USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=8 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 Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= -1.26! C(o=-1.3!,f=-1.3!) USER MOD Single : A 26 ASN : amide:sc= -0.0463 K(o=-0.046,f=-2!) USER MOD Single : A 27 TYR OH : rot 98:sc= -0.506 USER MOD Single : A 28 LYS NZ :NH3+ -159:sc= -0.0432 (180deg=-0.617) USER MOD Single : A 32 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 X(o=0,f=-0.5) USER MOD Single : A 41 GLN : amide:sc= -0.0294 X(o=-0.029,f=0) USER MOD Single : A 42 MET CE :methyl -153:sc= -0.429 (180deg=-1.82!) USER MOD Single : A 43 MET CE :methyl 153:sc= -3.31! (180deg=-5.38!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.162 K(o=-0.16,f=-2.2!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 160:sc= -0.0583 (180deg=-0.402) USER MOD Single : A 60 HIS : no HE2:sc= -1.63! K(o=-1.6!,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 198 N ARG A 18 -11.184 9.761 5.803 1.00 0.00 N ATOM 199 CA ARG A 18 -10.011 9.024 6.260 1.00 0.00 C ATOM 200 C ARG A 18 -10.163 7.532 5.979 1.00 0.00 C ATOM 201 O ARG A 18 -9.809 6.695 6.810 1.00 0.00 O ATOM 202 CB ARG A 18 -9.791 9.253 7.757 1.00 0.00 C ATOM 203 CG ARG A 18 -9.248 10.633 8.089 1.00 0.00 C ATOM 204 CD ARG A 18 -7.787 10.767 7.690 1.00 0.00 C ATOM 205 NE ARG A 18 -7.298 12.133 7.854 1.00 0.00 N ATOM 206 CZ ARG A 18 -7.040 12.685 9.034 1.00 0.00 C ATOM 207 NH1 ARG A 18 -7.224 11.990 10.149 1.00 0.00 N ATOM 208 NH2 ARG A 18 -6.598 13.934 9.102 1.00 0.00 N ATOM 0 HA ARG A 18 -9.144 9.392 5.712 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -10.736 9.108 8.281 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -9.099 8.499 8.133 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.838 11.391 7.574 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.353 10.819 9.158 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.183 10.091 8.294 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -7.665 10.461 6.651 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.146 12.694 7.016 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.564 11.030 10.101 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.025 12.416 11.054 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.456 14.472 8.247 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.400 14.356 10.009 1.00 0.00 H new ATOM 222 N TRP A 19 -10.690 7.208 4.804 1.00 0.00 N ATOM 223 CA TRP A 19 -10.888 5.816 4.414 1.00 0.00 C ATOM 224 C TRP A 19 -10.691 5.639 2.912 1.00 0.00 C ATOM 225 O TRP A 19 -10.938 6.558 2.131 1.00 0.00 O ATOM 226 CB TRP A 19 -12.287 5.347 4.816 1.00 0.00 C ATOM 227 CG TRP A 19 -12.636 5.669 6.238 1.00 0.00 C ATOM 228 CD1 TRP A 19 -12.851 6.909 6.768 1.00 0.00 C ATOM 229 CD2 TRP A 19 -12.807 4.737 7.311 1.00 0.00 C ATOM 230 NE1 TRP A 19 -13.146 6.804 8.106 1.00 0.00 N ATOM 231 CE2 TRP A 19 -13.126 5.482 8.463 1.00 0.00 C ATOM 232 CE3 TRP A 19 -12.724 3.345 7.410 1.00 0.00 C ATOM 233 CZ2 TRP A 19 -13.360 4.880 9.697 1.00 0.00 C ATOM 234 CZ3 TRP A 19 -12.956 2.750 8.635 1.00 0.00 C ATOM 235 CH2 TRP A 19 -13.272 3.516 9.765 1.00 0.00 C ATOM 0 H TRP A 19 -10.988 7.889 4.105 1.00 0.00 H new ATOM 0 HA TRP A 19 -10.146 5.209 4.933 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -13.021 5.809 4.156 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -12.358 4.270 4.667 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -12.797 7.836 6.217 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -13.347 7.584 8.732 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -12.483 2.746 6.545 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -13.602 5.469 10.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.893 1.675 8.723 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -13.450 3.020 10.708 1.00 0.00 H new ATOM 246 N CYS A 20 -10.246 4.452 2.515 1.00 0.00 N ATOM 247 CA CYS A 20 -10.016 4.153 1.107 1.00 0.00 C ATOM 248 C CYS A 20 -11.277 3.591 0.456 1.00 0.00 C ATOM 249 O CYS A 20 -11.994 2.791 1.057 1.00 0.00 O ATOM 250 CB CYS A 20 -8.864 3.157 0.956 1.00 0.00 C ATOM 251 SG CYS A 20 -7.291 3.726 1.677 1.00 0.00 S ATOM 0 H CYS A 20 -10.037 3.681 3.149 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.752 5.083 0.603 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.148 2.216 1.426 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.712 2.951 -0.104 1.00 0.00 H new ATOM 256 N HIS A 21 -11.540 4.015 -0.776 1.00 0.00 N ATOM 257 CA HIS A 21 -12.714 3.554 -1.509 1.00 0.00 C ATOM 258 C HIS A 21 -12.337 2.463 -2.507 1.00 0.00 C ATOM 259 O HIS A 21 -11.678 2.729 -3.512 1.00 0.00 O ATOM 260 CB HIS A 21 -13.377 4.722 -2.238 1.00 0.00 C ATOM 261 CG HIS A 21 -14.841 4.520 -2.486 1.00 0.00 C ATOM 262 ND1 HIS A 21 -15.368 4.298 -3.741 1.00 0.00 N ATOM 263 CD2 HIS A 21 -15.890 4.505 -1.631 1.00 0.00 C ATOM 264 CE1 HIS A 21 -16.678 4.157 -3.647 1.00 0.00 C ATOM 265 NE2 HIS A 21 -17.020 4.279 -2.377 1.00 0.00 N ATOM 0 H HIS A 21 -10.956 4.677 -1.288 1.00 0.00 H new ATOM 0 HA HIS A 21 -13.420 3.137 -0.791 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -13.238 5.631 -1.653 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -12.873 4.877 -3.192 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -15.846 4.645 -0.561 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -17.354 3.973 -4.469 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -17.970 4.216 -2.010 1.00 0.00 H new ATOM 274 N ASP A 22 -12.758 1.236 -2.222 1.00 0.00 N ATOM 275 CA ASP A 22 -12.465 0.105 -3.095 1.00 0.00 C ATOM 276 C ASP A 22 -13.486 -1.012 -2.899 1.00 0.00 C ATOM 277 O ASP A 22 -13.598 -1.579 -1.813 1.00 0.00 O ATOM 278 CB ASP A 22 -11.055 -0.423 -2.826 1.00 0.00 C ATOM 279 CG ASP A 22 -10.517 -1.251 -3.976 1.00 0.00 C ATOM 280 OD1 ASP A 22 -11.163 -2.258 -4.334 1.00 0.00 O ATOM 281 OD2 ASP A 22 -9.450 -0.893 -4.517 1.00 0.00 O ATOM 0 H ASP A 22 -13.303 0.999 -1.393 1.00 0.00 H new ATOM 0 HA ASP A 22 -12.524 0.450 -4.127 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.385 0.417 -2.642 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.064 -1.028 -1.919 1.00 0.00 H new ATOM 286 N ASN A 23 -14.228 -1.321 -3.957 1.00 0.00 N ATOM 287 CA ASN A 23 -15.240 -2.369 -3.900 1.00 0.00 C ATOM 288 C ASN A 23 -16.297 -2.048 -2.848 1.00 0.00 C ATOM 289 O ASN A 23 -16.754 -2.930 -2.122 1.00 0.00 O ATOM 290 CB ASN A 23 -14.590 -3.719 -3.591 1.00 0.00 C ATOM 291 CG ASN A 23 -15.613 -4.823 -3.402 1.00 0.00 C ATOM 292 OD1 ASN A 23 -15.649 -5.480 -2.361 1.00 0.00 O ATOM 293 ND2 ASN A 23 -16.450 -5.033 -4.411 1.00 0.00 N ATOM 0 H ASN A 23 -14.148 -0.861 -4.864 1.00 0.00 H new ATOM 0 HA ASN A 23 -15.727 -2.422 -4.874 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -13.914 -3.988 -4.403 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -13.985 -3.630 -2.689 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -17.159 -5.763 -4.342 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -16.384 -4.464 -5.255 1.00 0.00 H new ATOM 300 N GLY A 24 -16.683 -0.778 -2.773 1.00 0.00 N ATOM 301 CA GLY A 24 -17.684 -0.362 -1.808 1.00 0.00 C ATOM 302 C GLY A 24 -17.326 -0.766 -0.391 1.00 0.00 C ATOM 303 O GLY A 24 -18.097 -1.451 0.281 1.00 0.00 O ATOM 0 H GLY A 24 -16.320 -0.030 -3.363 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.802 0.721 -1.855 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.646 -0.799 -2.075 1.00 0.00 H new ATOM 307 N VAL A 25 -16.151 -0.342 0.065 1.00 0.00 N ATOM 308 CA VAL A 25 -15.692 -0.665 1.410 1.00 0.00 C ATOM 309 C VAL A 25 -14.795 0.437 1.964 1.00 0.00 C ATOM 310 O VAL A 25 -13.956 0.985 1.250 1.00 0.00 O ATOM 311 CB VAL A 25 -14.923 -1.999 1.436 1.00 0.00 C ATOM 312 CG1 VAL A 25 -14.391 -2.282 2.833 1.00 0.00 C ATOM 313 CG2 VAL A 25 -15.811 -3.136 0.954 1.00 0.00 C ATOM 0 H VAL A 25 -15.500 0.226 -0.478 1.00 0.00 H new ATOM 0 HA VAL A 25 -16.581 -0.755 2.034 1.00 0.00 H new ATOM 0 HB VAL A 25 -14.073 -1.921 0.758 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -13.851 -3.229 2.832 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -13.717 -1.480 3.135 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -15.223 -2.340 3.534 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -15.251 -4.071 0.979 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -16.682 -3.218 1.604 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -16.137 -2.936 -0.067 1.00 0.00 H new ATOM 323 N ASN A 26 -14.979 0.756 3.241 1.00 0.00 N ATOM 324 CA ASN A 26 -14.186 1.793 3.891 1.00 0.00 C ATOM 325 C ASN A 26 -13.169 1.180 4.849 1.00 0.00 C ATOM 326 O ASN A 26 -13.536 0.532 5.830 1.00 0.00 O ATOM 327 CB ASN A 26 -15.097 2.761 4.648 1.00 0.00 C ATOM 328 CG ASN A 26 -15.893 3.655 3.716 1.00 0.00 C ATOM 329 OD1 ASN A 26 -16.421 3.199 2.702 1.00 0.00 O ATOM 330 ND2 ASN A 26 -15.982 4.935 4.058 1.00 0.00 N ATOM 0 H ASN A 26 -15.670 0.312 3.846 1.00 0.00 H new ATOM 0 HA ASN A 26 -13.647 2.341 3.118 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -15.783 2.193 5.277 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.493 3.379 5.312 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.505 5.585 3.471 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -15.528 5.268 4.908 1.00 0.00 H new ATOM 337 N TYR A 27 -11.890 1.390 4.558 1.00 0.00 N ATOM 338 CA TYR A 27 -10.819 0.857 5.392 1.00 0.00 C ATOM 339 C TYR A 27 -10.114 1.975 6.154 1.00 0.00 C ATOM 340 O TYR A 27 -10.054 3.115 5.694 1.00 0.00 O ATOM 341 CB TYR A 27 -9.809 0.093 4.535 1.00 0.00 C ATOM 342 CG TYR A 27 -10.448 -0.779 3.478 1.00 0.00 C ATOM 343 CD1 TYR A 27 -10.850 -0.245 2.260 1.00 0.00 C ATOM 344 CD2 TYR A 27 -10.650 -2.136 3.698 1.00 0.00 C ATOM 345 CE1 TYR A 27 -11.436 -1.038 1.291 1.00 0.00 C ATOM 346 CE2 TYR A 27 -11.233 -2.936 2.735 1.00 0.00 C ATOM 347 CZ TYR A 27 -11.624 -2.383 1.533 1.00 0.00 C ATOM 348 OH TYR A 27 -12.206 -3.177 0.572 1.00 0.00 O ATOM 0 H TYR A 27 -11.570 1.925 3.751 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.263 0.173 6.115 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.143 0.807 4.051 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.192 -0.529 5.183 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.702 0.807 2.067 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.346 -2.572 4.638 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.745 -0.607 0.350 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.382 -3.989 2.922 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.508 -3.643 0.066 1.00 0.00 H new ATOM 358 N LYS A 28 -9.581 1.639 7.324 1.00 0.00 N ATOM 359 CA LYS A 28 -8.878 2.612 8.152 1.00 0.00 C ATOM 360 C LYS A 28 -7.405 2.693 7.764 1.00 0.00 C ATOM 361 O LYS A 28 -6.789 1.685 7.417 1.00 0.00 O ATOM 362 CB LYS A 28 -9.007 2.242 9.631 1.00 0.00 C ATOM 363 CG LYS A 28 -10.360 2.588 10.229 1.00 0.00 C ATOM 364 CD LYS A 28 -10.249 2.908 11.711 1.00 0.00 C ATOM 365 CE LYS A 28 -9.986 4.388 11.943 1.00 0.00 C ATOM 366 NZ LYS A 28 -8.528 4.693 11.976 1.00 0.00 N ATOM 0 H LYS A 28 -9.623 0.700 7.720 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.333 3.588 7.987 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.831 1.172 9.746 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.228 2.755 10.195 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.784 3.443 9.702 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.046 1.753 10.086 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.170 2.617 12.217 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.444 2.321 12.152 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.461 4.970 11.153 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.443 4.695 12.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.373 5.593 12.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.025 3.931 12.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.167 4.768 11.004 1.00 0.00 H new ATOM 380 N ILE A 29 -6.847 3.897 7.827 1.00 0.00 N ATOM 381 CA ILE A 29 -5.445 4.107 7.484 1.00 0.00 C ATOM 382 C ILE A 29 -4.561 3.026 8.097 1.00 0.00 C ATOM 383 O ILE A 29 -4.499 2.878 9.316 1.00 0.00 O ATOM 384 CB ILE A 29 -4.951 5.487 7.958 1.00 0.00 C ATOM 385 CG1 ILE A 29 -5.745 6.600 7.271 1.00 0.00 C ATOM 386 CG2 ILE A 29 -3.464 5.641 7.679 1.00 0.00 C ATOM 387 CD1 ILE A 29 -5.767 7.896 8.051 1.00 0.00 C ATOM 0 H ILE A 29 -7.343 4.741 8.112 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.375 4.058 6.397 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.109 5.564 9.034 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.317 6.785 6.286 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.769 6.262 7.115 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.130 6.621 8.019 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.912 4.865 8.209 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.283 5.548 6.608 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.347 8.640 7.505 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.222 7.726 9.027 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.747 8.258 8.184 1.00 0.00 H new ATOM 399 N GLY A 30 -3.877 2.273 7.240 1.00 0.00 N ATOM 400 CA GLY A 30 -3.004 1.216 7.716 1.00 0.00 C ATOM 401 C GLY A 30 -3.593 -0.164 7.498 1.00 0.00 C ATOM 402 O GLY A 30 -2.868 -1.116 7.213 1.00 0.00 O ATOM 0 H GLY A 30 -3.912 2.376 6.226 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.044 1.283 7.204 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.809 1.361 8.779 1.00 0.00 H new ATOM 406 N GLU A 31 -4.911 -0.272 7.635 1.00 0.00 N ATOM 407 CA GLU A 31 -5.595 -1.546 7.454 1.00 0.00 C ATOM 408 C GLU A 31 -5.299 -2.132 6.076 1.00 0.00 C ATOM 409 O GLU A 31 -4.772 -1.448 5.198 1.00 0.00 O ATOM 410 CB GLU A 31 -7.105 -1.370 7.632 1.00 0.00 C ATOM 411 CG GLU A 31 -7.555 -1.407 9.082 1.00 0.00 C ATOM 412 CD GLU A 31 -9.062 -1.314 9.228 1.00 0.00 C ATOM 413 OE1 GLU A 31 -9.774 -1.701 8.278 1.00 0.00 O ATOM 414 OE2 GLU A 31 -9.528 -0.854 10.291 1.00 0.00 O ATOM 0 H GLU A 31 -5.526 0.507 7.871 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.226 -2.238 8.211 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.406 -0.420 7.191 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.621 -2.155 7.080 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -7.205 -2.330 9.544 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.090 -0.584 9.624 1.00 0.00 H new ATOM 421 N LYS A 32 -5.642 -3.402 5.894 1.00 0.00 N ATOM 422 CA LYS A 32 -5.415 -4.082 4.624 1.00 0.00 C ATOM 423 C LYS A 32 -6.648 -4.875 4.203 1.00 0.00 C ATOM 424 O LYS A 32 -7.449 -5.287 5.042 1.00 0.00 O ATOM 425 CB LYS A 32 -4.207 -5.016 4.730 1.00 0.00 C ATOM 426 CG LYS A 32 -2.928 -4.310 5.147 1.00 0.00 C ATOM 427 CD LYS A 32 -2.810 -4.215 6.659 1.00 0.00 C ATOM 428 CE LYS A 32 -1.368 -4.009 7.094 1.00 0.00 C ATOM 429 NZ LYS A 32 -0.663 -5.303 7.310 1.00 0.00 N ATOM 0 H LYS A 32 -6.079 -3.982 6.610 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.215 -3.324 3.866 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.429 -5.803 5.450 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.047 -5.501 3.767 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.068 -4.847 4.747 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.907 -3.309 4.716 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.422 -3.389 7.021 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.202 -5.125 7.113 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.840 -3.430 6.337 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.346 -3.426 8.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.317 -5.119 7.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.152 -5.845 8.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -0.661 -5.849 6.425 1.00 0.00 H new ATOM 443 N TRP A 33 -6.793 -5.086 2.900 1.00 0.00 N ATOM 444 CA TRP A 33 -7.928 -5.831 2.368 1.00 0.00 C ATOM 445 C TRP A 33 -7.536 -6.596 1.109 1.00 0.00 C ATOM 446 O TRP A 33 -6.428 -6.440 0.597 1.00 0.00 O ATOM 447 CB TRP A 33 -9.089 -4.883 2.063 1.00 0.00 C ATOM 448 CG TRP A 33 -8.832 -3.988 0.888 1.00 0.00 C ATOM 449 CD1 TRP A 33 -9.105 -4.258 -0.423 1.00 0.00 C ATOM 450 CD2 TRP A 33 -8.249 -2.681 0.918 1.00 0.00 C ATOM 451 NE1 TRP A 33 -8.727 -3.196 -1.209 1.00 0.00 N ATOM 452 CE2 TRP A 33 -8.200 -2.216 -0.411 1.00 0.00 C ATOM 453 CE3 TRP A 33 -7.766 -1.857 1.938 1.00 0.00 C ATOM 454 CZ2 TRP A 33 -7.685 -0.966 -0.743 1.00 0.00 C ATOM 455 CZ3 TRP A 33 -7.256 -0.616 1.607 1.00 0.00 C ATOM 456 CH2 TRP A 33 -7.219 -0.180 0.276 1.00 0.00 C ATOM 0 H TRP A 33 -6.139 -4.752 2.192 1.00 0.00 H new ATOM 0 HA TRP A 33 -8.244 -6.550 3.123 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -9.988 -5.470 1.874 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -9.288 -4.269 2.942 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.552 -5.171 -0.788 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.823 -3.146 -2.223 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -7.791 -2.184 2.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.654 -0.628 -1.768 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.880 0.029 2.387 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.815 0.796 0.050 1.00 0.00 H new ATOM 467 N ASP A 34 -8.451 -7.423 0.615 1.00 0.00 N ATOM 468 CA ASP A 34 -8.200 -8.212 -0.586 1.00 0.00 C ATOM 469 C ASP A 34 -9.275 -7.957 -1.638 1.00 0.00 C ATOM 470 O ASP A 34 -10.432 -7.696 -1.307 1.00 0.00 O ATOM 471 CB ASP A 34 -8.149 -9.701 -0.242 1.00 0.00 C ATOM 472 CG ASP A 34 -9.422 -10.186 0.425 1.00 0.00 C ATOM 473 OD1 ASP A 34 -9.971 -9.443 1.265 1.00 0.00 O ATOM 474 OD2 ASP A 34 -9.868 -11.308 0.107 1.00 0.00 O ATOM 0 H ASP A 34 -9.373 -7.565 1.027 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.237 -7.908 -0.996 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -7.978 -10.275 -1.152 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -7.302 -9.890 0.418 1.00 0.00 H new ATOM 479 N ARG A 35 -8.885 -8.033 -2.906 1.00 0.00 N ATOM 480 CA ARG A 35 -9.814 -7.807 -4.006 1.00 0.00 C ATOM 481 C ARG A 35 -9.291 -8.433 -5.296 1.00 0.00 C ATOM 482 O ARG A 35 -8.218 -9.034 -5.314 1.00 0.00 O ATOM 483 CB ARG A 35 -10.043 -6.309 -4.210 1.00 0.00 C ATOM 484 CG ARG A 35 -8.795 -5.468 -4.000 1.00 0.00 C ATOM 485 CD ARG A 35 -7.957 -5.388 -5.267 1.00 0.00 C ATOM 486 NE ARG A 35 -8.703 -4.810 -6.381 1.00 0.00 N ATOM 487 CZ ARG A 35 -8.133 -4.362 -7.494 1.00 0.00 C ATOM 488 NH1 ARG A 35 -6.816 -4.426 -7.640 1.00 0.00 N ATOM 489 NH2 ARG A 35 -8.879 -3.849 -8.463 1.00 0.00 N ATOM 0 H ARG A 35 -7.932 -8.249 -3.197 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.762 -8.280 -3.750 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -10.418 -6.142 -5.220 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -10.818 -5.972 -3.522 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -9.080 -4.464 -3.687 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.198 -5.895 -3.194 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.068 -4.788 -5.076 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.615 -6.387 -5.539 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.718 -4.747 -6.300 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.239 -4.820 -6.897 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.380 -4.081 -8.496 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.892 -3.798 -8.354 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.440 -3.505 -9.317 1.00 0.00 H new ATOM 503 N GLN A 36 -10.058 -8.286 -6.372 1.00 0.00 N ATOM 504 CA GLN A 36 -9.672 -8.838 -7.665 1.00 0.00 C ATOM 505 C GLN A 36 -8.274 -8.372 -8.061 1.00 0.00 C ATOM 506 O GLN A 36 -7.722 -7.452 -7.459 1.00 0.00 O ATOM 507 CB GLN A 36 -10.681 -8.430 -8.739 1.00 0.00 C ATOM 508 CG GLN A 36 -10.673 -9.338 -9.959 1.00 0.00 C ATOM 509 CD GLN A 36 -11.849 -9.086 -10.882 1.00 0.00 C ATOM 510 OE1 GLN A 36 -11.846 -8.134 -11.664 1.00 0.00 O ATOM 511 NE2 GLN A 36 -12.862 -9.939 -10.796 1.00 0.00 N ATOM 0 H GLN A 36 -10.949 -7.790 -6.374 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.662 -9.925 -7.579 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.681 -8.428 -8.304 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -10.469 -7.409 -9.055 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -9.745 -9.190 -10.511 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.688 -10.378 -9.633 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -12.822 -10.714 -10.134 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -13.681 -9.820 -11.392 1.00 0.00 H new ATOM 520 N GLY A 37 -7.707 -9.014 -9.077 1.00 0.00 N ATOM 521 CA GLY A 37 -6.379 -8.652 -9.535 1.00 0.00 C ATOM 522 C GLY A 37 -6.360 -8.241 -10.994 1.00 0.00 C ATOM 523 O GLY A 37 -7.395 -7.888 -11.559 1.00 0.00 O ATOM 0 H GLY A 37 -8.144 -9.779 -9.591 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.999 -7.833 -8.925 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.705 -9.497 -9.390 1.00 0.00 H new ATOM 527 N GLU A 38 -5.180 -8.286 -11.605 1.00 0.00 N ATOM 528 CA GLU A 38 -5.032 -7.912 -13.007 1.00 0.00 C ATOM 529 C GLU A 38 -5.923 -8.775 -13.897 1.00 0.00 C ATOM 530 O GLU A 38 -6.782 -8.265 -14.614 1.00 0.00 O ATOM 531 CB GLU A 38 -3.572 -8.049 -13.443 1.00 0.00 C ATOM 532 CG GLU A 38 -3.368 -7.904 -14.942 1.00 0.00 C ATOM 533 CD GLU A 38 -3.263 -6.456 -15.379 1.00 0.00 C ATOM 534 OE1 GLU A 38 -2.508 -5.695 -14.738 1.00 0.00 O ATOM 535 OE2 GLU A 38 -3.936 -6.084 -16.363 1.00 0.00 O ATOM 0 H GLU A 38 -4.314 -8.577 -11.152 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.339 -6.872 -13.113 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -2.976 -7.295 -12.929 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.197 -9.022 -13.126 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.462 -8.435 -15.235 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.198 -8.378 -15.465 1.00 0.00 H new ATOM 542 N ASN A 39 -5.709 -10.086 -13.844 1.00 0.00 N ATOM 543 CA ASN A 39 -6.491 -11.020 -14.646 1.00 0.00 C ATOM 544 C ASN A 39 -7.507 -11.761 -13.781 1.00 0.00 C ATOM 545 O ASN A 39 -8.713 -11.550 -13.903 1.00 0.00 O ATOM 546 CB ASN A 39 -5.569 -12.023 -15.341 1.00 0.00 C ATOM 547 CG ASN A 39 -4.681 -11.368 -16.381 1.00 0.00 C ATOM 548 OD1 ASN A 39 -5.113 -10.471 -17.106 1.00 0.00 O ATOM 549 ND2 ASN A 39 -3.433 -11.814 -16.459 1.00 0.00 N ATOM 0 H ASN A 39 -5.001 -10.525 -13.255 1.00 0.00 H new ATOM 0 HA ASN A 39 -7.031 -10.449 -15.401 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.947 -12.517 -14.595 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.171 -12.797 -15.817 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -2.789 -11.411 -17.140 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.118 -12.559 -15.838 1.00 0.00 H new ATOM 556 N GLY A 40 -7.010 -12.630 -12.907 1.00 0.00 N ATOM 557 CA GLY A 40 -7.887 -13.389 -12.034 1.00 0.00 C ATOM 558 C GLY A 40 -7.183 -13.872 -10.782 1.00 0.00 C ATOM 559 O GLY A 40 -7.468 -14.960 -10.283 1.00 0.00 O ATOM 0 H GLY A 40 -6.015 -12.822 -12.787 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -8.739 -12.770 -11.752 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -8.283 -14.247 -12.578 1.00 0.00 H new ATOM 563 N GLN A 41 -6.260 -13.061 -10.274 1.00 0.00 N ATOM 564 CA GLN A 41 -5.511 -13.414 -9.073 1.00 0.00 C ATOM 565 C GLN A 41 -5.761 -12.403 -7.959 1.00 0.00 C ATOM 566 O GLN A 41 -5.405 -11.231 -8.080 1.00 0.00 O ATOM 567 CB GLN A 41 -4.015 -13.490 -9.383 1.00 0.00 C ATOM 568 CG GLN A 41 -3.641 -14.647 -10.295 1.00 0.00 C ATOM 569 CD GLN A 41 -2.166 -14.992 -10.225 1.00 0.00 C ATOM 570 OE1 GLN A 41 -1.429 -14.816 -11.196 1.00 0.00 O ATOM 571 NE2 GLN A 41 -1.727 -15.485 -9.074 1.00 0.00 N ATOM 0 H GLN A 41 -6.013 -12.156 -10.675 1.00 0.00 H new ATOM 0 HA GLN A 41 -5.855 -14.392 -8.735 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.701 -12.556 -9.848 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.463 -13.582 -8.448 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -4.229 -15.524 -10.023 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.903 -14.394 -11.322 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -2.373 -15.614 -8.295 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -0.744 -15.735 -8.968 1.00 0.00 H new ATOM 580 N MET A 42 -6.376 -12.864 -6.875 1.00 0.00 N ATOM 581 CA MET A 42 -6.673 -11.999 -5.739 1.00 0.00 C ATOM 582 C MET A 42 -5.432 -11.224 -5.307 1.00 0.00 C ATOM 583 O MET A 42 -4.344 -11.789 -5.195 1.00 0.00 O ATOM 584 CB MET A 42 -7.206 -12.825 -4.567 1.00 0.00 C ATOM 585 CG MET A 42 -6.177 -13.773 -3.974 1.00 0.00 C ATOM 586 SD MET A 42 -6.717 -14.495 -2.412 1.00 0.00 S ATOM 587 CE MET A 42 -7.256 -13.032 -1.531 1.00 0.00 C ATOM 0 H MET A 42 -6.678 -13.831 -6.759 1.00 0.00 H new ATOM 0 HA MET A 42 -7.437 -11.285 -6.048 1.00 0.00 H new ATOM 0 HB2 MET A 42 -7.557 -12.149 -3.787 1.00 0.00 H new ATOM 0 HB3 MET A 42 -8.068 -13.401 -4.902 1.00 0.00 H new ATOM 0 HG2 MET A 42 -5.971 -14.571 -4.687 1.00 0.00 H new ATOM 0 HG3 MET A 42 -5.241 -13.236 -3.817 1.00 0.00 H new ATOM 0 HE1 MET A 42 -7.162 -13.198 -0.458 1.00 0.00 H new ATOM 0 HE2 MET A 42 -6.637 -12.183 -1.822 1.00 0.00 H new ATOM 0 HE3 MET A 42 -8.297 -12.823 -1.776 1.00 0.00 H new ATOM 597 N MET A 43 -5.603 -9.928 -5.066 1.00 0.00 N ATOM 598 CA MET A 43 -4.496 -9.077 -4.646 1.00 0.00 C ATOM 599 C MET A 43 -4.777 -8.454 -3.282 1.00 0.00 C ATOM 600 O MET A 43 -5.917 -8.439 -2.819 1.00 0.00 O ATOM 601 CB MET A 43 -4.248 -7.978 -5.680 1.00 0.00 C ATOM 602 CG MET A 43 -3.895 -8.510 -7.060 1.00 0.00 C ATOM 603 SD MET A 43 -3.292 -7.222 -8.168 1.00 0.00 S ATOM 604 CE MET A 43 -2.126 -6.378 -7.102 1.00 0.00 C ATOM 0 H MET A 43 -6.497 -9.445 -5.154 1.00 0.00 H new ATOM 0 HA MET A 43 -3.604 -9.698 -4.566 1.00 0.00 H new ATOM 0 HB2 MET A 43 -5.139 -7.355 -5.757 1.00 0.00 H new ATOM 0 HB3 MET A 43 -3.440 -7.336 -5.329 1.00 0.00 H new ATOM 0 HG2 MET A 43 -3.135 -9.285 -6.963 1.00 0.00 H new ATOM 0 HG3 MET A 43 -4.775 -8.980 -7.500 1.00 0.00 H new ATOM 0 HE1 MET A 43 -1.352 -5.908 -7.709 1.00 0.00 H new ATOM 0 HE2 MET A 43 -2.648 -5.615 -6.524 1.00 0.00 H new ATOM 0 HE3 MET A 43 -1.668 -7.097 -6.423 1.00 0.00 H new ATOM 614 N SER A 44 -3.730 -7.942 -2.644 1.00 0.00 N ATOM 615 CA SER A 44 -3.864 -7.321 -1.331 1.00 0.00 C ATOM 616 C SER A 44 -3.409 -5.865 -1.369 1.00 0.00 C ATOM 617 O SER A 44 -2.295 -5.562 -1.799 1.00 0.00 O ATOM 618 CB SER A 44 -3.050 -8.095 -0.292 1.00 0.00 C ATOM 619 OG SER A 44 -3.141 -7.485 0.984 1.00 0.00 O ATOM 0 H SER A 44 -2.780 -7.945 -3.014 1.00 0.00 H new ATOM 0 HA SER A 44 -4.917 -7.347 -1.050 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.411 -9.122 -0.234 1.00 0.00 H new ATOM 0 HB3 SER A 44 -2.006 -8.141 -0.603 1.00 0.00 H new ATOM 0 HG SER A 44 -2.614 -7.999 1.631 1.00 0.00 H new ATOM 625 N CYS A 45 -4.278 -4.968 -0.916 1.00 0.00 N ATOM 626 CA CYS A 45 -3.968 -3.544 -0.898 1.00 0.00 C ATOM 627 C CYS A 45 -3.845 -3.032 0.534 1.00 0.00 C ATOM 628 O CYS A 45 -4.341 -3.656 1.473 1.00 0.00 O ATOM 629 CB CYS A 45 -5.048 -2.756 -1.642 1.00 0.00 C ATOM 630 SG CYS A 45 -4.444 -1.231 -2.434 1.00 0.00 S ATOM 0 H CYS A 45 -5.203 -5.202 -0.556 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.011 -3.400 -1.400 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.491 -3.398 -2.404 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.842 -2.499 -0.941 1.00 0.00 H new ATOM 635 N THR A 46 -3.182 -1.891 0.694 1.00 0.00 N ATOM 636 CA THR A 46 -2.993 -1.295 2.011 1.00 0.00 C ATOM 637 C THR A 46 -3.387 0.177 2.009 1.00 0.00 C ATOM 638 O THR A 46 -2.947 0.948 1.156 1.00 0.00 O ATOM 639 CB THR A 46 -1.531 -1.424 2.481 1.00 0.00 C ATOM 640 OG1 THR A 46 -1.186 -2.805 2.636 1.00 0.00 O ATOM 641 CG2 THR A 46 -1.320 -0.691 3.797 1.00 0.00 C ATOM 0 H THR A 46 -2.767 -1.361 -0.072 1.00 0.00 H new ATOM 0 HA THR A 46 -3.638 -1.840 2.701 1.00 0.00 H new ATOM 0 HB THR A 46 -0.888 -0.973 1.725 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.255 -2.878 2.933 1.00 0.00 H new ATOM 0 HG21 THR A 46 -0.281 -0.796 4.109 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.555 0.365 3.667 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.973 -1.117 4.559 1.00 0.00 H new ATOM 649 N CYS A 47 -4.218 0.563 2.972 1.00 0.00 N ATOM 650 CA CYS A 47 -4.672 1.944 3.083 1.00 0.00 C ATOM 651 C CYS A 47 -3.534 2.856 3.533 1.00 0.00 C ATOM 652 O CYS A 47 -3.151 2.858 4.703 1.00 0.00 O ATOM 653 CB CYS A 47 -5.838 2.042 4.067 1.00 0.00 C ATOM 654 SG CYS A 47 -7.013 3.385 3.697 1.00 0.00 S ATOM 0 H CYS A 47 -4.591 -0.062 3.687 1.00 0.00 H new ATOM 0 HA CYS A 47 -5.008 2.270 2.099 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.376 1.094 4.072 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.441 2.188 5.071 1.00 0.00 H new ATOM 659 N LEU A 48 -2.997 3.630 2.595 1.00 0.00 N ATOM 660 CA LEU A 48 -1.903 4.548 2.895 1.00 0.00 C ATOM 661 C LEU A 48 -2.421 5.804 3.588 1.00 0.00 C ATOM 662 O LEU A 48 -1.849 6.260 4.577 1.00 0.00 O ATOM 663 CB LEU A 48 -1.164 4.927 1.610 1.00 0.00 C ATOM 664 CG LEU A 48 -0.745 3.766 0.709 1.00 0.00 C ATOM 665 CD1 LEU A 48 -0.633 4.225 -0.737 1.00 0.00 C ATOM 666 CD2 LEU A 48 0.572 3.170 1.185 1.00 0.00 C ATOM 0 H LEU A 48 -3.301 3.640 1.621 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.211 4.043 3.569 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.801 5.597 1.033 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.271 5.491 1.881 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.512 2.993 0.765 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.334 3.385 -1.363 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -1.598 4.603 -1.074 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.113 5.016 -0.811 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.855 2.345 0.532 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.348 3.935 1.160 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.458 2.803 2.205 1.00 0.00 H new ATOM 678 N GLY A 49 -3.508 6.359 3.062 1.00 0.00 N ATOM 679 CA GLY A 49 -4.086 7.556 3.644 1.00 0.00 C ATOM 680 C GLY A 49 -3.212 8.779 3.442 1.00 0.00 C ATOM 681 O GLY A 49 -2.648 9.311 4.396 1.00 0.00 O ATOM 0 H GLY A 49 -3.999 6.001 2.243 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -5.065 7.736 3.200 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -4.244 7.398 4.711 1.00 0.00 H new ATOM 685 N ASN A 50 -3.099 9.224 2.194 1.00 0.00 N ATOM 686 CA ASN A 50 -2.286 10.390 1.870 1.00 0.00 C ATOM 687 C ASN A 50 -3.115 11.668 1.943 1.00 0.00 C ATOM 688 O ASN A 50 -2.696 12.659 2.541 1.00 0.00 O ATOM 689 CB ASN A 50 -1.679 10.241 0.473 1.00 0.00 C ATOM 690 CG ASN A 50 -0.356 9.499 0.493 1.00 0.00 C ATOM 691 OD1 ASN A 50 0.316 9.434 1.523 1.00 0.00 O ATOM 692 ND2 ASN A 50 0.023 8.936 -0.648 1.00 0.00 N ATOM 0 H ASN A 50 -3.560 8.795 1.392 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.482 10.457 2.603 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -2.381 9.710 -0.170 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -1.532 11.229 0.037 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.904 8.424 -0.696 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -0.566 9.016 -1.477 1.00 0.00 H new ATOM 699 N GLY A 51 -4.294 11.639 1.330 1.00 0.00 N ATOM 700 CA GLY A 51 -5.163 12.801 1.337 1.00 0.00 C ATOM 701 C GLY A 51 -6.628 12.430 1.211 1.00 0.00 C ATOM 702 O GLY A 51 -7.395 12.566 2.164 1.00 0.00 O ATOM 0 H GLY A 51 -4.663 10.831 0.828 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -5.011 13.359 2.261 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -4.887 13.462 0.516 1.00 0.00 H new ATOM 706 N LYS A 52 -7.018 11.962 0.030 1.00 0.00 N ATOM 707 CA LYS A 52 -8.400 11.571 -0.220 1.00 0.00 C ATOM 708 C LYS A 52 -8.617 10.098 0.110 1.00 0.00 C ATOM 709 O LYS A 52 -9.634 9.725 0.693 1.00 0.00 O ATOM 710 CB LYS A 52 -8.771 11.838 -1.680 1.00 0.00 C ATOM 711 CG LYS A 52 -7.908 11.081 -2.675 1.00 0.00 C ATOM 712 CD LYS A 52 -7.798 11.824 -3.996 1.00 0.00 C ATOM 713 CE LYS A 52 -9.081 11.713 -4.806 1.00 0.00 C ATOM 714 NZ LYS A 52 -9.020 12.523 -6.055 1.00 0.00 N ATOM 0 H LYS A 52 -6.396 11.844 -0.770 1.00 0.00 H new ATOM 0 HA LYS A 52 -9.043 12.168 0.427 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.815 11.566 -1.836 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -8.687 12.907 -1.878 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.913 10.933 -2.256 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.332 10.092 -2.847 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -7.576 12.874 -3.807 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -6.966 11.421 -4.573 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -9.262 10.668 -5.059 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -9.924 12.044 -4.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -9.913 12.421 -6.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.873 13.524 -5.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.232 12.190 -6.646 1.00 0.00 H new ATOM 728 N GLY A 53 -7.652 9.263 -0.266 1.00 0.00 N ATOM 729 CA GLY A 53 -7.756 7.841 -0.001 1.00 0.00 C ATOM 730 C GLY A 53 -6.827 7.019 -0.872 1.00 0.00 C ATOM 731 O GLY A 53 -7.277 6.167 -1.638 1.00 0.00 O ATOM 0 H GLY A 53 -6.800 9.547 -0.750 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -7.527 7.652 1.048 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -8.784 7.518 -0.166 1.00 0.00 H new ATOM 735 N GLU A 54 -5.528 7.275 -0.757 1.00 0.00 N ATOM 736 CA GLU A 54 -4.535 6.553 -1.543 1.00 0.00 C ATOM 737 C GLU A 54 -4.279 5.168 -0.957 1.00 0.00 C ATOM 738 O GLU A 54 -4.377 4.966 0.254 1.00 0.00 O ATOM 739 CB GLU A 54 -3.226 7.344 -1.603 1.00 0.00 C ATOM 740 CG GLU A 54 -2.203 6.755 -2.559 1.00 0.00 C ATOM 741 CD GLU A 54 -2.382 7.250 -3.981 1.00 0.00 C ATOM 742 OE1 GLU A 54 -3.438 6.959 -4.581 1.00 0.00 O ATOM 743 OE2 GLU A 54 -1.466 7.926 -4.495 1.00 0.00 O ATOM 0 H GLU A 54 -5.139 7.977 -0.127 1.00 0.00 H new ATOM 0 HA GLU A 54 -4.926 6.434 -2.554 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.444 8.369 -1.904 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.793 7.390 -0.604 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.201 7.008 -2.214 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.281 5.668 -2.544 1.00 0.00 H new ATOM 750 N PHE A 55 -3.950 4.216 -1.824 1.00 0.00 N ATOM 751 CA PHE A 55 -3.681 2.849 -1.394 1.00 0.00 C ATOM 752 C PHE A 55 -2.896 2.088 -2.458 1.00 0.00 C ATOM 753 O PHE A 55 -3.152 2.229 -3.654 1.00 0.00 O ATOM 754 CB PHE A 55 -4.992 2.120 -1.091 1.00 0.00 C ATOM 755 CG PHE A 55 -6.074 2.390 -2.097 1.00 0.00 C ATOM 756 CD1 PHE A 55 -6.111 1.698 -3.297 1.00 0.00 C ATOM 757 CD2 PHE A 55 -7.054 3.336 -1.843 1.00 0.00 C ATOM 758 CE1 PHE A 55 -7.106 1.946 -4.224 1.00 0.00 C ATOM 759 CE2 PHE A 55 -8.051 3.588 -2.766 1.00 0.00 C ATOM 760 CZ PHE A 55 -8.077 2.891 -3.958 1.00 0.00 C ATOM 0 H PHE A 55 -3.863 4.366 -2.829 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.079 2.892 -0.486 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.802 1.047 -1.053 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -5.343 2.417 -0.103 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -5.355 0.957 -3.510 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -7.038 3.883 -0.912 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -7.124 1.401 -5.156 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -8.808 4.329 -2.556 1.00 0.00 H new ATOM 0 HZ PHE A 55 -8.856 3.085 -4.681 1.00 0.00 H new ATOM 770 N LYS A 56 -1.939 1.281 -2.015 1.00 0.00 N ATOM 771 CA LYS A 56 -1.115 0.496 -2.927 1.00 0.00 C ATOM 772 C LYS A 56 -1.541 -0.969 -2.920 1.00 0.00 C ATOM 773 O LYS A 56 -1.623 -1.598 -1.865 1.00 0.00 O ATOM 774 CB LYS A 56 0.361 0.610 -2.541 1.00 0.00 C ATOM 775 CG LYS A 56 0.933 2.004 -2.733 1.00 0.00 C ATOM 776 CD LYS A 56 1.457 2.202 -4.145 1.00 0.00 C ATOM 777 CE LYS A 56 2.301 3.463 -4.255 1.00 0.00 C ATOM 778 NZ LYS A 56 3.558 3.359 -3.462 1.00 0.00 N ATOM 0 H LYS A 56 -1.714 1.153 -1.028 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.252 0.892 -3.933 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.479 0.318 -1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.939 -0.096 -3.136 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.163 2.746 -2.522 1.00 0.00 H new ATOM 0 HG3 LYS A 56 1.739 2.169 -2.018 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.053 1.337 -4.438 1.00 0.00 H new ATOM 0 HD3 LYS A 56 0.619 2.262 -4.840 1.00 0.00 H new ATOM 0 HE2 LYS A 56 2.546 3.646 -5.301 1.00 0.00 H new ATOM 0 HE3 LYS A 56 1.722 4.319 -3.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 4.248 4.054 -3.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 3.353 3.548 -2.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 3.952 2.401 -3.560 1.00 0.00 H new ATOM 792 N CYS A 57 -1.810 -1.507 -4.105 1.00 0.00 N ATOM 793 CA CYS A 57 -2.226 -2.898 -4.237 1.00 0.00 C ATOM 794 C CYS A 57 -1.233 -3.685 -5.087 1.00 0.00 C ATOM 795 O CYS A 57 -1.135 -3.479 -6.297 1.00 0.00 O ATOM 796 CB CYS A 57 -3.622 -2.978 -4.859 1.00 0.00 C ATOM 797 SG CYS A 57 -4.723 -1.604 -4.393 1.00 0.00 S ATOM 0 H CYS A 57 -1.747 -1.000 -4.988 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.253 -3.339 -3.240 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -3.524 -2.999 -5.944 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -4.087 -3.918 -4.563 1.00 0.00 H new ATOM 802 N ASP A 58 -0.499 -4.588 -4.445 1.00 0.00 N ATOM 803 CA ASP A 58 0.486 -5.407 -5.142 1.00 0.00 C ATOM 804 C ASP A 58 0.213 -6.892 -4.919 1.00 0.00 C ATOM 805 O ASP A 58 -0.356 -7.298 -3.906 1.00 0.00 O ATOM 806 CB ASP A 58 1.897 -5.059 -4.667 1.00 0.00 C ATOM 807 CG ASP A 58 2.120 -5.406 -3.208 1.00 0.00 C ATOM 808 OD1 ASP A 58 1.849 -6.563 -2.826 1.00 0.00 O ATOM 809 OD2 ASP A 58 2.564 -4.519 -2.449 1.00 0.00 O ATOM 0 H ASP A 58 -0.568 -4.771 -3.444 1.00 0.00 H new ATOM 0 HA ASP A 58 0.408 -5.197 -6.209 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.625 -5.592 -5.279 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.074 -3.994 -4.815 1.00 0.00 H new ATOM 814 N PRO A 59 0.626 -7.722 -5.889 1.00 0.00 N ATOM 815 CA PRO A 59 0.436 -9.174 -5.822 1.00 0.00 C ATOM 816 C PRO A 59 1.312 -9.824 -4.757 1.00 0.00 C ATOM 817 O PRO A 59 2.485 -9.480 -4.608 1.00 0.00 O ATOM 818 CB PRO A 59 0.848 -9.650 -7.217 1.00 0.00 C ATOM 819 CG PRO A 59 1.789 -8.606 -7.711 1.00 0.00 C ATOM 820 CD PRO A 59 1.310 -7.306 -7.124 1.00 0.00 C ATOM 0 HA PRO A 59 -0.586 -9.440 -5.551 1.00 0.00 H new ATOM 0 HB2 PRO A 59 1.328 -10.628 -7.176 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -0.017 -9.746 -7.874 1.00 0.00 H new ATOM 0 HG2 PRO A 59 2.811 -8.822 -7.399 1.00 0.00 H new ATOM 0 HG3 PRO A 59 1.790 -8.566 -8.800 1.00 0.00 H new ATOM 0 HD2 PRO A 59 2.139 -6.629 -6.916 1.00 0.00 H new ATOM 0 HD3 PRO A 59 0.634 -6.784 -7.801 1.00 0.00 H new ATOM 828 N HIS A 60 0.735 -10.766 -4.017 1.00 0.00 N ATOM 829 CA HIS A 60 1.464 -11.466 -2.966 1.00 0.00 C ATOM 830 C HIS A 60 2.156 -12.709 -3.519 1.00 0.00 C ATOM 831 O HIS A 60 1.777 -13.225 -4.569 1.00 0.00 O ATOM 832 CB HIS A 60 0.516 -11.858 -1.832 1.00 0.00 C ATOM 833 CG HIS A 60 -0.668 -12.653 -2.289 1.00 0.00 C ATOM 834 ND1 HIS A 60 -0.846 -13.985 -1.977 1.00 0.00 N ATOM 835 CD2 HIS A 60 -1.738 -12.297 -3.038 1.00 0.00 C ATOM 836 CE1 HIS A 60 -1.974 -14.414 -2.516 1.00 0.00 C ATOM 837 NE2 HIS A 60 -2.534 -13.409 -3.165 1.00 0.00 N ATOM 0 H HIS A 60 -0.235 -11.062 -4.126 1.00 0.00 H new ATOM 0 HA HIS A 60 2.226 -10.791 -2.576 1.00 0.00 H new ATOM 0 HB2 HIS A 60 1.068 -12.437 -1.092 1.00 0.00 H new ATOM 0 HB3 HIS A 60 0.166 -10.954 -1.333 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -0.207 -14.550 -1.418 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -1.930 -11.320 -3.458 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -2.370 -15.416 -2.439 1.00 0.00 H new