USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 412 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 39 CYS SG : rot -155:sc= -0.681 USER MOD Set 1.2: A 42 CYS SG : rot 33:sc= 0.787 USER MOD Set 1.3: A 64 HIS :FLIP no HE2:sc= -3.6! C(o=-10!,f=-9.3!) USER MOD Set 1.4: A 68 HIS : no HD1:sc= -5.85! C(o=-9.3!,f=-11!) USER MOD Set 2.1: A 38 HIS :FLIP no HE2:sc= -1.2 F(o=-0.55,f=-0.015) USER MOD Set 2.2: A 47 SER OG : rot 10:sc= 1.19 USER MOD Set 3.1: A 24 CYS SG : rot 148:sc= 0.26 USER MOD Set 3.2: A 26 ASN :FLIP amide:sc= -0.616 F(o=-11!,f=-3.7) USER MOD Set 3.3: A 27 CYS SG : rot -52:sc= -1.53! USER MOD Set 3.4: A 51 CYS SG : rot -128:sc= -0.781 USER MOD Set 3.5: A 54 CYS SG : rot -102:sc= -1.08 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.581 X(o=-0.58,f=-0.46) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -5.39! C(o=-5.4!,f=-6!) USER MOD Single : A 40 GLN : amide:sc= -0.645 X(o=-0.64,f=-0.56) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -93:sc= 0.976 USER MOD Single : A 57 CYS SG : rot 180:sc= -0.57 USER MOD Single : A 59 HIS :FLIP no HD1:sc= 0 F(o=-0.96,f=0) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.0235 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N GLN A 18 7.737 7.972 7.570 1.00 0.00 N ATOM 214 CA GLN A 18 7.672 6.710 8.297 1.00 0.00 C ATOM 215 C GLN A 18 6.244 6.414 8.745 1.00 0.00 C ATOM 216 O GLN A 18 5.745 7.010 9.700 1.00 0.00 O ATOM 217 CB GLN A 18 8.602 6.748 9.511 1.00 0.00 C ATOM 218 CG GLN A 18 8.553 8.062 10.274 1.00 0.00 C ATOM 219 CD GLN A 18 9.118 7.943 11.676 1.00 0.00 C ATOM 220 OE1 GLN A 18 10.320 8.103 11.889 1.00 0.00 O ATOM 221 NE2 GLN A 18 8.250 7.661 12.641 1.00 0.00 N ATOM 0 HA GLN A 18 7.996 5.915 7.625 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.337 5.935 10.187 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.625 6.567 9.181 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.112 8.819 9.724 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.521 8.407 10.330 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.262 7.537 12.418 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.571 7.569 13.605 1.00 0.00 H new ATOM 230 N HIS A 19 5.591 5.488 8.049 1.00 0.00 N ATOM 231 CA HIS A 19 4.220 5.112 8.375 1.00 0.00 C ATOM 232 C HIS A 19 4.195 4.035 9.455 1.00 0.00 C ATOM 233 O HIS A 19 4.632 2.906 9.231 1.00 0.00 O ATOM 234 CB HIS A 19 3.494 4.615 7.125 1.00 0.00 C ATOM 235 CG HIS A 19 3.568 5.566 5.971 1.00 0.00 C ATOM 236 ND1 HIS A 19 2.594 6.506 5.706 1.00 0.00 N ATOM 237 CD2 HIS A 19 4.510 5.721 5.011 1.00 0.00 C ATOM 238 CE1 HIS A 19 2.932 7.196 4.631 1.00 0.00 C ATOM 239 NE2 HIS A 19 4.091 6.740 4.190 1.00 0.00 N ATOM 0 H HIS A 19 5.989 4.985 7.256 1.00 0.00 H new ATOM 0 HA HIS A 19 3.707 5.995 8.756 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.920 3.658 6.824 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.447 4.435 7.370 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.421 5.150 4.909 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.358 7.997 4.188 1.00 0.00 H new ATOM 0 HE2 HIS A 19 4.593 7.088 3.373 1.00 0.00 H new ATOM 247 N VAL A 20 3.681 4.391 10.628 1.00 0.00 N ATOM 248 CA VAL A 20 3.598 3.454 11.743 1.00 0.00 C ATOM 249 C VAL A 20 2.275 2.697 11.727 1.00 0.00 C ATOM 250 O VAL A 20 1.214 3.284 11.527 1.00 0.00 O ATOM 251 CB VAL A 20 3.747 4.177 13.095 1.00 0.00 C ATOM 252 CG1 VAL A 20 3.638 3.187 14.244 1.00 0.00 C ATOM 253 CG2 VAL A 20 5.067 4.931 13.153 1.00 0.00 C ATOM 0 H VAL A 20 3.316 5.321 10.831 1.00 0.00 H new ATOM 0 HA VAL A 20 4.419 2.747 11.625 1.00 0.00 H new ATOM 0 HB VAL A 20 2.937 4.900 13.192 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.746 3.716 15.191 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.665 2.697 14.211 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.425 2.438 14.155 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.156 5.436 14.115 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.892 4.229 13.034 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.100 5.669 12.352 1.00 0.00 H new ATOM 263 N GLY A 21 2.348 1.386 11.940 1.00 0.00 N ATOM 264 CA GLY A 21 1.149 0.568 11.947 1.00 0.00 C ATOM 265 C GLY A 21 0.935 -0.158 10.634 1.00 0.00 C ATOM 266 O GLY A 21 0.400 -1.266 10.609 1.00 0.00 O ATOM 0 H GLY A 21 3.216 0.876 12.108 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.215 -0.161 12.755 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.284 1.198 12.155 1.00 0.00 H new ATOM 270 N PHE A 22 1.352 0.469 9.539 1.00 0.00 N ATOM 271 CA PHE A 22 1.200 -0.123 8.215 1.00 0.00 C ATOM 272 C PHE A 22 2.427 -0.952 7.846 1.00 0.00 C ATOM 273 O PHE A 22 3.553 -0.454 7.853 1.00 0.00 O ATOM 274 CB PHE A 22 0.975 0.969 7.167 1.00 0.00 C ATOM 275 CG PHE A 22 -0.102 1.946 7.541 1.00 0.00 C ATOM 276 CD1 PHE A 22 -1.424 1.705 7.201 1.00 0.00 C ATOM 277 CD2 PHE A 22 0.206 3.106 8.234 1.00 0.00 C ATOM 278 CE1 PHE A 22 -2.418 2.602 7.545 1.00 0.00 C ATOM 279 CE2 PHE A 22 -0.783 4.006 8.580 1.00 0.00 C ATOM 280 CZ PHE A 22 -2.097 3.755 8.234 1.00 0.00 C ATOM 0 H PHE A 22 1.798 1.387 9.542 1.00 0.00 H new ATOM 0 HA PHE A 22 0.331 -0.781 8.236 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.908 1.511 7.012 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.717 0.502 6.217 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.681 0.806 6.661 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.231 3.309 8.507 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.444 2.401 7.275 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.529 4.906 9.121 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.871 4.459 8.502 1.00 0.00 H new ATOM 290 N LYS A 23 2.201 -2.222 7.525 1.00 0.00 N ATOM 291 CA LYS A 23 3.286 -3.122 7.153 1.00 0.00 C ATOM 292 C LYS A 23 3.121 -3.609 5.717 1.00 0.00 C ATOM 293 O LYS A 23 2.001 -3.772 5.231 1.00 0.00 O ATOM 294 CB LYS A 23 3.334 -4.318 8.106 1.00 0.00 C ATOM 295 CG LYS A 23 4.359 -5.368 7.714 1.00 0.00 C ATOM 296 CD LYS A 23 3.962 -6.748 8.210 1.00 0.00 C ATOM 297 CE LYS A 23 5.182 -7.616 8.480 1.00 0.00 C ATOM 298 NZ LYS A 23 5.720 -7.403 9.852 1.00 0.00 N ATOM 0 H LYS A 23 1.276 -2.651 7.515 1.00 0.00 H new ATOM 0 HA LYS A 23 4.223 -2.570 7.225 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.558 -3.962 9.112 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.348 -4.781 8.144 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.465 -5.387 6.629 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.332 -5.099 8.125 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.373 -6.652 9.122 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.326 -7.233 7.469 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.917 -8.666 8.353 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.957 -7.392 7.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.550 -8.012 9.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.997 -6.407 9.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.989 -7.641 10.552 1.00 0.00 H new ATOM 312 N CYS A 24 4.242 -3.841 5.043 1.00 0.00 N ATOM 313 CA CYS A 24 4.221 -4.311 3.662 1.00 0.00 C ATOM 314 C CYS A 24 3.727 -5.753 3.586 1.00 0.00 C ATOM 315 O CYS A 24 4.189 -6.619 4.329 1.00 0.00 O ATOM 316 CB CYS A 24 5.617 -4.206 3.045 1.00 0.00 C ATOM 317 SG CYS A 24 5.713 -4.783 1.320 1.00 0.00 S ATOM 0 H CYS A 24 5.177 -3.711 5.430 1.00 0.00 H new ATOM 0 HA CYS A 24 3.533 -3.679 3.099 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.944 -3.167 3.088 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.314 -4.785 3.650 1.00 0.00 H new ATOM 0 HG CYS A 24 6.605 -4.087 0.679 1.00 0.00 H new ATOM 322 N ASP A 25 2.785 -6.002 2.683 1.00 0.00 N ATOM 323 CA ASP A 25 2.228 -7.338 2.507 1.00 0.00 C ATOM 324 C ASP A 25 3.000 -8.113 1.444 1.00 0.00 C ATOM 325 O ASP A 25 2.455 -9.004 0.793 1.00 0.00 O ATOM 326 CB ASP A 25 0.751 -7.252 2.122 1.00 0.00 C ATOM 327 CG ASP A 25 -0.050 -8.435 2.629 1.00 0.00 C ATOM 328 OD1 ASP A 25 -0.180 -8.579 3.863 1.00 0.00 O ATOM 329 OD2 ASP A 25 -0.548 -9.217 1.792 1.00 0.00 O ATOM 0 H ASP A 25 2.391 -5.296 2.061 1.00 0.00 H new ATOM 0 HA ASP A 25 2.317 -7.869 3.454 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.327 -6.331 2.523 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.664 -7.197 1.037 1.00 0.00 H new ATOM 334 N ASN A 26 4.271 -7.766 1.271 1.00 0.00 N ATOM 335 CA ASN A 26 5.117 -8.428 0.285 1.00 0.00 C ATOM 336 C ASN A 26 6.424 -8.897 0.916 1.00 0.00 C ATOM 337 O ASN A 26 6.712 -10.094 0.958 1.00 0.00 O ATOM 338 CB ASN A 26 5.412 -7.482 -0.881 1.00 0.00 C ATOM 339 CG ASN A 26 6.285 -8.126 -1.941 1.00 0.00 C ATOM 340 OD1 ASN A 26 7.555 -8.335 -1.614 1.00 0.00 O flip ATOM 341 ND2 ASN A 26 5.823 -8.431 -3.040 1.00 0.00 N flip ATOM 0 H ASN A 26 4.738 -7.030 1.801 1.00 0.00 H new ATOM 0 HA ASN A 26 4.581 -9.300 -0.089 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.473 -7.162 -1.333 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.905 -6.586 -0.503 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.841 -8.252 -3.248 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.422 -8.863 -3.743 1.00 0.00 H new ATOM 348 N CYS A 27 7.212 -7.947 1.408 1.00 0.00 N ATOM 349 CA CYS A 27 8.488 -8.262 2.038 1.00 0.00 C ATOM 350 C CYS A 27 8.333 -8.381 3.552 1.00 0.00 C ATOM 351 O CYS A 27 8.996 -9.196 4.192 1.00 0.00 O ATOM 352 CB CYS A 27 9.524 -7.186 1.704 1.00 0.00 C ATOM 353 SG CYS A 27 9.131 -5.540 2.378 1.00 0.00 S ATOM 0 H CYS A 27 6.989 -6.952 1.382 1.00 0.00 H new ATOM 0 HA CYS A 27 8.830 -9.221 1.649 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.495 -7.501 2.086 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.617 -7.110 0.621 1.00 0.00 H new ATOM 0 HG CYS A 27 7.922 -5.208 2.035 1.00 0.00 H new ATOM 358 N GLY A 28 7.451 -7.562 4.117 1.00 0.00 N ATOM 359 CA GLY A 28 7.224 -7.592 5.550 1.00 0.00 C ATOM 360 C GLY A 28 7.961 -6.485 6.277 1.00 0.00 C ATOM 361 O GLY A 28 8.360 -6.649 7.431 1.00 0.00 O ATOM 0 H GLY A 28 6.890 -6.879 3.608 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.156 -7.504 5.747 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.542 -8.557 5.945 1.00 0.00 H new ATOM 365 N ILE A 29 8.144 -5.356 5.602 1.00 0.00 N ATOM 366 CA ILE A 29 8.839 -4.218 6.191 1.00 0.00 C ATOM 367 C ILE A 29 7.880 -3.342 6.990 1.00 0.00 C ATOM 368 O ILE A 29 6.874 -2.866 6.464 1.00 0.00 O ATOM 369 CB ILE A 29 9.525 -3.357 5.113 1.00 0.00 C ATOM 370 CG1 ILE A 29 10.281 -2.196 5.762 1.00 0.00 C ATOM 371 CG2 ILE A 29 8.498 -2.838 4.118 1.00 0.00 C ATOM 372 CD1 ILE A 29 11.499 -1.756 4.980 1.00 0.00 C ATOM 0 H ILE A 29 7.821 -5.204 4.647 1.00 0.00 H new ATOM 0 HA ILE A 29 9.599 -4.624 6.858 1.00 0.00 H new ATOM 0 HB ILE A 29 10.242 -3.977 4.575 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.604 -1.349 5.872 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.590 -2.490 6.765 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.997 -2.231 3.363 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.000 -3.680 3.637 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.759 -2.230 4.641 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.985 -0.930 5.499 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.196 -2.590 4.892 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.195 -1.431 3.985 1.00 0.00 H new ATOM 384 N GLU A 30 8.200 -3.132 8.263 1.00 0.00 N ATOM 385 CA GLU A 30 7.366 -2.313 9.135 1.00 0.00 C ATOM 386 C GLU A 30 8.202 -1.663 10.234 1.00 0.00 C ATOM 387 O GLU A 30 9.030 -2.306 10.881 1.00 0.00 O ATOM 388 CB GLU A 30 6.254 -3.159 9.757 1.00 0.00 C ATOM 389 CG GLU A 30 5.620 -2.524 10.984 1.00 0.00 C ATOM 390 CD GLU A 30 4.796 -3.508 11.790 1.00 0.00 C ATOM 391 OE1 GLU A 30 3.747 -3.959 11.284 1.00 0.00 O ATOM 392 OE2 GLU A 30 5.200 -3.828 12.928 1.00 0.00 O ATOM 0 H GLU A 30 9.030 -3.517 8.713 1.00 0.00 H new ATOM 0 HA GLU A 30 6.917 -1.525 8.530 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.481 -3.335 9.009 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.660 -4.133 10.031 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.402 -2.106 11.618 1.00 0.00 H new ATOM 0 HG3 GLU A 30 4.986 -1.694 10.672 1.00 0.00 H new ATOM 399 N PRO A 31 7.983 -0.358 10.451 1.00 0.00 N ATOM 400 CA PRO A 31 7.001 0.417 9.687 1.00 0.00 C ATOM 401 C PRO A 31 7.430 0.630 8.239 1.00 0.00 C ATOM 402 O PRO A 31 8.591 0.417 7.888 1.00 0.00 O ATOM 403 CB PRO A 31 6.948 1.754 10.430 1.00 0.00 C ATOM 404 CG PRO A 31 8.273 1.866 11.103 1.00 0.00 C ATOM 405 CD PRO A 31 8.677 0.462 11.458 1.00 0.00 C ATOM 0 HA PRO A 31 6.039 -0.092 9.627 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.782 2.583 9.742 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.133 1.773 11.154 1.00 0.00 H new ATOM 0 HG2 PRO A 31 9.008 2.329 10.444 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.207 2.490 11.994 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.758 0.330 11.408 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.370 0.200 12.471 1.00 0.00 H new ATOM 413 N ILE A 32 6.486 1.050 7.403 1.00 0.00 N ATOM 414 CA ILE A 32 6.768 1.292 5.993 1.00 0.00 C ATOM 415 C ILE A 32 7.355 2.684 5.781 1.00 0.00 C ATOM 416 O ILE A 32 6.735 3.688 6.130 1.00 0.00 O ATOM 417 CB ILE A 32 5.500 1.146 5.132 1.00 0.00 C ATOM 418 CG1 ILE A 32 4.987 -0.295 5.182 1.00 0.00 C ATOM 419 CG2 ILE A 32 5.783 1.563 3.697 1.00 0.00 C ATOM 420 CD1 ILE A 32 3.580 -0.455 4.650 1.00 0.00 C ATOM 0 H ILE A 32 5.520 1.230 7.677 1.00 0.00 H new ATOM 0 HA ILE A 32 7.496 0.542 5.684 1.00 0.00 H new ATOM 0 HB ILE A 32 4.728 1.802 5.535 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.659 -0.931 4.606 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.019 -0.648 6.213 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.877 1.454 3.101 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.107 2.604 3.678 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.568 0.931 3.282 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.283 -1.502 4.716 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.896 0.155 5.241 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.546 -0.133 3.609 1.00 0.00 H new ATOM 432 N GLN A 33 8.552 2.734 5.207 1.00 0.00 N ATOM 433 CA GLN A 33 9.222 4.003 4.947 1.00 0.00 C ATOM 434 C GLN A 33 9.050 4.421 3.490 1.00 0.00 C ATOM 435 O GLN A 33 9.082 3.587 2.587 1.00 0.00 O ATOM 436 CB GLN A 33 10.709 3.898 5.289 1.00 0.00 C ATOM 437 CG GLN A 33 10.981 3.713 6.773 1.00 0.00 C ATOM 438 CD GLN A 33 10.520 2.363 7.286 1.00 0.00 C ATOM 439 OE1 GLN A 33 10.368 1.413 6.519 1.00 0.00 O ATOM 440 NE2 GLN A 33 10.293 2.272 8.592 1.00 0.00 N ATOM 0 H GLN A 33 9.078 1.911 4.913 1.00 0.00 H new ATOM 0 HA GLN A 33 8.764 4.763 5.580 1.00 0.00 H new ATOM 0 HB2 GLN A 33 11.141 3.060 4.742 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.217 4.799 4.945 1.00 0.00 H new ATOM 0 HG2 GLN A 33 12.049 3.823 6.959 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.477 4.501 7.332 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.432 3.085 9.192 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.980 1.389 8.995 1.00 0.00 H new ATOM 449 N GLY A 34 8.868 5.720 3.270 1.00 0.00 N ATOM 450 CA GLY A 34 8.694 6.225 1.921 1.00 0.00 C ATOM 451 C GLY A 34 7.234 6.363 1.537 1.00 0.00 C ATOM 452 O GLY A 34 6.472 7.062 2.204 1.00 0.00 O ATOM 0 H GLY A 34 8.838 6.430 4.001 1.00 0.00 H new ATOM 0 HA2 GLY A 34 9.183 7.195 1.834 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.189 5.555 1.219 1.00 0.00 H new ATOM 456 N VAL A 35 6.843 5.694 0.457 1.00 0.00 N ATOM 457 CA VAL A 35 5.464 5.745 -0.016 1.00 0.00 C ATOM 458 C VAL A 35 4.748 4.423 0.235 1.00 0.00 C ATOM 459 O VAL A 35 5.246 3.357 -0.128 1.00 0.00 O ATOM 460 CB VAL A 35 5.398 6.075 -1.519 1.00 0.00 C ATOM 461 CG1 VAL A 35 3.971 5.953 -2.030 1.00 0.00 C ATOM 462 CG2 VAL A 35 5.950 7.468 -1.783 1.00 0.00 C ATOM 0 H VAL A 35 7.461 5.111 -0.107 1.00 0.00 H new ATOM 0 HA VAL A 35 4.966 6.537 0.544 1.00 0.00 H new ATOM 0 HB VAL A 35 6.015 5.356 -2.059 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.944 6.190 -3.094 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.615 4.934 -1.876 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.330 6.647 -1.487 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.896 7.685 -2.850 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.362 8.203 -1.233 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.988 7.516 -1.455 1.00 0.00 H new ATOM 472 N ARG A 36 3.577 4.500 0.859 1.00 0.00 N ATOM 473 CA ARG A 36 2.792 3.309 1.159 1.00 0.00 C ATOM 474 C ARG A 36 1.724 3.079 0.094 1.00 0.00 C ATOM 475 O ARG A 36 0.738 3.813 0.020 1.00 0.00 O ATOM 476 CB ARG A 36 2.136 3.438 2.535 1.00 0.00 C ATOM 477 CG ARG A 36 1.040 2.415 2.786 1.00 0.00 C ATOM 478 CD ARG A 36 0.912 2.088 4.266 1.00 0.00 C ATOM 479 NE ARG A 36 0.534 3.258 5.054 1.00 0.00 N ATOM 480 CZ ARG A 36 -0.693 3.765 5.074 1.00 0.00 C ATOM 481 NH1 ARG A 36 -1.657 3.208 4.354 1.00 0.00 N ATOM 482 NH2 ARG A 36 -0.959 4.832 5.817 1.00 0.00 N ATOM 0 H ARG A 36 3.151 5.374 1.166 1.00 0.00 H new ATOM 0 HA ARG A 36 3.466 2.452 1.164 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.901 3.334 3.304 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.717 4.439 2.636 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.090 2.799 2.414 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.256 1.504 2.228 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.167 1.304 4.401 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.860 1.694 4.634 1.00 0.00 H new ATOM 0 HE ARG A 36 1.252 3.710 5.620 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.457 2.387 3.782 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.598 3.600 4.372 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.221 5.263 6.373 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.902 5.221 5.832 1.00 0.00 H new ATOM 496 N TRP A 37 1.926 2.056 -0.728 1.00 0.00 N ATOM 497 CA TRP A 37 0.981 1.729 -1.790 1.00 0.00 C ATOM 498 C TRP A 37 -0.234 0.997 -1.230 1.00 0.00 C ATOM 499 O TRP A 37 -0.233 -0.230 -1.117 1.00 0.00 O ATOM 500 CB TRP A 37 1.660 0.874 -2.860 1.00 0.00 C ATOM 501 CG TRP A 37 2.623 1.643 -3.713 1.00 0.00 C ATOM 502 CD1 TRP A 37 3.963 1.799 -3.499 1.00 0.00 C ATOM 503 CD2 TRP A 37 2.319 2.363 -4.913 1.00 0.00 C ATOM 504 NE1 TRP A 37 4.511 2.572 -4.494 1.00 0.00 N ATOM 505 CE2 TRP A 37 3.524 2.930 -5.374 1.00 0.00 C ATOM 506 CE3 TRP A 37 1.149 2.582 -5.643 1.00 0.00 C ATOM 507 CZ2 TRP A 37 3.587 3.702 -6.531 1.00 0.00 C ATOM 508 CZ3 TRP A 37 1.213 3.349 -6.791 1.00 0.00 C ATOM 509 CH2 TRP A 37 2.426 3.900 -7.227 1.00 0.00 C ATOM 0 H TRP A 37 2.736 1.438 -0.680 1.00 0.00 H new ATOM 0 HA TRP A 37 0.643 2.661 -2.242 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.190 0.053 -2.377 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.896 0.429 -3.498 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.511 1.377 -2.670 1.00 0.00 H new ATOM 0 HE1 TRP A 37 5.494 2.836 -4.566 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.210 2.159 -5.316 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.520 4.130 -6.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.313 3.527 -7.362 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.444 4.492 -8.130 1.00 0.00 H new ATOM 520 N HIS A 38 -1.269 1.755 -0.882 1.00 0.00 N ATOM 521 CA HIS A 38 -2.491 1.176 -0.335 1.00 0.00 C ATOM 522 C HIS A 38 -3.434 0.742 -1.453 1.00 0.00 C ATOM 523 O HIS A 38 -3.886 1.563 -2.252 1.00 0.00 O ATOM 524 CB HIS A 38 -3.192 2.182 0.578 1.00 0.00 C ATOM 525 CG HIS A 38 -4.681 2.020 0.615 1.00 0.00 C ATOM 526 ND1 HIS A 38 -5.665 2.751 0.041 1.00 0.00 N flip ATOM 527 CD2 HIS A 38 -5.311 1.008 1.307 1.00 0.00 C flip ATOM 528 CE1 HIS A 38 -6.860 2.173 0.393 1.00 0.00 C flip ATOM 529 NE2 HIS A 38 -6.619 1.122 1.156 1.00 0.00 N flip ATOM 0 H HIS A 38 -1.286 2.771 -0.969 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.218 0.296 0.248 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.798 2.079 1.589 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -2.953 3.192 0.244 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -5.542 3.577 -0.544 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -4.813 0.242 1.883 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.838 2.521 0.095 1.00 0.00 H new ATOM 537 N CYS A 39 -3.727 -0.553 -1.505 1.00 0.00 N ATOM 538 CA CYS A 39 -4.615 -1.097 -2.525 1.00 0.00 C ATOM 539 C CYS A 39 -5.932 -0.328 -2.566 1.00 0.00 C ATOM 540 O CYS A 39 -6.402 0.171 -1.544 1.00 0.00 O ATOM 541 CB CYS A 39 -4.886 -2.579 -2.257 1.00 0.00 C ATOM 542 SG CYS A 39 -5.693 -3.449 -3.640 1.00 0.00 S ATOM 0 H CYS A 39 -3.362 -1.246 -0.852 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.123 -0.993 -3.492 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.942 -3.075 -2.031 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.513 -2.668 -1.370 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.345 -4.477 -3.184 1.00 0.00 H new ATOM 547 N GLN A 40 -6.521 -0.236 -3.754 1.00 0.00 N ATOM 548 CA GLN A 40 -7.783 0.472 -3.928 1.00 0.00 C ATOM 549 C GLN A 40 -8.945 -0.507 -4.051 1.00 0.00 C ATOM 550 O GLN A 40 -10.022 -0.281 -3.499 1.00 0.00 O ATOM 551 CB GLN A 40 -7.723 1.368 -5.166 1.00 0.00 C ATOM 552 CG GLN A 40 -6.465 2.219 -5.241 1.00 0.00 C ATOM 553 CD GLN A 40 -6.499 3.211 -6.387 1.00 0.00 C ATOM 554 OE1 GLN A 40 -7.204 3.011 -7.376 1.00 0.00 O ATOM 555 NE2 GLN A 40 -5.736 4.290 -6.259 1.00 0.00 N ATOM 0 H GLN A 40 -6.144 -0.643 -4.610 1.00 0.00 H new ATOM 0 HA GLN A 40 -7.946 1.092 -3.047 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.784 0.745 -6.058 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -8.595 2.022 -5.174 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -6.339 2.758 -4.302 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.597 1.569 -5.354 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -5.167 4.416 -5.422 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.719 4.993 -6.998 1.00 0.00 H new ATOM 564 N ASP A 41 -8.720 -1.596 -4.778 1.00 0.00 N ATOM 565 CA ASP A 41 -9.749 -2.612 -4.972 1.00 0.00 C ATOM 566 C ASP A 41 -10.149 -3.242 -3.642 1.00 0.00 C ATOM 567 O ASP A 41 -11.323 -3.237 -3.269 1.00 0.00 O ATOM 568 CB ASP A 41 -9.253 -3.693 -5.934 1.00 0.00 C ATOM 569 CG ASP A 41 -9.585 -3.379 -7.379 1.00 0.00 C ATOM 570 OD1 ASP A 41 -9.289 -2.250 -7.824 1.00 0.00 O ATOM 571 OD2 ASP A 41 -10.141 -4.261 -8.066 1.00 0.00 O ATOM 0 H ASP A 41 -7.835 -1.798 -5.243 1.00 0.00 H new ATOM 0 HA ASP A 41 -10.626 -2.128 -5.402 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.174 -3.802 -5.828 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -9.699 -4.650 -5.662 1.00 0.00 H new ATOM 576 N CYS A 42 -9.167 -3.784 -2.930 1.00 0.00 N ATOM 577 CA CYS A 42 -9.416 -4.420 -1.642 1.00 0.00 C ATOM 578 C CYS A 42 -10.387 -3.591 -0.806 1.00 0.00 C ATOM 579 O CYS A 42 -10.456 -2.367 -0.920 1.00 0.00 O ATOM 580 CB CYS A 42 -8.102 -4.609 -0.881 1.00 0.00 C ATOM 581 SG CYS A 42 -7.101 -6.015 -1.463 1.00 0.00 S ATOM 0 H CYS A 42 -8.190 -3.795 -3.224 1.00 0.00 H new ATOM 0 HA CYS A 42 -9.865 -5.396 -1.826 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.511 -3.697 -0.965 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.324 -4.748 0.177 1.00 0.00 H new ATOM 0 HG CYS A 42 -7.269 -6.167 -2.743 1.00 0.00 H new ATOM 586 N PRO A 43 -11.155 -4.273 0.057 1.00 0.00 N ATOM 587 CA PRO A 43 -12.135 -3.621 0.930 1.00 0.00 C ATOM 588 C PRO A 43 -11.474 -2.790 2.025 1.00 0.00 C ATOM 589 O PRO A 43 -10.265 -2.859 2.245 1.00 0.00 O ATOM 590 CB PRO A 43 -12.903 -4.796 1.541 1.00 0.00 C ATOM 591 CG PRO A 43 -11.950 -5.941 1.486 1.00 0.00 C ATOM 592 CD PRO A 43 -11.126 -5.733 0.246 1.00 0.00 C ATOM 0 HA PRO A 43 -12.765 -2.920 0.383 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.205 -4.581 2.566 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.812 -5.010 0.979 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.319 -5.967 2.374 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.483 -6.891 1.446 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.108 -6.101 0.374 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.550 -6.257 -0.610 1.00 0.00 H new ATOM 600 N PRO A 44 -12.284 -1.985 2.728 1.00 0.00 N ATOM 601 CA PRO A 44 -11.799 -1.126 3.812 1.00 0.00 C ATOM 602 C PRO A 44 -11.368 -1.926 5.037 1.00 0.00 C ATOM 603 O PRO A 44 -10.758 -1.385 5.959 1.00 0.00 O ATOM 604 CB PRO A 44 -13.012 -0.253 4.143 1.00 0.00 C ATOM 605 CG PRO A 44 -14.188 -1.062 3.717 1.00 0.00 C ATOM 606 CD PRO A 44 -13.736 -1.852 2.520 1.00 0.00 C ATOM 0 HA PRO A 44 -10.916 -0.559 3.518 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -13.055 -0.022 5.207 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -12.972 0.698 3.612 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.518 -1.723 4.519 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.032 -0.420 3.465 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -14.226 -2.825 2.472 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.963 -1.334 1.588 1.00 0.00 H new ATOM 614 N GLU A 45 -11.689 -3.216 5.039 1.00 0.00 N ATOM 615 CA GLU A 45 -11.335 -4.089 6.152 1.00 0.00 C ATOM 616 C GLU A 45 -10.138 -4.965 5.796 1.00 0.00 C ATOM 617 O GLU A 45 -9.362 -5.359 6.667 1.00 0.00 O ATOM 618 CB GLU A 45 -12.527 -4.967 6.539 1.00 0.00 C ATOM 619 CG GLU A 45 -13.039 -5.834 5.402 1.00 0.00 C ATOM 620 CD GLU A 45 -13.880 -6.999 5.889 1.00 0.00 C ATOM 621 OE1 GLU A 45 -13.336 -7.866 6.604 1.00 0.00 O ATOM 622 OE2 GLU A 45 -15.082 -7.042 5.554 1.00 0.00 O ATOM 0 H GLU A 45 -12.193 -3.679 4.283 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.064 -3.462 7.001 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.240 -5.608 7.372 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.338 -4.329 6.892 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.632 -5.222 4.722 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -12.192 -6.216 4.831 1.00 0.00 H new ATOM 629 N MET A 46 -9.994 -5.267 4.510 1.00 0.00 N ATOM 630 CA MET A 46 -8.891 -6.096 4.038 1.00 0.00 C ATOM 631 C MET A 46 -7.920 -5.279 3.192 1.00 0.00 C ATOM 632 O MET A 46 -7.187 -5.827 2.369 1.00 0.00 O ATOM 633 CB MET A 46 -9.425 -7.278 3.225 1.00 0.00 C ATOM 634 CG MET A 46 -8.474 -8.463 3.180 1.00 0.00 C ATOM 635 SD MET A 46 -8.409 -9.362 4.742 1.00 0.00 S ATOM 636 CE MET A 46 -7.399 -10.768 4.281 1.00 0.00 C ATOM 0 H MET A 46 -10.627 -4.950 3.776 1.00 0.00 H new ATOM 0 HA MET A 46 -8.356 -6.475 4.909 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.375 -7.601 3.650 1.00 0.00 H new ATOM 0 HB3 MET A 46 -9.628 -6.946 2.207 1.00 0.00 H new ATOM 0 HG2 MET A 46 -8.784 -9.143 2.387 1.00 0.00 H new ATOM 0 HG3 MET A 46 -7.474 -8.112 2.926 1.00 0.00 H new ATOM 0 HE1 MET A 46 -7.267 -11.420 5.144 1.00 0.00 H new ATOM 0 HE2 MET A 46 -7.889 -11.321 3.480 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.425 -10.419 3.938 1.00 0.00 H new ATOM 646 N SER A 47 -7.922 -3.966 3.399 1.00 0.00 N ATOM 647 CA SER A 47 -7.043 -3.074 2.652 1.00 0.00 C ATOM 648 C SER A 47 -5.582 -3.474 2.831 1.00 0.00 C ATOM 649 O SER A 47 -5.105 -3.643 3.954 1.00 0.00 O ATOM 650 CB SER A 47 -7.247 -1.627 3.106 1.00 0.00 C ATOM 651 OG SER A 47 -8.501 -1.128 2.673 1.00 0.00 O ATOM 0 H SER A 47 -8.522 -3.497 4.077 1.00 0.00 H new ATOM 0 HA SER A 47 -7.296 -3.156 1.595 1.00 0.00 H new ATOM 0 HB2 SER A 47 -7.186 -1.572 4.193 1.00 0.00 H new ATOM 0 HB3 SER A 47 -6.447 -1.002 2.709 1.00 0.00 H new ATOM 0 HG SER A 47 -9.036 -1.862 2.306 1.00 0.00 H new ATOM 657 N LEU A 48 -4.876 -3.625 1.716 1.00 0.00 N ATOM 658 CA LEU A 48 -3.468 -4.006 1.747 1.00 0.00 C ATOM 659 C LEU A 48 -2.571 -2.792 1.531 1.00 0.00 C ATOM 660 O LEU A 48 -3.031 -1.738 1.093 1.00 0.00 O ATOM 661 CB LEU A 48 -3.181 -5.063 0.679 1.00 0.00 C ATOM 662 CG LEU A 48 -3.692 -6.473 0.976 1.00 0.00 C ATOM 663 CD1 LEU A 48 -3.059 -7.481 0.029 1.00 0.00 C ATOM 664 CD2 LEU A 48 -3.411 -6.849 2.424 1.00 0.00 C ATOM 0 H LEU A 48 -5.255 -3.489 0.779 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.252 -4.424 2.730 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.620 -4.729 -0.261 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.103 -5.113 0.527 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.771 -6.487 0.821 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.435 -8.479 0.256 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.312 -7.223 -0.999 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.976 -7.465 0.151 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.782 -7.856 2.617 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.337 -6.817 2.606 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.913 -6.144 3.087 1.00 0.00 H new ATOM 676 N ASP A 49 -1.288 -2.949 1.840 1.00 0.00 N ATOM 677 CA ASP A 49 -0.325 -1.866 1.677 1.00 0.00 C ATOM 678 C ASP A 49 1.065 -2.417 1.371 1.00 0.00 C ATOM 679 O ASP A 49 1.571 -3.283 2.084 1.00 0.00 O ATOM 680 CB ASP A 49 -0.278 -1.002 2.938 1.00 0.00 C ATOM 681 CG ASP A 49 -1.626 -0.908 3.625 1.00 0.00 C ATOM 682 OD1 ASP A 49 -2.543 -0.286 3.050 1.00 0.00 O ATOM 683 OD2 ASP A 49 -1.764 -1.457 4.739 1.00 0.00 O ATOM 0 H ASP A 49 -0.891 -3.815 2.204 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.646 -1.251 0.837 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.452 -1.417 3.632 1.00 0.00 H new ATOM 0 HB3 ASP A 49 0.064 -0.001 2.676 1.00 0.00 H new ATOM 688 N PHE A 50 1.676 -1.909 0.306 1.00 0.00 N ATOM 689 CA PHE A 50 3.006 -2.351 -0.096 1.00 0.00 C ATOM 690 C PHE A 50 3.988 -1.183 -0.105 1.00 0.00 C ATOM 691 O PHE A 50 3.621 -0.051 -0.422 1.00 0.00 O ATOM 692 CB PHE A 50 2.954 -3.000 -1.481 1.00 0.00 C ATOM 693 CG PHE A 50 1.901 -4.063 -1.606 1.00 0.00 C ATOM 694 CD1 PHE A 50 0.602 -3.732 -1.959 1.00 0.00 C ATOM 695 CD2 PHE A 50 2.209 -5.393 -1.371 1.00 0.00 C ATOM 696 CE1 PHE A 50 -0.369 -4.709 -2.075 1.00 0.00 C ATOM 697 CE2 PHE A 50 1.242 -6.374 -1.487 1.00 0.00 C ATOM 698 CZ PHE A 50 -0.049 -6.031 -1.838 1.00 0.00 C ATOM 0 H PHE A 50 1.271 -1.191 -0.294 1.00 0.00 H new ATOM 0 HA PHE A 50 3.352 -3.087 0.630 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.770 -2.228 -2.228 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.927 -3.436 -1.706 1.00 0.00 H new ATOM 0 HD1 PHE A 50 0.346 -2.700 -2.145 1.00 0.00 H new ATOM 0 HD2 PHE A 50 3.216 -5.667 -1.094 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -1.377 -4.438 -2.351 1.00 0.00 H new ATOM 0 HE2 PHE A 50 1.496 -7.408 -1.303 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.807 -6.795 -1.927 1.00 0.00 H new ATOM 708 N CYS A 51 5.238 -1.467 0.245 1.00 0.00 N ATOM 709 CA CYS A 51 6.274 -0.442 0.279 1.00 0.00 C ATOM 710 C CYS A 51 6.757 -0.109 -1.130 1.00 0.00 C ATOM 711 O CYS A 51 6.744 -0.961 -2.018 1.00 0.00 O ATOM 712 CB CYS A 51 7.452 -0.906 1.138 1.00 0.00 C ATOM 713 SG CYS A 51 8.383 -2.303 0.430 1.00 0.00 S ATOM 0 H CYS A 51 5.558 -2.399 0.509 1.00 0.00 H new ATOM 0 HA CYS A 51 5.845 0.458 0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.132 -0.067 1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.080 -1.192 2.122 1.00 0.00 H new ATOM 0 HG CYS A 51 8.481 -3.251 1.314 1.00 0.00 H new ATOM 718 N ASP A 52 7.182 1.134 -1.325 1.00 0.00 N ATOM 719 CA ASP A 52 7.671 1.579 -2.625 1.00 0.00 C ATOM 720 C ASP A 52 8.498 0.488 -3.297 1.00 0.00 C ATOM 721 O ASP A 52 8.442 0.313 -4.514 1.00 0.00 O ATOM 722 CB ASP A 52 8.508 2.850 -2.471 1.00 0.00 C ATOM 723 CG ASP A 52 9.522 3.014 -3.586 1.00 0.00 C ATOM 724 OD1 ASP A 52 10.537 2.285 -3.577 1.00 0.00 O ATOM 725 OD2 ASP A 52 9.302 3.870 -4.467 1.00 0.00 O ATOM 0 H ASP A 52 7.198 1.851 -0.600 1.00 0.00 H new ATOM 0 HA ASP A 52 6.809 1.796 -3.255 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.847 3.717 -2.454 1.00 0.00 H new ATOM 0 HB3 ASP A 52 9.027 2.826 -1.513 1.00 0.00 H new ATOM 730 N SER A 53 9.267 -0.242 -2.496 1.00 0.00 N ATOM 731 CA SER A 53 10.111 -1.313 -3.014 1.00 0.00 C ATOM 732 C SER A 53 9.263 -2.431 -3.613 1.00 0.00 C ATOM 733 O SER A 53 9.589 -2.978 -4.667 1.00 0.00 O ATOM 734 CB SER A 53 11.002 -1.872 -1.903 1.00 0.00 C ATOM 735 OG SER A 53 12.007 -2.718 -2.433 1.00 0.00 O ATOM 0 H SER A 53 9.323 -0.112 -1.486 1.00 0.00 H new ATOM 0 HA SER A 53 10.741 -0.898 -3.800 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.465 -1.051 -1.356 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.394 -2.428 -1.189 1.00 0.00 H new ATOM 0 HG SER A 53 12.564 -3.061 -1.703 1.00 0.00 H new ATOM 741 N CYS A 54 8.172 -2.767 -2.932 1.00 0.00 N ATOM 742 CA CYS A 54 7.275 -3.820 -3.394 1.00 0.00 C ATOM 743 C CYS A 54 6.077 -3.229 -4.132 1.00 0.00 C ATOM 744 O CYS A 54 5.022 -3.856 -4.226 1.00 0.00 O ATOM 745 CB CYS A 54 6.795 -4.664 -2.212 1.00 0.00 C ATOM 746 SG CYS A 54 8.133 -5.510 -1.311 1.00 0.00 S ATOM 0 H CYS A 54 7.888 -2.325 -2.058 1.00 0.00 H new ATOM 0 HA CYS A 54 7.827 -4.456 -4.086 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.253 -4.022 -1.517 1.00 0.00 H new ATOM 0 HB3 CYS A 54 6.088 -5.410 -2.575 1.00 0.00 H new ATOM 0 HG CYS A 54 8.166 -6.762 -1.658 1.00 0.00 H new ATOM 751 N SER A 55 6.248 -2.018 -4.653 1.00 0.00 N ATOM 752 CA SER A 55 5.181 -1.341 -5.380 1.00 0.00 C ATOM 753 C SER A 55 4.983 -1.962 -6.759 1.00 0.00 C ATOM 754 O SER A 55 3.861 -2.049 -7.258 1.00 0.00 O ATOM 755 CB SER A 55 5.496 0.149 -5.519 1.00 0.00 C ATOM 756 OG SER A 55 6.514 0.367 -6.481 1.00 0.00 O ATOM 0 H SER A 55 7.115 -1.486 -4.585 1.00 0.00 H new ATOM 0 HA SER A 55 4.258 -1.458 -4.813 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.595 0.689 -5.810 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.810 0.549 -4.555 1.00 0.00 H new ATOM 0 HG SER A 55 7.385 0.399 -6.034 1.00 0.00 H new ATOM 762 N ASP A 56 6.081 -2.393 -7.370 1.00 0.00 N ATOM 763 CA ASP A 56 6.030 -3.007 -8.691 1.00 0.00 C ATOM 764 C ASP A 56 5.904 -4.523 -8.581 1.00 0.00 C ATOM 765 O ASP A 56 6.113 -5.246 -9.556 1.00 0.00 O ATOM 766 CB ASP A 56 7.281 -2.644 -9.494 1.00 0.00 C ATOM 767 CG ASP A 56 7.271 -1.202 -9.961 1.00 0.00 C ATOM 768 OD1 ASP A 56 6.734 -0.345 -9.228 1.00 0.00 O ATOM 769 OD2 ASP A 56 7.800 -0.931 -11.059 1.00 0.00 O ATOM 0 H ASP A 56 7.018 -2.328 -6.971 1.00 0.00 H new ATOM 0 HA ASP A 56 5.151 -2.624 -9.209 1.00 0.00 H new ATOM 0 HB2 ASP A 56 8.166 -2.818 -8.881 1.00 0.00 H new ATOM 0 HB3 ASP A 56 7.358 -3.303 -10.359 1.00 0.00 H new ATOM 774 N CYS A 57 5.562 -4.998 -7.389 1.00 0.00 N ATOM 775 CA CYS A 57 5.409 -6.429 -7.150 1.00 0.00 C ATOM 776 C CYS A 57 3.963 -6.864 -7.362 1.00 0.00 C ATOM 777 O CYS A 57 3.037 -6.062 -7.234 1.00 0.00 O ATOM 778 CB CYS A 57 5.858 -6.782 -5.731 1.00 0.00 C ATOM 779 SG CYS A 57 7.652 -6.785 -5.504 1.00 0.00 S ATOM 0 H CYS A 57 5.385 -4.413 -6.572 1.00 0.00 H new ATOM 0 HA CYS A 57 6.038 -6.960 -7.864 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.415 -6.071 -5.034 1.00 0.00 H new ATOM 0 HB3 CYS A 57 5.468 -7.766 -5.472 1.00 0.00 H new ATOM 0 HG CYS A 57 7.933 -7.093 -4.273 1.00 0.00 H new ATOM 785 N LEU A 58 3.775 -8.138 -7.687 1.00 0.00 N ATOM 786 CA LEU A 58 2.441 -8.681 -7.919 1.00 0.00 C ATOM 787 C LEU A 58 2.095 -9.739 -6.876 1.00 0.00 C ATOM 788 O LEU A 58 2.668 -10.830 -6.870 1.00 0.00 O ATOM 789 CB LEU A 58 2.350 -9.282 -9.322 1.00 0.00 C ATOM 790 CG LEU A 58 0.973 -9.230 -9.987 1.00 0.00 C ATOM 791 CD1 LEU A 58 0.582 -7.792 -10.292 1.00 0.00 C ATOM 792 CD2 LEU A 58 0.962 -10.069 -11.256 1.00 0.00 C ATOM 0 H LEU A 58 4.530 -8.815 -7.796 1.00 0.00 H new ATOM 0 HA LEU A 58 1.724 -7.865 -7.834 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.061 -8.763 -9.965 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.667 -10.323 -9.271 1.00 0.00 H new ATOM 0 HG LEU A 58 0.240 -9.645 -9.295 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.400 -7.774 -10.765 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.549 -7.220 -9.365 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.317 -7.350 -10.965 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.025 -10.020 -11.716 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.706 -9.684 -11.953 1.00 0.00 H new ATOM 0 HD23 LEU A 58 1.197 -11.104 -11.010 1.00 0.00 H new ATOM 804 N HIS A 59 1.153 -9.412 -5.998 1.00 0.00 N ATOM 805 CA HIS A 59 0.729 -10.336 -4.952 1.00 0.00 C ATOM 806 C HIS A 59 -0.781 -10.553 -4.999 1.00 0.00 C ATOM 807 O HIS A 59 -1.556 -9.600 -4.925 1.00 0.00 O ATOM 808 CB HIS A 59 1.137 -9.806 -3.577 1.00 0.00 C ATOM 809 CG HIS A 59 1.229 -10.871 -2.528 1.00 0.00 C ATOM 810 ND1 HIS A 59 0.316 -11.312 -1.632 1.00 0.00 N flip ATOM 811 CD2 HIS A 59 2.368 -11.617 -2.311 1.00 0.00 C flip ATOM 812 CE1 HIS A 59 0.913 -12.308 -0.898 1.00 0.00 C flip ATOM 813 NE2 HIS A 59 2.151 -12.473 -1.328 1.00 0.00 N flip ATOM 0 H HIS A 59 0.669 -8.514 -5.990 1.00 0.00 H new ATOM 0 HA HIS A 59 1.222 -11.293 -5.125 1.00 0.00 H new ATOM 0 HB2 HIS A 59 2.102 -9.306 -3.661 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.415 -9.054 -3.258 1.00 0.00 H new ATOM 0 HD2 HIS A 59 3.293 -11.517 -2.859 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.446 -12.865 -0.099 1.00 0.00 H new ATOM 0 HE2 HIS A 59 2.825 -13.146 -0.963 1.00 0.00 H new ATOM 821 N GLU A 60 -1.190 -11.812 -5.121 1.00 0.00 N ATOM 822 CA GLU A 60 -2.606 -12.152 -5.180 1.00 0.00 C ATOM 823 C GLU A 60 -2.997 -13.056 -4.014 1.00 0.00 C ATOM 824 O GLU A 60 -2.452 -14.148 -3.849 1.00 0.00 O ATOM 825 CB GLU A 60 -2.934 -12.841 -6.506 1.00 0.00 C ATOM 826 CG GLU A 60 -2.732 -11.951 -7.721 1.00 0.00 C ATOM 827 CD GLU A 60 -3.651 -12.316 -8.870 1.00 0.00 C ATOM 828 OE1 GLU A 60 -4.852 -11.982 -8.800 1.00 0.00 O ATOM 829 OE2 GLU A 60 -3.168 -12.936 -9.841 1.00 0.00 O ATOM 0 H GLU A 60 -0.561 -12.613 -5.181 1.00 0.00 H new ATOM 0 HA GLU A 60 -3.178 -11.227 -5.109 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -2.310 -13.729 -6.609 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -3.970 -13.180 -6.483 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -2.904 -10.912 -7.439 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -1.696 -12.024 -8.052 1.00 0.00 H new ATOM 836 N THR A 61 -3.945 -12.592 -3.205 1.00 0.00 N ATOM 837 CA THR A 61 -4.408 -13.356 -2.054 1.00 0.00 C ATOM 838 C THR A 61 -5.897 -13.667 -2.163 1.00 0.00 C ATOM 839 O THR A 61 -6.530 -13.368 -3.175 1.00 0.00 O ATOM 840 CB THR A 61 -4.148 -12.601 -0.737 1.00 0.00 C ATOM 841 OG1 THR A 61 -5.051 -11.495 -0.620 1.00 0.00 O ATOM 842 CG2 THR A 61 -2.713 -12.099 -0.675 1.00 0.00 C ATOM 0 H THR A 61 -4.407 -11.691 -3.326 1.00 0.00 H new ATOM 0 HA THR A 61 -3.844 -14.289 -2.047 1.00 0.00 H new ATOM 0 HB THR A 61 -4.311 -13.292 0.090 1.00 0.00 H new ATOM 0 HG1 THR A 61 -4.881 -11.021 0.221 1.00 0.00 H new ATOM 0 HG21 THR A 61 -2.553 -11.569 0.264 1.00 0.00 H new ATOM 0 HG22 THR A 61 -2.029 -12.945 -0.735 1.00 0.00 H new ATOM 0 HG23 THR A 61 -2.528 -11.423 -1.509 1.00 0.00 H new ATOM 850 N ASP A 62 -6.449 -14.267 -1.114 1.00 0.00 N ATOM 851 CA ASP A 62 -7.865 -14.616 -1.091 1.00 0.00 C ATOM 852 C ASP A 62 -8.707 -13.514 -1.727 1.00 0.00 C ATOM 853 O ASP A 62 -9.546 -13.780 -2.589 1.00 0.00 O ATOM 854 CB ASP A 62 -8.328 -14.865 0.345 1.00 0.00 C ATOM 855 CG ASP A 62 -7.642 -16.061 0.975 1.00 0.00 C ATOM 856 OD1 ASP A 62 -6.500 -15.906 1.454 1.00 0.00 O ATOM 857 OD2 ASP A 62 -8.249 -17.153 0.990 1.00 0.00 O ATOM 0 H ASP A 62 -5.938 -14.522 -0.269 1.00 0.00 H new ATOM 0 HA ASP A 62 -7.998 -15.530 -1.670 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -8.130 -13.978 0.946 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -9.407 -15.022 0.354 1.00 0.00 H new ATOM 862 N ILE A 63 -8.478 -12.279 -1.295 1.00 0.00 N ATOM 863 CA ILE A 63 -9.216 -11.137 -1.823 1.00 0.00 C ATOM 864 C ILE A 63 -8.373 -10.353 -2.822 1.00 0.00 C ATOM 865 O ILE A 63 -8.777 -10.151 -3.968 1.00 0.00 O ATOM 866 CB ILE A 63 -9.669 -10.191 -0.695 1.00 0.00 C ATOM 867 CG1 ILE A 63 -10.442 -10.967 0.373 1.00 0.00 C ATOM 868 CG2 ILE A 63 -10.521 -9.064 -1.260 1.00 0.00 C ATOM 869 CD1 ILE A 63 -10.920 -10.104 1.519 1.00 0.00 C ATOM 0 H ILE A 63 -7.788 -12.043 -0.582 1.00 0.00 H new ATOM 0 HA ILE A 63 -10.096 -11.535 -2.328 1.00 0.00 H new ATOM 0 HB ILE A 63 -8.785 -9.755 -0.230 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -11.302 -11.450 -0.091 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -9.806 -11.760 0.767 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -10.834 -8.404 -0.451 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -9.939 -8.497 -1.987 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -11.401 -9.483 -1.747 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -11.460 -10.720 2.238 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -10.063 -9.642 2.009 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -11.582 -9.327 1.138 1.00 0.00 H new ATOM 881 N HIS A 64 -7.199 -9.913 -2.382 1.00 0.00 N ATOM 882 CA HIS A 64 -6.297 -9.152 -3.239 1.00 0.00 C ATOM 883 C HIS A 64 -6.024 -9.900 -4.541 1.00 0.00 C ATOM 884 O HIS A 64 -6.094 -11.128 -4.590 1.00 0.00 O ATOM 885 CB HIS A 64 -4.981 -8.873 -2.512 1.00 0.00 C ATOM 886 CG HIS A 64 -4.103 -7.888 -3.219 1.00 0.00 C ATOM 887 ND1 HIS A 64 -2.761 -7.865 -3.394 1.00 0.00 N flip ATOM 888 CD2 HIS A 64 -4.589 -6.761 -3.847 1.00 0.00 C flip ATOM 889 CE1 HIS A 64 -2.464 -6.737 -4.118 1.00 0.00 C flip ATOM 890 NE2 HIS A 64 -3.584 -6.088 -4.379 1.00 0.00 N flip ATOM 0 H HIS A 64 -6.850 -10.070 -1.437 1.00 0.00 H new ATOM 0 HA HIS A 64 -6.778 -8.204 -3.479 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -5.200 -8.499 -1.512 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -4.437 -9.810 -2.390 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -2.094 -8.557 -3.052 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.629 -6.473 -3.896 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -1.475 -6.430 -4.424 1.00 0.00 H new ATOM 898 N LYS A 65 -5.713 -9.151 -5.594 1.00 0.00 N ATOM 899 CA LYS A 65 -5.429 -9.742 -6.896 1.00 0.00 C ATOM 900 C LYS A 65 -4.507 -8.843 -7.712 1.00 0.00 C ATOM 901 O LYS A 65 -4.119 -7.765 -7.262 1.00 0.00 O ATOM 902 CB LYS A 65 -6.731 -9.987 -7.663 1.00 0.00 C ATOM 903 CG LYS A 65 -7.678 -10.946 -6.963 1.00 0.00 C ATOM 904 CD LYS A 65 -7.133 -12.364 -6.959 1.00 0.00 C ATOM 905 CE LYS A 65 -7.959 -13.276 -6.064 1.00 0.00 C ATOM 906 NZ LYS A 65 -7.769 -14.712 -6.409 1.00 0.00 N ATOM 0 H LYS A 65 -5.651 -8.133 -5.571 1.00 0.00 H new ATOM 0 HA LYS A 65 -4.926 -10.695 -6.733 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.238 -9.034 -7.814 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -6.492 -10.381 -8.651 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -7.840 -10.615 -5.937 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.648 -10.929 -7.461 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.129 -12.756 -7.976 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.098 -12.356 -6.617 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -7.680 -13.113 -5.023 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -9.014 -13.017 -6.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -8.348 -15.301 -5.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -8.059 -14.874 -7.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -6.767 -14.966 -6.297 1.00 0.00 H new ATOM 920 N GLU A 66 -4.161 -9.293 -8.914 1.00 0.00 N ATOM 921 CA GLU A 66 -3.284 -8.526 -9.793 1.00 0.00 C ATOM 922 C GLU A 66 -4.032 -7.352 -10.417 1.00 0.00 C ATOM 923 O GLU A 66 -3.477 -6.264 -10.578 1.00 0.00 O ATOM 924 CB GLU A 66 -2.715 -9.425 -10.892 1.00 0.00 C ATOM 925 CG GLU A 66 -3.781 -10.123 -11.721 1.00 0.00 C ATOM 926 CD GLU A 66 -3.199 -10.893 -12.890 1.00 0.00 C ATOM 927 OE1 GLU A 66 -2.466 -11.875 -12.649 1.00 0.00 O ATOM 928 OE2 GLU A 66 -3.477 -10.513 -14.047 1.00 0.00 O ATOM 0 H GLU A 66 -4.474 -10.183 -9.302 1.00 0.00 H new ATOM 0 HA GLU A 66 -2.463 -8.134 -9.193 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -2.088 -8.825 -11.552 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -2.070 -10.177 -10.437 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -4.342 -10.807 -11.084 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -4.488 -9.383 -12.094 1.00 0.00 H new ATOM 935 N ASP A 67 -5.293 -7.579 -10.767 1.00 0.00 N ATOM 936 CA ASP A 67 -6.117 -6.541 -11.373 1.00 0.00 C ATOM 937 C ASP A 67 -6.288 -5.359 -10.424 1.00 0.00 C ATOM 938 O ASP A 67 -6.356 -4.207 -10.855 1.00 0.00 O ATOM 939 CB ASP A 67 -7.486 -7.105 -11.756 1.00 0.00 C ATOM 940 CG ASP A 67 -8.384 -7.315 -10.552 1.00 0.00 C ATOM 941 OD1 ASP A 67 -8.970 -6.324 -10.070 1.00 0.00 O ATOM 942 OD2 ASP A 67 -8.498 -8.470 -10.091 1.00 0.00 O ATOM 0 H ASP A 67 -5.767 -8.473 -10.641 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.612 -6.191 -12.273 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.973 -6.425 -12.455 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.352 -8.054 -12.276 1.00 0.00 H new ATOM 947 N HIS A 68 -6.359 -5.652 -9.129 1.00 0.00 N ATOM 948 CA HIS A 68 -6.523 -4.613 -8.118 1.00 0.00 C ATOM 949 C HIS A 68 -5.556 -3.459 -8.364 1.00 0.00 C ATOM 950 O HIS A 68 -4.520 -3.631 -9.005 1.00 0.00 O ATOM 951 CB HIS A 68 -6.299 -5.193 -6.721 1.00 0.00 C ATOM 952 CG HIS A 68 -7.439 -6.031 -6.231 1.00 0.00 C ATOM 953 ND1 HIS A 68 -7.847 -6.051 -4.914 1.00 0.00 N ATOM 954 CD2 HIS A 68 -8.260 -6.882 -6.890 1.00 0.00 C ATOM 955 CE1 HIS A 68 -8.868 -6.879 -4.784 1.00 0.00 C ATOM 956 NE2 HIS A 68 -9.139 -7.396 -5.969 1.00 0.00 N ATOM 0 H HIS A 68 -6.306 -6.600 -8.755 1.00 0.00 H new ATOM 0 HA HIS A 68 -7.542 -4.231 -8.186 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.392 -5.797 -6.729 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.132 -4.376 -6.020 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -8.229 -7.114 -7.944 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.392 -7.096 -3.865 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -9.881 -8.068 -6.167 1.00 0.00 H new ATOM 964 N GLN A 69 -5.903 -2.283 -7.851 1.00 0.00 N ATOM 965 CA GLN A 69 -5.067 -1.101 -8.016 1.00 0.00 C ATOM 966 C GLN A 69 -4.371 -0.738 -6.708 1.00 0.00 C ATOM 967 O GLN A 69 -4.740 -1.229 -5.640 1.00 0.00 O ATOM 968 CB GLN A 69 -5.907 0.080 -8.505 1.00 0.00 C ATOM 969 CG GLN A 69 -6.122 0.092 -10.010 1.00 0.00 C ATOM 970 CD GLN A 69 -4.996 0.782 -10.755 1.00 0.00 C ATOM 971 OE1 GLN A 69 -4.895 2.009 -10.753 1.00 0.00 O ATOM 972 NE2 GLN A 69 -4.142 -0.006 -11.398 1.00 0.00 N ATOM 0 H GLN A 69 -6.758 -2.124 -7.318 1.00 0.00 H new ATOM 0 HA GLN A 69 -4.304 -1.329 -8.761 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -6.877 0.056 -8.008 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -5.420 1.009 -8.209 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -6.215 -0.933 -10.368 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -7.063 0.594 -10.235 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -4.264 -1.018 -11.373 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -3.364 0.401 -11.917 1.00 0.00 H new ATOM 981 N LEU A 70 -3.364 0.123 -6.798 1.00 0.00 N ATOM 982 CA LEU A 70 -2.616 0.552 -5.621 1.00 0.00 C ATOM 983 C LEU A 70 -2.576 2.074 -5.526 1.00 0.00 C ATOM 984 O LEU A 70 -2.493 2.766 -6.540 1.00 0.00 O ATOM 985 CB LEU A 70 -1.192 -0.005 -5.667 1.00 0.00 C ATOM 986 CG LEU A 70 -1.069 -1.528 -5.712 1.00 0.00 C ATOM 987 CD1 LEU A 70 0.388 -1.942 -5.853 1.00 0.00 C ATOM 988 CD2 LEU A 70 -1.683 -2.150 -4.466 1.00 0.00 C ATOM 0 H LEU A 70 -3.046 0.538 -7.674 1.00 0.00 H new ATOM 0 HA LEU A 70 -3.123 0.165 -4.737 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.690 0.406 -6.543 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -0.653 0.357 -4.792 1.00 0.00 H new ATOM 0 HG LEU A 70 -1.615 -1.892 -6.582 1.00 0.00 H new ATOM 0 HD11 LEU A 70 0.456 -3.029 -5.883 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.797 -1.527 -6.774 1.00 0.00 H new ATOM 0 HD13 LEU A 70 0.957 -1.567 -5.002 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -1.586 -3.235 -4.515 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -1.165 -1.779 -3.581 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -2.738 -1.882 -4.408 1.00 0.00 H new ATOM 1000 N GLU A 71 -2.634 2.587 -4.301 1.00 0.00 N ATOM 1001 CA GLU A 71 -2.603 4.027 -4.074 1.00 0.00 C ATOM 1002 C GLU A 71 -1.286 4.448 -3.429 1.00 0.00 C ATOM 1003 O GLU A 71 -0.988 4.105 -2.285 1.00 0.00 O ATOM 1004 CB GLU A 71 -3.776 4.451 -3.187 1.00 0.00 C ATOM 1005 CG GLU A 71 -3.875 5.954 -2.988 1.00 0.00 C ATOM 1006 CD GLU A 71 -5.299 6.418 -2.747 1.00 0.00 C ATOM 1007 OE1 GLU A 71 -6.208 5.930 -3.450 1.00 0.00 O ATOM 1008 OE2 GLU A 71 -5.504 7.268 -1.855 1.00 0.00 O ATOM 0 H GLU A 71 -2.703 2.027 -3.451 1.00 0.00 H new ATOM 0 HA GLU A 71 -2.689 4.523 -5.041 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -4.704 4.089 -3.629 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -3.678 3.970 -2.214 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -3.253 6.246 -2.142 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -3.476 6.460 -3.867 1.00 0.00 H new ATOM 1015 N PRO A 72 -0.476 5.209 -4.181 1.00 0.00 N ATOM 1016 CA PRO A 72 0.822 5.694 -3.704 1.00 0.00 C ATOM 1017 C PRO A 72 0.682 6.748 -2.612 1.00 0.00 C ATOM 1018 O PRO A 72 0.436 7.921 -2.897 1.00 0.00 O ATOM 1019 CB PRO A 72 1.455 6.303 -4.958 1.00 0.00 C ATOM 1020 CG PRO A 72 0.301 6.680 -5.820 1.00 0.00 C ATOM 1021 CD PRO A 72 -0.767 5.656 -5.553 1.00 0.00 C ATOM 0 HA PRO A 72 1.415 4.897 -3.254 1.00 0.00 H new ATOM 0 HB2 PRO A 72 2.065 7.172 -4.711 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.107 5.588 -5.460 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -0.052 7.683 -5.582 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.585 6.683 -6.872 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -1.765 6.087 -5.632 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -0.719 4.831 -6.263 1.00 0.00 H new ATOM 1029 N ILE A 73 0.841 6.325 -1.363 1.00 0.00 N ATOM 1030 CA ILE A 73 0.733 7.234 -0.228 1.00 0.00 C ATOM 1031 C ILE A 73 2.100 7.782 0.168 1.00 0.00 C ATOM 1032 O ILE A 73 2.866 7.120 0.869 1.00 0.00 O ATOM 1033 CB ILE A 73 0.097 6.541 0.991 1.00 0.00 C ATOM 1034 CG1 ILE A 73 -1.248 5.920 0.608 1.00 0.00 C ATOM 1035 CG2 ILE A 73 -0.076 7.531 2.133 1.00 0.00 C ATOM 1036 CD1 ILE A 73 -1.812 4.998 1.666 1.00 0.00 C ATOM 0 H ILE A 73 1.045 5.358 -1.111 1.00 0.00 H new ATOM 0 HA ILE A 73 0.091 8.057 -0.542 1.00 0.00 H new ATOM 0 HB ILE A 73 0.762 5.744 1.325 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -1.965 6.718 0.413 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -1.130 5.364 -0.322 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -0.527 7.026 2.987 1.00 0.00 H new ATOM 0 HG22 ILE A 73 0.897 7.930 2.419 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -0.723 8.348 1.812 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -2.766 4.595 1.326 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -1.115 4.179 1.844 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -1.962 5.555 2.591 1.00 0.00 H new ATOM 1048 N TYR A 74 2.398 8.995 -0.283 1.00 0.00 N ATOM 1049 CA TYR A 74 3.673 9.633 0.025 1.00 0.00 C ATOM 1050 C TYR A 74 3.770 9.970 1.509 1.00 0.00 C ATOM 1051 O TYR A 74 4.766 9.661 2.164 1.00 0.00 O ATOM 1052 CB TYR A 74 3.846 10.903 -0.810 1.00 0.00 C ATOM 1053 CG TYR A 74 4.160 10.633 -2.265 1.00 0.00 C ATOM 1054 CD1 TYR A 74 3.349 9.804 -3.029 1.00 0.00 C ATOM 1055 CD2 TYR A 74 5.269 11.207 -2.874 1.00 0.00 C ATOM 1056 CE1 TYR A 74 3.633 9.554 -4.358 1.00 0.00 C ATOM 1057 CE2 TYR A 74 5.560 10.964 -4.203 1.00 0.00 C ATOM 1058 CZ TYR A 74 4.739 10.137 -4.940 1.00 0.00 C ATOM 1059 OH TYR A 74 5.025 9.891 -6.263 1.00 0.00 O ATOM 0 H TYR A 74 1.775 9.556 -0.863 1.00 0.00 H new ATOM 0 HA TYR A 74 4.470 8.932 -0.222 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.933 11.496 -0.748 1.00 0.00 H new ATOM 0 HB3 TYR A 74 4.647 11.504 -0.380 1.00 0.00 H new ATOM 0 HD1 TYR A 74 2.481 9.347 -2.577 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.915 11.854 -2.299 1.00 0.00 H new ATOM 0 HE1 TYR A 74 2.993 8.906 -4.938 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.425 11.419 -4.662 1.00 0.00 H new ATOM 0 HH TYR A 74 5.836 10.378 -6.518 1.00 0.00 H new ATOM 1069 N ARG A 75 2.727 10.604 2.035 1.00 0.00 N ATOM 1070 CA ARG A 75 2.693 10.984 3.442 1.00 0.00 C ATOM 1071 C ARG A 75 1.541 10.292 4.164 1.00 0.00 C ATOM 1072 O ARG A 75 0.558 9.889 3.542 1.00 0.00 O ATOM 1073 CB ARG A 75 2.558 12.502 3.579 1.00 0.00 C ATOM 1074 CG ARG A 75 3.889 13.235 3.574 1.00 0.00 C ATOM 1075 CD ARG A 75 4.487 13.313 4.970 1.00 0.00 C ATOM 1076 NE ARG A 75 5.570 14.289 5.047 1.00 0.00 N ATOM 1077 CZ ARG A 75 6.086 14.726 6.191 1.00 0.00 C ATOM 1078 NH1 ARG A 75 5.620 14.275 7.347 1.00 0.00 N ATOM 1079 NH2 ARG A 75 7.071 15.615 6.180 1.00 0.00 N ATOM 0 H ARG A 75 1.894 10.865 1.508 1.00 0.00 H new ATOM 0 HA ARG A 75 3.629 10.667 3.901 1.00 0.00 H new ATOM 0 HB2 ARG A 75 1.942 12.879 2.762 1.00 0.00 H new ATOM 0 HB3 ARG A 75 2.031 12.729 4.506 1.00 0.00 H new ATOM 0 HG2 ARG A 75 4.584 12.725 2.907 1.00 0.00 H new ATOM 0 HG3 ARG A 75 3.750 14.242 3.180 1.00 0.00 H new ATOM 0 HD2 ARG A 75 3.708 13.579 5.684 1.00 0.00 H new ATOM 0 HD3 ARG A 75 4.862 12.331 5.259 1.00 0.00 H new ATOM 0 HE ARG A 75 5.951 14.656 4.175 1.00 0.00 H new ATOM 0 HH11 ARG A 75 4.864 13.591 7.360 1.00 0.00 H new ATOM 0 HH12 ARG A 75 6.018 14.612 8.224 1.00 0.00 H new ATOM 0 HH21 ARG A 75 7.433 15.964 5.293 1.00 0.00 H new ATOM 0 HH22 ARG A 75 7.466 15.949 7.059 1.00 0.00 H new