USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 370 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 10 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00313) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 13 LYS NZ :NH3+ -126:sc= -0.0937 (180deg=-0.308) USER MOD Single : A 18 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.014) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 TYR OH : rot 131:sc= 0.0198 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.346 X(o=-0.35,f=-0.091) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 73:sc= 0.917 USER MOD Single : A 46 LYS NZ :NH3+ -125:sc= 0.0189 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 76:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 145 N LEU A 9 3.707 4.872 0.972 1.00 0.00 N ATOM 146 CA LEU A 9 4.206 3.588 0.502 1.00 0.00 C ATOM 147 C LEU A 9 4.894 2.817 1.630 1.00 0.00 C ATOM 148 O LEU A 9 4.701 1.610 1.773 1.00 0.00 O ATOM 149 CB LEU A 9 5.165 3.838 -0.675 1.00 0.00 C ATOM 150 CG LEU A 9 6.376 2.907 -0.801 1.00 0.00 C ATOM 151 CD1 LEU A 9 7.439 3.279 0.215 1.00 0.00 C ATOM 152 CD2 LEU A 9 5.965 1.448 -0.646 1.00 0.00 C ATOM 0 HA LEU A 9 3.373 2.971 0.165 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.590 3.772 -1.599 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.532 4.862 -0.600 1.00 0.00 H new ATOM 0 HG LEU A 9 6.796 3.030 -1.799 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.292 2.608 0.112 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.762 4.306 0.044 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.028 3.191 1.221 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.844 0.810 -0.740 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.512 1.300 0.334 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.244 1.189 -1.421 1.00 0.00 H new ATOM 164 N LYS A 10 5.696 3.520 2.420 1.00 0.00 N ATOM 165 CA LYS A 10 6.419 2.898 3.525 1.00 0.00 C ATOM 166 C LYS A 10 5.479 2.103 4.421 1.00 0.00 C ATOM 167 O LYS A 10 5.836 1.040 4.927 1.00 0.00 O ATOM 168 CB LYS A 10 7.146 3.964 4.350 1.00 0.00 C ATOM 169 CG LYS A 10 8.311 3.417 5.159 1.00 0.00 C ATOM 170 CD LYS A 10 8.186 3.765 6.635 1.00 0.00 C ATOM 171 CE LYS A 10 9.252 4.762 7.065 1.00 0.00 C ATOM 172 NZ LYS A 10 9.094 6.074 6.380 1.00 0.00 N ATOM 0 H LYS A 10 5.863 4.521 2.317 1.00 0.00 H new ATOM 0 HA LYS A 10 7.150 2.210 3.101 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.513 4.742 3.681 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.434 4.436 5.027 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.357 2.334 5.043 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.246 3.819 4.768 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.198 4.181 6.829 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.273 2.858 7.233 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.199 4.907 8.144 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.239 4.355 6.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.829 6.730 6.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.187 5.943 5.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.156 6.467 6.595 1.00 0.00 H new ATOM 186 N GLN A 11 4.274 2.627 4.615 1.00 0.00 N ATOM 187 CA GLN A 11 3.283 1.967 5.455 1.00 0.00 C ATOM 188 C GLN A 11 2.451 0.977 4.649 1.00 0.00 C ATOM 189 O GLN A 11 1.990 -0.036 5.176 1.00 0.00 O ATOM 190 CB GLN A 11 2.375 3.011 6.109 1.00 0.00 C ATOM 191 CG GLN A 11 2.124 2.755 7.584 1.00 0.00 C ATOM 192 CD GLN A 11 0.677 2.987 7.974 1.00 0.00 C ATOM 193 OE1 GLN A 11 -0.239 2.434 7.375 1.00 0.00 O ATOM 194 NE2 GLN A 11 0.466 3.815 8.989 1.00 0.00 N ATOM 0 H GLN A 11 3.961 3.506 4.202 1.00 0.00 H new ATOM 0 HA GLN A 11 3.809 1.411 6.231 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.824 3.997 5.991 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.420 3.031 5.584 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.402 1.729 7.824 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.766 3.406 8.177 1.00 0.00 H new ATOM 0 HE21 GLN A 11 1.256 4.255 9.461 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.486 4.012 9.297 1.00 0.00 H new ATOM 203 N ALA A 12 2.268 1.271 3.370 1.00 0.00 N ATOM 204 CA ALA A 12 1.500 0.400 2.495 1.00 0.00 C ATOM 205 C ALA A 12 2.181 -0.956 2.371 1.00 0.00 C ATOM 206 O ALA A 12 1.520 -1.992 2.310 1.00 0.00 O ATOM 207 CB ALA A 12 1.326 1.043 1.127 1.00 0.00 C ATOM 0 H ALA A 12 2.641 2.105 2.916 1.00 0.00 H new ATOM 0 HA ALA A 12 0.512 0.250 2.930 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.749 0.379 0.483 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.799 1.991 1.235 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.305 1.220 0.681 1.00 0.00 H new ATOM 213 N LYS A 13 3.510 -0.939 2.339 1.00 0.00 N ATOM 214 CA LYS A 13 4.280 -2.172 2.229 1.00 0.00 C ATOM 215 C LYS A 13 4.503 -2.801 3.603 1.00 0.00 C ATOM 216 O LYS A 13 4.453 -4.021 3.742 1.00 0.00 O ATOM 217 CB LYS A 13 5.603 -1.934 1.480 1.00 0.00 C ATOM 218 CG LYS A 13 6.825 -1.663 2.352 1.00 0.00 C ATOM 219 CD LYS A 13 7.293 -0.230 2.187 1.00 0.00 C ATOM 220 CE LYS A 13 8.442 0.098 3.128 1.00 0.00 C ATOM 221 NZ LYS A 13 9.410 1.046 2.514 1.00 0.00 N ATOM 0 H LYS A 13 4.073 -0.090 2.387 1.00 0.00 H new ATOM 0 HA LYS A 13 3.703 -2.884 1.639 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.809 -2.807 0.861 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.468 -1.089 0.805 1.00 0.00 H new ATOM 0 HG2 LYS A 13 6.582 -1.853 3.397 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.630 -2.347 2.082 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.608 -0.066 1.157 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.462 0.449 2.377 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.046 0.529 4.048 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.959 -0.821 3.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 10.367 0.642 2.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.151 1.212 1.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 9.390 1.947 3.032 1.00 0.00 H new ATOM 235 N GLU A 14 4.728 -1.968 4.620 1.00 0.00 N ATOM 236 CA GLU A 14 4.932 -2.476 5.973 1.00 0.00 C ATOM 237 C GLU A 14 3.732 -3.327 6.380 1.00 0.00 C ATOM 238 O GLU A 14 3.880 -4.443 6.884 1.00 0.00 O ATOM 239 CB GLU A 14 5.168 -1.319 6.961 1.00 0.00 C ATOM 240 CG GLU A 14 3.916 -0.795 7.656 1.00 0.00 C ATOM 241 CD GLU A 14 3.470 -1.678 8.806 1.00 0.00 C ATOM 242 OE1 GLU A 14 4.205 -1.755 9.812 1.00 0.00 O ATOM 243 OE2 GLU A 14 2.388 -2.292 8.699 1.00 0.00 O ATOM 0 H GLU A 14 4.773 -0.953 4.533 1.00 0.00 H new ATOM 0 HA GLU A 14 5.824 -3.102 5.995 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.875 -1.650 7.722 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.639 -0.495 6.425 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.107 0.211 8.029 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.108 -0.717 6.929 1.00 0.00 H new ATOM 250 N GLU A 15 2.542 -2.801 6.108 1.00 0.00 N ATOM 251 CA GLU A 15 1.313 -3.518 6.397 1.00 0.00 C ATOM 252 C GLU A 15 1.215 -4.717 5.472 1.00 0.00 C ATOM 253 O GLU A 15 0.701 -5.771 5.844 1.00 0.00 O ATOM 254 CB GLU A 15 0.103 -2.608 6.192 1.00 0.00 C ATOM 255 CG GLU A 15 -1.215 -3.258 6.578 1.00 0.00 C ATOM 256 CD GLU A 15 -1.663 -2.883 7.976 1.00 0.00 C ATOM 257 OE1 GLU A 15 -2.247 -1.790 8.139 1.00 0.00 O ATOM 258 OE2 GLU A 15 -1.434 -3.682 8.909 1.00 0.00 O ATOM 0 H GLU A 15 2.407 -1.881 5.688 1.00 0.00 H new ATOM 0 HA GLU A 15 1.324 -3.848 7.436 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.237 -1.700 6.780 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.058 -2.307 5.145 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.984 -2.964 5.863 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.115 -4.341 6.511 1.00 0.00 H new ATOM 265 N ALA A 16 1.732 -4.539 4.260 1.00 0.00 N ATOM 266 CA ALA A 16 1.724 -5.593 3.267 1.00 0.00 C ATOM 267 C ALA A 16 2.618 -6.742 3.709 1.00 0.00 C ATOM 268 O ALA A 16 2.290 -7.910 3.503 1.00 0.00 O ATOM 269 CB ALA A 16 2.169 -5.050 1.921 1.00 0.00 C ATOM 0 H ALA A 16 2.162 -3.669 3.947 1.00 0.00 H new ATOM 0 HA ALA A 16 0.707 -5.972 3.164 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.159 -5.852 1.183 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.490 -4.258 1.605 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.179 -4.649 2.006 1.00 0.00 H new ATOM 275 N ILE A 17 3.743 -6.407 4.343 1.00 0.00 N ATOM 276 CA ILE A 17 4.661 -7.424 4.835 1.00 0.00 C ATOM 277 C ILE A 17 3.925 -8.324 5.815 1.00 0.00 C ATOM 278 O ILE A 17 3.967 -9.549 5.706 1.00 0.00 O ATOM 279 CB ILE A 17 5.896 -6.798 5.526 1.00 0.00 C ATOM 280 CG1 ILE A 17 6.759 -6.057 4.505 1.00 0.00 C ATOM 281 CG2 ILE A 17 6.718 -7.866 6.235 1.00 0.00 C ATOM 282 CD1 ILE A 17 7.289 -6.948 3.401 1.00 0.00 C ATOM 0 H ILE A 17 4.035 -5.447 4.525 1.00 0.00 H new ATOM 0 HA ILE A 17 5.019 -8.002 3.983 1.00 0.00 H new ATOM 0 HB ILE A 17 5.544 -6.085 6.271 1.00 0.00 H new ATOM 0 HG12 ILE A 17 6.173 -5.252 4.061 1.00 0.00 H new ATOM 0 HG13 ILE A 17 7.599 -5.592 5.021 1.00 0.00 H new ATOM 0 HG21 ILE A 17 7.581 -7.403 6.714 1.00 0.00 H new ATOM 0 HG22 ILE A 17 6.104 -8.356 6.990 1.00 0.00 H new ATOM 0 HG23 ILE A 17 7.058 -8.605 5.509 1.00 0.00 H new ATOM 0 HD11 ILE A 17 7.892 -6.355 2.713 1.00 0.00 H new ATOM 0 HD12 ILE A 17 7.903 -7.738 3.834 1.00 0.00 H new ATOM 0 HD13 ILE A 17 6.454 -7.393 2.860 1.00 0.00 H new ATOM 294 N LYS A 18 3.221 -7.700 6.754 1.00 0.00 N ATOM 295 CA LYS A 18 2.443 -8.440 7.736 1.00 0.00 C ATOM 296 C LYS A 18 1.366 -9.259 7.028 1.00 0.00 C ATOM 297 O LYS A 18 1.004 -10.350 7.469 1.00 0.00 O ATOM 298 CB LYS A 18 1.800 -7.480 8.739 1.00 0.00 C ATOM 299 CG LYS A 18 2.810 -6.638 9.506 1.00 0.00 C ATOM 300 CD LYS A 18 2.894 -7.052 10.968 1.00 0.00 C ATOM 301 CE LYS A 18 4.304 -7.473 11.350 1.00 0.00 C ATOM 302 NZ LYS A 18 4.670 -8.790 10.761 1.00 0.00 N ATOM 0 H LYS A 18 3.174 -6.686 6.854 1.00 0.00 H new ATOM 0 HA LYS A 18 3.107 -9.113 8.278 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.115 -6.818 8.209 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.204 -8.054 9.448 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.792 -6.736 9.043 1.00 0.00 H new ATOM 0 HG3 LYS A 18 2.531 -5.586 9.441 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.577 -6.223 11.600 1.00 0.00 H new ATOM 0 HD3 LYS A 18 2.205 -7.876 11.154 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.012 -6.716 11.014 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.385 -7.526 12.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.619 -9.064 11.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.980 -9.508 11.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.667 -8.719 9.723 1.00 0.00 H new ATOM 316 N GLU A 19 0.866 -8.715 5.922 1.00 0.00 N ATOM 317 CA GLU A 19 -0.168 -9.372 5.128 1.00 0.00 C ATOM 318 C GLU A 19 0.325 -10.710 4.585 1.00 0.00 C ATOM 319 O GLU A 19 -0.330 -11.738 4.758 1.00 0.00 O ATOM 320 CB GLU A 19 -0.583 -8.461 3.965 1.00 0.00 C ATOM 321 CG GLU A 19 -2.018 -7.968 4.046 1.00 0.00 C ATOM 322 CD GLU A 19 -2.234 -6.981 5.177 1.00 0.00 C ATOM 323 OE1 GLU A 19 -2.118 -7.390 6.351 1.00 0.00 O ATOM 324 OE2 GLU A 19 -2.517 -5.800 4.888 1.00 0.00 O ATOM 0 H GLU A 19 1.164 -7.812 5.553 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.027 -9.560 5.772 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.085 -7.600 3.936 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.448 -9.001 3.028 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.290 -7.497 3.101 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.684 -8.820 4.181 1.00 0.00 H new ATOM 331 N LEU A 20 1.477 -10.691 3.924 1.00 0.00 N ATOM 332 CA LEU A 20 2.044 -11.908 3.353 1.00 0.00 C ATOM 333 C LEU A 20 2.674 -12.777 4.437 1.00 0.00 C ATOM 334 O LEU A 20 2.624 -14.005 4.366 1.00 0.00 O ATOM 335 CB LEU A 20 3.084 -11.567 2.281 1.00 0.00 C ATOM 336 CG LEU A 20 3.129 -12.526 1.081 1.00 0.00 C ATOM 337 CD1 LEU A 20 2.700 -11.809 -0.186 1.00 0.00 C ATOM 338 CD2 LEU A 20 4.524 -13.112 0.917 1.00 0.00 C ATOM 0 H LEU A 20 2.035 -9.851 3.770 1.00 0.00 H new ATOM 0 HA LEU A 20 1.233 -12.470 2.889 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.886 -10.560 1.913 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.069 -11.548 2.747 1.00 0.00 H new ATOM 0 HG LEU A 20 2.433 -13.344 1.267 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.737 -12.502 -1.027 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.682 -11.437 -0.067 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.372 -10.972 -0.376 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.536 -13.789 0.062 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.240 -12.307 0.753 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.796 -13.661 1.818 1.00 0.00 H new ATOM 350 N VAL A 21 3.263 -12.137 5.445 1.00 0.00 N ATOM 351 CA VAL A 21 3.889 -12.866 6.542 1.00 0.00 C ATOM 352 C VAL A 21 2.849 -13.671 7.304 1.00 0.00 C ATOM 353 O VAL A 21 3.143 -14.740 7.838 1.00 0.00 O ATOM 354 CB VAL A 21 4.625 -11.917 7.514 1.00 0.00 C ATOM 355 CG1 VAL A 21 5.139 -12.676 8.731 1.00 0.00 C ATOM 356 CG2 VAL A 21 5.769 -11.209 6.802 1.00 0.00 C ATOM 0 H VAL A 21 3.319 -11.122 5.524 1.00 0.00 H new ATOM 0 HA VAL A 21 4.625 -13.541 6.105 1.00 0.00 H new ATOM 0 HB VAL A 21 3.914 -11.166 7.860 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.653 -11.986 9.400 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.300 -13.133 9.256 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.832 -13.453 8.409 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.277 -10.544 7.501 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.476 -11.948 6.425 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.374 -10.627 5.969 1.00 0.00 H new ATOM 366 N ASP A 22 1.627 -13.156 7.341 1.00 0.00 N ATOM 367 CA ASP A 22 0.544 -13.834 8.030 1.00 0.00 C ATOM 368 C ASP A 22 -0.206 -14.751 7.070 1.00 0.00 C ATOM 369 O ASP A 22 -0.677 -15.820 7.457 1.00 0.00 O ATOM 370 CB ASP A 22 -0.419 -12.820 8.650 1.00 0.00 C ATOM 371 CG ASP A 22 0.025 -12.371 10.029 1.00 0.00 C ATOM 372 OD1 ASP A 22 0.440 -13.234 10.830 1.00 0.00 O ATOM 373 OD2 ASP A 22 -0.043 -11.155 10.307 1.00 0.00 O ATOM 0 H ASP A 22 1.364 -12.273 6.902 1.00 0.00 H new ATOM 0 HA ASP A 22 0.973 -14.438 8.829 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.499 -11.952 7.996 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.414 -13.261 8.717 1.00 0.00 H new ATOM 378 N ALA A 23 -0.308 -14.328 5.812 1.00 0.00 N ATOM 379 CA ALA A 23 -0.997 -15.116 4.798 1.00 0.00 C ATOM 380 C ALA A 23 -0.105 -16.239 4.265 1.00 0.00 C ATOM 381 O ALA A 23 -0.588 -17.171 3.627 1.00 0.00 O ATOM 382 CB ALA A 23 -1.456 -14.221 3.658 1.00 0.00 C ATOM 0 H ALA A 23 0.077 -13.446 5.473 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.870 -15.574 5.264 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.969 -14.822 2.907 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.137 -13.462 4.043 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.591 -13.736 3.205 1.00 0.00 H new ATOM 388 N GLY A 24 1.197 -16.145 4.540 1.00 0.00 N ATOM 389 CA GLY A 24 2.140 -17.161 4.094 1.00 0.00 C ATOM 390 C GLY A 24 1.954 -17.558 2.635 1.00 0.00 C ATOM 391 O GLY A 24 1.048 -18.324 2.311 1.00 0.00 O ATOM 0 H GLY A 24 1.617 -15.379 5.067 1.00 0.00 H new ATOM 0 HA2 GLY A 24 3.156 -16.791 4.236 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.033 -18.046 4.721 1.00 0.00 H new ATOM 395 N ILE A 25 2.819 -17.051 1.754 1.00 0.00 N ATOM 396 CA ILE A 25 2.736 -17.377 0.330 1.00 0.00 C ATOM 397 C ILE A 25 3.931 -16.816 -0.439 1.00 0.00 C ATOM 398 O ILE A 25 4.876 -16.303 0.160 1.00 0.00 O ATOM 399 CB ILE A 25 1.421 -16.866 -0.315 1.00 0.00 C ATOM 400 CG1 ILE A 25 0.924 -15.584 0.366 1.00 0.00 C ATOM 401 CG2 ILE A 25 0.353 -17.948 -0.259 1.00 0.00 C ATOM 402 CD1 ILE A 25 -0.377 -15.059 -0.203 1.00 0.00 C ATOM 0 H ILE A 25 3.580 -16.417 2.000 1.00 0.00 H new ATOM 0 HA ILE A 25 2.746 -18.465 0.266 1.00 0.00 H new ATOM 0 HB ILE A 25 1.628 -16.627 -1.358 1.00 0.00 H new ATOM 0 HG12 ILE A 25 0.794 -15.776 1.431 1.00 0.00 H new ATOM 0 HG13 ILE A 25 1.689 -14.813 0.272 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -0.565 -17.577 -0.715 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.698 -18.828 -0.802 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.160 -18.215 0.780 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -0.666 -14.152 0.327 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -0.247 -14.835 -1.262 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -1.156 -15.812 -0.085 1.00 0.00 H new ATOM 414 N ALA A 26 3.889 -16.937 -1.769 1.00 0.00 N ATOM 415 CA ALA A 26 4.968 -16.462 -2.639 1.00 0.00 C ATOM 416 C ALA A 26 5.587 -15.166 -2.132 1.00 0.00 C ATOM 417 O ALA A 26 5.091 -14.076 -2.418 1.00 0.00 O ATOM 418 CB ALA A 26 4.458 -16.271 -4.062 1.00 0.00 C ATOM 0 H ALA A 26 3.110 -17.365 -2.270 1.00 0.00 H new ATOM 0 HA ALA A 26 5.746 -17.225 -2.630 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.271 -15.918 -4.696 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.085 -17.221 -4.445 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.652 -15.537 -4.064 1.00 0.00 H new ATOM 424 N GLU A 27 6.678 -15.292 -1.386 1.00 0.00 N ATOM 425 CA GLU A 27 7.371 -14.129 -0.850 1.00 0.00 C ATOM 426 C GLU A 27 7.722 -13.149 -1.964 1.00 0.00 C ATOM 427 O GLU A 27 7.864 -11.952 -1.730 1.00 0.00 O ATOM 428 CB GLU A 27 8.637 -14.554 -0.102 1.00 0.00 C ATOM 429 CG GLU A 27 9.641 -15.294 -0.972 1.00 0.00 C ATOM 430 CD GLU A 27 10.216 -16.518 -0.285 1.00 0.00 C ATOM 431 OE1 GLU A 27 9.491 -17.528 -0.165 1.00 0.00 O ATOM 432 OE2 GLU A 27 11.392 -16.466 0.133 1.00 0.00 O ATOM 0 H GLU A 27 7.101 -16.187 -1.139 1.00 0.00 H new ATOM 0 HA GLU A 27 6.702 -13.630 -0.148 1.00 0.00 H new ATOM 0 HB2 GLU A 27 9.115 -13.669 0.317 1.00 0.00 H new ATOM 0 HB3 GLU A 27 8.356 -15.192 0.736 1.00 0.00 H new ATOM 0 HG2 GLU A 27 9.158 -15.596 -1.901 1.00 0.00 H new ATOM 0 HG3 GLU A 27 10.452 -14.617 -1.240 1.00 0.00 H new ATOM 439 N LYS A 28 7.852 -13.672 -3.181 1.00 0.00 N ATOM 440 CA LYS A 28 8.172 -12.850 -4.350 1.00 0.00 C ATOM 441 C LYS A 28 7.331 -11.570 -4.355 1.00 0.00 C ATOM 442 O LYS A 28 7.851 -10.462 -4.547 1.00 0.00 O ATOM 443 CB LYS A 28 7.936 -13.669 -5.635 1.00 0.00 C ATOM 444 CG LYS A 28 7.626 -12.847 -6.880 1.00 0.00 C ATOM 445 CD LYS A 28 8.862 -12.653 -7.744 1.00 0.00 C ATOM 446 CE LYS A 28 8.528 -12.728 -9.226 1.00 0.00 C ATOM 447 NZ LYS A 28 9.120 -11.594 -9.987 1.00 0.00 N ATOM 0 H LYS A 28 7.741 -14.665 -3.386 1.00 0.00 H new ATOM 0 HA LYS A 28 9.221 -12.557 -4.306 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.822 -14.273 -5.829 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.111 -14.360 -5.460 1.00 0.00 H new ATOM 0 HG2 LYS A 28 6.849 -13.344 -7.461 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.231 -11.875 -6.586 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.314 -11.687 -7.521 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.601 -13.415 -7.498 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.895 -13.670 -9.634 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.446 -12.726 -9.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.869 -11.682 -10.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.750 -10.696 -9.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 10.155 -11.611 -9.886 1.00 0.00 H new ATOM 461 N TYR A 29 6.032 -11.723 -4.132 1.00 0.00 N ATOM 462 CA TYR A 29 5.146 -10.574 -4.108 1.00 0.00 C ATOM 463 C TYR A 29 5.519 -9.650 -2.954 1.00 0.00 C ATOM 464 O TYR A 29 5.373 -8.428 -3.040 1.00 0.00 O ATOM 465 CB TYR A 29 3.687 -11.007 -4.015 1.00 0.00 C ATOM 466 CG TYR A 29 2.966 -10.935 -5.341 1.00 0.00 C ATOM 467 CD1 TYR A 29 3.097 -11.950 -6.281 1.00 0.00 C ATOM 468 CD2 TYR A 29 2.160 -9.849 -5.659 1.00 0.00 C ATOM 469 CE1 TYR A 29 2.444 -11.885 -7.497 1.00 0.00 C ATOM 470 CE2 TYR A 29 1.503 -9.777 -6.872 1.00 0.00 C ATOM 471 CZ TYR A 29 1.648 -10.798 -7.788 1.00 0.00 C ATOM 472 OH TYR A 29 0.997 -10.729 -8.998 1.00 0.00 O ATOM 0 H TYR A 29 5.576 -12.620 -3.967 1.00 0.00 H new ATOM 0 HA TYR A 29 5.265 -10.026 -5.043 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.640 -12.028 -3.637 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.171 -10.375 -3.292 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.719 -12.804 -6.057 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.045 -9.047 -4.945 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.557 -12.683 -8.216 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.879 -8.926 -7.102 1.00 0.00 H new ATOM 0 HH TYR A 29 0.054 -10.508 -8.850 1.00 0.00 H new ATOM 482 N ILE A 30 6.042 -10.240 -1.886 1.00 0.00 N ATOM 483 CA ILE A 30 6.480 -9.468 -0.737 1.00 0.00 C ATOM 484 C ILE A 30 7.583 -8.506 -1.164 1.00 0.00 C ATOM 485 O ILE A 30 7.779 -7.455 -0.559 1.00 0.00 O ATOM 486 CB ILE A 30 6.975 -10.386 0.414 1.00 0.00 C ATOM 487 CG1 ILE A 30 6.416 -9.900 1.751 1.00 0.00 C ATOM 488 CG2 ILE A 30 8.499 -10.454 0.470 1.00 0.00 C ATOM 489 CD1 ILE A 30 6.825 -10.763 2.927 1.00 0.00 C ATOM 0 H ILE A 30 6.172 -11.248 -1.795 1.00 0.00 H new ATOM 0 HA ILE A 30 5.629 -8.903 -0.357 1.00 0.00 H new ATOM 0 HB ILE A 30 6.609 -11.393 0.215 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.752 -8.878 1.926 1.00 0.00 H new ATOM 0 HG13 ILE A 30 5.328 -9.872 1.692 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.804 -11.106 1.288 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.880 -10.850 -0.471 1.00 0.00 H new ATOM 0 HG23 ILE A 30 8.902 -9.454 0.633 1.00 0.00 H new ATOM 0 HD11 ILE A 30 6.393 -10.359 3.842 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.465 -11.781 2.774 1.00 0.00 H new ATOM 0 HD13 ILE A 30 7.912 -10.771 3.012 1.00 0.00 H new ATOM 501 N LYS A 31 8.299 -8.881 -2.225 1.00 0.00 N ATOM 502 CA LYS A 31 9.376 -8.056 -2.749 1.00 0.00 C ATOM 503 C LYS A 31 8.814 -6.874 -3.532 1.00 0.00 C ATOM 504 O LYS A 31 9.355 -5.772 -3.461 1.00 0.00 O ATOM 505 CB LYS A 31 10.316 -8.882 -3.634 1.00 0.00 C ATOM 506 CG LYS A 31 11.438 -8.065 -4.257 1.00 0.00 C ATOM 507 CD LYS A 31 12.740 -8.223 -3.486 1.00 0.00 C ATOM 508 CE LYS A 31 13.916 -8.458 -4.421 1.00 0.00 C ATOM 509 NZ LYS A 31 13.914 -9.837 -4.981 1.00 0.00 N ATOM 0 H LYS A 31 8.149 -9.752 -2.735 1.00 0.00 H new ATOM 0 HA LYS A 31 9.949 -7.673 -1.905 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.750 -9.685 -3.039 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.735 -9.352 -4.428 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.586 -8.378 -5.291 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.153 -7.013 -4.280 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.921 -7.329 -2.889 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.654 -9.058 -2.791 1.00 0.00 H new ATOM 0 HE2 LYS A 31 13.881 -7.735 -5.236 1.00 0.00 H new ATOM 0 HE3 LYS A 31 14.848 -8.286 -3.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 14.731 -9.956 -5.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 13.973 -10.527 -4.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 13.036 -9.993 -5.517 1.00 0.00 H new ATOM 523 N LEU A 32 7.722 -7.090 -4.272 1.00 0.00 N ATOM 524 CA LEU A 32 7.127 -5.988 -5.036 1.00 0.00 C ATOM 525 C LEU A 32 6.699 -4.875 -4.090 1.00 0.00 C ATOM 526 O LEU A 32 6.747 -3.695 -4.437 1.00 0.00 O ATOM 527 CB LEU A 32 5.923 -6.426 -5.888 1.00 0.00 C ATOM 528 CG LEU A 32 5.713 -7.926 -6.037 1.00 0.00 C ATOM 529 CD1 LEU A 32 4.457 -8.211 -6.845 1.00 0.00 C ATOM 530 CD2 LEU A 32 6.926 -8.581 -6.683 1.00 0.00 C ATOM 0 H LEU A 32 7.244 -7.987 -4.358 1.00 0.00 H new ATOM 0 HA LEU A 32 7.895 -5.632 -5.723 1.00 0.00 H new ATOM 0 HB2 LEU A 32 5.021 -5.996 -5.453 1.00 0.00 H new ATOM 0 HB3 LEU A 32 6.033 -5.995 -6.883 1.00 0.00 H new ATOM 0 HG LEU A 32 5.587 -8.353 -5.042 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.323 -9.288 -6.941 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.593 -7.782 -6.338 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.553 -7.767 -7.836 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.753 -9.653 -6.779 1.00 0.00 H new ATOM 0 HD22 LEU A 32 7.089 -8.150 -7.671 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.806 -8.410 -6.062 1.00 0.00 H new ATOM 542 N ILE A 33 6.291 -5.264 -2.886 1.00 0.00 N ATOM 543 CA ILE A 33 5.864 -4.300 -1.877 1.00 0.00 C ATOM 544 C ILE A 33 7.031 -3.889 -0.993 1.00 0.00 C ATOM 545 O ILE A 33 7.256 -2.702 -0.755 1.00 0.00 O ATOM 546 CB ILE A 33 4.746 -4.853 -0.977 1.00 0.00 C ATOM 547 CG1 ILE A 33 5.012 -6.311 -0.615 1.00 0.00 C ATOM 548 CG2 ILE A 33 3.395 -4.702 -1.655 1.00 0.00 C ATOM 549 CD1 ILE A 33 3.973 -6.893 0.304 1.00 0.00 C ATOM 0 H ILE A 33 6.247 -6.238 -2.585 1.00 0.00 H new ATOM 0 HA ILE A 33 5.481 -3.438 -2.423 1.00 0.00 H new ATOM 0 HB ILE A 33 4.732 -4.275 -0.053 1.00 0.00 H new ATOM 0 HG12 ILE A 33 5.052 -6.904 -1.529 1.00 0.00 H new ATOM 0 HG13 ILE A 33 5.991 -6.388 -0.141 1.00 0.00 H new ATOM 0 HG21 ILE A 33 2.615 -5.098 -1.005 1.00 0.00 H new ATOM 0 HG22 ILE A 33 3.202 -3.647 -1.852 1.00 0.00 H new ATOM 0 HG23 ILE A 33 3.397 -5.252 -2.596 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.221 -7.932 0.522 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.948 -6.323 1.233 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.996 -6.847 -0.176 1.00 0.00 H new ATOM 561 N ALA A 34 7.772 -4.878 -0.505 1.00 0.00 N ATOM 562 CA ALA A 34 8.911 -4.617 0.358 1.00 0.00 C ATOM 563 C ALA A 34 9.931 -3.728 -0.342 1.00 0.00 C ATOM 564 O ALA A 34 10.653 -2.966 0.301 1.00 0.00 O ATOM 565 CB ALA A 34 9.559 -5.925 0.794 1.00 0.00 C ATOM 0 H ALA A 34 7.602 -5.866 -0.694 1.00 0.00 H new ATOM 0 HA ALA A 34 8.552 -4.092 1.244 1.00 0.00 H new ATOM 0 HB1 ALA A 34 10.411 -5.712 1.440 1.00 0.00 H new ATOM 0 HB2 ALA A 34 8.832 -6.527 1.339 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.899 -6.473 -0.085 1.00 0.00 H new ATOM 571 N ASN A 35 9.984 -3.830 -1.668 1.00 0.00 N ATOM 572 CA ASN A 35 10.911 -3.033 -2.460 1.00 0.00 C ATOM 573 C ASN A 35 10.319 -1.659 -2.775 1.00 0.00 C ATOM 574 O ASN A 35 11.045 -0.731 -3.130 1.00 0.00 O ATOM 575 CB ASN A 35 11.276 -3.771 -3.752 1.00 0.00 C ATOM 576 CG ASN A 35 12.173 -2.951 -4.660 1.00 0.00 C ATOM 577 OD1 ASN A 35 11.939 -2.861 -5.865 1.00 0.00 O ATOM 578 ND2 ASN A 35 13.207 -2.351 -4.084 1.00 0.00 N ATOM 0 H ASN A 35 9.395 -4.458 -2.215 1.00 0.00 H new ATOM 0 HA ASN A 35 11.819 -2.883 -1.876 1.00 0.00 H new ATOM 0 HB2 ASN A 35 11.776 -4.707 -3.502 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.363 -4.031 -4.288 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.846 -1.787 -4.644 1.00 0.00 H new ATOM 0 HD22 ASN A 35 13.362 -2.453 -3.081 1.00 0.00 H new ATOM 585 N ALA A 36 9.001 -1.531 -2.636 1.00 0.00 N ATOM 586 CA ALA A 36 8.325 -0.265 -2.900 1.00 0.00 C ATOM 587 C ALA A 36 8.516 0.164 -4.361 1.00 0.00 C ATOM 588 O ALA A 36 8.524 -0.678 -5.258 1.00 0.00 O ATOM 589 CB ALA A 36 8.845 0.800 -1.942 1.00 0.00 C ATOM 0 H ALA A 36 8.382 -2.287 -2.343 1.00 0.00 H new ATOM 0 HA ALA A 36 7.255 -0.393 -2.736 1.00 0.00 H new ATOM 0 HB1 ALA A 36 8.340 1.745 -2.140 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.650 0.492 -0.915 1.00 0.00 H new ATOM 0 HB3 ALA A 36 9.918 0.925 -2.085 1.00 0.00 H new ATOM 595 N LYS A 37 8.663 1.478 -4.591 1.00 0.00 N ATOM 596 CA LYS A 37 8.853 2.029 -5.937 1.00 0.00 C ATOM 597 C LYS A 37 7.516 2.375 -6.592 1.00 0.00 C ATOM 598 O LYS A 37 7.462 3.191 -7.514 1.00 0.00 O ATOM 599 CB LYS A 37 9.639 1.063 -6.833 1.00 0.00 C ATOM 600 CG LYS A 37 10.574 1.760 -7.806 1.00 0.00 C ATOM 601 CD LYS A 37 11.914 2.081 -7.162 1.00 0.00 C ATOM 602 CE LYS A 37 12.028 3.557 -6.813 1.00 0.00 C ATOM 603 NZ LYS A 37 13.179 3.825 -5.905 1.00 0.00 N ATOM 0 H LYS A 37 8.653 2.182 -3.853 1.00 0.00 H new ATOM 0 HA LYS A 37 9.432 2.946 -5.825 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.220 0.389 -6.204 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.936 0.448 -7.395 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.731 1.125 -8.678 1.00 0.00 H new ATOM 0 HG3 LYS A 37 10.110 2.680 -8.161 1.00 0.00 H new ATOM 0 HD2 LYS A 37 12.037 1.483 -6.259 1.00 0.00 H new ATOM 0 HD3 LYS A 37 12.720 1.804 -7.841 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.144 4.139 -7.728 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.105 3.890 -6.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 13.223 4.842 -5.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 13.056 3.290 -5.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 14.062 3.531 -6.368 1.00 0.00 H new ATOM 617 N THR A 38 6.440 1.757 -6.116 1.00 0.00 N ATOM 618 CA THR A 38 5.112 2.009 -6.660 1.00 0.00 C ATOM 619 C THR A 38 4.071 2.032 -5.547 1.00 0.00 C ATOM 620 O THR A 38 3.328 1.070 -5.363 1.00 0.00 O ATOM 621 CB THR A 38 4.751 0.941 -7.695 1.00 0.00 C ATOM 622 OG1 THR A 38 5.465 -0.257 -7.447 1.00 0.00 O ATOM 623 CG2 THR A 38 5.045 1.365 -9.118 1.00 0.00 C ATOM 0 H THR A 38 6.462 1.078 -5.355 1.00 0.00 H new ATOM 0 HA THR A 38 5.121 2.984 -7.147 1.00 0.00 H new ATOM 0 HB THR A 38 3.677 0.789 -7.593 1.00 0.00 H new ATOM 0 HG1 THR A 38 5.220 -0.929 -8.117 1.00 0.00 H new ATOM 0 HG21 THR A 38 4.766 0.563 -9.802 1.00 0.00 H new ATOM 0 HG22 THR A 38 4.472 2.261 -9.357 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.109 1.577 -9.222 1.00 0.00 H new ATOM 631 N VAL A 39 4.026 3.140 -4.806 1.00 0.00 N ATOM 632 CA VAL A 39 3.075 3.297 -3.699 1.00 0.00 C ATOM 633 C VAL A 39 1.708 2.711 -4.044 1.00 0.00 C ATOM 634 O VAL A 39 1.123 1.967 -3.252 1.00 0.00 O ATOM 635 CB VAL A 39 2.908 4.780 -3.310 1.00 0.00 C ATOM 636 CG1 VAL A 39 2.339 5.582 -4.471 1.00 0.00 C ATOM 637 CG2 VAL A 39 2.029 4.914 -2.073 1.00 0.00 C ATOM 0 H VAL A 39 4.637 3.944 -4.951 1.00 0.00 H new ATOM 0 HA VAL A 39 3.489 2.749 -2.852 1.00 0.00 H new ATOM 0 HB VAL A 39 3.892 5.185 -3.073 1.00 0.00 H new ATOM 0 HG11 VAL A 39 2.230 6.625 -4.174 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.014 5.517 -5.324 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.365 5.180 -4.748 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.923 5.968 -1.814 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.046 4.490 -2.278 1.00 0.00 H new ATOM 0 HG23 VAL A 39 2.488 4.380 -1.241 1.00 0.00 H new ATOM 647 N GLU A 40 1.207 3.037 -5.231 1.00 0.00 N ATOM 648 CA GLU A 40 -0.089 2.525 -5.667 1.00 0.00 C ATOM 649 C GLU A 40 -0.051 1.004 -5.739 1.00 0.00 C ATOM 650 O GLU A 40 -0.889 0.327 -5.147 1.00 0.00 O ATOM 651 CB GLU A 40 -0.522 3.114 -7.022 1.00 0.00 C ATOM 652 CG GLU A 40 0.528 3.976 -7.692 1.00 0.00 C ATOM 653 CD GLU A 40 0.076 4.497 -9.043 1.00 0.00 C ATOM 654 OE1 GLU A 40 -0.341 3.674 -9.884 1.00 0.00 O ATOM 655 OE2 GLU A 40 0.139 5.727 -9.257 1.00 0.00 O ATOM 0 H GLU A 40 1.672 3.647 -5.903 1.00 0.00 H new ATOM 0 HA GLU A 40 -0.829 2.836 -4.930 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.786 2.296 -7.693 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.423 3.709 -6.875 1.00 0.00 H new ATOM 0 HG2 GLU A 40 0.770 4.818 -7.044 1.00 0.00 H new ATOM 0 HG3 GLU A 40 1.443 3.397 -7.817 1.00 0.00 H new ATOM 662 N GLY A 41 0.937 0.472 -6.453 1.00 0.00 N ATOM 663 CA GLY A 41 1.064 -0.969 -6.565 1.00 0.00 C ATOM 664 C GLY A 41 1.334 -1.625 -5.227 1.00 0.00 C ATOM 665 O GLY A 41 0.823 -2.704 -4.948 1.00 0.00 O ATOM 0 H GLY A 41 1.646 1.009 -6.952 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.149 -1.381 -6.992 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.873 -1.208 -7.255 1.00 0.00 H new ATOM 669 N VAL A 42 2.132 -0.971 -4.388 1.00 0.00 N ATOM 670 CA VAL A 42 2.450 -1.502 -3.070 1.00 0.00 C ATOM 671 C VAL A 42 1.175 -1.913 -2.341 1.00 0.00 C ATOM 672 O VAL A 42 1.101 -2.991 -1.747 1.00 0.00 O ATOM 673 CB VAL A 42 3.220 -0.467 -2.228 1.00 0.00 C ATOM 674 CG1 VAL A 42 3.683 -1.075 -0.916 1.00 0.00 C ATOM 675 CG2 VAL A 42 4.406 0.074 -3.016 1.00 0.00 C ATOM 0 H VAL A 42 2.569 -0.074 -4.599 1.00 0.00 H new ATOM 0 HA VAL A 42 3.084 -2.378 -3.206 1.00 0.00 H new ATOM 0 HB VAL A 42 2.547 0.359 -1.998 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.224 -0.325 -0.339 1.00 0.00 H new ATOM 0 HG12 VAL A 42 2.818 -1.416 -0.348 1.00 0.00 H new ATOM 0 HG13 VAL A 42 4.340 -1.921 -1.119 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.942 0.805 -2.410 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.076 -0.746 -3.274 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.049 0.551 -3.929 1.00 0.00 H new ATOM 685 N TRP A 43 0.157 -1.055 -2.406 1.00 0.00 N ATOM 686 CA TRP A 43 -1.115 -1.353 -1.760 1.00 0.00 C ATOM 687 C TRP A 43 -1.972 -2.274 -2.623 1.00 0.00 C ATOM 688 O TRP A 43 -2.831 -2.990 -2.109 1.00 0.00 O ATOM 689 CB TRP A 43 -1.877 -0.063 -1.418 1.00 0.00 C ATOM 690 CG TRP A 43 -2.498 0.645 -2.591 1.00 0.00 C ATOM 691 CD1 TRP A 43 -3.362 0.124 -3.515 1.00 0.00 C ATOM 692 CD2 TRP A 43 -2.318 2.021 -2.947 1.00 0.00 C ATOM 693 NE1 TRP A 43 -3.718 1.089 -4.426 1.00 0.00 N ATOM 694 CE2 TRP A 43 -3.092 2.262 -4.098 1.00 0.00 C ATOM 695 CE3 TRP A 43 -1.574 3.073 -2.405 1.00 0.00 C ATOM 696 CZ2 TRP A 43 -3.144 3.511 -4.715 1.00 0.00 C ATOM 697 CZ3 TRP A 43 -1.627 4.313 -3.018 1.00 0.00 C ATOM 698 CH2 TRP A 43 -2.406 4.522 -4.161 1.00 0.00 C ATOM 0 H TRP A 43 0.189 -0.160 -2.894 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.896 -1.875 -0.828 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.663 -0.303 -0.702 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -1.192 0.624 -0.921 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -3.713 -0.897 -3.527 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -4.346 0.954 -5.218 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.969 2.921 -1.524 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -3.744 3.675 -5.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.057 5.133 -2.607 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -2.426 5.501 -4.616 1.00 0.00 H new ATOM 709 N THR A 44 -1.739 -2.263 -3.936 1.00 0.00 N ATOM 710 CA THR A 44 -2.509 -3.114 -4.841 1.00 0.00 C ATOM 711 C THR A 44 -1.974 -4.541 -4.821 1.00 0.00 C ATOM 712 O THR A 44 -2.734 -5.498 -4.684 1.00 0.00 O ATOM 713 CB THR A 44 -2.476 -2.560 -6.268 1.00 0.00 C ATOM 714 OG1 THR A 44 -2.502 -1.144 -6.257 1.00 0.00 O ATOM 715 CG2 THR A 44 -3.636 -3.032 -7.117 1.00 0.00 C ATOM 0 H THR A 44 -1.034 -1.683 -4.391 1.00 0.00 H new ATOM 0 HA THR A 44 -3.543 -3.123 -4.496 1.00 0.00 H new ATOM 0 HB THR A 44 -1.549 -2.935 -6.703 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.634 -0.803 -5.955 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.554 -2.604 -8.116 1.00 0.00 H new ATOM 0 HG22 THR A 44 -3.618 -4.120 -7.186 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.574 -2.713 -6.662 1.00 0.00 H new ATOM 723 N LEU A 45 -0.660 -4.669 -4.943 1.00 0.00 N ATOM 724 CA LEU A 45 -0.014 -5.973 -4.924 1.00 0.00 C ATOM 725 C LEU A 45 -0.258 -6.651 -3.585 1.00 0.00 C ATOM 726 O LEU A 45 -0.364 -7.872 -3.507 1.00 0.00 O ATOM 727 CB LEU A 45 1.488 -5.830 -5.175 1.00 0.00 C ATOM 728 CG LEU A 45 1.866 -4.909 -6.336 1.00 0.00 C ATOM 729 CD1 LEU A 45 3.171 -4.182 -6.045 1.00 0.00 C ATOM 730 CD2 LEU A 45 1.963 -5.695 -7.633 1.00 0.00 C ATOM 0 H LEU A 45 -0.020 -3.883 -5.056 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.440 -6.586 -5.718 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.959 -5.455 -4.266 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.905 -6.819 -5.365 1.00 0.00 H new ATOM 0 HG LEU A 45 1.081 -4.162 -6.449 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.421 -3.533 -6.884 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.060 -3.582 -5.142 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.969 -4.910 -5.900 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.233 -5.022 -8.447 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.725 -6.468 -7.534 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.001 -6.159 -7.850 1.00 0.00 H new ATOM 741 N LYS A 46 -0.353 -5.841 -2.536 1.00 0.00 N ATOM 742 CA LYS A 46 -0.598 -6.350 -1.194 1.00 0.00 C ATOM 743 C LYS A 46 -2.001 -6.939 -1.095 1.00 0.00 C ATOM 744 O LYS A 46 -2.175 -8.121 -0.799 1.00 0.00 O ATOM 745 CB LYS A 46 -0.418 -5.220 -0.172 1.00 0.00 C ATOM 746 CG LYS A 46 -1.038 -5.499 1.191 1.00 0.00 C ATOM 747 CD LYS A 46 -1.079 -4.245 2.054 1.00 0.00 C ATOM 748 CE LYS A 46 -2.457 -4.028 2.659 1.00 0.00 C ATOM 749 NZ LYS A 46 -3.337 -3.226 1.765 1.00 0.00 N ATOM 0 H LYS A 46 -0.264 -4.826 -2.591 1.00 0.00 H new ATOM 0 HA LYS A 46 0.120 -7.142 -0.978 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.648 -5.031 -0.041 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.856 -4.308 -0.577 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.049 -5.885 1.060 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -0.465 -6.274 1.701 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.340 -4.326 2.851 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -0.805 -3.379 1.452 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.923 -4.994 2.856 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -2.356 -3.521 3.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.698 -2.400 2.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.793 -2.906 0.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -4.136 -3.812 1.448 1.00 0.00 H new ATOM 763 N ASP A 47 -3.003 -6.105 -1.346 1.00 0.00 N ATOM 764 CA ASP A 47 -4.390 -6.546 -1.290 1.00 0.00 C ATOM 765 C ASP A 47 -4.633 -7.659 -2.305 1.00 0.00 C ATOM 766 O ASP A 47 -5.473 -8.535 -2.096 1.00 0.00 O ATOM 767 CB ASP A 47 -5.336 -5.371 -1.558 1.00 0.00 C ATOM 768 CG ASP A 47 -6.216 -5.053 -0.365 1.00 0.00 C ATOM 769 OD1 ASP A 47 -5.777 -5.297 0.777 1.00 0.00 O ATOM 770 OD2 ASP A 47 -7.345 -4.562 -0.575 1.00 0.00 O ATOM 0 H ASP A 47 -2.881 -5.122 -1.590 1.00 0.00 H new ATOM 0 HA ASP A 47 -4.590 -6.933 -0.291 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -4.751 -4.489 -1.819 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.964 -5.603 -2.418 1.00 0.00 H new ATOM 775 N GLU A 48 -3.884 -7.615 -3.401 1.00 0.00 N ATOM 776 CA GLU A 48 -4.005 -8.615 -4.453 1.00 0.00 C ATOM 777 C GLU A 48 -3.310 -9.915 -4.054 1.00 0.00 C ATOM 778 O GLU A 48 -3.906 -10.992 -4.111 1.00 0.00 O ATOM 779 CB GLU A 48 -3.414 -8.082 -5.758 1.00 0.00 C ATOM 780 CG GLU A 48 -3.801 -8.897 -6.982 1.00 0.00 C ATOM 781 CD GLU A 48 -2.953 -10.144 -7.142 1.00 0.00 C ATOM 782 OE1 GLU A 48 -1.757 -10.010 -7.474 1.00 0.00 O ATOM 783 OE2 GLU A 48 -3.486 -11.254 -6.934 1.00 0.00 O ATOM 0 H GLU A 48 -3.185 -6.895 -3.584 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.064 -8.826 -4.602 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -3.740 -7.052 -5.900 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.327 -8.063 -5.674 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.850 -9.182 -6.907 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.702 -8.277 -7.873 1.00 0.00 H new ATOM 790 N ILE A 49 -2.045 -9.810 -3.649 1.00 0.00 N ATOM 791 CA ILE A 49 -1.289 -10.988 -3.247 1.00 0.00 C ATOM 792 C ILE A 49 -1.951 -11.687 -2.066 1.00 0.00 C ATOM 793 O ILE A 49 -1.773 -12.886 -1.866 1.00 0.00 O ATOM 794 CB ILE A 49 0.185 -10.671 -2.909 1.00 0.00 C ATOM 795 CG1 ILE A 49 0.955 -11.973 -2.669 1.00 0.00 C ATOM 796 CG2 ILE A 49 0.299 -9.758 -1.701 1.00 0.00 C ATOM 797 CD1 ILE A 49 0.846 -12.968 -3.807 1.00 0.00 C ATOM 0 H ILE A 49 -1.530 -8.931 -3.592 1.00 0.00 H new ATOM 0 HA ILE A 49 -1.289 -11.655 -4.109 1.00 0.00 H new ATOM 0 HB ILE A 49 0.621 -10.145 -3.759 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.006 -11.737 -2.505 1.00 0.00 H new ATOM 0 HG13 ILE A 49 0.586 -12.439 -1.755 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.350 -9.558 -1.494 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -0.216 -8.819 -1.905 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -0.155 -10.241 -0.836 1.00 0.00 H new ATOM 0 HD11 ILE A 49 1.417 -13.864 -3.563 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -0.200 -13.235 -3.958 1.00 0.00 H new ATOM 0 HD13 ILE A 49 1.242 -12.522 -4.719 1.00 0.00 H new ATOM 809 N LEU A 50 -2.734 -10.945 -1.296 1.00 0.00 N ATOM 810 CA LEU A 50 -3.435 -11.531 -0.165 1.00 0.00 C ATOM 811 C LEU A 50 -4.672 -12.265 -0.662 1.00 0.00 C ATOM 812 O LEU A 50 -5.076 -13.286 -0.105 1.00 0.00 O ATOM 813 CB LEU A 50 -3.824 -10.462 0.856 1.00 0.00 C ATOM 814 CG LEU A 50 -3.877 -10.950 2.303 1.00 0.00 C ATOM 815 CD1 LEU A 50 -2.488 -10.927 2.912 1.00 0.00 C ATOM 816 CD2 LEU A 50 -4.837 -10.098 3.119 1.00 0.00 C ATOM 0 H LEU A 50 -2.898 -9.948 -1.432 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.769 -12.237 0.332 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.112 -9.640 0.790 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.801 -10.060 0.587 1.00 0.00 H new ATOM 0 HG LEU A 50 -4.243 -11.977 2.313 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.537 -11.277 3.943 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.829 -11.579 2.339 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.099 -9.909 2.892 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -4.862 -10.460 4.147 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -4.502 -9.061 3.108 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -5.836 -10.161 2.688 1.00 0.00 H new ATOM 828 N THR A 51 -5.263 -11.737 -1.733 1.00 0.00 N ATOM 829 CA THR A 51 -6.446 -12.339 -2.332 1.00 0.00 C ATOM 830 C THR A 51 -6.158 -13.768 -2.791 1.00 0.00 C ATOM 831 O THR A 51 -7.012 -14.647 -2.672 1.00 0.00 O ATOM 832 CB THR A 51 -6.928 -11.494 -3.515 1.00 0.00 C ATOM 833 OG1 THR A 51 -7.385 -10.228 -3.075 1.00 0.00 O ATOM 834 CG2 THR A 51 -8.052 -12.139 -4.300 1.00 0.00 C ATOM 0 H THR A 51 -4.938 -10.891 -2.202 1.00 0.00 H new ATOM 0 HA THR A 51 -7.230 -12.373 -1.576 1.00 0.00 H new ATOM 0 HB THR A 51 -6.061 -11.398 -4.168 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.616 -9.658 -2.864 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.343 -11.486 -5.122 1.00 0.00 H new ATOM 0 HG22 THR A 51 -7.715 -13.096 -4.699 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.908 -12.300 -3.644 1.00 0.00 H new ATOM 842 N PHE A 52 -4.953 -14.000 -3.313 1.00 0.00 N ATOM 843 CA PHE A 52 -4.569 -15.332 -3.781 1.00 0.00 C ATOM 844 C PHE A 52 -4.294 -16.265 -2.588 1.00 0.00 C ATOM 845 O PHE A 52 -3.219 -16.842 -2.458 1.00 0.00 O ATOM 846 CB PHE A 52 -3.359 -15.218 -4.741 1.00 0.00 C ATOM 847 CG PHE A 52 -2.100 -15.922 -4.305 1.00 0.00 C ATOM 848 CD1 PHE A 52 -1.203 -15.292 -3.462 1.00 0.00 C ATOM 849 CD2 PHE A 52 -1.814 -17.206 -4.744 1.00 0.00 C ATOM 850 CE1 PHE A 52 -0.043 -15.924 -3.058 1.00 0.00 C ATOM 851 CE2 PHE A 52 -0.655 -17.846 -4.344 1.00 0.00 C ATOM 852 CZ PHE A 52 0.232 -17.202 -3.500 1.00 0.00 C ATOM 0 H PHE A 52 -4.231 -13.288 -3.422 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.391 -15.777 -4.341 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -3.654 -15.613 -5.713 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.131 -14.162 -4.882 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -1.412 -14.291 -3.114 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.503 -17.711 -5.405 1.00 0.00 H new ATOM 0 HE1 PHE A 52 0.647 -15.419 -2.398 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -0.443 -18.847 -4.690 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.139 -17.699 -3.187 1.00 0.00 H new