USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=9 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= -1.98 K(o=-2,f=-2.7) USER MOD Single : A 18 TYR OH : rot -122:sc= 1.09 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -0.264 X(o=-0.26,f=-0.2) 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 104:sc= -2.36! USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ -107:sc= -0.39 (180deg=-0.643) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 MET CE :methyl -139:sc= -0.844 (180deg=-3.38!) USER MOD Single : A 72 GLN : amide:sc= -0.543 X(o=-0.54,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 202 N ASN A 16 -1.867 0.982 -6.241 1.00 0.00 N ATOM 203 CA ASN A 16 -0.857 1.875 -5.685 1.00 0.00 C ATOM 204 C ASN A 16 -0.585 1.543 -4.222 1.00 0.00 C ATOM 205 O ASN A 16 -1.273 0.717 -3.622 1.00 0.00 O ATOM 206 CB ASN A 16 -1.308 3.331 -5.814 1.00 0.00 C ATOM 207 CG ASN A 16 -0.205 4.311 -5.464 1.00 0.00 C ATOM 208 OD1 ASN A 16 -0.118 4.786 -4.331 1.00 0.00 O ATOM 209 ND2 ASN A 16 0.646 4.618 -6.437 1.00 0.00 N ATOM 0 HA ASN A 16 0.066 1.736 -6.248 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.644 3.515 -6.834 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -2.164 3.503 -5.161 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.409 5.271 -6.260 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.536 4.201 -7.361 1.00 0.00 H new ATOM 216 N ALA A 17 0.425 2.195 -3.651 1.00 0.00 N ATOM 217 CA ALA A 17 0.787 1.971 -2.257 1.00 0.00 C ATOM 218 C ALA A 17 -0.452 1.750 -1.396 1.00 0.00 C ATOM 219 O ALA A 17 -0.512 0.806 -0.608 1.00 0.00 O ATOM 220 CB ALA A 17 1.597 3.145 -1.728 1.00 0.00 C ATOM 0 H ALA A 17 1.006 2.881 -4.133 1.00 0.00 H new ATOM 0 HA ALA A 17 1.397 1.069 -2.206 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.861 2.965 -0.686 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.506 3.255 -2.319 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.005 4.057 -1.800 1.00 0.00 H new ATOM 226 N TYR A 18 -1.438 2.626 -1.552 1.00 0.00 N ATOM 227 CA TYR A 18 -2.675 2.528 -0.785 1.00 0.00 C ATOM 228 C TYR A 18 -3.332 1.166 -0.983 1.00 0.00 C ATOM 229 O TYR A 18 -3.747 0.518 -0.022 1.00 0.00 O ATOM 230 CB TYR A 18 -3.644 3.637 -1.197 1.00 0.00 C ATOM 231 CG TYR A 18 -4.828 3.783 -0.269 1.00 0.00 C ATOM 232 CD1 TYR A 18 -4.650 3.889 1.105 1.00 0.00 C ATOM 233 CD2 TYR A 18 -6.125 3.816 -0.766 1.00 0.00 C ATOM 234 CE1 TYR A 18 -5.729 4.021 1.957 1.00 0.00 C ATOM 235 CE2 TYR A 18 -7.211 3.950 0.079 1.00 0.00 C ATOM 236 CZ TYR A 18 -7.007 4.051 1.440 1.00 0.00 C ATOM 237 OH TYR A 18 -8.085 4.184 2.285 1.00 0.00 O ATOM 0 H TYR A 18 -1.405 3.411 -2.202 1.00 0.00 H new ATOM 0 HA TYR A 18 -2.428 2.643 0.270 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -3.105 4.583 -1.235 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -4.006 3.435 -2.205 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.651 3.868 1.514 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.288 3.736 -1.831 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.573 4.100 3.023 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -8.213 3.975 -0.324 1.00 0.00 H new ATOM 0 HH TYR A 18 -8.691 3.423 2.165 1.00 0.00 H new ATOM 247 N TYR A 19 -3.421 0.736 -2.237 1.00 0.00 N ATOM 248 CA TYR A 19 -4.029 -0.549 -2.563 1.00 0.00 C ATOM 249 C TYR A 19 -3.285 -1.692 -1.879 1.00 0.00 C ATOM 250 O TYR A 19 -3.898 -2.628 -1.364 1.00 0.00 O ATOM 251 CB TYR A 19 -4.034 -0.765 -4.078 1.00 0.00 C ATOM 252 CG TYR A 19 -4.423 -2.167 -4.488 1.00 0.00 C ATOM 253 CD1 TYR A 19 -3.556 -3.235 -4.291 1.00 0.00 C ATOM 254 CD2 TYR A 19 -5.656 -2.424 -5.075 1.00 0.00 C ATOM 255 CE1 TYR A 19 -3.906 -4.518 -4.665 1.00 0.00 C ATOM 256 CE2 TYR A 19 -6.016 -3.704 -5.451 1.00 0.00 C ATOM 257 CZ TYR A 19 -5.137 -4.747 -5.245 1.00 0.00 C ATOM 258 OH TYR A 19 -5.490 -6.023 -5.618 1.00 0.00 O ATOM 0 H TYR A 19 -3.080 1.258 -3.044 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.057 -0.538 -2.200 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.725 -0.057 -4.535 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.042 -0.542 -4.472 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.592 -3.059 -3.838 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.345 -1.609 -5.240 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.220 -5.337 -4.504 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.980 -3.887 -5.903 1.00 0.00 H new ATOM 0 HH TYR A 19 -6.388 -6.013 -6.010 1.00 0.00 H new ATOM 268 N PHE A 20 -1.959 -1.610 -1.877 1.00 0.00 N ATOM 269 CA PHE A 20 -1.130 -2.637 -1.257 1.00 0.00 C ATOM 270 C PHE A 20 -1.392 -2.715 0.244 1.00 0.00 C ATOM 271 O PHE A 20 -1.392 -3.797 0.831 1.00 0.00 O ATOM 272 CB PHE A 20 0.351 -2.350 -1.513 1.00 0.00 C ATOM 273 CG PHE A 20 0.876 -2.980 -2.771 1.00 0.00 C ATOM 274 CD1 PHE A 20 0.242 -2.766 -3.984 1.00 0.00 C ATOM 275 CD2 PHE A 20 2.003 -3.785 -2.741 1.00 0.00 C ATOM 276 CE1 PHE A 20 0.721 -3.344 -5.144 1.00 0.00 C ATOM 277 CE2 PHE A 20 2.487 -4.367 -3.897 1.00 0.00 C ATOM 278 CZ PHE A 20 1.846 -4.145 -5.100 1.00 0.00 C ATOM 0 H PHE A 20 -1.435 -0.843 -2.298 1.00 0.00 H new ATOM 0 HA PHE A 20 -1.390 -3.597 -1.704 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.500 -1.272 -1.567 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.934 -2.710 -0.665 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.637 -2.140 -4.023 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.509 -3.960 -1.803 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.217 -3.170 -6.083 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.365 -4.995 -3.860 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.224 -4.597 -6.005 1.00 0.00 H new ATOM 288 N PHE A 21 -1.617 -1.559 0.860 1.00 0.00 N ATOM 289 CA PHE A 21 -1.880 -1.495 2.293 1.00 0.00 C ATOM 290 C PHE A 21 -3.289 -1.987 2.610 1.00 0.00 C ATOM 291 O PHE A 21 -3.506 -2.690 3.597 1.00 0.00 O ATOM 292 CB PHE A 21 -1.702 -0.063 2.803 1.00 0.00 C ATOM 293 CG PHE A 21 -2.052 0.106 4.253 1.00 0.00 C ATOM 294 CD1 PHE A 21 -1.175 -0.307 5.244 1.00 0.00 C ATOM 295 CD2 PHE A 21 -3.259 0.675 4.626 1.00 0.00 C ATOM 296 CE1 PHE A 21 -1.495 -0.152 6.580 1.00 0.00 C ATOM 297 CE2 PHE A 21 -3.584 0.832 5.961 1.00 0.00 C ATOM 298 CZ PHE A 21 -2.701 0.416 6.938 1.00 0.00 C ATOM 0 H PHE A 21 -1.622 -0.654 0.389 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.165 -2.145 2.797 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.667 0.242 2.650 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.323 0.606 2.207 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.231 -0.755 4.969 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -3.954 1.000 3.866 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -0.802 -0.475 7.343 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.527 1.279 6.239 1.00 0.00 H new ATOM 0 HZ PHE A 21 -2.954 0.535 7.981 1.00 0.00 H new ATOM 308 N VAL A 22 -4.244 -1.613 1.765 1.00 0.00 N ATOM 309 CA VAL A 22 -5.633 -2.016 1.954 1.00 0.00 C ATOM 310 C VAL A 22 -5.807 -3.513 1.723 1.00 0.00 C ATOM 311 O VAL A 22 -6.495 -4.192 2.485 1.00 0.00 O ATOM 312 CB VAL A 22 -6.573 -1.249 1.006 1.00 0.00 C ATOM 313 CG1 VAL A 22 -7.968 -1.854 1.033 1.00 0.00 C ATOM 314 CG2 VAL A 22 -6.617 0.226 1.377 1.00 0.00 C ATOM 0 H VAL A 22 -4.082 -1.032 0.943 1.00 0.00 H new ATOM 0 HA VAL A 22 -5.895 -1.778 2.985 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.185 -1.334 -0.009 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.618 -1.299 0.357 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.919 -2.896 0.716 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.368 -1.802 2.046 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.286 0.753 0.696 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.981 0.333 2.399 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.616 0.650 1.302 1.00 0.00 H new ATOM 324 N GLN A 23 -5.179 -4.020 0.668 1.00 0.00 N ATOM 325 CA GLN A 23 -5.264 -5.437 0.336 1.00 0.00 C ATOM 326 C GLN A 23 -4.779 -6.298 1.498 1.00 0.00 C ATOM 327 O GLN A 23 -5.352 -7.348 1.786 1.00 0.00 O ATOM 328 CB GLN A 23 -4.442 -5.741 -0.917 1.00 0.00 C ATOM 329 CG GLN A 23 -4.825 -7.045 -1.597 1.00 0.00 C ATOM 330 CD GLN A 23 -4.095 -8.241 -1.019 1.00 0.00 C ATOM 331 OE1 GLN A 23 -4.710 -9.144 -0.450 1.00 0.00 O ATOM 332 NE2 GLN A 23 -2.775 -8.254 -1.160 1.00 0.00 N ATOM 0 H GLN A 23 -4.605 -3.471 0.028 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.310 -5.676 0.141 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.562 -4.922 -1.627 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.386 -5.778 -0.648 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.900 -7.199 -1.500 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.608 -6.972 -2.663 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.306 -7.485 -1.638 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -2.230 -9.033 -0.790 1.00 0.00 H new ATOM 341 N GLU A 24 -3.718 -5.846 2.160 1.00 0.00 N ATOM 342 CA GLU A 24 -3.155 -6.577 3.290 1.00 0.00 C ATOM 343 C GLU A 24 -4.010 -6.390 4.539 1.00 0.00 C ATOM 344 O GLU A 24 -3.692 -6.911 5.608 1.00 0.00 O ATOM 345 CB GLU A 24 -1.724 -6.113 3.565 1.00 0.00 C ATOM 346 CG GLU A 24 -0.688 -6.769 2.667 1.00 0.00 C ATOM 347 CD GLU A 24 -0.668 -8.279 2.807 1.00 0.00 C ATOM 348 OE1 GLU A 24 -0.061 -8.777 3.779 1.00 0.00 O ATOM 349 OE2 GLU A 24 -1.260 -8.963 1.946 1.00 0.00 O ATOM 0 H GLU A 24 -3.232 -4.978 1.934 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.143 -7.636 3.034 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.671 -5.032 3.437 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.476 -6.324 4.605 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.894 -6.507 1.629 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.299 -6.372 2.907 1.00 0.00 H new ATOM 356 N LYS A 25 -5.099 -5.641 4.397 1.00 0.00 N ATOM 357 CA LYS A 25 -6.003 -5.384 5.512 1.00 0.00 C ATOM 358 C LYS A 25 -7.383 -5.976 5.241 1.00 0.00 C ATOM 359 O LYS A 25 -8.131 -6.279 6.172 1.00 0.00 O ATOM 360 CB LYS A 25 -6.122 -3.879 5.763 1.00 0.00 C ATOM 361 CG LYS A 25 -4.827 -3.236 6.227 1.00 0.00 C ATOM 362 CD LYS A 25 -4.662 -3.339 7.735 1.00 0.00 C ATOM 363 CE LYS A 25 -3.267 -2.922 8.173 1.00 0.00 C ATOM 364 NZ LYS A 25 -3.264 -2.365 9.554 1.00 0.00 N ATOM 0 H LYS A 25 -5.377 -5.201 3.520 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.590 -5.862 6.400 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.452 -3.391 4.846 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.894 -3.704 6.513 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.983 -3.718 5.734 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.813 -2.188 5.929 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.403 -2.708 8.227 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.853 -4.364 8.054 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.599 -3.782 8.127 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.876 -2.177 7.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.295 -2.092 9.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.881 -1.529 9.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.613 -3.084 10.219 1.00 0.00 H new ATOM 378 N ILE A 26 -7.712 -6.138 3.965 1.00 0.00 N ATOM 379 CA ILE A 26 -9.001 -6.695 3.574 1.00 0.00 C ATOM 380 C ILE A 26 -9.397 -7.855 4.482 1.00 0.00 C ATOM 381 O ILE A 26 -10.447 -7.843 5.125 1.00 0.00 O ATOM 382 CB ILE A 26 -8.983 -7.185 2.114 1.00 0.00 C ATOM 383 CG1 ILE A 26 -9.410 -6.058 1.171 1.00 0.00 C ATOM 384 CG2 ILE A 26 -9.893 -8.393 1.949 1.00 0.00 C ATOM 385 CD1 ILE A 26 -9.372 -6.447 -0.291 1.00 0.00 C ATOM 0 H ILE A 26 -7.104 -5.892 3.184 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.733 -5.894 3.671 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.966 -7.483 1.859 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.421 -5.743 1.429 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.759 -5.198 1.327 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.869 -8.727 0.912 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.549 -9.199 2.598 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.913 -8.120 2.219 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.687 -5.600 -0.901 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -8.357 -6.734 -0.565 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -10.045 -7.287 -0.462 1.00 0.00 H new ATOM 397 N PRO A 27 -8.536 -8.882 4.539 1.00 0.00 N ATOM 398 CA PRO A 27 -8.773 -10.069 5.367 1.00 0.00 C ATOM 399 C PRO A 27 -8.662 -9.766 6.858 1.00 0.00 C ATOM 400 O PRO A 27 -9.194 -10.501 7.690 1.00 0.00 O ATOM 401 CB PRO A 27 -7.664 -11.031 4.933 1.00 0.00 C ATOM 402 CG PRO A 27 -6.579 -10.150 4.418 1.00 0.00 C ATOM 403 CD PRO A 27 -7.266 -8.965 3.799 1.00 0.00 C ATOM 0 HA PRO A 27 -9.779 -10.467 5.231 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.317 -11.639 5.769 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -8.015 -11.718 4.163 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.914 -9.839 5.224 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.967 -10.674 3.684 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.676 -8.055 3.910 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.432 -9.109 2.731 1.00 0.00 H new ATOM 411 N GLU A 28 -7.969 -8.680 7.187 1.00 0.00 N ATOM 412 CA GLU A 28 -7.789 -8.282 8.578 1.00 0.00 C ATOM 413 C GLU A 28 -9.088 -7.730 9.158 1.00 0.00 C ATOM 414 O GLU A 28 -9.357 -7.869 10.352 1.00 0.00 O ATOM 415 CB GLU A 28 -6.681 -7.234 8.693 1.00 0.00 C ATOM 416 CG GLU A 28 -6.558 -6.627 10.080 1.00 0.00 C ATOM 417 CD GLU A 28 -6.284 -7.666 11.150 1.00 0.00 C ATOM 418 OE1 GLU A 28 -5.464 -8.573 10.898 1.00 0.00 O ATOM 419 OE2 GLU A 28 -6.889 -7.572 12.238 1.00 0.00 O ATOM 0 H GLU A 28 -7.524 -8.061 6.510 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.503 -9.166 9.148 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.730 -7.692 8.420 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -6.870 -6.438 7.973 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.755 -5.890 10.080 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.478 -6.095 10.323 1.00 0.00 H new ATOM 426 N LEU A 29 -9.890 -7.103 8.305 1.00 0.00 N ATOM 427 CA LEU A 29 -11.161 -6.529 8.731 1.00 0.00 C ATOM 428 C LEU A 29 -12.252 -7.593 8.778 1.00 0.00 C ATOM 429 O LEU A 29 -13.027 -7.661 9.733 1.00 0.00 O ATOM 430 CB LEU A 29 -11.576 -5.399 7.786 1.00 0.00 C ATOM 431 CG LEU A 29 -10.625 -4.205 7.709 1.00 0.00 C ATOM 432 CD1 LEU A 29 -10.801 -3.465 6.393 1.00 0.00 C ATOM 433 CD2 LEU A 29 -10.851 -3.266 8.885 1.00 0.00 C ATOM 0 H LEU A 29 -9.683 -6.979 7.314 1.00 0.00 H new ATOM 0 HA LEU A 29 -11.029 -6.126 9.735 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -11.689 -5.813 6.784 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.557 -5.037 8.094 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.602 -4.577 7.758 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -10.115 -2.618 6.357 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.587 -4.140 5.564 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -11.827 -3.105 6.312 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -10.165 -2.422 8.814 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.878 -2.902 8.867 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -10.672 -3.801 9.818 1.00 0.00 H new ATOM 445 N ARG A 30 -12.305 -8.425 7.743 1.00 0.00 N ATOM 446 CA ARG A 30 -13.300 -9.488 7.666 1.00 0.00 C ATOM 447 C ARG A 30 -13.456 -10.184 9.015 1.00 0.00 C ATOM 448 O ARG A 30 -14.567 -10.511 9.431 1.00 0.00 O ATOM 449 CB ARG A 30 -12.906 -10.508 6.596 1.00 0.00 C ATOM 450 CG ARG A 30 -13.091 -10.003 5.176 1.00 0.00 C ATOM 451 CD ARG A 30 -12.776 -11.085 4.154 1.00 0.00 C ATOM 452 NE ARG A 30 -13.670 -12.232 4.278 1.00 0.00 N ATOM 453 CZ ARG A 30 -13.574 -13.323 3.527 1.00 0.00 C ATOM 454 NH1 ARG A 30 -12.629 -13.415 2.602 1.00 0.00 N ATOM 455 NH2 ARG A 30 -14.426 -14.326 3.699 1.00 0.00 N ATOM 0 H ARG A 30 -11.670 -8.383 6.946 1.00 0.00 H new ATOM 0 HA ARG A 30 -14.256 -9.039 7.395 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.862 -10.788 6.740 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.500 -11.412 6.731 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.117 -9.661 5.041 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.444 -9.142 5.008 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.857 -10.669 3.150 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.745 -11.414 4.281 1.00 0.00 H new ATOM 0 HE ARG A 30 -14.409 -12.193 4.980 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.973 -12.646 2.465 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.558 -14.254 2.027 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -15.156 -14.259 4.409 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -14.351 -15.163 3.121 1.00 0.00 H new ATOM 469 N ARG A 31 -12.335 -10.408 9.693 1.00 0.00 N ATOM 470 CA ARG A 31 -12.348 -11.067 10.994 1.00 0.00 C ATOM 471 C ARG A 31 -12.963 -10.160 12.057 1.00 0.00 C ATOM 472 O ARG A 31 -13.719 -10.617 12.914 1.00 0.00 O ATOM 473 CB ARG A 31 -10.928 -11.461 11.403 1.00 0.00 C ATOM 474 CG ARG A 31 -10.276 -12.457 10.458 1.00 0.00 C ATOM 475 CD ARG A 31 -9.040 -13.089 11.081 1.00 0.00 C ATOM 476 NE ARG A 31 -8.528 -14.196 10.278 1.00 0.00 N ATOM 477 CZ ARG A 31 -7.389 -14.827 10.540 1.00 0.00 C ATOM 478 NH1 ARG A 31 -6.649 -14.465 11.579 1.00 0.00 N ATOM 479 NH2 ARG A 31 -6.989 -15.825 9.762 1.00 0.00 N ATOM 0 H ARG A 31 -11.407 -10.143 9.363 1.00 0.00 H new ATOM 0 HA ARG A 31 -12.958 -11.967 10.912 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.311 -10.564 11.453 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.953 -11.887 12.406 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -10.993 -13.236 10.198 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -10.001 -11.954 9.531 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.263 -12.333 11.193 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.282 -13.448 12.081 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.074 -14.501 9.473 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.954 -13.700 12.180 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.775 -14.952 11.777 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.556 -16.107 8.963 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.114 -16.309 9.963 1.00 0.00 H new ATOM 493 N ARG A 32 -12.632 -8.875 11.993 1.00 0.00 N ATOM 494 CA ARG A 32 -13.149 -7.904 12.951 1.00 0.00 C ATOM 495 C ARG A 32 -14.674 -7.905 12.954 1.00 0.00 C ATOM 496 O ARG A 32 -15.303 -7.848 14.011 1.00 0.00 O ATOM 497 CB ARG A 32 -12.630 -6.503 12.621 1.00 0.00 C ATOM 498 CG ARG A 32 -11.181 -6.281 13.023 1.00 0.00 C ATOM 499 CD ARG A 32 -10.861 -4.800 13.158 1.00 0.00 C ATOM 500 NE ARG A 32 -9.581 -4.575 13.825 1.00 0.00 N ATOM 501 CZ ARG A 32 -9.394 -4.740 15.129 1.00 0.00 C ATOM 502 NH1 ARG A 32 -10.398 -5.130 15.902 1.00 0.00 N ATOM 503 NH2 ARG A 32 -8.200 -4.515 15.663 1.00 0.00 N ATOM 0 H ARG A 32 -12.008 -8.481 11.288 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.800 -8.188 13.944 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.732 -6.330 11.550 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -13.255 -5.765 13.124 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.983 -6.785 13.969 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.523 -6.730 12.279 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.840 -4.342 12.169 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.654 -4.308 13.720 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.788 -4.275 13.258 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.317 -5.304 15.495 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -10.251 -5.256 16.904 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.425 -4.215 15.071 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.057 -4.642 16.665 1.00 0.00 H new ATOM 517 N GLY A 33 -15.264 -7.970 11.765 1.00 0.00 N ATOM 518 CA GLY A 33 -16.712 -7.976 11.653 1.00 0.00 C ATOM 519 C GLY A 33 -17.230 -6.858 10.770 1.00 0.00 C ATOM 520 O GLY A 33 -18.223 -6.208 11.098 1.00 0.00 O ATOM 0 H GLY A 33 -14.766 -8.019 10.876 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -17.038 -8.934 11.249 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -17.151 -7.883 12.647 1.00 0.00 H new ATOM 524 N LEU A 34 -16.555 -6.631 9.648 1.00 0.00 N ATOM 525 CA LEU A 34 -16.953 -5.583 8.715 1.00 0.00 C ATOM 526 C LEU A 34 -17.153 -6.149 7.313 1.00 0.00 C ATOM 527 O LEU A 34 -16.415 -7.022 6.858 1.00 0.00 O ATOM 528 CB LEU A 34 -15.899 -4.474 8.684 1.00 0.00 C ATOM 529 CG LEU A 34 -15.740 -3.663 9.970 1.00 0.00 C ATOM 530 CD1 LEU A 34 -14.483 -2.810 9.911 1.00 0.00 C ATOM 531 CD2 LEU A 34 -16.967 -2.792 10.206 1.00 0.00 C ATOM 0 H LEU A 34 -15.730 -7.159 9.363 1.00 0.00 H new ATOM 0 HA LEU A 34 -17.900 -5.167 9.057 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -14.936 -4.922 8.440 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -16.146 -3.788 7.874 1.00 0.00 H new ATOM 0 HG LEU A 34 -15.645 -4.357 10.805 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -14.387 -2.240 10.835 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.612 -3.454 9.789 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.548 -2.124 9.066 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -16.837 -2.222 11.126 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -17.093 -2.106 9.368 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -17.851 -3.424 10.293 1.00 0.00 H new ATOM 543 N PRO A 35 -18.176 -5.639 6.610 1.00 0.00 N ATOM 544 CA PRO A 35 -18.496 -6.077 5.248 1.00 0.00 C ATOM 545 C PRO A 35 -17.447 -5.631 4.234 1.00 0.00 C ATOM 546 O PRO A 35 -17.598 -4.596 3.585 1.00 0.00 O ATOM 547 CB PRO A 35 -19.838 -5.399 4.963 1.00 0.00 C ATOM 548 CG PRO A 35 -19.853 -4.202 5.851 1.00 0.00 C ATOM 549 CD PRO A 35 -19.097 -4.596 7.090 1.00 0.00 C ATOM 0 HA PRO A 35 -18.526 -7.163 5.166 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -19.923 -5.115 3.914 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -20.673 -6.065 5.182 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -19.384 -3.348 5.363 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -20.874 -3.909 6.094 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -18.559 -3.750 7.518 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -19.764 -4.974 7.865 1.00 0.00 H new ATOM 557 N VAL A 36 -16.386 -6.420 4.103 1.00 0.00 N ATOM 558 CA VAL A 36 -15.313 -6.106 3.166 1.00 0.00 C ATOM 559 C VAL A 36 -15.069 -7.262 2.202 1.00 0.00 C ATOM 560 O VAL A 36 -14.494 -8.284 2.575 1.00 0.00 O ATOM 561 CB VAL A 36 -14.000 -5.783 3.904 1.00 0.00 C ATOM 562 CG1 VAL A 36 -13.949 -4.312 4.285 1.00 0.00 C ATOM 563 CG2 VAL A 36 -13.850 -6.666 5.134 1.00 0.00 C ATOM 0 H VAL A 36 -16.246 -7.280 4.633 1.00 0.00 H new ATOM 0 HA VAL A 36 -15.631 -5.228 2.604 1.00 0.00 H new ATOM 0 HB VAL A 36 -13.166 -5.988 3.233 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -13.014 -4.103 4.805 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -14.007 -3.701 3.384 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -14.789 -4.076 4.939 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -12.917 -6.425 5.644 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.688 -6.494 5.810 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -13.838 -7.713 4.831 1.00 0.00 H new ATOM 573 N ALA A 37 -15.513 -7.093 0.960 1.00 0.00 N ATOM 574 CA ALA A 37 -15.341 -8.121 -0.059 1.00 0.00 C ATOM 575 C ALA A 37 -14.077 -7.878 -0.876 1.00 0.00 C ATOM 576 O ALA A 37 -13.363 -8.818 -1.226 1.00 0.00 O ATOM 577 CB ALA A 37 -16.559 -8.170 -0.968 1.00 0.00 C ATOM 0 H ALA A 37 -15.994 -6.254 0.636 1.00 0.00 H new ATOM 0 HA ALA A 37 -15.237 -9.083 0.443 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -16.418 -8.942 -1.725 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.445 -8.400 -0.377 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -16.688 -7.204 -1.455 1.00 0.00 H new ATOM 583 N ARG A 38 -13.806 -6.613 -1.177 1.00 0.00 N ATOM 584 CA ARG A 38 -12.628 -6.248 -1.955 1.00 0.00 C ATOM 585 C ARG A 38 -12.036 -4.931 -1.460 1.00 0.00 C ATOM 586 O ARG A 38 -12.608 -4.267 -0.595 1.00 0.00 O ATOM 587 CB ARG A 38 -12.987 -6.132 -3.438 1.00 0.00 C ATOM 588 CG ARG A 38 -13.930 -4.981 -3.748 1.00 0.00 C ATOM 589 CD ARG A 38 -14.088 -4.780 -5.248 1.00 0.00 C ATOM 590 NE ARG A 38 -15.376 -4.183 -5.587 1.00 0.00 N ATOM 591 CZ ARG A 38 -16.543 -4.786 -5.382 1.00 0.00 C ATOM 592 NH1 ARG A 38 -16.581 -5.996 -4.842 1.00 0.00 N ATOM 593 NH2 ARG A 38 -17.673 -4.178 -5.718 1.00 0.00 N ATOM 0 H ARG A 38 -14.386 -5.823 -0.894 1.00 0.00 H new ATOM 0 HA ARG A 38 -11.882 -7.032 -1.828 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.071 -6.006 -4.016 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -13.446 -7.065 -3.766 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -14.905 -5.177 -3.301 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -13.550 -4.065 -3.295 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -13.285 -4.141 -5.615 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -13.989 -5.740 -5.755 1.00 0.00 H new ATOM 0 HE ARG A 38 -15.381 -3.252 -6.004 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -15.714 -6.466 -4.583 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -17.477 -6.457 -4.686 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -17.647 -3.247 -6.134 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -18.568 -4.641 -5.560 1.00 0.00 H new ATOM 607 N VAL A 39 -10.886 -4.560 -2.013 1.00 0.00 N ATOM 608 CA VAL A 39 -10.217 -3.323 -1.629 1.00 0.00 C ATOM 609 C VAL A 39 -11.201 -2.160 -1.575 1.00 0.00 C ATOM 610 O VAL A 39 -11.298 -1.463 -0.564 1.00 0.00 O ATOM 611 CB VAL A 39 -9.079 -2.973 -2.606 1.00 0.00 C ATOM 612 CG1 VAL A 39 -8.482 -1.617 -2.268 1.00 0.00 C ATOM 613 CG2 VAL A 39 -8.010 -4.055 -2.587 1.00 0.00 C ATOM 0 H VAL A 39 -10.398 -5.099 -2.729 1.00 0.00 H new ATOM 0 HA VAL A 39 -9.796 -3.486 -0.637 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.492 -2.919 -3.613 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.680 -1.388 -2.969 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -9.255 -0.852 -2.338 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.083 -1.638 -1.254 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -7.213 -3.792 -3.283 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.599 -4.143 -1.581 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.451 -5.007 -2.883 1.00 0.00 H new ATOM 623 N ALA A 40 -11.927 -1.955 -2.668 1.00 0.00 N ATOM 624 CA ALA A 40 -12.905 -0.877 -2.743 1.00 0.00 C ATOM 625 C ALA A 40 -13.745 -0.807 -1.472 1.00 0.00 C ATOM 626 O ALA A 40 -14.080 0.278 -0.996 1.00 0.00 O ATOM 627 CB ALA A 40 -13.801 -1.061 -3.960 1.00 0.00 C ATOM 0 H ALA A 40 -11.857 -2.521 -3.514 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.364 0.064 -2.842 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -14.527 -0.249 -4.004 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -13.193 -1.053 -4.864 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -14.326 -2.013 -3.885 1.00 0.00 H new ATOM 633 N ASP A 41 -14.084 -1.971 -0.928 1.00 0.00 N ATOM 634 CA ASP A 41 -14.884 -2.041 0.289 1.00 0.00 C ATOM 635 C ASP A 41 -14.039 -1.710 1.515 1.00 0.00 C ATOM 636 O ASP A 41 -14.509 -1.059 2.448 1.00 0.00 O ATOM 637 CB ASP A 41 -15.500 -3.433 0.440 1.00 0.00 C ATOM 638 CG ASP A 41 -16.732 -3.617 -0.425 1.00 0.00 C ATOM 639 OD1 ASP A 41 -17.530 -2.663 -0.533 1.00 0.00 O ATOM 640 OD2 ASP A 41 -16.896 -4.716 -0.994 1.00 0.00 O ATOM 0 H ASP A 41 -13.817 -2.878 -1.310 1.00 0.00 H new ATOM 0 HA ASP A 41 -15.684 -1.304 0.212 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -14.758 -4.186 0.176 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -15.765 -3.599 1.484 1.00 0.00 H new ATOM 645 N ALA A 42 -12.790 -2.163 1.507 1.00 0.00 N ATOM 646 CA ALA A 42 -11.879 -1.914 2.618 1.00 0.00 C ATOM 647 C ALA A 42 -11.098 -0.622 2.408 1.00 0.00 C ATOM 648 O ALA A 42 -10.126 -0.351 3.113 1.00 0.00 O ATOM 649 CB ALA A 42 -10.926 -3.087 2.792 1.00 0.00 C ATOM 0 H ALA A 42 -12.385 -2.705 0.743 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.473 -1.805 3.525 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -10.252 -2.887 3.625 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.497 -3.993 2.996 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.345 -3.223 1.880 1.00 0.00 H new ATOM 655 N ILE A 43 -11.529 0.174 1.435 1.00 0.00 N ATOM 656 CA ILE A 43 -10.870 1.438 1.133 1.00 0.00 C ATOM 657 C ILE A 43 -11.087 2.451 2.251 1.00 0.00 C ATOM 658 O ILE A 43 -10.142 2.966 2.850 1.00 0.00 O ATOM 659 CB ILE A 43 -11.377 2.036 -0.192 1.00 0.00 C ATOM 660 CG1 ILE A 43 -10.522 1.541 -1.361 1.00 0.00 C ATOM 661 CG2 ILE A 43 -11.366 3.555 -0.127 1.00 0.00 C ATOM 662 CD1 ILE A 43 -10.917 2.137 -2.694 1.00 0.00 C ATOM 0 H ILE A 43 -12.332 -0.035 0.842 1.00 0.00 H new ATOM 0 HA ILE A 43 -9.805 1.224 1.041 1.00 0.00 H new ATOM 0 HB ILE A 43 -12.404 1.707 -0.352 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.477 1.778 -1.162 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -10.597 0.455 -1.421 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -11.727 3.962 -1.071 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -12.014 3.889 0.684 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -10.349 3.904 0.053 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.269 1.741 -3.476 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -11.952 1.878 -2.916 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -10.815 3.221 -2.652 1.00 0.00 H new ATOM 674 N PRO A 44 -12.362 2.746 2.543 1.00 0.00 N ATOM 675 CA PRO A 44 -12.735 3.698 3.593 1.00 0.00 C ATOM 676 C PRO A 44 -12.435 3.167 4.991 1.00 0.00 C ATOM 677 O PRO A 44 -11.995 3.911 5.867 1.00 0.00 O ATOM 678 CB PRO A 44 -14.244 3.869 3.399 1.00 0.00 C ATOM 679 CG PRO A 44 -14.686 2.608 2.740 1.00 0.00 C ATOM 680 CD PRO A 44 -13.540 2.171 1.871 1.00 0.00 C ATOM 0 HA PRO A 44 -12.173 4.629 3.516 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -14.752 4.017 4.352 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -14.468 4.738 2.781 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.928 1.845 3.480 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.585 2.772 2.146 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -13.476 1.085 1.807 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.643 2.544 0.852 1.00 0.00 H new ATOM 688 N TYR A 45 -12.678 1.877 5.193 1.00 0.00 N ATOM 689 CA TYR A 45 -12.435 1.247 6.484 1.00 0.00 C ATOM 690 C TYR A 45 -10.949 1.264 6.829 1.00 0.00 C ATOM 691 O TYR A 45 -10.551 0.883 7.930 1.00 0.00 O ATOM 692 CB TYR A 45 -12.951 -0.193 6.478 1.00 0.00 C ATOM 693 CG TYR A 45 -14.428 -0.306 6.173 1.00 0.00 C ATOM 694 CD1 TYR A 45 -15.365 0.417 6.900 1.00 0.00 C ATOM 695 CD2 TYR A 45 -14.886 -1.135 5.157 1.00 0.00 C ATOM 696 CE1 TYR A 45 -16.714 0.317 6.626 1.00 0.00 C ATOM 697 CE2 TYR A 45 -16.235 -1.242 4.875 1.00 0.00 C ATOM 698 CZ TYR A 45 -17.145 -0.513 5.612 1.00 0.00 C ATOM 699 OH TYR A 45 -18.488 -0.615 5.335 1.00 0.00 O ATOM 0 H TYR A 45 -13.043 1.247 4.479 1.00 0.00 H new ATOM 0 HA TYR A 45 -12.972 1.816 7.243 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -12.391 -0.768 5.740 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -12.754 -0.645 7.450 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -15.032 1.069 7.694 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -14.176 -1.706 4.577 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -17.429 0.886 7.203 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -16.574 -1.892 4.082 1.00 0.00 H new ATOM 0 HH TYR A 45 -18.622 -1.240 4.592 1.00 0.00 H new ATOM 709 N CYS A 46 -10.134 1.712 5.881 1.00 0.00 N ATOM 710 CA CYS A 46 -8.691 1.780 6.082 1.00 0.00 C ATOM 711 C CYS A 46 -8.156 3.160 5.713 1.00 0.00 C ATOM 712 O CYS A 46 -7.022 3.293 5.252 1.00 0.00 O ATOM 713 CB CYS A 46 -7.987 0.707 5.250 1.00 0.00 C ATOM 714 SG CYS A 46 -8.387 -0.986 5.741 1.00 0.00 S ATOM 0 H CYS A 46 -10.448 2.034 4.965 1.00 0.00 H new ATOM 0 HA CYS A 46 -8.487 1.601 7.138 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -8.253 0.843 4.202 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -6.909 0.851 5.327 1.00 0.00 H new ATOM 0 HG CYS A 46 -9.209 -1.505 4.878 1.00 0.00 H new ATOM 720 N SER A 47 -8.979 4.183 5.915 1.00 0.00 N ATOM 721 CA SER A 47 -8.591 5.552 5.598 1.00 0.00 C ATOM 722 C SER A 47 -8.004 6.248 6.823 1.00 0.00 C ATOM 723 O SER A 47 -7.213 7.183 6.700 1.00 0.00 O ATOM 724 CB SER A 47 -9.796 6.340 5.079 1.00 0.00 C ATOM 725 OG SER A 47 -9.409 7.627 4.629 1.00 0.00 O ATOM 0 H SER A 47 -9.920 4.090 6.297 1.00 0.00 H new ATOM 0 HA SER A 47 -7.828 5.516 4.821 1.00 0.00 H new ATOM 0 HB2 SER A 47 -10.268 5.793 4.263 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.539 6.436 5.870 1.00 0.00 H new ATOM 0 HG SER A 47 -10.197 8.109 4.301 1.00 0.00 H new ATOM 731 N SER A 48 -8.399 5.785 8.004 1.00 0.00 N ATOM 732 CA SER A 48 -7.917 6.364 9.253 1.00 0.00 C ATOM 733 C SER A 48 -6.582 5.745 9.659 1.00 0.00 C ATOM 734 O SER A 48 -5.727 6.415 10.237 1.00 0.00 O ATOM 735 CB SER A 48 -8.947 6.160 10.366 1.00 0.00 C ATOM 736 OG SER A 48 -8.381 6.424 11.638 1.00 0.00 O ATOM 0 H SER A 48 -9.052 5.010 8.123 1.00 0.00 H new ATOM 0 HA SER A 48 -7.770 7.433 9.096 1.00 0.00 H new ATOM 0 HB2 SER A 48 -9.801 6.817 10.201 1.00 0.00 H new ATOM 0 HB3 SER A 48 -9.322 5.137 10.336 1.00 0.00 H new ATOM 0 HG SER A 48 -9.059 6.288 12.332 1.00 0.00 H new ATOM 742 N ASP A 49 -6.415 4.464 9.351 1.00 0.00 N ATOM 743 CA ASP A 49 -5.184 3.754 9.683 1.00 0.00 C ATOM 744 C ASP A 49 -4.067 4.120 8.710 1.00 0.00 C ATOM 745 O ASP A 49 -2.932 4.364 9.118 1.00 0.00 O ATOM 746 CB ASP A 49 -5.421 2.243 9.662 1.00 0.00 C ATOM 747 CG ASP A 49 -6.508 1.841 8.684 1.00 0.00 C ATOM 748 OD1 ASP A 49 -6.252 1.884 7.462 1.00 0.00 O ATOM 749 OD2 ASP A 49 -7.615 1.483 9.139 1.00 0.00 O ATOM 0 H ASP A 49 -7.115 3.896 8.873 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.880 4.052 10.686 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.493 1.736 9.398 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.694 1.907 10.662 1.00 0.00 H new ATOM 754 N TRP A 50 -4.397 4.153 7.424 1.00 0.00 N ATOM 755 CA TRP A 50 -3.420 4.488 6.394 1.00 0.00 C ATOM 756 C TRP A 50 -2.816 5.866 6.644 1.00 0.00 C ATOM 757 O TRP A 50 -1.639 6.096 6.368 1.00 0.00 O ATOM 758 CB TRP A 50 -4.073 4.447 5.011 1.00 0.00 C ATOM 759 CG TRP A 50 -3.201 5.001 3.926 1.00 0.00 C ATOM 760 CD1 TRP A 50 -3.356 6.194 3.279 1.00 0.00 C ATOM 761 CD2 TRP A 50 -2.039 4.384 3.361 1.00 0.00 C ATOM 762 NE1 TRP A 50 -2.361 6.355 2.344 1.00 0.00 N ATOM 763 CE2 TRP A 50 -1.540 5.259 2.376 1.00 0.00 C ATOM 764 CE3 TRP A 50 -1.371 3.180 3.592 1.00 0.00 C ATOM 765 CZ2 TRP A 50 -0.405 4.965 1.625 1.00 0.00 C ATOM 766 CZ3 TRP A 50 -0.245 2.888 2.845 1.00 0.00 C ATOM 767 CH2 TRP A 50 0.229 3.777 1.872 1.00 0.00 C ATOM 0 H TRP A 50 -5.332 3.952 7.070 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.620 3.749 6.433 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -4.331 3.416 4.769 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -5.006 5.010 5.041 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -4.144 6.906 3.473 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -2.252 7.160 1.727 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -1.728 2.489 4.341 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -0.038 5.650 0.875 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.278 1.958 3.015 1.00 0.00 H new ATOM 0 HH2 TRP A 50 1.112 3.520 1.305 1.00 0.00 H new ATOM 778 N ALA A 51 -3.629 6.777 7.167 1.00 0.00 N ATOM 779 CA ALA A 51 -3.172 8.131 7.456 1.00 0.00 C ATOM 780 C ALA A 51 -2.137 8.135 8.576 1.00 0.00 C ATOM 781 O ALA A 51 -1.285 9.022 8.645 1.00 0.00 O ATOM 782 CB ALA A 51 -4.352 9.019 7.822 1.00 0.00 C ATOM 0 H ALA A 51 -4.607 6.603 7.399 1.00 0.00 H new ATOM 0 HA ALA A 51 -2.698 8.527 6.558 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -3.996 10.027 8.035 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.055 9.051 6.990 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -4.851 8.616 8.703 1.00 0.00 H new ATOM 788 N LEU A 52 -2.217 7.139 9.451 1.00 0.00 N ATOM 789 CA LEU A 52 -1.286 7.027 10.570 1.00 0.00 C ATOM 790 C LEU A 52 0.128 6.743 10.075 1.00 0.00 C ATOM 791 O LEU A 52 1.108 7.192 10.672 1.00 0.00 O ATOM 792 CB LEU A 52 -1.737 5.920 11.525 1.00 0.00 C ATOM 793 CG LEU A 52 -3.117 6.100 12.158 1.00 0.00 C ATOM 794 CD1 LEU A 52 -3.482 4.886 12.998 1.00 0.00 C ATOM 795 CD2 LEU A 52 -3.156 7.367 13.002 1.00 0.00 C ATOM 0 H LEU A 52 -2.916 6.397 9.408 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.280 7.978 11.103 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -1.729 4.974 10.983 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.001 5.835 12.325 1.00 0.00 H new ATOM 0 HG LEU A 52 -3.852 6.197 11.359 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.467 5.033 13.440 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.496 3.998 12.367 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.744 4.756 13.790 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.146 7.479 13.445 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.410 7.300 13.794 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.940 8.230 12.372 1.00 0.00 H new ATOM 807 N LEU A 53 0.228 5.997 8.982 1.00 0.00 N ATOM 808 CA LEU A 53 1.523 5.655 8.404 1.00 0.00 C ATOM 809 C LEU A 53 2.367 6.906 8.180 1.00 0.00 C ATOM 810 O LEU A 53 1.835 8.002 8.004 1.00 0.00 O ATOM 811 CB LEU A 53 1.334 4.909 7.082 1.00 0.00 C ATOM 812 CG LEU A 53 1.111 3.400 7.188 1.00 0.00 C ATOM 813 CD1 LEU A 53 0.584 2.845 5.874 1.00 0.00 C ATOM 814 CD2 LEU A 53 2.399 2.697 7.589 1.00 0.00 C ATOM 0 H LEU A 53 -0.572 5.617 8.477 1.00 0.00 H new ATOM 0 HA LEU A 53 2.047 5.007 9.107 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.483 5.346 6.560 1.00 0.00 H new ATOM 0 HB3 LEU A 53 2.213 5.083 6.461 1.00 0.00 H new ATOM 0 HG LEU A 53 0.365 3.216 7.961 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.431 1.770 5.968 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.363 3.326 5.630 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.306 3.041 5.081 1.00 0.00 H new ATOM 0 HD21 LEU A 53 2.221 1.624 7.660 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.167 2.889 6.840 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.733 3.074 8.556 1.00 0.00 H new ATOM 826 N ARG A 54 3.684 6.733 8.184 1.00 0.00 N ATOM 827 CA ARG A 54 4.602 7.848 7.980 1.00 0.00 C ATOM 828 C ARG A 54 5.036 7.933 6.520 1.00 0.00 C ATOM 829 O ARG A 54 4.841 6.995 5.749 1.00 0.00 O ATOM 830 CB ARG A 54 5.829 7.697 8.880 1.00 0.00 C ATOM 831 CG ARG A 54 5.503 7.190 10.275 1.00 0.00 C ATOM 832 CD ARG A 54 6.731 7.196 11.172 1.00 0.00 C ATOM 833 NE ARG A 54 6.380 7.363 12.580 1.00 0.00 N ATOM 834 CZ ARG A 54 7.278 7.475 13.553 1.00 0.00 C ATOM 835 NH1 ARG A 54 8.573 7.440 13.271 1.00 0.00 N ATOM 836 NH2 ARG A 54 6.880 7.624 14.809 1.00 0.00 N ATOM 0 H ARG A 54 4.140 5.832 8.326 1.00 0.00 H new ATOM 0 HA ARG A 54 4.080 8.769 8.241 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.533 7.011 8.409 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.330 8.661 8.961 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.725 7.813 10.717 1.00 0.00 H new ATOM 0 HG3 ARG A 54 5.103 6.178 10.211 1.00 0.00 H new ATOM 0 HD2 ARG A 54 7.278 6.262 11.043 1.00 0.00 H new ATOM 0 HD3 ARG A 54 7.399 8.002 10.867 1.00 0.00 H new ATOM 0 HE ARG A 54 5.392 7.395 12.830 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.882 7.327 12.305 1.00 0.00 H new ATOM 0 HH12 ARG A 54 9.260 7.526 14.020 1.00 0.00 H new ATOM 0 HH21 ARG A 54 5.884 7.653 15.028 1.00 0.00 H new ATOM 0 HH22 ARG A 54 7.570 7.710 15.556 1.00 0.00 H new ATOM 850 N GLU A 55 5.626 9.066 6.148 1.00 0.00 N ATOM 851 CA GLU A 55 6.086 9.274 4.780 1.00 0.00 C ATOM 852 C GLU A 55 6.939 8.100 4.309 1.00 0.00 C ATOM 853 O GLU A 55 6.704 7.538 3.239 1.00 0.00 O ATOM 854 CB GLU A 55 6.888 10.573 4.680 1.00 0.00 C ATOM 855 CG GLU A 55 6.021 11.817 4.576 1.00 0.00 C ATOM 856 CD GLU A 55 6.837 13.090 4.474 1.00 0.00 C ATOM 857 OE1 GLU A 55 7.704 13.312 5.346 1.00 0.00 O ATOM 858 OE2 GLU A 55 6.609 13.865 3.521 1.00 0.00 O ATOM 0 H GLU A 55 5.796 9.853 6.775 1.00 0.00 H new ATOM 0 HA GLU A 55 5.209 9.346 4.136 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.532 10.661 5.555 1.00 0.00 H new ATOM 0 HB3 GLU A 55 7.540 10.521 3.808 1.00 0.00 H new ATOM 0 HG2 GLU A 55 5.375 11.733 3.702 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.371 11.876 5.449 1.00 0.00 H new ATOM 865 N GLU A 56 7.931 7.735 5.116 1.00 0.00 N ATOM 866 CA GLU A 56 8.819 6.628 4.780 1.00 0.00 C ATOM 867 C GLU A 56 8.022 5.379 4.422 1.00 0.00 C ATOM 868 O GLU A 56 8.288 4.727 3.412 1.00 0.00 O ATOM 869 CB GLU A 56 9.761 6.329 5.949 1.00 0.00 C ATOM 870 CG GLU A 56 10.615 7.515 6.363 1.00 0.00 C ATOM 871 CD GLU A 56 11.401 7.253 7.632 1.00 0.00 C ATOM 872 OE1 GLU A 56 10.814 6.715 8.595 1.00 0.00 O ATOM 873 OE2 GLU A 56 12.605 7.585 7.663 1.00 0.00 O ATOM 0 H GLU A 56 8.139 8.189 6.005 1.00 0.00 H new ATOM 0 HA GLU A 56 9.410 6.920 3.912 1.00 0.00 H new ATOM 0 HB2 GLU A 56 9.171 6.001 6.805 1.00 0.00 H new ATOM 0 HB3 GLU A 56 10.414 5.500 5.675 1.00 0.00 H new ATOM 0 HG2 GLU A 56 11.306 7.760 5.556 1.00 0.00 H new ATOM 0 HG3 GLU A 56 9.975 8.385 6.510 1.00 0.00 H new ATOM 880 N GLU A 57 7.041 5.049 5.258 1.00 0.00 N ATOM 881 CA GLU A 57 6.205 3.877 5.030 1.00 0.00 C ATOM 882 C GLU A 57 5.489 3.973 3.685 1.00 0.00 C ATOM 883 O GLU A 57 5.608 3.084 2.841 1.00 0.00 O ATOM 884 CB GLU A 57 5.181 3.726 6.156 1.00 0.00 C ATOM 885 CG GLU A 57 5.795 3.748 7.545 1.00 0.00 C ATOM 886 CD GLU A 57 6.409 2.417 7.932 1.00 0.00 C ATOM 887 OE1 GLU A 57 7.085 1.804 7.080 1.00 0.00 O ATOM 888 OE2 GLU A 57 6.213 1.989 9.089 1.00 0.00 O ATOM 0 H GLU A 57 6.807 5.577 6.099 1.00 0.00 H new ATOM 0 HA GLU A 57 6.851 2.999 5.017 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.448 4.529 6.079 1.00 0.00 H new ATOM 0 HB3 GLU A 57 4.641 2.789 6.021 1.00 0.00 H new ATOM 0 HG2 GLU A 57 6.560 4.523 7.588 1.00 0.00 H new ATOM 0 HG3 GLU A 57 5.029 4.016 8.273 1.00 0.00 H new ATOM 895 N LYS A 58 4.744 5.055 3.494 1.00 0.00 N ATOM 896 CA LYS A 58 4.007 5.270 2.254 1.00 0.00 C ATOM 897 C LYS A 58 4.909 5.054 1.043 1.00 0.00 C ATOM 898 O LYS A 58 4.522 4.390 0.081 1.00 0.00 O ATOM 899 CB LYS A 58 3.422 6.684 2.222 1.00 0.00 C ATOM 900 CG LYS A 58 2.556 7.011 3.425 1.00 0.00 C ATOM 901 CD LYS A 58 1.596 8.150 3.127 1.00 0.00 C ATOM 902 CE LYS A 58 0.380 8.107 4.041 1.00 0.00 C ATOM 903 NZ LYS A 58 -0.459 9.329 3.904 1.00 0.00 N ATOM 0 H LYS A 58 4.634 5.799 4.183 1.00 0.00 H new ATOM 0 HA LYS A 58 3.193 4.547 2.214 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.238 7.405 2.166 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.829 6.802 1.315 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.992 6.126 3.720 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.191 7.280 4.269 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.111 9.103 3.249 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.273 8.093 2.087 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.219 7.227 3.807 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.707 8.005 5.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -1.277 9.262 4.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.105 10.167 4.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.792 9.413 2.922 1.00 0.00 H new ATOM 917 N GLU A 59 6.112 5.617 1.097 1.00 0.00 N ATOM 918 CA GLU A 59 7.067 5.484 0.004 1.00 0.00 C ATOM 919 C GLU A 59 7.420 4.018 -0.236 1.00 0.00 C ATOM 920 O GLU A 59 7.373 3.533 -1.366 1.00 0.00 O ATOM 921 CB GLU A 59 8.338 6.281 0.306 1.00 0.00 C ATOM 922 CG GLU A 59 8.206 7.768 0.017 1.00 0.00 C ATOM 923 CD GLU A 59 9.303 8.588 0.668 1.00 0.00 C ATOM 924 OE1 GLU A 59 9.181 8.887 1.875 1.00 0.00 O ATOM 925 OE2 GLU A 59 10.280 8.932 -0.028 1.00 0.00 O ATOM 0 H GLU A 59 6.448 6.169 1.886 1.00 0.00 H new ATOM 0 HA GLU A 59 6.603 5.882 -0.898 1.00 0.00 H new ATOM 0 HB2 GLU A 59 8.602 6.145 1.355 1.00 0.00 H new ATOM 0 HB3 GLU A 59 9.160 5.876 -0.284 1.00 0.00 H new ATOM 0 HG2 GLU A 59 8.229 7.928 -1.061 1.00 0.00 H new ATOM 0 HG3 GLU A 59 7.237 8.119 0.371 1.00 0.00 H new ATOM 932 N LYS A 60 7.774 3.318 0.837 1.00 0.00 N ATOM 933 CA LYS A 60 8.133 1.908 0.746 1.00 0.00 C ATOM 934 C LYS A 60 7.052 1.117 0.017 1.00 0.00 C ATOM 935 O LYS A 60 7.337 0.389 -0.934 1.00 0.00 O ATOM 936 CB LYS A 60 8.352 1.325 2.144 1.00 0.00 C ATOM 937 CG LYS A 60 8.347 -0.193 2.178 1.00 0.00 C ATOM 938 CD LYS A 60 8.490 -0.720 3.596 1.00 0.00 C ATOM 939 CE LYS A 60 7.136 -0.892 4.266 1.00 0.00 C ATOM 940 NZ LYS A 60 6.669 0.368 4.906 1.00 0.00 N ATOM 0 H LYS A 60 7.820 3.705 1.780 1.00 0.00 H new ATOM 0 HA LYS A 60 9.060 1.831 0.178 1.00 0.00 H new ATOM 0 HB2 LYS A 60 9.304 1.686 2.534 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.573 1.697 2.810 1.00 0.00 H new ATOM 0 HG2 LYS A 60 7.419 -0.564 1.743 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.162 -0.574 1.563 1.00 0.00 H new ATOM 0 HD2 LYS A 60 9.013 -1.676 3.579 1.00 0.00 H new ATOM 0 HD3 LYS A 60 9.102 -0.033 4.181 1.00 0.00 H new ATOM 0 HE2 LYS A 60 6.404 -1.217 3.527 1.00 0.00 H new ATOM 0 HE3 LYS A 60 7.200 -1.679 5.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 6.747 0.282 5.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 7.256 1.162 4.579 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 5.677 0.542 4.647 1.00 0.00 H new ATOM 954 N TYR A 61 5.811 1.264 0.469 1.00 0.00 N ATOM 955 CA TYR A 61 4.688 0.562 -0.140 1.00 0.00 C ATOM 956 C TYR A 61 4.563 0.913 -1.618 1.00 0.00 C ATOM 957 O TYR A 61 4.311 0.046 -2.455 1.00 0.00 O ATOM 958 CB TYR A 61 3.389 0.906 0.590 1.00 0.00 C ATOM 959 CG TYR A 61 3.146 0.067 1.824 1.00 0.00 C ATOM 960 CD1 TYR A 61 3.699 0.422 3.049 1.00 0.00 C ATOM 961 CD2 TYR A 61 2.365 -1.080 1.766 1.00 0.00 C ATOM 962 CE1 TYR A 61 3.482 -0.341 4.179 1.00 0.00 C ATOM 963 CE2 TYR A 61 2.140 -1.849 2.891 1.00 0.00 C ATOM 964 CZ TYR A 61 2.701 -1.475 4.095 1.00 0.00 C ATOM 965 OH TYR A 61 2.480 -2.239 5.218 1.00 0.00 O ATOM 0 H TYR A 61 5.558 1.863 1.255 1.00 0.00 H new ATOM 0 HA TYR A 61 4.872 -0.509 -0.055 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.410 1.958 0.875 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.552 0.778 -0.096 1.00 0.00 H new ATOM 0 HD1 TYR A 61 4.309 1.310 3.118 1.00 0.00 H new ATOM 0 HD2 TYR A 61 1.926 -1.376 0.825 1.00 0.00 H new ATOM 0 HE1 TYR A 61 3.921 -0.052 5.123 1.00 0.00 H new ATOM 0 HE2 TYR A 61 1.529 -2.737 2.829 1.00 0.00 H new ATOM 0 HH TYR A 61 1.909 -3.001 4.988 1.00 0.00 H new ATOM 975 N ALA A 62 4.742 2.192 -1.934 1.00 0.00 N ATOM 976 CA ALA A 62 4.652 2.659 -3.311 1.00 0.00 C ATOM 977 C ALA A 62 5.754 2.050 -4.171 1.00 0.00 C ATOM 978 O ALA A 62 5.517 1.649 -5.310 1.00 0.00 O ATOM 979 CB ALA A 62 4.721 4.178 -3.359 1.00 0.00 C ATOM 0 H ALA A 62 4.950 2.923 -1.254 1.00 0.00 H new ATOM 0 HA ALA A 62 3.692 2.337 -3.715 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.653 4.513 -4.394 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.894 4.598 -2.786 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.666 4.513 -2.931 1.00 0.00 H new ATOM 985 N GLU A 63 6.962 1.985 -3.618 1.00 0.00 N ATOM 986 CA GLU A 63 8.101 1.426 -4.335 1.00 0.00 C ATOM 987 C GLU A 63 7.862 -0.042 -4.679 1.00 0.00 C ATOM 988 O GLU A 63 7.946 -0.439 -5.841 1.00 0.00 O ATOM 989 CB GLU A 63 9.377 1.564 -3.501 1.00 0.00 C ATOM 990 CG GLU A 63 10.652 1.354 -4.298 1.00 0.00 C ATOM 991 CD GLU A 63 11.902 1.587 -3.472 1.00 0.00 C ATOM 992 OE1 GLU A 63 12.227 0.721 -2.633 1.00 0.00 O ATOM 993 OE2 GLU A 63 12.554 2.634 -3.664 1.00 0.00 O ATOM 0 H GLU A 63 7.176 2.313 -2.676 1.00 0.00 H new ATOM 0 HA GLU A 63 8.221 1.984 -5.264 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.400 2.556 -3.050 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.347 0.843 -2.684 1.00 0.00 H new ATOM 0 HG2 GLU A 63 10.666 0.338 -4.693 1.00 0.00 H new ATOM 0 HG3 GLU A 63 10.656 2.029 -5.154 1.00 0.00 H new ATOM 1000 N MET A 64 7.563 -0.840 -3.660 1.00 0.00 N ATOM 1001 CA MET A 64 7.311 -2.263 -3.854 1.00 0.00 C ATOM 1002 C MET A 64 6.164 -2.483 -4.836 1.00 0.00 C ATOM 1003 O MET A 64 6.161 -3.453 -5.593 1.00 0.00 O ATOM 1004 CB MET A 64 6.986 -2.933 -2.517 1.00 0.00 C ATOM 1005 CG MET A 64 5.625 -2.550 -1.960 1.00 0.00 C ATOM 1006 SD MET A 64 5.086 -3.641 -0.629 1.00 0.00 S ATOM 1007 CE MET A 64 5.785 -2.809 0.795 1.00 0.00 C ATOM 0 H MET A 64 7.489 -0.526 -2.692 1.00 0.00 H new ATOM 0 HA MET A 64 8.214 -2.712 -4.268 1.00 0.00 H new ATOM 0 HB2 MET A 64 7.026 -4.015 -2.643 1.00 0.00 H new ATOM 0 HB3 MET A 64 7.754 -2.668 -1.791 1.00 0.00 H new ATOM 0 HG2 MET A 64 5.663 -1.525 -1.591 1.00 0.00 H new ATOM 0 HG3 MET A 64 4.889 -2.572 -2.763 1.00 0.00 H new ATOM 0 HE1 MET A 64 6.198 -3.548 1.482 1.00 0.00 H new ATOM 0 HE2 MET A 64 6.576 -2.134 0.470 1.00 0.00 H new ATOM 0 HE3 MET A 64 5.006 -2.239 1.302 1.00 0.00 H new ATOM 1017 N ALA A 65 5.193 -1.577 -4.818 1.00 0.00 N ATOM 1018 CA ALA A 65 4.043 -1.671 -5.709 1.00 0.00 C ATOM 1019 C ALA A 65 4.458 -1.477 -7.163 1.00 0.00 C ATOM 1020 O ALA A 65 4.186 -2.324 -8.014 1.00 0.00 O ATOM 1021 CB ALA A 65 2.988 -0.647 -5.318 1.00 0.00 C ATOM 0 H ALA A 65 5.179 -0.769 -4.196 1.00 0.00 H new ATOM 0 HA ALA A 65 3.618 -2.670 -5.610 1.00 0.00 H new ATOM 0 HB1 ALA A 65 2.135 -0.728 -5.992 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.662 -0.833 -4.295 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.411 0.355 -5.387 1.00 0.00 H new ATOM 1027 N ARG A 66 5.118 -0.358 -7.442 1.00 0.00 N ATOM 1028 CA ARG A 66 5.568 -0.053 -8.794 1.00 0.00 C ATOM 1029 C ARG A 66 6.447 -1.175 -9.340 1.00 0.00 C ATOM 1030 O ARG A 66 6.171 -1.730 -10.404 1.00 0.00 O ATOM 1031 CB ARG A 66 6.340 1.268 -8.811 1.00 0.00 C ATOM 1032 CG ARG A 66 5.477 2.481 -8.504 1.00 0.00 C ATOM 1033 CD ARG A 66 6.149 3.770 -8.954 1.00 0.00 C ATOM 1034 NE ARG A 66 6.130 3.917 -10.407 1.00 0.00 N ATOM 1035 CZ ARG A 66 6.484 5.032 -11.037 1.00 0.00 C ATOM 1036 NH1 ARG A 66 6.884 6.091 -10.344 1.00 0.00 N ATOM 1037 NH2 ARG A 66 6.440 5.090 -12.361 1.00 0.00 N ATOM 0 H ARG A 66 5.353 0.353 -6.749 1.00 0.00 H new ATOM 0 HA ARG A 66 4.688 0.039 -9.431 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.150 1.215 -8.083 1.00 0.00 H new ATOM 0 HB3 ARG A 66 6.800 1.398 -9.791 1.00 0.00 H new ATOM 0 HG2 ARG A 66 4.513 2.379 -9.002 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.279 2.527 -7.433 1.00 0.00 H new ATOM 0 HD2 ARG A 66 5.644 4.621 -8.497 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.180 3.784 -8.601 1.00 0.00 H new ATOM 0 HE ARG A 66 5.829 3.121 -10.969 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.920 6.050 -9.325 1.00 0.00 H new ATOM 0 HH12 ARG A 66 7.155 6.946 -10.830 1.00 0.00 H new ATOM 0 HH21 ARG A 66 6.134 4.278 -12.897 1.00 0.00 H new ATOM 0 HH22 ARG A 66 6.712 5.947 -12.843 1.00 0.00 H new ATOM 1051 N GLU A 67 7.505 -1.502 -8.606 1.00 0.00 N ATOM 1052 CA GLU A 67 8.424 -2.556 -9.019 1.00 0.00 C ATOM 1053 C GLU A 67 7.681 -3.871 -9.237 1.00 0.00 C ATOM 1054 O GLU A 67 7.946 -4.594 -10.198 1.00 0.00 O ATOM 1055 CB GLU A 67 9.521 -2.747 -7.970 1.00 0.00 C ATOM 1056 CG GLU A 67 10.388 -1.516 -7.765 1.00 0.00 C ATOM 1057 CD GLU A 67 11.118 -1.100 -9.027 1.00 0.00 C ATOM 1058 OE1 GLU A 67 12.063 -1.812 -9.427 1.00 0.00 O ATOM 1059 OE2 GLU A 67 10.745 -0.063 -9.616 1.00 0.00 O ATOM 0 H GLU A 67 7.747 -1.053 -7.723 1.00 0.00 H new ATOM 0 HA GLU A 67 8.881 -2.255 -9.962 1.00 0.00 H new ATOM 0 HB2 GLU A 67 9.060 -3.019 -7.020 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.155 -3.582 -8.267 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.765 -0.690 -7.421 1.00 0.00 H new ATOM 0 HG3 GLU A 67 11.115 -1.715 -6.978 1.00 0.00 H new ATOM 1066 N TRP A 68 6.750 -4.173 -8.340 1.00 0.00 N ATOM 1067 CA TRP A 68 5.968 -5.401 -8.433 1.00 0.00 C ATOM 1068 C TRP A 68 5.219 -5.470 -9.760 1.00 0.00 C ATOM 1069 O TRP A 68 5.267 -6.482 -10.459 1.00 0.00 O ATOM 1070 CB TRP A 68 4.980 -5.491 -7.270 1.00 0.00 C ATOM 1071 CG TRP A 68 4.012 -6.628 -7.400 1.00 0.00 C ATOM 1072 CD1 TRP A 68 4.266 -7.950 -7.171 1.00 0.00 C ATOM 1073 CD2 TRP A 68 2.637 -6.544 -7.790 1.00 0.00 C ATOM 1074 NE1 TRP A 68 3.132 -8.693 -7.395 1.00 0.00 N ATOM 1075 CE2 TRP A 68 2.119 -7.853 -7.775 1.00 0.00 C ATOM 1076 CE3 TRP A 68 1.792 -5.489 -8.147 1.00 0.00 C ATOM 1077 CZ2 TRP A 68 0.795 -8.134 -8.105 1.00 0.00 C ATOM 1078 CZ3 TRP A 68 0.480 -5.769 -8.476 1.00 0.00 C ATOM 1079 CH2 TRP A 68 -0.009 -7.082 -8.452 1.00 0.00 C ATOM 0 H TRP A 68 6.518 -3.585 -7.540 1.00 0.00 H new ATOM 0 HA TRP A 68 6.656 -6.245 -8.381 1.00 0.00 H new ATOM 0 HB2 TRP A 68 5.535 -5.601 -6.338 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.424 -4.556 -7.202 1.00 0.00 H new ATOM 0 HD1 TRP A 68 5.219 -8.353 -6.859 1.00 0.00 H new ATOM 0 HE1 TRP A 68 3.057 -9.705 -7.295 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.158 -4.473 -8.165 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 0.417 -9.145 -8.088 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 -0.180 -4.962 -8.757 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -1.041 -7.268 -8.712 1.00 0.00 H new ATOM 1090 N ARG A 69 4.529 -4.387 -10.102 1.00 0.00 N ATOM 1091 CA ARG A 69 3.769 -4.326 -11.344 1.00 0.00 C ATOM 1092 C ARG A 69 4.695 -4.434 -12.553 1.00 0.00 C ATOM 1093 O ARG A 69 4.455 -5.228 -13.462 1.00 0.00 O ATOM 1094 CB ARG A 69 2.970 -3.023 -11.415 1.00 0.00 C ATOM 1095 CG ARG A 69 1.630 -3.091 -10.701 1.00 0.00 C ATOM 1096 CD ARG A 69 0.701 -1.976 -11.153 1.00 0.00 C ATOM 1097 NE ARG A 69 0.378 -2.073 -12.574 1.00 0.00 N ATOM 1098 CZ ARG A 69 -0.560 -1.343 -13.167 1.00 0.00 C ATOM 1099 NH1 ARG A 69 -1.263 -0.464 -12.465 1.00 0.00 N ATOM 1100 NH2 ARG A 69 -0.795 -1.489 -14.465 1.00 0.00 N ATOM 0 H ARG A 69 4.481 -3.540 -9.536 1.00 0.00 H new ATOM 0 HA ARG A 69 3.078 -5.169 -11.360 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.563 -2.219 -10.980 1.00 0.00 H new ATOM 0 HB3 ARG A 69 2.802 -2.766 -12.461 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.162 -4.056 -10.894 1.00 0.00 H new ATOM 0 HG3 ARG A 69 1.786 -3.022 -9.624 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -0.219 -2.012 -10.569 1.00 0.00 H new ATOM 0 HD3 ARG A 69 1.168 -1.012 -10.953 1.00 0.00 H new ATOM 0 HE ARG A 69 0.902 -2.738 -13.143 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -1.084 -0.348 -11.468 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -1.983 0.095 -12.923 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -0.255 -2.162 -15.008 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -1.516 -0.928 -14.919 1.00 0.00 H new ATOM 1114 N ALA A 70 5.751 -3.629 -12.556 1.00 0.00 N ATOM 1115 CA ALA A 70 6.713 -3.635 -13.651 1.00 0.00 C ATOM 1116 C ALA A 70 7.180 -5.052 -13.964 1.00 0.00 C ATOM 1117 O ALA A 70 7.041 -5.527 -15.091 1.00 0.00 O ATOM 1118 CB ALA A 70 7.903 -2.748 -13.314 1.00 0.00 C ATOM 0 H ALA A 70 5.963 -2.964 -11.812 1.00 0.00 H new ATOM 0 HA ALA A 70 6.218 -3.239 -14.538 1.00 0.00 H new ATOM 0 HB1 ALA A 70 8.613 -2.762 -14.141 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.560 -1.727 -13.148 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.389 -3.119 -12.412 1.00 0.00 H new ATOM 1124 N ALA A 71 7.734 -5.724 -12.960 1.00 0.00 N ATOM 1125 CA ALA A 71 8.219 -7.088 -13.128 1.00 0.00 C ATOM 1126 C ALA A 71 7.080 -8.035 -13.491 1.00 0.00 C ATOM 1127 O ALA A 71 7.269 -8.984 -14.251 1.00 0.00 O ATOM 1128 CB ALA A 71 8.917 -7.560 -11.861 1.00 0.00 C ATOM 0 H ALA A 71 7.858 -5.345 -12.021 1.00 0.00 H new ATOM 0 HA ALA A 71 8.937 -7.094 -13.948 1.00 0.00 H new ATOM 0 HB1 ALA A 71 9.274 -8.580 -12.001 1.00 0.00 H new ATOM 0 HB2 ALA A 71 9.762 -6.906 -11.646 1.00 0.00 H new ATOM 0 HB3 ALA A 71 8.215 -7.532 -11.027 1.00 0.00 H new ATOM 1134 N GLN A 72 5.900 -7.771 -12.941 1.00 0.00 N ATOM 1135 CA GLN A 72 4.731 -8.602 -13.207 1.00 0.00 C ATOM 1136 C GLN A 72 4.303 -8.489 -14.666 1.00 0.00 C ATOM 1137 O GLN A 72 3.616 -9.365 -15.192 1.00 0.00 O ATOM 1138 CB GLN A 72 3.575 -8.199 -12.291 1.00 0.00 C ATOM 1139 CG GLN A 72 3.613 -8.874 -10.929 1.00 0.00 C ATOM 1140 CD GLN A 72 3.649 -10.387 -11.028 1.00 0.00 C ATOM 1141 OE1 GLN A 72 2.616 -11.033 -11.211 1.00 0.00 O ATOM 1142 NE2 GLN A 72 4.840 -10.960 -10.908 1.00 0.00 N ATOM 0 H GLN A 72 5.727 -6.989 -12.309 1.00 0.00 H new ATOM 0 HA GLN A 72 5.000 -9.639 -13.006 1.00 0.00 H new ATOM 0 HB2 GLN A 72 3.593 -7.118 -12.152 1.00 0.00 H new ATOM 0 HB3 GLN A 72 2.632 -8.442 -12.781 1.00 0.00 H new ATOM 0 HG2 GLN A 72 4.490 -8.529 -10.381 1.00 0.00 H new ATOM 0 HG3 GLN A 72 2.738 -8.572 -10.354 1.00 0.00 H new ATOM 0 HE21 GLN A 72 5.669 -10.386 -10.757 1.00 0.00 H new ATOM 0 HE22 GLN A 72 4.926 -11.975 -10.967 1.00 0.00 H new