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 -66:sc= -2.53! USER MOD Set 1.2: A 35 HIS : no HD1:sc= -2.42! C(o=-9.6!,f=-10!) USER MOD Set 1.3: A 37 CYS SG : rot -160:sc= -0.978 USER MOD Set 1.4: A 49 CYS SG : rot 21:sc= -2.41! USER MOD Set 1.5: A 51 MET CE :methyl -174:sc= -0.554 (180deg=-0.654) USER MOD Set 1.6: A 52 CYS SG : rot -65:sc= -0.674 USER MOD Set 2.1: A 18 CYS SG : rot 30:sc= 0.737 USER MOD Set 2.2: A 21 CYS SG : rot -53:sc= 0.996 USER MOD Set 2.3: A 39 CYS SG : rot 61:sc= -0.618 USER MOD Set 2.4: A 42 CYS SG : rot 115:sc= 0.282 USER MOD Single : A 22 GLN : amide:sc= -1.86 K(o=-1.9,f=-5.5!) USER MOD Single : A 23 ASN : amide:sc= -0.0454 X(o=-0.045,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.04 K(o=-1,f=-2!) USER MOD Single : A 36 THR OG1 : rot 56:sc= 0.274 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= -0.0905 X(o=-0.091,f=-0.0085) USER MOD Single : A 48 GLN : amide:sc= -0.395 X(o=-0.39,f=0) USER MOD Single : A 54 GLN : amide:sc= -0.153 X(o=-0.15,f=-0.02) USER MOD Single : A 57 GLN : amide:sc= -0.118 X(o=-0.12,f=-0.015) USER MOD Single : A 59 SER OG : rot 28:sc= 0.513 USER MOD ----------------------------------------------------------------- ATOM 211 N CYS A 18 -4.034 -5.461 4.766 1.00 0.00 N ATOM 212 CA CYS A 18 -3.760 -4.168 5.383 1.00 0.00 C ATOM 213 C CYS A 18 -3.767 -4.279 6.905 1.00 0.00 C ATOM 214 O CYS A 18 -4.768 -4.669 7.505 1.00 0.00 O ATOM 215 CB CYS A 18 -4.793 -3.135 4.931 1.00 0.00 C ATOM 216 SG CYS A 18 -4.486 -1.453 5.558 1.00 0.00 S ATOM 0 HA CYS A 18 -2.769 -3.844 5.065 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.811 -3.107 3.841 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.781 -3.458 5.258 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.208 -1.277 5.721 1.00 0.00 H new ATOM 221 N VAL A 19 -2.641 -3.934 7.522 1.00 0.00 N ATOM 222 CA VAL A 19 -2.518 -3.992 8.974 1.00 0.00 C ATOM 223 C VAL A 19 -2.966 -2.685 9.617 1.00 0.00 C ATOM 224 O VAL A 19 -2.662 -2.416 10.780 1.00 0.00 O ATOM 225 CB VAL A 19 -1.069 -4.292 9.402 1.00 0.00 C ATOM 226 CG1 VAL A 19 -0.549 -5.534 8.694 1.00 0.00 C ATOM 227 CG2 VAL A 19 -0.173 -3.094 9.123 1.00 0.00 C ATOM 0 H VAL A 19 -1.802 -3.612 7.040 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.165 -4.800 9.314 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.057 -4.484 10.475 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.476 -5.730 9.009 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.177 -6.388 8.949 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.573 -5.375 7.616 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.847 -3.323 9.431 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.188 -2.869 8.057 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.536 -2.231 9.681 1.00 0.00 H new ATOM 237 N VAL A 20 -3.693 -1.875 8.854 1.00 0.00 N ATOM 238 CA VAL A 20 -4.185 -0.595 9.350 1.00 0.00 C ATOM 239 C VAL A 20 -5.700 -0.618 9.522 1.00 0.00 C ATOM 240 O VAL A 20 -6.233 -0.092 10.499 1.00 0.00 O ATOM 241 CB VAL A 20 -3.804 0.559 8.402 1.00 0.00 C ATOM 242 CG1 VAL A 20 -4.358 1.878 8.917 1.00 0.00 C ATOM 243 CG2 VAL A 20 -2.295 0.633 8.235 1.00 0.00 C ATOM 0 H VAL A 20 -3.954 -2.082 7.890 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.715 -0.429 10.319 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.246 0.365 7.424 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.079 2.681 8.235 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.444 1.817 8.980 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.948 2.083 9.906 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.043 1.453 7.563 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.829 0.804 9.206 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.929 -0.305 7.817 1.00 0.00 H new ATOM 253 N CYS A 21 -6.389 -1.233 8.566 1.00 0.00 N ATOM 254 CA CYS A 21 -7.843 -1.325 8.610 1.00 0.00 C ATOM 255 C CYS A 21 -8.298 -2.780 8.528 1.00 0.00 C ATOM 256 O CYS A 21 -9.440 -3.102 8.855 1.00 0.00 O ATOM 257 CB CYS A 21 -8.461 -0.522 7.463 1.00 0.00 C ATOM 258 SG CYS A 21 -8.066 -1.166 5.806 1.00 0.00 S ATOM 0 H CYS A 21 -5.963 -1.675 7.751 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.180 -0.909 9.559 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.544 -0.507 7.586 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.118 0.510 7.531 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.777 -1.281 5.681 1.00 0.00 H new ATOM 263 N GLN A 22 -7.395 -3.652 8.092 1.00 0.00 N ATOM 264 CA GLN A 22 -7.704 -5.073 7.968 1.00 0.00 C ATOM 265 C GLN A 22 -9.073 -5.278 7.329 1.00 0.00 C ATOM 266 O GLN A 22 -9.835 -6.153 7.738 1.00 0.00 O ATOM 267 CB GLN A 22 -7.662 -5.747 9.340 1.00 0.00 C ATOM 268 CG GLN A 22 -6.408 -5.428 10.137 1.00 0.00 C ATOM 269 CD GLN A 22 -6.554 -4.174 10.978 1.00 0.00 C ATOM 270 OE1 GLN A 22 -7.636 -3.591 11.060 1.00 0.00 O ATOM 271 NE2 GLN A 22 -5.464 -3.753 11.608 1.00 0.00 N ATOM 0 H GLN A 22 -6.445 -3.401 7.819 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.951 -5.528 7.325 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.536 -5.438 9.914 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.733 -6.827 9.207 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.171 -6.271 10.786 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.568 -5.306 9.453 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -4.588 -4.267 11.512 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.502 -2.915 12.189 1.00 0.00 H new ATOM 280 N ASN A 23 -9.381 -4.464 6.324 1.00 0.00 N ATOM 281 CA ASN A 23 -10.659 -4.556 5.629 1.00 0.00 C ATOM 282 C ASN A 23 -10.451 -4.696 4.124 1.00 0.00 C ATOM 283 O ASN A 23 -11.076 -5.535 3.476 1.00 0.00 O ATOM 284 CB ASN A 23 -11.514 -3.322 5.924 1.00 0.00 C ATOM 285 CG ASN A 23 -12.998 -3.602 5.795 1.00 0.00 C ATOM 286 OD1 ASN A 23 -13.675 -3.038 4.935 1.00 0.00 O ATOM 287 ND2 ASN A 23 -13.512 -4.478 6.652 1.00 0.00 N ATOM 0 H ASN A 23 -8.762 -3.733 5.973 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.178 -5.444 5.991 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.300 -2.968 6.933 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.238 -2.520 5.240 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -14.505 -4.707 6.613 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -12.913 -4.922 7.349 1.00 0.00 H new ATOM 294 N GLY A 24 -9.568 -3.868 3.574 1.00 0.00 N ATOM 295 CA GLY A 24 -9.293 -3.916 2.150 1.00 0.00 C ATOM 296 C GLY A 24 -8.099 -4.790 1.819 1.00 0.00 C ATOM 297 O GLY A 24 -7.373 -5.226 2.712 1.00 0.00 O ATOM 0 H GLY A 24 -9.038 -3.165 4.089 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.171 -4.293 1.626 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.112 -2.905 1.784 1.00 0.00 H new ATOM 301 N THR A 25 -7.895 -5.048 0.531 1.00 0.00 N ATOM 302 CA THR A 25 -6.784 -5.877 0.084 1.00 0.00 C ATOM 303 C THR A 25 -5.605 -5.021 -0.366 1.00 0.00 C ATOM 304 O THR A 25 -5.670 -4.350 -1.396 1.00 0.00 O ATOM 305 CB THR A 25 -7.203 -6.802 -1.073 1.00 0.00 C ATOM 306 OG1 THR A 25 -8.232 -7.697 -0.637 1.00 0.00 O ATOM 307 CG2 THR A 25 -6.013 -7.600 -1.587 1.00 0.00 C ATOM 0 H THR A 25 -8.486 -4.694 -0.221 1.00 0.00 H new ATOM 0 HA THR A 25 -6.483 -6.487 0.936 1.00 0.00 H new ATOM 0 HB THR A 25 -7.582 -6.182 -1.885 1.00 0.00 H new ATOM 0 HG1 THR A 25 -8.494 -8.281 -1.379 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.334 -8.246 -2.404 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.244 -6.916 -1.946 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.608 -8.210 -0.780 1.00 0.00 H new ATOM 315 N VAL A 26 -4.528 -5.049 0.412 1.00 0.00 N ATOM 316 CA VAL A 26 -3.333 -4.277 0.092 1.00 0.00 C ATOM 317 C VAL A 26 -2.800 -4.638 -1.289 1.00 0.00 C ATOM 318 O VAL A 26 -2.336 -5.755 -1.514 1.00 0.00 O ATOM 319 CB VAL A 26 -2.223 -4.503 1.135 1.00 0.00 C ATOM 320 CG1 VAL A 26 -2.559 -3.788 2.436 1.00 0.00 C ATOM 321 CG2 VAL A 26 -2.011 -5.991 1.374 1.00 0.00 C ATOM 0 H VAL A 26 -4.458 -5.598 1.269 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.622 -3.226 0.103 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.294 -4.085 0.748 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.763 -3.959 3.161 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.656 -2.719 2.249 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.499 -4.174 2.831 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.223 -6.132 2.114 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.936 -6.436 1.740 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.722 -6.472 0.440 1.00 0.00 H new ATOM 331 N ASN A 27 -2.867 -3.684 -2.212 1.00 0.00 N ATOM 332 CA ASN A 27 -2.390 -3.901 -3.572 1.00 0.00 C ATOM 333 C ASN A 27 -1.337 -2.865 -3.951 1.00 0.00 C ATOM 334 O ASN A 27 -1.286 -2.405 -5.093 1.00 0.00 O ATOM 335 CB ASN A 27 -3.557 -3.844 -4.560 1.00 0.00 C ATOM 336 CG ASN A 27 -3.191 -4.400 -5.922 1.00 0.00 C ATOM 337 OD1 ASN A 27 -2.745 -5.542 -6.038 1.00 0.00 O ATOM 338 ND2 ASN A 27 -3.377 -3.594 -6.960 1.00 0.00 N ATOM 0 H ASN A 27 -3.247 -2.753 -2.042 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.934 -4.890 -3.616 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.399 -4.406 -4.156 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.886 -2.811 -4.669 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.148 -3.913 -7.901 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.749 -2.655 -6.816 1.00 0.00 H new ATOM 345 N TRP A 28 -0.498 -2.501 -2.987 1.00 0.00 N ATOM 346 CA TRP A 28 0.554 -1.518 -3.221 1.00 0.00 C ATOM 347 C TRP A 28 1.798 -1.850 -2.404 1.00 0.00 C ATOM 348 O TRP A 28 1.709 -2.146 -1.212 1.00 0.00 O ATOM 349 CB TRP A 28 0.058 -0.115 -2.870 1.00 0.00 C ATOM 350 CG TRP A 28 -0.928 0.430 -3.859 1.00 0.00 C ATOM 351 CD1 TRP A 28 -2.276 0.210 -3.879 1.00 0.00 C ATOM 352 CD2 TRP A 28 -0.642 1.284 -4.972 1.00 0.00 C ATOM 353 NE1 TRP A 28 -2.845 0.877 -4.938 1.00 0.00 N ATOM 354 CE2 TRP A 28 -1.865 1.543 -5.622 1.00 0.00 C ATOM 355 CE3 TRP A 28 0.526 1.857 -5.480 1.00 0.00 C ATOM 356 CZ2 TRP A 28 -1.948 2.349 -6.756 1.00 0.00 C ATOM 357 CZ3 TRP A 28 0.442 2.656 -6.605 1.00 0.00 C ATOM 358 CH2 TRP A 28 -0.788 2.896 -7.232 1.00 0.00 C ATOM 0 H TRP A 28 -0.526 -2.871 -2.037 1.00 0.00 H new ATOM 0 HA TRP A 28 0.817 -1.548 -4.279 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.403 -0.137 -1.882 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.912 0.560 -2.809 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.815 -0.398 -3.168 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.837 0.876 -5.175 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.478 1.679 -5.002 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.895 2.535 -7.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.339 3.103 -7.007 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.821 3.526 -8.109 1.00 0.00 H new ATOM 369 N VAL A 29 2.957 -1.797 -3.052 1.00 0.00 N ATOM 370 CA VAL A 29 4.220 -2.090 -2.384 1.00 0.00 C ATOM 371 C VAL A 29 4.952 -0.808 -2.003 1.00 0.00 C ATOM 372 O VAL A 29 5.000 0.146 -2.781 1.00 0.00 O ATOM 373 CB VAL A 29 5.140 -2.949 -3.273 1.00 0.00 C ATOM 374 CG1 VAL A 29 4.431 -4.225 -3.698 1.00 0.00 C ATOM 375 CG2 VAL A 29 5.599 -2.154 -4.487 1.00 0.00 C ATOM 0 H VAL A 29 3.048 -1.554 -4.038 1.00 0.00 H new ATOM 0 HA VAL A 29 3.977 -2.648 -1.480 1.00 0.00 H new ATOM 0 HB VAL A 29 6.021 -3.227 -2.694 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.096 -4.819 -4.325 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.156 -4.800 -2.814 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.532 -3.972 -4.260 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.248 -2.775 -5.104 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.731 -1.845 -5.069 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.147 -1.271 -4.158 1.00 0.00 H new ATOM 385 N LEU A 30 5.520 -0.791 -0.803 1.00 0.00 N ATOM 386 CA LEU A 30 6.251 0.375 -0.319 1.00 0.00 C ATOM 387 C LEU A 30 7.754 0.188 -0.495 1.00 0.00 C ATOM 388 O LEU A 30 8.487 0.007 0.478 1.00 0.00 O ATOM 389 CB LEU A 30 5.927 0.629 1.155 1.00 0.00 C ATOM 390 CG LEU A 30 4.456 0.497 1.551 1.00 0.00 C ATOM 391 CD1 LEU A 30 4.309 0.497 3.065 1.00 0.00 C ATOM 392 CD2 LEU A 30 3.634 1.619 0.933 1.00 0.00 C ATOM 0 H LEU A 30 5.489 -1.571 -0.147 1.00 0.00 H new ATOM 0 HA LEU A 30 5.940 1.238 -0.908 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.509 -0.067 1.759 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.263 1.633 1.412 1.00 0.00 H new ATOM 0 HG LEU A 30 4.081 -0.453 1.170 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.256 0.402 3.328 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.865 -0.342 3.485 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.701 1.430 3.469 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.590 1.509 1.226 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.009 2.581 1.283 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.713 1.572 -0.153 1.00 0.00 H new ATOM 404 N LEU A 31 8.207 0.235 -1.744 1.00 0.00 N ATOM 405 CA LEU A 31 9.625 0.073 -2.048 1.00 0.00 C ATOM 406 C LEU A 31 10.468 1.079 -1.273 1.00 0.00 C ATOM 407 O LEU A 31 9.991 2.135 -0.856 1.00 0.00 O ATOM 408 CB LEU A 31 9.865 0.238 -3.550 1.00 0.00 C ATOM 409 CG LEU A 31 9.488 -0.957 -4.426 1.00 0.00 C ATOM 410 CD1 LEU A 31 9.100 -0.493 -5.822 1.00 0.00 C ATOM 411 CD2 LEU A 31 10.638 -1.952 -4.493 1.00 0.00 C ATOM 0 H LEU A 31 7.614 0.384 -2.561 1.00 0.00 H new ATOM 0 HA LEU A 31 9.924 -0.931 -1.745 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.303 1.106 -3.894 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.921 0.459 -3.707 1.00 0.00 H new ATOM 0 HG LEU A 31 8.628 -1.455 -3.979 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.835 -1.357 -6.432 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.246 0.181 -5.757 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.941 0.029 -6.279 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.353 -2.796 -5.121 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.516 -1.465 -4.917 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.870 -2.308 -3.489 1.00 0.00 H new ATOM 423 N PRO A 32 11.752 0.749 -1.074 1.00 0.00 N ATOM 424 CA PRO A 32 12.331 -0.506 -1.565 1.00 0.00 C ATOM 425 C PRO A 32 11.800 -1.723 -0.814 1.00 0.00 C ATOM 426 O PRO A 32 11.456 -2.737 -1.420 1.00 0.00 O ATOM 427 CB PRO A 32 13.829 -0.330 -1.306 1.00 0.00 C ATOM 428 CG PRO A 32 13.908 0.643 -0.182 1.00 0.00 C ATOM 429 CD PRO A 32 12.739 1.572 -0.356 1.00 0.00 C ATOM 0 HA PRO A 32 12.083 -0.687 -2.611 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.299 -1.278 -1.043 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.342 0.045 -2.191 1.00 0.00 H new ATOM 0 HG2 PRO A 32 13.861 0.133 0.780 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.850 1.192 -0.206 1.00 0.00 H new ATOM 0 HD2 PRO A 32 12.353 1.916 0.604 1.00 0.00 H new ATOM 0 HD3 PRO A 32 13.013 2.460 -0.926 1.00 0.00 H new ATOM 437 N CYS A 33 11.735 -1.614 0.509 1.00 0.00 N ATOM 438 CA CYS A 33 11.246 -2.704 1.343 1.00 0.00 C ATOM 439 C CYS A 33 10.188 -3.521 0.606 1.00 0.00 C ATOM 440 O CYS A 33 10.163 -4.748 0.695 1.00 0.00 O ATOM 441 CB CYS A 33 10.665 -2.155 2.647 1.00 0.00 C ATOM 442 SG CYS A 33 8.879 -1.802 2.575 1.00 0.00 S ATOM 0 H CYS A 33 12.015 -0.781 1.026 1.00 0.00 H new ATOM 0 HA CYS A 33 12.088 -3.357 1.574 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.851 -2.873 3.446 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.195 -1.240 2.912 1.00 0.00 H new ATOM 0 HG CYS A 33 8.663 -0.824 1.746 1.00 0.00 H new ATOM 447 N ARG A 34 9.317 -2.830 -0.123 1.00 0.00 N ATOM 448 CA ARG A 34 8.257 -3.490 -0.875 1.00 0.00 C ATOM 449 C ARG A 34 7.315 -4.244 0.061 1.00 0.00 C ATOM 450 O ARG A 34 7.090 -5.443 -0.103 1.00 0.00 O ATOM 451 CB ARG A 34 8.854 -4.455 -1.900 1.00 0.00 C ATOM 452 CG ARG A 34 8.002 -4.622 -3.147 1.00 0.00 C ATOM 453 CD ARG A 34 8.704 -5.476 -4.191 1.00 0.00 C ATOM 454 NE ARG A 34 8.855 -6.861 -3.755 1.00 0.00 N ATOM 455 CZ ARG A 34 9.931 -7.322 -3.126 1.00 0.00 C ATOM 456 NH1 ARG A 34 10.946 -6.510 -2.862 1.00 0.00 N ATOM 457 NH2 ARG A 34 9.994 -8.596 -2.759 1.00 0.00 N ATOM 0 H ARG A 34 9.325 -1.814 -0.208 1.00 0.00 H new ATOM 0 HA ARG A 34 7.686 -2.723 -1.398 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.842 -4.098 -2.190 1.00 0.00 H new ATOM 0 HB3 ARG A 34 8.992 -5.429 -1.432 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.050 -5.081 -2.880 1.00 0.00 H new ATOM 0 HG3 ARG A 34 7.776 -3.643 -3.569 1.00 0.00 H new ATOM 0 HD2 ARG A 34 8.137 -5.449 -5.122 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.686 -5.054 -4.403 1.00 0.00 H new ATOM 0 HE ARG A 34 8.092 -7.511 -3.944 1.00 0.00 H new ATOM 0 HH11 ARG A 34 10.901 -5.530 -3.142 1.00 0.00 H new ATOM 0 HH12 ARG A 34 11.771 -6.865 -2.379 1.00 0.00 H new ATOM 0 HH21 ARG A 34 9.215 -9.224 -2.960 1.00 0.00 H new ATOM 0 HH22 ARG A 34 10.821 -8.947 -2.276 1.00 0.00 H new ATOM 471 N HIS A 35 6.768 -3.531 1.041 1.00 0.00 N ATOM 472 CA HIS A 35 5.850 -4.133 2.002 1.00 0.00 C ATOM 473 C HIS A 35 4.413 -3.712 1.717 1.00 0.00 C ATOM 474 O HIS A 35 4.052 -2.546 1.879 1.00 0.00 O ATOM 475 CB HIS A 35 6.238 -3.735 3.427 1.00 0.00 C ATOM 476 CG HIS A 35 7.576 -4.259 3.852 1.00 0.00 C ATOM 477 ND1 HIS A 35 8.167 -3.926 5.052 1.00 0.00 N ATOM 478 CD2 HIS A 35 8.436 -5.099 3.231 1.00 0.00 C ATOM 479 CE1 HIS A 35 9.335 -4.536 5.150 1.00 0.00 C ATOM 480 NE2 HIS A 35 9.521 -5.255 4.057 1.00 0.00 N ATOM 0 H HIS A 35 6.944 -2.537 1.190 1.00 0.00 H new ATOM 0 HA HIS A 35 5.918 -5.216 1.904 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.242 -2.648 3.504 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.478 -4.101 4.117 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.295 -5.561 2.265 1.00 0.00 H new ATOM 0 HE1 HIS A 35 10.020 -4.460 5.981 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.338 -5.832 3.859 1.00 0.00 H new ATOM 488 N THR A 36 3.594 -4.669 1.292 1.00 0.00 N ATOM 489 CA THR A 36 2.196 -4.397 0.982 1.00 0.00 C ATOM 490 C THR A 36 1.335 -4.447 2.239 1.00 0.00 C ATOM 491 O THR A 36 0.696 -5.460 2.525 1.00 0.00 O ATOM 492 CB THR A 36 1.643 -5.402 -0.046 1.00 0.00 C ATOM 493 OG1 THR A 36 1.950 -6.740 0.363 1.00 0.00 O ATOM 494 CG2 THR A 36 2.226 -5.142 -1.426 1.00 0.00 C ATOM 0 H THR A 36 3.875 -5.640 1.155 1.00 0.00 H new ATOM 0 HA THR A 36 2.155 -3.394 0.557 1.00 0.00 H new ATOM 0 HB THR A 36 0.561 -5.277 -0.097 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.595 -6.897 1.263 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.820 -5.864 -2.134 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.965 -4.133 -1.747 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.311 -5.242 -1.387 1.00 0.00 H new ATOM 502 N CYS A 37 1.322 -3.348 2.985 1.00 0.00 N ATOM 503 CA CYS A 37 0.539 -3.267 4.213 1.00 0.00 C ATOM 504 C CYS A 37 -0.326 -2.010 4.223 1.00 0.00 C ATOM 505 O CYS A 37 -0.586 -1.431 5.278 1.00 0.00 O ATOM 506 CB CYS A 37 1.461 -3.275 5.432 1.00 0.00 C ATOM 507 SG CYS A 37 2.771 -2.030 5.377 1.00 0.00 S ATOM 0 H CYS A 37 1.844 -2.501 2.761 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.115 -4.138 4.256 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.861 -3.116 6.328 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.916 -4.261 5.523 1.00 0.00 H new ATOM 0 HG CYS A 37 3.724 -2.366 6.195 1.00 0.00 H new ATOM 513 N LEU A 38 -0.768 -1.593 3.042 1.00 0.00 N ATOM 514 CA LEU A 38 -1.604 -0.403 2.915 1.00 0.00 C ATOM 515 C LEU A 38 -2.457 -0.471 1.653 1.00 0.00 C ATOM 516 O LEU A 38 -1.936 -0.517 0.539 1.00 0.00 O ATOM 517 CB LEU A 38 -0.733 0.854 2.888 1.00 0.00 C ATOM 518 CG LEU A 38 -0.050 1.226 4.205 1.00 0.00 C ATOM 519 CD1 LEU A 38 0.809 2.467 4.030 1.00 0.00 C ATOM 520 CD2 LEU A 38 -1.085 1.442 5.299 1.00 0.00 C ATOM 0 H LEU A 38 -0.562 -2.060 2.159 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.268 -0.360 3.779 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.037 0.722 2.127 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.352 1.694 2.573 1.00 0.00 H new ATOM 0 HG LEU A 38 0.598 0.401 4.502 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.286 2.716 4.978 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.574 2.277 3.277 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.184 3.300 3.709 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.582 1.706 6.229 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.758 2.249 5.009 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.658 0.526 5.444 1.00 0.00 H new ATOM 532 N CYS A 39 -3.774 -0.473 1.834 1.00 0.00 N ATOM 533 CA CYS A 39 -4.702 -0.532 0.712 1.00 0.00 C ATOM 534 C CYS A 39 -4.439 0.603 -0.272 1.00 0.00 C ATOM 535 O CYS A 39 -3.625 1.490 -0.010 1.00 0.00 O ATOM 536 CB CYS A 39 -6.146 -0.464 1.212 1.00 0.00 C ATOM 537 SG CYS A 39 -6.496 -1.563 2.623 1.00 0.00 S ATOM 0 H CYS A 39 -4.222 -0.434 2.749 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.548 -1.480 0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.372 0.563 1.500 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.816 -0.719 0.391 1.00 0.00 H new ATOM 0 HG CYS A 39 -5.745 -1.229 3.630 1.00 0.00 H new ATOM 542 N ASP A 40 -5.133 0.571 -1.403 1.00 0.00 N ATOM 543 CA ASP A 40 -4.976 1.599 -2.426 1.00 0.00 C ATOM 544 C ASP A 40 -5.313 2.978 -1.868 1.00 0.00 C ATOM 545 O ASP A 40 -5.041 3.998 -2.500 1.00 0.00 O ATOM 546 CB ASP A 40 -5.870 1.291 -3.630 1.00 0.00 C ATOM 547 CG ASP A 40 -5.973 2.462 -4.588 1.00 0.00 C ATOM 548 OD1 ASP A 40 -4.946 3.136 -4.812 1.00 0.00 O ATOM 549 OD2 ASP A 40 -7.080 2.702 -5.115 1.00 0.00 O ATOM 0 H ASP A 40 -5.810 -0.155 -1.636 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.934 1.601 -2.746 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.475 0.425 -4.160 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.867 1.023 -3.280 1.00 0.00 H new ATOM 554 N GLY A 41 -5.905 3.001 -0.678 1.00 0.00 N ATOM 555 CA GLY A 41 -6.268 4.260 -0.054 1.00 0.00 C ATOM 556 C GLY A 41 -5.449 4.550 1.188 1.00 0.00 C ATOM 557 O GLY A 41 -5.191 5.710 1.513 1.00 0.00 O ATOM 0 H GLY A 41 -6.140 2.170 -0.135 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -6.133 5.069 -0.771 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.326 4.240 0.209 1.00 0.00 H new ATOM 561 N CYS A 42 -5.037 3.496 1.883 1.00 0.00 N ATOM 562 CA CYS A 42 -4.243 3.642 3.097 1.00 0.00 C ATOM 563 C CYS A 42 -2.768 3.845 2.761 1.00 0.00 C ATOM 564 O CYS A 42 -1.964 4.187 3.628 1.00 0.00 O ATOM 565 CB CYS A 42 -4.408 2.412 3.991 1.00 0.00 C ATOM 566 SG CYS A 42 -6.139 1.891 4.225 1.00 0.00 S ATOM 0 H CYS A 42 -5.240 2.530 1.626 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.601 4.522 3.631 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.846 1.584 3.559 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.968 2.623 4.966 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.315 0.718 3.693 1.00 0.00 H new ATOM 571 N VAL A 43 -2.421 3.632 1.496 1.00 0.00 N ATOM 572 CA VAL A 43 -1.044 3.793 1.044 1.00 0.00 C ATOM 573 C VAL A 43 -0.586 5.241 1.179 1.00 0.00 C ATOM 574 O VAL A 43 0.595 5.513 1.397 1.00 0.00 O ATOM 575 CB VAL A 43 -0.878 3.349 -0.421 1.00 0.00 C ATOM 576 CG1 VAL A 43 -1.772 4.174 -1.334 1.00 0.00 C ATOM 577 CG2 VAL A 43 0.578 3.455 -0.849 1.00 0.00 C ATOM 0 H VAL A 43 -3.074 3.348 0.766 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.427 3.159 1.680 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.181 2.305 -0.502 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.641 3.846 -2.365 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.813 4.041 -1.041 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.503 5.227 -1.252 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.676 3.137 -1.887 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.911 4.488 -0.753 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.191 2.816 -0.214 1.00 0.00 H new ATOM 587 N LYS A 44 -1.529 6.168 1.049 1.00 0.00 N ATOM 588 CA LYS A 44 -1.225 7.590 1.159 1.00 0.00 C ATOM 589 C LYS A 44 -1.377 8.069 2.599 1.00 0.00 C ATOM 590 O LYS A 44 -0.877 9.134 2.965 1.00 0.00 O ATOM 591 CB LYS A 44 -2.144 8.401 0.241 1.00 0.00 C ATOM 592 CG LYS A 44 -3.502 8.700 0.849 1.00 0.00 C ATOM 593 CD LYS A 44 -4.549 8.955 -0.221 1.00 0.00 C ATOM 594 CE LYS A 44 -5.900 9.297 0.390 1.00 0.00 C ATOM 595 NZ LYS A 44 -7.007 9.155 -0.596 1.00 0.00 N ATOM 0 H LYS A 44 -2.511 5.960 0.867 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.190 7.740 0.852 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.653 9.341 -0.011 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.285 7.855 -0.692 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -3.815 7.862 1.473 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.426 9.571 1.500 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.222 9.772 -0.864 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.647 8.072 -0.853 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.088 8.645 1.243 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.879 10.319 0.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.910 9.397 -0.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.841 9.795 -1.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -7.044 8.174 -0.938 1.00 0.00 H new ATOM 609 N TYR A 45 -2.068 7.278 3.411 1.00 0.00 N ATOM 610 CA TYR A 45 -2.285 7.623 4.811 1.00 0.00 C ATOM 611 C TYR A 45 -0.960 7.722 5.561 1.00 0.00 C ATOM 612 O TYR A 45 -0.786 8.579 6.427 1.00 0.00 O ATOM 613 CB TYR A 45 -3.185 6.583 5.480 1.00 0.00 C ATOM 614 CG TYR A 45 -4.662 6.879 5.339 1.00 0.00 C ATOM 615 CD1 TYR A 45 -5.210 7.202 4.104 1.00 0.00 C ATOM 616 CD2 TYR A 45 -5.507 6.837 6.440 1.00 0.00 C ATOM 617 CE1 TYR A 45 -6.557 7.474 3.970 1.00 0.00 C ATOM 618 CE2 TYR A 45 -6.856 7.106 6.315 1.00 0.00 C ATOM 619 CZ TYR A 45 -7.377 7.424 5.078 1.00 0.00 C ATOM 620 OH TYR A 45 -8.720 7.694 4.949 1.00 0.00 O ATOM 0 H TYR A 45 -2.488 6.394 3.124 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.775 8.596 4.847 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.977 5.604 5.049 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -2.934 6.525 6.539 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.571 7.241 3.234 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.103 6.590 7.410 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -6.966 7.725 3.003 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.500 7.068 7.181 1.00 0.00 H new ATOM 0 HH TYR A 45 -9.155 7.614 5.823 1.00 0.00 H new ATOM 630 N PHE A 46 -0.028 6.838 5.219 1.00 0.00 N ATOM 631 CA PHE A 46 1.283 6.825 5.857 1.00 0.00 C ATOM 632 C PHE A 46 2.397 6.827 4.814 1.00 0.00 C ATOM 633 O PHE A 46 2.796 5.775 4.317 1.00 0.00 O ATOM 634 CB PHE A 46 1.419 5.599 6.764 1.00 0.00 C ATOM 635 CG PHE A 46 0.137 5.208 7.439 1.00 0.00 C ATOM 636 CD1 PHE A 46 -0.870 4.573 6.730 1.00 0.00 C ATOM 637 CD2 PHE A 46 -0.062 5.475 8.785 1.00 0.00 C ATOM 638 CE1 PHE A 46 -2.051 4.212 7.350 1.00 0.00 C ATOM 639 CE2 PHE A 46 -1.241 5.116 9.410 1.00 0.00 C ATOM 640 CZ PHE A 46 -2.237 4.484 8.692 1.00 0.00 C ATOM 0 H PHE A 46 -0.156 6.122 4.504 1.00 0.00 H new ATOM 0 HA PHE A 46 1.375 7.728 6.461 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.780 4.758 6.172 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.174 5.801 7.524 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.730 4.358 5.681 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.713 5.969 9.351 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.828 3.718 6.786 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.383 5.330 10.459 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.159 4.203 9.178 1.00 0.00 H new ATOM 650 N GLN A 47 2.893 8.017 4.489 1.00 0.00 N ATOM 651 CA GLN A 47 3.959 8.156 3.505 1.00 0.00 C ATOM 652 C GLN A 47 5.073 7.147 3.762 1.00 0.00 C ATOM 653 O GLN A 47 5.856 6.831 2.866 1.00 0.00 O ATOM 654 CB GLN A 47 4.526 9.577 3.534 1.00 0.00 C ATOM 655 CG GLN A 47 5.415 9.853 4.734 1.00 0.00 C ATOM 656 CD GLN A 47 5.376 11.305 5.169 1.00 0.00 C ATOM 657 OE1 GLN A 47 6.401 11.989 5.182 1.00 0.00 O ATOM 658 NE2 GLN A 47 4.191 11.784 5.527 1.00 0.00 N ATOM 0 H GLN A 47 2.574 8.898 4.893 1.00 0.00 H new ATOM 0 HA GLN A 47 3.537 7.960 2.519 1.00 0.00 H new ATOM 0 HB2 GLN A 47 5.097 9.750 2.622 1.00 0.00 H new ATOM 0 HB3 GLN A 47 3.700 10.289 3.533 1.00 0.00 H new ATOM 0 HG2 GLN A 47 5.103 9.220 5.565 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.441 9.578 4.492 1.00 0.00 H new ATOM 0 HE21 GLN A 47 3.368 11.182 5.501 1.00 0.00 H new ATOM 0 HE22 GLN A 47 4.103 12.755 5.828 1.00 0.00 H new ATOM 667 N GLN A 48 5.137 6.645 4.991 1.00 0.00 N ATOM 668 CA GLN A 48 6.156 5.672 5.366 1.00 0.00 C ATOM 669 C GLN A 48 5.531 4.310 5.650 1.00 0.00 C ATOM 670 O GLN A 48 4.318 4.198 5.829 1.00 0.00 O ATOM 671 CB GLN A 48 6.929 6.157 6.592 1.00 0.00 C ATOM 672 CG GLN A 48 7.926 7.264 6.286 1.00 0.00 C ATOM 673 CD GLN A 48 8.783 7.627 7.482 1.00 0.00 C ATOM 674 OE1 GLN A 48 8.888 8.796 7.855 1.00 0.00 O ATOM 675 NE2 GLN A 48 9.401 6.622 8.094 1.00 0.00 N ATOM 0 H GLN A 48 4.496 6.896 5.743 1.00 0.00 H new ATOM 0 HA GLN A 48 6.846 5.567 4.529 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.221 6.514 7.340 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.460 5.313 7.033 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.570 6.950 5.465 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.387 8.149 5.948 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.286 5.668 7.751 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.990 6.805 8.906 1.00 0.00 H new ATOM 684 N CYS A 49 6.366 3.277 5.690 1.00 0.00 N ATOM 685 CA CYS A 49 5.896 1.923 5.952 1.00 0.00 C ATOM 686 C CYS A 49 5.587 1.730 7.434 1.00 0.00 C ATOM 687 O CYS A 49 6.454 1.875 8.298 1.00 0.00 O ATOM 688 CB CYS A 49 6.941 0.901 5.500 1.00 0.00 C ATOM 689 SG CYS A 49 6.328 -0.813 5.438 1.00 0.00 S ATOM 0 H CYS A 49 7.373 3.353 5.544 1.00 0.00 H new ATOM 0 HA CYS A 49 4.978 1.769 5.385 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.304 1.182 4.511 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.794 0.946 6.177 1.00 0.00 H new ATOM 0 HG CYS A 49 5.030 -0.807 5.369 1.00 0.00 H new ATOM 694 N PRO A 50 4.324 1.398 7.737 1.00 0.00 N ATOM 695 CA PRO A 50 3.872 1.178 9.114 1.00 0.00 C ATOM 696 C PRO A 50 4.456 -0.093 9.720 1.00 0.00 C ATOM 697 O PRO A 50 4.047 -0.523 10.798 1.00 0.00 O ATOM 698 CB PRO A 50 2.353 1.054 8.973 1.00 0.00 C ATOM 699 CG PRO A 50 2.139 0.589 7.575 1.00 0.00 C ATOM 700 CD PRO A 50 3.240 1.209 6.758 1.00 0.00 C ATOM 0 HA PRO A 50 4.188 1.981 9.780 1.00 0.00 H new ATOM 0 HB2 PRO A 50 1.945 0.344 9.693 1.00 0.00 H new ATOM 0 HB3 PRO A 50 1.860 2.009 9.152 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.175 -0.499 7.516 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.160 0.896 7.207 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.547 0.559 5.938 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.928 2.155 6.315 1.00 0.00 H new ATOM 708 N MET A 51 5.415 -0.691 9.020 1.00 0.00 N ATOM 709 CA MET A 51 6.056 -1.913 9.491 1.00 0.00 C ATOM 710 C MET A 51 7.553 -1.698 9.694 1.00 0.00 C ATOM 711 O MET A 51 8.080 -1.921 10.784 1.00 0.00 O ATOM 712 CB MET A 51 5.823 -3.053 8.498 1.00 0.00 C ATOM 713 CG MET A 51 4.506 -3.783 8.708 1.00 0.00 C ATOM 714 SD MET A 51 4.567 -5.498 8.157 1.00 0.00 S ATOM 715 CE MET A 51 5.039 -5.287 6.443 1.00 0.00 C ATOM 0 H MET A 51 5.765 -0.349 8.125 1.00 0.00 H new ATOM 0 HA MET A 51 5.611 -2.180 10.450 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.849 -2.652 7.485 1.00 0.00 H new ATOM 0 HB3 MET A 51 6.642 -3.768 8.579 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.244 -3.754 9.766 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.715 -3.260 8.169 1.00 0.00 H new ATOM 0 HE1 MET A 51 5.014 -6.252 5.937 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.343 -4.604 5.955 1.00 0.00 H new ATOM 0 HE3 MET A 51 6.047 -4.876 6.391 1.00 0.00 H new ATOM 725 N CYS A 52 8.233 -1.266 8.637 1.00 0.00 N ATOM 726 CA CYS A 52 9.668 -1.022 8.699 1.00 0.00 C ATOM 727 C CYS A 52 9.961 0.468 8.847 1.00 0.00 C ATOM 728 O CYS A 52 11.080 0.863 9.175 1.00 0.00 O ATOM 729 CB CYS A 52 10.353 -1.565 7.443 1.00 0.00 C ATOM 730 SG CYS A 52 9.857 -0.726 5.904 1.00 0.00 S ATOM 0 H CYS A 52 7.812 -1.078 7.727 1.00 0.00 H new ATOM 0 HA CYS A 52 10.062 -1.540 9.573 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.433 -1.473 7.562 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.131 -2.628 7.352 1.00 0.00 H new ATOM 0 HG CYS A 52 8.596 -0.946 5.677 1.00 0.00 H new ATOM 735 N ARG A 53 8.947 1.292 8.601 1.00 0.00 N ATOM 736 CA ARG A 53 9.095 2.738 8.706 1.00 0.00 C ATOM 737 C ARG A 53 10.169 3.245 7.748 1.00 0.00 C ATOM 738 O ARG A 53 11.040 4.026 8.134 1.00 0.00 O ATOM 739 CB ARG A 53 9.448 3.134 10.141 1.00 0.00 C ATOM 740 CG ARG A 53 8.471 2.603 11.177 1.00 0.00 C ATOM 741 CD ARG A 53 7.126 3.307 11.086 1.00 0.00 C ATOM 742 NE ARG A 53 6.466 3.396 12.385 1.00 0.00 N ATOM 743 CZ ARG A 53 6.696 4.366 13.262 1.00 0.00 C ATOM 744 NH1 ARG A 53 7.566 5.326 12.980 1.00 0.00 N ATOM 745 NH2 ARG A 53 6.056 4.378 14.425 1.00 0.00 N ATOM 0 H ARG A 53 8.014 0.982 8.328 1.00 0.00 H new ATOM 0 HA ARG A 53 8.144 3.196 8.434 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.447 2.767 10.375 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.483 4.221 10.211 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.333 1.531 11.033 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.887 2.739 12.175 1.00 0.00 H new ATOM 0 HD2 ARG A 53 7.268 4.309 10.682 1.00 0.00 H new ATOM 0 HD3 ARG A 53 6.483 2.771 10.388 1.00 0.00 H new ATOM 0 HE ARG A 53 5.791 2.673 12.633 1.00 0.00 H new ATOM 0 HH11 ARG A 53 8.060 5.320 12.088 1.00 0.00 H new ATOM 0 HH12 ARG A 53 7.741 6.070 13.655 1.00 0.00 H new ATOM 0 HH21 ARG A 53 5.386 3.641 14.646 1.00 0.00 H new ATOM 0 HH22 ARG A 53 6.234 5.124 15.097 1.00 0.00 H new ATOM 759 N GLN A 54 10.100 2.798 6.499 1.00 0.00 N ATOM 760 CA GLN A 54 11.068 3.205 5.487 1.00 0.00 C ATOM 761 C GLN A 54 10.458 4.224 4.530 1.00 0.00 C ATOM 762 O GLN A 54 9.363 4.021 4.005 1.00 0.00 O ATOM 763 CB GLN A 54 11.564 1.987 4.705 1.00 0.00 C ATOM 764 CG GLN A 54 12.443 2.343 3.518 1.00 0.00 C ATOM 765 CD GLN A 54 13.906 2.477 3.893 1.00 0.00 C ATOM 766 OE1 GLN A 54 14.524 3.517 3.668 1.00 0.00 O ATOM 767 NE2 GLN A 54 14.467 1.421 4.471 1.00 0.00 N ATOM 0 H GLN A 54 9.384 2.154 6.163 1.00 0.00 H new ATOM 0 HA GLN A 54 11.913 3.670 5.995 1.00 0.00 H new ATOM 0 HB2 GLN A 54 12.123 1.336 5.378 1.00 0.00 H new ATOM 0 HB3 GLN A 54 10.704 1.418 4.352 1.00 0.00 H new ATOM 0 HG2 GLN A 54 12.338 1.577 2.750 1.00 0.00 H new ATOM 0 HG3 GLN A 54 12.096 3.280 3.082 1.00 0.00 H new ATOM 0 HE21 GLN A 54 13.916 0.579 4.639 1.00 0.00 H new ATOM 0 HE22 GLN A 54 15.448 1.452 4.747 1.00 0.00 H new ATOM 776 N PHE A 55 11.173 5.322 4.309 1.00 0.00 N ATOM 777 CA PHE A 55 10.701 6.375 3.416 1.00 0.00 C ATOM 778 C PHE A 55 10.283 5.797 2.068 1.00 0.00 C ATOM 779 O PHE A 55 11.122 5.372 1.274 1.00 0.00 O ATOM 780 CB PHE A 55 11.792 7.429 3.215 1.00 0.00 C ATOM 781 CG PHE A 55 11.615 8.242 1.966 1.00 0.00 C ATOM 782 CD1 PHE A 55 10.599 9.179 1.869 1.00 0.00 C ATOM 783 CD2 PHE A 55 12.468 8.072 0.887 1.00 0.00 C ATOM 784 CE1 PHE A 55 10.434 9.928 0.719 1.00 0.00 C ATOM 785 CE2 PHE A 55 12.309 8.818 -0.266 1.00 0.00 C ATOM 786 CZ PHE A 55 11.291 9.748 -0.349 1.00 0.00 C ATOM 0 H PHE A 55 12.081 5.506 4.736 1.00 0.00 H new ATOM 0 HA PHE A 55 9.832 6.845 3.876 1.00 0.00 H new ATOM 0 HB2 PHE A 55 11.803 8.098 4.076 1.00 0.00 H new ATOM 0 HB3 PHE A 55 12.763 6.934 3.183 1.00 0.00 H new ATOM 0 HD1 PHE A 55 9.928 9.326 2.702 1.00 0.00 H new ATOM 0 HD2 PHE A 55 13.267 7.348 0.948 1.00 0.00 H new ATOM 0 HE1 PHE A 55 9.636 10.653 0.656 1.00 0.00 H new ATOM 0 HE2 PHE A 55 12.979 8.674 -1.100 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.165 10.334 -1.248 1.00 0.00 H new ATOM 796 N VAL A 56 8.978 5.783 1.816 1.00 0.00 N ATOM 797 CA VAL A 56 8.446 5.258 0.564 1.00 0.00 C ATOM 798 C VAL A 56 8.839 6.143 -0.614 1.00 0.00 C ATOM 799 O VAL A 56 8.245 7.197 -0.836 1.00 0.00 O ATOM 800 CB VAL A 56 6.911 5.139 0.611 1.00 0.00 C ATOM 801 CG1 VAL A 56 6.364 4.733 -0.749 1.00 0.00 C ATOM 802 CG2 VAL A 56 6.487 4.147 1.684 1.00 0.00 C ATOM 0 H VAL A 56 8.269 6.129 2.463 1.00 0.00 H new ATOM 0 HA VAL A 56 8.876 4.265 0.430 1.00 0.00 H new ATOM 0 HB VAL A 56 6.496 6.114 0.865 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.278 4.654 -0.696 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.637 5.484 -1.490 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.784 3.769 -1.037 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.400 4.075 1.704 1.00 0.00 H new ATOM 0 HG22 VAL A 56 6.912 3.168 1.462 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.846 4.487 2.656 1.00 0.00 H new ATOM 812 N GLN A 57 9.844 5.704 -1.366 1.00 0.00 N ATOM 813 CA GLN A 57 10.317 6.457 -2.522 1.00 0.00 C ATOM 814 C GLN A 57 9.498 6.120 -3.764 1.00 0.00 C ATOM 815 O GLN A 57 9.180 6.998 -4.565 1.00 0.00 O ATOM 816 CB GLN A 57 11.796 6.165 -2.777 1.00 0.00 C ATOM 817 CG GLN A 57 12.045 4.816 -3.433 1.00 0.00 C ATOM 818 CD GLN A 57 13.483 4.644 -3.885 1.00 0.00 C ATOM 819 OE1 GLN A 57 13.834 4.981 -5.016 1.00 0.00 O ATOM 820 NE2 GLN A 57 14.322 4.116 -3.002 1.00 0.00 N ATOM 0 H GLN A 57 10.345 4.832 -1.196 1.00 0.00 H new ATOM 0 HA GLN A 57 10.196 7.519 -2.307 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.209 6.950 -3.411 1.00 0.00 H new ATOM 0 HB3 GLN A 57 12.334 6.204 -1.830 1.00 0.00 H new ATOM 0 HG2 GLN A 57 11.791 4.022 -2.730 1.00 0.00 H new ATOM 0 HG3 GLN A 57 11.382 4.706 -4.291 1.00 0.00 H new ATOM 0 HE21 GLN A 57 13.987 3.851 -2.076 1.00 0.00 H new ATOM 0 HE22 GLN A 57 15.301 3.975 -3.250 1.00 0.00 H new ATOM 829 N GLU A 58 9.162 4.843 -3.916 1.00 0.00 N ATOM 830 CA GLU A 58 8.381 4.391 -5.061 1.00 0.00 C ATOM 831 C GLU A 58 7.343 3.355 -4.637 1.00 0.00 C ATOM 832 O GLU A 58 7.613 2.500 -3.793 1.00 0.00 O ATOM 833 CB GLU A 58 9.301 3.799 -6.131 1.00 0.00 C ATOM 834 CG GLU A 58 10.272 2.761 -5.593 1.00 0.00 C ATOM 835 CD GLU A 58 11.590 2.752 -6.344 1.00 0.00 C ATOM 836 OE1 GLU A 58 11.598 3.130 -7.534 1.00 0.00 O ATOM 837 OE2 GLU A 58 12.613 2.366 -5.740 1.00 0.00 O ATOM 0 H GLU A 58 9.418 4.104 -3.261 1.00 0.00 H new ATOM 0 HA GLU A 58 7.859 5.253 -5.476 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.691 3.344 -6.911 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.866 4.605 -6.598 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.461 2.958 -4.538 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.815 1.774 -5.657 1.00 0.00 H new ATOM 844 N SER A 59 6.156 3.439 -5.228 1.00 0.00 N ATOM 845 CA SER A 59 5.076 2.512 -4.910 1.00 0.00 C ATOM 846 C SER A 59 4.301 2.130 -6.167 1.00 0.00 C ATOM 847 O SER A 59 3.764 2.991 -6.866 1.00 0.00 O ATOM 848 CB SER A 59 4.129 3.135 -3.882 1.00 0.00 C ATOM 849 OG SER A 59 3.459 4.262 -4.422 1.00 0.00 O ATOM 0 H SER A 59 5.917 4.140 -5.930 1.00 0.00 H new ATOM 0 HA SER A 59 5.516 1.609 -4.488 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.398 2.393 -3.560 1.00 0.00 H new ATOM 0 HB3 SER A 59 4.692 3.432 -2.997 1.00 0.00 H new ATOM 0 HG SER A 59 3.373 4.157 -5.393 1.00 0.00 H new ATOM 855 N PHE A 60 4.245 0.832 -6.448 1.00 0.00 N ATOM 856 CA PHE A 60 3.537 0.334 -7.621 1.00 0.00 C ATOM 857 C PHE A 60 2.488 -0.701 -7.224 1.00 0.00 C ATOM 858 O PHE A 60 2.643 -1.406 -6.226 1.00 0.00 O ATOM 859 CB PHE A 60 4.523 -0.279 -8.617 1.00 0.00 C ATOM 860 CG PHE A 60 5.049 -1.620 -8.191 1.00 0.00 C ATOM 861 CD1 PHE A 60 4.212 -2.724 -8.142 1.00 0.00 C ATOM 862 CD2 PHE A 60 6.379 -1.778 -7.840 1.00 0.00 C ATOM 863 CE1 PHE A 60 4.693 -3.959 -7.750 1.00 0.00 C ATOM 864 CE2 PHE A 60 6.866 -3.011 -7.447 1.00 0.00 C ATOM 865 CZ PHE A 60 6.022 -4.102 -7.404 1.00 0.00 C ATOM 0 H PHE A 60 4.681 0.106 -5.879 1.00 0.00 H new ATOM 0 HA PHE A 60 3.031 1.176 -8.093 1.00 0.00 H new ATOM 0 HB2 PHE A 60 4.033 -0.381 -9.585 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.361 0.404 -8.754 1.00 0.00 H new ATOM 0 HD1 PHE A 60 3.172 -2.618 -8.413 1.00 0.00 H new ATOM 0 HD2 PHE A 60 7.044 -0.928 -7.874 1.00 0.00 H new ATOM 0 HE1 PHE A 60 4.030 -4.811 -7.714 1.00 0.00 H new ATOM 0 HE2 PHE A 60 7.905 -3.120 -7.174 1.00 0.00 H new ATOM 0 HZ PHE A 60 6.401 -5.067 -7.100 1.00 0.00 H new ATOM 875 N ALA A 61 1.421 -0.785 -8.011 1.00 0.00 N ATOM 876 CA ALA A 61 0.347 -1.735 -7.743 1.00 0.00 C ATOM 877 C ALA A 61 0.705 -3.127 -8.251 1.00 0.00 C ATOM 878 O ALA A 61 1.232 -3.280 -9.354 1.00 0.00 O ATOM 879 CB ALA A 61 -0.950 -1.257 -8.378 1.00 0.00 C ATOM 0 H ALA A 61 1.277 -0.207 -8.839 1.00 0.00 H new ATOM 0 HA ALA A 61 0.210 -1.796 -6.663 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.743 -1.975 -8.170 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.222 -0.286 -7.964 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -0.816 -1.167 -9.456 1.00 0.00 H new ATOM 885 N LEU A 62 0.418 -4.139 -7.440 1.00 0.00 N ATOM 886 CA LEU A 62 0.710 -5.520 -7.808 1.00 0.00 C ATOM 887 C LEU A 62 -0.037 -5.917 -9.077 1.00 0.00 C ATOM 888 O LEU A 62 0.534 -6.527 -9.980 1.00 0.00 O ATOM 889 CB LEU A 62 0.334 -6.463 -6.664 1.00 0.00 C ATOM 890 CG LEU A 62 0.816 -6.057 -5.271 1.00 0.00 C ATOM 891 CD1 LEU A 62 0.163 -6.923 -4.205 1.00 0.00 C ATOM 892 CD2 LEU A 62 2.332 -6.153 -5.183 1.00 0.00 C ATOM 0 H LEU A 62 -0.016 -4.029 -6.524 1.00 0.00 H new ATOM 0 HA LEU A 62 1.780 -5.600 -8.000 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.752 -6.555 -6.638 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.732 -7.452 -6.890 1.00 0.00 H new ATOM 0 HG LEU A 62 0.526 -5.021 -5.095 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.519 -6.619 -3.221 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.919 -6.804 -4.252 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.421 -7.968 -4.377 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.658 -5.860 -4.185 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.644 -7.179 -5.380 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.782 -5.489 -5.921 1.00 0.00 H new