USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 493 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 69 GLN : amide:sc= -3.87 K(o=-3.7,f=-2.7!) USER MOD Set 1.2: A 92 SER OG : rot -48:sc= 0.155 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -0.0207 X(o=-0.021,f=0) USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 45 MET CE :methyl -122:sc= -0.0875 (180deg=-1.14) USER MOD Single : A 46 LYS NZ :NH3+ -163:sc= 0.126 (180deg=0.0706) USER MOD Single : A 56 SER OG : rot 180:sc= -1.04 USER MOD Single : A 67 GLN : amide:sc= -0.639 K(o=-0.64,f=-2.7!) USER MOD Single : A 71 THR OG1 : rot 180:sc= 0.0161 USER MOD Single : A 72 TYR OH : rot -178:sc= -0.462 USER MOD Single : A 73 SER OG : rot 125:sc= -0.0421 USER MOD Single : A 86 SER OG : rot 130:sc= 0.128 USER MOD Single : A 90 SER OG : rot 35:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 148 N LEU A 13 -5.885 4.355 -1.702 1.00 0.00 N ATOM 149 CA LEU A 13 -5.037 3.176 -1.560 1.00 0.00 C ATOM 150 C LEU A 13 -5.784 1.914 -1.978 1.00 0.00 C ATOM 151 O LEU A 13 -6.665 1.436 -1.264 1.00 0.00 O ATOM 152 CB LEU A 13 -4.556 3.042 -0.114 1.00 0.00 C ATOM 153 CG LEU A 13 -3.913 1.705 0.258 1.00 0.00 C ATOM 154 CD1 LEU A 13 -2.650 1.475 -0.556 1.00 0.00 C ATOM 155 CD2 LEU A 13 -3.605 1.658 1.748 1.00 0.00 C ATOM 0 HA LEU A 13 -4.174 3.298 -2.215 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.836 3.836 0.083 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.406 3.210 0.548 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.619 0.907 0.027 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.207 0.519 -0.277 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.898 1.464 -1.617 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.938 2.276 -0.358 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.148 0.700 1.995 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.917 2.464 2.003 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.529 1.776 2.314 1.00 0.00 H new ATOM 167 N VAL A 14 -5.424 1.378 -3.140 1.00 0.00 N ATOM 168 CA VAL A 14 -6.058 0.169 -3.652 1.00 0.00 C ATOM 169 C VAL A 14 -5.053 -0.971 -3.769 1.00 0.00 C ATOM 170 O VAL A 14 -4.134 -0.922 -4.587 1.00 0.00 O ATOM 171 CB VAL A 14 -6.703 0.414 -5.030 1.00 0.00 C ATOM 172 CG1 VAL A 14 -7.366 -0.856 -5.542 1.00 0.00 C ATOM 173 CG2 VAL A 14 -7.705 1.555 -4.953 1.00 0.00 C ATOM 0 H VAL A 14 -4.697 1.762 -3.744 1.00 0.00 H new ATOM 0 HA VAL A 14 -6.835 -0.107 -2.939 1.00 0.00 H new ATOM 0 HB VAL A 14 -5.920 0.696 -5.734 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -7.816 -0.664 -6.516 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -6.619 -1.644 -5.636 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.139 -1.171 -4.841 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -8.151 1.714 -5.935 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -8.487 1.305 -4.236 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -7.197 2.465 -4.633 1.00 0.00 H new ATOM 183 N VAL A 15 -5.234 -2.000 -2.947 1.00 0.00 N ATOM 184 CA VAL A 15 -4.344 -3.154 -2.959 1.00 0.00 C ATOM 185 C VAL A 15 -4.809 -4.196 -3.970 1.00 0.00 C ATOM 186 O VAL A 15 -5.954 -4.171 -4.420 1.00 0.00 O ATOM 187 CB VAL A 15 -4.256 -3.809 -1.567 1.00 0.00 C ATOM 188 CG1 VAL A 15 -3.618 -2.857 -0.568 1.00 0.00 C ATOM 189 CG2 VAL A 15 -5.635 -4.245 -1.096 1.00 0.00 C ATOM 0 H VAL A 15 -5.990 -2.057 -2.264 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.357 -2.790 -3.245 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.625 -4.695 -1.640 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.564 -3.337 0.409 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.613 -2.600 -0.901 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.219 -1.951 -0.494 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.554 -4.706 -0.111 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.291 -3.376 -1.038 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.049 -4.966 -1.801 1.00 0.00 H new ATOM 199 N GLU A 16 -3.912 -5.111 -4.324 1.00 0.00 N ATOM 200 CA GLU A 16 -4.231 -6.162 -5.283 1.00 0.00 C ATOM 201 C GLU A 16 -3.639 -7.498 -4.843 1.00 0.00 C ATOM 202 O GLU A 16 -2.422 -7.677 -4.783 1.00 0.00 O ATOM 203 CB GLU A 16 -3.706 -5.792 -6.672 1.00 0.00 C ATOM 204 CG GLU A 16 -3.788 -6.929 -7.676 1.00 0.00 C ATOM 205 CD GLU A 16 -5.123 -6.979 -8.393 1.00 0.00 C ATOM 206 OE1 GLU A 16 -5.764 -5.916 -8.528 1.00 0.00 O ATOM 207 OE2 GLU A 16 -5.527 -8.081 -8.819 1.00 0.00 O ATOM 0 H GLU A 16 -2.959 -5.146 -3.961 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.316 -6.262 -5.327 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.273 -4.942 -7.051 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.668 -5.469 -6.585 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.990 -6.819 -8.410 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.620 -7.875 -7.162 1.00 0.00 H new ATOM 214 N PRO A 17 -4.519 -8.460 -4.528 1.00 0.00 N ATOM 215 CA PRO A 17 -5.969 -8.258 -4.596 1.00 0.00 C ATOM 216 C PRO A 17 -6.474 -7.307 -3.516 1.00 0.00 C ATOM 217 O PRO A 17 -5.783 -7.050 -2.531 1.00 0.00 O ATOM 218 CB PRO A 17 -6.534 -9.664 -4.376 1.00 0.00 C ATOM 219 CG PRO A 17 -5.478 -10.380 -3.606 1.00 0.00 C ATOM 220 CD PRO A 17 -4.166 -9.818 -4.081 1.00 0.00 C ATOM 0 HA PRO A 17 -6.273 -7.804 -5.539 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.473 -9.631 -3.824 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.739 -10.161 -5.324 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.604 -10.225 -2.534 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.528 -11.455 -3.781 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.425 -9.798 -3.282 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.745 -10.411 -4.892 1.00 0.00 H new ATOM 228 N GLU A 18 -7.682 -6.788 -3.709 1.00 0.00 N ATOM 229 CA GLU A 18 -8.278 -5.864 -2.750 1.00 0.00 C ATOM 230 C GLU A 18 -8.359 -6.497 -1.364 1.00 0.00 C ATOM 231 O GLU A 18 -8.233 -5.813 -0.349 1.00 0.00 O ATOM 232 CB GLU A 18 -9.674 -5.443 -3.214 1.00 0.00 C ATOM 233 CG GLU A 18 -10.672 -6.588 -3.256 1.00 0.00 C ATOM 234 CD GLU A 18 -10.460 -7.503 -4.446 1.00 0.00 C ATOM 235 OE1 GLU A 18 -10.937 -7.160 -5.549 1.00 0.00 O ATOM 236 OE2 GLU A 18 -9.819 -8.561 -4.276 1.00 0.00 O ATOM 0 H GLU A 18 -8.267 -6.991 -4.519 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.642 -4.981 -2.690 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -10.051 -4.668 -2.547 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -9.600 -5.000 -4.207 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.592 -7.169 -2.337 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -11.683 -6.183 -3.290 1.00 0.00 H new ATOM 243 N GLY A 19 -8.572 -7.809 -1.330 1.00 0.00 N ATOM 244 CA GLY A 19 -8.668 -8.512 -0.064 1.00 0.00 C ATOM 245 C GLY A 19 -7.460 -8.279 0.821 1.00 0.00 C ATOM 246 O GLY A 19 -7.594 -8.103 2.032 1.00 0.00 O ATOM 0 H GLY A 19 -8.680 -8.397 -2.156 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.567 -8.188 0.461 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.776 -9.580 -0.252 1.00 0.00 H new ATOM 250 N GLY A 20 -6.276 -8.279 0.217 1.00 0.00 N ATOM 251 CA GLY A 20 -5.056 -8.067 0.974 1.00 0.00 C ATOM 252 C GLY A 20 -4.439 -9.365 1.456 1.00 0.00 C ATOM 253 O GLY A 20 -3.798 -9.403 2.505 1.00 0.00 O ATOM 0 H GLY A 20 -6.140 -8.422 -0.784 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.335 -7.534 0.354 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.271 -7.430 1.832 1.00 0.00 H new ATOM 257 N ALA A 21 -4.635 -10.432 0.688 1.00 0.00 N ATOM 258 CA ALA A 21 -4.093 -11.737 1.041 1.00 0.00 C ATOM 259 C ALA A 21 -3.768 -12.553 -0.205 1.00 0.00 C ATOM 260 O ALA A 21 -4.546 -12.585 -1.159 1.00 0.00 O ATOM 261 CB ALA A 21 -5.071 -12.492 1.929 1.00 0.00 C ATOM 0 H ALA A 21 -5.166 -10.417 -0.183 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.166 -11.580 1.592 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.653 -13.466 2.185 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.249 -11.922 2.841 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.013 -12.630 1.398 1.00 0.00 H new ATOM 267 N VAL A 22 -2.614 -13.212 -0.192 1.00 0.00 N ATOM 268 CA VAL A 22 -2.187 -14.029 -1.322 1.00 0.00 C ATOM 269 C VAL A 22 -1.461 -15.284 -0.850 1.00 0.00 C ATOM 270 O VAL A 22 -0.939 -15.329 0.264 1.00 0.00 O ATOM 271 CB VAL A 22 -1.262 -13.240 -2.267 1.00 0.00 C ATOM 272 CG1 VAL A 22 -2.010 -12.075 -2.897 1.00 0.00 C ATOM 273 CG2 VAL A 22 -0.029 -12.752 -1.521 1.00 0.00 C ATOM 0 H VAL A 22 -1.958 -13.196 0.589 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.089 -14.316 -1.863 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.935 -13.905 -3.066 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.340 -11.529 -3.562 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.858 -12.453 -3.467 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.368 -11.407 -2.114 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.613 -12.196 -2.204 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.334 -12.102 -0.700 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.518 -13.607 -1.123 1.00 0.00 H new ATOM 283 N ALA A 23 -1.433 -16.301 -1.704 1.00 0.00 N ATOM 284 CA ALA A 23 -0.769 -17.557 -1.376 1.00 0.00 C ATOM 285 C ALA A 23 0.714 -17.336 -1.094 1.00 0.00 C ATOM 286 O ALA A 23 1.287 -16.301 -1.431 1.00 0.00 O ATOM 287 CB ALA A 23 -0.950 -18.561 -2.504 1.00 0.00 C ATOM 0 H ALA A 23 -1.863 -16.280 -2.629 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.229 -17.957 -0.472 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.449 -19.494 -2.245 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.013 -18.750 -2.656 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.518 -18.160 -3.421 1.00 0.00 H new ATOM 293 N PRO A 24 1.351 -18.332 -0.460 1.00 0.00 N ATOM 294 CA PRO A 24 2.775 -18.270 -0.118 1.00 0.00 C ATOM 295 C PRO A 24 3.670 -18.350 -1.350 1.00 0.00 C ATOM 296 O PRO A 24 4.161 -19.421 -1.704 1.00 0.00 O ATOM 297 CB PRO A 24 2.980 -19.497 0.773 1.00 0.00 C ATOM 298 CG PRO A 24 1.906 -20.446 0.364 1.00 0.00 C ATOM 299 CD PRO A 24 0.730 -19.595 -0.028 1.00 0.00 C ATOM 0 HA PRO A 24 3.038 -17.328 0.364 1.00 0.00 H new ATOM 0 HB2 PRO A 24 3.969 -19.932 0.627 1.00 0.00 H new ATOM 0 HB3 PRO A 24 2.898 -19.238 1.829 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.232 -21.069 -0.469 1.00 0.00 H new ATOM 0 HG3 PRO A 24 1.646 -21.118 1.182 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.152 -20.054 -0.830 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.048 -19.442 0.809 1.00 0.00 H new ATOM 307 N GLY A 25 3.879 -17.209 -2.000 1.00 0.00 N ATOM 308 CA GLY A 25 4.716 -17.173 -3.185 1.00 0.00 C ATOM 309 C GLY A 25 4.046 -16.464 -4.346 1.00 0.00 C ATOM 310 O GLY A 25 4.344 -16.742 -5.507 1.00 0.00 O ATOM 0 H GLY A 25 3.484 -16.309 -1.727 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.654 -16.670 -2.949 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.966 -18.192 -3.481 1.00 0.00 H new ATOM 314 N GLY A 26 3.136 -15.547 -4.033 1.00 0.00 N ATOM 315 CA GLY A 26 2.435 -14.813 -5.070 1.00 0.00 C ATOM 316 C GLY A 26 3.039 -13.446 -5.321 1.00 0.00 C ATOM 317 O GLY A 26 4.217 -13.218 -5.046 1.00 0.00 O ATOM 0 H GLY A 26 2.872 -15.299 -3.080 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.453 -15.390 -5.995 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.389 -14.698 -4.786 1.00 0.00 H new ATOM 321 N THR A 27 2.230 -12.531 -5.847 1.00 0.00 N ATOM 322 CA THR A 27 2.692 -11.180 -6.139 1.00 0.00 C ATOM 323 C THR A 27 1.597 -10.154 -5.868 1.00 0.00 C ATOM 324 O THR A 27 0.573 -10.130 -6.550 1.00 0.00 O ATOM 325 CB THR A 27 3.153 -11.047 -7.603 1.00 0.00 C ATOM 326 OG1 THR A 27 4.132 -12.049 -7.901 1.00 0.00 O ATOM 327 CG2 THR A 27 3.737 -9.667 -7.863 1.00 0.00 C ATOM 0 H THR A 27 1.252 -12.702 -6.079 1.00 0.00 H new ATOM 0 HA THR A 27 3.539 -10.987 -5.481 1.00 0.00 H new ATOM 0 HB THR A 27 2.285 -11.184 -8.248 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.419 -11.959 -8.834 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.056 -9.597 -8.903 1.00 0.00 H new ATOM 0 HG22 THR A 27 2.980 -8.908 -7.663 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.594 -9.506 -7.209 1.00 0.00 H new ATOM 335 N VAL A 28 1.821 -9.307 -4.868 1.00 0.00 N ATOM 336 CA VAL A 28 0.854 -8.277 -4.507 1.00 0.00 C ATOM 337 C VAL A 28 1.238 -6.929 -5.107 1.00 0.00 C ATOM 338 O VAL A 28 2.419 -6.604 -5.228 1.00 0.00 O ATOM 339 CB VAL A 28 0.732 -8.131 -2.979 1.00 0.00 C ATOM 340 CG1 VAL A 28 -0.144 -6.940 -2.624 1.00 0.00 C ATOM 341 CG2 VAL A 28 0.182 -9.410 -2.364 1.00 0.00 C ATOM 0 H VAL A 28 2.664 -9.314 -4.294 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.108 -8.591 -4.911 1.00 0.00 H new ATOM 0 HB VAL A 28 1.726 -7.955 -2.568 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.218 -6.853 -1.540 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.296 -6.030 -3.032 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.139 -7.082 -3.046 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.102 -9.289 -1.284 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.804 -9.619 -2.779 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.853 -10.239 -2.588 1.00 0.00 H new ATOM 351 N THR A 29 0.231 -6.146 -5.482 1.00 0.00 N ATOM 352 CA THR A 29 0.462 -4.832 -6.069 1.00 0.00 C ATOM 353 C THR A 29 -0.285 -3.748 -5.302 1.00 0.00 C ATOM 354 O THR A 29 -1.516 -3.728 -5.275 1.00 0.00 O ATOM 355 CB THR A 29 0.027 -4.793 -7.546 1.00 0.00 C ATOM 356 OG1 THR A 29 0.811 -5.714 -8.313 1.00 0.00 O ATOM 357 CG2 THR A 29 0.178 -3.392 -8.118 1.00 0.00 C ATOM 0 H THR A 29 -0.753 -6.399 -5.389 1.00 0.00 H new ATOM 0 HA THR A 29 1.534 -4.642 -6.008 1.00 0.00 H new ATOM 0 HB THR A 29 -1.023 -5.079 -7.599 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.527 -5.684 -9.250 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.135 -3.390 -9.162 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.443 -2.699 -7.551 1.00 0.00 H new ATOM 0 HG23 THR A 29 1.221 -3.082 -8.051 1.00 0.00 H new ATOM 365 N LEU A 30 0.466 -2.846 -4.680 1.00 0.00 N ATOM 366 CA LEU A 30 -0.125 -1.756 -3.912 1.00 0.00 C ATOM 367 C LEU A 30 -0.133 -0.462 -4.720 1.00 0.00 C ATOM 368 O LEU A 30 0.920 0.075 -5.064 1.00 0.00 O ATOM 369 CB LEU A 30 0.643 -1.550 -2.606 1.00 0.00 C ATOM 370 CG LEU A 30 0.317 -2.525 -1.474 1.00 0.00 C ATOM 371 CD1 LEU A 30 1.175 -3.776 -1.584 1.00 0.00 C ATOM 372 CD2 LEU A 30 0.515 -1.858 -0.121 1.00 0.00 C ATOM 0 H LEU A 30 1.486 -2.848 -4.693 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.156 -2.025 -3.681 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.710 -1.617 -2.821 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.453 -0.537 -2.252 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.729 -2.817 -1.562 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.929 -4.458 -0.770 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.983 -4.266 -2.539 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.228 -3.502 -1.522 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.278 -2.567 0.672 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.552 -1.536 -0.022 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.143 -0.993 -0.042 1.00 0.00 H new ATOM 384 N THR A 31 -1.329 0.036 -5.019 1.00 0.00 N ATOM 385 CA THR A 31 -1.475 1.267 -5.785 1.00 0.00 C ATOM 386 C THR A 31 -1.937 2.416 -4.897 1.00 0.00 C ATOM 387 O THR A 31 -2.922 2.293 -4.167 1.00 0.00 O ATOM 388 CB THR A 31 -2.476 1.093 -6.943 1.00 0.00 C ATOM 389 OG1 THR A 31 -2.234 -0.146 -7.618 1.00 0.00 O ATOM 390 CG2 THR A 31 -2.366 2.245 -7.931 1.00 0.00 C ATOM 0 H THR A 31 -2.211 -0.395 -4.742 1.00 0.00 H new ATOM 0 HA THR A 31 -0.493 1.502 -6.196 1.00 0.00 H new ATOM 0 HB THR A 31 -3.483 1.088 -6.526 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.876 -0.250 -8.352 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.082 2.100 -8.740 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.580 3.184 -7.420 1.00 0.00 H new ATOM 0 HG23 THR A 31 -1.357 2.277 -8.342 1.00 0.00 H new ATOM 398 N CYS A 32 -1.222 3.534 -4.963 1.00 0.00 N ATOM 399 CA CYS A 32 -1.558 4.706 -4.164 1.00 0.00 C ATOM 400 C CYS A 32 -1.624 5.957 -5.036 1.00 0.00 C ATOM 401 O CYS A 32 -0.757 6.184 -5.879 1.00 0.00 O ATOM 402 CB CYS A 32 -0.530 4.902 -3.049 1.00 0.00 C ATOM 403 SG CYS A 32 -1.104 5.967 -1.687 1.00 0.00 S ATOM 0 H CYS A 32 -0.405 3.653 -5.562 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.539 4.542 -3.718 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.259 3.927 -2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.376 5.333 -3.476 1.00 0.00 H new ATOM 519 N GLN A 41 5.355 12.382 -3.963 1.00 0.00 N ATOM 520 CA GLN A 41 6.393 11.450 -3.539 1.00 0.00 C ATOM 521 C GLN A 41 5.794 10.293 -2.746 1.00 0.00 C ATOM 522 O GLN A 41 5.584 10.400 -1.537 1.00 0.00 O ATOM 523 CB GLN A 41 7.444 12.173 -2.695 1.00 0.00 C ATOM 524 CG GLN A 41 8.578 12.767 -3.514 1.00 0.00 C ATOM 525 CD GLN A 41 9.331 13.851 -2.768 1.00 0.00 C ATOM 526 OE1 GLN A 41 10.496 13.678 -2.408 1.00 0.00 O ATOM 527 NE2 GLN A 41 8.668 14.977 -2.530 1.00 0.00 N ATOM 0 HA GLN A 41 6.870 11.046 -4.432 1.00 0.00 H new ATOM 0 HB2 GLN A 41 6.959 12.969 -2.130 1.00 0.00 H new ATOM 0 HB3 GLN A 41 7.859 11.474 -1.969 1.00 0.00 H new ATOM 0 HG2 GLN A 41 9.272 11.975 -3.794 1.00 0.00 H new ATOM 0 HG3 GLN A 41 8.175 13.180 -4.439 1.00 0.00 H new ATOM 0 HE21 GLN A 41 7.704 15.078 -2.846 1.00 0.00 H new ATOM 0 HE22 GLN A 41 9.123 15.741 -2.031 1.00 0.00 H new ATOM 536 N ILE A 42 5.521 9.189 -3.433 1.00 0.00 N ATOM 537 CA ILE A 42 4.947 8.013 -2.792 1.00 0.00 C ATOM 538 C ILE A 42 6.016 7.210 -2.058 1.00 0.00 C ATOM 539 O ILE A 42 7.020 6.807 -2.647 1.00 0.00 O ATOM 540 CB ILE A 42 4.248 7.098 -3.815 1.00 0.00 C ATOM 541 CG1 ILE A 42 3.218 7.893 -4.621 1.00 0.00 C ATOM 542 CG2 ILE A 42 3.586 5.924 -3.111 1.00 0.00 C ATOM 543 CD1 ILE A 42 2.028 8.342 -3.804 1.00 0.00 C ATOM 0 H ILE A 42 5.688 9.085 -4.434 1.00 0.00 H new ATOM 0 HA ILE A 42 4.209 8.374 -2.075 1.00 0.00 H new ATOM 0 HB ILE A 42 4.998 6.707 -4.503 1.00 0.00 H new ATOM 0 HG12 ILE A 42 3.703 8.768 -5.052 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.868 7.281 -5.452 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.096 5.287 -3.848 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.341 5.347 -2.577 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.845 6.295 -2.403 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.340 8.899 -4.440 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.518 7.470 -3.394 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.367 8.981 -2.988 1.00 0.00 H new ATOM 555 N HIS A 43 5.794 6.981 -0.767 1.00 0.00 N ATOM 556 CA HIS A 43 6.737 6.224 0.048 1.00 0.00 C ATOM 557 C HIS A 43 6.115 4.915 0.524 1.00 0.00 C ATOM 558 O HIS A 43 4.913 4.696 0.371 1.00 0.00 O ATOM 559 CB HIS A 43 7.186 7.056 1.250 1.00 0.00 C ATOM 560 CG HIS A 43 8.401 7.889 0.981 1.00 0.00 C ATOM 561 ND1 HIS A 43 8.335 9.196 0.545 1.00 0.00 N ATOM 562 CD2 HIS A 43 9.718 7.597 1.091 1.00 0.00 C ATOM 563 CE1 HIS A 43 9.559 9.670 0.396 1.00 0.00 C ATOM 564 NE2 HIS A 43 10.417 8.720 0.721 1.00 0.00 N ATOM 0 H HIS A 43 4.970 7.309 -0.264 1.00 0.00 H new ATOM 0 HA HIS A 43 7.606 5.990 -0.568 1.00 0.00 H new ATOM 0 HB2 HIS A 43 6.368 7.709 1.555 1.00 0.00 H new ATOM 0 HB3 HIS A 43 7.391 6.389 2.087 1.00 0.00 H new ATOM 0 HD2 HIS A 43 10.141 6.656 1.410 1.00 0.00 H new ATOM 0 HE1 HIS A 43 9.815 10.666 0.065 1.00 0.00 H new ATOM 0 HE2 HIS A 43 11.433 8.806 0.701 1.00 0.00 H new ATOM 573 N TRP A 44 6.941 4.049 1.101 1.00 0.00 N ATOM 574 CA TRP A 44 6.471 2.761 1.598 1.00 0.00 C ATOM 575 C TRP A 44 7.155 2.403 2.913 1.00 0.00 C ATOM 576 O TRP A 44 8.381 2.321 2.983 1.00 0.00 O ATOM 577 CB TRP A 44 6.727 1.666 0.561 1.00 0.00 C ATOM 578 CG TRP A 44 5.908 1.825 -0.684 1.00 0.00 C ATOM 579 CD1 TRP A 44 6.364 2.158 -1.928 1.00 0.00 C ATOM 580 CD2 TRP A 44 4.492 1.659 -0.805 1.00 0.00 C ATOM 581 NE1 TRP A 44 5.316 2.209 -2.815 1.00 0.00 N ATOM 582 CE2 TRP A 44 4.157 1.906 -2.151 1.00 0.00 C ATOM 583 CE3 TRP A 44 3.473 1.323 0.091 1.00 0.00 C ATOM 584 CZ2 TRP A 44 2.847 1.829 -2.618 1.00 0.00 C ATOM 585 CZ3 TRP A 44 2.174 1.248 -0.374 1.00 0.00 C ATOM 586 CH2 TRP A 44 1.871 1.499 -1.719 1.00 0.00 C ATOM 0 H TRP A 44 7.938 4.215 1.236 1.00 0.00 H new ATOM 0 HA TRP A 44 5.399 2.838 1.777 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.784 1.667 0.295 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.512 0.695 1.007 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.397 2.353 -2.178 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.389 2.436 -3.807 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.697 1.125 1.129 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 2.610 2.023 -3.654 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.379 0.992 0.311 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.846 1.430 -2.052 1.00 0.00 H new ATOM 597 N MET A 45 6.356 2.190 3.953 1.00 0.00 N ATOM 598 CA MET A 45 6.886 1.839 5.265 1.00 0.00 C ATOM 599 C MET A 45 6.323 0.502 5.739 1.00 0.00 C ATOM 600 O MET A 45 5.159 0.185 5.494 1.00 0.00 O ATOM 601 CB MET A 45 6.556 2.934 6.282 1.00 0.00 C ATOM 602 CG MET A 45 7.038 4.314 5.866 1.00 0.00 C ATOM 603 SD MET A 45 8.701 4.678 6.462 1.00 0.00 S ATOM 604 CE MET A 45 8.387 4.931 8.207 1.00 0.00 C ATOM 0 H MET A 45 5.339 2.254 3.913 1.00 0.00 H new ATOM 0 HA MET A 45 7.969 1.747 5.179 1.00 0.00 H new ATOM 0 HB2 MET A 45 5.477 2.965 6.433 1.00 0.00 H new ATOM 0 HB3 MET A 45 7.005 2.675 7.241 1.00 0.00 H new ATOM 0 HG2 MET A 45 7.022 4.388 4.779 1.00 0.00 H new ATOM 0 HG3 MET A 45 6.347 5.066 6.247 1.00 0.00 H new ATOM 0 HE1 MET A 45 8.720 5.928 8.496 1.00 0.00 H new ATOM 0 HE2 MET A 45 7.319 4.834 8.402 1.00 0.00 H new ATOM 0 HE3 MET A 45 8.931 4.185 8.786 1.00 0.00 H new ATOM 614 N LYS A 46 7.157 -0.277 6.419 1.00 0.00 N ATOM 615 CA LYS A 46 6.743 -1.579 6.929 1.00 0.00 C ATOM 616 C LYS A 46 6.906 -1.647 8.444 1.00 0.00 C ATOM 617 O LYS A 46 7.998 -1.909 8.949 1.00 0.00 O ATOM 618 CB LYS A 46 7.559 -2.692 6.267 1.00 0.00 C ATOM 619 CG LYS A 46 6.935 -4.070 6.408 1.00 0.00 C ATOM 620 CD LYS A 46 7.867 -5.158 5.900 1.00 0.00 C ATOM 621 CE LYS A 46 7.428 -6.534 6.378 1.00 0.00 C ATOM 622 NZ LYS A 46 8.547 -7.516 6.341 1.00 0.00 N ATOM 0 H LYS A 46 8.124 -0.030 6.630 1.00 0.00 H new ATOM 0 HA LYS A 46 5.689 -1.717 6.688 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.678 -2.463 5.208 1.00 0.00 H new ATOM 0 HB3 LYS A 46 8.557 -2.708 6.704 1.00 0.00 H new ATOM 0 HG2 LYS A 46 6.693 -4.256 7.455 1.00 0.00 H new ATOM 0 HG3 LYS A 46 5.997 -4.104 5.853 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.890 -5.140 4.810 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.882 -4.959 6.243 1.00 0.00 H new ATOM 0 HE2 LYS A 46 7.043 -6.460 7.395 1.00 0.00 H new ATOM 0 HE3 LYS A 46 6.610 -6.892 5.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 8.163 -8.481 6.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.081 -7.400 5.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.179 -7.353 7.151 1.00 0.00 H new ATOM 636 N ASP A 47 5.815 -1.412 9.163 1.00 0.00 N ATOM 637 CA ASP A 47 5.836 -1.449 10.621 1.00 0.00 C ATOM 638 C ASP A 47 6.513 -0.204 11.186 1.00 0.00 C ATOM 639 O ASP A 47 7.251 -0.278 12.168 1.00 0.00 O ATOM 640 CB ASP A 47 6.561 -2.704 11.110 1.00 0.00 C ATOM 641 CG ASP A 47 6.244 -3.029 12.556 1.00 0.00 C ATOM 642 OD1 ASP A 47 5.090 -2.802 12.976 1.00 0.00 O ATOM 643 OD2 ASP A 47 7.150 -3.510 13.269 1.00 0.00 O ATOM 0 H ASP A 47 4.904 -1.194 8.760 1.00 0.00 H new ATOM 0 HA ASP A 47 4.805 -1.473 10.974 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.282 -3.549 10.481 1.00 0.00 H new ATOM 0 HB3 ASP A 47 7.636 -2.565 10.999 1.00 0.00 H new ATOM 648 N GLY A 48 6.255 0.940 10.559 1.00 0.00 N ATOM 649 CA GLY A 48 6.848 2.184 11.012 1.00 0.00 C ATOM 650 C GLY A 48 8.346 2.231 10.784 1.00 0.00 C ATOM 651 O GLY A 48 9.091 2.761 11.608 1.00 0.00 O ATOM 0 H GLY A 48 5.646 1.027 9.745 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.378 3.018 10.490 1.00 0.00 H new ATOM 0 HA3 GLY A 48 6.641 2.316 12.074 1.00 0.00 H new ATOM 655 N VAL A 49 8.789 1.672 9.662 1.00 0.00 N ATOM 656 CA VAL A 49 10.208 1.652 9.328 1.00 0.00 C ATOM 657 C VAL A 49 10.422 1.830 7.829 1.00 0.00 C ATOM 658 O VAL A 49 9.882 1.090 7.007 1.00 0.00 O ATOM 659 CB VAL A 49 10.871 0.336 9.777 1.00 0.00 C ATOM 660 CG1 VAL A 49 10.517 -0.794 8.822 1.00 0.00 C ATOM 661 CG2 VAL A 49 12.380 0.507 9.877 1.00 0.00 C ATOM 0 H VAL A 49 8.186 1.227 8.970 1.00 0.00 H new ATOM 0 HA VAL A 49 10.671 2.484 9.860 1.00 0.00 H new ATOM 0 HB VAL A 49 10.491 0.077 10.765 1.00 0.00 H new ATOM 0 HG11 VAL A 49 10.994 -1.715 9.156 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.436 -0.931 8.805 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.867 -0.546 7.820 1.00 0.00 H new ATOM 0 HG21 VAL A 49 12.832 -0.432 10.195 1.00 0.00 H new ATOM 0 HG22 VAL A 49 12.779 0.790 8.903 1.00 0.00 H new ATOM 0 HG23 VAL A 49 12.611 1.286 10.604 1.00 0.00 H new ATOM 671 N PRO A 50 11.230 2.836 7.462 1.00 0.00 N ATOM 672 CA PRO A 50 11.535 3.135 6.060 1.00 0.00 C ATOM 673 C PRO A 50 12.412 2.066 5.417 1.00 0.00 C ATOM 674 O PRO A 50 13.409 1.634 5.998 1.00 0.00 O ATOM 675 CB PRO A 50 12.285 4.467 6.137 1.00 0.00 C ATOM 676 CG PRO A 50 12.879 4.490 7.503 1.00 0.00 C ATOM 677 CD PRO A 50 11.908 3.759 8.388 1.00 0.00 C ATOM 0 HA PRO A 50 10.635 3.172 5.446 1.00 0.00 H new ATOM 0 HB2 PRO A 50 13.056 4.532 5.369 1.00 0.00 H new ATOM 0 HB3 PRO A 50 11.611 5.310 5.984 1.00 0.00 H new ATOM 0 HG2 PRO A 50 13.856 4.006 7.512 1.00 0.00 H new ATOM 0 HG3 PRO A 50 13.027 5.514 7.847 1.00 0.00 H new ATOM 0 HD2 PRO A 50 12.419 3.223 9.188 1.00 0.00 H new ATOM 0 HD3 PRO A 50 11.203 4.442 8.862 1.00 0.00 H new ATOM 685 N LEU A 51 12.037 1.645 4.215 1.00 0.00 N ATOM 686 CA LEU A 51 12.790 0.626 3.492 1.00 0.00 C ATOM 687 C LEU A 51 13.518 1.232 2.296 1.00 0.00 C ATOM 688 O LEU A 51 13.017 2.137 1.627 1.00 0.00 O ATOM 689 CB LEU A 51 11.856 -0.490 3.022 1.00 0.00 C ATOM 690 CG LEU A 51 10.939 -1.091 4.087 1.00 0.00 C ATOM 691 CD1 LEU A 51 9.635 -1.566 3.464 1.00 0.00 C ATOM 692 CD2 LEU A 51 11.636 -2.236 4.807 1.00 0.00 C ATOM 0 H LEU A 51 11.216 1.993 3.720 1.00 0.00 H new ATOM 0 HA LEU A 51 13.532 0.208 4.172 1.00 0.00 H new ATOM 0 HB2 LEU A 51 11.236 -0.101 2.215 1.00 0.00 H new ATOM 0 HB3 LEU A 51 12.463 -1.291 2.600 1.00 0.00 H new ATOM 0 HG LEU A 51 10.707 -0.316 4.818 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.996 -1.991 4.238 1.00 0.00 H new ATOM 0 HD12 LEU A 51 9.127 -0.723 2.996 1.00 0.00 H new ATOM 0 HD13 LEU A 51 9.847 -2.325 2.711 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.968 -2.652 5.562 1.00 0.00 H new ATOM 0 HD22 LEU A 51 11.899 -3.012 4.088 1.00 0.00 H new ATOM 0 HD23 LEU A 51 12.541 -1.866 5.288 1.00 0.00 H new ATOM 704 N PRO A 52 14.727 0.723 2.018 1.00 0.00 N ATOM 705 CA PRO A 52 15.549 1.198 0.901 1.00 0.00 C ATOM 706 C PRO A 52 14.966 0.809 -0.453 1.00 0.00 C ATOM 707 O PRO A 52 15.318 -0.228 -1.018 1.00 0.00 O ATOM 708 CB PRO A 52 16.892 0.499 1.126 1.00 0.00 C ATOM 709 CG PRO A 52 16.556 -0.726 1.904 1.00 0.00 C ATOM 710 CD PRO A 52 15.386 -0.356 2.774 1.00 0.00 C ATOM 0 HA PRO A 52 15.618 2.286 0.879 1.00 0.00 H new ATOM 0 HB2 PRO A 52 17.371 0.248 0.180 1.00 0.00 H new ATOM 0 HB3 PRO A 52 17.584 1.138 1.674 1.00 0.00 H new ATOM 0 HG2 PRO A 52 16.303 -1.553 1.240 1.00 0.00 H new ATOM 0 HG3 PRO A 52 17.404 -1.050 2.507 1.00 0.00 H new ATOM 0 HD2 PRO A 52 14.718 -1.203 2.931 1.00 0.00 H new ATOM 0 HD3 PRO A 52 15.708 -0.018 3.759 1.00 0.00 H new ATOM 718 N LEU A 53 14.073 1.646 -0.970 1.00 0.00 N ATOM 719 CA LEU A 53 13.441 1.390 -2.260 1.00 0.00 C ATOM 720 C LEU A 53 12.970 2.690 -2.903 1.00 0.00 C ATOM 721 O LEU A 53 12.670 3.673 -2.226 1.00 0.00 O ATOM 722 CB LEU A 53 12.259 0.434 -2.090 1.00 0.00 C ATOM 723 CG LEU A 53 12.583 -0.933 -1.487 1.00 0.00 C ATOM 724 CD1 LEU A 53 11.312 -1.626 -1.021 1.00 0.00 C ATOM 725 CD2 LEU A 53 13.325 -1.799 -2.495 1.00 0.00 C ATOM 0 H LEU A 53 13.770 2.508 -0.516 1.00 0.00 H new ATOM 0 HA LEU A 53 14.181 0.930 -2.915 1.00 0.00 H new ATOM 0 HB2 LEU A 53 11.513 0.919 -1.460 1.00 0.00 H new ATOM 0 HB3 LEU A 53 11.800 0.279 -3.066 1.00 0.00 H new ATOM 0 HG LEU A 53 13.229 -0.783 -0.622 1.00 0.00 H new ATOM 0 HD11 LEU A 53 11.563 -2.597 -0.595 1.00 0.00 H new ATOM 0 HD12 LEU A 53 10.820 -1.014 -0.265 1.00 0.00 H new ATOM 0 HD13 LEU A 53 10.641 -1.764 -1.869 1.00 0.00 H new ATOM 0 HD21 LEU A 53 13.547 -2.768 -2.048 1.00 0.00 H new ATOM 0 HD22 LEU A 53 12.704 -1.941 -3.379 1.00 0.00 H new ATOM 0 HD23 LEU A 53 14.256 -1.309 -2.780 1.00 0.00 H new ATOM 737 N PRO A 54 12.901 2.697 -4.243 1.00 0.00 N ATOM 738 CA PRO A 54 12.464 3.869 -5.007 1.00 0.00 C ATOM 739 C PRO A 54 10.976 4.154 -4.831 1.00 0.00 C ATOM 740 O PRO A 54 10.142 3.248 -4.830 1.00 0.00 O ATOM 741 CB PRO A 54 12.766 3.480 -6.457 1.00 0.00 C ATOM 742 CG PRO A 54 12.736 1.990 -6.463 1.00 0.00 C ATOM 743 CD PRO A 54 13.243 1.560 -5.114 1.00 0.00 C ATOM 0 HA PRO A 54 12.968 4.779 -4.681 1.00 0.00 H new ATOM 0 HB2 PRO A 54 12.025 3.894 -7.141 1.00 0.00 H new ATOM 0 HB3 PRO A 54 13.738 3.858 -6.774 1.00 0.00 H new ATOM 0 HG2 PRO A 54 11.725 1.621 -6.636 1.00 0.00 H new ATOM 0 HG3 PRO A 54 13.362 1.590 -7.261 1.00 0.00 H new ATOM 0 HD2 PRO A 54 12.765 0.639 -4.780 1.00 0.00 H new ATOM 0 HD3 PRO A 54 14.317 1.374 -5.129 1.00 0.00 H new ATOM 751 N PRO A 55 10.634 5.442 -4.680 1.00 0.00 N ATOM 752 CA PRO A 55 9.245 5.876 -4.502 1.00 0.00 C ATOM 753 C PRO A 55 8.416 5.702 -5.770 1.00 0.00 C ATOM 754 O PRO A 55 8.851 6.068 -6.862 1.00 0.00 O ATOM 755 CB PRO A 55 9.379 7.359 -4.150 1.00 0.00 C ATOM 756 CG PRO A 55 10.676 7.776 -4.753 1.00 0.00 C ATOM 757 CD PRO A 55 11.575 6.574 -4.672 1.00 0.00 C ATOM 0 HA PRO A 55 8.729 5.289 -3.743 1.00 0.00 H new ATOM 0 HB2 PRO A 55 8.550 7.939 -4.555 1.00 0.00 H new ATOM 0 HB3 PRO A 55 9.377 7.511 -3.071 1.00 0.00 H new ATOM 0 HG2 PRO A 55 10.541 8.094 -5.787 1.00 0.00 H new ATOM 0 HG3 PRO A 55 11.104 8.621 -4.213 1.00 0.00 H new ATOM 0 HD2 PRO A 55 12.264 6.530 -5.516 1.00 0.00 H new ATOM 0 HD3 PRO A 55 12.181 6.586 -3.766 1.00 0.00 H new ATOM 765 N SER A 56 7.220 5.143 -5.618 1.00 0.00 N ATOM 766 CA SER A 56 6.331 4.918 -6.752 1.00 0.00 C ATOM 767 C SER A 56 4.911 4.623 -6.279 1.00 0.00 C ATOM 768 O SER A 56 4.692 3.974 -5.256 1.00 0.00 O ATOM 769 CB SER A 56 6.846 3.761 -7.609 1.00 0.00 C ATOM 770 OG SER A 56 6.474 3.926 -8.967 1.00 0.00 O ATOM 0 H SER A 56 6.844 4.837 -4.720 1.00 0.00 H new ATOM 0 HA SER A 56 6.313 5.827 -7.354 1.00 0.00 H new ATOM 0 HB2 SER A 56 7.932 3.702 -7.531 1.00 0.00 H new ATOM 0 HB3 SER A 56 6.447 2.819 -7.231 1.00 0.00 H new ATOM 0 HG SER A 56 6.817 3.174 -9.494 1.00 0.00 H new ATOM 776 N PRO A 57 3.921 5.110 -7.042 1.00 0.00 N ATOM 777 CA PRO A 57 2.504 4.911 -6.722 1.00 0.00 C ATOM 778 C PRO A 57 2.066 3.462 -6.907 1.00 0.00 C ATOM 779 O PRO A 57 0.901 3.124 -6.699 1.00 0.00 O ATOM 780 CB PRO A 57 1.784 5.819 -7.722 1.00 0.00 C ATOM 781 CG PRO A 57 2.727 5.943 -8.869 1.00 0.00 C ATOM 782 CD PRO A 57 4.108 5.891 -8.276 1.00 0.00 C ATOM 0 HA PRO A 57 2.285 5.143 -5.680 1.00 0.00 H new ATOM 0 HB2 PRO A 57 0.834 5.387 -8.036 1.00 0.00 H new ATOM 0 HB3 PRO A 57 1.563 6.793 -7.285 1.00 0.00 H new ATOM 0 HG2 PRO A 57 2.579 5.135 -9.585 1.00 0.00 H new ATOM 0 HG3 PRO A 57 2.568 6.878 -9.406 1.00 0.00 H new ATOM 0 HD2 PRO A 57 4.817 5.412 -8.951 1.00 0.00 H new ATOM 0 HD3 PRO A 57 4.493 6.889 -8.065 1.00 0.00 H new ATOM 790 N VAL A 58 3.008 2.609 -7.299 1.00 0.00 N ATOM 791 CA VAL A 58 2.719 1.196 -7.510 1.00 0.00 C ATOM 792 C VAL A 58 3.857 0.320 -6.998 1.00 0.00 C ATOM 793 O VAL A 58 4.914 0.228 -7.624 1.00 0.00 O ATOM 794 CB VAL A 58 2.479 0.888 -9.000 1.00 0.00 C ATOM 795 CG1 VAL A 58 2.175 -0.589 -9.198 1.00 0.00 C ATOM 796 CG2 VAL A 58 1.351 1.751 -9.546 1.00 0.00 C ATOM 0 H VAL A 58 3.977 2.872 -7.477 1.00 0.00 H new ATOM 0 HA VAL A 58 1.811 0.972 -6.950 1.00 0.00 H new ATOM 0 HB VAL A 58 3.388 1.124 -9.554 1.00 0.00 H new ATOM 0 HG11 VAL A 58 2.008 -0.787 -10.257 1.00 0.00 H new ATOM 0 HG12 VAL A 58 3.017 -1.184 -8.845 1.00 0.00 H new ATOM 0 HG13 VAL A 58 1.281 -0.855 -8.634 1.00 0.00 H new ATOM 0 HG21 VAL A 58 1.194 1.521 -10.600 1.00 0.00 H new ATOM 0 HG22 VAL A 58 0.436 1.548 -8.990 1.00 0.00 H new ATOM 0 HG23 VAL A 58 1.614 2.803 -9.440 1.00 0.00 H new ATOM 806 N LEU A 59 3.635 -0.323 -5.857 1.00 0.00 N ATOM 807 CA LEU A 59 4.642 -1.193 -5.260 1.00 0.00 C ATOM 808 C LEU A 59 4.285 -2.662 -5.469 1.00 0.00 C ATOM 809 O LEU A 59 3.210 -3.112 -5.071 1.00 0.00 O ATOM 810 CB LEU A 59 4.780 -0.897 -3.766 1.00 0.00 C ATOM 811 CG LEU A 59 5.354 -2.025 -2.908 1.00 0.00 C ATOM 812 CD1 LEU A 59 6.771 -2.362 -3.347 1.00 0.00 C ATOM 813 CD2 LEU A 59 5.326 -1.643 -1.436 1.00 0.00 C ATOM 0 H LEU A 59 2.766 -0.258 -5.327 1.00 0.00 H new ATOM 0 HA LEU A 59 5.595 -0.996 -5.752 1.00 0.00 H new ATOM 0 HB2 LEU A 59 5.414 -0.019 -3.647 1.00 0.00 H new ATOM 0 HB3 LEU A 59 3.797 -0.635 -3.376 1.00 0.00 H new ATOM 0 HG LEU A 59 4.733 -2.911 -3.044 1.00 0.00 H new ATOM 0 HD11 LEU A 59 7.163 -3.167 -2.725 1.00 0.00 H new ATOM 0 HD12 LEU A 59 6.763 -2.680 -4.390 1.00 0.00 H new ATOM 0 HD13 LEU A 59 7.404 -1.481 -3.241 1.00 0.00 H new ATOM 0 HD21 LEU A 59 5.738 -2.458 -0.841 1.00 0.00 H new ATOM 0 HD22 LEU A 59 5.922 -0.744 -1.282 1.00 0.00 H new ATOM 0 HD23 LEU A 59 4.297 -1.454 -1.129 1.00 0.00 H new ATOM 825 N ILE A 60 5.194 -3.403 -6.092 1.00 0.00 N ATOM 826 CA ILE A 60 4.977 -4.821 -6.350 1.00 0.00 C ATOM 827 C ILE A 60 5.788 -5.685 -5.390 1.00 0.00 C ATOM 828 O ILE A 60 7.018 -5.633 -5.378 1.00 0.00 O ATOM 829 CB ILE A 60 5.348 -5.194 -7.797 1.00 0.00 C ATOM 830 CG1 ILE A 60 4.615 -4.286 -8.785 1.00 0.00 C ATOM 831 CG2 ILE A 60 5.021 -6.655 -8.068 1.00 0.00 C ATOM 832 CD1 ILE A 60 5.382 -3.030 -9.137 1.00 0.00 C ATOM 0 H ILE A 60 6.088 -3.045 -6.428 1.00 0.00 H new ATOM 0 HA ILE A 60 3.915 -5.010 -6.196 1.00 0.00 H new ATOM 0 HB ILE A 60 6.421 -5.052 -7.929 1.00 0.00 H new ATOM 0 HG12 ILE A 60 4.412 -4.846 -9.698 1.00 0.00 H new ATOM 0 HG13 ILE A 60 3.650 -4.006 -8.362 1.00 0.00 H new ATOM 0 HG21 ILE A 60 5.289 -6.903 -9.095 1.00 0.00 H new ATOM 0 HG22 ILE A 60 5.585 -7.287 -7.383 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.954 -6.822 -7.921 1.00 0.00 H new ATOM 0 HD11 ILE A 60 4.801 -2.435 -9.842 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.562 -2.448 -8.233 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.336 -3.301 -9.590 1.00 0.00 H new ATOM 844 N LEU A 61 5.090 -6.481 -4.586 1.00 0.00 N ATOM 845 CA LEU A 61 5.745 -7.359 -3.623 1.00 0.00 C ATOM 846 C LEU A 61 5.671 -8.814 -4.075 1.00 0.00 C ATOM 847 O LEU A 61 4.948 -9.631 -3.503 1.00 0.00 O ATOM 848 CB LEU A 61 5.100 -7.208 -2.244 1.00 0.00 C ATOM 849 CG LEU A 61 6.036 -7.360 -1.045 1.00 0.00 C ATOM 850 CD1 LEU A 61 6.524 -8.796 -0.928 1.00 0.00 C ATOM 851 CD2 LEU A 61 7.213 -6.403 -1.162 1.00 0.00 C ATOM 0 H LEU A 61 4.071 -6.536 -4.582 1.00 0.00 H new ATOM 0 HA LEU A 61 6.794 -7.070 -3.560 1.00 0.00 H new ATOM 0 HB2 LEU A 61 4.630 -6.226 -2.190 1.00 0.00 H new ATOM 0 HB3 LEU A 61 4.304 -7.947 -2.154 1.00 0.00 H new ATOM 0 HG LEU A 61 5.480 -7.111 -0.141 1.00 0.00 H new ATOM 0 HD11 LEU A 61 7.189 -8.885 -0.069 1.00 0.00 H new ATOM 0 HD12 LEU A 61 5.670 -9.461 -0.797 1.00 0.00 H new ATOM 0 HD13 LEU A 61 7.063 -9.072 -1.834 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.869 -6.525 -0.300 1.00 0.00 H new ATOM 0 HD22 LEU A 61 7.769 -6.620 -2.074 1.00 0.00 H new ATOM 0 HD23 LEU A 61 6.846 -5.377 -1.196 1.00 0.00 H new ATOM 863 N PRO A 62 6.438 -9.149 -5.123 1.00 0.00 N ATOM 864 CA PRO A 62 6.478 -10.507 -5.673 1.00 0.00 C ATOM 865 C PRO A 62 7.164 -11.493 -4.733 1.00 0.00 C ATOM 866 O PRO A 62 7.884 -11.093 -3.818 1.00 0.00 O ATOM 867 CB PRO A 62 7.289 -10.344 -6.961 1.00 0.00 C ATOM 868 CG PRO A 62 8.137 -9.142 -6.726 1.00 0.00 C ATOM 869 CD PRO A 62 7.324 -8.226 -5.853 1.00 0.00 C ATOM 0 HA PRO A 62 5.479 -10.913 -5.831 1.00 0.00 H new ATOM 0 HB2 PRO A 62 7.898 -11.226 -7.159 1.00 0.00 H new ATOM 0 HB3 PRO A 62 6.638 -10.206 -7.824 1.00 0.00 H new ATOM 0 HG2 PRO A 62 9.074 -9.414 -6.240 1.00 0.00 H new ATOM 0 HG3 PRO A 62 8.395 -8.657 -7.667 1.00 0.00 H new ATOM 0 HD2 PRO A 62 7.955 -7.653 -5.174 1.00 0.00 H new ATOM 0 HD3 PRO A 62 6.756 -7.507 -6.444 1.00 0.00 H new ATOM 877 N GLU A 63 6.936 -12.782 -4.965 1.00 0.00 N ATOM 878 CA GLU A 63 7.533 -13.823 -4.137 1.00 0.00 C ATOM 879 C GLU A 63 7.256 -13.568 -2.658 1.00 0.00 C ATOM 880 O GLU A 63 8.178 -13.518 -1.843 1.00 0.00 O ATOM 881 CB GLU A 63 9.042 -13.897 -4.380 1.00 0.00 C ATOM 882 CG GLU A 63 9.429 -14.813 -5.528 1.00 0.00 C ATOM 883 CD GLU A 63 10.912 -14.762 -5.840 1.00 0.00 C ATOM 884 OE1 GLU A 63 11.721 -14.785 -4.889 1.00 0.00 O ATOM 885 OE2 GLU A 63 11.264 -14.699 -7.037 1.00 0.00 O ATOM 0 H GLU A 63 6.343 -13.130 -5.718 1.00 0.00 H new ATOM 0 HA GLU A 63 7.081 -14.775 -4.414 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.418 -12.894 -4.583 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.532 -14.243 -3.470 1.00 0.00 H new ATOM 0 HG2 GLU A 63 9.148 -15.837 -5.281 1.00 0.00 H new ATOM 0 HG3 GLU A 63 8.864 -14.533 -6.417 1.00 0.00 H new ATOM 892 N ILE A 64 5.982 -13.407 -2.320 1.00 0.00 N ATOM 893 CA ILE A 64 5.584 -13.157 -0.940 1.00 0.00 C ATOM 894 C ILE A 64 5.670 -14.430 -0.104 1.00 0.00 C ATOM 895 O ILE A 64 5.409 -15.527 -0.596 1.00 0.00 O ATOM 896 CB ILE A 64 4.150 -12.599 -0.859 1.00 0.00 C ATOM 897 CG1 ILE A 64 4.171 -11.070 -0.915 1.00 0.00 C ATOM 898 CG2 ILE A 64 3.466 -13.080 0.411 1.00 0.00 C ATOM 899 CD1 ILE A 64 2.845 -10.462 -1.314 1.00 0.00 C ATOM 0 H ILE A 64 5.207 -13.445 -2.982 1.00 0.00 H new ATOM 0 HA ILE A 64 6.276 -12.415 -0.542 1.00 0.00 H new ATOM 0 HB ILE A 64 3.583 -12.967 -1.714 1.00 0.00 H new ATOM 0 HG12 ILE A 64 4.460 -10.683 0.062 1.00 0.00 H new ATOM 0 HG13 ILE A 64 4.936 -10.751 -1.623 1.00 0.00 H new ATOM 0 HG21 ILE A 64 2.454 -12.678 0.454 1.00 0.00 H new ATOM 0 HG22 ILE A 64 3.424 -14.169 0.411 1.00 0.00 H new ATOM 0 HG23 ILE A 64 4.029 -12.739 1.279 1.00 0.00 H new ATOM 0 HD11 ILE A 64 2.934 -9.376 -1.333 1.00 0.00 H new ATOM 0 HD12 ILE A 64 2.564 -10.820 -2.304 1.00 0.00 H new ATOM 0 HD13 ILE A 64 2.080 -10.751 -0.593 1.00 0.00 H new ATOM 911 N GLY A 65 6.036 -14.275 1.165 1.00 0.00 N ATOM 912 CA GLY A 65 6.148 -15.419 2.049 1.00 0.00 C ATOM 913 C GLY A 65 5.702 -15.105 3.464 1.00 0.00 C ATOM 914 O GLY A 65 4.948 -14.161 3.704 1.00 0.00 O ATOM 0 H GLY A 65 6.257 -13.377 1.596 1.00 0.00 H new ATOM 0 HA2 GLY A 65 5.547 -16.239 1.655 1.00 0.00 H new ATOM 0 HA3 GLY A 65 7.183 -15.762 2.065 1.00 0.00 H new ATOM 918 N PRO A 66 6.171 -15.910 4.429 1.00 0.00 N ATOM 919 CA PRO A 66 5.827 -15.733 5.843 1.00 0.00 C ATOM 920 C PRO A 66 6.462 -14.482 6.442 1.00 0.00 C ATOM 921 O PRO A 66 5.881 -13.839 7.316 1.00 0.00 O ATOM 922 CB PRO A 66 6.395 -16.990 6.506 1.00 0.00 C ATOM 923 CG PRO A 66 7.500 -17.426 5.607 1.00 0.00 C ATOM 924 CD PRO A 66 7.072 -17.054 4.214 1.00 0.00 C ATOM 0 HA PRO A 66 4.754 -15.605 5.989 1.00 0.00 H new ATOM 0 HB2 PRO A 66 6.762 -16.777 7.510 1.00 0.00 H new ATOM 0 HB3 PRO A 66 5.634 -17.765 6.603 1.00 0.00 H new ATOM 0 HG2 PRO A 66 8.436 -16.934 5.872 1.00 0.00 H new ATOM 0 HG3 PRO A 66 7.670 -18.500 5.690 1.00 0.00 H new ATOM 0 HD2 PRO A 66 7.924 -16.783 3.591 1.00 0.00 H new ATOM 0 HD3 PRO A 66 6.562 -17.879 3.716 1.00 0.00 H new ATOM 932 N GLN A 67 7.655 -14.143 5.964 1.00 0.00 N ATOM 933 CA GLN A 67 8.368 -12.969 6.454 1.00 0.00 C ATOM 934 C GLN A 67 7.803 -11.694 5.837 1.00 0.00 C ATOM 935 O GLN A 67 7.756 -10.647 6.484 1.00 0.00 O ATOM 936 CB GLN A 67 9.860 -13.085 6.140 1.00 0.00 C ATOM 937 CG GLN A 67 10.508 -14.334 6.714 1.00 0.00 C ATOM 938 CD GLN A 67 10.513 -14.345 8.230 1.00 0.00 C ATOM 939 OE1 GLN A 67 9.459 -14.339 8.866 1.00 0.00 O ATOM 940 NE2 GLN A 67 11.704 -14.361 8.818 1.00 0.00 N ATOM 0 H GLN A 67 8.148 -14.664 5.239 1.00 0.00 H new ATOM 0 HA GLN A 67 8.235 -12.918 7.535 1.00 0.00 H new ATOM 0 HB2 GLN A 67 9.997 -13.079 5.059 1.00 0.00 H new ATOM 0 HB3 GLN A 67 10.374 -12.207 6.531 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.978 -15.214 6.350 1.00 0.00 H new ATOM 0 HG3 GLN A 67 11.533 -14.407 6.351 1.00 0.00 H new ATOM 0 HE21 GLN A 67 12.552 -14.365 8.252 1.00 0.00 H new ATOM 0 HE22 GLN A 67 11.770 -14.369 9.836 1.00 0.00 H new ATOM 949 N ASP A 68 7.377 -11.788 4.582 1.00 0.00 N ATOM 950 CA ASP A 68 6.815 -10.641 3.877 1.00 0.00 C ATOM 951 C ASP A 68 5.602 -10.088 4.619 1.00 0.00 C ATOM 952 O ASP A 68 5.380 -8.878 4.648 1.00 0.00 O ATOM 953 CB ASP A 68 6.421 -11.035 2.453 1.00 0.00 C ATOM 954 CG ASP A 68 7.604 -11.522 1.639 1.00 0.00 C ATOM 955 OD1 ASP A 68 8.086 -12.643 1.906 1.00 0.00 O ATOM 956 OD2 ASP A 68 8.046 -10.784 0.734 1.00 0.00 O ATOM 0 H ASP A 68 7.410 -12.646 4.032 1.00 0.00 H new ATOM 0 HA ASP A 68 7.577 -9.863 3.833 1.00 0.00 H new ATOM 0 HB2 ASP A 68 5.664 -11.818 2.492 1.00 0.00 H new ATOM 0 HB3 ASP A 68 5.968 -10.178 1.954 1.00 0.00 H new ATOM 961 N GLN A 69 4.822 -10.983 5.217 1.00 0.00 N ATOM 962 CA GLN A 69 3.631 -10.584 5.957 1.00 0.00 C ATOM 963 C GLN A 69 3.936 -9.416 6.890 1.00 0.00 C ATOM 964 O GLN A 69 4.935 -9.425 7.606 1.00 0.00 O ATOM 965 CB GLN A 69 3.085 -11.765 6.761 1.00 0.00 C ATOM 966 CG GLN A 69 2.346 -12.788 5.914 1.00 0.00 C ATOM 967 CD GLN A 69 1.620 -13.823 6.750 1.00 0.00 C ATOM 968 OE1 GLN A 69 0.611 -13.525 7.390 1.00 0.00 O ATOM 969 NE2 GLN A 69 2.130 -15.049 6.749 1.00 0.00 N ATOM 0 H GLN A 69 4.993 -11.988 5.203 1.00 0.00 H new ATOM 0 HA GLN A 69 2.877 -10.264 5.238 1.00 0.00 H new ATOM 0 HB2 GLN A 69 3.911 -12.258 7.273 1.00 0.00 H new ATOM 0 HB3 GLN A 69 2.412 -11.389 7.531 1.00 0.00 H new ATOM 0 HG2 GLN A 69 1.628 -12.274 5.275 1.00 0.00 H new ATOM 0 HG3 GLN A 69 3.056 -13.290 5.257 1.00 0.00 H new ATOM 0 HE21 GLN A 69 2.968 -15.252 6.204 1.00 0.00 H new ATOM 0 HE22 GLN A 69 1.684 -15.787 7.293 1.00 0.00 H new ATOM 978 N GLY A 70 3.066 -8.410 6.874 1.00 0.00 N ATOM 979 CA GLY A 70 3.261 -7.248 7.722 1.00 0.00 C ATOM 980 C GLY A 70 2.385 -6.080 7.315 1.00 0.00 C ATOM 981 O GLY A 70 1.493 -6.224 6.477 1.00 0.00 O ATOM 0 H GLY A 70 2.231 -8.379 6.290 1.00 0.00 H new ATOM 0 HA2 GLY A 70 3.046 -7.517 8.756 1.00 0.00 H new ATOM 0 HA3 GLY A 70 4.307 -6.945 7.683 1.00 0.00 H new ATOM 985 N THR A 71 2.636 -4.918 7.910 1.00 0.00 N ATOM 986 CA THR A 71 1.862 -3.721 7.607 1.00 0.00 C ATOM 987 C THR A 71 2.515 -2.912 6.492 1.00 0.00 C ATOM 988 O THR A 71 3.712 -2.626 6.539 1.00 0.00 O ATOM 989 CB THR A 71 1.702 -2.826 8.850 1.00 0.00 C ATOM 990 OG1 THR A 71 2.951 -2.722 9.543 1.00 0.00 O ATOM 991 CG2 THR A 71 0.642 -3.385 9.787 1.00 0.00 C ATOM 0 H THR A 71 3.370 -4.781 8.605 1.00 0.00 H new ATOM 0 HA THR A 71 0.877 -4.055 7.281 1.00 0.00 H new ATOM 0 HB THR A 71 1.387 -1.836 8.519 1.00 0.00 H new ATOM 0 HG1 THR A 71 2.841 -2.150 10.331 1.00 0.00 H new ATOM 0 HG21 THR A 71 0.547 -2.736 10.657 1.00 0.00 H new ATOM 0 HG22 THR A 71 -0.314 -3.436 9.266 1.00 0.00 H new ATOM 0 HG23 THR A 71 0.932 -4.385 10.110 1.00 0.00 H new ATOM 999 N TYR A 72 1.722 -2.544 5.492 1.00 0.00 N ATOM 1000 CA TYR A 72 2.224 -1.768 4.364 1.00 0.00 C ATOM 1001 C TYR A 72 1.327 -0.566 4.087 1.00 0.00 C ATOM 1002 O TYR A 72 0.132 -0.715 3.832 1.00 0.00 O ATOM 1003 CB TYR A 72 2.319 -2.647 3.116 1.00 0.00 C ATOM 1004 CG TYR A 72 3.474 -3.622 3.148 1.00 0.00 C ATOM 1005 CD1 TYR A 72 4.722 -3.269 2.649 1.00 0.00 C ATOM 1006 CD2 TYR A 72 3.317 -4.897 3.677 1.00 0.00 C ATOM 1007 CE1 TYR A 72 5.779 -4.157 2.675 1.00 0.00 C ATOM 1008 CE2 TYR A 72 4.370 -5.791 3.709 1.00 0.00 C ATOM 1009 CZ TYR A 72 5.599 -5.417 3.207 1.00 0.00 C ATOM 1010 OH TYR A 72 6.649 -6.305 3.236 1.00 0.00 O ATOM 0 H TYR A 72 0.729 -2.771 5.439 1.00 0.00 H new ATOM 0 HA TYR A 72 3.219 -1.404 4.620 1.00 0.00 H new ATOM 0 HB2 TYR A 72 1.388 -3.203 3.002 1.00 0.00 H new ATOM 0 HB3 TYR A 72 2.418 -2.008 2.239 1.00 0.00 H new ATOM 0 HD1 TYR A 72 4.868 -2.283 2.234 1.00 0.00 H new ATOM 0 HD2 TYR A 72 2.356 -5.194 4.070 1.00 0.00 H new ATOM 0 HE1 TYR A 72 6.742 -3.867 2.281 1.00 0.00 H new ATOM 0 HE2 TYR A 72 4.231 -6.778 4.125 1.00 0.00 H new ATOM 0 HH TYR A 72 6.347 -7.157 3.614 1.00 0.00 H new ATOM 1020 N SER A 73 1.912 0.626 4.139 1.00 0.00 N ATOM 1021 CA SER A 73 1.166 1.855 3.897 1.00 0.00 C ATOM 1022 C SER A 73 1.903 2.752 2.906 1.00 0.00 C ATOM 1023 O SER A 73 3.101 2.586 2.673 1.00 0.00 O ATOM 1024 CB SER A 73 0.939 2.606 5.210 1.00 0.00 C ATOM 1025 OG SER A 73 0.395 3.893 4.974 1.00 0.00 O ATOM 0 H SER A 73 2.901 0.767 4.347 1.00 0.00 H new ATOM 0 HA SER A 73 0.200 1.586 3.469 1.00 0.00 H new ATOM 0 HB2 SER A 73 0.265 2.034 5.848 1.00 0.00 H new ATOM 0 HB3 SER A 73 1.883 2.700 5.747 1.00 0.00 H new ATOM 0 HG SER A 73 -0.439 3.993 5.478 1.00 0.00 H new ATOM 1031 N CYS A 74 1.179 3.703 2.327 1.00 0.00 N ATOM 1032 CA CYS A 74 1.761 4.627 1.361 1.00 0.00 C ATOM 1033 C CYS A 74 1.688 6.064 1.871 1.00 0.00 C ATOM 1034 O CYS A 74 0.625 6.540 2.267 1.00 0.00 O ATOM 1035 CB CYS A 74 1.040 4.514 0.017 1.00 0.00 C ATOM 1036 SG CYS A 74 -0.690 5.084 0.050 1.00 0.00 S ATOM 0 H CYS A 74 0.187 3.854 2.510 1.00 0.00 H new ATOM 0 HA CYS A 74 2.809 4.360 1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 74 1.588 5.093 -0.727 1.00 0.00 H new ATOM 0 HB3 CYS A 74 1.062 3.474 -0.309 1.00 0.00 H new ATOM 1041 N VAL A 75 2.827 6.750 1.856 1.00 0.00 N ATOM 1042 CA VAL A 75 2.893 8.132 2.315 1.00 0.00 C ATOM 1043 C VAL A 75 3.260 9.073 1.173 1.00 0.00 C ATOM 1044 O VAL A 75 4.130 8.767 0.358 1.00 0.00 O ATOM 1045 CB VAL A 75 3.919 8.298 3.452 1.00 0.00 C ATOM 1046 CG1 VAL A 75 3.998 9.751 3.893 1.00 0.00 C ATOM 1047 CG2 VAL A 75 3.564 7.395 4.624 1.00 0.00 C ATOM 0 H VAL A 75 3.716 6.371 1.531 1.00 0.00 H new ATOM 0 HA VAL A 75 1.902 8.389 2.690 1.00 0.00 H new ATOM 0 HB VAL A 75 4.900 8.004 3.079 1.00 0.00 H new ATOM 0 HG11 VAL A 75 4.728 9.848 4.697 1.00 0.00 H new ATOM 0 HG12 VAL A 75 4.302 10.371 3.050 1.00 0.00 H new ATOM 0 HG13 VAL A 75 3.021 10.077 4.249 1.00 0.00 H new ATOM 0 HG21 VAL A 75 4.299 7.524 5.419 1.00 0.00 H new ATOM 0 HG22 VAL A 75 2.574 7.657 4.999 1.00 0.00 H new ATOM 0 HG23 VAL A 75 3.564 6.356 4.296 1.00 0.00 H new ATOM 1057 N ALA A 76 2.591 10.220 1.121 1.00 0.00 N ATOM 1058 CA ALA A 76 2.849 11.208 0.080 1.00 0.00 C ATOM 1059 C ALA A 76 3.012 12.602 0.675 1.00 0.00 C ATOM 1060 O ALA A 76 2.044 13.213 1.130 1.00 0.00 O ATOM 1061 CB ALA A 76 1.725 11.199 -0.946 1.00 0.00 C ATOM 0 H ALA A 76 1.867 10.488 1.787 1.00 0.00 H new ATOM 0 HA ALA A 76 3.782 10.941 -0.416 1.00 0.00 H new ATOM 0 HB1 ALA A 76 1.930 11.941 -1.717 1.00 0.00 H new ATOM 0 HB2 ALA A 76 1.656 10.211 -1.402 1.00 0.00 H new ATOM 0 HB3 ALA A 76 0.782 11.438 -0.455 1.00 0.00 H new ATOM 1177 N GLU A 85 -0.723 9.663 4.670 1.00 0.00 N ATOM 1178 CA GLU A 85 -0.511 8.288 5.107 1.00 0.00 C ATOM 1179 C GLU A 85 -1.840 7.548 5.239 1.00 0.00 C ATOM 1180 O GLU A 85 -2.656 7.867 6.103 1.00 0.00 O ATOM 1181 CB GLU A 85 0.234 8.263 6.444 1.00 0.00 C ATOM 1182 CG GLU A 85 0.881 6.924 6.755 1.00 0.00 C ATOM 1183 CD GLU A 85 1.951 7.029 7.825 1.00 0.00 C ATOM 1184 OE1 GLU A 85 2.886 7.837 7.652 1.00 0.00 O ATOM 1185 OE2 GLU A 85 1.851 6.300 8.835 1.00 0.00 O ATOM 0 HA GLU A 85 0.093 7.783 4.353 1.00 0.00 H new ATOM 0 HB2 GLU A 85 1.003 9.036 6.436 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -0.463 8.515 7.243 1.00 0.00 H new ATOM 0 HG2 GLU A 85 0.114 6.221 7.081 1.00 0.00 H new ATOM 0 HG3 GLU A 85 1.321 6.517 5.845 1.00 0.00 H new ATOM 1192 N SER A 86 -2.048 6.560 4.375 1.00 0.00 N ATOM 1193 CA SER A 86 -3.279 5.778 4.391 1.00 0.00 C ATOM 1194 C SER A 86 -3.259 4.758 5.526 1.00 0.00 C ATOM 1195 O SER A 86 -2.328 4.727 6.331 1.00 0.00 O ATOM 1196 CB SER A 86 -3.472 5.063 3.052 1.00 0.00 C ATOM 1197 OG SER A 86 -4.807 4.613 2.902 1.00 0.00 O ATOM 0 H SER A 86 -1.381 6.282 3.655 1.00 0.00 H new ATOM 0 HA SER A 86 -4.112 6.461 4.553 1.00 0.00 H new ATOM 0 HB2 SER A 86 -3.219 5.739 2.235 1.00 0.00 H new ATOM 0 HB3 SER A 86 -2.790 4.215 2.987 1.00 0.00 H new ATOM 0 HG SER A 86 -5.154 4.901 2.032 1.00 0.00 H new ATOM 1203 N ARG A 87 -4.294 3.926 5.584 1.00 0.00 N ATOM 1204 CA ARG A 87 -4.398 2.906 6.620 1.00 0.00 C ATOM 1205 C ARG A 87 -3.363 1.806 6.405 1.00 0.00 C ATOM 1206 O ARG A 87 -2.940 1.549 5.278 1.00 0.00 O ATOM 1207 CB ARG A 87 -5.804 2.303 6.633 1.00 0.00 C ATOM 1208 CG ARG A 87 -6.844 3.200 7.284 1.00 0.00 C ATOM 1209 CD ARG A 87 -7.452 4.167 6.281 1.00 0.00 C ATOM 1210 NE ARG A 87 -8.431 3.514 5.415 1.00 0.00 N ATOM 1211 CZ ARG A 87 -8.912 4.063 4.305 1.00 0.00 C ATOM 1212 NH1 ARG A 87 -8.505 5.267 3.927 1.00 0.00 N ATOM 1213 NH2 ARG A 87 -9.800 3.406 3.570 1.00 0.00 N ATOM 0 H ARG A 87 -5.073 3.939 4.925 1.00 0.00 H new ATOM 0 HA ARG A 87 -4.205 3.380 7.582 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -6.109 2.091 5.608 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -5.777 1.350 7.161 1.00 0.00 H new ATOM 0 HG2 ARG A 87 -7.631 2.587 7.723 1.00 0.00 H new ATOM 0 HG3 ARG A 87 -6.384 3.760 8.098 1.00 0.00 H new ATOM 0 HD2 ARG A 87 -7.930 4.989 6.814 1.00 0.00 H new ATOM 0 HD3 ARG A 87 -6.660 4.601 5.670 1.00 0.00 H new ATOM 0 HE ARG A 87 -8.763 2.586 5.677 1.00 0.00 H new ATOM 0 HH11 ARG A 87 -7.821 5.774 4.489 1.00 0.00 H new ATOM 0 HH12 ARG A 87 -8.876 5.686 3.074 1.00 0.00 H new ATOM 0 HH21 ARG A 87 -10.114 2.479 3.857 1.00 0.00 H new ATOM 0 HH22 ARG A 87 -10.169 3.828 2.718 1.00 0.00 H new ATOM 1227 N ALA A 88 -2.958 1.160 7.494 1.00 0.00 N ATOM 1228 CA ALA A 88 -1.975 0.086 7.424 1.00 0.00 C ATOM 1229 C ALA A 88 -2.582 -1.176 6.822 1.00 0.00 C ATOM 1230 O ALA A 88 -3.616 -1.660 7.282 1.00 0.00 O ATOM 1231 CB ALA A 88 -1.411 -0.204 8.807 1.00 0.00 C ATOM 0 H ALA A 88 -3.296 1.362 8.435 1.00 0.00 H new ATOM 0 HA ALA A 88 -1.163 0.412 6.774 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -0.678 -1.008 8.740 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -0.931 0.692 9.200 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -2.219 -0.504 9.474 1.00 0.00 H new ATOM 1237 N VAL A 89 -1.932 -1.706 5.790 1.00 0.00 N ATOM 1238 CA VAL A 89 -2.408 -2.913 5.125 1.00 0.00 C ATOM 1239 C VAL A 89 -1.638 -4.141 5.599 1.00 0.00 C ATOM 1240 O VAL A 89 -0.444 -4.278 5.334 1.00 0.00 O ATOM 1241 CB VAL A 89 -2.279 -2.799 3.595 1.00 0.00 C ATOM 1242 CG1 VAL A 89 -2.695 -4.100 2.925 1.00 0.00 C ATOM 1243 CG2 VAL A 89 -3.108 -1.634 3.076 1.00 0.00 C ATOM 0 H VAL A 89 -1.074 -1.318 5.397 1.00 0.00 H new ATOM 0 HA VAL A 89 -3.460 -3.024 5.386 1.00 0.00 H new ATOM 0 HB VAL A 89 -1.234 -2.610 3.349 1.00 0.00 H new ATOM 0 HG11 VAL A 89 -2.597 -4.000 1.844 1.00 0.00 H new ATOM 0 HG12 VAL A 89 -2.055 -4.910 3.274 1.00 0.00 H new ATOM 0 HG13 VAL A 89 -3.732 -4.323 3.176 1.00 0.00 H new ATOM 0 HG21 VAL A 89 -3.005 -1.568 1.993 1.00 0.00 H new ATOM 0 HG22 VAL A 89 -4.156 -1.790 3.332 1.00 0.00 H new ATOM 0 HG23 VAL A 89 -2.758 -0.707 3.531 1.00 0.00 H new ATOM 1253 N SER A 90 -2.331 -5.032 6.302 1.00 0.00 N ATOM 1254 CA SER A 90 -1.712 -6.248 6.816 1.00 0.00 C ATOM 1255 C SER A 90 -1.768 -7.366 5.780 1.00 0.00 C ATOM 1256 O SER A 90 -2.810 -7.993 5.584 1.00 0.00 O ATOM 1257 CB SER A 90 -2.408 -6.695 8.103 1.00 0.00 C ATOM 1258 OG SER A 90 -3.753 -7.063 7.854 1.00 0.00 O ATOM 0 H SER A 90 -3.321 -4.934 6.528 1.00 0.00 H new ATOM 0 HA SER A 90 -0.666 -6.030 7.033 1.00 0.00 H new ATOM 0 HB2 SER A 90 -1.871 -7.539 8.536 1.00 0.00 H new ATOM 0 HB3 SER A 90 -2.378 -5.888 8.835 1.00 0.00 H new ATOM 0 HG SER A 90 -3.819 -7.484 6.971 1.00 0.00 H new ATOM 1264 N ILE A 91 -0.641 -7.610 5.119 1.00 0.00 N ATOM 1265 CA ILE A 91 -0.561 -8.652 4.104 1.00 0.00 C ATOM 1266 C ILE A 91 -0.350 -10.023 4.739 1.00 0.00 C ATOM 1267 O ILE A 91 0.689 -10.284 5.345 1.00 0.00 O ATOM 1268 CB ILE A 91 0.579 -8.380 3.106 1.00 0.00 C ATOM 1269 CG1 ILE A 91 0.299 -7.101 2.315 1.00 0.00 C ATOM 1270 CG2 ILE A 91 0.754 -9.563 2.166 1.00 0.00 C ATOM 1271 CD1 ILE A 91 -1.003 -7.138 1.546 1.00 0.00 C ATOM 0 H ILE A 91 0.229 -7.100 5.269 1.00 0.00 H new ATOM 0 HA ILE A 91 -1.510 -8.644 3.569 1.00 0.00 H new ATOM 0 HB ILE A 91 1.506 -8.244 3.664 1.00 0.00 H new ATOM 0 HG12 ILE A 91 0.282 -6.255 3.002 1.00 0.00 H new ATOM 0 HG13 ILE A 91 1.119 -6.928 1.618 1.00 0.00 H new ATOM 0 HG21 ILE A 91 1.564 -9.355 1.466 1.00 0.00 H new ATOM 0 HG22 ILE A 91 0.994 -10.455 2.745 1.00 0.00 H new ATOM 0 HG23 ILE A 91 -0.170 -9.728 1.612 1.00 0.00 H new ATOM 0 HD11 ILE A 91 -1.135 -6.199 1.009 1.00 0.00 H new ATOM 0 HD12 ILE A 91 -0.982 -7.963 0.834 1.00 0.00 H new ATOM 0 HD13 ILE A 91 -1.832 -7.279 2.240 1.00 0.00 H new ATOM 1283 N SER A 92 -1.342 -10.895 4.594 1.00 0.00 N ATOM 1284 CA SER A 92 -1.266 -12.239 5.155 1.00 0.00 C ATOM 1285 C SER A 92 -1.291 -13.291 4.050 1.00 0.00 C ATOM 1286 O SER A 92 -1.647 -12.999 2.908 1.00 0.00 O ATOM 1287 CB SER A 92 -2.424 -12.476 6.126 1.00 0.00 C ATOM 1288 OG SER A 92 -2.099 -12.019 7.428 1.00 0.00 O ATOM 0 H SER A 92 -2.208 -10.695 4.093 1.00 0.00 H new ATOM 0 HA SER A 92 -0.324 -12.327 5.696 1.00 0.00 H new ATOM 0 HB2 SER A 92 -3.315 -11.960 5.768 1.00 0.00 H new ATOM 0 HB3 SER A 92 -2.663 -13.539 6.159 1.00 0.00 H new ATOM 0 HG SER A 92 -1.217 -12.360 7.684 1.00 0.00 H new ATOM 1294 N ILE A 93 -0.911 -14.516 4.399 1.00 0.00 N ATOM 1295 CA ILE A 93 -0.891 -15.612 3.438 1.00 0.00 C ATOM 1296 C ILE A 93 -2.192 -16.406 3.483 1.00 0.00 C ATOM 1297 O ILE A 93 -2.783 -16.589 4.548 1.00 0.00 O ATOM 1298 CB ILE A 93 0.289 -16.566 3.698 1.00 0.00 C ATOM 1299 CG1 ILE A 93 1.610 -15.794 3.688 1.00 0.00 C ATOM 1300 CG2 ILE A 93 0.311 -17.677 2.658 1.00 0.00 C ATOM 1301 CD1 ILE A 93 2.781 -16.593 4.216 1.00 0.00 C ATOM 0 H ILE A 93 -0.613 -14.774 5.340 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.775 -15.165 2.451 1.00 0.00 H new ATOM 0 HB ILE A 93 0.161 -17.018 4.682 1.00 0.00 H new ATOM 0 HG12 ILE A 93 1.828 -15.476 2.668 1.00 0.00 H new ATOM 0 HG13 ILE A 93 1.498 -14.890 4.287 1.00 0.00 H new ATOM 0 HG21 ILE A 93 1.151 -18.343 2.855 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -0.620 -18.242 2.709 1.00 0.00 H new ATOM 0 HG23 ILE A 93 0.418 -17.243 1.664 1.00 0.00 H new ATOM 0 HD11 ILE A 93 3.684 -15.983 4.179 1.00 0.00 H new ATOM 0 HD12 ILE A 93 2.585 -16.889 5.247 1.00 0.00 H new ATOM 0 HD13 ILE A 93 2.920 -17.484 3.603 1.00 0.00 H new ATOM 1313 N ILE A 94 -2.632 -16.877 2.321 1.00 0.00 N ATOM 1314 CA ILE A 94 -3.861 -17.654 2.228 1.00 0.00 C ATOM 1315 C ILE A 94 -3.576 -19.149 2.331 1.00 0.00 C ATOM 1316 O ILE A 94 -2.586 -19.640 1.789 1.00 0.00 O ATOM 1317 CB ILE A 94 -4.606 -17.375 0.909 1.00 0.00 C ATOM 1318 CG1 ILE A 94 -4.947 -15.888 0.796 1.00 0.00 C ATOM 1319 CG2 ILE A 94 -5.867 -18.221 0.824 1.00 0.00 C ATOM 1320 CD1 ILE A 94 -5.475 -15.491 -0.565 1.00 0.00 C ATOM 0 H ILE A 94 -2.155 -16.734 1.431 1.00 0.00 H new ATOM 0 HA ILE A 94 -4.491 -17.348 3.063 1.00 0.00 H new ATOM 0 HB ILE A 94 -3.955 -17.644 0.077 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -5.690 -15.635 1.553 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -4.055 -15.301 1.016 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -6.382 -18.013 -0.114 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -5.600 -19.277 0.864 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -6.524 -17.981 1.660 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -5.696 -14.424 -0.572 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -4.725 -15.712 -1.325 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -6.385 -16.051 -0.780 1.00 0.00 H new ATOM 1332 N GLU A 95 -4.450 -19.866 3.029 1.00 0.00 N ATOM 1333 CA GLU A 95 -4.292 -21.305 3.202 1.00 0.00 C ATOM 1334 C GLU A 95 -5.139 -22.071 2.190 1.00 0.00 C ATOM 1335 O GLU A 95 -6.266 -21.691 1.872 1.00 0.00 O ATOM 1336 CB GLU A 95 -4.680 -21.717 4.624 1.00 0.00 C ATOM 1337 CG GLU A 95 -6.178 -21.685 4.879 1.00 0.00 C ATOM 1338 CD GLU A 95 -6.572 -22.444 6.131 1.00 0.00 C ATOM 1339 OE1 GLU A 95 -6.501 -21.855 7.230 1.00 0.00 O ATOM 1340 OE2 GLU A 95 -6.953 -23.627 6.012 1.00 0.00 O ATOM 0 H GLU A 95 -5.275 -19.474 3.484 1.00 0.00 H new ATOM 0 HA GLU A 95 -3.244 -21.552 3.034 1.00 0.00 H new ATOM 0 HB2 GLU A 95 -4.309 -22.724 4.816 1.00 0.00 H new ATOM 0 HB3 GLU A 95 -4.185 -21.054 5.333 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -6.506 -20.649 4.968 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -6.698 -22.111 4.021 1.00 0.00 H new