USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 447 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 59 ASN : amide:sc= -0.54 K(o=-1.7,f=-6.6!) USER MOD Set 1.2: A 62 MET CE :methyl -132:sc= -1.14 (180deg=-1.33!) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.833 USER MOD Single : A 18 LYS NZ :NH3+ 167:sc= -0.0415 (180deg=-0.258) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 GLN :FLIP amide:sc= 0 F(o=-0.88,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 167:sc= -0.134 (180deg=-0.523) USER MOD Single : A 31 ASN :FLIP amide:sc= -1.85 F(o=-3.8,f=-1.9) USER MOD Single : A 32 MET CE :methyl -167:sc= -0.0373 (180deg=-0.342) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot -120:sc= -0.248 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= -0.634 X(o=-0.63,f=-0.24) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 165:sc= -0.0366 (180deg=-0.266) USER MOD ----------------------------------------------------------------- ATOM 264 N TYR A 16 -3.738 7.562 0.464 1.00 0.00 N ATOM 265 CA TYR A 16 -3.394 6.157 0.525 1.00 0.00 C ATOM 266 C TYR A 16 -4.284 5.332 -0.397 1.00 0.00 C ATOM 267 O TYR A 16 -5.374 5.766 -0.774 1.00 0.00 O ATOM 268 CB TYR A 16 -3.533 5.664 1.960 1.00 0.00 C ATOM 269 CG TYR A 16 -4.820 6.085 2.634 1.00 0.00 C ATOM 270 CD1 TYR A 16 -6.023 5.456 2.336 1.00 0.00 C ATOM 271 CD2 TYR A 16 -4.829 7.108 3.575 1.00 0.00 C ATOM 272 CE1 TYR A 16 -7.198 5.836 2.955 1.00 0.00 C ATOM 273 CE2 TYR A 16 -6.000 7.492 4.198 1.00 0.00 C ATOM 274 CZ TYR A 16 -7.182 6.854 3.885 1.00 0.00 C ATOM 275 OH TYR A 16 -8.350 7.232 4.503 1.00 0.00 O ATOM 0 HA TYR A 16 -2.363 6.038 0.192 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -3.471 4.576 1.967 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.691 6.035 2.544 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -6.039 4.658 1.609 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.906 7.610 3.823 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -8.125 5.338 2.712 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.990 8.289 4.927 1.00 0.00 H new ATOM 0 HH TYR A 16 -8.166 7.962 5.131 1.00 0.00 H new ATOM 285 N THR A 17 -3.813 4.144 -0.761 1.00 0.00 N ATOM 286 CA THR A 17 -4.574 3.257 -1.632 1.00 0.00 C ATOM 287 C THR A 17 -5.643 2.516 -0.849 1.00 0.00 C ATOM 288 O THR A 17 -5.612 2.477 0.381 1.00 0.00 O ATOM 289 CB THR A 17 -3.676 2.211 -2.313 1.00 0.00 C ATOM 290 OG1 THR A 17 -2.896 1.519 -1.332 1.00 0.00 O ATOM 291 CG2 THR A 17 -2.757 2.856 -3.329 1.00 0.00 C ATOM 0 H THR A 17 -2.909 3.774 -0.467 1.00 0.00 H new ATOM 0 HA THR A 17 -5.030 3.892 -2.392 1.00 0.00 H new ATOM 0 HB THR A 17 -4.321 1.503 -2.833 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.329 0.854 -1.775 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.135 2.091 -3.794 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.353 3.353 -4.094 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.121 3.588 -2.831 1.00 0.00 H new ATOM 299 N LYS A 18 -6.587 1.927 -1.570 1.00 0.00 N ATOM 300 CA LYS A 18 -7.651 1.165 -0.939 1.00 0.00 C ATOM 301 C LYS A 18 -7.072 -0.095 -0.312 1.00 0.00 C ATOM 302 O LYS A 18 -7.694 -0.721 0.547 1.00 0.00 O ATOM 303 CB LYS A 18 -8.731 0.798 -1.962 1.00 0.00 C ATOM 304 CG LYS A 18 -9.671 1.946 -2.308 1.00 0.00 C ATOM 305 CD LYS A 18 -8.949 3.086 -3.016 1.00 0.00 C ATOM 306 CE LYS A 18 -8.429 2.663 -4.382 1.00 0.00 C ATOM 307 NZ LYS A 18 -9.533 2.275 -5.304 1.00 0.00 N ATOM 0 H LYS A 18 -6.636 1.963 -2.588 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.110 1.776 -0.162 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.249 0.449 -2.875 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.318 -0.034 -1.573 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.475 1.576 -2.944 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.134 2.322 -1.396 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.628 3.931 -3.131 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.117 3.428 -2.400 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.860 3.481 -4.822 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.743 1.824 -4.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.167 2.207 -6.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.919 1.354 -5.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.285 2.993 -5.267 1.00 0.00 H new ATOM 321 N TYR A 19 -5.866 -0.456 -0.749 1.00 0.00 N ATOM 322 CA TYR A 19 -5.191 -1.641 -0.237 1.00 0.00 C ATOM 323 C TYR A 19 -4.467 -1.336 1.071 1.00 0.00 C ATOM 324 O TYR A 19 -4.472 -2.143 2.000 1.00 0.00 O ATOM 325 CB TYR A 19 -4.195 -2.167 -1.272 1.00 0.00 C ATOM 326 CG TYR A 19 -4.232 -3.667 -1.434 1.00 0.00 C ATOM 327 CD1 TYR A 19 -3.877 -4.508 -0.389 1.00 0.00 C ATOM 328 CD2 TYR A 19 -4.624 -4.241 -2.635 1.00 0.00 C ATOM 329 CE1 TYR A 19 -3.910 -5.881 -0.535 1.00 0.00 C ATOM 330 CE2 TYR A 19 -4.661 -5.614 -2.791 1.00 0.00 C ATOM 331 CZ TYR A 19 -4.303 -6.429 -1.738 1.00 0.00 C ATOM 332 OH TYR A 19 -4.338 -7.797 -1.888 1.00 0.00 O ATOM 0 H TYR A 19 -5.339 0.057 -1.456 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.945 -2.403 -0.042 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.403 -1.700 -2.235 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.188 -1.865 -0.982 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.570 -4.082 0.555 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.905 -3.605 -3.461 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.630 -6.522 0.288 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.968 -6.046 -3.732 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.637 -8.019 -2.794 1.00 0.00 H new ATOM 342 N GLN A 20 -3.846 -0.161 1.134 1.00 0.00 N ATOM 343 CA GLN A 20 -3.114 0.258 2.325 1.00 0.00 C ATOM 344 C GLN A 20 -4.051 0.436 3.517 1.00 0.00 C ATOM 345 O GLN A 20 -3.694 0.116 4.651 1.00 0.00 O ATOM 346 CB GLN A 20 -2.360 1.561 2.049 1.00 0.00 C ATOM 347 CG GLN A 20 -1.139 1.386 1.159 1.00 0.00 C ATOM 348 CD GLN A 20 -0.463 2.704 0.824 1.00 0.00 C ATOM 349 OE1 GLN A 20 -0.538 3.662 1.742 1.00 0.00 O flip ATOM 350 NE2 GLN A 20 0.123 2.857 -0.247 1.00 0.00 N flip ATOM 0 H GLN A 20 -3.835 0.518 0.373 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.398 -0.525 2.573 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.041 2.272 1.581 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -2.047 1.997 2.998 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -0.423 0.731 1.656 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -1.436 0.890 0.235 1.00 0.00 H new ATOM 0 HE21 GLN A 20 0.156 2.094 -0.924 1.00 0.00 H new ATOM 0 HE22 GLN A 20 0.576 3.746 -0.458 1.00 0.00 H new ATOM 359 N THR A 21 -5.250 0.950 3.255 1.00 0.00 N ATOM 360 CA THR A 21 -6.235 1.172 4.308 1.00 0.00 C ATOM 361 C THR A 21 -7.000 -0.108 4.634 1.00 0.00 C ATOM 362 O THR A 21 -7.533 -0.256 5.731 1.00 0.00 O ATOM 363 CB THR A 21 -7.242 2.269 3.916 1.00 0.00 C ATOM 364 OG1 THR A 21 -8.228 2.423 4.945 1.00 0.00 O ATOM 365 CG2 THR A 21 -7.924 1.930 2.599 1.00 0.00 C ATOM 0 H THR A 21 -5.562 1.220 2.322 1.00 0.00 H new ATOM 0 HA THR A 21 -5.680 1.494 5.189 1.00 0.00 H new ATOM 0 HB THR A 21 -6.697 3.205 3.795 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.863 3.124 4.687 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.631 2.719 2.342 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.174 1.844 1.813 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.456 0.984 2.698 1.00 0.00 H new ATOM 373 N LEU A 22 -7.048 -1.028 3.676 1.00 0.00 N ATOM 374 CA LEU A 22 -7.749 -2.292 3.858 1.00 0.00 C ATOM 375 C LEU A 22 -7.080 -3.146 4.935 1.00 0.00 C ATOM 376 O LEU A 22 -7.755 -3.760 5.761 1.00 0.00 O ATOM 377 CB LEU A 22 -7.802 -3.046 2.523 1.00 0.00 C ATOM 378 CG LEU A 22 -7.637 -4.564 2.607 1.00 0.00 C ATOM 379 CD1 LEU A 22 -8.856 -5.206 3.254 1.00 0.00 C ATOM 380 CD2 LEU A 22 -7.393 -5.149 1.224 1.00 0.00 C ATOM 0 H LEU A 22 -6.607 -0.920 2.762 1.00 0.00 H new ATOM 0 HA LEU A 22 -8.765 -2.082 4.192 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -8.756 -2.830 2.043 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.022 -2.650 1.873 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.770 -4.780 3.231 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.716 -6.286 3.303 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.984 -4.811 4.262 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.743 -4.982 2.661 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.278 -6.230 1.301 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -8.240 -4.920 0.577 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.486 -4.717 0.801 1.00 0.00 H new ATOM 392 N GLU A 23 -5.755 -3.183 4.916 1.00 0.00 N ATOM 393 CA GLU A 23 -4.997 -3.971 5.881 1.00 0.00 C ATOM 394 C GLU A 23 -4.801 -3.218 7.195 1.00 0.00 C ATOM 395 O GLU A 23 -5.000 -3.773 8.277 1.00 0.00 O ATOM 396 CB GLU A 23 -3.641 -4.353 5.286 1.00 0.00 C ATOM 397 CG GLU A 23 -3.731 -5.425 4.214 1.00 0.00 C ATOM 398 CD GLU A 23 -4.302 -6.728 4.740 1.00 0.00 C ATOM 399 OE1 GLU A 23 -3.533 -7.522 5.319 1.00 0.00 O ATOM 400 OE2 GLU A 23 -5.519 -6.954 4.572 1.00 0.00 O ATOM 0 H GLU A 23 -5.181 -2.676 4.242 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.567 -4.874 6.100 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.176 -3.463 4.861 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.988 -4.703 6.085 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.353 -5.064 3.395 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.738 -5.607 3.803 1.00 0.00 H new ATOM 407 N LEU A 24 -4.414 -1.951 7.093 1.00 0.00 N ATOM 408 CA LEU A 24 -4.173 -1.126 8.271 1.00 0.00 C ATOM 409 C LEU A 24 -5.427 -0.960 9.127 1.00 0.00 C ATOM 410 O LEU A 24 -5.329 -0.777 10.339 1.00 0.00 O ATOM 411 CB LEU A 24 -3.632 0.244 7.856 1.00 0.00 C ATOM 412 CG LEU A 24 -2.104 0.349 7.808 1.00 0.00 C ATOM 413 CD1 LEU A 24 -1.521 -0.685 6.855 1.00 0.00 C ATOM 414 CD2 LEU A 24 -1.678 1.751 7.397 1.00 0.00 C ATOM 0 H LEU A 24 -4.260 -1.473 6.205 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.430 -1.641 8.880 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -4.029 0.492 6.872 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.011 0.993 8.551 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.718 0.149 8.807 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.435 -0.592 6.837 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.794 -1.685 7.192 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.916 -0.520 5.853 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.590 1.807 7.368 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.079 1.978 6.409 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.059 2.473 8.119 1.00 0.00 H new ATOM 426 N GLU A 25 -6.603 -1.027 8.505 1.00 0.00 N ATOM 427 CA GLU A 25 -7.856 -0.874 9.244 1.00 0.00 C ATOM 428 C GLU A 25 -8.142 -2.103 10.103 1.00 0.00 C ATOM 429 O GLU A 25 -8.696 -1.992 11.196 1.00 0.00 O ATOM 430 CB GLU A 25 -9.027 -0.618 8.292 1.00 0.00 C ATOM 431 CG GLU A 25 -9.403 -1.818 7.439 1.00 0.00 C ATOM 432 CD GLU A 25 -10.656 -1.579 6.619 1.00 0.00 C ATOM 433 OE1 GLU A 25 -11.760 -1.875 7.124 1.00 0.00 O ATOM 434 OE2 GLU A 25 -10.536 -1.098 5.473 1.00 0.00 O ATOM 0 H GLU A 25 -6.715 -1.184 7.503 1.00 0.00 H new ATOM 0 HA GLU A 25 -7.745 -0.011 9.900 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -9.896 -0.313 8.875 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.774 0.216 7.637 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -8.576 -2.058 6.771 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.554 -2.684 8.083 1.00 0.00 H new ATOM 441 N LYS A 26 -7.762 -3.273 9.600 1.00 0.00 N ATOM 442 CA LYS A 26 -7.979 -4.523 10.321 1.00 0.00 C ATOM 443 C LYS A 26 -7.194 -4.538 11.627 1.00 0.00 C ATOM 444 O LYS A 26 -7.684 -5.014 12.652 1.00 0.00 O ATOM 445 CB LYS A 26 -7.573 -5.712 9.451 1.00 0.00 C ATOM 446 CG LYS A 26 -8.374 -5.818 8.162 1.00 0.00 C ATOM 447 CD LYS A 26 -7.870 -6.948 7.275 1.00 0.00 C ATOM 448 CE LYS A 26 -8.062 -8.306 7.931 1.00 0.00 C ATOM 449 NZ LYS A 26 -9.452 -8.490 8.431 1.00 0.00 N ATOM 0 H LYS A 26 -7.302 -3.382 8.696 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.040 -4.601 10.557 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.514 -5.629 9.206 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.697 -6.631 10.024 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.425 -5.983 8.400 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.315 -4.875 7.618 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.399 -6.926 6.322 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.813 -6.795 7.057 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.827 -9.092 7.213 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.361 -8.411 8.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.606 -9.491 8.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.596 -7.907 9.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.127 -8.201 7.694 1.00 0.00 H new ATOM 463 N GLU A 27 -5.974 -4.015 11.583 1.00 0.00 N ATOM 464 CA GLU A 27 -5.120 -3.969 12.764 1.00 0.00 C ATOM 465 C GLU A 27 -5.404 -2.720 13.592 1.00 0.00 C ATOM 466 O GLU A 27 -5.227 -2.718 14.808 1.00 0.00 O ATOM 467 CB GLU A 27 -3.648 -3.997 12.349 1.00 0.00 C ATOM 468 CG GLU A 27 -3.314 -5.109 11.367 1.00 0.00 C ATOM 469 CD GLU A 27 -1.949 -4.937 10.732 1.00 0.00 C ATOM 470 OE1 GLU A 27 -1.808 -4.056 9.859 1.00 0.00 O ATOM 471 OE2 GLU A 27 -1.021 -5.682 11.109 1.00 0.00 O ATOM 0 H GLU A 27 -5.554 -3.617 10.743 1.00 0.00 H new ATOM 0 HA GLU A 27 -5.337 -4.844 13.377 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.387 -3.038 11.902 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -3.030 -4.112 13.240 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.352 -6.068 11.884 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.073 -5.138 10.585 1.00 0.00 H new ATOM 478 N PHE A 28 -5.855 -1.665 12.921 1.00 0.00 N ATOM 479 CA PHE A 28 -6.170 -0.401 13.585 1.00 0.00 C ATOM 480 C PHE A 28 -7.110 -0.620 14.766 1.00 0.00 C ATOM 481 O PHE A 28 -7.175 0.203 15.679 1.00 0.00 O ATOM 482 CB PHE A 28 -6.802 0.577 12.592 1.00 0.00 C ATOM 483 CG PHE A 28 -7.037 1.946 13.161 1.00 0.00 C ATOM 484 CD1 PHE A 28 -5.994 2.852 13.280 1.00 0.00 C ATOM 485 CD2 PHE A 28 -8.302 2.330 13.580 1.00 0.00 C ATOM 486 CE1 PHE A 28 -6.207 4.111 13.804 1.00 0.00 C ATOM 487 CE2 PHE A 28 -8.521 3.589 14.105 1.00 0.00 C ATOM 488 CZ PHE A 28 -7.472 4.481 14.217 1.00 0.00 C ATOM 0 H PHE A 28 -6.012 -1.659 11.913 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.238 0.021 13.961 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -6.156 0.662 11.718 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -7.752 0.168 12.247 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -5.003 2.569 12.959 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -9.126 1.637 13.495 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -5.385 4.806 13.891 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -9.511 3.876 14.427 1.00 0.00 H new ATOM 0 HZ PHE A 28 -7.641 5.466 14.627 1.00 0.00 H new ATOM 498 N LEU A 29 -7.836 -1.732 14.739 1.00 0.00 N ATOM 499 CA LEU A 29 -8.788 -2.047 15.794 1.00 0.00 C ATOM 500 C LEU A 29 -8.084 -2.193 17.131 1.00 0.00 C ATOM 501 O LEU A 29 -8.339 -1.442 18.074 1.00 0.00 O ATOM 502 CB LEU A 29 -9.540 -3.339 15.465 1.00 0.00 C ATOM 503 CG LEU A 29 -10.020 -3.468 14.017 1.00 0.00 C ATOM 504 CD1 LEU A 29 -10.697 -4.813 13.798 1.00 0.00 C ATOM 505 CD2 LEU A 29 -10.967 -2.332 13.660 1.00 0.00 C ATOM 0 H LEU A 29 -7.782 -2.430 13.997 1.00 0.00 H new ATOM 0 HA LEU A 29 -9.500 -1.224 15.861 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -8.891 -4.185 15.692 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -10.404 -3.414 16.125 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.150 -3.407 13.363 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -11.032 -4.888 12.763 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -9.990 -5.615 14.009 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -11.555 -4.901 14.464 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -11.296 -2.443 12.627 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.833 -2.359 14.321 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -10.452 -1.379 13.776 1.00 0.00 H new ATOM 517 N PHE A 30 -7.195 -3.165 17.195 1.00 0.00 N ATOM 518 CA PHE A 30 -6.441 -3.440 18.412 1.00 0.00 C ATOM 519 C PHE A 30 -4.999 -2.967 18.290 1.00 0.00 C ATOM 520 O PHE A 30 -4.519 -2.186 19.110 1.00 0.00 O ATOM 521 CB PHE A 30 -6.475 -4.937 18.724 1.00 0.00 C ATOM 522 CG PHE A 30 -6.821 -5.244 20.153 1.00 0.00 C ATOM 523 CD1 PHE A 30 -8.101 -5.014 20.632 1.00 0.00 C ATOM 524 CD2 PHE A 30 -5.869 -5.761 21.016 1.00 0.00 C ATOM 525 CE1 PHE A 30 -8.425 -5.294 21.945 1.00 0.00 C ATOM 526 CE2 PHE A 30 -6.187 -6.041 22.331 1.00 0.00 C ATOM 527 CZ PHE A 30 -7.467 -5.808 22.797 1.00 0.00 C ATOM 0 H PHE A 30 -6.973 -3.784 16.415 1.00 0.00 H new ATOM 0 HA PHE A 30 -6.909 -2.890 19.228 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -7.202 -5.420 18.071 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.502 -5.370 18.493 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -8.854 -4.611 19.971 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -4.868 -5.947 20.657 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -9.427 -5.111 22.305 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.435 -6.442 22.995 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.718 -6.027 23.824 1.00 0.00 H new ATOM 537 N ASN A 31 -4.331 -3.439 17.243 1.00 0.00 N ATOM 538 CA ASN A 31 -2.923 -3.112 16.977 1.00 0.00 C ATOM 539 C ASN A 31 -2.073 -3.093 18.250 1.00 0.00 C ATOM 540 O ASN A 31 -1.013 -2.466 18.282 1.00 0.00 O ATOM 541 CB ASN A 31 -2.803 -1.766 16.263 1.00 0.00 C ATOM 542 CG ASN A 31 -3.485 -0.643 17.016 1.00 0.00 C ATOM 543 OD1 ASN A 31 -4.776 -0.464 16.761 1.00 0.00 O flip ATOM 544 ND2 ASN A 31 -2.864 0.052 17.818 1.00 0.00 N flip ATOM 0 H ASN A 31 -4.746 -4.061 16.549 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.540 -3.904 16.333 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -1.749 -1.522 16.131 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -3.239 -1.847 15.267 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.872 -0.122 17.983 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -3.340 0.802 18.319 1.00 0.00 H new ATOM 551 N MET A 32 -2.528 -3.782 19.290 1.00 0.00 N ATOM 552 CA MET A 32 -1.799 -3.836 20.545 1.00 0.00 C ATOM 553 C MET A 32 -0.824 -5.006 20.555 1.00 0.00 C ATOM 554 O MET A 32 0.066 -5.081 21.404 1.00 0.00 O ATOM 555 CB MET A 32 -2.780 -3.970 21.705 1.00 0.00 C ATOM 556 CG MET A 32 -3.516 -2.682 22.040 1.00 0.00 C ATOM 557 SD MET A 32 -2.400 -1.298 22.354 1.00 0.00 S ATOM 558 CE MET A 32 -1.473 -1.916 23.755 1.00 0.00 C ATOM 0 H MET A 32 -3.400 -4.311 19.286 1.00 0.00 H new ATOM 0 HA MET A 32 -1.230 -2.913 20.654 1.00 0.00 H new ATOM 0 HB2 MET A 32 -3.510 -4.742 21.463 1.00 0.00 H new ATOM 0 HB3 MET A 32 -2.239 -4.308 22.589 1.00 0.00 H new ATOM 0 HG2 MET A 32 -4.183 -2.425 21.217 1.00 0.00 H new ATOM 0 HG3 MET A 32 -4.142 -2.844 22.918 1.00 0.00 H new ATOM 0 HE1 MET A 32 -0.911 -1.099 24.208 1.00 0.00 H new ATOM 0 HE2 MET A 32 -2.160 -2.335 24.490 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.783 -2.691 23.421 1.00 0.00 H new ATOM 568 N TYR A 33 -0.997 -5.911 19.600 1.00 0.00 N ATOM 569 CA TYR A 33 -0.144 -7.089 19.493 1.00 0.00 C ATOM 570 C TYR A 33 -0.461 -7.866 18.220 1.00 0.00 C ATOM 571 O TYR A 33 -1.601 -7.872 17.755 1.00 0.00 O ATOM 572 CB TYR A 33 -0.335 -7.990 20.716 1.00 0.00 C ATOM 573 CG TYR A 33 0.680 -9.106 20.820 1.00 0.00 C ATOM 574 CD1 TYR A 33 1.919 -8.888 21.406 1.00 0.00 C ATOM 575 CD2 TYR A 33 0.396 -10.378 20.338 1.00 0.00 C ATOM 576 CE1 TYR A 33 2.848 -9.906 21.510 1.00 0.00 C ATOM 577 CE2 TYR A 33 1.320 -11.400 20.437 1.00 0.00 C ATOM 578 CZ TYR A 33 2.545 -11.160 21.024 1.00 0.00 C ATOM 579 OH TYR A 33 3.467 -12.176 21.128 1.00 0.00 O ATOM 0 H TYR A 33 -1.723 -5.852 18.886 1.00 0.00 H new ATOM 0 HA TYR A 33 0.894 -6.760 19.451 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.282 -7.379 21.617 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.335 -8.423 20.683 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.161 -7.907 21.787 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.562 -10.571 19.879 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.807 -9.720 21.970 1.00 0.00 H new ATOM 0 HE2 TYR A 33 1.084 -12.383 20.056 1.00 0.00 H new ATOM 0 HH TYR A 33 3.096 -12.995 20.738 1.00 0.00 H new ATOM 589 N LEU A 34 0.550 -8.521 17.660 1.00 0.00 N ATOM 590 CA LEU A 34 0.369 -9.299 16.441 1.00 0.00 C ATOM 591 C LEU A 34 1.174 -10.590 16.477 1.00 0.00 C ATOM 592 O LEU A 34 1.974 -10.815 17.384 1.00 0.00 O ATOM 593 CB LEU A 34 0.778 -8.480 15.217 1.00 0.00 C ATOM 594 CG LEU A 34 -0.178 -7.352 14.833 1.00 0.00 C ATOM 595 CD1 LEU A 34 0.383 -6.576 13.656 1.00 0.00 C ATOM 596 CD2 LEU A 34 -1.556 -7.905 14.500 1.00 0.00 C ATOM 0 H LEU A 34 1.501 -8.529 18.030 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.689 -9.553 16.373 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.763 -8.051 15.401 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.877 -9.154 14.366 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.281 -6.677 15.683 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.304 -5.774 13.388 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.349 -6.151 13.928 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.508 -7.246 12.805 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.221 -7.085 14.229 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.477 -8.600 13.664 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.958 -8.427 15.368 1.00 0.00 H new ATOM 608 N THR A 35 0.953 -11.432 15.473 1.00 0.00 N ATOM 609 CA THR A 35 1.650 -12.707 15.370 1.00 0.00 C ATOM 610 C THR A 35 2.438 -12.793 14.066 1.00 0.00 C ATOM 611 O THR A 35 2.172 -12.051 13.121 1.00 0.00 O ATOM 612 CB THR A 35 0.670 -13.894 15.457 1.00 0.00 C ATOM 613 OG1 THR A 35 1.335 -15.110 15.097 1.00 0.00 O ATOM 614 CG2 THR A 35 -0.529 -13.676 14.548 1.00 0.00 C ATOM 0 H THR A 35 0.293 -11.252 14.716 1.00 0.00 H new ATOM 0 HA THR A 35 2.341 -12.764 16.211 1.00 0.00 H new ATOM 0 HB THR A 35 0.316 -13.967 16.485 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.892 -15.507 14.318 1.00 0.00 H new ATOM 0 HG21 THR A 35 -1.205 -14.527 14.627 1.00 0.00 H new ATOM 0 HG22 THR A 35 -1.052 -12.768 14.847 1.00 0.00 H new ATOM 0 HG23 THR A 35 -0.190 -13.577 13.517 1.00 0.00 H new ATOM 622 N ARG A 36 3.408 -13.702 14.024 1.00 0.00 N ATOM 623 CA ARG A 36 4.242 -13.885 12.840 1.00 0.00 C ATOM 624 C ARG A 36 3.390 -14.145 11.602 1.00 0.00 C ATOM 625 O ARG A 36 3.714 -13.690 10.504 1.00 0.00 O ATOM 626 CB ARG A 36 5.204 -15.052 13.055 1.00 0.00 C ATOM 627 CG ARG A 36 6.352 -15.087 12.060 1.00 0.00 C ATOM 628 CD ARG A 36 7.273 -16.267 12.315 1.00 0.00 C ATOM 629 NE ARG A 36 6.592 -17.545 12.127 1.00 0.00 N ATOM 630 CZ ARG A 36 7.123 -18.720 12.454 1.00 0.00 C ATOM 631 NH1 ARG A 36 8.332 -18.778 12.996 1.00 0.00 N ATOM 632 NH2 ARG A 36 6.442 -19.839 12.242 1.00 0.00 N ATOM 0 H ARG A 36 3.636 -14.325 14.799 1.00 0.00 H new ATOM 0 HA ARG A 36 4.809 -12.968 12.681 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.611 -14.995 14.064 1.00 0.00 H new ATOM 0 HB3 ARG A 36 4.648 -15.987 12.988 1.00 0.00 H new ATOM 0 HG2 ARG A 36 5.955 -15.146 11.047 1.00 0.00 H new ATOM 0 HG3 ARG A 36 6.921 -14.159 12.126 1.00 0.00 H new ATOM 0 HD2 ARG A 36 8.129 -16.210 11.643 1.00 0.00 H new ATOM 0 HD3 ARG A 36 7.662 -16.210 13.332 1.00 0.00 H new ATOM 0 HE ARG A 36 5.656 -17.536 11.722 1.00 0.00 H new ATOM 0 HH11 ARG A 36 8.858 -17.920 13.163 1.00 0.00 H new ATOM 0 HH12 ARG A 36 8.736 -19.681 13.246 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.511 -19.799 11.828 1.00 0.00 H new ATOM 0 HH22 ARG A 36 6.850 -20.740 12.493 1.00 0.00 H new ATOM 646 N ASP A 37 2.301 -14.880 11.789 1.00 0.00 N ATOM 647 CA ASP A 37 1.396 -15.210 10.693 1.00 0.00 C ATOM 648 C ASP A 37 0.814 -13.950 10.056 1.00 0.00 C ATOM 649 O ASP A 37 0.868 -13.777 8.839 1.00 0.00 O ATOM 650 CB ASP A 37 0.263 -16.108 11.193 1.00 0.00 C ATOM 651 CG ASP A 37 0.775 -17.389 11.818 1.00 0.00 C ATOM 652 OD1 ASP A 37 1.223 -17.344 12.983 1.00 0.00 O ATOM 653 OD2 ASP A 37 0.730 -18.439 11.143 1.00 0.00 O ATOM 0 H ASP A 37 2.021 -15.261 12.693 1.00 0.00 H new ATOM 0 HA ASP A 37 1.971 -15.742 9.935 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -0.333 -15.563 11.925 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -0.398 -16.352 10.361 1.00 0.00 H new ATOM 658 N ARG A 38 0.257 -13.075 10.888 1.00 0.00 N ATOM 659 CA ARG A 38 -0.340 -11.832 10.411 1.00 0.00 C ATOM 660 C ARG A 38 0.704 -10.935 9.756 1.00 0.00 C ATOM 661 O ARG A 38 0.542 -10.518 8.612 1.00 0.00 O ATOM 662 CB ARG A 38 -1.016 -11.087 11.565 1.00 0.00 C ATOM 663 CG ARG A 38 -2.443 -11.541 11.830 1.00 0.00 C ATOM 664 CD ARG A 38 -3.370 -11.170 10.682 1.00 0.00 C ATOM 665 NE ARG A 38 -4.745 -11.593 10.932 1.00 0.00 N ATOM 666 CZ ARG A 38 -5.770 -11.281 10.142 1.00 0.00 C ATOM 667 NH1 ARG A 38 -5.574 -10.554 9.051 1.00 0.00 N ATOM 668 NH2 ARG A 38 -6.992 -11.699 10.444 1.00 0.00 N ATOM 0 H ARG A 38 0.207 -13.204 11.898 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.090 -12.089 9.663 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.426 -11.225 12.471 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -1.018 -10.019 11.345 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.460 -12.621 11.978 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.805 -11.087 12.752 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.344 -10.091 10.529 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.010 -11.631 9.762 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.931 -12.160 11.759 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.636 -10.232 8.815 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.362 -10.317 8.448 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.147 -12.260 11.282 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.777 -11.460 9.838 1.00 0.00 H new ATOM 682 N ARG A 39 1.774 -10.643 10.488 1.00 0.00 N ATOM 683 CA ARG A 39 2.845 -9.792 9.980 1.00 0.00 C ATOM 684 C ARG A 39 3.283 -10.223 8.582 1.00 0.00 C ATOM 685 O ARG A 39 3.616 -9.389 7.744 1.00 0.00 O ATOM 686 CB ARG A 39 4.046 -9.829 10.927 1.00 0.00 C ATOM 687 CG ARG A 39 3.777 -9.199 12.284 1.00 0.00 C ATOM 688 CD ARG A 39 4.906 -9.486 13.263 1.00 0.00 C ATOM 689 NE ARG A 39 6.215 -9.153 12.704 1.00 0.00 N ATOM 690 CZ ARG A 39 7.289 -9.928 12.831 1.00 0.00 C ATOM 691 NH1 ARG A 39 7.213 -11.072 13.498 1.00 0.00 N ATOM 692 NH2 ARG A 39 8.443 -9.561 12.289 1.00 0.00 N ATOM 0 H ARG A 39 1.923 -10.984 11.438 1.00 0.00 H new ATOM 0 HA ARG A 39 2.459 -8.775 9.921 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.351 -10.865 11.072 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.883 -9.313 10.457 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.658 -8.122 12.169 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.839 -9.583 12.685 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.747 -8.915 14.177 1.00 0.00 H new ATOM 0 HD3 ARG A 39 4.887 -10.540 13.539 1.00 0.00 H new ATOM 0 HE ARG A 39 6.310 -8.278 12.188 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.329 -11.361 13.916 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.039 -11.663 13.593 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.508 -8.683 11.774 1.00 0.00 H new ATOM 0 HH22 ARG A 39 9.265 -10.157 12.388 1.00 0.00 H new ATOM 706 N TYR A 40 3.270 -11.530 8.335 1.00 0.00 N ATOM 707 CA TYR A 40 3.681 -12.072 7.043 1.00 0.00 C ATOM 708 C TYR A 40 2.633 -11.824 5.958 1.00 0.00 C ATOM 709 O TYR A 40 2.920 -11.190 4.943 1.00 0.00 O ATOM 710 CB TYR A 40 3.955 -13.574 7.166 1.00 0.00 C ATOM 711 CG TYR A 40 4.445 -14.209 5.883 1.00 0.00 C ATOM 712 CD1 TYR A 40 5.677 -13.865 5.340 1.00 0.00 C ATOM 713 CD2 TYR A 40 3.674 -15.152 5.214 1.00 0.00 C ATOM 714 CE1 TYR A 40 6.127 -14.442 4.168 1.00 0.00 C ATOM 715 CE2 TYR A 40 4.119 -15.735 4.042 1.00 0.00 C ATOM 716 CZ TYR A 40 5.345 -15.376 3.524 1.00 0.00 C ATOM 717 OH TYR A 40 5.790 -15.953 2.357 1.00 0.00 O ATOM 0 H TYR A 40 2.979 -12.234 9.013 1.00 0.00 H new ATOM 0 HA TYR A 40 4.593 -11.554 6.747 1.00 0.00 H new ATOM 0 HB2 TYR A 40 4.697 -13.736 7.948 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.041 -14.076 7.484 1.00 0.00 H new ATOM 0 HD1 TYR A 40 6.293 -13.134 5.843 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.712 -15.434 5.616 1.00 0.00 H new ATOM 0 HE1 TYR A 40 7.087 -14.162 3.759 1.00 0.00 H new ATOM 0 HE2 TYR A 40 3.509 -16.468 3.535 1.00 0.00 H new ATOM 0 HH TYR A 40 5.121 -16.591 2.031 1.00 0.00 H new ATOM 727 N GLU A 41 1.422 -12.329 6.176 1.00 0.00 N ATOM 728 CA GLU A 41 0.340 -12.178 5.204 1.00 0.00 C ATOM 729 C GLU A 41 0.085 -10.712 4.858 1.00 0.00 C ATOM 730 O GLU A 41 -0.118 -10.370 3.694 1.00 0.00 O ATOM 731 CB GLU A 41 -0.945 -12.821 5.735 1.00 0.00 C ATOM 732 CG GLU A 41 -1.443 -12.214 7.037 1.00 0.00 C ATOM 733 CD GLU A 41 -2.688 -12.901 7.563 1.00 0.00 C ATOM 734 OE1 GLU A 41 -3.802 -12.480 7.187 1.00 0.00 O ATOM 735 OE2 GLU A 41 -2.549 -13.860 8.351 1.00 0.00 O ATOM 0 H GLU A 41 1.164 -12.846 7.016 1.00 0.00 H new ATOM 0 HA GLU A 41 0.649 -12.686 4.291 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -1.725 -12.728 4.980 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.772 -13.887 5.885 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.654 -12.275 7.787 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.654 -11.156 6.883 1.00 0.00 H new ATOM 742 N VAL A 42 0.097 -9.851 5.870 1.00 0.00 N ATOM 743 CA VAL A 42 -0.143 -8.427 5.659 1.00 0.00 C ATOM 744 C VAL A 42 1.052 -7.750 4.992 1.00 0.00 C ATOM 745 O VAL A 42 0.911 -6.696 4.372 1.00 0.00 O ATOM 746 CB VAL A 42 -0.466 -7.703 6.984 1.00 0.00 C ATOM 747 CG1 VAL A 42 -1.542 -8.454 7.753 1.00 0.00 C ATOM 748 CG2 VAL A 42 0.787 -7.526 7.833 1.00 0.00 C ATOM 0 H VAL A 42 0.270 -10.112 6.841 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.006 -8.353 4.997 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.846 -6.710 6.744 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.757 -7.930 8.684 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.448 -8.509 7.150 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.193 -9.462 7.977 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.529 -7.013 8.760 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.211 -8.503 8.065 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.519 -6.935 7.283 1.00 0.00 H new ATOM 758 N ALA A 43 2.228 -8.359 5.120 1.00 0.00 N ATOM 759 CA ALA A 43 3.441 -7.808 4.526 1.00 0.00 C ATOM 760 C ALA A 43 3.545 -8.176 3.051 1.00 0.00 C ATOM 761 O ALA A 43 4.141 -7.447 2.258 1.00 0.00 O ATOM 762 CB ALA A 43 4.668 -8.299 5.277 1.00 0.00 C ATOM 0 H ALA A 43 2.366 -9.232 5.629 1.00 0.00 H new ATOM 0 HA ALA A 43 3.390 -6.722 4.603 1.00 0.00 H new ATOM 0 HB1 ALA A 43 5.565 -7.879 4.822 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.608 -7.983 6.319 1.00 0.00 H new ATOM 0 HB3 ALA A 43 4.712 -9.387 5.230 1.00 0.00 H new ATOM 768 N ARG A 44 2.964 -9.313 2.692 1.00 0.00 N ATOM 769 CA ARG A 44 2.988 -9.783 1.315 1.00 0.00 C ATOM 770 C ARG A 44 1.946 -9.058 0.472 1.00 0.00 C ATOM 771 O ARG A 44 2.113 -8.897 -0.737 1.00 0.00 O ATOM 772 CB ARG A 44 2.739 -11.290 1.276 1.00 0.00 C ATOM 773 CG ARG A 44 3.949 -12.118 1.677 1.00 0.00 C ATOM 774 CD ARG A 44 5.074 -11.987 0.664 1.00 0.00 C ATOM 775 NE ARG A 44 6.221 -12.823 1.010 1.00 0.00 N ATOM 776 CZ ARG A 44 7.221 -13.084 0.175 1.00 0.00 C ATOM 777 NH1 ARG A 44 7.211 -12.586 -1.055 1.00 0.00 N ATOM 778 NH2 ARG A 44 8.232 -13.847 0.567 1.00 0.00 N ATOM 0 H ARG A 44 2.469 -9.928 3.338 1.00 0.00 H new ATOM 0 HA ARG A 44 3.971 -9.569 0.896 1.00 0.00 H new ATOM 0 HB2 ARG A 44 1.909 -11.530 1.940 1.00 0.00 H new ATOM 0 HB3 ARG A 44 2.433 -11.573 0.269 1.00 0.00 H new ATOM 0 HG2 ARG A 44 4.302 -11.798 2.657 1.00 0.00 H new ATOM 0 HG3 ARG A 44 3.660 -13.165 1.769 1.00 0.00 H new ATOM 0 HD2 ARG A 44 4.707 -12.266 -0.324 1.00 0.00 H new ATOM 0 HD3 ARG A 44 5.389 -10.945 0.605 1.00 0.00 H new ATOM 0 HE ARG A 44 6.256 -13.229 1.945 1.00 0.00 H new ATOM 0 HH11 ARG A 44 6.434 -12.001 -1.362 1.00 0.00 H new ATOM 0 HH12 ARG A 44 7.980 -12.788 -1.693 1.00 0.00 H new ATOM 0 HH21 ARG A 44 8.243 -14.234 1.511 1.00 0.00 H new ATOM 0 HH22 ARG A 44 8.999 -14.047 -0.075 1.00 0.00 H new ATOM 792 N VAL A 45 0.872 -8.622 1.120 1.00 0.00 N ATOM 793 CA VAL A 45 -0.202 -7.915 0.434 1.00 0.00 C ATOM 794 C VAL A 45 0.067 -6.414 0.379 1.00 0.00 C ATOM 795 O VAL A 45 -0.290 -5.745 -0.590 1.00 0.00 O ATOM 796 CB VAL A 45 -1.557 -8.165 1.120 1.00 0.00 C ATOM 797 CG1 VAL A 45 -1.835 -9.654 1.211 1.00 0.00 C ATOM 798 CG2 VAL A 45 -1.589 -7.532 2.503 1.00 0.00 C ATOM 0 H VAL A 45 0.722 -8.746 2.121 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.240 -8.304 -0.584 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.337 -7.701 0.516 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -2.797 -9.815 1.698 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -1.860 -10.081 0.209 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -1.048 -10.136 1.792 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.556 -7.722 2.968 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -0.800 -7.963 3.119 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.434 -6.457 2.415 1.00 0.00 H new ATOM 808 N LEU A 46 0.699 -5.893 1.426 1.00 0.00 N ATOM 809 CA LEU A 46 1.013 -4.469 1.501 1.00 0.00 C ATOM 810 C LEU A 46 2.391 -4.181 0.908 1.00 0.00 C ATOM 811 O LEU A 46 2.848 -3.038 0.908 1.00 0.00 O ATOM 812 CB LEU A 46 0.959 -3.987 2.954 1.00 0.00 C ATOM 813 CG LEU A 46 -0.420 -4.036 3.612 1.00 0.00 C ATOM 814 CD1 LEU A 46 -0.320 -3.609 5.069 1.00 0.00 C ATOM 815 CD2 LEU A 46 -1.402 -3.150 2.858 1.00 0.00 C ATOM 0 H LEU A 46 1.004 -6.435 2.235 1.00 0.00 H new ATOM 0 HA LEU A 46 0.267 -3.929 0.918 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.646 -4.592 3.545 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.324 -2.961 2.992 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.790 -5.061 3.575 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.308 -3.648 5.528 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.353 -4.282 5.600 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.066 -2.591 5.124 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.378 -3.197 3.340 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -1.043 -2.121 2.865 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.489 -3.497 1.828 1.00 0.00 H new ATOM 827 N ASN A 47 3.043 -5.226 0.404 1.00 0.00 N ATOM 828 CA ASN A 47 4.369 -5.094 -0.193 1.00 0.00 C ATOM 829 C ASN A 47 5.370 -4.555 0.823 1.00 0.00 C ATOM 830 O ASN A 47 6.321 -3.858 0.470 1.00 0.00 O ATOM 831 CB ASN A 47 4.318 -4.180 -1.421 1.00 0.00 C ATOM 832 CG ASN A 47 3.389 -4.709 -2.498 1.00 0.00 C ATOM 833 OD1 ASN A 47 3.197 -5.918 -2.629 1.00 0.00 O ATOM 834 ND2 ASN A 47 2.807 -3.803 -3.276 1.00 0.00 N ATOM 0 H ASN A 47 2.673 -6.176 0.397 1.00 0.00 H new ATOM 0 HA ASN A 47 4.697 -6.085 -0.508 1.00 0.00 H new ATOM 0 HB2 ASN A 47 3.989 -3.186 -1.117 1.00 0.00 H new ATOM 0 HB3 ASN A 47 5.322 -4.072 -1.832 1.00 0.00 H new ATOM 0 HD21 ASN A 47 2.172 -4.100 -4.017 1.00 0.00 H new ATOM 0 HD22 ASN A 47 2.995 -2.811 -3.132 1.00 0.00 H new ATOM 841 N LEU A 48 5.147 -4.895 2.087 1.00 0.00 N ATOM 842 CA LEU A 48 6.020 -4.453 3.167 1.00 0.00 C ATOM 843 C LEU A 48 6.801 -5.629 3.748 1.00 0.00 C ATOM 844 O LEU A 48 6.642 -6.767 3.307 1.00 0.00 O ATOM 845 CB LEU A 48 5.197 -3.777 4.268 1.00 0.00 C ATOM 846 CG LEU A 48 4.192 -2.731 3.777 1.00 0.00 C ATOM 847 CD1 LEU A 48 3.463 -2.096 4.953 1.00 0.00 C ATOM 848 CD2 LEU A 48 4.887 -1.666 2.941 1.00 0.00 C ATOM 0 H LEU A 48 4.366 -5.477 2.390 1.00 0.00 H new ATOM 0 HA LEU A 48 6.731 -3.734 2.760 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.657 -4.546 4.821 1.00 0.00 H new ATOM 0 HB3 LEU A 48 5.881 -3.300 4.970 1.00 0.00 H new ATOM 0 HG LEU A 48 3.458 -3.233 3.147 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.753 -1.355 4.584 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.928 -2.866 5.508 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.185 -1.611 5.610 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.154 -0.933 2.603 1.00 0.00 H new ATOM 0 HD22 LEU A 48 5.646 -1.168 3.544 1.00 0.00 H new ATOM 0 HD23 LEU A 48 5.359 -2.133 2.076 1.00 0.00 H new ATOM 860 N THR A 49 7.650 -5.345 4.731 1.00 0.00 N ATOM 861 CA THR A 49 8.450 -6.381 5.372 1.00 0.00 C ATOM 862 C THR A 49 7.855 -6.765 6.723 1.00 0.00 C ATOM 863 O THR A 49 7.279 -5.926 7.416 1.00 0.00 O ATOM 864 CB THR A 49 9.907 -5.923 5.571 1.00 0.00 C ATOM 865 OG1 THR A 49 10.424 -5.387 4.347 1.00 0.00 O ATOM 866 CG2 THR A 49 10.785 -7.078 6.031 1.00 0.00 C ATOM 0 H THR A 49 7.801 -4.406 5.100 1.00 0.00 H new ATOM 0 HA THR A 49 8.442 -7.249 4.712 1.00 0.00 H new ATOM 0 HB THR A 49 9.916 -5.152 6.341 1.00 0.00 H new ATOM 0 HG1 THR A 49 11.350 -5.097 4.482 1.00 0.00 H new ATOM 0 HG21 THR A 49 11.808 -6.727 6.164 1.00 0.00 H new ATOM 0 HG22 THR A 49 10.409 -7.466 6.978 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.767 -7.869 5.282 1.00 0.00 H new ATOM 874 N GLU A 50 7.998 -8.036 7.089 1.00 0.00 N ATOM 875 CA GLU A 50 7.470 -8.537 8.355 1.00 0.00 C ATOM 876 C GLU A 50 7.903 -7.656 9.523 1.00 0.00 C ATOM 877 O GLU A 50 7.155 -7.469 10.482 1.00 0.00 O ATOM 878 CB GLU A 50 7.934 -9.975 8.592 1.00 0.00 C ATOM 879 CG GLU A 50 7.540 -10.936 7.481 1.00 0.00 C ATOM 880 CD GLU A 50 7.967 -12.362 7.768 1.00 0.00 C ATOM 881 OE1 GLU A 50 9.133 -12.704 7.479 1.00 0.00 O ATOM 882 OE2 GLU A 50 7.132 -13.139 8.281 1.00 0.00 O ATOM 0 H GLU A 50 8.476 -8.739 6.526 1.00 0.00 H new ATOM 0 HA GLU A 50 6.382 -8.514 8.294 1.00 0.00 H new ATOM 0 HB2 GLU A 50 9.019 -9.984 8.700 1.00 0.00 H new ATOM 0 HB3 GLU A 50 7.516 -10.332 9.534 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.459 -10.904 7.344 1.00 0.00 H new ATOM 0 HG3 GLU A 50 7.990 -10.607 6.544 1.00 0.00 H new ATOM 889 N ARG A 51 9.114 -7.117 9.435 1.00 0.00 N ATOM 890 CA ARG A 51 9.647 -6.259 10.487 1.00 0.00 C ATOM 891 C ARG A 51 9.125 -4.830 10.356 1.00 0.00 C ATOM 892 O ARG A 51 8.884 -4.156 11.356 1.00 0.00 O ATOM 893 CB ARG A 51 11.176 -6.259 10.446 1.00 0.00 C ATOM 894 CG ARG A 51 11.790 -7.620 10.725 1.00 0.00 C ATOM 895 CD ARG A 51 13.308 -7.560 10.704 1.00 0.00 C ATOM 896 NE ARG A 51 13.913 -8.851 11.018 1.00 0.00 N ATOM 897 CZ ARG A 51 15.223 -9.077 11.002 1.00 0.00 C ATOM 898 NH1 ARG A 51 16.065 -8.102 10.681 1.00 0.00 N ATOM 899 NH2 ARG A 51 15.695 -10.278 11.305 1.00 0.00 N ATOM 0 H ARG A 51 9.745 -7.259 8.646 1.00 0.00 H new ATOM 0 HA ARG A 51 9.311 -6.658 11.444 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.505 -5.915 9.466 1.00 0.00 H new ATOM 0 HB3 ARG A 51 11.551 -5.543 11.177 1.00 0.00 H new ATOM 0 HG2 ARG A 51 11.452 -7.981 11.697 1.00 0.00 H new ATOM 0 HG3 ARG A 51 11.443 -8.337 9.981 1.00 0.00 H new ATOM 0 HD2 ARG A 51 13.644 -7.232 9.720 1.00 0.00 H new ATOM 0 HD3 ARG A 51 13.651 -6.815 11.422 1.00 0.00 H new ATOM 0 HE ARG A 51 13.295 -9.624 11.264 1.00 0.00 H new ATOM 0 HH11 ARG A 51 15.707 -7.176 10.446 1.00 0.00 H new ATOM 0 HH12 ARG A 51 17.070 -8.279 10.670 1.00 0.00 H new ATOM 0 HH21 ARG A 51 15.053 -11.031 11.551 1.00 0.00 H new ATOM 0 HH22 ARG A 51 16.700 -10.449 11.292 1.00 0.00 H new ATOM 913 N GLN A 52 8.948 -4.376 9.119 1.00 0.00 N ATOM 914 CA GLN A 52 8.462 -3.022 8.863 1.00 0.00 C ATOM 915 C GLN A 52 7.063 -2.806 9.434 1.00 0.00 C ATOM 916 O GLN A 52 6.656 -1.671 9.679 1.00 0.00 O ATOM 917 CB GLN A 52 8.459 -2.733 7.360 1.00 0.00 C ATOM 918 CG GLN A 52 9.850 -2.596 6.763 1.00 0.00 C ATOM 919 CD GLN A 52 10.646 -1.470 7.391 1.00 0.00 C ATOM 920 OE1 GLN A 52 10.614 -0.332 6.920 1.00 0.00 O ATOM 921 NE2 GLN A 52 11.365 -1.780 8.464 1.00 0.00 N ATOM 0 H GLN A 52 9.133 -4.924 8.279 1.00 0.00 H new ATOM 0 HA GLN A 52 9.140 -2.332 9.364 1.00 0.00 H new ATOM 0 HB2 GLN A 52 7.930 -3.535 6.846 1.00 0.00 H new ATOM 0 HB3 GLN A 52 7.902 -1.814 7.176 1.00 0.00 H new ATOM 0 HG2 GLN A 52 10.390 -3.534 6.892 1.00 0.00 H new ATOM 0 HG3 GLN A 52 9.765 -2.422 5.690 1.00 0.00 H new ATOM 0 HE21 GLN A 52 11.363 -2.736 8.821 1.00 0.00 H new ATOM 0 HE22 GLN A 52 11.919 -1.062 8.931 1.00 0.00 H new ATOM 930 N VAL A 53 6.329 -3.895 9.645 1.00 0.00 N ATOM 931 CA VAL A 53 4.975 -3.806 10.183 1.00 0.00 C ATOM 932 C VAL A 53 4.985 -3.607 11.696 1.00 0.00 C ATOM 933 O VAL A 53 4.323 -2.709 12.217 1.00 0.00 O ATOM 934 CB VAL A 53 4.153 -5.066 9.847 1.00 0.00 C ATOM 935 CG1 VAL A 53 2.736 -4.949 10.391 1.00 0.00 C ATOM 936 CG2 VAL A 53 4.133 -5.306 8.345 1.00 0.00 C ATOM 0 H VAL A 53 6.647 -4.845 9.453 1.00 0.00 H new ATOM 0 HA VAL A 53 4.510 -2.939 9.714 1.00 0.00 H new ATOM 0 HB VAL A 53 4.630 -5.921 10.326 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.175 -5.850 10.142 1.00 0.00 H new ATOM 0 HG12 VAL A 53 2.771 -4.831 11.474 1.00 0.00 H new ATOM 0 HG13 VAL A 53 2.246 -4.082 9.947 1.00 0.00 H new ATOM 0 HG21 VAL A 53 3.548 -6.200 8.127 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.684 -4.448 7.845 1.00 0.00 H new ATOM 0 HG23 VAL A 53 5.153 -5.443 7.985 1.00 0.00 H new ATOM 946 N LYS A 54 5.738 -4.449 12.395 1.00 0.00 N ATOM 947 CA LYS A 54 5.827 -4.375 13.851 1.00 0.00 C ATOM 948 C LYS A 54 6.541 -3.104 14.307 1.00 0.00 C ATOM 949 O LYS A 54 6.250 -2.573 15.378 1.00 0.00 O ATOM 950 CB LYS A 54 6.553 -5.605 14.397 1.00 0.00 C ATOM 951 CG LYS A 54 7.926 -5.827 13.782 1.00 0.00 C ATOM 952 CD LYS A 54 8.579 -7.095 14.311 1.00 0.00 C ATOM 953 CE LYS A 54 8.986 -6.949 15.768 1.00 0.00 C ATOM 954 NZ LYS A 54 9.545 -8.215 16.318 1.00 0.00 N ATOM 0 H LYS A 54 6.297 -5.193 11.977 1.00 0.00 H new ATOM 0 HA LYS A 54 4.811 -4.349 14.244 1.00 0.00 H new ATOM 0 HB2 LYS A 54 6.660 -5.503 15.477 1.00 0.00 H new ATOM 0 HB3 LYS A 54 5.938 -6.487 14.220 1.00 0.00 H new ATOM 0 HG2 LYS A 54 7.834 -5.890 12.698 1.00 0.00 H new ATOM 0 HG3 LYS A 54 8.565 -4.971 13.998 1.00 0.00 H new ATOM 0 HD2 LYS A 54 7.888 -7.931 14.208 1.00 0.00 H new ATOM 0 HD3 LYS A 54 9.457 -7.331 13.709 1.00 0.00 H new ATOM 0 HE2 LYS A 54 9.727 -6.155 15.860 1.00 0.00 H new ATOM 0 HE3 LYS A 54 8.121 -6.648 16.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 9.810 -8.074 17.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 8.830 -8.967 16.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 10.386 -8.490 15.771 1.00 0.00 H new ATOM 968 N ILE A 55 7.471 -2.618 13.491 1.00 0.00 N ATOM 969 CA ILE A 55 8.228 -1.414 13.822 1.00 0.00 C ATOM 970 C ILE A 55 7.422 -0.147 13.541 1.00 0.00 C ATOM 971 O ILE A 55 7.571 0.858 14.235 1.00 0.00 O ATOM 972 CB ILE A 55 9.555 -1.359 13.038 1.00 0.00 C ATOM 973 CG1 ILE A 55 10.425 -2.566 13.391 1.00 0.00 C ATOM 974 CG2 ILE A 55 10.298 -0.060 13.328 1.00 0.00 C ATOM 975 CD1 ILE A 55 11.621 -2.740 12.480 1.00 0.00 C ATOM 0 H ILE A 55 7.719 -3.039 12.596 1.00 0.00 H new ATOM 0 HA ILE A 55 8.444 -1.461 14.889 1.00 0.00 H new ATOM 0 HB ILE A 55 9.330 -1.390 11.972 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.774 -2.463 14.419 1.00 0.00 H new ATOM 0 HG13 ILE A 55 9.814 -3.468 13.350 1.00 0.00 H new ATOM 0 HG21 ILE A 55 11.231 -0.041 12.765 1.00 0.00 H new ATOM 0 HG22 ILE A 55 9.679 0.787 13.032 1.00 0.00 H new ATOM 0 HG23 ILE A 55 10.516 0.004 14.394 1.00 0.00 H new ATOM 0 HD11 ILE A 55 12.191 -3.616 12.791 1.00 0.00 H new ATOM 0 HD12 ILE A 55 11.280 -2.875 11.454 1.00 0.00 H new ATOM 0 HD13 ILE A 55 12.255 -1.855 12.538 1.00 0.00 H new ATOM 987 N TRP A 56 6.568 -0.202 12.524 1.00 0.00 N ATOM 988 CA TRP A 56 5.748 0.948 12.154 1.00 0.00 C ATOM 989 C TRP A 56 4.817 1.345 13.297 1.00 0.00 C ATOM 990 O TRP A 56 4.848 2.482 13.769 1.00 0.00 O ATOM 991 CB TRP A 56 4.934 0.639 10.896 1.00 0.00 C ATOM 992 CG TRP A 56 4.375 1.859 10.230 1.00 0.00 C ATOM 993 CD1 TRP A 56 5.083 2.839 9.595 1.00 0.00 C ATOM 994 CD2 TRP A 56 2.994 2.228 10.127 1.00 0.00 C ATOM 995 NE1 TRP A 56 4.227 3.794 9.104 1.00 0.00 N ATOM 996 CE2 TRP A 56 2.940 3.442 9.418 1.00 0.00 C ATOM 997 CE3 TRP A 56 1.799 1.650 10.565 1.00 0.00 C ATOM 998 CZ2 TRP A 56 1.739 4.088 9.137 1.00 0.00 C ATOM 999 CZ3 TRP A 56 0.607 2.291 10.286 1.00 0.00 C ATOM 1000 CH2 TRP A 56 0.585 3.499 9.576 1.00 0.00 C ATOM 0 H TRP A 56 6.425 -1.028 11.942 1.00 0.00 H new ATOM 0 HA TRP A 56 6.414 1.786 11.948 1.00 0.00 H new ATOM 0 HB2 TRP A 56 5.566 0.105 10.186 1.00 0.00 H new ATOM 0 HB3 TRP A 56 4.114 -0.029 11.159 1.00 0.00 H new ATOM 0 HD1 TRP A 56 6.158 2.860 9.494 1.00 0.00 H new ATOM 0 HE1 TRP A 56 4.504 4.630 8.589 1.00 0.00 H new ATOM 0 HE3 TRP A 56 1.807 0.719 11.112 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 1.719 5.020 8.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -0.322 1.854 10.620 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -0.363 3.975 9.371 1.00 0.00 H new ATOM 1011 N PHE A 57 3.990 0.401 13.738 1.00 0.00 N ATOM 1012 CA PHE A 57 3.049 0.656 14.825 1.00 0.00 C ATOM 1013 C PHE A 57 3.784 0.926 16.135 1.00 0.00 C ATOM 1014 O PHE A 57 3.345 1.743 16.945 1.00 0.00 O ATOM 1015 CB PHE A 57 2.094 -0.525 14.994 1.00 0.00 C ATOM 1016 CG PHE A 57 1.097 -0.656 13.877 1.00 0.00 C ATOM 1017 CD1 PHE A 57 -0.006 0.181 13.817 1.00 0.00 C ATOM 1018 CD2 PHE A 57 1.263 -1.613 12.888 1.00 0.00 C ATOM 1019 CE1 PHE A 57 -0.926 0.065 12.791 1.00 0.00 C ATOM 1020 CE2 PHE A 57 0.346 -1.733 11.861 1.00 0.00 C ATOM 1021 CZ PHE A 57 -0.749 -0.893 11.812 1.00 0.00 C ATOM 0 H PHE A 57 3.952 -0.546 13.360 1.00 0.00 H new ATOM 0 HA PHE A 57 2.472 1.544 14.566 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.675 -1.445 15.061 1.00 0.00 H new ATOM 0 HB3 PHE A 57 1.559 -0.417 15.937 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -0.149 0.932 14.580 1.00 0.00 H new ATOM 0 HD2 PHE A 57 2.118 -2.272 12.920 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -1.782 0.723 12.755 1.00 0.00 H new ATOM 0 HE2 PHE A 57 0.486 -2.483 11.097 1.00 0.00 H new ATOM 0 HZ PHE A 57 -1.466 -0.985 11.009 1.00 0.00 H new ATOM 1031 N GLN A 58 4.902 0.234 16.339 1.00 0.00 N ATOM 1032 CA GLN A 58 5.695 0.404 17.552 1.00 0.00 C ATOM 1033 C GLN A 58 6.129 1.857 17.714 1.00 0.00 C ATOM 1034 O GLN A 58 5.963 2.449 18.780 1.00 0.00 O ATOM 1035 CB GLN A 58 6.927 -0.502 17.516 1.00 0.00 C ATOM 1036 CG GLN A 58 7.732 -0.489 18.806 1.00 0.00 C ATOM 1037 CD GLN A 58 8.959 -1.376 18.738 1.00 0.00 C ATOM 1038 OE1 GLN A 58 8.901 -2.563 19.058 1.00 0.00 O ATOM 1039 NE2 GLN A 58 10.082 -0.801 18.322 1.00 0.00 N ATOM 0 H GLN A 58 5.278 -0.448 15.681 1.00 0.00 H new ATOM 0 HA GLN A 58 5.073 0.127 18.403 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.610 -1.524 17.306 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.571 -0.192 16.693 1.00 0.00 H new ATOM 0 HG2 GLN A 58 8.039 0.533 19.028 1.00 0.00 H new ATOM 0 HG3 GLN A 58 7.097 -0.816 19.629 1.00 0.00 H new ATOM 0 HE21 GLN A 58 10.085 0.186 18.067 1.00 0.00 H new ATOM 0 HE22 GLN A 58 10.941 -1.347 18.258 1.00 0.00 H new ATOM 1048 N ASN A 59 6.682 2.421 16.644 1.00 0.00 N ATOM 1049 CA ASN A 59 7.141 3.806 16.654 1.00 0.00 C ATOM 1050 C ASN A 59 6.030 4.751 17.100 1.00 0.00 C ATOM 1051 O ASN A 59 6.248 5.629 17.934 1.00 0.00 O ATOM 1052 CB ASN A 59 7.634 4.207 15.264 1.00 0.00 C ATOM 1053 CG ASN A 59 8.905 3.479 14.869 1.00 0.00 C ATOM 1054 OD1 ASN A 59 9.732 3.146 15.718 1.00 0.00 O ATOM 1055 ND2 ASN A 59 9.067 3.228 13.575 1.00 0.00 N ATOM 0 H ASN A 59 6.823 1.938 15.757 1.00 0.00 H new ATOM 0 HA ASN A 59 7.963 3.883 17.366 1.00 0.00 H new ATOM 0 HB2 ASN A 59 6.855 3.997 14.531 1.00 0.00 H new ATOM 0 HB3 ASN A 59 7.812 5.282 15.241 1.00 0.00 H new ATOM 0 HD21 ASN A 59 9.903 2.741 13.251 1.00 0.00 H new ATOM 0 HD22 ASN A 59 8.356 3.522 12.906 1.00 0.00 H new ATOM 1062 N ARG A 60 4.843 4.566 16.535 1.00 0.00 N ATOM 1063 CA ARG A 60 3.694 5.400 16.871 1.00 0.00 C ATOM 1064 C ARG A 60 3.394 5.344 18.368 1.00 0.00 C ATOM 1065 O ARG A 60 2.842 6.286 18.936 1.00 0.00 O ATOM 1066 CB ARG A 60 2.464 4.952 16.078 1.00 0.00 C ATOM 1067 CG ARG A 60 1.228 5.798 16.343 1.00 0.00 C ATOM 1068 CD ARG A 60 -0.004 5.211 15.673 1.00 0.00 C ATOM 1069 NE ARG A 60 0.130 5.161 14.221 1.00 0.00 N ATOM 1070 CZ ARG A 60 -0.893 4.978 13.391 1.00 0.00 C ATOM 1071 NH1 ARG A 60 -2.121 4.827 13.872 1.00 0.00 N ATOM 1072 NH2 ARG A 60 -0.690 4.946 12.083 1.00 0.00 N ATOM 0 H ARG A 60 4.650 3.844 15.840 1.00 0.00 H new ATOM 0 HA ARG A 60 3.937 6.429 16.607 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.696 4.986 15.014 1.00 0.00 H new ATOM 0 HB3 ARG A 60 2.243 3.913 16.323 1.00 0.00 H new ATOM 0 HG2 ARG A 60 1.059 5.871 17.417 1.00 0.00 H new ATOM 0 HG3 ARG A 60 1.394 6.811 15.977 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -0.179 4.205 16.055 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -0.877 5.808 15.935 1.00 0.00 H new ATOM 0 HE ARG A 60 1.061 5.273 13.820 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -2.281 4.851 14.879 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -2.905 4.687 13.234 1.00 0.00 H new ATOM 0 HH21 ARG A 60 0.252 5.062 11.710 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -1.476 4.806 11.448 1.00 0.00 H new ATOM 1086 N ARG A 61 3.761 4.234 18.998 1.00 0.00 N ATOM 1087 CA ARG A 61 3.526 4.051 20.427 1.00 0.00 C ATOM 1088 C ARG A 61 4.617 4.713 21.262 1.00 0.00 C ATOM 1089 O ARG A 61 4.334 5.337 22.285 1.00 0.00 O ATOM 1090 CB ARG A 61 3.445 2.564 20.761 1.00 0.00 C ATOM 1091 CG ARG A 61 2.263 1.865 20.111 1.00 0.00 C ATOM 1092 CD ARG A 61 1.957 0.544 20.792 1.00 0.00 C ATOM 1093 NE ARG A 61 3.024 -0.433 20.600 1.00 0.00 N ATOM 1094 CZ ARG A 61 3.080 -1.601 21.234 1.00 0.00 C ATOM 1095 NH1 ARG A 61 2.133 -1.936 22.100 1.00 0.00 N ATOM 1096 NH2 ARG A 61 4.083 -2.436 21.001 1.00 0.00 N ATOM 0 H ARG A 61 4.223 3.447 18.543 1.00 0.00 H new ATOM 0 HA ARG A 61 2.577 4.529 20.672 1.00 0.00 H new ATOM 0 HB2 ARG A 61 4.366 2.077 20.442 1.00 0.00 H new ATOM 0 HB3 ARG A 61 3.379 2.445 21.842 1.00 0.00 H new ATOM 0 HG2 ARG A 61 1.386 2.511 20.157 1.00 0.00 H new ATOM 0 HG3 ARG A 61 2.476 1.691 19.056 1.00 0.00 H new ATOM 0 HD2 ARG A 61 1.808 0.712 21.859 1.00 0.00 H new ATOM 0 HD3 ARG A 61 1.023 0.142 20.399 1.00 0.00 H new ATOM 0 HE ARG A 61 3.770 -0.207 19.942 1.00 0.00 H new ATOM 0 HH11 ARG A 61 1.359 -1.297 22.281 1.00 0.00 H new ATOM 0 HH12 ARG A 61 2.179 -2.832 22.584 1.00 0.00 H new ATOM 0 HH21 ARG A 61 4.813 -2.183 20.335 1.00 0.00 H new ATOM 0 HH22 ARG A 61 4.125 -3.331 21.488 1.00 0.00 H new ATOM 1110 N MET A 62 5.866 4.572 20.824 1.00 0.00 N ATOM 1111 CA MET A 62 7.001 5.151 21.536 1.00 0.00 C ATOM 1112 C MET A 62 6.814 6.648 21.770 1.00 0.00 C ATOM 1113 O MET A 62 7.049 7.142 22.872 1.00 0.00 O ATOM 1114 CB MET A 62 8.295 4.904 20.763 1.00 0.00 C ATOM 1115 CG MET A 62 8.513 3.446 20.398 1.00 0.00 C ATOM 1116 SD MET A 62 10.234 3.075 20.006 1.00 0.00 S ATOM 1117 CE MET A 62 10.522 4.203 18.644 1.00 0.00 C ATOM 0 H MET A 62 6.117 4.061 19.978 1.00 0.00 H new ATOM 0 HA MET A 62 7.062 4.663 22.509 1.00 0.00 H new ATOM 0 HB2 MET A 62 8.284 5.501 19.851 1.00 0.00 H new ATOM 0 HB3 MET A 62 9.138 5.251 21.361 1.00 0.00 H new ATOM 0 HG2 MET A 62 8.190 2.816 21.227 1.00 0.00 H new ATOM 0 HG3 MET A 62 7.887 3.193 19.542 1.00 0.00 H new ATOM 0 HE1 MET A 62 10.999 3.668 17.823 1.00 0.00 H new ATOM 0 HE2 MET A 62 9.571 4.614 18.305 1.00 0.00 H new ATOM 0 HE3 MET A 62 11.171 5.014 18.974 1.00 0.00 H new ATOM 1127 N LYS A 63 6.394 7.367 20.732 1.00 0.00 N ATOM 1128 CA LYS A 63 6.188 8.808 20.842 1.00 0.00 C ATOM 1129 C LYS A 63 5.130 9.126 21.896 1.00 0.00 C ATOM 1130 O LYS A 63 5.167 10.184 22.526 1.00 0.00 O ATOM 1131 CB LYS A 63 5.791 9.404 19.483 1.00 0.00 C ATOM 1132 CG LYS A 63 4.447 8.923 18.960 1.00 0.00 C ATOM 1133 CD LYS A 63 3.319 9.871 19.344 1.00 0.00 C ATOM 1134 CE LYS A 63 3.407 11.188 18.587 1.00 0.00 C ATOM 1135 NZ LYS A 63 3.205 11.005 17.123 1.00 0.00 N ATOM 0 H LYS A 63 6.191 6.978 19.811 1.00 0.00 H new ATOM 0 HA LYS A 63 7.128 9.262 21.155 1.00 0.00 H new ATOM 0 HB2 LYS A 63 5.767 10.490 19.568 1.00 0.00 H new ATOM 0 HB3 LYS A 63 6.562 9.158 18.752 1.00 0.00 H new ATOM 0 HG2 LYS A 63 4.491 8.831 17.875 1.00 0.00 H new ATOM 0 HG3 LYS A 63 4.237 7.929 19.356 1.00 0.00 H new ATOM 0 HD2 LYS A 63 2.359 9.397 19.138 1.00 0.00 H new ATOM 0 HD3 LYS A 63 3.356 10.065 20.416 1.00 0.00 H new ATOM 0 HE2 LYS A 63 2.657 11.879 18.973 1.00 0.00 H new ATOM 0 HE3 LYS A 63 4.381 11.644 18.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 3.019 11.928 16.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 4.060 10.586 16.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.395 10.374 16.961 1.00 0.00 H new