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 -178:sc= -1.82! USER MOD Set 1.2: A 63 GLN : amide:sc= -2.72! K(o=-4.5!,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=-0.55) USER MOD Single : A 20 CYS SG : rot -44:sc= -7.53! USER MOD Single : A 22 THR OG1 : rot -174:sc= 1.29 USER MOD Single : A 23 LYS NZ :NH3+ -132:sc= 0.271 (180deg=0) USER MOD Single : A 24 CYS SG : rot -1:sc= 0.394 USER MOD Single : A 26 HIS : no HD1:sc= -3.37! C(o=-3.4!,f=-4.3!) 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= -4.84! C(o=-4.8!,f=-10!) USER MOD Single : A 59 HIS : no HD1:sc= -0.272 X(o=-0.27,f=-0.56) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 183 N TRP A 14 2.567 -8.293 -1.317 1.00 0.00 N ATOM 184 CA TRP A 14 2.881 -7.794 0.011 1.00 0.00 C ATOM 185 C TRP A 14 1.815 -8.315 0.976 1.00 0.00 C ATOM 186 O TRP A 14 0.646 -8.432 0.611 1.00 0.00 O ATOM 187 CB TRP A 14 2.994 -6.268 0.011 1.00 0.00 C ATOM 188 CG TRP A 14 4.240 -5.736 -0.700 1.00 0.00 C ATOM 189 CD1 TRP A 14 5.524 -5.986 -0.411 1.00 0.00 C ATOM 190 CD2 TRP A 14 4.268 -4.847 -1.837 1.00 0.00 C ATOM 191 NE1 TRP A 14 6.375 -5.326 -1.275 1.00 0.00 N ATOM 192 CE2 TRP A 14 5.586 -4.612 -2.169 1.00 0.00 C ATOM 193 CE3 TRP A 14 3.214 -4.262 -2.560 1.00 0.00 C ATOM 194 CZ2 TRP A 14 5.973 -3.787 -3.233 1.00 0.00 C ATOM 195 CZ3 TRP A 14 3.617 -3.441 -3.620 1.00 0.00 C ATOM 196 CH2 TRP A 14 4.939 -3.193 -3.967 1.00 0.00 C ATOM 0 HA TRP A 14 3.855 -8.157 0.339 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.109 -5.848 -0.467 1.00 0.00 H new ATOM 0 HB3 TRP A 14 2.998 -5.914 1.042 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.852 -6.624 0.396 1.00 0.00 H new ATOM 0 HE1 TRP A 14 7.394 -5.357 -1.260 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.176 -4.432 -2.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 7.012 -3.618 -3.474 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 2.846 -2.967 -4.209 1.00 0.00 H new ATOM 0 HH2 TRP A 14 5.168 -2.545 -4.800 1.00 0.00 H new ATOM 207 N ALA A 15 2.256 -8.614 2.189 1.00 0.00 N ATOM 208 CA ALA A 15 1.354 -9.120 3.210 1.00 0.00 C ATOM 209 C ALA A 15 0.970 -7.980 4.156 1.00 0.00 C ATOM 210 O ALA A 15 1.456 -6.859 4.012 1.00 0.00 O ATOM 211 CB ALA A 15 2.016 -10.288 3.943 1.00 0.00 C ATOM 0 H ALA A 15 3.226 -8.516 2.488 1.00 0.00 H new ATOM 0 HA ALA A 15 0.436 -9.497 2.758 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.339 -10.667 4.709 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.242 -11.083 3.232 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.939 -9.947 4.411 1.00 0.00 H new ATOM 217 N PRO A 16 0.080 -8.315 5.128 1.00 0.00 N ATOM 218 CA PRO A 16 -0.374 -7.332 6.097 1.00 0.00 C ATOM 219 C PRO A 16 0.710 -7.049 7.139 1.00 0.00 C ATOM 220 O PRO A 16 1.211 -7.968 7.784 1.00 0.00 O ATOM 221 CB PRO A 16 -1.636 -7.928 6.699 1.00 0.00 C ATOM 222 CG PRO A 16 -1.586 -9.414 6.386 1.00 0.00 C ATOM 223 CD PRO A 16 -0.516 -9.632 5.329 1.00 0.00 C ATOM 0 HA PRO A 16 -0.583 -6.362 5.647 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.674 -7.757 7.775 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.527 -7.469 6.271 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.357 -9.986 7.285 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.555 -9.761 6.026 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.227 -10.356 5.662 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -0.945 -10.018 4.404 1.00 0.00 H new ATOM 231 N GLY A 17 1.039 -5.772 7.272 1.00 0.00 N ATOM 232 CA GLY A 17 2.054 -5.356 8.225 1.00 0.00 C ATOM 233 C GLY A 17 3.335 -4.925 7.508 1.00 0.00 C ATOM 234 O GLY A 17 4.248 -4.386 8.132 1.00 0.00 O ATOM 0 H GLY A 17 0.621 -5.012 6.736 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.675 -4.531 8.828 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.274 -6.176 8.909 1.00 0.00 H new ATOM 238 N THR A 18 3.361 -5.179 6.208 1.00 0.00 N ATOM 239 CA THR A 18 4.515 -4.823 5.400 1.00 0.00 C ATOM 240 C THR A 18 4.452 -3.348 4.999 1.00 0.00 C ATOM 241 O THR A 18 3.381 -2.833 4.680 1.00 0.00 O ATOM 242 CB THR A 18 4.567 -5.776 4.204 1.00 0.00 C ATOM 243 OG1 THR A 18 4.822 -7.052 4.787 1.00 0.00 O ATOM 244 CG2 THR A 18 5.781 -5.527 3.308 1.00 0.00 C ATOM 0 H THR A 18 2.602 -5.627 5.694 1.00 0.00 H new ATOM 0 HA THR A 18 5.441 -4.934 5.964 1.00 0.00 H new ATOM 0 HB THR A 18 3.655 -5.670 3.617 1.00 0.00 H new ATOM 0 HG1 THR A 18 4.870 -7.730 4.081 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.769 -6.230 2.475 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.746 -4.508 2.923 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.695 -5.665 3.886 1.00 0.00 H new ATOM 252 N GLN A 19 5.612 -2.710 5.028 1.00 0.00 N ATOM 253 CA GLN A 19 5.702 -1.304 4.672 1.00 0.00 C ATOM 254 C GLN A 19 5.990 -1.153 3.177 1.00 0.00 C ATOM 255 O GLN A 19 6.795 -1.896 2.618 1.00 0.00 O ATOM 256 CB GLN A 19 6.767 -0.593 5.510 1.00 0.00 C ATOM 257 CG GLN A 19 6.321 -0.463 6.968 1.00 0.00 C ATOM 258 CD GLN A 19 7.479 -0.008 7.857 1.00 0.00 C ATOM 259 OE1 GLN A 19 8.612 -0.437 7.713 1.00 0.00 O ATOM 260 NE2 GLN A 19 7.134 0.882 8.783 1.00 0.00 N ATOM 0 H GLN A 19 6.498 -3.141 5.293 1.00 0.00 H new ATOM 0 HA GLN A 19 4.743 -0.833 4.887 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.704 -1.148 5.461 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.960 0.396 5.095 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.501 0.252 7.039 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.940 -1.421 7.322 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.167 1.200 8.850 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.836 1.247 9.426 1.00 0.00 H new ATOM 269 N CYS A 20 5.316 -0.186 2.572 1.00 0.00 N ATOM 270 CA CYS A 20 5.489 0.072 1.153 1.00 0.00 C ATOM 271 C CYS A 20 5.732 1.571 0.963 1.00 0.00 C ATOM 272 O CYS A 20 5.429 2.370 1.848 1.00 0.00 O ATOM 273 CB CYS A 20 4.291 -0.420 0.338 1.00 0.00 C ATOM 274 SG CYS A 20 2.732 0.092 1.147 1.00 0.00 S ATOM 0 H CYS A 20 4.649 0.428 3.039 1.00 0.00 H new ATOM 0 HA CYS A 20 6.350 -0.484 0.782 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.337 -0.014 -0.672 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.324 -1.506 0.247 1.00 0.00 H new ATOM 0 HG CYS A 20 2.816 -0.122 2.426 1.00 0.00 H new ATOM 280 N ILE A 21 6.275 1.908 -0.197 1.00 0.00 N ATOM 281 CA ILE A 21 6.562 3.297 -0.514 1.00 0.00 C ATOM 282 C ILE A 21 5.940 3.645 -1.869 1.00 0.00 C ATOM 283 O ILE A 21 5.897 2.808 -2.769 1.00 0.00 O ATOM 284 CB ILE A 21 8.066 3.564 -0.442 1.00 0.00 C ATOM 285 CG1 ILE A 21 8.704 2.796 0.718 1.00 0.00 C ATOM 286 CG2 ILE A 21 8.354 5.064 -0.363 1.00 0.00 C ATOM 287 CD1 ILE A 21 7.999 3.113 2.039 1.00 0.00 C ATOM 0 H ILE A 21 6.524 1.243 -0.929 1.00 0.00 H new ATOM 0 HA ILE A 21 6.109 3.958 0.225 1.00 0.00 H new ATOM 0 HB ILE A 21 8.522 3.197 -1.361 1.00 0.00 H new ATOM 0 HG12 ILE A 21 8.652 1.725 0.522 1.00 0.00 H new ATOM 0 HG13 ILE A 21 9.760 3.056 0.794 1.00 0.00 H new ATOM 0 HG21 ILE A 21 9.431 5.226 -0.313 1.00 0.00 H new ATOM 0 HG22 ILE A 21 7.954 5.558 -1.248 1.00 0.00 H new ATOM 0 HG23 ILE A 21 7.883 5.478 0.528 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.472 2.554 2.847 1.00 0.00 H new ATOM 0 HD12 ILE A 21 8.074 4.181 2.244 1.00 0.00 H new ATOM 0 HD13 ILE A 21 6.949 2.830 1.968 1.00 0.00 H new ATOM 299 N THR A 22 5.475 4.881 -1.970 1.00 0.00 N ATOM 300 CA THR A 22 4.858 5.350 -3.199 1.00 0.00 C ATOM 301 C THR A 22 5.928 5.789 -4.199 1.00 0.00 C ATOM 302 O THR A 22 6.893 6.456 -3.829 1.00 0.00 O ATOM 303 CB THR A 22 3.871 6.462 -2.838 1.00 0.00 C ATOM 304 OG1 THR A 22 4.694 7.500 -2.314 1.00 0.00 O ATOM 305 CG2 THR A 22 2.961 6.081 -1.668 1.00 0.00 C ATOM 0 H THR A 22 5.513 5.572 -1.221 1.00 0.00 H new ATOM 0 HA THR A 22 4.304 4.552 -3.693 1.00 0.00 H new ATOM 0 HB THR A 22 3.261 6.702 -3.709 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.129 8.219 -1.961 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.280 6.905 -1.453 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.385 5.193 -1.929 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.569 5.873 -0.787 1.00 0.00 H new ATOM 313 N LYS A 23 5.722 5.397 -5.448 1.00 0.00 N ATOM 314 CA LYS A 23 6.658 5.742 -6.505 1.00 0.00 C ATOM 315 C LYS A 23 6.312 7.127 -7.054 1.00 0.00 C ATOM 316 O LYS A 23 7.073 7.697 -7.835 1.00 0.00 O ATOM 317 CB LYS A 23 6.687 4.647 -7.573 1.00 0.00 C ATOM 318 CG LYS A 23 7.257 3.344 -7.007 1.00 0.00 C ATOM 319 CD LYS A 23 6.406 2.145 -7.429 1.00 0.00 C ATOM 320 CE LYS A 23 7.039 1.413 -8.614 1.00 0.00 C ATOM 321 NZ LYS A 23 6.691 -0.025 -8.582 1.00 0.00 N ATOM 0 H LYS A 23 4.921 4.844 -5.752 1.00 0.00 H new ATOM 0 HA LYS A 23 7.673 5.799 -6.112 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.679 4.474 -7.949 1.00 0.00 H new ATOM 0 HB3 LYS A 23 7.291 4.975 -8.419 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.281 3.209 -7.356 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.296 3.402 -5.919 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.297 1.459 -6.589 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.405 2.482 -7.698 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.694 1.856 -9.548 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.122 1.532 -8.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.551 -0.593 -8.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.267 -0.259 -7.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 6.010 -0.234 -9.340 1.00 0.00 H new ATOM 335 N CYS A 24 5.164 7.630 -6.624 1.00 0.00 N ATOM 336 CA CYS A 24 4.709 8.938 -7.063 1.00 0.00 C ATOM 337 C CYS A 24 3.895 9.568 -5.931 1.00 0.00 C ATOM 338 O CYS A 24 3.575 8.903 -4.947 1.00 0.00 O ATOM 339 CB CYS A 24 3.907 8.851 -8.363 1.00 0.00 C ATOM 340 SG CYS A 24 4.978 8.253 -9.721 1.00 0.00 S ATOM 0 H CYS A 24 4.535 7.155 -5.976 1.00 0.00 H new ATOM 0 HA CYS A 24 5.569 9.569 -7.286 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.060 8.177 -8.233 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.499 9.830 -8.615 1.00 0.00 H new ATOM 0 HG CYS A 24 6.182 8.057 -9.270 1.00 0.00 H new ATOM 346 N GLU A 25 3.582 10.843 -6.109 1.00 0.00 N ATOM 347 CA GLU A 25 2.811 11.570 -5.115 1.00 0.00 C ATOM 348 C GLU A 25 1.363 11.735 -5.582 1.00 0.00 C ATOM 349 O GLU A 25 1.113 11.996 -6.758 1.00 0.00 O ATOM 350 CB GLU A 25 3.448 12.928 -4.813 1.00 0.00 C ATOM 351 CG GLU A 25 3.411 13.837 -6.044 1.00 0.00 C ATOM 352 CD GLU A 25 4.819 14.292 -6.432 1.00 0.00 C ATOM 353 OE1 GLU A 25 5.686 13.401 -6.565 1.00 0.00 O ATOM 354 OE2 GLU A 25 4.996 15.519 -6.588 1.00 0.00 O ATOM 0 H GLU A 25 3.848 11.391 -6.927 1.00 0.00 H new ATOM 0 HA GLU A 25 2.810 10.992 -4.191 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.920 13.406 -3.988 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.480 12.786 -4.492 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.954 13.306 -6.879 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.787 14.707 -5.839 1.00 0.00 H new ATOM 361 N HIS A 26 0.449 11.576 -4.637 1.00 0.00 N ATOM 362 CA HIS A 26 -0.967 11.704 -4.938 1.00 0.00 C ATOM 363 C HIS A 26 -1.581 12.796 -4.060 1.00 0.00 C ATOM 364 O HIS A 26 -1.790 12.594 -2.865 1.00 0.00 O ATOM 365 CB HIS A 26 -1.678 10.357 -4.791 1.00 0.00 C ATOM 366 CG HIS A 26 -2.737 10.104 -5.837 1.00 0.00 C ATOM 367 ND1 HIS A 26 -2.619 10.541 -7.145 1.00 0.00 N ATOM 368 CD2 HIS A 26 -3.934 9.455 -5.755 1.00 0.00 C ATOM 369 CE1 HIS A 26 -3.702 10.168 -7.810 1.00 0.00 C ATOM 370 NE2 HIS A 26 -4.516 9.495 -6.947 1.00 0.00 N ATOM 0 H HIS A 26 0.661 11.360 -3.663 1.00 0.00 H new ATOM 0 HA HIS A 26 -1.095 12.006 -5.978 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.937 9.559 -4.839 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -2.137 10.306 -3.804 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -4.339 8.988 -4.870 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.905 10.363 -8.853 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.423 9.089 -7.179 1.00 0.00 H new ATOM 378 N THR A 27 -1.854 13.931 -4.687 1.00 0.00 N ATOM 379 CA THR A 27 -2.440 15.056 -3.978 1.00 0.00 C ATOM 380 C THR A 27 -3.964 15.032 -4.107 1.00 0.00 C ATOM 381 O THR A 27 -4.672 15.557 -3.248 1.00 0.00 O ATOM 382 CB THR A 27 -1.805 16.339 -4.519 1.00 0.00 C ATOM 383 OG1 THR A 27 -2.486 16.571 -5.750 1.00 0.00 O ATOM 384 CG2 THR A 27 -0.345 16.140 -4.933 1.00 0.00 C ATOM 0 H THR A 27 -1.680 14.096 -5.678 1.00 0.00 H new ATOM 0 HA THR A 27 -2.234 15.000 -2.909 1.00 0.00 H new ATOM 0 HB THR A 27 -1.865 17.121 -3.762 1.00 0.00 H new ATOM 0 HG1 THR A 27 -2.137 17.386 -6.168 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.058 17.080 -5.310 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.237 15.816 -4.070 1.00 0.00 H new ATOM 0 HG23 THR A 27 -0.288 15.382 -5.714 1.00 0.00 H new ATOM 392 N ARG A 28 -4.426 14.417 -5.186 1.00 0.00 N ATOM 393 CA ARG A 28 -5.853 14.317 -5.438 1.00 0.00 C ATOM 394 C ARG A 28 -6.220 12.892 -5.858 1.00 0.00 C ATOM 395 O ARG A 28 -6.190 12.564 -7.043 1.00 0.00 O ATOM 396 CB ARG A 28 -6.289 15.293 -6.533 1.00 0.00 C ATOM 397 CG ARG A 28 -6.240 16.737 -6.032 1.00 0.00 C ATOM 398 CD ARG A 28 -7.650 17.304 -5.854 1.00 0.00 C ATOM 399 NE ARG A 28 -7.604 18.783 -5.851 1.00 0.00 N ATOM 400 CZ ARG A 28 -7.297 19.528 -6.922 1.00 0.00 C ATOM 401 NH1 ARG A 28 -7.006 18.935 -8.089 1.00 0.00 N ATOM 402 NH2 ARG A 28 -7.280 20.864 -6.827 1.00 0.00 N ATOM 0 H ARG A 28 -3.836 13.983 -5.896 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.371 14.571 -4.513 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.640 15.184 -7.402 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.301 15.051 -6.858 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.705 16.778 -5.083 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -5.683 17.352 -6.739 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -8.296 16.954 -6.659 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.081 16.943 -4.920 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.820 19.266 -4.979 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.018 17.918 -8.161 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.772 19.501 -8.905 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -7.501 21.315 -5.939 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.046 21.430 -7.642 1.00 0.00 H new ATOM 416 N PRO A 29 -6.567 12.063 -4.837 1.00 0.00 N ATOM 417 CA PRO A 29 -6.939 10.682 -5.088 1.00 0.00 C ATOM 418 C PRO A 29 -8.345 10.592 -5.685 1.00 0.00 C ATOM 419 O PRO A 29 -9.033 11.603 -5.815 1.00 0.00 O ATOM 420 CB PRO A 29 -6.820 9.991 -3.740 1.00 0.00 C ATOM 421 CG PRO A 29 -6.839 11.100 -2.700 1.00 0.00 C ATOM 422 CD PRO A 29 -6.614 12.418 -3.422 1.00 0.00 C ATOM 0 HA PRO A 29 -6.296 10.201 -5.825 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -7.644 9.295 -3.584 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -5.898 9.413 -3.678 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -7.792 11.112 -2.172 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -6.062 10.936 -1.953 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.419 13.124 -3.218 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -5.686 12.891 -3.102 1.00 0.00 H new ATOM 430 N LYS A 30 -8.730 9.373 -6.030 1.00 0.00 N ATOM 431 CA LYS A 30 -10.042 9.138 -6.610 1.00 0.00 C ATOM 432 C LYS A 30 -11.117 9.429 -5.561 1.00 0.00 C ATOM 433 O LYS A 30 -10.802 9.716 -4.407 1.00 0.00 O ATOM 434 CB LYS A 30 -10.123 7.728 -7.198 1.00 0.00 C ATOM 435 CG LYS A 30 -10.289 7.778 -8.719 1.00 0.00 C ATOM 436 CD LYS A 30 -11.137 6.605 -9.216 1.00 0.00 C ATOM 437 CE LYS A 30 -11.901 6.981 -10.487 1.00 0.00 C ATOM 438 NZ LYS A 30 -11.264 6.369 -11.675 1.00 0.00 N ATOM 0 H LYS A 30 -8.157 8.537 -5.919 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.217 9.817 -7.445 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -9.220 7.172 -6.945 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.962 7.192 -6.754 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.759 8.719 -9.007 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.310 7.752 -9.197 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -10.496 5.746 -9.413 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -11.841 6.306 -8.439 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -12.935 6.647 -10.409 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.924 8.065 -10.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.795 6.634 -12.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.284 6.708 -11.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -11.265 5.334 -11.575 1.00 0.00 H new ATOM 452 N PRO A 31 -12.397 9.343 -6.011 1.00 0.00 N ATOM 453 CA PRO A 31 -13.521 9.595 -5.125 1.00 0.00 C ATOM 454 C PRO A 31 -13.741 8.418 -4.172 1.00 0.00 C ATOM 455 O PRO A 31 -14.454 7.472 -4.502 1.00 0.00 O ATOM 456 CB PRO A 31 -14.703 9.840 -6.049 1.00 0.00 C ATOM 457 CG PRO A 31 -14.306 9.262 -7.397 1.00 0.00 C ATOM 458 CD PRO A 31 -12.808 9.006 -7.371 1.00 0.00 C ATOM 0 HA PRO A 31 -13.359 10.453 -4.472 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -15.603 9.358 -5.667 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -14.921 10.905 -6.130 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -14.848 8.336 -7.590 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -14.561 9.954 -8.199 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -12.580 7.967 -7.607 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -12.288 9.621 -8.105 1.00 0.00 H new ATOM 466 N GLY A 32 -13.115 8.516 -3.008 1.00 0.00 N ATOM 467 CA GLY A 32 -13.234 7.472 -2.005 1.00 0.00 C ATOM 468 C GLY A 32 -11.888 6.784 -1.768 1.00 0.00 C ATOM 469 O GLY A 32 -11.842 5.645 -1.305 1.00 0.00 O ATOM 0 H GLY A 32 -12.524 9.302 -2.738 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -13.597 7.900 -1.071 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -13.971 6.736 -2.326 1.00 0.00 H new ATOM 473 N GLU A 33 -10.825 7.504 -2.096 1.00 0.00 N ATOM 474 CA GLU A 33 -9.482 6.977 -1.925 1.00 0.00 C ATOM 475 C GLU A 33 -8.683 7.862 -0.966 1.00 0.00 C ATOM 476 O GLU A 33 -9.194 8.865 -0.469 1.00 0.00 O ATOM 477 CB GLU A 33 -8.769 6.846 -3.272 1.00 0.00 C ATOM 478 CG GLU A 33 -9.189 5.562 -3.992 1.00 0.00 C ATOM 479 CD GLU A 33 -8.460 5.420 -5.329 1.00 0.00 C ATOM 480 OE1 GLU A 33 -7.301 5.883 -5.396 1.00 0.00 O ATOM 481 OE2 GLU A 33 -9.078 4.850 -6.255 1.00 0.00 O ATOM 0 H GLU A 33 -10.867 8.448 -2.479 1.00 0.00 H new ATOM 0 HA GLU A 33 -9.556 5.980 -1.492 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -9.001 7.709 -3.896 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -7.690 6.844 -3.118 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -8.972 4.700 -3.362 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -10.266 5.571 -4.160 1.00 0.00 H new ATOM 488 N LEU A 34 -7.442 7.459 -0.734 1.00 0.00 N ATOM 489 CA LEU A 34 -6.568 8.203 0.156 1.00 0.00 C ATOM 490 C LEU A 34 -5.509 8.935 -0.670 1.00 0.00 C ATOM 491 O LEU A 34 -5.198 8.528 -1.789 1.00 0.00 O ATOM 492 CB LEU A 34 -5.982 7.279 1.227 1.00 0.00 C ATOM 493 CG LEU A 34 -4.637 7.706 1.817 1.00 0.00 C ATOM 494 CD1 LEU A 34 -4.825 8.780 2.890 1.00 0.00 C ATOM 495 CD2 LEU A 34 -3.863 6.497 2.347 1.00 0.00 C ATOM 0 H LEU A 34 -7.021 6.627 -1.147 1.00 0.00 H new ATOM 0 HA LEU A 34 -7.132 8.963 0.697 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.703 7.195 2.040 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.868 6.284 0.798 1.00 0.00 H new ATOM 0 HG LEU A 34 -4.039 8.148 1.020 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -3.853 9.066 3.293 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.306 9.653 2.450 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -5.449 8.387 3.692 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.911 6.828 2.761 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.446 6.005 3.126 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.681 5.796 1.532 1.00 0.00 H new ATOM 507 N ALA A 35 -4.983 10.002 -0.088 1.00 0.00 N ATOM 508 CA ALA A 35 -3.965 10.795 -0.756 1.00 0.00 C ATOM 509 C ALA A 35 -2.628 10.612 -0.036 1.00 0.00 C ATOM 510 O ALA A 35 -2.596 10.267 1.144 1.00 0.00 O ATOM 511 CB ALA A 35 -4.407 12.259 -0.803 1.00 0.00 C ATOM 0 H ALA A 35 -5.243 10.337 0.840 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.833 10.462 -1.785 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.643 12.854 -1.304 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.346 12.338 -1.351 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.547 12.630 0.212 1.00 0.00 H new ATOM 517 N PHE A 36 -1.556 10.853 -0.776 1.00 0.00 N ATOM 518 CA PHE A 36 -0.219 10.719 -0.223 1.00 0.00 C ATOM 519 C PHE A 36 0.809 11.452 -1.088 1.00 0.00 C ATOM 520 O PHE A 36 0.481 11.938 -2.169 1.00 0.00 O ATOM 521 CB PHE A 36 0.114 9.226 -0.213 1.00 0.00 C ATOM 522 CG PHE A 36 -0.051 8.542 -1.572 1.00 0.00 C ATOM 523 CD1 PHE A 36 0.957 8.592 -2.484 1.00 0.00 C ATOM 524 CD2 PHE A 36 -1.204 7.885 -1.867 1.00 0.00 C ATOM 525 CE1 PHE A 36 0.804 7.957 -3.745 1.00 0.00 C ATOM 526 CE2 PHE A 36 -1.357 7.250 -3.128 1.00 0.00 C ATOM 527 CZ PHE A 36 -0.349 7.300 -4.041 1.00 0.00 C ATOM 0 H PHE A 36 -1.586 11.140 -1.754 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.186 11.150 0.778 1.00 0.00 H new ATOM 0 HB2 PHE A 36 1.142 9.096 0.125 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.526 8.726 0.514 1.00 0.00 H new ATOM 0 HD1 PHE A 36 1.873 9.114 -2.249 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -2.004 7.846 -1.142 1.00 0.00 H new ATOM 0 HE1 PHE A 36 1.604 7.996 -4.469 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.273 6.728 -3.362 1.00 0.00 H new ATOM 0 HZ PHE A 36 -0.465 6.818 -5.000 1.00 0.00 H new ATOM 537 N ARG A 37 2.031 11.508 -0.579 1.00 0.00 N ATOM 538 CA ARG A 37 3.108 12.174 -1.292 1.00 0.00 C ATOM 539 C ARG A 37 4.112 11.146 -1.817 1.00 0.00 C ATOM 540 O ARG A 37 3.902 9.941 -1.679 1.00 0.00 O ATOM 541 CB ARG A 37 3.835 13.170 -0.386 1.00 0.00 C ATOM 542 CG ARG A 37 3.073 14.494 -0.304 1.00 0.00 C ATOM 543 CD ARG A 37 3.258 15.313 -1.583 1.00 0.00 C ATOM 544 NE ARG A 37 4.345 16.300 -1.398 1.00 0.00 N ATOM 545 CZ ARG A 37 4.558 17.345 -2.211 1.00 0.00 C ATOM 546 NH1 ARG A 37 3.760 17.544 -3.268 1.00 0.00 N ATOM 547 NH2 ARG A 37 5.569 18.189 -1.965 1.00 0.00 N ATOM 0 H ARG A 37 2.299 11.103 0.318 1.00 0.00 H new ATOM 0 HA ARG A 37 2.667 12.716 -2.128 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.944 12.746 0.612 1.00 0.00 H new ATOM 0 HB3 ARG A 37 4.840 13.348 -0.768 1.00 0.00 H new ATOM 0 HG2 ARG A 37 2.013 14.298 -0.143 1.00 0.00 H new ATOM 0 HG3 ARG A 37 3.425 15.068 0.554 1.00 0.00 H new ATOM 0 HD2 ARG A 37 3.494 14.652 -2.417 1.00 0.00 H new ATOM 0 HD3 ARG A 37 2.329 15.825 -1.834 1.00 0.00 H new ATOM 0 HE ARG A 37 4.971 16.178 -0.602 1.00 0.00 H new ATOM 0 HH11 ARG A 37 2.991 16.901 -3.454 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.922 18.339 -3.887 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.176 18.037 -1.160 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.732 18.984 -2.583 1.00 0.00 H new ATOM 561 N LYS A 38 5.182 11.658 -2.407 1.00 0.00 N ATOM 562 CA LYS A 38 6.219 10.800 -2.954 1.00 0.00 C ATOM 563 C LYS A 38 7.140 10.338 -1.823 1.00 0.00 C ATOM 564 O LYS A 38 7.686 11.159 -1.087 1.00 0.00 O ATOM 565 CB LYS A 38 6.953 11.506 -4.095 1.00 0.00 C ATOM 566 CG LYS A 38 7.933 10.556 -4.787 1.00 0.00 C ATOM 567 CD LYS A 38 8.887 11.325 -5.703 1.00 0.00 C ATOM 568 CE LYS A 38 8.721 10.888 -7.160 1.00 0.00 C ATOM 569 NZ LYS A 38 8.737 12.063 -8.059 1.00 0.00 N ATOM 0 H LYS A 38 5.353 12.657 -2.518 1.00 0.00 H new ATOM 0 HA LYS A 38 5.780 9.905 -3.395 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.231 11.881 -4.820 1.00 0.00 H new ATOM 0 HB3 LYS A 38 7.492 12.370 -3.706 1.00 0.00 H new ATOM 0 HG2 LYS A 38 8.505 10.008 -4.038 1.00 0.00 H new ATOM 0 HG3 LYS A 38 7.381 9.818 -5.369 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.696 12.395 -5.617 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.916 11.158 -5.385 1.00 0.00 H new ATOM 0 HE2 LYS A 38 9.523 10.202 -7.434 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.783 10.345 -7.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 8.623 11.748 -9.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 7.957 12.703 -7.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 9.642 12.565 -7.958 1.00 0.00 H new ATOM 583 N GLY A 39 7.285 9.025 -1.719 1.00 0.00 N ATOM 584 CA GLY A 39 8.130 8.444 -0.691 1.00 0.00 C ATOM 585 C GLY A 39 7.420 8.437 0.664 1.00 0.00 C ATOM 586 O GLY A 39 7.989 8.858 1.670 1.00 0.00 O ATOM 0 H GLY A 39 6.831 8.347 -2.331 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.399 7.425 -0.970 1.00 0.00 H new ATOM 0 HA3 GLY A 39 9.059 9.010 -0.616 1.00 0.00 H new ATOM 590 N ASP A 40 6.186 7.954 0.647 1.00 0.00 N ATOM 591 CA ASP A 40 5.392 7.886 1.862 1.00 0.00 C ATOM 592 C ASP A 40 5.416 6.456 2.403 1.00 0.00 C ATOM 593 O ASP A 40 5.403 5.497 1.633 1.00 0.00 O ATOM 594 CB ASP A 40 3.935 8.265 1.589 1.00 0.00 C ATOM 595 CG ASP A 40 3.627 9.761 1.679 1.00 0.00 C ATOM 596 OD1 ASP A 40 3.970 10.470 0.708 1.00 0.00 O ATOM 597 OD2 ASP A 40 3.056 10.161 2.716 1.00 0.00 O ATOM 0 H ASP A 40 5.717 7.606 -0.189 1.00 0.00 H new ATOM 0 HA ASP A 40 5.817 8.585 2.583 1.00 0.00 H new ATOM 0 HB2 ASP A 40 3.664 7.913 0.593 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.299 7.735 2.298 1.00 0.00 H new ATOM 602 N VAL A 41 5.450 6.357 3.724 1.00 0.00 N ATOM 603 CA VAL A 41 5.475 5.059 4.377 1.00 0.00 C ATOM 604 C VAL A 41 4.064 4.702 4.848 1.00 0.00 C ATOM 605 O VAL A 41 3.395 5.513 5.487 1.00 0.00 O ATOM 606 CB VAL A 41 6.501 5.065 5.513 1.00 0.00 C ATOM 607 CG1 VAL A 41 6.382 3.800 6.365 1.00 0.00 C ATOM 608 CG2 VAL A 41 7.921 5.227 4.968 1.00 0.00 C ATOM 0 H VAL A 41 5.461 7.155 4.360 1.00 0.00 H new ATOM 0 HA VAL A 41 5.789 4.285 3.677 1.00 0.00 H new ATOM 0 HB VAL A 41 6.288 5.921 6.153 1.00 0.00 H new ATOM 0 HG11 VAL A 41 7.122 3.829 7.165 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.383 3.745 6.797 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.556 2.923 5.741 1.00 0.00 H new ATOM 0 HG21 VAL A 41 8.630 5.228 5.796 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.149 4.400 4.296 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.997 6.168 4.424 1.00 0.00 H new ATOM 618 N VAL A 42 3.653 3.488 4.514 1.00 0.00 N ATOM 619 CA VAL A 42 2.333 3.013 4.895 1.00 0.00 C ATOM 620 C VAL A 42 2.421 1.538 5.290 1.00 0.00 C ATOM 621 O VAL A 42 3.414 0.872 5.001 1.00 0.00 O ATOM 622 CB VAL A 42 1.338 3.271 3.762 1.00 0.00 C ATOM 623 CG1 VAL A 42 0.971 4.754 3.682 1.00 0.00 C ATOM 624 CG2 VAL A 42 1.886 2.768 2.425 1.00 0.00 C ATOM 0 H VAL A 42 4.210 2.818 3.984 1.00 0.00 H new ATOM 0 HA VAL A 42 1.965 3.560 5.763 1.00 0.00 H new ATOM 0 HB VAL A 42 0.428 2.712 3.982 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.263 4.910 2.868 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.519 5.068 4.623 1.00 0.00 H new ATOM 0 HG13 VAL A 42 1.870 5.342 3.498 1.00 0.00 H new ATOM 0 HG21 VAL A 42 1.159 2.964 1.637 1.00 0.00 H new ATOM 0 HG22 VAL A 42 2.818 3.285 2.196 1.00 0.00 H new ATOM 0 HG23 VAL A 42 2.072 1.696 2.488 1.00 0.00 H new ATOM 634 N THR A 43 1.368 1.070 5.945 1.00 0.00 N ATOM 635 CA THR A 43 1.314 -0.314 6.383 1.00 0.00 C ATOM 636 C THR A 43 0.140 -1.038 5.719 1.00 0.00 C ATOM 637 O THR A 43 -0.962 -0.498 5.640 1.00 0.00 O ATOM 638 CB THR A 43 1.247 -0.325 7.911 1.00 0.00 C ATOM 639 OG1 THR A 43 2.544 0.104 8.318 1.00 0.00 O ATOM 640 CG2 THR A 43 1.126 -1.739 8.482 1.00 0.00 C ATOM 0 H THR A 43 0.546 1.625 6.183 1.00 0.00 H new ATOM 0 HA THR A 43 2.207 -0.860 6.078 1.00 0.00 H new ATOM 0 HB THR A 43 0.398 0.273 8.241 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.589 0.128 9.297 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.082 -1.690 9.570 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.218 -2.208 8.103 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.992 -2.329 8.180 1.00 0.00 H new ATOM 648 N ILE A 44 0.418 -2.249 5.258 1.00 0.00 N ATOM 649 CA ILE A 44 -0.601 -3.051 4.603 1.00 0.00 C ATOM 650 C ILE A 44 -1.669 -3.445 5.626 1.00 0.00 C ATOM 651 O ILE A 44 -1.461 -4.354 6.427 1.00 0.00 O ATOM 652 CB ILE A 44 0.035 -4.245 3.888 1.00 0.00 C ATOM 653 CG1 ILE A 44 1.111 -3.784 2.903 1.00 0.00 C ATOM 654 CG2 ILE A 44 -1.030 -5.109 3.210 1.00 0.00 C ATOM 655 CD1 ILE A 44 0.507 -3.490 1.529 1.00 0.00 C ATOM 0 H ILE A 44 1.334 -2.694 5.325 1.00 0.00 H new ATOM 0 HA ILE A 44 -1.101 -2.472 3.826 1.00 0.00 H new ATOM 0 HB ILE A 44 0.527 -4.868 4.635 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.602 -2.890 3.287 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.878 -4.553 2.810 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.551 -5.950 2.709 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.727 -5.482 3.960 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.571 -4.511 2.477 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.293 -3.164 0.848 1.00 0.00 H new ATOM 0 HD12 ILE A 44 0.038 -4.393 1.137 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -0.242 -2.703 1.621 1.00 0.00 H new ATOM 667 N LEU A 45 -2.790 -2.741 5.564 1.00 0.00 N ATOM 668 CA LEU A 45 -3.891 -3.005 6.474 1.00 0.00 C ATOM 669 C LEU A 45 -4.468 -4.391 6.182 1.00 0.00 C ATOM 670 O LEU A 45 -4.442 -5.272 7.040 1.00 0.00 O ATOM 671 CB LEU A 45 -4.926 -1.881 6.404 1.00 0.00 C ATOM 672 CG LEU A 45 -4.442 -0.494 6.833 1.00 0.00 C ATOM 673 CD1 LEU A 45 -5.253 0.607 6.148 1.00 0.00 C ATOM 674 CD2 LEU A 45 -4.459 -0.356 8.357 1.00 0.00 C ATOM 0 H LEU A 45 -2.959 -1.988 4.897 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.537 -3.017 7.505 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.292 -1.815 5.380 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -5.775 -2.157 7.029 1.00 0.00 H new ATOM 0 HG LEU A 45 -3.407 -0.378 6.510 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -4.888 1.582 6.471 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.145 0.519 5.067 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -6.304 0.506 6.417 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.111 0.638 8.636 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -5.475 -0.501 8.724 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.803 -1.107 8.798 1.00 0.00 H new ATOM 686 N GLU A 46 -4.975 -4.542 4.967 1.00 0.00 N ATOM 687 CA GLU A 46 -5.557 -5.806 4.550 1.00 0.00 C ATOM 688 C GLU A 46 -5.176 -6.114 3.101 1.00 0.00 C ATOM 689 O GLU A 46 -4.826 -5.211 2.342 1.00 0.00 O ATOM 690 CB GLU A 46 -7.077 -5.794 4.727 1.00 0.00 C ATOM 691 CG GLU A 46 -7.457 -5.692 6.205 1.00 0.00 C ATOM 692 CD GLU A 46 -8.806 -4.992 6.378 1.00 0.00 C ATOM 693 OE1 GLU A 46 -9.757 -5.415 5.686 1.00 0.00 O ATOM 694 OE2 GLU A 46 -8.856 -4.049 7.197 1.00 0.00 O ATOM 0 H GLU A 46 -4.995 -3.809 4.258 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.156 -6.596 5.186 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.504 -4.954 4.180 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.503 -6.702 4.300 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.502 -6.690 6.642 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.686 -5.142 6.745 1.00 0.00 H new ATOM 784 N TRP A 53 -5.119 -2.743 -6.219 1.00 0.00 N ATOM 785 CA TRP A 53 -5.302 -1.797 -5.131 1.00 0.00 C ATOM 786 C TRP A 53 -4.903 -2.491 -3.828 1.00 0.00 C ATOM 787 O TRP A 53 -4.930 -3.718 -3.741 1.00 0.00 O ATOM 788 CB TRP A 53 -6.734 -1.259 -5.108 1.00 0.00 C ATOM 789 CG TRP A 53 -7.094 -0.393 -6.317 1.00 0.00 C ATOM 790 CD1 TRP A 53 -7.622 -0.785 -7.485 1.00 0.00 C ATOM 791 CD2 TRP A 53 -6.929 1.036 -6.430 1.00 0.00 C ATOM 792 NE1 TRP A 53 -7.808 0.283 -8.339 1.00 0.00 N ATOM 793 CE2 TRP A 53 -7.374 1.426 -7.677 1.00 0.00 C ATOM 794 CE3 TRP A 53 -6.421 1.969 -5.509 1.00 0.00 C ATOM 795 CZ2 TRP A 53 -7.355 2.755 -8.117 1.00 0.00 C ATOM 796 CZ3 TRP A 53 -6.409 3.293 -5.964 1.00 0.00 C ATOM 797 CH2 TRP A 53 -6.853 3.702 -7.216 1.00 0.00 C ATOM 0 HA TRP A 53 -4.665 -0.923 -5.268 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -7.426 -2.100 -5.057 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -6.877 -0.674 -4.200 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -7.871 -1.808 -7.727 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -8.193 0.241 -9.283 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -6.068 1.687 -4.528 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -7.708 3.035 -9.098 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -6.028 4.050 -5.295 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -6.811 4.745 -7.493 1.00 0.00 H new ATOM 808 N TYR A 54 -4.543 -1.677 -2.847 1.00 0.00 N ATOM 809 CA TYR A 54 -4.139 -2.198 -1.552 1.00 0.00 C ATOM 810 C TYR A 54 -4.492 -1.217 -0.432 1.00 0.00 C ATOM 811 O TYR A 54 -4.132 -0.042 -0.495 1.00 0.00 O ATOM 812 CB TYR A 54 -2.618 -2.354 -1.616 1.00 0.00 C ATOM 813 CG TYR A 54 -2.155 -3.710 -2.154 1.00 0.00 C ATOM 814 CD1 TYR A 54 -2.202 -4.826 -1.344 1.00 0.00 C ATOM 815 CD2 TYR A 54 -1.689 -3.816 -3.449 1.00 0.00 C ATOM 816 CE1 TYR A 54 -1.766 -6.102 -1.850 1.00 0.00 C ATOM 817 CE2 TYR A 54 -1.252 -5.091 -3.955 1.00 0.00 C ATOM 818 CZ TYR A 54 -1.312 -6.171 -3.130 1.00 0.00 C ATOM 819 OH TYR A 54 -0.900 -7.376 -3.608 1.00 0.00 O ATOM 0 H TYR A 54 -4.523 -0.660 -2.923 1.00 0.00 H new ATOM 0 HA TYR A 54 -4.648 -3.139 -1.341 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -2.208 -1.565 -2.246 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.206 -2.211 -0.617 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.566 -4.743 -0.331 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.652 -2.942 -4.083 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.799 -6.984 -1.227 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -0.885 -5.188 -4.966 1.00 0.00 H new ATOM 0 HH TYR A 54 -0.603 -7.275 -4.536 1.00 0.00 H new ATOM 829 N ARG A 55 -5.191 -1.735 0.567 1.00 0.00 N ATOM 830 CA ARG A 55 -5.597 -0.920 1.699 1.00 0.00 C ATOM 831 C ARG A 55 -4.436 -0.765 2.684 1.00 0.00 C ATOM 832 O ARG A 55 -4.048 -1.725 3.348 1.00 0.00 O ATOM 833 CB ARG A 55 -6.793 -1.540 2.424 1.00 0.00 C ATOM 834 CG ARG A 55 -7.367 -0.572 3.461 1.00 0.00 C ATOM 835 CD ARG A 55 -8.752 -1.026 3.927 1.00 0.00 C ATOM 836 NE ARG A 55 -9.711 0.096 3.831 1.00 0.00 N ATOM 837 CZ ARG A 55 -10.358 0.438 2.708 1.00 0.00 C ATOM 838 NH1 ARG A 55 -10.152 -0.254 1.580 1.00 0.00 N ATOM 839 NH2 ARG A 55 -11.211 1.471 2.714 1.00 0.00 N ATOM 0 H ARG A 55 -5.487 -2.710 0.616 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.887 0.059 1.316 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -7.565 -1.803 1.701 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.487 -2.464 2.914 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -6.694 -0.509 4.316 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -7.433 0.428 3.033 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.095 -1.861 3.316 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -8.700 -1.384 4.955 1.00 0.00 H new ATOM 0 HE ARG A 55 -9.891 0.644 4.672 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -9.503 -1.041 1.576 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -10.644 0.006 0.725 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -11.368 1.998 3.573 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.703 1.731 1.859 1.00 0.00 H new ATOM 853 N VAL A 56 -3.914 0.452 2.748 1.00 0.00 N ATOM 854 CA VAL A 56 -2.806 0.744 3.640 1.00 0.00 C ATOM 855 C VAL A 56 -3.200 1.889 4.576 1.00 0.00 C ATOM 856 O VAL A 56 -4.265 2.484 4.421 1.00 0.00 O ATOM 857 CB VAL A 56 -1.545 1.044 2.828 1.00 0.00 C ATOM 858 CG1 VAL A 56 -1.278 -0.061 1.803 1.00 0.00 C ATOM 859 CG2 VAL A 56 -1.642 2.411 2.148 1.00 0.00 C ATOM 0 H VAL A 56 -4.238 1.246 2.196 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.578 -0.122 4.262 1.00 0.00 H new ATOM 0 HB VAL A 56 -0.701 1.073 3.518 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -0.376 0.176 1.239 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.143 -1.011 2.319 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.124 -0.136 1.120 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -0.732 2.599 1.578 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.501 2.423 1.477 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -1.762 3.186 2.905 1.00 0.00 H new ATOM 869 N LYS A 57 -2.319 2.162 5.528 1.00 0.00 N ATOM 870 CA LYS A 57 -2.561 3.225 6.489 1.00 0.00 C ATOM 871 C LYS A 57 -1.460 4.279 6.365 1.00 0.00 C ATOM 872 O LYS A 57 -0.275 3.954 6.423 1.00 0.00 O ATOM 873 CB LYS A 57 -2.706 2.649 7.899 1.00 0.00 C ATOM 874 CG LYS A 57 -3.096 3.739 8.899 1.00 0.00 C ATOM 875 CD LYS A 57 -2.373 3.544 10.233 1.00 0.00 C ATOM 876 CE LYS A 57 -2.867 4.547 11.277 1.00 0.00 C ATOM 877 NZ LYS A 57 -2.189 4.323 12.573 1.00 0.00 N ATOM 0 H LYS A 57 -1.437 1.666 5.654 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.506 3.725 6.275 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -3.462 1.863 7.899 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.767 2.188 8.206 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.851 4.719 8.488 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -4.174 3.721 9.060 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.536 2.528 10.594 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.299 3.663 10.089 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.677 5.563 10.932 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -3.945 4.449 11.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -2.536 5.012 13.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -2.391 3.360 12.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -1.163 4.439 12.453 1.00 0.00 H new ATOM 891 N HIS A 58 -1.890 5.521 6.197 1.00 0.00 N ATOM 892 CA HIS A 58 -0.955 6.626 6.065 1.00 0.00 C ATOM 893 C HIS A 58 -0.404 7.000 7.443 1.00 0.00 C ATOM 894 O HIS A 58 -1.167 7.316 8.355 1.00 0.00 O ATOM 895 CB HIS A 58 -1.609 7.808 5.347 1.00 0.00 C ATOM 896 CG HIS A 58 -0.636 8.678 4.586 1.00 0.00 C ATOM 897 ND1 HIS A 58 0.202 9.586 5.209 1.00 0.00 N ATOM 898 CD2 HIS A 58 -0.378 8.769 3.250 1.00 0.00 C ATOM 899 CE1 HIS A 58 0.928 10.191 4.280 1.00 0.00 C ATOM 900 NE2 HIS A 58 0.566 9.684 3.067 1.00 0.00 N ATOM 0 H HIS A 58 -2.874 5.787 6.149 1.00 0.00 H new ATOM 0 HA HIS A 58 -0.111 6.321 5.446 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -2.360 7.429 4.654 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -2.132 8.421 6.081 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -0.860 8.194 2.473 1.00 0.00 H new ATOM 0 HE1 HIS A 58 1.675 10.952 4.453 1.00 0.00 H new ATOM 0 HE2 HIS A 58 0.957 9.962 2.167 1.00 0.00 H new ATOM 908 N HIS A 59 0.915 6.952 7.550 1.00 0.00 N ATOM 909 CA HIS A 59 1.577 7.282 8.801 1.00 0.00 C ATOM 910 C HIS A 59 1.245 8.723 9.192 1.00 0.00 C ATOM 911 O HIS A 59 0.465 8.956 10.115 1.00 0.00 O ATOM 912 CB HIS A 59 3.082 7.026 8.703 1.00 0.00 C ATOM 913 CG HIS A 59 3.726 6.639 10.013 1.00 0.00 C ATOM 914 ND1 HIS A 59 3.090 5.850 10.956 1.00 0.00 N ATOM 915 CD2 HIS A 59 4.953 6.940 10.527 1.00 0.00 C ATOM 916 CE1 HIS A 59 3.907 5.689 11.987 1.00 0.00 C ATOM 917 NE2 HIS A 59 5.061 6.366 11.719 1.00 0.00 N ATOM 0 H HIS A 59 1.544 6.690 6.791 1.00 0.00 H new ATOM 0 HA HIS A 59 1.208 6.632 9.595 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.259 6.234 7.975 1.00 0.00 H new ATOM 0 HB3 HIS A 59 3.569 7.924 8.322 1.00 0.00 H new ATOM 0 HD2 HIS A 59 5.709 7.543 10.046 1.00 0.00 H new ATOM 0 HE1 HIS A 59 3.696 5.122 12.882 1.00 0.00 H new ATOM 0 HE2 HIS A 59 5.873 6.422 12.334 1.00 0.00 H new ATOM 925 N THR A 60 1.853 9.654 8.471 1.00 0.00 N ATOM 926 CA THR A 60 1.632 11.066 8.732 1.00 0.00 C ATOM 927 C THR A 60 0.135 11.357 8.856 1.00 0.00 C ATOM 928 O THR A 60 -0.336 11.760 9.919 1.00 0.00 O ATOM 929 CB THR A 60 2.316 11.865 7.621 1.00 0.00 C ATOM 930 OG1 THR A 60 3.707 11.709 7.887 1.00 0.00 O ATOM 931 CG2 THR A 60 2.078 13.371 7.750 1.00 0.00 C ATOM 0 H THR A 60 2.499 9.458 7.706 1.00 0.00 H new ATOM 0 HA THR A 60 2.070 11.366 9.684 1.00 0.00 H new ATOM 0 HB THR A 60 1.953 11.522 6.652 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.226 12.195 7.212 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.585 13.890 6.937 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.009 13.576 7.700 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.471 13.721 8.705 1.00 0.00 H new ATOM 939 N SER A 61 -0.571 11.141 7.756 1.00 0.00 N ATOM 940 CA SER A 61 -2.005 11.375 7.729 1.00 0.00 C ATOM 941 C SER A 61 -2.679 10.628 8.881 1.00 0.00 C ATOM 942 O SER A 61 -3.235 11.247 9.786 1.00 0.00 O ATOM 943 CB SER A 61 -2.608 10.944 6.391 1.00 0.00 C ATOM 944 OG SER A 61 -3.061 12.057 5.625 1.00 0.00 O ATOM 0 H SER A 61 -0.177 10.806 6.877 1.00 0.00 H new ATOM 0 HA SER A 61 -2.179 12.444 7.847 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.863 10.390 5.820 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.441 10.265 6.571 1.00 0.00 H new ATOM 0 HG SER A 61 -3.467 11.737 4.792 1.00 0.00 H new ATOM 950 N GLY A 62 -2.608 9.307 8.809 1.00 0.00 N ATOM 951 CA GLY A 62 -3.205 8.468 9.834 1.00 0.00 C ATOM 952 C GLY A 62 -4.591 7.983 9.407 1.00 0.00 C ATOM 953 O GLY A 62 -5.416 7.630 10.249 1.00 0.00 O ATOM 0 H GLY A 62 -2.146 8.797 8.056 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -2.560 7.611 10.029 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -3.283 9.027 10.767 1.00 0.00 H new ATOM 957 N GLN A 63 -4.806 7.982 8.100 1.00 0.00 N ATOM 958 CA GLN A 63 -6.079 7.545 7.551 1.00 0.00 C ATOM 959 C GLN A 63 -5.925 6.183 6.872 1.00 0.00 C ATOM 960 O GLN A 63 -4.816 5.663 6.759 1.00 0.00 O ATOM 961 CB GLN A 63 -6.640 8.583 6.577 1.00 0.00 C ATOM 962 CG GLN A 63 -6.589 9.987 7.182 1.00 0.00 C ATOM 963 CD GLN A 63 -6.555 11.056 6.087 1.00 0.00 C ATOM 964 OE1 GLN A 63 -7.421 11.132 5.232 1.00 0.00 O ATOM 965 NE2 GLN A 63 -5.508 11.873 6.161 1.00 0.00 N ATOM 0 H GLN A 63 -4.120 8.277 7.405 1.00 0.00 H new ATOM 0 HA GLN A 63 -6.790 7.442 8.371 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -6.069 8.562 5.649 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -7.669 8.330 6.323 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -7.458 10.143 7.821 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -5.707 10.082 7.815 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -4.819 11.753 6.904 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -5.394 12.619 5.475 1.00 0.00 H new ATOM 974 N GLU A 64 -7.055 5.643 6.438 1.00 0.00 N ATOM 975 CA GLU A 64 -7.060 4.351 5.773 1.00 0.00 C ATOM 976 C GLU A 64 -7.789 4.447 4.431 1.00 0.00 C ATOM 977 O GLU A 64 -9.004 4.637 4.394 1.00 0.00 O ATOM 978 CB GLU A 64 -7.689 3.279 6.664 1.00 0.00 C ATOM 979 CG GLU A 64 -6.924 3.142 7.982 1.00 0.00 C ATOM 980 CD GLU A 64 -7.817 2.554 9.076 1.00 0.00 C ATOM 981 OE1 GLU A 64 -8.512 1.561 8.769 1.00 0.00 O ATOM 982 OE2 GLU A 64 -7.785 3.111 10.195 1.00 0.00 O ATOM 0 H GLU A 64 -7.973 6.077 6.534 1.00 0.00 H new ATOM 0 HA GLU A 64 -6.028 4.058 5.582 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -8.729 3.535 6.868 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -7.693 2.323 6.141 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -6.053 2.503 7.836 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -6.554 4.118 8.295 1.00 0.00 H new ATOM 989 N GLY A 65 -7.017 4.312 3.363 1.00 0.00 N ATOM 990 CA GLY A 65 -7.574 4.381 2.023 1.00 0.00 C ATOM 991 C GLY A 65 -6.892 3.376 1.093 1.00 0.00 C ATOM 992 O GLY A 65 -5.895 2.759 1.464 1.00 0.00 O ATOM 0 H GLY A 65 -6.010 4.155 3.398 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -8.645 4.179 2.060 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -7.453 5.389 1.626 1.00 0.00 H new ATOM 996 N LEU A 66 -7.457 3.242 -0.098 1.00 0.00 N ATOM 997 CA LEU A 66 -6.916 2.322 -1.084 1.00 0.00 C ATOM 998 C LEU A 66 -5.682 2.949 -1.737 1.00 0.00 C ATOM 999 O LEU A 66 -5.545 4.171 -1.768 1.00 0.00 O ATOM 1000 CB LEU A 66 -7.998 1.911 -2.084 1.00 0.00 C ATOM 1001 CG LEU A 66 -9.106 1.008 -1.539 1.00 0.00 C ATOM 1002 CD1 LEU A 66 -10.255 0.883 -2.542 1.00 0.00 C ATOM 1003 CD2 LEU A 66 -8.550 -0.358 -1.132 1.00 0.00 C ATOM 0 H LEU A 66 -8.284 3.755 -0.402 1.00 0.00 H new ATOM 0 HA LEU A 66 -6.590 1.399 -0.605 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.457 2.815 -2.484 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.518 1.400 -2.919 1.00 0.00 H new ATOM 0 HG LEU A 66 -9.512 1.471 -0.640 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.029 0.236 -2.130 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.674 1.870 -2.740 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -9.881 0.455 -3.472 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.358 -0.980 -0.748 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.101 -0.841 -2.000 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.794 -0.227 -0.358 1.00 0.00 H new ATOM 1015 N LEU A 67 -4.815 2.084 -2.241 1.00 0.00 N ATOM 1016 CA LEU A 67 -3.597 2.538 -2.891 1.00 0.00 C ATOM 1017 C LEU A 67 -3.357 1.706 -4.153 1.00 0.00 C ATOM 1018 O LEU A 67 -3.450 0.480 -4.120 1.00 0.00 O ATOM 1019 CB LEU A 67 -2.425 2.516 -1.908 1.00 0.00 C ATOM 1020 CG LEU A 67 -1.316 3.539 -2.163 1.00 0.00 C ATOM 1021 CD1 LEU A 67 -0.355 3.614 -0.975 1.00 0.00 C ATOM 1022 CD2 LEU A 67 -0.585 3.239 -3.474 1.00 0.00 C ATOM 0 H LEU A 67 -4.931 1.071 -2.213 1.00 0.00 H new ATOM 0 HA LEU A 67 -3.698 3.576 -3.207 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -2.816 2.677 -0.903 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.983 1.520 -1.922 1.00 0.00 H new ATOM 0 HG LEU A 67 -1.775 4.522 -2.268 1.00 0.00 H new ATOM 0 HD11 LEU A 67 0.423 4.348 -1.182 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -0.904 3.910 -0.081 1.00 0.00 H new ATOM 0 HD13 LEU A 67 0.101 2.637 -0.814 1.00 0.00 H new ATOM 0 HD21 LEU A 67 0.198 3.980 -3.632 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.139 2.246 -3.423 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.293 3.277 -4.302 1.00 0.00 H new ATOM 1034 N ALA A 68 -3.053 2.407 -5.236 1.00 0.00 N ATOM 1035 CA ALA A 68 -2.799 1.748 -6.506 1.00 0.00 C ATOM 1036 C ALA A 68 -1.697 0.703 -6.322 1.00 0.00 C ATOM 1037 O ALA A 68 -0.566 1.043 -5.978 1.00 0.00 O ATOM 1038 CB ALA A 68 -2.439 2.796 -7.561 1.00 0.00 C ATOM 0 H ALA A 68 -2.977 3.424 -5.260 1.00 0.00 H new ATOM 0 HA ALA A 68 -3.691 1.228 -6.854 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -2.248 2.302 -8.514 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -3.266 3.497 -7.675 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -1.546 3.336 -7.247 1.00 0.00 H new ATOM 1044 N ALA A 69 -2.065 -0.547 -6.560 1.00 0.00 N ATOM 1045 CA ALA A 69 -1.122 -1.644 -6.425 1.00 0.00 C ATOM 1046 C ALA A 69 0.058 -1.415 -7.372 1.00 0.00 C ATOM 1047 O ALA A 69 1.160 -1.903 -7.126 1.00 0.00 O ATOM 1048 CB ALA A 69 -1.837 -2.969 -6.695 1.00 0.00 C ATOM 0 H ALA A 69 -3.004 -0.825 -6.846 1.00 0.00 H new ATOM 0 HA ALA A 69 -0.727 -1.688 -5.410 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -1.129 -3.792 -6.594 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -2.648 -3.098 -5.978 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -2.244 -2.963 -7.706 1.00 0.00 H new ATOM 1054 N GLY A 70 -0.213 -0.672 -8.435 1.00 0.00 N ATOM 1055 CA GLY A 70 0.813 -0.372 -9.420 1.00 0.00 C ATOM 1056 C GLY A 70 1.482 0.972 -9.123 1.00 0.00 C ATOM 1057 O GLY A 70 1.811 1.721 -10.042 1.00 0.00 O ATOM 0 H GLY A 70 -1.128 -0.269 -8.636 1.00 0.00 H new ATOM 0 HA2 GLY A 70 1.563 -1.163 -9.422 1.00 0.00 H new ATOM 0 HA3 GLY A 70 0.371 -0.350 -10.416 1.00 0.00 H new ATOM 1061 N ALA A 71 1.664 1.235 -7.838 1.00 0.00 N ATOM 1062 CA ALA A 71 2.287 2.475 -7.409 1.00 0.00 C ATOM 1063 C ALA A 71 2.893 2.282 -6.017 1.00 0.00 C ATOM 1064 O ALA A 71 2.994 3.232 -5.243 1.00 0.00 O ATOM 1065 CB ALA A 71 1.256 3.605 -7.444 1.00 0.00 C ATOM 0 H ALA A 71 1.391 0.610 -7.079 1.00 0.00 H new ATOM 0 HA ALA A 71 3.096 2.751 -8.086 1.00 0.00 H new ATOM 0 HB1 ALA A 71 1.724 4.535 -7.122 1.00 0.00 H new ATOM 0 HB2 ALA A 71 0.878 3.722 -8.460 1.00 0.00 H new ATOM 0 HB3 ALA A 71 0.430 3.364 -6.775 1.00 0.00 H new ATOM 1071 N LEU A 72 3.280 1.045 -5.742 1.00 0.00 N ATOM 1072 CA LEU A 72 3.873 0.715 -4.457 1.00 0.00 C ATOM 1073 C LEU A 72 5.243 0.072 -4.683 1.00 0.00 C ATOM 1074 O LEU A 72 5.487 -0.526 -5.730 1.00 0.00 O ATOM 1075 CB LEU A 72 2.917 -0.148 -3.632 1.00 0.00 C ATOM 1076 CG LEU A 72 1.684 0.565 -3.072 1.00 0.00 C ATOM 1077 CD1 LEU A 72 0.621 -0.444 -2.630 1.00 0.00 C ATOM 1078 CD2 LEU A 72 2.070 1.522 -1.943 1.00 0.00 C ATOM 0 H LEU A 72 3.195 0.259 -6.387 1.00 0.00 H new ATOM 0 HA LEU A 72 4.037 1.618 -3.870 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.581 -0.979 -4.253 1.00 0.00 H new ATOM 0 HB3 LEU A 72 3.474 -0.577 -2.799 1.00 0.00 H new ATOM 0 HG LEU A 72 1.246 1.167 -3.868 1.00 0.00 H new ATOM 0 HD11 LEU A 72 -0.245 0.089 -2.236 1.00 0.00 H new ATOM 0 HD12 LEU A 72 0.317 -1.050 -3.484 1.00 0.00 H new ATOM 0 HD13 LEU A 72 1.033 -1.090 -1.855 1.00 0.00 H new ATOM 0 HD21 LEU A 72 1.176 2.016 -1.563 1.00 0.00 H new ATOM 0 HD22 LEU A 72 2.545 0.962 -1.138 1.00 0.00 H new ATOM 0 HD23 LEU A 72 2.764 2.271 -2.323 1.00 0.00 H new ATOM 1090 N ARG A 73 6.101 0.216 -3.683 1.00 0.00 N ATOM 1091 CA ARG A 73 7.439 -0.344 -3.760 1.00 0.00 C ATOM 1092 C ARG A 73 7.903 -0.801 -2.375 1.00 0.00 C ATOM 1093 O ARG A 73 7.260 -0.501 -1.371 1.00 0.00 O ATOM 1094 CB ARG A 73 8.434 0.680 -4.310 1.00 0.00 C ATOM 1095 CG ARG A 73 8.567 1.878 -3.367 1.00 0.00 C ATOM 1096 CD ARG A 73 9.982 1.968 -2.792 1.00 0.00 C ATOM 1097 NE ARG A 73 10.389 3.385 -2.669 1.00 0.00 N ATOM 1098 CZ ARG A 73 11.562 3.789 -2.161 1.00 0.00 C ATOM 1099 NH1 ARG A 73 12.450 2.885 -1.726 1.00 0.00 N ATOM 1100 NH2 ARG A 73 11.846 5.096 -2.089 1.00 0.00 N ATOM 0 H ARG A 73 5.895 0.712 -2.816 1.00 0.00 H new ATOM 0 HA ARG A 73 7.403 -1.198 -4.436 1.00 0.00 H new ATOM 0 HB2 ARG A 73 9.408 0.209 -4.445 1.00 0.00 H new ATOM 0 HB3 ARG A 73 8.105 1.020 -5.292 1.00 0.00 H new ATOM 0 HG2 ARG A 73 8.330 2.796 -3.904 1.00 0.00 H new ATOM 0 HG3 ARG A 73 7.846 1.788 -2.555 1.00 0.00 H new ATOM 0 HD2 ARG A 73 10.018 1.485 -1.816 1.00 0.00 H new ATOM 0 HD3 ARG A 73 10.680 1.435 -3.437 1.00 0.00 H new ATOM 0 HE ARG A 73 9.736 4.099 -2.991 1.00 0.00 H new ATOM 0 HH11 ARG A 73 12.233 1.890 -1.781 1.00 0.00 H new ATOM 0 HH12 ARG A 73 13.343 3.192 -1.339 1.00 0.00 H new ATOM 0 HH21 ARG A 73 11.170 5.784 -2.421 1.00 0.00 H new ATOM 0 HH22 ARG A 73 12.738 5.403 -1.702 1.00 0.00 H new ATOM 1114 N GLU A 74 9.016 -1.520 -2.366 1.00 0.00 N ATOM 1115 CA GLU A 74 9.573 -2.021 -1.122 1.00 0.00 C ATOM 1116 C GLU A 74 10.574 -1.017 -0.545 1.00 0.00 C ATOM 1117 O GLU A 74 11.669 -0.850 -1.080 1.00 0.00 O ATOM 1118 CB GLU A 74 10.226 -3.390 -1.326 1.00 0.00 C ATOM 1119 CG GLU A 74 10.102 -4.249 -0.066 1.00 0.00 C ATOM 1120 CD GLU A 74 11.061 -5.441 -0.119 1.00 0.00 C ATOM 1121 OE1 GLU A 74 12.260 -5.217 0.155 1.00 0.00 O ATOM 1122 OE2 GLU A 74 10.573 -6.548 -0.432 1.00 0.00 O ATOM 0 H GLU A 74 9.547 -1.767 -3.201 1.00 0.00 H new ATOM 0 HA GLU A 74 8.760 -2.145 -0.407 1.00 0.00 H new ATOM 0 HB2 GLU A 74 9.755 -3.900 -2.166 1.00 0.00 H new ATOM 0 HB3 GLU A 74 11.278 -3.261 -1.581 1.00 0.00 H new ATOM 0 HG2 GLU A 74 10.317 -3.643 0.814 1.00 0.00 H new ATOM 0 HG3 GLU A 74 9.077 -4.606 0.036 1.00 0.00 H new ATOM 1129 N ARG A 75 10.161 -0.375 0.537 1.00 0.00 N ATOM 1130 CA ARG A 75 11.008 0.608 1.192 1.00 0.00 C ATOM 1131 C ARG A 75 12.444 0.090 1.292 1.00 0.00 C ATOM 1132 O ARG A 75 12.664 -1.096 1.532 1.00 0.00 O ATOM 1133 CB ARG A 75 10.491 0.933 2.595 1.00 0.00 C ATOM 1134 CG ARG A 75 11.360 1.998 3.267 1.00 0.00 C ATOM 1135 CD ARG A 75 10.968 2.179 4.735 1.00 0.00 C ATOM 1136 NE ARG A 75 11.918 3.098 5.402 1.00 0.00 N ATOM 1137 CZ ARG A 75 11.987 3.273 6.729 1.00 0.00 C ATOM 1138 NH1 ARG A 75 11.162 2.595 7.538 1.00 0.00 N ATOM 1139 NH2 ARG A 75 12.880 4.128 7.246 1.00 0.00 N ATOM 0 H ARG A 75 9.252 -0.516 0.977 1.00 0.00 H new ATOM 0 HA ARG A 75 10.988 1.517 0.590 1.00 0.00 H new ATOM 0 HB2 ARG A 75 9.461 1.284 2.534 1.00 0.00 H new ATOM 0 HB3 ARG A 75 10.484 0.028 3.202 1.00 0.00 H new ATOM 0 HG2 ARG A 75 12.410 1.712 3.200 1.00 0.00 H new ATOM 0 HG3 ARG A 75 11.254 2.946 2.739 1.00 0.00 H new ATOM 0 HD2 ARG A 75 9.955 2.577 4.803 1.00 0.00 H new ATOM 0 HD3 ARG A 75 10.966 1.214 5.241 1.00 0.00 H new ATOM 0 HE ARG A 75 12.560 3.631 4.815 1.00 0.00 H new ATOM 0 HH11 ARG A 75 10.481 1.946 7.144 1.00 0.00 H new ATOM 0 HH12 ARG A 75 11.215 2.728 8.548 1.00 0.00 H new ATOM 0 HH21 ARG A 75 13.507 4.645 6.630 1.00 0.00 H new ATOM 0 HH22 ARG A 75 12.933 4.262 8.256 1.00 0.00 H new