USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=12 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 180:sc= 0 USER MOD Set 1.2: A 23 GLN :FLIP amide:sc= -1.58 F(o=-3.1!,f=-1.6) USER MOD Single : A 16 ASN :FLIP amide:sc= -1.21 F(o=-2.7!,f=-1.2) USER MOD Single : A 18 TYR OH : rot -116:sc= 0.0212 USER MOD Single : A 25 LYS NZ :NH3+ 171:sc= 0.452 (180deg=0.424) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot 150:sc= -0.521 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0.00428 USER MOD Single : A 58 LYS NZ :NH3+ -114:sc= 0.744 (180deg=-0.000424) 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 -123:sc= 0 (180deg=-0.0899) USER MOD Single : A 72 GLN : amide:sc= -0.295 X(o=-0.29,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 202 N ASN A 16 -1.846 1.423 -6.455 1.00 0.00 N ATOM 203 CA ASN A 16 -0.826 2.275 -5.854 1.00 0.00 C ATOM 204 C ASN A 16 -0.571 1.877 -4.403 1.00 0.00 C ATOM 205 O ASN A 16 -1.247 1.005 -3.859 1.00 0.00 O ATOM 206 CB ASN A 16 -1.253 3.743 -5.923 1.00 0.00 C ATOM 207 CG ASN A 16 -1.242 4.281 -7.341 1.00 0.00 C ATOM 208 OD1 ASN A 16 -0.057 4.355 -7.937 1.00 0.00 O flip ATOM 209 ND2 ASN A 16 -2.286 4.626 -7.894 1.00 0.00 N flip ATOM 0 HA ASN A 16 0.098 2.145 -6.417 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.254 3.848 -5.505 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.585 4.343 -5.304 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.174 4.552 -7.398 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.263 4.986 -8.848 1.00 0.00 H new ATOM 216 N ALA A 17 0.413 2.522 -3.783 1.00 0.00 N ATOM 217 CA ALA A 17 0.756 2.237 -2.396 1.00 0.00 C ATOM 218 C ALA A 17 -0.494 1.974 -1.562 1.00 0.00 C ATOM 219 O ALA A 17 -0.557 1.002 -0.811 1.00 0.00 O ATOM 220 CB ALA A 17 1.555 3.389 -1.803 1.00 0.00 C ATOM 0 H ALA A 17 0.985 3.244 -4.220 1.00 0.00 H new ATOM 0 HA ALA A 17 1.368 1.336 -2.378 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.805 3.163 -0.766 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.472 3.528 -2.375 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.961 4.302 -1.842 1.00 0.00 H new ATOM 226 N TYR A 18 -1.485 2.846 -1.701 1.00 0.00 N ATOM 227 CA TYR A 18 -2.733 2.710 -0.959 1.00 0.00 C ATOM 228 C TYR A 18 -3.416 1.384 -1.280 1.00 0.00 C ATOM 229 O TYR A 18 -3.885 0.681 -0.385 1.00 0.00 O ATOM 230 CB TYR A 18 -3.673 3.872 -1.283 1.00 0.00 C ATOM 231 CG TYR A 18 -4.925 3.892 -0.435 1.00 0.00 C ATOM 232 CD1 TYR A 18 -4.867 4.204 0.918 1.00 0.00 C ATOM 233 CD2 TYR A 18 -6.167 3.601 -0.987 1.00 0.00 C ATOM 234 CE1 TYR A 18 -6.009 4.223 1.695 1.00 0.00 C ATOM 235 CE2 TYR A 18 -7.313 3.618 -0.217 1.00 0.00 C ATOM 236 CZ TYR A 18 -7.230 3.929 1.124 1.00 0.00 C ATOM 237 OH TYR A 18 -8.369 3.948 1.895 1.00 0.00 O ATOM 0 H TYR A 18 -1.449 3.655 -2.321 1.00 0.00 H new ATOM 0 HA TYR A 18 -2.497 2.728 0.105 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -3.137 4.811 -1.147 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.957 3.817 -2.334 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.914 4.435 1.369 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.237 3.357 -2.037 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.946 4.467 2.745 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -8.270 3.389 -0.663 1.00 0.00 H new ATOM 0 HH TYR A 18 -8.750 3.046 1.937 1.00 0.00 H new ATOM 247 N TYR A 19 -3.467 1.049 -2.564 1.00 0.00 N ATOM 248 CA TYR A 19 -4.093 -0.191 -3.006 1.00 0.00 C ATOM 249 C TYR A 19 -3.462 -1.397 -2.316 1.00 0.00 C ATOM 250 O TYR A 19 -4.160 -2.298 -1.852 1.00 0.00 O ATOM 251 CB TYR A 19 -3.971 -0.337 -4.523 1.00 0.00 C ATOM 252 CG TYR A 19 -4.538 -1.634 -5.055 1.00 0.00 C ATOM 253 CD1 TYR A 19 -3.759 -2.784 -5.113 1.00 0.00 C ATOM 254 CD2 TYR A 19 -5.851 -1.710 -5.501 1.00 0.00 C ATOM 255 CE1 TYR A 19 -4.272 -3.971 -5.597 1.00 0.00 C ATOM 256 CE2 TYR A 19 -6.373 -2.893 -5.987 1.00 0.00 C ATOM 257 CZ TYR A 19 -5.580 -4.020 -6.034 1.00 0.00 C ATOM 258 OH TYR A 19 -6.096 -5.201 -6.517 1.00 0.00 O ATOM 0 H TYR A 19 -3.082 1.619 -3.317 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.148 -0.151 -2.735 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.484 0.497 -5.002 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.920 -0.268 -4.803 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.734 -2.748 -4.773 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.475 -0.829 -5.467 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.653 -4.856 -5.633 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.397 -2.935 -6.328 1.00 0.00 H new ATOM 0 HH TYR A 19 -7.030 -5.066 -6.782 1.00 0.00 H new ATOM 268 N PHE A 20 -2.135 -1.404 -2.250 1.00 0.00 N ATOM 269 CA PHE A 20 -1.407 -2.498 -1.618 1.00 0.00 C ATOM 270 C PHE A 20 -1.742 -2.586 -0.131 1.00 0.00 C ATOM 271 O PHE A 20 -1.917 -3.676 0.413 1.00 0.00 O ATOM 272 CB PHE A 20 0.101 -2.309 -1.801 1.00 0.00 C ATOM 273 CG PHE A 20 0.637 -2.948 -3.050 1.00 0.00 C ATOM 274 CD1 PHE A 20 0.291 -2.455 -4.298 1.00 0.00 C ATOM 275 CD2 PHE A 20 1.488 -4.038 -2.977 1.00 0.00 C ATOM 276 CE1 PHE A 20 0.782 -3.042 -5.450 1.00 0.00 C ATOM 277 CE2 PHE A 20 1.982 -4.628 -4.125 1.00 0.00 C ATOM 278 CZ PHE A 20 1.630 -4.129 -5.363 1.00 0.00 C ATOM 0 H PHE A 20 -1.542 -0.664 -2.626 1.00 0.00 H new ATOM 0 HA PHE A 20 -1.711 -3.428 -2.098 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.326 -1.243 -1.823 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.619 -2.726 -0.938 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.369 -1.603 -4.372 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.769 -4.432 -2.011 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.503 -2.651 -6.417 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.643 -5.479 -4.054 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.017 -4.587 -6.261 1.00 0.00 H new ATOM 288 N PHE A 21 -1.830 -1.430 0.519 1.00 0.00 N ATOM 289 CA PHE A 21 -2.142 -1.376 1.942 1.00 0.00 C ATOM 290 C PHE A 21 -3.544 -1.917 2.212 1.00 0.00 C ATOM 291 O PHE A 21 -3.721 -2.857 2.987 1.00 0.00 O ATOM 292 CB PHE A 21 -2.030 0.061 2.456 1.00 0.00 C ATOM 293 CG PHE A 21 -2.499 0.229 3.873 1.00 0.00 C ATOM 294 CD1 PHE A 21 -1.686 -0.135 4.935 1.00 0.00 C ATOM 295 CD2 PHE A 21 -3.755 0.751 4.144 1.00 0.00 C ATOM 296 CE1 PHE A 21 -2.116 0.019 6.239 1.00 0.00 C ATOM 297 CE2 PHE A 21 -4.189 0.907 5.447 1.00 0.00 C ATOM 298 CZ PHE A 21 -3.369 0.540 6.495 1.00 0.00 C ATOM 0 H PHE A 21 -1.690 -0.519 0.083 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.422 -2.001 2.471 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.991 0.384 2.385 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.613 0.716 1.809 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.705 -0.544 4.741 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.401 1.039 3.328 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.473 -0.268 7.058 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.169 1.316 5.645 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.707 0.660 7.514 1.00 0.00 H new ATOM 308 N VAL A 22 -4.538 -1.314 1.567 1.00 0.00 N ATOM 309 CA VAL A 22 -5.924 -1.734 1.737 1.00 0.00 C ATOM 310 C VAL A 22 -6.089 -3.219 1.435 1.00 0.00 C ATOM 311 O VAL A 22 -7.012 -3.864 1.932 1.00 0.00 O ATOM 312 CB VAL A 22 -6.870 -0.929 0.826 1.00 0.00 C ATOM 313 CG1 VAL A 22 -8.293 -1.454 0.935 1.00 0.00 C ATOM 314 CG2 VAL A 22 -6.810 0.551 1.174 1.00 0.00 C ATOM 0 H VAL A 22 -4.409 -0.534 0.923 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.186 -1.546 2.778 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.543 -1.050 -0.207 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.946 -0.873 0.284 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -8.319 -2.501 0.633 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.636 -1.365 1.966 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.484 1.106 0.521 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -7.111 0.693 2.212 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.792 0.916 1.038 1.00 0.00 H new ATOM 324 N GLN A 23 -5.187 -3.756 0.619 1.00 0.00 N ATOM 325 CA GLN A 23 -5.233 -5.166 0.250 1.00 0.00 C ATOM 326 C GLN A 23 -4.786 -6.047 1.412 1.00 0.00 C ATOM 327 O GLN A 23 -5.420 -7.056 1.718 1.00 0.00 O ATOM 328 CB GLN A 23 -4.350 -5.425 -0.971 1.00 0.00 C ATOM 329 CG GLN A 23 -4.553 -6.799 -1.588 1.00 0.00 C ATOM 330 CD GLN A 23 -5.837 -6.895 -2.388 1.00 0.00 C ATOM 331 OE1 GLN A 23 -6.013 -5.984 -3.338 1.00 0.00 O flip ATOM 332 NE2 GLN A 23 -6.664 -7.779 -2.155 1.00 0.00 N flip ATOM 0 H GLN A 23 -4.416 -3.236 0.201 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.264 -5.417 0.003 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.554 -4.664 -1.724 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.304 -5.316 -0.683 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.708 -7.031 -2.236 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.565 -7.550 -0.798 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.489 -8.459 -1.415 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.524 -7.830 -2.702 1.00 0.00 H new ATOM 341 N GLU A 24 -3.690 -5.657 2.055 1.00 0.00 N ATOM 342 CA GLU A 24 -3.158 -6.414 3.183 1.00 0.00 C ATOM 343 C GLU A 24 -4.012 -6.203 4.431 1.00 0.00 C ATOM 344 O GLU A 24 -3.685 -6.695 5.511 1.00 0.00 O ATOM 345 CB GLU A 24 -1.712 -6.000 3.466 1.00 0.00 C ATOM 346 CG GLU A 24 -0.709 -6.581 2.484 1.00 0.00 C ATOM 347 CD GLU A 24 -0.649 -5.804 1.184 1.00 0.00 C ATOM 348 OE1 GLU A 24 -1.450 -6.109 0.274 1.00 0.00 O ATOM 349 OE2 GLU A 24 0.198 -4.894 1.074 1.00 0.00 O ATOM 0 H GLU A 24 -3.154 -4.823 1.815 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.182 -7.472 2.922 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.643 -4.912 3.442 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.444 -6.314 4.475 1.00 0.00 H new ATOM 0 HG2 GLU A 24 0.280 -6.591 2.943 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.972 -7.617 2.272 1.00 0.00 H new ATOM 356 N LYS A 25 -5.108 -5.470 4.273 1.00 0.00 N ATOM 357 CA LYS A 25 -6.012 -5.195 5.384 1.00 0.00 C ATOM 358 C LYS A 25 -7.353 -5.891 5.180 1.00 0.00 C ATOM 359 O LYS A 25 -8.033 -6.243 6.144 1.00 0.00 O ATOM 360 CB LYS A 25 -6.225 -3.686 5.532 1.00 0.00 C ATOM 361 CG LYS A 25 -4.982 -2.938 5.982 1.00 0.00 C ATOM 362 CD LYS A 25 -4.831 -2.966 7.494 1.00 0.00 C ATOM 363 CE LYS A 25 -3.376 -2.811 7.912 1.00 0.00 C ATOM 364 NZ LYS A 25 -2.606 -4.069 7.713 1.00 0.00 N ATOM 0 H LYS A 25 -5.392 -5.055 3.386 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.557 -5.583 6.295 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.558 -3.279 4.577 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.025 -3.509 6.250 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.101 -3.383 5.519 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.034 -1.904 5.640 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.425 -2.165 7.935 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.224 -3.905 7.883 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.916 -2.008 7.336 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.328 -2.518 8.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.594 -3.884 7.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.931 -4.786 8.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.755 -4.417 6.744 1.00 0.00 H new ATOM 378 N ILE A 26 -7.727 -6.087 3.920 1.00 0.00 N ATOM 379 CA ILE A 26 -8.987 -6.743 3.591 1.00 0.00 C ATOM 380 C ILE A 26 -9.304 -7.855 4.586 1.00 0.00 C ATOM 381 O ILE A 26 -10.338 -7.847 5.254 1.00 0.00 O ATOM 382 CB ILE A 26 -8.958 -7.336 2.170 1.00 0.00 C ATOM 383 CG1 ILE A 26 -9.478 -6.313 1.157 1.00 0.00 C ATOM 384 CG2 ILE A 26 -9.782 -8.614 2.112 1.00 0.00 C ATOM 385 CD1 ILE A 26 -9.095 -6.629 -0.272 1.00 0.00 C ATOM 0 H ILE A 26 -7.176 -5.801 3.111 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.763 -5.979 3.643 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.927 -7.581 1.915 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.564 -6.261 1.230 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -9.093 -5.327 1.418 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.752 -9.021 1.101 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.371 -9.344 2.810 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.814 -8.394 2.384 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.497 -5.862 -0.934 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -8.009 -6.652 -0.361 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.503 -7.600 -0.552 1.00 0.00 H new ATOM 397 N PRO A 27 -8.392 -8.834 4.691 1.00 0.00 N ATOM 398 CA PRO A 27 -8.552 -9.969 5.604 1.00 0.00 C ATOM 399 C PRO A 27 -8.421 -9.559 7.067 1.00 0.00 C ATOM 400 O PRO A 27 -8.903 -10.254 7.961 1.00 0.00 O ATOM 401 CB PRO A 27 -7.408 -10.906 5.207 1.00 0.00 C ATOM 402 CG PRO A 27 -6.379 -10.013 4.605 1.00 0.00 C ATOM 403 CD PRO A 27 -7.137 -8.907 3.925 1.00 0.00 C ATOM 0 HA PRO A 27 -9.540 -10.422 5.523 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.013 -11.438 6.073 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -7.743 -11.660 4.495 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.712 -9.616 5.370 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.759 -10.557 3.892 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.590 -7.965 3.959 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.320 -9.132 2.874 1.00 0.00 H new ATOM 411 N GLU A 28 -7.768 -8.425 7.303 1.00 0.00 N ATOM 412 CA GLU A 28 -7.575 -7.924 8.659 1.00 0.00 C ATOM 413 C GLU A 28 -8.884 -7.391 9.233 1.00 0.00 C ATOM 414 O GLU A 28 -9.129 -7.477 10.438 1.00 0.00 O ATOM 415 CB GLU A 28 -6.513 -6.822 8.672 1.00 0.00 C ATOM 416 CG GLU A 28 -6.247 -6.252 10.055 1.00 0.00 C ATOM 417 CD GLU A 28 -5.254 -5.105 10.033 1.00 0.00 C ATOM 418 OE1 GLU A 28 -4.037 -5.376 9.960 1.00 0.00 O ATOM 419 OE2 GLU A 28 -5.696 -3.938 10.086 1.00 0.00 O ATOM 0 H GLU A 28 -7.364 -7.837 6.574 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.237 -8.753 9.281 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.583 -7.220 8.267 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.829 -6.016 8.010 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -7.186 -5.907 10.488 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -5.869 -7.043 10.703 1.00 0.00 H new ATOM 426 N LEU A 29 -9.724 -6.840 8.363 1.00 0.00 N ATOM 427 CA LEU A 29 -11.009 -6.292 8.783 1.00 0.00 C ATOM 428 C LEU A 29 -12.064 -7.390 8.880 1.00 0.00 C ATOM 429 O LEU A 29 -12.895 -7.386 9.788 1.00 0.00 O ATOM 430 CB LEU A 29 -11.471 -5.212 7.802 1.00 0.00 C ATOM 431 CG LEU A 29 -10.649 -3.922 7.789 1.00 0.00 C ATOM 432 CD1 LEU A 29 -11.026 -3.061 6.594 1.00 0.00 C ATOM 433 CD2 LEU A 29 -10.845 -3.153 9.088 1.00 0.00 C ATOM 0 H LEU A 29 -9.538 -6.761 7.363 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.881 -5.848 9.770 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -11.463 -5.634 6.797 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.506 -4.958 8.033 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.595 -4.185 7.702 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -10.431 -2.148 6.601 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.834 -3.612 5.673 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -12.084 -2.805 6.649 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.253 -2.238 9.062 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.899 -2.900 9.206 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -10.524 -3.769 9.928 1.00 0.00 H new ATOM 445 N ARG A 30 -12.022 -8.329 7.941 1.00 0.00 N ATOM 446 CA ARG A 30 -12.973 -9.433 7.922 1.00 0.00 C ATOM 447 C ARG A 30 -13.097 -10.068 9.304 1.00 0.00 C ATOM 448 O ARG A 30 -14.201 -10.282 9.803 1.00 0.00 O ATOM 449 CB ARG A 30 -12.541 -10.488 6.901 1.00 0.00 C ATOM 450 CG ARG A 30 -12.943 -10.155 5.474 1.00 0.00 C ATOM 451 CD ARG A 30 -12.351 -11.144 4.482 1.00 0.00 C ATOM 452 NE ARG A 30 -13.143 -12.368 4.390 1.00 0.00 N ATOM 453 CZ ARG A 30 -14.362 -12.417 3.865 1.00 0.00 C ATOM 454 NH1 ARG A 30 -14.925 -11.315 3.386 1.00 0.00 N ATOM 455 NH2 ARG A 30 -15.020 -13.567 3.816 1.00 0.00 N ATOM 0 H ARG A 30 -11.339 -8.347 7.183 1.00 0.00 H new ATOM 0 HA ARG A 30 -13.947 -9.036 7.635 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.458 -10.604 6.947 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -12.976 -11.448 7.177 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.030 -10.161 5.390 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.610 -9.147 5.227 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.289 -10.678 3.499 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.333 -11.393 4.782 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.738 -13.233 4.749 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.422 -10.429 3.421 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -15.861 -11.354 2.983 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -14.590 -14.417 4.182 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -15.956 -13.602 3.412 1.00 0.00 H new ATOM 469 N ARG A 31 -11.956 -10.368 9.916 1.00 0.00 N ATOM 470 CA ARG A 31 -11.937 -10.979 11.240 1.00 0.00 C ATOM 471 C ARG A 31 -12.451 -10.006 12.296 1.00 0.00 C ATOM 472 O ARG A 31 -13.149 -10.401 13.230 1.00 0.00 O ATOM 473 CB ARG A 31 -10.519 -11.433 11.595 1.00 0.00 C ATOM 474 CG ARG A 31 -9.506 -10.300 11.617 1.00 0.00 C ATOM 475 CD ARG A 31 -8.108 -10.808 11.936 1.00 0.00 C ATOM 476 NE ARG A 31 -7.404 -11.262 10.739 1.00 0.00 N ATOM 477 CZ ARG A 31 -6.104 -11.535 10.710 1.00 0.00 C ATOM 478 NH1 ARG A 31 -5.371 -11.404 11.808 1.00 0.00 N ATOM 479 NH2 ARG A 31 -5.536 -11.941 9.583 1.00 0.00 N ATOM 0 H ARG A 31 -11.033 -10.198 9.516 1.00 0.00 H new ATOM 0 HA ARG A 31 -12.595 -11.848 11.221 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.535 -11.915 12.573 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.196 -12.184 10.875 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.500 -9.797 10.650 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.803 -9.559 12.359 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.534 -10.014 12.415 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.175 -11.629 12.650 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.940 -11.376 9.879 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.805 -11.093 12.677 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.373 -11.614 11.783 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.097 -12.044 8.737 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.538 -12.150 9.562 1.00 0.00 H new ATOM 493 N ARG A 32 -12.101 -8.734 12.142 1.00 0.00 N ATOM 494 CA ARG A 32 -12.526 -7.704 13.082 1.00 0.00 C ATOM 495 C ARG A 32 -14.044 -7.696 13.229 1.00 0.00 C ATOM 496 O ARG A 32 -14.571 -7.530 14.329 1.00 0.00 O ATOM 497 CB ARG A 32 -12.039 -6.330 12.621 1.00 0.00 C ATOM 498 CG ARG A 32 -10.593 -6.041 12.986 1.00 0.00 C ATOM 499 CD ARG A 32 -10.354 -4.553 13.187 1.00 0.00 C ATOM 500 NE ARG A 32 -10.642 -4.132 14.555 1.00 0.00 N ATOM 501 CZ ARG A 32 -9.886 -4.457 15.598 1.00 0.00 C ATOM 502 NH1 ARG A 32 -8.803 -5.202 15.429 1.00 0.00 N ATOM 503 NH2 ARG A 32 -10.213 -4.036 16.814 1.00 0.00 N ATOM 0 H ARG A 32 -11.523 -8.391 11.374 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.086 -7.930 14.053 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.153 -6.258 11.539 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.676 -5.562 13.060 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.333 -6.578 13.898 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.937 -6.413 12.199 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.318 -4.317 12.946 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.979 -3.989 12.495 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.468 -3.557 14.719 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -8.548 -5.527 14.496 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.224 -5.450 16.231 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.046 -3.462 16.948 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.632 -4.286 17.614 1.00 0.00 H new ATOM 517 N GLY A 33 -14.743 -7.874 12.113 1.00 0.00 N ATOM 518 CA GLY A 33 -16.194 -7.882 12.138 1.00 0.00 C ATOM 519 C GLY A 33 -16.796 -6.779 11.291 1.00 0.00 C ATOM 520 O GLY A 33 -17.723 -6.090 11.721 1.00 0.00 O ATOM 0 H GLY A 33 -14.330 -8.013 11.191 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.555 -8.847 11.782 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.537 -7.774 13.167 1.00 0.00 H new ATOM 524 N LEU A 34 -16.267 -6.607 10.085 1.00 0.00 N ATOM 525 CA LEU A 34 -16.757 -5.577 9.174 1.00 0.00 C ATOM 526 C LEU A 34 -17.069 -6.166 7.802 1.00 0.00 C ATOM 527 O LEU A 34 -16.377 -7.058 7.311 1.00 0.00 O ATOM 528 CB LEU A 34 -15.725 -4.456 9.038 1.00 0.00 C ATOM 529 CG LEU A 34 -15.499 -3.595 10.281 1.00 0.00 C ATOM 530 CD1 LEU A 34 -14.261 -2.730 10.114 1.00 0.00 C ATOM 531 CD2 LEU A 34 -16.722 -2.733 10.560 1.00 0.00 C ATOM 0 H LEU A 34 -15.499 -7.167 9.715 1.00 0.00 H new ATOM 0 HA LEU A 34 -17.677 -5.167 9.590 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -14.772 -4.900 8.750 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -16.032 -3.804 8.220 1.00 0.00 H new ATOM 0 HG LEU A 34 -15.341 -4.255 11.134 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -14.117 -2.124 11.009 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.390 -3.367 9.963 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.387 -2.077 9.250 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -16.545 -2.126 11.448 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -16.910 -2.081 9.707 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -17.588 -3.373 10.725 1.00 0.00 H new ATOM 543 N PRO A 35 -18.134 -5.656 7.167 1.00 0.00 N ATOM 544 CA PRO A 35 -18.561 -6.114 5.842 1.00 0.00 C ATOM 545 C PRO A 35 -17.586 -5.703 4.744 1.00 0.00 C ATOM 546 O PRO A 35 -17.762 -4.668 4.099 1.00 0.00 O ATOM 547 CB PRO A 35 -19.912 -5.422 5.645 1.00 0.00 C ATOM 548 CG PRO A 35 -19.845 -4.209 6.507 1.00 0.00 C ATOM 549 CD PRO A 35 -19.004 -4.590 7.694 1.00 0.00 C ATOM 0 HA PRO A 35 -18.612 -7.201 5.784 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -20.072 -5.157 4.600 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -20.736 -6.072 5.939 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -19.402 -3.371 5.968 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -20.842 -3.897 6.819 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -18.424 -3.744 8.064 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -19.616 -4.944 8.523 1.00 0.00 H new ATOM 557 N VAL A 36 -16.558 -6.517 4.536 1.00 0.00 N ATOM 558 CA VAL A 36 -15.555 -6.238 3.514 1.00 0.00 C ATOM 559 C VAL A 36 -15.305 -7.462 2.641 1.00 0.00 C ATOM 560 O VAL A 36 -14.965 -8.535 3.140 1.00 0.00 O ATOM 561 CB VAL A 36 -14.222 -5.790 4.144 1.00 0.00 C ATOM 562 CG1 VAL A 36 -14.219 -4.286 4.371 1.00 0.00 C ATOM 563 CG2 VAL A 36 -13.971 -6.535 5.447 1.00 0.00 C ATOM 0 H VAL A 36 -16.397 -7.376 5.061 1.00 0.00 H new ATOM 0 HA VAL A 36 -15.948 -5.429 2.897 1.00 0.00 H new ATOM 0 HB VAL A 36 -13.414 -6.031 3.453 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -13.270 -3.987 4.816 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -14.350 -3.774 3.418 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -15.035 -4.018 5.042 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -13.025 -6.206 5.878 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.780 -6.327 6.147 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -13.927 -7.606 5.251 1.00 0.00 H new ATOM 573 N ALA A 37 -15.476 -7.294 1.334 1.00 0.00 N ATOM 574 CA ALA A 37 -15.267 -8.385 0.389 1.00 0.00 C ATOM 575 C ALA A 37 -14.125 -8.068 -0.571 1.00 0.00 C ATOM 576 O ALA A 37 -13.431 -8.969 -1.043 1.00 0.00 O ATOM 577 CB ALA A 37 -16.546 -8.666 -0.385 1.00 0.00 C ATOM 0 H ALA A 37 -15.759 -6.413 0.905 1.00 0.00 H new ATOM 0 HA ALA A 37 -14.995 -9.276 0.955 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -16.375 -9.483 -1.086 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.338 -8.945 0.310 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -16.843 -7.772 -0.934 1.00 0.00 H new ATOM 583 N ARG A 38 -13.935 -6.783 -0.854 1.00 0.00 N ATOM 584 CA ARG A 38 -12.878 -6.349 -1.759 1.00 0.00 C ATOM 585 C ARG A 38 -12.185 -5.100 -1.225 1.00 0.00 C ATOM 586 O ARG A 38 -12.606 -4.524 -0.222 1.00 0.00 O ATOM 587 CB ARG A 38 -13.451 -6.072 -3.151 1.00 0.00 C ATOM 588 CG ARG A 38 -14.397 -4.885 -3.194 1.00 0.00 C ATOM 589 CD ARG A 38 -14.983 -4.688 -4.584 1.00 0.00 C ATOM 590 NE ARG A 38 -13.989 -4.188 -5.530 1.00 0.00 N ATOM 591 CZ ARG A 38 -13.148 -4.971 -6.195 1.00 0.00 C ATOM 592 NH1 ARG A 38 -13.180 -6.284 -6.019 1.00 0.00 N ATOM 593 NH2 ARG A 38 -12.272 -4.441 -7.040 1.00 0.00 N ATOM 0 H ARG A 38 -14.499 -6.025 -0.470 1.00 0.00 H new ATOM 0 HA ARG A 38 -12.142 -7.150 -1.829 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.629 -5.896 -3.845 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -13.979 -6.959 -3.501 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -15.203 -5.035 -2.476 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -13.865 -3.983 -2.891 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -15.384 -5.635 -4.946 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -15.817 -3.988 -4.530 1.00 0.00 H new ATOM 0 HE ARG A 38 -13.938 -3.182 -5.689 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -13.852 -6.696 -5.371 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -12.533 -6.883 -6.531 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -12.244 -3.431 -7.179 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -11.627 -5.044 -7.550 1.00 0.00 H new ATOM 607 N VAL A 39 -11.118 -4.686 -1.901 1.00 0.00 N ATOM 608 CA VAL A 39 -10.365 -3.505 -1.495 1.00 0.00 C ATOM 609 C VAL A 39 -11.264 -2.275 -1.437 1.00 0.00 C ATOM 610 O VAL A 39 -11.215 -1.504 -0.479 1.00 0.00 O ATOM 611 CB VAL A 39 -9.195 -3.227 -2.457 1.00 0.00 C ATOM 612 CG1 VAL A 39 -8.437 -1.979 -2.030 1.00 0.00 C ATOM 613 CG2 VAL A 39 -8.265 -4.428 -2.527 1.00 0.00 C ATOM 0 H VAL A 39 -10.755 -5.151 -2.733 1.00 0.00 H new ATOM 0 HA VAL A 39 -9.967 -3.709 -0.501 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.601 -3.053 -3.453 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.614 -1.799 -2.722 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -9.112 -1.123 -2.038 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.041 -2.120 -1.024 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.444 -4.213 -3.211 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.865 -4.637 -1.535 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.818 -5.296 -2.885 1.00 0.00 H new ATOM 623 N ALA A 40 -12.084 -2.098 -2.467 1.00 0.00 N ATOM 624 CA ALA A 40 -12.996 -0.963 -2.531 1.00 0.00 C ATOM 625 C ALA A 40 -13.831 -0.857 -1.260 1.00 0.00 C ATOM 626 O ALA A 40 -14.173 0.243 -0.821 1.00 0.00 O ATOM 627 CB ALA A 40 -13.901 -1.081 -3.750 1.00 0.00 C ATOM 0 H ALA A 40 -12.136 -2.726 -3.269 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.400 -0.055 -2.620 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -14.577 -0.227 -3.785 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -13.293 -1.100 -4.654 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -14.482 -2.001 -3.684 1.00 0.00 H new ATOM 633 N ASP A 41 -14.155 -2.003 -0.672 1.00 0.00 N ATOM 634 CA ASP A 41 -14.949 -2.038 0.550 1.00 0.00 C ATOM 635 C ASP A 41 -14.098 -1.670 1.762 1.00 0.00 C ATOM 636 O ASP A 41 -14.557 -0.971 2.664 1.00 0.00 O ATOM 637 CB ASP A 41 -15.564 -3.424 0.744 1.00 0.00 C ATOM 638 CG ASP A 41 -16.862 -3.595 -0.020 1.00 0.00 C ATOM 639 OD1 ASP A 41 -17.658 -2.633 -0.061 1.00 0.00 O ATOM 640 OD2 ASP A 41 -17.082 -4.690 -0.578 1.00 0.00 O ATOM 0 H ASP A 41 -13.880 -2.921 -1.022 1.00 0.00 H new ATOM 0 HA ASP A 41 -15.750 -1.304 0.455 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -14.852 -4.183 0.419 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -15.746 -3.592 1.805 1.00 0.00 H new ATOM 645 N ALA A 42 -12.858 -2.148 1.774 1.00 0.00 N ATOM 646 CA ALA A 42 -11.943 -1.869 2.874 1.00 0.00 C ATOM 647 C ALA A 42 -11.237 -0.533 2.675 1.00 0.00 C ATOM 648 O ALA A 42 -10.372 -0.154 3.465 1.00 0.00 O ATOM 649 CB ALA A 42 -10.925 -2.992 3.012 1.00 0.00 C ATOM 0 H ALA A 42 -12.464 -2.730 1.035 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.526 -1.808 3.793 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -10.248 -2.770 3.837 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.443 -3.930 3.210 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.354 -3.081 2.088 1.00 0.00 H new ATOM 655 N ILE A 43 -11.610 0.177 1.616 1.00 0.00 N ATOM 656 CA ILE A 43 -11.012 1.471 1.313 1.00 0.00 C ATOM 657 C ILE A 43 -11.258 2.467 2.441 1.00 0.00 C ATOM 658 O ILE A 43 -10.328 3.015 3.034 1.00 0.00 O ATOM 659 CB ILE A 43 -11.563 2.053 -0.001 1.00 0.00 C ATOM 660 CG1 ILE A 43 -10.698 1.611 -1.183 1.00 0.00 C ATOM 661 CG2 ILE A 43 -11.626 3.572 0.077 1.00 0.00 C ATOM 662 CD1 ILE A 43 -11.104 2.239 -2.498 1.00 0.00 C ATOM 0 H ILE A 43 -12.325 -0.123 0.953 1.00 0.00 H new ATOM 0 HA ILE A 43 -9.940 1.306 1.205 1.00 0.00 H new ATOM 0 HB ILE A 43 -12.574 1.674 -0.153 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.658 1.862 -0.976 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -10.751 0.526 -1.276 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -12.018 3.968 -0.860 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -12.280 3.867 0.898 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -10.626 3.969 0.249 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.448 1.880 -3.291 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -12.134 1.967 -2.729 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -11.024 3.323 -2.424 1.00 0.00 H new ATOM 674 N PRO A 44 -12.542 2.708 2.748 1.00 0.00 N ATOM 675 CA PRO A 44 -12.942 3.638 3.807 1.00 0.00 C ATOM 676 C PRO A 44 -12.608 3.109 5.198 1.00 0.00 C ATOM 677 O PRO A 44 -12.266 3.877 6.099 1.00 0.00 O ATOM 678 CB PRO A 44 -14.458 3.750 3.628 1.00 0.00 C ATOM 679 CG PRO A 44 -14.856 2.476 2.966 1.00 0.00 C ATOM 680 CD PRO A 44 -13.701 2.091 2.082 1.00 0.00 C ATOM 0 HA PRO A 44 -12.419 4.591 3.731 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -14.962 3.872 4.587 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -14.722 4.613 3.017 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -15.059 1.700 3.704 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.767 2.607 2.383 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -13.594 1.009 2.009 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.829 2.467 1.067 1.00 0.00 H new ATOM 688 N TYR A 45 -12.708 1.795 5.366 1.00 0.00 N ATOM 689 CA TYR A 45 -12.418 1.165 6.649 1.00 0.00 C ATOM 690 C TYR A 45 -10.917 1.150 6.922 1.00 0.00 C ATOM 691 O TYR A 45 -10.464 0.613 7.933 1.00 0.00 O ATOM 692 CB TYR A 45 -12.967 -0.262 6.674 1.00 0.00 C ATOM 693 CG TYR A 45 -14.453 -0.345 6.407 1.00 0.00 C ATOM 694 CD1 TYR A 45 -15.354 0.414 7.143 1.00 0.00 C ATOM 695 CD2 TYR A 45 -14.955 -1.183 5.420 1.00 0.00 C ATOM 696 CE1 TYR A 45 -16.712 0.341 6.903 1.00 0.00 C ATOM 697 CE2 TYR A 45 -16.312 -1.261 5.171 1.00 0.00 C ATOM 698 CZ TYR A 45 -17.187 -0.498 5.916 1.00 0.00 C ATOM 699 OH TYR A 45 -18.539 -0.572 5.674 1.00 0.00 O ATOM 0 H TYR A 45 -12.987 1.146 4.631 1.00 0.00 H new ATOM 0 HA TYR A 45 -12.904 1.749 7.431 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -12.439 -0.858 5.930 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -12.756 -0.706 7.647 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -14.986 1.072 7.916 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -14.273 -1.784 4.837 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -17.399 0.938 7.485 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -16.685 -1.916 4.397 1.00 0.00 H new ATOM 0 HH TYR A 45 -18.707 -1.208 4.947 1.00 0.00 H new ATOM 709 N CYS A 46 -10.152 1.742 6.012 1.00 0.00 N ATOM 710 CA CYS A 46 -8.701 1.799 6.153 1.00 0.00 C ATOM 711 C CYS A 46 -8.195 3.229 6.006 1.00 0.00 C ATOM 712 O CYS A 46 -7.194 3.610 6.614 1.00 0.00 O ATOM 713 CB CYS A 46 -8.032 0.899 5.113 1.00 0.00 C ATOM 714 SG CYS A 46 -7.898 -0.834 5.611 1.00 0.00 S ATOM 0 H CYS A 46 -10.512 2.189 5.169 1.00 0.00 H new ATOM 0 HA CYS A 46 -8.444 1.444 7.151 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -8.597 0.956 4.182 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -7.034 1.284 4.904 1.00 0.00 H new ATOM 0 HG CYS A 46 -7.941 -1.593 4.557 1.00 0.00 H new ATOM 720 N SER A 47 -8.893 4.018 5.195 1.00 0.00 N ATOM 721 CA SER A 47 -8.511 5.406 4.964 1.00 0.00 C ATOM 722 C SER A 47 -7.965 6.039 6.241 1.00 0.00 C ATOM 723 O SER A 47 -7.020 6.828 6.201 1.00 0.00 O ATOM 724 CB SER A 47 -9.710 6.210 4.458 1.00 0.00 C ATOM 725 OG SER A 47 -9.410 7.593 4.398 1.00 0.00 O ATOM 0 H SER A 47 -9.726 3.720 4.687 1.00 0.00 H new ATOM 0 HA SER A 47 -7.727 5.419 4.207 1.00 0.00 H new ATOM 0 HB2 SER A 47 -9.998 5.854 3.469 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.564 6.048 5.116 1.00 0.00 H new ATOM 0 HG SER A 47 -10.192 8.084 4.070 1.00 0.00 H new ATOM 731 N SER A 48 -8.565 5.686 7.373 1.00 0.00 N ATOM 732 CA SER A 48 -8.142 6.221 8.661 1.00 0.00 C ATOM 733 C SER A 48 -6.787 5.650 9.068 1.00 0.00 C ATOM 734 O SER A 48 -5.885 6.386 9.470 1.00 0.00 O ATOM 735 CB SER A 48 -9.184 5.906 9.736 1.00 0.00 C ATOM 736 OG SER A 48 -9.524 4.531 9.729 1.00 0.00 O ATOM 0 H SER A 48 -9.346 5.032 7.424 1.00 0.00 H new ATOM 0 HA SER A 48 -8.047 7.302 8.563 1.00 0.00 H new ATOM 0 HB2 SER A 48 -8.795 6.183 10.716 1.00 0.00 H new ATOM 0 HB3 SER A 48 -10.078 6.506 9.567 1.00 0.00 H new ATOM 0 HG SER A 48 -10.190 4.355 10.426 1.00 0.00 H new ATOM 742 N ASP A 49 -6.651 4.332 8.962 1.00 0.00 N ATOM 743 CA ASP A 49 -5.407 3.661 9.318 1.00 0.00 C ATOM 744 C ASP A 49 -4.266 4.112 8.410 1.00 0.00 C ATOM 745 O ASP A 49 -3.120 4.217 8.844 1.00 0.00 O ATOM 746 CB ASP A 49 -5.577 2.144 9.226 1.00 0.00 C ATOM 747 CG ASP A 49 -6.157 1.548 10.494 1.00 0.00 C ATOM 748 OD1 ASP A 49 -7.392 1.610 10.667 1.00 0.00 O ATOM 749 OD2 ASP A 49 -5.376 1.021 11.314 1.00 0.00 O ATOM 0 H ASP A 49 -7.387 3.708 8.632 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.159 3.931 10.345 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.228 1.905 8.385 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -4.610 1.685 9.022 1.00 0.00 H new ATOM 754 N TRP A 50 -4.590 4.377 7.149 1.00 0.00 N ATOM 755 CA TRP A 50 -3.593 4.817 6.180 1.00 0.00 C ATOM 756 C TRP A 50 -2.999 6.162 6.583 1.00 0.00 C ATOM 757 O TRP A 50 -1.793 6.376 6.469 1.00 0.00 O ATOM 758 CB TRP A 50 -4.214 4.916 4.787 1.00 0.00 C ATOM 759 CG TRP A 50 -3.260 5.416 3.745 1.00 0.00 C ATOM 760 CD1 TRP A 50 -3.284 6.636 3.130 1.00 0.00 C ATOM 761 CD2 TRP A 50 -2.144 4.709 3.196 1.00 0.00 C ATOM 762 NE1 TRP A 50 -2.250 6.728 2.231 1.00 0.00 N ATOM 763 CE2 TRP A 50 -1.534 5.559 2.253 1.00 0.00 C ATOM 764 CE3 TRP A 50 -1.598 3.440 3.409 1.00 0.00 C ATOM 765 CZ2 TRP A 50 -0.409 5.180 1.526 1.00 0.00 C ATOM 766 CZ3 TRP A 50 -0.481 3.065 2.687 1.00 0.00 C ATOM 767 CH2 TRP A 50 0.104 3.933 1.756 1.00 0.00 C ATOM 0 H TRP A 50 -5.535 4.295 6.774 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.791 4.079 6.160 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -4.582 3.934 4.491 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -5.077 5.581 4.828 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -4.009 7.413 3.322 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -2.047 7.536 1.642 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -2.041 2.764 4.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 0.043 5.847 0.806 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -0.052 2.086 2.843 1.00 0.00 H new ATOM 0 HH2 TRP A 50 0.978 3.611 1.209 1.00 0.00 H new ATOM 778 N ALA A 51 -3.853 7.064 7.055 1.00 0.00 N ATOM 779 CA ALA A 51 -3.411 8.387 7.477 1.00 0.00 C ATOM 780 C ALA A 51 -2.534 8.302 8.722 1.00 0.00 C ATOM 781 O ALA A 51 -1.936 9.294 9.140 1.00 0.00 O ATOM 782 CB ALA A 51 -4.611 9.287 7.733 1.00 0.00 C ATOM 0 H ALA A 51 -4.855 6.902 7.155 1.00 0.00 H new ATOM 0 HA ALA A 51 -2.813 8.817 6.673 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.266 10.272 8.048 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.196 9.382 6.818 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.231 8.852 8.517 1.00 0.00 H new ATOM 788 N LEU A 52 -2.463 7.114 9.310 1.00 0.00 N ATOM 789 CA LEU A 52 -1.660 6.899 10.509 1.00 0.00 C ATOM 790 C LEU A 52 -0.248 6.454 10.145 1.00 0.00 C ATOM 791 O LEU A 52 0.695 6.651 10.913 1.00 0.00 O ATOM 792 CB LEU A 52 -2.320 5.854 11.409 1.00 0.00 C ATOM 793 CG LEU A 52 -3.656 6.256 12.037 1.00 0.00 C ATOM 794 CD1 LEU A 52 -4.180 5.145 12.932 1.00 0.00 C ATOM 795 CD2 LEU A 52 -3.508 7.551 12.821 1.00 0.00 C ATOM 0 H LEU A 52 -2.952 6.283 8.976 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.596 7.844 11.048 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.474 4.946 10.825 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.625 5.603 12.211 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.378 6.420 11.237 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.131 5.449 13.370 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.325 4.240 12.342 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.461 4.948 13.727 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.468 7.822 13.261 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.772 7.415 13.613 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.178 8.346 12.152 1.00 0.00 H new ATOM 807 N LEU A 53 -0.107 5.855 8.968 1.00 0.00 N ATOM 808 CA LEU A 53 1.193 5.384 8.500 1.00 0.00 C ATOM 809 C LEU A 53 2.178 6.540 8.372 1.00 0.00 C ATOM 810 O LEU A 53 1.781 7.703 8.305 1.00 0.00 O ATOM 811 CB LEU A 53 1.045 4.674 7.153 1.00 0.00 C ATOM 812 CG LEU A 53 0.651 3.197 7.212 1.00 0.00 C ATOM 813 CD1 LEU A 53 0.113 2.734 5.866 1.00 0.00 C ATOM 814 CD2 LEU A 53 1.837 2.344 7.637 1.00 0.00 C ATOM 0 H LEU A 53 -0.876 5.684 8.320 1.00 0.00 H new ATOM 0 HA LEU A 53 1.582 4.680 9.235 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.297 5.206 6.565 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.990 4.756 6.616 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.138 3.081 7.955 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -0.162 1.681 5.927 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.765 3.324 5.603 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.880 2.865 5.103 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.537 1.297 7.673 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.648 2.465 6.919 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.176 2.659 8.624 1.00 0.00 H new ATOM 826 N ARG A 54 3.465 6.213 8.337 1.00 0.00 N ATOM 827 CA ARG A 54 4.509 7.225 8.216 1.00 0.00 C ATOM 828 C ARG A 54 5.007 7.323 6.778 1.00 0.00 C ATOM 829 O ARG A 54 4.862 6.384 5.995 1.00 0.00 O ATOM 830 CB ARG A 54 5.675 6.900 9.150 1.00 0.00 C ATOM 831 CG ARG A 54 5.246 6.578 10.572 1.00 0.00 C ATOM 832 CD ARG A 54 6.316 6.968 11.579 1.00 0.00 C ATOM 833 NE ARG A 54 6.463 8.418 11.686 1.00 0.00 N ATOM 834 CZ ARG A 54 5.663 9.186 12.420 1.00 0.00 C ATOM 835 NH1 ARG A 54 4.667 8.645 13.107 1.00 0.00 N ATOM 836 NH2 ARG A 54 5.861 10.496 12.467 1.00 0.00 N ATOM 0 H ARG A 54 3.811 5.255 8.391 1.00 0.00 H new ATOM 0 HA ARG A 54 4.082 8.187 8.501 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.228 6.052 8.746 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.361 7.747 9.170 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.320 7.105 10.802 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.036 5.512 10.657 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.062 6.556 12.556 1.00 0.00 H new ATOM 0 HD3 ARG A 54 7.269 6.528 11.285 1.00 0.00 H new ATOM 0 HE ARG A 54 7.220 8.865 11.170 1.00 0.00 H new ATOM 0 HH11 ARG A 54 4.513 7.637 13.074 1.00 0.00 H new ATOM 0 HH12 ARG A 54 4.055 9.236 13.669 1.00 0.00 H new ATOM 0 HH21 ARG A 54 6.627 10.915 11.940 1.00 0.00 H new ATOM 0 HH22 ARG A 54 5.247 11.085 13.030 1.00 0.00 H new ATOM 850 N GLU A 55 5.593 8.466 6.436 1.00 0.00 N ATOM 851 CA GLU A 55 6.111 8.686 5.091 1.00 0.00 C ATOM 852 C GLU A 55 6.934 7.489 4.622 1.00 0.00 C ATOM 853 O GLU A 55 6.810 7.047 3.480 1.00 0.00 O ATOM 854 CB GLU A 55 6.967 9.954 5.051 1.00 0.00 C ATOM 855 CG GLU A 55 6.173 11.215 4.753 1.00 0.00 C ATOM 856 CD GLU A 55 5.538 11.811 5.994 1.00 0.00 C ATOM 857 OE1 GLU A 55 4.529 11.252 6.473 1.00 0.00 O ATOM 858 OE2 GLU A 55 6.051 12.837 6.488 1.00 0.00 O ATOM 0 H GLU A 55 5.721 9.254 7.071 1.00 0.00 H new ATOM 0 HA GLU A 55 5.262 8.808 4.418 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.473 10.071 6.009 1.00 0.00 H new ATOM 0 HB3 GLU A 55 7.742 9.835 4.294 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.830 11.954 4.295 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.395 10.986 4.025 1.00 0.00 H new ATOM 865 N GLU A 56 7.773 6.971 5.512 1.00 0.00 N ATOM 866 CA GLU A 56 8.618 5.826 5.189 1.00 0.00 C ATOM 867 C GLU A 56 7.772 4.632 4.754 1.00 0.00 C ATOM 868 O GLU A 56 8.076 3.972 3.761 1.00 0.00 O ATOM 869 CB GLU A 56 9.479 5.443 6.393 1.00 0.00 C ATOM 870 CG GLU A 56 10.498 6.504 6.775 1.00 0.00 C ATOM 871 CD GLU A 56 11.709 6.504 5.862 1.00 0.00 C ATOM 872 OE1 GLU A 56 12.659 5.743 6.137 1.00 0.00 O ATOM 873 OE2 GLU A 56 11.705 7.268 4.874 1.00 0.00 O ATOM 0 H GLU A 56 7.887 7.325 6.462 1.00 0.00 H new ATOM 0 HA GLU A 56 9.269 6.109 4.362 1.00 0.00 H new ATOM 0 HB2 GLU A 56 8.830 5.251 7.247 1.00 0.00 H new ATOM 0 HB3 GLU A 56 10.001 4.512 6.174 1.00 0.00 H new ATOM 0 HG2 GLU A 56 10.024 7.485 6.744 1.00 0.00 H new ATOM 0 HG3 GLU A 56 10.822 6.338 7.802 1.00 0.00 H new ATOM 880 N GLU A 57 6.710 4.361 5.507 1.00 0.00 N ATOM 881 CA GLU A 57 5.822 3.246 5.201 1.00 0.00 C ATOM 882 C GLU A 57 5.160 3.436 3.839 1.00 0.00 C ATOM 883 O GLU A 57 5.245 2.569 2.968 1.00 0.00 O ATOM 884 CB GLU A 57 4.750 3.105 6.285 1.00 0.00 C ATOM 885 CG GLU A 57 5.313 3.075 7.695 1.00 0.00 C ATOM 886 CD GLU A 57 5.666 1.673 8.153 1.00 0.00 C ATOM 887 OE1 GLU A 57 4.922 0.731 7.804 1.00 0.00 O ATOM 888 OE2 GLU A 57 6.683 1.517 8.860 1.00 0.00 O ATOM 0 H GLU A 57 6.444 4.898 6.332 1.00 0.00 H new ATOM 0 HA GLU A 57 6.421 2.336 5.172 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.048 3.935 6.200 1.00 0.00 H new ATOM 0 HB3 GLU A 57 4.185 2.190 6.109 1.00 0.00 H new ATOM 0 HG2 GLU A 57 6.203 3.703 7.740 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.584 3.505 8.382 1.00 0.00 H new ATOM 895 N LYS A 58 4.501 4.575 3.661 1.00 0.00 N ATOM 896 CA LYS A 58 3.826 4.882 2.406 1.00 0.00 C ATOM 897 C LYS A 58 4.763 4.681 1.220 1.00 0.00 C ATOM 898 O LYS A 58 4.394 4.055 0.225 1.00 0.00 O ATOM 899 CB LYS A 58 3.306 6.322 2.421 1.00 0.00 C ATOM 900 CG LYS A 58 2.488 6.661 3.653 1.00 0.00 C ATOM 901 CD LYS A 58 1.642 7.905 3.437 1.00 0.00 C ATOM 902 CE LYS A 58 0.658 8.115 4.577 1.00 0.00 C ATOM 903 NZ LYS A 58 1.256 8.909 5.686 1.00 0.00 N ATOM 0 H LYS A 58 4.420 5.302 4.371 1.00 0.00 H new ATOM 0 HA LYS A 58 2.983 4.199 2.300 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.153 7.006 2.358 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.696 6.488 1.533 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.842 5.820 3.904 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.154 6.816 4.502 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.291 8.777 3.350 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.098 7.817 2.497 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.229 8.626 4.202 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.332 7.147 4.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.340 8.313 6.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 2.199 9.244 5.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 0.647 9.726 5.896 1.00 0.00 H new ATOM 917 N GLU A 59 5.976 5.211 1.332 1.00 0.00 N ATOM 918 CA GLU A 59 6.965 5.088 0.269 1.00 0.00 C ATOM 919 C GLU A 59 7.285 3.623 -0.010 1.00 0.00 C ATOM 920 O GLU A 59 7.385 3.205 -1.164 1.00 0.00 O ATOM 921 CB GLU A 59 8.245 5.839 0.643 1.00 0.00 C ATOM 922 CG GLU A 59 9.165 6.099 -0.539 1.00 0.00 C ATOM 923 CD GLU A 59 10.152 7.220 -0.274 1.00 0.00 C ATOM 924 OE1 GLU A 59 9.751 8.399 -0.373 1.00 0.00 O ATOM 925 OE2 GLU A 59 11.324 6.919 0.033 1.00 0.00 O ATOM 0 H GLU A 59 6.298 5.730 2.149 1.00 0.00 H new ATOM 0 HA GLU A 59 6.545 5.529 -0.635 1.00 0.00 H new ATOM 0 HB2 GLU A 59 7.977 6.791 1.101 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.787 5.265 1.395 1.00 0.00 H new ATOM 0 HG2 GLU A 59 9.712 5.187 -0.776 1.00 0.00 H new ATOM 0 HG3 GLU A 59 8.565 6.348 -1.414 1.00 0.00 H new ATOM 932 N LYS A 60 7.444 2.845 1.056 1.00 0.00 N ATOM 933 CA LYS A 60 7.752 1.425 0.929 1.00 0.00 C ATOM 934 C LYS A 60 6.681 0.707 0.114 1.00 0.00 C ATOM 935 O LYS A 60 6.990 -0.033 -0.819 1.00 0.00 O ATOM 936 CB LYS A 60 7.871 0.783 2.313 1.00 0.00 C ATOM 937 CG LYS A 60 7.766 -0.733 2.291 1.00 0.00 C ATOM 938 CD LYS A 60 7.659 -1.305 3.694 1.00 0.00 C ATOM 939 CE LYS A 60 6.228 -1.258 4.207 1.00 0.00 C ATOM 940 NZ LYS A 60 6.136 -1.670 5.636 1.00 0.00 N ATOM 0 H LYS A 60 7.365 3.174 2.018 1.00 0.00 H new ATOM 0 HA LYS A 60 8.705 1.330 0.408 1.00 0.00 H new ATOM 0 HB2 LYS A 60 8.826 1.066 2.755 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.090 1.184 2.959 1.00 0.00 H new ATOM 0 HG2 LYS A 60 6.894 -1.030 1.709 1.00 0.00 H new ATOM 0 HG3 LYS A 60 8.640 -1.152 1.792 1.00 0.00 H new ATOM 0 HD2 LYS A 60 8.014 -2.336 3.696 1.00 0.00 H new ATOM 0 HD3 LYS A 60 8.307 -0.744 4.367 1.00 0.00 H new ATOM 0 HE2 LYS A 60 5.835 -0.248 4.095 1.00 0.00 H new ATOM 0 HE3 LYS A 60 5.603 -1.912 3.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 5.145 -1.624 5.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 6.487 -2.643 5.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 6.712 -1.030 6.220 1.00 0.00 H new ATOM 954 N TYR A 61 5.421 0.933 0.472 1.00 0.00 N ATOM 955 CA TYR A 61 4.305 0.306 -0.226 1.00 0.00 C ATOM 956 C TYR A 61 4.277 0.723 -1.693 1.00 0.00 C ATOM 957 O TYR A 61 4.063 -0.103 -2.580 1.00 0.00 O ATOM 958 CB TYR A 61 2.982 0.679 0.447 1.00 0.00 C ATOM 959 CG TYR A 61 2.619 -0.222 1.606 1.00 0.00 C ATOM 960 CD1 TYR A 61 1.921 -1.405 1.399 1.00 0.00 C ATOM 961 CD2 TYR A 61 2.972 0.112 2.907 1.00 0.00 C ATOM 962 CE1 TYR A 61 1.585 -2.230 2.456 1.00 0.00 C ATOM 963 CE2 TYR A 61 2.643 -0.708 3.969 1.00 0.00 C ATOM 964 CZ TYR A 61 1.949 -1.878 3.738 1.00 0.00 C ATOM 965 OH TYR A 61 1.617 -2.697 4.793 1.00 0.00 O ATOM 0 H TYR A 61 5.148 1.545 1.241 1.00 0.00 H new ATOM 0 HA TYR A 61 4.439 -0.775 -0.177 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.042 1.708 0.802 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.184 0.643 -0.294 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.636 -1.685 0.396 1.00 0.00 H new ATOM 0 HD2 TYR A 61 3.513 1.028 3.092 1.00 0.00 H new ATOM 0 HE1 TYR A 61 1.040 -3.145 2.278 1.00 0.00 H new ATOM 0 HE2 TYR A 61 2.927 -0.435 4.974 1.00 0.00 H new ATOM 0 HH TYR A 61 1.948 -2.305 5.628 1.00 0.00 H new ATOM 975 N ALA A 62 4.495 2.011 -1.941 1.00 0.00 N ATOM 976 CA ALA A 62 4.498 2.537 -3.299 1.00 0.00 C ATOM 977 C ALA A 62 5.641 1.945 -4.116 1.00 0.00 C ATOM 978 O ALA A 62 5.461 1.573 -5.275 1.00 0.00 O ATOM 979 CB ALA A 62 4.595 4.056 -3.275 1.00 0.00 C ATOM 0 H ALA A 62 4.672 2.709 -1.218 1.00 0.00 H new ATOM 0 HA ALA A 62 3.561 2.250 -3.775 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.596 4.437 -4.296 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.741 4.467 -2.736 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.517 4.354 -2.776 1.00 0.00 H new ATOM 985 N GLU A 63 6.819 1.862 -3.503 1.00 0.00 N ATOM 986 CA GLU A 63 7.992 1.316 -4.175 1.00 0.00 C ATOM 987 C GLU A 63 7.751 -0.130 -4.601 1.00 0.00 C ATOM 988 O GLU A 63 7.944 -0.486 -5.763 1.00 0.00 O ATOM 989 CB GLU A 63 9.215 1.393 -3.259 1.00 0.00 C ATOM 990 CG GLU A 63 10.507 0.962 -3.931 1.00 0.00 C ATOM 991 CD GLU A 63 11.548 0.479 -2.939 1.00 0.00 C ATOM 992 OE1 GLU A 63 11.404 -0.655 -2.434 1.00 0.00 O ATOM 993 OE2 GLU A 63 12.504 1.235 -2.666 1.00 0.00 O ATOM 0 H GLU A 63 6.985 2.166 -2.544 1.00 0.00 H new ATOM 0 HA GLU A 63 8.178 1.913 -5.068 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.326 2.416 -2.900 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.043 0.765 -2.384 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.293 0.166 -4.644 1.00 0.00 H new ATOM 0 HG3 GLU A 63 10.913 1.799 -4.500 1.00 0.00 H new ATOM 1000 N MET A 64 7.330 -0.958 -3.650 1.00 0.00 N ATOM 1001 CA MET A 64 7.063 -2.364 -3.927 1.00 0.00 C ATOM 1002 C MET A 64 5.976 -2.513 -4.986 1.00 0.00 C ATOM 1003 O MET A 64 6.005 -3.443 -5.793 1.00 0.00 O ATOM 1004 CB MET A 64 6.644 -3.087 -2.645 1.00 0.00 C ATOM 1005 CG MET A 64 5.229 -2.761 -2.197 1.00 0.00 C ATOM 1006 SD MET A 64 4.556 -3.994 -1.068 1.00 0.00 S ATOM 1007 CE MET A 64 5.496 -3.645 0.415 1.00 0.00 C ATOM 0 H MET A 64 7.167 -0.680 -2.682 1.00 0.00 H new ATOM 0 HA MET A 64 7.980 -2.814 -4.307 1.00 0.00 H new ATOM 0 HB2 MET A 64 6.728 -4.163 -2.800 1.00 0.00 H new ATOM 0 HB3 MET A 64 7.338 -2.825 -1.847 1.00 0.00 H new ATOM 0 HG2 MET A 64 5.222 -1.786 -1.710 1.00 0.00 H new ATOM 0 HG3 MET A 64 4.584 -2.685 -3.072 1.00 0.00 H new ATOM 0 HE1 MET A 64 6.022 -4.545 0.733 1.00 0.00 H new ATOM 0 HE2 MET A 64 6.219 -2.855 0.210 1.00 0.00 H new ATOM 0 HE3 MET A 64 4.820 -3.322 1.207 1.00 0.00 H new ATOM 1017 N ALA A 65 5.017 -1.592 -4.979 1.00 0.00 N ATOM 1018 CA ALA A 65 3.922 -1.621 -5.940 1.00 0.00 C ATOM 1019 C ALA A 65 4.432 -1.392 -7.359 1.00 0.00 C ATOM 1020 O ALA A 65 4.145 -2.175 -8.265 1.00 0.00 O ATOM 1021 CB ALA A 65 2.876 -0.577 -5.579 1.00 0.00 C ATOM 0 H ALA A 65 4.977 -0.816 -4.318 1.00 0.00 H new ATOM 0 HA ALA A 65 3.463 -2.609 -5.901 1.00 0.00 H new ATOM 0 HB1 ALA A 65 2.064 -0.610 -6.305 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.482 -0.785 -4.584 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.332 0.413 -5.589 1.00 0.00 H new ATOM 1027 N ARG A 66 5.189 -0.316 -7.545 1.00 0.00 N ATOM 1028 CA ARG A 66 5.736 0.016 -8.855 1.00 0.00 C ATOM 1029 C ARG A 66 6.634 -1.104 -9.369 1.00 0.00 C ATOM 1030 O ARG A 66 6.412 -1.645 -10.452 1.00 0.00 O ATOM 1031 CB ARG A 66 6.525 1.325 -8.785 1.00 0.00 C ATOM 1032 CG ARG A 66 5.648 2.567 -8.811 1.00 0.00 C ATOM 1033 CD ARG A 66 4.290 2.303 -8.181 1.00 0.00 C ATOM 1034 NE ARG A 66 3.508 3.528 -8.033 1.00 0.00 N ATOM 1035 CZ ARG A 66 2.917 4.149 -9.048 1.00 0.00 C ATOM 1036 NH1 ARG A 66 3.018 3.662 -10.277 1.00 0.00 N ATOM 1037 NH2 ARG A 66 2.222 5.259 -8.834 1.00 0.00 N ATOM 0 H ARG A 66 5.438 0.341 -6.805 1.00 0.00 H new ATOM 0 HA ARG A 66 4.904 0.138 -9.548 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.122 1.331 -7.873 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.222 1.365 -9.622 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.146 3.377 -8.278 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.514 2.898 -9.841 1.00 0.00 H new ATOM 0 HD2 ARG A 66 3.737 1.592 -8.795 1.00 0.00 H new ATOM 0 HD3 ARG A 66 4.427 1.840 -7.204 1.00 0.00 H new ATOM 0 HE ARG A 66 3.410 3.928 -7.100 1.00 0.00 H new ATOM 0 HH11 ARG A 66 3.550 2.808 -10.445 1.00 0.00 H new ATOM 0 HH12 ARG A 66 2.563 4.141 -11.054 1.00 0.00 H new ATOM 0 HH21 ARG A 66 2.141 5.636 -7.890 1.00 0.00 H new ATOM 0 HH22 ARG A 66 1.769 5.735 -9.614 1.00 0.00 H new ATOM 1051 N GLU A 67 7.651 -1.448 -8.583 1.00 0.00 N ATOM 1052 CA GLU A 67 8.583 -2.505 -8.960 1.00 0.00 C ATOM 1053 C GLU A 67 7.845 -3.812 -9.230 1.00 0.00 C ATOM 1054 O GLU A 67 8.219 -4.576 -10.120 1.00 0.00 O ATOM 1055 CB GLU A 67 9.625 -2.712 -7.860 1.00 0.00 C ATOM 1056 CG GLU A 67 10.407 -1.455 -7.517 1.00 0.00 C ATOM 1057 CD GLU A 67 10.957 -0.757 -8.745 1.00 0.00 C ATOM 1058 OE1 GLU A 67 12.042 -1.156 -9.217 1.00 0.00 O ATOM 1059 OE2 GLU A 67 10.303 0.188 -9.233 1.00 0.00 O ATOM 0 H GLU A 67 7.850 -1.011 -7.683 1.00 0.00 H new ATOM 0 HA GLU A 67 9.088 -2.199 -9.876 1.00 0.00 H new ATOM 0 HB2 GLU A 67 9.125 -3.075 -6.962 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.322 -3.489 -8.173 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.761 -0.767 -6.972 1.00 0.00 H new ATOM 0 HG3 GLU A 67 11.231 -1.714 -6.852 1.00 0.00 H new ATOM 1066 N TRP A 68 6.796 -4.063 -8.456 1.00 0.00 N ATOM 1067 CA TRP A 68 6.004 -5.278 -8.609 1.00 0.00 C ATOM 1068 C TRP A 68 5.316 -5.310 -9.970 1.00 0.00 C ATOM 1069 O TRP A 68 5.377 -6.313 -10.682 1.00 0.00 O ATOM 1070 CB TRP A 68 4.962 -5.377 -7.494 1.00 0.00 C ATOM 1071 CG TRP A 68 3.961 -6.471 -7.713 1.00 0.00 C ATOM 1072 CD1 TRP A 68 4.153 -7.810 -7.517 1.00 0.00 C ATOM 1073 CD2 TRP A 68 2.613 -6.320 -8.171 1.00 0.00 C ATOM 1074 NE1 TRP A 68 3.005 -8.499 -7.826 1.00 0.00 N ATOM 1075 CE2 TRP A 68 2.046 -7.608 -8.229 1.00 0.00 C ATOM 1076 CE3 TRP A 68 1.829 -5.222 -8.536 1.00 0.00 C ATOM 1077 CZ2 TRP A 68 0.733 -7.825 -8.637 1.00 0.00 C ATOM 1078 CZ3 TRP A 68 0.526 -5.439 -8.941 1.00 0.00 C ATOM 1079 CH2 TRP A 68 -0.013 -6.732 -8.989 1.00 0.00 C ATOM 0 H TRP A 68 6.473 -3.441 -7.715 1.00 0.00 H new ATOM 0 HA TRP A 68 6.678 -6.132 -8.542 1.00 0.00 H new ATOM 0 HB2 TRP A 68 5.471 -5.544 -6.545 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.437 -4.425 -7.411 1.00 0.00 H new ATOM 0 HD1 TRP A 68 5.072 -8.260 -7.170 1.00 0.00 H new ATOM 0 HE1 TRP A 68 2.886 -9.510 -7.765 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.235 -4.222 -8.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 0.317 -8.821 -8.675 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 -0.088 -4.597 -9.226 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -1.035 -6.869 -9.309 1.00 0.00 H new ATOM 1090 N ARG A 69 4.663 -4.209 -10.324 1.00 0.00 N ATOM 1091 CA ARG A 69 3.962 -4.112 -11.599 1.00 0.00 C ATOM 1092 C ARG A 69 4.941 -4.211 -12.766 1.00 0.00 C ATOM 1093 O ARG A 69 4.670 -4.883 -13.761 1.00 0.00 O ATOM 1094 CB ARG A 69 3.186 -2.797 -11.681 1.00 0.00 C ATOM 1095 CG ARG A 69 1.768 -2.892 -11.141 1.00 0.00 C ATOM 1096 CD ARG A 69 0.843 -1.901 -11.830 1.00 0.00 C ATOM 1097 NE ARG A 69 0.730 -2.161 -13.262 1.00 0.00 N ATOM 1098 CZ ARG A 69 0.396 -1.235 -14.153 1.00 0.00 C ATOM 1099 NH1 ARG A 69 0.142 0.006 -13.761 1.00 0.00 N ATOM 1100 NH2 ARG A 69 0.314 -1.549 -15.440 1.00 0.00 N ATOM 0 H ARG A 69 4.604 -3.371 -9.746 1.00 0.00 H new ATOM 0 HA ARG A 69 3.260 -4.944 -11.663 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.727 -2.031 -11.126 1.00 0.00 H new ATOM 0 HB3 ARG A 69 3.149 -2.471 -12.720 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.390 -3.904 -11.284 1.00 0.00 H new ATOM 0 HG3 ARG A 69 1.773 -2.702 -10.068 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -0.146 -1.951 -11.374 1.00 0.00 H new ATOM 0 HD3 ARG A 69 1.216 -0.889 -11.674 1.00 0.00 H new ATOM 0 HE ARG A 69 0.918 -3.106 -13.597 1.00 0.00 H new ATOM 0 HH11 ARG A 69 0.203 0.251 -12.773 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -0.114 0.715 -14.448 1.00 0.00 H new ATOM 0 HH21 ARG A 69 0.508 -2.503 -15.746 1.00 0.00 H new ATOM 0 HH22 ARG A 69 0.057 -0.837 -16.123 1.00 0.00 H new ATOM 1114 N ALA A 70 6.079 -3.538 -12.635 1.00 0.00 N ATOM 1115 CA ALA A 70 7.099 -3.550 -13.678 1.00 0.00 C ATOM 1116 C ALA A 70 7.637 -4.960 -13.902 1.00 0.00 C ATOM 1117 O ALA A 70 7.661 -5.453 -15.029 1.00 0.00 O ATOM 1118 CB ALA A 70 8.232 -2.601 -13.319 1.00 0.00 C ATOM 0 H ALA A 70 6.319 -2.977 -11.817 1.00 0.00 H new ATOM 0 HA ALA A 70 6.639 -3.213 -14.607 1.00 0.00 H new ATOM 0 HB1 ALA A 70 8.986 -2.620 -14.106 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.840 -1.589 -13.216 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.683 -2.913 -12.377 1.00 0.00 H new ATOM 1124 N ALA A 71 8.068 -5.601 -12.821 1.00 0.00 N ATOM 1125 CA ALA A 71 8.605 -6.955 -12.900 1.00 0.00 C ATOM 1126 C ALA A 71 7.545 -7.938 -13.387 1.00 0.00 C ATOM 1127 O ALA A 71 7.843 -8.852 -14.155 1.00 0.00 O ATOM 1128 CB ALA A 71 9.146 -7.387 -11.545 1.00 0.00 C ATOM 0 H ALA A 71 8.056 -5.206 -11.881 1.00 0.00 H new ATOM 0 HA ALA A 71 9.422 -6.955 -13.622 1.00 0.00 H new ATOM 0 HB1 ALA A 71 9.544 -8.399 -11.618 1.00 0.00 H new ATOM 0 HB2 ALA A 71 9.940 -6.707 -11.236 1.00 0.00 H new ATOM 0 HB3 ALA A 71 8.343 -7.365 -10.809 1.00 0.00 H new ATOM 1134 N GLN A 72 6.311 -7.742 -12.936 1.00 0.00 N ATOM 1135 CA GLN A 72 5.209 -8.614 -13.326 1.00 0.00 C ATOM 1136 C GLN A 72 4.817 -8.377 -14.781 1.00 0.00 C ATOM 1137 O GLN A 72 4.244 -9.251 -15.430 1.00 0.00 O ATOM 1138 CB GLN A 72 4.001 -8.382 -12.416 1.00 0.00 C ATOM 1139 CG GLN A 72 4.161 -8.982 -11.029 1.00 0.00 C ATOM 1140 CD GLN A 72 4.453 -10.470 -11.066 1.00 0.00 C ATOM 1141 OE1 GLN A 72 3.641 -11.261 -11.546 1.00 0.00 O ATOM 1142 NE2 GLN A 72 5.616 -10.858 -10.559 1.00 0.00 N ATOM 0 H GLN A 72 6.049 -6.988 -12.301 1.00 0.00 H new ATOM 0 HA GLN A 72 5.541 -9.647 -13.221 1.00 0.00 H new ATOM 0 HB2 GLN A 72 3.828 -7.310 -12.321 1.00 0.00 H new ATOM 0 HB3 GLN A 72 3.115 -8.807 -12.887 1.00 0.00 H new ATOM 0 HG2 GLN A 72 4.969 -8.470 -10.507 1.00 0.00 H new ATOM 0 HG3 GLN A 72 3.251 -8.809 -10.455 1.00 0.00 H new ATOM 0 HE21 GLN A 72 6.259 -10.168 -10.171 1.00 0.00 H new ATOM 0 HE22 GLN A 72 5.867 -11.847 -10.557 1.00 0.00 H new