USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 307 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 44 SER OG : rot 40:sc= 0.0123 USER MOD Set 1.2: A 60 HIS : no HD1:sc= -1.34! C(o=-1.3!,f=-1!) USER MOD Set 2.1: A 32 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.00679) USER MOD Set 2.2: A 46 THR OG1 : rot 180:sc= -0.876 USER MOD Single : A 21 HIS : no HD1:sc= -1.51 K(o=-1.5,f=-3.7!) USER MOD Single : A 23 ASN : amide:sc= -0.433 K(o=-0.43,f=-1.5) USER MOD Single : A 26 ASN : amide:sc= -0.382 K(o=-0.38,f=-2.5!) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.109 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 ASN : amide:sc= -0.382 X(o=-0.38,f=-0.089) USER MOD Single : A 41 GLN : amide:sc= -0.0664 K(o=-0.066,f=-2.2) USER MOD Single : A 42 MET CE :methyl -173:sc= 0 (180deg=-0.049) USER MOD Single : A 43 MET CE :methyl 158:sc= -0.324 (180deg=-1.21) USER MOD Single : A 50 ASN : amide:sc= -7.09! C(o=-7.1!,f=-18!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 198 N ARG A 18 -9.939 10.895 5.735 1.00 0.00 N ATOM 199 CA ARG A 18 -9.067 9.862 6.279 1.00 0.00 C ATOM 200 C ARG A 18 -9.672 8.476 6.073 1.00 0.00 C ATOM 201 O ARG A 18 -9.603 7.621 6.956 1.00 0.00 O ATOM 202 CB ARG A 18 -8.820 10.106 7.769 1.00 0.00 C ATOM 203 CG ARG A 18 -7.617 10.992 8.050 1.00 0.00 C ATOM 204 CD ARG A 18 -7.490 11.305 9.532 1.00 0.00 C ATOM 205 NE ARG A 18 -6.804 10.240 10.260 1.00 0.00 N ATOM 206 CZ ARG A 18 -5.505 9.988 10.142 1.00 0.00 C ATOM 207 NH1 ARG A 18 -4.756 10.720 9.330 1.00 0.00 N ATOM 208 NH2 ARG A 18 -4.954 9.002 10.837 1.00 0.00 N ATOM 0 HA ARG A 18 -8.116 9.907 5.748 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -9.708 10.564 8.206 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -8.678 9.147 8.267 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.710 10.497 7.703 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.709 11.921 7.487 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.945 12.240 9.659 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -8.482 11.454 9.957 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.352 9.658 10.893 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.177 11.479 8.794 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.759 10.524 9.241 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.528 8.436 11.463 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.957 8.809 10.746 1.00 0.00 H new ATOM 222 N TRP A 19 -10.263 8.263 4.903 1.00 0.00 N ATOM 223 CA TRP A 19 -10.880 6.981 4.582 1.00 0.00 C ATOM 224 C TRP A 19 -10.698 6.644 3.106 1.00 0.00 C ATOM 225 O TRP A 19 -10.824 7.511 2.241 1.00 0.00 O ATOM 226 CB TRP A 19 -12.369 7.006 4.932 1.00 0.00 C ATOM 227 CG TRP A 19 -12.634 7.287 6.380 1.00 0.00 C ATOM 228 CD1 TRP A 19 -12.472 8.478 7.027 1.00 0.00 C ATOM 229 CD2 TRP A 19 -13.106 6.356 7.361 1.00 0.00 C ATOM 230 NE1 TRP A 19 -12.814 8.345 8.351 1.00 0.00 N ATOM 231 CE2 TRP A 19 -13.208 7.053 8.581 1.00 0.00 C ATOM 232 CE3 TRP A 19 -13.455 5.004 7.327 1.00 0.00 C ATOM 233 CZ2 TRP A 19 -13.642 6.440 9.753 1.00 0.00 C ATOM 234 CZ3 TRP A 19 -13.885 4.397 8.491 1.00 0.00 C ATOM 235 CH2 TRP A 19 -13.977 5.115 9.691 1.00 0.00 C ATOM 0 H TRP A 19 -10.328 8.960 4.162 1.00 0.00 H new ATOM 0 HA TRP A 19 -10.388 6.210 5.175 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -12.865 7.764 4.326 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -12.813 6.046 4.668 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -12.126 9.391 6.566 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -12.780 9.088 9.049 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -13.390 4.443 6.407 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -13.712 6.991 10.679 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -14.155 3.351 8.476 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -14.319 4.613 10.584 1.00 0.00 H new ATOM 246 N CYS A 20 -10.402 5.380 2.824 1.00 0.00 N ATOM 247 CA CYS A 20 -10.202 4.928 1.453 1.00 0.00 C ATOM 248 C CYS A 20 -11.471 4.282 0.902 1.00 0.00 C ATOM 249 O CYS A 20 -12.461 4.126 1.617 1.00 0.00 O ATOM 250 CB CYS A 20 -9.040 3.935 1.385 1.00 0.00 C ATOM 251 SG CYS A 20 -7.460 4.596 2.004 1.00 0.00 S ATOM 0 H CYS A 20 -10.295 4.650 3.528 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.963 5.798 0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.301 3.047 1.961 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.908 3.617 0.351 1.00 0.00 H new ATOM 256 N HIS A 21 -11.433 3.909 -0.373 1.00 0.00 N ATOM 257 CA HIS A 21 -12.579 3.279 -1.019 1.00 0.00 C ATOM 258 C HIS A 21 -12.188 2.705 -2.378 1.00 0.00 C ATOM 259 O HIS A 21 -11.733 3.431 -3.262 1.00 0.00 O ATOM 260 CB HIS A 21 -13.715 4.288 -1.187 1.00 0.00 C ATOM 261 CG HIS A 21 -15.001 3.672 -1.645 1.00 0.00 C ATOM 262 ND1 HIS A 21 -15.062 2.686 -2.608 1.00 0.00 N ATOM 263 CD2 HIS A 21 -16.279 3.906 -1.267 1.00 0.00 C ATOM 264 CE1 HIS A 21 -16.322 2.342 -2.802 1.00 0.00 C ATOM 265 NE2 HIS A 21 -17.081 3.066 -2.000 1.00 0.00 N ATOM 0 H HIS A 21 -10.622 4.032 -0.979 1.00 0.00 H new ATOM 0 HA HIS A 21 -12.920 2.462 -0.383 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -13.883 4.795 -0.237 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -13.410 5.049 -1.905 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -16.607 4.620 -0.527 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -16.672 1.595 -3.499 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -18.097 3.010 -1.935 1.00 0.00 H new ATOM 274 N ASP A 22 -12.368 1.398 -2.536 1.00 0.00 N ATOM 275 CA ASP A 22 -12.035 0.727 -3.787 1.00 0.00 C ATOM 276 C ASP A 22 -13.269 0.070 -4.397 1.00 0.00 C ATOM 277 O ASP A 22 -13.649 0.371 -5.528 1.00 0.00 O ATOM 278 CB ASP A 22 -10.947 -0.323 -3.553 1.00 0.00 C ATOM 279 CG ASP A 22 -10.518 -1.008 -4.836 1.00 0.00 C ATOM 280 OD1 ASP A 22 -11.154 -2.015 -5.211 1.00 0.00 O ATOM 281 OD2 ASP A 22 -9.546 -0.539 -5.463 1.00 0.00 O ATOM 0 H ASP A 22 -12.742 0.783 -1.814 1.00 0.00 H new ATOM 0 HA ASP A 22 -11.662 1.477 -4.485 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.081 0.152 -3.091 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.313 -1.071 -2.850 1.00 0.00 H new ATOM 286 N ASN A 23 -13.890 -0.828 -3.640 1.00 0.00 N ATOM 287 CA ASN A 23 -15.081 -1.529 -4.107 1.00 0.00 C ATOM 288 C ASN A 23 -16.322 -1.049 -3.360 1.00 0.00 C ATOM 289 O ASN A 23 -17.314 -0.655 -3.972 1.00 0.00 O ATOM 290 CB ASN A 23 -14.914 -3.039 -3.926 1.00 0.00 C ATOM 291 CG ASN A 23 -13.715 -3.582 -4.678 1.00 0.00 C ATOM 292 OD1 ASN A 23 -13.428 -3.160 -5.798 1.00 0.00 O ATOM 293 ND2 ASN A 23 -13.009 -4.525 -4.064 1.00 0.00 N ATOM 0 H ASN A 23 -13.589 -1.088 -2.701 1.00 0.00 H new ATOM 0 HA ASN A 23 -15.209 -1.310 -5.167 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -14.807 -3.265 -2.865 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -15.816 -3.545 -4.271 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.192 -4.930 -4.521 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.284 -4.844 -3.135 1.00 0.00 H new ATOM 300 N GLY A 24 -16.258 -1.086 -2.033 1.00 0.00 N ATOM 301 CA GLY A 24 -17.382 -0.653 -1.223 1.00 0.00 C ATOM 302 C GLY A 24 -17.178 -0.934 0.252 1.00 0.00 C ATOM 303 O GLY A 24 -18.124 -1.272 0.964 1.00 0.00 O ATOM 0 H GLY A 24 -15.448 -1.408 -1.504 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.539 0.416 -1.367 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.286 -1.157 -1.564 1.00 0.00 H new ATOM 307 N VAL A 25 -15.939 -0.797 0.713 1.00 0.00 N ATOM 308 CA VAL A 25 -15.612 -1.040 2.113 1.00 0.00 C ATOM 309 C VAL A 25 -14.773 0.096 2.686 1.00 0.00 C ATOM 310 O VAL A 25 -13.834 0.570 2.049 1.00 0.00 O ATOM 311 CB VAL A 25 -14.850 -2.367 2.290 1.00 0.00 C ATOM 312 CG1 VAL A 25 -14.462 -2.570 3.746 1.00 0.00 C ATOM 313 CG2 VAL A 25 -15.687 -3.533 1.785 1.00 0.00 C ATOM 0 H VAL A 25 -15.145 -0.519 0.137 1.00 0.00 H new ATOM 0 HA VAL A 25 -16.557 -1.098 2.653 1.00 0.00 H new ATOM 0 HB VAL A 25 -13.936 -2.323 1.698 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -13.925 -3.512 3.851 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -13.822 -1.749 4.070 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -15.361 -2.594 4.362 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -15.133 -4.463 1.918 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -16.619 -3.582 2.348 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -15.909 -3.391 0.727 1.00 0.00 H new ATOM 323 N ASN A 26 -15.118 0.527 3.895 1.00 0.00 N ATOM 324 CA ASN A 26 -14.396 1.609 4.556 1.00 0.00 C ATOM 325 C ASN A 26 -13.141 1.083 5.246 1.00 0.00 C ATOM 326 O ASN A 26 -13.217 0.465 6.308 1.00 0.00 O ATOM 327 CB ASN A 26 -15.299 2.304 5.577 1.00 0.00 C ATOM 328 CG ASN A 26 -16.179 1.326 6.332 1.00 0.00 C ATOM 329 OD1 ASN A 26 -15.848 0.147 6.458 1.00 0.00 O ATOM 330 ND2 ASN A 26 -17.306 1.812 6.838 1.00 0.00 N ATOM 0 H ASN A 26 -15.893 0.144 4.437 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.097 2.330 3.796 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.683 2.856 6.286 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.927 3.033 5.065 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -17.938 1.201 7.356 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -17.540 2.796 6.709 1.00 0.00 H new ATOM 337 N TYR A 27 -11.989 1.332 4.635 1.00 0.00 N ATOM 338 CA TYR A 27 -10.717 0.883 5.189 1.00 0.00 C ATOM 339 C TYR A 27 -10.063 1.985 6.016 1.00 0.00 C ATOM 340 O TYR A 27 -10.092 3.158 5.643 1.00 0.00 O ATOM 341 CB TYR A 27 -9.774 0.444 4.066 1.00 0.00 C ATOM 342 CG TYR A 27 -10.466 -0.316 2.957 1.00 0.00 C ATOM 343 CD1 TYR A 27 -10.932 -1.608 3.160 1.00 0.00 C ATOM 344 CD2 TYR A 27 -10.653 0.260 1.706 1.00 0.00 C ATOM 345 CE1 TYR A 27 -11.564 -2.307 2.149 1.00 0.00 C ATOM 346 CE2 TYR A 27 -11.284 -0.431 0.690 1.00 0.00 C ATOM 347 CZ TYR A 27 -11.737 -1.714 0.916 1.00 0.00 C ATOM 348 OH TYR A 27 -12.367 -2.405 -0.093 1.00 0.00 O ATOM 0 H TYR A 27 -11.909 1.842 3.756 1.00 0.00 H new ATOM 0 HA TYR A 27 -10.914 0.033 5.842 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.290 1.325 3.644 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -8.987 -0.181 4.487 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.798 -2.075 4.125 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.299 1.264 1.525 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.920 -3.312 2.324 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.422 0.031 -0.276 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.409 -1.845 -0.896 1.00 0.00 H new ATOM 358 N LYS A 28 -9.472 1.599 7.142 1.00 0.00 N ATOM 359 CA LYS A 28 -8.808 2.552 8.024 1.00 0.00 C ATOM 360 C LYS A 28 -7.321 2.647 7.700 1.00 0.00 C ATOM 361 O LYS A 28 -6.697 1.660 7.310 1.00 0.00 O ATOM 362 CB LYS A 28 -8.998 2.142 9.486 1.00 0.00 C ATOM 363 CG LYS A 28 -10.301 2.633 10.092 1.00 0.00 C ATOM 364 CD LYS A 28 -10.224 4.105 10.461 1.00 0.00 C ATOM 365 CE LYS A 28 -9.667 4.300 11.863 1.00 0.00 C ATOM 366 NZ LYS A 28 -9.886 5.687 12.358 1.00 0.00 N ATOM 0 H LYS A 28 -9.439 0.632 7.465 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.259 3.532 7.866 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.961 1.055 9.557 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.165 2.528 10.074 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.115 2.477 9.384 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.534 2.046 10.980 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.594 4.629 9.742 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.217 4.549 10.398 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.140 3.592 12.544 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.600 4.078 11.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.493 5.780 13.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.413 6.361 11.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.906 5.890 12.381 1.00 0.00 H new ATOM 380 N ILE A 29 -6.760 3.840 7.866 1.00 0.00 N ATOM 381 CA ILE A 29 -5.345 4.063 7.593 1.00 0.00 C ATOM 382 C ILE A 29 -4.489 2.953 8.193 1.00 0.00 C ATOM 383 O ILE A 29 -4.433 2.785 9.410 1.00 0.00 O ATOM 384 CB ILE A 29 -4.871 5.418 8.149 1.00 0.00 C ATOM 385 CG1 ILE A 29 -5.679 6.560 7.529 1.00 0.00 C ATOM 386 CG2 ILE A 29 -3.385 5.609 7.885 1.00 0.00 C ATOM 387 CD1 ILE A 29 -5.581 6.619 6.020 1.00 0.00 C ATOM 0 H ILE A 29 -7.263 4.667 8.188 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.229 4.064 6.509 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.033 5.428 9.227 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.726 6.450 7.813 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.334 7.506 7.945 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.065 6.572 8.284 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.824 4.811 8.370 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.200 5.582 6.811 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.178 7.452 5.649 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.540 6.760 5.728 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.954 5.687 5.594 1.00 0.00 H new ATOM 399 N GLY A 30 -3.819 2.196 7.328 1.00 0.00 N ATOM 400 CA GLY A 30 -2.973 1.112 7.790 1.00 0.00 C ATOM 401 C GLY A 30 -3.588 -0.251 7.542 1.00 0.00 C ATOM 402 O GLY A 30 -2.884 -1.205 7.214 1.00 0.00 O ATOM 0 H GLY A 30 -3.848 2.315 6.315 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.008 1.169 7.286 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.783 1.233 8.857 1.00 0.00 H new ATOM 406 N GLU A 31 -4.905 -0.342 7.701 1.00 0.00 N ATOM 407 CA GLU A 31 -5.613 -1.599 7.494 1.00 0.00 C ATOM 408 C GLU A 31 -5.235 -2.223 6.154 1.00 0.00 C ATOM 409 O GLU A 31 -4.513 -1.622 5.358 1.00 0.00 O ATOM 410 CB GLU A 31 -7.125 -1.374 7.556 1.00 0.00 C ATOM 411 CG GLU A 31 -7.675 -1.317 8.971 1.00 0.00 C ATOM 412 CD GLU A 31 -7.385 -2.578 9.761 1.00 0.00 C ATOM 413 OE1 GLU A 31 -7.924 -3.644 9.398 1.00 0.00 O ATOM 414 OE2 GLU A 31 -6.618 -2.498 10.744 1.00 0.00 O ATOM 0 H GLU A 31 -5.502 0.439 7.972 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.322 -2.285 8.289 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.366 -0.443 7.044 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.626 -2.176 7.013 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.244 -0.461 9.490 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.752 -1.157 8.932 1.00 0.00 H new ATOM 421 N LYS A 32 -5.726 -3.433 5.911 1.00 0.00 N ATOM 422 CA LYS A 32 -5.442 -4.140 4.668 1.00 0.00 C ATOM 423 C LYS A 32 -6.625 -5.010 4.254 1.00 0.00 C ATOM 424 O LYS A 32 -7.441 -5.402 5.088 1.00 0.00 O ATOM 425 CB LYS A 32 -4.189 -5.005 4.825 1.00 0.00 C ATOM 426 CG LYS A 32 -2.929 -4.206 5.109 1.00 0.00 C ATOM 427 CD LYS A 32 -1.876 -5.053 5.803 1.00 0.00 C ATOM 428 CE LYS A 32 -0.944 -4.200 6.651 1.00 0.00 C ATOM 429 NZ LYS A 32 -0.096 -3.306 5.814 1.00 0.00 N ATOM 0 H LYS A 32 -6.324 -3.945 6.560 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.269 -3.398 3.888 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.348 -5.716 5.635 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.043 -5.586 3.915 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.526 -3.816 4.174 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.175 -3.347 5.733 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.363 -5.797 6.433 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.296 -5.597 5.058 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.532 -3.599 7.344 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.306 -4.847 7.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.688 -2.934 6.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.287 -3.843 5.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.670 -2.515 5.459 1.00 0.00 H new ATOM 443 N TRP A 33 -6.709 -5.308 2.963 1.00 0.00 N ATOM 444 CA TRP A 33 -7.792 -6.133 2.439 1.00 0.00 C ATOM 445 C TRP A 33 -7.375 -6.821 1.144 1.00 0.00 C ATOM 446 O TRP A 33 -6.271 -6.605 0.644 1.00 0.00 O ATOM 447 CB TRP A 33 -9.040 -5.281 2.199 1.00 0.00 C ATOM 448 CG TRP A 33 -8.904 -4.343 1.038 1.00 0.00 C ATOM 449 CD1 TRP A 33 -9.266 -4.583 -0.257 1.00 0.00 C ATOM 450 CD2 TRP A 33 -8.366 -3.016 1.067 1.00 0.00 C ATOM 451 NE1 TRP A 33 -8.985 -3.485 -1.035 1.00 0.00 N ATOM 452 CE2 TRP A 33 -8.434 -2.510 -0.246 1.00 0.00 C ATOM 453 CE3 TRP A 33 -7.836 -2.206 2.074 1.00 0.00 C ATOM 454 CZ2 TRP A 33 -7.990 -1.232 -0.575 1.00 0.00 C ATOM 455 CZ3 TRP A 33 -7.395 -0.938 1.746 1.00 0.00 C ATOM 456 CH2 TRP A 33 -7.475 -0.461 0.431 1.00 0.00 C ATOM 0 H TRP A 33 -6.041 -4.991 2.260 1.00 0.00 H new ATOM 0 HA TRP A 33 -8.021 -6.900 3.179 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -9.893 -5.938 2.028 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -9.257 -4.705 3.099 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.708 -5.500 -0.617 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -9.159 -3.409 -2.037 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -7.772 -2.564 3.091 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -8.050 -0.863 -1.588 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.982 -0.304 2.516 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -7.123 0.535 0.207 1.00 0.00 H new ATOM 467 N ASP A 34 -8.263 -7.650 0.606 1.00 0.00 N ATOM 468 CA ASP A 34 -7.986 -8.369 -0.632 1.00 0.00 C ATOM 469 C ASP A 34 -9.106 -8.155 -1.646 1.00 0.00 C ATOM 470 O ASP A 34 -10.286 -8.173 -1.296 1.00 0.00 O ATOM 471 CB ASP A 34 -7.813 -9.862 -0.352 1.00 0.00 C ATOM 472 CG ASP A 34 -8.899 -10.411 0.554 1.00 0.00 C ATOM 473 OD1 ASP A 34 -10.079 -10.390 0.145 1.00 0.00 O ATOM 474 OD2 ASP A 34 -8.568 -10.861 1.670 1.00 0.00 O ATOM 0 H ASP A 34 -9.181 -7.841 1.008 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.060 -7.977 -1.052 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.820 -10.409 -1.295 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.840 -10.032 0.108 1.00 0.00 H new ATOM 479 N ARG A 35 -8.727 -7.952 -2.904 1.00 0.00 N ATOM 480 CA ARG A 35 -9.698 -7.732 -3.968 1.00 0.00 C ATOM 481 C ARG A 35 -9.275 -8.449 -5.247 1.00 0.00 C ATOM 482 O ARG A 35 -8.234 -9.104 -5.286 1.00 0.00 O ATOM 483 CB ARG A 35 -9.860 -6.235 -4.239 1.00 0.00 C ATOM 484 CG ARG A 35 -8.558 -5.456 -4.149 1.00 0.00 C ATOM 485 CD ARG A 35 -7.796 -5.490 -5.464 1.00 0.00 C ATOM 486 NE ARG A 35 -8.556 -4.885 -6.554 1.00 0.00 N ATOM 487 CZ ARG A 35 -7.998 -4.381 -7.649 1.00 0.00 C ATOM 488 NH1 ARG A 35 -6.681 -4.411 -7.799 1.00 0.00 N ATOM 489 NH2 ARG A 35 -8.757 -3.847 -8.597 1.00 0.00 N ATOM 0 H ARG A 35 -7.754 -7.935 -3.211 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.655 -8.140 -3.642 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -10.288 -6.098 -5.232 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -10.572 -5.820 -3.526 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.770 -4.422 -3.877 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.937 -5.874 -3.357 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.849 -4.964 -5.347 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.558 -6.523 -5.718 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.572 -4.847 -6.470 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.094 -4.822 -7.073 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.255 -4.023 -8.641 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.771 -3.823 -8.486 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.327 -3.460 -9.437 1.00 0.00 H new ATOM 503 N GLN A 36 -10.090 -8.319 -6.289 1.00 0.00 N ATOM 504 CA GLN A 36 -9.800 -8.956 -7.569 1.00 0.00 C ATOM 505 C GLN A 36 -8.429 -8.535 -8.087 1.00 0.00 C ATOM 506 O GLN A 36 -7.872 -7.528 -7.654 1.00 0.00 O ATOM 507 CB GLN A 36 -10.877 -8.601 -8.595 1.00 0.00 C ATOM 508 CG GLN A 36 -11.104 -9.683 -9.638 1.00 0.00 C ATOM 509 CD GLN A 36 -12.341 -9.434 -10.478 1.00 0.00 C ATOM 510 OE1 GLN A 36 -12.329 -8.608 -11.392 1.00 0.00 O ATOM 511 NE2 GLN A 36 -13.418 -10.149 -10.173 1.00 0.00 N ATOM 0 H GLN A 36 -10.955 -7.779 -6.272 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.795 -10.035 -7.417 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.815 -8.408 -8.073 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -10.597 -7.676 -9.098 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -10.233 -9.742 -10.290 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -11.196 -10.648 -9.140 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -13.383 -10.822 -9.408 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -14.280 -10.025 -10.704 1.00 0.00 H new ATOM 520 N GLY A 37 -7.889 -9.315 -9.019 1.00 0.00 N ATOM 521 CA GLY A 37 -6.587 -9.008 -9.582 1.00 0.00 C ATOM 522 C GLY A 37 -6.536 -9.227 -11.081 1.00 0.00 C ATOM 523 O GLY A 37 -7.382 -8.720 -11.817 1.00 0.00 O ATOM 0 H GLY A 37 -8.330 -10.154 -9.394 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.335 -7.971 -9.361 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.831 -9.629 -9.101 1.00 0.00 H new ATOM 527 N GLU A 38 -5.541 -9.984 -11.533 1.00 0.00 N ATOM 528 CA GLU A 38 -5.383 -10.267 -12.955 1.00 0.00 C ATOM 529 C GLU A 38 -5.697 -11.729 -13.257 1.00 0.00 C ATOM 530 O GLU A 38 -5.230 -12.631 -12.563 1.00 0.00 O ATOM 531 CB GLU A 38 -3.959 -9.936 -13.408 1.00 0.00 C ATOM 532 CG GLU A 38 -3.783 -9.944 -14.917 1.00 0.00 C ATOM 533 CD GLU A 38 -2.579 -9.141 -15.368 1.00 0.00 C ATOM 534 OE1 GLU A 38 -1.440 -9.587 -15.117 1.00 0.00 O ATOM 535 OE2 GLU A 38 -2.775 -8.067 -15.974 1.00 0.00 O ATOM 0 H GLU A 38 -4.833 -10.412 -10.936 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.087 -9.641 -13.504 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.684 -8.954 -13.024 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.270 -10.656 -12.966 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.679 -10.973 -15.261 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.680 -9.541 -15.386 1.00 0.00 H new ATOM 542 N ASN A 39 -6.493 -11.954 -14.297 1.00 0.00 N ATOM 543 CA ASN A 39 -6.872 -13.306 -14.691 1.00 0.00 C ATOM 544 C ASN A 39 -7.655 -13.998 -13.579 1.00 0.00 C ATOM 545 O ASN A 39 -7.526 -15.204 -13.372 1.00 0.00 O ATOM 546 CB ASN A 39 -5.628 -14.125 -15.040 1.00 0.00 C ATOM 547 CG ASN A 39 -4.808 -13.488 -16.146 1.00 0.00 C ATOM 548 OD1 ASN A 39 -5.344 -13.086 -17.178 1.00 0.00 O ATOM 549 ND2 ASN A 39 -3.500 -13.394 -15.932 1.00 0.00 N ATOM 0 H ASN A 39 -6.888 -11.218 -14.882 1.00 0.00 H new ATOM 0 HA ASN A 39 -7.511 -13.235 -15.571 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -5.008 -14.237 -14.150 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.930 -15.127 -15.346 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.896 -12.975 -16.639 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.100 -13.741 -15.061 1.00 0.00 H new ATOM 556 N GLY A 40 -8.467 -13.225 -12.865 1.00 0.00 N ATOM 557 CA GLY A 40 -9.259 -13.780 -11.783 1.00 0.00 C ATOM 558 C GLY A 40 -8.418 -14.140 -10.574 1.00 0.00 C ATOM 559 O GLY A 40 -8.648 -15.165 -9.933 1.00 0.00 O ATOM 0 H GLY A 40 -8.591 -12.224 -13.017 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -10.022 -13.060 -11.489 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -9.780 -14.670 -12.137 1.00 0.00 H new ATOM 563 N GLN A 41 -7.439 -13.296 -10.264 1.00 0.00 N ATOM 564 CA GLN A 41 -6.559 -13.532 -9.126 1.00 0.00 C ATOM 565 C GLN A 41 -6.912 -12.609 -7.964 1.00 0.00 C ATOM 566 O GLN A 41 -7.607 -11.609 -8.142 1.00 0.00 O ATOM 567 CB GLN A 41 -5.099 -13.325 -9.531 1.00 0.00 C ATOM 568 CG GLN A 41 -4.453 -14.562 -10.134 1.00 0.00 C ATOM 569 CD GLN A 41 -4.175 -15.637 -9.101 1.00 0.00 C ATOM 570 OE1 GLN A 41 -4.376 -15.430 -7.904 1.00 0.00 O ATOM 571 NE2 GLN A 41 -3.709 -16.792 -9.560 1.00 0.00 N ATOM 0 H GLN A 41 -7.235 -12.443 -10.785 1.00 0.00 H new ATOM 0 HA GLN A 41 -6.696 -14.564 -8.802 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -5.043 -12.509 -10.251 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -4.528 -13.018 -8.655 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -5.105 -14.967 -10.908 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.519 -14.280 -10.619 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -3.558 -16.919 -10.561 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -3.502 -17.552 -8.912 1.00 0.00 H new ATOM 580 N MET A 42 -6.430 -12.953 -6.774 1.00 0.00 N ATOM 581 CA MET A 42 -6.695 -12.154 -5.583 1.00 0.00 C ATOM 582 C MET A 42 -5.458 -11.360 -5.175 1.00 0.00 C ATOM 583 O MET A 42 -4.376 -11.921 -5.009 1.00 0.00 O ATOM 584 CB MET A 42 -7.141 -13.054 -4.428 1.00 0.00 C ATOM 585 CG MET A 42 -8.580 -13.529 -4.549 1.00 0.00 C ATOM 586 SD MET A 42 -9.358 -13.805 -2.946 1.00 0.00 S ATOM 587 CE MET A 42 -10.105 -12.204 -2.652 1.00 0.00 C ATOM 0 H MET A 42 -5.854 -13.779 -6.609 1.00 0.00 H new ATOM 0 HA MET A 42 -7.495 -11.452 -5.817 1.00 0.00 H new ATOM 0 HB2 MET A 42 -6.483 -13.922 -4.380 1.00 0.00 H new ATOM 0 HB3 MET A 42 -7.023 -12.512 -3.490 1.00 0.00 H new ATOM 0 HG2 MET A 42 -9.157 -12.790 -5.106 1.00 0.00 H new ATOM 0 HG3 MET A 42 -8.606 -14.454 -5.125 1.00 0.00 H new ATOM 0 HE1 MET A 42 -10.518 -12.175 -1.644 1.00 0.00 H new ATOM 0 HE2 MET A 42 -9.350 -11.425 -2.757 1.00 0.00 H new ATOM 0 HE3 MET A 42 -10.902 -12.036 -3.376 1.00 0.00 H new ATOM 597 N MET A 43 -5.627 -10.051 -5.016 1.00 0.00 N ATOM 598 CA MET A 43 -4.524 -9.181 -4.627 1.00 0.00 C ATOM 599 C MET A 43 -4.810 -8.506 -3.289 1.00 0.00 C ATOM 600 O MET A 43 -5.966 -8.298 -2.923 1.00 0.00 O ATOM 601 CB MET A 43 -4.278 -8.121 -5.703 1.00 0.00 C ATOM 602 CG MET A 43 -4.062 -8.704 -7.091 1.00 0.00 C ATOM 603 SD MET A 43 -3.781 -7.435 -8.341 1.00 0.00 S ATOM 604 CE MET A 43 -2.510 -6.453 -7.547 1.00 0.00 C ATOM 0 H MET A 43 -6.517 -9.570 -5.151 1.00 0.00 H new ATOM 0 HA MET A 43 -3.630 -9.795 -4.521 1.00 0.00 H new ATOM 0 HB2 MET A 43 -5.129 -7.440 -5.732 1.00 0.00 H new ATOM 0 HB3 MET A 43 -3.405 -7.529 -5.426 1.00 0.00 H new ATOM 0 HG2 MET A 43 -3.208 -9.381 -7.068 1.00 0.00 H new ATOM 0 HG3 MET A 43 -4.932 -9.298 -7.371 1.00 0.00 H new ATOM 0 HE1 MET A 43 -1.960 -5.891 -8.302 1.00 0.00 H new ATOM 0 HE2 MET A 43 -2.972 -5.760 -6.844 1.00 0.00 H new ATOM 0 HE3 MET A 43 -1.824 -7.110 -7.012 1.00 0.00 H new ATOM 614 N SER A 44 -3.749 -8.166 -2.564 1.00 0.00 N ATOM 615 CA SER A 44 -3.886 -7.518 -1.265 1.00 0.00 C ATOM 616 C SER A 44 -3.478 -6.050 -1.344 1.00 0.00 C ATOM 617 O SER A 44 -2.361 -5.725 -1.746 1.00 0.00 O ATOM 618 CB SER A 44 -3.035 -8.240 -0.219 1.00 0.00 C ATOM 619 OG SER A 44 -1.759 -8.571 -0.740 1.00 0.00 O ATOM 0 H SER A 44 -2.785 -8.329 -2.854 1.00 0.00 H new ATOM 0 HA SER A 44 -4.934 -7.570 -0.969 1.00 0.00 H new ATOM 0 HB2 SER A 44 -2.919 -7.606 0.660 1.00 0.00 H new ATOM 0 HB3 SER A 44 -3.545 -9.147 0.106 1.00 0.00 H new ATOM 0 HG SER A 44 -1.432 -7.834 -1.297 1.00 0.00 H new ATOM 625 N CYS A 45 -4.393 -5.167 -0.957 1.00 0.00 N ATOM 626 CA CYS A 45 -4.131 -3.733 -0.984 1.00 0.00 C ATOM 627 C CYS A 45 -4.053 -3.168 0.432 1.00 0.00 C ATOM 628 O CYS A 45 -4.565 -3.765 1.380 1.00 0.00 O ATOM 629 CB CYS A 45 -5.223 -3.009 -1.774 1.00 0.00 C ATOM 630 SG CYS A 45 -4.656 -1.489 -2.603 1.00 0.00 S ATOM 0 H CYS A 45 -5.322 -5.420 -0.621 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.171 -3.573 -1.474 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.627 -3.690 -2.523 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.040 -2.758 -1.098 1.00 0.00 H new ATOM 635 N THR A 46 -3.410 -2.013 0.567 1.00 0.00 N ATOM 636 CA THR A 46 -3.264 -1.367 1.866 1.00 0.00 C ATOM 637 C THR A 46 -3.699 0.093 1.806 1.00 0.00 C ATOM 638 O THR A 46 -3.544 0.756 0.780 1.00 0.00 O ATOM 639 CB THR A 46 -1.809 -1.438 2.368 1.00 0.00 C ATOM 640 OG1 THR A 46 -1.403 -2.804 2.503 1.00 0.00 O ATOM 641 CG2 THR A 46 -1.663 -0.725 3.704 1.00 0.00 C ATOM 0 H THR A 46 -2.982 -1.505 -0.207 1.00 0.00 H new ATOM 0 HA THR A 46 -3.907 -1.906 2.562 1.00 0.00 H new ATOM 0 HB THR A 46 -1.171 -0.941 1.637 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.477 -2.840 2.821 1.00 0.00 H new ATOM 0 HG21 THR A 46 -0.628 -0.788 4.039 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.944 0.322 3.590 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.312 -1.197 4.441 1.00 0.00 H new ATOM 649 N CYS A 47 -4.243 0.589 2.912 1.00 0.00 N ATOM 650 CA CYS A 47 -4.700 1.971 2.986 1.00 0.00 C ATOM 651 C CYS A 47 -3.557 2.902 3.380 1.00 0.00 C ATOM 652 O CYS A 47 -3.250 3.060 4.562 1.00 0.00 O ATOM 653 CB CYS A 47 -5.846 2.098 3.992 1.00 0.00 C ATOM 654 SG CYS A 47 -6.897 3.565 3.741 1.00 0.00 S ATOM 0 H CYS A 47 -4.378 0.054 3.770 1.00 0.00 H new ATOM 0 HA CYS A 47 -5.058 2.262 1.999 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.468 1.205 3.933 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.430 2.131 4.999 1.00 0.00 H new ATOM 659 N LEU A 48 -2.931 3.516 2.382 1.00 0.00 N ATOM 660 CA LEU A 48 -1.822 4.432 2.624 1.00 0.00 C ATOM 661 C LEU A 48 -2.311 5.718 3.283 1.00 0.00 C ATOM 662 O LEU A 48 -1.918 6.042 4.403 1.00 0.00 O ATOM 663 CB LEU A 48 -1.109 4.759 1.310 1.00 0.00 C ATOM 664 CG LEU A 48 -0.620 3.560 0.497 1.00 0.00 C ATOM 665 CD1 LEU A 48 -0.155 4.004 -0.882 1.00 0.00 C ATOM 666 CD2 LEU A 48 0.500 2.838 1.232 1.00 0.00 C ATOM 0 H LEU A 48 -3.172 3.396 1.398 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.121 3.943 3.300 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.787 5.343 0.687 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.253 5.395 1.533 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.452 2.867 0.372 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.189 3.137 -1.446 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.983 4.476 -1.411 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.662 4.718 -0.778 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.836 1.987 0.639 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.333 3.523 1.388 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.134 2.486 2.197 1.00 0.00 H new ATOM 678 N GLY A 49 -3.173 6.447 2.580 1.00 0.00 N ATOM 679 CA GLY A 49 -3.703 7.688 3.114 1.00 0.00 C ATOM 680 C GLY A 49 -2.892 8.895 2.689 1.00 0.00 C ATOM 681 O GLY A 49 -2.440 9.674 3.528 1.00 0.00 O ATOM 0 H GLY A 49 -3.513 6.200 1.651 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.734 7.812 2.782 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.723 7.632 4.202 1.00 0.00 H new ATOM 685 N ASN A 50 -2.705 9.051 1.382 1.00 0.00 N ATOM 686 CA ASN A 50 -1.940 10.172 0.848 1.00 0.00 C ATOM 687 C ASN A 50 -2.774 10.975 -0.145 1.00 0.00 C ATOM 688 O ASN A 50 -2.774 12.205 -0.120 1.00 0.00 O ATOM 689 CB ASN A 50 -0.664 9.668 0.169 1.00 0.00 C ATOM 690 CG ASN A 50 -0.954 8.698 -0.960 1.00 0.00 C ATOM 691 OD1 ASN A 50 -1.461 9.087 -2.012 1.00 0.00 O ATOM 692 ND2 ASN A 50 -0.634 7.427 -0.746 1.00 0.00 N ATOM 0 H ASN A 50 -3.073 8.416 0.674 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.669 10.824 1.679 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.103 10.518 -0.221 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.030 9.180 0.909 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -0.807 6.729 -1.469 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -0.215 7.149 0.142 1.00 0.00 H new ATOM 699 N GLY A 51 -3.485 10.270 -1.020 1.00 0.00 N ATOM 700 CA GLY A 51 -4.314 10.934 -2.009 1.00 0.00 C ATOM 701 C GLY A 51 -5.793 10.695 -1.780 1.00 0.00 C ATOM 702 O GLY A 51 -6.338 9.676 -2.205 1.00 0.00 O ATOM 0 H GLY A 51 -3.502 9.251 -1.061 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.114 12.005 -1.986 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.042 10.580 -3.003 1.00 0.00 H new ATOM 706 N LYS A 52 -6.445 11.635 -1.105 1.00 0.00 N ATOM 707 CA LYS A 52 -7.870 11.523 -0.819 1.00 0.00 C ATOM 708 C LYS A 52 -8.265 10.069 -0.582 1.00 0.00 C ATOM 709 O LYS A 52 -9.339 9.632 -0.994 1.00 0.00 O ATOM 710 CB LYS A 52 -8.690 12.103 -1.973 1.00 0.00 C ATOM 711 CG LYS A 52 -8.530 11.340 -3.277 1.00 0.00 C ATOM 712 CD LYS A 52 -9.022 12.153 -4.463 1.00 0.00 C ATOM 713 CE LYS A 52 -8.024 13.234 -4.849 1.00 0.00 C ATOM 714 NZ LYS A 52 -8.552 14.116 -5.927 1.00 0.00 N ATOM 0 H LYS A 52 -6.009 12.484 -0.745 1.00 0.00 H new ATOM 0 HA LYS A 52 -8.078 12.090 0.088 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.743 12.109 -1.692 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -8.396 13.141 -2.131 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.481 11.082 -3.422 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -9.084 10.403 -3.222 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -9.192 11.492 -5.313 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -9.980 12.611 -4.219 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -7.783 13.836 -3.973 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -7.096 12.769 -5.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -7.843 14.840 -6.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.758 13.546 -6.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -9.424 14.579 -5.601 1.00 0.00 H new ATOM 728 N GLY A 53 -7.390 9.324 0.087 1.00 0.00 N ATOM 729 CA GLY A 53 -7.666 7.927 0.368 1.00 0.00 C ATOM 730 C GLY A 53 -6.927 6.990 -0.566 1.00 0.00 C ATOM 731 O GLY A 53 -7.421 5.911 -0.892 1.00 0.00 O ATOM 0 H GLY A 53 -6.495 9.663 0.439 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -7.385 7.705 1.397 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -8.738 7.748 0.284 1.00 0.00 H new ATOM 735 N GLU A 54 -5.740 7.404 -1.000 1.00 0.00 N ATOM 736 CA GLU A 54 -4.934 6.594 -1.905 1.00 0.00 C ATOM 737 C GLU A 54 -4.612 5.238 -1.282 1.00 0.00 C ATOM 738 O GLU A 54 -4.506 5.113 -0.061 1.00 0.00 O ATOM 739 CB GLU A 54 -3.637 7.324 -2.261 1.00 0.00 C ATOM 740 CG GLU A 54 -2.802 6.607 -3.309 1.00 0.00 C ATOM 741 CD GLU A 54 -1.899 7.550 -4.080 1.00 0.00 C ATOM 742 OE1 GLU A 54 -2.378 8.629 -4.487 1.00 0.00 O ATOM 743 OE2 GLU A 54 -0.714 7.209 -4.277 1.00 0.00 O ATOM 0 H GLU A 54 -5.316 8.295 -0.739 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.511 6.429 -2.815 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.880 8.323 -2.624 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -3.041 7.449 -1.357 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.194 5.843 -2.824 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.464 6.093 -4.006 1.00 0.00 H new ATOM 750 N PHE A 55 -4.458 4.226 -2.128 1.00 0.00 N ATOM 751 CA PHE A 55 -4.150 2.879 -1.662 1.00 0.00 C ATOM 752 C PHE A 55 -3.186 2.180 -2.616 1.00 0.00 C ATOM 753 O PHE A 55 -3.267 2.349 -3.833 1.00 0.00 O ATOM 754 CB PHE A 55 -5.434 2.058 -1.524 1.00 0.00 C ATOM 755 CG PHE A 55 -6.352 2.178 -2.706 1.00 0.00 C ATOM 756 CD1 PHE A 55 -6.161 1.390 -3.830 1.00 0.00 C ATOM 757 CD2 PHE A 55 -7.406 3.077 -2.694 1.00 0.00 C ATOM 758 CE1 PHE A 55 -7.004 1.499 -4.920 1.00 0.00 C ATOM 759 CE2 PHE A 55 -8.252 3.190 -3.781 1.00 0.00 C ATOM 760 CZ PHE A 55 -8.052 2.400 -4.895 1.00 0.00 C ATOM 0 H PHE A 55 -4.541 4.313 -3.141 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.672 2.960 -0.686 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -5.172 1.009 -1.383 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -5.965 2.377 -0.627 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -5.345 0.683 -3.854 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -7.569 3.697 -1.825 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -6.844 0.881 -5.791 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -9.069 3.896 -3.759 1.00 0.00 H new ATOM 0 HZ PHE A 55 -8.713 2.486 -5.745 1.00 0.00 H new ATOM 770 N LYS A 56 -2.273 1.395 -2.054 1.00 0.00 N ATOM 771 CA LYS A 56 -1.293 0.668 -2.853 1.00 0.00 C ATOM 772 C LYS A 56 -1.549 -0.834 -2.794 1.00 0.00 C ATOM 773 O LYS A 56 -1.644 -1.417 -1.714 1.00 0.00 O ATOM 774 CB LYS A 56 0.124 0.974 -2.361 1.00 0.00 C ATOM 775 CG LYS A 56 1.212 0.505 -3.310 1.00 0.00 C ATOM 776 CD LYS A 56 1.572 1.580 -4.322 1.00 0.00 C ATOM 777 CE LYS A 56 2.668 2.495 -3.796 1.00 0.00 C ATOM 778 NZ LYS A 56 2.589 3.856 -4.395 1.00 0.00 N ATOM 0 H LYS A 56 -2.191 1.246 -1.048 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.391 0.995 -3.888 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.223 2.049 -2.211 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.272 0.502 -1.390 1.00 0.00 H new ATOM 0 HG2 LYS A 56 2.099 0.229 -2.740 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.878 -0.391 -3.833 1.00 0.00 H new ATOM 0 HD2 LYS A 56 1.901 1.112 -5.250 1.00 0.00 H new ATOM 0 HD3 LYS A 56 0.686 2.170 -4.559 1.00 0.00 H new ATOM 0 HE2 LYS A 56 2.589 2.570 -2.711 1.00 0.00 H new ATOM 0 HE3 LYS A 56 3.642 2.058 -4.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 3.352 4.449 -4.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 2.690 3.787 -5.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 1.669 4.284 -4.165 1.00 0.00 H new ATOM 792 N CYS A 57 -1.659 -1.457 -3.963 1.00 0.00 N ATOM 793 CA CYS A 57 -1.903 -2.892 -4.046 1.00 0.00 C ATOM 794 C CYS A 57 -0.754 -3.599 -4.757 1.00 0.00 C ATOM 795 O CYS A 57 -0.244 -3.115 -5.768 1.00 0.00 O ATOM 796 CB CYS A 57 -3.218 -3.165 -4.779 1.00 0.00 C ATOM 797 SG CYS A 57 -4.477 -1.868 -4.558 1.00 0.00 S ATOM 0 H CYS A 57 -1.583 -0.990 -4.866 1.00 0.00 H new ATOM 0 HA CYS A 57 -1.973 -3.283 -3.031 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -3.011 -3.278 -5.843 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.625 -4.114 -4.431 1.00 0.00 H new ATOM 802 N ASP A 58 -0.351 -4.747 -4.223 1.00 0.00 N ATOM 803 CA ASP A 58 0.737 -5.522 -4.807 1.00 0.00 C ATOM 804 C ASP A 58 0.455 -7.018 -4.704 1.00 0.00 C ATOM 805 O ASP A 58 -0.167 -7.493 -3.753 1.00 0.00 O ATOM 806 CB ASP A 58 2.058 -5.191 -4.112 1.00 0.00 C ATOM 807 CG ASP A 58 2.001 -5.427 -2.616 1.00 0.00 C ATOM 808 OD1 ASP A 58 1.462 -4.558 -1.898 1.00 0.00 O ATOM 809 OD2 ASP A 58 2.494 -6.481 -2.163 1.00 0.00 O ATOM 0 H ASP A 58 -0.762 -5.161 -3.386 1.00 0.00 H new ATOM 0 HA ASP A 58 0.814 -5.256 -5.861 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.854 -5.799 -4.543 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.314 -4.149 -4.303 1.00 0.00 H new ATOM 814 N PRO A 59 0.922 -7.779 -5.705 1.00 0.00 N ATOM 815 CA PRO A 59 0.731 -9.232 -5.749 1.00 0.00 C ATOM 816 C PRO A 59 1.549 -9.957 -4.686 1.00 0.00 C ATOM 817 O PRO A 59 2.780 -9.946 -4.721 1.00 0.00 O ATOM 818 CB PRO A 59 1.220 -9.611 -7.150 1.00 0.00 C ATOM 819 CG PRO A 59 2.184 -8.536 -7.518 1.00 0.00 C ATOM 820 CD PRO A 59 1.672 -7.280 -6.870 1.00 0.00 C ATOM 0 HA PRO A 59 -0.304 -9.513 -5.552 1.00 0.00 H new ATOM 0 HB2 PRO A 59 1.699 -10.590 -7.151 1.00 0.00 H new ATOM 0 HB3 PRO A 59 0.393 -9.661 -7.858 1.00 0.00 H new ATOM 0 HG2 PRO A 59 3.188 -8.775 -7.166 1.00 0.00 H new ATOM 0 HG3 PRO A 59 2.244 -8.420 -8.600 1.00 0.00 H new ATOM 0 HD2 PRO A 59 2.487 -6.621 -6.571 1.00 0.00 H new ATOM 0 HD3 PRO A 59 1.033 -6.711 -7.545 1.00 0.00 H new ATOM 828 N HIS A 60 0.858 -10.587 -3.741 1.00 0.00 N ATOM 829 CA HIS A 60 1.521 -11.318 -2.668 1.00 0.00 C ATOM 830 C HIS A 60 2.044 -12.661 -3.168 1.00 0.00 C ATOM 831 O HIS A 60 1.277 -13.496 -3.647 1.00 0.00 O ATOM 832 CB HIS A 60 0.559 -11.535 -1.500 1.00 0.00 C ATOM 833 CG HIS A 60 -0.787 -12.042 -1.919 1.00 0.00 C ATOM 834 ND1 HIS A 60 -1.186 -13.351 -1.745 1.00 0.00 N ATOM 835 CD2 HIS A 60 -1.829 -11.408 -2.505 1.00 0.00 C ATOM 836 CE1 HIS A 60 -2.414 -13.500 -2.208 1.00 0.00 C ATOM 837 NE2 HIS A 60 -2.827 -12.335 -2.674 1.00 0.00 N ATOM 0 H HIS A 60 -0.161 -10.606 -3.697 1.00 0.00 H new ATOM 0 HA HIS A 60 2.368 -10.723 -2.326 1.00 0.00 H new ATOM 0 HB2 HIS A 60 1.003 -12.243 -0.801 1.00 0.00 H new ATOM 0 HB3 HIS A 60 0.433 -10.594 -0.964 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -1.868 -10.366 -2.787 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -2.983 -14.418 -2.206 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -3.740 -12.154 -3.092 1.00 0.00 H new