USER MOD reduce.3.24.130724 H: found=0, std=0, add=638, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 638 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 68 HIS :FLIP no HD1:sc= -0.0152 F(o=-1.7,f=-0.97) USER MOD Set 1.2: A 102 MET CE :methyl -175:sc= -0.952 (180deg=-1) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= -0.106 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -146:sc= 0.00104 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -2.46! C(o=-2.5!,f=-3.7!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 62 GLN : amide:sc= 0.356 X(o=0.36,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 THR OG1 : rot -160:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 ASN : amide:sc= 0.404 K(o=0.4,f=-7.6!) USER MOD Single : A 74 LYS NZ :NH3+ -113:sc= 0.922 (180deg=-0.815) USER MOD Single : A 81 THR OG1 : rot 102:sc= 1.29 USER MOD Single : A 82 SER OG : rot 93:sc= 1.01 USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 85 SER OG : rot -138:sc= 0.0494 USER MOD Single : A 87 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 GLN :FLIP amide:sc= -0.227 F(o=-1.2,f=-0.23) USER MOD Single : A 91 ASN : amide:sc= 0.986 K(o=0.99,f=-6.1!) USER MOD Single : A 95 CYS SG : rot -82:sc= -2.41 USER MOD Single : A 97 GLN : amide:sc= -0.192 K(o=-0.19,f=-1.3) USER MOD Single : A 98 LYS NZ :NH3+ -151:sc= -0.0734 (180deg=-1.04) USER MOD Single : A 107 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 179 N TYR A 16 -6.157 5.483 -7.486 1.00 0.00 N ATOM 180 CA TYR A 16 -5.512 5.256 -8.781 1.00 0.00 C ATOM 181 C TYR A 16 -4.057 4.776 -8.692 1.00 0.00 C ATOM 182 O TYR A 16 -3.581 4.227 -9.688 1.00 0.00 O ATOM 183 CB TYR A 16 -5.576 6.543 -9.619 1.00 0.00 C ATOM 184 CG TYR A 16 -5.052 7.777 -8.913 1.00 0.00 C ATOM 185 CD1 TYR A 16 -3.667 7.988 -8.795 1.00 0.00 C ATOM 186 CD2 TYR A 16 -5.951 8.690 -8.331 1.00 0.00 C ATOM 187 CE1 TYR A 16 -3.181 9.066 -8.040 1.00 0.00 C ATOM 188 CE2 TYR A 16 -5.470 9.790 -7.604 1.00 0.00 C ATOM 189 CZ TYR A 16 -4.080 9.980 -7.449 1.00 0.00 C ATOM 190 OH TYR A 16 -3.600 11.047 -6.761 1.00 0.00 O ATOM 0 HA TYR A 16 -6.067 4.446 -9.254 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -5.005 6.394 -10.536 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -6.611 6.719 -9.913 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.976 7.319 -9.286 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -7.015 8.544 -8.444 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.117 9.197 -7.911 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.163 10.491 -7.163 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.348 11.579 -6.418 1.00 0.00 H new ATOM 200 N ILE A 17 -3.376 5.021 -7.559 1.00 0.00 N ATOM 201 CA ILE A 17 -1.957 4.783 -7.233 1.00 0.00 C ATOM 202 C ILE A 17 -1.087 4.435 -8.455 1.00 0.00 C ATOM 203 O ILE A 17 -1.086 3.286 -8.915 1.00 0.00 O ATOM 204 CB ILE A 17 -1.761 3.756 -6.093 1.00 0.00 C ATOM 205 CG1 ILE A 17 -2.624 4.056 -4.848 1.00 0.00 C ATOM 206 CG2 ILE A 17 -0.275 3.697 -5.679 1.00 0.00 C ATOM 207 CD1 ILE A 17 -2.357 5.431 -4.224 1.00 0.00 C ATOM 0 H ILE A 17 -3.858 5.436 -6.762 1.00 0.00 H new ATOM 0 HA ILE A 17 -1.600 5.745 -6.866 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.086 2.794 -6.489 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -3.677 3.991 -5.123 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -2.443 3.286 -4.098 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.150 2.971 -4.876 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.330 3.399 -6.535 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.046 4.680 -5.333 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -3.001 5.568 -3.355 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -1.313 5.494 -3.916 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -2.567 6.210 -4.957 1.00 0.00 H new ATOM 219 N PRO A 18 -0.351 5.420 -8.987 1.00 0.00 N ATOM 220 CA PRO A 18 0.428 5.293 -10.206 1.00 0.00 C ATOM 221 C PRO A 18 1.696 4.486 -9.932 1.00 0.00 C ATOM 222 O PRO A 18 2.704 5.044 -9.507 1.00 0.00 O ATOM 223 CB PRO A 18 0.722 6.747 -10.608 1.00 0.00 C ATOM 224 CG PRO A 18 0.822 7.470 -9.260 1.00 0.00 C ATOM 225 CD PRO A 18 -0.163 6.736 -8.390 1.00 0.00 C ATOM 0 HA PRO A 18 -0.084 4.759 -11.006 1.00 0.00 H new ATOM 0 HB2 PRO A 18 1.648 6.828 -11.178 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -0.072 7.161 -11.229 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.832 7.420 -8.852 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.567 8.526 -9.352 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.212 6.648 -7.370 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -1.109 7.275 -8.337 1.00 0.00 H new ATOM 233 N LEU A 19 1.662 3.175 -10.184 1.00 0.00 N ATOM 234 CA LEU A 19 2.798 2.275 -9.972 1.00 0.00 C ATOM 235 C LEU A 19 4.082 2.821 -10.593 1.00 0.00 C ATOM 236 O LEU A 19 5.134 2.771 -9.967 1.00 0.00 O ATOM 237 CB LEU A 19 2.499 0.872 -10.538 1.00 0.00 C ATOM 238 CG LEU A 19 1.519 0.049 -9.683 1.00 0.00 C ATOM 239 CD1 LEU A 19 1.151 -1.270 -10.371 1.00 0.00 C ATOM 240 CD2 LEU A 19 2.126 -0.287 -8.328 1.00 0.00 C ATOM 0 H LEU A 19 0.833 2.703 -10.546 1.00 0.00 H new ATOM 0 HA LEU A 19 2.949 2.202 -8.895 1.00 0.00 H new ATOM 0 HB2 LEU A 19 2.090 0.976 -11.543 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.435 0.322 -10.631 1.00 0.00 H new ATOM 0 HG LEU A 19 0.627 0.662 -9.555 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.458 -1.828 -9.741 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.681 -1.060 -11.332 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.053 -1.861 -10.530 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.413 -0.869 -7.744 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.037 -0.868 -8.471 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.363 0.635 -7.797 1.00 0.00 H new ATOM 252 N ASP A 20 3.996 3.389 -11.793 1.00 0.00 N ATOM 253 CA ASP A 20 5.166 3.881 -12.515 1.00 0.00 C ATOM 254 C ASP A 20 5.838 5.066 -11.804 1.00 0.00 C ATOM 255 O ASP A 20 7.057 5.239 -11.858 1.00 0.00 O ATOM 256 CB ASP A 20 4.757 4.258 -13.944 1.00 0.00 C ATOM 257 CG ASP A 20 5.896 4.036 -14.936 1.00 0.00 C ATOM 258 OD1 ASP A 20 7.084 4.147 -14.580 1.00 0.00 O ATOM 259 OD2 ASP A 20 5.603 3.664 -16.096 1.00 0.00 O ATOM 0 H ASP A 20 3.116 3.521 -12.291 1.00 0.00 H new ATOM 0 HA ASP A 20 5.907 3.082 -12.545 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.893 3.665 -14.243 1.00 0.00 H new ATOM 0 HB3 ASP A 20 4.450 5.304 -13.971 1.00 0.00 H new ATOM 264 N ARG A 21 5.077 5.887 -11.070 1.00 0.00 N ATOM 265 CA ARG A 21 5.644 6.965 -10.250 1.00 0.00 C ATOM 266 C ARG A 21 6.387 6.400 -9.034 1.00 0.00 C ATOM 267 O ARG A 21 7.008 7.181 -8.314 1.00 0.00 O ATOM 268 CB ARG A 21 4.526 7.925 -9.799 1.00 0.00 C ATOM 269 CG ARG A 21 3.888 8.764 -10.919 1.00 0.00 C ATOM 270 CD ARG A 21 4.560 10.123 -11.167 1.00 0.00 C ATOM 271 NE ARG A 21 5.871 10.015 -11.834 1.00 0.00 N ATOM 272 CZ ARG A 21 6.325 10.786 -12.835 1.00 0.00 C ATOM 273 NH1 ARG A 21 5.599 11.790 -13.312 1.00 0.00 N ATOM 274 NH2 ARG A 21 7.518 10.568 -13.369 1.00 0.00 N ATOM 0 H ARG A 21 4.060 5.824 -11.027 1.00 0.00 H new ATOM 0 HA ARG A 21 6.364 7.516 -10.856 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.743 7.342 -9.314 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.932 8.602 -9.047 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.912 8.188 -11.844 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.839 8.932 -10.675 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.900 10.740 -11.777 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.687 10.637 -10.214 1.00 0.00 H new ATOM 0 HE ARG A 21 6.496 9.281 -11.501 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.679 11.987 -12.917 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.961 12.365 -14.073 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.102 9.808 -13.020 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.852 11.160 -14.129 1.00 0.00 H new ATOM 288 N LEU A 22 6.313 5.093 -8.769 1.00 0.00 N ATOM 289 CA LEU A 22 6.949 4.419 -7.647 1.00 0.00 C ATOM 290 C LEU A 22 8.137 3.590 -8.174 1.00 0.00 C ATOM 291 O LEU A 22 8.582 3.755 -9.310 1.00 0.00 O ATOM 292 CB LEU A 22 5.935 3.556 -6.856 1.00 0.00 C ATOM 293 CG LEU A 22 4.473 4.027 -6.690 1.00 0.00 C ATOM 294 CD1 LEU A 22 3.689 3.050 -5.803 1.00 0.00 C ATOM 295 CD2 LEU A 22 4.349 5.417 -6.079 1.00 0.00 C ATOM 0 H LEU A 22 5.783 4.452 -9.360 1.00 0.00 H new ATOM 0 HA LEU A 22 7.325 5.160 -6.941 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.906 2.575 -7.331 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.344 3.414 -5.856 1.00 0.00 H new ATOM 0 HG LEU A 22 4.063 4.061 -7.699 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.662 3.398 -5.698 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.692 2.061 -6.261 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.156 2.996 -4.820 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.296 5.683 -5.992 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.808 5.422 -5.090 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.855 6.141 -6.717 1.00 0.00 H new ATOM 307 N SER A 23 8.708 2.725 -7.336 1.00 0.00 N ATOM 308 CA SER A 23 9.848 1.853 -7.604 1.00 0.00 C ATOM 309 C SER A 23 9.526 0.447 -7.065 1.00 0.00 C ATOM 310 O SER A 23 9.812 0.143 -5.904 1.00 0.00 O ATOM 311 CB SER A 23 11.110 2.473 -6.965 1.00 0.00 C ATOM 312 OG SER A 23 11.307 3.817 -7.393 1.00 0.00 O ATOM 0 H SER A 23 8.360 2.608 -6.384 1.00 0.00 H new ATOM 0 HA SER A 23 10.043 1.757 -8.672 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.020 2.446 -5.879 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.983 1.875 -7.227 1.00 0.00 H new ATOM 0 HG SER A 23 12.112 4.180 -6.969 1.00 0.00 H new ATOM 318 N ILE A 24 8.837 -0.388 -7.854 1.00 0.00 N ATOM 319 CA ILE A 24 8.354 -1.715 -7.440 1.00 0.00 C ATOM 320 C ILE A 24 9.531 -2.703 -7.494 1.00 0.00 C ATOM 321 O ILE A 24 10.465 -2.497 -8.279 1.00 0.00 O ATOM 322 CB ILE A 24 7.137 -2.153 -8.308 1.00 0.00 C ATOM 323 CG1 ILE A 24 5.863 -1.300 -8.108 1.00 0.00 C ATOM 324 CG2 ILE A 24 6.729 -3.607 -8.017 1.00 0.00 C ATOM 325 CD1 ILE A 24 5.912 0.099 -8.719 1.00 0.00 C ATOM 0 H ILE A 24 8.594 -0.157 -8.817 1.00 0.00 H new ATOM 0 HA ILE A 24 7.987 -1.689 -6.414 1.00 0.00 H new ATOM 0 HB ILE A 24 7.496 -2.022 -9.329 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.016 -1.836 -8.536 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.673 -1.205 -7.039 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.877 -3.878 -8.641 1.00 0.00 H new ATOM 0 HG22 ILE A 24 7.565 -4.271 -8.237 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.455 -3.705 -6.966 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.972 0.615 -8.523 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.733 0.661 -8.275 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.066 0.021 -9.795 1.00 0.00 H new ATOM 337 N SER A 25 9.492 -3.770 -6.687 1.00 0.00 N ATOM 338 CA SER A 25 10.522 -4.803 -6.653 1.00 0.00 C ATOM 339 C SER A 25 9.902 -6.118 -6.162 1.00 0.00 C ATOM 340 O SER A 25 9.099 -6.095 -5.229 1.00 0.00 O ATOM 341 CB SER A 25 11.620 -4.282 -5.706 1.00 0.00 C ATOM 342 OG SER A 25 12.606 -5.233 -5.344 1.00 0.00 O ATOM 0 H SER A 25 8.730 -3.938 -6.031 1.00 0.00 H new ATOM 0 HA SER A 25 10.950 -5.007 -7.635 1.00 0.00 H new ATOM 0 HB2 SER A 25 12.113 -3.433 -6.180 1.00 0.00 H new ATOM 0 HB3 SER A 25 11.147 -3.909 -4.798 1.00 0.00 H new ATOM 0 HG SER A 25 13.260 -4.815 -4.745 1.00 0.00 H new ATOM 348 N TYR A 26 10.333 -7.269 -6.695 1.00 0.00 N ATOM 349 CA TYR A 26 9.954 -8.597 -6.188 1.00 0.00 C ATOM 350 C TYR A 26 11.191 -9.447 -5.819 1.00 0.00 C ATOM 351 O TYR A 26 11.887 -9.999 -6.683 1.00 0.00 O ATOM 352 CB TYR A 26 9.014 -9.303 -7.180 1.00 0.00 C ATOM 353 CG TYR A 26 7.978 -8.400 -7.836 1.00 0.00 C ATOM 354 CD1 TYR A 26 6.748 -8.066 -7.225 1.00 0.00 C ATOM 355 CD2 TYR A 26 8.308 -7.813 -9.068 1.00 0.00 C ATOM 356 CE1 TYR A 26 5.845 -7.225 -7.896 1.00 0.00 C ATOM 357 CE2 TYR A 26 7.430 -6.936 -9.711 1.00 0.00 C ATOM 358 CZ TYR A 26 6.159 -6.685 -9.159 1.00 0.00 C ATOM 359 OH TYR A 26 5.237 -5.942 -9.829 1.00 0.00 O ATOM 0 H TYR A 26 10.961 -7.306 -7.498 1.00 0.00 H new ATOM 0 HA TYR A 26 9.401 -8.465 -5.258 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.616 -9.767 -7.961 1.00 0.00 H new ATOM 0 HB3 TYR A 26 8.495 -10.107 -6.657 1.00 0.00 H new ATOM 0 HD1 TYR A 26 6.504 -8.455 -6.248 1.00 0.00 H new ATOM 0 HD2 TYR A 26 9.258 -8.043 -9.527 1.00 0.00 H new ATOM 0 HE1 TYR A 26 4.896 -6.989 -7.437 1.00 0.00 H new ATOM 0 HE2 TYR A 26 7.726 -6.452 -10.630 1.00 0.00 H new ATOM 0 HH TYR A 26 5.615 -5.645 -10.683 1.00 0.00 H new ATOM 369 N CYS A 27 11.479 -9.536 -4.517 1.00 0.00 N ATOM 370 CA CYS A 27 12.505 -10.355 -3.858 1.00 0.00 C ATOM 371 C CYS A 27 11.957 -11.750 -3.489 1.00 0.00 C ATOM 372 O CYS A 27 10.856 -12.131 -3.902 1.00 0.00 O ATOM 373 CB CYS A 27 12.963 -9.621 -2.584 1.00 0.00 C ATOM 374 SG CYS A 27 14.634 -10.107 -2.063 1.00 0.00 S ATOM 0 H CYS A 27 10.954 -8.988 -3.835 1.00 0.00 H new ATOM 0 HA CYS A 27 13.342 -10.499 -4.542 1.00 0.00 H new ATOM 0 HB2 CYS A 27 12.939 -8.546 -2.760 1.00 0.00 H new ATOM 0 HB3 CYS A 27 12.260 -9.828 -1.777 1.00 0.00 H new ATOM 0 HG CYS A 27 14.961 -9.453 -0.988 1.00 0.00 H new ATOM 585 N LYS A 43 8.074 -12.053 -2.959 1.00 0.00 N ATOM 586 CA LYS A 43 7.878 -10.811 -2.219 1.00 0.00 C ATOM 587 C LYS A 43 7.237 -9.824 -3.174 1.00 0.00 C ATOM 588 O LYS A 43 7.358 -9.961 -4.394 1.00 0.00 O ATOM 589 CB LYS A 43 9.195 -10.252 -1.647 1.00 0.00 C ATOM 590 CG LYS A 43 8.979 -9.045 -0.701 1.00 0.00 C ATOM 591 CD LYS A 43 10.134 -8.731 0.254 1.00 0.00 C ATOM 592 CE LYS A 43 11.070 -7.691 -0.338 1.00 0.00 C ATOM 593 NZ LYS A 43 12.348 -7.524 0.399 1.00 0.00 N ATOM 0 HA LYS A 43 7.239 -10.995 -1.355 1.00 0.00 H new ATOM 0 HB2 LYS A 43 9.714 -11.043 -1.106 1.00 0.00 H new ATOM 0 HB3 LYS A 43 9.843 -9.950 -2.470 1.00 0.00 H new ATOM 0 HG2 LYS A 43 8.785 -8.161 -1.309 1.00 0.00 H new ATOM 0 HG3 LYS A 43 8.082 -9.228 -0.109 1.00 0.00 H new ATOM 0 HD2 LYS A 43 9.737 -8.369 1.202 1.00 0.00 H new ATOM 0 HD3 LYS A 43 10.690 -9.644 0.469 1.00 0.00 H new ATOM 0 HE2 LYS A 43 11.293 -7.966 -1.369 1.00 0.00 H new ATOM 0 HE3 LYS A 43 10.554 -6.731 -0.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 12.648 -6.529 0.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 12.214 -7.800 1.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 13.079 -8.126 -0.032 1.00 0.00 H new ATOM 607 N ALA A 44 6.561 -8.829 -2.633 1.00 0.00 N ATOM 608 CA ALA A 44 6.306 -7.610 -3.360 1.00 0.00 C ATOM 609 C ALA A 44 6.753 -6.499 -2.441 1.00 0.00 C ATOM 610 O ALA A 44 6.457 -6.509 -1.246 1.00 0.00 O ATOM 611 CB ALA A 44 4.836 -7.503 -3.755 1.00 0.00 C ATOM 0 H ALA A 44 6.179 -8.846 -1.688 1.00 0.00 H new ATOM 0 HA ALA A 44 6.848 -7.567 -4.305 1.00 0.00 H new ATOM 0 HB1 ALA A 44 4.673 -6.574 -4.302 1.00 0.00 H new ATOM 0 HB2 ALA A 44 4.567 -8.349 -4.388 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.217 -7.509 -2.858 1.00 0.00 H new ATOM 617 N GLU A 45 7.492 -5.559 -2.990 1.00 0.00 N ATOM 618 CA GLU A 45 7.958 -4.345 -2.374 1.00 0.00 C ATOM 619 C GLU A 45 7.601 -3.231 -3.335 1.00 0.00 C ATOM 620 O GLU A 45 7.549 -3.429 -4.553 1.00 0.00 O ATOM 621 CB GLU A 45 9.472 -4.471 -2.182 1.00 0.00 C ATOM 622 CG GLU A 45 10.181 -3.204 -1.690 1.00 0.00 C ATOM 623 CD GLU A 45 11.638 -3.489 -1.343 1.00 0.00 C ATOM 624 OE1 GLU A 45 11.933 -4.510 -0.690 1.00 0.00 O ATOM 625 OE2 GLU A 45 12.535 -2.713 -1.751 1.00 0.00 O ATOM 0 H GLU A 45 7.805 -5.635 -3.958 1.00 0.00 H new ATOM 0 HA GLU A 45 7.512 -4.147 -1.399 1.00 0.00 H new ATOM 0 HB2 GLU A 45 9.665 -5.274 -1.471 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.918 -4.771 -3.130 1.00 0.00 H new ATOM 0 HG2 GLU A 45 10.131 -2.434 -2.460 1.00 0.00 H new ATOM 0 HG3 GLU A 45 9.665 -2.812 -0.813 1.00 0.00 H new ATOM 632 N VAL A 46 7.450 -2.043 -2.781 1.00 0.00 N ATOM 633 CA VAL A 46 7.603 -0.821 -3.518 1.00 0.00 C ATOM 634 C VAL A 46 8.393 0.144 -2.641 1.00 0.00 C ATOM 635 O VAL A 46 8.403 0.042 -1.410 1.00 0.00 O ATOM 636 CB VAL A 46 6.224 -0.319 -3.986 1.00 0.00 C ATOM 637 CG1 VAL A 46 5.400 0.335 -2.880 1.00 0.00 C ATOM 638 CG2 VAL A 46 6.374 0.690 -5.117 1.00 0.00 C ATOM 0 H VAL A 46 7.216 -1.907 -1.798 1.00 0.00 H new ATOM 0 HA VAL A 46 8.171 -0.947 -4.440 1.00 0.00 H new ATOM 0 HB VAL A 46 5.694 -1.211 -4.319 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.443 0.663 -3.285 1.00 0.00 H new ATOM 0 HG12 VAL A 46 5.228 -0.385 -2.080 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.940 1.195 -2.484 1.00 0.00 H new ATOM 0 HG21 VAL A 46 5.388 1.032 -5.433 1.00 0.00 H new ATOM 0 HG22 VAL A 46 6.959 1.541 -4.770 1.00 0.00 H new ATOM 0 HG23 VAL A 46 6.882 0.220 -5.959 1.00 0.00 H new ATOM 648 N ARG A 47 9.039 1.095 -3.296 1.00 0.00 N ATOM 649 CA ARG A 47 9.688 2.247 -2.713 1.00 0.00 C ATOM 650 C ARG A 47 9.212 3.458 -3.500 1.00 0.00 C ATOM 651 O ARG A 47 8.922 3.309 -4.683 1.00 0.00 O ATOM 652 CB ARG A 47 11.203 2.019 -2.784 1.00 0.00 C ATOM 653 CG ARG A 47 12.035 3.287 -2.591 1.00 0.00 C ATOM 654 CD ARG A 47 13.482 2.952 -2.199 1.00 0.00 C ATOM 655 NE ARG A 47 14.150 2.187 -3.268 1.00 0.00 N ATOM 656 CZ ARG A 47 14.499 2.647 -4.479 1.00 0.00 C ATOM 657 NH1 ARG A 47 14.523 3.945 -4.750 1.00 0.00 N ATOM 658 NH2 ARG A 47 14.794 1.790 -5.449 1.00 0.00 N ATOM 0 H ARG A 47 9.127 1.077 -4.312 1.00 0.00 H new ATOM 0 HA ARG A 47 9.443 2.409 -1.663 1.00 0.00 H new ATOM 0 HB2 ARG A 47 11.486 1.292 -2.023 1.00 0.00 H new ATOM 0 HB3 ARG A 47 11.449 1.580 -3.751 1.00 0.00 H new ATOM 0 HG2 ARG A 47 12.031 3.870 -3.512 1.00 0.00 H new ATOM 0 HG3 ARG A 47 11.581 3.908 -1.819 1.00 0.00 H new ATOM 0 HD2 ARG A 47 14.033 3.872 -2.005 1.00 0.00 H new ATOM 0 HD3 ARG A 47 13.489 2.375 -1.274 1.00 0.00 H new ATOM 0 HE ARG A 47 14.368 1.211 -3.067 1.00 0.00 H new ATOM 0 HH11 ARG A 47 14.272 4.621 -4.029 1.00 0.00 H new ATOM 0 HH12 ARG A 47 14.792 4.267 -5.680 1.00 0.00 H new ATOM 0 HH21 ARG A 47 14.755 0.786 -5.272 1.00 0.00 H new ATOM 0 HH22 ARG A 47 15.060 2.135 -6.371 1.00 0.00 H new ATOM 672 N PHE A 48 9.100 4.629 -2.887 1.00 0.00 N ATOM 673 CA PHE A 48 8.949 5.883 -3.609 1.00 0.00 C ATOM 674 C PHE A 48 9.595 6.999 -2.793 1.00 0.00 C ATOM 675 O PHE A 48 9.415 7.034 -1.575 1.00 0.00 O ATOM 676 CB PHE A 48 7.462 6.134 -3.920 1.00 0.00 C ATOM 677 CG PHE A 48 6.465 6.018 -2.776 1.00 0.00 C ATOM 678 CD1 PHE A 48 5.831 4.790 -2.492 1.00 0.00 C ATOM 679 CD2 PHE A 48 6.104 7.167 -2.051 1.00 0.00 C ATOM 680 CE1 PHE A 48 4.832 4.718 -1.501 1.00 0.00 C ATOM 681 CE2 PHE A 48 5.116 7.094 -1.053 1.00 0.00 C ATOM 682 CZ PHE A 48 4.466 5.876 -0.793 1.00 0.00 C ATOM 0 H PHE A 48 9.111 4.735 -1.873 1.00 0.00 H new ATOM 0 HA PHE A 48 9.458 5.845 -4.572 1.00 0.00 H new ATOM 0 HB2 PHE A 48 7.373 7.136 -4.341 1.00 0.00 H new ATOM 0 HB3 PHE A 48 7.160 5.433 -4.699 1.00 0.00 H new ATOM 0 HD1 PHE A 48 6.113 3.901 -3.037 1.00 0.00 H new ATOM 0 HD2 PHE A 48 6.587 8.110 -2.261 1.00 0.00 H new ATOM 0 HE1 PHE A 48 4.349 3.776 -1.286 1.00 0.00 H new ATOM 0 HE2 PHE A 48 4.857 7.976 -0.486 1.00 0.00 H new ATOM 0 HZ PHE A 48 3.685 5.829 -0.049 1.00 0.00 H new ATOM 692 N HIS A 49 10.333 7.918 -3.423 1.00 0.00 N ATOM 693 CA HIS A 49 10.745 9.187 -2.828 1.00 0.00 C ATOM 694 C HIS A 49 9.514 10.025 -2.505 1.00 0.00 C ATOM 695 O HIS A 49 9.059 10.840 -3.305 1.00 0.00 O ATOM 696 CB HIS A 49 11.769 9.905 -3.721 1.00 0.00 C ATOM 697 CG HIS A 49 12.246 11.211 -3.131 1.00 0.00 C ATOM 698 ND1 HIS A 49 12.346 12.400 -3.818 1.00 0.00 N ATOM 699 CD2 HIS A 49 12.590 11.452 -1.824 1.00 0.00 C ATOM 700 CE1 HIS A 49 12.683 13.354 -2.939 1.00 0.00 C ATOM 701 NE2 HIS A 49 12.843 12.823 -1.715 1.00 0.00 N ATOM 0 H HIS A 49 10.666 7.796 -4.379 1.00 0.00 H new ATOM 0 HA HIS A 49 11.260 9.007 -1.884 1.00 0.00 H new ATOM 0 HB2 HIS A 49 12.625 9.250 -3.883 1.00 0.00 H new ATOM 0 HB3 HIS A 49 11.323 10.094 -4.698 1.00 0.00 H new ATOM 0 HD2 HIS A 49 12.653 10.722 -1.031 1.00 0.00 H new ATOM 0 HE1 HIS A 49 12.808 14.399 -3.180 1.00 0.00 H new ATOM 0 HE2 HIS A 49 13.101 13.326 -0.866 1.00 0.00 H new ATOM 709 N LEU A 50 9.001 9.820 -1.293 1.00 0.00 N ATOM 710 CA LEU A 50 7.783 10.372 -0.723 1.00 0.00 C ATOM 711 C LEU A 50 7.752 11.884 -0.896 1.00 0.00 C ATOM 712 O LEU A 50 6.713 12.441 -1.245 1.00 0.00 O ATOM 713 CB LEU A 50 7.740 9.898 0.741 1.00 0.00 C ATOM 714 CG LEU A 50 6.839 10.632 1.744 1.00 0.00 C ATOM 715 CD1 LEU A 50 7.361 12.024 2.108 1.00 0.00 C ATOM 716 CD2 LEU A 50 5.371 10.648 1.314 1.00 0.00 C ATOM 0 H LEU A 50 9.474 9.207 -0.629 1.00 0.00 H new ATOM 0 HA LEU A 50 6.883 10.024 -1.230 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.439 8.850 0.737 1.00 0.00 H new ATOM 0 HB3 LEU A 50 8.759 9.936 1.127 1.00 0.00 H new ATOM 0 HG LEU A 50 6.881 10.049 2.664 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.682 12.493 2.820 1.00 0.00 H new ATOM 0 HD12 LEU A 50 8.351 11.936 2.555 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.422 12.636 1.208 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.779 11.180 2.059 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.279 11.151 0.352 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.007 9.625 1.224 1.00 0.00 H new ATOM 728 N ALA A 51 8.890 12.542 -0.676 1.00 0.00 N ATOM 729 CA ALA A 51 8.977 13.988 -0.740 1.00 0.00 C ATOM 730 C ALA A 51 8.581 14.504 -2.127 1.00 0.00 C ATOM 731 O ALA A 51 7.941 15.552 -2.212 1.00 0.00 O ATOM 732 CB ALA A 51 10.381 14.426 -0.318 1.00 0.00 C ATOM 0 H ALA A 51 9.772 12.082 -0.449 1.00 0.00 H new ATOM 0 HA ALA A 51 8.265 14.433 -0.044 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.452 15.513 -0.364 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.575 14.093 0.701 1.00 0.00 H new ATOM 0 HB3 ALA A 51 11.117 13.985 -0.990 1.00 0.00 H new ATOM 738 N SER A 52 8.871 13.748 -3.187 1.00 0.00 N ATOM 739 CA SER A 52 8.477 14.041 -4.557 1.00 0.00 C ATOM 740 C SER A 52 7.521 12.957 -5.070 1.00 0.00 C ATOM 741 O SER A 52 7.574 12.603 -6.249 1.00 0.00 O ATOM 742 CB SER A 52 9.732 14.211 -5.425 1.00 0.00 C ATOM 743 OG SER A 52 9.527 15.225 -6.388 1.00 0.00 O ATOM 0 H SER A 52 9.407 12.884 -3.107 1.00 0.00 H new ATOM 0 HA SER A 52 7.929 14.982 -4.606 1.00 0.00 H new ATOM 0 HB2 SER A 52 10.586 14.464 -4.797 1.00 0.00 H new ATOM 0 HB3 SER A 52 9.969 13.270 -5.922 1.00 0.00 H new ATOM 0 HG SER A 52 10.334 15.325 -6.934 1.00 0.00 H new ATOM 749 N ALA A 53 6.666 12.409 -4.192 1.00 0.00 N ATOM 750 CA ALA A 53 5.564 11.568 -4.633 1.00 0.00 C ATOM 751 C ALA A 53 4.718 12.386 -5.602 1.00 0.00 C ATOM 752 O ALA A 53 4.519 11.969 -6.731 1.00 0.00 O ATOM 753 CB ALA A 53 4.742 11.055 -3.447 1.00 0.00 C ATOM 0 H ALA A 53 6.723 12.537 -3.182 1.00 0.00 H new ATOM 0 HA ALA A 53 5.945 10.679 -5.137 1.00 0.00 H new ATOM 0 HB1 ALA A 53 3.927 10.430 -3.812 1.00 0.00 H new ATOM 0 HB2 ALA A 53 5.382 10.468 -2.788 1.00 0.00 H new ATOM 0 HB3 ALA A 53 4.331 11.901 -2.896 1.00 0.00 H new ATOM 759 N ASP A 54 4.278 13.572 -5.170 1.00 0.00 N ATOM 760 CA ASP A 54 3.654 14.634 -5.972 1.00 0.00 C ATOM 761 C ASP A 54 2.210 14.318 -6.380 1.00 0.00 C ATOM 762 O ASP A 54 1.386 15.226 -6.459 1.00 0.00 O ATOM 763 CB ASP A 54 4.555 15.011 -7.158 1.00 0.00 C ATOM 764 CG ASP A 54 3.924 16.056 -8.065 1.00 0.00 C ATOM 765 OD1 ASP A 54 4.142 17.268 -7.809 1.00 0.00 O ATOM 766 OD2 ASP A 54 3.343 15.694 -9.102 1.00 0.00 O ATOM 0 H ASP A 54 4.352 13.835 -4.187 1.00 0.00 H new ATOM 0 HA ASP A 54 3.565 15.515 -5.337 1.00 0.00 H new ATOM 0 HB2 ASP A 54 5.505 15.389 -6.781 1.00 0.00 H new ATOM 0 HB3 ASP A 54 4.776 14.116 -7.740 1.00 0.00 H new ATOM 771 N TRP A 55 1.841 13.039 -6.500 1.00 0.00 N ATOM 772 CA TRP A 55 0.449 12.593 -6.439 1.00 0.00 C ATOM 773 C TRP A 55 -0.091 12.607 -4.997 1.00 0.00 C ATOM 774 O TRP A 55 -1.301 12.462 -4.806 1.00 0.00 O ATOM 775 CB TRP A 55 0.301 11.209 -7.103 1.00 0.00 C ATOM 776 CG TRP A 55 1.268 10.157 -6.650 1.00 0.00 C ATOM 777 CD1 TRP A 55 2.525 10.012 -7.119 1.00 0.00 C ATOM 778 CD2 TRP A 55 1.127 9.160 -5.595 1.00 0.00 C ATOM 779 NE1 TRP A 55 3.200 9.081 -6.363 1.00 0.00 N ATOM 780 CE2 TRP A 55 2.399 8.554 -5.381 1.00 0.00 C ATOM 781 CE3 TRP A 55 0.074 8.744 -4.757 1.00 0.00 C ATOM 782 CZ2 TRP A 55 2.641 7.661 -4.331 1.00 0.00 C ATOM 783 CZ3 TRP A 55 0.295 7.800 -3.738 1.00 0.00 C ATOM 784 CH2 TRP A 55 1.577 7.273 -3.510 1.00 0.00 C ATOM 0 H TRP A 55 2.507 12.279 -6.643 1.00 0.00 H new ATOM 0 HA TRP A 55 -0.162 13.299 -7.001 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -0.711 10.847 -6.921 1.00 0.00 H new ATOM 0 HB3 TRP A 55 0.407 11.332 -8.181 1.00 0.00 H new ATOM 0 HD1 TRP A 55 2.939 10.546 -7.961 1.00 0.00 H new ATOM 0 HE1 TRP A 55 4.173 8.816 -6.514 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -0.915 9.155 -4.899 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.635 7.277 -4.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -0.532 7.476 -3.123 1.00 0.00 H new ATOM 0 HH2 TRP A 55 1.740 6.572 -2.705 1.00 0.00 H new ATOM 795 N ILE A 56 0.759 12.793 -3.978 1.00 0.00 N ATOM 796 CA ILE A 56 0.364 12.961 -2.573 1.00 0.00 C ATOM 797 C ILE A 56 0.435 14.448 -2.222 1.00 0.00 C ATOM 798 O ILE A 56 1.424 15.124 -2.512 1.00 0.00 O ATOM 799 CB ILE A 56 1.271 12.123 -1.622 1.00 0.00 C ATOM 800 CG1 ILE A 56 1.351 10.623 -1.981 1.00 0.00 C ATOM 801 CG2 ILE A 56 0.806 12.245 -0.157 1.00 0.00 C ATOM 802 CD1 ILE A 56 2.317 9.827 -1.078 1.00 0.00 C ATOM 0 H ILE A 56 1.769 12.832 -4.112 1.00 0.00 H new ATOM 0 HA ILE A 56 -0.655 12.597 -2.440 1.00 0.00 H new ATOM 0 HB ILE A 56 2.267 12.547 -1.751 1.00 0.00 H new ATOM 0 HG12 ILE A 56 0.355 10.186 -1.909 1.00 0.00 H new ATOM 0 HG13 ILE A 56 1.669 10.522 -3.019 1.00 0.00 H new ATOM 0 HG21 ILE A 56 1.458 11.650 0.482 1.00 0.00 H new ATOM 0 HG22 ILE A 56 0.849 13.289 0.153 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -0.218 11.882 -0.069 1.00 0.00 H new ATOM 0 HD11 ILE A 56 2.324 8.781 -1.386 1.00 0.00 H new ATOM 0 HD12 ILE A 56 3.322 10.239 -1.168 1.00 0.00 H new ATOM 0 HD13 ILE A 56 1.988 9.898 -0.041 1.00 0.00 H new ATOM 814 N GLU A 57 -0.610 14.900 -1.531 1.00 0.00 N ATOM 815 CA GLU A 57 -0.782 16.208 -0.917 1.00 0.00 C ATOM 816 C GLU A 57 0.361 16.535 0.027 1.00 0.00 C ATOM 817 O GLU A 57 0.814 15.661 0.757 1.00 0.00 O ATOM 818 CB GLU A 57 -2.099 16.229 -0.129 1.00 0.00 C ATOM 819 CG GLU A 57 -3.268 15.530 -0.783 1.00 0.00 C ATOM 820 CD GLU A 57 -4.602 15.948 -0.157 1.00 0.00 C ATOM 821 OE1 GLU A 57 -5.097 17.062 -0.437 1.00 0.00 O ATOM 822 OE2 GLU A 57 -5.193 15.157 0.608 1.00 0.00 O ATOM 0 H GLU A 57 -1.425 14.307 -1.375 1.00 0.00 H new ATOM 0 HA GLU A 57 -0.797 16.954 -1.712 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -1.925 15.771 0.845 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -2.376 17.268 0.052 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -3.279 15.759 -1.849 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -3.145 14.451 -0.690 1.00 0.00 H new ATOM 829 N GLU A 58 0.740 17.807 0.127 1.00 0.00 N ATOM 830 CA GLU A 58 1.624 18.295 1.177 1.00 0.00 C ATOM 831 C GLU A 58 1.305 17.749 2.558 1.00 0.00 C ATOM 832 O GLU A 58 2.223 17.224 3.200 1.00 0.00 O ATOM 833 CB GLU A 58 1.558 19.819 1.293 1.00 0.00 C ATOM 834 CG GLU A 58 2.782 20.481 0.696 1.00 0.00 C ATOM 835 CD GLU A 58 2.396 21.090 -0.642 1.00 0.00 C ATOM 836 OE1 GLU A 58 1.810 22.200 -0.615 1.00 0.00 O ATOM 837 OE2 GLU A 58 2.528 20.409 -1.684 1.00 0.00 O ATOM 0 H GLU A 58 0.439 18.532 -0.524 1.00 0.00 H new ATOM 0 HA GLU A 58 2.612 17.948 0.873 1.00 0.00 H new ATOM 0 HB2 GLU A 58 0.664 20.184 0.787 1.00 0.00 H new ATOM 0 HB3 GLU A 58 1.468 20.100 2.342 1.00 0.00 H new ATOM 0 HG2 GLU A 58 3.162 21.251 1.367 1.00 0.00 H new ATOM 0 HG3 GLU A 58 3.581 19.751 0.564 1.00 0.00 H new ATOM 844 N PRO A 59 0.079 17.929 3.084 1.00 0.00 N ATOM 845 CA PRO A 59 -0.105 17.694 4.496 1.00 0.00 C ATOM 846 C PRO A 59 -0.017 16.191 4.773 1.00 0.00 C ATOM 847 O PRO A 59 0.388 15.780 5.862 1.00 0.00 O ATOM 848 CB PRO A 59 -1.464 18.291 4.863 1.00 0.00 C ATOM 849 CG PRO A 59 -2.238 18.317 3.544 1.00 0.00 C ATOM 850 CD PRO A 59 -1.168 18.344 2.450 1.00 0.00 C ATOM 0 HA PRO A 59 0.666 18.164 5.107 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -1.975 17.685 5.611 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -1.358 19.292 5.281 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -2.879 17.441 3.446 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -2.884 19.193 3.484 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -1.431 17.672 1.633 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -1.073 19.343 2.024 1.00 0.00 H new ATOM 858 N VAL A 60 -0.334 15.380 3.760 1.00 0.00 N ATOM 859 CA VAL A 60 -0.278 13.939 3.806 1.00 0.00 C ATOM 860 C VAL A 60 1.191 13.514 3.671 1.00 0.00 C ATOM 861 O VAL A 60 1.673 12.745 4.502 1.00 0.00 O ATOM 862 CB VAL A 60 -1.212 13.401 2.705 1.00 0.00 C ATOM 863 CG1 VAL A 60 -1.246 11.877 2.671 1.00 0.00 C ATOM 864 CG2 VAL A 60 -2.663 13.884 2.889 1.00 0.00 C ATOM 0 H VAL A 60 -0.647 15.735 2.857 1.00 0.00 H new ATOM 0 HA VAL A 60 -0.630 13.518 4.748 1.00 0.00 H new ATOM 0 HB VAL A 60 -0.801 13.788 1.773 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -1.918 11.546 1.879 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -0.243 11.495 2.480 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -1.601 11.500 3.630 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -3.285 13.480 2.090 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -3.041 13.541 3.852 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -2.691 14.973 2.855 1.00 0.00 H new ATOM 874 N ARG A 61 1.947 14.056 2.699 1.00 0.00 N ATOM 875 CA ARG A 61 3.375 13.771 2.518 1.00 0.00 C ATOM 876 C ARG A 61 4.099 13.952 3.841 1.00 0.00 C ATOM 877 O ARG A 61 4.801 13.049 4.292 1.00 0.00 O ATOM 878 CB ARG A 61 4.057 14.664 1.453 1.00 0.00 C ATOM 879 CG ARG A 61 3.791 14.295 -0.011 1.00 0.00 C ATOM 880 CD ARG A 61 4.699 15.053 -0.998 1.00 0.00 C ATOM 881 NE ARG A 61 4.198 16.403 -1.320 1.00 0.00 N ATOM 882 CZ ARG A 61 4.512 17.104 -2.423 1.00 0.00 C ATOM 883 NH1 ARG A 61 5.512 16.714 -3.209 1.00 0.00 N ATOM 884 NH2 ARG A 61 3.840 18.198 -2.759 1.00 0.00 N ATOM 0 H ARG A 61 1.576 14.711 2.011 1.00 0.00 H new ATOM 0 HA ARG A 61 3.440 12.742 2.164 1.00 0.00 H new ATOM 0 HB2 ARG A 61 3.734 15.693 1.611 1.00 0.00 H new ATOM 0 HB3 ARG A 61 5.133 14.638 1.623 1.00 0.00 H new ATOM 0 HG2 ARG A 61 3.937 13.223 -0.142 1.00 0.00 H new ATOM 0 HG3 ARG A 61 2.749 14.506 -0.249 1.00 0.00 H new ATOM 0 HD2 ARG A 61 5.700 15.134 -0.574 1.00 0.00 H new ATOM 0 HD3 ARG A 61 4.789 14.475 -1.918 1.00 0.00 H new ATOM 0 HE ARG A 61 3.562 16.839 -0.652 1.00 0.00 H new ATOM 0 HH11 ARG A 61 6.047 15.877 -2.976 1.00 0.00 H new ATOM 0 HH12 ARG A 61 5.744 17.252 -4.044 1.00 0.00 H new ATOM 0 HH21 ARG A 61 3.068 18.522 -2.176 1.00 0.00 H new ATOM 0 HH22 ARG A 61 4.095 18.715 -3.600 1.00 0.00 H new ATOM 898 N GLN A 62 3.931 15.118 4.462 1.00 0.00 N ATOM 899 CA GLN A 62 4.657 15.440 5.679 1.00 0.00 C ATOM 900 C GLN A 62 4.093 14.696 6.899 1.00 0.00 C ATOM 901 O GLN A 62 4.775 14.651 7.921 1.00 0.00 O ATOM 902 CB GLN A 62 4.746 16.962 5.866 1.00 0.00 C ATOM 903 CG GLN A 62 3.462 17.548 6.445 1.00 0.00 C ATOM 904 CD GLN A 62 3.284 19.033 6.157 1.00 0.00 C ATOM 905 OE1 GLN A 62 3.454 19.880 7.030 1.00 0.00 O ATOM 906 NE2 GLN A 62 2.965 19.378 4.924 1.00 0.00 N ATOM 0 H GLN A 62 3.299 15.851 4.140 1.00 0.00 H new ATOM 0 HA GLN A 62 5.681 15.079 5.580 1.00 0.00 H new ATOM 0 HB2 GLN A 62 5.581 17.197 6.527 1.00 0.00 H new ATOM 0 HB3 GLN A 62 4.957 17.433 4.906 1.00 0.00 H new ATOM 0 HG2 GLN A 62 2.609 17.003 6.040 1.00 0.00 H new ATOM 0 HG3 GLN A 62 3.456 17.393 7.524 1.00 0.00 H new ATOM 0 HE21 GLN A 62 2.828 18.660 4.213 1.00 0.00 H new ATOM 0 HE22 GLN A 62 2.855 20.363 4.682 1.00 0.00 H new ATOM 915 N LYS A 63 2.893 14.092 6.835 1.00 0.00 N ATOM 916 CA LYS A 63 2.499 13.088 7.810 1.00 0.00 C ATOM 917 C LYS A 63 3.395 11.875 7.604 1.00 0.00 C ATOM 918 O LYS A 63 4.253 11.656 8.438 1.00 0.00 O ATOM 919 CB LYS A 63 1.005 12.739 7.741 1.00 0.00 C ATOM 920 CG LYS A 63 0.258 12.935 9.073 1.00 0.00 C ATOM 921 CD LYS A 63 -0.495 14.271 9.135 1.00 0.00 C ATOM 922 CE LYS A 63 -1.257 14.433 10.459 1.00 0.00 C ATOM 923 NZ LYS A 63 -2.499 15.216 10.281 1.00 0.00 N ATOM 0 H LYS A 63 2.192 14.287 6.120 1.00 0.00 H new ATOM 0 HA LYS A 63 2.633 13.483 8.817 1.00 0.00 H new ATOM 0 HB2 LYS A 63 0.533 13.356 6.976 1.00 0.00 H new ATOM 0 HB3 LYS A 63 0.898 11.701 7.425 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -0.448 12.117 9.213 1.00 0.00 H new ATOM 0 HG3 LYS A 63 0.971 12.885 9.896 1.00 0.00 H new ATOM 0 HD2 LYS A 63 0.212 15.093 9.019 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -1.195 14.333 8.302 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -1.501 13.450 10.862 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -0.617 14.927 11.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -2.987 15.305 11.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -2.264 16.163 9.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -3.121 14.732 9.602 1.00 0.00 H new ATOM 937 N ILE A 64 3.312 11.139 6.490 1.00 0.00 N ATOM 938 CA ILE A 64 4.129 9.976 6.152 1.00 0.00 C ATOM 939 C ILE A 64 5.620 10.215 6.469 1.00 0.00 C ATOM 940 O ILE A 64 6.253 9.308 7.010 1.00 0.00 O ATOM 941 CB ILE A 64 3.806 9.556 4.696 1.00 0.00 C ATOM 942 CG1 ILE A 64 2.445 8.817 4.556 1.00 0.00 C ATOM 943 CG2 ILE A 64 4.856 8.599 4.141 1.00 0.00 C ATOM 944 CD1 ILE A 64 1.334 9.678 3.970 1.00 0.00 C ATOM 0 H ILE A 64 2.633 11.354 5.760 1.00 0.00 H new ATOM 0 HA ILE A 64 3.880 9.123 6.783 1.00 0.00 H new ATOM 0 HB ILE A 64 3.782 10.497 4.146 1.00 0.00 H new ATOM 0 HG12 ILE A 64 2.582 7.939 3.925 1.00 0.00 H new ATOM 0 HG13 ILE A 64 2.134 8.459 5.537 1.00 0.00 H new ATOM 0 HG21 ILE A 64 4.596 8.327 3.118 1.00 0.00 H new ATOM 0 HG22 ILE A 64 5.832 9.085 4.150 1.00 0.00 H new ATOM 0 HG23 ILE A 64 4.892 7.701 4.758 1.00 0.00 H new ATOM 0 HD11 ILE A 64 0.417 9.093 3.904 1.00 0.00 H new ATOM 0 HD12 ILE A 64 1.167 10.543 4.612 1.00 0.00 H new ATOM 0 HD13 ILE A 64 1.622 10.015 2.974 1.00 0.00 H new ATOM 956 N ALA A 65 6.160 11.415 6.225 1.00 0.00 N ATOM 957 CA ALA A 65 7.548 11.779 6.499 1.00 0.00 C ATOM 958 C ALA A 65 7.938 11.489 7.955 1.00 0.00 C ATOM 959 O ALA A 65 9.078 11.134 8.263 1.00 0.00 O ATOM 960 CB ALA A 65 7.728 13.271 6.188 1.00 0.00 C ATOM 0 H ALA A 65 5.623 12.181 5.819 1.00 0.00 H new ATOM 0 HA ALA A 65 8.201 11.176 5.869 1.00 0.00 H new ATOM 0 HB1 ALA A 65 8.759 13.562 6.387 1.00 0.00 H new ATOM 0 HB2 ALA A 65 7.495 13.455 5.139 1.00 0.00 H new ATOM 0 HB3 ALA A 65 7.058 13.857 6.817 1.00 0.00 H new ATOM 966 N LEU A 66 6.994 11.748 8.854 1.00 0.00 N ATOM 967 CA LEU A 66 7.081 11.658 10.295 1.00 0.00 C ATOM 968 C LEU A 66 6.426 10.386 10.816 1.00 0.00 C ATOM 969 O LEU A 66 7.052 9.607 11.529 1.00 0.00 O ATOM 970 CB LEU A 66 6.407 12.906 10.888 1.00 0.00 C ATOM 971 CG LEU A 66 7.001 14.228 10.363 1.00 0.00 C ATOM 972 CD1 LEU A 66 6.153 15.411 10.822 1.00 0.00 C ATOM 973 CD2 LEU A 66 8.457 14.401 10.788 1.00 0.00 C ATOM 0 H LEU A 66 6.067 12.054 8.558 1.00 0.00 H new ATOM 0 HA LEU A 66 8.127 11.614 10.597 1.00 0.00 H new ATOM 0 HB2 LEU A 66 5.342 12.878 10.659 1.00 0.00 H new ATOM 0 HB3 LEU A 66 6.501 12.880 11.974 1.00 0.00 H new ATOM 0 HG LEU A 66 6.986 14.191 9.274 1.00 0.00 H new ATOM 0 HD11 LEU A 66 6.585 16.337 10.443 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.138 15.301 10.440 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.129 15.441 11.911 1.00 0.00 H new ATOM 0 HD21 LEU A 66 8.840 15.344 10.399 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.520 14.405 11.876 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.052 13.577 10.393 1.00 0.00 H new ATOM 985 N THR A 67 5.139 10.212 10.526 1.00 0.00 N ATOM 986 CA THR A 67 4.252 9.191 11.050 1.00 0.00 C ATOM 987 C THR A 67 4.718 7.807 10.609 1.00 0.00 C ATOM 988 O THR A 67 4.641 6.847 11.376 1.00 0.00 O ATOM 989 CB THR A 67 2.850 9.504 10.501 1.00 0.00 C ATOM 990 OG1 THR A 67 2.502 10.852 10.750 1.00 0.00 O ATOM 991 CG2 THR A 67 1.770 8.570 11.036 1.00 0.00 C ATOM 0 H THR A 67 4.659 10.829 9.870 1.00 0.00 H new ATOM 0 HA THR A 67 4.246 9.191 12.140 1.00 0.00 H new ATOM 0 HB THR A 67 2.902 9.337 9.425 1.00 0.00 H new ATOM 0 HG1 THR A 67 1.529 10.955 10.693 1.00 0.00 H new ATOM 0 HG21 THR A 67 0.806 8.846 10.609 1.00 0.00 H new ATOM 0 HG22 THR A 67 2.008 7.543 10.760 1.00 0.00 H new ATOM 0 HG23 THR A 67 1.723 8.653 12.122 1.00 0.00 H new ATOM 999 N HIS A 68 5.251 7.709 9.393 1.00 0.00 N ATOM 1000 CA HIS A 68 5.733 6.474 8.792 1.00 0.00 C ATOM 1001 C HIS A 68 7.256 6.537 8.655 1.00 0.00 C ATOM 1002 O HIS A 68 7.825 5.904 7.768 1.00 0.00 O ATOM 1003 CB HIS A 68 5.013 6.217 7.463 1.00 0.00 C ATOM 1004 CG HIS A 68 3.540 5.944 7.614 1.00 0.00 C ATOM 1005 ND1 HIS A 68 2.549 6.873 7.787 1.00 0.00 N flip ATOM 1006 CD2 HIS A 68 2.944 4.704 7.587 1.00 0.00 C flip ATOM 1007 CE1 HIS A 68 1.337 6.193 7.859 1.00 0.00 C flip ATOM 1008 NE2 HIS A 68 1.623 4.892 7.704 1.00 0.00 N flip ATOM 0 H HIS A 68 5.362 8.517 8.780 1.00 0.00 H new ATOM 0 HA HIS A 68 5.504 5.623 9.433 1.00 0.00 H new ATOM 0 HB2 HIS A 68 5.148 7.082 6.814 1.00 0.00 H new ATOM 0 HB3 HIS A 68 5.481 5.368 6.965 1.00 0.00 H new ATOM 0 HD2 HIS A 68 3.448 3.754 7.489 1.00 0.00 H new ATOM 0 HE1 HIS A 68 0.360 6.627 8.010 1.00 0.00 H new ATOM 0 HE2 HIS A 68 0.928 4.146 7.679 1.00 0.00 H new ATOM 1016 N LYS A 69 7.941 7.296 9.516 1.00 0.00 N ATOM 1017 CA LYS A 69 9.393 7.431 9.451 1.00 0.00 C ATOM 1018 C LYS A 69 10.099 6.082 9.576 1.00 0.00 C ATOM 1019 O LYS A 69 11.084 5.864 8.880 1.00 0.00 O ATOM 1020 CB LYS A 69 9.858 8.444 10.507 1.00 0.00 C ATOM 1021 CG LYS A 69 11.379 8.633 10.564 1.00 0.00 C ATOM 1022 CD LYS A 69 11.910 9.326 9.294 1.00 0.00 C ATOM 1023 CE LYS A 69 12.270 10.800 9.506 1.00 0.00 C ATOM 1024 NZ LYS A 69 13.525 10.971 10.263 1.00 0.00 N ATOM 0 H LYS A 69 7.506 7.828 10.270 1.00 0.00 H new ATOM 0 HA LYS A 69 9.670 7.812 8.468 1.00 0.00 H new ATOM 0 HB2 LYS A 69 9.390 9.407 10.302 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.506 8.120 11.486 1.00 0.00 H new ATOM 0 HG2 LYS A 69 11.640 9.227 11.440 1.00 0.00 H new ATOM 0 HG3 LYS A 69 11.863 7.663 10.680 1.00 0.00 H new ATOM 0 HD2 LYS A 69 12.792 8.792 8.940 1.00 0.00 H new ATOM 0 HD3 LYS A 69 11.158 9.253 8.509 1.00 0.00 H new ATOM 0 HE2 LYS A 69 12.364 11.291 8.537 1.00 0.00 H new ATOM 0 HE3 LYS A 69 11.458 11.296 10.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 13.725 11.985 10.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 13.429 10.527 11.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 14.307 10.522 9.745 1.00 0.00 H new ATOM 1038 N ASN A 70 9.586 5.151 10.380 1.00 0.00 N ATOM 1039 CA ASN A 70 10.132 3.799 10.491 1.00 0.00 C ATOM 1040 C ASN A 70 10.024 3.013 9.177 1.00 0.00 C ATOM 1041 O ASN A 70 10.716 2.015 8.964 1.00 0.00 O ATOM 1042 CB ASN A 70 9.376 3.069 11.603 1.00 0.00 C ATOM 1043 CG ASN A 70 10.110 1.819 12.056 1.00 0.00 C ATOM 1044 OD1 ASN A 70 9.764 0.700 11.678 1.00 0.00 O ATOM 1045 ND2 ASN A 70 11.113 1.989 12.894 1.00 0.00 N ATOM 0 H ASN A 70 8.775 5.315 10.976 1.00 0.00 H new ATOM 0 HA ASN A 70 11.194 3.872 10.723 1.00 0.00 H new ATOM 0 HB2 ASN A 70 9.241 3.739 12.452 1.00 0.00 H new ATOM 0 HB3 ASN A 70 8.381 2.798 11.249 1.00 0.00 H new ATOM 0 HD21 ASN A 70 11.625 1.181 13.247 1.00 0.00 H new ATOM 0 HD22 ASN A 70 11.377 2.929 13.190 1.00 0.00 H new ATOM 1052 N LYS A 71 9.122 3.438 8.288 1.00 0.00 N ATOM 1053 CA LYS A 71 8.953 2.895 6.952 1.00 0.00 C ATOM 1054 C LYS A 71 9.837 3.582 5.920 1.00 0.00 C ATOM 1055 O LYS A 71 10.042 3.054 4.829 1.00 0.00 O ATOM 1056 CB LYS A 71 7.498 3.004 6.517 1.00 0.00 C ATOM 1057 CG LYS A 71 6.402 2.603 7.515 1.00 0.00 C ATOM 1058 CD LYS A 71 6.333 1.097 7.760 1.00 0.00 C ATOM 1059 CE LYS A 71 5.768 0.305 6.566 1.00 0.00 C ATOM 1060 NZ LYS A 71 5.669 -1.132 6.912 1.00 0.00 N ATOM 0 H LYS A 71 8.471 4.196 8.493 1.00 0.00 H new ATOM 0 HA LYS A 71 9.255 1.849 7.003 1.00 0.00 H new ATOM 0 HB2 LYS A 71 7.317 4.038 6.223 1.00 0.00 H new ATOM 0 HB3 LYS A 71 7.373 2.392 5.624 1.00 0.00 H new ATOM 0 HG2 LYS A 71 6.579 3.111 8.463 1.00 0.00 H new ATOM 0 HG3 LYS A 71 5.437 2.949 7.144 1.00 0.00 H new ATOM 0 HD2 LYS A 71 7.333 0.728 7.990 1.00 0.00 H new ATOM 0 HD3 LYS A 71 5.714 0.908 8.637 1.00 0.00 H new ATOM 0 HE2 LYS A 71 4.785 0.691 6.296 1.00 0.00 H new ATOM 0 HE3 LYS A 71 6.412 0.434 5.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 5.287 -1.659 6.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 6.613 -1.498 7.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 5.037 -1.249 7.730 1.00 0.00 H new ATOM 1074 N ILE A 72 10.334 4.776 6.211 1.00 0.00 N ATOM 1075 CA ILE A 72 11.241 5.465 5.315 1.00 0.00 C ATOM 1076 C ILE A 72 12.625 4.851 5.529 1.00 0.00 C ATOM 1077 O ILE A 72 12.928 4.328 6.603 1.00 0.00 O ATOM 1078 CB ILE A 72 11.137 6.973 5.607 1.00 0.00 C ATOM 1079 CG1 ILE A 72 9.741 7.470 5.161 1.00 0.00 C ATOM 1080 CG2 ILE A 72 12.199 7.858 4.945 1.00 0.00 C ATOM 1081 CD1 ILE A 72 9.410 8.923 5.496 1.00 0.00 C ATOM 0 H ILE A 72 10.120 5.287 7.067 1.00 0.00 H new ATOM 0 HA ILE A 72 11.005 5.351 4.257 1.00 0.00 H new ATOM 0 HB ILE A 72 11.304 7.068 6.680 1.00 0.00 H new ATOM 0 HG12 ILE A 72 9.658 7.338 4.082 1.00 0.00 H new ATOM 0 HG13 ILE A 72 8.986 6.831 5.619 1.00 0.00 H new ATOM 0 HG21 ILE A 72 12.028 8.899 5.220 1.00 0.00 H new ATOM 0 HG22 ILE A 72 13.189 7.552 5.282 1.00 0.00 H new ATOM 0 HG23 ILE A 72 12.136 7.754 3.862 1.00 0.00 H new ATOM 0 HD11 ILE A 72 8.409 9.160 5.137 1.00 0.00 H new ATOM 0 HD12 ILE A 72 9.451 9.066 6.576 1.00 0.00 H new ATOM 0 HD13 ILE A 72 10.133 9.581 5.015 1.00 0.00 H new ATOM 1093 N ASN A 73 13.472 4.921 4.507 1.00 0.00 N ATOM 1094 CA ASN A 73 14.907 4.666 4.610 1.00 0.00 C ATOM 1095 C ASN A 73 15.612 5.897 5.226 1.00 0.00 C ATOM 1096 O ASN A 73 15.098 6.511 6.166 1.00 0.00 O ATOM 1097 CB ASN A 73 15.444 4.212 3.235 1.00 0.00 C ATOM 1098 CG ASN A 73 15.372 5.255 2.128 1.00 0.00 C ATOM 1099 OD1 ASN A 73 15.005 6.409 2.345 1.00 0.00 O ATOM 1100 ND2 ASN A 73 15.746 4.876 0.924 1.00 0.00 N ATOM 0 H ASN A 73 13.174 5.162 3.562 1.00 0.00 H new ATOM 0 HA ASN A 73 15.124 3.845 5.293 1.00 0.00 H new ATOM 0 HB2 ASN A 73 16.483 3.904 3.354 1.00 0.00 H new ATOM 0 HB3 ASN A 73 14.885 3.332 2.918 1.00 0.00 H new ATOM 0 HD21 ASN A 73 15.734 5.543 0.153 1.00 0.00 H new ATOM 0 HD22 ASN A 73 16.047 3.915 0.762 1.00 0.00 H new ATOM 1107 N LYS A 74 16.797 6.278 4.739 1.00 0.00 N ATOM 1108 CA LYS A 74 17.582 7.437 5.193 1.00 0.00 C ATOM 1109 C LYS A 74 17.694 8.496 4.081 1.00 0.00 C ATOM 1110 O LYS A 74 18.554 9.383 4.131 1.00 0.00 O ATOM 1111 CB LYS A 74 18.952 6.944 5.678 1.00 0.00 C ATOM 1112 CG LYS A 74 19.351 7.419 7.084 1.00 0.00 C ATOM 1113 CD LYS A 74 19.694 8.912 7.218 1.00 0.00 C ATOM 1114 CE LYS A 74 21.109 9.297 6.749 1.00 0.00 C ATOM 1115 NZ LYS A 74 21.222 9.501 5.289 1.00 0.00 N ATOM 0 H LYS A 74 17.258 5.767 3.986 1.00 0.00 H new ATOM 0 HA LYS A 74 17.078 7.928 6.026 1.00 0.00 H new ATOM 0 HB2 LYS A 74 18.955 5.854 5.664 1.00 0.00 H new ATOM 0 HB3 LYS A 74 19.712 7.274 4.970 1.00 0.00 H new ATOM 0 HG2 LYS A 74 18.534 7.191 7.769 1.00 0.00 H new ATOM 0 HG3 LYS A 74 20.213 6.838 7.412 1.00 0.00 H new ATOM 0 HD2 LYS A 74 18.968 9.489 6.646 1.00 0.00 H new ATOM 0 HD3 LYS A 74 19.581 9.203 8.262 1.00 0.00 H new ATOM 0 HE2 LYS A 74 21.414 10.211 7.258 1.00 0.00 H new ATOM 0 HE3 LYS A 74 21.806 8.516 7.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 21.823 8.757 4.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 20.276 9.458 4.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 21.646 10.432 5.100 1.00 0.00 H new ATOM 1129 N ALA A 75 16.858 8.384 3.051 1.00 0.00 N ATOM 1130 CA ALA A 75 16.766 9.262 1.900 1.00 0.00 C ATOM 1131 C ALA A 75 15.347 9.803 1.717 1.00 0.00 C ATOM 1132 O ALA A 75 15.055 10.367 0.661 1.00 0.00 O ATOM 1133 CB ALA A 75 17.225 8.491 0.661 1.00 0.00 C ATOM 0 H ALA A 75 16.182 7.622 3.001 1.00 0.00 H new ATOM 0 HA ALA A 75 17.411 10.126 2.056 1.00 0.00 H new ATOM 0 HB1 ALA A 75 17.162 9.138 -0.214 1.00 0.00 H new ATOM 0 HB2 ALA A 75 18.256 8.164 0.797 1.00 0.00 H new ATOM 0 HB3 ALA A 75 16.585 7.621 0.516 1.00 0.00 H new ATOM 1139 N GLY A 76 14.440 9.625 2.688 1.00 0.00 N ATOM 1140 CA GLY A 76 13.091 10.163 2.526 1.00 0.00 C ATOM 1141 C GLY A 76 12.292 9.367 1.494 1.00 0.00 C ATOM 1142 O GLY A 76 11.245 9.825 1.034 1.00 0.00 O ATOM 0 H GLY A 76 14.610 9.130 3.563 1.00 0.00 H new ATOM 0 HA2 GLY A 76 12.572 10.142 3.484 1.00 0.00 H new ATOM 0 HA3 GLY A 76 13.149 11.207 2.217 1.00 0.00 H new ATOM 1146 N GLU A 77 12.779 8.186 1.108 1.00 0.00 N ATOM 1147 CA GLU A 77 12.028 7.247 0.308 1.00 0.00 C ATOM 1148 C GLU A 77 11.258 6.359 1.271 1.00 0.00 C ATOM 1149 O GLU A 77 11.843 5.787 2.193 1.00 0.00 O ATOM 1150 CB GLU A 77 12.952 6.449 -0.610 1.00 0.00 C ATOM 1151 CG GLU A 77 13.713 7.326 -1.617 1.00 0.00 C ATOM 1152 CD GLU A 77 14.010 6.576 -2.915 1.00 0.00 C ATOM 1153 OE1 GLU A 77 13.063 6.207 -3.647 1.00 0.00 O ATOM 1154 OE2 GLU A 77 15.193 6.292 -3.195 1.00 0.00 O ATOM 0 H GLU A 77 13.715 7.862 1.350 1.00 0.00 H new ATOM 0 HA GLU A 77 11.331 7.762 -0.353 1.00 0.00 H new ATOM 0 HB2 GLU A 77 13.670 5.899 -0.002 1.00 0.00 H new ATOM 0 HB3 GLU A 77 12.363 5.710 -1.154 1.00 0.00 H new ATOM 0 HG2 GLU A 77 13.126 8.217 -1.839 1.00 0.00 H new ATOM 0 HG3 GLU A 77 14.648 7.663 -1.170 1.00 0.00 H new ATOM 1161 N LEU A 78 9.942 6.293 1.086 1.00 0.00 N ATOM 1162 CA LEU A 78 9.075 5.377 1.799 1.00 0.00 C ATOM 1163 C LEU A 78 9.290 4.026 1.156 1.00 0.00 C ATOM 1164 O LEU A 78 9.237 3.947 -0.072 1.00 0.00 O ATOM 1165 CB LEU A 78 7.603 5.804 1.646 1.00 0.00 C ATOM 1166 CG LEU A 78 6.681 5.065 2.633 1.00 0.00 C ATOM 1167 CD1 LEU A 78 6.927 5.594 4.044 1.00 0.00 C ATOM 1168 CD2 LEU A 78 5.197 5.283 2.319 1.00 0.00 C ATOM 0 H LEU A 78 9.446 6.888 0.423 1.00 0.00 H new ATOM 0 HA LEU A 78 9.300 5.361 2.865 1.00 0.00 H new ATOM 0 HB2 LEU A 78 7.519 6.879 1.807 1.00 0.00 H new ATOM 0 HB3 LEU A 78 7.273 5.608 0.626 1.00 0.00 H new ATOM 0 HG LEU A 78 6.910 4.003 2.547 1.00 0.00 H new ATOM 0 HD11 LEU A 78 6.276 5.073 4.746 1.00 0.00 H new ATOM 0 HD12 LEU A 78 7.968 5.424 4.320 1.00 0.00 H new ATOM 0 HD13 LEU A 78 6.713 6.662 4.074 1.00 0.00 H new ATOM 0 HD21 LEU A 78 4.588 4.741 3.043 1.00 0.00 H new ATOM 0 HD22 LEU A 78 4.966 6.347 2.374 1.00 0.00 H new ATOM 0 HD23 LEU A 78 4.980 4.916 1.316 1.00 0.00 H new ATOM 1180 N VAL A 79 9.513 2.987 1.949 1.00 0.00 N ATOM 1181 CA VAL A 79 9.586 1.620 1.468 1.00 0.00 C ATOM 1182 C VAL A 79 8.577 0.823 2.298 1.00 0.00 C ATOM 1183 O VAL A 79 8.305 1.150 3.460 1.00 0.00 O ATOM 1184 CB VAL A 79 11.053 1.116 1.514 1.00 0.00 C ATOM 1185 CG1 VAL A 79 11.207 -0.208 0.751 1.00 0.00 C ATOM 1186 CG2 VAL A 79 12.049 2.156 0.981 1.00 0.00 C ATOM 0 H VAL A 79 9.650 3.074 2.956 1.00 0.00 H new ATOM 0 HA VAL A 79 9.312 1.508 0.419 1.00 0.00 H new ATOM 0 HB VAL A 79 11.289 0.948 2.565 1.00 0.00 H new ATOM 0 HG11 VAL A 79 12.245 -0.538 0.800 1.00 0.00 H new ATOM 0 HG12 VAL A 79 10.565 -0.964 1.202 1.00 0.00 H new ATOM 0 HG13 VAL A 79 10.921 -0.063 -0.291 1.00 0.00 H new ATOM 0 HG21 VAL A 79 13.060 1.753 1.036 1.00 0.00 H new ATOM 0 HG22 VAL A 79 11.808 2.393 -0.055 1.00 0.00 H new ATOM 0 HG23 VAL A 79 11.987 3.062 1.584 1.00 0.00 H new ATOM 1196 N LEU A 80 7.915 -0.162 1.703 1.00 0.00 N ATOM 1197 CA LEU A 80 7.190 -1.194 2.416 1.00 0.00 C ATOM 1198 C LEU A 80 7.223 -2.467 1.590 1.00 0.00 C ATOM 1199 O LEU A 80 7.479 -2.412 0.383 1.00 0.00 O ATOM 1200 CB LEU A 80 5.777 -0.719 2.780 1.00 0.00 C ATOM 1201 CG LEU A 80 4.665 -0.637 1.722 1.00 0.00 C ATOM 1202 CD1 LEU A 80 3.478 0.141 2.307 1.00 0.00 C ATOM 1203 CD2 LEU A 80 5.080 0.134 0.483 1.00 0.00 C ATOM 0 H LEU A 80 7.869 -0.263 0.689 1.00 0.00 H new ATOM 0 HA LEU A 80 7.667 -1.413 3.371 1.00 0.00 H new ATOM 0 HB2 LEU A 80 5.415 -1.375 3.571 1.00 0.00 H new ATOM 0 HB3 LEU A 80 5.878 0.276 3.213 1.00 0.00 H new ATOM 0 HG LEU A 80 4.426 -1.665 1.452 1.00 0.00 H new ATOM 0 HD11 LEU A 80 2.683 0.205 1.564 1.00 0.00 H new ATOM 0 HD12 LEU A 80 3.106 -0.374 3.193 1.00 0.00 H new ATOM 0 HD13 LEU A 80 3.801 1.146 2.580 1.00 0.00 H new ATOM 0 HD21 LEU A 80 4.252 0.156 -0.226 1.00 0.00 H new ATOM 0 HD22 LEU A 80 5.347 1.153 0.761 1.00 0.00 H new ATOM 0 HD23 LEU A 80 5.939 -0.353 0.022 1.00 0.00 H new ATOM 1215 N THR A 81 6.951 -3.602 2.222 1.00 0.00 N ATOM 1216 CA THR A 81 6.820 -4.868 1.527 1.00 0.00 C ATOM 1217 C THR A 81 5.520 -5.511 2.015 1.00 0.00 C ATOM 1218 O THR A 81 5.054 -5.220 3.122 1.00 0.00 O ATOM 1219 CB THR A 81 8.111 -5.716 1.631 1.00 0.00 C ATOM 1220 OG1 THR A 81 8.258 -6.381 2.861 1.00 0.00 O ATOM 1221 CG2 THR A 81 9.399 -4.913 1.473 1.00 0.00 C ATOM 0 H THR A 81 6.816 -3.666 3.231 1.00 0.00 H new ATOM 0 HA THR A 81 6.727 -4.750 0.447 1.00 0.00 H new ATOM 0 HB THR A 81 7.977 -6.418 0.808 1.00 0.00 H new ATOM 0 HG1 THR A 81 8.018 -7.325 2.753 1.00 0.00 H new ATOM 0 HG21 THR A 81 10.257 -5.580 1.559 1.00 0.00 H new ATOM 0 HG22 THR A 81 9.410 -4.432 0.495 1.00 0.00 H new ATOM 0 HG23 THR A 81 9.452 -4.153 2.252 1.00 0.00 H new ATOM 1229 N SER A 82 4.857 -6.257 1.139 1.00 0.00 N ATOM 1230 CA SER A 82 3.568 -6.857 1.391 1.00 0.00 C ATOM 1231 C SER A 82 3.563 -8.221 0.706 1.00 0.00 C ATOM 1232 O SER A 82 3.631 -8.280 -0.523 1.00 0.00 O ATOM 1233 CB SER A 82 2.483 -5.867 0.939 1.00 0.00 C ATOM 1234 OG SER A 82 2.526 -5.576 -0.450 1.00 0.00 O ATOM 0 H SER A 82 5.219 -6.463 0.208 1.00 0.00 H new ATOM 0 HA SER A 82 3.358 -7.048 2.443 1.00 0.00 H new ATOM 0 HB2 SER A 82 1.503 -6.276 1.186 1.00 0.00 H new ATOM 0 HB3 SER A 82 2.592 -4.939 1.500 1.00 0.00 H new ATOM 0 HG SER A 82 1.927 -6.185 -0.931 1.00 0.00 H new ATOM 1240 N GLU A 83 3.546 -9.317 1.458 1.00 0.00 N ATOM 1241 CA GLU A 83 3.550 -10.664 0.898 1.00 0.00 C ATOM 1242 C GLU A 83 2.547 -11.486 1.684 1.00 0.00 C ATOM 1243 O GLU A 83 2.459 -11.358 2.907 1.00 0.00 O ATOM 1244 CB GLU A 83 4.933 -11.346 0.933 1.00 0.00 C ATOM 1245 CG GLU A 83 6.143 -10.418 0.934 1.00 0.00 C ATOM 1246 CD GLU A 83 6.364 -9.683 2.267 1.00 0.00 C ATOM 1247 OE1 GLU A 83 5.942 -10.191 3.328 1.00 0.00 O ATOM 1248 OE2 GLU A 83 7.007 -8.607 2.288 1.00 0.00 O ATOM 0 H GLU A 83 3.529 -9.296 2.478 1.00 0.00 H new ATOM 0 HA GLU A 83 3.285 -10.595 -0.157 1.00 0.00 H new ATOM 0 HB2 GLU A 83 4.983 -11.974 1.822 1.00 0.00 H new ATOM 0 HB3 GLU A 83 5.010 -12.008 0.071 1.00 0.00 H new ATOM 0 HG2 GLU A 83 7.035 -10.999 0.699 1.00 0.00 H new ATOM 0 HG3 GLU A 83 6.024 -9.681 0.140 1.00 0.00 H new ATOM 1255 N SER A 84 1.783 -12.316 0.986 1.00 0.00 N ATOM 1256 CA SER A 84 0.777 -13.152 1.611 1.00 0.00 C ATOM 1257 C SER A 84 0.513 -14.424 0.800 1.00 0.00 C ATOM 1258 O SER A 84 -0.033 -15.388 1.348 1.00 0.00 O ATOM 1259 CB SER A 84 -0.490 -12.295 1.766 1.00 0.00 C ATOM 1260 OG SER A 84 -1.414 -12.900 2.643 1.00 0.00 O ATOM 0 H SER A 84 1.846 -12.426 -0.026 1.00 0.00 H new ATOM 0 HA SER A 84 1.120 -13.496 2.587 1.00 0.00 H new ATOM 0 HB2 SER A 84 -0.220 -11.308 2.143 1.00 0.00 H new ATOM 0 HB3 SER A 84 -0.954 -12.148 0.791 1.00 0.00 H new ATOM 0 HG SER A 84 -2.209 -12.332 2.723 1.00 0.00 H new ATOM 1266 N SER A 85 0.859 -14.461 -0.491 1.00 0.00 N ATOM 1267 CA SER A 85 0.418 -15.529 -1.386 1.00 0.00 C ATOM 1268 C SER A 85 1.611 -16.031 -2.206 1.00 0.00 C ATOM 1269 O SER A 85 2.635 -16.404 -1.635 1.00 0.00 O ATOM 1270 CB SER A 85 -0.811 -15.034 -2.173 1.00 0.00 C ATOM 1271 OG SER A 85 -2.017 -15.466 -1.571 1.00 0.00 O ATOM 0 H SER A 85 1.447 -13.758 -0.939 1.00 0.00 H new ATOM 0 HA SER A 85 0.072 -16.416 -0.855 1.00 0.00 H new ATOM 0 HB2 SER A 85 -0.798 -13.945 -2.225 1.00 0.00 H new ATOM 0 HB3 SER A 85 -0.762 -15.402 -3.198 1.00 0.00 H new ATOM 0 HG SER A 85 -2.640 -15.766 -2.265 1.00 0.00 H new ATOM 1277 N ARG A 86 1.487 -16.118 -3.533 1.00 0.00 N ATOM 1278 CA ARG A 86 2.599 -16.361 -4.447 1.00 0.00 C ATOM 1279 C ARG A 86 2.419 -15.623 -5.777 1.00 0.00 C ATOM 1280 O ARG A 86 3.163 -15.864 -6.723 1.00 0.00 O ATOM 1281 CB ARG A 86 2.821 -17.870 -4.637 1.00 0.00 C ATOM 1282 CG ARG A 86 1.799 -18.623 -5.504 1.00 0.00 C ATOM 1283 CD ARG A 86 0.489 -19.021 -4.817 1.00 0.00 C ATOM 1284 NE ARG A 86 -0.325 -19.808 -5.753 1.00 0.00 N ATOM 1285 CZ ARG A 86 -1.545 -20.312 -5.562 1.00 0.00 C ATOM 1286 NH1 ARG A 86 -2.143 -20.289 -4.376 1.00 0.00 N ATOM 1287 NH2 ARG A 86 -2.154 -20.852 -6.602 1.00 0.00 N ATOM 0 H ARG A 86 0.590 -16.019 -4.009 1.00 0.00 H new ATOM 0 HA ARG A 86 3.503 -15.951 -3.997 1.00 0.00 H new ATOM 0 HB2 ARG A 86 3.808 -18.014 -5.075 1.00 0.00 H new ATOM 0 HB3 ARG A 86 2.838 -18.336 -3.652 1.00 0.00 H new ATOM 0 HG2 ARG A 86 1.558 -18.001 -6.366 1.00 0.00 H new ATOM 0 HG3 ARG A 86 2.274 -19.527 -5.885 1.00 0.00 H new ATOM 0 HD2 ARG A 86 0.697 -19.603 -3.919 1.00 0.00 H new ATOM 0 HD3 ARG A 86 -0.056 -18.131 -4.502 1.00 0.00 H new ATOM 0 HE ARG A 86 0.096 -19.992 -6.664 1.00 0.00 H new ATOM 0 HH11 ARG A 86 -1.668 -19.876 -3.573 1.00 0.00 H new ATOM 0 HH12 ARG A 86 -3.077 -20.684 -4.268 1.00 0.00 H new ATOM 0 HH21 ARG A 86 -1.690 -20.873 -7.510 1.00 0.00 H new ATOM 0 HH22 ARG A 86 -3.088 -21.248 -6.497 1.00 0.00 H new ATOM 1301 N TYR A 87 1.375 -14.801 -5.888 1.00 0.00 N ATOM 1302 CA TYR A 87 1.055 -14.024 -7.079 1.00 0.00 C ATOM 1303 C TYR A 87 2.047 -12.863 -7.203 1.00 0.00 C ATOM 1304 O TYR A 87 3.053 -12.844 -6.493 1.00 0.00 O ATOM 1305 CB TYR A 87 -0.400 -13.557 -6.964 1.00 0.00 C ATOM 1306 CG TYR A 87 -1.350 -14.640 -6.480 1.00 0.00 C ATOM 1307 CD1 TYR A 87 -1.455 -15.867 -7.168 1.00 0.00 C ATOM 1308 CD2 TYR A 87 -2.079 -14.447 -5.294 1.00 0.00 C ATOM 1309 CE1 TYR A 87 -2.292 -16.885 -6.678 1.00 0.00 C ATOM 1310 CE2 TYR A 87 -2.918 -15.456 -4.805 1.00 0.00 C ATOM 1311 CZ TYR A 87 -3.034 -16.682 -5.493 1.00 0.00 C ATOM 1312 OH TYR A 87 -3.846 -17.662 -5.010 1.00 0.00 O ATOM 0 H TYR A 87 0.711 -14.655 -5.128 1.00 0.00 H new ATOM 0 HA TYR A 87 1.147 -14.618 -7.988 1.00 0.00 H new ATOM 0 HB2 TYR A 87 -0.448 -12.711 -6.279 1.00 0.00 H new ATOM 0 HB3 TYR A 87 -0.736 -13.199 -7.937 1.00 0.00 H new ATOM 0 HD1 TYR A 87 -0.890 -16.025 -8.075 1.00 0.00 H new ATOM 0 HD2 TYR A 87 -1.992 -13.514 -4.756 1.00 0.00 H new ATOM 0 HE1 TYR A 87 -2.368 -17.823 -7.208 1.00 0.00 H new ATOM 0 HE2 TYR A 87 -3.479 -15.295 -3.896 1.00 0.00 H new ATOM 0 HH TYR A 87 -4.279 -17.352 -4.187 1.00 0.00 H new ATOM 1322 N GLN A 88 1.823 -11.923 -8.122 1.00 0.00 N ATOM 1323 CA GLN A 88 2.680 -10.753 -8.277 1.00 0.00 C ATOM 1324 C GLN A 88 1.832 -9.516 -7.988 1.00 0.00 C ATOM 1325 O GLN A 88 1.811 -9.097 -6.830 1.00 0.00 O ATOM 1326 CB GLN A 88 3.418 -10.781 -9.626 1.00 0.00 C ATOM 1327 CG GLN A 88 4.552 -11.828 -9.661 1.00 0.00 C ATOM 1328 CD GLN A 88 4.118 -13.246 -10.035 1.00 0.00 C ATOM 1329 OE1 GLN A 88 3.944 -14.141 -9.077 1.00 0.00 O flip ATOM 1330 NE2 GLN A 88 4.016 -13.590 -11.211 1.00 0.00 N flip ATOM 0 H GLN A 88 1.043 -11.954 -8.778 1.00 0.00 H new ATOM 0 HA GLN A 88 3.499 -10.740 -7.558 1.00 0.00 H new ATOM 0 HB2 GLN A 88 2.705 -10.997 -10.422 1.00 0.00 H new ATOM 0 HB3 GLN A 88 3.833 -9.794 -9.829 1.00 0.00 H new ATOM 0 HG2 GLN A 88 5.308 -11.497 -10.373 1.00 0.00 H new ATOM 0 HG3 GLN A 88 5.028 -11.858 -8.681 1.00 0.00 H new ATOM 0 HE21 GLN A 88 4.149 -12.906 -11.956 1.00 0.00 H new ATOM 0 HE22 GLN A 88 3.799 -14.559 -11.442 1.00 0.00 H new ATOM 1339 N PHE A 89 1.065 -8.992 -8.956 1.00 0.00 N ATOM 1340 CA PHE A 89 0.182 -7.842 -8.732 1.00 0.00 C ATOM 1341 C PHE A 89 -0.718 -8.040 -7.505 1.00 0.00 C ATOM 1342 O PHE A 89 -0.933 -7.066 -6.810 1.00 0.00 O ATOM 1343 CB PHE A 89 -0.632 -7.458 -9.976 1.00 0.00 C ATOM 1344 CG PHE A 89 -1.737 -6.454 -9.690 1.00 0.00 C ATOM 1345 CD1 PHE A 89 -1.419 -5.095 -9.496 1.00 0.00 C ATOM 1346 CD2 PHE A 89 -3.069 -6.885 -9.540 1.00 0.00 C ATOM 1347 CE1 PHE A 89 -2.425 -4.172 -9.158 1.00 0.00 C ATOM 1348 CE2 PHE A 89 -4.070 -5.964 -9.185 1.00 0.00 C ATOM 1349 CZ PHE A 89 -3.752 -4.607 -8.997 1.00 0.00 C ATOM 0 H PHE A 89 1.041 -9.352 -9.910 1.00 0.00 H new ATOM 0 HA PHE A 89 0.838 -6.997 -8.524 1.00 0.00 H new ATOM 0 HB2 PHE A 89 0.040 -7.043 -10.727 1.00 0.00 H new ATOM 0 HB3 PHE A 89 -1.072 -8.358 -10.405 1.00 0.00 H new ATOM 0 HD1 PHE A 89 -0.398 -4.761 -9.607 1.00 0.00 H new ATOM 0 HD2 PHE A 89 -3.322 -7.923 -9.698 1.00 0.00 H new ATOM 0 HE1 PHE A 89 -2.178 -3.129 -9.022 1.00 0.00 H new ATOM 0 HE2 PHE A 89 -5.088 -6.300 -9.056 1.00 0.00 H new ATOM 0 HZ PHE A 89 -4.525 -3.901 -8.730 1.00 0.00 H new ATOM 1359 N ARG A 90 -1.201 -9.242 -7.150 1.00 0.00 N ATOM 1360 CA ARG A 90 -2.010 -9.396 -5.924 1.00 0.00 C ATOM 1361 C ARG A 90 -1.248 -8.954 -4.673 1.00 0.00 C ATOM 1362 O ARG A 90 -1.762 -8.169 -3.883 1.00 0.00 O ATOM 1363 CB ARG A 90 -2.515 -10.840 -5.742 1.00 0.00 C ATOM 1364 CG ARG A 90 -3.925 -10.906 -5.128 1.00 0.00 C ATOM 1365 CD ARG A 90 -4.017 -10.657 -3.614 1.00 0.00 C ATOM 1366 NE ARG A 90 -5.262 -9.958 -3.246 1.00 0.00 N ATOM 1367 CZ ARG A 90 -6.485 -10.497 -3.100 1.00 0.00 C ATOM 1368 NH1 ARG A 90 -6.712 -11.779 -3.377 1.00 0.00 N ATOM 1369 NH2 ARG A 90 -7.485 -9.736 -2.675 1.00 0.00 N ATOM 0 H ARG A 90 -1.052 -10.102 -7.677 1.00 0.00 H new ATOM 0 HA ARG A 90 -2.873 -8.742 -6.051 1.00 0.00 H new ATOM 0 HB2 ARG A 90 -2.521 -11.343 -6.709 1.00 0.00 H new ATOM 0 HB3 ARG A 90 -1.820 -11.385 -5.104 1.00 0.00 H new ATOM 0 HG2 ARG A 90 -4.554 -10.174 -5.635 1.00 0.00 H new ATOM 0 HG3 ARG A 90 -4.346 -11.889 -5.340 1.00 0.00 H new ATOM 0 HD2 ARG A 90 -3.966 -11.609 -3.086 1.00 0.00 H new ATOM 0 HD3 ARG A 90 -3.160 -10.066 -3.291 1.00 0.00 H new ATOM 0 HE ARG A 90 -5.187 -8.954 -3.084 1.00 0.00 H new ATOM 0 HH11 ARG A 90 -5.951 -12.372 -3.707 1.00 0.00 H new ATOM 0 HH12 ARG A 90 -7.647 -12.168 -3.259 1.00 0.00 H new ATOM 0 HH21 ARG A 90 -7.322 -8.752 -2.462 1.00 0.00 H new ATOM 0 HH22 ARG A 90 -8.417 -10.135 -2.561 1.00 0.00 H new ATOM 1383 N ASN A 91 -0.046 -9.496 -4.467 1.00 0.00 N ATOM 1384 CA ASN A 91 0.767 -9.203 -3.285 1.00 0.00 C ATOM 1385 C ASN A 91 1.115 -7.718 -3.282 1.00 0.00 C ATOM 1386 O ASN A 91 0.991 -7.027 -2.273 1.00 0.00 O ATOM 1387 CB ASN A 91 2.063 -10.026 -3.325 1.00 0.00 C ATOM 1388 CG ASN A 91 1.893 -11.480 -2.911 1.00 0.00 C ATOM 1389 OD1 ASN A 91 1.322 -11.795 -1.870 1.00 0.00 O ATOM 1390 ND2 ASN A 91 2.399 -12.414 -3.695 1.00 0.00 N ATOM 0 H ASN A 91 0.391 -10.151 -5.115 1.00 0.00 H new ATOM 0 HA ASN A 91 0.208 -9.460 -2.385 1.00 0.00 H new ATOM 0 HB2 ASN A 91 2.470 -9.993 -4.336 1.00 0.00 H new ATOM 0 HB3 ASN A 91 2.798 -9.557 -2.670 1.00 0.00 H new ATOM 0 HD21 ASN A 91 2.316 -13.397 -3.436 1.00 0.00 H new ATOM 0 HD22 ASN A 91 2.873 -12.152 -4.559 1.00 0.00 H new ATOM 1397 N LEU A 92 1.530 -7.229 -4.448 1.00 0.00 N ATOM 1398 CA LEU A 92 1.872 -5.846 -4.735 1.00 0.00 C ATOM 1399 C LEU A 92 0.648 -4.927 -4.558 1.00 0.00 C ATOM 1400 O LEU A 92 0.801 -3.777 -4.170 1.00 0.00 O ATOM 1401 CB LEU A 92 2.427 -5.872 -6.167 1.00 0.00 C ATOM 1402 CG LEU A 92 3.113 -4.626 -6.742 1.00 0.00 C ATOM 1403 CD1 LEU A 92 2.116 -3.676 -7.399 1.00 0.00 C ATOM 1404 CD2 LEU A 92 4.022 -3.917 -5.737 1.00 0.00 C ATOM 0 H LEU A 92 1.642 -7.828 -5.266 1.00 0.00 H new ATOM 0 HA LEU A 92 2.612 -5.434 -4.049 1.00 0.00 H new ATOM 0 HB2 LEU A 92 3.143 -6.692 -6.223 1.00 0.00 H new ATOM 0 HB3 LEU A 92 1.600 -6.124 -6.831 1.00 0.00 H new ATOM 0 HG LEU A 92 3.776 -4.985 -7.529 1.00 0.00 H new ATOM 0 HD11 LEU A 92 2.645 -2.808 -7.792 1.00 0.00 H new ATOM 0 HD12 LEU A 92 1.606 -4.190 -8.214 1.00 0.00 H new ATOM 0 HD13 LEU A 92 1.383 -3.350 -6.661 1.00 0.00 H new ATOM 0 HD21 LEU A 92 4.475 -3.045 -6.208 1.00 0.00 H new ATOM 0 HD22 LEU A 92 3.434 -3.599 -4.876 1.00 0.00 H new ATOM 0 HD23 LEU A 92 4.805 -4.601 -5.410 1.00 0.00 H new ATOM 1416 N ALA A 93 -0.580 -5.412 -4.764 1.00 0.00 N ATOM 1417 CA ALA A 93 -1.808 -4.650 -4.584 1.00 0.00 C ATOM 1418 C ALA A 93 -2.031 -4.345 -3.113 1.00 0.00 C ATOM 1419 O ALA A 93 -2.600 -3.305 -2.808 1.00 0.00 O ATOM 1420 CB ALA A 93 -3.043 -5.377 -5.142 1.00 0.00 C ATOM 0 H ALA A 93 -0.746 -6.371 -5.068 1.00 0.00 H new ATOM 0 HA ALA A 93 -1.684 -3.724 -5.145 1.00 0.00 H new ATOM 0 HB1 ALA A 93 -3.930 -4.764 -4.981 1.00 0.00 H new ATOM 0 HB2 ALA A 93 -2.911 -5.551 -6.210 1.00 0.00 H new ATOM 0 HB3 ALA A 93 -3.165 -6.332 -4.631 1.00 0.00 H new ATOM 1426 N GLU A 94 -1.591 -5.207 -2.190 1.00 0.00 N ATOM 1427 CA GLU A 94 -1.591 -4.868 -0.784 1.00 0.00 C ATOM 1428 C GLU A 94 -0.670 -3.672 -0.519 1.00 0.00 C ATOM 1429 O GLU A 94 -1.019 -2.839 0.310 1.00 0.00 O ATOM 1430 CB GLU A 94 -1.232 -6.102 0.052 1.00 0.00 C ATOM 1431 CG GLU A 94 -1.556 -5.797 1.513 1.00 0.00 C ATOM 1432 CD GLU A 94 -1.409 -6.983 2.463 1.00 0.00 C ATOM 1433 OE1 GLU A 94 -1.970 -8.070 2.202 1.00 0.00 O ATOM 1434 OE2 GLU A 94 -0.820 -6.780 3.555 1.00 0.00 O ATOM 0 H GLU A 94 -1.234 -6.139 -2.402 1.00 0.00 H new ATOM 0 HA GLU A 94 -2.591 -4.558 -0.480 1.00 0.00 H new ATOM 0 HB2 GLU A 94 -1.796 -6.970 -0.290 1.00 0.00 H new ATOM 0 HB3 GLU A 94 -0.175 -6.344 -0.061 1.00 0.00 H new ATOM 0 HG2 GLU A 94 -0.904 -4.993 1.855 1.00 0.00 H new ATOM 0 HG3 GLU A 94 -2.579 -5.426 1.574 1.00 0.00 H new ATOM 1441 N CYS A 95 0.444 -3.523 -1.251 1.00 0.00 N ATOM 1442 CA CYS A 95 1.300 -2.342 -1.157 1.00 0.00 C ATOM 1443 C CYS A 95 0.431 -1.106 -1.398 1.00 0.00 C ATOM 1444 O CYS A 95 0.393 -0.202 -0.563 1.00 0.00 O ATOM 1445 CB CYS A 95 2.540 -2.462 -2.082 1.00 0.00 C ATOM 1446 SG CYS A 95 2.624 -1.288 -3.462 1.00 0.00 S ATOM 0 H CYS A 95 0.772 -4.218 -1.921 1.00 0.00 H new ATOM 0 HA CYS A 95 1.732 -2.248 -0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 95 3.435 -2.340 -1.473 1.00 0.00 H new ATOM 0 HB3 CYS A 95 2.567 -3.473 -2.489 1.00 0.00 H new ATOM 0 HG CYS A 95 1.893 -1.722 -4.446 1.00 0.00 H new ATOM 1452 N LEU A 96 -0.322 -1.123 -2.504 1.00 0.00 N ATOM 1453 CA LEU A 96 -1.205 -0.044 -2.925 1.00 0.00 C ATOM 1454 C LEU A 96 -2.319 0.154 -1.914 1.00 0.00 C ATOM 1455 O LEU A 96 -2.685 1.291 -1.636 1.00 0.00 O ATOM 1456 CB LEU A 96 -1.799 -0.301 -4.324 1.00 0.00 C ATOM 1457 CG LEU A 96 -0.769 -0.747 -5.376 1.00 0.00 C ATOM 1458 CD1 LEU A 96 -1.476 -1.052 -6.701 1.00 0.00 C ATOM 1459 CD2 LEU A 96 0.355 0.276 -5.588 1.00 0.00 C ATOM 0 H LEU A 96 -0.329 -1.915 -3.146 1.00 0.00 H new ATOM 0 HA LEU A 96 -0.605 0.864 -2.981 1.00 0.00 H new ATOM 0 HB2 LEU A 96 -2.572 -1.065 -4.243 1.00 0.00 H new ATOM 0 HB3 LEU A 96 -2.286 0.610 -4.672 1.00 0.00 H new ATOM 0 HG LEU A 96 -0.294 -1.651 -4.995 1.00 0.00 H new ATOM 0 HD11 LEU A 96 -0.741 -1.367 -7.442 1.00 0.00 H new ATOM 0 HD12 LEU A 96 -2.204 -1.849 -6.550 1.00 0.00 H new ATOM 0 HD13 LEU A 96 -1.987 -0.157 -7.055 1.00 0.00 H new ATOM 0 HD21 LEU A 96 1.049 -0.097 -6.341 1.00 0.00 H new ATOM 0 HD22 LEU A 96 -0.072 1.221 -5.924 1.00 0.00 H new ATOM 0 HD23 LEU A 96 0.887 0.431 -4.650 1.00 0.00 H new ATOM 1471 N GLN A 97 -2.856 -0.932 -1.358 1.00 0.00 N ATOM 1472 CA GLN A 97 -3.867 -0.863 -0.328 1.00 0.00 C ATOM 1473 C GLN A 97 -3.335 -0.065 0.850 1.00 0.00 C ATOM 1474 O GLN A 97 -4.017 0.874 1.258 1.00 0.00 O ATOM 1475 CB GLN A 97 -4.338 -2.261 0.103 1.00 0.00 C ATOM 1476 CG GLN A 97 -5.647 -2.178 0.899 1.00 0.00 C ATOM 1477 CD GLN A 97 -6.803 -1.667 0.045 1.00 0.00 C ATOM 1478 OE1 GLN A 97 -7.178 -2.301 -0.944 1.00 0.00 O ATOM 1479 NE2 GLN A 97 -7.337 -0.494 0.324 1.00 0.00 N ATOM 0 H GLN A 97 -2.594 -1.883 -1.617 1.00 0.00 H new ATOM 0 HA GLN A 97 -4.742 -0.354 -0.732 1.00 0.00 H new ATOM 0 HB2 GLN A 97 -4.482 -2.888 -0.777 1.00 0.00 H new ATOM 0 HB3 GLN A 97 -3.568 -2.737 0.710 1.00 0.00 H new ATOM 0 HG2 GLN A 97 -5.895 -3.164 1.293 1.00 0.00 H new ATOM 0 HG3 GLN A 97 -5.509 -1.518 1.755 1.00 0.00 H new ATOM 0 HE21 GLN A 97 -7.024 0.027 1.143 1.00 0.00 H new ATOM 0 HE22 GLN A 97 -8.063 -0.108 -0.279 1.00 0.00 H new ATOM 1488 N LYS A 98 -2.134 -0.388 1.361 1.00 0.00 N ATOM 1489 CA LYS A 98 -1.636 0.354 2.512 1.00 0.00 C ATOM 1490 C LYS A 98 -1.395 1.761 2.045 1.00 0.00 C ATOM 1491 O LYS A 98 -1.918 2.640 2.681 1.00 0.00 O ATOM 1492 CB LYS A 98 -0.432 -0.213 3.288 1.00 0.00 C ATOM 1493 CG LYS A 98 -0.399 -1.755 3.357 1.00 0.00 C ATOM 1494 CD LYS A 98 0.865 -2.402 2.758 1.00 0.00 C ATOM 1495 CE LYS A 98 1.880 -2.959 3.765 1.00 0.00 C ATOM 1496 NZ LYS A 98 2.002 -2.141 4.988 1.00 0.00 N ATOM 0 H LYS A 98 -1.521 -1.124 1.010 1.00 0.00 H new ATOM 0 HA LYS A 98 -2.407 0.278 3.279 1.00 0.00 H new ATOM 0 HB2 LYS A 98 0.487 0.139 2.820 1.00 0.00 H new ATOM 0 HB3 LYS A 98 -0.446 0.186 4.302 1.00 0.00 H new ATOM 0 HG2 LYS A 98 -0.487 -2.060 4.400 1.00 0.00 H new ATOM 0 HG3 LYS A 98 -1.272 -2.147 2.836 1.00 0.00 H new ATOM 0 HD2 LYS A 98 0.556 -3.213 2.098 1.00 0.00 H new ATOM 0 HD3 LYS A 98 1.369 -1.661 2.137 1.00 0.00 H new ATOM 0 HE2 LYS A 98 1.588 -3.972 4.042 1.00 0.00 H new ATOM 0 HE3 LYS A 98 2.856 -3.029 3.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 98 2.962 -2.238 5.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 98 1.820 -1.143 4.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 98 1.310 -2.465 5.693 1.00 0.00 H new ATOM 1510 N ILE A 99 -0.709 2.010 0.930 1.00 0.00 N ATOM 1511 CA ILE A 99 -0.470 3.359 0.436 1.00 0.00 C ATOM 1512 C ILE A 99 -1.728 4.233 0.488 1.00 0.00 C ATOM 1513 O ILE A 99 -1.633 5.356 0.984 1.00 0.00 O ATOM 1514 CB ILE A 99 0.178 3.259 -0.953 1.00 0.00 C ATOM 1515 CG1 ILE A 99 1.634 2.795 -0.757 1.00 0.00 C ATOM 1516 CG2 ILE A 99 0.120 4.574 -1.738 1.00 0.00 C ATOM 1517 CD1 ILE A 99 2.196 2.140 -2.017 1.00 0.00 C ATOM 0 H ILE A 99 -0.304 1.279 0.345 1.00 0.00 H new ATOM 0 HA ILE A 99 0.226 3.880 1.093 1.00 0.00 H new ATOM 0 HB ILE A 99 -0.382 2.541 -1.552 1.00 0.00 H new ATOM 0 HG12 ILE A 99 2.254 3.649 -0.484 1.00 0.00 H new ATOM 0 HG13 ILE A 99 1.682 2.089 0.072 1.00 0.00 H new ATOM 0 HG21 ILE A 99 0.594 4.439 -2.710 1.00 0.00 H new ATOM 0 HG22 ILE A 99 -0.920 4.868 -1.879 1.00 0.00 H new ATOM 0 HG23 ILE A 99 0.645 5.352 -1.184 1.00 0.00 H new ATOM 0 HD11 ILE A 99 3.224 1.827 -1.837 1.00 0.00 H new ATOM 0 HD12 ILE A 99 1.592 1.270 -2.275 1.00 0.00 H new ATOM 0 HD13 ILE A 99 2.173 2.855 -2.840 1.00 0.00 H new ATOM 1529 N ARG A 100 -2.884 3.750 0.014 1.00 0.00 N ATOM 1530 CA ARG A 100 -4.141 4.488 0.076 1.00 0.00 C ATOM 1531 C ARG A 100 -4.551 4.699 1.524 1.00 0.00 C ATOM 1532 O ARG A 100 -4.916 5.812 1.885 1.00 0.00 O ATOM 1533 CB ARG A 100 -5.249 3.739 -0.679 1.00 0.00 C ATOM 1534 CG ARG A 100 -4.937 3.626 -2.175 1.00 0.00 C ATOM 1535 CD ARG A 100 -6.020 2.903 -2.978 1.00 0.00 C ATOM 1536 NE ARG A 100 -6.117 1.458 -2.697 1.00 0.00 N ATOM 1537 CZ ARG A 100 -6.489 0.534 -3.598 1.00 0.00 C ATOM 1538 NH1 ARG A 100 -6.981 0.888 -4.782 1.00 0.00 N ATOM 1539 NH2 ARG A 100 -6.413 -0.764 -3.326 1.00 0.00 N ATOM 0 H ARG A 100 -2.968 2.833 -0.424 1.00 0.00 H new ATOM 0 HA ARG A 100 -3.994 5.458 -0.399 1.00 0.00 H new ATOM 0 HB2 ARG A 100 -5.368 2.742 -0.256 1.00 0.00 H new ATOM 0 HB3 ARG A 100 -6.198 4.258 -0.543 1.00 0.00 H new ATOM 0 HG2 ARG A 100 -4.801 4.627 -2.585 1.00 0.00 H new ATOM 0 HG3 ARG A 100 -3.991 3.099 -2.301 1.00 0.00 H new ATOM 0 HD2 ARG A 100 -6.983 3.368 -2.769 1.00 0.00 H new ATOM 0 HD3 ARG A 100 -5.823 3.043 -4.041 1.00 0.00 H new ATOM 0 HE ARG A 100 -5.886 1.139 -1.756 1.00 0.00 H new ATOM 0 HH11 ARG A 100 -7.081 1.875 -5.018 1.00 0.00 H new ATOM 0 HH12 ARG A 100 -7.258 0.172 -5.454 1.00 0.00 H new ATOM 0 HH21 ARG A 100 -6.067 -1.075 -2.418 1.00 0.00 H new ATOM 0 HH22 ARG A 100 -6.701 -1.449 -4.025 1.00 0.00 H new ATOM 1553 N ASP A 101 -4.496 3.655 2.344 1.00 0.00 N ATOM 1554 CA ASP A 101 -4.872 3.722 3.746 1.00 0.00 C ATOM 1555 C ASP A 101 -3.985 4.689 4.525 1.00 0.00 C ATOM 1556 O ASP A 101 -4.485 5.517 5.265 1.00 0.00 O ATOM 1557 CB ASP A 101 -4.790 2.352 4.414 1.00 0.00 C ATOM 1558 CG ASP A 101 -5.840 2.268 5.504 1.00 0.00 C ATOM 1559 OD1 ASP A 101 -7.011 1.996 5.131 1.00 0.00 O ATOM 1560 OD2 ASP A 101 -5.506 2.502 6.684 1.00 0.00 O ATOM 0 H ASP A 101 -4.185 2.730 2.048 1.00 0.00 H new ATOM 0 HA ASP A 101 -5.902 4.079 3.765 1.00 0.00 H new ATOM 0 HB2 ASP A 101 -4.949 1.564 3.677 1.00 0.00 H new ATOM 0 HB3 ASP A 101 -3.797 2.198 4.836 1.00 0.00 H new ATOM 1565 N MET A 102 -2.672 4.619 4.319 1.00 0.00 N ATOM 1566 CA MET A 102 -1.618 5.445 4.873 1.00 0.00 C ATOM 1567 C MET A 102 -1.820 6.907 4.477 1.00 0.00 C ATOM 1568 O MET A 102 -1.358 7.797 5.183 1.00 0.00 O ATOM 1569 CB MET A 102 -0.271 4.958 4.316 1.00 0.00 C ATOM 1570 CG MET A 102 0.113 3.508 4.677 1.00 0.00 C ATOM 1571 SD MET A 102 1.326 2.808 3.541 1.00 0.00 S ATOM 1572 CE MET A 102 2.832 3.280 4.365 1.00 0.00 C ATOM 0 H MET A 102 -2.288 3.908 3.696 1.00 0.00 H new ATOM 0 HA MET A 102 -1.636 5.369 5.960 1.00 0.00 H new ATOM 0 HB2 MET A 102 -0.292 5.050 3.230 1.00 0.00 H new ATOM 0 HB3 MET A 102 0.513 5.623 4.677 1.00 0.00 H new ATOM 0 HG2 MET A 102 0.514 3.484 5.690 1.00 0.00 H new ATOM 0 HG3 MET A 102 -0.783 2.887 4.674 1.00 0.00 H new ATOM 0 HE1 MET A 102 3.687 3.002 3.748 1.00 0.00 H new ATOM 0 HE2 MET A 102 2.836 4.358 4.526 1.00 0.00 H new ATOM 0 HE3 MET A 102 2.896 2.770 5.326 1.00 0.00 H new ATOM 1582 N ILE A 103 -2.459 7.169 3.333 1.00 0.00 N ATOM 1583 CA ILE A 103 -2.786 8.501 2.844 1.00 0.00 C ATOM 1584 C ILE A 103 -4.078 8.965 3.506 1.00 0.00 C ATOM 1585 O ILE A 103 -4.125 10.092 3.987 1.00 0.00 O ATOM 1586 CB ILE A 103 -2.811 8.467 1.297 1.00 0.00 C ATOM 1587 CG1 ILE A 103 -1.339 8.568 0.843 1.00 0.00 C ATOM 1588 CG2 ILE A 103 -3.692 9.536 0.619 1.00 0.00 C ATOM 1589 CD1 ILE A 103 -1.099 8.082 -0.583 1.00 0.00 C ATOM 0 H ILE A 103 -2.771 6.430 2.704 1.00 0.00 H new ATOM 0 HA ILE A 103 -2.035 9.244 3.114 1.00 0.00 H new ATOM 0 HB ILE A 103 -3.285 7.538 0.980 1.00 0.00 H new ATOM 0 HG12 ILE A 103 -1.015 9.606 0.923 1.00 0.00 H new ATOM 0 HG13 ILE A 103 -0.718 7.987 1.524 1.00 0.00 H new ATOM 0 HG21 ILE A 103 -3.636 9.421 -0.463 1.00 0.00 H new ATOM 0 HG22 ILE A 103 -4.725 9.415 0.944 1.00 0.00 H new ATOM 0 HG23 ILE A 103 -3.338 10.529 0.897 1.00 0.00 H new ATOM 0 HD11 ILE A 103 -0.042 8.184 -0.829 1.00 0.00 H new ATOM 0 HD12 ILE A 103 -1.391 7.035 -0.665 1.00 0.00 H new ATOM 0 HD13 ILE A 103 -1.692 8.679 -1.276 1.00 0.00 H new ATOM 1601 N ALA A 104 -5.095 8.106 3.587 1.00 0.00 N ATOM 1602 CA ALA A 104 -6.331 8.376 4.301 1.00 0.00 C ATOM 1603 C ALA A 104 -6.033 8.687 5.772 1.00 0.00 C ATOM 1604 O ALA A 104 -6.510 9.685 6.307 1.00 0.00 O ATOM 1605 CB ALA A 104 -7.261 7.167 4.151 1.00 0.00 C ATOM 0 H ALA A 104 -5.076 7.186 3.147 1.00 0.00 H new ATOM 0 HA ALA A 104 -6.828 9.251 3.881 1.00 0.00 H new ATOM 0 HB1 ALA A 104 -8.193 7.357 4.683 1.00 0.00 H new ATOM 0 HB2 ALA A 104 -7.473 7.000 3.095 1.00 0.00 H new ATOM 0 HB3 ALA A 104 -6.779 6.283 4.568 1.00 0.00 H new ATOM 1611 N GLU A 105 -5.212 7.865 6.425 1.00 0.00 N ATOM 1612 CA GLU A 105 -4.913 7.980 7.844 1.00 0.00 C ATOM 1613 C GLU A 105 -4.082 9.240 8.131 1.00 0.00 C ATOM 1614 O GLU A 105 -4.174 9.790 9.227 1.00 0.00 O ATOM 1615 CB GLU A 105 -4.335 6.675 8.424 1.00 0.00 C ATOM 1616 CG GLU A 105 -2.825 6.618 8.282 1.00 0.00 C ATOM 1617 CD GLU A 105 -2.224 5.365 8.929 1.00 0.00 C ATOM 1618 OE1 GLU A 105 -1.940 5.434 10.146 1.00 0.00 O ATOM 1619 OE2 GLU A 105 -1.947 4.342 8.252 1.00 0.00 O ATOM 0 H GLU A 105 -4.730 7.089 5.971 1.00 0.00 H new ATOM 0 HA GLU A 105 -5.848 8.120 8.386 1.00 0.00 H new ATOM 0 HB2 GLU A 105 -4.605 6.594 9.477 1.00 0.00 H new ATOM 0 HB3 GLU A 105 -4.781 5.821 7.914 1.00 0.00 H new ATOM 0 HG2 GLU A 105 -2.561 6.640 7.225 1.00 0.00 H new ATOM 0 HG3 GLU A 105 -2.386 7.505 8.738 1.00 0.00 H new ATOM 1626 N ALA A 106 -3.303 9.694 7.139 1.00 0.00 N ATOM 1627 CA ALA A 106 -2.488 10.905 7.153 1.00 0.00 C ATOM 1628 C ALA A 106 -3.233 12.137 6.621 1.00 0.00 C ATOM 1629 O ALA A 106 -2.664 13.228 6.556 1.00 0.00 O ATOM 1630 CB ALA A 106 -1.258 10.643 6.288 1.00 0.00 C ATOM 0 H ALA A 106 -3.224 9.191 6.255 1.00 0.00 H new ATOM 0 HA ALA A 106 -2.222 11.127 8.186 1.00 0.00 H new ATOM 0 HB1 ALA A 106 -0.625 11.531 6.277 1.00 0.00 H new ATOM 0 HB2 ALA A 106 -0.697 9.803 6.698 1.00 0.00 H new ATOM 0 HB3 ALA A 106 -1.572 10.408 5.271 1.00 0.00 H new ATOM 1636 N SER A 107 -4.476 11.964 6.187 1.00 0.00 N ATOM 1637 CA SER A 107 -5.356 13.012 5.713 1.00 0.00 C ATOM 1638 C SER A 107 -6.403 13.293 6.792 1.00 0.00 C ATOM 1639 O SER A 107 -6.812 14.448 6.955 1.00 0.00 O ATOM 1640 CB SER A 107 -5.967 12.526 4.391 1.00 0.00 C ATOM 1641 OG SER A 107 -6.899 13.424 3.821 1.00 0.00 O ATOM 0 H SER A 107 -4.913 11.043 6.157 1.00 0.00 H new ATOM 0 HA SER A 107 -4.835 13.951 5.525 1.00 0.00 H new ATOM 0 HB2 SER A 107 -5.164 12.350 3.675 1.00 0.00 H new ATOM 0 HB3 SER A 107 -6.459 11.568 4.561 1.00 0.00 H new ATOM 0 HG SER A 107 -7.244 13.050 2.984 1.00 0.00 H new