USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=14 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 140:sc= 2.38 USER MOD Set 1.2: A 48 CYS SG : rot -54:sc= -0.386 USER MOD Set 1.3: A 68 CYS SG : rot -138:sc= -0.817 USER MOD Set 1.4: A 71 HIS : no HD1:sc= -10! C(o=-8.8!,f=-12!) USER MOD Set 2.1: A 65 HIS : no HD1:sc= -0.321 X(o=-0.43,f=-0.11) USER MOD Set 2.2: A 67 TYR OH : rot -110:sc= -0.105 USER MOD Set 3.1: A 34 ASN : amide:sc= 0 K(o=-0.015,f=-1.3) USER MOD Set 3.2: A 59 GLN : amide:sc= -0.0149 K(o=-0.015,f=-1.9) USER MOD Set 4.1: A 18 CYS SG : rot 150:sc= -2.19 USER MOD Set 4.2: A 21 CYS SG : rot -34:sc= -0.951 USER MOD Set 4.3: A 39 HIS : no HD1:sc= -4.23! C(o=-7.5!,f=-13!) USER MOD Set 4.4: A 42 CYS SG : rot 180:sc= -0.169 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 99:sc= 0.954 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= 0.258 USER MOD Single : A 46 HIS : no HD1:sc= -3.6! K(o=-3.6!,f=-1.8) 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 60 HIS : no HE2:sc= -4.29! C(o=-4.3!,f=-5.7!) USER MOD Single : A 70 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 74 GLN : amide:sc= -0.0258 K(o=-0.026,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 166 N ASP A 16 7.839 10.210 -3.533 1.00 0.00 N ATOM 167 CA ASP A 16 8.245 9.968 -2.153 1.00 0.00 C ATOM 168 C ASP A 16 7.108 10.289 -1.188 1.00 0.00 C ATOM 169 O ASP A 16 7.317 10.930 -0.157 1.00 0.00 O ATOM 170 CB ASP A 16 9.476 10.808 -1.807 1.00 0.00 C ATOM 171 CG ASP A 16 10.670 10.472 -2.680 1.00 0.00 C ATOM 172 OD1 ASP A 16 10.806 11.084 -3.759 1.00 0.00 O ATOM 173 OD2 ASP A 16 11.467 9.596 -2.283 1.00 0.00 O ATOM 0 HA ASP A 16 8.495 8.912 -2.053 1.00 0.00 H new ATOM 0 HB2 ASP A 16 9.234 11.865 -1.918 1.00 0.00 H new ATOM 0 HB3 ASP A 16 9.738 10.649 -0.761 1.00 0.00 H new ATOM 178 N LEU A 17 5.906 9.839 -1.528 1.00 0.00 N ATOM 179 CA LEU A 17 4.734 10.079 -0.692 1.00 0.00 C ATOM 180 C LEU A 17 3.973 8.782 -0.438 1.00 0.00 C ATOM 181 O LEU A 17 3.703 8.016 -1.364 1.00 0.00 O ATOM 182 CB LEU A 17 3.812 11.104 -1.354 1.00 0.00 C ATOM 183 CG LEU A 17 4.484 12.376 -1.872 1.00 0.00 C ATOM 184 CD1 LEU A 17 3.521 13.176 -2.735 1.00 0.00 C ATOM 185 CD2 LEU A 17 4.992 13.221 -0.713 1.00 0.00 C ATOM 0 H LEU A 17 5.716 9.306 -2.377 1.00 0.00 H new ATOM 0 HA LEU A 17 5.075 10.472 0.266 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.304 10.620 -2.188 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.044 11.390 -0.635 1.00 0.00 H new ATOM 0 HG LEU A 17 5.337 12.088 -2.487 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.017 14.077 -3.094 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.207 12.571 -3.586 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.648 13.453 -2.145 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.467 14.122 -1.101 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.156 13.499 -0.071 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.717 12.648 -0.135 1.00 0.00 H new ATOM 197 N CYS A 18 3.626 8.543 0.822 1.00 0.00 N ATOM 198 CA CYS A 18 2.894 7.340 1.200 1.00 0.00 C ATOM 199 C CYS A 18 1.879 6.961 0.125 1.00 0.00 C ATOM 200 O CYS A 18 1.397 7.817 -0.617 1.00 0.00 O ATOM 201 CB CYS A 18 2.182 7.550 2.537 1.00 0.00 C ATOM 202 SG CYS A 18 0.758 6.445 2.803 1.00 0.00 S ATOM 0 H CYS A 18 3.840 9.167 1.600 1.00 0.00 H new ATOM 0 HA CYS A 18 3.611 6.525 1.302 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.899 7.403 3.345 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.842 8.584 2.597 1.00 0.00 H new ATOM 0 HG CYS A 18 0.619 6.215 4.075 1.00 0.00 H new ATOM 207 N ALA A 19 1.560 5.674 0.047 1.00 0.00 N ATOM 208 CA ALA A 19 0.601 5.182 -0.934 1.00 0.00 C ATOM 209 C ALA A 19 -0.832 5.424 -0.472 1.00 0.00 C ATOM 210 O ALA A 19 -1.675 5.882 -1.244 1.00 0.00 O ATOM 211 CB ALA A 19 0.829 3.701 -1.199 1.00 0.00 C ATOM 0 H ALA A 19 1.952 4.952 0.652 1.00 0.00 H new ATOM 0 HA ALA A 19 0.754 5.734 -1.862 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.106 3.347 -1.934 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.838 3.551 -1.582 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.707 3.142 -0.271 1.00 0.00 H new ATOM 217 N LEU A 20 -1.101 5.114 0.791 1.00 0.00 N ATOM 218 CA LEU A 20 -2.433 5.298 1.356 1.00 0.00 C ATOM 219 C LEU A 20 -2.919 6.729 1.152 1.00 0.00 C ATOM 220 O LEU A 20 -3.855 6.976 0.391 1.00 0.00 O ATOM 221 CB LEU A 20 -2.427 4.957 2.848 1.00 0.00 C ATOM 222 CG LEU A 20 -2.846 3.533 3.213 1.00 0.00 C ATOM 223 CD1 LEU A 20 -1.666 2.582 3.092 1.00 0.00 C ATOM 224 CD2 LEU A 20 -3.426 3.491 4.619 1.00 0.00 C ATOM 0 H LEU A 20 -0.415 4.734 1.443 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.116 4.625 0.838 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.423 5.129 3.235 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.091 5.652 3.362 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.618 3.212 2.514 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.983 1.573 3.356 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.296 2.590 2.067 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -0.871 2.900 3.767 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.719 2.469 4.861 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.676 3.833 5.332 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.299 4.141 4.672 1.00 0.00 H new ATOM 236 N CYS A 21 -2.275 7.670 1.834 1.00 0.00 N ATOM 237 CA CYS A 21 -2.639 9.078 1.727 1.00 0.00 C ATOM 238 C CYS A 21 -1.661 9.825 0.825 1.00 0.00 C ATOM 239 O CYS A 21 -2.068 10.559 -0.075 1.00 0.00 O ATOM 240 CB CYS A 21 -2.668 9.726 3.113 1.00 0.00 C ATOM 241 SG CYS A 21 -1.072 9.674 3.991 1.00 0.00 S ATOM 0 H CYS A 21 -1.498 7.483 2.467 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.633 9.138 1.284 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.980 10.765 3.010 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.422 9.225 3.721 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.442 8.579 3.682 1.00 0.00 H new ATOM 246 N GLY A 22 -0.369 9.632 1.072 1.00 0.00 N ATOM 247 CA GLY A 22 0.646 10.294 0.274 1.00 0.00 C ATOM 248 C GLY A 22 0.896 11.720 0.721 1.00 0.00 C ATOM 249 O GLY A 22 0.822 12.650 -0.082 1.00 0.00 O ATOM 0 H GLY A 22 -0.007 9.029 1.811 1.00 0.00 H new ATOM 0 HA2 GLY A 22 1.576 9.729 0.334 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.339 10.293 -0.772 1.00 0.00 H new ATOM 253 N GLU A 23 1.191 11.893 2.005 1.00 0.00 N ATOM 254 CA GLU A 23 1.450 13.218 2.557 1.00 0.00 C ATOM 255 C GLU A 23 2.940 13.545 2.510 1.00 0.00 C ATOM 256 O GLU A 23 3.359 14.492 1.843 1.00 0.00 O ATOM 257 CB GLU A 23 0.943 13.303 3.998 1.00 0.00 C ATOM 258 CG GLU A 23 -0.570 13.235 4.116 1.00 0.00 C ATOM 259 CD GLU A 23 -1.229 14.592 3.960 1.00 0.00 C ATOM 260 OE1 GLU A 23 -0.901 15.505 4.746 1.00 0.00 O ATOM 261 OE2 GLU A 23 -2.072 14.741 3.051 1.00 0.00 O ATOM 0 H GLU A 23 1.257 11.133 2.682 1.00 0.00 H new ATOM 0 HA GLU A 23 0.916 13.948 1.948 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.381 12.490 4.577 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.292 14.235 4.443 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.960 12.557 3.357 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.837 12.815 5.086 1.00 0.00 H new ATOM 268 N HIS A 24 3.736 12.756 3.225 1.00 0.00 N ATOM 269 CA HIS A 24 5.179 12.961 3.266 1.00 0.00 C ATOM 270 C HIS A 24 5.872 11.806 3.983 1.00 0.00 C ATOM 271 O HIS A 24 5.520 11.463 5.113 1.00 0.00 O ATOM 272 CB HIS A 24 5.509 14.281 3.963 1.00 0.00 C ATOM 273 CG HIS A 24 6.746 14.943 3.439 1.00 0.00 C ATOM 274 ND1 HIS A 24 8.018 14.551 3.797 1.00 0.00 N ATOM 275 CD2 HIS A 24 6.901 15.975 2.577 1.00 0.00 C ATOM 276 CE1 HIS A 24 8.902 15.314 3.180 1.00 0.00 C ATOM 277 NE2 HIS A 24 8.250 16.186 2.433 1.00 0.00 N ATOM 0 H HIS A 24 3.406 11.969 3.784 1.00 0.00 H new ATOM 0 HA HIS A 24 5.544 13.000 2.240 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.666 14.963 3.849 1.00 0.00 H new ATOM 0 HB3 HIS A 24 5.629 14.098 5.031 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.111 16.529 2.093 1.00 0.00 H new ATOM 0 HE1 HIS A 24 9.975 15.238 3.271 1.00 0.00 H new ATOM 0 HE2 HIS A 24 8.679 16.900 1.845 1.00 0.00 H new ATOM 285 N LEU A 25 6.856 11.210 3.320 1.00 0.00 N ATOM 286 CA LEU A 25 7.598 10.092 3.894 1.00 0.00 C ATOM 287 C LEU A 25 8.962 10.549 4.403 1.00 0.00 C ATOM 288 O LEU A 25 9.584 11.441 3.827 1.00 0.00 O ATOM 289 CB LEU A 25 7.774 8.984 2.855 1.00 0.00 C ATOM 290 CG LEU A 25 6.489 8.323 2.355 1.00 0.00 C ATOM 291 CD1 LEU A 25 6.755 7.533 1.083 1.00 0.00 C ATOM 292 CD2 LEU A 25 5.899 7.422 3.431 1.00 0.00 C ATOM 0 H LEU A 25 7.159 11.482 2.385 1.00 0.00 H new ATOM 0 HA LEU A 25 7.027 9.703 4.737 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.303 9.399 1.997 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.414 8.212 3.282 1.00 0.00 H new ATOM 0 HG LEU A 25 5.765 9.106 2.127 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.829 7.070 0.742 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.131 8.203 0.310 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.496 6.759 1.284 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.985 6.960 3.058 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.619 6.645 3.690 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.670 8.015 4.317 1.00 0.00 H new ATOM 304 N TYR A 26 9.421 9.929 5.485 1.00 0.00 N ATOM 305 CA TYR A 26 10.711 10.271 6.072 1.00 0.00 C ATOM 306 C TYR A 26 11.685 9.101 5.968 1.00 0.00 C ATOM 307 O TYR A 26 11.277 7.940 5.923 1.00 0.00 O ATOM 308 CB TYR A 26 10.538 10.675 7.537 1.00 0.00 C ATOM 309 CG TYR A 26 11.778 11.289 8.147 1.00 0.00 C ATOM 310 CD1 TYR A 26 12.395 12.386 7.558 1.00 0.00 C ATOM 311 CD2 TYR A 26 12.332 10.771 9.310 1.00 0.00 C ATOM 312 CE1 TYR A 26 13.529 12.949 8.112 1.00 0.00 C ATOM 313 CE2 TYR A 26 13.465 11.329 9.872 1.00 0.00 C ATOM 314 CZ TYR A 26 14.060 12.417 9.269 1.00 0.00 C ATOM 315 OH TYR A 26 15.188 12.975 9.824 1.00 0.00 O ATOM 0 H TYR A 26 8.919 9.187 5.973 1.00 0.00 H new ATOM 0 HA TYR A 26 11.122 11.113 5.515 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.715 11.386 7.614 1.00 0.00 H new ATOM 0 HB3 TYR A 26 10.255 9.796 8.116 1.00 0.00 H new ATOM 0 HD1 TYR A 26 11.982 12.805 6.653 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.870 9.918 9.784 1.00 0.00 H new ATOM 0 HE1 TYR A 26 13.997 13.801 7.642 1.00 0.00 H new ATOM 0 HE2 TYR A 26 13.882 10.915 10.778 1.00 0.00 H new ATOM 0 HH TYR A 26 15.431 12.483 10.636 1.00 0.00 H new ATOM 325 N VAL A 27 12.976 9.415 5.930 1.00 0.00 N ATOM 326 CA VAL A 27 14.010 8.392 5.833 1.00 0.00 C ATOM 327 C VAL A 27 13.689 7.200 6.728 1.00 0.00 C ATOM 328 O VAL A 27 14.135 6.081 6.474 1.00 0.00 O ATOM 329 CB VAL A 27 15.392 8.952 6.218 1.00 0.00 C ATOM 330 CG1 VAL A 27 15.820 10.035 5.240 1.00 0.00 C ATOM 331 CG2 VAL A 27 15.372 9.485 7.642 1.00 0.00 C ATOM 0 H VAL A 27 13.331 10.371 5.965 1.00 0.00 H new ATOM 0 HA VAL A 27 14.036 8.066 4.793 1.00 0.00 H new ATOM 0 HB VAL A 27 16.120 8.143 6.168 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.799 10.419 5.528 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.876 9.616 4.235 1.00 0.00 H new ATOM 0 HG13 VAL A 27 15.093 10.847 5.255 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.356 9.877 7.898 1.00 0.00 H new ATOM 0 HG22 VAL A 27 14.632 10.282 7.722 1.00 0.00 H new ATOM 0 HG23 VAL A 27 15.113 8.679 8.329 1.00 0.00 H new ATOM 341 N LEU A 28 12.913 7.448 7.777 1.00 0.00 N ATOM 342 CA LEU A 28 12.531 6.395 8.712 1.00 0.00 C ATOM 343 C LEU A 28 11.056 6.037 8.556 1.00 0.00 C ATOM 344 O LEU A 28 10.717 4.980 8.025 1.00 0.00 O ATOM 345 CB LEU A 28 12.811 6.836 10.150 1.00 0.00 C ATOM 346 CG LEU A 28 14.261 6.713 10.619 1.00 0.00 C ATOM 347 CD1 LEU A 28 14.491 7.551 11.866 1.00 0.00 C ATOM 348 CD2 LEU A 28 14.615 5.256 10.880 1.00 0.00 C ATOM 0 H LEU A 28 12.536 8.369 8.002 1.00 0.00 H new ATOM 0 HA LEU A 28 13.127 5.510 8.487 1.00 0.00 H new ATOM 0 HB2 LEU A 28 12.503 7.876 10.256 1.00 0.00 H new ATOM 0 HB3 LEU A 28 12.183 6.247 10.818 1.00 0.00 H new ATOM 0 HG LEU A 28 14.912 7.088 9.829 1.00 0.00 H new ATOM 0 HD11 LEU A 28 15.528 7.451 12.185 1.00 0.00 H new ATOM 0 HD12 LEU A 28 14.278 8.597 11.646 1.00 0.00 H new ATOM 0 HD13 LEU A 28 13.831 7.207 12.663 1.00 0.00 H new ATOM 0 HD21 LEU A 28 15.651 5.187 11.213 1.00 0.00 H new ATOM 0 HD22 LEU A 28 13.958 4.855 11.652 1.00 0.00 H new ATOM 0 HD23 LEU A 28 14.490 4.681 9.962 1.00 0.00 H new ATOM 360 N GLU A 29 10.184 6.927 9.020 1.00 0.00 N ATOM 361 CA GLU A 29 8.746 6.704 8.931 1.00 0.00 C ATOM 362 C GLU A 29 8.393 5.927 7.665 1.00 0.00 C ATOM 363 O GLU A 29 7.503 5.077 7.674 1.00 0.00 O ATOM 364 CB GLU A 29 7.999 8.039 8.947 1.00 0.00 C ATOM 365 CG GLU A 29 8.407 8.952 10.091 1.00 0.00 C ATOM 366 CD GLU A 29 7.344 9.979 10.426 1.00 0.00 C ATOM 367 OE1 GLU A 29 6.156 9.716 10.146 1.00 0.00 O ATOM 368 OE2 GLU A 29 7.699 11.046 10.969 1.00 0.00 O ATOM 0 H GLU A 29 10.448 7.808 9.461 1.00 0.00 H new ATOM 0 HA GLU A 29 8.441 6.114 9.796 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.173 8.554 8.002 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.928 7.846 9.012 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.616 8.349 10.975 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.332 9.465 9.829 1.00 0.00 H new ATOM 375 N ARG A 30 9.098 6.226 6.579 1.00 0.00 N ATOM 376 CA ARG A 30 8.859 5.557 5.306 1.00 0.00 C ATOM 377 C ARG A 30 9.107 4.056 5.425 1.00 0.00 C ATOM 378 O ARG A 30 10.125 3.625 5.969 1.00 0.00 O ATOM 379 CB ARG A 30 9.758 6.149 4.218 1.00 0.00 C ATOM 380 CG ARG A 30 11.139 5.517 4.159 1.00 0.00 C ATOM 381 CD ARG A 30 11.981 6.120 3.046 1.00 0.00 C ATOM 382 NE ARG A 30 11.920 7.579 3.043 1.00 0.00 N ATOM 383 CZ ARG A 30 11.016 8.276 2.363 1.00 0.00 C ATOM 384 NH1 ARG A 30 10.102 7.649 1.635 1.00 0.00 N ATOM 385 NH2 ARG A 30 11.025 9.602 2.410 1.00 0.00 N ATOM 0 H ARG A 30 9.839 6.927 6.555 1.00 0.00 H new ATOM 0 HA ARG A 30 7.816 5.714 5.032 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.271 6.028 3.250 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.865 7.220 4.390 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.645 5.655 5.115 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.042 4.443 4.002 1.00 0.00 H new ATOM 0 HD2 ARG A 30 13.017 5.801 3.161 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.636 5.741 2.084 1.00 0.00 H new ATOM 0 HE ARG A 30 12.609 8.091 3.593 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.092 6.630 1.596 1.00 0.00 H new ATOM 0 HH12 ARG A 30 9.409 8.186 1.114 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.727 10.088 2.969 1.00 0.00 H new ATOM 0 HH22 ARG A 30 10.330 10.136 1.887 1.00 0.00 H new ATOM 399 N LEU A 31 8.171 3.265 4.913 1.00 0.00 N ATOM 400 CA LEU A 31 8.287 1.812 4.962 1.00 0.00 C ATOM 401 C LEU A 31 8.356 1.223 3.557 1.00 0.00 C ATOM 402 O LEU A 31 7.333 1.057 2.891 1.00 0.00 O ATOM 403 CB LEU A 31 7.102 1.211 5.721 1.00 0.00 C ATOM 404 CG LEU A 31 7.316 0.965 7.214 1.00 0.00 C ATOM 405 CD1 LEU A 31 7.655 2.265 7.926 1.00 0.00 C ATOM 406 CD2 LEU A 31 6.082 0.323 7.832 1.00 0.00 C ATOM 0 H LEU A 31 7.323 3.605 4.459 1.00 0.00 H new ATOM 0 HA LEU A 31 9.210 1.564 5.486 1.00 0.00 H new ATOM 0 HB2 LEU A 31 6.246 1.875 5.602 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.838 0.263 5.251 1.00 0.00 H new ATOM 0 HG LEU A 31 8.155 0.280 7.332 1.00 0.00 H new ATOM 0 HD11 LEU A 31 7.804 2.070 8.988 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.568 2.684 7.503 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.837 2.974 7.798 1.00 0.00 H new ATOM 0 HD21 LEU A 31 6.253 0.155 8.895 1.00 0.00 H new ATOM 0 HD22 LEU A 31 5.225 0.983 7.702 1.00 0.00 H new ATOM 0 HD23 LEU A 31 5.884 -0.630 7.342 1.00 0.00 H new ATOM 418 N CYS A 32 9.568 0.908 3.113 1.00 0.00 N ATOM 419 CA CYS A 32 9.771 0.336 1.786 1.00 0.00 C ATOM 420 C CYS A 32 9.194 -1.073 1.707 1.00 0.00 C ATOM 421 O CYS A 32 9.678 -1.992 2.369 1.00 0.00 O ATOM 422 CB CYS A 32 11.261 0.311 1.442 1.00 0.00 C ATOM 423 SG CYS A 32 11.613 0.456 -0.326 1.00 0.00 S ATOM 0 H CYS A 32 10.424 1.039 3.652 1.00 0.00 H new ATOM 0 HA CYS A 32 9.249 0.963 1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.758 1.126 1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.693 -0.619 1.813 1.00 0.00 H new ATOM 0 HG CYS A 32 11.932 1.685 -0.606 1.00 0.00 H new ATOM 429 N VAL A 33 8.155 -1.238 0.895 1.00 0.00 N ATOM 430 CA VAL A 33 7.511 -2.535 0.730 1.00 0.00 C ATOM 431 C VAL A 33 7.286 -2.854 -0.744 1.00 0.00 C ATOM 432 O VAL A 33 6.406 -2.282 -1.386 1.00 0.00 O ATOM 433 CB VAL A 33 6.160 -2.589 1.467 1.00 0.00 C ATOM 434 CG1 VAL A 33 5.561 -3.985 1.383 1.00 0.00 C ATOM 435 CG2 VAL A 33 6.327 -2.158 2.916 1.00 0.00 C ATOM 0 H VAL A 33 7.741 -0.489 0.341 1.00 0.00 H new ATOM 0 HA VAL A 33 8.182 -3.278 1.161 1.00 0.00 H new ATOM 0 HB VAL A 33 5.473 -1.895 0.982 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.607 -4.004 1.909 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.404 -4.251 0.338 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.242 -4.702 1.842 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.363 -2.202 3.422 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.030 -2.825 3.415 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.709 -1.138 2.950 1.00 0.00 H new ATOM 445 N ASN A 34 8.089 -3.771 -1.275 1.00 0.00 N ATOM 446 CA ASN A 34 7.978 -4.166 -2.674 1.00 0.00 C ATOM 447 C ASN A 34 8.070 -2.950 -3.592 1.00 0.00 C ATOM 448 O ASN A 34 7.340 -2.845 -4.576 1.00 0.00 O ATOM 449 CB ASN A 34 6.658 -4.901 -2.915 1.00 0.00 C ATOM 450 CG ASN A 34 6.630 -6.269 -2.260 1.00 0.00 C ATOM 451 OD1 ASN A 34 7.639 -6.737 -1.733 1.00 0.00 O ATOM 452 ND2 ASN A 34 5.471 -6.916 -2.292 1.00 0.00 N ATOM 0 H ASN A 34 8.823 -4.254 -0.757 1.00 0.00 H new ATOM 0 HA ASN A 34 8.807 -4.836 -2.903 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.835 -4.300 -2.529 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.497 -5.011 -3.987 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.391 -7.840 -1.868 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.661 -6.489 -2.740 1.00 0.00 H new ATOM 459 N GLY A 35 8.976 -2.034 -3.262 1.00 0.00 N ATOM 460 CA GLY A 35 9.148 -0.838 -4.066 1.00 0.00 C ATOM 461 C GLY A 35 8.255 0.299 -3.612 1.00 0.00 C ATOM 462 O GLY A 35 8.645 1.466 -3.669 1.00 0.00 O ATOM 0 H GLY A 35 9.593 -2.099 -2.453 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.189 -0.519 -4.019 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.933 -1.071 -5.109 1.00 0.00 H new ATOM 466 N HIS A 36 7.050 -0.039 -3.163 1.00 0.00 N ATOM 467 CA HIS A 36 6.098 0.963 -2.699 1.00 0.00 C ATOM 468 C HIS A 36 6.313 1.274 -1.221 1.00 0.00 C ATOM 469 O HIS A 36 6.445 0.367 -0.398 1.00 0.00 O ATOM 470 CB HIS A 36 4.665 0.481 -2.927 1.00 0.00 C ATOM 471 CG HIS A 36 4.422 -0.039 -4.311 1.00 0.00 C ATOM 472 ND1 HIS A 36 4.858 0.611 -5.446 1.00 0.00 N ATOM 473 CD2 HIS A 36 3.784 -1.153 -4.739 1.00 0.00 C ATOM 474 CE1 HIS A 36 4.498 -0.081 -6.513 1.00 0.00 C ATOM 475 NE2 HIS A 36 3.845 -1.156 -6.111 1.00 0.00 N ATOM 0 H HIS A 36 6.710 -0.999 -3.111 1.00 0.00 H new ATOM 0 HA HIS A 36 6.262 1.876 -3.272 1.00 0.00 H new ATOM 0 HB2 HIS A 36 4.435 -0.304 -2.207 1.00 0.00 H new ATOM 0 HB3 HIS A 36 3.978 1.304 -2.731 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.314 -1.901 -4.117 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.703 0.187 -7.539 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.450 -1.872 -6.720 1.00 0.00 H new ATOM 483 N PHE A 37 6.347 2.560 -0.890 1.00 0.00 N ATOM 484 CA PHE A 37 6.548 2.990 0.489 1.00 0.00 C ATOM 485 C PHE A 37 5.213 3.276 1.169 1.00 0.00 C ATOM 486 O PHE A 37 4.210 3.544 0.507 1.00 0.00 O ATOM 487 CB PHE A 37 7.433 4.238 0.533 1.00 0.00 C ATOM 488 CG PHE A 37 8.830 4.000 0.033 1.00 0.00 C ATOM 489 CD1 PHE A 37 9.078 3.838 -1.320 1.00 0.00 C ATOM 490 CD2 PHE A 37 9.895 3.938 0.918 1.00 0.00 C ATOM 491 CE1 PHE A 37 10.362 3.619 -1.783 1.00 0.00 C ATOM 492 CE2 PHE A 37 11.180 3.720 0.461 1.00 0.00 C ATOM 493 CZ PHE A 37 11.414 3.559 -0.891 1.00 0.00 C ATOM 0 H PHE A 37 6.238 3.323 -1.558 1.00 0.00 H new ATOM 0 HA PHE A 37 7.044 2.182 1.026 1.00 0.00 H new ATOM 0 HB2 PHE A 37 6.970 5.023 -0.065 1.00 0.00 H new ATOM 0 HB3 PHE A 37 7.480 4.604 1.558 1.00 0.00 H new ATOM 0 HD1 PHE A 37 8.258 3.883 -2.022 1.00 0.00 H new ATOM 0 HD2 PHE A 37 9.718 4.061 1.976 1.00 0.00 H new ATOM 0 HE1 PHE A 37 10.542 3.495 -2.841 1.00 0.00 H new ATOM 0 HE2 PHE A 37 12.002 3.675 1.160 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.418 3.387 -1.249 1.00 0.00 H new ATOM 503 N PHE A 38 5.207 3.217 2.497 1.00 0.00 N ATOM 504 CA PHE A 38 3.996 3.468 3.268 1.00 0.00 C ATOM 505 C PHE A 38 4.326 4.147 4.594 1.00 0.00 C ATOM 506 O PHE A 38 5.429 4.001 5.122 1.00 0.00 O ATOM 507 CB PHE A 38 3.249 2.157 3.526 1.00 0.00 C ATOM 508 CG PHE A 38 2.759 1.490 2.272 1.00 0.00 C ATOM 509 CD1 PHE A 38 3.588 0.646 1.552 1.00 0.00 C ATOM 510 CD2 PHE A 38 1.470 1.709 1.815 1.00 0.00 C ATOM 511 CE1 PHE A 38 3.140 0.030 0.398 1.00 0.00 C ATOM 512 CE2 PHE A 38 1.016 1.095 0.662 1.00 0.00 C ATOM 513 CZ PHE A 38 1.853 0.256 -0.048 1.00 0.00 C ATOM 0 H PHE A 38 6.028 2.997 3.061 1.00 0.00 H new ATOM 0 HA PHE A 38 3.358 4.134 2.688 1.00 0.00 H new ATOM 0 HB2 PHE A 38 3.908 1.471 4.059 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.399 2.355 4.179 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.596 0.467 1.896 1.00 0.00 H new ATOM 0 HD2 PHE A 38 0.813 2.366 2.365 1.00 0.00 H new ATOM 0 HE1 PHE A 38 3.796 -0.627 -0.154 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.008 1.271 0.317 1.00 0.00 H new ATOM 0 HZ PHE A 38 1.501 -0.222 -0.950 1.00 0.00 H new ATOM 523 N HIS A 39 3.362 4.891 5.127 1.00 0.00 N ATOM 524 CA HIS A 39 3.549 5.594 6.392 1.00 0.00 C ATOM 525 C HIS A 39 3.604 4.611 7.557 1.00 0.00 C ATOM 526 O HIS A 39 2.843 3.643 7.601 1.00 0.00 O ATOM 527 CB HIS A 39 2.421 6.602 6.612 1.00 0.00 C ATOM 528 CG HIS A 39 2.657 7.921 5.944 1.00 0.00 C ATOM 529 ND1 HIS A 39 1.647 8.667 5.373 1.00 0.00 N ATOM 530 CD2 HIS A 39 3.796 8.628 5.759 1.00 0.00 C ATOM 531 CE1 HIS A 39 2.156 9.775 4.864 1.00 0.00 C ATOM 532 NE2 HIS A 39 3.458 9.776 5.086 1.00 0.00 N ATOM 0 H HIS A 39 2.444 5.023 4.703 1.00 0.00 H new ATOM 0 HA HIS A 39 4.498 6.128 6.345 1.00 0.00 H new ATOM 0 HB2 HIS A 39 1.488 6.178 6.240 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.293 6.764 7.682 1.00 0.00 H new ATOM 0 HD2 HIS A 39 4.787 8.342 6.081 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.602 10.548 4.353 1.00 0.00 H new ATOM 0 HE2 HIS A 39 4.107 10.510 4.803 1.00 0.00 H new ATOM 540 N ARG A 40 4.508 4.864 8.497 1.00 0.00 N ATOM 541 CA ARG A 40 4.662 4.000 9.661 1.00 0.00 C ATOM 542 C ARG A 40 3.347 3.877 10.425 1.00 0.00 C ATOM 543 O ARG A 40 3.183 2.987 11.260 1.00 0.00 O ATOM 544 CB ARG A 40 5.752 4.545 10.586 1.00 0.00 C ATOM 545 CG ARG A 40 6.562 3.460 11.278 1.00 0.00 C ATOM 546 CD ARG A 40 5.980 3.112 12.639 1.00 0.00 C ATOM 547 NE ARG A 40 6.723 2.040 13.294 1.00 0.00 N ATOM 548 CZ ARG A 40 6.732 1.848 14.609 1.00 0.00 C ATOM 549 NH1 ARG A 40 6.040 2.653 15.404 1.00 0.00 N ATOM 550 NH2 ARG A 40 7.433 0.850 15.131 1.00 0.00 N ATOM 0 H ARG A 40 5.145 5.660 8.475 1.00 0.00 H new ATOM 0 HA ARG A 40 4.953 3.010 9.311 1.00 0.00 H new ATOM 0 HB2 ARG A 40 6.426 5.176 10.007 1.00 0.00 H new ATOM 0 HB3 ARG A 40 5.291 5.180 11.342 1.00 0.00 H new ATOM 0 HG2 ARG A 40 6.586 2.568 10.652 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.593 3.794 11.397 1.00 0.00 H new ATOM 0 HD2 ARG A 40 5.987 3.998 13.274 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.939 2.812 12.522 1.00 0.00 H new ATOM 0 HE ARG A 40 7.265 1.403 12.710 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.499 3.421 15.006 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.048 2.504 16.413 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.966 0.229 14.523 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.439 0.704 16.141 1.00 0.00 H new ATOM 564 N SER A 41 2.413 4.777 10.134 1.00 0.00 N ATOM 565 CA SER A 41 1.114 4.771 10.797 1.00 0.00 C ATOM 566 C SER A 41 0.057 4.113 9.915 1.00 0.00 C ATOM 567 O SER A 41 -0.694 3.248 10.367 1.00 0.00 O ATOM 568 CB SER A 41 0.688 6.200 11.142 1.00 0.00 C ATOM 569 OG SER A 41 -0.347 6.204 12.109 1.00 0.00 O ATOM 0 H SER A 41 2.531 5.519 9.444 1.00 0.00 H new ATOM 0 HA SER A 41 1.206 4.194 11.717 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.545 6.757 11.520 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.349 6.710 10.240 1.00 0.00 H new ATOM 0 HG SER A 41 -0.600 7.128 12.314 1.00 0.00 H new ATOM 575 N CYS A 42 0.004 4.529 8.654 1.00 0.00 N ATOM 576 CA CYS A 42 -0.959 3.982 7.707 1.00 0.00 C ATOM 577 C CYS A 42 -0.817 2.466 7.601 1.00 0.00 C ATOM 578 O CYS A 42 -1.794 1.729 7.731 1.00 0.00 O ATOM 579 CB CYS A 42 -0.772 4.621 6.330 1.00 0.00 C ATOM 580 SG CYS A 42 -1.348 6.346 6.226 1.00 0.00 S ATOM 0 H CYS A 42 0.618 5.244 8.264 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.960 4.211 8.072 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.285 4.586 6.065 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.306 4.026 5.589 1.00 0.00 H new ATOM 0 HG CYS A 42 -1.146 6.799 5.025 1.00 0.00 H new ATOM 585 N PHE A 43 0.408 2.008 7.363 1.00 0.00 N ATOM 586 CA PHE A 43 0.679 0.581 7.238 1.00 0.00 C ATOM 587 C PHE A 43 0.006 -0.201 8.362 1.00 0.00 C ATOM 588 O PHE A 43 0.568 -0.361 9.445 1.00 0.00 O ATOM 589 CB PHE A 43 2.188 0.323 7.255 1.00 0.00 C ATOM 590 CG PHE A 43 2.574 -1.014 6.691 1.00 0.00 C ATOM 591 CD1 PHE A 43 2.053 -1.447 5.482 1.00 0.00 C ATOM 592 CD2 PHE A 43 3.459 -1.837 7.368 1.00 0.00 C ATOM 593 CE1 PHE A 43 2.406 -2.677 4.961 1.00 0.00 C ATOM 594 CE2 PHE A 43 3.816 -3.068 6.851 1.00 0.00 C ATOM 595 CZ PHE A 43 3.290 -3.488 5.645 1.00 0.00 C ATOM 0 H PHE A 43 1.228 2.604 7.253 1.00 0.00 H new ATOM 0 HA PHE A 43 0.270 0.241 6.287 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.689 1.107 6.686 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.549 0.393 8.281 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.363 -0.816 4.941 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.875 -1.513 8.311 1.00 0.00 H new ATOM 0 HE1 PHE A 43 1.991 -3.004 4.019 1.00 0.00 H new ATOM 0 HE2 PHE A 43 4.506 -3.701 7.390 1.00 0.00 H new ATOM 0 HZ PHE A 43 3.569 -4.448 5.238 1.00 0.00 H new ATOM 605 N ARG A 44 -1.203 -0.686 8.095 1.00 0.00 N ATOM 606 CA ARG A 44 -1.955 -1.450 9.083 1.00 0.00 C ATOM 607 C ARG A 44 -2.666 -2.632 8.431 1.00 0.00 C ATOM 608 O ARG A 44 -2.733 -2.730 7.205 1.00 0.00 O ATOM 609 CB ARG A 44 -2.975 -0.552 9.785 1.00 0.00 C ATOM 610 CG ARG A 44 -2.343 0.549 10.621 1.00 0.00 C ATOM 611 CD ARG A 44 -3.358 1.620 10.991 1.00 0.00 C ATOM 612 NE ARG A 44 -2.728 2.775 11.625 1.00 0.00 N ATOM 613 CZ ARG A 44 -3.398 3.851 12.023 1.00 0.00 C ATOM 614 NH1 ARG A 44 -4.711 3.918 11.854 1.00 0.00 N ATOM 615 NH2 ARG A 44 -2.754 4.862 12.591 1.00 0.00 N ATOM 0 H ARG A 44 -1.682 -0.563 7.203 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.250 -1.834 9.821 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.625 -0.100 9.036 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.607 -1.166 10.426 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.918 0.120 11.528 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.521 1.001 10.067 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.888 1.943 10.095 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.102 1.197 11.666 1.00 0.00 H new ATOM 0 HE ARG A 44 -1.719 2.754 11.770 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.209 3.142 11.418 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.223 4.745 12.160 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -1.744 4.814 12.722 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.269 5.688 12.896 1.00 0.00 H new ATOM 629 N CYS A 45 -3.195 -3.527 9.258 1.00 0.00 N ATOM 630 CA CYS A 45 -3.900 -4.703 8.763 1.00 0.00 C ATOM 631 C CYS A 45 -5.028 -4.303 7.816 1.00 0.00 C ATOM 632 O CYS A 45 -5.453 -3.147 7.793 1.00 0.00 O ATOM 633 CB CYS A 45 -4.465 -5.515 9.931 1.00 0.00 C ATOM 634 SG CYS A 45 -5.120 -7.146 9.454 1.00 0.00 S ATOM 0 H CYS A 45 -3.149 -3.460 10.275 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.187 -5.317 8.213 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.681 -5.654 10.676 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.260 -4.941 10.408 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.791 -8.026 10.353 1.00 0.00 H new ATOM 639 N HIS A 46 -5.508 -5.266 7.035 1.00 0.00 N ATOM 640 CA HIS A 46 -6.587 -5.014 6.087 1.00 0.00 C ATOM 641 C HIS A 46 -7.925 -5.490 6.647 1.00 0.00 C ATOM 642 O HIS A 46 -8.962 -5.369 5.994 1.00 0.00 O ATOM 643 CB HIS A 46 -6.300 -5.713 4.758 1.00 0.00 C ATOM 644 CG HIS A 46 -7.437 -5.643 3.786 1.00 0.00 C ATOM 645 ND1 HIS A 46 -7.492 -4.729 2.755 1.00 0.00 N ATOM 646 CD2 HIS A 46 -8.567 -6.383 3.691 1.00 0.00 C ATOM 647 CE1 HIS A 46 -8.607 -4.907 2.070 1.00 0.00 C ATOM 648 NE2 HIS A 46 -9.277 -5.905 2.617 1.00 0.00 N ATOM 0 H HIS A 46 -5.167 -6.227 7.040 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.645 -3.939 5.918 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -5.417 -5.264 4.304 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.062 -6.759 4.951 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -8.856 -7.197 4.339 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -8.918 -4.334 1.209 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -10.176 -6.263 2.294 1.00 0.00 H new ATOM 656 N THR A 47 -7.894 -6.032 7.860 1.00 0.00 N ATOM 657 CA THR A 47 -9.102 -6.528 8.507 1.00 0.00 C ATOM 658 C THR A 47 -9.326 -5.845 9.851 1.00 0.00 C ATOM 659 O THR A 47 -10.454 -5.498 10.202 1.00 0.00 O ATOM 660 CB THR A 47 -9.039 -8.052 8.722 1.00 0.00 C ATOM 661 OG1 THR A 47 -9.198 -8.730 7.471 1.00 0.00 O ATOM 662 CG2 THR A 47 -10.120 -8.506 9.692 1.00 0.00 C ATOM 0 H THR A 47 -7.045 -6.139 8.415 1.00 0.00 H new ATOM 0 HA THR A 47 -9.934 -6.297 7.842 1.00 0.00 H new ATOM 0 HB THR A 47 -8.065 -8.298 9.146 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.155 -9.698 7.616 1.00 0.00 H new ATOM 0 HG21 THR A 47 -10.056 -9.586 9.829 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.979 -8.010 10.652 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.100 -8.248 9.291 1.00 0.00 H new ATOM 670 N CYS A 48 -8.245 -5.653 10.599 1.00 0.00 N ATOM 671 CA CYS A 48 -8.323 -5.011 11.906 1.00 0.00 C ATOM 672 C CYS A 48 -7.635 -3.649 11.884 1.00 0.00 C ATOM 673 O CYS A 48 -7.684 -2.903 12.861 1.00 0.00 O ATOM 674 CB CYS A 48 -7.683 -5.900 12.974 1.00 0.00 C ATOM 675 SG CYS A 48 -5.920 -6.258 12.686 1.00 0.00 S ATOM 0 H CYS A 48 -7.304 -5.933 10.322 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.375 -4.864 12.149 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.791 -5.417 13.945 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.230 -6.841 13.024 1.00 0.00 H new ATOM 0 HG CYS A 48 -5.768 -6.762 11.497 1.00 0.00 H new ATOM 680 N GLU A 49 -6.995 -3.333 10.762 1.00 0.00 N ATOM 681 CA GLU A 49 -6.297 -2.061 10.614 1.00 0.00 C ATOM 682 C GLU A 49 -5.357 -1.816 11.791 1.00 0.00 C ATOM 683 O GLU A 49 -5.378 -0.749 12.404 1.00 0.00 O ATOM 684 CB GLU A 49 -7.302 -0.913 10.503 1.00 0.00 C ATOM 685 CG GLU A 49 -8.306 -1.089 9.375 1.00 0.00 C ATOM 686 CD GLU A 49 -9.613 -0.368 9.640 1.00 0.00 C ATOM 687 OE1 GLU A 49 -10.062 -0.360 10.805 1.00 0.00 O ATOM 688 OE2 GLU A 49 -10.187 0.189 8.681 1.00 0.00 O ATOM 0 H GLU A 49 -6.946 -3.940 9.943 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.704 -2.105 9.701 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.841 -0.820 11.446 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.759 0.020 10.353 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -7.872 -0.718 8.446 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -8.504 -2.151 9.232 1.00 0.00 H new ATOM 695 N ALA A 50 -4.534 -2.813 12.100 1.00 0.00 N ATOM 696 CA ALA A 50 -3.585 -2.706 13.201 1.00 0.00 C ATOM 697 C ALA A 50 -2.180 -2.407 12.689 1.00 0.00 C ATOM 698 O ALA A 50 -1.749 -2.954 11.673 1.00 0.00 O ATOM 699 CB ALA A 50 -3.587 -3.985 14.026 1.00 0.00 C ATOM 0 H ALA A 50 -4.506 -3.703 11.603 1.00 0.00 H new ATOM 0 HA ALA A 50 -3.896 -1.876 13.836 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -2.874 -3.891 14.845 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.584 -4.155 14.431 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.304 -4.826 13.393 1.00 0.00 H new ATOM 705 N THR A 51 -1.469 -1.536 13.397 1.00 0.00 N ATOM 706 CA THR A 51 -0.114 -1.163 13.013 1.00 0.00 C ATOM 707 C THR A 51 0.739 -2.397 12.738 1.00 0.00 C ATOM 708 O THR A 51 1.237 -3.038 13.665 1.00 0.00 O ATOM 709 CB THR A 51 0.567 -0.315 14.104 1.00 0.00 C ATOM 710 OG1 THR A 51 -0.275 0.786 14.465 1.00 0.00 O ATOM 711 CG2 THR A 51 1.913 0.206 13.624 1.00 0.00 C ATOM 0 H THR A 51 -1.810 -1.075 14.241 1.00 0.00 H new ATOM 0 HA THR A 51 -0.196 -0.570 12.102 1.00 0.00 H new ATOM 0 HB THR A 51 0.731 -0.948 14.976 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.164 1.319 15.160 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.374 0.802 14.412 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.562 -0.635 13.378 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.769 0.825 12.738 1.00 0.00 H new ATOM 719 N LEU A 52 0.903 -2.724 11.462 1.00 0.00 N ATOM 720 CA LEU A 52 1.697 -3.882 11.065 1.00 0.00 C ATOM 721 C LEU A 52 3.184 -3.628 11.296 1.00 0.00 C ATOM 722 O LEU A 52 3.856 -3.018 10.464 1.00 0.00 O ATOM 723 CB LEU A 52 1.448 -4.216 9.593 1.00 0.00 C ATOM 724 CG LEU A 52 0.001 -4.528 9.212 1.00 0.00 C ATOM 725 CD1 LEU A 52 -0.127 -4.710 7.707 1.00 0.00 C ATOM 726 CD2 LEU A 52 -0.488 -5.770 9.944 1.00 0.00 C ATOM 0 H LEU A 52 0.497 -2.204 10.684 1.00 0.00 H new ATOM 0 HA LEU A 52 1.392 -4.729 11.680 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.789 -3.376 8.988 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.066 -5.073 9.326 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.623 -3.685 9.511 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.164 -4.931 7.454 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.182 -3.795 7.202 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.509 -5.534 7.385 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.520 -5.977 9.660 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.139 -6.620 9.677 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.434 -5.603 11.020 1.00 0.00 H new ATOM 738 N TRP A 53 3.690 -4.101 12.429 1.00 0.00 N ATOM 739 CA TRP A 53 5.098 -3.927 12.768 1.00 0.00 C ATOM 740 C TRP A 53 5.989 -4.707 11.808 1.00 0.00 C ATOM 741 O TRP A 53 5.569 -5.684 11.188 1.00 0.00 O ATOM 742 CB TRP A 53 5.357 -4.380 14.206 1.00 0.00 C ATOM 743 CG TRP A 53 4.218 -4.087 15.135 1.00 0.00 C ATOM 744 CD1 TRP A 53 3.093 -4.840 15.316 1.00 0.00 C ATOM 745 CD2 TRP A 53 4.094 -2.960 16.009 1.00 0.00 C ATOM 746 NE1 TRP A 53 2.277 -4.248 16.250 1.00 0.00 N ATOM 747 CE2 TRP A 53 2.869 -3.094 16.691 1.00 0.00 C ATOM 748 CE3 TRP A 53 4.900 -1.851 16.284 1.00 0.00 C ATOM 749 CZ2 TRP A 53 2.432 -2.161 17.627 1.00 0.00 C ATOM 750 CZ3 TRP A 53 4.464 -0.925 17.213 1.00 0.00 C ATOM 751 CH2 TRP A 53 3.240 -1.085 17.876 1.00 0.00 C ATOM 0 H TRP A 53 3.147 -4.608 13.128 1.00 0.00 H new ATOM 0 HA TRP A 53 5.340 -2.868 12.679 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.555 -5.452 14.212 1.00 0.00 H new ATOM 0 HB3 TRP A 53 6.256 -3.888 14.578 1.00 0.00 H new ATOM 0 HD1 TRP A 53 2.877 -5.764 14.801 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.376 -4.609 16.564 1.00 0.00 H new ATOM 0 HE3 TRP A 53 5.846 -1.720 15.780 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 1.489 -2.282 18.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.077 -0.063 17.432 1.00 0.00 H new ATOM 0 HH2 TRP A 53 2.928 -0.345 18.598 1.00 0.00 H new ATOM 762 N PRO A 54 7.250 -4.267 11.680 1.00 0.00 N ATOM 763 CA PRO A 54 8.227 -4.911 10.797 1.00 0.00 C ATOM 764 C PRO A 54 8.654 -6.283 11.307 1.00 0.00 C ATOM 765 O PRO A 54 9.658 -6.837 10.861 1.00 0.00 O ATOM 766 CB PRO A 54 9.413 -3.942 10.814 1.00 0.00 C ATOM 767 CG PRO A 54 9.293 -3.219 12.111 1.00 0.00 C ATOM 768 CD PRO A 54 7.819 -3.108 12.389 1.00 0.00 C ATOM 0 HA PRO A 54 7.820 -5.092 9.802 1.00 0.00 H new ATOM 0 HB2 PRO A 54 10.361 -4.475 10.744 1.00 0.00 H new ATOM 0 HB3 PRO A 54 9.373 -3.252 9.971 1.00 0.00 H new ATOM 0 HG2 PRO A 54 9.801 -3.762 12.909 1.00 0.00 H new ATOM 0 HG3 PRO A 54 9.754 -2.233 12.052 1.00 0.00 H new ATOM 0 HD2 PRO A 54 7.608 -3.147 13.458 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.410 -2.169 12.017 1.00 0.00 H new ATOM 776 N GLY A 55 7.883 -6.827 12.244 1.00 0.00 N ATOM 777 CA GLY A 55 8.198 -8.131 12.798 1.00 0.00 C ATOM 778 C GLY A 55 6.963 -8.875 13.267 1.00 0.00 C ATOM 779 O GLY A 55 7.038 -9.710 14.168 1.00 0.00 O ATOM 0 H GLY A 55 7.047 -6.388 12.629 1.00 0.00 H new ATOM 0 HA2 GLY A 55 8.714 -8.727 12.045 1.00 0.00 H new ATOM 0 HA3 GLY A 55 8.886 -8.010 13.635 1.00 0.00 H new ATOM 783 N GLY A 56 5.822 -8.570 12.657 1.00 0.00 N ATOM 784 CA GLY A 56 4.582 -9.223 13.032 1.00 0.00 C ATOM 785 C GLY A 56 3.497 -9.051 11.988 1.00 0.00 C ATOM 786 O GLY A 56 2.371 -8.669 12.309 1.00 0.00 O ATOM 0 H GLY A 56 5.734 -7.882 11.909 1.00 0.00 H new ATOM 0 HA2 GLY A 56 4.767 -10.286 13.187 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.235 -8.818 13.982 1.00 0.00 H new ATOM 790 N TYR A 57 3.835 -9.332 10.734 1.00 0.00 N ATOM 791 CA TYR A 57 2.882 -9.202 9.639 1.00 0.00 C ATOM 792 C TYR A 57 3.302 -10.058 8.447 1.00 0.00 C ATOM 793 O TYR A 57 4.448 -10.494 8.357 1.00 0.00 O ATOM 794 CB TYR A 57 2.760 -7.738 9.212 1.00 0.00 C ATOM 795 CG TYR A 57 3.811 -7.309 8.213 1.00 0.00 C ATOM 796 CD1 TYR A 57 5.119 -7.065 8.612 1.00 0.00 C ATOM 797 CD2 TYR A 57 3.495 -7.149 6.869 1.00 0.00 C ATOM 798 CE1 TYR A 57 6.082 -6.672 7.704 1.00 0.00 C ATOM 799 CE2 TYR A 57 4.452 -6.757 5.953 1.00 0.00 C ATOM 800 CZ TYR A 57 5.744 -6.520 6.375 1.00 0.00 C ATOM 801 OH TYR A 57 6.701 -6.130 5.466 1.00 0.00 O ATOM 0 H TYR A 57 4.762 -9.651 10.451 1.00 0.00 H new ATOM 0 HA TYR A 57 1.912 -9.553 9.992 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.772 -7.575 8.780 1.00 0.00 H new ATOM 0 HB3 TYR A 57 2.830 -7.104 10.096 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.388 -7.185 9.651 1.00 0.00 H new ATOM 0 HD2 TYR A 57 2.485 -7.334 6.535 1.00 0.00 H new ATOM 0 HE1 TYR A 57 7.094 -6.485 8.032 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.190 -6.637 4.912 1.00 0.00 H new ATOM 0 HH TYR A 57 6.300 -6.071 4.574 1.00 0.00 H new ATOM 811 N GLU A 58 2.363 -10.292 7.535 1.00 0.00 N ATOM 812 CA GLU A 58 2.635 -11.095 6.349 1.00 0.00 C ATOM 813 C GLU A 58 1.718 -10.693 5.197 1.00 0.00 C ATOM 814 O GLU A 58 0.620 -10.182 5.415 1.00 0.00 O ATOM 815 CB GLU A 58 2.458 -12.582 6.661 1.00 0.00 C ATOM 816 CG GLU A 58 3.733 -13.261 7.134 1.00 0.00 C ATOM 817 CD GLU A 58 4.702 -13.536 6.001 1.00 0.00 C ATOM 818 OE1 GLU A 58 4.955 -12.613 5.199 1.00 0.00 O ATOM 819 OE2 GLU A 58 5.208 -14.674 5.917 1.00 0.00 O ATOM 0 H GLU A 58 1.409 -9.937 7.595 1.00 0.00 H new ATOM 0 HA GLU A 58 3.667 -10.914 6.049 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.691 -12.695 7.427 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.095 -13.091 5.768 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.220 -12.632 7.879 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.479 -14.200 7.626 1.00 0.00 H new ATOM 826 N GLN A 59 2.178 -10.927 3.973 1.00 0.00 N ATOM 827 CA GLN A 59 1.400 -10.589 2.787 1.00 0.00 C ATOM 828 C GLN A 59 0.866 -11.846 2.109 1.00 0.00 C ATOM 829 O GLN A 59 1.629 -12.637 1.554 1.00 0.00 O ATOM 830 CB GLN A 59 2.254 -9.788 1.802 1.00 0.00 C ATOM 831 CG GLN A 59 1.572 -9.542 0.466 1.00 0.00 C ATOM 832 CD GLN A 59 2.561 -9.361 -0.669 1.00 0.00 C ATOM 833 OE1 GLN A 59 3.730 -9.044 -0.445 1.00 0.00 O ATOM 834 NE2 GLN A 59 2.097 -9.563 -1.896 1.00 0.00 N ATOM 0 H GLN A 59 3.085 -11.349 3.776 1.00 0.00 H new ATOM 0 HA GLN A 59 0.552 -9.980 3.101 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.510 -8.829 2.252 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.190 -10.319 1.630 1.00 0.00 H new ATOM 0 HG2 GLN A 59 0.913 -10.380 0.239 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.944 -8.654 0.541 1.00 0.00 H new ATOM 0 HE21 GLN A 59 1.121 -9.825 -2.036 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.716 -9.457 -2.699 1.00 0.00 H new ATOM 843 N HIS A 60 -0.450 -12.026 2.159 1.00 0.00 N ATOM 844 CA HIS A 60 -1.087 -13.188 1.549 1.00 0.00 C ATOM 845 C HIS A 60 -0.939 -13.154 0.031 1.00 0.00 C ATOM 846 O HIS A 60 -1.226 -12.151 -0.623 1.00 0.00 O ATOM 847 CB HIS A 60 -2.568 -13.241 1.928 1.00 0.00 C ATOM 848 CG HIS A 60 -3.188 -14.590 1.729 1.00 0.00 C ATOM 849 ND1 HIS A 60 -4.006 -14.892 0.662 1.00 0.00 N ATOM 850 CD2 HIS A 60 -3.104 -15.721 2.469 1.00 0.00 C ATOM 851 CE1 HIS A 60 -4.400 -16.150 0.754 1.00 0.00 C ATOM 852 NE2 HIS A 60 -3.866 -16.675 1.842 1.00 0.00 N ATOM 0 H HIS A 60 -1.096 -11.382 2.616 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.591 -14.083 1.925 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.678 -12.950 2.973 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.113 -12.508 1.334 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -4.267 -14.245 -0.083 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.542 -15.849 3.382 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -5.048 -16.662 0.058 1.00 0.00 H new ATOM 860 N PRO A 61 -0.480 -14.275 -0.544 1.00 0.00 N ATOM 861 CA PRO A 61 -0.283 -14.399 -1.992 1.00 0.00 C ATOM 862 C PRO A 61 -1.602 -14.431 -2.755 1.00 0.00 C ATOM 863 O PRO A 61 -1.702 -13.905 -3.863 1.00 0.00 O ATOM 864 CB PRO A 61 0.451 -15.734 -2.137 1.00 0.00 C ATOM 865 CG PRO A 61 0.061 -16.515 -0.929 1.00 0.00 C ATOM 866 CD PRO A 61 -0.118 -15.509 0.174 1.00 0.00 C ATOM 0 HA PRO A 61 0.263 -13.550 -2.403 1.00 0.00 H new ATOM 0 HB2 PRO A 61 0.159 -16.249 -3.052 1.00 0.00 H new ATOM 0 HB3 PRO A 61 1.530 -15.589 -2.183 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -0.860 -17.070 -1.104 1.00 0.00 H new ATOM 0 HG3 PRO A 61 0.829 -17.244 -0.671 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -0.899 -15.812 0.871 1.00 0.00 H new ATOM 0 HD3 PRO A 61 0.796 -15.383 0.755 1.00 0.00 H new ATOM 874 N GLY A 62 -2.614 -15.051 -2.155 1.00 0.00 N ATOM 875 CA GLY A 62 -3.914 -15.139 -2.794 1.00 0.00 C ATOM 876 C GLY A 62 -4.327 -13.837 -3.450 1.00 0.00 C ATOM 877 O GLY A 62 -4.154 -13.658 -4.655 1.00 0.00 O ATOM 0 H GLY A 62 -2.557 -15.494 -1.238 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.894 -15.930 -3.544 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.661 -15.422 -2.053 1.00 0.00 H new ATOM 881 N ASP A 63 -4.876 -12.925 -2.655 1.00 0.00 N ATOM 882 CA ASP A 63 -5.317 -11.631 -3.165 1.00 0.00 C ATOM 883 C ASP A 63 -4.122 -10.759 -3.537 1.00 0.00 C ATOM 884 O ASP A 63 -3.982 -10.336 -4.684 1.00 0.00 O ATOM 885 CB ASP A 63 -6.182 -10.917 -2.126 1.00 0.00 C ATOM 886 CG ASP A 63 -7.596 -11.461 -2.077 1.00 0.00 C ATOM 887 OD1 ASP A 63 -7.811 -12.495 -1.410 1.00 0.00 O ATOM 888 OD2 ASP A 63 -8.488 -10.854 -2.706 1.00 0.00 O ATOM 0 H ASP A 63 -5.026 -13.057 -1.655 1.00 0.00 H new ATOM 0 HA ASP A 63 -5.911 -11.804 -4.062 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -5.722 -11.019 -1.143 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -6.213 -9.852 -2.354 1.00 0.00 H new ATOM 893 N GLY A 64 -3.263 -10.491 -2.558 1.00 0.00 N ATOM 894 CA GLY A 64 -2.092 -9.669 -2.802 1.00 0.00 C ATOM 895 C GLY A 64 -2.039 -8.454 -1.898 1.00 0.00 C ATOM 896 O GLY A 64 -1.629 -7.373 -2.323 1.00 0.00 O ATOM 0 H GLY A 64 -3.357 -10.829 -1.600 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.194 -10.268 -2.653 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.090 -9.344 -3.843 1.00 0.00 H new ATOM 900 N HIS A 65 -2.455 -8.629 -0.648 1.00 0.00 N ATOM 901 CA HIS A 65 -2.454 -7.536 0.319 1.00 0.00 C ATOM 902 C HIS A 65 -1.642 -7.907 1.556 1.00 0.00 C ATOM 903 O HIS A 65 -1.022 -8.969 1.610 1.00 0.00 O ATOM 904 CB HIS A 65 -3.885 -7.181 0.721 1.00 0.00 C ATOM 905 CG HIS A 65 -4.748 -6.773 -0.434 1.00 0.00 C ATOM 906 ND1 HIS A 65 -4.679 -5.527 -1.022 1.00 0.00 N ATOM 907 CD2 HIS A 65 -5.702 -7.454 -1.111 1.00 0.00 C ATOM 908 CE1 HIS A 65 -5.554 -5.460 -2.009 1.00 0.00 C ATOM 909 NE2 HIS A 65 -6.187 -6.616 -2.084 1.00 0.00 N ATOM 0 H HIS A 65 -2.797 -9.517 -0.280 1.00 0.00 H new ATOM 0 HA HIS A 65 -1.992 -6.668 -0.151 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.338 -8.039 1.217 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.859 -6.370 1.449 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -6.022 -8.468 -0.921 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.723 -4.605 -2.646 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.918 -6.849 -2.756 1.00 0.00 H new ATOM 917 N PHE A 66 -1.650 -7.024 2.549 1.00 0.00 N ATOM 918 CA PHE A 66 -0.914 -7.257 3.786 1.00 0.00 C ATOM 919 C PHE A 66 -1.868 -7.411 4.967 1.00 0.00 C ATOM 920 O PHE A 66 -2.688 -6.532 5.235 1.00 0.00 O ATOM 921 CB PHE A 66 0.060 -6.107 4.050 1.00 0.00 C ATOM 922 CG PHE A 66 1.190 -6.039 3.062 1.00 0.00 C ATOM 923 CD1 PHE A 66 2.367 -6.734 3.287 1.00 0.00 C ATOM 924 CD2 PHE A 66 1.074 -5.281 1.908 1.00 0.00 C ATOM 925 CE1 PHE A 66 3.408 -6.675 2.380 1.00 0.00 C ATOM 926 CE2 PHE A 66 2.112 -5.218 0.997 1.00 0.00 C ATOM 927 CZ PHE A 66 3.281 -5.914 1.234 1.00 0.00 C ATOM 0 H PHE A 66 -2.158 -6.140 2.521 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.350 -8.183 3.674 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.488 -5.165 4.028 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.472 -6.213 5.054 1.00 0.00 H new ATOM 0 HD1 PHE A 66 2.472 -7.329 4.182 1.00 0.00 H new ATOM 0 HD2 PHE A 66 0.163 -4.733 1.718 1.00 0.00 H new ATOM 0 HE1 PHE A 66 4.320 -7.223 2.567 1.00 0.00 H new ATOM 0 HE2 PHE A 66 2.009 -4.625 0.100 1.00 0.00 H new ATOM 0 HZ PHE A 66 4.094 -5.863 0.525 1.00 0.00 H new ATOM 937 N TYR A 67 -1.756 -8.534 5.668 1.00 0.00 N ATOM 938 CA TYR A 67 -2.610 -8.805 6.818 1.00 0.00 C ATOM 939 C TYR A 67 -1.777 -9.187 8.037 1.00 0.00 C ATOM 940 O TYR A 67 -0.601 -9.532 7.918 1.00 0.00 O ATOM 941 CB TYR A 67 -3.599 -9.925 6.492 1.00 0.00 C ATOM 942 CG TYR A 67 -4.362 -9.704 5.205 1.00 0.00 C ATOM 943 CD1 TYR A 67 -3.838 -10.109 3.984 1.00 0.00 C ATOM 944 CD2 TYR A 67 -5.609 -9.089 5.211 1.00 0.00 C ATOM 945 CE1 TYR A 67 -4.532 -9.908 2.807 1.00 0.00 C ATOM 946 CE2 TYR A 67 -6.310 -8.885 4.038 1.00 0.00 C ATOM 947 CZ TYR A 67 -5.767 -9.296 2.839 1.00 0.00 C ATOM 948 OH TYR A 67 -6.462 -9.095 1.668 1.00 0.00 O ATOM 0 H TYR A 67 -1.082 -9.271 5.460 1.00 0.00 H new ATOM 0 HA TYR A 67 -3.164 -7.895 7.049 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -3.057 -10.869 6.426 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -4.309 -10.022 7.313 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -2.871 -10.589 3.955 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -6.037 -8.765 6.148 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -4.109 -10.229 1.866 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -7.278 -8.406 4.060 1.00 0.00 H new ATOM 0 HH TYR A 67 -6.481 -8.138 1.459 1.00 0.00 H new ATOM 958 N CYS A 68 -2.395 -9.122 9.212 1.00 0.00 N ATOM 959 CA CYS A 68 -1.713 -9.461 10.455 1.00 0.00 C ATOM 960 C CYS A 68 -1.560 -10.972 10.598 1.00 0.00 C ATOM 961 O CYS A 68 -2.117 -11.741 9.812 1.00 0.00 O ATOM 962 CB CYS A 68 -2.482 -8.899 11.652 1.00 0.00 C ATOM 963 SG CYS A 68 -4.110 -9.673 11.919 1.00 0.00 S ATOM 0 H CYS A 68 -3.367 -8.837 9.329 1.00 0.00 H new ATOM 0 HA CYS A 68 -0.719 -9.015 10.428 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -1.879 -9.027 12.551 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -2.620 -7.827 11.511 1.00 0.00 H new ATOM 0 HG CYS A 68 -4.984 -8.756 12.211 1.00 0.00 H new ATOM 968 N LEU A 69 -0.804 -11.392 11.606 1.00 0.00 N ATOM 969 CA LEU A 69 -0.577 -12.812 11.853 1.00 0.00 C ATOM 970 C LEU A 69 -1.761 -13.432 12.589 1.00 0.00 C ATOM 971 O LEU A 69 -1.662 -14.536 13.124 1.00 0.00 O ATOM 972 CB LEU A 69 0.703 -13.011 12.665 1.00 0.00 C ATOM 973 CG LEU A 69 1.931 -12.238 12.182 1.00 0.00 C ATOM 974 CD1 LEU A 69 3.167 -12.657 12.963 1.00 0.00 C ATOM 975 CD2 LEU A 69 2.143 -12.451 10.691 1.00 0.00 C ATOM 0 H LEU A 69 -0.338 -10.770 12.266 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.469 -13.310 10.890 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.502 -12.726 13.698 1.00 0.00 H new ATOM 0 HB3 LEU A 69 0.946 -14.074 12.669 1.00 0.00 H new ATOM 0 HG LEU A 69 1.759 -11.176 12.356 1.00 0.00 H new ATOM 0 HD11 LEU A 69 4.031 -12.096 12.605 1.00 0.00 H new ATOM 0 HD12 LEU A 69 3.015 -12.452 14.023 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.343 -13.723 12.821 1.00 0.00 H new ATOM 0 HD21 LEU A 69 3.021 -11.893 10.365 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.293 -13.512 10.493 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.267 -12.100 10.145 1.00 0.00 H new ATOM 987 N GLN A 70 -2.880 -12.715 12.608 1.00 0.00 N ATOM 988 CA GLN A 70 -4.083 -13.197 13.277 1.00 0.00 C ATOM 989 C GLN A 70 -5.277 -13.178 12.328 1.00 0.00 C ATOM 990 O GLN A 70 -6.350 -13.689 12.654 1.00 0.00 O ATOM 991 CB GLN A 70 -4.383 -12.343 14.510 1.00 0.00 C ATOM 992 CG GLN A 70 -5.659 -12.744 15.232 1.00 0.00 C ATOM 993 CD GLN A 70 -5.777 -12.110 16.604 1.00 0.00 C ATOM 994 OE1 GLN A 70 -5.005 -11.218 16.957 1.00 0.00 O ATOM 995 NE2 GLN A 70 -6.747 -12.568 17.387 1.00 0.00 N ATOM 0 H GLN A 70 -2.979 -11.800 12.169 1.00 0.00 H new ATOM 0 HA GLN A 70 -3.907 -14.226 13.591 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.545 -12.414 15.204 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -4.459 -11.298 14.208 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -6.519 -12.456 14.628 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -5.689 -13.829 15.333 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -7.364 -13.309 17.054 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -6.875 -12.179 18.321 1.00 0.00 H new ATOM 1004 N HIS A 71 -5.085 -12.586 11.154 1.00 0.00 N ATOM 1005 CA HIS A 71 -6.147 -12.501 10.158 1.00 0.00 C ATOM 1006 C HIS A 71 -5.676 -13.049 8.814 1.00 0.00 C ATOM 1007 O HIS A 71 -6.488 -13.409 7.960 1.00 0.00 O ATOM 1008 CB HIS A 71 -6.610 -11.052 9.997 1.00 0.00 C ATOM 1009 CG HIS A 71 -7.595 -10.619 11.039 1.00 0.00 C ATOM 1010 ND1 HIS A 71 -8.017 -9.314 11.179 1.00 0.00 N ATOM 1011 CD2 HIS A 71 -8.243 -11.327 11.993 1.00 0.00 C ATOM 1012 CE1 HIS A 71 -8.880 -9.238 12.176 1.00 0.00 C ATOM 1013 NE2 HIS A 71 -9.036 -10.446 12.686 1.00 0.00 N ATOM 0 H HIS A 71 -4.204 -12.158 10.869 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.985 -13.106 10.504 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.741 -10.395 10.035 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -7.059 -10.930 9.011 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -8.153 -12.388 12.175 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -9.374 -8.340 12.516 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -9.646 -10.686 13.467 1.00 0.00 H new ATOM 1021 N LEU A 72 -4.362 -13.108 8.633 1.00 0.00 N ATOM 1022 CA LEU A 72 -3.782 -13.612 7.392 1.00 0.00 C ATOM 1023 C LEU A 72 -4.399 -14.953 7.008 1.00 0.00 C ATOM 1024 O LEU A 72 -4.241 -15.958 7.702 1.00 0.00 O ATOM 1025 CB LEU A 72 -2.266 -13.758 7.537 1.00 0.00 C ATOM 1026 CG LEU A 72 -1.498 -14.075 6.254 1.00 0.00 C ATOM 1027 CD1 LEU A 72 -1.144 -12.795 5.512 1.00 0.00 C ATOM 1028 CD2 LEU A 72 -0.242 -14.875 6.568 1.00 0.00 C ATOM 0 H LEU A 72 -3.677 -12.813 9.329 1.00 0.00 H new ATOM 0 HA LEU A 72 -3.998 -12.894 6.601 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.870 -12.832 7.955 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -2.064 -14.547 8.262 1.00 0.00 H new ATOM 0 HG LEU A 72 -2.139 -14.678 5.611 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.598 -13.041 4.602 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -2.058 -12.260 5.253 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.523 -12.165 6.149 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.292 -15.092 5.643 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.401 -14.297 7.232 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.519 -15.810 7.055 1.00 0.00 H new ATOM 1040 N PRO A 73 -5.118 -14.972 5.876 1.00 0.00 N ATOM 1041 CA PRO A 73 -5.770 -16.184 5.372 1.00 0.00 C ATOM 1042 C PRO A 73 -4.767 -17.216 4.868 1.00 0.00 C ATOM 1043 O PRO A 73 -3.557 -17.012 4.958 1.00 0.00 O ATOM 1044 CB PRO A 73 -6.633 -15.669 4.218 1.00 0.00 C ATOM 1045 CG PRO A 73 -5.956 -14.421 3.767 1.00 0.00 C ATOM 1046 CD PRO A 73 -5.348 -13.811 4.999 1.00 0.00 C ATOM 0 HA PRO A 73 -6.336 -16.695 6.150 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -6.693 -16.400 3.412 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.654 -15.470 4.545 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -5.191 -14.639 3.022 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.667 -13.737 3.303 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.419 -13.288 4.772 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -6.018 -13.085 5.460 1.00 0.00 H new ATOM 1054 N GLN A 74 -5.279 -18.323 4.339 1.00 0.00 N ATOM 1055 CA GLN A 74 -4.426 -19.386 3.822 1.00 0.00 C ATOM 1056 C GLN A 74 -5.190 -20.267 2.839 1.00 0.00 C ATOM 1057 O GLN A 74 -6.204 -20.872 3.189 1.00 0.00 O ATOM 1058 CB GLN A 74 -3.882 -20.237 4.971 1.00 0.00 C ATOM 1059 CG GLN A 74 -2.551 -19.744 5.515 1.00 0.00 C ATOM 1060 CD GLN A 74 -1.921 -20.720 6.489 1.00 0.00 C ATOM 1061 OE1 GLN A 74 -2.231 -21.912 6.480 1.00 0.00 O ATOM 1062 NE2 GLN A 74 -1.031 -20.219 7.338 1.00 0.00 N ATOM 0 H GLN A 74 -6.279 -18.507 4.257 1.00 0.00 H new ATOM 0 HA GLN A 74 -3.591 -18.924 3.295 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -4.613 -20.251 5.780 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -3.767 -21.265 4.628 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -1.865 -19.571 4.685 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -2.699 -18.785 6.012 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -0.804 -19.225 7.311 1.00 0.00 H new ATOM 0 HE22 GLN A 74 -0.575 -20.828 8.017 1.00 0.00 H new