USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 317 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 13 CYS SG : rot 118:sc= -9.03! USER MOD Set 1.2: A 16 CYS SG : rot 68:sc= -3.12 USER MOD Set 1.3: A 29 CYS SG : rot -75:sc= -0.11 USER MOD Set 1.4: A 34 CYS SG : rot 168:sc= -3.26! USER MOD Set 1.5: A 38 TYR OH : rot 180:sc= -0.271 USER MOD Single : A 17 HIS : no HD1:sc= -1.2 K(o=-1.2,f=-2.5!) USER MOD Single : A 30 THR OG1 : rot -174:sc= -2.01 USER MOD Single : A 32 GLN : amide:sc= -0.0261 K(o=-0.026,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 176 N ALA A 12 36.990 0.985 -0.833 1.00 0.00 N ATOM 177 CA ALA A 12 35.754 1.610 -1.403 1.00 0.00 C ATOM 178 C ALA A 12 36.100 2.372 -2.688 1.00 0.00 C ATOM 179 O ALA A 12 37.195 2.866 -2.858 1.00 0.00 O ATOM 180 CB ALA A 12 35.162 2.583 -0.382 1.00 0.00 C ATOM 0 HA ALA A 12 35.029 0.829 -1.632 1.00 0.00 H new ATOM 0 HB1 ALA A 12 34.262 3.040 -0.794 1.00 0.00 H new ATOM 0 HB2 ALA A 12 34.910 2.044 0.531 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.892 3.360 -0.154 1.00 0.00 H new ATOM 186 N CYS A 13 35.165 2.459 -3.595 1.00 0.00 N ATOM 187 CA CYS A 13 35.411 3.176 -4.888 1.00 0.00 C ATOM 188 C CYS A 13 35.555 4.686 -4.625 1.00 0.00 C ATOM 189 O CYS A 13 35.176 5.179 -3.583 1.00 0.00 O ATOM 190 CB CYS A 13 34.229 2.909 -5.859 1.00 0.00 C ATOM 191 SG CYS A 13 33.113 1.654 -5.170 1.00 0.00 S ATOM 0 H CYS A 13 34.231 2.061 -3.498 1.00 0.00 H new ATOM 0 HA CYS A 13 36.333 2.810 -5.340 1.00 0.00 H new ATOM 0 HB2 CYS A 13 33.680 3.834 -6.037 1.00 0.00 H new ATOM 0 HB3 CYS A 13 34.611 2.575 -6.823 1.00 0.00 H new ATOM 0 HG CYS A 13 31.935 2.174 -4.987 1.00 0.00 H new ATOM 196 N PRO A 14 36.094 5.418 -5.574 1.00 0.00 N ATOM 197 CA PRO A 14 36.271 6.894 -5.442 1.00 0.00 C ATOM 198 C PRO A 14 34.945 7.652 -5.614 1.00 0.00 C ATOM 199 O PRO A 14 34.283 7.993 -4.653 1.00 0.00 O ATOM 200 CB PRO A 14 37.252 7.243 -6.573 1.00 0.00 C ATOM 201 CG PRO A 14 37.032 6.190 -7.616 1.00 0.00 C ATOM 202 CD PRO A 14 36.599 4.921 -6.870 1.00 0.00 C ATOM 0 HA PRO A 14 36.633 7.178 -4.454 1.00 0.00 H new ATOM 0 HB2 PRO A 14 37.058 8.239 -6.971 1.00 0.00 H new ATOM 0 HB3 PRO A 14 38.282 7.237 -6.218 1.00 0.00 H new ATOM 0 HG2 PRO A 14 36.267 6.502 -8.327 1.00 0.00 H new ATOM 0 HG3 PRO A 14 37.944 6.013 -8.186 1.00 0.00 H new ATOM 0 HD2 PRO A 14 35.827 4.381 -7.418 1.00 0.00 H new ATOM 0 HD3 PRO A 14 37.434 4.234 -6.735 1.00 0.00 H new ATOM 210 N ALA A 15 34.559 7.919 -6.833 1.00 0.00 N ATOM 211 CA ALA A 15 33.287 8.656 -7.079 1.00 0.00 C ATOM 212 C ALA A 15 32.097 7.823 -6.603 1.00 0.00 C ATOM 213 O ALA A 15 31.224 8.311 -5.913 1.00 0.00 O ATOM 214 CB ALA A 15 33.144 8.924 -8.580 1.00 0.00 C ATOM 0 H ALA A 15 35.074 7.656 -7.673 1.00 0.00 H new ATOM 0 HA ALA A 15 33.307 9.598 -6.530 1.00 0.00 H new ATOM 0 HB1 ALA A 15 32.215 9.463 -8.766 1.00 0.00 H new ATOM 0 HB2 ALA A 15 33.987 9.523 -8.925 1.00 0.00 H new ATOM 0 HB3 ALA A 15 33.128 7.977 -9.119 1.00 0.00 H new ATOM 220 N CYS A 16 32.051 6.567 -6.965 1.00 0.00 N ATOM 221 CA CYS A 16 30.911 5.700 -6.537 1.00 0.00 C ATOM 222 C CYS A 16 31.318 4.900 -5.301 1.00 0.00 C ATOM 223 O CYS A 16 31.425 3.695 -5.344 1.00 0.00 O ATOM 224 CB CYS A 16 30.548 4.736 -7.671 1.00 0.00 C ATOM 225 SG CYS A 16 31.943 3.626 -8.021 1.00 0.00 S ATOM 0 H CYS A 16 32.755 6.103 -7.539 1.00 0.00 H new ATOM 0 HA CYS A 16 30.049 6.324 -6.300 1.00 0.00 H new ATOM 0 HB2 CYS A 16 29.670 4.152 -7.395 1.00 0.00 H new ATOM 0 HB3 CYS A 16 30.288 5.299 -8.567 1.00 0.00 H new ATOM 0 HG CYS A 16 32.122 2.824 -7.014 1.00 0.00 H new ATOM 230 N HIS A 17 31.538 5.569 -4.200 1.00 0.00 N ATOM 231 CA HIS A 17 31.944 4.870 -2.947 1.00 0.00 C ATOM 232 C HIS A 17 31.144 3.585 -2.766 1.00 0.00 C ATOM 233 O HIS A 17 29.935 3.599 -2.650 1.00 0.00 O ATOM 234 CB HIS A 17 31.687 5.789 -1.751 1.00 0.00 C ATOM 235 CG HIS A 17 32.155 5.113 -0.492 1.00 0.00 C ATOM 236 ND1 HIS A 17 31.411 4.123 0.135 1.00 0.00 N ATOM 237 CD2 HIS A 17 33.287 5.271 0.269 1.00 0.00 C ATOM 238 CE1 HIS A 17 32.097 3.727 1.223 1.00 0.00 C ATOM 239 NE2 HIS A 17 33.245 4.395 1.349 1.00 0.00 N ATOM 0 H HIS A 17 31.452 6.582 -4.116 1.00 0.00 H new ATOM 0 HA HIS A 17 33.003 4.621 -3.013 1.00 0.00 H new ATOM 0 HB2 HIS A 17 32.212 6.735 -1.886 1.00 0.00 H new ATOM 0 HB3 HIS A 17 30.625 6.022 -1.679 1.00 0.00 H new ATOM 0 HD2 HIS A 17 34.086 5.967 0.061 1.00 0.00 H new ATOM 0 HE1 HIS A 17 31.760 2.964 1.909 1.00 0.00 H new ATOM 0 HE2 HIS A 17 33.945 4.286 2.083 1.00 0.00 H new ATOM 247 N ALA A 18 31.817 2.472 -2.729 1.00 0.00 N ATOM 248 CA ALA A 18 31.110 1.173 -2.543 1.00 0.00 C ATOM 249 C ALA A 18 32.149 0.038 -2.462 1.00 0.00 C ATOM 250 O ALA A 18 33.261 0.193 -2.917 1.00 0.00 O ATOM 251 CB ALA A 18 30.153 0.923 -3.729 1.00 0.00 C ATOM 0 H ALA A 18 32.831 2.403 -2.820 1.00 0.00 H new ATOM 0 HA ALA A 18 30.530 1.203 -1.621 1.00 0.00 H new ATOM 0 HB1 ALA A 18 29.639 -0.028 -3.588 1.00 0.00 H new ATOM 0 HB2 ALA A 18 29.420 1.728 -3.781 1.00 0.00 H new ATOM 0 HB3 ALA A 18 30.724 0.892 -4.657 1.00 0.00 H new ATOM 257 N PRO A 19 31.791 -1.096 -1.900 1.00 0.00 N ATOM 258 CA PRO A 19 32.733 -2.252 -1.779 1.00 0.00 C ATOM 259 C PRO A 19 33.408 -2.613 -3.113 1.00 0.00 C ATOM 260 O PRO A 19 32.786 -2.630 -4.164 1.00 0.00 O ATOM 261 CB PRO A 19 31.837 -3.407 -1.295 1.00 0.00 C ATOM 262 CG PRO A 19 30.681 -2.750 -0.612 1.00 0.00 C ATOM 263 CD PRO A 19 30.467 -1.409 -1.318 1.00 0.00 C ATOM 0 HA PRO A 19 33.557 -2.026 -1.103 1.00 0.00 H new ATOM 0 HB2 PRO A 19 31.502 -4.022 -2.130 1.00 0.00 H new ATOM 0 HB3 PRO A 19 32.376 -4.063 -0.612 1.00 0.00 H new ATOM 0 HG2 PRO A 19 29.787 -3.371 -0.678 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.889 -2.602 0.448 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.699 -1.481 -2.088 1.00 0.00 H new ATOM 0 HD3 PRO A 19 30.145 -0.637 -0.619 1.00 0.00 H new ATOM 271 N LEU A 20 34.691 -2.888 -3.070 1.00 0.00 N ATOM 272 CA LEU A 20 35.445 -3.238 -4.317 1.00 0.00 C ATOM 273 C LEU A 20 35.891 -4.698 -4.268 1.00 0.00 C ATOM 274 O LEU A 20 36.178 -5.233 -3.215 1.00 0.00 O ATOM 275 CB LEU A 20 36.696 -2.367 -4.398 1.00 0.00 C ATOM 276 CG LEU A 20 36.312 -0.889 -4.348 1.00 0.00 C ATOM 277 CD1 LEU A 20 37.590 -0.048 -4.314 1.00 0.00 C ATOM 278 CD2 LEU A 20 35.476 -0.519 -5.587 1.00 0.00 C ATOM 0 H LEU A 20 35.252 -2.885 -2.218 1.00 0.00 H new ATOM 0 HA LEU A 20 34.798 -3.077 -5.179 1.00 0.00 H new ATOM 0 HB2 LEU A 20 37.368 -2.604 -3.573 1.00 0.00 H new ATOM 0 HB3 LEU A 20 37.237 -2.579 -5.320 1.00 0.00 H new ATOM 0 HG LEU A 20 35.717 -0.695 -3.456 1.00 0.00 H new ATOM 0 HD11 LEU A 20 37.329 1.010 -4.278 1.00 0.00 H new ATOM 0 HD12 LEU A 20 38.173 -0.308 -3.431 1.00 0.00 H new ATOM 0 HD13 LEU A 20 38.180 -0.246 -5.209 1.00 0.00 H new ATOM 0 HD21 LEU A 20 35.207 0.536 -5.542 1.00 0.00 H new ATOM 0 HD22 LEU A 20 36.059 -0.707 -6.489 1.00 0.00 H new ATOM 0 HD23 LEU A 20 34.569 -1.124 -5.608 1.00 0.00 H new ATOM 290 N GLU A 21 35.974 -5.340 -5.409 1.00 0.00 N ATOM 291 CA GLU A 21 36.428 -6.765 -5.458 1.00 0.00 C ATOM 292 C GLU A 21 37.772 -6.819 -6.187 1.00 0.00 C ATOM 293 O GLU A 21 37.873 -6.467 -7.347 1.00 0.00 O ATOM 294 CB GLU A 21 35.396 -7.604 -6.221 1.00 0.00 C ATOM 295 CG GLU A 21 35.778 -9.085 -6.159 1.00 0.00 C ATOM 296 CD GLU A 21 35.608 -9.598 -4.727 1.00 0.00 C ATOM 297 OE1 GLU A 21 35.053 -8.874 -3.917 1.00 0.00 O ATOM 298 OE2 GLU A 21 36.030 -10.713 -4.466 1.00 0.00 O ATOM 0 H GLU A 21 35.744 -4.933 -6.316 1.00 0.00 H new ATOM 0 HA GLU A 21 36.533 -7.162 -4.448 1.00 0.00 H new ATOM 0 HB2 GLU A 21 34.405 -7.457 -5.791 1.00 0.00 H new ATOM 0 HB3 GLU A 21 35.344 -7.276 -7.259 1.00 0.00 H new ATOM 0 HG2 GLU A 21 35.152 -9.662 -6.840 1.00 0.00 H new ATOM 0 HG3 GLU A 21 36.810 -9.219 -6.484 1.00 0.00 H new ATOM 305 N GLU A 22 38.808 -7.251 -5.508 1.00 0.00 N ATOM 306 CA GLU A 22 40.161 -7.330 -6.143 1.00 0.00 C ATOM 307 C GLU A 22 40.431 -8.761 -6.595 1.00 0.00 C ATOM 308 O GLU A 22 40.385 -9.683 -5.806 1.00 0.00 O ATOM 309 CB GLU A 22 41.229 -6.908 -5.133 1.00 0.00 C ATOM 310 CG GLU A 22 42.602 -6.911 -5.813 1.00 0.00 C ATOM 311 CD GLU A 22 43.660 -6.400 -4.832 1.00 0.00 C ATOM 312 OE1 GLU A 22 43.347 -6.288 -3.659 1.00 0.00 O ATOM 313 OE2 GLU A 22 44.765 -6.127 -5.273 1.00 0.00 O ATOM 0 H GLU A 22 38.773 -7.554 -4.535 1.00 0.00 H new ATOM 0 HA GLU A 22 40.192 -6.663 -7.005 1.00 0.00 H new ATOM 0 HB2 GLU A 22 41.005 -5.914 -4.745 1.00 0.00 H new ATOM 0 HB3 GLU A 22 41.231 -7.590 -4.283 1.00 0.00 H new ATOM 0 HG2 GLU A 22 42.854 -7.919 -6.143 1.00 0.00 H new ATOM 0 HG3 GLU A 22 42.581 -6.281 -6.702 1.00 0.00 H new ATOM 320 N ARG A 23 40.719 -8.952 -7.860 1.00 0.00 N ATOM 321 CA ARG A 23 41.004 -10.332 -8.371 1.00 0.00 C ATOM 322 C ARG A 23 42.322 -10.323 -9.148 1.00 0.00 C ATOM 323 O ARG A 23 42.506 -9.546 -10.074 1.00 0.00 O ATOM 324 CB ARG A 23 39.862 -10.789 -9.286 1.00 0.00 C ATOM 325 CG ARG A 23 39.432 -9.637 -10.192 1.00 0.00 C ATOM 326 CD ARG A 23 38.350 -10.129 -11.153 1.00 0.00 C ATOM 327 NE ARG A 23 37.106 -10.433 -10.388 1.00 0.00 N ATOM 328 CZ ARG A 23 36.079 -10.954 -10.999 1.00 0.00 C ATOM 329 NH1 ARG A 23 36.144 -11.218 -12.275 1.00 0.00 N ATOM 330 NH2 ARG A 23 34.985 -11.209 -10.334 1.00 0.00 N ATOM 0 H ARG A 23 40.769 -8.213 -8.561 1.00 0.00 H new ATOM 0 HA ARG A 23 41.085 -11.023 -7.532 1.00 0.00 H new ATOM 0 HB2 ARG A 23 40.185 -11.637 -9.890 1.00 0.00 H new ATOM 0 HB3 ARG A 23 39.017 -11.127 -8.687 1.00 0.00 H new ATOM 0 HG2 ARG A 23 39.053 -8.809 -9.592 1.00 0.00 H new ATOM 0 HG3 ARG A 23 40.288 -9.260 -10.752 1.00 0.00 H new ATOM 0 HD2 ARG A 23 38.148 -9.371 -11.909 1.00 0.00 H new ATOM 0 HD3 ARG A 23 38.693 -11.020 -11.679 1.00 0.00 H new ATOM 0 HE ARG A 23 37.059 -10.234 -9.389 1.00 0.00 H new ATOM 0 HH11 ARG A 23 36.998 -11.017 -12.795 1.00 0.00 H new ATOM 0 HH12 ARG A 23 35.340 -11.626 -12.753 1.00 0.00 H new ATOM 0 HH21 ARG A 23 34.934 -11.001 -9.337 1.00 0.00 H new ATOM 0 HH22 ARG A 23 34.181 -11.617 -10.812 1.00 0.00 H new ATOM 344 N ASP A 24 43.229 -11.191 -8.772 1.00 0.00 N ATOM 345 CA ASP A 24 44.546 -11.271 -9.463 1.00 0.00 C ATOM 346 C ASP A 24 45.201 -9.893 -9.477 1.00 0.00 C ATOM 347 O ASP A 24 45.932 -9.532 -8.576 1.00 0.00 O ATOM 348 CB ASP A 24 44.349 -11.758 -10.900 1.00 0.00 C ATOM 349 CG ASP A 24 43.974 -13.242 -10.889 1.00 0.00 C ATOM 350 OD1 ASP A 24 44.143 -13.870 -9.856 1.00 0.00 O ATOM 351 OD2 ASP A 24 43.524 -13.727 -11.915 1.00 0.00 O ATOM 0 H ASP A 24 43.108 -11.854 -8.006 1.00 0.00 H new ATOM 0 HA ASP A 24 45.188 -11.973 -8.930 1.00 0.00 H new ATOM 0 HB2 ASP A 24 43.566 -11.178 -11.388 1.00 0.00 H new ATOM 0 HB3 ASP A 24 45.263 -11.607 -11.475 1.00 0.00 H new ATOM 356 N ALA A 25 44.943 -9.120 -10.494 1.00 0.00 N ATOM 357 CA ALA A 25 45.543 -7.756 -10.585 1.00 0.00 C ATOM 358 C ALA A 25 44.503 -6.802 -11.159 1.00 0.00 C ATOM 359 O ALA A 25 44.832 -5.826 -11.806 1.00 0.00 O ATOM 360 CB ALA A 25 46.760 -7.796 -11.509 1.00 0.00 C ATOM 0 H ALA A 25 44.337 -9.375 -11.274 1.00 0.00 H new ATOM 0 HA ALA A 25 45.853 -7.419 -9.596 1.00 0.00 H new ATOM 0 HB1 ALA A 25 47.199 -6.800 -11.576 1.00 0.00 H new ATOM 0 HB2 ALA A 25 47.498 -8.492 -11.109 1.00 0.00 H new ATOM 0 HB3 ALA A 25 46.452 -8.125 -12.502 1.00 0.00 H new ATOM 366 N GLU A 26 43.245 -7.082 -10.932 1.00 0.00 N ATOM 367 CA GLU A 26 42.162 -6.194 -11.469 1.00 0.00 C ATOM 368 C GLU A 26 41.117 -5.957 -10.378 1.00 0.00 C ATOM 369 O GLU A 26 40.767 -6.859 -9.631 1.00 0.00 O ATOM 370 CB GLU A 26 41.500 -6.876 -12.672 1.00 0.00 C ATOM 371 CG GLU A 26 42.526 -7.048 -13.797 1.00 0.00 C ATOM 372 CD GLU A 26 42.976 -5.676 -14.302 1.00 0.00 C ATOM 373 OE1 GLU A 26 42.118 -4.885 -14.656 1.00 0.00 O ATOM 374 OE2 GLU A 26 44.174 -5.439 -14.322 1.00 0.00 O ATOM 0 H GLU A 26 42.918 -7.887 -10.398 1.00 0.00 H new ATOM 0 HA GLU A 26 42.587 -5.240 -11.779 1.00 0.00 H new ATOM 0 HB2 GLU A 26 41.102 -7.847 -12.378 1.00 0.00 H new ATOM 0 HB3 GLU A 26 40.658 -6.279 -13.023 1.00 0.00 H new ATOM 0 HG2 GLU A 26 43.385 -7.612 -13.435 1.00 0.00 H new ATOM 0 HG3 GLU A 26 42.090 -7.622 -14.615 1.00 0.00 H new ATOM 381 N LEU A 27 40.620 -4.738 -10.272 1.00 0.00 N ATOM 382 CA LEU A 27 39.596 -4.423 -9.222 1.00 0.00 C ATOM 383 C LEU A 27 38.245 -4.184 -9.883 1.00 0.00 C ATOM 384 O LEU A 27 38.150 -3.507 -10.878 1.00 0.00 O ATOM 385 CB LEU A 27 40.005 -3.160 -8.452 1.00 0.00 C ATOM 386 CG LEU A 27 41.111 -3.485 -7.434 1.00 0.00 C ATOM 387 CD1 LEU A 27 42.458 -3.669 -8.147 1.00 0.00 C ATOM 388 CD2 LEU A 27 41.220 -2.331 -6.434 1.00 0.00 C ATOM 0 H LEU A 27 40.882 -3.953 -10.868 1.00 0.00 H new ATOM 0 HA LEU A 27 39.528 -5.264 -8.532 1.00 0.00 H new ATOM 0 HB2 LEU A 27 40.356 -2.399 -9.149 1.00 0.00 H new ATOM 0 HB3 LEU A 27 39.139 -2.744 -7.937 1.00 0.00 H new ATOM 0 HG LEU A 27 40.860 -4.411 -6.916 1.00 0.00 H new ATOM 0 HD11 LEU A 27 43.230 -3.898 -7.413 1.00 0.00 H new ATOM 0 HD12 LEU A 27 42.382 -4.488 -8.862 1.00 0.00 H new ATOM 0 HD13 LEU A 27 42.719 -2.751 -8.673 1.00 0.00 H new ATOM 0 HD21 LEU A 27 42.002 -2.552 -5.707 1.00 0.00 H new ATOM 0 HD22 LEU A 27 41.467 -1.412 -6.965 1.00 0.00 H new ATOM 0 HD23 LEU A 27 40.269 -2.207 -5.917 1.00 0.00 H new ATOM 400 N ILE A 28 37.199 -4.744 -9.322 1.00 0.00 N ATOM 401 CA ILE A 28 35.827 -4.562 -9.898 1.00 0.00 C ATOM 402 C ILE A 28 34.871 -4.053 -8.825 1.00 0.00 C ATOM 403 O ILE A 28 34.823 -4.566 -7.723 1.00 0.00 O ATOM 404 CB ILE A 28 35.341 -5.893 -10.465 1.00 0.00 C ATOM 405 CG1 ILE A 28 36.240 -6.269 -11.645 1.00 0.00 C ATOM 406 CG2 ILE A 28 33.894 -5.755 -10.943 1.00 0.00 C ATOM 407 CD1 ILE A 28 35.942 -7.698 -12.090 1.00 0.00 C ATOM 0 H ILE A 28 37.237 -5.324 -8.484 1.00 0.00 H new ATOM 0 HA ILE A 28 35.861 -3.824 -10.700 1.00 0.00 H new ATOM 0 HB ILE A 28 35.384 -6.666 -9.697 1.00 0.00 H new ATOM 0 HG12 ILE A 28 36.076 -5.579 -12.473 1.00 0.00 H new ATOM 0 HG13 ILE A 28 37.288 -6.179 -11.358 1.00 0.00 H new ATOM 0 HG21 ILE A 28 33.552 -6.708 -11.347 1.00 0.00 H new ATOM 0 HG22 ILE A 28 33.260 -5.467 -10.105 1.00 0.00 H new ATOM 0 HG23 ILE A 28 33.838 -4.991 -11.719 1.00 0.00 H new ATOM 0 HD11 ILE A 28 36.585 -7.959 -12.930 1.00 0.00 H new ATOM 0 HD12 ILE A 28 36.129 -8.383 -11.263 1.00 0.00 H new ATOM 0 HD13 ILE A 28 34.898 -7.774 -12.395 1.00 0.00 H new ATOM 419 N CYS A 29 34.109 -3.034 -9.137 1.00 0.00 N ATOM 420 CA CYS A 29 33.152 -2.496 -8.126 1.00 0.00 C ATOM 421 C CYS A 29 32.208 -3.635 -7.706 1.00 0.00 C ATOM 422 O CYS A 29 31.561 -4.242 -8.535 1.00 0.00 O ATOM 423 CB CYS A 29 32.349 -1.343 -8.758 1.00 0.00 C ATOM 424 SG CYS A 29 33.229 0.226 -8.521 1.00 0.00 S ATOM 0 H CYS A 29 34.109 -2.557 -10.038 1.00 0.00 H new ATOM 0 HA CYS A 29 33.682 -2.117 -7.252 1.00 0.00 H new ATOM 0 HB2 CYS A 29 32.203 -1.531 -9.822 1.00 0.00 H new ATOM 0 HB3 CYS A 29 31.359 -1.287 -8.305 1.00 0.00 H new ATOM 0 HG CYS A 29 33.101 0.613 -7.287 1.00 0.00 H new ATOM 429 N THR A 30 32.128 -3.937 -6.430 1.00 0.00 N ATOM 430 CA THR A 30 31.228 -5.046 -5.974 1.00 0.00 C ATOM 431 C THR A 30 29.909 -4.437 -5.488 1.00 0.00 C ATOM 432 O THR A 30 28.895 -5.103 -5.407 1.00 0.00 O ATOM 433 CB THR A 30 31.917 -5.813 -4.819 1.00 0.00 C ATOM 434 OG1 THR A 30 33.319 -5.617 -4.902 1.00 0.00 O ATOM 435 CG2 THR A 30 31.608 -7.312 -4.905 1.00 0.00 C ATOM 0 H THR A 30 32.645 -3.466 -5.688 1.00 0.00 H new ATOM 0 HA THR A 30 31.029 -5.738 -6.792 1.00 0.00 H new ATOM 0 HB THR A 30 31.540 -5.433 -3.870 1.00 0.00 H new ATOM 0 HG1 THR A 30 33.767 -6.175 -4.232 1.00 0.00 H new ATOM 0 HG21 THR A 30 32.101 -7.833 -4.084 1.00 0.00 H new ATOM 0 HG22 THR A 30 30.531 -7.466 -4.837 1.00 0.00 H new ATOM 0 HG23 THR A 30 31.971 -7.705 -5.855 1.00 0.00 H new ATOM 443 N GLY A 31 29.922 -3.174 -5.163 1.00 0.00 N ATOM 444 CA GLY A 31 28.679 -2.515 -4.680 1.00 0.00 C ATOM 445 C GLY A 31 27.657 -2.466 -5.812 1.00 0.00 C ATOM 446 O GLY A 31 27.980 -2.166 -6.945 1.00 0.00 O ATOM 0 H GLY A 31 30.742 -2.570 -5.212 1.00 0.00 H new ATOM 0 HA2 GLY A 31 28.271 -3.063 -3.831 1.00 0.00 H new ATOM 0 HA3 GLY A 31 28.901 -1.506 -4.332 1.00 0.00 H new ATOM 450 N GLN A 32 26.422 -2.750 -5.515 1.00 0.00 N ATOM 451 CA GLN A 32 25.374 -2.717 -6.568 1.00 0.00 C ATOM 452 C GLN A 32 25.241 -1.288 -7.088 1.00 0.00 C ATOM 453 O GLN A 32 24.653 -1.042 -8.122 1.00 0.00 O ATOM 454 CB GLN A 32 24.043 -3.175 -5.968 1.00 0.00 C ATOM 455 CG GLN A 32 22.970 -3.215 -7.056 1.00 0.00 C ATOM 456 CD GLN A 32 21.705 -3.866 -6.492 1.00 0.00 C ATOM 457 OE1 GLN A 32 21.747 -4.500 -5.456 1.00 0.00 O ATOM 458 NE2 GLN A 32 20.575 -3.737 -7.131 1.00 0.00 N ATOM 0 H GLN A 32 26.092 -3.005 -4.584 1.00 0.00 H new ATOM 0 HA GLN A 32 25.646 -3.381 -7.389 1.00 0.00 H new ATOM 0 HB2 GLN A 32 24.156 -4.162 -5.520 1.00 0.00 H new ATOM 0 HB3 GLN A 32 23.740 -2.496 -5.171 1.00 0.00 H new ATOM 0 HG2 GLN A 32 22.750 -2.206 -7.404 1.00 0.00 H new ATOM 0 HG3 GLN A 32 23.330 -3.777 -7.918 1.00 0.00 H new ATOM 0 HE21 GLN A 32 20.539 -3.205 -8.001 1.00 0.00 H new ATOM 0 HE22 GLN A 32 19.728 -4.168 -6.761 1.00 0.00 H new ATOM 467 N ASP A 33 25.792 -0.341 -6.378 1.00 0.00 N ATOM 468 CA ASP A 33 25.705 1.074 -6.828 1.00 0.00 C ATOM 469 C ASP A 33 26.758 1.322 -7.909 1.00 0.00 C ATOM 470 O ASP A 33 26.827 2.389 -8.486 1.00 0.00 O ATOM 471 CB ASP A 33 25.962 2.001 -5.638 1.00 0.00 C ATOM 472 CG ASP A 33 24.814 1.872 -4.634 1.00 0.00 C ATOM 473 OD1 ASP A 33 23.781 1.341 -5.012 1.00 0.00 O ATOM 474 OD2 ASP A 33 24.986 2.304 -3.507 1.00 0.00 O ATOM 0 H ASP A 33 26.299 -0.488 -5.505 1.00 0.00 H new ATOM 0 HA ASP A 33 24.713 1.273 -7.233 1.00 0.00 H new ATOM 0 HB2 ASP A 33 26.908 1.744 -5.161 1.00 0.00 H new ATOM 0 HB3 ASP A 33 26.047 3.033 -5.979 1.00 0.00 H new ATOM 479 N CYS A 34 27.580 0.343 -8.191 1.00 0.00 N ATOM 480 CA CYS A 34 28.626 0.527 -9.239 1.00 0.00 C ATOM 481 C CYS A 34 29.059 -0.835 -9.789 1.00 0.00 C ATOM 482 O CYS A 34 28.782 -1.870 -9.216 1.00 0.00 O ATOM 483 CB CYS A 34 29.839 1.239 -8.628 1.00 0.00 C ATOM 484 SG CYS A 34 30.006 0.757 -6.891 1.00 0.00 S ATOM 0 H CYS A 34 27.571 -0.573 -7.742 1.00 0.00 H new ATOM 0 HA CYS A 34 28.218 1.128 -10.052 1.00 0.00 H new ATOM 0 HB2 CYS A 34 30.743 0.978 -9.178 1.00 0.00 H new ATOM 0 HB3 CYS A 34 29.719 2.319 -8.707 1.00 0.00 H new ATOM 0 HG CYS A 34 31.161 1.149 -6.441 1.00 0.00 H new ATOM 489 N GLY A 35 29.747 -0.826 -10.895 1.00 0.00 N ATOM 490 CA GLY A 35 30.228 -2.098 -11.506 1.00 0.00 C ATOM 491 C GLY A 35 31.450 -1.792 -12.374 1.00 0.00 C ATOM 492 O GLY A 35 31.839 -2.573 -13.218 1.00 0.00 O ATOM 0 H GLY A 35 30.000 0.018 -11.409 1.00 0.00 H new ATOM 0 HA2 GLY A 35 30.487 -2.817 -10.729 1.00 0.00 H new ATOM 0 HA3 GLY A 35 29.440 -2.550 -12.108 1.00 0.00 H new ATOM 496 N LEU A 36 32.049 -0.648 -12.175 1.00 0.00 N ATOM 497 CA LEU A 36 33.238 -0.263 -12.987 1.00 0.00 C ATOM 498 C LEU A 36 34.445 -1.107 -12.579 1.00 0.00 C ATOM 499 O LEU A 36 34.485 -1.681 -11.498 1.00 0.00 O ATOM 500 CB LEU A 36 33.557 1.215 -12.756 1.00 0.00 C ATOM 501 CG LEU A 36 32.346 2.078 -13.130 1.00 0.00 C ATOM 502 CD1 LEU A 36 32.669 3.546 -12.839 1.00 0.00 C ATOM 503 CD2 LEU A 36 32.015 1.906 -14.624 1.00 0.00 C ATOM 0 H LEU A 36 31.763 0.041 -11.479 1.00 0.00 H new ATOM 0 HA LEU A 36 33.018 -0.433 -14.041 1.00 0.00 H new ATOM 0 HB2 LEU A 36 33.822 1.379 -11.712 1.00 0.00 H new ATOM 0 HB3 LEU A 36 34.420 1.507 -13.354 1.00 0.00 H new ATOM 0 HG LEU A 36 31.483 1.766 -12.541 1.00 0.00 H new ATOM 0 HD11 LEU A 36 31.812 4.166 -13.103 1.00 0.00 H new ATOM 0 HD12 LEU A 36 32.892 3.666 -11.779 1.00 0.00 H new ATOM 0 HD13 LEU A 36 33.533 3.852 -13.428 1.00 0.00 H new ATOM 0 HD21 LEU A 36 31.153 2.523 -14.879 1.00 0.00 H new ATOM 0 HD22 LEU A 36 32.872 2.213 -15.224 1.00 0.00 H new ATOM 0 HD23 LEU A 36 31.785 0.860 -14.828 1.00 0.00 H new ATOM 515 N ALA A 37 35.430 -1.193 -13.450 1.00 0.00 N ATOM 516 CA ALA A 37 36.653 -2.000 -13.148 1.00 0.00 C ATOM 517 C ALA A 37 37.900 -1.122 -13.230 1.00 0.00 C ATOM 518 O ALA A 37 37.995 -0.229 -14.044 1.00 0.00 O ATOM 519 CB ALA A 37 36.770 -3.146 -14.154 1.00 0.00 C ATOM 0 H ALA A 37 35.435 -0.734 -14.361 1.00 0.00 H new ATOM 0 HA ALA A 37 36.570 -2.403 -12.139 1.00 0.00 H new ATOM 0 HB1 ALA A 37 37.661 -3.734 -13.934 1.00 0.00 H new ATOM 0 HB2 ALA A 37 35.888 -3.783 -14.084 1.00 0.00 H new ATOM 0 HB3 ALA A 37 36.844 -2.739 -15.162 1.00 0.00 H new ATOM 525 N TYR A 38 38.859 -1.380 -12.375 1.00 0.00 N ATOM 526 CA TYR A 38 40.124 -0.580 -12.366 1.00 0.00 C ATOM 527 C TYR A 38 41.332 -1.543 -12.383 1.00 0.00 C ATOM 528 O TYR A 38 41.413 -2.444 -11.558 1.00 0.00 O ATOM 529 CB TYR A 38 40.168 0.270 -11.095 1.00 0.00 C ATOM 530 CG TYR A 38 38.847 0.987 -10.935 1.00 0.00 C ATOM 531 CD1 TYR A 38 37.722 0.285 -10.485 1.00 0.00 C ATOM 532 CD2 TYR A 38 38.743 2.349 -11.245 1.00 0.00 C ATOM 533 CE1 TYR A 38 36.495 0.944 -10.342 1.00 0.00 C ATOM 534 CE2 TYR A 38 37.516 3.008 -11.103 1.00 0.00 C ATOM 535 CZ TYR A 38 36.392 2.305 -10.653 1.00 0.00 C ATOM 536 OH TYR A 38 35.181 2.954 -10.516 1.00 0.00 O ATOM 0 H TYR A 38 38.819 -2.120 -11.674 1.00 0.00 H new ATOM 0 HA TYR A 38 40.161 0.068 -13.242 1.00 0.00 H new ATOM 0 HB2 TYR A 38 40.361 -0.361 -10.227 1.00 0.00 H new ATOM 0 HB3 TYR A 38 40.983 0.991 -11.153 1.00 0.00 H new ATOM 0 HD1 TYR A 38 37.801 -0.766 -10.248 1.00 0.00 H new ATOM 0 HD2 TYR A 38 39.610 2.891 -11.594 1.00 0.00 H new ATOM 0 HE1 TYR A 38 35.629 0.403 -9.992 1.00 0.00 H new ATOM 0 HE2 TYR A 38 37.437 4.059 -11.341 1.00 0.00 H new ATOM 0 HH TYR A 38 35.283 3.894 -10.772 1.00 0.00 H new ATOM 546 N PRO A 39 42.266 -1.379 -13.307 1.00 0.00 N ATOM 547 CA PRO A 39 43.467 -2.261 -13.388 1.00 0.00 C ATOM 548 C PRO A 39 44.521 -1.890 -12.339 1.00 0.00 C ATOM 549 O PRO A 39 44.544 -0.782 -11.837 1.00 0.00 O ATOM 550 CB PRO A 39 43.993 -2.015 -14.804 1.00 0.00 C ATOM 551 CG PRO A 39 43.624 -0.599 -15.098 1.00 0.00 C ATOM 552 CD PRO A 39 42.295 -0.348 -14.372 1.00 0.00 C ATOM 0 HA PRO A 39 43.229 -3.306 -13.192 1.00 0.00 H new ATOM 0 HB2 PRO A 39 45.071 -2.164 -14.858 1.00 0.00 H new ATOM 0 HB3 PRO A 39 43.540 -2.700 -15.520 1.00 0.00 H new ATOM 0 HG2 PRO A 39 44.396 0.086 -14.747 1.00 0.00 H new ATOM 0 HG3 PRO A 39 43.519 -0.438 -16.171 1.00 0.00 H new ATOM 0 HD2 PRO A 39 42.252 0.658 -13.955 1.00 0.00 H new ATOM 0 HD3 PRO A 39 41.446 -0.449 -15.048 1.00 0.00 H new ATOM 560 N VAL A 40 45.393 -2.805 -12.006 1.00 0.00 N ATOM 561 CA VAL A 40 46.451 -2.509 -10.991 1.00 0.00 C ATOM 562 C VAL A 40 47.738 -2.114 -11.710 1.00 0.00 C ATOM 563 O VAL A 40 48.169 -2.781 -12.629 1.00 0.00 O ATOM 564 CB VAL A 40 46.694 -3.754 -10.135 1.00 0.00 C ATOM 565 CG1 VAL A 40 47.899 -3.526 -9.218 1.00 0.00 C ATOM 566 CG2 VAL A 40 45.453 -4.033 -9.285 1.00 0.00 C ATOM 0 H VAL A 40 45.419 -3.748 -12.394 1.00 0.00 H new ATOM 0 HA VAL A 40 46.130 -1.689 -10.348 1.00 0.00 H new ATOM 0 HB VAL A 40 46.894 -4.606 -10.785 1.00 0.00 H new ATOM 0 HG11 VAL A 40 48.068 -4.415 -8.611 1.00 0.00 H new ATOM 0 HG12 VAL A 40 48.784 -3.326 -9.823 1.00 0.00 H new ATOM 0 HG13 VAL A 40 47.705 -2.674 -8.567 1.00 0.00 H new ATOM 0 HG21 VAL A 40 45.622 -4.919 -8.674 1.00 0.00 H new ATOM 0 HG22 VAL A 40 45.256 -3.178 -8.638 1.00 0.00 H new ATOM 0 HG23 VAL A 40 44.596 -4.200 -9.937 1.00 0.00 H new ATOM 576 N ARG A 41 48.352 -1.027 -11.307 1.00 0.00 N ATOM 577 CA ARG A 41 49.611 -0.578 -11.981 1.00 0.00 C ATOM 578 C ARG A 41 50.811 -0.903 -11.090 1.00 0.00 C ATOM 579 O ARG A 41 51.022 -0.290 -10.068 1.00 0.00 O ATOM 580 CB ARG A 41 49.535 0.934 -12.212 1.00 0.00 C ATOM 581 CG ARG A 41 50.768 1.405 -12.984 1.00 0.00 C ATOM 582 CD ARG A 41 50.639 2.902 -13.279 1.00 0.00 C ATOM 583 NE ARG A 41 51.853 3.371 -14.011 1.00 0.00 N ATOM 584 CZ ARG A 41 51.914 3.286 -15.314 1.00 0.00 C ATOM 585 NH1 ARG A 41 50.917 2.778 -15.989 1.00 0.00 N ATOM 586 NH2 ARG A 41 52.977 3.706 -15.944 1.00 0.00 N ATOM 0 H ARG A 41 48.036 -0.432 -10.541 1.00 0.00 H new ATOM 0 HA ARG A 41 49.726 -1.092 -12.935 1.00 0.00 H new ATOM 0 HB2 ARG A 41 48.631 1.181 -12.768 1.00 0.00 H new ATOM 0 HB3 ARG A 41 49.473 1.454 -11.256 1.00 0.00 H new ATOM 0 HG2 ARG A 41 51.670 1.214 -12.403 1.00 0.00 H new ATOM 0 HG3 ARG A 41 50.864 0.846 -13.915 1.00 0.00 H new ATOM 0 HD2 ARG A 41 49.746 3.091 -13.875 1.00 0.00 H new ATOM 0 HD3 ARG A 41 50.524 3.458 -12.349 1.00 0.00 H new ATOM 0 HE ARG A 41 52.640 3.760 -13.491 1.00 0.00 H new ATOM 0 HH11 ARG A 41 50.086 2.446 -15.499 1.00 0.00 H new ATOM 0 HH12 ARG A 41 50.969 2.714 -17.006 1.00 0.00 H new ATOM 0 HH21 ARG A 41 53.758 4.100 -15.420 1.00 0.00 H new ATOM 0 HH22 ARG A 41 53.026 3.640 -16.961 1.00 0.00 H new ATOM 600 N ASP A 42 51.602 -1.865 -11.478 1.00 0.00 N ATOM 601 CA ASP A 42 52.798 -2.236 -10.667 1.00 0.00 C ATOM 602 C ASP A 42 52.389 -2.521 -9.217 1.00 0.00 C ATOM 603 O ASP A 42 53.105 -2.204 -8.289 1.00 0.00 O ATOM 604 CB ASP A 42 53.814 -1.092 -10.702 1.00 0.00 C ATOM 605 CG ASP A 42 54.433 -1.005 -12.098 1.00 0.00 C ATOM 606 OD1 ASP A 42 54.270 -1.947 -12.857 1.00 0.00 O ATOM 607 OD2 ASP A 42 55.058 0.002 -12.386 1.00 0.00 O ATOM 0 H ASP A 42 51.471 -2.414 -12.328 1.00 0.00 H new ATOM 0 HA ASP A 42 53.247 -3.136 -11.088 1.00 0.00 H new ATOM 0 HB2 ASP A 42 53.327 -0.150 -10.449 1.00 0.00 H new ATOM 0 HB3 ASP A 42 54.592 -1.259 -9.957 1.00 0.00 H new ATOM 612 N GLY A 43 51.246 -3.120 -9.013 1.00 0.00 N ATOM 613 CA GLY A 43 50.797 -3.434 -7.622 1.00 0.00 C ATOM 614 C GLY A 43 50.083 -2.224 -7.016 1.00 0.00 C ATOM 615 O GLY A 43 49.683 -2.243 -5.869 1.00 0.00 O ATOM 0 H GLY A 43 50.602 -3.407 -9.750 1.00 0.00 H new ATOM 0 HA2 GLY A 43 50.127 -4.294 -7.633 1.00 0.00 H new ATOM 0 HA3 GLY A 43 51.655 -3.706 -7.007 1.00 0.00 H new ATOM 619 N ILE A 44 49.924 -1.171 -7.776 1.00 0.00 N ATOM 620 CA ILE A 44 49.242 0.054 -7.262 1.00 0.00 C ATOM 621 C ILE A 44 47.883 0.220 -7.973 1.00 0.00 C ATOM 622 O ILE A 44 47.840 0.556 -9.145 1.00 0.00 O ATOM 623 CB ILE A 44 50.120 1.269 -7.576 1.00 0.00 C ATOM 624 CG1 ILE A 44 51.562 0.971 -7.150 1.00 0.00 C ATOM 625 CG2 ILE A 44 49.601 2.486 -6.805 1.00 0.00 C ATOM 626 CD1 ILE A 44 52.430 2.215 -7.350 1.00 0.00 C ATOM 0 H ILE A 44 50.242 -1.108 -8.743 1.00 0.00 H new ATOM 0 HA ILE A 44 49.083 -0.032 -6.187 1.00 0.00 H new ATOM 0 HB ILE A 44 50.089 1.478 -8.645 1.00 0.00 H new ATOM 0 HG12 ILE A 44 51.586 0.664 -6.104 1.00 0.00 H new ATOM 0 HG13 ILE A 44 51.959 0.141 -7.735 1.00 0.00 H new ATOM 0 HG21 ILE A 44 50.225 3.351 -7.028 1.00 0.00 H new ATOM 0 HG22 ILE A 44 48.573 2.694 -7.102 1.00 0.00 H new ATOM 0 HG23 ILE A 44 49.635 2.280 -5.735 1.00 0.00 H new ATOM 0 HD11 ILE A 44 53.454 1.997 -7.046 1.00 0.00 H new ATOM 0 HD12 ILE A 44 52.417 2.502 -8.401 1.00 0.00 H new ATOM 0 HD13 ILE A 44 52.038 3.033 -6.746 1.00 0.00 H new ATOM 638 N PRO A 45 46.774 -0.007 -7.288 1.00 0.00 N ATOM 639 CA PRO A 45 45.420 0.157 -7.902 1.00 0.00 C ATOM 640 C PRO A 45 45.247 1.530 -8.559 1.00 0.00 C ATOM 641 O PRO A 45 45.600 2.546 -7.995 1.00 0.00 O ATOM 642 CB PRO A 45 44.455 -0.001 -6.714 1.00 0.00 C ATOM 643 CG PRO A 45 45.203 -0.819 -5.712 1.00 0.00 C ATOM 644 CD PRO A 45 46.679 -0.458 -5.884 1.00 0.00 C ATOM 0 HA PRO A 45 45.245 -0.566 -8.699 1.00 0.00 H new ATOM 0 HB2 PRO A 45 44.175 0.968 -6.302 1.00 0.00 H new ATOM 0 HB3 PRO A 45 43.533 -0.496 -7.018 1.00 0.00 H new ATOM 0 HG2 PRO A 45 44.864 -0.600 -4.699 1.00 0.00 H new ATOM 0 HG3 PRO A 45 45.040 -1.884 -5.879 1.00 0.00 H new ATOM 0 HD2 PRO A 45 46.982 0.327 -5.191 1.00 0.00 H new ATOM 0 HD3 PRO A 45 47.325 -1.316 -5.695 1.00 0.00 H new ATOM 652 N VAL A 46 44.699 1.567 -9.745 1.00 0.00 N ATOM 653 CA VAL A 46 44.493 2.873 -10.440 1.00 0.00 C ATOM 654 C VAL A 46 43.092 3.390 -10.120 1.00 0.00 C ATOM 655 O VAL A 46 42.123 3.021 -10.752 1.00 0.00 O ATOM 656 CB VAL A 46 44.637 2.673 -11.950 1.00 0.00 C ATOM 657 CG1 VAL A 46 44.365 3.994 -12.673 1.00 0.00 C ATOM 658 CG2 VAL A 46 46.060 2.207 -12.262 1.00 0.00 C ATOM 0 H VAL A 46 44.384 0.747 -10.264 1.00 0.00 H new ATOM 0 HA VAL A 46 45.236 3.595 -10.102 1.00 0.00 H new ATOM 0 HB VAL A 46 43.921 1.924 -12.288 1.00 0.00 H new ATOM 0 HG11 VAL A 46 44.468 3.848 -13.748 1.00 0.00 H new ATOM 0 HG12 VAL A 46 43.353 4.330 -12.448 1.00 0.00 H new ATOM 0 HG13 VAL A 46 45.080 4.746 -12.338 1.00 0.00 H new ATOM 0 HG21 VAL A 46 46.168 2.063 -13.337 1.00 0.00 H new ATOM 0 HG22 VAL A 46 46.772 2.960 -11.923 1.00 0.00 H new ATOM 0 HG23 VAL A 46 46.255 1.266 -11.748 1.00 0.00 H new ATOM 668 N LEU A 47 42.978 4.243 -9.138 1.00 0.00 N ATOM 669 CA LEU A 47 41.641 4.786 -8.767 1.00 0.00 C ATOM 670 C LEU A 47 41.371 6.050 -9.582 1.00 0.00 C ATOM 671 O LEU A 47 41.257 7.132 -9.044 1.00 0.00 O ATOM 672 CB LEU A 47 41.638 5.132 -7.276 1.00 0.00 C ATOM 673 CG LEU A 47 42.057 3.904 -6.460 1.00 0.00 C ATOM 674 CD1 LEU A 47 42.102 4.275 -4.975 1.00 0.00 C ATOM 675 CD2 LEU A 47 41.051 2.761 -6.677 1.00 0.00 C ATOM 0 H LEU A 47 43.756 4.588 -8.576 1.00 0.00 H new ATOM 0 HA LEU A 47 40.868 4.045 -8.973 1.00 0.00 H new ATOM 0 HB2 LEU A 47 42.321 5.959 -7.083 1.00 0.00 H new ATOM 0 HB3 LEU A 47 40.645 5.462 -6.971 1.00 0.00 H new ATOM 0 HG LEU A 47 43.044 3.574 -6.786 1.00 0.00 H new ATOM 0 HD11 LEU A 47 42.400 3.404 -4.391 1.00 0.00 H new ATOM 0 HD12 LEU A 47 42.823 5.078 -4.822 1.00 0.00 H new ATOM 0 HD13 LEU A 47 41.115 4.608 -4.653 1.00 0.00 H new ATOM 0 HD21 LEU A 47 41.356 1.892 -6.094 1.00 0.00 H new ATOM 0 HD22 LEU A 47 40.060 3.083 -6.357 1.00 0.00 H new ATOM 0 HD23 LEU A 47 41.023 2.497 -7.734 1.00 0.00 H new ATOM 687 N LEU A 48 41.271 5.912 -10.882 1.00 0.00 N ATOM 688 CA LEU A 48 41.009 7.095 -11.764 1.00 0.00 C ATOM 689 C LEU A 48 39.718 6.866 -12.554 1.00 0.00 C ATOM 690 O LEU A 48 39.551 5.871 -13.232 1.00 0.00 O ATOM 691 CB LEU A 48 42.182 7.268 -12.730 1.00 0.00 C ATOM 692 CG LEU A 48 43.484 7.439 -11.937 1.00 0.00 C ATOM 693 CD1 LEU A 48 44.657 7.561 -12.914 1.00 0.00 C ATOM 694 CD2 LEU A 48 43.405 8.704 -11.060 1.00 0.00 C ATOM 0 H LEU A 48 41.360 5.023 -11.375 1.00 0.00 H new ATOM 0 HA LEU A 48 40.902 7.993 -11.156 1.00 0.00 H new ATOM 0 HB2 LEU A 48 42.256 6.401 -13.386 1.00 0.00 H new ATOM 0 HB3 LEU A 48 42.016 8.137 -13.367 1.00 0.00 H new ATOM 0 HG LEU A 48 43.631 6.572 -11.293 1.00 0.00 H new ATOM 0 HD11 LEU A 48 45.585 7.683 -12.355 1.00 0.00 H new ATOM 0 HD12 LEU A 48 44.717 6.660 -13.525 1.00 0.00 H new ATOM 0 HD13 LEU A 48 44.505 8.427 -13.558 1.00 0.00 H new ATOM 0 HD21 LEU A 48 44.334 8.817 -10.501 1.00 0.00 H new ATOM 0 HD22 LEU A 48 43.254 9.578 -11.694 1.00 0.00 H new ATOM 0 HD23 LEU A 48 42.571 8.613 -10.364 1.00 0.00 H new ATOM 706 N VAL A 49 38.804 7.789 -12.465 1.00 0.00 N ATOM 707 CA VAL A 49 37.515 7.650 -13.194 1.00 0.00 C ATOM 708 C VAL A 49 37.772 7.644 -14.704 1.00 0.00 C ATOM 709 O VAL A 49 37.200 6.864 -15.438 1.00 0.00 O ATOM 710 CB VAL A 49 36.610 8.827 -12.832 1.00 0.00 C ATOM 711 CG1 VAL A 49 35.314 8.748 -13.638 1.00 0.00 C ATOM 712 CG2 VAL A 49 36.287 8.773 -11.338 1.00 0.00 C ATOM 0 H VAL A 49 38.896 8.642 -11.913 1.00 0.00 H new ATOM 0 HA VAL A 49 37.033 6.714 -12.912 1.00 0.00 H new ATOM 0 HB VAL A 49 37.120 9.762 -13.064 1.00 0.00 H new ATOM 0 HG11 VAL A 49 34.671 9.589 -13.377 1.00 0.00 H new ATOM 0 HG12 VAL A 49 35.545 8.784 -14.703 1.00 0.00 H new ATOM 0 HG13 VAL A 49 34.800 7.814 -13.410 1.00 0.00 H new ATOM 0 HG21 VAL A 49 35.641 9.611 -11.075 1.00 0.00 H new ATOM 0 HG22 VAL A 49 35.778 7.837 -11.109 1.00 0.00 H new ATOM 0 HG23 VAL A 49 37.211 8.833 -10.764 1.00 0.00 H new ATOM 722 N ASP A 50 38.620 8.517 -15.171 1.00 0.00 N ATOM 723 CA ASP A 50 38.908 8.579 -16.633 1.00 0.00 C ATOM 724 C ASP A 50 39.515 7.255 -17.110 1.00 0.00 C ATOM 725 O ASP A 50 39.202 6.773 -18.181 1.00 0.00 O ATOM 726 CB ASP A 50 39.899 9.714 -16.901 1.00 0.00 C ATOM 727 CG ASP A 50 39.198 11.062 -16.723 1.00 0.00 C ATOM 728 OD1 ASP A 50 37.979 11.073 -16.682 1.00 0.00 O ATOM 729 OD2 ASP A 50 39.893 12.061 -16.631 1.00 0.00 O ATOM 0 H ASP A 50 39.129 9.193 -14.602 1.00 0.00 H new ATOM 0 HA ASP A 50 37.978 8.758 -17.173 1.00 0.00 H new ATOM 0 HB2 ASP A 50 40.745 9.640 -16.218 1.00 0.00 H new ATOM 0 HB3 ASP A 50 40.297 9.631 -17.912 1.00 0.00 H new ATOM 734 N GLU A 51 40.389 6.666 -16.336 1.00 0.00 N ATOM 735 CA GLU A 51 41.022 5.381 -16.764 1.00 0.00 C ATOM 736 C GLU A 51 40.133 4.207 -16.340 1.00 0.00 C ATOM 737 O GLU A 51 40.408 3.065 -16.652 1.00 0.00 O ATOM 738 CB GLU A 51 42.401 5.250 -16.097 1.00 0.00 C ATOM 739 CG GLU A 51 43.289 4.303 -16.911 1.00 0.00 C ATOM 740 CD GLU A 51 43.706 4.989 -18.215 1.00 0.00 C ATOM 741 OE1 GLU A 51 43.634 6.206 -18.271 1.00 0.00 O ATOM 742 OE2 GLU A 51 44.091 4.286 -19.134 1.00 0.00 O ATOM 0 H GLU A 51 40.692 7.018 -15.428 1.00 0.00 H new ATOM 0 HA GLU A 51 41.138 5.372 -17.848 1.00 0.00 H new ATOM 0 HB2 GLU A 51 42.873 6.230 -16.022 1.00 0.00 H new ATOM 0 HB3 GLU A 51 42.288 4.872 -15.081 1.00 0.00 H new ATOM 0 HG2 GLU A 51 44.172 4.029 -16.333 1.00 0.00 H new ATOM 0 HG3 GLU A 51 42.751 3.380 -17.129 1.00 0.00 H new ATOM 749 N ALA A 52 39.074 4.475 -15.628 1.00 0.00 N ATOM 750 CA ALA A 52 38.178 3.371 -15.185 1.00 0.00 C ATOM 751 C ALA A 52 37.719 2.564 -16.400 1.00 0.00 C ATOM 752 O ALA A 52 37.465 3.107 -17.457 1.00 0.00 O ATOM 753 CB ALA A 52 36.953 3.960 -14.485 1.00 0.00 C ATOM 0 H ALA A 52 38.791 5.410 -15.334 1.00 0.00 H new ATOM 0 HA ALA A 52 38.720 2.722 -14.497 1.00 0.00 H new ATOM 0 HB1 ALA A 52 36.296 3.153 -14.160 1.00 0.00 H new ATOM 0 HB2 ALA A 52 37.272 4.539 -13.618 1.00 0.00 H new ATOM 0 HB3 ALA A 52 36.416 4.609 -15.177 1.00 0.00 H new ATOM 759 N ARG A 53 37.608 1.268 -16.251 1.00 0.00 N ATOM 760 CA ARG A 53 37.160 0.401 -17.383 1.00 0.00 C ATOM 761 C ARG A 53 35.724 -0.054 -17.132 1.00 0.00 C ATOM 762 O ARG A 53 35.332 -0.337 -16.013 1.00 0.00 O ATOM 763 CB ARG A 53 38.073 -0.822 -17.482 1.00 0.00 C ATOM 764 CG ARG A 53 39.459 -0.376 -17.949 1.00 0.00 C ATOM 765 CD ARG A 53 40.382 -1.589 -18.049 1.00 0.00 C ATOM 766 NE ARG A 53 41.726 -1.145 -18.508 1.00 0.00 N ATOM 767 CZ ARG A 53 42.578 -2.020 -18.961 1.00 0.00 C ATOM 768 NH1 ARG A 53 42.245 -3.281 -19.016 1.00 0.00 N ATOM 769 NH2 ARG A 53 43.758 -1.635 -19.362 1.00 0.00 N ATOM 0 H ARG A 53 37.811 0.769 -15.385 1.00 0.00 H new ATOM 0 HA ARG A 53 37.207 0.964 -18.315 1.00 0.00 H new ATOM 0 HB2 ARG A 53 38.144 -1.317 -16.514 1.00 0.00 H new ATOM 0 HB3 ARG A 53 37.656 -1.547 -18.181 1.00 0.00 H new ATOM 0 HG2 ARG A 53 39.386 0.118 -18.918 1.00 0.00 H new ATOM 0 HG3 ARG A 53 39.872 0.351 -17.250 1.00 0.00 H new ATOM 0 HD2 ARG A 53 40.460 -2.082 -17.080 1.00 0.00 H new ATOM 0 HD3 ARG A 53 39.969 -2.319 -18.746 1.00 0.00 H new ATOM 0 HE ARG A 53 41.980 -0.158 -18.468 1.00 0.00 H new ATOM 0 HH11 ARG A 53 41.320 -3.578 -18.705 1.00 0.00 H new ATOM 0 HH12 ARG A 53 42.910 -3.969 -19.370 1.00 0.00 H new ATOM 0 HH21 ARG A 53 44.014 -0.648 -19.321 1.00 0.00 H new ATOM 0 HH22 ARG A 53 44.425 -2.320 -19.717 1.00 0.00 H new ATOM 783 N ARG A 54 34.933 -0.115 -18.169 1.00 0.00 N ATOM 784 CA ARG A 54 33.513 -0.538 -18.012 1.00 0.00 C ATOM 785 C ARG A 54 33.425 -2.073 -18.112 1.00 0.00 C ATOM 786 O ARG A 54 34.221 -2.694 -18.788 1.00 0.00 O ATOM 787 CB ARG A 54 32.675 0.099 -19.133 1.00 0.00 C ATOM 788 CG ARG A 54 32.599 1.636 -18.949 1.00 0.00 C ATOM 789 CD ARG A 54 33.725 2.323 -19.733 1.00 0.00 C ATOM 790 NE ARG A 54 33.489 2.138 -21.195 1.00 0.00 N ATOM 791 CZ ARG A 54 34.400 2.501 -22.054 1.00 0.00 C ATOM 792 NH1 ARG A 54 35.523 3.021 -21.640 1.00 0.00 N ATOM 793 NH2 ARG A 54 34.186 2.342 -23.332 1.00 0.00 N ATOM 0 H ARG A 54 35.212 0.112 -19.124 1.00 0.00 H new ATOM 0 HA ARG A 54 33.134 -0.216 -17.042 1.00 0.00 H new ATOM 0 HB2 ARG A 54 33.115 -0.136 -20.102 1.00 0.00 H new ATOM 0 HB3 ARG A 54 31.670 -0.324 -19.129 1.00 0.00 H new ATOM 0 HG2 ARG A 54 31.632 2.003 -19.292 1.00 0.00 H new ATOM 0 HG3 ARG A 54 32.678 1.887 -17.891 1.00 0.00 H new ATOM 0 HD2 ARG A 54 33.758 3.385 -19.489 1.00 0.00 H new ATOM 0 HD3 ARG A 54 34.690 1.901 -19.452 1.00 0.00 H new ATOM 0 HE ARG A 54 32.615 1.727 -21.522 1.00 0.00 H new ATOM 0 HH11 ARG A 54 35.690 3.145 -20.641 1.00 0.00 H new ATOM 0 HH12 ARG A 54 36.233 3.304 -22.315 1.00 0.00 H new ATOM 0 HH21 ARG A 54 33.308 1.935 -23.655 1.00 0.00 H new ATOM 0 HH22 ARG A 54 34.896 2.625 -24.007 1.00 0.00 H new ATOM 807 N PRO A 55 32.462 -2.684 -17.453 1.00 0.00 N ATOM 808 CA PRO A 55 32.284 -4.163 -17.484 1.00 0.00 C ATOM 809 C PRO A 55 32.561 -4.768 -18.866 1.00 0.00 C ATOM 810 O PRO A 55 32.136 -4.253 -19.881 1.00 0.00 O ATOM 811 CB PRO A 55 30.811 -4.344 -17.105 1.00 0.00 C ATOM 812 CG PRO A 55 30.492 -3.185 -16.206 1.00 0.00 C ATOM 813 CD PRO A 55 31.447 -2.041 -16.593 1.00 0.00 C ATOM 0 HA PRO A 55 32.982 -4.669 -16.817 1.00 0.00 H new ATOM 0 HB2 PRO A 55 30.174 -4.344 -17.989 1.00 0.00 H new ATOM 0 HB3 PRO A 55 30.649 -5.294 -16.596 1.00 0.00 H new ATOM 0 HG2 PRO A 55 29.453 -2.878 -16.326 1.00 0.00 H new ATOM 0 HG3 PRO A 55 30.624 -3.460 -15.160 1.00 0.00 H new ATOM 0 HD2 PRO A 55 30.922 -1.247 -17.124 1.00 0.00 H new ATOM 0 HD3 PRO A 55 31.902 -1.588 -15.712 1.00 0.00 H new