USER MOD reduce.3.24.130724 H: found=0, std=0, add=513, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 515 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 SER OG : rot 180:sc= -0.291 USER MOD Set 1.2: A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 17 GLN : amide:sc= -1.13 K(o=-1.1,f=-3.4!) USER MOD Single : A 20 MET CE :methyl 151:sc= -0.376 (180deg=-1.89!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 GLN : amide:sc=-0.000145 X(o=-0.00014,f=-0.46) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 MET CE :methyl -162:sc= -2.56 (180deg=-2.89!) USER MOD Single : A 50 MET CE :methyl 169:sc= -1.23 (180deg=-1.43) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= -0.298 USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 GLN : amide:sc= -0.0209 X(o=-0.021,f=-0.11) USER MOD Single : A 77 LYS NZ :NH3+ -125:sc= 0.0235 (180deg=0) USER MOD Single : A 79 MET CE :methyl 179:sc= -1.19 (180deg=-1.21) USER MOD ----------------------------------------------------------------- ATOM 131 N ASN A 14 3.848 9.715 11.407 1.00 0.00 N ATOM 132 CA ASN A 14 3.446 8.518 10.677 1.00 0.00 C ATOM 133 C ASN A 14 4.036 8.515 9.270 1.00 0.00 C ATOM 134 O ASN A 14 4.004 9.526 8.570 1.00 0.00 O ATOM 135 CB ASN A 14 1.920 8.429 10.602 1.00 0.00 C ATOM 136 CG ASN A 14 1.327 7.674 11.776 1.00 0.00 C ATOM 137 OD1 ASN A 14 1.859 7.711 12.885 1.00 0.00 O ATOM 138 ND2 ASN A 14 0.218 6.983 11.535 1.00 0.00 N ATOM 0 HA ASN A 14 3.828 7.650 11.214 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.501 9.435 10.571 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.633 7.936 9.674 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.227 6.455 12.286 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.188 6.981 10.599 1.00 0.00 H new ATOM 145 N ALA A 15 4.574 7.370 8.863 1.00 0.00 N ATOM 146 CA ALA A 15 5.170 7.234 7.540 1.00 0.00 C ATOM 147 C ALA A 15 4.110 6.907 6.492 1.00 0.00 C ATOM 148 O ALA A 15 3.105 6.262 6.792 1.00 0.00 O ATOM 149 CB ALA A 15 6.249 6.161 7.554 1.00 0.00 C ATOM 0 H ALA A 15 4.609 6.523 9.431 1.00 0.00 H new ATOM 0 HA ALA A 15 5.626 8.188 7.274 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.685 6.071 6.559 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.026 6.436 8.267 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.810 5.207 7.846 1.00 0.00 H new ATOM 155 N VAL A 16 4.341 7.357 5.263 1.00 0.00 N ATOM 156 CA VAL A 16 3.407 7.112 4.171 1.00 0.00 C ATOM 157 C VAL A 16 4.145 6.890 2.856 1.00 0.00 C ATOM 158 O VAL A 16 5.166 7.523 2.592 1.00 0.00 O ATOM 159 CB VAL A 16 2.421 8.283 4.002 1.00 0.00 C ATOM 160 CG1 VAL A 16 3.128 9.497 3.419 1.00 0.00 C ATOM 161 CG2 VAL A 16 1.247 7.869 3.128 1.00 0.00 C ATOM 0 H VAL A 16 5.167 7.893 4.999 1.00 0.00 H new ATOM 0 HA VAL A 16 2.849 6.211 4.428 1.00 0.00 H new ATOM 0 HB VAL A 16 2.035 8.554 4.985 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.415 10.314 3.307 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.932 9.806 4.087 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.544 9.242 2.444 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.560 8.709 3.019 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.612 7.570 2.146 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.726 7.032 3.592 1.00 0.00 H new ATOM 171 N GLN A 17 3.620 5.986 2.034 1.00 0.00 N ATOM 172 CA GLN A 17 4.230 5.681 0.745 1.00 0.00 C ATOM 173 C GLN A 17 3.164 5.461 -0.323 1.00 0.00 C ATOM 174 O GLN A 17 2.239 4.671 -0.137 1.00 0.00 O ATOM 175 CB GLN A 17 5.118 4.440 0.859 1.00 0.00 C ATOM 176 CG GLN A 17 6.552 4.753 1.254 1.00 0.00 C ATOM 177 CD GLN A 17 7.490 3.587 1.014 1.00 0.00 C ATOM 178 OE1 GLN A 17 7.065 2.432 0.966 1.00 0.00 O ATOM 179 NE2 GLN A 17 8.776 3.883 0.861 1.00 0.00 N ATOM 0 H GLN A 17 2.775 5.453 2.238 1.00 0.00 H new ATOM 0 HA GLN A 17 4.843 6.533 0.450 1.00 0.00 H new ATOM 0 HB2 GLN A 17 4.687 3.761 1.595 1.00 0.00 H new ATOM 0 HB3 GLN A 17 5.119 3.915 -0.096 1.00 0.00 H new ATOM 0 HG2 GLN A 17 6.900 5.617 0.688 1.00 0.00 H new ATOM 0 HG3 GLN A 17 6.583 5.028 2.308 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.085 4.854 0.908 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.454 3.139 0.696 1.00 0.00 H new ATOM 188 N GLU A 18 3.300 6.166 -1.442 1.00 0.00 N ATOM 189 CA GLU A 18 2.347 6.049 -2.539 1.00 0.00 C ATOM 190 C GLU A 18 2.921 5.200 -3.670 1.00 0.00 C ATOM 191 O GLU A 18 4.106 5.294 -3.990 1.00 0.00 O ATOM 192 CB GLU A 18 1.971 7.434 -3.068 1.00 0.00 C ATOM 193 CG GLU A 18 1.143 8.254 -2.092 1.00 0.00 C ATOM 194 CD GLU A 18 0.899 9.669 -2.579 1.00 0.00 C ATOM 195 OE1 GLU A 18 0.368 9.827 -3.699 1.00 0.00 O ATOM 196 OE2 GLU A 18 1.238 10.618 -1.842 1.00 0.00 O ATOM 0 H GLU A 18 4.061 6.824 -1.612 1.00 0.00 H new ATOM 0 HA GLU A 18 1.452 5.558 -2.157 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.882 7.982 -3.308 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.414 7.320 -3.998 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.185 7.760 -1.929 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.652 8.288 -1.129 1.00 0.00 H new ATOM 203 N ILE A 19 2.072 4.371 -4.269 1.00 0.00 N ATOM 204 CA ILE A 19 2.495 3.506 -5.363 1.00 0.00 C ATOM 205 C ILE A 19 1.458 3.488 -6.481 1.00 0.00 C ATOM 206 O ILE A 19 0.332 3.953 -6.305 1.00 0.00 O ATOM 207 CB ILE A 19 2.737 2.064 -4.880 1.00 0.00 C ATOM 208 CG1 ILE A 19 1.850 1.752 -3.672 1.00 0.00 C ATOM 209 CG2 ILE A 19 4.204 1.861 -4.533 1.00 0.00 C ATOM 210 CD1 ILE A 19 2.479 2.127 -2.349 1.00 0.00 C ATOM 0 H ILE A 19 1.088 4.280 -4.015 1.00 0.00 H new ATOM 0 HA ILE A 19 3.431 3.914 -5.744 1.00 0.00 H new ATOM 0 HB ILE A 19 2.476 1.378 -5.686 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.904 2.283 -3.779 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.619 0.687 -3.666 1.00 0.00 H new ATOM 0 HG21 ILE A 19 4.359 0.837 -4.193 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.816 2.047 -5.416 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.490 2.553 -3.741 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.795 1.878 -1.537 1.00 0.00 H new ATOM 0 HD12 ILE A 19 3.411 1.576 -2.220 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.685 3.197 -2.334 1.00 0.00 H new ATOM 222 N MET A 20 1.845 2.948 -7.632 1.00 0.00 N ATOM 223 CA MET A 20 0.947 2.866 -8.778 1.00 0.00 C ATOM 224 C MET A 20 0.264 1.504 -8.838 1.00 0.00 C ATOM 225 O MET A 20 0.928 0.466 -8.847 1.00 0.00 O ATOM 226 CB MET A 20 1.718 3.121 -10.075 1.00 0.00 C ATOM 227 CG MET A 20 2.002 4.592 -10.334 1.00 0.00 C ATOM 228 SD MET A 20 0.696 5.396 -11.281 1.00 0.00 S ATOM 229 CE MET A 20 -0.401 5.922 -9.966 1.00 0.00 C ATOM 0 H MET A 20 2.774 2.561 -7.796 1.00 0.00 H new ATOM 0 HA MET A 20 0.180 3.632 -8.663 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.662 2.578 -10.039 1.00 0.00 H new ATOM 0 HB3 MET A 20 1.149 2.716 -10.912 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.124 5.107 -9.381 1.00 0.00 H new ATOM 0 HG3 MET A 20 2.946 4.687 -10.871 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.937 6.819 -10.276 1.00 0.00 H new ATOM 0 HE2 MET A 20 -1.117 5.129 -9.750 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.182 6.139 -9.071 1.00 0.00 H new ATOM 239 N ILE A 21 -1.064 1.514 -8.879 1.00 0.00 N ATOM 240 CA ILE A 21 -1.835 0.278 -8.939 1.00 0.00 C ATOM 241 C ILE A 21 -2.813 0.297 -10.109 1.00 0.00 C ATOM 242 O ILE A 21 -3.691 1.154 -10.203 1.00 0.00 O ATOM 243 CB ILE A 21 -2.618 0.040 -7.635 1.00 0.00 C ATOM 244 CG1 ILE A 21 -1.824 0.561 -6.435 1.00 0.00 C ATOM 245 CG2 ILE A 21 -2.931 -1.439 -7.468 1.00 0.00 C ATOM 246 CD1 ILE A 21 -0.619 -0.288 -6.094 1.00 0.00 C ATOM 0 H ILE A 21 -1.628 2.364 -8.872 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.121 -0.534 -9.078 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.559 0.587 -7.689 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.494 1.579 -6.642 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.482 0.609 -5.567 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.485 -1.591 -6.542 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.532 -1.781 -8.311 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.001 -2.006 -7.432 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.104 0.140 -5.234 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.943 -1.301 -5.855 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.060 -0.316 -6.947 1.00 0.00 H new ATOM 258 N PRO A 22 -2.659 -0.672 -11.024 1.00 0.00 N ATOM 259 CA PRO A 22 -3.521 -0.791 -12.204 1.00 0.00 C ATOM 260 C PRO A 22 -4.940 -1.219 -11.845 1.00 0.00 C ATOM 261 O PRO A 22 -5.147 -2.276 -11.250 1.00 0.00 O ATOM 262 CB PRO A 22 -2.831 -1.872 -13.039 1.00 0.00 C ATOM 263 CG PRO A 22 -2.067 -2.684 -12.051 1.00 0.00 C ATOM 264 CD PRO A 22 -1.633 -1.727 -10.976 1.00 0.00 C ATOM 0 HA PRO A 22 -3.635 0.160 -12.723 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.558 -2.482 -13.575 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -2.170 -1.433 -13.786 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.686 -3.480 -11.638 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -1.206 -3.161 -12.520 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.598 -2.209 -9.999 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.637 -1.328 -11.171 1.00 0.00 H new ATOM 272 N ALA A 23 -5.913 -0.391 -12.211 1.00 0.00 N ATOM 273 CA ALA A 23 -7.312 -0.686 -11.930 1.00 0.00 C ATOM 274 C ALA A 23 -7.613 -2.167 -12.131 1.00 0.00 C ATOM 275 O ALA A 23 -8.478 -2.731 -11.462 1.00 0.00 O ATOM 276 CB ALA A 23 -8.218 0.163 -12.810 1.00 0.00 C ATOM 0 H ALA A 23 -5.758 0.489 -12.703 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.506 -0.442 -10.885 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.260 -0.068 -12.589 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.031 1.219 -12.613 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.013 -0.053 -13.859 1.00 0.00 H new ATOM 282 N SER A 24 -6.893 -2.792 -13.058 1.00 0.00 N ATOM 283 CA SER A 24 -7.086 -4.207 -13.351 1.00 0.00 C ATOM 284 C SER A 24 -6.724 -5.066 -12.143 1.00 0.00 C ATOM 285 O SER A 24 -7.470 -5.968 -11.762 1.00 0.00 O ATOM 286 CB SER A 24 -6.239 -4.620 -14.556 1.00 0.00 C ATOM 287 OG SER A 24 -4.856 -4.484 -14.279 1.00 0.00 O ATOM 0 H SER A 24 -6.171 -2.340 -13.619 1.00 0.00 H new ATOM 0 HA SER A 24 -8.139 -4.364 -13.585 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.460 -5.654 -14.822 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.503 -4.006 -15.417 1.00 0.00 H new ATOM 0 HG SER A 24 -4.337 -4.756 -15.064 1.00 0.00 H new ATOM 293 N LYS A 25 -5.573 -4.779 -11.544 1.00 0.00 N ATOM 294 CA LYS A 25 -5.111 -5.522 -10.378 1.00 0.00 C ATOM 295 C LYS A 25 -5.624 -4.888 -9.089 1.00 0.00 C ATOM 296 O LYS A 25 -5.380 -5.397 -7.996 1.00 0.00 O ATOM 297 CB LYS A 25 -3.582 -5.579 -10.358 1.00 0.00 C ATOM 298 CG LYS A 25 -2.969 -5.960 -11.695 1.00 0.00 C ATOM 299 CD LYS A 25 -2.829 -7.466 -11.835 1.00 0.00 C ATOM 300 CE LYS A 25 -2.212 -7.846 -13.173 1.00 0.00 C ATOM 301 NZ LYS A 25 -3.184 -7.704 -14.292 1.00 0.00 N ATOM 0 H LYS A 25 -4.943 -4.037 -11.847 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.506 -6.536 -10.445 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -3.195 -4.606 -10.054 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -3.264 -6.299 -9.604 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.590 -5.575 -12.504 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.990 -5.492 -11.794 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.210 -7.852 -11.025 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -3.809 -7.934 -11.739 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.343 -7.216 -13.364 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.856 -8.875 -13.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.726 -7.972 -15.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.002 -8.324 -14.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.505 -6.716 -14.350 1.00 0.00 H new ATOM 315 N ALA A 26 -6.336 -3.774 -9.226 1.00 0.00 N ATOM 316 CA ALA A 26 -6.886 -3.073 -8.073 1.00 0.00 C ATOM 317 C ALA A 26 -7.966 -3.904 -7.389 1.00 0.00 C ATOM 318 O ALA A 26 -7.831 -4.277 -6.224 1.00 0.00 O ATOM 319 CB ALA A 26 -7.445 -1.722 -8.494 1.00 0.00 C ATOM 0 H ALA A 26 -6.545 -3.338 -10.124 1.00 0.00 H new ATOM 0 HA ALA A 26 -6.079 -2.913 -7.358 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -7.853 -1.209 -7.623 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.649 -1.119 -8.930 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -8.235 -1.869 -9.231 1.00 0.00 H new ATOM 325 N GLY A 27 -9.039 -4.191 -8.120 1.00 0.00 N ATOM 326 CA GLY A 27 -10.126 -4.976 -7.566 1.00 0.00 C ATOM 327 C GLY A 27 -9.650 -6.282 -6.963 1.00 0.00 C ATOM 328 O GLY A 27 -10.326 -6.866 -6.115 1.00 0.00 O ATOM 0 H GLY A 27 -9.175 -3.894 -9.086 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.639 -4.392 -6.802 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -10.855 -5.185 -8.349 1.00 0.00 H new ATOM 332 N LEU A 28 -8.484 -6.744 -7.402 1.00 0.00 N ATOM 333 CA LEU A 28 -7.919 -7.992 -6.901 1.00 0.00 C ATOM 334 C LEU A 28 -7.377 -7.815 -5.486 1.00 0.00 C ATOM 335 O LEU A 28 -7.503 -8.706 -4.645 1.00 0.00 O ATOM 336 CB LEU A 28 -6.803 -8.478 -7.828 1.00 0.00 C ATOM 337 CG LEU A 28 -7.237 -9.384 -8.981 1.00 0.00 C ATOM 338 CD1 LEU A 28 -7.608 -8.555 -10.201 1.00 0.00 C ATOM 339 CD2 LEU A 28 -6.134 -10.375 -9.324 1.00 0.00 C ATOM 0 H LEU A 28 -7.912 -6.273 -8.103 1.00 0.00 H new ATOM 0 HA LEU A 28 -8.714 -8.737 -6.876 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.300 -7.606 -8.247 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.067 -9.014 -7.228 1.00 0.00 H new ATOM 0 HG LEU A 28 -8.117 -9.944 -8.666 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.914 -9.217 -11.011 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -8.430 -7.885 -9.949 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.746 -7.968 -10.518 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.460 -11.012 -10.146 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.236 -9.832 -9.619 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.915 -10.992 -8.452 1.00 0.00 H new ATOM 351 N VAL A 29 -6.776 -6.658 -5.228 1.00 0.00 N ATOM 352 CA VAL A 29 -6.219 -6.362 -3.913 1.00 0.00 C ATOM 353 C VAL A 29 -7.256 -5.701 -3.013 1.00 0.00 C ATOM 354 O VAL A 29 -7.156 -5.759 -1.787 1.00 0.00 O ATOM 355 CB VAL A 29 -4.988 -5.443 -4.020 1.00 0.00 C ATOM 356 CG1 VAL A 29 -5.291 -4.244 -4.906 1.00 0.00 C ATOM 357 CG2 VAL A 29 -4.537 -4.995 -2.638 1.00 0.00 C ATOM 0 H VAL A 29 -6.662 -5.910 -5.912 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.917 -7.313 -3.476 1.00 0.00 H new ATOM 0 HB VAL A 29 -4.175 -6.006 -4.478 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -4.409 -3.606 -4.969 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.562 -4.588 -5.904 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.119 -3.677 -4.480 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -3.666 -4.346 -2.732 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.345 -4.449 -2.151 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.276 -5.868 -2.040 1.00 0.00 H new ATOM 367 N ILE A 30 -8.253 -5.073 -3.629 1.00 0.00 N ATOM 368 CA ILE A 30 -9.310 -4.403 -2.882 1.00 0.00 C ATOM 369 C ILE A 30 -10.450 -5.363 -2.561 1.00 0.00 C ATOM 370 O ILE A 30 -10.904 -5.445 -1.420 1.00 0.00 O ATOM 371 CB ILE A 30 -9.872 -3.198 -3.661 1.00 0.00 C ATOM 372 CG1 ILE A 30 -8.756 -2.197 -3.968 1.00 0.00 C ATOM 373 CG2 ILE A 30 -10.987 -2.531 -2.871 1.00 0.00 C ATOM 374 CD1 ILE A 30 -9.254 -0.909 -4.585 1.00 0.00 C ATOM 0 H ILE A 30 -8.350 -5.015 -4.643 1.00 0.00 H new ATOM 0 HA ILE A 30 -8.864 -4.049 -1.952 1.00 0.00 H new ATOM 0 HB ILE A 30 -10.285 -3.554 -4.605 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.222 -1.966 -3.046 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -8.038 -2.661 -4.645 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -11.374 -1.682 -3.434 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -11.790 -3.248 -2.698 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -10.598 -2.185 -1.914 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -8.410 -0.247 -4.776 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -9.763 -1.128 -5.524 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -9.949 -0.423 -3.901 1.00 0.00 H new ATOM 386 N GLY A 31 -10.909 -6.089 -3.576 1.00 0.00 N ATOM 387 CA GLY A 31 -11.991 -7.036 -3.381 1.00 0.00 C ATOM 388 C GLY A 31 -13.336 -6.472 -3.794 1.00 0.00 C ATOM 389 O GLY A 31 -13.406 -5.497 -4.542 1.00 0.00 O ATOM 0 H GLY A 31 -10.551 -6.038 -4.530 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.787 -7.939 -3.956 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.030 -7.328 -2.332 1.00 0.00 H new ATOM 393 N LYS A 32 -14.409 -7.087 -3.308 1.00 0.00 N ATOM 394 CA LYS A 32 -15.759 -6.642 -3.631 1.00 0.00 C ATOM 395 C LYS A 32 -15.994 -5.218 -3.139 1.00 0.00 C ATOM 396 O LYS A 32 -16.615 -4.408 -3.826 1.00 0.00 O ATOM 397 CB LYS A 32 -16.791 -7.585 -3.009 1.00 0.00 C ATOM 398 CG LYS A 32 -17.010 -8.859 -3.806 1.00 0.00 C ATOM 399 CD LYS A 32 -15.911 -9.876 -3.543 1.00 0.00 C ATOM 400 CE LYS A 32 -16.356 -11.284 -3.909 1.00 0.00 C ATOM 401 NZ LYS A 32 -16.182 -11.560 -5.362 1.00 0.00 N ATOM 0 H LYS A 32 -14.369 -7.896 -2.688 1.00 0.00 H new ATOM 0 HA LYS A 32 -15.870 -6.656 -4.715 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -16.469 -7.848 -2.001 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -17.741 -7.059 -2.914 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -17.977 -9.291 -3.546 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -17.042 -8.623 -4.870 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -15.024 -9.612 -4.119 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -15.629 -9.844 -2.491 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -15.782 -12.008 -3.330 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -17.403 -11.416 -3.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -16.496 -12.529 -5.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -16.749 -10.885 -5.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -15.179 -11.459 -5.617 1.00 0.00 H new ATOM 415 N GLY A 33 -15.493 -4.918 -1.944 1.00 0.00 N ATOM 416 CA GLY A 33 -15.658 -3.591 -1.382 1.00 0.00 C ATOM 417 C GLY A 33 -14.607 -3.268 -0.339 1.00 0.00 C ATOM 418 O GLY A 33 -14.909 -2.668 0.692 1.00 0.00 O ATOM 0 H GLY A 33 -14.976 -5.571 -1.355 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -15.610 -2.852 -2.182 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.648 -3.511 -0.933 1.00 0.00 H new ATOM 422 N GLY A 34 -13.367 -3.668 -0.606 1.00 0.00 N ATOM 423 CA GLY A 34 -12.287 -3.411 0.329 1.00 0.00 C ATOM 424 C GLY A 34 -12.209 -4.453 1.426 1.00 0.00 C ATOM 425 O GLY A 34 -12.068 -4.117 2.601 1.00 0.00 O ATOM 0 H GLY A 34 -13.091 -4.165 -1.453 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -11.341 -3.386 -0.212 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -12.425 -2.427 0.776 1.00 0.00 H new ATOM 429 N GLU A 35 -12.302 -5.723 1.042 1.00 0.00 N ATOM 430 CA GLU A 35 -12.243 -6.817 2.004 1.00 0.00 C ATOM 431 C GLU A 35 -10.813 -7.325 2.164 1.00 0.00 C ATOM 432 O GLU A 35 -10.280 -7.375 3.272 1.00 0.00 O ATOM 433 CB GLU A 35 -13.157 -7.963 1.563 1.00 0.00 C ATOM 434 CG GLU A 35 -14.636 -7.660 1.728 1.00 0.00 C ATOM 435 CD GLU A 35 -15.467 -8.909 1.945 1.00 0.00 C ATOM 436 OE1 GLU A 35 -15.445 -9.449 3.070 1.00 0.00 O ATOM 437 OE2 GLU A 35 -16.141 -9.347 0.988 1.00 0.00 O ATOM 0 H GLU A 35 -12.418 -6.019 0.073 1.00 0.00 H new ATOM 0 HA GLU A 35 -12.585 -6.439 2.967 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -12.957 -8.194 0.517 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -12.911 -8.855 2.139 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -14.773 -6.986 2.574 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -14.997 -7.137 0.842 1.00 0.00 H new ATOM 444 N THR A 36 -10.197 -7.702 1.047 1.00 0.00 N ATOM 445 CA THR A 36 -8.830 -8.207 1.062 1.00 0.00 C ATOM 446 C THR A 36 -7.861 -7.156 1.589 1.00 0.00 C ATOM 447 O THR A 36 -7.211 -7.357 2.616 1.00 0.00 O ATOM 448 CB THR A 36 -8.379 -8.647 -0.343 1.00 0.00 C ATOM 449 OG1 THR A 36 -9.224 -9.699 -0.823 1.00 0.00 O ATOM 450 CG2 THR A 36 -6.933 -9.121 -0.323 1.00 0.00 C ATOM 0 H THR A 36 -10.624 -7.667 0.121 1.00 0.00 H new ATOM 0 HA THR A 36 -8.820 -9.071 1.726 1.00 0.00 H new ATOM 0 HB THR A 36 -8.455 -7.788 -1.010 1.00 0.00 H new ATOM 0 HG1 THR A 36 -8.931 -9.971 -1.718 1.00 0.00 H new ATOM 0 HG21 THR A 36 -6.636 -9.427 -1.326 1.00 0.00 H new ATOM 0 HG22 THR A 36 -6.289 -8.309 0.014 1.00 0.00 H new ATOM 0 HG23 THR A 36 -6.837 -9.967 0.357 1.00 0.00 H new ATOM 458 N ILE A 37 -7.769 -6.035 0.882 1.00 0.00 N ATOM 459 CA ILE A 37 -6.880 -4.951 1.281 1.00 0.00 C ATOM 460 C ILE A 37 -7.028 -4.637 2.766 1.00 0.00 C ATOM 461 O ILE A 37 -6.086 -4.175 3.411 1.00 0.00 O ATOM 462 CB ILE A 37 -7.151 -3.672 0.467 1.00 0.00 C ATOM 463 CG1 ILE A 37 -6.328 -2.506 1.019 1.00 0.00 C ATOM 464 CG2 ILE A 37 -8.635 -3.336 0.488 1.00 0.00 C ATOM 465 CD1 ILE A 37 -6.400 -1.259 0.166 1.00 0.00 C ATOM 0 H ILE A 37 -8.299 -5.854 0.030 1.00 0.00 H new ATOM 0 HA ILE A 37 -5.863 -5.288 1.083 1.00 0.00 H new ATOM 0 HB ILE A 37 -6.852 -3.846 -0.567 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -6.677 -2.269 2.024 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -5.287 -2.816 1.107 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -8.811 -2.430 -0.091 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -9.201 -4.160 0.054 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -8.958 -3.177 1.517 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -5.793 -0.474 0.617 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -6.024 -1.479 -0.833 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -7.435 -0.924 0.098 1.00 0.00 H new ATOM 477 N LYS A 38 -8.216 -4.892 3.303 1.00 0.00 N ATOM 478 CA LYS A 38 -8.488 -4.639 4.713 1.00 0.00 C ATOM 479 C LYS A 38 -7.613 -5.518 5.602 1.00 0.00 C ATOM 480 O LYS A 38 -7.143 -5.080 6.651 1.00 0.00 O ATOM 481 CB LYS A 38 -9.965 -4.894 5.022 1.00 0.00 C ATOM 482 CG LYS A 38 -10.504 -4.043 6.159 1.00 0.00 C ATOM 483 CD LYS A 38 -12.009 -4.194 6.304 1.00 0.00 C ATOM 484 CE LYS A 38 -12.549 -3.333 7.435 1.00 0.00 C ATOM 485 NZ LYS A 38 -13.957 -3.682 7.775 1.00 0.00 N ATOM 0 H LYS A 38 -9.006 -5.274 2.783 1.00 0.00 H new ATOM 0 HA LYS A 38 -8.254 -3.595 4.921 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.554 -4.702 4.125 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.099 -5.946 5.272 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.017 -4.329 7.091 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -10.258 -2.996 5.979 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.495 -3.915 5.369 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.254 -5.239 6.492 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.921 -3.457 8.317 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.494 -2.282 7.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -14.288 -3.073 8.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -14.561 -3.540 6.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -14.006 -4.677 8.072 1.00 0.00 H new ATOM 499 N GLN A 39 -7.400 -6.758 5.174 1.00 0.00 N ATOM 500 CA GLN A 39 -6.581 -7.697 5.931 1.00 0.00 C ATOM 501 C GLN A 39 -5.099 -7.362 5.792 1.00 0.00 C ATOM 502 O GLN A 39 -4.300 -7.653 6.683 1.00 0.00 O ATOM 503 CB GLN A 39 -6.839 -9.128 5.459 1.00 0.00 C ATOM 504 CG GLN A 39 -8.072 -9.762 6.082 1.00 0.00 C ATOM 505 CD GLN A 39 -7.948 -11.266 6.222 1.00 0.00 C ATOM 506 OE1 GLN A 39 -7.513 -11.771 7.258 1.00 0.00 O ATOM 507 NE2 GLN A 39 -8.330 -11.992 5.177 1.00 0.00 N ATOM 0 H GLN A 39 -7.783 -7.136 4.307 1.00 0.00 H new ATOM 0 HA GLN A 39 -6.856 -7.614 6.982 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.949 -9.130 4.375 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.968 -9.741 5.692 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.245 -9.323 7.064 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.944 -9.529 5.471 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -8.684 -11.532 4.339 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -8.269 -13.010 5.213 1.00 0.00 H new ATOM 516 N LEU A 40 -4.739 -6.750 4.670 1.00 0.00 N ATOM 517 CA LEU A 40 -3.353 -6.375 4.414 1.00 0.00 C ATOM 518 C LEU A 40 -2.903 -5.269 5.363 1.00 0.00 C ATOM 519 O LEU A 40 -1.718 -4.944 5.435 1.00 0.00 O ATOM 520 CB LEU A 40 -3.187 -5.917 2.964 1.00 0.00 C ATOM 521 CG LEU A 40 -3.195 -7.021 1.906 1.00 0.00 C ATOM 522 CD1 LEU A 40 -3.203 -6.421 0.508 1.00 0.00 C ATOM 523 CD2 LEU A 40 -1.996 -7.941 2.087 1.00 0.00 C ATOM 0 H LEU A 40 -5.388 -6.503 3.923 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.728 -7.252 4.586 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -3.987 -5.214 2.732 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -2.248 -5.370 2.882 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.103 -7.611 2.031 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.209 -7.222 -0.232 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -4.093 -5.804 0.382 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.313 -5.807 0.371 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.018 -8.721 1.326 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.077 -7.364 1.989 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -2.034 -8.398 3.076 1.00 0.00 H new ATOM 535 N GLN A 41 -3.857 -4.697 6.090 1.00 0.00 N ATOM 536 CA GLN A 41 -3.558 -3.628 7.036 1.00 0.00 C ATOM 537 C GLN A 41 -2.989 -4.193 8.334 1.00 0.00 C ATOM 538 O GLN A 41 -2.160 -3.560 8.986 1.00 0.00 O ATOM 539 CB GLN A 41 -4.817 -2.811 7.331 1.00 0.00 C ATOM 540 CG GLN A 41 -5.290 -1.976 6.152 1.00 0.00 C ATOM 541 CD GLN A 41 -6.604 -1.272 6.425 1.00 0.00 C ATOM 542 OE1 GLN A 41 -6.909 -0.922 7.565 1.00 0.00 O ATOM 543 NE2 GLN A 41 -7.393 -1.062 5.377 1.00 0.00 N ATOM 0 H GLN A 41 -4.843 -4.955 6.042 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.809 -2.977 6.584 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -5.617 -3.488 7.631 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -4.623 -2.152 8.177 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -4.529 -1.235 5.908 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -5.401 -2.618 5.278 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -7.101 -1.369 4.449 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -8.291 -0.594 5.500 1.00 0.00 H new ATOM 552 N GLU A 42 -3.441 -5.388 8.701 1.00 0.00 N ATOM 553 CA GLU A 42 -2.978 -6.037 9.922 1.00 0.00 C ATOM 554 C GLU A 42 -1.717 -6.856 9.658 1.00 0.00 C ATOM 555 O GLU A 42 -0.829 -6.938 10.506 1.00 0.00 O ATOM 556 CB GLU A 42 -4.074 -6.938 10.495 1.00 0.00 C ATOM 557 CG GLU A 42 -4.115 -8.321 9.867 1.00 0.00 C ATOM 558 CD GLU A 42 -5.090 -9.249 10.565 1.00 0.00 C ATOM 559 OE1 GLU A 42 -4.722 -9.814 11.616 1.00 0.00 O ATOM 560 OE2 GLU A 42 -6.220 -9.411 10.060 1.00 0.00 O ATOM 0 H GLU A 42 -4.127 -5.926 8.171 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.741 -5.260 10.648 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.923 -7.040 11.570 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.041 -6.455 10.353 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -4.393 -8.231 8.817 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -3.117 -8.759 9.896 1.00 0.00 H new ATOM 567 N ARG A 43 -1.648 -7.460 8.477 1.00 0.00 N ATOM 568 CA ARG A 43 -0.499 -8.274 8.101 1.00 0.00 C ATOM 569 C ARG A 43 0.797 -7.479 8.232 1.00 0.00 C ATOM 570 O ARG A 43 1.827 -8.014 8.641 1.00 0.00 O ATOM 571 CB ARG A 43 -0.654 -8.783 6.666 1.00 0.00 C ATOM 572 CG ARG A 43 -1.376 -10.117 6.568 1.00 0.00 C ATOM 573 CD ARG A 43 -0.998 -10.862 5.297 1.00 0.00 C ATOM 574 NE ARG A 43 -1.751 -12.105 5.147 1.00 0.00 N ATOM 575 CZ ARG A 43 -1.775 -12.819 4.027 1.00 0.00 C ATOM 576 NH1 ARG A 43 -1.091 -12.415 2.965 1.00 0.00 N ATOM 577 NH2 ARG A 43 -2.484 -13.939 3.968 1.00 0.00 N ATOM 0 H ARG A 43 -2.375 -7.401 7.764 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.453 -9.126 8.779 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -1.199 -8.041 6.083 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.334 -8.880 6.215 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.132 -10.729 7.436 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -2.453 -9.951 6.588 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.180 -10.222 4.434 1.00 0.00 H new ATOM 0 HD3 ARG A 43 0.069 -11.084 5.310 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.288 -12.443 5.946 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -0.545 -11.554 3.007 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.111 -12.965 2.106 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.011 -14.252 4.783 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.502 -14.487 3.108 1.00 0.00 H new ATOM 591 N ALA A 44 0.737 -6.198 7.882 1.00 0.00 N ATOM 592 CA ALA A 44 1.904 -5.329 7.962 1.00 0.00 C ATOM 593 C ALA A 44 1.764 -4.325 9.101 1.00 0.00 C ATOM 594 O ALA A 44 2.740 -3.700 9.514 1.00 0.00 O ATOM 595 CB ALA A 44 2.115 -4.605 6.641 1.00 0.00 C ATOM 0 H ALA A 44 -0.108 -5.740 7.540 1.00 0.00 H new ATOM 0 HA ALA A 44 2.776 -5.951 8.166 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.990 -3.960 6.716 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.269 -5.335 5.847 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.237 -4.001 6.413 1.00 0.00 H new ATOM 601 N GLY A 45 0.543 -4.175 9.605 1.00 0.00 N ATOM 602 CA GLY A 45 0.297 -3.245 10.691 1.00 0.00 C ATOM 603 C GLY A 45 0.238 -1.806 10.220 1.00 0.00 C ATOM 604 O GLY A 45 0.567 -0.885 10.968 1.00 0.00 O ATOM 0 H GLY A 45 -0.281 -4.681 9.280 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.642 -3.503 11.180 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.084 -3.347 11.438 1.00 0.00 H new ATOM 608 N VAL A 46 -0.181 -1.609 8.974 1.00 0.00 N ATOM 609 CA VAL A 46 -0.281 -0.272 8.403 1.00 0.00 C ATOM 610 C VAL A 46 -1.658 -0.037 7.792 1.00 0.00 C ATOM 611 O VAL A 46 -2.455 -0.965 7.653 1.00 0.00 O ATOM 612 CB VAL A 46 0.793 -0.040 7.324 1.00 0.00 C ATOM 613 CG1 VAL A 46 2.180 -0.022 7.947 1.00 0.00 C ATOM 614 CG2 VAL A 46 0.699 -1.105 6.242 1.00 0.00 C ATOM 0 H VAL A 46 -0.457 -2.359 8.341 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.123 0.433 9.219 1.00 0.00 H new ATOM 0 HB VAL A 46 0.616 0.931 6.862 1.00 0.00 H new ATOM 0 HG11 VAL A 46 2.926 0.143 7.170 1.00 0.00 H new ATOM 0 HG12 VAL A 46 2.238 0.781 8.682 1.00 0.00 H new ATOM 0 HG13 VAL A 46 2.371 -0.977 8.437 1.00 0.00 H new ATOM 0 HG21 VAL A 46 1.465 -0.926 5.488 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.850 -2.089 6.686 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -0.286 -1.064 5.776 1.00 0.00 H new ATOM 624 N LYS A 47 -1.933 1.211 7.427 1.00 0.00 N ATOM 625 CA LYS A 47 -3.213 1.570 6.829 1.00 0.00 C ATOM 626 C LYS A 47 -3.085 1.714 5.316 1.00 0.00 C ATOM 627 O LYS A 47 -2.228 2.447 4.823 1.00 0.00 O ATOM 628 CB LYS A 47 -3.734 2.875 7.434 1.00 0.00 C ATOM 629 CG LYS A 47 -5.249 2.982 7.438 1.00 0.00 C ATOM 630 CD LYS A 47 -5.712 4.338 7.943 1.00 0.00 C ATOM 631 CE LYS A 47 -5.850 5.339 6.806 1.00 0.00 C ATOM 632 NZ LYS A 47 -6.202 6.698 7.303 1.00 0.00 N ATOM 0 H LYS A 47 -1.285 1.991 7.535 1.00 0.00 H new ATOM 0 HA LYS A 47 -3.922 0.770 7.042 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.369 2.962 8.458 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.320 3.715 6.876 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -5.629 2.820 6.429 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -5.668 2.196 8.067 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.670 4.230 8.452 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.001 4.716 8.678 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.914 5.387 6.249 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.617 4.996 6.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.287 7.351 6.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.108 6.657 7.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.458 7.036 7.946 1.00 0.00 H new ATOM 646 N MET A 48 -3.944 1.011 4.584 1.00 0.00 N ATOM 647 CA MET A 48 -3.928 1.064 3.127 1.00 0.00 C ATOM 648 C MET A 48 -5.134 1.833 2.597 1.00 0.00 C ATOM 649 O MET A 48 -6.271 1.374 2.703 1.00 0.00 O ATOM 650 CB MET A 48 -3.914 -0.351 2.544 1.00 0.00 C ATOM 651 CG MET A 48 -2.551 -1.020 2.606 1.00 0.00 C ATOM 652 SD MET A 48 -2.601 -2.747 2.087 1.00 0.00 S ATOM 653 CE MET A 48 -0.960 -3.289 2.555 1.00 0.00 C ATOM 0 H MET A 48 -4.659 0.399 4.976 1.00 0.00 H new ATOM 0 HA MET A 48 -3.023 1.586 2.817 1.00 0.00 H new ATOM 0 HB2 MET A 48 -4.636 -0.965 3.083 1.00 0.00 H new ATOM 0 HB3 MET A 48 -4.243 -0.311 1.506 1.00 0.00 H new ATOM 0 HG2 MET A 48 -1.853 -0.474 1.971 1.00 0.00 H new ATOM 0 HG3 MET A 48 -2.168 -0.962 3.625 1.00 0.00 H new ATOM 0 HE1 MET A 48 -0.718 -4.212 2.028 1.00 0.00 H new ATOM 0 HE2 MET A 48 -0.234 -2.520 2.292 1.00 0.00 H new ATOM 0 HE3 MET A 48 -0.928 -3.466 3.630 1.00 0.00 H new ATOM 663 N VAL A 49 -4.878 3.006 2.027 1.00 0.00 N ATOM 664 CA VAL A 49 -5.943 3.839 1.481 1.00 0.00 C ATOM 665 C VAL A 49 -5.655 4.218 0.032 1.00 0.00 C ATOM 666 O VAL A 49 -4.760 5.015 -0.245 1.00 0.00 O ATOM 667 CB VAL A 49 -6.131 5.124 2.308 1.00 0.00 C ATOM 668 CG1 VAL A 49 -7.197 6.011 1.682 1.00 0.00 C ATOM 669 CG2 VAL A 49 -6.488 4.783 3.747 1.00 0.00 C ATOM 0 H VAL A 49 -3.942 3.401 1.931 1.00 0.00 H new ATOM 0 HA VAL A 49 -6.859 3.251 1.525 1.00 0.00 H new ATOM 0 HB VAL A 49 -5.190 5.674 2.311 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -7.316 6.914 2.280 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -6.896 6.283 0.670 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -8.144 5.472 1.646 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -6.617 5.703 4.318 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -7.416 4.211 3.766 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -5.687 4.191 4.190 1.00 0.00 H new ATOM 679 N MET A 50 -6.421 3.641 -0.888 1.00 0.00 N ATOM 680 CA MET A 50 -6.250 3.920 -2.309 1.00 0.00 C ATOM 681 C MET A 50 -6.881 5.258 -2.680 1.00 0.00 C ATOM 682 O MET A 50 -8.007 5.556 -2.279 1.00 0.00 O ATOM 683 CB MET A 50 -6.868 2.801 -3.149 1.00 0.00 C ATOM 684 CG MET A 50 -6.188 1.454 -2.961 1.00 0.00 C ATOM 685 SD MET A 50 -6.281 0.418 -4.433 1.00 0.00 S ATOM 686 CE MET A 50 -4.946 -0.735 -4.120 1.00 0.00 C ATOM 0 H MET A 50 -7.166 2.978 -0.675 1.00 0.00 H new ATOM 0 HA MET A 50 -5.181 3.972 -2.517 1.00 0.00 H new ATOM 0 HB2 MET A 50 -7.923 2.705 -2.892 1.00 0.00 H new ATOM 0 HB3 MET A 50 -6.820 3.079 -4.202 1.00 0.00 H new ATOM 0 HG2 MET A 50 -5.142 1.613 -2.699 1.00 0.00 H new ATOM 0 HG3 MET A 50 -6.651 0.931 -2.124 1.00 0.00 H new ATOM 0 HE1 MET A 50 -4.997 -1.554 -4.837 1.00 0.00 H new ATOM 0 HE2 MET A 50 -3.990 -0.222 -4.224 1.00 0.00 H new ATOM 0 HE3 MET A 50 -5.037 -1.131 -3.109 1.00 0.00 H new ATOM 696 N ILE A 51 -6.150 6.060 -3.448 1.00 0.00 N ATOM 697 CA ILE A 51 -6.640 7.365 -3.873 1.00 0.00 C ATOM 698 C ILE A 51 -7.246 7.296 -5.271 1.00 0.00 C ATOM 699 O ILE A 51 -6.721 6.616 -6.152 1.00 0.00 O ATOM 700 CB ILE A 51 -5.517 8.418 -3.865 1.00 0.00 C ATOM 701 CG1 ILE A 51 -4.672 8.284 -2.596 1.00 0.00 C ATOM 702 CG2 ILE A 51 -6.102 9.818 -3.972 1.00 0.00 C ATOM 703 CD1 ILE A 51 -5.440 8.573 -1.325 1.00 0.00 C ATOM 0 H ILE A 51 -5.217 5.828 -3.788 1.00 0.00 H new ATOM 0 HA ILE A 51 -7.409 7.661 -3.160 1.00 0.00 H new ATOM 0 HB ILE A 51 -4.873 8.248 -4.728 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -4.267 7.273 -2.544 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -3.823 8.965 -2.661 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -5.295 10.551 -3.965 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -6.665 9.907 -4.901 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -6.765 10.001 -3.127 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -4.779 8.459 -0.466 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -5.823 9.593 -1.355 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -6.273 7.876 -1.237 1.00 0.00 H new ATOM 827 N ASP A 61 -4.011 4.450 -14.213 1.00 0.00 N ATOM 828 CA ASP A 61 -3.552 3.791 -12.995 1.00 0.00 C ATOM 829 C ASP A 61 -4.173 4.437 -11.761 1.00 0.00 C ATOM 830 O ASP A 61 -4.751 5.522 -11.838 1.00 0.00 O ATOM 831 CB ASP A 61 -2.026 3.848 -12.903 1.00 0.00 C ATOM 832 CG ASP A 61 -1.361 2.676 -13.598 1.00 0.00 C ATOM 833 OD1 ASP A 61 -1.420 1.553 -13.055 1.00 0.00 O ATOM 834 OD2 ASP A 61 -0.781 2.882 -14.684 1.00 0.00 O ATOM 0 HA ASP A 61 -3.867 2.748 -13.034 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -1.672 4.779 -13.347 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -1.728 3.862 -11.855 1.00 0.00 H new ATOM 839 N LYS A 62 -4.051 3.764 -10.622 1.00 0.00 N ATOM 840 CA LYS A 62 -4.599 4.271 -9.370 1.00 0.00 C ATOM 841 C LYS A 62 -3.526 4.323 -8.287 1.00 0.00 C ATOM 842 O LYS A 62 -2.993 3.299 -7.859 1.00 0.00 O ATOM 843 CB LYS A 62 -5.764 3.394 -8.907 1.00 0.00 C ATOM 844 CG LYS A 62 -6.819 3.169 -9.976 1.00 0.00 C ATOM 845 CD LYS A 62 -7.893 4.242 -9.935 1.00 0.00 C ATOM 846 CE LYS A 62 -9.220 3.724 -10.468 1.00 0.00 C ATOM 847 NZ LYS A 62 -9.994 3.001 -9.421 1.00 0.00 N ATOM 0 H LYS A 62 -3.577 2.865 -10.540 1.00 0.00 H new ATOM 0 HA LYS A 62 -4.962 5.284 -9.545 1.00 0.00 H new ATOM 0 HB2 LYS A 62 -5.375 2.429 -8.584 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -6.232 3.856 -8.038 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -6.347 3.163 -10.958 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -7.277 2.190 -9.836 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -8.022 4.590 -8.910 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -7.573 5.101 -10.525 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -9.811 4.559 -10.845 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -9.037 3.057 -11.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -10.892 2.664 -9.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -9.441 2.189 -9.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -10.191 3.645 -8.628 1.00 0.00 H new ATOM 861 N PRO A 63 -3.202 5.542 -7.832 1.00 0.00 N ATOM 862 CA PRO A 63 -2.191 5.755 -6.792 1.00 0.00 C ATOM 863 C PRO A 63 -2.652 5.260 -5.425 1.00 0.00 C ATOM 864 O PRO A 63 -3.598 5.796 -4.846 1.00 0.00 O ATOM 865 CB PRO A 63 -2.013 7.276 -6.777 1.00 0.00 C ATOM 866 CG PRO A 63 -3.301 7.813 -7.297 1.00 0.00 C ATOM 867 CD PRO A 63 -3.797 6.806 -8.297 1.00 0.00 C ATOM 0 HA PRO A 63 -1.272 5.206 -6.998 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -1.810 7.641 -5.770 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -1.175 7.583 -7.403 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -4.021 7.949 -6.490 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -3.157 8.788 -7.763 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -4.886 6.756 -8.311 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -3.476 7.053 -9.309 1.00 0.00 H new ATOM 875 N LEU A 64 -1.978 4.236 -4.914 1.00 0.00 N ATOM 876 CA LEU A 64 -2.319 3.668 -3.614 1.00 0.00 C ATOM 877 C LEU A 64 -1.461 4.280 -2.511 1.00 0.00 C ATOM 878 O LEU A 64 -0.235 4.164 -2.527 1.00 0.00 O ATOM 879 CB LEU A 64 -2.136 2.150 -3.634 1.00 0.00 C ATOM 880 CG LEU A 64 -1.796 1.496 -2.295 1.00 0.00 C ATOM 881 CD1 LEU A 64 -2.971 1.602 -1.335 1.00 0.00 C ATOM 882 CD2 LEU A 64 -1.398 0.041 -2.496 1.00 0.00 C ATOM 0 H LEU A 64 -1.192 3.782 -5.380 1.00 0.00 H new ATOM 0 HA LEU A 64 -3.364 3.899 -3.407 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -3.053 1.699 -4.013 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -1.345 1.909 -4.344 1.00 0.00 H new ATOM 0 HG LEU A 64 -0.949 2.026 -1.860 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -2.710 1.131 -0.387 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -3.208 2.652 -1.165 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -3.838 1.099 -1.764 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -1.160 -0.408 -1.532 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -2.224 -0.502 -2.955 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.525 -0.011 -3.146 1.00 0.00 H new ATOM 894 N ARG A 65 -2.113 4.931 -1.553 1.00 0.00 N ATOM 895 CA ARG A 65 -1.410 5.560 -0.442 1.00 0.00 C ATOM 896 C ARG A 65 -1.398 4.647 0.781 1.00 0.00 C ATOM 897 O ARG A 65 -2.450 4.277 1.302 1.00 0.00 O ATOM 898 CB ARG A 65 -2.065 6.896 -0.087 1.00 0.00 C ATOM 899 CG ARG A 65 -1.179 7.807 0.747 1.00 0.00 C ATOM 900 CD ARG A 65 -1.973 8.953 1.355 1.00 0.00 C ATOM 901 NE ARG A 65 -1.112 10.060 1.761 1.00 0.00 N ATOM 902 CZ ARG A 65 -1.536 11.099 2.471 1.00 0.00 C ATOM 903 NH1 ARG A 65 -2.804 11.172 2.852 1.00 0.00 N ATOM 904 NH2 ARG A 65 -0.692 12.068 2.802 1.00 0.00 N ATOM 0 H ARG A 65 -3.127 5.036 -1.524 1.00 0.00 H new ATOM 0 HA ARG A 65 -0.380 5.738 -0.751 1.00 0.00 H new ATOM 0 HB2 ARG A 65 -2.339 7.412 -1.007 1.00 0.00 H new ATOM 0 HB3 ARG A 65 -2.989 6.704 0.458 1.00 0.00 H new ATOM 0 HG2 ARG A 65 -0.706 7.229 1.541 1.00 0.00 H new ATOM 0 HG3 ARG A 65 -0.379 8.207 0.125 1.00 0.00 H new ATOM 0 HD2 ARG A 65 -2.706 9.310 0.632 1.00 0.00 H new ATOM 0 HD3 ARG A 65 -2.529 8.590 2.219 1.00 0.00 H new ATOM 0 HE ARG A 65 -0.131 10.034 1.484 1.00 0.00 H new ATOM 0 HH11 ARG A 65 -3.456 10.429 2.600 1.00 0.00 H new ATOM 0 HH12 ARG A 65 -3.127 11.971 3.397 1.00 0.00 H new ATOM 0 HH21 ARG A 65 0.284 12.016 2.511 1.00 0.00 H new ATOM 0 HH22 ARG A 65 -1.019 12.865 3.347 1.00 0.00 H new ATOM 918 N ILE A 66 -0.201 4.287 1.231 1.00 0.00 N ATOM 919 CA ILE A 66 -0.052 3.417 2.392 1.00 0.00 C ATOM 920 C ILE A 66 0.529 4.179 3.578 1.00 0.00 C ATOM 921 O ILE A 66 1.711 4.524 3.591 1.00 0.00 O ATOM 922 CB ILE A 66 0.852 2.210 2.079 1.00 0.00 C ATOM 923 CG1 ILE A 66 0.287 1.414 0.901 1.00 0.00 C ATOM 924 CG2 ILE A 66 0.995 1.323 3.306 1.00 0.00 C ATOM 925 CD1 ILE A 66 1.077 0.164 0.582 1.00 0.00 C ATOM 0 H ILE A 66 0.679 4.584 0.810 1.00 0.00 H new ATOM 0 HA ILE A 66 -1.049 3.057 2.647 1.00 0.00 H new ATOM 0 HB ILE A 66 1.841 2.577 1.804 1.00 0.00 H new ATOM 0 HG12 ILE A 66 -0.744 1.136 1.122 1.00 0.00 H new ATOM 0 HG13 ILE A 66 0.263 2.054 0.019 1.00 0.00 H new ATOM 0 HG21 ILE A 66 1.637 0.474 3.069 1.00 0.00 H new ATOM 0 HG22 ILE A 66 1.438 1.897 4.120 1.00 0.00 H new ATOM 0 HG23 ILE A 66 0.013 0.961 3.610 1.00 0.00 H new ATOM 0 HD11 ILE A 66 0.619 -0.350 -0.263 1.00 0.00 H new ATOM 0 HD12 ILE A 66 2.102 0.436 0.330 1.00 0.00 H new ATOM 0 HD13 ILE A 66 1.080 -0.496 1.450 1.00 0.00 H new ATOM 937 N THR A 67 -0.310 4.438 4.576 1.00 0.00 N ATOM 938 CA THR A 67 0.119 5.159 5.768 1.00 0.00 C ATOM 939 C THR A 67 0.432 4.197 6.909 1.00 0.00 C ATOM 940 O THR A 67 -0.016 3.051 6.908 1.00 0.00 O ATOM 941 CB THR A 67 -0.953 6.161 6.236 1.00 0.00 C ATOM 942 OG1 THR A 67 -2.260 5.642 5.965 1.00 0.00 O ATOM 943 CG2 THR A 67 -0.780 7.502 5.540 1.00 0.00 C ATOM 0 H THR A 67 -1.291 4.159 4.582 1.00 0.00 H new ATOM 0 HA THR A 67 1.023 5.706 5.498 1.00 0.00 H new ATOM 0 HB THR A 67 -0.837 6.309 7.310 1.00 0.00 H new ATOM 0 HG1 THR A 67 -2.936 6.284 6.267 1.00 0.00 H new ATOM 0 HG21 THR A 67 -1.548 8.193 5.886 1.00 0.00 H new ATOM 0 HG22 THR A 67 0.205 7.908 5.772 1.00 0.00 H new ATOM 0 HG23 THR A 67 -0.872 7.367 4.462 1.00 0.00 H new ATOM 951 N GLY A 68 1.203 4.671 7.883 1.00 0.00 N ATOM 952 CA GLY A 68 1.562 3.840 9.017 1.00 0.00 C ATOM 953 C GLY A 68 2.944 4.155 9.552 1.00 0.00 C ATOM 954 O GLY A 68 3.248 5.306 9.866 1.00 0.00 O ATOM 0 H GLY A 68 1.585 5.616 7.907 1.00 0.00 H new ATOM 0 HA2 GLY A 68 0.828 3.978 9.811 1.00 0.00 H new ATOM 0 HA3 GLY A 68 1.520 2.791 8.723 1.00 0.00 H new ATOM 958 N ASP A 69 3.783 3.131 9.658 1.00 0.00 N ATOM 959 CA ASP A 69 5.142 3.304 10.161 1.00 0.00 C ATOM 960 C ASP A 69 6.151 3.275 9.018 1.00 0.00 C ATOM 961 O ASP A 69 5.884 2.756 7.933 1.00 0.00 O ATOM 962 CB ASP A 69 5.474 2.212 11.179 1.00 0.00 C ATOM 963 CG ASP A 69 5.169 2.635 12.602 1.00 0.00 C ATOM 964 OD1 ASP A 69 3.993 2.938 12.892 1.00 0.00 O ATOM 965 OD2 ASP A 69 6.107 2.664 13.426 1.00 0.00 O ATOM 0 H ASP A 69 3.547 2.172 9.403 1.00 0.00 H new ATOM 0 HA ASP A 69 5.202 4.276 10.650 1.00 0.00 H new ATOM 0 HB2 ASP A 69 4.906 1.313 10.941 1.00 0.00 H new ATOM 0 HB3 ASP A 69 6.530 1.953 11.098 1.00 0.00 H new ATOM 970 N PRO A 70 7.340 3.847 9.263 1.00 0.00 N ATOM 971 CA PRO A 70 8.413 3.901 8.266 1.00 0.00 C ATOM 972 C PRO A 70 9.019 2.528 7.993 1.00 0.00 C ATOM 973 O PRO A 70 9.471 2.249 6.882 1.00 0.00 O ATOM 974 CB PRO A 70 9.450 4.824 8.911 1.00 0.00 C ATOM 975 CG PRO A 70 9.206 4.703 10.375 1.00 0.00 C ATOM 976 CD PRO A 70 7.727 4.484 10.533 1.00 0.00 C ATOM 0 HA PRO A 70 8.054 4.251 7.298 1.00 0.00 H new ATOM 0 HB2 PRO A 70 10.465 4.521 8.652 1.00 0.00 H new ATOM 0 HB3 PRO A 70 9.329 5.853 8.573 1.00 0.00 H new ATOM 0 HG2 PRO A 70 9.771 3.872 10.797 1.00 0.00 H new ATOM 0 HG3 PRO A 70 9.525 5.604 10.899 1.00 0.00 H new ATOM 0 HD2 PRO A 70 7.504 3.845 11.388 1.00 0.00 H new ATOM 0 HD3 PRO A 70 7.196 5.423 10.690 1.00 0.00 H new ATOM 984 N TYR A 71 9.026 1.676 9.012 1.00 0.00 N ATOM 985 CA TYR A 71 9.579 0.333 8.881 1.00 0.00 C ATOM 986 C TYR A 71 8.524 -0.643 8.371 1.00 0.00 C ATOM 987 O TYR A 71 8.848 -1.671 7.776 1.00 0.00 O ATOM 988 CB TYR A 71 10.127 -0.148 10.226 1.00 0.00 C ATOM 989 CG TYR A 71 10.619 -1.577 10.202 1.00 0.00 C ATOM 990 CD1 TYR A 71 11.528 -2.004 9.242 1.00 0.00 C ATOM 991 CD2 TYR A 71 10.175 -2.501 11.140 1.00 0.00 C ATOM 992 CE1 TYR A 71 11.979 -3.310 9.216 1.00 0.00 C ATOM 993 CE2 TYR A 71 10.622 -3.808 11.123 1.00 0.00 C ATOM 994 CZ TYR A 71 11.524 -4.208 10.159 1.00 0.00 C ATOM 995 OH TYR A 71 11.971 -5.509 10.137 1.00 0.00 O ATOM 0 H TYR A 71 8.655 1.891 9.938 1.00 0.00 H new ATOM 0 HA TYR A 71 10.393 0.371 8.157 1.00 0.00 H new ATOM 0 HB2 TYR A 71 10.946 0.504 10.530 1.00 0.00 H new ATOM 0 HB3 TYR A 71 9.347 -0.054 10.982 1.00 0.00 H new ATOM 0 HD1 TYR A 71 11.888 -1.303 8.503 1.00 0.00 H new ATOM 0 HD2 TYR A 71 9.468 -2.192 11.896 1.00 0.00 H new ATOM 0 HE1 TYR A 71 12.684 -3.626 8.461 1.00 0.00 H new ATOM 0 HE2 TYR A 71 10.267 -4.513 11.860 1.00 0.00 H new ATOM 0 HH TYR A 71 11.555 -6.010 10.869 1.00 0.00 H new ATOM 1005 N LYS A 72 7.259 -0.313 8.607 1.00 0.00 N ATOM 1006 CA LYS A 72 6.153 -1.158 8.170 1.00 0.00 C ATOM 1007 C LYS A 72 5.676 -0.754 6.779 1.00 0.00 C ATOM 1008 O LYS A 72 5.642 -1.574 5.861 1.00 0.00 O ATOM 1009 CB LYS A 72 4.993 -1.069 9.164 1.00 0.00 C ATOM 1010 CG LYS A 72 5.409 -1.302 10.607 1.00 0.00 C ATOM 1011 CD LYS A 72 4.214 -1.635 11.484 1.00 0.00 C ATOM 1012 CE LYS A 72 4.611 -2.527 12.651 1.00 0.00 C ATOM 1013 NZ LYS A 72 3.434 -3.219 13.245 1.00 0.00 N ATOM 0 H LYS A 72 6.974 0.534 9.099 1.00 0.00 H new ATOM 0 HA LYS A 72 6.510 -2.187 8.128 1.00 0.00 H new ATOM 0 HB2 LYS A 72 4.530 -0.085 9.082 1.00 0.00 H new ATOM 0 HB3 LYS A 72 4.234 -1.802 8.891 1.00 0.00 H new ATOM 0 HG2 LYS A 72 6.132 -2.116 10.651 1.00 0.00 H new ATOM 0 HG3 LYS A 72 5.907 -0.412 10.991 1.00 0.00 H new ATOM 0 HD2 LYS A 72 3.771 -0.714 11.863 1.00 0.00 H new ATOM 0 HD3 LYS A 72 3.451 -2.134 10.887 1.00 0.00 H new ATOM 0 HE2 LYS A 72 5.335 -3.268 12.312 1.00 0.00 H new ATOM 0 HE3 LYS A 72 5.104 -1.927 13.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 3.746 -3.817 14.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 2.754 -2.512 13.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 2.979 -3.812 12.522 1.00 0.00 H new ATOM 1027 N VAL A 73 5.310 0.515 6.629 1.00 0.00 N ATOM 1028 CA VAL A 73 4.838 1.029 5.348 1.00 0.00 C ATOM 1029 C VAL A 73 5.696 0.513 4.199 1.00 0.00 C ATOM 1030 O VAL A 73 5.178 0.090 3.166 1.00 0.00 O ATOM 1031 CB VAL A 73 4.841 2.569 5.326 1.00 0.00 C ATOM 1032 CG1 VAL A 73 4.739 3.082 3.897 1.00 0.00 C ATOM 1033 CG2 VAL A 73 3.707 3.116 6.180 1.00 0.00 C ATOM 0 H VAL A 73 5.331 1.206 7.379 1.00 0.00 H new ATOM 0 HA VAL A 73 3.815 0.673 5.221 1.00 0.00 H new ATOM 0 HB VAL A 73 5.783 2.920 5.747 1.00 0.00 H new ATOM 0 HG11 VAL A 73 4.742 4.172 3.901 1.00 0.00 H new ATOM 0 HG12 VAL A 73 5.588 2.718 3.318 1.00 0.00 H new ATOM 0 HG13 VAL A 73 3.813 2.724 3.447 1.00 0.00 H new ATOM 0 HG21 VAL A 73 3.724 4.206 6.153 1.00 0.00 H new ATOM 0 HG22 VAL A 73 2.754 2.758 5.791 1.00 0.00 H new ATOM 0 HG23 VAL A 73 3.830 2.777 7.209 1.00 0.00 H new ATOM 1043 N GLN A 74 7.011 0.550 4.387 1.00 0.00 N ATOM 1044 CA GLN A 74 7.942 0.087 3.365 1.00 0.00 C ATOM 1045 C GLN A 74 7.749 -1.401 3.087 1.00 0.00 C ATOM 1046 O GLN A 74 7.931 -1.859 1.960 1.00 0.00 O ATOM 1047 CB GLN A 74 9.384 0.352 3.800 1.00 0.00 C ATOM 1048 CG GLN A 74 9.862 -0.563 4.915 1.00 0.00 C ATOM 1049 CD GLN A 74 11.373 -0.669 4.976 1.00 0.00 C ATOM 1050 OE1 GLN A 74 12.069 0.324 5.187 1.00 0.00 O ATOM 1051 NE2 GLN A 74 11.890 -1.879 4.791 1.00 0.00 N ATOM 0 H GLN A 74 7.456 0.896 5.237 1.00 0.00 H new ATOM 0 HA GLN A 74 7.739 0.640 2.448 1.00 0.00 H new ATOM 0 HB2 GLN A 74 10.042 0.235 2.939 1.00 0.00 H new ATOM 0 HB3 GLN A 74 9.471 1.388 4.129 1.00 0.00 H new ATOM 0 HG2 GLN A 74 9.489 -0.192 5.869 1.00 0.00 H new ATOM 0 HG3 GLN A 74 9.437 -1.557 4.772 1.00 0.00 H new ATOM 0 HE21 GLN A 74 11.276 -2.675 4.619 1.00 0.00 H new ATOM 0 HE22 GLN A 74 12.901 -2.012 4.821 1.00 0.00 H new ATOM 1060 N GLN A 75 7.379 -2.148 4.122 1.00 0.00 N ATOM 1061 CA GLN A 75 7.162 -3.583 3.988 1.00 0.00 C ATOM 1062 C GLN A 75 5.839 -3.871 3.285 1.00 0.00 C ATOM 1063 O GLN A 75 5.785 -4.658 2.342 1.00 0.00 O ATOM 1064 CB GLN A 75 7.178 -4.253 5.363 1.00 0.00 C ATOM 1065 CG GLN A 75 8.562 -4.328 5.987 1.00 0.00 C ATOM 1066 CD GLN A 75 9.434 -5.390 5.347 1.00 0.00 C ATOM 1067 OE1 GLN A 75 10.122 -5.132 4.358 1.00 0.00 O ATOM 1068 NE2 GLN A 75 9.411 -6.593 5.909 1.00 0.00 N ATOM 0 H GLN A 75 7.223 -1.783 5.062 1.00 0.00 H new ATOM 0 HA GLN A 75 7.971 -3.992 3.382 1.00 0.00 H new ATOM 0 HB2 GLN A 75 6.516 -3.705 6.033 1.00 0.00 H new ATOM 0 HB3 GLN A 75 6.775 -5.261 5.271 1.00 0.00 H new ATOM 0 HG2 GLN A 75 9.051 -3.358 5.895 1.00 0.00 H new ATOM 0 HG3 GLN A 75 8.465 -4.536 7.052 1.00 0.00 H new ATOM 0 HE21 GLN A 75 8.826 -6.762 6.727 1.00 0.00 H new ATOM 0 HE22 GLN A 75 9.978 -7.348 5.522 1.00 0.00 H new ATOM 1077 N ALA A 76 4.774 -3.227 3.752 1.00 0.00 N ATOM 1078 CA ALA A 76 3.452 -3.412 3.168 1.00 0.00 C ATOM 1079 C ALA A 76 3.460 -3.088 1.678 1.00 0.00 C ATOM 1080 O ALA A 76 2.866 -3.804 0.872 1.00 0.00 O ATOM 1081 CB ALA A 76 2.429 -2.550 3.892 1.00 0.00 C ATOM 0 H ALA A 76 4.802 -2.572 4.534 1.00 0.00 H new ATOM 0 HA ALA A 76 3.174 -4.460 3.284 1.00 0.00 H new ATOM 0 HB1 ALA A 76 1.446 -2.699 3.445 1.00 0.00 H new ATOM 0 HB2 ALA A 76 2.395 -2.832 4.944 1.00 0.00 H new ATOM 0 HB3 ALA A 76 2.712 -1.501 3.806 1.00 0.00 H new ATOM 1087 N LYS A 77 4.137 -2.002 1.317 1.00 0.00 N ATOM 1088 CA LYS A 77 4.224 -1.582 -0.076 1.00 0.00 C ATOM 1089 C LYS A 77 4.581 -2.759 -0.978 1.00 0.00 C ATOM 1090 O LYS A 77 4.075 -2.872 -2.094 1.00 0.00 O ATOM 1091 CB LYS A 77 5.266 -0.472 -0.231 1.00 0.00 C ATOM 1092 CG LYS A 77 5.765 -0.301 -1.655 1.00 0.00 C ATOM 1093 CD LYS A 77 6.967 0.626 -1.718 1.00 0.00 C ATOM 1094 CE LYS A 77 8.251 -0.100 -1.347 1.00 0.00 C ATOM 1095 NZ LYS A 77 8.824 -0.841 -2.505 1.00 0.00 N ATOM 0 H LYS A 77 4.633 -1.397 1.971 1.00 0.00 H new ATOM 0 HA LYS A 77 3.248 -1.200 -0.376 1.00 0.00 H new ATOM 0 HB2 LYS A 77 4.835 0.469 0.110 1.00 0.00 H new ATOM 0 HB3 LYS A 77 6.114 -0.688 0.419 1.00 0.00 H new ATOM 0 HG2 LYS A 77 6.033 -1.274 -2.067 1.00 0.00 H new ATOM 0 HG3 LYS A 77 4.964 0.098 -2.277 1.00 0.00 H new ATOM 0 HD2 LYS A 77 7.058 1.038 -2.723 1.00 0.00 H new ATOM 0 HD3 LYS A 77 6.815 1.467 -1.042 1.00 0.00 H new ATOM 0 HE2 LYS A 77 8.982 0.620 -0.979 1.00 0.00 H new ATOM 0 HE3 LYS A 77 8.052 -0.797 -0.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 8.956 -1.840 -2.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 8.175 -0.775 -3.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 9.742 -0.426 -2.763 1.00 0.00 H new ATOM 1109 N GLU A 78 5.454 -3.632 -0.486 1.00 0.00 N ATOM 1110 CA GLU A 78 5.878 -4.800 -1.250 1.00 0.00 C ATOM 1111 C GLU A 78 4.746 -5.819 -1.357 1.00 0.00 C ATOM 1112 O GLU A 78 4.491 -6.367 -2.429 1.00 0.00 O ATOM 1113 CB GLU A 78 7.101 -5.448 -0.597 1.00 0.00 C ATOM 1114 CG GLU A 78 8.331 -4.555 -0.589 1.00 0.00 C ATOM 1115 CD GLU A 78 9.172 -4.711 -1.841 1.00 0.00 C ATOM 1116 OE1 GLU A 78 8.939 -5.679 -2.595 1.00 0.00 O ATOM 1117 OE2 GLU A 78 10.063 -3.865 -2.067 1.00 0.00 O ATOM 0 H GLU A 78 5.881 -3.553 0.437 1.00 0.00 H new ATOM 0 HA GLU A 78 6.144 -4.469 -2.254 1.00 0.00 H new ATOM 0 HB2 GLU A 78 6.853 -5.720 0.429 1.00 0.00 H new ATOM 0 HB3 GLU A 78 7.337 -6.373 -1.124 1.00 0.00 H new ATOM 0 HG2 GLU A 78 8.020 -3.515 -0.492 1.00 0.00 H new ATOM 0 HG3 GLU A 78 8.940 -4.789 0.285 1.00 0.00 H new ATOM 1124 N MET A 79 4.073 -6.067 -0.239 1.00 0.00 N ATOM 1125 CA MET A 79 2.969 -7.019 -0.208 1.00 0.00 C ATOM 1126 C MET A 79 1.961 -6.719 -1.313 1.00 0.00 C ATOM 1127 O MET A 79 1.523 -7.621 -2.029 1.00 0.00 O ATOM 1128 CB MET A 79 2.274 -6.982 1.155 1.00 0.00 C ATOM 1129 CG MET A 79 2.977 -7.811 2.218 1.00 0.00 C ATOM 1130 SD MET A 79 2.636 -7.228 3.890 1.00 0.00 S ATOM 1131 CE MET A 79 0.849 -7.340 3.931 1.00 0.00 C ATOM 0 H MET A 79 4.272 -5.622 0.657 1.00 0.00 H new ATOM 0 HA MET A 79 3.377 -8.016 -0.373 1.00 0.00 H new ATOM 0 HB2 MET A 79 2.212 -5.948 1.494 1.00 0.00 H new ATOM 0 HB3 MET A 79 1.251 -7.342 1.042 1.00 0.00 H new ATOM 0 HG2 MET A 79 2.663 -8.851 2.129 1.00 0.00 H new ATOM 0 HG3 MET A 79 4.052 -7.786 2.041 1.00 0.00 H new ATOM 0 HE1 MET A 79 0.487 -7.029 4.911 1.00 0.00 H new ATOM 0 HE2 MET A 79 0.426 -6.690 3.165 1.00 0.00 H new ATOM 0 HE3 MET A 79 0.545 -8.369 3.742 1.00 0.00 H new ATOM 1141 N VAL A 80 1.597 -5.448 -1.447 1.00 0.00 N ATOM 1142 CA VAL A 80 0.641 -5.030 -2.466 1.00 0.00 C ATOM 1143 C VAL A 80 1.271 -5.058 -3.854 1.00 0.00 C ATOM 1144 O VAL A 80 0.723 -5.650 -4.785 1.00 0.00 O ATOM 1145 CB VAL A 80 0.105 -3.613 -2.186 1.00 0.00 C ATOM 1146 CG1 VAL A 80 -1.081 -3.303 -3.086 1.00 0.00 C ATOM 1147 CG2 VAL A 80 -0.274 -3.468 -0.720 1.00 0.00 C ATOM 0 H VAL A 80 1.949 -4.690 -0.863 1.00 0.00 H new ATOM 0 HA VAL A 80 -0.188 -5.737 -2.432 1.00 0.00 H new ATOM 0 HB VAL A 80 0.894 -2.894 -2.406 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -1.446 -2.298 -2.874 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -0.772 -3.364 -4.129 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -1.877 -4.025 -2.901 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -0.651 -2.461 -0.539 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -1.047 -4.195 -0.470 1.00 0.00 H new ATOM 0 HG23 VAL A 80 0.604 -3.644 -0.098 1.00 0.00 H new ATOM 1157 N LEU A 81 2.426 -4.415 -3.987 1.00 0.00 N ATOM 1158 CA LEU A 81 3.132 -4.366 -5.263 1.00 0.00 C ATOM 1159 C LEU A 81 3.203 -5.750 -5.899 1.00 0.00 C ATOM 1160 O LEU A 81 3.133 -5.885 -7.120 1.00 0.00 O ATOM 1161 CB LEU A 81 4.544 -3.810 -5.065 1.00 0.00 C ATOM 1162 CG LEU A 81 4.665 -2.286 -5.022 1.00 0.00 C ATOM 1163 CD1 LEU A 81 6.045 -1.875 -4.535 1.00 0.00 C ATOM 1164 CD2 LEU A 81 4.382 -1.690 -6.394 1.00 0.00 C ATOM 0 H LEU A 81 2.893 -3.920 -3.227 1.00 0.00 H new ATOM 0 HA LEU A 81 2.579 -3.707 -5.932 1.00 0.00 H new ATOM 0 HB2 LEU A 81 4.944 -4.213 -4.135 1.00 0.00 H new ATOM 0 HB3 LEU A 81 5.176 -4.182 -5.871 1.00 0.00 H new ATOM 0 HG LEU A 81 3.925 -1.901 -4.321 1.00 0.00 H new ATOM 0 HD11 LEU A 81 6.113 -0.787 -4.511 1.00 0.00 H new ATOM 0 HD12 LEU A 81 6.210 -2.271 -3.533 1.00 0.00 H new ATOM 0 HD13 LEU A 81 6.802 -2.271 -5.211 1.00 0.00 H new ATOM 0 HD21 LEU A 81 4.472 -0.605 -6.345 1.00 0.00 H new ATOM 0 HD22 LEU A 81 5.099 -2.082 -7.116 1.00 0.00 H new ATOM 0 HD23 LEU A 81 3.372 -1.956 -6.705 1.00 0.00 H new ATOM 1176 N GLU A 82 3.339 -6.774 -5.063 1.00 0.00 N ATOM 1177 CA GLU A 82 3.417 -8.148 -5.546 1.00 0.00 C ATOM 1178 C GLU A 82 2.034 -8.672 -5.924 1.00 0.00 C ATOM 1179 O GLU A 82 1.895 -9.491 -6.832 1.00 0.00 O ATOM 1180 CB GLU A 82 4.043 -9.051 -4.481 1.00 0.00 C ATOM 1181 CG GLU A 82 4.670 -10.315 -5.046 1.00 0.00 C ATOM 1182 CD GLU A 82 3.683 -11.461 -5.146 1.00 0.00 C ATOM 1183 OE1 GLU A 82 2.463 -11.196 -5.136 1.00 0.00 O ATOM 1184 OE2 GLU A 82 4.130 -12.624 -5.234 1.00 0.00 O ATOM 0 H GLU A 82 3.397 -6.679 -4.049 1.00 0.00 H new ATOM 0 HA GLU A 82 4.046 -8.158 -6.436 1.00 0.00 H new ATOM 0 HB2 GLU A 82 4.804 -8.488 -3.941 1.00 0.00 H new ATOM 0 HB3 GLU A 82 3.278 -9.328 -3.756 1.00 0.00 H new ATOM 0 HG2 GLU A 82 5.077 -10.104 -6.035 1.00 0.00 H new ATOM 0 HG3 GLU A 82 5.506 -10.615 -4.415 1.00 0.00 H new ATOM 1191 N LEU A 83 1.014 -8.193 -5.219 1.00 0.00 N ATOM 1192 CA LEU A 83 -0.358 -8.612 -5.480 1.00 0.00 C ATOM 1193 C LEU A 83 -0.768 -8.278 -6.910 1.00 0.00 C ATOM 1194 O LEU A 83 -1.565 -8.991 -7.521 1.00 0.00 O ATOM 1195 CB LEU A 83 -1.314 -7.939 -4.493 1.00 0.00 C ATOM 1196 CG LEU A 83 -2.687 -8.592 -4.336 1.00 0.00 C ATOM 1197 CD1 LEU A 83 -3.542 -8.339 -5.568 1.00 0.00 C ATOM 1198 CD2 LEU A 83 -2.542 -10.086 -4.083 1.00 0.00 C ATOM 0 H LEU A 83 1.112 -7.515 -4.463 1.00 0.00 H new ATOM 0 HA LEU A 83 -0.412 -9.693 -5.350 1.00 0.00 H new ATOM 0 HB2 LEU A 83 -0.834 -7.911 -3.515 1.00 0.00 H new ATOM 0 HB3 LEU A 83 -1.459 -6.905 -4.807 1.00 0.00 H new ATOM 0 HG LEU A 83 -3.184 -8.145 -3.475 1.00 0.00 H new ATOM 0 HD11 LEU A 83 -4.516 -8.811 -5.438 1.00 0.00 H new ATOM 0 HD12 LEU A 83 -3.675 -7.266 -5.705 1.00 0.00 H new ATOM 0 HD13 LEU A 83 -3.049 -8.758 -6.445 1.00 0.00 H new ATOM 0 HD21 LEU A 83 -3.530 -10.534 -3.974 1.00 0.00 H new ATOM 0 HD22 LEU A 83 -2.024 -10.549 -4.923 1.00 0.00 H new ATOM 0 HD23 LEU A 83 -1.968 -10.246 -3.170 1.00 0.00 H new ATOM 1210 N ILE A 84 -0.217 -7.190 -7.439 1.00 0.00 N ATOM 1211 CA ILE A 84 -0.523 -6.764 -8.799 1.00 0.00 C ATOM 1212 C ILE A 84 0.453 -7.374 -9.799 1.00 0.00 C ATOM 1213 O ILE A 84 0.135 -7.524 -10.979 1.00 0.00 O ATOM 1214 CB ILE A 84 -0.483 -5.230 -8.930 1.00 0.00 C ATOM 1215 CG1 ILE A 84 0.913 -4.703 -8.591 1.00 0.00 C ATOM 1216 CG2 ILE A 84 -1.529 -4.593 -8.027 1.00 0.00 C ATOM 1217 CD1 ILE A 84 1.251 -3.400 -9.280 1.00 0.00 C ATOM 0 H ILE A 84 0.443 -6.588 -6.947 1.00 0.00 H new ATOM 0 HA ILE A 84 -1.531 -7.114 -9.020 1.00 0.00 H new ATOM 0 HB ILE A 84 -0.711 -4.963 -9.962 1.00 0.00 H new ATOM 0 HG12 ILE A 84 0.988 -4.564 -7.512 1.00 0.00 H new ATOM 0 HG13 ILE A 84 1.653 -5.454 -8.868 1.00 0.00 H new ATOM 0 HG21 ILE A 84 -1.488 -3.509 -8.131 1.00 0.00 H new ATOM 0 HG22 ILE A 84 -2.520 -4.948 -8.311 1.00 0.00 H new ATOM 0 HG23 ILE A 84 -1.330 -4.866 -6.991 1.00 0.00 H new ATOM 0 HD11 ILE A 84 2.255 -3.087 -8.993 1.00 0.00 H new ATOM 0 HD12 ILE A 84 1.209 -3.538 -10.360 1.00 0.00 H new ATOM 0 HD13 ILE A 84 0.533 -2.635 -8.984 1.00 0.00 H new