USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=13 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 33 CYS SG : rot -64:sc= -2.27 USER MOD Set 1.2: A 35 HIS : no HD1:sc= -1.63 K(o=-6,f=-7.5) USER MOD Set 1.3: A 37 CYS SG : rot 18:sc=-6.1e-05 USER MOD Set 1.4: A 49 CYS SG : rot -10:sc= -0.678 USER MOD Set 1.5: A 51 MET CE :methyl -139:sc= -0.985 (180deg=-0.888) USER MOD Set 1.6: A 52 CYS SG : rot -57:sc= -0.414 USER MOD Set 2.1: A 18 CYS SG : rot 20:sc= -2.37! USER MOD Set 2.2: A 21 CYS SG : rot -58:sc= 0.661 USER MOD Set 2.3: A 39 CYS SG : rot 64:sc= -0.801 USER MOD Set 2.4: A 42 CYS SG : rot 177:sc= -0.313 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.55 K(o=-1.5,f=-3.4!) USER MOD Single : A 36 THR OG1 : rot 51:sc= 0.564 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.288 K(o=-0.29,f=0.69) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 GLN : amide:sc= -2.5! K(o=-2.5!,f=-0.93) USER MOD Single : A 57 GLN : amide:sc= -0.544 K(o=-0.54,f=-0.0072) USER MOD Single : A 59 SER OG : rot 25:sc= 0.566 USER MOD ----------------------------------------------------------------- ATOM 211 N CYS A 18 -4.000 -5.733 4.501 1.00 0.00 N ATOM 212 CA CYS A 18 -3.655 -4.486 5.175 1.00 0.00 C ATOM 213 C CYS A 18 -3.487 -4.709 6.675 1.00 0.00 C ATOM 214 O CYS A 18 -3.863 -5.753 7.206 1.00 0.00 O ATOM 215 CB CYS A 18 -4.733 -3.430 4.922 1.00 0.00 C ATOM 216 SG CYS A 18 -4.221 -1.732 5.337 1.00 0.00 S ATOM 0 HA CYS A 18 -2.707 -4.132 4.769 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.021 -3.465 3.871 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.619 -3.684 5.504 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.923 -1.667 5.373 1.00 0.00 H new ATOM 221 N VAL A 19 -2.919 -3.717 7.355 1.00 0.00 N ATOM 222 CA VAL A 19 -2.702 -3.802 8.793 1.00 0.00 C ATOM 223 C VAL A 19 -3.264 -2.577 9.508 1.00 0.00 C ATOM 224 O VAL A 19 -3.814 -2.683 10.604 1.00 0.00 O ATOM 225 CB VAL A 19 -1.205 -3.935 9.128 1.00 0.00 C ATOM 226 CG1 VAL A 19 -0.646 -5.236 8.573 1.00 0.00 C ATOM 227 CG2 VAL A 19 -0.430 -2.741 8.591 1.00 0.00 C ATOM 0 H VAL A 19 -2.601 -2.845 6.932 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.225 -4.693 9.139 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.095 -3.953 10.212 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.413 -5.312 8.820 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.182 -6.078 9.011 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.768 -5.252 7.490 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.626 -2.852 8.837 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.547 -2.688 7.509 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.813 -1.826 9.042 1.00 0.00 H new ATOM 237 N VAL A 20 -3.124 -1.415 8.878 1.00 0.00 N ATOM 238 CA VAL A 20 -3.619 -0.170 9.452 1.00 0.00 C ATOM 239 C VAL A 20 -5.130 -0.221 9.654 1.00 0.00 C ATOM 240 O VAL A 20 -5.656 0.334 10.619 1.00 0.00 O ATOM 241 CB VAL A 20 -3.271 1.037 8.560 1.00 0.00 C ATOM 242 CG1 VAL A 20 -1.775 1.309 8.587 1.00 0.00 C ATOM 243 CG2 VAL A 20 -3.753 0.802 7.136 1.00 0.00 C ATOM 0 H VAL A 20 -2.672 -1.310 7.970 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.130 -0.050 10.419 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.782 1.916 8.953 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.549 2.165 7.951 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.463 1.524 9.609 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.239 0.433 8.220 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.499 1.664 6.519 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.272 -0.088 6.731 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.834 0.662 7.136 1.00 0.00 H new ATOM 253 N CYS A 21 -5.821 -0.891 8.738 1.00 0.00 N ATOM 254 CA CYS A 21 -7.271 -1.015 8.815 1.00 0.00 C ATOM 255 C CYS A 21 -7.687 -2.480 8.911 1.00 0.00 C ATOM 256 O CYS A 21 -8.611 -2.825 9.647 1.00 0.00 O ATOM 257 CB CYS A 21 -7.925 -0.367 7.592 1.00 0.00 C ATOM 258 SG CYS A 21 -7.692 -1.299 6.045 1.00 0.00 S ATOM 0 H CYS A 21 -5.400 -1.356 7.934 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.608 -0.500 9.715 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.993 -0.256 7.780 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.518 0.636 7.464 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.421 -1.441 5.811 1.00 0.00 H new ATOM 263 N GLN A 22 -6.998 -3.335 8.164 1.00 0.00 N ATOM 264 CA GLN A 22 -7.296 -4.763 8.165 1.00 0.00 C ATOM 265 C GLN A 22 -8.719 -5.022 7.678 1.00 0.00 C ATOM 266 O GLN A 22 -9.453 -5.812 8.269 1.00 0.00 O ATOM 267 CB GLN A 22 -7.113 -5.343 9.568 1.00 0.00 C ATOM 268 CG GLN A 22 -5.659 -5.590 9.938 1.00 0.00 C ATOM 269 CD GLN A 22 -5.496 -6.707 10.949 1.00 0.00 C ATOM 270 OE1 GLN A 22 -4.790 -7.686 10.702 1.00 0.00 O ATOM 271 NE2 GLN A 22 -6.149 -6.569 12.096 1.00 0.00 N ATOM 0 H GLN A 22 -6.230 -3.065 7.550 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.602 -5.254 7.483 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -7.554 -4.661 10.295 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.662 -6.282 9.639 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -5.096 -5.835 9.038 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.230 -4.673 10.343 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -6.723 -5.742 12.260 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -6.077 -7.290 12.814 1.00 0.00 H new ATOM 280 N ASN A 23 -9.099 -4.351 6.596 1.00 0.00 N ATOM 281 CA ASN A 23 -10.434 -4.509 6.029 1.00 0.00 C ATOM 282 C ASN A 23 -10.363 -4.702 4.517 1.00 0.00 C ATOM 283 O ASN A 23 -11.058 -5.548 3.956 1.00 0.00 O ATOM 284 CB ASN A 23 -11.298 -3.289 6.359 1.00 0.00 C ATOM 285 CG ASN A 23 -12.760 -3.510 6.024 1.00 0.00 C ATOM 286 OD1 ASN A 23 -13.279 -4.619 6.153 1.00 0.00 O ATOM 287 ND2 ASN A 23 -13.434 -2.451 5.590 1.00 0.00 N ATOM 0 H ASN A 23 -8.502 -3.693 6.094 1.00 0.00 H new ATOM 0 HA ASN A 23 -10.887 -5.397 6.470 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.202 -3.055 7.419 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.928 -2.425 5.807 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -14.421 -2.539 5.349 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -12.964 -1.550 5.498 1.00 0.00 H new ATOM 294 N GLY A 24 -9.519 -3.911 3.863 1.00 0.00 N ATOM 295 CA GLY A 24 -9.373 -4.011 2.423 1.00 0.00 C ATOM 296 C GLY A 24 -8.122 -4.765 2.018 1.00 0.00 C ATOM 297 O GLY A 24 -7.251 -5.031 2.847 1.00 0.00 O ATOM 0 H GLY A 24 -8.933 -3.202 4.305 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.247 -4.512 2.006 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.345 -3.010 1.993 1.00 0.00 H new ATOM 301 N THR A 25 -8.031 -5.114 0.738 1.00 0.00 N ATOM 302 CA THR A 25 -6.880 -5.846 0.224 1.00 0.00 C ATOM 303 C THR A 25 -5.770 -4.892 -0.204 1.00 0.00 C ATOM 304 O THR A 25 -6.015 -3.920 -0.918 1.00 0.00 O ATOM 305 CB THR A 25 -7.268 -6.735 -0.971 1.00 0.00 C ATOM 306 OG1 THR A 25 -8.222 -7.720 -0.560 1.00 0.00 O ATOM 307 CG2 THR A 25 -6.042 -7.423 -1.553 1.00 0.00 C ATOM 0 H THR A 25 -8.742 -4.901 0.038 1.00 0.00 H new ATOM 0 HA THR A 25 -6.519 -6.479 1.035 1.00 0.00 H new ATOM 0 HB THR A 25 -7.710 -6.100 -1.739 1.00 0.00 H new ATOM 0 HG1 THR A 25 -8.465 -8.280 -1.327 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.340 -8.046 -2.396 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.329 -6.671 -1.892 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.577 -8.046 -0.789 1.00 0.00 H new ATOM 315 N VAL A 26 -4.549 -5.177 0.235 1.00 0.00 N ATOM 316 CA VAL A 26 -3.400 -4.346 -0.105 1.00 0.00 C ATOM 317 C VAL A 26 -2.918 -4.630 -1.523 1.00 0.00 C ATOM 318 O VAL A 26 -2.511 -5.747 -1.840 1.00 0.00 O ATOM 319 CB VAL A 26 -2.234 -4.572 0.876 1.00 0.00 C ATOM 320 CG1 VAL A 26 -2.507 -3.874 2.200 1.00 0.00 C ATOM 321 CG2 VAL A 26 -1.996 -6.059 1.088 1.00 0.00 C ATOM 0 H VAL A 26 -4.329 -5.978 0.827 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.728 -3.309 -0.036 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.331 -4.141 0.444 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.673 -4.045 2.880 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.623 -2.804 2.030 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.421 -4.273 2.640 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.169 -6.200 1.784 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.896 -6.517 1.498 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.752 -6.528 0.135 1.00 0.00 H new ATOM 331 N ASN A 27 -2.966 -3.609 -2.373 1.00 0.00 N ATOM 332 CA ASN A 27 -2.535 -3.748 -3.759 1.00 0.00 C ATOM 333 C ASN A 27 -1.471 -2.709 -4.104 1.00 0.00 C ATOM 334 O ASN A 27 -1.470 -2.147 -5.199 1.00 0.00 O ATOM 335 CB ASN A 27 -3.729 -3.604 -4.704 1.00 0.00 C ATOM 336 CG ASN A 27 -3.380 -3.962 -6.136 1.00 0.00 C ATOM 337 OD1 ASN A 27 -2.615 -4.892 -6.386 1.00 0.00 O ATOM 338 ND2 ASN A 27 -3.941 -3.220 -7.085 1.00 0.00 N ATOM 0 H ASN A 27 -3.299 -2.677 -2.126 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.102 -4.741 -3.881 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.541 -4.245 -4.360 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.096 -2.578 -4.668 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.743 -3.412 -8.067 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.570 -2.458 -6.832 1.00 0.00 H new ATOM 345 N TRP A 28 -0.568 -2.461 -3.163 1.00 0.00 N ATOM 346 CA TRP A 28 0.501 -1.491 -3.367 1.00 0.00 C ATOM 347 C TRP A 28 1.742 -1.870 -2.565 1.00 0.00 C ATOM 348 O TRP A 28 1.646 -2.242 -1.395 1.00 0.00 O ATOM 349 CB TRP A 28 0.030 -0.091 -2.971 1.00 0.00 C ATOM 350 CG TRP A 28 -0.928 0.513 -3.952 1.00 0.00 C ATOM 351 CD1 TRP A 28 -2.276 0.300 -4.018 1.00 0.00 C ATOM 352 CD2 TRP A 28 -0.614 1.428 -5.006 1.00 0.00 C ATOM 353 NE1 TRP A 28 -2.817 1.026 -5.050 1.00 0.00 N ATOM 354 CE2 TRP A 28 -1.819 1.728 -5.672 1.00 0.00 C ATOM 355 CE3 TRP A 28 0.568 2.025 -5.452 1.00 0.00 C ATOM 356 CZ2 TRP A 28 -1.872 2.596 -6.758 1.00 0.00 C ATOM 357 CZ3 TRP A 28 0.514 2.888 -6.531 1.00 0.00 C ATOM 358 CH2 TRP A 28 -0.700 3.167 -7.174 1.00 0.00 C ATOM 0 H TRP A 28 -0.555 -2.918 -2.251 1.00 0.00 H new ATOM 0 HA TRP A 28 0.762 -1.493 -4.425 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.446 -0.139 -1.992 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.897 0.562 -2.872 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.834 -0.345 -3.355 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.803 1.040 -5.311 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.508 1.816 -4.962 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.806 2.812 -7.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.422 3.355 -6.884 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.711 3.846 -8.014 1.00 0.00 H new ATOM 369 N VAL A 29 2.905 -1.771 -3.200 1.00 0.00 N ATOM 370 CA VAL A 29 4.164 -2.104 -2.543 1.00 0.00 C ATOM 371 C VAL A 29 4.870 -0.848 -2.043 1.00 0.00 C ATOM 372 O VAL A 29 4.930 0.164 -2.742 1.00 0.00 O ATOM 373 CB VAL A 29 5.108 -2.866 -3.492 1.00 0.00 C ATOM 374 CG1 VAL A 29 4.448 -4.144 -3.987 1.00 0.00 C ATOM 375 CG2 VAL A 29 5.519 -1.982 -4.659 1.00 0.00 C ATOM 0 H VAL A 29 3.002 -1.463 -4.168 1.00 0.00 H new ATOM 0 HA VAL A 29 3.920 -2.744 -1.695 1.00 0.00 H new ATOM 0 HB VAL A 29 6.007 -3.139 -2.940 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.129 -4.670 -4.656 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.209 -4.783 -3.137 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.532 -3.896 -4.523 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.186 -2.537 -5.319 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.632 -1.676 -5.214 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.034 -1.098 -4.282 1.00 0.00 H new ATOM 385 N LEU A 30 5.405 -0.921 -0.829 1.00 0.00 N ATOM 386 CA LEU A 30 6.109 0.210 -0.234 1.00 0.00 C ATOM 387 C LEU A 30 7.618 0.051 -0.382 1.00 0.00 C ATOM 388 O LEU A 30 8.327 -0.183 0.597 1.00 0.00 O ATOM 389 CB LEU A 30 5.741 0.343 1.245 1.00 0.00 C ATOM 390 CG LEU A 30 4.246 0.348 1.568 1.00 0.00 C ATOM 391 CD1 LEU A 30 4.023 0.232 3.067 1.00 0.00 C ATOM 392 CD2 LEU A 30 3.587 1.607 1.024 1.00 0.00 C ATOM 0 H LEU A 30 5.365 -1.751 -0.238 1.00 0.00 H new ATOM 0 HA LEU A 30 5.805 1.114 -0.761 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.207 -0.478 1.790 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.177 1.266 1.626 1.00 0.00 H new ATOM 0 HG LEU A 30 3.787 -0.515 1.086 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.953 0.237 3.277 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.459 -0.699 3.429 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.496 1.074 3.571 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.524 1.593 1.263 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.049 2.484 1.476 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.715 1.646 -0.058 1.00 0.00 H new ATOM 404 N LEU A 31 8.104 0.181 -1.612 1.00 0.00 N ATOM 405 CA LEU A 31 9.530 0.054 -1.889 1.00 0.00 C ATOM 406 C LEU A 31 10.331 1.090 -1.106 1.00 0.00 C ATOM 407 O LEU A 31 9.815 2.130 -0.697 1.00 0.00 O ATOM 408 CB LEU A 31 9.796 0.214 -3.386 1.00 0.00 C ATOM 409 CG LEU A 31 9.430 -0.985 -4.264 1.00 0.00 C ATOM 410 CD1 LEU A 31 9.101 -0.531 -5.678 1.00 0.00 C ATOM 411 CD2 LEU A 31 10.563 -2.000 -4.278 1.00 0.00 C ATOM 0 H LEU A 31 7.531 0.374 -2.433 1.00 0.00 H new ATOM 0 HA LEU A 31 9.848 -0.940 -1.574 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.242 1.083 -3.742 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.855 0.432 -3.526 1.00 0.00 H new ATOM 0 HG LEU A 31 8.545 -1.463 -3.843 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.843 -1.397 -6.288 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.257 0.158 -5.652 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.967 -0.028 -6.109 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.286 -2.846 -4.907 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.465 -1.533 -4.674 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.751 -2.349 -3.263 1.00 0.00 H new ATOM 423 N PRO A 32 11.624 0.802 -0.892 1.00 0.00 N ATOM 424 CA PRO A 32 12.248 -0.434 -1.374 1.00 0.00 C ATOM 425 C PRO A 32 11.749 -1.666 -0.626 1.00 0.00 C ATOM 426 O PRO A 32 11.415 -2.682 -1.235 1.00 0.00 O ATOM 427 CB PRO A 32 13.737 -0.209 -1.098 1.00 0.00 C ATOM 428 CG PRO A 32 13.772 0.769 0.025 1.00 0.00 C ATOM 429 CD PRO A 32 12.574 1.659 -0.165 1.00 0.00 C ATOM 0 HA PRO A 32 12.018 -0.625 -2.422 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.234 -1.140 -0.827 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.248 0.181 -1.978 1.00 0.00 H new ATOM 0 HG2 PRO A 32 13.731 0.260 0.988 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.695 1.348 0.010 1.00 0.00 H new ATOM 0 HD2 PRO A 32 12.166 1.992 0.789 1.00 0.00 H new ATOM 0 HD3 PRO A 32 12.825 2.554 -0.734 1.00 0.00 H new ATOM 437 N CYS A 33 11.699 -1.568 0.699 1.00 0.00 N ATOM 438 CA CYS A 33 11.240 -2.674 1.531 1.00 0.00 C ATOM 439 C CYS A 33 10.242 -3.547 0.774 1.00 0.00 C ATOM 440 O CYS A 33 10.288 -4.774 0.858 1.00 0.00 O ATOM 441 CB CYS A 33 10.599 -2.142 2.814 1.00 0.00 C ATOM 442 SG CYS A 33 8.795 -1.914 2.704 1.00 0.00 S ATOM 0 H CYS A 33 11.971 -0.734 1.219 1.00 0.00 H new ATOM 0 HA CYS A 33 12.105 -3.284 1.791 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.818 -2.831 3.630 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.060 -1.188 3.069 1.00 0.00 H new ATOM 0 HG CYS A 33 8.527 -0.994 1.826 1.00 0.00 H new ATOM 447 N ARG A 34 9.343 -2.904 0.037 1.00 0.00 N ATOM 448 CA ARG A 34 8.334 -3.620 -0.734 1.00 0.00 C ATOM 449 C ARG A 34 7.387 -4.383 0.188 1.00 0.00 C ATOM 450 O ARG A 34 7.210 -5.593 0.049 1.00 0.00 O ATOM 451 CB ARG A 34 9.001 -4.589 -1.712 1.00 0.00 C ATOM 452 CG ARG A 34 8.014 -5.364 -2.569 1.00 0.00 C ATOM 453 CD ARG A 34 8.672 -5.895 -3.833 1.00 0.00 C ATOM 454 NE ARG A 34 9.212 -7.239 -3.646 1.00 0.00 N ATOM 455 CZ ARG A 34 9.550 -8.041 -4.650 1.00 0.00 C ATOM 456 NH1 ARG A 34 9.404 -7.637 -5.904 1.00 0.00 N ATOM 457 NH2 ARG A 34 10.035 -9.250 -4.400 1.00 0.00 N ATOM 0 H ARG A 34 9.293 -1.888 -0.043 1.00 0.00 H new ATOM 0 HA ARG A 34 7.755 -2.888 -1.297 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.673 -4.030 -2.363 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.614 -5.294 -1.151 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.605 -6.195 -1.994 1.00 0.00 H new ATOM 0 HG3 ARG A 34 7.177 -4.719 -2.836 1.00 0.00 H new ATOM 0 HD2 ARG A 34 7.943 -5.907 -4.643 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.474 -5.221 -4.135 1.00 0.00 H new ATOM 0 HE ARG A 34 9.336 -7.581 -2.693 1.00 0.00 H new ATOM 0 HH11 ARG A 34 9.031 -6.708 -6.100 1.00 0.00 H new ATOM 0 HH12 ARG A 34 9.664 -8.255 -6.673 1.00 0.00 H new ATOM 0 HH21 ARG A 34 10.149 -9.565 -3.436 1.00 0.00 H new ATOM 0 HH22 ARG A 34 10.294 -9.865 -5.171 1.00 0.00 H new ATOM 471 N HIS A 35 6.780 -3.666 1.130 1.00 0.00 N ATOM 472 CA HIS A 35 5.851 -4.276 2.075 1.00 0.00 C ATOM 473 C HIS A 35 4.416 -3.855 1.773 1.00 0.00 C ATOM 474 O HIS A 35 4.031 -2.710 2.009 1.00 0.00 O ATOM 475 CB HIS A 35 6.219 -3.888 3.507 1.00 0.00 C ATOM 476 CG HIS A 35 7.511 -4.481 3.976 1.00 0.00 C ATOM 477 ND1 HIS A 35 8.152 -4.076 5.128 1.00 0.00 N ATOM 478 CD2 HIS A 35 8.282 -5.457 3.442 1.00 0.00 C ATOM 479 CE1 HIS A 35 9.262 -4.776 5.281 1.00 0.00 C ATOM 480 NE2 HIS A 35 9.364 -5.621 4.271 1.00 0.00 N ATOM 0 H HIS A 35 6.915 -2.663 1.259 1.00 0.00 H new ATOM 0 HA HIS A 35 5.923 -5.359 1.971 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.281 -2.802 3.575 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.419 -4.204 4.177 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.083 -6.005 2.533 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.966 -4.675 6.094 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.123 -6.287 4.130 1.00 0.00 H new ATOM 488 N THR A 36 3.628 -4.789 1.249 1.00 0.00 N ATOM 489 CA THR A 36 2.236 -4.514 0.914 1.00 0.00 C ATOM 490 C THR A 36 1.356 -4.543 2.157 1.00 0.00 C ATOM 491 O THR A 36 0.718 -5.555 2.453 1.00 0.00 O ATOM 492 CB THR A 36 1.695 -5.530 -0.111 1.00 0.00 C ATOM 493 OG1 THR A 36 1.873 -6.864 0.381 1.00 0.00 O ATOM 494 CG2 THR A 36 2.402 -5.380 -1.449 1.00 0.00 C ATOM 0 H THR A 36 3.930 -5.742 1.048 1.00 0.00 H new ATOM 0 HA THR A 36 2.206 -3.516 0.476 1.00 0.00 H new ATOM 0 HB THR A 36 0.633 -5.334 -0.256 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.509 -6.929 1.289 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.003 -6.108 -2.155 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.241 -4.374 -1.835 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.470 -5.551 -1.317 1.00 0.00 H new ATOM 502 N CYS A 37 1.322 -3.429 2.878 1.00 0.00 N ATOM 503 CA CYS A 37 0.518 -3.327 4.092 1.00 0.00 C ATOM 504 C CYS A 37 -0.294 -2.037 4.098 1.00 0.00 C ATOM 505 O CYS A 37 -0.516 -1.436 5.149 1.00 0.00 O ATOM 506 CB CYS A 37 1.414 -3.387 5.329 1.00 0.00 C ATOM 507 SG CYS A 37 1.811 -5.066 5.873 1.00 0.00 S ATOM 0 H CYS A 37 1.841 -2.583 2.644 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.173 -4.170 4.113 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.342 -2.856 5.118 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.923 -2.858 6.146 1.00 0.00 H new ATOM 0 HG CYS A 37 1.587 -5.901 4.902 1.00 0.00 H new ATOM 513 N LEU A 38 -0.734 -1.614 2.917 1.00 0.00 N ATOM 514 CA LEU A 38 -1.521 -0.393 2.787 1.00 0.00 C ATOM 515 C LEU A 38 -2.447 -0.469 1.577 1.00 0.00 C ATOM 516 O LEU A 38 -1.993 -0.462 0.433 1.00 0.00 O ATOM 517 CB LEU A 38 -0.597 0.821 2.662 1.00 0.00 C ATOM 518 CG LEU A 38 0.178 1.207 3.921 1.00 0.00 C ATOM 519 CD1 LEU A 38 1.018 2.449 3.670 1.00 0.00 C ATOM 520 CD2 LEU A 38 -0.775 1.432 5.085 1.00 0.00 C ATOM 0 H LEU A 38 -0.559 -2.099 2.037 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.133 -0.286 3.683 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.120 0.626 1.864 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.195 1.677 2.351 1.00 0.00 H new ATOM 0 HG LEU A 38 0.848 0.386 4.179 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.563 2.709 4.577 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.726 2.253 2.865 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.368 3.277 3.387 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.206 1.706 5.973 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.469 2.235 4.837 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.334 0.517 5.280 1.00 0.00 H new ATOM 532 N CYS A 39 -3.748 -0.539 1.838 1.00 0.00 N ATOM 533 CA CYS A 39 -4.739 -0.614 0.772 1.00 0.00 C ATOM 534 C CYS A 39 -4.517 0.491 -0.256 1.00 0.00 C ATOM 535 O CYS A 39 -3.705 1.393 -0.048 1.00 0.00 O ATOM 536 CB CYS A 39 -6.151 -0.510 1.352 1.00 0.00 C ATOM 537 SG CYS A 39 -6.532 -1.770 2.611 1.00 0.00 S ATOM 0 H CYS A 39 -4.140 -0.545 2.779 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.628 -1.577 0.274 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.279 0.479 1.792 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.873 -0.593 0.540 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.750 -1.609 3.637 1.00 0.00 H new ATOM 542 N ASP A 40 -5.245 0.415 -1.366 1.00 0.00 N ATOM 543 CA ASP A 40 -5.129 1.409 -2.426 1.00 0.00 C ATOM 544 C ASP A 40 -5.215 2.823 -1.857 1.00 0.00 C ATOM 545 O ASP A 40 -4.642 3.760 -2.411 1.00 0.00 O ATOM 546 CB ASP A 40 -6.225 1.200 -3.472 1.00 0.00 C ATOM 547 CG ASP A 40 -5.818 0.209 -4.545 1.00 0.00 C ATOM 548 OD1 ASP A 40 -5.537 -0.957 -4.200 1.00 0.00 O ATOM 549 OD2 ASP A 40 -5.782 0.600 -5.731 1.00 0.00 O ATOM 0 H ASP A 40 -5.921 -0.325 -1.554 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.156 1.286 -2.901 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.131 0.847 -2.980 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.467 2.156 -3.937 1.00 0.00 H new ATOM 554 N GLY A 41 -5.934 2.967 -0.749 1.00 0.00 N ATOM 555 CA GLY A 41 -6.083 4.269 -0.126 1.00 0.00 C ATOM 556 C GLY A 41 -5.118 4.474 1.025 1.00 0.00 C ATOM 557 O GLY A 41 -4.494 5.530 1.142 1.00 0.00 O ATOM 0 H GLY A 41 -6.416 2.206 -0.271 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.923 5.046 -0.873 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.105 4.380 0.236 1.00 0.00 H new ATOM 561 N CYS A 42 -4.993 3.463 1.879 1.00 0.00 N ATOM 562 CA CYS A 42 -4.099 3.537 3.027 1.00 0.00 C ATOM 563 C CYS A 42 -2.662 3.798 2.583 1.00 0.00 C ATOM 564 O CYS A 42 -1.816 4.198 3.383 1.00 0.00 O ATOM 565 CB CYS A 42 -4.166 2.239 3.836 1.00 0.00 C ATOM 566 SG CYS A 42 -5.858 1.709 4.254 1.00 0.00 S ATOM 0 H CYS A 42 -5.501 2.582 1.797 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.423 4.367 3.655 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.678 1.445 3.270 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.599 2.369 4.758 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.814 0.568 4.875 1.00 0.00 H new ATOM 571 N VAL A 43 -2.395 3.571 1.301 1.00 0.00 N ATOM 572 CA VAL A 43 -1.063 3.783 0.748 1.00 0.00 C ATOM 573 C VAL A 43 -0.623 5.233 0.915 1.00 0.00 C ATOM 574 O VAL A 43 0.560 5.518 1.099 1.00 0.00 O ATOM 575 CB VAL A 43 -1.008 3.410 -0.745 1.00 0.00 C ATOM 576 CG1 VAL A 43 -1.937 4.304 -1.553 1.00 0.00 C ATOM 577 CG2 VAL A 43 0.418 3.502 -1.265 1.00 0.00 C ATOM 0 H VAL A 43 -3.084 3.240 0.626 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.384 3.134 1.302 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.345 2.380 -0.857 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.885 4.026 -2.606 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.960 4.183 -1.196 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.633 5.344 -1.437 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.438 3.235 -2.322 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.785 4.521 -1.141 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.054 2.816 -0.705 1.00 0.00 H new ATOM 587 N LYS A 44 -1.584 6.148 0.852 1.00 0.00 N ATOM 588 CA LYS A 44 -1.300 7.570 0.998 1.00 0.00 C ATOM 589 C LYS A 44 -1.467 8.014 2.447 1.00 0.00 C ATOM 590 O LYS A 44 -0.980 9.072 2.844 1.00 0.00 O ATOM 591 CB LYS A 44 -2.220 8.392 0.092 1.00 0.00 C ATOM 592 CG LYS A 44 -3.578 8.682 0.708 1.00 0.00 C ATOM 593 CD LYS A 44 -4.364 9.684 -0.122 1.00 0.00 C ATOM 594 CE LYS A 44 -5.631 10.127 0.594 1.00 0.00 C ATOM 595 NZ LYS A 44 -5.377 11.269 1.515 1.00 0.00 N ATOM 0 H LYS A 44 -2.569 5.929 0.700 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.264 7.739 0.703 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.730 9.336 -0.149 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.363 7.858 -0.847 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.145 7.755 0.794 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.445 9.069 1.718 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.740 10.553 -0.332 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.624 9.239 -1.082 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.382 10.414 -0.142 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.041 9.289 1.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.265 11.541 1.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.679 10.988 2.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.010 12.077 0.973 1.00 0.00 H new ATOM 609 N TYR A 45 -2.159 7.197 3.234 1.00 0.00 N ATOM 610 CA TYR A 45 -2.391 7.505 4.640 1.00 0.00 C ATOM 611 C TYR A 45 -1.074 7.597 5.403 1.00 0.00 C ATOM 612 O TYR A 45 -0.896 8.466 6.258 1.00 0.00 O ATOM 613 CB TYR A 45 -3.288 6.441 5.275 1.00 0.00 C ATOM 614 CG TYR A 45 -4.758 6.633 4.978 1.00 0.00 C ATOM 615 CD1 TYR A 45 -5.193 6.949 3.696 1.00 0.00 C ATOM 616 CD2 TYR A 45 -5.713 6.499 5.979 1.00 0.00 C ATOM 617 CE1 TYR A 45 -6.535 7.126 3.420 1.00 0.00 C ATOM 618 CE2 TYR A 45 -7.057 6.672 5.711 1.00 0.00 C ATOM 619 CZ TYR A 45 -7.464 6.985 4.431 1.00 0.00 C ATOM 620 OH TYR A 45 -8.801 7.160 4.161 1.00 0.00 O ATOM 0 H TYR A 45 -2.569 6.317 2.922 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.890 8.473 4.696 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.979 5.458 4.919 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.140 6.450 6.355 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.469 7.058 2.902 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.399 6.256 6.983 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -6.855 7.373 2.419 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.786 6.563 6.500 1.00 0.00 H new ATOM 0 HH TYR A 45 -9.321 7.024 4.981 1.00 0.00 H new ATOM 630 N PHE A 46 -0.151 6.694 5.088 1.00 0.00 N ATOM 631 CA PHE A 46 1.152 6.672 5.743 1.00 0.00 C ATOM 632 C PHE A 46 2.279 6.715 4.715 1.00 0.00 C ATOM 633 O PHE A 46 2.707 5.681 4.204 1.00 0.00 O ATOM 634 CB PHE A 46 1.288 5.420 6.612 1.00 0.00 C ATOM 635 CG PHE A 46 0.002 5.002 7.266 1.00 0.00 C ATOM 636 CD1 PHE A 46 -1.036 4.479 6.513 1.00 0.00 C ATOM 637 CD2 PHE A 46 -0.167 5.131 8.635 1.00 0.00 C ATOM 638 CE1 PHE A 46 -2.221 4.095 7.113 1.00 0.00 C ATOM 639 CE2 PHE A 46 -1.349 4.748 9.241 1.00 0.00 C ATOM 640 CZ PHE A 46 -2.377 4.229 8.478 1.00 0.00 C ATOM 0 H PHE A 46 -0.281 5.968 4.383 1.00 0.00 H new ATOM 0 HA PHE A 46 1.227 7.556 6.376 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.657 4.599 5.997 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.036 5.602 7.383 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.919 4.370 5.445 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.634 5.536 9.236 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.024 3.691 6.514 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.469 4.854 10.309 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.301 3.929 8.949 1.00 0.00 H new ATOM 650 N GLN A 47 2.752 7.921 4.416 1.00 0.00 N ATOM 651 CA GLN A 47 3.829 8.099 3.448 1.00 0.00 C ATOM 652 C GLN A 47 4.936 7.075 3.668 1.00 0.00 C ATOM 653 O GLN A 47 5.675 6.738 2.744 1.00 0.00 O ATOM 654 CB GLN A 47 4.400 9.515 3.544 1.00 0.00 C ATOM 655 CG GLN A 47 3.677 10.524 2.667 1.00 0.00 C ATOM 656 CD GLN A 47 2.169 10.389 2.743 1.00 0.00 C ATOM 657 OE1 GLN A 47 1.557 9.690 1.936 1.00 0.00 O ATOM 658 NE2 GLN A 47 1.562 11.059 3.715 1.00 0.00 N ATOM 0 H GLN A 47 2.407 8.788 4.829 1.00 0.00 H new ATOM 0 HA GLN A 47 3.415 7.948 2.451 1.00 0.00 H new ATOM 0 HB2 GLN A 47 4.352 9.847 4.581 1.00 0.00 H new ATOM 0 HB3 GLN A 47 5.453 9.493 3.265 1.00 0.00 H new ATOM 0 HG2 GLN A 47 3.963 11.532 2.968 1.00 0.00 H new ATOM 0 HG3 GLN A 47 3.998 10.397 1.633 1.00 0.00 H new ATOM 0 HE21 GLN A 47 2.109 11.627 4.362 1.00 0.00 H new ATOM 0 HE22 GLN A 47 0.548 11.006 3.815 1.00 0.00 H new ATOM 667 N GLN A 48 5.044 6.583 4.899 1.00 0.00 N ATOM 668 CA GLN A 48 6.062 5.597 5.240 1.00 0.00 C ATOM 669 C GLN A 48 5.431 4.239 5.529 1.00 0.00 C ATOM 670 O GLN A 48 4.211 4.124 5.650 1.00 0.00 O ATOM 671 CB GLN A 48 6.868 6.065 6.454 1.00 0.00 C ATOM 672 CG GLN A 48 7.604 7.376 6.226 1.00 0.00 C ATOM 673 CD GLN A 48 8.309 7.874 7.472 1.00 0.00 C ATOM 674 OE1 GLN A 48 7.969 8.927 8.012 1.00 0.00 O ATOM 675 NE2 GLN A 48 9.296 7.117 7.937 1.00 0.00 N ATOM 0 H GLN A 48 4.439 6.851 5.675 1.00 0.00 H new ATOM 0 HA GLN A 48 6.730 5.492 4.385 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.196 6.178 7.304 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.591 5.293 6.720 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.335 7.244 5.428 1.00 0.00 H new ATOM 0 HG3 GLN A 48 6.895 8.132 5.887 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.544 6.252 7.458 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.806 7.401 8.774 1.00 0.00 H new ATOM 684 N CYS A 49 6.269 3.214 5.636 1.00 0.00 N ATOM 685 CA CYS A 49 5.793 1.862 5.909 1.00 0.00 C ATOM 686 C CYS A 49 5.455 1.693 7.388 1.00 0.00 C ATOM 687 O CYS A 49 6.302 1.858 8.266 1.00 0.00 O ATOM 688 CB CYS A 49 6.847 0.835 5.494 1.00 0.00 C ATOM 689 SG CYS A 49 6.280 -0.894 5.593 1.00 0.00 S ATOM 0 H CYS A 49 7.281 3.293 5.538 1.00 0.00 H new ATOM 0 HA CYS A 49 4.887 1.697 5.326 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.161 1.045 4.472 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.725 0.955 6.128 1.00 0.00 H new ATOM 0 HG CYS A 49 5.135 -0.941 6.208 1.00 0.00 H new ATOM 694 N PRO A 50 4.189 1.354 7.670 1.00 0.00 N ATOM 695 CA PRO A 50 3.711 1.153 9.041 1.00 0.00 C ATOM 696 C PRO A 50 4.292 -0.103 9.679 1.00 0.00 C ATOM 697 O PRO A 50 3.868 -0.515 10.758 1.00 0.00 O ATOM 698 CB PRO A 50 2.195 1.014 8.871 1.00 0.00 C ATOM 699 CG PRO A 50 2.014 0.524 7.475 1.00 0.00 C ATOM 700 CD PRO A 50 3.126 1.141 6.673 1.00 0.00 C ATOM 0 HA PRO A 50 4.007 1.969 9.700 1.00 0.00 H new ATOM 0 HB2 PRO A 50 1.778 0.313 9.594 1.00 0.00 H new ATOM 0 HB3 PRO A 50 1.690 1.968 9.024 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.061 -0.564 7.434 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.040 0.816 7.082 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.455 0.482 5.869 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.816 2.078 6.210 1.00 0.00 H new ATOM 708 N MET A 51 5.267 -0.707 9.007 1.00 0.00 N ATOM 709 CA MET A 51 5.907 -1.915 9.511 1.00 0.00 C ATOM 710 C MET A 51 7.387 -1.671 9.791 1.00 0.00 C ATOM 711 O MET A 51 7.845 -1.805 10.926 1.00 0.00 O ATOM 712 CB MET A 51 5.749 -3.059 8.508 1.00 0.00 C ATOM 713 CG MET A 51 4.460 -3.845 8.680 1.00 0.00 C ATOM 714 SD MET A 51 4.634 -5.578 8.211 1.00 0.00 S ATOM 715 CE MET A 51 5.223 -5.415 6.527 1.00 0.00 C ATOM 0 H MET A 51 5.630 -0.379 8.112 1.00 0.00 H new ATOM 0 HA MET A 51 5.419 -2.190 10.446 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.785 -2.652 7.497 1.00 0.00 H new ATOM 0 HB3 MET A 51 6.595 -3.739 8.608 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.138 -3.785 9.720 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.676 -3.386 8.077 1.00 0.00 H new ATOM 0 HE1 MET A 51 4.734 -6.158 5.897 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.993 -4.416 6.156 1.00 0.00 H new ATOM 0 HE3 MET A 51 6.301 -5.572 6.502 1.00 0.00 H new ATOM 725 N CYS A 52 8.129 -1.311 8.750 1.00 0.00 N ATOM 726 CA CYS A 52 9.558 -1.047 8.883 1.00 0.00 C ATOM 727 C CYS A 52 9.824 0.449 9.020 1.00 0.00 C ATOM 728 O CYS A 52 10.893 0.862 9.470 1.00 0.00 O ATOM 729 CB CYS A 52 10.315 -1.603 7.674 1.00 0.00 C ATOM 730 SG CYS A 52 9.804 -0.881 6.081 1.00 0.00 S ATOM 0 H CYS A 52 7.765 -1.195 7.804 1.00 0.00 H new ATOM 0 HA CYS A 52 9.912 -1.545 9.786 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.382 -1.428 7.815 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.172 -2.683 7.634 1.00 0.00 H new ATOM 0 HG CYS A 52 8.527 -1.058 5.914 1.00 0.00 H new ATOM 735 N ARG A 53 8.844 1.258 8.627 1.00 0.00 N ATOM 736 CA ARG A 53 8.973 2.708 8.706 1.00 0.00 C ATOM 737 C ARG A 53 10.085 3.205 7.787 1.00 0.00 C ATOM 738 O ARG A 53 10.942 3.985 8.201 1.00 0.00 O ATOM 739 CB ARG A 53 9.256 3.139 10.146 1.00 0.00 C ATOM 740 CG ARG A 53 8.224 2.639 11.144 1.00 0.00 C ATOM 741 CD ARG A 53 6.892 3.353 10.974 1.00 0.00 C ATOM 742 NE ARG A 53 6.822 4.577 11.767 1.00 0.00 N ATOM 743 CZ ARG A 53 5.681 5.128 12.168 1.00 0.00 C ATOM 744 NH1 ARG A 53 4.522 4.564 11.855 1.00 0.00 N ATOM 745 NH2 ARG A 53 5.699 6.243 12.887 1.00 0.00 N ATOM 0 H ARG A 53 7.953 0.933 8.251 1.00 0.00 H new ATOM 0 HA ARG A 53 8.031 3.150 8.381 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.240 2.773 10.439 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.294 4.227 10.190 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.082 1.566 11.015 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.593 2.792 12.158 1.00 0.00 H new ATOM 0 HD2 ARG A 53 6.742 3.594 9.922 1.00 0.00 H new ATOM 0 HD3 ARG A 53 6.082 2.685 11.267 1.00 0.00 H new ATOM 0 HE ARG A 53 7.696 5.034 12.027 1.00 0.00 H new ATOM 0 HH11 ARG A 53 4.505 3.705 11.305 1.00 0.00 H new ATOM 0 HH12 ARG A 53 3.648 4.989 12.164 1.00 0.00 H new ATOM 0 HH21 ARG A 53 6.589 6.677 13.132 1.00 0.00 H new ATOM 0 HH22 ARG A 53 4.823 6.666 13.195 1.00 0.00 H new ATOM 759 N GLN A 54 10.063 2.748 6.539 1.00 0.00 N ATOM 760 CA GLN A 54 11.070 3.146 5.563 1.00 0.00 C ATOM 761 C GLN A 54 10.492 4.134 4.555 1.00 0.00 C ATOM 762 O GLN A 54 9.541 3.820 3.838 1.00 0.00 O ATOM 763 CB GLN A 54 11.617 1.918 4.833 1.00 0.00 C ATOM 764 CG GLN A 54 13.070 2.061 4.405 1.00 0.00 C ATOM 765 CD GLN A 54 13.748 0.724 4.185 1.00 0.00 C ATOM 766 OE1 GLN A 54 14.673 0.356 4.911 1.00 0.00 O ATOM 767 NE2 GLN A 54 13.290 -0.014 3.181 1.00 0.00 N ATOM 0 H GLN A 54 9.359 2.102 6.180 1.00 0.00 H new ATOM 0 HA GLN A 54 11.884 3.635 6.098 1.00 0.00 H new ATOM 0 HB2 GLN A 54 11.522 1.048 5.482 1.00 0.00 H new ATOM 0 HB3 GLN A 54 11.005 1.727 3.952 1.00 0.00 H new ATOM 0 HG2 GLN A 54 13.118 2.644 3.485 1.00 0.00 H new ATOM 0 HG3 GLN A 54 13.615 2.620 5.166 1.00 0.00 H new ATOM 0 HE21 GLN A 54 12.522 0.329 2.605 1.00 0.00 H new ATOM 0 HE22 GLN A 54 13.706 -0.925 2.986 1.00 0.00 H new ATOM 776 N PHE A 55 11.070 5.330 4.506 1.00 0.00 N ATOM 777 CA PHE A 55 10.611 6.364 3.587 1.00 0.00 C ATOM 778 C PHE A 55 10.237 5.764 2.234 1.00 0.00 C ATOM 779 O PHE A 55 11.089 5.229 1.524 1.00 0.00 O ATOM 780 CB PHE A 55 11.694 7.430 3.403 1.00 0.00 C ATOM 781 CG PHE A 55 11.544 8.225 2.138 1.00 0.00 C ATOM 782 CD1 PHE A 55 10.559 9.192 2.024 1.00 0.00 C ATOM 783 CD2 PHE A 55 12.388 8.004 1.062 1.00 0.00 C ATOM 784 CE1 PHE A 55 10.419 9.924 0.860 1.00 0.00 C ATOM 785 CE2 PHE A 55 12.253 8.733 -0.105 1.00 0.00 C ATOM 786 CZ PHE A 55 11.268 9.696 -0.205 1.00 0.00 C ATOM 0 H PHE A 55 11.857 5.607 5.092 1.00 0.00 H new ATOM 0 HA PHE A 55 9.723 6.828 4.016 1.00 0.00 H new ATOM 0 HB2 PHE A 55 11.672 8.110 4.255 1.00 0.00 H new ATOM 0 HB3 PHE A 55 12.671 6.948 3.406 1.00 0.00 H new ATOM 0 HD1 PHE A 55 9.893 9.376 2.854 1.00 0.00 H new ATOM 0 HD2 PHE A 55 13.161 7.253 1.136 1.00 0.00 H new ATOM 0 HE1 PHE A 55 9.646 10.674 0.783 1.00 0.00 H new ATOM 0 HE2 PHE A 55 12.917 8.550 -0.937 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.162 10.269 -1.114 1.00 0.00 H new ATOM 796 N VAL A 56 8.959 5.856 1.886 1.00 0.00 N ATOM 797 CA VAL A 56 8.470 5.324 0.619 1.00 0.00 C ATOM 798 C VAL A 56 8.926 6.187 -0.552 1.00 0.00 C ATOM 799 O VAL A 56 8.423 7.292 -0.752 1.00 0.00 O ATOM 800 CB VAL A 56 6.934 5.228 0.606 1.00 0.00 C ATOM 801 CG1 VAL A 56 6.441 4.750 -0.752 1.00 0.00 C ATOM 802 CG2 VAL A 56 6.447 4.307 1.713 1.00 0.00 C ATOM 0 H VAL A 56 8.242 6.294 2.464 1.00 0.00 H new ATOM 0 HA VAL A 56 8.889 4.323 0.513 1.00 0.00 H new ATOM 0 HB VAL A 56 6.524 6.222 0.786 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.353 4.688 -0.743 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.758 5.453 -1.522 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.859 3.766 -0.965 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.359 4.252 1.688 1.00 0.00 H new ATOM 0 HG22 VAL A 56 6.864 3.311 1.567 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.768 4.697 2.679 1.00 0.00 H new ATOM 812 N GLN A 57 9.881 5.675 -1.321 1.00 0.00 N ATOM 813 CA GLN A 57 10.404 6.400 -2.473 1.00 0.00 C ATOM 814 C GLN A 57 9.601 6.079 -3.729 1.00 0.00 C ATOM 815 O GLN A 57 9.359 6.952 -4.563 1.00 0.00 O ATOM 816 CB GLN A 57 11.877 6.055 -2.693 1.00 0.00 C ATOM 817 CG GLN A 57 12.094 4.691 -3.330 1.00 0.00 C ATOM 818 CD GLN A 57 13.560 4.384 -3.569 1.00 0.00 C ATOM 819 OE1 GLN A 57 14.275 5.164 -4.199 1.00 0.00 O ATOM 820 NE2 GLN A 57 14.015 3.243 -3.066 1.00 0.00 N ATOM 0 H GLN A 57 10.308 4.762 -1.168 1.00 0.00 H new ATOM 0 HA GLN A 57 10.315 7.467 -2.270 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.330 6.818 -3.326 1.00 0.00 H new ATOM 0 HB3 GLN A 57 12.396 6.086 -1.735 1.00 0.00 H new ATOM 0 HG2 GLN A 57 11.666 3.922 -2.687 1.00 0.00 H new ATOM 0 HG3 GLN A 57 11.559 4.648 -4.278 1.00 0.00 H new ATOM 0 HE21 GLN A 57 13.387 2.626 -2.550 1.00 0.00 H new ATOM 0 HE22 GLN A 57 14.993 2.983 -3.195 1.00 0.00 H new ATOM 829 N GLU A 58 9.191 4.821 -3.859 1.00 0.00 N ATOM 830 CA GLU A 58 8.415 4.386 -5.014 1.00 0.00 C ATOM 831 C GLU A 58 7.338 3.387 -4.602 1.00 0.00 C ATOM 832 O GLU A 58 7.581 2.495 -3.788 1.00 0.00 O ATOM 833 CB GLU A 58 9.334 3.758 -6.064 1.00 0.00 C ATOM 834 CG GLU A 58 10.281 2.713 -5.498 1.00 0.00 C ATOM 835 CD GLU A 58 11.567 2.600 -6.295 1.00 0.00 C ATOM 836 OE1 GLU A 58 11.560 2.960 -7.490 1.00 0.00 O ATOM 837 OE2 GLU A 58 12.582 2.152 -5.719 1.00 0.00 O ATOM 0 H GLU A 58 9.383 4.086 -3.179 1.00 0.00 H new ATOM 0 HA GLU A 58 7.928 5.261 -5.443 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.723 3.299 -6.841 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.918 4.545 -6.541 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.519 2.965 -4.465 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.781 1.745 -5.483 1.00 0.00 H new ATOM 844 N SER A 59 6.146 3.544 -5.169 1.00 0.00 N ATOM 845 CA SER A 59 5.029 2.659 -4.858 1.00 0.00 C ATOM 846 C SER A 59 4.236 2.321 -6.117 1.00 0.00 C ATOM 847 O SER A 59 3.733 3.210 -6.805 1.00 0.00 O ATOM 848 CB SER A 59 4.110 3.308 -3.821 1.00 0.00 C ATOM 849 OG SER A 59 3.447 4.437 -4.365 1.00 0.00 O ATOM 0 H SER A 59 5.929 4.275 -5.846 1.00 0.00 H new ATOM 0 HA SER A 59 5.434 1.735 -4.446 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.375 2.581 -3.476 1.00 0.00 H new ATOM 0 HB3 SER A 59 4.693 3.609 -2.951 1.00 0.00 H new ATOM 0 HG SER A 59 3.393 4.346 -5.339 1.00 0.00 H new ATOM 855 N PHE A 60 4.131 1.030 -6.414 1.00 0.00 N ATOM 856 CA PHE A 60 3.401 0.574 -7.590 1.00 0.00 C ATOM 857 C PHE A 60 2.381 -0.498 -7.215 1.00 0.00 C ATOM 858 O PHE A 60 2.570 -1.240 -6.253 1.00 0.00 O ATOM 859 CB PHE A 60 4.372 0.024 -8.638 1.00 0.00 C ATOM 860 CG PHE A 60 4.927 -1.328 -8.291 1.00 0.00 C ATOM 861 CD1 PHE A 60 4.106 -2.444 -8.279 1.00 0.00 C ATOM 862 CD2 PHE A 60 6.267 -1.482 -7.977 1.00 0.00 C ATOM 863 CE1 PHE A 60 4.615 -3.690 -7.960 1.00 0.00 C ATOM 864 CE2 PHE A 60 6.780 -2.725 -7.658 1.00 0.00 C ATOM 865 CZ PHE A 60 5.953 -3.831 -7.650 1.00 0.00 C ATOM 0 H PHE A 60 4.542 0.282 -5.856 1.00 0.00 H new ATOM 0 HA PHE A 60 2.869 1.428 -8.010 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.860 -0.038 -9.598 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.197 0.726 -8.761 1.00 0.00 H new ATOM 0 HD1 PHE A 60 3.059 -2.340 -8.521 1.00 0.00 H new ATOM 0 HD2 PHE A 60 6.919 -0.621 -7.981 1.00 0.00 H new ATOM 0 HE1 PHE A 60 3.966 -4.553 -7.953 1.00 0.00 H new ATOM 0 HE2 PHE A 60 7.827 -2.831 -7.415 1.00 0.00 H new ATOM 0 HZ PHE A 60 6.352 -4.804 -7.402 1.00 0.00 H new ATOM 875 N ALA A 61 1.298 -0.571 -7.983 1.00 0.00 N ATOM 876 CA ALA A 61 0.249 -1.550 -7.734 1.00 0.00 C ATOM 877 C ALA A 61 0.674 -2.940 -8.194 1.00 0.00 C ATOM 878 O ALA A 61 1.118 -3.121 -9.329 1.00 0.00 O ATOM 879 CB ALA A 61 -1.039 -1.133 -8.428 1.00 0.00 C ATOM 0 H ALA A 61 1.125 0.037 -8.783 1.00 0.00 H new ATOM 0 HA ALA A 61 0.073 -1.590 -6.659 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.814 -1.874 -8.233 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.360 -0.164 -8.047 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -0.867 -1.062 -9.502 1.00 0.00 H new ATOM 885 N LEU A 62 0.539 -3.920 -7.306 1.00 0.00 N ATOM 886 CA LEU A 62 0.911 -5.295 -7.621 1.00 0.00 C ATOM 887 C LEU A 62 0.420 -5.686 -9.011 1.00 0.00 C ATOM 888 O LEU A 62 1.204 -6.107 -9.862 1.00 0.00 O ATOM 889 CB LEU A 62 0.335 -6.251 -6.577 1.00 0.00 C ATOM 890 CG LEU A 62 0.943 -6.161 -5.176 1.00 0.00 C ATOM 891 CD1 LEU A 62 0.144 -7.001 -4.192 1.00 0.00 C ATOM 892 CD2 LEU A 62 2.400 -6.602 -5.198 1.00 0.00 C ATOM 0 H LEU A 62 0.175 -3.788 -6.363 1.00 0.00 H new ATOM 0 HA LEU A 62 1.999 -5.364 -7.607 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.737 -6.069 -6.499 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.459 -7.271 -6.940 1.00 0.00 H new ATOM 0 HG LEU A 62 0.904 -5.122 -4.849 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.592 -6.925 -3.201 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.883 -6.639 -4.155 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.150 -8.042 -4.514 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.817 -6.532 -4.193 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.463 -7.633 -5.545 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.965 -5.957 -5.871 1.00 0.00 H new