USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 352 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 41 THR OG1 : rot -104:sc= 0.583 USER MOD Set 1.2: A 44 GLN : amide:sc= -1.77 K(o=-1.2,f=-0.53) USER MOD Set 2.1: A 29 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 30 GLN : amide:sc= -2.13! K(o=-2.1!,f=-1.1) USER MOD Set 2.3: A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.267) USER MOD Single : A 22 HIS : no HD1:sc= -5.22! C(o=-5.2!,f=-4.8!) USER MOD Single : A 25 LYS NZ :NH3+ 154:sc= -0.0826 (180deg=-0.481) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot 73:sc= 0.0067 USER MOD Single : A 48 HIS : no HE2:sc= -0.108 K(o=-0.11,f=-1.6) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N GLU A 15 9.724 -0.986 -3.250 1.00 0.00 N ATOM 199 CA GLU A 15 10.030 -0.064 -2.163 1.00 0.00 C ATOM 200 C GLU A 15 8.751 0.506 -1.557 1.00 0.00 C ATOM 201 O GLU A 15 8.470 0.309 -0.375 1.00 0.00 O ATOM 202 CB GLU A 15 10.921 1.074 -2.665 1.00 0.00 C ATOM 203 CG GLU A 15 12.382 0.683 -2.814 1.00 0.00 C ATOM 204 CD GLU A 15 12.894 -0.119 -1.633 1.00 0.00 C ATOM 205 OE1 GLU A 15 12.903 0.423 -0.508 1.00 0.00 O ATOM 206 OE2 GLU A 15 13.285 -1.288 -1.834 1.00 0.00 O ATOM 0 HA GLU A 15 10.562 -0.618 -1.390 1.00 0.00 H new ATOM 0 HB2 GLU A 15 10.546 1.420 -3.628 1.00 0.00 H new ATOM 0 HB3 GLU A 15 10.847 1.914 -1.974 1.00 0.00 H new ATOM 0 HG2 GLU A 15 12.507 0.100 -3.726 1.00 0.00 H new ATOM 0 HG3 GLU A 15 12.986 1.584 -2.926 1.00 0.00 H new ATOM 213 N GLU A 16 7.980 1.214 -2.376 1.00 0.00 N ATOM 214 CA GLU A 16 6.731 1.815 -1.921 1.00 0.00 C ATOM 215 C GLU A 16 5.921 0.822 -1.092 1.00 0.00 C ATOM 216 O GLU A 16 5.319 1.187 -0.083 1.00 0.00 O ATOM 217 CB GLU A 16 5.904 2.294 -3.116 1.00 0.00 C ATOM 218 CG GLU A 16 6.535 3.454 -3.867 1.00 0.00 C ATOM 219 CD GLU A 16 5.931 3.655 -5.243 1.00 0.00 C ATOM 220 OE1 GLU A 16 4.709 3.899 -5.326 1.00 0.00 O ATOM 221 OE2 GLU A 16 6.681 3.569 -6.238 1.00 0.00 O ATOM 0 H GLU A 16 8.198 1.386 -3.358 1.00 0.00 H new ATOM 0 HA GLU A 16 6.977 2.671 -1.293 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.760 1.461 -3.805 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.916 2.593 -2.767 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.415 4.367 -3.285 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.606 3.278 -3.967 1.00 0.00 H new ATOM 228 N GLU A 17 5.911 -0.434 -1.528 1.00 0.00 N ATOM 229 CA GLU A 17 5.173 -1.479 -0.827 1.00 0.00 C ATOM 230 C GLU A 17 5.813 -1.783 0.525 1.00 0.00 C ATOM 231 O GLU A 17 5.223 -1.528 1.573 1.00 0.00 O ATOM 232 CB GLU A 17 5.117 -2.751 -1.675 1.00 0.00 C ATOM 233 CG GLU A 17 4.333 -2.587 -2.967 1.00 0.00 C ATOM 234 CD GLU A 17 4.549 -3.738 -3.930 1.00 0.00 C ATOM 235 OE1 GLU A 17 5.658 -3.835 -4.497 1.00 0.00 O ATOM 236 OE2 GLU A 17 3.611 -4.540 -4.117 1.00 0.00 O ATOM 0 H GLU A 17 6.405 -0.752 -2.362 1.00 0.00 H new ATOM 0 HA GLU A 17 4.158 -1.120 -0.657 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.134 -3.063 -1.914 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.668 -3.551 -1.086 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.271 -2.506 -2.735 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.626 -1.655 -3.450 1.00 0.00 H new ATOM 243 N GLU A 18 7.024 -2.331 0.489 1.00 0.00 N ATOM 244 CA GLU A 18 7.743 -2.672 1.711 1.00 0.00 C ATOM 245 C GLU A 18 7.490 -1.633 2.799 1.00 0.00 C ATOM 246 O GLU A 18 7.051 -1.964 3.901 1.00 0.00 O ATOM 247 CB GLU A 18 9.244 -2.780 1.433 1.00 0.00 C ATOM 248 CG GLU A 18 9.608 -3.915 0.491 1.00 0.00 C ATOM 249 CD GLU A 18 9.776 -5.239 1.210 1.00 0.00 C ATOM 250 OE1 GLU A 18 10.242 -5.231 2.368 1.00 0.00 O ATOM 251 OE2 GLU A 18 9.441 -6.285 0.614 1.00 0.00 O ATOM 0 H GLU A 18 7.527 -2.548 -0.372 1.00 0.00 H new ATOM 0 HA GLU A 18 7.375 -3.637 2.061 1.00 0.00 H new ATOM 0 HB2 GLU A 18 9.595 -1.840 1.008 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.771 -2.919 2.377 1.00 0.00 H new ATOM 0 HG2 GLU A 18 8.833 -4.014 -0.269 1.00 0.00 H new ATOM 0 HG3 GLU A 18 10.534 -3.668 -0.029 1.00 0.00 H new ATOM 258 N LYS A 19 7.771 -0.373 2.483 1.00 0.00 N ATOM 259 CA LYS A 19 7.575 0.717 3.431 1.00 0.00 C ATOM 260 C LYS A 19 6.106 0.835 3.827 1.00 0.00 C ATOM 261 O LYS A 19 5.785 1.165 4.970 1.00 0.00 O ATOM 262 CB LYS A 19 8.060 2.038 2.829 1.00 0.00 C ATOM 263 CG LYS A 19 6.972 2.812 2.105 1.00 0.00 C ATOM 264 CD LYS A 19 7.551 3.706 1.022 1.00 0.00 C ATOM 265 CE LYS A 19 8.104 4.998 1.603 1.00 0.00 C ATOM 266 NZ LYS A 19 9.521 4.849 2.038 1.00 0.00 N ATOM 0 H LYS A 19 8.136 -0.082 1.576 1.00 0.00 H new ATOM 0 HA LYS A 19 8.158 0.497 4.325 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.470 2.661 3.624 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.873 1.833 2.133 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.262 2.114 1.661 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.418 3.419 2.821 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.343 3.174 0.495 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.779 3.937 0.288 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.034 5.790 0.858 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.494 5.305 2.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.978 5.783 2.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.550 4.430 2.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.025 4.230 1.372 1.00 0.00 H new ATOM 280 N LEU A 20 5.218 0.563 2.877 1.00 0.00 N ATOM 281 CA LEU A 20 3.783 0.637 3.127 1.00 0.00 C ATOM 282 C LEU A 20 3.367 -0.354 4.210 1.00 0.00 C ATOM 283 O LEU A 20 2.717 0.016 5.188 1.00 0.00 O ATOM 284 CB LEU A 20 3.006 0.360 1.839 1.00 0.00 C ATOM 285 CG LEU A 20 1.488 0.525 1.922 1.00 0.00 C ATOM 286 CD1 LEU A 20 1.129 1.935 2.367 1.00 0.00 C ATOM 287 CD2 LEU A 20 0.843 0.207 0.582 1.00 0.00 C ATOM 0 H LEU A 20 5.467 0.289 1.926 1.00 0.00 H new ATOM 0 HA LEU A 20 3.551 1.644 3.474 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.382 1.025 1.062 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.224 -0.659 1.519 1.00 0.00 H new ATOM 0 HG LEU A 20 1.105 -0.177 2.662 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.045 2.035 2.421 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.560 2.127 3.349 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.524 2.655 1.650 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.237 0.330 0.660 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.231 0.884 -0.179 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.072 -0.821 0.303 1.00 0.00 H new ATOM 299 N LEU A 21 3.747 -1.613 4.029 1.00 0.00 N ATOM 300 CA LEU A 21 3.416 -2.658 4.991 1.00 0.00 C ATOM 301 C LEU A 21 3.911 -2.291 6.386 1.00 0.00 C ATOM 302 O LEU A 21 3.250 -2.576 7.386 1.00 0.00 O ATOM 303 CB LEU A 21 4.026 -3.992 4.556 1.00 0.00 C ATOM 304 CG LEU A 21 3.400 -4.647 3.325 1.00 0.00 C ATOM 305 CD1 LEU A 21 2.293 -5.606 3.736 1.00 0.00 C ATOM 306 CD2 LEU A 21 2.864 -3.589 2.372 1.00 0.00 C ATOM 0 H LEU A 21 4.285 -1.936 3.225 1.00 0.00 H new ATOM 0 HA LEU A 21 2.331 -2.755 5.024 1.00 0.00 H new ATOM 0 HB2 LEU A 21 5.087 -3.837 4.360 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.955 -4.690 5.390 1.00 0.00 H new ATOM 0 HG LEU A 21 4.173 -5.216 2.807 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.859 -6.063 2.847 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.705 -6.384 4.379 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.521 -5.060 4.277 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.422 -4.074 1.501 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.106 -2.993 2.879 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.680 -2.941 2.051 1.00 0.00 H new ATOM 318 N HIS A 22 5.076 -1.654 6.447 1.00 0.00 N ATOM 319 CA HIS A 22 5.658 -1.244 7.720 1.00 0.00 C ATOM 320 C HIS A 22 4.796 -0.181 8.394 1.00 0.00 C ATOM 321 O HIS A 22 4.361 -0.350 9.534 1.00 0.00 O ATOM 322 CB HIS A 22 7.075 -0.710 7.509 1.00 0.00 C ATOM 323 CG HIS A 22 7.807 -0.433 8.785 1.00 0.00 C ATOM 324 ND1 HIS A 22 8.174 -1.422 9.673 1.00 0.00 N ATOM 325 CD2 HIS A 22 8.242 0.732 9.321 1.00 0.00 C ATOM 326 CE1 HIS A 22 8.802 -0.878 10.700 1.00 0.00 C ATOM 327 NE2 HIS A 22 8.857 0.428 10.511 1.00 0.00 N ATOM 0 H HIS A 22 5.636 -1.411 5.630 1.00 0.00 H new ATOM 0 HA HIS A 22 5.701 -2.118 8.370 1.00 0.00 H new ATOM 0 HB2 HIS A 22 7.643 -1.433 6.923 1.00 0.00 H new ATOM 0 HB3 HIS A 22 7.025 0.207 6.922 1.00 0.00 H new ATOM 0 HD2 HIS A 22 8.127 1.717 8.893 1.00 0.00 H new ATOM 0 HE1 HIS A 22 9.202 -1.411 11.550 1.00 0.00 H new ATOM 0 HE2 HIS A 22 9.286 1.101 11.146 1.00 0.00 H new ATOM 336 N LEU A 23 4.554 0.915 7.684 1.00 0.00 N ATOM 337 CA LEU A 23 3.745 2.007 8.213 1.00 0.00 C ATOM 338 C LEU A 23 2.319 1.543 8.491 1.00 0.00 C ATOM 339 O LEU A 23 1.848 1.596 9.627 1.00 0.00 O ATOM 340 CB LEU A 23 3.730 3.180 7.231 1.00 0.00 C ATOM 341 CG LEU A 23 4.945 4.106 7.273 1.00 0.00 C ATOM 342 CD1 LEU A 23 5.237 4.668 5.890 1.00 0.00 C ATOM 343 CD2 LEU A 23 4.723 5.232 8.272 1.00 0.00 C ATOM 0 H LEU A 23 4.907 1.071 6.740 1.00 0.00 H new ATOM 0 HA LEU A 23 4.191 2.334 9.152 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.637 2.781 6.221 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.837 3.776 7.422 1.00 0.00 H new ATOM 0 HG LEU A 23 5.809 3.525 7.596 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.105 5.325 5.940 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.441 3.849 5.200 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.374 5.233 5.537 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.598 5.881 8.289 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.847 5.811 7.979 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.564 4.811 9.265 1.00 0.00 H new ATOM 355 N ALA A 24 1.637 1.087 7.445 1.00 0.00 N ATOM 356 CA ALA A 24 0.266 0.609 7.577 1.00 0.00 C ATOM 357 C ALA A 24 0.074 -0.156 8.883 1.00 0.00 C ATOM 358 O ALA A 24 -0.912 0.044 9.592 1.00 0.00 O ATOM 359 CB ALA A 24 -0.104 -0.268 6.390 1.00 0.00 C ATOM 0 H ALA A 24 2.011 1.039 6.497 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.394 1.476 7.594 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.130 -0.618 6.502 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.016 0.309 5.470 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.569 -1.125 6.347 1.00 0.00 H new ATOM 365 N LYS A 25 1.022 -1.033 9.194 1.00 0.00 N ATOM 366 CA LYS A 25 0.959 -1.828 10.414 1.00 0.00 C ATOM 367 C LYS A 25 1.222 -0.962 11.642 1.00 0.00 C ATOM 368 O LYS A 25 0.539 -1.085 12.659 1.00 0.00 O ATOM 369 CB LYS A 25 1.975 -2.971 10.356 1.00 0.00 C ATOM 370 CG LYS A 25 2.363 -3.510 11.722 1.00 0.00 C ATOM 371 CD LYS A 25 3.570 -2.780 12.287 1.00 0.00 C ATOM 372 CE LYS A 25 4.410 -3.692 13.169 1.00 0.00 C ATOM 373 NZ LYS A 25 5.049 -4.786 12.386 1.00 0.00 N ATOM 0 H LYS A 25 1.844 -1.211 8.617 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.045 -2.246 10.494 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.562 -3.783 9.758 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.872 -2.623 9.844 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.521 -3.408 12.407 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.584 -4.575 11.645 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.182 -2.399 11.469 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.237 -1.918 12.865 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.181 -3.105 13.669 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.782 -4.123 13.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.913 -5.101 12.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.388 -5.585 12.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 5.292 -4.437 11.437 1.00 0.00 H new ATOM 387 N LEU A 26 2.215 -0.086 11.540 1.00 0.00 N ATOM 388 CA LEU A 26 2.568 0.803 12.643 1.00 0.00 C ATOM 389 C LEU A 26 1.375 1.660 13.054 1.00 0.00 C ATOM 390 O LEU A 26 0.988 1.684 14.222 1.00 0.00 O ATOM 391 CB LEU A 26 3.742 1.699 12.246 1.00 0.00 C ATOM 392 CG LEU A 26 5.090 0.999 12.065 1.00 0.00 C ATOM 393 CD1 LEU A 26 5.926 1.714 11.016 1.00 0.00 C ATOM 394 CD2 LEU A 26 5.836 0.931 13.389 1.00 0.00 C ATOM 0 H LEU A 26 2.790 0.028 10.706 1.00 0.00 H new ATOM 0 HA LEU A 26 2.860 0.188 13.494 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.489 2.203 11.313 1.00 0.00 H new ATOM 0 HB3 LEU A 26 3.856 2.472 13.006 1.00 0.00 H new ATOM 0 HG LEU A 26 4.907 -0.019 11.721 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.881 1.202 10.901 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.396 1.711 10.064 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.102 2.743 11.330 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.793 0.430 13.242 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.008 1.941 13.762 1.00 0.00 H new ATOM 0 HD23 LEU A 26 5.242 0.374 14.113 1.00 0.00 H new ATOM 406 N MET A 27 0.795 2.361 12.085 1.00 0.00 N ATOM 407 CA MET A 27 -0.356 3.218 12.346 1.00 0.00 C ATOM 408 C MET A 27 -1.433 3.019 11.284 1.00 0.00 C ATOM 409 O MET A 27 -1.489 3.732 10.282 1.00 0.00 O ATOM 410 CB MET A 27 0.072 4.686 12.387 1.00 0.00 C ATOM 411 CG MET A 27 1.353 4.924 13.170 1.00 0.00 C ATOM 412 SD MET A 27 1.858 6.655 13.167 1.00 0.00 S ATOM 413 CE MET A 27 2.857 6.713 11.681 1.00 0.00 C ATOM 0 H MET A 27 1.103 2.352 11.113 1.00 0.00 H new ATOM 0 HA MET A 27 -0.771 2.942 13.315 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.207 5.045 11.367 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.730 5.277 12.829 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.212 4.593 14.199 1.00 0.00 H new ATOM 0 HG3 MET A 27 2.152 4.316 12.746 1.00 0.00 H new ATOM 0 HE1 MET A 27 3.243 7.723 11.541 1.00 0.00 H new ATOM 0 HE2 MET A 27 3.690 6.016 11.775 1.00 0.00 H new ATOM 0 HE3 MET A 27 2.247 6.435 10.821 1.00 0.00 H new ATOM 423 N PRO A 28 -2.309 2.028 11.507 1.00 0.00 N ATOM 424 CA PRO A 28 -3.401 1.714 10.580 1.00 0.00 C ATOM 425 C PRO A 28 -4.477 2.794 10.563 1.00 0.00 C ATOM 426 O PRO A 28 -5.297 2.855 9.647 1.00 0.00 O ATOM 427 CB PRO A 28 -3.967 0.403 11.131 1.00 0.00 C ATOM 428 CG PRO A 28 -3.619 0.418 12.579 1.00 0.00 C ATOM 429 CD PRO A 28 -2.303 1.139 12.680 1.00 0.00 C ATOM 0 HA PRO A 28 -3.053 1.645 9.549 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.045 0.345 10.984 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.530 -0.459 10.628 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -4.388 0.926 13.160 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.540 -0.596 12.972 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.224 1.702 13.610 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.462 0.446 12.654 1.00 0.00 H new ATOM 437 N THR A 29 -4.469 3.647 11.583 1.00 0.00 N ATOM 438 CA THR A 29 -5.444 4.725 11.686 1.00 0.00 C ATOM 439 C THR A 29 -4.775 6.087 11.549 1.00 0.00 C ATOM 440 O THR A 29 -5.256 7.082 12.091 1.00 0.00 O ATOM 441 CB THR A 29 -6.202 4.670 13.026 1.00 0.00 C ATOM 442 OG1 THR A 29 -5.278 4.776 14.116 1.00 0.00 O ATOM 443 CG2 THR A 29 -6.992 3.376 13.149 1.00 0.00 C ATOM 0 H THR A 29 -3.797 3.612 12.350 1.00 0.00 H new ATOM 0 HA THR A 29 -6.153 4.589 10.870 1.00 0.00 H new ATOM 0 HB THR A 29 -6.900 5.507 13.058 1.00 0.00 H new ATOM 0 HG1 THR A 29 -5.768 4.742 14.964 1.00 0.00 H new ATOM 0 HG21 THR A 29 -7.519 3.360 14.103 1.00 0.00 H new ATOM 0 HG22 THR A 29 -7.714 3.312 12.335 1.00 0.00 H new ATOM 0 HG23 THR A 29 -6.310 2.527 13.097 1.00 0.00 H new ATOM 451 N GLN A 30 -3.664 6.125 10.820 1.00 0.00 N ATOM 452 CA GLN A 30 -2.929 7.367 10.612 1.00 0.00 C ATOM 453 C GLN A 30 -2.525 7.522 9.150 1.00 0.00 C ATOM 454 O GLN A 30 -1.420 7.970 8.845 1.00 0.00 O ATOM 455 CB GLN A 30 -1.686 7.404 11.503 1.00 0.00 C ATOM 456 CG GLN A 30 -2.004 7.485 12.988 1.00 0.00 C ATOM 457 CD GLN A 30 -2.960 8.613 13.319 1.00 0.00 C ATOM 458 OE1 GLN A 30 -2.705 9.774 12.996 1.00 0.00 O ATOM 459 NE2 GLN A 30 -4.070 8.278 13.967 1.00 0.00 N ATOM 0 H GLN A 30 -3.253 5.310 10.364 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.584 8.196 10.879 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.088 6.512 11.316 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -1.074 8.262 11.224 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.437 6.539 13.315 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.078 7.622 13.547 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.241 7.304 14.215 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.751 8.995 14.216 1.00 0.00 H new ATOM 468 N TRP A 31 -3.428 7.149 8.250 1.00 0.00 N ATOM 469 CA TRP A 31 -3.165 7.247 6.818 1.00 0.00 C ATOM 470 C TRP A 31 -2.763 8.667 6.434 1.00 0.00 C ATOM 471 O TRP A 31 -1.904 8.868 5.576 1.00 0.00 O ATOM 472 CB TRP A 31 -4.399 6.819 6.022 1.00 0.00 C ATOM 473 CG TRP A 31 -4.899 5.455 6.388 1.00 0.00 C ATOM 474 CD1 TRP A 31 -6.017 5.159 7.115 1.00 0.00 C ATOM 475 CD2 TRP A 31 -4.297 4.201 6.046 1.00 0.00 C ATOM 476 NE1 TRP A 31 -6.146 3.797 7.245 1.00 0.00 N ATOM 477 CE2 TRP A 31 -5.104 3.187 6.598 1.00 0.00 C ATOM 478 CE3 TRP A 31 -3.156 3.837 5.326 1.00 0.00 C ATOM 479 CZ2 TRP A 31 -4.804 1.836 6.452 1.00 0.00 C ATOM 480 CZ3 TRP A 31 -2.859 2.495 5.182 1.00 0.00 C ATOM 481 CH2 TRP A 31 -3.681 1.508 5.742 1.00 0.00 C ATOM 0 H TRP A 31 -4.348 6.776 8.486 1.00 0.00 H new ATOM 0 HA TRP A 31 -2.338 6.579 6.579 1.00 0.00 H new ATOM 0 HB2 TRP A 31 -5.196 7.545 6.183 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -4.161 6.837 4.959 1.00 0.00 H new ATOM 0 HD1 TRP A 31 -6.699 5.888 7.527 1.00 0.00 H new ATOM 0 HE1 TRP A 31 -6.896 3.318 7.743 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -2.518 4.591 4.890 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -5.435 1.073 6.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.979 2.202 4.629 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -3.423 0.467 5.611 1.00 0.00 H new ATOM 492 N ARG A 32 -3.390 9.648 7.075 1.00 0.00 N ATOM 493 CA ARG A 32 -3.098 11.049 6.799 1.00 0.00 C ATOM 494 C ARG A 32 -1.632 11.365 7.082 1.00 0.00 C ATOM 495 O ARG A 32 -1.085 12.341 6.568 1.00 0.00 O ATOM 496 CB ARG A 32 -3.998 11.956 7.640 1.00 0.00 C ATOM 497 CG ARG A 32 -5.395 12.130 7.066 1.00 0.00 C ATOM 498 CD ARG A 32 -5.396 13.083 5.882 1.00 0.00 C ATOM 499 NE ARG A 32 -5.244 14.474 6.299 1.00 0.00 N ATOM 500 CZ ARG A 32 -4.764 15.430 5.511 1.00 0.00 C ATOM 501 NH1 ARG A 32 -4.391 15.146 4.271 1.00 0.00 N ATOM 502 NH2 ARG A 32 -4.656 16.673 5.963 1.00 0.00 N ATOM 0 H ARG A 32 -4.103 9.498 7.789 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.294 11.233 5.743 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.077 11.544 8.646 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.528 12.935 7.733 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.785 11.161 6.755 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -6.063 12.509 7.840 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.586 12.818 5.202 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -6.327 12.971 5.327 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.522 14.726 7.248 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.472 14.192 3.920 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.023 15.882 3.668 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.942 16.896 6.917 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.287 17.406 5.357 1.00 0.00 H new ATOM 516 N THR A 33 -1.001 10.533 7.905 1.00 0.00 N ATOM 517 CA THR A 33 0.400 10.724 8.258 1.00 0.00 C ATOM 518 C THR A 33 1.307 9.846 7.404 1.00 0.00 C ATOM 519 O THR A 33 2.401 10.259 7.017 1.00 0.00 O ATOM 520 CB THR A 33 0.652 10.410 9.745 1.00 0.00 C ATOM 521 OG1 THR A 33 -0.168 11.247 10.569 1.00 0.00 O ATOM 522 CG2 THR A 33 2.116 10.617 10.101 1.00 0.00 C ATOM 0 H THR A 33 -1.438 9.720 8.339 1.00 0.00 H new ATOM 0 HA THR A 33 0.633 11.772 8.071 1.00 0.00 H new ATOM 0 HB THR A 33 0.396 9.365 9.921 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.003 11.040 11.512 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.270 10.389 11.156 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.735 9.957 9.493 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.394 11.653 9.909 1.00 0.00 H new ATOM 530 N ILE A 34 0.846 8.634 7.113 1.00 0.00 N ATOM 531 CA ILE A 34 1.617 7.699 6.303 1.00 0.00 C ATOM 532 C ILE A 34 1.700 8.166 4.854 1.00 0.00 C ATOM 533 O ILE A 34 2.624 7.804 4.126 1.00 0.00 O ATOM 534 CB ILE A 34 1.006 6.286 6.341 1.00 0.00 C ATOM 535 CG1 ILE A 34 0.892 5.793 7.785 1.00 0.00 C ATOM 536 CG2 ILE A 34 1.844 5.324 5.512 1.00 0.00 C ATOM 537 CD1 ILE A 34 -0.088 4.655 7.960 1.00 0.00 C ATOM 0 H ILE A 34 -0.057 8.277 7.426 1.00 0.00 H new ATOM 0 HA ILE A 34 2.620 7.664 6.729 1.00 0.00 H new ATOM 0 HB ILE A 34 0.005 6.328 5.912 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.875 5.471 8.129 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.588 6.624 8.421 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.399 4.330 5.549 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.878 5.669 4.478 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.856 5.284 5.914 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.117 4.357 9.008 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.081 4.978 7.647 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.226 3.807 7.351 1.00 0.00 H new ATOM 549 N ALA A 35 0.728 8.974 4.442 1.00 0.00 N ATOM 550 CA ALA A 35 0.693 9.494 3.080 1.00 0.00 C ATOM 551 C ALA A 35 1.925 10.344 2.786 1.00 0.00 C ATOM 552 O ALA A 35 2.696 10.065 1.868 1.00 0.00 O ATOM 553 CB ALA A 35 -0.575 10.305 2.858 1.00 0.00 C ATOM 0 H ALA A 35 -0.045 9.282 5.031 1.00 0.00 H new ATOM 0 HA ALA A 35 0.695 8.648 2.393 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.588 10.687 1.837 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.446 9.670 3.019 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.600 11.140 3.558 1.00 0.00 H new ATOM 559 N PRO A 36 2.115 11.407 3.581 1.00 0.00 N ATOM 560 CA PRO A 36 3.252 12.319 3.425 1.00 0.00 C ATOM 561 C PRO A 36 4.575 11.669 3.813 1.00 0.00 C ATOM 562 O PRO A 36 5.648 12.193 3.511 1.00 0.00 O ATOM 563 CB PRO A 36 2.920 13.467 4.381 1.00 0.00 C ATOM 564 CG PRO A 36 2.030 12.859 5.409 1.00 0.00 C ATOM 565 CD PRO A 36 1.236 11.800 4.695 1.00 0.00 C ATOM 0 HA PRO A 36 3.383 12.633 2.389 1.00 0.00 H new ATOM 0 HB2 PRO A 36 3.822 13.879 4.833 1.00 0.00 H new ATOM 0 HB3 PRO A 36 2.422 14.285 3.860 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.612 12.428 6.223 1.00 0.00 H new ATOM 0 HG3 PRO A 36 1.373 13.609 5.849 1.00 0.00 H new ATOM 0 HD2 PRO A 36 1.013 10.956 5.348 1.00 0.00 H new ATOM 0 HD3 PRO A 36 0.282 12.186 4.337 1.00 0.00 H new ATOM 573 N ILE A 37 4.492 10.524 4.483 1.00 0.00 N ATOM 574 CA ILE A 37 5.684 9.802 4.911 1.00 0.00 C ATOM 575 C ILE A 37 6.144 8.817 3.841 1.00 0.00 C ATOM 576 O ILE A 37 7.315 8.441 3.792 1.00 0.00 O ATOM 577 CB ILE A 37 5.438 9.037 6.225 1.00 0.00 C ATOM 578 CG1 ILE A 37 5.238 10.018 7.382 1.00 0.00 C ATOM 579 CG2 ILE A 37 6.597 8.096 6.515 1.00 0.00 C ATOM 580 CD1 ILE A 37 4.707 9.368 8.640 1.00 0.00 C ATOM 0 H ILE A 37 3.612 10.077 4.741 1.00 0.00 H new ATOM 0 HA ILE A 37 6.462 10.547 5.074 1.00 0.00 H new ATOM 0 HB ILE A 37 4.531 8.442 6.118 1.00 0.00 H new ATOM 0 HG12 ILE A 37 6.189 10.502 7.606 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.548 10.801 7.068 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.408 7.563 7.447 1.00 0.00 H new ATOM 0 HG22 ILE A 37 6.696 7.379 5.700 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.518 8.671 6.606 1.00 0.00 H new ATOM 0 HD11 ILE A 37 4.590 10.123 9.418 1.00 0.00 H new ATOM 0 HD12 ILE A 37 3.741 8.908 8.432 1.00 0.00 H new ATOM 0 HD13 ILE A 37 5.407 8.604 8.978 1.00 0.00 H new ATOM 592 N ILE A 38 5.214 8.406 2.985 1.00 0.00 N ATOM 593 CA ILE A 38 5.525 7.467 1.914 1.00 0.00 C ATOM 594 C ILE A 38 5.626 8.181 0.570 1.00 0.00 C ATOM 595 O ILE A 38 6.437 7.815 -0.279 1.00 0.00 O ATOM 596 CB ILE A 38 4.463 6.356 1.814 1.00 0.00 C ATOM 597 CG1 ILE A 38 4.483 5.487 3.073 1.00 0.00 C ATOM 598 CG2 ILE A 38 4.700 5.507 0.574 1.00 0.00 C ATOM 599 CD1 ILE A 38 3.632 4.241 2.960 1.00 0.00 C ATOM 0 H ILE A 38 4.240 8.708 3.012 1.00 0.00 H new ATOM 0 HA ILE A 38 6.488 7.017 2.157 1.00 0.00 H new ATOM 0 HB ILE A 38 3.480 6.819 1.731 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.511 5.197 3.288 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.135 6.079 3.919 1.00 0.00 H new ATOM 0 HG21 ILE A 38 3.942 4.726 0.517 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.641 6.136 -0.314 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.688 5.050 0.629 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.693 3.673 3.888 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.596 4.524 2.775 1.00 0.00 H new ATOM 0 HD13 ILE A 38 3.993 3.627 2.135 1.00 0.00 H new ATOM 611 N GLY A 39 4.797 9.204 0.385 1.00 0.00 N ATOM 612 CA GLY A 39 4.810 9.954 -0.857 1.00 0.00 C ATOM 613 C GLY A 39 3.451 9.989 -1.528 1.00 0.00 C ATOM 614 O GLY A 39 3.115 10.954 -2.214 1.00 0.00 O ATOM 0 H GLY A 39 4.117 9.527 1.073 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.140 10.974 -0.659 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.537 9.511 -1.538 1.00 0.00 H new ATOM 618 N ARG A 40 2.669 8.933 -1.331 1.00 0.00 N ATOM 619 CA ARG A 40 1.340 8.845 -1.924 1.00 0.00 C ATOM 620 C ARG A 40 0.286 9.428 -0.987 1.00 0.00 C ATOM 621 O ARG A 40 0.601 9.887 0.111 1.00 0.00 O ATOM 622 CB ARG A 40 0.999 7.390 -2.251 1.00 0.00 C ATOM 623 CG ARG A 40 1.415 6.967 -3.650 1.00 0.00 C ATOM 624 CD ARG A 40 2.857 6.485 -3.681 1.00 0.00 C ATOM 625 NE ARG A 40 3.792 7.574 -3.951 1.00 0.00 N ATOM 626 CZ ARG A 40 3.881 8.193 -5.123 1.00 0.00 C ATOM 627 NH1 ARG A 40 3.096 7.832 -6.128 1.00 0.00 N ATOM 628 NH2 ARG A 40 4.757 9.175 -5.292 1.00 0.00 N ATOM 0 H ARG A 40 2.933 8.126 -0.765 1.00 0.00 H new ATOM 0 HA ARG A 40 1.342 9.426 -2.846 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.485 6.739 -1.524 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.076 7.244 -2.141 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.757 6.172 -4.002 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.296 7.806 -4.335 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.105 6.022 -2.726 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.966 5.716 -4.446 1.00 0.00 H new ATOM 0 HE ARG A 40 4.411 7.876 -3.198 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.421 7.077 -6.003 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.166 8.309 -7.027 1.00 0.00 H new ATOM 0 HH21 ARG A 40 5.363 9.456 -4.521 1.00 0.00 H new ATOM 0 HH22 ARG A 40 4.824 9.649 -6.193 1.00 0.00 H new ATOM 642 N THR A 41 -0.968 9.406 -1.428 1.00 0.00 N ATOM 643 CA THR A 41 -2.068 9.933 -0.631 1.00 0.00 C ATOM 644 C THR A 41 -2.637 8.864 0.295 1.00 0.00 C ATOM 645 O THR A 41 -2.496 7.668 0.039 1.00 0.00 O ATOM 646 CB THR A 41 -3.199 10.477 -1.524 1.00 0.00 C ATOM 647 OG1 THR A 41 -3.724 9.428 -2.344 1.00 0.00 O ATOM 648 CG2 THR A 41 -2.695 11.612 -2.404 1.00 0.00 C ATOM 0 H THR A 41 -1.247 9.028 -2.334 1.00 0.00 H new ATOM 0 HA THR A 41 -1.662 10.749 -0.034 1.00 0.00 H new ATOM 0 HB THR A 41 -3.988 10.862 -0.878 1.00 0.00 H new ATOM 0 HG1 THR A 41 -3.385 9.527 -3.258 1.00 0.00 H new ATOM 0 HG21 THR A 41 -3.511 11.980 -3.026 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.323 12.422 -1.776 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.889 11.248 -3.041 1.00 0.00 H new ATOM 656 N ALA A 42 -3.282 9.302 1.371 1.00 0.00 N ATOM 657 CA ALA A 42 -3.875 8.382 2.334 1.00 0.00 C ATOM 658 C ALA A 42 -4.720 7.323 1.632 1.00 0.00 C ATOM 659 O ALA A 42 -4.659 6.142 1.972 1.00 0.00 O ATOM 660 CB ALA A 42 -4.716 9.146 3.345 1.00 0.00 C ATOM 0 H ALA A 42 -3.407 10.289 1.598 1.00 0.00 H new ATOM 0 HA ALA A 42 -3.067 7.875 2.860 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.153 8.446 4.058 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.087 9.860 3.876 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.512 9.680 2.826 1.00 0.00 H new ATOM 666 N ALA A 43 -5.508 7.755 0.653 1.00 0.00 N ATOM 667 CA ALA A 43 -6.363 6.844 -0.096 1.00 0.00 C ATOM 668 C ALA A 43 -5.534 5.847 -0.900 1.00 0.00 C ATOM 669 O ALA A 43 -5.833 4.654 -0.923 1.00 0.00 O ATOM 670 CB ALA A 43 -7.289 7.626 -1.016 1.00 0.00 C ATOM 0 H ALA A 43 -5.572 8.730 0.361 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.966 6.283 0.618 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -7.922 6.933 -1.570 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.914 8.293 -0.422 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -6.695 8.213 -1.716 1.00 0.00 H new ATOM 676 N GLN A 44 -4.493 6.346 -1.557 1.00 0.00 N ATOM 677 CA GLN A 44 -3.622 5.499 -2.363 1.00 0.00 C ATOM 678 C GLN A 44 -2.929 4.451 -1.498 1.00 0.00 C ATOM 679 O GLN A 44 -2.866 3.276 -1.861 1.00 0.00 O ATOM 680 CB GLN A 44 -2.577 6.349 -3.089 1.00 0.00 C ATOM 681 CG GLN A 44 -3.101 7.005 -4.356 1.00 0.00 C ATOM 682 CD GLN A 44 -2.175 8.085 -4.880 1.00 0.00 C ATOM 683 OE1 GLN A 44 -2.556 9.251 -4.982 1.00 0.00 O ATOM 684 NE2 GLN A 44 -0.949 7.701 -5.217 1.00 0.00 N ATOM 0 H GLN A 44 -4.232 7.332 -1.547 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.239 4.986 -3.101 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.216 7.123 -2.412 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -1.722 5.722 -3.341 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.237 6.244 -5.125 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.082 7.437 -4.158 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -0.675 6.724 -5.116 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -0.282 8.383 -5.577 1.00 0.00 H new ATOM 693 N CYS A 45 -2.411 4.884 -0.354 1.00 0.00 N ATOM 694 CA CYS A 45 -1.722 3.983 0.563 1.00 0.00 C ATOM 695 C CYS A 45 -2.672 2.911 1.088 1.00 0.00 C ATOM 696 O CYS A 45 -2.371 1.718 1.031 1.00 0.00 O ATOM 697 CB CYS A 45 -1.125 4.769 1.731 1.00 0.00 C ATOM 698 SG CYS A 45 0.184 5.921 1.253 1.00 0.00 S ATOM 0 H CYS A 45 -2.455 5.853 -0.039 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.917 3.493 0.016 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.921 5.325 2.225 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.726 4.066 2.462 1.00 0.00 H new ATOM 0 HG CYS A 45 -0.337 6.936 0.629 1.00 0.00 H new ATOM 704 N LEU A 46 -3.818 3.344 1.601 1.00 0.00 N ATOM 705 CA LEU A 46 -4.812 2.421 2.139 1.00 0.00 C ATOM 706 C LEU A 46 -5.323 1.479 1.054 1.00 0.00 C ATOM 707 O LEU A 46 -5.342 0.262 1.234 1.00 0.00 O ATOM 708 CB LEU A 46 -5.981 3.198 2.748 1.00 0.00 C ATOM 709 CG LEU A 46 -7.267 2.404 2.976 1.00 0.00 C ATOM 710 CD1 LEU A 46 -7.039 1.298 3.995 1.00 0.00 C ATOM 711 CD2 LEU A 46 -8.389 3.326 3.431 1.00 0.00 C ATOM 0 H LEU A 46 -4.082 4.328 1.656 1.00 0.00 H new ATOM 0 HA LEU A 46 -4.335 1.825 2.917 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -5.658 3.611 3.704 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -6.209 4.042 2.097 1.00 0.00 H new ATOM 0 HG LEU A 46 -7.560 1.945 2.032 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -7.966 0.744 4.144 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -6.266 0.621 3.631 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -6.722 1.735 4.942 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.297 2.744 3.589 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -8.104 3.813 4.363 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -8.571 4.082 2.667 1.00 0.00 H new ATOM 723 N GLU A 47 -5.736 2.050 -0.073 1.00 0.00 N ATOM 724 CA GLU A 47 -6.246 1.260 -1.188 1.00 0.00 C ATOM 725 C GLU A 47 -5.244 0.183 -1.594 1.00 0.00 C ATOM 726 O GLU A 47 -5.579 -1.001 -1.654 1.00 0.00 O ATOM 727 CB GLU A 47 -6.553 2.163 -2.384 1.00 0.00 C ATOM 728 CG GLU A 47 -7.547 1.561 -3.362 1.00 0.00 C ATOM 729 CD GLU A 47 -8.970 1.587 -2.838 1.00 0.00 C ATOM 730 OE1 GLU A 47 -9.624 2.645 -2.949 1.00 0.00 O ATOM 731 OE2 GLU A 47 -9.429 0.549 -2.318 1.00 0.00 O ATOM 0 H GLU A 47 -5.728 3.056 -0.238 1.00 0.00 H new ATOM 0 HA GLU A 47 -7.166 0.773 -0.864 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -6.944 3.113 -2.020 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.624 2.382 -2.911 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.501 2.108 -4.304 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.262 0.531 -3.577 1.00 0.00 H new ATOM 738 N HIS A 48 -4.014 0.601 -1.872 1.00 0.00 N ATOM 739 CA HIS A 48 -2.963 -0.327 -2.273 1.00 0.00 C ATOM 740 C HIS A 48 -2.686 -1.344 -1.170 1.00 0.00 C ATOM 741 O HIS A 48 -2.745 -2.553 -1.397 1.00 0.00 O ATOM 742 CB HIS A 48 -1.682 0.435 -2.613 1.00 0.00 C ATOM 743 CG HIS A 48 -0.664 -0.394 -3.333 1.00 0.00 C ATOM 744 ND1 HIS A 48 -0.858 -0.886 -4.607 1.00 0.00 N ATOM 745 CD2 HIS A 48 0.564 -0.818 -2.951 1.00 0.00 C ATOM 746 CE1 HIS A 48 0.206 -1.577 -4.976 1.00 0.00 C ATOM 747 NE2 HIS A 48 1.083 -1.550 -3.990 1.00 0.00 N ATOM 0 H HIS A 48 -3.720 1.577 -1.827 1.00 0.00 H new ATOM 0 HA HIS A 48 -3.304 -0.862 -3.159 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -1.935 1.299 -3.228 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -1.241 0.817 -1.692 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -1.692 -0.739 -5.175 1.00 0.00 H new ATOM 0 HD2 HIS A 48 1.045 -0.618 -2.005 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.336 -2.079 -5.924 1.00 0.00 H new ATOM 756 N TYR A 49 -2.383 -0.846 0.024 1.00 0.00 N ATOM 757 CA TYR A 49 -2.094 -1.711 1.162 1.00 0.00 C ATOM 758 C TYR A 49 -3.102 -2.853 1.248 1.00 0.00 C ATOM 759 O TYR A 49 -2.754 -4.018 1.056 1.00 0.00 O ATOM 760 CB TYR A 49 -2.111 -0.903 2.460 1.00 0.00 C ATOM 761 CG TYR A 49 -2.060 -1.758 3.706 1.00 0.00 C ATOM 762 CD1 TYR A 49 -0.969 -2.578 3.966 1.00 0.00 C ATOM 763 CD2 TYR A 49 -3.103 -1.746 4.624 1.00 0.00 C ATOM 764 CE1 TYR A 49 -0.919 -3.362 5.102 1.00 0.00 C ATOM 765 CE2 TYR A 49 -3.061 -2.526 5.764 1.00 0.00 C ATOM 766 CZ TYR A 49 -1.967 -3.332 5.998 1.00 0.00 C ATOM 767 OH TYR A 49 -1.921 -4.110 7.132 1.00 0.00 O ATOM 0 H TYR A 49 -2.331 0.152 0.229 1.00 0.00 H new ATOM 0 HA TYR A 49 -1.101 -2.137 1.019 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -1.262 -0.219 2.464 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -3.013 -0.292 2.486 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -0.146 -2.603 3.268 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -3.961 -1.116 4.443 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -0.064 -3.995 5.288 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -3.880 -2.504 6.467 1.00 0.00 H new ATOM 0 HH TYR A 49 -2.737 -3.971 7.657 1.00 0.00 H new ATOM 777 N GLU A 50 -4.353 -2.509 1.537 1.00 0.00 N ATOM 778 CA GLU A 50 -5.412 -3.505 1.649 1.00 0.00 C ATOM 779 C GLU A 50 -5.334 -4.513 0.505 1.00 0.00 C ATOM 780 O GLU A 50 -5.406 -5.723 0.723 1.00 0.00 O ATOM 781 CB GLU A 50 -6.783 -2.827 1.652 1.00 0.00 C ATOM 782 CG GLU A 50 -7.097 -2.094 2.945 1.00 0.00 C ATOM 783 CD GLU A 50 -7.742 -2.993 3.983 1.00 0.00 C ATOM 784 OE1 GLU A 50 -7.112 -3.998 4.373 1.00 0.00 O ATOM 785 OE2 GLU A 50 -8.878 -2.690 4.405 1.00 0.00 O ATOM 0 H GLU A 50 -4.658 -1.549 1.698 1.00 0.00 H new ATOM 0 HA GLU A 50 -5.276 -4.037 2.590 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.831 -2.121 0.823 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -7.551 -3.580 1.475 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -6.177 -1.675 3.353 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -7.761 -1.257 2.732 1.00 0.00 H new ATOM 792 N PHE A 51 -5.186 -4.005 -0.714 1.00 0.00 N ATOM 793 CA PHE A 51 -5.100 -4.860 -1.893 1.00 0.00 C ATOM 794 C PHE A 51 -3.968 -5.872 -1.748 1.00 0.00 C ATOM 795 O PHE A 51 -4.086 -7.019 -2.181 1.00 0.00 O ATOM 796 CB PHE A 51 -4.884 -4.012 -3.148 1.00 0.00 C ATOM 797 CG PHE A 51 -4.434 -4.809 -4.339 1.00 0.00 C ATOM 798 CD1 PHE A 51 -5.307 -5.671 -4.983 1.00 0.00 C ATOM 799 CD2 PHE A 51 -3.137 -4.696 -4.814 1.00 0.00 C ATOM 800 CE1 PHE A 51 -4.895 -6.405 -6.080 1.00 0.00 C ATOM 801 CE2 PHE A 51 -2.720 -5.428 -5.910 1.00 0.00 C ATOM 802 CZ PHE A 51 -3.600 -6.284 -6.543 1.00 0.00 C ATOM 0 H PHE A 51 -5.123 -3.006 -0.912 1.00 0.00 H new ATOM 0 HA PHE A 51 -6.040 -5.404 -1.988 1.00 0.00 H new ATOM 0 HB2 PHE A 51 -5.813 -3.499 -3.394 1.00 0.00 H new ATOM 0 HB3 PHE A 51 -4.142 -3.243 -2.934 1.00 0.00 H new ATOM 0 HD1 PHE A 51 -6.321 -5.771 -4.624 1.00 0.00 H new ATOM 0 HD2 PHE A 51 -2.444 -4.029 -4.323 1.00 0.00 H new ATOM 0 HE1 PHE A 51 -5.586 -7.072 -6.574 1.00 0.00 H new ATOM 0 HE2 PHE A 51 -1.707 -5.331 -6.271 1.00 0.00 H new ATOM 0 HZ PHE A 51 -3.276 -6.858 -7.399 1.00 0.00 H new ATOM 812 N LEU A 52 -2.870 -5.440 -1.137 1.00 0.00 N ATOM 813 CA LEU A 52 -1.715 -6.308 -0.936 1.00 0.00 C ATOM 814 C LEU A 52 -2.080 -7.508 -0.067 1.00 0.00 C ATOM 815 O LEU A 52 -1.786 -8.652 -0.416 1.00 0.00 O ATOM 816 CB LEU A 52 -0.571 -5.525 -0.289 1.00 0.00 C ATOM 817 CG LEU A 52 -0.068 -4.308 -1.065 1.00 0.00 C ATOM 818 CD1 LEU A 52 0.683 -3.359 -0.143 1.00 0.00 C ATOM 819 CD2 LEU A 52 0.820 -4.742 -2.222 1.00 0.00 C ATOM 0 H LEU A 52 -2.755 -4.494 -0.772 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.392 -6.673 -1.911 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.897 -5.193 0.697 1.00 0.00 H new ATOM 0 HB3 LEU A 52 0.267 -6.205 -0.136 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.930 -3.780 -1.472 1.00 0.00 H new ATOM 0 HD11 LEU A 52 1.033 -2.499 -0.713 1.00 0.00 H new ATOM 0 HD12 LEU A 52 0.018 -3.021 0.651 1.00 0.00 H new ATOM 0 HD13 LEU A 52 1.537 -3.876 0.294 1.00 0.00 H new ATOM 0 HD21 LEU A 52 1.169 -3.862 -2.763 1.00 0.00 H new ATOM 0 HD22 LEU A 52 1.677 -5.294 -1.836 1.00 0.00 H new ATOM 0 HD23 LEU A 52 0.251 -5.381 -2.897 1.00 0.00 H new ATOM 831 N LEU A 53 -2.723 -7.239 1.063 1.00 0.00 N ATOM 832 CA LEU A 53 -3.132 -8.297 1.981 1.00 0.00 C ATOM 833 C LEU A 53 -3.838 -9.423 1.234 1.00 0.00 C ATOM 834 O LEU A 53 -3.481 -10.593 1.374 1.00 0.00 O ATOM 835 CB LEU A 53 -4.052 -7.732 3.065 1.00 0.00 C ATOM 836 CG LEU A 53 -3.380 -6.868 4.133 1.00 0.00 C ATOM 837 CD1 LEU A 53 -2.343 -7.676 4.898 1.00 0.00 C ATOM 838 CD2 LEU A 53 -2.742 -5.639 3.501 1.00 0.00 C ATOM 0 H LEU A 53 -2.973 -6.298 1.366 1.00 0.00 H new ATOM 0 HA LEU A 53 -2.236 -8.704 2.450 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -4.828 -7.139 2.582 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -4.550 -8.565 3.561 1.00 0.00 H new ATOM 0 HG LEU A 53 -4.143 -6.535 4.837 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -1.875 -7.045 5.654 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -2.827 -8.524 5.382 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -1.582 -8.039 4.207 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -2.269 -5.036 4.276 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.991 -5.951 2.775 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -3.509 -5.049 2.999 1.00 0.00 H new ATOM 850 N ASP A 54 -4.840 -9.062 0.440 1.00 0.00 N ATOM 851 CA ASP A 54 -5.595 -10.042 -0.332 1.00 0.00 C ATOM 852 C ASP A 54 -4.716 -10.687 -1.400 1.00 0.00 C ATOM 853 O ASP A 54 -4.728 -11.905 -1.577 1.00 0.00 O ATOM 854 CB ASP A 54 -6.811 -9.382 -0.984 1.00 0.00 C ATOM 855 CG ASP A 54 -7.890 -10.384 -1.344 1.00 0.00 C ATOM 856 OD1 ASP A 54 -7.568 -11.391 -2.010 1.00 0.00 O ATOM 857 OD2 ASP A 54 -9.057 -10.163 -0.959 1.00 0.00 O ATOM 0 H ASP A 54 -5.148 -8.098 0.314 1.00 0.00 H new ATOM 0 HA ASP A 54 -5.936 -10.821 0.350 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -7.224 -8.636 -0.305 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -6.495 -8.854 -1.884 1.00 0.00 H new ATOM 862 N LYS A 55 -3.956 -9.861 -2.110 1.00 0.00 N ATOM 863 CA LYS A 55 -3.070 -10.348 -3.161 1.00 0.00 C ATOM 864 C LYS A 55 -2.159 -11.453 -2.635 1.00 0.00 C ATOM 865 O LYS A 55 -1.957 -12.471 -3.296 1.00 0.00 O ATOM 866 CB LYS A 55 -2.227 -9.200 -3.719 1.00 0.00 C ATOM 867 CG LYS A 55 -1.505 -9.547 -5.010 1.00 0.00 C ATOM 868 CD LYS A 55 -0.844 -8.325 -5.625 1.00 0.00 C ATOM 869 CE LYS A 55 0.370 -8.707 -6.457 1.00 0.00 C ATOM 870 NZ LYS A 55 -0.018 -9.223 -7.800 1.00 0.00 N ATOM 0 H LYS A 55 -3.936 -8.850 -1.977 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.687 -10.759 -3.960 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.872 -8.338 -3.893 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -1.493 -8.902 -2.971 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.751 -10.309 -4.813 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -2.213 -9.975 -5.720 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.564 -7.797 -6.251 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.543 -7.637 -4.835 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.017 -7.838 -6.575 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.948 -9.466 -5.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.837 -9.472 -8.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.615 -10.067 -7.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.547 -8.490 -8.314 1.00 0.00 H new ATOM 884 N ALA A 56 -1.612 -11.245 -1.442 1.00 0.00 N ATOM 885 CA ALA A 56 -0.725 -12.225 -0.827 1.00 0.00 C ATOM 886 C ALA A 56 -1.489 -13.485 -0.433 1.00 0.00 C ATOM 887 O ALA A 56 -0.993 -14.599 -0.597 1.00 0.00 O ATOM 888 CB ALA A 56 -0.035 -11.622 0.388 1.00 0.00 C ATOM 0 H ALA A 56 -1.767 -10.407 -0.882 1.00 0.00 H new ATOM 0 HA ALA A 56 0.032 -12.505 -1.560 1.00 0.00 H new ATOM 0 HB1 ALA A 56 0.624 -12.364 0.838 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.550 -10.755 0.081 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -0.785 -11.314 1.117 1.00 0.00 H new