USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=10 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 Single : A 16 ASN : amide:sc= -2.73! K(o=-2.7!,f=-0.11) USER MOD Single : A 18 TYR OH : rot -119:sc= 1.05 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.155 K(o=-0.16,f=-1.8!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot 91:sc= 0.085 USER MOD Single : A 47 SER OG : rot -78:sc= 1.22 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ -125:sc= 1.31 (180deg=-0.468) USER MOD Single : A 60 LYS NZ :NH3+ -140:sc= 0.886 (180deg=0.24) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 MET CE :methyl -166:sc= -0.0718 (180deg=-0.4) USER MOD Single : A 72 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 202 N ASN A 16 -1.718 1.123 -6.384 1.00 0.00 N ATOM 203 CA ASN A 16 -0.821 2.093 -5.765 1.00 0.00 C ATOM 204 C ASN A 16 -0.525 1.711 -4.317 1.00 0.00 C ATOM 205 O ASN A 16 -1.276 0.959 -3.697 1.00 0.00 O ATOM 206 CB ASN A 16 -1.434 3.493 -5.820 1.00 0.00 C ATOM 207 CG ASN A 16 -0.382 4.582 -5.907 1.00 0.00 C ATOM 208 OD1 ASN A 16 -0.202 5.203 -6.954 1.00 0.00 O ATOM 209 ND2 ASN A 16 0.319 4.816 -4.805 1.00 0.00 N ATOM 0 HA ASN A 16 0.116 2.093 -6.322 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.097 3.563 -6.682 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -2.047 3.654 -4.933 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.042 5.536 -4.804 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.135 4.276 -3.959 1.00 0.00 H new ATOM 216 N ALA A 17 0.573 2.238 -3.785 1.00 0.00 N ATOM 217 CA ALA A 17 0.967 1.956 -2.410 1.00 0.00 C ATOM 218 C ALA A 17 -0.254 1.770 -1.517 1.00 0.00 C ATOM 219 O ALA A 17 -0.247 0.943 -0.604 1.00 0.00 O ATOM 220 CB ALA A 17 1.851 3.073 -1.875 1.00 0.00 C ATOM 0 H ALA A 17 1.205 2.863 -4.285 1.00 0.00 H new ATOM 0 HA ALA A 17 1.534 1.025 -2.403 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.138 2.849 -0.847 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.746 3.156 -2.492 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.303 4.015 -1.902 1.00 0.00 H new ATOM 226 N TYR A 18 -1.300 2.543 -1.784 1.00 0.00 N ATOM 227 CA TYR A 18 -2.528 2.466 -1.002 1.00 0.00 C ATOM 228 C TYR A 18 -3.203 1.109 -1.179 1.00 0.00 C ATOM 229 O TYR A 18 -3.502 0.419 -0.205 1.00 0.00 O ATOM 230 CB TYR A 18 -3.489 3.583 -1.410 1.00 0.00 C ATOM 231 CG TYR A 18 -4.663 3.745 -0.470 1.00 0.00 C ATOM 232 CD1 TYR A 18 -4.471 3.858 0.901 1.00 0.00 C ATOM 233 CD2 TYR A 18 -5.965 3.787 -0.956 1.00 0.00 C ATOM 234 CE1 TYR A 18 -5.541 4.005 1.762 1.00 0.00 C ATOM 235 CE2 TYR A 18 -7.041 3.936 -0.101 1.00 0.00 C ATOM 236 CZ TYR A 18 -6.824 4.043 1.257 1.00 0.00 C ATOM 237 OH TYR A 18 -7.892 4.191 2.111 1.00 0.00 O ATOM 0 H TYR A 18 -1.322 3.231 -2.537 1.00 0.00 H new ATOM 0 HA TYR A 18 -2.267 2.587 0.049 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.940 4.524 -1.458 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.863 3.381 -2.414 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.468 3.830 1.301 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.139 3.702 -2.019 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.374 4.090 2.826 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -8.046 3.968 -0.494 1.00 0.00 H new ATOM 0 HH TYR A 18 -8.483 3.413 2.034 1.00 0.00 H new ATOM 247 N TYR A 19 -3.439 0.733 -2.432 1.00 0.00 N ATOM 248 CA TYR A 19 -4.081 -0.540 -2.740 1.00 0.00 C ATOM 249 C TYR A 19 -3.385 -1.689 -2.015 1.00 0.00 C ATOM 250 O TYR A 19 -4.036 -2.539 -1.407 1.00 0.00 O ATOM 251 CB TYR A 19 -4.066 -0.790 -4.248 1.00 0.00 C ATOM 252 CG TYR A 19 -4.583 -2.155 -4.641 1.00 0.00 C ATOM 253 CD1 TYR A 19 -5.932 -2.361 -4.899 1.00 0.00 C ATOM 254 CD2 TYR A 19 -3.722 -3.240 -4.754 1.00 0.00 C ATOM 255 CE1 TYR A 19 -6.409 -3.608 -5.257 1.00 0.00 C ATOM 256 CE2 TYR A 19 -4.189 -4.490 -5.113 1.00 0.00 C ATOM 257 CZ TYR A 19 -5.534 -4.668 -5.362 1.00 0.00 C ATOM 258 OH TYR A 19 -6.005 -5.911 -5.721 1.00 0.00 O ATOM 0 H TYR A 19 -3.195 1.291 -3.250 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.115 -0.490 -2.397 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.669 -0.027 -4.740 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.046 -0.677 -4.616 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.620 -1.533 -4.819 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.669 -3.104 -4.558 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.461 -3.751 -5.453 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.506 -5.322 -5.198 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.260 -6.547 -5.751 1.00 0.00 H new ATOM 268 N PHE A 20 -2.059 -1.708 -2.086 1.00 0.00 N ATOM 269 CA PHE A 20 -1.273 -2.752 -1.438 1.00 0.00 C ATOM 270 C PHE A 20 -1.581 -2.817 0.055 1.00 0.00 C ATOM 271 O PHE A 20 -1.749 -3.900 0.618 1.00 0.00 O ATOM 272 CB PHE A 20 0.221 -2.501 -1.651 1.00 0.00 C ATOM 273 CG PHE A 20 0.767 -3.148 -2.892 1.00 0.00 C ATOM 274 CD1 PHE A 20 0.341 -2.740 -4.146 1.00 0.00 C ATOM 275 CD2 PHE A 20 1.706 -4.163 -2.805 1.00 0.00 C ATOM 276 CE1 PHE A 20 0.841 -3.334 -5.290 1.00 0.00 C ATOM 277 CE2 PHE A 20 2.209 -4.761 -3.945 1.00 0.00 C ATOM 278 CZ PHE A 20 1.777 -4.345 -5.189 1.00 0.00 C ATOM 0 H PHE A 20 -1.505 -1.012 -2.586 1.00 0.00 H new ATOM 0 HA PHE A 20 -1.542 -3.707 -1.889 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.397 -1.427 -1.704 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.771 -2.872 -0.786 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.390 -1.949 -4.231 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.049 -4.491 -1.835 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.500 -3.008 -6.262 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.939 -5.553 -3.863 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.170 -4.809 -6.081 1.00 0.00 H new ATOM 288 N PHE A 21 -1.656 -1.652 0.689 1.00 0.00 N ATOM 289 CA PHE A 21 -1.943 -1.576 2.117 1.00 0.00 C ATOM 290 C PHE A 21 -3.341 -2.107 2.419 1.00 0.00 C ATOM 291 O PHE A 21 -3.527 -2.916 3.330 1.00 0.00 O ATOM 292 CB PHE A 21 -1.816 -0.133 2.607 1.00 0.00 C ATOM 293 CG PHE A 21 -2.283 0.063 4.021 1.00 0.00 C ATOM 294 CD1 PHE A 21 -1.468 -0.278 5.088 1.00 0.00 C ATOM 295 CD2 PHE A 21 -3.539 0.588 4.284 1.00 0.00 C ATOM 296 CE1 PHE A 21 -1.895 -0.100 6.391 1.00 0.00 C ATOM 297 CE2 PHE A 21 -3.971 0.770 5.585 1.00 0.00 C ATOM 298 CZ PHE A 21 -3.148 0.424 6.639 1.00 0.00 C ATOM 0 H PHE A 21 -1.522 -0.748 0.237 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.217 -2.196 2.643 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.774 0.178 2.531 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.392 0.518 1.949 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.487 -0.688 4.900 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.187 0.858 3.463 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.249 -0.370 7.213 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.951 1.182 5.777 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.484 0.563 7.656 1.00 0.00 H new ATOM 308 N VAL A 22 -4.321 -1.647 1.650 1.00 0.00 N ATOM 309 CA VAL A 22 -5.703 -2.075 1.835 1.00 0.00 C ATOM 310 C VAL A 22 -5.852 -3.573 1.588 1.00 0.00 C ATOM 311 O VAL A 22 -6.602 -4.253 2.286 1.00 0.00 O ATOM 312 CB VAL A 22 -6.657 -1.313 0.895 1.00 0.00 C ATOM 313 CG1 VAL A 22 -8.082 -1.824 1.052 1.00 0.00 C ATOM 314 CG2 VAL A 22 -6.585 0.182 1.160 1.00 0.00 C ATOM 0 H VAL A 22 -4.185 -0.978 0.892 1.00 0.00 H new ATOM 0 HA VAL A 22 -5.968 -1.852 2.868 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.344 -1.491 -0.134 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.742 -1.274 0.381 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -8.117 -2.885 0.807 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.409 -1.679 2.081 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.265 0.704 0.487 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.871 0.383 2.192 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.567 0.533 0.991 1.00 0.00 H new ATOM 324 N GLN A 23 -5.131 -4.077 0.592 1.00 0.00 N ATOM 325 CA GLN A 23 -5.184 -5.494 0.254 1.00 0.00 C ATOM 326 C GLN A 23 -4.737 -6.352 1.434 1.00 0.00 C ATOM 327 O GLN A 23 -5.335 -7.388 1.720 1.00 0.00 O ATOM 328 CB GLN A 23 -4.305 -5.783 -0.963 1.00 0.00 C ATOM 329 CG GLN A 23 -4.608 -7.114 -1.632 1.00 0.00 C ATOM 330 CD GLN A 23 -3.395 -7.713 -2.317 1.00 0.00 C ATOM 331 OE1 GLN A 23 -2.257 -7.472 -1.912 1.00 0.00 O ATOM 332 NE2 GLN A 23 -3.632 -8.498 -3.361 1.00 0.00 N ATOM 0 H GLN A 23 -4.504 -3.526 0.006 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.217 -5.746 0.015 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.433 -4.982 -1.692 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.259 -5.770 -0.656 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.982 -7.815 -0.885 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.403 -6.975 -2.365 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.591 -8.670 -3.662 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -2.855 -8.929 -3.862 1.00 0.00 H new ATOM 341 N GLU A 24 -3.683 -5.913 2.112 1.00 0.00 N ATOM 342 CA GLU A 24 -3.155 -6.642 3.260 1.00 0.00 C ATOM 343 C GLU A 24 -4.000 -6.383 4.504 1.00 0.00 C ATOM 344 O GLU A 24 -3.638 -6.786 5.609 1.00 0.00 O ATOM 345 CB GLU A 24 -1.703 -6.240 3.525 1.00 0.00 C ATOM 346 CG GLU A 24 -0.706 -6.919 2.600 1.00 0.00 C ATOM 347 CD GLU A 24 -0.786 -8.431 2.664 1.00 0.00 C ATOM 348 OE1 GLU A 24 -1.628 -9.012 1.947 1.00 0.00 O ATOM 349 OE2 GLU A 24 -0.007 -9.034 3.432 1.00 0.00 O ATOM 0 H GLU A 24 -3.177 -5.056 1.887 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.193 -7.707 3.030 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.608 -5.159 3.417 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.451 -6.481 4.558 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.886 -6.593 1.576 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.303 -6.601 2.863 1.00 0.00 H new ATOM 356 N LYS A 25 -5.129 -5.708 4.316 1.00 0.00 N ATOM 357 CA LYS A 25 -6.028 -5.395 5.420 1.00 0.00 C ATOM 358 C LYS A 25 -7.407 -6.006 5.189 1.00 0.00 C ATOM 359 O LYS A 25 -8.160 -6.234 6.136 1.00 0.00 O ATOM 360 CB LYS A 25 -6.153 -3.879 5.588 1.00 0.00 C ATOM 361 CG LYS A 25 -4.878 -3.215 6.079 1.00 0.00 C ATOM 362 CD LYS A 25 -4.759 -3.286 7.592 1.00 0.00 C ATOM 363 CE LYS A 25 -3.331 -3.027 8.051 1.00 0.00 C ATOM 364 NZ LYS A 25 -2.539 -4.285 8.133 1.00 0.00 N ATOM 0 H LYS A 25 -5.443 -5.367 3.408 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.608 -5.823 6.330 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.438 -3.438 4.633 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.958 -3.665 6.291 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.015 -3.700 5.622 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.864 -2.173 5.761 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.427 -2.553 8.045 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.081 -4.268 7.938 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.847 -2.337 7.360 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.345 -2.542 9.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.572 -4.067 8.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.987 -4.934 8.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.504 -4.735 7.196 1.00 0.00 H new ATOM 378 N ILE A 26 -7.728 -6.271 3.928 1.00 0.00 N ATOM 379 CA ILE A 26 -9.014 -6.859 3.576 1.00 0.00 C ATOM 380 C ILE A 26 -9.406 -7.955 4.561 1.00 0.00 C ATOM 381 O ILE A 26 -10.453 -7.896 5.209 1.00 0.00 O ATOM 382 CB ILE A 26 -8.993 -7.449 2.152 1.00 0.00 C ATOM 383 CG1 ILE A 26 -9.435 -6.395 1.134 1.00 0.00 C ATOM 384 CG2 ILE A 26 -9.888 -8.677 2.074 1.00 0.00 C ATOM 385 CD1 ILE A 26 -9.155 -6.786 -0.300 1.00 0.00 C ATOM 0 H ILE A 26 -7.116 -6.088 3.133 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.750 -6.056 3.618 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.973 -7.752 1.915 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.504 -6.214 1.251 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.927 -5.456 1.352 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.863 -9.082 1.062 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.533 -9.431 2.776 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.911 -8.398 2.328 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.494 -5.993 -0.966 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -8.084 -6.939 -0.433 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.685 -7.709 -0.536 1.00 0.00 H new ATOM 397 N PRO A 27 -8.549 -8.978 4.681 1.00 0.00 N ATOM 398 CA PRO A 27 -8.782 -10.106 5.588 1.00 0.00 C ATOM 399 C PRO A 27 -8.662 -9.706 7.054 1.00 0.00 C ATOM 400 O PRO A 27 -9.187 -10.383 7.937 1.00 0.00 O ATOM 401 CB PRO A 27 -7.680 -11.099 5.212 1.00 0.00 C ATOM 402 CG PRO A 27 -6.595 -10.258 4.633 1.00 0.00 C ATOM 403 CD PRO A 27 -7.283 -9.114 3.940 1.00 0.00 C ATOM 0 HA PRO A 27 -9.790 -10.509 5.486 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.330 -11.651 6.084 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -8.038 -11.834 4.492 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.924 -9.896 5.412 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.989 -10.831 3.932 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.690 -8.201 3.987 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.456 -9.328 2.885 1.00 0.00 H new ATOM 411 N GLU A 28 -7.968 -8.600 7.305 1.00 0.00 N ATOM 412 CA GLU A 28 -7.778 -8.110 8.666 1.00 0.00 C ATOM 413 C GLU A 28 -9.074 -7.525 9.219 1.00 0.00 C ATOM 414 O GLU A 28 -9.378 -7.669 10.404 1.00 0.00 O ATOM 415 CB GLU A 28 -6.671 -7.053 8.702 1.00 0.00 C ATOM 416 CG GLU A 28 -6.512 -6.387 10.058 1.00 0.00 C ATOM 417 CD GLU A 28 -5.882 -7.303 11.088 1.00 0.00 C ATOM 418 OE1 GLU A 28 -4.807 -7.870 10.800 1.00 0.00 O ATOM 419 OE2 GLU A 28 -6.465 -7.456 12.183 1.00 0.00 O ATOM 0 H GLU A 28 -7.528 -8.027 6.585 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.485 -8.953 9.291 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.726 -7.518 8.422 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.884 -6.289 7.954 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.899 -5.493 9.949 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.489 -6.062 10.416 1.00 0.00 H new ATOM 426 N LEU A 29 -9.835 -6.865 8.352 1.00 0.00 N ATOM 427 CA LEU A 29 -11.099 -6.257 8.753 1.00 0.00 C ATOM 428 C LEU A 29 -12.211 -7.300 8.811 1.00 0.00 C ATOM 429 O LEU A 29 -13.043 -7.285 9.718 1.00 0.00 O ATOM 430 CB LEU A 29 -11.481 -5.140 7.779 1.00 0.00 C ATOM 431 CG LEU A 29 -10.576 -3.907 7.784 1.00 0.00 C ATOM 432 CD1 LEU A 29 -10.990 -2.939 6.686 1.00 0.00 C ATOM 433 CD2 LEU A 29 -10.612 -3.224 9.143 1.00 0.00 C ATOM 0 H LEU A 29 -9.599 -6.737 7.368 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.971 -5.834 9.749 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -11.493 -5.553 6.770 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.498 -4.820 8.005 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.553 -4.229 7.590 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -10.336 -2.067 6.704 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.911 -3.432 5.717 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -12.020 -2.623 6.849 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.962 -2.349 9.128 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.633 -2.914 9.368 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -10.267 -3.919 9.909 1.00 0.00 H new ATOM 445 N ARG A 30 -12.217 -8.204 7.837 1.00 0.00 N ATOM 446 CA ARG A 30 -13.226 -9.255 7.777 1.00 0.00 C ATOM 447 C ARG A 30 -13.367 -9.951 9.128 1.00 0.00 C ATOM 448 O ARG A 30 -14.475 -10.257 9.567 1.00 0.00 O ATOM 449 CB ARG A 30 -12.865 -10.277 6.699 1.00 0.00 C ATOM 450 CG ARG A 30 -13.307 -9.872 5.302 1.00 0.00 C ATOM 451 CD ARG A 30 -12.647 -10.733 4.237 1.00 0.00 C ATOM 452 NE ARG A 30 -13.076 -12.126 4.316 1.00 0.00 N ATOM 453 CZ ARG A 30 -14.260 -12.555 3.894 1.00 0.00 C ATOM 454 NH1 ARG A 30 -15.128 -11.702 3.366 1.00 0.00 N ATOM 455 NH2 ARG A 30 -14.579 -13.839 3.998 1.00 0.00 N ATOM 0 H ARG A 30 -11.535 -8.230 7.079 1.00 0.00 H new ATOM 0 HA ARG A 30 -14.181 -8.794 7.524 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.785 -10.427 6.700 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.320 -11.235 6.951 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.391 -9.960 5.222 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -13.059 -8.825 5.130 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.886 -10.336 3.250 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.564 -10.680 4.348 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.431 -12.807 4.717 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.887 -10.714 3.283 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -16.037 -12.034 3.043 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -13.914 -14.498 4.403 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -15.489 -14.166 3.673 1.00 0.00 H new ATOM 469 N ARG A 31 -12.236 -10.199 9.779 1.00 0.00 N ATOM 470 CA ARG A 31 -12.232 -10.861 11.079 1.00 0.00 C ATOM 471 C ARG A 31 -12.781 -9.937 12.162 1.00 0.00 C ATOM 472 O ARG A 31 -13.558 -10.359 13.017 1.00 0.00 O ATOM 473 CB ARG A 31 -10.814 -11.306 11.445 1.00 0.00 C ATOM 474 CG ARG A 31 -10.305 -12.467 10.605 1.00 0.00 C ATOM 475 CD ARG A 31 -9.207 -13.234 11.324 1.00 0.00 C ATOM 476 NE ARG A 31 -9.747 -14.219 12.256 1.00 0.00 N ATOM 477 CZ ARG A 31 -10.245 -15.391 11.879 1.00 0.00 C ATOM 478 NH1 ARG A 31 -10.271 -15.723 10.596 1.00 0.00 N ATOM 479 NH2 ARG A 31 -10.719 -16.234 12.788 1.00 0.00 N ATOM 0 H ARG A 31 -11.311 -9.952 9.428 1.00 0.00 H new ATOM 0 HA ARG A 31 -12.876 -11.738 11.013 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.136 -10.460 11.330 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.792 -11.592 12.497 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -11.130 -13.141 10.375 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.926 -12.091 9.655 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.576 -13.737 10.591 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.571 -12.534 11.865 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.742 -13.995 13.251 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.908 -15.078 9.895 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -10.654 -16.624 10.310 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -10.701 -15.982 13.776 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -11.102 -17.134 12.498 1.00 0.00 H new ATOM 493 N ARG A 32 -12.371 -8.673 12.117 1.00 0.00 N ATOM 494 CA ARG A 32 -12.820 -7.689 13.096 1.00 0.00 C ATOM 495 C ARG A 32 -14.343 -7.672 13.189 1.00 0.00 C ATOM 496 O ARG A 32 -14.907 -7.567 14.277 1.00 0.00 O ATOM 497 CB ARG A 32 -12.305 -6.297 12.725 1.00 0.00 C ATOM 498 CG ARG A 32 -10.873 -6.040 13.163 1.00 0.00 C ATOM 499 CD ARG A 32 -10.621 -4.560 13.404 1.00 0.00 C ATOM 500 NE ARG A 32 -11.409 -4.046 14.520 1.00 0.00 N ATOM 501 CZ ARG A 32 -11.105 -4.259 15.796 1.00 0.00 C ATOM 502 NH1 ARG A 32 -10.035 -4.975 16.114 1.00 0.00 N ATOM 503 NH2 ARG A 32 -11.871 -3.758 16.755 1.00 0.00 N ATOM 0 H ARG A 32 -11.729 -8.306 11.414 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.417 -7.970 14.069 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.374 -6.170 11.645 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.954 -5.547 13.176 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.665 -6.599 14.075 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.187 -6.408 12.400 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.562 -4.401 13.604 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.862 -3.999 12.501 1.00 0.00 H new ATOM 0 HE ARG A 32 -12.239 -3.492 14.309 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.444 -5.363 15.379 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.803 -5.138 17.094 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.695 -3.208 16.514 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.636 -3.923 17.734 1.00 0.00 H new ATOM 517 N GLY A 33 -15.002 -7.777 12.040 1.00 0.00 N ATOM 518 CA GLY A 33 -16.453 -7.770 12.013 1.00 0.00 C ATOM 519 C GLY A 33 -17.014 -6.651 11.158 1.00 0.00 C ATOM 520 O GLY A 33 -17.941 -5.952 11.567 1.00 0.00 O ATOM 0 H GLY A 33 -14.557 -7.867 11.127 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.810 -8.727 11.633 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.831 -7.670 13.030 1.00 0.00 H new ATOM 524 N LEU A 34 -16.448 -6.478 9.969 1.00 0.00 N ATOM 525 CA LEU A 34 -16.895 -5.434 9.054 1.00 0.00 C ATOM 526 C LEU A 34 -17.171 -6.006 7.667 1.00 0.00 C ATOM 527 O LEU A 34 -16.476 -6.903 7.190 1.00 0.00 O ATOM 528 CB LEU A 34 -15.845 -4.326 8.961 1.00 0.00 C ATOM 529 CG LEU A 34 -15.637 -3.490 10.225 1.00 0.00 C ATOM 530 CD1 LEU A 34 -14.406 -2.609 10.086 1.00 0.00 C ATOM 531 CD2 LEU A 34 -16.870 -2.644 10.513 1.00 0.00 C ATOM 0 H LEU A 34 -15.679 -7.047 9.616 1.00 0.00 H new ATOM 0 HA LEU A 34 -17.822 -5.016 9.445 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -14.892 -4.778 8.688 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -16.124 -3.656 8.148 1.00 0.00 H new ATOM 0 HG LEU A 34 -15.481 -4.168 11.064 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -14.274 -2.022 10.995 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.527 -3.234 9.927 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.533 -1.939 9.236 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -16.705 -2.056 11.416 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -17.057 -1.975 9.673 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -17.732 -3.295 10.657 1.00 0.00 H new ATOM 543 N PRO A 35 -18.209 -5.475 7.003 1.00 0.00 N ATOM 544 CA PRO A 35 -18.599 -5.917 5.661 1.00 0.00 C ATOM 545 C PRO A 35 -17.584 -5.507 4.599 1.00 0.00 C ATOM 546 O PRO A 35 -17.734 -4.473 3.949 1.00 0.00 O ATOM 547 CB PRO A 35 -19.934 -5.204 5.427 1.00 0.00 C ATOM 548 CG PRO A 35 -19.879 -4.001 6.304 1.00 0.00 C ATOM 549 CD PRO A 35 -19.081 -4.404 7.512 1.00 0.00 C ATOM 0 HA PRO A 35 -18.662 -7.003 5.591 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -20.056 -4.926 4.380 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -20.776 -5.845 5.687 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -19.410 -3.163 5.788 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -20.881 -3.679 6.588 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -18.503 -3.569 7.908 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -19.723 -4.758 8.318 1.00 0.00 H new ATOM 557 N VAL A 36 -16.550 -6.326 4.428 1.00 0.00 N ATOM 558 CA VAL A 36 -15.511 -6.049 3.443 1.00 0.00 C ATOM 559 C VAL A 36 -15.317 -7.233 2.502 1.00 0.00 C ATOM 560 O VAL A 36 -14.795 -8.275 2.898 1.00 0.00 O ATOM 561 CB VAL A 36 -14.168 -5.722 4.121 1.00 0.00 C ATOM 562 CG1 VAL A 36 -14.079 -4.237 4.439 1.00 0.00 C ATOM 563 CG2 VAL A 36 -13.991 -6.556 5.381 1.00 0.00 C ATOM 0 H VAL A 36 -16.410 -7.186 4.959 1.00 0.00 H new ATOM 0 HA VAL A 36 -15.841 -5.182 2.870 1.00 0.00 H new ATOM 0 HB VAL A 36 -13.362 -5.971 3.431 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -13.123 -4.024 4.918 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -14.159 -3.662 3.516 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -14.891 -3.959 5.111 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -13.037 -6.312 5.848 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.801 -6.340 6.077 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -14.008 -7.615 5.122 1.00 0.00 H new ATOM 573 N ALA A 37 -15.741 -7.066 1.253 1.00 0.00 N ATOM 574 CA ALA A 37 -15.612 -8.119 0.254 1.00 0.00 C ATOM 575 C ALA A 37 -14.377 -7.903 -0.613 1.00 0.00 C ATOM 576 O ALA A 37 -13.673 -8.853 -0.954 1.00 0.00 O ATOM 577 CB ALA A 37 -16.863 -8.183 -0.609 1.00 0.00 C ATOM 0 H ALA A 37 -16.177 -6.210 0.909 1.00 0.00 H new ATOM 0 HA ALA A 37 -15.496 -9.069 0.775 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -16.753 -8.974 -1.351 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.728 -8.393 0.020 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -17.005 -7.228 -1.115 1.00 0.00 H new ATOM 583 N ARG A 38 -14.120 -6.649 -0.969 1.00 0.00 N ATOM 584 CA ARG A 38 -12.971 -6.309 -1.799 1.00 0.00 C ATOM 585 C ARG A 38 -12.308 -5.025 -1.310 1.00 0.00 C ATOM 586 O ARG A 38 -12.809 -4.361 -0.403 1.00 0.00 O ATOM 587 CB ARG A 38 -13.399 -6.152 -3.259 1.00 0.00 C ATOM 588 CG ARG A 38 -14.283 -4.941 -3.507 1.00 0.00 C ATOM 589 CD ARG A 38 -14.303 -4.557 -4.979 1.00 0.00 C ATOM 590 NE ARG A 38 -14.742 -5.662 -5.827 1.00 0.00 N ATOM 591 CZ ARG A 38 -16.012 -6.037 -5.946 1.00 0.00 C ATOM 592 NH1 ARG A 38 -16.960 -5.398 -5.276 1.00 0.00 N ATOM 593 NH2 ARG A 38 -16.334 -7.052 -6.738 1.00 0.00 N ATOM 0 H ARG A 38 -14.693 -5.851 -0.695 1.00 0.00 H new ATOM 0 HA ARG A 38 -12.248 -7.121 -1.725 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.509 -6.076 -3.884 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -13.932 -7.050 -3.571 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -15.298 -5.155 -3.172 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -13.923 -4.099 -2.915 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -14.967 -3.704 -5.122 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -13.306 -4.240 -5.284 1.00 0.00 H new ATOM 0 HE ARG A 38 -14.036 -6.174 -6.357 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -16.716 -4.617 -4.667 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -17.934 -5.687 -5.369 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -15.607 -7.545 -7.256 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -17.309 -7.339 -6.829 1.00 0.00 H new ATOM 607 N VAL A 39 -11.178 -4.681 -1.919 1.00 0.00 N ATOM 608 CA VAL A 39 -10.444 -3.476 -1.547 1.00 0.00 C ATOM 609 C VAL A 39 -11.374 -2.270 -1.474 1.00 0.00 C ATOM 610 O VAL A 39 -11.396 -1.551 -0.476 1.00 0.00 O ATOM 611 CB VAL A 39 -9.310 -3.178 -2.546 1.00 0.00 C ATOM 612 CG1 VAL A 39 -8.696 -1.814 -2.265 1.00 0.00 C ATOM 613 CG2 VAL A 39 -8.252 -4.269 -2.491 1.00 0.00 C ATOM 0 H VAL A 39 -10.750 -5.219 -2.672 1.00 0.00 H new ATOM 0 HA VAL A 39 -10.011 -3.658 -0.564 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.730 -3.161 -3.552 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.897 -1.620 -2.980 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -9.462 -1.044 -2.359 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.289 -1.799 -1.254 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.458 -4.043 -3.203 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.834 -4.320 -1.486 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.704 -5.228 -2.745 1.00 0.00 H new ATOM 623 N ALA A 40 -12.139 -2.054 -2.539 1.00 0.00 N ATOM 624 CA ALA A 40 -13.073 -0.935 -2.595 1.00 0.00 C ATOM 625 C ALA A 40 -13.831 -0.787 -1.281 1.00 0.00 C ATOM 626 O ALA A 40 -14.104 0.327 -0.832 1.00 0.00 O ATOM 627 CB ALA A 40 -14.044 -1.117 -3.751 1.00 0.00 C ATOM 0 H ALA A 40 -12.131 -2.639 -3.375 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.500 -0.022 -2.757 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -14.735 -0.275 -3.781 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -13.489 -1.165 -4.688 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -14.604 -2.042 -3.613 1.00 0.00 H new ATOM 633 N ASP A 41 -14.169 -1.916 -0.668 1.00 0.00 N ATOM 634 CA ASP A 41 -14.898 -1.912 0.596 1.00 0.00 C ATOM 635 C ASP A 41 -13.964 -1.591 1.759 1.00 0.00 C ATOM 636 O ASP A 41 -14.337 -0.874 2.686 1.00 0.00 O ATOM 637 CB ASP A 41 -15.572 -3.266 0.825 1.00 0.00 C ATOM 638 CG ASP A 41 -16.919 -3.366 0.137 1.00 0.00 C ATOM 639 OD1 ASP A 41 -16.942 -3.519 -1.102 1.00 0.00 O ATOM 640 OD2 ASP A 41 -17.951 -3.288 0.837 1.00 0.00 O ATOM 0 H ASP A 41 -13.950 -2.846 -1.025 1.00 0.00 H new ATOM 0 HA ASP A 41 -15.664 -1.139 0.544 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -14.920 -4.059 0.459 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -15.701 -3.428 1.895 1.00 0.00 H new ATOM 645 N ALA A 42 -12.750 -2.128 1.702 1.00 0.00 N ATOM 646 CA ALA A 42 -11.764 -1.897 2.750 1.00 0.00 C ATOM 647 C ALA A 42 -11.009 -0.594 2.517 1.00 0.00 C ATOM 648 O ALA A 42 -10.060 -0.278 3.235 1.00 0.00 O ATOM 649 CB ALA A 42 -10.792 -3.066 2.826 1.00 0.00 C ATOM 0 H ALA A 42 -12.426 -2.726 0.942 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.292 -1.815 3.700 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -10.061 -2.881 3.613 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.340 -3.981 3.049 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.278 -3.174 1.871 1.00 0.00 H new ATOM 655 N ILE A 43 -11.435 0.159 1.507 1.00 0.00 N ATOM 656 CA ILE A 43 -10.797 1.428 1.181 1.00 0.00 C ATOM 657 C ILE A 43 -11.002 2.449 2.295 1.00 0.00 C ATOM 658 O ILE A 43 -10.051 2.976 2.870 1.00 0.00 O ATOM 659 CB ILE A 43 -11.342 2.008 -0.138 1.00 0.00 C ATOM 660 CG1 ILE A 43 -10.504 1.520 -1.321 1.00 0.00 C ATOM 661 CG2 ILE A 43 -11.356 3.529 -0.083 1.00 0.00 C ATOM 662 CD1 ILE A 43 -10.931 2.106 -2.647 1.00 0.00 C ATOM 0 H ILE A 43 -12.218 -0.088 0.902 1.00 0.00 H new ATOM 0 HA ILE A 43 -9.732 1.226 1.068 1.00 0.00 H new ATOM 0 HB ILE A 43 -12.366 1.660 -0.274 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.458 1.770 -1.143 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -10.567 0.433 -1.376 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -11.744 3.923 -1.022 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -11.992 3.858 0.739 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -10.342 3.897 0.074 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.293 1.716 -3.440 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -11.967 1.834 -2.848 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -10.841 3.192 -2.611 1.00 0.00 H new ATOM 674 N PRO A 44 -12.275 2.735 2.609 1.00 0.00 N ATOM 675 CA PRO A 44 -12.635 3.693 3.658 1.00 0.00 C ATOM 676 C PRO A 44 -12.303 3.175 5.054 1.00 0.00 C ATOM 677 O PRO A 44 -11.753 3.902 5.881 1.00 0.00 O ATOM 678 CB PRO A 44 -14.148 3.850 3.491 1.00 0.00 C ATOM 679 CG PRO A 44 -14.592 2.579 2.852 1.00 0.00 C ATOM 680 CD PRO A 44 -13.460 2.145 1.964 1.00 0.00 C ATOM 0 HA PRO A 44 -12.083 4.628 3.563 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -14.639 4.002 4.452 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -14.390 4.712 2.869 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.812 1.820 3.603 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.505 2.730 2.275 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -13.388 1.059 1.907 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.586 2.510 0.945 1.00 0.00 H new ATOM 688 N TYR A 45 -12.642 1.917 5.308 1.00 0.00 N ATOM 689 CA TYR A 45 -12.383 1.303 6.605 1.00 0.00 C ATOM 690 C TYR A 45 -10.896 1.356 6.946 1.00 0.00 C ATOM 691 O TYR A 45 -10.499 1.106 8.084 1.00 0.00 O ATOM 692 CB TYR A 45 -12.866 -0.148 6.612 1.00 0.00 C ATOM 693 CG TYR A 45 -14.341 -0.296 6.311 1.00 0.00 C ATOM 694 CD1 TYR A 45 -15.291 0.419 7.030 1.00 0.00 C ATOM 695 CD2 TYR A 45 -14.783 -1.150 5.308 1.00 0.00 C ATOM 696 CE1 TYR A 45 -16.640 0.285 6.758 1.00 0.00 C ATOM 697 CE2 TYR A 45 -16.129 -1.288 5.029 1.00 0.00 C ATOM 698 CZ TYR A 45 -17.053 -0.569 5.757 1.00 0.00 C ATOM 699 OH TYR A 45 -18.395 -0.702 5.483 1.00 0.00 O ATOM 0 H TYR A 45 -13.097 1.302 4.633 1.00 0.00 H new ATOM 0 HA TYR A 45 -12.932 1.866 7.360 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -12.295 -0.716 5.878 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -12.657 -0.587 7.587 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -14.971 1.090 7.813 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -14.062 -1.716 4.737 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -17.367 0.846 7.327 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -16.456 -1.955 4.245 1.00 0.00 H new ATOM 0 HH TYR A 45 -18.517 -1.341 4.750 1.00 0.00 H new ATOM 709 N CYS A 46 -10.080 1.685 5.951 1.00 0.00 N ATOM 710 CA CYS A 46 -8.637 1.772 6.143 1.00 0.00 C ATOM 711 C CYS A 46 -8.164 3.220 6.066 1.00 0.00 C ATOM 712 O CYS A 46 -7.180 3.597 6.702 1.00 0.00 O ATOM 713 CB CYS A 46 -7.910 0.930 5.093 1.00 0.00 C ATOM 714 SG CYS A 46 -8.081 -0.854 5.331 1.00 0.00 S ATOM 0 H CYS A 46 -10.393 1.896 5.003 1.00 0.00 H new ATOM 0 HA CYS A 46 -8.404 1.385 7.135 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -8.290 1.192 4.106 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -6.851 1.188 5.106 1.00 0.00 H new ATOM 0 HG CYS A 46 -9.119 -1.282 4.675 1.00 0.00 H new ATOM 720 N SER A 47 -8.872 4.028 5.282 1.00 0.00 N ATOM 721 CA SER A 47 -8.522 5.433 5.118 1.00 0.00 C ATOM 722 C SER A 47 -7.967 6.011 6.417 1.00 0.00 C ATOM 723 O SER A 47 -7.064 6.846 6.402 1.00 0.00 O ATOM 724 CB SER A 47 -9.745 6.237 4.671 1.00 0.00 C ATOM 725 OG SER A 47 -10.657 6.416 5.741 1.00 0.00 O ATOM 0 H SER A 47 -9.691 3.733 4.751 1.00 0.00 H new ATOM 0 HA SER A 47 -7.750 5.502 4.351 1.00 0.00 H new ATOM 0 HB2 SER A 47 -9.427 7.209 4.294 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.241 5.723 3.848 1.00 0.00 H new ATOM 0 HG SER A 47 -11.169 5.591 5.876 1.00 0.00 H new ATOM 731 N SER A 48 -8.516 5.557 7.541 1.00 0.00 N ATOM 732 CA SER A 48 -8.080 6.031 8.848 1.00 0.00 C ATOM 733 C SER A 48 -6.699 5.481 9.193 1.00 0.00 C ATOM 734 O SER A 48 -5.770 6.237 9.475 1.00 0.00 O ATOM 735 CB SER A 48 -9.087 5.621 9.925 1.00 0.00 C ATOM 736 OG SER A 48 -8.528 5.746 11.221 1.00 0.00 O ATOM 0 H SER A 48 -9.262 4.862 7.571 1.00 0.00 H new ATOM 0 HA SER A 48 -8.020 7.119 8.811 1.00 0.00 H new ATOM 0 HB2 SER A 48 -9.979 6.243 9.849 1.00 0.00 H new ATOM 0 HB3 SER A 48 -9.402 4.591 9.759 1.00 0.00 H new ATOM 0 HG SER A 48 -9.192 5.480 11.891 1.00 0.00 H new ATOM 742 N ASP A 49 -6.573 4.158 9.168 1.00 0.00 N ATOM 743 CA ASP A 49 -5.306 3.505 9.475 1.00 0.00 C ATOM 744 C ASP A 49 -4.201 3.997 8.547 1.00 0.00 C ATOM 745 O ASP A 49 -3.103 4.331 8.993 1.00 0.00 O ATOM 746 CB ASP A 49 -5.449 1.987 9.358 1.00 0.00 C ATOM 747 CG ASP A 49 -6.296 1.398 10.470 1.00 0.00 C ATOM 748 OD1 ASP A 49 -6.078 1.770 11.642 1.00 0.00 O ATOM 749 OD2 ASP A 49 -7.174 0.565 10.168 1.00 0.00 O ATOM 0 H ASP A 49 -7.333 3.517 8.938 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.034 3.759 10.500 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.896 1.740 8.395 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -4.460 1.529 9.377 1.00 0.00 H new ATOM 754 N TRP A 50 -4.498 4.038 7.253 1.00 0.00 N ATOM 755 CA TRP A 50 -3.529 4.489 6.260 1.00 0.00 C ATOM 756 C TRP A 50 -3.069 5.913 6.555 1.00 0.00 C ATOM 757 O TRP A 50 -1.905 6.255 6.347 1.00 0.00 O ATOM 758 CB TRP A 50 -4.131 4.415 4.857 1.00 0.00 C ATOM 759 CG TRP A 50 -3.241 4.986 3.796 1.00 0.00 C ATOM 760 CD1 TRP A 50 -3.372 6.200 3.181 1.00 0.00 C ATOM 761 CD2 TRP A 50 -2.083 4.368 3.223 1.00 0.00 C ATOM 762 NE1 TRP A 50 -2.366 6.372 2.262 1.00 0.00 N ATOM 763 CE2 TRP A 50 -1.562 5.263 2.269 1.00 0.00 C ATOM 764 CE3 TRP A 50 -1.437 3.146 3.426 1.00 0.00 C ATOM 765 CZ2 TRP A 50 -0.425 4.972 1.520 1.00 0.00 C ATOM 766 CZ3 TRP A 50 -0.308 2.859 2.681 1.00 0.00 C ATOM 767 CH2 TRP A 50 0.189 3.769 1.738 1.00 0.00 C ATOM 0 H TRP A 50 -5.402 3.765 6.867 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.663 3.829 6.310 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -4.348 3.374 4.617 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -5.082 4.948 4.849 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -4.152 6.918 3.387 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -2.238 7.193 1.670 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -1.812 2.439 4.151 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -0.041 5.672 0.792 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.200 1.917 2.828 1.00 0.00 H new ATOM 0 HH2 TRP A 50 1.074 3.516 1.173 1.00 0.00 H new ATOM 778 N ALA A 51 -3.990 6.739 7.041 1.00 0.00 N ATOM 779 CA ALA A 51 -3.678 8.125 7.366 1.00 0.00 C ATOM 780 C ALA A 51 -2.753 8.210 8.575 1.00 0.00 C ATOM 781 O ALA A 51 -2.246 9.282 8.908 1.00 0.00 O ATOM 782 CB ALA A 51 -4.957 8.907 7.622 1.00 0.00 C ATOM 0 H ALA A 51 -4.958 6.472 7.218 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.160 8.565 6.514 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.709 9.941 7.864 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.583 8.883 6.730 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.497 8.459 8.456 1.00 0.00 H new ATOM 788 N LEU A 52 -2.538 7.075 9.231 1.00 0.00 N ATOM 789 CA LEU A 52 -1.674 7.021 10.405 1.00 0.00 C ATOM 790 C LEU A 52 -0.255 6.616 10.018 1.00 0.00 C ATOM 791 O LEU A 52 0.703 6.910 10.734 1.00 0.00 O ATOM 792 CB LEU A 52 -2.236 6.038 11.432 1.00 0.00 C ATOM 793 CG LEU A 52 -3.547 6.445 12.104 1.00 0.00 C ATOM 794 CD1 LEU A 52 -4.064 5.323 12.991 1.00 0.00 C ATOM 795 CD2 LEU A 52 -3.359 7.721 12.910 1.00 0.00 C ATOM 0 H LEU A 52 -2.950 6.179 8.970 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.640 8.017 10.847 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.386 5.077 10.941 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.486 5.886 12.208 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.287 6.635 11.327 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.998 5.632 13.461 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.238 4.433 12.387 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.327 5.100 13.762 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.303 7.996 13.381 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.603 7.558 13.678 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.036 8.525 12.249 1.00 0.00 H new ATOM 807 N LEU A 53 -0.128 5.939 8.882 1.00 0.00 N ATOM 808 CA LEU A 53 1.175 5.495 8.399 1.00 0.00 C ATOM 809 C LEU A 53 2.131 6.673 8.246 1.00 0.00 C ATOM 810 O LEU A 53 1.702 7.817 8.094 1.00 0.00 O ATOM 811 CB LEU A 53 1.024 4.769 7.061 1.00 0.00 C ATOM 812 CG LEU A 53 0.728 3.271 7.138 1.00 0.00 C ATOM 813 CD1 LEU A 53 -0.034 2.812 5.905 1.00 0.00 C ATOM 814 CD2 LEU A 53 2.020 2.481 7.294 1.00 0.00 C ATOM 0 H LEU A 53 -0.910 5.686 8.279 1.00 0.00 H new ATOM 0 HA LEU A 53 1.592 4.807 9.135 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.223 5.249 6.499 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.942 4.908 6.490 1.00 0.00 H new ATOM 0 HG LEU A 53 0.104 3.088 8.013 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -0.235 1.743 5.979 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.977 3.355 5.837 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.563 3.008 5.014 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.791 1.417 7.347 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.668 2.671 6.438 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.527 2.789 8.208 1.00 0.00 H new ATOM 826 N ARG A 54 3.428 6.386 8.285 1.00 0.00 N ATOM 827 CA ARG A 54 4.445 7.422 8.150 1.00 0.00 C ATOM 828 C ARG A 54 4.909 7.542 6.701 1.00 0.00 C ATOM 829 O ARG A 54 4.796 6.596 5.923 1.00 0.00 O ATOM 830 CB ARG A 54 5.639 7.115 9.056 1.00 0.00 C ATOM 831 CG ARG A 54 5.245 6.695 10.462 1.00 0.00 C ATOM 832 CD ARG A 54 5.135 7.894 11.391 1.00 0.00 C ATOM 833 NE ARG A 54 4.470 7.554 12.646 1.00 0.00 N ATOM 834 CZ ARG A 54 4.582 8.276 13.756 1.00 0.00 C ATOM 835 NH1 ARG A 54 5.327 9.373 13.765 1.00 0.00 N ATOM 836 NH2 ARG A 54 3.946 7.902 14.859 1.00 0.00 N ATOM 0 H ARG A 54 3.800 5.444 8.409 1.00 0.00 H new ATOM 0 HA ARG A 54 4.004 8.372 8.452 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.234 6.322 8.602 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.276 7.998 9.115 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.291 6.168 10.432 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.983 5.996 10.854 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.132 8.282 11.602 1.00 0.00 H new ATOM 0 HD3 ARG A 54 4.582 8.690 10.892 1.00 0.00 H new ATOM 0 HE ARG A 54 3.888 6.717 12.672 1.00 0.00 H new ATOM 0 HH11 ARG A 54 5.816 9.664 12.919 1.00 0.00 H new ATOM 0 HH12 ARG A 54 5.411 9.925 14.618 1.00 0.00 H new ATOM 0 HH21 ARG A 54 3.371 7.060 14.855 1.00 0.00 H new ATOM 0 HH22 ARG A 54 4.033 8.457 15.711 1.00 0.00 H new ATOM 850 N GLU A 55 5.430 8.713 6.348 1.00 0.00 N ATOM 851 CA GLU A 55 5.909 8.957 4.993 1.00 0.00 C ATOM 852 C GLU A 55 6.776 7.800 4.505 1.00 0.00 C ATOM 853 O GLU A 55 6.627 7.333 3.376 1.00 0.00 O ATOM 854 CB GLU A 55 6.705 10.264 4.937 1.00 0.00 C ATOM 855 CG GLU A 55 6.758 10.885 3.552 1.00 0.00 C ATOM 856 CD GLU A 55 7.564 12.169 3.518 1.00 0.00 C ATOM 857 OE1 GLU A 55 8.737 12.143 3.949 1.00 0.00 O ATOM 858 OE2 GLU A 55 7.024 13.198 3.062 1.00 0.00 O ATOM 0 H GLU A 55 5.531 9.506 6.981 1.00 0.00 H new ATOM 0 HA GLU A 55 5.041 9.039 4.338 1.00 0.00 H new ATOM 0 HB2 GLU A 55 6.262 10.979 5.630 1.00 0.00 H new ATOM 0 HB3 GLU A 55 7.722 10.075 5.281 1.00 0.00 H new ATOM 0 HG2 GLU A 55 7.192 10.170 2.854 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.743 11.088 3.210 1.00 0.00 H new ATOM 865 N GLU A 56 7.680 7.342 5.365 1.00 0.00 N ATOM 866 CA GLU A 56 8.572 6.241 5.021 1.00 0.00 C ATOM 867 C GLU A 56 7.776 5.003 4.617 1.00 0.00 C ATOM 868 O GLU A 56 8.066 4.370 3.602 1.00 0.00 O ATOM 869 CB GLU A 56 9.487 5.908 6.201 1.00 0.00 C ATOM 870 CG GLU A 56 10.716 5.104 5.811 1.00 0.00 C ATOM 871 CD GLU A 56 11.470 4.571 7.014 1.00 0.00 C ATOM 872 OE1 GLU A 56 10.908 3.724 7.738 1.00 0.00 O ATOM 873 OE2 GLU A 56 12.622 5.003 7.231 1.00 0.00 O ATOM 0 H GLU A 56 7.814 7.716 6.304 1.00 0.00 H new ATOM 0 HA GLU A 56 9.183 6.553 4.174 1.00 0.00 H new ATOM 0 HB2 GLU A 56 9.806 6.836 6.676 1.00 0.00 H new ATOM 0 HB3 GLU A 56 8.918 5.349 6.944 1.00 0.00 H new ATOM 0 HG2 GLU A 56 10.414 4.270 5.177 1.00 0.00 H new ATOM 0 HG3 GLU A 56 11.382 5.730 5.218 1.00 0.00 H new ATOM 880 N GLU A 57 6.770 4.665 5.418 1.00 0.00 N ATOM 881 CA GLU A 57 5.933 3.503 5.144 1.00 0.00 C ATOM 882 C GLU A 57 5.253 3.631 3.785 1.00 0.00 C ATOM 883 O GLU A 57 5.379 2.754 2.929 1.00 0.00 O ATOM 884 CB GLU A 57 4.878 3.337 6.240 1.00 0.00 C ATOM 885 CG GLU A 57 5.432 3.491 7.647 1.00 0.00 C ATOM 886 CD GLU A 57 6.641 2.610 7.899 1.00 0.00 C ATOM 887 OE1 GLU A 57 6.647 1.459 7.411 1.00 0.00 O ATOM 888 OE2 GLU A 57 7.579 3.069 8.581 1.00 0.00 O ATOM 0 H GLU A 57 6.515 5.179 6.261 1.00 0.00 H new ATOM 0 HA GLU A 57 6.574 2.621 5.129 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.088 4.073 6.087 1.00 0.00 H new ATOM 0 HB3 GLU A 57 4.419 2.353 6.145 1.00 0.00 H new ATOM 0 HG2 GLU A 57 5.706 4.533 7.813 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.653 3.247 8.369 1.00 0.00 H new ATOM 895 N LYS A 58 4.531 4.729 3.592 1.00 0.00 N ATOM 896 CA LYS A 58 3.830 4.974 2.336 1.00 0.00 C ATOM 897 C LYS A 58 4.777 4.833 1.149 1.00 0.00 C ATOM 898 O LYS A 58 4.444 4.194 0.151 1.00 0.00 O ATOM 899 CB LYS A 58 3.206 6.371 2.341 1.00 0.00 C ATOM 900 CG LYS A 58 2.416 6.680 3.602 1.00 0.00 C ATOM 901 CD LYS A 58 1.496 7.872 3.406 1.00 0.00 C ATOM 902 CE LYS A 58 0.515 8.017 4.560 1.00 0.00 C ATOM 903 NZ LYS A 58 1.086 8.821 5.675 1.00 0.00 N ATOM 0 H LYS A 58 4.415 5.464 4.289 1.00 0.00 H new ATOM 0 HA LYS A 58 3.039 4.230 2.238 1.00 0.00 H new ATOM 0 HB2 LYS A 58 3.996 7.113 2.226 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.549 6.469 1.477 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.827 5.808 3.886 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.104 6.882 4.423 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.091 8.781 3.317 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.946 7.758 2.472 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.399 8.490 4.202 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.239 7.029 4.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.035 8.275 6.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 2.079 9.049 5.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 0.544 9.702 5.781 1.00 0.00 H new ATOM 917 N GLU A 59 5.958 5.434 1.264 1.00 0.00 N ATOM 918 CA GLU A 59 6.952 5.375 0.199 1.00 0.00 C ATOM 919 C GLU A 59 7.336 3.929 -0.106 1.00 0.00 C ATOM 920 O GLU A 59 7.483 3.546 -1.267 1.00 0.00 O ATOM 921 CB GLU A 59 8.196 6.174 0.588 1.00 0.00 C ATOM 922 CG GLU A 59 9.069 6.557 -0.596 1.00 0.00 C ATOM 923 CD GLU A 59 9.986 5.431 -1.033 1.00 0.00 C ATOM 924 OE1 GLU A 59 10.909 5.086 -0.265 1.00 0.00 O ATOM 925 OE2 GLU A 59 9.781 4.894 -2.141 1.00 0.00 O ATOM 0 H GLU A 59 6.249 5.967 2.084 1.00 0.00 H new ATOM 0 HA GLU A 59 6.514 5.813 -0.698 1.00 0.00 H new ATOM 0 HB2 GLU A 59 7.887 7.080 1.109 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.788 5.588 1.291 1.00 0.00 H new ATOM 0 HG2 GLU A 59 8.433 6.848 -1.432 1.00 0.00 H new ATOM 0 HG3 GLU A 59 9.669 7.428 -0.333 1.00 0.00 H new ATOM 932 N LYS A 60 7.498 3.133 0.945 1.00 0.00 N ATOM 933 CA LYS A 60 7.865 1.730 0.792 1.00 0.00 C ATOM 934 C LYS A 60 6.802 0.972 0.005 1.00 0.00 C ATOM 935 O LYS A 60 7.111 0.256 -0.947 1.00 0.00 O ATOM 936 CB LYS A 60 8.061 1.080 2.164 1.00 0.00 C ATOM 937 CG LYS A 60 7.906 -0.431 2.149 1.00 0.00 C ATOM 938 CD LYS A 60 7.935 -1.008 3.555 1.00 0.00 C ATOM 939 CE LYS A 60 6.545 -1.044 4.170 1.00 0.00 C ATOM 940 NZ LYS A 60 5.671 -2.054 3.511 1.00 0.00 N ATOM 0 H LYS A 60 7.381 3.435 1.912 1.00 0.00 H new ATOM 0 HA LYS A 60 8.803 1.684 0.238 1.00 0.00 H new ATOM 0 HB2 LYS A 60 9.054 1.331 2.537 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.341 1.504 2.864 1.00 0.00 H new ATOM 0 HG2 LYS A 60 6.966 -0.697 1.665 1.00 0.00 H new ATOM 0 HG3 LYS A 60 8.706 -0.874 1.556 1.00 0.00 H new ATOM 0 HD2 LYS A 60 8.348 -2.016 3.527 1.00 0.00 H new ATOM 0 HD3 LYS A 60 8.596 -0.410 4.182 1.00 0.00 H new ATOM 0 HE2 LYS A 60 6.624 -1.271 5.233 1.00 0.00 H new ATOM 0 HE3 LYS A 60 6.086 -0.059 4.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 4.711 -1.667 3.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 6.055 -2.286 2.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 5.636 -2.915 4.093 1.00 0.00 H new ATOM 954 N TYR A 61 5.546 1.134 0.409 1.00 0.00 N ATOM 955 CA TYR A 61 4.436 0.464 -0.257 1.00 0.00 C ATOM 956 C TYR A 61 4.362 0.865 -1.728 1.00 0.00 C ATOM 957 O TYR A 61 4.048 0.045 -2.590 1.00 0.00 O ATOM 958 CB TYR A 61 3.117 0.799 0.441 1.00 0.00 C ATOM 959 CG TYR A 61 2.793 -0.122 1.596 1.00 0.00 C ATOM 960 CD1 TYR A 61 2.175 -1.348 1.380 1.00 0.00 C ATOM 961 CD2 TYR A 61 3.105 0.233 2.902 1.00 0.00 C ATOM 962 CE1 TYR A 61 1.876 -2.192 2.432 1.00 0.00 C ATOM 963 CE2 TYR A 61 2.811 -0.605 3.960 1.00 0.00 C ATOM 964 CZ TYR A 61 2.197 -1.816 3.720 1.00 0.00 C ATOM 965 OH TYR A 61 1.902 -2.655 4.770 1.00 0.00 O ATOM 0 H TYR A 61 5.272 1.724 1.195 1.00 0.00 H new ATOM 0 HA TYR A 61 4.607 -0.611 -0.199 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.159 1.825 0.806 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.308 0.753 -0.288 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.924 -1.646 0.373 1.00 0.00 H new ATOM 0 HD2 TYR A 61 3.586 1.181 3.094 1.00 0.00 H new ATOM 0 HE1 TYR A 61 1.394 -3.141 2.247 1.00 0.00 H new ATOM 0 HE2 TYR A 61 3.061 -0.313 4.969 1.00 0.00 H new ATOM 0 HH TYR A 61 2.194 -2.243 5.610 1.00 0.00 H new ATOM 975 N ALA A 62 4.653 2.132 -2.005 1.00 0.00 N ATOM 976 CA ALA A 62 4.621 2.642 -3.370 1.00 0.00 C ATOM 977 C ALA A 62 5.743 2.037 -4.207 1.00 0.00 C ATOM 978 O ALA A 62 5.547 1.703 -5.375 1.00 0.00 O ATOM 979 CB ALA A 62 4.722 4.160 -3.368 1.00 0.00 C ATOM 0 H ALA A 62 4.913 2.824 -1.302 1.00 0.00 H new ATOM 0 HA ALA A 62 3.671 2.352 -3.819 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.697 4.528 -4.394 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.884 4.580 -2.812 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.658 4.462 -2.897 1.00 0.00 H new ATOM 985 N GLU A 63 6.919 1.899 -3.603 1.00 0.00 N ATOM 986 CA GLU A 63 8.072 1.335 -4.295 1.00 0.00 C ATOM 987 C GLU A 63 7.823 -0.124 -4.668 1.00 0.00 C ATOM 988 O GLU A 63 8.038 -0.530 -5.809 1.00 0.00 O ATOM 989 CB GLU A 63 9.323 1.443 -3.422 1.00 0.00 C ATOM 990 CG GLU A 63 10.622 1.374 -4.207 1.00 0.00 C ATOM 991 CD GLU A 63 11.847 1.446 -3.316 1.00 0.00 C ATOM 992 OE1 GLU A 63 12.001 2.456 -2.598 1.00 0.00 O ATOM 993 OE2 GLU A 63 12.652 0.491 -3.336 1.00 0.00 O ATOM 0 H GLU A 63 7.098 2.170 -2.636 1.00 0.00 H new ATOM 0 HA GLU A 63 8.227 1.905 -5.211 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.291 2.383 -2.871 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.311 0.641 -2.684 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.648 0.447 -4.779 1.00 0.00 H new ATOM 0 HG3 GLU A 63 10.652 2.193 -4.926 1.00 0.00 H new ATOM 1000 N MET A 64 7.370 -0.907 -3.695 1.00 0.00 N ATOM 1001 CA MET A 64 7.091 -2.321 -3.919 1.00 0.00 C ATOM 1002 C MET A 64 5.936 -2.498 -4.901 1.00 0.00 C ATOM 1003 O MET A 64 5.868 -3.494 -5.621 1.00 0.00 O ATOM 1004 CB MET A 64 6.762 -3.015 -2.597 1.00 0.00 C ATOM 1005 CG MET A 64 5.510 -2.476 -1.922 1.00 0.00 C ATOM 1006 SD MET A 64 5.300 -3.105 -0.245 1.00 0.00 S ATOM 1007 CE MET A 64 5.229 -4.869 -0.551 1.00 0.00 C ATOM 0 H MET A 64 7.188 -0.587 -2.744 1.00 0.00 H new ATOM 0 HA MET A 64 7.983 -2.778 -4.347 1.00 0.00 H new ATOM 0 HB2 MET A 64 6.636 -4.082 -2.778 1.00 0.00 H new ATOM 0 HB3 MET A 64 7.607 -2.904 -1.918 1.00 0.00 H new ATOM 0 HG2 MET A 64 5.557 -1.387 -1.894 1.00 0.00 H new ATOM 0 HG3 MET A 64 4.637 -2.743 -2.518 1.00 0.00 H new ATOM 0 HE1 MET A 64 4.857 -5.378 0.338 1.00 0.00 H new ATOM 0 HE2 MET A 64 4.560 -5.066 -1.389 1.00 0.00 H new ATOM 0 HE3 MET A 64 6.227 -5.237 -0.789 1.00 0.00 H new ATOM 1017 N ALA A 65 5.030 -1.526 -4.923 1.00 0.00 N ATOM 1018 CA ALA A 65 3.879 -1.574 -5.816 1.00 0.00 C ATOM 1019 C ALA A 65 4.303 -1.367 -7.267 1.00 0.00 C ATOM 1020 O ALA A 65 4.086 -2.232 -8.117 1.00 0.00 O ATOM 1021 CB ALA A 65 2.851 -0.529 -5.411 1.00 0.00 C ATOM 0 H ALA A 65 5.071 -0.695 -4.332 1.00 0.00 H new ATOM 0 HA ALA A 65 3.427 -2.562 -5.733 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.997 -0.577 -6.087 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.518 -0.723 -4.391 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.300 0.463 -5.464 1.00 0.00 H new ATOM 1027 N ARG A 66 4.905 -0.215 -7.544 1.00 0.00 N ATOM 1028 CA ARG A 66 5.356 0.106 -8.893 1.00 0.00 C ATOM 1029 C ARG A 66 6.319 -0.958 -9.412 1.00 0.00 C ATOM 1030 O ARG A 66 6.091 -1.556 -10.463 1.00 0.00 O ATOM 1031 CB ARG A 66 6.034 1.477 -8.914 1.00 0.00 C ATOM 1032 CG ARG A 66 7.200 1.595 -7.947 1.00 0.00 C ATOM 1033 CD ARG A 66 7.587 3.047 -7.715 1.00 0.00 C ATOM 1034 NE ARG A 66 8.447 3.561 -8.778 1.00 0.00 N ATOM 1035 CZ ARG A 66 8.782 4.841 -8.897 1.00 0.00 C ATOM 1036 NH1 ARG A 66 8.334 5.731 -8.023 1.00 0.00 N ATOM 1037 NH2 ARG A 66 9.570 5.231 -9.891 1.00 0.00 N ATOM 0 H ARG A 66 5.092 0.511 -6.853 1.00 0.00 H new ATOM 0 HA ARG A 66 4.483 0.130 -9.545 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.389 1.682 -9.924 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.295 2.242 -8.674 1.00 0.00 H new ATOM 0 HG2 ARG A 66 6.934 1.132 -6.997 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.057 1.047 -8.340 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.686 3.657 -7.651 1.00 0.00 H new ATOM 0 HD3 ARG A 66 8.101 3.137 -6.758 1.00 0.00 H new ATOM 0 HE ARG A 66 8.810 2.901 -9.466 1.00 0.00 H new ATOM 0 HH11 ARG A 66 7.730 5.434 -7.256 1.00 0.00 H new ATOM 0 HH12 ARG A 66 8.593 6.713 -8.117 1.00 0.00 H new ATOM 0 HH21 ARG A 66 9.918 4.548 -10.564 1.00 0.00 H new ATOM 0 HH22 ARG A 66 9.827 6.214 -9.982 1.00 0.00 H new ATOM 1051 N GLU A 67 7.397 -1.187 -8.668 1.00 0.00 N ATOM 1052 CA GLU A 67 8.395 -2.178 -9.054 1.00 0.00 C ATOM 1053 C GLU A 67 7.744 -3.534 -9.313 1.00 0.00 C ATOM 1054 O GLU A 67 8.063 -4.210 -10.291 1.00 0.00 O ATOM 1055 CB GLU A 67 9.461 -2.312 -7.964 1.00 0.00 C ATOM 1056 CG GLU A 67 9.087 -3.289 -6.863 1.00 0.00 C ATOM 1057 CD GLU A 67 10.226 -3.541 -5.895 1.00 0.00 C ATOM 1058 OE1 GLU A 67 11.386 -3.622 -6.352 1.00 0.00 O ATOM 1059 OE2 GLU A 67 9.959 -3.659 -4.682 1.00 0.00 O ATOM 0 H GLU A 67 7.601 -0.700 -7.795 1.00 0.00 H new ATOM 0 HA GLU A 67 8.868 -1.839 -9.976 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.397 -2.634 -8.421 1.00 0.00 H new ATOM 0 HB3 GLU A 67 9.642 -1.332 -7.522 1.00 0.00 H new ATOM 0 HG2 GLU A 67 8.228 -2.901 -6.315 1.00 0.00 H new ATOM 0 HG3 GLU A 67 8.779 -4.234 -7.310 1.00 0.00 H new ATOM 1066 N TRP A 68 6.831 -3.923 -8.430 1.00 0.00 N ATOM 1067 CA TRP A 68 6.136 -5.198 -8.563 1.00 0.00 C ATOM 1068 C TRP A 68 5.403 -5.283 -9.897 1.00 0.00 C ATOM 1069 O TRP A 68 5.535 -6.266 -10.626 1.00 0.00 O ATOM 1070 CB TRP A 68 5.146 -5.385 -7.411 1.00 0.00 C ATOM 1071 CG TRP A 68 4.256 -6.579 -7.580 1.00 0.00 C ATOM 1072 CD1 TRP A 68 4.598 -7.888 -7.392 1.00 0.00 C ATOM 1073 CD2 TRP A 68 2.880 -6.573 -7.973 1.00 0.00 C ATOM 1074 NE1 TRP A 68 3.515 -8.697 -7.644 1.00 0.00 N ATOM 1075 CE2 TRP A 68 2.449 -7.914 -8.002 1.00 0.00 C ATOM 1076 CE3 TRP A 68 1.968 -5.566 -8.301 1.00 0.00 C ATOM 1077 CZ2 TRP A 68 1.148 -8.271 -8.346 1.00 0.00 C ATOM 1078 CZ3 TRP A 68 0.678 -5.922 -8.643 1.00 0.00 C ATOM 1079 CH2 TRP A 68 0.277 -7.264 -8.663 1.00 0.00 C ATOM 0 H TRP A 68 6.555 -3.375 -7.615 1.00 0.00 H new ATOM 0 HA TRP A 68 6.880 -5.994 -8.527 1.00 0.00 H new ATOM 0 HB2 TRP A 68 5.700 -5.483 -6.478 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.529 -4.491 -7.323 1.00 0.00 H new ATOM 0 HD1 TRP A 68 5.575 -8.236 -7.090 1.00 0.00 H new ATOM 0 HE1 TRP A 68 3.507 -9.715 -7.576 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.267 -4.528 -8.287 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 0.837 -9.305 -8.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 -0.034 -5.152 -8.900 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -0.739 -7.509 -8.934 1.00 0.00 H new ATOM 1090 N ARG A 69 4.633 -4.247 -10.212 1.00 0.00 N ATOM 1091 CA ARG A 69 3.880 -4.206 -11.459 1.00 0.00 C ATOM 1092 C ARG A 69 4.812 -4.325 -12.661 1.00 0.00 C ATOM 1093 O ARG A 69 4.516 -5.038 -13.620 1.00 0.00 O ATOM 1094 CB ARG A 69 3.076 -2.908 -11.551 1.00 0.00 C ATOM 1095 CG ARG A 69 1.686 -3.008 -10.943 1.00 0.00 C ATOM 1096 CD ARG A 69 0.661 -3.467 -11.968 1.00 0.00 C ATOM 1097 NE ARG A 69 0.559 -4.923 -12.026 1.00 0.00 N ATOM 1098 CZ ARG A 69 0.019 -5.581 -13.045 1.00 0.00 C ATOM 1099 NH1 ARG A 69 -0.466 -4.918 -14.086 1.00 0.00 N ATOM 1100 NH2 ARG A 69 -0.036 -6.907 -13.026 1.00 0.00 N ATOM 0 H ARG A 69 4.514 -3.425 -9.620 1.00 0.00 H new ATOM 0 HA ARG A 69 3.194 -5.053 -11.468 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.627 -2.113 -11.048 1.00 0.00 H new ATOM 0 HB3 ARG A 69 2.985 -2.620 -12.598 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.703 -3.706 -10.106 1.00 0.00 H new ATOM 0 HG3 ARG A 69 1.392 -2.038 -10.542 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -0.313 -3.045 -11.721 1.00 0.00 H new ATOM 0 HD3 ARG A 69 0.934 -3.083 -12.951 1.00 0.00 H new ATOM 0 HE ARG A 69 0.922 -5.464 -11.241 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -0.425 -3.899 -14.106 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -0.880 -5.427 -14.867 1.00 0.00 H new ATOM 0 HH21 ARG A 69 0.337 -7.422 -12.228 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -0.451 -7.411 -13.809 1.00 0.00 H new ATOM 1114 N ALA A 70 5.938 -3.621 -12.602 1.00 0.00 N ATOM 1115 CA ALA A 70 6.914 -3.650 -13.686 1.00 0.00 C ATOM 1116 C ALA A 70 7.447 -5.060 -13.907 1.00 0.00 C ATOM 1117 O ALA A 70 7.404 -5.583 -15.021 1.00 0.00 O ATOM 1118 CB ALA A 70 8.057 -2.691 -13.390 1.00 0.00 C ATOM 0 H ALA A 70 6.197 -3.024 -11.816 1.00 0.00 H new ATOM 0 HA ALA A 70 6.415 -3.332 -14.601 1.00 0.00 H new ATOM 0 HB1 ALA A 70 8.779 -2.722 -14.206 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.666 -1.679 -13.290 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.547 -2.984 -12.462 1.00 0.00 H new ATOM 1124 N ALA A 71 7.950 -5.672 -12.840 1.00 0.00 N ATOM 1125 CA ALA A 71 8.491 -7.023 -12.918 1.00 0.00 C ATOM 1126 C ALA A 71 7.436 -8.009 -13.410 1.00 0.00 C ATOM 1127 O ALA A 71 7.745 -8.943 -14.150 1.00 0.00 O ATOM 1128 CB ALA A 71 9.029 -7.456 -11.562 1.00 0.00 C ATOM 0 H ALA A 71 7.994 -5.253 -11.911 1.00 0.00 H new ATOM 0 HA ALA A 71 9.310 -7.019 -13.637 1.00 0.00 H new ATOM 0 HB1 ALA A 71 9.430 -8.467 -11.636 1.00 0.00 H new ATOM 0 HB2 ALA A 71 9.820 -6.774 -11.250 1.00 0.00 H new ATOM 0 HB3 ALA A 71 8.223 -7.438 -10.828 1.00 0.00 H new ATOM 1134 N GLN A 72 6.193 -7.796 -12.993 1.00 0.00 N ATOM 1135 CA GLN A 72 5.094 -8.668 -13.390 1.00 0.00 C ATOM 1136 C GLN A 72 4.691 -8.410 -14.839 1.00 0.00 C ATOM 1137 O GLN A 72 4.087 -9.263 -15.487 1.00 0.00 O ATOM 1138 CB GLN A 72 3.890 -8.459 -12.469 1.00 0.00 C ATOM 1139 CG GLN A 72 4.087 -9.028 -11.073 1.00 0.00 C ATOM 1140 CD GLN A 72 4.257 -10.534 -11.075 1.00 0.00 C ATOM 1141 OE1 GLN A 72 3.368 -11.271 -11.502 1.00 0.00 O ATOM 1142 NE2 GLN A 72 5.404 -11.001 -10.597 1.00 0.00 N ATOM 0 H GLN A 72 5.921 -7.027 -12.380 1.00 0.00 H new ATOM 0 HA GLN A 72 5.433 -9.700 -13.304 1.00 0.00 H new ATOM 0 HB2 GLN A 72 3.683 -7.392 -12.392 1.00 0.00 H new ATOM 0 HB3 GLN A 72 3.013 -8.922 -12.921 1.00 0.00 H new ATOM 0 HG2 GLN A 72 4.964 -8.568 -10.618 1.00 0.00 H new ATOM 0 HG3 GLN A 72 3.230 -8.764 -10.453 1.00 0.00 H new ATOM 0 HE21 GLN A 72 6.114 -10.355 -10.253 1.00 0.00 H new ATOM 0 HE22 GLN A 72 5.575 -12.006 -10.574 1.00 0.00 H new