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 137:sc= 2.58 USER MOD Set 1.2: A 48 CYS SG : rot -61:sc= -0.865 USER MOD Set 1.3: A 68 CYS SG : rot 180:sc= -0.761 USER MOD Set 1.4: A 71 HIS : no HD1:sc= -8.75! C(o=-7.8!,f=-10!) USER MOD Set 2.1: A 65 HIS : no HD1:sc= -2.31 K(o=-2.7,f=-0.83) USER MOD Set 2.2: A 67 TYR OH : rot 180:sc= -0.34 USER MOD Set 3.1: A 18 CYS SG : rot 170:sc= -0.0357 USER MOD Set 3.2: A 21 CYS SG : rot -46:sc= 0.228 USER MOD Set 3.3: A 39 HIS : no HD1:sc= -0.312 K(o=-1.6,f=-4.6!) USER MOD Set 3.4: A 42 CYS SG : rot -170:sc= -1.44 USER MOD Single : A 24 HIS : no HD1:sc= -0.173 K(o=-0.17,f=-3.3) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 49:sc= -0.166 USER MOD Single : A 34 ASN : amide:sc= -0.0554 X(o=-0.055,f=0) 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= -2.82! K(o=-2.8!,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= -0.136 K(o=-0.14,f=-2.2!) USER MOD Single : A 60 HIS : no HE2:sc= -3.68! C(o=-3.7!,f=-3.9!) USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 74 GLN : amide:sc= -0.58 K(o=-0.58,f=-2.7) USER MOD ----------------------------------------------------------------- ATOM 166 N ASP A 16 7.622 8.650 -4.426 1.00 0.00 N ATOM 167 CA ASP A 16 8.098 8.692 -3.049 1.00 0.00 C ATOM 168 C ASP A 16 7.017 9.228 -2.116 1.00 0.00 C ATOM 169 O ASP A 16 7.305 9.966 -1.173 1.00 0.00 O ATOM 170 CB ASP A 16 9.353 9.561 -2.947 1.00 0.00 C ATOM 171 CG ASP A 16 9.141 10.952 -3.510 1.00 0.00 C ATOM 172 OD1 ASP A 16 9.115 11.093 -4.751 1.00 0.00 O ATOM 173 OD2 ASP A 16 9.001 11.900 -2.710 1.00 0.00 O ATOM 0 HA ASP A 16 8.344 7.675 -2.745 1.00 0.00 H new ATOM 0 HB2 ASP A 16 9.655 9.637 -1.902 1.00 0.00 H new ATOM 0 HB3 ASP A 16 10.171 9.077 -3.481 1.00 0.00 H new ATOM 178 N LEU A 17 5.771 8.852 -2.385 1.00 0.00 N ATOM 179 CA LEU A 17 4.645 9.295 -1.570 1.00 0.00 C ATOM 180 C LEU A 17 3.826 8.105 -1.081 1.00 0.00 C ATOM 181 O LEU A 17 3.510 7.197 -1.850 1.00 0.00 O ATOM 182 CB LEU A 17 3.755 10.248 -2.370 1.00 0.00 C ATOM 183 CG LEU A 17 4.478 11.198 -3.326 1.00 0.00 C ATOM 184 CD1 LEU A 17 3.548 11.637 -4.446 1.00 0.00 C ATOM 185 CD2 LEU A 17 5.015 12.406 -2.572 1.00 0.00 C ATOM 0 H LEU A 17 5.515 8.242 -3.161 1.00 0.00 H new ATOM 0 HA LEU A 17 5.041 9.821 -0.701 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.047 9.653 -2.947 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.173 10.845 -1.668 1.00 0.00 H new ATOM 0 HG LEU A 17 5.321 10.667 -3.768 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.079 12.312 -5.116 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.212 10.763 -5.003 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.685 12.151 -4.022 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.526 13.071 -3.268 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.188 12.939 -2.102 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.716 12.075 -1.806 1.00 0.00 H new ATOM 197 N CYS A 18 3.481 8.119 0.202 1.00 0.00 N ATOM 198 CA CYS A 18 2.696 7.042 0.795 1.00 0.00 C ATOM 199 C CYS A 18 1.646 6.531 -0.186 1.00 0.00 C ATOM 200 O CYS A 18 1.215 7.256 -1.083 1.00 0.00 O ATOM 201 CB CYS A 18 2.019 7.525 2.079 1.00 0.00 C ATOM 202 SG CYS A 18 1.019 6.252 2.916 1.00 0.00 S ATOM 0 H CYS A 18 3.733 8.864 0.851 1.00 0.00 H new ATOM 0 HA CYS A 18 3.372 6.222 1.035 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.784 7.882 2.768 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.380 8.376 1.842 1.00 0.00 H new ATOM 0 HG CYS A 18 0.664 6.682 4.090 1.00 0.00 H new ATOM 207 N ALA A 19 1.238 5.279 -0.009 1.00 0.00 N ATOM 208 CA ALA A 19 0.237 4.671 -0.877 1.00 0.00 C ATOM 209 C ALA A 19 -1.138 4.678 -0.217 1.00 0.00 C ATOM 210 O ALA A 19 -2.164 4.725 -0.897 1.00 0.00 O ATOM 211 CB ALA A 19 0.644 3.251 -1.238 1.00 0.00 C ATOM 0 H ALA A 19 1.585 4.665 0.728 1.00 0.00 H new ATOM 0 HA ALA A 19 0.176 5.263 -1.790 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.113 2.809 -1.886 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.602 3.268 -1.758 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.735 2.656 -0.329 1.00 0.00 H new ATOM 217 N LEU A 20 -1.152 4.630 1.110 1.00 0.00 N ATOM 218 CA LEU A 20 -2.402 4.630 1.863 1.00 0.00 C ATOM 219 C LEU A 20 -3.143 5.952 1.689 1.00 0.00 C ATOM 220 O LEU A 20 -4.310 5.976 1.298 1.00 0.00 O ATOM 221 CB LEU A 20 -2.128 4.377 3.346 1.00 0.00 C ATOM 222 CG LEU A 20 -2.220 2.922 3.808 1.00 0.00 C ATOM 223 CD1 LEU A 20 -3.627 2.385 3.600 1.00 0.00 C ATOM 224 CD2 LEU A 20 -1.205 2.063 3.068 1.00 0.00 C ATOM 0 H LEU A 20 -0.312 4.591 1.687 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.031 3.829 1.475 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.130 4.749 3.579 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.833 4.968 3.931 1.00 0.00 H new ATOM 0 HG LEU A 20 -1.992 2.883 4.873 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.674 1.349 3.934 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.334 2.984 4.175 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.884 2.437 2.542 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.284 1.031 3.409 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.403 2.107 1.997 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -0.200 2.435 3.267 1.00 0.00 H new ATOM 236 N CYS A 21 -2.455 7.052 1.980 1.00 0.00 N ATOM 237 CA CYS A 21 -3.046 8.379 1.854 1.00 0.00 C ATOM 238 C CYS A 21 -2.584 9.060 0.569 1.00 0.00 C ATOM 239 O CYS A 21 -3.397 9.562 -0.206 1.00 0.00 O ATOM 240 CB CYS A 21 -2.676 9.241 3.063 1.00 0.00 C ATOM 241 SG CYS A 21 -0.884 9.355 3.374 1.00 0.00 S ATOM 0 H CYS A 21 -1.488 7.050 2.305 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.129 8.265 1.815 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.073 10.245 2.915 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.163 8.833 3.949 1.00 0.00 H new ATOM 0 HG CYS A 21 -0.355 8.170 3.303 1.00 0.00 H new ATOM 246 N GLY A 22 -1.273 9.073 0.350 1.00 0.00 N ATOM 247 CA GLY A 22 -0.725 9.694 -0.841 1.00 0.00 C ATOM 248 C GLY A 22 -0.044 11.016 -0.545 1.00 0.00 C ATOM 249 O GLY A 22 -0.203 11.983 -1.289 1.00 0.00 O ATOM 0 H GLY A 22 -0.580 8.664 0.977 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.008 9.015 -1.304 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.525 9.855 -1.564 1.00 0.00 H new ATOM 253 N GLU A 23 0.715 11.057 0.546 1.00 0.00 N ATOM 254 CA GLU A 23 1.421 12.271 0.939 1.00 0.00 C ATOM 255 C GLU A 23 2.931 12.057 0.906 1.00 0.00 C ATOM 256 O GLU A 23 3.410 10.986 0.533 1.00 0.00 O ATOM 257 CB GLU A 23 0.987 12.708 2.339 1.00 0.00 C ATOM 258 CG GLU A 23 -0.439 13.230 2.400 1.00 0.00 C ATOM 259 CD GLU A 23 -0.630 14.286 3.471 1.00 0.00 C ATOM 260 OE1 GLU A 23 0.364 14.950 3.834 1.00 0.00 O ATOM 261 OE2 GLU A 23 -1.773 14.448 3.947 1.00 0.00 O ATOM 0 H GLU A 23 0.857 10.265 1.172 1.00 0.00 H new ATOM 0 HA GLU A 23 1.167 13.056 0.226 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.085 11.863 3.021 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.665 13.484 2.694 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.710 13.648 1.431 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.118 12.399 2.590 1.00 0.00 H new ATOM 268 N HIS A 24 3.677 13.085 1.300 1.00 0.00 N ATOM 269 CA HIS A 24 5.134 13.010 1.316 1.00 0.00 C ATOM 270 C HIS A 24 5.612 11.919 2.270 1.00 0.00 C ATOM 271 O HIS A 24 4.892 11.524 3.188 1.00 0.00 O ATOM 272 CB HIS A 24 5.730 14.358 1.724 1.00 0.00 C ATOM 273 CG HIS A 24 7.075 14.625 1.121 1.00 0.00 C ATOM 274 ND1 HIS A 24 8.207 13.916 1.462 1.00 0.00 N ATOM 275 CD2 HIS A 24 7.464 15.530 0.193 1.00 0.00 C ATOM 276 CE1 HIS A 24 9.235 14.374 0.770 1.00 0.00 C ATOM 277 NE2 HIS A 24 8.811 15.354 -0.008 1.00 0.00 N ATOM 0 H HIS A 24 3.297 13.979 1.612 1.00 0.00 H new ATOM 0 HA HIS A 24 5.472 12.761 0.310 1.00 0.00 H new ATOM 0 HB2 HIS A 24 5.045 15.153 1.430 1.00 0.00 H new ATOM 0 HB3 HIS A 24 5.814 14.395 2.810 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.833 16.256 -0.298 1.00 0.00 H new ATOM 0 HE1 HIS A 24 10.250 14.009 0.830 1.00 0.00 H new ATOM 0 HE2 HIS A 24 9.390 15.892 -0.653 1.00 0.00 H new ATOM 285 N LEU A 25 6.829 11.436 2.046 1.00 0.00 N ATOM 286 CA LEU A 25 7.403 10.390 2.885 1.00 0.00 C ATOM 287 C LEU A 25 8.750 10.825 3.452 1.00 0.00 C ATOM 288 O LEU A 25 9.521 11.517 2.787 1.00 0.00 O ATOM 289 CB LEU A 25 7.567 9.098 2.083 1.00 0.00 C ATOM 290 CG LEU A 25 6.275 8.367 1.717 1.00 0.00 C ATOM 291 CD1 LEU A 25 6.542 7.314 0.652 1.00 0.00 C ATOM 292 CD2 LEU A 25 5.653 7.733 2.953 1.00 0.00 C ATOM 0 H LEU A 25 7.437 11.752 1.291 1.00 0.00 H new ATOM 0 HA LEU A 25 6.721 10.210 3.716 1.00 0.00 H new ATOM 0 HB2 LEU A 25 8.102 9.331 1.163 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.197 8.417 2.655 1.00 0.00 H new ATOM 0 HG LEU A 25 5.570 9.093 1.312 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.611 6.804 0.404 1.00 0.00 H new ATOM 0 HD12 LEU A 25 6.943 7.793 -0.241 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.264 6.590 1.029 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.734 7.217 2.674 1.00 0.00 H new ATOM 0 HD22 LEU A 25 6.353 7.019 3.387 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.426 8.509 3.684 1.00 0.00 H new ATOM 304 N TYR A 26 9.028 10.414 4.684 1.00 0.00 N ATOM 305 CA TYR A 26 10.283 10.761 5.341 1.00 0.00 C ATOM 306 C TYR A 26 11.091 9.509 5.670 1.00 0.00 C ATOM 307 O TYR A 26 10.603 8.387 5.529 1.00 0.00 O ATOM 308 CB TYR A 26 10.011 11.556 6.620 1.00 0.00 C ATOM 309 CG TYR A 26 11.241 12.224 7.191 1.00 0.00 C ATOM 310 CD1 TYR A 26 11.834 13.301 6.544 1.00 0.00 C ATOM 311 CD2 TYR A 26 11.811 11.777 8.376 1.00 0.00 C ATOM 312 CE1 TYR A 26 12.958 13.915 7.062 1.00 0.00 C ATOM 313 CE2 TYR A 26 12.935 12.385 8.902 1.00 0.00 C ATOM 314 CZ TYR A 26 13.505 13.453 8.241 1.00 0.00 C ATOM 315 OH TYR A 26 14.625 14.060 8.761 1.00 0.00 O ATOM 0 H TYR A 26 8.401 9.840 5.248 1.00 0.00 H new ATOM 0 HA TYR A 26 10.864 11.377 4.655 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.258 12.317 6.412 1.00 0.00 H new ATOM 0 HB3 TYR A 26 9.589 10.887 7.371 1.00 0.00 H new ATOM 0 HD1 TYR A 26 11.409 13.665 5.620 1.00 0.00 H new ATOM 0 HD2 TYR A 26 11.368 10.940 8.895 1.00 0.00 H new ATOM 0 HE1 TYR A 26 13.406 14.752 6.547 1.00 0.00 H new ATOM 0 HE2 TYR A 26 13.365 12.026 9.825 1.00 0.00 H new ATOM 0 HH TYR A 26 14.881 13.614 9.595 1.00 0.00 H new ATOM 325 N VAL A 27 12.329 9.710 6.108 1.00 0.00 N ATOM 326 CA VAL A 27 13.206 8.599 6.459 1.00 0.00 C ATOM 327 C VAL A 27 12.560 7.699 7.507 1.00 0.00 C ATOM 328 O VAL A 27 12.317 6.517 7.262 1.00 0.00 O ATOM 329 CB VAL A 27 14.561 9.100 6.993 1.00 0.00 C ATOM 330 CG1 VAL A 27 15.488 7.929 7.279 1.00 0.00 C ATOM 331 CG2 VAL A 27 15.198 10.066 6.005 1.00 0.00 C ATOM 0 H VAL A 27 12.748 10.632 6.228 1.00 0.00 H new ATOM 0 HA VAL A 27 13.373 8.027 5.546 1.00 0.00 H new ATOM 0 HB VAL A 27 14.389 9.633 7.928 1.00 0.00 H new ATOM 0 HG11 VAL A 27 16.440 8.302 7.655 1.00 0.00 H new ATOM 0 HG12 VAL A 27 15.033 7.278 8.026 1.00 0.00 H new ATOM 0 HG13 VAL A 27 15.656 7.366 6.361 1.00 0.00 H new ATOM 0 HG21 VAL A 27 16.155 10.410 6.398 1.00 0.00 H new ATOM 0 HG22 VAL A 27 15.358 9.560 5.053 1.00 0.00 H new ATOM 0 HG23 VAL A 27 14.538 10.921 5.855 1.00 0.00 H new ATOM 341 N LEU A 28 12.285 8.266 8.676 1.00 0.00 N ATOM 342 CA LEU A 28 11.667 7.516 9.764 1.00 0.00 C ATOM 343 C LEU A 28 10.159 7.403 9.559 1.00 0.00 C ATOM 344 O LEU A 28 9.443 6.892 10.420 1.00 0.00 O ATOM 345 CB LEU A 28 11.962 8.188 11.106 1.00 0.00 C ATOM 346 CG LEU A 28 13.297 7.829 11.757 1.00 0.00 C ATOM 347 CD1 LEU A 28 13.606 8.780 12.902 1.00 0.00 C ATOM 348 CD2 LEU A 28 13.281 6.388 12.249 1.00 0.00 C ATOM 0 H LEU A 28 12.480 9.243 8.895 1.00 0.00 H new ATOM 0 HA LEU A 28 12.091 6.512 9.767 1.00 0.00 H new ATOM 0 HB2 LEU A 28 11.929 9.268 10.964 1.00 0.00 H new ATOM 0 HB3 LEU A 28 11.162 7.933 11.801 1.00 0.00 H new ATOM 0 HG LEU A 28 14.082 7.928 11.007 1.00 0.00 H new ATOM 0 HD11 LEU A 28 14.560 8.508 13.353 1.00 0.00 H new ATOM 0 HD12 LEU A 28 13.661 9.800 12.523 1.00 0.00 H new ATOM 0 HD13 LEU A 28 12.818 8.714 13.652 1.00 0.00 H new ATOM 0 HD21 LEU A 28 14.240 6.150 12.710 1.00 0.00 H new ATOM 0 HD22 LEU A 28 12.485 6.263 12.983 1.00 0.00 H new ATOM 0 HD23 LEU A 28 13.107 5.718 11.407 1.00 0.00 H new ATOM 360 N GLU A 29 9.685 7.882 8.413 1.00 0.00 N ATOM 361 CA GLU A 29 8.263 7.833 8.096 1.00 0.00 C ATOM 362 C GLU A 29 8.035 7.245 6.706 1.00 0.00 C ATOM 363 O GLU A 29 7.394 7.862 5.856 1.00 0.00 O ATOM 364 CB GLU A 29 7.652 9.234 8.175 1.00 0.00 C ATOM 365 CG GLU A 29 8.127 10.039 9.373 1.00 0.00 C ATOM 366 CD GLU A 29 7.298 11.288 9.602 1.00 0.00 C ATOM 367 OE1 GLU A 29 6.138 11.323 9.139 1.00 0.00 O ATOM 368 OE2 GLU A 29 7.809 12.230 10.243 1.00 0.00 O ATOM 0 H GLU A 29 10.264 8.308 7.690 1.00 0.00 H new ATOM 0 HA GLU A 29 7.776 7.189 8.828 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.895 9.779 7.263 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.566 9.146 8.215 1.00 0.00 H new ATOM 0 HG2 GLU A 29 8.089 9.413 10.265 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.170 10.321 9.226 1.00 0.00 H new ATOM 375 N ARG A 30 8.566 6.047 6.483 1.00 0.00 N ATOM 376 CA ARG A 30 8.423 5.375 5.197 1.00 0.00 C ATOM 377 C ARG A 30 8.738 3.887 5.323 1.00 0.00 C ATOM 378 O ARG A 30 9.743 3.503 5.923 1.00 0.00 O ATOM 379 CB ARG A 30 9.344 6.016 4.158 1.00 0.00 C ATOM 380 CG ARG A 30 10.795 5.577 4.276 1.00 0.00 C ATOM 381 CD ARG A 30 11.646 6.162 3.160 1.00 0.00 C ATOM 382 NE ARG A 30 11.602 7.622 3.145 1.00 0.00 N ATOM 383 CZ ARG A 30 12.504 8.378 2.529 1.00 0.00 C ATOM 384 NH1 ARG A 30 13.514 7.816 1.880 1.00 0.00 N ATOM 385 NH2 ARG A 30 12.395 9.700 2.561 1.00 0.00 N ATOM 0 H ARG A 30 9.099 5.522 7.176 1.00 0.00 H new ATOM 0 HA ARG A 30 7.388 5.483 4.872 1.00 0.00 H new ATOM 0 HB2 ARG A 30 8.979 5.770 3.161 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.292 7.100 4.258 1.00 0.00 H new ATOM 0 HG2 ARG A 30 11.194 5.890 5.241 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.851 4.489 4.245 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.678 5.832 3.280 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.298 5.779 2.200 1.00 0.00 H new ATOM 0 HE ARG A 30 10.837 8.086 3.634 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.600 6.800 1.852 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.205 8.400 1.408 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.619 10.136 3.059 1.00 0.00 H new ATOM 0 HH22 ARG A 30 13.088 10.280 2.088 1.00 0.00 H new ATOM 399 N LEU A 31 7.873 3.055 4.755 1.00 0.00 N ATOM 400 CA LEU A 31 8.059 1.608 4.803 1.00 0.00 C ATOM 401 C LEU A 31 8.315 1.045 3.409 1.00 0.00 C ATOM 402 O LEU A 31 7.398 0.937 2.594 1.00 0.00 O ATOM 403 CB LEU A 31 6.829 0.938 5.419 1.00 0.00 C ATOM 404 CG LEU A 31 6.705 1.031 6.940 1.00 0.00 C ATOM 405 CD1 LEU A 31 6.287 2.432 7.357 1.00 0.00 C ATOM 406 CD2 LEU A 31 5.713 0.000 7.458 1.00 0.00 C ATOM 0 H LEU A 31 7.036 3.356 4.256 1.00 0.00 H new ATOM 0 HA LEU A 31 8.930 1.398 5.424 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.938 1.381 4.974 1.00 0.00 H new ATOM 0 HB3 LEU A 31 6.835 -0.115 5.139 1.00 0.00 H new ATOM 0 HG LEU A 31 7.680 0.820 7.378 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.204 2.479 8.443 1.00 0.00 H new ATOM 0 HD12 LEU A 31 7.034 3.150 7.019 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.323 2.673 6.909 1.00 0.00 H new ATOM 0 HD21 LEU A 31 5.637 0.081 8.542 1.00 0.00 H new ATOM 0 HD22 LEU A 31 4.735 0.180 7.012 1.00 0.00 H new ATOM 0 HD23 LEU A 31 6.055 -1.000 7.191 1.00 0.00 H new ATOM 418 N CYS A 32 9.566 0.686 3.143 1.00 0.00 N ATOM 419 CA CYS A 32 9.943 0.132 1.847 1.00 0.00 C ATOM 420 C CYS A 32 9.400 -1.284 1.683 1.00 0.00 C ATOM 421 O CYS A 32 10.047 -2.257 2.072 1.00 0.00 O ATOM 422 CB CYS A 32 11.464 0.130 1.693 1.00 0.00 C ATOM 423 SG CYS A 32 12.342 -0.677 3.053 1.00 0.00 S ATOM 0 H CYS A 32 10.336 0.768 3.807 1.00 0.00 H new ATOM 0 HA CYS A 32 9.508 0.760 1.070 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.723 -0.370 0.760 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.812 1.160 1.610 1.00 0.00 H new ATOM 0 HG CYS A 32 11.808 -1.839 3.285 1.00 0.00 H new ATOM 429 N VAL A 33 8.208 -1.392 1.105 1.00 0.00 N ATOM 430 CA VAL A 33 7.578 -2.689 0.890 1.00 0.00 C ATOM 431 C VAL A 33 7.297 -2.924 -0.590 1.00 0.00 C ATOM 432 O VAL A 33 6.567 -2.162 -1.223 1.00 0.00 O ATOM 433 CB VAL A 33 6.259 -2.810 1.677 1.00 0.00 C ATOM 434 CG1 VAL A 33 5.650 -4.191 1.489 1.00 0.00 C ATOM 435 CG2 VAL A 33 6.491 -2.516 3.152 1.00 0.00 C ATOM 0 H VAL A 33 7.659 -0.597 0.777 1.00 0.00 H new ATOM 0 HA VAL A 33 8.277 -3.444 1.249 1.00 0.00 H new ATOM 0 HB VAL A 33 5.555 -2.074 1.289 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.719 -4.258 2.052 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.447 -4.358 0.431 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.347 -4.948 1.849 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.549 -2.606 3.693 1.00 0.00 H new ATOM 0 HG22 VAL A 33 7.211 -3.228 3.556 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.879 -1.504 3.265 1.00 0.00 H new ATOM 445 N ASN A 34 7.881 -3.986 -1.136 1.00 0.00 N ATOM 446 CA ASN A 34 7.693 -4.323 -2.543 1.00 0.00 C ATOM 447 C ASN A 34 7.898 -3.097 -3.427 1.00 0.00 C ATOM 448 O ASN A 34 7.212 -2.922 -4.433 1.00 0.00 O ATOM 449 CB ASN A 34 6.294 -4.900 -2.768 1.00 0.00 C ATOM 450 CG ASN A 34 6.248 -6.401 -2.562 1.00 0.00 C ATOM 451 OD1 ASN A 34 6.478 -7.174 -3.492 1.00 0.00 O ATOM 452 ND2 ASN A 34 5.948 -6.821 -1.338 1.00 0.00 N ATOM 0 H ASN A 34 8.488 -4.628 -0.626 1.00 0.00 H new ATOM 0 HA ASN A 34 8.436 -5.073 -2.814 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.592 -4.421 -2.086 1.00 0.00 H new ATOM 0 HB3 ASN A 34 5.965 -4.665 -3.780 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.901 -7.820 -1.139 1.00 0.00 H new ATOM 0 HD22 ASN A 34 5.765 -6.144 -0.597 1.00 0.00 H new ATOM 459 N GLY A 35 8.850 -2.250 -3.045 1.00 0.00 N ATOM 460 CA GLY A 35 9.130 -1.052 -3.814 1.00 0.00 C ATOM 461 C GLY A 35 8.247 0.113 -3.413 1.00 0.00 C ATOM 462 O GLY A 35 8.644 1.273 -3.535 1.00 0.00 O ATOM 0 H GLY A 35 9.432 -2.373 -2.216 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.176 -0.774 -3.681 1.00 0.00 H new ATOM 0 HA3 GLY A 35 8.989 -1.263 -4.874 1.00 0.00 H new ATOM 466 N HIS A 36 7.045 -0.194 -2.936 1.00 0.00 N ATOM 467 CA HIS A 36 6.103 0.838 -2.517 1.00 0.00 C ATOM 468 C HIS A 36 6.433 1.338 -1.114 1.00 0.00 C ATOM 469 O HIS A 36 6.900 0.577 -0.266 1.00 0.00 O ATOM 470 CB HIS A 36 4.673 0.298 -2.555 1.00 0.00 C ATOM 471 CG HIS A 36 4.304 -0.330 -3.863 1.00 0.00 C ATOM 472 ND1 HIS A 36 4.526 0.279 -5.080 1.00 0.00 N ATOM 473 CD2 HIS A 36 3.727 -1.523 -4.142 1.00 0.00 C ATOM 474 CE1 HIS A 36 4.100 -0.510 -6.050 1.00 0.00 C ATOM 475 NE2 HIS A 36 3.611 -1.611 -5.507 1.00 0.00 N ATOM 0 H HIS A 36 6.700 -1.148 -2.830 1.00 0.00 H new ATOM 0 HA HIS A 36 6.187 1.675 -3.211 1.00 0.00 H new ATOM 0 HB2 HIS A 36 4.550 -0.438 -1.761 1.00 0.00 H new ATOM 0 HB3 HIS A 36 3.980 1.113 -2.344 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.416 -2.267 -3.424 1.00 0.00 H new ATOM 0 HE1 HIS A 36 4.144 -0.292 -7.107 1.00 0.00 H new ATOM 0 HE2 HIS A 36 3.212 -2.398 -6.019 1.00 0.00 H new ATOM 483 N PHE A 37 6.188 2.623 -0.876 1.00 0.00 N ATOM 484 CA PHE A 37 6.461 3.225 0.424 1.00 0.00 C ATOM 485 C PHE A 37 5.166 3.643 1.113 1.00 0.00 C ATOM 486 O PHE A 37 4.209 4.060 0.460 1.00 0.00 O ATOM 487 CB PHE A 37 7.381 4.437 0.264 1.00 0.00 C ATOM 488 CG PHE A 37 8.698 4.110 -0.379 1.00 0.00 C ATOM 489 CD1 PHE A 37 8.823 4.086 -1.759 1.00 0.00 C ATOM 490 CD2 PHE A 37 9.811 3.825 0.395 1.00 0.00 C ATOM 491 CE1 PHE A 37 10.034 3.786 -2.355 1.00 0.00 C ATOM 492 CE2 PHE A 37 11.024 3.525 -0.195 1.00 0.00 C ATOM 493 CZ PHE A 37 11.136 3.504 -1.571 1.00 0.00 C ATOM 0 H PHE A 37 5.801 3.267 -1.566 1.00 0.00 H new ATOM 0 HA PHE A 37 6.957 2.479 1.045 1.00 0.00 H new ATOM 0 HB2 PHE A 37 6.872 5.193 -0.334 1.00 0.00 H new ATOM 0 HB3 PHE A 37 7.564 4.876 1.245 1.00 0.00 H new ATOM 0 HD1 PHE A 37 7.964 4.304 -2.376 1.00 0.00 H new ATOM 0 HD2 PHE A 37 9.730 3.837 1.472 1.00 0.00 H new ATOM 0 HE1 PHE A 37 10.118 3.772 -3.432 1.00 0.00 H new ATOM 0 HE2 PHE A 37 11.884 3.307 0.420 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.083 3.268 -2.033 1.00 0.00 H new ATOM 503 N PHE A 38 5.142 3.527 2.436 1.00 0.00 N ATOM 504 CA PHE A 38 3.964 3.890 3.215 1.00 0.00 C ATOM 505 C PHE A 38 4.364 4.452 4.576 1.00 0.00 C ATOM 506 O PHE A 38 5.483 4.239 5.044 1.00 0.00 O ATOM 507 CB PHE A 38 3.054 2.675 3.400 1.00 0.00 C ATOM 508 CG PHE A 38 2.963 1.802 2.181 1.00 0.00 C ATOM 509 CD1 PHE A 38 4.084 1.146 1.697 1.00 0.00 C ATOM 510 CD2 PHE A 38 1.758 1.639 1.517 1.00 0.00 C ATOM 511 CE1 PHE A 38 4.004 0.342 0.576 1.00 0.00 C ATOM 512 CE2 PHE A 38 1.672 0.837 0.396 1.00 0.00 C ATOM 513 CZ PHE A 38 2.796 0.188 -0.076 1.00 0.00 C ATOM 0 H PHE A 38 5.926 3.184 2.992 1.00 0.00 H new ATOM 0 HA PHE A 38 3.421 4.661 2.668 1.00 0.00 H new ATOM 0 HB2 PHE A 38 3.421 2.080 4.236 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.054 3.017 3.667 1.00 0.00 H new ATOM 0 HD1 PHE A 38 5.031 1.265 2.202 1.00 0.00 H new ATOM 0 HD2 PHE A 38 0.876 2.145 1.880 1.00 0.00 H new ATOM 0 HE1 PHE A 38 4.885 -0.165 0.210 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.726 0.717 -0.111 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.731 -0.439 -0.953 1.00 0.00 H new ATOM 523 N HIS A 39 3.442 5.172 5.207 1.00 0.00 N ATOM 524 CA HIS A 39 3.697 5.765 6.515 1.00 0.00 C ATOM 525 C HIS A 39 3.715 4.696 7.603 1.00 0.00 C ATOM 526 O HIS A 39 3.041 3.672 7.491 1.00 0.00 O ATOM 527 CB HIS A 39 2.637 6.819 6.836 1.00 0.00 C ATOM 528 CG HIS A 39 2.834 8.110 6.103 1.00 0.00 C ATOM 529 ND1 HIS A 39 1.792 8.838 5.568 1.00 0.00 N ATOM 530 CD2 HIS A 39 3.960 8.804 5.820 1.00 0.00 C ATOM 531 CE1 HIS A 39 2.270 9.923 4.985 1.00 0.00 C ATOM 532 NE2 HIS A 39 3.583 9.926 5.125 1.00 0.00 N ATOM 0 H HIS A 39 2.511 5.359 4.834 1.00 0.00 H new ATOM 0 HA HIS A 39 4.676 6.243 6.485 1.00 0.00 H new ATOM 0 HB2 HIS A 39 1.653 6.419 6.592 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.644 7.015 7.908 1.00 0.00 H new ATOM 0 HD2 HIS A 39 4.968 8.527 6.091 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.686 10.679 4.480 1.00 0.00 H new ATOM 0 HE2 HIS A 39 4.215 10.646 4.774 1.00 0.00 H new ATOM 540 N ARG A 40 4.491 4.940 8.653 1.00 0.00 N ATOM 541 CA ARG A 40 4.598 3.997 9.760 1.00 0.00 C ATOM 542 C ARG A 40 3.261 3.851 10.481 1.00 0.00 C ATOM 543 O ARG A 40 3.056 2.907 11.245 1.00 0.00 O ATOM 544 CB ARG A 40 5.674 4.455 10.746 1.00 0.00 C ATOM 545 CG ARG A 40 7.083 4.059 10.337 1.00 0.00 C ATOM 546 CD ARG A 40 8.104 4.468 11.387 1.00 0.00 C ATOM 547 NE ARG A 40 7.974 3.683 12.611 1.00 0.00 N ATOM 548 CZ ARG A 40 8.918 3.614 13.544 1.00 0.00 C ATOM 549 NH1 ARG A 40 10.054 4.281 13.392 1.00 0.00 N ATOM 550 NH2 ARG A 40 8.726 2.878 14.631 1.00 0.00 N ATOM 0 H ARG A 40 5.055 5.783 8.761 1.00 0.00 H new ATOM 0 HA ARG A 40 4.879 3.026 9.352 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.625 5.539 10.846 1.00 0.00 H new ATOM 0 HB3 ARG A 40 5.458 4.034 11.728 1.00 0.00 H new ATOM 0 HG2 ARG A 40 7.129 2.981 10.184 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.332 4.527 9.385 1.00 0.00 H new ATOM 0 HD2 ARG A 40 9.109 4.345 10.983 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.981 5.526 11.620 1.00 0.00 H new ATOM 0 HE ARG A 40 7.111 3.159 12.758 1.00 0.00 H new ATOM 0 HH11 ARG A 40 10.205 4.848 12.558 1.00 0.00 H new ATOM 0 HH12 ARG A 40 10.777 4.227 14.109 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.853 2.364 14.751 1.00 0.00 H new ATOM 0 HH22 ARG A 40 9.451 2.826 15.346 1.00 0.00 H new ATOM 564 N SER A 41 2.355 4.792 10.233 1.00 0.00 N ATOM 565 CA SER A 41 1.039 4.770 10.862 1.00 0.00 C ATOM 566 C SER A 41 -0.005 4.184 9.917 1.00 0.00 C ATOM 567 O SER A 41 -0.765 3.290 10.291 1.00 0.00 O ATOM 568 CB SER A 41 0.628 6.183 11.281 1.00 0.00 C ATOM 569 OG SER A 41 1.229 6.545 12.512 1.00 0.00 O ATOM 0 H SER A 41 2.508 5.578 9.602 1.00 0.00 H new ATOM 0 HA SER A 41 1.097 4.138 11.748 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.919 6.894 10.508 1.00 0.00 H new ATOM 0 HB3 SER A 41 -0.457 6.238 11.372 1.00 0.00 H new ATOM 0 HG SER A 41 0.952 7.453 12.757 1.00 0.00 H new ATOM 575 N CYS A 42 -0.036 4.693 8.690 1.00 0.00 N ATOM 576 CA CYS A 42 -0.986 4.221 7.690 1.00 0.00 C ATOM 577 C CYS A 42 -0.874 2.711 7.503 1.00 0.00 C ATOM 578 O CYS A 42 -1.878 1.998 7.510 1.00 0.00 O ATOM 579 CB CYS A 42 -0.747 4.930 6.356 1.00 0.00 C ATOM 580 SG CYS A 42 -0.904 6.743 6.439 1.00 0.00 S ATOM 0 H CYS A 42 0.586 5.433 8.364 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.991 4.452 8.042 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.251 4.678 5.997 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.456 4.548 5.621 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.893 7.235 5.236 1.00 0.00 H new ATOM 585 N PHE A 43 0.353 2.230 7.337 1.00 0.00 N ATOM 586 CA PHE A 43 0.597 0.805 7.147 1.00 0.00 C ATOM 587 C PHE A 43 0.017 -0.005 8.304 1.00 0.00 C ATOM 588 O PHE A 43 0.599 -0.063 9.387 1.00 0.00 O ATOM 589 CB PHE A 43 2.098 0.534 7.023 1.00 0.00 C ATOM 590 CG PHE A 43 2.419 -0.857 6.557 1.00 0.00 C ATOM 591 CD1 PHE A 43 2.397 -1.173 5.208 1.00 0.00 C ATOM 592 CD2 PHE A 43 2.745 -1.849 7.468 1.00 0.00 C ATOM 593 CE1 PHE A 43 2.691 -2.453 4.777 1.00 0.00 C ATOM 594 CE2 PHE A 43 3.042 -3.130 7.043 1.00 0.00 C ATOM 595 CZ PHE A 43 3.016 -3.432 5.696 1.00 0.00 C ATOM 0 H PHE A 43 1.195 2.806 7.330 1.00 0.00 H new ATOM 0 HA PHE A 43 0.102 0.497 6.226 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.532 1.251 6.327 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.571 0.703 7.991 1.00 0.00 H new ATOM 0 HD1 PHE A 43 2.147 -0.410 4.485 1.00 0.00 H new ATOM 0 HD2 PHE A 43 2.767 -1.618 8.523 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.667 -2.688 3.723 1.00 0.00 H new ATOM 0 HE2 PHE A 43 3.294 -3.894 7.764 1.00 0.00 H new ATOM 0 HZ PHE A 43 3.249 -4.432 5.361 1.00 0.00 H new ATOM 605 N ARG A 44 -1.133 -0.626 8.065 1.00 0.00 N ATOM 606 CA ARG A 44 -1.793 -1.430 9.086 1.00 0.00 C ATOM 607 C ARG A 44 -2.535 -2.606 8.457 1.00 0.00 C ATOM 608 O ARG A 44 -2.653 -2.697 7.235 1.00 0.00 O ATOM 609 CB ARG A 44 -2.768 -0.570 9.892 1.00 0.00 C ATOM 610 CG ARG A 44 -2.157 0.721 10.410 1.00 0.00 C ATOM 611 CD ARG A 44 -3.228 1.726 10.804 1.00 0.00 C ATOM 612 NE ARG A 44 -2.706 2.763 11.690 1.00 0.00 N ATOM 613 CZ ARG A 44 -3.419 3.805 12.102 1.00 0.00 C ATOM 614 NH1 ARG A 44 -4.678 3.947 11.711 1.00 0.00 N ATOM 615 NH2 ARG A 44 -2.874 4.707 12.908 1.00 0.00 N ATOM 0 H ARG A 44 -1.627 -0.588 7.173 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.027 -1.822 9.755 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.629 -0.330 9.268 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.139 -1.151 10.736 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -1.524 0.505 11.271 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.515 1.154 9.643 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.638 2.189 9.907 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -4.049 1.206 11.298 1.00 0.00 H new ATOM 0 HE ARG A 44 -1.741 2.683 12.010 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.101 3.255 11.092 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.223 4.748 12.029 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -1.906 4.601 13.212 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.423 5.507 13.224 1.00 0.00 H new ATOM 629 N CYS A 45 -3.034 -3.504 9.300 1.00 0.00 N ATOM 630 CA CYS A 45 -3.764 -4.674 8.828 1.00 0.00 C ATOM 631 C CYS A 45 -4.878 -4.269 7.868 1.00 0.00 C ATOM 632 O CYS A 45 -5.261 -3.101 7.801 1.00 0.00 O ATOM 633 CB CYS A 45 -4.350 -5.447 10.011 1.00 0.00 C ATOM 634 SG CYS A 45 -5.005 -7.090 9.575 1.00 0.00 S ATOM 0 H CYS A 45 -2.946 -3.443 10.314 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.064 -5.317 8.294 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -3.578 -5.566 10.772 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.150 -4.856 10.457 1.00 0.00 H new ATOM 0 HG CYS A 45 -4.638 -7.956 10.473 1.00 0.00 H new ATOM 639 N HIS A 46 -5.396 -5.244 7.126 1.00 0.00 N ATOM 640 CA HIS A 46 -6.467 -4.990 6.170 1.00 0.00 C ATOM 641 C HIS A 46 -7.812 -5.449 6.726 1.00 0.00 C ATOM 642 O HIS A 46 -8.847 -5.306 6.074 1.00 0.00 O ATOM 643 CB HIS A 46 -6.179 -5.702 4.848 1.00 0.00 C ATOM 644 CG HIS A 46 -7.270 -5.546 3.833 1.00 0.00 C ATOM 645 ND1 HIS A 46 -7.228 -4.612 2.820 1.00 0.00 N ATOM 646 CD2 HIS A 46 -8.437 -6.214 3.679 1.00 0.00 C ATOM 647 CE1 HIS A 46 -8.323 -4.711 2.087 1.00 0.00 C ATOM 648 NE2 HIS A 46 -9.073 -5.676 2.587 1.00 0.00 N ATOM 0 H HIS A 46 -5.091 -6.216 7.169 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.515 -3.916 5.993 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -5.249 -5.315 4.432 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -6.024 -6.763 5.043 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -8.800 -7.020 4.299 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -8.564 -4.106 1.226 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -9.978 -5.974 2.222 1.00 0.00 H new ATOM 656 N THR A 47 -7.789 -6.002 7.934 1.00 0.00 N ATOM 657 CA THR A 47 -9.005 -6.484 8.577 1.00 0.00 C ATOM 658 C THR A 47 -9.231 -5.791 9.917 1.00 0.00 C ATOM 659 O THR A 47 -10.369 -5.570 10.329 1.00 0.00 O ATOM 660 CB THR A 47 -8.957 -8.007 8.801 1.00 0.00 C ATOM 661 OG1 THR A 47 -9.140 -8.691 7.556 1.00 0.00 O ATOM 662 CG2 THR A 47 -10.029 -8.443 9.788 1.00 0.00 C ATOM 0 H THR A 47 -6.941 -6.127 8.487 1.00 0.00 H new ATOM 0 HA THR A 47 -9.831 -6.249 7.906 1.00 0.00 H new ATOM 0 HB THR A 47 -7.981 -8.261 9.214 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.106 -9.659 7.706 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.975 -9.522 9.930 1.00 0.00 H new ATOM 0 HG22 THR A 47 -9.869 -7.943 10.743 1.00 0.00 H new ATOM 0 HG23 THR A 47 -11.012 -8.177 9.399 1.00 0.00 H new ATOM 670 N CYS A 48 -8.138 -5.451 10.592 1.00 0.00 N ATOM 671 CA CYS A 48 -8.216 -4.783 11.886 1.00 0.00 C ATOM 672 C CYS A 48 -7.504 -3.434 11.845 1.00 0.00 C ATOM 673 O CYS A 48 -7.582 -2.652 12.792 1.00 0.00 O ATOM 674 CB CYS A 48 -7.600 -5.664 12.975 1.00 0.00 C ATOM 675 SG CYS A 48 -5.865 -6.124 12.667 1.00 0.00 S ATOM 0 H CYS A 48 -7.188 -5.627 10.265 1.00 0.00 H new ATOM 0 HA CYS A 48 -9.268 -4.612 12.117 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -7.662 -5.140 13.929 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -8.194 -6.573 13.071 1.00 0.00 H new ATOM 0 HG CYS A 48 -5.785 -6.799 11.559 1.00 0.00 H new ATOM 680 N GLU A 49 -6.812 -3.169 10.742 1.00 0.00 N ATOM 681 CA GLU A 49 -6.087 -1.915 10.578 1.00 0.00 C ATOM 682 C GLU A 49 -5.161 -1.663 11.764 1.00 0.00 C ATOM 683 O GLU A 49 -5.177 -0.587 12.360 1.00 0.00 O ATOM 684 CB GLU A 49 -7.067 -0.750 10.426 1.00 0.00 C ATOM 685 CG GLU A 49 -8.149 -0.996 9.388 1.00 0.00 C ATOM 686 CD GLU A 49 -9.381 -1.657 9.977 1.00 0.00 C ATOM 687 OE1 GLU A 49 -9.721 -1.352 11.139 1.00 0.00 O ATOM 688 OE2 GLU A 49 -10.005 -2.479 9.273 1.00 0.00 O ATOM 0 H GLU A 49 -6.738 -3.806 9.949 1.00 0.00 H new ATOM 0 HA GLU A 49 -5.481 -1.991 9.675 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.538 -0.554 11.389 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -6.512 0.148 10.154 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -8.433 -0.047 8.932 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -7.749 -1.625 8.593 1.00 0.00 H new ATOM 695 N ALA A 50 -4.355 -2.665 12.101 1.00 0.00 N ATOM 696 CA ALA A 50 -3.421 -2.552 13.215 1.00 0.00 C ATOM 697 C ALA A 50 -2.006 -2.272 12.719 1.00 0.00 C ATOM 698 O ALA A 50 -1.551 -2.865 11.740 1.00 0.00 O ATOM 699 CB ALA A 50 -3.446 -3.820 14.055 1.00 0.00 C ATOM 0 H ALA A 50 -4.330 -3.563 11.619 1.00 0.00 H new ATOM 0 HA ALA A 50 -3.734 -1.712 13.835 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -2.744 -3.722 14.883 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -4.451 -3.977 14.448 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.161 -4.672 13.437 1.00 0.00 H new ATOM 705 N THR A 51 -1.314 -1.364 13.399 1.00 0.00 N ATOM 706 CA THR A 51 0.048 -1.004 13.027 1.00 0.00 C ATOM 707 C THR A 51 0.898 -2.246 12.785 1.00 0.00 C ATOM 708 O THR A 51 1.431 -2.838 13.724 1.00 0.00 O ATOM 709 CB THR A 51 0.718 -0.140 14.112 1.00 0.00 C ATOM 710 OG1 THR A 51 -0.121 0.973 14.439 1.00 0.00 O ATOM 711 CG2 THR A 51 2.075 0.362 13.643 1.00 0.00 C ATOM 0 H THR A 51 -1.675 -0.864 14.211 1.00 0.00 H new ATOM 0 HA THR A 51 -0.019 -0.427 12.105 1.00 0.00 H new ATOM 0 HB THR A 51 0.864 -0.758 14.998 1.00 0.00 H new ATOM 0 HG1 THR A 51 0.311 1.516 15.131 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.529 0.970 14.426 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.721 -0.488 13.423 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.949 0.964 12.743 1.00 0.00 H new ATOM 719 N LEU A 52 1.023 -2.635 11.521 1.00 0.00 N ATOM 720 CA LEU A 52 1.810 -3.807 11.156 1.00 0.00 C ATOM 721 C LEU A 52 3.298 -3.554 11.375 1.00 0.00 C ATOM 722 O LEU A 52 4.000 -3.097 10.473 1.00 0.00 O ATOM 723 CB LEU A 52 1.556 -4.182 9.695 1.00 0.00 C ATOM 724 CG LEU A 52 0.121 -4.580 9.344 1.00 0.00 C ATOM 725 CD1 LEU A 52 0.010 -4.930 7.868 1.00 0.00 C ATOM 726 CD2 LEU A 52 -0.334 -5.748 10.207 1.00 0.00 C ATOM 0 H LEU A 52 0.589 -2.156 10.732 1.00 0.00 H new ATOM 0 HA LEU A 52 1.502 -4.634 11.796 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.841 -3.336 9.069 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.216 -5.009 9.433 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.531 -3.730 9.544 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.018 -5.211 7.637 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.294 -4.066 7.267 1.00 0.00 H new ATOM 0 HD13 LEU A 52 0.674 -5.764 7.641 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -1.357 -6.018 9.944 1.00 0.00 H new ATOM 0 HD22 LEU A 52 0.322 -6.602 10.038 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.293 -5.462 11.258 1.00 0.00 H new ATOM 738 N TRP A 53 3.773 -3.856 12.578 1.00 0.00 N ATOM 739 CA TRP A 53 5.179 -3.663 12.916 1.00 0.00 C ATOM 740 C TRP A 53 6.078 -4.464 11.980 1.00 0.00 C ATOM 741 O TRP A 53 5.678 -5.483 11.417 1.00 0.00 O ATOM 742 CB TRP A 53 5.437 -4.074 14.366 1.00 0.00 C ATOM 743 CG TRP A 53 4.298 -3.754 15.286 1.00 0.00 C ATOM 744 CD1 TRP A 53 3.198 -4.527 15.527 1.00 0.00 C ATOM 745 CD2 TRP A 53 4.146 -2.576 16.086 1.00 0.00 C ATOM 746 NE1 TRP A 53 2.371 -3.900 16.428 1.00 0.00 N ATOM 747 CE2 TRP A 53 2.931 -2.702 16.787 1.00 0.00 C ATOM 748 CE3 TRP A 53 4.920 -1.428 16.279 1.00 0.00 C ATOM 749 CZ2 TRP A 53 2.474 -1.722 17.664 1.00 0.00 C ATOM 750 CZ3 TRP A 53 4.464 -0.457 17.150 1.00 0.00 C ATOM 751 CH2 TRP A 53 3.251 -0.609 17.834 1.00 0.00 C ATOM 0 H TRP A 53 3.205 -4.235 13.336 1.00 0.00 H new ATOM 0 HA TRP A 53 5.414 -2.605 12.798 1.00 0.00 H new ATOM 0 HB2 TRP A 53 5.634 -5.145 14.403 1.00 0.00 H new ATOM 0 HB3 TRP A 53 6.336 -3.572 14.724 1.00 0.00 H new ATOM 0 HD1 TRP A 53 3.006 -5.489 15.076 1.00 0.00 H new ATOM 0 HE1 TRP A 53 1.484 -4.267 16.773 1.00 0.00 H new ATOM 0 HE3 TRP A 53 5.857 -1.302 15.757 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 1.539 -1.836 18.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.053 0.435 17.306 1.00 0.00 H new ATOM 0 HH2 TRP A 53 2.923 0.168 18.509 1.00 0.00 H new ATOM 762 N PRO A 54 7.323 -3.994 11.808 1.00 0.00 N ATOM 763 CA PRO A 54 8.305 -4.652 10.941 1.00 0.00 C ATOM 764 C PRO A 54 8.780 -5.984 11.511 1.00 0.00 C ATOM 765 O PRO A 54 9.837 -6.061 12.138 1.00 0.00 O ATOM 766 CB PRO A 54 9.460 -3.650 10.889 1.00 0.00 C ATOM 767 CG PRO A 54 9.339 -2.866 12.150 1.00 0.00 C ATOM 768 CD PRO A 54 7.867 -2.785 12.448 1.00 0.00 C ATOM 0 HA PRO A 54 7.889 -4.894 9.963 1.00 0.00 H new ATOM 0 HB2 PRO A 54 10.422 -4.158 10.830 1.00 0.00 H new ATOM 0 HB3 PRO A 54 9.386 -3.005 10.013 1.00 0.00 H new ATOM 0 HG2 PRO A 54 9.876 -3.352 12.965 1.00 0.00 H new ATOM 0 HG3 PRO A 54 9.769 -1.871 12.034 1.00 0.00 H new ATOM 0 HD2 PRO A 54 7.674 -2.777 13.521 1.00 0.00 H new ATOM 0 HD3 PRO A 54 7.423 -1.878 12.037 1.00 0.00 H new ATOM 776 N GLY A 55 7.994 -7.033 11.290 1.00 0.00 N ATOM 777 CA GLY A 55 8.352 -8.348 11.788 1.00 0.00 C ATOM 778 C GLY A 55 7.164 -9.095 12.361 1.00 0.00 C ATOM 779 O GLY A 55 7.294 -10.234 12.807 1.00 0.00 O ATOM 0 H GLY A 55 7.115 -6.995 10.774 1.00 0.00 H new ATOM 0 HA2 GLY A 55 8.789 -8.933 10.979 1.00 0.00 H new ATOM 0 HA3 GLY A 55 9.118 -8.246 12.557 1.00 0.00 H new ATOM 783 N GLY A 56 6.001 -8.450 12.351 1.00 0.00 N ATOM 784 CA GLY A 56 4.802 -9.076 12.878 1.00 0.00 C ATOM 785 C GLY A 56 3.640 -9.011 11.907 1.00 0.00 C ATOM 786 O GLY A 56 2.513 -8.705 12.296 1.00 0.00 O ATOM 0 H GLY A 56 5.868 -7.506 11.988 1.00 0.00 H new ATOM 0 HA2 GLY A 56 5.015 -10.118 13.116 1.00 0.00 H new ATOM 0 HA3 GLY A 56 4.520 -8.587 13.810 1.00 0.00 H new ATOM 790 N TYR A 57 3.913 -9.300 10.639 1.00 0.00 N ATOM 791 CA TYR A 57 2.882 -9.269 9.609 1.00 0.00 C ATOM 792 C TYR A 57 3.283 -10.125 8.411 1.00 0.00 C ATOM 793 O TYR A 57 4.401 -10.635 8.347 1.00 0.00 O ATOM 794 CB TYR A 57 2.625 -7.830 9.158 1.00 0.00 C ATOM 795 CG TYR A 57 3.722 -7.264 8.285 1.00 0.00 C ATOM 796 CD1 TYR A 57 4.933 -6.859 8.832 1.00 0.00 C ATOM 797 CD2 TYR A 57 3.547 -7.134 6.912 1.00 0.00 C ATOM 798 CE1 TYR A 57 5.938 -6.341 8.038 1.00 0.00 C ATOM 799 CE2 TYR A 57 4.547 -6.618 6.111 1.00 0.00 C ATOM 800 CZ TYR A 57 5.740 -6.222 6.678 1.00 0.00 C ATOM 801 OH TYR A 57 6.739 -5.707 5.884 1.00 0.00 O ATOM 0 H TYR A 57 4.840 -9.558 10.300 1.00 0.00 H new ATOM 0 HA TYR A 57 1.966 -9.678 10.035 1.00 0.00 H new ATOM 0 HB2 TYR A 57 1.682 -7.792 8.612 1.00 0.00 H new ATOM 0 HB3 TYR A 57 2.510 -7.197 10.038 1.00 0.00 H new ATOM 0 HD1 TYR A 57 5.092 -6.951 9.896 1.00 0.00 H new ATOM 0 HD2 TYR A 57 2.614 -7.442 6.464 1.00 0.00 H new ATOM 0 HE1 TYR A 57 6.874 -6.031 8.480 1.00 0.00 H new ATOM 0 HE2 TYR A 57 4.395 -6.525 5.046 1.00 0.00 H new ATOM 0 HH TYR A 57 6.440 -5.692 4.951 1.00 0.00 H new ATOM 811 N GLU A 58 2.362 -10.277 7.465 1.00 0.00 N ATOM 812 CA GLU A 58 2.619 -11.071 6.270 1.00 0.00 C ATOM 813 C GLU A 58 1.684 -10.663 5.134 1.00 0.00 C ATOM 814 O GLU A 58 0.563 -10.214 5.371 1.00 0.00 O ATOM 815 CB GLU A 58 2.450 -12.561 6.574 1.00 0.00 C ATOM 816 CG GLU A 58 3.568 -13.139 7.426 1.00 0.00 C ATOM 817 CD GLU A 58 3.527 -14.653 7.491 1.00 0.00 C ATOM 818 OE1 GLU A 58 2.466 -15.203 7.852 1.00 0.00 O ATOM 819 OE2 GLU A 58 4.557 -15.289 7.183 1.00 0.00 O ATOM 0 H GLU A 58 1.432 -9.861 7.503 1.00 0.00 H new ATOM 0 HA GLU A 58 3.646 -10.886 5.956 1.00 0.00 H new ATOM 0 HB2 GLU A 58 1.499 -12.713 7.085 1.00 0.00 H new ATOM 0 HB3 GLU A 58 2.399 -13.111 5.635 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.529 -12.822 7.021 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.498 -12.733 8.435 1.00 0.00 H new ATOM 826 N GLN A 59 2.155 -10.824 3.902 1.00 0.00 N ATOM 827 CA GLN A 59 1.362 -10.471 2.730 1.00 0.00 C ATOM 828 C GLN A 59 0.860 -11.722 2.016 1.00 0.00 C ATOM 829 O GLN A 59 1.618 -12.398 1.320 1.00 0.00 O ATOM 830 CB GLN A 59 2.188 -9.617 1.767 1.00 0.00 C ATOM 831 CG GLN A 59 1.475 -9.311 0.460 1.00 0.00 C ATOM 832 CD GLN A 59 2.434 -9.148 -0.703 1.00 0.00 C ATOM 833 OE1 GLN A 59 3.644 -9.322 -0.555 1.00 0.00 O ATOM 834 NE2 GLN A 59 1.897 -8.813 -1.871 1.00 0.00 N ATOM 0 H GLN A 59 3.081 -11.196 3.689 1.00 0.00 H new ATOM 0 HA GLN A 59 0.500 -9.895 3.066 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.448 -8.679 2.258 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.123 -10.132 1.549 1.00 0.00 H new ATOM 0 HG2 GLN A 59 0.772 -10.114 0.237 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.890 -8.398 0.574 1.00 0.00 H new ATOM 0 HE21 GLN A 59 0.889 -8.679 -1.949 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.493 -8.690 -2.690 1.00 0.00 H new ATOM 843 N HIS A 60 -0.422 -12.024 2.193 1.00 0.00 N ATOM 844 CA HIS A 60 -1.026 -13.194 1.565 1.00 0.00 C ATOM 845 C HIS A 60 -0.898 -13.122 0.047 1.00 0.00 C ATOM 846 O HIS A 60 -1.270 -12.134 -0.586 1.00 0.00 O ATOM 847 CB HIS A 60 -2.498 -13.308 1.960 1.00 0.00 C ATOM 848 CG HIS A 60 -3.081 -14.666 1.714 1.00 0.00 C ATOM 849 ND1 HIS A 60 -3.833 -14.971 0.600 1.00 0.00 N ATOM 850 CD2 HIS A 60 -3.017 -15.803 2.446 1.00 0.00 C ATOM 851 CE1 HIS A 60 -4.208 -16.237 0.657 1.00 0.00 C ATOM 852 NE2 HIS A 60 -3.725 -16.764 1.768 1.00 0.00 N ATOM 0 H HIS A 60 -1.063 -11.475 2.766 1.00 0.00 H new ATOM 0 HA HIS A 60 -0.495 -14.079 1.915 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -2.602 -13.063 3.017 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -3.073 -12.568 1.403 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -4.064 -14.321 -0.151 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -2.504 -15.930 3.388 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.807 -16.753 -0.079 1.00 0.00 H new ATOM 860 N PRO A 61 -0.358 -14.194 -0.553 1.00 0.00 N ATOM 861 CA PRO A 61 -0.169 -14.276 -2.005 1.00 0.00 C ATOM 862 C PRO A 61 -1.490 -14.399 -2.756 1.00 0.00 C ATOM 863 O PRO A 61 -1.626 -13.908 -3.876 1.00 0.00 O ATOM 864 CB PRO A 61 0.666 -15.547 -2.182 1.00 0.00 C ATOM 865 CG PRO A 61 0.352 -16.377 -0.985 1.00 0.00 C ATOM 866 CD PRO A 61 0.107 -15.408 0.138 1.00 0.00 C ATOM 0 HA PRO A 61 0.303 -13.379 -2.406 1.00 0.00 H new ATOM 0 HB2 PRO A 61 0.405 -16.067 -3.104 1.00 0.00 H new ATOM 0 HB3 PRO A 61 1.730 -15.317 -2.236 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -0.525 -17.000 -1.161 1.00 0.00 H new ATOM 0 HG3 PRO A 61 1.177 -17.048 -0.748 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -0.640 -15.784 0.837 1.00 0.00 H new ATOM 0 HD3 PRO A 61 1.014 -15.221 0.712 1.00 0.00 H new ATOM 874 N GLY A 62 -2.462 -15.056 -2.131 1.00 0.00 N ATOM 875 CA GLY A 62 -3.761 -15.230 -2.756 1.00 0.00 C ATOM 876 C GLY A 62 -4.262 -13.960 -3.415 1.00 0.00 C ATOM 877 O GLY A 62 -4.181 -13.812 -4.634 1.00 0.00 O ATOM 0 H GLY A 62 -2.374 -15.471 -1.203 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.699 -16.022 -3.502 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.481 -15.555 -2.005 1.00 0.00 H new ATOM 881 N ASP A 63 -4.782 -13.042 -2.607 1.00 0.00 N ATOM 882 CA ASP A 63 -5.300 -11.779 -3.119 1.00 0.00 C ATOM 883 C ASP A 63 -4.160 -10.842 -3.507 1.00 0.00 C ATOM 884 O ASP A 63 -4.113 -10.335 -4.627 1.00 0.00 O ATOM 885 CB ASP A 63 -6.194 -11.109 -2.075 1.00 0.00 C ATOM 886 CG ASP A 63 -7.617 -11.631 -2.111 1.00 0.00 C ATOM 887 OD1 ASP A 63 -7.888 -12.661 -1.460 1.00 0.00 O ATOM 888 OD2 ASP A 63 -8.460 -11.009 -2.791 1.00 0.00 O ATOM 0 H ASP A 63 -4.856 -13.149 -1.595 1.00 0.00 H new ATOM 0 HA ASP A 63 -5.891 -11.991 -4.010 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -5.775 -11.274 -1.082 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -6.201 -10.032 -2.244 1.00 0.00 H new ATOM 893 N GLY A 64 -3.242 -10.616 -2.571 1.00 0.00 N ATOM 894 CA GLY A 64 -2.116 -9.739 -2.834 1.00 0.00 C ATOM 895 C GLY A 64 -2.108 -8.520 -1.933 1.00 0.00 C ATOM 896 O GLY A 64 -1.790 -7.415 -2.375 1.00 0.00 O ATOM 0 H GLY A 64 -3.258 -11.024 -1.636 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.188 -10.294 -2.698 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.145 -9.417 -3.875 1.00 0.00 H new ATOM 900 N HIS A 65 -2.459 -8.719 -0.667 1.00 0.00 N ATOM 901 CA HIS A 65 -2.491 -7.626 0.299 1.00 0.00 C ATOM 902 C HIS A 65 -1.659 -7.965 1.532 1.00 0.00 C ATOM 903 O HIS A 65 -0.994 -9.000 1.579 1.00 0.00 O ATOM 904 CB HIS A 65 -3.933 -7.324 0.709 1.00 0.00 C ATOM 905 CG HIS A 65 -4.837 -7.033 -0.448 1.00 0.00 C ATOM 906 ND1 HIS A 65 -5.604 -5.891 -0.536 1.00 0.00 N ATOM 907 CD2 HIS A 65 -5.094 -7.744 -1.572 1.00 0.00 C ATOM 908 CE1 HIS A 65 -6.294 -5.912 -1.662 1.00 0.00 C ATOM 909 NE2 HIS A 65 -6.002 -7.026 -2.309 1.00 0.00 N ATOM 0 H HIS A 65 -2.725 -9.627 -0.286 1.00 0.00 H new ATOM 0 HA HIS A 65 -2.062 -6.743 -0.174 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.330 -8.174 1.264 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.938 -6.470 1.387 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -4.664 -8.698 -1.839 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -6.980 -5.148 -1.997 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.389 -7.307 -3.210 1.00 0.00 H new ATOM 917 N PHE A 66 -1.700 -7.086 2.527 1.00 0.00 N ATOM 918 CA PHE A 66 -0.948 -7.291 3.760 1.00 0.00 C ATOM 919 C PHE A 66 -1.888 -7.425 4.954 1.00 0.00 C ATOM 920 O PHE A 66 -2.738 -6.565 5.188 1.00 0.00 O ATOM 921 CB PHE A 66 0.024 -6.132 3.988 1.00 0.00 C ATOM 922 CG PHE A 66 1.154 -6.093 2.999 1.00 0.00 C ATOM 923 CD1 PHE A 66 0.969 -5.551 1.738 1.00 0.00 C ATOM 924 CD2 PHE A 66 2.400 -6.598 3.332 1.00 0.00 C ATOM 925 CE1 PHE A 66 2.007 -5.515 0.826 1.00 0.00 C ATOM 926 CE2 PHE A 66 3.442 -6.564 2.424 1.00 0.00 C ATOM 927 CZ PHE A 66 3.245 -6.021 1.170 1.00 0.00 C ATOM 0 H PHE A 66 -2.246 -6.225 2.504 1.00 0.00 H new ATOM 0 HA PHE A 66 -0.381 -8.217 3.661 1.00 0.00 H new ATOM 0 HB2 PHE A 66 -0.526 -5.192 3.937 1.00 0.00 H new ATOM 0 HB3 PHE A 66 0.435 -6.206 4.995 1.00 0.00 H new ATOM 0 HD1 PHE A 66 0.003 -5.152 1.464 1.00 0.00 H new ATOM 0 HD2 PHE A 66 2.559 -7.023 4.312 1.00 0.00 H new ATOM 0 HE1 PHE A 66 1.850 -5.091 -0.155 1.00 0.00 H new ATOM 0 HE2 PHE A 66 4.409 -6.962 2.695 1.00 0.00 H new ATOM 0 HZ PHE A 66 4.058 -5.992 0.459 1.00 0.00 H new ATOM 937 N TYR A 67 -1.729 -8.508 5.706 1.00 0.00 N ATOM 938 CA TYR A 67 -2.564 -8.757 6.875 1.00 0.00 C ATOM 939 C TYR A 67 -1.714 -9.155 8.077 1.00 0.00 C ATOM 940 O TYR A 67 -0.542 -9.504 7.936 1.00 0.00 O ATOM 941 CB TYR A 67 -3.587 -9.854 6.573 1.00 0.00 C ATOM 942 CG TYR A 67 -4.327 -9.650 5.270 1.00 0.00 C ATOM 943 CD1 TYR A 67 -3.768 -10.046 4.061 1.00 0.00 C ATOM 944 CD2 TYR A 67 -5.585 -9.062 5.249 1.00 0.00 C ATOM 945 CE1 TYR A 67 -4.441 -9.861 2.869 1.00 0.00 C ATOM 946 CE2 TYR A 67 -6.266 -8.874 4.061 1.00 0.00 C ATOM 947 CZ TYR A 67 -5.689 -9.275 2.874 1.00 0.00 C ATOM 948 OH TYR A 67 -6.363 -9.090 1.688 1.00 0.00 O ATOM 0 H TYR A 67 -1.029 -9.228 5.527 1.00 0.00 H new ATOM 0 HA TYR A 67 -3.092 -7.834 7.116 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -3.077 -10.817 6.545 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -4.309 -9.900 7.388 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -2.791 -10.506 4.053 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -6.039 -8.746 6.177 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -3.992 -10.174 1.938 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -7.244 -8.416 4.062 1.00 0.00 H new ATOM 0 HH TYR A 67 -7.228 -8.666 1.866 1.00 0.00 H new ATOM 958 N CYS A 68 -2.315 -9.102 9.262 1.00 0.00 N ATOM 959 CA CYS A 68 -1.615 -9.456 10.491 1.00 0.00 C ATOM 960 C CYS A 68 -1.491 -10.971 10.628 1.00 0.00 C ATOM 961 O CYS A 68 -2.100 -11.726 9.869 1.00 0.00 O ATOM 962 CB CYS A 68 -2.350 -8.882 11.704 1.00 0.00 C ATOM 963 SG CYS A 68 -4.002 -9.597 11.980 1.00 0.00 S ATOM 0 H CYS A 68 -3.285 -8.817 9.396 1.00 0.00 H new ATOM 0 HA CYS A 68 -0.613 -9.029 10.446 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -1.742 -9.045 12.594 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -2.449 -7.804 11.579 1.00 0.00 H new ATOM 0 HG CYS A 68 -4.542 -9.050 13.028 1.00 0.00 H new ATOM 968 N LEU A 69 -0.699 -11.408 11.600 1.00 0.00 N ATOM 969 CA LEU A 69 -0.494 -12.833 11.838 1.00 0.00 C ATOM 970 C LEU A 69 -1.681 -13.437 12.583 1.00 0.00 C ATOM 971 O LEU A 69 -1.611 -14.565 13.069 1.00 0.00 O ATOM 972 CB LEU A 69 0.791 -13.057 12.637 1.00 0.00 C ATOM 973 CG LEU A 69 1.972 -12.155 12.275 1.00 0.00 C ATOM 974 CD1 LEU A 69 3.184 -12.496 13.128 1.00 0.00 C ATOM 975 CD2 LEU A 69 2.306 -12.281 10.796 1.00 0.00 C ATOM 0 H LEU A 69 -0.188 -10.796 12.237 1.00 0.00 H new ATOM 0 HA LEU A 69 -0.405 -13.328 10.871 1.00 0.00 H new ATOM 0 HB2 LEU A 69 0.566 -12.920 13.695 1.00 0.00 H new ATOM 0 HB3 LEU A 69 1.099 -14.095 12.508 1.00 0.00 H new ATOM 0 HG LEU A 69 1.690 -11.121 12.476 1.00 0.00 H new ATOM 0 HD11 LEU A 69 4.015 -11.844 12.857 1.00 0.00 H new ATOM 0 HD12 LEU A 69 2.940 -12.354 14.181 1.00 0.00 H new ATOM 0 HD13 LEU A 69 3.467 -13.535 12.959 1.00 0.00 H new ATOM 0 HD21 LEU A 69 3.149 -11.632 10.557 1.00 0.00 H new ATOM 0 HD22 LEU A 69 2.568 -13.314 10.569 1.00 0.00 H new ATOM 0 HD23 LEU A 69 1.441 -11.987 10.201 1.00 0.00 H new ATOM 987 N GLN A 70 -2.769 -12.678 12.665 1.00 0.00 N ATOM 988 CA GLN A 70 -3.971 -13.140 13.349 1.00 0.00 C ATOM 989 C GLN A 70 -5.172 -13.122 12.410 1.00 0.00 C ATOM 990 O GLN A 70 -6.235 -13.653 12.734 1.00 0.00 O ATOM 991 CB GLN A 70 -4.253 -12.268 14.574 1.00 0.00 C ATOM 992 CG GLN A 70 -5.493 -12.688 15.347 1.00 0.00 C ATOM 993 CD GLN A 70 -5.542 -12.090 16.740 1.00 0.00 C ATOM 994 OE1 GLN A 70 -4.935 -11.053 17.004 1.00 0.00 O ATOM 995 NE2 GLN A 70 -6.268 -12.744 17.639 1.00 0.00 N ATOM 0 H GLN A 70 -2.843 -11.742 12.267 1.00 0.00 H new ATOM 0 HA GLN A 70 -3.802 -14.167 13.674 1.00 0.00 H new ATOM 0 HB2 GLN A 70 -3.391 -12.302 15.240 1.00 0.00 H new ATOM 0 HB3 GLN A 70 -4.368 -11.232 14.254 1.00 0.00 H new ATOM 0 HG2 GLN A 70 -6.382 -12.384 14.794 1.00 0.00 H new ATOM 0 HG3 GLN A 70 -5.520 -13.775 15.421 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -6.755 -13.601 17.376 1.00 0.00 H new ATOM 0 HE22 GLN A 70 -6.339 -12.390 18.593 1.00 0.00 H new ATOM 1004 N HIS A 71 -4.997 -12.508 11.244 1.00 0.00 N ATOM 1005 CA HIS A 71 -6.067 -12.422 10.257 1.00 0.00 C ATOM 1006 C HIS A 71 -5.610 -12.976 8.910 1.00 0.00 C ATOM 1007 O HIS A 71 -6.431 -13.321 8.059 1.00 0.00 O ATOM 1008 CB HIS A 71 -6.525 -10.972 10.096 1.00 0.00 C ATOM 1009 CG HIS A 71 -7.480 -10.524 11.159 1.00 0.00 C ATOM 1010 ND1 HIS A 71 -7.894 -9.216 11.296 1.00 0.00 N ATOM 1011 CD2 HIS A 71 -8.103 -11.219 12.140 1.00 0.00 C ATOM 1012 CE1 HIS A 71 -8.730 -9.125 12.315 1.00 0.00 C ATOM 1013 NE2 HIS A 71 -8.874 -10.327 12.844 1.00 0.00 N ATOM 0 H HIS A 71 -4.124 -12.063 10.960 1.00 0.00 H new ATOM 0 HA HIS A 71 -6.904 -13.023 10.612 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -5.651 -10.320 10.106 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -6.998 -10.855 9.121 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -8.011 -12.278 12.333 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -9.213 -8.222 12.657 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -9.462 -10.555 13.645 1.00 0.00 H new ATOM 1021 N LEU A 72 -4.298 -13.058 8.725 1.00 0.00 N ATOM 1022 CA LEU A 72 -3.731 -13.570 7.481 1.00 0.00 C ATOM 1023 C LEU A 72 -4.340 -14.921 7.121 1.00 0.00 C ATOM 1024 O LEU A 72 -4.204 -15.905 7.849 1.00 0.00 O ATOM 1025 CB LEU A 72 -2.212 -13.699 7.605 1.00 0.00 C ATOM 1026 CG LEU A 72 -1.463 -14.058 6.322 1.00 0.00 C ATOM 1027 CD1 LEU A 72 -1.035 -12.800 5.582 1.00 0.00 C ATOM 1028 CD2 LEU A 72 -0.256 -14.931 6.636 1.00 0.00 C ATOM 0 H LEU A 72 -3.606 -12.777 9.420 1.00 0.00 H new ATOM 0 HA LEU A 72 -3.965 -12.863 6.685 1.00 0.00 H new ATOM 0 HB2 LEU A 72 -1.817 -12.755 7.981 1.00 0.00 H new ATOM 0 HB3 LEU A 72 -1.992 -14.458 8.355 1.00 0.00 H new ATOM 0 HG LEU A 72 -2.137 -14.622 5.677 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.503 -13.077 4.672 1.00 0.00 H new ATOM 0 HD12 LEU A 72 -1.916 -12.212 5.324 1.00 0.00 H new ATOM 0 HD13 LEU A 72 -0.379 -12.208 6.220 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.266 -15.177 5.711 1.00 0.00 H new ATOM 0 HD22 LEU A 72 0.419 -14.393 7.301 1.00 0.00 H new ATOM 0 HD23 LEU A 72 -0.587 -15.849 7.121 1.00 0.00 H new ATOM 1040 N PRO A 73 -5.026 -14.974 5.970 1.00 0.00 N ATOM 1041 CA PRO A 73 -5.667 -16.200 5.486 1.00 0.00 C ATOM 1042 C PRO A 73 -4.652 -17.248 5.042 1.00 0.00 C ATOM 1043 O PRO A 73 -3.444 -17.023 5.110 1.00 0.00 O ATOM 1044 CB PRO A 73 -6.496 -15.720 4.292 1.00 0.00 C ATOM 1045 CG PRO A 73 -5.805 -14.486 3.823 1.00 0.00 C ATOM 1046 CD PRO A 73 -5.229 -13.840 5.053 1.00 0.00 C ATOM 0 HA PRO A 73 -6.256 -16.686 6.264 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -6.534 -16.475 3.507 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -7.525 -15.511 4.583 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -5.021 -14.727 3.105 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -6.502 -13.816 3.320 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -4.293 -13.326 4.836 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -5.909 -13.099 5.474 1.00 0.00 H new ATOM 1054 N GLN A 74 -5.151 -18.393 4.588 1.00 0.00 N ATOM 1055 CA GLN A 74 -4.287 -19.476 4.133 1.00 0.00 C ATOM 1056 C GLN A 74 -5.006 -20.358 3.118 1.00 0.00 C ATOM 1057 O GLN A 74 -5.954 -21.067 3.458 1.00 0.00 O ATOM 1058 CB GLN A 74 -3.822 -20.319 5.322 1.00 0.00 C ATOM 1059 CG GLN A 74 -2.519 -19.838 5.937 1.00 0.00 C ATOM 1060 CD GLN A 74 -1.361 -19.878 4.959 1.00 0.00 C ATOM 1061 OE1 GLN A 74 -1.499 -20.362 3.836 1.00 0.00 O ATOM 1062 NE2 GLN A 74 -0.211 -19.367 5.382 1.00 0.00 N ATOM 0 H GLN A 74 -6.149 -18.595 4.525 1.00 0.00 H new ATOM 0 HA GLN A 74 -3.417 -19.033 3.648 1.00 0.00 H new ATOM 0 HB2 GLN A 74 -4.599 -20.313 6.087 1.00 0.00 H new ATOM 0 HB3 GLN A 74 -3.701 -21.353 4.998 1.00 0.00 H new ATOM 0 HG2 GLN A 74 -2.648 -18.818 6.300 1.00 0.00 H new ATOM 0 HG3 GLN A 74 -2.280 -20.456 6.802 1.00 0.00 H new ATOM 0 HE21 GLN A 74 -0.142 -18.976 6.321 1.00 0.00 H new ATOM 0 HE22 GLN A 74 0.603 -19.366 4.768 1.00 0.00 H new