C ATOM 602 CD1 TRP A 42 0.730 3.960 -0.708 1.00 0.00 C ATOM 603 CD2 TRP A 42 0.165 3.803 1.451 1.00 0.00 C ATOM 604 NE1 TRP A 42 0.736 2.629 -0.369 1.00 0.00 N ATOM 605 CE2 TRP A 42 0.393 2.506 0.952 1.00 0.00 C ATOM 606 CE3 TRP A 42 -0.205 3.953 2.790 1.00 0.00 C ATOM 607 CZ2 TRP A 42 0.267 1.370 1.747 1.00 0.00 C ATOM 608 CZ3 TRP A 42 -0.330 2.824 3.577 1.00 0.00 C ATOM 609 CH2 TRP A 42 -0.093 1.548 3.054 1.00 0.00 C ATOM 0 H TRP A 42 -1.002 5.397 -1.591 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.785 6.649 0.897 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.000 6.652 -0.254 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.499 6.560 1.423 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.964 4.349 -1.688 1.00 0.00 H new ATOM 0 HE1 TRP A 42 0.959 1.858 -0.998 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -0.390 4.934 3.203 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 0.447 0.384 1.346 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -0.615 2.928 4.613 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -0.197 0.686 3.696 1.00 0.00 H new ATOM 620 N SER A 43 -1.721 8.520 -1.498 1.00 0.00 N ATOM 621 CA SER A 43 -1.728 9.882 -2.011 1.00 0.00 C ATOM 622 C SER A 43 -3.157 10.380 -2.239 1.00 0.00 C ATOM 623 O SER A 43 -3.364 11.541 -2.594 1.00 0.00 O ATOM 624 CB SER A 43 -0.938 9.959 -3.319 1.00 0.00 C ATOM 625 OG SER A 43 0.051 8.946 -3.377 1.00 0.00 O ATOM 0 H SER A 43 -2.269 7.860 -2.050 1.00 0.00 H new ATOM 0 HA SER A 43 -1.256 10.523 -1.266 1.00 0.00 H new ATOM 0 HB2 SER A 43 -1.618 9.857 -4.165 1.00 0.00 H new ATOM 0 HB3 SER A 43 -0.466 10.938 -3.406 1.00 0.00 H new ATOM 0 HG SER A 43 0.541 9.015 -4.223 1.00 0.00 H new ATOM 631 N SER A 44 -4.141 9.502 -2.037 1.00 0.00 N ATOM 632 CA SER A 44 -5.539 9.872 -2.229 1.00 0.00 C ATOM 633 C SER A 44 -6.073 10.637 -1.022 1.00 0.00 C ATOM 634 O SER A 44 -6.538 10.039 -0.053 1.00 0.00 O ATOM 635 CB SER A 44 -6.389 8.624 -2.474 1.00 0.00 C ATOM 636 OG SER A 44 -5.968 7.550 -1.650 1.00 0.00 O ATOM 0 H SER A 44 -3.995 8.536 -1.742 1.00 0.00 H new ATOM 0 HA SER A 44 -5.599 10.522 -3.102 1.00 0.00 H new ATOM 0 HB2 SER A 44 -7.437 8.849 -2.276 1.00 0.00 H new ATOM 0 HB3 SER A 44 -6.318 8.332 -3.522 1.00 0.00 H new ATOM 0 HG SER A 44 -6.131 6.701 -2.111 1.00 0.00 H new ATOM 642 N MET A 45 -6.001 11.963 -1.089 1.00 0.00 N ATOM 643 CA MET A 45 -6.479 12.810 -0.002 1.00 0.00 C ATOM 644 C MET A 45 -7.777 13.511 -0.388 1.00 0.00 C ATOM 645 O MET A 45 -7.773 14.682 -0.770 1.00 0.00 O ATOM 646 CB MET A 45 -5.410 13.841 0.376 1.00 0.00 C ATOM 647 CG MET A 45 -5.043 13.825 1.851 1.00 0.00 C ATOM 648 SD MET A 45 -3.556 14.779 2.209 1.00 0.00 S ATOM 649 CE MET A 45 -2.429 13.476 2.699 1.00 0.00 C ATOM 0 H MET A 45 -5.617 12.474 -1.884 1.00 0.00 H new ATOM 0 HA MET A 45 -6.679 12.176 0.862 1.00 0.00 H new ATOM 0 HB2 MET A 45 -4.513 13.655 -0.215 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.767 14.836 0.110 1.00 0.00 H new ATOM 0 HG2 MET A 45 -5.874 14.224 2.432 1.00 0.00 H new ATOM 0 HG3 MET A 45 -4.895 12.794 2.173 1.00 0.00 H new ATOM 0 HE1 MET A 45 -1.648 13.891 3.336 1.00 0.00 H new ATOM 0 HE2 MET A 45 -2.976 12.709 3.248 1.00 0.00 H new ATOM 0 HE3 MET A 45 -1.976 13.034 1.812 1.00 0.00 H new ATOM 659 N THR A 46 -8.887 12.788 -0.285 1.00 0.00 N ATOM 660 CA THR A 46 -10.194 13.342 -0.623 1.00 0.00 C ATOM 661 C THR A 46 -11.302 12.686 0.205 1.00 0.00 C ATOM 662 O THR A 46 -11.935 13.345 1.030 1.00 0.00 O ATOM 663 CB THR A 46 -10.480 13.189 -2.120 1.00 0.00 C ATOM 664 OG1 THR A 46 -9.408 12.534 -2.776 1.00 0.00 O ATOM 665 CG2 THR A 46 -10.704 14.511 -2.822 1.00 0.00 C ATOM 0 H THR A 46 -8.908 11.818 0.029 1.00 0.00 H new ATOM 0 HA THR A 46 -10.177 14.405 -0.383 1.00 0.00 H new ATOM 0 HB THR A 46 -11.396 12.600 -2.178 1.00 0.00 H new ATOM 0 HG1 THR A 46 -9.613 12.446 -3.730 1.00 0.00 H new ATOM 0 HG21 THR A 46 -10.901 14.333 -3.879 1.00 0.00 H new ATOM 0 HG22 THR A 46 -11.557 15.021 -2.374 1.00 0.00 H new ATOM 0 HG23 THR A 46 -9.815 15.133 -2.719 1.00 0.00 H new ATOM 673 N PRO A 47 -11.557 11.378 0.001 1.00 0.00 N ATOM 674 CA PRO A 47 -12.599 10.660 0.745 1.00 0.00 C ATOM 675 C PRO A 47 -12.204 10.412 2.196 1.00 0.00 C ATOM 676 O PRO A 47 -13.008 10.597 3.110 1.00 0.00 O ATOM 677 CB PRO A 47 -12.721 9.335 -0.008 1.00 0.00 C ATOM 678 CG PRO A 47 -11.380 9.126 -0.618 1.00 0.00 C ATOM 679 CD PRO A 47 -10.862 10.497 -0.959 1.00 0.00 C ATOM 0 HA PRO A 47 -13.530 11.225 0.795 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -12.982 8.519 0.666 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -13.500 9.382 -0.769 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -10.711 8.617 0.076 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -11.450 8.502 -1.509 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -9.779 10.556 -0.847 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -11.091 10.767 -1.990 1.00 0.00 H new ATOM 687 N HIS A 48 -10.959 9.992 2.400 1.00 0.00 N ATOM 688 CA HIS A 48 -10.453 9.719 3.741 1.00 0.00 C ATOM 689 C HIS A 48 -8.934 9.855 3.782 1.00 0.00 C ATOM 690 O HIS A 48 -8.227 9.313 2.931 1.00 0.00 O ATOM 691 CB HIS A 48 -10.865 8.315 4.197 1.00 0.00 C ATOM 692 CG HIS A 48 -10.934 7.311 3.086 1.00 0.00 C ATOM 693 ND1 HIS A 48 -12.018 6.479 2.892 1.00 0.00 N ATOM 694 CD2 HIS A 48 -10.050 7.008 2.106 1.00 0.00 C ATOM 695 CE1 HIS A 48 -11.795 5.708 1.841 1.00 0.00 C ATOM 696 NE2 HIS A 48 -10.609 6.011 1.346 1.00 0.00 N ATOM 0 H HIS A 48 -10.282 9.833 1.654 1.00 0.00 H new ATOM 0 HA HIS A 48 -10.888 10.451 4.421 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -10.156 7.964 4.947 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -11.839 8.373 4.682 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -12.859 6.462 3.469 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -9.084 7.466 1.951 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -12.469 4.958 1.453 1.00 0.00 H new ATOM 705 N TRP A 49 -8.437 10.586 4.776 1.00 0.00 N ATOM 706 CA TRP A 49 -7.002 10.798 4.928 1.00 0.00 C ATOM 707 C TRP A 49 -6.259 9.469 5.030 1.00 0.00 C ATOM 708 O TRP A 49 -6.826 8.458 5.444 1.00 0.00 O ATOM 709 CB TRP A 49 -6.718 11.652 6.166 1.00 0.00 C ATOM 710 CG TRP A 49 -6.567 13.110 5.859 1.00 0.00 C ATOM 711 CD1 TRP A 49 -7.570 14.022 5.696 1.00 0.00 C ATOM 712 CD2 TRP A 49 -5.339 13.826 5.680 1.00 0.00 C ATOM 713 NE1 TRP A 49 -7.041 15.260 5.426 1.00 0.00 N ATOM 714 CE2 TRP A 49 -5.676 15.166 5.410 1.00 0.00 C ATOM 715 CE3 TRP A 49 -3.988 13.466 5.721 1.00 0.00 C ATOM 716 CZ2 TRP A 49 -4.715 16.144 5.183 1.00 0.00 C ATOM 717 CZ3 TRP A 49 -3.035 14.442 5.495 1.00 0.00 C ATOM 718 CH2 TRP A 49 -3.400 15.766 5.229 1.00 0.00 C ATOM 0 H TRP A 49 -9.008 11.041 5.488 1.00 0.00 H new ATOM 0 HA TRP A 49 -6.645 11.324 4.043 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -7.529 11.521 6.883 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -5.807 11.293 6.645 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -8.625 13.802 5.769 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -7.578 16.112 5.264 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -3.695 12.447 5.925 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -4.996 17.166 4.978 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -1.988 14.177 5.524 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -2.630 16.504 5.057 1.00 0.00 H new ATOM 729 N HIS A 50 -4.986 9.482 4.648 1.00 0.00 N ATOM 730 CA HIS A 50 -4.158 8.282 4.694 1.00 0.00 C ATOM 731 C HIS A 50 -2.961 8.486 5.617 1.00 0.00 C ATOM 732 O HIS A 50 -2.846 9.517 6.279 1.00 0.00 O ATOM 733 CB HIS A 50 -3.677 7.902 3.287 1.00 0.00 C ATOM 734 CG HIS A 50 -3.617 9.057 2.336 1.00 0.00 C ATOM 735 ND1 HIS A 50 -2.445 9.493 1.755 1.00 0.00 N ATOM 736 CD2 HIS A 50 -4.592 9.871 1.867 1.00 0.00 C ATOM 737 CE1 HIS A 50 -2.702 10.527 0.973 1.00 0.00 C ATOM 738 NE2 HIS A 50 -3.997 10.775 1.022 1.00 0.00 N ATOM 0 H HIS A 50 -4.504 10.312 4.302 1.00 0.00 H new ATOM 0 HA HIS A 50 -4.767 7.468 5.088 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -2.687 7.452 3.361 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -4.343 7.142 2.879 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -1.524 9.082 1.905 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -5.643 9.819 2.112 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -1.975 11.076 0.392 1.00 0.00 H new ATOM 747 N ARG A 51 -2.074 7.497 5.661 1.00 0.00 N ATOM 748 CA ARG A 51 -0.890 7.571 6.509 1.00 0.00 C ATOM 749 C ARG A 51 0.127 8.556 5.946 1.00 0.00 C ATOM 750 O ARG A 51 -0.173 9.315 5.023 1.00 0.00 O ATOM 751 CB ARG A 51 -0.253 6.185 6.656 1.00 0.00 C ATOM 752 CG ARG A 51 0.436 5.688 5.392 1.00 0.00 C ATOM 753 CD ARG A 51 1.945 5.621 5.567 1.00 0.00 C ATOM 754 NE ARG A 51 2.325 4.933 6.798 1.00 0.00 N ATOM 755 CZ ARG A 51 3.584 4.783 7.205 1.00 0.00 C ATOM 756 NH1 ARG A 51 4.586 5.267 6.480 1.00 0.00 N ATOM 757 NH2 ARG A 51 3.842 4.144 8.337 1.00 0.00 N ATOM 0 H ARG A 51 -2.153 6.636 5.120 1.00 0.00 H new ATOM 0 HA ARG A 51 -1.202 7.926 7.491 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.474 6.214 7.468 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -1.024 5.470 6.944 1.00 0.00 H new ATOM 0 HG2 ARG A 51 0.055 4.700 5.134 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.195 6.350 4.561 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.386 5.106 4.713 1.00 0.00 H new ATOM 0 HD3 ARG A 51 2.354 6.631 5.576 1.00 0.00 H new ATOM 0 HE ARG A 51 1.583 4.545 7.380 1.00 0.00 H new ATOM 0 HH11 ARG A 51 4.393 5.757 5.606 1.00 0.00 H new ATOM 0 HH12 ARG A 51 5.548 5.149 6.797 1.00 0.00 H new ATOM 0 HH21 ARG A 51 3.076 3.767 8.896 1.00 0.00 H new ATOM 0 HH22 ARG A 51 4.806 4.029 8.649 1.00 0.00 H new ATOM 771 N ARG A 52 1.336 8.538 6.505 1.00 0.00 N ATOM 772 CA ARG A 52 2.403 9.426 6.057 1.00 0.00 C ATOM 773 C ARG A 52 2.503 9.418 4.535 1.00 0.00 C ATOM 774 O ARG A 52 2.620 8.358 3.921 1.00 0.00 O ATOM 775 CB ARG A 52 3.739 9.008 6.671 1.00 0.00 C ATOM 776 CG ARG A 52 3.978 9.583 8.057 1.00 0.00 C ATOM 777 CD ARG A 52 3.611 8.587 9.146 1.00 0.00 C ATOM 778 NE ARG A 52 2.294 8.858 9.717 1.00 0.00 N ATOM 779 CZ ARG A 52 2.060 9.804 10.622 1.00 0.00 C ATOM 780 NH1 ARG A 52 3.049 10.573 11.063 1.00 0.00 N ATOM 781 NH2 ARG A 52 0.832 9.986 11.089 1.00 0.00 N ATOM 0 H ARG A 52 1.599 7.917 7.270 1.00 0.00 H new ATOM 0 HA ARG A 52 2.166 10.438 6.386 1.00 0.00 H new ATOM 0 HB2 ARG A 52 3.779 7.920 6.726 1.00 0.00 H new ATOM 0 HB3 ARG A 52 4.547 9.324 6.011 1.00 0.00 H new ATOM 0 HG2 ARG A 52 5.026 9.865 8.159 1.00 0.00 H new ATOM 0 HG3 ARG A 52 3.390 10.492 8.181 1.00 0.00 H new ATOM 0 HD2 ARG A 52 3.626 7.578 8.734 1.00 0.00 H new ATOM 0 HD3 ARG A 52 4.362 8.621 9.935 1.00 0.00 H new ATOM 0 HE ARG A 52 1.508 8.288 9.403 1.00 0.00 H new ATOM 0 HH11 ARG A 52 3.996 10.440 10.707 1.00 0.00 H new ATOM 0 HH12 ARG A 52 2.862 11.297 11.757 1.00 0.00 H new ATOM 0 HH21 ARG A 52 0.067 9.400 10.754 1.00 0.00 H new ATOM 0 HH22 ARG A 52 0.653 10.712 11.783 1.00 0.00 H new ATOM 795 N ILE A 53 2.435 10.598 3.935 1.00 0.00 N ATOM 796 CA ILE A 53 2.500 10.714 2.486 1.00 0.00 C ATOM 797 C ILE A 53 3.893 11.057 1.998 1.00 0.00 C ATOM 798 O ILE A 53 4.737 11.520 2.763 1.00 0.00 O ATOM 799 CB ILE A 53 1.511 11.763 1.947 1.00 0.00 C ATOM 800 CG1 ILE A 53 1.773 13.129 2.579 1.00 0.00 C ATOM 801 CG2 ILE A 53 0.092 11.306 2.205 1.00 0.00 C ATOM 802 CD1 ILE A 53 1.381 14.291 1.692 1.00 0.00 C ATOM 0 H ILE A 53 2.335 11.486 4.428 1.00 0.00 H new ATOM 0 HA ILE A 53 2.225 9.732 2.102 1.00 0.00 H new ATOM 0 HB ILE A 53 1.654 11.866 0.871 1.00 0.00 H new ATOM 0 HG12 ILE A 53 1.223 13.197 3.518 1.00 0.00 H new ATOM 0 HG13 ILE A 53 2.832 13.210 2.823 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -0.605 12.051 1.822 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -0.081 10.355 1.702 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -0.061 11.183 3.277 1.00 0.00 H new ATOM 0 HD11 ILE A 53 1.595 15.229 2.205 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.950 14.248 0.763 1.00 0.00 H new ATOM 0 HD13 ILE A 53 0.316 14.235 1.468 1.00 0.00 H new ATOM 814 N PRO A 54 4.140 10.814 0.702 1.00 0.00 N ATOM 815 CA PRO A 54 5.431 11.078 0.049 1.00 0.00 C ATOM 816 C PRO A 54 5.891 12.526 0.198 1.00 0.00 C ATOM 817 O PRO A 54 6.028 13.250 -0.789 1.00 0.00 O ATOM 818 CB PRO A 54 5.138 10.764 -1.426 1.00 0.00 C ATOM 819 CG PRO A 54 3.659 10.842 -1.531 1.00 0.00 C ATOM 820 CD PRO A 54 3.173 10.252 -0.256 1.00 0.00 C ATOM 0 HA PRO A 54 6.235 10.487 0.487 1.00 0.00 H new ATOM 0 HB2 PRO A 54 5.622 11.481 -2.089 1.00 0.00 H new ATOM 0 HB3 PRO A 54 5.505 9.776 -1.703 1.00 0.00 H new ATOM 0 HG2 PRO A 54 3.321 11.872 -1.648 1.00 0.00 H new ATOM 0 HG3 PRO A 54 3.291 10.286 -2.393 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.149 10.548 -0.029 1.00 0.00 H new ATOM 0 HD3 PRO A 54 3.194 9.162 -0.272 1.00 0.00 H new ATOM 828 N LEU A 55 6.130 12.945 1.433 1.00 0.00 N ATOM 829 CA LEU A 55 6.574 14.305 1.698 1.00 0.00 C ATOM 830 C LEU A 55 7.466 14.366 2.936 1.00 0.00 C ATOM 831 O LEU A 55 8.441 15.117 2.971 1.00 0.00 O ATOM 832 CB LEU A 55 5.371 15.231 1.872 1.00 0.00 C ATOM 833 CG LEU A 55 5.720 16.678 2.236 1.00 0.00 C ATOM 834 CD1 LEU A 55 5.170 17.640 1.196 1.00 0.00 C ATOM 835 CD2 LEU A 55 5.189 17.024 3.619 1.00 0.00 C ATOM 0 H LEU A 55 6.024 12.364 2.265 1.00 0.00 H new ATOM 0 HA LEU A 55 7.160 14.638 0.842 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.795 15.233 0.947 1.00 0.00 H new ATOM 0 HB3 LEU A 55 4.725 14.822 2.649 1.00 0.00 H new ATOM 0 HG LEU A 55 6.806 16.775 2.251 1.00 0.00 H new ATOM 0 HD11 LEU A 55 5.429 18.662 1.473 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.601 17.408 0.222 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.086 17.541 1.146 1.00 0.00 H new ATOM 0 HD21 LEU A 55 5.446 18.055 3.860 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.105 16.908 3.632 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.634 16.357 4.357 1.00 0.00 H new ATOM 847 N TYR A 56 7.128 13.576 3.948 1.00 0.00 N ATOM 848 CA TYR A 56 7.903 13.545 5.184 1.00 0.00 C ATOM 849 C TYR A 56 9.003 12.498 5.102 1.00 0.00 C ATOM 850 O TYR A 56 10.137 12.741 5.516 1.00 0.00 O ATOM 851 CB TYR A 56 6.998 13.256 6.386 1.00 0.00 C ATOM 852 CG TYR A 56 5.595 13.796 6.234 1.00 0.00 C ATOM 853 CD1 TYR A 56 4.644 13.098 5.506 1.00 0.00 C ATOM 854 CD2 TYR A 56 5.223 15.002 6.814 1.00 0.00 C ATOM 855 CE1 TYR A 56 3.365 13.583 5.356 1.00 0.00 C ATOM 856 CE2 TYR A 56 3.940 15.496 6.669 1.00 0.00 C ATOM 857 CZ TYR A 56 3.014 14.782 5.938 1.00 0.00 C ATOM 858 OH TYR A 56 1.736 15.269 5.790 1.00 0.00 O ATOM 0 H TYR A 56 6.324 12.949 3.938 1.00 0.00 H new ATOM 0 HA TYR A 56 8.360 14.526 5.317 1.00 0.00 H new ATOM 0 HB2 TYR A 56 6.948 12.178 6.541 1.00 0.00 H new ATOM 0 HB3 TYR A 56 7.448 13.686 7.280 1.00 0.00 H new ATOM 0 HD1 TYR A 56 4.912 12.157 5.048 1.00 0.00 H new ATOM 0 HD2 TYR A 56 5.947 15.562 7.387 1.00 0.00 H new ATOM 0 HE1 TYR A 56 2.638 13.026 4.784 1.00 0.00 H new ATOM 0 HE2 TYR A 56 3.665 16.435 7.125 1.00 0.00 H new ATOM 0 HH TYR A 56 1.655 16.123 6.263 1.00 0.00 H new ATOM 868 N TYR A 57 8.668 11.330 4.559 1.00 0.00 N ATOM 869 CA TYR A 57 9.647 10.257 4.424 1.00 0.00 C ATOM 870 C TYR A 57 10.387 10.374 3.095 1.00 0.00 C ATOM 871 O TYR A 57 9.886 10.986 2.151 1.00 0.00 O ATOM 872 CB TYR A 57 8.964 8.893 4.532 1.00 0.00 C ATOM 873 CG TYR A 57 7.866 8.681 3.518 1.00 0.00 C ATOM 874 CD1 TYR A 57 8.145 8.153 2.264 1.00 0.00 C ATOM 875 CD2 TYR A 57 6.550 9.006 3.815 1.00 0.00 C ATOM 876 CE1 TYR A 57 7.144 7.954 1.337 1.00 0.00 C ATOM 877 CE2 TYR A 57 5.546 8.810 2.892 1.00 0.00 C ATOM 878 CZ TYR A 57 5.846 8.283 1.655 1.00 0.00 C ATOM 879 OH TYR A 57 4.844 8.087 0.734 1.00 0.00 O ATOM 0 H TYR A 57 7.737 11.105 4.209 1.00 0.00 H new ATOM 0 HA TYR A 57 10.371 10.348 5.234 1.00 0.00 H new ATOM 0 HB2 TYR A 57 9.714 8.111 4.411 1.00 0.00 H new ATOM 0 HB3 TYR A 57 8.548 8.784 5.533 1.00 0.00 H new ATOM 0 HD1 TYR A 57 9.163 7.894 2.011 1.00 0.00 H new ATOM 0 HD2 TYR A 57 6.309 9.419 4.784 1.00 0.00 H new ATOM 0 HE1 TYR A 57 7.377 7.542 0.366 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.527 9.069 3.138 1.00 0.00 H new ATOM 0 HH TYR A 57 3.999 7.917 1.201 1.00 0.00 H new ATOM 889 N PRO A 58 11.599 9.797 2.998 1.00 0.00 N ATOM 890 CA PRO A 58 12.405 9.853 1.773 1.00 0.00 C ATOM 891 C PRO A 58 11.817 9.023 0.632 1.00 0.00 C ATOM 892 O PRO A 58 12.510 8.197 0.037 1.00 0.00 O ATOM 893 CB PRO A 58 13.756 9.279 2.211 1.00 0.00 C ATOM 894 CG PRO A 58 13.436 8.402 3.372 1.00 0.00 C ATOM 895 CD PRO A 58 12.278 9.055 4.077 1.00 0.00 C ATOM 0 HA PRO A 58 12.460 10.867 1.376 1.00 0.00 H new ATOM 0 HB2 PRO A 58 14.226 8.714 1.406 1.00 0.00 H new ATOM 0 HB3 PRO A 58 14.450 10.071 2.492 1.00 0.00 H new ATOM 0 HG2 PRO A 58 13.175 7.397 3.042 1.00 0.00 H new ATOM 0 HG3 PRO A 58 14.294 8.306 4.037 1.00 0.00 H new ATOM 0 HD2 PRO A 58 11.618 8.318 4.535 1.00 0.00 H new ATOM 0 HD3 PRO A 58 12.614 9.720 4.873 1.00 0.00 H new ATOM 903 N ASN A 59 10.539 9.259 0.326 1.00 0.00 N ATOM 904 CA ASN A 59 9.844 8.549 -0.750 1.00 0.00 C ATOM 905 C ASN A 59 10.308 7.098 -0.875 1.00 0.00 C ATOM 906 O ASN A 59 11.172 6.783 -1.693 1.00 0.00 O ATOM 907 CB ASN A 59 10.048 9.283 -2.077 1.00 0.00 C ATOM 908 CG ASN A 59 9.825 10.779 -1.954 1.00 0.00 C ATOM 909 OD1 ASN A 59 10.549 11.577 -2.548 1.00 0.00 O ATOM 910 ND2 ASN A 59 8.816 11.168 -1.179 1.00 0.00 N ATOM 0 H ASN A 59 9.960 9.943 0.813 1.00 0.00 H new ATOM 0 HA ASN A 59 8.783 8.531 -0.501 1.00 0.00 H new ATOM 0 HB2 ASN A 59 11.059 9.098 -2.439 1.00 0.00 H new ATOM 0 HB3 ASN A 59 9.364 8.877 -2.822 1.00 0.00 H new ATOM 0 HD21 ASN A 59 8.618 12.162 -1.060 1.00 0.00 H new ATOM 0 HD22 ASN A 59 8.240 10.473 -0.704 1.00 0.00 H new ATOM 917 N ALA A 60 9.730 6.220 -0.061 1.00 0.00 N ATOM 918 CA ALA A 60 10.085 4.806 -0.084 1.00 0.00 C ATOM 919 C ALA A 60 9.864 4.207 -1.469 1.00 0.00 C ATOM 920 O ALA A 60 10.792 3.686 -2.086 1.00 0.00 O ATOM 921 CB ALA A 60 9.280 4.041 0.957 1.00 0.00 C ATOM 0 H ALA A 60 9.013 6.463 0.623 1.00 0.00 H new ATOM 0 HA ALA A 60 11.145 4.720 0.157 1.00 0.00 H new ATOM 0 HB1 ALA A 60 9.556 2.987 0.928 1.00 0.00 H new ATOM 0 HB2 ALA A 60 9.490 4.444 1.948 1.00 0.00 H new ATOM 0 HB3 ALA A 60 8.216 4.144 0.742 1.00 0.00 H new ATOM 927 N GLY A 61 8.628 4.286 -1.953 1.00 0.00 N ATOM 928 CA GLY A 61 8.308 3.751 -3.263 1.00 0.00 C ATOM 929 C GLY A 61 7.005 2.977 -3.272 1.00 0.00 C ATOM 930 O GLY A 61 6.917 1.904 -3.870 1.00 0.00 O ATOM 0 H GLY A 61 7.842 4.711 -1.461 1.00 0.00 H new ATOM 0 HA2 GLY A 61 8.246 4.569 -3.981 1.00 0.00 H new ATOM 0 HA3 GLY A 61 9.117 3.099 -3.593 1.00 0.00 H new ATOM 934 N LEU A 62 5.989 3.522 -2.613 1.00 0.00 N ATOM 935 CA LEU A 62 4.684 2.875 -2.554 1.00 0.00 C ATOM 936 C LEU A 62 4.033 2.848 -3.931 1.00 0.00 C ATOM 937 O LEU A 62 4.093 3.827 -4.676 1.00 0.00 O ATOM 938 CB LEU A 62 3.772 3.598 -1.560 1.00 0.00 C ATOM 939 CG LEU A 62 4.416 3.928 -0.209 1.00 0.00 C ATOM 940 CD1 LEU A 62 4.915 5.365 -0.188 1.00 0.00 C ATOM 941 CD2 LEU A 62 3.430 3.690 0.928 1.00 0.00 C ATOM 0 H LEU A 62 6.044 4.409 -2.113 1.00 0.00 H new ATOM 0 HA LEU A 62 4.830 1.849 -2.217 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.426 4.525 -2.016 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.891 2.981 -1.384 1.00 0.00 H new ATOM 0 HG LEU A 62 5.270 3.266 -0.069 1.00 0.00 H new ATOM 0 HD11 LEU A 62 5.369 5.579 0.780 1.00 0.00 H new ATOM 0 HD12 LEU A 62 5.656 5.504 -0.975 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.078 6.043 -0.354 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.906 3.930 1.879 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.555 4.325 0.790 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.122 2.644 0.930 1.00 0.00 H new ATOM 953 N THR A 63 3.412 1.721 -4.267 1.00 0.00 N ATOM 954 CA THR A 63 2.753 1.570 -5.559 1.00 0.00 C ATOM 955 C THR A 63 1.315 2.084 -5.501 1.00 0.00 C ATOM 956 O THR A 63 0.372 1.370 -5.842 1.00 0.00 O ATOM 957 CB THR A 63 2.774 0.101 -5.992 1.00 0.00 C ATOM 958 OG1 THR A 63 2.892 -0.752 -4.867 1.00 0.00 O ATOM 959 CG2 THR A 63 3.911 -0.226 -6.935 1.00 0.00 C ATOM 0 H THR A 63 3.352 0.901 -3.663 1.00 0.00 H new ATOM 0 HA THR A 63 3.297 2.164 -6.293 1.00 0.00 H new ATOM 0 HB THR A 63 1.830 -0.061 -6.513 1.00 0.00 H new ATOM 0 HG1 THR A 63 2.902 -1.686 -5.164 1.00 0.00 H new ATOM 0 HG21 THR A 63 3.869 -1.282 -7.203 1.00 0.00 H new ATOM 0 HG22 THR A 63 3.823 0.381 -7.836 1.00 0.00 H new ATOM 0 HG23 THR A 63 4.862 -0.014 -6.446 1.00 0.00 H new ATOM 967 N ARG A 64 1.157 3.330 -5.068 1.00 0.00 N ATOM 968 CA ARG A 64 -0.162 3.944 -4.968 1.00 0.00 C ATOM 969 C ARG A 64 -1.058 3.156 -4.003 1.00 0.00 C ATOM 970 O ARG A 64 -0.756 3.062 -2.813 1.00 0.00 O ATOM 971 CB ARG A 64 -0.800 4.046 -6.358 1.00 0.00 C ATOM 972 CG ARG A 64 0.003 4.889 -7.337 1.00 0.00 C ATOM 973 CD ARG A 64 0.882 4.025 -8.228 1.00 0.00 C ATOM 974 NE ARG A 64 2.213 4.601 -8.408 1.00 0.00 N ATOM 975 CZ ARG A 64 2.455 5.697 -9.119 1.00 0.00 C ATOM 976 NH1 ARG A 64 1.462 6.342 -9.721 1.00 0.00 N ATOM 977 NH2 ARG A 64 3.695 6.153 -9.232 1.00 0.00 N ATOM 0 H ARG A 64 1.926 3.935 -4.781 1.00 0.00 H new ATOM 0 HA ARG A 64 -0.051 4.951 -4.566 1.00 0.00 H new ATOM 0 HB2 ARG A 64 -0.919 3.043 -6.768 1.00 0.00 H new ATOM 0 HB3 ARG A 64 -1.799 4.471 -6.260 1.00 0.00 H new ATOM 0 HG2 ARG A 64 -0.676 5.477 -7.955 1.00 0.00 H new ATOM 0 HG3 ARG A 64 0.624 5.595 -6.786 1.00 0.00 H new ATOM 0 HD2 ARG A 64 0.973 3.030 -7.792 1.00 0.00 H new ATOM 0 HD3 ARG A 64 0.405 3.904 -9.200 1.00 0.00 H new ATOM 0 HE ARG A 64 3.002 4.134 -7.962 1.00 0.00 H new ATOM 0 HH11 ARG A 64 0.506 5.997 -9.639 1.00 0.00 H new ATOM 0 HH12 ARG A 64 1.656 7.183 -10.265 1.00 0.00 H new ATOM 0 HH21 ARG A 64 4.463 5.662 -8.773 1.00 0.00 H new ATOM 0 HH22 ARG A 64 3.881 6.994 -9.778 1.00 0.00 H new ATOM 991 N ASN A 65 -2.155 2.589 -4.508 1.00 0.00 N ATOM 992 CA ASN A 65 -3.070 1.818 -3.677 1.00 0.00 C ATOM 993 C ASN A 65 -2.816 0.326 -3.851 1.00 0.00 C ATOM 994 O ASN A 65 -3.750 -0.473 -3.910 1.00 0.00 O ATOM 995 CB ASN A 65 -4.522 2.150 -4.038 1.00 0.00 C ATOM 996 CG ASN A 65 -4.916 1.633 -5.409 1.00 0.00 C ATOM 997 OD1 ASN A 65 -5.623 0.508 -5.437 1.00 0.00 O flip ATOM 998 ND2 ASN A 65 -4.587 2.235 -6.431 1.00 0.00 N flip ATOM 0 H ASN A 65 -2.428 2.651 -5.489 1.00 0.00 H new ATOM 0 HA ASN A 65 -2.897 2.083 -2.634 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -5.186 1.721 -3.288 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -4.662 3.231 -4.007 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -4.044 3.096 -6.363 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -4.858 1.873 -7.345 1.00 0.00 H new ATOM 1005 N TYR A 66 -1.544 -0.037 -3.951 1.00 0.00 N ATOM 1006 CA TYR A 66 -1.162 -1.429 -4.141 1.00 0.00 C ATOM 1007 C TYR A 66 -0.947 -2.145 -2.816 1.00 0.00 C ATOM 1008 O TYR A 66 0.172 -2.181 -2.305 1.00 0.00 O ATOM 1009 CB TYR A 66 0.106 -1.515 -4.989 1.00 0.00 C ATOM 1010 CG TYR A 66 -0.167 -1.702 -6.464 1.00 0.00 C ATOM 1011 CD1 TYR A 66 -1.296 -1.152 -7.055 1.00 0.00 C ATOM 1012 CD2 TYR A 66 0.704 -2.431 -7.265 1.00 0.00 C ATOM 1013 CE1 TYR A 66 -1.553 -1.323 -8.399 1.00 0.00 C ATOM 1014 CE2 TYR A 66 0.455 -2.605 -8.612 1.00 0.00 C ATOM 1015 CZ TYR A 66 -0.675 -2.050 -9.175 1.00 0.00 C ATOM 1016 OH TYR A 66 -0.926 -2.222 -10.516 1.00 0.00 O ATOM 0 H TYR A 66 -0.760 0.613 -3.904 1.00 0.00 H new ATOM 0 HA TYR A 66 -1.983 -1.926 -4.658 1.00 0.00 H new ATOM 0 HB2 TYR A 66 0.690 -0.606 -4.848 1.00 0.00 H new ATOM 0 HB3 TYR A 66 0.717 -2.345 -4.632 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -1.985 -0.580 -6.452 1.00 0.00 H new ATOM 0 HD2 TYR A 66 1.589 -2.868 -6.827 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -2.438 -0.890 -8.842 1.00 0.00 H new ATOM 0 HE2 TYR A 66 1.142 -3.173 -9.222 1.00 0.00 H new ATOM 0 HH TYR A 66 -0.210 -2.757 -10.917 1.00 0.00 H new ATOM 1026 N CYS A 67 -2.025 -2.727 -2.280 1.00 0.00 N ATOM 1027 CA CYS A 67 -1.978 -3.481 -1.014 1.00 0.00 C ATOM 1028 C CYS A 67 -0.543 -3.734 -0.548 1.00 0.00 C ATOM 1029 O CYS A 67 0.237 -4.380 -1.247 1.00 0.00 O ATOM 1030 CB CYS A 67 -2.717 -4.814 -1.183 1.00 0.00 C ATOM 1031 SG CYS A 67 -2.294 -6.083 0.056 1.00 0.00 S ATOM 0 H CYS A 67 -2.951 -2.692 -2.705 1.00 0.00 H new ATOM 0 HA CYS A 67 -2.467 -2.878 -0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.790 -4.627 -1.140 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -2.502 -5.209 -2.176 1.00 0.00 H new ATOM 1036 N ARG A 68 -0.198 -3.227 0.634 1.00 0.00 N ATOM 1037 CA ARG A 68 1.151 -3.417 1.161 1.00 0.00 C ATOM 1038 C ARG A 68 1.287 -2.885 2.584 1.00 0.00 C ATOM 1039 O ARG A 68 0.326 -2.386 3.171 1.00 0.00 O ATOM 1040 CB ARG A 68 2.171 -2.730 0.250 1.00 0.00 C ATOM 1041 CG ARG A 68 1.789 -1.310 -0.132 1.00 0.00 C ATOM 1042 CD ARG A 68 2.540 -0.843 -1.369 1.00 0.00 C ATOM 1043 NE ARG A 68 3.990 -0.905 -1.187 1.00 0.00 N ATOM 1044 CZ ARG A 68 4.673 -0.085 -0.391 1.00 0.00 C ATOM 1045 NH1 ARG A 68 4.043 0.856 0.300 1.00 0.00 N ATOM 1046 NH2 ARG A 68 5.990 -0.206 -0.288 1.00 0.00 N ATOM 0 H ARG A 68 -0.822 -2.690 1.236 1.00 0.00 H new ATOM 0 HA ARG A 68 1.345 -4.489 1.188 1.00 0.00 H new ATOM 0 HB2 ARG A 68 3.139 -2.714 0.750 1.00 0.00 H new ATOM 0 HB3 ARG A 68 2.291 -3.321 -0.658 1.00 0.00 H new ATOM 0 HG2 ARG A 68 0.716 -1.258 -0.316 1.00 0.00 H new ATOM 0 HG3 ARG A 68 2.003 -0.639 0.700 1.00 0.00 H new ATOM 0 HD2 ARG A 68 2.255 -1.461 -2.221 1.00 0.00 H new ATOM 0 HD3 ARG A 68 2.248 0.180 -1.605 1.00 0.00 H new ATOM 0 HE ARG A 68 4.508 -1.618 -1.700 1.00 0.00 H new ATOM 0 HH11 ARG A 68 3.031 0.954 0.223 1.00 0.00 H new ATOM 0 HH12 ARG A 68 4.571 1.482 0.908 1.00 0.00 H new ATOM 0 HH21 ARG A 68 6.479 -0.927 -0.819 1.00 0.00 H new ATOM 0 HH22 ARG A 68 6.514 0.422 0.322 1.00 0.00 H new ATOM 1060 N ASN A 69 2.495 -3.000 3.130 1.00 0.00 N ATOM 1061 CA ASN A 69 2.782 -2.541 4.485 1.00 0.00 C ATOM 1062 C ASN A 69 4.255 -2.157 4.626 1.00 0.00 C ATOM 1063 O ASN A 69 5.139 -2.921 4.238 1.00 0.00 O ATOM 1064 CB ASN A 69 2.435 -3.635 5.495 1.00 0.00 C ATOM 1065 CG ASN A 69 3.067 -4.971 5.144 1.00 0.00 C ATOM 1066 OD1 ASN A 69 3.365 -5.244 3.982 1.00 0.00 O ATOM 1067 ND2 ASN A 69 3.274 -5.813 6.151 1.00 0.00 N ATOM 0 H ASN A 69 3.296 -3.410 2.650 1.00 0.00 H new ATOM 0 HA ASN A 69 2.172 -1.660 4.684 1.00 0.00 H new ATOM 0 HB2 ASN A 69 2.768 -3.328 6.487 1.00 0.00 H new ATOM 0 HB3 ASN A 69 1.352 -3.750 5.544 1.00 0.00 H new ATOM 0 HD21 ASN A 69 3.695 -6.725 5.975 1.00 0.00 H new ATOM 0 HD22 ASN A 69 3.012 -5.547 7.100 1.00 0.00 H new ATOM 1074 N PRO A 70 4.546 -0.969 5.190 1.00 0.00 N ATOM 1075 CA PRO A 70 5.926 -0.507 5.377 1.00 0.00 C ATOM 1076 C PRO A 70 6.740 -1.470 6.238 1.00 0.00 C ATOM 1077 O PRO A 70 7.580 -2.212 5.729 1.00 0.00 O ATOM 1078 CB PRO A 70 5.773 0.851 6.078 1.00 0.00 C ATOM 1079 CG PRO A 70 4.379 0.870 6.610 1.00 0.00 C ATOM 1080 CD PRO A 70 3.565 0.008 5.687 1.00 0.00 C ATOM 0 HA PRO A 70 6.463 -0.442 4.431 1.00 0.00 H new ATOM 0 HB2 PRO A 70 6.501 0.962 6.881 1.00 0.00 H new ATOM 0 HB3 PRO A 70 5.939 1.673 5.382 1.00 0.00 H new ATOM 0 HG2 PRO A 70 4.347 0.487 7.630 1.00 0.00 H new ATOM 0 HG3 PRO A 70 3.987 1.887 6.639 1.00 0.00 H new ATOM 0 HD2 PRO A 70 2.742 -0.478 6.211 1.00 0.00 H new ATOM 0 HD3 PRO A 70 3.127 0.588 4.875 1.00 0.00 H new ATOM 1088 N ASP A 71 6.482 -1.462 7.544 1.00 0.00 N ATOM 1089 CA ASP A 71 7.187 -2.344 8.469 1.00 0.00 C ATOM 1090 C ASP A 71 6.678 -3.775 8.328 1.00 0.00 C ATOM 1091 O ASP A 71 5.941 -4.271 9.180 1.00 0.00 O ATOM 1092 CB ASP A 71 7.008 -1.861 9.908 1.00 0.00 C ATOM 1093 CG ASP A 71 7.347 -0.392 10.072 1.00 0.00 C ATOM 1094 OD1 ASP A 71 6.547 0.455 9.622 1.00 0.00 O ATOM 1095 OD2 ASP A 71 8.412 -0.090 10.650 1.00 0.00 O ATOM 0 H ASP A 71 5.791 -0.855 7.984 1.00 0.00 H new ATOM 0 HA ASP A 71 8.249 -2.324 8.224 1.00 0.00 H new ATOM 0 HB2 ASP A 71 5.977 -2.030 10.219 1.00 0.00 H new ATOM 0 HB3 ASP A 71 7.642 -2.453 10.568 1.00 0.00 H new ATOM 1100 N ALA A 72 7.069 -4.429 7.241 1.00 0.00 N ATOM 1101 CA ALA A 72 6.645 -5.798 6.968 1.00 0.00 C ATOM 1102 C ALA A 72 6.840 -6.709 8.177 1.00 0.00 C ATOM 1103 O ALA A 72 7.966 -6.968 8.602 1.00 0.00 O ATOM 1104 CB ALA A 72 7.396 -6.348 5.768 1.00 0.00 C ATOM 0 H ALA A 72 7.683 -4.031 6.530 1.00 0.00 H new ATOM 0 HA ALA A 72 5.578 -5.774 6.747 1.00 0.00 H new ATOM 0 HB1 ALA A 72 7.072 -7.370 5.573 1.00 0.00 H new ATOM 0 HB2 ALA A 72 7.190 -5.729 4.895 1.00 0.00 H new ATOM 0 HB3 ALA A 72 8.466 -6.340 5.974 1.00 0.00 H new ATOM 1110 N GLU A 73 5.728 -7.199 8.716 1.00 0.00 N ATOM 1111 CA GLU A 73 5.752 -8.094 9.866 1.00 0.00 C ATOM 1112 C GLU A 73 5.281 -9.488 9.458 1.00 0.00 C ATOM 1113 O GLU A 73 6.081 -10.415 9.334 1.00 0.00 O ATOM 1114 CB GLU A 73 4.862 -7.538 10.982 1.00 0.00 C ATOM 1115 CG GLU A 73 4.717 -8.467 12.178 1.00 0.00 C ATOM 1116 CD GLU A 73 5.930 -8.439 13.089 1.00 0.00 C ATOM 1117 OE1 GLU A 73 7.055 -8.644 12.587 1.00 0.00 O ATOM 1118 OE2 GLU A 73 5.753 -8.210 14.304 1.00 0.00 O ATOM 0 H GLU A 73 4.792 -6.988 8.370 1.00 0.00 H new ATOM 0 HA GLU A 73 6.775 -8.166 10.236 1.00 0.00 H new ATOM 0 HB2 GLU A 73 5.273 -6.587 11.321 1.00 0.00 H new ATOM 0 HB3 GLU A 73 3.873 -7.330 10.574 1.00 0.00 H new ATOM 0 HG2 GLU A 73 3.832 -8.184 12.748 1.00 0.00 H new ATOM 0 HG3 GLU A 73 4.556 -9.486 11.825 1.00 0.00 H new ATOM 1125 N ILE A 74 3.977 -9.619 9.237 1.00 0.00 N ATOM 1126 CA ILE A 74 3.390 -10.890 8.825 1.00 0.00 C ATOM 1127 C ILE A 74 2.328 -10.667 7.755 1.00 0.00 C ATOM 1128 O ILE A 74 2.290 -11.369 6.746 1.00 0.00 O ATOM 1129 CB ILE A 74 2.753 -11.648 10.007 1.00 0.00 C ATOM 1130 CG1 ILE A 74 2.029 -10.676 10.946 1.00 0.00 C ATOM 1131 CG2 ILE A 74 3.814 -12.441 10.753 1.00 0.00 C ATOM 1132 CD1 ILE A 74 1.463 -11.335 12.188 1.00 0.00 C ATOM 0 H ILE A 74 3.305 -8.858 9.337 1.00 0.00 H new ATOM 0 HA ILE A 74 4.204 -11.495 8.426 1.00 0.00 H new ATOM 0 HB ILE A 74 2.013 -12.347 9.617 1.00 0.00 H new ATOM 0 HG12 ILE A 74 2.723 -9.891 11.246 1.00 0.00 H new ATOM 0 HG13 ILE A 74 1.218 -10.194 10.400 1.00 0.00 H new ATOM 0 HG21 ILE A 74 3.353 -12.972 11.586 1.00 0.00 H new ATOM 0 HG22 ILE A 74 4.275 -13.159 10.075 1.00 0.00 H new ATOM 0 HG23 ILE A 74 4.576 -11.761 11.134 1.00 0.00 H new ATOM 0 HD11 ILE A 74 0.966 -10.585 12.803 1.00 0.00 H new ATOM 0 HD12 ILE A 74 0.744 -12.101 11.898 1.00 0.00 H new ATOM 0 HD13 ILE A 74 2.272 -11.793 12.757 1.00 0.00 H new ATOM 1144 N ARG A 75 1.471 -9.679 7.986 1.00 0.00 N ATOM 1145 CA ARG A 75 0.409 -9.352 7.048 1.00 0.00 C ATOM 1146 C ARG A 75 0.413 -7.860 6.729 1.00 0.00 C ATOM 1147 O ARG A 75 0.984 -7.061 7.471 1.00 0.00 O ATOM 1148 CB ARG A 75 -0.949 -9.751 7.624 1.00 0.00 C ATOM 1149 CG ARG A 75 -1.329 -11.195 7.354 1.00 0.00 C ATOM 1150 CD ARG A 75 -2.705 -11.519 7.913 1.00 0.00 C ATOM 1151 NE ARG A 75 -2.733 -12.815 8.585 1.00 0.00 N ATOM 1152 CZ ARG A 75 -2.279 -13.018 9.820 1.00 0.00 C ATOM 1153 NH1 ARG A 75 -1.761 -12.014 10.519 1.00 0.00 N ATOM 1154 NH2 ARG A 75 -2.343 -14.227 10.360 1.00 0.00 N ATOM 0 H ARG A 75 1.493 -9.090 8.818 1.00 0.00 H new ATOM 0 HA ARG A 75 0.585 -9.909 6.128 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -0.940 -9.583 8.701 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -1.716 -9.099 7.206 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -1.318 -11.381 6.280 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -0.588 -11.858 7.800 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -3.003 -10.740 8.615 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -3.435 -11.515 7.104 1.00 0.00 H new ATOM 0 HE ARG A 75 -3.123 -13.610 8.079 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -1.709 -11.081 10.110 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -1.415 -12.176 11.465 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -2.740 -15.002 9.829 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -1.995 -14.382 11.306 1.00 0.00 H new ATOM 1168 N PRO A 76 -0.235 -7.465 5.623 1.00 0.00 N ATOM 1169 CA PRO A 76 -0.314 -6.060 5.215 1.00 0.00 C ATOM 1170 C PRO A 76 -1.313 -5.285 6.065 1.00 0.00 C ATOM 1171 O PRO A 76 -2.118 -5.878 6.781 1.00 0.00 O ATOM 1172 CB PRO A 76 -0.798 -6.152 3.772 1.00 0.00 C ATOM 1173 CG PRO A 76 -1.614 -7.394 3.737 1.00 0.00 C ATOM 1174 CD PRO A 76 -0.951 -8.352 4.690 1.00 0.00 C ATOM 0 HA PRO A 76 0.634 -5.534 5.328 1.00 0.00 H new ATOM 0 HB2 PRO A 76 -1.389 -5.279 3.494 1.00 0.00 H new ATOM 0 HB3 PRO A 76 0.038 -6.205 3.075 1.00 0.00 H new ATOM 0 HG2 PRO A 76 -2.643 -7.194 4.037 1.00 0.00 H new ATOM 0 HG3 PRO A 76 -1.651 -7.808 2.730 1.00 0.00 H new ATOM 0 HD2 PRO A 76 -1.681 -8.974 5.207 1.00 0.00 H new ATOM 0 HD3 PRO A 76 -0.268 -9.026 4.172 1.00 0.00 H new ATOM 1182 N TRP A 77 -1.264 -3.960 5.988 1.00 0.00 N ATOM 1183 CA TRP A 77 -2.177 -3.132 6.765 1.00 0.00 C ATOM 1184 C TRP A 77 -2.290 -1.724 6.202 1.00 0.00 C ATOM 1185 O TRP A 77 -1.398 -0.894 6.377 1.00 0.00 O ATOM 1186 CB TRP A 77 -1.746 -3.075 8.236 1.00 0.00 C ATOM 1187 CG TRP A 77 -0.303 -3.416 8.460 1.00 0.00 C ATOM 1188 CD1 TRP A 77 0.238 -4.665 8.562 1.00 0.00 C ATOM 1189 CD2 TRP A 77 0.781 -2.493 8.613 1.00 0.00 C ATOM 1190 NE1 TRP A 77 1.594 -4.575 8.765 1.00 0.00 N ATOM 1191 CE2 TRP A 77 1.950 -3.253 8.801 1.00 0.00 C ATOM 1192 CE3 TRP A 77 0.877 -1.099 8.608 1.00 0.00 C ATOM 1193 CZ2 TRP A 77 3.199 -2.665 8.981 1.00 0.00 C ATOM 1194 CZ3 TRP A 77 2.117 -0.517 8.788 1.00 0.00 C ATOM 1195 CH2 TRP A 77 3.264 -1.299 8.970 1.00 0.00 C ATOM 0 H TRP A 77 -0.610 -3.441 5.402 1.00 0.00 H new ATOM 0 HA TRP A 77 -3.160 -3.598 6.700 1.00 0.00 H new ATOM 0 HB2 TRP A 77 -1.937 -2.074 8.622 1.00 0.00 H new ATOM 0 HB3 TRP A 77 -2.365 -3.762 8.813 1.00 0.00 H new ATOM 0 HD1 TRP A 77 -0.318 -5.588 8.493 1.00 0.00 H new ATOM 0 HE1 TRP A 77 2.231 -5.364 8.872 1.00 0.00 H new ATOM 0 HE3 TRP A 77 -0.002 -0.488 8.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 77 4.085 -3.266 9.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 77 2.203 0.560 8.788 1.00 0.00 H new ATOM 0 HH2 TRP A 77 4.219 -0.814 9.104 1.00 0.00 H new ATOM 1206 N CYS A 78 -3.411 -1.464 5.548 1.00 0.00 N ATOM 1207 CA CYS A 78 -3.684 -0.158 4.975 1.00 0.00 C ATOM 1208 C CYS A 78 -5.187 0.087 4.938 1.00 0.00 C ATOM 1209 O CYS A 78 -5.968 -0.749 5.396 1.00 0.00 O ATOM 1210 CB CYS A 78 -3.081 -0.031 3.580 1.00 0.00 C ATOM 1211 SG CYS A 78 -3.512 -1.383 2.445 1.00 0.00 S ATOM 0 H CYS A 78 -4.153 -2.149 5.401 1.00 0.00 H new ATOM 0 HA CYS A 78 -3.218 0.600 5.605 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -3.407 0.912 3.142 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -1.996 0.018 3.670 1.00 0.00 H new ATOM 1216 N TYR A 79 -5.593 1.229 4.406 1.00 0.00 N ATOM 1217 CA TYR A 79 -7.007 1.568 4.333 1.00 0.00 C ATOM 1218 C TYR A 79 -7.615 1.068 3.023 1.00 0.00 C ATOM 1219 O TYR A 79 -7.052 0.191 2.368 1.00 0.00 O ATOM 1220 CB TYR A 79 -7.194 3.083 4.472 1.00 0.00 C ATOM 1221 CG TYR A 79 -6.388 3.716 5.596 1.00 0.00 C ATOM 1222 CD1 TYR A 79 -5.757 2.940 6.569 1.00 0.00 C ATOM 1223 CD2 TYR A 79 -6.261 5.096 5.682 1.00 0.00 C ATOM 1224 CE1 TYR A 79 -5.028 3.526 7.588 1.00 0.00 C ATOM 1225 CE2 TYR A 79 -5.534 5.686 6.698 1.00 0.00 C ATOM 1226 CZ TYR A 79 -4.920 4.898 7.647 1.00 0.00 C ATOM 1227 OH TYR A 79 -4.195 5.483 8.659 1.00 0.00 O ATOM 0 H TYR A 79 -4.967 1.935 4.019 1.00 0.00 H new ATOM 0 HA TYR A 79 -7.526 1.076 5.156 1.00 0.00 H new ATOM 0 HB2 TYR A 79 -6.918 3.559 3.531 1.00 0.00 H new ATOM 0 HB3 TYR A 79 -8.251 3.293 4.637 1.00 0.00 H new ATOM 0 HD1 TYR A 79 -5.839 1.864 6.526 1.00 0.00 H new ATOM 0 HD2 TYR A 79 -6.739 5.720 4.941 1.00 0.00 H new ATOM 0 HE1 TYR A 79 -4.546 2.911 8.334 1.00 0.00 H new ATOM 0 HE2 TYR A 79 -5.447 6.761 6.748 1.00 0.00 H new ATOM 0 HH TYR A 79 -4.217 6.457 8.556 1.00 0.00 H new ATOM 1237 N THR A 80 -8.767 1.617 2.649 1.00 0.00 N ATOM 1238 CA THR A 80 -9.446 1.208 1.426 1.00 0.00 C ATOM 1239 C THR A 80 -10.175 2.378 0.774 1.00 0.00 C ATOM 1240 O THR A 80 -10.350 3.435 1.380 1.00 0.00 O ATOM 1241 CB THR A 80 -10.441 0.086 1.732 1.00 0.00 C ATOM 1242 OG1 THR A 80 -11.593 0.189 0.911 1.00 0.00 O ATOM 1243 CG2 THR A 80 -10.906 0.078 3.173 1.00 0.00 C ATOM 0 H THR A 80 -9.249 2.346 3.176 1.00 0.00 H new ATOM 0 HA THR A 80 -8.690 0.849 0.728 1.00 0.00 H new ATOM 0 HB THR A 80 -9.899 -0.838 1.532 1.00 0.00 H new ATOM 0 HG1 THR A 80 -11.379 -0.121 0.006 1.00 0.00 H new ATOM 0 HG21 THR A 80 -11.609 -0.741 3.324 1.00 0.00 H new ATOM 0 HG22 THR A 80 -10.048 -0.055 3.832 1.00 0.00 H new ATOM 0 HG23 THR A 80 -11.396 1.024 3.402 1.00 0.00 H new ATOM 1251 N MET A 81 -10.609 2.166 -0.464 1.00 0.00 N ATOM 1252 CA MET A 81 -11.336 3.183 -1.212 1.00 0.00 C ATOM 1253 C MET A 81 -12.750 3.340 -0.658 1.00 0.00 C ATOM 1254 O MET A 81 -13.345 4.414 -0.735 1.00 0.00 O ATOM 1255 CB MET A 81 -11.389 2.805 -2.695 1.00 0.00 C ATOM 1256 CG MET A 81 -11.068 3.958 -3.632 1.00 0.00 C ATOM 1257 SD MET A 81 -9.397 3.863 -4.304 1.00 0.00 S ATOM 1258 CE MET A 81 -8.502 4.868 -3.123 1.00 0.00 C ATOM 0 H MET A 81 -10.468 1.293 -0.972 1.00 0.00 H new ATOM 0 HA MET A 81 -10.814 4.134 -1.108 1.00 0.00 H new ATOM 0 HB2 MET A 81 -10.686 1.993 -2.879 1.00 0.00 H new ATOM 0 HB3 MET A 81 -12.384 2.425 -2.929 1.00 0.00 H new ATOM 0 HG2 MET A 81 -11.785 3.965 -4.453 1.00 0.00 H new ATOM 0 HG3 MET A 81 -11.187 4.900 -3.097 1.00 0.00 H new ATOM 0 HE1 MET A 81 -7.433 4.806 -3.329 1.00 0.00 H new ATOM 0 HE2 MET A 81 -8.828 5.905 -3.206 1.00 0.00 H new ATOM 0 HE3 MET A 81 -8.699 4.506 -2.114 1.00 0.00 H new ATOM 1268 N ASP A 82 -13.278 2.253 -0.098 1.00 0.00 N ATOM 1269 CA ASP A 82 -14.616 2.253 0.473 1.00 0.00 C ATOM 1270 C ASP A 82 -14.687 3.173 1.690 1.00 0.00 C ATOM 1271 O ASP A 82 -14.038 2.917 2.706 1.00 0.00 O ATOM 1272 CB ASP A 82 -15.017 0.833 0.876 1.00 0.00 C ATOM 1273 CG ASP A 82 -15.348 -0.035 -0.322 1.00 0.00 C ATOM 1274 OD1 ASP A 82 -14.458 -0.228 -1.178 1.00 0.00 O ATOM 1275 OD2 ASP A 82 -16.494 -0.526 -0.403 1.00 0.00 O ATOM 0 H ASP A 82 -12.793 1.358 -0.029 1.00 0.00 H new ATOM 0 HA ASP A 82 -15.308 2.622 -0.284 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -14.204 0.375 1.440 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -15.881 0.877 1.540 1.00 0.00 H new ATOM 1280 N PRO A 83 -15.479 4.256 1.610 1.00 0.00 N ATOM 1281 CA PRO A 83 -15.629 5.207 2.717 1.00 0.00 C ATOM 1282 C PRO A 83 -16.466 4.641 3.863 1.00 0.00 C ATOM 1283 O PRO A 83 -17.420 5.272 4.319 1.00 0.00 O ATOM 1284 CB PRO A 83 -16.342 6.391 2.064 1.00 0.00 C ATOM 1285 CG PRO A 83 -17.112 5.792 0.939 1.00 0.00 C ATOM 1286 CD PRO A 83 -16.290 4.637 0.438 1.00 0.00 C ATOM 0 HA PRO A 83 -14.671 5.463 3.170 1.00 0.00 H new ATOM 0 HB2 PRO A 83 -17.001 6.896 2.771 1.00 0.00 H new ATOM 0 HB3 PRO A 83 -15.630 7.134 1.705 1.00 0.00 H new ATOM 0 HG2 PRO A 83 -18.093 5.455 1.274 1.00 0.00 H new ATOM 0 HG3 PRO A 83 -17.279 6.523 0.148 1.00 0.00 H new ATOM 0 HD2 PRO A 83 -16.919 3.813 0.101 1.00 0.00 H new ATOM 0 HD3 PRO A 83 -15.664 4.926 -0.406 1.00 0.00 H new ATOM 1294 N SER A 84 -16.098 3.449 4.325 1.00 0.00 N ATOM 1295 CA SER A 84 -16.806 2.794 5.418 1.00 0.00 C ATOM 1296 C SER A 84 -15.927 1.721 6.048 1.00 0.00 C ATOM 1297 O SER A 84 -16.401 0.643 6.407 1.00 0.00 O ATOM 1298 CB SER A 84 -18.112 2.175 4.914 1.00 0.00 C ATOM 1299 OG SER A 84 -19.022 1.966 5.980 1.00 0.00 O ATOM 0 H SER A 84 -15.310 2.916 3.957 1.00 0.00 H new ATOM 0 HA SER A 84 -17.044 3.543 6.174 1.00 0.00 H new ATOM 0 HB2 SER A 84 -18.564 2.829 4.169 1.00 0.00 H new ATOM 0 HB3 SER A 84 -17.902 1.226 4.420 1.00 0.00 H new ATOM 0 HG SER A 84 -18.588 1.437 6.682 1.00 0.00 H new ATOM 1305 N VAL A 85 -14.640 2.025 6.166 1.00 0.00 N ATOM 1306 CA VAL A 85 -13.681 1.092 6.738 1.00 0.00 C ATOM 1307 C VAL A 85 -12.590 1.819 7.504 1.00 0.00 C ATOM 1308 O VAL A 85 -12.482 1.696 8.725 1.00 0.00 O ATOM 1309 CB VAL A 85 -13.007 0.249 5.648 1.00 0.00 C ATOM 1310 CG1 VAL A 85 -12.177 -0.863 6.266 1.00 0.00 C ATOM 1311 CG2 VAL A 85 -14.040 -0.315 4.695 1.00 0.00 C ATOM 0 H VAL A 85 -14.237 2.914 5.871 1.00 0.00 H new ATOM 0 HA VAL A 85 -14.244 0.448 7.414 1.00 0.00 H new ATOM 0 HB VAL A 85 -12.338 0.895 5.080 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -11.708 -1.449 5.476 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -11.406 -0.430 6.904 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -12.821 -1.509 6.863 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -13.542 -0.910 3.929 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -14.738 -0.944 5.246 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -14.584 0.503 4.222 1.00 0.00 H new ATOM 1321 N ARG A 86 -11.767 2.557 6.760 1.00 0.00 N ATOM 1322 CA ARG A 86 -10.648 3.299 7.328 1.00 0.00 C ATOM 1323 C ARG A 86 -9.419 2.401 7.446 1.00 0.00 C ATOM 1324 O ARG A 86 -8.290 2.873 7.343 1.00 0.00 O ATOM 1325 CB ARG A 86 -11.004 3.885 8.699 1.00 0.00 C ATOM 1326 CG ARG A 86 -10.126 5.056 9.108 1.00 0.00 C ATOM 1327 CD ARG A 86 -8.994 4.612 10.021 1.00 0.00 C ATOM 1328 NE ARG A 86 -8.855 5.484 11.185 1.00 0.00 N ATOM 1329 CZ ARG A 86 -9.638 5.416 12.259 1.00 0.00 C ATOM 1330 NH1 ARG A 86 -10.615 4.519 12.320 1.00 0.00 N ATOM 1331 NH2 ARG A 86 -9.444 6.246 13.275 1.00 0.00 N ATOM 0 H ARG A 86 -11.859 2.656 5.749 1.00 0.00 H new ATOM 0 HA ARG A 86 -10.423 4.126 6.655 1.00 0.00 H new ATOM 0 HB2 ARG A 86 -12.045 4.209 8.687 1.00 0.00 H new ATOM 0 HB3 ARG A 86 -10.923 3.101 9.452 1.00 0.00 H new ATOM 0 HG2 ARG A 86 -9.712 5.530 8.218 1.00 0.00 H new ATOM 0 HG3 ARG A 86 -10.732 5.806 9.616 1.00 0.00 H new ATOM 0 HD2 ARG A 86 -9.176 3.590 10.353 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -8.059 4.603 9.461 1.00 0.00 H new ATOM 0 HE ARG A 86 -8.115 6.186 11.174 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -10.768 3.878 11.542 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -11.212 4.471 13.145 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -8.695 6.937 13.233 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -10.044 6.194 14.098 1.00 0.00 H new ATOM 1345 N TRP A 87 -9.644 1.104 7.658 1.00 0.00 N ATOM 1346 CA TRP A 87 -8.547 0.150 7.780 1.00 0.00 C ATOM 1347 C TRP A 87 -9.065 -1.285 7.673 1.00 0.00 C ATOM 1348 O TRP A 87 -10.133 -1.608 8.194 1.00 0.00 O ATOM 1349 CB TRP A 87 -7.791 0.385 9.097 1.00 0.00 C ATOM 1350 CG TRP A 87 -7.255 -0.855 9.747 1.00 0.00 C ATOM 1351 CD1 TRP A 87 -7.972 -1.910 10.224 1.00 0.00 C ATOM 1352 CD2 TRP A 87 -5.881 -1.155 10.000 1.00 0.00 C ATOM 1353 NE1 TRP A 87 -7.128 -2.853 10.759 1.00 0.00 N ATOM 1354 CE2 TRP A 87 -5.836 -2.409 10.634 1.00 0.00 C ATOM 1355 CE3 TRP A 87 -4.686 -0.482 9.752 1.00 0.00 C ATOM 1356 CZ2 TRP A 87 -4.637 -3.001 11.022 1.00 0.00 C ATOM 1357 CZ3 TRP A 87 -3.500 -1.070 10.135 1.00 0.00 C ATOM 1358 CH2 TRP A 87 -3.481 -2.320 10.764 1.00 0.00 C ATOM 0 H TRP A 87 -10.573 0.693 7.748 1.00 0.00 H new ATOM 0 HA TRP A 87 -7.848 0.304 6.958 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -6.961 1.065 8.906 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -8.459 0.886 9.798 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -9.048 -1.993 10.187 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -7.415 -3.737 11.180 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -4.689 0.484 9.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -4.621 -3.964 11.510 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -2.569 -0.557 9.946 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -2.535 -2.754 11.051 1.00 0.00 H new ATOM 1369 N GLU A 88 -8.298 -2.143 7.010 1.00 0.00 N ATOM 1370 CA GLU A 88 -8.678 -3.543 6.854 1.00 0.00 C ATOM 1371 C GLU A 88 -7.474 -4.391 6.440 1.00 0.00 C ATOM 1372 O GLU A 88 -6.486 -3.868 5.924 1.00 0.00 O ATOM 1373 CB GLU A 88 -9.828 -3.672 5.860 1.00 0.00 C ATOM 1374 CG GLU A 88 -9.541 -3.077 4.494 1.00 0.00 C ATOM 1375 CD GLU A 88 -10.767 -3.070 3.605 1.00 0.00 C ATOM 1376 OE1 GLU A 88 -11.818 -3.591 4.034 1.00 0.00 O ATOM 1377 OE2 GLU A 88 -10.677 -2.545 2.481 1.00 0.00 O ATOM 0 H GLU A 88 -7.411 -1.895 6.572 1.00 0.00 H new ATOM 0 HA GLU A 88 -9.024 -3.921 7.816 1.00 0.00 H new ATOM 0 HB2 GLU A 88 -10.072 -4.727 5.740 1.00 0.00 H new ATOM 0 HB3 GLU A 88 -10.710 -3.186 6.277 1.00 0.00 H new ATOM 0 HG2 GLU A 88 -9.175 -2.057 4.613 1.00 0.00 H new ATOM 0 HG3 GLU A 88 -8.747 -3.646 4.011 1.00 0.00 H new ATOM 1384 N TYR A 89 -7.550 -5.697 6.690 1.00 0.00 N ATOM 1385 CA TYR A 89 -6.451 -6.609 6.360 1.00 0.00 C ATOM 1386 C TYR A 89 -6.577 -7.185 4.953 1.00 0.00 C ATOM 1387 O TYR A 89 -7.530 -7.898 4.644 1.00 0.00 O ATOM 1388 CB TYR A 89 -6.381 -7.743 7.382 1.00 0.00 C ATOM 1389 CG TYR A 89 -5.714 -7.335 8.673 1.00 0.00 C ATOM 1390 CD1 TYR A 89 -6.257 -6.329 9.459 1.00 0.00 C ATOM 1391 CD2 TYR A 89 -4.543 -7.947 9.100 1.00 0.00 C ATOM 1392 CE1 TYR A 89 -5.652 -5.942 10.636 1.00 0.00 C ATOM 1393 CE2 TYR A 89 -3.930 -7.566 10.280 1.00 0.00 C ATOM 1394 CZ TYR A 89 -4.488 -6.563 11.044 1.00 0.00 C ATOM 1395 OH TYR A 89 -3.882 -6.178 12.218 1.00 0.00 O ATOM 0 H TYR A 89 -8.358 -6.149 7.119 1.00 0.00 H new ATOM 0 HA TYR A 89 -5.530 -6.027 6.393 1.00 0.00 H new ATOM 0 HB2 TYR A 89 -7.390 -8.094 7.596 1.00 0.00 H new ATOM 0 HB3 TYR A 89 -5.837 -8.582 6.948 1.00 0.00 H new ATOM 0 HD1 TYR A 89 -7.168 -5.841 9.144 1.00 0.00 H new ATOM 0 HD2 TYR A 89 -4.104 -8.732 8.502 1.00 0.00 H new ATOM 0 HE1 TYR A 89 -6.087 -5.156 11.236 1.00 0.00 H new ATOM 0 HE2 TYR A 89 -3.020 -8.051 10.601 1.00 0.00 H new ATOM 0 HH TYR A 89 -3.074 -6.714 12.360 1.00 0.00 H new ATOM 1405 N CYS A 90 -5.589 -6.873 4.112 1.00 0.00 N ATOM 1406 CA CYS A 90 -5.548 -7.345 2.725 1.00 0.00 C ATOM 1407 C CYS A 90 -6.005 -8.793 2.589 1.00 0.00 C ATOM 1408 O CYS A 90 -6.091 -9.526 3.574 1.00 0.00 O ATOM 1409 CB CYS A 90 -4.131 -7.214 2.174 1.00 0.00 C ATOM 1410 SG CYS A 90 -4.046 -7.056 0.364 1.00 0.00 S ATOM 0 H CYS A 90 -4.796 -6.287 4.372 1.00 0.00 H new ATOM 0 HA CYS A 90 -6.238 -6.723 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 90 -3.657 -6.343 2.626 1.00 0.00 H new ATOM 0 HB3 CYS A 90 -3.553 -8.086 2.479 1.00 0.00 H new ATOM 1415 N ASN A 91 -6.285 -9.199 1.352 1.00 0.00 N ATOM 1416 CA ASN A 91 -6.720 -10.561 1.072 1.00 0.00 C ATOM 1417 C ASN A 91 -5.562 -11.537 1.269 1.00 0.00 C ATOM 1418 O ASN A 91 -5.131 -12.211 0.332 1.00 0.00 O ATOM 1419 CB ASN A 91 -7.255 -10.672 -0.352 1.00 0.00 C ATOM 1420 CG ASN A 91 -6.278 -10.131 -1.377 1.00 0.00 C ATOM 1421 OD1 ASN A 91 -5.437 -10.865 -1.897 1.00 0.00 O ATOM 1422 ND2 ASN A 91 -6.384 -8.842 -1.670 1.00 0.00 N ATOM 0 H ASN A 91 -6.217 -8.601 0.528 1.00 0.00 H new ATOM 0 HA ASN A 91 -7.521 -10.814 1.767 1.00 0.00 H new ATOM 0 HB2 ASN A 91 -7.472 -11.716 -0.576 1.00 0.00 H new ATOM 0 HB3 ASN A 91 -8.196 -10.128 -0.428 1.00 0.00 H new ATOM 0 HD21 ASN A 91 -5.753 -8.420 -2.352 1.00 0.00 H new ATOM 0 HD22 ASN A 91 -7.097 -8.272 -1.214 1.00 0.00 H new ATOM 1429 N LEU A 92 -5.057 -11.591 2.492 1.00 0.00 N ATOM 1430 CA LEU A 92 -3.949 -12.452 2.844 1.00 0.00 C ATOM 1431 C LEU A 92 -4.144 -12.980 4.264 1.00 0.00 C ATOM 1432 O LEU A 92 -4.291 -12.203 5.207 1.00 0.00 O ATOM 1433 CB LEU A 92 -2.638 -11.670 2.738 1.00 0.00 C ATOM 1434 CG LEU A 92 -1.820 -11.933 1.474 1.00 0.00 C ATOM 1435 CD1 LEU A 92 -2.399 -11.163 0.295 1.00 0.00 C ATOM 1436 CD2 LEU A 92 -0.363 -11.558 1.695 1.00 0.00 C ATOM 0 H LEU A 92 -5.410 -11.033 3.270 1.00 0.00 H new ATOM 0 HA LEU A 92 -3.908 -13.298 2.158 1.00 0.00 H new ATOM 0 HB2 LEU A 92 -2.864 -10.605 2.789 1.00 0.00 H new ATOM 0 HB3 LEU A 92 -2.022 -11.907 3.605 1.00 0.00 H new ATOM 0 HG LEU A 92 -1.869 -12.998 1.246 1.00 0.00 H new ATOM 0 HD11 LEU A 92 -1.804 -11.362 -0.597 1.00 0.00 H new ATOM 0 HD12 LEU A 92 -3.428 -11.480 0.123 1.00 0.00 H new ATOM 0 HD13 LEU A 92 -2.380 -10.095 0.513 1.00 0.00 H new ATOM 0 HD21 LEU A 92 0.205 -11.752 0.785 1.00 0.00 H new ATOM 0 HD22 LEU A 92 -0.294 -10.500 1.947 1.00 0.00 H new ATOM 0 HD23 LEU A 92 0.046 -12.153 2.511 1.00 0.00 H new ATOM 1448 N THR A 93 -4.151 -14.298 4.410 1.00 0.00 N ATOM 1449 CA THR A 93 -4.338 -14.921 5.715 1.00 0.00 C ATOM 1450 C THR A 93 -3.433 -16.129 5.877 1.00 0.00 C ATOM 1451 O THR A 93 -2.957 -16.705 4.901 1.00 0.00 O ATOM 1452 CB THR A 93 -5.796 -15.342 5.921 1.00 0.00 C ATOM 1453 OG1 THR A 93 -6.200 -16.291 4.952 1.00 0.00 O ATOM 1454 CG2 THR A 93 -6.758 -14.179 5.866 1.00 0.00 C ATOM 0 H THR A 93 -4.029 -14.957 3.641 1.00 0.00 H new ATOM 0 HA THR A 93 -4.075 -14.179 6.469 1.00 0.00 H new ATOM 0 HB THR A 93 -5.831 -15.779 6.919 1.00 0.00 H new ATOM 0 HG1 THR A 93 -6.883 -15.895 4.372 1.00 0.00 H new ATOM 0 HG21 THR A 93 -7.775 -14.540 6.019 1.00 0.00 H new ATOM 0 HG22 THR A 93 -6.507 -13.462 6.647 1.00 0.00 H new ATOM 0 HG23 THR A 93 -6.688 -13.694 4.892 1.00 0.00 H new ATOM 1462 N ARG A 94 -3.201 -16.504 7.119 1.00 0.00 N ATOM 1463 CA ARG A 94 -2.351 -17.638 7.426 1.00 0.00 C ATOM 1464 C ARG A 94 -2.944 -18.930 6.872 1.00 0.00 C ATOM 1465 O ARG A 94 -3.998 -19.386 7.316 1.00 0.00 O ATOM 1466 CB ARG A 94 -2.176 -17.731 8.937 1.00 0.00 C ATOM 1467 CG ARG A 94 -0.880 -17.111 9.425 1.00 0.00 C ATOM 1468 CD ARG A 94 -0.911 -16.848 10.922 1.00 0.00 C ATOM 1469 NE ARG A 94 -0.785 -18.078 11.699 1.00 0.00 N ATOM 1470 CZ ARG A 94 0.332 -18.800 11.766 1.00 0.00 C ATOM 1471 NH1 ARG A 94 1.419 -18.418 11.108 1.00 0.00 N ATOM 1472 NH2 ARG A 94 0.362 -19.907 12.495 1.00 0.00 N ATOM 0 H ARG A 94 -3.592 -16.037 7.937 1.00 0.00 H new ATOM 0 HA ARG A 94 -1.378 -17.496 6.955 1.00 0.00 H new ATOM 0 HB2 ARG A 94 -3.015 -17.236 9.425 1.00 0.00 H new ATOM 0 HB3 ARG A 94 -2.206 -18.779 9.237 1.00 0.00 H new ATOM 0 HG2 ARG A 94 -0.048 -17.774 9.189 1.00 0.00 H new ATOM 0 HG3 ARG A 94 -0.702 -16.175 8.895 1.00 0.00 H new ATOM 0 HD2 ARG A 94 -0.101 -16.168 11.187 1.00 0.00 H new ATOM 0 HD3 ARG A 94 -1.844 -16.349 11.183 1.00 0.00 H new ATOM 0 HE ARG A 94 -1.599 -18.403 12.220 1.00 0.00 H new ATOM 0 HH11 ARG A 94 1.402 -17.567 10.546 1.00 0.00 H new ATOM 0 HH12 ARG A 94 2.271 -18.976 11.164 1.00 0.00 H new ATOM 0 HH21 ARG A 94 -0.470 -20.205 13.004 1.00 0.00 H new ATOM 0 HH22 ARG A 94 1.217 -20.461 12.547 1.00 0.00 H new ATOM 1486 N CYS A 95 -2.255 -19.515 5.895 1.00 0.00 N ATOM 1487 CA CYS A 95 -2.708 -20.753 5.272 1.00 0.00 C ATOM 1488 C CYS A 95 -2.354 -21.961 6.138 1.00 0.00 C ATOM 1489 O CYS A 95 -1.334 -21.960 6.829 1.00 0.00 O ATOM 1490 CB CYS A 95 -2.085 -20.902 3.880 1.00 0.00 C ATOM 1491 SG CYS A 95 -3.301 -21.056 2.532 1.00 0.00 S ATOM 0 H CYS A 95 -1.380 -19.150 5.518 1.00 0.00 H new ATOM 0 HA CYS A 95 -3.793 -20.709 5.174 1.00 0.00 H new ATOM 0 HB2 CYS A 95 -1.449 -20.039 3.684 1.00 0.00 H new ATOM 0 HB3 CYS A 95 -1.440 -21.781 3.875 1.00 0.00 H new