USER MOD reduce.3.24.130724 H: found=0, std=0, add=621, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 618 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 32 GLN :FLIP amide:sc= -4.58! C(o=-10!,f=-8.1!) USER MOD Set 1.2: A 72 ASN : amide:sc= -1.76! C(o=-8.1!,f=-12!) USER MOD Set 1.3: A 85 TYR OH : rot -90:sc= -1.77 USER MOD Set 2.1: A 53 CYS SG : rot 180:sc=-0.00951 USER MOD Set 2.2: A 57 CYS SG : rot 180:sc= -0.376 USER MOD Set 3.1: A 12 CYS SG : rot -178:sc= -6.48! USER MOD Set 3.2: A 17 CYS SG : rot -170:sc= 0.957 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 30:sc= 0 USER MOD Single : A 10 SER OG : rot -123:sc= -3.61! USER MOD Single : A 13 MET CE :methyl -123:sc= -0.113 (180deg=-2.73) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0174) USER MOD Single : A 24 LYS NZ :NH3+ -166:sc= 1.28 (180deg=1.07) USER MOD Single : A 27 HIS : no HE2:sc= 1.05 K(o=1,f=-4.9!) USER MOD Single : A 30 LYS NZ :NH3+ -125:sc= 0.363 (180deg=-0.845) USER MOD Single : A 34 LYS NZ :NH3+ -120:sc= -0.492 (180deg=-1.56) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.262 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 95:sc= 0.0923 USER MOD Single : A 64 MET CE :methyl 178:sc= -1.18 (180deg=-1.2) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 180:sc= -3.3! USER MOD Single : A 77 GLN : amide:sc= -0.0317 X(o=-0.032,f=0) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 LYS NZ :NH3+ 167:sc= -0.064 (180deg=-0.342) USER MOD ----------------------------------------------------------------- ATOM 79 N LYS A 6 11.034 -5.915 -0.498 1.00 1.95 N ATOM 80 CA LYS A 6 11.102 -6.349 0.870 1.00 1.86 C ATOM 81 C LYS A 6 9.709 -6.713 1.364 1.00 1.59 C ATOM 82 O LYS A 6 9.487 -7.798 1.899 1.00 2.36 O ATOM 83 CB LYS A 6 11.722 -5.226 1.705 1.00 2.32 C ATOM 84 CG LYS A 6 11.997 -5.623 3.133 1.00 2.95 C ATOM 85 CD LYS A 6 12.957 -6.796 3.200 1.00 3.15 C ATOM 86 CE LYS A 6 14.335 -6.427 2.679 1.00 3.81 C ATOM 87 NZ LYS A 6 15.251 -7.596 2.677 1.00 4.58 N ATOM 0 HA LYS A 6 11.725 -7.239 0.962 1.00 1.86 H new ATOM 0 HB2 LYS A 6 12.654 -4.909 1.238 1.00 2.32 H new ATOM 0 HB3 LYS A 6 11.053 -4.366 1.697 1.00 2.32 H new ATOM 0 HG2 LYS A 6 12.416 -4.775 3.675 1.00 2.95 H new ATOM 0 HG3 LYS A 6 11.062 -5.886 3.627 1.00 2.95 H new ATOM 0 HD2 LYS A 6 13.038 -7.141 4.231 1.00 3.15 H new ATOM 0 HD3 LYS A 6 12.558 -7.626 2.617 1.00 3.15 H new ATOM 0 HE2 LYS A 6 14.248 -6.031 1.667 1.00 3.81 H new ATOM 0 HE3 LYS A 6 14.758 -5.634 3.296 1.00 3.81 H new ATOM 0 HZ1 LYS A 6 16.182 -7.307 2.315 1.00 4.58 H new ATOM 0 HZ2 LYS A 6 15.353 -7.958 3.646 1.00 4.58 H new ATOM 0 HZ3 LYS A 6 14.860 -8.343 2.068 1.00 4.58 H new ATOM 101 N TYR A 7 8.778 -5.787 1.198 1.00 0.92 N ATOM 102 CA TYR A 7 7.384 -6.048 1.463 1.00 0.79 C ATOM 103 C TYR A 7 6.591 -6.143 0.156 1.00 0.68 C ATOM 104 O TYR A 7 6.182 -5.122 -0.388 1.00 0.66 O ATOM 105 CB TYR A 7 6.818 -4.915 2.317 1.00 0.97 C ATOM 106 CG TYR A 7 7.714 -4.545 3.455 1.00 1.07 C ATOM 107 CD1 TYR A 7 8.499 -5.491 4.081 1.00 1.30 C ATOM 108 CD2 TYR A 7 7.746 -3.249 3.918 1.00 1.17 C ATOM 109 CE1 TYR A 7 9.304 -5.147 5.141 1.00 1.48 C ATOM 110 CE2 TYR A 7 8.538 -2.889 4.964 1.00 1.31 C ATOM 111 CZ TYR A 7 9.414 -3.888 5.531 1.00 1.41 C ATOM 112 OH TYR A 7 10.125 -3.478 6.642 1.00 1.64 O ATOM 0 H TYR A 7 8.973 -4.839 0.877 1.00 0.92 H new ATOM 0 HA TYR A 7 7.298 -6.998 1.991 1.00 0.79 H new ATOM 0 HB2 TYR A 7 6.655 -4.039 1.689 1.00 0.97 H new ATOM 0 HB3 TYR A 7 5.845 -5.212 2.708 1.00 0.97 H new ATOM 0 HD1 TYR A 7 8.481 -6.514 3.734 1.00 1.30 H new ATOM 0 HD2 TYR A 7 7.129 -2.502 3.441 1.00 1.17 H new ATOM 0 HE1 TYR A 7 9.854 -5.916 5.663 1.00 1.48 H new ATOM 0 HE2 TYR A 7 8.513 -1.884 5.359 1.00 1.31 H new ATOM 0 HH TYR A 7 10.871 -4.094 6.798 1.00 1.64 H new ATOM 122 N PRO A 8 6.399 -7.355 -0.391 1.00 0.74 N ATOM 123 CA PRO A 8 5.458 -7.577 -1.501 1.00 0.77 C ATOM 124 C PRO A 8 4.022 -7.277 -1.062 1.00 0.68 C ATOM 125 O PRO A 8 3.348 -8.136 -0.494 1.00 0.72 O ATOM 126 CB PRO A 8 5.624 -9.068 -1.823 1.00 0.94 C ATOM 127 CG PRO A 8 6.941 -9.444 -1.239 1.00 1.02 C ATOM 128 CD PRO A 8 7.099 -8.593 -0.014 1.00 0.93 C ATOM 0 HA PRO A 8 5.654 -6.932 -2.358 1.00 0.77 H new ATOM 0 HB2 PRO A 8 4.817 -9.658 -1.389 1.00 0.94 H new ATOM 0 HB3 PRO A 8 5.604 -9.244 -2.899 1.00 0.94 H new ATOM 0 HG2 PRO A 8 6.969 -10.504 -0.986 1.00 1.02 H new ATOM 0 HG3 PRO A 8 7.749 -9.264 -1.948 1.00 1.02 H new ATOM 0 HD2 PRO A 8 6.653 -9.060 0.864 1.00 0.93 H new ATOM 0 HD3 PRO A 8 8.148 -8.410 0.220 1.00 0.93 H new ATOM 136 N ILE A 9 3.566 -6.056 -1.313 1.00 0.68 N ATOM 137 CA ILE A 9 2.331 -5.565 -0.745 1.00 0.70 C ATOM 138 C ILE A 9 1.115 -6.085 -1.484 1.00 0.79 C ATOM 139 O ILE A 9 1.238 -6.703 -2.541 1.00 1.11 O ATOM 140 CB ILE A 9 2.293 -4.027 -0.771 1.00 0.84 C ATOM 141 CG1 ILE A 9 1.653 -3.493 -2.045 1.00 1.35 C ATOM 142 CG2 ILE A 9 3.684 -3.456 -0.616 1.00 1.32 C ATOM 143 CD1 ILE A 9 1.357 -2.014 -1.982 1.00 1.52 C ATOM 0 H ILE A 9 4.045 -5.386 -1.915 1.00 0.68 H new ATOM 0 HA ILE A 9 2.300 -5.927 0.283 1.00 0.70 H new ATOM 0 HB ILE A 9 1.678 -3.709 0.071 1.00 0.84 H new ATOM 0 HG12 ILE A 9 2.316 -3.690 -2.888 1.00 1.35 H new ATOM 0 HG13 ILE A 9 0.727 -4.035 -2.235 1.00 1.35 H new ATOM 0 HG21 ILE A 9 3.635 -2.367 -0.637 1.00 1.32 H new ATOM 0 HG22 ILE A 9 4.107 -3.782 0.334 1.00 1.32 H new ATOM 0 HG23 ILE A 9 4.314 -3.807 -1.433 1.00 1.32 H new ATOM 0 HD11 ILE A 9 0.902 -1.694 -2.919 1.00 1.52 H new ATOM 0 HD12 ILE A 9 0.671 -1.815 -1.159 1.00 1.52 H new ATOM 0 HD13 ILE A 9 2.284 -1.464 -1.822 1.00 1.52 H new ATOM 155 N SER A 10 -0.057 -5.805 -0.929 1.00 0.68 N ATOM 156 CA SER A 10 -1.296 -6.186 -1.576 1.00 0.79 C ATOM 157 C SER A 10 -2.405 -5.173 -1.309 1.00 0.87 C ATOM 158 O SER A 10 -2.784 -4.933 -0.160 1.00 0.97 O ATOM 159 CB SER A 10 -1.709 -7.577 -1.132 1.00 0.85 C ATOM 160 OG SER A 10 -1.983 -7.613 0.252 1.00 1.45 O ATOM 0 H SER A 10 -0.171 -5.319 -0.039 1.00 0.68 H new ATOM 0 HA SER A 10 -1.127 -6.198 -2.653 1.00 0.79 H new ATOM 0 HB2 SER A 10 -2.592 -7.891 -1.688 1.00 0.85 H new ATOM 0 HB3 SER A 10 -0.915 -8.287 -1.366 1.00 0.85 H new ATOM 0 HG SER A 10 -1.414 -8.286 0.681 1.00 1.45 H new ATOM 166 N VAL A 11 -2.885 -4.563 -2.388 1.00 1.02 N ATOM 167 CA VAL A 11 -3.949 -3.563 -2.332 1.00 1.21 C ATOM 168 C VAL A 11 -5.176 -4.052 -3.097 1.00 1.30 C ATOM 169 O VAL A 11 -5.055 -4.429 -4.265 1.00 1.56 O ATOM 170 CB VAL A 11 -3.502 -2.223 -2.943 1.00 1.57 C ATOM 171 CG1 VAL A 11 -4.241 -1.064 -2.296 1.00 2.21 C ATOM 172 CG2 VAL A 11 -1.998 -2.054 -2.832 1.00 1.75 C ATOM 0 H VAL A 11 -2.546 -4.749 -3.332 1.00 1.02 H new ATOM 0 HA VAL A 11 -4.190 -3.412 -1.280 1.00 1.21 H new ATOM 0 HB VAL A 11 -3.755 -2.227 -4.003 1.00 1.57 H new ATOM 0 HG11 VAL A 11 -3.910 -0.127 -2.743 1.00 2.21 H new ATOM 0 HG12 VAL A 11 -5.313 -1.182 -2.454 1.00 2.21 H new ATOM 0 HG13 VAL A 11 -4.031 -1.050 -1.226 1.00 2.21 H new ATOM 0 HG21 VAL A 11 -1.706 -1.100 -3.270 1.00 1.75 H new ATOM 0 HG22 VAL A 11 -1.706 -2.076 -1.782 1.00 1.75 H new ATOM 0 HG23 VAL A 11 -1.501 -2.865 -3.364 1.00 1.75 H new ATOM 182 N CYS A 12 -6.338 -4.087 -2.454 1.00 1.34 N ATOM 183 CA CYS A 12 -7.547 -4.509 -3.149 1.00 1.64 C ATOM 184 C CYS A 12 -7.924 -3.516 -4.235 1.00 1.93 C ATOM 185 O CYS A 12 -8.152 -2.335 -3.975 1.00 2.04 O ATOM 186 CB CYS A 12 -8.736 -4.655 -2.195 1.00 1.81 C ATOM 187 SG CYS A 12 -10.312 -4.985 -3.045 1.00 2.24 S ATOM 0 H CYS A 12 -6.468 -3.834 -1.474 1.00 1.34 H new ATOM 0 HA CYS A 12 -7.324 -5.480 -3.590 1.00 1.64 H new ATOM 0 HB2 CYS A 12 -8.533 -5.466 -1.495 1.00 1.81 H new ATOM 0 HB3 CYS A 12 -8.834 -3.743 -1.606 1.00 1.81 H new ATOM 0 HG CYS A 12 -11.272 -5.048 -2.170 1.00 2.24 H new ATOM 192 N MET A 13 -7.969 -4.015 -5.456 1.00 2.37 N ATOM 193 CA MET A 13 -8.497 -3.267 -6.582 1.00 2.90 C ATOM 194 C MET A 13 -9.628 -4.069 -7.194 1.00 3.31 C ATOM 195 O MET A 13 -9.953 -3.921 -8.374 1.00 3.89 O ATOM 196 CB MET A 13 -7.403 -3.007 -7.624 1.00 3.36 C ATOM 197 CG MET A 13 -6.199 -2.262 -7.071 1.00 3.78 C ATOM 198 SD MET A 13 -6.624 -0.628 -6.441 1.00 4.53 S ATOM 199 CE MET A 13 -5.068 -0.147 -5.697 1.00 5.12 C ATOM 0 H MET A 13 -7.641 -4.951 -5.695 1.00 2.37 H new ATOM 0 HA MET A 13 -8.864 -2.299 -6.242 1.00 2.90 H new ATOM 0 HB2 MET A 13 -7.072 -3.960 -8.036 1.00 3.36 H new ATOM 0 HB3 MET A 13 -7.827 -2.434 -8.448 1.00 3.36 H new ATOM 0 HG2 MET A 13 -5.749 -2.850 -6.271 1.00 3.78 H new ATOM 0 HG3 MET A 13 -5.448 -2.161 -7.854 1.00 3.78 H new ATOM 0 HE1 MET A 13 -5.225 0.087 -4.644 1.00 5.12 H new ATOM 0 HE2 MET A 13 -4.354 -0.966 -5.785 1.00 5.12 H new ATOM 0 HE3 MET A 13 -4.676 0.732 -6.209 1.00 5.12 H new ATOM 209 N GLY A 14 -10.203 -4.947 -6.372 1.00 3.15 N ATOM 210 CA GLY A 14 -11.204 -5.881 -6.846 1.00 3.68 C ATOM 211 C GLY A 14 -12.496 -5.214 -7.261 1.00 3.86 C ATOM 212 O GLY A 14 -12.654 -4.004 -7.130 1.00 3.63 O ATOM 0 H GLY A 14 -9.988 -5.025 -5.378 1.00 3.15 H new ATOM 0 HA2 GLY A 14 -10.801 -6.436 -7.693 1.00 3.68 H new ATOM 0 HA3 GLY A 14 -11.414 -6.607 -6.061 1.00 3.68 H new ATOM 216 N THR A 15 -13.440 -6.021 -7.712 1.00 4.43 N ATOM 217 CA THR A 15 -14.696 -5.518 -8.234 1.00 4.67 C ATOM 218 C THR A 15 -15.538 -4.833 -7.151 1.00 4.26 C ATOM 219 O THR A 15 -16.065 -3.744 -7.368 1.00 4.19 O ATOM 220 CB THR A 15 -15.505 -6.658 -8.907 1.00 5.44 C ATOM 221 OG1 THR A 15 -16.838 -6.226 -9.214 1.00 5.88 O ATOM 222 CG2 THR A 15 -15.560 -7.894 -8.017 1.00 5.97 C ATOM 0 H THR A 15 -13.358 -7.038 -7.726 1.00 4.43 H new ATOM 0 HA THR A 15 -14.454 -4.765 -8.984 1.00 4.67 H new ATOM 0 HB THR A 15 -14.993 -6.917 -9.834 1.00 5.44 H new ATOM 0 HG1 THR A 15 -17.330 -6.959 -9.639 1.00 5.88 H new ATOM 0 HG21 THR A 15 -16.133 -8.676 -8.515 1.00 5.97 H new ATOM 0 HG22 THR A 15 -14.548 -8.251 -7.827 1.00 5.97 H new ATOM 0 HG23 THR A 15 -16.038 -7.640 -7.071 1.00 5.97 H new ATOM 230 N ALA A 16 -15.652 -5.458 -5.985 1.00 4.19 N ATOM 231 CA ALA A 16 -16.514 -4.942 -4.925 1.00 4.01 C ATOM 232 C ALA A 16 -15.936 -3.696 -4.258 1.00 3.32 C ATOM 233 O ALA A 16 -16.565 -2.637 -4.239 1.00 3.20 O ATOM 234 CB ALA A 16 -16.771 -6.025 -3.889 1.00 4.41 C ATOM 0 H ALA A 16 -15.161 -6.320 -5.749 1.00 4.19 H new ATOM 0 HA ALA A 16 -17.456 -4.648 -5.387 1.00 4.01 H new ATOM 0 HB1 ALA A 16 -17.415 -5.631 -3.103 1.00 4.41 H new ATOM 0 HB2 ALA A 16 -17.259 -6.875 -4.365 1.00 4.41 H new ATOM 0 HB3 ALA A 16 -15.824 -6.346 -3.456 1.00 4.41 H new ATOM 240 N CYS A 17 -14.728 -3.835 -3.735 1.00 2.98 N ATOM 241 CA CYS A 17 -14.118 -2.819 -2.888 1.00 2.50 C ATOM 242 C CYS A 17 -13.836 -1.519 -3.662 1.00 2.22 C ATOM 243 O CYS A 17 -13.954 -0.421 -3.119 1.00 2.18 O ATOM 244 CB CYS A 17 -12.832 -3.389 -2.279 1.00 2.33 C ATOM 245 SG CYS A 17 -13.178 -4.820 -1.206 1.00 2.81 S ATOM 0 H CYS A 17 -14.141 -4.656 -3.885 1.00 2.98 H new ATOM 0 HA CYS A 17 -14.816 -2.559 -2.093 1.00 2.50 H new ATOM 0 HB2 CYS A 17 -12.152 -3.687 -3.077 1.00 2.33 H new ATOM 0 HB3 CYS A 17 -12.327 -2.614 -1.702 1.00 2.33 H new ATOM 0 HG CYS A 17 -12.102 -5.141 -0.550 1.00 2.81 H new ATOM 250 N PHE A 18 -13.493 -1.664 -4.941 1.00 2.35 N ATOM 251 CA PHE A 18 -13.116 -0.536 -5.804 1.00 2.43 C ATOM 252 C PHE A 18 -14.255 0.478 -5.957 1.00 2.49 C ATOM 253 O PHE A 18 -14.011 1.669 -6.153 1.00 2.58 O ATOM 254 CB PHE A 18 -12.685 -1.050 -7.182 1.00 2.91 C ATOM 255 CG PHE A 18 -12.084 0.004 -8.074 1.00 3.20 C ATOM 256 CD1 PHE A 18 -10.771 0.410 -7.897 1.00 3.33 C ATOM 257 CD2 PHE A 18 -12.827 0.579 -9.095 1.00 3.57 C ATOM 258 CE1 PHE A 18 -10.211 1.371 -8.716 1.00 3.84 C ATOM 259 CE2 PHE A 18 -12.271 1.541 -9.917 1.00 4.04 C ATOM 260 CZ PHE A 18 -10.963 1.937 -9.727 1.00 4.18 C ATOM 0 H PHE A 18 -13.467 -2.568 -5.413 1.00 2.35 H new ATOM 0 HA PHE A 18 -12.281 -0.023 -5.326 1.00 2.43 H new ATOM 0 HB2 PHE A 18 -11.960 -1.853 -7.047 1.00 2.91 H new ATOM 0 HB3 PHE A 18 -13.551 -1.483 -7.683 1.00 2.91 H new ATOM 0 HD1 PHE A 18 -10.178 -0.030 -7.109 1.00 3.33 H new ATOM 0 HD2 PHE A 18 -13.851 0.272 -9.249 1.00 3.57 H new ATOM 0 HE1 PHE A 18 -9.187 1.679 -8.566 1.00 3.84 H new ATOM 0 HE2 PHE A 18 -12.860 1.982 -10.707 1.00 4.04 H new ATOM 0 HZ PHE A 18 -10.527 2.689 -10.368 1.00 4.18 H new ATOM 270 N VAL A 19 -15.490 0.005 -5.833 1.00 2.63 N ATOM 271 CA VAL A 19 -16.679 0.787 -6.187 1.00 2.75 C ATOM 272 C VAL A 19 -16.880 1.973 -5.239 1.00 2.50 C ATOM 273 O VAL A 19 -17.522 2.963 -5.595 1.00 2.61 O ATOM 274 CB VAL A 19 -17.951 -0.100 -6.179 1.00 3.19 C ATOM 275 CG1 VAL A 19 -19.196 0.706 -6.519 1.00 3.59 C ATOM 276 CG2 VAL A 19 -17.794 -1.258 -7.148 1.00 3.65 C ATOM 0 H VAL A 19 -15.700 -0.930 -5.485 1.00 2.63 H new ATOM 0 HA VAL A 19 -16.515 1.172 -7.194 1.00 2.75 H new ATOM 0 HB VAL A 19 -18.074 -0.494 -5.170 1.00 3.19 H new ATOM 0 HG11 VAL A 19 -20.068 0.052 -6.504 1.00 3.59 H new ATOM 0 HG12 VAL A 19 -19.326 1.501 -5.785 1.00 3.59 H new ATOM 0 HG13 VAL A 19 -19.087 1.143 -7.512 1.00 3.59 H new ATOM 0 HG21 VAL A 19 -18.695 -1.871 -7.131 1.00 3.65 H new ATOM 0 HG22 VAL A 19 -17.637 -0.871 -8.155 1.00 3.65 H new ATOM 0 HG23 VAL A 19 -16.937 -1.864 -6.855 1.00 3.65 H new ATOM 286 N LYS A 20 -16.300 1.904 -4.050 1.00 2.35 N ATOM 287 CA LYS A 20 -16.532 2.931 -3.036 1.00 2.40 C ATOM 288 C LYS A 20 -15.662 4.173 -3.273 1.00 2.13 C ATOM 289 O LYS A 20 -15.555 5.038 -2.400 1.00 2.30 O ATOM 290 CB LYS A 20 -16.239 2.373 -1.642 1.00 2.62 C ATOM 291 CG LYS A 20 -17.173 1.258 -1.188 1.00 3.06 C ATOM 292 CD LYS A 20 -18.625 1.710 -1.148 1.00 3.55 C ATOM 293 CE LYS A 20 -18.799 3.019 -0.386 1.00 4.20 C ATOM 294 NZ LYS A 20 -18.291 2.948 1.009 1.00 4.79 N ATOM 0 H LYS A 20 -15.670 1.156 -3.762 1.00 2.35 H new ATOM 0 HA LYS A 20 -17.579 3.226 -3.108 1.00 2.40 H new ATOM 0 HB2 LYS A 20 -15.215 1.999 -1.624 1.00 2.62 H new ATOM 0 HB3 LYS A 20 -16.293 3.189 -0.921 1.00 2.62 H new ATOM 0 HG2 LYS A 20 -17.077 0.408 -1.863 1.00 3.06 H new ATOM 0 HG3 LYS A 20 -16.873 0.915 -0.198 1.00 3.06 H new ATOM 0 HD2 LYS A 20 -18.994 1.832 -2.166 1.00 3.55 H new ATOM 0 HD3 LYS A 20 -19.232 0.935 -0.680 1.00 3.55 H new ATOM 0 HE2 LYS A 20 -18.277 3.815 -0.917 1.00 4.20 H new ATOM 0 HE3 LYS A 20 -19.856 3.286 -0.369 1.00 4.20 H new ATOM 0 HZ1 LYS A 20 -18.526 3.829 1.509 1.00 4.79 H new ATOM 0 HZ2 LYS A 20 -18.732 2.143 1.499 1.00 4.79 H new ATOM 0 HZ3 LYS A 20 -17.259 2.822 0.997 1.00 4.79 H new ATOM 308 N GLY A 21 -15.042 4.254 -4.445 1.00 1.87 N ATOM 309 CA GLY A 21 -14.248 5.422 -4.793 1.00 1.72 C ATOM 310 C GLY A 21 -12.839 5.313 -4.262 1.00 1.41 C ATOM 311 O GLY A 21 -12.154 6.322 -4.038 1.00 1.40 O ATOM 0 H GLY A 21 -15.074 3.531 -5.163 1.00 1.87 H new ATOM 0 HA2 GLY A 21 -14.221 5.535 -5.877 1.00 1.72 H new ATOM 0 HA3 GLY A 21 -14.721 6.318 -4.390 1.00 1.72 H new ATOM 315 N ALA A 22 -12.382 4.078 -4.132 1.00 1.30 N ATOM 316 CA ALA A 22 -11.158 3.788 -3.419 1.00 1.24 C ATOM 317 C ALA A 22 -9.938 4.230 -4.204 1.00 1.03 C ATOM 318 O ALA A 22 -8.888 4.489 -3.615 1.00 1.06 O ATOM 319 CB ALA A 22 -11.073 2.301 -3.106 1.00 1.46 C ATOM 0 H ALA A 22 -12.849 3.256 -4.516 1.00 1.30 H new ATOM 0 HA ALA A 22 -11.174 4.350 -2.485 1.00 1.24 H new ATOM 0 HB1 ALA A 22 -10.147 2.095 -2.569 1.00 1.46 H new ATOM 0 HB2 ALA A 22 -11.923 2.010 -2.489 1.00 1.46 H new ATOM 0 HB3 ALA A 22 -11.088 1.732 -4.036 1.00 1.46 H new ATOM 325 N ASP A 23 -10.079 4.378 -5.519 1.00 1.00 N ATOM 326 CA ASP A 23 -8.937 4.737 -6.346 1.00 1.04 C ATOM 327 C ASP A 23 -8.289 6.014 -5.854 1.00 0.84 C ATOM 328 O ASP A 23 -7.096 6.044 -5.647 1.00 0.78 O ATOM 329 CB ASP A 23 -9.303 4.900 -7.822 1.00 1.37 C ATOM 330 CG ASP A 23 -8.154 5.516 -8.615 1.00 1.81 C ATOM 331 OD1 ASP A 23 -7.027 4.966 -8.579 1.00 2.42 O ATOM 332 OD2 ASP A 23 -8.366 6.563 -9.263 1.00 2.00 O ATOM 0 H ASP A 23 -10.957 4.257 -6.025 1.00 1.00 H new ATOM 0 HA ASP A 23 -8.234 3.908 -6.261 1.00 1.04 H new ATOM 0 HB2 ASP A 23 -9.559 3.928 -8.245 1.00 1.37 H new ATOM 0 HB3 ASP A 23 -10.188 5.530 -7.912 1.00 1.37 H new ATOM 337 N LYS A 24 -9.070 7.048 -5.598 1.00 0.83 N ATOM 338 CA LYS A 24 -8.478 8.348 -5.297 1.00 0.85 C ATOM 339 C LYS A 24 -7.738 8.328 -3.970 1.00 0.81 C ATOM 340 O LYS A 24 -6.688 8.950 -3.830 1.00 0.83 O ATOM 341 CB LYS A 24 -9.539 9.445 -5.323 1.00 1.04 C ATOM 342 CG LYS A 24 -10.316 9.488 -6.630 1.00 1.35 C ATOM 343 CD LYS A 24 -9.380 9.408 -7.825 1.00 1.89 C ATOM 344 CE LYS A 24 -10.136 9.281 -9.135 1.00 2.46 C ATOM 345 NZ LYS A 24 -9.234 8.874 -10.242 1.00 3.03 N ATOM 0 H LYS A 24 -10.090 7.021 -5.591 1.00 0.83 H new ATOM 0 HA LYS A 24 -7.745 8.569 -6.073 1.00 0.85 H new ATOM 0 HB2 LYS A 24 -10.234 9.290 -4.498 1.00 1.04 H new ATOM 0 HB3 LYS A 24 -9.060 10.410 -5.159 1.00 1.04 H new ATOM 0 HG2 LYS A 24 -11.025 8.660 -6.663 1.00 1.35 H new ATOM 0 HG3 LYS A 24 -10.898 10.408 -6.681 1.00 1.35 H new ATOM 0 HD2 LYS A 24 -8.753 10.299 -7.854 1.00 1.89 H new ATOM 0 HD3 LYS A 24 -8.714 8.553 -7.707 1.00 1.89 H new ATOM 0 HE2 LYS A 24 -10.935 8.548 -9.026 1.00 2.46 H new ATOM 0 HE3 LYS A 24 -10.608 10.233 -9.379 1.00 2.46 H new ATOM 0 HZ1 LYS A 24 -9.713 9.023 -11.153 1.00 3.03 H new ATOM 0 HZ2 LYS A 24 -8.365 9.445 -10.210 1.00 3.03 H new ATOM 0 HZ3 LYS A 24 -8.991 7.868 -10.140 1.00 3.03 H new ATOM 359 N VAL A 25 -8.261 7.597 -3.008 1.00 0.87 N ATOM 360 CA VAL A 25 -7.593 7.447 -1.739 1.00 1.01 C ATOM 361 C VAL A 25 -6.364 6.561 -1.881 1.00 0.81 C ATOM 362 O VAL A 25 -5.295 6.898 -1.375 1.00 0.74 O ATOM 363 CB VAL A 25 -8.563 6.935 -0.655 1.00 1.39 C ATOM 364 CG1 VAL A 25 -9.094 8.098 0.163 1.00 2.26 C ATOM 365 CG2 VAL A 25 -9.731 6.171 -1.254 1.00 1.53 C ATOM 0 H VAL A 25 -9.148 7.098 -3.084 1.00 0.87 H new ATOM 0 HA VAL A 25 -7.248 8.428 -1.412 1.00 1.01 H new ATOM 0 HB VAL A 25 -8.002 6.253 -0.016 1.00 1.39 H new ATOM 0 HG11 VAL A 25 -9.778 7.725 0.925 1.00 2.26 H new ATOM 0 HG12 VAL A 25 -8.263 8.615 0.643 1.00 2.26 H new ATOM 0 HG13 VAL A 25 -9.623 8.791 -0.491 1.00 2.26 H new ATOM 0 HG21 VAL A 25 -10.389 5.828 -0.456 1.00 1.53 H new ATOM 0 HG22 VAL A 25 -10.286 6.824 -1.927 1.00 1.53 H new ATOM 0 HG23 VAL A 25 -9.357 5.311 -1.810 1.00 1.53 H new ATOM 375 N VAL A 26 -6.490 5.444 -2.588 1.00 0.80 N ATOM 376 CA VAL A 26 -5.323 4.614 -2.851 1.00 0.81 C ATOM 377 C VAL A 26 -4.369 5.340 -3.804 1.00 0.67 C ATOM 378 O VAL A 26 -3.212 4.965 -3.945 1.00 0.70 O ATOM 379 CB VAL A 26 -5.666 3.217 -3.418 1.00 1.00 C ATOM 380 CG1 VAL A 26 -6.632 2.480 -2.501 1.00 1.57 C ATOM 381 CG2 VAL A 26 -6.221 3.324 -4.821 1.00 1.37 C ATOM 0 H VAL A 26 -7.366 5.099 -2.981 1.00 0.80 H new ATOM 0 HA VAL A 26 -4.845 4.446 -1.886 1.00 0.81 H new ATOM 0 HB VAL A 26 -4.744 2.638 -3.467 1.00 1.00 H new ATOM 0 HG11 VAL A 26 -6.858 1.500 -2.922 1.00 1.57 H new ATOM 0 HG12 VAL A 26 -6.178 2.357 -1.518 1.00 1.57 H new ATOM 0 HG13 VAL A 26 -7.553 3.055 -2.406 1.00 1.57 H new ATOM 0 HG21 VAL A 26 -6.454 2.328 -5.197 1.00 1.37 H new ATOM 0 HG22 VAL A 26 -7.128 3.929 -4.808 1.00 1.37 H new ATOM 0 HG23 VAL A 26 -5.481 3.793 -5.470 1.00 1.37 H new ATOM 391 N HIS A 27 -4.887 6.342 -4.519 1.00 0.63 N ATOM 392 CA HIS A 27 -4.069 7.151 -5.411 1.00 0.65 C ATOM 393 C HIS A 27 -2.984 7.813 -4.618 1.00 0.55 C ATOM 394 O HIS A 27 -1.829 7.872 -5.032 1.00 0.57 O ATOM 395 CB HIS A 27 -4.894 8.202 -6.153 1.00 0.78 C ATOM 396 CG HIS A 27 -4.199 8.731 -7.367 1.00 0.95 C ATOM 397 ND1 HIS A 27 -3.112 9.578 -7.315 1.00 1.01 N ATOM 398 CD2 HIS A 27 -4.421 8.485 -8.676 1.00 1.21 C ATOM 399 CE1 HIS A 27 -2.692 9.821 -8.538 1.00 1.24 C ATOM 400 NE2 HIS A 27 -3.471 9.170 -9.384 1.00 1.35 N ATOM 0 H HIS A 27 -5.871 6.609 -4.494 1.00 0.63 H new ATOM 0 HA HIS A 27 -3.636 6.493 -6.164 1.00 0.65 H new ATOM 0 HB2 HIS A 27 -5.849 7.767 -6.447 1.00 0.78 H new ATOM 0 HB3 HIS A 27 -5.115 9.028 -5.477 1.00 0.78 H new ATOM 0 HD1 HIS A 27 -2.699 9.956 -6.463 1.00 1.01 H new ATOM 0 HD2 HIS A 27 -5.203 7.864 -9.088 1.00 1.21 H new ATOM 0 HE1 HIS A 27 -1.853 10.446 -8.805 1.00 1.24 H new ATOM 409 N ALA A 28 -3.384 8.302 -3.466 1.00 0.52 N ATOM 410 CA ALA A 28 -2.449 8.851 -2.504 1.00 0.54 C ATOM 411 C ALA A 28 -1.338 7.844 -2.242 1.00 0.49 C ATOM 412 O ALA A 28 -0.171 8.187 -2.282 1.00 0.52 O ATOM 413 CB ALA A 28 -3.160 9.227 -1.213 1.00 0.65 C ATOM 0 H ALA A 28 -4.359 8.332 -3.169 1.00 0.52 H new ATOM 0 HA ALA A 28 -2.010 9.761 -2.914 1.00 0.54 H new ATOM 0 HB1 ALA A 28 -2.438 9.637 -0.506 1.00 0.65 H new ATOM 0 HB2 ALA A 28 -3.926 9.974 -1.424 1.00 0.65 H new ATOM 0 HB3 ALA A 28 -3.626 8.341 -0.783 1.00 0.65 H new ATOM 419 N PHE A 29 -1.727 6.590 -2.027 1.00 0.51 N ATOM 420 CA PHE A 29 -0.785 5.479 -1.863 1.00 0.59 C ATOM 421 C PHE A 29 0.122 5.364 -3.079 1.00 0.59 C ATOM 422 O PHE A 29 1.339 5.245 -2.953 1.00 0.66 O ATOM 423 CB PHE A 29 -1.566 4.178 -1.704 1.00 0.75 C ATOM 424 CG PHE A 29 -0.770 3.030 -1.157 1.00 0.91 C ATOM 425 CD1 PHE A 29 0.432 3.248 -0.512 1.00 1.05 C ATOM 426 CD2 PHE A 29 -1.229 1.730 -1.287 1.00 1.49 C ATOM 427 CE1 PHE A 29 1.164 2.198 -0.008 1.00 1.40 C ATOM 428 CE2 PHE A 29 -0.500 0.672 -0.784 1.00 1.98 C ATOM 429 CZ PHE A 29 0.699 0.906 -0.142 1.00 1.84 C ATOM 0 H PHE A 29 -2.706 6.312 -1.961 1.00 0.51 H new ATOM 0 HA PHE A 29 -0.174 5.665 -0.980 1.00 0.59 H new ATOM 0 HB2 PHE A 29 -2.416 4.359 -1.046 1.00 0.75 H new ATOM 0 HB3 PHE A 29 -1.970 3.892 -2.675 1.00 0.75 H new ATOM 0 HD1 PHE A 29 0.802 4.257 -0.402 1.00 1.05 H new ATOM 0 HD2 PHE A 29 -2.167 1.542 -1.787 1.00 1.49 H new ATOM 0 HE1 PHE A 29 2.103 2.385 0.493 1.00 1.40 H new ATOM 0 HE2 PHE A 29 -0.867 -0.338 -0.893 1.00 1.98 H new ATOM 0 HZ PHE A 29 1.271 0.080 0.254 1.00 1.84 H new ATOM 439 N LYS A 30 -0.495 5.390 -4.250 1.00 0.62 N ATOM 440 CA LYS A 30 0.244 5.331 -5.515 1.00 0.74 C ATOM 441 C LYS A 30 1.419 6.303 -5.504 1.00 0.68 C ATOM 442 O LYS A 30 2.568 5.932 -5.744 1.00 0.79 O ATOM 443 CB LYS A 30 -0.665 5.648 -6.718 1.00 0.88 C ATOM 444 CG LYS A 30 -1.763 4.623 -6.993 1.00 1.49 C ATOM 445 CD LYS A 30 -2.555 4.997 -8.246 1.00 1.85 C ATOM 446 CE LYS A 30 -3.494 3.885 -8.702 1.00 2.43 C ATOM 447 NZ LYS A 30 -4.691 3.743 -7.831 1.00 2.85 N ATOM 0 H LYS A 30 -1.507 5.452 -4.357 1.00 0.62 H new ATOM 0 HA LYS A 30 0.617 4.312 -5.618 1.00 0.74 H new ATOM 0 HB2 LYS A 30 -1.131 6.620 -6.555 1.00 0.88 H new ATOM 0 HB3 LYS A 30 -0.043 5.738 -7.609 1.00 0.88 H new ATOM 0 HG2 LYS A 30 -1.321 3.635 -7.119 1.00 1.49 H new ATOM 0 HG3 LYS A 30 -2.435 4.565 -6.137 1.00 1.49 H new ATOM 0 HD2 LYS A 30 -3.135 5.899 -8.049 1.00 1.85 H new ATOM 0 HD3 LYS A 30 -1.861 5.234 -9.052 1.00 1.85 H new ATOM 0 HE2 LYS A 30 -3.816 4.085 -9.724 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -2.949 2.941 -8.719 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 -4.757 2.763 -7.489 1.00 2.85 H new ATOM 0 HZ2 LYS A 30 -4.608 4.388 -7.019 1.00 2.85 H new ATOM 0 HZ3 LYS A 30 -5.546 3.979 -8.375 1.00 2.85 H new ATOM 461 N GLU A 31 1.120 7.533 -5.159 1.00 0.61 N ATOM 462 CA GLU A 31 2.093 8.617 -5.241 1.00 0.73 C ATOM 463 C GLU A 31 2.889 8.743 -3.957 1.00 0.72 C ATOM 464 O GLU A 31 3.976 9.316 -3.948 1.00 0.83 O ATOM 465 CB GLU A 31 1.377 9.924 -5.594 1.00 0.87 C ATOM 466 CG GLU A 31 0.271 10.296 -4.621 1.00 1.24 C ATOM 467 CD GLU A 31 -0.638 11.380 -5.158 1.00 1.84 C ATOM 468 OE1 GLU A 31 -0.217 12.556 -5.182 1.00 2.21 O ATOM 469 OE2 GLU A 31 -1.776 11.060 -5.561 1.00 2.23 O ATOM 0 H GLU A 31 0.203 7.818 -4.814 1.00 0.61 H new ATOM 0 HA GLU A 31 2.809 8.390 -6.031 1.00 0.73 H new ATOM 0 HB2 GLU A 31 2.108 10.732 -5.625 1.00 0.87 H new ATOM 0 HB3 GLU A 31 0.954 9.838 -6.595 1.00 0.87 H new ATOM 0 HG2 GLU A 31 -0.322 9.410 -4.395 1.00 1.24 H new ATOM 0 HG3 GLU A 31 0.715 10.631 -3.683 1.00 1.24 H new ATOM 476 N GLN A 32 2.349 8.197 -2.884 1.00 0.70 N ATOM 477 CA GLN A 32 3.023 8.165 -1.617 1.00 0.85 C ATOM 478 C GLN A 32 4.228 7.260 -1.709 1.00 0.92 C ATOM 479 O GLN A 32 5.113 7.324 -0.862 1.00 1.16 O ATOM 480 CB GLN A 32 2.095 7.707 -0.506 1.00 0.89 C ATOM 481 CG GLN A 32 2.104 6.217 -0.298 1.00 1.46 C ATOM 482 CD GLN A 32 1.978 5.822 1.156 1.00 1.62 C ATOM 483 OE1 GLN A 32 1.317 6.658 1.936 1.00 2.54 O flip ATOM 484 NE2 GLN A 32 2.475 4.784 1.580 1.00 1.18 N flip ATOM 0 H GLN A 32 1.426 7.763 -2.875 1.00 0.70 H new ATOM 0 HA GLN A 32 3.348 9.176 -1.373 1.00 0.85 H new ATOM 0 HB2 GLN A 32 2.383 8.198 0.424 1.00 0.89 H new ATOM 0 HB3 GLN A 32 1.079 8.029 -0.735 1.00 0.89 H new ATOM 0 HG2 GLN A 32 1.284 5.772 -0.862 1.00 1.46 H new ATOM 0 HG3 GLN A 32 3.029 5.805 -0.702 1.00 1.46 H new ATOM 0 HE21 GLN A 32 2.978 4.163 0.946 1.00 1.18 H new ATOM 0 HE22 GLN A 32 2.385 4.541 2.567 1.00 1.18 H new ATOM 493 N LEU A 33 4.234 6.378 -2.720 1.00 0.81 N ATOM 494 CA LEU A 33 5.436 5.640 -3.036 1.00 0.93 C ATOM 495 C LEU A 33 6.535 6.633 -3.120 1.00 1.07 C ATOM 496 O LEU A 33 7.512 6.562 -2.382 1.00 1.69 O ATOM 497 CB LEU A 33 5.324 4.892 -4.366 1.00 1.17 C ATOM 498 CG LEU A 33 6.260 3.690 -4.520 1.00 1.42 C ATOM 499 CD1 LEU A 33 6.225 3.167 -5.931 1.00 2.06 C ATOM 500 CD2 LEU A 33 7.701 3.989 -4.114 1.00 1.99 C ATOM 0 H LEU A 33 3.431 6.171 -3.314 1.00 0.81 H new ATOM 0 HA LEU A 33 5.614 4.889 -2.267 1.00 0.93 H new ATOM 0 HB2 LEU A 33 4.296 4.549 -4.486 1.00 1.17 H new ATOM 0 HB3 LEU A 33 5.523 5.593 -5.176 1.00 1.17 H new ATOM 0 HG LEU A 33 5.888 2.929 -3.834 1.00 1.42 H new ATOM 0 HD11 LEU A 33 6.897 2.313 -6.019 1.00 2.06 H new ATOM 0 HD12 LEU A 33 5.210 2.857 -6.179 1.00 2.06 H new ATOM 0 HD13 LEU A 33 6.543 3.951 -6.618 1.00 2.06 H new ATOM 0 HD21 LEU A 33 8.310 3.095 -4.248 1.00 1.99 H new ATOM 0 HD22 LEU A 33 8.095 4.793 -4.736 1.00 1.99 H new ATOM 0 HD23 LEU A 33 7.729 4.293 -3.068 1.00 1.99 H new ATOM 512 N LYS A 34 6.315 7.553 -4.047 1.00 0.94 N ATOM 513 CA LYS A 34 7.093 8.785 -4.231 1.00 1.45 C ATOM 514 C LYS A 34 8.562 8.531 -4.552 1.00 1.39 C ATOM 515 O LYS A 34 9.255 9.390 -5.099 1.00 1.76 O ATOM 516 CB LYS A 34 6.884 9.739 -3.038 1.00 2.17 C ATOM 517 CG LYS A 34 7.376 9.244 -1.672 1.00 2.88 C ATOM 518 CD LYS A 34 8.813 9.648 -1.404 1.00 3.44 C ATOM 519 CE LYS A 34 9.223 9.339 0.029 1.00 3.73 C ATOM 520 NZ LYS A 34 8.359 10.034 1.021 1.00 4.48 N ATOM 0 H LYS A 34 5.558 7.464 -4.725 1.00 0.94 H new ATOM 0 HA LYS A 34 6.708 9.284 -5.120 1.00 1.45 H new ATOM 0 HB2 LYS A 34 7.387 10.680 -3.261 1.00 2.17 H new ATOM 0 HB3 LYS A 34 5.819 9.958 -2.958 1.00 2.17 H new ATOM 0 HG2 LYS A 34 6.734 9.646 -0.888 1.00 2.88 H new ATOM 0 HG3 LYS A 34 7.291 8.158 -1.628 1.00 2.88 H new ATOM 0 HD2 LYS A 34 9.474 9.123 -2.094 1.00 3.44 H new ATOM 0 HD3 LYS A 34 8.934 10.714 -1.596 1.00 3.44 H new ATOM 0 HE2 LYS A 34 9.173 8.263 0.196 1.00 3.73 H new ATOM 0 HE3 LYS A 34 10.260 9.637 0.181 1.00 3.73 H new ATOM 0 HZ1 LYS A 34 8.943 10.661 1.610 1.00 4.48 H new ATOM 0 HZ2 LYS A 34 7.641 10.597 0.522 1.00 4.48 H new ATOM 0 HZ3 LYS A 34 7.889 9.330 1.625 1.00 4.48 H new ATOM 534 N ILE A 35 8.980 7.331 -4.214 1.00 1.35 N ATOM 535 CA ILE A 35 10.219 6.715 -4.623 1.00 1.63 C ATOM 536 C ILE A 35 11.450 7.581 -4.394 1.00 1.96 C ATOM 537 O ILE A 35 11.417 8.608 -3.717 1.00 2.64 O ATOM 538 CB ILE A 35 10.166 6.242 -6.096 1.00 2.12 C ATOM 539 CG1 ILE A 35 8.749 6.262 -6.654 1.00 2.74 C ATOM 540 CG2 ILE A 35 10.657 4.814 -6.163 1.00 2.59 C ATOM 541 CD1 ILE A 35 8.682 6.210 -8.164 1.00 3.76 C ATOM 0 H ILE A 35 8.428 6.723 -3.609 1.00 1.35 H new ATOM 0 HA ILE A 35 10.325 5.847 -3.972 1.00 1.63 H new ATOM 0 HB ILE A 35 10.785 6.921 -6.682 1.00 2.12 H new ATOM 0 HG12 ILE A 35 8.197 5.415 -6.247 1.00 2.74 H new ATOM 0 HG13 ILE A 35 8.246 7.166 -6.309 1.00 2.74 H new ATOM 0 HG21 ILE A 35 10.625 4.466 -7.196 1.00 2.59 H new ATOM 0 HG22 ILE A 35 11.682 4.764 -5.794 1.00 2.59 H new ATOM 0 HG23 ILE A 35 10.019 4.180 -5.547 1.00 2.59 H new ATOM 0 HD11 ILE A 35 7.640 6.228 -8.483 1.00 3.76 H new ATOM 0 HD12 ILE A 35 9.204 7.071 -8.581 1.00 3.76 H new ATOM 0 HD13 ILE A 35 9.154 5.293 -8.518 1.00 3.76 H new ATOM 553 N ASP A 36 12.544 7.091 -4.927 1.00 2.13 N ATOM 554 CA ASP A 36 13.842 7.704 -4.779 1.00 2.80 C ATOM 555 C ASP A 36 14.693 7.229 -5.926 1.00 3.12 C ATOM 556 O ASP A 36 15.260 8.014 -6.684 1.00 3.82 O ATOM 557 CB ASP A 36 14.479 7.269 -3.463 1.00 3.08 C ATOM 558 CG ASP A 36 15.679 8.121 -3.094 1.00 3.97 C ATOM 559 OD1 ASP A 36 15.500 9.154 -2.419 1.00 4.62 O ATOM 560 OD2 ASP A 36 16.809 7.758 -3.478 1.00 4.20 O ATOM 0 H ASP A 36 12.557 6.238 -5.487 1.00 2.13 H new ATOM 0 HA ASP A 36 13.754 8.790 -4.777 1.00 2.80 H new ATOM 0 HB2 ASP A 36 13.737 7.326 -2.667 1.00 3.08 H new ATOM 0 HB3 ASP A 36 14.786 6.226 -3.538 1.00 3.08 H new ATOM 565 N ILE A 37 14.680 5.908 -6.073 1.00 2.97 N ATOM 566 CA ILE A 37 15.475 5.198 -7.076 1.00 3.62 C ATOM 567 C ILE A 37 15.042 3.751 -7.181 1.00 3.68 C ATOM 568 O ILE A 37 15.642 2.960 -7.908 1.00 4.36 O ATOM 569 CB ILE A 37 16.952 5.142 -6.688 1.00 4.24 C ATOM 570 CG1 ILE A 37 17.026 4.693 -5.238 1.00 4.13 C ATOM 571 CG2 ILE A 37 17.688 6.451 -6.943 1.00 4.75 C ATOM 572 CD1 ILE A 37 18.367 4.928 -4.571 1.00 5.00 C ATOM 0 H ILE A 37 14.111 5.291 -5.493 1.00 2.97 H new ATOM 0 HA ILE A 37 15.328 5.742 -8.009 1.00 3.62 H new ATOM 0 HB ILE A 37 17.471 4.425 -7.324 1.00 4.24 H new ATOM 0 HG12 ILE A 37 16.256 5.216 -4.670 1.00 4.13 H new ATOM 0 HG13 ILE A 37 16.792 3.630 -5.188 1.00 4.13 H new ATOM 0 HG21 ILE A 37 18.732 6.345 -6.647 1.00 4.75 H new ATOM 0 HG22 ILE A 37 17.635 6.698 -8.003 1.00 4.75 H new ATOM 0 HG23 ILE A 37 17.225 7.248 -6.362 1.00 4.75 H new ATOM 0 HD11 ILE A 37 18.327 4.577 -3.540 1.00 5.00 H new ATOM 0 HD12 ILE A 37 19.142 4.383 -5.110 1.00 5.00 H new ATOM 0 HD13 ILE A 37 18.598 5.993 -4.583 1.00 5.00 H new ATOM 584 N GLY A 38 13.985 3.414 -6.482 1.00 3.22 N ATOM 585 CA GLY A 38 13.662 2.033 -6.277 1.00 3.64 C ATOM 586 C GLY A 38 12.305 1.920 -5.692 1.00 3.45 C ATOM 587 O GLY A 38 11.393 1.341 -6.278 1.00 4.13 O ATOM 0 H GLY A 38 13.341 4.076 -6.050 1.00 3.22 H new ATOM 0 HA2 GLY A 38 13.707 1.495 -7.224 1.00 3.64 H new ATOM 0 HA3 GLY A 38 14.394 1.573 -5.614 1.00 3.64 H new ATOM 591 N ASP A 39 12.180 2.551 -4.547 1.00 2.80 N ATOM 592 CA ASP A 39 10.961 2.531 -3.785 1.00 2.71 C ATOM 593 C ASP A 39 11.070 3.353 -2.557 1.00 2.33 C ATOM 594 O ASP A 39 11.938 3.139 -1.716 1.00 2.74 O ATOM 595 CB ASP A 39 10.598 1.125 -3.437 1.00 3.05 C ATOM 596 CG ASP A 39 9.282 1.031 -2.728 1.00 3.76 C ATOM 597 OD1 ASP A 39 8.244 1.144 -3.396 1.00 4.31 O ATOM 598 OD2 ASP A 39 9.296 0.847 -1.499 1.00 4.14 O ATOM 0 H ASP A 39 12.929 3.095 -4.119 1.00 2.80 H new ATOM 0 HA ASP A 39 10.174 2.964 -4.402 1.00 2.71 H new ATOM 0 HB2 ASP A 39 10.560 0.527 -4.348 1.00 3.05 H new ATOM 0 HB3 ASP A 39 11.378 0.697 -2.807 1.00 3.05 H new ATOM 603 N VAL A 40 10.164 4.307 -2.542 1.00 1.99 N ATOM 604 CA VAL A 40 9.873 5.219 -1.442 1.00 2.05 C ATOM 605 C VAL A 40 11.081 5.986 -0.962 1.00 2.30 C ATOM 606 O VAL A 40 11.191 7.196 -1.123 1.00 2.96 O ATOM 607 CB VAL A 40 9.141 4.504 -0.270 1.00 1.94 C ATOM 608 CG1 VAL A 40 9.878 3.318 0.326 1.00 2.24 C ATOM 609 CG2 VAL A 40 8.824 5.486 0.813 1.00 2.34 C ATOM 0 H VAL A 40 9.567 4.483 -3.350 1.00 1.99 H new ATOM 0 HA VAL A 40 9.190 5.963 -1.851 1.00 2.05 H new ATOM 0 HB VAL A 40 8.233 4.095 -0.713 1.00 1.94 H new ATOM 0 HG11 VAL A 40 9.285 2.890 1.134 1.00 2.24 H new ATOM 0 HG12 VAL A 40 10.038 2.564 -0.445 1.00 2.24 H new ATOM 0 HG13 VAL A 40 10.841 3.647 0.717 1.00 2.24 H new ATOM 0 HG21 VAL A 40 8.312 4.975 1.629 1.00 2.34 H new ATOM 0 HG22 VAL A 40 9.748 5.928 1.185 1.00 2.34 H new ATOM 0 HG23 VAL A 40 8.181 6.271 0.415 1.00 2.34 H new ATOM 619 N THR A 41 11.970 5.254 -0.418 1.00 2.14 N ATOM 620 CA THR A 41 13.198 5.783 0.150 1.00 2.64 C ATOM 621 C THR A 41 14.247 4.705 0.225 1.00 2.56 C ATOM 622 O THR A 41 15.316 4.851 -0.367 1.00 2.86 O ATOM 623 CB THR A 41 12.980 6.427 1.543 1.00 3.16 C ATOM 624 OG1 THR A 41 11.948 7.418 1.474 1.00 3.46 O ATOM 625 CG2 THR A 41 14.261 7.070 2.051 1.00 3.83 C ATOM 0 H THR A 41 11.886 4.240 -0.340 1.00 2.14 H new ATOM 0 HA THR A 41 13.543 6.575 -0.515 1.00 2.64 H new ATOM 0 HB THR A 41 12.684 5.638 2.234 1.00 3.16 H new ATOM 0 HG1 THR A 41 11.818 7.817 2.360 1.00 3.46 H new ATOM 0 HG21 THR A 41 14.082 7.515 3.030 1.00 3.83 H new ATOM 0 HG22 THR A 41 15.040 6.312 2.134 1.00 3.83 H new ATOM 0 HG23 THR A 41 14.581 7.844 1.354 1.00 3.83 H new ATOM 633 N PRO A 42 13.986 3.599 0.928 1.00 2.63 N ATOM 634 CA PRO A 42 14.957 2.543 1.010 1.00 2.78 C ATOM 635 C PRO A 42 15.087 1.718 -0.271 1.00 2.23 C ATOM 636 O PRO A 42 15.735 0.670 -0.243 1.00 2.68 O ATOM 637 CB PRO A 42 14.472 1.676 2.169 1.00 3.58 C ATOM 638 CG PRO A 42 13.006 1.902 2.202 1.00 3.83 C ATOM 639 CD PRO A 42 12.806 3.326 1.770 1.00 3.17 C ATOM 0 HA PRO A 42 15.956 2.953 1.159 1.00 2.78 H new ATOM 0 HB2 PRO A 42 14.710 0.625 2.007 1.00 3.58 H new ATOM 0 HB3 PRO A 42 14.941 1.968 3.109 1.00 3.58 H new ATOM 0 HG2 PRO A 42 12.488 1.214 1.534 1.00 3.83 H new ATOM 0 HG3 PRO A 42 12.606 1.736 3.203 1.00 3.83 H new ATOM 0 HD2 PRO A 42 11.878 3.450 1.212 1.00 3.17 H new ATOM 0 HD3 PRO A 42 12.757 4.002 2.624 1.00 3.17 H new ATOM 647 N ASP A 43 14.422 2.138 -1.375 1.00 1.68 N ATOM 648 CA ASP A 43 14.751 1.606 -2.697 1.00 2.02 C ATOM 649 C ASP A 43 14.055 0.270 -2.869 1.00 1.92 C ATOM 650 O ASP A 43 14.198 -0.432 -3.868 1.00 2.45 O ATOM 651 CB ASP A 43 16.282 1.522 -2.866 1.00 2.73 C ATOM 652 CG ASP A 43 16.735 0.752 -4.086 1.00 3.63 C ATOM 653 OD1 ASP A 43 16.676 1.300 -5.205 1.00 4.26 O ATOM 654 OD2 ASP A 43 17.177 -0.402 -3.918 1.00 4.00 O ATOM 0 H ASP A 43 13.672 2.829 -1.367 1.00 1.68 H new ATOM 0 HA ASP A 43 14.394 2.268 -3.486 1.00 2.02 H new ATOM 0 HB2 ASP A 43 16.685 2.533 -2.919 1.00 2.73 H new ATOM 0 HB3 ASP A 43 16.708 1.055 -1.978 1.00 2.73 H new ATOM 659 N GLY A 44 13.239 -0.041 -1.883 1.00 1.56 N ATOM 660 CA GLY A 44 12.392 -1.191 -1.978 1.00 1.72 C ATOM 661 C GLY A 44 11.797 -1.573 -0.659 1.00 1.52 C ATOM 662 O GLY A 44 12.115 -2.620 -0.094 1.00 2.01 O ATOM 0 H GLY A 44 13.151 0.488 -1.016 1.00 1.56 H new ATOM 0 HA2 GLY A 44 11.591 -0.991 -2.690 1.00 1.72 H new ATOM 0 HA3 GLY A 44 12.966 -2.030 -2.371 1.00 1.72 H new ATOM 666 N ARG A 45 10.925 -0.714 -0.177 1.00 1.08 N ATOM 667 CA ARG A 45 10.170 -0.983 1.011 1.00 1.04 C ATOM 668 C ARG A 45 8.950 -1.782 0.613 1.00 0.95 C ATOM 669 O ARG A 45 8.814 -2.952 0.968 1.00 1.30 O ATOM 670 CB ARG A 45 9.729 0.326 1.659 1.00 1.03 C ATOM 671 CG ARG A 45 9.477 0.225 3.150 1.00 1.37 C ATOM 672 CD ARG A 45 10.746 -0.120 3.910 1.00 1.78 C ATOM 673 NE ARG A 45 10.555 -0.035 5.353 1.00 2.21 N ATOM 674 CZ ARG A 45 11.409 -0.513 6.258 1.00 2.73 C ATOM 675 NH1 ARG A 45 12.552 -1.075 5.873 1.00 3.14 N ATOM 676 NH2 ARG A 45 11.131 -0.412 7.550 1.00 3.34 N ATOM 0 H ARG A 45 10.725 0.190 -0.604 1.00 1.08 H new ATOM 0 HA ARG A 45 10.779 -1.536 1.726 1.00 1.04 H new ATOM 0 HB2 ARG A 45 10.493 1.082 1.481 1.00 1.03 H new ATOM 0 HB3 ARG A 45 8.818 0.672 1.170 1.00 1.03 H new ATOM 0 HG2 ARG A 45 9.078 1.171 3.517 1.00 1.37 H new ATOM 0 HG3 ARG A 45 8.720 -0.536 3.341 1.00 1.37 H new ATOM 0 HD2 ARG A 45 11.066 -1.128 3.645 1.00 1.78 H new ATOM 0 HD3 ARG A 45 11.545 0.557 3.609 1.00 1.78 H new ATOM 0 HE ARG A 45 9.709 0.422 5.694 1.00 2.21 H new ATOM 0 HH11 ARG A 45 12.779 -1.142 4.881 1.00 3.14 H new ATOM 0 HH12 ARG A 45 13.202 -1.439 6.570 1.00 3.14 H new ATOM 0 HH21 ARG A 45 10.263 0.032 7.852 1.00 3.34 H new ATOM 0 HH22 ARG A 45 11.785 -0.778 8.242 1.00 3.34 H new ATOM 690 N PHE A 46 8.091 -1.151 -0.176 1.00 0.77 N ATOM 691 CA PHE A 46 6.841 -1.728 -0.544 1.00 0.81 C ATOM 692 C PHE A 46 6.736 -2.022 -2.045 1.00 0.98 C ATOM 693 O PHE A 46 6.894 -1.149 -2.884 1.00 1.61 O ATOM 694 CB PHE A 46 5.717 -0.820 -0.068 1.00 1.33 C ATOM 695 CG PHE A 46 5.640 0.593 -0.621 1.00 1.09 C ATOM 696 CD1 PHE A 46 6.679 1.522 -0.487 1.00 1.27 C ATOM 697 CD2 PHE A 46 4.457 1.020 -1.199 1.00 1.28 C ATOM 698 CE1 PHE A 46 6.506 2.835 -0.929 1.00 1.79 C ATOM 699 CE2 PHE A 46 4.301 2.302 -1.643 1.00 1.77 C ATOM 700 CZ PHE A 46 5.317 3.203 -1.500 1.00 2.07 C ATOM 0 H PHE A 46 8.257 -0.225 -0.570 1.00 0.77 H new ATOM 0 HA PHE A 46 6.757 -2.699 -0.055 1.00 0.81 H new ATOM 0 HB2 PHE A 46 4.773 -1.316 -0.294 1.00 1.33 H new ATOM 0 HB3 PHE A 46 5.787 -0.747 1.017 1.00 1.33 H new ATOM 0 HD1 PHE A 46 7.616 1.222 -0.041 1.00 1.27 H new ATOM 0 HD2 PHE A 46 3.638 0.323 -1.301 1.00 1.28 H new ATOM 0 HE1 PHE A 46 7.304 3.555 -0.821 1.00 1.79 H new ATOM 0 HE2 PHE A 46 3.374 2.603 -2.107 1.00 1.77 H new ATOM 0 HZ PHE A 46 5.181 4.219 -1.841 1.00 2.07 H new ATOM 710 N SER A 47 6.449 -3.274 -2.365 1.00 0.83 N ATOM 711 CA SER A 47 6.276 -3.702 -3.748 1.00 1.07 C ATOM 712 C SER A 47 4.789 -3.855 -4.045 1.00 1.07 C ATOM 713 O SER A 47 4.172 -4.852 -3.674 1.00 1.22 O ATOM 714 CB SER A 47 7.011 -5.024 -3.993 1.00 1.34 C ATOM 715 OG SER A 47 6.962 -5.397 -5.358 1.00 1.91 O ATOM 0 H SER A 47 6.330 -4.020 -1.679 1.00 0.83 H new ATOM 0 HA SER A 47 6.699 -2.951 -4.414 1.00 1.07 H new ATOM 0 HB2 SER A 47 8.050 -4.928 -3.677 1.00 1.34 H new ATOM 0 HB3 SER A 47 6.564 -5.809 -3.383 1.00 1.34 H new ATOM 0 HG SER A 47 7.440 -6.243 -5.483 1.00 1.91 H new ATOM 721 N ILE A 48 4.226 -2.854 -4.703 1.00 1.27 N ATOM 722 CA ILE A 48 2.786 -2.766 -4.909 1.00 1.50 C ATOM 723 C ILE A 48 2.234 -3.895 -5.794 1.00 1.43 C ATOM 724 O ILE A 48 2.669 -4.065 -6.930 1.00 1.75 O ATOM 725 CB ILE A 48 2.403 -1.373 -5.497 1.00 2.21 C ATOM 726 CG1 ILE A 48 3.186 -1.053 -6.776 1.00 2.84 C ATOM 727 CG2 ILE A 48 2.641 -0.273 -4.471 1.00 2.84 C ATOM 728 CD1 ILE A 48 2.441 -1.392 -8.045 1.00 3.19 C ATOM 0 H ILE A 48 4.752 -2.080 -5.109 1.00 1.27 H new ATOM 0 HA ILE A 48 2.323 -2.885 -3.929 1.00 1.50 H new ATOM 0 HB ILE A 48 1.343 -1.417 -5.749 1.00 2.21 H new ATOM 0 HG12 ILE A 48 3.434 0.008 -6.783 1.00 2.84 H new ATOM 0 HG13 ILE A 48 4.128 -1.601 -6.761 1.00 2.84 H new ATOM 0 HG21 ILE A 48 2.368 0.691 -4.901 1.00 2.84 H new ATOM 0 HG22 ILE A 48 2.032 -0.462 -3.587 1.00 2.84 H new ATOM 0 HG23 ILE A 48 3.694 -0.259 -4.190 1.00 2.84 H new ATOM 0 HD11 ILE A 48 3.057 -1.138 -8.908 1.00 3.19 H new ATOM 0 HD12 ILE A 48 2.216 -2.458 -8.061 1.00 3.19 H new ATOM 0 HD13 ILE A 48 1.511 -0.824 -8.084 1.00 3.19 H new ATOM 740 N ASP A 49 1.324 -4.718 -5.248 1.00 1.31 N ATOM 741 CA ASP A 49 0.482 -5.557 -6.116 1.00 1.69 C ATOM 742 C ASP A 49 -0.787 -6.032 -5.419 1.00 1.64 C ATOM 743 O ASP A 49 -0.796 -6.373 -4.255 1.00 1.41 O ATOM 744 CB ASP A 49 1.242 -6.784 -6.597 1.00 2.12 C ATOM 745 CG ASP A 49 0.577 -7.453 -7.787 1.00 2.77 C ATOM 746 OD1 ASP A 49 -0.483 -8.086 -7.613 1.00 3.22 O ATOM 747 OD2 ASP A 49 1.127 -7.359 -8.904 1.00 3.31 O ATOM 0 H ASP A 49 1.155 -4.820 -4.247 1.00 1.31 H new ATOM 0 HA ASP A 49 0.206 -4.924 -6.960 1.00 1.69 H new ATOM 0 HB2 ASP A 49 2.257 -6.495 -6.868 1.00 2.12 H new ATOM 0 HB3 ASP A 49 1.322 -7.501 -5.780 1.00 2.12 H new ATOM 752 N THR A 50 -1.849 -6.021 -6.189 1.00 2.02 N ATOM 753 CA THR A 50 -3.160 -6.578 -5.837 1.00 2.18 C ATOM 754 C THR A 50 -3.139 -7.983 -5.193 1.00 2.22 C ATOM 755 O THR A 50 -3.793 -8.207 -4.179 1.00 2.15 O ATOM 756 CB THR A 50 -4.045 -6.648 -7.092 1.00 2.76 C ATOM 757 OG1 THR A 50 -3.783 -5.524 -7.943 1.00 3.22 O ATOM 758 CG2 THR A 50 -5.521 -6.666 -6.721 1.00 3.25 C ATOM 0 H THR A 50 -1.836 -5.608 -7.122 1.00 2.02 H new ATOM 0 HA THR A 50 -3.552 -5.898 -5.081 1.00 2.18 H new ATOM 0 HB THR A 50 -3.806 -7.572 -7.619 1.00 2.76 H new ATOM 0 HG1 THR A 50 -3.123 -5.775 -8.623 1.00 3.22 H new ATOM 0 HG21 THR A 50 -6.124 -6.716 -7.628 1.00 3.25 H new ATOM 0 HG22 THR A 50 -5.729 -7.536 -6.099 1.00 3.25 H new ATOM 0 HG23 THR A 50 -5.769 -5.759 -6.170 1.00 3.25 H new ATOM 766 N LEU A 51 -2.370 -8.903 -5.786 1.00 2.53 N ATOM 767 CA LEU A 51 -2.714 -10.344 -5.788 1.00 2.91 C ATOM 768 C LEU A 51 -3.010 -10.986 -4.418 1.00 2.86 C ATOM 769 O LEU A 51 -3.936 -11.791 -4.322 1.00 3.11 O ATOM 770 CB LEU A 51 -1.607 -11.152 -6.492 1.00 3.32 C ATOM 771 CG LEU A 51 -0.347 -11.457 -5.663 1.00 3.88 C ATOM 772 CD1 LEU A 51 0.537 -12.448 -6.402 1.00 4.31 C ATOM 773 CD2 LEU A 51 0.439 -10.190 -5.358 1.00 4.45 C ATOM 0 H LEU A 51 -1.502 -8.682 -6.274 1.00 2.53 H new ATOM 0 HA LEU A 51 -3.660 -10.384 -6.328 1.00 2.91 H new ATOM 0 HB2 LEU A 51 -2.034 -12.098 -6.824 1.00 3.32 H new ATOM 0 HB3 LEU A 51 -1.304 -10.608 -7.386 1.00 3.32 H new ATOM 0 HG LEU A 51 -0.668 -11.892 -4.716 1.00 3.88 H new ATOM 0 HD11 LEU A 51 1.426 -12.657 -5.807 1.00 4.31 H new ATOM 0 HD12 LEU A 51 -0.014 -13.374 -6.568 1.00 4.31 H new ATOM 0 HD13 LEU A 51 0.834 -12.025 -7.362 1.00 4.31 H new ATOM 0 HD21 LEU A 51 1.322 -10.442 -4.771 1.00 4.45 H new ATOM 0 HD22 LEU A 51 0.746 -9.719 -6.292 1.00 4.45 H new ATOM 0 HD23 LEU A 51 -0.188 -9.500 -4.792 1.00 4.45 H new ATOM 785 N ARG A 52 -2.259 -10.658 -3.374 1.00 2.70 N ATOM 786 CA ARG A 52 -2.524 -11.241 -2.048 1.00 2.89 C ATOM 787 C ARG A 52 -3.910 -10.824 -1.547 1.00 2.74 C ATOM 788 O ARG A 52 -4.772 -11.650 -1.243 1.00 3.03 O ATOM 789 CB ARG A 52 -1.445 -10.818 -1.046 1.00 3.01 C ATOM 790 CG ARG A 52 -0.039 -11.245 -1.437 1.00 3.73 C ATOM 791 CD ARG A 52 0.226 -12.708 -1.116 1.00 4.23 C ATOM 792 NE ARG A 52 0.681 -12.897 0.264 1.00 4.78 N ATOM 793 CZ ARG A 52 0.581 -14.045 0.935 1.00 5.52 C ATOM 794 NH1 ARG A 52 -0.047 -15.087 0.398 1.00 5.84 N ATOM 795 NH2 ARG A 52 1.111 -14.154 2.149 1.00 6.26 N ATOM 0 H ARG A 52 -1.475 -10.006 -3.408 1.00 2.70 H new ATOM 0 HA ARG A 52 -2.500 -12.327 -2.141 1.00 2.89 H new ATOM 0 HB2 ARG A 52 -1.468 -9.734 -0.939 1.00 3.01 H new ATOM 0 HB3 ARG A 52 -1.684 -11.240 -0.070 1.00 3.01 H new ATOM 0 HG2 ARG A 52 0.107 -11.076 -2.504 1.00 3.73 H new ATOM 0 HG3 ARG A 52 0.687 -10.622 -0.914 1.00 3.73 H new ATOM 0 HD2 ARG A 52 -0.684 -13.285 -1.279 1.00 4.23 H new ATOM 0 HD3 ARG A 52 0.978 -13.098 -1.802 1.00 4.23 H new ATOM 0 HE ARG A 52 1.101 -12.100 0.742 1.00 4.78 H new ATOM 0 HH11 ARG A 52 -0.456 -15.011 -0.533 1.00 5.84 H new ATOM 0 HH12 ARG A 52 -0.119 -15.962 0.917 1.00 5.84 H new ATOM 0 HH21 ARG A 52 1.594 -13.359 2.568 1.00 6.26 H new ATOM 0 HH22 ARG A 52 1.034 -15.032 2.662 1.00 6.26 H new ATOM 809 N CYS A 53 -4.068 -9.519 -1.471 1.00 2.45 N ATOM 810 CA CYS A 53 -5.276 -8.838 -1.031 1.00 2.49 C ATOM 811 C CYS A 53 -6.436 -9.084 -2.006 1.00 2.65 C ATOM 812 O CYS A 53 -6.224 -9.597 -3.108 1.00 2.79 O ATOM 813 CB CYS A 53 -4.998 -7.359 -0.831 1.00 2.60 C ATOM 814 SG CYS A 53 -6.339 -6.469 -0.037 1.00 3.04 S ATOM 0 H CYS A 53 -3.324 -8.870 -1.726 1.00 2.45 H new ATOM 0 HA CYS A 53 -5.583 -9.250 -0.070 1.00 2.49 H new ATOM 0 HB2 CYS A 53 -4.095 -7.247 -0.231 1.00 2.60 H new ATOM 0 HB3 CYS A 53 -4.796 -6.903 -1.800 1.00 2.60 H new ATOM 0 HG CYS A 53 -6.012 -5.218 0.094 1.00 3.04 H new ATOM 819 N VAL A 54 -7.662 -8.739 -1.585 1.00 2.91 N ATOM 820 CA VAL A 54 -8.908 -9.245 -2.180 1.00 3.32 C ATOM 821 C VAL A 54 -9.065 -10.709 -1.799 1.00 3.50 C ATOM 822 O VAL A 54 -9.681 -11.523 -2.493 1.00 4.01 O ATOM 823 CB VAL A 54 -8.960 -9.080 -3.727 1.00 3.67 C ATOM 824 CG1 VAL A 54 -10.361 -9.342 -4.263 1.00 4.32 C ATOM 825 CG2 VAL A 54 -8.497 -7.694 -4.152 1.00 3.77 C ATOM 0 H VAL A 54 -7.818 -8.092 -0.812 1.00 2.91 H new ATOM 0 HA VAL A 54 -9.733 -8.650 -1.787 1.00 3.32 H new ATOM 0 HB VAL A 54 -8.280 -9.819 -4.150 1.00 3.67 H new ATOM 0 HG11 VAL A 54 -10.365 -9.219 -5.346 1.00 4.32 H new ATOM 0 HG12 VAL A 54 -10.662 -10.359 -4.012 1.00 4.32 H new ATOM 0 HG13 VAL A 54 -11.060 -8.636 -3.815 1.00 4.32 H new ATOM 0 HG21 VAL A 54 -8.545 -7.611 -5.238 1.00 3.77 H new ATOM 0 HG22 VAL A 54 -9.143 -6.941 -3.702 1.00 3.77 H new ATOM 0 HG23 VAL A 54 -7.470 -7.536 -3.821 1.00 3.77 H new ATOM 835 N GLY A 55 -8.461 -11.023 -0.668 1.00 3.31 N ATOM 836 CA GLY A 55 -8.511 -12.350 -0.129 1.00 3.81 C ATOM 837 C GLY A 55 -9.218 -12.438 1.215 1.00 3.97 C ATOM 838 O GLY A 55 -8.585 -12.812 2.203 1.00 4.19 O ATOM 0 H GLY A 55 -7.926 -10.361 -0.106 1.00 3.31 H new ATOM 0 HA2 GLY A 55 -9.018 -13.002 -0.840 1.00 3.81 H new ATOM 0 HA3 GLY A 55 -7.494 -12.727 -0.020 1.00 3.81 H new ATOM 842 N GLY A 56 -10.526 -12.137 1.272 1.00 4.09 N ATOM 843 CA GLY A 56 -11.255 -12.386 2.513 1.00 4.39 C ATOM 844 C GLY A 56 -10.772 -11.583 3.718 1.00 4.05 C ATOM 845 O GLY A 56 -10.391 -12.172 4.733 1.00 4.42 O ATOM 0 H GLY A 56 -11.074 -11.740 0.509 1.00 4.09 H new ATOM 0 HA2 GLY A 56 -12.310 -12.165 2.348 1.00 4.39 H new ATOM 0 HA3 GLY A 56 -11.185 -13.447 2.751 1.00 4.39 H new ATOM 849 N CYS A 57 -10.781 -10.245 3.639 1.00 3.52 N ATOM 850 CA CYS A 57 -9.980 -9.432 4.554 1.00 3.24 C ATOM 851 C CYS A 57 -10.844 -8.300 5.111 1.00 3.09 C ATOM 852 O CYS A 57 -10.680 -7.891 6.260 1.00 3.16 O ATOM 853 CB CYS A 57 -8.913 -8.648 3.788 1.00 2.99 C ATOM 854 SG CYS A 57 -8.321 -9.455 2.297 1.00 3.26 S ATOM 0 H CYS A 57 -11.326 -9.713 2.961 1.00 3.52 H new ATOM 0 HA CYS A 57 -9.574 -10.115 5.300 1.00 3.24 H new ATOM 0 HB2 CYS A 57 -9.319 -7.672 3.521 1.00 2.99 H new ATOM 0 HB3 CYS A 57 -8.066 -8.470 4.450 1.00 2.99 H new ATOM 0 HG CYS A 57 -7.424 -8.707 1.726 1.00 3.26 H new ATOM 859 N ALA A 58 -11.756 -7.817 4.271 1.00 3.13 N ATOM 860 CA ALA A 58 -12.439 -6.538 4.464 1.00 3.16 C ATOM 861 C ALA A 58 -13.056 -6.316 5.852 1.00 3.34 C ATOM 862 O ALA A 58 -13.188 -5.165 6.267 1.00 3.37 O ATOM 863 CB ALA A 58 -13.510 -6.373 3.399 1.00 3.64 C ATOM 0 H ALA A 58 -12.046 -8.308 3.426 1.00 3.13 H new ATOM 0 HA ALA A 58 -11.659 -5.781 4.377 1.00 3.16 H new ATOM 0 HB1 ALA A 58 -14.020 -5.420 3.541 1.00 3.64 H new ATOM 0 HB2 ALA A 58 -13.048 -6.394 2.412 1.00 3.64 H new ATOM 0 HB3 ALA A 58 -14.231 -7.186 3.479 1.00 3.64 H new ATOM 869 N LEU A 59 -13.466 -7.364 6.571 1.00 3.64 N ATOM 870 CA LEU A 59 -14.012 -7.138 7.913 1.00 3.95 C ATOM 871 C LEU A 59 -12.917 -6.788 8.933 1.00 3.73 C ATOM 872 O LEU A 59 -13.179 -6.708 10.137 1.00 4.11 O ATOM 873 CB LEU A 59 -14.779 -8.376 8.382 1.00 4.52 C ATOM 874 CG LEU A 59 -16.044 -8.703 7.585 1.00 4.95 C ATOM 875 CD1 LEU A 59 -16.698 -9.965 8.124 1.00 5.44 C ATOM 876 CD2 LEU A 59 -17.019 -7.537 7.631 1.00 5.35 C ATOM 0 H LEU A 59 -13.434 -8.337 6.266 1.00 3.64 H new ATOM 0 HA LEU A 59 -14.688 -6.286 7.849 1.00 3.95 H new ATOM 0 HB2 LEU A 59 -14.110 -9.235 8.339 1.00 4.52 H new ATOM 0 HB3 LEU A 59 -15.054 -8.238 9.428 1.00 4.52 H new ATOM 0 HG LEU A 59 -15.763 -8.875 6.546 1.00 4.95 H new ATOM 0 HD11 LEU A 59 -17.596 -10.184 7.547 1.00 5.44 H new ATOM 0 HD12 LEU A 59 -16.001 -10.799 8.042 1.00 5.44 H new ATOM 0 HD13 LEU A 59 -16.966 -9.818 9.170 1.00 5.44 H new ATOM 0 HD21 LEU A 59 -17.913 -7.787 7.059 1.00 5.35 H new ATOM 0 HD22 LEU A 59 -17.295 -7.334 8.666 1.00 5.35 H new ATOM 0 HD23 LEU A 59 -16.549 -6.652 7.201 1.00 5.35 H new ATOM 888 N ALA A 60 -11.697 -6.608 8.449 1.00 3.22 N ATOM 889 CA ALA A 60 -10.651 -5.873 9.143 1.00 3.14 C ATOM 890 C ALA A 60 -10.270 -4.678 8.282 1.00 2.75 C ATOM 891 O ALA A 60 -10.548 -4.693 7.081 1.00 2.52 O ATOM 892 CB ALA A 60 -9.445 -6.773 9.392 1.00 3.17 C ATOM 0 H ALA A 60 -11.401 -6.976 7.545 1.00 3.22 H new ATOM 0 HA ALA A 60 -11.007 -5.531 10.115 1.00 3.14 H new ATOM 0 HB1 ALA A 60 -8.671 -6.209 9.912 1.00 3.17 H new ATOM 0 HB2 ALA A 60 -9.746 -7.624 10.003 1.00 3.17 H new ATOM 0 HB3 ALA A 60 -9.055 -7.131 8.439 1.00 3.17 H new ATOM 898 N PRO A 61 -9.631 -3.628 8.810 1.00 2.94 N ATOM 899 CA PRO A 61 -8.980 -2.689 7.914 1.00 2.76 C ATOM 900 C PRO A 61 -7.701 -3.326 7.376 1.00 2.12 C ATOM 901 O PRO A 61 -6.789 -3.647 8.142 1.00 2.13 O ATOM 902 CB PRO A 61 -8.668 -1.494 8.821 1.00 3.40 C ATOM 903 CG PRO A 61 -8.609 -2.057 10.209 1.00 3.83 C ATOM 904 CD PRO A 61 -9.507 -3.269 10.230 1.00 3.56 C ATOM 0 HA PRO A 61 -9.579 -2.402 7.049 1.00 2.76 H new ATOM 0 HB2 PRO A 61 -7.722 -1.027 8.545 1.00 3.40 H new ATOM 0 HB3 PRO A 61 -9.438 -0.727 8.740 1.00 3.40 H new ATOM 0 HG2 PRO A 61 -7.587 -2.329 10.472 1.00 3.83 H new ATOM 0 HG3 PRO A 61 -8.940 -1.319 10.939 1.00 3.83 H new ATOM 0 HD2 PRO A 61 -9.072 -4.081 10.813 1.00 3.56 H new ATOM 0 HD3 PRO A 61 -10.477 -3.043 10.673 1.00 3.56 H new ATOM 912 N ILE A 62 -7.625 -3.510 6.072 1.00 1.88 N ATOM 913 CA ILE A 62 -6.456 -4.140 5.485 1.00 1.44 C ATOM 914 C ILE A 62 -5.624 -3.178 4.646 1.00 1.43 C ATOM 915 O ILE A 62 -6.160 -2.475 3.789 1.00 1.92 O ATOM 916 CB ILE A 62 -6.858 -5.374 4.639 1.00 1.76 C ATOM 917 CG1 ILE A 62 -5.625 -6.047 4.022 1.00 2.26 C ATOM 918 CG2 ILE A 62 -7.852 -4.985 3.559 1.00 2.41 C ATOM 919 CD1 ILE A 62 -4.685 -6.651 5.045 1.00 2.69 C ATOM 0 H ILE A 62 -8.348 -3.237 5.406 1.00 1.88 H new ATOM 0 HA ILE A 62 -5.832 -4.463 6.318 1.00 1.44 H new ATOM 0 HB ILE A 62 -7.337 -6.093 5.304 1.00 1.76 H new ATOM 0 HG12 ILE A 62 -5.953 -6.829 3.337 1.00 2.26 H new ATOM 0 HG13 ILE A 62 -5.080 -5.313 3.429 1.00 2.26 H new ATOM 0 HG21 ILE A 62 -8.121 -5.867 2.977 1.00 2.41 H new ATOM 0 HG22 ILE A 62 -8.747 -4.569 4.021 1.00 2.41 H new ATOM 0 HG23 ILE A 62 -7.403 -4.240 2.902 1.00 2.41 H new ATOM 0 HD11 ILE A 62 -3.837 -7.108 4.535 1.00 2.69 H new ATOM 0 HD12 ILE A 62 -4.327 -5.870 5.716 1.00 2.69 H new ATOM 0 HD13 ILE A 62 -5.214 -7.410 5.622 1.00 2.69 H new ATOM 931 N VAL A 63 -4.324 -3.146 4.900 1.00 1.10 N ATOM 932 CA VAL A 63 -3.358 -2.748 3.886 1.00 1.04 C ATOM 933 C VAL A 63 -2.147 -3.639 4.046 1.00 0.79 C ATOM 934 O VAL A 63 -1.518 -3.625 5.088 1.00 0.90 O ATOM 935 CB VAL A 63 -2.922 -1.269 3.986 1.00 1.33 C ATOM 936 CG1 VAL A 63 -1.896 -0.950 2.909 1.00 1.73 C ATOM 937 CG2 VAL A 63 -4.113 -0.337 3.860 1.00 1.87 C ATOM 0 H VAL A 63 -3.913 -3.391 5.801 1.00 1.10 H new ATOM 0 HA VAL A 63 -3.831 -2.854 2.910 1.00 1.04 H new ATOM 0 HB VAL A 63 -2.472 -1.116 4.967 1.00 1.33 H new ATOM 0 HG11 VAL A 63 -1.597 0.095 2.990 1.00 1.73 H new ATOM 0 HG12 VAL A 63 -1.022 -1.589 3.038 1.00 1.73 H new ATOM 0 HG13 VAL A 63 -2.333 -1.127 1.926 1.00 1.73 H new ATOM 0 HG21 VAL A 63 -3.775 0.697 3.934 1.00 1.87 H new ATOM 0 HG22 VAL A 63 -4.596 -0.493 2.896 1.00 1.87 H new ATOM 0 HG23 VAL A 63 -4.824 -0.545 4.660 1.00 1.87 H new ATOM 947 N MET A 64 -1.776 -4.406 3.056 1.00 0.71 N ATOM 948 CA MET A 64 -0.696 -5.322 3.288 1.00 0.62 C ATOM 949 C MET A 64 0.522 -4.891 2.526 1.00 0.58 C ATOM 950 O MET A 64 0.443 -4.481 1.376 1.00 0.71 O ATOM 951 CB MET A 64 -1.095 -6.736 2.887 1.00 0.74 C ATOM 952 CG MET A 64 -0.008 -7.756 3.153 1.00 0.74 C ATOM 953 SD MET A 64 -0.342 -9.358 2.397 1.00 0.93 S ATOM 954 CE MET A 64 -1.939 -9.737 3.113 1.00 1.65 C ATOM 0 H MET A 64 -2.185 -4.417 2.122 1.00 0.71 H new ATOM 0 HA MET A 64 -0.465 -5.319 4.353 1.00 0.62 H new ATOM 0 HB2 MET A 64 -1.995 -7.022 3.432 1.00 0.74 H new ATOM 0 HB3 MET A 64 -1.347 -6.750 1.827 1.00 0.74 H new ATOM 0 HG2 MET A 64 0.941 -7.374 2.776 1.00 0.74 H new ATOM 0 HG3 MET A 64 0.105 -7.885 4.229 1.00 0.74 H new ATOM 0 HE1 MET A 64 -2.300 -10.685 2.715 1.00 1.65 H new ATOM 0 HE2 MET A 64 -1.844 -9.811 4.196 1.00 1.65 H new ATOM 0 HE3 MET A 64 -2.646 -8.946 2.864 1.00 1.65 H new ATOM 964 N VAL A 65 1.635 -4.947 3.210 1.00 0.53 N ATOM 965 CA VAL A 65 2.930 -4.808 2.604 1.00 0.52 C ATOM 966 C VAL A 65 3.711 -6.046 2.973 1.00 0.54 C ATOM 967 O VAL A 65 3.946 -6.273 4.143 1.00 0.60 O ATOM 968 CB VAL A 65 3.653 -3.548 3.132 1.00 0.61 C ATOM 969 CG1 VAL A 65 3.159 -2.292 2.442 1.00 0.76 C ATOM 970 CG2 VAL A 65 3.433 -3.419 4.622 1.00 0.74 C ATOM 0 H VAL A 65 1.666 -5.093 4.219 1.00 0.53 H new ATOM 0 HA VAL A 65 2.840 -4.699 1.523 1.00 0.52 H new ATOM 0 HB VAL A 65 4.716 -3.660 2.918 1.00 0.61 H new ATOM 0 HG11 VAL A 65 3.690 -1.426 2.839 1.00 0.76 H new ATOM 0 HG12 VAL A 65 3.342 -2.370 1.370 1.00 0.76 H new ATOM 0 HG13 VAL A 65 2.090 -2.175 2.620 1.00 0.76 H new ATOM 0 HG21 VAL A 65 3.945 -2.529 4.990 1.00 0.74 H new ATOM 0 HG22 VAL A 65 2.366 -3.334 4.826 1.00 0.74 H new ATOM 0 HG23 VAL A 65 3.830 -4.300 5.126 1.00 0.74 H new ATOM 980 N GLY A 66 4.081 -6.859 2.006 1.00 0.58 N ATOM 981 CA GLY A 66 4.768 -8.088 2.304 1.00 0.69 C ATOM 982 C GLY A 66 4.077 -8.885 3.382 1.00 0.75 C ATOM 983 O GLY A 66 2.878 -8.726 3.658 1.00 1.10 O ATOM 0 H GLY A 66 3.917 -6.689 1.014 1.00 0.58 H new ATOM 0 HA2 GLY A 66 4.838 -8.691 1.399 1.00 0.69 H new ATOM 0 HA3 GLY A 66 5.788 -7.864 2.618 1.00 0.69 H new ATOM 987 N GLU A 67 4.865 -9.672 4.056 1.00 0.91 N ATOM 988 CA GLU A 67 4.399 -10.394 5.224 1.00 1.04 C ATOM 989 C GLU A 67 4.450 -9.458 6.426 1.00 1.02 C ATOM 990 O GLU A 67 4.749 -9.866 7.552 1.00 1.22 O ATOM 991 CB GLU A 67 5.257 -11.640 5.472 1.00 1.30 C ATOM 992 CG GLU A 67 5.152 -12.684 4.370 1.00 1.80 C ATOM 993 CD GLU A 67 3.749 -13.236 4.218 1.00 2.46 C ATOM 994 OE1 GLU A 67 3.408 -14.216 4.921 1.00 2.99 O ATOM 995 OE2 GLU A 67 2.977 -12.695 3.401 1.00 3.01 O ATOM 0 H GLU A 67 5.844 -9.837 3.821 1.00 0.91 H new ATOM 0 HA GLU A 67 3.375 -10.729 5.062 1.00 1.04 H new ATOM 0 HB2 GLU A 67 6.299 -11.338 5.576 1.00 1.30 H new ATOM 0 HB3 GLU A 67 4.960 -12.092 6.418 1.00 1.30 H new ATOM 0 HG2 GLU A 67 5.468 -12.242 3.425 1.00 1.80 H new ATOM 0 HG3 GLU A 67 5.839 -13.503 4.584 1.00 1.80 H new ATOM 1002 N LYS A 68 4.155 -8.186 6.165 1.00 0.86 N ATOM 1003 CA LYS A 68 4.211 -7.162 7.184 1.00 0.93 C ATOM 1004 C LYS A 68 2.804 -6.778 7.604 1.00 0.87 C ATOM 1005 O LYS A 68 2.593 -6.385 8.746 1.00 1.06 O ATOM 1006 CB LYS A 68 4.980 -5.922 6.684 1.00 0.94 C ATOM 1007 CG LYS A 68 6.343 -6.229 6.054 1.00 1.04 C ATOM 1008 CD LYS A 68 7.236 -6.988 7.025 1.00 1.33 C ATOM 1009 CE LYS A 68 7.558 -6.148 8.250 1.00 1.94 C ATOM 1010 NZ LYS A 68 8.277 -6.928 9.287 1.00 2.62 N ATOM 0 H LYS A 68 3.873 -7.847 5.245 1.00 0.86 H new ATOM 0 HA LYS A 68 4.746 -7.561 8.046 1.00 0.93 H new ATOM 0 HB2 LYS A 68 4.365 -5.400 5.951 1.00 0.94 H new ATOM 0 HB3 LYS A 68 5.127 -5.239 7.521 1.00 0.94 H new ATOM 0 HG2 LYS A 68 6.204 -6.817 5.147 1.00 1.04 H new ATOM 0 HG3 LYS A 68 6.829 -5.299 5.759 1.00 1.04 H new ATOM 0 HD2 LYS A 68 6.742 -7.909 7.333 1.00 1.33 H new ATOM 0 HD3 LYS A 68 8.161 -7.274 6.524 1.00 1.33 H new ATOM 0 HE2 LYS A 68 8.166 -5.293 7.953 1.00 1.94 H new ATOM 0 HE3 LYS A 68 6.634 -5.752 8.671 1.00 1.94 H new ATOM 0 HZ1 LYS A 68 8.477 -6.317 10.105 1.00 2.62 H new ATOM 0 HZ2 LYS A 68 7.687 -7.729 9.590 1.00 2.62 H new ATOM 0 HZ3 LYS A 68 9.172 -7.285 8.895 1.00 2.62 H new ATOM 1024 N VAL A 69 1.854 -6.948 6.672 1.00 0.69 N ATOM 1025 CA VAL A 69 0.427 -6.589 6.884 1.00 0.67 C ATOM 1026 C VAL A 69 0.230 -5.327 7.747 1.00 0.75 C ATOM 1027 O VAL A 69 0.100 -5.399 8.968 1.00 0.98 O ATOM 1028 CB VAL A 69 -0.413 -7.763 7.460 1.00 0.77 C ATOM 1029 CG1 VAL A 69 -0.620 -8.826 6.398 1.00 1.44 C ATOM 1030 CG2 VAL A 69 0.229 -8.383 8.698 1.00 1.51 C ATOM 0 H VAL A 69 2.044 -7.337 5.748 1.00 0.69 H new ATOM 0 HA VAL A 69 0.057 -6.363 5.884 1.00 0.67 H new ATOM 0 HB VAL A 69 -1.376 -7.352 7.763 1.00 0.77 H new ATOM 0 HG11 VAL A 69 -1.210 -9.644 6.812 1.00 1.44 H new ATOM 0 HG12 VAL A 69 -1.147 -8.393 5.548 1.00 1.44 H new ATOM 0 HG13 VAL A 69 0.348 -9.206 6.070 1.00 1.44 H new ATOM 0 HG21 VAL A 69 -0.396 -9.198 9.062 1.00 1.51 H new ATOM 0 HG22 VAL A 69 1.216 -8.769 8.442 1.00 1.51 H new ATOM 0 HG23 VAL A 69 0.326 -7.625 9.475 1.00 1.51 H new ATOM 1040 N TYR A 70 0.181 -4.175 7.090 1.00 0.69 N ATOM 1041 CA TYR A 70 0.133 -2.886 7.778 1.00 0.82 C ATOM 1042 C TYR A 70 -1.232 -2.202 7.689 1.00 0.90 C ATOM 1043 O TYR A 70 -2.265 -2.819 7.379 1.00 0.92 O ATOM 1044 CB TYR A 70 1.203 -1.954 7.204 1.00 0.80 C ATOM 1045 CG TYR A 70 2.580 -2.217 7.768 1.00 0.85 C ATOM 1046 CD1 TYR A 70 2.899 -3.436 8.328 1.00 1.34 C ATOM 1047 CD2 TYR A 70 3.558 -1.244 7.735 1.00 1.00 C ATOM 1048 CE1 TYR A 70 4.152 -3.677 8.840 1.00 1.43 C ATOM 1049 CE2 TYR A 70 4.805 -1.467 8.234 1.00 1.12 C ATOM 1050 CZ TYR A 70 5.109 -2.690 8.791 1.00 1.11 C ATOM 1051 OH TYR A 70 6.362 -2.924 9.303 1.00 1.28 O ATOM 0 H TYR A 70 0.173 -4.105 6.072 1.00 0.69 H new ATOM 0 HA TYR A 70 0.320 -3.089 8.832 1.00 0.82 H new ATOM 0 HB2 TYR A 70 1.233 -2.068 6.120 1.00 0.80 H new ATOM 0 HB3 TYR A 70 0.924 -0.920 7.408 1.00 0.80 H new ATOM 0 HD1 TYR A 70 2.152 -4.215 8.365 1.00 1.34 H new ATOM 0 HD2 TYR A 70 3.328 -0.281 7.302 1.00 1.00 H new ATOM 0 HE1 TYR A 70 4.384 -4.636 9.278 1.00 1.43 H new ATOM 0 HE2 TYR A 70 5.553 -0.689 8.193 1.00 1.12 H new ATOM 0 HH TYR A 70 6.917 -2.125 9.188 1.00 1.28 H new ATOM 1061 N GLY A 71 -1.220 -0.913 7.990 1.00 1.04 N ATOM 1062 CA GLY A 71 -2.407 -0.118 7.933 1.00 1.17 C ATOM 1063 C GLY A 71 -2.088 1.280 7.478 1.00 1.20 C ATOM 1064 O GLY A 71 -2.487 2.248 8.118 1.00 1.49 O ATOM 0 H GLY A 71 -0.385 -0.403 8.278 1.00 1.04 H new ATOM 0 HA2 GLY A 71 -3.124 -0.574 7.250 1.00 1.17 H new ATOM 0 HA3 GLY A 71 -2.878 -0.088 8.915 1.00 1.17 H new ATOM 1068 N ASN A 72 -1.351 1.387 6.368 1.00 1.02 N ATOM 1069 CA ASN A 72 -1.086 2.685 5.744 1.00 1.05 C ATOM 1070 C ASN A 72 -2.373 3.198 5.091 1.00 1.32 C ATOM 1071 O ASN A 72 -2.428 4.295 4.545 1.00 1.83 O ATOM 1072 CB ASN A 72 0.122 2.598 4.776 1.00 0.86 C ATOM 1073 CG ASN A 72 -0.249 2.879 3.334 1.00 0.90 C ATOM 1074 OD1 ASN A 72 -0.612 1.976 2.588 1.00 1.55 O ATOM 1075 ND2 ASN A 72 -0.162 4.138 2.938 1.00 1.31 N ATOM 0 H ASN A 72 -0.929 0.593 5.886 1.00 1.02 H new ATOM 0 HA ASN A 72 -0.794 3.417 6.497 1.00 1.05 H new ATOM 0 HB2 ASN A 72 0.886 3.308 5.093 1.00 0.86 H new ATOM 0 HB3 ASN A 72 0.563 1.604 4.844 1.00 0.86 H new ATOM 0 HD21 ASN A 72 -0.402 4.389 1.979 1.00 1.31 H new ATOM 0 HD22 ASN A 72 0.145 4.858 3.592 1.00 1.31 H new ATOM 1082 N VAL A 73 -3.426 2.386 5.262 1.00 1.43 N ATOM 1083 CA VAL A 73 -4.820 2.736 4.969 1.00 1.78 C ATOM 1084 C VAL A 73 -5.015 3.420 3.628 1.00 1.54 C ATOM 1085 O VAL A 73 -4.297 3.148 2.668 1.00 2.08 O ATOM 1086 CB VAL A 73 -5.487 3.572 6.095 1.00 2.40 C ATOM 1087 CG1 VAL A 73 -6.198 2.650 7.073 1.00 2.93 C ATOM 1088 CG2 VAL A 73 -4.482 4.436 6.841 1.00 3.06 C ATOM 0 H VAL A 73 -3.326 1.436 5.620 1.00 1.43 H new ATOM 0 HA VAL A 73 -5.325 1.771 4.916 1.00 1.78 H new ATOM 0 HB VAL A 73 -6.208 4.239 5.622 1.00 2.40 H new ATOM 0 HG11 VAL A 73 -6.663 3.244 7.860 1.00 2.93 H new ATOM 0 HG12 VAL A 73 -6.964 2.082 6.546 1.00 2.93 H new ATOM 0 HG13 VAL A 73 -5.477 1.963 7.515 1.00 2.93 H new ATOM 0 HG21 VAL A 73 -4.995 5.002 7.618 1.00 3.06 H new ATOM 0 HG22 VAL A 73 -3.723 3.800 7.296 1.00 3.06 H new ATOM 0 HG23 VAL A 73 -4.007 5.126 6.144 1.00 3.06 H new ATOM 1098 N THR A 74 -6.020 4.281 3.558 1.00 1.27 N ATOM 1099 CA THR A 74 -6.410 4.867 2.298 1.00 1.39 C ATOM 1100 C THR A 74 -6.977 6.302 2.460 1.00 1.32 C ATOM 1101 O THR A 74 -6.616 7.180 1.677 1.00 1.60 O ATOM 1102 CB THR A 74 -7.370 3.928 1.512 1.00 1.90 C ATOM 1103 OG1 THR A 74 -7.544 4.395 0.179 1.00 2.46 O ATOM 1104 CG2 THR A 74 -8.731 3.783 2.177 1.00 2.49 C ATOM 0 H THR A 74 -6.574 4.584 4.359 1.00 1.27 H new ATOM 0 HA THR A 74 -5.506 4.974 1.699 1.00 1.39 H new ATOM 0 HB THR A 74 -6.900 2.945 1.506 1.00 1.90 H new ATOM 0 HG1 THR A 74 -8.149 3.793 -0.302 1.00 2.46 H new ATOM 0 HG21 THR A 74 -9.357 3.117 1.583 1.00 2.49 H new ATOM 0 HG22 THR A 74 -8.605 3.368 3.177 1.00 2.49 H new ATOM 0 HG23 THR A 74 -9.207 4.761 2.248 1.00 2.49 H new ATOM 1112 N PRO A 75 -7.805 6.615 3.495 1.00 1.58 N ATOM 1113 CA PRO A 75 -8.446 7.924 3.602 1.00 1.81 C ATOM 1114 C PRO A 75 -7.572 8.968 4.296 1.00 1.51 C ATOM 1115 O PRO A 75 -7.835 9.349 5.437 1.00 1.78 O ATOM 1116 CB PRO A 75 -9.704 7.644 4.440 1.00 2.39 C ATOM 1117 CG PRO A 75 -9.600 6.223 4.903 1.00 2.65 C ATOM 1118 CD PRO A 75 -8.193 5.773 4.631 1.00 2.23 C ATOM 0 HA PRO A 75 -8.650 8.344 2.617 1.00 1.81 H new ATOM 0 HB2 PRO A 75 -9.764 8.325 5.289 1.00 2.39 H new ATOM 0 HB3 PRO A 75 -10.606 7.794 3.847 1.00 2.39 H new ATOM 0 HG2 PRO A 75 -9.831 6.146 5.966 1.00 2.65 H new ATOM 0 HG3 PRO A 75 -10.315 5.592 4.375 1.00 2.65 H new ATOM 0 HD2 PRO A 75 -7.543 5.929 5.492 1.00 2.23 H new ATOM 0 HD3 PRO A 75 -8.147 4.712 4.385 1.00 2.23 H new ATOM 1126 N GLY A 76 -6.514 9.409 3.623 1.00 1.33 N ATOM 1127 CA GLY A 76 -5.728 10.520 4.129 1.00 1.40 C ATOM 1128 C GLY A 76 -4.650 10.096 5.104 1.00 1.19 C ATOM 1129 O GLY A 76 -3.532 10.605 5.052 1.00 1.24 O ATOM 0 H GLY A 76 -6.187 9.019 2.739 1.00 1.33 H new ATOM 0 HA2 GLY A 76 -5.265 11.040 3.290 1.00 1.40 H new ATOM 0 HA3 GLY A 76 -6.392 11.232 4.619 1.00 1.40 H new ATOM 1133 N GLN A 77 -4.961 9.113 5.955 1.00 1.05 N ATOM 1134 CA GLN A 77 -4.033 8.671 7.003 1.00 1.07 C ATOM 1135 C GLN A 77 -2.885 7.933 6.344 1.00 0.83 C ATOM 1136 O GLN A 77 -1.863 7.617 6.952 1.00 0.84 O ATOM 1137 CB GLN A 77 -4.752 7.747 7.978 1.00 1.23 C ATOM 1138 CG GLN A 77 -6.124 8.241 8.379 1.00 1.61 C ATOM 1139 CD GLN A 77 -6.847 7.239 9.238 1.00 1.73 C ATOM 1140 OE1 GLN A 77 -6.800 7.300 10.465 1.00 1.86 O ATOM 1141 NE2 GLN A 77 -7.485 6.279 8.596 1.00 1.87 N ATOM 0 H GLN A 77 -5.847 8.608 5.939 1.00 1.05 H new ATOM 0 HA GLN A 77 -3.656 9.532 7.556 1.00 1.07 H new ATOM 0 HB2 GLN A 77 -4.848 6.760 7.526 1.00 1.23 H new ATOM 0 HB3 GLN A 77 -4.141 7.630 8.873 1.00 1.23 H new ATOM 0 HG2 GLN A 77 -6.028 9.182 8.920 1.00 1.61 H new ATOM 0 HG3 GLN A 77 -6.713 8.446 7.485 1.00 1.61 H new ATOM 0 HE21 GLN A 77 -7.498 6.268 7.576 1.00 1.87 H new ATOM 0 HE22 GLN A 77 -7.966 5.547 9.120 1.00 1.87 H new ATOM 1150 N VAL A 78 -3.117 7.692 5.075 1.00 0.69 N ATOM 1151 CA VAL A 78 -2.176 7.117 4.154 1.00 0.59 C ATOM 1152 C VAL A 78 -0.769 7.687 4.313 1.00 0.55 C ATOM 1153 O VAL A 78 0.160 6.975 4.707 1.00 0.52 O ATOM 1154 CB VAL A 78 -2.705 7.399 2.734 1.00 0.63 C ATOM 1155 CG1 VAL A 78 -1.595 7.520 1.738 1.00 0.92 C ATOM 1156 CG2 VAL A 78 -3.671 6.329 2.305 1.00 0.97 C ATOM 0 H VAL A 78 -4.014 7.904 4.639 1.00 0.69 H new ATOM 0 HA VAL A 78 -2.091 6.048 4.351 1.00 0.59 H new ATOM 0 HB VAL A 78 -3.226 8.356 2.769 1.00 0.63 H new ATOM 0 HG11 VAL A 78 -2.012 7.719 0.751 1.00 0.92 H new ATOM 0 HG12 VAL A 78 -0.936 8.340 2.025 1.00 0.92 H new ATOM 0 HG13 VAL A 78 -1.027 6.590 1.712 1.00 0.92 H new ATOM 0 HG21 VAL A 78 -4.033 6.547 1.300 1.00 0.97 H new ATOM 0 HG22 VAL A 78 -3.168 5.362 2.308 1.00 0.97 H new ATOM 0 HG23 VAL A 78 -4.514 6.301 2.996 1.00 0.97 H new ATOM 1166 N LYS A 79 -0.634 8.981 4.039 1.00 0.66 N ATOM 1167 CA LYS A 79 0.672 9.613 3.891 1.00 0.76 C ATOM 1168 C LYS A 79 1.480 9.486 5.170 1.00 0.71 C ATOM 1169 O LYS A 79 2.703 9.463 5.164 1.00 0.69 O ATOM 1170 CB LYS A 79 0.483 11.080 3.516 1.00 1.01 C ATOM 1171 CG LYS A 79 -0.356 11.276 2.259 1.00 1.56 C ATOM 1172 CD LYS A 79 -0.656 12.745 2.005 1.00 1.70 C ATOM 1173 CE LYS A 79 -1.580 13.312 3.070 1.00 1.81 C ATOM 1174 NZ LYS A 79 -1.933 14.730 2.809 1.00 2.13 N ATOM 0 H LYS A 79 -1.421 9.617 3.914 1.00 0.66 H new ATOM 0 HA LYS A 79 1.225 9.109 3.099 1.00 0.76 H new ATOM 0 HB2 LYS A 79 0.008 11.602 4.347 1.00 1.01 H new ATOM 0 HB3 LYS A 79 1.460 11.539 3.368 1.00 1.01 H new ATOM 0 HG2 LYS A 79 0.171 10.859 1.401 1.00 1.56 H new ATOM 0 HG3 LYS A 79 -1.292 10.725 2.357 1.00 1.56 H new ATOM 0 HD2 LYS A 79 0.275 13.311 1.990 1.00 1.70 H new ATOM 0 HD3 LYS A 79 -1.115 12.860 1.023 1.00 1.70 H new ATOM 0 HE2 LYS A 79 -2.491 12.715 3.114 1.00 1.81 H new ATOM 0 HE3 LYS A 79 -1.100 13.233 4.045 1.00 1.81 H new ATOM 0 HZ1 LYS A 79 -2.564 15.075 3.560 1.00 2.13 H new ATOM 0 HZ2 LYS A 79 -1.067 15.306 2.793 1.00 2.13 H new ATOM 0 HZ3 LYS A 79 -2.415 14.804 1.891 1.00 2.13 H new ATOM 1188 N LYS A 80 0.765 9.353 6.253 1.00 0.77 N ATOM 1189 CA LYS A 80 1.336 9.313 7.560 1.00 0.85 C ATOM 1190 C LYS A 80 1.942 7.967 7.811 1.00 0.77 C ATOM 1191 O LYS A 80 3.112 7.853 8.176 1.00 0.79 O ATOM 1192 CB LYS A 80 0.234 9.584 8.565 1.00 1.14 C ATOM 1193 CG LYS A 80 -0.476 10.920 8.400 1.00 1.18 C ATOM 1194 CD LYS A 80 -1.323 11.034 7.129 1.00 1.40 C ATOM 1195 CE LYS A 80 -2.036 12.384 7.068 1.00 2.03 C ATOM 1196 NZ LYS A 80 -1.097 13.537 7.188 1.00 2.41 N ATOM 0 H LYS A 80 -0.251 9.268 6.245 1.00 0.77 H new ATOM 0 HA LYS A 80 2.120 10.064 7.653 1.00 0.85 H new ATOM 0 HB2 LYS A 80 -0.505 8.786 8.494 1.00 1.14 H new ATOM 0 HB3 LYS A 80 0.659 9.537 9.568 1.00 1.14 H new ATOM 0 HG2 LYS A 80 -1.117 11.086 9.265 1.00 1.18 H new ATOM 0 HG3 LYS A 80 0.269 11.716 8.398 1.00 1.18 H new ATOM 0 HD2 LYS A 80 -0.687 10.914 6.252 1.00 1.40 H new ATOM 0 HD3 LYS A 80 -2.057 10.229 7.103 1.00 1.40 H new ATOM 0 HE2 LYS A 80 -2.580 12.461 6.127 1.00 2.03 H new ATOM 0 HE3 LYS A 80 -2.774 12.437 7.868 1.00 2.03 H new ATOM 0 HZ1 LYS A 80 -1.589 14.414 6.923 1.00 2.41 H new ATOM 0 HZ2 LYS A 80 -0.762 13.611 8.170 1.00 2.41 H new ATOM 0 HZ3 LYS A 80 -0.285 13.391 6.555 1.00 2.41 H new ATOM 1210 N ILE A 81 1.133 6.949 7.619 1.00 0.76 N ATOM 1211 CA ILE A 81 1.612 5.588 7.737 1.00 0.81 C ATOM 1212 C ILE A 81 2.687 5.315 6.681 1.00 0.70 C ATOM 1213 O ILE A 81 3.389 4.319 6.748 1.00 0.84 O ATOM 1214 CB ILE A 81 0.483 4.549 7.617 1.00 0.93 C ATOM 1215 CG1 ILE A 81 -0.733 4.961 8.460 1.00 1.08 C ATOM 1216 CG2 ILE A 81 0.991 3.170 8.048 1.00 1.07 C ATOM 1217 CD1 ILE A 81 -0.448 5.054 9.941 1.00 1.23 C ATOM 0 H ILE A 81 0.145 7.036 7.382 1.00 0.76 H new ATOM 0 HA ILE A 81 2.038 5.486 8.735 1.00 0.81 H new ATOM 0 HB ILE A 81 0.169 4.500 6.574 1.00 0.93 H new ATOM 0 HG12 ILE A 81 -1.096 5.927 8.108 1.00 1.08 H new ATOM 0 HG13 ILE A 81 -1.535 4.241 8.299 1.00 1.08 H new ATOM 0 HG21 ILE A 81 0.185 2.441 7.960 1.00 1.07 H new ATOM 0 HG22 ILE A 81 1.821 2.872 7.408 1.00 1.07 H new ATOM 0 HG23 ILE A 81 1.329 3.214 9.083 1.00 1.07 H new ATOM 0 HD11 ILE A 81 -1.355 5.350 10.468 1.00 1.23 H new ATOM 0 HD12 ILE A 81 -0.115 4.084 10.309 1.00 1.23 H new ATOM 0 HD13 ILE A 81 0.331 5.796 10.116 1.00 1.23 H new ATOM 1229 N LEU A 82 2.792 6.186 5.678 1.00 0.54 N ATOM 1230 CA LEU A 82 3.920 6.128 4.755 1.00 0.54 C ATOM 1231 C LEU A 82 5.230 6.244 5.517 1.00 0.59 C ATOM 1232 O LEU A 82 6.187 5.537 5.220 1.00 0.65 O ATOM 1233 CB LEU A 82 3.840 7.224 3.699 1.00 0.51 C ATOM 1234 CG LEU A 82 5.124 7.442 2.901 1.00 0.63 C ATOM 1235 CD1 LEU A 82 5.456 6.216 2.062 1.00 0.79 C ATOM 1236 CD2 LEU A 82 5.003 8.680 2.030 1.00 0.76 C ATOM 0 H LEU A 82 2.120 6.929 5.487 1.00 0.54 H new ATOM 0 HA LEU A 82 3.878 5.165 4.246 1.00 0.54 H new ATOM 0 HB2 LEU A 82 3.035 6.982 3.005 1.00 0.51 H new ATOM 0 HB3 LEU A 82 3.569 8.160 4.187 1.00 0.51 H new ATOM 0 HG LEU A 82 5.943 7.597 3.603 1.00 0.63 H new ATOM 0 HD11 LEU A 82 6.374 6.396 1.503 1.00 0.79 H new ATOM 0 HD12 LEU A 82 5.591 5.354 2.715 1.00 0.79 H new ATOM 0 HD13 LEU A 82 4.640 6.019 1.366 1.00 0.79 H new ATOM 0 HD21 LEU A 82 5.926 8.821 1.468 1.00 0.76 H new ATOM 0 HD22 LEU A 82 4.171 8.557 1.336 1.00 0.76 H new ATOM 0 HD23 LEU A 82 4.825 9.552 2.660 1.00 0.76 H new ATOM 1248 N ALA A 83 5.281 7.154 6.486 1.00 0.62 N ATOM 1249 CA ALA A 83 6.446 7.249 7.356 1.00 0.73 C ATOM 1250 C ALA A 83 6.660 5.916 8.064 1.00 0.74 C ATOM 1251 O ALA A 83 7.787 5.520 8.368 1.00 0.88 O ATOM 1252 CB ALA A 83 6.275 8.372 8.362 1.00 0.84 C ATOM 0 H ALA A 83 4.540 7.826 6.686 1.00 0.62 H new ATOM 0 HA ALA A 83 7.325 7.476 6.752 1.00 0.73 H new ATOM 0 HB1 ALA A 83 7.156 8.425 9.001 1.00 0.84 H new ATOM 0 HB2 ALA A 83 6.152 9.318 7.834 1.00 0.84 H new ATOM 0 HB3 ALA A 83 5.394 8.181 8.974 1.00 0.84 H new ATOM 1258 N GLU A 84 5.549 5.252 8.352 1.00 0.64 N ATOM 1259 CA GLU A 84 5.562 3.920 8.926 1.00 0.72 C ATOM 1260 C GLU A 84 5.971 2.850 7.920 1.00 0.72 C ATOM 1261 O GLU A 84 6.366 1.755 8.316 1.00 0.89 O ATOM 1262 CB GLU A 84 4.196 3.582 9.488 1.00 0.82 C ATOM 1263 CG GLU A 84 4.079 3.820 10.981 1.00 1.27 C ATOM 1264 CD GLU A 84 2.837 3.190 11.573 1.00 1.49 C ATOM 1265 OE1 GLU A 84 2.816 1.958 11.737 1.00 2.09 O ATOM 1266 OE2 GLU A 84 1.869 3.932 11.861 1.00 1.93 O ATOM 0 H GLU A 84 4.613 5.625 8.193 1.00 0.64 H new ATOM 0 HA GLU A 84 6.308 3.928 9.721 1.00 0.72 H new ATOM 0 HB2 GLU A 84 3.443 4.178 8.973 1.00 0.82 H new ATOM 0 HB3 GLU A 84 3.974 2.536 9.277 1.00 0.82 H new ATOM 0 HG2 GLU A 84 4.960 3.417 11.480 1.00 1.27 H new ATOM 0 HG3 GLU A 84 4.066 4.893 11.175 1.00 1.27 H new ATOM 1273 N TYR A 85 5.840 3.147 6.633 1.00 0.66 N ATOM 1274 CA TYR A 85 6.137 2.195 5.604 1.00 0.80 C ATOM 1275 C TYR A 85 7.630 2.135 5.300 1.00 1.09 C ATOM 1276 O TYR A 85 8.324 1.295 5.916 1.00 1.77 O ATOM 1277 CB TYR A 85 5.326 2.523 4.371 1.00 0.75 C ATOM 1278 CG TYR A 85 4.099 1.721 4.369 1.00 0.68 C ATOM 1279 CD1 TYR A 85 3.684 1.136 5.516 1.00 0.76 C ATOM 1280 CD2 TYR A 85 3.417 1.479 3.235 1.00 0.71 C ATOM 1281 CE1 TYR A 85 2.617 0.326 5.554 1.00 0.84 C ATOM 1282 CE2 TYR A 85 2.320 0.665 3.256 1.00 0.76 C ATOM 1283 CZ TYR A 85 1.920 0.080 4.420 1.00 0.80 C ATOM 1284 OH TYR A 85 0.815 -0.742 4.444 1.00 0.96 O ATOM 1285 OXT TYR A 85 8.105 2.933 4.469 1.00 1.53 O ATOM 0 H TYR A 85 5.525 4.054 6.288 1.00 0.66 H new ATOM 0 HA TYR A 85 5.859 1.201 5.954 1.00 0.80 H new ATOM 0 HB2 TYR A 85 5.080 3.585 4.356 1.00 0.75 H new ATOM 0 HB3 TYR A 85 5.909 2.318 3.473 1.00 0.75 H new ATOM 0 HD1 TYR A 85 4.229 1.327 6.429 1.00 0.76 H new ATOM 0 HD2 TYR A 85 3.737 1.929 2.307 1.00 0.71 H new ATOM 0 HE1 TYR A 85 2.314 -0.129 6.486 1.00 0.84 H new ATOM 0 HE2 TYR A 85 1.767 0.484 2.346 1.00 0.76 H new ATOM 0 HH TYR A 85 1.092 -1.667 4.276 1.00 0.96 H new