USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=7 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= -0.556 X(o=-0.56,f=-0.075) USER MOD Single : A 23 ASN : amide:sc= -1.29! C(o=-1.3!,f=-1.3!) USER MOD Single : A 26 ASN : amide:sc= -0.204 K(o=-0.2,f=-2!) USER MOD Single : A 27 TYR OH : rot -105:sc= 0.797 USER MOD Single : A 28 LYS NZ :NH3+ 151:sc= -2.37 (180deg=-4.02!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -0.036 K(o=-0.036,f=-1.7!) USER MOD Single : A 39 ASN :FLIP amide:sc= -0.0106 F(o=-0.89,f=-0.011) USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 MET CE :methyl 135:sc= -3.67! (180deg=-6.86!) USER MOD Single : A 43 MET CE :methyl 162:sc= -0.0269 (180deg=-0.35) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.797 USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) 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 HD1:sc= -1.19 K(o=-1.2,f=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 198 N ARG A 18 -10.517 10.519 5.292 1.00 0.00 N ATOM 199 CA ARG A 18 -9.648 9.578 5.988 1.00 0.00 C ATOM 200 C ARG A 18 -10.122 8.143 5.778 1.00 0.00 C ATOM 201 O ARG A 18 -10.076 7.323 6.696 1.00 0.00 O ATOM 202 CB ARG A 18 -9.606 9.899 7.483 1.00 0.00 C ATOM 203 CG ARG A 18 -8.576 10.955 7.851 1.00 0.00 C ATOM 204 CD ARG A 18 -8.897 11.605 9.187 1.00 0.00 C ATOM 205 NE ARG A 18 -8.392 10.823 10.312 1.00 0.00 N ATOM 206 CZ ARG A 18 -7.113 10.791 10.669 1.00 0.00 C ATOM 207 NH1 ARG A 18 -6.215 11.494 9.993 1.00 0.00 N ATOM 208 NH2 ARG A 18 -6.730 10.055 11.705 1.00 0.00 N ATOM 0 HA ARG A 18 -8.644 9.675 5.574 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -10.592 10.239 7.801 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -9.390 8.985 8.036 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.587 10.500 7.895 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.542 11.718 7.073 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.464 12.605 9.217 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.976 11.722 9.283 1.00 0.00 H new ATOM 0 HE ARG A 18 -9.058 10.271 10.853 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.506 12.061 9.197 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.233 11.468 10.269 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.418 9.513 12.228 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.748 10.031 11.978 1.00 0.00 H new ATOM 222 N TRP A 19 -10.576 7.847 4.566 1.00 0.00 N ATOM 223 CA TRP A 19 -11.060 6.511 4.236 1.00 0.00 C ATOM 224 C TRP A 19 -10.702 6.142 2.801 1.00 0.00 C ATOM 225 O TRP A 19 -10.576 7.012 1.939 1.00 0.00 O ATOM 226 CB TRP A 19 -12.574 6.430 4.435 1.00 0.00 C ATOM 227 CG TRP A 19 -13.336 7.414 3.600 1.00 0.00 C ATOM 228 CD1 TRP A 19 -13.317 8.775 3.714 1.00 0.00 C ATOM 229 CD2 TRP A 19 -14.230 7.112 2.523 1.00 0.00 C ATOM 230 NE1 TRP A 19 -14.146 9.337 2.774 1.00 0.00 N ATOM 231 CE2 TRP A 19 -14.717 8.339 2.030 1.00 0.00 C ATOM 232 CE3 TRP A 19 -14.665 5.926 1.926 1.00 0.00 C ATOM 233 CZ2 TRP A 19 -15.617 8.410 0.970 1.00 0.00 C ATOM 234 CZ3 TRP A 19 -15.559 5.999 0.874 1.00 0.00 C ATOM 235 CH2 TRP A 19 -16.026 7.233 0.404 1.00 0.00 C ATOM 0 H TRP A 19 -10.619 8.514 3.795 1.00 0.00 H new ATOM 0 HA TRP A 19 -10.575 5.800 4.906 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -12.911 5.422 4.194 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -12.805 6.601 5.486 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -12.736 9.328 4.437 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -14.310 10.336 2.650 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -14.309 4.970 2.280 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -15.980 9.360 0.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -15.903 5.088 0.406 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -16.722 7.256 -0.421 1.00 0.00 H new ATOM 246 N CYS A 20 -10.541 4.847 2.550 1.00 0.00 N ATOM 247 CA CYS A 20 -10.198 4.363 1.218 1.00 0.00 C ATOM 248 C CYS A 20 -11.426 3.795 0.513 1.00 0.00 C ATOM 249 O CYS A 20 -12.139 2.954 1.063 1.00 0.00 O ATOM 250 CB CYS A 20 -9.107 3.293 1.307 1.00 0.00 C ATOM 251 SG CYS A 20 -7.423 3.963 1.490 1.00 0.00 S ATOM 0 H CYS A 20 -10.643 4.114 3.252 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.825 5.206 0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.321 2.640 2.153 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.145 2.675 0.410 1.00 0.00 H new ATOM 256 N HIS A 21 -11.668 4.259 -0.709 1.00 0.00 N ATOM 257 CA HIS A 21 -12.810 3.797 -1.490 1.00 0.00 C ATOM 258 C HIS A 21 -12.405 2.659 -2.423 1.00 0.00 C ATOM 259 O HIS A 21 -11.697 2.873 -3.407 1.00 0.00 O ATOM 260 CB HIS A 21 -13.400 4.951 -2.301 1.00 0.00 C ATOM 261 CG HIS A 21 -14.751 4.652 -2.873 1.00 0.00 C ATOM 262 ND1 HIS A 21 -14.934 3.933 -4.036 1.00 0.00 N ATOM 263 CD2 HIS A 21 -15.990 4.977 -2.435 1.00 0.00 C ATOM 264 CE1 HIS A 21 -16.227 3.830 -4.289 1.00 0.00 C ATOM 265 NE2 HIS A 21 -16.889 4.455 -3.332 1.00 0.00 N ATOM 0 H HIS A 21 -11.089 4.954 -1.180 1.00 0.00 H new ATOM 0 HA HIS A 21 -13.566 3.425 -0.798 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -13.471 5.833 -1.664 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -12.717 5.199 -3.114 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -16.227 5.542 -1.546 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -16.667 3.322 -5.134 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -17.904 4.537 -3.269 1.00 0.00 H new ATOM 274 N ASP A 22 -12.858 1.452 -2.106 1.00 0.00 N ATOM 275 CA ASP A 22 -12.544 0.280 -2.915 1.00 0.00 C ATOM 276 C ASP A 22 -13.554 -0.836 -2.671 1.00 0.00 C ATOM 277 O ASP A 22 -13.786 -1.239 -1.531 1.00 0.00 O ATOM 278 CB ASP A 22 -11.131 -0.217 -2.604 1.00 0.00 C ATOM 279 CG ASP A 22 -10.639 -1.233 -3.616 1.00 0.00 C ATOM 280 OD1 ASP A 22 -11.074 -2.401 -3.542 1.00 0.00 O ATOM 281 OD2 ASP A 22 -9.819 -0.861 -4.481 1.00 0.00 O ATOM 0 H ASP A 22 -13.444 1.259 -1.294 1.00 0.00 H new ATOM 0 HA ASP A 22 -12.597 0.569 -3.965 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.447 0.631 -2.583 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.116 -0.663 -1.609 1.00 0.00 H new ATOM 286 N ASN A 23 -14.154 -1.331 -3.749 1.00 0.00 N ATOM 287 CA ASN A 23 -15.141 -2.400 -3.651 1.00 0.00 C ATOM 288 C ASN A 23 -16.290 -1.998 -2.730 1.00 0.00 C ATOM 289 O ASN A 23 -16.935 -2.847 -2.118 1.00 0.00 O ATOM 290 CB ASN A 23 -14.486 -3.683 -3.136 1.00 0.00 C ATOM 291 CG ASN A 23 -15.491 -4.796 -2.912 1.00 0.00 C ATOM 292 OD1 ASN A 23 -16.247 -5.156 -3.814 1.00 0.00 O ATOM 293 ND2 ASN A 23 -15.503 -5.347 -1.704 1.00 0.00 N ATOM 0 H ASN A 23 -13.974 -1.009 -4.700 1.00 0.00 H new ATOM 0 HA ASN A 23 -15.543 -2.580 -4.648 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -13.733 -4.015 -3.851 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -13.967 -3.473 -2.201 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -16.157 -6.101 -1.494 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -14.858 -5.017 -0.986 1.00 0.00 H new ATOM 300 N GLY A 24 -16.539 -0.695 -2.639 1.00 0.00 N ATOM 301 CA GLY A 24 -17.609 -0.202 -1.791 1.00 0.00 C ATOM 302 C GLY A 24 -17.371 -0.500 -0.324 1.00 0.00 C ATOM 303 O GLY A 24 -18.292 -0.887 0.395 1.00 0.00 O ATOM 0 H GLY A 24 -16.019 0.028 -3.137 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.710 0.875 -1.928 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.552 -0.653 -2.102 1.00 0.00 H new ATOM 307 N VAL A 25 -16.132 -0.321 0.121 1.00 0.00 N ATOM 308 CA VAL A 25 -15.775 -0.574 1.512 1.00 0.00 C ATOM 309 C VAL A 25 -14.734 0.426 2.003 1.00 0.00 C ATOM 310 O VAL A 25 -13.824 0.802 1.265 1.00 0.00 O ATOM 311 CB VAL A 25 -15.228 -2.002 1.700 1.00 0.00 C ATOM 312 CG1 VAL A 25 -14.897 -2.258 3.163 1.00 0.00 C ATOM 313 CG2 VAL A 25 -16.226 -3.027 1.184 1.00 0.00 C ATOM 0 H VAL A 25 -15.358 -0.002 -0.462 1.00 0.00 H new ATOM 0 HA VAL A 25 -16.687 -0.462 2.098 1.00 0.00 H new ATOM 0 HB VAL A 25 -14.310 -2.100 1.121 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -14.512 -3.271 3.277 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -14.144 -1.544 3.496 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -15.798 -2.142 3.766 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -15.823 -4.030 1.325 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -17.162 -2.932 1.734 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -16.409 -2.855 0.123 1.00 0.00 H new ATOM 323 N ASN A 26 -14.875 0.852 3.254 1.00 0.00 N ATOM 324 CA ASN A 26 -13.947 1.810 3.844 1.00 0.00 C ATOM 325 C ASN A 26 -13.056 1.134 4.882 1.00 0.00 C ATOM 326 O ASN A 26 -13.545 0.497 5.815 1.00 0.00 O ATOM 327 CB ASN A 26 -14.715 2.965 4.489 1.00 0.00 C ATOM 328 CG ASN A 26 -15.495 2.528 5.714 1.00 0.00 C ATOM 329 OD1 ASN A 26 -16.406 1.705 5.623 1.00 0.00 O ATOM 330 ND2 ASN A 26 -15.140 3.079 6.869 1.00 0.00 N ATOM 0 H ASN A 26 -15.623 0.549 3.878 1.00 0.00 H new ATOM 0 HA ASN A 26 -13.314 2.203 3.048 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.015 3.752 4.769 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.401 3.394 3.759 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -15.629 2.824 7.727 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.379 3.757 6.898 1.00 0.00 H new ATOM 337 N TYR A 27 -11.746 1.278 4.713 1.00 0.00 N ATOM 338 CA TYR A 27 -10.786 0.681 5.634 1.00 0.00 C ATOM 339 C TYR A 27 -10.050 1.756 6.427 1.00 0.00 C ATOM 340 O TYR A 27 -9.874 2.881 5.956 1.00 0.00 O ATOM 341 CB TYR A 27 -9.782 -0.182 4.868 1.00 0.00 C ATOM 342 CG TYR A 27 -10.414 -1.035 3.791 1.00 0.00 C ATOM 343 CD1 TYR A 27 -10.927 -2.292 4.085 1.00 0.00 C ATOM 344 CD2 TYR A 27 -10.498 -0.583 2.480 1.00 0.00 C ATOM 345 CE1 TYR A 27 -11.505 -3.075 3.104 1.00 0.00 C ATOM 346 CE2 TYR A 27 -11.075 -1.358 1.493 1.00 0.00 C ATOM 347 CZ TYR A 27 -11.576 -2.603 1.809 1.00 0.00 C ATOM 348 OH TYR A 27 -12.152 -3.379 0.830 1.00 0.00 O ATOM 0 H TYR A 27 -11.325 1.803 3.947 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.336 0.052 6.334 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.032 0.465 4.414 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.260 -0.829 5.573 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.873 -2.664 5.098 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.105 0.391 2.228 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.899 -4.050 3.349 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.133 -0.991 0.479 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.452 -3.758 0.259 1.00 0.00 H new ATOM 358 N LYS A 28 -9.620 1.403 7.633 1.00 0.00 N ATOM 359 CA LYS A 28 -8.900 2.334 8.493 1.00 0.00 C ATOM 360 C LYS A 28 -7.459 2.506 8.023 1.00 0.00 C ATOM 361 O LYS A 28 -6.838 1.559 7.539 1.00 0.00 O ATOM 362 CB LYS A 28 -8.920 1.843 9.942 1.00 0.00 C ATOM 363 CG LYS A 28 -10.184 2.221 10.695 1.00 0.00 C ATOM 364 CD LYS A 28 -10.330 1.420 11.978 1.00 0.00 C ATOM 365 CE LYS A 28 -11.018 0.087 11.728 1.00 0.00 C ATOM 366 NZ LYS A 28 -10.144 -0.857 10.978 1.00 0.00 N ATOM 0 H LYS A 28 -9.758 0.477 8.038 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.400 3.301 8.437 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.813 0.758 9.951 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.058 2.253 10.468 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.164 3.285 10.930 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -11.052 2.051 10.058 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -9.346 1.247 12.414 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.903 1.996 12.704 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.301 -0.360 12.681 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.938 0.253 11.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.388 -1.835 11.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.284 -0.723 9.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.149 -0.674 11.218 1.00 0.00 H new ATOM 380 N ILE A 29 -6.933 3.717 8.172 1.00 0.00 N ATOM 381 CA ILE A 29 -5.564 4.010 7.765 1.00 0.00 C ATOM 382 C ILE A 29 -4.604 2.928 8.247 1.00 0.00 C ATOM 383 O ILE A 29 -4.396 2.757 9.447 1.00 0.00 O ATOM 384 CB ILE A 29 -5.096 5.374 8.306 1.00 0.00 C ATOM 385 CG1 ILE A 29 -6.019 6.488 7.809 1.00 0.00 C ATOM 386 CG2 ILE A 29 -3.658 5.644 7.889 1.00 0.00 C ATOM 387 CD1 ILE A 29 -5.963 6.696 6.311 1.00 0.00 C ATOM 0 H ILE A 29 -7.434 4.511 8.571 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.558 4.039 6.675 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.139 5.351 9.395 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -7.044 6.255 8.097 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.752 7.420 8.307 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.342 6.612 8.279 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.011 4.863 8.288 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.590 5.651 6.801 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.642 7.501 6.030 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.947 6.960 6.018 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.259 5.777 5.805 1.00 0.00 H new ATOM 399 N GLY A 30 -4.019 2.199 7.301 1.00 0.00 N ATOM 400 CA GLY A 30 -3.086 1.144 7.648 1.00 0.00 C ATOM 401 C GLY A 30 -3.656 -0.239 7.401 1.00 0.00 C ATOM 402 O GLY A 30 -2.930 -1.158 7.026 1.00 0.00 O ATOM 0 H GLY A 30 -4.175 2.321 6.300 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.172 1.266 7.067 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.811 1.238 8.698 1.00 0.00 H new ATOM 406 N GLU A 31 -4.960 -0.386 7.614 1.00 0.00 N ATOM 407 CA GLU A 31 -5.626 -1.668 7.414 1.00 0.00 C ATOM 408 C GLU A 31 -5.390 -2.189 5.999 1.00 0.00 C ATOM 409 O GLU A 31 -4.797 -1.506 5.165 1.00 0.00 O ATOM 410 CB GLU A 31 -7.128 -1.534 7.676 1.00 0.00 C ATOM 411 CG GLU A 31 -7.504 -1.668 9.142 1.00 0.00 C ATOM 412 CD GLU A 31 -7.329 -3.082 9.662 1.00 0.00 C ATOM 413 OE1 GLU A 31 -7.919 -4.010 9.070 1.00 0.00 O ATOM 414 OE2 GLU A 31 -6.602 -3.259 10.662 1.00 0.00 O ATOM 0 H GLU A 31 -5.575 0.366 7.925 1.00 0.00 H new ATOM 0 HA GLU A 31 -5.203 -2.382 8.121 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.467 -0.565 7.310 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.658 -2.295 7.103 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.891 -0.989 9.734 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.541 -1.361 9.277 1.00 0.00 H new ATOM 421 N LYS A 32 -5.859 -3.404 5.737 1.00 0.00 N ATOM 422 CA LYS A 32 -5.701 -4.019 4.424 1.00 0.00 C ATOM 423 C LYS A 32 -6.946 -4.812 4.042 1.00 0.00 C ATOM 424 O LYS A 32 -7.827 -5.042 4.871 1.00 0.00 O ATOM 425 CB LYS A 32 -4.476 -4.936 4.412 1.00 0.00 C ATOM 426 CG LYS A 32 -3.165 -4.202 4.641 1.00 0.00 C ATOM 427 CD LYS A 32 -2.055 -5.158 5.046 1.00 0.00 C ATOM 428 CE LYS A 32 -0.974 -4.448 5.847 1.00 0.00 C ATOM 429 NZ LYS A 32 0.099 -5.385 6.281 1.00 0.00 N ATOM 0 H LYS A 32 -6.352 -3.983 6.417 1.00 0.00 H new ATOM 0 HA LYS A 32 -5.559 -3.224 3.692 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.595 -5.698 5.182 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.430 -5.455 3.454 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.878 -3.674 3.731 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.299 -3.449 5.417 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.473 -5.972 5.638 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.615 -5.605 4.155 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.539 -3.652 5.244 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.421 -3.977 6.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 0.817 -4.864 6.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -0.312 -6.131 6.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.543 -5.816 5.445 1.00 0.00 H new ATOM 443 N TRP A 33 -7.012 -5.229 2.782 1.00 0.00 N ATOM 444 CA TRP A 33 -8.150 -5.999 2.291 1.00 0.00 C ATOM 445 C TRP A 33 -7.765 -6.816 1.063 1.00 0.00 C ATOM 446 O TRP A 33 -6.659 -6.681 0.538 1.00 0.00 O ATOM 447 CB TRP A 33 -9.315 -5.066 1.954 1.00 0.00 C ATOM 448 CG TRP A 33 -8.963 -4.016 0.944 1.00 0.00 C ATOM 449 CD1 TRP A 33 -9.271 -4.022 -0.386 1.00 0.00 C ATOM 450 CD2 TRP A 33 -8.233 -2.808 1.184 1.00 0.00 C ATOM 451 NE1 TRP A 33 -8.777 -2.890 -0.988 1.00 0.00 N ATOM 452 CE2 TRP A 33 -8.137 -2.129 -0.047 1.00 0.00 C ATOM 453 CE3 TRP A 33 -7.654 -2.232 2.317 1.00 0.00 C ATOM 454 CZ2 TRP A 33 -7.485 -0.905 -0.172 1.00 0.00 C ATOM 455 CZ3 TRP A 33 -7.006 -1.018 2.191 1.00 0.00 C ATOM 456 CH2 TRP A 33 -6.926 -0.365 0.954 1.00 0.00 C ATOM 0 H TRP A 33 -6.292 -5.047 2.083 1.00 0.00 H new ATOM 0 HA TRP A 33 -8.460 -6.686 3.078 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -10.148 -5.659 1.576 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -9.658 -4.580 2.868 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -9.822 -4.802 -0.891 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -8.872 -2.655 -1.976 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -7.712 -2.727 3.275 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -7.423 -0.400 -1.124 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.554 -0.565 3.061 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.413 0.583 0.888 1.00 0.00 H new ATOM 467 N ASP A 34 -8.682 -7.662 0.609 1.00 0.00 N ATOM 468 CA ASP A 34 -8.438 -8.500 -0.560 1.00 0.00 C ATOM 469 C ASP A 34 -9.258 -8.020 -1.753 1.00 0.00 C ATOM 470 O ASP A 34 -10.361 -7.498 -1.592 1.00 0.00 O ATOM 471 CB ASP A 34 -8.776 -9.959 -0.247 1.00 0.00 C ATOM 472 CG ASP A 34 -8.168 -10.426 1.061 1.00 0.00 C ATOM 473 OD1 ASP A 34 -8.610 -9.946 2.126 1.00 0.00 O ATOM 474 OD2 ASP A 34 -7.251 -11.272 1.020 1.00 0.00 O ATOM 0 H ASP A 34 -9.602 -7.786 1.032 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.381 -8.426 -0.815 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -9.859 -10.077 -0.204 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -8.418 -10.594 -1.058 1.00 0.00 H new ATOM 479 N ARG A 35 -8.711 -8.199 -2.951 1.00 0.00 N ATOM 480 CA ARG A 35 -9.390 -7.782 -4.172 1.00 0.00 C ATOM 481 C ARG A 35 -9.046 -8.714 -5.330 1.00 0.00 C ATOM 482 O ARG A 35 -8.229 -9.623 -5.186 1.00 0.00 O ATOM 483 CB ARG A 35 -9.007 -6.345 -4.528 1.00 0.00 C ATOM 484 CG ARG A 35 -7.533 -6.170 -4.854 1.00 0.00 C ATOM 485 CD ARG A 35 -7.312 -5.038 -5.845 1.00 0.00 C ATOM 486 NE ARG A 35 -7.997 -5.278 -7.112 1.00 0.00 N ATOM 487 CZ ARG A 35 -8.356 -4.310 -7.949 1.00 0.00 C ATOM 488 NH1 ARG A 35 -8.095 -3.044 -7.654 1.00 0.00 N ATOM 489 NH2 ARG A 35 -8.976 -4.609 -9.083 1.00 0.00 N ATOM 0 H ARG A 35 -7.799 -8.630 -3.102 1.00 0.00 H new ATOM 0 HA ARG A 35 -10.465 -7.831 -3.996 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.600 -6.021 -5.383 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -9.266 -5.692 -3.695 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.978 -5.967 -3.938 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -7.138 -7.098 -5.266 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.668 -4.103 -5.412 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.244 -4.919 -6.027 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.212 -6.241 -7.369 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.618 -2.811 -6.783 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.371 -2.303 -8.298 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.177 -5.582 -9.313 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.251 -3.866 -9.725 1.00 0.00 H new ATOM 503 N GLN A 36 -9.675 -8.480 -6.478 1.00 0.00 N ATOM 504 CA GLN A 36 -9.436 -9.299 -7.660 1.00 0.00 C ATOM 505 C GLN A 36 -8.371 -8.669 -8.552 1.00 0.00 C ATOM 506 O GLN A 36 -8.444 -7.486 -8.883 1.00 0.00 O ATOM 507 CB GLN A 36 -10.734 -9.485 -8.448 1.00 0.00 C ATOM 508 CG GLN A 36 -10.738 -10.723 -9.330 1.00 0.00 C ATOM 509 CD GLN A 36 -11.832 -10.689 -10.379 1.00 0.00 C ATOM 510 OE1 GLN A 36 -12.345 -9.624 -10.723 1.00 0.00 O ATOM 511 NE2 GLN A 36 -12.195 -11.858 -10.894 1.00 0.00 N ATOM 0 H GLN A 36 -10.353 -7.730 -6.614 1.00 0.00 H new ATOM 0 HA GLN A 36 -9.077 -10.274 -7.330 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -11.568 -9.544 -7.749 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -10.901 -8.605 -9.070 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -9.770 -10.816 -9.823 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -10.865 -11.608 -8.707 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -11.743 -12.716 -10.579 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -12.926 -11.897 -11.604 1.00 0.00 H new ATOM 520 N GLY A 37 -7.381 -9.468 -8.938 1.00 0.00 N ATOM 521 CA GLY A 37 -6.315 -8.971 -9.788 1.00 0.00 C ATOM 522 C GLY A 37 -6.801 -8.609 -11.177 1.00 0.00 C ATOM 523 O GLY A 37 -7.954 -8.217 -11.354 1.00 0.00 O ATOM 0 H GLY A 37 -7.298 -10.451 -8.677 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.864 -8.094 -9.324 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.534 -9.727 -9.866 1.00 0.00 H new ATOM 527 N GLU A 38 -5.920 -8.740 -12.164 1.00 0.00 N ATOM 528 CA GLU A 38 -6.267 -8.421 -13.544 1.00 0.00 C ATOM 529 C GLU A 38 -7.097 -9.539 -14.169 1.00 0.00 C ATOM 530 O GLU A 38 -8.132 -9.288 -14.784 1.00 0.00 O ATOM 531 CB GLU A 38 -5.001 -8.188 -14.370 1.00 0.00 C ATOM 532 CG GLU A 38 -4.291 -6.885 -14.042 1.00 0.00 C ATOM 533 CD GLU A 38 -3.222 -6.531 -15.058 1.00 0.00 C ATOM 534 OE1 GLU A 38 -3.345 -6.960 -16.224 1.00 0.00 O ATOM 535 OE2 GLU A 38 -2.262 -5.824 -14.685 1.00 0.00 O ATOM 0 H GLU A 38 -4.962 -9.064 -12.034 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.863 -7.508 -13.540 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.313 -9.018 -14.207 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.262 -8.193 -15.428 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.023 -6.079 -13.995 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.837 -6.962 -13.054 1.00 0.00 H new ATOM 542 N ASN A 39 -6.633 -10.774 -14.006 1.00 0.00 N ATOM 543 CA ASN A 39 -7.331 -11.931 -14.555 1.00 0.00 C ATOM 544 C ASN A 39 -8.122 -12.654 -13.470 1.00 0.00 C ATOM 545 O ASN A 39 -9.331 -12.846 -13.592 1.00 0.00 O ATOM 546 CB ASN A 39 -6.333 -12.894 -15.202 1.00 0.00 C ATOM 547 CG ASN A 39 -5.817 -12.383 -16.534 1.00 0.00 C ATOM 548 OD1 ASN A 39 -5.218 -11.198 -16.520 1.00 0.00 O flip ATOM 549 ND2 ASN A 39 -5.955 -13.047 -17.562 1.00 0.00 N flip ATOM 0 H ASN A 39 -5.777 -10.999 -13.499 1.00 0.00 H new ATOM 0 HA ASN A 39 -8.029 -11.577 -15.314 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -5.493 -13.051 -14.526 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.810 -13.863 -15.348 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -6.422 -13.953 -17.525 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -5.602 -12.691 -18.450 1.00 0.00 H new ATOM 556 N GLY A 40 -7.430 -13.053 -12.406 1.00 0.00 N ATOM 557 CA GLY A 40 -8.084 -13.750 -11.315 1.00 0.00 C ATOM 558 C GLY A 40 -7.116 -14.149 -10.219 1.00 0.00 C ATOM 559 O GLY A 40 -7.103 -15.300 -9.784 1.00 0.00 O ATOM 0 H GLY A 40 -6.428 -12.906 -12.281 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -8.861 -13.112 -10.894 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -8.578 -14.641 -11.702 1.00 0.00 H new ATOM 563 N GLN A 41 -6.303 -13.197 -9.774 1.00 0.00 N ATOM 564 CA GLN A 41 -5.325 -13.457 -8.724 1.00 0.00 C ATOM 565 C GLN A 41 -5.574 -12.562 -7.514 1.00 0.00 C ATOM 566 O GLN A 41 -5.523 -11.337 -7.616 1.00 0.00 O ATOM 567 CB GLN A 41 -3.907 -13.237 -9.253 1.00 0.00 C ATOM 568 CG GLN A 41 -3.340 -14.438 -9.993 1.00 0.00 C ATOM 569 CD GLN A 41 -2.201 -14.067 -10.921 1.00 0.00 C ATOM 570 OE1 GLN A 41 -1.043 -13.999 -10.507 1.00 0.00 O ATOM 571 NE2 GLN A 41 -2.523 -13.824 -12.186 1.00 0.00 N ATOM 0 H GLN A 41 -6.302 -12.239 -10.124 1.00 0.00 H new ATOM 0 HA GLN A 41 -5.432 -14.496 -8.412 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.907 -12.376 -9.921 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -3.251 -12.992 -8.418 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -2.989 -15.173 -9.269 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -4.134 -14.912 -10.570 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -3.495 -13.892 -12.487 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -1.798 -13.570 -12.857 1.00 0.00 H new ATOM 580 N MET A 42 -5.844 -13.183 -6.371 1.00 0.00 N ATOM 581 CA MET A 42 -6.100 -12.442 -5.141 1.00 0.00 C ATOM 582 C MET A 42 -4.953 -11.484 -4.834 1.00 0.00 C ATOM 583 O MET A 42 -3.805 -11.903 -4.690 1.00 0.00 O ATOM 584 CB MET A 42 -6.301 -13.407 -3.971 1.00 0.00 C ATOM 585 CG MET A 42 -7.730 -13.908 -3.836 1.00 0.00 C ATOM 586 SD MET A 42 -8.129 -14.422 -2.154 1.00 0.00 S ATOM 587 CE MET A 42 -7.740 -12.929 -1.243 1.00 0.00 C ATOM 0 H MET A 42 -5.891 -14.197 -6.270 1.00 0.00 H new ATOM 0 HA MET A 42 -7.010 -11.858 -5.281 1.00 0.00 H new ATOM 0 HB2 MET A 42 -5.635 -14.261 -4.096 1.00 0.00 H new ATOM 0 HB3 MET A 42 -6.010 -12.909 -3.046 1.00 0.00 H new ATOM 0 HG2 MET A 42 -8.418 -13.120 -4.144 1.00 0.00 H new ATOM 0 HG3 MET A 42 -7.882 -14.748 -4.514 1.00 0.00 H new ATOM 0 HE1 MET A 42 -8.537 -12.720 -0.530 1.00 0.00 H new ATOM 0 HE2 MET A 42 -6.800 -13.064 -0.708 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.646 -12.094 -1.937 1.00 0.00 H new ATOM 597 N MET A 43 -5.272 -10.198 -4.736 1.00 0.00 N ATOM 598 CA MET A 43 -4.267 -9.182 -4.446 1.00 0.00 C ATOM 599 C MET A 43 -4.526 -8.533 -3.090 1.00 0.00 C ATOM 600 O MET A 43 -5.664 -8.479 -2.625 1.00 0.00 O ATOM 601 CB MET A 43 -4.258 -8.114 -5.542 1.00 0.00 C ATOM 602 CG MET A 43 -3.938 -8.663 -6.922 1.00 0.00 C ATOM 603 SD MET A 43 -3.645 -7.362 -8.136 1.00 0.00 S ATOM 604 CE MET A 43 -2.042 -6.763 -7.610 1.00 0.00 C ATOM 0 H MET A 43 -6.218 -9.835 -4.853 1.00 0.00 H new ATOM 0 HA MET A 43 -3.292 -9.669 -4.416 1.00 0.00 H new ATOM 0 HB2 MET A 43 -5.232 -7.626 -5.571 1.00 0.00 H new ATOM 0 HB3 MET A 43 -3.526 -7.348 -5.286 1.00 0.00 H new ATOM 0 HG2 MET A 43 -3.057 -9.301 -6.859 1.00 0.00 H new ATOM 0 HG3 MET A 43 -4.763 -9.290 -7.259 1.00 0.00 H new ATOM 0 HE1 MET A 43 -1.582 -6.197 -8.420 1.00 0.00 H new ATOM 0 HE2 MET A 43 -2.162 -6.119 -6.739 1.00 0.00 H new ATOM 0 HE3 MET A 43 -1.405 -7.608 -7.351 1.00 0.00 H new ATOM 614 N SER A 44 -3.462 -8.043 -2.460 1.00 0.00 N ATOM 615 CA SER A 44 -3.575 -7.402 -1.156 1.00 0.00 C ATOM 616 C SER A 44 -3.211 -5.923 -1.244 1.00 0.00 C ATOM 617 O SER A 44 -2.103 -5.566 -1.646 1.00 0.00 O ATOM 618 CB SER A 44 -2.668 -8.101 -0.140 1.00 0.00 C ATOM 619 OG SER A 44 -2.812 -7.532 1.149 1.00 0.00 O ATOM 0 H SER A 44 -2.513 -8.078 -2.832 1.00 0.00 H new ATOM 0 HA SER A 44 -4.611 -7.485 -0.827 1.00 0.00 H new ATOM 0 HB2 SER A 44 -2.911 -9.163 -0.101 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.629 -8.023 -0.461 1.00 0.00 H new ATOM 0 HG SER A 44 -2.224 -7.997 1.780 1.00 0.00 H new ATOM 625 N CYS A 45 -4.153 -5.065 -0.865 1.00 0.00 N ATOM 626 CA CYS A 45 -3.935 -3.624 -0.901 1.00 0.00 C ATOM 627 C CYS A 45 -3.864 -3.049 0.510 1.00 0.00 C ATOM 628 O CYS A 45 -4.369 -3.645 1.462 1.00 0.00 O ATOM 629 CB CYS A 45 -5.053 -2.938 -1.688 1.00 0.00 C ATOM 630 SG CYS A 45 -4.537 -1.410 -2.535 1.00 0.00 S ATOM 0 H CYS A 45 -5.075 -5.343 -0.529 1.00 0.00 H new ATOM 0 HA CYS A 45 -2.983 -3.438 -1.398 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.443 -3.637 -2.428 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -5.872 -2.705 -1.007 1.00 0.00 H new ATOM 635 N THR A 46 -3.234 -1.886 0.639 1.00 0.00 N ATOM 636 CA THR A 46 -3.095 -1.230 1.933 1.00 0.00 C ATOM 637 C THR A 46 -3.525 0.230 1.858 1.00 0.00 C ATOM 638 O THR A 46 -3.278 0.911 0.861 1.00 0.00 O ATOM 639 CB THR A 46 -1.645 -1.301 2.446 1.00 0.00 C ATOM 640 OG1 THR A 46 -1.226 -2.667 2.544 1.00 0.00 O ATOM 641 CG2 THR A 46 -1.518 -0.628 3.805 1.00 0.00 C ATOM 0 H THR A 46 -2.811 -1.378 -0.138 1.00 0.00 H new ATOM 0 HA THR A 46 -3.745 -1.762 2.628 1.00 0.00 H new ATOM 0 HB THR A 46 -1.006 -0.775 1.736 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.302 -2.703 2.869 1.00 0.00 H new ATOM 0 HG21 THR A 46 -0.485 -0.691 4.147 1.00 0.00 H new ATOM 0 HG22 THR A 46 -1.810 0.419 3.721 1.00 0.00 H new ATOM 0 HG23 THR A 46 -2.168 -1.130 4.522 1.00 0.00 H new ATOM 649 N CYS A 47 -4.169 0.708 2.918 1.00 0.00 N ATOM 650 CA CYS A 47 -4.633 2.089 2.973 1.00 0.00 C ATOM 651 C CYS A 47 -3.528 3.015 3.471 1.00 0.00 C ATOM 652 O CYS A 47 -3.393 3.249 4.673 1.00 0.00 O ATOM 653 CB CYS A 47 -5.857 2.201 3.884 1.00 0.00 C ATOM 654 SG CYS A 47 -6.998 3.549 3.434 1.00 0.00 S ATOM 0 H CYS A 47 -4.381 0.159 3.751 1.00 0.00 H new ATOM 0 HA CYS A 47 -4.910 2.394 1.964 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.401 1.257 3.862 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.521 2.351 4.910 1.00 0.00 H new ATOM 659 N LEU A 48 -2.739 3.540 2.540 1.00 0.00 N ATOM 660 CA LEU A 48 -1.645 4.442 2.883 1.00 0.00 C ATOM 661 C LEU A 48 -2.178 5.754 3.449 1.00 0.00 C ATOM 662 O LEU A 48 -1.734 6.214 4.500 1.00 0.00 O ATOM 663 CB LEU A 48 -0.780 4.718 1.652 1.00 0.00 C ATOM 664 CG LEU A 48 -0.252 3.488 0.913 1.00 0.00 C ATOM 665 CD1 LEU A 48 0.132 3.846 -0.514 1.00 0.00 C ATOM 666 CD2 LEU A 48 0.937 2.891 1.653 1.00 0.00 C ATOM 0 H LEU A 48 -2.836 3.357 1.541 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.035 3.960 3.647 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.362 5.316 0.951 1.00 0.00 H new ATOM 0 HB3 LEU A 48 0.071 5.325 1.960 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.045 2.741 0.877 1.00 0.00 H new ATOM 0 HD11 LEU A 48 0.506 2.958 -1.024 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.743 4.227 -1.042 1.00 0.00 H new ATOM 0 HD13 LEU A 48 0.909 4.611 -0.501 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.300 2.017 1.113 1.00 0.00 H new ATOM 0 HD22 LEU A 48 1.733 3.632 1.720 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.630 2.596 2.657 1.00 0.00 H new ATOM 678 N GLY A 49 -3.135 6.351 2.745 1.00 0.00 N ATOM 679 CA GLY A 49 -3.714 7.604 3.193 1.00 0.00 C ATOM 680 C GLY A 49 -2.757 8.770 3.049 1.00 0.00 C ATOM 681 O GLY A 49 -1.964 9.046 3.949 1.00 0.00 O ATOM 0 H GLY A 49 -3.520 5.989 1.872 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -4.619 7.808 2.620 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -4.012 7.510 4.237 1.00 0.00 H new ATOM 685 N ASN A 50 -2.829 9.456 1.913 1.00 0.00 N ATOM 686 CA ASN A 50 -1.960 10.598 1.654 1.00 0.00 C ATOM 687 C ASN A 50 -2.768 11.797 1.165 1.00 0.00 C ATOM 688 O ASN A 50 -2.706 12.164 -0.007 1.00 0.00 O ATOM 689 CB ASN A 50 -0.896 10.230 0.618 1.00 0.00 C ATOM 690 CG ASN A 50 0.136 9.264 1.167 1.00 0.00 C ATOM 691 OD1 ASN A 50 0.969 9.633 1.996 1.00 0.00 O ATOM 692 ND2 ASN A 50 0.086 8.020 0.707 1.00 0.00 N ATOM 0 H ASN A 50 -3.480 9.241 1.158 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.470 10.870 2.589 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.379 9.786 -0.252 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.396 11.137 0.277 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.755 7.326 1.040 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -0.621 7.758 0.020 1.00 0.00 H new ATOM 699 N GLY A 51 -3.526 12.403 2.074 1.00 0.00 N ATOM 700 CA GLY A 51 -4.334 13.554 1.717 1.00 0.00 C ATOM 701 C GLY A 51 -5.759 13.174 1.367 1.00 0.00 C ATOM 702 O GLY A 51 -6.697 13.520 2.086 1.00 0.00 O ATOM 0 H GLY A 51 -3.595 12.117 3.051 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -4.343 14.260 2.547 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.878 14.065 0.869 1.00 0.00 H new ATOM 706 N LYS A 52 -5.924 12.463 0.257 1.00 0.00 N ATOM 707 CA LYS A 52 -7.245 12.036 -0.190 1.00 0.00 C ATOM 708 C LYS A 52 -7.539 10.610 0.265 1.00 0.00 C ATOM 709 O LYS A 52 -8.635 10.312 0.737 1.00 0.00 O ATOM 710 CB LYS A 52 -7.345 12.127 -1.714 1.00 0.00 C ATOM 711 CG LYS A 52 -6.334 11.259 -2.443 1.00 0.00 C ATOM 712 CD LYS A 52 -6.192 11.669 -3.899 1.00 0.00 C ATOM 713 CE LYS A 52 -5.230 12.837 -4.058 1.00 0.00 C ATOM 714 NZ LYS A 52 -3.814 12.382 -4.128 1.00 0.00 N ATOM 0 H LYS A 52 -5.159 12.170 -0.350 1.00 0.00 H new ATOM 0 HA LYS A 52 -7.984 12.701 0.257 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -8.349 11.837 -2.022 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -7.206 13.165 -2.017 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -5.366 11.333 -1.948 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -6.642 10.215 -2.387 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -5.836 10.821 -4.484 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -7.169 11.944 -4.298 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -5.479 13.392 -4.963 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -5.350 13.523 -3.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.189 13.206 -4.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -3.569 11.874 -3.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -3.693 11.747 -4.943 1.00 0.00 H new ATOM 728 N GLY A 53 -6.551 9.732 0.121 1.00 0.00 N ATOM 729 CA GLY A 53 -6.723 8.348 0.523 1.00 0.00 C ATOM 730 C GLY A 53 -6.155 7.375 -0.490 1.00 0.00 C ATOM 731 O GLY A 53 -6.770 6.353 -0.791 1.00 0.00 O ATOM 0 H GLY A 53 -5.634 9.955 -0.267 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -6.237 8.190 1.486 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -7.784 8.143 0.664 1.00 0.00 H new ATOM 735 N GLU A 54 -4.977 7.694 -1.019 1.00 0.00 N ATOM 736 CA GLU A 54 -4.328 6.840 -2.006 1.00 0.00 C ATOM 737 C GLU A 54 -3.949 5.493 -1.396 1.00 0.00 C ATOM 738 O GLU A 54 -3.478 5.424 -0.261 1.00 0.00 O ATOM 739 CB GLU A 54 -3.080 7.527 -2.566 1.00 0.00 C ATOM 740 CG GLU A 54 -2.358 6.709 -3.623 1.00 0.00 C ATOM 741 CD GLU A 54 -1.162 7.437 -4.207 1.00 0.00 C ATOM 742 OE1 GLU A 54 -1.369 8.333 -5.052 1.00 0.00 O ATOM 743 OE2 GLU A 54 -0.021 7.110 -3.820 1.00 0.00 O ATOM 0 H GLU A 54 -4.454 8.537 -0.780 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.034 6.666 -2.818 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -3.366 8.488 -2.994 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.392 7.735 -1.747 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.027 5.767 -3.185 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.055 6.461 -4.424 1.00 0.00 H new ATOM 750 N PHE A 55 -4.160 4.425 -2.159 1.00 0.00 N ATOM 751 CA PHE A 55 -3.843 3.080 -1.694 1.00 0.00 C ATOM 752 C PHE A 55 -3.098 2.294 -2.769 1.00 0.00 C ATOM 753 O PHE A 55 -3.401 2.404 -3.957 1.00 0.00 O ATOM 754 CB PHE A 55 -5.122 2.339 -1.299 1.00 0.00 C ATOM 755 CG PHE A 55 -6.228 2.474 -2.307 1.00 0.00 C ATOM 756 CD1 PHE A 55 -6.332 1.585 -3.365 1.00 0.00 C ATOM 757 CD2 PHE A 55 -7.164 3.490 -2.196 1.00 0.00 C ATOM 758 CE1 PHE A 55 -7.348 1.708 -4.293 1.00 0.00 C ATOM 759 CE2 PHE A 55 -8.183 3.618 -3.121 1.00 0.00 C ATOM 760 CZ PHE A 55 -8.275 2.725 -4.171 1.00 0.00 C ATOM 0 H PHE A 55 -4.549 4.465 -3.101 1.00 0.00 H new ATOM 0 HA PHE A 55 -3.198 3.168 -0.820 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.893 1.282 -1.162 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -5.469 2.717 -0.337 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -5.611 0.787 -3.465 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -7.096 4.190 -1.377 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -7.418 1.009 -5.114 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -8.906 4.414 -3.023 1.00 0.00 H new ATOM 0 HZ PHE A 55 -9.070 2.822 -4.895 1.00 0.00 H new ATOM 770 N LYS A 56 -2.120 1.501 -2.343 1.00 0.00 N ATOM 771 CA LYS A 56 -1.330 0.696 -3.267 1.00 0.00 C ATOM 772 C LYS A 56 -1.663 -0.785 -3.119 1.00 0.00 C ATOM 773 O LYS A 56 -1.763 -1.302 -2.006 1.00 0.00 O ATOM 774 CB LYS A 56 0.164 0.920 -3.023 1.00 0.00 C ATOM 775 CG LYS A 56 0.690 0.215 -1.785 1.00 0.00 C ATOM 776 CD LYS A 56 2.189 0.408 -1.628 1.00 0.00 C ATOM 777 CE LYS A 56 2.635 0.172 -0.193 1.00 0.00 C ATOM 778 NZ LYS A 56 2.842 -1.275 0.092 1.00 0.00 N ATOM 0 H LYS A 56 -1.856 1.399 -1.363 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.576 1.007 -4.282 1.00 0.00 H new ATOM 0 HB2 LYS A 56 0.722 0.573 -3.893 1.00 0.00 H new ATOM 0 HB3 LYS A 56 0.352 1.990 -2.929 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.178 0.598 -0.902 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.464 -0.849 -1.848 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.716 -0.278 -2.291 1.00 0.00 H new ATOM 0 HD3 LYS A 56 2.461 1.419 -1.933 1.00 0.00 H new ATOM 0 HE2 LYS A 56 3.561 0.715 -0.007 1.00 0.00 H new ATOM 0 HE3 LYS A 56 1.887 0.574 0.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 3.145 -1.394 1.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 1.952 -1.790 -0.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 3.574 -1.653 -0.543 1.00 0.00 H new ATOM 792 N CYS A 57 -1.834 -1.464 -4.249 1.00 0.00 N ATOM 793 CA CYS A 57 -2.155 -2.886 -4.246 1.00 0.00 C ATOM 794 C CYS A 57 -1.086 -3.686 -4.985 1.00 0.00 C ATOM 795 O CYS A 57 -0.758 -3.390 -6.134 1.00 0.00 O ATOM 796 CB CYS A 57 -3.522 -3.123 -4.889 1.00 0.00 C ATOM 797 SG CYS A 57 -4.752 -1.831 -4.519 1.00 0.00 S ATOM 0 H CYS A 57 -1.755 -1.052 -5.179 1.00 0.00 H new ATOM 0 HA CYS A 57 -2.186 -3.224 -3.210 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -3.396 -3.191 -5.970 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.908 -4.085 -4.552 1.00 0.00 H new ATOM 802 N ASP A 58 -0.548 -4.701 -4.319 1.00 0.00 N ATOM 803 CA ASP A 58 0.482 -5.546 -4.913 1.00 0.00 C ATOM 804 C ASP A 58 0.183 -7.021 -4.667 1.00 0.00 C ATOM 805 O ASP A 58 -0.483 -7.393 -3.701 1.00 0.00 O ATOM 806 CB ASP A 58 1.856 -5.189 -4.342 1.00 0.00 C ATOM 807 CG ASP A 58 1.854 -5.124 -2.827 1.00 0.00 C ATOM 808 OD1 ASP A 58 1.636 -6.175 -2.190 1.00 0.00 O ATOM 809 OD2 ASP A 58 2.071 -4.023 -2.280 1.00 0.00 O ATOM 0 H ASP A 58 -0.808 -4.959 -3.367 1.00 0.00 H new ATOM 0 HA ASP A 58 0.487 -5.369 -5.989 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.586 -5.929 -4.670 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.174 -4.227 -4.744 1.00 0.00 H new ATOM 814 N PRO A 59 0.686 -7.884 -5.563 1.00 0.00 N ATOM 815 CA PRO A 59 0.486 -9.333 -5.465 1.00 0.00 C ATOM 816 C PRO A 59 1.251 -9.947 -4.297 1.00 0.00 C ATOM 817 O PRO A 59 2.411 -9.609 -4.056 1.00 0.00 O ATOM 818 CB PRO A 59 1.030 -9.857 -6.796 1.00 0.00 C ATOM 819 CG PRO A 59 2.018 -8.831 -7.231 1.00 0.00 C ATOM 820 CD PRO A 59 1.490 -7.512 -6.739 1.00 0.00 C ATOM 0 HA PRO A 59 -0.558 -9.589 -5.285 1.00 0.00 H new ATOM 0 HB2 PRO A 59 1.500 -10.833 -6.675 1.00 0.00 H new ATOM 0 HB3 PRO A 59 0.233 -9.976 -7.530 1.00 0.00 H new ATOM 0 HG2 PRO A 59 3.004 -9.037 -6.814 1.00 0.00 H new ATOM 0 HG3 PRO A 59 2.126 -8.828 -8.316 1.00 0.00 H new ATOM 0 HD2 PRO A 59 2.298 -6.829 -6.474 1.00 0.00 H new ATOM 0 HD3 PRO A 59 0.886 -7.013 -7.497 1.00 0.00 H new ATOM 828 N HIS A 60 0.596 -10.850 -3.576 1.00 0.00 N ATOM 829 CA HIS A 60 1.216 -11.512 -2.433 1.00 0.00 C ATOM 830 C HIS A 60 1.281 -13.021 -2.650 1.00 0.00 C ATOM 831 O HIS A 60 0.500 -13.582 -3.417 1.00 0.00 O ATOM 832 CB HIS A 60 0.439 -11.202 -1.154 1.00 0.00 C ATOM 833 CG HIS A 60 0.799 -9.885 -0.539 1.00 0.00 C ATOM 834 ND1 HIS A 60 0.853 -9.680 0.824 1.00 0.00 N ATOM 835 CD2 HIS A 60 1.125 -8.701 -1.109 1.00 0.00 C ATOM 836 CE1 HIS A 60 1.196 -8.427 1.065 1.00 0.00 C ATOM 837 NE2 HIS A 60 1.367 -7.812 -0.091 1.00 0.00 N ATOM 0 H HIS A 60 -0.364 -11.141 -3.762 1.00 0.00 H new ATOM 0 HA HIS A 60 2.233 -11.133 -2.332 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -0.628 -11.210 -1.376 1.00 0.00 H new ATOM 0 HB3 HIS A 60 0.620 -11.994 -0.428 1.00 0.00 H new ATOM 0 HD2 HIS A 60 1.184 -8.494 -2.167 1.00 0.00 H new ATOM 0 HE1 HIS A 60 1.316 -7.981 2.041 1.00 0.00 H new ATOM 0 HE2 HIS A 60 1.635 -6.835 -0.209 1.00 0.00 H new