USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 444 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 61 SER OG : rot 150:sc= 0.437 USER MOD Set 1.2: A 63 GLN : amide:sc= -0.0214 K(o=0.42,f=2.2) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 20 CYS SG : rot -134:sc= 0.239 USER MOD Single : A 22 THR OG1 : rot 160:sc= 1.97 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 CYS SG : rot 9:sc= 0.157 USER MOD Single : A 26 HIS : no HE2:sc= -3.39! C(o=-3.4!,f=-4.2!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 HIS : no HD1:sc= -3.08 K(o=-3.1,f=-7.6!) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 183 N TRP A 14 2.604 -8.566 -1.299 1.00 0.00 N ATOM 184 CA TRP A 14 2.959 -8.110 0.035 1.00 0.00 C ATOM 185 C TRP A 14 1.865 -8.573 0.999 1.00 0.00 C ATOM 186 O TRP A 14 0.727 -8.799 0.590 1.00 0.00 O ATOM 187 CB TRP A 14 3.174 -6.596 0.058 1.00 0.00 C ATOM 188 CG TRP A 14 4.347 -6.121 -0.803 1.00 0.00 C ATOM 189 CD1 TRP A 14 5.616 -6.549 -0.776 1.00 0.00 C ATOM 190 CD2 TRP A 14 4.306 -5.104 -1.826 1.00 0.00 C ATOM 191 NE1 TRP A 14 6.394 -5.884 -1.703 1.00 0.00 N ATOM 192 CE2 TRP A 14 5.571 -4.978 -2.362 1.00 0.00 C ATOM 193 CE3 TRP A 14 3.235 -4.316 -2.284 1.00 0.00 C ATOM 194 CZ2 TRP A 14 5.884 -4.074 -3.384 1.00 0.00 C ATOM 195 CZ3 TRP A 14 3.564 -3.418 -3.305 1.00 0.00 C ATOM 196 CH2 TRP A 14 4.833 -3.279 -3.856 1.00 0.00 C ATOM 0 HA TRP A 14 3.908 -8.543 0.351 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.263 -6.105 -0.284 1.00 0.00 H new ATOM 0 HB3 TRP A 14 3.340 -6.278 1.087 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.984 -7.318 -0.113 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.389 -6.031 -1.873 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.237 -4.398 -1.879 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 6.883 -3.994 -3.787 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.777 -2.788 -3.693 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.007 -2.561 -4.644 1.00 0.00 H new ATOM 207 N ALA A 15 2.247 -8.700 2.261 1.00 0.00 N ATOM 208 CA ALA A 15 1.313 -9.131 3.287 1.00 0.00 C ATOM 209 C ALA A 15 0.945 -7.938 4.171 1.00 0.00 C ATOM 210 O ALA A 15 1.518 -6.858 4.031 1.00 0.00 O ATOM 211 CB ALA A 15 1.928 -10.282 4.086 1.00 0.00 C ATOM 0 H ALA A 15 3.192 -8.512 2.597 1.00 0.00 H new ATOM 0 HA ALA A 15 0.393 -9.502 2.836 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.227 -10.606 4.856 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.142 -11.115 3.417 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.853 -9.946 4.555 1.00 0.00 H new ATOM 217 N PRO A 16 -0.033 -8.179 5.084 1.00 0.00 N ATOM 218 CA PRO A 16 -0.483 -7.136 5.991 1.00 0.00 C ATOM 219 C PRO A 16 0.542 -6.894 7.101 1.00 0.00 C ATOM 220 O PRO A 16 0.814 -7.784 7.904 1.00 0.00 O ATOM 221 CB PRO A 16 -1.823 -7.624 6.516 1.00 0.00 C ATOM 222 CG PRO A 16 -1.856 -9.120 6.249 1.00 0.00 C ATOM 223 CD PRO A 16 -0.733 -9.445 5.278 1.00 0.00 C ATOM 0 HA PRO A 16 -0.590 -6.169 5.500 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.925 -7.415 7.581 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.647 -7.119 6.012 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.730 -9.676 7.178 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.819 -9.412 5.830 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.068 -10.207 5.683 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.123 -9.830 4.336 1.00 0.00 H new ATOM 231 N GLY A 17 1.083 -5.685 7.109 1.00 0.00 N ATOM 232 CA GLY A 17 2.072 -5.314 8.107 1.00 0.00 C ATOM 233 C GLY A 17 3.390 -4.905 7.447 1.00 0.00 C ATOM 234 O GLY A 17 4.332 -4.506 8.129 1.00 0.00 O ATOM 0 H GLY A 17 0.855 -4.949 6.440 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.693 -4.490 8.711 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.244 -6.152 8.783 1.00 0.00 H new ATOM 238 N THR A 18 3.414 -5.019 6.127 1.00 0.00 N ATOM 239 CA THR A 18 4.601 -4.667 5.367 1.00 0.00 C ATOM 240 C THR A 18 4.568 -3.187 4.981 1.00 0.00 C ATOM 241 O THR A 18 3.540 -2.681 4.533 1.00 0.00 O ATOM 242 CB THR A 18 4.688 -5.607 4.163 1.00 0.00 C ATOM 243 OG1 THR A 18 5.033 -6.867 4.730 1.00 0.00 O ATOM 244 CG2 THR A 18 5.868 -5.276 3.245 1.00 0.00 C ATOM 0 H THR A 18 2.630 -5.350 5.565 1.00 0.00 H new ATOM 0 HA THR A 18 5.504 -4.795 5.963 1.00 0.00 H new ATOM 0 HB THR A 18 3.760 -5.554 3.594 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.108 -7.536 4.018 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.884 -5.973 2.407 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.762 -4.258 2.869 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.799 -5.361 3.805 1.00 0.00 H new ATOM 252 N GLN A 19 5.705 -2.533 5.169 1.00 0.00 N ATOM 253 CA GLN A 19 5.819 -1.121 4.847 1.00 0.00 C ATOM 254 C GLN A 19 6.104 -0.938 3.355 1.00 0.00 C ATOM 255 O GLN A 19 7.132 -1.395 2.856 1.00 0.00 O ATOM 256 CB GLN A 19 6.898 -0.449 5.698 1.00 0.00 C ATOM 257 CG GLN A 19 6.422 -0.264 7.141 1.00 0.00 C ATOM 258 CD GLN A 19 7.544 0.291 8.021 1.00 0.00 C ATOM 259 OE1 GLN A 19 8.715 0.240 7.684 1.00 0.00 O ATOM 260 NE2 GLN A 19 7.121 0.823 9.164 1.00 0.00 N ATOM 0 H GLN A 19 6.556 -2.955 5.541 1.00 0.00 H new ATOM 0 HA GLN A 19 4.869 -0.639 5.077 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.805 -1.053 5.685 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.154 0.520 5.269 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.569 0.414 7.162 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.080 -1.219 7.540 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.125 0.833 9.384 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.792 1.221 9.821 1.00 0.00 H new ATOM 269 N CYS A 20 5.177 -0.270 2.685 1.00 0.00 N ATOM 270 CA CYS A 20 5.317 -0.021 1.260 1.00 0.00 C ATOM 271 C CYS A 20 5.546 1.477 1.054 1.00 0.00 C ATOM 272 O CYS A 20 5.131 2.291 1.878 1.00 0.00 O ATOM 273 CB CYS A 20 4.104 -0.526 0.476 1.00 0.00 C ATOM 274 SG CYS A 20 3.869 -2.317 0.773 1.00 0.00 S ATOM 0 H CYS A 20 4.326 0.107 3.102 1.00 0.00 H new ATOM 0 HA CYS A 20 6.173 -0.575 0.874 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.211 0.021 0.778 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.246 -0.341 -0.589 1.00 0.00 H new ATOM 0 HG CYS A 20 3.653 -2.920 -0.358 1.00 0.00 H new ATOM 280 N ILE A 21 6.206 1.796 -0.050 1.00 0.00 N ATOM 281 CA ILE A 21 6.495 3.183 -0.375 1.00 0.00 C ATOM 282 C ILE A 21 5.793 3.553 -1.683 1.00 0.00 C ATOM 283 O ILE A 21 5.579 2.696 -2.540 1.00 0.00 O ATOM 284 CB ILE A 21 8.005 3.424 -0.397 1.00 0.00 C ATOM 285 CG1 ILE A 21 8.699 2.668 0.738 1.00 0.00 C ATOM 286 CG2 ILE A 21 8.322 4.921 -0.366 1.00 0.00 C ATOM 287 CD1 ILE A 21 8.025 2.957 2.081 1.00 0.00 C ATOM 0 H ILE A 21 6.549 1.118 -0.731 1.00 0.00 H new ATOM 0 HA ILE A 21 6.101 3.845 0.396 1.00 0.00 H new ATOM 0 HB ILE A 21 8.399 3.030 -1.334 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.672 1.597 0.536 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.749 2.957 0.784 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.402 5.065 -0.382 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.878 5.405 -1.236 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.911 5.361 0.543 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.537 2.408 2.871 1.00 0.00 H new ATOM 0 HD12 ILE A 21 8.075 4.025 2.291 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.982 2.644 2.039 1.00 0.00 H new ATOM 299 N THR A 22 5.456 4.829 -1.796 1.00 0.00 N ATOM 300 CA THR A 22 4.783 5.322 -2.986 1.00 0.00 C ATOM 301 C THR A 22 5.798 5.598 -4.097 1.00 0.00 C ATOM 302 O THR A 22 6.907 6.058 -3.830 1.00 0.00 O ATOM 303 CB THR A 22 3.966 6.554 -2.591 1.00 0.00 C ATOM 304 OG1 THR A 22 4.924 7.434 -2.008 1.00 0.00 O ATOM 305 CG2 THR A 22 2.985 6.265 -1.453 1.00 0.00 C ATOM 0 H THR A 22 5.636 5.536 -1.084 1.00 0.00 H new ATOM 0 HA THR A 22 4.099 4.576 -3.391 1.00 0.00 H new ATOM 0 HB THR A 22 3.418 6.920 -3.459 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.573 8.349 -2.012 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.431 7.172 -1.211 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.289 5.485 -1.762 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.536 5.932 -0.574 1.00 0.00 H new ATOM 313 N LYS A 23 5.382 5.304 -5.321 1.00 0.00 N ATOM 314 CA LYS A 23 6.241 5.514 -6.473 1.00 0.00 C ATOM 315 C LYS A 23 6.167 6.982 -6.899 1.00 0.00 C ATOM 316 O LYS A 23 7.152 7.545 -7.375 1.00 0.00 O ATOM 317 CB LYS A 23 5.888 4.531 -7.591 1.00 0.00 C ATOM 318 CG LYS A 23 6.857 3.347 -7.607 1.00 0.00 C ATOM 319 CD LYS A 23 6.402 2.279 -8.603 1.00 0.00 C ATOM 320 CE LYS A 23 5.453 1.279 -7.939 1.00 0.00 C ATOM 321 NZ LYS A 23 5.466 -0.010 -8.667 1.00 0.00 N ATOM 0 H LYS A 23 4.462 4.922 -5.539 1.00 0.00 H new ATOM 0 HA LYS A 23 7.280 5.309 -6.215 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.869 4.169 -7.454 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.918 5.043 -8.553 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.856 3.694 -7.871 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.924 2.914 -6.609 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.903 2.754 -9.448 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.270 1.753 -9.000 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.749 1.121 -6.902 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.441 1.684 -7.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.817 -0.677 -8.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.162 0.143 -9.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.429 -0.403 -8.660 1.00 0.00 H new ATOM 335 N CYS A 24 4.989 7.560 -6.712 1.00 0.00 N ATOM 336 CA CYS A 24 4.773 8.951 -7.071 1.00 0.00 C ATOM 337 C CYS A 24 3.985 9.621 -5.944 1.00 0.00 C ATOM 338 O CYS A 24 3.606 8.967 -4.973 1.00 0.00 O ATOM 339 CB CYS A 24 4.064 9.084 -8.420 1.00 0.00 C ATOM 340 SG CYS A 24 5.218 8.664 -9.777 1.00 0.00 S ATOM 0 H CYS A 24 4.175 7.090 -6.317 1.00 0.00 H new ATOM 0 HA CYS A 24 5.734 9.452 -7.189 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.197 8.424 -8.451 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.695 10.102 -8.547 1.00 0.00 H new ATOM 0 HG CYS A 24 6.316 8.179 -9.278 1.00 0.00 H new ATOM 346 N GLU A 25 3.761 10.916 -6.110 1.00 0.00 N ATOM 347 CA GLU A 25 3.024 11.682 -5.118 1.00 0.00 C ATOM 348 C GLU A 25 1.581 11.895 -5.578 1.00 0.00 C ATOM 349 O GLU A 25 1.334 12.180 -6.748 1.00 0.00 O ATOM 350 CB GLU A 25 3.713 13.018 -4.835 1.00 0.00 C ATOM 351 CG GLU A 25 3.511 13.996 -5.995 1.00 0.00 C ATOM 352 CD GLU A 25 4.805 14.750 -6.308 1.00 0.00 C ATOM 353 OE1 GLU A 25 5.191 15.588 -5.464 1.00 0.00 O ATOM 354 OE2 GLU A 25 5.378 14.472 -7.383 1.00 0.00 O ATOM 0 H GLU A 25 4.077 11.455 -6.916 1.00 0.00 H new ATOM 0 HA GLU A 25 3.008 11.115 -4.187 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.314 13.450 -3.917 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.779 12.855 -4.674 1.00 0.00 H new ATOM 0 HG2 GLU A 25 3.179 13.453 -6.880 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.724 14.707 -5.743 1.00 0.00 H new ATOM 361 N HIS A 26 0.665 11.748 -4.632 1.00 0.00 N ATOM 362 CA HIS A 26 -0.748 11.921 -4.924 1.00 0.00 C ATOM 363 C HIS A 26 -1.348 12.953 -3.967 1.00 0.00 C ATOM 364 O HIS A 26 -1.561 12.663 -2.791 1.00 0.00 O ATOM 365 CB HIS A 26 -1.480 10.578 -4.884 1.00 0.00 C ATOM 366 CG HIS A 26 -2.545 10.427 -5.944 1.00 0.00 C ATOM 367 ND1 HIS A 26 -2.418 10.959 -7.215 1.00 0.00 N ATOM 368 CD2 HIS A 26 -3.755 9.798 -5.908 1.00 0.00 C ATOM 369 CE1 HIS A 26 -3.509 10.658 -7.905 1.00 0.00 C ATOM 370 NE2 HIS A 26 -4.336 9.939 -7.093 1.00 0.00 N ATOM 0 H HIS A 26 0.874 11.511 -3.662 1.00 0.00 H new ATOM 0 HA HIS A 26 -0.869 12.304 -5.937 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.752 9.775 -4.999 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -1.938 10.455 -3.903 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -1.621 11.492 -7.562 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.170 9.274 -5.059 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.708 10.934 -8.930 1.00 0.00 H new ATOM 378 N THR A 27 -1.604 14.135 -4.506 1.00 0.00 N ATOM 379 CA THR A 27 -2.175 15.211 -3.714 1.00 0.00 C ATOM 380 C THR A 27 -3.700 15.214 -3.840 1.00 0.00 C ATOM 381 O THR A 27 -4.400 15.673 -2.938 1.00 0.00 O ATOM 382 CB THR A 27 -1.526 16.523 -4.161 1.00 0.00 C ATOM 383 OG1 THR A 27 -2.203 16.851 -5.372 1.00 0.00 O ATOM 384 CG2 THR A 27 -0.068 16.340 -4.587 1.00 0.00 C ATOM 0 H THR A 27 -1.427 14.372 -5.482 1.00 0.00 H new ATOM 0 HA THR A 27 -1.968 15.074 -2.653 1.00 0.00 H new ATOM 0 HB THR A 27 -1.579 17.248 -3.349 1.00 0.00 H new ATOM 0 HG1 THR A 27 -1.845 17.690 -5.730 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.345 17.301 -4.895 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.509 15.949 -3.749 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.018 15.640 -5.421 1.00 0.00 H new ATOM 392 N ARG A 28 -4.170 14.696 -4.965 1.00 0.00 N ATOM 393 CA ARG A 28 -5.599 14.633 -5.220 1.00 0.00 C ATOM 394 C ARG A 28 -5.985 13.247 -5.740 1.00 0.00 C ATOM 395 O ARG A 28 -5.956 13.001 -6.944 1.00 0.00 O ATOM 396 CB ARG A 28 -6.023 15.690 -6.242 1.00 0.00 C ATOM 397 CG ARG A 28 -6.021 17.087 -5.620 1.00 0.00 C ATOM 398 CD ARG A 28 -7.447 17.615 -5.453 1.00 0.00 C ATOM 399 NE ARG A 28 -7.631 18.840 -6.263 1.00 0.00 N ATOM 400 CZ ARG A 28 -8.688 19.657 -6.161 1.00 0.00 C ATOM 401 NH1 ARG A 28 -9.663 19.384 -5.283 1.00 0.00 N ATOM 402 NH2 ARG A 28 -8.771 20.746 -6.937 1.00 0.00 N ATOM 0 H ARG A 28 -3.587 14.316 -5.710 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.113 14.827 -4.279 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.346 15.667 -7.096 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.019 15.457 -6.619 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.525 17.056 -4.650 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.449 17.768 -6.249 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.164 16.854 -5.761 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.643 17.831 -4.403 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.907 19.077 -6.942 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.600 18.555 -4.693 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.468 20.006 -5.205 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.029 20.953 -7.606 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.576 21.368 -6.859 1.00 0.00 H new ATOM 416 N PRO A 29 -6.346 12.354 -4.780 1.00 0.00 N ATOM 417 CA PRO A 29 -6.738 10.998 -5.128 1.00 0.00 C ATOM 418 C PRO A 29 -8.143 10.971 -5.732 1.00 0.00 C ATOM 419 O PRO A 29 -8.821 11.996 -5.782 1.00 0.00 O ATOM 420 CB PRO A 29 -6.633 10.213 -3.831 1.00 0.00 C ATOM 421 CG PRO A 29 -6.639 11.247 -2.716 1.00 0.00 C ATOM 422 CD PRO A 29 -6.392 12.609 -3.343 1.00 0.00 C ATOM 0 HA PRO A 29 -6.100 10.560 -5.896 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.468 9.520 -3.725 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.720 9.618 -3.807 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.594 11.236 -2.190 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -5.867 11.020 -1.980 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.187 13.311 -3.091 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.458 13.045 -2.988 1.00 0.00 H new ATOM 430 N LYS A 30 -8.540 9.787 -6.175 1.00 0.00 N ATOM 431 CA LYS A 30 -9.852 9.613 -6.773 1.00 0.00 C ATOM 432 C LYS A 30 -10.928 9.914 -5.727 1.00 0.00 C ATOM 433 O LYS A 30 -10.616 10.168 -4.565 1.00 0.00 O ATOM 434 CB LYS A 30 -9.975 8.223 -7.400 1.00 0.00 C ATOM 435 CG LYS A 30 -10.158 8.319 -8.916 1.00 0.00 C ATOM 436 CD LYS A 30 -11.136 7.255 -9.419 1.00 0.00 C ATOM 437 CE LYS A 30 -10.546 6.482 -10.599 1.00 0.00 C ATOM 438 NZ LYS A 30 -11.187 6.901 -11.866 1.00 0.00 N ATOM 0 H LYS A 30 -7.975 8.939 -6.131 1.00 0.00 H new ATOM 0 HA LYS A 30 -9.995 10.319 -7.591 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.083 7.638 -7.174 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.822 7.696 -6.961 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.527 9.310 -9.179 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.195 8.195 -9.411 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -11.375 6.564 -8.610 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -12.070 7.728 -9.721 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.471 6.655 -10.654 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.689 5.412 -10.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.775 6.366 -12.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -12.209 6.714 -11.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.028 7.918 -12.016 1.00 0.00 H new ATOM 452 N PRO A 31 -12.207 9.873 -6.190 1.00 0.00 N ATOM 453 CA PRO A 31 -13.331 10.138 -5.308 1.00 0.00 C ATOM 454 C PRO A 31 -13.592 8.950 -4.381 1.00 0.00 C ATOM 455 O PRO A 31 -14.324 8.028 -4.738 1.00 0.00 O ATOM 456 CB PRO A 31 -14.497 10.435 -6.236 1.00 0.00 C ATOM 457 CG PRO A 31 -14.104 9.873 -7.593 1.00 0.00 C ATOM 458 CD PRO A 31 -12.614 9.575 -7.560 1.00 0.00 C ATOM 0 HA PRO A 31 -13.150 10.977 -4.636 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -15.414 9.971 -5.872 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -14.684 11.507 -6.297 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -14.670 8.967 -7.809 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -14.333 10.588 -8.383 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.412 8.535 -7.816 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -12.071 10.190 -8.277 1.00 0.00 H new ATOM 466 N GLY A 32 -12.979 9.009 -3.208 1.00 0.00 N ATOM 467 CA GLY A 32 -13.137 7.950 -2.226 1.00 0.00 C ATOM 468 C GLY A 32 -11.813 7.219 -1.991 1.00 0.00 C ATOM 469 O GLY A 32 -11.803 6.071 -1.550 1.00 0.00 O ATOM 0 H GLY A 32 -12.372 9.774 -2.915 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -13.496 8.371 -1.287 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -13.892 7.242 -2.568 1.00 0.00 H new ATOM 473 N GLU A 33 -10.727 7.916 -2.295 1.00 0.00 N ATOM 474 CA GLU A 33 -9.401 7.348 -2.123 1.00 0.00 C ATOM 475 C GLU A 33 -8.590 8.186 -1.132 1.00 0.00 C ATOM 476 O GLU A 33 -9.011 9.274 -0.743 1.00 0.00 O ATOM 477 CB GLU A 33 -8.676 7.231 -3.464 1.00 0.00 C ATOM 478 CG GLU A 33 -9.108 5.969 -4.214 1.00 0.00 C ATOM 479 CD GLU A 33 -8.353 5.831 -5.537 1.00 0.00 C ATOM 480 OE1 GLU A 33 -7.268 6.444 -5.638 1.00 0.00 O ATOM 481 OE2 GLU A 33 -8.876 5.114 -6.417 1.00 0.00 O ATOM 0 H GLU A 33 -10.739 8.869 -2.659 1.00 0.00 H new ATOM 0 HA GLU A 33 -9.508 6.342 -1.717 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.887 8.110 -4.073 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -7.599 7.209 -3.298 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -8.924 5.092 -3.593 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -10.180 6.005 -4.405 1.00 0.00 H new ATOM 488 N LEU A 34 -7.441 7.646 -0.752 1.00 0.00 N ATOM 489 CA LEU A 34 -6.568 8.330 0.186 1.00 0.00 C ATOM 490 C LEU A 34 -5.497 9.101 -0.589 1.00 0.00 C ATOM 491 O LEU A 34 -5.184 8.759 -1.729 1.00 0.00 O ATOM 492 CB LEU A 34 -5.996 7.342 1.205 1.00 0.00 C ATOM 493 CG LEU A 34 -4.652 7.724 1.829 1.00 0.00 C ATOM 494 CD1 LEU A 34 -4.838 8.762 2.938 1.00 0.00 C ATOM 495 CD2 LEU A 34 -3.906 6.483 2.324 1.00 0.00 C ATOM 0 H LEU A 34 -7.095 6.743 -1.077 1.00 0.00 H new ATOM 0 HA LEU A 34 -7.132 9.061 0.766 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.723 7.216 2.007 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.886 6.373 0.719 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.035 8.185 1.058 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.868 9.016 3.365 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.298 9.659 2.523 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.481 8.351 3.717 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.954 6.782 2.763 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.508 5.972 3.076 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.724 5.810 1.486 1.00 0.00 H new ATOM 507 N ALA A 35 -4.966 10.127 0.059 1.00 0.00 N ATOM 508 CA ALA A 35 -3.937 10.949 -0.556 1.00 0.00 C ATOM 509 C ALA A 35 -2.594 10.670 0.122 1.00 0.00 C ATOM 510 O ALA A 35 -2.553 10.280 1.288 1.00 0.00 O ATOM 511 CB ALA A 35 -4.340 12.422 -0.467 1.00 0.00 C ATOM 0 H ALA A 35 -5.229 10.408 1.004 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.830 10.703 -1.613 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.569 13.039 -0.928 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.285 12.573 -0.989 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.454 12.705 0.579 1.00 0.00 H new ATOM 517 N PHE A 36 -1.529 10.881 -0.637 1.00 0.00 N ATOM 518 CA PHE A 36 -0.188 10.656 -0.125 1.00 0.00 C ATOM 519 C PHE A 36 0.859 11.321 -1.020 1.00 0.00 C ATOM 520 O PHE A 36 0.553 11.737 -2.136 1.00 0.00 O ATOM 521 CB PHE A 36 0.043 9.144 -0.125 1.00 0.00 C ATOM 522 CG PHE A 36 -0.106 8.492 -1.501 1.00 0.00 C ATOM 523 CD1 PHE A 36 -1.318 8.028 -1.906 1.00 0.00 C ATOM 524 CD2 PHE A 36 0.975 8.376 -2.319 1.00 0.00 C ATOM 525 CE1 PHE A 36 -1.456 7.423 -3.183 1.00 0.00 C ATOM 526 CE2 PHE A 36 0.836 7.771 -3.596 1.00 0.00 C ATOM 527 CZ PHE A 36 -0.376 7.307 -4.001 1.00 0.00 C ATOM 0 H PHE A 36 -1.568 11.206 -1.603 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.095 11.081 0.874 1.00 0.00 H new ATOM 0 HB2 PHE A 36 1.044 8.940 0.256 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.662 8.679 0.564 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.176 8.120 -1.256 1.00 0.00 H new ATOM 0 HD2 PHE A 36 1.938 8.744 -1.997 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.419 7.055 -3.505 1.00 0.00 H new ATOM 0 HE2 PHE A 36 1.694 7.679 -4.246 1.00 0.00 H new ATOM 0 HZ PHE A 36 -0.481 6.846 -4.972 1.00 0.00 H new ATOM 537 N ARG A 37 2.074 11.401 -0.496 1.00 0.00 N ATOM 538 CA ARG A 37 3.168 12.008 -1.234 1.00 0.00 C ATOM 539 C ARG A 37 4.142 10.933 -1.721 1.00 0.00 C ATOM 540 O ARG A 37 3.980 9.755 -1.404 1.00 0.00 O ATOM 541 CB ARG A 37 3.925 13.016 -0.367 1.00 0.00 C ATOM 542 CG ARG A 37 3.137 14.320 -0.228 1.00 0.00 C ATOM 543 CD ARG A 37 3.219 15.150 -1.511 1.00 0.00 C ATOM 544 NE ARG A 37 3.057 16.587 -1.196 1.00 0.00 N ATOM 545 CZ ARG A 37 2.958 17.552 -2.120 1.00 0.00 C ATOM 546 NH1 ARG A 37 3.004 17.240 -3.423 1.00 0.00 N ATOM 547 NH2 ARG A 37 2.813 18.829 -1.743 1.00 0.00 N ATOM 0 H ARG A 37 2.324 11.055 0.431 1.00 0.00 H new ATOM 0 HA ARG A 37 2.740 12.530 -2.090 1.00 0.00 H new ATOM 0 HB2 ARG A 37 4.106 12.589 0.620 1.00 0.00 H new ATOM 0 HB3 ARG A 37 4.900 13.221 -0.809 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.095 14.097 -0.001 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.528 14.898 0.609 1.00 0.00 H new ATOM 0 HD2 ARG A 37 4.178 14.983 -2.001 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.444 14.833 -2.209 1.00 0.00 H new ATOM 0 HE ARG A 37 3.018 16.860 -0.214 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.114 16.268 -3.711 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.929 17.975 -4.126 1.00 0.00 H new ATOM 0 HH21 ARG A 37 2.778 19.067 -0.752 1.00 0.00 H new ATOM 0 HH22 ARG A 37 2.738 19.563 -2.447 1.00 0.00 H new ATOM 561 N LYS A 38 5.131 11.376 -2.483 1.00 0.00 N ATOM 562 CA LYS A 38 6.130 10.466 -3.016 1.00 0.00 C ATOM 563 C LYS A 38 7.117 10.093 -1.908 1.00 0.00 C ATOM 564 O LYS A 38 7.728 10.968 -1.295 1.00 0.00 O ATOM 565 CB LYS A 38 6.796 11.068 -4.255 1.00 0.00 C ATOM 566 CG LYS A 38 7.790 10.084 -4.876 1.00 0.00 C ATOM 567 CD LYS A 38 8.913 10.826 -5.603 1.00 0.00 C ATOM 568 CE LYS A 38 8.691 10.808 -7.117 1.00 0.00 C ATOM 569 NZ LYS A 38 9.983 10.682 -7.829 1.00 0.00 N ATOM 0 H LYS A 38 5.262 12.353 -2.744 1.00 0.00 H new ATOM 0 HA LYS A 38 5.662 9.541 -3.351 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.035 11.333 -4.989 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.312 11.989 -3.984 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.213 9.449 -4.098 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.270 9.429 -5.575 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.960 11.856 -5.251 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.872 10.364 -5.367 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.039 9.977 -7.385 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.186 11.723 -7.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 9.814 10.671 -8.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.593 11.489 -7.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.451 9.797 -7.546 1.00 0.00 H new ATOM 583 N GLY A 39 7.243 8.793 -1.685 1.00 0.00 N ATOM 584 CA GLY A 39 8.145 8.294 -0.661 1.00 0.00 C ATOM 585 C GLY A 39 7.477 8.312 0.715 1.00 0.00 C ATOM 586 O GLY A 39 8.082 8.741 1.697 1.00 0.00 O ATOM 0 H GLY A 39 6.736 8.070 -2.196 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.453 7.278 -0.906 1.00 0.00 H new ATOM 0 HA3 GLY A 39 9.048 8.904 -0.639 1.00 0.00 H new ATOM 590 N ASP A 40 6.239 7.842 0.743 1.00 0.00 N ATOM 591 CA ASP A 40 5.482 7.799 1.983 1.00 0.00 C ATOM 592 C ASP A 40 5.449 6.361 2.506 1.00 0.00 C ATOM 593 O ASP A 40 5.350 5.415 1.726 1.00 0.00 O ATOM 594 CB ASP A 40 4.038 8.255 1.763 1.00 0.00 C ATOM 595 CG ASP A 40 3.719 9.660 2.277 1.00 0.00 C ATOM 596 OD1 ASP A 40 3.791 9.843 3.511 1.00 0.00 O ATOM 597 OD2 ASP A 40 3.410 10.520 1.423 1.00 0.00 O ATOM 0 H ASP A 40 5.741 7.487 -0.073 1.00 0.00 H new ATOM 0 HA ASP A 40 5.966 8.466 2.697 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.819 8.216 0.696 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.370 7.545 2.251 1.00 0.00 H new ATOM 602 N VAL A 41 5.535 6.242 3.823 1.00 0.00 N ATOM 603 CA VAL A 41 5.516 4.936 4.459 1.00 0.00 C ATOM 604 C VAL A 41 4.085 4.601 4.884 1.00 0.00 C ATOM 605 O VAL A 41 3.431 5.398 5.556 1.00 0.00 O ATOM 606 CB VAL A 41 6.508 4.907 5.623 1.00 0.00 C ATOM 607 CG1 VAL A 41 6.328 3.642 6.465 1.00 0.00 C ATOM 608 CG2 VAL A 41 7.948 5.030 5.120 1.00 0.00 C ATOM 0 H VAL A 41 5.618 7.029 4.467 1.00 0.00 H new ATOM 0 HA VAL A 41 5.835 4.165 3.758 1.00 0.00 H new ATOM 0 HB VAL A 41 6.301 5.767 6.261 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.045 3.646 7.286 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.316 3.614 6.868 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.495 2.763 5.842 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.633 5.007 5.968 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.172 4.200 4.450 1.00 0.00 H new ATOM 0 HG23 VAL A 41 8.067 5.971 4.583 1.00 0.00 H new ATOM 618 N VAL A 42 3.641 3.422 4.476 1.00 0.00 N ATOM 619 CA VAL A 42 2.300 2.972 4.807 1.00 0.00 C ATOM 620 C VAL A 42 2.344 1.492 5.194 1.00 0.00 C ATOM 621 O VAL A 42 3.228 0.758 4.756 1.00 0.00 O ATOM 622 CB VAL A 42 1.350 3.257 3.642 1.00 0.00 C ATOM 623 CG1 VAL A 42 1.206 4.762 3.407 1.00 0.00 C ATOM 624 CG2 VAL A 42 1.814 2.545 2.369 1.00 0.00 C ATOM 0 H VAL A 42 4.186 2.764 3.919 1.00 0.00 H new ATOM 0 HA VAL A 42 1.914 3.521 5.666 1.00 0.00 H new ATOM 0 HB VAL A 42 0.368 2.864 3.907 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.525 4.937 2.574 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.808 5.234 4.305 1.00 0.00 H new ATOM 0 HG13 VAL A 42 2.182 5.189 3.174 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.121 2.764 1.556 1.00 0.00 H new ATOM 0 HG22 VAL A 42 2.811 2.894 2.100 1.00 0.00 H new ATOM 0 HG23 VAL A 42 1.840 1.469 2.543 1.00 0.00 H new ATOM 634 N THR A 43 1.378 1.098 6.011 1.00 0.00 N ATOM 635 CA THR A 43 1.295 -0.280 6.462 1.00 0.00 C ATOM 636 C THR A 43 0.113 -0.989 5.799 1.00 0.00 C ATOM 637 O THR A 43 -1.008 -0.481 5.815 1.00 0.00 O ATOM 638 CB THR A 43 1.220 -0.274 7.991 1.00 0.00 C ATOM 639 OG1 THR A 43 2.523 0.133 8.401 1.00 0.00 O ATOM 640 CG2 THR A 43 1.068 -1.680 8.575 1.00 0.00 C ATOM 0 H THR A 43 0.646 1.710 6.372 1.00 0.00 H new ATOM 0 HA THR A 43 2.179 -0.846 6.167 1.00 0.00 H new ATOM 0 HB THR A 43 0.381 0.345 8.311 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.563 0.166 9.380 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.020 -1.619 9.662 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.153 -2.134 8.196 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.923 -2.290 8.283 1.00 0.00 H new ATOM 648 N ILE A 44 0.402 -2.150 5.231 1.00 0.00 N ATOM 649 CA ILE A 44 -0.623 -2.933 4.563 1.00 0.00 C ATOM 650 C ILE A 44 -1.682 -3.356 5.584 1.00 0.00 C ATOM 651 O ILE A 44 -1.474 -4.302 6.343 1.00 0.00 O ATOM 652 CB ILE A 44 0.005 -4.106 3.808 1.00 0.00 C ATOM 653 CG1 ILE A 44 1.016 -3.611 2.771 1.00 0.00 C ATOM 654 CG2 ILE A 44 -1.071 -4.994 3.180 1.00 0.00 C ATOM 655 CD1 ILE A 44 0.306 -3.009 1.557 1.00 0.00 C ATOM 0 H ILE A 44 1.332 -2.568 5.220 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.129 -2.332 3.808 1.00 0.00 H new ATOM 0 HB ILE A 44 0.551 -4.720 4.524 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.669 -2.864 3.222 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.650 -4.438 2.453 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.597 -5.820 2.650 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.719 -5.389 3.962 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.665 -4.406 2.480 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.047 -2.665 0.836 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.327 -3.766 1.094 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.308 -2.167 1.875 1.00 0.00 H new ATOM 667 N LEU A 45 -2.793 -2.635 5.570 1.00 0.00 N ATOM 668 CA LEU A 45 -3.884 -2.924 6.485 1.00 0.00 C ATOM 669 C LEU A 45 -4.474 -4.296 6.152 1.00 0.00 C ATOM 670 O LEU A 45 -4.638 -5.135 7.036 1.00 0.00 O ATOM 671 CB LEU A 45 -4.913 -1.792 6.466 1.00 0.00 C ATOM 672 CG LEU A 45 -4.418 -0.427 6.949 1.00 0.00 C ATOM 673 CD1 LEU A 45 -5.436 0.670 6.630 1.00 0.00 C ATOM 674 CD2 LEU A 45 -4.066 -0.467 8.438 1.00 0.00 C ATOM 0 H LEU A 45 -2.961 -1.851 4.939 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.518 -2.974 7.510 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.284 -1.682 5.447 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.761 -2.088 7.084 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.503 -0.184 6.408 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.060 1.630 6.984 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.594 0.717 5.553 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.380 0.445 7.126 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.717 0.515 8.756 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -4.950 -0.742 9.014 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.280 -1.203 8.606 1.00 0.00 H new ATOM 686 N GLU A 46 -4.775 -4.481 4.875 1.00 0.00 N ATOM 687 CA GLU A 46 -5.343 -5.737 4.415 1.00 0.00 C ATOM 688 C GLU A 46 -4.775 -6.105 3.043 1.00 0.00 C ATOM 689 O GLU A 46 -3.947 -5.379 2.495 1.00 0.00 O ATOM 690 CB GLU A 46 -6.871 -5.667 4.376 1.00 0.00 C ATOM 691 CG GLU A 46 -7.487 -6.494 5.505 1.00 0.00 C ATOM 692 CD GLU A 46 -8.562 -5.695 6.246 1.00 0.00 C ATOM 693 OE1 GLU A 46 -8.184 -4.685 6.878 1.00 0.00 O ATOM 694 OE2 GLU A 46 -9.737 -6.113 6.164 1.00 0.00 O ATOM 0 H GLU A 46 -4.636 -3.782 4.145 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.067 -6.519 5.122 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.193 -4.629 4.463 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.231 -6.033 3.414 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.923 -7.406 5.097 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.708 -6.799 6.204 1.00 0.00 H new ATOM 784 N TRP A 53 -5.348 -3.038 -6.205 1.00 0.00 N ATOM 785 CA TRP A 53 -5.587 -1.996 -5.221 1.00 0.00 C ATOM 786 C TRP A 53 -5.307 -2.581 -3.835 1.00 0.00 C ATOM 787 O TRP A 53 -5.783 -3.667 -3.508 1.00 0.00 O ATOM 788 CB TRP A 53 -7.002 -1.429 -5.355 1.00 0.00 C ATOM 789 CG TRP A 53 -7.141 -0.351 -6.432 1.00 0.00 C ATOM 790 CD1 TRP A 53 -7.605 -0.487 -7.682 1.00 0.00 C ATOM 791 CD2 TRP A 53 -6.792 1.043 -6.302 1.00 0.00 C ATOM 792 NE1 TRP A 53 -7.580 0.712 -8.364 1.00 0.00 N ATOM 793 CE2 TRP A 53 -7.070 1.672 -7.498 1.00 0.00 C ATOM 794 CE3 TRP A 53 -6.258 1.750 -5.209 1.00 0.00 C ATOM 795 CZ2 TRP A 53 -6.848 3.037 -7.716 1.00 0.00 C ATOM 796 CZ3 TRP A 53 -6.042 3.113 -5.444 1.00 0.00 C ATOM 797 CH2 TRP A 53 -6.317 3.761 -6.642 1.00 0.00 C ATOM 0 HA TRP A 53 -4.918 -1.151 -5.384 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -7.689 -2.244 -5.581 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -7.307 -1.011 -4.396 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.955 -1.418 -8.103 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -7.880 0.866 -9.327 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -6.033 1.279 -4.264 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -7.074 3.506 -8.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -5.633 3.703 -4.637 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -6.122 4.818 -6.744 1.00 0.00 H new ATOM 808 N TYR A 54 -4.535 -1.835 -3.058 1.00 0.00 N ATOM 809 CA TYR A 54 -4.186 -2.266 -1.715 1.00 0.00 C ATOM 810 C TYR A 54 -4.619 -1.229 -0.677 1.00 0.00 C ATOM 811 O TYR A 54 -4.642 -0.032 -0.961 1.00 0.00 O ATOM 812 CB TYR A 54 -2.661 -2.385 -1.694 1.00 0.00 C ATOM 813 CG TYR A 54 -2.134 -3.721 -2.223 1.00 0.00 C ATOM 814 CD1 TYR A 54 -2.040 -4.809 -1.378 1.00 0.00 C ATOM 815 CD2 TYR A 54 -1.754 -3.839 -3.544 1.00 0.00 C ATOM 816 CE1 TYR A 54 -1.544 -6.066 -1.876 1.00 0.00 C ATOM 817 CE2 TYR A 54 -1.258 -5.096 -4.042 1.00 0.00 C ATOM 818 CZ TYR A 54 -1.178 -6.147 -3.183 1.00 0.00 C ATOM 819 OH TYR A 54 -0.710 -7.335 -3.653 1.00 0.00 O ATOM 0 H TYR A 54 -4.142 -0.935 -3.333 1.00 0.00 H new ATOM 0 HA TYR A 54 -4.682 -3.206 -1.472 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -2.235 -1.577 -2.289 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.310 -2.247 -0.671 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.338 -4.717 -0.344 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.829 -2.988 -4.205 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.465 -6.925 -1.226 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -0.957 -5.201 -5.074 1.00 0.00 H new ATOM 0 HH TYR A 54 -0.488 -7.246 -4.603 1.00 0.00 H new ATOM 829 N ARG A 55 -4.951 -1.725 0.506 1.00 0.00 N ATOM 830 CA ARG A 55 -5.381 -0.857 1.588 1.00 0.00 C ATOM 831 C ARG A 55 -4.267 -0.710 2.627 1.00 0.00 C ATOM 832 O ARG A 55 -3.943 -1.664 3.333 1.00 0.00 O ATOM 833 CB ARG A 55 -6.636 -1.407 2.270 1.00 0.00 C ATOM 834 CG ARG A 55 -7.220 -0.386 3.249 1.00 0.00 C ATOM 835 CD ARG A 55 -8.240 -1.043 4.181 1.00 0.00 C ATOM 836 NE ARG A 55 -9.232 -0.041 4.632 1.00 0.00 N ATOM 837 CZ ARG A 55 -10.463 -0.344 5.066 1.00 0.00 C ATOM 838 NH1 ARG A 55 -10.861 -1.623 5.110 1.00 0.00 N ATOM 839 NH2 ARG A 55 -11.295 0.630 5.455 1.00 0.00 N ATOM 0 H ARG A 55 -4.931 -2.718 0.739 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.612 0.118 1.158 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -7.382 -1.662 1.517 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.392 -2.327 2.801 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -6.418 0.059 3.838 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -7.696 0.423 2.695 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -8.744 -1.859 3.664 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -7.732 -1.477 5.042 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.961 0.942 4.611 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -10.227 -2.365 4.813 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.798 -1.855 5.440 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -10.992 1.603 5.421 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -12.232 0.399 5.785 1.00 0.00 H new ATOM 853 N VAL A 56 -3.712 0.491 2.686 1.00 0.00 N ATOM 854 CA VAL A 56 -2.641 0.774 3.627 1.00 0.00 C ATOM 855 C VAL A 56 -3.080 1.896 4.570 1.00 0.00 C ATOM 856 O VAL A 56 -4.159 2.463 4.407 1.00 0.00 O ATOM 857 CB VAL A 56 -1.352 1.101 2.869 1.00 0.00 C ATOM 858 CG1 VAL A 56 -1.066 0.048 1.796 1.00 0.00 C ATOM 859 CG2 VAL A 56 -1.414 2.502 2.260 1.00 0.00 C ATOM 0 H VAL A 56 -3.983 1.279 2.098 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.429 -0.102 4.240 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.529 1.084 3.584 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -0.145 0.303 1.272 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -0.957 -0.930 2.266 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.892 0.019 1.085 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -0.486 2.709 1.727 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.252 2.560 1.565 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -1.549 3.238 3.053 1.00 0.00 H new ATOM 869 N LYS A 57 -2.221 2.183 5.537 1.00 0.00 N ATOM 870 CA LYS A 57 -2.506 3.227 6.507 1.00 0.00 C ATOM 871 C LYS A 57 -1.372 4.253 6.494 1.00 0.00 C ATOM 872 O LYS A 57 -0.204 3.896 6.643 1.00 0.00 O ATOM 873 CB LYS A 57 -2.770 2.619 7.886 1.00 0.00 C ATOM 874 CG LYS A 57 -3.279 3.680 8.864 1.00 0.00 C ATOM 875 CD LYS A 57 -2.910 3.319 10.305 1.00 0.00 C ATOM 876 CE LYS A 57 -3.416 4.382 11.282 1.00 0.00 C ATOM 877 NZ LYS A 57 -4.478 3.825 12.150 1.00 0.00 N ATOM 0 H LYS A 57 -1.327 1.710 5.670 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.419 3.758 6.238 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.503 1.817 7.800 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.854 2.173 8.272 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.853 4.650 8.608 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.361 3.773 8.774 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.338 2.350 10.562 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.828 3.223 10.394 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.590 4.744 11.894 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -3.802 5.238 10.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.810 4.560 12.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -5.273 3.501 11.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -4.098 3.022 12.691 1.00 0.00 H new ATOM 891 N HIS A 58 -1.755 5.509 6.314 1.00 0.00 N ATOM 892 CA HIS A 58 -0.784 6.590 6.279 1.00 0.00 C ATOM 893 C HIS A 58 -0.305 6.894 7.700 1.00 0.00 C ATOM 894 O HIS A 58 -1.105 7.239 8.568 1.00 0.00 O ATOM 895 CB HIS A 58 -1.363 7.817 5.573 1.00 0.00 C ATOM 896 CG HIS A 58 -0.328 8.677 4.888 1.00 0.00 C ATOM 897 ND1 HIS A 58 0.550 9.490 5.583 1.00 0.00 N ATOM 898 CD2 HIS A 58 -0.039 8.841 3.565 1.00 0.00 C ATOM 899 CE1 HIS A 58 1.327 10.111 4.708 1.00 0.00 C ATOM 900 NE2 HIS A 58 0.960 9.708 3.458 1.00 0.00 N ATOM 0 H HIS A 58 -2.724 5.802 6.191 1.00 0.00 H new ATOM 0 HA HIS A 58 0.086 6.285 5.697 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.093 7.487 4.834 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -1.899 8.424 6.303 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -0.539 8.349 2.744 1.00 0.00 H new ATOM 0 HE1 HIS A 58 2.113 10.813 4.943 1.00 0.00 H new ATOM 0 HE2 HIS A 58 1.384 10.021 2.585 1.00 0.00 H new ATOM 908 N HIS A 59 0.999 6.756 7.892 1.00 0.00 N ATOM 909 CA HIS A 59 1.594 7.013 9.193 1.00 0.00 C ATOM 910 C HIS A 59 1.346 8.468 9.593 1.00 0.00 C ATOM 911 O HIS A 59 0.579 8.740 10.515 1.00 0.00 O ATOM 912 CB HIS A 59 3.079 6.643 9.193 1.00 0.00 C ATOM 913 CG HIS A 59 3.708 6.628 10.565 1.00 0.00 C ATOM 914 ND1 HIS A 59 3.505 5.602 11.472 1.00 0.00 N ATOM 915 CD2 HIS A 59 4.538 7.522 11.175 1.00 0.00 C ATOM 916 CE1 HIS A 59 4.186 5.878 12.575 1.00 0.00 C ATOM 917 NE2 HIS A 59 4.825 7.068 12.389 1.00 0.00 N ATOM 0 H HIS A 59 1.660 6.470 7.169 1.00 0.00 H new ATOM 0 HA HIS A 59 1.121 6.381 9.944 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.198 5.659 8.739 1.00 0.00 H new ATOM 0 HB3 HIS A 59 3.619 7.351 8.565 1.00 0.00 H new ATOM 0 HD2 HIS A 59 4.900 8.443 10.743 1.00 0.00 H new ATOM 0 HE1 HIS A 59 4.227 5.267 13.465 1.00 0.00 H new ATOM 0 HE2 HIS A 59 5.425 7.533 13.071 1.00 0.00 H new ATOM 925 N THR A 60 2.011 9.366 8.880 1.00 0.00 N ATOM 926 CA THR A 60 1.872 10.787 9.149 1.00 0.00 C ATOM 927 C THR A 60 0.397 11.157 9.317 1.00 0.00 C ATOM 928 O THR A 60 -0.012 11.627 10.377 1.00 0.00 O ATOM 929 CB THR A 60 2.566 11.552 8.020 1.00 0.00 C ATOM 930 OG1 THR A 60 3.950 11.270 8.208 1.00 0.00 O ATOM 931 CG2 THR A 60 2.468 13.069 8.194 1.00 0.00 C ATOM 0 H THR A 60 2.647 9.137 8.117 1.00 0.00 H new ATOM 0 HA THR A 60 2.352 11.060 10.089 1.00 0.00 H new ATOM 0 HB THR A 60 2.125 11.267 7.065 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.474 11.726 7.517 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.976 13.564 7.366 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.420 13.367 8.206 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.938 13.359 9.134 1.00 0.00 H new ATOM 939 N SER A 61 -0.361 10.930 8.254 1.00 0.00 N ATOM 940 CA SER A 61 -1.782 11.234 8.270 1.00 0.00 C ATOM 941 C SER A 61 -2.475 10.435 9.375 1.00 0.00 C ATOM 942 O SER A 61 -2.840 10.989 10.411 1.00 0.00 O ATOM 943 CB SER A 61 -2.425 10.932 6.915 1.00 0.00 C ATOM 944 OG SER A 61 -2.923 12.110 6.286 1.00 0.00 O ATOM 0 H SER A 61 -0.018 10.539 7.376 1.00 0.00 H new ATOM 0 HA SER A 61 -1.902 12.299 8.470 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.692 10.456 6.264 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.240 10.221 7.051 1.00 0.00 H new ATOM 0 HG SER A 61 -2.878 12.005 5.313 1.00 0.00 H new ATOM 950 N GLY A 62 -2.636 9.145 9.118 1.00 0.00 N ATOM 951 CA GLY A 62 -3.279 8.265 10.078 1.00 0.00 C ATOM 952 C GLY A 62 -4.635 7.783 9.558 1.00 0.00 C ATOM 953 O GLY A 62 -5.438 7.241 10.317 1.00 0.00 O ATOM 0 H GLY A 62 -2.332 8.688 8.258 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -2.636 7.407 10.278 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -3.414 8.789 11.024 1.00 0.00 H new ATOM 957 N GLN A 63 -4.850 8.000 8.269 1.00 0.00 N ATOM 958 CA GLN A 63 -6.095 7.595 7.639 1.00 0.00 C ATOM 959 C GLN A 63 -5.936 6.221 6.984 1.00 0.00 C ATOM 960 O GLN A 63 -4.865 5.619 7.047 1.00 0.00 O ATOM 961 CB GLN A 63 -6.559 8.638 6.621 1.00 0.00 C ATOM 962 CG GLN A 63 -6.321 10.057 7.142 1.00 0.00 C ATOM 963 CD GLN A 63 -6.525 11.090 6.032 1.00 0.00 C ATOM 964 OE1 GLN A 63 -7.630 11.348 5.584 1.00 0.00 O ATOM 965 NE2 GLN A 63 -5.401 11.665 5.615 1.00 0.00 N ATOM 0 H GLN A 63 -4.183 8.451 7.643 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.863 7.522 8.409 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -6.024 8.497 5.682 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -7.619 8.498 6.409 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -7.003 10.265 7.967 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -5.309 10.138 7.537 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -4.508 11.403 6.033 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -5.431 12.368 4.877 1.00 0.00 H new ATOM 974 N GLU A 64 -7.018 5.766 6.369 1.00 0.00 N ATOM 975 CA GLU A 64 -7.012 4.475 5.703 1.00 0.00 C ATOM 976 C GLU A 64 -7.756 4.562 4.369 1.00 0.00 C ATOM 977 O GLU A 64 -8.961 4.807 4.341 1.00 0.00 O ATOM 978 CB GLU A 64 -7.618 3.392 6.598 1.00 0.00 C ATOM 979 CG GLU A 64 -6.922 3.354 7.960 1.00 0.00 C ATOM 980 CD GLU A 64 -7.777 2.618 8.993 1.00 0.00 C ATOM 981 OE1 GLU A 64 -8.133 1.453 8.709 1.00 0.00 O ATOM 982 OE2 GLU A 64 -8.057 3.235 10.043 1.00 0.00 O ATOM 0 H GLU A 64 -7.904 6.268 6.318 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.977 4.197 5.503 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -8.683 3.582 6.735 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -7.527 2.421 6.112 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.955 2.860 7.865 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -6.728 4.371 8.302 1.00 0.00 H new ATOM 989 N GLY A 65 -7.007 4.358 3.295 1.00 0.00 N ATOM 990 CA GLY A 65 -7.580 4.411 1.961 1.00 0.00 C ATOM 991 C GLY A 65 -6.937 3.367 1.046 1.00 0.00 C ATOM 992 O GLY A 65 -5.986 2.693 1.439 1.00 0.00 O ATOM 0 H GLY A 65 -6.008 4.156 3.322 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.655 4.239 2.016 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -7.438 5.406 1.540 1.00 0.00 H new ATOM 996 N LEU A 66 -7.483 3.265 -0.157 1.00 0.00 N ATOM 997 CA LEU A 66 -6.974 2.314 -1.131 1.00 0.00 C ATOM 998 C LEU A 66 -5.758 2.916 -1.838 1.00 0.00 C ATOM 999 O LEU A 66 -5.617 4.136 -1.908 1.00 0.00 O ATOM 1000 CB LEU A 66 -8.087 1.879 -2.087 1.00 0.00 C ATOM 1001 CG LEU A 66 -9.247 1.106 -1.457 1.00 0.00 C ATOM 1002 CD1 LEU A 66 -10.473 1.113 -2.373 1.00 0.00 C ATOM 1003 CD2 LEU A 66 -8.820 -0.315 -1.083 1.00 0.00 C ATOM 0 H LEU A 66 -8.272 3.825 -0.479 1.00 0.00 H new ATOM 0 HA LEU A 66 -6.637 1.404 -0.635 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.490 2.768 -2.573 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.646 1.261 -2.869 1.00 0.00 H new ATOM 0 HG LEU A 66 -9.532 1.611 -0.534 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.283 0.557 -1.901 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.792 2.141 -2.546 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -10.219 0.647 -3.325 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.663 -0.843 -0.637 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.493 -0.844 -1.978 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.999 -0.272 -0.367 1.00 0.00 H new ATOM 1015 N LEU A 67 -4.910 2.032 -2.344 1.00 0.00 N ATOM 1016 CA LEU A 67 -3.711 2.461 -3.042 1.00 0.00 C ATOM 1017 C LEU A 67 -3.528 1.612 -4.302 1.00 0.00 C ATOM 1018 O LEU A 67 -3.895 0.438 -4.322 1.00 0.00 O ATOM 1019 CB LEU A 67 -2.504 2.434 -2.102 1.00 0.00 C ATOM 1020 CG LEU A 67 -1.741 3.751 -1.951 1.00 0.00 C ATOM 1021 CD1 LEU A 67 -0.862 3.735 -0.699 1.00 0.00 C ATOM 1022 CD2 LEU A 67 -0.937 4.067 -3.213 1.00 0.00 C ATOM 0 H LEU A 67 -5.030 1.021 -2.284 1.00 0.00 H new ATOM 0 HA LEU A 67 -3.810 3.497 -3.366 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -2.844 2.119 -1.115 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.809 1.673 -2.457 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.467 4.554 -1.824 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.331 4.683 -0.615 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -1.487 3.590 0.182 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -0.141 2.920 -0.771 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -0.404 5.008 -3.079 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.220 3.267 -3.397 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.613 4.151 -4.064 1.00 0.00 H new ATOM 1034 N ALA A 68 -2.960 2.238 -5.322 1.00 0.00 N ATOM 1035 CA ALA A 68 -2.724 1.554 -6.582 1.00 0.00 C ATOM 1036 C ALA A 68 -1.624 0.508 -6.392 1.00 0.00 C ATOM 1037 O ALA A 68 -0.492 0.847 -6.050 1.00 0.00 O ATOM 1038 CB ALA A 68 -2.373 2.580 -7.662 1.00 0.00 C ATOM 0 H ALA A 68 -2.656 3.212 -5.302 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.623 1.031 -6.909 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -2.196 2.067 -8.607 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -3.199 3.282 -7.779 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -1.474 3.123 -7.370 1.00 0.00 H new ATOM 1044 N ALA A 69 -1.996 -0.743 -6.621 1.00 0.00 N ATOM 1045 CA ALA A 69 -1.055 -1.841 -6.478 1.00 0.00 C ATOM 1046 C ALA A 69 0.152 -1.594 -7.386 1.00 0.00 C ATOM 1047 O ALA A 69 1.230 -2.137 -7.153 1.00 0.00 O ATOM 1048 CB ALA A 69 -1.760 -3.162 -6.793 1.00 0.00 C ATOM 0 H ALA A 69 -2.936 -1.020 -6.904 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.690 -1.902 -5.453 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -1.054 -3.986 -6.686 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.591 -3.304 -6.103 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -2.137 -3.138 -7.815 1.00 0.00 H new ATOM 1054 N GLY A 70 -0.070 -0.773 -8.402 1.00 0.00 N ATOM 1055 CA GLY A 70 0.985 -0.447 -9.346 1.00 0.00 C ATOM 1056 C GLY A 70 1.573 0.936 -9.055 1.00 0.00 C ATOM 1057 O GLY A 70 2.008 1.634 -9.969 1.00 0.00 O ATOM 0 H GLY A 70 -0.966 -0.324 -8.592 1.00 0.00 H new ATOM 0 HA2 GLY A 70 1.772 -1.199 -9.292 1.00 0.00 H new ATOM 0 HA3 GLY A 70 0.590 -0.472 -10.362 1.00 0.00 H new ATOM 1061 N ALA A 71 1.565 1.290 -7.778 1.00 0.00 N ATOM 1062 CA ALA A 71 2.092 2.577 -7.356 1.00 0.00 C ATOM 1063 C ALA A 71 2.766 2.424 -5.991 1.00 0.00 C ATOM 1064 O ALA A 71 2.983 3.409 -5.288 1.00 0.00 O ATOM 1065 CB ALA A 71 0.963 3.609 -7.336 1.00 0.00 C ATOM 0 H ALA A 71 1.202 0.709 -7.022 1.00 0.00 H new ATOM 0 HA ALA A 71 2.846 2.932 -8.058 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.358 4.574 -7.019 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.537 3.701 -8.335 1.00 0.00 H new ATOM 0 HB3 ALA A 71 0.189 3.288 -6.639 1.00 0.00 H new ATOM 1071 N LEU A 72 3.078 1.180 -5.657 1.00 0.00 N ATOM 1072 CA LEU A 72 3.723 0.886 -4.389 1.00 0.00 C ATOM 1073 C LEU A 72 5.035 0.142 -4.649 1.00 0.00 C ATOM 1074 O LEU A 72 5.158 -0.579 -5.638 1.00 0.00 O ATOM 1075 CB LEU A 72 2.765 0.135 -3.462 1.00 0.00 C ATOM 1076 CG LEU A 72 1.469 0.865 -3.104 1.00 0.00 C ATOM 1077 CD1 LEU A 72 0.341 -0.128 -2.818 1.00 0.00 C ATOM 1078 CD2 LEU A 72 1.688 1.833 -1.939 1.00 0.00 C ATOM 0 H LEU A 72 2.896 0.365 -6.242 1.00 0.00 H new ATOM 0 HA LEU A 72 3.977 1.809 -3.868 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.506 -0.814 -3.931 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.294 -0.100 -2.538 1.00 0.00 H new ATOM 0 HG LEU A 72 1.164 1.460 -3.965 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.569 0.417 -2.566 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.164 -0.741 -3.701 1.00 0.00 H new ATOM 0 HD13 LEU A 72 0.623 -0.768 -1.982 1.00 0.00 H new ATOM 0 HD21 LEU A 72 0.751 2.339 -1.705 1.00 0.00 H new ATOM 0 HD22 LEU A 72 2.029 1.279 -1.065 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.440 2.572 -2.216 1.00 0.00 H new ATOM 1090 N ARG A 73 5.981 0.343 -3.744 1.00 0.00 N ATOM 1091 CA ARG A 73 7.279 -0.299 -3.863 1.00 0.00 C ATOM 1092 C ARG A 73 7.763 -0.776 -2.493 1.00 0.00 C ATOM 1093 O ARG A 73 7.160 -0.454 -1.470 1.00 0.00 O ATOM 1094 CB ARG A 73 8.315 0.658 -4.457 1.00 0.00 C ATOM 1095 CG ARG A 73 8.481 1.900 -3.579 1.00 0.00 C ATOM 1096 CD ARG A 73 9.838 1.895 -2.873 1.00 0.00 C ATOM 1097 NE ARG A 73 10.286 3.284 -2.628 1.00 0.00 N ATOM 1098 CZ ARG A 73 10.742 4.106 -3.583 1.00 0.00 C ATOM 1099 NH1 ARG A 73 10.813 3.683 -4.853 1.00 0.00 N ATOM 1100 NH2 ARG A 73 11.127 5.350 -3.269 1.00 0.00 N ATOM 0 H ARG A 73 5.875 0.941 -2.925 1.00 0.00 H new ATOM 0 HA ARG A 73 7.166 -1.154 -4.530 1.00 0.00 H new ATOM 0 HB2 ARG A 73 9.273 0.147 -4.555 1.00 0.00 H new ATOM 0 HB3 ARG A 73 8.008 0.955 -5.460 1.00 0.00 H new ATOM 0 HG2 ARG A 73 8.389 2.797 -4.191 1.00 0.00 H new ATOM 0 HG3 ARG A 73 7.682 1.936 -2.839 1.00 0.00 H new ATOM 0 HD2 ARG A 73 9.764 1.356 -1.928 1.00 0.00 H new ATOM 0 HD3 ARG A 73 10.573 1.369 -3.483 1.00 0.00 H new ATOM 0 HE ARG A 73 10.245 3.638 -1.672 1.00 0.00 H new ATOM 0 HH11 ARG A 73 10.520 2.736 -5.092 1.00 0.00 H new ATOM 0 HH12 ARG A 73 11.160 4.308 -5.580 1.00 0.00 H new ATOM 0 HH21 ARG A 73 11.073 5.672 -2.303 1.00 0.00 H new ATOM 0 HH22 ARG A 73 11.474 5.975 -3.996 1.00 0.00 H new ATOM 1114 N GLU A 74 8.848 -1.537 -2.516 1.00 0.00 N ATOM 1115 CA GLU A 74 9.420 -2.062 -1.288 1.00 0.00 C ATOM 1116 C GLU A 74 10.465 -1.093 -0.731 1.00 0.00 C ATOM 1117 O GLU A 74 11.545 -0.945 -1.301 1.00 0.00 O ATOM 1118 CB GLU A 74 10.024 -3.450 -1.514 1.00 0.00 C ATOM 1119 CG GLU A 74 9.836 -4.337 -0.282 1.00 0.00 C ATOM 1120 CD GLU A 74 11.012 -5.302 -0.116 1.00 0.00 C ATOM 1121 OE1 GLU A 74 12.131 -4.906 -0.508 1.00 0.00 O ATOM 1122 OE2 GLU A 74 10.765 -6.414 0.398 1.00 0.00 O ATOM 0 H GLU A 74 9.346 -1.802 -3.366 1.00 0.00 H new ATOM 0 HA GLU A 74 8.621 -2.164 -0.553 1.00 0.00 H new ATOM 0 HB2 GLU A 74 9.554 -3.918 -2.379 1.00 0.00 H new ATOM 0 HB3 GLU A 74 11.086 -3.356 -1.740 1.00 0.00 H new ATOM 0 HG2 GLU A 74 9.743 -3.714 0.608 1.00 0.00 H new ATOM 0 HG3 GLU A 74 8.908 -4.901 -0.374 1.00 0.00 H new ATOM 1129 N ARG A 75 10.106 -0.458 0.375 1.00 0.00 N ATOM 1130 CA ARG A 75 11.000 0.493 1.014 1.00 0.00 C ATOM 1131 C ARG A 75 12.429 -0.052 1.035 1.00 0.00 C ATOM 1132 O ARG A 75 12.734 -0.975 1.788 1.00 0.00 O ATOM 1133 CB ARG A 75 10.553 0.790 2.447 1.00 0.00 C ATOM 1134 CG ARG A 75 11.238 2.049 2.985 1.00 0.00 C ATOM 1135 CD ARG A 75 10.849 2.304 4.443 1.00 0.00 C ATOM 1136 NE ARG A 75 11.771 3.291 5.047 1.00 0.00 N ATOM 1137 CZ ARG A 75 11.639 3.782 6.287 1.00 0.00 C ATOM 1138 NH1 ARG A 75 10.621 3.381 7.061 1.00 0.00 N ATOM 1139 NH2 ARG A 75 12.523 4.675 6.752 1.00 0.00 N ATOM 0 H ARG A 75 9.209 -0.583 0.845 1.00 0.00 H new ATOM 0 HA ARG A 75 10.969 1.417 0.436 1.00 0.00 H new ATOM 0 HB2 ARG A 75 9.471 0.920 2.475 1.00 0.00 H new ATOM 0 HB3 ARG A 75 10.789 -0.059 3.089 1.00 0.00 H new ATOM 0 HG2 ARG A 75 12.320 1.940 2.907 1.00 0.00 H new ATOM 0 HG3 ARG A 75 10.959 2.908 2.375 1.00 0.00 H new ATOM 0 HD2 ARG A 75 9.824 2.672 4.496 1.00 0.00 H new ATOM 0 HD3 ARG A 75 10.882 1.371 5.006 1.00 0.00 H new ATOM 0 HE ARG A 75 12.556 3.618 4.484 1.00 0.00 H new ATOM 0 HH11 ARG A 75 9.947 2.702 6.706 1.00 0.00 H new ATOM 0 HH12 ARG A 75 10.520 3.754 8.005 1.00 0.00 H new ATOM 0 HH21 ARG A 75 13.297 4.981 6.162 1.00 0.00 H new ATOM 0 HH22 ARG A 75 12.422 5.048 7.696 1.00 0.00 H new