USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 468 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 19 TYR OH : rot 78:sc= 0.0186 USER MOD Set 1.2: A 23 GLN :FLIP amide:sc= -1.01 F(o=-3.3!,f=-0.99) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 TYR OH : rot -130:sc= 0.926 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 TYR OH : rot 180:sc= -0.0054 USER MOD Single : A 46 CYS SG : rot -120:sc= -0.878 USER MOD Single : A 47 SER OG : rot -70:sc= 0.727 USER MOD Single : A 48 SER OG : rot 180:sc= -0.0298 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 72 GLN : amide:sc= -0.509 X(o=-0.51,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 202 N ASN A 16 -1.485 1.673 -6.246 1.00 0.00 N ATOM 203 CA ASN A 16 -0.444 2.411 -5.541 1.00 0.00 C ATOM 204 C ASN A 16 -0.302 1.915 -4.105 1.00 0.00 C ATOM 205 O ASN A 16 -1.091 1.092 -3.641 1.00 0.00 O ATOM 206 CB ASN A 16 -0.759 3.908 -5.546 1.00 0.00 C ATOM 207 CG ASN A 16 -0.322 4.586 -6.831 1.00 0.00 C ATOM 208 OD1 ASN A 16 -1.145 4.895 -7.693 1.00 0.00 O ATOM 209 ND2 ASN A 16 0.979 4.819 -6.965 1.00 0.00 N ATOM 0 HA ASN A 16 0.500 2.243 -6.060 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.831 4.052 -5.409 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.263 4.384 -4.700 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.332 5.271 -7.808 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.625 4.546 -6.224 1.00 0.00 H new ATOM 216 N ALA A 17 0.710 2.421 -3.407 1.00 0.00 N ATOM 217 CA ALA A 17 0.953 2.033 -2.024 1.00 0.00 C ATOM 218 C ALA A 17 -0.357 1.777 -1.286 1.00 0.00 C ATOM 219 O ALA A 17 -0.504 0.771 -0.592 1.00 0.00 O ATOM 220 CB ALA A 17 1.764 3.104 -1.309 1.00 0.00 C ATOM 0 H ALA A 17 1.374 3.101 -3.777 1.00 0.00 H new ATOM 0 HA ALA A 17 1.524 1.104 -2.029 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.938 2.800 -0.277 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.721 3.234 -1.815 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.215 4.046 -1.323 1.00 0.00 H new ATOM 226 N TYR A 18 -1.305 2.695 -1.439 1.00 0.00 N ATOM 227 CA TYR A 18 -2.602 2.570 -0.785 1.00 0.00 C ATOM 228 C TYR A 18 -3.275 1.253 -1.156 1.00 0.00 C ATOM 229 O TYR A 18 -3.776 0.533 -0.291 1.00 0.00 O ATOM 230 CB TYR A 18 -3.505 3.744 -1.170 1.00 0.00 C ATOM 231 CG TYR A 18 -4.734 3.872 -0.298 1.00 0.00 C ATOM 232 CD1 TYR A 18 -4.624 4.147 1.058 1.00 0.00 C ATOM 233 CD2 TYR A 18 -6.008 3.718 -0.834 1.00 0.00 C ATOM 234 CE1 TYR A 18 -5.744 4.265 1.858 1.00 0.00 C ATOM 235 CE2 TYR A 18 -7.134 3.836 -0.043 1.00 0.00 C ATOM 236 CZ TYR A 18 -6.997 4.108 1.302 1.00 0.00 C ATOM 237 OH TYR A 18 -8.116 4.225 2.095 1.00 0.00 O ATOM 0 H TYR A 18 -1.200 3.534 -2.010 1.00 0.00 H new ATOM 0 HA TYR A 18 -2.440 2.582 0.293 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.930 4.668 -1.112 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.816 3.627 -2.208 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.645 4.271 1.496 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.119 3.503 -1.886 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.640 4.479 2.911 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -8.116 3.716 -0.475 1.00 0.00 H new ATOM 0 HH TYR A 18 -8.703 3.455 1.948 1.00 0.00 H new ATOM 247 N TYR A 19 -3.282 0.943 -2.448 1.00 0.00 N ATOM 248 CA TYR A 19 -3.896 -0.287 -2.935 1.00 0.00 C ATOM 249 C TYR A 19 -3.298 -1.506 -2.240 1.00 0.00 C ATOM 250 O TYR A 19 -4.011 -2.444 -1.882 1.00 0.00 O ATOM 251 CB TYR A 19 -3.712 -0.408 -4.449 1.00 0.00 C ATOM 252 CG TYR A 19 -4.236 -1.706 -5.020 1.00 0.00 C ATOM 253 CD1 TYR A 19 -3.443 -2.847 -5.044 1.00 0.00 C ATOM 254 CD2 TYR A 19 -5.522 -1.791 -5.538 1.00 0.00 C ATOM 255 CE1 TYR A 19 -3.918 -4.035 -5.566 1.00 0.00 C ATOM 256 CE2 TYR A 19 -6.006 -2.974 -6.061 1.00 0.00 C ATOM 257 CZ TYR A 19 -5.199 -4.094 -6.073 1.00 0.00 C ATOM 258 OH TYR A 19 -5.676 -5.274 -6.594 1.00 0.00 O ATOM 0 H TYR A 19 -2.870 1.526 -3.176 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.961 -0.247 -2.707 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.219 0.425 -4.936 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.652 -0.318 -4.686 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.439 -2.805 -4.648 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.155 -0.916 -5.532 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.289 -4.913 -5.577 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.009 -3.023 -6.458 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.937 -5.872 -5.863 1.00 0.00 H new ATOM 268 N PHE A 20 -1.983 -1.485 -2.051 1.00 0.00 N ATOM 269 CA PHE A 20 -1.286 -2.588 -1.398 1.00 0.00 C ATOM 270 C PHE A 20 -1.617 -2.636 0.090 1.00 0.00 C ATOM 271 O PHE A 20 -1.683 -3.710 0.690 1.00 0.00 O ATOM 272 CB PHE A 20 0.226 -2.451 -1.592 1.00 0.00 C ATOM 273 CG PHE A 20 0.725 -3.074 -2.864 1.00 0.00 C ATOM 274 CD1 PHE A 20 0.311 -2.593 -4.096 1.00 0.00 C ATOM 275 CD2 PHE A 20 1.610 -4.139 -2.828 1.00 0.00 C ATOM 276 CE1 PHE A 20 0.770 -3.164 -5.268 1.00 0.00 C ATOM 277 CE2 PHE A 20 2.072 -4.715 -3.997 1.00 0.00 C ATOM 278 CZ PHE A 20 1.653 -4.225 -5.218 1.00 0.00 C ATOM 0 H PHE A 20 -1.378 -0.717 -2.341 1.00 0.00 H new ATOM 0 HA PHE A 20 -1.621 -3.518 -1.857 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.491 -1.394 -1.586 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.736 -2.912 -0.746 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.378 -1.763 -4.141 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.943 -4.524 -1.876 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.439 -2.781 -6.222 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.760 -5.547 -3.955 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.015 -4.671 -6.133 1.00 0.00 H new ATOM 288 N PHE A 21 -1.825 -1.464 0.682 1.00 0.00 N ATOM 289 CA PHE A 21 -2.147 -1.370 2.101 1.00 0.00 C ATOM 290 C PHE A 21 -3.545 -1.916 2.377 1.00 0.00 C ATOM 291 O PHE A 21 -3.725 -2.797 3.219 1.00 0.00 O ATOM 292 CB PHE A 21 -2.051 0.081 2.573 1.00 0.00 C ATOM 293 CG PHE A 21 -2.551 0.290 3.974 1.00 0.00 C ATOM 294 CD1 PHE A 21 -1.805 -0.136 5.061 1.00 0.00 C ATOM 295 CD2 PHE A 21 -3.766 0.914 4.204 1.00 0.00 C ATOM 296 CE1 PHE A 21 -2.261 0.056 6.352 1.00 0.00 C ATOM 297 CE2 PHE A 21 -4.228 1.108 5.492 1.00 0.00 C ATOM 298 CZ PHE A 21 -3.474 0.677 6.567 1.00 0.00 C ATOM 0 H PHE A 21 -1.776 -0.566 0.201 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.425 -1.971 2.653 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -1.012 0.406 2.514 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.622 0.714 1.894 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.856 -0.624 4.898 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.359 1.253 3.367 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.669 -0.280 7.191 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.177 1.596 5.658 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.834 0.826 7.574 1.00 0.00 H new ATOM 308 N VAL A 22 -4.533 -1.384 1.665 1.00 0.00 N ATOM 309 CA VAL A 22 -5.916 -1.817 1.832 1.00 0.00 C ATOM 310 C VAL A 22 -6.076 -3.291 1.480 1.00 0.00 C ATOM 311 O VAL A 22 -6.968 -3.967 1.993 1.00 0.00 O ATOM 312 CB VAL A 22 -6.874 -0.984 0.960 1.00 0.00 C ATOM 313 CG1 VAL A 22 -8.321 -1.308 1.297 1.00 0.00 C ATOM 314 CG2 VAL A 22 -6.597 0.501 1.134 1.00 0.00 C ATOM 0 H VAL A 22 -4.402 -0.652 0.967 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.170 -1.668 2.881 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.703 -1.242 -0.085 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.983 -0.710 0.671 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -8.509 -2.366 1.116 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.510 -1.080 2.346 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.283 1.075 0.511 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.739 0.778 2.179 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.571 0.717 0.837 1.00 0.00 H new ATOM 324 N GLN A 23 -5.208 -3.783 0.603 1.00 0.00 N ATOM 325 CA GLN A 23 -5.254 -5.178 0.181 1.00 0.00 C ATOM 326 C GLN A 23 -4.741 -6.097 1.285 1.00 0.00 C ATOM 327 O GLN A 23 -5.283 -7.178 1.507 1.00 0.00 O ATOM 328 CB GLN A 23 -4.427 -5.377 -1.090 1.00 0.00 C ATOM 329 CG GLN A 23 -4.670 -6.714 -1.771 1.00 0.00 C ATOM 330 CD GLN A 23 -5.888 -6.698 -2.673 1.00 0.00 C ATOM 331 OE1 GLN A 23 -5.969 -5.694 -3.539 1.00 0.00 O flip ATOM 332 NE2 GLN A 23 -6.747 -7.576 -2.591 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.464 -3.236 0.170 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.293 -5.434 -0.027 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.656 -4.575 -1.791 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.369 -5.292 -0.842 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.792 -6.983 -2.358 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.795 -7.486 -1.012 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.643 -8.329 -1.911 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.562 -7.551 -3.203 1.00 0.00 H new ATOM 341 N GLU A 24 -3.692 -5.658 1.974 1.00 0.00 N ATOM 342 CA GLU A 24 -3.105 -6.444 3.053 1.00 0.00 C ATOM 343 C GLU A 24 -3.908 -6.281 4.341 1.00 0.00 C ATOM 344 O GLU A 24 -3.465 -6.685 5.417 1.00 0.00 O ATOM 345 CB GLU A 24 -1.653 -6.023 3.288 1.00 0.00 C ATOM 346 CG GLU A 24 -0.712 -6.432 2.167 1.00 0.00 C ATOM 347 CD GLU A 24 0.619 -5.709 2.231 1.00 0.00 C ATOM 348 OE1 GLU A 24 1.465 -6.095 3.065 1.00 0.00 O ATOM 349 OE2 GLU A 24 0.815 -4.757 1.445 1.00 0.00 O ATOM 0 H GLU A 24 -3.232 -4.764 1.804 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.128 -7.494 2.760 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.612 -4.940 3.408 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.303 -6.461 4.223 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.540 -7.507 2.216 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.186 -6.228 1.207 1.00 0.00 H new ATOM 356 N LYS A 25 -5.090 -5.687 4.223 1.00 0.00 N ATOM 357 CA LYS A 25 -5.957 -5.472 5.376 1.00 0.00 C ATOM 358 C LYS A 25 -7.323 -6.114 5.159 1.00 0.00 C ATOM 359 O LYS A 25 -8.014 -6.466 6.116 1.00 0.00 O ATOM 360 CB LYS A 25 -6.124 -3.974 5.642 1.00 0.00 C ATOM 361 CG LYS A 25 -4.876 -3.313 6.202 1.00 0.00 C ATOM 362 CD LYS A 25 -4.774 -3.499 7.707 1.00 0.00 C ATOM 363 CE LYS A 25 -3.491 -2.895 8.256 1.00 0.00 C ATOM 364 NZ LYS A 25 -2.304 -3.744 7.957 1.00 0.00 N ATOM 0 H LYS A 25 -5.470 -5.346 3.340 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.489 -5.940 6.242 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.402 -3.477 4.713 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.948 -3.827 6.341 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.993 -3.735 5.722 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.890 -2.249 5.966 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.633 -3.034 8.191 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.809 -4.562 7.947 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.345 -1.903 7.828 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.583 -2.767 9.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.450 -3.297 8.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.431 -4.683 8.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.201 -3.846 6.927 1.00 0.00 H new ATOM 378 N ILE A 26 -7.705 -6.268 3.895 1.00 0.00 N ATOM 379 CA ILE A 26 -8.987 -6.871 3.553 1.00 0.00 C ATOM 380 C ILE A 26 -9.333 -8.007 4.511 1.00 0.00 C ATOM 381 O ILE A 26 -10.365 -7.993 5.181 1.00 0.00 O ATOM 382 CB ILE A 26 -8.987 -7.413 2.112 1.00 0.00 C ATOM 383 CG1 ILE A 26 -9.471 -6.336 1.139 1.00 0.00 C ATOM 384 CG2 ILE A 26 -9.860 -8.655 2.012 1.00 0.00 C ATOM 385 CD1 ILE A 26 -9.074 -6.596 -0.297 1.00 0.00 C ATOM 0 H ILE A 26 -7.145 -5.983 3.092 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.738 -6.086 3.637 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.967 -7.688 1.843 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.557 -6.264 1.200 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -9.070 -5.371 1.449 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.849 -9.026 0.987 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.475 -9.425 2.680 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.882 -8.405 2.297 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.451 -5.792 -0.930 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.987 -6.638 -0.372 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.497 -7.545 -0.625 1.00 0.00 H new ATOM 397 N PRO A 27 -8.449 -9.014 4.578 1.00 0.00 N ATOM 398 CA PRO A 27 -8.639 -10.175 5.453 1.00 0.00 C ATOM 399 C PRO A 27 -8.494 -9.819 6.929 1.00 0.00 C ATOM 400 O PRO A 27 -9.012 -10.519 7.798 1.00 0.00 O ATOM 401 CB PRO A 27 -7.522 -11.130 5.021 1.00 0.00 C ATOM 402 CG PRO A 27 -6.469 -10.246 4.446 1.00 0.00 C ATOM 403 CD PRO A 27 -7.198 -9.096 3.807 1.00 0.00 C ATOM 0 HA PRO A 27 -9.640 -10.597 5.360 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.140 -11.701 5.867 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -7.879 -11.850 4.285 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.788 -9.894 5.221 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.867 -10.782 3.713 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.625 -8.171 3.872 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.389 -9.279 2.750 1.00 0.00 H new ATOM 411 N GLU A 28 -7.787 -8.727 7.203 1.00 0.00 N ATOM 412 CA GLU A 28 -7.575 -8.280 8.575 1.00 0.00 C ATOM 413 C GLU A 28 -8.866 -7.726 9.172 1.00 0.00 C ATOM 414 O GLU A 28 -9.174 -7.963 10.340 1.00 0.00 O ATOM 415 CB GLU A 28 -6.479 -7.213 8.623 1.00 0.00 C ATOM 416 CG GLU A 28 -6.292 -6.595 9.998 1.00 0.00 C ATOM 417 CD GLU A 28 -5.916 -7.618 11.052 1.00 0.00 C ATOM 418 OE1 GLU A 28 -4.878 -8.293 10.880 1.00 0.00 O ATOM 419 OE2 GLU A 28 -6.658 -7.744 12.049 1.00 0.00 O ATOM 0 H GLU A 28 -7.352 -8.136 6.494 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.261 -9.140 9.166 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.537 -7.657 8.302 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.719 -6.425 7.909 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.517 -5.831 9.946 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.213 -6.094 10.295 1.00 0.00 H new ATOM 426 N LEU A 29 -9.615 -6.985 8.362 1.00 0.00 N ATOM 427 CA LEU A 29 -10.872 -6.396 8.808 1.00 0.00 C ATOM 428 C LEU A 29 -11.970 -7.451 8.889 1.00 0.00 C ATOM 429 O LEU A 29 -12.746 -7.482 9.845 1.00 0.00 O ATOM 430 CB LEU A 29 -11.297 -5.272 7.861 1.00 0.00 C ATOM 431 CG LEU A 29 -10.362 -4.063 7.791 1.00 0.00 C ATOM 432 CD1 LEU A 29 -10.734 -3.169 6.619 1.00 0.00 C ATOM 433 CD2 LEU A 29 -10.404 -3.282 9.096 1.00 0.00 C ATOM 0 H LEU A 29 -9.373 -6.778 7.393 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.717 -5.983 9.805 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -11.397 -5.687 6.858 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.285 -4.925 8.162 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.344 -4.422 7.638 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -10.059 -2.314 6.585 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.652 -3.734 5.690 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -11.758 -2.817 6.741 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.733 -2.425 9.029 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.420 -2.934 9.279 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -10.088 -3.927 9.916 1.00 0.00 H new ATOM 445 N ARG A 30 -12.028 -8.315 7.882 1.00 0.00 N ATOM 446 CA ARG A 30 -13.030 -9.373 7.839 1.00 0.00 C ATOM 447 C ARG A 30 -13.147 -10.066 9.194 1.00 0.00 C ATOM 448 O ARG A 30 -14.247 -10.376 9.651 1.00 0.00 O ATOM 449 CB ARG A 30 -12.677 -10.397 6.760 1.00 0.00 C ATOM 450 CG ARG A 30 -13.066 -9.963 5.356 1.00 0.00 C ATOM 451 CD ARG A 30 -12.533 -10.925 4.307 1.00 0.00 C ATOM 452 NE ARG A 30 -13.375 -12.110 4.172 1.00 0.00 N ATOM 453 CZ ARG A 30 -13.034 -13.176 3.454 1.00 0.00 C ATOM 454 NH1 ARG A 30 -11.876 -13.203 2.810 1.00 0.00 N ATOM 455 NH2 ARG A 30 -13.854 -14.216 3.380 1.00 0.00 N ATOM 0 H ARG A 30 -11.393 -8.303 7.084 1.00 0.00 H new ATOM 0 HA ARG A 30 -13.991 -8.919 7.598 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.604 -10.586 6.788 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.173 -11.340 6.990 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.152 -9.905 5.280 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.679 -8.962 5.163 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.469 -10.414 3.346 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.521 -11.228 4.574 1.00 0.00 H new ATOM 0 HE ARG A 30 -14.274 -12.121 4.655 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.244 -12.405 2.864 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.617 -14.022 2.260 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -14.746 -14.198 3.874 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.592 -15.034 2.829 1.00 0.00 H new ATOM 469 N ARG A 31 -12.006 -10.306 9.830 1.00 0.00 N ATOM 470 CA ARG A 31 -11.980 -10.964 11.131 1.00 0.00 C ATOM 471 C ARG A 31 -12.474 -10.023 12.226 1.00 0.00 C ATOM 472 O ARG A 31 -13.238 -10.424 13.104 1.00 0.00 O ATOM 473 CB ARG A 31 -10.564 -11.442 11.456 1.00 0.00 C ATOM 474 CG ARG A 31 -10.112 -12.625 10.614 1.00 0.00 C ATOM 475 CD ARG A 31 -8.596 -12.685 10.506 1.00 0.00 C ATOM 476 NE ARG A 31 -8.159 -13.584 9.442 1.00 0.00 N ATOM 477 CZ ARG A 31 -6.945 -13.548 8.902 1.00 0.00 C ATOM 478 NH1 ARG A 31 -6.054 -12.662 9.325 1.00 0.00 N ATOM 479 NH2 ARG A 31 -6.621 -14.399 7.937 1.00 0.00 N ATOM 0 H ARG A 31 -11.087 -10.055 9.466 1.00 0.00 H new ATOM 0 HA ARG A 31 -12.646 -11.826 11.088 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.868 -10.616 11.310 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.515 -11.717 12.510 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.483 -13.550 11.055 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -10.546 -12.550 9.617 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.206 -11.685 10.318 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.178 -13.017 11.456 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.821 -14.277 9.094 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.299 -12.006 10.066 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.123 -12.636 8.909 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.304 -15.082 7.609 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.689 -14.370 7.523 1.00 0.00 H new ATOM 493 N ARG A 32 -12.031 -8.771 12.167 1.00 0.00 N ATOM 494 CA ARG A 32 -12.427 -7.774 13.154 1.00 0.00 C ATOM 495 C ARG A 32 -13.946 -7.709 13.283 1.00 0.00 C ATOM 496 O ARG A 32 -14.483 -7.627 14.386 1.00 0.00 O ATOM 497 CB ARG A 32 -11.878 -6.398 12.770 1.00 0.00 C ATOM 498 CG ARG A 32 -10.426 -6.189 13.169 1.00 0.00 C ATOM 499 CD ARG A 32 -10.114 -4.717 13.386 1.00 0.00 C ATOM 500 NE ARG A 32 -8.684 -4.480 13.557 1.00 0.00 N ATOM 501 CZ ARG A 32 -8.181 -3.369 14.084 1.00 0.00 C ATOM 502 NH1 ARG A 32 -8.989 -2.398 14.490 1.00 0.00 N ATOM 503 NH2 ARG A 32 -6.869 -3.226 14.208 1.00 0.00 N ATOM 0 H ARG A 32 -11.398 -8.423 11.446 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.010 -8.068 14.117 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.972 -6.266 11.692 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.490 -5.628 13.240 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.215 -6.745 14.082 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.773 -6.590 12.394 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.478 -4.140 12.536 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.648 -4.359 14.266 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.035 -5.207 13.255 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.999 -2.503 14.398 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.600 -1.546 14.894 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -6.243 -3.970 13.898 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.485 -2.372 14.613 1.00 0.00 H new ATOM 517 N GLY A 33 -14.633 -7.746 12.145 1.00 0.00 N ATOM 518 CA GLY A 33 -16.083 -7.689 12.152 1.00 0.00 C ATOM 519 C GLY A 33 -16.623 -6.544 11.320 1.00 0.00 C ATOM 520 O GLY A 33 -17.516 -5.815 11.757 1.00 0.00 O ATOM 0 H GLY A 33 -14.211 -7.814 11.219 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.482 -8.630 11.772 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.434 -7.585 13.179 1.00 0.00 H new ATOM 524 N LEU A 34 -16.082 -6.381 10.117 1.00 0.00 N ATOM 525 CA LEU A 34 -16.513 -5.314 9.222 1.00 0.00 C ATOM 526 C LEU A 34 -16.849 -5.865 7.840 1.00 0.00 C ATOM 527 O LEU A 34 -16.205 -6.786 7.339 1.00 0.00 O ATOM 528 CB LEU A 34 -15.423 -4.247 9.105 1.00 0.00 C ATOM 529 CG LEU A 34 -15.195 -3.383 10.346 1.00 0.00 C ATOM 530 CD1 LEU A 34 -13.971 -2.500 10.164 1.00 0.00 C ATOM 531 CD2 LEU A 34 -16.426 -2.537 10.641 1.00 0.00 C ATOM 0 H LEU A 34 -15.344 -6.975 9.740 1.00 0.00 H new ATOM 0 HA LEU A 34 -17.412 -4.863 9.642 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -14.485 -4.741 8.853 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -15.672 -3.591 8.271 1.00 0.00 H new ATOM 0 HG LEU A 34 -15.019 -4.042 11.196 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -13.825 -1.892 11.057 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.093 -3.125 10.002 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.117 -1.849 9.302 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -16.246 -1.929 11.527 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -16.633 -1.887 9.791 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -17.282 -3.189 10.816 1.00 0.00 H new ATOM 543 N PRO A 35 -17.883 -5.289 7.208 1.00 0.00 N ATOM 544 CA PRO A 35 -18.327 -5.705 5.875 1.00 0.00 C ATOM 545 C PRO A 35 -17.326 -5.330 4.788 1.00 0.00 C ATOM 546 O PRO A 35 -17.443 -4.278 4.158 1.00 0.00 O ATOM 547 CB PRO A 35 -19.638 -4.938 5.682 1.00 0.00 C ATOM 548 CG PRO A 35 -19.511 -3.744 6.562 1.00 0.00 C ATOM 549 CD PRO A 35 -18.697 -4.187 7.747 1.00 0.00 C ATOM 0 HA PRO A 35 -18.435 -6.787 5.801 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -19.778 -4.649 4.640 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -20.498 -5.547 5.962 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -19.022 -2.923 6.038 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -20.491 -3.384 6.875 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -18.075 -3.379 8.132 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -19.331 -4.520 8.568 1.00 0.00 H new ATOM 557 N VAL A 36 -16.342 -6.197 4.570 1.00 0.00 N ATOM 558 CA VAL A 36 -15.321 -5.958 3.558 1.00 0.00 C ATOM 559 C VAL A 36 -15.168 -7.162 2.636 1.00 0.00 C ATOM 560 O VAL A 36 -14.615 -8.190 3.029 1.00 0.00 O ATOM 561 CB VAL A 36 -13.958 -5.639 4.199 1.00 0.00 C ATOM 562 CG1 VAL A 36 -13.863 -4.160 4.544 1.00 0.00 C ATOM 563 CG2 VAL A 36 -13.737 -6.497 5.435 1.00 0.00 C ATOM 0 H VAL A 36 -16.231 -7.072 5.082 1.00 0.00 H new ATOM 0 HA VAL A 36 -15.649 -5.098 2.975 1.00 0.00 H new ATOM 0 HB VAL A 36 -13.174 -5.871 3.478 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -12.893 -3.953 4.996 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -13.974 -3.567 3.636 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -14.654 -3.899 5.247 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -12.769 -6.258 5.875 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.525 -6.298 6.162 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -13.759 -7.550 5.155 1.00 0.00 H new ATOM 573 N ALA A 37 -15.660 -7.029 1.410 1.00 0.00 N ATOM 574 CA ALA A 37 -15.575 -8.106 0.431 1.00 0.00 C ATOM 575 C ALA A 37 -14.404 -7.891 -0.521 1.00 0.00 C ATOM 576 O ALA A 37 -13.793 -8.850 -0.994 1.00 0.00 O ATOM 577 CB ALA A 37 -16.879 -8.216 -0.348 1.00 0.00 C ATOM 0 H ALA A 37 -16.122 -6.186 1.070 1.00 0.00 H new ATOM 0 HA ALA A 37 -15.406 -9.039 0.968 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -16.801 -9.024 -1.075 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.698 -8.425 0.341 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -17.073 -7.278 -0.868 1.00 0.00 H new ATOM 583 N ARG A 38 -14.098 -6.629 -0.800 1.00 0.00 N ATOM 584 CA ARG A 38 -13.000 -6.288 -1.698 1.00 0.00 C ATOM 585 C ARG A 38 -12.308 -5.005 -1.249 1.00 0.00 C ATOM 586 O ARG A 38 -12.744 -4.349 -0.303 1.00 0.00 O ATOM 587 CB ARG A 38 -13.515 -6.129 -3.130 1.00 0.00 C ATOM 588 CG ARG A 38 -14.241 -4.816 -3.373 1.00 0.00 C ATOM 589 CD ARG A 38 -14.562 -4.622 -4.847 1.00 0.00 C ATOM 590 NE ARG A 38 -15.589 -5.550 -5.310 1.00 0.00 N ATOM 591 CZ ARG A 38 -16.856 -5.505 -4.909 1.00 0.00 C ATOM 592 NH1 ARG A 38 -17.248 -4.582 -4.043 1.00 0.00 N ATOM 593 NH2 ARG A 38 -17.732 -6.384 -5.376 1.00 0.00 N ATOM 0 H ARG A 38 -14.595 -5.825 -0.417 1.00 0.00 H new ATOM 0 HA ARG A 38 -12.274 -7.101 -1.668 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.674 -6.203 -3.820 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -14.189 -6.955 -3.359 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -15.164 -4.796 -2.793 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -13.625 -3.988 -3.021 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -14.897 -3.598 -5.013 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -13.656 -4.761 -5.437 1.00 0.00 H new ATOM 0 HE ARG A 38 -15.320 -6.273 -5.978 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -16.577 -3.904 -3.682 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -18.221 -4.550 -3.737 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -17.434 -7.096 -6.043 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -18.704 -6.349 -5.068 1.00 0.00 H new ATOM 607 N VAL A 39 -11.225 -4.651 -1.935 1.00 0.00 N ATOM 608 CA VAL A 39 -10.472 -3.447 -1.607 1.00 0.00 C ATOM 609 C VAL A 39 -11.392 -2.234 -1.512 1.00 0.00 C ATOM 610 O VAL A 39 -11.403 -1.530 -0.502 1.00 0.00 O ATOM 611 CB VAL A 39 -9.378 -3.167 -2.655 1.00 0.00 C ATOM 612 CG1 VAL A 39 -8.754 -1.800 -2.422 1.00 0.00 C ATOM 613 CG2 VAL A 39 -8.319 -4.258 -2.623 1.00 0.00 C ATOM 0 H VAL A 39 -10.850 -5.182 -2.721 1.00 0.00 H new ATOM 0 HA VAL A 39 -10.002 -3.620 -0.639 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.837 -3.167 -3.644 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.983 -1.619 -3.171 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -9.523 -1.031 -2.499 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.308 -1.768 -1.428 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.554 -4.044 -3.369 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.862 -4.292 -1.634 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.781 -5.220 -2.842 1.00 0.00 H new ATOM 623 N ALA A 40 -12.160 -1.996 -2.570 1.00 0.00 N ATOM 624 CA ALA A 40 -13.084 -0.870 -2.604 1.00 0.00 C ATOM 625 C ALA A 40 -13.868 -0.762 -1.300 1.00 0.00 C ATOM 626 O ALA A 40 -14.193 0.336 -0.849 1.00 0.00 O ATOM 627 CB ALA A 40 -14.036 -1.003 -3.784 1.00 0.00 C ATOM 0 H ALA A 40 -12.160 -2.568 -3.415 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.500 0.043 -2.723 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -14.720 -0.155 -3.797 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -13.465 -1.022 -4.712 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -14.606 -1.927 -3.690 1.00 0.00 H new ATOM 633 N ASP A 41 -14.168 -1.908 -0.699 1.00 0.00 N ATOM 634 CA ASP A 41 -14.914 -1.943 0.553 1.00 0.00 C ATOM 635 C ASP A 41 -14.021 -1.555 1.727 1.00 0.00 C ATOM 636 O ASP A 41 -14.447 -0.845 2.637 1.00 0.00 O ATOM 637 CB ASP A 41 -15.503 -3.336 0.783 1.00 0.00 C ATOM 638 CG ASP A 41 -16.718 -3.600 -0.083 1.00 0.00 C ATOM 639 OD1 ASP A 41 -17.826 -3.168 0.301 1.00 0.00 O ATOM 640 OD2 ASP A 41 -16.563 -4.238 -1.145 1.00 0.00 O ATOM 0 H ASP A 41 -13.906 -2.826 -1.059 1.00 0.00 H new ATOM 0 HA ASP A 41 -15.727 -1.221 0.483 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -14.742 -4.088 0.575 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -15.778 -3.442 1.832 1.00 0.00 H new ATOM 645 N ALA A 42 -12.778 -2.027 1.701 1.00 0.00 N ATOM 646 CA ALA A 42 -11.825 -1.729 2.763 1.00 0.00 C ATOM 647 C ALA A 42 -11.167 -0.371 2.544 1.00 0.00 C ATOM 648 O ALA A 42 -10.430 0.117 3.402 1.00 0.00 O ATOM 649 CB ALA A 42 -10.770 -2.823 2.846 1.00 0.00 C ATOM 0 H ALA A 42 -12.408 -2.617 0.956 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.369 -1.691 3.707 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -10.064 -2.588 3.643 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.252 -3.778 3.057 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.237 -2.887 1.897 1.00 0.00 H new ATOM 655 N ILE A 43 -11.436 0.232 1.392 1.00 0.00 N ATOM 656 CA ILE A 43 -10.870 1.534 1.061 1.00 0.00 C ATOM 657 C ILE A 43 -11.131 2.546 2.173 1.00 0.00 C ATOM 658 O ILE A 43 -10.210 3.121 2.752 1.00 0.00 O ATOM 659 CB ILE A 43 -11.445 2.080 -0.260 1.00 0.00 C ATOM 660 CG1 ILE A 43 -10.573 1.642 -1.439 1.00 0.00 C ATOM 661 CG2 ILE A 43 -11.549 3.597 -0.205 1.00 0.00 C ATOM 662 CD1 ILE A 43 -10.957 2.296 -2.748 1.00 0.00 C ATOM 0 H ILE A 43 -12.042 -0.160 0.672 1.00 0.00 H new ATOM 0 HA ILE A 43 -9.795 1.391 0.948 1.00 0.00 H new ATOM 0 HB ILE A 43 -12.446 1.672 -0.401 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.532 1.875 -1.217 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -10.641 0.560 -1.549 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -11.957 3.968 -1.145 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -12.206 3.887 0.615 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -10.559 4.024 -0.045 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.298 1.940 -3.540 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -11.988 2.042 -2.993 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -10.862 3.378 -2.656 1.00 0.00 H new ATOM 674 N PRO A 44 -12.418 2.768 2.480 1.00 0.00 N ATOM 675 CA PRO A 44 -12.832 3.708 3.525 1.00 0.00 C ATOM 676 C PRO A 44 -12.482 3.211 4.923 1.00 0.00 C ATOM 677 O PRO A 44 -12.070 3.988 5.785 1.00 0.00 O ATOM 678 CB PRO A 44 -14.351 3.789 3.350 1.00 0.00 C ATOM 679 CG PRO A 44 -14.726 2.497 2.711 1.00 0.00 C ATOM 680 CD PRO A 44 -13.569 2.118 1.829 1.00 0.00 C ATOM 0 HA PRO A 44 -12.327 4.670 3.431 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -14.854 3.918 4.308 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -14.633 4.637 2.725 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.911 1.730 3.463 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.642 2.601 2.129 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -13.442 1.037 1.775 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.708 2.475 0.808 1.00 0.00 H new ATOM 688 N TYR A 45 -12.649 1.912 5.143 1.00 0.00 N ATOM 689 CA TYR A 45 -12.353 1.311 6.438 1.00 0.00 C ATOM 690 C TYR A 45 -10.852 1.318 6.711 1.00 0.00 C ATOM 691 O TYR A 45 -10.403 0.904 7.781 1.00 0.00 O ATOM 692 CB TYR A 45 -12.886 -0.122 6.493 1.00 0.00 C ATOM 693 CG TYR A 45 -14.368 -0.228 6.206 1.00 0.00 C ATOM 694 CD1 TYR A 45 -15.289 0.529 6.918 1.00 0.00 C ATOM 695 CD2 TYR A 45 -14.844 -1.086 5.223 1.00 0.00 C ATOM 696 CE1 TYR A 45 -16.643 0.434 6.660 1.00 0.00 C ATOM 697 CE2 TYR A 45 -16.196 -1.186 4.957 1.00 0.00 C ATOM 698 CZ TYR A 45 -17.092 -0.424 5.678 1.00 0.00 C ATOM 699 OH TYR A 45 -18.439 -0.521 5.418 1.00 0.00 O ATOM 0 H TYR A 45 -12.988 1.254 4.441 1.00 0.00 H new ATOM 0 HA TYR A 45 -12.847 1.905 7.207 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -12.340 -0.732 5.773 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -12.685 -0.538 7.480 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -14.941 1.203 7.686 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -14.146 -1.685 4.657 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -17.346 1.029 7.224 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -16.550 -1.857 4.188 1.00 0.00 H new ATOM 0 HH TYR A 45 -18.587 -1.168 4.697 1.00 0.00 H new ATOM 709 N CYS A 46 -10.082 1.789 5.737 1.00 0.00 N ATOM 710 CA CYS A 46 -8.632 1.851 5.871 1.00 0.00 C ATOM 711 C CYS A 46 -8.142 3.294 5.828 1.00 0.00 C ATOM 712 O CYS A 46 -7.203 3.663 6.533 1.00 0.00 O ATOM 713 CB CYS A 46 -7.961 1.039 4.760 1.00 0.00 C ATOM 714 SG CYS A 46 -8.020 -0.750 5.016 1.00 0.00 S ATOM 0 H CYS A 46 -10.438 2.134 4.845 1.00 0.00 H new ATOM 0 HA CYS A 46 -8.363 1.424 6.837 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -8.442 1.276 3.811 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -6.919 1.349 4.676 1.00 0.00 H new ATOM 0 HG CYS A 46 -6.809 -1.220 5.074 1.00 0.00 H new ATOM 720 N SER A 47 -8.784 4.107 4.995 1.00 0.00 N ATOM 721 CA SER A 47 -8.411 5.510 4.856 1.00 0.00 C ATOM 722 C SER A 47 -7.980 6.093 6.199 1.00 0.00 C ATOM 723 O SER A 47 -7.136 6.986 6.257 1.00 0.00 O ATOM 724 CB SER A 47 -9.580 6.317 4.288 1.00 0.00 C ATOM 725 OG SER A 47 -10.620 6.447 5.242 1.00 0.00 O ATOM 0 H SER A 47 -9.565 3.818 4.406 1.00 0.00 H new ATOM 0 HA SER A 47 -7.569 5.570 4.166 1.00 0.00 H new ATOM 0 HB2 SER A 47 -9.232 7.305 3.988 1.00 0.00 H new ATOM 0 HB3 SER A 47 -9.963 5.828 3.392 1.00 0.00 H new ATOM 0 HG SER A 47 -11.048 5.576 5.380 1.00 0.00 H new ATOM 731 N SER A 48 -8.566 5.580 7.275 1.00 0.00 N ATOM 732 CA SER A 48 -8.248 6.051 8.617 1.00 0.00 C ATOM 733 C SER A 48 -6.875 5.552 9.057 1.00 0.00 C ATOM 734 O SER A 48 -5.985 6.343 9.370 1.00 0.00 O ATOM 735 CB SER A 48 -9.314 5.586 9.612 1.00 0.00 C ATOM 736 OG SER A 48 -9.530 4.189 9.510 1.00 0.00 O ATOM 0 H SER A 48 -9.264 4.837 7.244 1.00 0.00 H new ATOM 0 HA SER A 48 -8.231 7.141 8.597 1.00 0.00 H new ATOM 0 HB2 SER A 48 -9.003 5.836 10.626 1.00 0.00 H new ATOM 0 HB3 SER A 48 -10.248 6.116 9.424 1.00 0.00 H new ATOM 0 HG SER A 48 -10.214 3.916 10.157 1.00 0.00 H new ATOM 742 N ASP A 49 -6.710 4.234 9.076 1.00 0.00 N ATOM 743 CA ASP A 49 -5.446 3.627 9.476 1.00 0.00 C ATOM 744 C ASP A 49 -4.307 4.103 8.578 1.00 0.00 C ATOM 745 O ASP A 49 -3.212 4.402 9.054 1.00 0.00 O ATOM 746 CB ASP A 49 -5.549 2.101 9.424 1.00 0.00 C ATOM 747 CG ASP A 49 -6.864 1.592 9.978 1.00 0.00 C ATOM 748 OD1 ASP A 49 -7.063 1.675 11.208 1.00 0.00 O ATOM 749 OD2 ASP A 49 -7.696 1.109 9.181 1.00 0.00 O ATOM 0 H ASP A 49 -7.436 3.565 8.819 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.231 3.934 10.500 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.439 1.767 8.392 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -4.726 1.664 9.990 1.00 0.00 H new ATOM 754 N TRP A 50 -4.574 4.168 7.278 1.00 0.00 N ATOM 755 CA TRP A 50 -3.571 4.607 6.314 1.00 0.00 C ATOM 756 C TRP A 50 -2.980 5.953 6.717 1.00 0.00 C ATOM 757 O TRP A 50 -1.791 6.203 6.524 1.00 0.00 O ATOM 758 CB TRP A 50 -4.185 4.703 4.917 1.00 0.00 C ATOM 759 CG TRP A 50 -3.246 5.265 3.893 1.00 0.00 C ATOM 760 CD1 TRP A 50 -3.303 6.504 3.322 1.00 0.00 C ATOM 761 CD2 TRP A 50 -2.112 4.608 3.318 1.00 0.00 C ATOM 762 NE1 TRP A 50 -2.272 6.657 2.426 1.00 0.00 N ATOM 763 CE2 TRP A 50 -1.527 5.508 2.406 1.00 0.00 C ATOM 764 CE3 TRP A 50 -1.532 3.347 3.486 1.00 0.00 C ATOM 765 CZ2 TRP A 50 -0.392 5.186 1.666 1.00 0.00 C ATOM 766 CZ3 TRP A 50 -0.406 3.029 2.750 1.00 0.00 C ATOM 767 CH2 TRP A 50 0.155 3.945 1.850 1.00 0.00 C ATOM 0 H TRP A 50 -5.475 3.923 6.868 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.769 3.869 6.301 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -4.506 3.711 4.600 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -5.078 5.327 4.962 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -4.049 7.254 3.542 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -2.091 7.491 1.867 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -1.956 2.634 4.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 0.041 5.891 0.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.050 2.057 2.871 1.00 0.00 H new ATOM 0 HH2 TRP A 50 1.036 3.666 1.291 1.00 0.00 H new ATOM 778 N ALA A 51 -3.819 6.819 7.279 1.00 0.00 N ATOM 779 CA ALA A 51 -3.378 8.139 7.711 1.00 0.00 C ATOM 780 C ALA A 51 -2.367 8.036 8.847 1.00 0.00 C ATOM 781 O ALA A 51 -1.551 8.936 9.050 1.00 0.00 O ATOM 782 CB ALA A 51 -4.572 8.979 8.138 1.00 0.00 C ATOM 0 H ALA A 51 -4.807 6.629 7.445 1.00 0.00 H new ATOM 0 HA ALA A 51 -2.888 8.626 6.868 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.229 9.963 8.458 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.258 9.090 7.298 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.086 8.487 8.964 1.00 0.00 H new ATOM 788 N LEU A 52 -2.427 6.935 9.589 1.00 0.00 N ATOM 789 CA LEU A 52 -1.516 6.714 10.706 1.00 0.00 C ATOM 790 C LEU A 52 -0.110 6.396 10.209 1.00 0.00 C ATOM 791 O LEU A 52 0.881 6.743 10.852 1.00 0.00 O ATOM 792 CB LEU A 52 -2.028 5.574 11.589 1.00 0.00 C ATOM 793 CG LEU A 52 -3.398 5.786 12.233 1.00 0.00 C ATOM 794 CD1 LEU A 52 -3.796 4.570 13.055 1.00 0.00 C ATOM 795 CD2 LEU A 52 -3.391 7.038 13.099 1.00 0.00 C ATOM 0 H LEU A 52 -3.097 6.182 9.437 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.473 7.631 11.294 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.068 4.666 10.988 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.300 5.400 12.381 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.134 5.919 11.440 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.774 4.740 13.506 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.841 3.693 12.409 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.058 4.404 13.840 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.374 7.174 13.550 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.643 6.933 13.885 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.151 7.905 12.483 1.00 0.00 H new ATOM 807 N LEU A 53 -0.031 5.736 9.059 1.00 0.00 N ATOM 808 CA LEU A 53 1.255 5.373 8.472 1.00 0.00 C ATOM 809 C LEU A 53 2.175 6.586 8.383 1.00 0.00 C ATOM 810 O LEU A 53 1.715 7.728 8.391 1.00 0.00 O ATOM 811 CB LEU A 53 1.051 4.769 7.082 1.00 0.00 C ATOM 812 CG LEU A 53 0.792 3.263 7.035 1.00 0.00 C ATOM 813 CD1 LEU A 53 0.518 2.812 5.608 1.00 0.00 C ATOM 814 CD2 LEU A 53 1.973 2.501 7.619 1.00 0.00 C ATOM 0 H LEU A 53 -0.841 5.441 8.514 1.00 0.00 H new ATOM 0 HA LEU A 53 1.725 4.631 9.118 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.211 5.277 6.607 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.935 4.984 6.481 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.090 3.046 7.638 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.336 1.737 5.595 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.359 3.333 5.224 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.380 3.042 4.982 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.772 1.431 7.578 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.871 2.724 7.043 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.123 2.802 8.656 1.00 0.00 H new ATOM 826 N ARG A 54 3.476 6.331 8.295 1.00 0.00 N ATOM 827 CA ARG A 54 4.461 7.401 8.203 1.00 0.00 C ATOM 828 C ARG A 54 5.004 7.520 6.782 1.00 0.00 C ATOM 829 O ARG A 54 5.101 6.527 6.060 1.00 0.00 O ATOM 830 CB ARG A 54 5.611 7.152 9.180 1.00 0.00 C ATOM 831 CG ARG A 54 5.151 6.751 10.572 1.00 0.00 C ATOM 832 CD ARG A 54 6.213 7.052 11.619 1.00 0.00 C ATOM 833 NE ARG A 54 5.764 6.710 12.966 1.00 0.00 N ATOM 834 CZ ARG A 54 5.840 5.487 13.478 1.00 0.00 C ATOM 835 NH1 ARG A 54 6.343 4.494 12.758 1.00 0.00 N ATOM 836 NH2 ARG A 54 5.412 5.256 14.713 1.00 0.00 N ATOM 0 H ARG A 54 3.873 5.391 8.285 1.00 0.00 H new ATOM 0 HA ARG A 54 3.968 8.337 8.465 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.254 6.368 8.779 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.217 8.055 9.253 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.233 7.283 10.820 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.916 5.687 10.586 1.00 0.00 H new ATOM 0 HD2 ARG A 54 7.120 6.494 11.386 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.471 8.110 11.580 1.00 0.00 H new ATOM 0 HE ARG A 54 5.370 7.451 13.545 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.673 4.668 11.809 1.00 0.00 H new ATOM 0 HH12 ARG A 54 6.400 3.556 13.153 1.00 0.00 H new ATOM 0 HH21 ARG A 54 5.024 6.018 15.269 1.00 0.00 H new ATOM 0 HH22 ARG A 54 5.471 4.316 15.106 1.00 0.00 H new ATOM 850 N GLU A 55 5.356 8.739 6.388 1.00 0.00 N ATOM 851 CA GLU A 55 5.887 8.987 5.053 1.00 0.00 C ATOM 852 C GLU A 55 6.768 7.827 4.594 1.00 0.00 C ATOM 853 O GLU A 55 6.647 7.351 3.466 1.00 0.00 O ATOM 854 CB GLU A 55 6.690 10.289 5.032 1.00 0.00 C ATOM 855 CG GLU A 55 7.300 10.608 3.677 1.00 0.00 C ATOM 856 CD GLU A 55 8.217 11.815 3.718 1.00 0.00 C ATOM 857 OE1 GLU A 55 9.417 11.636 4.013 1.00 0.00 O ATOM 858 OE2 GLU A 55 7.734 12.935 3.458 1.00 0.00 O ATOM 0 H GLU A 55 5.283 9.571 6.974 1.00 0.00 H new ATOM 0 HA GLU A 55 5.045 9.077 4.367 1.00 0.00 H new ATOM 0 HB2 GLU A 55 6.040 11.111 5.331 1.00 0.00 H new ATOM 0 HB3 GLU A 55 7.486 10.227 5.774 1.00 0.00 H new ATOM 0 HG2 GLU A 55 7.860 9.743 3.323 1.00 0.00 H new ATOM 0 HG3 GLU A 55 6.502 10.788 2.957 1.00 0.00 H new ATOM 865 N GLU A 56 7.654 7.379 5.479 1.00 0.00 N ATOM 866 CA GLU A 56 8.555 6.276 5.165 1.00 0.00 C ATOM 867 C GLU A 56 7.772 5.043 4.723 1.00 0.00 C ATOM 868 O GLU A 56 8.018 4.490 3.651 1.00 0.00 O ATOM 869 CB GLU A 56 9.423 5.936 6.378 1.00 0.00 C ATOM 870 CG GLU A 56 10.536 6.938 6.630 1.00 0.00 C ATOM 871 CD GLU A 56 11.609 6.901 5.559 1.00 0.00 C ATOM 872 OE1 GLU A 56 12.013 5.788 5.163 1.00 0.00 O ATOM 873 OE2 GLU A 56 12.042 7.985 5.117 1.00 0.00 O ATOM 0 H GLU A 56 7.767 7.762 6.417 1.00 0.00 H new ATOM 0 HA GLU A 56 9.199 6.589 4.343 1.00 0.00 H new ATOM 0 HB2 GLU A 56 8.789 5.879 7.263 1.00 0.00 H new ATOM 0 HB3 GLU A 56 9.861 4.948 6.236 1.00 0.00 H new ATOM 0 HG2 GLU A 56 10.112 7.941 6.680 1.00 0.00 H new ATOM 0 HG3 GLU A 56 10.989 6.735 7.600 1.00 0.00 H new ATOM 880 N GLU A 57 6.829 4.618 5.558 1.00 0.00 N ATOM 881 CA GLU A 57 6.012 3.449 5.253 1.00 0.00 C ATOM 882 C GLU A 57 5.314 3.608 3.905 1.00 0.00 C ATOM 883 O GLU A 57 5.411 2.741 3.037 1.00 0.00 O ATOM 884 CB GLU A 57 4.973 3.225 6.354 1.00 0.00 C ATOM 885 CG GLU A 57 5.551 3.283 7.758 1.00 0.00 C ATOM 886 CD GLU A 57 4.797 2.404 8.736 1.00 0.00 C ATOM 887 OE1 GLU A 57 4.613 1.206 8.437 1.00 0.00 O ATOM 888 OE2 GLU A 57 4.391 2.914 9.802 1.00 0.00 O ATOM 0 H GLU A 57 6.612 5.065 6.449 1.00 0.00 H new ATOM 0 HA GLU A 57 6.670 2.582 5.201 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.190 3.978 6.261 1.00 0.00 H new ATOM 0 HB3 GLU A 57 4.501 2.254 6.204 1.00 0.00 H new ATOM 0 HG2 GLU A 57 6.596 2.975 7.730 1.00 0.00 H new ATOM 0 HG3 GLU A 57 5.532 4.314 8.112 1.00 0.00 H new ATOM 895 N LYS A 58 4.610 4.722 3.738 1.00 0.00 N ATOM 896 CA LYS A 58 3.897 4.999 2.498 1.00 0.00 C ATOM 897 C LYS A 58 4.803 4.786 1.289 1.00 0.00 C ATOM 898 O LYS A 58 4.425 4.117 0.329 1.00 0.00 O ATOM 899 CB LYS A 58 3.361 6.432 2.500 1.00 0.00 C ATOM 900 CG LYS A 58 2.464 6.744 3.686 1.00 0.00 C ATOM 901 CD LYS A 58 1.565 7.936 3.405 1.00 0.00 C ATOM 902 CE LYS A 58 0.380 7.976 4.358 1.00 0.00 C ATOM 903 NZ LYS A 58 -0.519 9.129 4.078 1.00 0.00 N ATOM 0 H LYS A 58 4.518 5.449 4.448 1.00 0.00 H new ATOM 0 HA LYS A 58 3.059 4.305 2.429 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.202 7.126 2.499 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.804 6.604 1.579 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.852 5.873 3.920 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.077 6.948 4.564 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.140 8.857 3.499 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.205 7.888 2.377 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.184 7.047 4.275 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.742 8.038 5.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -1.314 9.120 4.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.012 10.017 4.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.885 9.056 3.107 1.00 0.00 H new ATOM 917 N GLU A 59 6.002 5.358 1.346 1.00 0.00 N ATOM 918 CA GLU A 59 6.962 5.230 0.256 1.00 0.00 C ATOM 919 C GLU A 59 7.292 3.764 -0.008 1.00 0.00 C ATOM 920 O GLU A 59 7.236 3.298 -1.147 1.00 0.00 O ATOM 921 CB GLU A 59 8.243 6.002 0.581 1.00 0.00 C ATOM 922 CG GLU A 59 9.170 6.171 -0.611 1.00 0.00 C ATOM 923 CD GLU A 59 10.496 6.801 -0.233 1.00 0.00 C ATOM 924 OE1 GLU A 59 11.172 6.268 0.672 1.00 0.00 O ATOM 925 OE2 GLU A 59 10.858 7.830 -0.842 1.00 0.00 O ATOM 0 H GLU A 59 6.331 5.914 2.135 1.00 0.00 H new ATOM 0 HA GLU A 59 6.511 5.651 -0.643 1.00 0.00 H new ATOM 0 HB2 GLU A 59 7.976 6.986 0.966 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.778 5.483 1.376 1.00 0.00 H new ATOM 0 HG2 GLU A 59 9.351 5.198 -1.067 1.00 0.00 H new ATOM 0 HG3 GLU A 59 8.680 6.789 -1.363 1.00 0.00 H new ATOM 932 N LYS A 60 7.638 3.041 1.053 1.00 0.00 N ATOM 933 CA LYS A 60 7.978 1.627 0.937 1.00 0.00 C ATOM 934 C LYS A 60 6.903 0.871 0.164 1.00 0.00 C ATOM 935 O LYS A 60 7.201 0.157 -0.794 1.00 0.00 O ATOM 936 CB LYS A 60 8.151 1.010 2.327 1.00 0.00 C ATOM 937 CG LYS A 60 8.158 -0.509 2.320 1.00 0.00 C ATOM 938 CD LYS A 60 8.100 -1.074 3.729 1.00 0.00 C ATOM 939 CE LYS A 60 6.677 -1.095 4.263 1.00 0.00 C ATOM 940 NZ LYS A 60 6.642 -1.182 5.749 1.00 0.00 N ATOM 0 H LYS A 60 7.690 3.411 2.002 1.00 0.00 H new ATOM 0 HA LYS A 60 8.917 1.547 0.390 1.00 0.00 H new ATOM 0 HB2 LYS A 60 9.085 1.368 2.761 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.345 1.359 2.973 1.00 0.00 H new ATOM 0 HG2 LYS A 60 7.307 -0.875 1.745 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.058 -0.867 1.820 1.00 0.00 H new ATOM 0 HD2 LYS A 60 8.506 -2.085 3.733 1.00 0.00 H new ATOM 0 HD3 LYS A 60 8.728 -0.475 4.388 1.00 0.00 H new ATOM 0 HE2 LYS A 60 6.155 -0.194 3.940 1.00 0.00 H new ATOM 0 HE3 LYS A 60 6.142 -1.944 3.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 5.654 -1.194 6.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 7.118 -2.054 6.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 7.130 -0.359 6.157 1.00 0.00 H new ATOM 954 N TYR A 61 5.653 1.034 0.584 1.00 0.00 N ATOM 955 CA TYR A 61 4.534 0.365 -0.070 1.00 0.00 C ATOM 956 C TYR A 61 4.461 0.741 -1.547 1.00 0.00 C ATOM 957 O TYR A 61 4.312 -0.121 -2.412 1.00 0.00 O ATOM 958 CB TYR A 61 3.221 0.727 0.625 1.00 0.00 C ATOM 959 CG TYR A 61 2.904 -0.150 1.815 1.00 0.00 C ATOM 960 CD1 TYR A 61 3.422 0.139 3.072 1.00 0.00 C ATOM 961 CD2 TYR A 61 2.088 -1.267 1.685 1.00 0.00 C ATOM 962 CE1 TYR A 61 3.136 -0.660 4.164 1.00 0.00 C ATOM 963 CE2 TYR A 61 1.796 -2.070 2.770 1.00 0.00 C ATOM 964 CZ TYR A 61 2.323 -1.763 4.007 1.00 0.00 C ATOM 965 OH TYR A 61 2.036 -2.560 5.090 1.00 0.00 O ATOM 0 H TYR A 61 5.389 1.623 1.374 1.00 0.00 H new ATOM 0 HA TYR A 61 4.693 -0.711 0.004 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.267 1.766 0.952 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.406 0.655 -0.096 1.00 0.00 H new ATOM 0 HD1 TYR A 61 4.059 1.002 3.198 1.00 0.00 H new ATOM 0 HD2 TYR A 61 1.675 -1.512 0.718 1.00 0.00 H new ATOM 0 HE1 TYR A 61 3.547 -0.422 5.134 1.00 0.00 H new ATOM 0 HE2 TYR A 61 1.159 -2.934 2.650 1.00 0.00 H new ATOM 0 HH TYR A 61 1.450 -3.294 4.810 1.00 0.00 H new ATOM 975 N ALA A 62 4.569 2.037 -1.826 1.00 0.00 N ATOM 976 CA ALA A 62 4.519 2.529 -3.198 1.00 0.00 C ATOM 977 C ALA A 62 5.644 1.932 -4.037 1.00 0.00 C ATOM 978 O ALA A 62 5.432 1.540 -5.184 1.00 0.00 O ATOM 979 CB ALA A 62 4.593 4.048 -3.216 1.00 0.00 C ATOM 0 H ALA A 62 4.691 2.764 -1.121 1.00 0.00 H new ATOM 0 HA ALA A 62 3.571 2.217 -3.636 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.555 4.402 -4.246 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.751 4.460 -2.659 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.526 4.372 -2.755 1.00 0.00 H new ATOM 985 N GLU A 63 6.838 1.866 -3.457 1.00 0.00 N ATOM 986 CA GLU A 63 7.995 1.318 -4.153 1.00 0.00 C ATOM 987 C GLU A 63 7.753 -0.136 -4.551 1.00 0.00 C ATOM 988 O GLU A 63 7.856 -0.494 -5.724 1.00 0.00 O ATOM 989 CB GLU A 63 9.242 1.416 -3.272 1.00 0.00 C ATOM 990 CG GLU A 63 10.520 0.986 -3.975 1.00 0.00 C ATOM 991 CD GLU A 63 11.610 0.577 -3.004 1.00 0.00 C ATOM 992 OE1 GLU A 63 11.913 1.364 -2.084 1.00 0.00 O ATOM 993 OE2 GLU A 63 12.160 -0.533 -3.165 1.00 0.00 O ATOM 0 H GLU A 63 7.029 2.185 -2.507 1.00 0.00 H new ATOM 0 HA GLU A 63 8.152 1.903 -5.059 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.354 2.445 -2.929 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.100 0.798 -2.385 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.301 0.152 -4.642 1.00 0.00 H new ATOM 0 HG3 GLU A 63 10.881 1.805 -4.597 1.00 0.00 H new ATOM 1000 N MET A 64 7.432 -0.966 -3.566 1.00 0.00 N ATOM 1001 CA MET A 64 7.174 -2.380 -3.813 1.00 0.00 C ATOM 1002 C MET A 64 6.070 -2.559 -4.851 1.00 0.00 C ATOM 1003 O MET A 64 6.071 -3.526 -5.611 1.00 0.00 O ATOM 1004 CB MET A 64 6.785 -3.085 -2.512 1.00 0.00 C ATOM 1005 CG MET A 64 5.379 -2.755 -2.039 1.00 0.00 C ATOM 1006 SD MET A 64 4.686 -4.033 -0.973 1.00 0.00 S ATOM 1007 CE MET A 64 5.690 -3.828 0.496 1.00 0.00 C ATOM 0 H MET A 64 7.344 -0.685 -2.589 1.00 0.00 H new ATOM 0 HA MET A 64 8.089 -2.827 -4.201 1.00 0.00 H new ATOM 0 HB2 MET A 64 6.868 -4.163 -2.653 1.00 0.00 H new ATOM 0 HB3 MET A 64 7.496 -2.810 -1.733 1.00 0.00 H new ATOM 0 HG2 MET A 64 5.394 -1.807 -1.501 1.00 0.00 H new ATOM 0 HG3 MET A 64 4.731 -2.619 -2.905 1.00 0.00 H new ATOM 0 HE1 MET A 64 5.381 -4.551 1.251 1.00 0.00 H new ATOM 0 HE2 MET A 64 6.738 -3.990 0.246 1.00 0.00 H new ATOM 0 HE3 MET A 64 5.562 -2.818 0.886 1.00 0.00 H new ATOM 1017 N ALA A 65 5.131 -1.620 -4.877 1.00 0.00 N ATOM 1018 CA ALA A 65 4.024 -1.672 -5.823 1.00 0.00 C ATOM 1019 C ALA A 65 4.509 -1.443 -7.250 1.00 0.00 C ATOM 1020 O ALA A 65 4.287 -2.273 -8.132 1.00 0.00 O ATOM 1021 CB ALA A 65 2.963 -0.646 -5.452 1.00 0.00 C ATOM 0 H ALA A 65 5.115 -0.813 -4.253 1.00 0.00 H new ATOM 0 HA ALA A 65 3.583 -2.668 -5.773 1.00 0.00 H new ATOM 0 HB1 ALA A 65 2.142 -0.696 -6.167 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.586 -0.858 -4.452 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.400 0.352 -5.471 1.00 0.00 H new ATOM 1027 N ARG A 66 5.171 -0.312 -7.470 1.00 0.00 N ATOM 1028 CA ARG A 66 5.685 0.028 -8.790 1.00 0.00 C ATOM 1029 C ARG A 66 6.577 -1.086 -9.330 1.00 0.00 C ATOM 1030 O ARG A 66 6.360 -1.588 -10.433 1.00 0.00 O ATOM 1031 CB ARG A 66 6.470 1.340 -8.734 1.00 0.00 C ATOM 1032 CG ARG A 66 5.622 2.540 -8.344 1.00 0.00 C ATOM 1033 CD ARG A 66 6.364 3.846 -8.579 1.00 0.00 C ATOM 1034 NE ARG A 66 7.151 4.247 -7.416 1.00 0.00 N ATOM 1035 CZ ARG A 66 8.362 3.770 -7.148 1.00 0.00 C ATOM 1036 NH1 ARG A 66 8.922 2.881 -7.957 1.00 0.00 N ATOM 1037 NH2 ARG A 66 9.015 4.182 -6.069 1.00 0.00 N ATOM 0 H ARG A 66 5.364 0.385 -6.750 1.00 0.00 H new ATOM 0 HA ARG A 66 4.835 0.149 -9.462 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.287 1.235 -8.020 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.921 1.526 -9.709 1.00 0.00 H new ATOM 0 HG2 ARG A 66 4.697 2.537 -8.921 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.342 2.463 -7.293 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.021 3.739 -9.442 1.00 0.00 H new ATOM 0 HD3 ARG A 66 5.648 4.631 -8.820 1.00 0.00 H new ATOM 0 HE ARG A 66 6.749 4.931 -6.774 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.423 2.562 -8.787 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.852 2.517 -7.749 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.588 4.866 -5.444 1.00 0.00 H new ATOM 0 HH22 ARG A 66 9.944 3.815 -5.864 1.00 0.00 H new ATOM 1051 N GLU A 67 7.579 -1.468 -8.544 1.00 0.00 N ATOM 1052 CA GLU A 67 8.503 -2.523 -8.944 1.00 0.00 C ATOM 1053 C GLU A 67 7.753 -3.816 -9.250 1.00 0.00 C ATOM 1054 O GLU A 67 8.066 -4.514 -10.214 1.00 0.00 O ATOM 1055 CB GLU A 67 9.540 -2.768 -7.845 1.00 0.00 C ATOM 1056 CG GLU A 67 8.979 -3.489 -6.631 1.00 0.00 C ATOM 1057 CD GLU A 67 9.972 -3.565 -5.488 1.00 0.00 C ATOM 1058 OE1 GLU A 67 10.196 -2.531 -4.825 1.00 0.00 O ATOM 1059 OE2 GLU A 67 10.526 -4.660 -5.256 1.00 0.00 O ATOM 0 H GLU A 67 7.771 -1.063 -7.628 1.00 0.00 H new ATOM 0 HA GLU A 67 9.015 -2.198 -9.850 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.363 -3.353 -8.257 1.00 0.00 H new ATOM 0 HB3 GLU A 67 9.956 -1.811 -7.529 1.00 0.00 H new ATOM 0 HG2 GLU A 67 8.079 -2.976 -6.292 1.00 0.00 H new ATOM 0 HG3 GLU A 67 8.682 -4.498 -6.917 1.00 0.00 H new ATOM 1066 N TRP A 68 6.764 -4.130 -8.421 1.00 0.00 N ATOM 1067 CA TRP A 68 5.970 -5.340 -8.601 1.00 0.00 C ATOM 1068 C TRP A 68 5.320 -5.364 -9.981 1.00 0.00 C ATOM 1069 O TRP A 68 5.515 -6.303 -10.751 1.00 0.00 O ATOM 1070 CB TRP A 68 4.897 -5.436 -7.516 1.00 0.00 C ATOM 1071 CG TRP A 68 3.975 -6.604 -7.695 1.00 0.00 C ATOM 1072 CD1 TRP A 68 4.290 -7.926 -7.560 1.00 0.00 C ATOM 1073 CD2 TRP A 68 2.587 -6.554 -8.043 1.00 0.00 C ATOM 1074 NE1 TRP A 68 3.182 -8.701 -7.804 1.00 0.00 N ATOM 1075 CE2 TRP A 68 2.124 -7.883 -8.102 1.00 0.00 C ATOM 1076 CE3 TRP A 68 1.690 -5.517 -8.310 1.00 0.00 C ATOM 1077 CZ2 TRP A 68 0.805 -8.199 -8.417 1.00 0.00 C ATOM 1078 CZ3 TRP A 68 0.380 -5.832 -8.622 1.00 0.00 C ATOM 1079 CH2 TRP A 68 -0.052 -7.163 -8.673 1.00 0.00 C ATOM 0 H TRP A 68 6.493 -3.563 -7.617 1.00 0.00 H new ATOM 0 HA TRP A 68 6.637 -6.198 -8.519 1.00 0.00 H new ATOM 0 HB2 TRP A 68 5.381 -5.510 -6.542 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.311 -4.517 -7.512 1.00 0.00 H new ATOM 0 HD1 TRP A 68 5.267 -8.306 -7.300 1.00 0.00 H new ATOM 0 HE1 TRP A 68 3.152 -9.720 -7.769 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.014 -4.487 -8.273 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 0.470 -9.225 -8.458 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 -0.322 -5.038 -8.830 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -1.082 -7.376 -8.919 1.00 0.00 H new ATOM 1090 N ARG A 69 4.549 -4.325 -10.284 1.00 0.00 N ATOM 1091 CA ARG A 69 3.870 -4.229 -11.571 1.00 0.00 C ATOM 1092 C ARG A 69 4.869 -4.313 -12.721 1.00 0.00 C ATOM 1093 O ARG A 69 4.632 -5.002 -13.713 1.00 0.00 O ATOM 1094 CB ARG A 69 3.083 -2.920 -11.659 1.00 0.00 C ATOM 1095 CG ARG A 69 1.745 -2.963 -10.939 1.00 0.00 C ATOM 1096 CD ARG A 69 1.190 -1.566 -10.710 1.00 0.00 C ATOM 1097 NE ARG A 69 0.350 -1.123 -11.819 1.00 0.00 N ATOM 1098 CZ ARG A 69 0.826 -0.550 -12.919 1.00 0.00 C ATOM 1099 NH1 ARG A 69 2.130 -0.352 -13.056 1.00 0.00 N ATOM 1100 NH2 ARG A 69 -0.004 -0.174 -13.884 1.00 0.00 N ATOM 0 H ARG A 69 4.379 -3.539 -9.657 1.00 0.00 H new ATOM 0 HA ARG A 69 3.178 -5.068 -11.652 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.686 -2.115 -11.239 1.00 0.00 H new ATOM 0 HB3 ARG A 69 2.914 -2.678 -12.708 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.034 -3.546 -11.524 1.00 0.00 H new ATOM 0 HG3 ARG A 69 1.862 -3.471 -9.982 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.609 -1.553 -9.788 1.00 0.00 H new ATOM 0 HD3 ARG A 69 2.014 -0.866 -10.577 1.00 0.00 H new ATOM 0 HE ARG A 69 -0.658 -1.261 -11.745 1.00 0.00 H new ATOM 0 HH11 ARG A 69 2.770 -0.640 -12.316 1.00 0.00 H new ATOM 0 HH12 ARG A 69 2.493 0.088 -13.902 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -1.008 -0.325 -13.781 1.00 0.00 H new ATOM 0 HH22 ARG A 69 0.362 0.266 -14.728 1.00 0.00 H new ATOM 1114 N ALA A 70 5.987 -3.608 -12.579 1.00 0.00 N ATOM 1115 CA ALA A 70 7.022 -3.603 -13.605 1.00 0.00 C ATOM 1116 C ALA A 70 7.471 -5.022 -13.937 1.00 0.00 C ATOM 1117 O ALA A 70 7.558 -5.399 -15.107 1.00 0.00 O ATOM 1118 CB ALA A 70 8.209 -2.766 -13.153 1.00 0.00 C ATOM 0 H ALA A 70 6.199 -3.033 -11.763 1.00 0.00 H new ATOM 0 HA ALA A 70 6.602 -3.161 -14.508 1.00 0.00 H new ATOM 0 HB1 ALA A 70 8.974 -2.771 -13.929 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.884 -1.742 -12.971 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.621 -3.185 -12.235 1.00 0.00 H new ATOM 1124 N ALA A 71 7.756 -5.806 -12.902 1.00 0.00 N ATOM 1125 CA ALA A 71 8.194 -7.184 -13.086 1.00 0.00 C ATOM 1126 C ALA A 71 7.027 -8.084 -13.475 1.00 0.00 C ATOM 1127 O ALA A 71 7.208 -9.088 -14.164 1.00 0.00 O ATOM 1128 CB ALA A 71 8.860 -7.699 -11.818 1.00 0.00 C ATOM 0 H ALA A 71 7.691 -5.510 -11.928 1.00 0.00 H new ATOM 0 HA ALA A 71 8.920 -7.203 -13.899 1.00 0.00 H new ATOM 0 HB1 ALA A 71 9.182 -8.729 -11.969 1.00 0.00 H new ATOM 0 HB2 ALA A 71 9.725 -7.079 -11.584 1.00 0.00 H new ATOM 0 HB3 ALA A 71 8.150 -7.658 -10.992 1.00 0.00 H new ATOM 1134 N GLN A 72 5.829 -7.720 -13.029 1.00 0.00 N ATOM 1135 CA GLN A 72 4.633 -8.497 -13.330 1.00 0.00 C ATOM 1136 C GLN A 72 4.319 -8.458 -14.822 1.00 0.00 C ATOM 1137 O GLN A 72 3.704 -9.375 -15.361 1.00 0.00 O ATOM 1138 CB GLN A 72 3.440 -7.966 -12.532 1.00 0.00 C ATOM 1139 CG GLN A 72 3.384 -8.486 -11.103 1.00 0.00 C ATOM 1140 CD GLN A 72 3.498 -9.995 -11.027 1.00 0.00 C ATOM 1141 OE1 GLN A 72 2.849 -10.717 -11.785 1.00 0.00 O ATOM 1142 NE2 GLN A 72 4.326 -10.480 -10.108 1.00 0.00 N ATOM 0 H GLN A 72 5.661 -6.892 -12.458 1.00 0.00 H new ATOM 0 HA GLN A 72 4.821 -9.532 -13.044 1.00 0.00 H new ATOM 0 HB2 GLN A 72 3.482 -6.877 -12.512 1.00 0.00 H new ATOM 0 HB3 GLN A 72 2.519 -8.240 -13.046 1.00 0.00 H new ATOM 0 HG2 GLN A 72 4.190 -8.035 -10.524 1.00 0.00 H new ATOM 0 HG3 GLN A 72 2.447 -8.172 -10.643 1.00 0.00 H new ATOM 0 HE21 GLN A 72 4.844 -9.844 -9.501 1.00 0.00 H new ATOM 0 HE22 GLN A 72 4.444 -11.488 -10.009 1.00 0.00 H new