USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 468 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 6 LYS NZ :NH3+ 175:sc= 1.24 (180deg=1.22) USER MOD Single : A 9 LYS NZ :NH3+ 166:sc= -0.0179 (180deg=-0.199) USER MOD Single : A 11 LYS NZ :NH3+ -159:sc= 1.23 (180deg=1.11) USER MOD Single : A 12 THR OG1 : rot -79:sc= 1.29 USER MOD Single : A 16 LYS NZ :NH3+ 173:sc= -0.952 (180deg=-1.05) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 168:sc= 2.02 (180deg=1.93) USER MOD Single : A 42 LYS NZ :NH3+ 168:sc= 1.27 (180deg=1.1) USER MOD Single : A 46 THR OG1 : rot -63:sc= -0.206 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= 0.852 K(o=0.85,f=-4.1!) USER MOD Single : A 53 LYS NZ :NH3+ 136:sc= 1.19 (180deg=-0.141) USER MOD Single : A 58 TYR OH : rot 37:sc= -1.02 USER MOD ----------------------------------------------------------------- ATOM 71 N LYS A 6 -3.218 3.759 4.706 1.00 0.00 N ATOM 72 CA LYS A 6 -2.640 4.124 5.973 1.00 0.00 C ATOM 73 C LYS A 6 -1.182 4.505 5.747 1.00 0.00 C ATOM 74 O LYS A 6 -0.548 3.977 4.828 1.00 0.00 O ATOM 75 CB LYS A 6 -2.771 2.996 7.056 1.00 0.00 C ATOM 76 CG LYS A 6 -1.881 1.743 6.889 1.00 0.00 C ATOM 77 CD LYS A 6 -2.613 0.490 6.364 1.00 0.00 C ATOM 78 CE LYS A 6 -3.037 0.595 4.910 1.00 0.00 C ATOM 79 NZ LYS A 6 -3.654 -0.655 4.416 1.00 0.00 N ATOM 0 HA LYS A 6 -3.195 4.974 6.371 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.554 3.436 8.029 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -3.811 2.670 7.079 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.066 1.983 6.206 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.430 1.505 7.852 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.962 -0.376 6.482 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.495 0.311 6.979 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.745 1.416 4.798 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.169 0.837 4.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.004 -0.510 3.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -2.945 -1.416 4.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.447 -0.919 5.035 1.00 0.00 H new ATOM 93 N PRO A 7 -0.649 5.460 6.506 1.00 0.00 N ATOM 94 CA PRO A 7 0.734 5.872 6.357 1.00 0.00 C ATOM 95 C PRO A 7 1.711 4.866 6.950 1.00 0.00 C ATOM 96 O PRO A 7 1.334 4.017 7.784 1.00 0.00 O ATOM 97 CB PRO A 7 0.817 7.207 7.092 1.00 0.00 C ATOM 98 CG PRO A 7 -0.336 7.227 8.037 1.00 0.00 C ATOM 99 CD PRO A 7 -1.351 6.226 7.553 1.00 0.00 C ATOM 0 HA PRO A 7 1.012 5.948 5.306 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.762 7.300 7.627 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.763 8.042 6.393 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -0.006 6.978 9.046 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.775 8.224 8.082 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.685 5.577 8.363 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.237 6.721 7.155 1.00 0.00 H new ATOM 107 N VAL A 8 2.938 4.936 6.508 1.00 0.00 N ATOM 108 CA VAL A 8 3.966 4.072 6.997 1.00 0.00 C ATOM 109 C VAL A 8 5.269 4.855 7.098 1.00 0.00 C ATOM 110 O VAL A 8 5.500 5.805 6.334 1.00 0.00 O ATOM 111 CB VAL A 8 4.154 2.805 6.084 1.00 0.00 C ATOM 112 CG1 VAL A 8 4.676 3.158 4.706 1.00 0.00 C ATOM 113 CG2 VAL A 8 5.023 1.743 6.753 1.00 0.00 C ATOM 0 H VAL A 8 3.249 5.598 5.796 1.00 0.00 H new ATOM 0 HA VAL A 8 3.672 3.712 7.983 1.00 0.00 H new ATOM 0 HB VAL A 8 3.161 2.376 5.947 1.00 0.00 H new ATOM 0 HG11 VAL A 8 4.788 2.249 4.115 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.973 3.828 4.211 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.643 3.652 4.799 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.127 0.886 6.088 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.008 2.159 6.965 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.556 1.425 7.685 1.00 0.00 H new ATOM 123 N LYS A 9 6.066 4.510 8.071 1.00 0.00 N ATOM 124 CA LYS A 9 7.380 5.073 8.231 1.00 0.00 C ATOM 125 C LYS A 9 8.238 4.553 7.081 1.00 0.00 C ATOM 126 O LYS A 9 8.537 3.356 7.014 1.00 0.00 O ATOM 127 CB LYS A 9 7.957 4.599 9.561 1.00 0.00 C ATOM 128 CG LYS A 9 9.267 5.237 9.958 1.00 0.00 C ATOM 129 CD LYS A 9 9.816 4.564 11.198 1.00 0.00 C ATOM 130 CE LYS A 9 11.027 5.286 11.750 1.00 0.00 C ATOM 131 NZ LYS A 9 10.692 6.631 12.258 1.00 0.00 N ATOM 0 H LYS A 9 5.820 3.823 8.783 1.00 0.00 H new ATOM 0 HA LYS A 9 7.352 6.163 8.223 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.225 4.792 10.345 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.097 3.519 9.514 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.984 5.153 9.141 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.121 6.301 10.146 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.039 4.524 11.962 1.00 0.00 H new ATOM 0 HD3 LYS A 9 10.085 3.534 10.962 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.465 4.695 12.554 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.783 5.372 10.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.480 6.991 12.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.526 7.273 11.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.834 6.577 12.843 1.00 0.00 H new ATOM 145 N VAL A 10 8.586 5.403 6.168 1.00 0.00 N ATOM 146 CA VAL A 10 9.320 4.969 5.031 1.00 0.00 C ATOM 147 C VAL A 10 10.609 5.761 4.853 1.00 0.00 C ATOM 148 O VAL A 10 10.664 6.973 5.085 1.00 0.00 O ATOM 149 CB VAL A 10 8.434 4.955 3.750 1.00 0.00 C ATOM 150 CG1 VAL A 10 7.888 6.324 3.414 1.00 0.00 C ATOM 151 CG2 VAL A 10 9.152 4.354 2.568 1.00 0.00 C ATOM 0 H VAL A 10 8.372 6.400 6.191 1.00 0.00 H new ATOM 0 HA VAL A 10 9.622 3.937 5.207 1.00 0.00 H new ATOM 0 HB VAL A 10 7.583 4.313 3.979 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.277 6.261 2.513 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.278 6.686 4.242 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.715 7.014 3.244 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.495 4.366 1.699 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.049 4.935 2.353 1.00 0.00 H new ATOM 0 HG23 VAL A 10 9.432 3.326 2.797 1.00 0.00 H new ATOM 161 N LYS A 11 11.643 5.053 4.499 1.00 0.00 N ATOM 162 CA LYS A 11 12.950 5.618 4.290 1.00 0.00 C ATOM 163 C LYS A 11 12.986 6.236 2.897 1.00 0.00 C ATOM 164 O LYS A 11 12.858 5.527 1.889 1.00 0.00 O ATOM 165 CB LYS A 11 13.996 4.508 4.423 1.00 0.00 C ATOM 166 CG LYS A 11 13.922 3.758 5.753 1.00 0.00 C ATOM 167 CD LYS A 11 14.859 2.577 5.782 1.00 0.00 C ATOM 168 CE LYS A 11 14.753 1.794 7.087 1.00 0.00 C ATOM 169 NZ LYS A 11 15.168 2.578 8.265 1.00 0.00 N ATOM 0 H LYS A 11 11.603 4.046 4.344 1.00 0.00 H new ATOM 0 HA LYS A 11 13.168 6.389 5.028 1.00 0.00 H new ATOM 0 HB2 LYS A 11 13.866 3.798 3.606 1.00 0.00 H new ATOM 0 HB3 LYS A 11 14.990 4.941 4.314 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.169 4.438 6.568 1.00 0.00 H new ATOM 0 HG3 LYS A 11 12.901 3.416 5.921 1.00 0.00 H new ATOM 0 HD2 LYS A 11 14.636 1.917 4.944 1.00 0.00 H new ATOM 0 HD3 LYS A 11 15.884 2.924 5.650 1.00 0.00 H new ATOM 0 HE2 LYS A 11 13.724 1.462 7.223 1.00 0.00 H new ATOM 0 HE3 LYS A 11 15.370 0.898 7.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 15.417 1.932 9.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 15.994 3.161 8.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.386 3.194 8.565 1.00 0.00 H new ATOM 183 N THR A 12 13.147 7.522 2.835 1.00 0.00 N ATOM 184 CA THR A 12 13.082 8.239 1.574 1.00 0.00 C ATOM 185 C THR A 12 14.451 8.283 0.889 1.00 0.00 C ATOM 186 O THR A 12 15.480 8.127 1.556 1.00 0.00 O ATOM 187 CB THR A 12 12.573 9.685 1.792 1.00 0.00 C ATOM 188 OG1 THR A 12 13.465 10.390 2.680 1.00 0.00 O ATOM 189 CG2 THR A 12 11.177 9.676 2.397 1.00 0.00 C ATOM 0 H THR A 12 13.327 8.113 3.647 1.00 0.00 H new ATOM 0 HA THR A 12 12.384 7.703 0.931 1.00 0.00 H new ATOM 0 HB THR A 12 12.540 10.185 0.824 1.00 0.00 H new ATOM 0 HG1 THR A 12 13.279 10.129 3.606 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.837 10.701 2.543 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.492 9.159 1.725 1.00 0.00 H new ATOM 0 HG23 THR A 12 11.200 9.162 3.358 1.00 0.00 H new ATOM 197 N PRO A 13 14.495 8.511 -0.454 1.00 0.00 N ATOM 198 CA PRO A 13 15.753 8.643 -1.199 1.00 0.00 C ATOM 199 C PRO A 13 16.448 9.956 -0.855 1.00 0.00 C ATOM 200 O PRO A 13 17.611 10.175 -1.187 1.00 0.00 O ATOM 201 CB PRO A 13 15.324 8.616 -2.678 1.00 0.00 C ATOM 202 CG PRO A 13 13.884 8.221 -2.669 1.00 0.00 C ATOM 203 CD PRO A 13 13.342 8.664 -1.348 1.00 0.00 C ATOM 0 HA PRO A 13 16.465 7.853 -0.961 1.00 0.00 H new ATOM 0 HB2 PRO A 13 15.460 9.592 -3.144 1.00 0.00 H new ATOM 0 HB3 PRO A 13 15.922 7.905 -3.247 1.00 0.00 H new ATOM 0 HG2 PRO A 13 13.345 8.694 -3.490 1.00 0.00 H new ATOM 0 HG3 PRO A 13 13.774 7.144 -2.794 1.00 0.00 H new ATOM 0 HD2 PRO A 13 12.990 9.695 -1.381 1.00 0.00 H new ATOM 0 HD3 PRO A 13 12.500 8.050 -1.030 1.00 0.00 H new ATOM 211 N ALA A 14 15.703 10.831 -0.192 1.00 0.00 N ATOM 212 CA ALA A 14 16.228 12.066 0.315 1.00 0.00 C ATOM 213 C ALA A 14 17.170 11.779 1.482 1.00 0.00 C ATOM 214 O ALA A 14 18.104 12.543 1.755 1.00 0.00 O ATOM 215 CB ALA A 14 15.096 12.978 0.739 1.00 0.00 C ATOM 0 H ALA A 14 14.712 10.691 0.004 1.00 0.00 H new ATOM 0 HA ALA A 14 16.791 12.573 -0.469 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.506 13.913 1.122 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.456 13.187 -0.119 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.510 12.492 1.519 1.00 0.00 H new ATOM 221 N GLY A 15 16.937 10.665 2.161 1.00 0.00 N ATOM 222 CA GLY A 15 17.827 10.259 3.212 1.00 0.00 C ATOM 223 C GLY A 15 17.252 10.370 4.597 1.00 0.00 C ATOM 224 O GLY A 15 17.982 10.236 5.579 1.00 0.00 O ATOM 0 H GLY A 15 16.147 10.041 1.998 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.125 9.225 3.038 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.731 10.865 3.159 1.00 0.00 H new ATOM 228 N LYS A 16 15.977 10.631 4.698 1.00 0.00 N ATOM 229 CA LYS A 16 15.347 10.687 5.997 1.00 0.00 C ATOM 230 C LYS A 16 14.210 9.704 6.052 1.00 0.00 C ATOM 231 O LYS A 16 13.706 9.264 5.012 1.00 0.00 O ATOM 232 CB LYS A 16 14.827 12.101 6.377 1.00 0.00 C ATOM 233 CG LYS A 16 13.764 12.697 5.440 1.00 0.00 C ATOM 234 CD LYS A 16 14.369 13.347 4.196 1.00 0.00 C ATOM 235 CE LYS A 16 14.787 14.811 4.421 1.00 0.00 C ATOM 236 NZ LYS A 16 15.724 15.020 5.552 1.00 0.00 N ATOM 0 H LYS A 16 15.356 10.807 3.908 1.00 0.00 H new ATOM 0 HA LYS A 16 16.117 10.431 6.724 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.413 12.056 7.384 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.677 12.783 6.412 1.00 0.00 H new ATOM 0 HG2 LYS A 16 13.074 11.911 5.134 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.181 13.439 5.985 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.239 12.772 3.880 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.645 13.303 3.382 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.250 15.187 3.509 1.00 0.00 H new ATOM 0 HE3 LYS A 16 13.892 15.408 4.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.045 16.009 5.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 15.240 14.807 6.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.545 14.391 5.444 1.00 0.00 H new ATOM 250 N GLU A 17 13.812 9.354 7.224 1.00 0.00 N ATOM 251 CA GLU A 17 12.680 8.509 7.388 1.00 0.00 C ATOM 252 C GLU A 17 11.486 9.384 7.601 1.00 0.00 C ATOM 253 O GLU A 17 11.462 10.218 8.520 1.00 0.00 O ATOM 254 CB GLU A 17 12.874 7.547 8.545 1.00 0.00 C ATOM 255 CG GLU A 17 14.043 6.616 8.337 1.00 0.00 C ATOM 256 CD GLU A 17 14.245 5.664 9.471 1.00 0.00 C ATOM 257 OE1 GLU A 17 14.892 6.040 10.460 1.00 0.00 O ATOM 258 OE2 GLU A 17 13.768 4.518 9.397 1.00 0.00 O ATOM 0 H GLU A 17 14.259 9.643 8.094 1.00 0.00 H new ATOM 0 HA GLU A 17 12.539 7.895 6.499 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.026 8.115 9.463 1.00 0.00 H new ATOM 0 HB3 GLU A 17 11.966 6.959 8.680 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.889 6.050 7.418 1.00 0.00 H new ATOM 0 HG3 GLU A 17 14.949 7.206 8.200 1.00 0.00 H new ATOM 265 N ALA A 18 10.531 9.249 6.759 1.00 0.00 N ATOM 266 CA ALA A 18 9.359 10.048 6.837 1.00 0.00 C ATOM 267 C ALA A 18 8.163 9.160 6.817 1.00 0.00 C ATOM 268 O ALA A 18 8.143 8.164 6.105 1.00 0.00 O ATOM 269 CB ALA A 18 9.312 11.045 5.687 1.00 0.00 C ATOM 0 H ALA A 18 10.537 8.578 5.990 1.00 0.00 H new ATOM 0 HA ALA A 18 9.369 10.617 7.767 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.407 11.647 5.765 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.186 11.695 5.733 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.310 10.507 4.739 1.00 0.00 H new ATOM 275 N GLU A 19 7.202 9.465 7.623 1.00 0.00 N ATOM 276 CA GLU A 19 5.988 8.726 7.606 1.00 0.00 C ATOM 277 C GLU A 19 5.131 9.284 6.497 1.00 0.00 C ATOM 278 O GLU A 19 4.611 10.411 6.588 1.00 0.00 O ATOM 279 CB GLU A 19 5.285 8.780 8.956 1.00 0.00 C ATOM 280 CG GLU A 19 6.124 8.207 10.090 1.00 0.00 C ATOM 281 CD GLU A 19 5.399 8.209 11.401 1.00 0.00 C ATOM 282 OE1 GLU A 19 5.405 9.236 12.096 1.00 0.00 O ATOM 283 OE2 GLU A 19 4.797 7.183 11.764 1.00 0.00 O ATOM 0 H GLU A 19 7.236 10.224 8.304 1.00 0.00 H new ATOM 0 HA GLU A 19 6.188 7.671 7.420 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.032 9.815 9.186 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.346 8.229 8.892 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.415 7.186 9.842 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.042 8.786 10.186 1.00 0.00 H new ATOM 290 N LEU A 20 5.055 8.539 5.439 1.00 0.00 N ATOM 291 CA LEU A 20 4.354 8.930 4.254 1.00 0.00 C ATOM 292 C LEU A 20 3.274 7.921 3.988 1.00 0.00 C ATOM 293 O LEU A 20 3.387 6.764 4.393 1.00 0.00 O ATOM 294 CB LEU A 20 5.320 8.970 3.049 1.00 0.00 C ATOM 295 CG LEU A 20 6.495 9.963 3.114 1.00 0.00 C ATOM 296 CD1 LEU A 20 7.443 9.739 1.950 1.00 0.00 C ATOM 297 CD2 LEU A 20 5.990 11.391 3.076 1.00 0.00 C ATOM 0 H LEU A 20 5.489 7.619 5.373 1.00 0.00 H new ATOM 0 HA LEU A 20 3.926 9.923 4.394 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.732 7.970 2.914 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.736 9.197 2.157 1.00 0.00 H new ATOM 0 HG LEU A 20 7.025 9.794 4.051 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.268 10.449 2.011 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.835 8.723 1.990 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.908 9.884 1.012 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.836 12.077 3.123 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.439 11.557 2.151 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.332 11.567 3.927 1.00 0.00 H new ATOM 309 N VAL A 21 2.229 8.344 3.372 1.00 0.00 N ATOM 310 CA VAL A 21 1.188 7.447 3.002 1.00 0.00 C ATOM 311 C VAL A 21 1.338 7.108 1.514 1.00 0.00 C ATOM 312 O VAL A 21 1.530 8.000 0.688 1.00 0.00 O ATOM 313 CB VAL A 21 -0.223 8.015 3.373 1.00 0.00 C ATOM 314 CG1 VAL A 21 -0.571 9.286 2.639 1.00 0.00 C ATOM 315 CG2 VAL A 21 -1.305 6.988 3.204 1.00 0.00 C ATOM 0 H VAL A 21 2.069 9.317 3.110 1.00 0.00 H new ATOM 0 HA VAL A 21 1.274 6.521 3.570 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.160 8.273 4.430 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.562 9.623 2.944 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.163 10.056 2.876 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.567 9.099 1.565 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.267 7.425 3.472 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.334 6.657 2.166 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.101 6.135 3.851 1.00 0.00 H new ATOM 325 N PRO A 22 1.366 5.819 1.167 1.00 0.00 N ATOM 326 CA PRO A 22 1.544 5.395 -0.216 1.00 0.00 C ATOM 327 C PRO A 22 0.339 5.737 -1.089 1.00 0.00 C ATOM 328 O PRO A 22 -0.802 5.674 -0.648 1.00 0.00 O ATOM 329 CB PRO A 22 1.726 3.878 -0.115 1.00 0.00 C ATOM 330 CG PRO A 22 1.078 3.496 1.175 1.00 0.00 C ATOM 331 CD PRO A 22 1.238 4.670 2.092 1.00 0.00 C ATOM 0 HA PRO A 22 2.387 5.901 -0.687 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.259 3.368 -0.957 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.781 3.606 -0.122 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.024 3.261 1.026 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.547 2.607 1.597 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.379 4.782 2.754 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.118 4.566 2.727 1.00 0.00 H new ATOM 339 N GLU A 23 0.599 6.103 -2.312 1.00 0.00 N ATOM 340 CA GLU A 23 -0.437 6.434 -3.255 1.00 0.00 C ATOM 341 C GLU A 23 -1.123 5.144 -3.706 1.00 0.00 C ATOM 342 O GLU A 23 -2.338 5.078 -3.848 1.00 0.00 O ATOM 343 CB GLU A 23 0.186 7.173 -4.443 1.00 0.00 C ATOM 344 CG GLU A 23 -0.807 7.645 -5.480 1.00 0.00 C ATOM 345 CD GLU A 23 -1.860 8.550 -4.891 1.00 0.00 C ATOM 346 OE1 GLU A 23 -1.588 9.747 -4.687 1.00 0.00 O ATOM 347 OE2 GLU A 23 -2.975 8.075 -4.618 1.00 0.00 O ATOM 0 H GLU A 23 1.544 6.181 -2.688 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.183 7.084 -2.798 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.738 8.035 -4.069 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.910 6.515 -4.925 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.278 8.174 -6.273 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.288 6.781 -5.939 1.00 0.00 H new ATOM 354 N LYS A 24 -0.326 4.121 -3.854 1.00 0.00 N ATOM 355 CA LYS A 24 -0.772 2.819 -4.279 1.00 0.00 C ATOM 356 C LYS A 24 0.178 1.787 -3.705 1.00 0.00 C ATOM 357 O LYS A 24 1.365 2.099 -3.491 1.00 0.00 O ATOM 358 CB LYS A 24 -0.803 2.743 -5.821 1.00 0.00 C ATOM 359 CG LYS A 24 0.504 3.163 -6.487 1.00 0.00 C ATOM 360 CD LYS A 24 0.485 2.988 -8.000 1.00 0.00 C ATOM 361 CE LYS A 24 -0.557 3.865 -8.678 1.00 0.00 C ATOM 362 NZ LYS A 24 -0.553 3.680 -10.143 1.00 0.00 N ATOM 0 H LYS A 24 0.678 4.170 -3.678 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.783 2.627 -3.921 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.040 1.722 -6.120 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.608 3.378 -6.190 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.707 4.208 -6.250 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.323 2.577 -6.069 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.470 3.225 -8.402 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.286 1.943 -8.239 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.545 3.628 -8.283 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.362 4.911 -8.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -1.275 4.293 -10.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.383 3.930 -10.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -0.764 2.687 -10.368 1.00 0.00 H new ATOM 376 N VAL A 25 -0.327 0.603 -3.421 1.00 0.00 N ATOM 377 CA VAL A 25 0.473 -0.487 -2.865 1.00 0.00 C ATOM 378 C VAL A 25 0.259 -1.762 -3.664 1.00 0.00 C ATOM 379 O VAL A 25 -0.811 -1.966 -4.250 1.00 0.00 O ATOM 380 CB VAL A 25 0.144 -0.773 -1.364 1.00 0.00 C ATOM 381 CG1 VAL A 25 0.509 0.403 -0.488 1.00 0.00 C ATOM 382 CG2 VAL A 25 -1.326 -1.127 -1.179 1.00 0.00 C ATOM 0 H VAL A 25 -1.307 0.362 -3.567 1.00 0.00 H new ATOM 0 HA VAL A 25 1.513 -0.167 -2.928 1.00 0.00 H new ATOM 0 HB VAL A 25 0.746 -1.629 -1.060 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.268 0.172 0.550 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.576 0.605 -0.576 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.054 1.281 -0.805 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.524 -1.320 -0.125 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.946 -0.297 -1.518 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.562 -2.017 -1.762 1.00 0.00 H new ATOM 392 N TRP A 26 1.270 -2.586 -3.721 1.00 0.00 N ATOM 393 CA TRP A 26 1.203 -3.853 -4.403 1.00 0.00 C ATOM 394 C TRP A 26 2.257 -4.773 -3.823 1.00 0.00 C ATOM 395 O TRP A 26 3.195 -4.313 -3.174 1.00 0.00 O ATOM 396 CB TRP A 26 1.377 -3.684 -5.941 1.00 0.00 C ATOM 397 CG TRP A 26 2.696 -3.095 -6.392 1.00 0.00 C ATOM 398 CD1 TRP A 26 3.734 -3.766 -6.962 1.00 0.00 C ATOM 399 CD2 TRP A 26 3.112 -1.720 -6.314 1.00 0.00 C ATOM 400 NE1 TRP A 26 4.757 -2.900 -7.247 1.00 0.00 N ATOM 401 CE2 TRP A 26 4.397 -1.641 -6.854 1.00 0.00 C ATOM 402 CE3 TRP A 26 2.515 -0.555 -5.840 1.00 0.00 C ATOM 403 CZ2 TRP A 26 5.094 -0.441 -6.930 1.00 0.00 C ATOM 404 CZ3 TRP A 26 3.209 0.624 -5.913 1.00 0.00 C ATOM 405 CH2 TRP A 26 4.480 0.679 -6.455 1.00 0.00 C ATOM 0 H TRP A 26 2.175 -2.395 -3.290 1.00 0.00 H new ATOM 0 HA TRP A 26 0.217 -4.292 -4.251 1.00 0.00 H new ATOM 0 HB2 TRP A 26 1.256 -4.660 -6.411 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.571 -3.050 -6.312 1.00 0.00 H new ATOM 0 HD1 TRP A 26 3.749 -4.827 -7.161 1.00 0.00 H new ATOM 0 HE1 TRP A 26 5.644 -3.154 -7.682 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.520 -0.580 -5.421 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.088 -0.398 -7.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.754 1.529 -5.539 1.00 0.00 H new ATOM 0 HH2 TRP A 26 4.995 1.627 -6.503 1.00 0.00 H new ATOM 416 N ALA A 27 2.095 -6.041 -4.012 1.00 0.00 N ATOM 417 CA ALA A 27 3.037 -6.993 -3.509 1.00 0.00 C ATOM 418 C ALA A 27 3.421 -7.945 -4.593 1.00 0.00 C ATOM 419 O ALA A 27 2.573 -8.377 -5.387 1.00 0.00 O ATOM 420 CB ALA A 27 2.461 -7.748 -2.324 1.00 0.00 C ATOM 0 H ALA A 27 1.309 -6.449 -4.518 1.00 0.00 H new ATOM 0 HA ALA A 27 3.925 -6.459 -3.171 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.195 -8.466 -1.959 1.00 0.00 H new ATOM 0 HB2 ALA A 27 2.215 -7.044 -1.529 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.559 -8.276 -2.633 1.00 0.00 H new ATOM 426 N LEU A 28 4.682 -8.236 -4.674 1.00 0.00 N ATOM 427 CA LEU A 28 5.162 -9.199 -5.615 1.00 0.00 C ATOM 428 C LEU A 28 5.235 -10.539 -4.924 1.00 0.00 C ATOM 429 O LEU A 28 6.235 -10.857 -4.245 1.00 0.00 O ATOM 430 CB LEU A 28 6.536 -8.825 -6.216 1.00 0.00 C ATOM 431 CG LEU A 28 6.619 -7.594 -7.150 1.00 0.00 C ATOM 432 CD1 LEU A 28 6.343 -6.291 -6.418 1.00 0.00 C ATOM 433 CD2 LEU A 28 7.974 -7.541 -7.838 1.00 0.00 C ATOM 0 H LEU A 28 5.405 -7.814 -4.092 1.00 0.00 H new ATOM 0 HA LEU A 28 4.468 -9.231 -6.455 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.227 -8.662 -5.389 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.902 -9.689 -6.771 1.00 0.00 H new ATOM 0 HG LEU A 28 5.839 -7.709 -7.903 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.414 -5.458 -7.118 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.342 -6.320 -5.988 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.076 -6.159 -5.622 1.00 0.00 H new ATOM 0 HD21 LEU A 28 8.016 -6.670 -8.491 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.761 -7.470 -7.087 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.117 -8.445 -8.429 1.00 0.00 H new ATOM 445 N ALA A 29 4.167 -11.283 -5.029 1.00 0.00 N ATOM 446 CA ALA A 29 4.054 -12.572 -4.409 1.00 0.00 C ATOM 447 C ALA A 29 3.394 -13.542 -5.364 1.00 0.00 C ATOM 448 O ALA A 29 2.175 -13.700 -5.352 1.00 0.00 O ATOM 449 CB ALA A 29 3.263 -12.492 -3.109 1.00 0.00 C ATOM 0 H ALA A 29 3.339 -11.005 -5.556 1.00 0.00 H new ATOM 0 HA ALA A 29 5.056 -12.926 -4.169 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.195 -13.484 -2.663 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.767 -11.817 -2.417 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.261 -12.117 -3.316 1.00 0.00 H new ATOM 455 N PRO A 30 4.167 -14.149 -6.257 1.00 0.00 N ATOM 456 CA PRO A 30 3.632 -15.099 -7.200 1.00 0.00 C ATOM 457 C PRO A 30 3.435 -16.467 -6.561 1.00 0.00 C ATOM 458 O PRO A 30 4.364 -17.281 -6.523 1.00 0.00 O ATOM 459 CB PRO A 30 4.683 -15.151 -8.307 1.00 0.00 C ATOM 460 CG PRO A 30 5.969 -14.776 -7.640 1.00 0.00 C ATOM 461 CD PRO A 30 5.615 -13.941 -6.437 1.00 0.00 C ATOM 0 HA PRO A 30 2.648 -14.810 -7.569 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.743 -16.146 -8.748 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.441 -14.459 -9.114 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.523 -15.666 -7.342 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.609 -14.217 -8.323 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.174 -14.257 -5.556 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.847 -12.889 -6.602 1.00 0.00 H new ATOM 469 N LYS A 31 2.243 -16.658 -5.993 1.00 0.00 N ATOM 470 CA LYS A 31 1.755 -17.888 -5.313 1.00 0.00 C ATOM 471 C LYS A 31 2.607 -18.397 -4.121 1.00 0.00 C ATOM 472 O LYS A 31 2.085 -18.563 -3.013 1.00 0.00 O ATOM 473 CB LYS A 31 1.356 -19.037 -6.291 1.00 0.00 C ATOM 474 CG LYS A 31 2.466 -19.605 -7.175 1.00 0.00 C ATOM 475 CD LYS A 31 1.981 -20.764 -8.042 1.00 0.00 C ATOM 476 CE LYS A 31 0.896 -20.330 -9.018 1.00 0.00 C ATOM 477 NZ LYS A 31 0.433 -21.454 -9.856 1.00 0.00 N ATOM 0 H LYS A 31 1.539 -15.920 -5.988 1.00 0.00 H new ATOM 0 HA LYS A 31 0.835 -17.536 -4.846 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.938 -19.854 -5.703 1.00 0.00 H new ATOM 0 HB3 LYS A 31 0.560 -18.671 -6.939 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.858 -18.815 -7.815 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.290 -19.944 -6.547 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.823 -21.179 -8.596 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.597 -21.559 -7.403 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.053 -19.917 -8.464 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.278 -19.534 -9.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.305 -21.120 -10.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.233 -21.832 -10.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.045 -22.203 -9.248 1.00 0.00 H new ATOM 491 N GLY A 32 3.876 -18.619 -4.327 1.00 0.00 N ATOM 492 CA GLY A 32 4.715 -19.174 -3.308 1.00 0.00 C ATOM 493 C GLY A 32 5.804 -18.239 -2.890 1.00 0.00 C ATOM 494 O GLY A 32 6.966 -18.454 -3.209 1.00 0.00 O ATOM 0 H GLY A 32 4.354 -18.420 -5.206 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.107 -19.429 -2.440 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.157 -20.102 -3.671 1.00 0.00 H new ATOM 498 N ARG A 33 5.429 -17.195 -2.206 1.00 0.00 N ATOM 499 CA ARG A 33 6.362 -16.233 -1.684 1.00 0.00 C ATOM 500 C ARG A 33 5.646 -15.470 -0.592 1.00 0.00 C ATOM 501 O ARG A 33 4.420 -15.331 -0.663 1.00 0.00 O ATOM 502 CB ARG A 33 6.832 -15.254 -2.784 1.00 0.00 C ATOM 503 CG ARG A 33 7.945 -14.314 -2.327 1.00 0.00 C ATOM 504 CD ARG A 33 8.272 -13.243 -3.358 1.00 0.00 C ATOM 505 NE ARG A 33 8.792 -13.785 -4.615 1.00 0.00 N ATOM 506 CZ ARG A 33 8.943 -13.074 -5.744 1.00 0.00 C ATOM 507 NH1 ARG A 33 8.529 -11.804 -5.804 1.00 0.00 N ATOM 508 NH2 ARG A 33 9.474 -13.635 -6.824 1.00 0.00 N ATOM 0 H ARG A 33 4.454 -16.984 -1.992 1.00 0.00 H new ATOM 0 HA ARG A 33 7.248 -16.741 -1.302 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.181 -15.826 -3.644 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.981 -14.661 -3.119 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.650 -13.835 -1.393 1.00 0.00 H new ATOM 0 HG3 ARG A 33 8.842 -14.896 -2.117 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.373 -12.663 -3.566 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.005 -12.555 -2.937 1.00 0.00 H new ATOM 0 HE ARG A 33 9.058 -14.770 -4.634 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.096 -11.370 -4.989 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.647 -11.269 -6.665 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.770 -14.611 -6.799 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.586 -13.090 -7.679 1.00 0.00 H new ATOM 522 N LYS A 34 6.373 -15.021 0.420 1.00 0.00 N ATOM 523 CA LYS A 34 5.796 -14.209 1.487 1.00 0.00 C ATOM 524 C LYS A 34 5.251 -12.897 0.918 1.00 0.00 C ATOM 525 O LYS A 34 4.189 -12.421 1.326 1.00 0.00 O ATOM 526 CB LYS A 34 6.810 -13.973 2.624 1.00 0.00 C ATOM 527 CG LYS A 34 8.133 -13.374 2.173 1.00 0.00 C ATOM 528 CD LYS A 34 9.127 -13.221 3.315 1.00 0.00 C ATOM 529 CE LYS A 34 8.654 -12.232 4.366 1.00 0.00 C ATOM 530 NZ LYS A 34 9.684 -12.007 5.398 1.00 0.00 N ATOM 0 H LYS A 34 7.370 -15.205 0.527 1.00 0.00 H new ATOM 0 HA LYS A 34 4.960 -14.754 1.925 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.360 -13.312 3.364 1.00 0.00 H new ATOM 0 HB3 LYS A 34 7.006 -14.923 3.122 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.569 -14.006 1.400 1.00 0.00 H new ATOM 0 HG3 LYS A 34 7.951 -12.399 1.722 1.00 0.00 H new ATOM 0 HD2 LYS A 34 9.292 -14.192 3.782 1.00 0.00 H new ATOM 0 HD3 LYS A 34 10.087 -12.892 2.916 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.402 -11.285 3.889 1.00 0.00 H new ATOM 0 HE3 LYS A 34 7.743 -12.605 4.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.329 -11.327 6.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 9.906 -12.907 5.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 10.544 -11.628 4.953 1.00 0.00 H new ATOM 544 N GLY A 35 5.979 -12.332 -0.027 1.00 0.00 N ATOM 545 CA GLY A 35 5.487 -11.194 -0.738 1.00 0.00 C ATOM 546 C GLY A 35 6.210 -9.929 -0.435 1.00 0.00 C ATOM 547 O GLY A 35 6.041 -9.350 0.635 1.00 0.00 O ATOM 0 H GLY A 35 6.906 -12.649 -0.310 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.554 -11.391 -1.808 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.431 -11.061 -0.504 1.00 0.00 H new ATOM 551 N VAL A 36 7.030 -9.492 -1.371 1.00 0.00 N ATOM 552 CA VAL A 36 7.690 -8.221 -1.230 1.00 0.00 C ATOM 553 C VAL A 36 6.707 -7.108 -1.570 1.00 0.00 C ATOM 554 O VAL A 36 6.280 -6.940 -2.722 1.00 0.00 O ATOM 555 CB VAL A 36 9.032 -8.093 -2.034 1.00 0.00 C ATOM 556 CG1 VAL A 36 10.094 -9.003 -1.447 1.00 0.00 C ATOM 557 CG2 VAL A 36 8.849 -8.409 -3.510 1.00 0.00 C ATOM 0 H VAL A 36 7.250 -9.998 -2.229 1.00 0.00 H new ATOM 0 HA VAL A 36 8.001 -8.132 -0.189 1.00 0.00 H new ATOM 0 HB VAL A 36 9.353 -7.055 -1.951 1.00 0.00 H new ATOM 0 HG11 VAL A 36 11.017 -8.900 -2.018 1.00 0.00 H new ATOM 0 HG12 VAL A 36 10.277 -8.726 -0.409 1.00 0.00 H new ATOM 0 HG13 VAL A 36 9.753 -10.037 -1.492 1.00 0.00 H new ATOM 0 HG21 VAL A 36 9.804 -8.307 -4.025 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.484 -9.430 -3.621 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.127 -7.717 -3.944 1.00 0.00 H new ATOM 567 N LYS A 37 6.288 -6.435 -0.552 1.00 0.00 N ATOM 568 CA LYS A 37 5.319 -5.380 -0.647 1.00 0.00 C ATOM 569 C LYS A 37 6.001 -4.098 -1.005 1.00 0.00 C ATOM 570 O LYS A 37 7.006 -3.755 -0.414 1.00 0.00 O ATOM 571 CB LYS A 37 4.593 -5.261 0.686 1.00 0.00 C ATOM 572 CG LYS A 37 3.810 -6.511 1.019 1.00 0.00 C ATOM 573 CD LYS A 37 3.204 -6.474 2.398 1.00 0.00 C ATOM 574 CE LYS A 37 2.296 -7.672 2.589 1.00 0.00 C ATOM 575 NZ LYS A 37 1.839 -7.818 3.972 1.00 0.00 N ATOM 0 H LYS A 37 6.616 -6.604 0.399 1.00 0.00 H new ATOM 0 HA LYS A 37 4.592 -5.603 -1.428 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.317 -5.066 1.477 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.916 -4.407 0.655 1.00 0.00 H new ATOM 0 HG2 LYS A 37 3.017 -6.644 0.283 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.467 -7.377 0.940 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.991 -6.478 3.152 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.639 -5.552 2.533 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.431 -7.576 1.933 1.00 0.00 H new ATOM 0 HE3 LYS A 37 2.825 -8.576 2.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.071 -8.518 4.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.630 -8.138 4.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.491 -6.902 4.321 1.00 0.00 H new ATOM 589 N ILE A 38 5.482 -3.415 -1.976 1.00 0.00 N ATOM 590 CA ILE A 38 6.054 -2.182 -2.438 1.00 0.00 C ATOM 591 C ILE A 38 4.952 -1.144 -2.548 1.00 0.00 C ATOM 592 O ILE A 38 3.816 -1.464 -2.921 1.00 0.00 O ATOM 593 CB ILE A 38 6.763 -2.363 -3.827 1.00 0.00 C ATOM 594 CG1 ILE A 38 7.830 -3.468 -3.739 1.00 0.00 C ATOM 595 CG2 ILE A 38 7.406 -1.052 -4.283 1.00 0.00 C ATOM 596 CD1 ILE A 38 8.576 -3.740 -5.028 1.00 0.00 C ATOM 0 H ILE A 38 4.640 -3.697 -2.478 1.00 0.00 H new ATOM 0 HA ILE A 38 6.810 -1.856 -1.724 1.00 0.00 H new ATOM 0 HB ILE A 38 6.009 -2.652 -4.560 1.00 0.00 H new ATOM 0 HG12 ILE A 38 8.552 -3.195 -2.969 1.00 0.00 H new ATOM 0 HG13 ILE A 38 7.350 -4.391 -3.413 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.891 -1.201 -5.248 1.00 0.00 H new ATOM 0 HG22 ILE A 38 6.638 -0.284 -4.378 1.00 0.00 H new ATOM 0 HG23 ILE A 38 8.147 -0.736 -3.549 1.00 0.00 H new ATOM 0 HD11 ILE A 38 9.306 -4.533 -4.866 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.870 -4.049 -5.799 1.00 0.00 H new ATOM 0 HD13 ILE A 38 9.090 -2.834 -5.349 1.00 0.00 H new ATOM 608 N GLY A 39 5.260 0.059 -2.171 1.00 0.00 N ATOM 609 CA GLY A 39 4.319 1.123 -2.273 1.00 0.00 C ATOM 610 C GLY A 39 4.938 2.295 -2.955 1.00 0.00 C ATOM 611 O GLY A 39 6.161 2.488 -2.877 1.00 0.00 O ATOM 0 H GLY A 39 6.166 0.326 -1.787 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.442 0.791 -2.829 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.976 1.411 -1.279 1.00 0.00 H new ATOM 615 N LEU A 40 4.136 3.044 -3.647 1.00 0.00 N ATOM 616 CA LEU A 40 4.604 4.218 -4.337 1.00 0.00 C ATOM 617 C LEU A 40 4.326 5.436 -3.469 1.00 0.00 C ATOM 618 O LEU A 40 3.182 5.674 -3.063 1.00 0.00 O ATOM 619 CB LEU A 40 3.919 4.345 -5.702 1.00 0.00 C ATOM 620 CG LEU A 40 4.346 5.523 -6.573 1.00 0.00 C ATOM 621 CD1 LEU A 40 5.770 5.343 -7.056 1.00 0.00 C ATOM 622 CD2 LEU A 40 3.408 5.696 -7.744 1.00 0.00 C ATOM 0 H LEU A 40 3.138 2.863 -3.753 1.00 0.00 H new ATOM 0 HA LEU A 40 5.677 4.141 -4.516 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.098 3.426 -6.260 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.844 4.414 -5.539 1.00 0.00 H new ATOM 0 HG LEU A 40 4.300 6.426 -5.964 1.00 0.00 H new ATOM 0 HD11 LEU A 40 6.054 6.194 -7.675 1.00 0.00 H new ATOM 0 HD12 LEU A 40 6.440 5.278 -6.198 1.00 0.00 H new ATOM 0 HD13 LEU A 40 5.842 4.427 -7.643 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.734 6.542 -8.349 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.414 4.791 -8.352 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.398 5.880 -7.377 1.00 0.00 H new ATOM 634 N PHE A 41 5.357 6.169 -3.175 1.00 0.00 N ATOM 635 CA PHE A 41 5.298 7.313 -2.288 1.00 0.00 C ATOM 636 C PHE A 41 5.677 8.568 -3.020 1.00 0.00 C ATOM 637 O PHE A 41 6.009 8.529 -4.186 1.00 0.00 O ATOM 638 CB PHE A 41 6.272 7.138 -1.134 1.00 0.00 C ATOM 639 CG PHE A 41 5.997 5.971 -0.260 1.00 0.00 C ATOM 640 CD1 PHE A 41 5.117 6.080 0.791 1.00 0.00 C ATOM 641 CD2 PHE A 41 6.626 4.760 -0.486 1.00 0.00 C ATOM 642 CE1 PHE A 41 4.864 5.008 1.603 1.00 0.00 C ATOM 643 CE2 PHE A 41 6.375 3.682 0.322 1.00 0.00 C ATOM 644 CZ PHE A 41 5.493 3.806 1.368 1.00 0.00 C ATOM 0 H PHE A 41 6.289 5.992 -3.549 1.00 0.00 H new ATOM 0 HA PHE A 41 4.276 7.388 -1.915 1.00 0.00 H new ATOM 0 HB2 PHE A 41 7.280 7.042 -1.539 1.00 0.00 H new ATOM 0 HB3 PHE A 41 6.258 8.042 -0.525 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.621 7.021 0.977 1.00 0.00 H new ATOM 0 HD2 PHE A 41 7.321 4.663 -1.307 1.00 0.00 H new ATOM 0 HE1 PHE A 41 4.172 5.105 2.427 1.00 0.00 H new ATOM 0 HE2 PHE A 41 6.868 2.739 0.137 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.293 2.959 2.007 1.00 0.00 H new ATOM 654 N LYS A 42 5.656 9.665 -2.314 1.00 0.00 N ATOM 655 CA LYS A 42 6.024 10.941 -2.850 1.00 0.00 C ATOM 656 C LYS A 42 7.051 11.569 -1.901 1.00 0.00 C ATOM 657 O LYS A 42 6.738 11.870 -0.746 1.00 0.00 O ATOM 658 CB LYS A 42 4.764 11.798 -3.003 1.00 0.00 C ATOM 659 CG LYS A 42 4.964 13.162 -3.635 1.00 0.00 C ATOM 660 CD LYS A 42 3.619 13.840 -3.836 1.00 0.00 C ATOM 661 CE LYS A 42 3.758 15.252 -4.346 1.00 0.00 C ATOM 662 NZ LYS A 42 4.445 15.333 -5.652 1.00 0.00 N ATOM 0 H LYS A 42 5.377 9.695 -1.333 1.00 0.00 H new ATOM 0 HA LYS A 42 6.477 10.854 -3.838 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.041 11.244 -3.602 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.321 11.937 -2.017 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.600 13.778 -2.999 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.475 13.058 -4.592 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.024 13.259 -4.541 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.075 13.850 -2.891 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.768 15.699 -4.435 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.310 15.843 -3.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.333 16.289 -6.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.457 15.127 -5.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.030 14.639 -6.306 1.00 0.00 H new ATOM 676 N ASP A 43 8.266 11.714 -2.389 1.00 0.00 N ATOM 677 CA ASP A 43 9.422 12.185 -1.601 1.00 0.00 C ATOM 678 C ASP A 43 9.269 13.640 -1.146 1.00 0.00 C ATOM 679 O ASP A 43 8.914 14.504 -1.937 1.00 0.00 O ATOM 680 CB ASP A 43 10.711 12.008 -2.414 1.00 0.00 C ATOM 681 CG ASP A 43 11.953 12.518 -1.710 1.00 0.00 C ATOM 682 OD1 ASP A 43 12.227 13.738 -1.794 1.00 0.00 O ATOM 683 OD2 ASP A 43 12.715 11.710 -1.153 1.00 0.00 O ATOM 0 H ASP A 43 8.498 11.508 -3.361 1.00 0.00 H new ATOM 0 HA ASP A 43 9.472 11.578 -0.697 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.843 10.950 -2.643 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.604 12.529 -3.365 1.00 0.00 H new ATOM 688 N PRO A 44 9.546 13.919 0.141 1.00 0.00 N ATOM 689 CA PRO A 44 9.402 15.262 0.728 1.00 0.00 C ATOM 690 C PRO A 44 10.340 16.363 0.151 1.00 0.00 C ATOM 691 O PRO A 44 9.950 17.545 0.114 1.00 0.00 O ATOM 692 CB PRO A 44 9.698 15.043 2.219 1.00 0.00 C ATOM 693 CG PRO A 44 10.458 13.764 2.287 1.00 0.00 C ATOM 694 CD PRO A 44 9.972 12.930 1.148 1.00 0.00 C ATOM 0 HA PRO A 44 8.408 15.649 0.503 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.280 15.868 2.629 1.00 0.00 H new ATOM 0 HB3 PRO A 44 8.776 14.984 2.798 1.00 0.00 H new ATOM 0 HG2 PRO A 44 11.530 13.944 2.208 1.00 0.00 H new ATOM 0 HG3 PRO A 44 10.288 13.260 3.239 1.00 0.00 H new ATOM 0 HD2 PRO A 44 10.759 12.282 0.763 1.00 0.00 H new ATOM 0 HD3 PRO A 44 9.146 12.285 1.449 1.00 0.00 H new ATOM 702 N GLU A 45 11.545 16.011 -0.290 1.00 0.00 N ATOM 703 CA GLU A 45 12.484 17.041 -0.756 1.00 0.00 C ATOM 704 C GLU A 45 12.479 17.195 -2.264 1.00 0.00 C ATOM 705 O GLU A 45 12.746 18.276 -2.786 1.00 0.00 O ATOM 706 CB GLU A 45 13.921 16.807 -0.274 1.00 0.00 C ATOM 707 CG GLU A 45 14.103 16.833 1.232 1.00 0.00 C ATOM 708 CD GLU A 45 15.566 16.832 1.630 1.00 0.00 C ATOM 709 OE1 GLU A 45 16.302 15.917 1.244 1.00 0.00 O ATOM 710 OE2 GLU A 45 15.997 17.747 2.386 1.00 0.00 O ATOM 0 H GLU A 45 11.892 15.053 -0.337 1.00 0.00 H new ATOM 0 HA GLU A 45 12.121 17.966 -0.309 1.00 0.00 H new ATOM 0 HB2 GLU A 45 14.262 15.842 -0.650 1.00 0.00 H new ATOM 0 HB3 GLU A 45 14.565 17.567 -0.716 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.617 17.719 1.640 1.00 0.00 H new ATOM 0 HG3 GLU A 45 13.608 15.967 1.672 1.00 0.00 H new ATOM 717 N THR A 46 12.212 16.132 -2.961 1.00 0.00 N ATOM 718 CA THR A 46 12.230 16.181 -4.404 1.00 0.00 C ATOM 719 C THR A 46 10.827 16.202 -5.018 1.00 0.00 C ATOM 720 O THR A 46 10.647 16.604 -6.177 1.00 0.00 O ATOM 721 CB THR A 46 13.091 15.044 -4.997 1.00 0.00 C ATOM 722 OG1 THR A 46 12.750 13.791 -4.385 1.00 0.00 O ATOM 723 CG2 THR A 46 14.572 15.319 -4.791 1.00 0.00 C ATOM 0 H THR A 46 11.980 15.222 -2.563 1.00 0.00 H new ATOM 0 HA THR A 46 12.695 17.129 -4.673 1.00 0.00 H new ATOM 0 HB THR A 46 12.888 14.994 -6.067 1.00 0.00 H new ATOM 0 HG1 THR A 46 12.956 13.828 -3.428 1.00 0.00 H new ATOM 0 HG21 THR A 46 15.156 14.504 -5.217 1.00 0.00 H new ATOM 0 HG22 THR A 46 14.840 16.254 -5.283 1.00 0.00 H new ATOM 0 HG23 THR A 46 14.783 15.397 -3.724 1.00 0.00 H new ATOM 731 N GLY A 47 9.840 15.757 -4.256 1.00 0.00 N ATOM 732 CA GLY A 47 8.467 15.773 -4.707 1.00 0.00 C ATOM 733 C GLY A 47 8.128 14.639 -5.654 1.00 0.00 C ATOM 734 O GLY A 47 6.970 14.483 -6.053 1.00 0.00 O ATOM 0 H GLY A 47 9.971 15.379 -3.318 1.00 0.00 H new ATOM 0 HA2 GLY A 47 7.808 15.721 -3.841 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.267 16.722 -5.204 1.00 0.00 H new ATOM 738 N LYS A 48 9.110 13.835 -5.984 1.00 0.00 N ATOM 739 CA LYS A 48 8.941 12.767 -6.951 1.00 0.00 C ATOM 740 C LYS A 48 8.238 11.572 -6.334 1.00 0.00 C ATOM 741 O LYS A 48 8.200 11.421 -5.111 1.00 0.00 O ATOM 742 CB LYS A 48 10.298 12.323 -7.510 1.00 0.00 C ATOM 743 CG LYS A 48 11.234 11.725 -6.458 1.00 0.00 C ATOM 744 CD LYS A 48 12.535 11.214 -7.060 1.00 0.00 C ATOM 745 CE LYS A 48 13.345 12.329 -7.706 1.00 0.00 C ATOM 746 NZ LYS A 48 14.619 11.837 -8.250 1.00 0.00 N ATOM 0 H LYS A 48 10.050 13.899 -5.592 1.00 0.00 H new ATOM 0 HA LYS A 48 8.325 13.157 -7.762 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.133 11.587 -8.296 1.00 0.00 H new ATOM 0 HB3 LYS A 48 10.787 13.180 -7.973 1.00 0.00 H new ATOM 0 HG2 LYS A 48 11.458 12.480 -5.704 1.00 0.00 H new ATOM 0 HG3 LYS A 48 10.727 10.906 -5.948 1.00 0.00 H new ATOM 0 HD2 LYS A 48 13.131 10.738 -6.282 1.00 0.00 H new ATOM 0 HD3 LYS A 48 12.313 10.449 -7.805 1.00 0.00 H new ATOM 0 HE2 LYS A 48 12.761 12.786 -8.505 1.00 0.00 H new ATOM 0 HE3 LYS A 48 13.542 13.108 -6.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 15.141 12.627 -8.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 15.188 11.424 -7.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 14.431 11.111 -8.971 1.00 0.00 H new ATOM 760 N TYR A 49 7.695 10.739 -7.173 1.00 0.00 N ATOM 761 CA TYR A 49 7.066 9.525 -6.734 1.00 0.00 C ATOM 762 C TYR A 49 8.070 8.400 -6.773 1.00 0.00 C ATOM 763 O TYR A 49 8.639 8.110 -7.823 1.00 0.00 O ATOM 764 CB TYR A 49 5.835 9.195 -7.594 1.00 0.00 C ATOM 765 CG TYR A 49 4.628 10.065 -7.299 1.00 0.00 C ATOM 766 CD1 TYR A 49 4.556 11.382 -7.734 1.00 0.00 C ATOM 767 CD2 TYR A 49 3.558 9.557 -6.576 1.00 0.00 C ATOM 768 CE1 TYR A 49 3.454 12.162 -7.449 1.00 0.00 C ATOM 769 CE2 TYR A 49 2.456 10.331 -6.294 1.00 0.00 C ATOM 770 CZ TYR A 49 2.409 11.633 -6.729 1.00 0.00 C ATOM 771 OH TYR A 49 1.310 12.412 -6.441 1.00 0.00 O ATOM 0 H TYR A 49 7.675 10.881 -8.183 1.00 0.00 H new ATOM 0 HA TYR A 49 6.718 9.657 -5.710 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.100 9.302 -8.646 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.565 8.151 -7.438 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.373 11.801 -8.303 1.00 0.00 H new ATOM 0 HD2 TYR A 49 3.591 8.535 -6.228 1.00 0.00 H new ATOM 0 HE1 TYR A 49 3.412 13.186 -7.791 1.00 0.00 H new ATOM 0 HE2 TYR A 49 1.631 9.917 -5.733 1.00 0.00 H new ATOM 0 HH TYR A 49 0.662 11.886 -5.927 1.00 0.00 H new ATOM 781 N PHE A 50 8.318 7.784 -5.649 1.00 0.00 N ATOM 782 CA PHE A 50 9.289 6.716 -5.598 1.00 0.00 C ATOM 783 C PHE A 50 8.638 5.484 -5.035 1.00 0.00 C ATOM 784 O PHE A 50 7.821 5.582 -4.119 1.00 0.00 O ATOM 785 CB PHE A 50 10.523 7.114 -4.732 1.00 0.00 C ATOM 786 CG PHE A 50 10.259 7.272 -3.237 1.00 0.00 C ATOM 787 CD1 PHE A 50 9.697 8.432 -2.726 1.00 0.00 C ATOM 788 CD2 PHE A 50 10.586 6.249 -2.348 1.00 0.00 C ATOM 789 CE1 PHE A 50 9.465 8.568 -1.364 1.00 0.00 C ATOM 790 CE2 PHE A 50 10.354 6.384 -0.989 1.00 0.00 C ATOM 791 CZ PHE A 50 9.793 7.542 -0.497 1.00 0.00 C ATOM 0 H PHE A 50 7.867 7.998 -4.760 1.00 0.00 H new ATOM 0 HA PHE A 50 9.644 6.518 -6.609 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.298 6.359 -4.868 1.00 0.00 H new ATOM 0 HB3 PHE A 50 10.923 8.054 -5.113 1.00 0.00 H new ATOM 0 HD1 PHE A 50 9.437 9.239 -3.395 1.00 0.00 H new ATOM 0 HD2 PHE A 50 11.027 5.338 -2.724 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.027 9.478 -0.981 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.613 5.581 -0.315 1.00 0.00 H new ATOM 0 HZ PHE A 50 9.610 7.648 0.562 1.00 0.00 H new ATOM 801 N ARG A 51 8.943 4.341 -5.579 1.00 0.00 N ATOM 802 CA ARG A 51 8.446 3.142 -5.027 1.00 0.00 C ATOM 803 C ARG A 51 9.462 2.576 -4.060 1.00 0.00 C ATOM 804 O ARG A 51 10.671 2.574 -4.331 1.00 0.00 O ATOM 805 CB ARG A 51 8.061 2.137 -6.107 1.00 0.00 C ATOM 806 CG ARG A 51 9.197 1.506 -6.904 1.00 0.00 C ATOM 807 CD ARG A 51 8.611 0.525 -7.893 1.00 0.00 C ATOM 808 NE ARG A 51 9.592 -0.289 -8.601 1.00 0.00 N ATOM 809 CZ ARG A 51 9.252 -1.337 -9.373 1.00 0.00 C ATOM 810 NH1 ARG A 51 7.965 -1.558 -9.665 1.00 0.00 N ATOM 811 NH2 ARG A 51 10.178 -2.136 -9.871 1.00 0.00 N ATOM 0 H ARG A 51 9.534 4.228 -6.403 1.00 0.00 H new ATOM 0 HA ARG A 51 7.529 3.360 -4.480 1.00 0.00 H new ATOM 0 HB2 ARG A 51 7.492 1.335 -5.636 1.00 0.00 H new ATOM 0 HB3 ARG A 51 7.391 2.634 -6.808 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.764 2.276 -7.427 1.00 0.00 H new ATOM 0 HG3 ARG A 51 9.891 0.998 -6.235 1.00 0.00 H new ATOM 0 HD2 ARG A 51 7.925 -0.136 -7.364 1.00 0.00 H new ATOM 0 HD3 ARG A 51 8.021 1.077 -8.625 1.00 0.00 H new ATOM 0 HE ARG A 51 10.580 -0.053 -8.507 1.00 0.00 H new ATOM 0 HH11 ARG A 51 7.245 -0.933 -9.303 1.00 0.00 H new ATOM 0 HH12 ARG A 51 7.704 -2.352 -10.250 1.00 0.00 H new ATOM 0 HH21 ARG A 51 11.163 -1.962 -9.672 1.00 0.00 H new ATOM 0 HH22 ARG A 51 9.908 -2.928 -10.455 1.00 0.00 H new ATOM 825 N HIS A 52 8.997 2.141 -2.937 1.00 0.00 N ATOM 826 CA HIS A 52 9.862 1.631 -1.910 1.00 0.00 C ATOM 827 C HIS A 52 9.206 0.416 -1.297 1.00 0.00 C ATOM 828 O HIS A 52 7.972 0.358 -1.231 1.00 0.00 O ATOM 829 CB HIS A 52 10.074 2.718 -0.840 1.00 0.00 C ATOM 830 CG HIS A 52 11.115 2.411 0.200 1.00 0.00 C ATOM 831 ND1 HIS A 52 10.867 1.667 1.327 1.00 0.00 N ATOM 832 CD2 HIS A 52 12.408 2.781 0.285 1.00 0.00 C ATOM 833 CE1 HIS A 52 11.946 1.598 2.056 1.00 0.00 C ATOM 834 NE2 HIS A 52 12.902 2.259 1.452 1.00 0.00 N ATOM 0 H HIS A 52 8.005 2.126 -2.699 1.00 0.00 H new ATOM 0 HA HIS A 52 10.831 1.354 -2.326 1.00 0.00 H new ATOM 0 HB2 HIS A 52 10.349 3.646 -1.340 1.00 0.00 H new ATOM 0 HB3 HIS A 52 9.124 2.897 -0.336 1.00 0.00 H new ATOM 0 HD1 HIS A 52 9.973 1.234 1.559 1.00 0.00 H new ATOM 0 HD2 HIS A 52 12.953 3.377 -0.432 1.00 0.00 H new ATOM 0 HE1 HIS A 52 12.036 1.082 3.000 1.00 0.00 H new ATOM 843 N LYS A 53 10.006 -0.554 -0.885 1.00 0.00 N ATOM 844 CA LYS A 53 9.483 -1.735 -0.235 1.00 0.00 C ATOM 845 C LYS A 53 8.835 -1.341 1.099 1.00 0.00 C ATOM 846 O LYS A 53 9.331 -0.462 1.816 1.00 0.00 O ATOM 847 CB LYS A 53 10.587 -2.797 0.014 1.00 0.00 C ATOM 848 CG LYS A 53 10.030 -4.077 0.635 1.00 0.00 C ATOM 849 CD LYS A 53 11.086 -5.051 1.127 1.00 0.00 C ATOM 850 CE LYS A 53 10.394 -6.212 1.846 1.00 0.00 C ATOM 851 NZ LYS A 53 11.327 -7.194 2.441 1.00 0.00 N ATOM 0 H LYS A 53 11.020 -0.543 -0.991 1.00 0.00 H new ATOM 0 HA LYS A 53 8.740 -2.179 -0.897 1.00 0.00 H new ATOM 0 HB2 LYS A 53 11.077 -3.037 -0.930 1.00 0.00 H new ATOM 0 HB3 LYS A 53 11.349 -2.379 0.671 1.00 0.00 H new ATOM 0 HG2 LYS A 53 9.384 -3.809 1.471 1.00 0.00 H new ATOM 0 HG3 LYS A 53 9.405 -4.581 -0.102 1.00 0.00 H new ATOM 0 HD2 LYS A 53 11.674 -5.424 0.289 1.00 0.00 H new ATOM 0 HD3 LYS A 53 11.777 -4.548 1.803 1.00 0.00 H new ATOM 0 HE2 LYS A 53 9.756 -5.810 2.633 1.00 0.00 H new ATOM 0 HE3 LYS A 53 9.743 -6.727 1.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 11.004 -7.445 3.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 11.355 -8.049 1.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 12.279 -6.779 2.495 1.00 0.00 H new ATOM 865 N LEU A 54 7.741 -1.952 1.394 1.00 0.00 N ATOM 866 CA LEU A 54 7.027 -1.730 2.617 1.00 0.00 C ATOM 867 C LEU A 54 7.457 -2.833 3.586 1.00 0.00 C ATOM 868 O LEU A 54 8.255 -3.706 3.210 1.00 0.00 O ATOM 869 CB LEU A 54 5.516 -1.860 2.359 1.00 0.00 C ATOM 870 CG LEU A 54 4.955 -1.109 1.159 1.00 0.00 C ATOM 871 CD1 LEU A 54 3.479 -1.412 0.981 1.00 0.00 C ATOM 872 CD2 LEU A 54 5.166 0.372 1.331 1.00 0.00 C ATOM 0 H LEU A 54 7.301 -2.638 0.781 1.00 0.00 H new ATOM 0 HA LEU A 54 7.237 -0.738 3.017 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.282 -2.918 2.237 1.00 0.00 H new ATOM 0 HB3 LEU A 54 4.989 -1.518 3.250 1.00 0.00 H new ATOM 0 HG LEU A 54 5.484 -1.440 0.265 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.097 -0.866 0.119 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.344 -2.482 0.822 1.00 0.00 H new ATOM 0 HD13 LEU A 54 2.934 -1.106 1.874 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.761 0.900 0.467 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.657 0.710 2.234 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.233 0.580 1.416 1.00 0.00 H new ATOM 884 N PRO A 55 7.001 -2.818 4.831 1.00 0.00 N ATOM 885 CA PRO A 55 7.255 -3.911 5.747 1.00 0.00 C ATOM 886 C PRO A 55 6.512 -5.152 5.251 1.00 0.00 C ATOM 887 O PRO A 55 5.375 -5.054 4.772 1.00 0.00 O ATOM 888 CB PRO A 55 6.688 -3.398 7.079 1.00 0.00 C ATOM 889 CG PRO A 55 6.605 -1.921 6.891 1.00 0.00 C ATOM 890 CD PRO A 55 6.227 -1.758 5.468 1.00 0.00 C ATOM 0 HA PRO A 55 8.304 -4.193 5.838 1.00 0.00 H new ATOM 0 HB2 PRO A 55 5.709 -3.829 7.289 1.00 0.00 H new ATOM 0 HB3 PRO A 55 7.337 -3.658 7.915 1.00 0.00 H new ATOM 0 HG2 PRO A 55 5.863 -1.476 7.554 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.557 -1.437 7.108 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.156 -1.884 5.312 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.491 -0.772 5.085 1.00 0.00 H new ATOM 898 N ASP A 56 7.139 -6.301 5.352 1.00 0.00 N ATOM 899 CA ASP A 56 6.581 -7.554 4.805 1.00 0.00 C ATOM 900 C ASP A 56 5.264 -7.935 5.463 1.00 0.00 C ATOM 901 O ASP A 56 4.441 -8.640 4.876 1.00 0.00 O ATOM 902 CB ASP A 56 7.571 -8.723 4.931 1.00 0.00 C ATOM 903 CG ASP A 56 8.844 -8.552 4.127 1.00 0.00 C ATOM 904 OD1 ASP A 56 9.798 -7.930 4.631 1.00 0.00 O ATOM 905 OD2 ASP A 56 8.938 -9.049 3.006 1.00 0.00 O ATOM 0 H ASP A 56 8.044 -6.412 5.809 1.00 0.00 H new ATOM 0 HA ASP A 56 6.395 -7.360 3.749 1.00 0.00 H new ATOM 0 HB2 ASP A 56 7.833 -8.850 5.981 1.00 0.00 H new ATOM 0 HB3 ASP A 56 7.075 -9.640 4.613 1.00 0.00 H new ATOM 910 N ASP A 57 5.046 -7.465 6.664 1.00 0.00 N ATOM 911 CA ASP A 57 3.831 -7.791 7.395 1.00 0.00 C ATOM 912 C ASP A 57 2.894 -6.594 7.487 1.00 0.00 C ATOM 913 O ASP A 57 1.947 -6.595 8.270 1.00 0.00 O ATOM 914 CB ASP A 57 4.152 -8.356 8.786 1.00 0.00 C ATOM 915 CG ASP A 57 4.897 -9.674 8.723 1.00 0.00 C ATOM 916 OD1 ASP A 57 4.258 -10.732 8.505 1.00 0.00 O ATOM 917 OD2 ASP A 57 6.152 -9.684 8.854 1.00 0.00 O ATOM 0 H ASP A 57 5.691 -6.853 7.165 1.00 0.00 H new ATOM 0 HA ASP A 57 3.312 -8.568 6.834 1.00 0.00 H new ATOM 0 HB2 ASP A 57 4.750 -7.631 9.339 1.00 0.00 H new ATOM 0 HB3 ASP A 57 3.224 -8.494 9.341 1.00 0.00 H new ATOM 922 N TYR A 58 3.150 -5.582 6.664 1.00 0.00 N ATOM 923 CA TYR A 58 2.290 -4.400 6.574 1.00 0.00 C ATOM 924 C TYR A 58 0.945 -4.793 5.940 1.00 0.00 C ATOM 925 O TYR A 58 0.923 -5.444 4.886 1.00 0.00 O ATOM 926 CB TYR A 58 3.016 -3.317 5.760 1.00 0.00 C ATOM 927 CG TYR A 58 2.231 -2.067 5.413 1.00 0.00 C ATOM 928 CD1 TYR A 58 2.009 -1.059 6.343 1.00 0.00 C ATOM 929 CD2 TYR A 58 1.728 -1.896 4.135 1.00 0.00 C ATOM 930 CE1 TYR A 58 1.300 0.081 5.999 1.00 0.00 C ATOM 931 CE2 TYR A 58 1.026 -0.767 3.786 1.00 0.00 C ATOM 932 CZ TYR A 58 0.815 0.216 4.712 1.00 0.00 C ATOM 933 OH TYR A 58 0.099 1.334 4.352 1.00 0.00 O ATOM 0 H TYR A 58 3.957 -5.555 6.041 1.00 0.00 H new ATOM 0 HA TYR A 58 2.082 -3.997 7.565 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.904 -3.015 6.316 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.361 -3.768 4.830 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.394 -1.165 7.347 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.891 -2.666 3.396 1.00 0.00 H new ATOM 0 HE1 TYR A 58 1.128 0.857 6.730 1.00 0.00 H new ATOM 0 HE2 TYR A 58 0.642 -0.657 2.783 1.00 0.00 H new ATOM 0 HH TYR A 58 0.474 2.121 4.799 1.00 0.00 H new ATOM 943 N PRO A 59 -0.174 -4.431 6.586 1.00 0.00 N ATOM 944 CA PRO A 59 -1.522 -4.832 6.155 1.00 0.00 C ATOM 945 C PRO A 59 -1.973 -4.246 4.814 1.00 0.00 C ATOM 946 O PRO A 59 -2.240 -3.030 4.695 1.00 0.00 O ATOM 947 CB PRO A 59 -2.431 -4.342 7.289 1.00 0.00 C ATOM 948 CG PRO A 59 -1.671 -3.239 7.936 1.00 0.00 C ATOM 949 CD PRO A 59 -0.221 -3.606 7.810 1.00 0.00 C ATOM 0 HA PRO A 59 -1.554 -5.908 5.982 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -3.388 -3.990 6.905 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.646 -5.142 7.997 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -1.876 -2.286 7.449 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -1.956 -3.130 8.982 1.00 0.00 H new ATOM 0 HD2 PRO A 59 0.410 -2.721 7.721 1.00 0.00 H new ATOM 0 HD3 PRO A 59 0.129 -4.161 8.681 1.00 0.00 H new ATOM 957 N ILE A 60 -2.020 -5.111 3.813 1.00 0.00 N ATOM 958 CA ILE A 60 -2.541 -4.802 2.500 1.00 0.00 C ATOM 959 C ILE A 60 -3.279 -6.035 2.001 1.00 0.00 C ATOM 960 O ILE A 60 -4.479 -5.951 1.713 1.00 0.00 O ATOM 961 CB ILE A 60 -1.467 -4.338 1.438 1.00 0.00 C ATOM 962 CG1 ILE A 60 -0.403 -5.408 1.150 1.00 0.00 C ATOM 963 CG2 ILE A 60 -0.800 -3.047 1.868 1.00 0.00 C ATOM 964 CD1 ILE A 60 0.546 -5.033 0.028 1.00 0.00 C ATOM 965 OXT ILE A 60 -2.683 -7.130 2.021 1.00 0.00 O ATOM 0 H ILE A 60 -1.687 -6.071 3.898 1.00 0.00 H new ATOM 0 HA ILE A 60 -3.197 -3.938 2.609 1.00 0.00 H new ATOM 0 HB ILE A 60 -2.014 -4.171 0.510 1.00 0.00 H new ATOM 0 HG12 ILE A 60 0.174 -5.589 2.057 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -0.900 -6.344 0.897 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.065 -2.750 1.119 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -1.552 -2.265 1.968 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -0.302 -3.196 2.826 1.00 0.00 H new ATOM 0 HD11 ILE A 60 1.270 -5.835 -0.120 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -0.020 -4.881 -0.891 1.00 0.00 H new ATOM 0 HD13 ILE A 60 1.071 -4.114 0.287 1.00 0.00 H new