USER MOD reduce.3.24.130724 H: found=0, std=0, add=621, rem=0, adj=21 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 10 SER OG : rot -64:sc= -3.1! USER MOD Set 1.2: A 64 MET CE :methyl -178:sc= -1.51 (180deg=-1.56) USER MOD Set 2.1: A 53 CYS SG : rot 170:sc= 0.105 USER MOD Set 2.2: A 57 CYS SG : rot 180:sc= -0.989 USER MOD Set 3.1: A 32 GLN : amide:sc= -5.46! K(o=-10!,f=-8.9) USER MOD Set 3.2: A 72 ASN : amide:sc= -4.72! C(o=-10!,f=-8.9!) USER MOD Set 4.1: A 12 CYS SG : rot -166:sc= -6.85! USER MOD Set 4.2: A 17 CYS SG : rot -171:sc= 1.08 USER MOD Single : A 6 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0314) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 165:sc= -0.0497 (180deg=-0.421) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0162 USER MOD Single : A 20 LYS NZ :NH3+ 175:sc= 0.18 (180deg=0.143) USER MOD Single : A 24 LYS NZ :NH3+ -153:sc= 0.878 (180deg=0.778) USER MOD Single : A 27 HIS : no HE2:sc= 0.396 K(o=0.4,f=-3.5!) USER MOD Single : A 30 LYS NZ :NH3+ 147:sc= 0.539 (180deg=0.216) USER MOD Single : A 34 LYS NZ :NH3+ -172:sc= -0.0115 (180deg=-0.0795) USER MOD Single : A 41 THR OG1 : rot -14:sc= 0.52 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0111 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= -3.24! USER MOD Single : A 77 GLN : amide:sc= -3.98! K(o=-4!,f=-0.31) USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 TYR OH : rot 30:sc= -0.483 USER MOD ----------------------------------------------------------------- ATOM 79 N LYS A 6 11.390 -5.433 0.908 1.00 1.95 N ATOM 80 CA LYS A 6 10.694 -5.102 -0.332 1.00 1.86 C ATOM 81 C LYS A 6 9.278 -5.631 -0.337 1.00 1.59 C ATOM 82 O LYS A 6 8.846 -6.309 -1.264 1.00 2.36 O ATOM 83 CB LYS A 6 11.472 -5.697 -1.491 1.00 2.32 C ATOM 84 CG LYS A 6 12.385 -6.822 -1.043 1.00 2.95 C ATOM 85 CD LYS A 6 11.616 -8.062 -0.583 1.00 3.15 C ATOM 86 CE LYS A 6 10.697 -8.608 -1.672 1.00 3.81 C ATOM 87 NZ LYS A 6 11.441 -9.020 -2.891 1.00 4.58 N ATOM 0 HA LYS A 6 10.635 -4.017 -0.424 1.00 1.86 H new ATOM 0 HB2 LYS A 6 10.776 -6.072 -2.241 1.00 2.32 H new ATOM 0 HB3 LYS A 6 12.065 -4.917 -1.968 1.00 2.32 H new ATOM 0 HG2 LYS A 6 13.048 -7.095 -1.864 1.00 2.95 H new ATOM 0 HG3 LYS A 6 13.017 -6.469 -0.228 1.00 2.95 H new ATOM 0 HD2 LYS A 6 12.323 -8.836 -0.285 1.00 3.15 H new ATOM 0 HD3 LYS A 6 11.025 -7.814 0.298 1.00 3.15 H new ATOM 0 HE2 LYS A 6 10.144 -9.462 -1.282 1.00 3.81 H new ATOM 0 HE3 LYS A 6 9.963 -7.848 -1.938 1.00 3.81 H new ATOM 0 HZ1 LYS A 6 10.784 -9.461 -3.566 1.00 4.58 H new ATOM 0 HZ2 LYS A 6 11.879 -8.185 -3.329 1.00 4.58 H new ATOM 0 HZ3 LYS A 6 12.181 -9.703 -2.632 1.00 4.58 H new ATOM 101 N TYR A 7 8.590 -5.296 0.714 1.00 0.92 N ATOM 102 CA TYR A 7 7.251 -5.757 0.992 1.00 0.79 C ATOM 103 C TYR A 7 6.281 -5.524 -0.164 1.00 0.68 C ATOM 104 O TYR A 7 5.923 -4.381 -0.454 1.00 0.66 O ATOM 105 CB TYR A 7 6.775 -5.002 2.208 1.00 0.97 C ATOM 106 CG TYR A 7 7.888 -4.779 3.164 1.00 1.07 C ATOM 107 CD1 TYR A 7 8.652 -5.843 3.571 1.00 1.30 C ATOM 108 CD2 TYR A 7 8.198 -3.514 3.622 1.00 1.17 C ATOM 109 CE1 TYR A 7 9.693 -5.676 4.426 1.00 1.48 C ATOM 110 CE2 TYR A 7 9.245 -3.320 4.484 1.00 1.31 C ATOM 111 CZ TYR A 7 9.998 -4.407 4.893 1.00 1.41 C ATOM 112 OH TYR A 7 11.046 -4.227 5.767 1.00 1.64 O ATOM 0 H TYR A 7 8.955 -4.670 1.432 1.00 0.92 H new ATOM 0 HA TYR A 7 7.277 -6.835 1.151 1.00 0.79 H new ATOM 0 HB2 TYR A 7 6.354 -4.044 1.904 1.00 0.97 H new ATOM 0 HB3 TYR A 7 5.977 -5.560 2.697 1.00 0.97 H new ATOM 0 HD1 TYR A 7 8.421 -6.832 3.204 1.00 1.30 H new ATOM 0 HD2 TYR A 7 7.609 -2.669 3.297 1.00 1.17 H new ATOM 0 HE1 TYR A 7 10.280 -6.526 4.740 1.00 1.48 H new ATOM 0 HE2 TYR A 7 9.481 -2.328 4.841 1.00 1.31 H new ATOM 0 HH TYR A 7 11.123 -3.277 5.994 1.00 1.64 H new ATOM 122 N PRO A 8 5.846 -6.592 -0.848 1.00 0.74 N ATOM 123 CA PRO A 8 4.757 -6.496 -1.812 1.00 0.77 C ATOM 124 C PRO A 8 3.466 -6.051 -1.136 1.00 0.68 C ATOM 125 O PRO A 8 2.825 -6.824 -0.423 1.00 0.72 O ATOM 126 CB PRO A 8 4.616 -7.919 -2.365 1.00 0.94 C ATOM 127 CG PRO A 8 5.904 -8.596 -2.037 1.00 1.02 C ATOM 128 CD PRO A 8 6.398 -7.955 -0.771 1.00 0.93 C ATOM 0 HA PRO A 8 4.958 -5.761 -2.591 1.00 0.77 H new ATOM 0 HB2 PRO A 8 3.772 -8.437 -1.909 1.00 0.94 H new ATOM 0 HB3 PRO A 8 4.440 -7.908 -3.441 1.00 0.94 H new ATOM 0 HG2 PRO A 8 5.758 -9.668 -1.901 1.00 1.02 H new ATOM 0 HG3 PRO A 8 6.626 -8.473 -2.844 1.00 1.02 H new ATOM 0 HD2 PRO A 8 6.043 -8.484 0.113 1.00 0.93 H new ATOM 0 HD3 PRO A 8 7.487 -7.947 -0.722 1.00 0.93 H new ATOM 136 N ILE A 9 3.103 -4.796 -1.335 1.00 0.68 N ATOM 137 CA ILE A 9 1.912 -4.241 -0.721 1.00 0.70 C ATOM 138 C ILE A 9 0.671 -4.664 -1.494 1.00 0.79 C ATOM 139 O ILE A 9 0.483 -4.315 -2.659 1.00 1.11 O ATOM 140 CB ILE A 9 1.998 -2.698 -0.586 1.00 0.84 C ATOM 141 CG1 ILE A 9 0.627 -2.038 -0.785 1.00 1.35 C ATOM 142 CG2 ILE A 9 3.038 -2.139 -1.538 1.00 1.32 C ATOM 143 CD1 ILE A 9 0.693 -0.562 -1.107 1.00 1.52 C ATOM 0 H ILE A 9 3.620 -4.140 -1.920 1.00 0.68 H new ATOM 0 HA ILE A 9 1.839 -4.641 0.290 1.00 0.70 H new ATOM 0 HB ILE A 9 2.315 -2.462 0.430 1.00 0.84 H new ATOM 0 HG12 ILE A 9 0.102 -2.551 -1.591 1.00 1.35 H new ATOM 0 HG13 ILE A 9 0.035 -2.175 0.120 1.00 1.35 H new ATOM 0 HG21 ILE A 9 3.085 -1.055 -1.430 1.00 1.32 H new ATOM 0 HG22 ILE A 9 4.012 -2.569 -1.306 1.00 1.32 H new ATOM 0 HG23 ILE A 9 2.765 -2.390 -2.563 1.00 1.32 H new ATOM 0 HD11 ILE A 9 -0.317 -0.171 -1.233 1.00 1.52 H new ATOM 0 HD12 ILE A 9 1.188 -0.034 -0.292 1.00 1.52 H new ATOM 0 HD13 ILE A 9 1.256 -0.416 -2.029 1.00 1.52 H new ATOM 155 N SER A 10 -0.145 -5.450 -0.828 1.00 0.68 N ATOM 156 CA SER A 10 -1.352 -5.995 -1.397 1.00 0.79 C ATOM 157 C SER A 10 -2.538 -5.094 -1.088 1.00 0.87 C ATOM 158 O SER A 10 -2.980 -5.002 0.062 1.00 0.97 O ATOM 159 CB SER A 10 -1.574 -7.386 -0.831 1.00 0.85 C ATOM 160 OG SER A 10 -0.377 -8.140 -0.905 1.00 1.45 O ATOM 0 H SER A 10 0.016 -5.731 0.139 1.00 0.68 H new ATOM 0 HA SER A 10 -1.253 -6.055 -2.481 1.00 0.79 H new ATOM 0 HB2 SER A 10 -1.905 -7.317 0.205 1.00 0.85 H new ATOM 0 HB3 SER A 10 -2.365 -7.890 -1.386 1.00 0.85 H new ATOM 0 HG SER A 10 -0.131 -8.271 -1.844 1.00 1.45 H new ATOM 166 N VAL A 11 -3.001 -4.395 -2.111 1.00 1.02 N ATOM 167 CA VAL A 11 -4.150 -3.500 -1.992 1.00 1.21 C ATOM 168 C VAL A 11 -5.276 -3.971 -2.904 1.00 1.30 C ATOM 169 O VAL A 11 -5.061 -4.121 -4.105 1.00 1.56 O ATOM 170 CB VAL A 11 -3.790 -2.051 -2.375 1.00 1.57 C ATOM 171 CG1 VAL A 11 -4.429 -1.063 -1.410 1.00 2.21 C ATOM 172 CG2 VAL A 11 -2.286 -1.871 -2.433 1.00 1.75 C ATOM 0 H VAL A 11 -2.596 -4.429 -3.046 1.00 1.02 H new ATOM 0 HA VAL A 11 -4.465 -3.521 -0.949 1.00 1.21 H new ATOM 0 HB VAL A 11 -4.189 -1.848 -3.369 1.00 1.57 H new ATOM 0 HG11 VAL A 11 -4.161 -0.047 -1.699 1.00 2.21 H new ATOM 0 HG12 VAL A 11 -5.513 -1.175 -1.439 1.00 2.21 H new ATOM 0 HG13 VAL A 11 -4.071 -1.258 -0.399 1.00 2.21 H new ATOM 0 HG21 VAL A 11 -2.053 -0.842 -2.705 1.00 1.75 H new ATOM 0 HG22 VAL A 11 -1.855 -2.095 -1.457 1.00 1.75 H new ATOM 0 HG23 VAL A 11 -1.867 -2.547 -3.179 1.00 1.75 H new ATOM 182 N CYS A 12 -6.460 -4.229 -2.363 1.00 1.34 N ATOM 183 CA CYS A 12 -7.574 -4.647 -3.206 1.00 1.64 C ATOM 184 C CYS A 12 -8.006 -3.520 -4.132 1.00 1.93 C ATOM 185 O CYS A 12 -8.405 -2.443 -3.685 1.00 2.04 O ATOM 186 CB CYS A 12 -8.775 -5.088 -2.366 1.00 1.81 C ATOM 187 SG CYS A 12 -10.269 -5.435 -3.343 1.00 2.24 S ATOM 0 H CYS A 12 -6.672 -4.159 -1.368 1.00 1.34 H new ATOM 0 HA CYS A 12 -7.225 -5.493 -3.799 1.00 1.64 H new ATOM 0 HB2 CYS A 12 -8.504 -5.982 -1.804 1.00 1.81 H new ATOM 0 HB3 CYS A 12 -9.002 -4.310 -1.637 1.00 1.81 H new ATOM 0 HG CYS A 12 -11.296 -5.520 -2.550 1.00 2.24 H new ATOM 192 N MET A 13 -7.910 -3.778 -5.425 1.00 2.37 N ATOM 193 CA MET A 13 -8.468 -2.894 -6.428 1.00 2.90 C ATOM 194 C MET A 13 -9.444 -3.698 -7.282 1.00 3.31 C ATOM 195 O MET A 13 -9.714 -3.366 -8.435 1.00 3.89 O ATOM 196 CB MET A 13 -7.351 -2.275 -7.283 1.00 3.36 C ATOM 197 CG MET A 13 -7.807 -1.087 -8.120 1.00 3.78 C ATOM 198 SD MET A 13 -6.446 -0.265 -8.978 1.00 4.53 S ATOM 199 CE MET A 13 -5.839 -1.591 -10.019 1.00 5.12 C ATOM 0 H MET A 13 -7.445 -4.602 -5.805 1.00 2.37 H new ATOM 0 HA MET A 13 -8.999 -2.069 -5.952 1.00 2.90 H new ATOM 0 HB2 MET A 13 -6.539 -1.957 -6.629 1.00 3.36 H new ATOM 0 HB3 MET A 13 -6.946 -3.040 -7.945 1.00 3.36 H new ATOM 0 HG2 MET A 13 -8.540 -1.425 -8.853 1.00 3.78 H new ATOM 0 HG3 MET A 13 -8.311 -0.367 -7.475 1.00 3.78 H new ATOM 0 HE1 MET A 13 -5.187 -1.179 -10.790 1.00 5.12 H new ATOM 0 HE2 MET A 13 -5.279 -2.303 -9.412 1.00 5.12 H new ATOM 0 HE3 MET A 13 -6.681 -2.099 -10.489 1.00 5.12 H new ATOM 209 N GLY A 14 -9.946 -4.788 -6.697 1.00 3.15 N ATOM 210 CA GLY A 14 -10.859 -5.671 -7.403 1.00 3.68 C ATOM 211 C GLY A 14 -12.197 -5.022 -7.682 1.00 3.86 C ATOM 212 O GLY A 14 -12.448 -3.908 -7.241 1.00 3.63 O ATOM 0 H GLY A 14 -9.733 -5.074 -5.741 1.00 3.15 H new ATOM 0 HA2 GLY A 14 -10.405 -5.979 -8.345 1.00 3.68 H new ATOM 0 HA3 GLY A 14 -11.014 -6.575 -6.813 1.00 3.68 H new ATOM 216 N THR A 15 -13.090 -5.751 -8.332 1.00 4.43 N ATOM 217 CA THR A 15 -14.328 -5.171 -8.837 1.00 4.67 C ATOM 218 C THR A 15 -15.213 -4.634 -7.712 1.00 4.26 C ATOM 219 O THR A 15 -15.755 -3.533 -7.810 1.00 4.19 O ATOM 220 CB THR A 15 -15.122 -6.209 -9.647 1.00 5.44 C ATOM 221 OG1 THR A 15 -14.220 -7.020 -10.414 1.00 5.88 O ATOM 222 CG2 THR A 15 -16.105 -5.523 -10.578 1.00 5.97 C ATOM 0 H THR A 15 -12.982 -6.747 -8.523 1.00 4.43 H new ATOM 0 HA THR A 15 -14.044 -4.337 -9.479 1.00 4.67 H new ATOM 0 HB THR A 15 -15.678 -6.838 -8.952 1.00 5.44 H new ATOM 0 HG1 THR A 15 -14.730 -7.681 -10.927 1.00 5.88 H new ATOM 0 HG21 THR A 15 -16.657 -6.275 -11.142 1.00 5.97 H new ATOM 0 HG22 THR A 15 -16.803 -4.924 -9.993 1.00 5.97 H new ATOM 0 HG23 THR A 15 -15.562 -4.877 -11.268 1.00 5.97 H new ATOM 230 N ALA A 16 -15.339 -5.406 -6.643 1.00 4.19 N ATOM 231 CA ALA A 16 -16.227 -5.044 -5.547 1.00 4.01 C ATOM 232 C ALA A 16 -15.698 -3.845 -4.763 1.00 3.32 C ATOM 233 O ALA A 16 -16.394 -2.846 -4.585 1.00 3.20 O ATOM 234 CB ALA A 16 -16.432 -6.235 -4.623 1.00 4.41 C ATOM 0 H ALA A 16 -14.839 -6.285 -6.511 1.00 4.19 H new ATOM 0 HA ALA A 16 -17.186 -4.756 -5.977 1.00 4.01 H new ATOM 0 HB1 ALA A 16 -17.098 -5.952 -3.807 1.00 4.41 H new ATOM 0 HB2 ALA A 16 -16.874 -7.059 -5.184 1.00 4.41 H new ATOM 0 HB3 ALA A 16 -15.471 -6.549 -4.215 1.00 4.41 H new ATOM 240 N CYS A 17 -14.479 -3.961 -4.264 1.00 2.98 N ATOM 241 CA CYS A 17 -13.899 -2.923 -3.425 1.00 2.50 C ATOM 242 C CYS A 17 -13.600 -1.634 -4.216 1.00 2.22 C ATOM 243 O CYS A 17 -13.805 -0.529 -3.711 1.00 2.18 O ATOM 244 CB CYS A 17 -12.647 -3.471 -2.739 1.00 2.33 C ATOM 245 SG CYS A 17 -13.062 -4.834 -1.604 1.00 2.81 S ATOM 0 H CYS A 17 -13.870 -4.764 -4.425 1.00 2.98 H new ATOM 0 HA CYS A 17 -14.628 -2.644 -2.664 1.00 2.50 H new ATOM 0 HB2 CYS A 17 -11.941 -3.823 -3.491 1.00 2.33 H new ATOM 0 HB3 CYS A 17 -12.152 -2.672 -2.187 1.00 2.33 H new ATOM 0 HG CYS A 17 -12.014 -5.149 -0.902 1.00 2.81 H new ATOM 250 N PHE A 18 -13.145 -1.782 -5.465 1.00 2.35 N ATOM 251 CA PHE A 18 -12.756 -0.640 -6.313 1.00 2.43 C ATOM 252 C PHE A 18 -13.932 0.284 -6.636 1.00 2.49 C ATOM 253 O PHE A 18 -13.759 1.502 -6.759 1.00 2.58 O ATOM 254 CB PHE A 18 -12.118 -1.132 -7.616 1.00 2.91 C ATOM 255 CG PHE A 18 -11.875 -0.058 -8.644 1.00 3.20 C ATOM 256 CD1 PHE A 18 -10.780 0.788 -8.535 1.00 3.33 C ATOM 257 CD2 PHE A 18 -12.741 0.109 -9.710 1.00 3.57 C ATOM 258 CE1 PHE A 18 -10.554 1.777 -9.475 1.00 3.84 C ATOM 259 CE2 PHE A 18 -12.520 1.095 -10.651 1.00 4.04 C ATOM 260 CZ PHE A 18 -11.428 1.916 -10.549 1.00 4.18 C ATOM 0 H PHE A 18 -13.035 -2.689 -5.918 1.00 2.35 H new ATOM 0 HA PHE A 18 -12.031 -0.061 -5.740 1.00 2.43 H new ATOM 0 HB2 PHE A 18 -11.168 -1.612 -7.381 1.00 2.91 H new ATOM 0 HB3 PHE A 18 -12.761 -1.896 -8.054 1.00 2.91 H new ATOM 0 HD1 PHE A 18 -10.097 0.673 -7.707 1.00 3.33 H new ATOM 0 HD2 PHE A 18 -13.599 -0.539 -9.807 1.00 3.57 H new ATOM 0 HE1 PHE A 18 -9.705 2.437 -9.376 1.00 3.84 H new ATOM 0 HE2 PHE A 18 -13.211 1.220 -11.471 1.00 4.04 H new ATOM 0 HZ PHE A 18 -11.246 2.670 -11.301 1.00 4.18 H new ATOM 270 N VAL A 19 -15.127 -0.285 -6.730 1.00 2.63 N ATOM 271 CA VAL A 19 -16.286 0.423 -7.280 1.00 2.75 C ATOM 272 C VAL A 19 -16.733 1.551 -6.349 1.00 2.50 C ATOM 273 O VAL A 19 -17.381 2.506 -6.778 1.00 2.61 O ATOM 274 CB VAL A 19 -17.469 -0.544 -7.550 1.00 3.19 C ATOM 275 CG1 VAL A 19 -18.142 -0.980 -6.255 1.00 3.59 C ATOM 276 CG2 VAL A 19 -18.476 0.085 -8.500 1.00 3.65 C ATOM 0 H VAL A 19 -15.324 -1.240 -6.432 1.00 2.63 H new ATOM 0 HA VAL A 19 -15.976 0.856 -8.231 1.00 2.75 H new ATOM 0 HB VAL A 19 -17.063 -1.437 -8.025 1.00 3.19 H new ATOM 0 HG11 VAL A 19 -18.966 -1.656 -6.483 1.00 3.59 H new ATOM 0 HG12 VAL A 19 -17.417 -1.492 -5.622 1.00 3.59 H new ATOM 0 HG13 VAL A 19 -18.526 -0.104 -5.732 1.00 3.59 H new ATOM 0 HG21 VAL A 19 -19.296 -0.612 -8.674 1.00 3.65 H new ATOM 0 HG22 VAL A 19 -18.867 1.003 -8.061 1.00 3.65 H new ATOM 0 HG23 VAL A 19 -17.988 0.315 -9.447 1.00 3.65 H new ATOM 286 N LYS A 20 -16.346 1.449 -5.084 1.00 2.35 N ATOM 287 CA LYS A 20 -16.750 2.411 -4.063 1.00 2.40 C ATOM 288 C LYS A 20 -15.856 3.653 -4.092 1.00 2.13 C ATOM 289 O LYS A 20 -15.845 4.443 -3.147 1.00 2.30 O ATOM 290 CB LYS A 20 -16.684 1.760 -2.681 1.00 2.62 C ATOM 291 CG LYS A 20 -17.463 0.463 -2.586 1.00 3.06 C ATOM 292 CD LYS A 20 -17.373 -0.145 -1.198 1.00 3.55 C ATOM 293 CE LYS A 20 -18.155 -1.444 -1.114 1.00 4.20 C ATOM 294 NZ LYS A 20 -17.565 -2.510 -1.970 1.00 4.79 N ATOM 0 H LYS A 20 -15.746 0.701 -4.736 1.00 2.35 H new ATOM 0 HA LYS A 20 -17.774 2.720 -4.273 1.00 2.40 H new ATOM 0 HB2 LYS A 20 -15.641 1.568 -2.428 1.00 2.62 H new ATOM 0 HB3 LYS A 20 -17.068 2.460 -1.939 1.00 2.62 H new ATOM 0 HG2 LYS A 20 -18.508 0.647 -2.836 1.00 3.06 H new ATOM 0 HG3 LYS A 20 -17.080 -0.246 -3.320 1.00 3.06 H new ATOM 0 HD2 LYS A 20 -16.329 -0.330 -0.946 1.00 3.55 H new ATOM 0 HD3 LYS A 20 -17.758 0.562 -0.463 1.00 3.55 H new ATOM 0 HE2 LYS A 20 -18.181 -1.784 -0.079 1.00 4.20 H new ATOM 0 HE3 LYS A 20 -19.187 -1.266 -1.417 1.00 4.20 H new ATOM 0 HZ1 LYS A 20 -18.079 -3.401 -1.818 1.00 4.79 H new ATOM 0 HZ2 LYS A 20 -17.640 -2.234 -2.970 1.00 4.79 H new ATOM 0 HZ3 LYS A 20 -16.564 -2.641 -1.721 1.00 4.79 H new ATOM 308 N GLY A 21 -15.093 3.803 -5.172 1.00 1.87 N ATOM 309 CA GLY A 21 -14.232 4.962 -5.326 1.00 1.72 C ATOM 310 C GLY A 21 -12.881 4.752 -4.683 1.00 1.41 C ATOM 311 O GLY A 21 -12.207 5.708 -4.284 1.00 1.40 O ATOM 0 H GLY A 21 -15.056 3.139 -5.946 1.00 1.87 H new ATOM 0 HA2 GLY A 21 -14.099 5.177 -6.386 1.00 1.72 H new ATOM 0 HA3 GLY A 21 -14.714 5.833 -4.882 1.00 1.72 H new ATOM 315 N ALA A 22 -12.455 3.498 -4.644 1.00 1.30 N ATOM 316 CA ALA A 22 -11.260 3.121 -3.909 1.00 1.24 C ATOM 317 C ALA A 22 -9.999 3.593 -4.617 1.00 1.03 C ATOM 318 O ALA A 22 -8.956 3.757 -3.987 1.00 1.06 O ATOM 319 CB ALA A 22 -11.216 1.616 -3.704 1.00 1.46 C ATOM 0 H ALA A 22 -12.922 2.723 -5.115 1.00 1.30 H new ATOM 0 HA ALA A 22 -11.301 3.610 -2.936 1.00 1.24 H new ATOM 0 HB1 ALA A 22 -10.315 1.350 -3.152 1.00 1.46 H new ATOM 0 HB2 ALA A 22 -12.094 1.300 -3.140 1.00 1.46 H new ATOM 0 HB3 ALA A 22 -11.208 1.117 -4.673 1.00 1.46 H new ATOM 325 N ASP A 23 -10.097 3.859 -5.913 1.00 1.00 N ATOM 326 CA ASP A 23 -8.928 4.271 -6.671 1.00 1.04 C ATOM 327 C ASP A 23 -8.306 5.517 -6.073 1.00 0.84 C ATOM 328 O ASP A 23 -7.107 5.564 -5.868 1.00 0.78 O ATOM 329 CB ASP A 23 -9.251 4.532 -8.140 1.00 1.37 C ATOM 330 CG ASP A 23 -8.077 5.177 -8.865 1.00 1.81 C ATOM 331 OD1 ASP A 23 -7.033 4.505 -9.026 1.00 2.42 O ATOM 332 OD2 ASP A 23 -8.199 6.345 -9.300 1.00 2.00 O ATOM 0 H ASP A 23 -10.960 3.798 -6.453 1.00 1.00 H new ATOM 0 HA ASP A 23 -8.221 3.443 -6.617 1.00 1.04 H new ATOM 0 HB2 ASP A 23 -9.510 3.593 -8.629 1.00 1.37 H new ATOM 0 HB3 ASP A 23 -10.124 5.180 -8.212 1.00 1.37 H new ATOM 337 N LYS A 24 -9.116 6.497 -5.716 1.00 0.83 N ATOM 338 CA LYS A 24 -8.565 7.780 -5.305 1.00 0.85 C ATOM 339 C LYS A 24 -7.751 7.654 -4.027 1.00 0.81 C ATOM 340 O LYS A 24 -6.678 8.249 -3.918 1.00 0.83 O ATOM 341 CB LYS A 24 -9.659 8.840 -5.169 1.00 1.04 C ATOM 342 CG LYS A 24 -9.993 9.518 -6.492 1.00 1.35 C ATOM 343 CD LYS A 24 -10.565 8.540 -7.509 1.00 1.89 C ATOM 344 CE LYS A 24 -10.322 9.011 -8.933 1.00 2.46 C ATOM 345 NZ LYS A 24 -8.884 8.933 -9.301 1.00 3.03 N ATOM 0 H LYS A 24 -10.134 6.436 -5.701 1.00 0.83 H new ATOM 0 HA LYS A 24 -7.886 8.110 -6.092 1.00 0.85 H new ATOM 0 HB2 LYS A 24 -10.560 8.376 -4.766 1.00 1.04 H new ATOM 0 HB3 LYS A 24 -9.340 9.594 -4.450 1.00 1.04 H new ATOM 0 HG2 LYS A 24 -10.711 10.319 -6.317 1.00 1.35 H new ATOM 0 HG3 LYS A 24 -9.093 9.979 -6.900 1.00 1.35 H new ATOM 0 HD2 LYS A 24 -10.111 7.559 -7.367 1.00 1.89 H new ATOM 0 HD3 LYS A 24 -11.636 8.424 -7.341 1.00 1.89 H new ATOM 0 HE2 LYS A 24 -10.907 8.402 -9.622 1.00 2.46 H new ATOM 0 HE3 LYS A 24 -10.670 10.038 -9.041 1.00 2.46 H new ATOM 0 HZ1 LYS A 24 -8.674 9.640 -10.034 1.00 3.03 H new ATOM 0 HZ2 LYS A 24 -8.300 9.121 -8.461 1.00 3.03 H new ATOM 0 HZ3 LYS A 24 -8.670 7.983 -9.665 1.00 3.03 H new ATOM 359 N VAL A 25 -8.215 6.845 -3.086 1.00 0.87 N ATOM 360 CA VAL A 25 -7.476 6.640 -1.867 1.00 1.01 C ATOM 361 C VAL A 25 -6.201 5.869 -2.149 1.00 0.81 C ATOM 362 O VAL A 25 -5.124 6.256 -1.698 1.00 0.74 O ATOM 363 CB VAL A 25 -8.321 5.941 -0.788 1.00 1.39 C ATOM 364 CG1 VAL A 25 -9.128 6.963 -0.008 1.00 2.26 C ATOM 365 CG2 VAL A 25 -9.252 4.899 -1.373 1.00 1.53 C ATOM 0 H VAL A 25 -9.092 6.328 -3.149 1.00 0.87 H new ATOM 0 HA VAL A 25 -7.211 7.621 -1.471 1.00 1.01 H new ATOM 0 HB VAL A 25 -7.627 5.430 -0.121 1.00 1.39 H new ATOM 0 HG11 VAL A 25 -9.721 6.455 0.752 1.00 2.26 H new ATOM 0 HG12 VAL A 25 -8.452 7.671 0.472 1.00 2.26 H new ATOM 0 HG13 VAL A 25 -9.791 7.499 -0.688 1.00 2.26 H new ATOM 0 HG21 VAL A 25 -9.827 4.434 -0.572 1.00 1.53 H new ATOM 0 HG22 VAL A 25 -9.933 5.375 -2.079 1.00 1.53 H new ATOM 0 HG23 VAL A 25 -8.667 4.138 -1.889 1.00 1.53 H new ATOM 375 N VAL A 26 -6.313 4.792 -2.915 1.00 0.80 N ATOM 376 CA VAL A 26 -5.134 4.024 -3.281 1.00 0.81 C ATOM 377 C VAL A 26 -4.213 4.850 -4.177 1.00 0.67 C ATOM 378 O VAL A 26 -3.022 4.588 -4.258 1.00 0.70 O ATOM 379 CB VAL A 26 -5.467 2.673 -3.959 1.00 1.00 C ATOM 380 CG1 VAL A 26 -6.388 1.842 -3.080 1.00 1.57 C ATOM 381 CG2 VAL A 26 -6.079 2.884 -5.329 1.00 1.37 C ATOM 0 H VAL A 26 -7.193 4.436 -3.289 1.00 0.80 H new ATOM 0 HA VAL A 26 -4.623 3.787 -2.348 1.00 0.81 H new ATOM 0 HB VAL A 26 -4.533 2.126 -4.091 1.00 1.00 H new ATOM 0 HG11 VAL A 26 -6.609 0.897 -3.576 1.00 1.57 H new ATOM 0 HG12 VAL A 26 -5.900 1.645 -2.125 1.00 1.57 H new ATOM 0 HG13 VAL A 26 -7.316 2.387 -2.908 1.00 1.57 H new ATOM 0 HG21 VAL A 26 -6.302 1.917 -5.781 1.00 1.37 H new ATOM 0 HG22 VAL A 26 -6.999 3.460 -5.232 1.00 1.37 H new ATOM 0 HG23 VAL A 26 -5.377 3.427 -5.962 1.00 1.37 H new ATOM 391 N HIS A 27 -4.780 5.826 -4.890 1.00 0.63 N ATOM 392 CA HIS A 27 -3.983 6.712 -5.723 1.00 0.65 C ATOM 393 C HIS A 27 -2.994 7.461 -4.866 1.00 0.55 C ATOM 394 O HIS A 27 -1.818 7.582 -5.207 1.00 0.57 O ATOM 395 CB HIS A 27 -4.853 7.688 -6.521 1.00 0.78 C ATOM 396 CG HIS A 27 -4.081 8.414 -7.577 1.00 0.95 C ATOM 397 ND1 HIS A 27 -3.259 9.478 -7.302 1.00 1.01 N ATOM 398 CD2 HIS A 27 -3.964 8.188 -8.907 1.00 1.21 C ATOM 399 CE1 HIS A 27 -2.660 9.867 -8.404 1.00 1.24 C ATOM 400 NE2 HIS A 27 -3.070 9.105 -9.398 1.00 1.35 N ATOM 0 H HIS A 27 -5.782 6.017 -4.904 1.00 0.63 H new ATOM 0 HA HIS A 27 -3.446 6.100 -6.447 1.00 0.65 H new ATOM 0 HB2 HIS A 27 -5.673 7.141 -6.987 1.00 0.78 H new ATOM 0 HB3 HIS A 27 -5.299 8.412 -5.839 1.00 0.78 H new ATOM 0 HD1 HIS A 27 -3.133 9.902 -6.383 1.00 1.01 H new ATOM 0 HD2 HIS A 27 -4.479 7.427 -9.475 1.00 1.21 H new ATOM 0 HE1 HIS A 27 -1.950 10.677 -8.483 1.00 1.24 H new ATOM 409 N ALA A 28 -3.495 7.950 -3.751 1.00 0.52 N ATOM 410 CA ALA A 28 -2.665 8.612 -2.761 1.00 0.54 C ATOM 411 C ALA A 28 -1.552 7.671 -2.330 1.00 0.49 C ATOM 412 O ALA A 28 -0.411 8.075 -2.176 1.00 0.52 O ATOM 413 CB ALA A 28 -3.499 9.052 -1.568 1.00 0.65 C ATOM 0 H ALA A 28 -4.483 7.901 -3.504 1.00 0.52 H new ATOM 0 HA ALA A 28 -2.223 9.506 -3.200 1.00 0.54 H new ATOM 0 HB1 ALA A 28 -2.858 9.546 -0.838 1.00 0.65 H new ATOM 0 HB2 ALA A 28 -4.272 9.745 -1.900 1.00 0.65 H new ATOM 0 HB3 ALA A 28 -3.966 8.181 -1.110 1.00 0.65 H new ATOM 419 N PHE A 29 -1.909 6.406 -2.179 1.00 0.51 N ATOM 420 CA PHE A 29 -0.954 5.353 -1.854 1.00 0.59 C ATOM 421 C PHE A 29 0.094 5.226 -2.954 1.00 0.59 C ATOM 422 O PHE A 29 1.290 5.133 -2.691 1.00 0.66 O ATOM 423 CB PHE A 29 -1.696 4.031 -1.711 1.00 0.75 C ATOM 424 CG PHE A 29 -1.202 3.193 -0.586 1.00 0.91 C ATOM 425 CD1 PHE A 29 0.142 3.150 -0.288 1.00 1.05 C ATOM 426 CD2 PHE A 29 -2.082 2.454 0.179 1.00 1.49 C ATOM 427 CE1 PHE A 29 0.606 2.386 0.749 1.00 1.40 C ATOM 428 CE2 PHE A 29 -1.621 1.683 1.220 1.00 1.98 C ATOM 429 CZ PHE A 29 -0.274 1.650 1.508 1.00 1.84 C ATOM 0 H PHE A 29 -2.870 6.077 -2.278 1.00 0.51 H new ATOM 0 HA PHE A 29 -0.454 5.605 -0.919 1.00 0.59 H new ATOM 0 HB2 PHE A 29 -2.757 4.233 -1.565 1.00 0.75 H new ATOM 0 HB3 PHE A 29 -1.604 3.469 -2.640 1.00 0.75 H new ATOM 0 HD1 PHE A 29 0.838 3.726 -0.880 1.00 1.05 H new ATOM 0 HD2 PHE A 29 -3.139 2.482 -0.041 1.00 1.49 H new ATOM 0 HE1 PHE A 29 1.663 2.361 0.971 1.00 1.40 H new ATOM 0 HE2 PHE A 29 -2.314 1.104 1.812 1.00 1.98 H new ATOM 0 HZ PHE A 29 0.090 1.048 2.327 1.00 1.84 H new ATOM 439 N LYS A 30 -0.375 5.208 -4.189 1.00 0.62 N ATOM 440 CA LYS A 30 0.505 5.143 -5.347 1.00 0.74 C ATOM 441 C LYS A 30 1.545 6.259 -5.293 1.00 0.68 C ATOM 442 O LYS A 30 2.728 6.043 -5.540 1.00 0.79 O ATOM 443 CB LYS A 30 -0.328 5.200 -6.639 1.00 0.88 C ATOM 444 CG LYS A 30 -1.302 4.031 -6.763 1.00 1.49 C ATOM 445 CD LYS A 30 -2.331 4.232 -7.875 1.00 1.85 C ATOM 446 CE LYS A 30 -3.371 3.112 -7.869 1.00 2.43 C ATOM 447 NZ LYS A 30 -4.444 3.302 -8.891 1.00 2.85 N ATOM 0 H LYS A 30 -1.368 5.238 -4.419 1.00 0.62 H new ATOM 0 HA LYS A 30 1.046 4.197 -5.336 1.00 0.74 H new ATOM 0 HB2 LYS A 30 -0.885 6.136 -6.666 1.00 0.88 H new ATOM 0 HB3 LYS A 30 0.342 5.202 -7.499 1.00 0.88 H new ATOM 0 HG2 LYS A 30 -0.741 3.116 -6.954 1.00 1.49 H new ATOM 0 HG3 LYS A 30 -1.821 3.895 -5.814 1.00 1.49 H new ATOM 0 HD2 LYS A 30 -2.827 5.194 -7.747 1.00 1.85 H new ATOM 0 HD3 LYS A 30 -1.827 4.260 -8.841 1.00 1.85 H new ATOM 0 HE2 LYS A 30 -2.872 2.160 -8.048 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -3.826 3.052 -6.880 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 -4.759 2.374 -9.241 1.00 2.85 H new ATOM 0 HZ2 LYS A 30 -5.249 3.801 -8.461 1.00 2.85 H new ATOM 0 HZ3 LYS A 30 -4.073 3.863 -9.684 1.00 2.85 H new ATOM 461 N GLU A 31 1.097 7.429 -4.890 1.00 0.61 N ATOM 462 CA GLU A 31 1.956 8.611 -4.823 1.00 0.73 C ATOM 463 C GLU A 31 2.753 8.642 -3.542 1.00 0.72 C ATOM 464 O GLU A 31 3.845 9.202 -3.501 1.00 0.83 O ATOM 465 CB GLU A 31 1.118 9.880 -4.937 1.00 0.87 C ATOM 466 CG GLU A 31 0.253 9.944 -6.174 1.00 1.24 C ATOM 467 CD GLU A 31 -0.648 11.153 -6.160 1.00 1.84 C ATOM 468 OE1 GLU A 31 -0.212 12.229 -6.615 1.00 2.21 O ATOM 469 OE2 GLU A 31 -1.800 11.035 -5.697 1.00 2.23 O ATOM 0 H GLU A 31 0.134 7.596 -4.599 1.00 0.61 H new ATOM 0 HA GLU A 31 2.654 8.560 -5.658 1.00 0.73 H new ATOM 0 HB2 GLU A 31 0.480 9.960 -4.057 1.00 0.87 H new ATOM 0 HB3 GLU A 31 1.784 10.743 -4.928 1.00 0.87 H new ATOM 0 HG2 GLU A 31 0.887 9.972 -7.061 1.00 1.24 H new ATOM 0 HG3 GLU A 31 -0.352 9.040 -6.243 1.00 1.24 H new ATOM 476 N GLN A 32 2.195 8.062 -2.505 1.00 0.70 N ATOM 477 CA GLN A 32 2.850 7.973 -1.237 1.00 0.85 C ATOM 478 C GLN A 32 4.068 7.077 -1.354 1.00 0.92 C ATOM 479 O GLN A 32 4.973 7.149 -0.524 1.00 1.16 O ATOM 480 CB GLN A 32 1.890 7.460 -0.183 1.00 0.89 C ATOM 481 CG GLN A 32 1.986 5.975 0.016 1.00 1.46 C ATOM 482 CD GLN A 32 1.851 5.578 1.463 1.00 1.62 C ATOM 483 OE1 GLN A 32 2.436 4.601 1.911 1.00 2.54 O ATOM 484 NE2 GLN A 32 1.071 6.341 2.198 1.00 1.18 N ATOM 0 H GLN A 32 1.267 7.638 -2.526 1.00 0.70 H new ATOM 0 HA GLN A 32 3.180 8.965 -0.930 1.00 0.85 H new ATOM 0 HB2 GLN A 32 2.093 7.963 0.763 1.00 0.89 H new ATOM 0 HB3 GLN A 32 0.871 7.719 -0.469 1.00 0.89 H new ATOM 0 HG2 GLN A 32 1.208 5.482 -0.567 1.00 1.46 H new ATOM 0 HG3 GLN A 32 2.943 5.621 -0.367 1.00 1.46 H new ATOM 0 HE21 GLN A 32 0.604 7.146 1.780 1.00 1.18 H new ATOM 0 HE22 GLN A 32 0.933 6.128 3.186 1.00 1.18 H new ATOM 493 N LEU A 33 4.071 6.203 -2.379 1.00 0.81 N ATOM 494 CA LEU A 33 5.267 5.457 -2.698 1.00 0.93 C ATOM 495 C LEU A 33 6.383 6.454 -2.812 1.00 1.07 C ATOM 496 O LEU A 33 7.394 6.326 -2.121 1.00 1.69 O ATOM 497 CB LEU A 33 5.115 4.638 -3.993 1.00 1.17 C ATOM 498 CG LEU A 33 6.414 4.372 -4.774 1.00 1.42 C ATOM 499 CD1 LEU A 33 7.442 3.614 -3.955 1.00 2.06 C ATOM 500 CD2 LEU A 33 6.128 3.599 -6.036 1.00 1.99 C ATOM 0 H LEU A 33 3.269 6.010 -2.979 1.00 0.81 H new ATOM 0 HA LEU A 33 5.472 4.727 -1.915 1.00 0.93 H new ATOM 0 HB2 LEU A 33 4.661 3.679 -3.743 1.00 1.17 H new ATOM 0 HB3 LEU A 33 4.418 5.159 -4.650 1.00 1.17 H new ATOM 0 HG LEU A 33 6.829 5.350 -5.019 1.00 1.42 H new ATOM 0 HD11 LEU A 33 8.338 3.454 -4.554 1.00 2.06 H new ATOM 0 HD12 LEU A 33 7.698 4.192 -3.067 1.00 2.06 H new ATOM 0 HD13 LEU A 33 7.029 2.651 -3.654 1.00 2.06 H new ATOM 0 HD21 LEU A 33 7.060 3.422 -6.573 1.00 1.99 H new ATOM 0 HD22 LEU A 33 5.668 2.644 -5.781 1.00 1.99 H new ATOM 0 HD23 LEU A 33 5.449 4.172 -6.667 1.00 1.99 H new ATOM 512 N LYS A 34 6.137 7.461 -3.673 1.00 0.94 N ATOM 513 CA LYS A 34 6.935 8.693 -3.796 1.00 1.45 C ATOM 514 C LYS A 34 8.367 8.435 -4.248 1.00 1.39 C ATOM 515 O LYS A 34 8.996 9.264 -4.911 1.00 1.76 O ATOM 516 CB LYS A 34 6.832 9.493 -2.489 1.00 2.17 C ATOM 517 CG LYS A 34 7.814 9.108 -1.384 1.00 2.88 C ATOM 518 CD LYS A 34 9.148 9.822 -1.531 1.00 3.44 C ATOM 519 CE LYS A 34 10.171 9.307 -0.532 1.00 3.73 C ATOM 520 NZ LYS A 34 9.719 9.459 0.877 1.00 4.48 N ATOM 0 H LYS A 34 5.351 7.437 -4.323 1.00 0.94 H new ATOM 0 HA LYS A 34 6.519 9.303 -4.598 1.00 1.45 H new ATOM 0 HB2 LYS A 34 6.974 10.548 -2.721 1.00 2.17 H new ATOM 0 HB3 LYS A 34 5.819 9.386 -2.100 1.00 2.17 H new ATOM 0 HG2 LYS A 34 7.380 9.348 -0.414 1.00 2.88 H new ATOM 0 HG3 LYS A 34 7.976 8.030 -1.403 1.00 2.88 H new ATOM 0 HD2 LYS A 34 9.526 9.683 -2.544 1.00 3.44 H new ATOM 0 HD3 LYS A 34 9.006 10.893 -1.388 1.00 3.44 H new ATOM 0 HE2 LYS A 34 10.373 8.255 -0.734 1.00 3.73 H new ATOM 0 HE3 LYS A 34 11.110 9.844 -0.669 1.00 3.73 H new ATOM 0 HZ1 LYS A 34 10.501 9.221 1.520 1.00 4.48 H new ATOM 0 HZ2 LYS A 34 9.422 10.442 1.042 1.00 4.48 H new ATOM 0 HZ3 LYS A 34 8.918 8.821 1.055 1.00 4.48 H new ATOM 534 N ILE A 35 8.821 7.259 -3.894 1.00 1.35 N ATOM 535 CA ILE A 35 10.006 6.617 -4.403 1.00 1.63 C ATOM 536 C ILE A 35 11.274 7.449 -4.294 1.00 1.96 C ATOM 537 O ILE A 35 11.312 8.516 -3.686 1.00 2.64 O ATOM 538 CB ILE A 35 9.830 6.166 -5.860 1.00 2.12 C ATOM 539 CG1 ILE A 35 8.410 6.360 -6.377 1.00 2.74 C ATOM 540 CG2 ILE A 35 10.181 4.710 -5.957 1.00 2.59 C ATOM 541 CD1 ILE A 35 8.301 6.325 -7.881 1.00 3.76 C ATOM 0 H ILE A 35 8.341 6.688 -3.198 1.00 1.35 H new ATOM 0 HA ILE A 35 10.134 5.751 -3.754 1.00 1.63 H new ATOM 0 HB ILE A 35 10.486 6.784 -6.473 1.00 2.12 H new ATOM 0 HG12 ILE A 35 7.771 5.583 -5.957 1.00 2.74 H new ATOM 0 HG13 ILE A 35 8.029 7.315 -6.016 1.00 2.74 H new ATOM 0 HG21 ILE A 35 10.061 4.375 -6.987 1.00 2.59 H new ATOM 0 HG22 ILE A 35 11.215 4.564 -5.646 1.00 2.59 H new ATOM 0 HG23 ILE A 35 9.522 4.133 -5.308 1.00 2.59 H new ATOM 0 HD11 ILE A 35 7.261 6.470 -8.174 1.00 3.76 H new ATOM 0 HD12 ILE A 35 8.913 7.119 -8.309 1.00 3.76 H new ATOM 0 HD13 ILE A 35 8.650 5.360 -8.249 1.00 3.76 H new ATOM 553 N ASP A 36 12.315 6.896 -4.884 1.00 2.13 N ATOM 554 CA ASP A 36 13.647 7.461 -4.846 1.00 2.80 C ATOM 555 C ASP A 36 14.402 6.910 -6.021 1.00 3.12 C ATOM 556 O ASP A 36 15.096 7.627 -6.734 1.00 3.82 O ATOM 557 CB ASP A 36 14.359 7.052 -3.565 1.00 3.08 C ATOM 558 CG ASP A 36 15.523 7.964 -3.229 1.00 3.97 C ATOM 559 OD1 ASP A 36 15.286 9.120 -2.816 1.00 4.62 O ATOM 560 OD2 ASP A 36 16.686 7.524 -3.371 1.00 4.20 O ATOM 0 H ASP A 36 12.257 6.026 -5.413 1.00 2.13 H new ATOM 0 HA ASP A 36 13.593 8.549 -4.881 1.00 2.80 H new ATOM 0 HB2 ASP A 36 13.647 7.059 -2.740 1.00 3.08 H new ATOM 0 HB3 ASP A 36 14.721 6.029 -3.666 1.00 3.08 H new ATOM 565 N ILE A 37 14.185 5.612 -6.235 1.00 2.97 N ATOM 566 CA ILE A 37 14.868 4.857 -7.281 1.00 3.62 C ATOM 567 C ILE A 37 14.181 3.541 -7.595 1.00 3.68 C ATOM 568 O ILE A 37 14.579 2.835 -8.522 1.00 4.36 O ATOM 569 CB ILE A 37 16.285 4.483 -6.861 1.00 4.24 C ATOM 570 CG1 ILE A 37 16.211 3.893 -5.466 1.00 4.13 C ATOM 571 CG2 ILE A 37 17.252 5.655 -6.945 1.00 4.75 C ATOM 572 CD1 ILE A 37 17.553 3.668 -4.802 1.00 5.00 C ATOM 0 H ILE A 37 13.530 5.056 -5.686 1.00 2.97 H new ATOM 0 HA ILE A 37 14.858 5.516 -8.150 1.00 3.62 H new ATOM 0 HB ILE A 37 16.689 3.745 -7.555 1.00 4.24 H new ATOM 0 HG12 ILE A 37 15.616 4.556 -4.837 1.00 4.13 H new ATOM 0 HG13 ILE A 37 15.682 2.941 -5.516 1.00 4.13 H new ATOM 0 HG21 ILE A 37 18.245 5.330 -6.634 1.00 4.75 H new ATOM 0 HG22 ILE A 37 17.294 6.019 -7.971 1.00 4.75 H new ATOM 0 HG23 ILE A 37 16.911 6.456 -6.289 1.00 4.75 H new ATOM 0 HD11 ILE A 37 17.401 3.244 -3.809 1.00 5.00 H new ATOM 0 HD12 ILE A 37 18.146 2.979 -5.404 1.00 5.00 H new ATOM 0 HD13 ILE A 37 18.079 4.618 -4.714 1.00 5.00 H new ATOM 584 N GLY A 38 13.140 3.226 -6.865 1.00 3.22 N ATOM 585 CA GLY A 38 12.561 1.915 -6.966 1.00 3.64 C ATOM 586 C GLY A 38 11.312 1.822 -6.149 1.00 3.45 C ATOM 587 O GLY A 38 10.226 1.616 -6.682 1.00 4.13 O ATOM 0 H GLY A 38 12.683 3.853 -6.203 1.00 3.22 H new ATOM 0 HA2 GLY A 38 12.336 1.691 -8.009 1.00 3.64 H new ATOM 0 HA3 GLY A 38 13.279 1.168 -6.627 1.00 3.64 H new ATOM 591 N ASP A 39 11.473 2.072 -4.852 1.00 2.80 N ATOM 592 CA ASP A 39 10.378 1.990 -3.889 1.00 2.71 C ATOM 593 C ASP A 39 10.723 2.667 -2.593 1.00 2.33 C ATOM 594 O ASP A 39 11.634 2.239 -1.877 1.00 2.74 O ATOM 595 CB ASP A 39 10.000 0.567 -3.565 1.00 3.05 C ATOM 596 CG ASP A 39 9.292 -0.166 -4.688 1.00 3.76 C ATOM 597 OD1 ASP A 39 8.161 0.226 -5.039 1.00 4.31 O ATOM 598 OD2 ASP A 39 9.867 -1.135 -5.224 1.00 4.14 O ATOM 0 H ASP A 39 12.367 2.337 -4.439 1.00 2.80 H new ATOM 0 HA ASP A 39 9.539 2.493 -4.370 1.00 2.71 H new ATOM 0 HB2 ASP A 39 10.902 0.016 -3.300 1.00 3.05 H new ATOM 0 HB3 ASP A 39 9.357 0.566 -2.685 1.00 3.05 H new ATOM 603 N VAL A 40 9.970 3.722 -2.319 1.00 1.99 N ATOM 604 CA VAL A 40 10.047 4.500 -1.082 1.00 2.05 C ATOM 605 C VAL A 40 11.296 5.315 -1.076 1.00 2.30 C ATOM 606 O VAL A 40 11.285 6.540 -1.129 1.00 2.96 O ATOM 607 CB VAL A 40 9.999 3.598 0.183 1.00 1.94 C ATOM 608 CG1 VAL A 40 10.887 4.095 1.306 1.00 2.24 C ATOM 609 CG2 VAL A 40 8.617 3.520 0.701 1.00 2.34 C ATOM 0 H VAL A 40 9.266 4.074 -2.968 1.00 1.99 H new ATOM 0 HA VAL A 40 9.175 5.154 -1.050 1.00 2.05 H new ATOM 0 HB VAL A 40 10.363 2.621 -0.134 1.00 1.94 H new ATOM 0 HG11 VAL A 40 10.807 3.421 2.159 1.00 2.24 H new ATOM 0 HG12 VAL A 40 11.922 4.127 0.965 1.00 2.24 H new ATOM 0 HG13 VAL A 40 10.572 5.095 1.604 1.00 2.24 H new ATOM 0 HG21 VAL A 40 8.596 2.886 1.587 1.00 2.34 H new ATOM 0 HG22 VAL A 40 8.269 4.520 0.962 1.00 2.34 H new ATOM 0 HG23 VAL A 40 7.965 3.097 -0.064 1.00 2.34 H new ATOM 619 N THR A 41 12.352 4.585 -1.090 1.00 2.14 N ATOM 620 CA THR A 41 13.683 5.116 -0.952 1.00 2.64 C ATOM 621 C THR A 41 14.692 4.042 -1.268 1.00 2.56 C ATOM 622 O THR A 41 15.444 4.170 -2.227 1.00 2.86 O ATOM 623 CB THR A 41 13.969 5.713 0.456 1.00 3.16 C ATOM 624 OG1 THR A 41 13.015 6.732 0.781 1.00 3.46 O ATOM 625 CG2 THR A 41 15.367 6.308 0.518 1.00 3.83 C ATOM 0 H THR A 41 12.326 3.571 -1.200 1.00 2.14 H new ATOM 0 HA THR A 41 13.767 5.940 -1.660 1.00 2.64 H new ATOM 0 HB THR A 41 13.890 4.900 1.177 1.00 3.16 H new ATOM 0 HG1 THR A 41 12.533 7.000 -0.029 1.00 3.46 H new ATOM 0 HG21 THR A 41 15.544 6.719 1.512 1.00 3.83 H new ATOM 0 HG22 THR A 41 16.103 5.531 0.311 1.00 3.83 H new ATOM 0 HG23 THR A 41 15.458 7.101 -0.224 1.00 3.83 H new ATOM 633 N PRO A 42 14.709 2.936 -0.509 1.00 2.63 N ATOM 634 CA PRO A 42 15.704 1.921 -0.717 1.00 2.78 C ATOM 635 C PRO A 42 15.432 1.035 -1.923 1.00 2.23 C ATOM 636 O PRO A 42 16.052 -0.022 -2.047 1.00 2.68 O ATOM 637 CB PRO A 42 15.674 1.105 0.572 1.00 3.58 C ATOM 638 CG PRO A 42 14.274 1.236 1.050 1.00 3.83 C ATOM 639 CD PRO A 42 13.828 2.609 0.629 1.00 3.17 C ATOM 0 HA PRO A 42 16.675 2.368 -0.931 1.00 2.78 H new ATOM 0 HB2 PRO A 42 15.938 0.063 0.391 1.00 3.58 H new ATOM 0 HB3 PRO A 42 16.383 1.490 1.305 1.00 3.58 H new ATOM 0 HG2 PRO A 42 13.637 0.466 0.613 1.00 3.83 H new ATOM 0 HG3 PRO A 42 14.217 1.120 2.132 1.00 3.83 H new ATOM 0 HD2 PRO A 42 12.778 2.615 0.336 1.00 3.17 H new ATOM 0 HD3 PRO A 42 13.937 3.330 1.439 1.00 3.17 H new ATOM 647 N ASP A 43 14.463 1.426 -2.774 1.00 1.68 N ATOM 648 CA ASP A 43 14.275 0.773 -4.065 1.00 2.02 C ATOM 649 C ASP A 43 13.470 -0.480 -3.840 1.00 1.92 C ATOM 650 O ASP A 43 13.282 -1.309 -4.725 1.00 2.45 O ATOM 651 CB ASP A 43 15.626 0.475 -4.748 1.00 2.73 C ATOM 652 CG ASP A 43 15.501 -0.299 -6.047 1.00 3.63 C ATOM 653 OD1 ASP A 43 15.166 0.319 -7.080 1.00 4.26 O ATOM 654 OD2 ASP A 43 15.719 -1.526 -6.037 1.00 4.00 O ATOM 0 H ASP A 43 13.808 2.185 -2.584 1.00 1.68 H new ATOM 0 HA ASP A 43 13.736 1.435 -4.743 1.00 2.02 H new ATOM 0 HB2 ASP A 43 16.138 1.417 -4.946 1.00 2.73 H new ATOM 0 HB3 ASP A 43 16.254 -0.090 -4.059 1.00 2.73 H new ATOM 659 N GLY A 44 12.941 -0.577 -2.638 1.00 1.56 N ATOM 660 CA GLY A 44 12.137 -1.703 -2.322 1.00 1.72 C ATOM 661 C GLY A 44 11.825 -1.792 -0.867 1.00 1.52 C ATOM 662 O GLY A 44 12.460 -2.517 -0.109 1.00 2.01 O ATOM 0 H GLY A 44 13.059 0.104 -1.888 1.00 1.56 H new ATOM 0 HA2 GLY A 44 11.206 -1.651 -2.887 1.00 1.72 H new ATOM 0 HA3 GLY A 44 12.650 -2.612 -2.636 1.00 1.72 H new ATOM 666 N ARG A 45 10.885 -0.967 -0.495 1.00 1.08 N ATOM 667 CA ARG A 45 10.185 -1.062 0.764 1.00 1.04 C ATOM 668 C ARG A 45 8.744 -1.335 0.419 1.00 0.95 C ATOM 669 O ARG A 45 7.854 -1.457 1.257 1.00 1.30 O ATOM 670 CB ARG A 45 10.333 0.258 1.477 1.00 1.03 C ATOM 671 CG ARG A 45 9.651 0.329 2.830 1.00 1.37 C ATOM 672 CD ARG A 45 10.467 1.149 3.814 1.00 1.78 C ATOM 673 NE ARG A 45 11.710 0.473 4.191 1.00 2.21 N ATOM 674 CZ ARG A 45 12.047 0.204 5.452 1.00 2.73 C ATOM 675 NH1 ARG A 45 11.235 0.554 6.446 1.00 3.14 N ATOM 676 NH2 ARG A 45 13.193 -0.416 5.722 1.00 3.34 N ATOM 0 H ARG A 45 10.573 -0.187 -1.073 1.00 1.08 H new ATOM 0 HA ARG A 45 10.571 -1.848 1.413 1.00 1.04 H new ATOM 0 HB2 ARG A 45 11.395 0.467 1.609 1.00 1.03 H new ATOM 0 HB3 ARG A 45 9.930 1.046 0.841 1.00 1.03 H new ATOM 0 HG2 ARG A 45 8.661 0.770 2.718 1.00 1.37 H new ATOM 0 HG3 ARG A 45 9.509 -0.678 3.222 1.00 1.37 H new ATOM 0 HD2 ARG A 45 10.700 2.118 3.373 1.00 1.78 H new ATOM 0 HD3 ARG A 45 9.873 1.340 4.707 1.00 1.78 H new ATOM 0 HE ARG A 45 12.352 0.193 3.449 1.00 2.21 H new ATOM 0 HH11 ARG A 45 10.355 1.028 6.243 1.00 3.14 H new ATOM 0 HH12 ARG A 45 11.492 0.348 7.411 1.00 3.14 H new ATOM 0 HH21 ARG A 45 13.817 -0.687 4.962 1.00 3.34 H new ATOM 0 HH22 ARG A 45 13.447 -0.620 6.689 1.00 3.34 H new ATOM 690 N PHE A 46 8.576 -1.431 -0.872 1.00 0.77 N ATOM 691 CA PHE A 46 7.300 -1.502 -1.513 1.00 0.81 C ATOM 692 C PHE A 46 7.278 -2.601 -2.574 1.00 0.98 C ATOM 693 O PHE A 46 8.319 -3.152 -2.935 1.00 1.61 O ATOM 694 CB PHE A 46 7.094 -0.182 -2.238 1.00 1.33 C ATOM 695 CG PHE A 46 6.235 0.854 -1.594 1.00 1.09 C ATOM 696 CD1 PHE A 46 4.898 0.645 -1.311 1.00 1.28 C ATOM 697 CD2 PHE A 46 6.780 2.083 -1.352 1.00 1.27 C ATOM 698 CE1 PHE A 46 4.125 1.658 -0.772 1.00 1.77 C ATOM 699 CE2 PHE A 46 6.017 3.114 -0.828 1.00 1.79 C ATOM 700 CZ PHE A 46 4.686 2.897 -0.530 1.00 2.07 C ATOM 0 H PHE A 46 9.357 -1.463 -1.527 1.00 0.77 H new ATOM 0 HA PHE A 46 6.533 -1.707 -0.766 1.00 0.81 H new ATOM 0 HB2 PHE A 46 8.076 0.260 -2.409 1.00 1.33 H new ATOM 0 HB3 PHE A 46 6.669 -0.404 -3.217 1.00 1.33 H new ATOM 0 HD1 PHE A 46 4.453 -0.318 -1.513 1.00 1.28 H new ATOM 0 HD2 PHE A 46 7.823 2.254 -1.573 1.00 1.27 H new ATOM 0 HE1 PHE A 46 3.085 1.480 -0.541 1.00 1.77 H new ATOM 0 HE2 PHE A 46 6.461 4.083 -0.653 1.00 1.79 H new ATOM 0 HZ PHE A 46 4.087 3.692 -0.110 1.00 2.07 H new ATOM 710 N SER A 47 6.073 -2.886 -3.057 1.00 0.83 N ATOM 711 CA SER A 47 5.843 -3.675 -4.262 1.00 1.07 C ATOM 712 C SER A 47 4.339 -3.805 -4.443 1.00 1.07 C ATOM 713 O SER A 47 3.744 -4.853 -4.190 1.00 1.22 O ATOM 714 CB SER A 47 6.515 -5.051 -4.185 1.00 1.34 C ATOM 715 OG SER A 47 6.843 -5.522 -5.482 1.00 1.91 O ATOM 0 H SER A 47 5.212 -2.568 -2.613 1.00 0.83 H new ATOM 0 HA SER A 47 6.289 -3.174 -5.121 1.00 1.07 H new ATOM 0 HB2 SER A 47 7.417 -4.987 -3.577 1.00 1.34 H new ATOM 0 HB3 SER A 47 5.849 -5.760 -3.693 1.00 1.34 H new ATOM 0 HG SER A 47 7.272 -6.400 -5.412 1.00 1.91 H new ATOM 721 N ILE A 48 3.736 -2.705 -4.865 1.00 1.27 N ATOM 722 CA ILE A 48 2.288 -2.544 -4.853 1.00 1.50 C ATOM 723 C ILE A 48 1.572 -3.480 -5.838 1.00 1.43 C ATOM 724 O ILE A 48 1.803 -3.426 -7.046 1.00 1.75 O ATOM 725 CB ILE A 48 1.910 -1.062 -5.146 1.00 2.21 C ATOM 726 CG1 ILE A 48 2.539 -0.571 -6.445 1.00 2.84 C ATOM 727 CG2 ILE A 48 2.340 -0.148 -4.015 1.00 2.84 C ATOM 728 CD1 ILE A 48 1.572 -0.561 -7.594 1.00 3.19 C ATOM 0 H ILE A 48 4.238 -1.894 -5.227 1.00 1.27 H new ATOM 0 HA ILE A 48 1.948 -2.820 -3.855 1.00 1.50 H new ATOM 0 HB ILE A 48 0.825 -1.031 -5.241 1.00 2.21 H new ATOM 0 HG12 ILE A 48 2.929 0.436 -6.296 1.00 2.84 H new ATOM 0 HG13 ILE A 48 3.387 -1.208 -6.696 1.00 2.84 H new ATOM 0 HG21 ILE A 48 2.061 0.879 -4.251 1.00 2.84 H new ATOM 0 HG22 ILE A 48 1.848 -0.455 -3.092 1.00 2.84 H new ATOM 0 HG23 ILE A 48 3.421 -0.211 -3.888 1.00 2.84 H new ATOM 0 HD11 ILE A 48 2.077 -0.202 -8.491 1.00 3.19 H new ATOM 0 HD12 ILE A 48 1.201 -1.571 -7.766 1.00 3.19 H new ATOM 0 HD13 ILE A 48 0.736 0.098 -7.360 1.00 3.19 H new ATOM 740 N ASP A 49 0.747 -4.386 -5.312 1.00 1.31 N ATOM 741 CA ASP A 49 -0.190 -5.130 -6.159 1.00 1.69 C ATOM 742 C ASP A 49 -1.316 -5.779 -5.362 1.00 1.64 C ATOM 743 O ASP A 49 -1.145 -6.254 -4.243 1.00 1.41 O ATOM 744 CB ASP A 49 0.518 -6.208 -6.973 1.00 2.12 C ATOM 745 CG ASP A 49 -0.423 -6.896 -7.943 1.00 2.77 C ATOM 746 OD1 ASP A 49 -0.753 -6.295 -8.986 1.00 3.31 O ATOM 747 OD2 ASP A 49 -0.856 -8.032 -7.661 1.00 3.22 O ATOM 0 H ASP A 49 0.707 -4.621 -4.320 1.00 1.31 H new ATOM 0 HA ASP A 49 -0.623 -4.389 -6.831 1.00 1.69 H new ATOM 0 HB2 ASP A 49 1.345 -5.761 -7.525 1.00 2.12 H new ATOM 0 HB3 ASP A 49 0.948 -6.948 -6.298 1.00 2.12 H new ATOM 752 N THR A 50 -2.472 -5.739 -5.991 1.00 2.02 N ATOM 753 CA THR A 50 -3.708 -6.408 -5.578 1.00 2.18 C ATOM 754 C THR A 50 -3.564 -7.868 -5.092 1.00 2.22 C ATOM 755 O THR A 50 -4.115 -8.215 -4.055 1.00 2.15 O ATOM 756 CB THR A 50 -4.722 -6.375 -6.740 1.00 2.76 C ATOM 757 OG1 THR A 50 -4.843 -5.037 -7.235 1.00 3.22 O ATOM 758 CG2 THR A 50 -6.091 -6.874 -6.300 1.00 3.25 C ATOM 0 H THR A 50 -2.591 -5.211 -6.855 1.00 2.02 H new ATOM 0 HA THR A 50 -4.046 -5.845 -4.708 1.00 2.18 H new ATOM 0 HB THR A 50 -4.354 -7.035 -7.525 1.00 2.76 H new ATOM 0 HG1 THR A 50 -5.486 -5.019 -7.974 1.00 3.22 H new ATOM 0 HG21 THR A 50 -6.780 -6.837 -7.144 1.00 3.25 H new ATOM 0 HG22 THR A 50 -6.007 -7.901 -5.945 1.00 3.25 H new ATOM 0 HG23 THR A 50 -6.468 -6.242 -5.496 1.00 3.25 H new ATOM 766 N LEU A 51 -2.807 -8.695 -5.821 1.00 2.53 N ATOM 767 CA LEU A 51 -3.078 -10.150 -5.908 1.00 2.91 C ATOM 768 C LEU A 51 -3.244 -10.894 -4.564 1.00 2.86 C ATOM 769 O LEU A 51 -4.131 -11.743 -4.446 1.00 3.11 O ATOM 770 CB LEU A 51 -1.947 -10.813 -6.697 1.00 3.32 C ATOM 771 CG LEU A 51 -2.140 -12.296 -7.008 1.00 3.88 C ATOM 772 CD1 LEU A 51 -3.267 -12.487 -8.014 1.00 4.31 C ATOM 773 CD2 LEU A 51 -0.846 -12.901 -7.527 1.00 4.45 C ATOM 0 H LEU A 51 -1.999 -8.389 -6.363 1.00 2.53 H new ATOM 0 HA LEU A 51 -4.048 -10.229 -6.400 1.00 2.91 H new ATOM 0 HB2 LEU A 51 -1.821 -10.276 -7.637 1.00 3.32 H new ATOM 0 HB3 LEU A 51 -1.020 -10.695 -6.136 1.00 3.32 H new ATOM 0 HG LEU A 51 -2.414 -12.812 -6.088 1.00 3.88 H new ATOM 0 HD11 LEU A 51 -3.391 -13.549 -8.224 1.00 4.31 H new ATOM 0 HD12 LEU A 51 -4.194 -12.088 -7.602 1.00 4.31 H new ATOM 0 HD13 LEU A 51 -3.024 -11.960 -8.937 1.00 4.31 H new ATOM 0 HD21 LEU A 51 -1.000 -13.958 -7.744 1.00 4.45 H new ATOM 0 HD22 LEU A 51 -0.542 -12.384 -8.437 1.00 4.45 H new ATOM 0 HD23 LEU A 51 -0.067 -12.795 -6.772 1.00 4.45 H new ATOM 785 N ARG A 52 -2.425 -10.604 -3.566 1.00 2.70 N ATOM 786 CA ARG A 52 -2.600 -11.221 -2.243 1.00 2.89 C ATOM 787 C ARG A 52 -3.939 -10.817 -1.629 1.00 2.74 C ATOM 788 O ARG A 52 -4.768 -11.649 -1.259 1.00 3.03 O ATOM 789 CB ARG A 52 -1.448 -10.839 -1.316 1.00 3.01 C ATOM 790 CG ARG A 52 -0.171 -11.625 -1.565 1.00 3.73 C ATOM 791 CD ARG A 52 -0.256 -13.019 -0.967 1.00 4.23 C ATOM 792 NE ARG A 52 -0.342 -12.972 0.492 1.00 4.78 N ATOM 793 CZ ARG A 52 -1.396 -13.385 1.196 1.00 5.52 C ATOM 794 NH1 ARG A 52 -2.441 -13.929 0.582 1.00 5.84 N ATOM 795 NH2 ARG A 52 -1.387 -13.272 2.517 1.00 6.26 N ATOM 0 H ARG A 52 -1.640 -9.956 -3.635 1.00 2.70 H new ATOM 0 HA ARG A 52 -2.596 -12.304 -2.369 1.00 2.89 H new ATOM 0 HB2 ARG A 52 -1.237 -9.776 -1.433 1.00 3.01 H new ATOM 0 HB3 ARG A 52 -1.760 -10.990 -0.283 1.00 3.01 H new ATOM 0 HG2 ARG A 52 0.011 -11.697 -2.637 1.00 3.73 H new ATOM 0 HG3 ARG A 52 0.676 -11.093 -1.133 1.00 3.73 H new ATOM 0 HD2 ARG A 52 -1.128 -13.535 -1.367 1.00 4.23 H new ATOM 0 HD3 ARG A 52 0.620 -13.597 -1.262 1.00 4.23 H new ATOM 0 HE ARG A 52 0.457 -12.599 1.005 1.00 4.78 H new ATOM 0 HH11 ARG A 52 -2.439 -14.032 -0.433 1.00 5.84 H new ATOM 0 HH12 ARG A 52 -3.245 -14.243 1.125 1.00 5.84 H new ATOM 0 HH21 ARG A 52 -0.577 -12.871 2.989 1.00 6.26 H new ATOM 0 HH22 ARG A 52 -2.190 -13.586 3.061 1.00 6.26 H new ATOM 809 N CYS A 53 -4.100 -9.513 -1.540 1.00 2.45 N ATOM 810 CA CYS A 53 -5.281 -8.843 -1.016 1.00 2.49 C ATOM 811 C CYS A 53 -6.504 -9.159 -1.891 1.00 2.65 C ATOM 812 O CYS A 53 -6.349 -9.730 -2.975 1.00 2.79 O ATOM 813 CB CYS A 53 -5.025 -7.349 -0.902 1.00 2.60 C ATOM 814 SG CYS A 53 -6.314 -6.456 -0.023 1.00 3.04 S ATOM 0 H CYS A 53 -3.380 -8.858 -1.844 1.00 2.45 H new ATOM 0 HA CYS A 53 -5.497 -9.214 -0.014 1.00 2.49 H new ATOM 0 HB2 CYS A 53 -4.074 -7.191 -0.393 1.00 2.60 H new ATOM 0 HB3 CYS A 53 -4.924 -6.930 -1.903 1.00 2.60 H new ATOM 0 HG CYS A 53 -5.917 -5.241 0.213 1.00 3.04 H new ATOM 819 N VAL A 54 -7.718 -8.812 -1.422 1.00 2.91 N ATOM 820 CA VAL A 54 -8.974 -9.450 -1.856 1.00 3.32 C ATOM 821 C VAL A 54 -9.062 -10.829 -1.216 1.00 3.50 C ATOM 822 O VAL A 54 -9.651 -11.779 -1.737 1.00 4.01 O ATOM 823 CB VAL A 54 -9.111 -9.560 -3.408 1.00 3.67 C ATOM 824 CG1 VAL A 54 -10.516 -9.989 -3.811 1.00 4.32 C ATOM 825 CG2 VAL A 54 -8.761 -8.245 -4.089 1.00 3.77 C ATOM 0 H VAL A 54 -7.855 -8.077 -0.728 1.00 2.91 H new ATOM 0 HA VAL A 54 -9.799 -8.816 -1.530 1.00 3.32 H new ATOM 0 HB VAL A 54 -8.405 -10.323 -3.737 1.00 3.67 H new ATOM 0 HG11 VAL A 54 -10.578 -10.056 -4.897 1.00 4.32 H new ATOM 0 HG12 VAL A 54 -10.739 -10.962 -3.374 1.00 4.32 H new ATOM 0 HG13 VAL A 54 -11.238 -9.256 -3.451 1.00 4.32 H new ATOM 0 HG21 VAL A 54 -8.866 -8.355 -5.168 1.00 3.77 H new ATOM 0 HG22 VAL A 54 -9.433 -7.463 -3.737 1.00 3.77 H new ATOM 0 HG23 VAL A 54 -7.732 -7.974 -3.851 1.00 3.77 H new ATOM 835 N GLY A 55 -8.434 -10.911 -0.057 1.00 3.31 N ATOM 836 CA GLY A 55 -8.435 -12.116 0.723 1.00 3.81 C ATOM 837 C GLY A 55 -9.191 -11.974 2.038 1.00 3.97 C ATOM 838 O GLY A 55 -8.588 -12.091 3.106 1.00 4.19 O ATOM 0 H GLY A 55 -7.912 -10.141 0.362 1.00 3.31 H new ATOM 0 HA2 GLY A 55 -8.882 -12.920 0.138 1.00 3.81 H new ATOM 0 HA3 GLY A 55 -7.406 -12.408 0.932 1.00 3.81 H new ATOM 842 N GLY A 56 -10.514 -11.739 1.970 1.00 4.09 N ATOM 843 CA GLY A 56 -11.319 -11.784 3.188 1.00 4.39 C ATOM 844 C GLY A 56 -10.958 -10.753 4.255 1.00 4.05 C ATOM 845 O GLY A 56 -10.662 -11.134 5.389 1.00 4.42 O ATOM 0 H GLY A 56 -11.027 -11.524 1.115 1.00 4.09 H new ATOM 0 HA2 GLY A 56 -12.366 -11.648 2.916 1.00 4.39 H new ATOM 0 HA3 GLY A 56 -11.230 -12.779 3.625 1.00 4.39 H new ATOM 849 N CYS A 57 -10.977 -9.453 3.934 1.00 3.52 N ATOM 850 CA CYS A 57 -10.277 -8.481 4.778 1.00 3.24 C ATOM 851 C CYS A 57 -11.154 -7.248 5.003 1.00 3.09 C ATOM 852 O CYS A 57 -11.112 -6.625 6.063 1.00 3.16 O ATOM 853 CB CYS A 57 -9.104 -7.869 4.020 1.00 2.99 C ATOM 854 SG CYS A 57 -8.402 -8.938 2.764 1.00 3.26 S ATOM 0 H CYS A 57 -11.454 -9.060 3.122 1.00 3.52 H new ATOM 0 HA CYS A 57 -10.000 -9.015 5.687 1.00 3.24 H new ATOM 0 HB2 CYS A 57 -9.434 -6.943 3.550 1.00 2.99 H new ATOM 0 HB3 CYS A 57 -8.324 -7.604 4.733 1.00 2.99 H new ATOM 0 HG CYS A 57 -7.416 -8.328 2.177 1.00 3.26 H new ATOM 859 N ALA A 58 -11.935 -6.930 3.971 1.00 3.13 N ATOM 860 CA ALA A 58 -12.532 -5.608 3.774 1.00 3.16 C ATOM 861 C ALA A 58 -13.295 -5.025 4.968 1.00 3.34 C ATOM 862 O ALA A 58 -13.379 -3.804 5.075 1.00 3.37 O ATOM 863 CB ALA A 58 -13.442 -5.651 2.559 1.00 3.64 C ATOM 0 H ALA A 58 -12.175 -7.595 3.236 1.00 3.13 H new ATOM 0 HA ALA A 58 -11.687 -4.933 3.635 1.00 3.16 H new ATOM 0 HB1 ALA A 58 -13.891 -4.670 2.406 1.00 3.64 H new ATOM 0 HB2 ALA A 58 -12.861 -5.926 1.679 1.00 3.64 H new ATOM 0 HB3 ALA A 58 -14.228 -6.388 2.719 1.00 3.64 H new ATOM 869 N LEU A 59 -13.890 -5.834 5.849 1.00 3.64 N ATOM 870 CA LEU A 59 -14.565 -5.231 7.006 1.00 3.95 C ATOM 871 C LEU A 59 -13.571 -4.733 8.064 1.00 3.73 C ATOM 872 O LEU A 59 -13.965 -4.324 9.157 1.00 4.11 O ATOM 873 CB LEU A 59 -15.558 -6.211 7.634 1.00 4.52 C ATOM 874 CG LEU A 59 -17.001 -6.095 7.127 1.00 4.95 C ATOM 875 CD1 LEU A 59 -17.081 -6.361 5.632 1.00 5.44 C ATOM 876 CD2 LEU A 59 -17.908 -7.049 7.888 1.00 5.35 C ATOM 0 H LEU A 59 -13.921 -6.852 5.794 1.00 3.64 H new ATOM 0 HA LEU A 59 -15.111 -4.364 6.634 1.00 3.95 H new ATOM 0 HB2 LEU A 59 -15.206 -7.226 7.451 1.00 4.52 H new ATOM 0 HB3 LEU A 59 -15.556 -6.063 8.714 1.00 4.52 H new ATOM 0 HG LEU A 59 -17.340 -5.074 7.304 1.00 4.95 H new ATOM 0 HD11 LEU A 59 -18.116 -6.272 5.301 1.00 5.44 H new ATOM 0 HD12 LEU A 59 -16.466 -5.635 5.100 1.00 5.44 H new ATOM 0 HD13 LEU A 59 -16.718 -7.367 5.422 1.00 5.44 H new ATOM 0 HD21 LEU A 59 -18.928 -6.955 7.517 1.00 5.35 H new ATOM 0 HD22 LEU A 59 -17.562 -8.073 7.744 1.00 5.35 H new ATOM 0 HD23 LEU A 59 -17.884 -6.804 8.950 1.00 5.35 H new ATOM 888 N ALA A 60 -12.290 -4.781 7.740 1.00 3.22 N ATOM 889 CA ALA A 60 -11.271 -3.978 8.396 1.00 3.14 C ATOM 890 C ALA A 60 -10.662 -3.060 7.354 1.00 2.75 C ATOM 891 O ALA A 60 -10.787 -3.349 6.165 1.00 2.52 O ATOM 892 CB ALA A 60 -10.206 -4.872 9.016 1.00 3.17 C ATOM 0 H ALA A 60 -11.924 -5.386 7.005 1.00 3.22 H new ATOM 0 HA ALA A 60 -11.712 -3.390 9.201 1.00 3.14 H new ATOM 0 HB1 ALA A 60 -9.451 -4.255 9.503 1.00 3.17 H new ATOM 0 HB2 ALA A 60 -10.667 -5.530 9.753 1.00 3.17 H new ATOM 0 HB3 ALA A 60 -9.736 -5.472 8.237 1.00 3.17 H new ATOM 898 N PRO A 61 -9.997 -1.955 7.713 1.00 2.94 N ATOM 899 CA PRO A 61 -9.094 -1.343 6.760 1.00 2.76 C ATOM 900 C PRO A 61 -7.827 -2.186 6.687 1.00 2.12 C ATOM 901 O PRO A 61 -7.114 -2.329 7.681 1.00 2.13 O ATOM 902 CB PRO A 61 -8.803 0.042 7.366 1.00 3.40 C ATOM 903 CG PRO A 61 -9.724 0.178 8.544 1.00 3.83 C ATOM 904 CD PRO A 61 -10.080 -1.219 8.974 1.00 3.56 C ATOM 0 HA PRO A 61 -9.494 -1.266 5.749 1.00 2.76 H new ATOM 0 HB2 PRO A 61 -7.761 0.122 7.674 1.00 3.40 H new ATOM 0 HB3 PRO A 61 -8.982 0.833 6.637 1.00 3.40 H new ATOM 0 HG2 PRO A 61 -9.239 0.721 9.355 1.00 3.83 H new ATOM 0 HG3 PRO A 61 -10.618 0.740 8.274 1.00 3.83 H new ATOM 0 HD2 PRO A 61 -9.385 -1.606 9.719 1.00 3.56 H new ATOM 0 HD3 PRO A 61 -11.077 -1.270 9.411 1.00 3.56 H new ATOM 912 N ILE A 62 -7.552 -2.746 5.525 1.00 1.88 N ATOM 913 CA ILE A 62 -6.366 -3.567 5.344 1.00 1.44 C ATOM 914 C ILE A 62 -5.370 -2.918 4.395 1.00 1.43 C ATOM 915 O ILE A 62 -5.771 -2.433 3.337 1.00 1.92 O ATOM 916 CB ILE A 62 -6.737 -4.979 4.826 1.00 1.76 C ATOM 917 CG1 ILE A 62 -5.492 -5.863 4.688 1.00 2.26 C ATOM 918 CG2 ILE A 62 -7.474 -4.890 3.498 1.00 2.41 C ATOM 919 CD1 ILE A 62 -4.821 -6.187 6.007 1.00 2.69 C ATOM 0 H ILE A 62 -8.132 -2.649 4.692 1.00 1.88 H new ATOM 0 HA ILE A 62 -5.896 -3.661 6.323 1.00 1.44 H new ATOM 0 HB ILE A 62 -7.399 -5.438 5.560 1.00 1.76 H new ATOM 0 HG12 ILE A 62 -5.772 -6.794 4.196 1.00 2.26 H new ATOM 0 HG13 ILE A 62 -4.773 -5.363 4.039 1.00 2.26 H new ATOM 0 HG21 ILE A 62 -7.725 -5.893 3.153 1.00 2.41 H new ATOM 0 HG22 ILE A 62 -8.389 -4.312 3.628 1.00 2.41 H new ATOM 0 HG23 ILE A 62 -6.837 -4.401 2.761 1.00 2.41 H new ATOM 0 HD11 ILE A 62 -3.949 -6.815 5.827 1.00 2.69 H new ATOM 0 HD12 ILE A 62 -4.508 -5.263 6.493 1.00 2.69 H new ATOM 0 HD13 ILE A 62 -5.523 -6.716 6.652 1.00 2.69 H new ATOM 931 N VAL A 63 -4.090 -2.891 4.753 1.00 1.10 N ATOM 932 CA VAL A 63 -3.054 -2.785 3.735 1.00 1.04 C ATOM 933 C VAL A 63 -1.903 -3.688 4.112 1.00 0.79 C ATOM 934 O VAL A 63 -1.322 -3.543 5.173 1.00 0.90 O ATOM 935 CB VAL A 63 -2.539 -1.351 3.507 1.00 1.33 C ATOM 936 CG1 VAL A 63 -1.409 -1.369 2.494 1.00 1.73 C ATOM 937 CG2 VAL A 63 -3.654 -0.433 3.023 1.00 1.87 C ATOM 0 H VAL A 63 -3.752 -2.940 5.714 1.00 1.10 H new ATOM 0 HA VAL A 63 -3.507 -3.092 2.792 1.00 1.04 H new ATOM 0 HB VAL A 63 -2.173 -0.965 4.458 1.00 1.33 H new ATOM 0 HG11 VAL A 63 -1.047 -0.353 2.335 1.00 1.73 H new ATOM 0 HG12 VAL A 63 -0.595 -1.990 2.868 1.00 1.73 H new ATOM 0 HG13 VAL A 63 -1.772 -1.777 1.551 1.00 1.73 H new ATOM 0 HG21 VAL A 63 -3.258 0.571 2.872 1.00 1.87 H new ATOM 0 HG22 VAL A 63 -4.054 -0.811 2.082 1.00 1.87 H new ATOM 0 HG23 VAL A 63 -4.449 -0.401 3.768 1.00 1.87 H new ATOM 947 N MET A 64 -1.551 -4.627 3.267 1.00 0.71 N ATOM 948 CA MET A 64 -0.521 -5.563 3.654 1.00 0.62 C ATOM 949 C MET A 64 0.700 -5.341 2.806 1.00 0.58 C ATOM 950 O MET A 64 0.583 -5.156 1.614 1.00 0.71 O ATOM 951 CB MET A 64 -1.029 -6.996 3.506 1.00 0.74 C ATOM 952 CG MET A 64 0.041 -8.038 3.757 1.00 0.74 C ATOM 953 SD MET A 64 -0.597 -9.721 3.694 1.00 0.93 S ATOM 954 CE MET A 64 -1.246 -9.768 2.029 1.00 1.65 C ATOM 0 H MET A 64 -1.946 -4.763 2.337 1.00 0.71 H new ATOM 0 HA MET A 64 -0.258 -5.403 4.700 1.00 0.62 H new ATOM 0 HB2 MET A 64 -1.853 -7.156 4.201 1.00 0.74 H new ATOM 0 HB3 MET A 64 -1.429 -7.131 2.501 1.00 0.74 H new ATOM 0 HG2 MET A 64 0.832 -7.926 3.016 1.00 0.74 H new ATOM 0 HG3 MET A 64 0.492 -7.861 4.733 1.00 0.74 H new ATOM 0 HE1 MET A 64 -1.710 -10.737 1.846 1.00 1.65 H new ATOM 0 HE2 MET A 64 -1.990 -8.981 1.906 1.00 1.65 H new ATOM 0 HE3 MET A 64 -0.435 -9.614 1.318 1.00 1.65 H new ATOM 964 N VAL A 65 1.874 -5.342 3.408 1.00 0.53 N ATOM 965 CA VAL A 65 3.086 -5.245 2.624 1.00 0.52 C ATOM 966 C VAL A 65 3.961 -6.437 2.903 1.00 0.54 C ATOM 967 O VAL A 65 4.451 -6.571 3.994 1.00 0.60 O ATOM 968 CB VAL A 65 3.877 -3.967 2.965 1.00 0.61 C ATOM 969 CG1 VAL A 65 4.046 -3.092 1.749 1.00 0.76 C ATOM 970 CG2 VAL A 65 3.198 -3.197 4.067 1.00 0.74 C ATOM 0 H VAL A 65 2.012 -5.408 4.416 1.00 0.53 H new ATOM 0 HA VAL A 65 2.801 -5.212 1.572 1.00 0.52 H new ATOM 0 HB VAL A 65 4.866 -4.271 3.309 1.00 0.61 H new ATOM 0 HG11 VAL A 65 4.608 -2.198 2.019 1.00 0.76 H new ATOM 0 HG12 VAL A 65 4.587 -3.641 0.978 1.00 0.76 H new ATOM 0 HG13 VAL A 65 3.066 -2.804 1.369 1.00 0.76 H new ATOM 0 HG21 VAL A 65 3.774 -2.299 4.291 1.00 0.74 H new ATOM 0 HG22 VAL A 65 2.194 -2.915 3.749 1.00 0.74 H new ATOM 0 HG23 VAL A 65 3.134 -3.819 4.960 1.00 0.74 H new ATOM 980 N GLY A 66 4.181 -7.275 1.915 1.00 0.58 N ATOM 981 CA GLY A 66 5.072 -8.416 2.088 1.00 0.69 C ATOM 982 C GLY A 66 4.759 -9.240 3.307 1.00 0.75 C ATOM 983 O GLY A 66 5.650 -9.577 4.081 1.00 1.10 O ATOM 0 H GLY A 66 3.763 -7.195 0.988 1.00 0.58 H new ATOM 0 HA2 GLY A 66 5.012 -9.051 1.204 1.00 0.69 H new ATOM 0 HA3 GLY A 66 6.099 -8.058 2.155 1.00 0.69 H new ATOM 987 N GLU A 67 3.490 -9.523 3.488 1.00 0.91 N ATOM 988 CA GLU A 67 2.996 -10.243 4.658 1.00 1.04 C ATOM 989 C GLU A 67 3.329 -9.494 5.960 1.00 1.02 C ATOM 990 O GLU A 67 3.094 -10.002 7.056 1.00 1.22 O ATOM 991 CB GLU A 67 3.580 -11.658 4.704 1.00 1.30 C ATOM 992 CG GLU A 67 3.420 -12.445 3.411 1.00 1.80 C ATOM 993 CD GLU A 67 1.990 -12.490 2.915 1.00 2.46 C ATOM 994 OE1 GLU A 67 1.161 -13.191 3.530 1.00 2.99 O ATOM 995 OE2 GLU A 67 1.691 -11.832 1.895 1.00 3.01 O ATOM 0 H GLU A 67 2.759 -9.262 2.827 1.00 0.91 H new ATOM 0 HA GLU A 67 1.911 -10.308 4.571 1.00 1.04 H new ATOM 0 HB2 GLU A 67 4.641 -11.593 4.947 1.00 1.30 H new ATOM 0 HB3 GLU A 67 3.101 -12.210 5.513 1.00 1.30 H new ATOM 0 HG2 GLU A 67 4.051 -12.000 2.642 1.00 1.80 H new ATOM 0 HG3 GLU A 67 3.776 -13.463 3.566 1.00 1.80 H new ATOM 1002 N LYS A 68 3.870 -8.280 5.831 1.00 0.86 N ATOM 1003 CA LYS A 68 4.205 -7.454 6.990 1.00 0.93 C ATOM 1004 C LYS A 68 2.944 -6.823 7.570 1.00 0.87 C ATOM 1005 O LYS A 68 2.991 -6.245 8.650 1.00 1.06 O ATOM 1006 CB LYS A 68 5.202 -6.337 6.618 1.00 0.94 C ATOM 1007 CG LYS A 68 6.580 -6.807 6.162 1.00 1.04 C ATOM 1008 CD LYS A 68 7.215 -7.687 7.220 1.00 1.33 C ATOM 1009 CE LYS A 68 8.604 -8.144 6.827 1.00 1.94 C ATOM 1010 NZ LYS A 68 9.312 -8.755 7.979 1.00 2.62 N ATOM 0 H LYS A 68 4.085 -7.848 4.932 1.00 0.86 H new ATOM 0 HA LYS A 68 4.670 -8.104 7.731 1.00 0.93 H new ATOM 0 HB2 LYS A 68 4.763 -5.733 5.824 1.00 0.94 H new ATOM 0 HB3 LYS A 68 5.328 -5.685 7.482 1.00 0.94 H new ATOM 0 HG2 LYS A 68 6.492 -7.359 5.226 1.00 1.04 H new ATOM 0 HG3 LYS A 68 7.218 -5.946 5.965 1.00 1.04 H new ATOM 0 HD2 LYS A 68 7.267 -7.140 8.161 1.00 1.33 H new ATOM 0 HD3 LYS A 68 6.583 -8.558 7.392 1.00 1.33 H new ATOM 0 HE2 LYS A 68 8.536 -8.866 6.014 1.00 1.94 H new ATOM 0 HE3 LYS A 68 9.177 -7.296 6.453 1.00 1.94 H new ATOM 0 HZ1 LYS A 68 10.261 -9.059 7.682 1.00 2.62 H new ATOM 0 HZ2 LYS A 68 9.396 -8.056 8.745 1.00 2.62 H new ATOM 0 HZ3 LYS A 68 8.775 -9.578 8.319 1.00 2.62 H new ATOM 1024 N VAL A 69 1.834 -6.976 6.837 1.00 0.69 N ATOM 1025 CA VAL A 69 0.495 -6.448 7.216 1.00 0.67 C ATOM 1026 C VAL A 69 0.542 -5.094 7.935 1.00 0.75 C ATOM 1027 O VAL A 69 0.770 -5.014 9.146 1.00 0.98 O ATOM 1028 CB VAL A 69 -0.339 -7.460 8.049 1.00 0.77 C ATOM 1029 CG1 VAL A 69 -0.818 -8.601 7.169 1.00 1.44 C ATOM 1030 CG2 VAL A 69 0.441 -8.009 9.236 1.00 1.51 C ATOM 0 H VAL A 69 1.829 -7.476 5.948 1.00 0.69 H new ATOM 0 HA VAL A 69 -0.006 -6.291 6.261 1.00 0.67 H new ATOM 0 HB VAL A 69 -1.200 -6.920 8.443 1.00 0.77 H new ATOM 0 HG11 VAL A 69 -1.401 -9.302 7.767 1.00 1.44 H new ATOM 0 HG12 VAL A 69 -1.439 -8.205 6.366 1.00 1.44 H new ATOM 0 HG13 VAL A 69 0.042 -9.117 6.742 1.00 1.44 H new ATOM 0 HG21 VAL A 69 -0.183 -8.712 9.788 1.00 1.51 H new ATOM 0 HG22 VAL A 69 1.335 -8.520 8.879 1.00 1.51 H new ATOM 0 HG23 VAL A 69 0.730 -7.188 9.892 1.00 1.51 H new ATOM 1040 N TYR A 70 0.287 -4.027 7.182 1.00 0.69 N ATOM 1041 CA TYR A 70 0.427 -2.674 7.700 1.00 0.82 C ATOM 1042 C TYR A 70 -0.895 -1.953 7.886 1.00 0.90 C ATOM 1043 O TYR A 70 -1.965 -2.344 7.362 1.00 0.92 O ATOM 1044 CB TYR A 70 1.334 -1.835 6.806 1.00 0.80 C ATOM 1045 CG TYR A 70 2.782 -2.050 7.127 1.00 0.85 C ATOM 1046 CD1 TYR A 70 3.269 -3.321 7.304 1.00 1.34 C ATOM 1047 CD2 TYR A 70 3.662 -0.994 7.245 1.00 1.00 C ATOM 1048 CE1 TYR A 70 4.583 -3.542 7.592 1.00 1.43 C ATOM 1049 CE2 TYR A 70 4.982 -1.200 7.525 1.00 1.12 C ATOM 1050 CZ TYR A 70 5.449 -2.479 7.704 1.00 1.11 C ATOM 1051 OH TYR A 70 6.776 -2.692 8.003 1.00 1.28 O ATOM 0 H TYR A 70 -0.018 -4.076 6.210 1.00 0.69 H new ATOM 0 HA TYR A 70 0.876 -2.789 8.687 1.00 0.82 H new ATOM 0 HB2 TYR A 70 1.151 -2.089 5.762 1.00 0.80 H new ATOM 0 HB3 TYR A 70 1.088 -0.780 6.925 1.00 0.80 H new ATOM 0 HD1 TYR A 70 2.598 -4.162 7.213 1.00 1.34 H new ATOM 0 HD2 TYR A 70 3.300 0.015 7.113 1.00 1.00 H new ATOM 0 HE1 TYR A 70 4.944 -4.550 7.732 1.00 1.43 H new ATOM 0 HE2 TYR A 70 5.657 -0.360 7.605 1.00 1.12 H new ATOM 0 HH TYR A 70 7.244 -1.832 8.043 1.00 1.28 H new ATOM 1061 N GLY A 71 -0.778 -0.863 8.622 1.00 1.04 N ATOM 1062 CA GLY A 71 -1.890 -0.019 8.919 1.00 1.17 C ATOM 1063 C GLY A 71 -1.735 1.270 8.177 1.00 1.20 C ATOM 1064 O GLY A 71 -2.487 2.215 8.393 1.00 1.49 O ATOM 0 H GLY A 71 0.103 -0.548 9.027 1.00 1.04 H new ATOM 0 HA2 GLY A 71 -2.821 -0.508 8.633 1.00 1.17 H new ATOM 0 HA3 GLY A 71 -1.945 0.168 9.991 1.00 1.17 H new ATOM 1068 N ASN A 72 -0.703 1.316 7.326 1.00 1.02 N ATOM 1069 CA ASN A 72 -0.586 2.381 6.355 1.00 1.05 C ATOM 1070 C ASN A 72 -1.752 2.225 5.404 1.00 1.32 C ATOM 1071 O ASN A 72 -2.034 1.138 4.931 1.00 1.83 O ATOM 1072 CB ASN A 72 0.800 2.400 5.669 1.00 0.86 C ATOM 1073 CG ASN A 72 0.903 3.487 4.617 1.00 0.90 C ATOM 1074 OD1 ASN A 72 -0.027 3.769 3.868 1.00 1.55 O ATOM 1075 ND2 ASN A 72 2.022 4.158 4.606 1.00 1.31 N ATOM 0 H ASN A 72 0.051 0.629 7.299 1.00 1.02 H new ATOM 0 HA ASN A 72 -0.639 3.361 6.830 1.00 1.05 H new ATOM 0 HB2 ASN A 72 1.574 2.550 6.422 1.00 0.86 H new ATOM 0 HB3 ASN A 72 0.988 1.431 5.207 1.00 0.86 H new ATOM 0 HD21 ASN A 72 2.141 4.941 3.963 1.00 1.31 H new ATOM 0 HD22 ASN A 72 2.778 3.900 5.241 1.00 1.31 H new ATOM 1082 N VAL A 73 -2.436 3.324 5.161 1.00 1.43 N ATOM 1083 CA VAL A 73 -3.859 3.278 4.877 1.00 1.78 C ATOM 1084 C VAL A 73 -4.224 3.856 3.521 1.00 1.54 C ATOM 1085 O VAL A 73 -3.477 3.716 2.563 1.00 2.08 O ATOM 1086 CB VAL A 73 -4.603 4.046 5.977 1.00 2.40 C ATOM 1087 CG1 VAL A 73 -5.639 3.149 6.640 1.00 2.93 C ATOM 1088 CG2 VAL A 73 -3.596 4.576 6.998 1.00 3.06 C ATOM 0 H VAL A 73 -2.032 4.260 5.154 1.00 1.43 H new ATOM 0 HA VAL A 73 -4.152 2.228 4.854 1.00 1.78 H new ATOM 0 HB VAL A 73 -5.130 4.892 5.537 1.00 2.40 H new ATOM 0 HG11 VAL A 73 -6.159 3.707 7.418 1.00 2.93 H new ATOM 0 HG12 VAL A 73 -6.358 2.811 5.894 1.00 2.93 H new ATOM 0 HG13 VAL A 73 -5.143 2.286 7.083 1.00 2.93 H new ATOM 0 HG21 VAL A 73 -4.124 5.122 7.780 1.00 3.06 H new ATOM 0 HG22 VAL A 73 -3.054 3.741 7.441 1.00 3.06 H new ATOM 0 HG23 VAL A 73 -2.892 5.244 6.502 1.00 3.06 H new ATOM 1098 N THR A 74 -5.386 4.505 3.441 1.00 1.27 N ATOM 1099 CA THR A 74 -5.892 4.984 2.164 1.00 1.39 C ATOM 1100 C THR A 74 -6.360 6.461 2.185 1.00 1.32 C ATOM 1101 O THR A 74 -5.924 7.245 1.342 1.00 1.60 O ATOM 1102 CB THR A 74 -7.023 4.065 1.639 1.00 1.90 C ATOM 1103 OG1 THR A 74 -8.107 3.994 2.572 1.00 2.46 O ATOM 1104 CG2 THR A 74 -6.499 2.663 1.399 1.00 2.49 C ATOM 0 H THR A 74 -5.987 4.708 4.240 1.00 1.27 H new ATOM 0 HA THR A 74 -5.044 4.946 1.480 1.00 1.39 H new ATOM 0 HB THR A 74 -7.382 4.494 0.703 1.00 1.90 H new ATOM 0 HG1 THR A 74 -8.808 3.409 2.215 1.00 2.46 H new ATOM 0 HG21 THR A 74 -7.307 2.031 1.030 1.00 2.49 H new ATOM 0 HG22 THR A 74 -5.698 2.695 0.661 1.00 2.49 H new ATOM 0 HG23 THR A 74 -6.115 2.253 2.333 1.00 2.49 H new ATOM 1112 N PRO A 75 -7.221 6.896 3.137 1.00 1.58 N ATOM 1113 CA PRO A 75 -7.838 8.218 3.064 1.00 1.81 C ATOM 1114 C PRO A 75 -6.997 9.319 3.710 1.00 1.51 C ATOM 1115 O PRO A 75 -7.302 9.785 4.806 1.00 1.78 O ATOM 1116 CB PRO A 75 -9.143 8.015 3.826 1.00 2.39 C ATOM 1117 CG PRO A 75 -8.847 6.959 4.843 1.00 2.65 C ATOM 1118 CD PRO A 75 -7.655 6.174 4.345 1.00 2.23 C ATOM 0 HA PRO A 75 -7.962 8.555 2.035 1.00 1.81 H new ATOM 0 HB2 PRO A 75 -9.468 8.940 4.303 1.00 2.39 H new ATOM 0 HB3 PRO A 75 -9.945 7.703 3.157 1.00 2.39 H new ATOM 0 HG2 PRO A 75 -8.633 7.409 5.812 1.00 2.65 H new ATOM 0 HG3 PRO A 75 -9.708 6.305 4.979 1.00 2.65 H new ATOM 0 HD2 PRO A 75 -6.863 6.138 5.093 1.00 2.23 H new ATOM 0 HD3 PRO A 75 -7.925 5.143 4.116 1.00 2.23 H new ATOM 1126 N GLY A 76 -5.918 9.713 3.039 1.00 1.33 N ATOM 1127 CA GLY A 76 -5.110 10.827 3.516 1.00 1.40 C ATOM 1128 C GLY A 76 -4.143 10.424 4.611 1.00 1.19 C ATOM 1129 O GLY A 76 -3.071 11.018 4.758 1.00 1.24 O ATOM 0 H GLY A 76 -5.588 9.283 2.175 1.00 1.33 H new ATOM 0 HA2 GLY A 76 -4.551 11.248 2.681 1.00 1.40 H new ATOM 0 HA3 GLY A 76 -5.767 11.613 3.889 1.00 1.40 H new ATOM 1133 N GLN A 77 -4.466 9.337 5.306 1.00 1.05 N ATOM 1134 CA GLN A 77 -3.718 8.933 6.489 1.00 1.07 C ATOM 1135 C GLN A 77 -2.424 8.364 5.997 1.00 0.83 C ATOM 1136 O GLN A 77 -1.419 8.309 6.692 1.00 0.84 O ATOM 1137 CB GLN A 77 -4.469 7.860 7.281 1.00 1.23 C ATOM 1138 CG GLN A 77 -5.961 8.094 7.396 1.00 1.61 C ATOM 1139 CD GLN A 77 -6.632 7.025 8.230 1.00 1.73 C ATOM 1140 OE1 GLN A 77 -6.774 7.168 9.442 1.00 1.86 O ATOM 1141 NE2 GLN A 77 -7.027 5.931 7.596 1.00 1.87 N ATOM 0 H GLN A 77 -5.243 8.720 5.068 1.00 1.05 H new ATOM 0 HA GLN A 77 -3.570 9.786 7.151 1.00 1.07 H new ATOM 0 HB2 GLN A 77 -4.301 6.893 6.808 1.00 1.23 H new ATOM 0 HB3 GLN A 77 -4.045 7.802 8.283 1.00 1.23 H new ATOM 0 HG2 GLN A 77 -6.143 9.072 7.843 1.00 1.61 H new ATOM 0 HG3 GLN A 77 -6.405 8.111 6.400 1.00 1.61 H new ATOM 0 HE21 GLN A 77 -6.892 5.849 6.588 1.00 1.87 H new ATOM 0 HE22 GLN A 77 -7.466 5.171 8.116 1.00 1.87 H new ATOM 1150 N VAL A 78 -2.498 8.010 4.737 1.00 0.69 N ATOM 1151 CA VAL A 78 -1.447 7.422 3.988 1.00 0.59 C ATOM 1152 C VAL A 78 -0.114 8.107 4.246 1.00 0.55 C ATOM 1153 O VAL A 78 0.792 7.496 4.790 1.00 0.52 O ATOM 1154 CB VAL A 78 -1.817 7.531 2.497 1.00 0.63 C ATOM 1155 CG1 VAL A 78 -2.917 6.571 2.114 1.00 0.92 C ATOM 1156 CG2 VAL A 78 -2.237 8.942 2.153 1.00 0.97 C ATOM 0 H VAL A 78 -3.348 8.138 4.188 1.00 0.69 H new ATOM 0 HA VAL A 78 -1.330 6.381 4.289 1.00 0.59 H new ATOM 0 HB VAL A 78 -0.924 7.267 1.930 1.00 0.63 H new ATOM 0 HG11 VAL A 78 -3.145 6.683 1.054 1.00 0.92 H new ATOM 0 HG12 VAL A 78 -2.592 5.549 2.309 1.00 0.92 H new ATOM 0 HG13 VAL A 78 -3.809 6.787 2.702 1.00 0.92 H new ATOM 0 HG21 VAL A 78 -2.494 8.997 1.095 1.00 0.97 H new ATOM 0 HG22 VAL A 78 -3.104 9.220 2.752 1.00 0.97 H new ATOM 0 HG23 VAL A 78 -1.416 9.627 2.363 1.00 0.97 H new ATOM 1166 N LYS A 79 -0.042 9.396 3.936 1.00 0.66 N ATOM 1167 CA LYS A 79 1.226 10.103 3.841 1.00 0.76 C ATOM 1168 C LYS A 79 1.957 10.036 5.166 1.00 0.71 C ATOM 1169 O LYS A 79 3.169 9.871 5.237 1.00 0.69 O ATOM 1170 CB LYS A 79 0.977 11.563 3.451 1.00 1.01 C ATOM 1171 CG LYS A 79 0.109 11.720 2.212 1.00 1.56 C ATOM 1172 CD LYS A 79 -0.209 13.177 1.917 1.00 1.70 C ATOM 1173 CE LYS A 79 -1.117 13.785 2.981 1.00 1.81 C ATOM 1174 NZ LYS A 79 -1.538 15.163 2.620 1.00 2.13 N ATOM 0 H LYS A 79 -0.858 9.977 3.744 1.00 0.66 H new ATOM 0 HA LYS A 79 1.842 9.631 3.076 1.00 0.76 H new ATOM 0 HB2 LYS A 79 0.501 12.078 4.286 1.00 1.01 H new ATOM 0 HB3 LYS A 79 1.935 12.053 3.278 1.00 1.01 H new ATOM 0 HG2 LYS A 79 0.619 11.280 1.355 1.00 1.56 H new ATOM 0 HG3 LYS A 79 -0.820 11.167 2.349 1.00 1.56 H new ATOM 0 HD2 LYS A 79 0.718 13.747 1.861 1.00 1.70 H new ATOM 0 HD3 LYS A 79 -0.690 13.254 0.942 1.00 1.70 H new ATOM 0 HE2 LYS A 79 -1.998 13.157 3.110 1.00 1.81 H new ATOM 0 HE3 LYS A 79 -0.596 13.802 3.938 1.00 1.81 H new ATOM 0 HZ1 LYS A 79 -2.154 15.544 3.366 1.00 2.13 H new ATOM 0 HZ2 LYS A 79 -0.698 15.768 2.522 1.00 2.13 H new ATOM 0 HZ3 LYS A 79 -2.057 15.143 1.719 1.00 2.13 H new ATOM 1188 N LYS A 80 1.179 10.123 6.214 1.00 0.77 N ATOM 1189 CA LYS A 80 1.691 10.179 7.557 1.00 0.85 C ATOM 1190 C LYS A 80 2.012 8.804 8.022 1.00 0.77 C ATOM 1191 O LYS A 80 3.081 8.545 8.566 1.00 0.79 O ATOM 1192 CB LYS A 80 0.630 10.807 8.441 1.00 1.14 C ATOM 1193 CG LYS A 80 -0.343 11.680 7.663 1.00 1.18 C ATOM 1194 CD LYS A 80 -1.790 11.316 7.932 1.00 1.40 C ATOM 1195 CE LYS A 80 -2.361 12.109 9.094 1.00 2.03 C ATOM 1196 NZ LYS A 80 -3.817 11.870 9.276 1.00 2.41 N ATOM 0 H LYS A 80 0.161 10.157 6.157 1.00 0.77 H new ATOM 0 HA LYS A 80 2.602 10.776 7.598 1.00 0.85 H new ATOM 0 HB2 LYS A 80 0.076 10.019 8.952 1.00 1.14 H new ATOM 0 HB3 LYS A 80 1.114 11.407 9.211 1.00 1.14 H new ATOM 0 HG2 LYS A 80 -0.179 12.725 7.926 1.00 1.18 H new ATOM 0 HG3 LYS A 80 -0.140 11.584 6.596 1.00 1.18 H new ATOM 0 HD2 LYS A 80 -2.384 11.502 7.037 1.00 1.40 H new ATOM 0 HD3 LYS A 80 -1.863 10.250 8.148 1.00 1.40 H new ATOM 0 HE2 LYS A 80 -1.833 11.840 10.009 1.00 2.03 H new ATOM 0 HE3 LYS A 80 -2.187 13.172 8.926 1.00 2.03 H new ATOM 0 HZ1 LYS A 80 -4.163 12.432 10.080 1.00 2.41 H new ATOM 0 HZ2 LYS A 80 -4.325 12.151 8.413 1.00 2.41 H new ATOM 0 HZ3 LYS A 80 -3.982 10.860 9.462 1.00 2.41 H new ATOM 1210 N ILE A 81 1.071 7.930 7.801 1.00 0.76 N ATOM 1211 CA ILE A 81 1.257 6.543 8.136 1.00 0.81 C ATOM 1212 C ILE A 81 2.344 5.929 7.245 1.00 0.70 C ATOM 1213 O ILE A 81 2.768 4.811 7.451 1.00 0.84 O ATOM 1214 CB ILE A 81 -0.061 5.756 8.045 1.00 0.93 C ATOM 1215 CG1 ILE A 81 -1.145 6.433 8.888 1.00 1.08 C ATOM 1216 CG2 ILE A 81 0.146 4.333 8.542 1.00 1.07 C ATOM 1217 CD1 ILE A 81 -0.814 6.513 10.365 1.00 1.23 C ATOM 0 H ILE A 81 0.165 8.152 7.389 1.00 0.76 H new ATOM 0 HA ILE A 81 1.587 6.481 9.173 1.00 0.81 H new ATOM 0 HB ILE A 81 -0.378 5.735 7.002 1.00 0.93 H new ATOM 0 HG12 ILE A 81 -1.311 7.441 8.508 1.00 1.08 H new ATOM 0 HG13 ILE A 81 -2.081 5.888 8.764 1.00 1.08 H new ATOM 0 HG21 ILE A 81 -0.793 3.784 8.474 1.00 1.07 H new ATOM 0 HG22 ILE A 81 0.901 3.840 7.929 1.00 1.07 H new ATOM 0 HG23 ILE A 81 0.479 4.355 9.580 1.00 1.07 H new ATOM 0 HD11 ILE A 81 -1.630 7.005 10.895 1.00 1.23 H new ATOM 0 HD12 ILE A 81 -0.678 5.507 10.762 1.00 1.23 H new ATOM 0 HD13 ILE A 81 0.104 7.084 10.502 1.00 1.23 H new ATOM 1229 N LEU A 82 2.762 6.650 6.213 1.00 0.54 N ATOM 1230 CA LEU A 82 3.947 6.270 5.444 1.00 0.54 C ATOM 1231 C LEU A 82 5.164 6.209 6.354 1.00 0.59 C ATOM 1232 O LEU A 82 6.135 5.525 6.047 1.00 0.65 O ATOM 1233 CB LEU A 82 4.183 7.238 4.283 1.00 0.51 C ATOM 1234 CG LEU A 82 5.466 7.002 3.487 1.00 0.63 C ATOM 1235 CD1 LEU A 82 5.399 5.684 2.733 1.00 0.79 C ATOM 1236 CD2 LEU A 82 5.716 8.157 2.528 1.00 0.76 C ATOM 0 H LEU A 82 2.302 7.500 5.887 1.00 0.54 H new ATOM 0 HA LEU A 82 3.779 5.280 5.020 1.00 0.54 H new ATOM 0 HB2 LEU A 82 3.335 7.175 3.601 1.00 0.51 H new ATOM 0 HB3 LEU A 82 4.201 8.254 4.677 1.00 0.51 H new ATOM 0 HG LEU A 82 6.299 6.949 4.188 1.00 0.63 H new ATOM 0 HD11 LEU A 82 6.323 5.537 2.174 1.00 0.79 H new ATOM 0 HD12 LEU A 82 5.270 4.866 3.441 1.00 0.79 H new ATOM 0 HD13 LEU A 82 4.556 5.702 2.042 1.00 0.79 H new ATOM 0 HD21 LEU A 82 6.633 7.973 1.969 1.00 0.76 H new ATOM 0 HD22 LEU A 82 4.879 8.242 1.835 1.00 0.76 H new ATOM 0 HD23 LEU A 82 5.815 9.084 3.093 1.00 0.76 H new ATOM 1248 N ALA A 83 5.115 6.937 7.472 1.00 0.62 N ATOM 1249 CA ALA A 83 6.114 6.749 8.523 1.00 0.73 C ATOM 1250 C ALA A 83 6.185 5.272 8.932 1.00 0.74 C ATOM 1251 O ALA A 83 7.219 4.794 9.399 1.00 0.88 O ATOM 1252 CB ALA A 83 5.801 7.620 9.730 1.00 0.84 C ATOM 0 H ALA A 83 4.410 7.647 7.670 1.00 0.62 H new ATOM 0 HA ALA A 83 7.085 7.050 8.130 1.00 0.73 H new ATOM 0 HB1 ALA A 83 6.558 7.463 10.498 1.00 0.84 H new ATOM 0 HB2 ALA A 83 5.799 8.668 9.432 1.00 0.84 H new ATOM 0 HB3 ALA A 83 4.821 7.354 10.126 1.00 0.84 H new ATOM 1258 N GLU A 84 5.066 4.563 8.761 1.00 0.64 N ATOM 1259 CA GLU A 84 4.998 3.126 8.996 1.00 0.72 C ATOM 1260 C GLU A 84 5.832 2.352 7.990 1.00 0.72 C ATOM 1261 O GLU A 84 6.446 1.341 8.331 1.00 0.89 O ATOM 1262 CB GLU A 84 3.560 2.645 8.918 1.00 0.82 C ATOM 1263 CG GLU A 84 3.049 2.063 10.213 1.00 1.27 C ATOM 1264 CD GLU A 84 3.081 3.052 11.357 1.00 1.49 C ATOM 1265 OE1 GLU A 84 2.097 3.797 11.533 1.00 1.93 O ATOM 1266 OE2 GLU A 84 4.085 3.079 12.097 1.00 2.09 O ATOM 0 H GLU A 84 4.184 4.973 8.455 1.00 0.64 H new ATOM 0 HA GLU A 84 5.398 2.944 9.993 1.00 0.72 H new ATOM 0 HB2 GLU A 84 2.922 3.479 8.627 1.00 0.82 H new ATOM 0 HB3 GLU A 84 3.479 1.892 8.134 1.00 0.82 H new ATOM 0 HG2 GLU A 84 2.026 1.714 10.070 1.00 1.27 H new ATOM 0 HG3 GLU A 84 3.649 1.192 10.476 1.00 1.27 H new ATOM 1273 N TYR A 85 5.848 2.825 6.751 1.00 0.66 N ATOM 1274 CA TYR A 85 6.506 2.133 5.684 1.00 0.80 C ATOM 1275 C TYR A 85 8.005 2.416 5.673 1.00 1.09 C ATOM 1276 O TYR A 85 8.424 3.374 4.998 1.00 1.77 O ATOM 1277 CB TYR A 85 5.868 2.567 4.382 1.00 0.75 C ATOM 1278 CG TYR A 85 4.644 1.816 4.083 1.00 0.68 C ATOM 1279 CD1 TYR A 85 4.161 0.909 4.956 1.00 0.76 C ATOM 1280 CD2 TYR A 85 4.046 1.951 2.893 1.00 0.71 C ATOM 1281 CE1 TYR A 85 3.093 0.128 4.660 1.00 0.84 C ATOM 1282 CE2 TYR A 85 2.962 1.197 2.574 1.00 0.76 C ATOM 1283 CZ TYR A 85 2.483 0.272 3.458 1.00 0.80 C ATOM 1284 OH TYR A 85 1.405 -0.508 3.134 1.00 0.96 O ATOM 1285 OXT TYR A 85 8.756 1.682 6.353 1.00 1.53 O ATOM 0 H TYR A 85 5.402 3.699 6.472 1.00 0.66 H new ATOM 0 HA TYR A 85 6.392 1.058 5.822 1.00 0.80 H new ATOM 0 HB2 TYR A 85 5.636 3.631 4.431 1.00 0.75 H new ATOM 0 HB3 TYR A 85 6.581 2.433 3.569 1.00 0.75 H new ATOM 0 HD1 TYR A 85 4.639 0.802 5.919 1.00 0.76 H new ATOM 0 HD2 TYR A 85 4.429 2.666 2.180 1.00 0.71 H new ATOM 0 HE1 TYR A 85 2.733 -0.599 5.373 1.00 0.84 H new ATOM 0 HE2 TYR A 85 2.477 1.329 1.618 1.00 0.76 H new ATOM 0 HH TYR A 85 0.914 -0.743 3.949 1.00 0.96 H new