USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 346 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 13 SER OG : rot 120:sc= 0.0324 USER MOD Set 1.2: A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -161:sc= -0.0106 (180deg=-0.176) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 MET CE :methyl 162:sc= 0 (180deg=-0.39) USER MOD Single : A 27 ASN : amide:sc= -0.131 K(o=-0.13,f=-2.3) USER MOD Single : A 32 LYS NZ :NH3+ -156:sc= -0.0685 (180deg=-0.333) USER MOD Single : A 34 SER OG : rot 27:sc= 1.24 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -51:sc= 0.361 USER MOD Single : A 42 CYS SG : rot 85:sc= 0.708 USER MOD Single : A 43 ASN :FLIP amide:sc= 0.9 F(o=0,f=0.9) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -1.68 K(o=-1.7,f=-5.4!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -1.15 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 7 8.757 5.813 8.966 1.00 0.00 N ATOM 89 CA PRO A 7 7.348 6.090 9.261 1.00 0.00 C ATOM 90 C PRO A 7 7.099 7.563 9.566 1.00 0.00 C ATOM 91 O PRO A 7 7.682 8.121 10.497 1.00 0.00 O ATOM 92 CB PRO A 7 7.069 5.233 10.497 1.00 0.00 C ATOM 93 CG PRO A 7 8.398 5.063 11.148 1.00 0.00 C ATOM 94 CD PRO A 7 9.405 5.031 10.032 1.00 0.00 C ATOM 0 HA PRO A 7 6.702 5.862 8.414 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.360 5.722 11.166 1.00 0.00 H new ATOM 0 HB3 PRO A 7 6.637 4.271 10.222 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.603 5.883 11.836 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.432 4.143 11.731 1.00 0.00 H new ATOM 0 HD2 PRO A 7 10.354 5.473 10.334 1.00 0.00 H new ATOM 0 HD3 PRO A 7 9.616 4.011 9.711 1.00 0.00 H new ATOM 102 N ILE A 8 6.230 8.188 8.779 1.00 0.00 N ATOM 103 CA ILE A 8 5.904 9.596 8.967 1.00 0.00 C ATOM 104 C ILE A 8 4.521 9.761 9.588 1.00 0.00 C ATOM 105 O ILE A 8 3.542 9.184 9.113 1.00 0.00 O ATOM 106 CB ILE A 8 5.953 10.368 7.636 1.00 0.00 C ATOM 107 CG1 ILE A 8 7.286 10.123 6.927 1.00 0.00 C ATOM 108 CG2 ILE A 8 5.740 11.855 7.878 1.00 0.00 C ATOM 109 CD1 ILE A 8 8.482 10.647 7.692 1.00 0.00 C ATOM 0 H ILE A 8 5.739 7.741 8.005 1.00 0.00 H new ATOM 0 HA ILE A 8 6.654 10.007 9.643 1.00 0.00 H new ATOM 0 HB ILE A 8 5.150 10.006 6.993 1.00 0.00 H new ATOM 0 HG12 ILE A 8 7.410 9.053 6.763 1.00 0.00 H new ATOM 0 HG13 ILE A 8 7.258 10.595 5.945 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.777 12.387 6.928 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.767 12.012 8.344 1.00 0.00 H new ATOM 0 HG23 ILE A 8 6.523 12.232 8.536 1.00 0.00 H new ATOM 0 HD11 ILE A 8 9.393 10.439 7.131 1.00 0.00 H new ATOM 0 HD12 ILE A 8 8.381 11.723 7.833 1.00 0.00 H new ATOM 0 HD13 ILE A 8 8.535 10.157 8.664 1.00 0.00 H new ATOM 121 N CYS A 9 4.446 10.554 10.651 1.00 0.00 N ATOM 122 CA CYS A 9 3.183 10.798 11.337 1.00 0.00 C ATOM 123 C CYS A 9 2.949 12.293 11.530 1.00 0.00 C ATOM 124 O CYS A 9 3.872 13.099 11.411 1.00 0.00 O ATOM 125 CB CYS A 9 3.170 10.089 12.693 1.00 0.00 C ATOM 126 SG CYS A 9 2.475 8.406 12.645 1.00 0.00 S ATOM 0 H CYS A 9 5.246 11.039 11.057 1.00 0.00 H new ATOM 0 HA CYS A 9 2.379 10.399 10.718 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.190 10.039 13.075 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.595 10.688 13.399 1.00 0.00 H new ATOM 131 N LYS A 10 1.707 12.658 11.830 1.00 0.00 N ATOM 132 CA LYS A 10 1.349 14.055 12.042 1.00 0.00 C ATOM 133 C LYS A 10 0.801 14.270 13.449 1.00 0.00 C ATOM 134 O LYS A 10 0.310 13.336 14.083 1.00 0.00 O ATOM 135 CB LYS A 10 0.313 14.501 11.007 1.00 0.00 C ATOM 136 CG LYS A 10 -0.753 13.456 10.725 1.00 0.00 C ATOM 137 CD LYS A 10 -1.626 13.208 11.943 1.00 0.00 C ATOM 138 CE LYS A 10 -3.063 12.906 11.547 1.00 0.00 C ATOM 139 NZ LYS A 10 -3.667 11.853 12.409 1.00 0.00 N ATOM 0 H LYS A 10 0.931 12.004 11.932 1.00 0.00 H new ATOM 0 HA LYS A 10 2.251 14.656 11.927 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.169 15.414 11.357 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.824 14.747 10.076 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.374 13.784 9.892 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.278 12.523 10.421 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.223 12.374 12.517 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.603 14.083 12.593 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.658 13.817 11.616 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.093 12.584 10.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.646 11.676 12.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.115 10.976 12.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.662 12.170 13.399 1.00 0.00 H new ATOM 153 N SER A 11 0.887 15.505 13.931 1.00 0.00 N ATOM 154 CA SER A 11 0.402 15.841 15.265 1.00 0.00 C ATOM 155 C SER A 11 -0.075 17.289 15.320 1.00 0.00 C ATOM 156 O SER A 11 0.478 18.163 14.652 1.00 0.00 O ATOM 157 CB SER A 11 1.503 15.615 16.303 1.00 0.00 C ATOM 158 OG SER A 11 0.952 15.366 17.584 1.00 0.00 O ATOM 0 H SER A 11 1.288 16.290 13.418 1.00 0.00 H new ATOM 0 HA SER A 11 -0.442 15.189 15.493 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.125 14.772 16.001 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.152 16.490 16.346 1.00 0.00 H new ATOM 0 HG SER A 11 1.676 15.223 18.229 1.00 0.00 H new ATOM 164 N ARG A 12 -1.106 17.536 16.122 1.00 0.00 N ATOM 165 CA ARG A 12 -1.659 18.877 16.265 1.00 0.00 C ATOM 166 C ARG A 12 -1.106 19.563 17.511 1.00 0.00 C ATOM 167 O ARG A 12 -1.281 19.078 18.628 1.00 0.00 O ATOM 168 CB ARG A 12 -3.186 18.817 16.339 1.00 0.00 C ATOM 169 CG ARG A 12 -3.707 17.880 17.416 1.00 0.00 C ATOM 170 CD ARG A 12 -4.619 18.607 18.392 1.00 0.00 C ATOM 171 NE ARG A 12 -3.896 19.073 19.573 1.00 0.00 N ATOM 172 CZ ARG A 12 -4.362 20.000 20.402 1.00 0.00 C ATOM 173 NH1 ARG A 12 -5.545 20.558 20.180 1.00 0.00 N ATOM 174 NH2 ARG A 12 -3.646 20.371 21.455 1.00 0.00 N ATOM 0 H ARG A 12 -1.575 16.825 16.683 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.367 19.458 15.391 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.572 19.819 16.524 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.576 18.498 15.372 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.251 17.057 16.952 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.868 17.443 17.957 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.082 19.457 17.891 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.425 17.941 18.700 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.983 18.664 19.772 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.099 20.275 19.371 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.901 21.270 20.818 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.736 19.944 21.629 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.005 21.083 22.091 1.00 0.00 H new ATOM 188 N SER A 13 -0.437 20.694 17.309 1.00 0.00 N ATOM 189 CA SER A 13 0.146 21.445 18.415 1.00 0.00 C ATOM 190 C SER A 13 -0.755 22.610 18.815 1.00 0.00 C ATOM 191 O SER A 13 -1.705 22.946 18.108 1.00 0.00 O ATOM 192 CB SER A 13 1.532 21.966 18.031 1.00 0.00 C ATOM 193 OG SER A 13 2.424 20.896 17.769 1.00 0.00 O ATOM 0 H SER A 13 -0.285 21.110 16.390 1.00 0.00 H new ATOM 0 HA SER A 13 0.242 20.773 19.268 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.453 22.602 17.150 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.928 22.585 18.837 1.00 0.00 H new ATOM 0 HG SER A 13 2.751 20.961 16.848 1.00 0.00 H new ATOM 199 N HIS A 14 -0.449 23.223 19.954 1.00 0.00 N ATOM 200 CA HIS A 14 -1.229 24.351 20.449 1.00 0.00 C ATOM 201 C HIS A 14 -0.344 25.577 20.650 1.00 0.00 C ATOM 202 O HIS A 14 -0.832 26.658 20.979 1.00 0.00 O ATOM 203 CB HIS A 14 -1.918 23.984 21.764 1.00 0.00 C ATOM 204 CG HIS A 14 -3.338 24.453 21.848 1.00 0.00 C ATOM 205 ND1 HIS A 14 -3.764 25.404 22.751 1.00 0.00 N ATOM 206 CD2 HIS A 14 -4.431 24.097 21.134 1.00 0.00 C ATOM 207 CE1 HIS A 14 -5.059 25.612 22.589 1.00 0.00 C ATOM 208 NE2 HIS A 14 -5.488 24.832 21.614 1.00 0.00 N ATOM 0 H HIS A 14 0.334 22.957 20.551 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.988 24.591 19.704 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.894 22.901 21.887 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.353 24.412 22.592 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -4.466 23.371 20.336 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.664 26.303 23.158 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -6.448 24.783 21.273 1.00 0.00 H new ATOM 216 N GLU A 15 0.958 25.401 20.450 1.00 0.00 N ATOM 217 CA GLU A 15 1.910 26.494 20.610 1.00 0.00 C ATOM 218 C GLU A 15 1.892 27.414 19.393 1.00 0.00 C ATOM 219 O GLU A 15 1.907 28.638 19.527 1.00 0.00 O ATOM 220 CB GLU A 15 3.321 25.943 20.826 1.00 0.00 C ATOM 221 CG GLU A 15 4.245 26.904 21.556 1.00 0.00 C ATOM 222 CD GLU A 15 5.657 26.368 21.688 1.00 0.00 C ATOM 223 OE1 GLU A 15 5.867 25.444 22.501 1.00 0.00 O ATOM 224 OE2 GLU A 15 6.553 26.873 20.979 1.00 0.00 O ATOM 0 H GLU A 15 1.378 24.512 20.177 1.00 0.00 H new ATOM 0 HA GLU A 15 1.616 27.073 21.485 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.256 25.014 21.392 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.758 25.697 19.858 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.269 27.854 21.023 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.843 27.106 22.549 1.00 0.00 H new ATOM 231 N TYR A 16 1.861 26.816 18.208 1.00 0.00 N ATOM 232 CA TYR A 16 1.845 27.581 16.966 1.00 0.00 C ATOM 233 C TYR A 16 0.475 27.506 16.298 1.00 0.00 C ATOM 234 O TYR A 16 0.372 27.343 15.082 1.00 0.00 O ATOM 235 CB TYR A 16 2.920 27.064 16.010 1.00 0.00 C ATOM 236 CG TYR A 16 3.598 28.156 15.213 1.00 0.00 C ATOM 237 CD1 TYR A 16 4.610 28.926 15.774 1.00 0.00 C ATOM 238 CD2 TYR A 16 3.226 28.419 13.901 1.00 0.00 C ATOM 239 CE1 TYR A 16 5.231 29.925 15.050 1.00 0.00 C ATOM 240 CE2 TYR A 16 3.843 29.415 13.169 1.00 0.00 C ATOM 241 CZ TYR A 16 4.845 30.166 13.748 1.00 0.00 C ATOM 242 OH TYR A 16 5.461 31.160 13.023 1.00 0.00 O ATOM 0 H TYR A 16 1.846 25.804 18.080 1.00 0.00 H new ATOM 0 HA TYR A 16 2.055 28.623 17.208 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.673 26.523 16.582 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.469 26.350 15.321 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.916 28.740 16.793 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.441 27.835 13.445 1.00 0.00 H new ATOM 0 HE1 TYR A 16 6.015 30.515 15.501 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.543 29.605 12.149 1.00 0.00 H new ATOM 0 HH TYR A 16 5.072 31.198 12.124 1.00 0.00 H new ATOM 252 N LYS A 17 -0.576 27.626 17.102 1.00 0.00 N ATOM 253 CA LYS A 17 -1.940 27.574 16.592 1.00 0.00 C ATOM 254 C LYS A 17 -2.536 28.975 16.486 1.00 0.00 C ATOM 255 O LYS A 17 -2.713 29.662 17.492 1.00 0.00 O ATOM 256 CB LYS A 17 -2.813 26.705 17.499 1.00 0.00 C ATOM 257 CG LYS A 17 -2.998 25.286 16.988 1.00 0.00 C ATOM 258 CD LYS A 17 -3.752 25.262 15.669 1.00 0.00 C ATOM 259 CE LYS A 17 -5.231 24.978 15.878 1.00 0.00 C ATOM 260 NZ LYS A 17 -5.472 23.569 16.294 1.00 0.00 N ATOM 0 H LYS A 17 -0.508 27.760 18.111 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.911 27.134 15.595 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.367 26.669 18.493 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.791 27.174 17.606 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.024 24.815 16.860 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.541 24.699 17.729 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.632 26.220 15.163 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.323 24.501 15.017 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.627 25.653 16.637 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.774 25.182 14.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.466 23.320 16.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.855 22.935 15.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.264 23.466 17.308 1.00 0.00 H new ATOM 315 N ILE A 21 -0.098 30.479 8.229 1.00 0.00 N ATOM 316 CA ILE A 21 -0.558 30.648 6.856 1.00 0.00 C ATOM 317 C ILE A 21 0.455 30.086 5.864 1.00 0.00 C ATOM 318 O ILE A 21 0.085 29.436 4.887 1.00 0.00 O ATOM 319 CB ILE A 21 -0.814 32.131 6.526 1.00 0.00 C ATOM 320 CG1 ILE A 21 -1.833 32.724 7.501 1.00 0.00 C ATOM 321 CG2 ILE A 21 -1.297 32.279 5.091 1.00 0.00 C ATOM 322 CD1 ILE A 21 -3.206 32.099 7.393 1.00 0.00 C ATOM 0 HA ILE A 21 -1.495 30.098 6.767 1.00 0.00 H new ATOM 0 HB ILE A 21 0.123 32.678 6.631 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.465 32.599 8.519 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.915 33.796 7.321 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.473 33.332 4.873 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.540 31.890 4.410 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.224 31.721 4.960 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.877 32.568 8.113 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.595 32.247 6.385 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.137 31.032 7.603 1.00 0.00 H new ATOM 334 N GLN A 22 1.733 30.341 6.123 1.00 0.00 N ATOM 335 CA GLN A 22 2.800 29.859 5.253 1.00 0.00 C ATOM 336 C GLN A 22 3.211 28.440 5.631 1.00 0.00 C ATOM 337 O GLN A 22 3.553 28.168 6.782 1.00 0.00 O ATOM 338 CB GLN A 22 4.010 30.791 5.330 1.00 0.00 C ATOM 339 CG GLN A 22 3.817 32.101 4.584 1.00 0.00 C ATOM 340 CD GLN A 22 4.623 32.166 3.301 1.00 0.00 C ATOM 341 OE1 GLN A 22 5.850 32.271 3.330 1.00 0.00 O ATOM 342 NE2 GLN A 22 3.937 32.105 2.166 1.00 0.00 N ATOM 0 H GLN A 22 2.055 30.878 6.928 1.00 0.00 H new ATOM 0 HA GLN A 22 2.424 29.848 4.230 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.226 31.007 6.376 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.881 30.276 4.924 1.00 0.00 H new ATOM 0 HG2 GLN A 22 2.760 32.230 4.352 1.00 0.00 H new ATOM 0 HG3 GLN A 22 4.104 32.929 5.232 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.921 32.018 2.188 1.00 0.00 H new ATOM 0 HE22 GLN A 22 4.426 32.145 1.272 1.00 0.00 H new ATOM 351 N ASP A 23 3.175 27.539 4.656 1.00 0.00 N ATOM 352 CA ASP A 23 3.545 26.147 4.886 1.00 0.00 C ATOM 353 C ASP A 23 4.973 26.045 5.413 1.00 0.00 C ATOM 354 O ASP A 23 5.241 25.315 6.367 1.00 0.00 O ATOM 355 CB ASP A 23 3.406 25.340 3.594 1.00 0.00 C ATOM 356 CG ASP A 23 4.095 26.004 2.419 1.00 0.00 C ATOM 357 OD1 ASP A 23 3.456 26.845 1.753 1.00 0.00 O ATOM 358 OD2 ASP A 23 5.275 25.684 2.166 1.00 0.00 O ATOM 0 H ASP A 23 2.893 27.747 3.698 1.00 0.00 H new ATOM 0 HA ASP A 23 2.869 25.736 5.636 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.827 24.346 3.743 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.349 25.208 3.364 1.00 0.00 H new ATOM 363 N MET A 24 5.885 26.779 4.784 1.00 0.00 N ATOM 364 CA MET A 24 7.285 26.771 5.191 1.00 0.00 C ATOM 365 C MET A 24 7.430 27.186 6.651 1.00 0.00 C ATOM 366 O MET A 24 8.123 26.528 7.428 1.00 0.00 O ATOM 367 CB MET A 24 8.103 27.707 4.299 1.00 0.00 C ATOM 368 CG MET A 24 9.233 27.008 3.560 1.00 0.00 C ATOM 369 SD MET A 24 9.075 27.136 1.768 1.00 0.00 S ATOM 370 CE MET A 24 8.527 25.481 1.358 1.00 0.00 C ATOM 0 H MET A 24 5.680 27.387 3.991 1.00 0.00 H new ATOM 0 HA MET A 24 7.663 25.754 5.082 1.00 0.00 H new ATOM 0 HB2 MET A 24 7.439 28.175 3.572 1.00 0.00 H new ATOM 0 HB3 MET A 24 8.520 28.507 4.911 1.00 0.00 H new ATOM 0 HG2 MET A 24 10.185 27.439 3.869 1.00 0.00 H new ATOM 0 HG3 MET A 24 9.252 25.956 3.845 1.00 0.00 H new ATOM 0 HE1 MET A 24 8.084 25.481 0.362 1.00 0.00 H new ATOM 0 HE2 MET A 24 9.378 24.801 1.376 1.00 0.00 H new ATOM 0 HE3 MET A 24 7.785 25.153 2.086 1.00 0.00 H new ATOM 380 N ASP A 25 6.773 28.281 7.018 1.00 0.00 N ATOM 381 CA ASP A 25 6.828 28.783 8.386 1.00 0.00 C ATOM 382 C ASP A 25 6.328 27.731 9.372 1.00 0.00 C ATOM 383 O ASP A 25 6.985 27.441 10.373 1.00 0.00 O ATOM 384 CB ASP A 25 5.996 30.060 8.518 1.00 0.00 C ATOM 385 CG ASP A 25 6.794 31.307 8.191 1.00 0.00 C ATOM 386 OD1 ASP A 25 7.999 31.342 8.515 1.00 0.00 O ATOM 387 OD2 ASP A 25 6.212 32.247 7.610 1.00 0.00 O ATOM 0 H ASP A 25 6.196 28.838 6.387 1.00 0.00 H new ATOM 0 HA ASP A 25 7.868 29.010 8.621 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.134 29.999 7.853 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.610 30.135 9.535 1.00 0.00 H new ATOM 392 N CYS A 26 5.162 27.164 9.083 1.00 0.00 N ATOM 393 CA CYS A 26 4.572 26.146 9.944 1.00 0.00 C ATOM 394 C CYS A 26 5.541 24.986 10.157 1.00 0.00 C ATOM 395 O CYS A 26 5.631 24.432 11.251 1.00 0.00 O ATOM 396 CB CYS A 26 3.266 25.629 9.337 1.00 0.00 C ATOM 397 SG CYS A 26 2.202 24.736 10.514 1.00 0.00 S ATOM 0 H CYS A 26 4.606 27.392 8.259 1.00 0.00 H new ATOM 0 HA CYS A 26 4.360 26.602 10.911 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.709 26.472 8.928 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.502 24.968 8.503 1.00 0.00 H new ATOM 402 N ASN A 27 6.264 24.625 9.101 1.00 0.00 N ATOM 403 CA ASN A 27 7.226 23.531 9.172 1.00 0.00 C ATOM 404 C ASN A 27 8.313 23.828 10.201 1.00 0.00 C ATOM 405 O ASN A 27 8.619 22.995 11.053 1.00 0.00 O ATOM 406 CB ASN A 27 7.858 23.291 7.800 1.00 0.00 C ATOM 407 CG ASN A 27 8.547 21.943 7.709 1.00 0.00 C ATOM 408 OD1 ASN A 27 7.916 20.930 7.407 1.00 0.00 O ATOM 409 ND2 ASN A 27 9.849 21.925 7.971 1.00 0.00 N ATOM 0 H ASN A 27 6.202 25.074 8.187 1.00 0.00 H new ATOM 0 HA ASN A 27 6.694 22.632 9.482 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.087 23.355 7.032 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.581 24.080 7.593 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.366 21.047 7.926 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.332 22.789 8.217 1.00 0.00 H new ATOM 416 N ALA A 28 8.891 25.021 10.114 1.00 0.00 N ATOM 417 CA ALA A 28 9.941 25.430 11.039 1.00 0.00 C ATOM 418 C ALA A 28 9.409 25.534 12.464 1.00 0.00 C ATOM 419 O ALA A 28 10.131 25.278 13.426 1.00 0.00 O ATOM 420 CB ALA A 28 10.544 26.757 10.600 1.00 0.00 C ATOM 0 H ALA A 28 8.650 25.721 9.413 1.00 0.00 H new ATOM 0 HA ALA A 28 10.720 24.667 11.025 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.327 27.050 11.300 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.970 26.651 9.602 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.767 27.522 10.583 1.00 0.00 H new ATOM 426 N ALA A 29 8.141 25.912 12.591 1.00 0.00 N ATOM 427 CA ALA A 29 7.512 26.049 13.898 1.00 0.00 C ATOM 428 C ALA A 29 7.529 24.726 14.657 1.00 0.00 C ATOM 429 O ALA A 29 7.830 24.686 15.850 1.00 0.00 O ATOM 430 CB ALA A 29 6.085 26.554 13.747 1.00 0.00 C ATOM 0 H ALA A 29 7.529 26.129 11.804 1.00 0.00 H new ATOM 0 HA ALA A 29 8.084 26.776 14.474 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.627 26.652 14.732 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.093 27.526 13.253 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.510 25.847 13.148 1.00 0.00 H new ATOM 436 N CYS A 30 7.203 23.644 13.957 1.00 0.00 N ATOM 437 CA CYS A 30 7.180 22.319 14.564 1.00 0.00 C ATOM 438 C CYS A 30 8.592 21.854 14.911 1.00 0.00 C ATOM 439 O CYS A 30 8.884 21.524 16.060 1.00 0.00 O ATOM 440 CB CYS A 30 6.518 21.314 13.620 1.00 0.00 C ATOM 441 SG CYS A 30 4.979 21.915 12.854 1.00 0.00 S ATOM 0 H CYS A 30 6.951 23.659 12.969 1.00 0.00 H new ATOM 0 HA CYS A 30 6.600 22.379 15.485 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.225 21.052 12.833 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.303 20.400 14.173 1.00 0.00 H new ATOM 446 N VAL A 31 9.465 21.832 13.909 1.00 0.00 N ATOM 447 CA VAL A 31 10.846 21.410 14.107 1.00 0.00 C ATOM 448 C VAL A 31 11.538 22.270 15.159 1.00 0.00 C ATOM 449 O VAL A 31 12.560 21.879 15.722 1.00 0.00 O ATOM 450 CB VAL A 31 11.648 21.480 12.794 1.00 0.00 C ATOM 451 CG1 VAL A 31 11.448 20.213 11.977 1.00 0.00 C ATOM 452 CG2 VAL A 31 11.250 22.710 11.991 1.00 0.00 C ATOM 0 H VAL A 31 9.240 22.102 12.951 1.00 0.00 H new ATOM 0 HA VAL A 31 10.815 20.376 14.450 1.00 0.00 H new ATOM 0 HB VAL A 31 12.707 21.562 13.040 1.00 0.00 H new ATOM 0 HG11 VAL A 31 12.022 20.281 11.053 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.787 19.352 12.552 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.391 20.097 11.739 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.827 22.743 11.067 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.187 22.662 11.754 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.451 23.607 12.576 1.00 0.00 H new ATOM 462 N LYS A 32 10.973 23.444 15.420 1.00 0.00 N ATOM 463 CA LYS A 32 11.534 24.360 16.406 1.00 0.00 C ATOM 464 C LYS A 32 10.735 24.317 17.704 1.00 0.00 C ATOM 465 O LYS A 32 11.169 24.844 18.728 1.00 0.00 O ATOM 466 CB LYS A 32 11.553 25.787 15.853 1.00 0.00 C ATOM 467 CG LYS A 32 12.518 26.708 16.580 1.00 0.00 C ATOM 468 CD LYS A 32 13.859 26.783 15.869 1.00 0.00 C ATOM 469 CE LYS A 32 14.881 25.855 16.508 1.00 0.00 C ATOM 470 NZ LYS A 32 15.270 26.313 17.870 1.00 0.00 N ATOM 0 H LYS A 32 10.127 23.783 14.962 1.00 0.00 H new ATOM 0 HA LYS A 32 12.556 24.045 16.618 1.00 0.00 H new ATOM 0 HB2 LYS A 32 11.820 25.755 14.797 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.548 26.205 15.915 1.00 0.00 H new ATOM 0 HG2 LYS A 32 12.086 27.706 16.651 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.665 26.351 17.599 1.00 0.00 H new ATOM 0 HD2 LYS A 32 13.731 26.518 14.820 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.230 27.808 15.896 1.00 0.00 H new ATOM 0 HE2 LYS A 32 14.470 24.847 16.567 1.00 0.00 H new ATOM 0 HE3 LYS A 32 15.767 25.801 15.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 16.210 25.938 18.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 15.296 27.352 17.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 14.575 25.969 18.563 1.00 0.00 H new ATOM 484 N GLU A 33 9.566 23.685 17.654 1.00 0.00 N ATOM 485 CA GLU A 33 8.708 23.574 18.828 1.00 0.00 C ATOM 486 C GLU A 33 9.454 22.920 19.988 1.00 0.00 C ATOM 487 O GLU A 33 9.376 23.378 21.127 1.00 0.00 O ATOM 488 CB GLU A 33 7.453 22.765 18.494 1.00 0.00 C ATOM 489 CG GLU A 33 6.283 23.619 18.033 1.00 0.00 C ATOM 490 CD GLU A 33 5.190 23.725 19.079 1.00 0.00 C ATOM 491 OE1 GLU A 33 5.519 23.963 20.260 1.00 0.00 O ATOM 492 OE2 GLU A 33 4.005 23.569 18.715 1.00 0.00 O ATOM 0 H GLU A 33 9.192 23.243 16.814 1.00 0.00 H new ATOM 0 HA GLU A 33 8.415 24.580 19.129 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.694 22.042 17.714 1.00 0.00 H new ATOM 0 HB3 GLU A 33 7.152 22.197 19.374 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.642 24.618 17.786 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.866 23.195 17.119 1.00 0.00 H new ATOM 499 N SER A 34 10.177 21.846 19.688 1.00 0.00 N ATOM 500 CA SER A 34 10.934 21.126 20.705 1.00 0.00 C ATOM 501 C SER A 34 11.914 20.148 20.062 1.00 0.00 C ATOM 502 O SER A 34 12.196 19.085 20.614 1.00 0.00 O ATOM 503 CB SER A 34 9.985 20.374 21.640 1.00 0.00 C ATOM 504 OG SER A 34 9.467 21.235 22.640 1.00 0.00 O ATOM 0 H SER A 34 10.255 21.455 18.749 1.00 0.00 H new ATOM 0 HA SER A 34 11.502 21.854 21.284 1.00 0.00 H new ATOM 0 HB2 SER A 34 9.165 19.946 21.064 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.513 19.543 22.108 1.00 0.00 H new ATOM 0 HG SER A 34 9.456 22.156 22.305 1.00 0.00 H new ATOM 510 N GLU A 35 12.427 20.517 18.893 1.00 0.00 N ATOM 511 CA GLU A 35 13.374 19.672 18.175 1.00 0.00 C ATOM 512 C GLU A 35 12.951 18.208 18.235 1.00 0.00 C ATOM 513 O GLU A 35 13.787 17.314 18.367 1.00 0.00 O ATOM 514 CB GLU A 35 14.780 19.833 18.759 1.00 0.00 C ATOM 515 CG GLU A 35 14.895 19.373 20.202 1.00 0.00 C ATOM 516 CD GLU A 35 16.317 19.442 20.725 1.00 0.00 C ATOM 517 OE1 GLU A 35 17.253 19.424 19.899 1.00 0.00 O ATOM 518 OE2 GLU A 35 16.493 19.515 21.959 1.00 0.00 O ATOM 0 H GLU A 35 12.203 21.394 18.423 1.00 0.00 H new ATOM 0 HA GLU A 35 13.384 19.987 17.131 1.00 0.00 H new ATOM 0 HB2 GLU A 35 15.485 19.268 18.149 1.00 0.00 H new ATOM 0 HB3 GLU A 35 15.073 20.881 18.696 1.00 0.00 H new ATOM 0 HG2 GLU A 35 14.251 19.990 20.829 1.00 0.00 H new ATOM 0 HG3 GLU A 35 14.531 18.349 20.283 1.00 0.00 H new ATOM 525 N SER A 36 11.647 17.970 18.137 1.00 0.00 N ATOM 526 CA SER A 36 11.111 16.615 18.185 1.00 0.00 C ATOM 527 C SER A 36 10.439 16.250 16.864 1.00 0.00 C ATOM 528 O SER A 36 10.528 15.112 16.404 1.00 0.00 O ATOM 529 CB SER A 36 10.110 16.480 19.334 1.00 0.00 C ATOM 530 OG SER A 36 9.288 15.338 19.162 1.00 0.00 O ATOM 0 H SER A 36 10.942 18.698 18.024 1.00 0.00 H new ATOM 0 HA SER A 36 11.940 15.928 18.353 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.646 16.407 20.281 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.489 17.374 19.387 1.00 0.00 H new ATOM 0 HG SER A 36 8.658 15.273 19.910 1.00 0.00 H new ATOM 536 N TYR A 37 9.767 17.224 16.261 1.00 0.00 N ATOM 537 CA TYR A 37 9.077 17.006 14.995 1.00 0.00 C ATOM 538 C TYR A 37 10.060 17.032 13.828 1.00 0.00 C ATOM 539 O TYR A 37 11.113 17.666 13.900 1.00 0.00 O ATOM 540 CB TYR A 37 7.996 18.069 14.790 1.00 0.00 C ATOM 541 CG TYR A 37 6.988 18.132 15.914 1.00 0.00 C ATOM 542 CD1 TYR A 37 5.840 17.349 15.890 1.00 0.00 C ATOM 543 CD2 TYR A 37 7.183 18.974 17.002 1.00 0.00 C ATOM 544 CE1 TYR A 37 4.916 17.404 16.915 1.00 0.00 C ATOM 545 CE2 TYR A 37 6.264 19.035 18.032 1.00 0.00 C ATOM 546 CZ TYR A 37 5.132 18.248 17.984 1.00 0.00 C ATOM 547 OH TYR A 37 4.214 18.305 19.007 1.00 0.00 O ATOM 0 H TYR A 37 9.685 18.172 16.628 1.00 0.00 H new ATOM 0 HA TYR A 37 8.608 16.023 15.030 1.00 0.00 H new ATOM 0 HB2 TYR A 37 8.472 19.044 14.685 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.473 17.868 13.855 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.667 16.686 15.055 1.00 0.00 H new ATOM 0 HD2 TYR A 37 8.068 19.591 17.043 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.029 16.789 16.880 1.00 0.00 H new ATOM 0 HE2 TYR A 37 6.431 19.695 18.870 1.00 0.00 H new ATOM 0 HH TYR A 37 4.516 18.948 19.682 1.00 0.00 H new ATOM 557 N THR A 38 9.707 16.337 12.751 1.00 0.00 N ATOM 558 CA THR A 38 10.556 16.278 11.567 1.00 0.00 C ATOM 559 C THR A 38 9.847 16.866 10.353 1.00 0.00 C ATOM 560 O THR A 38 10.124 16.486 9.216 1.00 0.00 O ATOM 561 CB THR A 38 10.979 14.831 11.251 1.00 0.00 C ATOM 562 OG1 THR A 38 12.073 14.832 10.327 1.00 0.00 O ATOM 563 CG2 THR A 38 9.816 14.043 10.667 1.00 0.00 C ATOM 0 H THR A 38 8.839 15.807 12.674 1.00 0.00 H new ATOM 0 HA THR A 38 11.446 16.869 11.785 1.00 0.00 H new ATOM 0 HB THR A 38 11.289 14.355 12.181 1.00 0.00 H new ATOM 0 HG1 THR A 38 11.853 15.402 9.560 1.00 0.00 H new ATOM 0 HG21 THR A 38 10.138 13.024 10.452 1.00 0.00 H new ATOM 0 HG22 THR A 38 8.995 14.020 11.384 1.00 0.00 H new ATOM 0 HG23 THR A 38 9.480 14.519 9.746 1.00 0.00 H new ATOM 571 N GLY A 39 8.930 17.796 10.601 1.00 0.00 N ATOM 572 CA GLY A 39 8.196 18.422 9.516 1.00 0.00 C ATOM 573 C GLY A 39 6.917 19.085 9.989 1.00 0.00 C ATOM 574 O GLY A 39 6.633 19.120 11.185 1.00 0.00 O ATOM 0 H GLY A 39 8.682 18.127 11.533 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.830 19.166 9.034 1.00 0.00 H new ATOM 0 HA3 GLY A 39 7.956 17.671 8.763 1.00 0.00 H new ATOM 578 N GLY A 40 6.144 19.615 9.046 1.00 0.00 N ATOM 579 CA GLY A 40 4.899 20.276 9.392 1.00 0.00 C ATOM 580 C GLY A 40 4.326 21.075 8.238 1.00 0.00 C ATOM 581 O GLY A 40 5.056 21.772 7.533 1.00 0.00 O ATOM 0 H GLY A 40 6.358 19.598 8.049 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.171 19.529 9.710 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.067 20.939 10.241 1.00 0.00 H new ATOM 585 N PHE A 41 3.015 20.973 8.043 1.00 0.00 N ATOM 586 CA PHE A 41 2.345 21.691 6.965 1.00 0.00 C ATOM 587 C PHE A 41 1.178 22.514 7.503 1.00 0.00 C ATOM 588 O PHE A 41 0.579 22.171 8.522 1.00 0.00 O ATOM 589 CB PHE A 41 1.845 20.708 5.904 1.00 0.00 C ATOM 590 CG PHE A 41 2.769 20.573 4.728 1.00 0.00 C ATOM 591 CD1 PHE A 41 4.108 20.269 4.914 1.00 0.00 C ATOM 592 CD2 PHE A 41 2.299 20.751 3.437 1.00 0.00 C ATOM 593 CE1 PHE A 41 4.960 20.145 3.833 1.00 0.00 C ATOM 594 CE2 PHE A 41 3.146 20.628 2.352 1.00 0.00 C ATOM 595 CZ PHE A 41 4.479 20.324 2.551 1.00 0.00 C ATOM 0 H PHE A 41 2.396 20.400 8.617 1.00 0.00 H new ATOM 0 HA PHE A 41 3.066 22.370 6.510 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.709 19.729 6.363 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.866 21.033 5.551 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.490 20.127 5.914 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.258 20.989 3.277 1.00 0.00 H new ATOM 0 HE1 PHE A 41 6.002 19.908 3.991 1.00 0.00 H new ATOM 0 HE2 PHE A 41 2.767 20.769 1.351 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.144 20.227 1.705 1.00 0.00 H new ATOM 605 N CYS A 42 0.862 23.603 6.810 1.00 0.00 N ATOM 606 CA CYS A 42 -0.232 24.477 7.216 1.00 0.00 C ATOM 607 C CYS A 42 -1.396 24.384 6.234 1.00 0.00 C ATOM 608 O CYS A 42 -1.195 24.243 5.029 1.00 0.00 O ATOM 609 CB CYS A 42 0.254 25.925 7.313 1.00 0.00 C ATOM 610 SG CYS A 42 -0.722 26.963 8.448 1.00 0.00 S ATOM 0 H CYS A 42 1.348 23.901 5.964 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.580 24.151 8.196 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.294 25.927 7.640 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.231 26.372 6.319 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.277 26.817 9.661 1.00 0.00 H new ATOM 615 N ASN A 43 -2.614 24.465 6.760 1.00 0.00 N ATOM 616 CA ASN A 43 -3.811 24.390 5.931 1.00 0.00 C ATOM 617 C ASN A 43 -4.902 25.312 6.465 1.00 0.00 C ATOM 618 O ASN A 43 -5.134 25.383 7.671 1.00 0.00 O ATOM 619 CB ASN A 43 -4.327 22.951 5.873 1.00 0.00 C ATOM 620 CG ASN A 43 -4.128 22.319 4.509 1.00 0.00 C ATOM 621 OD1 ASN A 43 -5.181 21.707 3.980 1.00 0.00 O flip ATOM 622 ND2 ASN A 43 -3.039 22.380 3.938 1.00 0.00 N flip ATOM 0 H ASN A 43 -2.798 24.583 7.756 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.546 24.715 4.925 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.813 22.353 6.626 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -5.387 22.938 6.125 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -2.257 22.861 4.382 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.919 21.950 3.021 1.00 0.00 H new ATOM 629 N GLY A 44 -5.571 26.018 5.558 1.00 0.00 N ATOM 630 CA GLY A 44 -6.630 26.926 5.957 1.00 0.00 C ATOM 631 C GLY A 44 -8.004 26.296 5.852 1.00 0.00 C ATOM 632 O GLY A 44 -8.483 26.013 4.754 1.00 0.00 O ATOM 0 H GLY A 44 -5.398 25.977 4.554 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.459 27.249 6.984 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.594 27.818 5.332 1.00 0.00 H new ATOM 636 N ARG A 45 -8.640 26.073 6.998 1.00 0.00 N ATOM 637 CA ARG A 45 -9.967 25.469 7.031 1.00 0.00 C ATOM 638 C ARG A 45 -10.826 26.102 8.121 1.00 0.00 C ATOM 639 O ARG A 45 -10.325 26.737 9.049 1.00 0.00 O ATOM 640 CB ARG A 45 -9.858 23.961 7.264 1.00 0.00 C ATOM 641 CG ARG A 45 -9.736 23.153 5.982 1.00 0.00 C ATOM 642 CD ARG A 45 -9.893 21.663 6.246 1.00 0.00 C ATOM 643 NE ARG A 45 -8.644 21.053 6.693 1.00 0.00 N ATOM 644 CZ ARG A 45 -8.454 19.740 6.771 1.00 0.00 C ATOM 645 NH1 ARG A 45 -9.427 18.905 6.432 1.00 0.00 N ATOM 646 NH2 ARG A 45 -7.290 19.260 7.188 1.00 0.00 N ATOM 0 H ARG A 45 -8.258 26.302 7.916 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.444 25.648 6.067 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -8.991 23.761 7.893 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -10.736 23.623 7.814 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -10.495 23.480 5.271 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -8.766 23.342 5.522 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -10.663 21.508 7.001 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -10.234 21.167 5.337 1.00 0.00 H new ATOM 0 HE ARG A 45 -7.875 21.668 6.960 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -10.324 19.270 6.111 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -9.279 17.898 6.493 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -6.539 19.899 7.449 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -7.146 18.252 7.247 1.00 0.00 H new ATOM 660 N PRO A 46 -12.151 25.928 8.007 1.00 0.00 N ATOM 661 CA PRO A 46 -13.108 26.475 8.973 1.00 0.00 C ATOM 662 C PRO A 46 -13.032 25.772 10.325 1.00 0.00 C ATOM 663 O PRO A 46 -12.740 24.580 10.416 1.00 0.00 O ATOM 664 CB PRO A 46 -14.464 26.219 8.313 1.00 0.00 C ATOM 665 CG PRO A 46 -14.234 25.055 7.412 1.00 0.00 C ATOM 666 CD PRO A 46 -12.817 25.182 6.926 1.00 0.00 C ATOM 0 HA PRO A 46 -12.915 27.526 9.188 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -15.231 25.999 9.056 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -14.803 27.091 7.754 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -14.382 24.115 7.943 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.935 25.063 6.577 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -12.357 24.206 6.769 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -12.764 25.716 5.977 1.00 0.00 H new ATOM 674 N PRO A 47 -13.302 26.526 11.400 1.00 0.00 N ATOM 675 CA PRO A 47 -13.651 27.947 11.304 1.00 0.00 C ATOM 676 C PRO A 47 -12.466 28.807 10.877 1.00 0.00 C ATOM 677 O PRO A 47 -12.576 29.623 9.962 1.00 0.00 O ATOM 678 CB PRO A 47 -14.084 28.303 12.728 1.00 0.00 C ATOM 679 CG PRO A 47 -13.379 27.319 13.596 1.00 0.00 C ATOM 680 CD PRO A 47 -13.288 26.050 12.794 1.00 0.00 C ATOM 0 HA PRO A 47 -14.419 28.128 10.552 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.806 29.326 12.982 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -15.165 28.229 12.843 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -12.387 27.680 13.869 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -13.926 27.155 14.525 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -12.377 25.496 13.020 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -14.126 25.384 13.000 1.00 0.00 H new ATOM 688 N PHE A 48 -11.333 28.618 11.545 1.00 0.00 N ATOM 689 CA PHE A 48 -10.127 29.378 11.235 1.00 0.00 C ATOM 690 C PHE A 48 -8.998 28.449 10.797 1.00 0.00 C ATOM 691 O PHE A 48 -9.032 27.246 11.056 1.00 0.00 O ATOM 692 CB PHE A 48 -9.688 30.197 12.450 1.00 0.00 C ATOM 693 CG PHE A 48 -9.553 31.666 12.166 1.00 0.00 C ATOM 694 CD1 PHE A 48 -8.401 32.169 11.585 1.00 0.00 C ATOM 695 CD2 PHE A 48 -10.579 32.542 12.481 1.00 0.00 C ATOM 696 CE1 PHE A 48 -8.274 33.521 11.321 1.00 0.00 C ATOM 697 CE2 PHE A 48 -10.458 33.894 12.220 1.00 0.00 C ATOM 698 CZ PHE A 48 -9.303 34.384 11.641 1.00 0.00 C ATOM 0 H PHE A 48 -11.224 27.946 12.304 1.00 0.00 H new ATOM 0 HA PHE A 48 -10.355 30.056 10.413 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -10.410 30.055 13.254 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -8.732 29.815 12.809 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -7.592 31.498 11.335 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -11.483 32.164 12.935 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -7.371 33.901 10.865 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -11.265 34.567 12.468 1.00 0.00 H new ATOM 0 HZ PHE A 48 -9.205 35.440 11.439 1.00 0.00 H new ATOM 708 N LYS A 49 -7.997 29.018 10.133 1.00 0.00 N ATOM 709 CA LYS A 49 -6.856 28.244 9.659 1.00 0.00 C ATOM 710 C LYS A 49 -6.229 27.446 10.798 1.00 0.00 C ATOM 711 O LYS A 49 -6.376 27.798 11.968 1.00 0.00 O ATOM 712 CB LYS A 49 -5.810 29.170 9.034 1.00 0.00 C ATOM 713 CG LYS A 49 -6.148 29.601 7.618 1.00 0.00 C ATOM 714 CD LYS A 49 -6.328 31.107 7.521 1.00 0.00 C ATOM 715 CE LYS A 49 -6.088 31.607 6.105 1.00 0.00 C ATOM 716 NZ LYS A 49 -7.271 31.380 5.229 1.00 0.00 N ATOM 0 H LYS A 49 -7.953 30.013 9.911 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.212 27.545 8.902 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.702 30.057 9.659 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -4.845 28.664 9.030 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.354 29.284 6.941 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -7.062 29.103 7.293 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -7.336 31.375 7.837 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.638 31.602 8.205 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.854 32.671 6.130 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -5.221 31.100 5.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -7.068 31.734 4.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -7.480 30.362 5.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -8.093 31.885 5.618 1.00 0.00 H new ATOM 730 N GLN A 50 -5.529 26.372 10.447 1.00 0.00 N ATOM 731 CA GLN A 50 -4.879 25.526 11.441 1.00 0.00 C ATOM 732 C GLN A 50 -3.517 25.051 10.944 1.00 0.00 C ATOM 733 O GLN A 50 -3.296 24.915 9.741 1.00 0.00 O ATOM 734 CB GLN A 50 -5.762 24.322 11.772 1.00 0.00 C ATOM 735 CG GLN A 50 -5.211 23.453 12.891 1.00 0.00 C ATOM 736 CD GLN A 50 -4.389 22.289 12.373 1.00 0.00 C ATOM 737 OE1 GLN A 50 -3.942 22.291 11.226 1.00 0.00 O ATOM 738 NE2 GLN A 50 -4.184 21.286 13.219 1.00 0.00 N ATOM 0 H GLN A 50 -5.398 26.067 9.482 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.730 26.118 12.344 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.754 24.676 12.053 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -5.883 23.713 10.876 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.594 24.064 13.550 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -6.038 23.071 13.490 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.573 21.326 14.161 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.637 20.476 12.927 1.00 0.00 H new ATOM 747 N CYS A 51 -2.607 24.801 11.879 1.00 0.00 N ATOM 748 CA CYS A 51 -1.266 24.341 11.538 1.00 0.00 C ATOM 749 C CYS A 51 -1.061 22.892 11.969 1.00 0.00 C ATOM 750 O CYS A 51 -1.465 22.495 13.063 1.00 0.00 O ATOM 751 CB CYS A 51 -0.215 25.235 12.199 1.00 0.00 C ATOM 752 SG CYS A 51 0.845 26.133 11.021 1.00 0.00 S ATOM 0 H CYS A 51 -2.774 24.909 12.879 1.00 0.00 H new ATOM 0 HA CYS A 51 -1.154 24.398 10.455 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -0.720 25.957 12.841 1.00 0.00 H new ATOM 0 HB3 CYS A 51 0.415 24.622 12.843 1.00 0.00 H new ATOM 757 N PHE A 52 -0.431 22.106 11.102 1.00 0.00 N ATOM 758 CA PHE A 52 -0.173 20.701 11.392 1.00 0.00 C ATOM 759 C PHE A 52 1.325 20.408 11.375 1.00 0.00 C ATOM 760 O PHE A 52 2.066 20.954 10.557 1.00 0.00 O ATOM 761 CB PHE A 52 -0.891 19.808 10.377 1.00 0.00 C ATOM 762 CG PHE A 52 -2.077 19.085 10.948 1.00 0.00 C ATOM 763 CD1 PHE A 52 -1.903 18.020 11.818 1.00 0.00 C ATOM 764 CD2 PHE A 52 -3.365 19.470 10.616 1.00 0.00 C ATOM 765 CE1 PHE A 52 -2.993 17.353 12.344 1.00 0.00 C ATOM 766 CE2 PHE A 52 -4.459 18.807 11.139 1.00 0.00 C ATOM 767 CZ PHE A 52 -4.273 17.747 12.005 1.00 0.00 C ATOM 0 H PHE A 52 -0.090 22.419 10.193 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.556 20.486 12.389 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.218 20.419 9.536 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.184 19.077 9.984 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.905 17.708 12.088 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.517 20.299 9.940 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.844 16.524 13.020 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.458 19.117 10.871 1.00 0.00 H new ATOM 0 HZ PHE A 52 -5.126 17.228 12.416 1.00 0.00 H new ATOM 777 N CYS A 53 1.763 19.543 12.283 1.00 0.00 N ATOM 778 CA CYS A 53 3.171 19.177 12.374 1.00 0.00 C ATOM 779 C CYS A 53 3.370 17.697 12.057 1.00 0.00 C ATOM 780 O CYS A 53 2.449 16.891 12.195 1.00 0.00 O ATOM 781 CB CYS A 53 3.711 19.487 13.772 1.00 0.00 C ATOM 782 SG CYS A 53 3.531 21.231 14.268 1.00 0.00 S ATOM 0 H CYS A 53 1.163 19.082 12.967 1.00 0.00 H new ATOM 0 HA CYS A 53 3.722 19.765 11.640 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.194 18.859 14.497 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.766 19.216 13.811 1.00 0.00 H new ATOM 787 N THR A 54 4.580 17.346 11.632 1.00 0.00 N ATOM 788 CA THR A 54 4.901 15.965 11.294 1.00 0.00 C ATOM 789 C THR A 54 6.135 15.487 12.050 1.00 0.00 C ATOM 790 O THR A 54 7.117 16.218 12.182 1.00 0.00 O ATOM 791 CB THR A 54 5.142 15.798 9.782 1.00 0.00 C ATOM 792 OG1 THR A 54 6.510 16.082 9.470 1.00 0.00 O ATOM 793 CG2 THR A 54 4.232 16.720 8.984 1.00 0.00 C ATOM 0 H THR A 54 5.354 18.000 11.514 1.00 0.00 H new ATOM 0 HA THR A 54 4.042 15.360 11.586 1.00 0.00 H new ATOM 0 HB THR A 54 4.915 14.767 9.512 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.656 15.972 8.507 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.420 16.584 7.919 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.191 16.481 9.202 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.432 17.756 9.259 1.00 0.00 H new ATOM 801 N LYS A 55 6.080 14.255 12.544 1.00 0.00 N ATOM 802 CA LYS A 55 7.195 13.677 13.286 1.00 0.00 C ATOM 803 C LYS A 55 7.270 12.170 13.067 1.00 0.00 C ATOM 804 O LYS A 55 6.289 11.521 12.705 1.00 0.00 O ATOM 805 CB LYS A 55 7.053 13.980 14.779 1.00 0.00 C ATOM 806 CG LYS A 55 6.180 12.984 15.521 1.00 0.00 C ATOM 807 CD LYS A 55 4.774 12.937 14.946 1.00 0.00 C ATOM 808 CE LYS A 55 3.732 12.745 16.037 1.00 0.00 C ATOM 809 NZ LYS A 55 3.798 11.383 16.634 1.00 0.00 N ATOM 0 H LYS A 55 5.275 13.637 12.444 1.00 0.00 H new ATOM 0 HA LYS A 55 8.117 14.127 12.917 1.00 0.00 H new ATOM 0 HB2 LYS A 55 8.043 13.992 15.234 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.634 14.979 14.900 1.00 0.00 H new ATOM 0 HG2 LYS A 55 6.630 11.993 15.466 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.134 13.255 16.576 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.570 13.861 14.405 1.00 0.00 H new ATOM 0 HD3 LYS A 55 4.702 12.123 14.225 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.882 13.491 16.817 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.738 12.912 15.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.072 11.292 17.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 3.630 10.671 15.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 4.738 11.232 17.052 1.00 0.00 H new ATOM 823 N PRO A 56 8.462 11.597 13.293 1.00 0.00 N ATOM 824 CA PRO A 56 8.693 10.159 13.129 1.00 0.00 C ATOM 825 C PRO A 56 7.984 9.332 14.196 1.00 0.00 C ATOM 826 O PRO A 56 8.298 9.430 15.383 1.00 0.00 O ATOM 827 CB PRO A 56 10.211 10.025 13.270 1.00 0.00 C ATOM 828 CG PRO A 56 10.620 11.198 14.092 1.00 0.00 C ATOM 829 CD PRO A 56 9.676 12.309 13.726 1.00 0.00 C ATOM 0 HA PRO A 56 8.305 9.790 12.180 1.00 0.00 H new ATOM 0 HB2 PRO A 56 10.482 9.088 13.755 1.00 0.00 H new ATOM 0 HB3 PRO A 56 10.701 10.033 12.297 1.00 0.00 H new ATOM 0 HG2 PRO A 56 10.560 10.969 15.156 1.00 0.00 H new ATOM 0 HG3 PRO A 56 11.653 11.479 13.885 1.00 0.00 H new ATOM 0 HD2 PRO A 56 9.477 12.963 14.575 1.00 0.00 H new ATOM 0 HD3 PRO A 56 10.081 12.934 12.930 1.00 0.00 H new ATOM 837 N CYS A 57 7.025 8.518 13.767 1.00 0.00 N ATOM 838 CA CYS A 57 6.271 7.673 14.686 1.00 0.00 C ATOM 839 C CYS A 57 6.747 6.226 14.610 1.00 0.00 C ATOM 840 O CYS A 57 7.724 5.916 13.927 1.00 0.00 O ATOM 841 CB CYS A 57 4.776 7.747 14.368 1.00 0.00 C ATOM 842 SG CYS A 57 4.357 7.293 12.655 1.00 0.00 S ATOM 0 H CYS A 57 6.752 8.426 12.789 1.00 0.00 H new ATOM 0 HA CYS A 57 6.440 8.039 15.699 1.00 0.00 H new ATOM 0 HB2 CYS A 57 4.238 7.088 15.049 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.424 8.761 14.560 1.00 0.00 H new