USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=14 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= -3.55! USER MOD Set 1.2: A 35 HIS : no HD1:sc= -2.49! C(o=-8!,f=-9.4!) USER MOD Set 1.3: A 49 CYS SG : rot 24:sc= -0.542 USER MOD Set 1.4: A 51 MET CE :methyl 179:sc= -0.064 (180deg=-0.0689) USER MOD Set 1.5: A 52 CYS SG : rot -63:sc= -1.34 USER MOD Set 2.1: A 18 CYS SG : rot 25:sc= -3.59! USER MOD Set 2.2: A 21 CYS SG : rot -54:sc= 0.459 USER MOD Set 2.3: A 39 CYS SG : rot 62:sc= -0.707 USER MOD Set 2.4: A 42 CYS SG : rot 123:sc= 0.164 USER MOD Single : A 22 GLN : amide:sc=-0.00701 K(o=-0.007,f=-0.7) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.182 K(o=-0.18,f=-0.94) USER MOD Single : A 36 THR OG1 : rot 57:sc= 0.371 USER MOD Single : A 37 CYS SG : rot -159:sc= 0.404 USER MOD Single : A 44 LYS NZ :NH3+ 176:sc= 0.0136 (180deg=0.0122) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 GLN : amide:sc= -2.02 K(o=-2,f=-6.7!) USER MOD Single : A 57 GLN : amide:sc= -0.843 X(o=-0.84,f=-1.3) USER MOD Single : A 59 SER OG : rot 27:sc= 0.591 USER MOD ----------------------------------------------------------------- ATOM 211 N CYS A 18 -4.084 -5.789 4.384 1.00 0.00 N ATOM 212 CA CYS A 18 -3.706 -4.570 5.087 1.00 0.00 C ATOM 213 C CYS A 18 -3.561 -4.827 6.585 1.00 0.00 C ATOM 214 O CYS A 18 -4.011 -5.853 7.095 1.00 0.00 O ATOM 215 CB CYS A 18 -4.744 -3.472 4.845 1.00 0.00 C ATOM 216 SG CYS A 18 -4.197 -1.808 5.347 1.00 0.00 S ATOM 0 HA CYS A 18 -2.742 -4.241 4.698 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.999 -3.455 3.785 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.655 -3.722 5.388 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.898 -1.755 5.332 1.00 0.00 H new ATOM 221 N VAL A 19 -2.931 -3.888 7.283 1.00 0.00 N ATOM 222 CA VAL A 19 -2.730 -4.013 8.722 1.00 0.00 C ATOM 223 C VAL A 19 -3.309 -2.814 9.464 1.00 0.00 C ATOM 224 O VAL A 19 -3.853 -2.952 10.560 1.00 0.00 O ATOM 225 CB VAL A 19 -1.234 -4.144 9.069 1.00 0.00 C ATOM 226 CG1 VAL A 19 -0.607 -5.298 8.302 1.00 0.00 C ATOM 227 CG2 VAL A 19 -0.504 -2.842 8.781 1.00 0.00 C ATOM 0 H VAL A 19 -2.551 -3.033 6.876 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.250 -4.917 9.038 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.143 -4.356 10.134 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.449 -5.375 8.560 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.113 -6.227 8.564 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.707 -5.120 7.231 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.551 -2.953 9.032 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.601 -2.596 7.724 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.937 -2.042 9.381 1.00 0.00 H new ATOM 237 N VAL A 20 -3.187 -1.635 8.859 1.00 0.00 N ATOM 238 CA VAL A 20 -3.701 -0.411 9.462 1.00 0.00 C ATOM 239 C VAL A 20 -5.212 -0.482 9.649 1.00 0.00 C ATOM 240 O VAL A 20 -5.757 0.070 10.605 1.00 0.00 O ATOM 241 CB VAL A 20 -3.358 0.822 8.606 1.00 0.00 C ATOM 242 CG1 VAL A 20 -1.862 1.096 8.637 1.00 0.00 C ATOM 243 CG2 VAL A 20 -3.842 0.629 7.177 1.00 0.00 C ATOM 0 H VAL A 20 -2.737 -1.503 7.953 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.222 -0.313 10.436 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.870 1.687 9.026 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.640 1.971 8.026 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.547 1.281 9.664 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.326 0.233 8.243 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.591 1.510 6.586 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.359 -0.248 6.745 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.923 0.486 7.175 1.00 0.00 H new ATOM 253 N CYS A 21 -5.885 -1.166 8.730 1.00 0.00 N ATOM 254 CA CYS A 21 -7.335 -1.311 8.793 1.00 0.00 C ATOM 255 C CYS A 21 -7.736 -2.783 8.778 1.00 0.00 C ATOM 256 O CYS A 21 -8.627 -3.200 9.517 1.00 0.00 O ATOM 257 CB CYS A 21 -7.991 -0.579 7.620 1.00 0.00 C ATOM 258 SG CYS A 21 -7.681 -1.347 5.997 1.00 0.00 S ATOM 0 H CYS A 21 -5.449 -1.629 7.932 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.680 -0.869 9.728 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.067 -0.534 7.789 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.629 0.449 7.599 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.401 -1.486 5.820 1.00 0.00 H new ATOM 263 N GLN A 22 -7.070 -3.563 7.931 1.00 0.00 N ATOM 264 CA GLN A 22 -7.358 -4.988 7.820 1.00 0.00 C ATOM 265 C GLN A 22 -8.792 -5.220 7.356 1.00 0.00 C ATOM 266 O GLN A 22 -9.496 -6.077 7.886 1.00 0.00 O ATOM 267 CB GLN A 22 -7.126 -5.683 9.162 1.00 0.00 C ATOM 268 CG GLN A 22 -5.677 -5.648 9.624 1.00 0.00 C ATOM 269 CD GLN A 22 -5.509 -6.112 11.056 1.00 0.00 C ATOM 270 OE1 GLN A 22 -6.425 -6.687 11.646 1.00 0.00 O ATOM 271 NE2 GLN A 22 -4.335 -5.867 11.625 1.00 0.00 N ATOM 0 H GLN A 22 -6.329 -3.232 7.313 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.682 -5.412 7.077 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -7.751 -5.210 9.919 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.449 -6.721 9.085 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -5.076 -6.279 8.969 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.294 -4.632 9.528 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.604 -5.388 11.100 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -4.164 -6.158 12.588 1.00 0.00 H new ATOM 280 N ASN A 23 -9.218 -4.447 6.362 1.00 0.00 N ATOM 281 CA ASN A 23 -10.570 -4.568 5.826 1.00 0.00 C ATOM 282 C ASN A 23 -10.544 -4.689 4.305 1.00 0.00 C ATOM 283 O ASN A 23 -11.310 -5.454 3.720 1.00 0.00 O ATOM 284 CB ASN A 23 -11.414 -3.360 6.238 1.00 0.00 C ATOM 285 CG ASN A 23 -12.896 -3.677 6.281 1.00 0.00 C ATOM 286 OD1 ASN A 23 -13.580 -3.638 5.257 1.00 0.00 O ATOM 287 ND2 ASN A 23 -13.400 -3.992 7.468 1.00 0.00 N ATOM 0 H ASN A 23 -8.648 -3.731 5.912 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.017 -5.473 6.237 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.091 -3.013 7.219 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.240 -2.543 5.538 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -14.391 -4.214 7.558 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -12.796 -4.012 8.290 1.00 0.00 H new ATOM 294 N GLY A 24 -9.656 -3.930 3.672 1.00 0.00 N ATOM 295 CA GLY A 24 -9.546 -3.967 2.225 1.00 0.00 C ATOM 296 C GLY A 24 -8.324 -4.732 1.756 1.00 0.00 C ATOM 297 O GLY A 24 -7.392 -4.964 2.528 1.00 0.00 O ATOM 0 H GLY A 24 -9.011 -3.290 4.135 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.441 -4.427 1.807 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.503 -2.948 1.841 1.00 0.00 H new ATOM 301 N THR A 25 -8.325 -5.128 0.487 1.00 0.00 N ATOM 302 CA THR A 25 -7.211 -5.873 -0.083 1.00 0.00 C ATOM 303 C THR A 25 -6.090 -4.938 -0.520 1.00 0.00 C ATOM 304 O THR A 25 -6.308 -4.014 -1.305 1.00 0.00 O ATOM 305 CB THR A 25 -7.659 -6.719 -1.290 1.00 0.00 C ATOM 306 OG1 THR A 25 -6.542 -7.434 -1.829 1.00 0.00 O ATOM 307 CG2 THR A 25 -8.272 -5.839 -2.369 1.00 0.00 C ATOM 0 H THR A 25 -9.087 -4.944 -0.166 1.00 0.00 H new ATOM 0 HA THR A 25 -6.842 -6.537 0.699 1.00 0.00 H new ATOM 0 HB THR A 25 -8.413 -7.428 -0.949 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.836 -7.971 -2.595 1.00 0.00 H new ATOM 0 HG21 THR A 25 -8.581 -6.458 -3.211 1.00 0.00 H new ATOM 0 HG22 THR A 25 -9.140 -5.318 -1.964 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.535 -5.110 -2.706 1.00 0.00 H new ATOM 315 N VAL A 26 -4.888 -5.181 -0.009 1.00 0.00 N ATOM 316 CA VAL A 26 -3.731 -4.361 -0.348 1.00 0.00 C ATOM 317 C VAL A 26 -3.250 -4.649 -1.766 1.00 0.00 C ATOM 318 O VAL A 26 -2.992 -5.799 -2.122 1.00 0.00 O ATOM 319 CB VAL A 26 -2.568 -4.596 0.635 1.00 0.00 C ATOM 320 CG1 VAL A 26 -2.868 -3.950 1.979 1.00 0.00 C ATOM 321 CG2 VAL A 26 -2.300 -6.084 0.797 1.00 0.00 C ATOM 0 H VAL A 26 -4.689 -5.940 0.642 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.050 -3.321 -0.280 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.670 -4.131 0.227 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.036 -4.126 2.661 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -3.006 -2.877 1.844 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.777 -4.383 2.396 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.476 -6.231 1.495 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.194 -6.575 1.182 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.038 -6.514 -0.170 1.00 0.00 H new ATOM 331 N ASN A 27 -3.131 -3.599 -2.570 1.00 0.00 N ATOM 332 CA ASN A 27 -2.680 -3.739 -3.949 1.00 0.00 C ATOM 333 C ASN A 27 -1.563 -2.747 -4.261 1.00 0.00 C ATOM 334 O ASN A 27 -1.419 -2.294 -5.397 1.00 0.00 O ATOM 335 CB ASN A 27 -3.848 -3.527 -4.914 1.00 0.00 C ATOM 336 CG ASN A 27 -3.568 -4.089 -6.294 1.00 0.00 C ATOM 337 OD1 ASN A 27 -3.023 -5.185 -6.432 1.00 0.00 O ATOM 338 ND2 ASN A 27 -3.942 -3.340 -7.325 1.00 0.00 N ATOM 0 H ASN A 27 -3.341 -2.641 -2.290 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.291 -4.749 -4.076 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.742 -3.999 -4.507 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.060 -2.461 -4.995 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.781 -3.667 -8.278 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.390 -2.438 -7.164 1.00 0.00 H new ATOM 345 N TRP A 28 -0.775 -2.415 -3.245 1.00 0.00 N ATOM 346 CA TRP A 28 0.329 -1.477 -3.409 1.00 0.00 C ATOM 347 C TRP A 28 1.533 -1.899 -2.574 1.00 0.00 C ATOM 348 O TRP A 28 1.382 -2.385 -1.453 1.00 0.00 O ATOM 349 CB TRP A 28 -0.110 -0.066 -3.016 1.00 0.00 C ATOM 350 CG TRP A 28 -1.064 0.554 -3.991 1.00 0.00 C ATOM 351 CD1 TRP A 28 -2.419 0.381 -4.035 1.00 0.00 C ATOM 352 CD2 TRP A 28 -0.737 1.444 -5.063 1.00 0.00 C ATOM 353 NE1 TRP A 28 -2.953 1.109 -5.070 1.00 0.00 N ATOM 354 CE2 TRP A 28 -1.942 1.771 -5.716 1.00 0.00 C ATOM 355 CE3 TRP A 28 0.456 1.998 -5.535 1.00 0.00 C ATOM 356 CZ2 TRP A 28 -1.985 2.625 -6.814 1.00 0.00 C ATOM 357 CZ3 TRP A 28 0.412 2.846 -6.625 1.00 0.00 C ATOM 358 CH2 TRP A 28 -0.802 3.154 -7.255 1.00 0.00 C ATOM 0 H TRP A 28 -0.880 -2.781 -2.299 1.00 0.00 H new ATOM 0 HA TRP A 28 0.621 -1.480 -4.459 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.578 -0.100 -2.032 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.771 0.569 -2.927 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.987 -0.237 -3.356 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.942 1.150 -5.318 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.396 1.767 -5.056 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.919 2.862 -7.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.328 3.279 -6.998 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.804 3.821 -8.104 1.00 0.00 H new ATOM 369 N VAL A 29 2.727 -1.713 -3.127 1.00 0.00 N ATOM 370 CA VAL A 29 3.956 -2.074 -2.432 1.00 0.00 C ATOM 371 C VAL A 29 4.725 -0.834 -1.995 1.00 0.00 C ATOM 372 O VAL A 29 4.841 0.136 -2.745 1.00 0.00 O ATOM 373 CB VAL A 29 4.868 -2.944 -3.318 1.00 0.00 C ATOM 374 CG1 VAL A 29 4.141 -4.208 -3.753 1.00 0.00 C ATOM 375 CG2 VAL A 29 5.348 -2.153 -4.526 1.00 0.00 C ATOM 0 H VAL A 29 2.869 -1.314 -4.055 1.00 0.00 H new ATOM 0 HA VAL A 29 3.664 -2.646 -1.551 1.00 0.00 H new ATOM 0 HB VAL A 29 5.740 -3.238 -2.734 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.800 -4.810 -4.378 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.851 -4.782 -2.873 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.250 -3.938 -4.320 1.00 0.00 H new ATOM 0 HG21 VAL A 29 5.991 -2.783 -5.141 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.489 -1.829 -5.113 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.908 -1.280 -4.190 1.00 0.00 H new ATOM 385 N LEU A 30 5.252 -0.870 -0.775 1.00 0.00 N ATOM 386 CA LEU A 30 6.012 0.252 -0.237 1.00 0.00 C ATOM 387 C LEU A 30 7.512 0.025 -0.403 1.00 0.00 C ATOM 388 O LEU A 30 8.210 -0.311 0.554 1.00 0.00 O ATOM 389 CB LEU A 30 5.677 0.458 1.242 1.00 0.00 C ATOM 390 CG LEU A 30 4.191 0.553 1.586 1.00 0.00 C ATOM 391 CD1 LEU A 30 4.002 0.749 3.083 1.00 0.00 C ATOM 392 CD2 LEU A 30 3.536 1.687 0.811 1.00 0.00 C ATOM 0 H LEU A 30 5.166 -1.664 -0.141 1.00 0.00 H new ATOM 0 HA LEU A 30 5.735 1.147 -0.795 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.109 -0.366 1.810 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.167 1.371 1.581 1.00 0.00 H new ATOM 0 HG LEU A 30 3.710 -0.382 1.299 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.938 0.815 3.310 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.436 -0.096 3.618 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.497 1.669 3.395 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.478 1.740 1.068 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.019 2.630 1.067 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.641 1.505 -0.259 1.00 0.00 H new ATOM 404 N LEU A 31 8.001 0.212 -1.624 1.00 0.00 N ATOM 405 CA LEU A 31 9.418 0.030 -1.916 1.00 0.00 C ATOM 406 C LEU A 31 10.263 1.073 -1.193 1.00 0.00 C ATOM 407 O LEU A 31 9.782 2.142 -0.814 1.00 0.00 O ATOM 408 CB LEU A 31 9.663 0.116 -3.424 1.00 0.00 C ATOM 409 CG LEU A 31 9.243 -1.106 -4.243 1.00 0.00 C ATOM 410 CD1 LEU A 31 8.826 -0.690 -5.645 1.00 0.00 C ATOM 411 CD2 LEU A 31 10.373 -2.123 -4.299 1.00 0.00 C ATOM 0 H LEU A 31 7.437 0.489 -2.427 1.00 0.00 H new ATOM 0 HA LEU A 31 9.712 -0.958 -1.561 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.132 0.987 -3.809 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.726 0.292 -3.590 1.00 0.00 H new ATOM 0 HG LEU A 31 8.387 -1.571 -3.755 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.530 -1.572 -6.213 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.985 0.001 -5.585 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.663 -0.201 -6.143 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.057 -2.986 -4.885 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.248 -1.669 -4.764 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.624 -2.444 -3.288 1.00 0.00 H new ATOM 423 N PRO A 32 11.551 0.760 -0.997 1.00 0.00 N ATOM 424 CA PRO A 32 12.134 -0.509 -1.443 1.00 0.00 C ATOM 425 C PRO A 32 11.621 -1.697 -0.637 1.00 0.00 C ATOM 426 O PRO A 32 11.237 -2.723 -1.200 1.00 0.00 O ATOM 427 CB PRO A 32 13.634 -0.313 -1.209 1.00 0.00 C ATOM 428 CG PRO A 32 13.719 0.707 -0.127 1.00 0.00 C ATOM 429 CD PRO A 32 12.540 1.620 -0.324 1.00 0.00 C ATOM 0 HA PRO A 32 11.876 -0.734 -2.478 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.113 -1.246 -0.912 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.135 0.028 -2.115 1.00 0.00 H new ATOM 0 HG2 PRO A 32 13.688 0.237 0.856 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.656 1.261 -0.186 1.00 0.00 H new ATOM 0 HD2 PRO A 32 12.163 1.999 0.626 1.00 0.00 H new ATOM 0 HD3 PRO A 32 12.800 2.486 -0.933 1.00 0.00 H new ATOM 437 N CYS A 33 11.616 -1.554 0.684 1.00 0.00 N ATOM 438 CA CYS A 33 11.150 -2.614 1.568 1.00 0.00 C ATOM 439 C CYS A 33 10.124 -3.497 0.864 1.00 0.00 C ATOM 440 O CYS A 33 10.170 -4.723 0.967 1.00 0.00 O ATOM 441 CB CYS A 33 10.540 -2.018 2.838 1.00 0.00 C ATOM 442 SG CYS A 33 8.727 -1.849 2.784 1.00 0.00 S ATOM 0 H CYS A 33 11.930 -0.712 1.166 1.00 0.00 H new ATOM 0 HA CYS A 33 12.008 -3.229 1.840 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.810 -2.646 3.687 1.00 0.00 H new ATOM 0 HB3 CYS A 33 10.981 -1.037 3.014 1.00 0.00 H new ATOM 0 HG CYS A 33 8.398 -0.996 1.860 1.00 0.00 H new ATOM 447 N ARG A 34 9.199 -2.865 0.149 1.00 0.00 N ATOM 448 CA ARG A 34 8.160 -3.592 -0.571 1.00 0.00 C ATOM 449 C ARG A 34 7.248 -4.338 0.398 1.00 0.00 C ATOM 450 O ARG A 34 7.063 -5.550 0.286 1.00 0.00 O ATOM 451 CB ARG A 34 8.789 -4.579 -1.557 1.00 0.00 C ATOM 452 CG ARG A 34 7.808 -5.127 -2.579 1.00 0.00 C ATOM 453 CD ARG A 34 8.501 -6.031 -3.587 1.00 0.00 C ATOM 454 NE ARG A 34 8.948 -7.284 -2.982 1.00 0.00 N ATOM 455 CZ ARG A 34 8.121 -8.242 -2.580 1.00 0.00 C ATOM 456 NH1 ARG A 34 6.811 -8.092 -2.716 1.00 0.00 N ATOM 457 NH2 ARG A 34 8.604 -9.353 -2.039 1.00 0.00 N ATOM 0 H ARG A 34 9.148 -1.851 0.053 1.00 0.00 H new ATOM 0 HA ARG A 34 7.561 -2.868 -1.123 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.608 -4.085 -2.080 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.222 -5.410 -1.000 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.022 -5.684 -2.069 1.00 0.00 H new ATOM 0 HG3 ARG A 34 7.325 -4.301 -3.101 1.00 0.00 H new ATOM 0 HD2 ARG A 34 7.818 -6.248 -4.408 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.357 -5.509 -4.014 1.00 0.00 H new ATOM 0 HE ARG A 34 9.950 -7.431 -2.862 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.436 -7.239 -3.130 1.00 0.00 H new ATOM 0 HH12 ARG A 34 6.178 -8.830 -2.406 1.00 0.00 H new ATOM 0 HH21 ARG A 34 9.611 -9.472 -1.932 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.968 -10.088 -1.730 1.00 0.00 H new ATOM 471 N HIS A 35 6.678 -3.604 1.349 1.00 0.00 N ATOM 472 CA HIS A 35 5.783 -4.196 2.338 1.00 0.00 C ATOM 473 C HIS A 35 4.333 -3.810 2.058 1.00 0.00 C ATOM 474 O HIS A 35 3.889 -2.717 2.413 1.00 0.00 O ATOM 475 CB HIS A 35 6.178 -3.749 3.746 1.00 0.00 C ATOM 476 CG HIS A 35 7.515 -4.265 4.184 1.00 0.00 C ATOM 477 ND1 HIS A 35 8.132 -3.861 5.349 1.00 0.00 N ATOM 478 CD2 HIS A 35 8.352 -5.158 3.607 1.00 0.00 C ATOM 479 CE1 HIS A 35 9.291 -4.482 5.469 1.00 0.00 C ATOM 480 NE2 HIS A 35 9.449 -5.275 4.424 1.00 0.00 N ATOM 0 H HIS A 35 6.820 -2.600 1.456 1.00 0.00 H new ATOM 0 HA HIS A 35 5.872 -5.280 2.270 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.188 -2.660 3.783 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.419 -4.085 4.452 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.188 -5.681 2.677 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.991 -4.362 6.283 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.255 -5.876 4.252 1.00 0.00 H new ATOM 488 N THR A 36 3.599 -4.715 1.418 1.00 0.00 N ATOM 489 CA THR A 36 2.201 -4.469 1.087 1.00 0.00 C ATOM 490 C THR A 36 1.330 -4.480 2.339 1.00 0.00 C ATOM 491 O THR A 36 0.701 -5.489 2.661 1.00 0.00 O ATOM 492 CB THR A 36 1.665 -5.519 0.095 1.00 0.00 C ATOM 493 OG1 THR A 36 1.942 -6.837 0.580 1.00 0.00 O ATOM 494 CG2 THR A 36 2.294 -5.335 -1.278 1.00 0.00 C ATOM 0 H THR A 36 3.950 -5.625 1.119 1.00 0.00 H new ATOM 0 HA THR A 36 2.155 -3.484 0.623 1.00 0.00 H new ATOM 0 HB THR A 36 0.587 -5.385 0.004 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.544 -6.949 1.469 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.901 -6.087 -1.962 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.057 -4.341 -1.657 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.376 -5.445 -1.200 1.00 0.00 H new ATOM 502 N CYS A 37 1.299 -3.353 3.042 1.00 0.00 N ATOM 503 CA CYS A 37 0.505 -3.234 4.259 1.00 0.00 C ATOM 504 C CYS A 37 -0.341 -1.965 4.234 1.00 0.00 C ATOM 505 O CYS A 37 -0.597 -1.355 5.274 1.00 0.00 O ATOM 506 CB CYS A 37 1.416 -3.229 5.488 1.00 0.00 C ATOM 507 SG CYS A 37 2.852 -2.141 5.340 1.00 0.00 S ATOM 0 H CYS A 37 1.814 -2.510 2.790 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.163 -4.094 4.313 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.833 -2.926 6.358 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.762 -4.246 5.674 1.00 0.00 H new ATOM 0 HG CYS A 37 3.765 -2.510 6.189 1.00 0.00 H new ATOM 513 N LEU A 38 -0.771 -1.570 3.041 1.00 0.00 N ATOM 514 CA LEU A 38 -1.587 -0.372 2.880 1.00 0.00 C ATOM 515 C LEU A 38 -2.487 -0.486 1.653 1.00 0.00 C ATOM 516 O LEU A 38 -2.005 -0.587 0.524 1.00 0.00 O ATOM 517 CB LEU A 38 -0.694 0.865 2.758 1.00 0.00 C ATOM 518 CG LEU A 38 0.114 1.233 4.002 1.00 0.00 C ATOM 519 CD1 LEU A 38 1.017 2.423 3.719 1.00 0.00 C ATOM 520 CD2 LEU A 38 -0.813 1.532 5.172 1.00 0.00 C ATOM 0 H LEU A 38 -0.568 -2.062 2.171 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.218 -0.272 3.763 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.000 0.708 1.932 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.320 1.716 2.491 1.00 0.00 H new ATOM 0 HG LEU A 38 0.741 0.382 4.269 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.584 2.671 4.616 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.705 2.173 2.912 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.409 3.279 3.426 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.220 1.792 6.049 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.466 2.366 4.915 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.418 0.652 5.391 1.00 0.00 H new ATOM 532 N CYS A 39 -3.796 -0.468 1.881 1.00 0.00 N ATOM 533 CA CYS A 39 -4.763 -0.568 0.795 1.00 0.00 C ATOM 534 C CYS A 39 -4.548 0.542 -0.229 1.00 0.00 C ATOM 535 O CYS A 39 -3.671 1.391 -0.065 1.00 0.00 O ATOM 536 CB CYS A 39 -6.188 -0.499 1.346 1.00 0.00 C ATOM 537 SG CYS A 39 -6.544 -1.725 2.645 1.00 0.00 S ATOM 0 H CYS A 39 -4.211 -0.385 2.809 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.618 -1.528 0.300 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.363 0.500 1.746 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.891 -0.641 0.525 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.758 -1.522 3.660 1.00 0.00 H new ATOM 542 N ASP A 40 -5.353 0.530 -1.286 1.00 0.00 N ATOM 543 CA ASP A 40 -5.252 1.536 -2.336 1.00 0.00 C ATOM 544 C ASP A 40 -5.399 2.940 -1.759 1.00 0.00 C ATOM 545 O ASP A 40 -5.074 3.929 -2.416 1.00 0.00 O ATOM 546 CB ASP A 40 -6.320 1.297 -3.406 1.00 0.00 C ATOM 547 CG ASP A 40 -7.715 1.628 -2.916 1.00 0.00 C ATOM 548 OD1 ASP A 40 -8.195 0.949 -1.984 1.00 0.00 O ATOM 549 OD2 ASP A 40 -8.327 2.569 -3.463 1.00 0.00 O ATOM 0 H ASP A 40 -6.083 -0.166 -1.438 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.266 1.451 -2.792 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -6.093 1.903 -4.283 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.287 0.254 -3.722 1.00 0.00 H new ATOM 554 N GLY A 41 -5.892 3.020 -0.527 1.00 0.00 N ATOM 555 CA GLY A 41 -6.075 4.308 0.116 1.00 0.00 C ATOM 556 C GLY A 41 -5.128 4.513 1.283 1.00 0.00 C ATOM 557 O GLY A 41 -4.596 5.606 1.476 1.00 0.00 O ATOM 0 H GLY A 41 -6.168 2.216 0.037 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.922 5.101 -0.616 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.103 4.393 0.467 1.00 0.00 H new ATOM 561 N CYS A 42 -4.918 3.459 2.065 1.00 0.00 N ATOM 562 CA CYS A 42 -4.033 3.527 3.219 1.00 0.00 C ATOM 563 C CYS A 42 -2.589 3.768 2.785 1.00 0.00 C ATOM 564 O CYS A 42 -1.734 4.113 3.599 1.00 0.00 O ATOM 565 CB CYS A 42 -4.122 2.235 4.034 1.00 0.00 C ATOM 566 SG CYS A 42 -5.824 1.651 4.317 1.00 0.00 S ATOM 0 H CYS A 42 -5.350 2.547 1.919 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.352 4.364 3.840 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.562 1.454 3.519 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.638 2.392 4.998 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.952 0.445 3.850 1.00 0.00 H new ATOM 571 N VAL A 43 -2.327 3.583 1.494 1.00 0.00 N ATOM 572 CA VAL A 43 -0.990 3.781 0.951 1.00 0.00 C ATOM 573 C VAL A 43 -0.558 5.237 1.071 1.00 0.00 C ATOM 574 O VAL A 43 0.626 5.535 1.233 1.00 0.00 O ATOM 575 CB VAL A 43 -0.917 3.356 -0.528 1.00 0.00 C ATOM 576 CG1 VAL A 43 -1.940 4.121 -1.355 1.00 0.00 C ATOM 577 CG2 VAL A 43 0.488 3.567 -1.075 1.00 0.00 C ATOM 0 H VAL A 43 -3.024 3.296 0.806 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.315 3.156 1.536 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.152 2.294 -0.594 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.873 3.807 -2.397 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.941 3.914 -0.977 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.739 5.190 -1.284 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.521 3.261 -2.121 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.755 4.621 -0.996 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.196 2.970 -0.500 1.00 0.00 H new ATOM 587 N LYS A 44 -1.526 6.144 0.991 1.00 0.00 N ATOM 588 CA LYS A 44 -1.247 7.572 1.093 1.00 0.00 C ATOM 589 C LYS A 44 -1.427 8.061 2.527 1.00 0.00 C ATOM 590 O LYS A 44 -0.999 9.161 2.877 1.00 0.00 O ATOM 591 CB LYS A 44 -2.164 8.360 0.155 1.00 0.00 C ATOM 592 CG LYS A 44 -3.500 8.729 0.779 1.00 0.00 C ATOM 593 CD LYS A 44 -4.503 9.170 -0.274 1.00 0.00 C ATOM 594 CE LYS A 44 -5.918 9.199 0.283 1.00 0.00 C ATOM 595 NZ LYS A 44 -6.625 7.905 0.072 1.00 0.00 N ATOM 0 H LYS A 44 -2.511 5.916 0.856 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.210 7.736 0.800 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.654 9.271 -0.157 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.343 7.771 -0.744 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.897 7.873 1.325 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.355 9.530 1.504 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.235 10.161 -0.641 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.460 8.492 -1.126 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.884 9.424 1.349 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.480 10.002 -0.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.560 7.943 0.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.740 7.735 -0.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.068 7.133 0.491 1.00 0.00 H new ATOM 609 N TYR A 45 -2.063 7.237 3.352 1.00 0.00 N ATOM 610 CA TYR A 45 -2.301 7.586 4.747 1.00 0.00 C ATOM 611 C TYR A 45 -0.985 7.720 5.507 1.00 0.00 C ATOM 612 O TYR A 45 -0.845 8.570 6.387 1.00 0.00 O ATOM 613 CB TYR A 45 -3.183 6.530 5.416 1.00 0.00 C ATOM 614 CG TYR A 45 -4.663 6.757 5.207 1.00 0.00 C ATOM 615 CD1 TYR A 45 -5.155 7.165 3.973 1.00 0.00 C ATOM 616 CD2 TYR A 45 -5.569 6.566 6.242 1.00 0.00 C ATOM 617 CE1 TYR A 45 -6.507 7.376 3.777 1.00 0.00 C ATOM 618 CE2 TYR A 45 -6.922 6.772 6.055 1.00 0.00 C ATOM 619 CZ TYR A 45 -7.386 7.177 4.821 1.00 0.00 C ATOM 620 OH TYR A 45 -8.733 7.385 4.631 1.00 0.00 O ATOM 0 H TYR A 45 -2.423 6.323 3.079 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.814 8.547 4.772 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.916 5.547 5.028 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -2.973 6.518 6.486 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.469 7.320 3.153 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.209 6.251 7.210 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -6.873 7.695 2.812 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.613 6.617 6.871 1.00 0.00 H new ATOM 0 HH TYR A 45 -9.213 7.200 5.465 1.00 0.00 H new ATOM 630 N PHE A 46 -0.020 6.874 5.161 1.00 0.00 N ATOM 631 CA PHE A 46 1.286 6.895 5.809 1.00 0.00 C ATOM 632 C PHE A 46 2.407 6.910 4.775 1.00 0.00 C ATOM 633 O PHE A 46 2.806 5.866 4.261 1.00 0.00 O ATOM 634 CB PHE A 46 1.443 5.683 6.730 1.00 0.00 C ATOM 635 CG PHE A 46 0.146 5.209 7.322 1.00 0.00 C ATOM 636 CD1 PHE A 46 -0.793 4.559 6.538 1.00 0.00 C ATOM 637 CD2 PHE A 46 -0.133 5.412 8.664 1.00 0.00 C ATOM 638 CE1 PHE A 46 -1.987 4.123 7.080 1.00 0.00 C ATOM 639 CE2 PHE A 46 -1.325 4.977 9.212 1.00 0.00 C ATOM 640 CZ PHE A 46 -2.252 4.330 8.419 1.00 0.00 C ATOM 0 H PHE A 46 -0.118 6.165 4.435 1.00 0.00 H new ATOM 0 HA PHE A 46 1.352 7.806 6.404 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.897 4.866 6.169 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.131 5.936 7.537 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.589 4.391 5.491 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.589 5.916 9.289 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.712 3.621 6.457 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.531 5.143 10.259 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.183 3.986 8.846 1.00 0.00 H new ATOM 650 N GLN A 47 2.910 8.103 4.473 1.00 0.00 N ATOM 651 CA GLN A 47 3.984 8.254 3.499 1.00 0.00 C ATOM 652 C GLN A 47 5.105 7.256 3.764 1.00 0.00 C ATOM 653 O GLN A 47 5.915 6.970 2.883 1.00 0.00 O ATOM 654 CB GLN A 47 4.537 9.681 3.536 1.00 0.00 C ATOM 655 CG GLN A 47 3.618 10.706 2.890 1.00 0.00 C ATOM 656 CD GLN A 47 3.778 12.090 3.488 1.00 0.00 C ATOM 657 OE1 GLN A 47 4.619 12.876 3.047 1.00 0.00 O ATOM 658 NE2 GLN A 47 2.970 12.397 4.495 1.00 0.00 N ATOM 0 H GLN A 47 2.591 8.978 4.889 1.00 0.00 H new ATOM 0 HA GLN A 47 3.573 8.055 2.509 1.00 0.00 H new ATOM 0 HB2 GLN A 47 4.714 9.966 4.573 1.00 0.00 H new ATOM 0 HB3 GLN A 47 5.502 9.701 3.030 1.00 0.00 H new ATOM 0 HG2 GLN A 47 3.824 10.750 1.820 1.00 0.00 H new ATOM 0 HG3 GLN A 47 2.583 10.383 3.002 1.00 0.00 H new ATOM 0 HE21 GLN A 47 2.288 11.715 4.828 1.00 0.00 H new ATOM 0 HE22 GLN A 47 3.031 13.315 4.936 1.00 0.00 H new ATOM 667 N GLN A 48 5.143 6.728 4.983 1.00 0.00 N ATOM 668 CA GLN A 48 6.167 5.760 5.364 1.00 0.00 C ATOM 669 C GLN A 48 5.543 4.405 5.681 1.00 0.00 C ATOM 670 O GLN A 48 4.325 4.286 5.810 1.00 0.00 O ATOM 671 CB GLN A 48 6.955 6.268 6.573 1.00 0.00 C ATOM 672 CG GLN A 48 8.150 7.130 6.200 1.00 0.00 C ATOM 673 CD GLN A 48 8.925 7.608 7.413 1.00 0.00 C ATOM 674 OE1 GLN A 48 8.451 8.452 8.173 1.00 0.00 O ATOM 675 NE2 GLN A 48 10.124 7.068 7.600 1.00 0.00 N ATOM 0 H GLN A 48 4.478 6.953 5.723 1.00 0.00 H new ATOM 0 HA GLN A 48 6.848 5.638 4.522 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.288 6.844 7.215 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.301 5.414 7.156 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.815 6.561 5.550 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.807 7.993 5.629 1.00 0.00 H new ATOM 0 HE21 GLN A 48 10.477 6.371 6.944 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.691 7.350 8.399 1.00 0.00 H new ATOM 684 N CYS A 49 6.386 3.386 5.806 1.00 0.00 N ATOM 685 CA CYS A 49 5.919 2.038 6.107 1.00 0.00 C ATOM 686 C CYS A 49 5.671 1.871 7.604 1.00 0.00 C ATOM 687 O CYS A 49 6.569 2.037 8.430 1.00 0.00 O ATOM 688 CB CYS A 49 6.939 1.003 5.630 1.00 0.00 C ATOM 689 SG CYS A 49 6.322 -0.710 5.642 1.00 0.00 S ATOM 0 H CYS A 49 7.397 3.468 5.703 1.00 0.00 H new ATOM 0 HA CYS A 49 4.978 1.880 5.580 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.253 1.258 4.618 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.825 1.063 6.263 1.00 0.00 H new ATOM 0 HG CYS A 49 5.024 -0.704 5.571 1.00 0.00 H new ATOM 694 N PRO A 50 4.423 1.533 7.962 1.00 0.00 N ATOM 695 CA PRO A 50 4.028 1.335 9.360 1.00 0.00 C ATOM 696 C PRO A 50 4.646 0.079 9.965 1.00 0.00 C ATOM 697 O PRO A 50 4.313 -0.310 11.084 1.00 0.00 O ATOM 698 CB PRO A 50 2.505 1.196 9.281 1.00 0.00 C ATOM 699 CG PRO A 50 2.241 0.704 7.900 1.00 0.00 C ATOM 700 CD PRO A 50 3.303 1.319 7.031 1.00 0.00 C ATOM 0 HA PRO A 50 4.364 2.152 9.998 1.00 0.00 H new ATOM 0 HB2 PRO A 50 2.132 0.496 10.029 1.00 0.00 H new ATOM 0 HB3 PRO A 50 2.010 2.150 9.463 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.285 -0.384 7.858 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.246 0.996 7.565 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.583 0.659 6.210 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.966 2.255 6.586 1.00 0.00 H new ATOM 708 N MET A 51 5.549 -0.548 9.219 1.00 0.00 N ATOM 709 CA MET A 51 6.215 -1.759 9.684 1.00 0.00 C ATOM 710 C MET A 51 7.714 -1.528 9.843 1.00 0.00 C ATOM 711 O MET A 51 8.265 -1.685 10.933 1.00 0.00 O ATOM 712 CB MET A 51 5.967 -2.911 8.708 1.00 0.00 C ATOM 713 CG MET A 51 4.618 -3.587 8.897 1.00 0.00 C ATOM 714 SD MET A 51 3.996 -4.336 7.379 1.00 0.00 S ATOM 715 CE MET A 51 5.295 -5.519 7.029 1.00 0.00 C ATOM 0 H MET A 51 5.836 -0.238 8.291 1.00 0.00 H new ATOM 0 HA MET A 51 5.799 -2.020 10.657 1.00 0.00 H new ATOM 0 HB2 MET A 51 6.035 -2.533 7.688 1.00 0.00 H new ATOM 0 HB3 MET A 51 6.756 -3.653 8.827 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.705 -4.354 9.666 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.896 -2.854 9.258 1.00 0.00 H new ATOM 0 HE1 MET A 51 5.046 -6.076 6.126 1.00 0.00 H new ATOM 0 HE2 MET A 51 6.238 -4.992 6.882 1.00 0.00 H new ATOM 0 HE3 MET A 51 5.393 -6.210 7.866 1.00 0.00 H new ATOM 725 N CYS A 52 8.371 -1.155 8.749 1.00 0.00 N ATOM 726 CA CYS A 52 9.806 -0.902 8.767 1.00 0.00 C ATOM 727 C CYS A 52 10.094 0.590 8.903 1.00 0.00 C ATOM 728 O CYS A 52 11.183 0.988 9.318 1.00 0.00 O ATOM 729 CB CYS A 52 10.457 -1.445 7.493 1.00 0.00 C ATOM 730 SG CYS A 52 9.885 -0.636 5.964 1.00 0.00 S ATOM 0 H CYS A 52 7.931 -1.021 7.838 1.00 0.00 H new ATOM 0 HA CYS A 52 10.229 -1.415 9.630 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.538 -1.327 7.571 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.257 -2.514 7.423 1.00 0.00 H new ATOM 0 HG CYS A 52 8.614 -0.859 5.804 1.00 0.00 H new ATOM 735 N ARG A 53 9.112 1.411 8.548 1.00 0.00 N ATOM 736 CA ARG A 53 9.260 2.860 8.630 1.00 0.00 C ATOM 737 C ARG A 53 10.327 3.353 7.656 1.00 0.00 C ATOM 738 O ARG A 53 11.186 4.155 8.018 1.00 0.00 O ATOM 739 CB ARG A 53 9.623 3.278 10.055 1.00 0.00 C ATOM 740 CG ARG A 53 8.687 2.715 11.113 1.00 0.00 C ATOM 741 CD ARG A 53 7.360 3.457 11.134 1.00 0.00 C ATOM 742 NE ARG A 53 7.449 4.715 11.870 1.00 0.00 N ATOM 743 CZ ARG A 53 6.405 5.312 12.434 1.00 0.00 C ATOM 744 NH1 ARG A 53 5.199 4.768 12.347 1.00 0.00 N ATOM 745 NH2 ARG A 53 6.565 6.455 13.087 1.00 0.00 N ATOM 0 H ARG A 53 8.205 1.098 8.201 1.00 0.00 H new ATOM 0 HA ARG A 53 8.307 3.313 8.358 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.640 2.952 10.272 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.616 4.366 10.118 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.511 1.657 10.919 1.00 0.00 H new ATOM 0 HG3 ARG A 53 9.160 2.785 12.093 1.00 0.00 H new ATOM 0 HD2 ARG A 53 7.040 3.657 10.111 1.00 0.00 H new ATOM 0 HD3 ARG A 53 6.598 2.824 11.588 1.00 0.00 H new ATOM 0 HE ARG A 53 8.363 5.160 11.956 1.00 0.00 H new ATOM 0 HH11 ARG A 53 5.071 3.889 11.846 1.00 0.00 H new ATOM 0 HH12 ARG A 53 4.399 5.229 12.781 1.00 0.00 H new ATOM 0 HH21 ARG A 53 7.491 6.877 13.157 1.00 0.00 H new ATOM 0 HH22 ARG A 53 5.762 6.912 13.519 1.00 0.00 H new ATOM 759 N GLN A 54 10.264 2.865 6.421 1.00 0.00 N ATOM 760 CA GLN A 54 11.226 3.254 5.397 1.00 0.00 C ATOM 761 C GLN A 54 10.613 4.262 4.430 1.00 0.00 C ATOM 762 O GLN A 54 9.591 3.991 3.800 1.00 0.00 O ATOM 763 CB GLN A 54 11.712 2.024 4.629 1.00 0.00 C ATOM 764 CG GLN A 54 13.123 2.169 4.080 1.00 0.00 C ATOM 765 CD GLN A 54 13.641 0.887 3.460 1.00 0.00 C ATOM 766 OE1 GLN A 54 12.866 0.047 3.001 1.00 0.00 O ATOM 767 NE2 GLN A 54 14.960 0.728 3.442 1.00 0.00 N ATOM 0 H GLN A 54 9.558 2.200 6.106 1.00 0.00 H new ATOM 0 HA GLN A 54 12.076 3.723 5.893 1.00 0.00 H new ATOM 0 HB2 GLN A 54 11.674 1.156 5.288 1.00 0.00 H new ATOM 0 HB3 GLN A 54 11.028 1.827 3.803 1.00 0.00 H new ATOM 0 HG2 GLN A 54 13.138 2.962 3.332 1.00 0.00 H new ATOM 0 HG3 GLN A 54 13.792 2.476 4.884 1.00 0.00 H new ATOM 0 HE21 GLN A 54 15.566 1.449 3.833 1.00 0.00 H new ATOM 0 HE22 GLN A 54 15.367 -0.115 3.037 1.00 0.00 H new ATOM 776 N PHE A 55 11.244 5.426 4.318 1.00 0.00 N ATOM 777 CA PHE A 55 10.760 6.476 3.429 1.00 0.00 C ATOM 778 C PHE A 55 10.355 5.898 2.075 1.00 0.00 C ATOM 779 O PHE A 55 11.205 5.509 1.275 1.00 0.00 O ATOM 780 CB PHE A 55 11.834 7.548 3.237 1.00 0.00 C ATOM 781 CG PHE A 55 11.650 8.365 1.990 1.00 0.00 C ATOM 782 CD1 PHE A 55 10.592 9.250 1.875 1.00 0.00 C ATOM 783 CD2 PHE A 55 12.538 8.247 0.932 1.00 0.00 C ATOM 784 CE1 PHE A 55 10.420 10.003 0.729 1.00 0.00 C ATOM 785 CE2 PHE A 55 12.372 8.997 -0.217 1.00 0.00 C ATOM 786 CZ PHE A 55 11.312 9.877 -0.318 1.00 0.00 C ATOM 0 H PHE A 55 12.092 5.666 4.832 1.00 0.00 H new ATOM 0 HA PHE A 55 9.882 6.930 3.889 1.00 0.00 H new ATOM 0 HB2 PHE A 55 11.831 8.213 4.101 1.00 0.00 H new ATOM 0 HB3 PHE A 55 12.813 7.069 3.207 1.00 0.00 H new ATOM 0 HD1 PHE A 55 9.892 9.353 2.691 1.00 0.00 H new ATOM 0 HD2 PHE A 55 13.369 7.561 1.006 1.00 0.00 H new ATOM 0 HE1 PHE A 55 9.589 10.689 0.652 1.00 0.00 H new ATOM 0 HE2 PHE A 55 13.070 8.895 -1.035 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.181 10.465 -1.214 1.00 0.00 H new ATOM 796 N VAL A 56 9.050 5.845 1.826 1.00 0.00 N ATOM 797 CA VAL A 56 8.532 5.316 0.571 1.00 0.00 C ATOM 798 C VAL A 56 8.913 6.212 -0.602 1.00 0.00 C ATOM 799 O VAL A 56 8.332 7.280 -0.793 1.00 0.00 O ATOM 800 CB VAL A 56 6.999 5.169 0.614 1.00 0.00 C ATOM 801 CG1 VAL A 56 6.470 4.697 -0.731 1.00 0.00 C ATOM 802 CG2 VAL A 56 6.587 4.213 1.724 1.00 0.00 C ATOM 0 H VAL A 56 8.332 6.162 2.478 1.00 0.00 H new ATOM 0 HA VAL A 56 8.980 4.332 0.433 1.00 0.00 H new ATOM 0 HB VAL A 56 6.563 6.145 0.826 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.386 4.599 -0.681 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.734 5.422 -1.501 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.911 3.731 -0.977 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.501 4.121 1.740 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.032 3.234 1.545 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.933 4.598 2.683 1.00 0.00 H new ATOM 812 N GLN A 57 9.891 5.769 -1.385 1.00 0.00 N ATOM 813 CA GLN A 57 10.350 6.532 -2.539 1.00 0.00 C ATOM 814 C GLN A 57 9.563 6.151 -3.790 1.00 0.00 C ATOM 815 O GLN A 57 9.335 6.984 -4.667 1.00 0.00 O ATOM 816 CB GLN A 57 11.843 6.298 -2.772 1.00 0.00 C ATOM 817 CG GLN A 57 12.148 5.019 -3.535 1.00 0.00 C ATOM 818 CD GLN A 57 13.582 4.958 -4.022 1.00 0.00 C ATOM 819 OE1 GLN A 57 14.125 5.946 -4.515 1.00 0.00 O ATOM 820 NE2 GLN A 57 14.205 3.792 -3.886 1.00 0.00 N ATOM 0 H GLN A 57 10.381 4.886 -1.241 1.00 0.00 H new ATOM 0 HA GLN A 57 10.183 7.589 -2.333 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.253 7.145 -3.321 1.00 0.00 H new ATOM 0 HB3 GLN A 57 12.352 6.266 -1.809 1.00 0.00 H new ATOM 0 HG2 GLN A 57 11.950 4.161 -2.893 1.00 0.00 H new ATOM 0 HG3 GLN A 57 11.475 4.940 -4.389 1.00 0.00 H new ATOM 0 HE21 GLN A 57 13.717 2.998 -3.472 1.00 0.00 H new ATOM 0 HE22 GLN A 57 15.171 3.691 -4.196 1.00 0.00 H new ATOM 829 N GLU A 58 9.152 4.890 -3.864 1.00 0.00 N ATOM 830 CA GLU A 58 8.393 4.399 -5.009 1.00 0.00 C ATOM 831 C GLU A 58 7.371 3.353 -4.575 1.00 0.00 C ATOM 832 O GLU A 58 7.620 2.567 -3.661 1.00 0.00 O ATOM 833 CB GLU A 58 9.335 3.804 -6.057 1.00 0.00 C ATOM 834 CG GLU A 58 10.346 2.826 -5.482 1.00 0.00 C ATOM 835 CD GLU A 58 11.593 2.707 -6.336 1.00 0.00 C ATOM 836 OE1 GLU A 58 12.474 3.585 -6.225 1.00 0.00 O ATOM 837 OE2 GLU A 58 11.689 1.736 -7.116 1.00 0.00 O ATOM 0 H GLU A 58 9.331 4.189 -3.145 1.00 0.00 H new ATOM 0 HA GLU A 58 7.860 5.243 -5.448 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.743 3.296 -6.818 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.868 4.614 -6.555 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.626 3.147 -4.479 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.882 1.845 -5.385 1.00 0.00 H new ATOM 844 N SER A 59 6.219 3.350 -5.237 1.00 0.00 N ATOM 845 CA SER A 59 5.156 2.404 -4.918 1.00 0.00 C ATOM 846 C SER A 59 4.358 2.042 -6.167 1.00 0.00 C ATOM 847 O SER A 59 3.795 2.912 -6.833 1.00 0.00 O ATOM 848 CB SER A 59 4.223 2.991 -3.857 1.00 0.00 C ATOM 849 OG SER A 59 3.500 4.098 -4.367 1.00 0.00 O ATOM 0 H SER A 59 5.998 3.992 -5.998 1.00 0.00 H new ATOM 0 HA SER A 59 5.617 1.497 -4.526 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.527 2.224 -3.517 1.00 0.00 H new ATOM 0 HB3 SER A 59 4.805 3.302 -2.989 1.00 0.00 H new ATOM 0 HG SER A 59 3.401 4.005 -5.338 1.00 0.00 H new ATOM 855 N PHE A 60 4.314 0.751 -6.480 1.00 0.00 N ATOM 856 CA PHE A 60 3.587 0.272 -7.649 1.00 0.00 C ATOM 857 C PHE A 60 2.523 -0.747 -7.248 1.00 0.00 C ATOM 858 O PHE A 60 2.621 -1.383 -6.200 1.00 0.00 O ATOM 859 CB PHE A 60 4.554 -0.352 -8.656 1.00 0.00 C ATOM 860 CG PHE A 60 5.130 -1.663 -8.202 1.00 0.00 C ATOM 861 CD1 PHE A 60 4.323 -2.783 -8.076 1.00 0.00 C ATOM 862 CD2 PHE A 60 6.478 -1.775 -7.901 1.00 0.00 C ATOM 863 CE1 PHE A 60 4.851 -3.990 -7.657 1.00 0.00 C ATOM 864 CE2 PHE A 60 7.011 -2.980 -7.481 1.00 0.00 C ATOM 865 CZ PHE A 60 6.197 -4.089 -7.361 1.00 0.00 C ATOM 0 H PHE A 60 4.774 0.018 -5.940 1.00 0.00 H new ATOM 0 HA PHE A 60 3.091 1.125 -8.113 1.00 0.00 H new ATOM 0 HB2 PHE A 60 4.034 -0.501 -9.602 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.368 0.347 -8.846 1.00 0.00 H new ATOM 0 HD1 PHE A 60 3.271 -2.712 -8.308 1.00 0.00 H new ATOM 0 HD2 PHE A 60 7.120 -0.911 -7.995 1.00 0.00 H new ATOM 0 HE1 PHE A 60 4.212 -4.855 -7.561 1.00 0.00 H new ATOM 0 HE2 PHE A 60 8.063 -3.054 -7.247 1.00 0.00 H new ATOM 0 HZ PHE A 60 6.612 -5.032 -7.036 1.00 0.00 H new ATOM 875 N ALA A 61 1.508 -0.896 -8.092 1.00 0.00 N ATOM 876 CA ALA A 61 0.428 -1.838 -7.828 1.00 0.00 C ATOM 877 C ALA A 61 0.810 -3.249 -8.260 1.00 0.00 C ATOM 878 O ALA A 61 1.236 -3.468 -9.397 1.00 0.00 O ATOM 879 CB ALA A 61 -0.844 -1.395 -8.537 1.00 0.00 C ATOM 0 H ALA A 61 1.411 -0.376 -8.964 1.00 0.00 H new ATOM 0 HA ALA A 61 0.248 -1.852 -6.753 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.642 -2.108 -8.331 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.136 -0.409 -8.177 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -0.665 -1.351 -9.611 1.00 0.00 H new ATOM 885 N LEU A 62 0.659 -4.204 -7.350 1.00 0.00 N ATOM 886 CA LEU A 62 0.990 -5.595 -7.638 1.00 0.00 C ATOM 887 C LEU A 62 0.509 -5.993 -9.028 1.00 0.00 C ATOM 888 O LEU A 62 1.251 -6.596 -9.804 1.00 0.00 O ATOM 889 CB LEU A 62 0.367 -6.516 -6.587 1.00 0.00 C ATOM 890 CG LEU A 62 0.892 -6.359 -5.160 1.00 0.00 C ATOM 891 CD1 LEU A 62 -0.027 -7.059 -4.172 1.00 0.00 C ATOM 892 CD2 LEU A 62 2.309 -6.904 -5.050 1.00 0.00 C ATOM 0 H LEU A 62 0.309 -4.041 -6.406 1.00 0.00 H new ATOM 0 HA LEU A 62 2.075 -5.698 -7.606 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.710 -6.347 -6.577 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.524 -7.549 -6.899 1.00 0.00 H new ATOM 0 HG LEU A 62 0.912 -5.297 -4.916 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.364 -6.936 -3.162 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.024 -6.623 -4.231 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.080 -8.121 -4.414 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.667 -6.784 -4.027 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.314 -7.961 -5.314 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.963 -6.357 -5.730 1.00 0.00 H new