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 -60:sc= -1.88 USER MOD Set 1.2: A 35 HIS : no HD1:sc= -1.48 K(o=-5.9,f=-6.9) USER MOD Set 1.3: A 37 CYS SG : rot -150:sc= -0.756 USER MOD Set 1.4: A 49 CYS SG : rot 19:sc= -0.331 USER MOD Set 1.5: A 51 MET CE :methyl -147:sc= -0.369 (180deg=-0.815) USER MOD Set 1.6: A 52 CYS SG : rot -66:sc= -1.13 USER MOD Set 2.1: A 18 CYS SG : rot 50:sc= 1.19 USER MOD Set 2.2: A 21 CYS SG : rot -49:sc= 0.415 USER MOD Set 2.3: A 39 CYS SG : rot 53:sc= -0.641 USER MOD Set 2.4: A 42 CYS SG : rot 130:sc= 0.199 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= -0.291 K(o=-0.29,f=-1.5!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN :FLIP amide:sc= -0.85 F(o=-1.7,f=-0.85) USER MOD Single : A 36 THR OG1 : rot 59:sc= 0.298 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= -0.765 X(o=-0.77,f=-1.1!) USER MOD Single : A 48 GLN : amide:sc= -0.0345 X(o=-0.034,f=0) USER MOD Single : A 54 GLN : amide:sc= -1.18 K(o=-1.2,f=-3.4!) USER MOD Single : A 57 GLN : amide:sc= -3.37! C(o=-3.4!,f=-3.9!) USER MOD Single : A 59 SER OG : rot 180:sc=-0.00871 USER MOD ----------------------------------------------------------------- ATOM 211 N CYS A 18 -4.123 -5.776 4.682 1.00 0.00 N ATOM 212 CA CYS A 18 -3.757 -4.518 5.321 1.00 0.00 C ATOM 213 C CYS A 18 -3.755 -4.660 6.840 1.00 0.00 C ATOM 214 O CYS A 18 -4.541 -5.422 7.405 1.00 0.00 O ATOM 215 CB CYS A 18 -4.727 -3.410 4.903 1.00 0.00 C ATOM 216 SG CYS A 18 -4.306 -1.765 5.566 1.00 0.00 S ATOM 0 HA CYS A 18 -2.750 -4.253 4.997 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.753 -3.356 3.815 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.731 -3.677 5.233 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.054 -1.509 5.329 1.00 0.00 H new ATOM 221 N VAL A 19 -2.867 -3.921 7.497 1.00 0.00 N ATOM 222 CA VAL A 19 -2.763 -3.963 8.951 1.00 0.00 C ATOM 223 C VAL A 19 -3.341 -2.700 9.580 1.00 0.00 C ATOM 224 O VAL A 19 -3.800 -2.716 10.723 1.00 0.00 O ATOM 225 CB VAL A 19 -1.300 -4.127 9.405 1.00 0.00 C ATOM 226 CG1 VAL A 19 -0.706 -5.408 8.839 1.00 0.00 C ATOM 227 CG2 VAL A 19 -0.476 -2.917 8.988 1.00 0.00 C ATOM 0 H VAL A 19 -2.209 -3.286 7.045 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.338 -4.827 9.285 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.279 -4.196 10.493 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.328 -5.507 9.170 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.283 -6.263 9.191 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.736 -5.373 7.750 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.555 -3.048 9.316 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.501 -2.816 7.903 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.891 -2.019 9.446 1.00 0.00 H new ATOM 237 N VAL A 20 -3.316 -1.606 8.826 1.00 0.00 N ATOM 238 CA VAL A 20 -3.839 -0.332 9.309 1.00 0.00 C ATOM 239 C VAL A 20 -5.334 -0.423 9.589 1.00 0.00 C ATOM 240 O VAL A 20 -5.786 -0.155 10.703 1.00 0.00 O ATOM 241 CB VAL A 20 -3.584 0.799 8.296 1.00 0.00 C ATOM 242 CG1 VAL A 20 -4.397 2.032 8.658 1.00 0.00 C ATOM 243 CG2 VAL A 20 -2.101 1.130 8.226 1.00 0.00 C ATOM 0 H VAL A 20 -2.940 -1.575 7.879 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.313 -0.104 10.236 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.902 0.458 7.311 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.204 2.821 7.931 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.458 1.783 8.651 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.112 2.377 9.652 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.941 1.931 7.505 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.753 1.450 9.208 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.545 0.246 7.915 1.00 0.00 H new ATOM 253 N CYS A 21 -6.099 -0.804 8.571 1.00 0.00 N ATOM 254 CA CYS A 21 -7.545 -0.931 8.706 1.00 0.00 C ATOM 255 C CYS A 21 -7.950 -2.395 8.861 1.00 0.00 C ATOM 256 O CYS A 21 -8.878 -2.716 9.602 1.00 0.00 O ATOM 257 CB CYS A 21 -8.247 -0.322 7.491 1.00 0.00 C ATOM 258 SG CYS A 21 -7.929 -1.203 5.929 1.00 0.00 S ATOM 0 H CYS A 21 -5.741 -1.030 7.643 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.850 -0.391 9.602 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.321 -0.307 7.675 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.928 0.715 7.382 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.651 -1.402 5.796 1.00 0.00 H new ATOM 263 N GLN A 22 -7.247 -3.275 8.156 1.00 0.00 N ATOM 264 CA GLN A 22 -7.535 -4.703 8.214 1.00 0.00 C ATOM 265 C GLN A 22 -8.920 -5.003 7.652 1.00 0.00 C ATOM 266 O GLN A 22 -9.669 -5.802 8.214 1.00 0.00 O ATOM 267 CB GLN A 22 -7.436 -5.206 9.655 1.00 0.00 C ATOM 268 CG GLN A 22 -6.103 -4.895 10.318 1.00 0.00 C ATOM 269 CD GLN A 22 -5.970 -5.531 11.687 1.00 0.00 C ATOM 270 OE1 GLN A 22 -5.930 -4.839 12.705 1.00 0.00 O ATOM 271 NE2 GLN A 22 -5.902 -6.857 11.721 1.00 0.00 N ATOM 0 H GLN A 22 -6.475 -3.025 7.539 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.796 -5.222 7.604 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.238 -4.759 10.243 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.595 -6.284 9.666 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -5.293 -5.246 9.678 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.991 -3.815 10.411 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -5.939 -7.392 10.853 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.813 -7.340 12.615 1.00 0.00 H new ATOM 280 N ASN A 23 -9.256 -4.356 6.540 1.00 0.00 N ATOM 281 CA ASN A 23 -10.552 -4.554 5.903 1.00 0.00 C ATOM 282 C ASN A 23 -10.396 -4.732 4.396 1.00 0.00 C ATOM 283 O ASN A 23 -11.007 -5.617 3.799 1.00 0.00 O ATOM 284 CB ASN A 23 -11.474 -3.367 6.195 1.00 0.00 C ATOM 285 CG ASN A 23 -12.924 -3.666 5.868 1.00 0.00 C ATOM 286 OD1 ASN A 23 -13.219 -4.436 4.954 1.00 0.00 O ATOM 287 ND2 ASN A 23 -13.837 -3.055 6.614 1.00 0.00 N ATOM 0 H ASN A 23 -8.648 -3.690 6.062 1.00 0.00 H new ATOM 0 HA ASN A 23 -10.996 -5.461 6.314 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.390 -3.096 7.247 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.145 -2.504 5.616 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -14.829 -3.216 6.440 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.546 -2.425 7.361 1.00 0.00 H new ATOM 294 N GLY A 24 -9.574 -3.883 3.787 1.00 0.00 N ATOM 295 CA GLY A 24 -9.352 -3.964 2.356 1.00 0.00 C ATOM 296 C GLY A 24 -8.088 -4.723 2.007 1.00 0.00 C ATOM 297 O GLY A 24 -7.182 -4.850 2.832 1.00 0.00 O ATOM 0 H GLY A 24 -9.058 -3.141 4.259 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.206 -4.452 1.886 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.293 -2.957 1.943 1.00 0.00 H new ATOM 301 N THR A 25 -8.023 -5.231 0.780 1.00 0.00 N ATOM 302 CA THR A 25 -6.862 -5.985 0.325 1.00 0.00 C ATOM 303 C THR A 25 -5.740 -5.051 -0.118 1.00 0.00 C ATOM 304 O THR A 25 -5.965 -4.115 -0.885 1.00 0.00 O ATOM 305 CB THR A 25 -7.223 -6.924 -0.842 1.00 0.00 C ATOM 306 OG1 THR A 25 -8.191 -7.888 -0.412 1.00 0.00 O ATOM 307 CG2 THR A 25 -5.986 -7.637 -1.365 1.00 0.00 C ATOM 0 H THR A 25 -8.762 -5.134 0.083 1.00 0.00 H new ATOM 0 HA THR A 25 -6.522 -6.583 1.171 1.00 0.00 H new ATOM 0 HB THR A 25 -7.643 -6.322 -1.648 1.00 0.00 H new ATOM 0 HG1 THR A 25 -8.417 -8.480 -1.159 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.266 -8.294 -2.188 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.264 -6.901 -1.718 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.541 -8.228 -0.564 1.00 0.00 H new ATOM 315 N VAL A 26 -4.531 -5.314 0.369 1.00 0.00 N ATOM 316 CA VAL A 26 -3.374 -4.498 0.022 1.00 0.00 C ATOM 317 C VAL A 26 -2.871 -4.827 -1.379 1.00 0.00 C ATOM 318 O VAL A 26 -2.418 -5.940 -1.642 1.00 0.00 O ATOM 319 CB VAL A 26 -2.225 -4.697 1.028 1.00 0.00 C ATOM 320 CG1 VAL A 26 -2.528 -3.979 2.334 1.00 0.00 C ATOM 321 CG2 VAL A 26 -1.980 -6.179 1.270 1.00 0.00 C ATOM 0 H VAL A 26 -4.328 -6.085 1.005 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.699 -3.458 0.054 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.317 -4.266 0.606 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.705 -4.131 3.032 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.650 -2.913 2.143 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.447 -4.378 2.764 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.165 -6.301 1.983 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.885 -6.637 1.671 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.715 -6.662 0.330 1.00 0.00 H new ATOM 331 N ASN A 27 -2.951 -3.850 -2.276 1.00 0.00 N ATOM 332 CA ASN A 27 -2.503 -4.035 -3.651 1.00 0.00 C ATOM 333 C ASN A 27 -1.451 -2.996 -4.025 1.00 0.00 C ATOM 334 O ASN A 27 -1.446 -2.477 -5.142 1.00 0.00 O ATOM 335 CB ASN A 27 -3.691 -3.944 -4.613 1.00 0.00 C ATOM 336 CG ASN A 27 -3.330 -4.379 -6.019 1.00 0.00 C ATOM 337 OD1 ASN A 27 -3.382 -3.443 -6.961 1.00 0.00 O flip ATOM 338 ND2 ASN A 27 -3.009 -5.543 -6.257 1.00 0.00 N flip ATOM 0 H ASN A 27 -3.322 -2.921 -2.075 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.054 -5.025 -3.731 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.505 -4.566 -4.241 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.059 -2.918 -4.636 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -2.982 -6.229 -5.503 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.769 -5.822 -7.209 1.00 0.00 H new ATOM 345 N TRP A 28 -0.562 -2.698 -3.085 1.00 0.00 N ATOM 346 CA TRP A 28 0.496 -1.721 -3.315 1.00 0.00 C ATOM 347 C TRP A 28 1.748 -2.077 -2.521 1.00 0.00 C ATOM 348 O TRP A 28 1.663 -2.509 -1.373 1.00 0.00 O ATOM 349 CB TRP A 28 0.016 -0.319 -2.935 1.00 0.00 C ATOM 350 CG TRP A 28 -0.953 0.263 -3.917 1.00 0.00 C ATOM 351 CD1 TRP A 28 -2.293 0.009 -3.996 1.00 0.00 C ATOM 352 CD2 TRP A 28 -0.659 1.198 -4.961 1.00 0.00 C ATOM 353 NE1 TRP A 28 -2.849 0.729 -5.026 1.00 0.00 N ATOM 354 CE2 TRP A 28 -1.868 1.467 -5.633 1.00 0.00 C ATOM 355 CE3 TRP A 28 0.507 1.836 -5.393 1.00 0.00 C ATOM 356 CZ2 TRP A 28 -1.940 2.344 -6.713 1.00 0.00 C ATOM 357 CZ3 TRP A 28 0.434 2.706 -6.463 1.00 0.00 C ATOM 358 CH2 TRP A 28 -0.783 2.954 -7.113 1.00 0.00 C ATOM 0 H TRP A 28 -0.552 -3.119 -2.156 1.00 0.00 H new ATOM 0 HA TRP A 28 0.746 -1.736 -4.376 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.453 -0.357 -1.952 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.878 0.342 -2.851 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.836 -0.660 -3.344 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.833 0.716 -5.295 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.449 1.652 -4.898 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.876 2.535 -7.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.330 3.204 -6.805 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.808 3.641 -7.946 1.00 0.00 H new ATOM 369 N VAL A 29 2.909 -1.891 -3.141 1.00 0.00 N ATOM 370 CA VAL A 29 4.180 -2.192 -2.491 1.00 0.00 C ATOM 371 C VAL A 29 4.889 -0.916 -2.055 1.00 0.00 C ATOM 372 O VAL A 29 4.899 0.081 -2.780 1.00 0.00 O ATOM 373 CB VAL A 29 5.111 -2.993 -3.420 1.00 0.00 C ATOM 374 CG1 VAL A 29 4.432 -4.275 -3.879 1.00 0.00 C ATOM 375 CG2 VAL A 29 5.530 -2.147 -4.613 1.00 0.00 C ATOM 0 H VAL A 29 2.996 -1.533 -4.092 1.00 0.00 H new ATOM 0 HA VAL A 29 3.951 -2.795 -1.613 1.00 0.00 H new ATOM 0 HB VAL A 29 6.008 -3.263 -2.862 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.104 -4.828 -4.535 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.186 -4.887 -3.011 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.518 -4.029 -4.420 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.188 -2.729 -5.259 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.645 -1.845 -5.174 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.058 -1.260 -4.263 1.00 0.00 H new ATOM 385 N LEU A 30 5.484 -0.952 -0.868 1.00 0.00 N ATOM 386 CA LEU A 30 6.199 0.203 -0.335 1.00 0.00 C ATOM 387 C LEU A 30 7.706 0.034 -0.500 1.00 0.00 C ATOM 388 O LEU A 30 8.416 -0.272 0.459 1.00 0.00 O ATOM 389 CB LEU A 30 5.855 0.404 1.142 1.00 0.00 C ATOM 390 CG LEU A 30 4.365 0.449 1.483 1.00 0.00 C ATOM 391 CD1 LEU A 30 4.160 0.357 2.987 1.00 0.00 C ATOM 392 CD2 LEU A 30 3.730 1.717 0.932 1.00 0.00 C ATOM 0 H LEU A 30 5.486 -1.768 -0.256 1.00 0.00 H new ATOM 0 HA LEU A 30 5.887 1.083 -0.897 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.314 -0.402 1.714 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.313 1.335 1.478 1.00 0.00 H new ATOM 0 HG LEU A 30 3.878 -0.408 1.017 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.094 0.391 3.212 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.579 -0.580 3.355 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.660 1.194 3.474 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.670 1.732 1.184 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.219 2.588 1.368 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.846 1.741 -0.152 1.00 0.00 H new ATOM 404 N LEU A 31 8.190 0.238 -1.720 1.00 0.00 N ATOM 405 CA LEU A 31 9.613 0.111 -2.012 1.00 0.00 C ATOM 406 C LEU A 31 10.425 1.124 -1.211 1.00 0.00 C ATOM 407 O LEU A 31 9.922 2.167 -0.792 1.00 0.00 O ATOM 408 CB LEU A 31 9.868 0.304 -3.507 1.00 0.00 C ATOM 409 CG LEU A 31 9.441 -0.851 -4.415 1.00 0.00 C ATOM 410 CD1 LEU A 31 9.046 -0.331 -5.789 1.00 0.00 C ATOM 411 CD2 LEU A 31 10.557 -1.878 -4.531 1.00 0.00 C ATOM 0 H LEU A 31 7.617 0.493 -2.524 1.00 0.00 H new ATOM 0 HA LEU A 31 9.929 -0.891 -1.723 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.348 1.206 -3.831 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.934 0.481 -3.654 1.00 0.00 H new ATOM 0 HG LEU A 31 8.573 -1.337 -3.970 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.745 -1.166 -6.421 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.214 0.366 -5.689 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.895 0.180 -6.243 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.236 -2.692 -5.180 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.444 -1.405 -4.953 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.792 -2.273 -3.543 1.00 0.00 H new ATOM 423 N PRO A 32 11.711 0.814 -0.995 1.00 0.00 N ATOM 424 CA PRO A 32 12.321 -0.425 -1.488 1.00 0.00 C ATOM 425 C PRO A 32 11.799 -1.658 -0.760 1.00 0.00 C ATOM 426 O PRO A 32 11.429 -2.652 -1.385 1.00 0.00 O ATOM 427 CB PRO A 32 13.812 -0.225 -1.203 1.00 0.00 C ATOM 428 CG PRO A 32 13.853 0.738 -0.067 1.00 0.00 C ATOM 429 CD PRO A 32 12.670 1.648 -0.251 1.00 0.00 C ATOM 0 HA PRO A 32 12.095 -0.600 -2.540 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.295 -1.167 -0.942 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.333 0.169 -2.076 1.00 0.00 H new ATOM 0 HG2 PRO A 32 13.799 0.216 0.889 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.785 1.304 -0.069 1.00 0.00 H new ATOM 0 HD2 PRO A 32 12.261 1.974 0.705 1.00 0.00 H new ATOM 0 HD3 PRO A 32 12.937 2.547 -0.807 1.00 0.00 H new ATOM 437 N CYS A 33 11.771 -1.588 0.567 1.00 0.00 N ATOM 438 CA CYS A 33 11.295 -2.699 1.382 1.00 0.00 C ATOM 439 C CYS A 33 10.247 -3.514 0.632 1.00 0.00 C ATOM 440 O CYS A 33 10.231 -4.742 0.706 1.00 0.00 O ATOM 441 CB CYS A 33 10.708 -2.179 2.696 1.00 0.00 C ATOM 442 SG CYS A 33 8.913 -1.872 2.639 1.00 0.00 S ATOM 0 H CYS A 33 12.073 -0.773 1.101 1.00 0.00 H new ATOM 0 HA CYS A 33 12.144 -3.346 1.601 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.917 -2.901 3.486 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.216 -1.253 2.967 1.00 0.00 H new ATOM 0 HG CYS A 33 8.654 -0.983 1.726 1.00 0.00 H new ATOM 447 N ARG A 34 9.373 -2.822 -0.093 1.00 0.00 N ATOM 448 CA ARG A 34 8.321 -3.480 -0.856 1.00 0.00 C ATOM 449 C ARG A 34 7.387 -4.261 0.065 1.00 0.00 C ATOM 450 O ARG A 34 7.172 -5.459 -0.122 1.00 0.00 O ATOM 451 CB ARG A 34 8.930 -4.421 -1.898 1.00 0.00 C ATOM 452 CG ARG A 34 8.100 -4.546 -3.165 1.00 0.00 C ATOM 453 CD ARG A 34 8.859 -5.283 -4.258 1.00 0.00 C ATOM 454 NE ARG A 34 9.026 -6.700 -3.945 1.00 0.00 N ATOM 455 CZ ARG A 34 9.939 -7.476 -4.518 1.00 0.00 C ATOM 456 NH1 ARG A 34 10.763 -6.974 -5.428 1.00 0.00 N ATOM 457 NH2 ARG A 34 10.030 -8.756 -4.182 1.00 0.00 N ATOM 0 H ARG A 34 9.374 -1.805 -0.167 1.00 0.00 H new ATOM 0 HA ARG A 34 7.741 -2.710 -1.365 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.926 -4.064 -2.160 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.052 -5.409 -1.455 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.173 -5.076 -2.943 1.00 0.00 H new ATOM 0 HG3 ARG A 34 7.823 -3.553 -3.519 1.00 0.00 H new ATOM 0 HD2 ARG A 34 8.325 -5.180 -5.203 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.838 -4.823 -4.393 1.00 0.00 H new ATOM 0 HE ARG A 34 8.408 -7.116 -3.249 1.00 0.00 H new ATOM 0 HH11 ARG A 34 10.696 -5.990 -5.689 1.00 0.00 H new ATOM 0 HH12 ARG A 34 11.463 -7.572 -5.867 1.00 0.00 H new ATOM 0 HH21 ARG A 34 9.398 -9.146 -3.483 1.00 0.00 H new ATOM 0 HH22 ARG A 34 10.732 -9.350 -4.623 1.00 0.00 H new ATOM 471 N HIS A 35 6.836 -3.575 1.061 1.00 0.00 N ATOM 472 CA HIS A 35 5.926 -4.203 2.011 1.00 0.00 C ATOM 473 C HIS A 35 4.481 -3.808 1.723 1.00 0.00 C ATOM 474 O HIS A 35 4.099 -2.648 1.887 1.00 0.00 O ATOM 475 CB HIS A 35 6.298 -3.812 3.441 1.00 0.00 C ATOM 476 CG HIS A 35 7.575 -4.433 3.919 1.00 0.00 C ATOM 477 ND1 HIS A 35 8.226 -4.027 5.064 1.00 0.00 N ATOM 478 CD2 HIS A 35 8.319 -5.438 3.400 1.00 0.00 C ATOM 479 CE1 HIS A 35 9.317 -4.754 5.229 1.00 0.00 C ATOM 480 NE2 HIS A 35 9.396 -5.618 4.233 1.00 0.00 N ATOM 0 H HIS A 35 7.004 -2.583 1.231 1.00 0.00 H new ATOM 0 HA HIS A 35 6.017 -5.284 1.902 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.386 -2.727 3.501 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.489 -4.103 4.111 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.105 -5.994 2.499 1.00 0.00 H new ATOM 0 HE1 HIS A 35 10.024 -4.658 6.040 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.137 -6.307 4.104 1.00 0.00 H new ATOM 488 N THR A 36 3.681 -4.778 1.292 1.00 0.00 N ATOM 489 CA THR A 36 2.279 -4.531 0.978 1.00 0.00 C ATOM 490 C THR A 36 1.426 -4.532 2.241 1.00 0.00 C ATOM 491 O THR A 36 0.830 -5.550 2.598 1.00 0.00 O ATOM 492 CB THR A 36 1.729 -5.584 -0.001 1.00 0.00 C ATOM 493 OG1 THR A 36 2.045 -6.900 0.466 1.00 0.00 O ATOM 494 CG2 THR A 36 2.306 -5.383 -1.394 1.00 0.00 C ATOM 0 H THR A 36 3.980 -5.743 1.152 1.00 0.00 H new ATOM 0 HA THR A 36 2.228 -3.549 0.509 1.00 0.00 H new ATOM 0 HB THR A 36 0.647 -5.468 -0.053 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.664 -7.030 1.359 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.902 -6.139 -2.068 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.038 -4.392 -1.759 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.391 -5.474 -1.355 1.00 0.00 H new ATOM 502 N CYS A 37 1.370 -3.388 2.913 1.00 0.00 N ATOM 503 CA CYS A 37 0.587 -3.257 4.137 1.00 0.00 C ATOM 504 C CYS A 37 -0.246 -1.980 4.116 1.00 0.00 C ATOM 505 O CYS A 37 -0.445 -1.339 5.149 1.00 0.00 O ATOM 506 CB CYS A 37 1.509 -3.259 5.358 1.00 0.00 C ATOM 507 SG CYS A 37 2.774 -1.969 5.330 1.00 0.00 S ATOM 0 H CYS A 37 1.857 -2.537 2.631 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.090 -4.109 4.199 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.904 -3.140 6.257 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.998 -4.231 5.429 1.00 0.00 H new ATOM 0 HG CYS A 37 3.828 -2.380 5.971 1.00 0.00 H new ATOM 513 N LEU A 38 -0.730 -1.615 2.934 1.00 0.00 N ATOM 514 CA LEU A 38 -1.541 -0.412 2.778 1.00 0.00 C ATOM 515 C LEU A 38 -2.466 -0.532 1.570 1.00 0.00 C ATOM 516 O LEU A 38 -2.008 -0.613 0.430 1.00 0.00 O ATOM 517 CB LEU A 38 -0.643 0.817 2.626 1.00 0.00 C ATOM 518 CG LEU A 38 0.008 1.335 3.909 1.00 0.00 C ATOM 519 CD1 LEU A 38 0.854 2.565 3.621 1.00 0.00 C ATOM 520 CD2 LEU A 38 -1.052 1.648 4.955 1.00 0.00 C ATOM 0 H LEU A 38 -0.575 -2.134 2.070 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.153 -0.298 3.672 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.146 0.580 1.912 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.234 1.623 2.191 1.00 0.00 H new ATOM 0 HG LEU A 38 0.661 0.556 4.302 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.309 2.919 4.546 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.637 2.309 2.907 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.224 3.350 3.203 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.571 2.015 5.862 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.730 2.410 4.570 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.615 0.743 5.184 1.00 0.00 H new ATOM 532 N CYS A 39 -3.769 -0.541 1.828 1.00 0.00 N ATOM 533 CA CYS A 39 -4.758 -0.649 0.764 1.00 0.00 C ATOM 534 C CYS A 39 -4.571 0.458 -0.269 1.00 0.00 C ATOM 535 O CYS A 39 -3.870 1.440 -0.020 1.00 0.00 O ATOM 536 CB CYS A 39 -6.172 -0.586 1.345 1.00 0.00 C ATOM 537 SG CYS A 39 -6.458 -1.732 2.732 1.00 0.00 S ATOM 0 H CYS A 39 -4.164 -0.475 2.766 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.618 -1.610 0.269 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.370 0.432 1.682 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.889 -0.805 0.553 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.543 -1.554 3.638 1.00 0.00 H new ATOM 542 N ASP A 40 -5.203 0.295 -1.426 1.00 0.00 N ATOM 543 CA ASP A 40 -5.107 1.281 -2.495 1.00 0.00 C ATOM 544 C ASP A 40 -5.193 2.698 -1.937 1.00 0.00 C ATOM 545 O ASP A 40 -4.622 3.634 -2.498 1.00 0.00 O ATOM 546 CB ASP A 40 -6.215 1.058 -3.525 1.00 0.00 C ATOM 547 CG ASP A 40 -7.576 0.873 -2.881 1.00 0.00 C ATOM 548 OD1 ASP A 40 -7.869 -0.254 -2.429 1.00 0.00 O ATOM 549 OD2 ASP A 40 -8.345 1.854 -2.828 1.00 0.00 O ATOM 0 H ASP A 40 -5.787 -0.511 -1.647 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.139 1.159 -2.982 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -6.251 1.909 -4.206 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.978 0.180 -4.125 1.00 0.00 H new ATOM 554 N GLY A 41 -5.911 2.850 -0.828 1.00 0.00 N ATOM 555 CA GLY A 41 -6.059 4.156 -0.213 1.00 0.00 C ATOM 556 C GLY A 41 -5.087 4.372 0.930 1.00 0.00 C ATOM 557 O GLY A 41 -4.353 5.361 0.952 1.00 0.00 O ATOM 0 H GLY A 41 -6.393 2.092 -0.345 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.906 4.929 -0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.079 4.267 0.155 1.00 0.00 H new ATOM 561 N CYS A 42 -5.082 3.447 1.883 1.00 0.00 N ATOM 562 CA CYS A 42 -4.194 3.541 3.037 1.00 0.00 C ATOM 563 C CYS A 42 -2.768 3.863 2.600 1.00 0.00 C ATOM 564 O CYS A 42 -1.969 4.379 3.383 1.00 0.00 O ATOM 565 CB CYS A 42 -4.213 2.233 3.830 1.00 0.00 C ATOM 566 SG CYS A 42 -5.881 1.549 4.096 1.00 0.00 S ATOM 0 H CYS A 42 -5.683 2.623 1.880 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.552 4.349 3.675 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.608 1.494 3.305 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.742 2.401 4.799 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.897 0.297 3.748 1.00 0.00 H new ATOM 571 N VAL A 43 -2.455 3.557 1.345 1.00 0.00 N ATOM 572 CA VAL A 43 -1.126 3.815 0.804 1.00 0.00 C ATOM 573 C VAL A 43 -0.754 5.287 0.940 1.00 0.00 C ATOM 574 O VAL A 43 0.402 5.626 1.197 1.00 0.00 O ATOM 575 CB VAL A 43 -1.036 3.409 -0.680 1.00 0.00 C ATOM 576 CG1 VAL A 43 -1.970 4.262 -1.524 1.00 0.00 C ATOM 577 CG2 VAL A 43 0.398 3.522 -1.176 1.00 0.00 C ATOM 0 H VAL A 43 -3.104 3.130 0.684 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.426 3.211 1.382 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.348 2.369 -0.775 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.893 3.961 -2.569 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.996 4.126 -1.182 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.692 5.311 -1.427 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.444 3.232 -2.226 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.740 4.551 -1.069 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.039 2.864 -0.589 1.00 0.00 H new ATOM 587 N LYS A 44 -1.741 6.160 0.766 1.00 0.00 N ATOM 588 CA LYS A 44 -1.519 7.598 0.872 1.00 0.00 C ATOM 589 C LYS A 44 -1.693 8.071 2.311 1.00 0.00 C ATOM 590 O LYS A 44 -1.223 9.147 2.682 1.00 0.00 O ATOM 591 CB LYS A 44 -2.485 8.352 -0.045 1.00 0.00 C ATOM 592 CG LYS A 44 -3.829 8.645 0.598 1.00 0.00 C ATOM 593 CD LYS A 44 -4.875 9.017 -0.439 1.00 0.00 C ATOM 594 CE LYS A 44 -5.349 7.798 -1.215 1.00 0.00 C ATOM 595 NZ LYS A 44 -5.769 8.150 -2.599 1.00 0.00 N ATOM 0 H LYS A 44 -2.703 5.897 0.551 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.495 7.807 0.562 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.025 9.292 -0.350 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.645 7.767 -0.951 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.164 7.771 1.157 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.721 9.459 1.315 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.725 9.489 0.053 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.459 9.750 -1.130 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -4.548 7.059 -1.255 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.184 7.335 -0.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.085 7.292 -3.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.550 8.836 -2.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -4.966 8.569 -3.110 1.00 0.00 H new ATOM 609 N TYR A 45 -2.369 7.261 3.118 1.00 0.00 N ATOM 610 CA TYR A 45 -2.605 7.598 4.517 1.00 0.00 C ATOM 611 C TYR A 45 -1.288 7.780 5.263 1.00 0.00 C ATOM 612 O TYR A 45 -1.163 8.651 6.125 1.00 0.00 O ATOM 613 CB TYR A 45 -3.441 6.509 5.191 1.00 0.00 C ATOM 614 CG TYR A 45 -4.921 6.618 4.909 1.00 0.00 C ATOM 615 CD1 TYR A 45 -5.395 6.715 3.605 1.00 0.00 C ATOM 616 CD2 TYR A 45 -5.849 6.626 5.944 1.00 0.00 C ATOM 617 CE1 TYR A 45 -6.747 6.815 3.341 1.00 0.00 C ATOM 618 CE2 TYR A 45 -7.203 6.726 5.689 1.00 0.00 C ATOM 619 CZ TYR A 45 -7.646 6.821 4.386 1.00 0.00 C ATOM 620 OH TYR A 45 -8.995 6.920 4.129 1.00 0.00 O ATOM 0 H TYR A 45 -2.763 6.366 2.827 1.00 0.00 H new ATOM 0 HA TYR A 45 -3.153 8.540 4.551 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -3.087 5.533 4.858 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.281 6.555 6.268 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.693 6.712 2.784 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.505 6.553 6.965 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -7.098 6.888 2.322 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.911 6.730 6.505 1.00 0.00 H new ATOM 0 HH TYR A 45 -9.491 6.909 4.974 1.00 0.00 H new ATOM 630 N PHE A 46 -0.305 6.952 4.926 1.00 0.00 N ATOM 631 CA PHE A 46 1.005 7.019 5.563 1.00 0.00 C ATOM 632 C PHE A 46 2.112 7.135 4.520 1.00 0.00 C ATOM 633 O PHE A 46 2.152 6.371 3.556 1.00 0.00 O ATOM 634 CB PHE A 46 1.236 5.783 6.434 1.00 0.00 C ATOM 635 CG PHE A 46 0.006 5.326 7.165 1.00 0.00 C ATOM 636 CD1 PHE A 46 -0.952 4.559 6.522 1.00 0.00 C ATOM 637 CD2 PHE A 46 -0.191 5.662 8.494 1.00 0.00 C ATOM 638 CE1 PHE A 46 -2.086 4.138 7.191 1.00 0.00 C ATOM 639 CE2 PHE A 46 -1.323 5.243 9.169 1.00 0.00 C ATOM 640 CZ PHE A 46 -2.270 4.479 8.517 1.00 0.00 C ATOM 0 H PHE A 46 -0.391 6.226 4.215 1.00 0.00 H new ATOM 0 HA PHE A 46 1.030 7.908 6.193 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.599 4.969 5.807 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.020 6.001 7.159 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.811 4.287 5.486 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.548 6.258 9.009 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.827 3.543 6.678 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.466 5.513 10.205 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.154 4.148 9.043 1.00 0.00 H new ATOM 650 N GLN A 47 3.010 8.095 4.721 1.00 0.00 N ATOM 651 CA GLN A 47 4.117 8.311 3.797 1.00 0.00 C ATOM 652 C GLN A 47 5.328 7.472 4.192 1.00 0.00 C ATOM 653 O GLN A 47 6.444 7.727 3.743 1.00 0.00 O ATOM 654 CB GLN A 47 4.498 9.792 3.763 1.00 0.00 C ATOM 655 CG GLN A 47 5.054 10.246 2.423 1.00 0.00 C ATOM 656 CD GLN A 47 4.138 9.902 1.264 1.00 0.00 C ATOM 657 OE1 GLN A 47 4.229 8.818 0.687 1.00 0.00 O ATOM 658 NE2 GLN A 47 3.248 10.825 0.918 1.00 0.00 N ATOM 0 H GLN A 47 2.992 8.735 5.515 1.00 0.00 H new ATOM 0 HA GLN A 47 3.793 8.003 2.803 1.00 0.00 H new ATOM 0 HB2 GLN A 47 3.619 10.390 4.004 1.00 0.00 H new ATOM 0 HB3 GLN A 47 5.239 9.986 4.539 1.00 0.00 H new ATOM 0 HG2 GLN A 47 5.214 11.324 2.447 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.027 9.782 2.262 1.00 0.00 H new ATOM 0 HE21 GLN A 47 3.208 11.710 1.424 1.00 0.00 H new ATOM 0 HE22 GLN A 47 2.605 10.649 0.146 1.00 0.00 H new ATOM 667 N GLN A 48 5.097 6.470 5.036 1.00 0.00 N ATOM 668 CA GLN A 48 6.169 5.595 5.492 1.00 0.00 C ATOM 669 C GLN A 48 5.617 4.246 5.942 1.00 0.00 C ATOM 670 O GLN A 48 4.616 4.180 6.657 1.00 0.00 O ATOM 671 CB GLN A 48 6.941 6.252 6.638 1.00 0.00 C ATOM 672 CG GLN A 48 8.012 7.224 6.171 1.00 0.00 C ATOM 673 CD GLN A 48 9.130 7.388 7.181 1.00 0.00 C ATOM 674 OE1 GLN A 48 9.257 8.435 7.819 1.00 0.00 O ATOM 675 NE2 GLN A 48 9.949 6.355 7.334 1.00 0.00 N ATOM 0 H GLN A 48 4.178 6.245 5.417 1.00 0.00 H new ATOM 0 HA GLN A 48 6.848 5.428 4.655 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.238 6.780 7.282 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.407 5.475 7.244 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.429 6.874 5.227 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.557 8.195 5.978 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.808 5.507 6.785 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.720 6.409 8.000 1.00 0.00 H new ATOM 684 N CYS A 49 6.275 3.172 5.520 1.00 0.00 N ATOM 685 CA CYS A 49 5.850 1.824 5.879 1.00 0.00 C ATOM 686 C CYS A 49 5.562 1.724 7.374 1.00 0.00 C ATOM 687 O CYS A 49 6.445 1.899 8.215 1.00 0.00 O ATOM 688 CB CYS A 49 6.923 0.807 5.486 1.00 0.00 C ATOM 689 SG CYS A 49 6.345 -0.921 5.488 1.00 0.00 S ATOM 0 H CYS A 49 7.105 3.209 4.929 1.00 0.00 H new ATOM 0 HA CYS A 49 4.932 1.603 5.335 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.295 1.053 4.492 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.764 0.898 6.173 1.00 0.00 H new ATOM 0 HG CYS A 49 5.047 -0.944 5.426 1.00 0.00 H new ATOM 694 N PRO A 50 4.298 1.437 7.715 1.00 0.00 N ATOM 695 CA PRO A 50 3.864 1.307 9.110 1.00 0.00 C ATOM 696 C PRO A 50 4.431 0.060 9.780 1.00 0.00 C ATOM 697 O PRO A 50 4.063 -0.273 10.906 1.00 0.00 O ATOM 698 CB PRO A 50 2.340 1.209 9.000 1.00 0.00 C ATOM 699 CG PRO A 50 2.093 0.669 7.634 1.00 0.00 C ATOM 700 CD PRO A 50 3.193 1.217 6.766 1.00 0.00 C ATOM 0 HA PRO A 50 4.208 2.140 9.723 1.00 0.00 H new ATOM 0 HB2 PRO A 50 1.929 0.551 9.766 1.00 0.00 H new ATOM 0 HB3 PRO A 50 1.870 2.184 9.131 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.105 -0.421 7.637 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.115 0.976 7.264 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.472 0.515 5.980 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.894 2.143 6.275 1.00 0.00 H new ATOM 708 N MET A 51 5.329 -0.625 9.079 1.00 0.00 N ATOM 709 CA MET A 51 5.947 -1.835 9.608 1.00 0.00 C ATOM 710 C MET A 51 7.441 -1.626 9.839 1.00 0.00 C ATOM 711 O MET A 51 7.919 -1.697 10.971 1.00 0.00 O ATOM 712 CB MET A 51 5.729 -3.008 8.649 1.00 0.00 C ATOM 713 CG MET A 51 4.319 -3.576 8.697 1.00 0.00 C ATOM 714 SD MET A 51 4.252 -5.306 8.192 1.00 0.00 S ATOM 715 CE MET A 51 5.139 -5.240 6.638 1.00 0.00 C ATOM 0 H MET A 51 5.644 -0.363 8.145 1.00 0.00 H new ATOM 0 HA MET A 51 5.476 -2.064 10.564 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.946 -2.681 7.632 1.00 0.00 H new ATOM 0 HB3 MET A 51 6.439 -3.799 8.888 1.00 0.00 H new ATOM 0 HG2 MET A 51 3.927 -3.481 9.710 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.671 -2.986 8.048 1.00 0.00 H new ATOM 0 HE1 MET A 51 4.724 -5.977 5.951 1.00 0.00 H new ATOM 0 HE2 MET A 51 5.041 -4.244 6.205 1.00 0.00 H new ATOM 0 HE3 MET A 51 6.193 -5.458 6.811 1.00 0.00 H new ATOM 725 N CYS A 52 8.172 -1.367 8.760 1.00 0.00 N ATOM 726 CA CYS A 52 9.611 -1.148 8.845 1.00 0.00 C ATOM 727 C CYS A 52 9.927 0.339 8.980 1.00 0.00 C ATOM 728 O CYS A 52 11.005 0.715 9.442 1.00 0.00 O ATOM 729 CB CYS A 52 10.308 -1.719 7.608 1.00 0.00 C ATOM 730 SG CYS A 52 9.897 -0.856 6.058 1.00 0.00 S ATOM 0 H CYS A 52 7.791 -1.304 7.816 1.00 0.00 H new ATOM 0 HA CYS A 52 9.981 -1.662 9.732 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.387 -1.677 7.760 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.041 -2.771 7.507 1.00 0.00 H new ATOM 0 HG CYS A 52 8.639 -1.036 5.782 1.00 0.00 H new ATOM 735 N ARG A 53 8.980 1.179 8.575 1.00 0.00 N ATOM 736 CA ARG A 53 9.158 2.623 8.651 1.00 0.00 C ATOM 737 C ARG A 53 10.284 3.082 7.728 1.00 0.00 C ATOM 738 O ARG A 53 11.202 3.781 8.156 1.00 0.00 O ATOM 739 CB ARG A 53 9.458 3.048 10.089 1.00 0.00 C ATOM 740 CG ARG A 53 8.363 2.675 11.076 1.00 0.00 C ATOM 741 CD ARG A 53 7.135 3.555 10.903 1.00 0.00 C ATOM 742 NE ARG A 53 7.198 4.753 11.736 1.00 0.00 N ATOM 743 CZ ARG A 53 6.755 4.801 12.988 1.00 0.00 C ATOM 744 NH1 ARG A 53 6.220 3.724 13.547 1.00 0.00 N ATOM 745 NH2 ARG A 53 6.846 5.927 13.683 1.00 0.00 N ATOM 0 H ARG A 53 8.082 0.884 8.191 1.00 0.00 H new ATOM 0 HA ARG A 53 8.230 3.095 8.327 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.394 2.588 10.407 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.608 4.127 10.116 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.086 1.630 10.936 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.741 2.771 12.094 1.00 0.00 H new ATOM 0 HD2 ARG A 53 7.042 3.846 9.857 1.00 0.00 H new ATOM 0 HD3 ARG A 53 6.242 2.984 11.156 1.00 0.00 H new ATOM 0 HE ARG A 53 7.604 5.599 11.335 1.00 0.00 H new ATOM 0 HH11 ARG A 53 6.148 2.856 13.016 1.00 0.00 H new ATOM 0 HH12 ARG A 53 5.881 3.763 14.508 1.00 0.00 H new ATOM 0 HH21 ARG A 53 7.256 6.758 13.257 1.00 0.00 H new ATOM 0 HH22 ARG A 53 6.505 5.962 14.644 1.00 0.00 H new ATOM 759 N GLN A 54 10.205 2.682 6.463 1.00 0.00 N ATOM 760 CA GLN A 54 11.220 3.050 5.483 1.00 0.00 C ATOM 761 C GLN A 54 10.675 4.082 4.500 1.00 0.00 C ATOM 762 O GLN A 54 9.700 3.829 3.793 1.00 0.00 O ATOM 763 CB GLN A 54 11.700 1.812 4.724 1.00 0.00 C ATOM 764 CG GLN A 54 13.125 1.930 4.209 1.00 0.00 C ATOM 765 CD GLN A 54 13.784 0.580 4.001 1.00 0.00 C ATOM 766 OE1 GLN A 54 13.476 -0.133 3.045 1.00 0.00 O ATOM 767 NE2 GLN A 54 14.697 0.222 4.897 1.00 0.00 N ATOM 0 H GLN A 54 9.450 2.104 6.093 1.00 0.00 H new ATOM 0 HA GLN A 54 12.063 3.489 6.017 1.00 0.00 H new ATOM 0 HB2 GLN A 54 11.630 0.944 5.380 1.00 0.00 H new ATOM 0 HB3 GLN A 54 11.032 1.630 3.882 1.00 0.00 H new ATOM 0 HG2 GLN A 54 13.123 2.478 3.267 1.00 0.00 H new ATOM 0 HG3 GLN A 54 13.716 2.513 4.915 1.00 0.00 H new ATOM 0 HE21 GLN A 54 14.921 0.844 5.674 1.00 0.00 H new ATOM 0 HE22 GLN A 54 15.174 -0.675 4.808 1.00 0.00 H new ATOM 776 N PHE A 55 11.313 5.248 4.461 1.00 0.00 N ATOM 777 CA PHE A 55 10.891 6.320 3.566 1.00 0.00 C ATOM 778 C PHE A 55 10.467 5.762 2.211 1.00 0.00 C ATOM 779 O PHE A 55 11.294 5.274 1.441 1.00 0.00 O ATOM 780 CB PHE A 55 12.024 7.333 3.380 1.00 0.00 C ATOM 781 CG PHE A 55 11.950 8.083 2.081 1.00 0.00 C ATOM 782 CD1 PHE A 55 10.913 8.969 1.836 1.00 0.00 C ATOM 783 CD2 PHE A 55 12.918 7.904 1.106 1.00 0.00 C ATOM 784 CE1 PHE A 55 10.843 9.660 0.642 1.00 0.00 C ATOM 785 CE2 PHE A 55 12.853 8.593 -0.090 1.00 0.00 C ATOM 786 CZ PHE A 55 11.814 9.472 -0.322 1.00 0.00 C ATOM 0 H PHE A 55 12.123 5.474 5.038 1.00 0.00 H new ATOM 0 HA PHE A 55 10.035 6.820 4.018 1.00 0.00 H new ATOM 0 HB2 PHE A 55 12.002 8.046 4.204 1.00 0.00 H new ATOM 0 HB3 PHE A 55 12.980 6.812 3.435 1.00 0.00 H new ATOM 0 HD1 PHE A 55 10.151 9.121 2.587 1.00 0.00 H new ATOM 0 HD2 PHE A 55 13.733 7.218 1.283 1.00 0.00 H new ATOM 0 HE1 PHE A 55 10.029 10.347 0.462 1.00 0.00 H new ATOM 0 HE2 PHE A 55 13.614 8.444 -0.842 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.761 10.012 -1.256 1.00 0.00 H new ATOM 796 N VAL A 56 9.170 5.836 1.928 1.00 0.00 N ATOM 797 CA VAL A 56 8.634 5.339 0.666 1.00 0.00 C ATOM 798 C VAL A 56 9.015 6.254 -0.492 1.00 0.00 C ATOM 799 O VAL A 56 8.454 7.339 -0.648 1.00 0.00 O ATOM 800 CB VAL A 56 7.099 5.209 0.721 1.00 0.00 C ATOM 801 CG1 VAL A 56 6.553 4.768 -0.628 1.00 0.00 C ATOM 802 CG2 VAL A 56 6.686 4.239 1.817 1.00 0.00 C ATOM 0 H VAL A 56 8.472 6.235 2.555 1.00 0.00 H new ATOM 0 HA VAL A 56 9.069 4.353 0.503 1.00 0.00 H new ATOM 0 HB VAL A 56 6.676 6.186 0.955 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.468 4.681 -0.571 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.819 5.504 -1.386 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.980 3.802 -0.895 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.599 4.159 1.842 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.117 3.258 1.616 1.00 0.00 H new ATOM 0 HG23 VAL A 56 7.045 4.603 2.780 1.00 0.00 H new ATOM 812 N GLN A 57 9.970 5.809 -1.301 1.00 0.00 N ATOM 813 CA GLN A 57 10.427 6.589 -2.446 1.00 0.00 C ATOM 814 C GLN A 57 9.624 6.243 -3.695 1.00 0.00 C ATOM 815 O GLN A 57 9.379 7.100 -4.544 1.00 0.00 O ATOM 816 CB GLN A 57 11.916 6.344 -2.696 1.00 0.00 C ATOM 817 CG GLN A 57 12.207 5.016 -3.377 1.00 0.00 C ATOM 818 CD GLN A 57 13.584 4.974 -4.010 1.00 0.00 C ATOM 819 OE1 GLN A 57 14.040 5.956 -4.597 1.00 0.00 O ATOM 820 NE2 GLN A 57 14.255 3.835 -3.892 1.00 0.00 N ATOM 0 H GLN A 57 10.443 4.913 -1.186 1.00 0.00 H new ATOM 0 HA GLN A 57 10.274 7.644 -2.220 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.311 7.153 -3.311 1.00 0.00 H new ATOM 0 HB3 GLN A 57 12.447 6.379 -1.744 1.00 0.00 H new ATOM 0 HG2 GLN A 57 12.122 4.211 -2.647 1.00 0.00 H new ATOM 0 HG3 GLN A 57 11.454 4.832 -4.143 1.00 0.00 H new ATOM 0 HE21 GLN A 57 13.838 3.047 -3.397 1.00 0.00 H new ATOM 0 HE22 GLN A 57 15.187 3.748 -4.296 1.00 0.00 H new ATOM 829 N GLU A 58 9.218 4.981 -3.800 1.00 0.00 N ATOM 830 CA GLU A 58 8.444 4.522 -4.948 1.00 0.00 C ATOM 831 C GLU A 58 7.425 3.466 -4.529 1.00 0.00 C ATOM 832 O GLU A 58 7.702 2.624 -3.675 1.00 0.00 O ATOM 833 CB GLU A 58 9.372 3.953 -6.022 1.00 0.00 C ATOM 834 CG GLU A 58 10.333 2.897 -5.500 1.00 0.00 C ATOM 835 CD GLU A 58 11.636 2.861 -6.274 1.00 0.00 C ATOM 836 OE1 GLU A 58 12.573 3.594 -5.894 1.00 0.00 O ATOM 837 OE2 GLU A 58 11.720 2.098 -7.259 1.00 0.00 O ATOM 0 H GLU A 58 9.412 4.260 -3.105 1.00 0.00 H new ATOM 0 HA GLU A 58 7.908 5.378 -5.358 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.768 3.520 -6.820 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.946 4.768 -6.463 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.545 3.091 -4.449 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.856 1.918 -5.553 1.00 0.00 H new ATOM 844 N SER A 59 6.244 3.519 -5.137 1.00 0.00 N ATOM 845 CA SER A 59 5.180 2.571 -4.824 1.00 0.00 C ATOM 846 C SER A 59 4.334 2.278 -6.060 1.00 0.00 C ATOM 847 O SER A 59 3.873 3.194 -6.741 1.00 0.00 O ATOM 848 CB SER A 59 4.295 3.116 -3.703 1.00 0.00 C ATOM 849 OG SER A 59 3.439 4.139 -4.180 1.00 0.00 O ATOM 0 H SER A 59 6.000 4.208 -5.849 1.00 0.00 H new ATOM 0 HA SER A 59 5.641 1.641 -4.492 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.699 2.307 -3.280 1.00 0.00 H new ATOM 0 HB3 SER A 59 4.920 3.506 -2.899 1.00 0.00 H new ATOM 0 HG SER A 59 2.882 4.469 -3.444 1.00 0.00 H new ATOM 855 N PHE A 60 4.135 0.995 -6.342 1.00 0.00 N ATOM 856 CA PHE A 60 3.344 0.580 -7.495 1.00 0.00 C ATOM 857 C PHE A 60 2.340 -0.501 -7.106 1.00 0.00 C ATOM 858 O PHE A 60 2.592 -1.303 -6.206 1.00 0.00 O ATOM 859 CB PHE A 60 4.259 0.065 -8.608 1.00 0.00 C ATOM 860 CG PHE A 60 4.780 -1.322 -8.362 1.00 0.00 C ATOM 861 CD1 PHE A 60 3.965 -2.427 -8.545 1.00 0.00 C ATOM 862 CD2 PHE A 60 6.087 -1.521 -7.947 1.00 0.00 C ATOM 863 CE1 PHE A 60 4.442 -3.703 -8.319 1.00 0.00 C ATOM 864 CE2 PHE A 60 6.571 -2.796 -7.719 1.00 0.00 C ATOM 865 CZ PHE A 60 5.747 -3.888 -7.906 1.00 0.00 C ATOM 0 H PHE A 60 4.510 0.225 -5.788 1.00 0.00 H new ATOM 0 HA PHE A 60 2.794 1.448 -7.858 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.713 0.077 -9.551 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.102 0.747 -8.719 1.00 0.00 H new ATOM 0 HD1 PHE A 60 2.944 -2.289 -8.868 1.00 0.00 H new ATOM 0 HD2 PHE A 60 6.735 -0.670 -7.800 1.00 0.00 H new ATOM 0 HE1 PHE A 60 3.795 -4.556 -8.465 1.00 0.00 H new ATOM 0 HE2 PHE A 60 7.592 -2.937 -7.395 1.00 0.00 H new ATOM 0 HZ PHE A 60 6.122 -4.885 -7.730 1.00 0.00 H new ATOM 875 N ALA A 61 1.201 -0.516 -7.790 1.00 0.00 N ATOM 876 CA ALA A 61 0.159 -1.499 -7.517 1.00 0.00 C ATOM 877 C ALA A 61 0.430 -2.806 -8.254 1.00 0.00 C ATOM 878 O ALA A 61 0.514 -2.832 -9.484 1.00 0.00 O ATOM 879 CB ALA A 61 -1.204 -0.944 -7.906 1.00 0.00 C ATOM 0 H ALA A 61 0.976 0.141 -8.537 1.00 0.00 H new ATOM 0 HA ALA A 61 0.163 -1.709 -6.447 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.973 -1.688 -7.697 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.407 -0.041 -7.330 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -1.210 -0.705 -8.970 1.00 0.00 H new ATOM 885 N LEU A 62 0.567 -3.888 -7.498 1.00 0.00 N ATOM 886 CA LEU A 62 0.831 -5.200 -8.080 1.00 0.00 C ATOM 887 C LEU A 62 -0.079 -5.457 -9.277 1.00 0.00 C ATOM 888 O LEU A 62 0.391 -5.641 -10.399 1.00 0.00 O ATOM 889 CB LEU A 62 0.633 -6.294 -7.029 1.00 0.00 C ATOM 890 CG LEU A 62 1.437 -6.139 -5.738 1.00 0.00 C ATOM 891 CD1 LEU A 62 0.875 -7.037 -4.648 1.00 0.00 C ATOM 892 CD2 LEU A 62 2.906 -6.451 -5.984 1.00 0.00 C ATOM 0 H LEU A 62 0.500 -3.884 -6.480 1.00 0.00 H new ATOM 0 HA LEU A 62 1.865 -5.218 -8.423 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.425 -6.335 -6.771 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.889 -7.253 -7.480 1.00 0.00 H new ATOM 0 HG LEU A 62 1.357 -5.104 -5.405 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.460 -6.913 -3.737 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.163 -6.766 -4.453 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.924 -8.077 -4.972 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.463 -6.336 -5.054 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.005 -7.476 -6.342 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.303 -5.765 -6.733 1.00 0.00 H new