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 Set 1.1: A 23 ASN : amide:sc= -0.775 X(o=-0.77,f=-0.65) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HE2:sc= -1.39 K(o=-1.4,f=-2.6!) USER MOD Single : A 26 ASN : amide:sc= -0.185 K(o=-0.18,f=-3.8!) USER MOD Single : A 28 LYS NZ :NH3+ 167:sc=-0.00963 (180deg=-0.148) 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=-0.47) USER MOD Single : A 39 ASN : amide:sc= -0.508 K(o=-0.51,f=0) USER MOD Single : A 41 GLN : amide:sc= -0.0882 X(o=-0.088,f=-0.37) USER MOD Single : A 42 MET CE :methyl 155:sc= -0.662 (180deg=-1.13) USER MOD Single : A 43 MET CE :methyl 140:sc= -3.76! (180deg=-4.7!) 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= -0.404 K(o=-0.4,f=-1.4) 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 Single : A 60 HIS : no HE2:sc= -0.0113 X(o=-0.011,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 198 N ARG A 18 -9.180 10.670 5.445 1.00 0.00 N ATOM 199 CA ARG A 18 -8.370 9.650 4.791 1.00 0.00 C ATOM 200 C ARG A 18 -9.092 8.305 4.784 1.00 0.00 C ATOM 201 O ARG A 18 -8.975 7.522 5.726 1.00 0.00 O ATOM 202 CB ARG A 18 -7.019 9.512 5.494 1.00 0.00 C ATOM 203 CG ARG A 18 -6.340 10.842 5.775 1.00 0.00 C ATOM 204 CD ARG A 18 -4.895 10.650 6.208 1.00 0.00 C ATOM 205 NE ARG A 18 -4.775 10.470 7.652 1.00 0.00 N ATOM 206 CZ ARG A 18 -3.631 10.591 8.315 1.00 0.00 C ATOM 207 NH1 ARG A 18 -2.514 10.892 7.667 1.00 0.00 N ATOM 208 NH2 ARG A 18 -3.602 10.413 9.630 1.00 0.00 N ATOM 0 HA ARG A 18 -8.204 9.960 3.759 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.161 8.980 6.435 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.360 8.900 4.879 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.373 11.465 4.881 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.887 11.373 6.554 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.476 9.782 5.699 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.307 11.515 5.900 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.616 10.239 8.180 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.532 11.031 6.657 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -1.637 10.984 8.179 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.459 10.183 10.133 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.722 10.506 10.138 1.00 0.00 H new ATOM 222 N TRP A 19 -9.837 8.045 3.715 1.00 0.00 N ATOM 223 CA TRP A 19 -10.577 6.795 3.586 1.00 0.00 C ATOM 224 C TRP A 19 -10.331 6.155 2.225 1.00 0.00 C ATOM 225 O TRP A 19 -10.032 6.843 1.248 1.00 0.00 O ATOM 226 CB TRP A 19 -12.074 7.043 3.784 1.00 0.00 C ATOM 227 CG TRP A 19 -12.401 7.682 5.099 1.00 0.00 C ATOM 228 CD1 TRP A 19 -12.212 8.990 5.445 1.00 0.00 C ATOM 229 CD2 TRP A 19 -12.974 7.041 6.245 1.00 0.00 C ATOM 230 NE1 TRP A 19 -12.633 9.200 6.736 1.00 0.00 N ATOM 231 CE2 TRP A 19 -13.104 8.021 7.248 1.00 0.00 C ATOM 232 CE3 TRP A 19 -13.390 5.736 6.519 1.00 0.00 C ATOM 233 CZ2 TRP A 19 -13.633 7.733 8.504 1.00 0.00 C ATOM 234 CZ3 TRP A 19 -13.914 5.452 7.766 1.00 0.00 C ATOM 235 CH2 TRP A 19 -14.032 6.447 8.746 1.00 0.00 C ATOM 0 H TRP A 19 -9.944 8.683 2.926 1.00 0.00 H new ATOM 0 HA TRP A 19 -10.224 6.111 4.357 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -12.439 7.679 2.978 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -12.605 6.094 3.707 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -11.793 9.747 4.799 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -12.600 10.090 7.233 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -13.304 4.963 5.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -13.725 8.498 9.260 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -14.238 4.446 7.989 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -14.446 6.194 9.711 1.00 0.00 H new ATOM 246 N CYS A 20 -10.458 4.833 2.165 1.00 0.00 N ATOM 247 CA CYS A 20 -10.249 4.099 0.923 1.00 0.00 C ATOM 248 C CYS A 20 -11.563 3.520 0.406 1.00 0.00 C ATOM 249 O CYS A 20 -12.187 2.686 1.062 1.00 0.00 O ATOM 250 CB CYS A 20 -9.233 2.976 1.135 1.00 0.00 C ATOM 251 SG CYS A 20 -7.540 3.558 1.472 1.00 0.00 S ATOM 0 H CYS A 20 -10.705 4.248 2.963 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.861 4.795 0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.564 2.354 1.966 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.218 2.342 0.248 1.00 0.00 H new ATOM 256 N HIS A 21 -11.977 3.969 -0.775 1.00 0.00 N ATOM 257 CA HIS A 21 -13.216 3.496 -1.382 1.00 0.00 C ATOM 258 C HIS A 21 -12.929 2.703 -2.653 1.00 0.00 C ATOM 259 O HIS A 21 -12.571 3.272 -3.684 1.00 0.00 O ATOM 260 CB HIS A 21 -14.136 4.675 -1.698 1.00 0.00 C ATOM 261 CG HIS A 21 -15.588 4.307 -1.738 1.00 0.00 C ATOM 262 ND1 HIS A 21 -16.537 4.900 -0.932 1.00 0.00 N ATOM 263 CD2 HIS A 21 -16.251 3.403 -2.496 1.00 0.00 C ATOM 264 CE1 HIS A 21 -17.721 4.374 -1.191 1.00 0.00 C ATOM 265 NE2 HIS A 21 -17.575 3.464 -2.136 1.00 0.00 N ATOM 0 H HIS A 21 -11.472 4.660 -1.330 1.00 0.00 H new ATOM 0 HA HIS A 21 -13.714 2.838 -0.669 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -13.987 5.453 -0.949 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -13.851 5.100 -2.660 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -16.354 5.630 -0.244 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -15.820 2.755 -3.244 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -18.650 4.643 -0.711 1.00 0.00 H new ATOM 274 N ASP A 22 -13.090 1.387 -2.572 1.00 0.00 N ATOM 275 CA ASP A 22 -12.849 0.515 -3.717 1.00 0.00 C ATOM 276 C ASP A 22 -14.116 -0.243 -4.099 1.00 0.00 C ATOM 277 O ASP A 22 -14.557 -0.197 -5.246 1.00 0.00 O ATOM 278 CB ASP A 22 -11.723 -0.472 -3.405 1.00 0.00 C ATOM 279 CG ASP A 22 -11.216 -1.182 -4.645 1.00 0.00 C ATOM 280 OD1 ASP A 22 -12.040 -1.493 -5.529 1.00 0.00 O ATOM 281 OD2 ASP A 22 -9.994 -1.427 -4.730 1.00 0.00 O ATOM 0 H ASP A 22 -13.386 0.900 -1.726 1.00 0.00 H new ATOM 0 HA ASP A 22 -12.552 1.138 -4.561 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.898 0.060 -2.932 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -12.080 -1.211 -2.687 1.00 0.00 H new ATOM 286 N ASN A 23 -14.697 -0.941 -3.128 1.00 0.00 N ATOM 287 CA ASN A 23 -15.913 -1.711 -3.363 1.00 0.00 C ATOM 288 C ASN A 23 -16.985 -1.363 -2.335 1.00 0.00 C ATOM 289 O ASN A 23 -17.636 -2.245 -1.778 1.00 0.00 O ATOM 290 CB ASN A 23 -15.610 -3.210 -3.313 1.00 0.00 C ATOM 291 CG ASN A 23 -14.733 -3.583 -2.134 1.00 0.00 C ATOM 292 OD1 ASN A 23 -13.521 -3.365 -2.154 1.00 0.00 O ATOM 293 ND2 ASN A 23 -15.342 -4.150 -1.099 1.00 0.00 N ATOM 0 H ASN A 23 -14.345 -0.989 -2.172 1.00 0.00 H new ATOM 0 HA ASN A 23 -16.289 -1.456 -4.354 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -16.546 -3.765 -3.256 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -15.117 -3.509 -4.238 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -14.803 -4.424 -0.277 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -16.349 -4.312 -1.126 1.00 0.00 H new ATOM 300 N GLY A 24 -17.162 -0.068 -2.088 1.00 0.00 N ATOM 301 CA GLY A 24 -18.156 0.375 -1.128 1.00 0.00 C ATOM 302 C GLY A 24 -17.839 -0.076 0.284 1.00 0.00 C ATOM 303 O GLY A 24 -18.726 -0.515 1.017 1.00 0.00 O ATOM 0 H GLY A 24 -16.635 0.682 -2.536 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -18.221 1.463 -1.153 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -19.134 -0.010 -1.418 1.00 0.00 H new ATOM 307 N VAL A 25 -16.571 0.030 0.667 1.00 0.00 N ATOM 308 CA VAL A 25 -16.139 -0.371 2.001 1.00 0.00 C ATOM 309 C VAL A 25 -15.177 0.650 2.597 1.00 0.00 C ATOM 310 O VAL A 25 -14.321 1.192 1.899 1.00 0.00 O ATOM 311 CB VAL A 25 -15.456 -1.751 1.978 1.00 0.00 C ATOM 312 CG1 VAL A 25 -14.982 -2.136 3.371 1.00 0.00 C ATOM 313 CG2 VAL A 25 -16.400 -2.804 1.418 1.00 0.00 C ATOM 0 H VAL A 25 -15.824 0.390 0.073 1.00 0.00 H new ATOM 0 HA VAL A 25 -17.034 -0.427 2.620 1.00 0.00 H new ATOM 0 HB VAL A 25 -14.584 -1.694 1.326 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -14.502 -3.114 3.335 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -14.268 -1.395 3.730 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -15.836 -2.176 4.048 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -15.900 -3.773 1.409 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -17.292 -2.861 2.042 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -16.685 -2.533 0.401 1.00 0.00 H new ATOM 323 N ASN A 26 -15.324 0.908 3.892 1.00 0.00 N ATOM 324 CA ASN A 26 -14.468 1.865 4.584 1.00 0.00 C ATOM 325 C ASN A 26 -13.373 1.148 5.368 1.00 0.00 C ATOM 326 O ASN A 26 -13.657 0.344 6.256 1.00 0.00 O ATOM 327 CB ASN A 26 -15.300 2.736 5.527 1.00 0.00 C ATOM 328 CG ASN A 26 -16.340 3.557 4.789 1.00 0.00 C ATOM 329 OD1 ASN A 26 -16.555 3.375 3.591 1.00 0.00 O ATOM 330 ND2 ASN A 26 -16.992 4.466 5.505 1.00 0.00 N ATOM 0 H ASN A 26 -16.028 0.468 4.484 1.00 0.00 H new ATOM 0 HA ASN A 26 -13.996 2.501 3.835 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -15.796 2.101 6.261 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.638 3.404 6.079 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -17.704 5.048 5.064 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -16.781 4.582 6.496 1.00 0.00 H new ATOM 337 N TYR A 27 -12.123 1.446 5.034 1.00 0.00 N ATOM 338 CA TYR A 27 -10.985 0.829 5.705 1.00 0.00 C ATOM 339 C TYR A 27 -10.217 1.856 6.532 1.00 0.00 C ATOM 340 O TYR A 27 -10.272 3.055 6.260 1.00 0.00 O ATOM 341 CB TYR A 27 -10.051 0.181 4.681 1.00 0.00 C ATOM 342 CG TYR A 27 -10.726 -0.864 3.822 1.00 0.00 C ATOM 343 CD1 TYR A 27 -11.017 -2.125 4.327 1.00 0.00 C ATOM 344 CD2 TYR A 27 -11.075 -0.589 2.505 1.00 0.00 C ATOM 345 CE1 TYR A 27 -11.633 -3.083 3.545 1.00 0.00 C ATOM 346 CE2 TYR A 27 -11.693 -1.540 1.716 1.00 0.00 C ATOM 347 CZ TYR A 27 -11.969 -2.786 2.241 1.00 0.00 C ATOM 348 OH TYR A 27 -12.584 -3.737 1.459 1.00 0.00 O ATOM 0 H TYR A 27 -11.872 2.111 4.303 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.366 0.060 6.377 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.638 0.957 4.037 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.213 -0.278 5.205 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.757 -2.361 5.348 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.859 0.385 2.091 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.850 -4.059 3.953 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.958 -1.310 0.695 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.754 -3.367 0.567 1.00 0.00 H new ATOM 358 N LYS A 28 -9.501 1.376 7.543 1.00 0.00 N ATOM 359 CA LYS A 28 -8.719 2.250 8.410 1.00 0.00 C ATOM 360 C LYS A 28 -7.296 2.407 7.884 1.00 0.00 C ATOM 361 O LYS A 28 -6.684 1.442 7.425 1.00 0.00 O ATOM 362 CB LYS A 28 -8.689 1.693 9.835 1.00 0.00 C ATOM 363 CG LYS A 28 -10.013 1.822 10.567 1.00 0.00 C ATOM 364 CD LYS A 28 -10.172 3.197 11.195 1.00 0.00 C ATOM 365 CE LYS A 28 -11.457 3.296 12.002 1.00 0.00 C ATOM 366 NZ LYS A 28 -11.422 2.427 13.211 1.00 0.00 N ATOM 0 H LYS A 28 -9.446 0.386 7.782 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.194 3.231 8.419 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.404 0.641 9.799 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.917 2.213 10.403 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.833 1.642 9.872 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.078 1.058 11.341 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.319 3.404 11.841 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.172 3.957 10.414 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.617 4.331 12.303 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.302 3.012 11.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.207 2.682 13.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.516 1.431 12.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.518 2.560 13.708 1.00 0.00 H new ATOM 380 N ILE A 29 -6.776 3.628 7.955 1.00 0.00 N ATOM 381 CA ILE A 29 -5.424 3.909 7.487 1.00 0.00 C ATOM 382 C ILE A 29 -4.431 2.886 8.028 1.00 0.00 C ATOM 383 O ILE A 29 -4.194 2.811 9.232 1.00 0.00 O ATOM 384 CB ILE A 29 -4.967 5.320 7.903 1.00 0.00 C ATOM 385 CG1 ILE A 29 -5.949 6.372 7.384 1.00 0.00 C ATOM 386 CG2 ILE A 29 -3.564 5.596 7.386 1.00 0.00 C ATOM 387 CD1 ILE A 29 -5.966 6.490 5.876 1.00 0.00 C ATOM 0 H ILE A 29 -7.270 4.437 8.332 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.448 3.849 6.399 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.949 5.374 8.992 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.952 6.125 7.732 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.692 7.340 7.813 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.255 6.597 7.688 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.873 4.862 7.801 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.557 5.527 6.298 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.684 7.254 5.579 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.973 6.768 5.522 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.253 5.533 5.439 1.00 0.00 H new ATOM 399 N GLY A 30 -3.852 2.098 7.126 1.00 0.00 N ATOM 400 CA GLY A 30 -2.890 1.090 7.531 1.00 0.00 C ATOM 401 C GLY A 30 -3.422 -0.319 7.365 1.00 0.00 C ATOM 402 O GLY A 30 -2.656 -1.256 7.140 1.00 0.00 O ATOM 0 H GLY A 30 -4.032 2.140 6.123 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -1.980 1.203 6.942 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.617 1.251 8.574 1.00 0.00 H new ATOM 406 N GLU A 31 -4.738 -0.470 7.477 1.00 0.00 N ATOM 407 CA GLU A 31 -5.370 -1.777 7.340 1.00 0.00 C ATOM 408 C GLU A 31 -5.024 -2.411 5.996 1.00 0.00 C ATOM 409 O GLU A 31 -4.353 -1.801 5.163 1.00 0.00 O ATOM 410 CB GLU A 31 -6.889 -1.651 7.481 1.00 0.00 C ATOM 411 CG GLU A 31 -7.379 -1.767 8.915 1.00 0.00 C ATOM 412 CD GLU A 31 -8.875 -2.001 9.002 1.00 0.00 C ATOM 413 OE1 GLU A 31 -9.627 -1.313 8.281 1.00 0.00 O ATOM 414 OE2 GLU A 31 -9.293 -2.872 9.793 1.00 0.00 O ATOM 0 H GLU A 31 -5.386 0.295 7.662 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.990 -2.420 8.134 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.205 -0.690 7.075 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.367 -2.424 6.879 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.857 -2.587 9.408 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.125 -0.856 9.457 1.00 0.00 H new ATOM 421 N LYS A 32 -5.486 -3.640 5.792 1.00 0.00 N ATOM 422 CA LYS A 32 -5.228 -4.358 4.549 1.00 0.00 C ATOM 423 C LYS A 32 -6.431 -5.207 4.151 1.00 0.00 C ATOM 424 O LYS A 32 -7.031 -5.881 4.988 1.00 0.00 O ATOM 425 CB LYS A 32 -3.991 -5.247 4.698 1.00 0.00 C ATOM 426 CG LYS A 32 -2.750 -4.493 5.146 1.00 0.00 C ATOM 427 CD LYS A 32 -2.635 -4.457 6.660 1.00 0.00 C ATOM 428 CE LYS A 32 -1.310 -3.858 7.105 1.00 0.00 C ATOM 429 NZ LYS A 32 -1.227 -3.732 8.586 1.00 0.00 N ATOM 0 H LYS A 32 -6.041 -4.160 6.472 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.049 -3.623 3.764 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.206 -6.036 5.418 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.786 -5.733 3.744 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.864 -4.967 4.724 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.782 -3.475 4.758 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.457 -3.873 7.074 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -2.730 -5.468 7.057 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.491 -4.482 6.747 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.184 -2.876 6.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.309 -3.320 8.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.993 -3.116 8.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.321 -4.672 9.020 1.00 0.00 H new ATOM 443 N TRP A 33 -6.777 -5.169 2.869 1.00 0.00 N ATOM 444 CA TRP A 33 -7.908 -5.936 2.360 1.00 0.00 C ATOM 445 C TRP A 33 -7.539 -6.659 1.070 1.00 0.00 C ATOM 446 O TRP A 33 -6.445 -6.475 0.535 1.00 0.00 O ATOM 447 CB TRP A 33 -9.107 -5.017 2.119 1.00 0.00 C ATOM 448 CG TRP A 33 -8.931 -4.108 0.941 1.00 0.00 C ATOM 449 CD1 TRP A 33 -9.195 -4.400 -0.367 1.00 0.00 C ATOM 450 CD2 TRP A 33 -8.449 -2.759 0.963 1.00 0.00 C ATOM 451 NE1 TRP A 33 -8.907 -3.315 -1.159 1.00 0.00 N ATOM 452 CE2 TRP A 33 -8.449 -2.295 -0.367 1.00 0.00 C ATOM 453 CE3 TRP A 33 -8.020 -1.898 1.977 1.00 0.00 C ATOM 454 CZ2 TRP A 33 -8.035 -1.010 -0.706 1.00 0.00 C ATOM 455 CZ3 TRP A 33 -7.610 -0.623 1.638 1.00 0.00 C ATOM 456 CH2 TRP A 33 -7.620 -0.188 0.306 1.00 0.00 C ATOM 0 H TRP A 33 -6.291 -4.616 2.164 1.00 0.00 H new ATOM 0 HA TRP A 33 -8.175 -6.682 3.109 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -9.998 -5.626 1.969 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -9.279 -4.415 3.011 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.575 -5.345 -0.726 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -9.016 -3.275 -2.172 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -8.009 -2.223 3.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -8.041 -0.674 -1.732 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -7.276 0.050 2.413 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -7.294 0.815 0.074 1.00 0.00 H new ATOM 467 N ASP A 34 -8.457 -7.482 0.574 1.00 0.00 N ATOM 468 CA ASP A 34 -8.227 -8.232 -0.655 1.00 0.00 C ATOM 469 C ASP A 34 -9.276 -7.885 -1.707 1.00 0.00 C ATOM 470 O ASP A 34 -10.451 -7.700 -1.390 1.00 0.00 O ATOM 471 CB ASP A 34 -8.249 -9.735 -0.372 1.00 0.00 C ATOM 472 CG ASP A 34 -7.246 -10.139 0.690 1.00 0.00 C ATOM 473 OD1 ASP A 34 -6.030 -10.051 0.420 1.00 0.00 O ATOM 474 OD2 ASP A 34 -7.676 -10.544 1.790 1.00 0.00 O ATOM 0 H ASP A 34 -9.367 -7.646 1.004 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.246 -7.957 -1.041 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -9.249 -10.027 -0.053 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.037 -10.278 -1.293 1.00 0.00 H new ATOM 479 N ARG A 35 -8.842 -7.796 -2.960 1.00 0.00 N ATOM 480 CA ARG A 35 -9.743 -7.468 -4.059 1.00 0.00 C ATOM 481 C ARG A 35 -9.266 -8.105 -5.361 1.00 0.00 C ATOM 482 O ARG A 35 -8.191 -8.702 -5.413 1.00 0.00 O ATOM 483 CB ARG A 35 -9.845 -5.951 -4.228 1.00 0.00 C ATOM 484 CG ARG A 35 -8.497 -5.249 -4.255 1.00 0.00 C ATOM 485 CD ARG A 35 -7.943 -5.161 -5.669 1.00 0.00 C ATOM 486 NE ARG A 35 -8.796 -4.357 -6.541 1.00 0.00 N ATOM 487 CZ ARG A 35 -8.452 -3.991 -7.771 1.00 0.00 C ATOM 488 NH1 ARG A 35 -7.279 -4.355 -8.270 1.00 0.00 N ATOM 489 NH2 ARG A 35 -9.282 -3.259 -8.503 1.00 0.00 N ATOM 0 H ARG A 35 -7.873 -7.946 -3.240 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.729 -7.867 -3.819 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -10.378 -5.732 -5.153 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -10.442 -5.542 -3.412 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.599 -4.246 -3.840 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.793 -5.786 -3.620 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.943 -4.728 -5.640 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.844 -6.164 -6.083 1.00 0.00 H new ATOM 0 HE ARG A 35 -9.705 -4.061 -6.186 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.639 -4.917 -7.709 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.017 -4.073 -9.215 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -10.185 -2.977 -8.121 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.017 -2.978 -9.447 1.00 0.00 H new ATOM 503 N GLN A 36 -10.073 -7.973 -6.409 1.00 0.00 N ATOM 504 CA GLN A 36 -9.733 -8.536 -7.710 1.00 0.00 C ATOM 505 C GLN A 36 -8.573 -7.777 -8.346 1.00 0.00 C ATOM 506 O GLN A 36 -8.576 -6.548 -8.397 1.00 0.00 O ATOM 507 CB GLN A 36 -10.950 -8.502 -8.637 1.00 0.00 C ATOM 508 CG GLN A 36 -10.669 -9.044 -10.029 1.00 0.00 C ATOM 509 CD GLN A 36 -11.920 -9.147 -10.879 1.00 0.00 C ATOM 510 OE1 GLN A 36 -12.880 -8.400 -10.685 1.00 0.00 O ATOM 511 NE2 GLN A 36 -11.917 -10.076 -11.828 1.00 0.00 N ATOM 0 H GLN A 36 -10.966 -7.481 -6.382 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.427 -9.571 -7.561 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.756 -9.081 -8.186 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -11.304 -7.475 -8.721 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -9.948 -8.397 -10.528 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.209 -10.029 -9.945 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.100 -10.674 -11.954 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -12.732 -10.192 -12.431 1.00 0.00 H new ATOM 520 N GLY A 37 -7.581 -8.520 -8.830 1.00 0.00 N ATOM 521 CA GLY A 37 -6.428 -7.900 -9.455 1.00 0.00 C ATOM 522 C GLY A 37 -6.292 -8.272 -10.918 1.00 0.00 C ATOM 523 O GLY A 37 -7.265 -8.673 -11.556 1.00 0.00 O ATOM 0 H GLY A 37 -7.556 -9.539 -8.800 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.508 -6.817 -9.365 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.525 -8.198 -8.922 1.00 0.00 H new ATOM 527 N GLU A 38 -5.082 -8.137 -11.452 1.00 0.00 N ATOM 528 CA GLU A 38 -4.823 -8.460 -12.850 1.00 0.00 C ATOM 529 C GLU A 38 -5.103 -9.934 -13.128 1.00 0.00 C ATOM 530 O GLU A 38 -4.642 -10.812 -12.400 1.00 0.00 O ATOM 531 CB GLU A 38 -3.375 -8.127 -13.215 1.00 0.00 C ATOM 532 CG GLU A 38 -3.183 -6.700 -13.701 1.00 0.00 C ATOM 533 CD GLU A 38 -3.898 -6.429 -15.010 1.00 0.00 C ATOM 534 OE1 GLU A 38 -3.475 -6.989 -16.043 1.00 0.00 O ATOM 535 OE2 GLU A 38 -4.880 -5.657 -15.002 1.00 0.00 O ATOM 0 H GLU A 38 -4.266 -7.806 -10.937 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.492 -7.858 -13.465 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -2.742 -8.293 -12.343 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.037 -8.815 -13.990 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.549 -6.009 -12.942 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.118 -6.502 -13.825 1.00 0.00 H new ATOM 542 N ASN A 39 -5.862 -10.197 -14.187 1.00 0.00 N ATOM 543 CA ASN A 39 -6.205 -11.564 -14.562 1.00 0.00 C ATOM 544 C ASN A 39 -6.933 -12.274 -13.424 1.00 0.00 C ATOM 545 O ASN A 39 -6.686 -13.448 -13.152 1.00 0.00 O ATOM 546 CB ASN A 39 -4.943 -12.343 -14.939 1.00 0.00 C ATOM 547 CG ASN A 39 -4.359 -11.892 -16.263 1.00 0.00 C ATOM 548 OD1 ASN A 39 -4.355 -12.641 -17.240 1.00 0.00 O ATOM 549 ND2 ASN A 39 -3.862 -10.661 -16.302 1.00 0.00 N ATOM 0 H ASN A 39 -6.251 -9.481 -14.801 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.870 -11.522 -15.425 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -4.196 -12.220 -14.155 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.178 -13.406 -14.992 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -3.456 -10.302 -17.166 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.886 -10.075 -15.468 1.00 0.00 H new ATOM 556 N GLY A 40 -7.833 -11.552 -12.763 1.00 0.00 N ATOM 557 CA GLY A 40 -8.584 -12.128 -11.663 1.00 0.00 C ATOM 558 C GLY A 40 -7.687 -12.766 -10.621 1.00 0.00 C ATOM 559 O GLY A 40 -7.908 -13.909 -10.220 1.00 0.00 O ATOM 0 H GLY A 40 -8.055 -10.578 -12.970 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -9.187 -11.351 -11.193 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -9.275 -12.877 -12.051 1.00 0.00 H new ATOM 563 N GLN A 41 -6.674 -12.027 -10.182 1.00 0.00 N ATOM 564 CA GLN A 41 -5.739 -12.529 -9.182 1.00 0.00 C ATOM 565 C GLN A 41 -5.940 -11.821 -7.846 1.00 0.00 C ATOM 566 O GLN A 41 -5.882 -10.594 -7.768 1.00 0.00 O ATOM 567 CB GLN A 41 -4.298 -12.344 -9.660 1.00 0.00 C ATOM 568 CG GLN A 41 -3.927 -13.237 -10.833 1.00 0.00 C ATOM 569 CD GLN A 41 -2.442 -13.212 -11.137 1.00 0.00 C ATOM 570 OE1 GLN A 41 -2.029 -12.865 -12.244 1.00 0.00 O ATOM 571 NE2 GLN A 41 -1.630 -13.582 -10.153 1.00 0.00 N ATOM 0 H GLN A 41 -6.479 -11.079 -10.503 1.00 0.00 H new ATOM 0 HA GLN A 41 -5.933 -13.592 -9.042 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -4.150 -11.303 -9.946 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.620 -12.547 -8.831 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -4.233 -14.261 -10.617 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -4.481 -12.919 -11.716 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -2.016 -13.862 -9.251 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -0.621 -13.586 -10.299 1.00 0.00 H new ATOM 580 N MET A 42 -6.175 -12.603 -6.797 1.00 0.00 N ATOM 581 CA MET A 42 -6.383 -12.049 -5.464 1.00 0.00 C ATOM 582 C MET A 42 -5.185 -11.211 -5.030 1.00 0.00 C ATOM 583 O MET A 42 -4.096 -11.739 -4.804 1.00 0.00 O ATOM 584 CB MET A 42 -6.626 -13.173 -4.454 1.00 0.00 C ATOM 585 CG MET A 42 -8.073 -13.637 -4.398 1.00 0.00 C ATOM 586 SD MET A 42 -8.534 -14.281 -2.778 1.00 0.00 S ATOM 587 CE MET A 42 -8.630 -12.766 -1.827 1.00 0.00 C ATOM 0 H MET A 42 -6.226 -13.621 -6.844 1.00 0.00 H new ATOM 0 HA MET A 42 -7.261 -11.404 -5.499 1.00 0.00 H new ATOM 0 HB2 MET A 42 -5.990 -14.022 -4.707 1.00 0.00 H new ATOM 0 HB3 MET A 42 -6.324 -12.832 -3.464 1.00 0.00 H new ATOM 0 HG2 MET A 42 -8.728 -12.804 -4.653 1.00 0.00 H new ATOM 0 HG3 MET A 42 -8.232 -14.409 -5.150 1.00 0.00 H new ATOM 0 HE1 MET A 42 -9.302 -12.909 -0.981 1.00 0.00 H new ATOM 0 HE2 MET A 42 -7.638 -12.502 -1.461 1.00 0.00 H new ATOM 0 HE3 MET A 42 -9.009 -11.963 -2.459 1.00 0.00 H new ATOM 597 N MET A 43 -5.393 -9.903 -4.917 1.00 0.00 N ATOM 598 CA MET A 43 -4.329 -8.993 -4.509 1.00 0.00 C ATOM 599 C MET A 43 -4.643 -8.361 -3.157 1.00 0.00 C ATOM 600 O MET A 43 -5.796 -8.331 -2.728 1.00 0.00 O ATOM 601 CB MET A 43 -4.132 -7.901 -5.562 1.00 0.00 C ATOM 602 CG MET A 43 -3.621 -8.426 -6.894 1.00 0.00 C ATOM 603 SD MET A 43 -2.958 -7.121 -7.947 1.00 0.00 S ATOM 604 CE MET A 43 -1.744 -6.387 -6.853 1.00 0.00 C ATOM 0 H MET A 43 -6.288 -9.450 -5.102 1.00 0.00 H new ATOM 0 HA MET A 43 -3.408 -9.569 -4.416 1.00 0.00 H new ATOM 0 HB2 MET A 43 -5.080 -7.388 -5.723 1.00 0.00 H new ATOM 0 HB3 MET A 43 -3.430 -7.161 -5.179 1.00 0.00 H new ATOM 0 HG2 MET A 43 -2.846 -9.171 -6.713 1.00 0.00 H new ATOM 0 HG3 MET A 43 -4.433 -8.932 -7.416 1.00 0.00 H new ATOM 0 HE1 MET A 43 -0.847 -6.137 -7.420 1.00 0.00 H new ATOM 0 HE2 MET A 43 -2.156 -5.481 -6.408 1.00 0.00 H new ATOM 0 HE3 MET A 43 -1.489 -7.095 -6.065 1.00 0.00 H new ATOM 614 N SER A 44 -3.609 -7.858 -2.490 1.00 0.00 N ATOM 615 CA SER A 44 -3.774 -7.230 -1.184 1.00 0.00 C ATOM 616 C SER A 44 -3.406 -5.751 -1.241 1.00 0.00 C ATOM 617 O SER A 44 -2.304 -5.389 -1.655 1.00 0.00 O ATOM 618 CB SER A 44 -2.912 -7.942 -0.140 1.00 0.00 C ATOM 619 OG SER A 44 -3.024 -7.316 1.127 1.00 0.00 O ATOM 0 H SER A 44 -2.648 -7.873 -2.832 1.00 0.00 H new ATOM 0 HA SER A 44 -4.822 -7.314 -0.898 1.00 0.00 H new ATOM 0 HB2 SER A 44 -3.218 -8.985 -0.062 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.870 -7.938 -0.460 1.00 0.00 H new ATOM 0 HG SER A 44 -2.465 -7.791 1.777 1.00 0.00 H new ATOM 625 N CYS A 45 -4.337 -4.899 -0.824 1.00 0.00 N ATOM 626 CA CYS A 45 -4.113 -3.459 -0.828 1.00 0.00 C ATOM 627 C CYS A 45 -3.925 -2.934 0.593 1.00 0.00 C ATOM 628 O CYS A 45 -4.431 -3.514 1.554 1.00 0.00 O ATOM 629 CB CYS A 45 -5.286 -2.741 -1.497 1.00 0.00 C ATOM 630 SG CYS A 45 -5.742 -3.420 -3.125 1.00 0.00 S ATOM 0 H CYS A 45 -5.254 -5.182 -0.479 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.203 -3.260 -1.394 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -6.153 -2.792 -0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.035 -1.687 -1.612 1.00 0.00 H new ATOM 635 N THR A 46 -3.193 -1.831 0.718 1.00 0.00 N ATOM 636 CA THR A 46 -2.937 -1.228 2.020 1.00 0.00 C ATOM 637 C THR A 46 -3.258 0.262 2.008 1.00 0.00 C ATOM 638 O THR A 46 -2.668 1.029 1.247 1.00 0.00 O ATOM 639 CB THR A 46 -1.470 -1.422 2.451 1.00 0.00 C ATOM 640 OG1 THR A 46 -1.135 -2.814 2.435 1.00 0.00 O ATOM 641 CG2 THR A 46 -1.235 -0.854 3.842 1.00 0.00 C ATOM 0 H THR A 46 -2.767 -1.337 -0.067 1.00 0.00 H new ATOM 0 HA THR A 46 -3.588 -1.732 2.735 1.00 0.00 H new ATOM 0 HB THR A 46 -0.833 -0.888 1.746 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.201 -2.929 2.708 1.00 0.00 H new ATOM 0 HG21 THR A 46 -0.193 -1.003 4.124 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.463 0.212 3.843 1.00 0.00 H new ATOM 0 HG23 THR A 46 -1.881 -1.364 4.557 1.00 0.00 H new ATOM 649 N CYS A 47 -4.196 0.667 2.858 1.00 0.00 N ATOM 650 CA CYS A 47 -4.597 2.066 2.946 1.00 0.00 C ATOM 651 C CYS A 47 -3.459 2.924 3.491 1.00 0.00 C ATOM 652 O CYS A 47 -3.041 2.764 4.639 1.00 0.00 O ATOM 653 CB CYS A 47 -5.831 2.209 3.839 1.00 0.00 C ATOM 654 SG CYS A 47 -6.882 3.640 3.429 1.00 0.00 S ATOM 0 H CYS A 47 -4.693 0.045 3.496 1.00 0.00 H new ATOM 0 HA CYS A 47 -4.841 2.412 1.942 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.428 1.300 3.765 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.508 2.294 4.877 1.00 0.00 H new ATOM 659 N LEU A 48 -2.962 3.834 2.661 1.00 0.00 N ATOM 660 CA LEU A 48 -1.872 4.719 3.059 1.00 0.00 C ATOM 661 C LEU A 48 -2.412 6.038 3.603 1.00 0.00 C ATOM 662 O LEU A 48 -2.116 6.423 4.733 1.00 0.00 O ATOM 663 CB LEU A 48 -0.945 4.985 1.871 1.00 0.00 C ATOM 664 CG LEU A 48 -0.237 3.763 1.286 1.00 0.00 C ATOM 665 CD1 LEU A 48 0.522 4.140 0.023 1.00 0.00 C ATOM 666 CD2 LEU A 48 0.705 3.150 2.313 1.00 0.00 C ATOM 0 H LEU A 48 -3.296 3.979 1.708 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.307 4.226 3.850 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.528 5.456 1.079 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.188 5.705 2.181 1.00 0.00 H new ATOM 0 HG LEU A 48 -0.991 3.021 1.025 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.020 3.258 -0.379 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.175 4.532 -0.717 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.266 4.900 0.259 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.200 2.281 1.879 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.454 3.886 2.605 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.136 2.843 3.191 1.00 0.00 H new ATOM 678 N GLY A 49 -3.209 6.725 2.790 1.00 0.00 N ATOM 679 CA GLY A 49 -3.780 7.992 3.208 1.00 0.00 C ATOM 680 C GLY A 49 -2.931 9.177 2.789 1.00 0.00 C ATOM 681 O GLY A 49 -2.453 9.935 3.631 1.00 0.00 O ATOM 0 H GLY A 49 -3.469 6.427 1.850 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.778 8.095 2.782 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -3.894 7.996 4.292 1.00 0.00 H new ATOM 685 N ASN A 50 -2.742 9.335 1.483 1.00 0.00 N ATOM 686 CA ASN A 50 -1.943 10.434 0.954 1.00 0.00 C ATOM 687 C ASN A 50 -2.729 11.227 -0.086 1.00 0.00 C ATOM 688 O ASN A 50 -2.836 12.450 0.000 1.00 0.00 O ATOM 689 CB ASN A 50 -0.650 9.900 0.334 1.00 0.00 C ATOM 690 CG ASN A 50 -0.043 8.772 1.145 1.00 0.00 C ATOM 691 OD1 ASN A 50 -0.066 8.795 2.376 1.00 0.00 O ATOM 692 ND2 ASN A 50 0.505 7.777 0.457 1.00 0.00 N ATOM 0 H ASN A 50 -3.131 8.716 0.772 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.694 11.100 1.781 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.854 9.548 -0.677 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.072 10.712 0.250 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.929 6.990 0.948 1.00 0.00 H new ATOM 0 HD22 ASN A 50 0.501 7.799 -0.563 1.00 0.00 H new ATOM 699 N GLY A 51 -3.280 10.521 -1.069 1.00 0.00 N ATOM 700 CA GLY A 51 -4.049 11.174 -2.111 1.00 0.00 C ATOM 701 C GLY A 51 -5.526 10.837 -2.040 1.00 0.00 C ATOM 702 O GLY A 51 -5.945 9.759 -2.460 1.00 0.00 O ATOM 0 H GLY A 51 -3.207 9.508 -1.162 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -3.922 12.253 -2.030 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.659 10.879 -3.085 1.00 0.00 H new ATOM 706 N LYS A 52 -6.316 11.761 -1.503 1.00 0.00 N ATOM 707 CA LYS A 52 -7.755 11.557 -1.377 1.00 0.00 C ATOM 708 C LYS A 52 -8.074 10.093 -1.091 1.00 0.00 C ATOM 709 O LYS A 52 -9.095 9.572 -1.537 1.00 0.00 O ATOM 710 CB LYS A 52 -8.468 12.006 -2.654 1.00 0.00 C ATOM 711 CG LYS A 52 -8.024 11.253 -3.896 1.00 0.00 C ATOM 712 CD LYS A 52 -8.435 11.980 -5.165 1.00 0.00 C ATOM 713 CE LYS A 52 -7.375 12.978 -5.605 1.00 0.00 C ATOM 714 NZ LYS A 52 -6.332 12.340 -6.455 1.00 0.00 N ATOM 0 H LYS A 52 -5.984 12.658 -1.148 1.00 0.00 H new ATOM 0 HA LYS A 52 -8.110 12.158 -0.540 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.542 11.876 -2.525 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -8.292 13.071 -2.803 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.941 11.130 -3.880 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.458 10.253 -3.891 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -8.607 11.255 -5.961 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -9.378 12.500 -4.998 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -7.848 13.790 -6.158 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -6.906 13.421 -4.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -5.628 13.053 -6.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -5.863 11.582 -5.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -6.775 11.939 -7.306 1.00 0.00 H new ATOM 728 N GLY A 53 -7.194 9.435 -0.343 1.00 0.00 N ATOM 729 CA GLY A 53 -7.401 8.038 -0.010 1.00 0.00 C ATOM 730 C GLY A 53 -6.581 7.106 -0.880 1.00 0.00 C ATOM 731 O GLY A 53 -7.053 6.042 -1.277 1.00 0.00 O ATOM 0 H GLY A 53 -6.341 9.845 0.038 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -7.142 7.875 1.036 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -8.458 7.795 -0.118 1.00 0.00 H new ATOM 735 N GLU A 54 -5.349 7.509 -1.178 1.00 0.00 N ATOM 736 CA GLU A 54 -4.463 6.702 -2.010 1.00 0.00 C ATOM 737 C GLU A 54 -4.163 5.362 -1.344 1.00 0.00 C ATOM 738 O GLU A 54 -4.227 5.236 -0.121 1.00 0.00 O ATOM 739 CB GLU A 54 -3.158 7.454 -2.281 1.00 0.00 C ATOM 740 CG GLU A 54 -2.256 6.762 -3.289 1.00 0.00 C ATOM 741 CD GLU A 54 -2.846 6.747 -4.686 1.00 0.00 C ATOM 742 OE1 GLU A 54 -3.761 5.934 -4.934 1.00 0.00 O ATOM 743 OE2 GLU A 54 -2.394 7.548 -5.530 1.00 0.00 O ATOM 0 H GLU A 54 -4.943 8.388 -0.856 1.00 0.00 H new ATOM 0 HA GLU A 54 -4.968 6.512 -2.957 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.393 8.455 -2.643 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.616 7.574 -1.343 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.290 7.266 -3.312 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -2.074 5.737 -2.965 1.00 0.00 H new ATOM 750 N PHE A 55 -3.836 4.364 -2.158 1.00 0.00 N ATOM 751 CA PHE A 55 -3.527 3.033 -1.650 1.00 0.00 C ATOM 752 C PHE A 55 -2.785 2.209 -2.698 1.00 0.00 C ATOM 753 O PHE A 55 -2.992 2.379 -3.900 1.00 0.00 O ATOM 754 CB PHE A 55 -4.811 2.312 -1.234 1.00 0.00 C ATOM 755 CG PHE A 55 -5.780 2.112 -2.365 1.00 0.00 C ATOM 756 CD1 PHE A 55 -5.646 1.035 -3.227 1.00 0.00 C ATOM 757 CD2 PHE A 55 -6.824 3.000 -2.566 1.00 0.00 C ATOM 758 CE1 PHE A 55 -6.535 0.850 -4.268 1.00 0.00 C ATOM 759 CE2 PHE A 55 -7.717 2.819 -3.605 1.00 0.00 C ATOM 760 CZ PHE A 55 -7.572 1.742 -4.457 1.00 0.00 C ATOM 0 H PHE A 55 -3.778 4.452 -3.173 1.00 0.00 H new ATOM 0 HA PHE A 55 -2.882 3.145 -0.778 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.552 1.341 -0.812 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -5.299 2.883 -0.444 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -4.838 0.333 -3.083 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -6.941 3.844 -1.903 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -6.419 0.008 -4.934 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -8.527 3.519 -3.750 1.00 0.00 H new ATOM 0 HZ PHE A 55 -8.268 1.598 -5.270 1.00 0.00 H new ATOM 770 N LYS A 56 -1.918 1.315 -2.234 1.00 0.00 N ATOM 771 CA LYS A 56 -1.145 0.463 -3.130 1.00 0.00 C ATOM 772 C LYS A 56 -1.590 -0.992 -3.017 1.00 0.00 C ATOM 773 O LYS A 56 -1.939 -1.463 -1.934 1.00 0.00 O ATOM 774 CB LYS A 56 0.348 0.576 -2.811 1.00 0.00 C ATOM 775 CG LYS A 56 0.708 0.115 -1.409 1.00 0.00 C ATOM 776 CD LYS A 56 2.048 0.677 -0.964 1.00 0.00 C ATOM 777 CE LYS A 56 2.475 0.101 0.377 1.00 0.00 C ATOM 778 NZ LYS A 56 3.607 0.864 0.973 1.00 0.00 N ATOM 0 H LYS A 56 -1.733 1.162 -1.243 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.320 0.800 -4.152 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.911 -0.014 -3.534 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.660 1.613 -2.934 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.069 0.428 -0.711 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.742 -0.974 -1.381 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.805 0.453 -1.715 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.982 1.763 -0.891 1.00 0.00 H new ATOM 0 HE2 LYS A 56 1.628 0.112 1.063 1.00 0.00 H new ATOM 0 HE3 LYS A 56 2.767 -0.941 0.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 3.869 0.440 1.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 4.424 0.832 0.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 3.320 1.853 1.120 1.00 0.00 H new ATOM 792 N CYS A 57 -1.575 -1.699 -4.141 1.00 0.00 N ATOM 793 CA CYS A 57 -1.977 -3.100 -4.169 1.00 0.00 C ATOM 794 C CYS A 57 -0.873 -3.971 -4.764 1.00 0.00 C ATOM 795 O CYS A 57 -0.475 -3.785 -5.914 1.00 0.00 O ATOM 796 CB CYS A 57 -3.265 -3.268 -4.977 1.00 0.00 C ATOM 797 SG CYS A 57 -4.640 -2.214 -4.412 1.00 0.00 S ATOM 0 H CYS A 57 -1.289 -1.325 -5.046 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.156 -3.421 -3.143 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -3.057 -3.045 -6.023 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.578 -4.311 -4.930 1.00 0.00 H new ATOM 802 N ASP A 58 -0.385 -4.920 -3.973 1.00 0.00 N ATOM 803 CA ASP A 58 0.671 -5.820 -4.422 1.00 0.00 C ATOM 804 C ASP A 58 0.210 -7.273 -4.358 1.00 0.00 C ATOM 805 O ASP A 58 -0.575 -7.663 -3.493 1.00 0.00 O ATOM 806 CB ASP A 58 1.926 -5.632 -3.568 1.00 0.00 C ATOM 807 CG ASP A 58 1.711 -6.039 -2.124 1.00 0.00 C ATOM 808 OD1 ASP A 58 1.245 -5.192 -1.332 1.00 0.00 O ATOM 809 OD2 ASP A 58 2.006 -7.203 -1.785 1.00 0.00 O ATOM 0 H ASP A 58 -0.703 -5.086 -3.018 1.00 0.00 H new ATOM 0 HA ASP A 58 0.906 -5.578 -5.458 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.741 -6.220 -3.991 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.234 -4.587 -3.606 1.00 0.00 H new ATOM 814 N PRO A 59 0.707 -8.093 -5.295 1.00 0.00 N ATOM 815 CA PRO A 59 0.360 -9.516 -5.367 1.00 0.00 C ATOM 816 C PRO A 59 0.952 -10.316 -4.212 1.00 0.00 C ATOM 817 O PRO A 59 2.058 -10.034 -3.750 1.00 0.00 O ATOM 818 CB PRO A 59 0.972 -9.964 -6.696 1.00 0.00 C ATOM 819 CG PRO A 59 2.090 -9.010 -6.939 1.00 0.00 C ATOM 820 CD PRO A 59 1.648 -7.696 -6.356 1.00 0.00 C ATOM 0 HA PRO A 59 -0.716 -9.677 -5.302 1.00 0.00 H new ATOM 0 HB2 PRO A 59 1.333 -10.991 -6.639 1.00 0.00 H new ATOM 0 HB3 PRO A 59 0.239 -9.928 -7.502 1.00 0.00 H new ATOM 0 HG2 PRO A 59 3.009 -9.357 -6.466 1.00 0.00 H new ATOM 0 HG3 PRO A 59 2.296 -8.914 -8.005 1.00 0.00 H new ATOM 0 HD2 PRO A 59 2.490 -7.131 -5.956 1.00 0.00 H new ATOM 0 HD3 PRO A 59 1.167 -7.066 -7.104 1.00 0.00 H new ATOM 828 N HIS A 60 0.209 -11.317 -3.749 1.00 0.00 N ATOM 829 CA HIS A 60 0.662 -12.159 -2.647 1.00 0.00 C ATOM 830 C HIS A 60 2.011 -12.794 -2.969 1.00 0.00 C ATOM 831 O HIS A 60 2.556 -12.599 -4.055 1.00 0.00 O ATOM 832 CB HIS A 60 -0.370 -13.248 -2.353 1.00 0.00 C ATOM 833 CG HIS A 60 -1.569 -12.751 -1.605 1.00 0.00 C ATOM 834 ND1 HIS A 60 -2.295 -13.539 -0.737 1.00 0.00 N ATOM 835 CD2 HIS A 60 -2.167 -11.536 -1.598 1.00 0.00 C ATOM 836 CE1 HIS A 60 -3.288 -12.831 -0.230 1.00 0.00 C ATOM 837 NE2 HIS A 60 -3.233 -11.612 -0.736 1.00 0.00 N ATOM 0 H HIS A 60 -0.709 -11.565 -4.120 1.00 0.00 H new ATOM 0 HA HIS A 60 0.777 -11.530 -1.764 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -0.697 -13.691 -3.294 1.00 0.00 H new ATOM 0 HB3 HIS A 60 0.105 -14.041 -1.776 1.00 0.00 H new ATOM 0 HD1 HIS A 60 -2.096 -14.516 -0.520 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -1.862 -10.669 -2.165 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -4.021 -13.188 0.478 1.00 0.00 H new