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 170:sc= -3.86! USER MOD Set 1.2: A 16 CYS SG : rot 126:sc= 0.231 USER MOD Set 1.3: A 29 CYS SG : rot -50:sc= -6.82! USER MOD Set 1.4: A 34 CYS SG : rot 70:sc= -1.78 USER MOD Set 1.5: A 38 TYR OH : rot 172:sc= -0.202 USER MOD Single : A 17 HIS : no HD1:sc= -0.118 X(o=-0.12,f=-0.12) USER MOD Single : A 30 THR OG1 : rot -51:sc= -2.39 USER MOD Single : A 32 GLN : amide:sc= -3.13! C(o=-3.1!,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 176 N ALA A 12 35.738 1.448 0.229 1.00 0.00 N ATOM 177 CA ALA A 12 34.817 2.391 -0.470 1.00 0.00 C ATOM 178 C ALA A 12 35.307 2.585 -1.906 1.00 0.00 C ATOM 179 O ALA A 12 36.430 2.986 -2.140 1.00 0.00 O ATOM 180 CB ALA A 12 34.815 3.735 0.261 1.00 0.00 C ATOM 0 HA ALA A 12 33.805 1.987 -0.478 1.00 0.00 H new ATOM 0 HB1 ALA A 12 34.143 4.425 -0.248 1.00 0.00 H new ATOM 0 HB2 ALA A 12 34.477 3.590 1.287 1.00 0.00 H new ATOM 0 HB3 ALA A 12 35.824 4.148 0.266 1.00 0.00 H new ATOM 186 N CYS A 13 34.483 2.291 -2.871 1.00 0.00 N ATOM 187 CA CYS A 13 34.917 2.449 -4.290 1.00 0.00 C ATOM 188 C CYS A 13 35.085 3.939 -4.634 1.00 0.00 C ATOM 189 O CYS A 13 34.434 4.789 -4.059 1.00 0.00 O ATOM 190 CB CYS A 13 33.861 1.827 -5.208 1.00 0.00 C ATOM 191 SG CYS A 13 32.211 2.154 -4.544 1.00 0.00 S ATOM 0 H CYS A 13 33.531 1.949 -2.742 1.00 0.00 H new ATOM 0 HA CYS A 13 35.874 1.947 -4.430 1.00 0.00 H new ATOM 0 HB2 CYS A 13 33.948 2.241 -6.212 1.00 0.00 H new ATOM 0 HB3 CYS A 13 34.024 0.752 -5.291 1.00 0.00 H new ATOM 0 HG CYS A 13 31.315 1.821 -5.425 1.00 0.00 H new ATOM 196 N PRO A 14 35.949 4.254 -5.578 1.00 0.00 N ATOM 197 CA PRO A 14 36.191 5.667 -6.010 1.00 0.00 C ATOM 198 C PRO A 14 34.956 6.275 -6.692 1.00 0.00 C ATOM 199 O PRO A 14 34.228 5.595 -7.383 1.00 0.00 O ATOM 200 CB PRO A 14 37.373 5.557 -6.992 1.00 0.00 C ATOM 201 CG PRO A 14 37.328 4.149 -7.494 1.00 0.00 C ATOM 202 CD PRO A 14 36.786 3.307 -6.339 1.00 0.00 C ATOM 0 HA PRO A 14 36.402 6.325 -5.167 1.00 0.00 H new ATOM 0 HB2 PRO A 14 37.275 6.271 -7.810 1.00 0.00 H new ATOM 0 HB3 PRO A 14 38.320 5.769 -6.496 1.00 0.00 H new ATOM 0 HG2 PRO A 14 36.686 4.068 -8.371 1.00 0.00 H new ATOM 0 HG3 PRO A 14 38.320 3.809 -7.793 1.00 0.00 H new ATOM 0 HD2 PRO A 14 36.204 2.459 -6.700 1.00 0.00 H new ATOM 0 HD3 PRO A 14 37.591 2.903 -5.726 1.00 0.00 H new ATOM 210 N ALA A 15 34.726 7.547 -6.501 1.00 0.00 N ATOM 211 CA ALA A 15 33.546 8.213 -7.134 1.00 0.00 C ATOM 212 C ALA A 15 32.253 7.659 -6.532 1.00 0.00 C ATOM 213 O ALA A 15 31.470 8.380 -5.946 1.00 0.00 O ATOM 214 CB ALA A 15 33.560 7.969 -8.651 1.00 0.00 C ATOM 0 H ALA A 15 35.308 8.159 -5.930 1.00 0.00 H new ATOM 0 HA ALA A 15 33.598 9.285 -6.945 1.00 0.00 H new ATOM 0 HB1 ALA A 15 32.698 8.457 -9.106 1.00 0.00 H new ATOM 0 HB2 ALA A 15 34.476 8.379 -9.077 1.00 0.00 H new ATOM 0 HB3 ALA A 15 33.516 6.898 -8.848 1.00 0.00 H new ATOM 220 N CYS A 16 32.020 6.384 -6.679 1.00 0.00 N ATOM 221 CA CYS A 16 30.777 5.781 -6.124 1.00 0.00 C ATOM 222 C CYS A 16 31.040 5.311 -4.686 1.00 0.00 C ATOM 223 O CYS A 16 32.090 5.556 -4.124 1.00 0.00 O ATOM 224 CB CYS A 16 30.358 4.592 -7.005 1.00 0.00 C ATOM 225 SG CYS A 16 31.827 3.838 -7.753 1.00 0.00 S ATOM 0 H CYS A 16 32.639 5.732 -7.161 1.00 0.00 H new ATOM 0 HA CYS A 16 29.974 6.518 -6.114 1.00 0.00 H new ATOM 0 HB2 CYS A 16 29.823 3.854 -6.407 1.00 0.00 H new ATOM 0 HB3 CYS A 16 29.673 4.928 -7.784 1.00 0.00 H new ATOM 0 HG CYS A 16 31.845 2.566 -7.487 1.00 0.00 H new ATOM 230 N HIS A 17 30.087 4.638 -4.091 1.00 0.00 N ATOM 231 CA HIS A 17 30.259 4.148 -2.687 1.00 0.00 C ATOM 232 C HIS A 17 29.745 2.715 -2.578 1.00 0.00 C ATOM 233 O HIS A 17 28.557 2.466 -2.646 1.00 0.00 O ATOM 234 CB HIS A 17 29.454 5.039 -1.744 1.00 0.00 C ATOM 235 CG HIS A 17 29.978 6.441 -1.830 1.00 0.00 C ATOM 236 ND1 HIS A 17 31.218 6.797 -1.320 1.00 0.00 N ATOM 237 CD2 HIS A 17 29.453 7.583 -2.379 1.00 0.00 C ATOM 238 CE1 HIS A 17 31.398 8.105 -1.572 1.00 0.00 C ATOM 239 NE2 HIS A 17 30.353 8.630 -2.215 1.00 0.00 N ATOM 0 H HIS A 17 29.191 4.405 -4.520 1.00 0.00 H new ATOM 0 HA HIS A 17 31.315 4.178 -2.419 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.398 5.015 -2.013 1.00 0.00 H new ATOM 0 HB3 HIS A 17 29.531 4.671 -0.721 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.491 7.657 -2.863 1.00 0.00 H new ATOM 0 HE1 HIS A 17 32.279 8.662 -1.289 1.00 0.00 H new ATOM 0 HE2 HIS A 17 30.239 9.596 -2.522 1.00 0.00 H new ATOM 247 N ALA A 18 30.628 1.775 -2.404 1.00 0.00 N ATOM 248 CA ALA A 18 30.201 0.356 -2.285 1.00 0.00 C ATOM 249 C ALA A 18 31.444 -0.515 -2.034 1.00 0.00 C ATOM 250 O ALA A 18 32.557 -0.020 -2.041 1.00 0.00 O ATOM 251 CB ALA A 18 29.491 -0.100 -3.583 1.00 0.00 C ATOM 0 H ALA A 18 31.634 1.930 -2.339 1.00 0.00 H new ATOM 0 HA ALA A 18 29.502 0.253 -1.455 1.00 0.00 H new ATOM 0 HB1 ALA A 18 29.183 -1.141 -3.483 1.00 0.00 H new ATOM 0 HB2 ALA A 18 28.613 0.523 -3.756 1.00 0.00 H new ATOM 0 HB3 ALA A 18 30.176 -0.004 -4.425 1.00 0.00 H new ATOM 257 N PRO A 19 31.255 -1.800 -1.829 1.00 0.00 N ATOM 258 CA PRO A 19 32.378 -2.756 -1.587 1.00 0.00 C ATOM 259 C PRO A 19 33.226 -3.000 -2.849 1.00 0.00 C ATOM 260 O PRO A 19 32.791 -2.773 -3.966 1.00 0.00 O ATOM 261 CB PRO A 19 31.685 -4.064 -1.125 1.00 0.00 C ATOM 262 CG PRO A 19 30.237 -3.715 -0.923 1.00 0.00 C ATOM 263 CD PRO A 19 29.958 -2.495 -1.799 1.00 0.00 C ATOM 0 HA PRO A 19 33.078 -2.365 -0.849 1.00 0.00 H new ATOM 0 HB2 PRO A 19 31.797 -4.850 -1.872 1.00 0.00 H new ATOM 0 HB3 PRO A 19 32.129 -4.436 -0.202 1.00 0.00 H new ATOM 0 HG2 PRO A 19 29.594 -4.549 -1.204 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.034 -3.495 0.125 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.632 -2.783 -2.798 1.00 0.00 H new ATOM 0 HD3 PRO A 19 29.174 -1.867 -1.377 1.00 0.00 H new ATOM 271 N LEU A 20 34.434 -3.464 -2.668 1.00 0.00 N ATOM 272 CA LEU A 20 35.338 -3.742 -3.828 1.00 0.00 C ATOM 273 C LEU A 20 35.676 -5.229 -3.862 1.00 0.00 C ATOM 274 O LEU A 20 35.844 -5.859 -2.835 1.00 0.00 O ATOM 275 CB LEU A 20 36.632 -2.937 -3.658 1.00 0.00 C ATOM 276 CG LEU A 20 36.395 -1.463 -4.042 1.00 0.00 C ATOM 277 CD1 LEU A 20 37.417 -0.573 -3.318 1.00 0.00 C ATOM 278 CD2 LEU A 20 36.554 -1.284 -5.566 1.00 0.00 C ATOM 0 H LEU A 20 34.840 -3.666 -1.754 1.00 0.00 H new ATOM 0 HA LEU A 20 34.842 -3.458 -4.756 1.00 0.00 H new ATOM 0 HB2 LEU A 20 36.976 -3.001 -2.626 1.00 0.00 H new ATOM 0 HB3 LEU A 20 37.418 -3.362 -4.283 1.00 0.00 H new ATOM 0 HG LEU A 20 35.385 -1.177 -3.749 1.00 0.00 H new ATOM 0 HD11 LEU A 20 37.249 0.469 -3.590 1.00 0.00 H new ATOM 0 HD12 LEU A 20 37.302 -0.690 -2.240 1.00 0.00 H new ATOM 0 HD13 LEU A 20 38.426 -0.866 -3.609 1.00 0.00 H new ATOM 0 HD21 LEU A 20 36.385 -0.240 -5.829 1.00 0.00 H new ATOM 0 HD22 LEU A 20 37.562 -1.575 -5.863 1.00 0.00 H new ATOM 0 HD23 LEU A 20 35.828 -1.911 -6.084 1.00 0.00 H new ATOM 290 N GLU A 21 35.792 -5.790 -5.041 1.00 0.00 N ATOM 291 CA GLU A 21 36.142 -7.240 -5.162 1.00 0.00 C ATOM 292 C GLU A 21 37.455 -7.372 -5.931 1.00 0.00 C ATOM 293 O GLU A 21 37.566 -6.977 -7.076 1.00 0.00 O ATOM 294 CB GLU A 21 35.017 -7.976 -5.896 1.00 0.00 C ATOM 295 CG GLU A 21 33.831 -8.155 -4.944 1.00 0.00 C ATOM 296 CD GLU A 21 32.670 -8.826 -5.678 1.00 0.00 C ATOM 297 OE1 GLU A 21 32.825 -9.119 -6.852 1.00 0.00 O ATOM 298 OE2 GLU A 21 31.643 -9.038 -5.053 1.00 0.00 O ATOM 0 H GLU A 21 35.659 -5.304 -5.928 1.00 0.00 H new ATOM 0 HA GLU A 21 36.261 -7.681 -4.172 1.00 0.00 H new ATOM 0 HB2 GLU A 21 34.710 -7.412 -6.777 1.00 0.00 H new ATOM 0 HB3 GLU A 21 35.368 -8.947 -6.246 1.00 0.00 H new ATOM 0 HG2 GLU A 21 34.129 -8.760 -4.088 1.00 0.00 H new ATOM 0 HG3 GLU A 21 33.516 -7.186 -4.556 1.00 0.00 H new ATOM 305 N GLU A 22 38.456 -7.921 -5.299 1.00 0.00 N ATOM 306 CA GLU A 22 39.770 -8.084 -5.975 1.00 0.00 C ATOM 307 C GLU A 22 39.722 -9.311 -6.873 1.00 0.00 C ATOM 308 O GLU A 22 39.355 -10.386 -6.439 1.00 0.00 O ATOM 309 CB GLU A 22 40.867 -8.268 -4.921 1.00 0.00 C ATOM 310 CG GLU A 22 42.220 -8.473 -5.612 1.00 0.00 C ATOM 311 CD GLU A 22 43.328 -8.520 -4.561 1.00 0.00 C ATOM 312 OE1 GLU A 22 43.064 -8.138 -3.433 1.00 0.00 O ATOM 313 OE2 GLU A 22 44.422 -8.938 -4.902 1.00 0.00 O ATOM 0 H GLU A 22 38.418 -8.265 -4.339 1.00 0.00 H new ATOM 0 HA GLU A 22 39.986 -7.199 -6.573 1.00 0.00 H new ATOM 0 HB2 GLU A 22 40.909 -7.395 -4.270 1.00 0.00 H new ATOM 0 HB3 GLU A 22 40.637 -9.126 -4.289 1.00 0.00 H new ATOM 0 HG2 GLU A 22 42.210 -9.399 -6.187 1.00 0.00 H new ATOM 0 HG3 GLU A 22 42.407 -7.663 -6.317 1.00 0.00 H new ATOM 320 N ARG A 23 40.099 -9.169 -8.120 1.00 0.00 N ATOM 321 CA ARG A 23 40.086 -10.342 -9.049 1.00 0.00 C ATOM 322 C ARG A 23 41.427 -10.425 -9.771 1.00 0.00 C ATOM 323 O ARG A 23 41.850 -9.489 -10.428 1.00 0.00 O ATOM 324 CB ARG A 23 38.957 -10.172 -10.074 1.00 0.00 C ATOM 325 CG ARG A 23 38.709 -11.498 -10.821 1.00 0.00 C ATOM 326 CD ARG A 23 37.723 -12.374 -10.038 1.00 0.00 C ATOM 327 NE ARG A 23 37.584 -13.691 -10.720 1.00 0.00 N ATOM 328 CZ ARG A 23 36.723 -14.566 -10.279 1.00 0.00 C ATOM 329 NH1 ARG A 23 35.982 -14.283 -9.244 1.00 0.00 N ATOM 330 NH2 ARG A 23 36.605 -15.723 -10.873 1.00 0.00 N ATOM 0 H ARG A 23 40.415 -8.292 -8.535 1.00 0.00 H new ATOM 0 HA ARG A 23 39.920 -11.258 -8.482 1.00 0.00 H new ATOM 0 HB2 ARG A 23 38.044 -9.854 -9.570 1.00 0.00 H new ATOM 0 HB3 ARG A 23 39.218 -9.389 -10.786 1.00 0.00 H new ATOM 0 HG2 ARG A 23 38.314 -11.294 -11.816 1.00 0.00 H new ATOM 0 HG3 ARG A 23 39.651 -12.030 -10.955 1.00 0.00 H new ATOM 0 HD2 ARG A 23 38.077 -12.516 -9.017 1.00 0.00 H new ATOM 0 HD3 ARG A 23 36.753 -11.881 -9.973 1.00 0.00 H new ATOM 0 HE ARG A 23 38.162 -13.909 -11.532 1.00 0.00 H new ATOM 0 HH11 ARG A 23 36.076 -13.379 -8.781 1.00 0.00 H new ATOM 0 HH12 ARG A 23 35.308 -14.966 -8.897 1.00 0.00 H new ATOM 0 HH21 ARG A 23 37.186 -15.943 -11.682 1.00 0.00 H new ATOM 0 HH22 ARG A 23 35.932 -16.407 -10.528 1.00 0.00 H new ATOM 344 N ASP A 24 42.089 -11.550 -9.657 1.00 0.00 N ATOM 345 CA ASP A 24 43.406 -11.734 -10.334 1.00 0.00 C ATOM 346 C ASP A 24 44.340 -10.585 -9.963 1.00 0.00 C ATOM 347 O ASP A 24 44.986 -10.603 -8.933 1.00 0.00 O ATOM 348 CB ASP A 24 43.201 -11.752 -11.850 1.00 0.00 C ATOM 349 CG ASP A 24 42.521 -13.059 -12.258 1.00 0.00 C ATOM 350 OD1 ASP A 24 42.484 -13.965 -11.441 1.00 0.00 O ATOM 351 OD2 ASP A 24 42.046 -13.134 -13.379 1.00 0.00 O ATOM 0 H ASP A 24 41.769 -12.355 -9.118 1.00 0.00 H new ATOM 0 HA ASP A 24 43.848 -12.677 -10.013 1.00 0.00 H new ATOM 0 HB2 ASP A 24 42.591 -10.902 -12.155 1.00 0.00 H new ATOM 0 HB3 ASP A 24 44.160 -11.655 -12.358 1.00 0.00 H new ATOM 356 N ALA A 25 44.416 -9.587 -10.802 1.00 0.00 N ATOM 357 CA ALA A 25 45.306 -8.418 -10.525 1.00 0.00 C ATOM 358 C ALA A 25 44.529 -7.134 -10.800 1.00 0.00 C ATOM 359 O ALA A 25 45.088 -6.124 -11.176 1.00 0.00 O ATOM 360 CB ALA A 25 46.524 -8.483 -11.445 1.00 0.00 C ATOM 0 H ALA A 25 43.895 -9.530 -11.677 1.00 0.00 H new ATOM 0 HA ALA A 25 45.636 -8.436 -9.486 1.00 0.00 H new ATOM 0 HB1 ALA A 25 47.176 -7.632 -11.246 1.00 0.00 H new ATOM 0 HB2 ALA A 25 47.070 -9.409 -11.262 1.00 0.00 H new ATOM 0 HB3 ALA A 25 46.197 -8.455 -12.484 1.00 0.00 H new ATOM 366 N GLU A 26 43.236 -7.166 -10.613 1.00 0.00 N ATOM 367 CA GLU A 26 42.408 -5.942 -10.863 1.00 0.00 C ATOM 368 C GLU A 26 41.334 -5.818 -9.787 1.00 0.00 C ATOM 369 O GLU A 26 40.927 -6.796 -9.178 1.00 0.00 O ATOM 370 CB GLU A 26 41.741 -6.039 -12.238 1.00 0.00 C ATOM 371 CG GLU A 26 41.037 -7.386 -12.379 1.00 0.00 C ATOM 372 CD GLU A 26 40.278 -7.427 -13.706 1.00 0.00 C ATOM 373 OE1 GLU A 26 40.841 -6.999 -14.701 1.00 0.00 O ATOM 374 OE2 GLU A 26 39.148 -7.886 -13.707 1.00 0.00 O ATOM 0 H GLU A 26 42.715 -7.984 -10.298 1.00 0.00 H new ATOM 0 HA GLU A 26 43.053 -5.064 -10.835 1.00 0.00 H new ATOM 0 HB2 GLU A 26 41.023 -5.229 -12.362 1.00 0.00 H new ATOM 0 HB3 GLU A 26 42.488 -5.925 -13.023 1.00 0.00 H new ATOM 0 HG2 GLU A 26 41.766 -8.195 -12.339 1.00 0.00 H new ATOM 0 HG3 GLU A 26 40.348 -7.537 -11.548 1.00 0.00 H new ATOM 381 N LEU A 27 40.867 -4.613 -9.547 1.00 0.00 N ATOM 382 CA LEU A 27 39.813 -4.404 -8.508 1.00 0.00 C ATOM 383 C LEU A 27 38.474 -4.171 -9.201 1.00 0.00 C ATOM 384 O LEU A 27 38.353 -3.341 -10.084 1.00 0.00 O ATOM 385 CB LEU A 27 40.175 -3.179 -7.664 1.00 0.00 C ATOM 386 CG LEU A 27 41.575 -3.358 -7.064 1.00 0.00 C ATOM 387 CD1 LEU A 27 41.944 -2.114 -6.253 1.00 0.00 C ATOM 388 CD2 LEU A 27 41.600 -4.597 -6.153 1.00 0.00 C ATOM 0 H LEU A 27 41.173 -3.767 -10.028 1.00 0.00 H new ATOM 0 HA LEU A 27 39.744 -5.280 -7.863 1.00 0.00 H new ATOM 0 HB2 LEU A 27 40.145 -2.280 -8.280 1.00 0.00 H new ATOM 0 HB3 LEU A 27 39.442 -3.045 -6.868 1.00 0.00 H new ATOM 0 HG LEU A 27 42.297 -3.495 -7.869 1.00 0.00 H new ATOM 0 HD11 LEU A 27 42.939 -2.240 -5.826 1.00 0.00 H new ATOM 0 HD12 LEU A 27 41.937 -1.240 -6.904 1.00 0.00 H new ATOM 0 HD13 LEU A 27 41.220 -1.975 -5.450 1.00 0.00 H new ATOM 0 HD21 LEU A 27 42.597 -4.718 -5.730 1.00 0.00 H new ATOM 0 HD22 LEU A 27 40.877 -4.471 -5.347 1.00 0.00 H new ATOM 0 HD23 LEU A 27 41.343 -5.482 -6.735 1.00 0.00 H new ATOM 400 N ILE A 28 37.467 -4.908 -8.808 1.00 0.00 N ATOM 401 CA ILE A 28 36.118 -4.761 -9.432 1.00 0.00 C ATOM 402 C ILE A 28 35.185 -4.044 -8.459 1.00 0.00 C ATOM 403 O ILE A 28 35.102 -4.383 -7.289 1.00 0.00 O ATOM 404 CB ILE A 28 35.562 -6.145 -9.763 1.00 0.00 C ATOM 405 CG1 ILE A 28 36.481 -6.813 -10.788 1.00 0.00 C ATOM 406 CG2 ILE A 28 34.153 -6.010 -10.345 1.00 0.00 C ATOM 407 CD1 ILE A 28 36.098 -8.284 -10.950 1.00 0.00 C ATOM 0 H ILE A 28 37.523 -5.613 -8.073 1.00 0.00 H new ATOM 0 HA ILE A 28 36.196 -4.176 -10.349 1.00 0.00 H new ATOM 0 HB ILE A 28 35.514 -6.750 -8.858 1.00 0.00 H new ATOM 0 HG12 ILE A 28 36.404 -6.300 -11.747 1.00 0.00 H new ATOM 0 HG13 ILE A 28 37.519 -6.732 -10.466 1.00 0.00 H new ATOM 0 HG21 ILE A 28 33.760 -6.999 -10.580 1.00 0.00 H new ATOM 0 HG22 ILE A 28 33.503 -5.525 -9.616 1.00 0.00 H new ATOM 0 HG23 ILE A 28 34.191 -5.410 -11.254 1.00 0.00 H new ATOM 0 HD11 ILE A 28 36.756 -8.753 -11.681 1.00 0.00 H new ATOM 0 HD12 ILE A 28 36.198 -8.794 -9.992 1.00 0.00 H new ATOM 0 HD13 ILE A 28 35.066 -8.356 -11.293 1.00 0.00 H new ATOM 419 N CYS A 29 34.495 -3.042 -8.943 1.00 0.00 N ATOM 420 CA CYS A 29 33.571 -2.273 -8.069 1.00 0.00 C ATOM 421 C CYS A 29 32.340 -3.136 -7.753 1.00 0.00 C ATOM 422 O CYS A 29 31.664 -3.613 -8.643 1.00 0.00 O ATOM 423 CB CYS A 29 33.157 -0.997 -8.813 1.00 0.00 C ATOM 424 SG CYS A 29 32.846 0.325 -7.627 1.00 0.00 S ATOM 0 H CYS A 29 34.535 -2.725 -9.912 1.00 0.00 H new ATOM 0 HA CYS A 29 34.057 -2.005 -7.131 1.00 0.00 H new ATOM 0 HB2 CYS A 29 33.942 -0.698 -9.507 1.00 0.00 H new ATOM 0 HB3 CYS A 29 32.262 -1.185 -9.406 1.00 0.00 H new ATOM 0 HG CYS A 29 32.047 -0.106 -6.697 1.00 0.00 H new ATOM 429 N THR A 30 32.046 -3.349 -6.491 1.00 0.00 N ATOM 430 CA THR A 30 30.874 -4.186 -6.121 1.00 0.00 C ATOM 431 C THR A 30 29.649 -3.293 -5.909 1.00 0.00 C ATOM 432 O THR A 30 29.705 -2.087 -6.046 1.00 0.00 O ATOM 433 CB THR A 30 31.206 -4.946 -4.819 1.00 0.00 C ATOM 434 OG1 THR A 30 32.614 -5.060 -4.703 1.00 0.00 O ATOM 435 CG2 THR A 30 30.580 -6.347 -4.834 1.00 0.00 C ATOM 0 H THR A 30 32.574 -2.974 -5.703 1.00 0.00 H new ATOM 0 HA THR A 30 30.653 -4.897 -6.918 1.00 0.00 H new ATOM 0 HB THR A 30 30.799 -4.395 -3.971 1.00 0.00 H new ATOM 0 HG1 THR A 30 32.982 -5.424 -5.535 1.00 0.00 H new ATOM 0 HG21 THR A 30 30.826 -6.865 -3.907 1.00 0.00 H new ATOM 0 HG22 THR A 30 29.497 -6.261 -4.925 1.00 0.00 H new ATOM 0 HG23 THR A 30 30.971 -6.911 -5.680 1.00 0.00 H new ATOM 443 N GLY A 31 28.552 -3.889 -5.555 1.00 0.00 N ATOM 444 CA GLY A 31 27.310 -3.107 -5.303 1.00 0.00 C ATOM 445 C GLY A 31 26.610 -2.790 -6.623 1.00 0.00 C ATOM 446 O GLY A 31 27.235 -2.613 -7.649 1.00 0.00 O ATOM 0 H GLY A 31 28.458 -4.897 -5.427 1.00 0.00 H new ATOM 0 HA2 GLY A 31 26.641 -3.672 -4.655 1.00 0.00 H new ATOM 0 HA3 GLY A 31 27.554 -2.182 -4.781 1.00 0.00 H new ATOM 450 N GLN A 32 25.313 -2.702 -6.594 1.00 0.00 N ATOM 451 CA GLN A 32 24.558 -2.381 -7.834 1.00 0.00 C ATOM 452 C GLN A 32 24.725 -0.894 -8.142 1.00 0.00 C ATOM 453 O GLN A 32 24.369 -0.421 -9.202 1.00 0.00 O ATOM 454 CB GLN A 32 23.078 -2.707 -7.624 1.00 0.00 C ATOM 455 CG GLN A 32 22.926 -4.191 -7.285 1.00 0.00 C ATOM 456 CD GLN A 32 23.348 -4.435 -5.834 1.00 0.00 C ATOM 457 OE1 GLN A 32 22.999 -3.675 -4.952 1.00 0.00 O ATOM 458 NE2 GLN A 32 24.091 -5.468 -5.547 1.00 0.00 N ATOM 0 H GLN A 32 24.740 -2.839 -5.761 1.00 0.00 H new ATOM 0 HA GLN A 32 24.938 -2.971 -8.668 1.00 0.00 H new ATOM 0 HB2 GLN A 32 22.671 -2.095 -6.819 1.00 0.00 H new ATOM 0 HB3 GLN A 32 22.511 -2.469 -8.524 1.00 0.00 H new ATOM 0 HG2 GLN A 32 21.892 -4.503 -7.430 1.00 0.00 H new ATOM 0 HG3 GLN A 32 23.538 -4.792 -7.958 1.00 0.00 H new ATOM 0 HE21 GLN A 32 24.384 -6.106 -6.286 1.00 0.00 H new ATOM 0 HE22 GLN A 32 24.379 -5.637 -4.583 1.00 0.00 H new ATOM 467 N ASP A 33 25.267 -0.154 -7.214 1.00 0.00 N ATOM 468 CA ASP A 33 25.466 1.304 -7.440 1.00 0.00 C ATOM 469 C ASP A 33 26.744 1.518 -8.249 1.00 0.00 C ATOM 470 O ASP A 33 27.080 2.627 -8.614 1.00 0.00 O ATOM 471 CB ASP A 33 25.590 2.019 -6.092 1.00 0.00 C ATOM 472 CG ASP A 33 24.247 1.966 -5.363 1.00 0.00 C ATOM 473 OD1 ASP A 33 23.256 1.668 -6.009 1.00 0.00 O ATOM 474 OD2 ASP A 33 24.231 2.224 -4.170 1.00 0.00 O ATOM 0 H ASP A 33 25.581 -0.498 -6.307 1.00 0.00 H new ATOM 0 HA ASP A 33 24.614 1.709 -7.986 1.00 0.00 H new ATOM 0 HB2 ASP A 33 26.364 1.546 -5.487 1.00 0.00 H new ATOM 0 HB3 ASP A 33 25.893 3.055 -6.244 1.00 0.00 H new ATOM 479 N CYS A 34 27.463 0.460 -8.537 1.00 0.00 N ATOM 480 CA CYS A 34 28.722 0.599 -9.329 1.00 0.00 C ATOM 481 C CYS A 34 28.866 -0.589 -10.288 1.00 0.00 C ATOM 482 O CYS A 34 27.896 -1.167 -10.739 1.00 0.00 O ATOM 483 CB CYS A 34 29.933 0.643 -8.377 1.00 0.00 C ATOM 484 SG CYS A 34 29.428 1.267 -6.756 1.00 0.00 S ATOM 0 H CYS A 34 27.231 -0.493 -8.257 1.00 0.00 H new ATOM 0 HA CYS A 34 28.681 1.524 -9.905 1.00 0.00 H new ATOM 0 HB2 CYS A 34 30.361 -0.354 -8.274 1.00 0.00 H new ATOM 0 HB3 CYS A 34 30.711 1.282 -8.795 1.00 0.00 H new ATOM 0 HG CYS A 34 28.682 0.382 -6.164 1.00 0.00 H new ATOM 489 N GLY A 35 30.083 -0.951 -10.596 1.00 0.00 N ATOM 490 CA GLY A 35 30.330 -2.095 -11.527 1.00 0.00 C ATOM 491 C GLY A 35 31.583 -1.807 -12.364 1.00 0.00 C ATOM 492 O GLY A 35 31.955 -2.573 -13.232 1.00 0.00 O ATOM 0 H GLY A 35 30.926 -0.500 -10.240 1.00 0.00 H new ATOM 0 HA2 GLY A 35 30.461 -3.017 -10.961 1.00 0.00 H new ATOM 0 HA3 GLY A 35 29.469 -2.241 -12.179 1.00 0.00 H new ATOM 496 N LEU A 36 32.233 -0.704 -12.110 1.00 0.00 N ATOM 497 CA LEU A 36 33.455 -0.348 -12.883 1.00 0.00 C ATOM 498 C LEU A 36 34.622 -1.241 -12.459 1.00 0.00 C ATOM 499 O LEU A 36 34.609 -1.843 -11.395 1.00 0.00 O ATOM 500 CB LEU A 36 33.817 1.112 -12.608 1.00 0.00 C ATOM 501 CG LEU A 36 32.623 2.013 -12.939 1.00 0.00 C ATOM 502 CD1 LEU A 36 32.989 3.465 -12.619 1.00 0.00 C ATOM 503 CD2 LEU A 36 32.263 1.885 -14.428 1.00 0.00 C ATOM 0 H LEU A 36 31.966 -0.029 -11.393 1.00 0.00 H new ATOM 0 HA LEU A 36 33.260 -0.492 -13.946 1.00 0.00 H new ATOM 0 HB2 LEU A 36 34.099 1.236 -11.562 1.00 0.00 H new ATOM 0 HB3 LEU A 36 34.680 1.402 -13.207 1.00 0.00 H new ATOM 0 HG LEU A 36 31.763 1.709 -12.343 1.00 0.00 H new ATOM 0 HD11 LEU A 36 32.144 4.113 -12.852 1.00 0.00 H new ATOM 0 HD12 LEU A 36 33.233 3.554 -11.560 1.00 0.00 H new ATOM 0 HD13 LEU A 36 33.850 3.763 -13.217 1.00 0.00 H new ATOM 0 HD21 LEU A 36 31.413 2.529 -14.654 1.00 0.00 H new ATOM 0 HD22 LEU A 36 33.117 2.185 -15.036 1.00 0.00 H new ATOM 0 HD23 LEU A 36 32.003 0.850 -14.652 1.00 0.00 H new ATOM 515 N ALA A 37 35.633 -1.335 -13.292 1.00 0.00 N ATOM 516 CA ALA A 37 36.820 -2.185 -12.963 1.00 0.00 C ATOM 517 C ALA A 37 38.086 -1.324 -12.978 1.00 0.00 C ATOM 518 O ALA A 37 38.275 -0.492 -13.850 1.00 0.00 O ATOM 519 CB ALA A 37 36.949 -3.290 -14.012 1.00 0.00 C ATOM 0 H ALA A 37 35.685 -0.856 -14.191 1.00 0.00 H new ATOM 0 HA ALA A 37 36.692 -2.625 -11.974 1.00 0.00 H new ATOM 0 HB1 ALA A 37 37.812 -3.914 -13.779 1.00 0.00 H new ATOM 0 HB2 ALA A 37 36.047 -3.902 -14.008 1.00 0.00 H new ATOM 0 HB3 ALA A 37 37.080 -2.843 -14.997 1.00 0.00 H new ATOM 525 N TYR A 38 38.956 -1.526 -12.013 1.00 0.00 N ATOM 526 CA TYR A 38 40.229 -0.740 -11.939 1.00 0.00 C ATOM 527 C TYR A 38 41.419 -1.722 -11.982 1.00 0.00 C ATOM 528 O TYR A 38 41.654 -2.444 -11.024 1.00 0.00 O ATOM 529 CB TYR A 38 40.260 0.049 -10.626 1.00 0.00 C ATOM 530 CG TYR A 38 38.885 0.610 -10.357 1.00 0.00 C ATOM 531 CD1 TYR A 38 38.454 1.759 -11.029 1.00 0.00 C ATOM 532 CD2 TYR A 38 38.038 -0.022 -9.437 1.00 0.00 C ATOM 533 CE1 TYR A 38 37.174 2.274 -10.786 1.00 0.00 C ATOM 534 CE2 TYR A 38 36.760 0.492 -9.196 1.00 0.00 C ATOM 535 CZ TYR A 38 36.329 1.642 -9.867 1.00 0.00 C ATOM 536 OH TYR A 38 35.068 2.149 -9.629 1.00 0.00 O ATOM 0 H TYR A 38 38.835 -2.210 -11.266 1.00 0.00 H new ATOM 0 HA TYR A 38 40.292 -0.046 -12.777 1.00 0.00 H new ATOM 0 HB2 TYR A 38 40.570 -0.598 -9.805 1.00 0.00 H new ATOM 0 HB3 TYR A 38 40.990 0.856 -10.689 1.00 0.00 H new ATOM 0 HD1 TYR A 38 39.108 2.249 -11.735 1.00 0.00 H new ATOM 0 HD2 TYR A 38 38.372 -0.906 -8.914 1.00 0.00 H new ATOM 0 HE1 TYR A 38 36.840 3.158 -11.308 1.00 0.00 H new ATOM 0 HE2 TYR A 38 36.105 0.001 -8.491 1.00 0.00 H new ATOM 0 HH TYR A 38 34.563 1.521 -9.071 1.00 0.00 H new ATOM 546 N PRO A 39 42.159 -1.783 -13.076 1.00 0.00 N ATOM 547 CA PRO A 39 43.314 -2.715 -13.195 1.00 0.00 C ATOM 548 C PRO A 39 44.566 -2.190 -12.481 1.00 0.00 C ATOM 549 O PRO A 39 44.775 -0.998 -12.369 1.00 0.00 O ATOM 550 CB PRO A 39 43.529 -2.818 -14.710 1.00 0.00 C ATOM 551 CG PRO A 39 43.103 -1.488 -15.246 1.00 0.00 C ATOM 552 CD PRO A 39 41.994 -0.979 -14.310 1.00 0.00 C ATOM 0 HA PRO A 39 43.121 -3.678 -12.722 1.00 0.00 H new ATOM 0 HB2 PRO A 39 44.572 -3.025 -14.949 1.00 0.00 H new ATOM 0 HB3 PRO A 39 42.937 -3.626 -15.140 1.00 0.00 H new ATOM 0 HG2 PRO A 39 43.941 -0.792 -15.270 1.00 0.00 H new ATOM 0 HG3 PRO A 39 42.737 -1.580 -16.268 1.00 0.00 H new ATOM 0 HD2 PRO A 39 42.102 0.087 -14.108 1.00 0.00 H new ATOM 0 HD3 PRO A 39 41.006 -1.122 -14.749 1.00 0.00 H new ATOM 560 N VAL A 40 45.400 -3.073 -12.003 1.00 0.00 N ATOM 561 CA VAL A 40 46.641 -2.635 -11.299 1.00 0.00 C ATOM 562 C VAL A 40 47.726 -2.338 -12.334 1.00 0.00 C ATOM 563 O VAL A 40 47.948 -3.114 -13.243 1.00 0.00 O ATOM 564 CB VAL A 40 47.115 -3.745 -10.359 1.00 0.00 C ATOM 565 CG1 VAL A 40 48.469 -3.368 -9.754 1.00 0.00 C ATOM 566 CG2 VAL A 40 46.088 -3.928 -9.238 1.00 0.00 C ATOM 0 H VAL A 40 45.275 -4.083 -12.070 1.00 0.00 H new ATOM 0 HA VAL A 40 46.436 -1.737 -10.717 1.00 0.00 H new ATOM 0 HB VAL A 40 47.219 -4.675 -10.918 1.00 0.00 H new ATOM 0 HG11 VAL A 40 48.802 -4.162 -9.085 1.00 0.00 H new ATOM 0 HG12 VAL A 40 49.200 -3.235 -10.552 1.00 0.00 H new ATOM 0 HG13 VAL A 40 48.371 -2.438 -9.193 1.00 0.00 H new ATOM 0 HG21 VAL A 40 46.421 -4.718 -8.565 1.00 0.00 H new ATOM 0 HG22 VAL A 40 45.987 -2.996 -8.682 1.00 0.00 H new ATOM 0 HG23 VAL A 40 45.124 -4.200 -9.668 1.00 0.00 H new ATOM 576 N ARG A 41 48.399 -1.215 -12.209 1.00 0.00 N ATOM 577 CA ARG A 41 49.473 -0.860 -13.196 1.00 0.00 C ATOM 578 C ARG A 41 50.820 -0.769 -12.480 1.00 0.00 C ATOM 579 O ARG A 41 50.965 -0.081 -11.494 1.00 0.00 O ATOM 580 CB ARG A 41 49.139 0.489 -13.841 1.00 0.00 C ATOM 581 CG ARG A 41 50.177 0.818 -14.919 1.00 0.00 C ATOM 582 CD ARG A 41 49.858 2.181 -15.535 1.00 0.00 C ATOM 583 NE ARG A 41 48.563 2.103 -16.273 1.00 0.00 N ATOM 584 CZ ARG A 41 48.532 1.668 -17.505 1.00 0.00 C ATOM 585 NH1 ARG A 41 49.634 1.289 -18.094 1.00 0.00 N ATOM 586 NH2 ARG A 41 47.397 1.608 -18.147 1.00 0.00 N ATOM 0 H ARG A 41 48.251 -0.530 -11.467 1.00 0.00 H new ATOM 0 HA ARG A 41 49.530 -1.629 -13.966 1.00 0.00 H new ATOM 0 HB2 ARG A 41 48.142 0.456 -14.281 1.00 0.00 H new ATOM 0 HB3 ARG A 41 49.127 1.272 -13.083 1.00 0.00 H new ATOM 0 HG2 ARG A 41 51.177 0.828 -14.485 1.00 0.00 H new ATOM 0 HG3 ARG A 41 50.172 0.048 -15.691 1.00 0.00 H new ATOM 0 HD2 ARG A 41 49.799 2.940 -14.755 1.00 0.00 H new ATOM 0 HD3 ARG A 41 50.657 2.482 -16.212 1.00 0.00 H new ATOM 0 HE ARG A 41 47.699 2.390 -15.814 1.00 0.00 H new ATOM 0 HH11 ARG A 41 50.521 1.332 -17.593 1.00 0.00 H new ATOM 0 HH12 ARG A 41 49.608 0.950 -19.056 1.00 0.00 H new ATOM 0 HH21 ARG A 41 46.535 1.901 -17.687 1.00 0.00 H new ATOM 0 HH22 ARG A 41 47.372 1.269 -19.109 1.00 0.00 H new ATOM 600 N ASP A 42 51.805 -1.465 -12.979 1.00 0.00 N ATOM 601 CA ASP A 42 53.157 -1.432 -12.349 1.00 0.00 C ATOM 602 C ASP A 42 53.052 -1.811 -10.869 1.00 0.00 C ATOM 603 O ASP A 42 53.834 -1.374 -10.047 1.00 0.00 O ATOM 604 CB ASP A 42 53.757 -0.030 -12.486 1.00 0.00 C ATOM 605 CG ASP A 42 54.115 0.223 -13.952 1.00 0.00 C ATOM 606 OD1 ASP A 42 54.141 -0.734 -14.707 1.00 0.00 O ATOM 607 OD2 ASP A 42 54.356 1.369 -14.294 1.00 0.00 O ATOM 0 H ASP A 42 51.731 -2.061 -13.804 1.00 0.00 H new ATOM 0 HA ASP A 42 53.804 -2.149 -12.854 1.00 0.00 H new ATOM 0 HB2 ASP A 42 53.045 0.719 -12.139 1.00 0.00 H new ATOM 0 HB3 ASP A 42 54.646 0.061 -11.861 1.00 0.00 H new ATOM 612 N GLY A 43 52.104 -2.638 -10.526 1.00 0.00 N ATOM 613 CA GLY A 43 51.959 -3.064 -9.104 1.00 0.00 C ATOM 614 C GLY A 43 51.248 -1.976 -8.299 1.00 0.00 C ATOM 615 O GLY A 43 51.134 -2.070 -7.094 1.00 0.00 O ATOM 0 H GLY A 43 51.422 -3.039 -11.170 1.00 0.00 H new ATOM 0 HA2 GLY A 43 51.394 -3.994 -9.051 1.00 0.00 H new ATOM 0 HA3 GLY A 43 52.941 -3.262 -8.674 1.00 0.00 H new ATOM 619 N ILE A 44 50.770 -0.944 -8.952 1.00 0.00 N ATOM 620 CA ILE A 44 50.064 0.160 -8.228 1.00 0.00 C ATOM 621 C ILE A 44 48.601 0.239 -8.719 1.00 0.00 C ATOM 622 O ILE A 44 48.352 0.240 -9.914 1.00 0.00 O ATOM 623 CB ILE A 44 50.767 1.486 -8.532 1.00 0.00 C ATOM 624 CG1 ILE A 44 52.270 1.331 -8.280 1.00 0.00 C ATOM 625 CG2 ILE A 44 50.206 2.576 -7.615 1.00 0.00 C ATOM 626 CD1 ILE A 44 52.988 2.645 -8.601 1.00 0.00 C ATOM 0 H ILE A 44 50.839 -0.818 -9.962 1.00 0.00 H new ATOM 0 HA ILE A 44 50.081 -0.033 -7.155 1.00 0.00 H new ATOM 0 HB ILE A 44 50.599 1.762 -9.573 1.00 0.00 H new ATOM 0 HG12 ILE A 44 52.447 1.054 -7.241 1.00 0.00 H new ATOM 0 HG13 ILE A 44 52.671 0.527 -8.897 1.00 0.00 H new ATOM 0 HG21 ILE A 44 50.704 3.522 -7.828 1.00 0.00 H new ATOM 0 HG22 ILE A 44 49.135 2.682 -7.789 1.00 0.00 H new ATOM 0 HG23 ILE A 44 50.379 2.301 -6.575 1.00 0.00 H new ATOM 0 HD11 ILE A 44 54.057 2.529 -8.420 1.00 0.00 H new ATOM 0 HD12 ILE A 44 52.823 2.904 -9.647 1.00 0.00 H new ATOM 0 HD13 ILE A 44 52.596 3.439 -7.965 1.00 0.00 H new ATOM 638 N PRO A 45 47.632 0.305 -7.820 1.00 0.00 N ATOM 639 CA PRO A 45 46.193 0.391 -8.211 1.00 0.00 C ATOM 640 C PRO A 45 45.835 1.776 -8.763 1.00 0.00 C ATOM 641 O PRO A 45 46.364 2.783 -8.332 1.00 0.00 O ATOM 642 CB PRO A 45 45.440 0.092 -6.907 1.00 0.00 C ATOM 643 CG PRO A 45 46.364 0.534 -5.820 1.00 0.00 C ATOM 644 CD PRO A 45 47.785 0.308 -6.347 1.00 0.00 C ATOM 0 HA PRO A 45 45.938 -0.303 -9.012 1.00 0.00 H new ATOM 0 HB2 PRO A 45 44.494 0.631 -6.865 1.00 0.00 H new ATOM 0 HB3 PRO A 45 45.206 -0.969 -6.820 1.00 0.00 H new ATOM 0 HG2 PRO A 45 46.202 1.584 -5.575 1.00 0.00 H new ATOM 0 HG3 PRO A 45 46.192 -0.037 -4.907 1.00 0.00 H new ATOM 0 HD2 PRO A 45 48.461 1.097 -6.019 1.00 0.00 H new ATOM 0 HD3 PRO A 45 48.197 -0.635 -5.988 1.00 0.00 H new ATOM 652 N VAL A 46 44.940 1.833 -9.716 1.00 0.00 N ATOM 653 CA VAL A 46 44.541 3.148 -10.305 1.00 0.00 C ATOM 654 C VAL A 46 43.208 3.590 -9.703 1.00 0.00 C ATOM 655 O VAL A 46 42.238 2.856 -9.710 1.00 0.00 O ATOM 656 CB VAL A 46 44.391 2.999 -11.819 1.00 0.00 C ATOM 657 CG1 VAL A 46 44.025 4.353 -12.435 1.00 0.00 C ATOM 658 CG2 VAL A 46 45.713 2.506 -12.410 1.00 0.00 C ATOM 0 H VAL A 46 44.466 1.022 -10.114 1.00 0.00 H new ATOM 0 HA VAL A 46 45.305 3.894 -10.085 1.00 0.00 H new ATOM 0 HB VAL A 46 43.602 2.280 -12.039 1.00 0.00 H new ATOM 0 HG11 VAL A 46 43.919 4.245 -13.514 1.00 0.00 H new ATOM 0 HG12 VAL A 46 43.084 4.703 -12.011 1.00 0.00 H new ATOM 0 HG13 VAL A 46 44.812 5.076 -12.219 1.00 0.00 H new ATOM 0 HG21 VAL A 46 45.611 2.398 -13.490 1.00 0.00 H new ATOM 0 HG22 VAL A 46 46.501 3.226 -12.190 1.00 0.00 H new ATOM 0 HG23 VAL A 46 45.970 1.542 -11.972 1.00 0.00 H new ATOM 668 N LEU A 47 43.159 4.787 -9.181 1.00 0.00 N ATOM 669 CA LEU A 47 41.897 5.310 -8.566 1.00 0.00 C ATOM 670 C LEU A 47 41.383 6.478 -9.406 1.00 0.00 C ATOM 671 O LEU A 47 40.794 7.410 -8.894 1.00 0.00 O ATOM 672 CB LEU A 47 42.206 5.793 -7.148 1.00 0.00 C ATOM 673 CG LEU A 47 42.784 4.638 -6.322 1.00 0.00 C ATOM 674 CD1 LEU A 47 43.186 5.157 -4.939 1.00 0.00 C ATOM 675 CD2 LEU A 47 41.734 3.520 -6.169 1.00 0.00 C ATOM 0 H LEU A 47 43.947 5.434 -9.153 1.00 0.00 H new ATOM 0 HA LEU A 47 41.139 4.527 -8.530 1.00 0.00 H new ATOM 0 HB2 LEU A 47 42.916 6.619 -7.182 1.00 0.00 H new ATOM 0 HB3 LEU A 47 41.299 6.171 -6.677 1.00 0.00 H new ATOM 0 HG LEU A 47 43.659 4.234 -6.832 1.00 0.00 H new ATOM 0 HD11 LEU A 47 43.598 4.338 -4.349 1.00 0.00 H new ATOM 0 HD12 LEU A 47 43.937 5.939 -5.048 1.00 0.00 H new ATOM 0 HD13 LEU A 47 42.310 5.564 -4.434 1.00 0.00 H new ATOM 0 HD21 LEU A 47 42.154 2.704 -5.581 1.00 0.00 H new ATOM 0 HD22 LEU A 47 40.853 3.915 -5.664 1.00 0.00 H new ATOM 0 HD23 LEU A 47 41.451 3.149 -7.154 1.00 0.00 H new ATOM 687 N LEU A 48 41.615 6.437 -10.696 1.00 0.00 N ATOM 688 CA LEU A 48 41.157 7.547 -11.589 1.00 0.00 C ATOM 689 C LEU A 48 39.982 7.070 -12.447 1.00 0.00 C ATOM 690 O LEU A 48 40.015 6.018 -13.057 1.00 0.00 O ATOM 691 CB LEU A 48 42.313 7.968 -12.500 1.00 0.00 C ATOM 692 CG LEU A 48 43.532 8.346 -11.652 1.00 0.00 C ATOM 693 CD1 LEU A 48 44.684 8.747 -12.577 1.00 0.00 C ATOM 694 CD2 LEU A 48 43.182 9.520 -10.720 1.00 0.00 C ATOM 0 H LEU A 48 42.104 5.678 -11.171 1.00 0.00 H new ATOM 0 HA LEU A 48 40.837 8.394 -10.981 1.00 0.00 H new ATOM 0 HB2 LEU A 48 42.569 7.154 -13.178 1.00 0.00 H new ATOM 0 HB3 LEU A 48 42.012 8.814 -13.117 1.00 0.00 H new ATOM 0 HG LEU A 48 43.829 7.491 -11.045 1.00 0.00 H new ATOM 0 HD11 LEU A 48 45.554 9.017 -11.979 1.00 0.00 H new ATOM 0 HD12 LEU A 48 44.937 7.910 -13.227 1.00 0.00 H new ATOM 0 HD13 LEU A 48 44.383 9.600 -13.185 1.00 0.00 H new ATOM 0 HD21 LEU A 48 44.054 9.782 -10.121 1.00 0.00 H new ATOM 0 HD22 LEU A 48 42.880 10.381 -11.317 1.00 0.00 H new ATOM 0 HD23 LEU A 48 42.363 9.230 -10.061 1.00 0.00 H new ATOM 706 N VAL A 49 38.940 7.849 -12.495 1.00 0.00 N ATOM 707 CA VAL A 49 37.750 7.468 -13.305 1.00 0.00 C ATOM 708 C VAL A 49 38.125 7.435 -14.787 1.00 0.00 C ATOM 709 O VAL A 49 37.727 6.552 -15.520 1.00 0.00 O ATOM 710 CB VAL A 49 36.639 8.491 -13.074 1.00 0.00 C ATOM 711 CG1 VAL A 49 35.437 8.147 -13.955 1.00 0.00 C ATOM 712 CG2 VAL A 49 36.225 8.458 -11.601 1.00 0.00 C ATOM 0 H VAL A 49 38.860 8.740 -12.005 1.00 0.00 H new ATOM 0 HA VAL A 49 37.403 6.479 -13.005 1.00 0.00 H new ATOM 0 HB VAL A 49 36.997 9.488 -13.330 1.00 0.00 H new ATOM 0 HG11 VAL A 49 34.644 8.877 -13.790 1.00 0.00 H new ATOM 0 HG12 VAL A 49 35.736 8.167 -15.003 1.00 0.00 H new ATOM 0 HG13 VAL A 49 35.072 7.152 -13.701 1.00 0.00 H new ATOM 0 HG21 VAL A 49 35.432 9.186 -11.429 1.00 0.00 H new ATOM 0 HG22 VAL A 49 35.864 7.462 -11.347 1.00 0.00 H new ATOM 0 HG23 VAL A 49 37.084 8.703 -10.976 1.00 0.00 H new ATOM 722 N ASP A 50 38.879 8.398 -15.236 1.00 0.00 N ATOM 723 CA ASP A 50 39.271 8.431 -16.674 1.00 0.00 C ATOM 724 C ASP A 50 40.041 7.154 -17.025 1.00 0.00 C ATOM 725 O ASP A 50 40.159 6.789 -18.178 1.00 0.00 O ATOM 726 CB ASP A 50 40.156 9.654 -16.927 1.00 0.00 C ATOM 727 CG ASP A 50 41.189 9.778 -15.804 1.00 0.00 C ATOM 728 OD1 ASP A 50 40.786 10.036 -14.683 1.00 0.00 O ATOM 729 OD2 ASP A 50 42.364 9.608 -16.085 1.00 0.00 O ATOM 0 H ASP A 50 39.242 9.165 -14.670 1.00 0.00 H new ATOM 0 HA ASP A 50 38.378 8.493 -17.296 1.00 0.00 H new ATOM 0 HB2 ASP A 50 40.659 9.559 -17.889 1.00 0.00 H new ATOM 0 HB3 ASP A 50 39.545 10.555 -16.974 1.00 0.00 H new ATOM 734 N GLU A 51 40.564 6.472 -16.039 1.00 0.00 N ATOM 735 CA GLU A 51 41.327 5.210 -16.307 1.00 0.00 C ATOM 736 C GLU A 51 40.443 4.010 -15.963 1.00 0.00 C ATOM 737 O GLU A 51 40.746 2.883 -16.304 1.00 0.00 O ATOM 738 CB GLU A 51 42.563 5.176 -15.415 1.00 0.00 C ATOM 739 CG GLU A 51 43.461 6.372 -15.731 1.00 0.00 C ATOM 740 CD GLU A 51 43.991 6.256 -17.162 1.00 0.00 C ATOM 741 OE1 GLU A 51 44.545 5.219 -17.485 1.00 0.00 O ATOM 742 OE2 GLU A 51 43.830 7.206 -17.910 1.00 0.00 O ATOM 0 H GLU A 51 40.497 6.733 -15.055 1.00 0.00 H new ATOM 0 HA GLU A 51 41.620 5.173 -17.356 1.00 0.00 H new ATOM 0 HB2 GLU A 51 42.267 5.199 -14.366 1.00 0.00 H new ATOM 0 HB3 GLU A 51 43.111 4.247 -15.572 1.00 0.00 H new ATOM 0 HG2 GLU A 51 42.901 7.300 -15.614 1.00 0.00 H new ATOM 0 HG3 GLU A 51 44.292 6.411 -15.027 1.00 0.00 H new ATOM 749 N ALA A 52 39.359 4.244 -15.278 1.00 0.00 N ATOM 750 CA ALA A 52 38.457 3.120 -14.897 1.00 0.00 C ATOM 751 C ALA A 52 38.026 2.361 -16.149 1.00 0.00 C ATOM 752 O ALA A 52 37.834 2.942 -17.200 1.00 0.00 O ATOM 753 CB ALA A 52 37.216 3.677 -14.197 1.00 0.00 C ATOM 0 H ALA A 52 39.058 5.167 -14.965 1.00 0.00 H new ATOM 0 HA ALA A 52 38.988 2.445 -14.225 1.00 0.00 H new ATOM 0 HB1 ALA A 52 36.556 2.856 -13.918 1.00 0.00 H new ATOM 0 HB2 ALA A 52 37.517 4.221 -13.302 1.00 0.00 H new ATOM 0 HB3 ALA A 52 36.690 4.352 -14.872 1.00 0.00 H new ATOM 759 N ARG A 53 37.869 1.065 -16.041 1.00 0.00 N ATOM 760 CA ARG A 53 37.442 0.249 -17.221 1.00 0.00 C ATOM 761 C ARG A 53 36.008 -0.229 -17.007 1.00 0.00 C ATOM 762 O ARG A 53 35.620 -0.607 -15.910 1.00 0.00 O ATOM 763 CB ARG A 53 38.368 -0.957 -17.370 1.00 0.00 C ATOM 764 CG ARG A 53 37.981 -1.745 -18.623 1.00 0.00 C ATOM 765 CD ARG A 53 38.978 -2.882 -18.827 1.00 0.00 C ATOM 766 NE ARG A 53 40.314 -2.307 -19.146 1.00 0.00 N ATOM 767 CZ ARG A 53 41.358 -3.083 -19.219 1.00 0.00 C ATOM 768 NH1 ARG A 53 41.232 -4.365 -19.012 1.00 0.00 N ATOM 769 NH2 ARG A 53 42.528 -2.578 -19.496 1.00 0.00 N ATOM 0 H ARG A 53 38.019 0.534 -15.183 1.00 0.00 H new ATOM 0 HA ARG A 53 37.494 0.855 -18.125 1.00 0.00 H new ATOM 0 HB2 ARG A 53 39.404 -0.627 -17.441 1.00 0.00 H new ATOM 0 HB3 ARG A 53 38.296 -1.595 -16.489 1.00 0.00 H new ATOM 0 HG2 ARG A 53 36.972 -2.144 -18.519 1.00 0.00 H new ATOM 0 HG3 ARG A 53 37.976 -1.089 -19.493 1.00 0.00 H new ATOM 0 HD2 ARG A 53 39.038 -3.496 -17.928 1.00 0.00 H new ATOM 0 HD3 ARG A 53 38.646 -3.533 -19.636 1.00 0.00 H new ATOM 0 HE ARG A 53 40.412 -1.305 -19.308 1.00 0.00 H new ATOM 0 HH11 ARG A 53 40.317 -4.759 -18.793 1.00 0.00 H new ATOM 0 HH12 ARG A 53 42.049 -4.973 -19.069 1.00 0.00 H new ATOM 0 HH21 ARG A 53 42.626 -1.575 -19.656 1.00 0.00 H new ATOM 0 HH22 ARG A 53 43.345 -3.186 -19.553 1.00 0.00 H new ATOM 783 N ARG A 54 35.215 -0.200 -18.045 1.00 0.00 N ATOM 784 CA ARG A 54 33.795 -0.633 -17.926 1.00 0.00 C ATOM 785 C ARG A 54 33.708 -2.160 -18.115 1.00 0.00 C ATOM 786 O ARG A 54 34.545 -2.750 -18.769 1.00 0.00 O ATOM 787 CB ARG A 54 32.968 0.075 -19.011 1.00 0.00 C ATOM 788 CG ARG A 54 32.613 1.490 -18.544 1.00 0.00 C ATOM 789 CD ARG A 54 31.799 2.210 -19.623 1.00 0.00 C ATOM 790 NE ARG A 54 30.391 1.716 -19.604 1.00 0.00 N ATOM 791 CZ ARG A 54 29.602 2.024 -18.610 1.00 0.00 C ATOM 792 NH1 ARG A 54 30.047 2.752 -17.623 1.00 0.00 N ATOM 793 NH2 ARG A 54 28.369 1.601 -18.603 1.00 0.00 N ATOM 0 H ARG A 54 35.494 0.108 -18.977 1.00 0.00 H new ATOM 0 HA ARG A 54 33.406 -0.373 -16.941 1.00 0.00 H new ATOM 0 HB2 ARG A 54 33.533 0.119 -19.942 1.00 0.00 H new ATOM 0 HB3 ARG A 54 32.059 -0.490 -19.216 1.00 0.00 H new ATOM 0 HG2 ARG A 54 32.042 1.443 -17.617 1.00 0.00 H new ATOM 0 HG3 ARG A 54 33.523 2.050 -18.330 1.00 0.00 H new ATOM 0 HD2 ARG A 54 31.819 3.286 -19.450 1.00 0.00 H new ATOM 0 HD3 ARG A 54 32.242 2.036 -20.603 1.00 0.00 H new ATOM 0 HE ARG A 54 30.044 1.137 -20.369 1.00 0.00 H new ATOM 0 HH11 ARG A 54 31.012 3.081 -17.627 1.00 0.00 H new ATOM 0 HH12 ARG A 54 29.430 2.992 -16.847 1.00 0.00 H new ATOM 0 HH21 ARG A 54 28.021 1.030 -19.373 1.00 0.00 H new ATOM 0 HH22 ARG A 54 27.752 1.841 -17.827 1.00 0.00 H new ATOM 807 N PRO A 55 32.700 -2.798 -17.558 1.00 0.00 N ATOM 808 CA PRO A 55 32.520 -4.274 -17.690 1.00 0.00 C ATOM 809 C PRO A 55 32.752 -4.779 -19.123 1.00 0.00 C ATOM 810 O PRO A 55 32.375 -4.142 -20.086 1.00 0.00 O ATOM 811 CB PRO A 55 31.057 -4.501 -17.279 1.00 0.00 C ATOM 812 CG PRO A 55 30.706 -3.359 -16.371 1.00 0.00 C ATOM 813 CD PRO A 55 31.637 -2.190 -16.731 1.00 0.00 C ATOM 0 HA PRO A 55 33.241 -4.817 -17.079 1.00 0.00 H new ATOM 0 HB2 PRO A 55 30.404 -4.522 -18.152 1.00 0.00 H new ATOM 0 HB3 PRO A 55 30.938 -5.457 -16.769 1.00 0.00 H new ATOM 0 HG2 PRO A 55 29.662 -3.073 -16.499 1.00 0.00 H new ATOM 0 HG3 PRO A 55 30.833 -3.645 -15.327 1.00 0.00 H new ATOM 0 HD2 PRO A 55 31.104 -1.414 -17.280 1.00 0.00 H new ATOM 0 HD3 PRO A 55 32.049 -1.722 -15.837 1.00 0.00 H new