USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 435 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.016 K(o=-0.016,f=-1.4) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 163:sc= 0 (180deg=-0.509) USER MOD Single : A 26 MET CE :methyl -177:sc= 0 (180deg=-0.00654) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 170:sc= -0.735 USER MOD Single : A 46 SER OG : rot -30:sc= 1.29 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -0.295 K(o=-0.3,f=-6.4!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -2.59 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -1.7 K(o=-1.7,f=-6.2!) USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 -11.842 4.257 -1.587 1.00 0.00 N ATOM 19 CA LYS A 2 -12.288 3.013 -0.983 1.00 0.00 C ATOM 20 C LYS A 2 -11.309 1.895 -1.348 1.00 0.00 C ATOM 21 O LYS A 2 -11.225 1.491 -2.507 1.00 0.00 O ATOM 22 CB LYS A 2 -13.736 2.715 -1.377 1.00 0.00 C ATOM 23 CG LYS A 2 -14.450 1.921 -0.282 1.00 0.00 C ATOM 24 CD LYS A 2 -15.969 2.042 -0.418 1.00 0.00 C ATOM 25 CE LYS A 2 -16.669 0.791 0.116 1.00 0.00 C ATOM 26 NZ LYS A 2 -16.915 0.917 1.570 1.00 0.00 N ATOM 0 HA LYS A 2 -12.288 3.096 0.104 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -14.267 3.650 -1.558 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -13.754 2.152 -2.310 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -14.159 0.872 -0.340 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.139 2.285 0.697 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -16.318 2.919 0.127 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -16.233 2.192 -1.465 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -17.614 0.644 -0.407 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -16.056 -0.088 -0.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -17.391 0.060 1.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -16.009 1.035 2.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -17.519 1.745 1.750 1.00 0.00 H new ATOM 39 N CYS A 3 -10.592 1.427 -0.337 1.00 0.00 N ATOM 40 CA CYS A 3 -9.622 0.363 -0.536 1.00 0.00 C ATOM 41 C CYS A 3 -9.924 -0.756 0.463 1.00 0.00 C ATOM 42 O CYS A 3 -10.873 -0.661 1.239 1.00 0.00 O ATOM 43 CB CYS A 3 -8.186 0.875 -0.403 1.00 0.00 C ATOM 44 SG CYS A 3 -7.509 1.663 -1.910 1.00 0.00 S ATOM 0 H CYS A 3 -10.663 1.765 0.623 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.707 -0.025 -1.551 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.146 1.594 0.415 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.542 0.040 -0.126 1.00 0.00 H new ATOM 49 N LYS A 4 -9.098 -1.791 0.410 1.00 0.00 N ATOM 50 CA LYS A 4 -9.264 -2.927 1.301 1.00 0.00 C ATOM 51 C LYS A 4 -8.350 -2.755 2.516 1.00 0.00 C ATOM 52 O LYS A 4 -7.281 -2.155 2.413 1.00 0.00 O ATOM 53 CB LYS A 4 -9.042 -4.238 0.544 1.00 0.00 C ATOM 54 CG LYS A 4 -10.216 -4.537 -0.390 1.00 0.00 C ATOM 55 CD LYS A 4 -10.596 -6.018 -0.337 1.00 0.00 C ATOM 56 CE LYS A 4 -12.111 -6.192 -0.219 1.00 0.00 C ATOM 57 NZ LYS A 4 -12.482 -7.618 -0.358 1.00 0.00 N ATOM 0 H LYS A 4 -8.312 -1.867 -0.236 1.00 0.00 H new ATOM 0 HA LYS A 4 -10.287 -2.971 1.676 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.120 -4.177 -0.034 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.920 -5.056 1.254 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -11.074 -3.927 -0.108 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.952 -4.262 -1.411 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.238 -6.521 -1.235 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.105 -6.493 0.512 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -12.452 -5.814 0.745 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.611 -5.603 -0.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.514 -7.718 -0.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.174 -7.968 -1.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.020 -8.172 0.391 1.00 0.00 H new ATOM 70 N LYS A 5 -8.804 -3.293 3.638 1.00 0.00 N ATOM 71 CA LYS A 5 -8.040 -3.207 4.871 1.00 0.00 C ATOM 72 C LYS A 5 -7.040 -4.363 4.928 1.00 0.00 C ATOM 73 O LYS A 5 -6.872 -5.093 3.951 1.00 0.00 O ATOM 74 CB LYS A 5 -8.978 -3.146 6.079 1.00 0.00 C ATOM 75 CG LYS A 5 -9.562 -1.742 6.249 1.00 0.00 C ATOM 76 CD LYS A 5 -8.544 -0.800 6.895 1.00 0.00 C ATOM 77 CE LYS A 5 -9.245 0.301 7.693 1.00 0.00 C ATOM 78 NZ LYS A 5 -8.817 1.637 7.221 1.00 0.00 N ATOM 0 H LYS A 5 -9.691 -3.790 3.719 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.462 -2.283 4.897 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -9.786 -3.867 5.954 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.435 -3.429 6.980 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.862 -1.349 5.278 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -10.460 -1.790 6.864 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.885 -1.367 7.552 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.917 -0.352 6.124 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -10.325 0.201 7.589 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.015 0.193 8.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -9.302 2.372 7.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.789 1.735 7.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.059 1.744 6.215 1.00 0.00 H new ATOM 91 N LEU A 6 -6.400 -4.495 6.081 1.00 0.00 N ATOM 92 CA LEU A 6 -5.421 -5.549 6.277 1.00 0.00 C ATOM 93 C LEU A 6 -5.960 -6.856 5.692 1.00 0.00 C ATOM 94 O LEU A 6 -5.434 -7.361 4.701 1.00 0.00 O ATOM 95 CB LEU A 6 -5.031 -5.651 7.754 1.00 0.00 C ATOM 96 CG LEU A 6 -3.844 -4.792 8.195 1.00 0.00 C ATOM 97 CD1 LEU A 6 -4.320 -3.522 8.903 1.00 0.00 C ATOM 98 CD2 LEU A 6 -2.874 -5.601 9.058 1.00 0.00 C ATOM 0 H LEU A 6 -6.541 -3.889 6.889 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.500 -5.316 5.743 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.896 -5.377 8.358 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.803 -6.693 7.978 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.298 -4.479 7.305 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -3.457 -2.929 9.206 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.941 -2.938 8.224 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.902 -3.793 9.784 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.039 -4.968 9.358 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.392 -5.963 9.946 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.498 -6.449 8.486 1.00 0.00 H new ATOM 108 N VAL A 7 -7.003 -7.367 6.331 1.00 0.00 N ATOM 109 CA VAL A 7 -7.619 -8.605 5.886 1.00 0.00 C ATOM 110 C VAL A 7 -8.578 -8.307 4.731 1.00 0.00 C ATOM 111 O VAL A 7 -9.402 -7.398 4.823 1.00 0.00 O ATOM 112 CB VAL A 7 -8.301 -9.303 7.064 1.00 0.00 C ATOM 113 CG1 VAL A 7 -8.913 -10.637 6.632 1.00 0.00 C ATOM 114 CG2 VAL A 7 -7.325 -9.499 8.226 1.00 0.00 C ATOM 0 H VAL A 7 -7.436 -6.946 7.153 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.863 -9.294 5.511 1.00 0.00 H new ATOM 0 HB VAL A 7 -9.110 -8.660 7.411 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.391 -11.112 7.488 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.655 -10.462 5.853 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.129 -11.289 6.246 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.836 -9.997 9.050 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.485 -10.111 7.897 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.958 -8.529 8.560 1.00 0.00 H new ATOM 122 N PRO A 8 -8.435 -9.110 3.643 1.00 0.00 N ATOM 123 CA PRO A 8 -9.279 -8.941 2.472 1.00 0.00 C ATOM 124 C PRO A 8 -10.687 -9.480 2.729 1.00 0.00 C ATOM 125 O PRO A 8 -11.185 -10.312 1.971 1.00 0.00 O ATOM 126 CB PRO A 8 -8.555 -9.677 1.357 1.00 0.00 C ATOM 127 CG PRO A 8 -7.578 -10.617 2.043 1.00 0.00 C ATOM 128 CD PRO A 8 -7.471 -10.196 3.499 1.00 0.00 C ATOM 0 HA PRO A 8 -9.429 -7.894 2.208 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.258 -10.231 0.734 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.032 -8.979 0.704 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -7.924 -11.648 1.968 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.602 -10.572 1.560 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.704 -11.024 4.169 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.462 -9.864 3.742 1.00 0.00 H new ATOM 136 N LEU A 9 -11.290 -8.985 3.800 1.00 0.00 N ATOM 137 CA LEU A 9 -12.632 -9.407 4.166 1.00 0.00 C ATOM 138 C LEU A 9 -13.578 -8.208 4.085 1.00 0.00 C ATOM 139 O LEU A 9 -14.740 -8.354 3.708 1.00 0.00 O ATOM 140 CB LEU A 9 -12.623 -10.093 5.533 1.00 0.00 C ATOM 141 CG LEU A 9 -12.379 -11.604 5.524 1.00 0.00 C ATOM 142 CD1 LEU A 9 -11.981 -12.103 6.914 1.00 0.00 C ATOM 143 CD2 LEU A 9 -13.594 -12.352 4.973 1.00 0.00 C ATOM 0 H LEU A 9 -10.874 -8.296 4.426 1.00 0.00 H new ATOM 0 HA LEU A 9 -13.002 -10.153 3.463 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -11.854 -9.625 6.147 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -13.580 -9.902 6.019 1.00 0.00 H new ATOM 0 HG LEU A 9 -11.543 -11.811 4.856 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -11.813 -13.180 6.880 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -11.066 -11.603 7.232 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -12.780 -11.882 7.622 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -13.394 -13.424 4.977 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -14.464 -12.142 5.596 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -13.791 -12.024 3.952 1.00 0.00 H new ATOM 153 N PHE A 10 -13.047 -7.049 4.446 1.00 0.00 N ATOM 154 CA PHE A 10 -13.830 -5.825 4.420 1.00 0.00 C ATOM 155 C PHE A 10 -13.001 -4.656 3.885 1.00 0.00 C ATOM 156 O PHE A 10 -11.772 -4.698 3.911 1.00 0.00 O ATOM 157 CB PHE A 10 -14.241 -5.526 5.863 1.00 0.00 C ATOM 158 CG PHE A 10 -14.761 -6.745 6.627 1.00 0.00 C ATOM 159 CD1 PHE A 10 -16.062 -7.123 6.501 1.00 0.00 C ATOM 160 CD2 PHE A 10 -13.924 -7.451 7.433 1.00 0.00 C ATOM 161 CE1 PHE A 10 -16.545 -8.254 7.210 1.00 0.00 C ATOM 162 CE2 PHE A 10 -14.407 -8.582 8.143 1.00 0.00 C ATOM 163 CZ PHE A 10 -15.707 -8.960 8.016 1.00 0.00 C ATOM 0 H PHE A 10 -12.083 -6.932 4.758 1.00 0.00 H new ATOM 0 HA PHE A 10 -14.695 -5.950 3.769 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -13.384 -5.114 6.396 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -15.013 -4.757 5.858 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -16.727 -6.562 5.861 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -12.891 -7.151 7.533 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -17.578 -8.554 7.109 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -13.742 -9.142 8.784 1.00 0.00 H new ATOM 0 HZ PHE A 10 -16.074 -9.821 8.555 1.00 0.00 H new ATOM 173 N SER A 11 -13.707 -3.639 3.413 1.00 0.00 N ATOM 174 CA SER A 11 -13.053 -2.459 2.874 1.00 0.00 C ATOM 175 C SER A 11 -13.565 -1.205 3.584 1.00 0.00 C ATOM 176 O SER A 11 -14.715 -1.158 4.016 1.00 0.00 O ATOM 177 CB SER A 11 -13.280 -2.345 1.365 1.00 0.00 C ATOM 178 OG SER A 11 -14.638 -2.593 1.009 1.00 0.00 O ATOM 0 H SER A 11 -14.726 -3.608 3.393 1.00 0.00 H new ATOM 0 HA SER A 11 -11.981 -2.553 3.047 1.00 0.00 H new ATOM 0 HB2 SER A 11 -12.994 -1.348 1.030 1.00 0.00 H new ATOM 0 HB3 SER A 11 -12.634 -3.054 0.847 1.00 0.00 H new ATOM 0 HG SER A 11 -14.742 -2.509 0.038 1.00 0.00 H new ATOM 184 N LYS A 12 -12.685 -0.219 3.683 1.00 0.00 N ATOM 185 CA LYS A 12 -13.034 1.033 4.333 1.00 0.00 C ATOM 186 C LYS A 12 -12.591 2.202 3.451 1.00 0.00 C ATOM 187 O LYS A 12 -12.104 1.996 2.341 1.00 0.00 O ATOM 188 CB LYS A 12 -12.458 1.079 5.750 1.00 0.00 C ATOM 189 CG LYS A 12 -13.559 0.887 6.796 1.00 0.00 C ATOM 190 CD LYS A 12 -13.044 1.211 8.200 1.00 0.00 C ATOM 191 CE LYS A 12 -13.599 0.223 9.228 1.00 0.00 C ATOM 192 NZ LYS A 12 -12.652 -0.895 9.437 1.00 0.00 N ATOM 0 H LYS A 12 -11.731 -0.262 3.324 1.00 0.00 H new ATOM 0 HA LYS A 12 -14.115 1.113 4.450 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -11.703 0.302 5.865 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.959 2.034 5.913 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -14.407 1.529 6.559 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.919 -0.141 6.765 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.955 1.177 8.209 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -13.333 2.226 8.472 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.780 0.736 10.173 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.559 -0.165 8.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.044 -1.556 10.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.500 -1.394 8.537 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.745 -0.522 9.783 1.00 0.00 H new ATOM 205 N THR A 13 -12.777 3.403 3.979 1.00 0.00 N ATOM 206 CA THR A 13 -12.403 4.605 3.253 1.00 0.00 C ATOM 207 C THR A 13 -11.317 5.370 4.013 1.00 0.00 C ATOM 208 O THR A 13 -11.422 5.567 5.222 1.00 0.00 O ATOM 209 CB THR A 13 -13.671 5.427 3.015 1.00 0.00 C ATOM 210 OG1 THR A 13 -14.273 4.815 1.877 1.00 0.00 O ATOM 211 CG2 THR A 13 -13.366 6.853 2.552 1.00 0.00 C ATOM 0 H THR A 13 -13.182 3.569 4.900 1.00 0.00 H new ATOM 0 HA THR A 13 -11.968 4.363 2.283 1.00 0.00 H new ATOM 0 HB THR A 13 -14.259 5.461 3.932 1.00 0.00 H new ATOM 0 HG1 THR A 13 -15.104 5.285 1.654 1.00 0.00 H new ATOM 0 HG21 THR A 13 -14.300 7.393 2.398 1.00 0.00 H new ATOM 0 HG22 THR A 13 -12.773 7.363 3.311 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.807 6.820 1.617 1.00 0.00 H new ATOM 218 N CYS A 14 -10.298 5.779 3.271 1.00 0.00 N ATOM 219 CA CYS A 14 -9.194 6.518 3.859 1.00 0.00 C ATOM 220 C CYS A 14 -9.661 7.950 4.124 1.00 0.00 C ATOM 221 O CYS A 14 -9.979 8.686 3.191 1.00 0.00 O ATOM 222 CB CYS A 14 -7.949 6.478 2.970 1.00 0.00 C ATOM 223 SG CYS A 14 -7.644 4.872 2.148 1.00 0.00 S ATOM 0 H CYS A 14 -10.214 5.613 2.268 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.902 6.053 4.801 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.041 7.250 2.206 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.079 6.731 3.576 1.00 0.00 H new ATOM 228 N PRO A 15 -9.688 8.313 5.435 1.00 0.00 N ATOM 229 CA PRO A 15 -10.111 9.644 5.834 1.00 0.00 C ATOM 230 C PRO A 15 -9.023 10.678 5.535 1.00 0.00 C ATOM 231 O PRO A 15 -7.911 10.320 5.151 1.00 0.00 O ATOM 232 CB PRO A 15 -10.428 9.528 7.316 1.00 0.00 C ATOM 233 CG PRO A 15 -9.733 8.264 7.793 1.00 0.00 C ATOM 234 CD PRO A 15 -9.318 7.468 6.566 1.00 0.00 C ATOM 0 HA PRO A 15 -10.982 9.992 5.279 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -10.069 10.401 7.862 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -11.504 9.469 7.482 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -8.862 8.513 8.399 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -10.401 7.675 8.422 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.248 7.260 6.572 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.829 6.506 6.526 1.00 0.00 H new ATOM 242 N ALA A 16 -9.383 11.939 5.722 1.00 0.00 N ATOM 243 CA ALA A 16 -8.451 13.027 5.477 1.00 0.00 C ATOM 244 C ALA A 16 -7.084 12.663 6.058 1.00 0.00 C ATOM 245 O ALA A 16 -7.001 12.005 7.094 1.00 0.00 O ATOM 246 CB ALA A 16 -9.011 14.322 6.070 1.00 0.00 C ATOM 0 H ALA A 16 -10.307 12.232 6.040 1.00 0.00 H new ATOM 0 HA ALA A 16 -8.321 13.188 4.407 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -8.312 15.138 5.886 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -9.968 14.552 5.603 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -9.152 14.199 7.144 1.00 0.00 H new ATOM 251 N GLY A 17 -6.045 13.107 5.366 1.00 0.00 N ATOM 252 CA GLY A 17 -4.685 12.836 5.801 1.00 0.00 C ATOM 253 C GLY A 17 -4.074 11.683 5.001 1.00 0.00 C ATOM 254 O GLY A 17 -2.896 11.725 4.646 1.00 0.00 O ATOM 0 H GLY A 17 -6.117 13.653 4.507 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.075 13.731 5.680 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.681 12.589 6.863 1.00 0.00 H new ATOM 258 N LYS A 18 -4.900 10.681 4.741 1.00 0.00 N ATOM 259 CA LYS A 18 -4.456 9.520 3.990 1.00 0.00 C ATOM 260 C LYS A 18 -5.405 9.285 2.813 1.00 0.00 C ATOM 261 O LYS A 18 -6.521 8.803 2.998 1.00 0.00 O ATOM 262 CB LYS A 18 -4.309 8.309 4.913 1.00 0.00 C ATOM 263 CG LYS A 18 -5.452 8.252 5.929 1.00 0.00 C ATOM 264 CD LYS A 18 -5.128 7.281 7.066 1.00 0.00 C ATOM 265 CE LYS A 18 -4.282 7.963 8.144 1.00 0.00 C ATOM 266 NZ LYS A 18 -4.864 7.729 9.484 1.00 0.00 N ATOM 0 H LYS A 18 -5.875 10.649 5.037 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.465 9.694 3.571 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.299 7.394 4.320 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.354 8.360 5.437 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.631 9.247 6.336 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.370 7.941 5.431 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.053 6.909 7.506 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.593 6.418 6.671 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.262 7.579 8.112 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.226 9.034 7.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.278 8.198 10.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.829 8.117 9.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.895 6.707 9.675 1.00 0.00 H new ATOM 279 N ASN A 19 -4.926 9.636 1.629 1.00 0.00 N ATOM 280 CA ASN A 19 -5.718 9.469 0.422 1.00 0.00 C ATOM 281 C ASN A 19 -5.002 8.502 -0.523 1.00 0.00 C ATOM 282 O ASN A 19 -5.366 8.387 -1.692 1.00 0.00 O ATOM 283 CB ASN A 19 -5.895 10.801 -0.309 1.00 0.00 C ATOM 284 CG ASN A 19 -7.104 11.567 0.230 1.00 0.00 C ATOM 285 OD1 ASN A 19 -7.595 11.316 1.318 1.00 0.00 O ATOM 286 ND2 ASN A 19 -7.556 12.512 -0.590 1.00 0.00 N ATOM 0 H ASN A 19 -3.999 10.035 1.479 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.696 9.084 0.711 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.996 11.406 -0.193 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.021 10.620 -1.376 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.361 13.078 -0.321 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.098 12.670 -1.487 1.00 0.00 H new ATOM 293 N LEU A 20 -3.996 7.831 0.019 1.00 0.00 N ATOM 294 CA LEU A 20 -3.226 6.878 -0.762 1.00 0.00 C ATOM 295 C LEU A 20 -3.258 5.514 -0.069 1.00 0.00 C ATOM 296 O LEU A 20 -3.016 5.419 1.134 1.00 0.00 O ATOM 297 CB LEU A 20 -1.812 7.408 -1.011 1.00 0.00 C ATOM 298 CG LEU A 20 -1.695 8.561 -2.010 1.00 0.00 C ATOM 299 CD1 LEU A 20 -0.783 9.664 -1.469 1.00 0.00 C ATOM 300 CD2 LEU A 20 -1.235 8.056 -3.379 1.00 0.00 C ATOM 0 H LEU A 20 -3.697 7.928 0.989 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.671 6.746 -1.748 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.395 7.735 -0.059 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.193 6.583 -1.364 1.00 0.00 H new ATOM 0 HG LEU A 20 -2.684 8.998 -2.145 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.717 10.472 -2.198 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.193 10.050 -0.536 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.212 9.257 -1.287 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.160 8.896 -4.070 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.260 7.578 -3.282 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.957 7.334 -3.762 1.00 0.00 H new ATOM 310 N CYS A 21 -3.559 4.492 -0.857 1.00 0.00 N ATOM 311 CA CYS A 21 -3.626 3.138 -0.334 1.00 0.00 C ATOM 312 C CYS A 21 -2.248 2.492 -0.496 1.00 0.00 C ATOM 313 O CYS A 21 -1.652 2.554 -1.571 1.00 0.00 O ATOM 314 CB CYS A 21 -4.723 2.321 -1.019 1.00 0.00 C ATOM 315 SG CYS A 21 -6.357 3.142 -1.093 1.00 0.00 S ATOM 0 H CYS A 21 -3.759 4.575 -1.854 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.891 3.166 0.723 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.403 2.088 -2.034 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.832 1.372 -0.493 1.00 0.00 H new ATOM 320 N TYR A 22 -1.783 1.888 0.587 1.00 0.00 N ATOM 321 CA TYR A 22 -0.487 1.231 0.578 1.00 0.00 C ATOM 322 C TYR A 22 -0.631 -0.272 0.829 1.00 0.00 C ATOM 323 O TYR A 22 -1.555 -0.703 1.518 1.00 0.00 O ATOM 324 CB TYR A 22 0.309 1.853 1.727 1.00 0.00 C ATOM 325 CG TYR A 22 -0.016 1.262 3.101 1.00 0.00 C ATOM 326 CD1 TYR A 22 0.554 0.067 3.490 1.00 0.00 C ATOM 327 CD2 TYR A 22 -0.878 1.924 3.951 1.00 0.00 C ATOM 328 CE1 TYR A 22 0.248 -0.490 4.782 1.00 0.00 C ATOM 329 CE2 TYR A 22 -1.184 1.368 5.243 1.00 0.00 C ATOM 330 CZ TYR A 22 -0.605 0.189 5.595 1.00 0.00 C ATOM 331 OH TYR A 22 -0.894 -0.337 6.816 1.00 0.00 O ATOM 0 H TYR A 22 -2.280 1.840 1.476 1.00 0.00 H new ATOM 0 HA TYR A 22 0.001 1.360 -0.388 1.00 0.00 H new ATOM 0 HB2 TYR A 22 1.373 1.724 1.530 1.00 0.00 H new ATOM 0 HB3 TYR A 22 0.117 2.926 1.750 1.00 0.00 H new ATOM 0 HD1 TYR A 22 1.230 -0.451 2.825 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.323 2.860 3.647 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.686 -1.425 5.098 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.858 1.876 5.917 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.515 0.255 7.289 1.00 0.00 H new ATOM 341 N LYS A 23 0.294 -1.027 0.256 1.00 0.00 N ATOM 342 CA LYS A 23 0.281 -2.472 0.409 1.00 0.00 C ATOM 343 C LYS A 23 1.707 -2.966 0.661 1.00 0.00 C ATOM 344 O LYS A 23 2.574 -2.840 -0.202 1.00 0.00 O ATOM 345 CB LYS A 23 -0.394 -3.131 -0.795 1.00 0.00 C ATOM 346 CG LYS A 23 0.107 -4.564 -0.988 1.00 0.00 C ATOM 347 CD LYS A 23 -0.497 -5.192 -2.246 1.00 0.00 C ATOM 348 CE LYS A 23 0.508 -5.183 -3.399 1.00 0.00 C ATOM 349 NZ LYS A 23 0.528 -6.498 -4.078 1.00 0.00 N ATOM 0 H LYS A 23 1.058 -0.665 -0.315 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.314 -2.759 1.276 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.475 -3.136 -0.653 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.193 -2.548 -1.694 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.194 -4.566 -1.063 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.154 -5.165 -0.116 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.804 -6.216 -2.034 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.394 -4.644 -2.536 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.245 -4.402 -4.113 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.503 -4.947 -3.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.215 -6.475 -4.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.801 -7.236 -3.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.418 -6.708 -4.456 1.00 0.00 H new ATOM 362 N MET A 24 1.906 -3.519 1.849 1.00 0.00 N ATOM 363 CA MET A 24 3.211 -4.033 2.226 1.00 0.00 C ATOM 364 C MET A 24 3.277 -5.551 2.043 1.00 0.00 C ATOM 365 O MET A 24 2.411 -6.276 2.532 1.00 0.00 O ATOM 366 CB MET A 24 3.496 -3.682 3.687 1.00 0.00 C ATOM 367 CG MET A 24 3.736 -2.180 3.853 1.00 0.00 C ATOM 368 SD MET A 24 4.737 -1.878 5.300 1.00 0.00 S ATOM 369 CE MET A 24 3.528 -1.098 6.357 1.00 0.00 C ATOM 0 H MET A 24 1.185 -3.622 2.563 1.00 0.00 H new ATOM 0 HA MET A 24 3.961 -3.575 1.580 1.00 0.00 H new ATOM 0 HB2 MET A 24 2.656 -3.991 4.309 1.00 0.00 H new ATOM 0 HB3 MET A 24 4.370 -4.234 4.034 1.00 0.00 H new ATOM 0 HG2 MET A 24 4.233 -1.783 2.968 1.00 0.00 H new ATOM 0 HG3 MET A 24 2.783 -1.659 3.945 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.881 -1.115 7.388 1.00 0.00 H new ATOM 0 HE2 MET A 24 3.380 -0.065 6.041 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.583 -1.637 6.288 1.00 0.00 H new ATOM 378 N PHE A 25 4.311 -5.986 1.339 1.00 0.00 N ATOM 379 CA PHE A 25 4.500 -7.405 1.086 1.00 0.00 C ATOM 380 C PHE A 25 5.984 -7.739 0.919 1.00 0.00 C ATOM 381 O PHE A 25 6.778 -6.880 0.538 1.00 0.00 O ATOM 382 CB PHE A 25 3.767 -7.728 -0.218 1.00 0.00 C ATOM 383 CG PHE A 25 4.516 -7.289 -1.478 1.00 0.00 C ATOM 384 CD1 PHE A 25 4.580 -5.971 -1.806 1.00 0.00 C ATOM 385 CD2 PHE A 25 5.117 -8.217 -2.270 1.00 0.00 C ATOM 386 CE1 PHE A 25 5.274 -5.563 -2.976 1.00 0.00 C ATOM 387 CE2 PHE A 25 5.812 -7.810 -3.439 1.00 0.00 C ATOM 388 CZ PHE A 25 5.876 -6.491 -3.768 1.00 0.00 C ATOM 0 H PHE A 25 5.027 -5.382 0.936 1.00 0.00 H new ATOM 0 HA PHE A 25 4.116 -7.987 1.924 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.592 -8.803 -0.268 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.789 -7.246 -0.202 1.00 0.00 H new ATOM 0 HD1 PHE A 25 4.103 -5.234 -1.177 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.066 -9.264 -2.010 1.00 0.00 H new ATOM 0 HE1 PHE A 25 5.324 -4.516 -3.237 1.00 0.00 H new ATOM 0 HE2 PHE A 25 6.290 -8.547 -4.067 1.00 0.00 H new ATOM 0 HZ PHE A 25 6.404 -6.181 -4.657 1.00 0.00 H new ATOM 398 N MET A 26 6.313 -8.988 1.213 1.00 0.00 N ATOM 399 CA MET A 26 7.687 -9.446 1.101 1.00 0.00 C ATOM 400 C MET A 26 8.017 -9.844 -0.339 1.00 0.00 C ATOM 401 O MET A 26 7.146 -10.310 -1.073 1.00 0.00 O ATOM 402 CB MET A 26 7.903 -10.646 2.025 1.00 0.00 C ATOM 403 CG MET A 26 7.983 -10.205 3.487 1.00 0.00 C ATOM 404 SD MET A 26 6.345 -10.133 4.193 1.00 0.00 S ATOM 405 CE MET A 26 6.439 -11.501 5.336 1.00 0.00 C ATOM 0 H MET A 26 5.651 -9.697 1.529 1.00 0.00 H new ATOM 0 HA MET A 26 8.347 -8.629 1.392 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.086 -11.357 1.900 1.00 0.00 H new ATOM 0 HB3 MET A 26 8.821 -11.163 1.747 1.00 0.00 H new ATOM 0 HG2 MET A 26 8.601 -10.902 4.052 1.00 0.00 H new ATOM 0 HG3 MET A 26 8.461 -9.228 3.555 1.00 0.00 H new ATOM 0 HE1 MET A 26 5.475 -11.632 5.827 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.697 -12.411 4.794 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.203 -11.296 6.086 1.00 0.00 H new ATOM 414 N VAL A 27 9.276 -9.646 -0.701 1.00 0.00 N ATOM 415 CA VAL A 27 9.730 -9.979 -2.041 1.00 0.00 C ATOM 416 C VAL A 27 9.507 -11.471 -2.294 1.00 0.00 C ATOM 417 O VAL A 27 9.566 -11.926 -3.436 1.00 0.00 O ATOM 418 CB VAL A 27 11.190 -9.554 -2.218 1.00 0.00 C ATOM 419 CG1 VAL A 27 12.117 -10.399 -1.342 1.00 0.00 C ATOM 420 CG2 VAL A 27 11.607 -9.628 -3.688 1.00 0.00 C ATOM 0 H VAL A 27 9.996 -9.259 -0.090 1.00 0.00 H new ATOM 0 HA VAL A 27 9.153 -9.433 -2.787 1.00 0.00 H new ATOM 0 HB VAL A 27 11.279 -8.516 -1.896 1.00 0.00 H new ATOM 0 HG11 VAL A 27 13.148 -10.077 -1.487 1.00 0.00 H new ATOM 0 HG12 VAL A 27 11.841 -10.274 -0.295 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.023 -11.449 -1.620 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.648 -9.321 -3.787 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.495 -10.651 -4.047 1.00 0.00 H new ATOM 0 HG23 VAL A 27 10.976 -8.965 -4.279 1.00 0.00 H new ATOM 428 N ALA A 28 9.254 -12.192 -1.212 1.00 0.00 N ATOM 429 CA ALA A 28 9.021 -13.623 -1.303 1.00 0.00 C ATOM 430 C ALA A 28 8.227 -13.926 -2.575 1.00 0.00 C ATOM 431 O ALA A 28 8.526 -14.886 -3.284 1.00 0.00 O ATOM 432 CB ALA A 28 8.305 -14.105 -0.039 1.00 0.00 C ATOM 0 H ALA A 28 9.205 -11.811 -0.267 1.00 0.00 H new ATOM 0 HA ALA A 28 9.966 -14.163 -1.368 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.130 -15.179 -0.107 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.924 -13.893 0.833 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.351 -13.587 0.058 1.00 0.00 H new ATOM 437 N ALA A 29 7.230 -13.090 -2.825 1.00 0.00 N ATOM 438 CA ALA A 29 6.390 -13.257 -3.999 1.00 0.00 C ATOM 439 C ALA A 29 5.856 -11.891 -4.437 1.00 0.00 C ATOM 440 O ALA A 29 5.585 -11.030 -3.601 1.00 0.00 O ATOM 441 CB ALA A 29 5.268 -14.249 -3.688 1.00 0.00 C ATOM 0 H ALA A 29 6.985 -12.295 -2.235 1.00 0.00 H new ATOM 0 HA ALA A 29 6.967 -13.667 -4.828 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.638 -14.374 -4.569 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.699 -15.211 -3.411 1.00 0.00 H new ATOM 0 HB3 ALA A 29 4.666 -13.870 -2.862 1.00 0.00 H new ATOM 446 N PRO A 30 5.717 -11.732 -5.780 1.00 0.00 N ATOM 447 CA PRO A 30 5.220 -10.486 -6.339 1.00 0.00 C ATOM 448 C PRO A 30 3.710 -10.357 -6.132 1.00 0.00 C ATOM 449 O PRO A 30 3.124 -9.320 -6.440 1.00 0.00 O ATOM 450 CB PRO A 30 5.618 -10.526 -7.805 1.00 0.00 C ATOM 451 CG PRO A 30 5.909 -11.985 -8.118 1.00 0.00 C ATOM 452 CD PRO A 30 6.028 -12.730 -6.799 1.00 0.00 C ATOM 0 HA PRO A 30 5.641 -9.608 -5.850 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.817 -10.143 -8.438 1.00 0.00 H new ATOM 0 HB3 PRO A 30 6.495 -9.905 -7.989 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.111 -12.411 -8.726 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.831 -12.076 -8.692 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.335 -13.570 -6.755 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.030 -13.136 -6.663 1.00 0.00 H new ATOM 460 N HIS A 31 3.122 -11.424 -5.612 1.00 0.00 N ATOM 461 CA HIS A 31 1.691 -11.443 -5.360 1.00 0.00 C ATOM 462 C HIS A 31 1.412 -12.150 -4.033 1.00 0.00 C ATOM 463 O HIS A 31 0.548 -13.022 -3.959 1.00 0.00 O ATOM 464 CB HIS A 31 0.941 -12.072 -6.536 1.00 0.00 C ATOM 465 CG HIS A 31 -0.416 -11.463 -6.796 1.00 0.00 C ATOM 466 ND1 HIS A 31 -1.597 -12.164 -6.627 1.00 0.00 N ATOM 467 CD2 HIS A 31 -0.766 -10.213 -7.214 1.00 0.00 C ATOM 468 CE1 HIS A 31 -2.607 -11.362 -6.933 1.00 0.00 C ATOM 469 NE2 HIS A 31 -2.090 -10.153 -7.296 1.00 0.00 N ATOM 0 H HIS A 31 3.611 -12.282 -5.358 1.00 0.00 H new ATOM 0 HA HIS A 31 1.320 -10.422 -5.272 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.550 -11.975 -7.435 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.819 -13.139 -6.347 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.082 -9.408 -7.440 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.655 -11.620 -6.901 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.631 -9.337 -7.583 1.00 0.00 H new ATOM 477 N VAL A 32 2.161 -11.747 -3.016 1.00 0.00 N ATOM 478 CA VAL A 32 2.005 -12.331 -1.695 1.00 0.00 C ATOM 479 C VAL A 32 2.109 -11.229 -0.639 1.00 0.00 C ATOM 480 O VAL A 32 3.169 -11.027 -0.049 1.00 0.00 O ATOM 481 CB VAL A 32 3.029 -13.450 -1.494 1.00 0.00 C ATOM 482 CG1 VAL A 32 3.217 -13.761 -0.007 1.00 0.00 C ATOM 483 CG2 VAL A 32 2.628 -14.706 -2.270 1.00 0.00 C ATOM 0 H VAL A 32 2.877 -11.023 -3.081 1.00 0.00 H new ATOM 0 HA VAL A 32 1.020 -12.787 -1.593 1.00 0.00 H new ATOM 0 HB VAL A 32 3.985 -13.104 -1.887 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.950 -14.560 0.108 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.569 -12.868 0.510 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.266 -14.077 0.422 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.373 -15.486 -2.110 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.656 -15.055 -1.921 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.569 -14.473 -3.333 1.00 0.00 H new ATOM 491 N PRO A 33 0.964 -10.526 -0.427 1.00 0.00 N ATOM 492 CA PRO A 33 0.916 -9.449 0.547 1.00 0.00 C ATOM 493 C PRO A 33 0.882 -10.002 1.974 1.00 0.00 C ATOM 494 O PRO A 33 0.437 -11.127 2.197 1.00 0.00 O ATOM 495 CB PRO A 33 -0.326 -8.650 0.190 1.00 0.00 C ATOM 496 CG PRO A 33 -1.179 -9.568 -0.672 1.00 0.00 C ATOM 497 CD PRO A 33 -0.311 -10.737 -1.107 1.00 0.00 C ATOM 0 HA PRO A 33 1.802 -8.815 0.517 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -0.865 -8.344 1.087 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -0.063 -7.740 -0.350 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.044 -9.923 -0.112 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -1.560 -9.031 -1.541 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.758 -11.689 -0.823 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -0.184 -10.755 -2.189 1.00 0.00 H new ATOM 505 N VAL A 34 1.358 -9.185 2.902 1.00 0.00 N ATOM 506 CA VAL A 34 1.387 -9.577 4.300 1.00 0.00 C ATOM 507 C VAL A 34 0.395 -8.719 5.088 1.00 0.00 C ATOM 508 O VAL A 34 -0.186 -9.179 6.070 1.00 0.00 O ATOM 509 CB VAL A 34 2.816 -9.486 4.840 1.00 0.00 C ATOM 510 CG1 VAL A 34 3.303 -8.035 4.860 1.00 0.00 C ATOM 511 CG2 VAL A 34 2.920 -10.119 6.229 1.00 0.00 C ATOM 0 H VAL A 34 1.727 -8.253 2.713 1.00 0.00 H new ATOM 0 HA VAL A 34 1.077 -10.616 4.411 1.00 0.00 H new ATOM 0 HB VAL A 34 3.464 -10.048 4.168 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.321 -7.998 5.248 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.286 -7.631 3.848 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.650 -7.441 5.499 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.946 -10.040 6.589 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.253 -9.599 6.917 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.635 -11.170 6.172 1.00 0.00 H new ATOM 519 N LYS A 35 0.231 -7.488 4.627 1.00 0.00 N ATOM 520 CA LYS A 35 -0.680 -6.561 5.276 1.00 0.00 C ATOM 521 C LYS A 35 -0.916 -5.359 4.360 1.00 0.00 C ATOM 522 O LYS A 35 -0.236 -5.202 3.347 1.00 0.00 O ATOM 523 CB LYS A 35 -0.162 -6.184 6.665 1.00 0.00 C ATOM 524 CG LYS A 35 1.111 -5.342 6.565 1.00 0.00 C ATOM 525 CD LYS A 35 1.732 -5.121 7.946 1.00 0.00 C ATOM 526 CE LYS A 35 1.391 -3.730 8.485 1.00 0.00 C ATOM 527 NZ LYS A 35 1.388 -3.735 9.965 1.00 0.00 N ATOM 0 H LYS A 35 0.714 -7.111 3.811 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.649 -7.032 5.440 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.929 -5.628 7.204 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.040 -7.088 7.240 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.830 -5.839 5.914 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.880 -4.380 6.108 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.370 -5.882 8.637 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.814 -5.236 7.885 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.117 -3.004 8.119 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.414 -3.419 8.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.155 -2.784 10.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.679 -4.414 10.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.328 -4.011 10.313 1.00 0.00 H new ATOM 540 N ARG A 36 -1.883 -4.512 4.721 1.00 0.00 N ATOM 541 CA ARG A 36 -2.203 -3.337 3.937 1.00 0.00 C ATOM 542 C ARG A 36 -2.955 -2.332 4.799 1.00 0.00 C ATOM 543 O ARG A 36 -3.329 -2.637 5.929 1.00 0.00 O ATOM 544 CB ARG A 36 -3.041 -3.746 2.729 1.00 0.00 C ATOM 545 CG ARG A 36 -2.273 -4.773 1.902 1.00 0.00 C ATOM 546 CD ARG A 36 -3.025 -5.044 0.602 1.00 0.00 C ATOM 547 NE ARG A 36 -4.125 -5.984 0.817 1.00 0.00 N ATOM 548 CZ ARG A 36 -4.764 -6.597 -0.189 1.00 0.00 C ATOM 549 NH1 ARG A 36 -4.401 -6.358 -1.457 1.00 0.00 N ATOM 550 NH2 ARG A 36 -5.766 -7.447 0.072 1.00 0.00 N ATOM 0 H ARG A 36 -2.455 -4.627 5.557 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.284 -2.868 3.584 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.992 -4.165 3.058 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.272 -2.872 2.120 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.270 -4.405 1.685 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.157 -5.698 2.467 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.415 -4.108 0.202 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.338 -5.447 -0.142 1.00 0.00 H new ATOM 0 HE ARG A 36 -4.418 -6.181 1.774 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.639 -5.710 -1.656 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -4.887 -6.824 -2.223 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -6.043 -7.628 1.037 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -6.252 -7.913 -0.694 1.00 0.00 H new ATOM 564 N GLY A 37 -3.156 -1.149 4.235 1.00 0.00 N ATOM 565 CA GLY A 37 -3.860 -0.094 4.942 1.00 0.00 C ATOM 566 C GLY A 37 -3.774 1.230 4.179 1.00 0.00 C ATOM 567 O GLY A 37 -3.268 1.273 3.059 1.00 0.00 O ATOM 0 H GLY A 37 -2.843 -0.899 3.297 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.905 -0.374 5.074 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.434 0.028 5.938 1.00 0.00 H new ATOM 571 N CYS A 38 -4.277 2.277 4.816 1.00 0.00 N ATOM 572 CA CYS A 38 -4.263 3.598 4.211 1.00 0.00 C ATOM 573 C CYS A 38 -3.104 4.392 4.818 1.00 0.00 C ATOM 574 O CYS A 38 -2.656 4.096 5.924 1.00 0.00 O ATOM 575 CB CYS A 38 -5.602 4.316 4.390 1.00 0.00 C ATOM 576 SG CYS A 38 -6.992 3.595 3.444 1.00 0.00 S ATOM 0 H CYS A 38 -4.697 2.237 5.745 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.115 3.507 3.135 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.861 4.313 5.449 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.482 5.358 4.094 1.00 0.00 H new ATOM 581 N ILE A 39 -2.653 5.386 4.067 1.00 0.00 N ATOM 582 CA ILE A 39 -1.555 6.225 4.517 1.00 0.00 C ATOM 583 C ILE A 39 -1.534 7.515 3.694 1.00 0.00 C ATOM 584 O ILE A 39 -2.390 7.721 2.835 1.00 0.00 O ATOM 585 CB ILE A 39 -0.237 5.449 4.477 1.00 0.00 C ATOM 586 CG1 ILE A 39 0.683 5.871 5.625 1.00 0.00 C ATOM 587 CG2 ILE A 39 0.444 5.594 3.114 1.00 0.00 C ATOM 588 CD1 ILE A 39 1.193 4.651 6.395 1.00 0.00 C ATOM 0 H ILE A 39 -3.028 5.629 3.150 1.00 0.00 H new ATOM 0 HA ILE A 39 -1.698 6.513 5.559 1.00 0.00 H new ATOM 0 HB ILE A 39 -0.460 4.391 4.615 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.528 6.436 5.230 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.145 6.534 6.302 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.378 5.033 3.113 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.213 5.206 2.336 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.653 6.646 2.922 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.844 4.978 7.205 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.347 4.102 6.809 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.751 4.002 5.720 1.00 0.00 H new ATOM 598 N ASP A 40 -0.553 8.379 3.962 1.00 0.00 N ATOM 599 CA ASP A 40 -0.427 9.636 3.253 1.00 0.00 C ATOM 600 C ASP A 40 0.798 9.597 2.350 1.00 0.00 C ATOM 601 O ASP A 40 0.717 9.949 1.176 1.00 0.00 O ATOM 602 CB ASP A 40 -0.321 10.779 4.259 1.00 0.00 C ATOM 603 CG ASP A 40 1.063 10.821 4.891 1.00 0.00 C ATOM 604 OD1 ASP A 40 1.826 11.740 4.525 1.00 0.00 O ATOM 605 OD2 ASP A 40 1.332 9.932 5.728 1.00 0.00 O ATOM 0 H ASP A 40 0.165 8.222 4.670 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.308 9.798 2.632 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.527 11.727 3.761 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -1.076 10.656 5.036 1.00 0.00 H new ATOM 611 N VAL A 41 1.909 9.166 2.931 1.00 0.00 N ATOM 612 CA VAL A 41 3.155 9.077 2.188 1.00 0.00 C ATOM 613 C VAL A 41 3.630 7.623 2.170 1.00 0.00 C ATOM 614 O VAL A 41 3.418 6.885 3.132 1.00 0.00 O ATOM 615 CB VAL A 41 4.188 10.036 2.782 1.00 0.00 C ATOM 616 CG1 VAL A 41 4.627 9.576 4.174 1.00 0.00 C ATOM 617 CG2 VAL A 41 5.393 10.190 1.851 1.00 0.00 C ATOM 0 H VAL A 41 1.972 8.875 3.907 1.00 0.00 H new ATOM 0 HA VAL A 41 3.005 9.383 1.153 1.00 0.00 H new ATOM 0 HB VAL A 41 3.717 11.013 2.885 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.362 10.275 4.573 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.761 9.542 4.836 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.071 8.583 4.106 1.00 0.00 H new ATOM 0 HG21 VAL A 41 6.112 10.877 2.297 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.864 9.218 1.702 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.062 10.584 0.890 1.00 0.00 H new ATOM 625 N CYS A 42 4.263 7.254 1.067 1.00 0.00 N ATOM 626 CA CYS A 42 4.770 5.901 0.911 1.00 0.00 C ATOM 627 C CYS A 42 6.226 5.876 1.383 1.00 0.00 C ATOM 628 O CYS A 42 6.994 6.790 1.086 1.00 0.00 O ATOM 629 CB CYS A 42 4.629 5.406 -0.530 1.00 0.00 C ATOM 630 SG CYS A 42 3.991 3.699 -0.696 1.00 0.00 S ATOM 0 H CYS A 42 4.437 7.869 0.272 1.00 0.00 H new ATOM 0 HA CYS A 42 4.179 5.217 1.520 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.964 6.081 -1.068 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.603 5.464 -1.016 1.00 0.00 H new ATOM 635 N PRO A 43 6.569 4.793 2.129 1.00 0.00 N ATOM 636 CA PRO A 43 7.919 4.636 2.645 1.00 0.00 C ATOM 637 C PRO A 43 8.885 4.221 1.534 1.00 0.00 C ATOM 638 O PRO A 43 8.463 3.917 0.420 1.00 0.00 O ATOM 639 CB PRO A 43 7.800 3.598 3.748 1.00 0.00 C ATOM 640 CG PRO A 43 6.487 2.873 3.500 1.00 0.00 C ATOM 641 CD PRO A 43 5.686 3.691 2.500 1.00 0.00 C ATOM 0 HA PRO A 43 8.332 5.566 3.035 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.640 2.904 3.723 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.806 4.070 4.730 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.671 1.871 3.113 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.932 2.758 4.431 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.411 3.094 1.630 1.00 0.00 H new ATOM 0 HD3 PRO A 43 4.759 4.058 2.941 1.00 0.00 H new ATOM 649 N LYS A 44 10.165 4.223 1.876 1.00 0.00 N ATOM 650 CA LYS A 44 11.196 3.850 0.922 1.00 0.00 C ATOM 651 C LYS A 44 11.115 2.346 0.652 1.00 0.00 C ATOM 652 O LYS A 44 10.879 1.559 1.567 1.00 0.00 O ATOM 653 CB LYS A 44 12.570 4.314 1.408 1.00 0.00 C ATOM 654 CG LYS A 44 13.680 3.794 0.493 1.00 0.00 C ATOM 655 CD LYS A 44 14.830 4.800 0.399 1.00 0.00 C ATOM 656 CE LYS A 44 16.150 4.166 0.840 1.00 0.00 C ATOM 657 NZ LYS A 44 16.880 3.623 -0.327 1.00 0.00 N ATOM 0 H LYS A 44 10.512 4.477 2.801 1.00 0.00 H new ATOM 0 HA LYS A 44 11.034 4.355 -0.030 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.600 5.403 1.439 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.738 3.961 2.426 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.054 2.843 0.873 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.277 3.603 -0.502 1.00 0.00 H new ATOM 0 HD2 LYS A 44 14.920 5.160 -0.626 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.612 5.666 1.023 1.00 0.00 H new ATOM 0 HE2 LYS A 44 16.765 4.909 1.348 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.955 3.369 1.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 17.774 3.196 -0.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 16.298 2.899 -0.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 17.082 4.391 -0.998 1.00 0.00 H new ATOM 670 N SER A 45 11.315 1.992 -0.609 1.00 0.00 N ATOM 671 CA SER A 45 11.268 0.597 -1.011 1.00 0.00 C ATOM 672 C SER A 45 12.666 -0.020 -0.925 1.00 0.00 C ATOM 673 O SER A 45 13.639 0.572 -1.388 1.00 0.00 O ATOM 674 CB SER A 45 10.710 0.450 -2.428 1.00 0.00 C ATOM 675 OG SER A 45 9.315 0.159 -2.425 1.00 0.00 O ATOM 0 H SER A 45 11.510 2.648 -1.366 1.00 0.00 H new ATOM 0 HA SER A 45 10.601 0.068 -0.330 1.00 0.00 H new ATOM 0 HB2 SER A 45 10.887 1.370 -2.985 1.00 0.00 H new ATOM 0 HB3 SER A 45 11.245 -0.345 -2.948 1.00 0.00 H new ATOM 0 HG SER A 45 8.964 0.232 -3.337 1.00 0.00 H new ATOM 681 N SER A 46 12.720 -1.202 -0.329 1.00 0.00 N ATOM 682 CA SER A 46 13.982 -1.906 -0.176 1.00 0.00 C ATOM 683 C SER A 46 13.964 -3.198 -0.996 1.00 0.00 C ATOM 684 O SER A 46 12.984 -3.489 -1.680 1.00 0.00 O ATOM 685 CB SER A 46 14.266 -2.215 1.295 1.00 0.00 C ATOM 686 OG SER A 46 13.520 -3.337 1.758 1.00 0.00 O ATOM 0 H SER A 46 11.910 -1.690 0.054 1.00 0.00 H new ATOM 0 HA SER A 46 14.780 -1.261 -0.544 1.00 0.00 H new ATOM 0 HB2 SER A 46 15.331 -2.408 1.426 1.00 0.00 H new ATOM 0 HB3 SER A 46 14.024 -1.343 1.902 1.00 0.00 H new ATOM 0 HG SER A 46 12.672 -3.390 1.270 1.00 0.00 H new ATOM 692 N LEU A 47 15.059 -3.937 -0.901 1.00 0.00 N ATOM 693 CA LEU A 47 15.181 -5.191 -1.625 1.00 0.00 C ATOM 694 C LEU A 47 14.393 -6.278 -0.891 1.00 0.00 C ATOM 695 O LEU A 47 13.558 -6.955 -1.489 1.00 0.00 O ATOM 696 CB LEU A 47 16.653 -5.542 -1.845 1.00 0.00 C ATOM 697 CG LEU A 47 17.358 -4.795 -2.980 1.00 0.00 C ATOM 698 CD1 LEU A 47 18.867 -5.048 -2.948 1.00 0.00 C ATOM 699 CD2 LEU A 47 16.746 -5.153 -4.335 1.00 0.00 C ATOM 0 H LEU A 47 15.870 -3.692 -0.333 1.00 0.00 H new ATOM 0 HA LEU A 47 14.747 -5.099 -2.621 1.00 0.00 H new ATOM 0 HB2 LEU A 47 17.194 -5.350 -0.919 1.00 0.00 H new ATOM 0 HB3 LEU A 47 16.726 -6.612 -2.040 1.00 0.00 H new ATOM 0 HG LEU A 47 17.207 -3.726 -2.831 1.00 0.00 H new ATOM 0 HD11 LEU A 47 19.344 -4.506 -3.765 1.00 0.00 H new ATOM 0 HD12 LEU A 47 19.274 -4.703 -1.997 1.00 0.00 H new ATOM 0 HD13 LEU A 47 19.059 -6.115 -3.059 1.00 0.00 H new ATOM 0 HD21 LEU A 47 17.265 -4.609 -5.124 1.00 0.00 H new ATOM 0 HD22 LEU A 47 16.846 -6.225 -4.507 1.00 0.00 H new ATOM 0 HD23 LEU A 47 15.690 -4.881 -4.341 1.00 0.00 H new ATOM 709 N LEU A 48 14.686 -6.410 0.394 1.00 0.00 N ATOM 710 CA LEU A 48 14.015 -7.403 1.216 1.00 0.00 C ATOM 711 C LEU A 48 12.501 -7.226 1.089 1.00 0.00 C ATOM 712 O LEU A 48 11.805 -8.122 0.615 1.00 0.00 O ATOM 713 CB LEU A 48 14.523 -7.337 2.658 1.00 0.00 C ATOM 714 CG LEU A 48 14.600 -8.670 3.404 1.00 0.00 C ATOM 715 CD1 LEU A 48 16.039 -8.983 3.821 1.00 0.00 C ATOM 716 CD2 LEU A 48 13.641 -8.688 4.596 1.00 0.00 C ATOM 0 H LEU A 48 15.379 -5.846 0.886 1.00 0.00 H new ATOM 0 HA LEU A 48 14.249 -8.408 0.865 1.00 0.00 H new ATOM 0 HB2 LEU A 48 15.517 -6.889 2.652 1.00 0.00 H new ATOM 0 HB3 LEU A 48 13.874 -6.666 3.220 1.00 0.00 H new ATOM 0 HG LEU A 48 14.283 -9.460 2.724 1.00 0.00 H new ATOM 0 HD11 LEU A 48 16.066 -9.936 4.349 1.00 0.00 H new ATOM 0 HD12 LEU A 48 16.670 -9.042 2.934 1.00 0.00 H new ATOM 0 HD13 LEU A 48 16.408 -8.194 4.477 1.00 0.00 H new ATOM 0 HD21 LEU A 48 13.716 -9.647 5.109 1.00 0.00 H new ATOM 0 HD22 LEU A 48 13.903 -7.886 5.286 1.00 0.00 H new ATOM 0 HD23 LEU A 48 12.620 -8.544 4.244 1.00 0.00 H new ATOM 726 N VAL A 49 12.035 -6.063 1.521 1.00 0.00 N ATOM 727 CA VAL A 49 10.616 -5.756 1.461 1.00 0.00 C ATOM 728 C VAL A 49 10.389 -4.601 0.484 1.00 0.00 C ATOM 729 O VAL A 49 11.279 -3.779 0.272 1.00 0.00 O ATOM 730 CB VAL A 49 10.084 -5.465 2.866 1.00 0.00 C ATOM 731 CG1 VAL A 49 10.238 -6.686 3.774 1.00 0.00 C ATOM 732 CG2 VAL A 49 10.774 -4.241 3.470 1.00 0.00 C ATOM 0 H VAL A 49 12.615 -5.322 1.914 1.00 0.00 H new ATOM 0 HA VAL A 49 10.055 -6.612 1.087 1.00 0.00 H new ATOM 0 HB VAL A 49 9.020 -5.242 2.783 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.852 -6.452 4.766 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.680 -7.523 3.356 1.00 0.00 H new ATOM 0 HG13 VAL A 49 11.292 -6.954 3.848 1.00 0.00 H new ATOM 0 HG21 VAL A 49 10.378 -4.056 4.468 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.847 -4.422 3.533 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.590 -3.371 2.839 1.00 0.00 H new ATOM 740 N LYS A 50 9.192 -4.576 -0.085 1.00 0.00 N ATOM 741 CA LYS A 50 8.837 -3.535 -1.034 1.00 0.00 C ATOM 742 C LYS A 50 7.408 -3.063 -0.756 1.00 0.00 C ATOM 743 O LYS A 50 6.600 -3.810 -0.207 1.00 0.00 O ATOM 744 CB LYS A 50 9.056 -4.020 -2.468 1.00 0.00 C ATOM 745 CG LYS A 50 9.812 -2.975 -3.291 1.00 0.00 C ATOM 746 CD LYS A 50 9.753 -3.304 -4.784 1.00 0.00 C ATOM 747 CE LYS A 50 11.157 -3.361 -5.390 1.00 0.00 C ATOM 748 NZ LYS A 50 11.585 -2.015 -5.832 1.00 0.00 N ATOM 0 H LYS A 50 8.456 -5.260 0.093 1.00 0.00 H new ATOM 0 HA LYS A 50 9.489 -2.670 -0.912 1.00 0.00 H new ATOM 0 HB2 LYS A 50 9.616 -4.955 -2.458 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.094 -4.230 -2.936 1.00 0.00 H new ATOM 0 HG2 LYS A 50 9.383 -1.989 -3.115 1.00 0.00 H new ATOM 0 HG3 LYS A 50 10.851 -2.933 -2.965 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.251 -4.261 -4.929 1.00 0.00 H new ATOM 0 HD3 LYS A 50 9.160 -2.551 -5.303 1.00 0.00 H new ATOM 0 HE2 LYS A 50 11.861 -3.750 -4.655 1.00 0.00 H new ATOM 0 HE3 LYS A 50 11.167 -4.048 -6.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 12.540 -2.071 -6.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 10.922 -1.658 -6.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 11.595 -1.369 -5.017 1.00 0.00 H new ATOM 761 N TYR A 51 7.140 -1.826 -1.148 1.00 0.00 N ATOM 762 CA TYR A 51 5.823 -1.246 -0.949 1.00 0.00 C ATOM 763 C TYR A 51 5.301 -0.613 -2.240 1.00 0.00 C ATOM 764 O TYR A 51 6.073 -0.057 -3.019 1.00 0.00 O ATOM 765 CB TYR A 51 6.000 -0.153 0.107 1.00 0.00 C ATOM 766 CG TYR A 51 6.828 -0.585 1.319 1.00 0.00 C ATOM 767 CD1 TYR A 51 6.607 -1.817 1.901 1.00 0.00 C ATOM 768 CD2 TYR A 51 7.795 0.256 1.829 1.00 0.00 C ATOM 769 CE1 TYR A 51 7.386 -2.224 3.042 1.00 0.00 C ATOM 770 CE2 TYR A 51 8.574 -0.151 2.970 1.00 0.00 C ATOM 771 CZ TYR A 51 8.331 -1.371 3.519 1.00 0.00 C ATOM 772 OH TYR A 51 9.067 -1.755 4.597 1.00 0.00 O ATOM 0 H TYR A 51 7.813 -1.209 -1.603 1.00 0.00 H new ATOM 0 HA TYR A 51 5.109 -2.011 -0.644 1.00 0.00 H new ATOM 0 HB2 TYR A 51 6.477 0.711 -0.356 1.00 0.00 H new ATOM 0 HB3 TYR A 51 5.017 0.170 0.449 1.00 0.00 H new ATOM 0 HD1 TYR A 51 5.850 -2.475 1.501 1.00 0.00 H new ATOM 0 HD2 TYR A 51 7.968 1.220 1.373 1.00 0.00 H new ATOM 0 HE1 TYR A 51 7.223 -3.185 3.508 1.00 0.00 H new ATOM 0 HE2 TYR A 51 9.334 0.498 3.380 1.00 0.00 H new ATOM 0 HH TYR A 51 9.704 -1.047 4.827 1.00 0.00 H new ATOM 782 N VAL A 52 3.994 -0.719 -2.426 1.00 0.00 N ATOM 783 CA VAL A 52 3.359 -0.163 -3.610 1.00 0.00 C ATOM 784 C VAL A 52 2.199 0.739 -3.185 1.00 0.00 C ATOM 785 O VAL A 52 1.304 0.306 -2.460 1.00 0.00 O ATOM 786 CB VAL A 52 2.928 -1.290 -4.550 1.00 0.00 C ATOM 787 CG1 VAL A 52 2.066 -0.750 -5.694 1.00 0.00 C ATOM 788 CG2 VAL A 52 4.142 -2.050 -5.089 1.00 0.00 C ATOM 0 H VAL A 52 3.357 -1.181 -1.777 1.00 0.00 H new ATOM 0 HA VAL A 52 4.063 0.455 -4.167 1.00 0.00 H new ATOM 0 HB VAL A 52 2.322 -1.991 -3.976 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.773 -1.571 -6.348 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.174 -0.276 -5.285 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.637 -0.018 -6.265 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.807 -2.846 -5.755 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.786 -1.364 -5.639 1.00 0.00 H new ATOM 0 HG23 VAL A 52 4.699 -2.483 -4.258 1.00 0.00 H new ATOM 796 N CYS A 53 2.250 1.977 -3.655 1.00 0.00 N ATOM 797 CA CYS A 53 1.214 2.943 -3.333 1.00 0.00 C ATOM 798 C CYS A 53 0.447 3.270 -4.616 1.00 0.00 C ATOM 799 O CYS A 53 0.987 3.149 -5.714 1.00 0.00 O ATOM 800 CB CYS A 53 1.795 4.199 -2.680 1.00 0.00 C ATOM 801 SG CYS A 53 1.939 4.119 -0.857 1.00 0.00 S ATOM 0 H CYS A 53 2.993 2.333 -4.256 1.00 0.00 H new ATOM 0 HA CYS A 53 0.530 2.516 -2.600 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.783 4.386 -3.101 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.169 5.051 -2.944 1.00 0.00 H new ATOM 806 N CYS A 54 -0.800 3.679 -4.434 1.00 0.00 N ATOM 807 CA CYS A 54 -1.647 4.024 -5.563 1.00 0.00 C ATOM 808 C CYS A 54 -2.875 4.767 -5.033 1.00 0.00 C ATOM 809 O CYS A 54 -3.330 4.506 -3.920 1.00 0.00 O ATOM 810 CB CYS A 54 -2.035 2.789 -6.378 1.00 0.00 C ATOM 811 SG CYS A 54 -2.007 1.214 -5.446 1.00 0.00 S ATOM 0 H CYS A 54 -1.244 3.779 -3.521 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.099 4.672 -6.247 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -3.036 2.938 -6.782 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.357 2.704 -7.228 1.00 0.00 H new ATOM 816 N ASN A 55 -3.377 5.676 -5.855 1.00 0.00 N ATOM 817 CA ASN A 55 -4.544 6.459 -5.483 1.00 0.00 C ATOM 818 C ASN A 55 -5.720 6.071 -6.381 1.00 0.00 C ATOM 819 O ASN A 55 -6.189 6.880 -7.179 1.00 0.00 O ATOM 820 CB ASN A 55 -4.284 7.955 -5.664 1.00 0.00 C ATOM 821 CG ASN A 55 -3.812 8.262 -7.087 1.00 0.00 C ATOM 822 OD1 ASN A 55 -3.668 7.385 -7.923 1.00 0.00 O ATOM 823 ND2 ASN A 55 -3.581 9.551 -7.314 1.00 0.00 N ATOM 0 H ASN A 55 -2.997 5.888 -6.778 1.00 0.00 H new ATOM 0 HA ASN A 55 -4.766 6.256 -4.435 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -5.195 8.514 -5.451 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -3.532 8.286 -4.948 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -3.263 9.858 -8.233 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -3.722 10.233 -6.569 1.00 0.00 H new ATOM 830 N THR A 56 -6.163 4.832 -6.219 1.00 0.00 N ATOM 831 CA THR A 56 -7.276 4.327 -7.006 1.00 0.00 C ATOM 832 C THR A 56 -8.132 3.375 -6.168 1.00 0.00 C ATOM 833 O THR A 56 -7.646 2.780 -5.207 1.00 0.00 O ATOM 834 CB THR A 56 -6.706 3.680 -8.269 1.00 0.00 C ATOM 835 OG1 THR A 56 -5.919 2.597 -7.781 1.00 0.00 O ATOM 836 CG2 THR A 56 -5.697 4.580 -8.985 1.00 0.00 C ATOM 0 H THR A 56 -5.772 4.164 -5.555 1.00 0.00 H new ATOM 0 HA THR A 56 -7.944 5.133 -7.310 1.00 0.00 H new ATOM 0 HB THR A 56 -7.522 3.436 -8.950 1.00 0.00 H new ATOM 0 HG1 THR A 56 -5.513 2.121 -8.536 1.00 0.00 H new ATOM 0 HG21 THR A 56 -5.324 4.072 -9.874 1.00 0.00 H new ATOM 0 HG22 THR A 56 -6.183 5.512 -9.276 1.00 0.00 H new ATOM 0 HG23 THR A 56 -4.865 4.798 -8.316 1.00 0.00 H new ATOM 843 N ASP A 57 -9.406 3.235 -6.537 1.00 0.00 N ATOM 844 CA ASP A 57 -10.318 2.363 -5.824 1.00 0.00 C ATOM 845 C ASP A 57 -9.885 0.915 -5.994 1.00 0.00 C ATOM 846 O ASP A 57 -9.756 0.431 -7.117 1.00 0.00 O ATOM 847 CB ASP A 57 -11.735 2.570 -6.352 1.00 0.00 C ATOM 848 CG ASP A 57 -12.509 3.537 -5.468 1.00 0.00 C ATOM 849 OD1 ASP A 57 -12.049 3.756 -4.327 1.00 0.00 O ATOM 850 OD2 ASP A 57 -13.547 4.041 -5.951 1.00 0.00 O ATOM 0 H ASP A 57 -9.824 3.720 -7.331 1.00 0.00 H new ATOM 0 HA ASP A 57 -10.302 2.603 -4.761 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -11.695 2.955 -7.371 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -12.255 1.613 -6.393 1.00 0.00 H new ATOM 856 N LYS A 58 -9.669 0.257 -4.864 1.00 0.00 N ATOM 857 CA LYS A 58 -9.250 -1.134 -4.876 1.00 0.00 C ATOM 858 C LYS A 58 -7.914 -1.253 -5.613 1.00 0.00 C ATOM 859 O LYS A 58 -7.788 -2.036 -6.554 1.00 0.00 O ATOM 860 CB LYS A 58 -10.353 -2.021 -5.457 1.00 0.00 C ATOM 861 CG LYS A 58 -10.088 -3.497 -5.152 1.00 0.00 C ATOM 862 CD LYS A 58 -11.097 -4.037 -4.137 1.00 0.00 C ATOM 863 CE LYS A 58 -12.078 -5.005 -4.802 1.00 0.00 C ATOM 864 NZ LYS A 58 -11.457 -6.338 -4.970 1.00 0.00 N ATOM 0 H LYS A 58 -9.776 0.662 -3.934 1.00 0.00 H new ATOM 0 HA LYS A 58 -9.087 -1.492 -3.859 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -11.317 -1.728 -5.042 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -10.413 -1.874 -6.535 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -10.146 -4.078 -6.072 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -9.077 -3.616 -4.763 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -10.570 -4.545 -3.330 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -11.645 -3.209 -3.688 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -12.980 -5.091 -4.196 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -12.382 -4.614 -5.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -12.136 -6.983 -5.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -10.609 -6.253 -5.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -11.189 -6.716 -4.039 1.00 0.00 H new ATOM 877 N CYS A 59 -6.951 -0.466 -5.157 1.00 0.00 N ATOM 878 CA CYS A 59 -5.630 -0.473 -5.761 1.00 0.00 C ATOM 879 C CYS A 59 -4.743 -1.432 -4.965 1.00 0.00 C ATOM 880 O CYS A 59 -4.064 -2.281 -5.542 1.00 0.00 O ATOM 881 CB CYS A 59 -5.031 0.933 -5.830 1.00 0.00 C ATOM 882 SG CYS A 59 -3.828 1.321 -4.507 1.00 0.00 S ATOM 0 H CYS A 59 -7.059 0.181 -4.376 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.702 -0.817 -6.793 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -4.540 1.057 -6.795 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -5.842 1.660 -5.789 1.00 0.00 H new ATOM 887 N ASN A 60 -4.777 -1.266 -3.651 1.00 0.00 N ATOM 888 CA ASN A 60 -3.984 -2.106 -2.769 1.00 0.00 C ATOM 889 C ASN A 60 -4.785 -3.359 -2.410 1.00 0.00 C ATOM 890 O ASN A 60 -5.942 -3.495 -2.806 1.00 0.00 O ATOM 891 CB ASN A 60 -3.644 -1.373 -1.470 1.00 0.00 C ATOM 892 CG ASN A 60 -4.838 -1.368 -0.514 1.00 0.00 C ATOM 893 OD1 ASN A 60 -5.984 -1.501 -0.911 1.00 0.00 O ATOM 894 ND2 ASN A 60 -4.508 -1.208 0.764 1.00 0.00 N ATOM 0 H ASN A 60 -5.341 -0.562 -3.175 1.00 0.00 H new ATOM 0 HA ASN A 60 -3.062 -2.365 -3.288 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -2.791 -1.853 -0.990 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -3.348 -0.348 -1.693 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -5.234 -1.191 1.480 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -3.529 -1.102 1.028 1.00 0.00 H new