USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=10 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 36 SER OG : rot 150:sc= 0.453 USER MOD Set 1.2: A 55 LYS NZ :NH3+ 175:sc= 0.669 (180deg=-0.0202) 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 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.071 X(o=-0.071,f=-0.22) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -171:sc= 0.389 (180deg=0.324) USER MOD Single : A 22 GLN : amide:sc= -0.352 X(o=-0.35,f=-0.4) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.668 K(o=-0.67,f=-3.9) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 31:sc= -0.714 USER MOD Single : A 38 THR OG1 : rot 70:sc= -1.16! USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -1.95 K(o=-2,f=-4.3!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -2.18 USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 7 6.802 5.630 7.940 1.00 0.00 N ATOM 89 CA PRO A 7 5.455 6.059 8.328 1.00 0.00 C ATOM 90 C PRO A 7 5.425 7.503 8.817 1.00 0.00 C ATOM 91 O PRO A 7 6.146 7.869 9.746 1.00 0.00 O ATOM 92 CB PRO A 7 5.093 5.102 9.466 1.00 0.00 C ATOM 93 CG PRO A 7 6.402 4.673 10.032 1.00 0.00 C ATOM 94 CD PRO A 7 7.363 4.641 8.876 1.00 0.00 C ATOM 0 HA PRO A 7 4.760 6.029 7.489 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.479 5.597 10.219 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.522 4.249 9.099 1.00 0.00 H new ATOM 0 HG2 PRO A 7 6.740 5.367 10.802 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.322 3.692 10.500 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.373 4.908 9.186 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.419 3.649 8.427 1.00 0.00 H new ATOM 102 N ILE A 8 4.587 8.319 8.186 1.00 0.00 N ATOM 103 CA ILE A 8 4.463 9.723 8.559 1.00 0.00 C ATOM 104 C ILE A 8 3.244 9.950 9.447 1.00 0.00 C ATOM 105 O ILE A 8 2.146 9.482 9.144 1.00 0.00 O ATOM 106 CB ILE A 8 4.356 10.627 7.317 1.00 0.00 C ATOM 107 CG1 ILE A 8 5.501 10.335 6.346 1.00 0.00 C ATOM 108 CG2 ILE A 8 4.363 12.092 7.727 1.00 0.00 C ATOM 109 CD1 ILE A 8 6.873 10.509 6.959 1.00 0.00 C ATOM 0 H ILE A 8 3.984 8.032 7.415 1.00 0.00 H new ATOM 0 HA ILE A 8 5.365 9.984 9.112 1.00 0.00 H new ATOM 0 HB ILE A 8 3.414 10.415 6.812 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.403 9.314 5.978 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.411 10.994 5.483 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.287 12.719 6.839 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.516 12.290 8.384 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.291 12.318 8.252 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.636 10.285 6.213 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.991 11.537 7.301 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.982 9.830 7.805 1.00 0.00 H new ATOM 121 N CYS A 9 3.444 10.674 10.543 1.00 0.00 N ATOM 122 CA CYS A 9 2.362 10.965 11.475 1.00 0.00 C ATOM 123 C CYS A 9 2.140 12.470 11.597 1.00 0.00 C ATOM 124 O CYS A 9 3.045 13.265 11.344 1.00 0.00 O ATOM 125 CB CYS A 9 2.671 10.371 12.851 1.00 0.00 C ATOM 126 SG CYS A 9 2.409 8.572 12.959 1.00 0.00 S ATOM 0 H CYS A 9 4.346 11.070 10.807 1.00 0.00 H new ATOM 0 HA CYS A 9 1.450 10.510 11.087 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.707 10.593 13.106 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.047 10.864 13.596 1.00 0.00 H new ATOM 131 N LYS A 10 0.929 12.854 11.987 1.00 0.00 N ATOM 132 CA LYS A 10 0.587 14.263 12.145 1.00 0.00 C ATOM 133 C LYS A 10 0.170 14.564 13.581 1.00 0.00 C ATOM 134 O LYS A 10 -0.569 13.796 14.197 1.00 0.00 O ATOM 135 CB LYS A 10 -0.542 14.645 11.184 1.00 0.00 C ATOM 136 CG LYS A 10 -1.875 14.005 11.527 1.00 0.00 C ATOM 137 CD LYS A 10 -2.695 13.723 10.279 1.00 0.00 C ATOM 138 CE LYS A 10 -4.127 13.346 10.626 1.00 0.00 C ATOM 139 NZ LYS A 10 -4.398 11.904 10.372 1.00 0.00 N ATOM 0 H LYS A 10 0.168 12.209 12.200 1.00 0.00 H new ATOM 0 HA LYS A 10 1.472 14.855 11.911 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.658 15.729 11.185 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.259 14.356 10.172 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.704 13.075 12.069 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.436 14.663 12.191 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.695 14.603 9.636 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.232 12.915 9.713 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.318 13.572 11.675 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.815 13.954 10.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.384 11.687 10.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.240 11.693 9.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.759 11.323 10.952 1.00 0.00 H new ATOM 153 N SER A 11 0.647 15.687 14.108 1.00 0.00 N ATOM 154 CA SER A 11 0.325 16.088 15.472 1.00 0.00 C ATOM 155 C SER A 11 0.332 17.608 15.608 1.00 0.00 C ATOM 156 O SER A 11 1.087 18.299 14.925 1.00 0.00 O ATOM 157 CB SER A 11 1.323 15.473 16.456 1.00 0.00 C ATOM 158 OG SER A 11 0.703 14.481 17.256 1.00 0.00 O ATOM 0 H SER A 11 1.258 16.335 13.611 1.00 0.00 H new ATOM 0 HA SER A 11 -0.676 15.724 15.704 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.156 15.034 15.907 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.737 16.253 17.094 1.00 0.00 H new ATOM 0 HG SER A 11 1.361 14.102 17.875 1.00 0.00 H new ATOM 164 N ARG A 12 -0.515 18.120 16.495 1.00 0.00 N ATOM 165 CA ARG A 12 -0.608 19.558 16.720 1.00 0.00 C ATOM 166 C ARG A 12 0.335 19.995 17.837 1.00 0.00 C ATOM 167 O ARG A 12 0.516 19.283 18.825 1.00 0.00 O ATOM 168 CB ARG A 12 -2.045 19.949 17.069 1.00 0.00 C ATOM 169 CG ARG A 12 -2.511 19.419 18.415 1.00 0.00 C ATOM 170 CD ARG A 12 -3.864 19.995 18.803 1.00 0.00 C ATOM 171 NE ARG A 12 -4.784 18.963 19.273 1.00 0.00 N ATOM 172 CZ ARG A 12 -6.095 19.144 19.388 1.00 0.00 C ATOM 173 NH1 ARG A 12 -6.637 20.311 19.068 1.00 0.00 N ATOM 174 NH2 ARG A 12 -6.866 18.157 19.824 1.00 0.00 N ATOM 0 H ARG A 12 -1.146 17.561 17.069 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.314 20.064 15.801 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.127 21.036 17.068 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.713 19.578 16.291 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.575 18.332 18.377 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.775 19.668 19.180 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.729 20.743 19.584 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.300 20.506 17.945 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.399 18.053 19.527 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.047 21.072 18.733 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.644 20.447 19.157 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.452 17.258 20.071 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -7.873 18.297 19.912 1.00 0.00 H new ATOM 188 N SER A 13 0.933 21.171 17.673 1.00 0.00 N ATOM 189 CA SER A 13 1.861 21.702 18.665 1.00 0.00 C ATOM 190 C SER A 13 1.111 22.442 19.769 1.00 0.00 C ATOM 191 O SER A 13 1.629 22.628 20.870 1.00 0.00 O ATOM 192 CB SER A 13 2.870 22.640 18.000 1.00 0.00 C ATOM 193 OG SER A 13 4.198 22.191 18.208 1.00 0.00 O ATOM 0 H SER A 13 0.791 21.774 16.863 1.00 0.00 H new ATOM 0 HA SER A 13 2.396 20.864 19.112 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.666 22.699 16.931 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.756 23.646 18.403 1.00 0.00 H new ATOM 0 HG SER A 13 4.824 22.806 17.772 1.00 0.00 H new ATOM 199 N HIS A 14 -0.113 22.862 19.465 1.00 0.00 N ATOM 200 CA HIS A 14 -0.936 23.582 20.430 1.00 0.00 C ATOM 201 C HIS A 14 -0.278 24.899 20.830 1.00 0.00 C ATOM 202 O HIS A 14 -0.634 25.498 21.844 1.00 0.00 O ATOM 203 CB HIS A 14 -1.175 22.720 21.671 1.00 0.00 C ATOM 204 CG HIS A 14 -2.622 22.576 22.030 1.00 0.00 C ATOM 205 ND1 HIS A 14 -3.529 23.610 21.932 1.00 0.00 N ATOM 206 CD2 HIS A 14 -3.318 21.509 22.487 1.00 0.00 C ATOM 207 CE1 HIS A 14 -4.720 23.187 22.315 1.00 0.00 C ATOM 208 NE2 HIS A 14 -4.619 21.914 22.656 1.00 0.00 N ATOM 0 H HIS A 14 -0.557 22.716 18.558 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.894 23.803 19.960 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -0.750 21.730 21.503 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -0.641 23.157 22.515 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.924 20.523 22.682 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.622 23.780 22.345 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.384 21.328 22.990 1.00 0.00 H new ATOM 216 N GLU A 15 0.684 25.342 20.027 1.00 0.00 N ATOM 217 CA GLU A 15 1.392 26.587 20.299 1.00 0.00 C ATOM 218 C GLU A 15 1.492 27.443 19.039 1.00 0.00 C ATOM 219 O GLU A 15 1.170 28.631 19.056 1.00 0.00 O ATOM 220 CB GLU A 15 2.793 26.295 20.842 1.00 0.00 C ATOM 221 CG GLU A 15 3.155 27.121 22.065 1.00 0.00 C ATOM 222 CD GLU A 15 3.956 26.333 23.084 1.00 0.00 C ATOM 223 OE1 GLU A 15 3.389 25.403 23.694 1.00 0.00 O ATOM 224 OE2 GLU A 15 5.150 26.648 23.271 1.00 0.00 O ATOM 0 H GLU A 15 0.991 24.858 19.183 1.00 0.00 H new ATOM 0 HA GLU A 15 0.827 27.140 21.049 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.863 25.237 21.095 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.525 26.484 20.057 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.729 27.993 21.753 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.242 27.491 22.533 1.00 0.00 H new ATOM 231 N TYR A 16 1.940 26.831 17.949 1.00 0.00 N ATOM 232 CA TYR A 16 2.085 27.536 16.681 1.00 0.00 C ATOM 233 C TYR A 16 1.037 27.070 15.676 1.00 0.00 C ATOM 234 O TYR A 16 1.316 26.943 14.483 1.00 0.00 O ATOM 235 CB TYR A 16 3.487 27.319 16.110 1.00 0.00 C ATOM 236 CG TYR A 16 4.006 28.494 15.314 1.00 0.00 C ATOM 237 CD1 TYR A 16 3.750 28.603 13.952 1.00 0.00 C ATOM 238 CD2 TYR A 16 4.750 29.497 15.922 1.00 0.00 C ATOM 239 CE1 TYR A 16 4.222 29.676 13.220 1.00 0.00 C ATOM 240 CE2 TYR A 16 5.226 30.574 15.199 1.00 0.00 C ATOM 241 CZ TYR A 16 4.959 30.658 13.848 1.00 0.00 C ATOM 242 OH TYR A 16 5.430 31.729 13.123 1.00 0.00 O ATOM 0 H TYR A 16 2.209 25.848 17.918 1.00 0.00 H new ATOM 0 HA TYR A 16 1.936 28.600 16.867 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.176 27.114 16.929 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.477 26.435 15.472 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.172 27.836 13.457 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.960 29.434 16.979 1.00 0.00 H new ATOM 0 HE1 TYR A 16 4.015 29.745 12.162 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.803 31.345 15.688 1.00 0.00 H new ATOM 0 HH TYR A 16 5.929 32.330 13.714 1.00 0.00 H new ATOM 252 N LYS A 17 -0.172 26.817 16.165 1.00 0.00 N ATOM 253 CA LYS A 17 -1.266 26.367 15.312 1.00 0.00 C ATOM 254 C LYS A 17 -2.437 27.343 15.369 1.00 0.00 C ATOM 255 O LYS A 17 -3.552 26.969 15.730 1.00 0.00 O ATOM 256 CB LYS A 17 -1.729 24.972 15.735 1.00 0.00 C ATOM 257 CG LYS A 17 -1.518 24.682 17.211 1.00 0.00 C ATOM 258 CD LYS A 17 -2.301 25.647 18.086 1.00 0.00 C ATOM 259 CE LYS A 17 -3.786 25.318 18.089 1.00 0.00 C ATOM 260 NZ LYS A 17 -4.622 26.527 18.326 1.00 0.00 N ATOM 0 H LYS A 17 -0.420 26.916 17.150 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.900 26.326 14.286 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.788 24.863 15.500 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.193 24.227 15.147 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.826 23.659 17.430 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.457 24.753 17.449 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.917 25.609 19.105 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.154 26.666 17.728 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.060 24.868 17.135 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.992 24.577 18.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.611 26.242 18.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.277 27.027 19.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.562 27.158 17.501 1.00 0.00 H new ATOM 315 N ILE A 21 -0.281 30.654 7.168 1.00 0.00 N ATOM 316 CA ILE A 21 -0.503 30.895 5.748 1.00 0.00 C ATOM 317 C ILE A 21 0.698 30.451 4.920 1.00 0.00 C ATOM 318 O ILE A 21 0.747 30.674 3.711 1.00 0.00 O ATOM 319 CB ILE A 21 -0.785 32.383 5.467 1.00 0.00 C ATOM 320 CG1 ILE A 21 -1.745 32.949 6.514 1.00 0.00 C ATOM 321 CG2 ILE A 21 -1.356 32.558 4.067 1.00 0.00 C ATOM 322 CD1 ILE A 21 -3.056 32.199 6.602 1.00 0.00 C ATOM 0 HA ILE A 21 -1.375 30.308 5.461 1.00 0.00 H new ATOM 0 HB ILE A 21 0.154 32.934 5.527 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.259 32.929 7.489 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.949 33.994 6.281 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.550 33.615 3.883 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.640 32.187 3.333 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.287 31.998 3.981 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.686 32.656 7.365 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -3.564 32.240 5.639 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.863 31.159 6.866 1.00 0.00 H new ATOM 334 N GLN A 22 1.664 29.821 5.581 1.00 0.00 N ATOM 335 CA GLN A 22 2.866 29.345 4.905 1.00 0.00 C ATOM 336 C GLN A 22 3.244 27.949 5.387 1.00 0.00 C ATOM 337 O GLN A 22 3.601 27.758 6.550 1.00 0.00 O ATOM 338 CB GLN A 22 4.027 30.312 5.143 1.00 0.00 C ATOM 339 CG GLN A 22 3.819 31.680 4.514 1.00 0.00 C ATOM 340 CD GLN A 22 3.453 32.741 5.532 1.00 0.00 C ATOM 341 OE1 GLN A 22 3.940 32.727 6.663 1.00 0.00 O ATOM 342 NE2 GLN A 22 2.590 33.670 5.137 1.00 0.00 N ATOM 0 H GLN A 22 1.638 29.628 6.582 1.00 0.00 H new ATOM 0 HA GLN A 22 2.657 29.296 3.836 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.173 30.433 6.216 1.00 0.00 H new ATOM 0 HB3 GLN A 22 4.942 29.873 4.744 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.729 31.979 3.995 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.031 31.615 3.764 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.211 33.644 4.191 1.00 0.00 H new ATOM 0 HE22 GLN A 22 2.307 34.409 5.780 1.00 0.00 H new ATOM 351 N ASP A 23 3.163 26.975 4.487 1.00 0.00 N ATOM 352 CA ASP A 23 3.498 25.596 4.820 1.00 0.00 C ATOM 353 C ASP A 23 4.934 25.491 5.324 1.00 0.00 C ATOM 354 O ASP A 23 5.208 24.808 6.310 1.00 0.00 O ATOM 355 CB ASP A 23 3.305 24.693 3.601 1.00 0.00 C ATOM 356 CG ASP A 23 4.115 25.154 2.405 1.00 0.00 C ATOM 357 OD1 ASP A 23 5.304 24.783 2.315 1.00 0.00 O ATOM 358 OD2 ASP A 23 3.559 25.885 1.559 1.00 0.00 O ATOM 0 H ASP A 23 2.868 27.115 3.521 1.00 0.00 H new ATOM 0 HA ASP A 23 2.829 25.268 5.615 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.591 23.673 3.859 1.00 0.00 H new ATOM 0 HB3 ASP A 23 2.249 24.669 3.333 1.00 0.00 H new ATOM 363 N MET A 24 5.847 26.173 4.639 1.00 0.00 N ATOM 364 CA MET A 24 7.255 26.156 5.017 1.00 0.00 C ATOM 365 C MET A 24 7.439 26.647 6.449 1.00 0.00 C ATOM 366 O MET A 24 8.133 26.017 7.247 1.00 0.00 O ATOM 367 CB MET A 24 8.073 27.024 4.059 1.00 0.00 C ATOM 368 CG MET A 24 9.061 26.235 3.216 1.00 0.00 C ATOM 369 SD MET A 24 10.407 27.255 2.585 1.00 0.00 S ATOM 370 CE MET A 24 10.789 26.405 1.056 1.00 0.00 C ATOM 0 H MET A 24 5.637 26.744 3.820 1.00 0.00 H new ATOM 0 HA MET A 24 7.609 25.127 4.956 1.00 0.00 H new ATOM 0 HB2 MET A 24 7.393 27.562 3.398 1.00 0.00 H new ATOM 0 HB3 MET A 24 8.617 27.773 4.635 1.00 0.00 H new ATOM 0 HG2 MET A 24 9.475 25.423 3.814 1.00 0.00 H new ATOM 0 HG3 MET A 24 8.534 25.778 2.379 1.00 0.00 H new ATOM 0 HE1 MET A 24 11.606 26.919 0.548 1.00 0.00 H new ATOM 0 HE2 MET A 24 11.085 25.379 1.274 1.00 0.00 H new ATOM 0 HE3 MET A 24 9.909 26.399 0.413 1.00 0.00 H new ATOM 380 N ASP A 25 6.814 27.775 6.768 1.00 0.00 N ATOM 381 CA ASP A 25 6.908 28.350 8.105 1.00 0.00 C ATOM 382 C ASP A 25 6.375 27.379 9.153 1.00 0.00 C ATOM 383 O ASP A 25 7.032 27.115 10.161 1.00 0.00 O ATOM 384 CB ASP A 25 6.134 29.668 8.172 1.00 0.00 C ATOM 385 CG ASP A 25 6.884 30.814 7.522 1.00 0.00 C ATOM 386 OD1 ASP A 25 7.939 30.558 6.904 1.00 0.00 O ATOM 387 OD2 ASP A 25 6.415 31.966 7.630 1.00 0.00 O ATOM 0 H ASP A 25 6.237 28.310 6.119 1.00 0.00 H new ATOM 0 HA ASP A 25 7.959 28.544 8.317 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.169 29.544 7.681 1.00 0.00 H new ATOM 0 HB3 ASP A 25 5.932 29.915 9.214 1.00 0.00 H new ATOM 392 N CYS A 26 5.181 26.850 8.910 1.00 0.00 N ATOM 393 CA CYS A 26 4.558 25.909 9.832 1.00 0.00 C ATOM 394 C CYS A 26 5.476 24.720 10.100 1.00 0.00 C ATOM 395 O CYS A 26 5.436 24.120 11.173 1.00 0.00 O ATOM 396 CB CYS A 26 3.222 25.419 9.270 1.00 0.00 C ATOM 397 SG CYS A 26 1.961 26.724 9.104 1.00 0.00 S ATOM 0 H CYS A 26 4.625 27.058 8.081 1.00 0.00 H new ATOM 0 HA CYS A 26 4.380 26.428 10.774 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.395 24.969 8.292 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.833 24.634 9.918 1.00 0.00 H new ATOM 402 N ASN A 27 6.304 24.387 9.115 1.00 0.00 N ATOM 403 CA ASN A 27 7.233 23.270 9.243 1.00 0.00 C ATOM 404 C ASN A 27 8.343 23.596 10.238 1.00 0.00 C ATOM 405 O ASN A 27 8.593 22.839 11.175 1.00 0.00 O ATOM 406 CB ASN A 27 7.839 22.924 7.881 1.00 0.00 C ATOM 407 CG ASN A 27 8.634 21.633 7.913 1.00 0.00 C ATOM 408 OD1 ASN A 27 8.098 20.555 7.655 1.00 0.00 O ATOM 409 ND2 ASN A 27 9.919 21.737 8.230 1.00 0.00 N ATOM 0 H ASN A 27 6.351 24.874 8.220 1.00 0.00 H new ATOM 0 HA ASN A 27 6.677 22.409 9.615 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.042 22.838 7.143 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.487 23.739 7.557 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.504 20.902 8.267 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.321 22.651 8.436 1.00 0.00 H new ATOM 416 N ALA A 28 9.005 24.729 10.026 1.00 0.00 N ATOM 417 CA ALA A 28 10.086 25.158 10.905 1.00 0.00 C ATOM 418 C ALA A 28 9.570 25.445 12.311 1.00 0.00 C ATOM 419 O ALA A 28 10.282 25.249 13.295 1.00 0.00 O ATOM 420 CB ALA A 28 10.775 26.388 10.332 1.00 0.00 C ATOM 0 H ALA A 28 8.812 25.366 9.253 1.00 0.00 H new ATOM 0 HA ALA A 28 10.811 24.347 10.971 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.580 26.698 10.998 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.187 26.151 9.351 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.052 27.198 10.235 1.00 0.00 H new ATOM 426 N ALA A 29 8.328 25.910 12.396 1.00 0.00 N ATOM 427 CA ALA A 29 7.716 26.222 13.682 1.00 0.00 C ATOM 428 C ALA A 29 7.674 24.993 14.583 1.00 0.00 C ATOM 429 O ALA A 29 7.988 25.070 15.771 1.00 0.00 O ATOM 430 CB ALA A 29 6.315 26.778 13.479 1.00 0.00 C ATOM 0 H ALA A 29 7.726 26.079 11.590 1.00 0.00 H new ATOM 0 HA ALA A 29 8.328 26.979 14.173 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.870 27.006 14.448 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.368 27.687 12.880 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.702 26.039 12.963 1.00 0.00 H new ATOM 436 N CYS A 30 7.283 23.859 14.011 1.00 0.00 N ATOM 437 CA CYS A 30 7.198 22.612 14.762 1.00 0.00 C ATOM 438 C CYS A 30 8.588 22.108 15.138 1.00 0.00 C ATOM 439 O CYS A 30 8.898 21.930 16.317 1.00 0.00 O ATOM 440 CB CYS A 30 6.462 21.549 13.945 1.00 0.00 C ATOM 441 SG CYS A 30 4.827 22.077 13.339 1.00 0.00 S ATOM 0 H CYS A 30 7.020 23.778 13.029 1.00 0.00 H new ATOM 0 HA CYS A 30 6.641 22.806 15.678 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.080 21.269 13.092 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.340 20.656 14.557 1.00 0.00 H new ATOM 446 N VAL A 31 9.422 21.880 14.129 1.00 0.00 N ATOM 447 CA VAL A 31 10.780 21.398 14.353 1.00 0.00 C ATOM 448 C VAL A 31 11.537 22.313 15.309 1.00 0.00 C ATOM 449 O VAL A 31 12.506 21.898 15.946 1.00 0.00 O ATOM 450 CB VAL A 31 11.564 21.294 13.031 1.00 0.00 C ATOM 451 CG1 VAL A 31 11.294 19.959 12.354 1.00 0.00 C ATOM 452 CG2 VAL A 31 11.208 22.450 12.109 1.00 0.00 C ATOM 0 H VAL A 31 9.181 22.021 13.148 1.00 0.00 H new ATOM 0 HA VAL A 31 10.695 20.405 14.795 1.00 0.00 H new ATOM 0 HB VAL A 31 12.629 21.352 13.255 1.00 0.00 H new ATOM 0 HG11 VAL A 31 11.856 19.904 11.422 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.603 19.148 13.013 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.229 19.868 12.141 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.771 22.361 11.180 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.140 22.426 11.890 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.457 23.393 12.595 1.00 0.00 H new ATOM 462 N LYS A 32 11.089 23.560 15.406 1.00 0.00 N ATOM 463 CA LYS A 32 11.722 24.535 16.286 1.00 0.00 C ATOM 464 C LYS A 32 10.994 24.612 17.625 1.00 0.00 C ATOM 465 O LYS A 32 11.555 25.069 18.620 1.00 0.00 O ATOM 466 CB LYS A 32 11.741 25.914 15.623 1.00 0.00 C ATOM 467 CG LYS A 32 12.657 26.908 16.315 1.00 0.00 C ATOM 468 CD LYS A 32 13.920 27.159 15.507 1.00 0.00 C ATOM 469 CE LYS A 32 13.879 28.513 14.815 1.00 0.00 C ATOM 470 NZ LYS A 32 15.220 29.159 14.782 1.00 0.00 N ATOM 0 H LYS A 32 10.289 23.920 14.885 1.00 0.00 H new ATOM 0 HA LYS A 32 12.747 24.212 16.468 1.00 0.00 H new ATOM 0 HB2 LYS A 32 12.055 25.805 14.585 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.728 26.315 15.609 1.00 0.00 H new ATOM 0 HG2 LYS A 32 12.127 27.849 16.465 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.924 26.531 17.302 1.00 0.00 H new ATOM 0 HD2 LYS A 32 14.789 27.111 16.164 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.039 26.372 14.762 1.00 0.00 H new ATOM 0 HE2 LYS A 32 13.510 28.390 13.797 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.175 29.164 15.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 15.150 30.079 14.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 15.561 29.300 15.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 15.886 28.550 14.266 1.00 0.00 H new ATOM 484 N GLU A 33 9.743 24.162 17.641 1.00 0.00 N ATOM 485 CA GLU A 33 8.941 24.181 18.858 1.00 0.00 C ATOM 486 C GLU A 33 9.407 23.104 19.834 1.00 0.00 C ATOM 487 O GLU A 33 9.534 23.351 21.033 1.00 0.00 O ATOM 488 CB GLU A 33 7.462 23.975 18.523 1.00 0.00 C ATOM 489 CG GLU A 33 6.659 25.265 18.497 1.00 0.00 C ATOM 490 CD GLU A 33 6.344 25.785 19.887 1.00 0.00 C ATOM 491 OE1 GLU A 33 5.563 25.126 20.604 1.00 0.00 O ATOM 492 OE2 GLU A 33 6.881 26.851 20.256 1.00 0.00 O ATOM 0 H GLU A 33 9.264 23.780 16.825 1.00 0.00 H new ATOM 0 HA GLU A 33 9.068 25.155 19.331 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.383 23.488 17.551 1.00 0.00 H new ATOM 0 HB3 GLU A 33 7.023 23.298 19.256 1.00 0.00 H new ATOM 0 HG2 GLU A 33 7.215 26.024 17.947 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.728 25.098 17.956 1.00 0.00 H new ATOM 499 N SER A 34 9.660 21.909 19.310 1.00 0.00 N ATOM 500 CA SER A 34 10.107 20.792 20.135 1.00 0.00 C ATOM 501 C SER A 34 11.229 20.022 19.444 1.00 0.00 C ATOM 502 O SER A 34 11.765 20.464 18.428 1.00 0.00 O ATOM 503 CB SER A 34 8.938 19.853 20.436 1.00 0.00 C ATOM 504 OG SER A 34 8.848 19.581 21.824 1.00 0.00 O ATOM 0 H SER A 34 9.563 21.689 18.319 1.00 0.00 H new ATOM 0 HA SER A 34 10.490 21.195 21.073 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.008 20.302 20.089 1.00 0.00 H new ATOM 0 HB3 SER A 34 9.066 18.920 19.887 1.00 0.00 H new ATOM 0 HG SER A 34 8.092 18.980 21.991 1.00 0.00 H new ATOM 510 N GLU A 35 11.577 18.867 20.003 1.00 0.00 N ATOM 511 CA GLU A 35 12.635 18.036 19.441 1.00 0.00 C ATOM 512 C GLU A 35 12.099 16.658 19.060 1.00 0.00 C ATOM 513 O GLU A 35 12.831 15.668 19.083 1.00 0.00 O ATOM 514 CB GLU A 35 13.784 17.890 20.441 1.00 0.00 C ATOM 515 CG GLU A 35 13.322 17.647 21.868 1.00 0.00 C ATOM 516 CD GLU A 35 14.470 17.643 22.859 1.00 0.00 C ATOM 517 OE1 GLU A 35 15.257 16.674 22.853 1.00 0.00 O ATOM 518 OE2 GLU A 35 14.580 18.610 23.642 1.00 0.00 O ATOM 0 H GLU A 35 11.142 18.486 20.843 1.00 0.00 H new ATOM 0 HA GLU A 35 13.007 18.524 18.540 1.00 0.00 H new ATOM 0 HB2 GLU A 35 14.423 17.064 20.129 1.00 0.00 H new ATOM 0 HB3 GLU A 35 14.394 18.793 20.414 1.00 0.00 H new ATOM 0 HG2 GLU A 35 12.605 18.418 22.150 1.00 0.00 H new ATOM 0 HG3 GLU A 35 12.799 16.692 21.919 1.00 0.00 H new ATOM 525 N SER A 36 10.818 16.604 18.711 1.00 0.00 N ATOM 526 CA SER A 36 10.183 15.348 18.329 1.00 0.00 C ATOM 527 C SER A 36 9.606 15.438 16.920 1.00 0.00 C ATOM 528 O SER A 36 9.587 14.453 16.181 1.00 0.00 O ATOM 529 CB SER A 36 9.077 14.989 19.323 1.00 0.00 C ATOM 530 OG SER A 36 9.256 13.680 19.835 1.00 0.00 O ATOM 0 H SER A 36 10.200 17.415 18.685 1.00 0.00 H new ATOM 0 HA SER A 36 10.942 14.566 18.343 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.074 15.706 20.144 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.106 15.062 18.833 1.00 0.00 H new ATOM 0 HG SER A 36 8.895 13.632 20.745 1.00 0.00 H new ATOM 536 N TYR A 37 9.137 16.625 16.554 1.00 0.00 N ATOM 537 CA TYR A 37 8.557 16.844 15.234 1.00 0.00 C ATOM 538 C TYR A 37 9.644 17.119 14.200 1.00 0.00 C ATOM 539 O TYR A 37 10.443 18.045 14.351 1.00 0.00 O ATOM 540 CB TYR A 37 7.570 18.012 15.275 1.00 0.00 C ATOM 541 CG TYR A 37 6.386 17.772 16.184 1.00 0.00 C ATOM 542 CD1 TYR A 37 5.579 16.653 16.026 1.00 0.00 C ATOM 543 CD2 TYR A 37 6.075 18.665 17.203 1.00 0.00 C ATOM 544 CE1 TYR A 37 4.496 16.430 16.855 1.00 0.00 C ATOM 545 CE2 TYR A 37 4.995 18.450 18.037 1.00 0.00 C ATOM 546 CZ TYR A 37 4.208 17.332 17.858 1.00 0.00 C ATOM 547 OH TYR A 37 3.131 17.113 18.686 1.00 0.00 O ATOM 0 H TYR A 37 9.147 17.451 17.153 1.00 0.00 H new ATOM 0 HA TYR A 37 8.026 15.938 14.944 1.00 0.00 H new ATOM 0 HB2 TYR A 37 8.095 18.909 15.605 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.209 18.207 14.265 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.802 15.945 15.242 1.00 0.00 H new ATOM 0 HD2 TYR A 37 6.689 19.542 17.345 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.879 15.554 16.718 1.00 0.00 H new ATOM 0 HE2 TYR A 37 4.768 19.153 18.825 1.00 0.00 H new ATOM 0 HH TYR A 37 2.989 16.149 18.790 1.00 0.00 H new ATOM 557 N THR A 38 9.670 16.308 13.147 1.00 0.00 N ATOM 558 CA THR A 38 10.658 16.461 12.087 1.00 0.00 C ATOM 559 C THR A 38 10.023 17.022 10.820 1.00 0.00 C ATOM 560 O THR A 38 10.481 16.749 9.711 1.00 0.00 O ATOM 561 CB THR A 38 11.340 15.121 11.756 1.00 0.00 C ATOM 562 OG1 THR A 38 10.559 14.397 10.799 1.00 0.00 O ATOM 563 CG2 THR A 38 11.519 14.280 13.012 1.00 0.00 C ATOM 0 H THR A 38 9.017 15.537 13.006 1.00 0.00 H new ATOM 0 HA THR A 38 11.409 17.161 12.454 1.00 0.00 H new ATOM 0 HB THR A 38 12.323 15.333 11.336 1.00 0.00 H new ATOM 0 HG1 THR A 38 10.603 14.850 9.931 1.00 0.00 H new ATOM 0 HG21 THR A 38 12.003 13.338 12.753 1.00 0.00 H new ATOM 0 HG22 THR A 38 12.138 14.821 13.727 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.544 14.077 13.456 1.00 0.00 H new ATOM 571 N GLY A 39 8.964 17.808 10.991 1.00 0.00 N ATOM 572 CA GLY A 39 8.283 18.395 9.852 1.00 0.00 C ATOM 573 C GLY A 39 6.961 19.030 10.231 1.00 0.00 C ATOM 574 O GLY A 39 6.647 19.169 11.413 1.00 0.00 O ATOM 0 H GLY A 39 8.566 18.049 11.899 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.926 19.148 9.396 1.00 0.00 H new ATOM 0 HA3 GLY A 39 8.110 17.625 9.100 1.00 0.00 H new ATOM 578 N GLY A 40 6.183 19.419 9.225 1.00 0.00 N ATOM 579 CA GLY A 40 4.896 20.041 9.480 1.00 0.00 C ATOM 580 C GLY A 40 4.428 20.900 8.322 1.00 0.00 C ATOM 581 O GLY A 40 5.240 21.483 7.605 1.00 0.00 O ATOM 0 H GLY A 40 6.421 19.315 8.239 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.154 19.267 9.677 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.964 20.654 10.379 1.00 0.00 H new ATOM 585 N PHE A 41 3.114 20.977 8.138 1.00 0.00 N ATOM 586 CA PHE A 41 2.539 21.769 7.058 1.00 0.00 C ATOM 587 C PHE A 41 1.386 22.629 7.568 1.00 0.00 C ATOM 588 O PHE A 41 0.812 22.356 8.622 1.00 0.00 O ATOM 589 CB PHE A 41 2.048 20.855 5.933 1.00 0.00 C ATOM 590 CG PHE A 41 3.050 20.673 4.828 1.00 0.00 C ATOM 591 CD1 PHE A 41 4.248 20.016 5.063 1.00 0.00 C ATOM 592 CD2 PHE A 41 2.794 21.158 3.556 1.00 0.00 C ATOM 593 CE1 PHE A 41 5.172 19.848 4.049 1.00 0.00 C ATOM 594 CE2 PHE A 41 3.714 20.992 2.538 1.00 0.00 C ATOM 595 CZ PHE A 41 4.904 20.336 2.784 1.00 0.00 C ATOM 0 H PHE A 41 2.428 20.500 8.723 1.00 0.00 H new ATOM 0 HA PHE A 41 3.317 22.427 6.670 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.799 19.880 6.351 1.00 0.00 H new ATOM 0 HB3 PHE A 41 1.129 21.267 5.515 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.462 19.631 6.049 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.865 21.672 3.357 1.00 0.00 H new ATOM 0 HE1 PHE A 41 6.102 19.336 4.245 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.502 21.375 1.551 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.624 20.205 1.990 1.00 0.00 H new ATOM 605 N CYS A 42 1.054 23.670 6.812 1.00 0.00 N ATOM 606 CA CYS A 42 -0.028 24.573 7.186 1.00 0.00 C ATOM 607 C CYS A 42 -1.219 24.413 6.245 1.00 0.00 C ATOM 608 O CYS A 42 -1.051 24.217 5.042 1.00 0.00 O ATOM 609 CB CYS A 42 0.460 26.023 7.168 1.00 0.00 C ATOM 610 SG CYS A 42 1.148 26.596 8.754 1.00 0.00 S ATOM 0 H CYS A 42 1.519 23.909 5.936 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.348 24.318 8.196 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.221 26.129 6.395 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.371 26.671 6.889 1.00 0.00 H new ATOM 615 N ASN A 43 -2.422 24.499 6.803 1.00 0.00 N ATOM 616 CA ASN A 43 -3.642 24.364 6.014 1.00 0.00 C ATOM 617 C ASN A 43 -4.717 25.329 6.505 1.00 0.00 C ATOM 618 O ASN A 43 -4.907 25.503 7.708 1.00 0.00 O ATOM 619 CB ASN A 43 -4.162 22.927 6.083 1.00 0.00 C ATOM 620 CG ASN A 43 -4.280 22.289 4.712 1.00 0.00 C ATOM 621 OD1 ASN A 43 -3.278 21.934 4.092 1.00 0.00 O ATOM 622 ND2 ASN A 43 -5.510 22.141 4.233 1.00 0.00 N ATOM 0 H ASN A 43 -2.579 24.661 7.798 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.404 24.609 4.979 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.492 22.330 6.702 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -5.137 22.919 6.570 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -5.653 21.718 3.316 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -6.312 22.450 4.782 1.00 0.00 H new ATOM 629 N GLY A 44 -5.417 25.955 5.564 1.00 0.00 N ATOM 630 CA GLY A 44 -6.465 26.894 5.920 1.00 0.00 C ATOM 631 C GLY A 44 -7.840 26.257 5.920 1.00 0.00 C ATOM 632 O GLY A 44 -8.359 25.886 4.867 1.00 0.00 O ATOM 0 H GLY A 44 -5.277 25.829 4.562 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.259 27.306 6.908 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.455 27.728 5.218 1.00 0.00 H new ATOM 636 N ARG A 45 -8.431 26.127 7.103 1.00 0.00 N ATOM 637 CA ARG A 45 -9.753 25.527 7.235 1.00 0.00 C ATOM 638 C ARG A 45 -10.580 26.262 8.286 1.00 0.00 C ATOM 639 O ARG A 45 -10.056 27.000 9.120 1.00 0.00 O ATOM 640 CB ARG A 45 -9.630 24.049 7.610 1.00 0.00 C ATOM 641 CG ARG A 45 -9.592 23.118 6.409 1.00 0.00 C ATOM 642 CD ARG A 45 -9.500 21.661 6.836 1.00 0.00 C ATOM 643 NE ARG A 45 -10.402 20.808 6.068 1.00 0.00 N ATOM 644 CZ ARG A 45 -10.332 19.481 6.062 1.00 0.00 C ATOM 645 NH1 ARG A 45 -9.407 18.860 6.780 1.00 0.00 N ATOM 646 NH2 ARG A 45 -11.189 18.774 5.337 1.00 0.00 N ATOM 0 H ARG A 45 -8.015 26.429 7.984 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.261 25.610 6.274 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -8.724 23.906 8.199 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -10.471 23.773 8.247 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -10.487 23.265 5.805 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -8.738 23.369 5.780 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -8.475 21.311 6.711 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -9.738 21.578 7.896 1.00 0.00 H new ATOM 0 HE ARG A 45 -11.126 21.255 5.505 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -8.747 19.401 7.339 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -9.355 17.841 6.774 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -11.902 19.249 4.784 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -11.135 17.755 5.333 1.00 0.00 H new ATOM 660 N PRO A 46 -11.905 26.057 8.245 1.00 0.00 N ATOM 661 CA PRO A 46 -12.834 26.691 9.186 1.00 0.00 C ATOM 662 C PRO A 46 -12.693 26.139 10.600 1.00 0.00 C ATOM 663 O PRO A 46 -12.403 24.960 10.806 1.00 0.00 O ATOM 664 CB PRO A 46 -14.210 26.346 8.612 1.00 0.00 C ATOM 665 CG PRO A 46 -13.994 25.096 7.832 1.00 0.00 C ATOM 666 CD PRO A 46 -12.599 25.190 7.278 1.00 0.00 C ATOM 0 HA PRO A 46 -12.652 27.762 9.280 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -14.943 26.196 9.405 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -14.586 27.148 7.977 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -14.104 24.216 8.466 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.727 25.004 7.030 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -12.128 24.210 7.207 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -12.593 25.620 6.276 1.00 0.00 H new ATOM 674 N PRO A 47 -12.903 27.008 11.600 1.00 0.00 N ATOM 675 CA PRO A 47 -13.248 28.414 11.367 1.00 0.00 C ATOM 676 C PRO A 47 -12.082 29.209 10.789 1.00 0.00 C ATOM 677 O PRO A 47 -12.234 29.918 9.794 1.00 0.00 O ATOM 678 CB PRO A 47 -13.605 28.928 12.764 1.00 0.00 C ATOM 679 CG PRO A 47 -12.862 28.036 13.697 1.00 0.00 C ATOM 680 CD PRO A 47 -12.819 26.687 13.034 1.00 0.00 C ATOM 0 HA PRO A 47 -14.053 28.521 10.640 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -13.308 29.969 12.891 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -14.679 28.879 12.941 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -11.856 28.413 13.879 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -13.362 27.980 14.664 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -11.900 26.151 13.273 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -13.648 26.056 13.354 1.00 0.00 H new ATOM 688 N PHE A 48 -10.918 29.086 11.418 1.00 0.00 N ATOM 689 CA PHE A 48 -9.726 29.794 10.966 1.00 0.00 C ATOM 690 C PHE A 48 -8.614 28.812 10.607 1.00 0.00 C ATOM 691 O PHE A 48 -8.617 27.663 11.049 1.00 0.00 O ATOM 692 CB PHE A 48 -9.239 30.759 12.049 1.00 0.00 C ATOM 693 CG PHE A 48 -9.595 32.193 11.777 1.00 0.00 C ATOM 694 CD1 PHE A 48 -10.859 32.533 11.322 1.00 0.00 C ATOM 695 CD2 PHE A 48 -8.666 33.201 11.977 1.00 0.00 C ATOM 696 CE1 PHE A 48 -11.188 33.851 11.071 1.00 0.00 C ATOM 697 CE2 PHE A 48 -8.990 34.521 11.728 1.00 0.00 C ATOM 698 CZ PHE A 48 -10.253 34.847 11.275 1.00 0.00 C ATOM 0 H PHE A 48 -10.775 28.503 12.242 1.00 0.00 H new ATOM 0 HA PHE A 48 -9.988 30.362 10.073 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -9.665 30.462 13.007 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -8.156 30.673 12.141 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -11.595 31.759 11.162 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -7.677 32.952 12.332 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -12.176 34.103 10.715 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -8.256 35.297 11.888 1.00 0.00 H new ATOM 0 HZ PHE A 48 -10.509 35.878 11.081 1.00 0.00 H new ATOM 708 N LYS A 49 -7.664 29.273 9.800 1.00 0.00 N ATOM 709 CA LYS A 49 -6.545 28.439 9.380 1.00 0.00 C ATOM 710 C LYS A 49 -5.780 27.907 10.588 1.00 0.00 C ATOM 711 O LYS A 49 -5.825 28.493 11.669 1.00 0.00 O ATOM 712 CB LYS A 49 -5.601 29.233 8.475 1.00 0.00 C ATOM 713 CG LYS A 49 -4.581 30.062 9.237 1.00 0.00 C ATOM 714 CD LYS A 49 -5.254 31.109 10.109 1.00 0.00 C ATOM 715 CE LYS A 49 -6.050 32.101 9.275 1.00 0.00 C ATOM 716 NZ LYS A 49 -5.579 33.499 9.478 1.00 0.00 N ATOM 0 H LYS A 49 -7.647 30.221 9.424 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.945 27.592 8.823 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.076 28.541 7.816 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -6.191 29.893 7.839 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -3.970 29.408 9.859 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -3.909 30.551 8.532 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.916 30.619 10.823 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.499 31.642 10.688 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.966 31.839 8.220 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -7.106 32.032 9.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -6.146 34.145 8.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.683 33.758 10.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -4.578 33.572 9.204 1.00 0.00 H new ATOM 730 N GLN A 50 -5.078 26.795 10.395 1.00 0.00 N ATOM 731 CA GLN A 50 -4.303 26.185 11.470 1.00 0.00 C ATOM 732 C GLN A 50 -3.067 25.482 10.918 1.00 0.00 C ATOM 733 O GLN A 50 -3.063 25.013 9.779 1.00 0.00 O ATOM 734 CB GLN A 50 -5.165 25.191 12.248 1.00 0.00 C ATOM 735 CG GLN A 50 -4.384 24.373 13.265 1.00 0.00 C ATOM 736 CD GLN A 50 -3.879 23.062 12.695 1.00 0.00 C ATOM 737 OE1 GLN A 50 -3.868 22.863 11.480 1.00 0.00 O ATOM 738 NE2 GLN A 50 -3.458 22.158 13.572 1.00 0.00 N ATOM 0 H GLN A 50 -5.030 26.298 9.505 1.00 0.00 H new ATOM 0 HA GLN A 50 -3.977 26.977 12.144 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -5.957 25.735 12.763 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -5.649 24.514 11.544 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -3.538 24.959 13.624 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.019 24.169 14.127 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.485 22.365 14.570 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.108 21.257 13.247 1.00 0.00 H new ATOM 747 N CYS A 51 -2.019 25.412 11.732 1.00 0.00 N ATOM 748 CA CYS A 51 -0.776 24.767 11.326 1.00 0.00 C ATOM 749 C CYS A 51 -0.643 23.389 11.970 1.00 0.00 C ATOM 750 O CYS A 51 -0.956 23.209 13.147 1.00 0.00 O ATOM 751 CB CYS A 51 0.423 25.637 11.706 1.00 0.00 C ATOM 752 SG CYS A 51 0.767 26.984 10.528 1.00 0.00 S ATOM 0 H CYS A 51 -2.006 25.794 12.678 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.797 24.643 10.243 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.248 26.067 12.692 1.00 0.00 H new ATOM 0 HB3 CYS A 51 1.307 25.004 11.786 1.00 0.00 H new ATOM 757 N PHE A 52 -0.177 22.420 11.189 1.00 0.00 N ATOM 758 CA PHE A 52 -0.002 21.059 11.682 1.00 0.00 C ATOM 759 C PHE A 52 1.456 20.624 11.572 1.00 0.00 C ATOM 760 O PHE A 52 2.171 21.032 10.657 1.00 0.00 O ATOM 761 CB PHE A 52 -0.895 20.093 10.900 1.00 0.00 C ATOM 762 CG PHE A 52 -1.889 19.366 11.760 1.00 0.00 C ATOM 763 CD1 PHE A 52 -1.466 18.602 12.836 1.00 0.00 C ATOM 764 CD2 PHE A 52 -3.246 19.446 11.492 1.00 0.00 C ATOM 765 CE1 PHE A 52 -2.379 17.932 13.628 1.00 0.00 C ATOM 766 CE2 PHE A 52 -4.163 18.779 12.281 1.00 0.00 C ATOM 767 CZ PHE A 52 -3.729 18.021 13.351 1.00 0.00 C ATOM 0 H PHE A 52 0.086 22.552 10.212 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.290 21.040 12.733 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -1.430 20.648 10.130 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.267 19.364 10.388 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.412 18.529 13.058 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.591 20.037 10.656 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.037 17.339 14.463 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.218 18.850 12.061 1.00 0.00 H new ATOM 0 HZ PHE A 52 -4.444 17.499 13.970 1.00 0.00 H new ATOM 777 N CYS A 53 1.891 19.792 12.513 1.00 0.00 N ATOM 778 CA CYS A 53 3.264 19.301 12.525 1.00 0.00 C ATOM 779 C CYS A 53 3.324 17.844 12.073 1.00 0.00 C ATOM 780 O CYS A 53 2.329 17.122 12.132 1.00 0.00 O ATOM 781 CB CYS A 53 3.864 19.437 13.925 1.00 0.00 C ATOM 782 SG CYS A 53 3.550 21.048 14.716 1.00 0.00 S ATOM 0 H CYS A 53 1.312 19.444 13.277 1.00 0.00 H new ATOM 0 HA CYS A 53 3.846 19.904 11.828 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.461 18.648 14.560 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.941 19.278 13.864 1.00 0.00 H new ATOM 787 N THR A 54 4.500 17.419 11.622 1.00 0.00 N ATOM 788 CA THR A 54 4.692 16.050 11.160 1.00 0.00 C ATOM 789 C THR A 54 5.882 15.397 11.853 1.00 0.00 C ATOM 790 O THR A 54 6.904 16.040 12.092 1.00 0.00 O ATOM 791 CB THR A 54 4.907 15.997 9.635 1.00 0.00 C ATOM 792 OG1 THR A 54 6.212 16.485 9.308 1.00 0.00 O ATOM 793 CG2 THR A 54 3.854 16.823 8.911 1.00 0.00 C ATOM 0 H THR A 54 5.334 18.004 11.567 1.00 0.00 H new ATOM 0 HA THR A 54 3.784 15.502 11.411 1.00 0.00 H new ATOM 0 HB THR A 54 4.816 14.960 9.313 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.342 16.447 8.337 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.026 16.770 7.836 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.863 16.430 9.139 1.00 0.00 H new ATOM 0 HG23 THR A 54 3.917 17.861 9.238 1.00 0.00 H new ATOM 801 N LYS A 55 5.744 14.115 12.172 1.00 0.00 N ATOM 802 CA LYS A 55 6.809 13.372 12.837 1.00 0.00 C ATOM 803 C LYS A 55 6.852 11.928 12.347 1.00 0.00 C ATOM 804 O LYS A 55 5.824 11.309 12.074 1.00 0.00 O ATOM 805 CB LYS A 55 6.610 13.402 14.354 1.00 0.00 C ATOM 806 CG LYS A 55 7.418 12.350 15.094 1.00 0.00 C ATOM 807 CD LYS A 55 6.803 12.024 16.445 1.00 0.00 C ATOM 808 CE LYS A 55 7.592 12.655 17.582 1.00 0.00 C ATOM 809 NZ LYS A 55 6.875 12.541 18.883 1.00 0.00 N ATOM 0 H LYS A 55 4.905 13.568 11.981 1.00 0.00 H new ATOM 0 HA LYS A 55 7.758 13.849 12.592 1.00 0.00 H new ATOM 0 HB2 LYS A 55 6.884 14.388 14.729 1.00 0.00 H new ATOM 0 HB3 LYS A 55 5.553 13.259 14.576 1.00 0.00 H new ATOM 0 HG2 LYS A 55 7.476 11.444 14.491 1.00 0.00 H new ATOM 0 HG3 LYS A 55 8.439 12.706 15.234 1.00 0.00 H new ATOM 0 HD2 LYS A 55 5.773 12.381 16.473 1.00 0.00 H new ATOM 0 HD3 LYS A 55 6.770 10.943 16.580 1.00 0.00 H new ATOM 0 HE2 LYS A 55 8.566 12.172 17.660 1.00 0.00 H new ATOM 0 HE3 LYS A 55 7.774 13.706 17.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 7.480 12.906 19.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 5.995 13.094 18.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 6.648 11.543 19.068 1.00 0.00 H new ATOM 823 N PRO A 56 8.070 11.377 12.234 1.00 0.00 N ATOM 824 CA PRO A 56 8.276 9.999 11.779 1.00 0.00 C ATOM 825 C PRO A 56 7.800 8.974 12.802 1.00 0.00 C ATOM 826 O PRO A 56 8.451 8.753 13.824 1.00 0.00 O ATOM 827 CB PRO A 56 9.793 9.909 11.597 1.00 0.00 C ATOM 828 CG PRO A 56 10.347 10.942 12.517 1.00 0.00 C ATOM 829 CD PRO A 56 9.339 12.058 12.541 1.00 0.00 C ATOM 0 HA PRO A 56 7.711 9.780 10.873 1.00 0.00 H new ATOM 0 HB2 PRO A 56 10.164 8.915 11.848 1.00 0.00 H new ATOM 0 HB3 PRO A 56 10.080 10.104 10.564 1.00 0.00 H new ATOM 0 HG2 PRO A 56 10.501 10.533 13.516 1.00 0.00 H new ATOM 0 HG3 PRO A 56 11.315 11.298 12.166 1.00 0.00 H new ATOM 0 HD2 PRO A 56 9.306 12.549 13.513 1.00 0.00 H new ATOM 0 HD3 PRO A 56 9.572 12.826 11.803 1.00 0.00 H new ATOM 837 N CYS A 57 6.661 8.349 12.521 1.00 0.00 N ATOM 838 CA CYS A 57 6.097 7.347 13.416 1.00 0.00 C ATOM 839 C CYS A 57 7.149 6.312 13.806 1.00 0.00 C ATOM 840 O CYS A 57 8.107 6.076 13.069 1.00 0.00 O ATOM 841 CB CYS A 57 4.905 6.653 12.754 1.00 0.00 C ATOM 842 SG CYS A 57 3.753 7.791 11.920 1.00 0.00 S ATOM 0 H CYS A 57 6.111 8.520 11.679 1.00 0.00 H new ATOM 0 HA CYS A 57 5.758 7.854 14.319 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.276 5.931 12.027 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.359 6.090 13.511 1.00 0.00 H new