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 -64:sc= -4.98! USER MOD Set 1.2: A 16 CYS SG : rot 120:sc= -0.049 USER MOD Set 1.3: A 29 CYS SG : rot -93:sc= -1.52 USER MOD Set 1.4: A 34 CYS SG : rot -97:sc= -2.49 USER MOD Set 1.5: A 38 TYR OH : rot 7:sc= 0.0203 USER MOD Single : A 17 HIS : no HD1:sc= -2.1! X(o=-2.1!,f=-2.5) USER MOD Single : A 30 THR OG1 : rot -60:sc= -0.231 USER MOD Single : A 32 GLN : amide:sc= -0.211 K(o=-0.21,f=-0.99) USER MOD ----------------------------------------------------------------- ATOM 176 N ALA A 12 36.269 1.580 0.013 1.00 0.00 N ATOM 177 CA ALA A 12 35.187 2.427 -0.561 1.00 0.00 C ATOM 178 C ALA A 12 35.678 3.067 -1.855 1.00 0.00 C ATOM 179 O ALA A 12 36.819 3.469 -1.973 1.00 0.00 O ATOM 180 CB ALA A 12 34.811 3.526 0.434 1.00 0.00 C ATOM 0 HA ALA A 12 34.314 1.807 -0.765 1.00 0.00 H new ATOM 0 HB1 ALA A 12 34.019 4.144 0.011 1.00 0.00 H new ATOM 0 HB2 ALA A 12 34.461 3.073 1.362 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.684 4.145 0.639 1.00 0.00 H new ATOM 186 N CYS A 13 34.823 3.157 -2.832 1.00 0.00 N ATOM 187 CA CYS A 13 35.227 3.765 -4.131 1.00 0.00 C ATOM 188 C CYS A 13 35.074 5.294 -4.061 1.00 0.00 C ATOM 189 O CYS A 13 34.335 5.811 -3.246 1.00 0.00 O ATOM 190 CB CYS A 13 34.333 3.192 -5.252 1.00 0.00 C ATOM 191 SG CYS A 13 32.823 2.487 -4.537 1.00 0.00 S ATOM 0 H CYS A 13 33.856 2.834 -2.788 1.00 0.00 H new ATOM 0 HA CYS A 13 36.270 3.529 -4.341 1.00 0.00 H new ATOM 0 HB2 CYS A 13 34.077 3.978 -5.962 1.00 0.00 H new ATOM 0 HB3 CYS A 13 34.876 2.426 -5.806 1.00 0.00 H new ATOM 0 HG CYS A 13 33.133 1.483 -3.771 1.00 0.00 H new ATOM 196 N PRO A 14 35.761 6.006 -4.924 1.00 0.00 N ATOM 197 CA PRO A 14 35.693 7.495 -4.979 1.00 0.00 C ATOM 198 C PRO A 14 34.345 7.989 -5.515 1.00 0.00 C ATOM 199 O PRO A 14 33.473 8.381 -4.766 1.00 0.00 O ATOM 200 CB PRO A 14 36.833 7.879 -5.941 1.00 0.00 C ATOM 201 CG PRO A 14 37.034 6.675 -6.808 1.00 0.00 C ATOM 202 CD PRO A 14 36.683 5.464 -5.941 1.00 0.00 C ATOM 0 HA PRO A 14 35.792 7.945 -3.991 1.00 0.00 H new ATOM 0 HB2 PRO A 14 36.569 8.753 -6.536 1.00 0.00 H new ATOM 0 HB3 PRO A 14 37.743 8.128 -5.395 1.00 0.00 H new ATOM 0 HG2 PRO A 14 36.397 6.720 -7.691 1.00 0.00 H new ATOM 0 HG3 PRO A 14 38.064 6.616 -7.161 1.00 0.00 H new ATOM 0 HD2 PRO A 14 36.211 4.677 -6.528 1.00 0.00 H new ATOM 0 HD3 PRO A 14 37.572 5.030 -5.483 1.00 0.00 H new ATOM 210 N ALA A 15 34.177 7.972 -6.810 1.00 0.00 N ATOM 211 CA ALA A 15 32.900 8.442 -7.413 1.00 0.00 C ATOM 212 C ALA A 15 31.732 7.639 -6.848 1.00 0.00 C ATOM 213 O ALA A 15 30.733 8.192 -6.439 1.00 0.00 O ATOM 214 CB ALA A 15 32.959 8.240 -8.927 1.00 0.00 C ATOM 0 H ALA A 15 34.876 7.650 -7.479 1.00 0.00 H new ATOM 0 HA ALA A 15 32.758 9.497 -7.180 1.00 0.00 H new ATOM 0 HB1 ALA A 15 32.027 8.582 -9.376 1.00 0.00 H new ATOM 0 HB2 ALA A 15 33.791 8.812 -9.338 1.00 0.00 H new ATOM 0 HB3 ALA A 15 33.101 7.182 -9.148 1.00 0.00 H new ATOM 220 N CYS A 16 31.847 6.334 -6.825 1.00 0.00 N ATOM 221 CA CYS A 16 30.739 5.485 -6.290 1.00 0.00 C ATOM 222 C CYS A 16 31.066 5.074 -4.853 1.00 0.00 C ATOM 223 O CYS A 16 32.204 5.116 -4.427 1.00 0.00 O ATOM 224 CB CYS A 16 30.581 4.237 -7.175 1.00 0.00 C ATOM 225 SG CYS A 16 32.185 3.776 -7.883 1.00 0.00 S ATOM 0 H CYS A 16 32.663 5.819 -7.155 1.00 0.00 H new ATOM 0 HA CYS A 16 29.805 6.046 -6.297 1.00 0.00 H new ATOM 0 HB2 CYS A 16 30.183 3.411 -6.586 1.00 0.00 H new ATOM 0 HB3 CYS A 16 29.865 4.434 -7.973 1.00 0.00 H new ATOM 0 HG CYS A 16 32.500 2.575 -7.499 1.00 0.00 H new ATOM 230 N HIS A 17 30.067 4.686 -4.101 1.00 0.00 N ATOM 231 CA HIS A 17 30.287 4.272 -2.679 1.00 0.00 C ATOM 232 C HIS A 17 30.110 2.759 -2.544 1.00 0.00 C ATOM 233 O HIS A 17 29.020 2.239 -2.682 1.00 0.00 O ATOM 234 CB HIS A 17 29.257 4.975 -1.790 1.00 0.00 C ATOM 235 CG HIS A 17 27.865 4.607 -2.233 1.00 0.00 C ATOM 236 ND1 HIS A 17 27.207 5.289 -3.246 1.00 0.00 N ATOM 237 CD2 HIS A 17 26.988 3.641 -1.800 1.00 0.00 C ATOM 238 CE1 HIS A 17 25.989 4.732 -3.388 1.00 0.00 C ATOM 239 NE2 HIS A 17 25.808 3.726 -2.531 1.00 0.00 N ATOM 0 H HIS A 17 29.097 4.638 -4.414 1.00 0.00 H new ATOM 0 HA HIS A 17 31.297 4.546 -2.375 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.405 4.688 -0.749 1.00 0.00 H new ATOM 0 HB3 HIS A 17 29.392 6.055 -1.845 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.185 2.927 -1.014 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.251 5.059 -4.106 1.00 0.00 H new ATOM 0 HE2 HIS A 17 24.978 3.141 -2.432 1.00 0.00 H new ATOM 247 N ALA A 18 31.173 2.051 -2.267 1.00 0.00 N ATOM 248 CA ALA A 18 31.079 0.571 -2.108 1.00 0.00 C ATOM 249 C ALA A 18 32.493 -0.027 -2.170 1.00 0.00 C ATOM 250 O ALA A 18 33.395 0.567 -2.731 1.00 0.00 O ATOM 251 CB ALA A 18 30.208 -0.017 -3.236 1.00 0.00 C ATOM 0 H ALA A 18 32.109 2.438 -2.143 1.00 0.00 H new ATOM 0 HA ALA A 18 30.622 0.329 -1.148 1.00 0.00 H new ATOM 0 HB1 ALA A 18 30.141 -1.098 -3.118 1.00 0.00 H new ATOM 0 HB2 ALA A 18 29.209 0.416 -3.188 1.00 0.00 H new ATOM 0 HB3 ALA A 18 30.658 0.215 -4.201 1.00 0.00 H new ATOM 257 N PRO A 19 32.677 -1.196 -1.603 1.00 0.00 N ATOM 258 CA PRO A 19 33.994 -1.893 -1.605 1.00 0.00 C ATOM 259 C PRO A 19 34.362 -2.421 -2.997 1.00 0.00 C ATOM 260 O PRO A 19 33.527 -2.525 -3.886 1.00 0.00 O ATOM 261 CB PRO A 19 33.807 -3.043 -0.604 1.00 0.00 C ATOM 262 CG PRO A 19 32.336 -3.323 -0.606 1.00 0.00 C ATOM 263 CD PRO A 19 31.648 -1.985 -0.894 1.00 0.00 C ATOM 0 HA PRO A 19 34.812 -1.225 -1.333 1.00 0.00 H new ATOM 0 HB2 PRO A 19 34.377 -3.923 -0.903 1.00 0.00 H new ATOM 0 HB3 PRO A 19 34.154 -2.761 0.390 1.00 0.00 H new ATOM 0 HG2 PRO A 19 32.081 -4.063 -1.365 1.00 0.00 H new ATOM 0 HG3 PRO A 19 32.015 -3.727 0.354 1.00 0.00 H new ATOM 0 HD2 PRO A 19 30.756 -2.119 -1.506 1.00 0.00 H new ATOM 0 HD3 PRO A 19 31.332 -1.493 0.026 1.00 0.00 H new ATOM 271 N LEU A 20 35.618 -2.743 -3.192 1.00 0.00 N ATOM 272 CA LEU A 20 36.080 -3.260 -4.515 1.00 0.00 C ATOM 273 C LEU A 20 36.718 -4.630 -4.325 1.00 0.00 C ATOM 274 O LEU A 20 37.319 -4.911 -3.307 1.00 0.00 O ATOM 275 CB LEU A 20 37.115 -2.297 -5.106 1.00 0.00 C ATOM 276 CG LEU A 20 36.554 -0.852 -5.101 1.00 0.00 C ATOM 277 CD1 LEU A 20 37.070 -0.093 -3.875 1.00 0.00 C ATOM 278 CD2 LEU A 20 36.997 -0.113 -6.367 1.00 0.00 C ATOM 0 H LEU A 20 36.348 -2.668 -2.484 1.00 0.00 H new ATOM 0 HA LEU A 20 35.230 -3.341 -5.192 1.00 0.00 H new ATOM 0 HB2 LEU A 20 38.037 -2.340 -4.527 1.00 0.00 H new ATOM 0 HB3 LEU A 20 37.364 -2.596 -6.124 1.00 0.00 H new ATOM 0 HG LEU A 20 35.466 -0.903 -5.069 1.00 0.00 H new ATOM 0 HD11 LEU A 20 36.671 0.921 -3.880 1.00 0.00 H new ATOM 0 HD12 LEU A 20 36.748 -0.605 -2.968 1.00 0.00 H new ATOM 0 HD13 LEU A 20 38.159 -0.054 -3.903 1.00 0.00 H new ATOM 0 HD21 LEU A 20 36.598 0.901 -6.355 1.00 0.00 H new ATOM 0 HD22 LEU A 20 38.086 -0.074 -6.404 1.00 0.00 H new ATOM 0 HD23 LEU A 20 36.623 -0.639 -7.245 1.00 0.00 H new ATOM 290 N GLU A 21 36.593 -5.485 -5.304 1.00 0.00 N ATOM 291 CA GLU A 21 37.191 -6.852 -5.200 1.00 0.00 C ATOM 292 C GLU A 21 38.434 -6.920 -6.082 1.00 0.00 C ATOM 293 O GLU A 21 38.398 -6.597 -7.256 1.00 0.00 O ATOM 294 CB GLU A 21 36.167 -7.884 -5.668 1.00 0.00 C ATOM 295 CG GLU A 21 35.025 -7.950 -4.655 1.00 0.00 C ATOM 296 CD GLU A 21 33.955 -8.920 -5.153 1.00 0.00 C ATOM 297 OE1 GLU A 21 34.171 -9.527 -6.189 1.00 0.00 O ATOM 298 OE2 GLU A 21 32.940 -9.045 -4.489 1.00 0.00 O ATOM 0 H GLU A 21 36.100 -5.296 -6.177 1.00 0.00 H new ATOM 0 HA GLU A 21 37.468 -7.062 -4.167 1.00 0.00 H new ATOM 0 HB2 GLU A 21 35.782 -7.613 -6.651 1.00 0.00 H new ATOM 0 HB3 GLU A 21 36.638 -8.862 -5.768 1.00 0.00 H new ATOM 0 HG2 GLU A 21 35.403 -8.276 -3.686 1.00 0.00 H new ATOM 0 HG3 GLU A 21 34.594 -6.959 -4.512 1.00 0.00 H new ATOM 305 N GLU A 22 39.537 -7.328 -5.509 1.00 0.00 N ATOM 306 CA GLU A 22 40.814 -7.420 -6.276 1.00 0.00 C ATOM 307 C GLU A 22 40.920 -8.789 -6.944 1.00 0.00 C ATOM 308 O GLU A 22 40.876 -9.814 -6.291 1.00 0.00 O ATOM 309 CB GLU A 22 42.001 -7.213 -5.321 1.00 0.00 C ATOM 310 CG GLU A 22 41.727 -7.911 -3.984 1.00 0.00 C ATOM 311 CD GLU A 22 42.991 -7.881 -3.125 1.00 0.00 C ATOM 312 OE1 GLU A 22 44.069 -7.934 -3.693 1.00 0.00 O ATOM 313 OE2 GLU A 22 42.859 -7.803 -1.915 1.00 0.00 O ATOM 0 H GLU A 22 39.607 -7.605 -4.530 1.00 0.00 H new ATOM 0 HA GLU A 22 40.830 -6.648 -7.045 1.00 0.00 H new ATOM 0 HB2 GLU A 22 42.912 -7.611 -5.768 1.00 0.00 H new ATOM 0 HB3 GLU A 22 42.165 -6.148 -5.158 1.00 0.00 H new ATOM 0 HG2 GLU A 22 40.909 -7.414 -3.463 1.00 0.00 H new ATOM 0 HG3 GLU A 22 41.416 -8.941 -4.156 1.00 0.00 H new ATOM 320 N ARG A 23 41.067 -8.818 -8.242 1.00 0.00 N ATOM 321 CA ARG A 23 41.185 -10.130 -8.941 1.00 0.00 C ATOM 322 C ARG A 23 41.523 -9.902 -10.416 1.00 0.00 C ATOM 323 O ARG A 23 41.335 -8.825 -10.949 1.00 0.00 O ATOM 324 CB ARG A 23 39.871 -10.906 -8.824 1.00 0.00 C ATOM 325 CG ARG A 23 38.685 -9.948 -8.982 1.00 0.00 C ATOM 326 CD ARG A 23 37.391 -10.759 -9.162 1.00 0.00 C ATOM 327 NE ARG A 23 37.516 -12.074 -8.469 1.00 0.00 N ATOM 328 CZ ARG A 23 37.347 -12.152 -7.177 1.00 0.00 C ATOM 329 NH1 ARG A 23 37.070 -11.079 -6.489 1.00 0.00 N ATOM 330 NH2 ARG A 23 37.454 -13.305 -6.573 1.00 0.00 N ATOM 0 H ARG A 23 41.110 -7.996 -8.844 1.00 0.00 H new ATOM 0 HA ARG A 23 41.982 -10.710 -8.476 1.00 0.00 H new ATOM 0 HB2 ARG A 23 39.827 -11.682 -9.588 1.00 0.00 H new ATOM 0 HB3 ARG A 23 39.819 -11.407 -7.857 1.00 0.00 H new ATOM 0 HG2 ARG A 23 38.605 -9.304 -8.106 1.00 0.00 H new ATOM 0 HG3 ARG A 23 38.842 -9.297 -9.842 1.00 0.00 H new ATOM 0 HD2 ARG A 23 36.544 -10.204 -8.758 1.00 0.00 H new ATOM 0 HD3 ARG A 23 37.193 -10.914 -10.223 1.00 0.00 H new ATOM 0 HE ARG A 23 37.734 -12.914 -9.006 1.00 0.00 H new ATOM 0 HH11 ARG A 23 36.985 -10.179 -6.961 1.00 0.00 H new ATOM 0 HH12 ARG A 23 36.938 -11.140 -5.479 1.00 0.00 H new ATOM 0 HH21 ARG A 23 37.670 -14.144 -7.111 1.00 0.00 H new ATOM 0 HH22 ARG A 23 37.322 -13.366 -5.563 1.00 0.00 H new ATOM 344 N ASP A 24 42.024 -10.914 -11.073 1.00 0.00 N ATOM 345 CA ASP A 24 42.379 -10.775 -12.510 1.00 0.00 C ATOM 346 C ASP A 24 43.298 -9.565 -12.694 1.00 0.00 C ATOM 347 O ASP A 24 43.282 -8.915 -13.720 1.00 0.00 O ATOM 348 CB ASP A 24 41.105 -10.593 -13.335 1.00 0.00 C ATOM 349 CG ASP A 24 40.330 -11.913 -13.370 1.00 0.00 C ATOM 350 OD1 ASP A 24 40.908 -12.927 -13.011 1.00 0.00 O ATOM 351 OD2 ASP A 24 39.173 -11.887 -13.754 1.00 0.00 O ATOM 0 H ASP A 24 42.202 -11.834 -10.671 1.00 0.00 H new ATOM 0 HA ASP A 24 42.898 -11.672 -12.847 1.00 0.00 H new ATOM 0 HB2 ASP A 24 40.487 -9.807 -12.901 1.00 0.00 H new ATOM 0 HB3 ASP A 24 41.356 -10.279 -14.348 1.00 0.00 H new ATOM 356 N ALA A 25 44.101 -9.269 -11.706 1.00 0.00 N ATOM 357 CA ALA A 25 45.038 -8.110 -11.808 1.00 0.00 C ATOM 358 C ALA A 25 44.253 -6.801 -11.912 1.00 0.00 C ATOM 359 O ALA A 25 44.753 -5.806 -12.398 1.00 0.00 O ATOM 360 CB ALA A 25 45.932 -8.279 -13.038 1.00 0.00 C ATOM 0 H ALA A 25 44.149 -9.784 -10.827 1.00 0.00 H new ATOM 0 HA ALA A 25 45.658 -8.076 -10.912 1.00 0.00 H new ATOM 0 HB1 ALA A 25 46.615 -7.432 -13.111 1.00 0.00 H new ATOM 0 HB2 ALA A 25 46.506 -9.201 -12.947 1.00 0.00 H new ATOM 0 HB3 ALA A 25 45.313 -8.324 -13.934 1.00 0.00 H new ATOM 366 N GLU A 26 43.026 -6.790 -11.458 1.00 0.00 N ATOM 367 CA GLU A 26 42.210 -5.543 -11.525 1.00 0.00 C ATOM 368 C GLU A 26 41.257 -5.493 -10.335 1.00 0.00 C ATOM 369 O GLU A 26 40.953 -6.506 -9.720 1.00 0.00 O ATOM 370 CB GLU A 26 41.402 -5.528 -12.822 1.00 0.00 C ATOM 371 CG GLU A 26 40.690 -6.868 -13.002 1.00 0.00 C ATOM 372 CD GLU A 26 39.878 -6.833 -14.296 1.00 0.00 C ATOM 373 OE1 GLU A 26 39.394 -5.766 -14.639 1.00 0.00 O ATOM 374 OE2 GLU A 26 39.753 -7.871 -14.923 1.00 0.00 O ATOM 0 H GLU A 26 42.554 -7.593 -11.043 1.00 0.00 H new ATOM 0 HA GLU A 26 42.872 -4.677 -11.499 1.00 0.00 H new ATOM 0 HB2 GLU A 26 40.673 -4.718 -12.798 1.00 0.00 H new ATOM 0 HB3 GLU A 26 42.061 -5.339 -13.670 1.00 0.00 H new ATOM 0 HG2 GLU A 26 41.418 -7.679 -13.037 1.00 0.00 H new ATOM 0 HG3 GLU A 26 40.035 -7.063 -12.153 1.00 0.00 H new ATOM 381 N LEU A 27 40.776 -4.315 -10.006 1.00 0.00 N ATOM 382 CA LEU A 27 39.828 -4.173 -8.861 1.00 0.00 C ATOM 383 C LEU A 27 38.433 -3.910 -9.416 1.00 0.00 C ATOM 384 O LEU A 27 38.220 -2.995 -10.191 1.00 0.00 O ATOM 385 CB LEU A 27 40.256 -3.005 -7.956 1.00 0.00 C ATOM 386 CG LEU A 27 41.430 -3.433 -7.058 1.00 0.00 C ATOM 387 CD1 LEU A 27 42.724 -3.506 -7.876 1.00 0.00 C ATOM 388 CD2 LEU A 27 41.607 -2.416 -5.930 1.00 0.00 C ATOM 0 H LEU A 27 41.003 -3.444 -10.486 1.00 0.00 H new ATOM 0 HA LEU A 27 39.830 -5.088 -8.268 1.00 0.00 H new ATOM 0 HB2 LEU A 27 40.548 -2.150 -8.566 1.00 0.00 H new ATOM 0 HB3 LEU A 27 39.415 -2.685 -7.340 1.00 0.00 H new ATOM 0 HG LEU A 27 41.214 -4.417 -6.641 1.00 0.00 H new ATOM 0 HD11 LEU A 27 43.547 -3.810 -7.229 1.00 0.00 H new ATOM 0 HD12 LEU A 27 42.606 -4.233 -8.679 1.00 0.00 H new ATOM 0 HD13 LEU A 27 42.941 -2.527 -8.303 1.00 0.00 H new ATOM 0 HD21 LEU A 27 42.439 -2.719 -5.294 1.00 0.00 H new ATOM 0 HD22 LEU A 27 41.814 -1.434 -6.355 1.00 0.00 H new ATOM 0 HD23 LEU A 27 40.694 -2.369 -5.336 1.00 0.00 H new ATOM 400 N ILE A 28 37.479 -4.719 -9.024 1.00 0.00 N ATOM 401 CA ILE A 28 36.080 -4.550 -9.522 1.00 0.00 C ATOM 402 C ILE A 28 35.242 -3.870 -8.451 1.00 0.00 C ATOM 403 O ILE A 28 35.233 -4.279 -7.305 1.00 0.00 O ATOM 404 CB ILE A 28 35.491 -5.919 -9.850 1.00 0.00 C ATOM 405 CG1 ILE A 28 36.325 -6.558 -10.963 1.00 0.00 C ATOM 406 CG2 ILE A 28 34.041 -5.760 -10.310 1.00 0.00 C ATOM 407 CD1 ILE A 28 35.913 -8.018 -11.149 1.00 0.00 C ATOM 0 H ILE A 28 37.612 -5.495 -8.375 1.00 0.00 H new ATOM 0 HA ILE A 28 36.081 -3.934 -10.422 1.00 0.00 H new ATOM 0 HB ILE A 28 35.510 -6.555 -8.965 1.00 0.00 H new ATOM 0 HG12 ILE A 28 36.185 -6.010 -11.895 1.00 0.00 H new ATOM 0 HG13 ILE A 28 37.385 -6.499 -10.715 1.00 0.00 H new ATOM 0 HG21 ILE A 28 33.624 -6.740 -10.543 1.00 0.00 H new ATOM 0 HG22 ILE A 28 33.456 -5.296 -9.516 1.00 0.00 H new ATOM 0 HG23 ILE A 28 34.008 -5.131 -11.199 1.00 0.00 H new ATOM 0 HD11 ILE A 28 36.511 -8.466 -11.943 1.00 0.00 H new ATOM 0 HD12 ILE A 28 36.076 -8.563 -10.219 1.00 0.00 H new ATOM 0 HD13 ILE A 28 34.858 -8.067 -11.418 1.00 0.00 H new ATOM 419 N CYS A 29 34.552 -2.822 -8.815 1.00 0.00 N ATOM 420 CA CYS A 29 33.722 -2.085 -7.822 1.00 0.00 C ATOM 421 C CYS A 29 32.480 -2.914 -7.475 1.00 0.00 C ATOM 422 O CYS A 29 31.776 -3.383 -8.347 1.00 0.00 O ATOM 423 CB CYS A 29 33.322 -0.728 -8.437 1.00 0.00 C ATOM 424 SG CYS A 29 33.998 0.626 -7.451 1.00 0.00 S ATOM 0 H CYS A 29 34.528 -2.444 -9.762 1.00 0.00 H new ATOM 0 HA CYS A 29 34.283 -1.914 -6.903 1.00 0.00 H new ATOM 0 HB2 CYS A 29 33.690 -0.662 -9.461 1.00 0.00 H new ATOM 0 HB3 CYS A 29 32.236 -0.647 -8.483 1.00 0.00 H new ATOM 0 HG CYS A 29 33.120 1.001 -6.569 1.00 0.00 H new ATOM 429 N THR A 30 32.214 -3.104 -6.207 1.00 0.00 N ATOM 430 CA THR A 30 31.031 -3.906 -5.797 1.00 0.00 C ATOM 431 C THR A 30 29.783 -3.028 -5.772 1.00 0.00 C ATOM 432 O THR A 30 29.850 -1.821 -5.890 1.00 0.00 O ATOM 433 CB THR A 30 31.268 -4.466 -4.396 1.00 0.00 C ATOM 434 OG1 THR A 30 31.362 -3.386 -3.477 1.00 0.00 O ATOM 435 CG2 THR A 30 32.567 -5.271 -4.377 1.00 0.00 C ATOM 0 H THR A 30 32.771 -2.734 -5.437 1.00 0.00 H new ATOM 0 HA THR A 30 30.887 -4.717 -6.511 1.00 0.00 H new ATOM 0 HB THR A 30 30.441 -5.118 -4.115 1.00 0.00 H new ATOM 0 HG1 THR A 30 32.109 -2.805 -3.731 1.00 0.00 H new ATOM 0 HG21 THR A 30 32.734 -5.669 -3.376 1.00 0.00 H new ATOM 0 HG22 THR A 30 32.495 -6.094 -5.088 1.00 0.00 H new ATOM 0 HG23 THR A 30 33.400 -4.624 -4.653 1.00 0.00 H new ATOM 443 N GLY A 31 28.645 -3.639 -5.608 1.00 0.00 N ATOM 444 CA GLY A 31 27.358 -2.874 -5.553 1.00 0.00 C ATOM 445 C GLY A 31 26.610 -3.005 -6.882 1.00 0.00 C ATOM 446 O GLY A 31 27.203 -3.075 -7.940 1.00 0.00 O ATOM 0 H GLY A 31 28.545 -4.649 -5.508 1.00 0.00 H new ATOM 0 HA2 GLY A 31 26.738 -3.249 -4.739 1.00 0.00 H new ATOM 0 HA3 GLY A 31 27.559 -1.824 -5.342 1.00 0.00 H new ATOM 450 N GLN A 32 25.305 -3.034 -6.825 1.00 0.00 N ATOM 451 CA GLN A 32 24.497 -3.158 -8.069 1.00 0.00 C ATOM 452 C GLN A 32 24.629 -1.882 -8.898 1.00 0.00 C ATOM 453 O GLN A 32 24.969 -1.918 -10.064 1.00 0.00 O ATOM 454 CB GLN A 32 23.026 -3.362 -7.687 1.00 0.00 C ATOM 455 CG GLN A 32 22.200 -3.668 -8.938 1.00 0.00 C ATOM 456 CD GLN A 32 22.598 -5.039 -9.490 1.00 0.00 C ATOM 457 OE1 GLN A 32 22.833 -5.964 -8.737 1.00 0.00 O ATOM 458 NE2 GLN A 32 22.680 -5.211 -10.781 1.00 0.00 N ATOM 0 H GLN A 32 24.762 -2.977 -5.963 1.00 0.00 H new ATOM 0 HA GLN A 32 24.853 -4.006 -8.654 1.00 0.00 H new ATOM 0 HB2 GLN A 32 22.937 -4.181 -6.973 1.00 0.00 H new ATOM 0 HB3 GLN A 32 22.641 -2.468 -7.197 1.00 0.00 H new ATOM 0 HG2 GLN A 32 21.137 -3.656 -8.697 1.00 0.00 H new ATOM 0 HG3 GLN A 32 22.364 -2.899 -9.692 1.00 0.00 H new ATOM 0 HE21 GLN A 32 22.483 -4.435 -11.412 1.00 0.00 H new ATOM 0 HE22 GLN A 32 22.941 -6.122 -11.159 1.00 0.00 H new ATOM 467 N ASP A 33 24.358 -0.750 -8.301 1.00 0.00 N ATOM 468 CA ASP A 33 24.456 0.538 -9.046 1.00 0.00 C ATOM 469 C ASP A 33 25.904 1.015 -9.060 1.00 0.00 C ATOM 470 O ASP A 33 26.238 1.991 -9.702 1.00 0.00 O ATOM 471 CB ASP A 33 23.579 1.588 -8.365 1.00 0.00 C ATOM 472 CG ASP A 33 22.107 1.218 -8.546 1.00 0.00 C ATOM 473 OD1 ASP A 33 21.825 0.371 -9.379 1.00 0.00 O ATOM 474 OD2 ASP A 33 21.283 1.788 -7.849 1.00 0.00 O ATOM 0 H ASP A 33 24.072 -0.663 -7.326 1.00 0.00 H new ATOM 0 HA ASP A 33 24.116 0.389 -10.071 1.00 0.00 H new ATOM 0 HB2 ASP A 33 23.822 1.648 -7.304 1.00 0.00 H new ATOM 0 HB3 ASP A 33 23.773 2.572 -8.792 1.00 0.00 H new ATOM 479 N CYS A 34 26.767 0.326 -8.360 1.00 0.00 N ATOM 480 CA CYS A 34 28.211 0.712 -8.323 1.00 0.00 C ATOM 481 C CYS A 34 29.035 -0.420 -8.933 1.00 0.00 C ATOM 482 O CYS A 34 29.512 -1.297 -8.240 1.00 0.00 O ATOM 483 CB CYS A 34 28.640 0.943 -6.869 1.00 0.00 C ATOM 484 SG CYS A 34 30.437 0.782 -6.719 1.00 0.00 S ATOM 0 H CYS A 34 26.531 -0.497 -7.806 1.00 0.00 H new ATOM 0 HA CYS A 34 28.369 1.630 -8.890 1.00 0.00 H new ATOM 0 HB2 CYS A 34 28.327 1.935 -6.542 1.00 0.00 H new ATOM 0 HB3 CYS A 34 28.147 0.222 -6.217 1.00 0.00 H new ATOM 0 HG CYS A 34 30.733 -0.415 -6.307 1.00 0.00 H new ATOM 489 N GLY A 35 29.210 -0.400 -10.227 1.00 0.00 N ATOM 490 CA GLY A 35 30.013 -1.461 -10.911 1.00 0.00 C ATOM 491 C GLY A 35 31.329 -0.849 -11.394 1.00 0.00 C ATOM 492 O GLY A 35 31.921 -0.038 -10.717 1.00 0.00 O ATOM 0 H GLY A 35 28.828 0.313 -10.848 1.00 0.00 H new ATOM 0 HA2 GLY A 35 30.209 -2.286 -10.226 1.00 0.00 H new ATOM 0 HA3 GLY A 35 29.456 -1.872 -11.753 1.00 0.00 H new ATOM 496 N LEU A 36 31.770 -1.244 -12.561 1.00 0.00 N ATOM 497 CA LEU A 36 33.045 -0.721 -13.153 1.00 0.00 C ATOM 498 C LEU A 36 34.241 -1.342 -12.434 1.00 0.00 C ATOM 499 O LEU A 36 34.132 -1.866 -11.337 1.00 0.00 O ATOM 500 CB LEU A 36 33.126 0.814 -13.051 1.00 0.00 C ATOM 501 CG LEU A 36 31.853 1.442 -13.636 1.00 0.00 C ATOM 502 CD1 LEU A 36 31.895 2.962 -13.439 1.00 0.00 C ATOM 503 CD2 LEU A 36 31.762 1.123 -15.135 1.00 0.00 C ATOM 0 H LEU A 36 31.288 -1.926 -13.146 1.00 0.00 H new ATOM 0 HA LEU A 36 33.061 -0.994 -14.208 1.00 0.00 H new ATOM 0 HB2 LEU A 36 33.244 1.113 -12.009 1.00 0.00 H new ATOM 0 HB3 LEU A 36 34.002 1.178 -13.588 1.00 0.00 H new ATOM 0 HG LEU A 36 30.981 1.033 -13.126 1.00 0.00 H new ATOM 0 HD11 LEU A 36 30.991 3.408 -13.854 1.00 0.00 H new ATOM 0 HD12 LEU A 36 31.956 3.189 -12.375 1.00 0.00 H new ATOM 0 HD13 LEU A 36 32.768 3.371 -13.948 1.00 0.00 H new ATOM 0 HD21 LEU A 36 30.858 1.570 -15.548 1.00 0.00 H new ATOM 0 HD22 LEU A 36 32.634 1.530 -15.647 1.00 0.00 H new ATOM 0 HD23 LEU A 36 31.730 0.043 -15.276 1.00 0.00 H new ATOM 515 N ALA A 37 35.388 -1.305 -13.059 1.00 0.00 N ATOM 516 CA ALA A 37 36.602 -1.898 -12.427 1.00 0.00 C ATOM 517 C ALA A 37 37.833 -1.093 -12.832 1.00 0.00 C ATOM 518 O ALA A 37 37.884 -0.502 -13.900 1.00 0.00 O ATOM 519 CB ALA A 37 36.761 -3.347 -12.887 1.00 0.00 C ATOM 0 H ALA A 37 35.536 -0.890 -13.979 1.00 0.00 H new ATOM 0 HA ALA A 37 36.496 -1.873 -11.342 1.00 0.00 H new ATOM 0 HB1 ALA A 37 37.648 -3.780 -12.425 1.00 0.00 H new ATOM 0 HB2 ALA A 37 35.882 -3.921 -12.593 1.00 0.00 H new ATOM 0 HB3 ALA A 37 36.866 -3.375 -13.972 1.00 0.00 H new ATOM 525 N TYR A 38 38.825 -1.065 -11.979 1.00 0.00 N ATOM 526 CA TYR A 38 40.078 -0.303 -12.281 1.00 0.00 C ATOM 527 C TYR A 38 41.252 -1.294 -12.392 1.00 0.00 C ATOM 528 O TYR A 38 41.396 -2.170 -11.557 1.00 0.00 O ATOM 529 CB TYR A 38 40.350 0.689 -11.145 1.00 0.00 C ATOM 530 CG TYR A 38 39.056 1.361 -10.751 1.00 0.00 C ATOM 531 CD1 TYR A 38 38.107 0.655 -10.006 1.00 0.00 C ATOM 532 CD2 TYR A 38 38.803 2.685 -11.133 1.00 0.00 C ATOM 533 CE1 TYR A 38 36.904 1.269 -9.642 1.00 0.00 C ATOM 534 CE2 TYR A 38 37.600 3.301 -10.767 1.00 0.00 C ATOM 535 CZ TYR A 38 36.651 2.592 -10.021 1.00 0.00 C ATOM 536 OH TYR A 38 35.466 3.198 -9.661 1.00 0.00 O ATOM 0 H TYR A 38 38.822 -1.542 -11.077 1.00 0.00 H new ATOM 0 HA TYR A 38 39.967 0.241 -13.219 1.00 0.00 H new ATOM 0 HB2 TYR A 38 40.780 0.170 -10.288 1.00 0.00 H new ATOM 0 HB3 TYR A 38 41.078 1.435 -11.464 1.00 0.00 H new ATOM 0 HD1 TYR A 38 38.303 -0.365 -9.711 1.00 0.00 H new ATOM 0 HD2 TYR A 38 39.536 3.230 -11.710 1.00 0.00 H new ATOM 0 HE1 TYR A 38 36.170 0.722 -9.068 1.00 0.00 H new ATOM 0 HE2 TYR A 38 37.404 4.322 -11.060 1.00 0.00 H new ATOM 0 HH TYR A 38 34.966 2.607 -9.061 1.00 0.00 H new ATOM 546 N PRO A 39 42.090 -1.173 -13.403 1.00 0.00 N ATOM 547 CA PRO A 39 43.252 -2.091 -13.582 1.00 0.00 C ATOM 548 C PRO A 39 44.381 -1.804 -12.582 1.00 0.00 C ATOM 549 O PRO A 39 44.450 -0.738 -11.990 1.00 0.00 O ATOM 550 CB PRO A 39 43.708 -1.823 -15.022 1.00 0.00 C ATOM 551 CG PRO A 39 43.313 -0.406 -15.291 1.00 0.00 C ATOM 552 CD PRO A 39 42.034 -0.161 -14.484 1.00 0.00 C ATOM 0 HA PRO A 39 42.982 -3.132 -13.404 1.00 0.00 H new ATOM 0 HB2 PRO A 39 44.784 -1.961 -15.128 1.00 0.00 H new ATOM 0 HB3 PRO A 39 43.229 -2.507 -15.722 1.00 0.00 H new ATOM 0 HG2 PRO A 39 44.102 0.283 -14.989 1.00 0.00 H new ATOM 0 HG3 PRO A 39 43.139 -0.245 -16.355 1.00 0.00 H new ATOM 0 HD2 PRO A 39 42.004 0.851 -14.081 1.00 0.00 H new ATOM 0 HD3 PRO A 39 41.144 -0.285 -15.100 1.00 0.00 H new ATOM 560 N VAL A 40 45.266 -2.755 -12.395 1.00 0.00 N ATOM 561 CA VAL A 40 46.404 -2.572 -11.443 1.00 0.00 C ATOM 562 C VAL A 40 47.695 -2.391 -12.236 1.00 0.00 C ATOM 563 O VAL A 40 47.986 -3.139 -13.147 1.00 0.00 O ATOM 564 CB VAL A 40 46.520 -3.809 -10.543 1.00 0.00 C ATOM 565 CG1 VAL A 40 47.827 -3.753 -9.743 1.00 0.00 C ATOM 566 CG2 VAL A 40 45.332 -3.844 -9.577 1.00 0.00 C ATOM 0 H VAL A 40 45.246 -3.659 -12.867 1.00 0.00 H new ATOM 0 HA VAL A 40 46.230 -1.692 -10.824 1.00 0.00 H new ATOM 0 HB VAL A 40 46.519 -4.706 -11.162 1.00 0.00 H new ATOM 0 HG11 VAL A 40 47.902 -4.635 -9.106 1.00 0.00 H new ATOM 0 HG12 VAL A 40 48.673 -3.728 -10.430 1.00 0.00 H new ATOM 0 HG13 VAL A 40 47.836 -2.856 -9.123 1.00 0.00 H new ATOM 0 HG21 VAL A 40 45.410 -4.722 -8.935 1.00 0.00 H new ATOM 0 HG22 VAL A 40 45.336 -2.944 -8.962 1.00 0.00 H new ATOM 0 HG23 VAL A 40 44.403 -3.891 -10.145 1.00 0.00 H new ATOM 576 N ARG A 41 48.470 -1.392 -11.893 1.00 0.00 N ATOM 577 CA ARG A 41 49.752 -1.135 -12.619 1.00 0.00 C ATOM 578 C ARG A 41 50.934 -1.408 -11.686 1.00 0.00 C ATOM 579 O ARG A 41 51.071 -0.798 -10.644 1.00 0.00 O ATOM 580 CB ARG A 41 49.783 0.327 -13.076 1.00 0.00 C ATOM 581 CG ARG A 41 51.053 0.579 -13.883 1.00 0.00 C ATOM 582 CD ARG A 41 51.058 2.020 -14.392 1.00 0.00 C ATOM 583 NE ARG A 41 52.248 2.227 -15.265 1.00 0.00 N ATOM 584 CZ ARG A 41 52.194 1.936 -16.538 1.00 0.00 C ATOM 585 NH1 ARG A 41 51.096 1.449 -17.056 1.00 0.00 N ATOM 586 NH2 ARG A 41 53.240 2.126 -17.293 1.00 0.00 N ATOM 0 H ARG A 41 48.268 -0.739 -11.136 1.00 0.00 H new ATOM 0 HA ARG A 41 49.822 -1.792 -13.486 1.00 0.00 H new ATOM 0 HB2 ARG A 41 48.904 0.549 -13.681 1.00 0.00 H new ATOM 0 HB3 ARG A 41 49.750 0.990 -12.212 1.00 0.00 H new ATOM 0 HG2 ARG A 41 51.932 0.398 -13.264 1.00 0.00 H new ATOM 0 HG3 ARG A 41 51.106 -0.114 -14.722 1.00 0.00 H new ATOM 0 HD2 ARG A 41 50.144 2.225 -14.949 1.00 0.00 H new ATOM 0 HD3 ARG A 41 51.083 2.715 -13.553 1.00 0.00 H new ATOM 0 HE ARG A 41 53.110 2.598 -14.866 1.00 0.00 H new ATOM 0 HH11 ARG A 41 50.278 1.295 -16.466 1.00 0.00 H new ATOM 0 HH12 ARG A 41 51.058 1.223 -18.050 1.00 0.00 H new ATOM 0 HH21 ARG A 41 54.099 2.501 -16.890 1.00 0.00 H new ATOM 0 HH22 ARG A 41 53.200 1.899 -18.287 1.00 0.00 H new ATOM 600 N ASP A 42 51.788 -2.321 -12.063 1.00 0.00 N ATOM 601 CA ASP A 42 52.969 -2.647 -11.217 1.00 0.00 C ATOM 602 C ASP A 42 52.502 -3.069 -9.827 1.00 0.00 C ATOM 603 O ASP A 42 53.244 -3.000 -8.868 1.00 0.00 O ATOM 604 CB ASP A 42 53.874 -1.415 -11.108 1.00 0.00 C ATOM 605 CG ASP A 42 55.226 -1.820 -10.515 1.00 0.00 C ATOM 606 OD1 ASP A 42 55.547 -2.996 -10.562 1.00 0.00 O ATOM 607 OD2 ASP A 42 55.917 -0.944 -10.020 1.00 0.00 O ATOM 0 H ASP A 42 51.716 -2.858 -12.927 1.00 0.00 H new ATOM 0 HA ASP A 42 53.527 -3.466 -11.671 1.00 0.00 H new ATOM 0 HB2 ASP A 42 54.017 -0.968 -12.092 1.00 0.00 H new ATOM 0 HB3 ASP A 42 53.402 -0.659 -10.480 1.00 0.00 H new ATOM 612 N GLY A 43 51.278 -3.519 -9.709 1.00 0.00 N ATOM 613 CA GLY A 43 50.760 -3.961 -8.379 1.00 0.00 C ATOM 614 C GLY A 43 50.046 -2.800 -7.686 1.00 0.00 C ATOM 615 O GLY A 43 49.511 -2.953 -6.603 1.00 0.00 O ATOM 0 H GLY A 43 50.614 -3.599 -10.479 1.00 0.00 H new ATOM 0 HA2 GLY A 43 50.073 -4.798 -8.506 1.00 0.00 H new ATOM 0 HA3 GLY A 43 51.583 -4.316 -7.758 1.00 0.00 H new ATOM 619 N ILE A 44 50.032 -1.638 -8.298 1.00 0.00 N ATOM 620 CA ILE A 44 49.354 -0.461 -7.673 1.00 0.00 C ATOM 621 C ILE A 44 47.993 -0.235 -8.364 1.00 0.00 C ATOM 622 O ILE A 44 47.937 -0.085 -9.573 1.00 0.00 O ATOM 623 CB ILE A 44 50.240 0.789 -7.853 1.00 0.00 C ATOM 624 CG1 ILE A 44 51.565 0.624 -7.057 1.00 0.00 C ATOM 625 CG2 ILE A 44 49.483 2.022 -7.337 1.00 0.00 C ATOM 626 CD1 ILE A 44 52.657 0.033 -7.958 1.00 0.00 C ATOM 0 H ILE A 44 50.462 -1.456 -9.205 1.00 0.00 H new ATOM 0 HA ILE A 44 49.196 -0.644 -6.610 1.00 0.00 H new ATOM 0 HB ILE A 44 50.475 0.914 -8.910 1.00 0.00 H new ATOM 0 HG12 ILE A 44 51.887 1.591 -6.670 1.00 0.00 H new ATOM 0 HG13 ILE A 44 51.402 -0.026 -6.197 1.00 0.00 H new ATOM 0 HG21 ILE A 44 50.104 2.909 -7.462 1.00 0.00 H new ATOM 0 HG22 ILE A 44 48.559 2.144 -7.902 1.00 0.00 H new ATOM 0 HG23 ILE A 44 49.248 1.889 -6.281 1.00 0.00 H new ATOM 0 HD11 ILE A 44 53.579 -0.077 -7.388 1.00 0.00 H new ATOM 0 HD12 ILE A 44 52.338 -0.943 -8.324 1.00 0.00 H new ATOM 0 HD13 ILE A 44 52.831 0.699 -8.804 1.00 0.00 H new ATOM 638 N PRO A 45 46.896 -0.214 -7.620 1.00 0.00 N ATOM 639 CA PRO A 45 45.541 -0.005 -8.212 1.00 0.00 C ATOM 640 C PRO A 45 45.331 1.432 -8.692 1.00 0.00 C ATOM 641 O PRO A 45 45.767 2.375 -8.061 1.00 0.00 O ATOM 642 CB PRO A 45 44.576 -0.359 -7.070 1.00 0.00 C ATOM 643 CG PRO A 45 45.350 -0.125 -5.811 1.00 0.00 C ATOM 644 CD PRO A 45 46.821 -0.379 -6.150 1.00 0.00 C ATOM 0 HA PRO A 45 45.388 -0.617 -9.101 1.00 0.00 H new ATOM 0 HB2 PRO A 45 43.682 0.264 -7.103 1.00 0.00 H new ATOM 0 HB3 PRO A 45 44.245 -1.395 -7.142 1.00 0.00 H new ATOM 0 HG2 PRO A 45 45.205 0.894 -5.451 1.00 0.00 H new ATOM 0 HG3 PRO A 45 45.014 -0.794 -5.019 1.00 0.00 H new ATOM 0 HD2 PRO A 45 47.474 0.327 -5.637 1.00 0.00 H new ATOM 0 HD3 PRO A 45 47.132 -1.379 -5.846 1.00 0.00 H new ATOM 652 N VAL A 46 44.654 1.603 -9.798 1.00 0.00 N ATOM 653 CA VAL A 46 44.402 2.981 -10.317 1.00 0.00 C ATOM 654 C VAL A 46 43.106 3.513 -9.711 1.00 0.00 C ATOM 655 O VAL A 46 42.045 2.953 -9.900 1.00 0.00 O ATOM 656 CB VAL A 46 44.282 2.937 -11.842 1.00 0.00 C ATOM 657 CG1 VAL A 46 44.189 4.361 -12.391 1.00 0.00 C ATOM 658 CG2 VAL A 46 45.520 2.253 -12.428 1.00 0.00 C ATOM 0 H VAL A 46 44.265 0.849 -10.364 1.00 0.00 H new ATOM 0 HA VAL A 46 45.228 3.637 -10.043 1.00 0.00 H new ATOM 0 HB VAL A 46 43.386 2.381 -12.118 1.00 0.00 H new ATOM 0 HG11 VAL A 46 44.104 4.327 -13.477 1.00 0.00 H new ATOM 0 HG12 VAL A 46 43.312 4.855 -11.973 1.00 0.00 H new ATOM 0 HG13 VAL A 46 45.085 4.917 -12.115 1.00 0.00 H new ATOM 0 HG21 VAL A 46 45.438 2.220 -13.514 1.00 0.00 H new ATOM 0 HG22 VAL A 46 46.412 2.814 -12.149 1.00 0.00 H new ATOM 0 HG23 VAL A 46 45.593 1.237 -12.039 1.00 0.00 H new ATOM 668 N LEU A 47 43.187 4.590 -8.979 1.00 0.00 N ATOM 669 CA LEU A 47 41.967 5.169 -8.341 1.00 0.00 C ATOM 670 C LEU A 47 41.476 6.350 -9.171 1.00 0.00 C ATOM 671 O LEU A 47 40.933 7.304 -8.649 1.00 0.00 O ATOM 672 CB LEU A 47 42.319 5.651 -6.931 1.00 0.00 C ATOM 673 CG LEU A 47 43.049 4.536 -6.176 1.00 0.00 C ATOM 674 CD1 LEU A 47 43.378 5.013 -4.760 1.00 0.00 C ATOM 675 CD2 LEU A 47 42.164 3.282 -6.110 1.00 0.00 C ATOM 0 H LEU A 47 44.051 5.099 -8.793 1.00 0.00 H new ATOM 0 HA LEU A 47 41.185 4.412 -8.286 1.00 0.00 H new ATOM 0 HB2 LEU A 47 42.948 6.540 -6.986 1.00 0.00 H new ATOM 0 HB3 LEU A 47 41.413 5.934 -6.395 1.00 0.00 H new ATOM 0 HG LEU A 47 43.972 4.290 -6.700 1.00 0.00 H new ATOM 0 HD11 LEU A 47 43.898 4.221 -4.221 1.00 0.00 H new ATOM 0 HD12 LEU A 47 44.016 5.895 -4.812 1.00 0.00 H new ATOM 0 HD13 LEU A 47 42.455 5.263 -4.237 1.00 0.00 H new ATOM 0 HD21 LEU A 47 42.690 2.493 -5.572 1.00 0.00 H new ATOM 0 HD22 LEU A 47 41.235 3.519 -5.591 1.00 0.00 H new ATOM 0 HD23 LEU A 47 41.938 2.943 -7.121 1.00 0.00 H new ATOM 687 N LEU A 48 41.668 6.294 -10.466 1.00 0.00 N ATOM 688 CA LEU A 48 41.222 7.413 -11.354 1.00 0.00 C ATOM 689 C LEU A 48 39.991 6.973 -12.150 1.00 0.00 C ATOM 690 O LEU A 48 39.969 5.932 -12.777 1.00 0.00 O ATOM 691 CB LEU A 48 42.354 7.772 -12.319 1.00 0.00 C ATOM 692 CG LEU A 48 43.618 8.122 -11.524 1.00 0.00 C ATOM 693 CD1 LEU A 48 44.752 8.456 -12.498 1.00 0.00 C ATOM 694 CD2 LEU A 48 43.349 9.330 -10.610 1.00 0.00 C ATOM 0 H LEU A 48 42.117 5.516 -10.949 1.00 0.00 H new ATOM 0 HA LEU A 48 40.968 8.283 -10.748 1.00 0.00 H new ATOM 0 HB2 LEU A 48 42.554 6.935 -12.988 1.00 0.00 H new ATOM 0 HB3 LEU A 48 42.059 8.616 -12.943 1.00 0.00 H new ATOM 0 HG LEU A 48 43.903 7.269 -10.908 1.00 0.00 H new ATOM 0 HD11 LEU A 48 45.652 8.705 -11.936 1.00 0.00 H new ATOM 0 HD12 LEU A 48 44.949 7.595 -13.136 1.00 0.00 H new ATOM 0 HD13 LEU A 48 44.463 9.306 -13.116 1.00 0.00 H new ATOM 0 HD21 LEU A 48 44.252 9.571 -10.050 1.00 0.00 H new ATOM 0 HD22 LEU A 48 43.059 10.188 -11.217 1.00 0.00 H new ATOM 0 HD23 LEU A 48 42.545 9.089 -9.915 1.00 0.00 H new ATOM 706 N VAL A 49 38.965 7.773 -12.119 1.00 0.00 N ATOM 707 CA VAL A 49 37.715 7.439 -12.850 1.00 0.00 C ATOM 708 C VAL A 49 37.978 7.417 -14.356 1.00 0.00 C ATOM 709 O VAL A 49 37.494 6.559 -15.067 1.00 0.00 O ATOM 710 CB VAL A 49 36.651 8.490 -12.533 1.00 0.00 C ATOM 711 CG1 VAL A 49 35.391 8.203 -13.350 1.00 0.00 C ATOM 712 CG2 VAL A 49 36.316 8.435 -11.040 1.00 0.00 C ATOM 0 H VAL A 49 38.940 8.657 -11.611 1.00 0.00 H new ATOM 0 HA VAL A 49 37.367 6.455 -12.537 1.00 0.00 H new ATOM 0 HB VAL A 49 37.028 9.481 -12.787 1.00 0.00 H new ATOM 0 HG11 VAL A 49 34.632 8.952 -13.124 1.00 0.00 H new ATOM 0 HG12 VAL A 49 35.631 8.238 -14.413 1.00 0.00 H new ATOM 0 HG13 VAL A 49 35.011 7.214 -13.096 1.00 0.00 H new ATOM 0 HG21 VAL A 49 35.557 9.183 -10.810 1.00 0.00 H new ATOM 0 HG22 VAL A 49 35.937 7.444 -10.788 1.00 0.00 H new ATOM 0 HG23 VAL A 49 37.215 8.638 -10.458 1.00 0.00 H new ATOM 722 N ASP A 50 38.728 8.367 -14.847 1.00 0.00 N ATOM 723 CA ASP A 50 39.006 8.424 -16.309 1.00 0.00 C ATOM 724 C ASP A 50 39.704 7.142 -16.763 1.00 0.00 C ATOM 725 O ASP A 50 39.697 6.804 -17.929 1.00 0.00 O ATOM 726 CB ASP A 50 39.916 9.620 -16.599 1.00 0.00 C ATOM 727 CG ASP A 50 39.128 10.919 -16.417 1.00 0.00 C ATOM 728 OD1 ASP A 50 37.921 10.839 -16.255 1.00 0.00 O ATOM 729 OD2 ASP A 50 39.744 11.971 -16.443 1.00 0.00 O ATOM 0 H ASP A 50 39.161 9.108 -14.296 1.00 0.00 H new ATOM 0 HA ASP A 50 38.065 8.528 -16.848 1.00 0.00 H new ATOM 0 HB2 ASP A 50 40.776 9.607 -15.929 1.00 0.00 H new ATOM 0 HB3 ASP A 50 40.304 9.557 -17.616 1.00 0.00 H new ATOM 734 N GLU A 51 40.301 6.420 -15.849 1.00 0.00 N ATOM 735 CA GLU A 51 41.000 5.150 -16.218 1.00 0.00 C ATOM 736 C GLU A 51 40.113 3.965 -15.836 1.00 0.00 C ATOM 737 O GLU A 51 40.492 2.819 -15.988 1.00 0.00 O ATOM 738 CB GLU A 51 42.321 5.057 -15.449 1.00 0.00 C ATOM 739 CG GLU A 51 43.244 6.204 -15.869 1.00 0.00 C ATOM 740 CD GLU A 51 43.622 6.052 -17.344 1.00 0.00 C ATOM 741 OE1 GLU A 51 43.486 4.956 -17.862 1.00 0.00 O ATOM 742 OE2 GLU A 51 44.041 7.037 -17.929 1.00 0.00 O ATOM 0 H GLU A 51 40.335 6.656 -14.857 1.00 0.00 H new ATOM 0 HA GLU A 51 41.198 5.136 -17.290 1.00 0.00 H new ATOM 0 HB2 GLU A 51 42.133 5.103 -14.376 1.00 0.00 H new ATOM 0 HB3 GLU A 51 42.802 4.099 -15.647 1.00 0.00 H new ATOM 0 HG2 GLU A 51 42.747 7.161 -15.708 1.00 0.00 H new ATOM 0 HG3 GLU A 51 44.143 6.204 -15.252 1.00 0.00 H new ATOM 749 N ALA A 52 38.938 4.232 -15.332 1.00 0.00 N ATOM 750 CA ALA A 52 38.026 3.124 -14.928 1.00 0.00 C ATOM 751 C ALA A 52 37.563 2.364 -16.166 1.00 0.00 C ATOM 752 O ALA A 52 37.377 2.936 -17.222 1.00 0.00 O ATOM 753 CB ALA A 52 36.805 3.703 -14.210 1.00 0.00 C ATOM 0 H ALA A 52 38.570 5.172 -15.183 1.00 0.00 H new ATOM 0 HA ALA A 52 38.559 2.446 -14.261 1.00 0.00 H new ATOM 0 HB1 ALA A 52 36.138 2.893 -13.915 1.00 0.00 H new ATOM 0 HB2 ALA A 52 37.129 4.248 -13.323 1.00 0.00 H new ATOM 0 HB3 ALA A 52 36.277 4.381 -14.880 1.00 0.00 H new ATOM 759 N ARG A 53 37.370 1.074 -16.039 1.00 0.00 N ATOM 760 CA ARG A 53 36.908 0.249 -17.199 1.00 0.00 C ATOM 761 C ARG A 53 35.562 -0.395 -16.859 1.00 0.00 C ATOM 762 O ARG A 53 35.315 -0.805 -15.734 1.00 0.00 O ATOM 763 CB ARG A 53 37.935 -0.841 -17.503 1.00 0.00 C ATOM 764 CG ARG A 53 37.494 -1.617 -18.745 1.00 0.00 C ATOM 765 CD ARG A 53 38.572 -2.635 -19.114 1.00 0.00 C ATOM 766 NE ARG A 53 38.678 -3.651 -18.033 1.00 0.00 N ATOM 767 CZ ARG A 53 39.604 -4.566 -18.089 1.00 0.00 C ATOM 768 NH1 ARG A 53 40.437 -4.592 -19.096 1.00 0.00 N ATOM 769 NH2 ARG A 53 39.699 -5.458 -17.142 1.00 0.00 N ATOM 0 H ARG A 53 37.514 0.553 -15.174 1.00 0.00 H new ATOM 0 HA ARG A 53 36.797 0.888 -18.075 1.00 0.00 H new ATOM 0 HB2 ARG A 53 38.917 -0.397 -17.667 1.00 0.00 H new ATOM 0 HB3 ARG A 53 38.029 -1.516 -16.652 1.00 0.00 H new ATOM 0 HG2 ARG A 53 36.549 -2.125 -18.554 1.00 0.00 H new ATOM 0 HG3 ARG A 53 37.326 -0.931 -19.575 1.00 0.00 H new ATOM 0 HD2 ARG A 53 38.325 -3.118 -20.060 1.00 0.00 H new ATOM 0 HD3 ARG A 53 39.530 -2.134 -19.253 1.00 0.00 H new ATOM 0 HE ARG A 53 38.026 -3.632 -17.249 1.00 0.00 H new ATOM 0 HH11 ARG A 53 40.362 -3.896 -19.838 1.00 0.00 H new ATOM 0 HH12 ARG A 53 41.162 -5.308 -19.140 1.00 0.00 H new ATOM 0 HH21 ARG A 53 39.048 -5.440 -16.357 1.00 0.00 H new ATOM 0 HH22 ARG A 53 40.424 -6.174 -17.187 1.00 0.00 H new ATOM 783 N ARG A 54 34.685 -0.466 -17.828 1.00 0.00 N ATOM 784 CA ARG A 54 33.335 -1.061 -17.600 1.00 0.00 C ATOM 785 C ARG A 54 33.392 -2.570 -17.886 1.00 0.00 C ATOM 786 O ARG A 54 34.416 -3.093 -18.278 1.00 0.00 O ATOM 787 CB ARG A 54 32.295 -0.378 -18.527 1.00 0.00 C ATOM 788 CG ARG A 54 32.880 0.907 -19.125 1.00 0.00 C ATOM 789 CD ARG A 54 31.768 1.701 -19.808 1.00 0.00 C ATOM 790 NE ARG A 54 30.919 2.345 -18.771 1.00 0.00 N ATOM 791 CZ ARG A 54 29.786 2.896 -19.106 1.00 0.00 C ATOM 792 NH1 ARG A 54 29.393 2.875 -20.352 1.00 0.00 N ATOM 793 NH2 ARG A 54 29.046 3.466 -18.195 1.00 0.00 N ATOM 0 H ARG A 54 34.850 -0.133 -18.778 1.00 0.00 H new ATOM 0 HA ARG A 54 33.035 -0.903 -16.564 1.00 0.00 H new ATOM 0 HB2 ARG A 54 32.006 -1.061 -19.326 1.00 0.00 H new ATOM 0 HB3 ARG A 54 31.391 -0.147 -17.963 1.00 0.00 H new ATOM 0 HG2 ARG A 54 33.343 1.508 -18.342 1.00 0.00 H new ATOM 0 HG3 ARG A 54 33.662 0.663 -19.844 1.00 0.00 H new ATOM 0 HD2 ARG A 54 32.196 2.457 -20.466 1.00 0.00 H new ATOM 0 HD3 ARG A 54 31.164 1.042 -20.431 1.00 0.00 H new ATOM 0 HE ARG A 54 31.223 2.356 -17.797 1.00 0.00 H new ATOM 0 HH11 ARG A 54 29.973 2.428 -21.062 1.00 0.00 H new ATOM 0 HH12 ARG A 54 28.507 3.306 -20.615 1.00 0.00 H new ATOM 0 HH21 ARG A 54 29.354 3.480 -17.223 1.00 0.00 H new ATOM 0 HH22 ARG A 54 28.159 3.898 -18.455 1.00 0.00 H new ATOM 807 N PRO A 55 32.299 -3.266 -17.688 1.00 0.00 N ATOM 808 CA PRO A 55 32.228 -4.742 -17.923 1.00 0.00 C ATOM 809 C PRO A 55 32.552 -5.123 -19.378 1.00 0.00 C ATOM 810 O PRO A 55 32.238 -4.399 -20.303 1.00 0.00 O ATOM 811 CB PRO A 55 30.769 -5.106 -17.578 1.00 0.00 C ATOM 812 CG PRO A 55 30.275 -3.979 -16.729 1.00 0.00 C ATOM 813 CD PRO A 55 31.003 -2.733 -17.222 1.00 0.00 C ATOM 0 HA PRO A 55 32.961 -5.278 -17.321 1.00 0.00 H new ATOM 0 HB2 PRO A 55 30.166 -5.214 -18.480 1.00 0.00 H new ATOM 0 HB3 PRO A 55 30.715 -6.055 -17.044 1.00 0.00 H new ATOM 0 HG2 PRO A 55 29.195 -3.863 -16.823 1.00 0.00 H new ATOM 0 HG3 PRO A 55 30.485 -4.163 -15.675 1.00 0.00 H new ATOM 0 HD2 PRO A 55 30.458 -2.239 -18.026 1.00 0.00 H new ATOM 0 HD3 PRO A 55 31.131 -1.999 -16.426 1.00 0.00 H new