USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 338 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 18 CYS SG : rot 25:sc= -3.44! USER MOD Set 1.2: A 21 CYS SG : rot -60:sc= 0.818 USER MOD Set 1.3: A 39 CYS SG : rot 61:sc= -0.777 USER MOD Set 1.4: A 42 CYS SG : rot 171:sc= -0.859 USER MOD Set 2.1: A 33 CYS SG : rot -55:sc= -2.67 USER MOD Set 2.2: A 35 HIS : no HD1:sc= -2.12! C(o=-6.7!,f=-7.7!) USER MOD Set 2.3: A 37 CYS SG : rot -169:sc= 0.0492 USER MOD Set 2.4: A 49 CYS SG : rot -23:sc= -0.888 USER MOD Set 2.5: A 51 MET CE :methyl -136:sc= -0.728 (180deg=-0.459) USER MOD Set 2.6: A 52 CYS SG : rot -50:sc= -0.371 USER MOD Single : A 22 GLN : amide:sc= -3.04 K(o=-3,f=-4) USER MOD Single : A 23 ASN : amide:sc= -0.625 X(o=-0.63,f=-0.98!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN :FLIP amide:sc= -2.09! C(o=-3.9!,f=-2.1!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.403 USER MOD Single : A 44 LYS NZ :NH3+ 144:sc= -0.171 (180deg=-1.38) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.427 X(o=-0.43,f=-0.49) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 GLN : amide:sc= -1.52 K(o=-1.5,f=-3.1!) USER MOD Single : A 57 GLN : amide:sc= -0.0964 X(o=-0.096,f=-0.17) USER MOD Single : A 59 SER OG : rot -170:sc= -0.187 USER MOD ----------------------------------------------------------------- ATOM 211 N CYS A 18 -3.868 -5.822 4.461 1.00 0.00 N ATOM 212 CA CYS A 18 -3.548 -4.570 5.136 1.00 0.00 C ATOM 213 C CYS A 18 -3.404 -4.784 6.640 1.00 0.00 C ATOM 214 O CYS A 18 -3.793 -5.826 7.169 1.00 0.00 O ATOM 215 CB CYS A 18 -4.633 -3.526 4.860 1.00 0.00 C ATOM 216 SG CYS A 18 -4.158 -1.825 5.306 1.00 0.00 S ATOM 0 HA CYS A 18 -2.597 -4.208 4.746 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.889 -3.555 3.801 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.532 -3.797 5.413 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.863 -1.713 5.274 1.00 0.00 H new ATOM 221 N VAL A 19 -2.844 -3.791 7.323 1.00 0.00 N ATOM 222 CA VAL A 19 -2.649 -3.869 8.766 1.00 0.00 C ATOM 223 C VAL A 19 -3.221 -2.640 9.464 1.00 0.00 C ATOM 224 O VAL A 19 -3.677 -2.717 10.606 1.00 0.00 O ATOM 225 CB VAL A 19 -1.158 -4.003 9.125 1.00 0.00 C ATOM 226 CG1 VAL A 19 -0.561 -5.240 8.471 1.00 0.00 C ATOM 227 CG2 VAL A 19 -0.396 -2.752 8.713 1.00 0.00 C ATOM 0 H VAL A 19 -2.517 -2.922 6.900 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.178 -4.758 9.110 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.071 -4.114 10.206 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.493 -5.319 8.736 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.090 -6.127 8.820 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.658 -5.162 7.388 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.656 -2.864 8.974 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.489 -2.607 7.637 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.809 -1.887 9.232 1.00 0.00 H new ATOM 237 N VAL A 20 -3.194 -1.506 8.772 1.00 0.00 N ATOM 238 CA VAL A 20 -3.711 -0.260 9.325 1.00 0.00 C ATOM 239 C VAL A 20 -5.225 -0.319 9.493 1.00 0.00 C ATOM 240 O VAL A 20 -5.780 0.249 10.433 1.00 0.00 O ATOM 241 CB VAL A 20 -3.351 0.942 8.433 1.00 0.00 C ATOM 242 CG1 VAL A 20 -1.860 1.234 8.505 1.00 0.00 C ATOM 243 CG2 VAL A 20 -3.783 0.687 6.996 1.00 0.00 C ATOM 0 H VAL A 20 -2.819 -1.424 7.827 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.245 -0.130 10.302 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.886 1.817 8.800 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.625 2.087 7.868 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.583 1.463 9.534 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.302 0.362 8.164 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.521 1.547 6.379 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.277 -0.200 6.616 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.861 0.532 6.962 1.00 0.00 H new ATOM 253 N CYS A 21 -5.890 -1.011 8.573 1.00 0.00 N ATOM 254 CA CYS A 21 -7.340 -1.146 8.617 1.00 0.00 C ATOM 255 C CYS A 21 -7.748 -2.611 8.750 1.00 0.00 C ATOM 256 O CYS A 21 -8.703 -2.938 9.453 1.00 0.00 O ATOM 257 CB CYS A 21 -7.968 -0.543 7.359 1.00 0.00 C ATOM 258 SG CYS A 21 -7.680 -1.515 5.846 1.00 0.00 S ATOM 0 H CYS A 21 -5.446 -1.487 7.788 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.703 -0.606 9.491 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.042 -0.442 7.514 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.571 0.462 7.214 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.402 -1.613 5.630 1.00 0.00 H new ATOM 263 N GLN A 22 -7.014 -3.486 8.069 1.00 0.00 N ATOM 264 CA GLN A 22 -7.300 -4.916 8.111 1.00 0.00 C ATOM 265 C GLN A 22 -8.734 -5.197 7.678 1.00 0.00 C ATOM 266 O GLN A 22 -9.415 -6.039 8.263 1.00 0.00 O ATOM 267 CB GLN A 22 -7.062 -5.464 9.519 1.00 0.00 C ATOM 268 CG GLN A 22 -5.614 -5.371 9.972 1.00 0.00 C ATOM 269 CD GLN A 22 -4.811 -6.606 9.615 1.00 0.00 C ATOM 270 OE1 GLN A 22 -5.191 -7.373 8.729 1.00 0.00 O ATOM 271 NE2 GLN A 22 -3.693 -6.805 10.303 1.00 0.00 N ATOM 0 H GLN A 22 -6.219 -3.231 7.483 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.626 -5.416 7.416 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -7.690 -4.918 10.223 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.378 -6.507 9.552 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -5.150 -4.496 9.516 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.584 -5.222 11.051 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.416 -6.144 11.029 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.111 -7.619 10.106 1.00 0.00 H new ATOM 280 N ASN A 23 -9.188 -4.488 6.650 1.00 0.00 N ATOM 281 CA ASN A 23 -10.542 -4.662 6.139 1.00 0.00 C ATOM 282 C ASN A 23 -10.539 -4.783 4.618 1.00 0.00 C ATOM 283 O ASN A 23 -11.340 -5.518 4.043 1.00 0.00 O ATOM 284 CB ASN A 23 -11.425 -3.486 6.565 1.00 0.00 C ATOM 285 CG ASN A 23 -12.897 -3.746 6.311 1.00 0.00 C ATOM 286 OD1 ASN A 23 -13.258 -4.662 5.570 1.00 0.00 O ATOM 287 ND2 ASN A 23 -13.756 -2.939 6.922 1.00 0.00 N ATOM 0 H ASN A 23 -8.637 -3.787 6.154 1.00 0.00 H new ATOM 0 HA ASN A 23 -10.946 -5.583 6.559 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.272 -3.286 7.626 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.118 -2.591 6.024 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -14.759 -3.065 6.786 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.413 -2.193 7.527 1.00 0.00 H new ATOM 294 N GLY A 24 -9.631 -4.057 3.974 1.00 0.00 N ATOM 295 CA GLY A 24 -9.539 -4.098 2.526 1.00 0.00 C ATOM 296 C GLY A 24 -8.437 -5.018 2.041 1.00 0.00 C ATOM 297 O GLY A 24 -7.984 -5.898 2.772 1.00 0.00 O ATOM 0 H GLY A 24 -8.957 -3.441 4.429 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.492 -4.429 2.114 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.361 -3.091 2.148 1.00 0.00 H new ATOM 301 N THR A 25 -8.002 -4.815 0.800 1.00 0.00 N ATOM 302 CA THR A 25 -6.947 -5.634 0.217 1.00 0.00 C ATOM 303 C THR A 25 -5.749 -4.783 -0.188 1.00 0.00 C ATOM 304 O THR A 25 -5.879 -3.847 -0.977 1.00 0.00 O ATOM 305 CB THR A 25 -7.454 -6.406 -1.016 1.00 0.00 C ATOM 306 OG1 THR A 25 -8.518 -7.287 -0.640 1.00 0.00 O ATOM 307 CG2 THR A 25 -6.327 -7.208 -1.652 1.00 0.00 C ATOM 0 H THR A 25 -8.365 -4.090 0.180 1.00 0.00 H new ATOM 0 HA THR A 25 -6.640 -6.346 0.983 1.00 0.00 H new ATOM 0 HB THR A 25 -7.822 -5.683 -1.744 1.00 0.00 H new ATOM 0 HG1 THR A 25 -8.835 -7.772 -1.430 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.708 -7.745 -2.521 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.531 -6.532 -1.964 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.935 -7.922 -0.928 1.00 0.00 H new ATOM 315 N VAL A 26 -4.583 -5.113 0.357 1.00 0.00 N ATOM 316 CA VAL A 26 -3.361 -4.379 0.052 1.00 0.00 C ATOM 317 C VAL A 26 -2.936 -4.598 -1.396 1.00 0.00 C ATOM 318 O VAL A 26 -2.674 -5.725 -1.812 1.00 0.00 O ATOM 319 CB VAL A 26 -2.207 -4.795 0.983 1.00 0.00 C ATOM 320 CG1 VAL A 26 -2.381 -4.173 2.360 1.00 0.00 C ATOM 321 CG2 VAL A 26 -2.124 -6.311 1.081 1.00 0.00 C ATOM 0 H VAL A 26 -4.459 -5.885 1.013 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.580 -3.323 0.208 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.271 -4.428 0.561 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.556 -4.478 3.004 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.388 -3.087 2.270 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.323 -4.508 2.794 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.303 -6.588 1.743 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.060 -6.702 1.480 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.949 -6.731 0.090 1.00 0.00 H new ATOM 331 N ASN A 27 -2.869 -3.512 -2.159 1.00 0.00 N ATOM 332 CA ASN A 27 -2.475 -3.586 -3.561 1.00 0.00 C ATOM 333 C ASN A 27 -1.449 -2.508 -3.895 1.00 0.00 C ATOM 334 O ASN A 27 -1.513 -1.881 -4.953 1.00 0.00 O ATOM 335 CB ASN A 27 -3.701 -3.437 -4.465 1.00 0.00 C ATOM 336 CG ASN A 27 -3.384 -3.724 -5.920 1.00 0.00 C ATOM 337 OD1 ASN A 27 -3.524 -2.711 -6.767 1.00 0.00 O flip ATOM 338 ND2 ASN A 27 -3.018 -4.844 -6.278 1.00 0.00 N flip ATOM 0 H ASN A 27 -3.082 -2.570 -1.830 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.020 -4.561 -3.734 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.484 -4.115 -4.126 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.095 -2.425 -4.375 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -2.924 -5.593 -5.592 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.809 -5.022 -7.260 1.00 0.00 H new ATOM 345 N TRP A 28 -0.503 -2.297 -2.987 1.00 0.00 N ATOM 346 CA TRP A 28 0.537 -1.294 -3.185 1.00 0.00 C ATOM 347 C TRP A 28 1.780 -1.631 -2.368 1.00 0.00 C ATOM 348 O TRP A 28 1.748 -1.620 -1.138 1.00 0.00 O ATOM 349 CB TRP A 28 0.019 0.092 -2.800 1.00 0.00 C ATOM 350 CG TRP A 28 -1.051 0.602 -3.717 1.00 0.00 C ATOM 351 CD1 TRP A 28 -2.382 0.300 -3.672 1.00 0.00 C ATOM 352 CD2 TRP A 28 -0.879 1.502 -4.817 1.00 0.00 C ATOM 353 NE1 TRP A 28 -3.048 0.958 -4.677 1.00 0.00 N ATOM 354 CE2 TRP A 28 -2.148 1.703 -5.394 1.00 0.00 C ATOM 355 CE3 TRP A 28 0.223 2.159 -5.370 1.00 0.00 C ATOM 356 CZ2 TRP A 28 -2.343 2.532 -6.495 1.00 0.00 C ATOM 357 CZ3 TRP A 28 0.028 2.982 -6.464 1.00 0.00 C ATOM 358 CH2 TRP A 28 -1.246 3.163 -7.016 1.00 0.00 C ATOM 0 H TRP A 28 -0.435 -2.807 -2.106 1.00 0.00 H new ATOM 0 HA TRP A 28 0.808 -1.291 -4.241 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.371 0.057 -1.783 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.852 0.796 -2.798 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.843 -0.359 -2.952 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.050 0.901 -4.860 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.209 2.027 -4.951 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.325 2.672 -6.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 0.873 3.494 -6.900 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.365 3.813 -7.870 1.00 0.00 H new ATOM 369 N VAL A 29 2.875 -1.931 -3.060 1.00 0.00 N ATOM 370 CA VAL A 29 4.129 -2.269 -2.399 1.00 0.00 C ATOM 371 C VAL A 29 4.905 -1.014 -2.016 1.00 0.00 C ATOM 372 O VAL A 29 5.038 -0.085 -2.815 1.00 0.00 O ATOM 373 CB VAL A 29 5.015 -3.154 -3.295 1.00 0.00 C ATOM 374 CG1 VAL A 29 4.257 -4.395 -3.739 1.00 0.00 C ATOM 375 CG2 VAL A 29 5.512 -2.366 -4.498 1.00 0.00 C ATOM 0 H VAL A 29 2.918 -1.947 -4.079 1.00 0.00 H new ATOM 0 HA VAL A 29 3.871 -2.822 -1.496 1.00 0.00 H new ATOM 0 HB VAL A 29 5.881 -3.474 -2.715 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.900 -5.007 -4.371 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.955 -4.970 -2.863 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.371 -4.099 -4.301 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.137 -3.007 -5.120 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.660 -2.014 -5.080 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.096 -1.511 -4.157 1.00 0.00 H new ATOM 385 N LEU A 30 5.415 -0.992 -0.790 1.00 0.00 N ATOM 386 CA LEU A 30 6.180 0.151 -0.301 1.00 0.00 C ATOM 387 C LEU A 30 7.678 -0.082 -0.473 1.00 0.00 C ATOM 388 O LEU A 30 8.369 -0.470 0.469 1.00 0.00 O ATOM 389 CB LEU A 30 5.859 0.409 1.173 1.00 0.00 C ATOM 390 CG LEU A 30 4.386 0.645 1.508 1.00 0.00 C ATOM 391 CD1 LEU A 30 4.214 0.919 2.993 1.00 0.00 C ATOM 392 CD2 LEU A 30 3.830 1.798 0.683 1.00 0.00 C ATOM 0 H LEU A 30 5.313 -1.751 -0.116 1.00 0.00 H new ATOM 0 HA LEU A 30 5.897 1.025 -0.888 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.211 -0.442 1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.429 1.278 1.502 1.00 0.00 H new ATOM 0 HG LEU A 30 3.827 -0.257 1.259 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.159 1.085 3.213 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.574 0.064 3.565 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.785 1.806 3.268 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.781 1.952 0.934 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.392 2.706 0.901 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.918 1.562 -0.378 1.00 0.00 H new ATOM 404 N LEU A 31 8.172 0.159 -1.682 1.00 0.00 N ATOM 405 CA LEU A 31 9.590 -0.021 -1.979 1.00 0.00 C ATOM 406 C LEU A 31 10.441 0.974 -1.197 1.00 0.00 C ATOM 407 O LEU A 31 9.972 2.032 -0.774 1.00 0.00 O ATOM 408 CB LEU A 31 9.841 0.143 -3.479 1.00 0.00 C ATOM 409 CG LEU A 31 9.466 -1.052 -4.357 1.00 0.00 C ATOM 410 CD1 LEU A 31 9.053 -0.585 -5.744 1.00 0.00 C ATOM 411 CD2 LEU A 31 10.626 -2.033 -4.446 1.00 0.00 C ATOM 0 H LEU A 31 7.613 0.479 -2.473 1.00 0.00 H new ATOM 0 HA LEU A 31 9.874 -1.029 -1.677 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.284 1.013 -3.827 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.899 0.360 -3.628 1.00 0.00 H new ATOM 0 HG LEU A 31 8.618 -1.563 -3.900 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.790 -1.448 -6.355 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.192 0.079 -5.663 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.881 -0.050 -6.209 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.341 -2.877 -5.074 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.492 -1.534 -4.880 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.876 -2.392 -3.448 1.00 0.00 H new ATOM 423 N PRO A 32 11.722 0.630 -1.001 1.00 0.00 N ATOM 424 CA PRO A 32 12.291 -0.626 -1.498 1.00 0.00 C ATOM 425 C PRO A 32 11.748 -1.841 -0.755 1.00 0.00 C ATOM 426 O PRO A 32 11.343 -2.828 -1.370 1.00 0.00 O ATOM 427 CB PRO A 32 13.790 -0.464 -1.239 1.00 0.00 C ATOM 428 CG PRO A 32 13.877 0.502 -0.108 1.00 0.00 C ATOM 429 CD PRO A 32 12.716 1.442 -0.277 1.00 0.00 C ATOM 0 HA PRO A 32 12.043 -0.800 -2.545 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.253 -1.417 -0.982 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.306 -0.087 -2.122 1.00 0.00 H new ATOM 0 HG2 PRO A 32 13.825 -0.014 0.851 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.823 1.043 -0.128 1.00 0.00 H new ATOM 0 HD2 PRO A 32 12.332 1.784 0.684 1.00 0.00 H new ATOM 0 HD3 PRO A 32 12.997 2.331 -0.842 1.00 0.00 H new ATOM 437 N CYS A 33 11.743 -1.764 0.572 1.00 0.00 N ATOM 438 CA CYS A 33 11.251 -2.859 1.400 1.00 0.00 C ATOM 439 C CYS A 33 10.167 -3.648 0.671 1.00 0.00 C ATOM 440 O CYS A 33 10.119 -4.875 0.750 1.00 0.00 O ATOM 441 CB CYS A 33 10.702 -2.318 2.722 1.00 0.00 C ATOM 442 SG CYS A 33 8.911 -1.989 2.705 1.00 0.00 S ATOM 0 H CYS A 33 12.074 -0.955 1.097 1.00 0.00 H new ATOM 0 HA CYS A 33 12.086 -3.529 1.607 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.921 -3.034 3.514 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.227 -1.396 2.971 1.00 0.00 H new ATOM 0 HG CYS A 33 8.627 -1.185 1.724 1.00 0.00 H new ATOM 447 N ARG A 34 9.299 -2.934 -0.038 1.00 0.00 N ATOM 448 CA ARG A 34 8.215 -3.566 -0.780 1.00 0.00 C ATOM 449 C ARG A 34 7.268 -4.302 0.163 1.00 0.00 C ATOM 450 O ARG A 34 7.014 -5.495 -0.004 1.00 0.00 O ATOM 451 CB ARG A 34 8.780 -4.539 -1.817 1.00 0.00 C ATOM 452 CG ARG A 34 7.831 -4.814 -2.973 1.00 0.00 C ATOM 453 CD ARG A 34 8.405 -5.846 -3.931 1.00 0.00 C ATOM 454 NE ARG A 34 7.405 -6.326 -4.882 1.00 0.00 N ATOM 455 CZ ARG A 34 7.403 -7.554 -5.389 1.00 0.00 C ATOM 456 NH1 ARG A 34 8.343 -8.421 -5.038 1.00 0.00 N ATOM 457 NH2 ARG A 34 6.460 -7.916 -6.249 1.00 0.00 N ATOM 0 H ARG A 34 9.325 -1.917 -0.114 1.00 0.00 H new ATOM 0 HA ARG A 34 7.654 -2.785 -1.293 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.713 -4.136 -2.211 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.023 -5.481 -1.325 1.00 0.00 H new ATOM 0 HG2 ARG A 34 6.876 -5.168 -2.585 1.00 0.00 H new ATOM 0 HG3 ARG A 34 7.633 -3.887 -3.511 1.00 0.00 H new ATOM 0 HD2 ARG A 34 9.242 -5.409 -4.475 1.00 0.00 H new ATOM 0 HD3 ARG A 34 8.799 -6.689 -3.363 1.00 0.00 H new ATOM 0 HE ARG A 34 6.668 -5.683 -5.172 1.00 0.00 H new ATOM 0 HH11 ARG A 34 9.070 -8.146 -4.377 1.00 0.00 H new ATOM 0 HH12 ARG A 34 8.339 -9.363 -5.429 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.736 -7.251 -6.521 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.459 -8.859 -6.638 1.00 0.00 H new ATOM 471 N HIS A 35 6.750 -3.583 1.153 1.00 0.00 N ATOM 472 CA HIS A 35 5.830 -4.168 2.123 1.00 0.00 C ATOM 473 C HIS A 35 4.396 -3.734 1.841 1.00 0.00 C ATOM 474 O HIS A 35 3.965 -2.660 2.265 1.00 0.00 O ATOM 475 CB HIS A 35 6.230 -3.764 3.543 1.00 0.00 C ATOM 476 CG HIS A 35 7.497 -4.408 4.014 1.00 0.00 C ATOM 477 ND1 HIS A 35 8.127 -4.056 5.189 1.00 0.00 N ATOM 478 CD2 HIS A 35 8.251 -5.388 3.464 1.00 0.00 C ATOM 479 CE1 HIS A 35 9.215 -4.790 5.340 1.00 0.00 C ATOM 480 NE2 HIS A 35 9.313 -5.607 4.306 1.00 0.00 N ATOM 0 H HIS A 35 6.951 -2.595 1.305 1.00 0.00 H new ATOM 0 HA HIS A 35 5.886 -5.253 2.033 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.345 -2.681 3.585 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.423 -4.026 4.227 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.054 -5.902 2.535 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.907 -4.732 6.168 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.057 -6.289 4.158 1.00 0.00 H new ATOM 488 N THR A 36 3.658 -4.574 1.123 1.00 0.00 N ATOM 489 CA THR A 36 2.273 -4.277 0.783 1.00 0.00 C ATOM 490 C THR A 36 1.376 -4.353 2.014 1.00 0.00 C ATOM 491 O THR A 36 0.635 -5.320 2.195 1.00 0.00 O ATOM 492 CB THR A 36 1.736 -5.244 -0.289 1.00 0.00 C ATOM 493 OG1 THR A 36 2.827 -5.839 -1.002 1.00 0.00 O ATOM 494 CG2 THR A 36 0.823 -4.518 -1.266 1.00 0.00 C ATOM 0 H THR A 36 3.997 -5.467 0.765 1.00 0.00 H new ATOM 0 HA THR A 36 2.257 -3.262 0.386 1.00 0.00 H new ATOM 0 HB THR A 36 1.160 -6.022 0.212 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.478 -6.454 -1.681 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.457 -5.222 -2.013 1.00 0.00 H new ATOM 0 HG22 THR A 36 -0.021 -4.090 -0.726 1.00 0.00 H new ATOM 0 HG23 THR A 36 1.379 -3.721 -1.760 1.00 0.00 H new ATOM 502 N CYS A 37 1.448 -3.328 2.855 1.00 0.00 N ATOM 503 CA CYS A 37 0.641 -3.279 4.070 1.00 0.00 C ATOM 504 C CYS A 37 -0.234 -2.030 4.092 1.00 0.00 C ATOM 505 O CYS A 37 -0.530 -1.484 5.156 1.00 0.00 O ATOM 506 CB CYS A 37 1.542 -3.306 5.306 1.00 0.00 C ATOM 507 SG CYS A 37 1.941 -4.969 5.893 1.00 0.00 S ATOM 0 H CYS A 37 2.056 -2.520 2.719 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.007 -4.155 4.082 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.469 -2.781 5.078 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.054 -2.756 6.110 1.00 0.00 H new ATOM 0 HG CYS A 37 2.507 -4.893 7.061 1.00 0.00 H new ATOM 513 N LEU A 38 -0.645 -1.582 2.911 1.00 0.00 N ATOM 514 CA LEU A 38 -1.486 -0.396 2.793 1.00 0.00 C ATOM 515 C LEU A 38 -2.399 -0.493 1.574 1.00 0.00 C ATOM 516 O LEU A 38 -1.929 -0.619 0.443 1.00 0.00 O ATOM 517 CB LEU A 38 -0.620 0.860 2.696 1.00 0.00 C ATOM 518 CG LEU A 38 0.199 1.209 3.940 1.00 0.00 C ATOM 519 CD1 LEU A 38 1.124 2.382 3.658 1.00 0.00 C ATOM 520 CD2 LEU A 38 -0.720 1.521 5.113 1.00 0.00 C ATOM 0 H LEU A 38 -0.410 -2.022 2.021 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.108 -0.333 3.686 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.065 0.741 1.856 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.267 1.706 2.462 1.00 0.00 H new ATOM 0 HG LEU A 38 0.811 0.346 4.203 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.699 2.616 4.554 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.805 2.122 2.848 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.532 3.251 3.369 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.121 1.767 5.989 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.358 2.368 4.860 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.341 0.652 5.330 1.00 0.00 H new ATOM 532 N CYS A 39 -3.704 -0.434 1.813 1.00 0.00 N ATOM 533 CA CYS A 39 -4.683 -0.515 0.735 1.00 0.00 C ATOM 534 C CYS A 39 -4.539 0.666 -0.220 1.00 0.00 C ATOM 535 O CYS A 39 -3.880 1.658 0.096 1.00 0.00 O ATOM 536 CB CYS A 39 -6.102 -0.550 1.308 1.00 0.00 C ATOM 537 SG CYS A 39 -6.378 -1.876 2.526 1.00 0.00 S ATOM 0 H CYS A 39 -4.109 -0.330 2.743 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.499 -1.435 0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.317 0.410 1.777 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.811 -0.670 0.489 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.572 -1.715 3.533 1.00 0.00 H new ATOM 542 N ASP A 40 -5.158 0.553 -1.390 1.00 0.00 N ATOM 543 CA ASP A 40 -5.100 1.612 -2.391 1.00 0.00 C ATOM 544 C ASP A 40 -5.432 2.966 -1.771 1.00 0.00 C ATOM 545 O ASP A 40 -5.093 4.012 -2.323 1.00 0.00 O ATOM 546 CB ASP A 40 -6.067 1.312 -3.538 1.00 0.00 C ATOM 547 CG ASP A 40 -7.517 1.357 -3.099 1.00 0.00 C ATOM 548 OD1 ASP A 40 -8.009 0.339 -2.568 1.00 0.00 O ATOM 549 OD2 ASP A 40 -8.160 2.411 -3.286 1.00 0.00 O ATOM 0 H ASP A 40 -5.706 -0.261 -1.669 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.084 1.652 -2.783 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.910 2.034 -4.340 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.845 0.327 -3.948 1.00 0.00 H new ATOM 554 N GLY A 41 -6.096 2.937 -0.620 1.00 0.00 N ATOM 555 CA GLY A 41 -6.464 4.168 0.056 1.00 0.00 C ATOM 556 C GLY A 41 -5.606 4.438 1.276 1.00 0.00 C ATOM 557 O GLY A 41 -5.490 5.580 1.722 1.00 0.00 O ATOM 0 H GLY A 41 -6.386 2.083 -0.143 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -6.374 5.002 -0.640 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.511 4.115 0.356 1.00 0.00 H new ATOM 561 N CYS A 42 -5.002 3.386 1.818 1.00 0.00 N ATOM 562 CA CYS A 42 -4.151 3.513 2.995 1.00 0.00 C ATOM 563 C CYS A 42 -2.740 3.939 2.601 1.00 0.00 C ATOM 564 O CYS A 42 -2.093 4.712 3.310 1.00 0.00 O ATOM 565 CB CYS A 42 -4.102 2.190 3.760 1.00 0.00 C ATOM 566 SG CYS A 42 -5.740 1.487 4.135 1.00 0.00 S ATOM 0 H CYS A 42 -5.086 2.435 1.460 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.577 4.281 3.640 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.533 1.466 3.177 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.561 2.343 4.694 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.598 0.285 4.608 1.00 0.00 H new ATOM 571 N VAL A 43 -2.268 3.430 1.468 1.00 0.00 N ATOM 572 CA VAL A 43 -0.934 3.758 0.979 1.00 0.00 C ATOM 573 C VAL A 43 -0.719 5.267 0.939 1.00 0.00 C ATOM 574 O VAL A 43 0.416 5.744 0.935 1.00 0.00 O ATOM 575 CB VAL A 43 -0.693 3.178 -0.427 1.00 0.00 C ATOM 576 CG1 VAL A 43 -1.666 3.782 -1.428 1.00 0.00 C ATOM 577 CG2 VAL A 43 0.746 3.414 -0.861 1.00 0.00 C ATOM 0 H VAL A 43 -2.790 2.788 0.871 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.223 3.311 1.674 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.866 2.102 -0.392 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.480 3.360 -2.416 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.688 3.557 -1.123 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.528 4.863 -1.463 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.899 2.998 -1.857 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.949 4.485 -0.880 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.422 2.929 -0.157 1.00 0.00 H new ATOM 587 N LYS A 44 -1.817 6.015 0.908 1.00 0.00 N ATOM 588 CA LYS A 44 -1.750 7.471 0.871 1.00 0.00 C ATOM 589 C LYS A 44 -1.839 8.056 2.275 1.00 0.00 C ATOM 590 O LYS A 44 -1.314 9.138 2.542 1.00 0.00 O ATOM 591 CB LYS A 44 -2.879 8.030 0.000 1.00 0.00 C ATOM 592 CG LYS A 44 -4.265 7.790 0.574 1.00 0.00 C ATOM 593 CD LYS A 44 -5.218 8.918 0.218 1.00 0.00 C ATOM 594 CE LYS A 44 -6.655 8.426 0.127 1.00 0.00 C ATOM 595 NZ LYS A 44 -6.872 7.566 -1.068 1.00 0.00 N ATOM 0 H LYS A 44 -2.764 5.637 0.908 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.790 7.756 0.440 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.729 9.102 -0.130 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.821 7.577 -0.990 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.658 6.847 0.195 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.200 7.696 1.658 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.149 9.705 0.969 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.922 9.359 -0.734 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.905 7.866 1.028 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -7.330 9.281 0.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.544 6.808 -0.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -7.257 8.141 -1.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.967 7.148 -1.364 1.00 0.00 H new ATOM 609 N TYR A 45 -2.505 7.336 3.171 1.00 0.00 N ATOM 610 CA TYR A 45 -2.663 7.786 4.549 1.00 0.00 C ATOM 611 C TYR A 45 -1.313 7.859 5.256 1.00 0.00 C ATOM 612 O TYR A 45 -1.120 8.664 6.168 1.00 0.00 O ATOM 613 CB TYR A 45 -3.599 6.844 5.311 1.00 0.00 C ATOM 614 CG TYR A 45 -5.064 7.181 5.143 1.00 0.00 C ATOM 615 CD1 TYR A 45 -5.498 8.502 5.144 1.00 0.00 C ATOM 616 CD2 TYR A 45 -6.013 6.180 4.984 1.00 0.00 C ATOM 617 CE1 TYR A 45 -6.834 8.814 4.992 1.00 0.00 C ATOM 618 CE2 TYR A 45 -7.352 6.484 4.830 1.00 0.00 C ATOM 619 CZ TYR A 45 -7.758 7.802 4.835 1.00 0.00 C ATOM 620 OH TYR A 45 -9.091 8.108 4.683 1.00 0.00 O ATOM 0 H TYR A 45 -2.944 6.438 2.968 1.00 0.00 H new ATOM 0 HA TYR A 45 -3.098 8.785 4.531 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -3.428 5.822 4.971 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.347 6.874 6.371 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.778 9.297 5.266 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.699 5.147 4.981 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -7.154 9.845 4.996 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -8.077 5.693 4.706 1.00 0.00 H new ATOM 0 HH TYR A 45 -9.607 7.281 4.583 1.00 0.00 H new ATOM 630 N PHE A 46 -0.381 7.014 4.828 1.00 0.00 N ATOM 631 CA PHE A 46 0.952 6.983 5.419 1.00 0.00 C ATOM 632 C PHE A 46 2.026 7.108 4.343 1.00 0.00 C ATOM 633 O PHE A 46 2.000 6.396 3.340 1.00 0.00 O ATOM 634 CB PHE A 46 1.151 5.687 6.208 1.00 0.00 C ATOM 635 CG PHE A 46 -0.097 5.198 6.884 1.00 0.00 C ATOM 636 CD1 PHE A 46 -0.981 4.365 6.217 1.00 0.00 C ATOM 637 CD2 PHE A 46 -0.387 5.570 8.187 1.00 0.00 C ATOM 638 CE1 PHE A 46 -2.131 3.914 6.837 1.00 0.00 C ATOM 639 CE2 PHE A 46 -1.535 5.121 8.812 1.00 0.00 C ATOM 640 CZ PHE A 46 -2.408 4.292 8.136 1.00 0.00 C ATOM 0 H PHE A 46 -0.524 6.342 4.074 1.00 0.00 H new ATOM 0 HA PHE A 46 1.043 7.831 6.098 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.516 4.913 5.533 1.00 0.00 H new ATOM 0 HB3 PHE A 46 1.924 5.844 6.960 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.769 4.065 5.201 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.292 6.219 8.720 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.813 3.266 6.306 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.749 5.418 9.828 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.306 3.940 8.622 1.00 0.00 H new ATOM 650 N GLN A 47 2.969 8.018 4.561 1.00 0.00 N ATOM 651 CA GLN A 47 4.053 8.238 3.610 1.00 0.00 C ATOM 652 C GLN A 47 5.168 7.217 3.809 1.00 0.00 C ATOM 653 O GLN A 47 5.987 6.997 2.918 1.00 0.00 O ATOM 654 CB GLN A 47 4.611 9.655 3.758 1.00 0.00 C ATOM 655 CG GLN A 47 3.718 10.726 3.151 1.00 0.00 C ATOM 656 CD GLN A 47 3.247 10.371 1.754 1.00 0.00 C ATOM 657 OE1 GLN A 47 4.047 10.017 0.888 1.00 0.00 O ATOM 658 NE2 GLN A 47 1.942 10.464 1.528 1.00 0.00 N ATOM 0 H GLN A 47 3.005 8.615 5.387 1.00 0.00 H new ATOM 0 HA GLN A 47 3.650 8.117 2.605 1.00 0.00 H new ATOM 0 HB2 GLN A 47 4.756 9.871 4.817 1.00 0.00 H new ATOM 0 HB3 GLN A 47 5.592 9.701 3.286 1.00 0.00 H new ATOM 0 HG2 GLN A 47 2.852 10.879 3.794 1.00 0.00 H new ATOM 0 HG3 GLN A 47 4.261 11.671 3.118 1.00 0.00 H new ATOM 0 HE21 GLN A 47 1.315 10.762 2.275 1.00 0.00 H new ATOM 0 HE22 GLN A 47 1.567 10.238 0.607 1.00 0.00 H new ATOM 667 N GLN A 48 5.192 6.596 4.984 1.00 0.00 N ATOM 668 CA GLN A 48 6.207 5.599 5.301 1.00 0.00 C ATOM 669 C GLN A 48 5.570 4.239 5.571 1.00 0.00 C ATOM 670 O GLN A 48 4.351 4.130 5.705 1.00 0.00 O ATOM 671 CB GLN A 48 7.027 6.041 6.515 1.00 0.00 C ATOM 672 CG GLN A 48 8.179 6.971 6.165 1.00 0.00 C ATOM 673 CD GLN A 48 8.755 7.667 7.382 1.00 0.00 C ATOM 674 OE1 GLN A 48 8.792 8.896 7.448 1.00 0.00 O ATOM 675 NE2 GLN A 48 9.209 6.884 8.353 1.00 0.00 N ATOM 0 H GLN A 48 4.520 6.766 5.732 1.00 0.00 H new ATOM 0 HA GLN A 48 6.868 5.506 4.440 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.369 6.542 7.225 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.423 5.158 7.017 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.965 6.400 5.671 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.833 7.720 5.452 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.158 5.870 8.256 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.608 7.296 9.196 1.00 0.00 H new ATOM 684 N CYS A 49 6.403 3.207 5.647 1.00 0.00 N ATOM 685 CA CYS A 49 5.922 1.854 5.900 1.00 0.00 C ATOM 686 C CYS A 49 5.504 1.689 7.359 1.00 0.00 C ATOM 687 O CYS A 49 6.299 1.869 8.282 1.00 0.00 O ATOM 688 CB CYS A 49 7.004 0.831 5.549 1.00 0.00 C ATOM 689 SG CYS A 49 6.417 -0.893 5.521 1.00 0.00 S ATOM 0 H CYS A 49 7.414 3.282 5.537 1.00 0.00 H new ATOM 0 HA CYS A 49 5.050 1.681 5.269 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.419 1.078 4.572 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.816 0.915 6.271 1.00 0.00 H new ATOM 0 HG CYS A 49 5.350 -1.000 6.256 1.00 0.00 H new ATOM 694 N PRO A 50 4.228 1.336 7.573 1.00 0.00 N ATOM 695 CA PRO A 50 3.676 1.137 8.916 1.00 0.00 C ATOM 696 C PRO A 50 4.235 -0.108 9.594 1.00 0.00 C ATOM 697 O PRO A 50 3.735 -0.538 10.633 1.00 0.00 O ATOM 698 CB PRO A 50 2.175 0.979 8.663 1.00 0.00 C ATOM 699 CG PRO A 50 2.077 0.480 7.263 1.00 0.00 C ATOM 700 CD PRO A 50 3.225 1.104 6.520 1.00 0.00 C ATOM 0 HA PRO A 50 3.925 1.961 9.585 1.00 0.00 H new ATOM 0 HB2 PRO A 50 1.727 0.277 9.366 1.00 0.00 H new ATOM 0 HB3 PRO A 50 1.651 1.927 8.783 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.137 -0.608 7.231 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.124 0.760 6.815 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.606 0.443 5.741 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.931 2.034 6.034 1.00 0.00 H new ATOM 708 N MET A 51 5.277 -0.682 9.000 1.00 0.00 N ATOM 709 CA MET A 51 5.906 -1.878 9.550 1.00 0.00 C ATOM 710 C MET A 51 7.372 -1.617 9.885 1.00 0.00 C ATOM 711 O MET A 51 7.785 -1.732 11.039 1.00 0.00 O ATOM 712 CB MET A 51 5.797 -3.039 8.560 1.00 0.00 C ATOM 713 CG MET A 51 4.545 -3.881 8.747 1.00 0.00 C ATOM 714 SD MET A 51 4.793 -5.605 8.284 1.00 0.00 S ATOM 715 CE MET A 51 5.360 -5.425 6.595 1.00 0.00 C ATOM 0 H MET A 51 5.703 -0.339 8.139 1.00 0.00 H new ATOM 0 HA MET A 51 5.383 -2.143 10.469 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.810 -2.643 7.545 1.00 0.00 H new ATOM 0 HB3 MET A 51 6.674 -3.678 8.664 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.230 -3.830 9.789 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.736 -3.461 8.149 1.00 0.00 H new ATOM 0 HE1 MET A 51 4.859 -6.158 5.963 1.00 0.00 H new ATOM 0 HE2 MET A 51 5.130 -4.421 6.239 1.00 0.00 H new ATOM 0 HE3 MET A 51 6.437 -5.586 6.554 1.00 0.00 H new ATOM 725 N CYS A 52 8.152 -1.265 8.869 1.00 0.00 N ATOM 726 CA CYS A 52 9.571 -0.988 9.055 1.00 0.00 C ATOM 727 C CYS A 52 9.828 0.515 9.123 1.00 0.00 C ATOM 728 O CYS A 52 10.905 0.952 9.529 1.00 0.00 O ATOM 729 CB CYS A 52 10.386 -1.606 7.916 1.00 0.00 C ATOM 730 SG CYS A 52 9.899 -1.030 6.258 1.00 0.00 S ATOM 0 H CYS A 52 7.825 -1.165 7.908 1.00 0.00 H new ATOM 0 HA CYS A 52 9.882 -1.434 9.999 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.440 -1.379 8.073 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.284 -2.690 7.957 1.00 0.00 H new ATOM 0 HG CYS A 52 8.611 -1.143 6.120 1.00 0.00 H new ATOM 735 N ARG A 53 8.832 1.298 8.722 1.00 0.00 N ATOM 736 CA ARG A 53 8.950 2.751 8.736 1.00 0.00 C ATOM 737 C ARG A 53 10.057 3.215 7.793 1.00 0.00 C ATOM 738 O ARG A 53 10.920 4.005 8.177 1.00 0.00 O ATOM 739 CB ARG A 53 9.233 3.248 10.155 1.00 0.00 C ATOM 740 CG ARG A 53 8.188 2.815 11.170 1.00 0.00 C ATOM 741 CD ARG A 53 6.936 3.675 11.082 1.00 0.00 C ATOM 742 NE ARG A 53 6.233 3.751 12.359 1.00 0.00 N ATOM 743 CZ ARG A 53 4.939 4.028 12.471 1.00 0.00 C ATOM 744 NH1 ARG A 53 4.210 4.253 11.386 1.00 0.00 N ATOM 745 NH2 ARG A 53 4.370 4.079 13.669 1.00 0.00 N ATOM 0 H ARG A 53 7.935 0.951 8.384 1.00 0.00 H new ATOM 0 HA ARG A 53 8.004 3.171 8.394 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.209 2.881 10.472 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.289 4.337 10.145 1.00 0.00 H new ATOM 0 HG2 ARG A 53 7.926 1.771 11.001 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.606 2.880 12.175 1.00 0.00 H new ATOM 0 HD2 ARG A 53 7.208 4.679 10.758 1.00 0.00 H new ATOM 0 HD3 ARG A 53 6.268 3.266 10.324 1.00 0.00 H new ATOM 0 HE ARG A 53 6.765 3.582 13.213 1.00 0.00 H new ATOM 0 HH11 ARG A 53 4.643 4.213 10.463 1.00 0.00 H new ATOM 0 HH12 ARG A 53 3.216 4.466 11.474 1.00 0.00 H new ATOM 0 HH21 ARG A 53 4.927 3.905 14.506 1.00 0.00 H new ATOM 0 HH22 ARG A 53 3.376 4.292 13.753 1.00 0.00 H new ATOM 759 N GLN A 54 10.025 2.720 6.561 1.00 0.00 N ATOM 760 CA GLN A 54 11.026 3.084 5.565 1.00 0.00 C ATOM 761 C GLN A 54 10.477 4.127 4.597 1.00 0.00 C ATOM 762 O GLN A 54 9.420 3.936 3.997 1.00 0.00 O ATOM 763 CB GLN A 54 11.481 1.845 4.792 1.00 0.00 C ATOM 764 CG GLN A 54 12.916 1.929 4.299 1.00 0.00 C ATOM 765 CD GLN A 54 13.543 0.564 4.092 1.00 0.00 C ATOM 766 OE1 GLN A 54 14.033 0.252 3.007 1.00 0.00 O ATOM 767 NE2 GLN A 54 13.530 -0.258 5.134 1.00 0.00 N ATOM 0 H GLN A 54 9.317 2.066 6.228 1.00 0.00 H new ATOM 0 HA GLN A 54 11.881 3.513 6.087 1.00 0.00 H new ATOM 0 HB2 GLN A 54 11.376 0.969 5.432 1.00 0.00 H new ATOM 0 HB3 GLN A 54 10.820 1.697 3.938 1.00 0.00 H new ATOM 0 HG2 GLN A 54 12.942 2.483 3.360 1.00 0.00 H new ATOM 0 HG3 GLN A 54 13.511 2.493 5.018 1.00 0.00 H new ATOM 0 HE21 GLN A 54 13.113 0.042 6.015 1.00 0.00 H new ATOM 0 HE22 GLN A 54 13.937 -1.190 5.054 1.00 0.00 H new ATOM 776 N PHE A 55 11.202 5.231 4.453 1.00 0.00 N ATOM 777 CA PHE A 55 10.787 6.307 3.560 1.00 0.00 C ATOM 778 C PHE A 55 10.376 5.754 2.198 1.00 0.00 C ATOM 779 O PHE A 55 11.216 5.302 1.419 1.00 0.00 O ATOM 780 CB PHE A 55 11.918 7.323 3.390 1.00 0.00 C ATOM 781 CG PHE A 55 11.832 8.109 2.113 1.00 0.00 C ATOM 782 CD1 PHE A 55 10.782 8.987 1.894 1.00 0.00 C ATOM 783 CD2 PHE A 55 12.800 7.969 1.131 1.00 0.00 C ATOM 784 CE1 PHE A 55 10.700 9.711 0.719 1.00 0.00 C ATOM 785 CE2 PHE A 55 12.723 8.690 -0.045 1.00 0.00 C ATOM 786 CZ PHE A 55 11.672 9.563 -0.252 1.00 0.00 C ATOM 0 H PHE A 55 12.080 5.404 4.943 1.00 0.00 H new ATOM 0 HA PHE A 55 9.926 6.804 4.006 1.00 0.00 H new ATOM 0 HB2 PHE A 55 11.905 8.013 4.233 1.00 0.00 H new ATOM 0 HB3 PHE A 55 12.873 6.799 3.421 1.00 0.00 H new ATOM 0 HD1 PHE A 55 10.020 9.107 2.649 1.00 0.00 H new ATOM 0 HD2 PHE A 55 13.624 7.288 1.287 1.00 0.00 H new ATOM 0 HE1 PHE A 55 9.877 10.392 0.560 1.00 0.00 H new ATOM 0 HE2 PHE A 55 13.484 8.571 -0.802 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.610 10.128 -1.170 1.00 0.00 H new ATOM 796 N VAL A 56 9.077 5.794 1.917 1.00 0.00 N ATOM 797 CA VAL A 56 8.553 5.298 0.650 1.00 0.00 C ATOM 798 C VAL A 56 9.005 6.175 -0.512 1.00 0.00 C ATOM 799 O VAL A 56 8.436 7.239 -0.757 1.00 0.00 O ATOM 800 CB VAL A 56 7.014 5.237 0.665 1.00 0.00 C ATOM 801 CG1 VAL A 56 6.486 4.765 -0.682 1.00 0.00 C ATOM 802 CG2 VAL A 56 6.527 4.330 1.785 1.00 0.00 C ATOM 0 H VAL A 56 8.368 6.165 2.550 1.00 0.00 H new ATOM 0 HA VAL A 56 8.948 4.291 0.516 1.00 0.00 H new ATOM 0 HB VAL A 56 6.630 6.240 0.849 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.397 4.728 -0.653 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.805 5.458 -1.461 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.877 3.771 -0.898 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.437 4.299 1.780 1.00 0.00 H new ATOM 0 HG22 VAL A 56 6.919 3.324 1.635 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.875 4.716 2.743 1.00 0.00 H new ATOM 812 N GLN A 57 10.031 5.722 -1.224 1.00 0.00 N ATOM 813 CA GLN A 57 10.560 6.466 -2.361 1.00 0.00 C ATOM 814 C GLN A 57 9.786 6.136 -3.634 1.00 0.00 C ATOM 815 O GLN A 57 9.585 6.998 -4.489 1.00 0.00 O ATOM 816 CB GLN A 57 12.044 6.153 -2.557 1.00 0.00 C ATOM 817 CG GLN A 57 12.299 4.831 -3.262 1.00 0.00 C ATOM 818 CD GLN A 57 13.719 4.711 -3.783 1.00 0.00 C ATOM 819 OE1 GLN A 57 14.105 5.398 -4.729 1.00 0.00 O ATOM 820 NE2 GLN A 57 14.504 3.835 -3.166 1.00 0.00 N ATOM 0 H GLN A 57 10.513 4.843 -1.034 1.00 0.00 H new ATOM 0 HA GLN A 57 10.445 7.530 -2.152 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.503 6.957 -3.133 1.00 0.00 H new ATOM 0 HB3 GLN A 57 12.535 6.137 -1.584 1.00 0.00 H new ATOM 0 HG2 GLN A 57 12.099 4.011 -2.572 1.00 0.00 H new ATOM 0 HG3 GLN A 57 11.601 4.726 -4.093 1.00 0.00 H new ATOM 0 HE21 GLN A 57 14.142 3.287 -2.386 1.00 0.00 H new ATOM 0 HE22 GLN A 57 15.469 3.711 -3.472 1.00 0.00 H new ATOM 829 N GLU A 58 9.356 4.884 -3.753 1.00 0.00 N ATOM 830 CA GLU A 58 8.606 4.443 -4.922 1.00 0.00 C ATOM 831 C GLU A 58 7.565 3.395 -4.537 1.00 0.00 C ATOM 832 O GLU A 58 7.783 2.593 -3.629 1.00 0.00 O ATOM 833 CB GLU A 58 9.555 3.871 -5.978 1.00 0.00 C ATOM 834 CG GLU A 58 10.460 2.771 -5.451 1.00 0.00 C ATOM 835 CD GLU A 58 11.745 2.641 -6.247 1.00 0.00 C ATOM 836 OE1 GLU A 58 12.501 3.632 -6.316 1.00 0.00 O ATOM 837 OE2 GLU A 58 11.993 1.549 -6.799 1.00 0.00 O ATOM 0 H GLU A 58 9.514 4.158 -3.054 1.00 0.00 H new ATOM 0 HA GLU A 58 8.089 5.308 -5.338 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.967 3.480 -6.808 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.171 4.677 -6.376 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.702 2.974 -4.408 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.924 1.822 -5.475 1.00 0.00 H new ATOM 844 N SER A 59 6.434 3.409 -5.234 1.00 0.00 N ATOM 845 CA SER A 59 5.357 2.464 -4.964 1.00 0.00 C ATOM 846 C SER A 59 4.590 2.134 -6.240 1.00 0.00 C ATOM 847 O SER A 59 4.494 2.957 -7.152 1.00 0.00 O ATOM 848 CB SER A 59 4.402 3.034 -3.914 1.00 0.00 C ATOM 849 OG SER A 59 5.015 3.080 -2.638 1.00 0.00 O ATOM 0 H SER A 59 6.239 4.065 -5.991 1.00 0.00 H new ATOM 0 HA SER A 59 5.801 1.545 -4.581 1.00 0.00 H new ATOM 0 HB2 SER A 59 4.090 4.036 -4.207 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.502 2.422 -3.866 1.00 0.00 H new ATOM 0 HG SER A 59 4.342 3.296 -1.959 1.00 0.00 H new ATOM 855 N PHE A 60 4.045 0.923 -6.299 1.00 0.00 N ATOM 856 CA PHE A 60 3.286 0.482 -7.465 1.00 0.00 C ATOM 857 C PHE A 60 2.270 -0.588 -7.078 1.00 0.00 C ATOM 858 O PHE A 60 2.455 -1.312 -6.100 1.00 0.00 O ATOM 859 CB PHE A 60 4.231 -0.060 -8.539 1.00 0.00 C ATOM 860 CG PHE A 60 4.751 -1.437 -8.240 1.00 0.00 C ATOM 861 CD1 PHE A 60 3.907 -2.536 -8.286 1.00 0.00 C ATOM 862 CD2 PHE A 60 6.083 -1.634 -7.914 1.00 0.00 C ATOM 863 CE1 PHE A 60 4.383 -3.804 -8.011 1.00 0.00 C ATOM 864 CE2 PHE A 60 6.564 -2.900 -7.638 1.00 0.00 C ATOM 865 CZ PHE A 60 5.713 -3.986 -7.688 1.00 0.00 C ATOM 0 H PHE A 60 4.114 0.230 -5.554 1.00 0.00 H new ATOM 0 HA PHE A 60 2.748 1.342 -7.865 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.709 -0.077 -9.496 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.074 0.622 -8.648 1.00 0.00 H new ATOM 0 HD1 PHE A 60 2.866 -2.400 -8.540 1.00 0.00 H new ATOM 0 HD2 PHE A 60 6.754 -0.788 -7.875 1.00 0.00 H new ATOM 0 HE1 PHE A 60 3.715 -4.652 -8.049 1.00 0.00 H new ATOM 0 HE2 PHE A 60 7.604 -3.040 -7.384 1.00 0.00 H new ATOM 0 HZ PHE A 60 6.087 -4.976 -7.475 1.00 0.00 H new ATOM 875 N ALA A 61 1.194 -0.681 -7.853 1.00 0.00 N ATOM 876 CA ALA A 61 0.147 -1.662 -7.594 1.00 0.00 C ATOM 877 C ALA A 61 0.529 -3.030 -8.150 1.00 0.00 C ATOM 878 O ALA A 61 0.923 -3.153 -9.310 1.00 0.00 O ATOM 879 CB ALA A 61 -1.172 -1.197 -8.191 1.00 0.00 C ATOM 0 H ALA A 61 1.025 -0.088 -8.666 1.00 0.00 H new ATOM 0 HA ALA A 61 0.030 -1.756 -6.514 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.944 -1.939 -7.990 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.458 -0.245 -7.744 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -1.060 -1.073 -9.268 1.00 0.00 H new ATOM 885 N LEU A 62 0.409 -4.056 -7.314 1.00 0.00 N ATOM 886 CA LEU A 62 0.743 -5.417 -7.722 1.00 0.00 C ATOM 887 C LEU A 62 0.166 -5.730 -9.099 1.00 0.00 C ATOM 888 O LEU A 62 0.835 -6.329 -9.941 1.00 0.00 O ATOM 889 CB LEU A 62 0.215 -6.421 -6.696 1.00 0.00 C ATOM 890 CG LEU A 62 0.671 -6.208 -5.252 1.00 0.00 C ATOM 891 CD1 LEU A 62 -0.156 -7.058 -4.300 1.00 0.00 C ATOM 892 CD2 LEU A 62 2.151 -6.528 -5.107 1.00 0.00 C ATOM 0 H LEU A 62 0.083 -3.972 -6.351 1.00 0.00 H new ATOM 0 HA LEU A 62 1.829 -5.498 -7.776 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.874 -6.395 -6.719 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.517 -7.421 -7.007 1.00 0.00 H new ATOM 0 HG LEU A 62 0.520 -5.160 -4.995 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.183 -6.893 -3.277 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.207 -6.780 -4.383 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.038 -8.111 -4.556 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.458 -6.371 -4.073 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.327 -7.567 -5.384 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.730 -5.875 -5.760 1.00 0.00 H new