USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=11 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 25 LYS NZ :NH3+ 145:sc= 0.0853 (180deg=-1.32!) USER MOD Set 1.2: A 46 CYS SG : rot 99:sc= -1.35! USER MOD Single : A 16 ASN : amide:sc= -1.12 K(o=-1.1,f=-1.8) USER MOD Single : A 18 TYR OH : rot -104:sc= 1.01 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.113 K(o=-0.11,f=-1.2) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot -74:sc= 1.09 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -141:sc= 0.0816 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -127:sc= -1.04 (180deg=-2.49) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 MET CE :methyl -168:sc= -0.0165 (180deg=-0.315) USER MOD Single : A 72 GLN : amide:sc= -0.27 X(o=-0.27,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 202 N ASN A 16 -1.665 1.579 -6.150 1.00 0.00 N ATOM 203 CA ASN A 16 -0.519 2.267 -5.566 1.00 0.00 C ATOM 204 C ASN A 16 -0.329 1.865 -4.107 1.00 0.00 C ATOM 205 O ASN A 16 -1.064 1.029 -3.582 1.00 0.00 O ATOM 206 CB ASN A 16 -0.701 3.783 -5.670 1.00 0.00 C ATOM 207 CG ASN A 16 0.619 4.528 -5.637 1.00 0.00 C ATOM 208 OD1 ASN A 16 0.957 5.172 -4.645 1.00 0.00 O ATOM 209 ND2 ASN A 16 1.374 4.441 -6.728 1.00 0.00 N ATOM 0 HA ASN A 16 0.371 1.976 -6.123 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.226 4.020 -6.595 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.330 4.128 -4.849 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.274 4.920 -6.765 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.053 3.895 -7.528 1.00 0.00 H new ATOM 216 N ALA A 17 0.662 2.466 -3.457 1.00 0.00 N ATOM 217 CA ALA A 17 0.947 2.174 -2.059 1.00 0.00 C ATOM 218 C ALA A 17 -0.339 1.956 -1.269 1.00 0.00 C ATOM 219 O ALA A 17 -0.452 1.005 -0.495 1.00 0.00 O ATOM 220 CB ALA A 17 1.763 3.298 -1.439 1.00 0.00 C ATOM 0 H ALA A 17 1.281 3.159 -3.878 1.00 0.00 H new ATOM 0 HA ALA A 17 1.528 1.253 -2.019 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.968 3.065 -0.394 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.704 3.405 -1.978 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.202 4.231 -1.500 1.00 0.00 H new ATOM 226 N TYR A 18 -1.308 2.843 -1.470 1.00 0.00 N ATOM 227 CA TYR A 18 -2.587 2.749 -0.775 1.00 0.00 C ATOM 228 C TYR A 18 -3.269 1.415 -1.067 1.00 0.00 C ATOM 229 O TYR A 18 -3.671 0.698 -0.151 1.00 0.00 O ATOM 230 CB TYR A 18 -3.502 3.903 -1.189 1.00 0.00 C ATOM 231 CG TYR A 18 -4.746 4.023 -0.339 1.00 0.00 C ATOM 232 CD1 TYR A 18 -4.663 4.345 1.010 1.00 0.00 C ATOM 233 CD2 TYR A 18 -6.008 3.814 -0.885 1.00 0.00 C ATOM 234 CE1 TYR A 18 -5.797 4.455 1.790 1.00 0.00 C ATOM 235 CE2 TYR A 18 -7.147 3.923 -0.114 1.00 0.00 C ATOM 236 CZ TYR A 18 -7.038 4.243 1.224 1.00 0.00 C ATOM 237 OH TYR A 18 -8.170 4.353 1.997 1.00 0.00 O ATOM 0 H TYR A 18 -1.232 3.635 -2.108 1.00 0.00 H new ATOM 0 HA TYR A 18 -2.395 2.812 0.296 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.943 4.837 -1.134 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.795 3.768 -2.230 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.694 4.512 1.457 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.098 3.562 -1.931 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.713 4.706 2.837 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -8.119 3.759 -0.555 1.00 0.00 H new ATOM 0 HH TYR A 18 -8.512 3.459 2.206 1.00 0.00 H new ATOM 247 N TYR A 19 -3.394 1.090 -2.349 1.00 0.00 N ATOM 248 CA TYR A 19 -4.028 -0.155 -2.762 1.00 0.00 C ATOM 249 C TYR A 19 -3.381 -1.352 -2.071 1.00 0.00 C ATOM 250 O TYR A 19 -4.069 -2.255 -1.595 1.00 0.00 O ATOM 251 CB TYR A 19 -3.936 -0.319 -4.280 1.00 0.00 C ATOM 252 CG TYR A 19 -4.599 -1.577 -4.795 1.00 0.00 C ATOM 253 CD1 TYR A 19 -3.952 -2.804 -4.727 1.00 0.00 C ATOM 254 CD2 TYR A 19 -5.873 -1.538 -5.350 1.00 0.00 C ATOM 255 CE1 TYR A 19 -4.553 -3.956 -5.197 1.00 0.00 C ATOM 256 CE2 TYR A 19 -6.482 -2.684 -5.821 1.00 0.00 C ATOM 257 CZ TYR A 19 -5.819 -3.891 -5.742 1.00 0.00 C ATOM 258 OH TYR A 19 -6.422 -5.036 -6.211 1.00 0.00 O ATOM 0 H TYR A 19 -3.065 1.672 -3.119 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.077 -0.113 -2.470 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.395 0.546 -4.759 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.886 -0.326 -4.573 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.962 -2.859 -4.299 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.395 -0.595 -5.414 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.035 -4.902 -5.138 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.472 -2.636 -6.249 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.311 -4.818 -6.562 1.00 0.00 H new ATOM 268 N PHE A 20 -2.053 -1.351 -2.020 1.00 0.00 N ATOM 269 CA PHE A 20 -1.311 -2.435 -1.388 1.00 0.00 C ATOM 270 C PHE A 20 -1.599 -2.490 0.110 1.00 0.00 C ATOM 271 O PHE A 20 -1.607 -3.563 0.713 1.00 0.00 O ATOM 272 CB PHE A 20 0.190 -2.262 -1.625 1.00 0.00 C ATOM 273 CG PHE A 20 0.681 -2.933 -2.876 1.00 0.00 C ATOM 274 CD1 PHE A 20 0.249 -2.507 -4.122 1.00 0.00 C ATOM 275 CD2 PHE A 20 1.575 -3.989 -2.805 1.00 0.00 C ATOM 276 CE1 PHE A 20 0.700 -3.124 -5.273 1.00 0.00 C ATOM 277 CE2 PHE A 20 2.029 -4.609 -3.953 1.00 0.00 C ATOM 278 CZ PHE A 20 1.591 -4.175 -5.190 1.00 0.00 C ATOM 0 H PHE A 20 -1.469 -0.611 -2.409 1.00 0.00 H new ATOM 0 HA PHE A 20 -1.636 -3.374 -1.837 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.421 -1.198 -1.678 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.733 -2.664 -0.770 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.447 -1.684 -4.194 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.921 -4.331 -1.841 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.355 -2.784 -6.238 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.725 -5.432 -3.884 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.945 -4.657 -6.089 1.00 0.00 H new ATOM 288 N PHE A 21 -1.834 -1.325 0.703 1.00 0.00 N ATOM 289 CA PHE A 21 -2.119 -1.238 2.131 1.00 0.00 C ATOM 290 C PHE A 21 -3.504 -1.797 2.443 1.00 0.00 C ATOM 291 O PHE A 21 -3.690 -2.510 3.430 1.00 0.00 O ATOM 292 CB PHE A 21 -2.025 0.214 2.605 1.00 0.00 C ATOM 293 CG PHE A 21 -2.500 0.417 4.015 1.00 0.00 C ATOM 294 CD1 PHE A 21 -1.764 -0.064 5.084 1.00 0.00 C ATOM 295 CD2 PHE A 21 -3.685 1.089 4.270 1.00 0.00 C ATOM 296 CE1 PHE A 21 -2.198 0.121 6.384 1.00 0.00 C ATOM 297 CE2 PHE A 21 -4.125 1.277 5.566 1.00 0.00 C ATOM 298 CZ PHE A 21 -3.381 0.791 6.625 1.00 0.00 C ATOM 0 H PHE A 21 -1.833 -0.428 0.218 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.376 -1.834 2.661 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.990 0.547 2.528 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.613 0.844 1.938 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.839 -0.590 4.901 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.271 1.470 3.447 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.613 -0.258 7.209 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.050 1.803 5.752 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.724 0.935 7.639 1.00 0.00 H new ATOM 308 N VAL A 22 -4.474 -1.468 1.596 1.00 0.00 N ATOM 309 CA VAL A 22 -5.842 -1.938 1.780 1.00 0.00 C ATOM 310 C VAL A 22 -5.965 -3.418 1.439 1.00 0.00 C ATOM 311 O VAL A 22 -6.708 -4.154 2.090 1.00 0.00 O ATOM 312 CB VAL A 22 -6.832 -1.138 0.911 1.00 0.00 C ATOM 313 CG1 VAL A 22 -8.253 -1.632 1.128 1.00 0.00 C ATOM 314 CG2 VAL A 22 -6.723 0.350 1.212 1.00 0.00 C ATOM 0 H VAL A 22 -4.338 -0.878 0.775 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.089 -1.789 2.831 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.576 -1.293 -0.137 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.938 -1.055 0.506 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -8.317 -2.686 0.857 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.525 -1.510 2.176 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.429 0.900 0.590 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.952 0.526 2.263 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.710 0.691 0.999 1.00 0.00 H new ATOM 324 N GLN A 23 -5.233 -3.848 0.417 1.00 0.00 N ATOM 325 CA GLN A 23 -5.261 -5.242 -0.009 1.00 0.00 C ATOM 326 C GLN A 23 -4.786 -6.163 1.109 1.00 0.00 C ATOM 327 O GLN A 23 -5.369 -7.220 1.345 1.00 0.00 O ATOM 328 CB GLN A 23 -4.389 -5.435 -1.251 1.00 0.00 C ATOM 329 CG GLN A 23 -4.683 -6.721 -2.007 1.00 0.00 C ATOM 330 CD GLN A 23 -3.656 -7.014 -3.083 1.00 0.00 C ATOM 331 OE1 GLN A 23 -2.947 -6.117 -3.541 1.00 0.00 O ATOM 332 NE2 GLN A 23 -3.570 -8.274 -3.493 1.00 0.00 N ATOM 0 H GLN A 23 -4.613 -3.251 -0.131 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.291 -5.500 -0.253 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.534 -4.588 -1.922 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.341 -5.430 -0.953 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.713 -7.553 -1.303 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.671 -6.652 -2.462 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.177 -8.985 -3.086 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -2.897 -8.531 -4.215 1.00 0.00 H new ATOM 341 N GLU A 24 -3.723 -5.754 1.794 1.00 0.00 N ATOM 342 CA GLU A 24 -3.168 -6.544 2.887 1.00 0.00 C ATOM 343 C GLU A 24 -3.999 -6.377 4.155 1.00 0.00 C ATOM 344 O GLU A 24 -3.687 -6.954 5.197 1.00 0.00 O ATOM 345 CB GLU A 24 -1.717 -6.137 3.156 1.00 0.00 C ATOM 346 CG GLU A 24 -0.717 -6.796 2.221 1.00 0.00 C ATOM 347 CD GLU A 24 -0.779 -8.310 2.275 1.00 0.00 C ATOM 348 OE1 GLU A 24 -0.675 -8.869 3.387 1.00 0.00 O ATOM 349 OE2 GLU A 24 -0.931 -8.936 1.206 1.00 0.00 O ATOM 0 H GLU A 24 -3.229 -4.880 1.612 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.194 -7.593 2.592 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.629 -5.054 3.064 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.462 -6.391 4.185 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.906 -6.464 1.200 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.289 -6.468 2.481 1.00 0.00 H new ATOM 356 N LYS A 25 -5.058 -5.581 4.061 1.00 0.00 N ATOM 357 CA LYS A 25 -5.936 -5.335 5.199 1.00 0.00 C ATOM 358 C LYS A 25 -7.297 -5.991 4.988 1.00 0.00 C ATOM 359 O LYS A 25 -8.026 -6.250 5.945 1.00 0.00 O ATOM 360 CB LYS A 25 -6.112 -3.831 5.419 1.00 0.00 C ATOM 361 CG LYS A 25 -4.856 -3.138 5.918 1.00 0.00 C ATOM 362 CD LYS A 25 -4.737 -3.221 7.431 1.00 0.00 C ATOM 363 CE LYS A 25 -5.458 -2.068 8.110 1.00 0.00 C ATOM 364 NZ LYS A 25 -6.901 -2.367 8.328 1.00 0.00 N ATOM 0 H LYS A 25 -5.330 -5.094 3.207 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.474 -5.773 6.083 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.424 -3.369 4.482 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.916 -3.669 6.137 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.980 -3.595 5.458 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.869 -2.093 5.610 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.153 -4.167 7.778 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.685 -3.212 7.715 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.982 -1.856 9.068 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.361 -1.170 7.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.214 -1.936 9.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.459 -1.978 7.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.039 -3.397 8.374 1.00 0.00 H new ATOM 378 N ILE A 26 -7.631 -6.259 3.729 1.00 0.00 N ATOM 379 CA ILE A 26 -8.903 -6.887 3.395 1.00 0.00 C ATOM 380 C ILE A 26 -9.247 -7.994 4.385 1.00 0.00 C ATOM 381 O ILE A 26 -10.283 -7.967 5.050 1.00 0.00 O ATOM 382 CB ILE A 26 -8.883 -7.473 1.971 1.00 0.00 C ATOM 383 CG1 ILE A 26 -9.378 -6.437 0.961 1.00 0.00 C ATOM 384 CG2 ILE A 26 -9.735 -8.732 1.906 1.00 0.00 C ATOM 385 CD1 ILE A 26 -9.084 -6.805 -0.476 1.00 0.00 C ATOM 0 H ILE A 26 -7.039 -6.051 2.925 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.664 -6.108 3.448 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.856 -7.737 1.717 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.454 -6.309 1.082 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.916 -5.475 1.183 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.712 -9.135 0.894 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.342 -9.474 2.601 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.763 -8.490 2.177 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.463 -6.025 -1.136 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -8.007 -6.905 -0.613 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.569 -7.751 -0.716 1.00 0.00 H new ATOM 397 N PRO A 27 -8.357 -8.992 4.489 1.00 0.00 N ATOM 398 CA PRO A 27 -8.543 -10.128 5.397 1.00 0.00 C ATOM 399 C PRO A 27 -8.409 -9.725 6.862 1.00 0.00 C ATOM 400 O PRO A 27 -8.961 -10.379 7.746 1.00 0.00 O ATOM 401 CB PRO A 27 -7.417 -11.087 5.001 1.00 0.00 C ATOM 402 CG PRO A 27 -6.368 -10.214 4.405 1.00 0.00 C ATOM 403 CD PRO A 27 -7.101 -9.090 3.726 1.00 0.00 C ATOM 0 HA PRO A 27 -9.540 -10.561 5.310 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.036 -11.629 5.867 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -7.765 -11.832 4.286 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.695 -9.833 5.173 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.757 -10.768 3.692 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.534 -8.160 3.764 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.286 -9.308 2.674 1.00 0.00 H new ATOM 411 N GLU A 28 -7.673 -8.647 7.110 1.00 0.00 N ATOM 412 CA GLU A 28 -7.467 -8.159 8.469 1.00 0.00 C ATOM 413 C GLU A 28 -8.759 -7.586 9.042 1.00 0.00 C ATOM 414 O GLU A 28 -9.086 -7.806 10.209 1.00 0.00 O ATOM 415 CB GLU A 28 -6.369 -7.094 8.491 1.00 0.00 C ATOM 416 CG GLU A 28 -5.903 -6.729 9.890 1.00 0.00 C ATOM 417 CD GLU A 28 -4.740 -5.756 9.883 1.00 0.00 C ATOM 418 OE1 GLU A 28 -3.854 -5.896 9.014 1.00 0.00 O ATOM 419 OE2 GLU A 28 -4.715 -4.855 10.748 1.00 0.00 O ATOM 0 H GLU A 28 -7.209 -8.095 6.388 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.158 -9.001 9.088 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.516 -7.452 7.915 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.735 -6.196 7.993 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -6.734 -6.292 10.443 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -5.610 -7.636 10.419 1.00 0.00 H new ATOM 426 N LEU A 29 -9.491 -6.848 8.214 1.00 0.00 N ATOM 427 CA LEU A 29 -10.749 -6.242 8.638 1.00 0.00 C ATOM 428 C LEU A 29 -11.848 -7.292 8.755 1.00 0.00 C ATOM 429 O LEU A 29 -12.661 -7.254 9.677 1.00 0.00 O ATOM 430 CB LEU A 29 -11.170 -5.153 7.649 1.00 0.00 C ATOM 431 CG LEU A 29 -10.220 -3.963 7.514 1.00 0.00 C ATOM 432 CD1 LEU A 29 -10.465 -3.229 6.206 1.00 0.00 C ATOM 433 CD2 LEU A 29 -10.379 -3.018 8.696 1.00 0.00 C ATOM 0 H LEU A 29 -9.235 -6.655 7.246 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.596 -5.794 9.620 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -11.290 -5.610 6.666 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.149 -4.778 7.948 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.197 -4.338 7.509 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -9.779 -2.385 6.128 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.300 -3.909 5.371 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -11.492 -2.865 6.180 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.695 -2.177 8.584 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.404 -2.650 8.732 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -10.151 -3.550 9.620 1.00 0.00 H new ATOM 445 N ARG A 30 -11.865 -8.230 7.813 1.00 0.00 N ATOM 446 CA ARG A 30 -12.864 -9.293 7.812 1.00 0.00 C ATOM 447 C ARG A 30 -12.921 -9.988 9.170 1.00 0.00 C ATOM 448 O ARG A 30 -14.001 -10.286 9.680 1.00 0.00 O ATOM 449 CB ARG A 30 -12.550 -10.315 6.717 1.00 0.00 C ATOM 450 CG ARG A 30 -12.979 -9.870 5.328 1.00 0.00 C ATOM 451 CD ARG A 30 -12.459 -10.814 4.256 1.00 0.00 C ATOM 452 NE ARG A 30 -13.011 -12.159 4.397 1.00 0.00 N ATOM 453 CZ ARG A 30 -12.521 -13.224 3.771 1.00 0.00 C ATOM 454 NH1 ARG A 30 -11.474 -13.100 2.968 1.00 0.00 N ATOM 455 NH2 ARG A 30 -13.077 -14.414 3.950 1.00 0.00 N ATOM 0 H ARG A 30 -11.199 -8.276 7.042 1.00 0.00 H new ATOM 0 HA ARG A 30 -13.837 -8.843 7.613 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.478 -10.511 6.712 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.045 -11.256 6.957 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.067 -9.826 5.279 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.610 -8.862 5.137 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.712 -10.420 3.272 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.371 -10.861 4.311 1.00 0.00 H new ATOM 0 HE ARG A 30 -13.817 -12.288 5.009 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.043 -12.186 2.830 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.099 -13.919 2.488 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -13.882 -14.513 4.569 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.700 -15.231 3.469 1.00 0.00 H new ATOM 469 N ARG A 31 -11.752 -10.243 9.748 1.00 0.00 N ATOM 470 CA ARG A 31 -11.669 -10.904 11.045 1.00 0.00 C ATOM 471 C ARG A 31 -12.299 -10.043 12.135 1.00 0.00 C ATOM 472 O ARG A 31 -12.969 -10.553 13.033 1.00 0.00 O ATOM 473 CB ARG A 31 -10.210 -11.203 11.396 1.00 0.00 C ATOM 474 CG ARG A 31 -9.698 -12.510 10.812 1.00 0.00 C ATOM 475 CD ARG A 31 -8.446 -12.989 11.530 1.00 0.00 C ATOM 476 NE ARG A 31 -7.593 -13.797 10.663 1.00 0.00 N ATOM 477 CZ ARG A 31 -6.304 -14.013 10.895 1.00 0.00 C ATOM 478 NH1 ARG A 31 -5.721 -13.482 11.963 1.00 0.00 N ATOM 479 NH2 ARG A 31 -5.593 -14.759 10.060 1.00 0.00 N ATOM 0 H ARG A 31 -10.849 -10.002 9.339 1.00 0.00 H new ATOM 0 HA ARG A 31 -12.221 -11.842 10.983 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.584 -10.385 11.038 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.105 -11.234 12.481 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.475 -13.271 10.885 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.482 -12.376 9.752 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.884 -12.128 11.891 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.731 -13.574 12.405 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.011 -14.219 9.833 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.264 -12.907 12.607 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.730 -13.649 12.139 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.037 -15.168 9.238 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.603 -14.924 10.240 1.00 0.00 H new ATOM 493 N ARG A 32 -12.079 -8.735 12.050 1.00 0.00 N ATOM 494 CA ARG A 32 -12.624 -7.803 13.030 1.00 0.00 C ATOM 495 C ARG A 32 -14.147 -7.894 13.078 1.00 0.00 C ATOM 496 O ARG A 32 -14.746 -7.868 14.152 1.00 0.00 O ATOM 497 CB ARG A 32 -12.198 -6.372 12.698 1.00 0.00 C ATOM 498 CG ARG A 32 -10.738 -6.084 13.008 1.00 0.00 C ATOM 499 CD ARG A 32 -10.524 -4.624 13.375 1.00 0.00 C ATOM 500 NE ARG A 32 -10.957 -3.723 12.309 1.00 0.00 N ATOM 501 CZ ARG A 32 -11.096 -2.412 12.466 1.00 0.00 C ATOM 502 NH1 ARG A 32 -10.838 -1.850 13.640 1.00 0.00 N ATOM 503 NH2 ARG A 32 -11.494 -1.658 11.449 1.00 0.00 N ATOM 0 H ARG A 32 -11.527 -8.297 11.313 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.230 -8.073 14.009 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.380 -6.184 11.640 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.824 -5.677 13.258 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.407 -6.719 13.830 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.125 -6.337 12.143 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.073 -4.395 14.288 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.468 -4.454 13.587 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.164 -4.123 11.394 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.532 -2.425 14.425 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -10.946 -0.843 13.758 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.694 -2.086 10.545 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.600 -0.651 11.572 1.00 0.00 H new ATOM 517 N GLY A 33 -14.765 -8.000 11.907 1.00 0.00 N ATOM 518 CA GLY A 33 -16.212 -8.091 11.837 1.00 0.00 C ATOM 519 C GLY A 33 -16.821 -7.011 10.965 1.00 0.00 C ATOM 520 O GLY A 33 -17.955 -6.588 11.189 1.00 0.00 O ATOM 0 H GLY A 33 -14.290 -8.025 11.005 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.493 -9.069 11.447 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.626 -8.018 12.843 1.00 0.00 H new ATOM 524 N LEU A 34 -16.065 -6.562 9.969 1.00 0.00 N ATOM 525 CA LEU A 34 -16.536 -5.522 9.061 1.00 0.00 C ATOM 526 C LEU A 34 -16.828 -6.098 7.678 1.00 0.00 C ATOM 527 O LEU A 34 -16.140 -6.996 7.195 1.00 0.00 O ATOM 528 CB LEU A 34 -15.497 -4.404 8.951 1.00 0.00 C ATOM 529 CG LEU A 34 -15.291 -3.554 10.205 1.00 0.00 C ATOM 530 CD1 LEU A 34 -14.036 -2.704 10.074 1.00 0.00 C ATOM 531 CD2 LEU A 34 -16.508 -2.676 10.460 1.00 0.00 C ATOM 0 H LEU A 34 -15.124 -6.902 9.770 1.00 0.00 H new ATOM 0 HA LEU A 34 -17.461 -5.112 9.467 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -14.541 -4.850 8.677 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -15.787 -3.745 8.133 1.00 0.00 H new ATOM 0 HG LEU A 34 -15.165 -4.222 11.057 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -13.906 -2.106 10.976 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.170 -3.352 9.940 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.132 -2.044 9.212 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -16.344 -2.078 11.356 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -16.665 -2.016 9.607 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -17.387 -3.305 10.599 1.00 0.00 H new ATOM 543 N PRO A 35 -17.874 -5.567 7.026 1.00 0.00 N ATOM 544 CA PRO A 35 -18.279 -6.011 5.690 1.00 0.00 C ATOM 545 C PRO A 35 -17.276 -5.605 4.615 1.00 0.00 C ATOM 546 O PRO A 35 -17.413 -4.555 3.988 1.00 0.00 O ATOM 547 CB PRO A 35 -19.616 -5.298 5.470 1.00 0.00 C ATOM 548 CG PRO A 35 -19.550 -4.092 6.341 1.00 0.00 C ATOM 549 CD PRO A 35 -18.738 -4.494 7.542 1.00 0.00 C ATOM 0 HA PRO A 35 -18.343 -7.097 5.623 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -19.751 -5.024 4.424 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -20.455 -5.938 5.743 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -19.085 -3.257 5.817 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -20.548 -3.768 6.635 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -18.154 -3.659 7.930 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -19.372 -4.845 8.356 1.00 0.00 H new ATOM 557 N VAL A 36 -16.269 -6.447 4.405 1.00 0.00 N ATOM 558 CA VAL A 36 -15.243 -6.176 3.404 1.00 0.00 C ATOM 559 C VAL A 36 -15.067 -7.363 2.463 1.00 0.00 C ATOM 560 O VAL A 36 -14.614 -8.431 2.873 1.00 0.00 O ATOM 561 CB VAL A 36 -13.889 -5.850 4.061 1.00 0.00 C ATOM 562 CG1 VAL A 36 -13.802 -4.370 4.401 1.00 0.00 C ATOM 563 CG2 VAL A 36 -13.681 -6.704 5.303 1.00 0.00 C ATOM 0 H VAL A 36 -16.142 -7.322 4.914 1.00 0.00 H new ATOM 0 HA VAL A 36 -15.578 -5.310 2.833 1.00 0.00 H new ATOM 0 HB VAL A 36 -13.095 -6.082 3.351 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -12.838 -4.159 4.864 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -13.903 -3.781 3.490 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -14.602 -4.108 5.093 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -12.719 -6.461 5.755 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.479 -6.506 6.019 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -13.696 -7.758 5.026 1.00 0.00 H new ATOM 573 N ALA A 37 -15.427 -7.168 1.198 1.00 0.00 N ATOM 574 CA ALA A 37 -15.306 -8.221 0.198 1.00 0.00 C ATOM 575 C ALA A 37 -14.104 -7.982 -0.707 1.00 0.00 C ATOM 576 O ALA A 37 -13.416 -8.923 -1.104 1.00 0.00 O ATOM 577 CB ALA A 37 -16.581 -8.313 -0.627 1.00 0.00 C ATOM 0 H ALA A 37 -15.805 -6.290 0.842 1.00 0.00 H new ATOM 0 HA ALA A 37 -15.153 -9.167 0.718 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -16.477 -9.103 -1.370 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.423 -8.539 0.028 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -16.758 -7.363 -1.130 1.00 0.00 H new ATOM 583 N ARG A 38 -13.855 -6.718 -1.033 1.00 0.00 N ATOM 584 CA ARG A 38 -12.735 -6.356 -1.894 1.00 0.00 C ATOM 585 C ARG A 38 -12.046 -5.092 -1.388 1.00 0.00 C ATOM 586 O ARG A 38 -12.396 -4.561 -0.333 1.00 0.00 O ATOM 587 CB ARG A 38 -13.217 -6.147 -3.331 1.00 0.00 C ATOM 588 CG ARG A 38 -14.106 -4.926 -3.503 1.00 0.00 C ATOM 589 CD ARG A 38 -14.065 -4.405 -4.931 1.00 0.00 C ATOM 590 NE ARG A 38 -15.305 -3.727 -5.302 1.00 0.00 N ATOM 591 CZ ARG A 38 -16.473 -4.349 -5.428 1.00 0.00 C ATOM 592 NH1 ARG A 38 -16.559 -5.654 -5.212 1.00 0.00 N ATOM 593 NH2 ARG A 38 -17.557 -3.664 -5.768 1.00 0.00 N ATOM 0 H ARG A 38 -14.414 -5.927 -0.714 1.00 0.00 H new ATOM 0 HA ARG A 38 -12.015 -7.174 -1.874 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.351 -6.050 -3.986 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -13.764 -7.033 -3.654 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -15.132 -5.181 -3.237 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -13.785 -4.141 -2.819 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -13.228 -3.716 -5.042 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -13.887 -5.235 -5.615 1.00 0.00 H new ATOM 0 HE ARG A 38 -15.273 -2.722 -5.474 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -15.728 -6.183 -4.948 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -17.456 -6.129 -5.309 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -17.495 -2.659 -5.933 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -18.453 -4.142 -5.865 1.00 0.00 H new ATOM 607 N VAL A 39 -11.064 -4.616 -2.146 1.00 0.00 N ATOM 608 CA VAL A 39 -10.325 -3.415 -1.775 1.00 0.00 C ATOM 609 C VAL A 39 -11.260 -2.219 -1.628 1.00 0.00 C ATOM 610 O VAL A 39 -11.249 -1.533 -0.606 1.00 0.00 O ATOM 611 CB VAL A 39 -9.241 -3.079 -2.816 1.00 0.00 C ATOM 612 CG1 VAL A 39 -8.675 -1.689 -2.568 1.00 0.00 C ATOM 613 CG2 VAL A 39 -8.137 -4.125 -2.790 1.00 0.00 C ATOM 0 H VAL A 39 -10.761 -5.044 -3.021 1.00 0.00 H new ATOM 0 HA VAL A 39 -9.847 -3.620 -0.817 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.697 -3.088 -3.806 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.911 -1.469 -3.313 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -9.475 -0.952 -2.640 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.233 -1.648 -1.572 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.379 -3.873 -3.532 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.682 -4.149 -1.800 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.558 -5.104 -3.020 1.00 0.00 H new ATOM 623 N ALA A 40 -12.067 -1.976 -2.654 1.00 0.00 N ATOM 624 CA ALA A 40 -13.010 -0.864 -2.639 1.00 0.00 C ATOM 625 C ALA A 40 -13.797 -0.831 -1.333 1.00 0.00 C ATOM 626 O ALA A 40 -14.164 0.238 -0.844 1.00 0.00 O ATOM 627 CB ALA A 40 -13.957 -0.958 -3.825 1.00 0.00 C ATOM 0 H ALA A 40 -12.087 -2.534 -3.507 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.442 0.063 -2.715 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -14.655 -0.121 -3.800 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -13.384 -0.925 -4.752 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -14.512 -1.895 -3.774 1.00 0.00 H new ATOM 633 N ASP A 41 -14.055 -2.008 -0.773 1.00 0.00 N ATOM 634 CA ASP A 41 -14.799 -2.113 0.476 1.00 0.00 C ATOM 635 C ASP A 41 -13.922 -1.734 1.666 1.00 0.00 C ATOM 636 O ASP A 41 -14.363 -1.038 2.578 1.00 0.00 O ATOM 637 CB ASP A 41 -15.337 -3.534 0.657 1.00 0.00 C ATOM 638 CG ASP A 41 -16.530 -3.818 -0.234 1.00 0.00 C ATOM 639 OD1 ASP A 41 -16.321 -4.277 -1.377 1.00 0.00 O ATOM 640 OD2 ASP A 41 -17.673 -3.582 0.210 1.00 0.00 O ATOM 0 H ASP A 41 -13.760 -2.902 -1.165 1.00 0.00 H new ATOM 0 HA ASP A 41 -15.637 -1.418 0.429 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -14.545 -4.250 0.438 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -15.622 -3.682 1.699 1.00 0.00 H new ATOM 645 N ALA A 42 -12.676 -2.199 1.646 1.00 0.00 N ATOM 646 CA ALA A 42 -11.736 -1.907 2.722 1.00 0.00 C ATOM 647 C ALA A 42 -11.005 -0.593 2.471 1.00 0.00 C ATOM 648 O ALA A 42 -10.063 -0.250 3.186 1.00 0.00 O ATOM 649 CB ALA A 42 -10.740 -3.047 2.875 1.00 0.00 C ATOM 0 H ALA A 42 -12.295 -2.778 0.898 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.301 -1.806 3.648 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -10.044 -2.816 3.682 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.274 -3.968 3.109 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.187 -3.175 1.944 1.00 0.00 H new ATOM 655 N ILE A 43 -11.443 0.137 1.451 1.00 0.00 N ATOM 656 CA ILE A 43 -10.830 1.414 1.107 1.00 0.00 C ATOM 657 C ILE A 43 -11.049 2.444 2.209 1.00 0.00 C ATOM 658 O ILE A 43 -10.105 2.989 2.781 1.00 0.00 O ATOM 659 CB ILE A 43 -11.389 1.968 -0.217 1.00 0.00 C ATOM 660 CG1 ILE A 43 -10.538 1.489 -1.395 1.00 0.00 C ATOM 661 CG2 ILE A 43 -11.438 3.488 -0.176 1.00 0.00 C ATOM 662 CD1 ILE A 43 -10.966 2.069 -2.725 1.00 0.00 C ATOM 0 H ILE A 43 -12.220 -0.134 0.848 1.00 0.00 H new ATOM 0 HA ILE A 43 -9.762 1.230 0.992 1.00 0.00 H new ATOM 0 HB ILE A 43 -12.404 1.594 -0.351 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.496 1.753 -1.211 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -10.587 0.401 -1.449 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -11.835 3.865 -1.119 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -12.081 3.809 0.643 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -10.433 3.880 -0.023 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.319 1.686 -3.514 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -11.998 1.784 -2.931 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -10.890 3.156 -2.689 1.00 0.00 H new ATOM 674 N PRO A 44 -12.325 2.719 2.517 1.00 0.00 N ATOM 675 CA PRO A 44 -12.700 3.683 3.555 1.00 0.00 C ATOM 676 C PRO A 44 -12.366 3.185 4.957 1.00 0.00 C ATOM 677 O PRO A 44 -11.816 3.924 5.774 1.00 0.00 O ATOM 678 CB PRO A 44 -14.215 3.820 3.383 1.00 0.00 C ATOM 679 CG PRO A 44 -14.642 2.538 2.757 1.00 0.00 C ATOM 680 CD PRO A 44 -13.502 2.108 1.876 1.00 0.00 C ATOM 0 HA PRO A 44 -12.159 4.624 3.451 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -14.710 3.977 4.342 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -14.466 4.672 2.751 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.854 1.785 3.516 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.555 2.672 2.177 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -13.417 1.022 1.831 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.630 2.460 0.853 1.00 0.00 H new ATOM 688 N TYR A 45 -12.701 1.929 5.229 1.00 0.00 N ATOM 689 CA TYR A 45 -12.438 1.333 6.533 1.00 0.00 C ATOM 690 C TYR A 45 -10.956 1.417 6.882 1.00 0.00 C ATOM 691 O TYR A 45 -10.561 1.191 8.027 1.00 0.00 O ATOM 692 CB TYR A 45 -12.896 -0.126 6.553 1.00 0.00 C ATOM 693 CG TYR A 45 -14.362 -0.304 6.228 1.00 0.00 C ATOM 694 CD1 TYR A 45 -15.339 0.394 6.928 1.00 0.00 C ATOM 695 CD2 TYR A 45 -14.771 -1.172 5.222 1.00 0.00 C ATOM 696 CE1 TYR A 45 -16.679 0.233 6.636 1.00 0.00 C ATOM 697 CE2 TYR A 45 -16.109 -1.338 4.923 1.00 0.00 C ATOM 698 CZ TYR A 45 -17.060 -0.634 5.632 1.00 0.00 C ATOM 699 OH TYR A 45 -18.394 -0.796 5.337 1.00 0.00 O ATOM 0 H TYR A 45 -13.155 1.304 4.564 1.00 0.00 H new ATOM 0 HA TYR A 45 -13.001 1.894 7.279 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -12.302 -0.695 5.837 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -12.697 -0.547 7.538 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -15.045 1.074 7.714 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -14.030 -1.726 4.665 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -17.425 0.783 7.190 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -16.409 -2.016 4.138 1.00 0.00 H new ATOM 0 HH TYR A 45 -18.491 -1.440 4.605 1.00 0.00 H new ATOM 709 N CYS A 46 -10.138 1.744 5.887 1.00 0.00 N ATOM 710 CA CYS A 46 -8.697 1.858 6.087 1.00 0.00 C ATOM 711 C CYS A 46 -8.248 3.312 5.983 1.00 0.00 C ATOM 712 O CYS A 46 -7.280 3.720 6.624 1.00 0.00 O ATOM 713 CB CYS A 46 -7.950 1.007 5.059 1.00 0.00 C ATOM 714 SG CYS A 46 -7.947 -0.763 5.430 1.00 0.00 S ATOM 0 H CYS A 46 -10.448 1.935 4.934 1.00 0.00 H new ATOM 0 HA CYS A 46 -8.464 1.495 7.088 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -8.401 1.161 4.079 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -6.919 1.356 4.994 1.00 0.00 H new ATOM 0 HG CYS A 46 -8.863 -1.356 4.723 1.00 0.00 H new ATOM 720 N SER A 47 -8.956 4.089 5.170 1.00 0.00 N ATOM 721 CA SER A 47 -8.627 5.496 4.977 1.00 0.00 C ATOM 722 C SER A 47 -8.120 6.118 6.275 1.00 0.00 C ATOM 723 O SER A 47 -7.291 7.028 6.259 1.00 0.00 O ATOM 724 CB SER A 47 -9.850 6.264 4.474 1.00 0.00 C ATOM 725 OG SER A 47 -10.777 6.491 5.522 1.00 0.00 O ATOM 0 H SER A 47 -9.762 3.767 4.634 1.00 0.00 H new ATOM 0 HA SER A 47 -7.836 5.559 4.230 1.00 0.00 H new ATOM 0 HB2 SER A 47 -9.535 7.218 4.050 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.332 5.703 3.673 1.00 0.00 H new ATOM 0 HG SER A 47 -11.242 5.655 5.735 1.00 0.00 H new ATOM 731 N SER A 48 -8.626 5.619 7.399 1.00 0.00 N ATOM 732 CA SER A 48 -8.229 6.127 8.707 1.00 0.00 C ATOM 733 C SER A 48 -6.858 5.590 9.105 1.00 0.00 C ATOM 734 O SER A 48 -5.959 6.353 9.460 1.00 0.00 O ATOM 735 CB SER A 48 -9.267 5.743 9.764 1.00 0.00 C ATOM 736 OG SER A 48 -10.340 6.667 9.785 1.00 0.00 O ATOM 0 H SER A 48 -9.311 4.864 7.430 1.00 0.00 H new ATOM 0 HA SER A 48 -8.170 7.214 8.645 1.00 0.00 H new ATOM 0 HB2 SER A 48 -9.648 4.743 9.557 1.00 0.00 H new ATOM 0 HB3 SER A 48 -8.795 5.707 10.746 1.00 0.00 H new ATOM 0 HG SER A 48 -10.990 6.398 10.467 1.00 0.00 H new ATOM 742 N ASP A 49 -6.705 4.272 9.044 1.00 0.00 N ATOM 743 CA ASP A 49 -5.443 3.632 9.396 1.00 0.00 C ATOM 744 C ASP A 49 -4.311 4.134 8.505 1.00 0.00 C ATOM 745 O ASP A 49 -3.218 4.434 8.985 1.00 0.00 O ATOM 746 CB ASP A 49 -5.568 2.112 9.276 1.00 0.00 C ATOM 747 CG ASP A 49 -6.786 1.571 9.998 1.00 0.00 C ATOM 748 OD1 ASP A 49 -7.909 1.748 9.481 1.00 0.00 O ATOM 749 OD2 ASP A 49 -6.616 0.973 11.081 1.00 0.00 O ATOM 0 H ASP A 49 -7.439 3.626 8.754 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.209 3.890 10.429 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.622 1.837 8.223 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -4.671 1.644 9.682 1.00 0.00 H new ATOM 754 N TRP A 50 -4.581 4.222 7.208 1.00 0.00 N ATOM 755 CA TRP A 50 -3.584 4.687 6.250 1.00 0.00 C ATOM 756 C TRP A 50 -3.030 6.048 6.659 1.00 0.00 C ATOM 757 O TRP A 50 -1.846 6.327 6.474 1.00 0.00 O ATOM 758 CB TRP A 50 -4.193 4.770 4.849 1.00 0.00 C ATOM 759 CG TRP A 50 -3.261 5.355 3.831 1.00 0.00 C ATOM 760 CD1 TRP A 50 -3.342 6.594 3.262 1.00 0.00 C ATOM 761 CD2 TRP A 50 -2.109 4.724 3.260 1.00 0.00 C ATOM 762 NE1 TRP A 50 -2.311 6.771 2.372 1.00 0.00 N ATOM 763 CE2 TRP A 50 -1.540 5.639 2.353 1.00 0.00 C ATOM 764 CE3 TRP A 50 -1.503 3.477 3.429 1.00 0.00 C ATOM 765 CZ2 TRP A 50 -0.395 5.343 1.618 1.00 0.00 C ATOM 766 CZ3 TRP A 50 -0.367 3.184 2.699 1.00 0.00 C ATOM 767 CH2 TRP A 50 0.178 4.114 1.803 1.00 0.00 C ATOM 0 H TRP A 50 -5.481 3.978 6.795 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.763 3.970 6.240 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -4.489 3.771 4.529 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -5.100 5.373 4.890 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -4.105 7.327 3.480 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -2.146 7.610 1.815 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -1.915 2.755 4.118 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 0.026 6.058 0.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.109 2.222 2.821 1.00 0.00 H new ATOM 0 HH2 TRP A 50 1.068 3.856 1.248 1.00 0.00 H new ATOM 778 N ALA A 51 -3.894 6.892 7.214 1.00 0.00 N ATOM 779 CA ALA A 51 -3.489 8.222 7.651 1.00 0.00 C ATOM 780 C ALA A 51 -2.516 8.143 8.821 1.00 0.00 C ATOM 781 O ALA A 51 -1.811 9.109 9.123 1.00 0.00 O ATOM 782 CB ALA A 51 -4.710 9.047 8.032 1.00 0.00 C ATOM 0 H ALA A 51 -4.879 6.678 7.371 1.00 0.00 H new ATOM 0 HA ALA A 51 -2.979 8.710 6.821 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.393 10.038 8.356 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.369 9.141 7.169 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.244 8.553 8.844 1.00 0.00 H new ATOM 788 N LEU A 52 -2.480 6.990 9.478 1.00 0.00 N ATOM 789 CA LEU A 52 -1.592 6.785 10.617 1.00 0.00 C ATOM 790 C LEU A 52 -0.172 6.478 10.153 1.00 0.00 C ATOM 791 O LEU A 52 0.800 6.784 10.846 1.00 0.00 O ATOM 792 CB LEU A 52 -2.111 5.645 11.495 1.00 0.00 C ATOM 793 CG LEU A 52 -3.507 5.837 12.089 1.00 0.00 C ATOM 794 CD1 LEU A 52 -3.900 4.634 12.932 1.00 0.00 C ATOM 795 CD2 LEU A 52 -3.563 7.113 12.919 1.00 0.00 C ATOM 0 H LEU A 52 -3.056 6.182 9.242 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.573 7.705 11.201 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.113 4.729 10.903 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.407 5.494 12.314 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.219 5.928 11.269 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.896 4.790 13.346 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.901 3.739 12.310 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.185 4.510 13.745 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.564 7.234 13.334 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.839 7.051 13.731 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.327 7.969 12.287 1.00 0.00 H new ATOM 807 N LEU A 53 -0.058 5.873 8.975 1.00 0.00 N ATOM 808 CA LEU A 53 1.244 5.527 8.416 1.00 0.00 C ATOM 809 C LEU A 53 2.118 6.767 8.260 1.00 0.00 C ATOM 810 O LEU A 53 1.616 7.890 8.222 1.00 0.00 O ATOM 811 CB LEU A 53 1.071 4.836 7.062 1.00 0.00 C ATOM 812 CG LEU A 53 0.671 3.362 7.107 1.00 0.00 C ATOM 813 CD1 LEU A 53 0.005 2.949 5.802 1.00 0.00 C ATOM 814 CD2 LEU A 53 1.885 2.488 7.387 1.00 0.00 C ATOM 0 H LEU A 53 -0.851 5.612 8.389 1.00 0.00 H new ATOM 0 HA LEU A 53 1.738 4.843 9.106 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.316 5.379 6.493 1.00 0.00 H new ATOM 0 HB3 LEU A 53 2.008 4.921 6.511 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.046 3.225 7.917 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -0.273 1.896 5.853 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.888 3.553 5.642 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.699 3.102 4.975 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.581 1.442 7.416 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.625 2.630 6.599 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.320 2.766 8.347 1.00 0.00 H new ATOM 826 N ARG A 54 3.426 6.555 8.167 1.00 0.00 N ATOM 827 CA ARG A 54 4.370 7.657 8.014 1.00 0.00 C ATOM 828 C ARG A 54 4.936 7.693 6.597 1.00 0.00 C ATOM 829 O ARG A 54 4.821 6.724 5.848 1.00 0.00 O ATOM 830 CB ARG A 54 5.508 7.525 9.027 1.00 0.00 C ATOM 831 CG ARG A 54 5.035 7.229 10.440 1.00 0.00 C ATOM 832 CD ARG A 54 6.001 7.779 11.479 1.00 0.00 C ATOM 833 NE ARG A 54 5.839 9.218 11.668 1.00 0.00 N ATOM 834 CZ ARG A 54 6.452 9.908 12.623 1.00 0.00 C ATOM 835 NH1 ARG A 54 7.265 9.292 13.472 1.00 0.00 N ATOM 836 NH2 ARG A 54 6.255 11.215 12.732 1.00 0.00 N ATOM 0 H ARG A 54 3.857 5.631 8.195 1.00 0.00 H new ATOM 0 HA ARG A 54 3.836 8.590 8.198 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.180 6.730 8.704 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.087 8.449 9.033 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.048 7.665 10.593 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.932 6.152 10.572 1.00 0.00 H new ATOM 0 HD2 ARG A 54 5.842 7.268 12.429 1.00 0.00 H new ATOM 0 HD3 ARG A 54 7.025 7.567 11.171 1.00 0.00 H new ATOM 0 HE ARG A 54 5.221 9.721 11.031 1.00 0.00 H new ATOM 0 HH11 ARG A 54 7.420 8.287 13.392 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.735 9.824 14.205 1.00 0.00 H new ATOM 0 HH21 ARG A 54 5.631 11.693 12.081 1.00 0.00 H new ATOM 0 HH22 ARG A 54 6.727 11.742 13.466 1.00 0.00 H new ATOM 850 N GLU A 55 5.547 8.819 6.239 1.00 0.00 N ATOM 851 CA GLU A 55 6.130 8.981 4.912 1.00 0.00 C ATOM 852 C GLU A 55 6.922 7.741 4.511 1.00 0.00 C ATOM 853 O GLU A 55 6.775 7.231 3.401 1.00 0.00 O ATOM 854 CB GLU A 55 7.036 10.214 4.878 1.00 0.00 C ATOM 855 CG GLU A 55 7.109 10.876 3.512 1.00 0.00 C ATOM 856 CD GLU A 55 8.407 11.630 3.299 1.00 0.00 C ATOM 857 OE1 GLU A 55 9.439 11.204 3.857 1.00 0.00 O ATOM 858 OE2 GLU A 55 8.391 12.647 2.573 1.00 0.00 O ATOM 0 H GLU A 55 5.651 9.631 6.848 1.00 0.00 H new ATOM 0 HA GLU A 55 5.317 9.116 4.198 1.00 0.00 H new ATOM 0 HB2 GLU A 55 6.675 10.940 5.606 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.041 9.925 5.187 1.00 0.00 H new ATOM 0 HG2 GLU A 55 7.003 10.116 2.738 1.00 0.00 H new ATOM 0 HG3 GLU A 55 6.271 11.564 3.400 1.00 0.00 H new ATOM 865 N GLU A 56 7.764 7.263 5.423 1.00 0.00 N ATOM 866 CA GLU A 56 8.581 6.084 5.163 1.00 0.00 C ATOM 867 C GLU A 56 7.715 4.907 4.723 1.00 0.00 C ATOM 868 O GLU A 56 7.967 4.290 3.690 1.00 0.00 O ATOM 869 CB GLU A 56 9.381 5.705 6.410 1.00 0.00 C ATOM 870 CG GLU A 56 10.435 6.731 6.793 1.00 0.00 C ATOM 871 CD GLU A 56 11.173 6.362 8.065 1.00 0.00 C ATOM 872 OE1 GLU A 56 11.943 5.378 8.040 1.00 0.00 O ATOM 873 OE2 GLU A 56 10.981 7.055 9.085 1.00 0.00 O ATOM 0 H GLU A 56 7.898 7.674 6.347 1.00 0.00 H new ATOM 0 HA GLU A 56 9.273 6.325 4.356 1.00 0.00 H new ATOM 0 HB2 GLU A 56 8.694 5.573 7.246 1.00 0.00 H new ATOM 0 HB3 GLU A 56 9.866 4.744 6.242 1.00 0.00 H new ATOM 0 HG2 GLU A 56 11.152 6.832 5.978 1.00 0.00 H new ATOM 0 HG3 GLU A 56 9.960 7.704 6.922 1.00 0.00 H new ATOM 880 N GLU A 57 6.693 4.604 5.517 1.00 0.00 N ATOM 881 CA GLU A 57 5.790 3.499 5.212 1.00 0.00 C ATOM 882 C GLU A 57 5.168 3.674 3.829 1.00 0.00 C ATOM 883 O GLU A 57 5.266 2.791 2.976 1.00 0.00 O ATOM 884 CB GLU A 57 4.689 3.404 6.270 1.00 0.00 C ATOM 885 CG GLU A 57 5.215 3.366 7.694 1.00 0.00 C ATOM 886 CD GLU A 57 5.482 1.955 8.181 1.00 0.00 C ATOM 887 OE1 GLU A 57 6.604 1.453 7.963 1.00 0.00 O ATOM 888 OE2 GLU A 57 4.567 1.352 8.780 1.00 0.00 O ATOM 0 H GLU A 57 6.469 5.107 6.376 1.00 0.00 H new ATOM 0 HA GLU A 57 6.370 2.576 5.218 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.019 4.257 6.162 1.00 0.00 H new ATOM 0 HB3 GLU A 57 4.097 2.508 6.086 1.00 0.00 H new ATOM 0 HG2 GLU A 57 6.136 3.947 7.753 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.494 3.844 8.356 1.00 0.00 H new ATOM 895 N LYS A 58 4.528 4.818 3.614 1.00 0.00 N ATOM 896 CA LYS A 58 3.890 5.110 2.336 1.00 0.00 C ATOM 897 C LYS A 58 4.851 4.861 1.178 1.00 0.00 C ATOM 898 O LYS A 58 4.482 4.255 0.173 1.00 0.00 O ATOM 899 CB LYS A 58 3.403 6.560 2.305 1.00 0.00 C ATOM 900 CG LYS A 58 2.478 6.915 3.456 1.00 0.00 C ATOM 901 CD LYS A 58 1.642 8.144 3.142 1.00 0.00 C ATOM 902 CE LYS A 58 0.477 8.289 4.109 1.00 0.00 C ATOM 903 NZ LYS A 58 -0.518 9.290 3.633 1.00 0.00 N ATOM 0 H LYS A 58 4.437 5.559 4.309 1.00 0.00 H new ATOM 0 HA LYS A 58 3.035 4.443 2.225 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.266 7.225 2.325 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.884 6.740 1.364 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.821 6.072 3.669 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.067 7.095 4.355 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.269 9.034 3.191 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.263 8.077 2.122 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.012 7.323 4.236 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.852 8.587 5.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -0.870 9.841 4.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.067 9.930 2.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -1.313 8.799 3.176 1.00 0.00 H new ATOM 917 N GLU A 59 6.085 5.331 1.328 1.00 0.00 N ATOM 918 CA GLU A 59 7.100 5.158 0.294 1.00 0.00 C ATOM 919 C GLU A 59 7.352 3.678 0.022 1.00 0.00 C ATOM 920 O GLU A 59 7.352 3.236 -1.127 1.00 0.00 O ATOM 921 CB GLU A 59 8.404 5.841 0.709 1.00 0.00 C ATOM 922 CG GLU A 59 8.402 7.344 0.486 1.00 0.00 C ATOM 923 CD GLU A 59 9.800 7.924 0.402 1.00 0.00 C ATOM 924 OE1 GLU A 59 10.727 7.322 0.985 1.00 0.00 O ATOM 925 OE2 GLU A 59 9.967 8.979 -0.245 1.00 0.00 O ATOM 0 H GLU A 59 6.407 5.834 2.155 1.00 0.00 H new ATOM 0 HA GLU A 59 6.732 5.621 -0.622 1.00 0.00 H new ATOM 0 HB2 GLU A 59 8.590 5.639 1.764 1.00 0.00 H new ATOM 0 HB3 GLU A 59 9.229 5.400 0.149 1.00 0.00 H new ATOM 0 HG2 GLU A 59 7.863 7.570 -0.434 1.00 0.00 H new ATOM 0 HG3 GLU A 59 7.861 7.827 1.299 1.00 0.00 H new ATOM 932 N LYS A 60 7.567 2.915 1.089 1.00 0.00 N ATOM 933 CA LYS A 60 7.820 1.484 0.968 1.00 0.00 C ATOM 934 C LYS A 60 6.714 0.800 0.170 1.00 0.00 C ATOM 935 O LYS A 60 6.982 0.077 -0.789 1.00 0.00 O ATOM 936 CB LYS A 60 7.934 0.846 2.353 1.00 0.00 C ATOM 937 CG LYS A 60 7.622 -0.641 2.366 1.00 0.00 C ATOM 938 CD LYS A 60 7.638 -1.202 3.779 1.00 0.00 C ATOM 939 CE LYS A 60 6.272 -1.090 4.439 1.00 0.00 C ATOM 940 NZ LYS A 60 6.112 0.199 5.167 1.00 0.00 N ATOM 0 H LYS A 60 7.571 3.264 2.047 1.00 0.00 H new ATOM 0 HA LYS A 60 8.762 1.352 0.436 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.944 1.000 2.733 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.255 1.357 3.036 1.00 0.00 H new ATOM 0 HG2 LYS A 60 6.644 -0.812 1.917 1.00 0.00 H new ATOM 0 HG3 LYS A 60 8.351 -1.172 1.754 1.00 0.00 H new ATOM 0 HD2 LYS A 60 7.946 -2.247 3.753 1.00 0.00 H new ATOM 0 HD3 LYS A 60 8.377 -0.667 4.376 1.00 0.00 H new ATOM 0 HE2 LYS A 60 5.494 -1.178 3.681 1.00 0.00 H new ATOM 0 HE3 LYS A 60 6.135 -1.919 5.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 5.816 0.010 6.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 7.018 0.710 5.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 5.390 0.778 4.693 1.00 0.00 H new ATOM 954 N TYR A 61 5.470 1.037 0.573 1.00 0.00 N ATOM 955 CA TYR A 61 4.323 0.444 -0.104 1.00 0.00 C ATOM 956 C TYR A 61 4.312 0.812 -1.584 1.00 0.00 C ATOM 957 O TYR A 61 4.029 -0.025 -2.441 1.00 0.00 O ATOM 958 CB TYR A 61 3.021 0.902 0.557 1.00 0.00 C ATOM 959 CG TYR A 61 2.634 0.081 1.766 1.00 0.00 C ATOM 960 CD1 TYR A 61 1.942 -1.115 1.625 1.00 0.00 C ATOM 961 CD2 TYR A 61 2.960 0.503 3.049 1.00 0.00 C ATOM 962 CE1 TYR A 61 1.585 -1.868 2.728 1.00 0.00 C ATOM 963 CE2 TYR A 61 2.609 -0.245 4.157 1.00 0.00 C ATOM 964 CZ TYR A 61 1.921 -1.429 3.991 1.00 0.00 C ATOM 965 OH TYR A 61 1.569 -2.176 5.092 1.00 0.00 O ATOM 0 H TYR A 61 5.231 1.635 1.364 1.00 0.00 H new ATOM 0 HA TYR A 61 4.405 -0.640 -0.019 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.122 1.946 0.854 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.216 0.856 -0.176 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.678 -1.463 0.637 1.00 0.00 H new ATOM 0 HD2 TYR A 61 3.496 1.431 3.183 1.00 0.00 H new ATOM 0 HE1 TYR A 61 1.046 -2.795 2.601 1.00 0.00 H new ATOM 0 HE2 TYR A 61 2.872 0.096 5.148 1.00 0.00 H new ATOM 0 HH TYR A 61 1.882 -1.727 5.905 1.00 0.00 H new ATOM 975 N ALA A 62 4.623 2.070 -1.875 1.00 0.00 N ATOM 976 CA ALA A 62 4.654 2.551 -3.252 1.00 0.00 C ATOM 977 C ALA A 62 5.770 1.880 -4.043 1.00 0.00 C ATOM 978 O ALA A 62 5.596 1.544 -5.214 1.00 0.00 O ATOM 979 CB ALA A 62 4.819 4.063 -3.279 1.00 0.00 C ATOM 0 H ALA A 62 4.857 2.775 -1.176 1.00 0.00 H new ATOM 0 HA ALA A 62 3.706 2.292 -3.723 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.841 4.408 -4.313 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.983 4.530 -2.758 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.752 4.336 -2.786 1.00 0.00 H new ATOM 985 N GLU A 63 6.915 1.688 -3.397 1.00 0.00 N ATOM 986 CA GLU A 63 8.060 1.057 -4.042 1.00 0.00 C ATOM 987 C GLU A 63 7.733 -0.375 -4.453 1.00 0.00 C ATOM 988 O GLU A 63 7.932 -0.763 -5.604 1.00 0.00 O ATOM 989 CB GLU A 63 9.271 1.068 -3.107 1.00 0.00 C ATOM 990 CG GLU A 63 10.081 2.353 -3.174 1.00 0.00 C ATOM 991 CD GLU A 63 11.460 2.205 -2.560 1.00 0.00 C ATOM 992 OE1 GLU A 63 12.348 1.636 -3.228 1.00 0.00 O ATOM 993 OE2 GLU A 63 11.651 2.659 -1.412 1.00 0.00 O ATOM 0 H GLU A 63 7.075 1.960 -2.427 1.00 0.00 H new ATOM 0 HA GLU A 63 8.298 1.628 -4.939 1.00 0.00 H new ATOM 0 HB2 GLU A 63 8.930 0.916 -2.083 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.919 0.227 -3.355 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.182 2.661 -4.215 1.00 0.00 H new ATOM 0 HG3 GLU A 63 9.541 3.146 -2.658 1.00 0.00 H new ATOM 1000 N MET A 64 7.231 -1.157 -3.502 1.00 0.00 N ATOM 1001 CA MET A 64 6.875 -2.546 -3.765 1.00 0.00 C ATOM 1002 C MET A 64 5.756 -2.635 -4.797 1.00 0.00 C ATOM 1003 O MET A 64 5.667 -3.607 -5.548 1.00 0.00 O ATOM 1004 CB MET A 64 6.447 -3.239 -2.470 1.00 0.00 C ATOM 1005 CG MET A 64 5.327 -2.518 -1.737 1.00 0.00 C ATOM 1006 SD MET A 64 5.082 -3.139 -0.062 1.00 0.00 S ATOM 1007 CE MET A 64 4.676 -4.852 -0.393 1.00 0.00 C ATOM 0 H MET A 64 7.062 -0.852 -2.543 1.00 0.00 H new ATOM 0 HA MET A 64 7.754 -3.051 -4.165 1.00 0.00 H new ATOM 0 HB2 MET A 64 6.125 -4.255 -2.700 1.00 0.00 H new ATOM 0 HB3 MET A 64 7.310 -3.320 -1.809 1.00 0.00 H new ATOM 0 HG2 MET A 64 5.552 -1.452 -1.696 1.00 0.00 H new ATOM 0 HG3 MET A 64 4.400 -2.627 -2.300 1.00 0.00 H new ATOM 0 HE1 MET A 64 4.291 -5.317 0.515 1.00 0.00 H new ATOM 0 HE2 MET A 64 3.919 -4.902 -1.175 1.00 0.00 H new ATOM 0 HE3 MET A 64 5.571 -5.381 -0.720 1.00 0.00 H new ATOM 1017 N ALA A 65 4.904 -1.616 -4.828 1.00 0.00 N ATOM 1018 CA ALA A 65 3.790 -1.580 -5.769 1.00 0.00 C ATOM 1019 C ALA A 65 4.289 -1.431 -7.203 1.00 0.00 C ATOM 1020 O ALA A 65 4.008 -2.270 -8.059 1.00 0.00 O ATOM 1021 CB ALA A 65 2.840 -0.444 -5.419 1.00 0.00 C ATOM 0 H ALA A 65 4.963 -0.804 -4.213 1.00 0.00 H new ATOM 0 HA ALA A 65 3.252 -2.525 -5.694 1.00 0.00 H new ATOM 0 HB1 ALA A 65 2.013 -0.429 -6.129 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.450 -0.593 -4.412 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.375 0.505 -5.465 1.00 0.00 H new ATOM 1027 N ARG A 66 5.030 -0.357 -7.459 1.00 0.00 N ATOM 1028 CA ARG A 66 5.565 -0.098 -8.790 1.00 0.00 C ATOM 1029 C ARG A 66 6.464 -1.243 -9.247 1.00 0.00 C ATOM 1030 O ARG A 66 6.233 -1.846 -10.294 1.00 0.00 O ATOM 1031 CB ARG A 66 6.349 1.216 -8.800 1.00 0.00 C ATOM 1032 CG ARG A 66 7.463 1.268 -7.767 1.00 0.00 C ATOM 1033 CD ARG A 66 7.930 2.695 -7.524 1.00 0.00 C ATOM 1034 NE ARG A 66 8.815 3.169 -8.584 1.00 0.00 N ATOM 1035 CZ ARG A 66 9.253 4.420 -8.671 1.00 0.00 C ATOM 1036 NH1 ARG A 66 8.890 5.318 -7.765 1.00 0.00 N ATOM 1037 NH2 ARG A 66 10.056 4.776 -9.666 1.00 0.00 N ATOM 0 H ARG A 66 5.273 0.347 -6.762 1.00 0.00 H new ATOM 0 HA ARG A 66 4.727 -0.019 -9.483 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.777 1.367 -9.791 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.660 2.042 -8.621 1.00 0.00 H new ATOM 0 HG2 ARG A 66 7.113 0.834 -6.830 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.303 0.661 -8.105 1.00 0.00 H new ATOM 0 HD2 ARG A 66 7.064 3.353 -7.454 1.00 0.00 H new ATOM 0 HD3 ARG A 66 8.449 2.749 -6.567 1.00 0.00 H new ATOM 0 HE ARG A 66 9.113 2.503 -9.297 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.273 5.049 -6.999 1.00 0.00 H new ATOM 0 HH12 ARG A 66 9.228 6.278 -7.834 1.00 0.00 H new ATOM 0 HH21 ARG A 66 10.337 4.089 -10.365 1.00 0.00 H new ATOM 0 HH22 ARG A 66 10.392 5.737 -9.732 1.00 0.00 H new ATOM 1051 N GLU A 67 7.489 -1.536 -8.454 1.00 0.00 N ATOM 1052 CA GLU A 67 8.422 -2.609 -8.778 1.00 0.00 C ATOM 1053 C GLU A 67 7.678 -3.903 -9.093 1.00 0.00 C ATOM 1054 O GLU A 67 8.057 -4.645 -9.998 1.00 0.00 O ATOM 1055 CB GLU A 67 9.396 -2.837 -7.619 1.00 0.00 C ATOM 1056 CG GLU A 67 10.353 -1.679 -7.392 1.00 0.00 C ATOM 1057 CD GLU A 67 11.015 -1.209 -8.673 1.00 0.00 C ATOM 1058 OE1 GLU A 67 10.361 -0.478 -9.445 1.00 0.00 O ATOM 1059 OE2 GLU A 67 12.188 -1.573 -8.902 1.00 0.00 O ATOM 0 H GLU A 67 7.695 -1.046 -7.583 1.00 0.00 H new ATOM 0 HA GLU A 67 8.984 -2.310 -9.662 1.00 0.00 H new ATOM 0 HB2 GLU A 67 8.827 -3.011 -6.706 1.00 0.00 H new ATOM 0 HB3 GLU A 67 9.973 -3.741 -7.813 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.811 -0.848 -6.941 1.00 0.00 H new ATOM 0 HG3 GLU A 67 11.121 -1.982 -6.680 1.00 0.00 H new ATOM 1066 N TRP A 68 6.617 -4.165 -8.338 1.00 0.00 N ATOM 1067 CA TRP A 68 5.818 -5.370 -8.535 1.00 0.00 C ATOM 1068 C TRP A 68 5.144 -5.359 -9.902 1.00 0.00 C ATOM 1069 O TRP A 68 5.256 -6.316 -10.667 1.00 0.00 O ATOM 1070 CB TRP A 68 4.764 -5.493 -7.434 1.00 0.00 C ATOM 1071 CG TRP A 68 3.803 -6.622 -7.655 1.00 0.00 C ATOM 1072 CD1 TRP A 68 4.056 -7.956 -7.497 1.00 0.00 C ATOM 1073 CD2 TRP A 68 2.440 -6.517 -8.076 1.00 0.00 C ATOM 1074 NE1 TRP A 68 2.930 -8.685 -7.795 1.00 0.00 N ATOM 1075 CE2 TRP A 68 1.924 -7.827 -8.151 1.00 0.00 C ATOM 1076 CE3 TRP A 68 1.602 -5.445 -8.395 1.00 0.00 C ATOM 1077 CZ2 TRP A 68 0.611 -8.089 -8.534 1.00 0.00 C ATOM 1078 CZ3 TRP A 68 0.300 -5.707 -8.775 1.00 0.00 C ATOM 1079 CH2 TRP A 68 -0.186 -7.020 -8.841 1.00 0.00 C ATOM 0 H TRP A 68 6.290 -3.560 -7.585 1.00 0.00 H new ATOM 0 HA TRP A 68 6.486 -6.230 -8.487 1.00 0.00 H new ATOM 0 HB2 TRP A 68 5.264 -5.634 -6.476 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.207 -4.559 -7.368 1.00 0.00 H new ATOM 0 HD1 TRP A 68 5.001 -8.375 -7.184 1.00 0.00 H new ATOM 0 HE1 TRP A 68 2.856 -9.702 -7.757 1.00 0.00 H new ATOM 0 HE3 TRP A 68 1.966 -4.429 -8.345 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 0.235 -9.100 -8.587 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 -0.355 -4.886 -9.026 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -1.210 -7.191 -9.140 1.00 0.00 H new ATOM 1090 N ARG A 69 4.446 -4.269 -10.204 1.00 0.00 N ATOM 1091 CA ARG A 69 3.752 -4.134 -11.479 1.00 0.00 C ATOM 1092 C ARG A 69 4.729 -4.267 -12.644 1.00 0.00 C ATOM 1093 O ARG A 69 4.462 -4.981 -13.611 1.00 0.00 O ATOM 1094 CB ARG A 69 3.034 -2.785 -11.554 1.00 0.00 C ATOM 1095 CG ARG A 69 1.623 -2.815 -10.989 1.00 0.00 C ATOM 1096 CD ARG A 69 0.611 -3.246 -12.040 1.00 0.00 C ATOM 1097 NE ARG A 69 0.430 -4.695 -12.062 1.00 0.00 N ATOM 1098 CZ ARG A 69 -0.229 -5.339 -13.019 1.00 0.00 C ATOM 1099 NH1 ARG A 69 -0.765 -4.665 -14.027 1.00 0.00 N ATOM 1100 NH2 ARG A 69 -0.351 -6.659 -12.969 1.00 0.00 N ATOM 0 H ARG A 69 4.346 -3.466 -9.583 1.00 0.00 H new ATOM 0 HA ARG A 69 3.015 -4.934 -11.550 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.618 -2.041 -11.012 1.00 0.00 H new ATOM 0 HB3 ARG A 69 2.993 -2.462 -12.594 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.584 -3.500 -10.142 1.00 0.00 H new ATOM 0 HG3 ARG A 69 1.360 -1.827 -10.612 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -0.346 -2.764 -11.841 1.00 0.00 H new ATOM 0 HD3 ARG A 69 0.941 -2.907 -13.022 1.00 0.00 H new ATOM 0 HE ARG A 69 0.832 -5.243 -11.301 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -0.672 -3.650 -14.069 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -1.271 -5.161 -14.761 1.00 0.00 H new ATOM 0 HH21 ARG A 69 0.061 -7.180 -12.195 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -0.857 -7.153 -13.704 1.00 0.00 H new ATOM 1114 N ALA A 70 5.859 -3.576 -12.545 1.00 0.00 N ATOM 1115 CA ALA A 70 6.874 -3.619 -13.590 1.00 0.00 C ATOM 1116 C ALA A 70 7.340 -5.048 -13.844 1.00 0.00 C ATOM 1117 O ALA A 70 7.317 -5.526 -14.978 1.00 0.00 O ATOM 1118 CB ALA A 70 8.054 -2.735 -13.215 1.00 0.00 C ATOM 0 H ALA A 70 6.095 -2.980 -11.752 1.00 0.00 H new ATOM 0 HA ALA A 70 6.429 -3.241 -14.511 1.00 0.00 H new ATOM 0 HB1 ALA A 70 8.805 -2.776 -14.004 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.714 -1.707 -13.091 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.490 -3.088 -12.280 1.00 0.00 H new ATOM 1124 N ALA A 71 7.766 -5.724 -12.782 1.00 0.00 N ATOM 1125 CA ALA A 71 8.237 -7.099 -12.891 1.00 0.00 C ATOM 1126 C ALA A 71 7.129 -8.022 -13.389 1.00 0.00 C ATOM 1127 O ALA A 71 7.386 -8.977 -14.120 1.00 0.00 O ATOM 1128 CB ALA A 71 8.766 -7.584 -11.549 1.00 0.00 C ATOM 0 H ALA A 71 7.795 -5.342 -11.837 1.00 0.00 H new ATOM 0 HA ALA A 71 9.048 -7.122 -13.619 1.00 0.00 H new ATOM 0 HB1 ALA A 71 9.114 -8.612 -11.645 1.00 0.00 H new ATOM 0 HB2 ALA A 71 9.593 -6.949 -11.233 1.00 0.00 H new ATOM 0 HB3 ALA A 71 7.970 -7.539 -10.806 1.00 0.00 H new ATOM 1134 N GLN A 72 5.897 -7.728 -12.986 1.00 0.00 N ATOM 1135 CA GLN A 72 4.750 -8.534 -13.391 1.00 0.00 C ATOM 1136 C GLN A 72 4.477 -8.380 -14.884 1.00 0.00 C ATOM 1137 O GLN A 72 3.923 -9.277 -15.519 1.00 0.00 O ATOM 1138 CB GLN A 72 3.510 -8.131 -12.591 1.00 0.00 C ATOM 1139 CG GLN A 72 3.423 -8.799 -11.228 1.00 0.00 C ATOM 1140 CD GLN A 72 3.439 -10.312 -11.316 1.00 0.00 C ATOM 1141 OE1 GLN A 72 2.472 -10.930 -11.760 1.00 0.00 O ATOM 1142 NE2 GLN A 72 4.543 -10.919 -10.893 1.00 0.00 N ATOM 0 H GLN A 72 5.667 -6.940 -12.381 1.00 0.00 H new ATOM 0 HA GLN A 72 4.982 -9.579 -13.188 1.00 0.00 H new ATOM 0 HB2 GLN A 72 3.510 -7.049 -12.457 1.00 0.00 H new ATOM 0 HB3 GLN A 72 2.619 -8.381 -13.167 1.00 0.00 H new ATOM 0 HG2 GLN A 72 4.258 -8.466 -10.611 1.00 0.00 H new ATOM 0 HG3 GLN A 72 2.509 -8.478 -10.728 1.00 0.00 H new ATOM 0 HE21 GLN A 72 5.322 -10.368 -10.532 1.00 0.00 H new ATOM 0 HE22 GLN A 72 4.612 -11.936 -10.929 1.00 0.00 H new