USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=15 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 -153:sc= -0.165 USER MOD Set 1.2: A 42 CYS SG : rot 35:sc= 0.883 USER MOD Set 1.3: A 64 HIS :FLIP no HE2:sc= -2.96! C(o=-11!,f=-9.3!) USER MOD Set 1.4: A 68 HIS : no HD1:sc= -7.05! C(o=-9.3!,f=-11!) USER MOD Set 2.1: A 24 CYS SG : rot 149:sc= 0.461 USER MOD Set 2.2: A 26 ASN :FLIP amide:sc= -1.3 F(o=-8.3!,f=-2.7) USER MOD Set 2.3: A 27 CYS SG : rot -51:sc= -1.73! USER MOD Set 2.4: A 51 CYS SG : rot -130:sc= 0.484 USER MOD Set 2.5: A 54 CYS SG : rot -104:sc= -0.665 USER MOD Set 2.6: A 57 CYS SG : rot 180:sc= 0.004 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= -0.0576 X(o=-0.058,f=-0.54) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -6.06! C(o=-6.1!,f=-11!) USER MOD Single : A 38 HIS : no HD1:sc= -2.3 X(o=-2.3,f=-2.3) USER MOD Single : A 40 GLN : amide:sc= -0.0753 K(o=-0.075,f=-1.7!) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 15:sc= 0.116 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -95:sc= 1.19 USER MOD Single : A 59 HIS : no HE2:sc= -2.37 X(o=-2.4,f=-2.5) USER MOD Single : A 61 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 GLN : amide:sc= -0.826 X(o=-0.83,f=-0.39) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N GLN A 18 7.561 7.961 7.724 1.00 0.00 N ATOM 214 CA GLN A 18 7.592 6.736 8.513 1.00 0.00 C ATOM 215 C GLN A 18 6.184 6.315 8.921 1.00 0.00 C ATOM 216 O GLN A 18 5.617 6.848 9.875 1.00 0.00 O ATOM 217 CB GLN A 18 8.460 6.928 9.758 1.00 0.00 C ATOM 218 CG GLN A 18 8.198 8.236 10.486 1.00 0.00 C ATOM 219 CD GLN A 18 8.769 8.247 11.891 1.00 0.00 C ATOM 220 OE1 GLN A 18 9.750 8.937 12.169 1.00 0.00 O ATOM 221 NE2 GLN A 18 8.157 7.480 12.785 1.00 0.00 N ATOM 0 HA GLN A 18 8.023 5.948 7.896 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.286 6.099 10.444 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.510 6.887 9.469 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.631 9.058 9.916 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.123 8.412 10.533 1.00 0.00 H new ATOM 0 HE21 GLN A 18 7.347 6.924 12.511 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.497 7.446 13.746 1.00 0.00 H new ATOM 230 N HIS A 19 5.625 5.354 8.192 1.00 0.00 N ATOM 231 CA HIS A 19 4.282 4.861 8.478 1.00 0.00 C ATOM 232 C HIS A 19 4.324 3.741 9.513 1.00 0.00 C ATOM 233 O HIS A 19 4.849 2.659 9.250 1.00 0.00 O ATOM 234 CB HIS A 19 3.615 4.363 7.196 1.00 0.00 C ATOM 235 CG HIS A 19 3.650 5.357 6.076 1.00 0.00 C ATOM 236 ND1 HIS A 19 2.641 6.268 5.846 1.00 0.00 N ATOM 237 CD2 HIS A 19 4.582 5.582 5.121 1.00 0.00 C ATOM 238 CE1 HIS A 19 2.949 7.009 4.797 1.00 0.00 C ATOM 239 NE2 HIS A 19 4.123 6.613 4.339 1.00 0.00 N ATOM 0 H HIS A 19 6.081 4.902 7.400 1.00 0.00 H new ATOM 0 HA HIS A 19 3.697 5.686 8.885 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.108 3.446 6.872 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.577 4.108 7.412 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.513 5.050 4.997 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.344 7.803 4.384 1.00 0.00 H new ATOM 0 HE2 HIS A 19 4.610 7.009 3.535 1.00 0.00 H new ATOM 247 N VAL A 20 3.767 4.008 10.690 1.00 0.00 N ATOM 248 CA VAL A 20 3.740 3.022 11.764 1.00 0.00 C ATOM 249 C VAL A 20 2.447 2.216 11.738 1.00 0.00 C ATOM 250 O VAL A 20 1.368 2.760 11.507 1.00 0.00 O ATOM 251 CB VAL A 20 3.887 3.692 13.143 1.00 0.00 C ATOM 252 CG1 VAL A 20 3.862 2.647 14.249 1.00 0.00 C ATOM 253 CG2 VAL A 20 5.166 4.513 13.203 1.00 0.00 C ATOM 0 H VAL A 20 3.328 4.899 10.924 1.00 0.00 H new ATOM 0 HA VAL A 20 4.585 2.353 11.601 1.00 0.00 H new ATOM 0 HB VAL A 20 3.043 4.366 13.292 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.967 3.138 15.216 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.916 2.106 14.217 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.685 1.947 14.107 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.253 4.979 14.184 1.00 0.00 H new ATOM 0 HG22 VAL A 20 6.024 3.863 13.032 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.138 5.286 12.435 1.00 0.00 H new ATOM 263 N GLY A 21 2.563 0.913 11.977 1.00 0.00 N ATOM 264 CA GLY A 21 1.395 0.051 11.976 1.00 0.00 C ATOM 265 C GLY A 21 1.178 -0.630 10.640 1.00 0.00 C ATOM 266 O GLY A 21 0.675 -1.752 10.581 1.00 0.00 O ATOM 0 H GLY A 21 3.445 0.439 12.171 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.505 -0.706 12.752 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.513 0.640 12.228 1.00 0.00 H new ATOM 270 N PHE A 22 1.556 0.050 9.562 1.00 0.00 N ATOM 271 CA PHE A 22 1.397 -0.495 8.219 1.00 0.00 C ATOM 272 C PHE A 22 2.623 -1.307 7.814 1.00 0.00 C ATOM 273 O PHE A 22 3.743 -0.795 7.792 1.00 0.00 O ATOM 274 CB PHE A 22 1.162 0.633 7.213 1.00 0.00 C ATOM 275 CG PHE A 22 0.016 1.533 7.577 1.00 0.00 C ATOM 276 CD1 PHE A 22 -1.284 1.191 7.241 1.00 0.00 C ATOM 277 CD2 PHE A 22 0.239 2.721 8.254 1.00 0.00 C ATOM 278 CE1 PHE A 22 -2.341 2.016 7.575 1.00 0.00 C ATOM 279 CE2 PHE A 22 -0.814 3.550 8.591 1.00 0.00 C ATOM 280 CZ PHE A 22 -2.106 3.198 8.250 1.00 0.00 C ATOM 0 H PHE A 22 1.975 0.980 9.593 1.00 0.00 H new ATOM 0 HA PHE A 22 0.530 -1.156 8.221 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.070 1.230 7.130 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.975 0.199 6.231 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.473 0.269 6.712 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.247 3.002 8.521 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.350 1.737 7.309 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.627 4.473 9.121 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.930 3.846 8.511 1.00 0.00 H new ATOM 290 N LYS A 23 2.404 -2.578 7.492 1.00 0.00 N ATOM 291 CA LYS A 23 3.490 -3.463 7.086 1.00 0.00 C ATOM 292 C LYS A 23 3.286 -3.952 5.656 1.00 0.00 C ATOM 293 O LYS A 23 2.160 -4.216 5.233 1.00 0.00 O ATOM 294 CB LYS A 23 3.583 -4.658 8.037 1.00 0.00 C ATOM 295 CG LYS A 23 4.571 -5.720 7.584 1.00 0.00 C ATOM 296 CD LYS A 23 4.142 -7.107 8.032 1.00 0.00 C ATOM 297 CE LYS A 23 5.340 -8.026 8.221 1.00 0.00 C ATOM 298 NZ LYS A 23 5.019 -9.179 9.107 1.00 0.00 N ATOM 0 H LYS A 23 1.484 -3.018 7.504 1.00 0.00 H new ATOM 0 HA LYS A 23 4.422 -2.899 7.129 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.872 -4.303 9.026 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.596 -5.110 8.136 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.658 -5.698 6.498 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.558 -5.495 7.987 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.587 -7.033 8.967 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.465 -7.536 7.293 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.672 -8.395 7.250 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.168 -7.460 8.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.860 -9.782 9.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.727 -8.828 10.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.245 -9.734 8.688 1.00 0.00 H new ATOM 312 N CYS A 24 4.383 -4.072 4.915 1.00 0.00 N ATOM 313 CA CYS A 24 4.326 -4.531 3.532 1.00 0.00 C ATOM 314 C CYS A 24 3.853 -5.980 3.459 1.00 0.00 C ATOM 315 O CYS A 24 4.430 -6.865 4.091 1.00 0.00 O ATOM 316 CB CYS A 24 5.699 -4.397 2.871 1.00 0.00 C ATOM 317 SG CYS A 24 5.729 -4.874 1.114 1.00 0.00 S ATOM 0 H CYS A 24 5.322 -3.858 5.249 1.00 0.00 H new ATOM 0 HA CYS A 24 3.611 -3.906 2.997 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.034 -3.364 2.962 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.414 -5.013 3.416 1.00 0.00 H new ATOM 0 HG CYS A 24 6.620 -4.165 0.487 1.00 0.00 H new ATOM 322 N ASP A 25 2.800 -6.214 2.683 1.00 0.00 N ATOM 323 CA ASP A 25 2.250 -7.555 2.525 1.00 0.00 C ATOM 324 C ASP A 25 2.953 -8.301 1.396 1.00 0.00 C ATOM 325 O ASP A 25 2.406 -9.245 0.827 1.00 0.00 O ATOM 326 CB ASP A 25 0.748 -7.484 2.249 1.00 0.00 C ATOM 327 CG ASP A 25 -0.058 -7.188 3.498 1.00 0.00 C ATOM 328 OD1 ASP A 25 -0.395 -8.145 4.226 1.00 0.00 O ATOM 329 OD2 ASP A 25 -0.352 -6.000 3.748 1.00 0.00 O ATOM 0 H ASP A 25 2.311 -5.492 2.154 1.00 0.00 H new ATOM 0 HA ASP A 25 2.415 -8.100 3.454 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.555 -6.712 1.504 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.415 -8.430 1.821 1.00 0.00 H new ATOM 334 N ASN A 26 4.170 -7.871 1.076 1.00 0.00 N ATOM 335 CA ASN A 26 4.947 -8.497 0.013 1.00 0.00 C ATOM 336 C ASN A 26 6.265 -9.043 0.553 1.00 0.00 C ATOM 337 O ASN A 26 6.526 -10.245 0.486 1.00 0.00 O ATOM 338 CB ASN A 26 5.219 -7.492 -1.108 1.00 0.00 C ATOM 339 CG ASN A 26 5.943 -8.120 -2.284 1.00 0.00 C ATOM 340 OD1 ASN A 26 7.219 -8.434 -2.093 1.00 0.00 O flip ATOM 341 ND2 ASN A 26 5.361 -8.320 -3.350 1.00 0.00 N flip ATOM 0 H ASN A 26 4.639 -7.092 1.538 1.00 0.00 H new ATOM 0 HA ASN A 26 4.366 -9.328 -0.387 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.275 -7.069 -1.450 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.815 -6.667 -0.716 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.379 -8.062 -3.451 1.00 0.00 H new ATOM 0 HD22 ASN A 26 5.860 -8.743 -4.132 1.00 0.00 H new ATOM 348 N CYS A 27 7.093 -8.153 1.089 1.00 0.00 N ATOM 349 CA CYS A 27 8.385 -8.544 1.641 1.00 0.00 C ATOM 350 C CYS A 27 8.303 -8.703 3.157 1.00 0.00 C ATOM 351 O CYS A 27 8.901 -9.612 3.729 1.00 0.00 O ATOM 352 CB CYS A 27 9.451 -7.507 1.283 1.00 0.00 C ATOM 353 SG CYS A 27 9.137 -5.849 1.970 1.00 0.00 S ATOM 0 H CYS A 27 6.892 -7.155 1.153 1.00 0.00 H new ATOM 0 HA CYS A 27 8.662 -9.505 1.207 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.419 -7.859 1.640 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.519 -7.432 0.198 1.00 0.00 H new ATOM 0 HG CYS A 27 7.926 -5.479 1.675 1.00 0.00 H new ATOM 358 N GLY A 28 7.556 -7.810 3.800 1.00 0.00 N ATOM 359 CA GLY A 28 7.409 -7.868 5.243 1.00 0.00 C ATOM 360 C GLY A 28 8.177 -6.768 5.948 1.00 0.00 C ATOM 361 O GLY A 28 8.625 -6.943 7.082 1.00 0.00 O ATOM 0 H GLY A 28 7.051 -7.048 3.348 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.353 -7.792 5.501 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.756 -8.837 5.602 1.00 0.00 H new ATOM 365 N ILE A 29 8.330 -5.631 5.277 1.00 0.00 N ATOM 366 CA ILE A 29 9.049 -4.499 5.847 1.00 0.00 C ATOM 367 C ILE A 29 8.115 -3.605 6.656 1.00 0.00 C ATOM 368 O ILE A 29 7.127 -3.090 6.134 1.00 0.00 O ATOM 369 CB ILE A 29 9.729 -3.655 4.753 1.00 0.00 C ATOM 370 CG1 ILE A 29 10.507 -2.497 5.381 1.00 0.00 C ATOM 371 CG2 ILE A 29 8.694 -3.132 3.768 1.00 0.00 C ATOM 372 CD1 ILE A 29 11.712 -2.070 4.573 1.00 0.00 C ATOM 0 H ILE A 29 7.965 -5.470 4.338 1.00 0.00 H new ATOM 0 HA ILE A 29 9.814 -4.911 6.505 1.00 0.00 H new ATOM 0 HB ILE A 29 10.431 -4.288 4.211 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.839 -1.644 5.501 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.834 -2.789 6.379 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.190 -2.537 3.001 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.180 -3.972 3.300 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.970 -2.512 4.296 1.00 0.00 H new ATOM 0 HD11 ILE A 29 12.215 -1.245 5.078 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.400 -2.909 4.475 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.390 -1.747 3.583 1.00 0.00 H new ATOM 384 N GLU A 30 8.436 -3.425 7.933 1.00 0.00 N ATOM 385 CA GLU A 30 7.625 -2.592 8.814 1.00 0.00 C ATOM 386 C GLU A 30 8.475 -1.991 9.930 1.00 0.00 C ATOM 387 O GLU A 30 9.330 -2.654 10.518 1.00 0.00 O ATOM 388 CB GLU A 30 6.480 -3.410 9.414 1.00 0.00 C ATOM 389 CG GLU A 30 5.765 -2.708 10.557 1.00 0.00 C ATOM 390 CD GLU A 30 5.117 -3.680 11.524 1.00 0.00 C ATOM 391 OE1 GLU A 30 4.568 -4.701 11.061 1.00 0.00 O ATOM 392 OE2 GLU A 30 5.161 -3.420 12.745 1.00 0.00 O ATOM 0 H GLU A 30 9.251 -3.844 8.381 1.00 0.00 H new ATOM 0 HA GLU A 30 7.208 -1.778 8.220 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.758 -3.638 8.630 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.873 -4.362 9.772 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.477 -2.084 11.097 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.003 -2.043 10.150 1.00 0.00 H new ATOM 399 N PRO A 31 8.236 -0.706 10.229 1.00 0.00 N ATOM 400 CA PRO A 31 7.222 0.093 9.535 1.00 0.00 C ATOM 401 C PRO A 31 7.611 0.399 8.093 1.00 0.00 C ATOM 402 O PRO A 31 8.780 0.293 7.720 1.00 0.00 O ATOM 403 CB PRO A 31 7.162 1.382 10.358 1.00 0.00 C ATOM 404 CG PRO A 31 8.500 1.481 11.005 1.00 0.00 C ATOM 405 CD PRO A 31 8.939 0.067 11.267 1.00 0.00 C ATOM 0 HA PRO A 31 6.268 -0.430 9.466 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.963 2.247 9.725 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.365 1.341 11.101 1.00 0.00 H new ATOM 0 HG2 PRO A 31 9.209 1.996 10.357 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.444 2.050 11.933 1.00 0.00 H new ATOM 0 HD2 PRO A 31 10.021 -0.040 11.184 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.662 -0.261 12.269 1.00 0.00 H new ATOM 413 N ILE A 32 6.626 0.779 7.287 1.00 0.00 N ATOM 414 CA ILE A 32 6.867 1.101 5.886 1.00 0.00 C ATOM 415 C ILE A 32 7.369 2.533 5.730 1.00 0.00 C ATOM 416 O ILE A 32 6.681 3.485 6.095 1.00 0.00 O ATOM 417 CB ILE A 32 5.592 0.922 5.039 1.00 0.00 C ATOM 418 CG1 ILE A 32 5.149 -0.542 5.050 1.00 0.00 C ATOM 419 CG2 ILE A 32 5.832 1.398 3.614 1.00 0.00 C ATOM 420 CD1 ILE A 32 3.742 -0.751 4.535 1.00 0.00 C ATOM 0 H ILE A 32 5.653 0.872 7.580 1.00 0.00 H new ATOM 0 HA ILE A 32 7.630 0.409 5.530 1.00 0.00 H new ATOM 0 HB ILE A 32 4.796 1.526 5.474 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.840 -1.127 4.443 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.215 -0.926 6.068 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.923 1.265 3.028 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.106 2.453 3.624 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.639 0.817 3.168 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.495 -1.812 4.571 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.041 -0.194 5.156 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.675 -0.398 3.506 1.00 0.00 H new ATOM 432 N GLN A 33 8.573 2.675 5.184 1.00 0.00 N ATOM 433 CA GLN A 33 9.167 3.991 4.979 1.00 0.00 C ATOM 434 C GLN A 33 8.954 4.467 3.546 1.00 0.00 C ATOM 435 O GLN A 33 8.843 3.660 2.623 1.00 0.00 O ATOM 436 CB GLN A 33 10.663 3.954 5.299 1.00 0.00 C ATOM 437 CG GLN A 33 10.963 3.801 6.781 1.00 0.00 C ATOM 438 CD GLN A 33 10.128 4.726 7.645 1.00 0.00 C ATOM 439 OE1 GLN A 33 10.185 5.947 7.501 1.00 0.00 O ATOM 440 NE2 GLN A 33 9.346 4.147 8.548 1.00 0.00 N ATOM 0 H GLN A 33 9.155 1.896 4.876 1.00 0.00 H new ATOM 0 HA GLN A 33 8.675 4.693 5.653 1.00 0.00 H new ATOM 0 HB2 GLN A 33 11.122 3.128 4.756 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.127 4.871 4.935 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.781 2.769 7.080 1.00 0.00 H new ATOM 0 HG3 GLN A 33 12.020 4.002 6.956 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.330 3.131 8.633 1.00 0.00 H new ATOM 0 HE22 GLN A 33 8.761 4.718 9.157 1.00 0.00 H new ATOM 449 N GLY A 34 8.898 5.783 3.366 1.00 0.00 N ATOM 450 CA GLY A 34 8.697 6.344 2.043 1.00 0.00 C ATOM 451 C GLY A 34 7.233 6.410 1.657 1.00 0.00 C ATOM 452 O GLY A 34 6.432 7.049 2.339 1.00 0.00 O ATOM 0 H GLY A 34 8.988 6.471 4.114 1.00 0.00 H new ATOM 0 HA2 GLY A 34 9.124 7.346 2.008 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.236 5.742 1.311 1.00 0.00 H new ATOM 456 N VAL A 35 6.881 5.749 0.559 1.00 0.00 N ATOM 457 CA VAL A 35 5.503 5.736 0.082 1.00 0.00 C ATOM 458 C VAL A 35 4.832 4.399 0.379 1.00 0.00 C ATOM 459 O VAL A 35 5.402 3.337 0.127 1.00 0.00 O ATOM 460 CB VAL A 35 5.430 6.010 -1.432 1.00 0.00 C ATOM 461 CG1 VAL A 35 4.001 5.867 -1.932 1.00 0.00 C ATOM 462 CG2 VAL A 35 5.980 7.392 -1.750 1.00 0.00 C ATOM 0 H VAL A 35 7.531 5.215 -0.017 1.00 0.00 H new ATOM 0 HA VAL A 35 4.977 6.530 0.612 1.00 0.00 H new ATOM 0 HB VAL A 35 6.045 5.272 -1.948 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.969 6.064 -3.004 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.648 4.854 -1.739 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.361 6.580 -1.413 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.921 7.569 -2.824 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.394 8.146 -1.225 1.00 0.00 H new ATOM 0 HG23 VAL A 35 7.020 7.452 -1.429 1.00 0.00 H new ATOM 472 N ARG A 36 3.618 4.460 0.915 1.00 0.00 N ATOM 473 CA ARG A 36 2.868 3.254 1.247 1.00 0.00 C ATOM 474 C ARG A 36 1.757 3.008 0.231 1.00 0.00 C ATOM 475 O ARG A 36 0.693 3.624 0.299 1.00 0.00 O ATOM 476 CB ARG A 36 2.274 3.368 2.652 1.00 0.00 C ATOM 477 CG ARG A 36 1.244 2.295 2.966 1.00 0.00 C ATOM 478 CD ARG A 36 1.133 2.050 4.463 1.00 0.00 C ATOM 479 NE ARG A 36 0.734 3.254 5.187 1.00 0.00 N ATOM 480 CZ ARG A 36 -0.491 3.765 5.143 1.00 0.00 C ATOM 481 NH1 ARG A 36 -1.432 3.180 4.415 1.00 0.00 N ATOM 482 NH2 ARG A 36 -0.778 4.864 5.830 1.00 0.00 N ATOM 0 H ARG A 36 3.132 5.331 1.129 1.00 0.00 H new ATOM 0 HA ARG A 36 3.556 2.409 1.219 1.00 0.00 H new ATOM 0 HB2 ARG A 36 3.080 3.312 3.384 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.811 4.348 2.763 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.273 2.595 2.572 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.519 1.367 2.464 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.407 1.259 4.648 1.00 0.00 H new ATOM 0 HD3 ARG A 36 2.092 1.698 4.845 1.00 0.00 H new ATOM 0 HE ARG A 36 1.434 3.728 5.757 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.216 2.335 3.886 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.372 3.575 4.383 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.057 5.317 6.392 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -1.719 5.256 5.796 1.00 0.00 H new ATOM 496 N TRP A 37 2.011 2.105 -0.709 1.00 0.00 N ATOM 497 CA TRP A 37 1.032 1.778 -1.739 1.00 0.00 C ATOM 498 C TRP A 37 -0.160 1.038 -1.142 1.00 0.00 C ATOM 499 O TRP A 37 -0.093 -0.166 -0.891 1.00 0.00 O ATOM 500 CB TRP A 37 1.678 0.929 -2.835 1.00 0.00 C ATOM 501 CG TRP A 37 2.650 1.693 -3.682 1.00 0.00 C ATOM 502 CD1 TRP A 37 3.984 1.867 -3.446 1.00 0.00 C ATOM 503 CD2 TRP A 37 2.363 2.389 -4.901 1.00 0.00 C ATOM 504 NE1 TRP A 37 4.543 2.628 -4.444 1.00 0.00 N ATOM 505 CE2 TRP A 37 3.570 2.960 -5.349 1.00 0.00 C ATOM 506 CE3 TRP A 37 1.205 2.582 -5.658 1.00 0.00 C ATOM 507 CZ2 TRP A 37 3.649 3.711 -6.518 1.00 0.00 C ATOM 508 CZ3 TRP A 37 1.284 3.329 -6.818 1.00 0.00 C ATOM 509 CH2 TRP A 37 2.499 3.885 -7.239 1.00 0.00 C ATOM 0 H TRP A 37 2.886 1.586 -0.779 1.00 0.00 H new ATOM 0 HA TRP A 37 0.675 2.711 -2.175 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.193 0.085 -2.375 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.897 0.517 -3.473 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.521 1.465 -2.599 1.00 0.00 H new ATOM 0 HE1 TRP A 37 5.524 2.901 -4.502 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.265 2.155 -5.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.584 4.141 -6.844 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.394 3.487 -7.410 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.529 4.463 -8.151 1.00 0.00 H new ATOM 520 N HIS A 38 -1.250 1.764 -0.917 1.00 0.00 N ATOM 521 CA HIS A 38 -2.458 1.175 -0.350 1.00 0.00 C ATOM 522 C HIS A 38 -3.436 0.776 -1.450 1.00 0.00 C ATOM 523 O HIS A 38 -3.859 1.611 -2.251 1.00 0.00 O ATOM 524 CB HIS A 38 -3.127 2.157 0.612 1.00 0.00 C ATOM 525 CG HIS A 38 -4.619 2.031 0.656 1.00 0.00 C ATOM 526 ND1 HIS A 38 -5.271 1.065 1.394 1.00 0.00 N ATOM 527 CD2 HIS A 38 -5.587 2.757 0.049 1.00 0.00 C ATOM 528 CE1 HIS A 38 -6.575 1.201 1.237 1.00 0.00 C ATOM 529 NE2 HIS A 38 -6.794 2.221 0.426 1.00 0.00 N ATOM 0 H HIS A 38 -1.322 2.761 -1.119 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.171 0.278 0.200 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.728 2.000 1.614 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -2.865 3.174 0.320 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.438 3.600 -0.609 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.334 0.583 1.694 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -7.710 2.556 0.128 1.00 0.00 H new ATOM 537 N CYS A 39 -3.792 -0.503 -1.485 1.00 0.00 N ATOM 538 CA CYS A 39 -4.719 -1.014 -2.487 1.00 0.00 C ATOM 539 C CYS A 39 -6.024 -0.223 -2.473 1.00 0.00 C ATOM 540 O CYS A 39 -6.483 0.217 -1.419 1.00 0.00 O ATOM 541 CB CYS A 39 -5.005 -2.496 -2.240 1.00 0.00 C ATOM 542 SG CYS A 39 -5.972 -3.297 -3.560 1.00 0.00 S ATOM 0 H CYS A 39 -3.452 -1.206 -0.829 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.255 -0.900 -3.467 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.058 -3.024 -2.127 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.542 -2.599 -1.297 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.636 -4.299 -3.064 1.00 0.00 H new ATOM 547 N GLN A 40 -6.616 -0.048 -3.650 1.00 0.00 N ATOM 548 CA GLN A 40 -7.868 0.689 -3.773 1.00 0.00 C ATOM 549 C GLN A 40 -9.052 -0.264 -3.895 1.00 0.00 C ATOM 550 O GLN A 40 -10.111 -0.033 -3.312 1.00 0.00 O ATOM 551 CB GLN A 40 -7.820 1.619 -4.986 1.00 0.00 C ATOM 552 CG GLN A 40 -6.523 2.405 -5.100 1.00 0.00 C ATOM 553 CD GLN A 40 -6.641 3.595 -6.031 1.00 0.00 C ATOM 554 OE1 GLN A 40 -7.737 4.100 -6.276 1.00 0.00 O ATOM 555 NE2 GLN A 40 -5.510 4.051 -6.556 1.00 0.00 N ATOM 0 H GLN A 40 -6.249 -0.406 -4.532 1.00 0.00 H new ATOM 0 HA GLN A 40 -7.998 1.286 -2.871 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.958 1.028 -5.892 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -8.655 2.318 -4.931 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -6.224 2.751 -4.110 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.733 1.745 -5.459 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -4.623 3.602 -6.326 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -5.528 4.850 -7.190 1.00 0.00 H new ATOM 564 N ASP A 41 -8.865 -1.336 -4.657 1.00 0.00 N ATOM 565 CA ASP A 41 -9.918 -2.326 -4.856 1.00 0.00 C ATOM 566 C ASP A 41 -10.324 -2.960 -3.529 1.00 0.00 C ATOM 567 O ASP A 41 -11.502 -2.971 -3.169 1.00 0.00 O ATOM 568 CB ASP A 41 -9.453 -3.408 -5.832 1.00 0.00 C ATOM 569 CG ASP A 41 -10.512 -4.466 -6.071 1.00 0.00 C ATOM 570 OD1 ASP A 41 -11.126 -4.925 -5.085 1.00 0.00 O ATOM 571 OD2 ASP A 41 -10.727 -4.834 -7.244 1.00 0.00 O ATOM 0 H ASP A 41 -7.994 -1.542 -5.147 1.00 0.00 H new ATOM 0 HA ASP A 41 -10.786 -1.818 -5.277 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -9.185 -2.945 -6.782 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -8.552 -3.882 -5.442 1.00 0.00 H new ATOM 576 N CYS A 42 -9.343 -3.489 -2.807 1.00 0.00 N ATOM 577 CA CYS A 42 -9.597 -4.128 -1.521 1.00 0.00 C ATOM 578 C CYS A 42 -10.478 -3.246 -0.641 1.00 0.00 C ATOM 579 O CYS A 42 -10.483 -2.020 -0.754 1.00 0.00 O ATOM 580 CB CYS A 42 -8.277 -4.424 -0.806 1.00 0.00 C ATOM 581 SG CYS A 42 -7.409 -5.899 -1.430 1.00 0.00 S ATOM 0 H CYS A 42 -8.363 -3.488 -3.091 1.00 0.00 H new ATOM 0 HA CYS A 42 -10.121 -5.066 -1.706 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.620 -3.560 -0.905 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.474 -4.554 0.258 1.00 0.00 H new ATOM 0 HG CYS A 42 -7.592 -6.000 -2.713 1.00 0.00 H new ATOM 586 N PRO A 43 -11.243 -3.883 0.258 1.00 0.00 N ATOM 587 CA PRO A 43 -12.142 -3.177 1.175 1.00 0.00 C ATOM 588 C PRO A 43 -11.383 -2.386 2.236 1.00 0.00 C ATOM 589 O PRO A 43 -10.169 -2.514 2.390 1.00 0.00 O ATOM 590 CB PRO A 43 -12.946 -4.307 1.824 1.00 0.00 C ATOM 591 CG PRO A 43 -12.064 -5.504 1.726 1.00 0.00 C ATOM 592 CD PRO A 43 -11.288 -5.343 0.448 1.00 0.00 C ATOM 0 HA PRO A 43 -12.757 -2.441 0.657 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.186 -4.076 2.862 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.891 -4.468 1.306 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.394 -5.567 2.584 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.652 -6.422 1.713 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.288 -5.769 0.529 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.780 -5.842 -0.387 1.00 0.00 H new ATOM 600 N PRO A 44 -12.115 -1.549 2.986 1.00 0.00 N ATOM 601 CA PRO A 44 -11.531 -0.722 4.046 1.00 0.00 C ATOM 602 C PRO A 44 -11.073 -1.549 5.242 1.00 0.00 C ATOM 603 O PRO A 44 -10.324 -1.068 6.091 1.00 0.00 O ATOM 604 CB PRO A 44 -12.682 0.205 4.447 1.00 0.00 C ATOM 605 CG PRO A 44 -13.916 -0.544 4.081 1.00 0.00 C ATOM 606 CD PRO A 44 -13.568 -1.346 2.858 1.00 0.00 C ATOM 0 HA PRO A 44 -10.639 -0.196 3.707 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -12.657 0.429 5.513 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -12.626 1.157 3.920 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.234 -1.194 4.896 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -14.741 0.139 3.878 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -14.106 -2.294 2.833 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.820 -0.812 1.942 1.00 0.00 H new ATOM 614 N GLU A 45 -11.529 -2.797 5.302 1.00 0.00 N ATOM 615 CA GLU A 45 -11.165 -3.691 6.395 1.00 0.00 C ATOM 616 C GLU A 45 -9.974 -4.564 6.011 1.00 0.00 C ATOM 617 O GLU A 45 -9.089 -4.818 6.827 1.00 0.00 O ATOM 618 CB GLU A 45 -12.355 -4.573 6.779 1.00 0.00 C ATOM 619 CG GLU A 45 -12.790 -5.523 5.675 1.00 0.00 C ATOM 620 CD GLU A 45 -14.153 -6.134 5.935 1.00 0.00 C ATOM 621 OE1 GLU A 45 -14.394 -6.583 7.075 1.00 0.00 O ATOM 622 OE2 GLU A 45 -14.978 -6.164 4.998 1.00 0.00 O ATOM 0 H GLU A 45 -12.150 -3.211 4.607 1.00 0.00 H new ATOM 0 HA GLU A 45 -10.883 -3.079 7.252 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -12.096 -5.153 7.665 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -13.196 -3.935 7.051 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -12.811 -4.986 4.727 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -12.052 -6.319 5.574 1.00 0.00 H new ATOM 629 N MET A 46 -9.959 -5.018 4.762 1.00 0.00 N ATOM 630 CA MET A 46 -8.877 -5.862 4.269 1.00 0.00 C ATOM 631 C MET A 46 -7.904 -5.054 3.415 1.00 0.00 C ATOM 632 O MET A 46 -7.271 -5.589 2.505 1.00 0.00 O ATOM 633 CB MET A 46 -9.441 -7.028 3.455 1.00 0.00 C ATOM 634 CG MET A 46 -8.446 -8.158 3.243 1.00 0.00 C ATOM 635 SD MET A 46 -8.234 -9.182 4.712 1.00 0.00 S ATOM 636 CE MET A 46 -7.473 -10.640 4.002 1.00 0.00 C ATOM 0 H MET A 46 -10.684 -4.816 4.073 1.00 0.00 H new ATOM 0 HA MET A 46 -8.337 -6.257 5.129 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.323 -7.421 3.961 1.00 0.00 H new ATOM 0 HB3 MET A 46 -9.770 -6.657 2.484 1.00 0.00 H new ATOM 0 HG2 MET A 46 -8.782 -8.782 2.415 1.00 0.00 H new ATOM 0 HG3 MET A 46 -7.482 -7.739 2.955 1.00 0.00 H new ATOM 0 HE1 MET A 46 -7.280 -11.369 4.789 1.00 0.00 H new ATOM 0 HE2 MET A 46 -8.143 -11.075 3.260 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.533 -10.364 3.524 1.00 0.00 H new ATOM 646 N SER A 47 -7.791 -3.764 3.715 1.00 0.00 N ATOM 647 CA SER A 47 -6.898 -2.883 2.972 1.00 0.00 C ATOM 648 C SER A 47 -5.452 -3.357 3.081 1.00 0.00 C ATOM 649 O SER A 47 -4.962 -3.648 4.173 1.00 0.00 O ATOM 650 CB SER A 47 -7.017 -1.448 3.490 1.00 0.00 C ATOM 651 OG SER A 47 -6.505 -1.337 4.807 1.00 0.00 O ATOM 0 H SER A 47 -8.306 -3.306 4.467 1.00 0.00 H new ATOM 0 HA SER A 47 -7.192 -2.909 1.923 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.475 -0.773 2.828 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.062 -1.138 3.475 1.00 0.00 H new ATOM 0 HG SER A 47 -5.975 -2.133 5.020 1.00 0.00 H new ATOM 657 N LEU A 48 -4.774 -3.432 1.941 1.00 0.00 N ATOM 658 CA LEU A 48 -3.383 -3.871 1.906 1.00 0.00 C ATOM 659 C LEU A 48 -2.441 -2.681 1.753 1.00 0.00 C ATOM 660 O LEU A 48 -2.865 -1.582 1.398 1.00 0.00 O ATOM 661 CB LEU A 48 -3.168 -4.858 0.757 1.00 0.00 C ATOM 662 CG LEU A 48 -3.676 -6.281 0.991 1.00 0.00 C ATOM 663 CD1 LEU A 48 -3.271 -7.188 -0.160 1.00 0.00 C ATOM 664 CD2 LEU A 48 -3.152 -6.825 2.311 1.00 0.00 C ATOM 0 H LEU A 48 -5.164 -3.195 1.029 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.160 -4.368 2.850 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.657 -4.461 -0.133 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.101 -4.906 0.540 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.765 -6.254 1.040 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.641 -8.197 0.024 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.697 -6.809 -1.089 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.184 -7.210 -0.241 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.524 -7.839 2.460 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.062 -6.838 2.292 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.494 -6.189 3.128 1.00 0.00 H new ATOM 676 N ASP A 49 -1.160 -2.910 2.021 1.00 0.00 N ATOM 677 CA ASP A 49 -0.156 -1.858 1.910 1.00 0.00 C ATOM 678 C ASP A 49 1.181 -2.429 1.446 1.00 0.00 C ATOM 679 O ASP A 49 1.717 -3.354 2.056 1.00 0.00 O ATOM 680 CB ASP A 49 0.018 -1.146 3.252 1.00 0.00 C ATOM 681 CG ASP A 49 -1.284 -1.034 4.021 1.00 0.00 C ATOM 682 OD1 ASP A 49 -1.700 -2.040 4.633 1.00 0.00 O ATOM 683 OD2 ASP A 49 -1.885 0.060 4.012 1.00 0.00 O ATOM 0 H ASP A 49 -0.792 -3.814 2.317 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.501 -1.138 1.168 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.747 -1.687 3.855 1.00 0.00 H new ATOM 0 HB3 ASP A 49 0.423 -0.148 3.081 1.00 0.00 H new ATOM 688 N PHE A 50 1.712 -1.872 0.363 1.00 0.00 N ATOM 689 CA PHE A 50 2.985 -2.327 -0.184 1.00 0.00 C ATOM 690 C PHE A 50 4.013 -1.199 -0.182 1.00 0.00 C ATOM 691 O PHE A 50 3.685 -0.045 -0.459 1.00 0.00 O ATOM 692 CB PHE A 50 2.793 -2.854 -1.608 1.00 0.00 C ATOM 693 CG PHE A 50 1.729 -3.908 -1.718 1.00 0.00 C ATOM 694 CD1 PHE A 50 2.036 -5.245 -1.526 1.00 0.00 C ATOM 695 CD2 PHE A 50 0.420 -3.561 -2.014 1.00 0.00 C ATOM 696 CE1 PHE A 50 1.058 -6.217 -1.628 1.00 0.00 C ATOM 697 CE2 PHE A 50 -0.562 -4.528 -2.116 1.00 0.00 C ATOM 698 CZ PHE A 50 -0.242 -5.858 -1.922 1.00 0.00 C ATOM 0 H PHE A 50 1.281 -1.105 -0.153 1.00 0.00 H new ATOM 0 HA PHE A 50 3.356 -3.134 0.448 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.538 -2.022 -2.264 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.738 -3.264 -1.966 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.051 -5.532 -1.294 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.165 -2.523 -2.167 1.00 0.00 H new ATOM 0 HE1 PHE A 50 1.311 -7.256 -1.478 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.578 -4.244 -2.347 1.00 0.00 H new ATOM 0 HZ PHE A 50 -1.008 -6.616 -2.000 1.00 0.00 H new ATOM 708 N CYS A 51 5.257 -1.541 0.133 1.00 0.00 N ATOM 709 CA CYS A 51 6.334 -0.559 0.174 1.00 0.00 C ATOM 710 C CYS A 51 6.790 -0.194 -1.236 1.00 0.00 C ATOM 711 O CYS A 51 6.740 -1.019 -2.149 1.00 0.00 O ATOM 712 CB CYS A 51 7.516 -1.100 0.980 1.00 0.00 C ATOM 713 SG CYS A 51 8.361 -2.515 0.203 1.00 0.00 S ATOM 0 H CYS A 51 5.545 -2.492 0.364 1.00 0.00 H new ATOM 0 HA CYS A 51 5.954 0.340 0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.238 -0.297 1.130 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.163 -1.399 1.967 1.00 0.00 H new ATOM 0 HG CYS A 51 8.489 -3.474 1.071 1.00 0.00 H new ATOM 718 N ASP A 52 7.235 1.046 -1.405 1.00 0.00 N ATOM 719 CA ASP A 52 7.701 1.521 -2.703 1.00 0.00 C ATOM 720 C ASP A 52 8.479 0.430 -3.433 1.00 0.00 C ATOM 721 O ASP A 52 8.406 0.314 -4.656 1.00 0.00 O ATOM 722 CB ASP A 52 8.579 2.762 -2.531 1.00 0.00 C ATOM 723 CG ASP A 52 9.502 2.986 -3.712 1.00 0.00 C ATOM 724 OD1 ASP A 52 9.064 3.618 -4.695 1.00 0.00 O ATOM 725 OD2 ASP A 52 10.663 2.529 -3.653 1.00 0.00 O ATOM 0 H ASP A 52 7.283 1.741 -0.660 1.00 0.00 H new ATOM 0 HA ASP A 52 6.828 1.783 -3.301 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.943 3.638 -2.399 1.00 0.00 H new ATOM 0 HB3 ASP A 52 9.174 2.660 -1.623 1.00 0.00 H new ATOM 730 N SER A 53 9.225 -0.367 -2.674 1.00 0.00 N ATOM 731 CA SER A 53 10.020 -1.445 -3.249 1.00 0.00 C ATOM 732 C SER A 53 9.122 -2.513 -3.867 1.00 0.00 C ATOM 733 O SER A 53 9.392 -3.011 -4.960 1.00 0.00 O ATOM 734 CB SER A 53 10.916 -2.072 -2.179 1.00 0.00 C ATOM 735 OG SER A 53 12.105 -2.592 -2.750 1.00 0.00 O ATOM 0 H SER A 53 9.295 -0.286 -1.660 1.00 0.00 H new ATOM 0 HA SER A 53 10.646 -1.023 -4.035 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.167 -1.324 -1.427 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.375 -2.869 -1.669 1.00 0.00 H new ATOM 0 HG SER A 53 12.661 -2.986 -2.046 1.00 0.00 H new ATOM 741 N CYS A 54 8.053 -2.860 -3.158 1.00 0.00 N ATOM 742 CA CYS A 54 7.114 -3.869 -3.634 1.00 0.00 C ATOM 743 C CYS A 54 5.903 -3.216 -4.293 1.00 0.00 C ATOM 744 O CYS A 54 4.826 -3.808 -4.361 1.00 0.00 O ATOM 745 CB CYS A 54 6.660 -4.760 -2.476 1.00 0.00 C ATOM 746 SG CYS A 54 8.017 -5.643 -1.641 1.00 0.00 S ATOM 0 H CYS A 54 7.815 -2.457 -2.252 1.00 0.00 H new ATOM 0 HA CYS A 54 7.624 -4.482 -4.377 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.135 -4.146 -1.744 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.943 -5.490 -2.853 1.00 0.00 H new ATOM 0 HG CYS A 54 8.008 -6.892 -2.001 1.00 0.00 H new ATOM 751 N SER A 55 6.088 -1.992 -4.778 1.00 0.00 N ATOM 752 CA SER A 55 5.010 -1.257 -5.429 1.00 0.00 C ATOM 753 C SER A 55 4.745 -1.806 -6.828 1.00 0.00 C ATOM 754 O SER A 55 3.620 -1.755 -7.324 1.00 0.00 O ATOM 755 CB SER A 55 5.355 0.231 -5.510 1.00 0.00 C ATOM 756 OG SER A 55 6.378 0.467 -6.461 1.00 0.00 O ATOM 0 H SER A 55 6.974 -1.489 -4.732 1.00 0.00 H new ATOM 0 HA SER A 55 4.107 -1.381 -4.832 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.465 0.799 -5.780 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.675 0.587 -4.531 1.00 0.00 H new ATOM 0 HG SER A 55 7.247 0.490 -6.008 1.00 0.00 H new ATOM 762 N ASP A 56 5.791 -2.330 -7.458 1.00 0.00 N ATOM 763 CA ASP A 56 5.673 -2.889 -8.799 1.00 0.00 C ATOM 764 C ASP A 56 5.494 -4.403 -8.743 1.00 0.00 C ATOM 765 O ASP A 56 5.588 -5.088 -9.762 1.00 0.00 O ATOM 766 CB ASP A 56 6.908 -2.540 -9.631 1.00 0.00 C ATOM 767 CG ASP A 56 6.998 -1.059 -9.941 1.00 0.00 C ATOM 768 OD1 ASP A 56 6.030 -0.513 -10.511 1.00 0.00 O ATOM 769 OD2 ASP A 56 8.036 -0.446 -9.615 1.00 0.00 O ATOM 0 H ASP A 56 6.729 -2.379 -7.061 1.00 0.00 H new ATOM 0 HA ASP A 56 4.792 -2.454 -9.271 1.00 0.00 H new ATOM 0 HB2 ASP A 56 7.804 -2.851 -9.094 1.00 0.00 H new ATOM 0 HB3 ASP A 56 6.885 -3.103 -10.564 1.00 0.00 H new ATOM 774 N CYS A 57 5.237 -4.919 -7.546 1.00 0.00 N ATOM 775 CA CYS A 57 5.047 -6.353 -7.356 1.00 0.00 C ATOM 776 C CYS A 57 3.578 -6.732 -7.514 1.00 0.00 C ATOM 777 O CYS A 57 2.692 -5.883 -7.411 1.00 0.00 O ATOM 778 CB CYS A 57 5.550 -6.776 -5.975 1.00 0.00 C ATOM 779 SG CYS A 57 7.304 -7.214 -5.930 1.00 0.00 S ATOM 0 H CYS A 57 5.155 -4.366 -6.693 1.00 0.00 H new ATOM 0 HA CYS A 57 5.622 -6.876 -8.120 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.371 -5.964 -5.271 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.965 -7.629 -5.633 1.00 0.00 H new ATOM 0 HG CYS A 57 7.635 -7.556 -4.720 1.00 0.00 H new ATOM 785 N LEU A 58 3.327 -8.012 -7.767 1.00 0.00 N ATOM 786 CA LEU A 58 1.965 -8.504 -7.942 1.00 0.00 C ATOM 787 C LEU A 58 1.636 -9.574 -6.906 1.00 0.00 C ATOM 788 O LEU A 58 2.251 -10.641 -6.883 1.00 0.00 O ATOM 789 CB LEU A 58 1.783 -9.070 -9.352 1.00 0.00 C ATOM 790 CG LEU A 58 0.379 -8.953 -9.945 1.00 0.00 C ATOM 791 CD1 LEU A 58 0.001 -7.493 -10.139 1.00 0.00 C ATOM 792 CD2 LEU A 58 0.294 -9.707 -11.265 1.00 0.00 C ATOM 0 H LEU A 58 4.049 -8.728 -7.855 1.00 0.00 H new ATOM 0 HA LEU A 58 1.281 -7.666 -7.803 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.481 -8.563 -10.018 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.063 -10.123 -9.338 1.00 0.00 H new ATOM 0 HG LEU A 58 -0.328 -9.400 -9.246 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -1.002 -7.430 -10.562 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.022 -6.981 -9.177 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.711 -7.020 -10.817 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.712 -9.613 -11.673 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.012 -9.288 -11.970 1.00 0.00 H new ATOM 0 HD23 LEU A 58 0.521 -10.760 -11.098 1.00 0.00 H new ATOM 804 N HIS A 59 0.661 -9.283 -6.051 1.00 0.00 N ATOM 805 CA HIS A 59 0.248 -10.221 -5.014 1.00 0.00 C ATOM 806 C HIS A 59 -1.245 -10.520 -5.115 1.00 0.00 C ATOM 807 O HIS A 59 -2.062 -9.609 -5.249 1.00 0.00 O ATOM 808 CB HIS A 59 0.575 -9.661 -3.629 1.00 0.00 C ATOM 809 CG HIS A 59 0.484 -10.678 -2.534 1.00 0.00 C ATOM 810 ND1 HIS A 59 1.364 -11.733 -2.412 1.00 0.00 N ATOM 811 CD2 HIS A 59 -0.389 -10.797 -1.507 1.00 0.00 C ATOM 812 CE1 HIS A 59 1.035 -12.458 -1.358 1.00 0.00 C ATOM 813 NE2 HIS A 59 -0.025 -11.911 -0.790 1.00 0.00 N ATOM 0 H HIS A 59 0.142 -8.405 -6.056 1.00 0.00 H new ATOM 0 HA HIS A 59 0.798 -11.151 -5.160 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.582 -9.244 -3.643 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -0.107 -8.840 -3.408 1.00 0.00 H new ATOM 0 HD1 HIS A 59 2.147 -11.924 -3.038 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -1.218 -10.139 -1.291 1.00 0.00 H new ATOM 0 HE1 HIS A 59 1.546 -13.347 -1.018 1.00 0.00 H new ATOM 821 N GLU A 60 -1.593 -11.801 -5.050 1.00 0.00 N ATOM 822 CA GLU A 60 -2.988 -12.218 -5.136 1.00 0.00 C ATOM 823 C GLU A 60 -3.376 -13.072 -3.933 1.00 0.00 C ATOM 824 O GLU A 60 -2.810 -14.143 -3.708 1.00 0.00 O ATOM 825 CB GLU A 60 -3.231 -12.999 -6.429 1.00 0.00 C ATOM 826 CG GLU A 60 -3.299 -12.121 -7.667 1.00 0.00 C ATOM 827 CD GLU A 60 -4.204 -12.694 -8.740 1.00 0.00 C ATOM 828 OE1 GLU A 60 -3.739 -13.567 -9.504 1.00 0.00 O ATOM 829 OE2 GLU A 60 -5.376 -12.271 -8.817 1.00 0.00 O ATOM 0 H GLU A 60 -0.929 -12.567 -4.938 1.00 0.00 H new ATOM 0 HA GLU A 60 -3.609 -11.322 -5.139 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -2.434 -13.731 -6.557 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -4.163 -13.556 -6.337 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.657 -11.131 -7.386 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -2.296 -11.994 -8.073 1.00 0.00 H new ATOM 836 N THR A 61 -4.345 -12.591 -3.160 1.00 0.00 N ATOM 837 CA THR A 61 -4.808 -13.308 -1.979 1.00 0.00 C ATOM 838 C THR A 61 -6.306 -13.581 -2.053 1.00 0.00 C ATOM 839 O THR A 61 -6.947 -13.305 -3.067 1.00 0.00 O ATOM 840 CB THR A 61 -4.504 -12.521 -0.689 1.00 0.00 C ATOM 841 OG1 THR A 61 -5.472 -11.482 -0.510 1.00 0.00 O ATOM 842 CG2 THR A 61 -3.108 -11.918 -0.740 1.00 0.00 C ATOM 0 H THR A 61 -4.824 -11.707 -3.331 1.00 0.00 H new ATOM 0 HA THR A 61 -4.270 -14.256 -1.954 1.00 0.00 H new ATOM 0 HB THR A 61 -4.554 -13.212 0.153 1.00 0.00 H new ATOM 0 HG1 THR A 61 -5.273 -10.988 0.312 1.00 0.00 H new ATOM 0 HG21 THR A 61 -2.916 -11.367 0.181 1.00 0.00 H new ATOM 0 HG22 THR A 61 -2.371 -12.714 -0.847 1.00 0.00 H new ATOM 0 HG23 THR A 61 -3.035 -11.240 -1.590 1.00 0.00 H new ATOM 850 N ASP A 62 -6.857 -14.123 -0.973 1.00 0.00 N ATOM 851 CA ASP A 62 -8.281 -14.432 -0.915 1.00 0.00 C ATOM 852 C ASP A 62 -9.108 -13.298 -1.514 1.00 0.00 C ATOM 853 O ASP A 62 -10.002 -13.532 -2.328 1.00 0.00 O ATOM 854 CB ASP A 62 -8.712 -14.684 0.531 1.00 0.00 C ATOM 855 CG ASP A 62 -8.089 -15.939 1.109 1.00 0.00 C ATOM 856 OD1 ASP A 62 -7.890 -16.909 0.348 1.00 0.00 O ATOM 857 OD2 ASP A 62 -7.799 -15.951 2.324 1.00 0.00 O ATOM 0 H ASP A 62 -6.340 -14.358 -0.126 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.456 -15.335 -1.501 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -8.433 -13.827 1.145 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -9.798 -14.768 0.574 1.00 0.00 H new ATOM 862 N ILE A 63 -8.803 -12.071 -1.106 1.00 0.00 N ATOM 863 CA ILE A 63 -9.518 -10.902 -1.603 1.00 0.00 C ATOM 864 C ILE A 63 -8.685 -10.144 -2.632 1.00 0.00 C ATOM 865 O ILE A 63 -9.120 -9.933 -3.765 1.00 0.00 O ATOM 866 CB ILE A 63 -9.894 -9.943 -0.458 1.00 0.00 C ATOM 867 CG1 ILE A 63 -10.679 -10.689 0.623 1.00 0.00 C ATOM 868 CG2 ILE A 63 -10.701 -8.770 -0.993 1.00 0.00 C ATOM 869 CD1 ILE A 63 -11.130 -9.802 1.763 1.00 0.00 C ATOM 0 H ILE A 63 -8.066 -11.861 -0.433 1.00 0.00 H new ATOM 0 HA ILE A 63 -10.430 -11.268 -2.075 1.00 0.00 H new ATOM 0 HB ILE A 63 -8.978 -9.555 -0.013 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -11.553 -11.156 0.169 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -10.059 -11.492 1.022 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -10.959 -8.101 -0.172 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -10.109 -8.228 -1.730 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -11.614 -9.139 -1.461 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -11.680 -10.397 2.492 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -10.259 -9.355 2.243 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -11.776 -9.014 1.377 1.00 0.00 H new ATOM 881 N HIS A 64 -7.484 -9.739 -2.231 1.00 0.00 N ATOM 882 CA HIS A 64 -6.588 -9.007 -3.119 1.00 0.00 C ATOM 883 C HIS A 64 -6.320 -9.800 -4.395 1.00 0.00 C ATOM 884 O HIS A 64 -6.263 -11.030 -4.373 1.00 0.00 O ATOM 885 CB HIS A 64 -5.269 -8.701 -2.408 1.00 0.00 C ATOM 886 CG HIS A 64 -4.369 -7.788 -3.183 1.00 0.00 C ATOM 887 ND1 HIS A 64 -3.063 -7.907 -3.516 1.00 0.00 N flip ATOM 888 CD2 HIS A 64 -4.790 -6.587 -3.712 1.00 0.00 C flip ATOM 889 CE1 HIS A 64 -2.722 -6.787 -4.233 1.00 0.00 C flip ATOM 890 NE2 HIS A 64 -3.782 -6.006 -4.338 1.00 0.00 N flip ATOM 0 H HIS A 64 -7.109 -9.905 -1.297 1.00 0.00 H new ATOM 0 HA HIS A 64 -7.072 -8.069 -3.390 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -5.484 -8.250 -1.439 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -4.744 -9.637 -2.214 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -2.447 -8.684 -3.279 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.788 -6.184 -3.628 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -1.745 -6.578 -4.644 1.00 0.00 H new ATOM 898 N LYS A 65 -6.157 -9.089 -5.505 1.00 0.00 N ATOM 899 CA LYS A 65 -5.894 -9.725 -6.790 1.00 0.00 C ATOM 900 C LYS A 65 -4.924 -8.891 -7.621 1.00 0.00 C ATOM 901 O LYS A 65 -4.472 -7.833 -7.187 1.00 0.00 O ATOM 902 CB LYS A 65 -7.201 -9.924 -7.560 1.00 0.00 C ATOM 903 CG LYS A 65 -8.197 -10.821 -6.846 1.00 0.00 C ATOM 904 CD LYS A 65 -7.712 -12.260 -6.792 1.00 0.00 C ATOM 905 CE LYS A 65 -8.569 -13.103 -5.859 1.00 0.00 C ATOM 906 NZ LYS A 65 -8.503 -14.550 -6.201 1.00 0.00 N ATOM 0 H LYS A 65 -6.202 -8.071 -5.541 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.439 -10.697 -6.600 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.661 -8.952 -7.735 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -6.976 -10.351 -8.537 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -8.359 -10.452 -5.833 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -9.158 -10.779 -7.358 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.732 -12.690 -7.794 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.675 -12.283 -6.456 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -8.238 -12.957 -4.831 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -9.604 -12.764 -5.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -9.100 -15.090 -5.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -8.843 -14.693 -7.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -7.520 -14.880 -6.126 1.00 0.00 H new ATOM 920 N GLU A 66 -4.611 -9.376 -8.819 1.00 0.00 N ATOM 921 CA GLU A 66 -3.695 -8.674 -9.711 1.00 0.00 C ATOM 922 C GLU A 66 -4.383 -7.482 -10.370 1.00 0.00 C ATOM 923 O GLU A 66 -3.758 -6.452 -10.622 1.00 0.00 O ATOM 924 CB GLU A 66 -3.162 -9.626 -10.783 1.00 0.00 C ATOM 925 CG GLU A 66 -4.254 -10.303 -11.594 1.00 0.00 C ATOM 926 CD GLU A 66 -3.721 -10.974 -12.845 1.00 0.00 C ATOM 927 OE1 GLU A 66 -2.723 -11.716 -12.741 1.00 0.00 O ATOM 928 OE2 GLU A 66 -4.304 -10.757 -13.928 1.00 0.00 O ATOM 0 H GLU A 66 -4.978 -10.251 -9.194 1.00 0.00 H new ATOM 0 HA GLU A 66 -2.860 -8.305 -9.115 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -2.511 -9.071 -11.458 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -2.549 -10.390 -10.306 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -4.755 -11.046 -10.973 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -5.004 -9.564 -11.874 1.00 0.00 H new ATOM 935 N ASP A 67 -5.674 -7.631 -10.646 1.00 0.00 N ATOM 936 CA ASP A 67 -6.449 -6.568 -11.275 1.00 0.00 C ATOM 937 C ASP A 67 -6.559 -5.357 -10.353 1.00 0.00 C ATOM 938 O ASP A 67 -6.588 -4.215 -10.813 1.00 0.00 O ATOM 939 CB ASP A 67 -7.845 -7.074 -11.642 1.00 0.00 C ATOM 940 CG ASP A 67 -7.848 -7.890 -12.920 1.00 0.00 C ATOM 941 OD1 ASP A 67 -6.931 -8.719 -13.095 1.00 0.00 O ATOM 942 OD2 ASP A 67 -8.766 -7.699 -13.745 1.00 0.00 O ATOM 0 H ASP A 67 -6.206 -8.478 -10.444 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.931 -6.264 -12.184 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -8.234 -7.682 -10.825 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -8.518 -6.224 -11.755 1.00 0.00 H new ATOM 947 N HIS A 68 -6.622 -5.615 -9.051 1.00 0.00 N ATOM 948 CA HIS A 68 -6.729 -4.546 -8.064 1.00 0.00 C ATOM 949 C HIS A 68 -5.710 -3.445 -8.342 1.00 0.00 C ATOM 950 O HIS A 68 -4.708 -3.672 -9.019 1.00 0.00 O ATOM 951 CB HIS A 68 -6.525 -5.102 -6.655 1.00 0.00 C ATOM 952 CG HIS A 68 -7.649 -5.974 -6.186 1.00 0.00 C ATOM 953 ND1 HIS A 68 -8.046 -6.046 -4.867 1.00 0.00 N ATOM 954 CD2 HIS A 68 -8.464 -6.812 -6.869 1.00 0.00 C ATOM 955 CE1 HIS A 68 -9.054 -6.892 -4.759 1.00 0.00 C ATOM 956 NE2 HIS A 68 -9.328 -7.370 -5.959 1.00 0.00 N ATOM 0 H HIS A 68 -6.601 -6.555 -8.655 1.00 0.00 H new ATOM 0 HA HIS A 68 -7.729 -4.118 -8.136 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.598 -5.674 -6.630 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.406 -4.271 -5.959 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -8.439 -7.006 -7.931 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.567 -7.149 -3.844 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -10.062 -8.044 -6.175 1.00 0.00 H new ATOM 964 N GLN A 69 -5.975 -2.254 -7.817 1.00 0.00 N ATOM 965 CA GLN A 69 -5.081 -1.118 -8.010 1.00 0.00 C ATOM 966 C GLN A 69 -4.427 -0.710 -6.695 1.00 0.00 C ATOM 967 O GLN A 69 -4.894 -1.079 -5.616 1.00 0.00 O ATOM 968 CB GLN A 69 -5.848 0.066 -8.601 1.00 0.00 C ATOM 969 CG GLN A 69 -6.191 -0.103 -10.072 1.00 0.00 C ATOM 970 CD GLN A 69 -4.960 -0.230 -10.947 1.00 0.00 C ATOM 971 OE1 GLN A 69 -4.472 0.756 -11.499 1.00 0.00 O ATOM 972 NE2 GLN A 69 -4.450 -1.449 -11.079 1.00 0.00 N ATOM 0 H GLN A 69 -6.801 -2.050 -7.255 1.00 0.00 H new ATOM 0 HA GLN A 69 -4.298 -1.418 -8.706 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -6.769 0.210 -8.036 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -5.254 0.971 -8.477 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -6.814 -0.989 -10.197 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -6.782 0.751 -10.404 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -4.887 -2.239 -10.603 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -3.622 -1.596 -11.656 1.00 0.00 H new ATOM 981 N LEU A 70 -3.343 0.052 -6.790 1.00 0.00 N ATOM 982 CA LEU A 70 -2.623 0.510 -5.607 1.00 0.00 C ATOM 983 C LEU A 70 -2.526 2.032 -5.584 1.00 0.00 C ATOM 984 O LEU A 70 -2.374 2.669 -6.626 1.00 0.00 O ATOM 985 CB LEU A 70 -1.221 -0.102 -5.570 1.00 0.00 C ATOM 986 CG LEU A 70 -1.153 -1.627 -5.648 1.00 0.00 C ATOM 987 CD1 LEU A 70 0.293 -2.093 -5.724 1.00 0.00 C ATOM 988 CD2 LEU A 70 -1.855 -2.255 -4.453 1.00 0.00 C ATOM 0 H LEU A 70 -2.943 0.366 -7.674 1.00 0.00 H new ATOM 0 HA LEU A 70 -3.178 0.186 -4.726 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.644 0.310 -6.398 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -0.731 0.217 -4.650 1.00 0.00 H new ATOM 0 HG LEU A 70 -1.666 -1.948 -6.555 1.00 0.00 H new ATOM 0 HD11 LEU A 70 0.322 -3.181 -5.779 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.765 -1.672 -6.612 1.00 0.00 H new ATOM 0 HD13 LEU A 70 0.830 -1.760 -4.836 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -1.796 -3.341 -4.526 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -1.372 -1.926 -3.533 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -2.901 -1.948 -4.443 1.00 0.00 H new ATOM 1000 N GLU A 71 -2.614 2.608 -4.389 1.00 0.00 N ATOM 1001 CA GLU A 71 -2.535 4.055 -4.231 1.00 0.00 C ATOM 1002 C GLU A 71 -1.234 4.457 -3.542 1.00 0.00 C ATOM 1003 O GLU A 71 -0.975 4.102 -2.392 1.00 0.00 O ATOM 1004 CB GLU A 71 -3.731 4.569 -3.427 1.00 0.00 C ATOM 1005 CG GLU A 71 -3.672 6.059 -3.133 1.00 0.00 C ATOM 1006 CD GLU A 71 -5.022 6.630 -2.744 1.00 0.00 C ATOM 1007 OE1 GLU A 71 -5.968 6.519 -3.552 1.00 0.00 O ATOM 1008 OE2 GLU A 71 -5.132 7.188 -1.633 1.00 0.00 O ATOM 0 H GLU A 71 -2.740 2.095 -3.517 1.00 0.00 H new ATOM 0 HA GLU A 71 -2.554 4.505 -5.224 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -4.647 4.352 -3.976 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -3.786 4.023 -2.485 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -2.960 6.239 -2.328 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -3.299 6.585 -4.012 1.00 0.00 H new ATOM 1015 N PRO A 72 -0.394 5.216 -4.262 1.00 0.00 N ATOM 1016 CA PRO A 72 0.894 5.683 -3.741 1.00 0.00 C ATOM 1017 C PRO A 72 0.731 6.731 -2.644 1.00 0.00 C ATOM 1018 O PRO A 72 0.497 7.906 -2.926 1.00 0.00 O ATOM 1019 CB PRO A 72 1.573 6.296 -4.969 1.00 0.00 C ATOM 1020 CG PRO A 72 0.449 6.692 -5.863 1.00 0.00 C ATOM 1021 CD PRO A 72 -0.637 5.677 -5.639 1.00 0.00 C ATOM 0 HA PRO A 72 1.463 4.876 -3.280 1.00 0.00 H new ATOM 0 HB2 PRO A 72 2.184 7.156 -4.696 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.233 5.578 -5.456 1.00 0.00 H new ATOM 0 HG2 PRO A 72 0.098 7.697 -5.627 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.765 6.701 -6.906 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -1.628 6.118 -5.746 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -0.574 4.857 -6.354 1.00 0.00 H new ATOM 1029 N ILE A 73 0.856 6.297 -1.395 1.00 0.00 N ATOM 1030 CA ILE A 73 0.723 7.198 -0.257 1.00 0.00 C ATOM 1031 C ILE A 73 2.080 7.745 0.172 1.00 0.00 C ATOM 1032 O ILE A 73 2.826 7.087 0.898 1.00 0.00 O ATOM 1033 CB ILE A 73 0.063 6.495 0.944 1.00 0.00 C ATOM 1034 CG1 ILE A 73 -1.316 5.959 0.554 1.00 0.00 C ATOM 1035 CG2 ILE A 73 -0.048 7.452 2.122 1.00 0.00 C ATOM 1036 CD1 ILE A 73 -1.957 5.105 1.625 1.00 0.00 C ATOM 0 H ILE A 73 1.049 5.327 -1.145 1.00 0.00 H new ATOM 0 HA ILE A 73 0.087 8.022 -0.580 1.00 0.00 H new ATOM 0 HB ILE A 73 0.688 5.653 1.242 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -1.973 6.799 0.329 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -1.224 5.373 -0.360 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -0.516 6.941 2.963 1.00 0.00 H new ATOM 0 HG22 ILE A 73 0.947 7.790 2.411 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -0.654 8.312 1.837 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -2.932 4.760 1.280 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -1.321 4.245 1.834 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -2.081 5.694 2.534 1.00 0.00 H new ATOM 1048 N TYR A 74 2.394 8.954 -0.281 1.00 0.00 N ATOM 1049 CA TYR A 74 3.662 9.591 0.055 1.00 0.00 C ATOM 1050 C TYR A 74 3.735 9.907 1.546 1.00 0.00 C ATOM 1051 O TYR A 74 4.578 9.370 2.265 1.00 0.00 O ATOM 1052 CB TYR A 74 3.845 10.873 -0.759 1.00 0.00 C ATOM 1053 CG TYR A 74 4.197 10.625 -2.209 1.00 0.00 C ATOM 1054 CD1 TYR A 74 3.431 9.771 -2.993 1.00 0.00 C ATOM 1055 CD2 TYR A 74 5.295 11.243 -2.793 1.00 0.00 C ATOM 1056 CE1 TYR A 74 3.748 9.541 -4.318 1.00 0.00 C ATOM 1057 CE2 TYR A 74 5.619 11.019 -4.117 1.00 0.00 C ATOM 1058 CZ TYR A 74 4.843 10.167 -4.875 1.00 0.00 C ATOM 1059 OH TYR A 74 5.164 9.941 -6.194 1.00 0.00 O ATOM 0 H TYR A 74 1.788 9.512 -0.882 1.00 0.00 H new ATOM 0 HA TYR A 74 4.465 8.895 -0.190 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.926 11.458 -0.712 1.00 0.00 H new ATOM 0 HB3 TYR A 74 4.630 11.475 -0.301 1.00 0.00 H new ATOM 0 HD1 TYR A 74 2.573 9.279 -2.559 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.906 11.910 -2.202 1.00 0.00 H new ATOM 0 HE1 TYR A 74 3.142 8.875 -4.914 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.476 11.508 -4.556 1.00 0.00 H new ATOM 0 HH TYR A 74 5.962 10.459 -6.430 1.00 0.00 H new ATOM 1069 N ARG A 75 2.845 10.782 2.002 1.00 0.00 N ATOM 1070 CA ARG A 75 2.807 11.171 3.407 1.00 0.00 C ATOM 1071 C ARG A 75 1.545 10.644 4.083 1.00 0.00 C ATOM 1072 O ARG A 75 0.513 10.459 3.437 1.00 0.00 O ATOM 1073 CB ARG A 75 2.871 12.694 3.538 1.00 0.00 C ATOM 1074 CG ARG A 75 4.206 13.285 3.116 1.00 0.00 C ATOM 1075 CD ARG A 75 4.177 14.805 3.149 1.00 0.00 C ATOM 1076 NE ARG A 75 5.510 15.382 2.999 1.00 0.00 N ATOM 1077 CZ ARG A 75 5.836 16.599 3.419 1.00 0.00 C ATOM 1078 NH1 ARG A 75 4.930 17.364 4.013 1.00 0.00 N ATOM 1079 NH2 ARG A 75 7.071 17.053 3.247 1.00 0.00 N ATOM 0 H ARG A 75 2.141 11.235 1.420 1.00 0.00 H new ATOM 0 HA ARG A 75 3.673 10.734 3.903 1.00 0.00 H new ATOM 0 HB2 ARG A 75 2.080 13.136 2.933 1.00 0.00 H new ATOM 0 HB3 ARG A 75 2.672 12.970 4.574 1.00 0.00 H new ATOM 0 HG2 ARG A 75 4.992 12.920 3.777 1.00 0.00 H new ATOM 0 HG3 ARG A 75 4.453 12.946 2.110 1.00 0.00 H new ATOM 0 HD2 ARG A 75 3.531 15.172 2.351 1.00 0.00 H new ATOM 0 HD3 ARG A 75 3.742 15.139 4.091 1.00 0.00 H new ATOM 0 HE ARG A 75 6.231 14.819 2.547 1.00 0.00 H new ATOM 0 HH11 ARG A 75 3.980 17.018 4.148 1.00 0.00 H new ATOM 0 HH12 ARG A 75 5.183 18.298 4.335 1.00 0.00 H new ATOM 0 HH21 ARG A 75 7.771 16.467 2.792 1.00 0.00 H new ATOM 0 HH22 ARG A 75 7.320 17.988 3.570 1.00 0.00 H new