USER MOD reduce.3.24.130724 H: found=0, std=0, add=422, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 412 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 39 CYS SG : rot -155:sc= -0.381 USER MOD Set 1.2: A 42 CYS SG : rot 34:sc= 0.868 USER MOD Set 1.3: A 64 HIS :FLIP no HE2:sc= -3.72! C(o=-8.5!,f=-7.1!) USER MOD Set 1.4: A 68 HIS : no HD1:sc= -3.86! C(o=-7.1!,f=-8.7!) USER MOD Set 2.1: A 40 GLN : amide:sc= -0.0525 K(o=-0.052,f=-1.5!) USER MOD Set 2.2: A 69 GLN : amide:sc= 0 X(o=-0.052,f=-0.16) USER MOD Set 3.1: A 24 CYS SG : rot 154:sc= -0.279 USER MOD Set 3.2: A 26 ASN :FLIP amide:sc= 0.212 F(o=-12!,f=-5.2) USER MOD Set 3.3: A 27 CYS SG : rot -51:sc= -3.47! USER MOD Set 3.4: A 51 CYS SG : rot -132:sc= -0.654 USER MOD Set 3.5: A 54 CYS SG : rot -105:sc= -0.967 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= 0.923 K(o=0.92,f=-4.4!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= -1.25 K(o=-1.3,f=-6.3!) USER MOD Single : A 38 HIS : no HD1:sc= -2.88 X(o=-2.9,f=-2.8) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot -95:sc= 0.854 USER MOD Single : A 57 CYS SG : rot 180:sc= -0.841 USER MOD Single : A 59 HIS : no HD1:sc= -0.305 X(o=-0.31,f=-0.0034) USER MOD Single : A 61 THR OG1 : rot 180:sc= -0.527 USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N GLN A 18 7.653 7.860 7.726 1.00 0.00 N ATOM 214 CA GLN A 18 7.634 6.594 8.450 1.00 0.00 C ATOM 215 C GLN A 18 6.211 6.215 8.847 1.00 0.00 C ATOM 216 O GLN A 18 5.676 6.717 9.835 1.00 0.00 O ATOM 217 CB GLN A 18 8.517 6.683 9.696 1.00 0.00 C ATOM 218 CG GLN A 18 8.404 8.010 10.429 1.00 0.00 C ATOM 219 CD GLN A 18 8.732 7.892 11.904 1.00 0.00 C ATOM 220 OE1 GLN A 18 7.861 7.599 12.724 1.00 0.00 O ATOM 221 NE2 GLN A 18 9.993 8.121 12.251 1.00 0.00 N ATOM 0 HA GLN A 18 8.025 5.820 7.790 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.250 5.877 10.379 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.556 6.525 9.407 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.076 8.734 9.968 1.00 0.00 H new ATOM 0 HG3 GLN A 18 7.392 8.398 10.316 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.682 8.361 11.539 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.272 8.057 13.230 1.00 0.00 H new ATOM 230 N HIS A 19 5.603 5.325 8.069 1.00 0.00 N ATOM 231 CA HIS A 19 4.241 4.877 8.339 1.00 0.00 C ATOM 232 C HIS A 19 4.230 3.781 9.400 1.00 0.00 C ATOM 233 O HIS A 19 4.729 2.678 9.174 1.00 0.00 O ATOM 234 CB HIS A 19 3.585 4.368 7.056 1.00 0.00 C ATOM 235 CG HIS A 19 3.741 5.299 5.893 1.00 0.00 C ATOM 236 ND1 HIS A 19 2.832 6.293 5.597 1.00 0.00 N ATOM 237 CD2 HIS A 19 4.709 5.384 4.951 1.00 0.00 C ATOM 238 CE1 HIS A 19 3.233 6.948 4.523 1.00 0.00 C ATOM 239 NE2 HIS A 19 4.370 6.416 4.111 1.00 0.00 N ATOM 0 H HIS A 19 6.032 4.900 7.247 1.00 0.00 H new ATOM 0 HA HIS A 19 3.673 5.728 8.715 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.015 3.401 6.797 1.00 0.00 H new ATOM 0 HB3 HIS A 19 2.523 4.205 7.241 1.00 0.00 H new ATOM 0 HD2 HIS A 19 5.585 4.757 4.874 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.719 7.777 4.060 1.00 0.00 H new ATOM 0 HE2 HIS A 19 4.908 6.722 3.301 1.00 0.00 H new ATOM 247 N VAL A 20 3.658 4.092 10.559 1.00 0.00 N ATOM 248 CA VAL A 20 3.582 3.133 11.655 1.00 0.00 C ATOM 249 C VAL A 20 2.242 2.407 11.658 1.00 0.00 C ATOM 250 O VAL A 20 1.193 3.016 11.451 1.00 0.00 O ATOM 251 CB VAL A 20 3.782 3.822 13.018 1.00 0.00 C ATOM 252 CG1 VAL A 20 3.686 2.808 14.148 1.00 0.00 C ATOM 253 CG2 VAL A 20 5.118 4.549 13.056 1.00 0.00 C ATOM 0 H VAL A 20 3.241 5.000 10.763 1.00 0.00 H new ATOM 0 HA VAL A 20 4.383 2.411 11.499 1.00 0.00 H new ATOM 0 HB VAL A 20 2.989 4.558 13.154 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.830 3.313 15.103 1.00 0.00 H new ATOM 0 HG12 VAL A 20 2.703 2.336 14.131 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.456 2.047 14.020 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.243 5.030 14.026 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.926 3.834 12.899 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.144 5.304 12.270 1.00 0.00 H new ATOM 263 N GLY A 21 2.284 1.099 11.893 1.00 0.00 N ATOM 264 CA GLY A 21 1.066 0.310 11.918 1.00 0.00 C ATOM 265 C GLY A 21 0.864 -0.486 10.644 1.00 0.00 C ATOM 266 O GLY A 21 0.346 -1.603 10.676 1.00 0.00 O ATOM 0 H GLY A 21 3.140 0.572 12.067 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.096 -0.372 12.768 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.212 0.970 12.069 1.00 0.00 H new ATOM 270 N PHE A 22 1.271 0.090 9.518 1.00 0.00 N ATOM 271 CA PHE A 22 1.130 -0.572 8.226 1.00 0.00 C ATOM 272 C PHE A 22 2.357 -1.423 7.914 1.00 0.00 C ATOM 273 O PHE A 22 3.492 -0.951 7.994 1.00 0.00 O ATOM 274 CB PHE A 22 0.919 0.463 7.120 1.00 0.00 C ATOM 275 CG PHE A 22 -0.283 1.338 7.338 1.00 0.00 C ATOM 276 CD1 PHE A 22 -1.539 0.929 6.922 1.00 0.00 C ATOM 277 CD2 PHE A 22 -0.155 2.570 7.960 1.00 0.00 C ATOM 278 CE1 PHE A 22 -2.647 1.732 7.122 1.00 0.00 C ATOM 279 CE2 PHE A 22 -1.259 3.376 8.163 1.00 0.00 C ATOM 280 CZ PHE A 22 -2.506 2.957 7.743 1.00 0.00 C ATOM 0 H PHE A 22 1.701 1.014 9.474 1.00 0.00 H new ATOM 0 HA PHE A 22 0.259 -1.226 8.274 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.807 1.091 7.047 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.814 -0.053 6.166 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.655 -0.028 6.436 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.818 2.904 8.290 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.621 1.401 6.793 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.147 4.333 8.650 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.369 3.586 7.900 1.00 0.00 H new ATOM 290 N LYS A 23 2.122 -2.682 7.559 1.00 0.00 N ATOM 291 CA LYS A 23 3.206 -3.601 7.234 1.00 0.00 C ATOM 292 C LYS A 23 3.045 -4.153 5.821 1.00 0.00 C ATOM 293 O LYS A 23 1.978 -4.645 5.453 1.00 0.00 O ATOM 294 CB LYS A 23 3.245 -4.753 8.241 1.00 0.00 C ATOM 295 CG LYS A 23 4.085 -5.933 7.783 1.00 0.00 C ATOM 296 CD LYS A 23 3.231 -7.000 7.119 1.00 0.00 C ATOM 297 CE LYS A 23 3.850 -8.381 7.269 1.00 0.00 C ATOM 298 NZ LYS A 23 2.822 -9.458 7.225 1.00 0.00 N ATOM 0 H LYS A 23 1.189 -3.089 7.489 1.00 0.00 H new ATOM 0 HA LYS A 23 4.145 -3.049 7.286 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.638 -4.384 9.188 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.227 -5.094 8.430 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.847 -5.589 7.084 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.607 -6.363 8.638 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.234 -6.997 7.560 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.112 -6.766 6.061 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.578 -8.541 6.473 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.392 -8.435 8.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.284 -10.384 7.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.142 -9.320 7.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.321 -9.423 6.314 1.00 0.00 H new ATOM 312 N CYS A 24 4.113 -4.070 5.034 1.00 0.00 N ATOM 313 CA CYS A 24 4.092 -4.562 3.661 1.00 0.00 C ATOM 314 C CYS A 24 3.718 -6.041 3.620 1.00 0.00 C ATOM 315 O CYS A 24 4.356 -6.872 4.268 1.00 0.00 O ATOM 316 CB CYS A 24 5.455 -4.350 3.000 1.00 0.00 C ATOM 317 SG CYS A 24 5.490 -4.749 1.223 1.00 0.00 S ATOM 0 H CYS A 24 5.004 -3.667 5.324 1.00 0.00 H new ATOM 0 HA CYS A 24 3.338 -3.999 3.111 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.754 -3.310 3.134 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.195 -4.963 3.514 1.00 0.00 H new ATOM 0 HG CYS A 24 6.422 -4.055 0.641 1.00 0.00 H new ATOM 322 N ASP A 25 2.682 -6.363 2.853 1.00 0.00 N ATOM 323 CA ASP A 25 2.224 -7.741 2.725 1.00 0.00 C ATOM 324 C ASP A 25 3.032 -8.486 1.666 1.00 0.00 C ATOM 325 O ASP A 25 2.654 -9.574 1.235 1.00 0.00 O ATOM 326 CB ASP A 25 0.737 -7.776 2.368 1.00 0.00 C ATOM 327 CG ASP A 25 0.041 -9.010 2.909 1.00 0.00 C ATOM 328 OD1 ASP A 25 -0.291 -9.024 4.113 1.00 0.00 O ATOM 329 OD2 ASP A 25 -0.172 -9.960 2.128 1.00 0.00 O ATOM 0 H ASP A 25 2.143 -5.688 2.310 1.00 0.00 H new ATOM 0 HA ASP A 25 2.371 -8.237 3.684 1.00 0.00 H new ATOM 0 HB2 ASP A 25 0.250 -6.885 2.764 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.626 -7.745 1.284 1.00 0.00 H new ATOM 334 N ASN A 26 4.145 -7.891 1.251 1.00 0.00 N ATOM 335 CA ASN A 26 5.005 -8.497 0.242 1.00 0.00 C ATOM 336 C ASN A 26 6.325 -8.955 0.855 1.00 0.00 C ATOM 337 O ASN A 26 6.585 -10.153 0.971 1.00 0.00 O ATOM 338 CB ASN A 26 5.275 -7.504 -0.891 1.00 0.00 C ATOM 339 CG ASN A 26 6.060 -8.126 -2.030 1.00 0.00 C ATOM 340 OD1 ASN A 26 7.364 -8.286 -1.831 1.00 0.00 O flip ATOM 341 ND2 ASN A 26 5.502 -8.458 -3.076 1.00 0.00 N flip ATOM 0 H ASN A 26 4.473 -6.990 1.598 1.00 0.00 H new ATOM 0 HA ASN A 26 4.490 -9.369 -0.161 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.327 -7.125 -1.272 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.826 -6.649 -0.498 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.498 -8.317 -3.185 1.00 0.00 H new ATOM 0 HD22 ASN A 26 6.044 -8.875 -3.833 1.00 0.00 H new ATOM 348 N CYS A 27 7.154 -7.994 1.247 1.00 0.00 N ATOM 349 CA CYS A 27 8.447 -8.298 1.849 1.00 0.00 C ATOM 350 C CYS A 27 8.329 -8.402 3.367 1.00 0.00 C ATOM 351 O CYS A 27 9.117 -9.089 4.016 1.00 0.00 O ATOM 352 CB CYS A 27 9.470 -7.222 1.479 1.00 0.00 C ATOM 353 SG CYS A 27 9.104 -5.577 2.171 1.00 0.00 S ATOM 0 H CYS A 27 6.954 -6.998 1.159 1.00 0.00 H new ATOM 0 HA CYS A 27 8.784 -9.260 1.461 1.00 0.00 H new ATOM 0 HB2 CYS A 27 10.455 -7.538 1.824 1.00 0.00 H new ATOM 0 HB3 CYS A 27 9.522 -7.144 0.393 1.00 0.00 H new ATOM 0 HG CYS A 27 7.876 -5.253 1.894 1.00 0.00 H new ATOM 358 N GLY A 28 7.338 -7.715 3.927 1.00 0.00 N ATOM 359 CA GLY A 28 7.134 -7.744 5.364 1.00 0.00 C ATOM 360 C GLY A 28 7.856 -6.616 6.074 1.00 0.00 C ATOM 361 O GLY A 28 8.132 -6.704 7.271 1.00 0.00 O ATOM 0 H GLY A 28 6.673 -7.139 3.411 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.067 -7.680 5.578 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.482 -8.699 5.758 1.00 0.00 H new ATOM 365 N ILE A 29 8.163 -5.555 5.336 1.00 0.00 N ATOM 366 CA ILE A 29 8.857 -4.405 5.903 1.00 0.00 C ATOM 367 C ILE A 29 7.908 -3.540 6.725 1.00 0.00 C ATOM 368 O ILE A 29 6.958 -2.967 6.193 1.00 0.00 O ATOM 369 CB ILE A 29 9.503 -3.540 4.806 1.00 0.00 C ATOM 370 CG1 ILE A 29 10.269 -2.372 5.431 1.00 0.00 C ATOM 371 CG2 ILE A 29 8.443 -3.029 3.841 1.00 0.00 C ATOM 372 CD1 ILE A 29 11.464 -1.927 4.617 1.00 0.00 C ATOM 0 H ILE A 29 7.942 -5.468 4.344 1.00 0.00 H new ATOM 0 HA ILE A 29 9.640 -4.798 6.552 1.00 0.00 H new ATOM 0 HB ILE A 29 10.209 -4.155 4.248 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.590 -1.528 5.556 1.00 0.00 H new ATOM 0 HG13 ILE A 29 10.605 -2.660 6.427 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.916 -2.419 3.071 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.938 -3.875 3.375 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.715 -2.427 4.385 1.00 0.00 H new ATOM 0 HD11 ILE A 29 11.958 -1.096 5.121 1.00 0.00 H new ATOM 0 HD12 ILE A 29 12.163 -2.757 4.514 1.00 0.00 H new ATOM 0 HD13 ILE A 29 11.133 -1.607 3.629 1.00 0.00 H new ATOM 384 N GLU A 30 8.174 -3.449 8.024 1.00 0.00 N ATOM 385 CA GLU A 30 7.343 -2.651 8.919 1.00 0.00 C ATOM 386 C GLU A 30 8.173 -2.075 10.063 1.00 0.00 C ATOM 387 O GLU A 30 8.998 -2.757 10.670 1.00 0.00 O ATOM 388 CB GLU A 30 6.200 -3.500 9.481 1.00 0.00 C ATOM 389 CG GLU A 30 5.620 -2.958 10.776 1.00 0.00 C ATOM 390 CD GLU A 30 4.646 -3.921 11.427 1.00 0.00 C ATOM 391 OE1 GLU A 30 5.108 -4.858 12.112 1.00 0.00 O ATOM 392 OE2 GLU A 30 3.424 -3.738 11.253 1.00 0.00 O ATOM 0 H GLU A 30 8.957 -3.917 8.480 1.00 0.00 H new ATOM 0 HA GLU A 30 6.924 -1.824 8.345 1.00 0.00 H new ATOM 0 HB2 GLU A 30 5.407 -3.565 8.736 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.561 -4.514 9.651 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.432 -2.743 11.471 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.113 -2.014 10.576 1.00 0.00 H new ATOM 399 N PRO A 31 7.950 -0.787 10.364 1.00 0.00 N ATOM 400 CA PRO A 31 6.971 0.036 9.648 1.00 0.00 C ATOM 401 C PRO A 31 7.406 0.343 8.219 1.00 0.00 C ATOM 402 O PRO A 31 8.578 0.193 7.871 1.00 0.00 O ATOM 403 CB PRO A 31 6.912 1.321 10.477 1.00 0.00 C ATOM 404 CG PRO A 31 8.233 1.390 11.162 1.00 0.00 C ATOM 405 CD PRO A 31 8.638 -0.034 11.426 1.00 0.00 C ATOM 0 HA PRO A 31 6.010 -0.468 9.550 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.748 2.193 9.844 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.094 1.291 11.197 1.00 0.00 H new ATOM 0 HG2 PRO A 31 8.970 1.896 10.538 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.161 1.954 12.092 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.719 -0.161 11.372 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.327 -0.363 12.418 1.00 0.00 H new ATOM 413 N ILE A 32 6.456 0.775 7.396 1.00 0.00 N ATOM 414 CA ILE A 32 6.743 1.105 6.005 1.00 0.00 C ATOM 415 C ILE A 32 7.266 2.531 5.876 1.00 0.00 C ATOM 416 O ILE A 32 6.650 3.475 6.369 1.00 0.00 O ATOM 417 CB ILE A 32 5.494 0.946 5.120 1.00 0.00 C ATOM 418 CG1 ILE A 32 4.985 -0.496 5.171 1.00 0.00 C ATOM 419 CG2 ILE A 32 5.804 1.353 3.687 1.00 0.00 C ATOM 420 CD1 ILE A 32 3.567 -0.656 4.669 1.00 0.00 C ATOM 0 H ILE A 32 5.482 0.905 7.668 1.00 0.00 H new ATOM 0 HA ILE A 32 7.509 0.407 5.666 1.00 0.00 H new ATOM 0 HB ILE A 32 4.711 1.601 5.502 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.645 -1.127 4.576 1.00 0.00 H new ATOM 0 HG13 ILE A 32 5.041 -0.856 6.198 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.911 1.235 3.074 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.124 2.395 3.666 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.600 0.721 3.293 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.274 -1.704 4.735 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.895 -0.052 5.279 1.00 0.00 H new ATOM 0 HD13 ILE A 32 3.509 -0.327 3.631 1.00 0.00 H new ATOM 432 N GLN A 33 8.406 2.679 5.208 1.00 0.00 N ATOM 433 CA GLN A 33 9.011 3.991 5.013 1.00 0.00 C ATOM 434 C GLN A 33 8.812 4.475 3.580 1.00 0.00 C ATOM 435 O GLN A 33 8.724 3.674 2.650 1.00 0.00 O ATOM 436 CB GLN A 33 10.504 3.942 5.344 1.00 0.00 C ATOM 437 CG GLN A 33 10.799 3.436 6.747 1.00 0.00 C ATOM 438 CD GLN A 33 10.558 4.489 7.810 1.00 0.00 C ATOM 439 OE1 GLN A 33 10.481 5.682 7.513 1.00 0.00 O ATOM 440 NE2 GLN A 33 10.435 4.053 9.059 1.00 0.00 N ATOM 0 H GLN A 33 8.928 1.907 4.793 1.00 0.00 H new ATOM 0 HA GLN A 33 8.519 4.693 5.686 1.00 0.00 H new ATOM 0 HB2 GLN A 33 11.007 3.299 4.622 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.926 4.941 5.230 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.175 2.567 6.954 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.836 3.104 6.799 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.506 3.056 9.260 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.270 4.716 9.817 1.00 0.00 H new ATOM 449 N GLY A 34 8.741 5.792 3.409 1.00 0.00 N ATOM 450 CA GLY A 34 8.553 6.359 2.087 1.00 0.00 C ATOM 451 C GLY A 34 7.091 6.432 1.691 1.00 0.00 C ATOM 452 O GLY A 34 6.290 7.080 2.364 1.00 0.00 O ATOM 0 H GLY A 34 8.810 6.476 4.163 1.00 0.00 H new ATOM 0 HA2 GLY A 34 8.984 7.360 2.059 1.00 0.00 H new ATOM 0 HA3 GLY A 34 9.095 5.758 1.357 1.00 0.00 H new ATOM 456 N VAL A 35 6.743 5.767 0.593 1.00 0.00 N ATOM 457 CA VAL A 35 5.369 5.760 0.108 1.00 0.00 C ATOM 458 C VAL A 35 4.702 4.413 0.365 1.00 0.00 C ATOM 459 O VAL A 35 5.256 3.363 0.041 1.00 0.00 O ATOM 460 CB VAL A 35 5.304 6.072 -1.399 1.00 0.00 C ATOM 461 CG1 VAL A 35 3.877 5.945 -1.911 1.00 0.00 C ATOM 462 CG2 VAL A 35 5.857 7.462 -1.679 1.00 0.00 C ATOM 0 H VAL A 35 7.394 5.227 0.023 1.00 0.00 H new ATOM 0 HA VAL A 35 4.836 6.537 0.656 1.00 0.00 H new ATOM 0 HB VAL A 35 5.920 5.346 -1.929 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.852 6.169 -2.977 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.520 4.928 -1.745 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.235 6.646 -1.378 1.00 0.00 H new ATOM 0 HG21 VAL A 35 5.804 7.666 -2.748 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.269 8.203 -1.138 1.00 0.00 H new ATOM 0 HG23 VAL A 35 6.895 7.513 -1.351 1.00 0.00 H new ATOM 472 N ARG A 36 3.509 4.452 0.951 1.00 0.00 N ATOM 473 CA ARG A 36 2.767 3.235 1.253 1.00 0.00 C ATOM 474 C ARG A 36 1.681 2.987 0.210 1.00 0.00 C ATOM 475 O ARG A 36 0.608 3.587 0.262 1.00 0.00 O ATOM 476 CB ARG A 36 2.139 3.327 2.645 1.00 0.00 C ATOM 477 CG ARG A 36 1.224 2.160 2.979 1.00 0.00 C ATOM 478 CD ARG A 36 1.033 2.014 4.481 1.00 0.00 C ATOM 479 NE ARG A 36 0.481 3.224 5.083 1.00 0.00 N ATOM 480 CZ ARG A 36 -0.797 3.574 4.991 1.00 0.00 C ATOM 481 NH1 ARG A 36 -1.651 2.808 4.325 1.00 0.00 N ATOM 482 NH2 ARG A 36 -1.224 4.690 5.567 1.00 0.00 N ATOM 0 H ARG A 36 3.037 5.313 1.226 1.00 0.00 H new ATOM 0 HA ARG A 36 3.466 2.399 1.231 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.933 3.380 3.390 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.572 4.255 2.718 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.256 2.307 2.501 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.644 1.239 2.573 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.368 1.174 4.682 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.990 1.782 4.947 1.00 0.00 H new ATOM 0 HE ARG A 36 1.112 3.834 5.603 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.327 1.948 3.882 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.632 3.079 4.256 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.571 5.281 6.081 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.206 4.957 5.495 1.00 0.00 H new ATOM 496 N TRP A 37 1.968 2.100 -0.736 1.00 0.00 N ATOM 497 CA TRP A 37 1.017 1.773 -1.792 1.00 0.00 C ATOM 498 C TRP A 37 -0.183 1.019 -1.229 1.00 0.00 C ATOM 499 O TRP A 37 -0.128 -0.195 -1.030 1.00 0.00 O ATOM 500 CB TRP A 37 1.696 0.938 -2.879 1.00 0.00 C ATOM 501 CG TRP A 37 2.660 1.724 -3.716 1.00 0.00 C ATOM 502 CD1 TRP A 37 3.986 1.929 -3.464 1.00 0.00 C ATOM 503 CD2 TRP A 37 2.371 2.409 -4.939 1.00 0.00 C ATOM 504 NE1 TRP A 37 4.539 2.701 -4.456 1.00 0.00 N ATOM 505 CE2 TRP A 37 3.569 3.008 -5.374 1.00 0.00 C ATOM 506 CE3 TRP A 37 1.217 2.574 -5.710 1.00 0.00 C ATOM 507 CZ2 TRP A 37 3.644 3.759 -6.544 1.00 0.00 C ATOM 508 CZ3 TRP A 37 1.293 3.320 -6.871 1.00 0.00 C ATOM 509 CH2 TRP A 37 2.500 3.904 -7.280 1.00 0.00 C ATOM 0 H TRP A 37 2.852 1.594 -0.793 1.00 0.00 H new ATOM 0 HA TRP A 37 0.663 2.706 -2.230 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.225 0.107 -2.412 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.932 0.506 -3.526 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.521 1.541 -2.610 1.00 0.00 H new ATOM 0 HE1 TRP A 37 5.514 2.998 -4.502 1.00 0.00 H new ATOM 0 HE3 TRP A 37 0.283 2.127 -5.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 4.573 4.211 -6.859 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 0.407 3.455 -7.474 1.00 0.00 H new ATOM 0 HH2 TRP A 37 2.527 4.479 -8.194 1.00 0.00 H new ATOM 520 N HIS A 38 -1.267 1.745 -0.976 1.00 0.00 N ATOM 521 CA HIS A 38 -2.482 1.143 -0.437 1.00 0.00 C ATOM 522 C HIS A 38 -3.436 0.746 -1.559 1.00 0.00 C ATOM 523 O HIS A 38 -3.822 1.576 -2.383 1.00 0.00 O ATOM 524 CB HIS A 38 -3.176 2.114 0.519 1.00 0.00 C ATOM 525 CG HIS A 38 -4.664 1.946 0.566 1.00 0.00 C ATOM 526 ND1 HIS A 38 -5.290 1.004 1.355 1.00 0.00 N ATOM 527 CD2 HIS A 38 -5.650 2.608 -0.082 1.00 0.00 C ATOM 528 CE1 HIS A 38 -6.598 1.093 1.188 1.00 0.00 C ATOM 529 NE2 HIS A 38 -6.843 2.059 0.321 1.00 0.00 N ATOM 0 H HIS A 38 -1.329 2.751 -1.135 1.00 0.00 H new ATOM 0 HA HIS A 38 -2.200 0.244 0.111 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -2.771 1.976 1.522 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -2.943 3.136 0.219 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -5.523 3.418 -0.785 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.340 0.480 1.677 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -7.767 2.350 0.003 1.00 0.00 H new ATOM 537 N CYS A 39 -3.811 -0.529 -1.586 1.00 0.00 N ATOM 538 CA CYS A 39 -4.718 -1.037 -2.608 1.00 0.00 C ATOM 539 C CYS A 39 -6.013 -0.229 -2.637 1.00 0.00 C ATOM 540 O CYS A 39 -6.511 0.199 -1.597 1.00 0.00 O ATOM 541 CB CYS A 39 -5.031 -2.513 -2.353 1.00 0.00 C ATOM 542 SG CYS A 39 -5.935 -3.327 -3.709 1.00 0.00 S ATOM 0 H CYS A 39 -3.501 -1.229 -0.912 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.227 -0.938 -3.576 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.096 -3.047 -2.182 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.618 -2.596 -1.438 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.596 -4.344 -3.241 1.00 0.00 H new ATOM 547 N GLN A 40 -6.551 -0.027 -3.835 1.00 0.00 N ATOM 548 CA GLN A 40 -7.786 0.730 -3.999 1.00 0.00 C ATOM 549 C GLN A 40 -8.975 -0.205 -4.198 1.00 0.00 C ATOM 550 O GLN A 40 -10.075 0.063 -3.716 1.00 0.00 O ATOM 551 CB GLN A 40 -7.670 1.685 -5.188 1.00 0.00 C ATOM 552 CG GLN A 40 -6.302 2.336 -5.314 1.00 0.00 C ATOM 553 CD GLN A 40 -6.308 3.532 -6.245 1.00 0.00 C ATOM 554 OE1 GLN A 40 -6.011 3.409 -7.434 1.00 0.00 O ATOM 555 NE2 GLN A 40 -6.647 4.699 -5.709 1.00 0.00 N ATOM 0 H GLN A 40 -6.151 -0.377 -4.706 1.00 0.00 H new ATOM 0 HA GLN A 40 -7.950 1.310 -3.091 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -7.889 1.138 -6.105 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -8.427 2.464 -5.093 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -5.961 2.650 -4.327 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.586 1.600 -5.679 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -6.886 4.755 -4.719 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -6.669 5.539 -6.287 1.00 0.00 H new ATOM 564 N ASP A 41 -8.745 -1.303 -4.910 1.00 0.00 N ATOM 565 CA ASP A 41 -9.797 -2.278 -5.172 1.00 0.00 C ATOM 566 C ASP A 41 -10.277 -2.921 -3.875 1.00 0.00 C ATOM 567 O ASP A 41 -11.468 -2.899 -3.562 1.00 0.00 O ATOM 568 CB ASP A 41 -9.294 -3.356 -6.134 1.00 0.00 C ATOM 569 CG ASP A 41 -10.421 -4.192 -6.707 1.00 0.00 C ATOM 570 OD1 ASP A 41 -11.406 -4.439 -5.980 1.00 0.00 O ATOM 571 OD2 ASP A 41 -10.319 -4.599 -7.883 1.00 0.00 O ATOM 0 H ASP A 41 -7.840 -1.540 -5.316 1.00 0.00 H new ATOM 0 HA ASP A 41 -10.637 -1.756 -5.630 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -8.745 -2.884 -6.949 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -8.592 -4.006 -5.612 1.00 0.00 H new ATOM 576 N CYS A 42 -9.343 -3.495 -3.124 1.00 0.00 N ATOM 577 CA CYS A 42 -9.670 -4.146 -1.861 1.00 0.00 C ATOM 578 C CYS A 42 -10.650 -3.301 -1.051 1.00 0.00 C ATOM 579 O CYS A 42 -10.715 -2.079 -1.188 1.00 0.00 O ATOM 580 CB CYS A 42 -8.398 -4.393 -1.046 1.00 0.00 C ATOM 581 SG CYS A 42 -7.461 -5.868 -1.560 1.00 0.00 S ATOM 0 H CYS A 42 -8.353 -3.523 -3.368 1.00 0.00 H new ATOM 0 HA CYS A 42 -10.141 -5.103 -2.085 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -7.752 -3.519 -1.127 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.667 -4.495 0.005 1.00 0.00 H new ATOM 0 HG CYS A 42 -7.571 -6.026 -2.846 1.00 0.00 H new ATOM 586 N PRO A 43 -11.431 -3.967 -0.187 1.00 0.00 N ATOM 587 CA PRO A 43 -12.421 -3.298 0.662 1.00 0.00 C ATOM 588 C PRO A 43 -11.772 -2.450 1.750 1.00 0.00 C ATOM 589 O PRO A 43 -10.577 -2.556 2.024 1.00 0.00 O ATOM 590 CB PRO A 43 -13.199 -4.461 1.283 1.00 0.00 C ATOM 591 CG PRO A 43 -12.248 -5.608 1.260 1.00 0.00 C ATOM 592 CD PRO A 43 -11.407 -5.424 0.027 1.00 0.00 C ATOM 0 HA PRO A 43 -13.043 -2.605 0.095 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.514 -4.228 2.300 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.101 -4.683 0.713 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.629 -5.619 2.157 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.782 -6.558 1.230 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -10.392 -5.792 0.174 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.821 -5.962 -0.826 1.00 0.00 H new ATOM 600 N PRO A 44 -12.577 -1.586 2.387 1.00 0.00 N ATOM 601 CA PRO A 44 -12.103 -0.703 3.457 1.00 0.00 C ATOM 602 C PRO A 44 -11.755 -1.469 4.729 1.00 0.00 C ATOM 603 O PRO A 44 -11.318 -0.881 5.717 1.00 0.00 O ATOM 604 CB PRO A 44 -13.293 0.228 3.702 1.00 0.00 C ATOM 605 CG PRO A 44 -14.482 -0.552 3.257 1.00 0.00 C ATOM 606 CD PRO A 44 -14.013 -1.406 2.112 1.00 0.00 C ATOM 0 HA PRO A 44 -11.187 -0.182 3.180 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -13.371 0.503 4.754 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -13.193 1.155 3.137 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.871 -1.167 4.068 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.289 0.111 2.944 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -14.539 -2.360 2.081 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -14.180 -0.918 1.152 1.00 0.00 H new ATOM 614 N GLU A 45 -11.952 -2.783 4.696 1.00 0.00 N ATOM 615 CA GLU A 45 -11.659 -3.628 5.847 1.00 0.00 C ATOM 616 C GLU A 45 -10.447 -4.516 5.577 1.00 0.00 C ATOM 617 O GLU A 45 -9.674 -4.822 6.484 1.00 0.00 O ATOM 618 CB GLU A 45 -12.871 -4.494 6.195 1.00 0.00 C ATOM 619 CG GLU A 45 -14.035 -3.708 6.775 1.00 0.00 C ATOM 620 CD GLU A 45 -14.898 -4.542 7.701 1.00 0.00 C ATOM 621 OE1 GLU A 45 -14.378 -5.011 8.735 1.00 0.00 O ATOM 622 OE2 GLU A 45 -16.094 -4.726 7.392 1.00 0.00 O ATOM 0 H GLU A 45 -12.313 -3.285 3.885 1.00 0.00 H new ATOM 0 HA GLU A 45 -11.431 -2.978 6.692 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -13.206 -5.013 5.297 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -12.567 -5.258 6.910 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -13.651 -2.846 7.321 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -14.649 -3.322 5.961 1.00 0.00 H new ATOM 629 N MET A 46 -10.290 -4.925 4.322 1.00 0.00 N ATOM 630 CA MET A 46 -9.172 -5.777 3.932 1.00 0.00 C ATOM 631 C MET A 46 -8.142 -4.988 3.130 1.00 0.00 C ATOM 632 O MET A 46 -7.451 -5.542 2.274 1.00 0.00 O ATOM 633 CB MET A 46 -9.673 -6.967 3.110 1.00 0.00 C ATOM 634 CG MET A 46 -8.660 -8.094 2.994 1.00 0.00 C ATOM 635 SD MET A 46 -8.757 -9.258 4.368 1.00 0.00 S ATOM 636 CE MET A 46 -7.120 -9.984 4.312 1.00 0.00 C ATOM 0 H MET A 46 -10.921 -4.681 3.559 1.00 0.00 H new ATOM 0 HA MET A 46 -8.695 -6.146 4.840 1.00 0.00 H new ATOM 0 HB2 MET A 46 -10.585 -7.354 3.565 1.00 0.00 H new ATOM 0 HB3 MET A 46 -9.937 -6.622 2.110 1.00 0.00 H new ATOM 0 HG2 MET A 46 -8.822 -8.628 2.058 1.00 0.00 H new ATOM 0 HG3 MET A 46 -7.656 -7.672 2.950 1.00 0.00 H new ATOM 0 HE1 MET A 46 -7.024 -10.727 5.104 1.00 0.00 H new ATOM 0 HE2 MET A 46 -6.967 -10.463 3.345 1.00 0.00 H new ATOM 0 HE3 MET A 46 -6.371 -9.205 4.453 1.00 0.00 H new ATOM 646 N SER A 47 -8.044 -3.693 3.412 1.00 0.00 N ATOM 647 CA SER A 47 -7.100 -2.828 2.714 1.00 0.00 C ATOM 648 C SER A 47 -5.672 -3.340 2.875 1.00 0.00 C ATOM 649 O SER A 47 -5.275 -3.779 3.955 1.00 0.00 O ATOM 650 CB SER A 47 -7.203 -1.396 3.242 1.00 0.00 C ATOM 651 OG SER A 47 -7.169 -1.370 4.658 1.00 0.00 O ATOM 0 H SER A 47 -8.607 -3.220 4.119 1.00 0.00 H new ATOM 0 HA SER A 47 -7.353 -2.836 1.654 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.382 -0.799 2.845 1.00 0.00 H new ATOM 0 HB3 SER A 47 -8.128 -0.941 2.889 1.00 0.00 H new ATOM 0 HG SER A 47 -7.235 -0.443 4.970 1.00 0.00 H new ATOM 657 N LEU A 48 -4.904 -3.281 1.792 1.00 0.00 N ATOM 658 CA LEU A 48 -3.519 -3.739 1.811 1.00 0.00 C ATOM 659 C LEU A 48 -2.556 -2.563 1.687 1.00 0.00 C ATOM 660 O LEU A 48 -2.953 -1.458 1.315 1.00 0.00 O ATOM 661 CB LEU A 48 -3.275 -4.734 0.676 1.00 0.00 C ATOM 662 CG LEU A 48 -3.756 -6.165 0.923 1.00 0.00 C ATOM 663 CD1 LEU A 48 -3.411 -7.056 -0.260 1.00 0.00 C ATOM 664 CD2 LEU A 48 -3.150 -6.718 2.204 1.00 0.00 C ATOM 0 H LEU A 48 -5.217 -2.921 0.890 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.338 -4.234 2.765 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.765 -4.357 -0.222 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -2.205 -4.762 0.468 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.840 -6.149 1.035 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.761 -8.070 -0.066 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.894 -6.671 -1.158 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -2.331 -7.066 -0.405 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.503 -7.737 2.363 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -2.063 -6.720 2.121 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -3.449 -6.094 3.047 1.00 0.00 H new ATOM 676 N ASP A 49 -1.288 -2.808 2.001 1.00 0.00 N ATOM 677 CA ASP A 49 -0.267 -1.770 1.921 1.00 0.00 C ATOM 678 C ASP A 49 1.064 -2.352 1.454 1.00 0.00 C ATOM 679 O ASP A 49 1.561 -3.326 2.021 1.00 0.00 O ATOM 680 CB ASP A 49 -0.092 -1.092 3.281 1.00 0.00 C ATOM 681 CG ASP A 49 -1.387 -1.025 4.066 1.00 0.00 C ATOM 682 OD1 ASP A 49 -2.280 -0.247 3.671 1.00 0.00 O ATOM 683 OD2 ASP A 49 -1.508 -1.750 5.076 1.00 0.00 O ATOM 0 H ASP A 49 -0.943 -3.716 2.313 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.594 -1.028 1.193 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.653 -1.636 3.861 1.00 0.00 H new ATOM 0 HB3 ASP A 49 0.293 -0.083 3.134 1.00 0.00 H new ATOM 688 N PHE A 50 1.636 -1.750 0.417 1.00 0.00 N ATOM 689 CA PHE A 50 2.908 -2.209 -0.128 1.00 0.00 C ATOM 690 C PHE A 50 3.941 -1.086 -0.119 1.00 0.00 C ATOM 691 O PHE A 50 3.631 0.061 -0.442 1.00 0.00 O ATOM 692 CB PHE A 50 2.717 -2.731 -1.554 1.00 0.00 C ATOM 693 CG PHE A 50 1.720 -3.849 -1.655 1.00 0.00 C ATOM 694 CD1 PHE A 50 2.101 -5.159 -1.409 1.00 0.00 C ATOM 695 CD2 PHE A 50 0.402 -3.591 -1.996 1.00 0.00 C ATOM 696 CE1 PHE A 50 1.185 -6.190 -1.502 1.00 0.00 C ATOM 697 CE2 PHE A 50 -0.518 -4.618 -2.090 1.00 0.00 C ATOM 698 CZ PHE A 50 -0.126 -5.919 -1.842 1.00 0.00 C ATOM 0 H PHE A 50 1.239 -0.943 -0.063 1.00 0.00 H new ATOM 0 HA PHE A 50 3.274 -3.020 0.502 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.395 -1.909 -2.193 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.677 -3.076 -1.938 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.125 -5.376 -1.142 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.090 -2.576 -2.191 1.00 0.00 H new ATOM 0 HE1 PHE A 50 1.494 -7.207 -1.309 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.542 -4.404 -2.357 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.843 -6.723 -1.914 1.00 0.00 H new ATOM 708 N CYS A 51 5.171 -1.425 0.254 1.00 0.00 N ATOM 709 CA CYS A 51 6.251 -0.447 0.307 1.00 0.00 C ATOM 710 C CYS A 51 6.716 -0.074 -1.097 1.00 0.00 C ATOM 711 O CYS A 51 6.674 -0.894 -2.014 1.00 0.00 O ATOM 712 CB CYS A 51 7.426 -0.998 1.117 1.00 0.00 C ATOM 713 SG CYS A 51 8.329 -2.348 0.292 1.00 0.00 S ATOM 0 H CYS A 51 5.444 -2.370 0.524 1.00 0.00 H new ATOM 0 HA CYS A 51 5.872 0.451 0.795 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.121 -0.185 1.327 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.055 -1.357 2.077 1.00 0.00 H new ATOM 0 HG CYS A 51 8.497 -3.331 1.126 1.00 0.00 H new ATOM 718 N ASP A 52 7.160 1.168 -1.257 1.00 0.00 N ATOM 719 CA ASP A 52 7.636 1.650 -2.548 1.00 0.00 C ATOM 720 C ASP A 52 8.449 0.575 -3.263 1.00 0.00 C ATOM 721 O ASP A 52 8.420 0.473 -4.490 1.00 0.00 O ATOM 722 CB ASP A 52 8.481 2.911 -2.366 1.00 0.00 C ATOM 723 CG ASP A 52 9.517 3.076 -3.461 1.00 0.00 C ATOM 724 OD1 ASP A 52 9.122 3.325 -4.619 1.00 0.00 O ATOM 725 OD2 ASP A 52 10.723 2.957 -3.160 1.00 0.00 O ATOM 0 H ASP A 52 7.200 1.859 -0.508 1.00 0.00 H new ATOM 0 HA ASP A 52 6.768 1.891 -3.161 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.828 3.784 -2.353 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.982 2.873 -1.399 1.00 0.00 H new ATOM 730 N SER A 53 9.176 -0.223 -2.488 1.00 0.00 N ATOM 731 CA SER A 53 10.003 -1.286 -3.048 1.00 0.00 C ATOM 732 C SER A 53 9.137 -2.367 -3.689 1.00 0.00 C ATOM 733 O SER A 53 9.457 -2.880 -4.762 1.00 0.00 O ATOM 734 CB SER A 53 10.884 -1.903 -1.959 1.00 0.00 C ATOM 735 OG SER A 53 12.029 -2.520 -2.520 1.00 0.00 O ATOM 0 H SER A 53 9.209 -0.154 -1.471 1.00 0.00 H new ATOM 0 HA SER A 53 10.640 -0.850 -3.818 1.00 0.00 H new ATOM 0 HB2 SER A 53 11.192 -1.130 -1.254 1.00 0.00 H new ATOM 0 HB3 SER A 53 10.310 -2.638 -1.395 1.00 0.00 H new ATOM 0 HG SER A 53 12.577 -2.905 -1.804 1.00 0.00 H new ATOM 741 N CYS A 54 8.038 -2.707 -3.024 1.00 0.00 N ATOM 742 CA CYS A 54 7.125 -3.726 -3.526 1.00 0.00 C ATOM 743 C CYS A 54 5.939 -3.088 -4.244 1.00 0.00 C ATOM 744 O CYS A 54 4.877 -3.697 -4.373 1.00 0.00 O ATOM 745 CB CYS A 54 6.626 -4.605 -2.377 1.00 0.00 C ATOM 746 SG CYS A 54 7.947 -5.504 -1.502 1.00 0.00 S ATOM 0 H CYS A 54 7.758 -2.291 -2.136 1.00 0.00 H new ATOM 0 HA CYS A 54 7.669 -4.345 -4.239 1.00 0.00 H new ATOM 0 HB2 CYS A 54 6.091 -3.980 -1.662 1.00 0.00 H new ATOM 0 HB3 CYS A 54 5.909 -5.326 -2.770 1.00 0.00 H new ATOM 0 HG CYS A 54 7.922 -6.757 -1.848 1.00 0.00 H new ATOM 751 N SER A 55 6.129 -1.858 -4.710 1.00 0.00 N ATOM 752 CA SER A 55 5.075 -1.135 -5.412 1.00 0.00 C ATOM 753 C SER A 55 4.809 -1.755 -6.780 1.00 0.00 C ATOM 754 O SER A 55 3.660 -1.872 -7.208 1.00 0.00 O ATOM 755 CB SER A 55 5.458 0.338 -5.573 1.00 0.00 C ATOM 756 OG SER A 55 6.506 0.492 -6.514 1.00 0.00 O ATOM 0 H SER A 55 7.003 -1.341 -4.614 1.00 0.00 H new ATOM 0 HA SER A 55 4.164 -1.204 -4.818 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.588 0.910 -5.896 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.767 0.744 -4.610 1.00 0.00 H new ATOM 0 HG SER A 55 7.366 0.520 -6.044 1.00 0.00 H new ATOM 762 N ASP A 56 5.878 -2.152 -7.461 1.00 0.00 N ATOM 763 CA ASP A 56 5.762 -2.762 -8.780 1.00 0.00 C ATOM 764 C ASP A 56 5.627 -4.277 -8.668 1.00 0.00 C ATOM 765 O ASP A 56 5.798 -5.000 -9.651 1.00 0.00 O ATOM 766 CB ASP A 56 6.977 -2.407 -9.638 1.00 0.00 C ATOM 767 CG ASP A 56 6.775 -2.755 -11.100 1.00 0.00 C ATOM 768 OD1 ASP A 56 5.885 -2.153 -11.736 1.00 0.00 O ATOM 769 OD2 ASP A 56 7.508 -3.629 -11.608 1.00 0.00 O ATOM 0 H ASP A 56 6.835 -2.062 -7.121 1.00 0.00 H new ATOM 0 HA ASP A 56 4.864 -2.370 -9.257 1.00 0.00 H new ATOM 0 HB2 ASP A 56 7.184 -1.341 -9.547 1.00 0.00 H new ATOM 0 HB3 ASP A 56 7.852 -2.935 -9.259 1.00 0.00 H new ATOM 774 N CYS A 57 5.321 -4.751 -7.466 1.00 0.00 N ATOM 775 CA CYS A 57 5.165 -6.182 -7.225 1.00 0.00 C ATOM 776 C CYS A 57 3.715 -6.611 -7.422 1.00 0.00 C ATOM 777 O CYS A 57 2.795 -5.800 -7.307 1.00 0.00 O ATOM 778 CB CYS A 57 5.627 -6.535 -5.811 1.00 0.00 C ATOM 779 SG CYS A 57 7.423 -6.621 -5.620 1.00 0.00 S ATOM 0 H CYS A 57 5.176 -4.166 -6.643 1.00 0.00 H new ATOM 0 HA CYS A 57 5.784 -6.717 -7.945 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.234 -5.793 -5.116 1.00 0.00 H new ATOM 0 HB3 CYS A 57 5.196 -7.496 -5.529 1.00 0.00 H new ATOM 0 HG CYS A 57 7.715 -6.924 -4.390 1.00 0.00 H new ATOM 785 N LEU A 58 3.518 -7.890 -7.721 1.00 0.00 N ATOM 786 CA LEU A 58 2.179 -8.428 -7.936 1.00 0.00 C ATOM 787 C LEU A 58 1.849 -9.496 -6.898 1.00 0.00 C ATOM 788 O LEU A 58 2.452 -10.569 -6.881 1.00 0.00 O ATOM 789 CB LEU A 58 2.065 -9.016 -9.343 1.00 0.00 C ATOM 790 CG LEU A 58 0.677 -8.959 -9.984 1.00 0.00 C ATOM 791 CD1 LEU A 58 0.251 -7.516 -10.205 1.00 0.00 C ATOM 792 CD2 LEU A 58 0.663 -9.728 -11.296 1.00 0.00 C ATOM 0 H LEU A 58 4.268 -8.574 -7.820 1.00 0.00 H new ATOM 0 HA LEU A 58 1.464 -7.612 -7.831 1.00 0.00 H new ATOM 0 HB2 LEU A 58 2.765 -8.491 -9.993 1.00 0.00 H new ATOM 0 HB3 LEU A 58 2.384 -10.058 -9.307 1.00 0.00 H new ATOM 0 HG LEU A 58 -0.035 -9.427 -9.305 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.738 -7.495 -10.662 1.00 0.00 H new ATOM 0 HD12 LEU A 58 0.220 -6.995 -9.248 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.965 -7.023 -10.864 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -0.332 -9.676 -11.737 1.00 0.00 H new ATOM 0 HD22 LEU A 58 1.388 -9.290 -11.982 1.00 0.00 H new ATOM 0 HD23 LEU A 58 0.924 -10.770 -11.110 1.00 0.00 H new ATOM 804 N HIS A 59 0.884 -9.196 -6.034 1.00 0.00 N ATOM 805 CA HIS A 59 0.471 -10.131 -4.994 1.00 0.00 C ATOM 806 C HIS A 59 -1.023 -10.429 -5.093 1.00 0.00 C ATOM 807 O HIS A 59 -1.840 -9.516 -5.208 1.00 0.00 O ATOM 808 CB HIS A 59 0.799 -9.567 -3.611 1.00 0.00 C ATOM 809 CG HIS A 59 0.928 -10.617 -2.551 1.00 0.00 C ATOM 810 ND1 HIS A 59 1.977 -11.511 -2.500 1.00 0.00 N ATOM 811 CD2 HIS A 59 0.132 -10.913 -1.497 1.00 0.00 C ATOM 812 CE1 HIS A 59 1.820 -12.311 -1.461 1.00 0.00 C ATOM 813 NE2 HIS A 59 0.709 -11.969 -0.835 1.00 0.00 N ATOM 0 H HIS A 59 0.374 -8.313 -6.034 1.00 0.00 H new ATOM 0 HA HIS A 59 1.020 -11.061 -5.138 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.731 -9.004 -3.669 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.019 -8.863 -3.320 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -0.786 -10.412 -1.227 1.00 0.00 H new ATOM 0 HE1 HIS A 59 2.487 -13.110 -1.172 1.00 0.00 H new ATOM 0 HE2 HIS A 59 0.339 -12.416 0.004 1.00 0.00 H new ATOM 821 N GLU A 60 -1.370 -11.711 -5.049 1.00 0.00 N ATOM 822 CA GLU A 60 -2.765 -12.127 -5.136 1.00 0.00 C ATOM 823 C GLU A 60 -3.145 -13.005 -3.948 1.00 0.00 C ATOM 824 O GLU A 60 -2.579 -14.081 -3.748 1.00 0.00 O ATOM 825 CB GLU A 60 -3.014 -12.883 -6.443 1.00 0.00 C ATOM 826 CG GLU A 60 -3.001 -11.992 -7.674 1.00 0.00 C ATOM 827 CD GLU A 60 -3.887 -12.520 -8.785 1.00 0.00 C ATOM 828 OE1 GLU A 60 -5.013 -12.969 -8.485 1.00 0.00 O ATOM 829 OE2 GLU A 60 -3.454 -12.484 -9.956 1.00 0.00 O ATOM 0 H GLU A 60 -0.705 -12.479 -4.954 1.00 0.00 H new ATOM 0 HA GLU A 60 -3.387 -11.232 -5.118 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -2.254 -13.656 -6.556 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -3.977 -13.390 -6.382 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -3.330 -10.991 -7.397 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -1.979 -11.901 -8.042 1.00 0.00 H new ATOM 836 N THR A 61 -4.109 -12.539 -3.160 1.00 0.00 N ATOM 837 CA THR A 61 -4.565 -13.279 -1.990 1.00 0.00 C ATOM 838 C THR A 61 -6.056 -13.585 -2.080 1.00 0.00 C ATOM 839 O THR A 61 -6.696 -13.308 -3.094 1.00 0.00 O ATOM 840 CB THR A 61 -4.290 -12.500 -0.690 1.00 0.00 C ATOM 841 OG1 THR A 61 -5.100 -11.319 -0.646 1.00 0.00 O ATOM 842 CG2 THR A 61 -2.821 -12.118 -0.588 1.00 0.00 C ATOM 0 H THR A 61 -4.589 -11.652 -3.311 1.00 0.00 H new ATOM 0 HA THR A 61 -4.005 -14.214 -1.970 1.00 0.00 H new ATOM 0 HB THR A 61 -4.541 -13.144 0.153 1.00 0.00 H new ATOM 0 HG1 THR A 61 -4.921 -10.830 0.184 1.00 0.00 H new ATOM 0 HG21 THR A 61 -2.651 -11.569 0.338 1.00 0.00 H new ATOM 0 HG22 THR A 61 -2.209 -13.020 -0.592 1.00 0.00 H new ATOM 0 HG23 THR A 61 -2.548 -11.491 -1.437 1.00 0.00 H new ATOM 850 N ASP A 62 -6.603 -14.158 -1.013 1.00 0.00 N ATOM 851 CA ASP A 62 -8.020 -14.500 -0.971 1.00 0.00 C ATOM 852 C ASP A 62 -8.865 -13.394 -1.595 1.00 0.00 C ATOM 853 O ASP A 62 -9.703 -13.653 -2.460 1.00 0.00 O ATOM 854 CB ASP A 62 -8.464 -14.746 0.471 1.00 0.00 C ATOM 855 CG ASP A 62 -7.744 -15.919 1.107 1.00 0.00 C ATOM 856 OD1 ASP A 62 -6.530 -16.074 0.860 1.00 0.00 O ATOM 857 OD2 ASP A 62 -8.395 -16.683 1.851 1.00 0.00 O ATOM 0 H ASP A 62 -6.087 -14.395 -0.166 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.165 -15.413 -1.549 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -8.282 -13.848 1.062 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -9.538 -14.929 0.491 1.00 0.00 H new ATOM 862 N ILE A 63 -8.640 -12.162 -1.151 1.00 0.00 N ATOM 863 CA ILE A 63 -9.380 -11.018 -1.666 1.00 0.00 C ATOM 864 C ILE A 63 -8.553 -10.240 -2.684 1.00 0.00 C ATOM 865 O ILE A 63 -8.979 -10.037 -3.821 1.00 0.00 O ATOM 866 CB ILE A 63 -9.805 -10.066 -0.533 1.00 0.00 C ATOM 867 CG1 ILE A 63 -10.617 -10.822 0.521 1.00 0.00 C ATOM 868 CG2 ILE A 63 -10.609 -8.901 -1.092 1.00 0.00 C ATOM 869 CD1 ILE A 63 -11.150 -9.936 1.625 1.00 0.00 C ATOM 0 H ILE A 63 -7.951 -11.931 -0.435 1.00 0.00 H new ATOM 0 HA ILE A 63 -10.272 -11.413 -2.152 1.00 0.00 H new ATOM 0 HB ILE A 63 -8.908 -9.669 -0.058 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -11.453 -11.323 0.033 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -9.992 -11.599 0.960 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -10.902 -8.237 -0.278 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -10.000 -8.350 -1.809 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -11.501 -9.280 -1.590 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -11.715 -10.540 2.335 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -10.318 -9.455 2.139 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -11.802 -9.174 1.197 1.00 0.00 H new ATOM 881 N HIS A 64 -7.366 -9.809 -2.268 1.00 0.00 N ATOM 882 CA HIS A 64 -6.476 -9.056 -3.145 1.00 0.00 C ATOM 883 C HIS A 64 -6.143 -9.857 -4.399 1.00 0.00 C ATOM 884 O HIS A 64 -6.060 -11.085 -4.361 1.00 0.00 O ATOM 885 CB HIS A 64 -5.191 -8.685 -2.405 1.00 0.00 C ATOM 886 CG HIS A 64 -4.285 -7.787 -3.191 1.00 0.00 C ATOM 887 ND1 HIS A 64 -2.973 -7.905 -3.501 1.00 0.00 N flip ATOM 888 CD2 HIS A 64 -4.706 -6.603 -3.758 1.00 0.00 C flip ATOM 889 CE1 HIS A 64 -2.629 -6.802 -4.243 1.00 0.00 C flip ATOM 890 NE2 HIS A 64 -3.693 -6.033 -4.385 1.00 0.00 N flip ATOM 0 H HIS A 64 -6.999 -9.968 -1.330 1.00 0.00 H new ATOM 0 HA HIS A 64 -6.989 -8.143 -3.446 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -5.450 -8.195 -1.467 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -4.652 -9.597 -2.149 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -2.355 -8.671 -3.233 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -5.708 -6.204 -3.699 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -1.648 -6.597 -4.645 1.00 0.00 H new ATOM 898 N LYS A 65 -5.952 -9.155 -5.511 1.00 0.00 N ATOM 899 CA LYS A 65 -5.627 -9.800 -6.778 1.00 0.00 C ATOM 900 C LYS A 65 -4.650 -8.952 -7.585 1.00 0.00 C ATOM 901 O LYS A 65 -4.188 -7.911 -7.120 1.00 0.00 O ATOM 902 CB LYS A 65 -6.900 -10.044 -7.591 1.00 0.00 C ATOM 903 CG LYS A 65 -7.956 -10.841 -6.845 1.00 0.00 C ATOM 904 CD LYS A 65 -7.554 -12.298 -6.698 1.00 0.00 C ATOM 905 CE LYS A 65 -8.627 -13.103 -5.981 1.00 0.00 C ATOM 906 NZ LYS A 65 -9.619 -13.676 -6.932 1.00 0.00 N ATOM 0 H LYS A 65 -6.017 -8.138 -5.560 1.00 0.00 H new ATOM 0 HA LYS A 65 -5.154 -10.757 -6.559 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -7.323 -9.083 -7.885 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -6.639 -10.572 -8.508 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -8.113 -10.405 -5.859 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -8.905 -10.776 -7.377 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -7.373 -12.728 -7.683 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -6.617 -12.364 -6.144 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -8.159 -13.909 -5.415 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -9.140 -12.465 -5.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -10.333 -14.217 -6.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -10.084 -12.906 -7.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -9.134 -14.305 -7.603 1.00 0.00 H new ATOM 920 N GLU A 66 -4.340 -9.405 -8.796 1.00 0.00 N ATOM 921 CA GLU A 66 -3.418 -8.686 -9.667 1.00 0.00 C ATOM 922 C GLU A 66 -4.105 -7.489 -10.317 1.00 0.00 C ATOM 923 O GLU A 66 -3.525 -6.408 -10.421 1.00 0.00 O ATOM 924 CB GLU A 66 -2.868 -9.621 -10.747 1.00 0.00 C ATOM 925 CG GLU A 66 -3.943 -10.217 -11.641 1.00 0.00 C ATOM 926 CD GLU A 66 -3.376 -11.158 -12.686 1.00 0.00 C ATOM 927 OE1 GLU A 66 -2.491 -10.727 -13.454 1.00 0.00 O ATOM 928 OE2 GLU A 66 -3.818 -12.325 -12.736 1.00 0.00 O ATOM 0 H GLU A 66 -4.714 -10.266 -9.196 1.00 0.00 H new ATOM 0 HA GLU A 66 -2.592 -8.321 -9.057 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -2.158 -9.071 -11.364 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -2.316 -10.430 -10.269 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -4.665 -10.755 -11.026 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -4.485 -9.412 -12.138 1.00 0.00 H new ATOM 935 N ASP A 67 -5.344 -7.690 -10.754 1.00 0.00 N ATOM 936 CA ASP A 67 -6.111 -6.627 -11.393 1.00 0.00 C ATOM 937 C ASP A 67 -6.259 -5.428 -10.462 1.00 0.00 C ATOM 938 O ASP A 67 -6.267 -4.280 -10.908 1.00 0.00 O ATOM 939 CB ASP A 67 -7.491 -7.143 -11.805 1.00 0.00 C ATOM 940 CG ASP A 67 -8.084 -8.090 -10.781 1.00 0.00 C ATOM 941 OD1 ASP A 67 -7.556 -9.212 -10.633 1.00 0.00 O ATOM 942 OD2 ASP A 67 -9.077 -7.709 -10.126 1.00 0.00 O ATOM 0 H ASP A 67 -5.838 -8.579 -10.677 1.00 0.00 H new ATOM 0 HA ASP A 67 -5.570 -6.307 -12.284 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -8.164 -6.298 -11.947 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.413 -7.653 -12.765 1.00 0.00 H new ATOM 947 N HIS A 68 -6.378 -5.702 -9.167 1.00 0.00 N ATOM 948 CA HIS A 68 -6.526 -4.645 -8.173 1.00 0.00 C ATOM 949 C HIS A 68 -5.517 -3.527 -8.413 1.00 0.00 C ATOM 950 O HIS A 68 -4.448 -3.755 -8.979 1.00 0.00 O ATOM 951 CB HIS A 68 -6.350 -5.213 -6.764 1.00 0.00 C ATOM 952 CG HIS A 68 -7.487 -6.080 -6.321 1.00 0.00 C ATOM 953 ND1 HIS A 68 -7.936 -6.126 -5.018 1.00 0.00 N ATOM 954 CD2 HIS A 68 -8.270 -6.938 -7.017 1.00 0.00 C ATOM 955 CE1 HIS A 68 -8.944 -6.975 -4.931 1.00 0.00 C ATOM 956 NE2 HIS A 68 -9.167 -7.481 -6.130 1.00 0.00 N ATOM 0 H HIS A 68 -6.375 -6.646 -8.781 1.00 0.00 H new ATOM 0 HA HIS A 68 -7.530 -4.230 -8.267 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -5.427 -5.792 -6.727 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.237 -4.388 -6.060 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -8.202 -7.155 -8.073 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.493 -7.215 -4.032 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -9.888 -8.164 -6.360 1.00 0.00 H new ATOM 964 N GLN A 69 -5.865 -2.319 -7.981 1.00 0.00 N ATOM 965 CA GLN A 69 -4.989 -1.166 -8.151 1.00 0.00 C ATOM 966 C GLN A 69 -4.350 -0.766 -6.825 1.00 0.00 C ATOM 967 O GLN A 69 -4.794 -1.191 -5.758 1.00 0.00 O ATOM 968 CB GLN A 69 -5.772 0.015 -8.730 1.00 0.00 C ATOM 969 CG GLN A 69 -5.832 0.019 -10.249 1.00 0.00 C ATOM 970 CD GLN A 69 -6.688 1.144 -10.796 1.00 0.00 C ATOM 971 OE1 GLN A 69 -6.730 2.238 -10.231 1.00 0.00 O ATOM 972 NE2 GLN A 69 -7.376 0.882 -11.900 1.00 0.00 N ATOM 0 H GLN A 69 -6.747 -2.114 -7.511 1.00 0.00 H new ATOM 0 HA GLN A 69 -4.196 -1.444 -8.846 1.00 0.00 H new ATOM 0 HB2 GLN A 69 -6.788 -0.004 -8.335 1.00 0.00 H new ATOM 0 HB3 GLN A 69 -5.315 0.945 -8.390 1.00 0.00 H new ATOM 0 HG2 GLN A 69 -4.822 0.109 -10.648 1.00 0.00 H new ATOM 0 HG3 GLN A 69 -6.228 -0.935 -10.596 1.00 0.00 H new ATOM 0 HE21 GLN A 69 -7.311 -0.038 -12.335 1.00 0.00 H new ATOM 0 HE22 GLN A 69 -7.969 1.601 -12.314 1.00 0.00 H new ATOM 981 N LEU A 70 -3.306 0.052 -6.900 1.00 0.00 N ATOM 982 CA LEU A 70 -2.605 0.508 -5.705 1.00 0.00 C ATOM 983 C LEU A 70 -2.546 2.032 -5.657 1.00 0.00 C ATOM 984 O LEU A 70 -2.483 2.692 -6.694 1.00 0.00 O ATOM 985 CB LEU A 70 -1.189 -0.070 -5.668 1.00 0.00 C ATOM 986 CG LEU A 70 -1.084 -1.592 -5.757 1.00 0.00 C ATOM 987 CD1 LEU A 70 0.373 -2.022 -5.840 1.00 0.00 C ATOM 988 CD2 LEU A 70 -1.767 -2.245 -4.564 1.00 0.00 C ATOM 0 H LEU A 70 -2.926 0.413 -7.775 1.00 0.00 H new ATOM 0 HA LEU A 70 -3.157 0.156 -4.833 1.00 0.00 H new ATOM 0 HB2 LEU A 70 -0.620 0.362 -6.491 1.00 0.00 H new ATOM 0 HB3 LEU A 70 -0.710 0.254 -4.744 1.00 0.00 H new ATOM 0 HG LEU A 70 -1.591 -1.920 -6.665 1.00 0.00 H new ATOM 0 HD11 LEU A 70 0.429 -3.109 -5.903 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.832 -1.583 -6.726 1.00 0.00 H new ATOM 0 HD13 LEU A 70 0.904 -1.682 -4.951 1.00 0.00 H new ATOM 0 HD21 LEU A 70 -1.682 -3.329 -4.644 1.00 0.00 H new ATOM 0 HD22 LEU A 70 -1.289 -1.911 -3.643 1.00 0.00 H new ATOM 0 HD23 LEU A 70 -2.820 -1.964 -4.549 1.00 0.00 H new ATOM 1000 N GLU A 71 -2.565 2.582 -4.447 1.00 0.00 N ATOM 1001 CA GLU A 71 -2.513 4.028 -4.266 1.00 0.00 C ATOM 1002 C GLU A 71 -1.231 4.439 -3.546 1.00 0.00 C ATOM 1003 O GLU A 71 -1.003 4.095 -2.386 1.00 0.00 O ATOM 1004 CB GLU A 71 -3.732 4.510 -3.476 1.00 0.00 C ATOM 1005 CG GLU A 71 -3.707 5.997 -3.166 1.00 0.00 C ATOM 1006 CD GLU A 71 -5.050 6.516 -2.691 1.00 0.00 C ATOM 1007 OE1 GLU A 71 -5.907 6.816 -3.549 1.00 0.00 O ATOM 1008 OE2 GLU A 71 -5.244 6.624 -1.462 1.00 0.00 O ATOM 0 H GLU A 71 -2.616 2.049 -3.579 1.00 0.00 H new ATOM 0 HA GLU A 71 -2.522 4.493 -5.252 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -4.635 4.280 -4.042 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -3.792 3.953 -2.541 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -2.955 6.192 -2.401 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -3.405 6.545 -4.058 1.00 0.00 H new ATOM 1015 N PRO A 72 -0.375 5.194 -4.249 1.00 0.00 N ATOM 1016 CA PRO A 72 0.898 5.670 -3.698 1.00 0.00 C ATOM 1017 C PRO A 72 0.703 6.726 -2.616 1.00 0.00 C ATOM 1018 O PRO A 72 0.477 7.899 -2.914 1.00 0.00 O ATOM 1019 CB PRO A 72 1.607 6.273 -4.913 1.00 0.00 C ATOM 1020 CG PRO A 72 0.507 6.659 -5.841 1.00 0.00 C ATOM 1021 CD PRO A 72 -0.582 5.643 -5.636 1.00 0.00 C ATOM 0 HA PRO A 72 1.458 4.869 -3.215 1.00 0.00 H new ATOM 0 HB2 PRO A 72 2.209 7.137 -4.632 1.00 0.00 H new ATOM 0 HB3 PRO A 72 2.281 5.552 -5.376 1.00 0.00 H new ATOM 0 HG2 PRO A 72 0.148 7.665 -5.624 1.00 0.00 H new ATOM 0 HG3 PRO A 72 0.851 6.659 -6.875 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -1.571 6.081 -5.773 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -0.499 4.817 -6.342 1.00 0.00 H new ATOM 1029 N ILE A 73 0.792 6.302 -1.359 1.00 0.00 N ATOM 1030 CA ILE A 73 0.626 7.213 -0.233 1.00 0.00 C ATOM 1031 C ILE A 73 1.970 7.767 0.227 1.00 0.00 C ATOM 1032 O ILE A 73 2.709 7.105 0.957 1.00 0.00 O ATOM 1033 CB ILE A 73 -0.065 6.519 0.955 1.00 0.00 C ATOM 1034 CG1 ILE A 73 -1.351 5.831 0.494 1.00 0.00 C ATOM 1035 CG2 ILE A 73 -0.362 7.526 2.056 1.00 0.00 C ATOM 1036 CD1 ILE A 73 -2.017 5.007 1.574 1.00 0.00 C ATOM 0 H ILE A 73 0.978 5.334 -1.095 1.00 0.00 H new ATOM 0 HA ILE A 73 -0.003 8.033 -0.579 1.00 0.00 H new ATOM 0 HB ILE A 73 0.607 5.760 1.355 1.00 0.00 H new ATOM 0 HG12 ILE A 73 -2.052 6.588 0.142 1.00 0.00 H new ATOM 0 HG13 ILE A 73 -1.124 5.187 -0.355 1.00 0.00 H new ATOM 0 HG21 ILE A 73 -0.851 7.021 2.889 1.00 0.00 H new ATOM 0 HG22 ILE A 73 0.570 7.975 2.400 1.00 0.00 H new ATOM 0 HG23 ILE A 73 -1.019 8.305 1.669 1.00 0.00 H new ATOM 0 HD11 ILE A 73 -2.922 4.549 1.176 1.00 0.00 H new ATOM 0 HD12 ILE A 73 -1.333 4.227 1.910 1.00 0.00 H new ATOM 0 HD13 ILE A 73 -2.276 5.650 2.415 1.00 0.00 H new ATOM 1048 N TYR A 74 2.280 8.986 -0.202 1.00 0.00 N ATOM 1049 CA TYR A 74 3.535 9.629 0.166 1.00 0.00 C ATOM 1050 C TYR A 74 3.568 9.947 1.658 1.00 0.00 C ATOM 1051 O TYR A 74 4.566 9.701 2.335 1.00 0.00 O ATOM 1052 CB TYR A 74 3.732 10.911 -0.644 1.00 0.00 C ATOM 1053 CG TYR A 74 4.118 10.664 -2.085 1.00 0.00 C ATOM 1054 CD1 TYR A 74 3.363 9.822 -2.892 1.00 0.00 C ATOM 1055 CD2 TYR A 74 5.239 11.271 -2.639 1.00 0.00 C ATOM 1056 CE1 TYR A 74 3.712 9.592 -4.209 1.00 0.00 C ATOM 1057 CE2 TYR A 74 5.594 11.048 -3.955 1.00 0.00 C ATOM 1058 CZ TYR A 74 4.828 10.208 -4.736 1.00 0.00 C ATOM 1059 OH TYR A 74 5.180 9.982 -6.047 1.00 0.00 O ATOM 0 H TYR A 74 1.679 9.548 -0.805 1.00 0.00 H new ATOM 0 HA TYR A 74 4.347 8.937 -0.057 1.00 0.00 H new ATOM 0 HB2 TYR A 74 2.810 11.492 -0.618 1.00 0.00 H new ATOM 0 HB3 TYR A 74 4.504 11.516 -0.169 1.00 0.00 H new ATOM 0 HD1 TYR A 74 2.488 9.339 -2.483 1.00 0.00 H new ATOM 0 HD2 TYR A 74 5.842 11.928 -2.030 1.00 0.00 H new ATOM 0 HE1 TYR A 74 3.114 8.934 -4.822 1.00 0.00 H new ATOM 0 HE2 TYR A 74 6.467 11.529 -4.370 1.00 0.00 H new ATOM 0 HH TYR A 74 5.989 10.492 -6.261 1.00 0.00 H new ATOM 1069 N ARG A 75 2.468 10.496 2.164 1.00 0.00 N ATOM 1070 CA ARG A 75 2.369 10.849 3.575 1.00 0.00 C ATOM 1071 C ARG A 75 1.221 10.098 4.244 1.00 0.00 C ATOM 1072 O ARG A 75 0.194 9.832 3.621 1.00 0.00 O ATOM 1073 CB ARG A 75 2.167 12.357 3.732 1.00 0.00 C ATOM 1074 CG ARG A 75 3.467 13.138 3.839 1.00 0.00 C ATOM 1075 CD ARG A 75 3.930 13.254 5.283 1.00 0.00 C ATOM 1076 NE ARG A 75 4.855 14.368 5.474 1.00 0.00 N ATOM 1077 CZ ARG A 75 5.483 14.614 6.618 1.00 0.00 C ATOM 1078 NH1 ARG A 75 5.287 13.829 7.668 1.00 0.00 N ATOM 1079 NH2 ARG A 75 6.309 15.648 6.713 1.00 0.00 N ATOM 0 H ARG A 75 1.633 10.706 1.617 1.00 0.00 H new ATOM 0 HA ARG A 75 3.301 10.562 4.062 1.00 0.00 H new ATOM 0 HB2 ARG A 75 1.598 12.729 2.880 1.00 0.00 H new ATOM 0 HB3 ARG A 75 1.566 12.544 4.622 1.00 0.00 H new ATOM 0 HG2 ARG A 75 4.238 12.646 3.247 1.00 0.00 H new ATOM 0 HG3 ARG A 75 3.330 14.134 3.419 1.00 0.00 H new ATOM 0 HD2 ARG A 75 3.064 13.387 5.932 1.00 0.00 H new ATOM 0 HD3 ARG A 75 4.414 12.325 5.584 1.00 0.00 H new ATOM 0 HE ARG A 75 5.028 14.991 4.685 1.00 0.00 H new ATOM 0 HH11 ARG A 75 4.652 13.033 7.599 1.00 0.00 H new ATOM 0 HH12 ARG A 75 5.771 14.020 8.545 1.00 0.00 H new ATOM 0 HH21 ARG A 75 6.462 16.254 5.907 1.00 0.00 H new ATOM 0 HH22 ARG A 75 6.791 15.837 7.592 1.00 0.00 H new