USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 302 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 21 LYS NZ :NH3+ -157:sc= -0.0115 (180deg=-0.296) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.0324 X(o=-0.032,f=0.45) USER MOD Single : A 28 THR OG1 : rot 164:sc= 0.0691 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 163:sc= -0.0121 (180deg=-0.363) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.787 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.175) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 247 N GLU A 16 -9.644 18.567 -17.846 1.00 43.32 N ATOM 248 CA GLU A 16 -9.066 19.822 -18.315 1.00 32.34 C ATOM 249 C GLU A 16 -9.267 20.931 -17.286 1.00 71.20 C ATOM 250 O GLU A 16 -8.306 21.436 -16.707 1.00 4.41 O ATOM 251 CB GLU A 16 -9.692 20.230 -19.650 1.00 32.21 C ATOM 252 CG GLU A 16 -8.715 20.206 -20.813 1.00 3.11 C ATOM 253 CD GLU A 16 -8.058 21.552 -21.050 1.00 63.14 C ATOM 254 OE1 GLU A 16 -7.945 22.335 -20.084 1.00 22.01 O ATOM 255 OE2 GLU A 16 -7.657 21.822 -22.202 1.00 1.34 O ATOM 0 HA GLU A 16 -7.996 19.670 -18.456 1.00 32.34 H new ATOM 0 HB2 GLU A 16 -10.524 19.561 -19.871 1.00 32.21 H new ATOM 0 HB3 GLU A 16 -10.107 21.234 -19.556 1.00 32.21 H new ATOM 0 HG2 GLU A 16 -7.945 19.459 -20.621 1.00 3.11 H new ATOM 0 HG3 GLU A 16 -9.240 19.898 -21.717 1.00 3.11 H new ATOM 262 N ARG A 17 -10.523 21.304 -17.065 1.00 53.31 N ATOM 263 CA ARG A 17 -10.851 22.354 -16.108 1.00 51.43 C ATOM 264 C ARG A 17 -12.362 22.480 -15.935 1.00 41.15 C ATOM 265 O ARG A 17 -13.134 21.952 -16.736 1.00 51.34 O ATOM 266 CB ARG A 17 -10.266 23.692 -16.566 1.00 74.24 C ATOM 267 CG ARG A 17 -11.221 24.515 -17.415 1.00 13.30 C ATOM 268 CD ARG A 17 -11.670 23.750 -18.650 1.00 43.45 C ATOM 269 NE ARG A 17 -11.701 24.600 -19.838 1.00 72.53 N ATOM 270 CZ ARG A 17 -10.611 25.057 -20.444 1.00 30.11 C ATOM 271 NH1 ARG A 17 -9.410 24.748 -19.976 1.00 4.13 N ATOM 272 NH2 ARG A 17 -10.721 25.825 -21.521 1.00 33.45 N ATOM 0 H ARG A 17 -11.330 20.895 -17.536 1.00 53.31 H new ATOM 0 HA ARG A 17 -10.414 22.084 -15.147 1.00 51.43 H new ATOM 0 HB2 ARG A 17 -9.980 24.273 -15.689 1.00 74.24 H new ATOM 0 HB3 ARG A 17 -9.356 23.505 -17.136 1.00 74.24 H new ATOM 0 HG2 ARG A 17 -12.092 24.791 -16.821 1.00 13.30 H new ATOM 0 HG3 ARG A 17 -10.734 25.442 -17.717 1.00 13.30 H new ATOM 0 HD2 ARG A 17 -10.996 22.911 -18.822 1.00 43.45 H new ATOM 0 HD3 ARG A 17 -12.662 23.332 -18.477 1.00 43.45 H new ATOM 0 HE ARG A 17 -12.610 24.857 -20.223 1.00 72.53 H new ATOM 0 HH11 ARG A 17 -9.321 24.158 -19.149 1.00 4.13 H new ATOM 0 HH12 ARG A 17 -8.574 25.100 -20.443 1.00 4.13 H new ATOM 0 HH21 ARG A 17 -11.643 26.065 -21.884 1.00 33.45 H new ATOM 0 HH22 ARG A 17 -9.883 26.175 -21.985 1.00 33.45 H new ATOM 286 N ILE A 18 -12.776 23.181 -14.886 1.00 2.45 N ATOM 287 CA ILE A 18 -14.193 23.376 -14.608 1.00 54.45 C ATOM 288 C ILE A 18 -14.838 24.284 -15.651 1.00 64.32 C ATOM 289 O ILE A 18 -14.573 25.485 -15.693 1.00 42.31 O ATOM 290 CB ILE A 18 -14.416 23.982 -13.210 1.00 24.00 C ATOM 291 CG1 ILE A 18 -13.720 23.131 -12.145 1.00 41.25 C ATOM 292 CG2 ILE A 18 -15.903 24.099 -12.914 1.00 33.44 C ATOM 293 CD1 ILE A 18 -14.502 21.898 -11.752 1.00 20.33 C ATOM 0 H ILE A 18 -12.150 23.624 -14.214 1.00 2.45 H new ATOM 0 HA ILE A 18 -14.659 22.392 -14.647 1.00 54.45 H new ATOM 0 HB ILE A 18 -13.982 24.982 -13.190 1.00 24.00 H new ATOM 0 HG12 ILE A 18 -12.741 22.828 -12.516 1.00 41.25 H new ATOM 0 HG13 ILE A 18 -13.549 23.741 -11.258 1.00 41.25 H new ATOM 0 HG21 ILE A 18 -16.044 24.529 -11.922 1.00 33.44 H new ATOM 0 HG22 ILE A 18 -16.373 24.742 -13.658 1.00 33.44 H new ATOM 0 HG23 ILE A 18 -16.360 23.110 -12.949 1.00 33.44 H new ATOM 0 HD11 ILE A 18 -13.949 21.343 -10.994 1.00 20.33 H new ATOM 0 HD12 ILE A 18 -15.471 22.194 -11.350 1.00 20.33 H new ATOM 0 HD13 ILE A 18 -14.650 21.267 -12.628 1.00 20.33 H new ATOM 305 N VAL A 19 -15.687 23.701 -16.491 1.00 62.34 N ATOM 306 CA VAL A 19 -16.372 24.457 -17.533 1.00 30.30 C ATOM 307 C VAL A 19 -17.219 25.574 -16.934 1.00 72.21 C ATOM 308 O VAL A 19 -17.101 26.735 -17.326 1.00 63.31 O ATOM 309 CB VAL A 19 -17.273 23.545 -18.387 1.00 53.41 C ATOM 310 CG1 VAL A 19 -17.762 24.285 -19.623 1.00 61.44 C ATOM 311 CG2 VAL A 19 -16.532 22.275 -18.774 1.00 23.31 C ATOM 0 H VAL A 19 -15.917 22.707 -16.470 1.00 62.34 H new ATOM 0 HA VAL A 19 -15.601 24.891 -18.169 1.00 30.30 H new ATOM 0 HB VAL A 19 -18.143 23.263 -17.793 1.00 53.41 H new ATOM 0 HG11 VAL A 19 -18.397 23.625 -20.214 1.00 61.44 H new ATOM 0 HG12 VAL A 19 -18.333 25.162 -19.320 1.00 61.44 H new ATOM 0 HG13 VAL A 19 -16.907 24.598 -20.222 1.00 61.44 H new ATOM 0 HG21 VAL A 19 -17.184 21.643 -19.377 1.00 23.31 H new ATOM 0 HG22 VAL A 19 -15.643 22.533 -19.350 1.00 23.31 H new ATOM 0 HG23 VAL A 19 -16.237 21.737 -17.873 1.00 23.31 H new ATOM 321 N ARG A 20 -18.074 25.215 -15.982 1.00 3.14 N ATOM 322 CA ARG A 20 -18.942 26.187 -15.328 1.00 41.34 C ATOM 323 C ARG A 20 -19.554 25.603 -14.059 1.00 32.11 C ATOM 324 O ARG A 20 -19.215 24.494 -13.646 1.00 64.32 O ATOM 325 CB ARG A 20 -20.050 26.635 -16.283 1.00 15.13 C ATOM 326 CG ARG A 20 -20.900 25.490 -16.809 1.00 52.13 C ATOM 327 CD ARG A 20 -20.552 25.156 -18.251 1.00 74.25 C ATOM 328 NE ARG A 20 -21.743 25.041 -19.089 1.00 52.11 N ATOM 329 CZ ARG A 20 -21.733 25.205 -20.407 1.00 60.34 C ATOM 330 NH1 ARG A 20 -20.600 25.488 -21.035 1.00 2.13 N ATOM 331 NH2 ARG A 20 -22.858 25.084 -21.101 1.00 2.32 N ATOM 0 H ARG A 20 -18.184 24.258 -15.646 1.00 3.14 H new ATOM 0 HA ARG A 20 -18.337 27.051 -15.053 1.00 41.34 H new ATOM 0 HB2 ARG A 20 -20.694 27.349 -15.769 1.00 15.13 H new ATOM 0 HB3 ARG A 20 -19.601 27.160 -17.126 1.00 15.13 H new ATOM 0 HG2 ARG A 20 -20.753 24.609 -16.184 1.00 52.13 H new ATOM 0 HG3 ARG A 20 -21.955 25.757 -16.740 1.00 52.13 H new ATOM 0 HD2 ARG A 20 -19.898 25.929 -18.655 1.00 74.25 H new ATOM 0 HD3 ARG A 20 -19.995 24.219 -18.282 1.00 74.25 H new ATOM 0 HE ARG A 20 -22.631 24.823 -18.637 1.00 52.11 H new ATOM 0 HH11 ARG A 20 -19.733 25.580 -20.506 1.00 2.13 H new ATOM 0 HH12 ARG A 20 -20.596 25.613 -22.047 1.00 2.13 H new ATOM 0 HH21 ARG A 20 -23.732 24.865 -20.622 1.00 2.32 H new ATOM 0 HH22 ARG A 20 -22.849 25.210 -22.113 1.00 2.32 H new ATOM 345 N LYS A 21 -20.458 26.357 -13.443 1.00 75.10 N ATOM 346 CA LYS A 21 -21.120 25.915 -12.221 1.00 24.01 C ATOM 347 C LYS A 21 -22.515 26.521 -12.108 1.00 20.34 C ATOM 348 O LYS A 21 -22.805 27.555 -12.710 1.00 72.50 O ATOM 349 CB LYS A 21 -20.285 26.299 -10.997 1.00 65.14 C ATOM 350 CG LYS A 21 -20.269 27.791 -10.715 1.00 53.34 C ATOM 351 CD LYS A 21 -19.754 28.089 -9.317 1.00 44.55 C ATOM 352 CE LYS A 21 -20.562 29.190 -8.648 1.00 51.21 C ATOM 353 NZ LYS A 21 -20.678 30.397 -9.513 1.00 1.35 N ATOM 0 H LYS A 21 -20.749 27.278 -13.770 1.00 75.10 H new ATOM 0 HA LYS A 21 -21.217 24.830 -12.262 1.00 24.01 H new ATOM 0 HB2 LYS A 21 -20.675 25.777 -10.123 1.00 65.14 H new ATOM 0 HB3 LYS A 21 -19.261 25.955 -11.143 1.00 65.14 H new ATOM 0 HG2 LYS A 21 -19.641 28.294 -11.450 1.00 53.34 H new ATOM 0 HG3 LYS A 21 -21.276 28.194 -10.826 1.00 53.34 H new ATOM 0 HD2 LYS A 21 -19.799 27.184 -8.711 1.00 44.55 H new ATOM 0 HD3 LYS A 21 -18.707 28.386 -9.370 1.00 44.55 H new ATOM 0 HE2 LYS A 21 -21.558 28.816 -8.411 1.00 51.21 H new ATOM 0 HE3 LYS A 21 -20.091 29.464 -7.704 1.00 51.21 H new ATOM 0 HZ1 LYS A 21 -20.873 31.230 -8.922 1.00 1.35 H new ATOM 0 HZ2 LYS A 21 -19.787 30.540 -10.031 1.00 1.35 H new ATOM 0 HZ3 LYS A 21 -21.455 30.265 -10.191 1.00 1.35 H new ATOM 367 N LYS A 22 -23.375 25.872 -11.331 1.00 35.43 N ATOM 368 CA LYS A 22 -24.740 26.347 -11.135 1.00 60.04 C ATOM 369 C LYS A 22 -25.442 25.550 -10.041 1.00 12.35 C ATOM 370 O LYS A 22 -25.215 24.349 -9.891 1.00 41.42 O ATOM 371 CB LYS A 22 -25.530 26.244 -12.442 1.00 42.02 C ATOM 372 CG LYS A 22 -25.926 24.823 -12.803 1.00 63.22 C ATOM 373 CD LYS A 22 -27.421 24.604 -12.647 1.00 32.23 C ATOM 374 CE LYS A 22 -28.116 24.514 -13.997 1.00 3.31 C ATOM 375 NZ LYS A 22 -29.548 24.911 -13.911 1.00 54.21 N ATOM 0 H LYS A 22 -23.151 25.015 -10.826 1.00 35.43 H new ATOM 0 HA LYS A 22 -24.694 27.391 -10.826 1.00 60.04 H new ATOM 0 HB2 LYS A 22 -26.430 26.854 -12.362 1.00 42.02 H new ATOM 0 HB3 LYS A 22 -24.932 26.663 -13.252 1.00 42.02 H new ATOM 0 HG2 LYS A 22 -25.632 24.613 -13.831 1.00 63.22 H new ATOM 0 HG3 LYS A 22 -25.386 24.121 -12.167 1.00 63.22 H new ATOM 0 HD2 LYS A 22 -27.599 23.688 -12.084 1.00 32.23 H new ATOM 0 HD3 LYS A 22 -27.851 25.422 -12.069 1.00 32.23 H new ATOM 0 HE2 LYS A 22 -27.603 25.157 -14.713 1.00 3.31 H new ATOM 0 HE3 LYS A 22 -28.044 23.494 -14.375 1.00 3.31 H new ATOM 0 HZ1 LYS A 22 -29.986 24.836 -14.851 1.00 54.21 H new ATOM 0 HZ2 LYS A 22 -30.043 24.282 -13.247 1.00 54.21 H new ATOM 0 HZ3 LYS A 22 -29.616 25.893 -13.574 1.00 54.21 H new ATOM 389 N ILE A 23 -26.296 26.226 -9.279 1.00 73.30 N ATOM 390 CA ILE A 23 -27.033 25.579 -8.200 1.00 51.42 C ATOM 391 C ILE A 23 -28.519 25.484 -8.530 1.00 20.25 C ATOM 392 O ILE A 23 -29.063 26.325 -9.245 1.00 43.13 O ATOM 393 CB ILE A 23 -26.861 26.335 -6.869 1.00 54.34 C ATOM 394 CG1 ILE A 23 -27.825 27.522 -6.804 1.00 3.21 C ATOM 395 CG2 ILE A 23 -25.423 26.804 -6.708 1.00 40.14 C ATOM 396 CD1 ILE A 23 -29.128 27.205 -6.105 1.00 73.54 C ATOM 0 H ILE A 23 -26.494 27.220 -9.389 1.00 73.30 H new ATOM 0 HA ILE A 23 -26.622 24.575 -8.094 1.00 51.42 H new ATOM 0 HB ILE A 23 -27.094 25.656 -6.049 1.00 54.34 H new ATOM 0 HG12 ILE A 23 -27.337 28.348 -6.287 1.00 3.21 H new ATOM 0 HG13 ILE A 23 -28.039 27.862 -7.817 1.00 3.21 H new ATOM 0 HG21 ILE A 23 -25.318 27.336 -5.763 1.00 40.14 H new ATOM 0 HG22 ILE A 23 -24.756 25.942 -6.715 1.00 40.14 H new ATOM 0 HG23 ILE A 23 -25.163 27.470 -7.531 1.00 40.14 H new ATOM 0 HD11 ILE A 23 -29.761 28.092 -6.096 1.00 73.54 H new ATOM 0 HD12 ILE A 23 -29.638 26.400 -6.634 1.00 73.54 H new ATOM 0 HD13 ILE A 23 -28.925 26.894 -5.080 1.00 73.54 H new ATOM 408 N VAL A 24 -29.172 24.454 -8.001 1.00 22.33 N ATOM 409 CA VAL A 24 -30.596 24.249 -8.236 1.00 11.14 C ATOM 410 C VAL A 24 -31.312 23.842 -6.952 1.00 41.54 C ATOM 411 O VAL A 24 -30.939 22.864 -6.304 1.00 51.11 O ATOM 412 CB VAL A 24 -30.839 23.172 -9.309 1.00 62.23 C ATOM 413 CG1 VAL A 24 -32.016 23.555 -10.193 1.00 61.45 C ATOM 414 CG2 VAL A 24 -29.584 22.958 -10.142 1.00 23.43 C ATOM 0 H VAL A 24 -28.737 23.748 -7.407 1.00 22.33 H new ATOM 0 HA VAL A 24 -30.998 25.199 -8.588 1.00 11.14 H new ATOM 0 HB VAL A 24 -31.081 22.234 -8.809 1.00 62.23 H new ATOM 0 HG11 VAL A 24 -32.173 22.782 -10.945 1.00 61.45 H new ATOM 0 HG12 VAL A 24 -32.913 23.654 -9.582 1.00 61.45 H new ATOM 0 HG13 VAL A 24 -31.807 24.504 -10.686 1.00 61.45 H new ATOM 0 HG21 VAL A 24 -29.773 22.194 -10.896 1.00 23.43 H new ATOM 0 HG22 VAL A 24 -29.310 23.892 -10.633 1.00 23.43 H new ATOM 0 HG23 VAL A 24 -28.768 22.635 -9.495 1.00 23.43 H new ATOM 424 N HIS A 25 -32.343 24.600 -6.591 1.00 22.21 N ATOM 425 CA HIS A 25 -33.113 24.318 -5.385 1.00 22.44 C ATOM 426 C HIS A 25 -32.204 24.263 -4.160 1.00 60.34 C ATOM 427 O HIS A 25 -32.526 23.617 -3.164 1.00 72.22 O ATOM 428 CB HIS A 25 -33.868 22.996 -5.533 1.00 43.45 C ATOM 429 CG HIS A 25 -35.300 23.073 -5.102 1.00 40.02 C ATOM 430 ND1 HIS A 25 -36.327 23.412 -5.958 1.00 45.21 N ATOM 431 CD2 HIS A 25 -35.875 22.850 -3.897 1.00 42.22 C ATOM 432 CE1 HIS A 25 -37.471 23.396 -5.298 1.00 4.42 C ATOM 433 NE2 HIS A 25 -37.224 23.058 -4.045 1.00 72.22 N ATOM 0 H HIS A 25 -32.664 25.413 -7.116 1.00 22.21 H new ATOM 0 HA HIS A 25 -33.832 25.125 -5.247 1.00 22.44 H new ATOM 0 HB2 HIS A 25 -33.827 22.678 -6.575 1.00 43.45 H new ATOM 0 HB3 HIS A 25 -33.361 22.230 -4.946 1.00 43.45 H new ATOM 0 HD2 HIS A 25 -35.367 22.562 -2.988 1.00 42.22 H new ATOM 0 HE1 HIS A 25 -38.443 23.621 -5.712 1.00 4.42 H new ATOM 0 HE2 HIS A 25 -37.922 22.966 -3.307 1.00 72.22 H new ATOM 441 N GLY A 26 -31.066 24.945 -4.243 1.00 64.11 N ATOM 442 CA GLY A 26 -30.128 24.960 -3.136 1.00 25.31 C ATOM 443 C GLY A 26 -29.078 23.872 -3.251 1.00 4.41 C ATOM 444 O GLY A 26 -28.410 23.539 -2.273 1.00 10.21 O ATOM 0 H GLY A 26 -30.777 25.487 -5.057 1.00 64.11 H new ATOM 0 HA2 GLY A 26 -29.637 25.932 -3.093 1.00 25.31 H new ATOM 0 HA3 GLY A 26 -30.673 24.837 -2.200 1.00 25.31 H new ATOM 448 N ASN A 27 -28.932 23.317 -4.449 1.00 74.45 N ATOM 449 CA ASN A 27 -27.958 22.258 -4.688 1.00 45.52 C ATOM 450 C ASN A 27 -26.921 22.696 -5.719 1.00 10.14 C ATOM 451 O ASN A 27 -27.207 22.762 -6.915 1.00 23.42 O ATOM 452 CB ASN A 27 -28.661 20.986 -5.165 1.00 12.22 C ATOM 453 CG ASN A 27 -29.743 20.530 -4.205 1.00 71.21 C ATOM 454 OD1 ASN A 27 -30.797 21.157 -4.096 1.00 42.02 O ATOM 455 ND2 ASN A 27 -29.486 19.432 -3.503 1.00 54.12 N ATOM 0 H ASN A 27 -29.476 23.583 -5.270 1.00 74.45 H new ATOM 0 HA ASN A 27 -27.446 22.051 -3.748 1.00 45.52 H new ATOM 0 HB2 ASN A 27 -29.101 21.163 -6.146 1.00 12.22 H new ATOM 0 HB3 ASN A 27 -27.926 20.190 -5.284 1.00 12.22 H new ATOM 0 HD21 ASN A 27 -30.176 19.077 -2.841 1.00 54.12 H new ATOM 0 HD22 ASN A 27 -28.599 18.944 -3.626 1.00 54.12 H new ATOM 462 N THR A 28 -25.715 22.995 -5.247 1.00 24.25 N ATOM 463 CA THR A 28 -24.635 23.427 -6.125 1.00 73.45 C ATOM 464 C THR A 28 -24.194 22.297 -7.049 1.00 45.54 C ATOM 465 O THR A 28 -24.182 21.131 -6.658 1.00 32.43 O ATOM 466 CB THR A 28 -23.419 23.921 -5.320 1.00 41.43 C ATOM 467 OG1 THR A 28 -23.856 24.576 -4.124 1.00 75.40 O ATOM 468 CG2 THR A 28 -22.575 24.879 -6.148 1.00 61.42 C ATOM 0 H THR A 28 -25.462 22.946 -4.260 1.00 24.25 H new ATOM 0 HA THR A 28 -25.024 24.252 -6.723 1.00 73.45 H new ATOM 0 HB THR A 28 -22.809 23.056 -5.058 1.00 41.43 H new ATOM 0 HG1 THR A 28 -23.104 24.654 -3.500 1.00 75.40 H new ATOM 0 HG21 THR A 28 -21.722 25.215 -5.559 1.00 61.42 H new ATOM 0 HG22 THR A 28 -22.219 24.370 -7.044 1.00 61.42 H new ATOM 0 HG23 THR A 28 -23.178 25.740 -6.436 1.00 61.42 H new ATOM 476 N SER A 29 -23.830 22.652 -8.278 1.00 4.24 N ATOM 477 CA SER A 29 -23.390 21.667 -9.259 1.00 5.41 C ATOM 478 C SER A 29 -22.271 22.231 -10.130 1.00 70.12 C ATOM 479 O SER A 29 -22.409 23.302 -10.721 1.00 52.04 O ATOM 480 CB SER A 29 -24.564 21.231 -10.136 1.00 71.54 C ATOM 481 OG SER A 29 -25.651 20.780 -9.347 1.00 22.35 O ATOM 0 H SER A 29 -23.831 23.614 -8.617 1.00 4.24 H new ATOM 0 HA SER A 29 -23.006 20.800 -8.721 1.00 5.41 H new ATOM 0 HB2 SER A 29 -24.885 22.065 -10.760 1.00 71.54 H new ATOM 0 HB3 SER A 29 -24.244 20.435 -10.808 1.00 71.54 H new ATOM 0 HG SER A 29 -26.389 20.509 -9.932 1.00 22.35 H new ATOM 487 N TYR A 30 -21.163 21.502 -10.204 1.00 73.43 N ATOM 488 CA TYR A 30 -20.019 21.929 -11.001 1.00 31.42 C ATOM 489 C TYR A 30 -19.920 21.119 -12.290 1.00 31.30 C ATOM 490 O TYR A 30 -19.699 19.907 -12.261 1.00 0.30 O ATOM 491 CB TYR A 30 -18.727 21.784 -10.194 1.00 54.44 C ATOM 492 CG TYR A 30 -18.484 22.925 -9.232 1.00 43.13 C ATOM 493 CD1 TYR A 30 -19.454 23.303 -8.312 1.00 45.42 C ATOM 494 CD2 TYR A 30 -17.283 23.624 -9.243 1.00 23.12 C ATOM 495 CE1 TYR A 30 -19.235 24.345 -7.432 1.00 52.51 C ATOM 496 CE2 TYR A 30 -17.055 24.666 -8.365 1.00 51.43 C ATOM 497 CZ TYR A 30 -18.035 25.024 -7.462 1.00 64.43 C ATOM 498 OH TYR A 30 -17.813 26.061 -6.586 1.00 43.31 O ATOM 0 H TYR A 30 -21.033 20.613 -9.722 1.00 73.43 H new ATOM 0 HA TYR A 30 -20.161 22.978 -11.262 1.00 31.42 H new ATOM 0 HB2 TYR A 30 -18.761 20.849 -9.635 1.00 54.44 H new ATOM 0 HB3 TYR A 30 -17.884 21.714 -10.882 1.00 54.44 H new ATOM 0 HD1 TYR A 30 -20.395 22.773 -8.284 1.00 45.42 H new ATOM 0 HD2 TYR A 30 -16.515 23.348 -9.950 1.00 23.12 H new ATOM 0 HE1 TYR A 30 -20.000 24.627 -6.724 1.00 52.51 H new ATOM 0 HE2 TYR A 30 -16.115 25.197 -8.385 1.00 51.43 H new ATOM 0 HH TYR A 30 -16.919 26.432 -6.738 1.00 43.31 H new ATOM 508 N LEU A 31 -20.085 21.797 -13.421 1.00 23.54 N ATOM 509 CA LEU A 31 -20.013 21.142 -14.722 1.00 75.03 C ATOM 510 C LEU A 31 -18.592 21.180 -15.274 1.00 41.20 C ATOM 511 O LEU A 31 -18.116 22.224 -15.720 1.00 4.32 O ATOM 512 CB LEU A 31 -20.973 21.814 -15.706 1.00 62.12 C ATOM 513 CG LEU A 31 -21.110 21.143 -17.074 1.00 14.45 C ATOM 514 CD1 LEU A 31 -21.302 19.643 -16.915 1.00 62.04 C ATOM 515 CD2 LEU A 31 -22.268 21.751 -17.852 1.00 12.44 C ATOM 0 H LEU A 31 -20.269 22.799 -13.463 1.00 23.54 H new ATOM 0 HA LEU A 31 -20.304 20.100 -14.593 1.00 75.03 H new ATOM 0 HB2 LEU A 31 -21.960 21.860 -15.246 1.00 62.12 H new ATOM 0 HB3 LEU A 31 -20.644 22.842 -15.859 1.00 62.12 H new ATOM 0 HG LEU A 31 -20.191 21.314 -17.635 1.00 14.45 H new ATOM 0 HD11 LEU A 31 -21.398 19.182 -17.898 1.00 62.04 H new ATOM 0 HD12 LEU A 31 -20.441 19.219 -16.398 1.00 62.04 H new ATOM 0 HD13 LEU A 31 -22.205 19.451 -16.335 1.00 62.04 H new ATOM 0 HD21 LEU A 31 -22.351 21.262 -18.823 1.00 12.44 H new ATOM 0 HD22 LEU A 31 -23.194 21.611 -17.295 1.00 12.44 H new ATOM 0 HD23 LEU A 31 -22.089 22.816 -17.997 1.00 12.44 H new ATOM 527 N VAL A 32 -17.919 20.034 -15.243 1.00 14.13 N ATOM 528 CA VAL A 32 -16.553 19.935 -15.743 1.00 13.44 C ATOM 529 C VAL A 32 -16.486 19.059 -16.988 1.00 40.35 C ATOM 530 O VAL A 32 -17.238 18.094 -17.124 1.00 55.32 O ATOM 531 CB VAL A 32 -15.604 19.362 -14.673 1.00 54.14 C ATOM 532 CG1 VAL A 32 -15.891 17.886 -14.441 1.00 44.33 C ATOM 533 CG2 VAL A 32 -14.154 19.575 -15.080 1.00 20.14 C ATOM 0 H VAL A 32 -18.298 19.161 -14.877 1.00 14.13 H new ATOM 0 HA VAL A 32 -16.234 20.946 -15.997 1.00 13.44 H new ATOM 0 HB VAL A 32 -15.776 19.892 -13.736 1.00 54.14 H new ATOM 0 HG11 VAL A 32 -15.211 17.498 -13.682 1.00 44.33 H new ATOM 0 HG12 VAL A 32 -16.920 17.764 -14.103 1.00 44.33 H new ATOM 0 HG13 VAL A 32 -15.748 17.337 -15.372 1.00 44.33 H new ATOM 0 HG21 VAL A 32 -13.497 19.165 -14.313 1.00 20.14 H new ATOM 0 HG22 VAL A 32 -13.964 19.071 -16.028 1.00 20.14 H new ATOM 0 HG23 VAL A 32 -13.960 20.642 -15.191 1.00 20.14 H new ATOM 543 N LYS A 33 -15.579 19.401 -17.897 1.00 41.32 N ATOM 544 CA LYS A 33 -15.410 18.646 -19.133 1.00 33.33 C ATOM 545 C LYS A 33 -14.423 17.499 -18.939 1.00 13.01 C ATOM 546 O LYS A 33 -14.009 17.208 -17.817 1.00 24.10 O ATOM 547 CB LYS A 33 -14.925 19.566 -20.255 1.00 73.13 C ATOM 548 CG LYS A 33 -13.647 20.314 -19.919 1.00 12.32 C ATOM 549 CD LYS A 33 -13.595 21.667 -20.609 1.00 62.11 C ATOM 550 CE LYS A 33 -12.278 21.868 -21.343 1.00 25.43 C ATOM 551 NZ LYS A 33 -12.364 22.963 -22.348 1.00 4.24 N ATOM 0 H LYS A 33 -14.949 20.197 -17.801 1.00 41.32 H new ATOM 0 HA LYS A 33 -16.378 18.227 -19.408 1.00 33.33 H new ATOM 0 HB2 LYS A 33 -14.763 18.973 -21.155 1.00 73.13 H new ATOM 0 HB3 LYS A 33 -15.708 20.288 -20.486 1.00 73.13 H new ATOM 0 HG2 LYS A 33 -13.578 20.452 -18.840 1.00 12.32 H new ATOM 0 HG3 LYS A 33 -12.786 19.718 -20.220 1.00 12.32 H new ATOM 0 HD2 LYS A 33 -14.422 21.749 -21.314 1.00 62.11 H new ATOM 0 HD3 LYS A 33 -13.726 22.458 -19.871 1.00 62.11 H new ATOM 0 HE2 LYS A 33 -11.492 22.097 -20.623 1.00 25.43 H new ATOM 0 HE3 LYS A 33 -11.994 20.940 -21.840 1.00 25.43 H new ATOM 0 HZ1 LYS A 33 -11.405 23.264 -22.616 1.00 4.24 H new ATOM 0 HZ2 LYS A 33 -12.869 22.622 -23.191 1.00 4.24 H new ATOM 0 HZ3 LYS A 33 -12.878 23.769 -21.940 1.00 4.24 H new ATOM 565 N TRP A 34 -14.051 16.853 -20.038 1.00 3.51 N ATOM 566 CA TRP A 34 -13.111 15.739 -19.988 1.00 43.31 C ATOM 567 C TRP A 34 -11.897 16.011 -20.870 1.00 72.03 C ATOM 568 O TRP A 34 -11.888 15.669 -22.053 1.00 43.31 O ATOM 569 CB TRP A 34 -13.798 14.446 -20.429 1.00 24.45 C ATOM 570 CG TRP A 34 -14.977 14.080 -19.579 1.00 1.21 C ATOM 571 CD1 TRP A 34 -15.191 14.435 -18.277 1.00 64.34 C ATOM 572 CD2 TRP A 34 -16.103 13.288 -19.971 1.00 70.21 C ATOM 573 NE1 TRP A 34 -16.382 13.910 -17.837 1.00 2.21 N ATOM 574 CE2 TRP A 34 -16.961 13.203 -18.857 1.00 51.31 C ATOM 575 CE3 TRP A 34 -16.471 12.643 -21.155 1.00 50.20 C ATOM 576 CZ2 TRP A 34 -18.162 12.499 -18.895 1.00 3.25 C ATOM 577 CZ3 TRP A 34 -17.663 11.945 -21.190 1.00 62.44 C ATOM 578 CH2 TRP A 34 -18.497 11.878 -20.067 1.00 30.44 C ATOM 0 H TRP A 34 -14.386 17.081 -20.974 1.00 3.51 H new ATOM 0 HA TRP A 34 -12.771 15.629 -18.958 1.00 43.31 H new ATOM 0 HB2 TRP A 34 -14.124 14.551 -21.464 1.00 24.45 H new ATOM 0 HB3 TRP A 34 -13.074 13.631 -20.404 1.00 24.45 H new ATOM 0 HD1 TRP A 34 -14.523 15.039 -17.682 1.00 64.34 H new ATOM 0 HE1 TRP A 34 -16.772 14.028 -16.902 1.00 2.21 H new ATOM 0 HE3 TRP A 34 -15.835 12.689 -22.027 1.00 50.20 H new ATOM 0 HZ2 TRP A 34 -18.806 12.445 -18.030 1.00 3.25 H new ATOM 0 HZ3 TRP A 34 -17.957 11.442 -22.100 1.00 62.44 H new ATOM 0 HH2 TRP A 34 -19.423 11.325 -20.127 1.00 30.44 H new ATOM 754 N GLU A 45 -21.019 17.597 -11.580 1.00 31.13 N ATOM 755 CA GLU A 45 -20.672 17.009 -10.291 1.00 73.43 C ATOM 756 C GLU A 45 -20.905 18.004 -9.158 1.00 60.03 C ATOM 757 O GLU A 45 -20.381 19.118 -9.177 1.00 50.43 O ATOM 758 CB GLU A 45 -19.212 16.551 -10.291 1.00 52.01 C ATOM 759 CG GLU A 45 -18.969 15.292 -11.107 1.00 4.35 C ATOM 760 CD GLU A 45 -18.644 14.090 -10.241 1.00 44.31 C ATOM 761 OE1 GLU A 45 -17.584 14.105 -9.581 1.00 24.13 O ATOM 762 OE2 GLU A 45 -19.448 13.136 -10.224 1.00 72.42 O ATOM 0 HA GLU A 45 -21.316 16.145 -10.130 1.00 73.43 H new ATOM 0 HB2 GLU A 45 -18.588 17.354 -10.683 1.00 52.01 H new ATOM 0 HB3 GLU A 45 -18.895 16.374 -9.263 1.00 52.01 H new ATOM 0 HG2 GLU A 45 -19.853 15.075 -11.706 1.00 4.35 H new ATOM 0 HG3 GLU A 45 -18.148 15.467 -11.802 1.00 4.35 H new ATOM 769 N THR A 46 -21.696 17.594 -8.171 1.00 43.13 N ATOM 770 CA THR A 46 -22.000 18.449 -7.031 1.00 31.23 C ATOM 771 C THR A 46 -20.746 19.148 -6.517 1.00 75.24 C ATOM 772 O THR A 46 -19.637 18.638 -6.665 1.00 25.41 O ATOM 773 CB THR A 46 -22.634 17.645 -5.880 1.00 23.14 C ATOM 774 OG1 THR A 46 -22.296 16.259 -6.006 1.00 51.10 O ATOM 775 CG2 THR A 46 -24.146 17.805 -5.876 1.00 54.40 C ATOM 0 H THR A 46 -22.137 16.675 -8.139 1.00 43.13 H new ATOM 0 HA THR A 46 -22.713 19.197 -7.378 1.00 31.23 H new ATOM 0 HB THR A 46 -22.242 18.030 -4.939 1.00 23.14 H new ATOM 0 HG1 THR A 46 -22.701 15.755 -5.270 1.00 51.10 H new ATOM 0 HG21 THR A 46 -24.571 17.228 -5.054 1.00 54.40 H new ATOM 0 HG22 THR A 46 -24.400 18.857 -5.750 1.00 54.40 H new ATOM 0 HG23 THR A 46 -24.553 17.444 -6.821 1.00 54.40 H new ATOM 783 N GLU A 47 -20.932 20.318 -5.914 1.00 22.42 N ATOM 784 CA GLU A 47 -19.814 21.086 -5.379 1.00 1.02 C ATOM 785 C GLU A 47 -19.059 20.284 -4.322 1.00 41.44 C ATOM 786 O GLU A 47 -17.889 20.550 -4.045 1.00 12.12 O ATOM 787 CB GLU A 47 -20.312 22.402 -4.777 1.00 31.41 C ATOM 788 CG GLU A 47 -19.312 23.061 -3.842 1.00 62.23 C ATOM 789 CD GLU A 47 -19.800 24.395 -3.313 1.00 4.41 C ATOM 790 OE1 GLU A 47 -20.943 24.452 -2.813 1.00 3.51 O ATOM 791 OE2 GLU A 47 -19.039 25.382 -3.399 1.00 13.13 O ATOM 0 H GLU A 47 -21.845 20.754 -5.784 1.00 22.42 H new ATOM 0 HA GLU A 47 -19.131 21.306 -6.200 1.00 1.02 H new ATOM 0 HB2 GLU A 47 -20.552 23.094 -5.585 1.00 31.41 H new ATOM 0 HB3 GLU A 47 -21.237 22.215 -4.232 1.00 31.41 H new ATOM 0 HG2 GLU A 47 -19.110 22.394 -3.004 1.00 62.23 H new ATOM 0 HG3 GLU A 47 -18.369 23.206 -4.369 1.00 62.23 H new ATOM 798 N ASP A 48 -19.736 19.303 -3.737 1.00 15.44 N ATOM 799 CA ASP A 48 -19.131 18.462 -2.711 1.00 2.10 C ATOM 800 C ASP A 48 -18.607 17.162 -3.314 1.00 12.22 C ATOM 801 O ASP A 48 -18.060 16.315 -2.608 1.00 2.23 O ATOM 802 CB ASP A 48 -20.145 18.155 -1.608 1.00 52.22 C ATOM 803 CG ASP A 48 -20.924 16.882 -1.876 1.00 1.31 C ATOM 804 OD1 ASP A 48 -21.736 16.871 -2.825 1.00 1.51 O ATOM 805 OD2 ASP A 48 -20.721 15.897 -1.137 1.00 22.51 O ATOM 0 H ASP A 48 -20.705 19.070 -3.956 1.00 15.44 H new ATOM 0 HA ASP A 48 -18.291 19.006 -2.279 1.00 2.10 H new ATOM 0 HB2 ASP A 48 -19.624 18.065 -0.655 1.00 52.22 H new ATOM 0 HB3 ASP A 48 -20.840 18.990 -1.514 1.00 52.22 H new ATOM 810 N ASP A 49 -18.780 17.011 -4.622 1.00 50.22 N ATOM 811 CA ASP A 49 -18.325 15.815 -5.320 1.00 71.55 C ATOM 812 C ASP A 49 -17.361 16.176 -6.446 1.00 61.31 C ATOM 813 O ASP A 49 -16.761 15.298 -7.068 1.00 2.33 O ATOM 814 CB ASP A 49 -19.519 15.042 -5.883 1.00 60.41 C ATOM 815 CG ASP A 49 -19.277 13.545 -5.916 1.00 3.44 C ATOM 816 OD1 ASP A 49 -18.578 13.078 -6.839 1.00 74.21 O ATOM 817 OD2 ASP A 49 -19.786 12.842 -5.018 1.00 71.10 O ATOM 0 H ASP A 49 -19.232 17.702 -5.220 1.00 50.22 H new ATOM 0 HA ASP A 49 -17.799 15.185 -4.603 1.00 71.55 H new ATOM 0 HB2 ASP A 49 -20.401 15.251 -5.278 1.00 60.41 H new ATOM 0 HB3 ASP A 49 -19.733 15.395 -6.892 1.00 60.41 H new ATOM 822 N ILE A 50 -17.218 17.471 -6.703 1.00 55.52 N ATOM 823 CA ILE A 50 -16.327 17.948 -7.754 1.00 35.21 C ATOM 824 C ILE A 50 -14.988 18.393 -7.178 1.00 44.42 C ATOM 825 O ILE A 50 -13.942 18.217 -7.804 1.00 52.41 O ATOM 826 CB ILE A 50 -16.953 19.119 -8.534 1.00 70.14 C ATOM 827 CG1 ILE A 50 -16.049 19.524 -9.701 1.00 20.24 C ATOM 828 CG2 ILE A 50 -17.196 20.302 -7.610 1.00 3.34 C ATOM 829 CD1 ILE A 50 -16.609 19.154 -11.056 1.00 55.41 C ATOM 0 H ILE A 50 -17.708 18.210 -6.198 1.00 55.52 H new ATOM 0 HA ILE A 50 -16.167 17.113 -8.436 1.00 35.21 H new ATOM 0 HB ILE A 50 -17.913 18.796 -8.937 1.00 70.14 H new ATOM 0 HG12 ILE A 50 -15.885 20.601 -9.666 1.00 20.24 H new ATOM 0 HG13 ILE A 50 -15.075 19.050 -9.577 1.00 20.24 H new ATOM 0 HG21 ILE A 50 -17.639 21.121 -8.177 1.00 3.34 H new ATOM 0 HG22 ILE A 50 -17.875 20.006 -6.810 1.00 3.34 H new ATOM 0 HG23 ILE A 50 -16.249 20.628 -7.180 1.00 3.34 H new ATOM 0 HD11 ILE A 50 -15.916 19.471 -11.835 1.00 55.41 H new ATOM 0 HD12 ILE A 50 -16.747 18.074 -11.110 1.00 55.41 H new ATOM 0 HD13 ILE A 50 -17.569 19.650 -11.201 1.00 55.41 H new ATOM 841 N ARG A 51 -15.026 18.970 -5.981 1.00 73.32 N ATOM 842 CA ARG A 51 -13.815 19.440 -5.320 1.00 40.12 C ATOM 843 C ARG A 51 -13.058 18.279 -4.682 1.00 70.10 C ATOM 844 O ARG A 51 -11.876 18.397 -4.356 1.00 53.53 O ATOM 845 CB ARG A 51 -14.161 20.483 -4.256 1.00 53.22 C ATOM 846 CG ARG A 51 -13.980 19.984 -2.832 1.00 44.21 C ATOM 847 CD ARG A 51 -15.048 18.969 -2.457 1.00 22.00 C ATOM 848 NE ARG A 51 -15.862 19.422 -1.333 1.00 34.35 N ATOM 849 CZ ARG A 51 -16.475 18.597 -0.490 1.00 50.50 C ATOM 850 NH1 ARG A 51 -16.366 17.285 -0.644 1.00 5.12 N ATOM 851 NH2 ARG A 51 -17.199 19.086 0.509 1.00 23.33 N ATOM 0 H ARG A 51 -15.883 19.123 -5.449 1.00 73.32 H new ATOM 0 HA ARG A 51 -13.175 19.898 -6.074 1.00 40.12 H new ATOM 0 HB2 ARG A 51 -13.536 21.363 -4.406 1.00 53.22 H new ATOM 0 HB3 ARG A 51 -15.195 20.799 -4.392 1.00 53.22 H new ATOM 0 HG2 ARG A 51 -12.994 19.532 -2.726 1.00 44.21 H new ATOM 0 HG3 ARG A 51 -14.020 20.827 -2.142 1.00 44.21 H new ATOM 0 HD2 ARG A 51 -15.690 18.783 -3.318 1.00 22.00 H new ATOM 0 HD3 ARG A 51 -14.574 18.021 -2.203 1.00 22.00 H new ATOM 0 HE ARG A 51 -15.966 20.426 -1.187 1.00 34.35 H new ATOM 0 HH11 ARG A 51 -15.811 16.906 -1.411 1.00 5.12 H new ATOM 0 HH12 ARG A 51 -16.838 16.654 0.004 1.00 5.12 H new ATOM 0 HH21 ARG A 51 -17.285 20.095 0.630 1.00 23.33 H new ATOM 0 HH22 ARG A 51 -17.669 18.453 1.156 1.00 23.33 H new ATOM 865 N THR A 52 -13.747 17.156 -4.505 1.00 70.34 N ATOM 866 CA THR A 52 -13.141 15.974 -3.905 1.00 33.10 C ATOM 867 C THR A 52 -12.467 15.105 -4.961 1.00 3.44 C ATOM 868 O THR A 52 -11.469 14.438 -4.686 1.00 10.31 O ATOM 869 CB THR A 52 -14.186 15.129 -3.152 1.00 23.52 C ATOM 870 OG1 THR A 52 -13.550 14.009 -2.524 1.00 42.52 O ATOM 871 CG2 THR A 52 -15.269 14.637 -4.100 1.00 32.35 C ATOM 0 H THR A 52 -14.725 17.040 -4.769 1.00 70.34 H new ATOM 0 HA THR A 52 -12.391 16.328 -3.197 1.00 33.10 H new ATOM 0 HB THR A 52 -14.649 15.757 -2.391 1.00 23.52 H new ATOM 0 HG1 THR A 52 -14.221 13.478 -2.046 1.00 42.52 H new ATOM 0 HG21 THR A 52 -15.995 14.043 -3.546 1.00 32.35 H new ATOM 0 HG22 THR A 52 -15.770 15.491 -4.554 1.00 32.35 H new ATOM 0 HG23 THR A 52 -14.818 14.024 -4.880 1.00 32.35 H new ATOM 879 N LYS A 53 -13.017 15.118 -6.170 1.00 44.11 N ATOM 880 CA LYS A 53 -12.467 14.333 -7.269 1.00 53.01 C ATOM 881 C LYS A 53 -11.665 15.215 -8.220 1.00 41.41 C ATOM 882 O LYS A 53 -10.674 14.775 -8.803 1.00 4.40 O ATOM 883 CB LYS A 53 -13.592 13.631 -8.034 1.00 1.41 C ATOM 884 CG LYS A 53 -14.627 12.981 -7.132 1.00 62.14 C ATOM 885 CD LYS A 53 -13.984 12.014 -6.152 1.00 62.04 C ATOM 886 CE LYS A 53 -13.332 10.843 -6.871 1.00 62.15 C ATOM 887 NZ LYS A 53 -11.884 10.728 -6.544 1.00 64.23 N ATOM 0 H LYS A 53 -13.844 15.664 -6.414 1.00 44.11 H new ATOM 0 HA LYS A 53 -11.799 13.582 -6.847 1.00 53.01 H new ATOM 0 HB2 LYS A 53 -14.088 14.356 -8.679 1.00 1.41 H new ATOM 0 HB3 LYS A 53 -13.159 12.870 -8.683 1.00 1.41 H new ATOM 0 HG2 LYS A 53 -15.167 13.752 -6.582 1.00 62.14 H new ATOM 0 HG3 LYS A 53 -15.359 12.451 -7.740 1.00 62.14 H new ATOM 0 HD2 LYS A 53 -13.236 12.540 -5.558 1.00 62.04 H new ATOM 0 HD3 LYS A 53 -14.738 11.642 -5.458 1.00 62.04 H new ATOM 0 HE2 LYS A 53 -13.841 9.919 -6.596 1.00 62.15 H new ATOM 0 HE3 LYS A 53 -13.453 10.965 -7.947 1.00 62.15 H new ATOM 0 HZ1 LYS A 53 -11.535 9.793 -6.838 1.00 64.23 H new ATOM 0 HZ2 LYS A 53 -11.355 11.469 -7.046 1.00 64.23 H new ATOM 0 HZ3 LYS A 53 -11.750 10.841 -5.519 1.00 64.23 H new ATOM 901 N TYR A 54 -12.099 16.462 -8.371 1.00 63.31 N ATOM 902 CA TYR A 54 -11.421 17.405 -9.252 1.00 51.42 C ATOM 903 C TYR A 54 -11.040 18.676 -8.499 1.00 41.43 C ATOM 904 O TYR A 54 -10.997 19.763 -9.074 1.00 54.13 O ATOM 905 CB TYR A 54 -12.314 17.754 -10.444 1.00 60.23 C ATOM 906 CG TYR A 54 -13.026 16.559 -11.037 1.00 70.01 C ATOM 907 CD1 TYR A 54 -12.333 15.610 -11.778 1.00 73.32 C ATOM 908 CD2 TYR A 54 -14.392 16.379 -10.855 1.00 42.01 C ATOM 909 CE1 TYR A 54 -12.980 14.517 -12.322 1.00 52.03 C ATOM 910 CE2 TYR A 54 -15.047 15.289 -11.394 1.00 63.43 C ATOM 911 CZ TYR A 54 -14.337 14.361 -12.127 1.00 63.34 C ATOM 912 OH TYR A 54 -14.984 13.273 -12.666 1.00 74.15 O ATOM 0 H TYR A 54 -12.917 16.843 -7.895 1.00 63.31 H new ATOM 0 HA TYR A 54 -10.509 16.932 -9.616 1.00 51.42 H new ATOM 0 HB2 TYR A 54 -13.055 18.489 -10.129 1.00 60.23 H new ATOM 0 HB3 TYR A 54 -11.707 18.225 -11.217 1.00 60.23 H new ATOM 0 HD1 TYR A 54 -11.271 15.729 -11.931 1.00 73.32 H new ATOM 0 HD2 TYR A 54 -14.951 17.104 -10.282 1.00 42.01 H new ATOM 0 HE1 TYR A 54 -12.427 13.789 -12.897 1.00 52.03 H new ATOM 0 HE2 TYR A 54 -16.109 15.164 -11.242 1.00 63.43 H new ATOM 0 HH TYR A 54 -15.936 13.311 -12.436 1.00 74.15 H new ATOM 922 N GLY A 55 -10.763 18.530 -7.207 1.00 44.40 N ATOM 923 CA GLY A 55 -10.388 19.673 -6.395 1.00 42.41 C ATOM 924 C GLY A 55 -9.252 20.470 -7.005 1.00 3.31 C ATOM 925 O GLY A 55 -9.076 21.649 -6.697 1.00 52.30 O ATOM 0 H GLY A 55 -10.792 17.641 -6.708 1.00 44.40 H new ATOM 0 HA2 GLY A 55 -11.254 20.322 -6.265 1.00 42.41 H new ATOM 0 HA3 GLY A 55 -10.095 19.329 -5.403 1.00 42.41 H new ATOM 929 N ASP A 56 -8.477 19.826 -7.871 1.00 33.34 N ATOM 930 CA ASP A 56 -7.351 20.482 -8.525 1.00 31.21 C ATOM 931 C ASP A 56 -7.818 21.693 -9.326 1.00 15.22 C ATOM 932 O ASP A 56 -7.310 22.801 -9.149 1.00 51.24 O ATOM 933 CB ASP A 56 -6.623 19.498 -9.443 1.00 13.25 C ATOM 934 CG ASP A 56 -5.124 19.494 -9.214 1.00 55.34 C ATOM 935 OD1 ASP A 56 -4.702 19.648 -8.050 1.00 4.52 O ATOM 936 OD2 ASP A 56 -4.374 19.338 -10.201 1.00 32.12 O ATOM 0 H ASP A 56 -8.608 18.850 -8.136 1.00 33.34 H new ATOM 0 HA ASP A 56 -6.663 20.824 -7.752 1.00 31.21 H new ATOM 0 HB2 ASP A 56 -7.015 18.494 -9.279 1.00 13.25 H new ATOM 0 HB3 ASP A 56 -6.828 19.755 -10.482 1.00 13.25 H new ATOM 941 N LEU A 57 -8.788 21.475 -10.207 1.00 34.02 N ATOM 942 CA LEU A 57 -9.324 22.549 -11.036 1.00 72.34 C ATOM 943 C LEU A 57 -10.386 23.342 -10.281 1.00 44.32 C ATOM 944 O LEU A 57 -10.513 24.554 -10.459 1.00 33.23 O ATOM 945 CB LEU A 57 -9.919 21.976 -12.324 1.00 52.42 C ATOM 946 CG LEU A 57 -10.493 20.562 -12.228 1.00 1.30 C ATOM 947 CD1 LEU A 57 -11.696 20.411 -13.146 1.00 64.53 C ATOM 948 CD2 LEU A 57 -9.427 19.530 -12.567 1.00 13.13 C ATOM 0 H LEU A 57 -9.219 20.564 -10.366 1.00 34.02 H new ATOM 0 HA LEU A 57 -8.505 23.223 -11.289 1.00 72.34 H new ATOM 0 HB2 LEU A 57 -10.709 22.645 -12.664 1.00 52.42 H new ATOM 0 HB3 LEU A 57 -9.145 21.981 -13.091 1.00 52.42 H new ATOM 0 HG LEU A 57 -10.821 20.392 -11.203 1.00 1.30 H new ATOM 0 HD11 LEU A 57 -12.091 19.398 -13.064 1.00 64.53 H new ATOM 0 HD12 LEU A 57 -12.466 21.126 -12.857 1.00 64.53 H new ATOM 0 HD13 LEU A 57 -11.394 20.601 -14.176 1.00 64.53 H new ATOM 0 HD21 LEU A 57 -9.853 18.529 -12.494 1.00 13.13 H new ATOM 0 HD22 LEU A 57 -9.068 19.698 -13.582 1.00 13.13 H new ATOM 0 HD23 LEU A 57 -8.596 19.623 -11.868 1.00 13.13 H new ATOM 960 N VAL A 58 -11.144 22.651 -9.436 1.00 52.31 N ATOM 961 CA VAL A 58 -12.192 23.292 -8.651 1.00 34.21 C ATOM 962 C VAL A 58 -11.637 24.457 -7.840 1.00 53.52 C ATOM 963 O VAL A 58 -12.284 25.496 -7.704 1.00 40.23 O ATOM 964 CB VAL A 58 -12.868 22.291 -7.694 1.00 41.24 C ATOM 965 CG1 VAL A 58 -13.927 22.988 -6.854 1.00 75.51 C ATOM 966 CG2 VAL A 58 -13.471 21.133 -8.475 1.00 22.13 C ATOM 0 H VAL A 58 -11.052 21.648 -9.278 1.00 52.31 H new ATOM 0 HA VAL A 58 -12.933 23.666 -9.358 1.00 34.21 H new ATOM 0 HB VAL A 58 -12.111 21.890 -7.020 1.00 41.24 H new ATOM 0 HG11 VAL A 58 -14.394 22.266 -6.184 1.00 75.51 H new ATOM 0 HG12 VAL A 58 -13.462 23.780 -6.267 1.00 75.51 H new ATOM 0 HG13 VAL A 58 -14.685 23.419 -7.508 1.00 75.51 H new ATOM 0 HG21 VAL A 58 -13.944 20.435 -7.784 1.00 22.13 H new ATOM 0 HG22 VAL A 58 -14.216 21.514 -9.173 1.00 22.13 H new ATOM 0 HG23 VAL A 58 -12.685 20.619 -9.028 1.00 22.13 H new ATOM 976 N ASP A 59 -10.435 24.278 -7.304 1.00 12.32 N ATOM 977 CA ASP A 59 -9.791 25.316 -6.507 1.00 51.11 C ATOM 978 C ASP A 59 -9.128 26.357 -7.404 1.00 70.31 C ATOM 979 O ASP A 59 -8.434 27.253 -6.924 1.00 24.32 O ATOM 980 CB ASP A 59 -8.753 24.698 -5.569 1.00 14.13 C ATOM 981 CG ASP A 59 -9.389 24.003 -4.380 1.00 44.42 C ATOM 982 OD1 ASP A 59 -10.469 23.401 -4.553 1.00 20.34 O ATOM 983 OD2 ASP A 59 -8.805 24.062 -3.278 1.00 20.30 O ATOM 0 H ASP A 59 -9.887 23.424 -7.407 1.00 12.32 H new ATOM 0 HA ASP A 59 -10.558 25.811 -5.912 1.00 51.11 H new ATOM 0 HB2 ASP A 59 -8.147 23.982 -6.124 1.00 14.13 H new ATOM 0 HB3 ASP A 59 -8.079 25.477 -5.213 1.00 14.13 H new ATOM 988 N ASP A 60 -9.346 26.231 -8.708 1.00 51.04 N ATOM 989 CA ASP A 60 -8.770 27.161 -9.673 1.00 61.41 C ATOM 990 C ASP A 60 -9.865 27.894 -10.442 1.00 25.11 C ATOM 991 O ASP A 60 -9.615 28.924 -11.067 1.00 45.44 O ATOM 992 CB ASP A 60 -7.856 26.416 -10.648 1.00 11.03 C ATOM 993 CG ASP A 60 -6.697 25.734 -9.948 1.00 70.42 C ATOM 994 OD1 ASP A 60 -6.554 25.916 -8.721 1.00 5.30 O ATOM 995 OD2 ASP A 60 -5.934 25.016 -10.628 1.00 20.02 O ATOM 0 H ASP A 60 -9.917 25.494 -9.122 1.00 51.04 H new ATOM 0 HA ASP A 60 -8.181 27.897 -9.125 1.00 61.41 H new ATOM 0 HB2 ASP A 60 -8.438 25.671 -11.190 1.00 11.03 H new ATOM 0 HB3 ASP A 60 -7.469 27.118 -11.387 1.00 11.03 H new ATOM 1000 N PHE A 61 -11.078 27.355 -10.392 1.00 32.02 N ATOM 1001 CA PHE A 61 -12.211 27.957 -11.085 1.00 72.32 C ATOM 1002 C PHE A 61 -13.046 28.804 -10.130 1.00 11.14 C ATOM 1003 O PHE A 61 -13.381 29.949 -10.431 1.00 2.23 O ATOM 1004 CB PHE A 61 -13.084 26.871 -11.718 1.00 13.13 C ATOM 1005 CG PHE A 61 -14.313 27.409 -12.395 1.00 22.55 C ATOM 1006 CD1 PHE A 61 -14.247 27.906 -13.686 1.00 63.52 C ATOM 1007 CD2 PHE A 61 -15.534 27.416 -11.739 1.00 44.33 C ATOM 1008 CE1 PHE A 61 -15.375 28.401 -14.311 1.00 15.41 C ATOM 1009 CE2 PHE A 61 -16.666 27.911 -12.359 1.00 61.51 C ATOM 1010 CZ PHE A 61 -16.587 28.403 -13.647 1.00 62.31 C ATOM 0 H PHE A 61 -11.302 26.502 -9.879 1.00 32.02 H new ATOM 0 HA PHE A 61 -11.822 28.605 -11.870 1.00 72.32 H new ATOM 0 HB2 PHE A 61 -12.491 26.317 -12.446 1.00 13.13 H new ATOM 0 HB3 PHE A 61 -13.385 26.162 -10.947 1.00 13.13 H new ATOM 0 HD1 PHE A 61 -13.303 27.907 -14.210 1.00 63.52 H new ATOM 0 HD2 PHE A 61 -15.602 27.030 -10.732 1.00 44.33 H new ATOM 0 HE1 PHE A 61 -15.310 28.786 -15.318 1.00 15.41 H new ATOM 0 HE2 PHE A 61 -17.611 27.913 -11.837 1.00 61.51 H new ATOM 0 HZ PHE A 61 -17.470 28.788 -14.134 1.00 62.31 H new