USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 466 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 48 CYS SG : rot 152:sc= 0.77 USER MOD Set 1.2: A 50 HIS : no HE2:sc= -4.23! C(o=-3.3!,f=-4.9!) USER MOD Set 1.3: A 51 CYS SG : rot -42:sc= 1.21 USER MOD Set 1.4: A 53 THR OG1 : rot 122:sc= 1.16 USER MOD Set 1.5: A 64 HIS : no HE2:sc= -1.31 K(o=-3.3,f=-5.4) USER MOD Set 1.6: A 69 HIS : no HD1:sc= -0.0254 X(o=-3.3,f=-3.7) USER MOD Set 1.7: A 71 TYR OH : rot 180:sc= -0.868 USER MOD Set 2.1: A 40 THR OG1 : rot -165:sc= 0.977 USER MOD Set 2.2: A 58 LYS NZ :NH3+ -158:sc= 1.15 (180deg=-0.26) USER MOD Set 3.1: A 18 CYS SG : rot 177:sc= -2.35 USER MOD Set 3.2: A 21 CYS SG : rot -52:sc= -2.63! USER MOD Set 3.3: A 34 HIS : no HD1:sc= -2.34! C(o=-16!,f=-21!) USER MOD Set 3.4: A 39 HIS : no HD1:sc= -9.13! C(o=-16!,f=-15!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -0.682 K(o=-0.68,f=-0.02) USER MOD Single : A 26 THR OG1 : rot -14:sc= 0.196 USER MOD Single : A 27 GLN : amide:sc= -0.135 K(o=-0.14,f=-3.2!) USER MOD Single : A 28 SER OG : rot 180:sc= -0.19 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 164:sc= -0.851 (180deg=-2.15!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl -115:sc= -0.411 (180deg=-3!) USER MOD Single : A 37 GLN : amide:sc= -2.51! C(o=-2.5!,f=-3.2!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 164:sc=-0.000234 (180deg=-0.135) USER MOD Single : A 47 HIS : no HE2:sc= -0.608 X(o=-0.61,f=-1.1) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ -174:sc= -0.3 (180deg=-0.393) USER MOD Single : A 68 GLN : amide:sc= -0.506 X(o=-0.51,f=-0.51) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 154 N LYS A 14 -10.154 -4.907 -7.329 1.00 0.00 N ATOM 155 CA LYS A 14 -8.952 -4.324 -6.745 1.00 0.00 C ATOM 156 C LYS A 14 -8.902 -4.574 -5.241 1.00 0.00 C ATOM 157 O LYS A 14 -9.615 -3.945 -4.458 1.00 0.00 O ATOM 158 CB LYS A 14 -8.903 -2.820 -7.024 1.00 0.00 C ATOM 159 CG LYS A 14 -8.718 -2.480 -8.493 1.00 0.00 C ATOM 160 CD LYS A 14 -9.126 -1.047 -8.789 1.00 0.00 C ATOM 161 CE LYS A 14 -8.521 -0.553 -10.094 1.00 0.00 C ATOM 162 NZ LYS A 14 -9.325 0.545 -10.698 1.00 0.00 N ATOM 0 HA LYS A 14 -8.086 -4.801 -7.204 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.826 -2.362 -6.667 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.087 -2.379 -6.452 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.675 -2.628 -8.773 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.311 -3.162 -9.103 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.213 -0.981 -8.843 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.807 -0.401 -7.971 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.505 -0.202 -9.913 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.451 -1.382 -10.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.879 0.854 -11.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.287 0.203 -10.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -9.371 1.346 -10.037 1.00 0.00 H new ATOM 176 N PRO A 15 -8.039 -5.513 -4.825 1.00 0.00 N ATOM 177 CA PRO A 15 -7.874 -5.866 -3.412 1.00 0.00 C ATOM 178 C PRO A 15 -7.203 -4.755 -2.611 1.00 0.00 C ATOM 179 O PRO A 15 -6.919 -4.917 -1.424 1.00 0.00 O ATOM 180 CB PRO A 15 -6.980 -7.107 -3.458 1.00 0.00 C ATOM 181 CG PRO A 15 -6.227 -6.984 -4.738 1.00 0.00 C ATOM 182 CD PRO A 15 -7.158 -6.302 -5.702 1.00 0.00 C ATOM 0 HA PRO A 15 -8.832 -6.032 -2.919 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.305 -7.140 -2.603 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.571 -8.022 -3.433 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.315 -6.404 -4.600 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -5.928 -7.964 -5.111 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.616 -5.667 -6.403 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.722 -7.023 -6.294 1.00 0.00 H new ATOM 190 N TYR A 16 -6.954 -3.628 -3.267 1.00 0.00 N ATOM 191 CA TYR A 16 -6.314 -2.490 -2.617 1.00 0.00 C ATOM 192 C TYR A 16 -7.046 -1.193 -2.945 1.00 0.00 C ATOM 193 O TYR A 16 -7.870 -1.146 -3.858 1.00 0.00 O ATOM 194 CB TYR A 16 -4.850 -2.386 -3.048 1.00 0.00 C ATOM 195 CG TYR A 16 -3.958 -3.431 -2.417 1.00 0.00 C ATOM 196 CD1 TYR A 16 -3.407 -3.232 -1.157 1.00 0.00 C ATOM 197 CD2 TYR A 16 -3.664 -4.616 -3.080 1.00 0.00 C ATOM 198 CE1 TYR A 16 -2.590 -4.183 -0.576 1.00 0.00 C ATOM 199 CE2 TYR A 16 -2.850 -5.573 -2.507 1.00 0.00 C ATOM 200 CZ TYR A 16 -2.315 -5.352 -1.255 1.00 0.00 C ATOM 201 OH TYR A 16 -1.502 -6.303 -0.681 1.00 0.00 O ATOM 0 H TYR A 16 -7.185 -3.477 -4.249 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.358 -2.648 -1.539 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.792 -2.478 -4.133 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.474 -1.396 -2.791 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.621 -2.318 -0.623 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.080 -4.792 -4.061 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.169 -4.012 0.404 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.633 -6.489 -3.036 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.411 -7.066 -1.290 1.00 0.00 H new ATOM 211 N GLU A 17 -6.738 -0.140 -2.193 1.00 0.00 N ATOM 212 CA GLU A 17 -7.366 1.158 -2.403 1.00 0.00 C ATOM 213 C GLU A 17 -6.749 2.216 -1.492 1.00 0.00 C ATOM 214 O GLU A 17 -6.456 1.952 -0.326 1.00 0.00 O ATOM 215 CB GLU A 17 -8.872 1.068 -2.150 1.00 0.00 C ATOM 216 CG GLU A 17 -9.592 2.401 -2.276 1.00 0.00 C ATOM 217 CD GLU A 17 -10.812 2.492 -1.381 1.00 0.00 C ATOM 218 OE1 GLU A 17 -11.708 1.632 -1.509 1.00 0.00 O ATOM 219 OE2 GLU A 17 -10.871 3.424 -0.552 1.00 0.00 O ATOM 0 H GLU A 17 -6.058 -0.162 -1.433 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.195 1.451 -3.439 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -9.309 0.361 -2.855 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.041 0.667 -1.151 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.902 3.207 -2.027 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.895 2.550 -3.313 1.00 0.00 H new ATOM 226 N CYS A 18 -6.552 3.413 -2.034 1.00 0.00 N ATOM 227 CA CYS A 18 -5.969 4.511 -1.272 1.00 0.00 C ATOM 228 C CYS A 18 -6.938 5.007 -0.203 1.00 0.00 C ATOM 229 O CYS A 18 -8.073 5.380 -0.503 1.00 0.00 O ATOM 230 CB CYS A 18 -5.590 5.662 -2.206 1.00 0.00 C ATOM 231 SG CYS A 18 -4.646 6.994 -1.399 1.00 0.00 S ATOM 0 H CYS A 18 -6.788 3.647 -2.998 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.070 4.141 -0.778 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.003 5.265 -3.034 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.500 6.084 -2.633 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.316 7.889 -2.283 1.00 0.00 H new ATOM 236 N TYR A 19 -6.483 5.008 1.045 1.00 0.00 N ATOM 237 CA TYR A 19 -7.310 5.455 2.159 1.00 0.00 C ATOM 238 C TYR A 19 -7.296 6.977 2.271 1.00 0.00 C ATOM 239 O TYR A 19 -7.635 7.536 3.315 1.00 0.00 O ATOM 240 CB TYR A 19 -6.820 4.832 3.467 1.00 0.00 C ATOM 241 CG TYR A 19 -5.314 4.812 3.602 1.00 0.00 C ATOM 242 CD1 TYR A 19 -4.601 5.983 3.821 1.00 0.00 C ATOM 243 CD2 TYR A 19 -4.605 3.620 3.511 1.00 0.00 C ATOM 244 CE1 TYR A 19 -3.225 5.969 3.944 1.00 0.00 C ATOM 245 CE2 TYR A 19 -3.229 3.596 3.634 1.00 0.00 C ATOM 246 CZ TYR A 19 -2.544 4.774 3.850 1.00 0.00 C ATOM 247 OH TYR A 19 -1.173 4.755 3.973 1.00 0.00 O ATOM 0 H TYR A 19 -5.546 4.704 1.310 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.334 5.132 1.971 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -7.244 5.386 4.305 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.196 3.811 3.537 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.131 6.921 3.896 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.139 2.697 3.341 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.686 6.889 4.113 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.693 2.661 3.562 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.849 3.834 3.883 1.00 0.00 H new ATOM 257 N ILE A 20 -6.902 7.639 1.189 1.00 0.00 N ATOM 258 CA ILE A 20 -6.846 9.096 1.164 1.00 0.00 C ATOM 259 C ILE A 20 -7.822 9.666 0.141 1.00 0.00 C ATOM 260 O ILE A 20 -8.642 10.527 0.462 1.00 0.00 O ATOM 261 CB ILE A 20 -5.427 9.598 0.839 1.00 0.00 C ATOM 262 CG1 ILE A 20 -4.416 9.016 1.830 1.00 0.00 C ATOM 263 CG2 ILE A 20 -5.385 11.119 0.864 1.00 0.00 C ATOM 264 CD1 ILE A 20 -2.978 9.183 1.394 1.00 0.00 C ATOM 0 H ILE A 20 -6.617 7.191 0.318 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.126 9.440 2.160 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.160 9.262 -0.163 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.551 9.496 2.799 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.624 7.955 1.968 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.376 11.459 0.632 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.080 11.514 0.123 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.669 11.475 1.854 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.318 8.748 2.144 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.826 8.678 0.440 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.752 10.244 1.284 1.00 0.00 H new ATOM 276 N CYS A 21 -7.729 9.181 -1.092 1.00 0.00 N ATOM 277 CA CYS A 21 -8.604 9.640 -2.164 1.00 0.00 C ATOM 278 C CYS A 21 -9.560 8.533 -2.598 1.00 0.00 C ATOM 279 O CYS A 21 -10.349 8.708 -3.527 1.00 0.00 O ATOM 280 CB CYS A 21 -7.775 10.112 -3.360 1.00 0.00 C ATOM 281 SG CYS A 21 -6.800 8.795 -4.155 1.00 0.00 S ATOM 0 H CYS A 21 -7.055 8.469 -1.374 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.193 10.476 -1.786 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.443 10.552 -4.100 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.099 10.901 -3.031 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.095 8.174 -3.256 1.00 0.00 H new ATOM 286 N HIS A 22 -9.483 7.392 -1.920 1.00 0.00 N ATOM 287 CA HIS A 22 -10.341 6.256 -2.235 1.00 0.00 C ATOM 288 C HIS A 22 -10.021 5.700 -3.619 1.00 0.00 C ATOM 289 O HIS A 22 -10.880 5.114 -4.277 1.00 0.00 O ATOM 290 CB HIS A 22 -11.812 6.667 -2.165 1.00 0.00 C ATOM 291 CG HIS A 22 -12.203 7.275 -0.853 1.00 0.00 C ATOM 292 ND1 HIS A 22 -13.080 6.674 0.024 1.00 0.00 N ATOM 293 CD2 HIS A 22 -11.828 8.438 -0.270 1.00 0.00 C ATOM 294 CE1 HIS A 22 -13.230 7.441 1.089 1.00 0.00 C ATOM 295 NE2 HIS A 22 -12.481 8.518 0.936 1.00 0.00 N ATOM 0 H HIS A 22 -8.835 7.230 -1.149 1.00 0.00 H new ATOM 0 HA HIS A 22 -10.154 5.475 -1.498 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -12.020 7.380 -2.963 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -12.434 5.792 -2.350 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -11.143 9.167 -0.677 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -13.858 7.224 1.940 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -12.401 9.284 1.604 1.00 0.00 H new ATOM 303 N ALA A 23 -8.780 5.889 -4.055 1.00 0.00 N ATOM 304 CA ALA A 23 -8.347 5.406 -5.360 1.00 0.00 C ATOM 305 C ALA A 23 -8.022 3.916 -5.313 1.00 0.00 C ATOM 306 O ALA A 23 -6.965 3.517 -4.825 1.00 0.00 O ATOM 307 CB ALA A 23 -7.139 6.196 -5.841 1.00 0.00 C ATOM 0 H ALA A 23 -8.057 6.373 -3.523 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.166 5.551 -6.064 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -6.826 5.824 -6.817 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.403 7.251 -5.922 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.321 6.080 -5.130 1.00 0.00 H new ATOM 313 N ARG A 24 -8.938 3.100 -5.824 1.00 0.00 N ATOM 314 CA ARG A 24 -8.749 1.654 -5.839 1.00 0.00 C ATOM 315 C ARG A 24 -7.526 1.274 -6.669 1.00 0.00 C ATOM 316 O ARG A 24 -7.138 1.995 -7.589 1.00 0.00 O ATOM 317 CB ARG A 24 -9.993 0.962 -6.399 1.00 0.00 C ATOM 318 CG ARG A 24 -11.276 1.336 -5.675 1.00 0.00 C ATOM 319 CD ARG A 24 -11.569 0.380 -4.530 1.00 0.00 C ATOM 320 NE ARG A 24 -13.003 0.231 -4.294 1.00 0.00 N ATOM 321 CZ ARG A 24 -13.770 -0.631 -4.951 1.00 0.00 C ATOM 322 NH1 ARG A 24 -13.244 -1.418 -5.880 1.00 0.00 N ATOM 323 NH2 ARG A 24 -15.067 -0.708 -4.680 1.00 0.00 N ATOM 0 H ARG A 24 -9.818 3.415 -6.233 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.588 1.323 -4.813 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.095 1.214 -7.454 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.855 -0.118 -6.341 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.195 2.352 -5.290 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.108 1.328 -6.379 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.135 -0.595 -4.752 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.088 0.744 -3.622 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.439 0.822 -3.586 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.248 -1.362 -6.091 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.836 -2.079 -6.383 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.476 -0.105 -3.966 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.655 -1.371 -5.185 1.00 0.00 H new ATOM 337 N PHE A 25 -6.922 0.138 -6.337 1.00 0.00 N ATOM 338 CA PHE A 25 -5.742 -0.338 -7.050 1.00 0.00 C ATOM 339 C PHE A 25 -5.727 -1.862 -7.120 1.00 0.00 C ATOM 340 O PHE A 25 -5.925 -2.544 -6.114 1.00 0.00 O ATOM 341 CB PHE A 25 -4.470 0.165 -6.365 1.00 0.00 C ATOM 342 CG PHE A 25 -4.234 1.638 -6.545 1.00 0.00 C ATOM 343 CD1 PHE A 25 -3.563 2.114 -7.659 1.00 0.00 C ATOM 344 CD2 PHE A 25 -4.685 2.545 -5.600 1.00 0.00 C ATOM 345 CE1 PHE A 25 -3.344 3.469 -7.827 1.00 0.00 C ATOM 346 CE2 PHE A 25 -4.470 3.901 -5.762 1.00 0.00 C ATOM 347 CZ PHE A 25 -3.799 4.363 -6.878 1.00 0.00 C ATOM 0 H PHE A 25 -7.230 -0.470 -5.579 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.779 0.054 -8.066 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.528 -0.058 -5.300 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.614 -0.383 -6.759 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.207 1.419 -8.405 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.211 2.189 -4.726 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.818 3.828 -8.699 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.826 4.598 -5.018 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.631 5.422 -7.008 1.00 0.00 H new ATOM 357 N THR A 26 -5.491 -2.391 -8.317 1.00 0.00 N ATOM 358 CA THR A 26 -5.451 -3.833 -8.521 1.00 0.00 C ATOM 359 C THR A 26 -4.168 -4.433 -7.957 1.00 0.00 C ATOM 360 O THR A 26 -4.076 -5.644 -7.755 1.00 0.00 O ATOM 361 CB THR A 26 -5.559 -4.193 -10.015 1.00 0.00 C ATOM 362 OG1 THR A 26 -5.462 -5.611 -10.185 1.00 0.00 O ATOM 363 CG2 THR A 26 -4.465 -3.505 -10.817 1.00 0.00 C ATOM 0 H THR A 26 -5.325 -1.841 -9.160 1.00 0.00 H new ATOM 0 HA THR A 26 -6.308 -4.250 -7.992 1.00 0.00 H new ATOM 0 HB THR A 26 -6.527 -3.849 -10.380 1.00 0.00 H new ATOM 0 HG1 THR A 26 -5.122 -6.017 -9.360 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.561 -3.774 -11.869 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.559 -2.425 -10.709 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.489 -3.823 -10.449 1.00 0.00 H new ATOM 371 N GLN A 27 -3.182 -3.579 -7.704 1.00 0.00 N ATOM 372 CA GLN A 27 -1.904 -4.026 -7.163 1.00 0.00 C ATOM 373 C GLN A 27 -1.457 -3.131 -6.012 1.00 0.00 C ATOM 374 O GLN A 27 -1.790 -1.946 -5.969 1.00 0.00 O ATOM 375 CB GLN A 27 -0.838 -4.038 -8.260 1.00 0.00 C ATOM 376 CG GLN A 27 -1.209 -4.893 -9.460 1.00 0.00 C ATOM 377 CD GLN A 27 -0.959 -6.369 -9.225 1.00 0.00 C ATOM 378 OE1 GLN A 27 -1.305 -6.910 -8.174 1.00 0.00 O ATOM 379 NE2 GLN A 27 -0.355 -7.031 -10.205 1.00 0.00 N ATOM 0 H GLN A 27 -3.243 -2.574 -7.865 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.034 -5.039 -6.782 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.661 -3.016 -8.594 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.099 -4.403 -7.840 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.262 -4.740 -9.698 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.635 -4.565 -10.326 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.085 -6.543 -11.059 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.161 -8.027 -10.103 1.00 0.00 H new ATOM 388 N SER A 28 -0.702 -3.705 -5.081 1.00 0.00 N ATOM 389 CA SER A 28 -0.213 -2.960 -3.927 1.00 0.00 C ATOM 390 C SER A 28 0.881 -1.979 -4.338 1.00 0.00 C ATOM 391 O SER A 28 0.829 -0.797 -4.001 1.00 0.00 O ATOM 392 CB SER A 28 0.321 -3.920 -2.862 1.00 0.00 C ATOM 393 OG SER A 28 1.442 -4.642 -3.342 1.00 0.00 O ATOM 0 H SER A 28 -0.416 -4.684 -5.103 1.00 0.00 H new ATOM 0 HA SER A 28 -1.047 -2.395 -3.511 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.600 -3.359 -1.970 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.465 -4.616 -2.568 1.00 0.00 H new ATOM 0 HG SER A 28 1.765 -5.247 -2.642 1.00 0.00 H new ATOM 399 N GLY A 29 1.873 -2.480 -5.068 1.00 0.00 N ATOM 400 CA GLY A 29 2.966 -1.636 -5.513 1.00 0.00 C ATOM 401 C GLY A 29 2.483 -0.337 -6.127 1.00 0.00 C ATOM 402 O GLY A 29 3.079 0.719 -5.913 1.00 0.00 O ATOM 0 H GLY A 29 1.939 -3.455 -5.359 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.617 -1.414 -4.667 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.566 -2.179 -6.244 1.00 0.00 H new ATOM 406 N THR A 30 1.400 -0.413 -6.893 1.00 0.00 N ATOM 407 CA THR A 30 0.838 0.764 -7.542 1.00 0.00 C ATOM 408 C THR A 30 0.210 1.707 -6.522 1.00 0.00 C ATOM 409 O THR A 30 0.448 2.914 -6.550 1.00 0.00 O ATOM 410 CB THR A 30 -0.224 0.377 -8.588 1.00 0.00 C ATOM 411 OG1 THR A 30 0.339 -0.525 -9.547 1.00 0.00 O ATOM 412 CG2 THR A 30 -0.759 1.611 -9.299 1.00 0.00 C ATOM 0 H THR A 30 0.894 -1.279 -7.079 1.00 0.00 H new ATOM 0 HA THR A 30 1.662 1.271 -8.043 1.00 0.00 H new ATOM 0 HB THR A 30 -1.050 -0.111 -8.071 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.343 -0.768 -10.208 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.507 1.312 -10.033 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.213 2.283 -8.570 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.060 2.124 -9.804 1.00 0.00 H new ATOM 420 N MET A 31 -0.593 1.148 -5.622 1.00 0.00 N ATOM 421 CA MET A 31 -1.254 1.940 -4.592 1.00 0.00 C ATOM 422 C MET A 31 -0.230 2.667 -3.725 1.00 0.00 C ATOM 423 O MET A 31 -0.310 3.881 -3.537 1.00 0.00 O ATOM 424 CB MET A 31 -2.136 1.046 -3.719 1.00 0.00 C ATOM 425 CG MET A 31 -3.022 1.821 -2.756 1.00 0.00 C ATOM 426 SD MET A 31 -3.779 0.764 -1.506 1.00 0.00 S ATOM 427 CE MET A 31 -2.333 -0.045 -0.826 1.00 0.00 C ATOM 0 H MET A 31 -0.801 0.150 -5.586 1.00 0.00 H new ATOM 0 HA MET A 31 -1.879 2.684 -5.086 1.00 0.00 H new ATOM 0 HB2 MET A 31 -2.764 0.430 -4.362 1.00 0.00 H new ATOM 0 HB3 MET A 31 -1.501 0.368 -3.150 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.430 2.592 -2.264 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.805 2.330 -3.318 1.00 0.00 H new ATOM 0 HE1 MET A 31 -2.589 -0.506 0.128 1.00 0.00 H new ATOM 0 HE2 MET A 31 -1.986 -0.812 -1.518 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.543 0.690 -0.674 1.00 0.00 H new ATOM 437 N LYS A 32 0.731 1.917 -3.198 1.00 0.00 N ATOM 438 CA LYS A 32 1.772 2.489 -2.351 1.00 0.00 C ATOM 439 C LYS A 32 2.531 3.586 -3.089 1.00 0.00 C ATOM 440 O LYS A 32 2.885 4.610 -2.505 1.00 0.00 O ATOM 441 CB LYS A 32 2.744 1.398 -1.896 1.00 0.00 C ATOM 442 CG LYS A 32 2.172 0.480 -0.829 1.00 0.00 C ATOM 443 CD LYS A 32 3.075 -0.717 -0.582 1.00 0.00 C ATOM 444 CE LYS A 32 2.436 -1.707 0.381 1.00 0.00 C ATOM 445 NZ LYS A 32 2.685 -1.337 1.802 1.00 0.00 N ATOM 0 H LYS A 32 0.811 0.910 -3.342 1.00 0.00 H new ATOM 0 HA LYS A 32 1.294 2.929 -1.476 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.036 0.800 -2.759 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.650 1.867 -1.512 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.041 1.036 0.099 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.184 0.135 -1.136 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.289 -1.214 -1.528 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.029 -0.378 -0.177 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.362 -1.749 0.199 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.831 -2.705 0.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.234 -2.035 2.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.709 -1.322 1.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.286 -0.395 1.991 1.00 0.00 H new ATOM 459 N MET A 33 2.778 3.366 -4.376 1.00 0.00 N ATOM 460 CA MET A 33 3.494 4.338 -5.194 1.00 0.00 C ATOM 461 C MET A 33 2.616 5.550 -5.491 1.00 0.00 C ATOM 462 O MET A 33 3.109 6.599 -5.908 1.00 0.00 O ATOM 463 CB MET A 33 3.954 3.695 -6.504 1.00 0.00 C ATOM 464 CG MET A 33 5.334 3.063 -6.418 1.00 0.00 C ATOM 465 SD MET A 33 5.765 2.133 -7.901 1.00 0.00 S ATOM 466 CE MET A 33 5.852 0.469 -7.244 1.00 0.00 C ATOM 0 H MET A 33 2.493 2.523 -4.875 1.00 0.00 H new ATOM 0 HA MET A 33 4.368 4.672 -4.635 1.00 0.00 H new ATOM 0 HB2 MET A 33 3.232 2.933 -6.799 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.958 4.451 -7.289 1.00 0.00 H new ATOM 0 HG2 MET A 33 6.077 3.843 -6.254 1.00 0.00 H new ATOM 0 HG3 MET A 33 5.373 2.400 -5.554 1.00 0.00 H new ATOM 0 HE1 MET A 33 6.876 0.102 -7.318 1.00 0.00 H new ATOM 0 HE2 MET A 33 5.543 0.474 -6.199 1.00 0.00 H new ATOM 0 HE3 MET A 33 5.190 -0.183 -7.815 1.00 0.00 H new ATOM 476 N HIS A 34 1.313 5.400 -5.273 1.00 0.00 N ATOM 477 CA HIS A 34 0.367 6.483 -5.516 1.00 0.00 C ATOM 478 C HIS A 34 0.262 7.396 -4.299 1.00 0.00 C ATOM 479 O HIS A 34 0.240 8.620 -4.429 1.00 0.00 O ATOM 480 CB HIS A 34 -1.010 5.917 -5.865 1.00 0.00 C ATOM 481 CG HIS A 34 -2.117 6.917 -5.742 1.00 0.00 C ATOM 482 ND1 HIS A 34 -2.448 7.801 -6.748 1.00 0.00 N ATOM 483 CD2 HIS A 34 -2.973 7.171 -4.725 1.00 0.00 C ATOM 484 CE1 HIS A 34 -3.458 8.555 -6.354 1.00 0.00 C ATOM 485 NE2 HIS A 34 -3.796 8.193 -5.129 1.00 0.00 N ATOM 0 H HIS A 34 0.889 4.539 -4.929 1.00 0.00 H new ATOM 0 HA HIS A 34 0.734 7.071 -6.358 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -0.989 5.535 -6.886 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.222 5.070 -5.212 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.003 6.664 -3.772 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -3.928 9.335 -6.934 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -4.546 8.605 -4.574 1.00 0.00 H new ATOM 493 N ILE A 35 0.195 6.793 -3.117 1.00 0.00 N ATOM 494 CA ILE A 35 0.092 7.552 -1.877 1.00 0.00 C ATOM 495 C ILE A 35 1.335 8.406 -1.650 1.00 0.00 C ATOM 496 O ILE A 35 1.278 9.440 -0.983 1.00 0.00 O ATOM 497 CB ILE A 35 -0.108 6.625 -0.664 1.00 0.00 C ATOM 498 CG1 ILE A 35 -1.324 5.721 -0.880 1.00 0.00 C ATOM 499 CG2 ILE A 35 -0.270 7.444 0.608 1.00 0.00 C ATOM 500 CD1 ILE A 35 -1.413 4.581 0.110 1.00 0.00 C ATOM 0 H ILE A 35 0.210 5.781 -2.992 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.779 8.200 -1.976 1.00 0.00 H new ATOM 0 HB ILE A 35 0.775 5.995 -0.558 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.230 6.322 -0.812 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.288 5.312 -1.890 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.410 6.774 1.456 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.622 8.049 0.767 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.138 8.096 0.513 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.299 3.982 -0.103 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.524 3.956 0.026 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.481 4.982 1.121 1.00 0.00 H new ATOM 512 N LEU A 36 2.456 7.969 -2.211 1.00 0.00 N ATOM 513 CA LEU A 36 3.715 8.694 -2.072 1.00 0.00 C ATOM 514 C LEU A 36 3.928 9.643 -3.247 1.00 0.00 C ATOM 515 O LEU A 36 4.855 10.453 -3.242 1.00 0.00 O ATOM 516 CB LEU A 36 4.884 7.713 -1.975 1.00 0.00 C ATOM 517 CG LEU A 36 5.552 7.332 -3.297 1.00 0.00 C ATOM 518 CD1 LEU A 36 6.408 8.479 -3.812 1.00 0.00 C ATOM 519 CD2 LEU A 36 6.390 6.073 -3.128 1.00 0.00 C ATOM 0 H LEU A 36 2.520 7.116 -2.767 1.00 0.00 H new ATOM 0 HA LEU A 36 3.668 9.283 -1.156 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.641 8.144 -1.320 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.528 6.801 -1.495 1.00 0.00 H new ATOM 0 HG LEU A 36 4.772 7.129 -4.031 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.875 8.190 -4.753 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.782 9.357 -3.972 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.181 8.713 -3.080 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.858 5.817 -4.079 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.162 6.248 -2.379 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.751 5.251 -2.805 1.00 0.00 H new ATOM 531 N GLN A 37 3.064 9.538 -4.251 1.00 0.00 N ATOM 532 CA GLN A 37 3.158 10.388 -5.432 1.00 0.00 C ATOM 533 C GLN A 37 2.160 11.539 -5.355 1.00 0.00 C ATOM 534 O GLN A 37 2.484 12.680 -5.687 1.00 0.00 O ATOM 535 CB GLN A 37 2.910 9.567 -6.699 1.00 0.00 C ATOM 536 CG GLN A 37 4.132 8.796 -7.172 1.00 0.00 C ATOM 537 CD GLN A 37 3.782 7.691 -8.148 1.00 0.00 C ATOM 538 OE1 GLN A 37 2.682 7.660 -8.701 1.00 0.00 O ATOM 539 NE2 GLN A 37 4.718 6.774 -8.366 1.00 0.00 N ATOM 0 H GLN A 37 2.291 8.873 -4.270 1.00 0.00 H new ATOM 0 HA GLN A 37 4.164 10.805 -5.469 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.097 8.865 -6.514 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.580 10.234 -7.496 1.00 0.00 H new ATOM 0 HG2 GLN A 37 4.831 9.485 -7.645 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.642 8.366 -6.310 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.616 6.838 -7.886 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.539 6.006 -9.013 1.00 0.00 H new ATOM 548 N LYS A 38 0.944 11.233 -4.915 1.00 0.00 N ATOM 549 CA LYS A 38 -0.102 12.242 -4.792 1.00 0.00 C ATOM 550 C LYS A 38 -0.154 12.802 -3.375 1.00 0.00 C ATOM 551 O LYS A 38 -0.437 13.984 -3.174 1.00 0.00 O ATOM 552 CB LYS A 38 -1.460 11.644 -5.167 1.00 0.00 C ATOM 553 CG LYS A 38 -1.494 11.033 -6.557 1.00 0.00 C ATOM 554 CD LYS A 38 -1.084 12.040 -7.619 1.00 0.00 C ATOM 555 CE LYS A 38 0.377 11.874 -8.009 1.00 0.00 C ATOM 556 NZ LYS A 38 0.680 12.527 -9.313 1.00 0.00 N ATOM 0 H LYS A 38 0.658 10.294 -4.638 1.00 0.00 H new ATOM 0 HA LYS A 38 0.131 13.058 -5.476 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.725 10.879 -4.437 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.220 12.422 -5.103 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.826 10.172 -6.593 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -2.498 10.667 -6.770 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.713 11.918 -8.501 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.250 13.051 -7.247 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.011 12.302 -7.232 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.619 10.813 -8.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 1.685 12.392 -9.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 0.093 12.102 -10.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.474 13.544 -9.248 1.00 0.00 H new ATOM 570 N HIS A 39 0.121 11.947 -2.395 1.00 0.00 N ATOM 571 CA HIS A 39 0.107 12.359 -0.995 1.00 0.00 C ATOM 572 C HIS A 39 1.499 12.246 -0.382 1.00 0.00 C ATOM 573 O HIS A 39 1.662 11.735 0.727 1.00 0.00 O ATOM 574 CB HIS A 39 -0.883 11.506 -0.201 1.00 0.00 C ATOM 575 CG HIS A 39 -2.197 11.314 -0.893 1.00 0.00 C ATOM 576 ND1 HIS A 39 -3.066 12.351 -1.162 1.00 0.00 N ATOM 577 CD2 HIS A 39 -2.789 10.195 -1.374 1.00 0.00 C ATOM 578 CE1 HIS A 39 -4.135 11.878 -1.777 1.00 0.00 C ATOM 579 NE2 HIS A 39 -3.992 10.573 -1.918 1.00 0.00 N ATOM 0 H HIS A 39 0.356 10.966 -2.544 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.207 13.402 -0.952 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.437 10.530 -0.009 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.057 11.973 0.768 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.390 9.192 -1.337 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -4.982 12.460 -2.108 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.666 9.947 -2.359 1.00 0.00 H new ATOM 587 N THR A 40 2.503 12.726 -1.111 1.00 0.00 N ATOM 588 CA THR A 40 3.881 12.677 -0.640 1.00 0.00 C ATOM 589 C THR A 40 4.049 13.470 0.651 1.00 0.00 C ATOM 590 O THR A 40 4.772 13.054 1.555 1.00 0.00 O ATOM 591 CB THR A 40 4.856 13.228 -1.698 1.00 0.00 C ATOM 592 OG1 THR A 40 6.155 13.405 -1.122 1.00 0.00 O ATOM 593 CG2 THR A 40 4.357 14.552 -2.256 1.00 0.00 C ATOM 0 H THR A 40 2.386 13.153 -2.030 1.00 0.00 H new ATOM 0 HA THR A 40 4.114 11.629 -0.452 1.00 0.00 H new ATOM 0 HB THR A 40 4.917 12.508 -2.514 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.700 13.967 -1.711 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.062 14.922 -3.001 1.00 0.00 H new ATOM 0 HG22 THR A 40 3.381 14.407 -2.720 1.00 0.00 H new ATOM 0 HG23 THR A 40 4.270 15.278 -1.448 1.00 0.00 H new ATOM 601 N GLU A 41 3.376 14.614 0.730 1.00 0.00 N ATOM 602 CA GLU A 41 3.452 15.464 1.912 1.00 0.00 C ATOM 603 C GLU A 41 2.230 15.267 2.804 1.00 0.00 C ATOM 604 O GLU A 41 2.299 15.448 4.018 1.00 0.00 O ATOM 605 CB GLU A 41 3.567 16.934 1.503 1.00 0.00 C ATOM 606 CG GLU A 41 2.338 17.464 0.783 1.00 0.00 C ATOM 607 CD GLU A 41 2.521 18.884 0.284 1.00 0.00 C ATOM 608 OE1 GLU A 41 3.508 19.135 -0.439 1.00 0.00 O ATOM 609 OE2 GLU A 41 1.679 19.743 0.616 1.00 0.00 O ATOM 0 H GLU A 41 2.773 14.973 -0.010 1.00 0.00 H new ATOM 0 HA GLU A 41 4.341 15.180 2.476 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.744 17.537 2.393 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.437 17.056 0.857 1.00 0.00 H new ATOM 0 HG2 GLU A 41 2.107 16.813 -0.061 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.482 17.427 1.457 1.00 0.00 H new ATOM 616 N ASN A 42 1.110 14.897 2.190 1.00 0.00 N ATOM 617 CA ASN A 42 -0.128 14.676 2.927 1.00 0.00 C ATOM 618 C ASN A 42 -0.105 13.327 3.640 1.00 0.00 C ATOM 619 O ASN A 42 -1.038 12.534 3.522 1.00 0.00 O ATOM 620 CB ASN A 42 -1.329 14.744 1.981 1.00 0.00 C ATOM 621 CG ASN A 42 -1.661 16.166 1.571 1.00 0.00 C ATOM 622 OD1 ASN A 42 -2.507 16.819 2.182 1.00 0.00 O ATOM 623 ND2 ASN A 42 -0.995 16.652 0.530 1.00 0.00 N ATOM 0 H ASN A 42 1.035 14.744 1.184 1.00 0.00 H new ATOM 0 HA ASN A 42 -0.219 15.462 3.677 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -1.121 14.151 1.090 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -2.196 14.297 2.466 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -1.176 17.602 0.207 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -0.302 16.075 0.053 1.00 0.00 H new ATOM 630 N VAL A 43 0.970 13.074 4.380 1.00 0.00 N ATOM 631 CA VAL A 43 1.115 11.822 5.114 1.00 0.00 C ATOM 632 C VAL A 43 2.235 11.916 6.144 1.00 0.00 C ATOM 633 O VAL A 43 3.210 12.642 5.953 1.00 0.00 O ATOM 634 CB VAL A 43 1.405 10.645 4.163 1.00 0.00 C ATOM 635 CG1 VAL A 43 2.618 10.945 3.297 1.00 0.00 C ATOM 636 CG2 VAL A 43 1.607 9.361 4.953 1.00 0.00 C ATOM 0 H VAL A 43 1.753 13.719 4.487 1.00 0.00 H new ATOM 0 HA VAL A 43 0.169 11.643 5.625 1.00 0.00 H new ATOM 0 HB VAL A 43 0.545 10.509 3.507 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.808 10.103 2.632 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.429 11.840 2.704 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.488 11.108 3.933 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.811 8.539 4.266 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.449 9.482 5.634 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.706 9.140 5.525 1.00 0.00 H new ATOM 646 N ALA A 44 2.088 11.176 7.238 1.00 0.00 N ATOM 647 CA ALA A 44 3.088 11.173 8.299 1.00 0.00 C ATOM 648 C ALA A 44 4.024 9.976 8.168 1.00 0.00 C ATOM 649 O ALA A 44 5.238 10.135 8.042 1.00 0.00 O ATOM 650 CB ALA A 44 2.412 11.171 9.662 1.00 0.00 C ATOM 0 H ALA A 44 1.286 10.571 7.413 1.00 0.00 H new ATOM 0 HA ALA A 44 3.685 12.080 8.204 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.171 11.169 10.444 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.791 12.061 9.761 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.789 10.282 9.758 1.00 0.00 H new ATOM 656 N LYS A 45 3.451 8.778 8.200 1.00 0.00 N ATOM 657 CA LYS A 45 4.234 7.553 8.085 1.00 0.00 C ATOM 658 C LYS A 45 4.414 7.158 6.622 1.00 0.00 C ATOM 659 O LYS A 45 3.446 7.089 5.864 1.00 0.00 O ATOM 660 CB LYS A 45 3.554 6.415 8.851 1.00 0.00 C ATOM 661 CG LYS A 45 4.527 5.389 9.405 1.00 0.00 C ATOM 662 CD LYS A 45 3.844 4.440 10.375 1.00 0.00 C ATOM 663 CE LYS A 45 4.832 3.857 11.374 1.00 0.00 C ATOM 664 NZ LYS A 45 5.260 4.865 12.383 1.00 0.00 N ATOM 0 H LYS A 45 2.447 8.629 8.305 1.00 0.00 H new ATOM 0 HA LYS A 45 5.217 7.738 8.517 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.976 6.836 9.673 1.00 0.00 H new ATOM 0 HB3 LYS A 45 2.848 5.914 8.189 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.963 4.820 8.584 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.347 5.899 9.910 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.055 4.970 10.909 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.367 3.632 9.820 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.377 3.006 11.881 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.706 3.481 10.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.706 4.382 13.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.943 5.520 11.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.431 5.398 12.714 1.00 0.00 H new ATOM 678 N PHE A 46 5.657 6.898 6.233 1.00 0.00 N ATOM 679 CA PHE A 46 5.964 6.510 4.861 1.00 0.00 C ATOM 680 C PHE A 46 6.160 5.000 4.755 1.00 0.00 C ATOM 681 O PHE A 46 6.593 4.350 5.707 1.00 0.00 O ATOM 682 CB PHE A 46 7.219 7.235 4.372 1.00 0.00 C ATOM 683 CG PHE A 46 7.019 8.709 4.167 1.00 0.00 C ATOM 684 CD1 PHE A 46 7.126 9.591 5.230 1.00 0.00 C ATOM 685 CD2 PHE A 46 6.723 9.213 2.910 1.00 0.00 C ATOM 686 CE1 PHE A 46 6.941 10.948 5.043 1.00 0.00 C ATOM 687 CE2 PHE A 46 6.537 10.569 2.718 1.00 0.00 C ATOM 688 CZ PHE A 46 6.648 11.438 3.786 1.00 0.00 C ATOM 0 H PHE A 46 6.469 6.949 6.848 1.00 0.00 H new ATOM 0 HA PHE A 46 5.121 6.795 4.231 1.00 0.00 H new ATOM 0 HB2 PHE A 46 8.021 7.082 5.094 1.00 0.00 H new ATOM 0 HB3 PHE A 46 7.545 6.787 3.433 1.00 0.00 H new ATOM 0 HD1 PHE A 46 7.356 9.214 6.216 1.00 0.00 H new ATOM 0 HD2 PHE A 46 6.637 8.538 2.071 1.00 0.00 H new ATOM 0 HE1 PHE A 46 7.026 11.625 5.880 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.305 10.949 1.734 1.00 0.00 H new ATOM 0 HZ PHE A 46 6.506 12.498 3.638 1.00 0.00 H new ATOM 698 N HIS A 47 5.839 4.448 3.589 1.00 0.00 N ATOM 699 CA HIS A 47 5.979 3.015 3.357 1.00 0.00 C ATOM 700 C HIS A 47 6.664 2.746 2.020 1.00 0.00 C ATOM 701 O HIS A 47 6.371 3.399 1.018 1.00 0.00 O ATOM 702 CB HIS A 47 4.610 2.335 3.388 1.00 0.00 C ATOM 703 CG HIS A 47 4.155 1.968 4.766 1.00 0.00 C ATOM 704 ND1 HIS A 47 2.826 1.826 5.108 1.00 0.00 N ATOM 705 CD2 HIS A 47 4.860 1.710 5.893 1.00 0.00 C ATOM 706 CE1 HIS A 47 2.734 1.500 6.384 1.00 0.00 C ATOM 707 NE2 HIS A 47 3.955 1.422 6.884 1.00 0.00 N ATOM 0 H HIS A 47 5.480 4.971 2.790 1.00 0.00 H new ATOM 0 HA HIS A 47 6.599 2.602 4.153 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.873 2.999 2.936 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.647 1.435 2.775 1.00 0.00 H new ATOM 0 HD1 HIS A 47 2.037 1.953 4.474 1.00 0.00 H new ATOM 0 HD2 HIS A 47 5.935 1.728 5.993 1.00 0.00 H new ATOM 0 HE1 HIS A 47 1.817 1.327 6.927 1.00 0.00 H new ATOM 715 N CYS A 48 7.577 1.781 2.013 1.00 0.00 N ATOM 716 CA CYS A 48 8.305 1.426 0.800 1.00 0.00 C ATOM 717 C CYS A 48 7.363 0.837 -0.247 1.00 0.00 C ATOM 718 O CYS A 48 6.581 -0.073 0.028 1.00 0.00 O ATOM 719 CB CYS A 48 9.416 0.425 1.122 1.00 0.00 C ATOM 720 SG CYS A 48 10.303 -0.198 -0.342 1.00 0.00 S ATOM 0 H CYS A 48 7.831 1.231 2.833 1.00 0.00 H new ATOM 0 HA CYS A 48 8.750 2.335 0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 48 10.133 0.898 1.794 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.985 -0.420 1.659 1.00 0.00 H new ATOM 0 HG CYS A 48 11.520 -0.514 -0.010 1.00 0.00 H new ATOM 725 N PRO A 49 7.440 1.368 -1.476 1.00 0.00 N ATOM 726 CA PRO A 49 6.603 0.911 -2.589 1.00 0.00 C ATOM 727 C PRO A 49 6.982 -0.488 -3.063 1.00 0.00 C ATOM 728 O PRO A 49 6.515 -0.949 -4.105 1.00 0.00 O ATOM 729 CB PRO A 49 6.879 1.941 -3.687 1.00 0.00 C ATOM 730 CG PRO A 49 8.234 2.475 -3.373 1.00 0.00 C ATOM 731 CD PRO A 49 8.349 2.455 -1.874 1.00 0.00 C ATOM 0 HA PRO A 49 5.553 0.840 -2.307 1.00 0.00 H new ATOM 0 HB2 PRO A 49 6.853 1.482 -4.676 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.131 2.733 -3.684 1.00 0.00 H new ATOM 0 HG2 PRO A 49 9.011 1.863 -3.832 1.00 0.00 H new ATOM 0 HG3 PRO A 49 8.354 3.487 -3.760 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.372 2.261 -1.552 1.00 0.00 H new ATOM 0 HD3 PRO A 49 8.052 3.408 -1.436 1.00 0.00 H new ATOM 739 N HIS A 50 7.832 -1.159 -2.292 1.00 0.00 N ATOM 740 CA HIS A 50 8.273 -2.507 -2.633 1.00 0.00 C ATOM 741 C HIS A 50 7.990 -3.477 -1.490 1.00 0.00 C ATOM 742 O HIS A 50 7.104 -4.326 -1.587 1.00 0.00 O ATOM 743 CB HIS A 50 9.766 -2.509 -2.962 1.00 0.00 C ATOM 744 CG HIS A 50 10.192 -1.359 -3.821 1.00 0.00 C ATOM 745 ND1 HIS A 50 9.598 -1.061 -5.029 1.00 0.00 N ATOM 746 CD2 HIS A 50 11.159 -0.429 -3.639 1.00 0.00 C ATOM 747 CE1 HIS A 50 10.183 0.001 -5.554 1.00 0.00 C ATOM 748 NE2 HIS A 50 11.133 0.404 -4.730 1.00 0.00 N ATOM 0 H HIS A 50 8.229 -0.791 -1.427 1.00 0.00 H new ATOM 0 HA HIS A 50 7.715 -2.835 -3.510 1.00 0.00 H new ATOM 0 HB2 HIS A 50 10.334 -2.487 -2.032 1.00 0.00 H new ATOM 0 HB3 HIS A 50 10.017 -3.442 -3.467 1.00 0.00 H new ATOM 0 HD1 HIS A 50 8.828 -1.579 -5.451 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.826 -0.356 -2.793 1.00 0.00 H new ATOM 0 HE1 HIS A 50 9.928 0.461 -6.497 1.00 0.00 H new ATOM 756 N CYS A 51 8.749 -3.345 -0.407 1.00 0.00 N ATOM 757 CA CYS A 51 8.582 -4.210 0.755 1.00 0.00 C ATOM 758 C CYS A 51 7.892 -3.464 1.893 1.00 0.00 C ATOM 759 O CYS A 51 7.812 -2.236 1.886 1.00 0.00 O ATOM 760 CB CYS A 51 9.939 -4.737 1.224 1.00 0.00 C ATOM 761 SG CYS A 51 11.053 -3.449 1.872 1.00 0.00 S ATOM 0 H CYS A 51 9.486 -2.647 -0.310 1.00 0.00 H new ATOM 0 HA CYS A 51 7.955 -5.052 0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 51 9.778 -5.486 1.999 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.429 -5.241 0.391 1.00 0.00 H new ATOM 0 HG CYS A 51 10.989 -2.397 1.111 1.00 0.00 H new ATOM 766 N ASP A 52 7.395 -4.216 2.870 1.00 0.00 N ATOM 767 CA ASP A 52 6.713 -3.627 4.016 1.00 0.00 C ATOM 768 C ASP A 52 7.715 -3.005 4.984 1.00 0.00 C ATOM 769 O ASP A 52 8.046 -3.592 6.015 1.00 0.00 O ATOM 770 CB ASP A 52 5.877 -4.684 4.738 1.00 0.00 C ATOM 771 CG ASP A 52 6.669 -5.941 5.041 1.00 0.00 C ATOM 772 OD1 ASP A 52 7.283 -6.495 4.105 1.00 0.00 O ATOM 773 OD2 ASP A 52 6.675 -6.371 6.213 1.00 0.00 O ATOM 0 H ASP A 52 7.452 -5.234 2.891 1.00 0.00 H new ATOM 0 HA ASP A 52 6.053 -2.841 3.650 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.494 -4.266 5.669 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.013 -4.941 4.125 1.00 0.00 H new ATOM 778 N THR A 53 8.196 -1.813 4.646 1.00 0.00 N ATOM 779 CA THR A 53 9.161 -1.112 5.483 1.00 0.00 C ATOM 780 C THR A 53 8.702 0.311 5.779 1.00 0.00 C ATOM 781 O THR A 53 8.216 1.014 4.893 1.00 0.00 O ATOM 782 CB THR A 53 10.550 -1.064 4.818 1.00 0.00 C ATOM 783 OG1 THR A 53 11.031 -2.393 4.590 1.00 0.00 O ATOM 784 CG2 THR A 53 11.540 -0.304 5.688 1.00 0.00 C ATOM 0 H THR A 53 7.932 -1.312 3.797 1.00 0.00 H new ATOM 0 HA THR A 53 9.232 -1.669 6.417 1.00 0.00 H new ATOM 0 HB THR A 53 10.454 -0.545 3.865 1.00 0.00 H new ATOM 0 HG1 THR A 53 11.216 -2.515 3.635 1.00 0.00 H new ATOM 0 HG21 THR A 53 12.514 -0.283 5.198 1.00 0.00 H new ATOM 0 HG22 THR A 53 11.186 0.716 5.836 1.00 0.00 H new ATOM 0 HG23 THR A 53 11.631 -0.800 6.654 1.00 0.00 H new ATOM 792 N VAL A 54 8.861 0.731 7.030 1.00 0.00 N ATOM 793 CA VAL A 54 8.464 2.072 7.443 1.00 0.00 C ATOM 794 C VAL A 54 9.607 3.063 7.261 1.00 0.00 C ATOM 795 O VAL A 54 10.767 2.744 7.524 1.00 0.00 O ATOM 796 CB VAL A 54 8.007 2.094 8.914 1.00 0.00 C ATOM 797 CG1 VAL A 54 7.673 3.513 9.347 1.00 0.00 C ATOM 798 CG2 VAL A 54 6.815 1.171 9.116 1.00 0.00 C ATOM 0 H VAL A 54 9.262 0.162 7.775 1.00 0.00 H new ATOM 0 HA VAL A 54 7.629 2.365 6.807 1.00 0.00 H new ATOM 0 HB VAL A 54 8.826 1.733 9.536 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.352 3.510 10.389 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.556 4.143 9.242 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.871 3.905 8.722 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.506 1.199 10.161 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.990 1.499 8.484 1.00 0.00 H new ATOM 0 HG23 VAL A 54 7.094 0.152 8.848 1.00 0.00 H new ATOM 808 N ILE A 55 9.272 4.268 6.811 1.00 0.00 N ATOM 809 CA ILE A 55 10.271 5.307 6.596 1.00 0.00 C ATOM 810 C ILE A 55 9.867 6.608 7.281 1.00 0.00 C ATOM 811 O ILE A 55 8.727 7.056 7.162 1.00 0.00 O ATOM 812 CB ILE A 55 10.490 5.577 5.096 1.00 0.00 C ATOM 813 CG1 ILE A 55 10.876 4.284 4.374 1.00 0.00 C ATOM 814 CG2 ILE A 55 11.560 6.640 4.899 1.00 0.00 C ATOM 815 CD1 ILE A 55 12.256 3.779 4.736 1.00 0.00 C ATOM 0 H ILE A 55 8.317 4.548 6.588 1.00 0.00 H new ATOM 0 HA ILE A 55 11.202 4.943 7.031 1.00 0.00 H new ATOM 0 HB ILE A 55 9.557 5.945 4.669 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.142 3.513 4.609 1.00 0.00 H new ATOM 0 HG13 ILE A 55 10.829 4.450 3.298 1.00 0.00 H new ATOM 0 HG21 ILE A 55 11.703 6.819 3.833 1.00 0.00 H new ATOM 0 HG22 ILE A 55 11.248 7.565 5.384 1.00 0.00 H new ATOM 0 HG23 ILE A 55 12.497 6.299 5.338 1.00 0.00 H new ATOM 0 HD11 ILE A 55 12.463 2.860 4.187 1.00 0.00 H new ATOM 0 HD12 ILE A 55 12.999 4.532 4.475 1.00 0.00 H new ATOM 0 HD13 ILE A 55 12.301 3.580 5.807 1.00 0.00 H new ATOM 827 N ALA A 56 10.810 7.212 7.997 1.00 0.00 N ATOM 828 CA ALA A 56 10.554 8.464 8.698 1.00 0.00 C ATOM 829 C ALA A 56 9.998 9.520 7.749 1.00 0.00 C ATOM 830 O ALA A 56 8.814 9.853 7.800 1.00 0.00 O ATOM 831 CB ALA A 56 11.827 8.967 9.363 1.00 0.00 C ATOM 0 H ALA A 56 11.759 6.854 8.107 1.00 0.00 H new ATOM 0 HA ALA A 56 9.806 8.274 9.468 1.00 0.00 H new ATOM 0 HB1 ALA A 56 11.621 9.903 9.883 1.00 0.00 H new ATOM 0 HB2 ALA A 56 12.181 8.225 10.078 1.00 0.00 H new ATOM 0 HB3 ALA A 56 12.592 9.134 8.605 1.00 0.00 H new ATOM 837 N ARG A 57 10.860 10.044 6.883 1.00 0.00 N ATOM 838 CA ARG A 57 10.454 11.065 5.924 1.00 0.00 C ATOM 839 C ARG A 57 10.731 10.608 4.495 1.00 0.00 C ATOM 840 O ARG A 57 11.212 9.497 4.268 1.00 0.00 O ATOM 841 CB ARG A 57 11.189 12.377 6.202 1.00 0.00 C ATOM 842 CG ARG A 57 12.703 12.248 6.165 1.00 0.00 C ATOM 843 CD ARG A 57 13.379 13.610 6.145 1.00 0.00 C ATOM 844 NE ARG A 57 14.805 13.518 6.445 1.00 0.00 N ATOM 845 CZ ARG A 57 15.294 13.435 7.677 1.00 0.00 C ATOM 846 NH1 ARG A 57 14.475 13.433 8.720 1.00 0.00 N ATOM 847 NH2 ARG A 57 16.604 13.354 7.868 1.00 0.00 N ATOM 0 H ARG A 57 11.843 9.779 6.826 1.00 0.00 H new ATOM 0 HA ARG A 57 9.382 11.227 6.035 1.00 0.00 H new ATOM 0 HB2 ARG A 57 10.878 13.120 5.468 1.00 0.00 H new ATOM 0 HB3 ARG A 57 10.889 12.751 7.181 1.00 0.00 H new ATOM 0 HG2 ARG A 57 13.042 11.685 7.035 1.00 0.00 H new ATOM 0 HG3 ARG A 57 12.999 11.681 5.283 1.00 0.00 H new ATOM 0 HD2 ARG A 57 13.244 14.067 5.165 1.00 0.00 H new ATOM 0 HD3 ARG A 57 12.897 14.264 6.871 1.00 0.00 H new ATOM 0 HE ARG A 57 15.462 13.517 5.665 1.00 0.00 H new ATOM 0 HH11 ARG A 57 13.467 13.495 8.577 1.00 0.00 H new ATOM 0 HH12 ARG A 57 14.853 13.369 9.665 1.00 0.00 H new ATOM 0 HH21 ARG A 57 17.237 13.355 7.068 1.00 0.00 H new ATOM 0 HH22 ARG A 57 16.978 13.290 8.815 1.00 0.00 H new ATOM 861 N LYS A 58 10.424 11.472 3.533 1.00 0.00 N ATOM 862 CA LYS A 58 10.640 11.159 2.125 1.00 0.00 C ATOM 863 C LYS A 58 12.121 10.934 1.839 1.00 0.00 C ATOM 864 O LYS A 58 12.530 9.839 1.453 1.00 0.00 O ATOM 865 CB LYS A 58 10.104 12.288 1.243 1.00 0.00 C ATOM 866 CG LYS A 58 9.605 11.817 -0.112 1.00 0.00 C ATOM 867 CD LYS A 58 8.308 11.035 0.012 1.00 0.00 C ATOM 868 CE LYS A 58 7.930 10.369 -1.302 1.00 0.00 C ATOM 869 NZ LYS A 58 7.674 11.368 -2.376 1.00 0.00 N ATOM 0 H LYS A 58 10.025 12.395 3.703 1.00 0.00 H new ATOM 0 HA LYS A 58 10.101 10.240 1.895 1.00 0.00 H new ATOM 0 HB2 LYS A 58 9.290 12.791 1.766 1.00 0.00 H new ATOM 0 HB3 LYS A 58 10.892 13.026 1.094 1.00 0.00 H new ATOM 0 HG2 LYS A 58 9.451 12.677 -0.763 1.00 0.00 H new ATOM 0 HG3 LYS A 58 10.364 11.192 -0.583 1.00 0.00 H new ATOM 0 HD2 LYS A 58 8.412 10.277 0.788 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.507 11.705 0.325 1.00 0.00 H new ATOM 0 HE2 LYS A 58 8.731 9.698 -1.613 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.040 9.756 -1.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.079 10.940 -3.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.186 12.193 -1.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.578 11.670 -2.792 1.00 0.00 H new ATOM 883 N SER A 59 12.922 11.978 2.031 1.00 0.00 N ATOM 884 CA SER A 59 14.357 11.895 1.791 1.00 0.00 C ATOM 885 C SER A 59 14.908 10.548 2.251 1.00 0.00 C ATOM 886 O SER A 59 15.726 9.933 1.566 1.00 0.00 O ATOM 887 CB SER A 59 15.084 13.030 2.515 1.00 0.00 C ATOM 888 OG SER A 59 14.693 14.293 2.005 1.00 0.00 O ATOM 0 H SER A 59 12.600 12.891 2.352 1.00 0.00 H new ATOM 0 HA SER A 59 14.527 11.991 0.719 1.00 0.00 H new ATOM 0 HB2 SER A 59 14.868 12.982 3.582 1.00 0.00 H new ATOM 0 HB3 SER A 59 16.161 12.906 2.402 1.00 0.00 H new ATOM 0 HG SER A 59 15.170 15.002 2.485 1.00 0.00 H new ATOM 894 N ASP A 60 14.454 10.097 3.415 1.00 0.00 N ATOM 895 CA ASP A 60 14.900 8.823 3.967 1.00 0.00 C ATOM 896 C ASP A 60 14.519 7.668 3.046 1.00 0.00 C ATOM 897 O ASP A 60 15.324 6.770 2.793 1.00 0.00 O ATOM 898 CB ASP A 60 14.294 8.605 5.355 1.00 0.00 C ATOM 899 CG ASP A 60 15.170 9.158 6.462 1.00 0.00 C ATOM 900 OD1 ASP A 60 15.690 10.283 6.302 1.00 0.00 O ATOM 901 OD2 ASP A 60 15.336 8.467 7.488 1.00 0.00 O ATOM 0 H ASP A 60 13.778 10.594 3.994 1.00 0.00 H new ATOM 0 HA ASP A 60 15.986 8.853 4.053 1.00 0.00 H new ATOM 0 HB2 ASP A 60 13.314 9.080 5.399 1.00 0.00 H new ATOM 0 HB3 ASP A 60 14.139 7.538 5.517 1.00 0.00 H new ATOM 906 N LEU A 61 13.288 7.697 2.547 1.00 0.00 N ATOM 907 CA LEU A 61 12.800 6.652 1.654 1.00 0.00 C ATOM 908 C LEU A 61 13.885 6.225 0.671 1.00 0.00 C ATOM 909 O LEU A 61 14.105 5.035 0.452 1.00 0.00 O ATOM 910 CB LEU A 61 11.568 7.141 0.891 1.00 0.00 C ATOM 911 CG LEU A 61 10.989 6.172 -0.141 1.00 0.00 C ATOM 912 CD1 LEU A 61 10.553 4.878 0.528 1.00 0.00 C ATOM 913 CD2 LEU A 61 9.822 6.813 -0.878 1.00 0.00 C ATOM 0 H LEU A 61 12.610 8.433 2.746 1.00 0.00 H new ATOM 0 HA LEU A 61 12.526 5.789 2.260 1.00 0.00 H new ATOM 0 HB2 LEU A 61 10.788 7.379 1.614 1.00 0.00 H new ATOM 0 HB3 LEU A 61 11.825 8.070 0.383 1.00 0.00 H new ATOM 0 HG LEU A 61 11.767 5.937 -0.868 1.00 0.00 H new ATOM 0 HD11 LEU A 61 10.144 4.201 -0.222 1.00 0.00 H new ATOM 0 HD12 LEU A 61 11.412 4.410 1.009 1.00 0.00 H new ATOM 0 HD13 LEU A 61 9.791 5.094 1.276 1.00 0.00 H new ATOM 0 HD21 LEU A 61 9.422 6.109 -1.608 1.00 0.00 H new ATOM 0 HD22 LEU A 61 9.042 7.077 -0.164 1.00 0.00 H new ATOM 0 HD23 LEU A 61 10.165 7.712 -1.390 1.00 0.00 H new ATOM 925 N GLY A 62 14.562 7.206 0.081 1.00 0.00 N ATOM 926 CA GLY A 62 15.617 6.912 -0.870 1.00 0.00 C ATOM 927 C GLY A 62 16.666 5.977 -0.301 1.00 0.00 C ATOM 928 O GLY A 62 16.848 4.863 -0.794 1.00 0.00 O ATOM 0 H GLY A 62 14.398 8.199 0.245 1.00 0.00 H new ATOM 0 HA2 GLY A 62 15.182 6.464 -1.764 1.00 0.00 H new ATOM 0 HA3 GLY A 62 16.093 7.843 -1.179 1.00 0.00 H new ATOM 932 N VAL A 63 17.360 6.430 0.738 1.00 0.00 N ATOM 933 CA VAL A 63 18.397 5.627 1.374 1.00 0.00 C ATOM 934 C VAL A 63 17.997 4.156 1.427 1.00 0.00 C ATOM 935 O VAL A 63 18.804 3.272 1.138 1.00 0.00 O ATOM 936 CB VAL A 63 18.691 6.120 2.803 1.00 0.00 C ATOM 937 CG1 VAL A 63 19.681 5.194 3.494 1.00 0.00 C ATOM 938 CG2 VAL A 63 19.214 7.548 2.776 1.00 0.00 C ATOM 0 H VAL A 63 17.223 7.350 1.157 1.00 0.00 H new ATOM 0 HA VAL A 63 19.297 5.734 0.769 1.00 0.00 H new ATOM 0 HB VAL A 63 17.761 6.108 3.372 1.00 0.00 H new ATOM 0 HG11 VAL A 63 19.877 5.558 4.503 1.00 0.00 H new ATOM 0 HG12 VAL A 63 19.263 4.188 3.546 1.00 0.00 H new ATOM 0 HG13 VAL A 63 20.613 5.171 2.929 1.00 0.00 H new ATOM 0 HG21 VAL A 63 19.417 7.881 3.794 1.00 0.00 H new ATOM 0 HG22 VAL A 63 20.133 7.588 2.192 1.00 0.00 H new ATOM 0 HG23 VAL A 63 18.467 8.200 2.323 1.00 0.00 H new ATOM 948 N HIS A 64 16.747 3.902 1.799 1.00 0.00 N ATOM 949 CA HIS A 64 16.239 2.537 1.890 1.00 0.00 C ATOM 950 C HIS A 64 16.130 1.905 0.505 1.00 0.00 C ATOM 951 O HIS A 64 16.403 0.717 0.331 1.00 0.00 O ATOM 952 CB HIS A 64 14.874 2.524 2.578 1.00 0.00 C ATOM 953 CG HIS A 64 14.123 1.241 2.393 1.00 0.00 C ATOM 954 ND1 HIS A 64 14.345 0.121 3.167 1.00 0.00 N ATOM 955 CD2 HIS A 64 13.147 0.905 1.518 1.00 0.00 C ATOM 956 CE1 HIS A 64 13.539 -0.849 2.774 1.00 0.00 C ATOM 957 NE2 HIS A 64 12.801 -0.399 1.775 1.00 0.00 N ATOM 0 H HIS A 64 16.067 4.622 2.042 1.00 0.00 H new ATOM 0 HA HIS A 64 16.942 1.952 2.483 1.00 0.00 H new ATOM 0 HB2 HIS A 64 15.012 2.704 3.644 1.00 0.00 H new ATOM 0 HB3 HIS A 64 14.273 3.347 2.190 1.00 0.00 H new ATOM 0 HD1 HIS A 64 15.025 0.053 3.924 1.00 0.00 H new ATOM 0 HD2 HIS A 64 12.720 1.543 0.759 1.00 0.00 H new ATOM 0 HE1 HIS A 64 13.491 -1.841 3.197 1.00 0.00 H new ATOM 965 N LEU A 65 15.730 2.706 -0.476 1.00 0.00 N ATOM 966 CA LEU A 65 15.585 2.225 -1.845 1.00 0.00 C ATOM 967 C LEU A 65 16.927 1.769 -2.408 1.00 0.00 C ATOM 968 O LEU A 65 17.010 0.752 -3.097 1.00 0.00 O ATOM 969 CB LEU A 65 14.994 3.322 -2.732 1.00 0.00 C ATOM 970 CG LEU A 65 13.468 3.421 -2.752 1.00 0.00 C ATOM 971 CD1 LEU A 65 13.027 4.752 -3.341 1.00 0.00 C ATOM 972 CD2 LEU A 65 12.869 2.263 -3.537 1.00 0.00 C ATOM 0 H LEU A 65 15.500 3.692 -0.349 1.00 0.00 H new ATOM 0 HA LEU A 65 14.908 1.371 -1.833 1.00 0.00 H new ATOM 0 HB2 LEU A 65 15.396 4.281 -2.405 1.00 0.00 H new ATOM 0 HB3 LEU A 65 15.341 3.162 -3.753 1.00 0.00 H new ATOM 0 HG LEU A 65 13.106 3.364 -1.726 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.938 4.804 -3.347 1.00 0.00 H new ATOM 0 HD12 LEU A 65 13.426 5.567 -2.737 1.00 0.00 H new ATOM 0 HD13 LEU A 65 13.400 4.840 -4.361 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.782 2.349 -3.541 1.00 0.00 H new ATOM 0 HD22 LEU A 65 13.239 2.289 -4.562 1.00 0.00 H new ATOM 0 HD23 LEU A 65 13.156 1.320 -3.071 1.00 0.00 H new ATOM 984 N ARG A 66 17.977 2.526 -2.106 1.00 0.00 N ATOM 985 CA ARG A 66 19.317 2.198 -2.581 1.00 0.00 C ATOM 986 C ARG A 66 19.963 1.137 -1.695 1.00 0.00 C ATOM 987 O ARG A 66 20.696 0.273 -2.177 1.00 0.00 O ATOM 988 CB ARG A 66 20.191 3.453 -2.611 1.00 0.00 C ATOM 989 CG ARG A 66 19.703 4.512 -3.587 1.00 0.00 C ATOM 990 CD ARG A 66 20.410 5.840 -3.367 1.00 0.00 C ATOM 991 NE ARG A 66 21.679 5.911 -4.087 1.00 0.00 N ATOM 992 CZ ARG A 66 22.665 6.738 -3.759 1.00 0.00 C ATOM 993 NH1 ARG A 66 22.530 7.560 -2.728 1.00 0.00 N ATOM 994 NH2 ARG A 66 23.790 6.743 -4.463 1.00 0.00 N ATOM 0 H ARG A 66 17.926 3.370 -1.535 1.00 0.00 H new ATOM 0 HA ARG A 66 19.230 1.799 -3.592 1.00 0.00 H new ATOM 0 HB2 ARG A 66 20.229 3.883 -1.610 1.00 0.00 H new ATOM 0 HB3 ARG A 66 21.210 3.170 -2.875 1.00 0.00 H new ATOM 0 HG2 ARG A 66 19.873 4.173 -4.609 1.00 0.00 H new ATOM 0 HG3 ARG A 66 18.628 4.647 -3.471 1.00 0.00 H new ATOM 0 HD2 ARG A 66 19.762 6.654 -3.693 1.00 0.00 H new ATOM 0 HD3 ARG A 66 20.589 5.983 -2.301 1.00 0.00 H new ATOM 0 HE ARG A 66 21.815 5.291 -4.886 1.00 0.00 H new ATOM 0 HH11 ARG A 66 21.667 7.558 -2.184 1.00 0.00 H new ATOM 0 HH12 ARG A 66 23.289 8.194 -2.478 1.00 0.00 H new ATOM 0 HH21 ARG A 66 23.898 6.111 -5.257 1.00 0.00 H new ATOM 0 HH22 ARG A 66 24.547 7.378 -4.210 1.00 0.00 H new ATOM 1008 N LYS A 67 19.686 1.208 -0.398 1.00 0.00 N ATOM 1009 CA LYS A 67 20.239 0.254 0.556 1.00 0.00 C ATOM 1010 C LYS A 67 19.655 -1.138 0.334 1.00 0.00 C ATOM 1011 O LYS A 67 20.380 -2.082 0.021 1.00 0.00 O ATOM 1012 CB LYS A 67 19.959 0.713 1.989 1.00 0.00 C ATOM 1013 CG LYS A 67 20.954 1.738 2.505 1.00 0.00 C ATOM 1014 CD LYS A 67 20.934 1.820 4.022 1.00 0.00 C ATOM 1015 CE LYS A 67 22.027 0.963 4.641 1.00 0.00 C ATOM 1016 NZ LYS A 67 21.830 -0.484 4.347 1.00 0.00 N ATOM 0 H LYS A 67 19.081 1.917 0.017 1.00 0.00 H new ATOM 0 HA LYS A 67 21.317 0.206 0.400 1.00 0.00 H new ATOM 0 HB2 LYS A 67 18.956 1.137 2.036 1.00 0.00 H new ATOM 0 HB3 LYS A 67 19.970 -0.155 2.648 1.00 0.00 H new ATOM 0 HG2 LYS A 67 21.956 1.475 2.167 1.00 0.00 H new ATOM 0 HG3 LYS A 67 20.722 2.716 2.084 1.00 0.00 H new ATOM 0 HD2 LYS A 67 21.063 2.857 4.333 1.00 0.00 H new ATOM 0 HD3 LYS A 67 19.962 1.495 4.392 1.00 0.00 H new ATOM 0 HE2 LYS A 67 22.998 1.282 4.261 1.00 0.00 H new ATOM 0 HE3 LYS A 67 22.041 1.116 5.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 22.535 -1.043 4.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 20.874 -0.771 4.640 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 21.943 -0.649 3.326 1.00 0.00 H new ATOM 1030 N GLN A 68 18.341 -1.257 0.496 1.00 0.00 N ATOM 1031 CA GLN A 68 17.661 -2.533 0.312 1.00 0.00 C ATOM 1032 C GLN A 68 17.599 -2.909 -1.165 1.00 0.00 C ATOM 1033 O GLN A 68 17.958 -4.023 -1.548 1.00 0.00 O ATOM 1034 CB GLN A 68 16.248 -2.471 0.895 1.00 0.00 C ATOM 1035 CG GLN A 68 16.210 -2.585 2.410 1.00 0.00 C ATOM 1036 CD GLN A 68 17.105 -3.690 2.936 1.00 0.00 C ATOM 1037 OE1 GLN A 68 16.993 -4.844 2.523 1.00 0.00 O ATOM 1038 NE2 GLN A 68 18.001 -3.340 3.851 1.00 0.00 N ATOM 0 H GLN A 68 17.726 -0.485 0.754 1.00 0.00 H new ATOM 0 HA GLN A 68 18.230 -3.299 0.839 1.00 0.00 H new ATOM 0 HB2 GLN A 68 15.782 -1.531 0.598 1.00 0.00 H new ATOM 0 HB3 GLN A 68 15.650 -3.274 0.463 1.00 0.00 H new ATOM 0 HG2 GLN A 68 16.515 -1.635 2.850 1.00 0.00 H new ATOM 0 HG3 GLN A 68 15.185 -2.770 2.731 1.00 0.00 H new ATOM 0 HE21 GLN A 68 18.058 -2.371 4.164 1.00 0.00 H new ATOM 0 HE22 GLN A 68 18.632 -4.040 4.241 1.00 0.00 H new ATOM 1047 N HIS A 69 17.141 -1.972 -1.990 1.00 0.00 N ATOM 1048 CA HIS A 69 17.032 -2.205 -3.425 1.00 0.00 C ATOM 1049 C HIS A 69 18.098 -1.421 -4.185 1.00 0.00 C ATOM 1050 O HIS A 69 18.877 -0.677 -3.591 1.00 0.00 O ATOM 1051 CB HIS A 69 15.641 -1.812 -3.923 1.00 0.00 C ATOM 1052 CG HIS A 69 14.530 -2.310 -3.050 1.00 0.00 C ATOM 1053 ND1 HIS A 69 13.895 -3.517 -3.255 1.00 0.00 N ATOM 1054 CD2 HIS A 69 13.943 -1.757 -1.963 1.00 0.00 C ATOM 1055 CE1 HIS A 69 12.964 -3.684 -2.333 1.00 0.00 C ATOM 1056 NE2 HIS A 69 12.973 -2.631 -1.537 1.00 0.00 N ATOM 0 H HIS A 69 16.840 -1.045 -1.689 1.00 0.00 H new ATOM 0 HA HIS A 69 17.188 -3.268 -3.608 1.00 0.00 H new ATOM 0 HB2 HIS A 69 15.581 -0.726 -3.989 1.00 0.00 H new ATOM 0 HB3 HIS A 69 15.502 -2.201 -4.932 1.00 0.00 H new ATOM 0 HD2 HIS A 69 14.191 -0.806 -1.515 1.00 0.00 H new ATOM 0 HE1 HIS A 69 12.307 -4.537 -2.245 1.00 0.00 H new ATOM 0 HE2 HIS A 69 12.359 -2.489 -0.735 1.00 0.00 H new ATOM 1064 N SER A 70 18.125 -1.593 -5.503 1.00 0.00 N ATOM 1065 CA SER A 70 19.098 -0.905 -6.344 1.00 0.00 C ATOM 1066 C SER A 70 18.433 0.215 -7.138 1.00 0.00 C ATOM 1067 O SER A 70 17.868 -0.017 -8.207 1.00 0.00 O ATOM 1068 CB SER A 70 19.768 -1.895 -7.300 1.00 0.00 C ATOM 1069 OG SER A 70 20.667 -2.743 -6.607 1.00 0.00 O ATOM 0 H SER A 70 17.484 -2.203 -6.011 1.00 0.00 H new ATOM 0 HA SER A 70 19.857 -0.467 -5.696 1.00 0.00 H new ATOM 0 HB2 SER A 70 19.007 -2.496 -7.798 1.00 0.00 H new ATOM 0 HB3 SER A 70 20.303 -1.350 -8.077 1.00 0.00 H new ATOM 0 HG SER A 70 21.081 -3.367 -7.239 1.00 0.00 H new ATOM 1075 N TYR A 71 18.505 1.431 -6.607 1.00 0.00 N ATOM 1076 CA TYR A 71 17.909 2.588 -7.263 1.00 0.00 C ATOM 1077 C TYR A 71 18.946 3.686 -7.480 1.00 0.00 C ATOM 1078 O TYR A 71 18.973 4.682 -6.757 1.00 0.00 O ATOM 1079 CB TYR A 71 16.745 3.128 -6.432 1.00 0.00 C ATOM 1080 CG TYR A 71 15.409 2.516 -6.790 1.00 0.00 C ATOM 1081 CD1 TYR A 71 14.992 1.324 -6.212 1.00 0.00 C ATOM 1082 CD2 TYR A 71 14.565 3.131 -7.706 1.00 0.00 C ATOM 1083 CE1 TYR A 71 13.773 0.761 -6.537 1.00 0.00 C ATOM 1084 CE2 TYR A 71 13.344 2.576 -8.037 1.00 0.00 C ATOM 1085 CZ TYR A 71 12.953 1.390 -7.450 1.00 0.00 C ATOM 1086 OH TYR A 71 11.737 0.833 -7.775 1.00 0.00 O ATOM 0 H TYR A 71 18.970 1.640 -5.724 1.00 0.00 H new ATOM 0 HA TYR A 71 17.535 2.269 -8.236 1.00 0.00 H new ATOM 0 HB2 TYR A 71 16.948 2.945 -5.377 1.00 0.00 H new ATOM 0 HB3 TYR A 71 16.687 4.209 -6.563 1.00 0.00 H new ATOM 0 HD1 TYR A 71 15.632 0.829 -5.496 1.00 0.00 H new ATOM 0 HD2 TYR A 71 14.869 4.059 -8.167 1.00 0.00 H new ATOM 0 HE1 TYR A 71 13.464 -0.167 -6.079 1.00 0.00 H new ATOM 0 HE2 TYR A 71 12.699 3.067 -8.751 1.00 0.00 H new ATOM 0 HH TYR A 71 11.282 1.401 -8.431 1.00 0.00 H new