USER MOD reduce.3.24.130724 H: found=0, std=0, add=443, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 440 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 1 MET N :NH3+ 157:sc= 0.465 (180deg=0) USER MOD Set 1.2: A 14 SER OG : rot 171:sc= 0.436 USER MOD Single : A 1 MET CE :methyl -113:sc= -2.54 (180deg=-9.47!) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0437 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0361 K(o=-0.036,f=-1.1) USER MOD Single : A 20 TYR OH : rot -162:sc= 0.00552 USER MOD Single : A 21 GLN : amide:sc= -0.374 X(o=-0.37,f=-0.0052) USER MOD Single : A 31 LYS NZ :NH3+ -131:sc= -0.216 (180deg=-1.1) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 MET CE :methyl 162:sc= -5.32 (180deg=-7.74!) USER MOD Single : A 50 SER OG : rot 107:sc= 0.838 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.670 4.516 1.216 1.00 0.00 N ATOM 2 CA MET A 1 -6.557 4.466 2.156 1.00 0.00 C ATOM 3 C MET A 1 -7.023 4.764 3.578 1.00 0.00 C ATOM 4 O MET A 1 -8.075 5.369 3.786 1.00 0.00 O ATOM 5 CB MET A 1 -5.470 5.459 1.743 1.00 0.00 C ATOM 6 CG MET A 1 -5.881 6.914 1.900 1.00 0.00 C ATOM 7 SD MET A 1 -4.470 8.014 2.119 1.00 0.00 S ATOM 8 CE MET A 1 -3.753 7.349 3.619 1.00 0.00 C ATOM 0 H1 MET A 1 -7.308 4.700 0.259 1.00 0.00 H new ATOM 0 H2 MET A 1 -8.174 3.607 1.226 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.323 5.277 1.491 1.00 0.00 H new ATOM 0 HA MET A 1 -6.146 3.457 2.136 1.00 0.00 H new ATOM 0 HB2 MET A 1 -4.577 5.276 2.341 1.00 0.00 H new ATOM 0 HB3 MET A 1 -5.200 5.277 0.703 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.446 7.225 1.021 1.00 0.00 H new ATOM 0 HG3 MET A 1 -6.547 7.009 2.757 1.00 0.00 H new ATOM 0 HE1 MET A 1 -3.854 8.077 4.424 1.00 0.00 H new ATOM 0 HE2 MET A 1 -4.271 6.430 3.893 1.00 0.00 H new ATOM 0 HE3 MET A 1 -2.697 7.135 3.454 1.00 0.00 H new ATOM 18 N ILE A 2 -6.228 4.333 4.551 1.00 0.00 N ATOM 19 CA ILE A 2 -6.547 4.553 5.957 1.00 0.00 C ATOM 20 C ILE A 2 -6.529 6.050 6.280 1.00 0.00 C ATOM 21 O ILE A 2 -5.676 6.790 5.791 1.00 0.00 O ATOM 22 CB ILE A 2 -5.564 3.782 6.874 1.00 0.00 C ATOM 23 CG1 ILE A 2 -5.813 2.276 6.755 1.00 0.00 C ATOM 24 CG2 ILE A 2 -5.674 4.213 8.334 1.00 0.00 C ATOM 25 CD1 ILE A 2 -5.458 1.708 5.400 1.00 0.00 C ATOM 0 H ILE A 2 -5.356 3.828 4.391 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.551 4.171 6.144 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.554 4.019 6.540 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.233 1.759 7.519 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.864 2.073 6.961 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.965 3.644 8.936 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.449 5.276 8.417 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.686 4.027 8.693 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.661 0.637 5.390 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.057 2.198 4.632 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -4.400 1.879 5.200 1.00 0.00 H new ATOM 37 N PRO A 3 -7.487 6.513 7.101 1.00 0.00 N ATOM 38 CA PRO A 3 -7.612 7.928 7.480 1.00 0.00 C ATOM 39 C PRO A 3 -6.765 8.294 8.675 1.00 0.00 C ATOM 40 O PRO A 3 -7.227 8.997 9.571 1.00 0.00 O ATOM 41 CB PRO A 3 -9.078 8.002 7.879 1.00 0.00 C ATOM 42 CG PRO A 3 -9.275 6.704 8.578 1.00 0.00 C ATOM 43 CD PRO A 3 -8.556 5.699 7.720 1.00 0.00 C ATOM 0 HA PRO A 3 -7.294 8.600 6.683 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.281 8.851 8.531 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -9.732 8.102 7.013 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -8.864 6.731 9.587 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -10.333 6.461 8.672 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -8.150 4.878 8.311 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -9.215 5.258 6.972 1.00 0.00 H new ATOM 51 N VAL A 4 -5.531 7.822 8.689 1.00 0.00 N ATOM 52 CA VAL A 4 -4.683 7.999 9.849 1.00 0.00 C ATOM 53 C VAL A 4 -3.236 7.583 9.563 1.00 0.00 C ATOM 54 O VAL A 4 -2.343 8.425 9.474 1.00 0.00 O ATOM 55 CB VAL A 4 -5.307 7.185 11.019 1.00 0.00 C ATOM 56 CG1 VAL A 4 -4.267 6.567 11.954 1.00 0.00 C ATOM 57 CG2 VAL A 4 -6.246 8.069 11.825 1.00 0.00 C ATOM 0 H VAL A 4 -5.098 7.317 7.915 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.634 9.054 10.120 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.853 6.361 10.560 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.772 6.014 12.746 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.627 5.889 11.389 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.659 7.357 12.394 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.678 7.491 12.642 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -5.690 8.914 12.232 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.043 8.437 11.179 1.00 0.00 H new ATOM 67 N ARG A 5 -3.013 6.282 9.465 1.00 0.00 N ATOM 68 CA ARG A 5 -1.679 5.744 9.241 1.00 0.00 C ATOM 69 C ARG A 5 -1.049 6.305 7.972 1.00 0.00 C ATOM 70 O ARG A 5 -1.689 7.037 7.215 1.00 0.00 O ATOM 71 CB ARG A 5 -1.748 4.223 9.153 1.00 0.00 C ATOM 72 CG ARG A 5 -0.768 3.512 10.072 1.00 0.00 C ATOM 73 CD ARG A 5 -1.198 3.602 11.527 1.00 0.00 C ATOM 74 NE ARG A 5 -0.521 2.614 12.361 1.00 0.00 N ATOM 75 CZ ARG A 5 -0.731 1.304 12.268 1.00 0.00 C ATOM 76 NH1 ARG A 5 -1.598 0.831 11.383 1.00 0.00 N ATOM 77 NH2 ARG A 5 -0.075 0.467 13.061 1.00 0.00 N ATOM 0 H ARG A 5 -3.744 5.574 9.538 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.053 6.041 10.082 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -2.760 3.900 9.396 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -1.554 3.918 8.125 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.689 2.465 9.780 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.223 3.951 9.957 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -0.987 4.602 11.906 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -2.276 3.456 11.596 1.00 0.00 H new ATOM 0 HE ARG A 5 0.150 2.946 13.053 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.105 1.472 10.773 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.758 -0.174 11.313 1.00 0.00 H new ATOM 0 HH21 ARG A 5 0.592 0.828 13.743 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.237 -0.537 12.988 1.00 0.00 H new ATOM 91 N CYS A 6 0.206 5.935 7.738 1.00 0.00 N ATOM 92 CA CYS A 6 0.936 6.381 6.558 1.00 0.00 C ATOM 93 C CYS A 6 0.740 5.420 5.399 1.00 0.00 C ATOM 94 O CYS A 6 1.365 4.364 5.341 1.00 0.00 O ATOM 95 CB CYS A 6 2.427 6.517 6.875 1.00 0.00 C ATOM 96 SG CYS A 6 3.145 8.103 6.385 1.00 0.00 S ATOM 0 H CYS A 6 0.741 5.323 8.355 1.00 0.00 H new ATOM 0 HA CYS A 6 0.542 7.355 6.268 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.574 6.380 7.946 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.969 5.715 6.374 1.00 0.00 H new ATOM 101 N LEU A 7 -0.138 5.800 4.481 1.00 0.00 N ATOM 102 CA LEU A 7 -0.417 5.009 3.296 1.00 0.00 C ATOM 103 C LEU A 7 -0.432 5.919 2.076 1.00 0.00 C ATOM 104 O LEU A 7 -1.310 5.822 1.221 1.00 0.00 O ATOM 105 CB LEU A 7 -1.762 4.297 3.434 1.00 0.00 C ATOM 106 CG LEU A 7 -1.912 3.356 4.633 1.00 0.00 C ATOM 107 CD1 LEU A 7 -0.646 2.553 4.893 1.00 0.00 C ATOM 108 CD2 LEU A 7 -2.286 4.155 5.862 1.00 0.00 C ATOM 0 H LEU A 7 -0.675 6.665 4.539 1.00 0.00 H new ATOM 0 HA LEU A 7 0.361 4.255 3.179 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.545 5.053 3.493 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.940 3.723 2.524 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.703 2.643 4.401 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.799 1.900 5.752 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.411 1.950 4.016 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.181 3.233 5.097 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.392 3.484 6.714 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.506 4.887 6.072 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.230 4.671 5.687 1.00 0.00 H new ATOM 120 N SER A 8 0.523 6.839 2.043 1.00 0.00 N ATOM 121 CA SER A 8 0.635 7.805 0.956 1.00 0.00 C ATOM 122 C SER A 8 2.003 8.474 0.978 1.00 0.00 C ATOM 123 O SER A 8 2.901 8.108 0.220 1.00 0.00 O ATOM 124 CB SER A 8 -0.458 8.869 1.083 1.00 0.00 C ATOM 125 OG SER A 8 -0.232 9.953 0.195 1.00 0.00 O ATOM 0 H SER A 8 1.238 6.937 2.764 1.00 0.00 H new ATOM 0 HA SER A 8 0.515 7.276 0.011 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.429 8.421 0.873 1.00 0.00 H new ATOM 0 HB3 SER A 8 -0.492 9.238 2.108 1.00 0.00 H new ATOM 0 HG SER A 8 -0.947 10.615 0.298 1.00 0.00 H new ATOM 131 N CYS A 9 2.153 9.449 1.869 1.00 0.00 N ATOM 132 CA CYS A 9 3.414 10.175 2.023 1.00 0.00 C ATOM 133 C CYS A 9 3.629 11.169 0.887 1.00 0.00 C ATOM 134 O CYS A 9 4.757 11.588 0.624 1.00 0.00 O ATOM 135 CB CYS A 9 4.593 9.199 2.094 1.00 0.00 C ATOM 136 SG CYS A 9 5.494 9.242 3.660 1.00 0.00 S ATOM 0 H CYS A 9 1.413 9.758 2.500 1.00 0.00 H new ATOM 0 HA CYS A 9 3.357 10.734 2.957 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.224 8.187 1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.285 9.423 1.283 1.00 0.00 H new ATOM 141 N GLY A 10 2.544 11.564 0.229 1.00 0.00 N ATOM 142 CA GLY A 10 2.645 12.518 -0.859 1.00 0.00 C ATOM 143 C GLY A 10 1.894 12.071 -2.094 1.00 0.00 C ATOM 144 O GLY A 10 1.530 12.888 -2.939 1.00 0.00 O ATOM 0 H GLY A 10 1.598 11.241 0.430 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.256 13.482 -0.530 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.695 12.667 -1.111 1.00 0.00 H new ATOM 148 N LYS A 11 1.677 10.767 -2.205 1.00 0.00 N ATOM 149 CA LYS A 11 0.987 10.207 -3.357 1.00 0.00 C ATOM 150 C LYS A 11 -0.055 9.179 -2.926 1.00 0.00 C ATOM 151 O LYS A 11 0.188 8.384 -2.017 1.00 0.00 O ATOM 152 CB LYS A 11 1.999 9.559 -4.301 1.00 0.00 C ATOM 153 CG LYS A 11 2.262 10.367 -5.559 1.00 0.00 C ATOM 154 CD LYS A 11 3.151 11.561 -5.264 1.00 0.00 C ATOM 155 CE LYS A 11 2.824 12.739 -6.167 1.00 0.00 C ATOM 156 NZ LYS A 11 3.579 12.685 -7.449 1.00 0.00 N ATOM 0 H LYS A 11 1.969 10.079 -1.511 1.00 0.00 H new ATOM 0 HA LYS A 11 0.472 11.016 -3.875 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.939 9.415 -3.769 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.638 8.570 -4.583 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.735 9.734 -6.310 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.316 10.709 -5.980 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.030 11.856 -4.222 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.196 11.279 -5.397 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.754 12.749 -6.376 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.056 13.669 -5.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.327 13.506 -8.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.600 12.701 -7.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.338 11.810 -7.957 1.00 0.00 H new ATOM 170 N PRO A 12 -1.234 9.181 -3.570 1.00 0.00 N ATOM 171 CA PRO A 12 -2.309 8.239 -3.247 1.00 0.00 C ATOM 172 C PRO A 12 -1.906 6.794 -3.513 1.00 0.00 C ATOM 173 O PRO A 12 -1.303 6.486 -4.541 1.00 0.00 O ATOM 174 CB PRO A 12 -3.451 8.652 -4.179 1.00 0.00 C ATOM 175 CG PRO A 12 -2.792 9.404 -5.285 1.00 0.00 C ATOM 176 CD PRO A 12 -1.609 10.091 -4.667 1.00 0.00 C ATOM 0 HA PRO A 12 -2.574 8.277 -2.190 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.986 7.781 -4.558 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.180 9.273 -3.659 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -2.480 8.731 -6.083 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.477 10.127 -5.728 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.796 10.217 -5.382 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.866 11.084 -4.298 1.00 0.00 H new ATOM 184 N VAL A 13 -2.246 5.911 -2.582 1.00 0.00 N ATOM 185 CA VAL A 13 -1.921 4.498 -2.716 1.00 0.00 C ATOM 186 C VAL A 13 -3.160 3.680 -3.089 1.00 0.00 C ATOM 187 O VAL A 13 -3.049 2.580 -3.628 1.00 0.00 O ATOM 188 CB VAL A 13 -1.297 3.943 -1.416 1.00 0.00 C ATOM 189 CG1 VAL A 13 -0.145 4.829 -0.961 1.00 0.00 C ATOM 190 CG2 VAL A 13 -2.344 3.826 -0.317 1.00 0.00 C ATOM 0 H VAL A 13 -2.747 6.149 -1.726 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.189 4.409 -3.519 1.00 0.00 H new ATOM 0 HB VAL A 13 -0.910 2.945 -1.623 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.284 4.425 -0.044 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.620 4.859 -1.737 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.513 5.838 -0.775 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.880 3.433 0.588 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.766 4.809 -0.110 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.137 3.152 -0.640 1.00 0.00 H new ATOM 200 N SER A 14 -4.339 4.231 -2.804 1.00 0.00 N ATOM 201 CA SER A 14 -5.594 3.555 -3.110 1.00 0.00 C ATOM 202 C SER A 14 -5.716 3.279 -4.605 1.00 0.00 C ATOM 203 O SER A 14 -6.119 2.190 -5.014 1.00 0.00 O ATOM 204 CB SER A 14 -6.781 4.401 -2.642 1.00 0.00 C ATOM 205 OG SER A 14 -6.436 5.186 -1.514 1.00 0.00 O ATOM 0 H SER A 14 -4.449 5.144 -2.362 1.00 0.00 H new ATOM 0 HA SER A 14 -5.600 2.602 -2.580 1.00 0.00 H new ATOM 0 HB2 SER A 14 -7.111 5.050 -3.453 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.619 3.750 -2.393 1.00 0.00 H new ATOM 0 HG SER A 14 -7.158 5.821 -1.324 1.00 0.00 H new ATOM 211 N ALA A 15 -5.377 4.272 -5.417 1.00 0.00 N ATOM 212 CA ALA A 15 -5.451 4.128 -6.865 1.00 0.00 C ATOM 213 C ALA A 15 -4.516 3.024 -7.347 1.00 0.00 C ATOM 214 O ALA A 15 -4.820 2.312 -8.304 1.00 0.00 O ATOM 215 CB ALA A 15 -5.113 5.444 -7.548 1.00 0.00 C ATOM 0 H ALA A 15 -5.049 5.184 -5.099 1.00 0.00 H new ATOM 0 HA ALA A 15 -6.472 3.851 -7.128 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.173 5.319 -8.629 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.821 6.210 -7.232 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.103 5.747 -7.273 1.00 0.00 H new ATOM 221 N TYR A 16 -3.378 2.886 -6.674 1.00 0.00 N ATOM 222 CA TYR A 16 -2.395 1.876 -7.031 1.00 0.00 C ATOM 223 C TYR A 16 -2.695 0.550 -6.339 1.00 0.00 C ATOM 224 O TYR A 16 -2.309 -0.513 -6.825 1.00 0.00 O ATOM 225 CB TYR A 16 -0.997 2.357 -6.652 1.00 0.00 C ATOM 226 CG TYR A 16 -0.306 3.131 -7.754 1.00 0.00 C ATOM 227 CD1 TYR A 16 0.232 2.477 -8.855 1.00 0.00 C ATOM 228 CD2 TYR A 16 -0.203 4.516 -7.699 1.00 0.00 C ATOM 229 CE1 TYR A 16 0.864 3.179 -9.863 1.00 0.00 C ATOM 230 CE2 TYR A 16 0.429 5.225 -8.701 1.00 0.00 C ATOM 231 CZ TYR A 16 0.959 4.552 -9.783 1.00 0.00 C ATOM 232 OH TYR A 16 1.586 5.255 -10.786 1.00 0.00 O ATOM 0 H TYR A 16 -3.116 3.465 -5.876 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.444 1.716 -8.108 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.066 2.986 -5.765 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.385 1.496 -6.385 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.155 1.402 -8.924 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.625 5.047 -6.858 1.00 0.00 H new ATOM 0 HE1 TYR A 16 1.282 2.655 -10.710 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.508 6.300 -8.638 1.00 0.00 H new ATOM 0 HH TYR A 16 1.566 6.212 -10.577 1.00 0.00 H new ATOM 242 N PHE A 17 -3.394 0.617 -5.209 1.00 0.00 N ATOM 243 CA PHE A 17 -3.753 -0.584 -4.453 1.00 0.00 C ATOM 244 C PHE A 17 -4.263 -1.683 -5.384 1.00 0.00 C ATOM 245 O PHE A 17 -4.029 -2.868 -5.150 1.00 0.00 O ATOM 246 CB PHE A 17 -4.821 -0.260 -3.402 1.00 0.00 C ATOM 247 CG PHE A 17 -4.274 0.149 -2.058 1.00 0.00 C ATOM 248 CD1 PHE A 17 -2.941 0.506 -1.901 1.00 0.00 C ATOM 249 CD2 PHE A 17 -5.104 0.183 -0.947 1.00 0.00 C ATOM 250 CE1 PHE A 17 -2.448 0.879 -0.664 1.00 0.00 C ATOM 251 CE2 PHE A 17 -4.616 0.559 0.290 1.00 0.00 C ATOM 252 CZ PHE A 17 -3.289 0.908 0.431 1.00 0.00 C ATOM 0 H PHE A 17 -3.724 1.489 -4.795 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.855 -0.942 -3.949 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -5.454 0.542 -3.781 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -5.459 -1.134 -3.270 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.281 0.492 -2.756 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -6.144 -0.088 -1.050 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.408 1.147 -0.555 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -5.274 0.580 1.146 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.908 1.204 1.397 1.00 0.00 H new ATOM 262 N ASN A 18 -4.947 -1.275 -6.450 1.00 0.00 N ATOM 263 CA ASN A 18 -5.468 -2.221 -7.429 1.00 0.00 C ATOM 264 C ASN A 18 -4.335 -3.060 -8.010 1.00 0.00 C ATOM 265 O ASN A 18 -4.493 -4.258 -8.242 1.00 0.00 O ATOM 266 CB ASN A 18 -6.203 -1.480 -8.548 1.00 0.00 C ATOM 267 CG ASN A 18 -7.660 -1.231 -8.214 1.00 0.00 C ATOM 268 OD1 ASN A 18 -8.088 -1.412 -7.074 1.00 0.00 O ATOM 269 ND2 ASN A 18 -8.434 -0.815 -9.211 1.00 0.00 N ATOM 0 H ASN A 18 -5.152 -0.297 -6.656 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.173 -2.884 -6.928 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.708 -0.527 -8.736 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.138 -2.060 -9.469 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.424 -0.633 -9.046 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.038 -0.678 -10.141 1.00 0.00 H new ATOM 276 N GLU A 19 -3.188 -2.423 -8.226 1.00 0.00 N ATOM 277 CA GLU A 19 -2.019 -3.118 -8.749 1.00 0.00 C ATOM 278 C GLU A 19 -1.565 -4.193 -7.771 1.00 0.00 C ATOM 279 O GLU A 19 -1.373 -5.351 -8.144 1.00 0.00 O ATOM 280 CB GLU A 19 -0.878 -2.128 -9.007 1.00 0.00 C ATOM 281 CG GLU A 19 -0.057 -2.456 -10.242 1.00 0.00 C ATOM 282 CD GLU A 19 -0.823 -2.223 -11.531 1.00 0.00 C ATOM 283 OE1 GLU A 19 -1.879 -1.558 -11.483 1.00 0.00 O ATOM 284 OE2 GLU A 19 -0.365 -2.704 -12.589 1.00 0.00 O ATOM 0 H GLU A 19 -3.044 -1.429 -8.047 1.00 0.00 H new ATOM 0 HA GLU A 19 -2.291 -3.590 -9.693 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.294 -1.126 -9.113 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.220 -2.110 -8.138 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.847 -1.846 -10.245 1.00 0.00 H new ATOM 0 HG3 GLU A 19 0.261 -3.497 -10.196 1.00 0.00 H new ATOM 291 N TYR A 20 -1.419 -3.803 -6.510 1.00 0.00 N ATOM 292 CA TYR A 20 -1.028 -4.734 -5.459 1.00 0.00 C ATOM 293 C TYR A 20 -1.975 -5.927 -5.437 1.00 0.00 C ATOM 294 O TYR A 20 -1.544 -7.080 -5.413 1.00 0.00 O ATOM 295 CB TYR A 20 -1.043 -4.024 -4.102 1.00 0.00 C ATOM 296 CG TYR A 20 -0.926 -4.952 -2.912 1.00 0.00 C ATOM 297 CD1 TYR A 20 -2.050 -5.568 -2.378 1.00 0.00 C ATOM 298 CD2 TYR A 20 0.305 -5.207 -2.321 1.00 0.00 C ATOM 299 CE1 TYR A 20 -1.951 -6.415 -1.291 1.00 0.00 C ATOM 300 CE2 TYR A 20 0.412 -6.051 -1.232 1.00 0.00 C ATOM 301 CZ TYR A 20 -0.718 -6.653 -0.723 1.00 0.00 C ATOM 302 OH TYR A 20 -0.616 -7.497 0.359 1.00 0.00 O ATOM 0 H TYR A 20 -1.566 -2.846 -6.190 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.018 -5.092 -5.660 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -0.222 -3.307 -4.071 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.968 -3.454 -4.014 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.018 -5.382 -2.820 1.00 0.00 H new ATOM 0 HD2 TYR A 20 1.193 -4.738 -2.719 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -2.835 -6.888 -0.889 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.376 -6.238 -0.782 1.00 0.00 H new ATOM 0 HH TYR A 20 0.235 -7.338 0.819 1.00 0.00 H new ATOM 312 N GLN A 21 -3.269 -5.635 -5.448 1.00 0.00 N ATOM 313 CA GLN A 21 -4.289 -6.675 -5.433 1.00 0.00 C ATOM 314 C GLN A 21 -4.074 -7.658 -6.578 1.00 0.00 C ATOM 315 O GLN A 21 -3.796 -8.833 -6.353 1.00 0.00 O ATOM 316 CB GLN A 21 -5.683 -6.056 -5.532 1.00 0.00 C ATOM 317 CG GLN A 21 -6.804 -7.082 -5.530 1.00 0.00 C ATOM 318 CD GLN A 21 -8.006 -6.630 -4.726 1.00 0.00 C ATOM 319 OE1 GLN A 21 -8.653 -7.431 -4.051 1.00 0.00 O ATOM 320 NE2 GLN A 21 -8.312 -5.340 -4.793 1.00 0.00 N ATOM 0 H GLN A 21 -3.638 -4.684 -5.467 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.208 -7.216 -4.490 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.827 -5.370 -4.697 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.745 -5.464 -6.445 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.112 -7.280 -6.557 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -6.431 -8.021 -5.122 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.748 -4.711 -5.365 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -9.111 -4.978 -4.272 1.00 0.00 H new ATOM 329 N ARG A 22 -4.194 -7.166 -7.808 1.00 0.00 N ATOM 330 CA ARG A 22 -3.997 -7.999 -8.991 1.00 0.00 C ATOM 331 C ARG A 22 -2.705 -8.799 -8.879 1.00 0.00 C ATOM 332 O ARG A 22 -2.687 -10.012 -9.085 1.00 0.00 O ATOM 333 CB ARG A 22 -3.948 -7.129 -10.246 1.00 0.00 C ATOM 334 CG ARG A 22 -5.307 -6.607 -10.681 1.00 0.00 C ATOM 335 CD ARG A 22 -5.496 -6.739 -12.183 1.00 0.00 C ATOM 336 NE ARG A 22 -6.446 -5.761 -12.704 1.00 0.00 N ATOM 337 CZ ARG A 22 -6.187 -4.462 -12.801 1.00 0.00 C ATOM 338 NH1 ARG A 22 -5.011 -3.988 -12.412 1.00 0.00 N ATOM 339 NH2 ARG A 22 -7.103 -3.634 -13.284 1.00 0.00 N ATOM 0 H ARG A 22 -4.427 -6.194 -8.012 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.836 -8.691 -9.061 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.285 -6.283 -10.065 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.513 -7.707 -11.061 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.093 -7.158 -10.164 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.407 -5.561 -10.391 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.535 -6.612 -12.682 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.846 -7.744 -12.417 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.360 -6.094 -13.011 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.304 -4.621 -12.038 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.813 -2.990 -12.487 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.009 -3.994 -13.582 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.901 -2.637 -13.357 1.00 0.00 H new ATOM 353 N ARG A 23 -1.625 -8.104 -8.555 1.00 0.00 N ATOM 354 CA ARG A 23 -0.324 -8.737 -8.408 1.00 0.00 C ATOM 355 C ARG A 23 -0.365 -9.829 -7.347 1.00 0.00 C ATOM 356 O ARG A 23 -0.213 -11.011 -7.654 1.00 0.00 O ATOM 357 CB ARG A 23 0.719 -7.696 -8.072 1.00 0.00 C ATOM 358 CG ARG A 23 1.312 -7.111 -9.326 1.00 0.00 C ATOM 359 CD ARG A 23 2.737 -7.559 -9.546 1.00 0.00 C ATOM 360 NE ARG A 23 3.581 -6.482 -10.054 1.00 0.00 N ATOM 361 CZ ARG A 23 4.708 -6.683 -10.731 1.00 0.00 C ATOM 362 NH1 ARG A 23 5.126 -7.918 -10.977 1.00 0.00 N ATOM 363 NH2 ARG A 23 5.419 -5.651 -11.161 1.00 0.00 N ATOM 0 H ARG A 23 -1.625 -7.098 -8.388 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.056 -9.208 -9.354 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.269 -6.904 -7.473 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.506 -8.145 -7.467 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.705 -7.402 -10.183 1.00 0.00 H new ATOM 0 HG3 ARG A 23 1.280 -6.023 -9.268 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.149 -7.929 -8.607 1.00 0.00 H new ATOM 0 HD3 ARG A 23 2.750 -8.391 -10.250 1.00 0.00 H new ATOM 0 HE ARG A 23 3.290 -5.520 -9.880 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.583 -8.716 -10.647 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.991 -8.070 -11.496 1.00 0.00 H new ATOM 0 HH21 ARG A 23 5.102 -4.700 -10.973 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.283 -5.808 -11.680 1.00 0.00 H new ATOM 377 N VAL A 24 -0.603 -9.429 -6.104 1.00 0.00 N ATOM 378 CA VAL A 24 -0.692 -10.377 -5.001 1.00 0.00 C ATOM 379 C VAL A 24 -1.749 -11.442 -5.280 1.00 0.00 C ATOM 380 O VAL A 24 -1.683 -12.551 -4.749 1.00 0.00 O ATOM 381 CB VAL A 24 -1.033 -9.665 -3.677 1.00 0.00 C ATOM 382 CG1 VAL A 24 -0.908 -10.624 -2.503 1.00 0.00 C ATOM 383 CG2 VAL A 24 -0.142 -8.449 -3.480 1.00 0.00 C ATOM 0 H VAL A 24 -0.738 -8.454 -5.835 1.00 0.00 H new ATOM 0 HA VAL A 24 0.285 -10.852 -4.908 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.067 -9.325 -3.726 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.153 -10.101 -1.578 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.595 -11.459 -2.641 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.114 -11.000 -2.447 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.397 -7.959 -2.540 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.901 -8.763 -3.454 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -0.290 -7.752 -4.305 1.00 0.00 H new ATOM 393 N ALA A 25 -2.720 -11.096 -6.118 1.00 0.00 N ATOM 394 CA ALA A 25 -3.793 -12.017 -6.475 1.00 0.00 C ATOM 395 C ALA A 25 -3.252 -13.208 -7.255 1.00 0.00 C ATOM 396 O ALA A 25 -3.386 -14.355 -6.829 1.00 0.00 O ATOM 397 CB ALA A 25 -4.860 -11.297 -7.285 1.00 0.00 C ATOM 0 H ALA A 25 -2.786 -10.181 -6.564 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.241 -12.389 -5.554 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.654 -11.997 -7.544 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.275 -10.480 -6.695 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.417 -10.897 -8.197 1.00 0.00 H new ATOM 403 N ASP A 26 -2.644 -12.928 -8.403 1.00 0.00 N ATOM 404 CA ASP A 26 -2.074 -13.977 -9.237 1.00 0.00 C ATOM 405 C ASP A 26 -0.840 -14.590 -8.580 1.00 0.00 C ATOM 406 O ASP A 26 -0.403 -15.679 -8.956 1.00 0.00 O ATOM 407 CB ASP A 26 -1.707 -13.419 -10.613 1.00 0.00 C ATOM 408 CG ASP A 26 -1.327 -14.510 -11.595 1.00 0.00 C ATOM 409 OD1 ASP A 26 -1.977 -15.576 -11.579 1.00 0.00 O ATOM 410 OD2 ASP A 26 -0.379 -14.298 -12.380 1.00 0.00 O ATOM 0 H ASP A 26 -2.534 -11.985 -8.776 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.825 -14.758 -9.355 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.550 -12.854 -11.010 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -0.876 -12.721 -10.510 1.00 0.00 H new ATOM 415 N GLY A 27 -0.281 -13.890 -7.596 1.00 0.00 N ATOM 416 CA GLY A 27 0.901 -14.381 -6.916 1.00 0.00 C ATOM 417 C GLY A 27 2.138 -13.587 -7.280 1.00 0.00 C ATOM 418 O GLY A 27 3.256 -14.099 -7.215 1.00 0.00 O ATOM 0 H GLY A 27 -0.627 -12.992 -7.259 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.745 -14.334 -5.838 1.00 0.00 H new ATOM 0 HA3 GLY A 27 1.056 -15.430 -7.170 1.00 0.00 H new ATOM 422 N GLU A 28 1.937 -12.332 -7.670 1.00 0.00 N ATOM 423 CA GLU A 28 3.041 -11.466 -8.053 1.00 0.00 C ATOM 424 C GLU A 28 3.620 -10.751 -6.836 1.00 0.00 C ATOM 425 O GLU A 28 2.885 -10.248 -5.989 1.00 0.00 O ATOM 426 CB GLU A 28 2.581 -10.454 -9.105 1.00 0.00 C ATOM 427 CG GLU A 28 1.745 -11.072 -10.215 1.00 0.00 C ATOM 428 CD GLU A 28 1.936 -10.373 -11.547 1.00 0.00 C ATOM 429 OE1 GLU A 28 2.936 -10.669 -12.235 1.00 0.00 O ATOM 430 OE2 GLU A 28 1.087 -9.528 -11.901 1.00 0.00 O ATOM 0 H GLU A 28 1.018 -11.894 -7.728 1.00 0.00 H new ATOM 0 HA GLU A 28 3.828 -12.084 -8.485 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.000 -9.672 -8.616 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.456 -9.974 -9.544 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.008 -12.124 -10.320 1.00 0.00 H new ATOM 0 HG3 GLU A 28 0.692 -11.033 -9.936 1.00 0.00 H new ATOM 437 N ASP A 29 4.947 -10.737 -6.747 1.00 0.00 N ATOM 438 CA ASP A 29 5.639 -10.113 -5.626 1.00 0.00 C ATOM 439 C ASP A 29 5.092 -8.713 -5.347 1.00 0.00 C ATOM 440 O ASP A 29 5.198 -7.822 -6.190 1.00 0.00 O ATOM 441 CB ASP A 29 7.140 -10.032 -5.915 1.00 0.00 C ATOM 442 CG ASP A 29 7.955 -10.927 -5.002 1.00 0.00 C ATOM 443 OD1 ASP A 29 7.816 -12.164 -5.105 1.00 0.00 O ATOM 444 OD2 ASP A 29 8.734 -10.390 -4.185 1.00 0.00 O ATOM 0 H ASP A 29 5.566 -11.153 -7.442 1.00 0.00 H new ATOM 0 HA ASP A 29 5.470 -10.729 -4.743 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.323 -10.313 -6.952 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.474 -9.001 -5.801 1.00 0.00 H new ATOM 449 N PRO A 30 4.507 -8.490 -4.155 1.00 0.00 N ATOM 450 CA PRO A 30 3.964 -7.183 -3.782 1.00 0.00 C ATOM 451 C PRO A 30 5.054 -6.124 -3.683 1.00 0.00 C ATOM 452 O PRO A 30 4.904 -5.016 -4.194 1.00 0.00 O ATOM 453 CB PRO A 30 3.322 -7.417 -2.409 1.00 0.00 C ATOM 454 CG PRO A 30 3.217 -8.898 -2.266 1.00 0.00 C ATOM 455 CD PRO A 30 4.337 -9.477 -3.080 1.00 0.00 C ATOM 0 HA PRO A 30 3.259 -6.813 -4.527 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.930 -6.988 -1.613 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.341 -6.946 -2.349 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.301 -9.195 -1.221 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.251 -9.256 -2.622 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.247 -9.593 -2.491 1.00 0.00 H new ATOM 0 HD3 PRO A 30 4.084 -10.462 -3.472 1.00 0.00 H new ATOM 463 N LYS A 31 6.166 -6.481 -3.042 1.00 0.00 N ATOM 464 CA LYS A 31 7.295 -5.565 -2.900 1.00 0.00 C ATOM 465 C LYS A 31 7.616 -4.906 -4.237 1.00 0.00 C ATOM 466 O LYS A 31 7.883 -3.706 -4.305 1.00 0.00 O ATOM 467 CB LYS A 31 8.518 -6.305 -2.367 1.00 0.00 C ATOM 468 CG LYS A 31 9.018 -5.768 -1.034 1.00 0.00 C ATOM 469 CD LYS A 31 9.869 -6.795 -0.304 1.00 0.00 C ATOM 470 CE LYS A 31 11.096 -7.182 -1.113 1.00 0.00 C ATOM 471 NZ LYS A 31 10.829 -8.339 -2.013 1.00 0.00 N ATOM 0 H LYS A 31 6.308 -7.396 -2.614 1.00 0.00 H new ATOM 0 HA LYS A 31 7.022 -4.788 -2.186 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.274 -7.361 -2.256 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.321 -6.239 -3.101 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.602 -4.863 -1.201 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.168 -5.489 -0.411 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.180 -6.392 0.660 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.272 -7.684 -0.100 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.423 -6.328 -1.707 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.913 -7.430 -0.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.580 -9.049 -1.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.911 -8.764 -1.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.808 -8.013 -3.000 1.00 0.00 H new ATOM 485 N ASP A 32 7.540 -5.693 -5.305 1.00 0.00 N ATOM 486 CA ASP A 32 7.748 -5.173 -6.647 1.00 0.00 C ATOM 487 C ASP A 32 6.620 -4.212 -6.994 1.00 0.00 C ATOM 488 O ASP A 32 6.849 -3.126 -7.532 1.00 0.00 O ATOM 489 CB ASP A 32 7.797 -6.315 -7.663 1.00 0.00 C ATOM 490 CG ASP A 32 9.026 -6.253 -8.548 1.00 0.00 C ATOM 491 OD1 ASP A 32 9.449 -5.131 -8.899 1.00 0.00 O ATOM 492 OD2 ASP A 32 9.566 -7.326 -8.890 1.00 0.00 O ATOM 0 H ASP A 32 7.336 -6.692 -5.265 1.00 0.00 H new ATOM 0 HA ASP A 32 8.701 -4.644 -6.681 1.00 0.00 H new ATOM 0 HB2 ASP A 32 7.782 -7.268 -7.134 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.903 -6.282 -8.286 1.00 0.00 H new ATOM 497 N VAL A 33 5.400 -4.605 -6.640 1.00 0.00 N ATOM 498 CA VAL A 33 4.239 -3.762 -6.861 1.00 0.00 C ATOM 499 C VAL A 33 4.452 -2.405 -6.215 1.00 0.00 C ATOM 500 O VAL A 33 4.191 -1.371 -6.822 1.00 0.00 O ATOM 501 CB VAL A 33 2.954 -4.388 -6.287 1.00 0.00 C ATOM 502 CG1 VAL A 33 1.756 -3.494 -6.574 1.00 0.00 C ATOM 503 CG2 VAL A 33 2.740 -5.786 -6.847 1.00 0.00 C ATOM 0 H VAL A 33 5.194 -5.502 -6.200 1.00 0.00 H new ATOM 0 HA VAL A 33 4.119 -3.656 -7.939 1.00 0.00 H new ATOM 0 HB VAL A 33 3.063 -4.475 -5.206 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.855 -3.949 -6.162 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.912 -2.518 -6.114 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.642 -3.373 -7.651 1.00 0.00 H new ATOM 0 HG21 VAL A 33 1.827 -6.210 -6.429 1.00 0.00 H new ATOM 0 HG22 VAL A 33 2.652 -5.734 -7.932 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.588 -6.418 -6.582 1.00 0.00 H new ATOM 513 N LEU A 34 4.940 -2.418 -4.975 1.00 0.00 N ATOM 514 CA LEU A 34 5.201 -1.183 -4.242 1.00 0.00 C ATOM 515 C LEU A 34 6.010 -0.221 -5.095 1.00 0.00 C ATOM 516 O LEU A 34 5.701 0.969 -5.172 1.00 0.00 O ATOM 517 CB LEU A 34 5.943 -1.479 -2.938 1.00 0.00 C ATOM 518 CG LEU A 34 5.055 -1.916 -1.770 1.00 0.00 C ATOM 519 CD1 LEU A 34 4.331 -0.720 -1.174 1.00 0.00 C ATOM 520 CD2 LEU A 34 4.054 -2.967 -2.220 1.00 0.00 C ATOM 0 H LEU A 34 5.162 -3.269 -4.459 1.00 0.00 H new ATOM 0 HA LEU A 34 4.244 -0.720 -4.001 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.679 -2.260 -3.126 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.494 -0.587 -2.641 1.00 0.00 H new ATOM 0 HG LEU A 34 5.694 -2.354 -1.003 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.705 -1.050 -0.345 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.061 0.004 -0.811 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.707 -0.255 -1.937 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.433 -3.264 -1.375 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.423 -2.555 -3.007 1.00 0.00 H new ATOM 0 HD23 LEU A 34 4.587 -3.838 -2.602 1.00 0.00 H new ATOM 532 N ASP A 35 7.030 -0.749 -5.762 1.00 0.00 N ATOM 533 CA ASP A 35 7.847 0.059 -6.649 1.00 0.00 C ATOM 534 C ASP A 35 6.961 0.734 -7.689 1.00 0.00 C ATOM 535 O ASP A 35 7.233 1.852 -8.128 1.00 0.00 O ATOM 536 CB ASP A 35 8.907 -0.803 -7.338 1.00 0.00 C ATOM 537 CG ASP A 35 10.128 -0.002 -7.748 1.00 0.00 C ATOM 538 OD1 ASP A 35 10.175 1.207 -7.439 1.00 0.00 O ATOM 539 OD2 ASP A 35 11.035 -0.583 -8.379 1.00 0.00 O ATOM 0 H ASP A 35 7.307 -1.729 -5.704 1.00 0.00 H new ATOM 0 HA ASP A 35 8.356 0.822 -6.061 1.00 0.00 H new ATOM 0 HB2 ASP A 35 9.211 -1.606 -6.666 1.00 0.00 H new ATOM 0 HB3 ASP A 35 8.472 -1.273 -8.220 1.00 0.00 H new ATOM 544 N ASP A 36 5.880 0.049 -8.052 1.00 0.00 N ATOM 545 CA ASP A 36 4.922 0.574 -9.019 1.00 0.00 C ATOM 546 C ASP A 36 3.870 1.436 -8.325 1.00 0.00 C ATOM 547 O ASP A 36 3.491 2.494 -8.828 1.00 0.00 O ATOM 548 CB ASP A 36 4.243 -0.573 -9.770 1.00 0.00 C ATOM 549 CG ASP A 36 4.679 -0.652 -11.220 1.00 0.00 C ATOM 550 OD1 ASP A 36 4.638 0.389 -11.910 1.00 0.00 O ATOM 551 OD2 ASP A 36 5.062 -1.754 -11.666 1.00 0.00 O ATOM 0 H ASP A 36 5.645 -0.875 -7.689 1.00 0.00 H new ATOM 0 HA ASP A 36 5.464 1.195 -9.732 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.472 -1.515 -9.273 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.162 -0.443 -9.725 1.00 0.00 H new ATOM 556 N LEU A 37 3.406 0.980 -7.162 1.00 0.00 N ATOM 557 CA LEU A 37 2.409 1.714 -6.388 1.00 0.00 C ATOM 558 C LEU A 37 2.829 3.170 -6.223 1.00 0.00 C ATOM 559 O LEU A 37 2.003 4.078 -6.271 1.00 0.00 O ATOM 560 CB LEU A 37 2.226 1.072 -5.011 1.00 0.00 C ATOM 561 CG LEU A 37 1.275 -0.129 -4.964 1.00 0.00 C ATOM 562 CD1 LEU A 37 1.892 -1.276 -4.183 1.00 0.00 C ATOM 563 CD2 LEU A 37 -0.053 0.271 -4.344 1.00 0.00 C ATOM 0 H LEU A 37 3.706 0.103 -6.735 1.00 0.00 H new ATOM 0 HA LEU A 37 1.463 1.677 -6.927 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.202 0.755 -4.645 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.858 1.832 -4.321 1.00 0.00 H new ATOM 0 HG LEU A 37 1.100 -0.463 -5.987 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.199 -2.117 -4.163 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.822 -1.583 -4.661 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.099 -0.952 -3.163 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -0.717 -0.593 -4.318 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.113 0.632 -3.329 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.509 1.062 -4.940 1.00 0.00 H new ATOM 575 N GLY A 38 4.125 3.377 -6.026 1.00 0.00 N ATOM 576 CA GLY A 38 4.649 4.720 -5.870 1.00 0.00 C ATOM 577 C GLY A 38 4.215 5.376 -4.575 1.00 0.00 C ATOM 578 O GLY A 38 3.536 6.402 -4.587 1.00 0.00 O ATOM 0 H GLY A 38 4.824 2.636 -5.971 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.738 4.686 -5.907 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.320 5.333 -6.710 1.00 0.00 H new ATOM 582 N LEU A 39 4.627 4.795 -3.454 1.00 0.00 N ATOM 583 CA LEU A 39 4.279 5.328 -2.145 1.00 0.00 C ATOM 584 C LEU A 39 5.453 6.086 -1.527 1.00 0.00 C ATOM 585 O LEU A 39 5.545 6.228 -0.308 1.00 0.00 O ATOM 586 CB LEU A 39 3.832 4.190 -1.230 1.00 0.00 C ATOM 587 CG LEU A 39 2.900 3.178 -1.892 1.00 0.00 C ATOM 588 CD1 LEU A 39 3.693 2.110 -2.628 1.00 0.00 C ATOM 589 CD2 LEU A 39 1.988 2.544 -0.859 1.00 0.00 C ATOM 0 H LEU A 39 5.203 3.954 -3.427 1.00 0.00 H new ATOM 0 HA LEU A 39 3.458 6.035 -2.265 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.715 3.667 -0.863 1.00 0.00 H new ATOM 0 HB3 LEU A 39 3.329 4.615 -0.361 1.00 0.00 H new ATOM 0 HG LEU A 39 2.286 3.707 -2.621 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.006 1.401 -3.091 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.306 2.578 -3.399 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.337 1.584 -1.923 1.00 0.00 H new ATOM 0 HD21 LEU A 39 1.330 1.825 -1.347 1.00 0.00 H new ATOM 0 HD22 LEU A 39 2.590 2.033 -0.107 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.388 3.318 -0.379 1.00 0.00 H new ATOM 601 N LYS A 40 6.338 6.585 -2.386 1.00 0.00 N ATOM 602 CA LYS A 40 7.496 7.362 -1.950 1.00 0.00 C ATOM 603 C LYS A 40 8.333 6.613 -0.911 1.00 0.00 C ATOM 604 O LYS A 40 9.278 5.907 -1.263 1.00 0.00 O ATOM 605 CB LYS A 40 7.044 8.715 -1.394 1.00 0.00 C ATOM 606 CG LYS A 40 8.179 9.542 -0.811 1.00 0.00 C ATOM 607 CD LYS A 40 9.013 10.190 -1.905 1.00 0.00 C ATOM 608 CE LYS A 40 10.048 11.140 -1.326 1.00 0.00 C ATOM 609 NZ LYS A 40 9.566 12.549 -1.319 1.00 0.00 N ATOM 0 H LYS A 40 6.274 6.464 -3.397 1.00 0.00 H new ATOM 0 HA LYS A 40 8.130 7.523 -2.822 1.00 0.00 H new ATOM 0 HB2 LYS A 40 6.563 9.283 -2.190 1.00 0.00 H new ATOM 0 HB3 LYS A 40 6.293 8.549 -0.622 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.771 10.313 -0.158 1.00 0.00 H new ATOM 0 HG3 LYS A 40 8.815 8.906 -0.195 1.00 0.00 H new ATOM 0 HD2 LYS A 40 9.513 9.417 -2.489 1.00 0.00 H new ATOM 0 HD3 LYS A 40 8.360 10.734 -2.588 1.00 0.00 H new ATOM 0 HE2 LYS A 40 10.292 10.835 -0.308 1.00 0.00 H new ATOM 0 HE3 LYS A 40 10.967 11.074 -1.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 10.301 13.165 -0.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 9.357 12.849 -2.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 8.703 12.618 -0.743 1.00 0.00 H new ATOM 623 N ARG A 41 8.014 6.799 0.370 1.00 0.00 N ATOM 624 CA ARG A 41 8.776 6.170 1.445 1.00 0.00 C ATOM 625 C ARG A 41 8.337 4.729 1.679 1.00 0.00 C ATOM 626 O ARG A 41 7.428 4.226 1.017 1.00 0.00 O ATOM 627 CB ARG A 41 8.626 6.971 2.740 1.00 0.00 C ATOM 628 CG ARG A 41 9.528 8.193 2.804 1.00 0.00 C ATOM 629 CD ARG A 41 8.954 9.266 3.714 1.00 0.00 C ATOM 630 NE ARG A 41 9.965 10.245 4.108 1.00 0.00 N ATOM 631 CZ ARG A 41 9.676 11.446 4.598 1.00 0.00 C ATOM 632 NH1 ARG A 41 8.412 11.814 4.755 1.00 0.00 N ATOM 633 NH2 ARG A 41 10.651 12.281 4.933 1.00 0.00 N ATOM 0 H ARG A 41 7.236 7.378 0.686 1.00 0.00 H new ATOM 0 HA ARG A 41 9.823 6.160 1.141 1.00 0.00 H new ATOM 0 HB2 ARG A 41 7.589 7.289 2.843 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.846 6.322 3.587 1.00 0.00 H new ATOM 0 HG2 ARG A 41 10.514 7.899 3.164 1.00 0.00 H new ATOM 0 HG3 ARG A 41 9.663 8.599 1.802 1.00 0.00 H new ATOM 0 HD2 ARG A 41 8.136 9.774 3.204 1.00 0.00 H new ATOM 0 HD3 ARG A 41 8.534 8.800 4.605 1.00 0.00 H new ATOM 0 HE ARG A 41 10.947 9.992 4.001 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.659 11.175 4.500 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.192 12.736 5.131 1.00 0.00 H new ATOM 0 HH21 ARG A 41 11.625 12.002 4.815 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.427 13.202 5.309 1.00 0.00 H new ATOM 647 N TYR A 42 8.996 4.073 2.629 1.00 0.00 N ATOM 648 CA TYR A 42 8.682 2.690 2.964 1.00 0.00 C ATOM 649 C TYR A 42 7.845 2.611 4.236 1.00 0.00 C ATOM 650 O TYR A 42 7.163 1.616 4.476 1.00 0.00 O ATOM 651 CB TYR A 42 9.968 1.879 3.137 1.00 0.00 C ATOM 652 CG TYR A 42 10.782 2.283 4.346 1.00 0.00 C ATOM 653 CD1 TYR A 42 10.339 2.001 5.632 1.00 0.00 C ATOM 654 CD2 TYR A 42 11.996 2.942 4.199 1.00 0.00 C ATOM 655 CE1 TYR A 42 11.081 2.368 6.738 1.00 0.00 C ATOM 656 CE2 TYR A 42 12.744 3.312 5.300 1.00 0.00 C ATOM 657 CZ TYR A 42 12.283 3.022 6.568 1.00 0.00 C ATOM 658 OH TYR A 42 13.024 3.388 7.667 1.00 0.00 O ATOM 0 H TYR A 42 9.752 4.479 3.181 1.00 0.00 H new ATOM 0 HA TYR A 42 8.102 2.270 2.143 1.00 0.00 H new ATOM 0 HB2 TYR A 42 9.713 0.822 3.218 1.00 0.00 H new ATOM 0 HB3 TYR A 42 10.581 1.991 2.243 1.00 0.00 H new ATOM 0 HD1 TYR A 42 9.399 1.487 5.769 1.00 0.00 H new ATOM 0 HD2 TYR A 42 12.361 3.169 3.208 1.00 0.00 H new ATOM 0 HE1 TYR A 42 10.721 2.144 7.731 1.00 0.00 H new ATOM 0 HE2 TYR A 42 13.685 3.826 5.169 1.00 0.00 H new ATOM 0 HH TYR A 42 13.844 3.838 7.374 1.00 0.00 H new ATOM 668 N CYS A 43 7.892 3.669 5.048 1.00 0.00 N ATOM 669 CA CYS A 43 7.123 3.708 6.290 1.00 0.00 C ATOM 670 C CYS A 43 5.673 3.302 6.037 1.00 0.00 C ATOM 671 O CYS A 43 5.002 2.769 6.920 1.00 0.00 O ATOM 672 CB CYS A 43 7.184 5.106 6.913 1.00 0.00 C ATOM 673 SG CYS A 43 6.321 6.382 5.968 1.00 0.00 S ATOM 0 H CYS A 43 8.450 4.504 4.869 1.00 0.00 H new ATOM 0 HA CYS A 43 7.563 2.996 6.989 1.00 0.00 H new ATOM 0 HB2 CYS A 43 6.758 5.063 7.915 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.229 5.396 7.023 1.00 0.00 H new ATOM 678 N CYS A 44 5.215 3.522 4.808 1.00 0.00 N ATOM 679 CA CYS A 44 3.862 3.147 4.409 1.00 0.00 C ATOM 680 C CYS A 44 3.840 1.700 3.925 1.00 0.00 C ATOM 681 O CYS A 44 3.011 0.902 4.357 1.00 0.00 O ATOM 682 CB CYS A 44 3.348 4.073 3.295 1.00 0.00 C ATOM 683 SG CYS A 44 4.063 5.735 3.289 1.00 0.00 S ATOM 0 H CYS A 44 5.764 3.960 4.068 1.00 0.00 H new ATOM 0 HA CYS A 44 3.210 3.247 5.276 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.550 3.604 2.332 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.265 4.160 3.387 1.00 0.00 H new ATOM 688 N ARG A 45 4.776 1.371 3.043 1.00 0.00 N ATOM 689 CA ARG A 45 4.873 0.027 2.483 1.00 0.00 C ATOM 690 C ARG A 45 4.838 -1.041 3.572 1.00 0.00 C ATOM 691 O ARG A 45 3.955 -1.898 3.579 1.00 0.00 O ATOM 692 CB ARG A 45 6.159 -0.116 1.667 1.00 0.00 C ATOM 693 CG ARG A 45 6.358 0.989 0.641 1.00 0.00 C ATOM 694 CD ARG A 45 7.575 0.730 -0.231 1.00 0.00 C ATOM 695 NE ARG A 45 7.799 1.804 -1.195 1.00 0.00 N ATOM 696 CZ ARG A 45 8.600 1.690 -2.250 1.00 0.00 C ATOM 697 NH1 ARG A 45 9.251 0.556 -2.471 1.00 0.00 N ATOM 698 NH2 ARG A 45 8.754 2.711 -3.083 1.00 0.00 N ATOM 0 H ARG A 45 5.483 2.020 2.698 1.00 0.00 H new ATOM 0 HA ARG A 45 4.009 -0.120 1.834 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.011 -0.126 2.347 1.00 0.00 H new ATOM 0 HB3 ARG A 45 6.149 -1.078 1.155 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.470 1.068 0.014 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.473 1.945 1.152 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.456 0.621 0.401 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.445 -0.213 -0.763 1.00 0.00 H new ATOM 0 HE ARG A 45 7.314 2.690 -1.051 1.00 0.00 H new ATOM 0 HH11 ARG A 45 9.138 -0.230 -1.831 1.00 0.00 H new ATOM 0 HH12 ARG A 45 9.865 0.470 -3.281 1.00 0.00 H new ATOM 0 HH21 ARG A 45 8.257 3.586 -2.915 1.00 0.00 H new ATOM 0 HH22 ARG A 45 9.369 2.621 -3.892 1.00 0.00 H new ATOM 712 N ARG A 46 5.813 -0.993 4.478 1.00 0.00 N ATOM 713 CA ARG A 46 5.929 -1.982 5.553 1.00 0.00 C ATOM 714 C ARG A 46 4.570 -2.369 6.132 1.00 0.00 C ATOM 715 O ARG A 46 4.334 -3.533 6.455 1.00 0.00 O ATOM 716 CB ARG A 46 6.821 -1.445 6.673 1.00 0.00 C ATOM 717 CG ARG A 46 6.217 -0.272 7.428 1.00 0.00 C ATOM 718 CD ARG A 46 7.238 0.378 8.349 1.00 0.00 C ATOM 719 NE ARG A 46 6.810 0.360 9.745 1.00 0.00 N ATOM 720 CZ ARG A 46 5.991 1.262 10.279 1.00 0.00 C ATOM 721 NH1 ARG A 46 5.512 2.250 9.536 1.00 0.00 N ATOM 722 NH2 ARG A 46 5.649 1.177 11.557 1.00 0.00 N ATOM 0 H ARG A 46 6.539 -0.276 4.490 1.00 0.00 H new ATOM 0 HA ARG A 46 6.375 -2.875 5.116 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.029 -2.250 7.377 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.777 -1.139 6.248 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.843 0.466 6.718 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.363 -0.614 8.012 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.192 -0.142 8.256 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.405 1.408 8.035 1.00 0.00 H new ATOM 0 HE ARG A 46 7.159 -0.387 10.345 1.00 0.00 H new ATOM 0 HH11 ARG A 46 5.771 2.320 8.552 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.884 2.940 9.948 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.014 0.419 12.133 1.00 0.00 H new ATOM 0 HH22 ARG A 46 5.021 1.870 11.964 1.00 0.00 H new ATOM 736 N MET A 47 3.688 -1.389 6.275 1.00 0.00 N ATOM 737 CA MET A 47 2.369 -1.635 6.839 1.00 0.00 C ATOM 738 C MET A 47 1.403 -2.167 5.786 1.00 0.00 C ATOM 739 O MET A 47 0.470 -2.904 6.106 1.00 0.00 O ATOM 740 CB MET A 47 1.803 -0.351 7.444 1.00 0.00 C ATOM 741 CG MET A 47 2.525 0.109 8.700 1.00 0.00 C ATOM 742 SD MET A 47 2.673 1.905 8.807 1.00 0.00 S ATOM 743 CE MET A 47 1.178 2.434 7.971 1.00 0.00 C ATOM 0 H MET A 47 3.862 -0.420 6.009 1.00 0.00 H new ATOM 0 HA MET A 47 2.481 -2.389 7.618 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.851 0.442 6.698 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.750 -0.505 7.678 1.00 0.00 H new ATOM 0 HG2 MET A 47 1.991 -0.259 9.576 1.00 0.00 H new ATOM 0 HG3 MET A 47 3.520 -0.335 8.724 1.00 0.00 H new ATOM 0 HE1 MET A 47 0.965 3.471 8.229 1.00 0.00 H new ATOM 0 HE2 MET A 47 1.314 2.349 6.893 1.00 0.00 H new ATOM 0 HE3 MET A 47 0.345 1.804 8.282 1.00 0.00 H new ATOM 753 N LEU A 48 1.618 -1.777 4.535 1.00 0.00 N ATOM 754 CA LEU A 48 0.737 -2.191 3.449 1.00 0.00 C ATOM 755 C LEU A 48 1.094 -3.577 2.932 1.00 0.00 C ATOM 756 O LEU A 48 0.291 -4.506 3.015 1.00 0.00 O ATOM 757 CB LEU A 48 0.803 -1.192 2.296 1.00 0.00 C ATOM 758 CG LEU A 48 0.642 0.268 2.701 1.00 0.00 C ATOM 759 CD1 LEU A 48 1.447 1.165 1.779 1.00 0.00 C ATOM 760 CD2 LEU A 48 -0.820 0.667 2.673 1.00 0.00 C ATOM 0 H LEU A 48 2.391 -1.177 4.248 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.276 -2.222 3.851 1.00 0.00 H new ATOM 0 HB2 LEU A 48 1.760 -1.309 1.787 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.026 -1.441 1.574 1.00 0.00 H new ATOM 0 HG LEU A 48 1.016 0.386 3.718 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.321 2.205 2.082 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.501 0.895 1.838 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.097 1.041 0.754 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.917 1.713 2.965 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.214 0.533 1.666 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -1.381 0.043 3.368 1.00 0.00 H new ATOM 772 N ILE A 49 2.299 -3.706 2.380 1.00 0.00 N ATOM 773 CA ILE A 49 2.760 -4.977 1.814 1.00 0.00 C ATOM 774 C ILE A 49 2.364 -6.163 2.693 1.00 0.00 C ATOM 775 O ILE A 49 2.148 -7.269 2.199 1.00 0.00 O ATOM 776 CB ILE A 49 4.288 -4.995 1.600 1.00 0.00 C ATOM 777 CG1 ILE A 49 5.002 -4.205 2.697 1.00 0.00 C ATOM 778 CG2 ILE A 49 4.637 -4.434 0.231 1.00 0.00 C ATOM 779 CD1 ILE A 49 6.225 -4.906 3.248 1.00 0.00 C ATOM 0 H ILE A 49 2.976 -2.946 2.312 1.00 0.00 H new ATOM 0 HA ILE A 49 2.269 -5.071 0.845 1.00 0.00 H new ATOM 0 HB ILE A 49 4.627 -6.030 1.651 1.00 0.00 H new ATOM 0 HG12 ILE A 49 5.298 -3.234 2.300 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.303 -4.017 3.512 1.00 0.00 H new ATOM 0 HG21 ILE A 49 5.718 -4.453 0.095 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.163 -5.039 -0.542 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.280 -3.407 0.157 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.681 -4.288 4.022 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.933 -5.865 3.675 1.00 0.00 H new ATOM 0 HD13 ILE A 49 6.943 -5.070 2.445 1.00 0.00 H new ATOM 791 N SER A 50 2.245 -5.916 3.993 1.00 0.00 N ATOM 792 CA SER A 50 1.871 -6.960 4.936 1.00 0.00 C ATOM 793 C SER A 50 0.355 -7.087 5.058 1.00 0.00 C ATOM 794 O SER A 50 -0.233 -8.077 4.623 1.00 0.00 O ATOM 795 CB SER A 50 2.472 -6.664 6.314 1.00 0.00 C ATOM 796 OG SER A 50 3.616 -5.836 6.206 1.00 0.00 O ATOM 0 H SER A 50 2.402 -5.001 4.416 1.00 0.00 H new ATOM 0 HA SER A 50 2.264 -7.904 4.558 1.00 0.00 H new ATOM 0 HB2 SER A 50 1.726 -6.178 6.942 1.00 0.00 H new ATOM 0 HB3 SER A 50 2.742 -7.599 6.805 1.00 0.00 H new ATOM 0 HG SER A 50 3.396 -4.932 6.514 1.00 0.00 H new ATOM 802 N HIS A 51 -0.261 -6.108 5.711 1.00 0.00 N ATOM 803 CA HIS A 51 -1.697 -6.124 5.954 1.00 0.00 C ATOM 804 C HIS A 51 -2.483 -5.483 4.816 1.00 0.00 C ATOM 805 O HIS A 51 -3.226 -6.159 4.103 1.00 0.00 O ATOM 806 CB HIS A 51 -1.997 -5.386 7.256 1.00 0.00 C ATOM 807 CG HIS A 51 -1.397 -6.032 8.462 1.00 0.00 C ATOM 808 ND1 HIS A 51 -2.039 -7.042 9.136 1.00 0.00 N ATOM 809 CD2 HIS A 51 -0.216 -5.771 9.071 1.00 0.00 C ATOM 810 CE1 HIS A 51 -1.240 -7.374 10.135 1.00 0.00 C ATOM 811 NE2 HIS A 51 -0.124 -6.629 10.134 1.00 0.00 N ATOM 0 H HIS A 51 0.217 -5.288 6.084 1.00 0.00 H new ATOM 0 HA HIS A 51 -2.009 -7.166 6.023 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -1.625 -4.364 7.179 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -3.077 -5.323 7.387 1.00 0.00 H new ATOM 0 HD2 HIS A 51 0.512 -5.030 8.776 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -1.457 -8.145 10.859 1.00 0.00 H new ATOM 0 HE2 HIS A 51 0.647 -6.690 10.799 1.00 0.00 H new ATOM 819 N VAL A 52 -2.355 -4.161 4.693 1.00 0.00 N ATOM 820 CA VAL A 52 -3.091 -3.381 3.691 1.00 0.00 C ATOM 821 C VAL A 52 -4.518 -3.903 3.502 1.00 0.00 C ATOM 822 O VAL A 52 -4.848 -4.500 2.479 1.00 0.00 O ATOM 823 CB VAL A 52 -2.364 -3.330 2.326 1.00 0.00 C ATOM 824 CG1 VAL A 52 -2.244 -4.709 1.693 1.00 0.00 C ATOM 825 CG2 VAL A 52 -3.074 -2.362 1.392 1.00 0.00 C ATOM 0 H VAL A 52 -1.740 -3.600 5.283 1.00 0.00 H new ATOM 0 HA VAL A 52 -3.139 -2.365 4.082 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.349 -2.972 2.501 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.727 -4.627 0.737 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.679 -5.365 2.355 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -3.239 -5.124 1.533 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.554 -2.333 0.434 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -4.101 -2.692 1.238 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -3.076 -1.365 1.834 1.00 0.00 H new ATOM 835 N GLU A 53 -5.362 -3.661 4.502 1.00 0.00 N ATOM 836 CA GLU A 53 -6.754 -4.104 4.463 1.00 0.00 C ATOM 837 C GLU A 53 -7.398 -3.793 3.114 1.00 0.00 C ATOM 838 O GLU A 53 -7.610 -2.630 2.771 1.00 0.00 O ATOM 839 CB GLU A 53 -7.553 -3.433 5.584 1.00 0.00 C ATOM 840 CG GLU A 53 -7.704 -4.295 6.825 1.00 0.00 C ATOM 841 CD GLU A 53 -7.964 -3.476 8.075 1.00 0.00 C ATOM 842 OE1 GLU A 53 -7.953 -2.231 7.982 1.00 0.00 O ATOM 843 OE2 GLU A 53 -8.180 -4.080 9.147 1.00 0.00 O ATOM 0 H GLU A 53 -5.105 -3.159 5.352 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.764 -5.185 4.606 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.063 -2.499 5.859 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -8.543 -3.175 5.208 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.525 -4.997 6.678 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -6.799 -4.887 6.964 1.00 0.00 H new ATOM 850 N THR A 54 -7.711 -4.840 2.358 1.00 0.00 N ATOM 851 CA THR A 54 -8.332 -4.678 1.048 1.00 0.00 C ATOM 852 C THR A 54 -9.747 -5.244 1.036 1.00 0.00 C ATOM 853 O THR A 54 -10.182 -5.834 0.047 1.00 0.00 O ATOM 854 CB THR A 54 -7.507 -5.367 -0.054 1.00 0.00 C ATOM 855 OG1 THR A 54 -7.051 -6.647 0.402 1.00 0.00 O ATOM 856 CG2 THR A 54 -6.315 -4.512 -0.457 1.00 0.00 C ATOM 0 H THR A 54 -7.545 -5.809 2.629 1.00 0.00 H new ATOM 0 HA THR A 54 -8.370 -3.607 0.847 1.00 0.00 H new ATOM 0 HB THR A 54 -8.148 -5.499 -0.926 1.00 0.00 H new ATOM 0 HG1 THR A 54 -6.529 -7.079 -0.306 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.749 -5.021 -1.237 1.00 0.00 H new ATOM 0 HG22 THR A 54 -6.667 -3.551 -0.833 1.00 0.00 H new ATOM 0 HG23 THR A 54 -5.674 -4.350 0.410 1.00 0.00 H new ATOM 864 N TRP A 55 -10.464 -5.060 2.141 1.00 0.00 N ATOM 865 CA TRP A 55 -11.831 -5.553 2.258 1.00 0.00 C ATOM 866 C TRP A 55 -12.829 -4.519 1.747 1.00 0.00 C ATOM 867 O TRP A 55 -12.580 -3.311 1.941 1.00 0.00 O ATOM 868 CB TRP A 55 -12.146 -5.905 3.712 1.00 0.00 C ATOM 869 CG TRP A 55 -13.367 -6.759 3.868 1.00 0.00 C ATOM 870 CD1 TRP A 55 -14.596 -6.360 4.307 1.00 0.00 C ATOM 871 CD2 TRP A 55 -13.475 -8.159 3.586 1.00 0.00 C ATOM 872 NE1 TRP A 55 -15.463 -7.426 4.316 1.00 0.00 N ATOM 873 CE2 TRP A 55 -14.798 -8.541 3.877 1.00 0.00 C ATOM 874 CE3 TRP A 55 -12.583 -9.126 3.116 1.00 0.00 C ATOM 875 CZ2 TRP A 55 -15.249 -9.849 3.712 1.00 0.00 C ATOM 876 CZ3 TRP A 55 -13.032 -10.423 2.952 1.00 0.00 C ATOM 877 CH2 TRP A 55 -14.354 -10.774 3.250 1.00 0.00 C ATOM 878 OXT TRP A 55 -13.853 -4.927 1.158 1.00 0.00 O ATOM 0 H TRP A 55 -10.120 -4.573 2.968 1.00 0.00 H new ATOM 0 HA TRP A 55 -11.919 -6.451 1.646 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -11.291 -6.424 4.145 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -12.281 -4.984 4.280 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -14.850 -5.353 4.604 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -16.441 -7.393 4.603 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -11.561 -8.865 2.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -16.268 -10.122 3.941 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -12.351 -11.178 2.588 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -14.674 -11.796 3.112 1.00 0.00 H new TER 889 TRP A 55 HETATM 890 ZN ZN A 56 4.624 7.394 4.925 1.00 0.00 ZN