USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 279 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 37 GLN :FLIP amide:sc= -3.12 F(o=-4.7,f=-4.2) USER MOD Set 1.2: A 51 THR OG1 : rot -160:sc= -1.05 USER MOD Single : A 4 LYS NZ :NH3+ -159:sc= -0.0524 (180deg=-0.383) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 30:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0.212 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 175:sc= -0.782 (180deg=-0.909) USER MOD Single : A 47 THR OG1 : rot 33:sc= 0.121 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot -76:sc= 0.589 USER MOD ----------------------------------------------------------------- ATOM 34 N ILE A 3 -0.016 -24.207 8.734 1.00 0.00 N ATOM 35 CA ILE A 3 -0.896 -23.126 8.307 1.00 0.00 C ATOM 36 C ILE A 3 -1.208 -23.249 6.820 1.00 0.00 C ATOM 37 O ILE A 3 -0.316 -23.474 6.002 1.00 0.00 O ATOM 38 CB ILE A 3 -0.238 -21.773 8.595 1.00 0.00 C ATOM 39 CG1 ILE A 3 -0.587 -21.336 10.021 1.00 0.00 C ATOM 40 CG2 ILE A 3 -0.749 -20.725 7.604 1.00 0.00 C ATOM 41 CD1 ILE A 3 0.142 -20.031 10.350 1.00 0.00 C ATOM 0 HA ILE A 3 -1.830 -23.195 8.865 1.00 0.00 H new ATOM 0 HB ILE A 3 0.843 -21.868 8.491 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.664 -21.197 10.116 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -0.302 -22.113 10.730 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.277 -19.765 7.814 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.504 -21.035 6.588 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.830 -20.627 7.703 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.107 -19.721 11.365 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.218 -20.186 10.272 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.165 -19.256 9.648 1.00 0.00 H new ATOM 53 N LYS A 4 -2.485 -23.108 6.482 1.00 0.00 N ATOM 54 CA LYS A 4 -2.916 -23.212 5.095 1.00 0.00 C ATOM 55 C LYS A 4 -3.231 -21.837 4.517 1.00 0.00 C ATOM 56 O LYS A 4 -4.247 -21.230 4.853 1.00 0.00 O ATOM 57 CB LYS A 4 -4.157 -24.098 5.009 1.00 0.00 C ATOM 58 CG LYS A 4 -4.395 -24.507 3.556 1.00 0.00 C ATOM 59 CD LYS A 4 -5.356 -25.695 3.518 1.00 0.00 C ATOM 60 CE LYS A 4 -5.648 -26.073 2.064 1.00 0.00 C ATOM 61 NZ LYS A 4 -6.410 -24.974 1.407 1.00 0.00 N ATOM 0 H LYS A 4 -3.236 -22.922 7.147 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.105 -23.653 4.515 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.027 -24.984 5.630 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.025 -23.563 5.394 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.810 -23.670 2.994 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.450 -24.773 3.081 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.921 -26.544 4.045 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.283 -25.442 4.032 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.715 -26.253 1.530 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.221 -27.000 2.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -6.909 -25.347 0.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.101 -24.582 2.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -5.752 -24.225 1.110 1.00 0.00 H new ATOM 75 N LYS A 5 -2.358 -21.356 3.638 1.00 0.00 N ATOM 76 CA LYS A 5 -2.559 -20.054 3.011 1.00 0.00 C ATOM 77 C LYS A 5 -2.699 -20.213 1.500 1.00 0.00 C ATOM 78 O LYS A 5 -1.715 -20.442 0.796 1.00 0.00 O ATOM 79 CB LYS A 5 -1.379 -19.132 3.327 1.00 0.00 C ATOM 80 CG LYS A 5 -1.892 -17.712 3.578 1.00 0.00 C ATOM 81 CD LYS A 5 -2.813 -17.706 4.801 1.00 0.00 C ATOM 82 CE LYS A 5 -2.343 -16.639 5.791 1.00 0.00 C ATOM 83 NZ LYS A 5 -3.229 -16.648 6.989 1.00 0.00 N ATOM 0 H LYS A 5 -1.511 -21.843 3.345 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.474 -19.613 3.407 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.844 -19.497 4.204 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.671 -19.133 2.498 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.053 -17.035 3.739 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.431 -17.349 2.703 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.840 -17.506 4.495 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.808 -18.686 5.278 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -1.312 -16.831 6.087 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.361 -15.657 5.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.910 -15.923 7.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.207 -16.445 6.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.190 -17.583 7.443 1.00 0.00 H new ATOM 97 N ASP A 6 -3.928 -20.097 1.011 1.00 0.00 N ATOM 98 CA ASP A 6 -4.192 -20.233 -0.417 1.00 0.00 C ATOM 99 C ASP A 6 -4.918 -19.002 -0.946 1.00 0.00 C ATOM 100 O ASP A 6 -5.857 -18.509 -0.319 1.00 0.00 O ATOM 101 CB ASP A 6 -5.048 -21.476 -0.669 1.00 0.00 C ATOM 102 CG ASP A 6 -6.378 -21.350 0.065 1.00 0.00 C ATOM 103 OD1 ASP A 6 -7.249 -20.659 -0.441 1.00 0.00 O ATOM 104 OD2 ASP A 6 -6.510 -21.946 1.121 1.00 0.00 O ATOM 0 H ASP A 6 -4.754 -19.910 1.579 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.239 -20.332 -0.938 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.223 -21.597 -1.738 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.519 -22.367 -0.330 1.00 0.00 H new ATOM 109 N THR A 7 -4.484 -18.505 -2.102 1.00 0.00 N ATOM 110 CA THR A 7 -5.116 -17.328 -2.687 1.00 0.00 C ATOM 111 C THR A 7 -5.998 -17.732 -3.870 1.00 0.00 C ATOM 112 O THR A 7 -5.881 -18.847 -4.380 1.00 0.00 O ATOM 113 CB THR A 7 -4.049 -16.334 -3.160 1.00 0.00 C ATOM 114 OG1 THR A 7 -3.515 -16.774 -4.400 1.00 0.00 O ATOM 115 CG2 THR A 7 -2.926 -16.238 -2.124 1.00 0.00 C ATOM 0 H THR A 7 -3.711 -18.892 -2.643 1.00 0.00 H new ATOM 0 HA THR A 7 -5.735 -16.855 -1.925 1.00 0.00 H new ATOM 0 HB THR A 7 -4.503 -15.351 -3.283 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.834 -16.140 -4.706 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.173 -15.530 -2.469 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.336 -15.898 -1.173 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.468 -17.218 -1.991 1.00 0.00 H new ATOM 123 N PRO A 8 -6.868 -16.860 -4.325 1.00 0.00 N ATOM 124 CA PRO A 8 -7.764 -17.139 -5.470 1.00 0.00 C ATOM 125 C PRO A 8 -7.207 -16.580 -6.775 1.00 0.00 C ATOM 126 O PRO A 8 -6.941 -15.382 -6.882 1.00 0.00 O ATOM 127 CB PRO A 8 -9.028 -16.390 -5.066 1.00 0.00 C ATOM 128 CG PRO A 8 -8.537 -15.182 -4.321 1.00 0.00 C ATOM 129 CD PRO A 8 -7.123 -15.507 -3.804 1.00 0.00 C ATOM 0 HA PRO A 8 -7.907 -18.203 -5.656 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.615 -16.105 -5.939 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.670 -17.008 -4.438 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.516 -14.310 -4.974 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.204 -14.944 -3.492 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.387 -14.791 -4.170 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.078 -15.481 -2.715 1.00 0.00 H new ATOM 137 N TYR A 9 -7.027 -17.449 -7.762 1.00 0.00 N ATOM 138 CA TYR A 9 -6.493 -17.020 -9.048 1.00 0.00 C ATOM 139 C TYR A 9 -7.616 -16.766 -10.049 1.00 0.00 C ATOM 140 O TYR A 9 -7.988 -15.618 -10.296 1.00 0.00 O ATOM 141 CB TYR A 9 -5.534 -18.077 -9.603 1.00 0.00 C ATOM 142 CG TYR A 9 -4.653 -17.448 -10.656 1.00 0.00 C ATOM 143 CD1 TYR A 9 -4.705 -17.903 -11.979 1.00 0.00 C ATOM 144 CD2 TYR A 9 -3.783 -16.408 -10.306 1.00 0.00 C ATOM 145 CE1 TYR A 9 -3.887 -17.317 -12.953 1.00 0.00 C ATOM 146 CE2 TYR A 9 -2.965 -15.823 -11.280 1.00 0.00 C ATOM 147 CZ TYR A 9 -3.017 -16.277 -12.603 1.00 0.00 C ATOM 148 OH TYR A 9 -2.210 -15.699 -13.562 1.00 0.00 O ATOM 0 H TYR A 9 -7.240 -18.444 -7.698 1.00 0.00 H new ATOM 0 HA TYR A 9 -5.950 -16.088 -8.893 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.923 -18.488 -8.799 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -6.097 -18.906 -10.031 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -5.376 -18.706 -12.248 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.743 -16.057 -9.285 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.927 -17.667 -13.974 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.294 -15.021 -11.010 1.00 0.00 H new ATOM 0 HH TYR A 9 -2.653 -15.747 -14.435 1.00 0.00 H new ATOM 303 N LYS A 17 1.992 -19.856 -12.379 1.00 0.00 N ATOM 304 CA LYS A 17 2.574 -20.309 -11.126 1.00 0.00 C ATOM 305 C LYS A 17 3.009 -19.122 -10.271 1.00 0.00 C ATOM 306 O LYS A 17 2.500 -18.920 -9.170 1.00 0.00 O ATOM 307 CB LYS A 17 3.780 -21.210 -11.409 1.00 0.00 C ATOM 308 CG LYS A 17 3.447 -22.170 -12.556 1.00 0.00 C ATOM 309 CD LYS A 17 4.663 -23.051 -12.854 1.00 0.00 C ATOM 310 CE LYS A 17 4.721 -23.356 -14.354 1.00 0.00 C ATOM 311 NZ LYS A 17 6.010 -24.035 -14.674 1.00 0.00 N ATOM 0 HA LYS A 17 1.818 -20.873 -10.579 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.647 -20.603 -11.670 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.043 -21.774 -10.514 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.592 -22.791 -12.288 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.166 -21.607 -13.446 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.576 -22.546 -12.540 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.600 -23.979 -12.286 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.882 -23.991 -14.639 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.632 -22.433 -14.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.050 -24.242 -15.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.803 -23.414 -14.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.077 -24.923 -14.137 1.00 0.00 H new ATOM 325 N SER A 18 3.956 -18.343 -10.784 1.00 0.00 N ATOM 326 CA SER A 18 4.460 -17.181 -10.054 1.00 0.00 C ATOM 327 C SER A 18 3.378 -16.115 -9.896 1.00 0.00 C ATOM 328 O SER A 18 2.871 -15.892 -8.797 1.00 0.00 O ATOM 329 CB SER A 18 5.663 -16.587 -10.787 1.00 0.00 C ATOM 330 OG SER A 18 5.918 -17.348 -11.960 1.00 0.00 O ATOM 0 H SER A 18 4.388 -18.492 -11.696 1.00 0.00 H new ATOM 0 HA SER A 18 4.762 -17.512 -9.061 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.467 -15.547 -11.049 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.539 -16.593 -10.138 1.00 0.00 H new ATOM 0 HG SER A 18 6.688 -16.970 -12.434 1.00 0.00 H new ATOM 336 N GLU A 19 3.029 -15.462 -11.000 1.00 0.00 N ATOM 337 CA GLU A 19 2.006 -14.422 -10.970 1.00 0.00 C ATOM 338 C GLU A 19 0.935 -14.767 -9.942 1.00 0.00 C ATOM 339 O GLU A 19 0.266 -13.886 -9.402 1.00 0.00 O ATOM 340 CB GLU A 19 1.371 -14.297 -12.360 1.00 0.00 C ATOM 341 CG GLU A 19 0.272 -13.227 -12.353 1.00 0.00 C ATOM 342 CD GLU A 19 0.889 -11.836 -12.460 1.00 0.00 C ATOM 343 OE1 GLU A 19 0.985 -11.172 -11.441 1.00 0.00 O ATOM 344 OE2 GLU A 19 1.253 -11.454 -13.561 1.00 0.00 O ATOM 0 H GLU A 19 3.436 -15.632 -11.920 1.00 0.00 H new ATOM 0 HA GLU A 19 2.466 -13.474 -10.691 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.135 -14.038 -13.093 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.951 -15.256 -12.662 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.413 -13.394 -13.184 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.314 -13.303 -11.437 1.00 0.00 H new ATOM 351 N CYS A 20 0.786 -16.057 -9.673 1.00 0.00 N ATOM 352 CA CYS A 20 -0.204 -16.519 -8.705 1.00 0.00 C ATOM 353 C CYS A 20 0.433 -16.721 -7.338 1.00 0.00 C ATOM 354 O CYS A 20 -0.087 -16.252 -6.325 1.00 0.00 O ATOM 355 CB CYS A 20 -0.822 -17.832 -9.186 1.00 0.00 C ATOM 356 SG CYS A 20 -2.153 -18.322 -8.058 1.00 0.00 S ATOM 0 H CYS A 20 1.334 -16.800 -10.108 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.982 -15.761 -8.616 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.212 -17.714 -10.197 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.061 -18.611 -9.227 1.00 0.00 H new ATOM 361 N LEU A 21 1.562 -17.419 -7.314 1.00 0.00 N ATOM 362 CA LEU A 21 2.259 -17.670 -6.060 1.00 0.00 C ATOM 363 C LEU A 21 2.698 -16.349 -5.437 1.00 0.00 C ATOM 364 O LEU A 21 2.862 -16.246 -4.221 1.00 0.00 O ATOM 365 CB LEU A 21 3.483 -18.554 -6.310 1.00 0.00 C ATOM 366 CG LEU A 21 3.769 -19.407 -5.075 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.056 -20.755 -5.209 1.00 0.00 C ATOM 368 CD2 LEU A 21 5.276 -19.640 -4.967 1.00 0.00 C ATOM 0 H LEU A 21 2.010 -17.817 -8.139 1.00 0.00 H new ATOM 0 HA LEU A 21 1.582 -18.182 -5.376 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.309 -19.196 -7.174 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.349 -17.934 -6.543 1.00 0.00 H new ATOM 0 HG LEU A 21 3.409 -18.894 -4.183 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.260 -21.364 -4.328 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.982 -20.591 -5.296 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.418 -21.271 -6.098 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.488 -20.248 -4.088 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.629 -20.157 -5.859 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.787 -18.681 -4.877 1.00 0.00 H new ATOM 380 N LYS A 22 2.882 -15.341 -6.284 1.00 0.00 N ATOM 381 CA LYS A 22 3.295 -14.026 -5.814 1.00 0.00 C ATOM 382 C LYS A 22 2.197 -13.405 -4.958 1.00 0.00 C ATOM 383 O LYS A 22 2.459 -12.893 -3.869 1.00 0.00 O ATOM 384 CB LYS A 22 3.597 -13.115 -7.008 1.00 0.00 C ATOM 385 CG LYS A 22 5.000 -12.521 -6.865 1.00 0.00 C ATOM 386 CD LYS A 22 5.427 -11.891 -8.193 1.00 0.00 C ATOM 387 CE LYS A 22 6.279 -10.650 -7.919 1.00 0.00 C ATOM 388 NZ LYS A 22 6.812 -10.120 -9.207 1.00 0.00 N ATOM 0 H LYS A 22 2.752 -15.410 -7.293 1.00 0.00 H new ATOM 0 HA LYS A 22 4.196 -14.137 -5.210 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.525 -13.681 -7.937 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.858 -12.316 -7.064 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.010 -11.770 -6.075 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.707 -13.298 -6.575 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.994 -12.611 -8.784 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.548 -11.620 -8.778 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.681 -9.888 -7.419 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.101 -10.901 -7.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.391 -9.276 -9.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.396 -10.847 -9.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.020 -9.866 -9.832 1.00 0.00 H new ATOM 402 N ALA A 23 0.964 -13.457 -5.457 1.00 0.00 N ATOM 403 CA ALA A 23 -0.167 -12.899 -4.727 1.00 0.00 C ATOM 404 C ALA A 23 -0.136 -13.361 -3.274 1.00 0.00 C ATOM 405 O ALA A 23 -0.466 -12.600 -2.363 1.00 0.00 O ATOM 406 CB ALA A 23 -1.481 -13.338 -5.377 1.00 0.00 C ATOM 0 H ALA A 23 0.726 -13.876 -6.356 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.097 -11.812 -4.757 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.320 -12.915 -4.824 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.512 -12.986 -6.408 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.548 -14.426 -5.363 1.00 0.00 H new ATOM 412 N CYS A 24 0.266 -14.610 -3.066 1.00 0.00 N ATOM 413 CA CYS A 24 0.339 -15.161 -1.715 1.00 0.00 C ATOM 414 C CYS A 24 1.315 -14.356 -0.860 1.00 0.00 C ATOM 415 O CYS A 24 0.996 -13.973 0.266 1.00 0.00 O ATOM 416 CB CYS A 24 0.784 -16.626 -1.766 1.00 0.00 C ATOM 417 SG CYS A 24 -0.446 -17.656 -0.927 1.00 0.00 S ATOM 0 H CYS A 24 0.544 -15.255 -3.806 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.653 -15.102 -1.266 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.899 -16.947 -2.801 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.757 -16.739 -1.288 1.00 0.00 H new ATOM 422 N ALA A 25 2.503 -14.101 -1.401 1.00 0.00 N ATOM 423 CA ALA A 25 3.513 -13.337 -0.675 1.00 0.00 C ATOM 424 C ALA A 25 3.018 -11.921 -0.406 1.00 0.00 C ATOM 425 O ALA A 25 3.472 -11.261 0.530 1.00 0.00 O ATOM 426 CB ALA A 25 4.810 -13.283 -1.483 1.00 0.00 C ATOM 0 H ALA A 25 2.788 -14.409 -2.331 1.00 0.00 H new ATOM 0 HA ALA A 25 3.702 -13.832 0.278 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.558 -12.711 -0.933 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.178 -14.296 -1.649 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.621 -12.804 -2.444 1.00 0.00 H new ATOM 432 N THR A 26 2.084 -11.462 -1.231 1.00 0.00 N ATOM 433 CA THR A 26 1.530 -10.122 -1.073 1.00 0.00 C ATOM 434 C THR A 26 0.249 -10.171 -0.247 1.00 0.00 C ATOM 435 O THR A 26 -0.230 -9.144 0.234 1.00 0.00 O ATOM 436 CB THR A 26 1.230 -9.515 -2.445 1.00 0.00 C ATOM 437 OG1 THR A 26 2.338 -9.728 -3.308 1.00 0.00 O ATOM 438 CG2 THR A 26 0.976 -8.014 -2.296 1.00 0.00 C ATOM 0 H THR A 26 1.697 -11.993 -2.011 1.00 0.00 H new ATOM 0 HA THR A 26 2.263 -9.503 -0.555 1.00 0.00 H new ATOM 0 HB THR A 26 0.345 -9.990 -2.868 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.146 -9.341 -4.188 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.762 -7.582 -3.274 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.125 -7.853 -1.634 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.860 -7.536 -1.873 1.00 0.00 H new ATOM 543 N ARG A 35 4.547 -15.708 6.744 1.00 0.00 N ATOM 544 CA ARG A 35 3.163 -15.788 6.289 1.00 0.00 C ATOM 545 C ARG A 35 3.062 -16.837 5.186 1.00 0.00 C ATOM 546 O ARG A 35 1.996 -17.400 4.938 1.00 0.00 O ATOM 547 CB ARG A 35 2.688 -14.430 5.754 1.00 0.00 C ATOM 548 CG ARG A 35 1.350 -14.063 6.401 1.00 0.00 C ATOM 549 CD ARG A 35 1.597 -13.445 7.778 1.00 0.00 C ATOM 550 NE ARG A 35 2.569 -12.363 7.679 1.00 0.00 N ATOM 551 CZ ARG A 35 2.832 -11.579 8.718 1.00 0.00 C ATOM 552 NH1 ARG A 35 3.712 -10.622 8.607 1.00 0.00 N ATOM 553 NH2 ARG A 35 2.209 -11.765 9.850 1.00 0.00 N ATOM 0 HA ARG A 35 2.529 -16.067 7.130 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.431 -13.662 5.971 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.580 -14.472 4.670 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.809 -13.360 5.768 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.725 -14.951 6.497 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.661 -13.066 8.187 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.960 -14.208 8.467 1.00 0.00 H new ATOM 0 HE ARG A 35 3.055 -12.205 6.796 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.198 -10.476 7.722 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.914 -10.020 9.405 1.00 0.00 H new ATOM 0 HH21 ARG A 35 1.520 -12.512 9.936 1.00 0.00 H new ATOM 0 HH22 ARG A 35 2.411 -11.163 10.648 1.00 0.00 H new ATOM 567 N ILE A 36 4.194 -17.096 4.535 1.00 0.00 N ATOM 568 CA ILE A 36 4.254 -18.083 3.468 1.00 0.00 C ATOM 569 C ILE A 36 5.593 -18.812 3.508 1.00 0.00 C ATOM 570 O ILE A 36 5.654 -20.008 3.786 1.00 0.00 O ATOM 571 CB ILE A 36 4.088 -17.411 2.103 1.00 0.00 C ATOM 572 CG1 ILE A 36 3.131 -16.223 2.220 1.00 0.00 C ATOM 573 CG2 ILE A 36 3.525 -18.420 1.101 1.00 0.00 C ATOM 574 CD1 ILE A 36 1.708 -16.725 2.474 1.00 0.00 C ATOM 0 H ILE A 36 5.082 -16.633 4.731 1.00 0.00 H new ATOM 0 HA ILE A 36 3.443 -18.796 3.615 1.00 0.00 H new ATOM 0 HB ILE A 36 5.060 -17.057 1.759 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.446 -15.569 3.033 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.159 -15.630 1.306 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.407 -17.941 0.129 1.00 0.00 H new ATOM 0 HG22 ILE A 36 4.210 -19.263 1.009 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.556 -18.777 1.450 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.031 -15.874 2.556 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.393 -17.360 1.646 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.684 -17.298 3.401 1.00 0.00 H new ATOM 586 N GLN A 37 6.668 -18.083 3.229 1.00 0.00 N ATOM 587 CA GLN A 37 8.002 -18.676 3.228 1.00 0.00 C ATOM 588 C GLN A 37 8.103 -19.757 2.153 1.00 0.00 C ATOM 589 O GLN A 37 9.165 -19.966 1.567 1.00 0.00 O ATOM 590 CB GLN A 37 8.310 -19.283 4.598 1.00 0.00 C ATOM 591 CG GLN A 37 9.780 -19.704 4.649 1.00 0.00 C ATOM 592 CD GLN A 37 10.206 -19.937 6.094 1.00 0.00 C ATOM 593 OE1 GLN A 37 10.898 -21.001 6.396 1.00 0.00 O flip ATOM 594 NE2 GLN A 37 9.903 -19.128 6.971 1.00 0.00 N flip ATOM 0 H GLN A 37 6.644 -17.089 3.002 1.00 0.00 H new ATOM 0 HA GLN A 37 8.728 -17.892 3.012 1.00 0.00 H new ATOM 0 HB2 GLN A 37 8.101 -18.558 5.385 1.00 0.00 H new ATOM 0 HB3 GLN A 37 7.667 -20.144 4.779 1.00 0.00 H new ATOM 0 HG2 GLN A 37 9.927 -20.614 4.067 1.00 0.00 H new ATOM 0 HG3 GLN A 37 10.404 -18.933 4.197 1.00 0.00 H new ATOM 0 HE21 GLN A 37 9.362 -18.297 6.733 1.00 0.00 H new ATOM 0 HE22 GLN A 37 10.193 -19.289 7.936 1.00 0.00 H new ATOM 603 N GLU A 38 6.989 -20.442 1.897 1.00 0.00 N ATOM 604 CA GLU A 38 6.957 -21.493 0.895 1.00 0.00 C ATOM 605 C GLU A 38 5.524 -21.722 0.438 1.00 0.00 C ATOM 606 O GLU A 38 4.589 -21.651 1.235 1.00 0.00 O ATOM 607 CB GLU A 38 7.529 -22.784 1.479 1.00 0.00 C ATOM 608 CG GLU A 38 7.468 -23.902 0.437 1.00 0.00 C ATOM 609 CD GLU A 38 8.604 -23.742 -0.567 1.00 0.00 C ATOM 610 OE1 GLU A 38 8.583 -24.434 -1.572 1.00 0.00 O ATOM 611 OE2 GLU A 38 9.479 -22.930 -0.317 1.00 0.00 O ATOM 0 H GLU A 38 6.100 -20.284 2.372 1.00 0.00 H new ATOM 0 HA GLU A 38 7.562 -21.192 0.040 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.560 -22.625 1.794 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.966 -23.072 2.367 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.540 -24.872 0.928 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.509 -23.877 -0.080 1.00 0.00 H new ATOM 618 N GLY A 39 5.355 -21.992 -0.848 1.00 0.00 N ATOM 619 CA GLY A 39 4.023 -22.225 -1.393 1.00 0.00 C ATOM 620 C GLY A 39 4.093 -22.907 -2.753 1.00 0.00 C ATOM 621 O GLY A 39 5.149 -22.957 -3.383 1.00 0.00 O ATOM 0 H GLY A 39 6.113 -22.055 -1.528 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.448 -22.843 -0.703 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.495 -21.276 -1.486 1.00 0.00 H new ATOM 625 N LYS A 40 2.955 -23.430 -3.200 1.00 0.00 N ATOM 626 CA LYS A 40 2.894 -24.108 -4.487 1.00 0.00 C ATOM 627 C LYS A 40 1.879 -23.415 -5.395 1.00 0.00 C ATOM 628 O LYS A 40 1.057 -22.629 -4.923 1.00 0.00 O ATOM 629 CB LYS A 40 2.484 -25.568 -4.285 1.00 0.00 C ATOM 630 CG LYS A 40 3.732 -26.432 -4.092 1.00 0.00 C ATOM 631 CD LYS A 40 3.325 -27.794 -3.524 1.00 0.00 C ATOM 632 CE LYS A 40 4.368 -28.844 -3.914 1.00 0.00 C ATOM 633 NZ LYS A 40 4.630 -29.739 -2.752 1.00 0.00 N ATOM 0 H LYS A 40 2.070 -23.397 -2.694 1.00 0.00 H new ATOM 0 HA LYS A 40 3.878 -24.069 -4.953 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.831 -25.656 -3.416 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.917 -25.919 -5.147 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.248 -26.562 -5.043 1.00 0.00 H new ATOM 0 HG3 LYS A 40 4.429 -25.937 -3.416 1.00 0.00 H new ATOM 0 HD2 LYS A 40 3.240 -27.736 -2.439 1.00 0.00 H new ATOM 0 HD3 LYS A 40 2.345 -28.081 -3.906 1.00 0.00 H new ATOM 0 HE2 LYS A 40 4.012 -29.427 -4.763 1.00 0.00 H new ATOM 0 HE3 LYS A 40 5.291 -28.356 -4.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 5.339 -30.453 -3.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 4.987 -29.176 -1.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 3.748 -30.214 -2.474 1.00 0.00 H new ATOM 647 N PRO A 41 1.906 -23.692 -6.675 1.00 0.00 N ATOM 648 CA PRO A 41 0.963 -23.092 -7.645 1.00 0.00 C ATOM 649 C PRO A 41 -0.220 -24.007 -7.931 1.00 0.00 C ATOM 650 O PRO A 41 -0.199 -25.192 -7.601 1.00 0.00 O ATOM 651 CB PRO A 41 1.830 -22.964 -8.884 1.00 0.00 C ATOM 652 CG PRO A 41 2.702 -24.179 -8.849 1.00 0.00 C ATOM 653 CD PRO A 41 2.844 -24.590 -7.370 1.00 0.00 C ATOM 0 HA PRO A 41 0.526 -22.158 -7.292 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.226 -22.933 -9.791 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.421 -22.049 -8.863 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.261 -24.987 -9.433 1.00 0.00 H new ATOM 0 HG3 PRO A 41 3.678 -23.966 -9.285 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.585 -25.638 -7.217 1.00 0.00 H new ATOM 0 HD3 PRO A 41 3.865 -24.459 -7.013 1.00 0.00 H new ATOM 661 N GLY A 42 -1.246 -23.445 -8.547 1.00 0.00 N ATOM 662 CA GLY A 42 -2.439 -24.214 -8.880 1.00 0.00 C ATOM 663 C GLY A 42 -3.124 -23.652 -10.121 1.00 0.00 C ATOM 664 O GLY A 42 -2.980 -22.472 -10.440 1.00 0.00 O ATOM 0 H GLY A 42 -1.280 -22.465 -8.827 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.168 -25.256 -9.050 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.132 -24.198 -8.039 1.00 0.00 H new ATOM 668 N PHE A 43 -3.871 -24.505 -10.813 1.00 0.00 N ATOM 669 CA PHE A 43 -4.579 -24.083 -12.016 1.00 0.00 C ATOM 670 C PHE A 43 -5.857 -23.343 -11.638 1.00 0.00 C ATOM 671 O PHE A 43 -6.759 -23.917 -11.028 1.00 0.00 O ATOM 672 CB PHE A 43 -4.921 -25.304 -12.873 1.00 0.00 C ATOM 673 CG PHE A 43 -3.738 -26.244 -12.899 1.00 0.00 C ATOM 674 CD1 PHE A 43 -2.801 -26.160 -13.935 1.00 0.00 C ATOM 675 CD2 PHE A 43 -3.576 -27.194 -11.883 1.00 0.00 C ATOM 676 CE1 PHE A 43 -1.701 -27.026 -13.957 1.00 0.00 C ATOM 677 CE2 PHE A 43 -2.476 -28.061 -11.905 1.00 0.00 C ATOM 678 CZ PHE A 43 -1.540 -27.977 -12.943 1.00 0.00 C ATOM 0 H PHE A 43 -4.002 -25.486 -10.564 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.937 -23.413 -12.587 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.796 -25.813 -12.468 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -5.174 -24.992 -13.886 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -2.926 -25.427 -14.718 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -4.299 -27.258 -11.083 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -0.977 -26.960 -14.756 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -2.350 -28.794 -11.122 1.00 0.00 H new ATOM 0 HZ PHE A 43 -0.693 -28.647 -12.961 1.00 0.00 H new ATOM 688 N PHE A 44 -5.924 -22.062 -11.989 1.00 0.00 N ATOM 689 CA PHE A 44 -7.095 -21.257 -11.663 1.00 0.00 C ATOM 690 C PHE A 44 -7.210 -21.108 -10.151 1.00 0.00 C ATOM 691 O PHE A 44 -8.297 -20.912 -9.611 1.00 0.00 O ATOM 692 CB PHE A 44 -8.357 -21.918 -12.212 1.00 0.00 C ATOM 693 CG PHE A 44 -8.003 -22.754 -13.419 1.00 0.00 C ATOM 694 CD1 PHE A 44 -7.092 -22.270 -14.365 1.00 0.00 C ATOM 695 CD2 PHE A 44 -8.587 -24.015 -13.590 1.00 0.00 C ATOM 696 CE1 PHE A 44 -6.764 -23.048 -15.483 1.00 0.00 C ATOM 697 CE2 PHE A 44 -8.259 -24.792 -14.707 1.00 0.00 C ATOM 698 CZ PHE A 44 -7.348 -24.309 -15.653 1.00 0.00 C ATOM 0 H PHE A 44 -5.190 -21.564 -12.493 1.00 0.00 H new ATOM 0 HA PHE A 44 -6.985 -20.272 -12.117 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -8.816 -22.543 -11.446 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -9.089 -21.158 -12.485 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -6.642 -21.297 -14.233 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -9.290 -24.388 -12.860 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -6.061 -22.675 -16.213 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -8.709 -25.765 -14.839 1.00 0.00 H new ATOM 0 HZ PHE A 44 -7.095 -24.909 -16.515 1.00 0.00 H new ATOM 708 N LYS A 45 -6.067 -21.210 -9.488 1.00 0.00 N ATOM 709 CA LYS A 45 -5.996 -21.098 -8.037 1.00 0.00 C ATOM 710 C LYS A 45 -4.607 -21.514 -7.559 1.00 0.00 C ATOM 711 O LYS A 45 -3.799 -22.012 -8.343 1.00 0.00 O ATOM 712 CB LYS A 45 -7.051 -21.993 -7.383 1.00 0.00 C ATOM 713 CG LYS A 45 -6.986 -23.397 -7.986 1.00 0.00 C ATOM 714 CD LYS A 45 -8.381 -23.832 -8.442 1.00 0.00 C ATOM 715 CE LYS A 45 -8.290 -25.208 -9.104 1.00 0.00 C ATOM 716 NZ LYS A 45 -6.881 -25.690 -9.046 1.00 0.00 N ATOM 0 H LYS A 45 -5.166 -21.372 -9.938 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.186 -20.063 -7.754 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.884 -22.041 -6.307 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.044 -21.569 -7.532 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.298 -23.408 -8.831 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -6.598 -24.101 -7.250 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -9.059 -23.870 -7.590 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -8.790 -23.105 -9.143 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.949 -25.913 -8.597 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -8.624 -25.149 -10.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.830 -26.660 -9.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -6.277 -25.067 -9.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.551 -25.680 -8.060 1.00 0.00 H new ATOM 730 N CYS A 46 -4.331 -21.309 -6.278 1.00 0.00 N ATOM 731 CA CYS A 46 -3.026 -21.673 -5.733 1.00 0.00 C ATOM 732 C CYS A 46 -3.109 -21.908 -4.227 1.00 0.00 C ATOM 733 O CYS A 46 -3.996 -21.387 -3.552 1.00 0.00 O ATOM 734 CB CYS A 46 -2.009 -20.567 -6.031 1.00 0.00 C ATOM 735 SG CYS A 46 -1.902 -20.313 -7.821 1.00 0.00 S ATOM 0 H CYS A 46 -4.979 -20.900 -5.605 1.00 0.00 H new ATOM 0 HA CYS A 46 -2.704 -22.600 -6.208 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.307 -19.641 -5.539 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.032 -20.840 -5.632 1.00 0.00 H new ATOM 740 N THR A 47 -2.173 -22.701 -3.713 1.00 0.00 N ATOM 741 CA THR A 47 -2.135 -23.013 -2.287 1.00 0.00 C ATOM 742 C THR A 47 -0.741 -22.758 -1.723 1.00 0.00 C ATOM 743 O THR A 47 0.256 -23.216 -2.281 1.00 0.00 O ATOM 744 CB THR A 47 -2.510 -24.479 -2.060 1.00 0.00 C ATOM 745 OG1 THR A 47 -1.763 -25.298 -2.949 1.00 0.00 O ATOM 746 CG2 THR A 47 -4.005 -24.675 -2.317 1.00 0.00 C ATOM 0 H THR A 47 -1.432 -23.138 -4.261 1.00 0.00 H new ATOM 0 HA THR A 47 -2.851 -22.370 -1.776 1.00 0.00 H new ATOM 0 HB THR A 47 -2.284 -24.756 -1.030 1.00 0.00 H new ATOM 0 HG1 THR A 47 -0.883 -24.895 -3.104 1.00 0.00 H new ATOM 0 HG21 THR A 47 -4.268 -25.720 -2.154 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.577 -24.046 -1.635 1.00 0.00 H new ATOM 0 HG23 THR A 47 -4.237 -24.398 -3.346 1.00 0.00 H new ATOM 754 N CYS A 48 -0.678 -22.029 -0.614 1.00 0.00 N ATOM 755 CA CYS A 48 0.604 -21.726 0.011 1.00 0.00 C ATOM 756 C CYS A 48 0.585 -22.114 1.485 1.00 0.00 C ATOM 757 O CYS A 48 -0.476 -22.359 2.060 1.00 0.00 O ATOM 758 CB CYS A 48 0.920 -20.237 -0.124 1.00 0.00 C ATOM 759 SG CYS A 48 -0.012 -19.541 -1.512 1.00 0.00 S ATOM 0 H CYS A 48 -1.490 -21.641 -0.134 1.00 0.00 H new ATOM 0 HA CYS A 48 1.377 -22.304 -0.497 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.663 -19.715 0.798 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.989 -20.095 -0.283 1.00 0.00 H new ATOM 764 N TYR A 49 1.765 -22.170 2.094 1.00 0.00 N ATOM 765 CA TYR A 49 1.867 -22.530 3.503 1.00 0.00 C ATOM 766 C TYR A 49 2.898 -21.652 4.197 1.00 0.00 C ATOM 767 O TYR A 49 3.854 -21.202 3.573 1.00 0.00 O ATOM 768 CB TYR A 49 2.271 -23.998 3.637 1.00 0.00 C ATOM 769 CG TYR A 49 1.241 -24.867 2.954 1.00 0.00 C ATOM 770 CD1 TYR A 49 1.298 -25.058 1.568 1.00 0.00 C ATOM 771 CD2 TYR A 49 0.231 -25.481 3.704 1.00 0.00 C ATOM 772 CE1 TYR A 49 0.346 -25.862 0.932 1.00 0.00 C ATOM 773 CE2 TYR A 49 -0.722 -26.287 3.068 1.00 0.00 C ATOM 774 CZ TYR A 49 -0.664 -26.477 1.682 1.00 0.00 C ATOM 775 OH TYR A 49 -1.603 -27.269 1.055 1.00 0.00 O ATOM 0 H TYR A 49 2.656 -21.973 1.639 1.00 0.00 H new ATOM 0 HA TYR A 49 0.896 -22.378 3.974 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.252 -24.159 3.190 1.00 0.00 H new ATOM 0 HB3 TYR A 49 2.352 -24.270 4.690 1.00 0.00 H new ATOM 0 HD1 TYR A 49 2.077 -24.584 0.990 1.00 0.00 H new ATOM 0 HD2 TYR A 49 0.187 -25.333 4.773 1.00 0.00 H new ATOM 0 HE1 TYR A 49 0.390 -26.008 -0.137 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -1.501 -26.762 3.646 1.00 0.00 H new ATOM 0 HH TYR A 49 -2.231 -27.620 1.720 1.00 0.00 H new ATOM 785 N PHE A 50 2.697 -21.410 5.488 1.00 0.00 N ATOM 786 CA PHE A 50 3.624 -20.578 6.247 1.00 0.00 C ATOM 787 C PHE A 50 4.534 -21.445 7.111 1.00 0.00 C ATOM 788 O PHE A 50 4.137 -21.901 8.183 1.00 0.00 O ATOM 789 CB PHE A 50 2.840 -19.604 7.131 1.00 0.00 C ATOM 790 CG PHE A 50 3.759 -18.892 8.106 1.00 0.00 C ATOM 791 CD1 PHE A 50 3.214 -18.316 9.261 1.00 0.00 C ATOM 792 CD2 PHE A 50 5.140 -18.799 7.865 1.00 0.00 C ATOM 793 CE1 PHE A 50 4.043 -17.648 10.171 1.00 0.00 C ATOM 794 CE2 PHE A 50 5.965 -18.130 8.778 1.00 0.00 C ATOM 795 CZ PHE A 50 5.417 -17.556 9.930 1.00 0.00 C ATOM 0 H PHE A 50 1.910 -21.773 6.026 1.00 0.00 H new ATOM 0 HA PHE A 50 4.242 -20.014 5.548 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.329 -18.871 6.506 1.00 0.00 H new ATOM 0 HB3 PHE A 50 2.070 -20.146 7.681 1.00 0.00 H new ATOM 0 HD1 PHE A 50 2.153 -18.387 9.450 1.00 0.00 H new ATOM 0 HD2 PHE A 50 5.565 -19.243 6.977 1.00 0.00 H new ATOM 0 HE1 PHE A 50 3.620 -17.203 11.060 1.00 0.00 H new ATOM 0 HE2 PHE A 50 7.026 -18.057 8.592 1.00 0.00 H new ATOM 0 HZ PHE A 50 6.055 -17.042 10.633 1.00 0.00 H new ATOM 805 N THR A 51 5.754 -21.673 6.635 1.00 0.00 N ATOM 806 CA THR A 51 6.709 -22.492 7.373 1.00 0.00 C ATOM 807 C THR A 51 6.603 -22.226 8.871 1.00 0.00 C ATOM 808 O THR A 51 7.279 -21.346 9.404 1.00 0.00 O ATOM 809 CB THR A 51 8.133 -22.191 6.899 1.00 0.00 C ATOM 810 OG1 THR A 51 8.167 -22.188 5.480 1.00 0.00 O ATOM 811 CG2 THR A 51 9.089 -23.259 7.432 1.00 0.00 C ATOM 0 H THR A 51 6.103 -21.306 5.749 1.00 0.00 H new ATOM 0 HA THR A 51 6.477 -23.541 7.186 1.00 0.00 H new ATOM 0 HB THR A 51 8.441 -21.214 7.273 1.00 0.00 H new ATOM 0 HG1 THR A 51 9.090 -22.314 5.175 1.00 0.00 H new ATOM 0 HG21 THR A 51 10.102 -23.042 7.093 1.00 0.00 H new ATOM 0 HG22 THR A 51 9.063 -23.259 8.522 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.784 -24.238 7.062 1.00 0.00 H new ATOM 819 N THR A 52 5.751 -22.993 9.544 1.00 0.00 N ATOM 820 CA THR A 52 5.564 -22.833 10.982 1.00 0.00 C ATOM 821 C THR A 52 5.038 -24.122 11.603 1.00 0.00 C ATOM 822 O THR A 52 3.829 -24.352 11.650 1.00 0.00 O ATOM 823 CB THR A 52 4.580 -21.694 11.259 1.00 0.00 C ATOM 824 OG1 THR A 52 3.494 -21.776 10.346 1.00 0.00 O ATOM 825 CG2 THR A 52 5.292 -20.353 11.091 1.00 0.00 C ATOM 0 H THR A 52 5.183 -23.727 9.121 1.00 0.00 H new ATOM 0 HA THR A 52 6.530 -22.596 11.428 1.00 0.00 H new ATOM 0 HB THR A 52 4.203 -21.777 12.278 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.780 -21.449 9.467 1.00 0.00 H new ATOM 0 HG21 THR A 52 4.591 -19.542 11.288 1.00 0.00 H new ATOM 0 HG22 THR A 52 6.124 -20.292 11.793 1.00 0.00 H new ATOM 0 HG23 THR A 52 5.670 -20.267 10.072 1.00 0.00 H new