USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 325 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 21 MET CE :methyl -156:sc= -8.05! (180deg=-8.93!) USER MOD Set 1.2: A 47 MET CE :methyl -147:sc= -2.06 (180deg=-1.45) USER MOD Single : A 22 SER OG : rot -88:sc= -0.13 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.502 K(o=-0.5,f=-1.7) USER MOD Single : A 29 THR OG1 : rot -30:sc= 0.256 USER MOD Single : A 31 MET CE :methyl -147:sc= -0.877 (180deg=-1.17) USER MOD Single : A 43 LYS NZ :NH3+ 167:sc= -1.44 (180deg=-1.67) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.75 K(o=-1.7,f=-2.7!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 48 ASN : amide:sc= -2.48 K(o=-2.5,f=-7.7!) USER MOD Single : A 51 GLN : amide:sc= -0.283 K(o=-0.28,f=-1.3) USER MOD Single : A 53 MET CE :methyl 178:sc= 0 (180deg=-0.00409) USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 210 N ALA A 18 16.651 3.502 3.466 1.00 0.00 N ATOM 211 CA ALA A 18 15.460 4.139 4.013 1.00 0.00 C ATOM 212 C ALA A 18 14.793 5.039 2.978 1.00 0.00 C ATOM 213 O ALA A 18 13.579 4.982 2.782 1.00 0.00 O ATOM 214 CB ALA A 18 15.813 4.937 5.259 1.00 0.00 C ATOM 0 HA ALA A 18 14.752 3.356 4.285 1.00 0.00 H new ATOM 0 HB1 ALA A 18 14.914 5.407 5.657 1.00 0.00 H new ATOM 0 HB2 ALA A 18 16.236 4.270 6.010 1.00 0.00 H new ATOM 0 HB3 ALA A 18 16.542 5.706 5.004 1.00 0.00 H new ATOM 220 N TRP A 19 15.595 5.867 2.318 1.00 0.00 N ATOM 221 CA TRP A 19 15.081 6.780 1.303 1.00 0.00 C ATOM 222 C TRP A 19 14.458 6.010 0.144 1.00 0.00 C ATOM 223 O TRP A 19 13.462 6.443 -0.436 1.00 0.00 O ATOM 224 CB TRP A 19 16.202 7.684 0.787 1.00 0.00 C ATOM 225 CG TRP A 19 17.052 7.035 -0.264 1.00 0.00 C ATOM 226 CD1 TRP A 19 18.327 6.570 -0.114 1.00 0.00 C ATOM 227 CD2 TRP A 19 16.688 6.782 -1.625 1.00 0.00 C ATOM 228 NE1 TRP A 19 18.778 6.043 -1.300 1.00 0.00 N ATOM 229 CE2 TRP A 19 17.791 6.160 -2.243 1.00 0.00 C ATOM 230 CE3 TRP A 19 15.537 7.018 -2.382 1.00 0.00 C ATOM 231 CZ2 TRP A 19 17.774 5.774 -3.580 1.00 0.00 C ATOM 232 CZ3 TRP A 19 15.522 6.635 -3.709 1.00 0.00 C ATOM 233 CH2 TRP A 19 16.634 6.018 -4.297 1.00 0.00 C ATOM 0 H TRP A 19 16.602 5.925 2.467 1.00 0.00 H new ATOM 0 HA TRP A 19 14.308 7.397 1.762 1.00 0.00 H new ATOM 0 HB2 TRP A 19 15.765 8.596 0.379 1.00 0.00 H new ATOM 0 HB3 TRP A 19 16.834 7.980 1.624 1.00 0.00 H new ATOM 0 HD1 TRP A 19 18.897 6.611 0.802 1.00 0.00 H new ATOM 0 HE1 TRP A 19 19.699 5.631 -1.454 1.00 0.00 H new ATOM 0 HE3 TRP A 19 14.674 7.492 -1.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 18.630 5.299 -4.036 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 14.638 6.814 -4.303 1.00 0.00 H new ATOM 0 HH2 TRP A 19 16.591 5.729 -5.337 1.00 0.00 H new ATOM 244 N ILE A 20 15.050 4.867 -0.188 1.00 0.00 N ATOM 245 CA ILE A 20 14.550 4.037 -1.277 1.00 0.00 C ATOM 246 C ILE A 20 13.139 3.540 -0.986 1.00 0.00 C ATOM 247 O ILE A 20 12.285 3.511 -1.872 1.00 0.00 O ATOM 248 CB ILE A 20 15.468 2.826 -1.528 1.00 0.00 C ATOM 249 CG1 ILE A 20 16.840 3.292 -2.020 1.00 0.00 C ATOM 250 CG2 ILE A 20 14.832 1.879 -2.534 1.00 0.00 C ATOM 251 CD1 ILE A 20 17.847 2.171 -2.153 1.00 0.00 C ATOM 0 H ILE A 20 15.876 4.495 0.281 1.00 0.00 H new ATOM 0 HA ILE A 20 14.535 4.662 -2.170 1.00 0.00 H new ATOM 0 HB ILE A 20 15.603 2.290 -0.589 1.00 0.00 H new ATOM 0 HG12 ILE A 20 16.723 3.781 -2.987 1.00 0.00 H new ATOM 0 HG13 ILE A 20 17.230 4.040 -1.329 1.00 0.00 H new ATOM 0 HG21 ILE A 20 15.493 1.028 -2.701 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.876 1.526 -2.147 1.00 0.00 H new ATOM 0 HG23 ILE A 20 14.671 2.403 -3.476 1.00 0.00 H new ATOM 0 HD11 ILE A 20 18.796 2.574 -2.506 1.00 0.00 H new ATOM 0 HD12 ILE A 20 17.993 1.696 -1.183 1.00 0.00 H new ATOM 0 HD13 ILE A 20 17.479 1.434 -2.866 1.00 0.00 H new ATOM 263 N MET A 21 12.900 3.149 0.262 1.00 0.00 N ATOM 264 CA MET A 21 11.590 2.656 0.670 1.00 0.00 C ATOM 265 C MET A 21 10.477 3.512 0.077 1.00 0.00 C ATOM 266 O MET A 21 9.442 2.996 -0.346 1.00 0.00 O ATOM 267 CB MET A 21 11.480 2.641 2.196 1.00 0.00 C ATOM 268 CG MET A 21 10.050 2.541 2.701 1.00 0.00 C ATOM 269 SD MET A 21 9.112 1.239 1.879 1.00 0.00 S ATOM 270 CE MET A 21 8.806 0.126 3.249 1.00 0.00 C ATOM 0 H MET A 21 13.596 3.164 1.007 1.00 0.00 H new ATOM 0 HA MET A 21 11.480 1.639 0.295 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.054 1.800 2.585 1.00 0.00 H new ATOM 0 HB3 MET A 21 11.935 3.548 2.594 1.00 0.00 H new ATOM 0 HG2 MET A 21 10.060 2.353 3.775 1.00 0.00 H new ATOM 0 HG3 MET A 21 9.548 3.496 2.549 1.00 0.00 H new ATOM 0 HE1 MET A 21 8.633 -0.881 2.868 1.00 0.00 H new ATOM 0 HE2 MET A 21 9.671 0.119 3.913 1.00 0.00 H new ATOM 0 HE3 MET A 21 7.928 0.461 3.801 1.00 0.00 H new ATOM 280 N SER A 22 10.696 4.823 0.048 1.00 0.00 N ATOM 281 CA SER A 22 9.709 5.752 -0.490 1.00 0.00 C ATOM 282 C SER A 22 9.379 5.413 -1.941 1.00 0.00 C ATOM 283 O SER A 22 8.211 5.278 -2.308 1.00 0.00 O ATOM 284 CB SER A 22 10.224 7.189 -0.395 1.00 0.00 C ATOM 285 OG SER A 22 10.936 7.554 -1.564 1.00 0.00 O ATOM 0 H SER A 22 11.549 5.266 0.391 1.00 0.00 H new ATOM 0 HA SER A 22 8.799 5.660 0.103 1.00 0.00 H new ATOM 0 HB2 SER A 22 9.386 7.870 -0.249 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.872 7.289 0.476 1.00 0.00 H new ATOM 0 HG SER A 22 11.879 7.305 -1.464 1.00 0.00 H new ATOM 291 N ARG A 23 10.416 5.278 -2.761 1.00 0.00 N ATOM 292 CA ARG A 23 10.237 4.956 -4.171 1.00 0.00 C ATOM 293 C ARG A 23 9.088 3.970 -4.363 1.00 0.00 C ATOM 294 O ARG A 23 8.178 4.209 -5.158 1.00 0.00 O ATOM 295 CB ARG A 23 11.527 4.372 -4.750 1.00 0.00 C ATOM 296 CG ARG A 23 12.635 5.397 -4.926 1.00 0.00 C ATOM 297 CD ARG A 23 13.664 4.936 -5.947 1.00 0.00 C ATOM 298 NE ARG A 23 13.299 5.328 -7.306 1.00 0.00 N ATOM 299 CZ ARG A 23 13.296 6.586 -7.733 1.00 0.00 C ATOM 300 NH1 ARG A 23 13.636 7.569 -6.910 1.00 0.00 N ATOM 301 NH2 ARG A 23 12.952 6.862 -8.984 1.00 0.00 N ATOM 0 H ARG A 23 11.388 5.387 -2.473 1.00 0.00 H new ATOM 0 HA ARG A 23 9.994 5.877 -4.700 1.00 0.00 H new ATOM 0 HB2 ARG A 23 11.881 3.576 -4.095 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.308 3.917 -5.716 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.206 6.347 -5.244 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.125 5.573 -3.968 1.00 0.00 H new ATOM 0 HD2 ARG A 23 14.637 5.358 -5.697 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.764 3.852 -5.897 1.00 0.00 H new ATOM 0 HE ARG A 23 13.032 4.595 -7.963 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.900 7.360 -5.947 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.633 8.534 -7.240 1.00 0.00 H new ATOM 0 HH21 ARG A 23 12.689 6.108 -9.619 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.950 7.828 -9.311 1.00 0.00 H new ATOM 315 N LEU A 24 9.137 2.863 -3.631 1.00 0.00 N ATOM 316 CA LEU A 24 8.101 1.840 -3.721 1.00 0.00 C ATOM 317 C LEU A 24 6.751 2.393 -3.276 1.00 0.00 C ATOM 318 O LEU A 24 5.719 2.097 -3.880 1.00 0.00 O ATOM 319 CB LEU A 24 8.477 0.630 -2.864 1.00 0.00 C ATOM 320 CG LEU A 24 9.863 0.034 -3.114 1.00 0.00 C ATOM 321 CD1 LEU A 24 10.254 -0.902 -1.981 1.00 0.00 C ATOM 322 CD2 LEU A 24 9.896 -0.697 -4.448 1.00 0.00 C ATOM 0 H LEU A 24 9.883 2.651 -2.968 1.00 0.00 H new ATOM 0 HA LEU A 24 8.020 1.529 -4.763 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.412 0.919 -1.815 1.00 0.00 H new ATOM 0 HB3 LEU A 24 7.733 -0.150 -3.027 1.00 0.00 H new ATOM 0 HG LEU A 24 10.587 0.848 -3.151 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.243 -1.316 -2.176 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.271 -0.349 -1.042 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.528 -1.712 -1.912 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.890 -1.115 -4.610 1.00 0.00 H new ATOM 0 HD22 LEU A 24 9.161 -1.502 -4.440 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.661 0.001 -5.251 1.00 0.00 H new ATOM 334 N ILE A 25 6.765 3.197 -2.219 1.00 0.00 N ATOM 335 CA ILE A 25 5.542 3.794 -1.697 1.00 0.00 C ATOM 336 C ILE A 25 4.859 4.658 -2.750 1.00 0.00 C ATOM 337 O ILE A 25 3.663 4.516 -3.005 1.00 0.00 O ATOM 338 CB ILE A 25 5.823 4.652 -0.449 1.00 0.00 C ATOM 339 CG1 ILE A 25 6.604 3.842 0.589 1.00 0.00 C ATOM 340 CG2 ILE A 25 4.520 5.166 0.145 1.00 0.00 C ATOM 341 CD1 ILE A 25 5.724 2.991 1.478 1.00 0.00 C ATOM 0 H ILE A 25 7.610 3.450 -1.707 1.00 0.00 H new ATOM 0 HA ILE A 25 4.882 2.971 -1.422 1.00 0.00 H new ATOM 0 HB ILE A 25 6.428 5.509 -0.745 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.317 3.198 0.074 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.182 4.525 1.211 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.735 5.770 1.026 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.998 5.774 -0.594 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.892 4.322 0.429 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.344 2.445 2.189 1.00 0.00 H new ATOM 0 HD12 ILE A 25 5.028 3.631 2.021 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.165 2.283 0.866 1.00 0.00 H new ATOM 353 N LYS A 26 5.626 5.554 -3.362 1.00 0.00 N ATOM 354 CA LYS A 26 5.097 6.440 -4.391 1.00 0.00 C ATOM 355 C LYS A 26 4.180 5.681 -5.345 1.00 0.00 C ATOM 356 O LYS A 26 3.005 6.016 -5.489 1.00 0.00 O ATOM 357 CB LYS A 26 6.242 7.087 -5.174 1.00 0.00 C ATOM 358 CG LYS A 26 5.780 8.137 -6.170 1.00 0.00 C ATOM 359 CD LYS A 26 6.954 8.759 -6.909 1.00 0.00 C ATOM 360 CE LYS A 26 7.531 7.804 -7.943 1.00 0.00 C ATOM 361 NZ LYS A 26 8.216 8.530 -9.047 1.00 0.00 N ATOM 0 H LYS A 26 6.618 5.685 -3.162 1.00 0.00 H new ATOM 0 HA LYS A 26 4.515 7.219 -3.899 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.938 7.546 -4.472 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.792 6.310 -5.706 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.096 7.683 -6.888 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.224 8.915 -5.648 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.631 9.677 -7.400 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.730 9.036 -6.195 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.237 7.129 -7.460 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.731 7.188 -8.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.595 7.844 -9.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.537 9.156 -9.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.995 9.098 -8.658 1.00 0.00 H new ATOM 375 N GLN A 27 4.726 4.656 -5.992 1.00 0.00 N ATOM 376 CA GLN A 27 3.956 3.849 -6.931 1.00 0.00 C ATOM 377 C GLN A 27 2.554 3.578 -6.395 1.00 0.00 C ATOM 378 O GLN A 27 1.580 3.572 -7.148 1.00 0.00 O ATOM 379 CB GLN A 27 4.673 2.526 -7.208 1.00 0.00 C ATOM 380 CG GLN A 27 5.992 2.692 -7.946 1.00 0.00 C ATOM 381 CD GLN A 27 5.816 3.293 -9.326 1.00 0.00 C ATOM 382 OE1 GLN A 27 5.543 4.486 -9.466 1.00 0.00 O ATOM 383 NE2 GLN A 27 5.972 2.469 -10.356 1.00 0.00 N ATOM 0 H GLN A 27 5.698 4.365 -5.883 1.00 0.00 H new ATOM 0 HA GLN A 27 3.867 4.408 -7.862 1.00 0.00 H new ATOM 0 HB2 GLN A 27 4.857 2.017 -6.262 1.00 0.00 H new ATOM 0 HB3 GLN A 27 4.017 1.882 -7.794 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.655 3.327 -7.359 1.00 0.00 H new ATOM 0 HG3 GLN A 27 6.478 1.721 -8.036 1.00 0.00 H new ATOM 0 HE21 GLN A 27 6.198 1.488 -10.194 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.866 2.818 -11.309 1.00 0.00 H new ATOM 392 N LEU A 28 2.459 3.355 -5.089 1.00 0.00 N ATOM 393 CA LEU A 28 1.176 3.083 -4.450 1.00 0.00 C ATOM 394 C LEU A 28 0.403 4.376 -4.210 1.00 0.00 C ATOM 395 O LEU A 28 -0.755 4.504 -4.610 1.00 0.00 O ATOM 396 CB LEU A 28 1.389 2.348 -3.126 1.00 0.00 C ATOM 397 CG LEU A 28 1.450 0.822 -3.206 1.00 0.00 C ATOM 398 CD1 LEU A 28 2.646 0.380 -4.036 1.00 0.00 C ATOM 399 CD2 LEU A 28 1.513 0.217 -1.812 1.00 0.00 C ATOM 0 H LEU A 28 3.255 3.357 -4.451 1.00 0.00 H new ATOM 0 HA LEU A 28 0.591 2.451 -5.118 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.317 2.706 -2.681 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.582 2.624 -2.447 1.00 0.00 H new ATOM 0 HG LEU A 28 0.543 0.465 -3.694 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.674 -0.709 -4.083 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.558 0.784 -5.044 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.564 0.747 -3.576 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.556 -0.869 -1.888 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.403 0.580 -1.298 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.625 0.506 -1.249 1.00 0.00 H new ATOM 411 N THR A 29 1.051 5.334 -3.555 1.00 0.00 N ATOM 412 CA THR A 29 0.426 6.617 -3.262 1.00 0.00 C ATOM 413 C THR A 29 -0.348 7.140 -4.467 1.00 0.00 C ATOM 414 O THR A 29 -1.418 7.730 -4.321 1.00 0.00 O ATOM 415 CB THR A 29 1.470 7.668 -2.841 1.00 0.00 C ATOM 416 OG1 THR A 29 2.358 7.940 -3.932 1.00 0.00 O ATOM 417 CG2 THR A 29 2.269 7.187 -1.639 1.00 0.00 C ATOM 0 H THR A 29 2.009 5.245 -3.217 1.00 0.00 H new ATOM 0 HA THR A 29 -0.264 6.450 -2.435 1.00 0.00 H new ATOM 0 HB THR A 29 0.943 8.581 -2.565 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.441 7.141 -4.493 1.00 0.00 H new ATOM 0 HG21 THR A 29 3.000 7.946 -1.360 1.00 0.00 H new ATOM 0 HG22 THR A 29 1.594 7.008 -0.802 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.786 6.262 -1.893 1.00 0.00 H new ATOM 425 N ASP A 30 0.200 6.918 -5.656 1.00 0.00 N ATOM 426 CA ASP A 30 -0.440 7.366 -6.888 1.00 0.00 C ATOM 427 C ASP A 30 -1.680 6.530 -7.191 1.00 0.00 C ATOM 428 O ASP A 30 -2.669 7.037 -7.719 1.00 0.00 O ATOM 429 CB ASP A 30 0.542 7.285 -8.057 1.00 0.00 C ATOM 430 CG ASP A 30 0.197 8.253 -9.172 1.00 0.00 C ATOM 431 OD1 ASP A 30 -1.001 8.371 -9.504 1.00 0.00 O ATOM 432 OD2 ASP A 30 1.124 8.892 -9.712 1.00 0.00 O ATOM 0 H ASP A 30 1.086 6.431 -5.794 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.747 8.403 -6.752 1.00 0.00 H new ATOM 0 HB2 ASP A 30 1.549 7.495 -7.697 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.550 6.269 -8.451 1.00 0.00 H new ATOM 437 N MET A 31 -1.619 5.246 -6.853 1.00 0.00 N ATOM 438 CA MET A 31 -2.737 4.339 -7.089 1.00 0.00 C ATOM 439 C MET A 31 -3.967 4.777 -6.300 1.00 0.00 C ATOM 440 O MET A 31 -4.984 5.158 -6.878 1.00 0.00 O ATOM 441 CB MET A 31 -2.352 2.910 -6.704 1.00 0.00 C ATOM 442 CG MET A 31 -1.367 2.266 -7.667 1.00 0.00 C ATOM 443 SD MET A 31 -1.084 0.521 -7.308 1.00 0.00 S ATOM 444 CE MET A 31 0.698 0.429 -7.460 1.00 0.00 C ATOM 0 H MET A 31 -0.808 4.810 -6.415 1.00 0.00 H new ATOM 0 HA MET A 31 -2.979 4.368 -8.151 1.00 0.00 H new ATOM 0 HB2 MET A 31 -1.919 2.916 -5.704 1.00 0.00 H new ATOM 0 HB3 MET A 31 -3.254 2.299 -6.657 1.00 0.00 H new ATOM 0 HG2 MET A 31 -1.742 2.367 -8.686 1.00 0.00 H new ATOM 0 HG3 MET A 31 -0.418 2.801 -7.622 1.00 0.00 H new ATOM 0 HE1 MET A 31 0.980 -0.550 -7.846 1.00 0.00 H new ATOM 0 HE2 MET A 31 1.045 1.203 -8.145 1.00 0.00 H new ATOM 0 HE3 MET A 31 1.155 0.579 -6.482 1.00 0.00 H new ATOM 454 N GLY A 32 -3.866 4.719 -4.975 1.00 0.00 N ATOM 455 CA GLY A 32 -4.978 5.112 -4.129 1.00 0.00 C ATOM 456 C GLY A 32 -4.859 4.561 -2.722 1.00 0.00 C ATOM 457 O GLY A 32 -5.843 4.103 -2.142 1.00 0.00 O ATOM 0 H GLY A 32 -3.035 4.407 -4.473 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.031 6.200 -4.087 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.910 4.764 -4.574 1.00 0.00 H new ATOM 461 N PHE A 33 -3.650 4.604 -2.172 1.00 0.00 N ATOM 462 CA PHE A 33 -3.405 4.102 -0.825 1.00 0.00 C ATOM 463 C PHE A 33 -2.411 4.993 -0.086 1.00 0.00 C ATOM 464 O PHE A 33 -1.463 5.524 -0.666 1.00 0.00 O ATOM 465 CB PHE A 33 -2.877 2.667 -0.880 1.00 0.00 C ATOM 466 CG PHE A 33 -3.547 1.823 -1.927 1.00 0.00 C ATOM 467 CD1 PHE A 33 -4.912 1.594 -1.882 1.00 0.00 C ATOM 468 CD2 PHE A 33 -2.810 1.258 -2.955 1.00 0.00 C ATOM 469 CE1 PHE A 33 -5.530 0.817 -2.844 1.00 0.00 C ATOM 470 CE2 PHE A 33 -3.422 0.480 -3.920 1.00 0.00 C ATOM 471 CZ PHE A 33 -4.785 0.260 -3.864 1.00 0.00 C ATOM 0 H PHE A 33 -2.825 4.981 -2.638 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.350 4.113 -0.283 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -1.805 2.690 -1.074 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -3.015 2.200 0.095 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -5.500 2.027 -1.087 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -1.744 1.427 -3.003 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -6.595 0.646 -2.798 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -2.836 0.045 -4.716 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.267 -0.347 -4.617 1.00 0.00 H new ATOM 481 N PRO A 34 -2.631 5.162 1.227 1.00 0.00 N ATOM 482 CA PRO A 34 -1.766 5.988 2.074 1.00 0.00 C ATOM 483 C PRO A 34 -0.392 5.361 2.286 1.00 0.00 C ATOM 484 O PRO A 34 -0.218 4.154 2.119 1.00 0.00 O ATOM 485 CB PRO A 34 -2.531 6.059 3.398 1.00 0.00 C ATOM 486 CG PRO A 34 -3.372 4.830 3.416 1.00 0.00 C ATOM 487 CD PRO A 34 -3.741 4.559 1.984 1.00 0.00 C ATOM 0 HA PRO A 34 -1.568 6.962 1.627 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.849 6.085 4.248 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -3.144 6.959 3.453 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.825 3.990 3.844 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -4.262 4.976 4.028 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.829 3.491 1.787 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -4.698 5.011 1.723 1.00 0.00 H new ATOM 495 N ARG A 35 0.580 6.189 2.654 1.00 0.00 N ATOM 496 CA ARG A 35 1.939 5.715 2.888 1.00 0.00 C ATOM 497 C ARG A 35 2.010 4.868 4.156 1.00 0.00 C ATOM 498 O ARG A 35 2.851 3.978 4.273 1.00 0.00 O ATOM 499 CB ARG A 35 2.903 6.898 2.998 1.00 0.00 C ATOM 500 CG ARG A 35 2.624 7.802 4.187 1.00 0.00 C ATOM 501 CD ARG A 35 3.241 9.179 3.997 1.00 0.00 C ATOM 502 NE ARG A 35 3.348 9.910 5.256 1.00 0.00 N ATOM 503 CZ ARG A 35 2.302 10.392 5.918 1.00 0.00 C ATOM 504 NH1 ARG A 35 1.076 10.221 5.441 1.00 0.00 N ATOM 505 NH2 ARG A 35 2.480 11.046 7.058 1.00 0.00 N ATOM 0 H ARG A 35 0.452 7.191 2.797 1.00 0.00 H new ATOM 0 HA ARG A 35 2.231 5.094 2.041 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.922 6.519 3.072 1.00 0.00 H new ATOM 0 HB3 ARG A 35 2.847 7.488 2.083 1.00 0.00 H new ATOM 0 HG2 ARG A 35 1.547 7.901 4.326 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.022 7.346 5.094 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.231 9.074 3.554 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.636 9.753 3.295 1.00 0.00 H new ATOM 0 HE ARG A 35 4.277 10.059 5.649 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.935 9.719 4.565 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.274 10.592 5.951 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.421 11.180 7.428 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.676 11.415 7.565 1.00 0.00 H new ATOM 519 N GLU A 36 1.120 5.154 5.102 1.00 0.00 N ATOM 520 CA GLU A 36 1.083 4.419 6.361 1.00 0.00 C ATOM 521 C GLU A 36 1.254 2.922 6.123 1.00 0.00 C ATOM 522 O GLU A 36 2.231 2.307 6.549 1.00 0.00 O ATOM 523 CB GLU A 36 -0.234 4.684 7.093 1.00 0.00 C ATOM 524 CG GLU A 36 -0.142 5.787 8.134 1.00 0.00 C ATOM 525 CD GLU A 36 0.822 5.451 9.255 1.00 0.00 C ATOM 526 OE1 GLU A 36 2.040 5.650 9.069 1.00 0.00 O ATOM 527 OE2 GLU A 36 0.357 4.988 10.318 1.00 0.00 O ATOM 0 H GLU A 36 0.416 5.888 5.020 1.00 0.00 H new ATOM 0 HA GLU A 36 1.910 4.767 6.980 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -0.999 4.948 6.363 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -0.561 3.765 7.578 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.175 6.711 7.652 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.132 5.970 8.553 1.00 0.00 H new ATOM 534 N PRO A 37 0.279 2.319 5.425 1.00 0.00 N ATOM 535 CA PRO A 37 0.298 0.887 5.114 1.00 0.00 C ATOM 536 C PRO A 37 1.379 0.528 4.101 1.00 0.00 C ATOM 537 O PRO A 37 2.173 -0.386 4.323 1.00 0.00 O ATOM 538 CB PRO A 37 -1.092 0.634 4.524 1.00 0.00 C ATOM 539 CG PRO A 37 -1.518 1.953 3.979 1.00 0.00 C ATOM 540 CD PRO A 37 -0.916 2.990 4.886 1.00 0.00 C ATOM 0 HA PRO A 37 0.520 0.282 5.993 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.058 -0.125 3.742 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.786 0.277 5.285 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -1.171 2.082 2.954 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -2.605 2.035 3.960 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -0.656 3.898 4.342 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -1.606 3.280 5.678 1.00 0.00 H new ATOM 548 N ALA A 38 1.405 1.253 2.987 1.00 0.00 N ATOM 549 CA ALA A 38 2.391 1.012 1.941 1.00 0.00 C ATOM 550 C ALA A 38 3.794 0.893 2.526 1.00 0.00 C ATOM 551 O ALA A 38 4.691 0.329 1.900 1.00 0.00 O ATOM 552 CB ALA A 38 2.342 2.124 0.904 1.00 0.00 C ATOM 0 H ALA A 38 0.754 2.012 2.786 1.00 0.00 H new ATOM 0 HA ALA A 38 2.147 0.067 1.456 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.084 1.931 0.129 1.00 0.00 H new ATOM 0 HB2 ALA A 38 1.349 2.160 0.456 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.558 3.079 1.384 1.00 0.00 H new ATOM 558 N GLU A 39 3.976 1.428 3.729 1.00 0.00 N ATOM 559 CA GLU A 39 5.272 1.382 4.397 1.00 0.00 C ATOM 560 C GLU A 39 5.421 0.098 5.207 1.00 0.00 C ATOM 561 O GLU A 39 6.363 -0.668 5.007 1.00 0.00 O ATOM 562 CB GLU A 39 5.443 2.598 5.311 1.00 0.00 C ATOM 563 CG GLU A 39 6.865 2.790 5.808 1.00 0.00 C ATOM 564 CD GLU A 39 7.746 3.499 4.798 1.00 0.00 C ATOM 565 OE1 GLU A 39 7.337 3.599 3.622 1.00 0.00 O ATOM 566 OE2 GLU A 39 8.844 3.954 5.183 1.00 0.00 O ATOM 0 H GLU A 39 3.243 1.898 4.261 1.00 0.00 H new ATOM 0 HA GLU A 39 6.048 1.400 3.631 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.131 3.493 4.773 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.778 2.494 6.169 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.847 3.363 6.735 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.298 1.818 6.043 1.00 0.00 H new ATOM 573 N GLU A 40 4.484 -0.129 6.123 1.00 0.00 N ATOM 574 CA GLU A 40 4.512 -1.320 6.965 1.00 0.00 C ATOM 575 C GLU A 40 4.455 -2.587 6.117 1.00 0.00 C ATOM 576 O GLU A 40 5.235 -3.517 6.319 1.00 0.00 O ATOM 577 CB GLU A 40 3.344 -1.301 7.953 1.00 0.00 C ATOM 578 CG GLU A 40 2.074 -1.931 7.406 1.00 0.00 C ATOM 579 CD GLU A 40 0.983 -2.045 8.452 1.00 0.00 C ATOM 580 OE1 GLU A 40 0.679 -1.027 9.107 1.00 0.00 O ATOM 581 OE2 GLU A 40 0.432 -3.154 8.615 1.00 0.00 O ATOM 0 H GLU A 40 3.697 0.495 6.301 1.00 0.00 H new ATOM 0 HA GLU A 40 5.449 -1.318 7.522 1.00 0.00 H new ATOM 0 HB2 GLU A 40 3.639 -1.827 8.861 1.00 0.00 H new ATOM 0 HB3 GLU A 40 3.135 -0.269 8.236 1.00 0.00 H new ATOM 0 HG2 GLU A 40 1.709 -1.336 6.569 1.00 0.00 H new ATOM 0 HG3 GLU A 40 2.303 -2.923 7.016 1.00 0.00 H new ATOM 588 N ALA A 41 3.525 -2.615 5.167 1.00 0.00 N ATOM 589 CA ALA A 41 3.367 -3.766 4.288 1.00 0.00 C ATOM 590 C ALA A 41 4.699 -4.172 3.668 1.00 0.00 C ATOM 591 O ALA A 41 5.209 -5.264 3.925 1.00 0.00 O ATOM 592 CB ALA A 41 2.347 -3.462 3.200 1.00 0.00 C ATOM 0 H ALA A 41 2.870 -1.854 4.987 1.00 0.00 H new ATOM 0 HA ALA A 41 3.006 -4.602 4.887 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.238 -4.330 2.550 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.386 -3.229 3.658 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.685 -2.609 2.612 1.00 0.00 H new ATOM 598 N LEU A 42 5.260 -3.287 2.851 1.00 0.00 N ATOM 599 CA LEU A 42 6.535 -3.553 2.194 1.00 0.00 C ATOM 600 C LEU A 42 7.528 -4.184 3.165 1.00 0.00 C ATOM 601 O LEU A 42 7.924 -5.338 3.003 1.00 0.00 O ATOM 602 CB LEU A 42 7.116 -2.259 1.621 1.00 0.00 C ATOM 603 CG LEU A 42 6.398 -1.683 0.400 1.00 0.00 C ATOM 604 CD1 LEU A 42 6.659 -0.190 0.282 1.00 0.00 C ATOM 605 CD2 LEU A 42 6.836 -2.405 -0.866 1.00 0.00 C ATOM 0 H LEU A 42 4.852 -2.379 2.628 1.00 0.00 H new ATOM 0 HA LEU A 42 6.356 -4.255 1.380 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.115 -1.504 2.408 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.157 -2.439 1.354 1.00 0.00 H new ATOM 0 HG LEU A 42 5.326 -1.834 0.528 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.140 0.202 -0.593 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.295 0.315 1.177 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.730 -0.015 0.177 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.315 -1.982 -1.725 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.911 -2.286 -0.999 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.596 -3.465 -0.782 1.00 0.00 H new ATOM 617 N LYS A 43 7.924 -3.419 4.177 1.00 0.00 N ATOM 618 CA LYS A 43 8.868 -3.902 5.178 1.00 0.00 C ATOM 619 C LYS A 43 8.546 -5.338 5.581 1.00 0.00 C ATOM 620 O LYS A 43 9.423 -6.081 6.020 1.00 0.00 O ATOM 621 CB LYS A 43 8.842 -2.997 6.412 1.00 0.00 C ATOM 622 CG LYS A 43 9.303 -1.577 6.134 1.00 0.00 C ATOM 623 CD LYS A 43 10.809 -1.506 5.949 1.00 0.00 C ATOM 624 CE LYS A 43 11.522 -1.260 7.270 1.00 0.00 C ATOM 625 NZ LYS A 43 11.191 -2.302 8.281 1.00 0.00 N ATOM 0 H LYS A 43 7.606 -2.461 4.326 1.00 0.00 H new ATOM 0 HA LYS A 43 9.866 -3.881 4.740 1.00 0.00 H new ATOM 0 HB2 LYS A 43 7.828 -2.969 6.811 1.00 0.00 H new ATOM 0 HB3 LYS A 43 9.477 -3.432 7.184 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.807 -1.201 5.239 1.00 0.00 H new ATOM 0 HG3 LYS A 43 9.006 -0.929 6.959 1.00 0.00 H new ATOM 0 HD2 LYS A 43 11.167 -2.437 5.509 1.00 0.00 H new ATOM 0 HD3 LYS A 43 11.053 -0.708 5.248 1.00 0.00 H new ATOM 0 HE2 LYS A 43 12.599 -1.244 7.104 1.00 0.00 H new ATOM 0 HE3 LYS A 43 11.245 -0.279 7.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 11.852 -2.232 9.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 10.219 -2.159 8.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 11.271 -3.244 7.848 1.00 0.00 H new ATOM 639 N SER A 44 7.283 -5.722 5.426 1.00 0.00 N ATOM 640 CA SER A 44 6.845 -7.068 5.776 1.00 0.00 C ATOM 641 C SER A 44 6.858 -7.979 4.552 1.00 0.00 C ATOM 642 O SER A 44 7.064 -9.187 4.666 1.00 0.00 O ATOM 643 CB SER A 44 5.441 -7.030 6.382 1.00 0.00 C ATOM 644 OG SER A 44 5.246 -8.103 7.286 1.00 0.00 O ATOM 0 H SER A 44 6.545 -5.120 5.060 1.00 0.00 H new ATOM 0 HA SER A 44 7.540 -7.469 6.514 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.291 -6.083 6.900 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.697 -7.081 5.587 1.00 0.00 H new ATOM 0 HG SER A 44 4.342 -8.055 7.661 1.00 0.00 H new ATOM 650 N ASN A 45 6.638 -7.390 3.381 1.00 0.00 N ATOM 651 CA ASN A 45 6.623 -8.147 2.135 1.00 0.00 C ATOM 652 C ASN A 45 8.007 -8.165 1.493 1.00 0.00 C ATOM 653 O ASN A 45 8.137 -8.313 0.279 1.00 0.00 O ATOM 654 CB ASN A 45 5.605 -7.549 1.162 1.00 0.00 C ATOM 655 CG ASN A 45 4.174 -7.853 1.564 1.00 0.00 C ATOM 656 OD1 ASN A 45 3.628 -8.898 1.212 1.00 0.00 O ATOM 657 ND2 ASN A 45 3.561 -6.937 2.304 1.00 0.00 N ATOM 0 H ASN A 45 6.468 -6.391 3.269 1.00 0.00 H new ATOM 0 HA ASN A 45 6.335 -9.173 2.366 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.744 -6.469 1.113 1.00 0.00 H new ATOM 0 HB3 ASN A 45 5.789 -7.940 0.161 1.00 0.00 H new ATOM 0 HD21 ASN A 45 2.598 -7.085 2.604 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.053 -6.085 2.572 1.00 0.00 H new ATOM 664 N ASN A 46 9.038 -8.012 2.318 1.00 0.00 N ATOM 665 CA ASN A 46 10.413 -8.010 1.831 1.00 0.00 C ATOM 666 C ASN A 46 10.617 -6.920 0.783 1.00 0.00 C ATOM 667 O ASN A 46 11.291 -7.133 -0.225 1.00 0.00 O ATOM 668 CB ASN A 46 10.768 -9.375 1.239 1.00 0.00 C ATOM 669 CG ASN A 46 10.415 -10.519 2.171 1.00 0.00 C ATOM 670 OD1 ASN A 46 9.296 -11.031 2.146 1.00 0.00 O ATOM 671 ND2 ASN A 46 11.371 -10.924 2.999 1.00 0.00 N ATOM 0 H ASN A 46 8.947 -7.888 3.326 1.00 0.00 H new ATOM 0 HA ASN A 46 11.071 -7.805 2.675 1.00 0.00 H new ATOM 0 HB2 ASN A 46 10.243 -9.505 0.293 1.00 0.00 H new ATOM 0 HB3 ASN A 46 11.835 -9.406 1.018 1.00 0.00 H new ATOM 0 HD21 ASN A 46 11.192 -11.689 3.649 1.00 0.00 H new ATOM 0 HD22 ASN A 46 12.284 -10.470 2.985 1.00 0.00 H new ATOM 678 N MET A 47 10.032 -5.753 1.029 1.00 0.00 N ATOM 679 CA MET A 47 10.151 -4.629 0.108 1.00 0.00 C ATOM 680 C MET A 47 9.586 -4.987 -1.263 1.00 0.00 C ATOM 681 O MET A 47 10.191 -4.688 -2.291 1.00 0.00 O ATOM 682 CB MET A 47 11.615 -4.205 -0.026 1.00 0.00 C ATOM 683 CG MET A 47 12.421 -4.391 1.249 1.00 0.00 C ATOM 684 SD MET A 47 11.516 -3.878 2.723 1.00 0.00 S ATOM 685 CE MET A 47 11.036 -2.215 2.264 1.00 0.00 C ATOM 0 H MET A 47 9.471 -5.561 1.859 1.00 0.00 H new ATOM 0 HA MET A 47 9.575 -3.797 0.513 1.00 0.00 H new ATOM 0 HB2 MET A 47 12.079 -4.780 -0.827 1.00 0.00 H new ATOM 0 HB3 MET A 47 11.655 -3.157 -0.322 1.00 0.00 H new ATOM 0 HG2 MET A 47 12.703 -5.439 1.347 1.00 0.00 H new ATOM 0 HG3 MET A 47 13.345 -3.818 1.177 1.00 0.00 H new ATOM 0 HE1 MET A 47 11.017 -1.584 3.152 1.00 0.00 H new ATOM 0 HE2 MET A 47 11.754 -1.813 1.549 1.00 0.00 H new ATOM 0 HE3 MET A 47 10.045 -2.234 1.811 1.00 0.00 H new ATOM 695 N ASN A 48 8.422 -5.630 -1.269 1.00 0.00 N ATOM 696 CA ASN A 48 7.776 -6.030 -2.513 1.00 0.00 C ATOM 697 C ASN A 48 6.560 -5.155 -2.800 1.00 0.00 C ATOM 698 O ASN A 48 5.892 -4.680 -1.881 1.00 0.00 O ATOM 699 CB ASN A 48 7.357 -7.500 -2.445 1.00 0.00 C ATOM 700 CG ASN A 48 8.546 -8.440 -2.410 1.00 0.00 C ATOM 701 OD1 ASN A 48 9.593 -8.113 -1.852 1.00 0.00 O ATOM 702 ND2 ASN A 48 8.389 -9.615 -3.009 1.00 0.00 N ATOM 0 H ASN A 48 7.908 -5.885 -0.426 1.00 0.00 H new ATOM 0 HA ASN A 48 8.493 -5.901 -3.324 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.745 -7.660 -1.557 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.735 -7.738 -3.308 1.00 0.00 H new ATOM 0 HD21 ASN A 48 9.155 -10.289 -3.019 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.503 -9.844 -3.459 1.00 0.00 H new ATOM 709 N LEU A 49 6.278 -4.946 -4.081 1.00 0.00 N ATOM 710 CA LEU A 49 5.141 -4.128 -4.491 1.00 0.00 C ATOM 711 C LEU A 49 3.904 -4.990 -4.718 1.00 0.00 C ATOM 712 O LEU A 49 2.875 -4.801 -4.068 1.00 0.00 O ATOM 713 CB LEU A 49 5.478 -3.354 -5.767 1.00 0.00 C ATOM 714 CG LEU A 49 4.759 -2.017 -5.949 1.00 0.00 C ATOM 715 CD1 LEU A 49 5.178 -1.033 -4.867 1.00 0.00 C ATOM 716 CD2 LEU A 49 5.042 -1.444 -7.331 1.00 0.00 C ATOM 0 H LEU A 49 6.821 -5.331 -4.854 1.00 0.00 H new ATOM 0 HA LEU A 49 4.926 -3.421 -3.690 1.00 0.00 H new ATOM 0 HB2 LEU A 49 6.552 -3.172 -5.785 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.248 -3.987 -6.624 1.00 0.00 H new ATOM 0 HG LEU A 49 3.686 -2.188 -5.860 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.656 -0.087 -5.013 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.925 -1.440 -3.888 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.254 -0.866 -4.924 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.523 -0.492 -7.444 1.00 0.00 H new ATOM 0 HD22 LEU A 49 6.114 -1.288 -7.448 1.00 0.00 H new ATOM 0 HD23 LEU A 49 4.692 -2.141 -8.092 1.00 0.00 H new ATOM 728 N ASP A 50 4.011 -5.939 -5.641 1.00 0.00 N ATOM 729 CA ASP A 50 2.902 -6.834 -5.951 1.00 0.00 C ATOM 730 C ASP A 50 2.413 -7.548 -4.696 1.00 0.00 C ATOM 731 O ASP A 50 1.209 -7.661 -4.464 1.00 0.00 O ATOM 732 CB ASP A 50 3.325 -7.859 -7.005 1.00 0.00 C ATOM 733 CG ASP A 50 4.668 -8.489 -6.693 1.00 0.00 C ATOM 734 OD1 ASP A 50 4.698 -9.472 -5.924 1.00 0.00 O ATOM 735 OD2 ASP A 50 5.689 -7.999 -7.220 1.00 0.00 O ATOM 0 H ASP A 50 4.855 -6.109 -6.188 1.00 0.00 H new ATOM 0 HA ASP A 50 2.083 -6.234 -6.348 1.00 0.00 H new ATOM 0 HB2 ASP A 50 2.568 -8.640 -7.073 1.00 0.00 H new ATOM 0 HB3 ASP A 50 3.372 -7.375 -7.980 1.00 0.00 H new ATOM 740 N GLN A 51 3.354 -8.030 -3.890 1.00 0.00 N ATOM 741 CA GLN A 51 3.018 -8.735 -2.659 1.00 0.00 C ATOM 742 C GLN A 51 2.320 -7.805 -1.672 1.00 0.00 C ATOM 743 O GLN A 51 1.286 -8.152 -1.103 1.00 0.00 O ATOM 744 CB GLN A 51 4.279 -9.322 -2.022 1.00 0.00 C ATOM 745 CG GLN A 51 4.759 -10.601 -2.689 1.00 0.00 C ATOM 746 CD GLN A 51 3.825 -11.771 -2.446 1.00 0.00 C ATOM 747 OE1 GLN A 51 2.784 -11.893 -3.092 1.00 0.00 O ATOM 748 NE2 GLN A 51 4.194 -12.639 -1.512 1.00 0.00 N ATOM 0 H GLN A 51 4.355 -7.945 -4.068 1.00 0.00 H new ATOM 0 HA GLN A 51 2.335 -9.547 -2.910 1.00 0.00 H new ATOM 0 HB2 GLN A 51 5.076 -8.580 -2.063 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.084 -9.523 -0.968 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.854 -10.433 -3.762 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.752 -10.850 -2.316 1.00 0.00 H new ATOM 0 HE21 GLN A 51 5.065 -12.498 -1.001 1.00 0.00 H new ATOM 0 HE22 GLN A 51 3.606 -13.447 -1.305 1.00 0.00 H new ATOM 757 N ALA A 52 2.894 -6.623 -1.474 1.00 0.00 N ATOM 758 CA ALA A 52 2.326 -5.643 -0.557 1.00 0.00 C ATOM 759 C ALA A 52 0.935 -5.210 -1.008 1.00 0.00 C ATOM 760 O ALA A 52 -0.043 -5.377 -0.279 1.00 0.00 O ATOM 761 CB ALA A 52 3.245 -4.435 -0.441 1.00 0.00 C ATOM 0 H ALA A 52 3.752 -6.321 -1.936 1.00 0.00 H new ATOM 0 HA ALA A 52 2.232 -6.111 0.423 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.809 -3.711 0.247 1.00 0.00 H new ATOM 0 HB2 ALA A 52 4.218 -4.753 -0.065 1.00 0.00 H new ATOM 0 HB3 ALA A 52 3.368 -3.976 -1.422 1.00 0.00 H new ATOM 767 N MET A 53 0.855 -4.654 -2.212 1.00 0.00 N ATOM 768 CA MET A 53 -0.418 -4.198 -2.759 1.00 0.00 C ATOM 769 C MET A 53 -1.556 -5.115 -2.324 1.00 0.00 C ATOM 770 O MET A 53 -2.512 -4.674 -1.686 1.00 0.00 O ATOM 771 CB MET A 53 -0.349 -4.140 -4.286 1.00 0.00 C ATOM 772 CG MET A 53 0.340 -2.893 -4.817 1.00 0.00 C ATOM 773 SD MET A 53 1.071 -3.144 -6.446 1.00 0.00 S ATOM 774 CE MET A 53 -0.400 -3.331 -7.452 1.00 0.00 C ATOM 0 H MET A 53 1.655 -4.508 -2.827 1.00 0.00 H new ATOM 0 HA MET A 53 -0.614 -3.198 -2.373 1.00 0.00 H new ATOM 0 HB2 MET A 53 0.180 -5.020 -4.651 1.00 0.00 H new ATOM 0 HB3 MET A 53 -1.361 -4.186 -4.689 1.00 0.00 H new ATOM 0 HG2 MET A 53 -0.382 -2.078 -4.869 1.00 0.00 H new ATOM 0 HG3 MET A 53 1.118 -2.586 -4.117 1.00 0.00 H new ATOM 0 HE1 MET A 53 -0.113 -3.459 -8.496 1.00 0.00 H new ATOM 0 HE2 MET A 53 -0.959 -4.206 -7.120 1.00 0.00 H new ATOM 0 HE3 MET A 53 -1.024 -2.443 -7.353 1.00 0.00 H new ATOM 784 N SER A 54 -1.448 -6.393 -2.674 1.00 0.00 N ATOM 785 CA SER A 54 -2.471 -7.371 -2.323 1.00 0.00 C ATOM 786 C SER A 54 -2.799 -7.304 -0.834 1.00 0.00 C ATOM 787 O SER A 54 -3.960 -7.174 -0.449 1.00 0.00 O ATOM 788 CB SER A 54 -2.006 -8.781 -2.691 1.00 0.00 C ATOM 789 OG SER A 54 -2.972 -9.749 -2.321 1.00 0.00 O ATOM 0 H SER A 54 -0.662 -6.775 -3.200 1.00 0.00 H new ATOM 0 HA SER A 54 -3.373 -7.135 -2.887 1.00 0.00 H new ATOM 0 HB2 SER A 54 -1.822 -8.838 -3.764 1.00 0.00 H new ATOM 0 HB3 SER A 54 -1.061 -8.997 -2.193 1.00 0.00 H new ATOM 0 HG SER A 54 -2.652 -10.642 -2.568 1.00 0.00 H new ATOM 795 N ALA A 55 -1.766 -7.393 -0.003 1.00 0.00 N ATOM 796 CA ALA A 55 -1.942 -7.340 1.443 1.00 0.00 C ATOM 797 C ALA A 55 -2.766 -6.124 1.852 1.00 0.00 C ATOM 798 O ALA A 55 -3.282 -6.057 2.968 1.00 0.00 O ATOM 799 CB ALA A 55 -0.590 -7.323 2.140 1.00 0.00 C ATOM 0 H ALA A 55 -0.798 -7.502 -0.306 1.00 0.00 H new ATOM 0 HA ALA A 55 -2.485 -8.234 1.750 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -0.738 -7.283 3.219 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -0.036 -8.226 1.882 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -0.026 -6.447 1.819 1.00 0.00 H new ATOM 805 N LEU A 56 -2.885 -5.163 0.942 1.00 0.00 N ATOM 806 CA LEU A 56 -3.646 -3.947 1.208 1.00 0.00 C ATOM 807 C LEU A 56 -5.091 -4.098 0.746 1.00 0.00 C ATOM 808 O LEU A 56 -6.026 -3.768 1.478 1.00 0.00 O ATOM 809 CB LEU A 56 -2.996 -2.752 0.508 1.00 0.00 C ATOM 810 CG LEU A 56 -1.501 -2.557 0.762 1.00 0.00 C ATOM 811 CD1 LEU A 56 -0.916 -1.563 -0.230 1.00 0.00 C ATOM 812 CD2 LEU A 56 -1.258 -2.094 2.191 1.00 0.00 C ATOM 0 H LEU A 56 -2.464 -5.202 0.014 1.00 0.00 H new ATOM 0 HA LEU A 56 -3.644 -3.774 2.284 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.151 -2.857 -0.566 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -3.518 -1.847 0.818 1.00 0.00 H new ATOM 0 HG LEU A 56 -1.001 -3.515 0.622 1.00 0.00 H new ATOM 0 HD11 LEU A 56 0.149 -1.437 -0.034 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -1.056 -1.936 -1.245 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -1.421 -0.603 -0.123 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -0.188 -1.961 2.353 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.771 -1.147 2.359 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.640 -2.842 2.886 1.00 0.00 H new ATOM 824 N LEU A 57 -5.269 -4.599 -0.471 1.00 0.00 N ATOM 825 CA LEU A 57 -6.601 -4.795 -1.031 1.00 0.00 C ATOM 826 C LEU A 57 -7.366 -5.863 -0.255 1.00 0.00 C ATOM 827 O LEU A 57 -8.569 -5.737 -0.029 1.00 0.00 O ATOM 828 CB LEU A 57 -6.503 -5.192 -2.505 1.00 0.00 C ATOM 829 CG LEU A 57 -6.088 -4.084 -3.473 1.00 0.00 C ATOM 830 CD1 LEU A 57 -4.576 -4.053 -3.632 1.00 0.00 C ATOM 831 CD2 LEU A 57 -6.764 -4.272 -4.823 1.00 0.00 C ATOM 0 H LEU A 57 -4.507 -4.877 -1.089 1.00 0.00 H new ATOM 0 HA LEU A 57 -7.144 -3.854 -0.950 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.788 -6.010 -2.593 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -7.472 -5.579 -2.821 1.00 0.00 H new ATOM 0 HG LEU A 57 -6.409 -3.128 -3.059 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.299 -3.258 -4.325 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.112 -3.868 -2.663 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.231 -5.011 -4.022 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -6.456 -3.474 -5.498 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -6.475 -5.235 -5.244 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.846 -4.242 -4.695 1.00 0.00 H new ATOM 843 N GLU A 58 -6.658 -6.912 0.152 1.00 0.00 N ATOM 844 CA GLU A 58 -7.271 -8.000 0.905 1.00 0.00 C ATOM 845 C GLU A 58 -8.309 -7.466 1.887 1.00 0.00 C ATOM 846 O GLU A 58 -9.421 -7.988 1.979 1.00 0.00 O ATOM 847 CB GLU A 58 -6.202 -8.794 1.658 1.00 0.00 C ATOM 848 CG GLU A 58 -5.495 -9.830 0.800 1.00 0.00 C ATOM 849 CD GLU A 58 -5.027 -11.030 1.601 1.00 0.00 C ATOM 850 OE1 GLU A 58 -4.220 -10.841 2.535 1.00 0.00 O ATOM 851 OE2 GLU A 58 -5.467 -12.157 1.293 1.00 0.00 O ATOM 0 H GLU A 58 -5.661 -7.031 -0.027 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.772 -8.660 0.197 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -5.462 -8.101 2.059 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -6.665 -9.294 2.509 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -6.169 -10.165 0.012 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -4.638 -9.367 0.311 1.00 0.00 H new