USER MOD reduce.3.24.130724 H: found=0, std=0, add=581, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 582 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 54 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 57 GLN : amide:sc= -1.52 K(o=-1.5,f=-2.3) USER MOD Set 2.1: A 25 GLN : amide:sc= -0.37 K(o=-3.1,f=-4) USER MOD Set 2.2: A 88 GLN : amide:sc= -2.69 K(o=-3.1,f=-4.1!) USER MOD Single : A 17 HIS : no HD1:sc= -0.229 X(o=-0.23,f=0) USER MOD Single : A 19 ASN :FLIP amide:sc= -1.38 F(o=-2.1!,f=-1.4) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 99:sc= 1.26 USER MOD Single : A 31 GLN : amide:sc= -4.17! C(o=-4.2!,f=-5.5!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 170:sc=-0.00892 (180deg=-0.109) USER MOD Single : A 37 HIS : no HD1:sc= -0.0435 X(o=-0.044,f=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.732 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl -159:sc= -0.305 (180deg=-1.42) USER MOD Single : A 45 LYS NZ :NH3+ 178:sc= 1.03 (180deg=0.877) USER MOD Single : A 47 TYR OH : rot -178:sc= 0.653 USER MOD Single : A 48 CYS SG : rot -44:sc= -0.0433 USER MOD Single : A 51 GLN : amide:sc= -2.14 K(o=-2.1,f=-4.8!) USER MOD Single : A 55 MET CE :methyl -128:sc= -2.74! (180deg=-10.2!) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 68 ASN :FLIP amide:sc= -2.11! C(o=-5.1!,f=-2.1!) USER MOD Single : A 70 THR OG1 : rot -49:sc= 0.811 USER MOD Single : A 72 THR OG1 : rot 180:sc= -0.425 USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 MET CE :methyl -173:sc= -0.6 (180deg=-0.699) USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 242 N HIS A 17 -3.061 12.844 8.128 1.00 0.00 N ATOM 243 CA HIS A 17 -2.957 11.445 7.802 1.00 0.00 C ATOM 244 C HIS A 17 -4.286 10.922 7.282 1.00 0.00 C ATOM 245 O HIS A 17 -5.351 11.388 7.692 1.00 0.00 O ATOM 246 CB HIS A 17 -2.489 10.633 9.029 1.00 0.00 C ATOM 247 CG HIS A 17 -3.582 10.315 10.012 1.00 0.00 C ATOM 248 ND1 HIS A 17 -3.950 11.157 11.039 1.00 0.00 N ATOM 249 CD2 HIS A 17 -4.390 9.239 10.104 1.00 0.00 C ATOM 250 CE1 HIS A 17 -4.940 10.605 11.718 1.00 0.00 C ATOM 251 NE2 HIS A 17 -5.222 9.446 11.170 1.00 0.00 N ATOM 0 HA HIS A 17 -2.212 11.328 7.015 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -2.043 9.700 8.684 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.705 11.190 9.542 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -4.382 8.375 9.456 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -5.433 11.034 12.578 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -5.946 8.802 11.488 1.00 0.00 H new ATOM 260 N ILE A 18 -4.233 9.968 6.385 1.00 0.00 N ATOM 261 CA ILE A 18 -5.430 9.368 5.838 1.00 0.00 C ATOM 262 C ILE A 18 -5.322 7.858 5.876 1.00 0.00 C ATOM 263 O ILE A 18 -4.233 7.302 6.047 1.00 0.00 O ATOM 264 CB ILE A 18 -5.685 9.806 4.373 1.00 0.00 C ATOM 265 CG1 ILE A 18 -4.445 9.534 3.509 1.00 0.00 C ATOM 266 CG2 ILE A 18 -6.092 11.270 4.306 1.00 0.00 C ATOM 267 CD1 ILE A 18 -4.643 9.841 2.043 1.00 0.00 C ATOM 0 H ILE A 18 -3.364 9.585 6.013 1.00 0.00 H new ATOM 0 HA ILE A 18 -6.263 9.708 6.453 1.00 0.00 H new ATOM 0 HB ILE A 18 -6.511 9.216 3.976 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -3.613 10.129 3.886 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -4.162 8.487 3.616 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.265 11.552 3.268 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -7.006 11.420 4.880 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -5.297 11.888 4.722 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -3.724 9.624 1.498 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -5.452 9.227 1.649 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -4.896 10.895 1.923 1.00 0.00 H new ATOM 279 N ASN A 19 -6.439 7.191 5.730 1.00 0.00 N ATOM 280 CA ASN A 19 -6.452 5.748 5.706 1.00 0.00 C ATOM 281 C ASN A 19 -6.464 5.296 4.269 1.00 0.00 C ATOM 282 O ASN A 19 -7.112 5.907 3.431 1.00 0.00 O ATOM 283 CB ASN A 19 -7.681 5.181 6.429 1.00 0.00 C ATOM 284 CG ASN A 19 -8.207 6.093 7.515 1.00 0.00 C ATOM 285 OD1 ASN A 19 -9.176 6.917 7.165 1.00 0.00 O flip ATOM 286 ND2 ASN A 19 -7.761 6.050 8.655 1.00 0.00 N flip ATOM 0 H ASN A 19 -7.356 7.626 5.625 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.565 5.382 6.223 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.472 5.000 5.701 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -7.424 4.216 6.867 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.011 5.398 8.885 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.140 6.666 9.374 1.00 0.00 H new ATOM 293 N LEU A 20 -5.751 4.253 3.972 1.00 0.00 N ATOM 294 CA LEU A 20 -5.687 3.725 2.629 1.00 0.00 C ATOM 295 C LEU A 20 -5.766 2.225 2.680 1.00 0.00 C ATOM 296 O LEU A 20 -4.991 1.576 3.371 1.00 0.00 O ATOM 297 CB LEU A 20 -4.402 4.173 1.945 1.00 0.00 C ATOM 298 CG LEU A 20 -4.286 5.675 1.710 1.00 0.00 C ATOM 299 CD1 LEU A 20 -2.905 6.028 1.224 1.00 0.00 C ATOM 300 CD2 LEU A 20 -5.335 6.143 0.715 1.00 0.00 C ATOM 0 H LEU A 20 -5.192 3.737 4.651 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.528 4.106 2.050 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.555 3.849 2.549 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.323 3.663 0.985 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.459 6.185 2.658 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.840 7.104 1.062 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.169 5.729 1.970 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.705 5.507 0.288 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.236 7.217 0.560 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.193 5.625 -0.234 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.329 5.922 1.104 1.00 0.00 H new ATOM 312 N LYS A 21 -6.698 1.666 1.969 1.00 0.00 N ATOM 313 CA LYS A 21 -6.903 0.242 2.001 1.00 0.00 C ATOM 314 C LYS A 21 -6.457 -0.407 0.717 1.00 0.00 C ATOM 315 O LYS A 21 -6.677 0.112 -0.363 1.00 0.00 O ATOM 316 CB LYS A 21 -8.360 -0.067 2.291 1.00 0.00 C ATOM 317 CG LYS A 21 -8.737 -1.522 2.105 1.00 0.00 C ATOM 318 CD LYS A 21 -10.054 -1.823 2.771 1.00 0.00 C ATOM 319 CE LYS A 21 -11.163 -0.914 2.244 1.00 0.00 C ATOM 320 NZ LYS A 21 -12.476 -1.214 2.858 1.00 0.00 N ATOM 0 H LYS A 21 -7.334 2.174 1.355 1.00 0.00 H new ATOM 0 HA LYS A 21 -6.292 -0.174 2.802 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -8.584 0.226 3.317 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -8.985 0.544 1.641 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -8.801 -1.753 1.042 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -7.959 -2.160 2.523 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.322 -2.865 2.597 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -9.957 -1.694 3.849 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -10.902 0.126 2.441 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.237 -1.025 1.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.196 -0.572 2.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.740 -2.198 2.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.416 -1.083 3.888 1.00 0.00 H new ATOM 334 N VAL A 22 -5.850 -1.557 0.836 1.00 0.00 N ATOM 335 CA VAL A 22 -5.344 -2.269 -0.310 1.00 0.00 C ATOM 336 C VAL A 22 -6.105 -3.568 -0.486 1.00 0.00 C ATOM 337 O VAL A 22 -6.214 -4.362 0.444 1.00 0.00 O ATOM 338 CB VAL A 22 -3.837 -2.568 -0.171 1.00 0.00 C ATOM 339 CG1 VAL A 22 -3.306 -3.221 -1.427 1.00 0.00 C ATOM 340 CG2 VAL A 22 -3.065 -1.296 0.138 1.00 0.00 C ATOM 0 H VAL A 22 -5.692 -2.027 1.727 1.00 0.00 H new ATOM 0 HA VAL A 22 -5.485 -1.635 -1.186 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.701 -3.261 0.659 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -2.242 -3.424 -1.309 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.837 -4.157 -1.603 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -3.456 -2.554 -2.276 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.004 -1.528 0.232 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.209 -0.578 -0.669 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.427 -0.869 1.073 1.00 0.00 H new ATOM 350 N ALA A 23 -6.620 -3.787 -1.676 1.00 0.00 N ATOM 351 CA ALA A 23 -7.412 -4.963 -1.965 1.00 0.00 C ATOM 352 C ALA A 23 -6.923 -5.636 -3.227 1.00 0.00 C ATOM 353 O ALA A 23 -6.908 -5.041 -4.311 1.00 0.00 O ATOM 354 CB ALA A 23 -8.883 -4.601 -2.091 1.00 0.00 C ATOM 0 H ALA A 23 -6.502 -3.157 -2.469 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.300 -5.662 -1.136 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.461 -5.499 -2.308 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.231 -4.163 -1.156 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.013 -3.881 -2.899 1.00 0.00 H new ATOM 360 N GLY A 24 -6.519 -6.872 -3.096 1.00 0.00 N ATOM 361 CA GLY A 24 -6.016 -7.597 -4.230 1.00 0.00 C ATOM 362 C GLY A 24 -7.016 -8.585 -4.769 1.00 0.00 C ATOM 363 O GLY A 24 -7.842 -9.114 -4.023 1.00 0.00 O ATOM 0 H GLY A 24 -6.529 -7.394 -2.220 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.745 -6.893 -5.017 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.105 -8.124 -3.946 1.00 0.00 H new ATOM 367 N GLN A 25 -6.946 -8.856 -6.074 1.00 0.00 N ATOM 368 CA GLN A 25 -7.850 -9.819 -6.717 1.00 0.00 C ATOM 369 C GLN A 25 -7.683 -11.245 -6.162 1.00 0.00 C ATOM 370 O GLN A 25 -8.468 -12.143 -6.461 1.00 0.00 O ATOM 371 CB GLN A 25 -7.704 -9.800 -8.260 1.00 0.00 C ATOM 372 CG GLN A 25 -6.275 -9.646 -8.799 1.00 0.00 C ATOM 373 CD GLN A 25 -5.299 -10.683 -8.273 1.00 0.00 C ATOM 374 OE1 GLN A 25 -5.159 -11.766 -8.834 1.00 0.00 O ATOM 375 NE2 GLN A 25 -4.589 -10.335 -7.219 1.00 0.00 N ATOM 0 H GLN A 25 -6.274 -8.424 -6.708 1.00 0.00 H new ATOM 0 HA GLN A 25 -8.863 -9.499 -6.473 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -8.123 -10.725 -8.656 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -8.309 -8.983 -8.652 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.300 -9.705 -9.887 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -5.906 -8.653 -8.542 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -4.737 -9.425 -6.782 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.892 -10.976 -6.840 1.00 0.00 H new ATOM 384 N ASP A 26 -6.658 -11.435 -5.350 1.00 0.00 N ATOM 385 CA ASP A 26 -6.387 -12.711 -4.697 1.00 0.00 C ATOM 386 C ASP A 26 -7.379 -12.934 -3.557 1.00 0.00 C ATOM 387 O ASP A 26 -7.538 -14.041 -3.046 1.00 0.00 O ATOM 388 CB ASP A 26 -4.949 -12.702 -4.154 1.00 0.00 C ATOM 389 CG ASP A 26 -4.618 -13.897 -3.281 1.00 0.00 C ATOM 390 OD1 ASP A 26 -4.304 -14.972 -3.828 1.00 0.00 O ATOM 391 OD2 ASP A 26 -4.657 -13.755 -2.035 1.00 0.00 O ATOM 0 H ASP A 26 -5.983 -10.705 -5.121 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.498 -13.522 -5.417 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -4.254 -12.673 -4.993 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -4.793 -11.789 -3.579 1.00 0.00 H new ATOM 396 N GLY A 27 -8.075 -11.875 -3.187 1.00 0.00 N ATOM 397 CA GLY A 27 -9.002 -11.944 -2.081 1.00 0.00 C ATOM 398 C GLY A 27 -8.402 -11.355 -0.831 1.00 0.00 C ATOM 399 O GLY A 27 -9.088 -11.139 0.166 1.00 0.00 O ATOM 0 H GLY A 27 -8.014 -10.961 -3.636 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -9.917 -11.409 -2.336 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -9.280 -12.982 -1.900 1.00 0.00 H new ATOM 403 N SER A 28 -7.114 -11.092 -0.886 1.00 0.00 N ATOM 404 CA SER A 28 -6.401 -10.515 0.224 1.00 0.00 C ATOM 405 C SER A 28 -6.605 -9.007 0.255 1.00 0.00 C ATOM 406 O SER A 28 -6.356 -8.313 -0.731 1.00 0.00 O ATOM 407 CB SER A 28 -4.914 -10.847 0.108 1.00 0.00 C ATOM 408 OG SER A 28 -4.699 -12.254 0.159 1.00 0.00 O ATOM 0 H SER A 28 -6.534 -11.274 -1.705 1.00 0.00 H new ATOM 0 HA SER A 28 -6.788 -10.934 1.153 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.521 -10.449 -0.828 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.366 -10.362 0.916 1.00 0.00 H new ATOM 0 HG SER A 28 -4.594 -12.602 -0.751 1.00 0.00 H new ATOM 414 N VAL A 29 -7.094 -8.503 1.364 1.00 0.00 N ATOM 415 CA VAL A 29 -7.311 -7.083 1.515 1.00 0.00 C ATOM 416 C VAL A 29 -7.006 -6.631 2.948 1.00 0.00 C ATOM 417 O VAL A 29 -7.360 -7.303 3.921 1.00 0.00 O ATOM 418 CB VAL A 29 -8.757 -6.682 1.091 1.00 0.00 C ATOM 419 CG1 VAL A 29 -9.793 -7.524 1.795 1.00 0.00 C ATOM 420 CG2 VAL A 29 -9.013 -5.208 1.328 1.00 0.00 C ATOM 0 H VAL A 29 -7.350 -9.059 2.180 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.620 -6.568 0.848 1.00 0.00 H new ATOM 0 HB VAL A 29 -8.843 -6.871 0.021 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -10.789 -7.217 1.476 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -9.639 -8.574 1.546 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -9.700 -7.390 2.873 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -10.030 -4.961 1.022 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -8.888 -4.983 2.387 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -8.306 -4.618 0.746 1.00 0.00 H new ATOM 430 N VAL A 30 -6.345 -5.483 3.069 1.00 0.00 N ATOM 431 CA VAL A 30 -5.920 -4.945 4.362 1.00 0.00 C ATOM 432 C VAL A 30 -6.057 -3.427 4.354 1.00 0.00 C ATOM 433 O VAL A 30 -5.947 -2.792 3.304 1.00 0.00 O ATOM 434 CB VAL A 30 -4.435 -5.319 4.700 1.00 0.00 C ATOM 435 CG1 VAL A 30 -4.047 -4.830 6.090 1.00 0.00 C ATOM 436 CG2 VAL A 30 -4.209 -6.814 4.600 1.00 0.00 C ATOM 0 H VAL A 30 -6.088 -4.898 2.274 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.562 -5.387 5.124 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.802 -4.821 3.965 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.012 -5.104 6.296 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.152 -3.746 6.137 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.699 -5.290 6.833 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.170 -7.042 4.840 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.865 -7.329 5.302 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.429 -7.148 3.586 1.00 0.00 H new ATOM 446 N GLN A 31 -6.298 -2.842 5.508 1.00 0.00 N ATOM 447 CA GLN A 31 -6.448 -1.407 5.618 1.00 0.00 C ATOM 448 C GLN A 31 -5.226 -0.807 6.302 1.00 0.00 C ATOM 449 O GLN A 31 -4.712 -1.353 7.280 1.00 0.00 O ATOM 450 CB GLN A 31 -7.736 -1.065 6.374 1.00 0.00 C ATOM 451 CG GLN A 31 -8.065 0.422 6.412 1.00 0.00 C ATOM 452 CD GLN A 31 -7.499 1.152 7.631 1.00 0.00 C ATOM 453 OE1 GLN A 31 -7.174 2.328 7.559 1.00 0.00 O ATOM 454 NE2 GLN A 31 -7.406 0.472 8.762 1.00 0.00 N ATOM 0 H GLN A 31 -6.395 -3.344 6.391 1.00 0.00 H new ATOM 0 HA GLN A 31 -6.523 -0.975 4.620 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -8.567 -1.597 5.911 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -7.652 -1.433 7.397 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.679 0.893 5.508 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -9.148 0.545 6.398 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -7.685 -0.509 8.792 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -7.056 0.928 9.604 1.00 0.00 H new ATOM 463 N PHE A 32 -4.757 0.311 5.784 1.00 0.00 N ATOM 464 CA PHE A 32 -3.555 0.958 6.299 1.00 0.00 C ATOM 465 C PHE A 32 -3.823 2.406 6.596 1.00 0.00 C ATOM 466 O PHE A 32 -4.822 2.970 6.169 1.00 0.00 O ATOM 467 CB PHE A 32 -2.390 0.838 5.301 1.00 0.00 C ATOM 468 CG PHE A 32 -2.113 -0.568 4.854 1.00 0.00 C ATOM 469 CD1 PHE A 32 -2.916 -1.163 3.901 1.00 0.00 C ATOM 470 CD2 PHE A 32 -1.058 -1.295 5.387 1.00 0.00 C ATOM 471 CE1 PHE A 32 -2.687 -2.446 3.489 1.00 0.00 C ATOM 472 CE2 PHE A 32 -0.820 -2.586 4.969 1.00 0.00 C ATOM 473 CZ PHE A 32 -1.637 -3.163 4.022 1.00 0.00 C ATOM 0 H PHE A 32 -5.191 0.798 5.000 1.00 0.00 H new ATOM 0 HA PHE A 32 -3.274 0.450 7.222 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.610 1.450 4.426 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -1.489 1.247 5.758 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -3.737 -0.606 3.475 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -0.420 -0.846 6.134 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -3.328 -2.898 2.746 1.00 0.00 H new ATOM 0 HE2 PHE A 32 0.006 -3.145 5.383 1.00 0.00 H new ATOM 0 HZ PHE A 32 -1.455 -4.177 3.697 1.00 0.00 H new ATOM 483 N LYS A 33 -2.923 3.016 7.308 1.00 0.00 N ATOM 484 CA LYS A 33 -3.083 4.369 7.726 1.00 0.00 C ATOM 485 C LYS A 33 -1.739 5.087 7.650 1.00 0.00 C ATOM 486 O LYS A 33 -0.815 4.780 8.411 1.00 0.00 O ATOM 487 CB LYS A 33 -3.606 4.357 9.152 1.00 0.00 C ATOM 488 CG LYS A 33 -4.474 5.525 9.494 1.00 0.00 C ATOM 489 CD LYS A 33 -5.210 5.312 10.818 1.00 0.00 C ATOM 490 CE LYS A 33 -4.279 4.856 11.943 1.00 0.00 C ATOM 491 NZ LYS A 33 -3.294 5.899 12.329 1.00 0.00 N ATOM 0 H LYS A 33 -2.052 2.582 7.615 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.786 4.896 7.081 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.171 3.439 9.313 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.759 4.334 9.838 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -3.864 6.426 9.557 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.199 5.686 8.696 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.699 6.241 11.111 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.995 4.569 10.677 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -4.875 4.584 12.814 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.747 3.958 11.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.689 5.539 13.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.705 6.142 11.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.798 6.748 12.657 1.00 0.00 H new ATOM 505 N ILE A 34 -1.608 6.028 6.727 1.00 0.00 N ATOM 506 CA ILE A 34 -0.350 6.743 6.553 1.00 0.00 C ATOM 507 C ILE A 34 -0.565 8.246 6.501 1.00 0.00 C ATOM 508 O ILE A 34 -1.694 8.733 6.528 1.00 0.00 O ATOM 509 CB ILE A 34 0.421 6.301 5.279 1.00 0.00 C ATOM 510 CG1 ILE A 34 -0.394 6.591 4.016 1.00 0.00 C ATOM 511 CG2 ILE A 34 0.796 4.823 5.354 1.00 0.00 C ATOM 512 CD1 ILE A 34 0.378 6.359 2.735 1.00 0.00 C ATOM 0 H ILE A 34 -2.352 6.314 6.090 1.00 0.00 H new ATOM 0 HA ILE A 34 0.253 6.489 7.425 1.00 0.00 H new ATOM 0 HB ILE A 34 1.342 6.882 5.227 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.284 5.961 4.014 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.736 7.626 4.043 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.335 4.538 4.450 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.430 4.652 6.224 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.109 4.222 5.441 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.260 6.584 1.880 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.253 7.008 2.715 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.697 5.318 2.686 1.00 0.00 H new ATOM 524 N LYS A 35 0.520 8.976 6.422 1.00 0.00 N ATOM 525 CA LYS A 35 0.485 10.418 6.393 1.00 0.00 C ATOM 526 C LYS A 35 0.349 10.919 4.944 1.00 0.00 C ATOM 527 O LYS A 35 0.806 10.272 4.010 1.00 0.00 O ATOM 528 CB LYS A 35 1.764 10.955 7.048 1.00 0.00 C ATOM 529 CG LYS A 35 1.601 12.268 7.780 1.00 0.00 C ATOM 530 CD LYS A 35 1.789 13.465 6.870 1.00 0.00 C ATOM 531 CE LYS A 35 1.584 14.761 7.630 1.00 0.00 C ATOM 532 NZ LYS A 35 2.631 14.983 8.664 1.00 0.00 N ATOM 0 H LYS A 35 1.460 8.583 6.376 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.380 10.782 6.948 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.137 10.208 7.749 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.526 11.077 6.278 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.609 12.309 8.230 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.323 12.318 8.595 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.790 13.446 6.440 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.084 13.410 6.040 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.587 15.595 6.928 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.604 14.749 8.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.550 15.950 9.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.504 14.301 9.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.571 14.854 8.239 1.00 0.00 H new ATOM 546 N ARG A 36 -0.281 12.080 4.777 1.00 0.00 N ATOM 547 CA ARG A 36 -0.531 12.698 3.465 1.00 0.00 C ATOM 548 C ARG A 36 0.756 12.883 2.640 1.00 0.00 C ATOM 549 O ARG A 36 0.720 12.895 1.412 1.00 0.00 O ATOM 550 CB ARG A 36 -1.224 14.058 3.666 1.00 0.00 C ATOM 551 CG ARG A 36 -1.485 14.832 2.382 1.00 0.00 C ATOM 552 CD ARG A 36 -2.577 14.194 1.549 1.00 0.00 C ATOM 553 NE ARG A 36 -3.898 14.359 2.158 1.00 0.00 N ATOM 554 CZ ARG A 36 -5.038 13.950 1.602 1.00 0.00 C ATOM 555 NH1 ARG A 36 -5.024 13.349 0.423 1.00 0.00 N ATOM 556 NH2 ARG A 36 -6.193 14.157 2.228 1.00 0.00 N ATOM 0 H ARG A 36 -0.640 12.630 5.557 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.174 12.022 2.902 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.173 13.895 4.176 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.609 14.670 4.325 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.767 15.856 2.627 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.567 14.885 1.797 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.579 14.637 0.553 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.365 13.132 1.425 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.949 14.817 3.068 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.139 13.198 -0.062 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.898 13.037 -0.001 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.206 14.628 3.133 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -7.066 13.845 1.804 1.00 0.00 H new ATOM 570 N HIS A 37 1.890 13.025 3.306 1.00 0.00 N ATOM 571 CA HIS A 37 3.155 13.226 2.600 1.00 0.00 C ATOM 572 C HIS A 37 4.032 11.990 2.691 1.00 0.00 C ATOM 573 O HIS A 37 5.164 11.977 2.221 1.00 0.00 O ATOM 574 CB HIS A 37 3.903 14.450 3.139 1.00 0.00 C ATOM 575 CG HIS A 37 3.327 15.763 2.697 1.00 0.00 C ATOM 576 ND1 HIS A 37 3.154 16.838 3.542 1.00 0.00 N ATOM 577 CD2 HIS A 37 2.899 16.177 1.479 1.00 0.00 C ATOM 578 CE1 HIS A 37 2.645 17.851 2.865 1.00 0.00 C ATOM 579 NE2 HIS A 37 2.482 17.475 1.615 1.00 0.00 N ATOM 0 H HIS A 37 1.966 13.006 4.323 1.00 0.00 H new ATOM 0 HA HIS A 37 2.919 13.405 1.551 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.901 14.413 4.228 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.944 14.396 2.820 1.00 0.00 H new ATOM 0 HD2 HIS A 37 2.889 15.593 0.571 1.00 0.00 H new ATOM 0 HE1 HIS A 37 2.404 18.823 3.269 1.00 0.00 H new ATOM 0 HE2 HIS A 37 2.105 18.057 0.867 1.00 0.00 H new ATOM 588 N THR A 38 3.506 10.953 3.300 1.00 0.00 N ATOM 589 CA THR A 38 4.209 9.706 3.427 1.00 0.00 C ATOM 590 C THR A 38 4.000 8.852 2.175 1.00 0.00 C ATOM 591 O THR A 38 2.877 8.694 1.716 1.00 0.00 O ATOM 592 CB THR A 38 3.729 8.943 4.680 1.00 0.00 C ATOM 593 OG1 THR A 38 4.214 9.599 5.860 1.00 0.00 O ATOM 594 CG2 THR A 38 4.197 7.503 4.660 1.00 0.00 C ATOM 0 H THR A 38 2.577 10.954 3.721 1.00 0.00 H new ATOM 0 HA THR A 38 5.273 9.916 3.535 1.00 0.00 H new ATOM 0 HB THR A 38 2.639 8.942 4.683 1.00 0.00 H new ATOM 0 HG1 THR A 38 3.906 9.114 6.654 1.00 0.00 H new ATOM 0 HG21 THR A 38 3.843 6.993 5.556 1.00 0.00 H new ATOM 0 HG22 THR A 38 3.799 7.003 3.777 1.00 0.00 H new ATOM 0 HG23 THR A 38 5.286 7.475 4.633 1.00 0.00 H new ATOM 602 N PRO A 39 5.088 8.302 1.611 1.00 0.00 N ATOM 603 CA PRO A 39 5.019 7.493 0.390 1.00 0.00 C ATOM 604 C PRO A 39 4.225 6.203 0.588 1.00 0.00 C ATOM 605 O PRO A 39 4.205 5.621 1.683 1.00 0.00 O ATOM 606 CB PRO A 39 6.489 7.177 0.082 1.00 0.00 C ATOM 607 CG PRO A 39 7.193 7.333 1.386 1.00 0.00 C ATOM 608 CD PRO A 39 6.461 8.415 2.122 1.00 0.00 C ATOM 0 HA PRO A 39 4.506 8.020 -0.415 1.00 0.00 H new ATOM 0 HB2 PRO A 39 6.603 6.166 -0.310 1.00 0.00 H new ATOM 0 HB3 PRO A 39 6.891 7.858 -0.669 1.00 0.00 H new ATOM 0 HG2 PRO A 39 7.181 6.400 1.950 1.00 0.00 H new ATOM 0 HG3 PRO A 39 8.239 7.602 1.236 1.00 0.00 H new ATOM 0 HD2 PRO A 39 6.502 8.266 3.201 1.00 0.00 H new ATOM 0 HD3 PRO A 39 6.886 9.398 1.919 1.00 0.00 H new ATOM 616 N LEU A 40 3.570 5.752 -0.473 1.00 0.00 N ATOM 617 CA LEU A 40 2.761 4.542 -0.435 1.00 0.00 C ATOM 618 C LEU A 40 3.611 3.302 -0.195 1.00 0.00 C ATOM 619 O LEU A 40 3.090 2.242 0.147 1.00 0.00 O ATOM 620 CB LEU A 40 1.948 4.377 -1.721 1.00 0.00 C ATOM 621 CG LEU A 40 0.991 5.525 -2.065 1.00 0.00 C ATOM 622 CD1 LEU A 40 0.047 5.112 -3.173 1.00 0.00 C ATOM 623 CD2 LEU A 40 0.211 5.974 -0.842 1.00 0.00 C ATOM 0 H LEU A 40 3.584 6.214 -1.382 1.00 0.00 H new ATOM 0 HA LEU A 40 2.072 4.650 0.403 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.642 4.248 -2.552 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.368 3.457 -1.645 1.00 0.00 H new ATOM 0 HG LEU A 40 1.588 6.369 -2.411 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -0.625 5.938 -3.405 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.621 4.851 -4.062 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.536 4.249 -2.851 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.459 6.789 -1.117 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -0.373 5.138 -0.456 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.904 6.318 -0.074 1.00 0.00 H new ATOM 635 N SER A 41 4.926 3.437 -0.378 1.00 0.00 N ATOM 636 CA SER A 41 5.864 2.335 -0.219 1.00 0.00 C ATOM 637 C SER A 41 5.668 1.632 1.106 1.00 0.00 C ATOM 638 O SER A 41 5.768 0.406 1.195 1.00 0.00 O ATOM 639 CB SER A 41 7.294 2.863 -0.310 1.00 0.00 C ATOM 640 OG SER A 41 7.513 3.904 0.629 1.00 0.00 O ATOM 0 H SER A 41 5.367 4.318 -0.641 1.00 0.00 H new ATOM 0 HA SER A 41 5.681 1.615 -1.017 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.998 2.051 -0.128 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.486 3.231 -1.318 1.00 0.00 H new ATOM 0 HG SER A 41 8.436 4.225 0.553 1.00 0.00 H new ATOM 646 N LYS A 42 5.377 2.413 2.133 1.00 0.00 N ATOM 647 CA LYS A 42 5.200 1.894 3.470 1.00 0.00 C ATOM 648 C LYS A 42 4.113 0.827 3.504 1.00 0.00 C ATOM 649 O LYS A 42 4.344 -0.293 3.956 1.00 0.00 O ATOM 650 CB LYS A 42 4.842 3.034 4.431 1.00 0.00 C ATOM 651 CG LYS A 42 5.704 4.295 4.279 1.00 0.00 C ATOM 652 CD LYS A 42 7.206 4.000 4.286 1.00 0.00 C ATOM 653 CE LYS A 42 7.631 3.256 5.533 1.00 0.00 C ATOM 654 NZ LYS A 42 9.111 3.190 5.668 1.00 0.00 N ATOM 0 H LYS A 42 5.258 3.423 2.059 1.00 0.00 H new ATOM 0 HA LYS A 42 6.138 1.436 3.784 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.797 3.304 4.279 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.932 2.670 5.455 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.443 4.796 3.347 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.472 4.986 5.089 1.00 0.00 H new ATOM 0 HD2 LYS A 42 7.464 3.410 3.406 1.00 0.00 H new ATOM 0 HD3 LYS A 42 7.760 4.936 4.216 1.00 0.00 H new ATOM 0 HE2 LYS A 42 7.209 3.748 6.410 1.00 0.00 H new ATOM 0 HE3 LYS A 42 7.224 2.245 5.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 9.358 2.672 6.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 9.513 2.698 4.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 9.498 4.154 5.718 1.00 0.00 H new ATOM 668 N LEU A 43 2.928 1.159 3.002 1.00 0.00 N ATOM 669 CA LEU A 43 1.829 0.209 2.984 1.00 0.00 C ATOM 670 C LEU A 43 2.007 -0.817 1.887 1.00 0.00 C ATOM 671 O LEU A 43 1.598 -1.963 2.023 1.00 0.00 O ATOM 672 CB LEU A 43 0.456 0.914 2.871 1.00 0.00 C ATOM 673 CG LEU A 43 0.185 1.794 1.625 1.00 0.00 C ATOM 674 CD1 LEU A 43 -0.093 0.954 0.381 1.00 0.00 C ATOM 675 CD2 LEU A 43 -0.985 2.702 1.893 1.00 0.00 C ATOM 0 H LEU A 43 2.708 2.073 2.606 1.00 0.00 H new ATOM 0 HA LEU A 43 1.845 -0.315 3.940 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.317 0.146 2.911 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.329 1.540 3.754 1.00 0.00 H new ATOM 0 HG LEU A 43 1.082 2.383 1.434 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.278 1.612 -0.468 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.769 0.321 0.169 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -0.969 0.329 0.553 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.174 3.320 1.015 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.868 2.102 2.112 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.761 3.342 2.746 1.00 0.00 H new ATOM 687 N MET A 44 2.619 -0.395 0.790 1.00 0.00 N ATOM 688 CA MET A 44 2.809 -1.254 -0.362 1.00 0.00 C ATOM 689 C MET A 44 3.642 -2.476 0.009 1.00 0.00 C ATOM 690 O MET A 44 3.241 -3.614 -0.240 1.00 0.00 O ATOM 691 CB MET A 44 3.464 -0.469 -1.495 1.00 0.00 C ATOM 692 CG MET A 44 3.316 -1.114 -2.858 1.00 0.00 C ATOM 693 SD MET A 44 4.005 -0.106 -4.184 1.00 0.00 S ATOM 694 CE MET A 44 2.905 1.315 -4.132 1.00 0.00 C ATOM 0 H MET A 44 2.994 0.547 0.677 1.00 0.00 H new ATOM 0 HA MET A 44 1.835 -1.606 -0.703 1.00 0.00 H new ATOM 0 HB2 MET A 44 3.031 0.531 -1.529 1.00 0.00 H new ATOM 0 HB3 MET A 44 4.525 -0.349 -1.274 1.00 0.00 H new ATOM 0 HG2 MET A 44 3.811 -2.085 -2.851 1.00 0.00 H new ATOM 0 HG3 MET A 44 2.260 -1.295 -3.057 1.00 0.00 H new ATOM 0 HE1 MET A 44 2.943 1.840 -5.087 1.00 0.00 H new ATOM 0 HE2 MET A 44 1.885 0.979 -3.943 1.00 0.00 H new ATOM 0 HE3 MET A 44 3.219 1.989 -3.335 1.00 0.00 H new ATOM 704 N LYS A 45 4.792 -2.244 0.618 1.00 0.00 N ATOM 705 CA LYS A 45 5.646 -3.332 1.051 1.00 0.00 C ATOM 706 C LYS A 45 5.012 -4.065 2.235 1.00 0.00 C ATOM 707 O LYS A 45 5.065 -5.283 2.320 1.00 0.00 O ATOM 708 CB LYS A 45 7.041 -2.818 1.436 1.00 0.00 C ATOM 709 CG LYS A 45 7.761 -2.060 0.333 1.00 0.00 C ATOM 710 CD LYS A 45 8.280 -3.001 -0.735 1.00 0.00 C ATOM 711 CE LYS A 45 8.895 -2.241 -1.901 1.00 0.00 C ATOM 712 NZ LYS A 45 10.083 -1.449 -1.501 1.00 0.00 N ATOM 0 H LYS A 45 5.154 -1.313 0.823 1.00 0.00 H new ATOM 0 HA LYS A 45 5.755 -4.027 0.219 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.947 -2.167 2.305 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.656 -3.666 1.738 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.082 -1.336 -0.117 1.00 0.00 H new ATOM 0 HG3 LYS A 45 8.591 -1.496 0.759 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.025 -3.668 -0.302 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.464 -3.626 -1.097 1.00 0.00 H new ATOM 0 HE2 LYS A 45 9.179 -2.947 -2.681 1.00 0.00 H new ATOM 0 HE3 LYS A 45 8.147 -1.575 -2.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 10.484 -0.978 -2.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 9.803 -0.733 -0.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 10.797 -2.080 -1.084 1.00 0.00 H new ATOM 726 N ALA A 46 4.366 -3.316 3.133 1.00 0.00 N ATOM 727 CA ALA A 46 3.741 -3.901 4.320 1.00 0.00 C ATOM 728 C ALA A 46 2.662 -4.898 3.932 1.00 0.00 C ATOM 729 O ALA A 46 2.592 -5.998 4.478 1.00 0.00 O ATOM 730 CB ALA A 46 3.156 -2.815 5.208 1.00 0.00 C ATOM 0 H ALA A 46 4.263 -2.304 3.060 1.00 0.00 H new ATOM 0 HA ALA A 46 4.513 -4.431 4.878 1.00 0.00 H new ATOM 0 HB1 ALA A 46 2.696 -3.271 6.085 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.949 -2.138 5.525 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.403 -2.257 4.652 1.00 0.00 H new ATOM 736 N TYR A 47 1.824 -4.513 2.977 1.00 0.00 N ATOM 737 CA TYR A 47 0.736 -5.362 2.498 1.00 0.00 C ATOM 738 C TYR A 47 1.256 -6.698 1.998 1.00 0.00 C ATOM 739 O TYR A 47 0.777 -7.750 2.416 1.00 0.00 O ATOM 740 CB TYR A 47 -0.072 -4.653 1.384 1.00 0.00 C ATOM 741 CG TYR A 47 -1.016 -5.575 0.608 1.00 0.00 C ATOM 742 CD1 TYR A 47 -0.564 -6.300 -0.496 1.00 0.00 C ATOM 743 CD2 TYR A 47 -2.348 -5.720 0.980 1.00 0.00 C ATOM 744 CE1 TYR A 47 -1.407 -7.137 -1.201 1.00 0.00 C ATOM 745 CE2 TYR A 47 -3.200 -6.558 0.277 1.00 0.00 C ATOM 746 CZ TYR A 47 -2.721 -7.264 -0.814 1.00 0.00 C ATOM 747 OH TYR A 47 -3.555 -8.099 -1.518 1.00 0.00 O ATOM 0 H TYR A 47 1.878 -3.606 2.513 1.00 0.00 H new ATOM 0 HA TYR A 47 0.073 -5.549 3.343 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -0.655 -3.848 1.831 1.00 0.00 H new ATOM 0 HB3 TYR A 47 0.624 -4.192 0.683 1.00 0.00 H new ATOM 0 HD1 TYR A 47 0.466 -6.205 -0.805 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.725 -5.171 1.830 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.036 -7.689 -2.052 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.232 -6.660 0.579 1.00 0.00 H new ATOM 0 HH TYR A 47 -4.458 -8.055 -1.139 1.00 0.00 H new ATOM 757 N CYS A 48 2.243 -6.667 1.106 1.00 0.00 N ATOM 758 CA CYS A 48 2.767 -7.898 0.536 1.00 0.00 C ATOM 759 C CYS A 48 3.361 -8.781 1.623 1.00 0.00 C ATOM 760 O CYS A 48 3.219 -9.996 1.601 1.00 0.00 O ATOM 761 CB CYS A 48 3.805 -7.610 -0.562 1.00 0.00 C ATOM 762 SG CYS A 48 5.426 -7.071 0.033 1.00 0.00 S ATOM 0 H CYS A 48 2.689 -5.814 0.768 1.00 0.00 H new ATOM 0 HA CYS A 48 1.937 -8.432 0.074 1.00 0.00 H new ATOM 0 HB2 CYS A 48 3.937 -8.511 -1.161 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.406 -6.843 -1.225 1.00 0.00 H new ATOM 0 HG CYS A 48 5.271 -6.194 0.980 1.00 0.00 H new ATOM 768 N GLU A 49 3.988 -8.161 2.599 1.00 0.00 N ATOM 769 CA GLU A 49 4.605 -8.874 3.689 1.00 0.00 C ATOM 770 C GLU A 49 3.569 -9.570 4.574 1.00 0.00 C ATOM 771 O GLU A 49 3.723 -10.736 4.918 1.00 0.00 O ATOM 772 CB GLU A 49 5.448 -7.909 4.502 1.00 0.00 C ATOM 773 CG GLU A 49 6.635 -7.371 3.734 1.00 0.00 C ATOM 774 CD GLU A 49 7.673 -8.437 3.444 1.00 0.00 C ATOM 775 OE1 GLU A 49 8.238 -8.996 4.404 1.00 0.00 O ATOM 776 OE2 GLU A 49 7.934 -8.718 2.259 1.00 0.00 O ATOM 0 H GLU A 49 4.083 -7.147 2.656 1.00 0.00 H new ATOM 0 HA GLU A 49 5.241 -9.656 3.275 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.825 -7.076 4.828 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.802 -8.413 5.401 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.290 -6.940 2.794 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.097 -6.565 4.304 1.00 0.00 H new ATOM 783 N ARG A 50 2.503 -8.872 4.921 1.00 0.00 N ATOM 784 CA ARG A 50 1.484 -9.442 5.796 1.00 0.00 C ATOM 785 C ARG A 50 0.543 -10.384 5.047 1.00 0.00 C ATOM 786 O ARG A 50 -0.046 -11.283 5.638 1.00 0.00 O ATOM 787 CB ARG A 50 0.701 -8.334 6.526 1.00 0.00 C ATOM 788 CG ARG A 50 0.140 -7.249 5.619 1.00 0.00 C ATOM 789 CD ARG A 50 -0.313 -6.033 6.421 1.00 0.00 C ATOM 790 NE ARG A 50 0.759 -5.519 7.295 1.00 0.00 N ATOM 791 CZ ARG A 50 0.673 -4.407 8.045 1.00 0.00 C ATOM 792 NH1 ARG A 50 -0.432 -3.673 8.035 1.00 0.00 N ATOM 793 NH2 ARG A 50 1.697 -4.044 8.807 1.00 0.00 N ATOM 0 H ARG A 50 2.317 -7.917 4.615 1.00 0.00 H new ATOM 0 HA ARG A 50 2.002 -10.041 6.545 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -0.122 -8.791 7.075 1.00 0.00 H new ATOM 0 HB3 ARG A 50 1.357 -7.870 7.263 1.00 0.00 H new ATOM 0 HG2 ARG A 50 0.899 -6.948 4.897 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -0.701 -7.646 5.051 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -0.633 -5.246 5.738 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -1.179 -6.300 7.027 1.00 0.00 H new ATOM 0 HE ARG A 50 1.631 -6.047 7.333 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -1.224 -3.951 7.455 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -0.490 -2.830 8.607 1.00 0.00 H new ATOM 0 HH21 ARG A 50 2.546 -4.608 8.822 1.00 0.00 H new ATOM 0 HH22 ARG A 50 1.635 -3.201 9.377 1.00 0.00 H new ATOM 807 N GLN A 51 0.395 -10.185 3.740 1.00 0.00 N ATOM 808 CA GLN A 51 -0.496 -11.034 2.945 1.00 0.00 C ATOM 809 C GLN A 51 0.240 -12.202 2.309 1.00 0.00 C ATOM 810 O GLN A 51 -0.374 -13.138 1.804 1.00 0.00 O ATOM 811 CB GLN A 51 -1.225 -10.217 1.880 1.00 0.00 C ATOM 812 CG GLN A 51 -2.186 -9.203 2.463 1.00 0.00 C ATOM 813 CD GLN A 51 -3.077 -9.808 3.527 1.00 0.00 C ATOM 814 OE1 GLN A 51 -4.165 -10.298 3.242 1.00 0.00 O ATOM 815 NE2 GLN A 51 -2.607 -9.786 4.756 1.00 0.00 N ATOM 0 H GLN A 51 0.872 -9.454 3.212 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.234 -11.449 3.632 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.491 -9.700 1.262 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -1.774 -10.893 1.224 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.622 -8.374 2.891 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -2.804 -8.790 1.666 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -1.696 -9.368 4.946 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -3.153 -10.187 5.518 1.00 0.00 H new ATOM 824 N GLY A 52 1.553 -12.156 2.338 1.00 0.00 N ATOM 825 CA GLY A 52 2.343 -13.220 1.750 1.00 0.00 C ATOM 826 C GLY A 52 2.455 -13.089 0.241 1.00 0.00 C ATOM 827 O GLY A 52 2.316 -14.066 -0.494 1.00 0.00 O ATOM 0 H GLY A 52 2.095 -11.401 2.758 1.00 0.00 H new ATOM 0 HA2 GLY A 52 3.341 -13.213 2.188 1.00 0.00 H new ATOM 0 HA3 GLY A 52 1.894 -14.182 1.997 1.00 0.00 H new ATOM 831 N LEU A 53 2.697 -11.880 -0.220 1.00 0.00 N ATOM 832 CA LEU A 53 2.841 -11.601 -1.636 1.00 0.00 C ATOM 833 C LEU A 53 4.215 -11.008 -1.917 1.00 0.00 C ATOM 834 O LEU A 53 4.879 -10.498 -1.020 1.00 0.00 O ATOM 835 CB LEU A 53 1.761 -10.617 -2.125 1.00 0.00 C ATOM 836 CG LEU A 53 0.389 -11.200 -2.522 1.00 0.00 C ATOM 837 CD1 LEU A 53 0.537 -12.374 -3.469 1.00 0.00 C ATOM 838 CD2 LEU A 53 -0.431 -11.579 -1.308 1.00 0.00 C ATOM 0 H LEU A 53 2.800 -11.060 0.377 1.00 0.00 H new ATOM 0 HA LEU A 53 2.726 -12.544 -2.171 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.598 -9.880 -1.339 1.00 0.00 H new ATOM 0 HB3 LEU A 53 2.160 -10.081 -2.986 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.151 -10.414 -3.050 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -0.449 -12.760 -3.727 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.048 -12.048 -4.375 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.119 -13.160 -2.987 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -1.390 -11.986 -1.629 1.00 0.00 H new ATOM 0 HD22 LEU A 53 0.105 -12.329 -0.727 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -0.599 -10.695 -0.692 1.00 0.00 H new ATOM 850 N SER A 54 4.644 -11.079 -3.159 1.00 0.00 N ATOM 851 CA SER A 54 5.909 -10.513 -3.569 1.00 0.00 C ATOM 852 C SER A 54 5.700 -9.290 -4.446 1.00 0.00 C ATOM 853 O SER A 54 4.889 -9.309 -5.364 1.00 0.00 O ATOM 854 CB SER A 54 6.714 -11.550 -4.313 1.00 0.00 C ATOM 855 OG SER A 54 7.375 -12.427 -3.417 1.00 0.00 O ATOM 0 H SER A 54 4.125 -11.531 -3.912 1.00 0.00 H new ATOM 0 HA SER A 54 6.453 -10.202 -2.677 1.00 0.00 H new ATOM 0 HB2 SER A 54 6.057 -12.123 -4.968 1.00 0.00 H new ATOM 0 HB3 SER A 54 7.448 -11.056 -4.950 1.00 0.00 H new ATOM 0 HG SER A 54 7.887 -13.089 -3.926 1.00 0.00 H new ATOM 861 N MET A 55 6.463 -8.237 -4.181 1.00 0.00 N ATOM 862 CA MET A 55 6.340 -6.962 -4.903 1.00 0.00 C ATOM 863 C MET A 55 6.542 -7.120 -6.422 1.00 0.00 C ATOM 864 O MET A 55 6.016 -6.343 -7.205 1.00 0.00 O ATOM 865 CB MET A 55 7.341 -5.943 -4.338 1.00 0.00 C ATOM 866 CG MET A 55 7.188 -5.700 -2.849 1.00 0.00 C ATOM 867 SD MET A 55 5.643 -4.866 -2.437 1.00 0.00 S ATOM 868 CE MET A 55 5.853 -3.320 -3.305 1.00 0.00 C ATOM 0 H MET A 55 7.186 -8.235 -3.462 1.00 0.00 H new ATOM 0 HA MET A 55 5.322 -6.602 -4.754 1.00 0.00 H new ATOM 0 HB2 MET A 55 8.354 -6.293 -4.538 1.00 0.00 H new ATOM 0 HB3 MET A 55 7.220 -4.997 -4.866 1.00 0.00 H new ATOM 0 HG2 MET A 55 7.233 -6.653 -2.323 1.00 0.00 H new ATOM 0 HG3 MET A 55 8.026 -5.100 -2.495 1.00 0.00 H new ATOM 0 HE1 MET A 55 5.678 -2.491 -2.619 1.00 0.00 H new ATOM 0 HE2 MET A 55 6.868 -3.258 -3.698 1.00 0.00 H new ATOM 0 HE3 MET A 55 5.141 -3.266 -4.129 1.00 0.00 H new ATOM 878 N ARG A 56 7.315 -8.122 -6.840 1.00 0.00 N ATOM 879 CA ARG A 56 7.563 -8.352 -8.274 1.00 0.00 C ATOM 880 C ARG A 56 6.456 -9.196 -8.904 1.00 0.00 C ATOM 881 O ARG A 56 6.226 -9.148 -10.108 1.00 0.00 O ATOM 882 CB ARG A 56 8.925 -9.021 -8.517 1.00 0.00 C ATOM 883 CG ARG A 56 10.101 -8.277 -7.915 1.00 0.00 C ATOM 884 CD ARG A 56 10.392 -8.755 -6.503 1.00 0.00 C ATOM 885 NE ARG A 56 11.050 -10.065 -6.489 1.00 0.00 N ATOM 886 CZ ARG A 56 11.654 -10.587 -5.418 1.00 0.00 C ATOM 887 NH1 ARG A 56 11.666 -9.921 -4.269 1.00 0.00 N ATOM 888 NH2 ARG A 56 12.244 -11.772 -5.494 1.00 0.00 N ATOM 0 H ARG A 56 7.779 -8.784 -6.218 1.00 0.00 H new ATOM 0 HA ARG A 56 7.571 -7.371 -8.749 1.00 0.00 H new ATOM 0 HB2 ARG A 56 8.900 -10.030 -8.106 1.00 0.00 H new ATOM 0 HB3 ARG A 56 9.083 -9.118 -9.591 1.00 0.00 H new ATOM 0 HG2 ARG A 56 10.983 -8.421 -8.539 1.00 0.00 H new ATOM 0 HG3 ARG A 56 9.890 -7.208 -7.903 1.00 0.00 H new ATOM 0 HD2 ARG A 56 11.025 -8.026 -5.997 1.00 0.00 H new ATOM 0 HD3 ARG A 56 9.460 -8.812 -5.941 1.00 0.00 H new ATOM 0 HE ARG A 56 11.046 -10.612 -7.350 1.00 0.00 H new ATOM 0 HH11 ARG A 56 11.213 -9.009 -4.203 1.00 0.00 H new ATOM 0 HH12 ARG A 56 12.128 -10.321 -3.452 1.00 0.00 H new ATOM 0 HH21 ARG A 56 12.238 -12.289 -6.373 1.00 0.00 H new ATOM 0 HH22 ARG A 56 12.704 -12.166 -4.673 1.00 0.00 H new ATOM 902 N GLN A 57 5.779 -9.973 -8.080 1.00 0.00 N ATOM 903 CA GLN A 57 4.705 -10.852 -8.541 1.00 0.00 C ATOM 904 C GLN A 57 3.379 -10.129 -8.481 1.00 0.00 C ATOM 905 O GLN A 57 2.384 -10.570 -9.058 1.00 0.00 O ATOM 906 CB GLN A 57 4.651 -12.124 -7.678 1.00 0.00 C ATOM 907 CG GLN A 57 5.652 -13.188 -8.075 1.00 0.00 C ATOM 908 CD GLN A 57 6.974 -13.026 -7.384 1.00 0.00 C ATOM 909 OE1 GLN A 57 7.215 -13.602 -6.333 1.00 0.00 O ATOM 910 NE2 GLN A 57 7.832 -12.231 -7.960 1.00 0.00 N ATOM 0 H GLN A 57 5.952 -10.018 -7.076 1.00 0.00 H new ATOM 0 HA GLN A 57 4.906 -11.137 -9.574 1.00 0.00 H new ATOM 0 HB2 GLN A 57 4.823 -11.850 -6.637 1.00 0.00 H new ATOM 0 HB3 GLN A 57 3.648 -12.546 -7.735 1.00 0.00 H new ATOM 0 HG2 GLN A 57 5.243 -14.171 -7.842 1.00 0.00 H new ATOM 0 HG3 GLN A 57 5.804 -13.154 -9.154 1.00 0.00 H new ATOM 0 HE21 GLN A 57 7.591 -11.770 -8.837 1.00 0.00 H new ATOM 0 HE22 GLN A 57 8.745 -12.070 -7.533 1.00 0.00 H new ATOM 919 N ILE A 58 3.352 -9.009 -7.789 1.00 0.00 N ATOM 920 CA ILE A 58 2.133 -8.242 -7.645 1.00 0.00 C ATOM 921 C ILE A 58 2.312 -6.841 -8.203 1.00 0.00 C ATOM 922 O ILE A 58 3.416 -6.435 -8.543 1.00 0.00 O ATOM 923 CB ILE A 58 1.686 -8.148 -6.167 1.00 0.00 C ATOM 924 CG1 ILE A 58 2.587 -7.186 -5.382 1.00 0.00 C ATOM 925 CG2 ILE A 58 1.714 -9.527 -5.536 1.00 0.00 C ATOM 926 CD1 ILE A 58 2.149 -6.971 -3.948 1.00 0.00 C ATOM 0 H ILE A 58 4.163 -8.609 -7.316 1.00 0.00 H new ATOM 0 HA ILE A 58 1.360 -8.765 -8.208 1.00 0.00 H new ATOM 0 HB ILE A 58 0.669 -7.758 -6.136 1.00 0.00 H new ATOM 0 HG12 ILE A 58 3.606 -7.572 -5.387 1.00 0.00 H new ATOM 0 HG13 ILE A 58 2.608 -6.224 -5.894 1.00 0.00 H new ATOM 0 HG21 ILE A 58 1.399 -9.457 -4.495 1.00 0.00 H new ATOM 0 HG22 ILE A 58 1.037 -10.188 -6.077 1.00 0.00 H new ATOM 0 HG23 ILE A 58 2.727 -9.928 -5.582 1.00 0.00 H new ATOM 0 HD11 ILE A 58 2.834 -6.279 -3.458 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.142 -6.555 -3.934 1.00 0.00 H new ATOM 0 HD13 ILE A 58 2.155 -7.924 -3.419 1.00 0.00 H new ATOM 938 N ARG A 59 1.226 -6.111 -8.320 1.00 0.00 N ATOM 939 CA ARG A 59 1.273 -4.755 -8.815 1.00 0.00 C ATOM 940 C ARG A 59 0.160 -3.941 -8.195 1.00 0.00 C ATOM 941 O ARG A 59 -0.974 -4.411 -8.071 1.00 0.00 O ATOM 942 CB ARG A 59 1.147 -4.737 -10.339 1.00 0.00 C ATOM 943 CG ARG A 59 1.305 -3.361 -10.968 1.00 0.00 C ATOM 944 CD ARG A 59 2.701 -2.796 -10.743 1.00 0.00 C ATOM 945 NE ARG A 59 3.746 -3.669 -11.289 1.00 0.00 N ATOM 946 CZ ARG A 59 4.855 -3.231 -11.900 1.00 0.00 C ATOM 947 NH1 ARG A 59 5.079 -1.927 -12.022 1.00 0.00 N ATOM 948 NH2 ARG A 59 5.738 -4.099 -12.376 1.00 0.00 N ATOM 0 H ARG A 59 0.291 -6.438 -8.076 1.00 0.00 H new ATOM 0 HA ARG A 59 2.232 -4.317 -8.540 1.00 0.00 H new ATOM 0 HB2 ARG A 59 1.899 -5.404 -10.761 1.00 0.00 H new ATOM 0 HB3 ARG A 59 0.172 -5.139 -10.615 1.00 0.00 H new ATOM 0 HG2 ARG A 59 1.106 -3.425 -12.038 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.565 -2.681 -10.546 1.00 0.00 H new ATOM 0 HD2 ARG A 59 2.772 -1.812 -11.207 1.00 0.00 H new ATOM 0 HD3 ARG A 59 2.867 -2.657 -9.675 1.00 0.00 H new ATOM 0 HE ARG A 59 3.620 -4.677 -11.197 1.00 0.00 H new ATOM 0 HH11 ARG A 59 4.406 -1.257 -11.650 1.00 0.00 H new ATOM 0 HH12 ARG A 59 5.924 -1.596 -12.488 1.00 0.00 H new ATOM 0 HH21 ARG A 59 5.573 -5.101 -12.277 1.00 0.00 H new ATOM 0 HH22 ARG A 59 6.582 -3.765 -12.841 1.00 0.00 H new ATOM 962 N PHE A 60 0.482 -2.732 -7.785 1.00 0.00 N ATOM 963 CA PHE A 60 -0.491 -1.837 -7.200 1.00 0.00 C ATOM 964 C PHE A 60 -1.059 -0.899 -8.266 1.00 0.00 C ATOM 965 O PHE A 60 -0.323 -0.359 -9.101 1.00 0.00 O ATOM 966 CB PHE A 60 0.143 -1.025 -6.064 1.00 0.00 C ATOM 967 CG PHE A 60 0.210 -1.746 -4.739 1.00 0.00 C ATOM 968 CD1 PHE A 60 0.797 -2.998 -4.636 1.00 0.00 C ATOM 969 CD2 PHE A 60 -0.312 -1.160 -3.595 1.00 0.00 C ATOM 970 CE1 PHE A 60 0.856 -3.650 -3.418 1.00 0.00 C ATOM 971 CE2 PHE A 60 -0.254 -1.807 -2.380 1.00 0.00 C ATOM 972 CZ PHE A 60 0.328 -3.052 -2.288 1.00 0.00 C ATOM 0 H PHE A 60 1.423 -2.344 -7.848 1.00 0.00 H new ATOM 0 HA PHE A 60 -1.305 -2.434 -6.789 1.00 0.00 H new ATOM 0 HB2 PHE A 60 1.153 -0.739 -6.359 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -0.424 -0.103 -5.933 1.00 0.00 H new ATOM 0 HD1 PHE A 60 1.212 -3.468 -5.515 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -0.770 -0.184 -3.658 1.00 0.00 H new ATOM 0 HE1 PHE A 60 1.314 -4.626 -3.349 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -0.665 -1.337 -1.499 1.00 0.00 H new ATOM 0 HZ PHE A 60 0.372 -3.560 -1.336 1.00 0.00 H new ATOM 982 N ARG A 61 -2.357 -0.715 -8.247 1.00 0.00 N ATOM 983 CA ARG A 61 -3.025 0.158 -9.201 1.00 0.00 C ATOM 984 C ARG A 61 -4.118 0.977 -8.517 1.00 0.00 C ATOM 985 O ARG A 61 -4.810 0.492 -7.621 1.00 0.00 O ATOM 986 CB ARG A 61 -3.607 -0.668 -10.362 1.00 0.00 C ATOM 987 CG ARG A 61 -4.479 0.129 -11.325 1.00 0.00 C ATOM 988 CD ARG A 61 -5.010 -0.738 -12.455 1.00 0.00 C ATOM 989 NE ARG A 61 -3.966 -1.105 -13.423 1.00 0.00 N ATOM 990 CZ ARG A 61 -3.985 -2.226 -14.162 1.00 0.00 C ATOM 991 NH1 ARG A 61 -4.963 -3.116 -14.006 1.00 0.00 N ATOM 992 NH2 ARG A 61 -3.032 -2.447 -15.066 1.00 0.00 N ATOM 0 H ARG A 61 -2.983 -1.160 -7.576 1.00 0.00 H new ATOM 0 HA ARG A 61 -2.290 0.854 -9.605 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -2.785 -1.116 -10.921 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -4.196 -1.487 -9.950 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.315 0.568 -10.780 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -3.901 0.954 -11.741 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -5.448 -1.644 -12.038 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.809 -0.206 -12.972 1.00 0.00 H new ATOM 0 HE ARG A 61 -3.178 -0.468 -13.541 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -5.702 -2.948 -13.323 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -4.974 -3.966 -14.569 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -2.286 -1.764 -15.198 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -3.048 -3.299 -15.626 1.00 0.00 H new ATOM 1006 N PHE A 62 -4.258 2.226 -8.929 1.00 0.00 N ATOM 1007 CA PHE A 62 -5.254 3.121 -8.367 1.00 0.00 C ATOM 1008 C PHE A 62 -5.630 4.174 -9.398 1.00 0.00 C ATOM 1009 O PHE A 62 -4.787 4.611 -10.170 1.00 0.00 O ATOM 1010 CB PHE A 62 -4.700 3.796 -7.102 1.00 0.00 C ATOM 1011 CG PHE A 62 -5.686 4.691 -6.397 1.00 0.00 C ATOM 1012 CD1 PHE A 62 -6.568 4.173 -5.469 1.00 0.00 C ATOM 1013 CD2 PHE A 62 -5.726 6.051 -6.663 1.00 0.00 C ATOM 1014 CE1 PHE A 62 -7.469 4.988 -4.818 1.00 0.00 C ATOM 1015 CE2 PHE A 62 -6.627 6.874 -6.017 1.00 0.00 C ATOM 1016 CZ PHE A 62 -7.500 6.342 -5.093 1.00 0.00 C ATOM 0 H PHE A 62 -3.686 2.647 -9.661 1.00 0.00 H new ATOM 0 HA PHE A 62 -6.142 2.549 -8.098 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -4.367 3.024 -6.408 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -3.822 4.383 -7.372 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -6.552 3.115 -5.251 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -5.043 6.473 -7.386 1.00 0.00 H new ATOM 0 HE1 PHE A 62 -8.151 4.568 -4.093 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -6.647 7.932 -6.235 1.00 0.00 H new ATOM 0 HZ PHE A 62 -8.207 6.982 -4.585 1.00 0.00 H new ATOM 1026 N ASP A 63 -6.910 4.559 -9.430 1.00 0.00 N ATOM 1027 CA ASP A 63 -7.412 5.605 -10.355 1.00 0.00 C ATOM 1028 C ASP A 63 -7.281 5.151 -11.803 1.00 0.00 C ATOM 1029 O ASP A 63 -7.235 5.962 -12.728 1.00 0.00 O ATOM 1030 CB ASP A 63 -6.617 6.902 -10.158 1.00 0.00 C ATOM 1031 CG ASP A 63 -7.388 8.156 -10.546 1.00 0.00 C ATOM 1032 OD1 ASP A 63 -8.069 8.734 -9.674 1.00 0.00 O ATOM 1033 OD2 ASP A 63 -7.290 8.591 -11.717 1.00 0.00 O ATOM 0 H ASP A 63 -7.630 4.164 -8.825 1.00 0.00 H new ATOM 0 HA ASP A 63 -8.465 5.781 -10.133 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -6.317 6.979 -9.113 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -5.703 6.851 -10.749 1.00 0.00 H new ATOM 1038 N GLY A 64 -7.240 3.850 -12.008 1.00 0.00 N ATOM 1039 CA GLY A 64 -7.102 3.325 -13.342 1.00 0.00 C ATOM 1040 C GLY A 64 -5.660 3.320 -13.818 1.00 0.00 C ATOM 1041 O GLY A 64 -5.362 2.835 -14.909 1.00 0.00 O ATOM 0 H GLY A 64 -7.300 3.146 -11.272 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -7.495 2.309 -13.372 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.706 3.920 -14.027 1.00 0.00 H new ATOM 1045 N GLN A 65 -4.746 3.839 -12.999 1.00 0.00 N ATOM 1046 CA GLN A 65 -3.339 3.882 -13.377 1.00 0.00 C ATOM 1047 C GLN A 65 -2.501 3.062 -12.400 1.00 0.00 C ATOM 1048 O GLN A 65 -2.853 2.937 -11.227 1.00 0.00 O ATOM 1049 CB GLN A 65 -2.819 5.330 -13.429 1.00 0.00 C ATOM 1050 CG GLN A 65 -2.963 6.082 -12.119 1.00 0.00 C ATOM 1051 CD GLN A 65 -2.061 7.297 -12.026 1.00 0.00 C ATOM 1052 OE1 GLN A 65 -1.728 7.928 -13.032 1.00 0.00 O ATOM 1053 NE2 GLN A 65 -1.649 7.621 -10.820 1.00 0.00 N ATOM 0 H GLN A 65 -4.953 4.231 -12.080 1.00 0.00 H new ATOM 0 HA GLN A 65 -3.249 3.451 -14.374 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -1.768 5.318 -13.716 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -3.356 5.871 -14.208 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -4.000 6.397 -12.000 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -2.739 5.407 -11.293 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.948 7.072 -10.014 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -1.030 8.421 -10.690 1.00 0.00 H new ATOM 1062 N PRO A 66 -1.397 2.471 -12.864 1.00 0.00 N ATOM 1063 CA PRO A 66 -0.512 1.714 -11.998 1.00 0.00 C ATOM 1064 C PRO A 66 0.347 2.656 -11.151 1.00 0.00 C ATOM 1065 O PRO A 66 0.833 3.684 -11.639 1.00 0.00 O ATOM 1066 CB PRO A 66 0.348 0.913 -12.976 1.00 0.00 C ATOM 1067 CG PRO A 66 0.377 1.733 -14.223 1.00 0.00 C ATOM 1068 CD PRO A 66 -0.923 2.497 -14.267 1.00 0.00 C ATOM 0 HA PRO A 66 -1.045 1.079 -11.290 1.00 0.00 H new ATOM 0 HB2 PRO A 66 1.352 0.757 -12.582 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -0.079 -0.073 -13.161 1.00 0.00 H new ATOM 0 HG2 PRO A 66 1.227 2.415 -14.218 1.00 0.00 H new ATOM 0 HG3 PRO A 66 0.483 1.097 -15.102 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -0.775 3.518 -14.620 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -1.640 2.027 -14.940 1.00 0.00 H new ATOM 1076 N ILE A 67 0.549 2.318 -9.894 1.00 0.00 N ATOM 1077 CA ILE A 67 1.298 3.189 -8.999 1.00 0.00 C ATOM 1078 C ILE A 67 2.611 2.555 -8.576 1.00 0.00 C ATOM 1079 O ILE A 67 2.803 1.339 -8.682 1.00 0.00 O ATOM 1080 CB ILE A 67 0.478 3.592 -7.752 1.00 0.00 C ATOM 1081 CG1 ILE A 67 -0.073 2.353 -7.039 1.00 0.00 C ATOM 1082 CG2 ILE A 67 -0.650 4.545 -8.142 1.00 0.00 C ATOM 1083 CD1 ILE A 67 -0.909 2.665 -5.817 1.00 0.00 C ATOM 0 H ILE A 67 0.210 1.455 -9.468 1.00 0.00 H new ATOM 0 HA ILE A 67 1.514 4.096 -9.564 1.00 0.00 H new ATOM 0 HB ILE A 67 1.139 4.111 -7.057 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -0.677 1.780 -7.743 1.00 0.00 H new ATOM 0 HG13 ILE A 67 0.761 1.716 -6.743 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -1.218 4.819 -7.253 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -0.228 5.442 -8.594 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -1.310 4.054 -8.857 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -1.261 1.735 -5.370 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -0.304 3.210 -5.092 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -1.764 3.275 -6.107 1.00 0.00 H new ATOM 1095 N ASN A 68 3.517 3.380 -8.110 1.00 0.00 N ATOM 1096 CA ASN A 68 4.838 2.946 -7.682 1.00 0.00 C ATOM 1097 C ASN A 68 5.058 3.285 -6.234 1.00 0.00 C ATOM 1098 O ASN A 68 4.456 4.204 -5.716 1.00 0.00 O ATOM 1099 CB ASN A 68 5.941 3.598 -8.533 1.00 0.00 C ATOM 1100 CG ASN A 68 5.667 5.054 -8.922 1.00 0.00 C ATOM 1101 OD1 ASN A 68 4.987 5.798 -8.069 1.00 0.00 O flip ATOM 1102 ND2 ASN A 68 6.082 5.506 -9.986 1.00 0.00 N flip ATOM 0 H ASN A 68 3.363 4.384 -8.014 1.00 0.00 H new ATOM 0 HA ASN A 68 4.889 1.865 -7.814 1.00 0.00 H new ATOM 0 HB2 ASN A 68 6.881 3.553 -7.983 1.00 0.00 H new ATOM 0 HB3 ASN A 68 6.075 3.012 -9.442 1.00 0.00 H new ATOM 0 HD21 ASN A 68 6.605 4.907 -10.625 1.00 0.00 H new ATOM 0 HD22 ASN A 68 5.904 6.480 -10.230 1.00 0.00 H new ATOM 1109 N GLU A 69 5.965 2.578 -5.584 1.00 0.00 N ATOM 1110 CA GLU A 69 6.235 2.803 -4.165 1.00 0.00 C ATOM 1111 C GLU A 69 6.774 4.217 -3.901 1.00 0.00 C ATOM 1112 O GLU A 69 6.868 4.654 -2.759 1.00 0.00 O ATOM 1113 CB GLU A 69 7.228 1.763 -3.636 1.00 0.00 C ATOM 1114 CG GLU A 69 8.646 1.935 -4.156 1.00 0.00 C ATOM 1115 CD GLU A 69 9.647 1.141 -3.350 1.00 0.00 C ATOM 1116 OE1 GLU A 69 10.094 1.637 -2.294 1.00 0.00 O ATOM 1117 OE2 GLU A 69 9.980 0.015 -3.754 1.00 0.00 O ATOM 0 H GLU A 69 6.529 1.843 -6.010 1.00 0.00 H new ATOM 0 HA GLU A 69 5.287 2.701 -3.637 1.00 0.00 H new ATOM 0 HB2 GLU A 69 7.244 1.813 -2.547 1.00 0.00 H new ATOM 0 HB3 GLU A 69 6.873 0.768 -3.904 1.00 0.00 H new ATOM 0 HG2 GLU A 69 8.690 1.621 -5.199 1.00 0.00 H new ATOM 0 HG3 GLU A 69 8.916 2.991 -4.130 1.00 0.00 H new ATOM 1124 N THR A 70 7.104 4.939 -4.957 1.00 0.00 N ATOM 1125 CA THR A 70 7.664 6.258 -4.808 1.00 0.00 C ATOM 1126 C THR A 70 6.604 7.356 -4.998 1.00 0.00 C ATOM 1127 O THR A 70 6.935 8.545 -5.029 1.00 0.00 O ATOM 1128 CB THR A 70 8.850 6.483 -5.783 1.00 0.00 C ATOM 1129 OG1 THR A 70 9.461 7.760 -5.548 1.00 0.00 O ATOM 1130 CG2 THR A 70 8.391 6.404 -7.227 1.00 0.00 C ATOM 0 H THR A 70 6.992 4.630 -5.922 1.00 0.00 H new ATOM 0 HA THR A 70 8.039 6.326 -3.787 1.00 0.00 H new ATOM 0 HB THR A 70 9.580 5.694 -5.601 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.768 8.451 -5.505 1.00 0.00 H new ATOM 0 HG21 THR A 70 9.242 6.565 -7.889 1.00 0.00 H new ATOM 0 HG22 THR A 70 7.963 5.420 -7.419 1.00 0.00 H new ATOM 0 HG23 THR A 70 7.638 7.170 -7.412 1.00 0.00 H new ATOM 1138 N ASP A 71 5.330 6.981 -5.109 1.00 0.00 N ATOM 1139 CA ASP A 71 4.280 7.987 -5.269 1.00 0.00 C ATOM 1140 C ASP A 71 3.715 8.369 -3.905 1.00 0.00 C ATOM 1141 O ASP A 71 3.846 7.616 -2.926 1.00 0.00 O ATOM 1142 CB ASP A 71 3.156 7.506 -6.223 1.00 0.00 C ATOM 1143 CG ASP A 71 2.056 6.733 -5.547 1.00 0.00 C ATOM 1144 OD1 ASP A 71 1.107 7.367 -5.058 1.00 0.00 O ATOM 1145 OD2 ASP A 71 2.129 5.492 -5.539 1.00 0.00 O ATOM 0 H ASP A 71 5.005 6.014 -5.092 1.00 0.00 H new ATOM 0 HA ASP A 71 4.726 8.869 -5.728 1.00 0.00 H new ATOM 0 HB2 ASP A 71 2.722 8.374 -6.720 1.00 0.00 H new ATOM 0 HB3 ASP A 71 3.598 6.882 -7.000 1.00 0.00 H new ATOM 1150 N THR A 72 3.135 9.550 -3.819 1.00 0.00 N ATOM 1151 CA THR A 72 2.585 10.033 -2.574 1.00 0.00 C ATOM 1152 C THR A 72 1.071 10.210 -2.682 1.00 0.00 C ATOM 1153 O THR A 72 0.560 10.592 -3.738 1.00 0.00 O ATOM 1154 CB THR A 72 3.229 11.378 -2.172 1.00 0.00 C ATOM 1155 OG1 THR A 72 2.975 12.361 -3.188 1.00 0.00 O ATOM 1156 CG2 THR A 72 4.732 11.224 -1.987 1.00 0.00 C ATOM 0 H THR A 72 3.034 10.194 -4.603 1.00 0.00 H new ATOM 0 HA THR A 72 2.805 9.290 -1.808 1.00 0.00 H new ATOM 0 HB THR A 72 2.790 11.699 -1.228 1.00 0.00 H new ATOM 0 HG1 THR A 72 3.384 13.213 -2.928 1.00 0.00 H new ATOM 0 HG21 THR A 72 5.164 12.184 -1.704 1.00 0.00 H new ATOM 0 HG22 THR A 72 4.929 10.492 -1.203 1.00 0.00 H new ATOM 0 HG23 THR A 72 5.181 10.885 -2.921 1.00 0.00 H new ATOM 1164 N PRO A 73 0.332 9.978 -1.572 1.00 0.00 N ATOM 1165 CA PRO A 73 -1.136 10.092 -1.553 1.00 0.00 C ATOM 1166 C PRO A 73 -1.611 11.522 -1.828 1.00 0.00 C ATOM 1167 O PRO A 73 -2.790 11.767 -2.084 1.00 0.00 O ATOM 1168 CB PRO A 73 -1.514 9.671 -0.127 1.00 0.00 C ATOM 1169 CG PRO A 73 -0.278 9.884 0.672 1.00 0.00 C ATOM 1170 CD PRO A 73 0.864 9.584 -0.255 1.00 0.00 C ATOM 0 HA PRO A 73 -1.599 9.481 -2.328 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -2.341 10.269 0.256 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -1.832 8.629 -0.093 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -0.223 10.908 1.042 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -0.257 9.229 1.543 1.00 0.00 H new ATOM 0 HD2 PRO A 73 1.757 10.152 0.007 1.00 0.00 H new ATOM 0 HD3 PRO A 73 1.139 8.530 -0.229 1.00 0.00 H new ATOM 1178 N ALA A 74 -0.693 12.465 -1.776 1.00 0.00 N ATOM 1179 CA ALA A 74 -1.013 13.856 -2.033 1.00 0.00 C ATOM 1180 C ALA A 74 -0.907 14.164 -3.519 1.00 0.00 C ATOM 1181 O ALA A 74 -1.551 15.079 -4.030 1.00 0.00 O ATOM 1182 CB ALA A 74 -0.085 14.762 -1.238 1.00 0.00 C ATOM 0 H ALA A 74 0.288 12.292 -1.556 1.00 0.00 H new ATOM 0 HA ALA A 74 -2.040 14.040 -1.717 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -0.334 15.804 -1.439 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -0.202 14.559 -0.174 1.00 0.00 H new ATOM 0 HB3 ALA A 74 0.948 14.573 -1.532 1.00 0.00 H new ATOM 1188 N GLN A 75 -0.110 13.376 -4.217 1.00 0.00 N ATOM 1189 CA GLN A 75 0.127 13.577 -5.634 1.00 0.00 C ATOM 1190 C GLN A 75 -1.095 13.184 -6.448 1.00 0.00 C ATOM 1191 O GLN A 75 -1.632 13.976 -7.220 1.00 0.00 O ATOM 1192 CB GLN A 75 1.308 12.724 -6.063 1.00 0.00 C ATOM 1193 CG GLN A 75 1.869 13.064 -7.422 1.00 0.00 C ATOM 1194 CD GLN A 75 2.983 12.123 -7.818 1.00 0.00 C ATOM 1195 OE1 GLN A 75 2.747 11.102 -8.463 1.00 0.00 O ATOM 1196 NE2 GLN A 75 4.193 12.446 -7.413 1.00 0.00 N ATOM 0 H GLN A 75 0.390 12.581 -3.819 1.00 0.00 H new ATOM 0 HA GLN A 75 0.336 14.632 -5.809 1.00 0.00 H new ATOM 0 HB2 GLN A 75 2.101 12.825 -5.322 1.00 0.00 H new ATOM 0 HB3 GLN A 75 1.003 11.678 -6.062 1.00 0.00 H new ATOM 0 HG2 GLN A 75 1.073 13.019 -8.166 1.00 0.00 H new ATOM 0 HG3 GLN A 75 2.243 14.088 -7.416 1.00 0.00 H new ATOM 0 HE21 GLN A 75 4.341 13.303 -6.880 1.00 0.00 H new ATOM 0 HE22 GLN A 75 4.983 11.839 -7.632 1.00 0.00 H new ATOM 1205 N LEU A 76 -1.543 11.957 -6.262 1.00 0.00 N ATOM 1206 CA LEU A 76 -2.681 11.438 -7.016 1.00 0.00 C ATOM 1207 C LEU A 76 -4.016 11.738 -6.320 1.00 0.00 C ATOM 1208 O LEU A 76 -5.064 11.205 -6.699 1.00 0.00 O ATOM 1209 CB LEU A 76 -2.522 9.922 -7.288 1.00 0.00 C ATOM 1210 CG LEU A 76 -2.826 8.950 -6.130 1.00 0.00 C ATOM 1211 CD1 LEU A 76 -2.596 7.520 -6.578 1.00 0.00 C ATOM 1212 CD2 LEU A 76 -1.980 9.253 -4.905 1.00 0.00 C ATOM 0 H LEU A 76 -1.140 11.297 -5.597 1.00 0.00 H new ATOM 0 HA LEU A 76 -2.696 11.955 -7.975 1.00 0.00 H new ATOM 0 HB2 LEU A 76 -3.171 9.661 -8.124 1.00 0.00 H new ATOM 0 HB3 LEU A 76 -1.497 9.745 -7.614 1.00 0.00 H new ATOM 0 HG LEU A 76 -3.872 9.081 -5.853 1.00 0.00 H new ATOM 0 HD11 LEU A 76 -2.813 6.841 -5.753 1.00 0.00 H new ATOM 0 HD12 LEU A 76 -3.252 7.292 -7.418 1.00 0.00 H new ATOM 0 HD13 LEU A 76 -1.557 7.397 -6.885 1.00 0.00 H new ATOM 0 HD21 LEU A 76 -2.223 8.547 -4.111 1.00 0.00 H new ATOM 0 HD22 LEU A 76 -0.924 9.162 -5.160 1.00 0.00 H new ATOM 0 HD23 LEU A 76 -2.185 10.268 -4.563 1.00 0.00 H new ATOM 1224 N GLU A 77 -3.973 12.619 -5.312 1.00 0.00 N ATOM 1225 CA GLU A 77 -5.160 13.015 -4.540 1.00 0.00 C ATOM 1226 C GLU A 77 -5.896 11.803 -3.983 1.00 0.00 C ATOM 1227 O GLU A 77 -7.038 11.523 -4.343 1.00 0.00 O ATOM 1228 CB GLU A 77 -6.111 13.886 -5.368 1.00 0.00 C ATOM 1229 CG GLU A 77 -5.503 15.196 -5.834 1.00 0.00 C ATOM 1230 CD GLU A 77 -6.524 16.107 -6.473 1.00 0.00 C ATOM 1231 OE1 GLU A 77 -6.809 15.941 -7.674 1.00 0.00 O ATOM 1232 OE2 GLU A 77 -7.048 16.997 -5.777 1.00 0.00 O ATOM 0 H GLU A 77 -3.114 13.078 -5.008 1.00 0.00 H new ATOM 0 HA GLU A 77 -4.804 13.611 -3.700 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -6.439 13.320 -6.240 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -7.000 14.101 -4.774 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -5.047 15.705 -4.985 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -4.706 14.990 -6.548 1.00 0.00 H new ATOM 1239 N MET A 78 -5.226 11.070 -3.126 1.00 0.00 N ATOM 1240 CA MET A 78 -5.797 9.893 -2.507 1.00 0.00 C ATOM 1241 C MET A 78 -6.637 10.300 -1.317 1.00 0.00 C ATOM 1242 O MET A 78 -6.199 11.081 -0.477 1.00 0.00 O ATOM 1243 CB MET A 78 -4.683 8.960 -2.059 1.00 0.00 C ATOM 1244 CG MET A 78 -4.791 7.555 -2.607 1.00 0.00 C ATOM 1245 SD MET A 78 -3.280 6.620 -2.360 1.00 0.00 S ATOM 1246 CE MET A 78 -3.613 5.188 -3.367 1.00 0.00 C ATOM 0 H MET A 78 -4.269 11.271 -2.837 1.00 0.00 H new ATOM 0 HA MET A 78 -6.428 9.375 -3.229 1.00 0.00 H new ATOM 0 HB2 MET A 78 -3.726 9.384 -2.363 1.00 0.00 H new ATOM 0 HB3 MET A 78 -4.680 8.914 -0.970 1.00 0.00 H new ATOM 0 HG2 MET A 78 -5.620 7.039 -2.122 1.00 0.00 H new ATOM 0 HG3 MET A 78 -5.021 7.598 -3.672 1.00 0.00 H new ATOM 0 HE1 MET A 78 -2.823 4.451 -3.223 1.00 0.00 H new ATOM 0 HE2 MET A 78 -4.571 4.755 -3.078 1.00 0.00 H new ATOM 0 HE3 MET A 78 -3.649 5.481 -4.416 1.00 0.00 H new ATOM 1256 N GLU A 79 -7.848 9.806 -1.249 1.00 0.00 N ATOM 1257 CA GLU A 79 -8.730 10.132 -0.150 1.00 0.00 C ATOM 1258 C GLU A 79 -8.659 9.065 0.926 1.00 0.00 C ATOM 1259 O GLU A 79 -8.121 7.979 0.706 1.00 0.00 O ATOM 1260 CB GLU A 79 -10.154 10.281 -0.653 1.00 0.00 C ATOM 1261 CG GLU A 79 -10.276 11.228 -1.831 1.00 0.00 C ATOM 1262 CD GLU A 79 -11.699 11.426 -2.268 1.00 0.00 C ATOM 1263 OE1 GLU A 79 -12.321 10.446 -2.734 1.00 0.00 O ATOM 1264 OE2 GLU A 79 -12.205 12.565 -2.157 1.00 0.00 O ATOM 0 H GLU A 79 -8.249 9.175 -1.943 1.00 0.00 H new ATOM 0 HA GLU A 79 -8.409 11.078 0.285 1.00 0.00 H new ATOM 0 HB2 GLU A 79 -10.535 9.301 -0.942 1.00 0.00 H new ATOM 0 HB3 GLU A 79 -10.784 10.641 0.161 1.00 0.00 H new ATOM 0 HG2 GLU A 79 -9.845 12.192 -1.563 1.00 0.00 H new ATOM 0 HG3 GLU A 79 -9.694 10.839 -2.667 1.00 0.00 H new ATOM 1271 N ASP A 80 -9.202 9.361 2.096 1.00 0.00 N ATOM 1272 CA ASP A 80 -9.177 8.413 3.194 1.00 0.00 C ATOM 1273 C ASP A 80 -10.145 7.276 2.949 1.00 0.00 C ATOM 1274 O ASP A 80 -11.213 7.462 2.368 1.00 0.00 O ATOM 1275 CB ASP A 80 -9.497 9.087 4.536 1.00 0.00 C ATOM 1276 CG ASP A 80 -10.911 9.627 4.608 1.00 0.00 C ATOM 1277 OD1 ASP A 80 -11.152 10.732 4.093 1.00 0.00 O ATOM 1278 OD2 ASP A 80 -11.784 8.945 5.191 1.00 0.00 O ATOM 0 H ASP A 80 -9.663 10.246 2.308 1.00 0.00 H new ATOM 0 HA ASP A 80 -8.164 8.014 3.246 1.00 0.00 H new ATOM 0 HB2 ASP A 80 -9.348 8.368 5.342 1.00 0.00 H new ATOM 0 HB3 ASP A 80 -8.794 9.903 4.703 1.00 0.00 H new ATOM 1283 N GLU A 81 -9.743 6.088 3.372 1.00 0.00 N ATOM 1284 CA GLU A 81 -10.538 4.873 3.255 1.00 0.00 C ATOM 1285 C GLU A 81 -10.728 4.452 1.812 1.00 0.00 C ATOM 1286 O GLU A 81 -11.573 3.606 1.510 1.00 0.00 O ATOM 1287 CB GLU A 81 -11.886 5.011 3.954 1.00 0.00 C ATOM 1288 CG GLU A 81 -11.773 5.319 5.427 1.00 0.00 C ATOM 1289 CD GLU A 81 -12.948 4.792 6.203 1.00 0.00 C ATOM 1290 OE1 GLU A 81 -13.042 3.558 6.380 1.00 0.00 O ATOM 1291 OE2 GLU A 81 -13.778 5.605 6.650 1.00 0.00 O ATOM 0 H GLU A 81 -8.837 5.937 3.815 1.00 0.00 H new ATOM 0 HA GLU A 81 -9.974 4.087 3.758 1.00 0.00 H new ATOM 0 HB2 GLU A 81 -12.458 5.802 3.469 1.00 0.00 H new ATOM 0 HB3 GLU A 81 -12.448 4.086 3.827 1.00 0.00 H new ATOM 0 HG2 GLU A 81 -10.854 4.883 5.819 1.00 0.00 H new ATOM 0 HG3 GLU A 81 -11.700 6.397 5.568 1.00 0.00 H new ATOM 1298 N ASP A 82 -9.937 5.013 0.912 1.00 0.00 N ATOM 1299 CA ASP A 82 -10.030 4.631 -0.485 1.00 0.00 C ATOM 1300 C ASP A 82 -9.342 3.283 -0.672 1.00 0.00 C ATOM 1301 O ASP A 82 -8.615 2.824 0.217 1.00 0.00 O ATOM 1302 CB ASP A 82 -9.420 5.692 -1.399 1.00 0.00 C ATOM 1303 CG ASP A 82 -10.155 5.788 -2.727 1.00 0.00 C ATOM 1304 OD1 ASP A 82 -10.246 4.764 -3.439 1.00 0.00 O ATOM 1305 OD2 ASP A 82 -10.653 6.892 -3.059 1.00 0.00 O ATOM 0 H ASP A 82 -9.235 5.723 1.120 1.00 0.00 H new ATOM 0 HA ASP A 82 -11.081 4.546 -0.763 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -9.446 6.660 -0.899 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -8.372 5.455 -1.581 1.00 0.00 H new ATOM 1310 N THR A 83 -9.548 2.642 -1.799 1.00 0.00 N ATOM 1311 CA THR A 83 -9.025 1.304 -1.989 1.00 0.00 C ATOM 1312 C THR A 83 -8.084 1.195 -3.199 1.00 0.00 C ATOM 1313 O THR A 83 -8.344 1.746 -4.267 1.00 0.00 O ATOM 1314 CB THR A 83 -10.183 0.294 -2.124 1.00 0.00 C ATOM 1315 OG1 THR A 83 -11.116 0.503 -1.052 1.00 0.00 O ATOM 1316 CG2 THR A 83 -9.670 -1.137 -2.069 1.00 0.00 C ATOM 0 H THR A 83 -10.068 3.018 -2.592 1.00 0.00 H new ATOM 0 HA THR A 83 -8.432 1.069 -1.105 1.00 0.00 H new ATOM 0 HB THR A 83 -10.669 0.450 -3.087 1.00 0.00 H new ATOM 0 HG1 THR A 83 -11.856 -0.135 -1.133 1.00 0.00 H new ATOM 0 HG21 THR A 83 -10.508 -1.828 -2.167 1.00 0.00 H new ATOM 0 HG22 THR A 83 -8.966 -1.303 -2.885 1.00 0.00 H new ATOM 0 HG23 THR A 83 -9.168 -1.307 -1.116 1.00 0.00 H new ATOM 1324 N ILE A 84 -6.992 0.462 -3.011 1.00 0.00 N ATOM 1325 CA ILE A 84 -6.013 0.225 -4.060 1.00 0.00 C ATOM 1326 C ILE A 84 -6.215 -1.175 -4.625 1.00 0.00 C ATOM 1327 O ILE A 84 -6.402 -2.132 -3.876 1.00 0.00 O ATOM 1328 CB ILE A 84 -4.545 0.361 -3.546 1.00 0.00 C ATOM 1329 CG1 ILE A 84 -4.235 1.796 -3.103 1.00 0.00 C ATOM 1330 CG2 ILE A 84 -3.557 -0.079 -4.614 1.00 0.00 C ATOM 1331 CD1 ILE A 84 -4.712 2.141 -1.706 1.00 0.00 C ATOM 0 H ILE A 84 -6.762 0.015 -2.123 1.00 0.00 H new ATOM 0 HA ILE A 84 -6.165 0.982 -4.829 1.00 0.00 H new ATOM 0 HB ILE A 84 -4.442 -0.292 -2.679 1.00 0.00 H new ATOM 0 HG12 ILE A 84 -3.158 1.954 -3.154 1.00 0.00 H new ATOM 0 HG13 ILE A 84 -4.692 2.488 -3.810 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -2.541 0.024 -4.234 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -3.743 -1.121 -4.875 1.00 0.00 H new ATOM 0 HG23 ILE A 84 -3.678 0.544 -5.500 1.00 0.00 H new ATOM 0 HD11 ILE A 84 -4.450 3.174 -1.477 1.00 0.00 H new ATOM 0 HD12 ILE A 84 -5.794 2.020 -1.651 1.00 0.00 H new ATOM 0 HD13 ILE A 84 -4.235 1.478 -0.985 1.00 0.00 H new ATOM 1343 N ASP A 85 -6.175 -1.299 -5.938 1.00 0.00 N ATOM 1344 CA ASP A 85 -6.376 -2.586 -6.592 1.00 0.00 C ATOM 1345 C ASP A 85 -5.051 -3.277 -6.849 1.00 0.00 C ATOM 1346 O ASP A 85 -4.169 -2.733 -7.512 1.00 0.00 O ATOM 1347 CB ASP A 85 -7.135 -2.412 -7.910 1.00 0.00 C ATOM 1348 CG ASP A 85 -8.566 -1.976 -7.713 1.00 0.00 C ATOM 1349 OD1 ASP A 85 -9.434 -2.848 -7.498 1.00 0.00 O ATOM 1350 OD2 ASP A 85 -8.839 -0.759 -7.776 1.00 0.00 O ATOM 0 H ASP A 85 -6.005 -0.523 -6.578 1.00 0.00 H new ATOM 0 HA ASP A 85 -6.970 -3.208 -5.923 1.00 0.00 H new ATOM 0 HB2 ASP A 85 -6.618 -1.676 -8.526 1.00 0.00 H new ATOM 0 HB3 ASP A 85 -7.120 -3.354 -8.459 1.00 0.00 H new ATOM 1355 N VAL A 86 -4.892 -4.469 -6.308 1.00 0.00 N ATOM 1356 CA VAL A 86 -3.677 -5.237 -6.501 1.00 0.00 C ATOM 1357 C VAL A 86 -3.916 -6.453 -7.393 1.00 0.00 C ATOM 1358 O VAL A 86 -4.902 -7.183 -7.231 1.00 0.00 O ATOM 1359 CB VAL A 86 -3.078 -5.685 -5.151 1.00 0.00 C ATOM 1360 CG1 VAL A 86 -1.970 -6.698 -5.354 1.00 0.00 C ATOM 1361 CG2 VAL A 86 -2.557 -4.486 -4.395 1.00 0.00 C ATOM 0 H VAL A 86 -5.594 -4.929 -5.728 1.00 0.00 H new ATOM 0 HA VAL A 86 -2.963 -4.581 -7.000 1.00 0.00 H new ATOM 0 HB VAL A 86 -3.867 -6.161 -4.569 1.00 0.00 H new ATOM 0 HG11 VAL A 86 -1.567 -6.995 -4.386 1.00 0.00 H new ATOM 0 HG12 VAL A 86 -2.367 -7.574 -5.866 1.00 0.00 H new ATOM 0 HG13 VAL A 86 -1.177 -6.254 -5.956 1.00 0.00 H new ATOM 0 HG21 VAL A 86 -2.136 -4.811 -3.443 1.00 0.00 H new ATOM 0 HG22 VAL A 86 -1.784 -3.992 -4.984 1.00 0.00 H new ATOM 0 HG23 VAL A 86 -3.374 -3.789 -4.211 1.00 0.00 H new ATOM 1371 N PHE A 87 -2.992 -6.688 -8.312 1.00 0.00 N ATOM 1372 CA PHE A 87 -3.104 -7.785 -9.264 1.00 0.00 C ATOM 1373 C PHE A 87 -1.821 -8.602 -9.273 1.00 0.00 C ATOM 1374 O PHE A 87 -0.744 -8.084 -8.967 1.00 0.00 O ATOM 1375 CB PHE A 87 -3.386 -7.239 -10.674 1.00 0.00 C ATOM 1376 CG PHE A 87 -4.596 -6.352 -10.736 1.00 0.00 C ATOM 1377 CD1 PHE A 87 -4.482 -4.991 -10.508 1.00 0.00 C ATOM 1378 CD2 PHE A 87 -5.847 -6.880 -11.007 1.00 0.00 C ATOM 1379 CE1 PHE A 87 -5.586 -4.175 -10.548 1.00 0.00 C ATOM 1380 CE2 PHE A 87 -6.960 -6.066 -11.050 1.00 0.00 C ATOM 1381 CZ PHE A 87 -6.829 -4.712 -10.819 1.00 0.00 C ATOM 0 H PHE A 87 -2.147 -6.127 -8.420 1.00 0.00 H new ATOM 0 HA PHE A 87 -3.932 -8.426 -8.962 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -2.516 -6.681 -11.021 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -3.522 -8.075 -11.360 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -3.512 -4.566 -10.296 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -5.953 -7.940 -11.187 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -5.482 -3.115 -10.368 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -7.931 -6.487 -11.264 1.00 0.00 H new ATOM 0 HZ PHE A 87 -7.699 -4.072 -10.850 1.00 0.00 H new ATOM 1391 N GLN A 88 -1.928 -9.887 -9.582 1.00 0.00 N ATOM 1392 CA GLN A 88 -0.760 -10.751 -9.660 1.00 0.00 C ATOM 1393 C GLN A 88 -0.429 -11.084 -11.104 1.00 0.00 C ATOM 1394 O GLN A 88 -1.180 -11.783 -11.782 1.00 0.00 O ATOM 1395 CB GLN A 88 -0.977 -12.055 -8.878 1.00 0.00 C ATOM 1396 CG GLN A 88 -0.600 -11.995 -7.404 1.00 0.00 C ATOM 1397 CD GLN A 88 -1.571 -11.193 -6.560 1.00 0.00 C ATOM 1398 OE1 GLN A 88 -2.546 -11.723 -6.048 1.00 0.00 O ATOM 1399 NE2 GLN A 88 -1.312 -9.914 -6.406 1.00 0.00 N ATOM 0 H GLN A 88 -2.813 -10.354 -9.783 1.00 0.00 H new ATOM 0 HA GLN A 88 0.073 -10.207 -9.215 1.00 0.00 H new ATOM 0 HB2 GLN A 88 -2.027 -12.337 -8.957 1.00 0.00 H new ATOM 0 HB3 GLN A 88 -0.397 -12.846 -9.353 1.00 0.00 H new ATOM 0 HG2 GLN A 88 -0.543 -13.010 -7.011 1.00 0.00 H new ATOM 0 HG3 GLN A 88 0.395 -11.560 -7.310 1.00 0.00 H new ATOM 0 HE21 GLN A 88 -0.489 -9.504 -6.847 1.00 0.00 H new ATOM 0 HE22 GLN A 88 -1.934 -9.332 -5.845 1.00 0.00 H new