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 Single : A 4 LYS NZ :NH3+ -140:sc= -0.209 (180deg=-1.59!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -54:sc= 0.149 USER MOD Single : A 9 TYR OH : rot 180:sc=-0.00817 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -150:sc= 0 (180deg=-0.0263) USER MOD Single : A 26 THR OG1 : rot 72:sc= 0.336 USER MOD Single : A 37 GLN : amide:sc= -3.74! K(o=-3.7!,f=-2.1) USER MOD Single : A 40 LYS NZ :NH3+ 153:sc= -0.193 (180deg=-1.5!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 42:sc= 0.00369 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= -1.08 USER MOD Single : A 52 THR OG1 : rot -42:sc= -1.15! USER MOD ----------------------------------------------------------------- ATOM 34 N ILE A 3 -0.060 -24.963 9.114 1.00 0.00 N ATOM 35 CA ILE A 3 -0.889 -23.891 8.577 1.00 0.00 C ATOM 36 C ILE A 3 -1.050 -24.046 7.067 1.00 0.00 C ATOM 37 O ILE A 3 -0.125 -24.476 6.378 1.00 0.00 O ATOM 38 CB ILE A 3 -0.242 -22.542 8.889 1.00 0.00 C ATOM 39 CG1 ILE A 3 0.202 -22.519 10.353 1.00 0.00 C ATOM 40 CG2 ILE A 3 -1.241 -21.410 8.641 1.00 0.00 C ATOM 41 CD1 ILE A 3 0.350 -21.071 10.821 1.00 0.00 C ATOM 0 HA ILE A 3 -1.874 -23.942 9.040 1.00 0.00 H new ATOM 0 HB ILE A 3 0.622 -22.402 8.240 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.528 -23.039 10.973 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.149 -23.047 10.465 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.770 -20.453 8.866 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -1.554 -21.423 7.597 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.112 -21.546 9.283 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.666 -21.056 11.864 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.096 -20.565 10.208 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.607 -20.558 10.725 1.00 0.00 H new ATOM 53 N LYS A 4 -2.230 -23.699 6.558 1.00 0.00 N ATOM 54 CA LYS A 4 -2.495 -23.811 5.127 1.00 0.00 C ATOM 55 C LYS A 4 -2.983 -22.480 4.562 1.00 0.00 C ATOM 56 O LYS A 4 -3.893 -21.858 5.110 1.00 0.00 O ATOM 57 CB LYS A 4 -3.549 -24.891 4.875 1.00 0.00 C ATOM 58 CG LYS A 4 -3.721 -25.739 6.137 1.00 0.00 C ATOM 59 CD LYS A 4 -4.442 -24.920 7.210 1.00 0.00 C ATOM 60 CE LYS A 4 -5.657 -25.700 7.715 1.00 0.00 C ATOM 61 NZ LYS A 4 -6.516 -26.080 6.559 1.00 0.00 N ATOM 0 H LYS A 4 -3.010 -23.341 7.109 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.566 -24.084 4.627 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.498 -24.431 4.601 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.247 -25.521 4.039 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.291 -26.639 5.908 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.748 -26.063 6.505 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.764 -24.706 8.036 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.757 -23.960 6.800 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.333 -26.592 8.251 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.225 -25.093 8.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.517 -25.968 6.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.298 -25.467 5.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.334 -27.071 6.302 1.00 0.00 H new ATOM 75 N LYS A 5 -2.374 -22.052 3.460 1.00 0.00 N ATOM 76 CA LYS A 5 -2.755 -20.794 2.826 1.00 0.00 C ATOM 77 C LYS A 5 -3.226 -21.035 1.395 1.00 0.00 C ATOM 78 O LYS A 5 -2.562 -21.723 0.620 1.00 0.00 O ATOM 79 CB LYS A 5 -1.565 -19.831 2.818 1.00 0.00 C ATOM 80 CG LYS A 5 -1.992 -18.476 3.387 1.00 0.00 C ATOM 81 CD LYS A 5 -2.864 -17.745 2.363 1.00 0.00 C ATOM 82 CE LYS A 5 -3.632 -16.616 3.055 1.00 0.00 C ATOM 83 NZ LYS A 5 -2.693 -15.509 3.393 1.00 0.00 N ATOM 0 H LYS A 5 -1.620 -22.553 2.990 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.574 -20.355 3.397 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.748 -20.243 3.410 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.192 -19.708 1.801 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.544 -18.617 4.316 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.113 -17.877 3.626 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.242 -17.340 1.565 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.562 -18.443 1.900 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.424 -16.248 2.403 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.111 -16.989 3.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.215 -14.742 3.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.952 -15.865 4.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.256 -15.147 2.522 1.00 0.00 H new ATOM 97 N ASP A 6 -4.379 -20.469 1.052 1.00 0.00 N ATOM 98 CA ASP A 6 -4.932 -20.632 -0.288 1.00 0.00 C ATOM 99 C ASP A 6 -5.472 -19.308 -0.825 1.00 0.00 C ATOM 100 O ASP A 6 -6.373 -18.710 -0.239 1.00 0.00 O ATOM 101 CB ASP A 6 -6.056 -21.669 -0.265 1.00 0.00 C ATOM 102 CG ASP A 6 -5.816 -22.674 0.855 1.00 0.00 C ATOM 103 OD1 ASP A 6 -6.074 -22.332 1.998 1.00 0.00 O ATOM 104 OD2 ASP A 6 -5.376 -23.772 0.554 1.00 0.00 O ATOM 0 H ASP A 6 -4.945 -19.897 1.679 1.00 0.00 H new ATOM 0 HA ASP A 6 -4.131 -20.971 -0.945 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -7.016 -21.173 -0.120 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -6.105 -22.185 -1.224 1.00 0.00 H new ATOM 109 N THR A 7 -4.915 -18.861 -1.949 1.00 0.00 N ATOM 110 CA THR A 7 -5.348 -17.613 -2.564 1.00 0.00 C ATOM 111 C THR A 7 -6.017 -17.896 -3.911 1.00 0.00 C ATOM 112 O THR A 7 -5.895 -18.999 -4.443 1.00 0.00 O ATOM 113 CB THR A 7 -4.149 -16.686 -2.770 1.00 0.00 C ATOM 114 OG1 THR A 7 -3.424 -17.100 -3.920 1.00 0.00 O ATOM 115 CG2 THR A 7 -3.239 -16.746 -1.542 1.00 0.00 C ATOM 0 H THR A 7 -4.167 -19.343 -2.448 1.00 0.00 H new ATOM 0 HA THR A 7 -6.066 -17.128 -1.903 1.00 0.00 H new ATOM 0 HB THR A 7 -4.500 -15.663 -2.910 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.183 -18.046 -3.832 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.385 -16.085 -1.690 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.796 -16.428 -0.661 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.887 -17.768 -1.400 1.00 0.00 H new ATOM 123 N PRO A 8 -6.717 -16.938 -4.473 1.00 0.00 N ATOM 124 CA PRO A 8 -7.405 -17.103 -5.774 1.00 0.00 C ATOM 125 C PRO A 8 -6.588 -16.547 -6.938 1.00 0.00 C ATOM 126 O PRO A 8 -5.683 -15.735 -6.740 1.00 0.00 O ATOM 127 CB PRO A 8 -8.664 -16.269 -5.562 1.00 0.00 C ATOM 128 CG PRO A 8 -8.223 -15.128 -4.691 1.00 0.00 C ATOM 129 CD PRO A 8 -6.957 -15.587 -3.944 1.00 0.00 C ATOM 0 HA PRO A 8 -7.583 -18.146 -6.034 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.066 -15.911 -6.510 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.450 -16.853 -5.082 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.015 -14.243 -5.293 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.009 -14.857 -3.986 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.114 -14.924 -4.138 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.110 -15.600 -2.865 1.00 0.00 H new ATOM 137 N TYR A 9 -6.918 -16.988 -8.149 1.00 0.00 N ATOM 138 CA TYR A 9 -6.212 -16.532 -9.342 1.00 0.00 C ATOM 139 C TYR A 9 -6.779 -17.209 -10.587 1.00 0.00 C ATOM 140 O TYR A 9 -6.213 -18.180 -11.087 1.00 0.00 O ATOM 141 CB TYR A 9 -4.722 -16.857 -9.226 1.00 0.00 C ATOM 142 CG TYR A 9 -3.983 -16.278 -10.407 1.00 0.00 C ATOM 143 CD1 TYR A 9 -3.723 -17.074 -11.529 1.00 0.00 C ATOM 144 CD2 TYR A 9 -3.557 -14.946 -10.379 1.00 0.00 C ATOM 145 CE1 TYR A 9 -3.035 -16.536 -12.623 1.00 0.00 C ATOM 146 CE2 TYR A 9 -2.869 -14.408 -11.472 1.00 0.00 C ATOM 147 CZ TYR A 9 -2.608 -15.203 -12.595 1.00 0.00 C ATOM 148 OH TYR A 9 -1.930 -14.673 -13.673 1.00 0.00 O ATOM 0 H TYR A 9 -7.666 -17.657 -8.329 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.344 -15.454 -9.429 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.322 -16.448 -8.298 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -4.577 -17.937 -9.188 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.053 -18.102 -11.550 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -3.759 -14.333 -9.513 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -2.834 -17.149 -13.489 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -2.539 -13.380 -11.450 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.707 -13.736 -13.491 1.00 0.00 H new ATOM 303 N LYS A 17 0.601 -19.599 -12.320 1.00 0.00 N ATOM 304 CA LYS A 17 1.366 -20.099 -11.185 1.00 0.00 C ATOM 305 C LYS A 17 2.123 -18.964 -10.501 1.00 0.00 C ATOM 306 O LYS A 17 1.599 -18.311 -9.597 1.00 0.00 O ATOM 307 CB LYS A 17 2.358 -21.163 -11.659 1.00 0.00 C ATOM 308 CG LYS A 17 2.941 -20.750 -13.013 1.00 0.00 C ATOM 309 CD LYS A 17 4.441 -21.056 -13.041 1.00 0.00 C ATOM 310 CE LYS A 17 4.877 -21.343 -14.479 1.00 0.00 C ATOM 311 NZ LYS A 17 4.628 -22.777 -14.796 1.00 0.00 N ATOM 0 HA LYS A 17 0.672 -20.537 -10.468 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.158 -21.282 -10.928 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.859 -22.128 -11.745 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.435 -21.285 -13.817 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.773 -19.687 -13.183 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.003 -20.212 -12.641 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.660 -21.914 -12.405 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.327 -20.706 -15.171 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.935 -21.110 -14.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.924 -22.973 -15.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.172 -23.376 -14.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.614 -22.984 -14.693 1.00 0.00 H new ATOM 325 N SER A 18 3.360 -18.742 -10.933 1.00 0.00 N ATOM 326 CA SER A 18 4.191 -17.690 -10.356 1.00 0.00 C ATOM 327 C SER A 18 3.398 -16.400 -10.163 1.00 0.00 C ATOM 328 O SER A 18 3.788 -15.536 -9.378 1.00 0.00 O ATOM 329 CB SER A 18 5.387 -17.419 -11.267 1.00 0.00 C ATOM 330 OG SER A 18 6.461 -16.901 -10.492 1.00 0.00 O ATOM 0 H SER A 18 3.809 -19.274 -11.678 1.00 0.00 H new ATOM 0 HA SER A 18 4.536 -18.030 -9.380 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.694 -18.338 -11.766 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.111 -16.709 -12.047 1.00 0.00 H new ATOM 0 HG SER A 18 7.230 -16.728 -11.074 1.00 0.00 H new ATOM 336 N GLU A 19 2.291 -16.268 -10.885 1.00 0.00 N ATOM 337 CA GLU A 19 1.468 -15.069 -10.779 1.00 0.00 C ATOM 338 C GLU A 19 0.422 -15.220 -9.678 1.00 0.00 C ATOM 339 O GLU A 19 -0.025 -14.232 -9.097 1.00 0.00 O ATOM 340 CB GLU A 19 0.776 -14.788 -12.114 1.00 0.00 C ATOM 341 CG GLU A 19 1.739 -14.043 -13.042 1.00 0.00 C ATOM 342 CD GLU A 19 2.117 -12.696 -12.433 1.00 0.00 C ATOM 343 OE1 GLU A 19 3.166 -12.623 -11.813 1.00 0.00 O ATOM 344 OE2 GLU A 19 1.353 -11.760 -12.595 1.00 0.00 O ATOM 0 H GLU A 19 1.946 -16.967 -11.543 1.00 0.00 H new ATOM 0 HA GLU A 19 2.119 -14.232 -10.525 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.460 -15.723 -12.576 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.123 -14.193 -11.952 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.635 -14.641 -13.205 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.274 -13.893 -14.016 1.00 0.00 H new ATOM 351 N CYS A 20 0.041 -16.459 -9.391 1.00 0.00 N ATOM 352 CA CYS A 20 -0.949 -16.715 -8.351 1.00 0.00 C ATOM 353 C CYS A 20 -0.275 -16.793 -6.987 1.00 0.00 C ATOM 354 O CYS A 20 -0.746 -16.198 -6.017 1.00 0.00 O ATOM 355 CB CYS A 20 -1.684 -18.025 -8.634 1.00 0.00 C ATOM 356 SG CYS A 20 -2.934 -18.302 -7.353 1.00 0.00 S ATOM 0 H CYS A 20 0.397 -17.293 -9.857 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.666 -15.894 -8.348 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.156 -17.985 -9.616 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.977 -18.855 -8.653 1.00 0.00 H new ATOM 361 N LEU A 21 0.831 -17.524 -6.922 1.00 0.00 N ATOM 362 CA LEU A 21 1.562 -17.666 -5.670 1.00 0.00 C ATOM 363 C LEU A 21 2.063 -16.306 -5.196 1.00 0.00 C ATOM 364 O LEU A 21 2.044 -16.009 -4.003 1.00 0.00 O ATOM 365 CB LEU A 21 2.747 -18.615 -5.861 1.00 0.00 C ATOM 366 CG LEU A 21 3.312 -19.008 -4.495 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.837 -20.443 -4.552 1.00 0.00 C ATOM 368 CD2 LEU A 21 4.458 -18.064 -4.125 1.00 0.00 C ATOM 0 H LEU A 21 1.238 -18.023 -7.713 1.00 0.00 H new ATOM 0 HA LEU A 21 0.890 -18.079 -4.917 1.00 0.00 H new ATOM 0 HB2 LEU A 21 2.430 -19.505 -6.405 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.519 -18.133 -6.461 1.00 0.00 H new ATOM 0 HG LEU A 21 2.524 -18.938 -3.745 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.239 -20.722 -3.578 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.023 -21.118 -4.815 1.00 0.00 H new ATOM 0 HD13 LEU A 21 4.624 -20.513 -5.303 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.860 -18.344 -3.152 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.244 -18.134 -4.877 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.087 -17.040 -4.083 1.00 0.00 H new ATOM 380 N LYS A 22 2.503 -15.481 -6.142 1.00 0.00 N ATOM 381 CA LYS A 22 2.997 -14.152 -5.807 1.00 0.00 C ATOM 382 C LYS A 22 1.962 -13.404 -4.975 1.00 0.00 C ATOM 383 O LYS A 22 2.263 -12.907 -3.889 1.00 0.00 O ATOM 384 CB LYS A 22 3.294 -13.363 -7.083 1.00 0.00 C ATOM 385 CG LYS A 22 3.933 -12.022 -6.719 1.00 0.00 C ATOM 386 CD LYS A 22 3.592 -10.985 -7.790 1.00 0.00 C ATOM 387 CE LYS A 22 4.689 -9.921 -7.837 1.00 0.00 C ATOM 388 NZ LYS A 22 5.852 -10.441 -8.610 1.00 0.00 N ATOM 0 H LYS A 22 2.527 -15.707 -7.136 1.00 0.00 H new ATOM 0 HA LYS A 22 3.915 -14.257 -5.229 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.963 -13.933 -7.728 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.374 -13.199 -7.644 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.572 -11.688 -5.746 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.014 -12.133 -6.637 1.00 0.00 H new ATOM 0 HD2 LYS A 22 3.498 -11.468 -8.762 1.00 0.00 H new ATOM 0 HD3 LYS A 22 2.630 -10.522 -7.570 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.308 -9.011 -8.300 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.999 -9.658 -6.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.728 -10.012 -8.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.904 -11.474 -8.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.737 -10.200 -9.615 1.00 0.00 H new ATOM 402 N ALA A 23 0.738 -13.337 -5.490 1.00 0.00 N ATOM 403 CA ALA A 23 -0.339 -12.657 -4.782 1.00 0.00 C ATOM 404 C ALA A 23 -0.334 -13.059 -3.313 1.00 0.00 C ATOM 405 O ALA A 23 -0.646 -12.255 -2.434 1.00 0.00 O ATOM 406 CB ALA A 23 -1.687 -13.020 -5.409 1.00 0.00 C ATOM 0 H ALA A 23 0.470 -13.742 -6.387 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.185 -11.581 -4.859 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.487 -12.508 -4.874 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.696 -12.714 -6.455 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.840 -14.097 -5.345 1.00 0.00 H new ATOM 412 N CYS A 24 0.026 -14.312 -3.057 1.00 0.00 N ATOM 413 CA CYS A 24 0.075 -14.820 -1.690 1.00 0.00 C ATOM 414 C CYS A 24 1.239 -14.195 -0.927 1.00 0.00 C ATOM 415 O CYS A 24 1.143 -13.941 0.274 1.00 0.00 O ATOM 416 CB CYS A 24 0.230 -16.342 -1.704 1.00 0.00 C ATOM 417 SG CYS A 24 -0.483 -17.034 -0.193 1.00 0.00 S ATOM 0 H CYS A 24 0.287 -14.991 -3.772 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.856 -14.554 -1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.268 -16.761 -2.579 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.284 -16.610 -1.778 1.00 0.00 H new ATOM 422 N ALA A 25 2.339 -13.948 -1.634 1.00 0.00 N ATOM 423 CA ALA A 25 3.518 -13.351 -1.015 1.00 0.00 C ATOM 424 C ALA A 25 3.340 -11.842 -0.869 1.00 0.00 C ATOM 425 O ALA A 25 4.038 -11.197 -0.088 1.00 0.00 O ATOM 426 CB ALA A 25 4.755 -13.636 -1.868 1.00 0.00 C ATOM 0 H ALA A 25 2.438 -14.150 -2.629 1.00 0.00 H new ATOM 0 HA ALA A 25 3.647 -13.790 -0.026 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.631 -13.187 -1.400 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.899 -14.713 -1.951 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.617 -13.211 -2.862 1.00 0.00 H new ATOM 432 N THR A 26 2.401 -11.288 -1.629 1.00 0.00 N ATOM 433 CA THR A 26 2.139 -9.855 -1.580 1.00 0.00 C ATOM 434 C THR A 26 1.008 -9.550 -0.602 1.00 0.00 C ATOM 435 O THR A 26 0.858 -8.418 -0.145 1.00 0.00 O ATOM 436 CB THR A 26 1.762 -9.351 -2.974 1.00 0.00 C ATOM 437 OG1 THR A 26 2.653 -9.906 -3.932 1.00 0.00 O ATOM 438 CG2 THR A 26 1.855 -7.825 -3.012 1.00 0.00 C ATOM 0 H THR A 26 1.813 -11.806 -2.282 1.00 0.00 H new ATOM 0 HA THR A 26 3.042 -9.348 -1.240 1.00 0.00 H new ATOM 0 HB THR A 26 0.741 -9.655 -3.206 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.456 -10.859 -4.048 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.586 -7.469 -4.006 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.171 -7.400 -2.277 1.00 0.00 H new ATOM 0 HG23 THR A 26 2.874 -7.517 -2.780 1.00 0.00 H new ATOM 543 N ARG A 35 4.271 -15.900 7.379 1.00 0.00 N ATOM 544 CA ARG A 35 3.028 -15.578 6.692 1.00 0.00 C ATOM 545 C ARG A 35 2.854 -16.555 5.543 1.00 0.00 C ATOM 546 O ARG A 35 1.770 -17.085 5.308 1.00 0.00 O ATOM 547 CB ARG A 35 3.065 -14.152 6.138 1.00 0.00 C ATOM 548 CG ARG A 35 2.383 -13.197 7.121 1.00 0.00 C ATOM 549 CD ARG A 35 3.009 -11.807 7.002 1.00 0.00 C ATOM 550 NE ARG A 35 2.419 -10.901 7.982 1.00 0.00 N ATOM 551 CZ ARG A 35 2.782 -10.940 9.260 1.00 0.00 C ATOM 552 NH1 ARG A 35 2.242 -10.114 10.115 1.00 0.00 N ATOM 553 NH2 ARG A 35 3.674 -11.803 9.660 1.00 0.00 N ATOM 0 HA ARG A 35 2.199 -15.651 7.395 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.097 -13.843 5.973 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.562 -14.114 5.172 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.315 -13.145 6.912 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.490 -13.570 8.140 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.086 -11.871 7.158 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.855 -11.416 5.996 1.00 0.00 H new ATOM 0 HE ARG A 35 1.716 -10.226 7.681 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.543 -9.440 9.802 1.00 0.00 H new ATOM 0 HH12 ARG A 35 2.519 -10.142 11.096 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.094 -12.449 8.992 1.00 0.00 H new ATOM 0 HH22 ARG A 35 3.952 -11.832 10.641 1.00 0.00 H new ATOM 567 N ILE A 36 3.955 -16.797 4.841 1.00 0.00 N ATOM 568 CA ILE A 36 3.959 -17.722 3.722 1.00 0.00 C ATOM 569 C ILE A 36 5.226 -18.564 3.744 1.00 0.00 C ATOM 570 O ILE A 36 5.165 -19.785 3.759 1.00 0.00 O ATOM 571 CB ILE A 36 3.892 -16.961 2.397 1.00 0.00 C ATOM 572 CG1 ILE A 36 3.086 -15.666 2.577 1.00 0.00 C ATOM 573 CG2 ILE A 36 3.234 -17.845 1.334 1.00 0.00 C ATOM 574 CD1 ILE A 36 1.641 -15.991 2.968 1.00 0.00 C ATOM 0 H ILE A 36 4.858 -16.362 5.031 1.00 0.00 H new ATOM 0 HA ILE A 36 3.086 -18.368 3.812 1.00 0.00 H new ATOM 0 HB ILE A 36 4.902 -16.704 2.076 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.547 -15.046 3.346 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.099 -15.090 1.652 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.186 -17.303 0.389 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.821 -18.754 1.202 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.226 -18.108 1.653 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.081 -15.064 3.093 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.179 -16.592 2.185 1.00 0.00 H new ATOM 0 HD13 ILE A 36 1.634 -16.548 3.905 1.00 0.00 H new ATOM 586 N GLN A 37 6.377 -17.906 3.749 1.00 0.00 N ATOM 587 CA GLN A 37 7.642 -18.626 3.763 1.00 0.00 C ATOM 588 C GLN A 37 7.776 -19.484 2.504 1.00 0.00 C ATOM 589 O GLN A 37 8.715 -19.317 1.727 1.00 0.00 O ATOM 590 CB GLN A 37 7.722 -19.515 5.003 1.00 0.00 C ATOM 591 CG GLN A 37 6.993 -18.838 6.164 1.00 0.00 C ATOM 592 CD GLN A 37 7.681 -19.178 7.483 1.00 0.00 C ATOM 593 OE1 GLN A 37 8.858 -18.868 7.667 1.00 0.00 O ATOM 594 NE2 GLN A 37 7.013 -19.801 8.414 1.00 0.00 N ATOM 0 H GLN A 37 6.461 -16.889 3.744 1.00 0.00 H new ATOM 0 HA GLN A 37 8.456 -17.902 3.787 1.00 0.00 H new ATOM 0 HB2 GLN A 37 7.274 -20.487 4.796 1.00 0.00 H new ATOM 0 HB3 GLN A 37 8.764 -19.694 5.269 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.983 -17.758 6.018 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.954 -19.165 6.192 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.038 -20.056 8.258 1.00 0.00 H new ATOM 0 HE22 GLN A 37 7.466 -20.033 9.298 1.00 0.00 H new ATOM 603 N GLU A 38 6.824 -20.398 2.305 1.00 0.00 N ATOM 604 CA GLU A 38 6.841 -21.267 1.138 1.00 0.00 C ATOM 605 C GLU A 38 5.421 -21.574 0.686 1.00 0.00 C ATOM 606 O GLU A 38 4.505 -21.667 1.504 1.00 0.00 O ATOM 607 CB GLU A 38 7.560 -22.575 1.466 1.00 0.00 C ATOM 608 CG GLU A 38 7.718 -23.406 0.191 1.00 0.00 C ATOM 609 CD GLU A 38 8.121 -24.833 0.548 1.00 0.00 C ATOM 610 OE1 GLU A 38 8.650 -25.025 1.630 1.00 0.00 O ATOM 611 OE2 GLU A 38 7.894 -25.712 -0.267 1.00 0.00 O ATOM 0 H GLU A 38 6.038 -20.551 2.936 1.00 0.00 H new ATOM 0 HA GLU A 38 7.370 -20.753 0.335 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.538 -22.366 1.899 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.995 -23.136 2.210 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.782 -23.412 -0.368 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.472 -22.957 -0.455 1.00 0.00 H new ATOM 618 N GLY A 39 5.246 -21.737 -0.616 1.00 0.00 N ATOM 619 CA GLY A 39 3.931 -22.039 -1.164 1.00 0.00 C ATOM 620 C GLY A 39 4.046 -22.712 -2.526 1.00 0.00 C ATOM 621 O GLY A 39 5.103 -22.681 -3.157 1.00 0.00 O ATOM 0 H GLY A 39 5.991 -21.666 -1.309 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.388 -22.690 -0.478 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.352 -21.120 -1.257 1.00 0.00 H new ATOM 625 N LYS A 40 2.951 -23.316 -2.976 1.00 0.00 N ATOM 626 CA LYS A 40 2.941 -23.990 -4.266 1.00 0.00 C ATOM 627 C LYS A 40 1.960 -23.298 -5.211 1.00 0.00 C ATOM 628 O LYS A 40 0.992 -22.686 -4.758 1.00 0.00 O ATOM 629 CB LYS A 40 2.530 -25.453 -4.087 1.00 0.00 C ATOM 630 CG LYS A 40 3.698 -26.243 -3.495 1.00 0.00 C ATOM 631 CD LYS A 40 4.506 -26.885 -4.623 1.00 0.00 C ATOM 632 CE LYS A 40 5.986 -26.906 -4.239 1.00 0.00 C ATOM 633 NZ LYS A 40 6.117 -27.222 -2.788 1.00 0.00 N ATOM 0 H LYS A 40 2.066 -23.352 -2.470 1.00 0.00 H new ATOM 0 HA LYS A 40 3.943 -23.946 -4.693 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.662 -25.520 -3.431 1.00 0.00 H new ATOM 0 HB3 LYS A 40 2.238 -25.880 -5.047 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.336 -25.583 -2.907 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.325 -27.012 -2.818 1.00 0.00 H new ATOM 0 HD2 LYS A 40 4.152 -27.899 -4.807 1.00 0.00 H new ATOM 0 HD3 LYS A 40 4.367 -26.326 -5.548 1.00 0.00 H new ATOM 0 HE2 LYS A 40 6.517 -27.649 -4.834 1.00 0.00 H new ATOM 0 HE3 LYS A 40 6.443 -25.940 -4.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 7.036 -27.677 -2.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 6.055 -26.344 -2.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 5.352 -27.866 -2.502 1.00 0.00 H new ATOM 647 N PRO A 41 2.168 -23.383 -6.502 1.00 0.00 N ATOM 648 CA PRO A 41 1.268 -22.759 -7.497 1.00 0.00 C ATOM 649 C PRO A 41 0.245 -23.747 -8.042 1.00 0.00 C ATOM 650 O PRO A 41 0.379 -24.958 -7.869 1.00 0.00 O ATOM 651 CB PRO A 41 2.243 -22.368 -8.592 1.00 0.00 C ATOM 652 CG PRO A 41 3.222 -23.498 -8.618 1.00 0.00 C ATOM 653 CD PRO A 41 3.289 -24.056 -7.184 1.00 0.00 C ATOM 0 HA PRO A 41 0.682 -21.937 -7.085 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.741 -22.252 -9.552 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.733 -21.419 -8.372 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.904 -24.270 -9.319 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.203 -23.153 -8.946 1.00 0.00 H new ATOM 0 HD2 PRO A 41 3.176 -25.140 -7.169 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.243 -23.829 -6.709 1.00 0.00 H new ATOM 661 N GLY A 42 -0.774 -23.217 -8.700 1.00 0.00 N ATOM 662 CA GLY A 42 -1.821 -24.054 -9.273 1.00 0.00 C ATOM 663 C GLY A 42 -2.561 -23.315 -10.382 1.00 0.00 C ATOM 664 O GLY A 42 -2.461 -22.094 -10.502 1.00 0.00 O ATOM 0 H GLY A 42 -0.900 -22.216 -8.851 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.384 -24.970 -9.670 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.524 -24.348 -8.494 1.00 0.00 H new ATOM 668 N PHE A 43 -3.305 -24.062 -11.189 1.00 0.00 N ATOM 669 CA PHE A 43 -4.059 -23.465 -12.284 1.00 0.00 C ATOM 670 C PHE A 43 -5.342 -22.827 -11.762 1.00 0.00 C ATOM 671 O PHE A 43 -6.061 -23.422 -10.960 1.00 0.00 O ATOM 672 CB PHE A 43 -4.400 -24.534 -13.325 1.00 0.00 C ATOM 673 CG PHE A 43 -4.125 -25.901 -12.747 1.00 0.00 C ATOM 674 CD1 PHE A 43 -5.049 -26.492 -11.879 1.00 0.00 C ATOM 675 CD2 PHE A 43 -2.945 -26.577 -13.082 1.00 0.00 C ATOM 676 CE1 PHE A 43 -4.795 -27.761 -11.343 1.00 0.00 C ATOM 677 CE2 PHE A 43 -2.691 -27.846 -12.546 1.00 0.00 C ATOM 678 CZ PHE A 43 -3.616 -28.437 -11.676 1.00 0.00 C ATOM 0 H PHE A 43 -3.402 -25.074 -11.107 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.446 -22.692 -12.748 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.448 -24.454 -13.615 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.807 -24.382 -14.227 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -5.959 -25.970 -11.622 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.232 -26.121 -13.753 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -5.509 -28.217 -10.673 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.782 -28.369 -12.804 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.419 -29.415 -11.262 1.00 0.00 H new ATOM 688 N PHE A 44 -5.621 -21.610 -12.219 1.00 0.00 N ATOM 689 CA PHE A 44 -6.818 -20.897 -11.788 1.00 0.00 C ATOM 690 C PHE A 44 -6.752 -20.598 -10.294 1.00 0.00 C ATOM 691 O PHE A 44 -7.693 -20.053 -9.718 1.00 0.00 O ATOM 692 CB PHE A 44 -8.065 -21.734 -12.084 1.00 0.00 C ATOM 693 CG PHE A 44 -7.854 -22.530 -13.349 1.00 0.00 C ATOM 694 CD1 PHE A 44 -7.409 -21.891 -14.513 1.00 0.00 C ATOM 695 CD2 PHE A 44 -8.105 -23.907 -13.360 1.00 0.00 C ATOM 696 CE1 PHE A 44 -7.215 -22.629 -15.687 1.00 0.00 C ATOM 697 CE2 PHE A 44 -7.911 -24.645 -14.534 1.00 0.00 C ATOM 698 CZ PHE A 44 -7.466 -24.006 -15.697 1.00 0.00 C ATOM 0 H PHE A 44 -5.039 -21.100 -12.883 1.00 0.00 H new ATOM 0 HA PHE A 44 -6.873 -19.957 -12.337 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -8.271 -22.405 -11.250 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -8.934 -21.085 -12.192 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -7.215 -20.829 -14.505 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -8.448 -24.400 -12.463 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -6.872 -22.136 -16.585 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -8.105 -25.707 -14.542 1.00 0.00 H new ATOM 0 HZ PHE A 44 -7.316 -24.576 -16.602 1.00 0.00 H new ATOM 708 N LYS A 45 -5.635 -20.960 -9.671 1.00 0.00 N ATOM 709 CA LYS A 45 -5.462 -20.728 -8.243 1.00 0.00 C ATOM 710 C LYS A 45 -4.152 -21.339 -7.756 1.00 0.00 C ATOM 711 O LYS A 45 -3.472 -22.046 -8.498 1.00 0.00 O ATOM 712 CB LYS A 45 -6.628 -21.348 -7.475 1.00 0.00 C ATOM 713 CG LYS A 45 -6.881 -22.766 -7.993 1.00 0.00 C ATOM 714 CD LYS A 45 -7.858 -23.485 -7.063 1.00 0.00 C ATOM 715 CE LYS A 45 -7.092 -24.479 -6.186 1.00 0.00 C ATOM 716 NZ LYS A 45 -6.831 -25.726 -6.960 1.00 0.00 N ATOM 0 H LYS A 45 -4.843 -21.411 -10.128 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.436 -19.653 -8.067 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.403 -21.373 -6.409 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.524 -20.739 -7.598 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -7.287 -22.728 -9.004 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.942 -23.317 -8.047 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -8.381 -22.761 -6.438 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -8.615 -24.008 -7.648 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.151 -24.039 -5.856 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.668 -24.708 -5.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.311 -26.402 -6.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -7.735 -26.148 -7.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.265 -25.500 -7.803 1.00 0.00 H new ATOM 730 N CYS A 46 -3.808 -21.064 -6.503 1.00 0.00 N ATOM 731 CA CYS A 46 -2.577 -21.595 -5.923 1.00 0.00 C ATOM 732 C CYS A 46 -2.734 -21.772 -4.419 1.00 0.00 C ATOM 733 O CYS A 46 -3.640 -21.205 -3.810 1.00 0.00 O ATOM 734 CB CYS A 46 -1.411 -20.648 -6.210 1.00 0.00 C ATOM 735 SG CYS A 46 -1.879 -18.959 -5.762 1.00 0.00 S ATOM 0 H CYS A 46 -4.358 -20.481 -5.872 1.00 0.00 H new ATOM 0 HA CYS A 46 -2.372 -22.566 -6.375 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -0.532 -20.955 -5.644 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.143 -20.694 -7.265 1.00 0.00 H new ATOM 740 N THR A 47 -1.849 -22.564 -3.823 1.00 0.00 N ATOM 741 CA THR A 47 -1.916 -22.800 -2.385 1.00 0.00 C ATOM 742 C THR A 47 -0.579 -22.506 -1.714 1.00 0.00 C ATOM 743 O THR A 47 0.459 -23.038 -2.105 1.00 0.00 O ATOM 744 CB THR A 47 -2.322 -24.247 -2.105 1.00 0.00 C ATOM 745 OG1 THR A 47 -1.652 -25.115 -3.009 1.00 0.00 O ATOM 746 CG2 THR A 47 -3.834 -24.397 -2.277 1.00 0.00 C ATOM 0 H THR A 47 -1.089 -23.046 -4.303 1.00 0.00 H new ATOM 0 HA THR A 47 -2.666 -22.125 -1.972 1.00 0.00 H new ATOM 0 HB THR A 47 -2.046 -24.508 -1.083 1.00 0.00 H new ATOM 0 HG1 THR A 47 -0.719 -24.830 -3.105 1.00 0.00 H new ATOM 0 HG21 THR A 47 -4.122 -25.429 -2.077 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.347 -23.735 -1.579 1.00 0.00 H new ATOM 0 HG23 THR A 47 -4.112 -24.134 -3.298 1.00 0.00 H new ATOM 754 N CYS A 48 -0.620 -21.658 -0.689 1.00 0.00 N ATOM 755 CA CYS A 48 0.584 -21.299 0.048 1.00 0.00 C ATOM 756 C CYS A 48 0.490 -21.812 1.481 1.00 0.00 C ATOM 757 O CYS A 48 -0.606 -21.976 2.017 1.00 0.00 O ATOM 758 CB CYS A 48 0.762 -19.779 0.055 1.00 0.00 C ATOM 759 SG CYS A 48 -0.728 -18.995 -0.612 1.00 0.00 S ATOM 0 H CYS A 48 -1.472 -21.209 -0.353 1.00 0.00 H new ATOM 0 HA CYS A 48 1.444 -21.756 -0.441 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.947 -19.428 1.070 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.631 -19.501 -0.542 1.00 0.00 H new ATOM 764 N TYR A 49 1.639 -22.064 2.102 1.00 0.00 N ATOM 765 CA TYR A 49 1.652 -22.555 3.474 1.00 0.00 C ATOM 766 C TYR A 49 2.634 -21.742 4.300 1.00 0.00 C ATOM 767 O TYR A 49 3.519 -21.102 3.750 1.00 0.00 O ATOM 768 CB TYR A 49 2.062 -24.030 3.501 1.00 0.00 C ATOM 769 CG TYR A 49 1.109 -24.840 2.654 1.00 0.00 C ATOM 770 CD1 TYR A 49 0.191 -25.703 3.264 1.00 0.00 C ATOM 771 CD2 TYR A 49 1.146 -24.730 1.259 1.00 0.00 C ATOM 772 CE1 TYR A 49 -0.691 -26.455 2.480 1.00 0.00 C ATOM 773 CE2 TYR A 49 0.265 -25.482 0.474 1.00 0.00 C ATOM 774 CZ TYR A 49 -0.653 -26.345 1.084 1.00 0.00 C ATOM 775 OH TYR A 49 -1.523 -27.087 0.310 1.00 0.00 O ATOM 0 H TYR A 49 2.560 -21.938 1.683 1.00 0.00 H new ATOM 0 HA TYR A 49 0.651 -22.454 3.894 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.080 -24.141 3.127 1.00 0.00 H new ATOM 0 HB3 TYR A 49 2.057 -24.400 4.526 1.00 0.00 H new ATOM 0 HD1 TYR A 49 0.163 -25.788 4.340 1.00 0.00 H new ATOM 0 HD2 TYR A 49 1.855 -24.065 0.789 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -1.400 -27.120 2.951 1.00 0.00 H new ATOM 0 HE2 TYR A 49 0.293 -25.397 -0.602 1.00 0.00 H new ATOM 0 HH TYR A 49 -1.366 -26.892 -0.637 1.00 0.00 H new ATOM 785 N PHE A 50 2.484 -21.779 5.619 1.00 0.00 N ATOM 786 CA PHE A 50 3.388 -21.041 6.492 1.00 0.00 C ATOM 787 C PHE A 50 4.443 -21.985 7.051 1.00 0.00 C ATOM 788 O PHE A 50 4.177 -22.734 7.989 1.00 0.00 O ATOM 789 CB PHE A 50 2.638 -20.405 7.670 1.00 0.00 C ATOM 790 CG PHE A 50 1.408 -19.653 7.206 1.00 0.00 C ATOM 791 CD1 PHE A 50 1.306 -18.283 7.472 1.00 0.00 C ATOM 792 CD2 PHE A 50 0.365 -20.313 6.537 1.00 0.00 C ATOM 793 CE1 PHE A 50 0.169 -17.571 7.071 1.00 0.00 C ATOM 794 CE2 PHE A 50 -0.770 -19.597 6.133 1.00 0.00 C ATOM 795 CZ PHE A 50 -0.867 -18.227 6.401 1.00 0.00 C ATOM 0 H PHE A 50 1.755 -22.305 6.102 1.00 0.00 H new ATOM 0 HA PHE A 50 3.849 -20.252 5.898 1.00 0.00 H new ATOM 0 HB2 PHE A 50 2.346 -21.181 8.378 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.303 -19.724 8.201 1.00 0.00 H new ATOM 0 HD1 PHE A 50 2.106 -17.773 7.988 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.437 -21.371 6.334 1.00 0.00 H new ATOM 0 HE1 PHE A 50 0.093 -16.514 7.280 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.571 -20.103 5.614 1.00 0.00 H new ATOM 0 HZ PHE A 50 -1.743 -17.677 6.090 1.00 0.00 H new ATOM 805 N THR A 51 5.637 -21.951 6.470 1.00 0.00 N ATOM 806 CA THR A 51 6.717 -22.819 6.929 1.00 0.00 C ATOM 807 C THR A 51 6.948 -22.637 8.428 1.00 0.00 C ATOM 808 O THR A 51 7.957 -22.067 8.844 1.00 0.00 O ATOM 809 CB THR A 51 8.008 -22.500 6.172 1.00 0.00 C ATOM 810 OG1 THR A 51 7.776 -22.614 4.775 1.00 0.00 O ATOM 811 CG2 THR A 51 9.104 -23.481 6.591 1.00 0.00 C ATOM 0 H THR A 51 5.881 -21.340 5.690 1.00 0.00 H new ATOM 0 HA THR A 51 6.431 -23.853 6.736 1.00 0.00 H new ATOM 0 HB THR A 51 8.325 -21.484 6.406 1.00 0.00 H new ATOM 0 HG1 THR A 51 8.601 -22.408 4.288 1.00 0.00 H new ATOM 0 HG21 THR A 51 10.023 -23.252 6.051 1.00 0.00 H new ATOM 0 HG22 THR A 51 9.281 -23.392 7.663 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.790 -24.499 6.358 1.00 0.00 H new ATOM 819 N THR A 52 6.007 -23.121 9.233 1.00 0.00 N ATOM 820 CA THR A 52 6.119 -23.000 10.681 1.00 0.00 C ATOM 821 C THR A 52 6.411 -24.359 11.308 1.00 0.00 C ATOM 822 O THR A 52 6.224 -24.555 12.509 1.00 0.00 O ATOM 823 CB THR A 52 4.819 -22.437 11.257 1.00 0.00 C ATOM 824 OG1 THR A 52 3.864 -22.301 10.214 1.00 0.00 O ATOM 825 CG2 THR A 52 5.082 -21.070 11.891 1.00 0.00 C ATOM 0 H THR A 52 5.165 -23.597 8.910 1.00 0.00 H new ATOM 0 HA THR A 52 6.941 -22.322 10.911 1.00 0.00 H new ATOM 0 HB THR A 52 4.436 -23.116 12.019 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.302 -21.941 9.414 1.00 0.00 H new ATOM 0 HG21 THR A 52 4.153 -20.674 12.300 1.00 0.00 H new ATOM 0 HG22 THR A 52 5.815 -21.175 12.691 1.00 0.00 H new ATOM 0 HG23 THR A 52 5.467 -20.386 11.134 1.00 0.00 H new