USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 426 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 45 CYS SG : rot 136:sc= 2.6 USER MOD Set 1.2: A 48 CYS SG : rot -54:sc= -1.59! USER MOD Set 1.3: A 68 CYS SG : rot 180:sc= -0.135 USER MOD Set 1.4: A 71 HIS : no HD1:sc= -7.82! C(o=-6.9!,f=-9.9!) USER MOD Set 2.1: A 65 HIS : no HD1:sc= -0.117 X(o=-0.71,f=-0.6) USER MOD Set 2.2: A 67 TYR OH : rot 180:sc= -0.597 USER MOD Set 3.1: A 18 CYS SG : rot 140:sc= -1.84! USER MOD Set 3.2: A 21 CYS SG : rot -30:sc= -1.28 USER MOD Set 3.3: A 39 HIS : no HD1:sc= -6.77! C(o=-10!,f=-12!) USER MOD Set 3.4: A 42 CYS SG : rot 180:sc= -0.137 USER MOD Single : A 24 HIS : no HD1:sc= -0.671 K(o=-0.67,f=-0.0026) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 75:sc= 0.707 USER MOD Single : A 34 ASN : amide:sc=-0.000545 K(o=-0.00054,f=-0.73) USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -3.19! K(o=-3.2!,f=-1.4) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 GLN : amide:sc= -0.0879 K(o=-0.088,f=-1.5!) USER MOD Single : A 60 HIS : no HD1:sc= -6.76! C(o=-6.8!,f=-5.3!) USER MOD Single : A 70 GLN : amide:sc= -0.0919 K(o=-0.092,f=-3.1!) USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 166 N ASP A 16 8.279 9.558 -4.178 1.00 0.00 N ATOM 167 CA ASP A 16 8.568 9.533 -2.748 1.00 0.00 C ATOM 168 C ASP A 16 7.333 9.914 -1.938 1.00 0.00 C ATOM 169 O ASP A 16 7.432 10.605 -0.923 1.00 0.00 O ATOM 170 CB ASP A 16 9.720 10.485 -2.423 1.00 0.00 C ATOM 171 CG ASP A 16 11.074 9.892 -2.762 1.00 0.00 C ATOM 172 OD1 ASP A 16 11.190 9.249 -3.826 1.00 0.00 O ATOM 173 OD2 ASP A 16 12.017 10.070 -1.963 1.00 0.00 O ATOM 0 HA ASP A 16 8.859 8.518 -2.478 1.00 0.00 H new ATOM 0 HB2 ASP A 16 9.585 11.415 -2.975 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.692 10.736 -1.363 1.00 0.00 H new ATOM 178 N LEU A 17 6.170 9.459 -2.392 1.00 0.00 N ATOM 179 CA LEU A 17 4.915 9.753 -1.710 1.00 0.00 C ATOM 180 C LEU A 17 4.152 8.470 -1.396 1.00 0.00 C ATOM 181 O LEU A 17 4.059 7.570 -2.232 1.00 0.00 O ATOM 182 CB LEU A 17 4.049 10.677 -2.568 1.00 0.00 C ATOM 183 CG LEU A 17 4.798 11.729 -3.386 1.00 0.00 C ATOM 184 CD1 LEU A 17 3.848 12.442 -4.337 1.00 0.00 C ATOM 185 CD2 LEU A 17 5.485 12.729 -2.468 1.00 0.00 C ATOM 0 H LEU A 17 6.070 8.885 -3.229 1.00 0.00 H new ATOM 0 HA LEU A 17 5.150 10.254 -0.771 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.464 10.062 -3.252 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.342 11.189 -1.915 1.00 0.00 H new ATOM 0 HG LEU A 17 5.562 11.225 -3.978 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.399 13.187 -4.911 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.402 11.717 -5.018 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.061 12.934 -3.765 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.013 13.470 -3.068 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.739 13.228 -1.850 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.196 12.207 -1.828 1.00 0.00 H new ATOM 197 N CYS A 18 3.607 8.392 -0.187 1.00 0.00 N ATOM 198 CA CYS A 18 2.851 7.220 0.238 1.00 0.00 C ATOM 199 C CYS A 18 1.968 6.703 -0.894 1.00 0.00 C ATOM 200 O CYS A 18 1.704 7.413 -1.863 1.00 0.00 O ATOM 201 CB CYS A 18 1.991 7.557 1.458 1.00 0.00 C ATOM 202 SG CYS A 18 0.745 6.291 1.861 1.00 0.00 S ATOM 0 H CYS A 18 3.675 9.127 0.517 1.00 0.00 H new ATOM 0 HA CYS A 18 3.561 6.438 0.507 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.642 7.698 2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.485 8.506 1.282 1.00 0.00 H new ATOM 0 HG CYS A 18 0.679 6.143 3.151 1.00 0.00 H new ATOM 207 N ALA A 19 1.514 5.461 -0.762 1.00 0.00 N ATOM 208 CA ALA A 19 0.659 4.849 -1.772 1.00 0.00 C ATOM 209 C ALA A 19 -0.807 4.900 -1.354 1.00 0.00 C ATOM 210 O ALA A 19 -1.689 5.146 -2.178 1.00 0.00 O ATOM 211 CB ALA A 19 1.088 3.411 -2.025 1.00 0.00 C ATOM 0 H ALA A 19 1.724 4.859 0.034 1.00 0.00 H new ATOM 0 HA ALA A 19 0.766 5.417 -2.696 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.441 2.966 -2.781 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.120 3.395 -2.375 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.010 2.840 -1.100 1.00 0.00 H new ATOM 217 N LEU A 20 -1.060 4.667 -0.071 1.00 0.00 N ATOM 218 CA LEU A 20 -2.420 4.686 0.456 1.00 0.00 C ATOM 219 C LEU A 20 -3.119 5.998 0.112 1.00 0.00 C ATOM 220 O LEU A 20 -4.094 6.016 -0.640 1.00 0.00 O ATOM 221 CB LEU A 20 -2.403 4.486 1.972 1.00 0.00 C ATOM 222 CG LEU A 20 -2.603 3.052 2.462 1.00 0.00 C ATOM 223 CD1 LEU A 20 -1.264 2.343 2.599 1.00 0.00 C ATOM 224 CD2 LEU A 20 -3.352 3.040 3.787 1.00 0.00 C ATOM 0 H LEU A 20 -0.341 4.463 0.624 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.974 3.869 -0.006 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.450 4.850 2.356 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.182 5.110 2.409 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.201 2.517 1.724 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.426 1.324 2.949 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -0.764 2.319 1.631 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.641 2.878 3.316 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.485 2.011 4.120 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.780 3.592 4.533 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.328 3.509 3.658 1.00 0.00 H new ATOM 236 N CYS A 21 -2.613 7.094 0.666 1.00 0.00 N ATOM 237 CA CYS A 21 -3.187 8.411 0.418 1.00 0.00 C ATOM 238 C CYS A 21 -2.478 9.103 -0.743 1.00 0.00 C ATOM 239 O CYS A 21 -3.118 9.571 -1.684 1.00 0.00 O ATOM 240 CB CYS A 21 -3.093 9.277 1.676 1.00 0.00 C ATOM 241 SG CYS A 21 -1.410 9.412 2.362 1.00 0.00 S ATOM 0 H CYS A 21 -1.806 7.096 1.290 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.236 8.279 0.154 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.461 10.277 1.444 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.753 8.864 2.439 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.748 8.323 2.106 1.00 0.00 H new ATOM 246 N GLY A 22 -1.152 9.163 -0.669 1.00 0.00 N ATOM 247 CA GLY A 22 -0.378 9.798 -1.720 1.00 0.00 C ATOM 248 C GLY A 22 0.220 11.120 -1.280 1.00 0.00 C ATOM 249 O GLY A 22 0.202 12.096 -2.029 1.00 0.00 O ATOM 0 H GLY A 22 -0.600 8.783 0.100 1.00 0.00 H new ATOM 0 HA2 GLY A 22 0.422 9.127 -2.034 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.016 9.962 -2.588 1.00 0.00 H new ATOM 253 N GLU A 23 0.751 11.152 -0.062 1.00 0.00 N ATOM 254 CA GLU A 23 1.355 12.365 0.476 1.00 0.00 C ATOM 255 C GLU A 23 2.870 12.219 0.579 1.00 0.00 C ATOM 256 O GLU A 23 3.419 11.143 0.337 1.00 0.00 O ATOM 257 CB GLU A 23 0.768 12.686 1.853 1.00 0.00 C ATOM 258 CG GLU A 23 -0.750 12.645 1.892 1.00 0.00 C ATOM 259 CD GLU A 23 -1.379 13.982 1.550 1.00 0.00 C ATOM 260 OE1 GLU A 23 -0.726 14.784 0.850 1.00 0.00 O ATOM 261 OE2 GLU A 23 -2.525 14.226 1.982 1.00 0.00 O ATOM 0 H GLU A 23 0.775 10.352 0.571 1.00 0.00 H new ATOM 0 HA GLU A 23 1.132 13.185 -0.207 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.161 11.976 2.581 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.104 13.676 2.160 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.107 11.890 1.192 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.076 12.338 2.886 1.00 0.00 H new ATOM 268 N HIS A 24 3.541 13.309 0.939 1.00 0.00 N ATOM 269 CA HIS A 24 4.993 13.303 1.074 1.00 0.00 C ATOM 270 C HIS A 24 5.439 12.264 2.099 1.00 0.00 C ATOM 271 O HIS A 24 4.715 11.963 3.049 1.00 0.00 O ATOM 272 CB HIS A 24 5.494 14.688 1.484 1.00 0.00 C ATOM 273 CG HIS A 24 6.820 15.047 0.886 1.00 0.00 C ATOM 274 ND1 HIS A 24 7.014 16.165 0.102 1.00 0.00 N ATOM 275 CD2 HIS A 24 8.021 14.428 0.961 1.00 0.00 C ATOM 276 CE1 HIS A 24 8.278 16.218 -0.280 1.00 0.00 C ATOM 277 NE2 HIS A 24 8.911 15.176 0.229 1.00 0.00 N ATOM 0 H HIS A 24 3.102 14.207 1.142 1.00 0.00 H new ATOM 0 HA HIS A 24 5.422 13.041 0.107 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.757 15.434 1.187 1.00 0.00 H new ATOM 0 HB3 HIS A 24 5.571 14.730 2.570 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.239 13.516 1.497 1.00 0.00 H new ATOM 0 HE1 HIS A 24 8.719 16.983 -0.902 1.00 0.00 H new ATOM 0 HE2 HIS A 24 9.900 14.962 0.100 1.00 0.00 H new ATOM 285 N LEU A 25 6.635 11.719 1.900 1.00 0.00 N ATOM 286 CA LEU A 25 7.177 10.714 2.807 1.00 0.00 C ATOM 287 C LEU A 25 8.504 11.175 3.401 1.00 0.00 C ATOM 288 O LEU A 25 9.140 12.096 2.886 1.00 0.00 O ATOM 289 CB LEU A 25 7.370 9.386 2.071 1.00 0.00 C ATOM 290 CG LEU A 25 6.095 8.703 1.575 1.00 0.00 C ATOM 291 CD1 LEU A 25 6.421 7.685 0.493 1.00 0.00 C ATOM 292 CD2 LEU A 25 5.362 8.038 2.731 1.00 0.00 C ATOM 0 H LEU A 25 7.247 11.956 1.119 1.00 0.00 H new ATOM 0 HA LEU A 25 6.465 10.573 3.620 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.022 9.559 1.215 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.892 8.698 2.735 1.00 0.00 H new ATOM 0 HG LEU A 25 5.442 9.463 1.146 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.501 7.209 0.152 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.902 8.187 -0.346 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.093 6.928 0.896 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.457 7.557 2.360 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.009 7.290 3.190 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.095 8.790 3.473 1.00 0.00 H new ATOM 304 N TYR A 26 8.917 10.530 4.486 1.00 0.00 N ATOM 305 CA TYR A 26 10.168 10.874 5.151 1.00 0.00 C ATOM 306 C TYR A 26 11.177 9.735 5.037 1.00 0.00 C ATOM 307 O TYR A 26 10.809 8.586 4.792 1.00 0.00 O ATOM 308 CB TYR A 26 9.915 11.201 6.623 1.00 0.00 C ATOM 309 CG TYR A 26 10.985 12.070 7.244 1.00 0.00 C ATOM 310 CD1 TYR A 26 11.348 13.279 6.664 1.00 0.00 C ATOM 311 CD2 TYR A 26 11.635 11.681 8.409 1.00 0.00 C ATOM 312 CE1 TYR A 26 12.326 14.076 7.227 1.00 0.00 C ATOM 313 CE2 TYR A 26 12.613 12.472 8.979 1.00 0.00 C ATOM 314 CZ TYR A 26 12.955 13.668 8.385 1.00 0.00 C ATOM 315 OH TYR A 26 13.930 14.458 8.950 1.00 0.00 O ATOM 0 H TYR A 26 8.403 9.765 4.924 1.00 0.00 H new ATOM 0 HA TYR A 26 10.582 11.753 4.657 1.00 0.00 H new ATOM 0 HB2 TYR A 26 8.952 11.704 6.714 1.00 0.00 H new ATOM 0 HB3 TYR A 26 9.843 10.270 7.186 1.00 0.00 H new ATOM 0 HD1 TYR A 26 10.857 13.601 5.758 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.371 10.744 8.877 1.00 0.00 H new ATOM 0 HE1 TYR A 26 12.597 15.013 6.763 1.00 0.00 H new ATOM 0 HE2 TYR A 26 13.107 12.155 9.885 1.00 0.00 H new ATOM 0 HH TYR A 26 14.271 14.027 9.761 1.00 0.00 H new ATOM 325 N VAL A 27 12.452 10.063 5.218 1.00 0.00 N ATOM 326 CA VAL A 27 13.516 9.069 5.138 1.00 0.00 C ATOM 327 C VAL A 27 13.345 7.994 6.206 1.00 0.00 C ATOM 328 O VAL A 27 13.967 6.933 6.140 1.00 0.00 O ATOM 329 CB VAL A 27 14.904 9.718 5.296 1.00 0.00 C ATOM 330 CG1 VAL A 27 15.191 10.655 4.132 1.00 0.00 C ATOM 331 CG2 VAL A 27 14.998 10.457 6.622 1.00 0.00 C ATOM 0 H VAL A 27 12.774 11.009 5.421 1.00 0.00 H new ATOM 0 HA VAL A 27 13.448 8.611 4.151 1.00 0.00 H new ATOM 0 HB VAL A 27 15.657 8.930 5.291 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.176 11.104 4.261 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.168 10.093 3.198 1.00 0.00 H new ATOM 0 HG13 VAL A 27 14.435 11.440 4.102 1.00 0.00 H new ATOM 0 HG21 VAL A 27 15.985 10.909 6.717 1.00 0.00 H new ATOM 0 HG22 VAL A 27 14.237 11.236 6.659 1.00 0.00 H new ATOM 0 HG23 VAL A 27 14.840 9.756 7.441 1.00 0.00 H new ATOM 341 N LEU A 28 12.498 8.275 7.190 1.00 0.00 N ATOM 342 CA LEU A 28 12.243 7.332 8.273 1.00 0.00 C ATOM 343 C LEU A 28 10.776 6.916 8.300 1.00 0.00 C ATOM 344 O LEU A 28 10.458 5.728 8.275 1.00 0.00 O ATOM 345 CB LEU A 28 12.634 7.951 9.617 1.00 0.00 C ATOM 346 CG LEU A 28 14.111 8.313 9.785 1.00 0.00 C ATOM 347 CD1 LEU A 28 14.271 9.456 10.774 1.00 0.00 C ATOM 348 CD2 LEU A 28 14.909 7.098 10.237 1.00 0.00 C ATOM 0 H LEU A 28 11.976 9.149 7.260 1.00 0.00 H new ATOM 0 HA LEU A 28 12.850 6.444 8.098 1.00 0.00 H new ATOM 0 HB2 LEU A 28 12.040 8.853 9.765 1.00 0.00 H new ATOM 0 HB3 LEU A 28 12.359 7.254 10.409 1.00 0.00 H new ATOM 0 HG LEU A 28 14.498 8.639 8.820 1.00 0.00 H new ATOM 0 HD11 LEU A 28 15.328 9.700 10.881 1.00 0.00 H new ATOM 0 HD12 LEU A 28 13.732 10.331 10.410 1.00 0.00 H new ATOM 0 HD13 LEU A 28 13.868 9.159 11.742 1.00 0.00 H new ATOM 0 HD21 LEU A 28 15.957 7.373 10.352 1.00 0.00 H new ATOM 0 HD22 LEU A 28 14.521 6.742 11.191 1.00 0.00 H new ATOM 0 HD23 LEU A 28 14.821 6.307 9.492 1.00 0.00 H new ATOM 360 N GLU A 29 9.887 7.903 8.349 1.00 0.00 N ATOM 361 CA GLU A 29 8.453 7.639 8.377 1.00 0.00 C ATOM 362 C GLU A 29 8.050 6.703 7.241 1.00 0.00 C ATOM 363 O GLU A 29 7.173 5.855 7.404 1.00 0.00 O ATOM 364 CB GLU A 29 7.668 8.948 8.277 1.00 0.00 C ATOM 365 CG GLU A 29 8.056 9.972 9.330 1.00 0.00 C ATOM 366 CD GLU A 29 7.005 11.052 9.509 1.00 0.00 C ATOM 367 OE1 GLU A 29 5.803 10.732 9.402 1.00 0.00 O ATOM 368 OE2 GLU A 29 7.386 12.215 9.754 1.00 0.00 O ATOM 0 H GLU A 29 10.134 8.892 8.370 1.00 0.00 H new ATOM 0 HA GLU A 29 8.217 7.155 9.325 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.822 9.380 7.288 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.604 8.731 8.368 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.217 9.466 10.282 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.003 10.434 9.051 1.00 0.00 H new ATOM 375 N ARG A 30 8.697 6.865 6.092 1.00 0.00 N ATOM 376 CA ARG A 30 8.406 6.036 4.928 1.00 0.00 C ATOM 377 C ARG A 30 8.684 4.565 5.224 1.00 0.00 C ATOM 378 O ARG A 30 9.672 4.229 5.877 1.00 0.00 O ATOM 379 CB ARG A 30 9.239 6.492 3.729 1.00 0.00 C ATOM 380 CG ARG A 30 10.692 6.050 3.793 1.00 0.00 C ATOM 381 CD ARG A 30 11.512 6.667 2.671 1.00 0.00 C ATOM 382 NE ARG A 30 12.944 6.629 2.955 1.00 0.00 N ATOM 383 CZ ARG A 30 13.876 7.007 2.088 1.00 0.00 C ATOM 384 NH1 ARG A 30 13.528 7.449 0.887 1.00 0.00 N ATOM 385 NH2 ARG A 30 15.159 6.944 2.420 1.00 0.00 N ATOM 0 H ARG A 30 9.426 7.562 5.942 1.00 0.00 H new ATOM 0 HA ARG A 30 7.348 6.147 4.690 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.789 6.102 2.816 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.201 7.579 3.664 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.118 6.334 4.755 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.746 4.963 3.729 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.313 6.134 1.741 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.200 7.700 2.520 1.00 0.00 H new ATOM 0 HE ARG A 30 13.245 6.294 3.870 1.00 0.00 H new ATOM 0 HH11 ARG A 30 12.543 7.499 0.628 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.246 7.739 0.223 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.431 6.605 3.343 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.873 7.235 1.753 1.00 0.00 H new ATOM 399 N LEU A 31 7.806 3.694 4.740 1.00 0.00 N ATOM 400 CA LEU A 31 7.956 2.258 4.953 1.00 0.00 C ATOM 401 C LEU A 31 8.252 1.541 3.640 1.00 0.00 C ATOM 402 O LEU A 31 7.356 1.322 2.825 1.00 0.00 O ATOM 403 CB LEU A 31 6.689 1.682 5.588 1.00 0.00 C ATOM 404 CG LEU A 31 6.677 1.609 7.115 1.00 0.00 C ATOM 405 CD1 LEU A 31 6.697 3.006 7.716 1.00 0.00 C ATOM 406 CD2 LEU A 31 5.461 0.834 7.602 1.00 0.00 C ATOM 0 H LEU A 31 6.983 3.956 4.198 1.00 0.00 H new ATOM 0 HA LEU A 31 8.797 2.101 5.628 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.839 2.284 5.266 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.534 0.677 5.195 1.00 0.00 H new ATOM 0 HG LEU A 31 7.574 1.082 7.442 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.688 2.934 8.804 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.598 3.528 7.394 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.819 3.559 7.382 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.469 0.792 8.691 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.553 1.333 7.264 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.490 -0.179 7.200 1.00 0.00 H new ATOM 418 N CYS A 32 9.514 1.177 3.443 1.00 0.00 N ATOM 419 CA CYS A 32 9.929 0.482 2.229 1.00 0.00 C ATOM 420 C CYS A 32 9.350 -0.928 2.185 1.00 0.00 C ATOM 421 O CYS A 32 9.754 -1.801 2.953 1.00 0.00 O ATOM 422 CB CYS A 32 11.455 0.423 2.147 1.00 0.00 C ATOM 423 SG CYS A 32 12.103 0.410 0.459 1.00 0.00 S ATOM 0 H CYS A 32 10.268 1.351 4.108 1.00 0.00 H new ATOM 0 HA CYS A 32 9.548 1.038 1.373 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.870 1.280 2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.802 -0.471 2.665 1.00 0.00 H new ATOM 0 HG CYS A 32 12.003 1.601 -0.053 1.00 0.00 H new ATOM 429 N VAL A 33 8.400 -1.144 1.281 1.00 0.00 N ATOM 430 CA VAL A 33 7.764 -2.447 1.136 1.00 0.00 C ATOM 431 C VAL A 33 7.724 -2.881 -0.325 1.00 0.00 C ATOM 432 O VAL A 33 6.891 -2.412 -1.100 1.00 0.00 O ATOM 433 CB VAL A 33 6.329 -2.438 1.696 1.00 0.00 C ATOM 434 CG1 VAL A 33 5.702 -3.819 1.585 1.00 0.00 C ATOM 435 CG2 VAL A 33 6.324 -1.956 3.139 1.00 0.00 C ATOM 0 H VAL A 33 8.054 -0.432 0.638 1.00 0.00 H new ATOM 0 HA VAL A 33 8.364 -3.156 1.706 1.00 0.00 H new ATOM 0 HB VAL A 33 5.731 -1.746 1.103 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.689 -3.792 1.986 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.670 -4.121 0.538 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.297 -4.535 2.151 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.302 -1.956 3.519 1.00 0.00 H new ATOM 0 HG22 VAL A 33 6.937 -2.621 3.747 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.729 -0.945 3.186 1.00 0.00 H new ATOM 445 N ASN A 34 8.631 -3.779 -0.695 1.00 0.00 N ATOM 446 CA ASN A 34 8.700 -4.277 -2.064 1.00 0.00 C ATOM 447 C ASN A 34 8.996 -3.142 -3.041 1.00 0.00 C ATOM 448 O ASN A 34 8.551 -3.164 -4.187 1.00 0.00 O ATOM 449 CB ASN A 34 7.387 -4.964 -2.446 1.00 0.00 C ATOM 450 CG ASN A 34 7.201 -6.290 -1.736 1.00 0.00 C ATOM 451 OD1 ASN A 34 8.156 -7.043 -1.543 1.00 0.00 O ATOM 452 ND2 ASN A 34 5.967 -6.583 -1.342 1.00 0.00 N ATOM 0 H ASN A 34 9.328 -4.177 -0.066 1.00 0.00 H new ATOM 0 HA ASN A 34 9.512 -5.003 -2.120 1.00 0.00 H new ATOM 0 HB2 ASN A 34 6.552 -4.306 -2.205 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.365 -5.126 -3.524 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.781 -7.462 -0.859 1.00 0.00 H new ATOM 0 HD22 ASN A 34 5.205 -5.929 -1.523 1.00 0.00 H new ATOM 459 N GLY A 35 9.751 -2.151 -2.577 1.00 0.00 N ATOM 460 CA GLY A 35 10.095 -1.022 -3.421 1.00 0.00 C ATOM 461 C GLY A 35 9.217 0.186 -3.159 1.00 0.00 C ATOM 462 O GLY A 35 9.687 1.324 -3.197 1.00 0.00 O ATOM 0 H GLY A 35 10.131 -2.110 -1.631 1.00 0.00 H new ATOM 0 HA2 GLY A 35 11.138 -0.752 -3.255 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.004 -1.313 -4.467 1.00 0.00 H new ATOM 466 N HIS A 36 7.938 -0.060 -2.893 1.00 0.00 N ATOM 467 CA HIS A 36 6.993 1.018 -2.624 1.00 0.00 C ATOM 468 C HIS A 36 7.191 1.577 -1.219 1.00 0.00 C ATOM 469 O HIS A 36 7.923 1.006 -0.410 1.00 0.00 O ATOM 470 CB HIS A 36 5.557 0.517 -2.788 1.00 0.00 C ATOM 471 CG HIS A 36 5.330 -0.246 -4.057 1.00 0.00 C ATOM 472 ND1 HIS A 36 5.594 0.275 -5.306 1.00 0.00 N ATOM 473 CD2 HIS A 36 4.863 -1.499 -4.265 1.00 0.00 C ATOM 474 CE1 HIS A 36 5.297 -0.624 -6.227 1.00 0.00 C ATOM 475 NE2 HIS A 36 4.852 -1.710 -5.621 1.00 0.00 N ATOM 0 H HIS A 36 7.533 -0.995 -2.858 1.00 0.00 H new ATOM 0 HA HIS A 36 7.177 1.817 -3.343 1.00 0.00 H new ATOM 0 HB2 HIS A 36 5.304 -0.120 -1.940 1.00 0.00 H new ATOM 0 HB3 HIS A 36 4.878 1.369 -2.760 1.00 0.00 H new ATOM 0 HD2 HIS A 36 4.556 -2.202 -3.505 1.00 0.00 H new ATOM 0 HE1 HIS A 36 5.400 -0.493 -7.294 1.00 0.00 H new ATOM 0 HE2 HIS A 36 4.549 -2.566 -6.085 1.00 0.00 H new ATOM 483 N PHE A 37 6.536 2.698 -0.935 1.00 0.00 N ATOM 484 CA PHE A 37 6.642 3.335 0.372 1.00 0.00 C ATOM 485 C PHE A 37 5.260 3.662 0.932 1.00 0.00 C ATOM 486 O PHE A 37 4.331 3.965 0.183 1.00 0.00 O ATOM 487 CB PHE A 37 7.480 4.612 0.274 1.00 0.00 C ATOM 488 CG PHE A 37 8.933 4.355 -0.005 1.00 0.00 C ATOM 489 CD1 PHE A 37 9.801 4.021 1.022 1.00 0.00 C ATOM 490 CD2 PHE A 37 9.431 4.447 -1.295 1.00 0.00 C ATOM 491 CE1 PHE A 37 11.138 3.785 0.768 1.00 0.00 C ATOM 492 CE2 PHE A 37 10.768 4.212 -1.555 1.00 0.00 C ATOM 493 CZ PHE A 37 11.623 3.879 -0.522 1.00 0.00 C ATOM 0 H PHE A 37 5.926 3.184 -1.593 1.00 0.00 H new ATOM 0 HA PHE A 37 7.133 2.637 1.050 1.00 0.00 H new ATOM 0 HB2 PHE A 37 7.073 5.245 -0.515 1.00 0.00 H new ATOM 0 HB3 PHE A 37 7.390 5.169 1.207 1.00 0.00 H new ATOM 0 HD1 PHE A 37 9.428 3.944 2.033 1.00 0.00 H new ATOM 0 HD2 PHE A 37 8.767 4.705 -2.106 1.00 0.00 H new ATOM 0 HE1 PHE A 37 11.804 3.527 1.578 1.00 0.00 H new ATOM 0 HE2 PHE A 37 11.144 4.289 -2.565 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.668 3.693 -0.723 1.00 0.00 H new ATOM 503 N PHE A 38 5.133 3.598 2.253 1.00 0.00 N ATOM 504 CA PHE A 38 3.865 3.886 2.914 1.00 0.00 C ATOM 505 C PHE A 38 4.097 4.533 4.276 1.00 0.00 C ATOM 506 O PHE A 38 5.148 4.353 4.891 1.00 0.00 O ATOM 507 CB PHE A 38 3.050 2.602 3.079 1.00 0.00 C ATOM 508 CG PHE A 38 2.947 1.790 1.819 1.00 0.00 C ATOM 509 CD1 PHE A 38 4.001 0.991 1.407 1.00 0.00 C ATOM 510 CD2 PHE A 38 1.797 1.827 1.047 1.00 0.00 C ATOM 511 CE1 PHE A 38 3.910 0.243 0.248 1.00 0.00 C ATOM 512 CE2 PHE A 38 1.701 1.081 -0.112 1.00 0.00 C ATOM 513 CZ PHE A 38 2.759 0.289 -0.513 1.00 0.00 C ATOM 0 H PHE A 38 5.892 3.349 2.887 1.00 0.00 H new ATOM 0 HA PHE A 38 3.308 4.585 2.290 1.00 0.00 H new ATOM 0 HB2 PHE A 38 3.504 1.991 3.859 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.047 2.859 3.419 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.904 0.952 1.998 1.00 0.00 H new ATOM 0 HD2 PHE A 38 0.967 2.446 1.354 1.00 0.00 H new ATOM 0 HE1 PHE A 38 4.738 -0.377 -0.062 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.799 1.117 -0.704 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.686 -0.293 -1.420 1.00 0.00 H new ATOM 523 N HIS A 39 3.107 5.288 4.741 1.00 0.00 N ATOM 524 CA HIS A 39 3.201 5.963 6.031 1.00 0.00 C ATOM 525 C HIS A 39 3.086 4.963 7.178 1.00 0.00 C ATOM 526 O HIS A 39 2.497 3.893 7.024 1.00 0.00 O ATOM 527 CB HIS A 39 2.109 7.027 6.155 1.00 0.00 C ATOM 528 CG HIS A 39 2.273 8.168 5.199 1.00 0.00 C ATOM 529 ND1 HIS A 39 1.328 8.497 4.251 1.00 0.00 N ATOM 530 CD2 HIS A 39 3.280 9.060 5.049 1.00 0.00 C ATOM 531 CE1 HIS A 39 1.747 9.541 3.558 1.00 0.00 C ATOM 532 NE2 HIS A 39 2.929 9.902 4.023 1.00 0.00 N ATOM 0 H HIS A 39 2.231 5.448 4.244 1.00 0.00 H new ATOM 0 HA HIS A 39 4.177 6.446 6.090 1.00 0.00 H new ATOM 0 HB2 HIS A 39 1.138 6.561 5.988 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.105 7.415 7.174 1.00 0.00 H new ATOM 0 HD2 HIS A 39 4.190 9.102 5.629 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.214 10.018 2.749 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.490 10.680 3.676 1.00 0.00 H new ATOM 540 N ARG A 40 3.654 5.319 8.325 1.00 0.00 N ATOM 541 CA ARG A 40 3.617 4.452 9.497 1.00 0.00 C ATOM 542 C ARG A 40 2.178 4.170 9.919 1.00 0.00 C ATOM 543 O ARG A 40 1.875 3.103 10.455 1.00 0.00 O ATOM 544 CB ARG A 40 4.384 5.091 10.656 1.00 0.00 C ATOM 545 CG ARG A 40 5.893 4.960 10.534 1.00 0.00 C ATOM 546 CD ARG A 40 6.601 5.505 11.764 1.00 0.00 C ATOM 547 NE ARG A 40 7.892 4.859 11.984 1.00 0.00 N ATOM 548 CZ ARG A 40 8.035 3.699 12.615 1.00 0.00 C ATOM 549 NH1 ARG A 40 6.973 3.061 13.086 1.00 0.00 N ATOM 550 NH2 ARG A 40 9.244 3.175 12.776 1.00 0.00 N ATOM 0 H ARG A 40 4.145 6.201 8.468 1.00 0.00 H new ATOM 0 HA ARG A 40 4.092 3.507 9.234 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.123 6.148 10.714 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.062 4.631 11.591 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.158 3.912 10.395 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.235 5.496 9.649 1.00 0.00 H new ATOM 0 HD2 ARG A 40 6.748 6.579 11.651 1.00 0.00 H new ATOM 0 HD3 ARG A 40 5.969 5.360 12.640 1.00 0.00 H new ATOM 0 HE ARG A 40 8.730 5.324 11.634 1.00 0.00 H new ATOM 0 HH11 ARG A 40 6.042 3.461 12.964 1.00 0.00 H new ATOM 0 HH12 ARG A 40 7.086 2.170 13.570 1.00 0.00 H new ATOM 0 HH21 ARG A 40 10.064 3.663 12.415 1.00 0.00 H new ATOM 0 HH22 ARG A 40 9.353 2.284 13.261 1.00 0.00 H new ATOM 564 N SER A 41 1.295 5.133 9.675 1.00 0.00 N ATOM 565 CA SER A 41 -0.111 4.990 10.033 1.00 0.00 C ATOM 566 C SER A 41 -0.880 4.260 8.936 1.00 0.00 C ATOM 567 O SER A 41 -1.577 3.279 9.198 1.00 0.00 O ATOM 568 CB SER A 41 -0.737 6.363 10.284 1.00 0.00 C ATOM 569 OG SER A 41 -0.019 7.078 11.274 1.00 0.00 O ATOM 0 H SER A 41 1.529 6.021 9.231 1.00 0.00 H new ATOM 0 HA SER A 41 -0.169 4.399 10.947 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.751 6.935 9.356 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.773 6.241 10.599 1.00 0.00 H new ATOM 0 HG SER A 41 -0.438 7.953 11.415 1.00 0.00 H new ATOM 575 N CYS A 42 -0.748 4.746 7.707 1.00 0.00 N ATOM 576 CA CYS A 42 -1.430 4.143 6.568 1.00 0.00 C ATOM 577 C CYS A 42 -1.150 2.644 6.498 1.00 0.00 C ATOM 578 O CYS A 42 -2.056 1.843 6.270 1.00 0.00 O ATOM 579 CB CYS A 42 -0.988 4.816 5.267 1.00 0.00 C ATOM 580 SG CYS A 42 -1.945 6.307 4.839 1.00 0.00 S ATOM 0 H CYS A 42 -0.174 5.557 7.474 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.502 4.290 6.699 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.065 5.084 5.349 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.071 4.097 4.452 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.496 6.806 3.726 1.00 0.00 H new ATOM 585 N PHE A 43 0.110 2.274 6.698 1.00 0.00 N ATOM 586 CA PHE A 43 0.510 0.872 6.657 1.00 0.00 C ATOM 587 C PHE A 43 0.031 0.133 7.903 1.00 0.00 C ATOM 588 O PHE A 43 0.586 0.301 8.989 1.00 0.00 O ATOM 589 CB PHE A 43 2.031 0.757 6.536 1.00 0.00 C ATOM 590 CG PHE A 43 2.492 -0.570 6.003 1.00 0.00 C ATOM 591 CD1 PHE A 43 2.111 -0.994 4.740 1.00 0.00 C ATOM 592 CD2 PHE A 43 3.305 -1.393 6.765 1.00 0.00 C ATOM 593 CE1 PHE A 43 2.533 -2.215 4.248 1.00 0.00 C ATOM 594 CE2 PHE A 43 3.730 -2.615 6.278 1.00 0.00 C ATOM 595 CZ PHE A 43 3.344 -3.026 5.018 1.00 0.00 C ATOM 0 H PHE A 43 0.872 2.925 6.890 1.00 0.00 H new ATOM 0 HA PHE A 43 0.047 0.414 5.783 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.396 1.549 5.882 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.479 0.921 7.516 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.478 -0.364 4.133 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.610 -1.076 7.751 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.229 -2.535 3.262 1.00 0.00 H new ATOM 0 HE2 PHE A 43 4.363 -3.247 6.883 1.00 0.00 H new ATOM 0 HZ PHE A 43 3.675 -3.980 4.635 1.00 0.00 H new ATOM 605 N ARG A 44 -1.003 -0.685 7.737 1.00 0.00 N ATOM 606 CA ARG A 44 -1.559 -1.448 8.848 1.00 0.00 C ATOM 607 C ARG A 44 -2.418 -2.602 8.339 1.00 0.00 C ATOM 608 O ARG A 44 -2.733 -2.679 7.151 1.00 0.00 O ATOM 609 CB ARG A 44 -2.393 -0.539 9.753 1.00 0.00 C ATOM 610 CG ARG A 44 -3.020 0.638 9.023 1.00 0.00 C ATOM 611 CD ARG A 44 -4.292 0.229 8.298 1.00 0.00 C ATOM 612 NE ARG A 44 -4.611 1.136 7.199 1.00 0.00 N ATOM 613 CZ ARG A 44 -5.338 0.786 6.143 1.00 0.00 C ATOM 614 NH1 ARG A 44 -5.819 -0.446 6.045 1.00 0.00 N ATOM 615 NH2 ARG A 44 -5.586 1.668 5.184 1.00 0.00 N ATOM 0 H ARG A 44 -1.473 -0.836 6.844 1.00 0.00 H new ATOM 0 HA ARG A 44 -0.730 -1.860 9.423 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.182 -1.129 10.218 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -1.761 -0.162 10.557 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -3.245 1.432 9.736 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -2.306 1.045 8.307 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -4.179 -0.784 7.911 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -5.122 0.210 9.005 1.00 0.00 H new ATOM 0 HE ARG A 44 -4.256 2.091 7.244 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.631 -1.127 6.781 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -6.377 -0.713 5.234 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.219 2.617 5.256 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -6.144 1.398 4.374 1.00 0.00 H new ATOM 629 N CYS A 45 -2.793 -3.498 9.245 1.00 0.00 N ATOM 630 CA CYS A 45 -3.614 -4.649 8.889 1.00 0.00 C ATOM 631 C CYS A 45 -4.825 -4.220 8.066 1.00 0.00 C ATOM 632 O CYS A 45 -5.170 -3.038 8.018 1.00 0.00 O ATOM 633 CB CYS A 45 -4.075 -5.383 10.150 1.00 0.00 C ATOM 634 SG CYS A 45 -4.798 -7.025 9.833 1.00 0.00 S ATOM 0 H CYS A 45 -2.541 -3.449 10.232 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.007 -5.324 8.285 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.225 -5.496 10.823 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -4.811 -4.767 10.667 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.336 -7.877 10.700 1.00 0.00 H new ATOM 639 N HIS A 46 -5.468 -5.187 7.420 1.00 0.00 N ATOM 640 CA HIS A 46 -6.642 -4.910 6.600 1.00 0.00 C ATOM 641 C HIS A 46 -7.918 -5.348 7.312 1.00 0.00 C ATOM 642 O HIS A 46 -9.024 -5.133 6.815 1.00 0.00 O ATOM 643 CB HIS A 46 -6.527 -5.621 5.251 1.00 0.00 C ATOM 644 CG HIS A 46 -7.796 -5.605 4.456 1.00 0.00 C ATOM 645 ND1 HIS A 46 -8.029 -4.716 3.428 1.00 0.00 N ATOM 646 CD2 HIS A 46 -8.904 -6.378 4.541 1.00 0.00 C ATOM 647 CE1 HIS A 46 -9.226 -4.941 2.916 1.00 0.00 C ATOM 648 NE2 HIS A 46 -9.777 -5.945 3.574 1.00 0.00 N ATOM 0 H HIS A 46 -5.196 -6.170 7.448 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.692 -3.834 6.432 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -5.736 -5.150 4.667 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.226 -6.655 5.419 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -9.070 -7.185 5.239 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -9.677 -4.397 2.099 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -10.702 -6.336 3.393 1.00 0.00 H new ATOM 656 N THR A 47 -7.757 -5.966 8.478 1.00 0.00 N ATOM 657 CA THR A 47 -8.896 -6.436 9.257 1.00 0.00 C ATOM 658 C THR A 47 -8.988 -5.706 10.592 1.00 0.00 C ATOM 659 O THR A 47 -10.080 -5.483 11.115 1.00 0.00 O ATOM 660 CB THR A 47 -8.810 -7.951 9.519 1.00 0.00 C ATOM 661 OG1 THR A 47 -9.093 -8.674 8.315 1.00 0.00 O ATOM 662 CG2 THR A 47 -9.786 -8.369 10.608 1.00 0.00 C ATOM 0 H THR A 47 -6.849 -6.153 8.904 1.00 0.00 H new ATOM 0 HA THR A 47 -9.789 -6.226 8.669 1.00 0.00 H new ATOM 0 HB THR A 47 -7.798 -8.182 9.852 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.034 -9.636 8.490 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.707 -9.443 10.775 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.550 -7.840 11.531 1.00 0.00 H new ATOM 0 HG23 THR A 47 -10.802 -8.124 10.299 1.00 0.00 H new ATOM 670 N CYS A 48 -7.835 -5.334 11.139 1.00 0.00 N ATOM 671 CA CYS A 48 -7.785 -4.628 12.413 1.00 0.00 C ATOM 672 C CYS A 48 -7.137 -3.256 12.250 1.00 0.00 C ATOM 673 O CYS A 48 -7.148 -2.440 13.171 1.00 0.00 O ATOM 674 CB CYS A 48 -7.012 -5.450 13.446 1.00 0.00 C ATOM 675 SG CYS A 48 -5.353 -5.965 12.895 1.00 0.00 S ATOM 0 H CYS A 48 -6.922 -5.510 10.719 1.00 0.00 H new ATOM 0 HA CYS A 48 -8.808 -4.488 12.762 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -6.914 -4.865 14.361 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -7.592 -6.338 13.696 1.00 0.00 H new ATOM 0 HG CYS A 48 -5.448 -6.591 11.760 1.00 0.00 H new ATOM 680 N GLU A 49 -6.572 -3.011 11.072 1.00 0.00 N ATOM 681 CA GLU A 49 -5.918 -1.739 10.788 1.00 0.00 C ATOM 682 C GLU A 49 -4.807 -1.462 11.797 1.00 0.00 C ATOM 683 O GLU A 49 -4.602 -0.322 12.213 1.00 0.00 O ATOM 684 CB GLU A 49 -6.939 -0.599 10.811 1.00 0.00 C ATOM 685 CG GLU A 49 -8.067 -0.772 9.808 1.00 0.00 C ATOM 686 CD GLU A 49 -9.095 0.339 9.890 1.00 0.00 C ATOM 687 OE1 GLU A 49 -9.180 0.994 10.949 1.00 0.00 O ATOM 688 OE2 GLU A 49 -9.816 0.554 8.892 1.00 0.00 O ATOM 0 H GLU A 49 -6.554 -3.676 10.299 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.476 -1.801 9.794 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.363 -0.522 11.812 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.426 0.341 10.609 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.651 -0.804 8.801 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -8.558 -1.730 9.980 1.00 0.00 H new ATOM 695 N ALA A 50 -4.094 -2.513 12.187 1.00 0.00 N ATOM 696 CA ALA A 50 -3.003 -2.384 13.145 1.00 0.00 C ATOM 697 C ALA A 50 -1.665 -2.218 12.434 1.00 0.00 C ATOM 698 O ALA A 50 -1.298 -3.026 11.580 1.00 0.00 O ATOM 699 CB ALA A 50 -2.966 -3.592 14.069 1.00 0.00 C ATOM 0 H ALA A 50 -4.252 -3.464 11.854 1.00 0.00 H new ATOM 0 HA ALA A 50 -3.181 -1.489 13.742 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -2.146 -3.482 14.779 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -3.909 -3.664 14.611 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.816 -4.497 13.479 1.00 0.00 H new ATOM 705 N THR A 51 -0.937 -1.164 12.791 1.00 0.00 N ATOM 706 CA THR A 51 0.361 -0.891 12.186 1.00 0.00 C ATOM 707 C THR A 51 1.154 -2.176 11.983 1.00 0.00 C ATOM 708 O THR A 51 1.554 -2.830 12.948 1.00 0.00 O ATOM 709 CB THR A 51 1.189 0.080 13.049 1.00 0.00 C ATOM 710 OG1 THR A 51 0.488 1.319 13.203 1.00 0.00 O ATOM 711 CG2 THR A 51 2.550 0.337 12.418 1.00 0.00 C ATOM 0 H THR A 51 -1.225 -0.485 13.496 1.00 0.00 H new ATOM 0 HA THR A 51 0.168 -0.430 11.217 1.00 0.00 H new ATOM 0 HB THR A 51 1.339 -0.376 14.028 1.00 0.00 H new ATOM 0 HG1 THR A 51 1.020 1.930 13.754 1.00 0.00 H new ATOM 0 HG21 THR A 51 3.117 1.025 13.044 1.00 0.00 H new ATOM 0 HG22 THR A 51 3.093 -0.604 12.329 1.00 0.00 H new ATOM 0 HG23 THR A 51 2.416 0.774 11.428 1.00 0.00 H new ATOM 719 N LEU A 52 1.381 -2.534 10.724 1.00 0.00 N ATOM 720 CA LEU A 52 2.128 -3.742 10.394 1.00 0.00 C ATOM 721 C LEU A 52 3.630 -3.504 10.519 1.00 0.00 C ATOM 722 O LEU A 52 4.264 -2.983 9.601 1.00 0.00 O ATOM 723 CB LEU A 52 1.789 -4.204 8.976 1.00 0.00 C ATOM 724 CG LEU A 52 0.326 -4.564 8.719 1.00 0.00 C ATOM 725 CD1 LEU A 52 0.095 -4.840 7.242 1.00 0.00 C ATOM 726 CD2 LEU A 52 -0.082 -5.767 9.558 1.00 0.00 C ATOM 0 H LEU A 52 1.058 -2.004 9.914 1.00 0.00 H new ATOM 0 HA LEU A 52 1.842 -4.521 11.101 1.00 0.00 H new ATOM 0 HB2 LEU A 52 2.076 -3.415 8.280 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.403 -5.074 8.742 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.293 -3.715 9.010 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -0.952 -5.095 7.079 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.347 -3.952 6.662 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.724 -5.672 6.924 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.127 -6.009 9.363 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.544 -6.621 9.298 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.044 -5.533 10.615 1.00 0.00 H new ATOM 738 N TRP A 53 4.192 -3.892 11.658 1.00 0.00 N ATOM 739 CA TRP A 53 5.620 -3.722 11.901 1.00 0.00 C ATOM 740 C TRP A 53 6.442 -4.564 10.930 1.00 0.00 C ATOM 741 O TRP A 53 5.984 -5.584 10.415 1.00 0.00 O ATOM 742 CB TRP A 53 5.962 -4.105 13.342 1.00 0.00 C ATOM 743 CG TRP A 53 4.938 -3.648 14.337 1.00 0.00 C ATOM 744 CD1 TRP A 53 3.801 -4.308 14.704 1.00 0.00 C ATOM 745 CD2 TRP A 53 4.959 -2.430 15.089 1.00 0.00 C ATOM 746 NE1 TRP A 53 3.113 -3.574 15.640 1.00 0.00 N ATOM 747 CE2 TRP A 53 3.803 -2.418 15.894 1.00 0.00 C ATOM 748 CE3 TRP A 53 5.842 -1.350 15.163 1.00 0.00 C ATOM 749 CZ2 TRP A 53 3.509 -1.367 16.759 1.00 0.00 C ATOM 750 CZ3 TRP A 53 5.549 -0.307 16.022 1.00 0.00 C ATOM 751 CH2 TRP A 53 4.391 -0.322 16.811 1.00 0.00 C ATOM 0 H TRP A 53 3.682 -4.326 12.427 1.00 0.00 H new ATOM 0 HA TRP A 53 5.868 -2.672 11.742 1.00 0.00 H new ATOM 0 HB2 TRP A 53 6.064 -5.188 13.408 1.00 0.00 H new ATOM 0 HB3 TRP A 53 6.929 -3.677 13.604 1.00 0.00 H new ATOM 0 HD1 TRP A 53 3.488 -5.266 14.316 1.00 0.00 H new ATOM 0 HE1 TRP A 53 2.231 -3.846 16.075 1.00 0.00 H new ATOM 0 HE3 TRP A 53 6.738 -1.330 14.560 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 2.617 -1.376 17.367 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 6.224 0.534 16.086 1.00 0.00 H new ATOM 0 HH2 TRP A 53 4.191 0.507 17.473 1.00 0.00 H new ATOM 762 N PRO A 54 7.684 -4.128 10.672 1.00 0.00 N ATOM 763 CA PRO A 54 8.595 -4.828 9.762 1.00 0.00 C ATOM 764 C PRO A 54 9.074 -6.159 10.331 1.00 0.00 C ATOM 765 O PRO A 54 10.059 -6.728 9.861 1.00 0.00 O ATOM 766 CB PRO A 54 9.768 -3.856 9.616 1.00 0.00 C ATOM 767 CG PRO A 54 9.743 -3.043 10.865 1.00 0.00 C ATOM 768 CD PRO A 54 8.295 -2.920 11.250 1.00 0.00 C ATOM 0 HA PRO A 54 8.113 -5.080 8.818 1.00 0.00 H new ATOM 0 HB2 PRO A 54 10.713 -4.389 9.509 1.00 0.00 H new ATOM 0 HB3 PRO A 54 9.654 -3.228 8.732 1.00 0.00 H new ATOM 0 HG2 PRO A 54 10.317 -3.525 11.656 1.00 0.00 H new ATOM 0 HG3 PRO A 54 10.188 -2.062 10.701 1.00 0.00 H new ATOM 0 HD2 PRO A 54 8.169 -2.884 12.332 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.848 -2.011 10.847 1.00 0.00 H new ATOM 776 N GLY A 55 8.370 -6.652 11.346 1.00 0.00 N ATOM 777 CA GLY A 55 8.739 -7.913 11.962 1.00 0.00 C ATOM 778 C GLY A 55 7.552 -8.628 12.575 1.00 0.00 C ATOM 779 O GLY A 55 7.657 -9.208 13.655 1.00 0.00 O ATOM 0 H GLY A 55 7.551 -6.200 11.752 1.00 0.00 H new ATOM 0 HA2 GLY A 55 9.201 -8.558 11.214 1.00 0.00 H new ATOM 0 HA3 GLY A 55 9.488 -7.732 12.733 1.00 0.00 H new ATOM 783 N GLY A 56 6.416 -8.587 11.884 1.00 0.00 N ATOM 784 CA GLY A 56 5.220 -9.238 12.383 1.00 0.00 C ATOM 785 C GLY A 56 4.041 -9.086 11.442 1.00 0.00 C ATOM 786 O GLY A 56 2.948 -8.707 11.862 1.00 0.00 O ATOM 0 H GLY A 56 6.304 -8.114 10.987 1.00 0.00 H new ATOM 0 HA2 GLY A 56 5.424 -10.298 12.536 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.961 -8.819 13.355 1.00 0.00 H new ATOM 790 N TYR A 57 4.263 -9.382 10.166 1.00 0.00 N ATOM 791 CA TYR A 57 3.212 -9.272 9.162 1.00 0.00 C ATOM 792 C TYR A 57 3.530 -10.133 7.943 1.00 0.00 C ATOM 793 O TYR A 57 4.688 -10.466 7.691 1.00 0.00 O ATOM 794 CB TYR A 57 3.033 -7.813 8.737 1.00 0.00 C ATOM 795 CG TYR A 57 3.934 -7.400 7.595 1.00 0.00 C ATOM 796 CD1 TYR A 57 5.245 -7.003 7.827 1.00 0.00 C ATOM 797 CD2 TYR A 57 3.474 -7.409 6.284 1.00 0.00 C ATOM 798 CE1 TYR A 57 6.071 -6.624 6.787 1.00 0.00 C ATOM 799 CE2 TYR A 57 4.294 -7.033 5.237 1.00 0.00 C ATOM 800 CZ TYR A 57 5.591 -6.641 5.494 1.00 0.00 C ATOM 801 OH TYR A 57 6.411 -6.266 4.455 1.00 0.00 O ATOM 0 H TYR A 57 5.162 -9.700 9.803 1.00 0.00 H new ATOM 0 HA TYR A 57 2.283 -9.631 9.605 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.995 -7.653 8.446 1.00 0.00 H new ATOM 0 HB3 TYR A 57 3.227 -7.167 9.594 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.625 -6.991 8.838 1.00 0.00 H new ATOM 0 HD2 TYR A 57 2.459 -7.715 6.080 1.00 0.00 H new ATOM 0 HE1 TYR A 57 7.087 -6.316 6.985 1.00 0.00 H new ATOM 0 HE2 TYR A 57 3.921 -7.046 4.223 1.00 0.00 H new ATOM 0 HH TYR A 57 5.920 -6.335 3.610 1.00 0.00 H new ATOM 811 N GLU A 58 2.494 -10.488 7.191 1.00 0.00 N ATOM 812 CA GLU A 58 2.663 -11.311 5.998 1.00 0.00 C ATOM 813 C GLU A 58 1.638 -10.937 4.931 1.00 0.00 C ATOM 814 O GLU A 58 0.612 -10.326 5.228 1.00 0.00 O ATOM 815 CB GLU A 58 2.530 -12.793 6.351 1.00 0.00 C ATOM 816 CG GLU A 58 3.843 -13.442 6.758 1.00 0.00 C ATOM 817 CD GLU A 58 4.644 -13.933 5.567 1.00 0.00 C ATOM 818 OE1 GLU A 58 4.499 -13.351 4.473 1.00 0.00 O ATOM 819 OE2 GLU A 58 5.417 -14.901 5.732 1.00 0.00 O ATOM 0 H GLU A 58 1.529 -10.219 7.386 1.00 0.00 H new ATOM 0 HA GLU A 58 3.661 -11.128 5.599 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.813 -12.901 7.165 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.121 -13.327 5.493 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.439 -12.725 7.322 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.639 -14.280 7.424 1.00 0.00 H new ATOM 826 N GLN A 59 1.926 -11.308 3.687 1.00 0.00 N ATOM 827 CA GLN A 59 1.031 -11.011 2.575 1.00 0.00 C ATOM 828 C GLN A 59 0.350 -12.279 2.072 1.00 0.00 C ATOM 829 O GLN A 59 0.990 -13.146 1.475 1.00 0.00 O ATOM 830 CB GLN A 59 1.804 -10.346 1.435 1.00 0.00 C ATOM 831 CG GLN A 59 0.979 -10.155 0.172 1.00 0.00 C ATOM 832 CD GLN A 59 1.830 -10.136 -1.083 1.00 0.00 C ATOM 833 OE1 GLN A 59 3.059 -10.159 -1.014 1.00 0.00 O ATOM 834 NE2 GLN A 59 1.178 -10.092 -2.239 1.00 0.00 N ATOM 0 H GLN A 59 2.772 -11.814 3.424 1.00 0.00 H new ATOM 0 HA GLN A 59 0.263 -10.325 2.932 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.168 -9.375 1.772 1.00 0.00 H new ATOM 0 HB3 GLN A 59 2.680 -10.951 1.199 1.00 0.00 H new ATOM 0 HG2 GLN A 59 0.245 -10.958 0.097 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.423 -9.220 0.244 1.00 0.00 H new ATOM 0 HE21 GLN A 59 0.158 -10.074 -2.249 1.00 0.00 H new ATOM 0 HE22 GLN A 59 1.697 -10.076 -3.117 1.00 0.00 H new ATOM 843 N HIS A 60 -0.953 -12.382 2.316 1.00 0.00 N ATOM 844 CA HIS A 60 -1.722 -13.545 1.887 1.00 0.00 C ATOM 845 C HIS A 60 -1.652 -13.714 0.372 1.00 0.00 C ATOM 846 O HIS A 60 -1.808 -12.760 -0.391 1.00 0.00 O ATOM 847 CB HIS A 60 -3.180 -13.410 2.329 1.00 0.00 C ATOM 848 CG HIS A 60 -3.967 -14.677 2.191 1.00 0.00 C ATOM 849 ND1 HIS A 60 -4.963 -14.845 1.253 1.00 0.00 N ATOM 850 CD2 HIS A 60 -3.898 -15.841 2.878 1.00 0.00 C ATOM 851 CE1 HIS A 60 -5.475 -16.057 1.370 1.00 0.00 C ATOM 852 NE2 HIS A 60 -4.846 -16.682 2.349 1.00 0.00 N ATOM 0 H HIS A 60 -1.498 -11.674 2.808 1.00 0.00 H new ATOM 0 HA HIS A 60 -1.288 -14.429 2.354 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -3.207 -13.086 3.370 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.659 -12.628 1.739 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -3.223 -16.066 3.691 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -6.272 -16.467 0.768 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -5.034 -17.635 2.661 1.00 0.00 H new ATOM 860 N PRO A 61 -1.410 -14.955 -0.075 1.00 0.00 N ATOM 861 CA PRO A 61 -1.313 -15.278 -1.502 1.00 0.00 C ATOM 862 C PRO A 61 -2.659 -15.179 -2.211 1.00 0.00 C ATOM 863 O PRO A 61 -2.733 -14.768 -3.368 1.00 0.00 O ATOM 864 CB PRO A 61 -0.811 -16.724 -1.505 1.00 0.00 C ATOM 865 CG PRO A 61 -1.257 -17.282 -0.197 1.00 0.00 C ATOM 866 CD PRO A 61 -1.213 -16.139 0.778 1.00 0.00 C ATOM 0 HA PRO A 61 -0.661 -14.585 -2.034 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -1.230 -17.287 -2.339 1.00 0.00 H new ATOM 0 HB3 PRO A 61 0.274 -16.766 -1.605 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -2.264 -17.693 -0.271 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -0.604 -18.094 0.124 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -1.994 -16.225 1.533 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -0.261 -16.099 1.307 1.00 0.00 H new ATOM 874 N GLY A 62 -3.722 -15.559 -1.509 1.00 0.00 N ATOM 875 CA GLY A 62 -5.052 -15.506 -2.088 1.00 0.00 C ATOM 876 C GLY A 62 -5.407 -14.123 -2.598 1.00 0.00 C ATOM 877 O GLY A 62 -5.061 -13.761 -3.722 1.00 0.00 O ATOM 0 H GLY A 62 -3.686 -15.903 -0.549 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -5.116 -16.220 -2.909 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -5.783 -15.813 -1.340 1.00 0.00 H new ATOM 881 N ASP A 63 -6.100 -13.349 -1.770 1.00 0.00 N ATOM 882 CA ASP A 63 -6.503 -11.998 -2.143 1.00 0.00 C ATOM 883 C ASP A 63 -5.318 -11.209 -2.691 1.00 0.00 C ATOM 884 O ASP A 63 -5.395 -10.622 -3.769 1.00 0.00 O ATOM 885 CB ASP A 63 -7.103 -11.271 -0.939 1.00 0.00 C ATOM 886 CG ASP A 63 -8.047 -10.157 -1.346 1.00 0.00 C ATOM 887 OD1 ASP A 63 -7.801 -9.525 -2.395 1.00 0.00 O ATOM 888 OD2 ASP A 63 -9.032 -9.919 -0.617 1.00 0.00 O ATOM 0 H ASP A 63 -6.394 -13.634 -0.836 1.00 0.00 H new ATOM 0 HA ASP A 63 -7.259 -12.074 -2.925 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -7.638 -11.987 -0.316 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -6.299 -10.857 -0.330 1.00 0.00 H new ATOM 893 N GLY A 64 -4.221 -11.200 -1.939 1.00 0.00 N ATOM 894 CA GLY A 64 -3.036 -10.479 -2.365 1.00 0.00 C ATOM 895 C GLY A 64 -2.866 -9.162 -1.636 1.00 0.00 C ATOM 896 O GLY A 64 -2.482 -8.157 -2.235 1.00 0.00 O ATOM 0 H GLY A 64 -4.132 -11.679 -1.043 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.156 -11.100 -2.197 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.094 -10.292 -3.437 1.00 0.00 H new ATOM 900 N HIS A 65 -3.153 -9.164 -0.338 1.00 0.00 N ATOM 901 CA HIS A 65 -3.030 -7.958 0.474 1.00 0.00 C ATOM 902 C HIS A 65 -2.105 -8.196 1.664 1.00 0.00 C ATOM 903 O HIS A 65 -1.501 -9.262 1.790 1.00 0.00 O ATOM 904 CB HIS A 65 -4.406 -7.507 0.966 1.00 0.00 C ATOM 905 CG HIS A 65 -5.170 -6.706 -0.043 1.00 0.00 C ATOM 906 ND1 HIS A 65 -4.985 -5.352 -0.225 1.00 0.00 N ATOM 907 CD2 HIS A 65 -6.123 -7.077 -0.929 1.00 0.00 C ATOM 908 CE1 HIS A 65 -5.793 -4.923 -1.178 1.00 0.00 C ATOM 909 NE2 HIS A 65 -6.495 -5.951 -1.622 1.00 0.00 N ATOM 0 H HIS A 65 -3.472 -9.987 0.174 1.00 0.00 H new ATOM 0 HA HIS A 65 -2.599 -7.173 -0.148 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.991 -8.385 1.239 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.282 -6.913 1.871 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -6.518 -8.073 -1.066 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.867 -3.906 -1.534 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -7.199 -5.914 -2.359 1.00 0.00 H new ATOM 917 N PHE A 66 -1.997 -7.197 2.533 1.00 0.00 N ATOM 918 CA PHE A 66 -1.144 -7.296 3.711 1.00 0.00 C ATOM 919 C PHE A 66 -1.982 -7.416 4.981 1.00 0.00 C ATOM 920 O PHE A 66 -2.775 -6.530 5.300 1.00 0.00 O ATOM 921 CB PHE A 66 -0.225 -6.077 3.806 1.00 0.00 C ATOM 922 CG PHE A 66 0.942 -6.131 2.862 1.00 0.00 C ATOM 923 CD1 PHE A 66 1.880 -7.147 2.956 1.00 0.00 C ATOM 924 CD2 PHE A 66 1.101 -5.167 1.880 1.00 0.00 C ATOM 925 CE1 PHE A 66 2.955 -7.200 2.089 1.00 0.00 C ATOM 926 CE2 PHE A 66 2.174 -5.215 1.010 1.00 0.00 C ATOM 927 CZ PHE A 66 3.102 -6.232 1.115 1.00 0.00 C ATOM 0 H PHE A 66 -2.490 -6.309 2.443 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.535 -8.194 3.613 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.806 -5.177 3.602 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.147 -5.991 4.827 1.00 0.00 H new ATOM 0 HD1 PHE A 66 1.770 -7.906 3.716 1.00 0.00 H new ATOM 0 HD2 PHE A 66 0.378 -4.369 1.793 1.00 0.00 H new ATOM 0 HE1 PHE A 66 3.679 -7.997 2.173 1.00 0.00 H new ATOM 0 HE2 PHE A 66 2.286 -4.457 0.249 1.00 0.00 H new ATOM 0 HZ PHE A 66 3.941 -6.270 0.437 1.00 0.00 H new ATOM 937 N TYR A 67 -1.800 -8.517 5.701 1.00 0.00 N ATOM 938 CA TYR A 67 -2.541 -8.755 6.934 1.00 0.00 C ATOM 939 C TYR A 67 -1.598 -9.140 8.070 1.00 0.00 C ATOM 940 O TYR A 67 -0.466 -9.564 7.837 1.00 0.00 O ATOM 941 CB TYR A 67 -3.581 -9.856 6.725 1.00 0.00 C ATOM 942 CG TYR A 67 -4.475 -9.624 5.527 1.00 0.00 C ATOM 943 CD1 TYR A 67 -4.068 -9.993 4.251 1.00 0.00 C ATOM 944 CD2 TYR A 67 -5.726 -9.038 5.672 1.00 0.00 C ATOM 945 CE1 TYR A 67 -4.881 -9.783 3.154 1.00 0.00 C ATOM 946 CE2 TYR A 67 -6.546 -8.825 4.580 1.00 0.00 C ATOM 947 CZ TYR A 67 -6.119 -9.199 3.324 1.00 0.00 C ATOM 948 OH TYR A 67 -6.932 -8.989 2.233 1.00 0.00 O ATOM 0 H TYR A 67 -1.146 -9.259 5.452 1.00 0.00 H new ATOM 0 HA TYR A 67 -3.051 -7.831 7.206 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -3.069 -10.811 6.606 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -4.199 -9.935 7.619 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -3.100 -10.452 4.114 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -6.064 -8.744 6.655 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -4.549 -10.075 2.169 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -7.516 -8.368 4.710 1.00 0.00 H new ATOM 0 HH TYR A 67 -7.769 -8.570 2.524 1.00 0.00 H new ATOM 958 N CYS A 68 -2.074 -8.990 9.302 1.00 0.00 N ATOM 959 CA CYS A 68 -1.276 -9.322 10.476 1.00 0.00 C ATOM 960 C CYS A 68 -1.125 -10.833 10.622 1.00 0.00 C ATOM 961 O CYS A 68 -1.801 -11.604 9.940 1.00 0.00 O ATOM 962 CB CYS A 68 -1.918 -8.738 11.736 1.00 0.00 C ATOM 963 SG CYS A 68 -3.541 -9.457 12.146 1.00 0.00 S ATOM 0 H CYS A 68 -3.009 -8.641 9.513 1.00 0.00 H new ATOM 0 HA CYS A 68 -0.285 -8.887 10.346 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -1.243 -8.889 12.578 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -2.032 -7.662 11.607 1.00 0.00 H new ATOM 0 HG CYS A 68 -4.001 -8.901 13.227 1.00 0.00 H new ATOM 968 N LEU A 69 -0.235 -11.249 11.516 1.00 0.00 N ATOM 969 CA LEU A 69 0.005 -12.669 11.753 1.00 0.00 C ATOM 970 C LEU A 69 -1.070 -13.259 12.658 1.00 0.00 C ATOM 971 O LEU A 69 -0.891 -14.334 13.231 1.00 0.00 O ATOM 972 CB LEU A 69 1.385 -12.875 12.379 1.00 0.00 C ATOM 973 CG LEU A 69 2.547 -12.152 11.697 1.00 0.00 C ATOM 974 CD1 LEU A 69 3.855 -12.448 12.414 1.00 0.00 C ATOM 975 CD2 LEU A 69 2.638 -12.551 10.232 1.00 0.00 C ATOM 0 H LEU A 69 0.332 -10.624 12.089 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.032 -13.184 10.793 1.00 0.00 H new ATOM 0 HB2 LEU A 69 1.342 -12.551 13.419 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.602 -13.943 12.387 1.00 0.00 H new ATOM 0 HG LEU A 69 2.362 -11.079 11.750 1.00 0.00 H new ATOM 0 HD11 LEU A 69 4.670 -11.925 11.914 1.00 0.00 H new ATOM 0 HD12 LEU A 69 3.787 -12.111 13.448 1.00 0.00 H new ATOM 0 HD13 LEU A 69 4.046 -13.521 12.394 1.00 0.00 H new ATOM 0 HD21 LEU A 69 3.471 -12.027 9.763 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.798 -13.627 10.157 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.710 -12.286 9.724 1.00 0.00 H new ATOM 987 N GLN A 70 -2.188 -12.551 12.781 1.00 0.00 N ATOM 988 CA GLN A 70 -3.293 -13.006 13.616 1.00 0.00 C ATOM 989 C GLN A 70 -4.586 -13.090 12.810 1.00 0.00 C ATOM 990 O GLN A 70 -5.517 -13.803 13.184 1.00 0.00 O ATOM 991 CB GLN A 70 -3.481 -12.066 14.808 1.00 0.00 C ATOM 992 CG GLN A 70 -4.621 -12.471 15.728 1.00 0.00 C ATOM 993 CD GLN A 70 -4.220 -13.553 16.711 1.00 0.00 C ATOM 994 OE1 GLN A 70 -3.437 -14.445 16.384 1.00 0.00 O ATOM 995 NE2 GLN A 70 -4.756 -13.480 17.924 1.00 0.00 N ATOM 0 H GLN A 70 -2.352 -11.660 12.313 1.00 0.00 H new ATOM 0 HA GLN A 70 -3.050 -14.003 13.984 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -2.556 -12.032 15.383 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -3.664 -11.057 14.439 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -4.968 -11.596 16.278 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -5.460 -12.823 15.128 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -5.401 -12.723 18.152 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -4.523 -14.181 18.628 1.00 0.00 H new ATOM 1004 N HIS A 71 -4.636 -12.356 11.703 1.00 0.00 N ATOM 1005 CA HIS A 71 -5.814 -12.347 10.844 1.00 0.00 C ATOM 1006 C HIS A 71 -5.505 -12.981 9.491 1.00 0.00 C ATOM 1007 O HIS A 71 -6.410 -13.411 8.774 1.00 0.00 O ATOM 1008 CB HIS A 71 -6.318 -10.917 10.647 1.00 0.00 C ATOM 1009 CG HIS A 71 -7.131 -10.405 11.795 1.00 0.00 C ATOM 1010 ND1 HIS A 71 -7.493 -9.081 11.930 1.00 0.00 N ATOM 1011 CD2 HIS A 71 -7.655 -11.047 12.865 1.00 0.00 C ATOM 1012 CE1 HIS A 71 -8.203 -8.931 13.034 1.00 0.00 C ATOM 1013 NE2 HIS A 71 -8.317 -10.109 13.620 1.00 0.00 N ATOM 0 H HIS A 71 -3.874 -11.760 11.380 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.592 -12.934 11.331 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.464 -10.257 10.495 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -6.920 -10.874 9.739 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -7.569 -12.101 13.085 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -8.620 -8.003 13.396 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -8.815 -10.293 14.491 1.00 0.00 H new ATOM 1021 N LEU A 72 -4.223 -13.036 9.148 1.00 0.00 N ATOM 1022 CA LEU A 72 -3.795 -13.617 7.880 1.00 0.00 C ATOM 1023 C LEU A 72 -4.469 -14.964 7.643 1.00 0.00 C ATOM 1024 O LEU A 72 -4.228 -15.941 8.353 1.00 0.00 O ATOM 1025 CB LEU A 72 -2.274 -13.785 7.862 1.00 0.00 C ATOM 1026 CG LEU A 72 -1.658 -14.173 6.518 1.00 0.00 C ATOM 1027 CD1 LEU A 72 -1.273 -12.931 5.729 1.00 0.00 C ATOM 1028 CD2 LEU A 72 -0.447 -15.072 6.725 1.00 0.00 C ATOM 0 H LEU A 72 -3.462 -12.686 9.730 1.00 0.00 H new ATOM 0 HA LEU A 72 -4.090 -12.938 7.080 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.821 -12.849 8.190 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -2.004 -14.544 8.596 1.00 0.00 H new ATOM 0 HG LEU A 72 -2.402 -14.726 5.945 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.836 -13.227 4.775 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -2.161 -12.325 5.549 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.546 -12.350 6.297 1.00 0.00 H new ATOM 0 HD21 LEU A 72 -0.022 -15.338 5.757 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.301 -14.545 7.317 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.752 -15.978 7.249 1.00 0.00 H new ATOM 1040 N PRO A 73 -5.335 -15.020 6.620 1.00 0.00 N ATOM 1041 CA PRO A 73 -6.060 -16.243 6.263 1.00 0.00 C ATOM 1042 C PRO A 73 -5.144 -17.311 5.675 1.00 0.00 C ATOM 1043 O PRO A 73 -3.948 -17.082 5.493 1.00 0.00 O ATOM 1044 CB PRO A 73 -7.067 -15.765 5.213 1.00 0.00 C ATOM 1045 CG PRO A 73 -6.446 -14.548 4.620 1.00 0.00 C ATOM 1046 CD PRO A 73 -5.671 -13.895 5.732 1.00 0.00 C ATOM 0 HA PRO A 73 -6.520 -16.712 7.133 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -7.242 -16.529 4.456 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -8.032 -15.537 5.665 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -5.791 -14.810 3.789 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -7.207 -13.874 4.226 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.776 -13.396 5.359 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -6.266 -13.140 6.247 1.00 0.00 H new ATOM 1054 N GLN A 74 -5.712 -18.475 5.379 1.00 0.00 N ATOM 1055 CA GLN A 74 -4.944 -19.577 4.811 1.00 0.00 C ATOM 1056 C GLN A 74 -5.846 -20.517 4.018 1.00 0.00 C ATOM 1057 O GLN A 74 -6.624 -21.280 4.591 1.00 0.00 O ATOM 1058 CB GLN A 74 -4.229 -20.352 5.919 1.00 0.00 C ATOM 1059 CG GLN A 74 -2.822 -19.852 6.201 1.00 0.00 C ATOM 1060 CD GLN A 74 -2.170 -20.569 7.367 1.00 0.00 C ATOM 1061 OE1 GLN A 74 -1.617 -21.658 7.211 1.00 0.00 O ATOM 1062 NE2 GLN A 74 -2.232 -19.960 8.545 1.00 0.00 N ATOM 0 H GLN A 74 -6.701 -18.680 5.523 1.00 0.00 H new ATOM 0 HA GLN A 74 -4.201 -19.157 4.133 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -4.818 -20.288 6.834 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -4.183 -21.405 5.642 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -2.208 -19.983 5.310 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -2.856 -18.783 6.410 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -2.700 -19.058 8.629 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -1.811 -20.394 9.366 1.00 0.00 H new