USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=7 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 131:sc= -2.93! USER MOD Set 1.2: A 16 CYS SG : rot 130:sc= -1.79 USER MOD Set 1.3: A 29 CYS SG : rot -85:sc= -0.0162 USER MOD Set 1.4: A 34 CYS SG : rot 91:sc= -7.21! USER MOD Set 1.5: A 38 TYR OH : rot 25:sc= 0.183 USER MOD Single : A 17 HIS : no HE2:sc= -6.31! C(o=-6.3!,f=-9!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 176 N ALA A 12 37.289 1.256 -0.880 1.00 0.00 N ATOM 177 CA ALA A 12 36.113 2.004 -1.422 1.00 0.00 C ATOM 178 C ALA A 12 36.528 2.728 -2.701 1.00 0.00 C ATOM 179 O ALA A 12 37.624 3.240 -2.815 1.00 0.00 O ATOM 180 CB ALA A 12 35.633 3.026 -0.391 1.00 0.00 C ATOM 0 HA ALA A 12 35.304 1.306 -1.639 1.00 0.00 H new ATOM 0 HB1 ALA A 12 34.776 3.569 -0.789 1.00 0.00 H new ATOM 0 HB2 ALA A 12 35.343 2.510 0.524 1.00 0.00 H new ATOM 0 HB3 ALA A 12 36.438 3.728 -0.172 1.00 0.00 H new ATOM 186 N CYS A 13 35.663 2.757 -3.668 1.00 0.00 N ATOM 187 CA CYS A 13 36.003 3.429 -4.959 1.00 0.00 C ATOM 188 C CYS A 13 35.919 4.958 -4.785 1.00 0.00 C ATOM 189 O CYS A 13 35.425 5.446 -3.788 1.00 0.00 O ATOM 190 CB CYS A 13 35.006 2.971 -6.051 1.00 0.00 C ATOM 191 SG CYS A 13 33.930 1.672 -5.401 1.00 0.00 S ATOM 0 H CYS A 13 34.731 2.345 -3.626 1.00 0.00 H new ATOM 0 HA CYS A 13 37.016 3.159 -5.256 1.00 0.00 H new ATOM 0 HB2 CYS A 13 34.406 3.818 -6.386 1.00 0.00 H new ATOM 0 HB3 CYS A 13 35.550 2.602 -6.920 1.00 0.00 H new ATOM 0 HG CYS A 13 32.692 1.957 -5.675 1.00 0.00 H new ATOM 196 N PRO A 14 36.373 5.705 -5.769 1.00 0.00 N ATOM 197 CA PRO A 14 36.319 7.194 -5.737 1.00 0.00 C ATOM 198 C PRO A 14 34.927 7.722 -6.116 1.00 0.00 C ATOM 199 O PRO A 14 34.093 7.975 -5.267 1.00 0.00 O ATOM 200 CB PRO A 14 37.365 7.613 -6.780 1.00 0.00 C ATOM 201 CG PRO A 14 37.406 6.488 -7.771 1.00 0.00 C ATOM 202 CD PRO A 14 36.993 5.213 -7.015 1.00 0.00 C ATOM 0 HA PRO A 14 36.517 7.595 -4.743 1.00 0.00 H new ATOM 0 HB2 PRO A 14 37.088 8.551 -7.261 1.00 0.00 H new ATOM 0 HB3 PRO A 14 38.341 7.767 -6.319 1.00 0.00 H new ATOM 0 HG2 PRO A 14 36.728 6.681 -8.603 1.00 0.00 H new ATOM 0 HG3 PRO A 14 38.405 6.381 -8.193 1.00 0.00 H new ATOM 0 HD2 PRO A 14 36.292 4.616 -7.598 1.00 0.00 H new ATOM 0 HD3 PRO A 14 37.855 4.579 -6.806 1.00 0.00 H new ATOM 210 N ALA A 15 34.676 7.890 -7.388 1.00 0.00 N ATOM 211 CA ALA A 15 33.349 8.401 -7.839 1.00 0.00 C ATOM 212 C ALA A 15 32.254 7.391 -7.498 1.00 0.00 C ATOM 213 O ALA A 15 31.214 7.742 -6.977 1.00 0.00 O ATOM 214 CB ALA A 15 33.385 8.608 -9.353 1.00 0.00 C ATOM 0 H ALA A 15 35.338 7.694 -8.138 1.00 0.00 H new ATOM 0 HA ALA A 15 33.136 9.343 -7.334 1.00 0.00 H new ATOM 0 HB1 ALA A 15 32.419 8.982 -9.692 1.00 0.00 H new ATOM 0 HB2 ALA A 15 34.162 9.331 -9.603 1.00 0.00 H new ATOM 0 HB3 ALA A 15 33.600 7.659 -9.845 1.00 0.00 H new ATOM 220 N CYS A 16 32.478 6.137 -7.784 1.00 0.00 N ATOM 221 CA CYS A 16 31.450 5.101 -7.476 1.00 0.00 C ATOM 222 C CYS A 16 31.743 4.510 -6.098 1.00 0.00 C ATOM 223 O CYS A 16 31.890 3.318 -5.943 1.00 0.00 O ATOM 224 CB CYS A 16 31.506 3.999 -8.539 1.00 0.00 C ATOM 225 SG CYS A 16 33.172 3.296 -8.606 1.00 0.00 S ATOM 0 H CYS A 16 33.331 5.784 -8.219 1.00 0.00 H new ATOM 0 HA CYS A 16 30.455 5.547 -7.478 1.00 0.00 H new ATOM 0 HB2 CYS A 16 30.781 3.219 -8.306 1.00 0.00 H new ATOM 0 HB3 CYS A 16 31.234 4.406 -9.513 1.00 0.00 H new ATOM 0 HG CYS A 16 33.099 2.000 -8.543 1.00 0.00 H new ATOM 230 N HIS A 17 31.835 5.351 -5.101 1.00 0.00 N ATOM 231 CA HIS A 17 32.131 4.871 -3.718 1.00 0.00 C ATOM 232 C HIS A 17 31.357 3.594 -3.412 1.00 0.00 C ATOM 233 O HIS A 17 30.157 3.608 -3.226 1.00 0.00 O ATOM 234 CB HIS A 17 31.728 5.945 -2.705 1.00 0.00 C ATOM 235 CG HIS A 17 32.688 7.095 -2.789 1.00 0.00 C ATOM 236 ND1 HIS A 17 34.032 6.955 -2.471 1.00 0.00 N ATOM 237 CD2 HIS A 17 32.523 8.408 -3.155 1.00 0.00 C ATOM 238 CE1 HIS A 17 34.618 8.152 -2.652 1.00 0.00 C ATOM 239 NE2 HIS A 17 33.742 9.069 -3.066 1.00 0.00 N ATOM 0 H HIS A 17 31.716 6.360 -5.187 1.00 0.00 H new ATOM 0 HA HIS A 17 33.199 4.667 -3.648 1.00 0.00 H new ATOM 0 HB2 HIS A 17 30.713 6.288 -2.907 1.00 0.00 H new ATOM 0 HB3 HIS A 17 31.729 5.529 -1.698 1.00 0.00 H new ATOM 0 HD1 HIS A 17 34.491 6.100 -2.157 1.00 0.00 H new ATOM 0 HD2 HIS A 17 31.591 8.857 -3.464 1.00 0.00 H new ATOM 0 HE1 HIS A 17 35.667 8.347 -2.483 1.00 0.00 H new ATOM 247 N ALA A 18 32.046 2.492 -3.336 1.00 0.00 N ATOM 248 CA ALA A 18 31.364 1.210 -3.015 1.00 0.00 C ATOM 249 C ALA A 18 32.421 0.105 -2.842 1.00 0.00 C ATOM 250 O ALA A 18 33.606 0.343 -3.019 1.00 0.00 O ATOM 251 CB ALA A 18 30.380 0.844 -4.147 1.00 0.00 C ATOM 0 H ALA A 18 33.053 2.424 -3.482 1.00 0.00 H new ATOM 0 HA ALA A 18 30.801 1.313 -2.088 1.00 0.00 H new ATOM 0 HB1 ALA A 18 29.883 -0.096 -3.907 1.00 0.00 H new ATOM 0 HB2 ALA A 18 29.635 1.633 -4.250 1.00 0.00 H new ATOM 0 HB3 ALA A 18 30.927 0.737 -5.084 1.00 0.00 H new ATOM 257 N PRO A 19 31.994 -1.093 -2.500 1.00 0.00 N ATOM 258 CA PRO A 19 32.915 -2.257 -2.303 1.00 0.00 C ATOM 259 C PRO A 19 33.553 -2.734 -3.619 1.00 0.00 C ATOM 260 O PRO A 19 32.955 -2.661 -4.686 1.00 0.00 O ATOM 261 CB PRO A 19 32.009 -3.358 -1.697 1.00 0.00 C ATOM 262 CG PRO A 19 30.741 -2.663 -1.305 1.00 0.00 C ATOM 263 CD PRO A 19 30.597 -1.484 -2.258 1.00 0.00 C ATOM 0 HA PRO A 19 33.758 -1.996 -1.663 1.00 0.00 H new ATOM 0 HB2 PRO A 19 31.815 -4.149 -2.421 1.00 0.00 H new ATOM 0 HB3 PRO A 19 32.483 -3.825 -0.834 1.00 0.00 H new ATOM 0 HG2 PRO A 19 29.887 -3.335 -1.384 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.785 -2.325 -0.270 1.00 0.00 H new ATOM 0 HD2 PRO A 19 30.090 -1.768 -3.180 1.00 0.00 H new ATOM 0 HD3 PRO A 19 30.020 -0.673 -1.814 1.00 0.00 H new ATOM 271 N LEU A 20 34.764 -3.231 -3.542 1.00 0.00 N ATOM 272 CA LEU A 20 35.471 -3.730 -4.763 1.00 0.00 C ATOM 273 C LEU A 20 36.079 -5.096 -4.468 1.00 0.00 C ATOM 274 O LEU A 20 36.408 -5.405 -3.341 1.00 0.00 O ATOM 275 CB LEU A 20 36.590 -2.756 -5.141 1.00 0.00 C ATOM 276 CG LEU A 20 36.025 -1.316 -5.237 1.00 0.00 C ATOM 277 CD1 LEU A 20 36.281 -0.567 -3.925 1.00 0.00 C ATOM 278 CD2 LEU A 20 36.706 -0.560 -6.380 1.00 0.00 C ATOM 0 H LEU A 20 35.298 -3.313 -2.677 1.00 0.00 H new ATOM 0 HA LEU A 20 34.761 -3.809 -5.586 1.00 0.00 H new ATOM 0 HB2 LEU A 20 37.385 -2.795 -4.397 1.00 0.00 H new ATOM 0 HB3 LEU A 20 37.031 -3.047 -6.094 1.00 0.00 H new ATOM 0 HG LEU A 20 34.953 -1.375 -5.425 1.00 0.00 H new ATOM 0 HD11 LEU A 20 35.881 0.444 -3.999 1.00 0.00 H new ATOM 0 HD12 LEU A 20 35.791 -1.092 -3.105 1.00 0.00 H new ATOM 0 HD13 LEU A 20 37.353 -0.520 -3.736 1.00 0.00 H new ATOM 0 HD21 LEU A 20 36.302 0.451 -6.439 1.00 0.00 H new ATOM 0 HD22 LEU A 20 37.779 -0.512 -6.196 1.00 0.00 H new ATOM 0 HD23 LEU A 20 36.522 -1.080 -7.320 1.00 0.00 H new ATOM 290 N GLU A 21 36.231 -5.913 -5.476 1.00 0.00 N ATOM 291 CA GLU A 21 36.825 -7.273 -5.275 1.00 0.00 C ATOM 292 C GLU A 21 38.053 -7.429 -6.170 1.00 0.00 C ATOM 293 O GLU A 21 38.036 -7.087 -7.339 1.00 0.00 O ATOM 294 CB GLU A 21 35.780 -8.332 -5.628 1.00 0.00 C ATOM 295 CG GLU A 21 34.667 -8.315 -4.576 1.00 0.00 C ATOM 296 CD GLU A 21 35.222 -8.796 -3.231 1.00 0.00 C ATOM 297 OE1 GLU A 21 35.828 -9.855 -3.208 1.00 0.00 O ATOM 298 OE2 GLU A 21 35.033 -8.095 -2.251 1.00 0.00 O ATOM 0 H GLU A 21 35.968 -5.698 -6.438 1.00 0.00 H new ATOM 0 HA GLU A 21 37.127 -7.397 -4.235 1.00 0.00 H new ATOM 0 HB2 GLU A 21 35.365 -8.135 -6.616 1.00 0.00 H new ATOM 0 HB3 GLU A 21 36.243 -9.318 -5.668 1.00 0.00 H new ATOM 0 HG2 GLU A 21 34.264 -7.307 -4.475 1.00 0.00 H new ATOM 0 HG3 GLU A 21 33.845 -8.957 -4.892 1.00 0.00 H new ATOM 305 N GLU A 22 39.121 -7.937 -5.617 1.00 0.00 N ATOM 306 CA GLU A 22 40.369 -8.120 -6.407 1.00 0.00 C ATOM 307 C GLU A 22 40.292 -9.421 -7.199 1.00 0.00 C ATOM 308 O GLU A 22 40.054 -10.477 -6.648 1.00 0.00 O ATOM 309 CB GLU A 22 41.568 -8.167 -5.455 1.00 0.00 C ATOM 310 CG GLU A 22 42.861 -8.343 -6.258 1.00 0.00 C ATOM 311 CD GLU A 22 44.059 -8.292 -5.310 1.00 0.00 C ATOM 312 OE1 GLU A 22 43.847 -8.364 -4.111 1.00 0.00 O ATOM 313 OE2 GLU A 22 45.172 -8.179 -5.800 1.00 0.00 O ATOM 0 H GLU A 22 39.181 -8.235 -4.643 1.00 0.00 H new ATOM 0 HA GLU A 22 40.485 -7.287 -7.100 1.00 0.00 H new ATOM 0 HB2 GLU A 22 41.615 -7.249 -4.869 1.00 0.00 H new ATOM 0 HB3 GLU A 22 41.452 -8.990 -4.750 1.00 0.00 H new ATOM 0 HG2 GLU A 22 42.845 -9.294 -6.790 1.00 0.00 H new ATOM 0 HG3 GLU A 22 42.945 -7.558 -7.010 1.00 0.00 H new ATOM 320 N ARG A 23 40.500 -9.355 -8.485 1.00 0.00 N ATOM 321 CA ARG A 23 40.449 -10.597 -9.305 1.00 0.00 C ATOM 322 C ARG A 23 40.924 -10.296 -10.725 1.00 0.00 C ATOM 323 O ARG A 23 40.891 -9.166 -11.179 1.00 0.00 O ATOM 324 CB ARG A 23 39.016 -11.143 -9.341 1.00 0.00 C ATOM 325 CG ARG A 23 38.980 -12.411 -10.200 1.00 0.00 C ATOM 326 CD ARG A 23 37.619 -13.089 -10.064 1.00 0.00 C ATOM 327 NE ARG A 23 37.470 -13.631 -8.685 1.00 0.00 N ATOM 328 CZ ARG A 23 36.337 -14.156 -8.310 1.00 0.00 C ATOM 329 NH1 ARG A 23 35.333 -14.202 -9.144 1.00 0.00 N ATOM 330 NH2 ARG A 23 36.208 -14.633 -7.103 1.00 0.00 N ATOM 0 H ARG A 23 40.702 -8.499 -9.001 1.00 0.00 H new ATOM 0 HA ARG A 23 41.103 -11.346 -8.858 1.00 0.00 H new ATOM 0 HB2 ARG A 23 38.673 -11.365 -8.330 1.00 0.00 H new ATOM 0 HB3 ARG A 23 38.339 -10.393 -9.750 1.00 0.00 H new ATOM 0 HG2 ARG A 23 39.169 -12.160 -11.244 1.00 0.00 H new ATOM 0 HG3 ARG A 23 39.770 -13.095 -9.889 1.00 0.00 H new ATOM 0 HD2 ARG A 23 36.823 -12.375 -10.274 1.00 0.00 H new ATOM 0 HD3 ARG A 23 37.527 -13.893 -10.794 1.00 0.00 H new ATOM 0 HE ARG A 23 38.254 -13.592 -8.034 1.00 0.00 H new ATOM 0 HH11 ARG A 23 35.436 -13.828 -10.087 1.00 0.00 H new ATOM 0 HH12 ARG A 23 34.446 -14.612 -8.852 1.00 0.00 H new ATOM 0 HH21 ARG A 23 36.993 -14.595 -6.453 1.00 0.00 H new ATOM 0 HH22 ARG A 23 35.322 -15.044 -6.809 1.00 0.00 H new ATOM 344 N ASP A 24 41.374 -11.302 -11.425 1.00 0.00 N ATOM 345 CA ASP A 24 41.855 -11.090 -12.816 1.00 0.00 C ATOM 346 C ASP A 24 42.957 -10.028 -12.815 1.00 0.00 C ATOM 347 O ASP A 24 43.206 -9.378 -13.811 1.00 0.00 O ATOM 348 CB ASP A 24 40.689 -10.629 -13.694 1.00 0.00 C ATOM 349 CG ASP A 24 41.105 -10.677 -15.165 1.00 0.00 C ATOM 350 OD1 ASP A 24 42.142 -11.252 -15.447 1.00 0.00 O ATOM 351 OD2 ASP A 24 40.380 -10.136 -15.984 1.00 0.00 O ATOM 0 H ASP A 24 41.428 -12.264 -11.090 1.00 0.00 H new ATOM 0 HA ASP A 24 42.255 -12.023 -13.213 1.00 0.00 H new ATOM 0 HB2 ASP A 24 39.822 -11.269 -13.530 1.00 0.00 H new ATOM 0 HB3 ASP A 24 40.394 -9.616 -13.422 1.00 0.00 H new ATOM 356 N ALA A 25 43.621 -9.857 -11.700 1.00 0.00 N ATOM 357 CA ALA A 25 44.714 -8.844 -11.617 1.00 0.00 C ATOM 358 C ALA A 25 44.119 -7.430 -11.611 1.00 0.00 C ATOM 359 O ALA A 25 44.814 -6.457 -11.823 1.00 0.00 O ATOM 360 CB ALA A 25 45.669 -9.005 -12.810 1.00 0.00 C ATOM 0 H ALA A 25 43.451 -10.379 -10.840 1.00 0.00 H new ATOM 0 HA ALA A 25 45.271 -8.998 -10.693 1.00 0.00 H new ATOM 0 HB1 ALA A 25 46.464 -8.262 -12.743 1.00 0.00 H new ATOM 0 HB2 ALA A 25 46.104 -10.004 -12.796 1.00 0.00 H new ATOM 0 HB3 ALA A 25 45.117 -8.863 -13.739 1.00 0.00 H new ATOM 366 N GLU A 26 42.840 -7.307 -11.370 1.00 0.00 N ATOM 367 CA GLU A 26 42.204 -5.953 -11.347 1.00 0.00 C ATOM 368 C GLU A 26 41.154 -5.906 -10.239 1.00 0.00 C ATOM 369 O GLU A 26 40.750 -6.929 -9.708 1.00 0.00 O ATOM 370 CB GLU A 26 41.543 -5.667 -12.702 1.00 0.00 C ATOM 371 CG GLU A 26 40.897 -6.940 -13.241 1.00 0.00 C ATOM 372 CD GLU A 26 40.149 -6.616 -14.534 1.00 0.00 C ATOM 373 OE1 GLU A 26 39.399 -5.655 -14.537 1.00 0.00 O ATOM 374 OE2 GLU A 26 40.340 -7.334 -15.502 1.00 0.00 O ATOM 0 H GLU A 26 42.206 -8.085 -11.188 1.00 0.00 H new ATOM 0 HA GLU A 26 42.966 -5.197 -11.157 1.00 0.00 H new ATOM 0 HB2 GLU A 26 40.791 -4.885 -12.592 1.00 0.00 H new ATOM 0 HB3 GLU A 26 42.286 -5.298 -13.409 1.00 0.00 H new ATOM 0 HG2 GLU A 26 41.658 -7.697 -13.427 1.00 0.00 H new ATOM 0 HG3 GLU A 26 40.210 -7.354 -12.503 1.00 0.00 H new ATOM 381 N LEU A 27 40.708 -4.726 -9.887 1.00 0.00 N ATOM 382 CA LEU A 27 39.682 -4.602 -8.814 1.00 0.00 C ATOM 383 C LEU A 27 38.327 -4.374 -9.470 1.00 0.00 C ATOM 384 O LEU A 27 38.123 -3.411 -10.189 1.00 0.00 O ATOM 385 CB LEU A 27 40.040 -3.421 -7.908 1.00 0.00 C ATOM 386 CG LEU A 27 41.524 -3.507 -7.525 1.00 0.00 C ATOM 387 CD1 LEU A 27 41.850 -2.435 -6.486 1.00 0.00 C ATOM 388 CD2 LEU A 27 41.837 -4.890 -6.946 1.00 0.00 C ATOM 0 H LEU A 27 41.012 -3.844 -10.299 1.00 0.00 H new ATOM 0 HA LEU A 27 39.647 -5.508 -8.209 1.00 0.00 H new ATOM 0 HB2 LEU A 27 39.839 -2.480 -8.421 1.00 0.00 H new ATOM 0 HB3 LEU A 27 39.420 -3.434 -7.012 1.00 0.00 H new ATOM 0 HG LEU A 27 42.130 -3.347 -8.417 1.00 0.00 H new ATOM 0 HD11 LEU A 27 42.904 -2.499 -6.216 1.00 0.00 H new ATOM 0 HD12 LEU A 27 41.641 -1.449 -6.902 1.00 0.00 H new ATOM 0 HD13 LEU A 27 41.238 -2.591 -5.598 1.00 0.00 H new ATOM 0 HD21 LEU A 27 42.892 -4.942 -6.677 1.00 0.00 H new ATOM 0 HD22 LEU A 27 41.228 -5.059 -6.058 1.00 0.00 H new ATOM 0 HD23 LEU A 27 41.614 -5.655 -7.690 1.00 0.00 H new ATOM 400 N ILE A 28 37.401 -5.266 -9.235 1.00 0.00 N ATOM 401 CA ILE A 28 36.048 -5.130 -9.846 1.00 0.00 C ATOM 402 C ILE A 28 35.109 -4.491 -8.834 1.00 0.00 C ATOM 403 O ILE A 28 35.058 -4.886 -7.683 1.00 0.00 O ATOM 404 CB ILE A 28 35.534 -6.510 -10.253 1.00 0.00 C ATOM 405 CG1 ILE A 28 36.454 -7.076 -11.337 1.00 0.00 C ATOM 406 CG2 ILE A 28 34.111 -6.386 -10.804 1.00 0.00 C ATOM 407 CD1 ILE A 28 36.144 -8.556 -11.559 1.00 0.00 C ATOM 0 H ILE A 28 37.525 -6.087 -8.643 1.00 0.00 H new ATOM 0 HA ILE A 28 36.099 -4.499 -10.734 1.00 0.00 H new ATOM 0 HB ILE A 28 35.525 -7.173 -9.388 1.00 0.00 H new ATOM 0 HG12 ILE A 28 36.319 -6.523 -12.267 1.00 0.00 H new ATOM 0 HG13 ILE A 28 37.496 -6.954 -11.042 1.00 0.00 H new ATOM 0 HG21 ILE A 28 33.746 -7.371 -11.094 1.00 0.00 H new ATOM 0 HG22 ILE A 28 33.459 -5.969 -10.037 1.00 0.00 H new ATOM 0 HG23 ILE A 28 34.114 -5.730 -11.674 1.00 0.00 H new ATOM 0 HD11 ILE A 28 36.802 -8.954 -12.332 1.00 0.00 H new ATOM 0 HD12 ILE A 28 36.302 -9.104 -10.630 1.00 0.00 H new ATOM 0 HD13 ILE A 28 35.106 -8.667 -11.874 1.00 0.00 H new ATOM 419 N CYS A 29 34.381 -3.492 -9.251 1.00 0.00 N ATOM 420 CA CYS A 29 33.451 -2.803 -8.318 1.00 0.00 C ATOM 421 C CYS A 29 32.217 -3.677 -8.091 1.00 0.00 C ATOM 422 O CYS A 29 31.738 -4.330 -8.996 1.00 0.00 O ATOM 423 CB CYS A 29 33.025 -1.471 -8.942 1.00 0.00 C ATOM 424 SG CYS A 29 34.229 -0.194 -8.516 1.00 0.00 S ATOM 0 H CYS A 29 34.392 -3.123 -10.202 1.00 0.00 H new ATOM 0 HA CYS A 29 33.946 -2.625 -7.363 1.00 0.00 H new ATOM 0 HB2 CYS A 29 32.953 -1.571 -10.025 1.00 0.00 H new ATOM 0 HB3 CYS A 29 32.036 -1.188 -8.582 1.00 0.00 H new ATOM 0 HG CYS A 29 33.930 0.316 -7.358 1.00 0.00 H new ATOM 429 N THR A 30 31.687 -3.690 -6.893 1.00 0.00 N ATOM 430 CA THR A 30 30.468 -4.518 -6.629 1.00 0.00 C ATOM 431 C THR A 30 29.593 -3.814 -5.588 1.00 0.00 C ATOM 432 O THR A 30 29.915 -3.776 -4.419 1.00 0.00 O ATOM 433 CB THR A 30 30.886 -5.894 -6.101 1.00 0.00 C ATOM 434 OG1 THR A 30 29.802 -6.475 -5.388 1.00 0.00 O ATOM 435 CG2 THR A 30 32.096 -5.754 -5.169 1.00 0.00 C ATOM 0 H THR A 30 32.042 -3.168 -6.092 1.00 0.00 H new ATOM 0 HA THR A 30 29.905 -4.643 -7.554 1.00 0.00 H new ATOM 0 HB THR A 30 31.157 -6.533 -6.942 1.00 0.00 H new ATOM 0 HG1 THR A 30 30.067 -7.356 -5.051 1.00 0.00 H new ATOM 0 HG21 THR A 30 32.386 -6.737 -4.799 1.00 0.00 H new ATOM 0 HG22 THR A 30 32.928 -5.313 -5.717 1.00 0.00 H new ATOM 0 HG23 THR A 30 31.835 -5.112 -4.328 1.00 0.00 H new ATOM 443 N GLY A 31 28.489 -3.255 -6.006 1.00 0.00 N ATOM 444 CA GLY A 31 27.599 -2.549 -5.038 1.00 0.00 C ATOM 445 C GLY A 31 26.232 -2.298 -5.679 1.00 0.00 C ATOM 446 O GLY A 31 25.869 -2.917 -6.659 1.00 0.00 O ATOM 0 H GLY A 31 28.165 -3.256 -6.973 1.00 0.00 H new ATOM 0 HA2 GLY A 31 27.483 -3.147 -4.134 1.00 0.00 H new ATOM 0 HA3 GLY A 31 28.050 -1.603 -4.739 1.00 0.00 H new ATOM 450 N GLN A 32 25.463 -1.401 -5.122 1.00 0.00 N ATOM 451 CA GLN A 32 24.111 -1.116 -5.685 1.00 0.00 C ATOM 452 C GLN A 32 24.237 -0.571 -7.111 1.00 0.00 C ATOM 453 O GLN A 32 23.646 -1.094 -8.034 1.00 0.00 O ATOM 454 CB GLN A 32 23.417 -0.074 -4.809 1.00 0.00 C ATOM 455 CG GLN A 32 23.099 -0.686 -3.446 1.00 0.00 C ATOM 456 CD GLN A 32 22.466 0.375 -2.547 1.00 0.00 C ATOM 457 OE1 GLN A 32 22.228 1.486 -2.976 1.00 0.00 O ATOM 458 NE2 GLN A 32 22.180 0.078 -1.309 1.00 0.00 N ATOM 0 H GLN A 32 25.713 -0.852 -4.300 1.00 0.00 H new ATOM 0 HA GLN A 32 23.529 -2.038 -5.706 1.00 0.00 H new ATOM 0 HB2 GLN A 32 24.058 0.799 -4.687 1.00 0.00 H new ATOM 0 HB3 GLN A 32 22.500 0.268 -5.289 1.00 0.00 H new ATOM 0 HG2 GLN A 32 22.420 -1.530 -3.564 1.00 0.00 H new ATOM 0 HG3 GLN A 32 24.010 -1.071 -2.987 1.00 0.00 H new ATOM 0 HE21 GLN A 32 22.380 -0.855 -0.949 1.00 0.00 H new ATOM 0 HE22 GLN A 32 21.756 0.779 -0.701 1.00 0.00 H new ATOM 467 N ASP A 33 25.007 0.472 -7.294 1.00 0.00 N ATOM 468 CA ASP A 33 25.190 1.066 -8.658 1.00 0.00 C ATOM 469 C ASP A 33 26.632 0.844 -9.108 1.00 0.00 C ATOM 470 O ASP A 33 27.070 1.364 -10.112 1.00 0.00 O ATOM 471 CB ASP A 33 24.900 2.570 -8.602 1.00 0.00 C ATOM 472 CG ASP A 33 25.725 3.214 -7.486 1.00 0.00 C ATOM 473 OD1 ASP A 33 26.384 2.484 -6.763 1.00 0.00 O ATOM 474 OD2 ASP A 33 25.683 4.428 -7.372 1.00 0.00 O ATOM 0 H ASP A 33 25.522 0.943 -6.551 1.00 0.00 H new ATOM 0 HA ASP A 33 24.506 0.591 -9.362 1.00 0.00 H new ATOM 0 HB2 ASP A 33 25.142 3.032 -9.559 1.00 0.00 H new ATOM 0 HB3 ASP A 33 23.838 2.739 -8.426 1.00 0.00 H new ATOM 479 N CYS A 34 27.377 0.082 -8.354 1.00 0.00 N ATOM 480 CA CYS A 34 28.803 -0.169 -8.712 1.00 0.00 C ATOM 481 C CYS A 34 28.903 -1.353 -9.685 1.00 0.00 C ATOM 482 O CYS A 34 27.980 -2.125 -9.848 1.00 0.00 O ATOM 483 CB CYS A 34 29.598 -0.452 -7.420 1.00 0.00 C ATOM 484 SG CYS A 34 30.928 0.765 -7.244 1.00 0.00 S ATOM 0 H CYS A 34 27.058 -0.379 -7.502 1.00 0.00 H new ATOM 0 HA CYS A 34 29.222 0.707 -9.207 1.00 0.00 H new ATOM 0 HB2 CYS A 34 28.935 -0.408 -6.556 1.00 0.00 H new ATOM 0 HB3 CYS A 34 30.015 -1.459 -7.451 1.00 0.00 H new ATOM 0 HG CYS A 34 30.496 1.785 -6.564 1.00 0.00 H new ATOM 489 N GLY A 35 30.029 -1.483 -10.331 1.00 0.00 N ATOM 490 CA GLY A 35 30.226 -2.596 -11.305 1.00 0.00 C ATOM 491 C GLY A 35 31.470 -2.310 -12.151 1.00 0.00 C ATOM 492 O GLY A 35 32.046 -3.195 -12.753 1.00 0.00 O ATOM 0 H GLY A 35 30.829 -0.860 -10.225 1.00 0.00 H new ATOM 0 HA2 GLY A 35 30.341 -3.542 -10.776 1.00 0.00 H new ATOM 0 HA3 GLY A 35 29.350 -2.694 -11.946 1.00 0.00 H new ATOM 496 N LEU A 36 31.884 -1.073 -12.202 1.00 0.00 N ATOM 497 CA LEU A 36 33.081 -0.703 -13.010 1.00 0.00 C ATOM 498 C LEU A 36 34.278 -1.571 -12.612 1.00 0.00 C ATOM 499 O LEU A 36 34.199 -2.414 -11.735 1.00 0.00 O ATOM 500 CB LEU A 36 33.424 0.767 -12.756 1.00 0.00 C ATOM 501 CG LEU A 36 32.217 1.651 -13.087 1.00 0.00 C ATOM 502 CD1 LEU A 36 32.573 3.113 -12.796 1.00 0.00 C ATOM 503 CD2 LEU A 36 31.839 1.492 -14.570 1.00 0.00 C ATOM 0 H LEU A 36 31.440 -0.296 -11.714 1.00 0.00 H new ATOM 0 HA LEU A 36 32.860 -0.861 -14.065 1.00 0.00 H new ATOM 0 HB2 LEU A 36 33.713 0.907 -11.714 1.00 0.00 H new ATOM 0 HB3 LEU A 36 34.278 1.060 -13.366 1.00 0.00 H new ATOM 0 HG LEU A 36 31.367 1.351 -12.474 1.00 0.00 H new ATOM 0 HD11 LEU A 36 31.719 3.749 -13.029 1.00 0.00 H new ATOM 0 HD12 LEU A 36 32.830 3.222 -11.742 1.00 0.00 H new ATOM 0 HD13 LEU A 36 33.424 3.409 -13.409 1.00 0.00 H new ATOM 0 HD21 LEU A 36 30.980 2.124 -14.796 1.00 0.00 H new ATOM 0 HD22 LEU A 36 32.682 1.788 -15.194 1.00 0.00 H new ATOM 0 HD23 LEU A 36 31.587 0.451 -14.772 1.00 0.00 H new ATOM 515 N ALA A 37 35.390 -1.371 -13.268 1.00 0.00 N ATOM 516 CA ALA A 37 36.612 -2.171 -12.955 1.00 0.00 C ATOM 517 C ALA A 37 37.830 -1.252 -12.933 1.00 0.00 C ATOM 518 O ALA A 37 37.970 -0.366 -13.761 1.00 0.00 O ATOM 519 CB ALA A 37 36.803 -3.242 -14.028 1.00 0.00 C ATOM 0 H ALA A 37 35.506 -0.683 -14.012 1.00 0.00 H new ATOM 0 HA ALA A 37 36.498 -2.646 -11.980 1.00 0.00 H new ATOM 0 HB1 ALA A 37 37.694 -3.828 -13.803 1.00 0.00 H new ATOM 0 HB2 ALA A 37 35.933 -3.898 -14.046 1.00 0.00 H new ATOM 0 HB3 ALA A 37 36.919 -2.765 -15.001 1.00 0.00 H new ATOM 525 N TYR A 38 38.713 -1.457 -11.983 1.00 0.00 N ATOM 526 CA TYR A 38 39.941 -0.605 -11.879 1.00 0.00 C ATOM 527 C TYR A 38 41.192 -1.505 -11.972 1.00 0.00 C ATOM 528 O TYR A 38 41.367 -2.400 -11.158 1.00 0.00 O ATOM 529 CB TYR A 38 39.926 0.125 -10.532 1.00 0.00 C ATOM 530 CG TYR A 38 38.862 1.194 -10.572 1.00 0.00 C ATOM 531 CD1 TYR A 38 37.534 0.871 -10.267 1.00 0.00 C ATOM 532 CD2 TYR A 38 39.200 2.506 -10.923 1.00 0.00 C ATOM 533 CE1 TYR A 38 36.545 1.860 -10.316 1.00 0.00 C ATOM 534 CE2 TYR A 38 38.211 3.494 -10.973 1.00 0.00 C ATOM 535 CZ TYR A 38 36.883 3.172 -10.670 1.00 0.00 C ATOM 536 OH TYR A 38 35.907 4.144 -10.723 1.00 0.00 O ATOM 0 H TYR A 38 38.634 -2.183 -11.271 1.00 0.00 H new ATOM 0 HA TYR A 38 39.962 0.124 -12.689 1.00 0.00 H new ATOM 0 HB2 TYR A 38 39.725 -0.578 -9.724 1.00 0.00 H new ATOM 0 HB3 TYR A 38 40.901 0.570 -10.333 1.00 0.00 H new ATOM 0 HD1 TYR A 38 37.273 -0.141 -9.994 1.00 0.00 H new ATOM 0 HD2 TYR A 38 40.225 2.756 -11.155 1.00 0.00 H new ATOM 0 HE1 TYR A 38 35.521 1.611 -10.081 1.00 0.00 H new ATOM 0 HE2 TYR A 38 38.472 4.506 -11.246 1.00 0.00 H new ATOM 0 HH TYR A 38 35.163 3.893 -10.136 1.00 0.00 H new ATOM 546 N PRO A 39 42.061 -1.293 -12.947 1.00 0.00 N ATOM 547 CA PRO A 39 43.292 -2.119 -13.104 1.00 0.00 C ATOM 548 C PRO A 39 44.380 -1.717 -12.103 1.00 0.00 C ATOM 549 O PRO A 39 44.314 -0.669 -11.493 1.00 0.00 O ATOM 550 CB PRO A 39 43.728 -1.843 -14.547 1.00 0.00 C ATOM 551 CG PRO A 39 43.268 -0.447 -14.821 1.00 0.00 C ATOM 552 CD PRO A 39 41.984 -0.252 -14.001 1.00 0.00 C ATOM 0 HA PRO A 39 43.113 -3.176 -12.910 1.00 0.00 H new ATOM 0 HB2 PRO A 39 44.809 -1.933 -14.658 1.00 0.00 H new ATOM 0 HB3 PRO A 39 43.276 -2.552 -15.240 1.00 0.00 H new ATOM 0 HG2 PRO A 39 44.029 0.278 -14.532 1.00 0.00 H new ATOM 0 HG3 PRO A 39 43.077 -0.301 -15.884 1.00 0.00 H new ATOM 0 HD2 PRO A 39 41.935 0.748 -13.570 1.00 0.00 H new ATOM 0 HD3 PRO A 39 41.095 -0.376 -14.619 1.00 0.00 H new ATOM 560 N VAL A 40 45.379 -2.547 -11.931 1.00 0.00 N ATOM 561 CA VAL A 40 46.485 -2.230 -10.972 1.00 0.00 C ATOM 562 C VAL A 40 47.740 -1.884 -11.767 1.00 0.00 C ATOM 563 O VAL A 40 48.101 -2.582 -12.694 1.00 0.00 O ATOM 564 CB VAL A 40 46.758 -3.454 -10.091 1.00 0.00 C ATOM 565 CG1 VAL A 40 48.032 -3.229 -9.269 1.00 0.00 C ATOM 566 CG2 VAL A 40 45.572 -3.672 -9.150 1.00 0.00 C ATOM 0 H VAL A 40 45.477 -3.438 -12.417 1.00 0.00 H new ATOM 0 HA VAL A 40 46.203 -1.387 -10.341 1.00 0.00 H new ATOM 0 HB VAL A 40 46.892 -4.333 -10.722 1.00 0.00 H new ATOM 0 HG11 VAL A 40 48.221 -4.102 -8.645 1.00 0.00 H new ATOM 0 HG12 VAL A 40 48.876 -3.074 -9.941 1.00 0.00 H new ATOM 0 HG13 VAL A 40 47.906 -2.351 -8.636 1.00 0.00 H new ATOM 0 HG21 VAL A 40 45.762 -4.542 -8.521 1.00 0.00 H new ATOM 0 HG22 VAL A 40 45.440 -2.792 -8.521 1.00 0.00 H new ATOM 0 HG23 VAL A 40 44.668 -3.838 -9.736 1.00 0.00 H new ATOM 576 N ARG A 41 48.403 -0.808 -11.424 1.00 0.00 N ATOM 577 CA ARG A 41 49.634 -0.414 -12.177 1.00 0.00 C ATOM 578 C ARG A 41 50.873 -0.748 -11.343 1.00 0.00 C ATOM 579 O ARG A 41 51.162 -0.104 -10.358 1.00 0.00 O ATOM 580 CB ARG A 41 49.583 1.095 -12.452 1.00 0.00 C ATOM 581 CG ARG A 41 50.779 1.517 -13.319 1.00 0.00 C ATOM 582 CD ARG A 41 50.708 0.834 -14.697 1.00 0.00 C ATOM 583 NE ARG A 41 51.447 -0.460 -14.643 1.00 0.00 N ATOM 584 CZ ARG A 41 51.372 -1.299 -15.640 1.00 0.00 C ATOM 585 NH1 ARG A 41 50.637 -1.013 -16.680 1.00 0.00 N ATOM 586 NH2 ARG A 41 52.028 -2.427 -15.593 1.00 0.00 N ATOM 0 H ARG A 41 48.146 -0.186 -10.657 1.00 0.00 H new ATOM 0 HA ARG A 41 49.685 -0.958 -13.120 1.00 0.00 H new ATOM 0 HB2 ARG A 41 48.651 1.349 -12.957 1.00 0.00 H new ATOM 0 HB3 ARG A 41 49.595 1.644 -11.511 1.00 0.00 H new ATOM 0 HG2 ARG A 41 50.783 2.600 -13.442 1.00 0.00 H new ATOM 0 HG3 ARG A 41 51.711 1.249 -12.820 1.00 0.00 H new ATOM 0 HD2 ARG A 41 49.669 0.661 -14.977 1.00 0.00 H new ATOM 0 HD3 ARG A 41 51.140 1.482 -15.460 1.00 0.00 H new ATOM 0 HE ARG A 41 52.012 -0.690 -13.826 1.00 0.00 H new ATOM 0 HH11 ARG A 41 50.121 -0.134 -16.714 1.00 0.00 H new ATOM 0 HH12 ARG A 41 50.579 -1.669 -17.459 1.00 0.00 H new ATOM 0 HH21 ARG A 41 52.598 -2.652 -14.778 1.00 0.00 H new ATOM 0 HH22 ARG A 41 51.970 -3.083 -16.372 1.00 0.00 H new ATOM 600 N ASP A 42 51.610 -1.752 -11.740 1.00 0.00 N ATOM 601 CA ASP A 42 52.840 -2.128 -10.987 1.00 0.00 C ATOM 602 C ASP A 42 52.514 -2.336 -9.507 1.00 0.00 C ATOM 603 O ASP A 42 53.288 -1.985 -8.636 1.00 0.00 O ATOM 604 CB ASP A 42 53.886 -1.021 -11.141 1.00 0.00 C ATOM 605 CG ASP A 42 54.412 -1.023 -12.577 1.00 0.00 C ATOM 606 OD1 ASP A 42 54.164 -1.992 -13.277 1.00 0.00 O ATOM 607 OD2 ASP A 42 55.052 -0.055 -12.955 1.00 0.00 O ATOM 0 H ASP A 42 51.411 -2.329 -12.557 1.00 0.00 H new ATOM 0 HA ASP A 42 53.235 -3.061 -11.389 1.00 0.00 H new ATOM 0 HB2 ASP A 42 53.446 -0.053 -10.904 1.00 0.00 H new ATOM 0 HB3 ASP A 42 54.706 -1.179 -10.440 1.00 0.00 H new ATOM 612 N GLY A 43 51.379 -2.911 -9.214 1.00 0.00 N ATOM 613 CA GLY A 43 51.006 -3.153 -7.788 1.00 0.00 C ATOM 614 C GLY A 43 50.334 -1.910 -7.206 1.00 0.00 C ATOM 615 O GLY A 43 50.024 -1.857 -6.033 1.00 0.00 O ATOM 0 H GLY A 43 50.692 -3.224 -9.900 1.00 0.00 H new ATOM 0 HA2 GLY A 43 50.332 -4.007 -7.720 1.00 0.00 H new ATOM 0 HA3 GLY A 43 51.895 -3.401 -7.208 1.00 0.00 H new ATOM 619 N ILE A 44 50.110 -0.905 -8.015 1.00 0.00 N ATOM 620 CA ILE A 44 49.458 0.345 -7.520 1.00 0.00 C ATOM 621 C ILE A 44 48.024 0.428 -8.081 1.00 0.00 C ATOM 622 O ILE A 44 47.837 0.735 -9.246 1.00 0.00 O ATOM 623 CB ILE A 44 50.262 1.552 -8.011 1.00 0.00 C ATOM 624 CG1 ILE A 44 51.743 1.326 -7.695 1.00 0.00 C ATOM 625 CG2 ILE A 44 49.772 2.809 -7.290 1.00 0.00 C ATOM 626 CD1 ILE A 44 52.560 2.547 -8.128 1.00 0.00 C ATOM 0 H ILE A 44 50.353 -0.898 -9.006 1.00 0.00 H new ATOM 0 HA ILE A 44 49.424 0.339 -6.431 1.00 0.00 H new ATOM 0 HB ILE A 44 50.131 1.675 -9.086 1.00 0.00 H new ATOM 0 HG12 ILE A 44 51.873 1.150 -6.627 1.00 0.00 H new ATOM 0 HG13 ILE A 44 52.102 0.435 -8.211 1.00 0.00 H new ATOM 0 HG21 ILE A 44 50.341 3.672 -7.636 1.00 0.00 H new ATOM 0 HG22 ILE A 44 48.714 2.962 -7.504 1.00 0.00 H new ATOM 0 HG23 ILE A 44 49.911 2.690 -6.216 1.00 0.00 H new ATOM 0 HD11 ILE A 44 53.613 2.380 -7.900 1.00 0.00 H new ATOM 0 HD12 ILE A 44 52.441 2.703 -9.200 1.00 0.00 H new ATOM 0 HD13 ILE A 44 52.209 3.429 -7.592 1.00 0.00 H new ATOM 638 N PRO A 45 47.016 0.156 -7.271 1.00 0.00 N ATOM 639 CA PRO A 45 45.592 0.220 -7.725 1.00 0.00 C ATOM 640 C PRO A 45 45.249 1.568 -8.374 1.00 0.00 C ATOM 641 O PRO A 45 45.702 2.609 -7.944 1.00 0.00 O ATOM 642 CB PRO A 45 44.780 0.027 -6.432 1.00 0.00 C ATOM 643 CG PRO A 45 45.695 -0.690 -5.490 1.00 0.00 C ATOM 644 CD PRO A 45 47.117 -0.259 -5.857 1.00 0.00 C ATOM 0 HA PRO A 45 45.380 -0.530 -8.487 1.00 0.00 H new ATOM 0 HB2 PRO A 45 44.465 0.985 -6.020 1.00 0.00 H new ATOM 0 HB3 PRO A 45 43.876 -0.553 -6.619 1.00 0.00 H new ATOM 0 HG2 PRO A 45 45.466 -0.433 -4.456 1.00 0.00 H new ATOM 0 HG3 PRO A 45 45.580 -1.770 -5.583 1.00 0.00 H new ATOM 0 HD2 PRO A 45 47.461 0.560 -5.225 1.00 0.00 H new ATOM 0 HD3 PRO A 45 47.826 -1.077 -5.732 1.00 0.00 H new ATOM 652 N VAL A 46 44.447 1.549 -9.407 1.00 0.00 N ATOM 653 CA VAL A 46 44.065 2.820 -10.094 1.00 0.00 C ATOM 654 C VAL A 46 42.731 3.317 -9.537 1.00 0.00 C ATOM 655 O VAL A 46 41.780 2.572 -9.421 1.00 0.00 O ATOM 656 CB VAL A 46 43.923 2.560 -11.594 1.00 0.00 C ATOM 657 CG1 VAL A 46 43.377 3.811 -12.284 1.00 0.00 C ATOM 658 CG2 VAL A 46 45.292 2.209 -12.178 1.00 0.00 C ATOM 0 H VAL A 46 44.038 0.704 -9.806 1.00 0.00 H new ATOM 0 HA VAL A 46 44.834 3.573 -9.924 1.00 0.00 H new ATOM 0 HB VAL A 46 43.234 1.731 -11.756 1.00 0.00 H new ATOM 0 HG11 VAL A 46 43.277 3.623 -13.353 1.00 0.00 H new ATOM 0 HG12 VAL A 46 42.401 4.060 -11.867 1.00 0.00 H new ATOM 0 HG13 VAL A 46 44.063 4.643 -12.125 1.00 0.00 H new ATOM 0 HG21 VAL A 46 45.194 2.023 -13.248 1.00 0.00 H new ATOM 0 HG22 VAL A 46 45.980 3.038 -12.015 1.00 0.00 H new ATOM 0 HG23 VAL A 46 45.678 1.315 -11.688 1.00 0.00 H new ATOM 668 N LEU A 47 42.663 4.573 -9.189 1.00 0.00 N ATOM 669 CA LEU A 47 41.402 5.153 -8.631 1.00 0.00 C ATOM 670 C LEU A 47 40.995 6.363 -9.472 1.00 0.00 C ATOM 671 O LEU A 47 40.478 7.338 -8.965 1.00 0.00 O ATOM 672 CB LEU A 47 41.658 5.590 -7.188 1.00 0.00 C ATOM 673 CG LEU A 47 42.100 4.380 -6.353 1.00 0.00 C ATOM 674 CD1 LEU A 47 42.463 4.846 -4.940 1.00 0.00 C ATOM 675 CD2 LEU A 47 40.964 3.343 -6.281 1.00 0.00 C ATOM 0 H LEU A 47 43.437 5.233 -9.268 1.00 0.00 H new ATOM 0 HA LEU A 47 40.603 4.412 -8.653 1.00 0.00 H new ATOM 0 HB2 LEU A 47 42.427 6.362 -7.162 1.00 0.00 H new ATOM 0 HB3 LEU A 47 40.754 6.026 -6.764 1.00 0.00 H new ATOM 0 HG LEU A 47 42.969 3.918 -6.822 1.00 0.00 H new ATOM 0 HD11 LEU A 47 42.777 3.989 -4.344 1.00 0.00 H new ATOM 0 HD12 LEU A 47 43.277 5.569 -4.993 1.00 0.00 H new ATOM 0 HD13 LEU A 47 41.594 5.312 -4.476 1.00 0.00 H new ATOM 0 HD21 LEU A 47 41.288 2.489 -5.686 1.00 0.00 H new ATOM 0 HD22 LEU A 47 40.087 3.796 -5.818 1.00 0.00 H new ATOM 0 HD23 LEU A 47 40.711 3.009 -7.288 1.00 0.00 H new ATOM 687 N LEU A 48 41.232 6.306 -10.759 1.00 0.00 N ATOM 688 CA LEU A 48 40.875 7.452 -11.656 1.00 0.00 C ATOM 689 C LEU A 48 39.644 7.084 -12.486 1.00 0.00 C ATOM 690 O LEU A 48 39.565 6.024 -13.080 1.00 0.00 O ATOM 691 CB LEU A 48 42.050 7.737 -12.593 1.00 0.00 C ATOM 692 CG LEU A 48 43.325 7.968 -11.776 1.00 0.00 C ATOM 693 CD1 LEU A 48 44.503 8.162 -12.734 1.00 0.00 C ATOM 694 CD2 LEU A 48 43.162 9.216 -10.894 1.00 0.00 C ATOM 0 H LEU A 48 41.660 5.510 -11.231 1.00 0.00 H new ATOM 0 HA LEU A 48 40.658 8.335 -11.056 1.00 0.00 H new ATOM 0 HB2 LEU A 48 42.192 6.900 -13.277 1.00 0.00 H new ATOM 0 HB3 LEU A 48 41.835 8.614 -13.203 1.00 0.00 H new ATOM 0 HG LEU A 48 43.510 7.106 -11.135 1.00 0.00 H new ATOM 0 HD11 LEU A 48 45.415 8.327 -12.160 1.00 0.00 H new ATOM 0 HD12 LEU A 48 44.619 7.272 -13.352 1.00 0.00 H new ATOM 0 HD13 LEU A 48 44.315 9.025 -13.372 1.00 0.00 H new ATOM 0 HD21 LEU A 48 44.072 9.374 -10.316 1.00 0.00 H new ATOM 0 HD22 LEU A 48 42.977 10.086 -11.525 1.00 0.00 H new ATOM 0 HD23 LEU A 48 42.321 9.074 -10.215 1.00 0.00 H new ATOM 706 N VAL A 49 38.680 7.957 -12.523 1.00 0.00 N ATOM 707 CA VAL A 49 37.439 7.685 -13.295 1.00 0.00 C ATOM 708 C VAL A 49 37.763 7.584 -14.789 1.00 0.00 C ATOM 709 O VAL A 49 37.268 6.720 -15.486 1.00 0.00 O ATOM 710 CB VAL A 49 36.450 8.825 -13.062 1.00 0.00 C ATOM 711 CG1 VAL A 49 35.192 8.589 -13.895 1.00 0.00 C ATOM 712 CG2 VAL A 49 36.080 8.876 -11.579 1.00 0.00 C ATOM 0 H VAL A 49 38.699 8.858 -12.046 1.00 0.00 H new ATOM 0 HA VAL A 49 37.004 6.742 -12.964 1.00 0.00 H new ATOM 0 HB VAL A 49 36.905 9.770 -13.358 1.00 0.00 H new ATOM 0 HG11 VAL A 49 34.487 9.403 -13.728 1.00 0.00 H new ATOM 0 HG12 VAL A 49 35.457 8.550 -14.952 1.00 0.00 H new ATOM 0 HG13 VAL A 49 34.733 7.645 -13.601 1.00 0.00 H new ATOM 0 HG21 VAL A 49 35.374 9.689 -11.408 1.00 0.00 H new ATOM 0 HG22 VAL A 49 35.624 7.931 -11.285 1.00 0.00 H new ATOM 0 HG23 VAL A 49 36.978 9.045 -10.985 1.00 0.00 H new ATOM 722 N ASP A 50 38.579 8.472 -15.284 1.00 0.00 N ATOM 723 CA ASP A 50 38.926 8.449 -16.733 1.00 0.00 C ATOM 724 C ASP A 50 39.623 7.134 -17.088 1.00 0.00 C ATOM 725 O ASP A 50 39.411 6.579 -18.150 1.00 0.00 O ATOM 726 CB ASP A 50 39.864 9.618 -17.046 1.00 0.00 C ATOM 727 CG ASP A 50 39.079 10.931 -16.993 1.00 0.00 C ATOM 728 OD1 ASP A 50 37.861 10.869 -16.990 1.00 0.00 O ATOM 729 OD2 ASP A 50 39.710 11.975 -16.956 1.00 0.00 O ATOM 0 H ASP A 50 39.023 9.216 -14.745 1.00 0.00 H new ATOM 0 HA ASP A 50 38.012 8.537 -17.320 1.00 0.00 H new ATOM 0 HB2 ASP A 50 40.684 9.643 -16.328 1.00 0.00 H new ATOM 0 HB3 ASP A 50 40.309 9.487 -18.033 1.00 0.00 H new ATOM 734 N GLU A 51 40.461 6.633 -16.222 1.00 0.00 N ATOM 735 CA GLU A 51 41.177 5.358 -16.528 1.00 0.00 C ATOM 736 C GLU A 51 40.321 4.175 -16.066 1.00 0.00 C ATOM 737 O GLU A 51 40.640 3.029 -16.312 1.00 0.00 O ATOM 738 CB GLU A 51 42.510 5.341 -15.774 1.00 0.00 C ATOM 739 CG GLU A 51 43.399 4.217 -16.299 1.00 0.00 C ATOM 740 CD GLU A 51 44.778 4.316 -15.648 1.00 0.00 C ATOM 741 OE1 GLU A 51 44.906 5.058 -14.690 1.00 0.00 O ATOM 742 OE2 GLU A 51 45.684 3.651 -16.123 1.00 0.00 O ATOM 0 H GLU A 51 40.682 7.049 -15.317 1.00 0.00 H new ATOM 0 HA GLU A 51 41.357 5.283 -17.600 1.00 0.00 H new ATOM 0 HB2 GLU A 51 43.015 6.299 -15.893 1.00 0.00 H new ATOM 0 HB3 GLU A 51 42.331 5.205 -14.707 1.00 0.00 H new ATOM 0 HG2 GLU A 51 42.949 3.249 -16.078 1.00 0.00 H new ATOM 0 HG3 GLU A 51 43.490 4.286 -17.383 1.00 0.00 H new ATOM 749 N ALA A 52 39.232 4.446 -15.396 1.00 0.00 N ATOM 750 CA ALA A 52 38.354 3.339 -14.915 1.00 0.00 C ATOM 751 C ALA A 52 37.862 2.520 -16.104 1.00 0.00 C ATOM 752 O ALA A 52 37.622 3.049 -17.172 1.00 0.00 O ATOM 753 CB ALA A 52 37.153 3.924 -14.173 1.00 0.00 C ATOM 0 H ALA A 52 38.913 5.386 -15.161 1.00 0.00 H new ATOM 0 HA ALA A 52 38.922 2.697 -14.242 1.00 0.00 H new ATOM 0 HB1 ALA A 52 36.513 3.115 -13.822 1.00 0.00 H new ATOM 0 HB2 ALA A 52 37.501 4.507 -13.320 1.00 0.00 H new ATOM 0 HB3 ALA A 52 36.588 4.568 -14.847 1.00 0.00 H new ATOM 759 N ARG A 53 37.714 1.229 -15.928 1.00 0.00 N ATOM 760 CA ARG A 53 37.242 0.354 -17.048 1.00 0.00 C ATOM 761 C ARG A 53 35.827 -0.139 -16.760 1.00 0.00 C ATOM 762 O ARG A 53 35.353 -0.102 -15.642 1.00 0.00 O ATOM 763 CB ARG A 53 38.186 -0.840 -17.192 1.00 0.00 C ATOM 764 CG ARG A 53 39.608 -0.349 -17.497 1.00 0.00 C ATOM 765 CD ARG A 53 39.719 0.100 -18.960 1.00 0.00 C ATOM 766 NE ARG A 53 41.140 0.418 -19.268 1.00 0.00 N ATOM 767 CZ ARG A 53 41.430 1.164 -20.299 1.00 0.00 C ATOM 768 NH1 ARG A 53 40.473 1.636 -21.049 1.00 0.00 N ATOM 769 NH2 ARG A 53 42.676 1.442 -20.576 1.00 0.00 N ATOM 0 H ARG A 53 37.901 0.741 -15.052 1.00 0.00 H new ATOM 0 HA ARG A 53 37.236 0.926 -17.976 1.00 0.00 H new ATOM 0 HB2 ARG A 53 38.184 -1.429 -16.275 1.00 0.00 H new ATOM 0 HB3 ARG A 53 37.839 -1.495 -17.991 1.00 0.00 H new ATOM 0 HG2 ARG A 53 39.863 0.479 -16.836 1.00 0.00 H new ATOM 0 HG3 ARG A 53 40.325 -1.146 -17.300 1.00 0.00 H new ATOM 0 HD2 ARG A 53 39.358 -0.687 -19.623 1.00 0.00 H new ATOM 0 HD3 ARG A 53 39.092 0.975 -19.133 1.00 0.00 H new ATOM 0 HE ARG A 53 41.885 0.054 -18.675 1.00 0.00 H new ATOM 0 HH11 ARG A 53 39.500 1.422 -20.829 1.00 0.00 H new ATOM 0 HH12 ARG A 53 40.697 2.219 -21.855 1.00 0.00 H new ATOM 0 HH21 ARG A 53 43.423 1.076 -19.986 1.00 0.00 H new ATOM 0 HH22 ARG A 53 42.901 2.025 -21.382 1.00 0.00 H new ATOM 783 N ARG A 54 35.144 -0.584 -17.779 1.00 0.00 N ATOM 784 CA ARG A 54 33.741 -1.068 -17.608 1.00 0.00 C ATOM 785 C ARG A 54 33.750 -2.578 -17.305 1.00 0.00 C ATOM 786 O ARG A 54 34.792 -3.203 -17.288 1.00 0.00 O ATOM 787 CB ARG A 54 32.932 -0.781 -18.901 1.00 0.00 C ATOM 788 CG ARG A 54 33.712 0.183 -19.806 1.00 0.00 C ATOM 789 CD ARG A 54 32.809 0.653 -20.944 1.00 0.00 C ATOM 790 NE ARG A 54 32.506 -0.497 -21.838 1.00 0.00 N ATOM 791 CZ ARG A 54 31.827 -0.306 -22.934 1.00 0.00 C ATOM 792 NH1 ARG A 54 31.413 0.892 -23.240 1.00 0.00 N ATOM 793 NH2 ARG A 54 31.562 -1.313 -23.721 1.00 0.00 N ATOM 0 H ARG A 54 35.500 -0.634 -18.733 1.00 0.00 H new ATOM 0 HA ARG A 54 33.271 -0.545 -16.775 1.00 0.00 H new ATOM 0 HB2 ARG A 54 32.736 -1.713 -19.432 1.00 0.00 H new ATOM 0 HB3 ARG A 54 31.964 -0.350 -18.646 1.00 0.00 H new ATOM 0 HG2 ARG A 54 34.063 1.038 -19.228 1.00 0.00 H new ATOM 0 HG3 ARG A 54 34.595 -0.313 -20.209 1.00 0.00 H new ATOM 0 HD2 ARG A 54 31.885 1.069 -20.542 1.00 0.00 H new ATOM 0 HD3 ARG A 54 33.298 1.447 -21.507 1.00 0.00 H new ATOM 0 HE ARG A 54 32.829 -1.433 -21.594 1.00 0.00 H new ATOM 0 HH11 ARG A 54 31.621 1.677 -22.622 1.00 0.00 H new ATOM 0 HH12 ARG A 54 30.881 1.044 -24.097 1.00 0.00 H new ATOM 0 HH21 ARG A 54 31.886 -2.249 -23.478 1.00 0.00 H new ATOM 0 HH22 ARG A 54 31.031 -1.164 -24.579 1.00 0.00 H new ATOM 807 N PRO A 55 32.595 -3.156 -17.068 1.00 0.00 N ATOM 808 CA PRO A 55 32.474 -4.617 -16.760 1.00 0.00 C ATOM 809 C PRO A 55 33.012 -5.496 -17.899 1.00 0.00 C ATOM 810 O PRO A 55 32.885 -5.171 -19.063 1.00 0.00 O ATOM 811 CB PRO A 55 30.958 -4.836 -16.571 1.00 0.00 C ATOM 812 CG PRO A 55 30.390 -3.476 -16.312 1.00 0.00 C ATOM 813 CD PRO A 55 31.279 -2.495 -17.068 1.00 0.00 C ATOM 0 HA PRO A 55 33.060 -4.895 -15.884 1.00 0.00 H new ATOM 0 HB2 PRO A 55 30.512 -5.286 -17.458 1.00 0.00 H new ATOM 0 HB3 PRO A 55 30.759 -5.510 -15.738 1.00 0.00 H new ATOM 0 HG2 PRO A 55 29.358 -3.412 -16.657 1.00 0.00 H new ATOM 0 HG3 PRO A 55 30.383 -3.253 -15.245 1.00 0.00 H new ATOM 0 HD2 PRO A 55 30.916 -2.323 -18.081 1.00 0.00 H new ATOM 0 HD3 PRO A 55 31.317 -1.524 -16.574 1.00 0.00 H new