USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=13 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 Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.124 USER MOD Single : A 18 LYS NZ :NH3+ 142:sc= -0.0815 (180deg=-0.479) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -3.36! C(o=-3.4!,f=-8.2!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.587 K(o=-0.59,f=-1.3) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.155 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= -0.469 K(o=-0.47,f=-1.4) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 GLN :FLIP amide:sc= 0.00124 F(o=-3!,f=0.0012) USER MOD Single : A 54 LYS NZ :NH3+ 168:sc= -2.08! (180deg=-2.63!) USER MOD Single : A 58 GLN :FLIP amide:sc= -1.63 F(o=-2.5,f=-1.6) USER MOD Single : A 59 ASN : amide:sc= -0.0894 K(o=-0.089,f=-1) USER MOD Single : A 62 MET CE :methyl 153:sc= -0.275 (180deg=-1.06) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 264 N TYR A 16 -0.661 7.972 1.063 1.00 0.00 N ATOM 265 CA TYR A 16 -1.032 6.586 1.278 1.00 0.00 C ATOM 266 C TYR A 16 -2.189 6.179 0.380 1.00 0.00 C ATOM 267 O TYR A 16 -3.003 7.012 -0.022 1.00 0.00 O ATOM 268 CB TYR A 16 -1.405 6.363 2.742 1.00 0.00 C ATOM 269 CG TYR A 16 -2.418 7.348 3.278 1.00 0.00 C ATOM 270 CD1 TYR A 16 -3.780 7.145 3.092 1.00 0.00 C ATOM 271 CD2 TYR A 16 -2.013 8.478 3.978 1.00 0.00 C ATOM 272 CE1 TYR A 16 -4.710 8.039 3.587 1.00 0.00 C ATOM 273 CE2 TYR A 16 -2.937 9.377 4.476 1.00 0.00 C ATOM 274 CZ TYR A 16 -4.283 9.154 4.278 1.00 0.00 C ATOM 275 OH TYR A 16 -5.206 10.046 4.774 1.00 0.00 O ATOM 0 HA TYR A 16 -0.172 5.965 1.026 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.801 5.354 2.855 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.501 6.421 3.349 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.118 6.273 2.551 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.960 8.657 4.135 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -5.765 7.866 3.434 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.606 10.251 5.018 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.741 10.775 5.235 1.00 0.00 H new ATOM 285 N THR A 17 -2.250 4.892 0.063 1.00 0.00 N ATOM 286 CA THR A 17 -3.314 4.370 -0.790 1.00 0.00 C ATOM 287 C THR A 17 -4.395 3.684 0.040 1.00 0.00 C ATOM 288 O THR A 17 -4.221 3.465 1.239 1.00 0.00 O ATOM 289 CB THR A 17 -2.775 3.390 -1.855 1.00 0.00 C ATOM 290 OG1 THR A 17 -3.817 3.048 -2.776 1.00 0.00 O ATOM 291 CG2 THR A 17 -2.230 2.124 -1.217 1.00 0.00 C ATOM 0 H THR A 17 -1.580 4.192 0.381 1.00 0.00 H new ATOM 0 HA THR A 17 -3.749 5.226 -1.306 1.00 0.00 H new ATOM 0 HB THR A 17 -1.961 3.886 -2.384 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.468 2.428 -3.450 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.859 1.456 -1.994 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.416 2.380 -0.539 1.00 0.00 H new ATOM 0 HG23 THR A 17 -3.024 1.627 -0.660 1.00 0.00 H new ATOM 299 N LYS A 18 -5.509 3.349 -0.603 1.00 0.00 N ATOM 300 CA LYS A 18 -6.626 2.698 0.078 1.00 0.00 C ATOM 301 C LYS A 18 -6.254 1.296 0.559 1.00 0.00 C ATOM 302 O LYS A 18 -6.743 0.836 1.588 1.00 0.00 O ATOM 303 CB LYS A 18 -7.837 2.615 -0.855 1.00 0.00 C ATOM 304 CG LYS A 18 -7.579 1.800 -2.114 1.00 0.00 C ATOM 305 CD LYS A 18 -8.839 1.645 -2.952 1.00 0.00 C ATOM 306 CE LYS A 18 -9.289 2.974 -3.537 1.00 0.00 C ATOM 307 NZ LYS A 18 -8.211 3.623 -4.334 1.00 0.00 N ATOM 0 H LYS A 18 -5.664 3.517 -1.597 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.875 3.302 0.951 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.674 2.176 -0.313 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.136 3.624 -1.140 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.804 2.284 -2.708 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.201 0.815 -1.839 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.655 0.935 -3.759 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.637 1.229 -2.337 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.163 2.815 -4.169 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.596 3.640 -2.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.626 4.083 -5.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.729 4.336 -3.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.524 2.904 -4.640 1.00 0.00 H new ATOM 321 N TYR A 19 -5.389 0.622 -0.194 1.00 0.00 N ATOM 322 CA TYR A 19 -4.966 -0.731 0.149 1.00 0.00 C ATOM 323 C TYR A 19 -4.018 -0.742 1.347 1.00 0.00 C ATOM 324 O TYR A 19 -4.200 -1.519 2.284 1.00 0.00 O ATOM 325 CB TYR A 19 -4.281 -1.384 -1.052 1.00 0.00 C ATOM 326 CG TYR A 19 -4.606 -2.851 -1.212 1.00 0.00 C ATOM 327 CD1 TYR A 19 -4.285 -3.767 -0.219 1.00 0.00 C ATOM 328 CD2 TYR A 19 -5.234 -3.319 -2.358 1.00 0.00 C ATOM 329 CE1 TYR A 19 -4.581 -5.109 -0.363 1.00 0.00 C ATOM 330 CE2 TYR A 19 -5.533 -4.660 -2.511 1.00 0.00 C ATOM 331 CZ TYR A 19 -5.203 -5.551 -1.512 1.00 0.00 C ATOM 332 OH TYR A 19 -5.498 -6.886 -1.659 1.00 0.00 O ATOM 0 H TYR A 19 -4.967 0.992 -1.046 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.858 -1.296 0.420 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.574 -0.855 -1.959 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.202 -1.269 -0.951 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.796 -3.425 0.681 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.493 -2.624 -3.143 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.327 -5.808 0.420 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.023 -5.008 -3.409 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.936 -7.031 -2.524 1.00 0.00 H new ATOM 342 N GLN A 20 -3.008 0.121 1.310 1.00 0.00 N ATOM 343 CA GLN A 20 -2.027 0.196 2.388 1.00 0.00 C ATOM 344 C GLN A 20 -2.680 0.607 3.705 1.00 0.00 C ATOM 345 O GLN A 20 -2.331 0.090 4.769 1.00 0.00 O ATOM 346 CB GLN A 20 -0.901 1.168 2.019 1.00 0.00 C ATOM 347 CG GLN A 20 -1.288 2.630 2.067 1.00 0.00 C ATOM 348 CD GLN A 20 -0.091 3.535 1.855 1.00 0.00 C ATOM 349 OE1 GLN A 20 0.269 3.856 0.722 1.00 0.00 O ATOM 350 NE2 GLN A 20 0.537 3.952 2.949 1.00 0.00 N ATOM 0 H GLN A 20 -2.847 0.778 0.546 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.601 -0.798 2.524 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.063 1.006 2.696 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -0.550 0.932 1.015 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.038 2.833 1.302 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -1.747 2.853 3.030 1.00 0.00 H new ATOM 0 HE21 GLN A 20 0.206 3.662 3.869 1.00 0.00 H new ATOM 0 HE22 GLN A 20 1.351 4.562 2.869 1.00 0.00 H new ATOM 359 N THR A 21 -3.634 1.528 3.630 1.00 0.00 N ATOM 360 CA THR A 21 -4.330 2.000 4.820 1.00 0.00 C ATOM 361 C THR A 21 -5.370 0.984 5.282 1.00 0.00 C ATOM 362 O THR A 21 -5.744 0.956 6.452 1.00 0.00 O ATOM 363 CB THR A 21 -5.024 3.353 4.569 1.00 0.00 C ATOM 364 OG1 THR A 21 -5.517 3.886 5.804 1.00 0.00 O ATOM 365 CG2 THR A 21 -6.174 3.201 3.585 1.00 0.00 C ATOM 0 H THR A 21 -3.942 1.961 2.760 1.00 0.00 H new ATOM 0 HA THR A 21 -3.578 2.129 5.598 1.00 0.00 H new ATOM 0 HB THR A 21 -4.290 4.037 4.142 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.955 4.746 5.637 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.647 4.170 3.425 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.794 2.822 2.636 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.907 2.502 3.987 1.00 0.00 H new ATOM 373 N LEU A 22 -5.825 0.148 4.354 1.00 0.00 N ATOM 374 CA LEU A 22 -6.826 -0.871 4.654 1.00 0.00 C ATOM 375 C LEU A 22 -6.302 -1.891 5.669 1.00 0.00 C ATOM 376 O LEU A 22 -6.923 -2.117 6.706 1.00 0.00 O ATOM 377 CB LEU A 22 -7.263 -1.567 3.351 1.00 0.00 C ATOM 378 CG LEU A 22 -7.394 -3.095 3.405 1.00 0.00 C ATOM 379 CD1 LEU A 22 -8.600 -3.510 4.234 1.00 0.00 C ATOM 380 CD2 LEU A 22 -7.492 -3.667 1.999 1.00 0.00 C ATOM 0 H LEU A 22 -5.514 0.156 3.382 1.00 0.00 H new ATOM 0 HA LEU A 22 -7.690 -0.384 5.105 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -8.224 -1.152 3.048 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -6.546 -1.313 2.571 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.501 -3.496 3.885 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.670 -4.598 4.256 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -8.490 -3.133 5.251 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -9.506 -3.097 3.790 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.584 -4.752 2.053 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -8.367 -3.253 1.498 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.595 -3.407 1.437 1.00 0.00 H new ATOM 392 N GLU A 23 -5.157 -2.497 5.367 1.00 0.00 N ATOM 393 CA GLU A 23 -4.565 -3.503 6.248 1.00 0.00 C ATOM 394 C GLU A 23 -4.091 -2.896 7.567 1.00 0.00 C ATOM 395 O GLU A 23 -4.273 -3.490 8.632 1.00 0.00 O ATOM 396 CB GLU A 23 -3.396 -4.193 5.536 1.00 0.00 C ATOM 397 CG GLU A 23 -3.826 -5.103 4.397 1.00 0.00 C ATOM 398 CD GLU A 23 -4.659 -6.279 4.871 1.00 0.00 C ATOM 399 OE1 GLU A 23 -5.899 -6.139 4.941 1.00 0.00 O ATOM 400 OE2 GLU A 23 -4.072 -7.341 5.168 1.00 0.00 O ATOM 0 H GLU A 23 -4.620 -2.310 4.520 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.336 -4.236 6.483 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.720 -3.432 5.146 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.833 -4.778 6.264 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.400 -4.525 3.672 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.941 -5.474 3.880 1.00 0.00 H new ATOM 407 N LEU A 24 -3.494 -1.711 7.497 1.00 0.00 N ATOM 408 CA LEU A 24 -2.981 -1.038 8.689 1.00 0.00 C ATOM 409 C LEU A 24 -4.100 -0.580 9.627 1.00 0.00 C ATOM 410 O LEU A 24 -3.950 -0.635 10.848 1.00 0.00 O ATOM 411 CB LEU A 24 -2.121 0.165 8.291 1.00 0.00 C ATOM 412 CG LEU A 24 -0.849 -0.170 7.505 1.00 0.00 C ATOM 413 CD1 LEU A 24 -0.122 1.104 7.104 1.00 0.00 C ATOM 414 CD2 LEU A 24 0.066 -1.070 8.324 1.00 0.00 C ATOM 0 H LEU A 24 -3.353 -1.195 6.628 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.374 -1.766 9.228 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -2.729 0.844 7.693 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.838 0.703 9.195 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.135 -0.705 6.600 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.779 0.849 6.547 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.774 1.714 6.479 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.151 1.664 7.998 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.964 -1.297 7.749 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.345 -0.562 9.247 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.455 -1.997 8.564 1.00 0.00 H new ATOM 426 N GLU A 25 -5.219 -0.132 9.063 1.00 0.00 N ATOM 427 CA GLU A 25 -6.336 0.351 9.877 1.00 0.00 C ATOM 428 C GLU A 25 -7.186 -0.798 10.417 1.00 0.00 C ATOM 429 O GLU A 25 -7.585 -0.785 11.580 1.00 0.00 O ATOM 430 CB GLU A 25 -7.212 1.324 9.075 1.00 0.00 C ATOM 431 CG GLU A 25 -8.161 0.648 8.096 1.00 0.00 C ATOM 432 CD GLU A 25 -8.952 1.640 7.266 1.00 0.00 C ATOM 433 OE1 GLU A 25 -8.414 2.127 6.248 1.00 0.00 O ATOM 434 OE2 GLU A 25 -10.110 1.930 7.631 1.00 0.00 O ATOM 0 H GLU A 25 -5.378 -0.092 8.056 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.908 0.878 10.730 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.795 1.928 9.770 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.566 2.007 8.524 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.590 -0.001 7.432 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.852 0.010 8.648 1.00 0.00 H new ATOM 441 N LYS A 26 -7.455 -1.789 9.573 1.00 0.00 N ATOM 442 CA LYS A 26 -8.274 -2.932 9.969 1.00 0.00 C ATOM 443 C LYS A 26 -7.684 -3.667 11.168 1.00 0.00 C ATOM 444 O LYS A 26 -8.420 -4.234 11.977 1.00 0.00 O ATOM 445 CB LYS A 26 -8.439 -3.901 8.797 1.00 0.00 C ATOM 446 CG LYS A 26 -9.424 -3.422 7.742 1.00 0.00 C ATOM 447 CD LYS A 26 -10.844 -3.371 8.284 1.00 0.00 C ATOM 448 CE LYS A 26 -11.821 -2.868 7.235 1.00 0.00 C ATOM 449 NZ LYS A 26 -13.198 -2.721 7.782 1.00 0.00 N ATOM 0 H LYS A 26 -7.119 -1.825 8.611 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.250 -2.545 10.261 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.468 -4.060 8.329 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -8.770 -4.866 9.179 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -9.131 -2.432 7.393 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.387 -4.088 6.880 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -11.144 -4.365 8.616 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.878 -2.720 9.157 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.478 -1.907 6.851 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -11.837 -3.560 6.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -13.833 -2.376 7.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -13.536 -3.643 8.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -13.188 -2.041 8.569 1.00 0.00 H new ATOM 463 N GLU A 27 -6.361 -3.658 11.283 1.00 0.00 N ATOM 464 CA GLU A 27 -5.695 -4.343 12.386 1.00 0.00 C ATOM 465 C GLU A 27 -5.561 -3.441 13.609 1.00 0.00 C ATOM 466 O GLU A 27 -5.634 -3.909 14.744 1.00 0.00 O ATOM 467 CB GLU A 27 -4.317 -4.840 11.946 1.00 0.00 C ATOM 468 CG GLU A 27 -3.342 -3.723 11.612 1.00 0.00 C ATOM 469 CD GLU A 27 -2.001 -4.244 11.135 1.00 0.00 C ATOM 470 OE1 GLU A 27 -1.182 -4.646 11.989 1.00 0.00 O ATOM 471 OE2 GLU A 27 -1.768 -4.249 9.908 1.00 0.00 O ATOM 0 H GLU A 27 -5.732 -3.188 10.632 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.312 -5.196 12.667 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.892 -5.456 12.739 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -4.434 -5.481 11.072 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.775 -3.086 10.841 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -3.193 -3.100 12.494 1.00 0.00 H new ATOM 478 N PHE A 28 -5.365 -2.151 13.372 1.00 0.00 N ATOM 479 CA PHE A 28 -5.214 -1.188 14.457 1.00 0.00 C ATOM 480 C PHE A 28 -6.410 -1.229 15.407 1.00 0.00 C ATOM 481 O PHE A 28 -6.301 -0.834 16.569 1.00 0.00 O ATOM 482 CB PHE A 28 -5.045 0.224 13.890 1.00 0.00 C ATOM 483 CG PHE A 28 -4.688 1.253 14.925 1.00 0.00 C ATOM 484 CD1 PHE A 28 -3.372 1.425 15.323 1.00 0.00 C ATOM 485 CD2 PHE A 28 -5.666 2.050 15.498 1.00 0.00 C ATOM 486 CE1 PHE A 28 -3.037 2.371 16.273 1.00 0.00 C ATOM 487 CE2 PHE A 28 -5.339 2.998 16.449 1.00 0.00 C ATOM 488 CZ PHE A 28 -4.022 3.160 16.836 1.00 0.00 C ATOM 0 H PHE A 28 -5.307 -1.746 12.438 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.322 -1.458 15.023 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -4.269 0.208 13.124 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -5.971 0.522 13.399 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.598 0.812 14.885 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -6.696 1.929 15.198 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.007 2.493 16.575 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -6.111 3.611 16.889 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.763 3.902 17.577 1.00 0.00 H new ATOM 498 N LEU A 29 -7.546 -1.708 14.911 1.00 0.00 N ATOM 499 CA LEU A 29 -8.761 -1.776 15.717 1.00 0.00 C ATOM 500 C LEU A 29 -8.700 -2.882 16.761 1.00 0.00 C ATOM 501 O LEU A 29 -8.736 -2.623 17.964 1.00 0.00 O ATOM 502 CB LEU A 29 -9.981 -2.001 14.819 1.00 0.00 C ATOM 503 CG LEU A 29 -9.907 -1.358 13.431 1.00 0.00 C ATOM 504 CD1 LEU A 29 -11.203 -1.590 12.669 1.00 0.00 C ATOM 505 CD2 LEU A 29 -9.611 0.131 13.542 1.00 0.00 C ATOM 0 H LEU A 29 -7.651 -2.054 13.957 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.848 -0.823 16.239 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -10.126 -3.074 14.696 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -10.863 -1.617 15.331 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.092 -1.826 12.879 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -11.134 -1.127 11.685 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -11.371 -2.661 12.555 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -12.033 -1.149 13.220 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.563 0.568 12.544 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -10.402 0.618 14.113 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -8.656 0.275 14.048 1.00 0.00 H new ATOM 517 N PHE A 30 -8.606 -4.110 16.286 1.00 0.00 N ATOM 518 CA PHE A 30 -8.568 -5.276 17.166 1.00 0.00 C ATOM 519 C PHE A 30 -7.175 -5.881 17.253 1.00 0.00 C ATOM 520 O PHE A 30 -6.661 -6.136 18.341 1.00 0.00 O ATOM 521 CB PHE A 30 -9.552 -6.333 16.667 1.00 0.00 C ATOM 522 CG PHE A 30 -9.938 -7.339 17.715 1.00 0.00 C ATOM 523 CD1 PHE A 30 -10.964 -7.071 18.608 1.00 0.00 C ATOM 524 CD2 PHE A 30 -9.274 -8.551 17.808 1.00 0.00 C ATOM 525 CE1 PHE A 30 -11.322 -7.994 19.572 1.00 0.00 C ATOM 526 CE2 PHE A 30 -9.627 -9.479 18.771 1.00 0.00 C ATOM 527 CZ PHE A 30 -10.652 -9.199 19.654 1.00 0.00 C ATOM 0 H PHE A 30 -8.554 -4.332 15.292 1.00 0.00 H new ATOM 0 HA PHE A 30 -8.850 -4.942 18.165 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -10.452 -5.837 16.303 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -9.111 -6.856 15.818 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -11.490 -6.129 18.550 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -8.471 -8.774 17.121 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -12.125 -7.773 20.260 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -9.102 -10.421 18.833 1.00 0.00 H new ATOM 0 HZ PHE A 30 -10.929 -9.921 20.407 1.00 0.00 H new ATOM 537 N ASN A 31 -6.584 -6.117 16.094 1.00 0.00 N ATOM 538 CA ASN A 31 -5.255 -6.717 16.008 1.00 0.00 C ATOM 539 C ASN A 31 -4.156 -5.721 16.368 1.00 0.00 C ATOM 540 O ASN A 31 -3.321 -5.375 15.531 1.00 0.00 O ATOM 541 CB ASN A 31 -5.016 -7.266 14.600 1.00 0.00 C ATOM 542 CG ASN A 31 -6.017 -8.336 14.217 1.00 0.00 C ATOM 543 OD1 ASN A 31 -6.527 -9.061 15.070 1.00 0.00 O ATOM 544 ND2 ASN A 31 -6.306 -8.440 12.924 1.00 0.00 N ATOM 0 H ASN A 31 -7.004 -5.902 15.190 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.216 -7.532 16.731 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -5.070 -6.449 13.881 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -4.008 -7.677 14.540 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -6.974 -9.142 12.606 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -5.860 -7.818 12.250 1.00 0.00 H new ATOM 551 N MET A 32 -4.160 -5.263 17.614 1.00 0.00 N ATOM 552 CA MET A 32 -3.154 -4.327 18.085 1.00 0.00 C ATOM 553 C MET A 32 -1.802 -5.021 18.206 1.00 0.00 C ATOM 554 O MET A 32 -0.753 -4.375 18.207 1.00 0.00 O ATOM 555 CB MET A 32 -3.573 -3.752 19.436 1.00 0.00 C ATOM 556 CG MET A 32 -4.798 -2.855 19.361 1.00 0.00 C ATOM 557 SD MET A 32 -5.122 -1.990 20.909 1.00 0.00 S ATOM 558 CE MET A 32 -6.557 -1.015 20.464 1.00 0.00 C ATOM 0 H MET A 32 -4.852 -5.527 18.316 1.00 0.00 H new ATOM 0 HA MET A 32 -3.064 -3.514 17.365 1.00 0.00 H new ATOM 0 HB2 MET A 32 -3.775 -4.573 20.124 1.00 0.00 H new ATOM 0 HB3 MET A 32 -2.742 -3.184 19.853 1.00 0.00 H new ATOM 0 HG2 MET A 32 -4.660 -2.125 18.563 1.00 0.00 H new ATOM 0 HG3 MET A 32 -5.668 -3.456 19.096 1.00 0.00 H new ATOM 0 HE1 MET A 32 -6.876 -0.424 21.323 1.00 0.00 H new ATOM 0 HE2 MET A 32 -6.303 -0.349 19.639 1.00 0.00 H new ATOM 0 HE3 MET A 32 -7.367 -1.678 20.159 1.00 0.00 H new ATOM 568 N TYR A 33 -1.843 -6.345 18.308 1.00 0.00 N ATOM 569 CA TYR A 33 -0.635 -7.155 18.423 1.00 0.00 C ATOM 570 C TYR A 33 -0.848 -8.515 17.765 1.00 0.00 C ATOM 571 O TYR A 33 -1.785 -9.237 18.104 1.00 0.00 O ATOM 572 CB TYR A 33 -0.255 -7.337 19.896 1.00 0.00 C ATOM 573 CG TYR A 33 1.007 -8.146 20.104 1.00 0.00 C ATOM 574 CD1 TYR A 33 2.252 -7.620 19.782 1.00 0.00 C ATOM 575 CD2 TYR A 33 0.951 -9.435 20.619 1.00 0.00 C ATOM 576 CE1 TYR A 33 3.406 -8.357 19.969 1.00 0.00 C ATOM 577 CE2 TYR A 33 2.102 -10.177 20.809 1.00 0.00 C ATOM 578 CZ TYR A 33 3.326 -9.634 20.482 1.00 0.00 C ATOM 579 OH TYR A 33 4.473 -10.371 20.671 1.00 0.00 O ATOM 0 H TYR A 33 -2.709 -6.885 18.313 1.00 0.00 H new ATOM 0 HA TYR A 33 0.179 -6.640 17.912 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.126 -6.356 20.353 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.079 -7.825 20.417 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.319 -6.620 19.379 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.006 -9.864 20.875 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.367 -7.934 19.714 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.042 -11.177 21.212 1.00 0.00 H new ATOM 0 HH TYR A 33 4.241 -11.248 21.041 1.00 0.00 H new ATOM 589 N LEU A 34 0.024 -8.860 16.821 1.00 0.00 N ATOM 590 CA LEU A 34 -0.087 -10.130 16.113 1.00 0.00 C ATOM 591 C LEU A 34 1.214 -10.919 16.165 1.00 0.00 C ATOM 592 O LEU A 34 2.201 -10.479 16.755 1.00 0.00 O ATOM 593 CB LEU A 34 -0.492 -9.892 14.658 1.00 0.00 C ATOM 594 CG LEU A 34 -1.885 -9.290 14.464 1.00 0.00 C ATOM 595 CD1 LEU A 34 -2.123 -8.968 12.998 1.00 0.00 C ATOM 596 CD2 LEU A 34 -2.956 -10.239 14.982 1.00 0.00 C ATOM 0 H LEU A 34 0.811 -8.280 16.530 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.857 -10.718 16.613 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.241 -9.230 14.196 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -0.445 -10.841 14.124 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.943 -8.364 15.036 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.118 -8.541 12.876 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.376 -8.251 12.657 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -2.046 -9.881 12.408 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.940 -9.793 14.835 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.900 -11.182 14.438 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.796 -10.423 16.044 1.00 0.00 H new ATOM 608 N THR A 35 1.202 -12.091 15.536 1.00 0.00 N ATOM 609 CA THR A 35 2.375 -12.958 15.506 1.00 0.00 C ATOM 610 C THR A 35 3.103 -12.852 14.170 1.00 0.00 C ATOM 611 O THR A 35 2.663 -12.137 13.270 1.00 0.00 O ATOM 612 CB THR A 35 1.991 -14.430 15.759 1.00 0.00 C ATOM 613 OG1 THR A 35 3.167 -15.246 15.808 1.00 0.00 O ATOM 614 CG2 THR A 35 1.058 -14.947 14.672 1.00 0.00 C ATOM 0 H THR A 35 0.392 -12.462 15.040 1.00 0.00 H new ATOM 0 HA THR A 35 3.039 -12.623 16.303 1.00 0.00 H new ATOM 0 HB THR A 35 1.472 -14.481 16.716 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.912 -16.178 15.971 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.803 -15.987 14.875 1.00 0.00 H new ATOM 0 HG22 THR A 35 0.148 -14.347 14.658 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.554 -14.878 13.704 1.00 0.00 H new ATOM 622 N ARG A 36 4.220 -13.564 14.050 1.00 0.00 N ATOM 623 CA ARG A 36 5.012 -13.552 12.826 1.00 0.00 C ATOM 624 C ARG A 36 4.182 -14.022 11.634 1.00 0.00 C ATOM 625 O ARG A 36 4.346 -13.529 10.518 1.00 0.00 O ATOM 626 CB ARG A 36 6.249 -14.442 12.977 1.00 0.00 C ATOM 627 CG ARG A 36 7.327 -13.858 13.880 1.00 0.00 C ATOM 628 CD ARG A 36 6.901 -13.853 15.340 1.00 0.00 C ATOM 629 NE ARG A 36 6.546 -15.188 15.813 1.00 0.00 N ATOM 630 CZ ARG A 36 6.334 -15.483 17.092 1.00 0.00 C ATOM 631 NH1 ARG A 36 6.447 -14.541 18.018 1.00 0.00 N ATOM 632 NH2 ARG A 36 6.007 -16.719 17.445 1.00 0.00 N ATOM 0 H ARG A 36 4.597 -14.158 14.788 1.00 0.00 H new ATOM 0 HA ARG A 36 5.331 -12.525 12.646 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.941 -15.409 13.375 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.675 -14.624 11.991 1.00 0.00 H new ATOM 0 HG2 ARG A 36 8.244 -14.436 13.771 1.00 0.00 H new ATOM 0 HG3 ARG A 36 7.553 -12.840 13.564 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.711 -13.455 15.952 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.049 -13.186 15.466 1.00 0.00 H new ATOM 0 HE ARG A 36 6.456 -15.935 15.125 1.00 0.00 H new ATOM 0 HH11 ARG A 36 6.697 -13.589 17.749 1.00 0.00 H new ATOM 0 HH12 ARG A 36 6.284 -14.768 18.999 1.00 0.00 H new ATOM 0 HH21 ARG A 36 5.918 -17.446 16.735 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.845 -16.943 18.427 1.00 0.00 H new ATOM 646 N ASP A 37 3.291 -14.978 11.879 1.00 0.00 N ATOM 647 CA ASP A 37 2.438 -15.518 10.826 1.00 0.00 C ATOM 648 C ASP A 37 1.554 -14.429 10.227 1.00 0.00 C ATOM 649 O ASP A 37 1.531 -14.233 9.012 1.00 0.00 O ATOM 650 CB ASP A 37 1.570 -16.652 11.374 1.00 0.00 C ATOM 651 CG ASP A 37 2.397 -17.765 11.989 1.00 0.00 C ATOM 652 OD1 ASP A 37 2.862 -18.645 11.233 1.00 0.00 O ATOM 653 OD2 ASP A 37 2.582 -17.755 13.223 1.00 0.00 O ATOM 0 H ASP A 37 3.141 -15.395 12.798 1.00 0.00 H new ATOM 0 HA ASP A 37 3.082 -15.911 10.039 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.887 -16.253 12.124 1.00 0.00 H new ATOM 0 HB3 ASP A 37 0.958 -17.059 10.569 1.00 0.00 H new ATOM 658 N ARG A 38 0.827 -13.726 11.089 1.00 0.00 N ATOM 659 CA ARG A 38 -0.059 -12.654 10.649 1.00 0.00 C ATOM 660 C ARG A 38 0.730 -11.527 9.988 1.00 0.00 C ATOM 661 O ARG A 38 0.344 -11.024 8.934 1.00 0.00 O ATOM 662 CB ARG A 38 -0.855 -12.108 11.834 1.00 0.00 C ATOM 663 CG ARG A 38 -2.304 -12.568 11.861 1.00 0.00 C ATOM 664 CD ARG A 38 -3.102 -11.961 10.719 1.00 0.00 C ATOM 665 NE ARG A 38 -4.479 -12.448 10.695 1.00 0.00 N ATOM 666 CZ ARG A 38 -5.419 -11.964 9.890 1.00 0.00 C ATOM 667 NH1 ARG A 38 -5.132 -10.986 9.041 1.00 0.00 N ATOM 668 NH2 ARG A 38 -6.648 -12.459 9.934 1.00 0.00 N ATOM 0 H ARG A 38 0.834 -13.879 12.097 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.749 -13.066 9.913 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.368 -12.415 12.760 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.829 -11.019 11.807 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.343 -13.655 11.796 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.758 -12.289 12.812 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -3.103 -10.875 10.814 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.617 -12.197 9.772 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.733 -13.203 11.332 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.187 -10.603 9.005 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -5.856 -10.617 8.425 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.872 -13.211 10.586 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.370 -12.088 9.316 1.00 0.00 H new ATOM 682 N ARG A 39 1.836 -11.136 10.613 1.00 0.00 N ATOM 683 CA ARG A 39 2.678 -10.069 10.080 1.00 0.00 C ATOM 684 C ARG A 39 3.156 -10.405 8.672 1.00 0.00 C ATOM 685 O ARG A 39 3.451 -9.513 7.877 1.00 0.00 O ATOM 686 CB ARG A 39 3.880 -9.830 10.998 1.00 0.00 C ATOM 687 CG ARG A 39 3.503 -9.273 12.361 1.00 0.00 C ATOM 688 CD ARG A 39 4.711 -9.179 13.281 1.00 0.00 C ATOM 689 NE ARG A 39 4.340 -8.757 14.629 1.00 0.00 N ATOM 690 CZ ARG A 39 5.037 -9.069 15.718 1.00 0.00 C ATOM 691 NH1 ARG A 39 6.143 -9.795 15.617 1.00 0.00 N ATOM 692 NH2 ARG A 39 4.629 -8.653 16.909 1.00 0.00 N ATOM 0 H ARG A 39 2.170 -11.541 11.488 1.00 0.00 H new ATOM 0 HA ARG A 39 2.081 -9.159 10.033 1.00 0.00 H new ATOM 0 HB2 ARG A 39 4.415 -10.770 11.134 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.568 -9.139 10.510 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.059 -8.285 12.241 1.00 0.00 H new ATOM 0 HG3 ARG A 39 2.745 -9.910 12.818 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.207 -10.148 13.328 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.430 -8.473 12.865 1.00 0.00 H new ATOM 0 HE ARG A 39 3.499 -8.191 14.742 1.00 0.00 H new ATOM 0 HH11 ARG A 39 6.461 -10.115 14.702 1.00 0.00 H new ATOM 0 HH12 ARG A 39 6.675 -10.033 16.454 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.780 -8.093 16.990 1.00 0.00 H new ATOM 0 HH22 ARG A 39 5.164 -8.893 17.744 1.00 0.00 H new ATOM 706 N TYR A 40 3.223 -11.698 8.368 1.00 0.00 N ATOM 707 CA TYR A 40 3.671 -12.156 7.057 1.00 0.00 C ATOM 708 C TYR A 40 2.589 -11.966 5.997 1.00 0.00 C ATOM 709 O TYR A 40 2.803 -11.279 4.999 1.00 0.00 O ATOM 710 CB TYR A 40 4.074 -13.631 7.123 1.00 0.00 C ATOM 711 CG TYR A 40 4.544 -14.193 5.799 1.00 0.00 C ATOM 712 CD1 TYR A 40 5.773 -13.827 5.264 1.00 0.00 C ATOM 713 CD2 TYR A 40 3.758 -15.088 5.085 1.00 0.00 C ATOM 714 CE1 TYR A 40 6.204 -14.338 4.054 1.00 0.00 C ATOM 715 CE2 TYR A 40 4.184 -15.605 3.875 1.00 0.00 C ATOM 716 CZ TYR A 40 5.407 -15.225 3.364 1.00 0.00 C ATOM 717 OH TYR A 40 5.833 -15.736 2.160 1.00 0.00 O ATOM 0 H TYR A 40 2.972 -12.448 9.013 1.00 0.00 H new ATOM 0 HA TYR A 40 4.534 -11.553 6.773 1.00 0.00 H new ATOM 0 HB2 TYR A 40 4.868 -13.749 7.860 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.224 -14.215 7.474 1.00 0.00 H new ATOM 0 HD1 TYR A 40 6.401 -13.132 5.802 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.798 -15.385 5.481 1.00 0.00 H new ATOM 0 HE1 TYR A 40 7.162 -14.043 3.651 1.00 0.00 H new ATOM 0 HE2 TYR A 40 3.562 -16.302 3.333 1.00 0.00 H new ATOM 0 HH TYR A 40 5.154 -16.347 1.805 1.00 0.00 H new ATOM 727 N GLU A 41 1.430 -12.581 6.219 1.00 0.00 N ATOM 728 CA GLU A 41 0.319 -12.489 5.277 1.00 0.00 C ATOM 729 C GLU A 41 -0.043 -11.035 4.986 1.00 0.00 C ATOM 730 O GLU A 41 -0.315 -10.672 3.843 1.00 0.00 O ATOM 731 CB GLU A 41 -0.901 -13.243 5.812 1.00 0.00 C ATOM 732 CG GLU A 41 -1.424 -12.714 7.137 1.00 0.00 C ATOM 733 CD GLU A 41 -2.660 -13.454 7.612 1.00 0.00 C ATOM 734 OE1 GLU A 41 -2.507 -14.517 8.249 1.00 0.00 O ATOM 735 OE2 GLU A 41 -3.780 -12.972 7.345 1.00 0.00 O ATOM 0 H GLU A 41 1.236 -13.149 7.044 1.00 0.00 H new ATOM 0 HA GLU A 41 0.636 -12.951 4.342 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -1.700 -13.192 5.072 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.642 -14.295 5.930 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.642 -12.798 7.892 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.656 -11.654 7.035 1.00 0.00 H new ATOM 742 N VAL A 42 -0.039 -10.207 6.025 1.00 0.00 N ATOM 743 CA VAL A 42 -0.364 -8.793 5.871 1.00 0.00 C ATOM 744 C VAL A 42 0.761 -8.052 5.153 1.00 0.00 C ATOM 745 O VAL A 42 0.536 -7.019 4.525 1.00 0.00 O ATOM 746 CB VAL A 42 -0.632 -8.120 7.232 1.00 0.00 C ATOM 747 CG1 VAL A 42 -1.699 -8.883 7.999 1.00 0.00 C ATOM 748 CG2 VAL A 42 0.649 -8.016 8.048 1.00 0.00 C ATOM 0 H VAL A 42 0.185 -10.489 6.979 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.273 -8.738 5.272 1.00 0.00 H new ATOM 0 HB VAL A 42 -0.996 -7.109 7.048 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.877 -8.395 8.958 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.623 -8.896 7.421 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.363 -9.906 8.169 1.00 0.00 H new ATOM 0 HG21 VAL A 42 0.434 -7.538 9.004 1.00 0.00 H new ATOM 0 HG22 VAL A 42 1.050 -9.014 8.224 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.381 -7.422 7.502 1.00 0.00 H new ATOM 758 N ALA A 43 1.973 -8.592 5.251 1.00 0.00 N ATOM 759 CA ALA A 43 3.133 -7.987 4.608 1.00 0.00 C ATOM 760 C ALA A 43 3.203 -8.388 3.140 1.00 0.00 C ATOM 761 O ALA A 43 3.775 -7.676 2.315 1.00 0.00 O ATOM 762 CB ALA A 43 4.409 -8.393 5.328 1.00 0.00 C ATOM 0 H ALA A 43 2.176 -9.447 5.769 1.00 0.00 H new ATOM 0 HA ALA A 43 3.030 -6.903 4.664 1.00 0.00 H new ATOM 0 HB1 ALA A 43 5.266 -7.933 4.836 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.364 -8.059 6.365 1.00 0.00 H new ATOM 0 HB3 ALA A 43 4.513 -9.478 5.300 1.00 0.00 H new ATOM 768 N ARG A 44 2.615 -9.536 2.826 1.00 0.00 N ATOM 769 CA ARG A 44 2.599 -10.043 1.464 1.00 0.00 C ATOM 770 C ARG A 44 1.616 -9.255 0.608 1.00 0.00 C ATOM 771 O ARG A 44 1.809 -9.104 -0.598 1.00 0.00 O ATOM 772 CB ARG A 44 2.228 -11.525 1.468 1.00 0.00 C ATOM 773 CG ARG A 44 3.326 -12.428 2.008 1.00 0.00 C ATOM 774 CD ARG A 44 4.525 -12.466 1.074 1.00 0.00 C ATOM 775 NE ARG A 44 4.168 -12.962 -0.251 1.00 0.00 N ATOM 776 CZ ARG A 44 4.930 -12.807 -1.329 1.00 0.00 C ATOM 777 NH1 ARG A 44 6.091 -12.171 -1.240 1.00 0.00 N ATOM 778 NH2 ARG A 44 4.529 -13.286 -2.498 1.00 0.00 N ATOM 0 H ARG A 44 2.141 -10.135 3.502 1.00 0.00 H new ATOM 0 HA ARG A 44 3.594 -9.925 1.035 1.00 0.00 H new ATOM 0 HB2 ARG A 44 1.328 -11.664 2.067 1.00 0.00 H new ATOM 0 HB3 ARG A 44 1.984 -11.832 0.451 1.00 0.00 H new ATOM 0 HG2 ARG A 44 3.639 -12.074 2.990 1.00 0.00 H new ATOM 0 HG3 ARG A 44 2.936 -13.437 2.142 1.00 0.00 H new ATOM 0 HD2 ARG A 44 4.948 -11.465 0.985 1.00 0.00 H new ATOM 0 HD3 ARG A 44 5.299 -13.102 1.503 1.00 0.00 H new ATOM 0 HE ARG A 44 3.282 -13.456 -0.356 1.00 0.00 H new ATOM 0 HH11 ARG A 44 6.401 -11.799 -0.342 1.00 0.00 H new ATOM 0 HH12 ARG A 44 6.673 -12.054 -2.069 1.00 0.00 H new ATOM 0 HH21 ARG A 44 3.636 -13.773 -2.570 1.00 0.00 H new ATOM 0 HH22 ARG A 44 5.114 -13.167 -3.325 1.00 0.00 H new ATOM 792 N VAL A 45 0.555 -8.761 1.240 1.00 0.00 N ATOM 793 CA VAL A 45 -0.455 -7.980 0.539 1.00 0.00 C ATOM 794 C VAL A 45 -0.086 -6.499 0.527 1.00 0.00 C ATOM 795 O VAL A 45 -0.471 -5.759 -0.380 1.00 0.00 O ATOM 796 CB VAL A 45 -1.847 -8.158 1.179 1.00 0.00 C ATOM 797 CG1 VAL A 45 -2.161 -9.635 1.350 1.00 0.00 C ATOM 798 CG2 VAL A 45 -1.934 -7.433 2.515 1.00 0.00 C ATOM 0 H VAL A 45 0.374 -8.889 2.236 1.00 0.00 H new ATOM 0 HA VAL A 45 -0.493 -8.348 -0.486 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.588 -7.717 0.512 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -3.146 -9.748 1.803 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -2.151 -10.124 0.376 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -1.411 -10.094 1.994 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -2.926 -7.576 2.943 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -1.184 -7.834 3.196 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -1.754 -6.369 2.364 1.00 0.00 H new ATOM 808 N LEU A 46 0.665 -6.078 1.541 1.00 0.00 N ATOM 809 CA LEU A 46 1.093 -4.689 1.656 1.00 0.00 C ATOM 810 C LEU A 46 2.462 -4.488 1.012 1.00 0.00 C ATOM 811 O LEU A 46 2.960 -3.365 0.926 1.00 0.00 O ATOM 812 CB LEU A 46 1.141 -4.268 3.130 1.00 0.00 C ATOM 813 CG LEU A 46 -0.213 -4.178 3.833 1.00 0.00 C ATOM 814 CD1 LEU A 46 -0.026 -3.699 5.264 1.00 0.00 C ATOM 815 CD2 LEU A 46 -1.145 -3.249 3.071 1.00 0.00 C ATOM 0 H LEU A 46 0.990 -6.682 2.296 1.00 0.00 H new ATOM 0 HA LEU A 46 0.369 -4.066 1.131 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.766 -4.978 3.672 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.631 -3.296 3.197 1.00 0.00 H new ATOM 0 HG LEU A 46 -0.666 -5.169 3.856 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.996 -3.638 5.757 1.00 0.00 H new ATOM 0 HD12 LEU A 46 0.611 -4.401 5.802 1.00 0.00 H new ATOM 0 HD13 LEU A 46 0.441 -2.714 5.260 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -2.105 -3.196 3.584 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -0.705 -2.253 3.020 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.294 -3.631 2.061 1.00 0.00 H new ATOM 827 N ASN A 47 3.061 -5.587 0.560 1.00 0.00 N ATOM 828 CA ASN A 47 4.371 -5.546 -0.083 1.00 0.00 C ATOM 829 C ASN A 47 5.414 -4.953 0.859 1.00 0.00 C ATOM 830 O ASN A 47 6.370 -4.308 0.424 1.00 0.00 O ATOM 831 CB ASN A 47 4.302 -4.736 -1.380 1.00 0.00 C ATOM 832 CG ASN A 47 5.558 -4.872 -2.218 1.00 0.00 C ATOM 833 OD1 ASN A 47 6.232 -5.902 -2.185 1.00 0.00 O ATOM 834 ND2 ASN A 47 5.881 -3.830 -2.975 1.00 0.00 N ATOM 0 H ASN A 47 2.657 -6.521 0.628 1.00 0.00 H new ATOM 0 HA ASN A 47 4.668 -6.567 -0.325 1.00 0.00 H new ATOM 0 HB2 ASN A 47 3.442 -5.064 -1.964 1.00 0.00 H new ATOM 0 HB3 ASN A 47 4.142 -3.685 -1.140 1.00 0.00 H new ATOM 0 HD21 ASN A 47 6.716 -3.864 -3.560 1.00 0.00 H new ATOM 0 HD22 ASN A 47 5.294 -2.996 -2.972 1.00 0.00 H new ATOM 841 N LEU A 48 5.227 -5.187 2.152 1.00 0.00 N ATOM 842 CA LEU A 48 6.147 -4.684 3.164 1.00 0.00 C ATOM 843 C LEU A 48 6.878 -5.833 3.848 1.00 0.00 C ATOM 844 O LEU A 48 6.655 -7.001 3.527 1.00 0.00 O ATOM 845 CB LEU A 48 5.392 -3.855 4.207 1.00 0.00 C ATOM 846 CG LEU A 48 4.453 -2.785 3.641 1.00 0.00 C ATOM 847 CD1 LEU A 48 3.855 -1.954 4.765 1.00 0.00 C ATOM 848 CD2 LEU A 48 5.185 -1.894 2.648 1.00 0.00 C ATOM 0 H LEU A 48 4.444 -5.724 2.525 1.00 0.00 H new ATOM 0 HA LEU A 48 6.881 -4.049 2.668 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.809 -4.532 4.832 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.120 -3.369 4.856 1.00 0.00 H new ATOM 0 HG LEU A 48 3.642 -3.287 3.113 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.191 -1.199 4.345 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.290 -2.602 5.436 1.00 0.00 H new ATOM 0 HD13 LEU A 48 4.655 -1.465 5.321 1.00 0.00 H new ATOM 0 HD21 LEU A 48 4.499 -1.142 2.259 1.00 0.00 H new ATOM 0 HD22 LEU A 48 6.019 -1.401 3.148 1.00 0.00 H new ATOM 0 HD23 LEU A 48 5.563 -2.500 1.825 1.00 0.00 H new ATOM 860 N THR A 49 7.756 -5.497 4.785 1.00 0.00 N ATOM 861 CA THR A 49 8.516 -6.504 5.514 1.00 0.00 C ATOM 862 C THR A 49 7.835 -6.849 6.835 1.00 0.00 C ATOM 863 O THR A 49 7.239 -5.984 7.479 1.00 0.00 O ATOM 864 CB THR A 49 9.953 -6.030 5.796 1.00 0.00 C ATOM 865 OG1 THR A 49 10.552 -5.538 4.592 1.00 0.00 O ATOM 866 CG2 THR A 49 10.799 -7.165 6.355 1.00 0.00 C ATOM 0 H THR A 49 7.959 -4.535 5.058 1.00 0.00 H new ATOM 0 HA THR A 49 8.555 -7.392 4.883 1.00 0.00 H new ATOM 0 HB THR A 49 9.907 -5.230 6.535 1.00 0.00 H new ATOM 0 HG1 THR A 49 11.465 -5.237 4.780 1.00 0.00 H new ATOM 0 HG21 THR A 49 11.810 -6.805 6.546 1.00 0.00 H new ATOM 0 HG22 THR A 49 10.359 -7.522 7.286 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.835 -7.981 5.634 1.00 0.00 H new ATOM 874 N GLU A 50 7.928 -8.114 7.232 1.00 0.00 N ATOM 875 CA GLU A 50 7.318 -8.578 8.475 1.00 0.00 C ATOM 876 C GLU A 50 7.753 -7.714 9.654 1.00 0.00 C ATOM 877 O GLU A 50 6.945 -7.376 10.519 1.00 0.00 O ATOM 878 CB GLU A 50 7.692 -10.039 8.738 1.00 0.00 C ATOM 879 CG GLU A 50 7.181 -11.000 7.676 1.00 0.00 C ATOM 880 CD GLU A 50 7.578 -12.437 7.953 1.00 0.00 C ATOM 881 OE1 GLU A 50 6.897 -13.096 8.767 1.00 0.00 O ATOM 882 OE2 GLU A 50 8.571 -12.904 7.356 1.00 0.00 O ATOM 0 H GLU A 50 8.421 -8.838 6.710 1.00 0.00 H new ATOM 0 HA GLU A 50 6.236 -8.498 8.368 1.00 0.00 H new ATOM 0 HB2 GLU A 50 8.777 -10.122 8.799 1.00 0.00 H new ATOM 0 HB3 GLU A 50 7.294 -10.338 9.708 1.00 0.00 H new ATOM 0 HG2 GLU A 50 6.095 -10.931 7.621 1.00 0.00 H new ATOM 0 HG3 GLU A 50 7.569 -10.700 6.703 1.00 0.00 H new ATOM 889 N ARG A 51 9.033 -7.359 9.679 1.00 0.00 N ATOM 890 CA ARG A 51 9.578 -6.535 10.752 1.00 0.00 C ATOM 891 C ARG A 51 9.182 -5.072 10.577 1.00 0.00 C ATOM 892 O ARG A 51 8.978 -4.355 11.554 1.00 0.00 O ATOM 893 CB ARG A 51 11.104 -6.655 10.797 1.00 0.00 C ATOM 894 CG ARG A 51 11.606 -8.014 11.266 1.00 0.00 C ATOM 895 CD ARG A 51 11.440 -9.076 10.190 1.00 0.00 C ATOM 896 NE ARG A 51 11.955 -10.374 10.618 1.00 0.00 N ATOM 897 CZ ARG A 51 12.014 -11.442 9.828 1.00 0.00 C ATOM 898 NH1 ARG A 51 11.602 -11.361 8.570 1.00 0.00 N ATOM 899 NH2 ARG A 51 12.487 -12.589 10.295 1.00 0.00 N ATOM 0 H ARG A 51 9.713 -7.629 8.968 1.00 0.00 H new ATOM 0 HA ARG A 51 9.162 -6.896 11.692 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.503 -6.455 9.803 1.00 0.00 H new ATOM 0 HB3 ARG A 51 11.499 -5.885 11.460 1.00 0.00 H new ATOM 0 HG2 ARG A 51 12.657 -7.938 11.543 1.00 0.00 H new ATOM 0 HG3 ARG A 51 11.061 -8.314 12.161 1.00 0.00 H new ATOM 0 HD2 ARG A 51 10.385 -9.171 9.934 1.00 0.00 H new ATOM 0 HD3 ARG A 51 11.960 -8.760 9.286 1.00 0.00 H new ATOM 0 HE ARG A 51 12.288 -10.467 11.578 1.00 0.00 H new ATOM 0 HH11 ARG A 51 11.240 -10.479 8.208 1.00 0.00 H new ATOM 0 HH12 ARG A 51 11.648 -12.181 7.965 1.00 0.00 H new ATOM 0 HH21 ARG A 51 12.806 -12.653 11.262 1.00 0.00 H new ATOM 0 HH22 ARG A 51 12.532 -13.407 9.688 1.00 0.00 H new ATOM 913 N GLN A 52 9.069 -4.637 9.327 1.00 0.00 N ATOM 914 CA GLN A 52 8.706 -3.254 9.030 1.00 0.00 C ATOM 915 C GLN A 52 7.290 -2.936 9.507 1.00 0.00 C ATOM 916 O GLN A 52 6.973 -1.782 9.796 1.00 0.00 O ATOM 917 CB GLN A 52 8.824 -2.984 7.529 1.00 0.00 C ATOM 918 CG GLN A 52 8.691 -1.513 7.166 1.00 0.00 C ATOM 919 CD GLN A 52 8.864 -1.255 5.682 1.00 0.00 C ATOM 920 OE1 GLN A 52 8.455 -2.214 4.858 1.00 0.00 O flip ATOM 921 NE2 GLN A 52 9.353 -0.200 5.278 1.00 0.00 N flip ATOM 0 H GLN A 52 9.223 -5.220 8.504 1.00 0.00 H new ATOM 0 HA GLN A 52 9.399 -2.606 9.567 1.00 0.00 H new ATOM 0 HB2 GLN A 52 9.788 -3.352 7.176 1.00 0.00 H new ATOM 0 HB3 GLN A 52 8.055 -3.551 7.004 1.00 0.00 H new ATOM 0 HG2 GLN A 52 7.711 -1.153 7.481 1.00 0.00 H new ATOM 0 HG3 GLN A 52 9.434 -0.939 7.719 1.00 0.00 H new ATOM 0 HE21 GLN A 52 9.654 0.511 5.945 1.00 0.00 H new ATOM 0 HE22 GLN A 52 9.457 -0.037 4.277 1.00 0.00 H new ATOM 930 N VAL A 53 6.443 -3.958 9.587 1.00 0.00 N ATOM 931 CA VAL A 53 5.064 -3.772 10.029 1.00 0.00 C ATOM 932 C VAL A 53 4.983 -3.585 11.543 1.00 0.00 C ATOM 933 O VAL A 53 4.380 -2.626 12.027 1.00 0.00 O ATOM 934 CB VAL A 53 4.174 -4.964 9.618 1.00 0.00 C ATOM 935 CG1 VAL A 53 2.756 -4.782 10.140 1.00 0.00 C ATOM 936 CG2 VAL A 53 4.171 -5.130 8.106 1.00 0.00 C ATOM 0 H VAL A 53 6.686 -4.921 9.352 1.00 0.00 H new ATOM 0 HA VAL A 53 4.698 -2.870 9.539 1.00 0.00 H new ATOM 0 HB VAL A 53 4.587 -5.869 10.063 1.00 0.00 H new ATOM 0 HG11 VAL A 53 2.145 -5.633 9.839 1.00 0.00 H new ATOM 0 HG12 VAL A 53 2.774 -4.715 11.228 1.00 0.00 H new ATOM 0 HG13 VAL A 53 2.331 -3.867 9.728 1.00 0.00 H new ATOM 0 HG21 VAL A 53 3.538 -5.975 7.834 1.00 0.00 H new ATOM 0 HG22 VAL A 53 3.785 -4.223 7.641 1.00 0.00 H new ATOM 0 HG23 VAL A 53 5.188 -5.311 7.758 1.00 0.00 H new ATOM 946 N LYS A 54 5.594 -4.503 12.286 1.00 0.00 N ATOM 947 CA LYS A 54 5.581 -4.441 13.746 1.00 0.00 C ATOM 948 C LYS A 54 6.294 -3.192 14.257 1.00 0.00 C ATOM 949 O LYS A 54 5.796 -2.509 15.153 1.00 0.00 O ATOM 950 CB LYS A 54 6.228 -5.695 14.334 1.00 0.00 C ATOM 951 CG LYS A 54 7.602 -6.002 13.758 1.00 0.00 C ATOM 952 CD LYS A 54 8.197 -7.259 14.375 1.00 0.00 C ATOM 953 CE LYS A 54 8.937 -6.955 15.668 1.00 0.00 C ATOM 954 NZ LYS A 54 8.095 -6.194 16.634 1.00 0.00 N ATOM 0 H LYS A 54 6.104 -5.299 11.903 1.00 0.00 H new ATOM 0 HA LYS A 54 4.541 -4.390 14.069 1.00 0.00 H new ATOM 0 HB2 LYS A 54 6.315 -5.576 15.414 1.00 0.00 H new ATOM 0 HB3 LYS A 54 5.572 -6.548 14.159 1.00 0.00 H new ATOM 0 HG2 LYS A 54 7.525 -6.127 12.678 1.00 0.00 H new ATOM 0 HG3 LYS A 54 8.269 -5.158 13.935 1.00 0.00 H new ATOM 0 HD2 LYS A 54 7.403 -7.979 14.571 1.00 0.00 H new ATOM 0 HD3 LYS A 54 8.881 -7.724 13.665 1.00 0.00 H new ATOM 0 HE2 LYS A 54 9.260 -7.889 16.128 1.00 0.00 H new ATOM 0 HE3 LYS A 54 9.837 -6.382 15.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 8.557 -6.185 17.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 7.976 -5.217 16.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 7.163 -6.648 16.715 1.00 0.00 H new ATOM 968 N ILE A 55 7.459 -2.901 13.688 1.00 0.00 N ATOM 969 CA ILE A 55 8.239 -1.736 14.091 1.00 0.00 C ATOM 970 C ILE A 55 7.484 -0.440 13.809 1.00 0.00 C ATOM 971 O ILE A 55 7.619 0.540 14.542 1.00 0.00 O ATOM 972 CB ILE A 55 9.602 -1.699 13.368 1.00 0.00 C ATOM 973 CG1 ILE A 55 10.434 -2.926 13.751 1.00 0.00 C ATOM 974 CG2 ILE A 55 10.353 -0.416 13.700 1.00 0.00 C ATOM 975 CD1 ILE A 55 11.706 -3.072 12.946 1.00 0.00 C ATOM 0 H ILE A 55 7.884 -3.456 12.946 1.00 0.00 H new ATOM 0 HA ILE A 55 8.408 -1.822 15.164 1.00 0.00 H new ATOM 0 HB ILE A 55 9.426 -1.718 12.292 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.689 -2.866 14.809 1.00 0.00 H new ATOM 0 HG13 ILE A 55 9.827 -3.821 13.620 1.00 0.00 H new ATOM 0 HG21 ILE A 55 11.311 -0.410 13.180 1.00 0.00 H new ATOM 0 HG22 ILE A 55 9.763 0.444 13.383 1.00 0.00 H new ATOM 0 HG23 ILE A 55 10.523 -0.362 14.775 1.00 0.00 H new ATOM 0 HD11 ILE A 55 12.243 -3.963 13.273 1.00 0.00 H new ATOM 0 HD12 ILE A 55 11.459 -3.165 11.888 1.00 0.00 H new ATOM 0 HD13 ILE A 55 12.334 -2.194 13.096 1.00 0.00 H new ATOM 987 N TRP A 56 6.687 -0.443 12.746 1.00 0.00 N ATOM 988 CA TRP A 56 5.915 0.735 12.368 1.00 0.00 C ATOM 989 C TRP A 56 4.925 1.117 13.466 1.00 0.00 C ATOM 990 O TRP A 56 4.892 2.264 13.912 1.00 0.00 O ATOM 991 CB TRP A 56 5.170 0.485 11.056 1.00 0.00 C ATOM 992 CG TRP A 56 4.523 1.715 10.497 1.00 0.00 C ATOM 993 CD1 TRP A 56 3.186 1.986 10.435 1.00 0.00 C ATOM 994 CD2 TRP A 56 5.189 2.844 9.924 1.00 0.00 C ATOM 995 NE1 TRP A 56 2.982 3.215 9.855 1.00 0.00 N ATOM 996 CE2 TRP A 56 4.196 3.761 9.532 1.00 0.00 C ATOM 997 CE3 TRP A 56 6.531 3.167 9.701 1.00 0.00 C ATOM 998 CZ2 TRP A 56 4.505 4.981 8.933 1.00 0.00 C ATOM 999 CZ3 TRP A 56 6.835 4.378 9.107 1.00 0.00 C ATOM 1000 CH2 TRP A 56 5.826 5.271 8.729 1.00 0.00 C ATOM 0 H TRP A 56 6.559 -1.247 12.132 1.00 0.00 H new ATOM 0 HA TRP A 56 6.611 1.563 12.230 1.00 0.00 H new ATOM 0 HB2 TRP A 56 5.868 0.084 10.321 1.00 0.00 H new ATOM 0 HB3 TRP A 56 4.407 -0.276 11.219 1.00 0.00 H new ATOM 0 HD1 TRP A 56 2.404 1.331 10.790 1.00 0.00 H new ATOM 0 HE1 TRP A 56 2.074 3.650 9.692 1.00 0.00 H new ATOM 0 HE3 TRP A 56 7.316 2.483 9.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 3.729 5.673 8.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 7.868 4.639 8.932 1.00 0.00 H new ATOM 0 HH2 TRP A 56 6.096 6.209 8.266 1.00 0.00 H new ATOM 1011 N PHE A 57 4.120 0.150 13.896 1.00 0.00 N ATOM 1012 CA PHE A 57 3.130 0.391 14.941 1.00 0.00 C ATOM 1013 C PHE A 57 3.803 0.672 16.281 1.00 0.00 C ATOM 1014 O PHE A 57 3.328 1.496 17.062 1.00 0.00 O ATOM 1015 CB PHE A 57 2.189 -0.808 15.075 1.00 0.00 C ATOM 1016 CG PHE A 57 1.229 -0.950 13.928 1.00 0.00 C ATOM 1017 CD1 PHE A 57 0.117 -0.129 13.833 1.00 0.00 C ATOM 1018 CD2 PHE A 57 1.438 -1.906 12.947 1.00 0.00 C ATOM 1019 CE1 PHE A 57 -0.768 -0.258 12.780 1.00 0.00 C ATOM 1020 CE2 PHE A 57 0.555 -2.039 11.893 1.00 0.00 C ATOM 1021 CZ PHE A 57 -0.549 -1.214 11.809 1.00 0.00 C ATOM 0 H PHE A 57 4.133 -0.805 13.538 1.00 0.00 H new ATOM 0 HA PHE A 57 2.551 1.269 14.654 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.783 -1.718 15.156 1.00 0.00 H new ATOM 0 HB3 PHE A 57 1.623 -0.714 16.002 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -0.060 0.620 14.591 1.00 0.00 H new ATOM 0 HD2 PHE A 57 2.300 -2.554 13.007 1.00 0.00 H new ATOM 0 HE1 PHE A 57 -1.631 0.389 12.717 1.00 0.00 H new ATOM 0 HE2 PHE A 57 0.728 -2.788 11.135 1.00 0.00 H new ATOM 0 HZ PHE A 57 -1.240 -1.317 10.985 1.00 0.00 H new ATOM 1031 N GLN A 58 4.910 -0.018 16.540 1.00 0.00 N ATOM 1032 CA GLN A 58 5.645 0.158 17.786 1.00 0.00 C ATOM 1033 C GLN A 58 6.081 1.609 17.953 1.00 0.00 C ATOM 1034 O GLN A 58 5.944 2.187 19.031 1.00 0.00 O ATOM 1035 CB GLN A 58 6.868 -0.764 17.817 1.00 0.00 C ATOM 1036 CG GLN A 58 7.489 -0.916 19.198 1.00 0.00 C ATOM 1037 CD GLN A 58 8.273 0.308 19.627 1.00 0.00 C ATOM 1038 OE1 GLN A 58 8.292 0.571 20.929 1.00 0.00 O flip ATOM 1039 NE2 GLN A 58 8.854 1.010 18.800 1.00 0.00 N flip ATOM 0 H GLN A 58 5.317 -0.703 15.903 1.00 0.00 H new ATOM 0 HA GLN A 58 4.984 -0.103 18.612 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.578 -1.748 17.449 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.621 -0.376 17.131 1.00 0.00 H new ATOM 0 HG2 GLN A 58 6.702 -1.111 19.926 1.00 0.00 H new ATOM 0 HG3 GLN A 58 8.148 -1.784 19.201 1.00 0.00 H new ATOM 0 HE21 GLN A 58 8.813 0.771 17.809 1.00 0.00 H new ATOM 0 HE22 GLN A 58 9.377 1.831 19.105 1.00 0.00 H new ATOM 1048 N ASN A 59 6.603 2.190 16.878 1.00 0.00 N ATOM 1049 CA ASN A 59 7.061 3.575 16.900 1.00 0.00 C ATOM 1050 C ASN A 59 5.928 4.519 17.288 1.00 0.00 C ATOM 1051 O ASN A 59 6.106 5.410 18.118 1.00 0.00 O ATOM 1052 CB ASN A 59 7.625 3.964 15.534 1.00 0.00 C ATOM 1053 CG ASN A 59 8.940 3.270 15.235 1.00 0.00 C ATOM 1054 OD1 ASN A 59 9.733 3.003 16.139 1.00 0.00 O ATOM 1055 ND2 ASN A 59 9.178 2.970 13.964 1.00 0.00 N ATOM 0 H ASN A 59 6.720 1.723 15.979 1.00 0.00 H new ATOM 0 HA ASN A 59 7.848 3.662 17.649 1.00 0.00 H new ATOM 0 HB2 ASN A 59 6.900 3.713 14.759 1.00 0.00 H new ATOM 0 HB3 ASN A 59 7.770 5.044 15.497 1.00 0.00 H new ATOM 0 HD21 ASN A 59 10.045 2.500 13.705 1.00 0.00 H new ATOM 0 HD22 ASN A 59 8.494 3.209 13.247 1.00 0.00 H new ATOM 1062 N ARG A 60 4.763 4.315 16.680 1.00 0.00 N ATOM 1063 CA ARG A 60 3.596 5.144 16.961 1.00 0.00 C ATOM 1064 C ARG A 60 3.184 5.034 18.427 1.00 0.00 C ATOM 1065 O ARG A 60 2.500 5.910 18.956 1.00 0.00 O ATOM 1066 CB ARG A 60 2.426 4.741 16.063 1.00 0.00 C ATOM 1067 CG ARG A 60 2.662 5.028 14.590 1.00 0.00 C ATOM 1068 CD ARG A 60 1.441 4.680 13.754 1.00 0.00 C ATOM 1069 NE ARG A 60 1.604 5.063 12.355 1.00 0.00 N ATOM 1070 CZ ARG A 60 0.613 5.063 11.470 1.00 0.00 C ATOM 1071 NH1 ARG A 60 -0.608 4.695 11.837 1.00 0.00 N ATOM 1072 NH2 ARG A 60 0.840 5.430 10.216 1.00 0.00 N ATOM 0 H ARG A 60 4.602 3.582 15.989 1.00 0.00 H new ATOM 0 HA ARG A 60 3.865 6.180 16.754 1.00 0.00 H new ATOM 0 HB2 ARG A 60 2.231 3.676 16.190 1.00 0.00 H new ATOM 0 HB3 ARG A 60 1.530 5.270 16.389 1.00 0.00 H new ATOM 0 HG2 ARG A 60 2.907 6.082 14.458 1.00 0.00 H new ATOM 0 HG3 ARG A 60 3.520 4.455 14.239 1.00 0.00 H new ATOM 0 HD2 ARG A 60 1.254 3.608 13.816 1.00 0.00 H new ATOM 0 HD3 ARG A 60 0.565 5.181 14.167 1.00 0.00 H new ATOM 0 HE ARG A 60 2.531 5.347 12.039 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -0.787 4.411 12.800 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -1.367 4.696 11.156 1.00 0.00 H new ATOM 0 HH21 ARG A 60 1.777 5.713 9.929 1.00 0.00 H new ATOM 0 HH22 ARG A 60 0.078 5.429 9.538 1.00 0.00 H new ATOM 1086 N ARG A 61 3.595 3.949 19.074 1.00 0.00 N ATOM 1087 CA ARG A 61 3.264 3.728 20.477 1.00 0.00 C ATOM 1088 C ARG A 61 4.230 4.476 21.393 1.00 0.00 C ATOM 1089 O ARG A 61 3.863 4.888 22.494 1.00 0.00 O ATOM 1090 CB ARG A 61 3.292 2.231 20.797 1.00 0.00 C ATOM 1091 CG ARG A 61 2.854 1.899 22.216 1.00 0.00 C ATOM 1092 CD ARG A 61 1.379 2.207 22.432 1.00 0.00 C ATOM 1093 NE ARG A 61 0.944 1.872 23.786 1.00 0.00 N ATOM 1094 CZ ARG A 61 -0.305 2.028 24.218 1.00 0.00 C ATOM 1095 NH1 ARG A 61 -1.235 2.516 23.409 1.00 0.00 N ATOM 1096 NH2 ARG A 61 -0.622 1.694 25.462 1.00 0.00 N ATOM 0 H ARG A 61 4.157 3.210 18.651 1.00 0.00 H new ATOM 0 HA ARG A 61 2.259 4.113 20.652 1.00 0.00 H new ATOM 0 HB2 ARG A 61 2.644 1.706 20.095 1.00 0.00 H new ATOM 0 HB3 ARG A 61 4.303 1.854 20.641 1.00 0.00 H new ATOM 0 HG2 ARG A 61 3.040 0.844 22.418 1.00 0.00 H new ATOM 0 HG3 ARG A 61 3.453 2.469 22.926 1.00 0.00 H new ATOM 0 HD2 ARG A 61 1.198 3.265 22.244 1.00 0.00 H new ATOM 0 HD3 ARG A 61 0.782 1.649 21.711 1.00 0.00 H new ATOM 0 HE ARG A 61 1.636 1.498 24.436 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -0.994 2.773 22.452 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -2.191 2.634 23.744 1.00 0.00 H new ATOM 0 HH21 ARG A 61 0.091 1.318 26.087 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -1.579 1.813 25.794 1.00 0.00 H new ATOM 1110 N MET A 62 5.465 4.649 20.933 1.00 0.00 N ATOM 1111 CA MET A 62 6.482 5.345 21.714 1.00 0.00 C ATOM 1112 C MET A 62 6.173 6.835 21.833 1.00 0.00 C ATOM 1113 O MET A 62 6.336 7.424 22.902 1.00 0.00 O ATOM 1114 CB MET A 62 7.860 5.155 21.079 1.00 0.00 C ATOM 1115 CG MET A 62 8.118 3.737 20.596 1.00 0.00 C ATOM 1116 SD MET A 62 9.850 3.450 20.184 1.00 0.00 S ATOM 1117 CE MET A 62 10.627 3.712 21.777 1.00 0.00 C ATOM 0 H MET A 62 5.786 4.317 20.024 1.00 0.00 H new ATOM 0 HA MET A 62 6.480 4.915 22.715 1.00 0.00 H new ATOM 0 HB2 MET A 62 7.960 5.840 20.237 1.00 0.00 H new ATOM 0 HB3 MET A 62 8.626 5.427 21.805 1.00 0.00 H new ATOM 0 HG2 MET A 62 7.810 3.032 21.369 1.00 0.00 H new ATOM 0 HG3 MET A 62 7.502 3.538 19.719 1.00 0.00 H new ATOM 0 HE1 MET A 62 11.552 3.138 21.829 1.00 0.00 H new ATOM 0 HE2 MET A 62 10.850 4.772 21.903 1.00 0.00 H new ATOM 0 HE3 MET A 62 9.953 3.386 22.569 1.00 0.00 H new ATOM 1127 N LYS A 63 5.728 7.443 20.735 1.00 0.00 N ATOM 1128 CA LYS A 63 5.407 8.869 20.731 1.00 0.00 C ATOM 1129 C LYS A 63 4.312 9.181 21.747 1.00 0.00 C ATOM 1130 O LYS A 63 4.344 10.219 22.407 1.00 0.00 O ATOM 1131 CB LYS A 63 4.971 9.322 19.335 1.00 0.00 C ATOM 1132 CG LYS A 63 3.657 8.711 18.878 1.00 0.00 C ATOM 1133 CD LYS A 63 3.184 9.313 17.566 1.00 0.00 C ATOM 1134 CE LYS A 63 1.790 8.825 17.208 1.00 0.00 C ATOM 1135 NZ LYS A 63 1.310 9.405 15.924 1.00 0.00 N ATOM 0 H LYS A 63 5.582 6.974 19.841 1.00 0.00 H new ATOM 0 HA LYS A 63 6.307 9.416 21.011 1.00 0.00 H new ATOM 0 HB2 LYS A 63 4.879 10.408 19.327 1.00 0.00 H new ATOM 0 HB3 LYS A 63 5.751 9.063 18.619 1.00 0.00 H new ATOM 0 HG2 LYS A 63 3.777 7.634 18.762 1.00 0.00 H new ATOM 0 HG3 LYS A 63 2.898 8.866 19.644 1.00 0.00 H new ATOM 0 HD2 LYS A 63 3.183 10.400 17.641 1.00 0.00 H new ATOM 0 HD3 LYS A 63 3.880 9.049 16.770 1.00 0.00 H new ATOM 0 HE2 LYS A 63 1.794 7.737 17.136 1.00 0.00 H new ATOM 0 HE3 LYS A 63 1.097 9.089 18.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 0.356 9.047 15.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 1.282 10.442 16.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 1.957 9.132 15.157 1.00 0.00 H new