USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=13 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 : amide:sc= -4.06! X(o=-4.1!,f=-3.7) USER MOD Set 1.2: A 51 THR OG1 : rot 180:sc=-0.00927 USER MOD Set 2.1: A 4 LYS NZ :NH3+ 153:sc= 0.0196 (180deg=-1.67!) USER MOD Set 2.2: A 47 THR OG1 : rot 45:sc= 0.224 USER MOD Set 2.3: A 49 TYR OH : rot 180:sc= -0.0569 USER MOD Single : A 5 LYS NZ :NH3+ -156:sc= -0.0328 (180deg=-0.332) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.493 USER MOD Single : A 9 TYR OH : rot 38:sc= -2.3 USER MOD Single : A 17 LYS NZ :NH3+ 169:sc= -1.41 (180deg=-1.68!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -141:sc= 0.666 (180deg=0.0564) USER MOD Single : A 26 THR OG1 : rot 74:sc= 0.716 USER MOD Single : A 40 LYS NZ :NH3+ 179:sc= -3.54! (180deg=-3.62!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 THR OG1 : rot 45:sc= 0.259 USER MOD ----------------------------------------------------------------- ATOM 34 N ILE A 3 -0.100 -24.542 8.783 1.00 0.00 N ATOM 35 CA ILE A 3 -1.095 -23.589 8.302 1.00 0.00 C ATOM 36 C ILE A 3 -1.230 -23.664 6.784 1.00 0.00 C ATOM 37 O ILE A 3 -0.235 -23.765 6.066 1.00 0.00 O ATOM 38 CB ILE A 3 -0.696 -22.169 8.711 1.00 0.00 C ATOM 39 CG1 ILE A 3 -1.361 -21.161 7.769 1.00 0.00 C ATOM 40 CG2 ILE A 3 0.824 -22.022 8.625 1.00 0.00 C ATOM 41 CD1 ILE A 3 -1.164 -19.743 8.313 1.00 0.00 C ATOM 0 HA ILE A 3 -2.056 -23.843 8.750 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.022 -21.980 9.734 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.930 -21.242 6.771 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.424 -21.381 7.676 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.109 -21.011 8.916 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.297 -22.740 9.295 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.150 -22.211 7.602 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.638 -19.027 7.642 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -1.616 -19.667 9.302 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.098 -19.525 8.383 1.00 0.00 H new ATOM 53 N LYS A 4 -2.468 -23.613 6.304 1.00 0.00 N ATOM 54 CA LYS A 4 -2.727 -23.674 4.870 1.00 0.00 C ATOM 55 C LYS A 4 -3.143 -22.304 4.346 1.00 0.00 C ATOM 56 O LYS A 4 -4.241 -21.826 4.635 1.00 0.00 O ATOM 57 CB LYS A 4 -3.831 -24.695 4.584 1.00 0.00 C ATOM 58 CG LYS A 4 -3.480 -25.498 3.329 1.00 0.00 C ATOM 59 CD LYS A 4 -4.400 -26.716 3.232 1.00 0.00 C ATOM 60 CE LYS A 4 -4.550 -27.131 1.766 1.00 0.00 C ATOM 61 NZ LYS A 4 -3.321 -26.747 1.015 1.00 0.00 N ATOM 0 H LYS A 4 -3.304 -23.530 6.883 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.812 -23.980 4.363 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.949 -25.366 5.435 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.784 -24.185 4.446 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.590 -24.874 2.442 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.438 -25.817 3.367 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.990 -27.541 3.814 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.376 -26.481 3.656 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.711 -28.207 1.696 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.423 -26.648 1.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.198 -27.383 0.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.412 -25.768 0.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.494 -26.822 1.641 1.00 0.00 H new ATOM 75 N LYS A 5 -2.259 -21.678 3.578 1.00 0.00 N ATOM 76 CA LYS A 5 -2.542 -20.360 3.020 1.00 0.00 C ATOM 77 C LYS A 5 -2.674 -20.442 1.503 1.00 0.00 C ATOM 78 O LYS A 5 -1.677 -20.544 0.793 1.00 0.00 O ATOM 79 CB LYS A 5 -1.412 -19.396 3.388 1.00 0.00 C ATOM 80 CG LYS A 5 -1.677 -18.025 2.764 1.00 0.00 C ATOM 81 CD LYS A 5 -3.094 -17.569 3.115 1.00 0.00 C ATOM 82 CE LYS A 5 -3.170 -16.043 3.058 1.00 0.00 C ATOM 83 NZ LYS A 5 -2.468 -15.468 4.239 1.00 0.00 N ATOM 0 H LYS A 5 -1.346 -22.058 3.328 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.483 -19.996 3.433 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.338 -19.304 4.472 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.458 -19.788 3.035 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.949 -17.301 3.130 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.558 -18.077 1.682 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.810 -18.005 2.419 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.364 -17.920 4.111 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.714 -15.679 2.137 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.211 -15.720 3.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.841 -14.517 4.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.623 -16.079 5.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -1.449 -15.406 4.041 1.00 0.00 H new ATOM 97 N ASP A 6 -3.910 -20.393 1.015 1.00 0.00 N ATOM 98 CA ASP A 6 -4.160 -20.464 -0.422 1.00 0.00 C ATOM 99 C ASP A 6 -5.042 -19.306 -0.876 1.00 0.00 C ATOM 100 O ASP A 6 -6.007 -18.948 -0.200 1.00 0.00 O ATOM 101 CB ASP A 6 -4.847 -21.787 -0.766 1.00 0.00 C ATOM 102 CG ASP A 6 -6.286 -21.773 -0.264 1.00 0.00 C ATOM 103 OD1 ASP A 6 -6.500 -22.149 0.877 1.00 0.00 O ATOM 104 OD2 ASP A 6 -7.156 -21.388 -1.028 1.00 0.00 O ATOM 0 H ASP A 6 -4.749 -20.305 1.588 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.202 -20.401 -0.938 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.831 -21.945 -1.844 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.304 -22.617 -0.314 1.00 0.00 H new ATOM 109 N THR A 7 -4.709 -18.727 -2.025 1.00 0.00 N ATOM 110 CA THR A 7 -5.487 -17.614 -2.558 1.00 0.00 C ATOM 111 C THR A 7 -5.979 -17.937 -3.969 1.00 0.00 C ATOM 112 O THR A 7 -5.505 -18.889 -4.590 1.00 0.00 O ATOM 113 CB THR A 7 -4.635 -16.344 -2.588 1.00 0.00 C ATOM 114 OG1 THR A 7 -4.639 -15.803 -3.902 1.00 0.00 O ATOM 115 CG2 THR A 7 -3.202 -16.681 -2.176 1.00 0.00 C ATOM 0 H THR A 7 -3.914 -19.006 -2.600 1.00 0.00 H new ATOM 0 HA THR A 7 -6.349 -17.453 -1.911 1.00 0.00 H new ATOM 0 HB THR A 7 -5.048 -15.612 -1.894 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.095 -14.988 -3.922 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.595 -15.776 -2.197 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.201 -17.095 -1.168 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.787 -17.413 -2.869 1.00 0.00 H new ATOM 123 N PRO A 8 -6.913 -17.176 -4.488 1.00 0.00 N ATOM 124 CA PRO A 8 -7.470 -17.392 -5.845 1.00 0.00 C ATOM 125 C PRO A 8 -6.801 -16.501 -6.890 1.00 0.00 C ATOM 126 O PRO A 8 -6.522 -15.332 -6.630 1.00 0.00 O ATOM 127 CB PRO A 8 -8.922 -16.979 -5.648 1.00 0.00 C ATOM 128 CG PRO A 8 -8.867 -15.853 -4.658 1.00 0.00 C ATOM 129 CD PRO A 8 -7.569 -16.024 -3.847 1.00 0.00 C ATOM 0 HA PRO A 8 -7.328 -18.409 -6.211 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.373 -16.659 -6.587 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.522 -17.808 -5.272 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.878 -14.890 -5.169 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.737 -15.875 -4.001 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.946 -15.131 -3.893 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.776 -16.215 -2.794 1.00 0.00 H new ATOM 137 N TYR A 9 -6.552 -17.062 -8.071 1.00 0.00 N ATOM 138 CA TYR A 9 -5.916 -16.305 -9.145 1.00 0.00 C ATOM 139 C TYR A 9 -5.562 -17.229 -10.306 1.00 0.00 C ATOM 140 O TYR A 9 -5.772 -18.437 -10.225 1.00 0.00 O ATOM 141 CB TYR A 9 -4.649 -15.614 -8.630 1.00 0.00 C ATOM 142 CG TYR A 9 -3.822 -15.135 -9.799 1.00 0.00 C ATOM 143 CD1 TYR A 9 -4.019 -13.850 -10.321 1.00 0.00 C ATOM 144 CD2 TYR A 9 -2.861 -15.978 -10.365 1.00 0.00 C ATOM 145 CE1 TYR A 9 -3.254 -13.412 -11.409 1.00 0.00 C ATOM 146 CE2 TYR A 9 -2.097 -15.542 -11.453 1.00 0.00 C ATOM 147 CZ TYR A 9 -2.293 -14.258 -11.975 1.00 0.00 C ATOM 148 OH TYR A 9 -1.540 -13.827 -13.049 1.00 0.00 O ATOM 0 H TYR A 9 -6.778 -18.028 -8.307 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.617 -15.547 -9.495 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.916 -14.772 -7.991 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -4.068 -16.305 -8.020 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.761 -13.197 -9.884 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.708 -16.968 -9.961 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.405 -12.421 -11.812 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -1.357 -16.196 -11.890 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.319 -12.879 -12.934 1.00 0.00 H new ATOM 303 N LYS A 17 2.465 -20.538 -11.682 1.00 0.00 N ATOM 304 CA LYS A 17 3.709 -20.784 -10.963 1.00 0.00 C ATOM 305 C LYS A 17 3.990 -19.658 -9.972 1.00 0.00 C ATOM 306 O LYS A 17 3.625 -19.746 -8.800 1.00 0.00 O ATOM 307 CB LYS A 17 4.868 -20.899 -11.954 1.00 0.00 C ATOM 308 CG LYS A 17 4.754 -22.219 -12.716 1.00 0.00 C ATOM 309 CD LYS A 17 5.879 -22.317 -13.748 1.00 0.00 C ATOM 310 CE LYS A 17 5.962 -23.751 -14.272 1.00 0.00 C ATOM 311 NZ LYS A 17 4.836 -24.549 -13.710 1.00 0.00 N ATOM 0 HA LYS A 17 3.609 -21.718 -10.410 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.850 -20.061 -12.651 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.820 -20.853 -11.425 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.811 -23.057 -12.021 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.786 -22.281 -13.212 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.694 -21.627 -14.571 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.828 -22.027 -13.297 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.917 -23.755 -15.361 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.915 -24.198 -13.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.778 -25.463 -14.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.998 -24.712 -12.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.944 -24.030 -13.839 1.00 0.00 H new ATOM 325 N SER A 18 4.644 -18.605 -10.449 1.00 0.00 N ATOM 326 CA SER A 18 4.970 -17.469 -9.592 1.00 0.00 C ATOM 327 C SER A 18 3.848 -16.435 -9.620 1.00 0.00 C ATOM 328 O SER A 18 3.520 -15.834 -8.598 1.00 0.00 O ATOM 329 CB SER A 18 6.276 -16.824 -10.057 1.00 0.00 C ATOM 330 OG SER A 18 7.285 -17.053 -9.084 1.00 0.00 O ATOM 0 H SER A 18 4.957 -18.513 -11.415 1.00 0.00 H new ATOM 0 HA SER A 18 5.087 -17.830 -8.570 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.579 -17.241 -11.017 1.00 0.00 H new ATOM 0 HB3 SER A 18 6.134 -15.754 -10.205 1.00 0.00 H new ATOM 0 HG SER A 18 8.124 -16.642 -9.380 1.00 0.00 H new ATOM 336 N GLU A 19 3.267 -16.231 -10.798 1.00 0.00 N ATOM 337 CA GLU A 19 2.186 -15.265 -10.949 1.00 0.00 C ATOM 338 C GLU A 19 1.046 -15.575 -9.984 1.00 0.00 C ATOM 339 O GLU A 19 0.201 -14.722 -9.713 1.00 0.00 O ATOM 340 CB GLU A 19 1.661 -15.292 -12.385 1.00 0.00 C ATOM 341 CG GLU A 19 1.167 -13.898 -12.776 1.00 0.00 C ATOM 342 CD GLU A 19 2.343 -12.931 -12.859 1.00 0.00 C ATOM 343 OE1 GLU A 19 2.224 -11.836 -12.334 1.00 0.00 O ATOM 344 OE2 GLU A 19 3.346 -13.300 -13.448 1.00 0.00 O ATOM 0 H GLU A 19 3.525 -16.718 -11.656 1.00 0.00 H new ATOM 0 HA GLU A 19 2.578 -14.274 -10.721 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.449 -15.614 -13.065 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.850 -16.015 -12.473 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.653 -13.942 -13.736 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.443 -13.541 -12.043 1.00 0.00 H new ATOM 351 N CYS A 20 1.030 -16.799 -9.467 1.00 0.00 N ATOM 352 CA CYS A 20 -0.011 -17.209 -8.530 1.00 0.00 C ATOM 353 C CYS A 20 0.474 -17.040 -7.100 1.00 0.00 C ATOM 354 O CYS A 20 -0.220 -16.472 -6.256 1.00 0.00 O ATOM 355 CB CYS A 20 -0.389 -18.670 -8.776 1.00 0.00 C ATOM 356 SG CYS A 20 -2.157 -18.901 -8.467 1.00 0.00 S ATOM 0 H CYS A 20 1.720 -17.520 -9.678 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.888 -16.580 -8.684 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.149 -18.950 -9.802 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.192 -19.321 -8.123 1.00 0.00 H new ATOM 361 N LEU A 21 1.674 -17.537 -6.836 1.00 0.00 N ATOM 362 CA LEU A 21 2.254 -17.437 -5.508 1.00 0.00 C ATOM 363 C LEU A 21 2.586 -15.983 -5.187 1.00 0.00 C ATOM 364 O LEU A 21 2.553 -15.568 -4.029 1.00 0.00 O ATOM 365 CB LEU A 21 3.522 -18.288 -5.439 1.00 0.00 C ATOM 366 CG LEU A 21 3.497 -19.143 -4.171 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.401 -18.233 -2.946 1.00 0.00 C ATOM 368 CD2 LEU A 21 2.282 -20.077 -4.211 1.00 0.00 C ATOM 0 H LEU A 21 2.261 -18.011 -7.522 1.00 0.00 H new ATOM 0 HA LEU A 21 1.534 -17.801 -4.776 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.592 -18.927 -6.319 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.403 -17.647 -5.440 1.00 0.00 H new ATOM 0 HG LEU A 21 4.410 -19.736 -4.112 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.383 -18.841 -2.042 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.264 -17.567 -2.919 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.488 -17.641 -3.003 1.00 0.00 H new ATOM 0 HD21 LEU A 21 2.262 -20.687 -3.308 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.369 -19.484 -4.268 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.349 -20.725 -5.085 1.00 0.00 H new ATOM 380 N LYS A 22 2.897 -15.209 -6.224 1.00 0.00 N ATOM 381 CA LYS A 22 3.223 -13.799 -6.039 1.00 0.00 C ATOM 382 C LYS A 22 2.105 -13.103 -5.273 1.00 0.00 C ATOM 383 O LYS A 22 2.356 -12.373 -4.314 1.00 0.00 O ATOM 384 CB LYS A 22 3.416 -13.121 -7.398 1.00 0.00 C ATOM 385 CG LYS A 22 3.574 -11.612 -7.199 1.00 0.00 C ATOM 386 CD LYS A 22 3.828 -10.940 -8.549 1.00 0.00 C ATOM 387 CE LYS A 22 2.495 -10.497 -9.157 1.00 0.00 C ATOM 388 NZ LYS A 22 2.750 -9.687 -10.383 1.00 0.00 N ATOM 0 H LYS A 22 2.930 -15.531 -7.191 1.00 0.00 H new ATOM 0 HA LYS A 22 4.149 -13.725 -5.469 1.00 0.00 H new ATOM 0 HB2 LYS A 22 4.296 -13.527 -7.897 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.561 -13.326 -8.043 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.676 -11.200 -6.740 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.402 -11.409 -6.519 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.485 -10.080 -8.421 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.335 -11.632 -9.222 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.889 -11.369 -9.404 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.930 -9.911 -8.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.073 -8.898 -10.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.719 -9.311 -10.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.635 -10.286 -11.225 1.00 0.00 H new ATOM 402 N ALA A 23 0.869 -13.343 -5.698 1.00 0.00 N ATOM 403 CA ALA A 23 -0.284 -12.743 -5.037 1.00 0.00 C ATOM 404 C ALA A 23 -0.275 -13.098 -3.556 1.00 0.00 C ATOM 405 O ALA A 23 -0.512 -12.248 -2.698 1.00 0.00 O ATOM 406 CB ALA A 23 -1.576 -13.249 -5.680 1.00 0.00 C ATOM 0 H ALA A 23 0.641 -13.944 -6.490 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.230 -11.660 -5.147 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.433 -12.796 -5.181 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.587 -12.979 -6.736 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.631 -14.333 -5.582 1.00 0.00 H new ATOM 412 N CYS A 24 0.007 -14.365 -3.269 1.00 0.00 N ATOM 413 CA CYS A 24 0.054 -14.838 -1.889 1.00 0.00 C ATOM 414 C CYS A 24 1.053 -14.021 -1.073 1.00 0.00 C ATOM 415 O CYS A 24 0.705 -13.449 -0.040 1.00 0.00 O ATOM 416 CB CYS A 24 0.462 -16.313 -1.866 1.00 0.00 C ATOM 417 SG CYS A 24 -0.451 -17.180 -0.569 1.00 0.00 S ATOM 0 H CYS A 24 0.206 -15.080 -3.969 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.936 -14.722 -1.448 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.260 -16.771 -2.834 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.534 -16.401 -1.690 1.00 0.00 H new ATOM 422 N ALA A 25 2.296 -13.976 -1.543 1.00 0.00 N ATOM 423 CA ALA A 25 3.342 -13.233 -0.848 1.00 0.00 C ATOM 424 C ALA A 25 2.893 -11.805 -0.549 1.00 0.00 C ATOM 425 O ALA A 25 3.453 -11.140 0.322 1.00 0.00 O ATOM 426 CB ALA A 25 4.611 -13.199 -1.700 1.00 0.00 C ATOM 0 H ALA A 25 2.602 -14.442 -2.397 1.00 0.00 H new ATOM 0 HA ALA A 25 3.546 -13.738 0.096 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.387 -12.643 -1.175 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.954 -14.217 -1.882 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.397 -12.713 -2.652 1.00 0.00 H new ATOM 432 N THR A 26 1.881 -11.340 -1.273 1.00 0.00 N ATOM 433 CA THR A 26 1.371 -9.989 -1.069 1.00 0.00 C ATOM 434 C THR A 26 0.247 -9.993 -0.038 1.00 0.00 C ATOM 435 O THR A 26 -0.134 -8.945 0.483 1.00 0.00 O ATOM 436 CB THR A 26 0.854 -9.418 -2.393 1.00 0.00 C ATOM 437 OG1 THR A 26 1.766 -9.743 -3.433 1.00 0.00 O ATOM 438 CG2 THR A 26 0.728 -7.898 -2.281 1.00 0.00 C ATOM 0 H THR A 26 1.402 -11.872 -1.999 1.00 0.00 H new ATOM 0 HA THR A 26 2.185 -9.364 -0.700 1.00 0.00 H new ATOM 0 HB THR A 26 -0.123 -9.846 -2.617 1.00 0.00 H new ATOM 0 HG1 THR A 26 1.681 -10.693 -3.658 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.360 -7.493 -3.224 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.030 -7.649 -1.482 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.704 -7.467 -2.057 1.00 0.00 H new ATOM 543 N ARG A 35 4.859 -15.481 6.777 1.00 0.00 N ATOM 544 CA ARG A 35 3.521 -15.264 6.247 1.00 0.00 C ATOM 545 C ARG A 35 3.211 -16.332 5.208 1.00 0.00 C ATOM 546 O ARG A 35 2.065 -16.747 5.045 1.00 0.00 O ATOM 547 CB ARG A 35 3.423 -13.877 5.608 1.00 0.00 C ATOM 548 CG ARG A 35 4.732 -13.548 4.888 1.00 0.00 C ATOM 549 CD ARG A 35 4.438 -12.673 3.668 1.00 0.00 C ATOM 550 NE ARG A 35 5.678 -12.128 3.128 1.00 0.00 N ATOM 551 CZ ARG A 35 6.137 -10.944 3.521 1.00 0.00 C ATOM 552 NH1 ARG A 35 7.250 -10.478 3.024 1.00 0.00 N ATOM 553 NH2 ARG A 35 5.475 -10.248 4.405 1.00 0.00 N ATOM 0 HA ARG A 35 2.800 -15.325 7.062 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.592 -13.848 4.903 1.00 0.00 H new ATOM 0 HB3 ARG A 35 3.219 -13.127 6.372 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.411 -13.030 5.565 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.230 -14.467 4.578 1.00 0.00 H new ATOM 0 HD2 ARG A 35 3.928 -13.260 2.905 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.767 -11.861 3.947 1.00 0.00 H new ATOM 0 HE ARG A 35 6.202 -12.665 2.437 1.00 0.00 H new ATOM 0 HH11 ARG A 35 7.768 -11.022 2.334 1.00 0.00 H new ATOM 0 HH12 ARG A 35 7.602 -9.569 3.326 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.606 -10.613 4.794 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.827 -9.339 4.707 1.00 0.00 H new ATOM 567 N ILE A 36 4.256 -16.778 4.516 1.00 0.00 N ATOM 568 CA ILE A 36 4.115 -17.812 3.501 1.00 0.00 C ATOM 569 C ILE A 36 5.373 -18.671 3.446 1.00 0.00 C ATOM 570 O ILE A 36 5.302 -19.894 3.483 1.00 0.00 O ATOM 571 CB ILE A 36 3.878 -17.201 2.115 1.00 0.00 C ATOM 572 CG1 ILE A 36 2.906 -16.018 2.207 1.00 0.00 C ATOM 573 CG2 ILE A 36 3.296 -18.270 1.187 1.00 0.00 C ATOM 574 CD1 ILE A 36 1.489 -16.528 2.488 1.00 0.00 C ATOM 0 H ILE A 36 5.209 -16.438 4.641 1.00 0.00 H new ATOM 0 HA ILE A 36 3.255 -18.423 3.773 1.00 0.00 H new ATOM 0 HB ILE A 36 4.828 -16.841 1.720 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.221 -15.338 2.999 1.00 0.00 H new ATOM 0 HG13 ILE A 36 2.920 -15.451 1.276 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.125 -17.841 0.200 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.996 -19.101 1.105 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.351 -18.630 1.594 1.00 0.00 H new ATOM 0 HD11 ILE A 36 0.804 -15.683 2.552 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.174 -17.190 1.681 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.479 -17.075 3.431 1.00 0.00 H new ATOM 586 N GLN A 37 6.528 -18.024 3.351 1.00 0.00 N ATOM 587 CA GLN A 37 7.785 -18.754 3.282 1.00 0.00 C ATOM 588 C GLN A 37 7.867 -19.545 1.981 1.00 0.00 C ATOM 589 O GLN A 37 8.756 -19.318 1.159 1.00 0.00 O ATOM 590 CB GLN A 37 7.898 -19.707 4.470 1.00 0.00 C ATOM 591 CG GLN A 37 9.359 -19.799 4.906 1.00 0.00 C ATOM 592 CD GLN A 37 10.180 -20.505 3.832 1.00 0.00 C ATOM 593 OE1 GLN A 37 10.473 -21.695 3.956 1.00 0.00 O ATOM 594 NE2 GLN A 37 10.568 -19.841 2.777 1.00 0.00 N ATOM 0 H GLN A 37 6.620 -17.009 3.320 1.00 0.00 H new ATOM 0 HA GLN A 37 8.607 -18.038 3.313 1.00 0.00 H new ATOM 0 HB2 GLN A 37 7.282 -19.352 5.296 1.00 0.00 H new ATOM 0 HB3 GLN A 37 7.525 -20.694 4.196 1.00 0.00 H new ATOM 0 HG2 GLN A 37 9.758 -18.800 5.083 1.00 0.00 H new ATOM 0 HG3 GLN A 37 9.433 -20.343 5.848 1.00 0.00 H new ATOM 0 HE21 GLN A 37 10.324 -18.856 2.676 1.00 0.00 H new ATOM 0 HE22 GLN A 37 11.115 -20.308 2.053 1.00 0.00 H new ATOM 603 N GLU A 38 6.933 -20.474 1.796 1.00 0.00 N ATOM 604 CA GLU A 38 6.907 -21.289 0.592 1.00 0.00 C ATOM 605 C GLU A 38 5.473 -21.616 0.205 1.00 0.00 C ATOM 606 O GLU A 38 4.595 -21.715 1.062 1.00 0.00 O ATOM 607 CB GLU A 38 7.677 -22.585 0.823 1.00 0.00 C ATOM 608 CG GLU A 38 7.873 -23.308 -0.508 1.00 0.00 C ATOM 609 CD GLU A 38 8.743 -22.467 -1.435 1.00 0.00 C ATOM 610 OE1 GLU A 38 9.581 -21.739 -0.930 1.00 0.00 O ATOM 611 OE2 GLU A 38 8.558 -22.562 -2.637 1.00 0.00 O ATOM 0 H GLU A 38 6.189 -20.678 2.463 1.00 0.00 H new ATOM 0 HA GLU A 38 7.375 -20.727 -0.216 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.644 -22.369 1.277 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.133 -23.224 1.519 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.340 -24.278 -0.339 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.906 -23.496 -0.975 1.00 0.00 H new ATOM 618 N GLY A 39 5.242 -21.783 -1.089 1.00 0.00 N ATOM 619 CA GLY A 39 3.905 -22.101 -1.573 1.00 0.00 C ATOM 620 C GLY A 39 3.955 -22.763 -2.943 1.00 0.00 C ATOM 621 O GLY A 39 4.967 -22.697 -3.643 1.00 0.00 O ATOM 0 H GLY A 39 5.953 -21.705 -1.816 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.408 -22.764 -0.865 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.310 -21.190 -1.629 1.00 0.00 H new ATOM 625 N LYS A 40 2.852 -23.400 -3.320 1.00 0.00 N ATOM 626 CA LYS A 40 2.768 -24.073 -4.609 1.00 0.00 C ATOM 627 C LYS A 40 1.688 -23.416 -5.473 1.00 0.00 C ATOM 628 O LYS A 40 0.846 -22.681 -4.957 1.00 0.00 O ATOM 629 CB LYS A 40 2.433 -25.552 -4.394 1.00 0.00 C ATOM 630 CG LYS A 40 3.686 -26.295 -3.927 1.00 0.00 C ATOM 631 CD LYS A 40 4.307 -27.040 -5.109 1.00 0.00 C ATOM 632 CE LYS A 40 3.654 -28.416 -5.247 1.00 0.00 C ATOM 633 NZ LYS A 40 2.226 -28.330 -4.830 1.00 0.00 N ATOM 0 H LYS A 40 2.007 -23.464 -2.753 1.00 0.00 H new ATOM 0 HA LYS A 40 3.727 -23.990 -5.120 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.640 -25.652 -3.653 1.00 0.00 H new ATOM 0 HB3 LYS A 40 2.061 -25.990 -5.320 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.405 -25.590 -3.509 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.431 -26.998 -3.134 1.00 0.00 H new ATOM 0 HD2 LYS A 40 4.169 -26.467 -6.026 1.00 0.00 H new ATOM 0 HD3 LYS A 40 5.381 -27.149 -4.960 1.00 0.00 H new ATOM 0 HE2 LYS A 40 3.723 -28.762 -6.278 1.00 0.00 H new ATOM 0 HE3 LYS A 40 4.181 -29.144 -4.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 1.776 -29.261 -4.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 2.172 -28.034 -3.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.732 -27.635 -5.425 1.00 0.00 H new ATOM 647 N PRO A 41 1.685 -23.658 -6.763 1.00 0.00 N ATOM 648 CA PRO A 41 0.684 -23.074 -7.685 1.00 0.00 C ATOM 649 C PRO A 41 -0.476 -24.024 -7.966 1.00 0.00 C ATOM 650 O PRO A 41 -0.407 -25.217 -7.671 1.00 0.00 O ATOM 651 CB PRO A 41 1.506 -22.866 -8.944 1.00 0.00 C ATOM 652 CG PRO A 41 2.445 -24.031 -8.972 1.00 0.00 C ATOM 653 CD PRO A 41 2.637 -24.494 -7.515 1.00 0.00 C ATOM 0 HA PRO A 41 0.217 -22.174 -7.285 1.00 0.00 H new ATOM 0 HB2 PRO A 41 0.874 -22.843 -9.832 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.047 -21.920 -8.914 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.039 -24.838 -9.582 1.00 0.00 H new ATOM 0 HG3 PRO A 41 3.399 -23.746 -9.414 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.419 -25.556 -7.399 1.00 0.00 H new ATOM 0 HD3 PRO A 41 3.662 -24.340 -7.176 1.00 0.00 H new ATOM 661 N GLY A 42 -1.540 -23.478 -8.538 1.00 0.00 N ATOM 662 CA GLY A 42 -2.721 -24.269 -8.864 1.00 0.00 C ATOM 663 C GLY A 42 -3.632 -23.507 -9.820 1.00 0.00 C ATOM 664 O GLY A 42 -4.324 -22.573 -9.419 1.00 0.00 O ATOM 0 H GLY A 42 -1.611 -22.491 -8.786 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.419 -25.213 -9.317 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.265 -24.513 -7.951 1.00 0.00 H new ATOM 668 N PHE A 43 -3.627 -23.910 -11.086 1.00 0.00 N ATOM 669 CA PHE A 43 -4.458 -23.251 -12.089 1.00 0.00 C ATOM 670 C PHE A 43 -5.779 -22.794 -11.477 1.00 0.00 C ATOM 671 O PHE A 43 -6.569 -23.609 -11.003 1.00 0.00 O ATOM 672 CB PHE A 43 -4.736 -24.207 -13.250 1.00 0.00 C ATOM 673 CG PHE A 43 -4.672 -25.634 -12.759 1.00 0.00 C ATOM 674 CD1 PHE A 43 -3.430 -26.244 -12.544 1.00 0.00 C ATOM 675 CD2 PHE A 43 -5.853 -26.346 -12.519 1.00 0.00 C ATOM 676 CE1 PHE A 43 -3.370 -27.567 -12.087 1.00 0.00 C ATOM 677 CE2 PHE A 43 -5.793 -27.669 -12.063 1.00 0.00 C ATOM 678 CZ PHE A 43 -4.552 -28.278 -11.848 1.00 0.00 C ATOM 0 H PHE A 43 -3.063 -24.682 -11.441 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.921 -22.378 -12.459 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.718 -24.002 -13.676 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -4.006 -24.052 -14.044 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -2.519 -25.695 -12.730 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.811 -25.875 -12.685 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -2.413 -28.038 -11.919 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -6.704 -28.219 -11.878 1.00 0.00 H new ATOM 0 HZ PHE A 43 -4.506 -29.298 -11.497 1.00 0.00 H new ATOM 688 N PHE A 44 -6.015 -21.484 -11.496 1.00 0.00 N ATOM 689 CA PHE A 44 -7.250 -20.930 -10.944 1.00 0.00 C ATOM 690 C PHE A 44 -7.117 -20.695 -9.444 1.00 0.00 C ATOM 691 O PHE A 44 -8.113 -20.704 -8.722 1.00 0.00 O ATOM 692 CB PHE A 44 -8.412 -21.888 -11.207 1.00 0.00 C ATOM 693 CG PHE A 44 -9.666 -21.097 -11.495 1.00 0.00 C ATOM 694 CD1 PHE A 44 -10.747 -21.150 -10.607 1.00 0.00 C ATOM 695 CD2 PHE A 44 -9.749 -20.313 -12.653 1.00 0.00 C ATOM 696 CE1 PHE A 44 -11.911 -20.420 -10.876 1.00 0.00 C ATOM 697 CE2 PHE A 44 -10.912 -19.582 -12.921 1.00 0.00 C ATOM 698 CZ PHE A 44 -11.993 -19.636 -12.033 1.00 0.00 C ATOM 0 H PHE A 44 -5.374 -20.792 -11.884 1.00 0.00 H new ATOM 0 HA PHE A 44 -7.443 -19.974 -11.432 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -8.178 -22.537 -12.051 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -8.567 -22.533 -10.342 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -10.683 -21.754 -9.714 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -8.916 -20.273 -13.339 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -12.745 -20.462 -10.191 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -10.976 -18.976 -13.813 1.00 0.00 H new ATOM 0 HZ PHE A 44 -12.891 -19.073 -12.241 1.00 0.00 H new ATOM 708 N LYS A 45 -5.887 -20.482 -8.988 1.00 0.00 N ATOM 709 CA LYS A 45 -5.623 -20.238 -7.574 1.00 0.00 C ATOM 710 C LYS A 45 -4.192 -20.623 -7.220 1.00 0.00 C ATOM 711 O LYS A 45 -3.420 -21.053 -8.077 1.00 0.00 O ATOM 712 CB LYS A 45 -6.577 -21.047 -6.694 1.00 0.00 C ATOM 713 CG LYS A 45 -6.731 -22.464 -7.255 1.00 0.00 C ATOM 714 CD LYS A 45 -6.221 -23.478 -6.226 1.00 0.00 C ATOM 715 CE LYS A 45 -6.274 -24.886 -6.821 1.00 0.00 C ATOM 716 NZ LYS A 45 -6.472 -25.881 -5.727 1.00 0.00 N ATOM 0 H LYS A 45 -5.055 -20.473 -9.579 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.774 -19.174 -7.393 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.196 -21.090 -5.674 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.549 -20.556 -6.650 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -7.777 -22.662 -7.490 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -6.172 -22.561 -8.186 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.199 -23.234 -5.936 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -6.829 -23.431 -5.323 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.087 -24.957 -7.543 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.351 -25.100 -7.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.508 -26.839 -6.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.682 -25.819 -5.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -7.365 -25.680 -5.232 1.00 0.00 H new ATOM 730 N CYS A 46 -3.853 -20.472 -5.944 1.00 0.00 N ATOM 731 CA CYS A 46 -2.519 -20.812 -5.465 1.00 0.00 C ATOM 732 C CYS A 46 -2.581 -21.264 -4.010 1.00 0.00 C ATOM 733 O CYS A 46 -3.179 -20.593 -3.170 1.00 0.00 O ATOM 734 CB CYS A 46 -1.593 -19.600 -5.583 1.00 0.00 C ATOM 735 SG CYS A 46 -2.408 -18.309 -6.555 1.00 0.00 S ATOM 0 H CYS A 46 -4.483 -20.117 -5.224 1.00 0.00 H new ATOM 0 HA CYS A 46 -2.128 -21.625 -6.077 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -1.344 -19.221 -4.592 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -0.656 -19.890 -6.058 1.00 0.00 H new ATOM 740 N THR A 47 -1.958 -22.401 -3.716 1.00 0.00 N ATOM 741 CA THR A 47 -1.955 -22.920 -2.353 1.00 0.00 C ATOM 742 C THR A 47 -0.603 -22.679 -1.699 1.00 0.00 C ATOM 743 O THR A 47 0.388 -23.329 -2.031 1.00 0.00 O ATOM 744 CB THR A 47 -2.271 -24.416 -2.343 1.00 0.00 C ATOM 745 OG1 THR A 47 -1.508 -25.067 -3.349 1.00 0.00 O ATOM 746 CG2 THR A 47 -3.762 -24.629 -2.608 1.00 0.00 C ATOM 0 H THR A 47 -1.455 -22.974 -4.393 1.00 0.00 H new ATOM 0 HA THR A 47 -2.725 -22.394 -1.789 1.00 0.00 H new ATOM 0 HB THR A 47 -2.017 -24.834 -1.369 1.00 0.00 H new ATOM 0 HG1 THR A 47 -0.585 -24.738 -3.324 1.00 0.00 H new ATOM 0 HG21 THR A 47 -3.984 -25.696 -2.600 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.344 -24.132 -1.832 1.00 0.00 H new ATOM 0 HG23 THR A 47 -4.022 -24.211 -3.581 1.00 0.00 H new ATOM 754 N CYS A 48 -0.577 -21.734 -0.772 1.00 0.00 N ATOM 755 CA CYS A 48 0.650 -21.394 -0.069 1.00 0.00 C ATOM 756 C CYS A 48 0.612 -21.917 1.363 1.00 0.00 C ATOM 757 O CYS A 48 -0.458 -22.054 1.955 1.00 0.00 O ATOM 758 CB CYS A 48 0.827 -19.875 -0.052 1.00 0.00 C ATOM 759 SG CYS A 48 -0.399 -19.115 -1.146 1.00 0.00 S ATOM 0 H CYS A 48 -1.391 -21.189 -0.489 1.00 0.00 H new ATOM 0 HA CYS A 48 1.488 -21.858 -0.589 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.710 -19.495 0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.834 -19.611 -0.377 1.00 0.00 H new ATOM 764 N TYR A 49 1.788 -22.191 1.919 1.00 0.00 N ATOM 765 CA TYR A 49 1.878 -22.678 3.287 1.00 0.00 C ATOM 766 C TYR A 49 2.888 -21.833 4.044 1.00 0.00 C ATOM 767 O TYR A 49 3.979 -21.580 3.541 1.00 0.00 O ATOM 768 CB TYR A 49 2.311 -24.147 3.301 1.00 0.00 C ATOM 769 CG TYR A 49 1.473 -24.931 2.319 1.00 0.00 C ATOM 770 CD1 TYR A 49 0.569 -25.896 2.781 1.00 0.00 C ATOM 771 CD2 TYR A 49 1.600 -24.693 0.945 1.00 0.00 C ATOM 772 CE1 TYR A 49 -0.206 -26.622 1.869 1.00 0.00 C ATOM 773 CE2 TYR A 49 0.825 -25.420 0.033 1.00 0.00 C ATOM 774 CZ TYR A 49 -0.079 -26.384 0.496 1.00 0.00 C ATOM 775 OH TYR A 49 -0.844 -27.100 -0.403 1.00 0.00 O ATOM 0 H TYR A 49 2.685 -22.084 1.445 1.00 0.00 H new ATOM 0 HA TYR A 49 0.901 -22.603 3.764 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.366 -24.228 3.040 1.00 0.00 H new ATOM 0 HB3 TYR A 49 2.198 -24.561 4.303 1.00 0.00 H new ATOM 0 HD1 TYR A 49 0.470 -26.080 3.841 1.00 0.00 H new ATOM 0 HD2 TYR A 49 2.296 -23.948 0.588 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -0.903 -27.366 2.225 1.00 0.00 H new ATOM 0 HE2 TYR A 49 0.924 -25.237 -1.027 1.00 0.00 H new ATOM 0 HH TYR A 49 -0.633 -26.810 -1.315 1.00 0.00 H new ATOM 785 N PHE A 50 2.524 -21.383 5.237 1.00 0.00 N ATOM 786 CA PHE A 50 3.426 -20.546 6.017 1.00 0.00 C ATOM 787 C PHE A 50 4.188 -21.371 7.040 1.00 0.00 C ATOM 788 O PHE A 50 3.652 -21.749 8.081 1.00 0.00 O ATOM 789 CB PHE A 50 2.639 -19.447 6.731 1.00 0.00 C ATOM 790 CG PHE A 50 3.448 -18.907 7.887 1.00 0.00 C ATOM 791 CD1 PHE A 50 2.802 -18.495 9.060 1.00 0.00 C ATOM 792 CD2 PHE A 50 4.843 -18.816 7.791 1.00 0.00 C ATOM 793 CE1 PHE A 50 3.548 -17.993 10.132 1.00 0.00 C ATOM 794 CE2 PHE A 50 5.589 -18.314 8.864 1.00 0.00 C ATOM 795 CZ PHE A 50 4.941 -17.903 10.035 1.00 0.00 C ATOM 0 H PHE A 50 1.626 -21.579 5.680 1.00 0.00 H new ATOM 0 HA PHE A 50 4.143 -20.094 5.331 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.404 -18.643 6.033 1.00 0.00 H new ATOM 0 HB3 PHE A 50 1.690 -19.843 7.093 1.00 0.00 H new ATOM 0 HD1 PHE A 50 1.727 -18.565 9.137 1.00 0.00 H new ATOM 0 HD2 PHE A 50 5.343 -19.134 6.888 1.00 0.00 H new ATOM 0 HE1 PHE A 50 3.048 -17.675 11.035 1.00 0.00 H new ATOM 0 HE2 PHE A 50 6.664 -18.244 8.788 1.00 0.00 H new ATOM 0 HZ PHE A 50 5.516 -17.517 10.863 1.00 0.00 H new ATOM 805 N THR A 51 5.447 -21.640 6.728 1.00 0.00 N ATOM 806 CA THR A 51 6.296 -22.420 7.620 1.00 0.00 C ATOM 807 C THR A 51 6.209 -21.878 9.043 1.00 0.00 C ATOM 808 O THR A 51 6.482 -20.702 9.286 1.00 0.00 O ATOM 809 CB THR A 51 7.749 -22.367 7.139 1.00 0.00 C ATOM 810 OG1 THR A 51 7.796 -22.667 5.751 1.00 0.00 O ATOM 811 CG2 THR A 51 8.583 -23.388 7.913 1.00 0.00 C ATOM 0 H THR A 51 5.903 -21.332 5.869 1.00 0.00 H new ATOM 0 HA THR A 51 5.950 -23.454 7.612 1.00 0.00 H new ATOM 0 HB THR A 51 8.153 -21.369 7.310 1.00 0.00 H new ATOM 0 HG1 THR A 51 8.725 -22.632 5.440 1.00 0.00 H new ATOM 0 HG21 THR A 51 9.617 -23.349 7.569 1.00 0.00 H new ATOM 0 HG22 THR A 51 8.545 -23.157 8.977 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.182 -24.388 7.745 1.00 0.00 H new ATOM 819 N THR A 52 5.826 -22.739 9.979 1.00 0.00 N ATOM 820 CA THR A 52 5.706 -22.331 11.373 1.00 0.00 C ATOM 821 C THR A 52 6.136 -23.460 12.303 1.00 0.00 C ATOM 822 O THR A 52 5.533 -24.534 12.312 1.00 0.00 O ATOM 823 CB THR A 52 4.260 -21.935 11.681 1.00 0.00 C ATOM 824 OG1 THR A 52 3.384 -22.942 11.195 1.00 0.00 O ATOM 825 CG2 THR A 52 3.938 -20.603 11.002 1.00 0.00 C ATOM 0 H THR A 52 5.595 -23.716 9.800 1.00 0.00 H new ATOM 0 HA THR A 52 6.359 -21.474 11.536 1.00 0.00 H new ATOM 0 HB THR A 52 4.132 -21.829 12.758 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.734 -23.825 11.437 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.908 -20.322 11.222 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.612 -19.832 11.375 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.064 -20.704 9.924 1.00 0.00 H new