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 -65:sc= -1.46! USER MOD Set 1.2: A 16 CYS SG : rot 97:sc= -0.24 USER MOD Set 1.3: A 29 CYS SG : rot -141:sc= -1.95! USER MOD Set 1.4: A 34 CYS SG : rot -83:sc= -3.34 USER MOD Set 1.5: A 38 TYR OH : rot 24:sc= 0.467 USER MOD Single : A 17 HIS : no HD1:sc=-0.00107 X(o=-0.0011,f=-0.0011) USER MOD Single : A 30 THR OG1 : rot -70:sc= -0.93 USER MOD Single : A 32 GLN : amide:sc= -0.177 K(o=-0.18,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 176 N ALA A 12 37.022 1.415 -0.416 1.00 0.00 N ATOM 177 CA ALA A 12 35.704 1.923 -0.890 1.00 0.00 C ATOM 178 C ALA A 12 35.872 2.517 -2.279 1.00 0.00 C ATOM 179 O ALA A 12 36.878 3.128 -2.592 1.00 0.00 O ATOM 180 CB ALA A 12 35.200 3.001 0.066 1.00 0.00 C ATOM 0 HA ALA A 12 34.984 1.105 -0.923 1.00 0.00 H new ATOM 0 HB1 ALA A 12 34.236 3.373 -0.281 1.00 0.00 H new ATOM 0 HB2 ALA A 12 35.088 2.578 1.065 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.916 3.823 0.098 1.00 0.00 H new ATOM 186 N CYS A 13 34.900 2.331 -3.130 1.00 0.00 N ATOM 187 CA CYS A 13 35.013 2.875 -4.516 1.00 0.00 C ATOM 188 C CYS A 13 34.475 4.316 -4.566 1.00 0.00 C ATOM 189 O CYS A 13 33.507 4.643 -3.916 1.00 0.00 O ATOM 190 CB CYS A 13 34.214 1.995 -5.476 1.00 0.00 C ATOM 191 SG CYS A 13 32.685 1.464 -4.679 1.00 0.00 S ATOM 0 H CYS A 13 34.036 1.828 -2.928 1.00 0.00 H new ATOM 0 HA CYS A 13 36.062 2.879 -4.812 1.00 0.00 H new ATOM 0 HB2 CYS A 13 33.988 2.547 -6.388 1.00 0.00 H new ATOM 0 HB3 CYS A 13 34.805 1.127 -5.767 1.00 0.00 H new ATOM 0 HG CYS A 13 32.967 0.704 -3.663 1.00 0.00 H new ATOM 196 N PRO A 14 35.096 5.166 -5.341 1.00 0.00 N ATOM 197 CA PRO A 14 34.671 6.586 -5.476 1.00 0.00 C ATOM 198 C PRO A 14 33.379 6.750 -6.285 1.00 0.00 C ATOM 199 O PRO A 14 33.062 5.954 -7.147 1.00 0.00 O ATOM 200 CB PRO A 14 35.856 7.242 -6.193 1.00 0.00 C ATOM 201 CG PRO A 14 36.450 6.145 -7.013 1.00 0.00 C ATOM 202 CD PRO A 14 36.266 4.871 -6.193 1.00 0.00 C ATOM 0 HA PRO A 14 34.440 7.034 -4.509 1.00 0.00 H new ATOM 0 HB2 PRO A 14 35.531 8.073 -6.818 1.00 0.00 H new ATOM 0 HB3 PRO A 14 36.579 7.642 -5.482 1.00 0.00 H new ATOM 0 HG2 PRO A 14 35.952 6.064 -7.979 1.00 0.00 H new ATOM 0 HG3 PRO A 14 37.505 6.333 -7.213 1.00 0.00 H new ATOM 0 HD2 PRO A 14 36.088 4.006 -6.832 1.00 0.00 H new ATOM 0 HD3 PRO A 14 37.150 4.649 -5.595 1.00 0.00 H new ATOM 210 N ALA A 15 32.649 7.794 -6.014 1.00 0.00 N ATOM 211 CA ALA A 15 31.387 8.059 -6.764 1.00 0.00 C ATOM 212 C ALA A 15 30.315 7.024 -6.407 1.00 0.00 C ATOM 213 O ALA A 15 29.321 7.327 -5.774 1.00 0.00 O ATOM 214 CB ALA A 15 31.675 8.004 -8.270 1.00 0.00 C ATOM 0 H ALA A 15 32.874 8.484 -5.297 1.00 0.00 H new ATOM 0 HA ALA A 15 31.016 9.047 -6.491 1.00 0.00 H new ATOM 0 HB1 ALA A 15 30.756 8.197 -8.823 1.00 0.00 H new ATOM 0 HB2 ALA A 15 32.418 8.759 -8.526 1.00 0.00 H new ATOM 0 HB3 ALA A 15 32.056 7.017 -8.532 1.00 0.00 H new ATOM 220 N CYS A 16 30.504 5.806 -6.820 1.00 0.00 N ATOM 221 CA CYS A 16 29.493 4.749 -6.518 1.00 0.00 C ATOM 222 C CYS A 16 29.482 4.467 -5.009 1.00 0.00 C ATOM 223 O CYS A 16 28.473 4.093 -4.442 1.00 0.00 O ATOM 224 CB CYS A 16 29.835 3.469 -7.300 1.00 0.00 C ATOM 225 SG CYS A 16 31.615 3.399 -7.582 1.00 0.00 S ATOM 0 H CYS A 16 31.314 5.492 -7.354 1.00 0.00 H new ATOM 0 HA CYS A 16 28.503 5.091 -6.820 1.00 0.00 H new ATOM 0 HB2 CYS A 16 29.509 2.591 -6.743 1.00 0.00 H new ATOM 0 HB3 CYS A 16 29.304 3.458 -8.252 1.00 0.00 H new ATOM 0 HG CYS A 16 32.171 2.661 -6.668 1.00 0.00 H new ATOM 230 N HIS A 17 30.594 4.646 -4.350 1.00 0.00 N ATOM 231 CA HIS A 17 30.642 4.393 -2.884 1.00 0.00 C ATOM 232 C HIS A 17 30.108 2.994 -2.577 1.00 0.00 C ATOM 233 O HIS A 17 28.935 2.804 -2.319 1.00 0.00 O ATOM 234 CB HIS A 17 29.798 5.434 -2.150 1.00 0.00 C ATOM 235 CG HIS A 17 29.851 5.152 -0.678 1.00 0.00 C ATOM 236 ND1 HIS A 17 30.980 5.417 0.084 1.00 0.00 N ATOM 237 CD2 HIS A 17 28.930 4.617 0.189 1.00 0.00 C ATOM 238 CE1 HIS A 17 30.714 5.046 1.348 1.00 0.00 C ATOM 239 NE2 HIS A 17 29.479 4.553 1.465 1.00 0.00 N ATOM 0 H HIS A 17 31.472 4.957 -4.765 1.00 0.00 H new ATOM 0 HA HIS A 17 31.676 4.464 -2.548 1.00 0.00 H new ATOM 0 HB2 HIS A 17 30.173 6.436 -2.356 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.767 5.401 -2.503 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.934 4.296 -0.079 1.00 0.00 H new ATOM 0 HE1 HIS A 17 31.412 5.136 2.167 1.00 0.00 H new ATOM 0 HE2 HIS A 17 29.032 4.203 2.312 1.00 0.00 H new ATOM 247 N ALA A 18 30.959 2.006 -2.588 1.00 0.00 N ATOM 248 CA ALA A 18 30.477 0.630 -2.284 1.00 0.00 C ATOM 249 C ALA A 18 31.680 -0.326 -2.143 1.00 0.00 C ATOM 250 O ALA A 18 32.802 0.044 -2.415 1.00 0.00 O ATOM 251 CB ALA A 18 29.531 0.159 -3.412 1.00 0.00 C ATOM 0 H ALA A 18 31.955 2.089 -2.792 1.00 0.00 H new ATOM 0 HA ALA A 18 29.928 0.630 -1.342 1.00 0.00 H new ATOM 0 HB1 ALA A 18 29.176 -0.848 -3.193 1.00 0.00 H new ATOM 0 HB2 ALA A 18 28.680 0.837 -3.480 1.00 0.00 H new ATOM 0 HB3 ALA A 18 30.069 0.156 -4.360 1.00 0.00 H new ATOM 257 N PRO A 19 31.445 -1.549 -1.717 1.00 0.00 N ATOM 258 CA PRO A 19 32.531 -2.559 -1.540 1.00 0.00 C ATOM 259 C PRO A 19 33.281 -2.856 -2.850 1.00 0.00 C ATOM 260 O PRO A 19 32.735 -2.802 -3.944 1.00 0.00 O ATOM 261 CB PRO A 19 31.810 -3.823 -1.026 1.00 0.00 C ATOM 262 CG PRO A 19 30.476 -3.355 -0.533 1.00 0.00 C ATOM 263 CD PRO A 19 30.130 -2.106 -1.343 1.00 0.00 C ATOM 0 HA PRO A 19 33.295 -2.196 -0.852 1.00 0.00 H new ATOM 0 HB2 PRO A 19 31.697 -4.560 -1.821 1.00 0.00 H new ATOM 0 HB3 PRO A 19 32.378 -4.300 -0.227 1.00 0.00 H new ATOM 0 HG2 PRO A 19 29.719 -4.128 -0.668 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.513 -3.129 0.533 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.536 -2.353 -2.223 1.00 0.00 H new ATOM 0 HD3 PRO A 19 29.549 -1.397 -0.754 1.00 0.00 H new ATOM 271 N LEU A 20 34.543 -3.161 -2.736 1.00 0.00 N ATOM 272 CA LEU A 20 35.377 -3.464 -3.935 1.00 0.00 C ATOM 273 C LEU A 20 35.833 -4.915 -3.901 1.00 0.00 C ATOM 274 O LEU A 20 36.156 -5.464 -2.864 1.00 0.00 O ATOM 275 CB LEU A 20 36.596 -2.530 -3.942 1.00 0.00 C ATOM 276 CG LEU A 20 36.229 -1.209 -4.653 1.00 0.00 C ATOM 277 CD1 LEU A 20 37.106 -0.072 -4.123 1.00 0.00 C ATOM 278 CD2 LEU A 20 36.451 -1.369 -6.171 1.00 0.00 C ATOM 0 H LEU A 20 35.041 -3.214 -1.848 1.00 0.00 H new ATOM 0 HA LEU A 20 34.789 -3.307 -4.839 1.00 0.00 H new ATOM 0 HB2 LEU A 20 36.919 -2.328 -2.921 1.00 0.00 H new ATOM 0 HB3 LEU A 20 37.432 -3.009 -4.451 1.00 0.00 H new ATOM 0 HG LEU A 20 35.183 -0.972 -4.458 1.00 0.00 H new ATOM 0 HD11 LEU A 20 36.842 0.857 -4.629 1.00 0.00 H new ATOM 0 HD12 LEU A 20 36.947 0.041 -3.051 1.00 0.00 H new ATOM 0 HD13 LEU A 20 38.154 -0.303 -4.312 1.00 0.00 H new ATOM 0 HD21 LEU A 20 36.193 -0.438 -6.677 1.00 0.00 H new ATOM 0 HD22 LEU A 20 37.497 -1.608 -6.363 1.00 0.00 H new ATOM 0 HD23 LEU A 20 35.820 -2.174 -6.548 1.00 0.00 H new ATOM 290 N GLU A 21 35.868 -5.533 -5.051 1.00 0.00 N ATOM 291 CA GLU A 21 36.311 -6.954 -5.145 1.00 0.00 C ATOM 292 C GLU A 21 37.663 -6.993 -5.849 1.00 0.00 C ATOM 293 O GLU A 21 37.803 -6.603 -6.997 1.00 0.00 O ATOM 294 CB GLU A 21 35.268 -7.751 -5.939 1.00 0.00 C ATOM 295 CG GLU A 21 34.153 -8.217 -4.996 1.00 0.00 C ATOM 296 CD GLU A 21 34.695 -9.326 -4.094 1.00 0.00 C ATOM 297 OE1 GLU A 21 35.214 -10.293 -4.625 1.00 0.00 O ATOM 298 OE2 GLU A 21 34.585 -9.185 -2.888 1.00 0.00 O ATOM 0 H GLU A 21 35.605 -5.108 -5.940 1.00 0.00 H new ATOM 0 HA GLU A 21 36.409 -7.395 -4.153 1.00 0.00 H new ATOM 0 HB2 GLU A 21 34.851 -7.133 -6.735 1.00 0.00 H new ATOM 0 HB3 GLU A 21 35.738 -8.611 -6.416 1.00 0.00 H new ATOM 0 HG2 GLU A 21 33.796 -7.382 -4.393 1.00 0.00 H new ATOM 0 HG3 GLU A 21 33.302 -8.582 -5.571 1.00 0.00 H new ATOM 305 N GLU A 22 38.668 -7.444 -5.150 1.00 0.00 N ATOM 306 CA GLU A 22 40.034 -7.505 -5.739 1.00 0.00 C ATOM 307 C GLU A 22 40.260 -8.860 -6.390 1.00 0.00 C ATOM 308 O GLU A 22 40.069 -9.896 -5.780 1.00 0.00 O ATOM 309 CB GLU A 22 41.067 -7.294 -4.635 1.00 0.00 C ATOM 310 CG GLU A 22 40.979 -5.848 -4.151 1.00 0.00 C ATOM 311 CD GLU A 22 41.960 -5.625 -3.002 1.00 0.00 C ATOM 312 OE1 GLU A 22 42.604 -6.581 -2.604 1.00 0.00 O ATOM 313 OE2 GLU A 22 42.048 -4.501 -2.538 1.00 0.00 O ATOM 0 H GLU A 22 38.600 -7.776 -4.188 1.00 0.00 H new ATOM 0 HA GLU A 22 40.135 -6.726 -6.495 1.00 0.00 H new ATOM 0 HB2 GLU A 22 40.883 -7.981 -3.809 1.00 0.00 H new ATOM 0 HB3 GLU A 22 42.068 -7.507 -5.009 1.00 0.00 H new ATOM 0 HG2 GLU A 22 41.205 -5.166 -4.971 1.00 0.00 H new ATOM 0 HG3 GLU A 22 39.964 -5.626 -3.822 1.00 0.00 H new ATOM 320 N ARG A 23 40.677 -8.865 -7.630 1.00 0.00 N ATOM 321 CA ARG A 23 40.936 -10.157 -8.331 1.00 0.00 C ATOM 322 C ARG A 23 42.261 -10.055 -9.071 1.00 0.00 C ATOM 323 O ARG A 23 42.523 -9.089 -9.760 1.00 0.00 O ATOM 324 CB ARG A 23 39.807 -10.452 -9.320 1.00 0.00 C ATOM 325 CG ARG A 23 38.542 -10.822 -8.545 1.00 0.00 C ATOM 326 CD ARG A 23 37.429 -11.185 -9.527 1.00 0.00 C ATOM 327 NE ARG A 23 36.186 -11.509 -8.765 1.00 0.00 N ATOM 328 CZ ARG A 23 35.188 -12.106 -9.353 1.00 0.00 C ATOM 329 NH1 ARG A 23 35.259 -12.413 -10.619 1.00 0.00 N ATOM 330 NH2 ARG A 23 34.112 -12.394 -8.675 1.00 0.00 N ATOM 0 H ARG A 23 40.849 -8.028 -8.188 1.00 0.00 H new ATOM 0 HA ARG A 23 40.980 -10.968 -7.604 1.00 0.00 H new ATOM 0 HB2 ARG A 23 39.621 -9.581 -9.948 1.00 0.00 H new ATOM 0 HB3 ARG A 23 40.093 -11.268 -9.984 1.00 0.00 H new ATOM 0 HG2 ARG A 23 38.743 -11.662 -7.880 1.00 0.00 H new ATOM 0 HG3 ARG A 23 38.230 -9.987 -7.918 1.00 0.00 H new ATOM 0 HD2 ARG A 23 37.245 -10.355 -10.209 1.00 0.00 H new ATOM 0 HD3 ARG A 23 37.729 -12.038 -10.136 1.00 0.00 H new ATOM 0 HE ARG A 23 36.118 -11.261 -7.778 1.00 0.00 H new ATOM 0 HH11 ARG A 23 36.098 -12.186 -11.153 1.00 0.00 H new ATOM 0 HH12 ARG A 23 34.475 -12.880 -11.075 1.00 0.00 H new ATOM 0 HH21 ARG A 23 34.052 -12.152 -7.686 1.00 0.00 H new ATOM 0 HH22 ARG A 23 33.330 -12.861 -9.134 1.00 0.00 H new ATOM 344 N ASP A 24 43.095 -11.049 -8.923 1.00 0.00 N ATOM 345 CA ASP A 24 44.425 -11.048 -9.605 1.00 0.00 C ATOM 346 C ASP A 24 45.050 -9.648 -9.564 1.00 0.00 C ATOM 347 O ASP A 24 45.348 -9.118 -8.510 1.00 0.00 O ATOM 348 CB ASP A 24 44.257 -11.488 -11.066 1.00 0.00 C ATOM 349 CG ASP A 24 43.200 -10.617 -11.751 1.00 0.00 C ATOM 350 OD1 ASP A 24 42.024 -10.880 -11.554 1.00 0.00 O ATOM 351 OD2 ASP A 24 43.584 -9.699 -12.457 1.00 0.00 O ATOM 0 H ASP A 24 42.910 -11.873 -8.351 1.00 0.00 H new ATOM 0 HA ASP A 24 45.083 -11.743 -9.084 1.00 0.00 H new ATOM 0 HB2 ASP A 24 45.208 -11.404 -11.592 1.00 0.00 H new ATOM 0 HB3 ASP A 24 43.961 -12.536 -11.108 1.00 0.00 H new ATOM 356 N ALA A 25 45.250 -9.049 -10.709 1.00 0.00 N ATOM 357 CA ALA A 25 45.853 -7.685 -10.769 1.00 0.00 C ATOM 358 C ALA A 25 44.792 -6.691 -11.240 1.00 0.00 C ATOM 359 O ALA A 25 45.046 -5.819 -12.050 1.00 0.00 O ATOM 360 CB ALA A 25 47.026 -7.708 -11.750 1.00 0.00 C ATOM 0 H ALA A 25 45.018 -9.453 -11.617 1.00 0.00 H new ATOM 0 HA ALA A 25 46.211 -7.384 -9.785 1.00 0.00 H new ATOM 0 HB1 ALA A 25 47.476 -6.716 -11.803 1.00 0.00 H new ATOM 0 HB2 ALA A 25 47.771 -8.427 -11.409 1.00 0.00 H new ATOM 0 HB3 ALA A 25 46.668 -7.997 -12.738 1.00 0.00 H new ATOM 366 N GLU A 26 43.592 -6.820 -10.738 1.00 0.00 N ATOM 367 CA GLU A 26 42.506 -5.889 -11.150 1.00 0.00 C ATOM 368 C GLU A 26 41.468 -5.781 -10.031 1.00 0.00 C ATOM 369 O GLU A 26 41.237 -6.716 -9.267 1.00 0.00 O ATOM 370 CB GLU A 26 41.830 -6.399 -12.420 1.00 0.00 C ATOM 371 CG GLU A 26 40.732 -5.416 -12.842 1.00 0.00 C ATOM 372 CD GLU A 26 40.134 -5.859 -14.174 1.00 0.00 C ATOM 373 OE1 GLU A 26 40.377 -6.990 -14.561 1.00 0.00 O ATOM 374 OE2 GLU A 26 39.444 -5.062 -14.784 1.00 0.00 O ATOM 0 H GLU A 26 43.319 -7.531 -10.060 1.00 0.00 H new ATOM 0 HA GLU A 26 42.938 -4.908 -11.344 1.00 0.00 H new ATOM 0 HB2 GLU A 26 42.564 -6.506 -13.218 1.00 0.00 H new ATOM 0 HB3 GLU A 26 41.402 -7.386 -12.246 1.00 0.00 H new ATOM 0 HG2 GLU A 26 39.955 -5.374 -12.079 1.00 0.00 H new ATOM 0 HG3 GLU A 26 41.145 -4.411 -12.933 1.00 0.00 H new ATOM 381 N LEU A 27 40.835 -4.635 -9.932 1.00 0.00 N ATOM 382 CA LEU A 27 39.803 -4.415 -8.876 1.00 0.00 C ATOM 383 C LEU A 27 38.452 -4.186 -9.530 1.00 0.00 C ATOM 384 O LEU A 27 38.324 -3.439 -10.489 1.00 0.00 O ATOM 385 CB LEU A 27 40.177 -3.192 -8.039 1.00 0.00 C ATOM 386 CG LEU A 27 41.535 -3.435 -7.335 1.00 0.00 C ATOM 387 CD1 LEU A 27 42.697 -2.969 -8.225 1.00 0.00 C ATOM 388 CD2 LEU A 27 41.582 -2.660 -6.012 1.00 0.00 C ATOM 0 H LEU A 27 40.994 -3.836 -10.546 1.00 0.00 H new ATOM 0 HA LEU A 27 39.753 -5.292 -8.231 1.00 0.00 H new ATOM 0 HB2 LEU A 27 40.239 -2.309 -8.675 1.00 0.00 H new ATOM 0 HB3 LEU A 27 39.402 -2.996 -7.298 1.00 0.00 H new ATOM 0 HG LEU A 27 41.634 -4.504 -7.145 1.00 0.00 H new ATOM 0 HD11 LEU A 27 43.642 -3.148 -7.713 1.00 0.00 H new ATOM 0 HD12 LEU A 27 42.682 -3.524 -9.163 1.00 0.00 H new ATOM 0 HD13 LEU A 27 42.593 -1.904 -8.432 1.00 0.00 H new ATOM 0 HD21 LEU A 27 42.540 -2.835 -5.522 1.00 0.00 H new ATOM 0 HD22 LEU A 27 41.465 -1.595 -6.210 1.00 0.00 H new ATOM 0 HD23 LEU A 27 40.775 -2.999 -5.363 1.00 0.00 H new ATOM 400 N ILE A 28 37.437 -4.832 -9.015 1.00 0.00 N ATOM 401 CA ILE A 28 36.065 -4.686 -9.585 1.00 0.00 C ATOM 402 C ILE A 28 35.148 -4.004 -8.570 1.00 0.00 C ATOM 403 O ILE A 28 35.100 -4.368 -7.403 1.00 0.00 O ATOM 404 CB ILE A 28 35.515 -6.064 -9.930 1.00 0.00 C ATOM 405 CG1 ILE A 28 36.390 -6.694 -11.023 1.00 0.00 C ATOM 406 CG2 ILE A 28 34.078 -5.925 -10.435 1.00 0.00 C ATOM 407 CD1 ILE A 28 35.946 -8.137 -11.279 1.00 0.00 C ATOM 0 H ILE A 28 37.502 -5.461 -8.215 1.00 0.00 H new ATOM 0 HA ILE A 28 36.111 -4.074 -10.486 1.00 0.00 H new ATOM 0 HB ILE A 28 35.524 -6.699 -9.044 1.00 0.00 H new ATOM 0 HG12 ILE A 28 36.314 -6.113 -11.942 1.00 0.00 H new ATOM 0 HG13 ILE A 28 37.437 -6.675 -10.719 1.00 0.00 H new ATOM 0 HG21 ILE A 28 33.682 -6.910 -10.683 1.00 0.00 H new ATOM 0 HG22 ILE A 28 33.462 -5.471 -9.659 1.00 0.00 H new ATOM 0 HG23 ILE A 28 34.064 -5.295 -11.324 1.00 0.00 H new ATOM 0 HD11 ILE A 28 36.571 -8.578 -12.056 1.00 0.00 H new ATOM 0 HD12 ILE A 28 36.045 -8.716 -10.361 1.00 0.00 H new ATOM 0 HD13 ILE A 28 34.905 -8.145 -11.603 1.00 0.00 H new ATOM 419 N CYS A 29 34.418 -3.011 -9.014 1.00 0.00 N ATOM 420 CA CYS A 29 33.492 -2.284 -8.100 1.00 0.00 C ATOM 421 C CYS A 29 32.319 -3.201 -7.751 1.00 0.00 C ATOM 422 O CYS A 29 31.655 -3.724 -8.624 1.00 0.00 O ATOM 423 CB CYS A 29 32.990 -1.014 -8.821 1.00 0.00 C ATOM 424 SG CYS A 29 33.705 0.456 -8.048 1.00 0.00 S ATOM 0 H CYS A 29 34.426 -2.673 -9.976 1.00 0.00 H new ATOM 0 HA CYS A 29 34.001 -1.998 -7.180 1.00 0.00 H new ATOM 0 HB2 CYS A 29 33.265 -1.051 -9.875 1.00 0.00 H new ATOM 0 HB3 CYS A 29 31.902 -0.966 -8.777 1.00 0.00 H new ATOM 0 HG CYS A 29 32.810 1.397 -7.994 1.00 0.00 H new ATOM 429 N THR A 30 32.057 -3.411 -6.480 1.00 0.00 N ATOM 430 CA THR A 30 30.932 -4.300 -6.078 1.00 0.00 C ATOM 431 C THR A 30 29.859 -3.478 -5.369 1.00 0.00 C ATOM 432 O THR A 30 30.132 -2.762 -4.429 1.00 0.00 O ATOM 433 CB THR A 30 31.474 -5.372 -5.130 1.00 0.00 C ATOM 434 OG1 THR A 30 32.818 -5.647 -5.485 1.00 0.00 O ATOM 435 CG2 THR A 30 30.635 -6.648 -5.251 1.00 0.00 C ATOM 0 H THR A 30 32.579 -3.001 -5.706 1.00 0.00 H new ATOM 0 HA THR A 30 30.493 -4.770 -6.958 1.00 0.00 H new ATOM 0 HB THR A 30 31.423 -5.018 -4.100 1.00 0.00 H new ATOM 0 HG1 THR A 30 32.840 -6.118 -6.344 1.00 0.00 H new ATOM 0 HG21 THR A 30 31.027 -7.407 -4.573 1.00 0.00 H new ATOM 0 HG22 THR A 30 29.600 -6.429 -4.991 1.00 0.00 H new ATOM 0 HG23 THR A 30 30.681 -7.018 -6.275 1.00 0.00 H new ATOM 443 N GLY A 31 28.644 -3.588 -5.810 1.00 0.00 N ATOM 444 CA GLY A 31 27.545 -2.826 -5.153 1.00 0.00 C ATOM 445 C GLY A 31 26.273 -2.894 -6.000 1.00 0.00 C ATOM 446 O GLY A 31 26.114 -3.754 -6.843 1.00 0.00 O ATOM 0 H GLY A 31 28.360 -4.171 -6.597 1.00 0.00 H new ATOM 0 HA2 GLY A 31 27.352 -3.235 -4.161 1.00 0.00 H new ATOM 0 HA3 GLY A 31 27.844 -1.787 -5.017 1.00 0.00 H new ATOM 450 N GLN A 32 25.362 -1.993 -5.767 1.00 0.00 N ATOM 451 CA GLN A 32 24.084 -1.987 -6.539 1.00 0.00 C ATOM 452 C GLN A 32 24.318 -1.349 -7.910 1.00 0.00 C ATOM 453 O GLN A 32 24.086 -1.946 -8.943 1.00 0.00 O ATOM 454 CB GLN A 32 23.055 -1.154 -5.776 1.00 0.00 C ATOM 455 CG GLN A 32 21.682 -1.288 -6.435 1.00 0.00 C ATOM 456 CD GLN A 32 21.169 -2.714 -6.237 1.00 0.00 C ATOM 457 OE1 GLN A 32 21.338 -3.290 -5.179 1.00 0.00 O ATOM 458 NE2 GLN A 32 20.548 -3.313 -7.213 1.00 0.00 N ATOM 0 H GLN A 32 25.446 -1.253 -5.070 1.00 0.00 H new ATOM 0 HA GLN A 32 23.726 -3.009 -6.667 1.00 0.00 H new ATOM 0 HB2 GLN A 32 23.004 -1.485 -4.739 1.00 0.00 H new ATOM 0 HB3 GLN A 32 23.360 -0.108 -5.762 1.00 0.00 H new ATOM 0 HG2 GLN A 32 20.984 -0.573 -5.999 1.00 0.00 H new ATOM 0 HG3 GLN A 32 21.751 -1.057 -7.498 1.00 0.00 H new ATOM 0 HE21 GLN A 32 20.406 -2.830 -8.100 1.00 0.00 H new ATOM 0 HE22 GLN A 32 20.203 -4.265 -7.090 1.00 0.00 H new ATOM 467 N ASP A 33 24.779 -0.130 -7.927 1.00 0.00 N ATOM 468 CA ASP A 33 25.039 0.567 -9.222 1.00 0.00 C ATOM 469 C ASP A 33 26.514 0.389 -9.588 1.00 0.00 C ATOM 470 O ASP A 33 27.018 0.978 -10.525 1.00 0.00 O ATOM 471 CB ASP A 33 24.722 2.058 -9.067 1.00 0.00 C ATOM 472 CG ASP A 33 23.219 2.237 -8.841 1.00 0.00 C ATOM 473 OD1 ASP A 33 22.489 1.288 -9.073 1.00 0.00 O ATOM 474 OD2 ASP A 33 22.823 3.319 -8.440 1.00 0.00 O ATOM 0 H ASP A 33 24.989 0.420 -7.094 1.00 0.00 H new ATOM 0 HA ASP A 33 24.411 0.147 -10.007 1.00 0.00 H new ATOM 0 HB2 ASP A 33 25.279 2.474 -8.228 1.00 0.00 H new ATOM 0 HB3 ASP A 33 25.034 2.602 -9.958 1.00 0.00 H new ATOM 479 N CYS A 34 27.210 -0.422 -8.845 1.00 0.00 N ATOM 480 CA CYS A 34 28.655 -0.647 -9.125 1.00 0.00 C ATOM 481 C CYS A 34 28.814 -1.614 -10.303 1.00 0.00 C ATOM 482 O CYS A 34 27.868 -2.217 -10.774 1.00 0.00 O ATOM 483 CB CYS A 34 29.321 -1.237 -7.866 1.00 0.00 C ATOM 484 SG CYS A 34 30.231 0.058 -6.979 1.00 0.00 S ATOM 0 H CYS A 34 26.838 -0.943 -8.050 1.00 0.00 H new ATOM 0 HA CYS A 34 29.132 0.299 -9.384 1.00 0.00 H new ATOM 0 HB2 CYS A 34 28.563 -1.672 -7.214 1.00 0.00 H new ATOM 0 HB3 CYS A 34 30.000 -2.042 -8.147 1.00 0.00 H new ATOM 0 HG CYS A 34 31.407 0.206 -7.513 1.00 0.00 H new ATOM 489 N GLY A 35 30.017 -1.761 -10.774 1.00 0.00 N ATOM 490 CA GLY A 35 30.281 -2.678 -11.918 1.00 0.00 C ATOM 491 C GLY A 35 31.539 -2.208 -12.655 1.00 0.00 C ATOM 492 O GLY A 35 32.025 -2.861 -13.559 1.00 0.00 O ATOM 0 H GLY A 35 30.840 -1.280 -10.412 1.00 0.00 H new ATOM 0 HA2 GLY A 35 30.414 -3.699 -11.559 1.00 0.00 H new ATOM 0 HA3 GLY A 35 29.428 -2.688 -12.597 1.00 0.00 H new ATOM 496 N LEU A 36 32.067 -1.072 -12.282 1.00 0.00 N ATOM 497 CA LEU A 36 33.284 -0.549 -12.967 1.00 0.00 C ATOM 498 C LEU A 36 34.503 -1.386 -12.592 1.00 0.00 C ATOM 499 O LEU A 36 34.551 -2.020 -11.547 1.00 0.00 O ATOM 500 CB LEU A 36 33.518 0.902 -12.548 1.00 0.00 C ATOM 501 CG LEU A 36 32.255 1.720 -12.826 1.00 0.00 C ATOM 502 CD1 LEU A 36 32.470 3.162 -12.360 1.00 0.00 C ATOM 503 CD2 LEU A 36 31.939 1.704 -14.332 1.00 0.00 C ATOM 0 H LEU A 36 31.707 -0.483 -11.531 1.00 0.00 H new ATOM 0 HA LEU A 36 33.134 -0.604 -14.045 1.00 0.00 H new ATOM 0 HB2 LEU A 36 33.770 0.950 -11.489 1.00 0.00 H new ATOM 0 HB3 LEU A 36 34.363 1.319 -13.096 1.00 0.00 H new ATOM 0 HG LEU A 36 31.417 1.282 -12.283 1.00 0.00 H new ATOM 0 HD11 LEU A 36 31.571 3.746 -12.557 1.00 0.00 H new ATOM 0 HD12 LEU A 36 32.681 3.171 -11.291 1.00 0.00 H new ATOM 0 HD13 LEU A 36 33.311 3.597 -12.900 1.00 0.00 H new ATOM 0 HD21 LEU A 36 31.039 2.289 -14.521 1.00 0.00 H new ATOM 0 HD22 LEU A 36 32.774 2.135 -14.884 1.00 0.00 H new ATOM 0 HD23 LEU A 36 31.780 0.677 -14.660 1.00 0.00 H new ATOM 515 N ALA A 37 35.497 -1.403 -13.450 1.00 0.00 N ATOM 516 CA ALA A 37 36.723 -2.200 -13.169 1.00 0.00 C ATOM 517 C ALA A 37 37.944 -1.298 -13.224 1.00 0.00 C ATOM 518 O ALA A 37 38.061 -0.428 -14.079 1.00 0.00 O ATOM 519 CB ALA A 37 36.852 -3.303 -14.215 1.00 0.00 C ATOM 0 H ALA A 37 35.507 -0.895 -14.335 1.00 0.00 H new ATOM 0 HA ALA A 37 36.652 -2.643 -12.176 1.00 0.00 H new ATOM 0 HB1 ALA A 37 37.748 -3.891 -14.015 1.00 0.00 H new ATOM 0 HB2 ALA A 37 35.976 -3.950 -14.171 1.00 0.00 H new ATOM 0 HB3 ALA A 37 36.924 -2.857 -15.207 1.00 0.00 H new ATOM 525 N TYR A 38 38.861 -1.500 -12.306 1.00 0.00 N ATOM 526 CA TYR A 38 40.106 -0.672 -12.270 1.00 0.00 C ATOM 527 C TYR A 38 41.335 -1.605 -12.330 1.00 0.00 C ATOM 528 O TYR A 38 41.495 -2.466 -11.479 1.00 0.00 O ATOM 529 CB TYR A 38 40.149 0.129 -10.976 1.00 0.00 C ATOM 530 CG TYR A 38 38.815 0.801 -10.773 1.00 0.00 C ATOM 531 CD1 TYR A 38 37.710 0.042 -10.378 1.00 0.00 C ATOM 532 CD2 TYR A 38 38.679 2.177 -10.995 1.00 0.00 C ATOM 533 CE1 TYR A 38 36.471 0.659 -10.189 1.00 0.00 C ATOM 534 CE2 TYR A 38 37.439 2.795 -10.803 1.00 0.00 C ATOM 535 CZ TYR A 38 36.333 2.034 -10.407 1.00 0.00 C ATOM 536 OH TYR A 38 35.111 2.645 -10.219 1.00 0.00 O ATOM 0 H TYR A 38 38.798 -2.209 -11.575 1.00 0.00 H new ATOM 0 HA TYR A 38 40.115 0.010 -13.120 1.00 0.00 H new ATOM 0 HB2 TYR A 38 40.373 -0.526 -10.134 1.00 0.00 H new ATOM 0 HB3 TYR A 38 40.943 0.874 -11.020 1.00 0.00 H new ATOM 0 HD1 TYR A 38 37.814 -1.021 -10.219 1.00 0.00 H new ATOM 0 HD2 TYR A 38 39.530 2.760 -11.314 1.00 0.00 H new ATOM 0 HE1 TYR A 38 35.619 0.074 -9.874 1.00 0.00 H new ATOM 0 HE2 TYR A 38 37.335 3.858 -10.960 1.00 0.00 H new ATOM 0 HH TYR A 38 34.572 2.114 -9.596 1.00 0.00 H new ATOM 546 N PRO A 39 42.191 -1.453 -13.319 1.00 0.00 N ATOM 547 CA PRO A 39 43.408 -2.305 -13.467 1.00 0.00 C ATOM 548 C PRO A 39 44.530 -1.912 -12.500 1.00 0.00 C ATOM 549 O PRO A 39 44.552 -0.829 -11.944 1.00 0.00 O ATOM 550 CB PRO A 39 43.826 -2.080 -14.926 1.00 0.00 C ATOM 551 CG PRO A 39 43.363 -0.697 -15.249 1.00 0.00 C ATOM 552 CD PRO A 39 42.103 -0.459 -14.410 1.00 0.00 C ATOM 0 HA PRO A 39 43.205 -3.349 -13.230 1.00 0.00 H new ATOM 0 HB2 PRO A 39 44.905 -2.174 -15.047 1.00 0.00 H new ATOM 0 HB3 PRO A 39 43.366 -2.815 -15.587 1.00 0.00 H new ATOM 0 HG2 PRO A 39 44.133 0.037 -15.011 1.00 0.00 H new ATOM 0 HG3 PRO A 39 43.146 -0.598 -16.313 1.00 0.00 H new ATOM 0 HD2 PRO A 39 42.073 0.558 -14.019 1.00 0.00 H new ATOM 0 HD3 PRO A 39 41.199 -0.599 -15.003 1.00 0.00 H new ATOM 560 N VAL A 40 45.470 -2.797 -12.293 1.00 0.00 N ATOM 561 CA VAL A 40 46.603 -2.500 -11.370 1.00 0.00 C ATOM 562 C VAL A 40 47.838 -2.146 -12.187 1.00 0.00 C ATOM 563 O VAL A 40 48.197 -2.833 -13.125 1.00 0.00 O ATOM 564 CB VAL A 40 46.891 -3.725 -10.507 1.00 0.00 C ATOM 565 CG1 VAL A 40 48.185 -3.507 -9.717 1.00 0.00 C ATOM 566 CG2 VAL A 40 45.727 -3.937 -9.541 1.00 0.00 C ATOM 0 H VAL A 40 45.501 -3.719 -12.728 1.00 0.00 H new ATOM 0 HA VAL A 40 46.341 -1.660 -10.726 1.00 0.00 H new ATOM 0 HB VAL A 40 47.006 -4.604 -11.142 1.00 0.00 H new ATOM 0 HG11 VAL A 40 48.388 -4.384 -9.102 1.00 0.00 H new ATOM 0 HG12 VAL A 40 49.012 -3.351 -10.409 1.00 0.00 H new ATOM 0 HG13 VAL A 40 48.077 -2.631 -9.077 1.00 0.00 H new ATOM 0 HG21 VAL A 40 45.924 -4.811 -8.920 1.00 0.00 H new ATOM 0 HG22 VAL A 40 45.616 -3.058 -8.906 1.00 0.00 H new ATOM 0 HG23 VAL A 40 44.809 -4.094 -10.107 1.00 0.00 H new ATOM 576 N ARG A 41 48.495 -1.067 -11.842 1.00 0.00 N ATOM 577 CA ARG A 41 49.711 -0.648 -12.601 1.00 0.00 C ATOM 578 C ARG A 41 50.966 -0.993 -11.802 1.00 0.00 C ATOM 579 O ARG A 41 51.318 -0.332 -10.846 1.00 0.00 O ATOM 580 CB ARG A 41 49.642 0.862 -12.841 1.00 0.00 C ATOM 581 CG ARG A 41 48.379 1.208 -13.649 1.00 0.00 C ATOM 582 CD ARG A 41 48.627 0.971 -15.143 1.00 0.00 C ATOM 583 NE ARG A 41 47.404 1.339 -15.915 1.00 0.00 N ATOM 584 CZ ARG A 41 47.167 2.583 -16.213 1.00 0.00 C ATOM 585 NH1 ARG A 41 47.986 3.521 -15.821 1.00 0.00 N ATOM 586 NH2 ARG A 41 46.108 2.889 -16.904 1.00 0.00 N ATOM 0 H ARG A 41 48.240 -0.457 -11.065 1.00 0.00 H new ATOM 0 HA ARG A 41 49.752 -1.172 -13.556 1.00 0.00 H new ATOM 0 HB2 ARG A 41 49.630 1.390 -11.888 1.00 0.00 H new ATOM 0 HB3 ARG A 41 50.530 1.194 -13.378 1.00 0.00 H new ATOM 0 HG2 ARG A 41 47.542 0.597 -13.310 1.00 0.00 H new ATOM 0 HG3 ARG A 41 48.103 2.249 -13.479 1.00 0.00 H new ATOM 0 HD2 ARG A 41 49.476 1.566 -15.480 1.00 0.00 H new ATOM 0 HD3 ARG A 41 48.880 -0.074 -15.319 1.00 0.00 H new ATOM 0 HE ARG A 41 46.752 0.613 -16.210 1.00 0.00 H new ATOM 0 HH11 ARG A 41 48.816 3.280 -15.279 1.00 0.00 H new ATOM 0 HH12 ARG A 41 47.796 4.495 -16.057 1.00 0.00 H new ATOM 0 HH21 ARG A 41 45.469 2.155 -17.209 1.00 0.00 H new ATOM 0 HH22 ARG A 41 45.917 3.863 -17.141 1.00 0.00 H new ATOM 600 N ASP A 42 51.648 -2.024 -12.209 1.00 0.00 N ATOM 601 CA ASP A 42 52.896 -2.432 -11.508 1.00 0.00 C ATOM 602 C ASP A 42 52.626 -2.600 -10.011 1.00 0.00 C ATOM 603 O ASP A 42 53.435 -2.259 -9.170 1.00 0.00 O ATOM 604 CB ASP A 42 53.977 -1.376 -11.739 1.00 0.00 C ATOM 605 CG ASP A 42 55.327 -1.926 -11.282 1.00 0.00 C ATOM 606 OD1 ASP A 42 55.329 -2.919 -10.574 1.00 0.00 O ATOM 607 OD2 ASP A 42 56.335 -1.349 -11.654 1.00 0.00 O ATOM 0 H ASP A 42 51.392 -2.608 -13.005 1.00 0.00 H new ATOM 0 HA ASP A 42 53.240 -3.387 -11.906 1.00 0.00 H new ATOM 0 HB2 ASP A 42 54.019 -1.107 -12.795 1.00 0.00 H new ATOM 0 HB3 ASP A 42 53.737 -0.467 -11.188 1.00 0.00 H new ATOM 612 N GLY A 43 51.487 -3.136 -9.670 1.00 0.00 N ATOM 613 CA GLY A 43 51.151 -3.336 -8.232 1.00 0.00 C ATOM 614 C GLY A 43 50.510 -2.071 -7.676 1.00 0.00 C ATOM 615 O GLY A 43 50.285 -1.948 -6.487 1.00 0.00 O ATOM 0 H GLY A 43 50.772 -3.445 -10.328 1.00 0.00 H new ATOM 0 HA2 GLY A 43 50.470 -4.180 -8.121 1.00 0.00 H new ATOM 0 HA3 GLY A 43 52.052 -3.577 -7.668 1.00 0.00 H new ATOM 619 N ILE A 44 50.222 -1.116 -8.521 1.00 0.00 N ATOM 620 CA ILE A 44 49.599 0.156 -8.051 1.00 0.00 C ATOM 621 C ILE A 44 48.157 0.243 -8.582 1.00 0.00 C ATOM 622 O ILE A 44 47.943 0.584 -9.732 1.00 0.00 O ATOM 623 CB ILE A 44 50.400 1.340 -8.590 1.00 0.00 C ATOM 624 CG1 ILE A 44 51.884 1.132 -8.274 1.00 0.00 C ATOM 625 CG2 ILE A 44 49.910 2.623 -7.912 1.00 0.00 C ATOM 626 CD1 ILE A 44 52.713 2.219 -8.954 1.00 0.00 C ATOM 0 H ILE A 44 50.393 -1.164 -9.525 1.00 0.00 H new ATOM 0 HA ILE A 44 49.594 0.178 -6.961 1.00 0.00 H new ATOM 0 HB ILE A 44 50.266 1.419 -9.669 1.00 0.00 H new ATOM 0 HG12 ILE A 44 52.044 1.161 -7.196 1.00 0.00 H new ATOM 0 HG13 ILE A 44 52.204 0.148 -8.618 1.00 0.00 H new ATOM 0 HG21 ILE A 44 50.476 3.474 -8.291 1.00 0.00 H new ATOM 0 HG22 ILE A 44 48.851 2.767 -8.128 1.00 0.00 H new ATOM 0 HG23 ILE A 44 50.053 2.543 -6.834 1.00 0.00 H new ATOM 0 HD11 ILE A 44 53.768 2.067 -8.727 1.00 0.00 H new ATOM 0 HD12 ILE A 44 52.563 2.169 -10.033 1.00 0.00 H new ATOM 0 HD13 ILE A 44 52.400 3.197 -8.589 1.00 0.00 H new ATOM 638 N PRO A 45 47.173 -0.053 -7.756 1.00 0.00 N ATOM 639 CA PRO A 45 45.735 0.016 -8.158 1.00 0.00 C ATOM 640 C PRO A 45 45.364 1.386 -8.736 1.00 0.00 C ATOM 641 O PRO A 45 45.800 2.418 -8.261 1.00 0.00 O ATOM 642 CB PRO A 45 44.972 -0.247 -6.848 1.00 0.00 C ATOM 643 CG PRO A 45 45.923 -1.032 -6.006 1.00 0.00 C ATOM 644 CD PRO A 45 47.318 -0.523 -6.366 1.00 0.00 C ATOM 0 HA PRO A 45 45.498 -0.700 -8.945 1.00 0.00 H new ATOM 0 HB2 PRO A 45 44.689 0.686 -6.361 1.00 0.00 H new ATOM 0 HB3 PRO A 45 44.052 -0.803 -7.030 1.00 0.00 H new ATOM 0 HG2 PRO A 45 45.716 -0.888 -4.945 1.00 0.00 H new ATOM 0 HG3 PRO A 45 45.833 -2.100 -6.206 1.00 0.00 H new ATOM 0 HD2 PRO A 45 47.634 0.282 -5.702 1.00 0.00 H new ATOM 0 HD3 PRO A 45 48.065 -1.313 -6.287 1.00 0.00 H new ATOM 652 N VAL A 46 44.564 1.404 -9.766 1.00 0.00 N ATOM 653 CA VAL A 46 44.169 2.701 -10.379 1.00 0.00 C ATOM 654 C VAL A 46 42.906 3.225 -9.697 1.00 0.00 C ATOM 655 O VAL A 46 41.875 2.580 -9.681 1.00 0.00 O ATOM 656 CB VAL A 46 43.894 2.482 -11.863 1.00 0.00 C ATOM 657 CG1 VAL A 46 43.386 3.779 -12.488 1.00 0.00 C ATOM 658 CG2 VAL A 46 45.191 2.052 -12.552 1.00 0.00 C ATOM 0 H VAL A 46 44.167 0.576 -10.209 1.00 0.00 H new ATOM 0 HA VAL A 46 44.971 3.428 -10.255 1.00 0.00 H new ATOM 0 HB VAL A 46 43.138 1.707 -11.986 1.00 0.00 H new ATOM 0 HG11 VAL A 46 43.190 3.620 -13.548 1.00 0.00 H new ATOM 0 HG12 VAL A 46 42.466 4.086 -11.991 1.00 0.00 H new ATOM 0 HG13 VAL A 46 44.139 4.558 -12.371 1.00 0.00 H new ATOM 0 HG21 VAL A 46 45.003 1.893 -13.614 1.00 0.00 H new ATOM 0 HG22 VAL A 46 45.944 2.831 -12.429 1.00 0.00 H new ATOM 0 HG23 VAL A 46 45.551 1.126 -12.105 1.00 0.00 H new ATOM 668 N LEU A 47 42.982 4.403 -9.136 1.00 0.00 N ATOM 669 CA LEU A 47 41.802 5.009 -8.449 1.00 0.00 C ATOM 670 C LEU A 47 41.296 6.178 -9.290 1.00 0.00 C ATOM 671 O LEU A 47 40.656 7.088 -8.795 1.00 0.00 O ATOM 672 CB LEU A 47 42.232 5.512 -7.071 1.00 0.00 C ATOM 673 CG LEU A 47 42.956 4.384 -6.327 1.00 0.00 C ATOM 674 CD1 LEU A 47 43.385 4.878 -4.943 1.00 0.00 C ATOM 675 CD2 LEU A 47 42.018 3.172 -6.184 1.00 0.00 C ATOM 0 H LEU A 47 43.823 4.979 -9.124 1.00 0.00 H new ATOM 0 HA LEU A 47 41.009 4.270 -8.332 1.00 0.00 H new ATOM 0 HB2 LEU A 47 42.889 6.376 -7.174 1.00 0.00 H new ATOM 0 HB3 LEU A 47 41.362 5.839 -6.502 1.00 0.00 H new ATOM 0 HG LEU A 47 43.840 4.085 -6.891 1.00 0.00 H new ATOM 0 HD11 LEU A 47 43.900 4.076 -4.414 1.00 0.00 H new ATOM 0 HD12 LEU A 47 44.056 5.730 -5.053 1.00 0.00 H new ATOM 0 HD13 LEU A 47 42.505 5.180 -4.376 1.00 0.00 H new ATOM 0 HD21 LEU A 47 42.535 2.372 -5.655 1.00 0.00 H new ATOM 0 HD22 LEU A 47 41.130 3.463 -5.623 1.00 0.00 H new ATOM 0 HD23 LEU A 47 41.723 2.821 -7.173 1.00 0.00 H new ATOM 687 N LEU A 48 41.583 6.165 -10.567 1.00 0.00 N ATOM 688 CA LEU A 48 41.134 7.281 -11.455 1.00 0.00 C ATOM 689 C LEU A 48 39.881 6.863 -12.223 1.00 0.00 C ATOM 690 O LEU A 48 39.833 5.846 -12.890 1.00 0.00 O ATOM 691 CB LEU A 48 42.265 7.635 -12.433 1.00 0.00 C ATOM 692 CG LEU A 48 43.248 8.611 -11.758 1.00 0.00 C ATOM 693 CD1 LEU A 48 42.576 9.991 -11.523 1.00 0.00 C ATOM 694 CD2 LEU A 48 43.713 8.009 -10.419 1.00 0.00 C ATOM 0 H LEU A 48 42.110 5.428 -11.034 1.00 0.00 H new ATOM 0 HA LEU A 48 40.894 8.156 -10.851 1.00 0.00 H new ATOM 0 HB2 LEU A 48 42.789 6.730 -12.741 1.00 0.00 H new ATOM 0 HB3 LEU A 48 41.851 8.086 -13.335 1.00 0.00 H new ATOM 0 HG LEU A 48 44.108 8.763 -12.410 1.00 0.00 H new ATOM 0 HD11 LEU A 48 43.287 10.665 -11.046 1.00 0.00 H new ATOM 0 HD12 LEU A 48 42.263 10.411 -12.479 1.00 0.00 H new ATOM 0 HD13 LEU A 48 41.705 9.867 -10.879 1.00 0.00 H new ATOM 0 HD21 LEU A 48 44.409 8.694 -9.935 1.00 0.00 H new ATOM 0 HD22 LEU A 48 42.850 7.851 -9.772 1.00 0.00 H new ATOM 0 HD23 LEU A 48 44.209 7.056 -10.601 1.00 0.00 H new ATOM 706 N VAL A 49 38.861 7.661 -12.124 1.00 0.00 N ATOM 707 CA VAL A 49 37.589 7.358 -12.830 1.00 0.00 C ATOM 708 C VAL A 49 37.817 7.415 -14.341 1.00 0.00 C ATOM 709 O VAL A 49 37.321 6.598 -15.092 1.00 0.00 O ATOM 710 CB VAL A 49 36.535 8.389 -12.436 1.00 0.00 C ATOM 711 CG1 VAL A 49 35.279 8.180 -13.281 1.00 0.00 C ATOM 712 CG2 VAL A 49 36.189 8.224 -10.953 1.00 0.00 C ATOM 0 H VAL A 49 38.853 8.522 -11.577 1.00 0.00 H new ATOM 0 HA VAL A 49 37.247 6.361 -12.553 1.00 0.00 H new ATOM 0 HB VAL A 49 36.925 9.392 -12.607 1.00 0.00 H new ATOM 0 HG11 VAL A 49 34.525 8.916 -13.001 1.00 0.00 H new ATOM 0 HG12 VAL A 49 35.526 8.298 -14.336 1.00 0.00 H new ATOM 0 HG13 VAL A 49 34.888 7.177 -13.110 1.00 0.00 H new ATOM 0 HG21 VAL A 49 35.436 8.960 -10.671 1.00 0.00 H new ATOM 0 HG22 VAL A 49 35.799 7.221 -10.780 1.00 0.00 H new ATOM 0 HG23 VAL A 49 37.086 8.373 -10.351 1.00 0.00 H new ATOM 722 N ASP A 50 38.553 8.386 -14.795 1.00 0.00 N ATOM 723 CA ASP A 50 38.806 8.516 -16.259 1.00 0.00 C ATOM 724 C ASP A 50 39.533 7.271 -16.772 1.00 0.00 C ATOM 725 O ASP A 50 39.328 6.829 -17.886 1.00 0.00 O ATOM 726 CB ASP A 50 39.676 9.747 -16.512 1.00 0.00 C ATOM 727 CG ASP A 50 39.899 9.917 -18.015 1.00 0.00 C ATOM 728 OD1 ASP A 50 39.474 9.049 -18.761 1.00 0.00 O ATOM 729 OD2 ASP A 50 40.486 10.916 -18.398 1.00 0.00 O ATOM 0 H ASP A 50 38.994 9.100 -14.215 1.00 0.00 H new ATOM 0 HA ASP A 50 37.855 8.620 -16.782 1.00 0.00 H new ATOM 0 HB2 ASP A 50 39.195 10.635 -16.103 1.00 0.00 H new ATOM 0 HB3 ASP A 50 40.633 9.639 -16.002 1.00 0.00 H new ATOM 734 N GLU A 51 40.389 6.699 -15.974 1.00 0.00 N ATOM 735 CA GLU A 51 41.131 5.482 -16.422 1.00 0.00 C ATOM 736 C GLU A 51 40.300 4.236 -16.097 1.00 0.00 C ATOM 737 O GLU A 51 40.590 3.143 -16.545 1.00 0.00 O ATOM 738 CB GLU A 51 42.458 5.409 -15.668 1.00 0.00 C ATOM 739 CG GLU A 51 43.351 6.576 -16.095 1.00 0.00 C ATOM 740 CD GLU A 51 44.661 6.541 -15.304 1.00 0.00 C ATOM 741 OE1 GLU A 51 44.830 5.631 -14.511 1.00 0.00 O ATOM 742 OE2 GLU A 51 45.474 7.430 -15.507 1.00 0.00 O ATOM 0 H GLU A 51 40.609 7.019 -15.031 1.00 0.00 H new ATOM 0 HA GLU A 51 41.313 5.531 -17.496 1.00 0.00 H new ATOM 0 HB2 GLU A 51 42.281 5.447 -14.593 1.00 0.00 H new ATOM 0 HB3 GLU A 51 42.955 4.461 -15.876 1.00 0.00 H new ATOM 0 HG2 GLU A 51 43.559 6.515 -17.163 1.00 0.00 H new ATOM 0 HG3 GLU A 51 42.837 7.522 -15.923 1.00 0.00 H new ATOM 749 N ALA A 52 39.263 4.394 -15.323 1.00 0.00 N ATOM 750 CA ALA A 52 38.412 3.219 -14.968 1.00 0.00 C ATOM 751 C ALA A 52 37.887 2.551 -16.236 1.00 0.00 C ATOM 752 O ALA A 52 37.630 3.199 -17.235 1.00 0.00 O ATOM 753 CB ALA A 52 37.231 3.686 -14.119 1.00 0.00 C ATOM 0 H ALA A 52 38.966 5.283 -14.920 1.00 0.00 H new ATOM 0 HA ALA A 52 39.011 2.502 -14.407 1.00 0.00 H new ATOM 0 HB1 ALA A 52 36.609 2.830 -13.859 1.00 0.00 H new ATOM 0 HB2 ALA A 52 37.601 4.156 -13.208 1.00 0.00 H new ATOM 0 HB3 ALA A 52 36.639 4.406 -14.684 1.00 0.00 H new ATOM 759 N ARG A 53 37.731 1.249 -16.202 1.00 0.00 N ATOM 760 CA ARG A 53 37.233 0.509 -17.404 1.00 0.00 C ATOM 761 C ARG A 53 35.851 -0.068 -17.119 1.00 0.00 C ATOM 762 O ARG A 53 35.560 -0.544 -16.028 1.00 0.00 O ATOM 763 CB ARG A 53 38.201 -0.622 -17.730 1.00 0.00 C ATOM 764 CG ARG A 53 37.749 -1.332 -19.006 1.00 0.00 C ATOM 765 CD ARG A 53 38.752 -2.430 -19.363 1.00 0.00 C ATOM 766 NE ARG A 53 38.396 -3.010 -20.692 1.00 0.00 N ATOM 767 CZ ARG A 53 39.112 -3.973 -21.202 1.00 0.00 C ATOM 768 NH1 ARG A 53 40.141 -4.445 -20.553 1.00 0.00 N ATOM 769 NH2 ARG A 53 38.794 -4.469 -22.367 1.00 0.00 N ATOM 0 H ARG A 53 37.928 0.665 -15.389 1.00 0.00 H new ATOM 0 HA ARG A 53 37.166 1.192 -18.251 1.00 0.00 H new ATOM 0 HB2 ARG A 53 39.208 -0.226 -17.859 1.00 0.00 H new ATOM 0 HB3 ARG A 53 38.241 -1.330 -16.902 1.00 0.00 H new ATOM 0 HG2 ARG A 53 36.758 -1.763 -18.863 1.00 0.00 H new ATOM 0 HG3 ARG A 53 37.671 -0.616 -19.824 1.00 0.00 H new ATOM 0 HD2 ARG A 53 39.762 -2.021 -19.391 1.00 0.00 H new ATOM 0 HD3 ARG A 53 38.744 -3.208 -18.600 1.00 0.00 H new ATOM 0 HE ARG A 53 37.589 -2.651 -21.203 1.00 0.00 H new ATOM 0 HH11 ARG A 53 40.389 -4.061 -19.641 1.00 0.00 H new ATOM 0 HH12 ARG A 53 40.697 -5.198 -20.957 1.00 0.00 H new ATOM 0 HH21 ARG A 53 37.988 -4.103 -22.874 1.00 0.00 H new ATOM 0 HH22 ARG A 53 39.351 -5.222 -22.770 1.00 0.00 H new ATOM 783 N ARG A 54 34.986 -0.016 -18.098 1.00 0.00 N ATOM 784 CA ARG A 54 33.607 -0.544 -17.915 1.00 0.00 C ATOM 785 C ARG A 54 33.588 -2.045 -18.245 1.00 0.00 C ATOM 786 O ARG A 54 34.398 -2.529 -19.006 1.00 0.00 O ATOM 787 CB ARG A 54 32.650 0.212 -18.856 1.00 0.00 C ATOM 788 CG ARG A 54 32.106 1.454 -18.145 1.00 0.00 C ATOM 789 CD ARG A 54 31.236 2.262 -19.109 1.00 0.00 C ATOM 790 NE ARG A 54 29.964 1.522 -19.368 1.00 0.00 N ATOM 791 CZ ARG A 54 29.022 2.069 -20.081 1.00 0.00 C ATOM 792 NH1 ARG A 54 29.186 3.264 -20.580 1.00 0.00 N ATOM 793 NH2 ARG A 54 27.911 1.421 -20.299 1.00 0.00 N ATOM 0 H ARG A 54 35.179 0.372 -19.021 1.00 0.00 H new ATOM 0 HA ARG A 54 33.288 -0.401 -16.883 1.00 0.00 H new ATOM 0 HB2 ARG A 54 33.173 0.502 -19.767 1.00 0.00 H new ATOM 0 HB3 ARG A 54 31.828 -0.438 -19.154 1.00 0.00 H new ATOM 0 HG2 ARG A 54 31.522 1.159 -17.273 1.00 0.00 H new ATOM 0 HG3 ARG A 54 32.931 2.068 -17.783 1.00 0.00 H new ATOM 0 HD2 ARG A 54 31.019 3.243 -18.686 1.00 0.00 H new ATOM 0 HD3 ARG A 54 31.769 2.429 -20.045 1.00 0.00 H new ATOM 0 HE ARG A 54 29.833 0.586 -18.985 1.00 0.00 H new ATOM 0 HH11 ARG A 54 30.054 3.772 -20.412 1.00 0.00 H new ATOM 0 HH12 ARG A 54 28.446 3.690 -21.138 1.00 0.00 H new ATOM 0 HH21 ARG A 54 27.781 0.487 -19.911 1.00 0.00 H new ATOM 0 HH22 ARG A 54 27.172 1.849 -20.857 1.00 0.00 H new ATOM 807 N PRO A 55 32.661 -2.768 -17.667 1.00 0.00 N ATOM 808 CA PRO A 55 32.523 -4.236 -17.893 1.00 0.00 C ATOM 809 C PRO A 55 32.181 -4.583 -19.349 1.00 0.00 C ATOM 810 O PRO A 55 31.446 -3.883 -20.021 1.00 0.00 O ATOM 811 CB PRO A 55 31.384 -4.653 -16.939 1.00 0.00 C ATOM 812 CG PRO A 55 30.624 -3.395 -16.659 1.00 0.00 C ATOM 813 CD PRO A 55 31.643 -2.263 -16.730 1.00 0.00 C ATOM 0 HA PRO A 55 33.458 -4.762 -17.701 1.00 0.00 H new ATOM 0 HB2 PRO A 55 30.743 -5.406 -17.397 1.00 0.00 H new ATOM 0 HB3 PRO A 55 31.779 -5.087 -16.020 1.00 0.00 H new ATOM 0 HG2 PRO A 55 29.828 -3.250 -17.389 1.00 0.00 H new ATOM 0 HG3 PRO A 55 30.153 -3.434 -15.677 1.00 0.00 H new ATOM 0 HD2 PRO A 55 31.191 -1.339 -17.090 1.00 0.00 H new ATOM 0 HD3 PRO A 55 32.071 -2.048 -15.751 1.00 0.00 H new