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 -59:sc= -2.73 USER MOD Set 1.2: A 35 HIS : no HE2:sc= -1.31 K(o=-5.3,f=-7.5) USER MOD Set 1.3: A 37 CYS SG : rot 15:sc= -0.0689 USER MOD Set 1.4: A 49 CYS SG : rot -16:sc= -0.984 USER MOD Set 1.5: A 51 MET CE :methyl -129:sc= -0.535 (180deg=-0.193) USER MOD Set 1.6: A 52 CYS SG : rot -52:sc= 0.339 USER MOD Set 2.1: A 18 CYS SG : rot 164:sc= -0.356 USER MOD Set 2.2: A 21 CYS SG : rot -49:sc= 0.862 USER MOD Set 2.3: A 39 CYS SG : rot 135:sc= -0.681 USER MOD Set 2.4: A 42 CYS SG : rot 116:sc= 0.146 USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.99) 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= -0.885 X(o=-0.88,f=-0.61) USER MOD Single : A 36 THR OG1 : rot 57:sc= 0.44 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 X(o=0,f=-0.0046) USER MOD Single : A 48 GLN : amide:sc= -0.0242 X(o=-0.024,f=0) USER MOD Single : A 54 GLN : amide:sc= -0.276 K(o=-0.28,f=-1.6!) USER MOD Single : A 57 GLN : amide:sc= -1.4 K(o=-1.4,f=-3.4!) USER MOD Single : A 59 SER OG : rot 5:sc= 0.0866 USER MOD ----------------------------------------------------------------- ATOM 211 N CYS A 18 -4.283 -5.692 4.897 1.00 0.00 N ATOM 212 CA CYS A 18 -3.888 -4.404 5.455 1.00 0.00 C ATOM 213 C CYS A 18 -3.795 -4.476 6.976 1.00 0.00 C ATOM 214 O CYS A 18 -4.721 -4.938 7.644 1.00 0.00 O ATOM 215 CB CYS A 18 -4.885 -3.318 5.045 1.00 0.00 C ATOM 216 SG CYS A 18 -4.417 -1.640 5.575 1.00 0.00 S ATOM 0 HA CYS A 18 -2.904 -4.152 5.059 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.991 -3.328 3.960 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.862 -3.560 5.463 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.112 -0.765 4.910 1.00 0.00 H new ATOM 221 N VAL A 19 -2.672 -4.016 7.519 1.00 0.00 N ATOM 222 CA VAL A 19 -2.459 -4.026 8.961 1.00 0.00 C ATOM 223 C VAL A 19 -2.885 -2.705 9.589 1.00 0.00 C ATOM 224 O VAL A 19 -2.515 -2.394 10.721 1.00 0.00 O ATOM 225 CB VAL A 19 -0.982 -4.293 9.308 1.00 0.00 C ATOM 226 CG1 VAL A 19 -0.498 -5.571 8.638 1.00 0.00 C ATOM 227 CG2 VAL A 19 -0.117 -3.110 8.902 1.00 0.00 C ATOM 0 H VAL A 19 -1.895 -3.632 6.981 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.072 -4.832 9.365 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.899 -4.422 10.387 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.547 -5.743 8.895 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.099 -6.412 8.982 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.595 -5.474 7.557 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.923 -3.316 9.155 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.204 -2.947 7.828 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.449 -2.217 9.432 1.00 0.00 H new ATOM 237 N VAL A 20 -3.669 -1.928 8.846 1.00 0.00 N ATOM 238 CA VAL A 20 -4.149 -0.639 9.331 1.00 0.00 C ATOM 239 C VAL A 20 -5.651 -0.674 9.589 1.00 0.00 C ATOM 240 O VAL A 20 -6.102 -0.500 10.722 1.00 0.00 O ATOM 241 CB VAL A 20 -3.837 0.488 8.330 1.00 0.00 C ATOM 242 CG1 VAL A 20 -4.370 1.819 8.840 1.00 0.00 C ATOM 243 CG2 VAL A 20 -2.340 0.570 8.069 1.00 0.00 C ATOM 0 H VAL A 20 -3.985 -2.169 7.907 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.627 -0.438 10.267 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.336 0.261 7.388 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.140 2.603 8.119 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.450 1.752 8.971 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.902 2.056 9.796 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -2.138 1.372 7.359 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.818 0.773 9.004 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.990 -0.376 7.656 1.00 0.00 H new ATOM 253 N CYS A 21 -6.423 -0.900 8.530 1.00 0.00 N ATOM 254 CA CYS A 21 -7.875 -0.958 8.641 1.00 0.00 C ATOM 255 C CYS A 21 -8.360 -2.404 8.690 1.00 0.00 C ATOM 256 O CYS A 21 -9.375 -2.707 9.315 1.00 0.00 O ATOM 257 CB CYS A 21 -8.526 -0.229 7.463 1.00 0.00 C ATOM 258 SG CYS A 21 -8.191 -0.990 5.843 1.00 0.00 S ATOM 0 H CYS A 21 -6.066 -1.046 7.586 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.164 -0.466 9.570 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.604 -0.195 7.621 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -8.174 0.802 7.448 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.917 -1.219 5.726 1.00 0.00 H new ATOM 263 N GLN A 22 -7.626 -3.291 8.027 1.00 0.00 N ATOM 264 CA GLN A 22 -7.981 -4.704 7.995 1.00 0.00 C ATOM 265 C GLN A 22 -9.359 -4.905 7.373 1.00 0.00 C ATOM 266 O GLN A 22 -10.163 -5.695 7.865 1.00 0.00 O ATOM 267 CB GLN A 22 -7.955 -5.291 9.407 1.00 0.00 C ATOM 268 CG GLN A 22 -6.568 -5.708 9.867 1.00 0.00 C ATOM 269 CD GLN A 22 -6.544 -6.166 11.312 1.00 0.00 C ATOM 270 OE1 GLN A 22 -7.559 -6.113 12.008 1.00 0.00 O ATOM 271 NE2 GLN A 22 -5.384 -6.618 11.772 1.00 0.00 N ATOM 0 H GLN A 22 -6.782 -3.056 7.505 1.00 0.00 H new ATOM 0 HA GLN A 22 -7.246 -5.223 7.380 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.354 -4.555 10.105 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -8.616 -6.157 9.444 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.205 -6.514 9.229 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.882 -4.870 9.744 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -4.568 -6.644 11.160 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.308 -6.939 12.737 1.00 0.00 H new ATOM 280 N ASN A 23 -9.625 -4.183 6.290 1.00 0.00 N ATOM 281 CA ASN A 23 -10.907 -4.282 5.601 1.00 0.00 C ATOM 282 C ASN A 23 -10.706 -4.520 4.107 1.00 0.00 C ATOM 283 O ASN A 23 -11.402 -5.332 3.499 1.00 0.00 O ATOM 284 CB ASN A 23 -11.725 -3.008 5.819 1.00 0.00 C ATOM 285 CG ASN A 23 -13.215 -3.244 5.666 1.00 0.00 C ATOM 286 OD1 ASN A 23 -13.733 -3.311 4.550 1.00 0.00 O ATOM 287 ND2 ASN A 23 -13.914 -3.372 6.788 1.00 0.00 N ATOM 0 H ASN A 23 -8.970 -3.523 5.870 1.00 0.00 H new ATOM 0 HA ASN A 23 -11.450 -5.131 6.016 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.523 -2.616 6.816 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.405 -2.248 5.106 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -14.920 -3.533 6.746 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.444 -3.310 7.691 1.00 0.00 H new ATOM 294 N GLY A 24 -9.748 -3.808 3.523 1.00 0.00 N ATOM 295 CA GLY A 24 -9.471 -3.957 2.107 1.00 0.00 C ATOM 296 C GLY A 24 -8.214 -4.761 1.842 1.00 0.00 C ATOM 297 O GLY A 24 -7.392 -4.955 2.738 1.00 0.00 O ATOM 0 H GLY A 24 -9.158 -3.130 4.006 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.318 -4.444 1.624 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.369 -2.971 1.654 1.00 0.00 H new ATOM 301 N THR A 25 -8.063 -5.233 0.608 1.00 0.00 N ATOM 302 CA THR A 25 -6.899 -6.024 0.230 1.00 0.00 C ATOM 303 C THR A 25 -5.762 -5.131 -0.254 1.00 0.00 C ATOM 304 O THR A 25 -5.911 -4.391 -1.227 1.00 0.00 O ATOM 305 CB THR A 25 -7.245 -7.039 -0.876 1.00 0.00 C ATOM 306 OG1 THR A 25 -6.123 -7.891 -1.127 1.00 0.00 O ATOM 307 CG2 THR A 25 -7.644 -6.327 -2.159 1.00 0.00 C ATOM 0 H THR A 25 -8.733 -5.081 -0.146 1.00 0.00 H new ATOM 0 HA THR A 25 -6.580 -6.564 1.122 1.00 0.00 H new ATOM 0 HB THR A 25 -8.088 -7.640 -0.536 1.00 0.00 H new ATOM 0 HG1 THR A 25 -6.352 -8.534 -1.830 1.00 0.00 H new ATOM 0 HG21 THR A 25 -7.884 -7.065 -2.925 1.00 0.00 H new ATOM 0 HG22 THR A 25 -8.517 -5.702 -1.972 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.818 -5.704 -2.501 1.00 0.00 H new ATOM 315 N VAL A 26 -4.625 -5.206 0.430 1.00 0.00 N ATOM 316 CA VAL A 26 -3.462 -4.405 0.069 1.00 0.00 C ATOM 317 C VAL A 26 -2.954 -4.770 -1.322 1.00 0.00 C ATOM 318 O VAL A 26 -2.679 -5.934 -1.607 1.00 0.00 O ATOM 319 CB VAL A 26 -2.318 -4.588 1.084 1.00 0.00 C ATOM 320 CG1 VAL A 26 -2.646 -3.882 2.391 1.00 0.00 C ATOM 321 CG2 VAL A 26 -2.045 -6.065 1.321 1.00 0.00 C ATOM 0 H VAL A 26 -4.485 -5.813 1.237 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.781 -3.363 0.075 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.415 -4.138 0.671 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.827 -4.022 3.096 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.786 -2.817 2.204 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.561 -4.300 2.811 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.234 -6.174 2.041 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.943 -6.543 1.712 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.762 -6.538 0.381 1.00 0.00 H new ATOM 331 N ASN A 27 -2.832 -3.766 -2.183 1.00 0.00 N ATOM 332 CA ASN A 27 -2.357 -3.980 -3.546 1.00 0.00 C ATOM 333 C ASN A 27 -1.324 -2.927 -3.934 1.00 0.00 C ATOM 334 O ASN A 27 -1.334 -2.417 -5.054 1.00 0.00 O ATOM 335 CB ASN A 27 -3.530 -3.946 -4.528 1.00 0.00 C ATOM 336 CG ASN A 27 -3.154 -4.482 -5.895 1.00 0.00 C ATOM 337 OD1 ASN A 27 -2.583 -5.566 -6.014 1.00 0.00 O ATOM 338 ND2 ASN A 27 -3.474 -3.723 -6.936 1.00 0.00 N ATOM 0 H ASN A 27 -3.055 -2.796 -1.962 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.883 -4.961 -3.589 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.355 -4.533 -4.125 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.887 -2.921 -4.628 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.247 -4.032 -7.881 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.947 -2.831 -6.791 1.00 0.00 H new ATOM 345 N TRP A 28 -0.434 -2.608 -3.002 1.00 0.00 N ATOM 346 CA TRP A 28 0.607 -1.616 -3.247 1.00 0.00 C ATOM 347 C TRP A 28 1.856 -1.924 -2.427 1.00 0.00 C ATOM 348 O TRP A 28 1.778 -2.152 -1.220 1.00 0.00 O ATOM 349 CB TRP A 28 0.095 -0.215 -2.910 1.00 0.00 C ATOM 350 CG TRP A 28 -0.888 0.314 -3.910 1.00 0.00 C ATOM 351 CD1 TRP A 28 -2.235 0.085 -3.937 1.00 0.00 C ATOM 352 CD2 TRP A 28 -0.600 1.158 -5.031 1.00 0.00 C ATOM 353 NE1 TRP A 28 -2.801 0.737 -5.006 1.00 0.00 N ATOM 354 CE2 TRP A 28 -1.820 1.403 -5.692 1.00 0.00 C ATOM 355 CE3 TRP A 28 0.567 1.733 -5.537 1.00 0.00 C ATOM 356 CZ2 TRP A 28 -1.901 2.197 -6.833 1.00 0.00 C ATOM 357 CZ3 TRP A 28 0.486 2.520 -6.670 1.00 0.00 C ATOM 358 CH2 TRP A 28 -0.742 2.746 -7.308 1.00 0.00 C ATOM 0 H TRP A 28 -0.412 -3.021 -2.070 1.00 0.00 H new ATOM 0 HA TRP A 28 0.869 -1.655 -4.304 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.373 -0.234 -1.926 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.942 0.468 -2.847 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.775 -0.519 -3.223 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.791 0.727 -5.249 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.517 1.566 -5.051 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.846 2.373 -7.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.383 2.968 -7.071 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.773 3.366 -8.192 1.00 0.00 H new ATOM 369 N VAL A 29 3.007 -1.929 -3.091 1.00 0.00 N ATOM 370 CA VAL A 29 4.274 -2.208 -2.424 1.00 0.00 C ATOM 371 C VAL A 29 4.969 -0.918 -2.003 1.00 0.00 C ATOM 372 O VAL A 29 5.153 -0.007 -2.811 1.00 0.00 O ATOM 373 CB VAL A 29 5.221 -3.016 -3.331 1.00 0.00 C ATOM 374 CG1 VAL A 29 4.660 -4.407 -3.585 1.00 0.00 C ATOM 375 CG2 VAL A 29 5.456 -2.281 -4.642 1.00 0.00 C ATOM 0 H VAL A 29 3.089 -1.743 -4.091 1.00 0.00 H new ATOM 0 HA VAL A 29 4.041 -2.798 -1.538 1.00 0.00 H new ATOM 0 HB VAL A 29 6.179 -3.124 -2.823 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.343 -4.963 -4.228 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.546 -4.932 -2.637 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.689 -4.324 -4.073 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.127 -2.865 -5.271 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.505 -2.142 -5.157 1.00 0.00 H new ATOM 0 HG23 VAL A 29 5.904 -1.308 -4.439 1.00 0.00 H new ATOM 385 N LEU A 30 5.353 -0.848 -0.733 1.00 0.00 N ATOM 386 CA LEU A 30 6.029 0.332 -0.204 1.00 0.00 C ATOM 387 C LEU A 30 7.535 0.241 -0.425 1.00 0.00 C ATOM 388 O LEU A 30 8.302 0.040 0.518 1.00 0.00 O ATOM 389 CB LEU A 30 5.730 0.488 1.289 1.00 0.00 C ATOM 390 CG LEU A 30 4.253 0.587 1.671 1.00 0.00 C ATOM 391 CD1 LEU A 30 4.098 0.688 3.180 1.00 0.00 C ATOM 392 CD2 LEU A 30 3.605 1.782 0.986 1.00 0.00 C ATOM 0 H LEU A 30 5.208 -1.593 -0.051 1.00 0.00 H new ATOM 0 HA LEU A 30 5.654 1.206 -0.737 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.165 -0.361 1.817 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.239 1.382 1.649 1.00 0.00 H new ATOM 0 HG LEU A 30 3.748 -0.318 1.334 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.040 0.758 3.433 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.526 -0.198 3.650 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.617 1.576 3.540 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.554 1.838 1.269 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.112 2.697 1.293 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.684 1.669 -0.095 1.00 0.00 H new ATOM 404 N LEU A 31 7.954 0.393 -1.677 1.00 0.00 N ATOM 405 CA LEU A 31 9.369 0.331 -2.023 1.00 0.00 C ATOM 406 C LEU A 31 10.171 1.350 -1.221 1.00 0.00 C ATOM 407 O LEU A 31 9.643 2.355 -0.743 1.00 0.00 O ATOM 408 CB LEU A 31 9.560 0.578 -3.521 1.00 0.00 C ATOM 409 CG LEU A 31 9.205 -0.588 -4.444 1.00 0.00 C ATOM 410 CD1 LEU A 31 8.816 -0.077 -5.823 1.00 0.00 C ATOM 411 CD2 LEU A 31 10.370 -1.561 -4.544 1.00 0.00 C ATOM 0 H LEU A 31 7.333 0.560 -2.469 1.00 0.00 H new ATOM 0 HA LEU A 31 9.734 -0.666 -1.777 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.955 1.439 -3.807 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.602 0.848 -3.694 1.00 0.00 H new ATOM 0 HG LEU A 31 8.351 -1.116 -4.020 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.567 -0.921 -6.467 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.952 0.581 -5.737 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.651 0.475 -6.255 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.100 -2.385 -5.205 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.242 -1.045 -4.945 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.604 -1.952 -3.554 1.00 0.00 H new ATOM 423 N PRO A 32 11.479 1.091 -1.072 1.00 0.00 N ATOM 424 CA PRO A 32 12.118 -0.101 -1.636 1.00 0.00 C ATOM 425 C PRO A 32 11.683 -1.381 -0.932 1.00 0.00 C ATOM 426 O PRO A 32 11.358 -2.378 -1.577 1.00 0.00 O ATOM 427 CB PRO A 32 13.610 0.154 -1.407 1.00 0.00 C ATOM 428 CG PRO A 32 13.661 1.078 -0.240 1.00 0.00 C ATOM 429 CD PRO A 32 12.433 1.940 -0.340 1.00 0.00 C ATOM 0 HA PRO A 32 11.852 -0.248 -2.683 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.143 -0.774 -1.201 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.075 0.600 -2.286 1.00 0.00 H new ATOM 0 HG2 PRO A 32 13.672 0.522 0.698 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.566 1.685 -0.262 1.00 0.00 H new ATOM 0 HD2 PRO A 32 12.054 2.214 0.644 1.00 0.00 H new ATOM 0 HD3 PRO A 32 12.636 2.868 -0.874 1.00 0.00 H new ATOM 437 N CYS A 33 11.677 -1.348 0.397 1.00 0.00 N ATOM 438 CA CYS A 33 11.282 -2.505 1.190 1.00 0.00 C ATOM 439 C CYS A 33 10.295 -3.379 0.422 1.00 0.00 C ATOM 440 O CYS A 33 10.395 -4.607 0.436 1.00 0.00 O ATOM 441 CB CYS A 33 10.659 -2.054 2.513 1.00 0.00 C ATOM 442 SG CYS A 33 8.847 -1.868 2.455 1.00 0.00 S ATOM 0 H CYS A 33 11.942 -0.531 0.947 1.00 0.00 H new ATOM 0 HA CYS A 33 12.175 -3.094 1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.915 -2.776 3.288 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.102 -1.102 2.806 1.00 0.00 H new ATOM 0 HG CYS A 33 8.529 -0.995 1.545 1.00 0.00 H new ATOM 447 N ARG A 34 9.343 -2.739 -0.248 1.00 0.00 N ATOM 448 CA ARG A 34 8.338 -3.457 -1.021 1.00 0.00 C ATOM 449 C ARG A 34 7.380 -4.210 -0.102 1.00 0.00 C ATOM 450 O ARG A 34 7.177 -5.416 -0.252 1.00 0.00 O ATOM 451 CB ARG A 34 9.009 -4.435 -1.987 1.00 0.00 C ATOM 452 CG ARG A 34 8.144 -4.803 -3.181 1.00 0.00 C ATOM 453 CD ARG A 34 8.921 -5.621 -4.201 1.00 0.00 C ATOM 454 NE ARG A 34 8.039 -6.275 -5.164 1.00 0.00 N ATOM 455 CZ ARG A 34 8.362 -7.383 -5.822 1.00 0.00 C ATOM 456 NH1 ARG A 34 9.542 -7.957 -5.623 1.00 0.00 N ATOM 457 NH2 ARG A 34 7.506 -7.919 -6.683 1.00 0.00 N ATOM 0 H ARG A 34 9.247 -1.724 -0.271 1.00 0.00 H new ATOM 0 HA ARG A 34 7.766 -2.726 -1.593 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.940 -3.997 -2.345 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.272 -5.344 -1.446 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.277 -5.370 -2.842 1.00 0.00 H new ATOM 0 HG3 ARG A 34 7.767 -3.895 -3.652 1.00 0.00 H new ATOM 0 HD2 ARG A 34 9.618 -4.972 -4.731 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.516 -6.374 -3.684 1.00 0.00 H new ATOM 0 HE ARG A 34 7.125 -5.858 -5.341 1.00 0.00 H new ATOM 0 HH11 ARG A 34 10.204 -7.548 -4.963 1.00 0.00 H new ATOM 0 HH12 ARG A 34 9.787 -8.808 -6.130 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.599 -7.480 -6.840 1.00 0.00 H new ATOM 0 HH22 ARG A 34 7.755 -8.770 -7.187 1.00 0.00 H new ATOM 471 N HIS A 35 6.795 -3.492 0.852 1.00 0.00 N ATOM 472 CA HIS A 35 5.859 -4.092 1.795 1.00 0.00 C ATOM 473 C HIS A 35 4.424 -3.691 1.467 1.00 0.00 C ATOM 474 O HIS A 35 4.104 -2.506 1.378 1.00 0.00 O ATOM 475 CB HIS A 35 6.203 -3.671 3.224 1.00 0.00 C ATOM 476 CG HIS A 35 7.406 -4.370 3.781 1.00 0.00 C ATOM 477 ND1 HIS A 35 8.062 -3.948 4.918 1.00 0.00 N ATOM 478 CD2 HIS A 35 8.069 -5.470 3.352 1.00 0.00 C ATOM 479 CE1 HIS A 35 9.079 -4.756 5.163 1.00 0.00 C ATOM 480 NE2 HIS A 35 9.104 -5.688 4.227 1.00 0.00 N ATOM 0 H HIS A 35 6.953 -2.494 0.992 1.00 0.00 H new ATOM 0 HA HIS A 35 5.943 -5.176 1.712 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.376 -2.595 3.245 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.347 -3.869 3.869 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.803 -3.139 5.482 1.00 0.00 H new ATOM 0 HD2 HIS A 35 7.828 -6.065 2.483 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.771 -4.669 5.987 1.00 0.00 H new ATOM 488 N THR A 36 3.563 -4.688 1.286 1.00 0.00 N ATOM 489 CA THR A 36 2.163 -4.440 0.966 1.00 0.00 C ATOM 490 C THR A 36 1.296 -4.482 2.218 1.00 0.00 C ATOM 491 O THR A 36 0.660 -5.496 2.510 1.00 0.00 O ATOM 492 CB THR A 36 1.628 -5.467 -0.051 1.00 0.00 C ATOM 493 OG1 THR A 36 1.879 -6.797 0.420 1.00 0.00 O ATOM 494 CG2 THR A 36 2.282 -5.274 -1.411 1.00 0.00 C ATOM 0 H THR A 36 3.811 -5.675 1.356 1.00 0.00 H new ATOM 0 HA THR A 36 2.112 -3.444 0.526 1.00 0.00 H new ATOM 0 HB THR A 36 0.554 -5.315 -0.158 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.473 -6.913 1.304 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.888 -6.010 -2.112 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.066 -4.271 -1.779 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.360 -5.402 -1.318 1.00 0.00 H new ATOM 502 N CYS A 37 1.275 -3.377 2.955 1.00 0.00 N ATOM 503 CA CYS A 37 0.485 -3.289 4.178 1.00 0.00 C ATOM 504 C CYS A 37 -0.327 -1.997 4.208 1.00 0.00 C ATOM 505 O CYS A 37 -0.507 -1.390 5.265 1.00 0.00 O ATOM 506 CB CYS A 37 1.395 -3.363 5.405 1.00 0.00 C ATOM 507 SG CYS A 37 1.913 -5.040 5.838 1.00 0.00 S ATOM 0 H CYS A 37 1.796 -2.530 2.727 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.206 -4.132 4.197 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.282 -2.756 5.224 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.876 -2.923 6.256 1.00 0.00 H new ATOM 0 HG CYS A 37 1.671 -5.840 4.842 1.00 0.00 H new ATOM 513 N LEU A 38 -0.812 -1.582 3.044 1.00 0.00 N ATOM 514 CA LEU A 38 -1.603 -0.362 2.936 1.00 0.00 C ATOM 515 C LEU A 38 -2.510 -0.405 1.710 1.00 0.00 C ATOM 516 O LEU A 38 -2.040 -0.324 0.574 1.00 0.00 O ATOM 517 CB LEU A 38 -0.686 0.860 2.862 1.00 0.00 C ATOM 518 CG LEU A 38 0.076 1.206 4.143 1.00 0.00 C ATOM 519 CD1 LEU A 38 0.997 2.394 3.912 1.00 0.00 C ATOM 520 CD2 LEU A 38 -0.896 1.495 5.279 1.00 0.00 C ATOM 0 H LEU A 38 -0.671 -2.073 2.161 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.229 -0.287 3.825 1.00 0.00 H new ATOM 0 HB2 LEU A 38 0.039 0.698 2.064 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.287 1.723 2.576 1.00 0.00 H new ATOM 0 HG LEU A 38 0.687 0.348 4.423 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.530 2.625 4.834 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.715 2.151 3.129 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.407 3.258 3.608 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.337 1.739 6.183 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.533 2.337 5.008 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.514 0.616 5.461 1.00 0.00 H new ATOM 532 N CYS A 39 -3.811 -0.533 1.947 1.00 0.00 N ATOM 533 CA CYS A 39 -4.784 -0.587 0.862 1.00 0.00 C ATOM 534 C CYS A 39 -4.534 0.530 -0.148 1.00 0.00 C ATOM 535 O CYS A 39 -3.775 1.462 0.116 1.00 0.00 O ATOM 536 CB CYS A 39 -6.205 -0.476 1.418 1.00 0.00 C ATOM 537 SG CYS A 39 -6.578 -1.667 2.746 1.00 0.00 S ATOM 0 H CYS A 39 -4.216 -0.601 2.881 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.673 -1.545 0.354 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.358 0.534 1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.915 -0.622 0.604 1.00 0.00 H new ATOM 0 HG CYS A 39 -7.191 -1.057 3.717 1.00 0.00 H new ATOM 542 N ASP A 40 -5.178 0.428 -1.306 1.00 0.00 N ATOM 543 CA ASP A 40 -5.028 1.428 -2.355 1.00 0.00 C ATOM 544 C ASP A 40 -5.145 2.838 -1.784 1.00 0.00 C ATOM 545 O ASP A 40 -4.690 3.805 -2.393 1.00 0.00 O ATOM 546 CB ASP A 40 -6.079 1.217 -3.446 1.00 0.00 C ATOM 547 CG ASP A 40 -7.489 1.182 -2.890 1.00 0.00 C ATOM 548 OD1 ASP A 40 -7.987 2.246 -2.466 1.00 0.00 O ATOM 549 OD2 ASP A 40 -8.096 0.089 -2.879 1.00 0.00 O ATOM 0 H ASP A 40 -5.809 -0.338 -1.541 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.036 1.314 -2.791 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -6.001 2.018 -4.182 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.874 0.283 -3.969 1.00 0.00 H new ATOM 554 N GLY A 41 -5.760 2.946 -0.610 1.00 0.00 N ATOM 555 CA GLY A 41 -5.928 4.240 0.023 1.00 0.00 C ATOM 556 C GLY A 41 -4.976 4.445 1.185 1.00 0.00 C ATOM 557 O GLY A 41 -4.321 5.484 1.285 1.00 0.00 O ATOM 0 H GLY A 41 -6.145 2.160 -0.086 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.769 5.026 -0.716 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.954 4.338 0.377 1.00 0.00 H new ATOM 561 N CYS A 42 -4.897 3.454 2.065 1.00 0.00 N ATOM 562 CA CYS A 42 -4.020 3.530 3.227 1.00 0.00 C ATOM 563 C CYS A 42 -2.572 3.760 2.802 1.00 0.00 C ATOM 564 O CYS A 42 -1.728 4.141 3.612 1.00 0.00 O ATOM 565 CB CYS A 42 -4.121 2.248 4.054 1.00 0.00 C ATOM 566 SG CYS A 42 -5.825 1.793 4.515 1.00 0.00 S ATOM 0 H CYS A 42 -5.430 2.587 1.996 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.341 4.374 3.837 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.677 1.428 3.489 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.530 2.366 4.962 1.00 0.00 H new ATOM 0 HG CYS A 42 -6.137 0.659 3.960 1.00 0.00 H new ATOM 571 N VAL A 43 -2.293 3.527 1.523 1.00 0.00 N ATOM 572 CA VAL A 43 -0.949 3.710 0.988 1.00 0.00 C ATOM 573 C VAL A 43 -0.500 5.162 1.115 1.00 0.00 C ATOM 574 O VAL A 43 0.667 5.441 1.386 1.00 0.00 O ATOM 575 CB VAL A 43 -0.872 3.288 -0.491 1.00 0.00 C ATOM 576 CG1 VAL A 43 -1.865 4.080 -1.326 1.00 0.00 C ATOM 577 CG2 VAL A 43 0.543 3.464 -1.022 1.00 0.00 C ATOM 0 H VAL A 43 -2.980 3.211 0.838 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.285 3.075 1.575 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.135 2.233 -0.563 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.795 3.767 -2.368 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.875 3.898 -0.959 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.638 5.143 -1.250 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.579 3.161 -2.068 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.836 4.510 -0.937 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.229 2.847 -0.442 1.00 0.00 H new ATOM 587 N LYS A 44 -1.436 6.085 0.917 1.00 0.00 N ATOM 588 CA LYS A 44 -1.139 7.509 1.010 1.00 0.00 C ATOM 589 C LYS A 44 -1.297 8.004 2.444 1.00 0.00 C ATOM 590 O LYS A 44 -0.807 9.077 2.797 1.00 0.00 O ATOM 591 CB LYS A 44 -2.058 8.304 0.080 1.00 0.00 C ATOM 592 CG LYS A 44 -3.450 8.528 0.645 1.00 0.00 C ATOM 593 CD LYS A 44 -4.196 9.605 -0.123 1.00 0.00 C ATOM 594 CE LYS A 44 -5.695 9.531 0.127 1.00 0.00 C ATOM 595 NZ LYS A 44 -6.351 8.509 -0.735 1.00 0.00 N ATOM 0 H LYS A 44 -2.407 5.871 0.691 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.104 7.660 0.704 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -1.600 9.271 -0.130 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.141 7.778 -0.871 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.014 7.596 0.607 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.376 8.813 1.694 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.825 10.587 0.172 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.998 9.496 -1.189 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.877 9.293 1.175 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.143 10.507 -0.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.371 8.489 -0.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.199 8.749 -1.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.941 7.574 -0.538 1.00 0.00 H new ATOM 609 N TYR A 45 -1.982 7.217 3.265 1.00 0.00 N ATOM 610 CA TYR A 45 -2.206 7.577 4.661 1.00 0.00 C ATOM 611 C TYR A 45 -0.882 7.691 5.412 1.00 0.00 C ATOM 612 O TYR A 45 -0.678 8.621 6.192 1.00 0.00 O ATOM 613 CB TYR A 45 -3.102 6.540 5.339 1.00 0.00 C ATOM 614 CG TYR A 45 -4.574 6.728 5.048 1.00 0.00 C ATOM 615 CD1 TYR A 45 -5.016 7.003 3.759 1.00 0.00 C ATOM 616 CD2 TYR A 45 -5.521 6.631 6.059 1.00 0.00 C ATOM 617 CE1 TYR A 45 -6.360 7.176 3.487 1.00 0.00 C ATOM 618 CE2 TYR A 45 -6.866 6.801 5.796 1.00 0.00 C ATOM 619 CZ TYR A 45 -7.282 7.074 4.509 1.00 0.00 C ATOM 620 OH TYR A 45 -8.620 7.246 4.244 1.00 0.00 O ATOM 0 H TYR A 45 -2.392 6.325 2.989 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.702 8.547 4.685 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.800 5.544 5.014 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -2.945 6.585 6.417 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.297 7.083 2.957 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.200 6.419 7.068 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -6.687 7.390 2.480 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.589 6.721 6.594 1.00 0.00 H new ATOM 0 HH TYR A 45 -9.134 7.141 5.072 1.00 0.00 H new ATOM 630 N PHE A 46 0.012 6.739 5.169 1.00 0.00 N ATOM 631 CA PHE A 46 1.315 6.732 5.823 1.00 0.00 C ATOM 632 C PHE A 46 2.440 6.805 4.793 1.00 0.00 C ATOM 633 O PHE A 46 2.857 5.787 4.241 1.00 0.00 O ATOM 634 CB PHE A 46 1.474 5.473 6.679 1.00 0.00 C ATOM 635 CG PHE A 46 0.220 5.082 7.407 1.00 0.00 C ATOM 636 CD1 PHE A 46 -0.772 4.356 6.765 1.00 0.00 C ATOM 637 CD2 PHE A 46 0.032 5.440 8.732 1.00 0.00 C ATOM 638 CE1 PHE A 46 -1.927 3.996 7.433 1.00 0.00 C ATOM 639 CE2 PHE A 46 -1.121 5.081 9.404 1.00 0.00 C ATOM 640 CZ PHE A 46 -2.101 4.358 8.755 1.00 0.00 C ATOM 0 H PHE A 46 -0.142 5.963 4.525 1.00 0.00 H new ATOM 0 HA PHE A 46 1.376 7.610 6.466 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.787 4.647 6.041 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.271 5.635 7.405 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.641 4.069 5.732 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.795 6.006 9.246 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.693 3.432 6.922 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.255 5.366 10.437 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.002 4.076 9.279 1.00 0.00 H new ATOM 650 N GLN A 47 2.924 8.016 4.541 1.00 0.00 N ATOM 651 CA GLN A 47 4.000 8.223 3.577 1.00 0.00 C ATOM 652 C GLN A 47 5.110 7.196 3.772 1.00 0.00 C ATOM 653 O GLN A 47 5.882 6.921 2.854 1.00 0.00 O ATOM 654 CB GLN A 47 4.567 9.638 3.710 1.00 0.00 C ATOM 655 CG GLN A 47 5.520 10.018 2.588 1.00 0.00 C ATOM 656 CD GLN A 47 4.796 10.440 1.325 1.00 0.00 C ATOM 657 OE1 GLN A 47 4.430 9.604 0.497 1.00 0.00 O ATOM 658 NE2 GLN A 47 4.586 11.741 1.169 1.00 0.00 N ATOM 0 H GLN A 47 2.589 8.869 4.990 1.00 0.00 H new ATOM 0 HA GLN A 47 3.587 8.098 2.576 1.00 0.00 H new ATOM 0 HB2 GLN A 47 3.742 10.351 3.732 1.00 0.00 H new ATOM 0 HB3 GLN A 47 5.088 9.724 4.663 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.163 10.832 2.923 1.00 0.00 H new ATOM 0 HG3 GLN A 47 6.168 9.171 2.365 1.00 0.00 H new ATOM 0 HE21 GLN A 47 4.906 12.398 1.880 1.00 0.00 H new ATOM 0 HE22 GLN A 47 4.104 12.084 0.338 1.00 0.00 H new ATOM 667 N GLN A 48 5.185 6.634 4.974 1.00 0.00 N ATOM 668 CA GLN A 48 6.202 5.637 5.289 1.00 0.00 C ATOM 669 C GLN A 48 5.572 4.267 5.511 1.00 0.00 C ATOM 670 O GLN A 48 4.349 4.132 5.539 1.00 0.00 O ATOM 671 CB GLN A 48 6.990 6.058 6.531 1.00 0.00 C ATOM 672 CG GLN A 48 8.207 6.914 6.219 1.00 0.00 C ATOM 673 CD GLN A 48 8.888 7.437 7.468 1.00 0.00 C ATOM 674 OE1 GLN A 48 9.078 8.643 7.627 1.00 0.00 O ATOM 675 NE2 GLN A 48 9.262 6.529 8.363 1.00 0.00 N ATOM 0 H GLN A 48 4.554 6.852 5.745 1.00 0.00 H new ATOM 0 HA GLN A 48 6.883 5.569 4.441 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.330 6.610 7.200 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.312 5.165 7.067 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.920 6.328 5.639 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.905 7.755 5.595 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.085 5.539 8.190 1.00 0.00 H new ATOM 0 HE22 GLN A 48 9.726 6.821 9.223 1.00 0.00 H new ATOM 684 N CYS A 49 6.416 3.252 5.670 1.00 0.00 N ATOM 685 CA CYS A 49 5.942 1.891 5.890 1.00 0.00 C ATOM 686 C CYS A 49 5.599 1.665 7.360 1.00 0.00 C ATOM 687 O CYS A 49 6.433 1.834 8.251 1.00 0.00 O ATOM 688 CB CYS A 49 7.001 0.882 5.441 1.00 0.00 C ATOM 689 SG CYS A 49 6.418 -0.844 5.415 1.00 0.00 S ATOM 0 H CYS A 49 7.431 3.347 5.650 1.00 0.00 H new ATOM 0 HA CYS A 49 5.038 1.747 5.298 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.346 1.153 4.443 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.861 0.954 6.106 1.00 0.00 H new ATOM 0 HG CYS A 49 5.319 -0.941 6.102 1.00 0.00 H new ATOM 694 N PRO A 50 4.344 1.273 7.622 1.00 0.00 N ATOM 695 CA PRO A 50 3.862 1.014 8.981 1.00 0.00 C ATOM 696 C PRO A 50 4.483 -0.240 9.588 1.00 0.00 C ATOM 697 O PRO A 50 4.092 -0.676 10.671 1.00 0.00 O ATOM 698 CB PRO A 50 2.354 0.826 8.794 1.00 0.00 C ATOM 699 CG PRO A 50 2.202 0.373 7.383 1.00 0.00 C ATOM 700 CD PRO A 50 3.298 1.052 6.609 1.00 0.00 C ATOM 0 HA PRO A 50 4.123 1.821 9.666 1.00 0.00 H new ATOM 0 HB2 PRO A 50 1.957 0.088 9.492 1.00 0.00 H new ATOM 0 HB3 PRO A 50 1.814 1.756 8.972 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.287 -0.711 7.310 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.222 0.643 6.990 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.657 0.429 5.790 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.958 1.990 6.171 1.00 0.00 H new ATOM 708 N MET A 51 5.454 -0.813 8.885 1.00 0.00 N ATOM 709 CA MET A 51 6.130 -2.016 9.355 1.00 0.00 C ATOM 710 C MET A 51 7.606 -1.740 9.624 1.00 0.00 C ATOM 711 O MET A 51 8.076 -1.870 10.755 1.00 0.00 O ATOM 712 CB MET A 51 5.989 -3.141 8.329 1.00 0.00 C ATOM 713 CG MET A 51 4.726 -3.968 8.504 1.00 0.00 C ATOM 714 SD MET A 51 4.923 -5.668 7.931 1.00 0.00 S ATOM 715 CE MET A 51 5.315 -5.400 6.204 1.00 0.00 C ATOM 0 H MET A 51 5.790 -0.464 7.988 1.00 0.00 H new ATOM 0 HA MET A 51 5.660 -2.325 10.289 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.996 -2.711 7.327 1.00 0.00 H new ATOM 0 HB3 MET A 51 6.856 -3.798 8.400 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.443 -3.974 9.557 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.909 -3.497 7.957 1.00 0.00 H new ATOM 0 HE1 MET A 51 4.662 -6.013 5.583 1.00 0.00 H new ATOM 0 HE2 MET A 51 5.168 -4.349 5.957 1.00 0.00 H new ATOM 0 HE3 MET A 51 6.354 -5.675 6.020 1.00 0.00 H new ATOM 725 N CYS A 52 8.332 -1.357 8.579 1.00 0.00 N ATOM 726 CA CYS A 52 9.754 -1.063 8.702 1.00 0.00 C ATOM 727 C CYS A 52 9.988 0.438 8.851 1.00 0.00 C ATOM 728 O CYS A 52 11.040 0.867 9.327 1.00 0.00 O ATOM 729 CB CYS A 52 10.512 -1.589 7.482 1.00 0.00 C ATOM 730 SG CYS A 52 9.945 -0.893 5.896 1.00 0.00 S ATOM 0 H CYS A 52 7.958 -1.243 7.637 1.00 0.00 H new ATOM 0 HA CYS A 52 10.127 -1.562 9.596 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.573 -1.369 7.604 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.413 -2.674 7.446 1.00 0.00 H new ATOM 0 HG CYS A 52 8.656 -1.030 5.798 1.00 0.00 H new ATOM 735 N ARG A 53 9.002 1.228 8.443 1.00 0.00 N ATOM 736 CA ARG A 53 9.100 2.680 8.531 1.00 0.00 C ATOM 737 C ARG A 53 10.239 3.201 7.659 1.00 0.00 C ATOM 738 O ARG A 53 11.090 3.960 8.122 1.00 0.00 O ATOM 739 CB ARG A 53 9.316 3.111 9.983 1.00 0.00 C ATOM 740 CG ARG A 53 8.184 2.708 10.913 1.00 0.00 C ATOM 741 CD ARG A 53 6.952 3.573 10.698 1.00 0.00 C ATOM 742 NE ARG A 53 7.038 4.838 11.423 1.00 0.00 N ATOM 743 CZ ARG A 53 5.981 5.579 11.737 1.00 0.00 C ATOM 744 NH1 ARG A 53 4.764 5.183 11.392 1.00 0.00 N ATOM 745 NH2 ARG A 53 6.141 6.718 12.398 1.00 0.00 N ATOM 0 H ARG A 53 8.125 0.888 8.048 1.00 0.00 H new ATOM 0 HA ARG A 53 8.164 3.105 8.169 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.247 2.676 10.348 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.435 4.194 10.018 1.00 0.00 H new ATOM 0 HG2 ARG A 53 7.929 1.662 10.745 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.514 2.794 11.948 1.00 0.00 H new ATOM 0 HD2 ARG A 53 6.831 3.773 9.633 1.00 0.00 H new ATOM 0 HD3 ARG A 53 6.066 3.028 11.023 1.00 0.00 H new ATOM 0 HE ARG A 53 7.960 5.171 11.704 1.00 0.00 H new ATOM 0 HH11 ARG A 53 4.637 4.307 10.884 1.00 0.00 H new ATOM 0 HH12 ARG A 53 3.954 5.754 11.634 1.00 0.00 H new ATOM 0 HH21 ARG A 53 7.076 7.025 12.665 1.00 0.00 H new ATOM 0 HH22 ARG A 53 5.329 7.286 12.639 1.00 0.00 H new ATOM 759 N GLN A 54 10.248 2.788 6.396 1.00 0.00 N ATOM 760 CA GLN A 54 11.283 3.213 5.462 1.00 0.00 C ATOM 761 C GLN A 54 10.722 4.198 4.440 1.00 0.00 C ATOM 762 O GLN A 54 9.796 3.877 3.695 1.00 0.00 O ATOM 763 CB GLN A 54 11.879 2.001 4.743 1.00 0.00 C ATOM 764 CG GLN A 54 13.325 2.198 4.313 1.00 0.00 C ATOM 765 CD GLN A 54 14.050 0.887 4.085 1.00 0.00 C ATOM 766 OE1 GLN A 54 13.841 0.218 3.074 1.00 0.00 O ATOM 767 NE2 GLN A 54 14.909 0.515 5.026 1.00 0.00 N ATOM 0 H GLN A 54 9.551 2.160 5.996 1.00 0.00 H new ATOM 0 HA GLN A 54 12.067 3.713 6.030 1.00 0.00 H new ATOM 0 HB2 GLN A 54 11.819 1.134 5.400 1.00 0.00 H new ATOM 0 HB3 GLN A 54 11.275 1.777 3.864 1.00 0.00 H new ATOM 0 HG2 GLN A 54 13.350 2.787 3.396 1.00 0.00 H new ATOM 0 HG3 GLN A 54 13.852 2.772 5.075 1.00 0.00 H new ATOM 0 HE21 GLN A 54 15.050 1.102 5.848 1.00 0.00 H new ATOM 0 HE22 GLN A 54 15.428 -0.358 4.927 1.00 0.00 H new ATOM 776 N PHE A 55 11.291 5.399 4.411 1.00 0.00 N ATOM 777 CA PHE A 55 10.847 6.433 3.482 1.00 0.00 C ATOM 778 C PHE A 55 10.412 5.819 2.155 1.00 0.00 C ATOM 779 O PHE A 55 11.231 5.291 1.403 1.00 0.00 O ATOM 780 CB PHE A 55 11.966 7.449 3.246 1.00 0.00 C ATOM 781 CG PHE A 55 11.782 8.261 1.996 1.00 0.00 C ATOM 782 CD1 PHE A 55 10.906 9.335 1.975 1.00 0.00 C ATOM 783 CD2 PHE A 55 12.487 7.954 0.843 1.00 0.00 C ATOM 784 CE1 PHE A 55 10.734 10.084 0.826 1.00 0.00 C ATOM 785 CE2 PHE A 55 12.320 8.699 -0.308 1.00 0.00 C ATOM 786 CZ PHE A 55 11.443 9.767 -0.317 1.00 0.00 C ATOM 0 H PHE A 55 12.060 5.680 5.019 1.00 0.00 H new ATOM 0 HA PHE A 55 9.991 6.943 3.924 1.00 0.00 H new ATOM 0 HB2 PHE A 55 12.022 8.121 4.102 1.00 0.00 H new ATOM 0 HB3 PHE A 55 12.919 6.922 3.191 1.00 0.00 H new ATOM 0 HD1 PHE A 55 10.352 9.589 2.866 1.00 0.00 H new ATOM 0 HD2 PHE A 55 13.176 7.122 0.845 1.00 0.00 H new ATOM 0 HE1 PHE A 55 10.046 10.916 0.822 1.00 0.00 H new ATOM 0 HE2 PHE A 55 12.874 8.447 -1.200 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.312 10.352 -1.215 1.00 0.00 H new ATOM 796 N VAL A 56 9.114 5.893 1.874 1.00 0.00 N ATOM 797 CA VAL A 56 8.569 5.347 0.637 1.00 0.00 C ATOM 798 C VAL A 56 8.934 6.220 -0.558 1.00 0.00 C ATOM 799 O VAL A 56 8.307 7.249 -0.802 1.00 0.00 O ATOM 800 CB VAL A 56 7.036 5.213 0.711 1.00 0.00 C ATOM 801 CG1 VAL A 56 6.477 4.727 -0.617 1.00 0.00 C ATOM 802 CG2 VAL A 56 6.637 4.278 1.842 1.00 0.00 C ATOM 0 H VAL A 56 8.422 6.325 2.486 1.00 0.00 H new ATOM 0 HA VAL A 56 9.008 4.358 0.508 1.00 0.00 H new ATOM 0 HB VAL A 56 6.613 6.196 0.917 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.393 4.639 -0.545 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.732 5.440 -1.402 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.905 3.754 -0.858 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.551 4.195 1.880 1.00 0.00 H new ATOM 0 HG22 VAL A 56 7.070 3.293 1.670 1.00 0.00 H new ATOM 0 HG23 VAL A 56 7.003 4.675 2.789 1.00 0.00 H new ATOM 812 N GLN A 57 9.955 5.800 -1.301 1.00 0.00 N ATOM 813 CA GLN A 57 10.404 6.544 -2.471 1.00 0.00 C ATOM 814 C GLN A 57 9.481 6.298 -3.659 1.00 0.00 C ATOM 815 O GLN A 57 9.251 7.193 -4.473 1.00 0.00 O ATOM 816 CB GLN A 57 11.837 6.149 -2.833 1.00 0.00 C ATOM 817 CG GLN A 57 11.942 4.794 -3.512 1.00 0.00 C ATOM 818 CD GLN A 57 13.258 4.098 -3.228 1.00 0.00 C ATOM 819 OE1 GLN A 57 13.297 2.890 -2.993 1.00 0.00 O ATOM 820 NE2 GLN A 57 14.346 4.858 -3.248 1.00 0.00 N ATOM 0 H GLN A 57 10.485 4.949 -1.113 1.00 0.00 H new ATOM 0 HA GLN A 57 10.378 7.606 -2.228 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.259 6.909 -3.490 1.00 0.00 H new ATOM 0 HB3 GLN A 57 12.442 6.140 -1.927 1.00 0.00 H new ATOM 0 HG2 GLN A 57 11.121 4.160 -3.178 1.00 0.00 H new ATOM 0 HG3 GLN A 57 11.828 4.922 -4.588 1.00 0.00 H new ATOM 0 HE21 GLN A 57 14.268 5.855 -3.447 1.00 0.00 H new ATOM 0 HE22 GLN A 57 15.260 4.445 -3.064 1.00 0.00 H new ATOM 829 N GLU A 58 8.955 5.081 -3.753 1.00 0.00 N ATOM 830 CA GLU A 58 8.058 4.718 -4.844 1.00 0.00 C ATOM 831 C GLU A 58 7.093 3.618 -4.413 1.00 0.00 C ATOM 832 O GLU A 58 7.377 2.856 -3.488 1.00 0.00 O ATOM 833 CB GLU A 58 8.861 4.258 -6.062 1.00 0.00 C ATOM 834 CG GLU A 58 9.887 3.183 -5.745 1.00 0.00 C ATOM 835 CD GLU A 58 10.803 2.887 -6.916 1.00 0.00 C ATOM 836 OE1 GLU A 58 10.326 2.932 -8.070 1.00 0.00 O ATOM 837 OE2 GLU A 58 11.997 2.610 -6.680 1.00 0.00 O ATOM 0 H GLU A 58 9.134 4.330 -3.087 1.00 0.00 H new ATOM 0 HA GLU A 58 7.478 5.601 -5.112 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.173 3.880 -6.818 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.371 5.118 -6.496 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.486 3.499 -4.891 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.371 2.269 -5.452 1.00 0.00 H new ATOM 844 N SER A 59 5.950 3.544 -5.087 1.00 0.00 N ATOM 845 CA SER A 59 4.940 2.540 -4.771 1.00 0.00 C ATOM 846 C SER A 59 4.153 2.150 -6.018 1.00 0.00 C ATOM 847 O SER A 59 3.584 3.004 -6.699 1.00 0.00 O ATOM 848 CB SER A 59 3.987 3.066 -3.696 1.00 0.00 C ATOM 849 OG SER A 59 4.636 3.157 -2.439 1.00 0.00 O ATOM 0 H SER A 59 5.700 4.167 -5.855 1.00 0.00 H new ATOM 0 HA SER A 59 5.450 1.654 -4.393 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.612 4.047 -3.987 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.124 2.405 -3.616 1.00 0.00 H new ATOM 0 HG SER A 59 5.584 2.934 -2.544 1.00 0.00 H new ATOM 855 N PHE A 60 4.125 0.855 -6.311 1.00 0.00 N ATOM 856 CA PHE A 60 3.409 0.350 -7.477 1.00 0.00 C ATOM 857 C PHE A 60 2.482 -0.799 -7.091 1.00 0.00 C ATOM 858 O PHE A 60 2.751 -1.537 -6.143 1.00 0.00 O ATOM 859 CB PHE A 60 4.397 -0.116 -8.548 1.00 0.00 C ATOM 860 CG PHE A 60 5.090 -1.403 -8.205 1.00 0.00 C ATOM 861 CD1 PHE A 60 4.385 -2.595 -8.167 1.00 0.00 C ATOM 862 CD2 PHE A 60 6.446 -1.422 -7.920 1.00 0.00 C ATOM 863 CE1 PHE A 60 5.021 -3.781 -7.851 1.00 0.00 C ATOM 864 CE2 PHE A 60 7.086 -2.605 -7.603 1.00 0.00 C ATOM 865 CZ PHE A 60 6.373 -3.786 -7.570 1.00 0.00 C ATOM 0 H PHE A 60 4.590 0.135 -5.757 1.00 0.00 H new ATOM 0 HA PHE A 60 2.804 1.163 -7.880 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.866 -0.239 -9.492 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.146 0.661 -8.703 1.00 0.00 H new ATOM 0 HD1 PHE A 60 3.328 -2.598 -8.387 1.00 0.00 H new ATOM 0 HD2 PHE A 60 7.009 -0.501 -7.946 1.00 0.00 H new ATOM 0 HE1 PHE A 60 4.460 -4.704 -7.824 1.00 0.00 H new ATOM 0 HE2 PHE A 60 8.143 -2.605 -7.381 1.00 0.00 H new ATOM 0 HZ PHE A 60 6.871 -4.712 -7.325 1.00 0.00 H new ATOM 875 N ALA A 61 1.388 -0.944 -7.832 1.00 0.00 N ATOM 876 CA ALA A 61 0.422 -2.003 -7.568 1.00 0.00 C ATOM 877 C ALA A 61 0.926 -3.347 -8.081 1.00 0.00 C ATOM 878 O ALA A 61 1.274 -3.484 -9.255 1.00 0.00 O ATOM 879 CB ALA A 61 -0.919 -1.663 -8.202 1.00 0.00 C ATOM 0 H ALA A 61 1.149 -0.341 -8.620 1.00 0.00 H new ATOM 0 HA ALA A 61 0.292 -2.082 -6.489 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.631 -2.462 -7.997 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.292 -0.728 -7.784 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -0.795 -1.555 -9.280 1.00 0.00 H new ATOM 885 N LEU A 62 0.966 -4.335 -7.195 1.00 0.00 N ATOM 886 CA LEU A 62 1.431 -5.670 -7.558 1.00 0.00 C ATOM 887 C LEU A 62 0.915 -6.070 -8.937 1.00 0.00 C ATOM 888 O LEU A 62 1.687 -6.471 -9.807 1.00 0.00 O ATOM 889 CB LEU A 62 0.974 -6.692 -6.515 1.00 0.00 C ATOM 890 CG LEU A 62 1.630 -6.583 -5.138 1.00 0.00 C ATOM 891 CD1 LEU A 62 0.745 -7.216 -4.074 1.00 0.00 C ATOM 892 CD2 LEU A 62 3.004 -7.235 -5.148 1.00 0.00 C ATOM 0 H LEU A 62 0.682 -4.238 -6.220 1.00 0.00 H new ATOM 0 HA LEU A 62 2.520 -5.652 -7.588 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.105 -6.597 -6.390 1.00 0.00 H new ATOM 0 HB3 LEU A 62 1.163 -7.691 -6.907 1.00 0.00 H new ATOM 0 HG LEU A 62 1.753 -5.527 -4.898 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.228 -7.129 -3.101 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.217 -6.704 -4.049 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.590 -8.269 -4.309 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.455 -7.148 -4.160 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.905 -8.288 -5.410 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.638 -6.737 -5.882 1.00 0.00 H new