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 107:sc= -0.49 USER MOD Set 1.2: A 16 CYS SG : rot -88:sc= -0.374 USER MOD Set 1.3: A 29 CYS SG : rot 141:sc= 0.149 USER MOD Set 1.4: A 34 CYS SG : rot 167:sc= -3.59! USER MOD Set 1.5: A 38 TYR OH : rot 180:sc= -0.427 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 30 THR OG1 : rot -71:sc= -0.743 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 176 N ALA A 12 36.436 1.366 -0.362 1.00 0.00 N ATOM 177 CA ALA A 12 35.285 2.236 -0.732 1.00 0.00 C ATOM 178 C ALA A 12 35.455 2.705 -2.171 1.00 0.00 C ATOM 179 O ALA A 12 36.555 2.930 -2.635 1.00 0.00 O ATOM 180 CB ALA A 12 35.241 3.447 0.199 1.00 0.00 C ATOM 0 HA ALA A 12 34.355 1.675 -0.637 1.00 0.00 H new ATOM 0 HB1 ALA A 12 34.399 4.084 -0.072 1.00 0.00 H new ATOM 0 HB2 ALA A 12 35.125 3.110 1.229 1.00 0.00 H new ATOM 0 HB3 ALA A 12 36.168 4.012 0.105 1.00 0.00 H new ATOM 186 N CYS A 13 34.374 2.850 -2.884 1.00 0.00 N ATOM 187 CA CYS A 13 34.471 3.300 -4.300 1.00 0.00 C ATOM 188 C CYS A 13 34.310 4.833 -4.361 1.00 0.00 C ATOM 189 O CYS A 13 33.482 5.392 -3.666 1.00 0.00 O ATOM 190 CB CYS A 13 33.351 2.636 -5.106 1.00 0.00 C ATOM 191 SG CYS A 13 33.104 3.527 -6.667 1.00 0.00 S ATOM 0 H CYS A 13 33.427 2.676 -2.547 1.00 0.00 H new ATOM 0 HA CYS A 13 35.440 3.023 -4.714 1.00 0.00 H new ATOM 0 HB2 CYS A 13 33.604 1.595 -5.307 1.00 0.00 H new ATOM 0 HB3 CYS A 13 32.427 2.634 -4.528 1.00 0.00 H new ATOM 0 HG CYS A 13 33.572 2.817 -7.650 1.00 0.00 H new ATOM 196 N PRO A 14 35.076 5.513 -5.194 1.00 0.00 N ATOM 197 CA PRO A 14 34.975 6.999 -5.330 1.00 0.00 C ATOM 198 C PRO A 14 33.643 7.420 -5.975 1.00 0.00 C ATOM 199 O PRO A 14 33.567 8.399 -6.693 1.00 0.00 O ATOM 200 CB PRO A 14 36.175 7.377 -6.222 1.00 0.00 C ATOM 201 CG PRO A 14 36.528 6.127 -6.972 1.00 0.00 C ATOM 202 CD PRO A 14 36.112 4.952 -6.085 1.00 0.00 C ATOM 0 HA PRO A 14 34.996 7.505 -4.365 1.00 0.00 H new ATOM 0 HB2 PRO A 14 35.916 8.185 -6.906 1.00 0.00 H new ATOM 0 HB3 PRO A 14 37.016 7.725 -5.622 1.00 0.00 H new ATOM 0 HG2 PRO A 14 36.010 6.091 -7.930 1.00 0.00 H new ATOM 0 HG3 PRO A 14 37.596 6.092 -7.185 1.00 0.00 H new ATOM 0 HD2 PRO A 14 35.721 4.125 -6.678 1.00 0.00 H new ATOM 0 HD3 PRO A 14 36.957 4.564 -5.517 1.00 0.00 H new ATOM 210 N ALA A 15 32.593 6.681 -5.719 1.00 0.00 N ATOM 211 CA ALA A 15 31.263 7.024 -6.307 1.00 0.00 C ATOM 212 C ALA A 15 30.159 6.484 -5.399 1.00 0.00 C ATOM 213 O ALA A 15 29.524 7.220 -4.669 1.00 0.00 O ATOM 214 CB ALA A 15 31.138 6.375 -7.685 1.00 0.00 C ATOM 0 H ALA A 15 32.600 5.851 -5.125 1.00 0.00 H new ATOM 0 HA ALA A 15 31.171 8.106 -6.399 1.00 0.00 H new ATOM 0 HB1 ALA A 15 30.169 6.623 -8.117 1.00 0.00 H new ATOM 0 HB2 ALA A 15 31.931 6.745 -8.335 1.00 0.00 H new ATOM 0 HB3 ALA A 15 31.225 5.293 -7.587 1.00 0.00 H new ATOM 220 N CYS A 16 29.928 5.200 -5.441 1.00 0.00 N ATOM 221 CA CYS A 16 28.868 4.599 -4.586 1.00 0.00 C ATOM 222 C CYS A 16 29.473 4.246 -3.224 1.00 0.00 C ATOM 223 O CYS A 16 28.836 3.622 -2.399 1.00 0.00 O ATOM 224 CB CYS A 16 28.321 3.339 -5.263 1.00 0.00 C ATOM 225 SG CYS A 16 29.682 2.431 -6.030 1.00 0.00 S ATOM 0 H CYS A 16 30.431 4.540 -6.034 1.00 0.00 H new ATOM 0 HA CYS A 16 28.051 5.307 -4.447 1.00 0.00 H new ATOM 0 HB2 CYS A 16 27.816 2.709 -4.530 1.00 0.00 H new ATOM 0 HB3 CYS A 16 27.580 3.609 -6.015 1.00 0.00 H new ATOM 0 HG CYS A 16 29.864 2.864 -7.242 1.00 0.00 H new ATOM 230 N HIS A 17 30.701 4.638 -2.989 1.00 0.00 N ATOM 231 CA HIS A 17 31.354 4.326 -1.684 1.00 0.00 C ATOM 232 C HIS A 17 31.286 2.822 -1.440 1.00 0.00 C ATOM 233 O HIS A 17 31.552 2.342 -0.355 1.00 0.00 O ATOM 234 CB HIS A 17 30.631 5.072 -0.556 1.00 0.00 C ATOM 235 CG HIS A 17 30.806 6.550 -0.751 1.00 0.00 C ATOM 236 ND1 HIS A 17 29.898 7.316 -1.468 1.00 0.00 N ATOM 237 CD2 HIS A 17 31.786 7.418 -0.338 1.00 0.00 C ATOM 238 CE1 HIS A 17 30.347 8.585 -1.467 1.00 0.00 C ATOM 239 NE2 HIS A 17 31.491 8.698 -0.792 1.00 0.00 N ATOM 0 H HIS A 17 31.279 5.161 -3.647 1.00 0.00 H new ATOM 0 HA HIS A 17 32.396 4.644 -1.707 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.571 4.816 -0.555 1.00 0.00 H new ATOM 0 HB3 HIS A 17 31.033 4.771 0.411 1.00 0.00 H new ATOM 0 HD2 HIS A 17 32.652 7.148 0.249 1.00 0.00 H new ATOM 0 HE1 HIS A 17 29.844 9.408 -1.952 1.00 0.00 H new ATOM 0 HE2 HIS A 17 32.036 9.547 -0.640 1.00 0.00 H new ATOM 247 N ALA A 18 30.929 2.069 -2.441 1.00 0.00 N ATOM 248 CA ALA A 18 30.839 0.596 -2.259 1.00 0.00 C ATOM 249 C ALA A 18 32.253 -0.006 -2.191 1.00 0.00 C ATOM 250 O ALA A 18 33.184 0.521 -2.774 1.00 0.00 O ATOM 251 CB ALA A 18 30.079 -0.012 -3.440 1.00 0.00 C ATOM 0 H ALA A 18 30.696 2.409 -3.374 1.00 0.00 H new ATOM 0 HA ALA A 18 30.312 0.375 -1.331 1.00 0.00 H new ATOM 0 HB1 ALA A 18 30.010 -1.092 -3.311 1.00 0.00 H new ATOM 0 HB2 ALA A 18 29.076 0.413 -3.485 1.00 0.00 H new ATOM 0 HB3 ALA A 18 30.609 0.210 -4.367 1.00 0.00 H new ATOM 257 N PRO A 19 32.413 -1.111 -1.500 1.00 0.00 N ATOM 258 CA PRO A 19 33.732 -1.801 -1.375 1.00 0.00 C ATOM 259 C PRO A 19 34.218 -2.381 -2.717 1.00 0.00 C ATOM 260 O PRO A 19 33.462 -2.518 -3.672 1.00 0.00 O ATOM 261 CB PRO A 19 33.478 -2.912 -0.336 1.00 0.00 C ATOM 262 CG PRO A 19 32.001 -3.152 -0.367 1.00 0.00 C ATOM 263 CD PRO A 19 31.359 -1.819 -0.751 1.00 0.00 C ATOM 0 HA PRO A 19 34.523 -1.115 -1.071 1.00 0.00 H new ATOM 0 HB2 PRO A 19 34.029 -3.818 -0.587 1.00 0.00 H new ATOM 0 HB3 PRO A 19 33.806 -2.604 0.657 1.00 0.00 H new ATOM 0 HG2 PRO A 19 31.748 -3.928 -1.089 1.00 0.00 H new ATOM 0 HG3 PRO A 19 31.642 -3.491 0.604 1.00 0.00 H new ATOM 0 HD2 PRO A 19 30.468 -1.967 -1.361 1.00 0.00 H new ATOM 0 HD3 PRO A 19 31.051 -1.257 0.131 1.00 0.00 H new ATOM 271 N LEU A 20 35.486 -2.696 -2.791 1.00 0.00 N ATOM 272 CA LEU A 20 36.068 -3.245 -4.050 1.00 0.00 C ATOM 273 C LEU A 20 36.387 -4.720 -3.853 1.00 0.00 C ATOM 274 O LEU A 20 36.722 -5.153 -2.768 1.00 0.00 O ATOM 275 CB LEU A 20 37.359 -2.495 -4.369 1.00 0.00 C ATOM 276 CG LEU A 20 37.090 -0.988 -4.349 1.00 0.00 C ATOM 277 CD1 LEU A 20 38.384 -0.237 -4.660 1.00 0.00 C ATOM 278 CD2 LEU A 20 36.025 -0.633 -5.393 1.00 0.00 C ATOM 0 H LEU A 20 36.149 -2.594 -2.023 1.00 0.00 H new ATOM 0 HA LEU A 20 35.357 -3.127 -4.868 1.00 0.00 H new ATOM 0 HB2 LEU A 20 38.129 -2.748 -3.640 1.00 0.00 H new ATOM 0 HB3 LEU A 20 37.735 -2.795 -5.347 1.00 0.00 H new ATOM 0 HG LEU A 20 36.729 -0.700 -3.361 1.00 0.00 H new ATOM 0 HD11 LEU A 20 38.194 0.836 -4.646 1.00 0.00 H new ATOM 0 HD12 LEU A 20 39.136 -0.482 -3.910 1.00 0.00 H new ATOM 0 HD13 LEU A 20 38.746 -0.529 -5.646 1.00 0.00 H new ATOM 0 HD21 LEU A 20 35.839 0.441 -5.373 1.00 0.00 H new ATOM 0 HD22 LEU A 20 36.376 -0.922 -6.384 1.00 0.00 H new ATOM 0 HD23 LEU A 20 35.101 -1.165 -5.166 1.00 0.00 H new ATOM 290 N GLU A 21 36.284 -5.491 -4.903 1.00 0.00 N ATOM 291 CA GLU A 21 36.578 -6.948 -4.810 1.00 0.00 C ATOM 292 C GLU A 21 37.834 -7.253 -5.621 1.00 0.00 C ATOM 293 O GLU A 21 37.996 -6.784 -6.737 1.00 0.00 O ATOM 294 CB GLU A 21 35.400 -7.736 -5.377 1.00 0.00 C ATOM 295 CG GLU A 21 35.668 -9.232 -5.211 1.00 0.00 C ATOM 296 CD GLU A 21 34.454 -10.025 -5.693 1.00 0.00 C ATOM 297 OE1 GLU A 21 33.401 -9.426 -5.845 1.00 0.00 O ATOM 298 OE2 GLU A 21 34.597 -11.218 -5.901 1.00 0.00 O ATOM 0 H GLU A 21 36.006 -5.168 -5.830 1.00 0.00 H new ATOM 0 HA GLU A 21 36.735 -7.231 -3.769 1.00 0.00 H new ATOM 0 HB2 GLU A 21 34.480 -7.460 -4.861 1.00 0.00 H new ATOM 0 HB3 GLU A 21 35.259 -7.495 -6.431 1.00 0.00 H new ATOM 0 HG2 GLU A 21 36.552 -9.519 -5.780 1.00 0.00 H new ATOM 0 HG3 GLU A 21 35.874 -9.461 -4.165 1.00 0.00 H new ATOM 305 N GLU A 22 38.724 -8.027 -5.054 1.00 0.00 N ATOM 306 CA GLU A 22 39.989 -8.373 -5.754 1.00 0.00 C ATOM 307 C GLU A 22 39.758 -9.559 -6.683 1.00 0.00 C ATOM 308 O GLU A 22 39.288 -10.600 -6.265 1.00 0.00 O ATOM 309 CB GLU A 22 41.044 -8.748 -4.712 1.00 0.00 C ATOM 310 CG GLU A 22 41.421 -7.501 -3.915 1.00 0.00 C ATOM 311 CD GLU A 22 42.400 -7.868 -2.801 1.00 0.00 C ATOM 312 OE1 GLU A 22 42.744 -9.033 -2.699 1.00 0.00 O ATOM 313 OE2 GLU A 22 42.791 -6.973 -2.070 1.00 0.00 O ATOM 0 H GLU A 22 38.623 -8.436 -4.125 1.00 0.00 H new ATOM 0 HA GLU A 22 40.327 -7.519 -6.340 1.00 0.00 H new ATOM 0 HB2 GLU A 22 40.657 -9.518 -4.045 1.00 0.00 H new ATOM 0 HB3 GLU A 22 41.925 -9.163 -5.201 1.00 0.00 H new ATOM 0 HG2 GLU A 22 41.870 -6.760 -4.576 1.00 0.00 H new ATOM 0 HG3 GLU A 22 40.526 -7.048 -3.489 1.00 0.00 H new ATOM 320 N ARG A 23 40.096 -9.416 -7.941 1.00 0.00 N ATOM 321 CA ARG A 23 39.912 -10.540 -8.905 1.00 0.00 C ATOM 322 C ARG A 23 41.192 -10.720 -9.716 1.00 0.00 C ATOM 323 O ARG A 23 41.595 -9.841 -10.459 1.00 0.00 O ATOM 324 CB ARG A 23 38.743 -10.224 -9.839 1.00 0.00 C ATOM 325 CG ARG A 23 38.514 -11.405 -10.785 1.00 0.00 C ATOM 326 CD ARG A 23 37.297 -11.129 -11.667 1.00 0.00 C ATOM 327 NE ARG A 23 36.067 -11.129 -10.823 1.00 0.00 N ATOM 328 CZ ARG A 23 34.900 -10.898 -11.362 1.00 0.00 C ATOM 329 NH1 ARG A 23 34.803 -10.667 -12.641 1.00 0.00 N ATOM 330 NH2 ARG A 23 33.827 -10.902 -10.617 1.00 0.00 N ATOM 0 H ARG A 23 40.493 -8.566 -8.341 1.00 0.00 H new ATOM 0 HA ARG A 23 39.696 -11.460 -8.363 1.00 0.00 H new ATOM 0 HB2 ARG A 23 37.842 -10.029 -9.258 1.00 0.00 H new ATOM 0 HB3 ARG A 23 38.955 -9.321 -10.412 1.00 0.00 H new ATOM 0 HG2 ARG A 23 39.396 -11.563 -11.405 1.00 0.00 H new ATOM 0 HG3 ARG A 23 38.360 -12.319 -10.211 1.00 0.00 H new ATOM 0 HD2 ARG A 23 37.408 -10.168 -12.169 1.00 0.00 H new ATOM 0 HD3 ARG A 23 37.218 -11.888 -12.445 1.00 0.00 H new ATOM 0 HE ARG A 23 36.138 -11.310 -9.822 1.00 0.00 H new ATOM 0 HH11 ARG A 23 35.640 -10.666 -13.224 1.00 0.00 H new ATOM 0 HH12 ARG A 23 33.890 -10.487 -13.059 1.00 0.00 H new ATOM 0 HH21 ARG A 23 33.902 -11.085 -9.616 1.00 0.00 H new ATOM 0 HH22 ARG A 23 32.915 -10.722 -11.036 1.00 0.00 H new ATOM 344 N ASP A 24 41.814 -11.865 -9.587 1.00 0.00 N ATOM 345 CA ASP A 24 43.065 -12.149 -10.346 1.00 0.00 C ATOM 346 C ASP A 24 44.078 -11.028 -10.128 1.00 0.00 C ATOM 347 O ASP A 24 44.873 -11.066 -9.208 1.00 0.00 O ATOM 348 CB ASP A 24 42.746 -12.262 -11.838 1.00 0.00 C ATOM 349 CG ASP A 24 41.994 -13.568 -12.100 1.00 0.00 C ATOM 350 OD1 ASP A 24 41.894 -14.365 -11.181 1.00 0.00 O ATOM 351 OD2 ASP A 24 41.532 -13.749 -13.215 1.00 0.00 O ATOM 0 H ASP A 24 41.502 -12.623 -8.980 1.00 0.00 H new ATOM 0 HA ASP A 24 43.489 -13.088 -9.989 1.00 0.00 H new ATOM 0 HB2 ASP A 24 42.143 -11.412 -12.157 1.00 0.00 H new ATOM 0 HB3 ASP A 24 43.667 -12.237 -12.421 1.00 0.00 H new ATOM 356 N ALA A 25 44.063 -10.035 -10.977 1.00 0.00 N ATOM 357 CA ALA A 25 45.027 -8.905 -10.842 1.00 0.00 C ATOM 358 C ALA A 25 44.285 -7.596 -11.077 1.00 0.00 C ATOM 359 O ALA A 25 44.852 -6.623 -11.534 1.00 0.00 O ATOM 360 CB ALA A 25 46.136 -9.066 -11.884 1.00 0.00 C ATOM 0 H ALA A 25 43.419 -9.958 -11.764 1.00 0.00 H new ATOM 0 HA ALA A 25 45.467 -8.901 -9.845 1.00 0.00 H new ATOM 0 HB1 ALA A 25 46.845 -8.243 -11.791 1.00 0.00 H new ATOM 0 HB2 ALA A 25 46.654 -10.011 -11.721 1.00 0.00 H new ATOM 0 HB3 ALA A 25 45.700 -9.059 -12.883 1.00 0.00 H new ATOM 366 N GLU A 26 43.016 -7.560 -10.762 1.00 0.00 N ATOM 367 CA GLU A 26 42.236 -6.299 -10.962 1.00 0.00 C ATOM 368 C GLU A 26 41.197 -6.151 -9.856 1.00 0.00 C ATOM 369 O GLU A 26 40.836 -7.111 -9.191 1.00 0.00 O ATOM 370 CB GLU A 26 41.534 -6.328 -12.324 1.00 0.00 C ATOM 371 CG GLU A 26 40.723 -7.610 -12.454 1.00 0.00 C ATOM 372 CD GLU A 26 40.034 -7.638 -13.820 1.00 0.00 C ATOM 373 OE1 GLU A 26 40.729 -7.807 -14.809 1.00 0.00 O ATOM 374 OE2 GLU A 26 38.825 -7.489 -13.853 1.00 0.00 O ATOM 0 H GLU A 26 42.488 -8.343 -10.377 1.00 0.00 H new ATOM 0 HA GLU A 26 42.921 -5.452 -10.929 1.00 0.00 H new ATOM 0 HB2 GLU A 26 40.881 -5.461 -12.426 1.00 0.00 H new ATOM 0 HB3 GLU A 26 42.271 -6.269 -13.125 1.00 0.00 H new ATOM 0 HG2 GLU A 26 41.373 -8.478 -12.344 1.00 0.00 H new ATOM 0 HG3 GLU A 26 39.980 -7.666 -11.658 1.00 0.00 H new ATOM 381 N LEU A 27 40.718 -4.944 -9.650 1.00 0.00 N ATOM 382 CA LEU A 27 39.701 -4.706 -8.579 1.00 0.00 C ATOM 383 C LEU A 27 38.354 -4.400 -9.217 1.00 0.00 C ATOM 384 O LEU A 27 38.262 -3.615 -10.144 1.00 0.00 O ATOM 385 CB LEU A 27 40.134 -3.511 -7.735 1.00 0.00 C ATOM 386 CG LEU A 27 41.578 -3.713 -7.275 1.00 0.00 C ATOM 387 CD1 LEU A 27 41.983 -2.565 -6.349 1.00 0.00 C ATOM 388 CD2 LEU A 27 41.708 -5.049 -6.531 1.00 0.00 C ATOM 0 H LEU A 27 40.989 -4.115 -10.179 1.00 0.00 H new ATOM 0 HA LEU A 27 39.617 -5.594 -7.953 1.00 0.00 H new ATOM 0 HB2 LEU A 27 40.050 -2.592 -8.315 1.00 0.00 H new ATOM 0 HB3 LEU A 27 39.477 -3.404 -6.872 1.00 0.00 H new ATOM 0 HG LEU A 27 42.234 -3.726 -8.145 1.00 0.00 H new ATOM 0 HD11 LEU A 27 43.012 -2.708 -6.021 1.00 0.00 H new ATOM 0 HD12 LEU A 27 41.901 -1.619 -6.885 1.00 0.00 H new ATOM 0 HD13 LEU A 27 41.324 -2.548 -5.481 1.00 0.00 H new ATOM 0 HD21 LEU A 27 42.740 -5.186 -6.206 1.00 0.00 H new ATOM 0 HD22 LEU A 27 41.051 -5.046 -5.661 1.00 0.00 H new ATOM 0 HD23 LEU A 27 41.426 -5.865 -7.196 1.00 0.00 H new ATOM 400 N ILE A 28 37.310 -5.015 -8.716 1.00 0.00 N ATOM 401 CA ILE A 28 35.940 -4.776 -9.270 1.00 0.00 C ATOM 402 C ILE A 28 35.069 -4.107 -8.213 1.00 0.00 C ATOM 403 O ILE A 28 35.006 -4.538 -7.080 1.00 0.00 O ATOM 404 CB ILE A 28 35.326 -6.108 -9.693 1.00 0.00 C ATOM 405 CG1 ILE A 28 36.125 -6.664 -10.876 1.00 0.00 C ATOM 406 CG2 ILE A 28 33.868 -5.897 -10.112 1.00 0.00 C ATOM 407 CD1 ILE A 28 35.713 -8.108 -11.157 1.00 0.00 C ATOM 0 H ILE A 28 37.349 -5.677 -7.941 1.00 0.00 H new ATOM 0 HA ILE A 28 36.005 -4.121 -10.139 1.00 0.00 H new ATOM 0 HB ILE A 28 35.357 -6.810 -8.860 1.00 0.00 H new ATOM 0 HG12 ILE A 28 35.954 -6.050 -11.761 1.00 0.00 H new ATOM 0 HG13 ILE A 28 37.192 -6.618 -10.658 1.00 0.00 H new ATOM 0 HG21 ILE A 28 33.434 -6.851 -10.413 1.00 0.00 H new ATOM 0 HG22 ILE A 28 33.303 -5.490 -9.273 1.00 0.00 H new ATOM 0 HG23 ILE A 28 33.827 -5.200 -10.949 1.00 0.00 H new ATOM 0 HD11 ILE A 28 36.287 -8.493 -12.000 1.00 0.00 H new ATOM 0 HD12 ILE A 28 35.907 -8.720 -10.276 1.00 0.00 H new ATOM 0 HD13 ILE A 28 34.650 -8.143 -11.396 1.00 0.00 H new ATOM 419 N CYS A 29 34.404 -3.043 -8.576 1.00 0.00 N ATOM 420 CA CYS A 29 33.547 -2.330 -7.591 1.00 0.00 C ATOM 421 C CYS A 29 32.361 -3.207 -7.190 1.00 0.00 C ATOM 422 O CYS A 29 31.674 -3.764 -8.024 1.00 0.00 O ATOM 423 CB CYS A 29 33.034 -1.033 -8.221 1.00 0.00 C ATOM 424 SG CYS A 29 32.238 -0.012 -6.955 1.00 0.00 S ATOM 0 H CYS A 29 34.419 -2.638 -9.512 1.00 0.00 H new ATOM 0 HA CYS A 29 34.134 -2.104 -6.701 1.00 0.00 H new ATOM 0 HB2 CYS A 29 33.860 -0.487 -8.676 1.00 0.00 H new ATOM 0 HB3 CYS A 29 32.325 -1.260 -9.017 1.00 0.00 H new ATOM 0 HG CYS A 29 32.527 1.239 -7.161 1.00 0.00 H new ATOM 429 N THR A 30 32.110 -3.328 -5.914 1.00 0.00 N ATOM 430 CA THR A 30 30.967 -4.161 -5.458 1.00 0.00 C ATOM 431 C THR A 30 29.664 -3.382 -5.672 1.00 0.00 C ATOM 432 O THR A 30 28.585 -3.861 -5.382 1.00 0.00 O ATOM 433 CB THR A 30 31.150 -4.457 -3.974 1.00 0.00 C ATOM 434 OG1 THR A 30 31.233 -3.226 -3.271 1.00 0.00 O ATOM 435 CG2 THR A 30 32.440 -5.257 -3.772 1.00 0.00 C ATOM 0 H THR A 30 32.649 -2.885 -5.170 1.00 0.00 H new ATOM 0 HA THR A 30 30.925 -5.094 -6.020 1.00 0.00 H new ATOM 0 HB THR A 30 30.307 -5.038 -3.600 1.00 0.00 H new ATOM 0 HG1 THR A 30 32.084 -2.787 -3.479 1.00 0.00 H new ATOM 0 HG21 THR A 30 32.574 -5.470 -2.711 1.00 0.00 H new ATOM 0 HG22 THR A 30 32.378 -6.194 -4.325 1.00 0.00 H new ATOM 0 HG23 THR A 30 33.288 -4.677 -4.135 1.00 0.00 H new ATOM 443 N GLY A 31 29.760 -2.178 -6.167 1.00 0.00 N ATOM 444 CA GLY A 31 28.533 -1.364 -6.389 1.00 0.00 C ATOM 445 C GLY A 31 27.724 -1.941 -7.551 1.00 0.00 C ATOM 446 O GLY A 31 28.242 -2.182 -8.623 1.00 0.00 O ATOM 0 H GLY A 31 30.635 -1.724 -6.427 1.00 0.00 H new ATOM 0 HA2 GLY A 31 27.926 -1.352 -5.484 1.00 0.00 H new ATOM 0 HA3 GLY A 31 28.806 -0.331 -6.603 1.00 0.00 H new ATOM 450 N GLN A 32 26.450 -2.157 -7.341 1.00 0.00 N ATOM 451 CA GLN A 32 25.589 -2.707 -8.424 1.00 0.00 C ATOM 452 C GLN A 32 25.424 -1.661 -9.529 1.00 0.00 C ATOM 453 O GLN A 32 25.423 -1.977 -10.704 1.00 0.00 O ATOM 454 CB GLN A 32 24.217 -3.049 -7.844 1.00 0.00 C ATOM 455 CG GLN A 32 23.346 -3.676 -8.933 1.00 0.00 C ATOM 456 CD GLN A 32 22.017 -4.130 -8.330 1.00 0.00 C ATOM 457 OE1 GLN A 32 21.389 -3.401 -7.590 1.00 0.00 O ATOM 458 NE2 GLN A 32 21.560 -5.318 -8.619 1.00 0.00 N ATOM 0 H GLN A 32 25.970 -1.974 -6.460 1.00 0.00 H new ATOM 0 HA GLN A 32 26.051 -3.603 -8.840 1.00 0.00 H new ATOM 0 HB2 GLN A 32 24.326 -3.739 -7.008 1.00 0.00 H new ATOM 0 HB3 GLN A 32 23.740 -2.149 -7.455 1.00 0.00 H new ATOM 0 HG2 GLN A 32 23.167 -2.954 -9.730 1.00 0.00 H new ATOM 0 HG3 GLN A 32 23.862 -4.525 -9.381 1.00 0.00 H new ATOM 0 HE21 GLN A 32 22.088 -5.930 -9.241 1.00 0.00 H new ATOM 0 HE22 GLN A 32 20.675 -5.634 -8.223 1.00 0.00 H new ATOM 467 N ASP A 33 25.273 -0.417 -9.162 1.00 0.00 N ATOM 468 CA ASP A 33 25.099 0.651 -10.188 1.00 0.00 C ATOM 469 C ASP A 33 26.474 1.109 -10.674 1.00 0.00 C ATOM 470 O ASP A 33 26.587 1.905 -11.585 1.00 0.00 O ATOM 471 CB ASP A 33 24.357 1.830 -9.561 1.00 0.00 C ATOM 472 CG ASP A 33 22.919 1.417 -9.236 1.00 0.00 C ATOM 473 OD1 ASP A 33 22.477 0.411 -9.765 1.00 0.00 O ATOM 474 OD2 ASP A 33 22.285 2.115 -8.462 1.00 0.00 O ATOM 0 H ASP A 33 25.263 -0.094 -8.195 1.00 0.00 H new ATOM 0 HA ASP A 33 24.526 0.267 -11.032 1.00 0.00 H new ATOM 0 HB2 ASP A 33 24.867 2.153 -8.654 1.00 0.00 H new ATOM 0 HB3 ASP A 33 24.357 2.678 -10.246 1.00 0.00 H new ATOM 479 N CYS A 34 27.521 0.610 -10.072 1.00 0.00 N ATOM 480 CA CYS A 34 28.893 1.011 -10.496 1.00 0.00 C ATOM 481 C CYS A 34 29.424 -0.003 -11.516 1.00 0.00 C ATOM 482 O CYS A 34 29.568 0.291 -12.687 1.00 0.00 O ATOM 483 CB CYS A 34 29.810 1.050 -9.258 1.00 0.00 C ATOM 484 SG CYS A 34 31.019 2.386 -9.432 1.00 0.00 S ATOM 0 H CYS A 34 27.484 -0.059 -9.303 1.00 0.00 H new ATOM 0 HA CYS A 34 28.870 1.998 -10.957 1.00 0.00 H new ATOM 0 HB2 CYS A 34 29.214 1.201 -8.358 1.00 0.00 H new ATOM 0 HB3 CYS A 34 30.323 0.095 -9.144 1.00 0.00 H new ATOM 0 HG CYS A 34 31.600 2.597 -8.288 1.00 0.00 H new ATOM 489 N GLY A 35 29.719 -1.191 -11.069 1.00 0.00 N ATOM 490 CA GLY A 35 30.247 -2.233 -11.994 1.00 0.00 C ATOM 491 C GLY A 35 31.589 -1.764 -12.561 1.00 0.00 C ATOM 492 O GLY A 35 32.083 -2.296 -13.537 1.00 0.00 O ATOM 0 H GLY A 35 29.617 -1.487 -10.098 1.00 0.00 H new ATOM 0 HA2 GLY A 35 30.372 -3.178 -11.465 1.00 0.00 H new ATOM 0 HA3 GLY A 35 29.539 -2.412 -12.803 1.00 0.00 H new ATOM 496 N LEU A 36 32.180 -0.767 -11.963 1.00 0.00 N ATOM 497 CA LEU A 36 33.482 -0.259 -12.477 1.00 0.00 C ATOM 498 C LEU A 36 34.612 -1.200 -12.074 1.00 0.00 C ATOM 499 O LEU A 36 34.569 -1.842 -11.035 1.00 0.00 O ATOM 500 CB LEU A 36 33.752 1.130 -11.902 1.00 0.00 C ATOM 501 CG LEU A 36 32.625 2.088 -12.312 1.00 0.00 C ATOM 502 CD1 LEU A 36 32.873 3.465 -11.683 1.00 0.00 C ATOM 503 CD2 LEU A 36 32.566 2.217 -13.847 1.00 0.00 C ATOM 0 H LEU A 36 31.818 -0.283 -11.142 1.00 0.00 H new ATOM 0 HA LEU A 36 33.434 -0.205 -13.565 1.00 0.00 H new ATOM 0 HB2 LEU A 36 33.820 1.077 -10.815 1.00 0.00 H new ATOM 0 HB3 LEU A 36 34.710 1.504 -12.264 1.00 0.00 H new ATOM 0 HG LEU A 36 31.673 1.692 -11.958 1.00 0.00 H new ATOM 0 HD11 LEU A 36 32.074 4.147 -11.973 1.00 0.00 H new ATOM 0 HD12 LEU A 36 32.893 3.371 -10.597 1.00 0.00 H new ATOM 0 HD13 LEU A 36 33.829 3.857 -12.031 1.00 0.00 H new ATOM 0 HD21 LEU A 36 31.762 2.899 -14.124 1.00 0.00 H new ATOM 0 HD22 LEU A 36 33.515 2.605 -14.216 1.00 0.00 H new ATOM 0 HD23 LEU A 36 32.379 1.238 -14.287 1.00 0.00 H new ATOM 515 N ALA A 37 35.631 -1.281 -12.896 1.00 0.00 N ATOM 516 CA ALA A 37 36.788 -2.171 -12.584 1.00 0.00 C ATOM 517 C ALA A 37 38.085 -1.388 -12.732 1.00 0.00 C ATOM 518 O ALA A 37 38.213 -0.532 -13.592 1.00 0.00 O ATOM 519 CB ALA A 37 36.792 -3.352 -13.550 1.00 0.00 C ATOM 0 H ALA A 37 35.709 -0.766 -13.773 1.00 0.00 H new ATOM 0 HA ALA A 37 36.701 -2.537 -11.561 1.00 0.00 H new ATOM 0 HB1 ALA A 37 37.636 -4.004 -13.324 1.00 0.00 H new ATOM 0 HB2 ALA A 37 35.863 -3.912 -13.444 1.00 0.00 H new ATOM 0 HB3 ALA A 37 36.880 -2.985 -14.573 1.00 0.00 H new ATOM 525 N TYR A 38 39.047 -1.678 -11.888 1.00 0.00 N ATOM 526 CA TYR A 38 40.361 -0.967 -11.948 1.00 0.00 C ATOM 527 C TYR A 38 41.502 -2.009 -11.954 1.00 0.00 C ATOM 528 O TYR A 38 41.675 -2.737 -10.986 1.00 0.00 O ATOM 529 CB TYR A 38 40.502 -0.054 -10.724 1.00 0.00 C ATOM 530 CG TYR A 38 39.156 0.537 -10.395 1.00 0.00 C ATOM 531 CD1 TYR A 38 38.180 -0.262 -9.796 1.00 0.00 C ATOM 532 CD2 TYR A 38 38.884 1.881 -10.685 1.00 0.00 C ATOM 533 CE1 TYR A 38 36.929 0.277 -9.487 1.00 0.00 C ATOM 534 CE2 TYR A 38 37.631 2.421 -10.376 1.00 0.00 C ATOM 535 CZ TYR A 38 36.654 1.620 -9.775 1.00 0.00 C ATOM 536 OH TYR A 38 35.421 2.150 -9.465 1.00 0.00 O ATOM 0 H TYR A 38 38.976 -2.383 -11.154 1.00 0.00 H new ATOM 0 HA TYR A 38 40.414 -0.364 -12.855 1.00 0.00 H new ATOM 0 HB2 TYR A 38 40.882 -0.620 -9.874 1.00 0.00 H new ATOM 0 HB3 TYR A 38 41.222 0.739 -10.927 1.00 0.00 H new ATOM 0 HD1 TYR A 38 38.392 -1.297 -9.572 1.00 0.00 H new ATOM 0 HD2 TYR A 38 39.640 2.499 -11.146 1.00 0.00 H new ATOM 0 HE1 TYR A 38 36.174 -0.342 -9.026 1.00 0.00 H new ATOM 0 HE2 TYR A 38 37.418 3.456 -10.601 1.00 0.00 H new ATOM 0 HH TYR A 38 35.395 3.093 -9.729 1.00 0.00 H new ATOM 546 N PRO A 39 42.273 -2.101 -13.025 1.00 0.00 N ATOM 547 CA PRO A 39 43.399 -3.077 -13.115 1.00 0.00 C ATOM 548 C PRO A 39 44.643 -2.624 -12.332 1.00 0.00 C ATOM 549 O PRO A 39 44.839 -1.453 -12.076 1.00 0.00 O ATOM 550 CB PRO A 39 43.684 -3.158 -14.621 1.00 0.00 C ATOM 551 CG PRO A 39 43.296 -1.817 -15.161 1.00 0.00 C ATOM 552 CD PRO A 39 42.163 -1.299 -14.266 1.00 0.00 C ATOM 0 HA PRO A 39 43.141 -4.039 -12.673 1.00 0.00 H new ATOM 0 HB2 PRO A 39 44.736 -3.372 -14.813 1.00 0.00 H new ATOM 0 HB3 PRO A 39 43.106 -3.955 -15.090 1.00 0.00 H new ATOM 0 HG2 PRO A 39 44.145 -1.133 -15.148 1.00 0.00 H new ATOM 0 HG3 PRO A 39 42.967 -1.896 -16.197 1.00 0.00 H new ATOM 0 HD2 PRO A 39 42.274 -0.234 -14.061 1.00 0.00 H new ATOM 0 HD3 PRO A 39 41.190 -1.433 -14.740 1.00 0.00 H new ATOM 560 N VAL A 40 45.482 -3.552 -11.956 1.00 0.00 N ATOM 561 CA VAL A 40 46.712 -3.190 -11.197 1.00 0.00 C ATOM 562 C VAL A 40 47.801 -2.747 -12.171 1.00 0.00 C ATOM 563 O VAL A 40 48.085 -3.430 -13.135 1.00 0.00 O ATOM 564 CB VAL A 40 47.188 -4.406 -10.411 1.00 0.00 C ATOM 565 CG1 VAL A 40 48.557 -4.117 -9.787 1.00 0.00 C ATOM 566 CG2 VAL A 40 46.173 -4.704 -9.307 1.00 0.00 C ATOM 0 H VAL A 40 45.367 -4.548 -12.143 1.00 0.00 H new ATOM 0 HA VAL A 40 46.494 -2.373 -10.509 1.00 0.00 H new ATOM 0 HB VAL A 40 47.278 -5.265 -11.077 1.00 0.00 H new ATOM 0 HG11 VAL A 40 48.893 -4.989 -9.226 1.00 0.00 H new ATOM 0 HG12 VAL A 40 49.276 -3.893 -10.575 1.00 0.00 H new ATOM 0 HG13 VAL A 40 48.478 -3.262 -9.115 1.00 0.00 H new ATOM 0 HG21 VAL A 40 46.501 -5.573 -8.736 1.00 0.00 H new ATOM 0 HG22 VAL A 40 46.093 -3.843 -8.644 1.00 0.00 H new ATOM 0 HG23 VAL A 40 45.200 -4.910 -9.753 1.00 0.00 H new ATOM 576 N ARG A 41 48.421 -1.608 -11.931 1.00 0.00 N ATOM 577 CA ARG A 41 49.493 -1.130 -12.857 1.00 0.00 C ATOM 578 C ARG A 41 50.754 -0.810 -12.064 1.00 0.00 C ATOM 579 O ARG A 41 50.717 -0.134 -11.062 1.00 0.00 O ATOM 580 CB ARG A 41 48.998 0.125 -13.577 1.00 0.00 C ATOM 581 CG ARG A 41 47.790 -0.216 -14.468 1.00 0.00 C ATOM 582 CD ARG A 41 48.261 -0.785 -15.812 1.00 0.00 C ATOM 583 NE ARG A 41 49.114 0.229 -16.490 1.00 0.00 N ATOM 584 CZ ARG A 41 49.672 -0.043 -17.637 1.00 0.00 C ATOM 585 NH1 ARG A 41 49.485 -1.204 -18.195 1.00 0.00 N ATOM 586 NH2 ARG A 41 50.419 0.852 -18.223 1.00 0.00 N ATOM 0 H ARG A 41 48.228 -0.997 -11.138 1.00 0.00 H new ATOM 0 HA ARG A 41 49.725 -1.906 -13.587 1.00 0.00 H new ATOM 0 HB2 ARG A 41 48.718 0.885 -12.848 1.00 0.00 H new ATOM 0 HB3 ARG A 41 49.800 0.545 -14.184 1.00 0.00 H new ATOM 0 HG2 ARG A 41 47.151 -0.940 -13.963 1.00 0.00 H new ATOM 0 HG3 ARG A 41 47.189 0.678 -14.635 1.00 0.00 H new ATOM 0 HD2 ARG A 41 48.822 -1.706 -15.656 1.00 0.00 H new ATOM 0 HD3 ARG A 41 47.404 -1.036 -16.437 1.00 0.00 H new ATOM 0 HE ARG A 41 49.263 1.140 -16.056 1.00 0.00 H new ATOM 0 HH11 ARG A 41 48.901 -1.903 -17.735 1.00 0.00 H new ATOM 0 HH12 ARG A 41 49.922 -1.415 -19.092 1.00 0.00 H new ATOM 0 HH21 ARG A 41 50.565 1.761 -17.784 1.00 0.00 H new ATOM 0 HH22 ARG A 41 50.857 0.643 -19.120 1.00 0.00 H new ATOM 600 N ASP A 42 51.870 -1.300 -12.521 1.00 0.00 N ATOM 601 CA ASP A 42 53.159 -1.043 -11.824 1.00 0.00 C ATOM 602 C ASP A 42 53.056 -1.451 -10.351 1.00 0.00 C ATOM 603 O ASP A 42 53.756 -0.931 -9.501 1.00 0.00 O ATOM 604 CB ASP A 42 53.515 0.443 -11.937 1.00 0.00 C ATOM 605 CG ASP A 42 53.924 0.751 -13.380 1.00 0.00 C ATOM 606 OD1 ASP A 42 54.157 -0.190 -14.121 1.00 0.00 O ATOM 607 OD2 ASP A 42 53.994 1.920 -13.722 1.00 0.00 O ATOM 0 H ASP A 42 51.945 -1.876 -13.360 1.00 0.00 H new ATOM 0 HA ASP A 42 53.944 -1.637 -12.293 1.00 0.00 H new ATOM 0 HB2 ASP A 42 52.662 1.057 -11.649 1.00 0.00 H new ATOM 0 HB3 ASP A 42 54.329 0.688 -11.255 1.00 0.00 H new ATOM 612 N GLY A 43 52.213 -2.399 -10.043 1.00 0.00 N ATOM 613 CA GLY A 43 52.087 -2.862 -8.630 1.00 0.00 C ATOM 614 C GLY A 43 51.002 -2.069 -7.908 1.00 0.00 C ATOM 615 O GLY A 43 50.698 -2.338 -6.764 1.00 0.00 O ATOM 0 H GLY A 43 51.605 -2.874 -10.710 1.00 0.00 H new ATOM 0 HA2 GLY A 43 51.846 -3.925 -8.609 1.00 0.00 H new ATOM 0 HA3 GLY A 43 53.040 -2.741 -8.114 1.00 0.00 H new ATOM 619 N ILE A 44 50.409 -1.095 -8.560 1.00 0.00 N ATOM 620 CA ILE A 44 49.335 -0.295 -7.893 1.00 0.00 C ATOM 621 C ILE A 44 48.183 -0.030 -8.886 1.00 0.00 C ATOM 622 O ILE A 44 48.417 0.332 -10.024 1.00 0.00 O ATOM 623 CB ILE A 44 49.915 1.047 -7.413 1.00 0.00 C ATOM 624 CG1 ILE A 44 48.859 1.790 -6.583 1.00 0.00 C ATOM 625 CG2 ILE A 44 50.319 1.904 -8.612 1.00 0.00 C ATOM 626 CD1 ILE A 44 49.370 3.184 -6.219 1.00 0.00 C ATOM 0 H ILE A 44 50.622 -0.822 -9.519 1.00 0.00 H new ATOM 0 HA ILE A 44 48.952 -0.854 -7.039 1.00 0.00 H new ATOM 0 HB ILE A 44 50.797 0.857 -6.801 1.00 0.00 H new ATOM 0 HG12 ILE A 44 47.930 1.870 -7.148 1.00 0.00 H new ATOM 0 HG13 ILE A 44 48.634 1.227 -5.677 1.00 0.00 H new ATOM 0 HG21 ILE A 44 50.728 2.851 -8.261 1.00 0.00 H new ATOM 0 HG22 ILE A 44 51.073 1.378 -9.198 1.00 0.00 H new ATOM 0 HG23 ILE A 44 49.444 2.095 -9.234 1.00 0.00 H new ATOM 0 HD11 ILE A 44 48.616 3.706 -5.630 1.00 0.00 H new ATOM 0 HD12 ILE A 44 50.287 3.095 -5.637 1.00 0.00 H new ATOM 0 HD13 ILE A 44 49.572 3.747 -7.130 1.00 0.00 H new ATOM 638 N PRO A 45 46.939 -0.191 -8.469 1.00 0.00 N ATOM 639 CA PRO A 45 45.763 0.088 -9.344 1.00 0.00 C ATOM 640 C PRO A 45 45.452 1.581 -9.437 1.00 0.00 C ATOM 641 O PRO A 45 45.793 2.359 -8.568 1.00 0.00 O ATOM 642 CB PRO A 45 44.624 -0.679 -8.668 1.00 0.00 C ATOM 643 CG PRO A 45 44.969 -0.658 -7.214 1.00 0.00 C ATOM 644 CD PRO A 45 46.503 -0.676 -7.139 1.00 0.00 C ATOM 0 HA PRO A 45 45.933 -0.220 -10.376 1.00 0.00 H new ATOM 0 HB2 PRO A 45 43.661 -0.204 -8.854 1.00 0.00 H new ATOM 0 HB3 PRO A 45 44.554 -1.700 -9.045 1.00 0.00 H new ATOM 0 HG2 PRO A 45 44.566 0.232 -6.731 1.00 0.00 H new ATOM 0 HG3 PRO A 45 44.544 -1.520 -6.700 1.00 0.00 H new ATOM 0 HD2 PRO A 45 46.870 -0.031 -6.340 1.00 0.00 H new ATOM 0 HD3 PRO A 45 46.880 -1.679 -6.938 1.00 0.00 H new ATOM 652 N VAL A 46 44.809 1.981 -10.493 1.00 0.00 N ATOM 653 CA VAL A 46 44.471 3.422 -10.660 1.00 0.00 C ATOM 654 C VAL A 46 43.132 3.712 -9.981 1.00 0.00 C ATOM 655 O VAL A 46 42.155 3.019 -10.189 1.00 0.00 O ATOM 656 CB VAL A 46 44.376 3.758 -12.146 1.00 0.00 C ATOM 657 CG1 VAL A 46 44.222 5.270 -12.323 1.00 0.00 C ATOM 658 CG2 VAL A 46 45.649 3.289 -12.851 1.00 0.00 C ATOM 0 H VAL A 46 44.501 1.373 -11.251 1.00 0.00 H new ATOM 0 HA VAL A 46 45.250 4.033 -10.203 1.00 0.00 H new ATOM 0 HB VAL A 46 43.511 3.255 -12.578 1.00 0.00 H new ATOM 0 HG11 VAL A 46 44.154 5.507 -13.385 1.00 0.00 H new ATOM 0 HG12 VAL A 46 43.316 5.605 -11.818 1.00 0.00 H new ATOM 0 HG13 VAL A 46 45.086 5.777 -11.892 1.00 0.00 H new ATOM 0 HG21 VAL A 46 45.586 3.527 -13.913 1.00 0.00 H new ATOM 0 HG22 VAL A 46 46.512 3.794 -12.417 1.00 0.00 H new ATOM 0 HG23 VAL A 46 45.758 2.212 -12.726 1.00 0.00 H new ATOM 668 N LEU A 47 43.087 4.731 -9.167 1.00 0.00 N ATOM 669 CA LEU A 47 41.823 5.086 -8.456 1.00 0.00 C ATOM 670 C LEU A 47 41.162 6.266 -9.167 1.00 0.00 C ATOM 671 O LEU A 47 40.548 7.108 -8.544 1.00 0.00 O ATOM 672 CB LEU A 47 42.168 5.474 -7.020 1.00 0.00 C ATOM 673 CG LEU A 47 42.928 4.319 -6.353 1.00 0.00 C ATOM 674 CD1 LEU A 47 43.328 4.726 -4.931 1.00 0.00 C ATOM 675 CD2 LEU A 47 42.041 3.060 -6.307 1.00 0.00 C ATOM 0 H LEU A 47 43.879 5.340 -8.961 1.00 0.00 H new ATOM 0 HA LEU A 47 41.136 4.240 -8.455 1.00 0.00 H new ATOM 0 HB2 LEU A 47 42.776 6.378 -7.011 1.00 0.00 H new ATOM 0 HB3 LEU A 47 41.258 5.696 -6.462 1.00 0.00 H new ATOM 0 HG LEU A 47 43.824 4.097 -6.932 1.00 0.00 H new ATOM 0 HD11 LEU A 47 43.868 3.907 -4.456 1.00 0.00 H new ATOM 0 HD12 LEU A 47 43.968 5.607 -4.971 1.00 0.00 H new ATOM 0 HD13 LEU A 47 42.433 4.954 -4.352 1.00 0.00 H new ATOM 0 HD21 LEU A 47 42.589 2.246 -5.832 1.00 0.00 H new ATOM 0 HD22 LEU A 47 41.138 3.272 -5.735 1.00 0.00 H new ATOM 0 HD23 LEU A 47 41.768 2.770 -7.322 1.00 0.00 H new ATOM 687 N LEU A 48 41.289 6.331 -10.472 1.00 0.00 N ATOM 688 CA LEU A 48 40.676 7.458 -11.241 1.00 0.00 C ATOM 689 C LEU A 48 39.526 6.929 -12.096 1.00 0.00 C ATOM 690 O LEU A 48 39.611 5.883 -12.707 1.00 0.00 O ATOM 691 CB LEU A 48 41.736 8.097 -12.142 1.00 0.00 C ATOM 692 CG LEU A 48 42.943 8.516 -11.296 1.00 0.00 C ATOM 693 CD1 LEU A 48 44.007 9.135 -12.208 1.00 0.00 C ATOM 694 CD2 LEU A 48 42.509 9.540 -10.230 1.00 0.00 C ATOM 0 H LEU A 48 41.793 5.649 -11.038 1.00 0.00 H new ATOM 0 HA LEU A 48 40.293 8.206 -10.546 1.00 0.00 H new ATOM 0 HB2 LEU A 48 42.046 7.391 -12.913 1.00 0.00 H new ATOM 0 HB3 LEU A 48 41.319 8.964 -12.653 1.00 0.00 H new ATOM 0 HG LEU A 48 43.356 7.641 -10.795 1.00 0.00 H new ATOM 0 HD11 LEU A 48 44.868 9.435 -11.611 1.00 0.00 H new ATOM 0 HD12 LEU A 48 44.319 8.402 -12.952 1.00 0.00 H new ATOM 0 HD13 LEU A 48 43.592 10.009 -12.710 1.00 0.00 H new ATOM 0 HD21 LEU A 48 43.373 9.832 -9.633 1.00 0.00 H new ATOM 0 HD22 LEU A 48 42.092 10.420 -10.719 1.00 0.00 H new ATOM 0 HD23 LEU A 48 41.755 9.093 -9.582 1.00 0.00 H new ATOM 706 N VAL A 49 38.445 7.653 -12.132 1.00 0.00 N ATOM 707 CA VAL A 49 37.268 7.222 -12.934 1.00 0.00 C ATOM 708 C VAL A 49 37.624 7.231 -14.424 1.00 0.00 C ATOM 709 O VAL A 49 37.256 6.342 -15.167 1.00 0.00 O ATOM 710 CB VAL A 49 36.116 8.189 -12.682 1.00 0.00 C ATOM 711 CG1 VAL A 49 34.939 7.825 -13.589 1.00 0.00 C ATOM 712 CG2 VAL A 49 35.682 8.096 -11.218 1.00 0.00 C ATOM 0 H VAL A 49 38.325 8.535 -11.634 1.00 0.00 H new ATOM 0 HA VAL A 49 36.977 6.213 -12.643 1.00 0.00 H new ATOM 0 HB VAL A 49 36.441 9.207 -12.899 1.00 0.00 H new ATOM 0 HG11 VAL A 49 34.115 8.515 -13.410 1.00 0.00 H new ATOM 0 HG12 VAL A 49 35.249 7.892 -14.632 1.00 0.00 H new ATOM 0 HG13 VAL A 49 34.614 6.808 -13.372 1.00 0.00 H new ATOM 0 HG21 VAL A 49 34.859 8.787 -11.038 1.00 0.00 H new ATOM 0 HG22 VAL A 49 35.357 7.079 -10.999 1.00 0.00 H new ATOM 0 HG23 VAL A 49 36.521 8.355 -10.573 1.00 0.00 H new ATOM 722 N ASP A 50 38.317 8.243 -14.868 1.00 0.00 N ATOM 723 CA ASP A 50 38.680 8.327 -16.312 1.00 0.00 C ATOM 724 C ASP A 50 39.528 7.114 -16.705 1.00 0.00 C ATOM 725 O ASP A 50 39.445 6.624 -17.813 1.00 0.00 O ATOM 726 CB ASP A 50 39.467 9.617 -16.560 1.00 0.00 C ATOM 727 CG ASP A 50 40.476 9.825 -15.431 1.00 0.00 C ATOM 728 OD1 ASP A 50 40.044 9.984 -14.301 1.00 0.00 O ATOM 729 OD2 ASP A 50 41.661 9.828 -15.715 1.00 0.00 O ATOM 0 H ASP A 50 38.648 9.017 -14.293 1.00 0.00 H new ATOM 0 HA ASP A 50 37.773 8.334 -16.917 1.00 0.00 H new ATOM 0 HB2 ASP A 50 39.984 9.561 -17.518 1.00 0.00 H new ATOM 0 HB3 ASP A 50 38.786 10.466 -16.614 1.00 0.00 H new ATOM 734 N GLU A 51 40.341 6.626 -15.811 1.00 0.00 N ATOM 735 CA GLU A 51 41.189 5.445 -16.143 1.00 0.00 C ATOM 736 C GLU A 51 40.447 4.172 -15.727 1.00 0.00 C ATOM 737 O GLU A 51 40.867 3.070 -16.018 1.00 0.00 O ATOM 738 CB GLU A 51 42.500 5.545 -15.365 1.00 0.00 C ATOM 739 CG GLU A 51 43.240 6.825 -15.768 1.00 0.00 C ATOM 740 CD GLU A 51 43.628 6.752 -17.244 1.00 0.00 C ATOM 741 OE1 GLU A 51 44.243 5.770 -17.625 1.00 0.00 O ATOM 742 OE2 GLU A 51 43.304 7.678 -17.969 1.00 0.00 O ATOM 0 H GLU A 51 40.456 6.992 -14.866 1.00 0.00 H new ATOM 0 HA GLU A 51 41.397 5.417 -17.213 1.00 0.00 H new ATOM 0 HB2 GLU A 51 42.299 5.551 -14.294 1.00 0.00 H new ATOM 0 HB3 GLU A 51 43.123 4.674 -15.568 1.00 0.00 H new ATOM 0 HG2 GLU A 51 42.606 7.694 -15.591 1.00 0.00 H new ATOM 0 HG3 GLU A 51 44.131 6.950 -15.153 1.00 0.00 H new ATOM 749 N ALA A 52 39.346 4.320 -15.044 1.00 0.00 N ATOM 750 CA ALA A 52 38.577 3.126 -14.595 1.00 0.00 C ATOM 751 C ALA A 52 37.970 2.410 -15.801 1.00 0.00 C ATOM 752 O ALA A 52 37.646 3.022 -16.800 1.00 0.00 O ATOM 753 CB ALA A 52 37.461 3.565 -13.648 1.00 0.00 C ATOM 0 H ALA A 52 38.945 5.219 -14.777 1.00 0.00 H new ATOM 0 HA ALA A 52 39.250 2.443 -14.077 1.00 0.00 H new ATOM 0 HB1 ALA A 52 36.898 2.691 -13.319 1.00 0.00 H new ATOM 0 HB2 ALA A 52 37.895 4.064 -12.782 1.00 0.00 H new ATOM 0 HB3 ALA A 52 36.793 4.253 -14.167 1.00 0.00 H new ATOM 759 N ARG A 53 37.810 1.112 -15.712 1.00 0.00 N ATOM 760 CA ARG A 53 37.223 0.343 -16.849 1.00 0.00 C ATOM 761 C ARG A 53 35.764 0.029 -16.550 1.00 0.00 C ATOM 762 O ARG A 53 35.404 -0.316 -15.435 1.00 0.00 O ATOM 763 CB ARG A 53 37.997 -0.956 -17.028 1.00 0.00 C ATOM 764 CG ARG A 53 39.416 -0.629 -17.489 1.00 0.00 C ATOM 765 CD ARG A 53 40.235 -1.915 -17.578 1.00 0.00 C ATOM 766 NE ARG A 53 39.666 -2.787 -18.644 1.00 0.00 N ATOM 767 CZ ARG A 53 40.152 -3.984 -18.842 1.00 0.00 C ATOM 768 NH1 ARG A 53 41.133 -4.422 -18.105 1.00 0.00 N ATOM 769 NH2 ARG A 53 39.653 -4.742 -19.781 1.00 0.00 N ATOM 0 H ARG A 53 38.062 0.552 -14.898 1.00 0.00 H new ATOM 0 HA ARG A 53 37.285 0.935 -17.762 1.00 0.00 H new ATOM 0 HB2 ARG A 53 38.024 -1.511 -16.090 1.00 0.00 H new ATOM 0 HB3 ARG A 53 37.500 -1.592 -17.760 1.00 0.00 H new ATOM 0 HG2 ARG A 53 39.389 -0.135 -18.460 1.00 0.00 H new ATOM 0 HG3 ARG A 53 39.885 0.065 -16.792 1.00 0.00 H new ATOM 0 HD2 ARG A 53 41.276 -1.682 -17.800 1.00 0.00 H new ATOM 0 HD3 ARG A 53 40.222 -2.436 -16.620 1.00 0.00 H new ATOM 0 HE ARG A 53 38.895 -2.449 -19.220 1.00 0.00 H new ATOM 0 HH11 ARG A 53 41.523 -3.830 -17.372 1.00 0.00 H new ATOM 0 HH12 ARG A 53 41.511 -5.357 -18.261 1.00 0.00 H new ATOM 0 HH21 ARG A 53 38.885 -4.400 -20.359 1.00 0.00 H new ATOM 0 HH22 ARG A 53 40.031 -5.676 -19.937 1.00 0.00 H new ATOM 783 N ARG A 54 34.923 0.157 -17.543 1.00 0.00 N ATOM 784 CA ARG A 54 33.469 -0.117 -17.350 1.00 0.00 C ATOM 785 C ARG A 54 33.160 -1.558 -17.798 1.00 0.00 C ATOM 786 O ARG A 54 33.914 -2.152 -18.545 1.00 0.00 O ATOM 787 CB ARG A 54 32.638 0.888 -18.184 1.00 0.00 C ATOM 788 CG ARG A 54 33.487 1.458 -19.322 1.00 0.00 C ATOM 789 CD ARG A 54 32.606 2.313 -20.233 1.00 0.00 C ATOM 790 NE ARG A 54 31.547 1.457 -20.839 1.00 0.00 N ATOM 791 CZ ARG A 54 30.475 2.004 -21.348 1.00 0.00 C ATOM 792 NH1 ARG A 54 30.325 3.297 -21.322 1.00 0.00 N ATOM 793 NH2 ARG A 54 29.550 1.251 -21.882 1.00 0.00 N ATOM 0 H ARG A 54 35.184 0.442 -18.487 1.00 0.00 H new ATOM 0 HA ARG A 54 33.209 -0.004 -16.298 1.00 0.00 H new ATOM 0 HB2 ARG A 54 31.756 0.393 -18.591 1.00 0.00 H new ATOM 0 HB3 ARG A 54 32.283 1.697 -17.545 1.00 0.00 H new ATOM 0 HG2 ARG A 54 34.302 2.059 -18.917 1.00 0.00 H new ATOM 0 HG3 ARG A 54 33.941 0.648 -19.893 1.00 0.00 H new ATOM 0 HD2 ARG A 54 32.152 3.124 -19.663 1.00 0.00 H new ATOM 0 HD3 ARG A 54 33.210 2.773 -21.015 1.00 0.00 H new ATOM 0 HE ARG A 54 31.659 0.443 -20.856 1.00 0.00 H new ATOM 0 HH11 ARG A 54 31.045 3.886 -20.904 1.00 0.00 H new ATOM 0 HH12 ARG A 54 29.487 3.721 -21.720 1.00 0.00 H new ATOM 0 HH21 ARG A 54 29.665 0.238 -21.901 1.00 0.00 H new ATOM 0 HH22 ARG A 54 28.713 1.677 -22.280 1.00 0.00 H new ATOM 807 N PRO A 55 32.050 -2.108 -17.362 1.00 0.00 N ATOM 808 CA PRO A 55 31.637 -3.492 -17.752 1.00 0.00 C ATOM 809 C PRO A 55 31.665 -3.713 -19.274 1.00 0.00 C ATOM 810 O PRO A 55 31.287 -2.853 -20.048 1.00 0.00 O ATOM 811 CB PRO A 55 30.195 -3.610 -17.224 1.00 0.00 C ATOM 812 CG PRO A 55 30.084 -2.604 -16.121 1.00 0.00 C ATOM 813 CD PRO A 55 31.079 -1.484 -16.439 1.00 0.00 C ATOM 0 HA PRO A 55 32.317 -4.239 -17.343 1.00 0.00 H new ATOM 0 HB2 PRO A 55 29.471 -3.407 -18.013 1.00 0.00 H new ATOM 0 HB3 PRO A 55 29.993 -4.617 -16.858 1.00 0.00 H new ATOM 0 HG2 PRO A 55 29.069 -2.212 -16.057 1.00 0.00 H new ATOM 0 HG3 PRO A 55 30.311 -3.060 -15.158 1.00 0.00 H new ATOM 0 HD2 PRO A 55 30.583 -0.631 -16.901 1.00 0.00 H new ATOM 0 HD3 PRO A 55 31.567 -1.118 -15.536 1.00 0.00 H new