USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 389 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 31 CYS SG : rot -93:sc= -0.112 USER MOD Set 1.2: A 34 CYS SG : rot -54:sc= -0.283 USER MOD Set 1.3: A 56 HIS : +bothHN:sc= -3.09! C(o=-4.6!,f=-11!) USER MOD Set 1.4: A 59 CYS SG : rot -167:sc= -1.08 USER MOD Set 2.1: A 18 HIS : no HD1:sc= -1.87 K(o=-7.3,f=-11!) USER MOD Set 2.2: A 48 CYS SG : rot 134:sc= -0.267 USER MOD Set 2.3: A 50 THR OG1 : rot 180:sc= 0 USER MOD Set 2.4: A 51 CYS SG : rot -68:sc= -0.743 USER MOD Set 2.5: A 67 CYS SG : rot 85:sc= -4.4! USER MOD Set 3.1: A 47 LYS NZ :NH3+ -120:sc= -1.26 (180deg=0) USER MOD Set 3.2: A 54 ASN :FLIP amide:sc= -2.29 F(o=-4.6!,f=-3.5) USER MOD Single : A 16 SER OG : rot 31:sc= 0.0022 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.113) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS :FLIP no HD1:sc= -0.155 F(o=-0.78,f=-0.16) USER MOD Single : A 24 THR OG1 : rot 160:sc= -0.0146 USER MOD Single : A 25 TYR OH : rot 30:sc= -0.0527 USER MOD Single : A 27 SER OG : rot 180:sc= -0.0126 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.00668 USER MOD Single : A 33 HIS : no HD1:sc= -2.06 K(o=-2.1,f=-4.1!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -1.91 K(o=-1.9,f=-3.1!) USER MOD Single : A 44 GLN :FLIP amide:sc= -0.962 F(o=-2.3!,f=-0.96) USER MOD Single : A 46 MET CE :methyl 158:sc= -0.528 (180deg=-1.24) USER MOD Single : A 53 MET CE :methyl -164:sc= -0.911 (180deg=-1.3) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= -2.42 K(o=-2.4,f=-3.9!) USER MOD Single : A 62 ASN : amide:sc= -5.74! C(o=-5.7!,f=-11!) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N SER A 16 13.856 11.308 0.084 1.00 0.00 N ATOM 176 CA SER A 16 13.360 10.616 -1.100 1.00 0.00 C ATOM 177 C SER A 16 12.914 9.199 -0.755 1.00 0.00 C ATOM 178 O SER A 16 11.951 8.683 -1.321 1.00 0.00 O ATOM 179 CB SER A 16 14.442 10.574 -2.182 1.00 0.00 C ATOM 180 OG SER A 16 14.678 11.864 -2.718 1.00 0.00 O ATOM 0 HA SER A 16 12.499 11.166 -1.478 1.00 0.00 H new ATOM 0 HB2 SER A 16 15.366 10.177 -1.761 1.00 0.00 H new ATOM 0 HB3 SER A 16 14.137 9.896 -2.979 1.00 0.00 H new ATOM 0 HG SER A 16 14.511 12.540 -2.029 1.00 0.00 H new ATOM 186 N LYS A 17 13.623 8.574 0.179 1.00 0.00 N ATOM 187 CA LYS A 17 13.302 7.216 0.603 1.00 0.00 C ATOM 188 C LYS A 17 11.792 6.997 0.628 1.00 0.00 C ATOM 189 O LYS A 17 11.021 7.940 0.805 1.00 0.00 O ATOM 190 CB LYS A 17 13.891 6.940 1.988 1.00 0.00 C ATOM 191 CG LYS A 17 15.397 6.741 1.980 1.00 0.00 C ATOM 192 CD LYS A 17 15.782 5.420 1.337 1.00 0.00 C ATOM 193 CE LYS A 17 17.279 5.337 1.086 1.00 0.00 C ATOM 194 NZ LYS A 17 17.711 3.951 0.755 1.00 0.00 N ATOM 0 H LYS A 17 14.424 8.986 0.657 1.00 0.00 H new ATOM 0 HA LYS A 17 13.740 6.524 -0.116 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.646 7.771 2.650 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.418 6.051 2.404 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.870 7.561 1.440 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.774 6.773 3.002 1.00 0.00 H new ATOM 0 HD2 LYS A 17 15.474 4.597 1.982 1.00 0.00 H new ATOM 0 HD3 LYS A 17 15.247 5.304 0.394 1.00 0.00 H new ATOM 0 HE2 LYS A 17 17.548 6.006 0.268 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.815 5.683 1.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 18.738 3.937 0.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 17.478 3.317 1.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 17.219 3.630 -0.103 1.00 0.00 H new ATOM 208 N HIS A 18 11.378 5.746 0.451 1.00 0.00 N ATOM 209 CA HIS A 18 9.960 5.403 0.456 1.00 0.00 C ATOM 210 C HIS A 18 9.483 5.083 1.869 1.00 0.00 C ATOM 211 O HIS A 18 10.285 4.780 2.753 1.00 0.00 O ATOM 212 CB HIS A 18 9.700 4.210 -0.465 1.00 0.00 C ATOM 213 CG HIS A 18 9.528 4.590 -1.904 1.00 0.00 C ATOM 214 ND1 HIS A 18 8.380 5.173 -2.396 1.00 0.00 N ATOM 215 CD2 HIS A 18 10.369 4.470 -2.958 1.00 0.00 C ATOM 216 CE1 HIS A 18 8.520 5.393 -3.691 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.719 4.975 -4.057 1.00 0.00 N ATOM 0 H HIS A 18 12.003 4.954 0.303 1.00 0.00 H new ATOM 0 HA HIS A 18 9.402 6.264 0.090 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.530 3.508 -0.380 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.805 3.688 -0.126 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.366 4.054 -2.938 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.781 5.839 -4.340 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.100 5.020 -5.002 1.00 0.00 H new ATOM 225 N LYS A 19 8.172 5.154 2.076 1.00 0.00 N ATOM 226 CA LYS A 19 7.587 4.872 3.381 1.00 0.00 C ATOM 227 C LYS A 19 6.718 3.619 3.329 1.00 0.00 C ATOM 228 O LYS A 19 5.819 3.440 4.151 1.00 0.00 O ATOM 229 CB LYS A 19 6.754 6.064 3.858 1.00 0.00 C ATOM 230 CG LYS A 19 7.560 7.340 4.028 1.00 0.00 C ATOM 231 CD LYS A 19 6.671 8.571 3.983 1.00 0.00 C ATOM 232 CE LYS A 19 6.134 8.922 5.362 1.00 0.00 C ATOM 233 NZ LYS A 19 4.996 9.879 5.286 1.00 0.00 N ATOM 0 H LYS A 19 7.495 5.405 1.356 1.00 0.00 H new ATOM 0 HA LYS A 19 8.400 4.700 4.086 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.951 6.244 3.144 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.285 5.811 4.809 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.094 7.310 4.978 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.312 7.404 3.241 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.236 9.414 3.586 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.839 8.395 3.301 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.811 8.012 5.868 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.933 9.355 5.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.498 9.899 6.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.356 10.830 5.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.338 9.577 4.539 1.00 0.00 H new ATOM 247 N PHE A 20 6.993 2.754 2.358 1.00 0.00 N ATOM 248 CA PHE A 20 6.236 1.518 2.199 1.00 0.00 C ATOM 249 C PHE A 20 5.995 0.850 3.549 1.00 0.00 C ATOM 250 O PHE A 20 6.899 0.757 4.379 1.00 0.00 O ATOM 251 CB PHE A 20 6.978 0.557 1.267 1.00 0.00 C ATOM 252 CG PHE A 20 7.180 1.102 -0.118 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.134 1.701 -0.801 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.416 1.014 -0.737 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.317 2.204 -2.076 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.605 1.515 -2.012 1.00 0.00 C ATOM 257 CZ PHE A 20 7.554 2.110 -2.682 1.00 0.00 C ATOM 0 H PHE A 20 7.734 2.886 1.670 1.00 0.00 H new ATOM 0 HA PHE A 20 5.270 1.767 1.759 1.00 0.00 H new ATOM 0 HB2 PHE A 20 7.949 0.320 1.701 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.421 -0.378 1.203 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.164 1.776 -0.332 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.241 0.549 -0.218 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.494 2.670 -2.597 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.574 1.441 -2.484 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.700 2.501 -3.678 1.00 0.00 H new ATOM 267 N LYS A 21 4.768 0.387 3.763 1.00 0.00 N ATOM 268 CA LYS A 21 4.406 -0.273 5.011 1.00 0.00 C ATOM 269 C LYS A 21 3.633 -1.561 4.742 1.00 0.00 C ATOM 270 O LYS A 21 2.590 -1.544 4.087 1.00 0.00 O ATOM 271 CB LYS A 21 3.567 0.664 5.883 1.00 0.00 C ATOM 272 CG LYS A 21 2.995 -0.005 7.121 1.00 0.00 C ATOM 273 CD LYS A 21 3.940 0.113 8.305 1.00 0.00 C ATOM 274 CE LYS A 21 4.923 -1.046 8.353 1.00 0.00 C ATOM 275 NZ LYS A 21 5.755 -1.018 9.588 1.00 0.00 N ATOM 0 H LYS A 21 4.007 0.457 3.087 1.00 0.00 H new ATOM 0 HA LYS A 21 5.326 -0.525 5.539 1.00 0.00 H new ATOM 0 HB2 LYS A 21 4.183 1.510 6.189 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.748 1.065 5.286 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.037 0.450 7.372 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.803 -1.057 6.911 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.488 1.053 8.242 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.364 0.141 9.230 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.376 -1.988 8.305 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.571 -1.009 7.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.412 -1.824 9.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.296 -0.131 9.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.139 -1.080 10.423 1.00 0.00 H new ATOM 289 N ILE A 22 4.150 -2.673 5.251 1.00 0.00 N ATOM 290 CA ILE A 22 3.507 -3.968 5.067 1.00 0.00 C ATOM 291 C ILE A 22 2.093 -3.966 5.638 1.00 0.00 C ATOM 292 O ILE A 22 1.893 -3.729 6.830 1.00 0.00 O ATOM 293 CB ILE A 22 4.315 -5.098 5.733 1.00 0.00 C ATOM 294 CG1 ILE A 22 3.683 -6.457 5.425 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.400 -4.875 7.235 1.00 0.00 C ATOM 296 CD1 ILE A 22 3.672 -6.799 3.952 1.00 0.00 C ATOM 0 H ILE A 22 5.013 -2.704 5.794 1.00 0.00 H new ATOM 0 HA ILE A 22 3.463 -4.148 3.993 1.00 0.00 H new ATOM 0 HB ILE A 22 5.326 -5.089 5.327 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.226 -7.232 5.965 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.659 -6.466 5.799 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.974 -5.682 7.691 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.891 -3.923 7.434 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.396 -4.860 7.658 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.210 -7.776 3.809 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.104 -6.045 3.408 1.00 0.00 H new ATOM 0 HD13 ILE A 22 4.695 -6.823 3.576 1.00 0.00 H new ATOM 308 N HIS A 23 1.114 -4.233 4.780 1.00 0.00 N ATOM 309 CA HIS A 23 -0.283 -4.264 5.199 1.00 0.00 C ATOM 310 C HIS A 23 -1.052 -5.346 4.446 1.00 0.00 C ATOM 311 O HIS A 23 -0.639 -5.782 3.371 1.00 0.00 O ATOM 312 CB HIS A 23 -0.937 -2.902 4.967 1.00 0.00 C ATOM 313 CG HIS A 23 -0.770 -1.954 6.114 1.00 0.00 C ATOM 314 ND1 HIS A 23 -0.455 -2.180 7.411 1.00 0.00 N flip ATOM 315 CD2 HIS A 23 -0.931 -0.589 5.992 1.00 0.00 C flip ATOM 316 CE1 HIS A 23 -0.431 -0.961 8.042 1.00 0.00 C flip ATOM 317 NE2 HIS A 23 -0.721 -0.017 7.164 1.00 0.00 N flip ATOM 0 H HIS A 23 1.262 -4.431 3.790 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.313 -4.496 6.264 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.512 -2.452 4.070 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -2.001 -3.046 4.778 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.188 -0.070 5.081 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -0.211 -0.800 9.087 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -0.774 0.983 7.358 1.00 0.00 H new ATOM 325 N THR A 24 -2.172 -5.776 5.019 1.00 0.00 N ATOM 326 CA THR A 24 -2.997 -6.808 4.404 1.00 0.00 C ATOM 327 C THR A 24 -4.095 -6.193 3.543 1.00 0.00 C ATOM 328 O THR A 24 -4.802 -5.284 3.977 1.00 0.00 O ATOM 329 CB THR A 24 -3.643 -7.718 5.466 1.00 0.00 C ATOM 330 OG1 THR A 24 -2.638 -8.227 6.351 1.00 0.00 O ATOM 331 CG2 THR A 24 -4.383 -8.874 4.811 1.00 0.00 C ATOM 0 H THR A 24 -2.528 -5.425 5.908 1.00 0.00 H new ATOM 0 HA THR A 24 -2.338 -7.407 3.775 1.00 0.00 H new ATOM 0 HB THR A 24 -4.360 -7.125 6.034 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.057 -8.525 7.185 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.831 -9.502 5.581 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.166 -8.483 4.161 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.684 -9.466 4.221 1.00 0.00 H new ATOM 339 N TYR A 25 -4.233 -6.696 2.321 1.00 0.00 N ATOM 340 CA TYR A 25 -5.244 -6.195 1.398 1.00 0.00 C ATOM 341 C TYR A 25 -6.297 -7.261 1.112 1.00 0.00 C ATOM 342 O TYR A 25 -6.005 -8.456 1.121 1.00 0.00 O ATOM 343 CB TYR A 25 -4.591 -5.743 0.091 1.00 0.00 C ATOM 344 CG TYR A 25 -3.340 -4.918 0.292 1.00 0.00 C ATOM 345 CD1 TYR A 25 -2.143 -5.517 0.667 1.00 0.00 C ATOM 346 CD2 TYR A 25 -3.354 -3.541 0.107 1.00 0.00 C ATOM 347 CE1 TYR A 25 -0.997 -4.768 0.853 1.00 0.00 C ATOM 348 CE2 TYR A 25 -2.213 -2.785 0.289 1.00 0.00 C ATOM 349 CZ TYR A 25 -1.037 -3.402 0.662 1.00 0.00 C ATOM 350 OH TYR A 25 0.102 -2.652 0.846 1.00 0.00 O ATOM 0 H TYR A 25 -3.657 -7.450 1.947 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.736 -5.342 1.865 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.345 -6.622 -0.505 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.312 -5.161 -0.483 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.108 -6.586 0.816 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -4.273 -3.054 -0.184 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.075 -5.249 1.146 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.241 -1.716 0.140 1.00 0.00 H new ATOM 0 HH TYR A 25 0.889 -3.196 0.635 1.00 0.00 H new ATOM 360 N GLY A 26 -7.524 -6.818 0.857 1.00 0.00 N ATOM 361 CA GLY A 26 -8.603 -7.746 0.571 1.00 0.00 C ATOM 362 C GLY A 26 -8.889 -7.863 -0.913 1.00 0.00 C ATOM 363 O GLY A 26 -9.939 -8.366 -1.312 1.00 0.00 O ATOM 0 H GLY A 26 -7.790 -5.833 0.843 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.347 -8.729 0.967 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.506 -7.419 1.087 1.00 0.00 H new ATOM 367 N SER A 27 -7.953 -7.396 -1.733 1.00 0.00 N ATOM 368 CA SER A 27 -8.112 -7.445 -3.182 1.00 0.00 C ATOM 369 C SER A 27 -6.777 -7.724 -3.866 1.00 0.00 C ATOM 370 O SER A 27 -5.704 -7.498 -3.305 1.00 0.00 O ATOM 371 CB SER A 27 -8.697 -6.129 -3.697 1.00 0.00 C ATOM 372 OG SER A 27 -9.447 -5.475 -2.689 1.00 0.00 O ATOM 0 H SER A 27 -7.077 -6.979 -1.419 1.00 0.00 H new ATOM 0 HA SER A 27 -8.799 -8.257 -3.420 1.00 0.00 H new ATOM 0 HB2 SER A 27 -7.892 -5.477 -4.036 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.334 -6.324 -4.560 1.00 0.00 H new ATOM 0 HG SER A 27 -9.809 -4.636 -3.043 1.00 0.00 H new ATOM 378 N PRO A 28 -6.843 -8.227 -5.107 1.00 0.00 N ATOM 379 CA PRO A 28 -5.650 -8.548 -5.896 1.00 0.00 C ATOM 380 C PRO A 28 -4.893 -7.299 -6.337 1.00 0.00 C ATOM 381 O PRO A 28 -5.246 -6.666 -7.333 1.00 0.00 O ATOM 382 CB PRO A 28 -6.215 -9.287 -7.111 1.00 0.00 C ATOM 383 CG PRO A 28 -7.614 -8.791 -7.239 1.00 0.00 C ATOM 384 CD PRO A 28 -8.088 -8.521 -5.837 1.00 0.00 C ATOM 0 HA PRO A 28 -4.928 -9.131 -5.324 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.635 -9.073 -8.009 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.190 -10.367 -6.965 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.653 -7.886 -7.845 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.247 -9.531 -7.729 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.782 -7.681 -5.802 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -8.607 -9.382 -5.416 1.00 0.00 H new ATOM 392 N THR A 29 -3.851 -6.949 -5.589 1.00 0.00 N ATOM 393 CA THR A 29 -3.046 -5.776 -5.903 1.00 0.00 C ATOM 394 C THR A 29 -1.937 -6.118 -6.892 1.00 0.00 C ATOM 395 O THR A 29 -1.296 -7.163 -6.784 1.00 0.00 O ATOM 396 CB THR A 29 -2.417 -5.171 -4.633 1.00 0.00 C ATOM 397 OG1 THR A 29 -3.142 -5.598 -3.475 1.00 0.00 O ATOM 398 CG2 THR A 29 -2.412 -3.651 -4.703 1.00 0.00 C ATOM 0 H THR A 29 -3.545 -7.461 -4.762 1.00 0.00 H new ATOM 0 HA THR A 29 -3.716 -5.044 -6.353 1.00 0.00 H new ATOM 0 HB THR A 29 -1.386 -5.519 -4.564 1.00 0.00 H new ATOM 0 HG1 THR A 29 -2.735 -5.210 -2.673 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.963 -3.246 -3.796 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.834 -3.329 -5.569 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.436 -3.288 -4.795 1.00 0.00 H new ATOM 406 N PHE A 30 -1.716 -5.230 -7.856 1.00 0.00 N ATOM 407 CA PHE A 30 -0.684 -5.439 -8.865 1.00 0.00 C ATOM 408 C PHE A 30 0.528 -4.553 -8.595 1.00 0.00 C ATOM 409 O PHE A 30 0.399 -3.342 -8.415 1.00 0.00 O ATOM 410 CB PHE A 30 -1.241 -5.149 -10.261 1.00 0.00 C ATOM 411 CG PHE A 30 -1.910 -6.334 -10.897 1.00 0.00 C ATOM 412 CD1 PHE A 30 -1.158 -7.374 -11.419 1.00 0.00 C ATOM 413 CD2 PHE A 30 -3.292 -6.407 -10.973 1.00 0.00 C ATOM 414 CE1 PHE A 30 -1.772 -8.465 -12.005 1.00 0.00 C ATOM 415 CE2 PHE A 30 -3.911 -7.496 -11.557 1.00 0.00 C ATOM 416 CZ PHE A 30 -3.150 -8.526 -12.074 1.00 0.00 C ATOM 0 H PHE A 30 -2.237 -4.359 -7.960 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.368 -6.481 -8.816 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.957 -4.330 -10.195 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.429 -4.811 -10.905 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.080 -7.332 -11.367 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.892 -5.604 -10.571 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.175 -9.269 -12.409 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.989 -7.541 -11.609 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.632 -9.378 -12.531 1.00 0.00 H new ATOM 426 N CYS A 31 1.707 -5.166 -8.567 1.00 0.00 N ATOM 427 CA CYS A 31 2.943 -4.435 -8.317 1.00 0.00 C ATOM 428 C CYS A 31 3.079 -3.253 -9.272 1.00 0.00 C ATOM 429 O CYS A 31 2.445 -3.218 -10.327 1.00 0.00 O ATOM 430 CB CYS A 31 4.149 -5.366 -8.466 1.00 0.00 C ATOM 431 SG CYS A 31 5.662 -4.758 -7.655 1.00 0.00 S ATOM 0 H CYS A 31 1.832 -6.168 -8.714 1.00 0.00 H new ATOM 0 HA CYS A 31 2.910 -4.053 -7.297 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.895 -6.342 -8.052 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.352 -5.513 -9.527 1.00 0.00 H new ATOM 0 HG CYS A 31 6.375 -4.088 -8.512 1.00 0.00 H new ATOM 436 N ASP A 32 3.909 -2.287 -8.895 1.00 0.00 N ATOM 437 CA ASP A 32 4.129 -1.103 -9.717 1.00 0.00 C ATOM 438 C ASP A 32 5.506 -1.145 -10.372 1.00 0.00 C ATOM 439 O ASP A 32 5.697 -0.628 -11.473 1.00 0.00 O ATOM 440 CB ASP A 32 3.990 0.164 -8.872 1.00 0.00 C ATOM 441 CG ASP A 32 3.587 1.370 -9.699 1.00 0.00 C ATOM 442 OD1 ASP A 32 2.370 1.591 -9.871 1.00 0.00 O ATOM 443 OD2 ASP A 32 4.489 2.092 -10.174 1.00 0.00 O ATOM 0 H ASP A 32 4.441 -2.301 -8.025 1.00 0.00 H new ATOM 0 HA ASP A 32 3.373 -1.090 -10.502 1.00 0.00 H new ATOM 0 HB2 ASP A 32 3.247 -0.003 -8.092 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.937 0.370 -8.372 1.00 0.00 H new ATOM 448 N HIS A 33 6.463 -1.762 -9.687 1.00 0.00 N ATOM 449 CA HIS A 33 7.823 -1.871 -10.201 1.00 0.00 C ATOM 450 C HIS A 33 7.914 -2.952 -11.274 1.00 0.00 C ATOM 451 O HIS A 33 8.103 -2.656 -12.454 1.00 0.00 O ATOM 452 CB HIS A 33 8.798 -2.181 -9.065 1.00 0.00 C ATOM 453 CG HIS A 33 10.235 -2.163 -9.487 1.00 0.00 C ATOM 454 ND1 HIS A 33 11.177 -1.333 -8.917 1.00 0.00 N ATOM 455 CD2 HIS A 33 10.890 -2.883 -10.428 1.00 0.00 C ATOM 456 CE1 HIS A 33 12.349 -1.541 -9.490 1.00 0.00 C ATOM 457 NE2 HIS A 33 12.202 -2.477 -10.410 1.00 0.00 N ATOM 0 H HIS A 33 6.322 -2.194 -8.774 1.00 0.00 H new ATOM 0 HA HIS A 33 8.092 -0.915 -10.650 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.654 -1.455 -8.265 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.562 -3.162 -8.652 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.461 -3.636 -11.072 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.270 -1.032 -9.247 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.943 -2.840 -11.010 1.00 0.00 H new ATOM 465 N CYS A 34 7.778 -4.206 -10.856 1.00 0.00 N ATOM 466 CA CYS A 34 7.846 -5.332 -11.780 1.00 0.00 C ATOM 467 C CYS A 34 6.522 -5.510 -12.518 1.00 0.00 C ATOM 468 O CYS A 34 6.497 -5.907 -13.682 1.00 0.00 O ATOM 469 CB CYS A 34 8.199 -6.616 -11.026 1.00 0.00 C ATOM 470 SG CYS A 34 6.882 -7.215 -9.919 1.00 0.00 S ATOM 0 H CYS A 34 7.620 -4.468 -9.883 1.00 0.00 H new ATOM 0 HA CYS A 34 8.625 -5.123 -12.513 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.433 -7.397 -11.750 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.101 -6.444 -10.439 1.00 0.00 H new ATOM 0 HG CYS A 34 6.534 -6.264 -9.104 1.00 0.00 H new ATOM 475 N GLY A 35 5.423 -5.213 -11.831 1.00 0.00 N ATOM 476 CA GLY A 35 4.111 -5.347 -12.436 1.00 0.00 C ATOM 477 C GLY A 35 3.383 -6.594 -11.975 1.00 0.00 C ATOM 478 O GLY A 35 2.153 -6.628 -11.944 1.00 0.00 O ATOM 0 H GLY A 35 5.418 -4.882 -10.866 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.511 -4.470 -12.193 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.216 -5.371 -13.521 1.00 0.00 H new ATOM 482 N SER A 36 4.145 -7.623 -11.618 1.00 0.00 N ATOM 483 CA SER A 36 3.565 -8.881 -11.162 1.00 0.00 C ATOM 484 C SER A 36 2.575 -8.642 -10.025 1.00 0.00 C ATOM 485 O SER A 36 2.695 -7.672 -9.275 1.00 0.00 O ATOM 486 CB SER A 36 4.667 -9.837 -10.701 1.00 0.00 C ATOM 487 OG SER A 36 5.371 -10.374 -11.807 1.00 0.00 O ATOM 0 H SER A 36 5.165 -7.610 -11.636 1.00 0.00 H new ATOM 0 HA SER A 36 3.030 -9.331 -11.998 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.360 -9.309 -10.046 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.230 -10.646 -10.116 1.00 0.00 H new ATOM 0 HG SER A 36 6.071 -10.980 -11.486 1.00 0.00 H new ATOM 493 N LEU A 37 1.597 -9.533 -9.905 1.00 0.00 N ATOM 494 CA LEU A 37 0.585 -9.421 -8.860 1.00 0.00 C ATOM 495 C LEU A 37 1.182 -9.718 -7.489 1.00 0.00 C ATOM 496 O LEU A 37 2.165 -10.452 -7.373 1.00 0.00 O ATOM 497 CB LEU A 37 -0.575 -10.378 -9.142 1.00 0.00 C ATOM 498 CG LEU A 37 -1.734 -10.339 -8.146 1.00 0.00 C ATOM 499 CD1 LEU A 37 -2.799 -9.354 -8.604 1.00 0.00 C ATOM 500 CD2 LEU A 37 -2.331 -11.727 -7.968 1.00 0.00 C ATOM 0 H LEU A 37 1.483 -10.340 -10.518 1.00 0.00 H new ATOM 0 HA LEU A 37 0.212 -8.397 -8.859 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -0.968 -10.158 -10.135 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.182 -11.394 -9.172 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.349 -10.004 -7.183 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.616 -9.340 -7.883 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.364 -8.357 -8.680 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.181 -9.658 -9.579 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.155 -11.680 -7.256 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.701 -12.090 -8.927 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.566 -12.407 -7.594 1.00 0.00 H new ATOM 512 N LEU A 38 0.583 -9.144 -6.451 1.00 0.00 N ATOM 513 CA LEU A 38 1.054 -9.349 -5.086 1.00 0.00 C ATOM 514 C LEU A 38 0.292 -10.485 -4.411 1.00 0.00 C ATOM 515 O LEU A 38 -0.753 -10.267 -3.798 1.00 0.00 O ATOM 516 CB LEU A 38 0.898 -8.062 -4.273 1.00 0.00 C ATOM 517 CG LEU A 38 1.523 -6.805 -4.881 1.00 0.00 C ATOM 518 CD1 LEU A 38 1.098 -5.569 -4.104 1.00 0.00 C ATOM 519 CD2 LEU A 38 3.040 -6.924 -4.909 1.00 0.00 C ATOM 0 H LEU A 38 -0.230 -8.533 -6.529 1.00 0.00 H new ATOM 0 HA LEU A 38 2.109 -9.619 -5.129 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.166 -7.878 -4.122 1.00 0.00 H new ATOM 0 HB3 LEU A 38 1.337 -8.222 -3.288 1.00 0.00 H new ATOM 0 HG LEU A 38 1.167 -6.705 -5.906 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.552 -4.684 -4.551 1.00 0.00 H new ATOM 0 HD12 LEU A 38 0.013 -5.475 -4.135 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.424 -5.660 -3.068 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.468 -6.021 -5.345 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.414 -7.049 -3.893 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.326 -7.787 -5.510 1.00 0.00 H new ATOM 531 N TYR A 39 0.823 -11.697 -4.527 1.00 0.00 N ATOM 532 CA TYR A 39 0.193 -12.868 -3.928 1.00 0.00 C ATOM 533 C TYR A 39 0.345 -12.852 -2.410 1.00 0.00 C ATOM 534 O TYR A 39 0.953 -11.944 -1.845 1.00 0.00 O ATOM 535 CB TYR A 39 0.802 -14.149 -4.500 1.00 0.00 C ATOM 536 CG TYR A 39 0.104 -14.649 -5.745 1.00 0.00 C ATOM 537 CD1 TYR A 39 0.425 -14.140 -6.997 1.00 0.00 C ATOM 538 CD2 TYR A 39 -0.877 -15.630 -5.668 1.00 0.00 C ATOM 539 CE1 TYR A 39 -0.211 -14.593 -8.136 1.00 0.00 C ATOM 540 CE2 TYR A 39 -1.517 -16.090 -6.803 1.00 0.00 C ATOM 541 CZ TYR A 39 -1.181 -15.568 -8.034 1.00 0.00 C ATOM 542 OH TYR A 39 -1.816 -16.023 -9.167 1.00 0.00 O ATOM 0 H TYR A 39 1.688 -11.894 -5.030 1.00 0.00 H new ATOM 0 HA TYR A 39 -0.870 -12.840 -4.168 1.00 0.00 H new ATOM 0 HB2 TYR A 39 1.853 -13.971 -4.730 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.770 -14.928 -3.738 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.185 -13.377 -7.081 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -1.144 -16.040 -4.705 1.00 0.00 H new ATOM 0 HE1 TYR A 39 0.050 -14.186 -9.102 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.276 -16.854 -6.726 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.471 -16.710 -8.922 1.00 0.00 H new ATOM 552 N GLY A 40 -0.212 -13.866 -1.755 1.00 0.00 N ATOM 553 CA GLY A 40 -0.128 -13.952 -0.309 1.00 0.00 C ATOM 554 C GLY A 40 -1.167 -13.093 0.384 1.00 0.00 C ATOM 555 O GLY A 40 -0.858 -12.008 0.877 1.00 0.00 O ATOM 0 H GLY A 40 -0.720 -14.630 -2.201 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.256 -14.990 -0.002 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.867 -13.644 0.013 1.00 0.00 H new ATOM 559 N LEU A 41 -2.404 -13.578 0.421 1.00 0.00 N ATOM 560 CA LEU A 41 -3.493 -12.847 1.058 1.00 0.00 C ATOM 561 C LEU A 41 -2.976 -11.993 2.210 1.00 0.00 C ATOM 562 O LEU A 41 -3.285 -10.804 2.302 1.00 0.00 O ATOM 563 CB LEU A 41 -4.557 -13.821 1.568 1.00 0.00 C ATOM 564 CG LEU A 41 -5.656 -14.196 0.573 1.00 0.00 C ATOM 565 CD1 LEU A 41 -5.250 -15.417 -0.236 1.00 0.00 C ATOM 566 CD2 LEU A 41 -6.970 -14.448 1.299 1.00 0.00 C ATOM 0 H LEU A 41 -2.677 -14.474 0.017 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.939 -12.187 0.313 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.059 -14.735 1.890 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -5.026 -13.386 2.450 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.797 -13.361 -0.114 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -6.045 -15.669 -0.938 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.334 -15.201 -0.786 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.080 -16.258 0.436 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -7.740 -14.714 0.575 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.842 -15.265 2.009 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -7.269 -13.546 1.833 1.00 0.00 H new ATOM 578 N ILE A 42 -2.185 -12.605 3.085 1.00 0.00 N ATOM 579 CA ILE A 42 -1.622 -11.899 4.229 1.00 0.00 C ATOM 580 C ILE A 42 -0.278 -11.269 3.879 1.00 0.00 C ATOM 581 O ILE A 42 0.637 -11.950 3.414 1.00 0.00 O ATOM 582 CB ILE A 42 -1.437 -12.838 5.435 1.00 0.00 C ATOM 583 CG1 ILE A 42 -0.800 -12.084 6.604 1.00 0.00 C ATOM 584 CG2 ILE A 42 -0.588 -14.039 5.047 1.00 0.00 C ATOM 585 CD1 ILE A 42 -1.807 -11.402 7.504 1.00 0.00 C ATOM 0 H ILE A 42 -1.920 -13.588 3.023 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.330 -11.115 4.495 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.417 -13.197 5.750 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.209 -12.782 7.197 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.111 -11.336 6.211 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.467 -14.693 5.911 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -1.079 -14.587 4.243 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.391 -13.699 4.709 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.284 -10.888 8.310 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.382 -10.679 6.925 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -2.481 -12.147 7.926 1.00 0.00 H new ATOM 597 N HIS A 43 -0.164 -9.964 4.108 1.00 0.00 N ATOM 598 CA HIS A 43 1.070 -9.242 3.819 1.00 0.00 C ATOM 599 C HIS A 43 1.465 -9.405 2.354 1.00 0.00 C ATOM 600 O HIS A 43 2.632 -9.636 2.039 1.00 0.00 O ATOM 601 CB HIS A 43 2.199 -9.739 4.722 1.00 0.00 C ATOM 602 CG HIS A 43 1.855 -9.716 6.180 1.00 0.00 C ATOM 603 ND1 HIS A 43 2.018 -10.806 7.008 1.00 0.00 N ATOM 604 CD2 HIS A 43 1.356 -8.726 6.956 1.00 0.00 C ATOM 605 CE1 HIS A 43 1.631 -10.489 8.231 1.00 0.00 C ATOM 606 NE2 HIS A 43 1.226 -9.232 8.226 1.00 0.00 N ATOM 0 H HIS A 43 -0.911 -9.386 4.493 1.00 0.00 H new ATOM 0 HA HIS A 43 0.897 -8.184 4.014 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.461 -10.757 4.435 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.083 -9.124 4.556 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.107 -7.725 6.636 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.644 -11.146 9.088 1.00 0.00 H new ATOM 0 HE2 HIS A 43 0.874 -8.720 9.035 1.00 0.00 H new ATOM 614 N GLN A 44 0.484 -9.284 1.465 1.00 0.00 N ATOM 615 CA GLN A 44 0.730 -9.420 0.035 1.00 0.00 C ATOM 616 C GLN A 44 1.936 -8.588 -0.392 1.00 0.00 C ATOM 617 O GLN A 44 2.924 -9.122 -0.894 1.00 0.00 O ATOM 618 CB GLN A 44 -0.505 -8.993 -0.759 1.00 0.00 C ATOM 619 CG GLN A 44 -1.755 -9.787 -0.415 1.00 0.00 C ATOM 620 CD GLN A 44 -3.009 -9.200 -1.032 1.00 0.00 C ATOM 621 OE1 GLN A 44 -4.058 -9.068 -0.229 1.00 0.00 O flip ATOM 622 NE2 GLN A 44 -3.034 -8.868 -2.218 1.00 0.00 N flip ATOM 0 H GLN A 44 -0.487 -9.092 1.710 1.00 0.00 H new ATOM 0 HA GLN A 44 0.943 -10.469 -0.173 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -0.695 -7.935 -0.577 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -0.297 -9.101 -1.824 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.633 -10.815 -0.757 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.871 -9.823 0.668 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.204 -8.987 -2.799 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -3.885 -8.474 -2.619 1.00 0.00 H new ATOM 631 N GLY A 45 1.846 -7.277 -0.189 1.00 0.00 N ATOM 632 CA GLY A 45 2.936 -6.393 -0.558 1.00 0.00 C ATOM 633 C GLY A 45 3.067 -5.211 0.381 1.00 0.00 C ATOM 634 O GLY A 45 2.725 -5.304 1.559 1.00 0.00 O ATOM 0 H GLY A 45 1.038 -6.812 0.224 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.870 -6.955 -0.562 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.778 -6.030 -1.574 1.00 0.00 H new ATOM 638 N MET A 46 3.565 -4.095 -0.141 1.00 0.00 N ATOM 639 CA MET A 46 3.741 -2.889 0.659 1.00 0.00 C ATOM 640 C MET A 46 3.104 -1.684 -0.026 1.00 0.00 C ATOM 641 O MET A 46 2.935 -1.668 -1.245 1.00 0.00 O ATOM 642 CB MET A 46 5.228 -2.625 0.903 1.00 0.00 C ATOM 643 CG MET A 46 6.035 -3.887 1.163 1.00 0.00 C ATOM 644 SD MET A 46 7.593 -3.554 2.007 1.00 0.00 S ATOM 645 CE MET A 46 7.000 -2.994 3.602 1.00 0.00 C ATOM 0 H MET A 46 3.854 -4.001 -1.115 1.00 0.00 H new ATOM 0 HA MET A 46 3.245 -3.044 1.617 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.644 -2.110 0.037 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.334 -1.954 1.755 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.441 -4.576 1.764 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.239 -4.385 0.215 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.785 -3.121 4.347 1.00 0.00 H new ATOM 0 HE2 MET A 46 6.726 -1.941 3.539 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.127 -3.579 3.892 1.00 0.00 H new ATOM 655 N LYS A 47 2.753 -0.676 0.766 1.00 0.00 N ATOM 656 CA LYS A 47 2.136 0.534 0.236 1.00 0.00 C ATOM 657 C LYS A 47 2.736 1.779 0.883 1.00 0.00 C ATOM 658 O LYS A 47 2.833 1.870 2.107 1.00 0.00 O ATOM 659 CB LYS A 47 0.624 0.504 0.470 1.00 0.00 C ATOM 660 CG LYS A 47 -0.083 1.779 0.043 1.00 0.00 C ATOM 661 CD LYS A 47 -0.551 1.700 -1.401 1.00 0.00 C ATOM 662 CE LYS A 47 -1.971 1.165 -1.499 1.00 0.00 C ATOM 663 NZ LYS A 47 -2.570 1.424 -2.837 1.00 0.00 N ATOM 0 H LYS A 47 2.885 -0.673 1.777 1.00 0.00 H new ATOM 0 HA LYS A 47 2.332 0.572 -0.836 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.197 -0.338 -0.075 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.432 0.329 1.529 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -0.938 1.958 0.694 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.591 2.627 0.162 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.502 2.690 -1.855 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.121 1.056 -1.968 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -1.969 0.093 -1.303 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.588 1.629 -0.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.423 2.009 -2.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.881 1.924 -3.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -2.824 0.520 -3.284 1.00 0.00 H new ATOM 677 N CYS A 48 3.136 2.736 0.053 1.00 0.00 N ATOM 678 CA CYS A 48 3.726 3.976 0.543 1.00 0.00 C ATOM 679 C CYS A 48 2.670 4.856 1.206 1.00 0.00 C ATOM 680 O CYS A 48 1.470 4.631 1.046 1.00 0.00 O ATOM 681 CB CYS A 48 4.392 4.737 -0.605 1.00 0.00 C ATOM 682 SG CYS A 48 5.605 5.985 -0.065 1.00 0.00 S ATOM 0 H CYS A 48 3.062 2.677 -0.963 1.00 0.00 H new ATOM 0 HA CYS A 48 4.481 3.721 1.287 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.889 4.022 -1.260 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.620 5.229 -1.197 1.00 0.00 H new ATOM 0 HG CYS A 48 6.689 5.872 -0.774 1.00 0.00 H new ATOM 687 N ASP A 49 3.125 5.857 1.950 1.00 0.00 N ATOM 688 CA ASP A 49 2.221 6.772 2.637 1.00 0.00 C ATOM 689 C ASP A 49 2.166 8.120 1.923 1.00 0.00 C ATOM 690 O ASP A 49 1.245 8.909 2.134 1.00 0.00 O ATOM 691 CB ASP A 49 2.663 6.968 4.088 1.00 0.00 C ATOM 692 CG ASP A 49 1.565 7.552 4.954 1.00 0.00 C ATOM 693 OD1 ASP A 49 1.078 8.656 4.631 1.00 0.00 O ATOM 694 OD2 ASP A 49 1.192 6.906 5.955 1.00 0.00 O ATOM 0 H ASP A 49 4.115 6.056 2.093 1.00 0.00 H new ATOM 0 HA ASP A 49 1.223 6.333 2.626 1.00 0.00 H new ATOM 0 HB2 ASP A 49 2.977 6.010 4.502 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.531 7.626 4.114 1.00 0.00 H new ATOM 699 N THR A 50 3.159 8.377 1.078 1.00 0.00 N ATOM 700 CA THR A 50 3.226 9.629 0.335 1.00 0.00 C ATOM 701 C THR A 50 2.851 9.421 -1.128 1.00 0.00 C ATOM 702 O THR A 50 2.162 10.247 -1.727 1.00 0.00 O ATOM 703 CB THR A 50 4.632 10.253 0.410 1.00 0.00 C ATOM 704 OG1 THR A 50 4.785 11.240 -0.616 1.00 0.00 O ATOM 705 CG2 THR A 50 5.706 9.186 0.259 1.00 0.00 C ATOM 0 H THR A 50 3.929 7.734 0.891 1.00 0.00 H new ATOM 0 HA THR A 50 2.511 10.309 0.797 1.00 0.00 H new ATOM 0 HB THR A 50 4.745 10.724 1.386 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.681 11.633 -0.561 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.691 9.650 0.315 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.605 8.452 1.059 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.593 8.690 -0.705 1.00 0.00 H new ATOM 713 N CYS A 51 3.309 8.312 -1.698 1.00 0.00 N ATOM 714 CA CYS A 51 3.022 7.994 -3.092 1.00 0.00 C ATOM 715 C CYS A 51 2.116 6.770 -3.195 1.00 0.00 C ATOM 716 O CYS A 51 1.722 6.367 -4.290 1.00 0.00 O ATOM 717 CB CYS A 51 4.322 7.746 -3.858 1.00 0.00 C ATOM 718 SG CYS A 51 5.048 6.098 -3.578 1.00 0.00 S ATOM 0 H CYS A 51 3.881 7.618 -1.216 1.00 0.00 H new ATOM 0 HA CYS A 51 2.505 8.845 -3.534 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.133 7.871 -4.924 1.00 0.00 H new ATOM 0 HB3 CYS A 51 5.050 8.505 -3.572 1.00 0.00 H new ATOM 0 HG CYS A 51 5.472 6.013 -2.352 1.00 0.00 H new ATOM 723 N ASP A 52 1.790 6.184 -2.049 1.00 0.00 N ATOM 724 CA ASP A 52 0.930 5.007 -2.009 1.00 0.00 C ATOM 725 C ASP A 52 1.161 4.124 -3.232 1.00 0.00 C ATOM 726 O ASP A 52 0.224 3.802 -3.962 1.00 0.00 O ATOM 727 CB ASP A 52 -0.539 5.425 -1.937 1.00 0.00 C ATOM 728 CG ASP A 52 -0.770 6.564 -0.963 1.00 0.00 C ATOM 729 OD1 ASP A 52 -0.330 7.695 -1.258 1.00 0.00 O ATOM 730 OD2 ASP A 52 -1.391 6.324 0.093 1.00 0.00 O ATOM 0 H ASP A 52 2.108 6.505 -1.135 1.00 0.00 H new ATOM 0 HA ASP A 52 1.181 4.434 -1.116 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -0.877 5.725 -2.929 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -1.143 4.568 -1.639 1.00 0.00 H new ATOM 735 N MET A 53 2.414 3.737 -3.448 1.00 0.00 N ATOM 736 CA MET A 53 2.767 2.891 -4.583 1.00 0.00 C ATOM 737 C MET A 53 2.816 1.423 -4.172 1.00 0.00 C ATOM 738 O MET A 53 3.634 1.028 -3.342 1.00 0.00 O ATOM 739 CB MET A 53 4.118 3.316 -5.162 1.00 0.00 C ATOM 740 CG MET A 53 4.434 2.671 -6.501 1.00 0.00 C ATOM 741 SD MET A 53 5.945 3.318 -7.243 1.00 0.00 S ATOM 742 CE MET A 53 7.146 2.122 -6.662 1.00 0.00 C ATOM 0 H MET A 53 3.201 3.995 -2.853 1.00 0.00 H new ATOM 0 HA MET A 53 1.999 3.011 -5.347 1.00 0.00 H new ATOM 0 HB2 MET A 53 4.130 4.400 -5.278 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.905 3.063 -4.451 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.532 1.594 -6.367 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.600 2.833 -7.184 1.00 0.00 H new ATOM 0 HE1 MET A 53 8.151 2.525 -6.789 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.969 1.912 -5.607 1.00 0.00 H new ATOM 0 HE3 MET A 53 7.049 1.201 -7.236 1.00 0.00 H new ATOM 752 N ASN A 54 1.934 0.620 -4.758 1.00 0.00 N ATOM 753 CA ASN A 54 1.877 -0.805 -4.451 1.00 0.00 C ATOM 754 C ASN A 54 3.086 -1.535 -5.029 1.00 0.00 C ATOM 755 O ASN A 54 3.417 -1.377 -6.204 1.00 0.00 O ATOM 756 CB ASN A 54 0.587 -1.415 -5.003 1.00 0.00 C ATOM 757 CG ASN A 54 -0.652 -0.690 -4.514 1.00 0.00 C ATOM 758 OD1 ASN A 54 -1.192 -1.138 -3.386 1.00 0.00 O flip ATOM 759 ND2 ASN A 54 -1.117 0.261 -5.142 1.00 0.00 N flip ATOM 0 H ASN A 54 1.250 0.931 -5.447 1.00 0.00 H new ATOM 0 HA ASN A 54 1.890 -0.919 -3.367 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.613 -1.389 -6.092 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.530 -2.463 -4.710 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -0.669 0.571 -6.004 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -1.951 0.739 -4.800 1.00 0.00 H new ATOM 766 N VAL A 55 3.741 -2.335 -4.194 1.00 0.00 N ATOM 767 CA VAL A 55 4.912 -3.091 -4.621 1.00 0.00 C ATOM 768 C VAL A 55 5.177 -4.268 -3.689 1.00 0.00 C ATOM 769 O VAL A 55 4.962 -4.177 -2.480 1.00 0.00 O ATOM 770 CB VAL A 55 6.167 -2.200 -4.673 1.00 0.00 C ATOM 771 CG1 VAL A 55 5.979 -1.070 -5.674 1.00 0.00 C ATOM 772 CG2 VAL A 55 6.488 -1.650 -3.291 1.00 0.00 C ATOM 0 H VAL A 55 3.481 -2.476 -3.218 1.00 0.00 H new ATOM 0 HA VAL A 55 4.699 -3.465 -5.622 1.00 0.00 H new ATOM 0 HB VAL A 55 7.009 -2.809 -5.002 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.876 -0.451 -5.697 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.801 -1.488 -6.665 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.125 -0.460 -5.378 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.378 -1.023 -3.347 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.647 -1.056 -2.931 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.669 -2.476 -2.604 1.00 0.00 H new ATOM 782 N HIS A 56 5.644 -5.374 -4.260 1.00 0.00 N ATOM 783 CA HIS A 56 5.939 -6.571 -3.479 1.00 0.00 C ATOM 784 C HIS A 56 6.744 -6.221 -2.231 1.00 0.00 C ATOM 785 O HIS A 56 7.139 -5.071 -2.036 1.00 0.00 O ATOM 786 CB HIS A 56 6.708 -7.583 -4.329 1.00 0.00 C ATOM 787 CG HIS A 56 5.846 -8.323 -5.305 1.00 0.00 C ATOM 788 ND1 HIS A 56 5.716 -7.953 -6.627 1.00 0.00 N ATOM 789 CD2 HIS A 56 5.070 -9.420 -5.145 1.00 0.00 C ATOM 790 CE1 HIS A 56 4.895 -8.789 -7.237 1.00 0.00 C ATOM 791 NE2 HIS A 56 4.490 -9.689 -6.360 1.00 0.00 N ATOM 0 H HIS A 56 5.826 -5.467 -5.259 1.00 0.00 H new ATOM 0 HA HIS A 56 4.993 -7.014 -3.167 1.00 0.00 H new ATOM 0 HB2 HIS A 56 7.496 -7.063 -4.874 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.196 -8.301 -3.671 1.00 0.00 H new ATOM 0 HD1 HIS A 56 6.181 -7.158 -7.065 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.933 -9.980 -4.232 1.00 0.00 H new ATOM 0 HE1 HIS A 56 4.605 -8.744 -8.276 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.850 -10.459 -6.554 1.00 0.00 H new ATOM 799 N LYS A 57 6.984 -7.219 -1.389 1.00 0.00 N ATOM 800 CA LYS A 57 7.742 -7.019 -0.159 1.00 0.00 C ATOM 801 C LYS A 57 9.238 -6.948 -0.448 1.00 0.00 C ATOM 802 O LYS A 57 9.974 -6.223 0.221 1.00 0.00 O ATOM 803 CB LYS A 57 7.456 -8.150 0.831 1.00 0.00 C ATOM 804 CG LYS A 57 7.942 -7.861 2.241 1.00 0.00 C ATOM 805 CD LYS A 57 7.256 -8.754 3.261 1.00 0.00 C ATOM 806 CE LYS A 57 7.494 -8.263 4.681 1.00 0.00 C ATOM 807 NZ LYS A 57 8.873 -8.571 5.150 1.00 0.00 N ATOM 0 H LYS A 57 6.664 -8.176 -1.535 1.00 0.00 H new ATOM 0 HA LYS A 57 7.429 -6.072 0.281 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.382 -8.336 0.857 1.00 0.00 H new ATOM 0 HB3 LYS A 57 7.930 -9.064 0.473 1.00 0.00 H new ATOM 0 HG2 LYS A 57 9.021 -8.010 2.293 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.752 -6.816 2.485 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.185 -8.783 3.059 1.00 0.00 H new ATOM 0 HD3 LYS A 57 7.627 -9.774 3.161 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.327 -7.187 4.726 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.770 -8.726 5.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 8.996 -8.221 6.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 9.024 -9.600 5.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 9.564 -8.108 4.525 1.00 0.00 H new ATOM 821 N GLN A 58 9.680 -7.703 -1.449 1.00 0.00 N ATOM 822 CA GLN A 58 11.088 -7.725 -1.825 1.00 0.00 C ATOM 823 C GLN A 58 11.390 -6.649 -2.864 1.00 0.00 C ATOM 824 O GLN A 58 12.483 -6.081 -2.886 1.00 0.00 O ATOM 825 CB GLN A 58 11.471 -9.101 -2.373 1.00 0.00 C ATOM 826 CG GLN A 58 10.725 -9.480 -3.641 1.00 0.00 C ATOM 827 CD GLN A 58 9.505 -10.337 -3.367 1.00 0.00 C ATOM 828 OE1 GLN A 58 8.419 -10.077 -3.887 1.00 0.00 O ATOM 829 NE2 GLN A 58 9.677 -11.367 -2.546 1.00 0.00 N ATOM 0 H GLN A 58 9.083 -8.307 -2.014 1.00 0.00 H new ATOM 0 HA GLN A 58 11.680 -7.520 -0.933 1.00 0.00 H new ATOM 0 HB2 GLN A 58 12.542 -9.118 -2.573 1.00 0.00 H new ATOM 0 HB3 GLN A 58 11.278 -9.854 -1.609 1.00 0.00 H new ATOM 0 HG2 GLN A 58 10.418 -8.573 -4.162 1.00 0.00 H new ATOM 0 HG3 GLN A 58 11.399 -10.017 -4.308 1.00 0.00 H new ATOM 0 HE21 GLN A 58 10.594 -11.546 -2.137 1.00 0.00 H new ATOM 0 HE22 GLN A 58 8.892 -11.979 -2.324 1.00 0.00 H new ATOM 838 N CYS A 59 10.415 -6.374 -3.724 1.00 0.00 N ATOM 839 CA CYS A 59 10.576 -5.368 -4.767 1.00 0.00 C ATOM 840 C CYS A 59 10.932 -4.012 -4.163 1.00 0.00 C ATOM 841 O CYS A 59 11.453 -3.133 -4.850 1.00 0.00 O ATOM 842 CB CYS A 59 9.294 -5.250 -5.592 1.00 0.00 C ATOM 843 SG CYS A 59 9.114 -6.532 -6.874 1.00 0.00 S ATOM 0 H CYS A 59 9.505 -6.834 -3.719 1.00 0.00 H new ATOM 0 HA CYS A 59 11.392 -5.682 -5.418 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.437 -5.300 -4.921 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.270 -4.270 -6.068 1.00 0.00 H new ATOM 0 HG CYS A 59 8.155 -6.201 -7.687 1.00 0.00 H new ATOM 848 N VAL A 60 10.648 -3.851 -2.875 1.00 0.00 N ATOM 849 CA VAL A 60 10.940 -2.604 -2.178 1.00 0.00 C ATOM 850 C VAL A 60 12.438 -2.323 -2.157 1.00 0.00 C ATOM 851 O VAL A 60 12.864 -1.185 -1.958 1.00 0.00 O ATOM 852 CB VAL A 60 10.413 -2.633 -0.731 1.00 0.00 C ATOM 853 CG1 VAL A 60 8.925 -2.947 -0.710 1.00 0.00 C ATOM 854 CG2 VAL A 60 11.192 -3.643 0.098 1.00 0.00 C ATOM 0 H VAL A 60 10.216 -4.568 -2.293 1.00 0.00 H new ATOM 0 HA VAL A 60 10.433 -1.810 -2.725 1.00 0.00 H new ATOM 0 HB VAL A 60 10.557 -1.647 -0.290 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.571 -2.963 0.321 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.384 -2.182 -1.268 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.752 -3.921 -1.168 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.807 -3.651 1.118 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.081 -4.635 -0.339 1.00 0.00 H new ATOM 0 HG23 VAL A 60 12.247 -3.367 0.110 1.00 0.00 H new ATOM 864 N ILE A 61 13.233 -3.368 -2.364 1.00 0.00 N ATOM 865 CA ILE A 61 14.684 -3.233 -2.370 1.00 0.00 C ATOM 866 C ILE A 61 15.182 -2.711 -3.713 1.00 0.00 C ATOM 867 O ILE A 61 16.275 -2.154 -3.807 1.00 0.00 O ATOM 868 CB ILE A 61 15.375 -4.575 -2.065 1.00 0.00 C ATOM 869 CG1 ILE A 61 16.833 -4.344 -1.662 1.00 0.00 C ATOM 870 CG2 ILE A 61 15.294 -5.499 -3.272 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.494 -5.563 -1.058 1.00 0.00 C ATOM 0 H ILE A 61 12.897 -4.317 -2.530 1.00 0.00 H new ATOM 0 HA ILE A 61 14.938 -2.517 -1.588 1.00 0.00 H new ATOM 0 HB ILE A 61 14.858 -5.051 -1.231 1.00 0.00 H new ATOM 0 HG12 ILE A 61 17.399 -4.031 -2.540 1.00 0.00 H new ATOM 0 HG13 ILE A 61 16.878 -3.524 -0.945 1.00 0.00 H new ATOM 0 HG21 ILE A 61 15.787 -6.443 -3.041 1.00 0.00 H new ATOM 0 HG22 ILE A 61 14.249 -5.686 -3.518 1.00 0.00 H new ATOM 0 HG23 ILE A 61 15.789 -5.030 -4.123 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.525 -5.326 -0.797 1.00 0.00 H new ATOM 0 HD12 ILE A 61 16.952 -5.864 -0.161 1.00 0.00 H new ATOM 0 HD13 ILE A 61 17.482 -6.379 -1.780 1.00 0.00 H new ATOM 883 N ASN A 62 14.372 -2.895 -4.750 1.00 0.00 N ATOM 884 CA ASN A 62 14.729 -2.441 -6.090 1.00 0.00 C ATOM 885 C ASN A 62 13.989 -1.155 -6.444 1.00 0.00 C ATOM 886 O ASN A 62 14.457 -0.361 -7.260 1.00 0.00 O ATOM 887 CB ASN A 62 14.412 -3.527 -7.120 1.00 0.00 C ATOM 888 CG ASN A 62 13.356 -4.499 -6.630 1.00 0.00 C ATOM 889 OD1 ASN A 62 12.160 -4.285 -6.828 1.00 0.00 O ATOM 890 ND2 ASN A 62 13.796 -5.574 -5.986 1.00 0.00 N ATOM 0 H ASN A 62 13.464 -3.355 -4.689 1.00 0.00 H new ATOM 0 HA ASN A 62 15.800 -2.238 -6.105 1.00 0.00 H new ATOM 0 HB2 ASN A 62 14.071 -3.059 -8.044 1.00 0.00 H new ATOM 0 HB3 ASN A 62 15.324 -4.075 -7.358 1.00 0.00 H new ATOM 0 HD21 ASN A 62 13.133 -6.264 -5.632 1.00 0.00 H new ATOM 0 HD22 ASN A 62 14.797 -5.710 -5.845 1.00 0.00 H new ATOM 897 N VAL A 63 12.829 -0.957 -5.826 1.00 0.00 N ATOM 898 CA VAL A 63 12.023 0.232 -6.074 1.00 0.00 C ATOM 899 C VAL A 63 12.865 1.499 -5.964 1.00 0.00 C ATOM 900 O VAL A 63 13.610 1.697 -5.004 1.00 0.00 O ATOM 901 CB VAL A 63 10.843 0.327 -5.090 1.00 0.00 C ATOM 902 CG1 VAL A 63 10.314 1.752 -5.024 1.00 0.00 C ATOM 903 CG2 VAL A 63 9.739 -0.642 -5.487 1.00 0.00 C ATOM 0 H VAL A 63 12.426 -1.605 -5.149 1.00 0.00 H new ATOM 0 HA VAL A 63 11.634 0.144 -7.088 1.00 0.00 H new ATOM 0 HB VAL A 63 11.198 0.051 -4.097 1.00 0.00 H new ATOM 0 HG11 VAL A 63 9.480 1.799 -4.323 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.108 2.420 -4.689 1.00 0.00 H new ATOM 0 HG13 VAL A 63 9.974 2.060 -6.013 1.00 0.00 H new ATOM 0 HG21 VAL A 63 8.913 -0.561 -4.781 1.00 0.00 H new ATOM 0 HG22 VAL A 63 9.385 -0.399 -6.489 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.128 -1.660 -5.476 1.00 0.00 H new ATOM 913 N PRO A 64 12.745 2.378 -6.970 1.00 0.00 N ATOM 914 CA PRO A 64 13.487 3.642 -7.009 1.00 0.00 C ATOM 915 C PRO A 64 13.001 4.632 -5.955 1.00 0.00 C ATOM 916 O PRO A 64 11.868 5.109 -6.013 1.00 0.00 O ATOM 917 CB PRO A 64 13.203 4.176 -8.415 1.00 0.00 C ATOM 918 CG PRO A 64 11.902 3.561 -8.799 1.00 0.00 C ATOM 919 CD PRO A 64 11.876 2.207 -8.146 1.00 0.00 C ATOM 0 HA PRO A 64 14.547 3.500 -6.798 1.00 0.00 H new ATOM 0 HB2 PRO A 64 13.143 5.264 -8.420 1.00 0.00 H new ATOM 0 HB3 PRO A 64 13.994 3.897 -9.112 1.00 0.00 H new ATOM 0 HG2 PRO A 64 11.066 4.173 -8.461 1.00 0.00 H new ATOM 0 HG3 PRO A 64 11.816 3.474 -9.882 1.00 0.00 H new ATOM 0 HD2 PRO A 64 10.865 1.919 -7.860 1.00 0.00 H new ATOM 0 HD3 PRO A 64 12.252 1.432 -8.814 1.00 0.00 H new ATOM 927 N SER A 65 13.866 4.936 -4.993 1.00 0.00 N ATOM 928 CA SER A 65 13.524 5.867 -3.923 1.00 0.00 C ATOM 929 C SER A 65 12.701 7.034 -4.462 1.00 0.00 C ATOM 930 O SER A 65 11.905 7.634 -3.738 1.00 0.00 O ATOM 931 CB SER A 65 14.793 6.391 -3.249 1.00 0.00 C ATOM 932 OG SER A 65 15.410 5.382 -2.468 1.00 0.00 O ATOM 0 H SER A 65 14.809 4.552 -4.932 1.00 0.00 H new ATOM 0 HA SER A 65 12.925 5.332 -3.186 1.00 0.00 H new ATOM 0 HB2 SER A 65 15.491 6.746 -4.007 1.00 0.00 H new ATOM 0 HB3 SER A 65 14.547 7.245 -2.617 1.00 0.00 H new ATOM 0 HG SER A 65 16.220 5.742 -2.049 1.00 0.00 H new ATOM 938 N LEU A 66 12.900 7.350 -5.737 1.00 0.00 N ATOM 939 CA LEU A 66 12.177 8.445 -6.374 1.00 0.00 C ATOM 940 C LEU A 66 10.729 8.492 -5.898 1.00 0.00 C ATOM 941 O LEU A 66 9.862 7.807 -6.442 1.00 0.00 O ATOM 942 CB LEU A 66 12.221 8.294 -7.896 1.00 0.00 C ATOM 943 CG LEU A 66 13.540 8.672 -8.570 1.00 0.00 C ATOM 944 CD1 LEU A 66 13.749 10.178 -8.527 1.00 0.00 C ATOM 945 CD2 LEU A 66 14.704 7.952 -7.906 1.00 0.00 C ATOM 0 H LEU A 66 13.555 6.864 -6.349 1.00 0.00 H new ATOM 0 HA LEU A 66 12.662 9.380 -6.093 1.00 0.00 H new ATOM 0 HB2 LEU A 66 11.993 7.258 -8.145 1.00 0.00 H new ATOM 0 HB3 LEU A 66 11.428 8.907 -8.325 1.00 0.00 H new ATOM 0 HG LEU A 66 13.494 8.361 -9.614 1.00 0.00 H new ATOM 0 HD11 LEU A 66 14.693 10.428 -9.011 1.00 0.00 H new ATOM 0 HD12 LEU A 66 12.931 10.674 -9.049 1.00 0.00 H new ATOM 0 HD13 LEU A 66 13.774 10.512 -7.490 1.00 0.00 H new ATOM 0 HD21 LEU A 66 15.635 8.233 -8.399 1.00 0.00 H new ATOM 0 HD22 LEU A 66 14.752 8.231 -6.854 1.00 0.00 H new ATOM 0 HD23 LEU A 66 14.561 6.875 -7.989 1.00 0.00 H new ATOM 957 N CYS A 67 10.472 9.307 -4.880 1.00 0.00 N ATOM 958 CA CYS A 67 9.129 9.446 -4.331 1.00 0.00 C ATOM 959 C CYS A 67 8.754 10.917 -4.175 1.00 0.00 C ATOM 960 O CYS A 67 9.613 11.796 -4.226 1.00 0.00 O ATOM 961 CB CYS A 67 9.033 8.738 -2.978 1.00 0.00 C ATOM 962 SG CYS A 67 7.336 8.605 -2.328 1.00 0.00 S ATOM 0 H CYS A 67 11.177 9.881 -4.419 1.00 0.00 H new ATOM 0 HA CYS A 67 8.430 8.983 -5.027 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.454 7.737 -3.073 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.647 9.275 -2.255 1.00 0.00 H new ATOM 0 HG CYS A 67 6.756 7.560 -2.839 1.00 0.00 H new