USER MOD reduce.3.24.130724 H: found=0, std=0, add=399, rem=0, adj=21 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 153:sc= -0.595 USER MOD Set 1.2: A 34 CYS SG : rot -56:sc= 0.0749 USER MOD Set 1.3: A 36 SER OG : rot 180:sc= 0 USER MOD Set 1.4: A 56 HIS : no HD1:sc= -4.24! C(o=-4.9!,f=-6.5!) USER MOD Set 1.5: A 59 CYS SG : rot 128:sc= -0.0964 USER MOD Set 2.1: A 18 HIS : no HD1:sc= -0.398 K(o=-4.6,f=-5.6) USER MOD Set 2.2: A 48 CYS SG : rot 130:sc= 0.214 USER MOD Set 2.3: A 51 CYS SG : rot -73:sc= -2.44 USER MOD Set 2.4: A 67 CYS SG : rot 120:sc= -1.97 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0548 USER MOD Single : A 17 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0275) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.288 K(o=-0.29,f=-1.1) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 158:sc= -0.284 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 167:sc= 0.00262 USER MOD Single : A 33 HIS : no HD1:sc= -0.693 K(o=-0.69,f=-1.3) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -2.12 K(o=-2.1,f=-2.8!) USER MOD Single : A 44 GLN : amide:sc= -1.24 K(o=-1.2,f=-12!) USER MOD Single : A 46 MET CE :methyl 159:sc= -0.821 (180deg=-1.63!) USER MOD Single : A 47 LYS NZ :NH3+ -113:sc= 0.417 (180deg=-0.199) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -173:sc= -0.506 (180deg=-0.722) USER MOD Single : A 54 ASN : amide:sc= -2.79! C(o=-2.8!,f=-3.6!) USER MOD Single : A 57 LYS NZ :NH3+ -130:sc= -0.284 (180deg=-1.66!) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.0065) USER MOD Single : A 62 ASN :FLIP amide:sc= -0.234 F(o=-1.1,f=-0.23) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 175 N SER A 16 13.735 11.667 0.263 1.00 0.00 N ATOM 176 CA SER A 16 12.902 11.140 -0.812 1.00 0.00 C ATOM 177 C SER A 16 12.575 9.669 -0.575 1.00 0.00 C ATOM 178 O SER A 16 11.595 9.146 -1.106 1.00 0.00 O ATOM 179 CB SER A 16 13.607 11.307 -2.160 1.00 0.00 C ATOM 180 OG SER A 16 12.669 11.499 -3.205 1.00 0.00 O ATOM 0 HA SER A 16 11.969 11.704 -0.825 1.00 0.00 H new ATOM 0 HB2 SER A 16 14.286 12.158 -2.116 1.00 0.00 H new ATOM 0 HB3 SER A 16 14.213 10.426 -2.369 1.00 0.00 H new ATOM 0 HG SER A 16 13.144 11.605 -4.056 1.00 0.00 H new ATOM 186 N LYS A 17 13.402 9.007 0.227 1.00 0.00 N ATOM 187 CA LYS A 17 13.202 7.597 0.537 1.00 0.00 C ATOM 188 C LYS A 17 11.716 7.262 0.615 1.00 0.00 C ATOM 189 O LYS A 17 10.902 8.096 1.015 1.00 0.00 O ATOM 190 CB LYS A 17 13.886 7.242 1.859 1.00 0.00 C ATOM 191 CG LYS A 17 15.363 6.922 1.713 1.00 0.00 C ATOM 192 CD LYS A 17 15.580 5.625 0.952 1.00 0.00 C ATOM 193 CE LYS A 17 17.041 5.201 0.978 1.00 0.00 C ATOM 194 NZ LYS A 17 17.917 6.184 0.282 1.00 0.00 N ATOM 0 H LYS A 17 14.218 9.425 0.674 1.00 0.00 H new ATOM 0 HA LYS A 17 13.647 7.008 -0.265 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.770 8.074 2.553 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.379 6.385 2.302 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.863 7.738 1.192 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.819 6.846 2.700 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.964 4.839 1.388 1.00 0.00 H new ATOM 0 HD3 LYS A 17 15.254 5.749 -0.081 1.00 0.00 H new ATOM 0 HE2 LYS A 17 17.369 5.091 2.012 1.00 0.00 H new ATOM 0 HE3 LYS A 17 17.144 4.224 0.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 18.893 5.826 0.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 17.579 6.321 -0.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 17.891 7.092 0.789 1.00 0.00 H new ATOM 208 N HIS A 18 11.368 6.038 0.233 1.00 0.00 N ATOM 209 CA HIS A 18 9.979 5.593 0.263 1.00 0.00 C ATOM 210 C HIS A 18 9.556 5.225 1.682 1.00 0.00 C ATOM 211 O HIS A 18 10.395 4.935 2.535 1.00 0.00 O ATOM 212 CB HIS A 18 9.786 4.393 -0.666 1.00 0.00 C ATOM 213 CG HIS A 18 9.506 4.775 -2.087 1.00 0.00 C ATOM 214 ND1 HIS A 18 8.244 5.088 -2.547 1.00 0.00 N ATOM 215 CD2 HIS A 18 10.333 4.895 -3.151 1.00 0.00 C ATOM 216 CE1 HIS A 18 8.307 5.382 -3.833 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.564 5.273 -4.224 1.00 0.00 N ATOM 0 H HIS A 18 12.028 5.336 -0.101 1.00 0.00 H new ATOM 0 HA HIS A 18 9.353 6.416 -0.082 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.681 3.772 -0.635 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.963 3.784 -0.293 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.400 4.725 -3.156 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.473 5.664 -4.458 1.00 0.00 H new ATOM 0 HE2 HIS A 18 9.908 5.442 -5.169 1.00 0.00 H new ATOM 225 N LYS A 19 8.251 5.241 1.928 1.00 0.00 N ATOM 226 CA LYS A 19 7.715 4.910 3.243 1.00 0.00 C ATOM 227 C LYS A 19 6.856 3.651 3.179 1.00 0.00 C ATOM 228 O LYS A 19 5.874 3.520 3.909 1.00 0.00 O ATOM 229 CB LYS A 19 6.889 6.076 3.788 1.00 0.00 C ATOM 230 CG LYS A 19 7.729 7.173 4.421 1.00 0.00 C ATOM 231 CD LYS A 19 6.866 8.325 4.907 1.00 0.00 C ATOM 232 CE LYS A 19 7.689 9.587 5.117 1.00 0.00 C ATOM 233 NZ LYS A 19 7.000 10.555 6.015 1.00 0.00 N ATOM 0 H LYS A 19 7.544 5.480 1.233 1.00 0.00 H new ATOM 0 HA LYS A 19 8.554 4.723 3.913 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.300 6.503 2.977 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.184 5.697 4.528 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.295 6.763 5.258 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.455 7.541 3.696 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.076 8.521 4.182 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.379 8.047 5.842 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.657 9.323 5.542 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.882 10.059 4.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.593 11.401 6.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 6.087 10.827 5.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.838 10.113 6.943 1.00 0.00 H new ATOM 247 N PHE A 20 7.234 2.726 2.302 1.00 0.00 N ATOM 248 CA PHE A 20 6.498 1.477 2.143 1.00 0.00 C ATOM 249 C PHE A 20 6.297 0.790 3.491 1.00 0.00 C ATOM 250 O PHE A 20 7.253 0.556 4.231 1.00 0.00 O ATOM 251 CB PHE A 20 7.240 0.542 1.186 1.00 0.00 C ATOM 252 CG PHE A 20 7.263 1.032 -0.233 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.092 1.418 -0.866 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.455 1.107 -0.935 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.110 1.870 -2.172 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.479 1.559 -2.241 1.00 0.00 C ATOM 257 CZ PHE A 20 7.305 1.939 -2.861 1.00 0.00 C ATOM 0 H PHE A 20 8.045 2.818 1.691 1.00 0.00 H new ATOM 0 HA PHE A 20 5.519 1.711 1.725 1.00 0.00 H new ATOM 0 HB2 PHE A 20 8.265 0.416 1.535 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.771 -0.441 1.215 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.154 1.365 -0.332 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.376 0.809 -0.456 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.191 2.169 -2.653 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.415 1.615 -2.776 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.321 2.289 -3.882 1.00 0.00 H new ATOM 267 N LYS A 21 5.047 0.468 3.804 1.00 0.00 N ATOM 268 CA LYS A 21 4.718 -0.193 5.061 1.00 0.00 C ATOM 269 C LYS A 21 3.918 -1.468 4.812 1.00 0.00 C ATOM 270 O LYS A 21 2.939 -1.462 4.065 1.00 0.00 O ATOM 271 CB LYS A 21 3.923 0.751 5.965 1.00 0.00 C ATOM 272 CG LYS A 21 4.794 1.704 6.765 1.00 0.00 C ATOM 273 CD LYS A 21 5.182 1.111 8.109 1.00 0.00 C ATOM 274 CE LYS A 21 6.559 0.467 8.058 1.00 0.00 C ATOM 275 NZ LYS A 21 7.631 1.420 8.458 1.00 0.00 N ATOM 0 H LYS A 21 4.244 0.654 3.203 1.00 0.00 H new ATOM 0 HA LYS A 21 5.651 -0.461 5.557 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.232 1.331 5.353 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.320 0.159 6.653 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.694 1.939 6.197 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.261 2.642 6.921 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.173 1.892 8.869 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.442 0.368 8.407 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.579 -0.400 8.718 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.753 0.104 7.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.554 0.944 8.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.629 2.236 7.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.460 1.747 9.430 1.00 0.00 H new ATOM 289 N ILE A 22 4.340 -2.559 5.443 1.00 0.00 N ATOM 290 CA ILE A 22 3.661 -3.839 5.291 1.00 0.00 C ATOM 291 C ILE A 22 2.208 -3.748 5.742 1.00 0.00 C ATOM 292 O ILE A 22 1.924 -3.540 6.922 1.00 0.00 O ATOM 293 CB ILE A 22 4.367 -4.949 6.093 1.00 0.00 C ATOM 294 CG1 ILE A 22 3.693 -6.299 5.840 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.359 -4.617 7.578 1.00 0.00 C ATOM 296 CD1 ILE A 22 3.998 -6.881 4.477 1.00 0.00 C ATOM 0 H ILE A 22 5.149 -2.581 6.064 1.00 0.00 H new ATOM 0 HA ILE A 22 3.694 -4.090 4.231 1.00 0.00 H new ATOM 0 HB ILE A 22 5.403 -5.013 5.761 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.012 -7.005 6.607 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.614 -6.182 5.943 1.00 0.00 H new ATOM 0 HG21 ILE A 22 4.861 -5.411 8.131 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.880 -3.674 7.743 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.330 -4.528 7.925 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.487 -7.838 4.367 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.654 -6.195 3.703 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.073 -7.030 4.377 1.00 0.00 H new ATOM 308 N HIS A 23 1.289 -3.907 4.795 1.00 0.00 N ATOM 309 CA HIS A 23 -0.137 -3.845 5.095 1.00 0.00 C ATOM 310 C HIS A 23 -0.897 -4.938 4.351 1.00 0.00 C ATOM 311 O HIS A 23 -0.392 -5.516 3.388 1.00 0.00 O ATOM 312 CB HIS A 23 -0.699 -2.472 4.722 1.00 0.00 C ATOM 313 CG HIS A 23 -2.064 -2.212 5.281 1.00 0.00 C ATOM 314 ND1 HIS A 23 -2.430 -2.557 6.565 1.00 0.00 N ATOM 315 CD2 HIS A 23 -3.154 -1.636 4.722 1.00 0.00 C ATOM 316 CE1 HIS A 23 -3.687 -2.205 6.771 1.00 0.00 C ATOM 317 NE2 HIS A 23 -4.149 -1.643 5.669 1.00 0.00 N ATOM 0 H HIS A 23 1.506 -4.080 3.813 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.265 -4.003 6.166 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.017 -1.700 5.078 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -0.738 -2.387 3.636 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.228 -1.244 3.718 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.242 -2.352 7.686 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -5.091 -1.274 5.542 1.00 0.00 H new ATOM 325 N THR A 24 -2.116 -5.219 4.803 1.00 0.00 N ATOM 326 CA THR A 24 -2.944 -6.244 4.182 1.00 0.00 C ATOM 327 C THR A 24 -3.917 -5.632 3.179 1.00 0.00 C ATOM 328 O THR A 24 -4.410 -4.521 3.377 1.00 0.00 O ATOM 329 CB THR A 24 -3.742 -7.036 5.235 1.00 0.00 C ATOM 330 OG1 THR A 24 -2.860 -7.525 6.252 1.00 0.00 O ATOM 331 CG2 THR A 24 -4.478 -8.202 4.592 1.00 0.00 C ATOM 0 H THR A 24 -2.551 -4.750 5.598 1.00 0.00 H new ATOM 0 HA THR A 24 -2.269 -6.923 3.662 1.00 0.00 H new ATOM 0 HB THR A 24 -4.476 -6.366 5.682 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.375 -8.026 6.919 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.034 -8.746 5.355 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.170 -7.825 3.839 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.758 -8.871 4.121 1.00 0.00 H new ATOM 339 N TYR A 25 -4.188 -6.363 2.104 1.00 0.00 N ATOM 340 CA TYR A 25 -5.101 -5.891 1.070 1.00 0.00 C ATOM 341 C TYR A 25 -6.329 -6.790 0.975 1.00 0.00 C ATOM 342 O TYR A 25 -6.290 -7.957 1.363 1.00 0.00 O ATOM 343 CB TYR A 25 -4.388 -5.838 -0.283 1.00 0.00 C ATOM 344 CG TYR A 25 -3.013 -5.212 -0.219 1.00 0.00 C ATOM 345 CD1 TYR A 25 -1.967 -5.852 0.435 1.00 0.00 C ATOM 346 CD2 TYR A 25 -2.760 -3.981 -0.811 1.00 0.00 C ATOM 347 CE1 TYR A 25 -0.710 -5.284 0.497 1.00 0.00 C ATOM 348 CE2 TYR A 25 -1.505 -3.407 -0.756 1.00 0.00 C ATOM 349 CZ TYR A 25 -0.483 -4.062 -0.100 1.00 0.00 C ATOM 350 OH TYR A 25 0.768 -3.492 -0.042 1.00 0.00 O ATOM 0 H TYR A 25 -3.789 -7.285 1.926 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.429 -4.887 1.341 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.299 -6.850 -0.677 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.002 -5.275 -0.986 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.140 -6.810 0.903 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.558 -3.464 -1.323 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.091 -5.794 1.011 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.325 -2.451 -1.224 1.00 0.00 H new ATOM 0 HH TYR A 25 0.867 -2.845 -0.772 1.00 0.00 H new ATOM 360 N GLY A 26 -7.421 -6.237 0.454 1.00 0.00 N ATOM 361 CA GLY A 26 -8.646 -7.003 0.317 1.00 0.00 C ATOM 362 C GLY A 26 -8.930 -7.390 -1.121 1.00 0.00 C ATOM 363 O GLY A 26 -9.847 -8.164 -1.393 1.00 0.00 O ATOM 0 H GLY A 26 -7.479 -5.273 0.125 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.577 -7.904 0.926 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.481 -6.420 0.705 1.00 0.00 H new ATOM 367 N SER A 27 -8.141 -6.849 -2.044 1.00 0.00 N ATOM 368 CA SER A 27 -8.315 -7.138 -3.463 1.00 0.00 C ATOM 369 C SER A 27 -6.976 -7.455 -4.121 1.00 0.00 C ATOM 370 O SER A 27 -5.909 -7.095 -3.622 1.00 0.00 O ATOM 371 CB SER A 27 -8.976 -5.953 -4.169 1.00 0.00 C ATOM 372 OG SER A 27 -10.375 -5.939 -3.941 1.00 0.00 O ATOM 0 H SER A 27 -7.375 -6.208 -1.835 1.00 0.00 H new ATOM 0 HA SER A 27 -8.960 -8.012 -3.554 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.537 -5.022 -3.812 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.779 -6.008 -5.240 1.00 0.00 H new ATOM 0 HG SER A 27 -10.774 -5.171 -4.401 1.00 0.00 H new ATOM 378 N PRO A 28 -7.030 -8.145 -5.270 1.00 0.00 N ATOM 379 CA PRO A 28 -5.831 -8.526 -6.023 1.00 0.00 C ATOM 380 C PRO A 28 -5.144 -7.325 -6.663 1.00 0.00 C ATOM 381 O PRO A 28 -5.565 -6.843 -7.715 1.00 0.00 O ATOM 382 CB PRO A 28 -6.373 -9.469 -7.100 1.00 0.00 C ATOM 383 CG PRO A 28 -7.797 -9.065 -7.276 1.00 0.00 C ATOM 384 CD PRO A 28 -8.267 -8.607 -5.923 1.00 0.00 C ATOM 0 HA PRO A 28 -5.074 -8.979 -5.383 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.815 -9.369 -8.031 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.292 -10.511 -6.791 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.888 -8.266 -8.012 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.398 -9.900 -7.636 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.002 -7.806 -6.003 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -8.737 -9.417 -5.366 1.00 0.00 H new ATOM 392 N THR A 29 -4.082 -6.845 -6.023 1.00 0.00 N ATOM 393 CA THR A 29 -3.336 -5.700 -6.529 1.00 0.00 C ATOM 394 C THR A 29 -2.149 -6.148 -7.374 1.00 0.00 C ATOM 395 O THR A 29 -1.656 -7.267 -7.228 1.00 0.00 O ATOM 396 CB THR A 29 -2.828 -4.808 -5.381 1.00 0.00 C ATOM 397 OG1 THR A 29 -3.600 -5.044 -4.198 1.00 0.00 O ATOM 398 CG2 THR A 29 -2.910 -3.338 -5.761 1.00 0.00 C ATOM 0 H THR A 29 -3.719 -7.232 -5.152 1.00 0.00 H new ATOM 0 HA THR A 29 -4.023 -5.124 -7.149 1.00 0.00 H new ATOM 0 HB THR A 29 -1.785 -5.060 -5.190 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.150 -4.638 -3.428 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.546 -2.728 -4.935 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.298 -3.156 -6.644 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.946 -3.075 -5.977 1.00 0.00 H new ATOM 406 N PHE A 30 -1.693 -5.267 -8.259 1.00 0.00 N ATOM 407 CA PHE A 30 -0.562 -5.572 -9.128 1.00 0.00 C ATOM 408 C PHE A 30 0.611 -4.638 -8.843 1.00 0.00 C ATOM 409 O PHE A 30 0.474 -3.416 -8.898 1.00 0.00 O ATOM 410 CB PHE A 30 -0.975 -5.457 -10.597 1.00 0.00 C ATOM 411 CG PHE A 30 -1.714 -6.660 -11.108 1.00 0.00 C ATOM 412 CD1 PHE A 30 -1.026 -7.725 -11.668 1.00 0.00 C ATOM 413 CD2 PHE A 30 -3.095 -6.727 -11.029 1.00 0.00 C ATOM 414 CE1 PHE A 30 -1.703 -8.834 -12.140 1.00 0.00 C ATOM 415 CE2 PHE A 30 -3.777 -7.834 -11.498 1.00 0.00 C ATOM 416 CZ PHE A 30 -3.080 -8.888 -12.055 1.00 0.00 C ATOM 0 H PHE A 30 -2.089 -4.337 -8.393 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.246 -6.595 -8.925 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.603 -4.575 -10.721 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.084 -5.302 -11.206 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.051 -7.688 -11.736 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.645 -5.905 -10.596 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.155 -9.657 -12.575 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.854 -7.875 -11.429 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.611 -9.753 -12.424 1.00 0.00 H new ATOM 426 N CYS A 31 1.764 -5.223 -8.536 1.00 0.00 N ATOM 427 CA CYS A 31 2.961 -4.446 -8.241 1.00 0.00 C ATOM 428 C CYS A 31 3.119 -3.294 -9.229 1.00 0.00 C ATOM 429 O CYS A 31 2.546 -3.313 -10.319 1.00 0.00 O ATOM 430 CB CYS A 31 4.200 -5.343 -8.284 1.00 0.00 C ATOM 431 SG CYS A 31 5.745 -4.500 -7.811 1.00 0.00 S ATOM 0 H CYS A 31 1.894 -6.233 -8.485 1.00 0.00 H new ATOM 0 HA CYS A 31 2.856 -4.030 -7.239 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.044 -6.192 -7.619 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.311 -5.743 -9.292 1.00 0.00 H new ATOM 0 HG CYS A 31 6.586 -5.370 -7.335 1.00 0.00 H new ATOM 436 N ASP A 32 3.900 -2.292 -8.841 1.00 0.00 N ATOM 437 CA ASP A 32 4.136 -1.131 -9.692 1.00 0.00 C ATOM 438 C ASP A 32 5.537 -1.174 -10.294 1.00 0.00 C ATOM 439 O ASP A 32 5.767 -0.668 -11.393 1.00 0.00 O ATOM 440 CB ASP A 32 3.949 0.160 -8.894 1.00 0.00 C ATOM 441 CG ASP A 32 4.027 1.397 -9.767 1.00 0.00 C ATOM 442 OD1 ASP A 32 5.154 1.856 -10.047 1.00 0.00 O ATOM 443 OD2 ASP A 32 2.960 1.905 -10.171 1.00 0.00 O ATOM 0 H ASP A 32 4.381 -2.260 -7.942 1.00 0.00 H new ATOM 0 HA ASP A 32 3.410 -1.154 -10.505 1.00 0.00 H new ATOM 0 HB2 ASP A 32 2.983 0.135 -8.390 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.712 0.218 -8.118 1.00 0.00 H new ATOM 448 N HIS A 33 6.470 -1.781 -9.567 1.00 0.00 N ATOM 449 CA HIS A 33 7.849 -1.889 -10.029 1.00 0.00 C ATOM 450 C HIS A 33 7.974 -2.945 -11.123 1.00 0.00 C ATOM 451 O HIS A 33 8.281 -2.629 -12.273 1.00 0.00 O ATOM 452 CB HIS A 33 8.774 -2.235 -8.862 1.00 0.00 C ATOM 453 CG HIS A 33 10.227 -2.217 -9.224 1.00 0.00 C ATOM 454 ND1 HIS A 33 11.096 -1.232 -8.803 1.00 0.00 N ATOM 455 CD2 HIS A 33 10.964 -3.071 -9.972 1.00 0.00 C ATOM 456 CE1 HIS A 33 12.304 -1.481 -9.277 1.00 0.00 C ATOM 457 NE2 HIS A 33 12.251 -2.592 -9.989 1.00 0.00 N ATOM 0 H HIS A 33 6.296 -2.205 -8.656 1.00 0.00 H new ATOM 0 HA HIS A 33 8.144 -0.925 -10.443 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.601 -1.528 -8.050 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.514 -3.224 -8.484 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.606 -3.963 -10.464 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.185 -0.879 -9.111 1.00 0.00 H new ATOM 0 HE2 HIS A 33 13.038 -3.024 -10.473 1.00 0.00 H new ATOM 465 N CYS A 34 7.735 -4.200 -10.758 1.00 0.00 N ATOM 466 CA CYS A 34 7.821 -5.303 -11.707 1.00 0.00 C ATOM 467 C CYS A 34 6.521 -5.448 -12.492 1.00 0.00 C ATOM 468 O CYS A 34 6.536 -5.669 -13.703 1.00 0.00 O ATOM 469 CB CYS A 34 8.137 -6.609 -10.975 1.00 0.00 C ATOM 470 SG CYS A 34 6.799 -7.193 -9.886 1.00 0.00 S ATOM 0 H CYS A 34 7.480 -4.479 -9.810 1.00 0.00 H new ATOM 0 HA CYS A 34 8.626 -5.084 -12.409 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.355 -7.382 -11.712 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.040 -6.471 -10.381 1.00 0.00 H new ATOM 0 HG CYS A 34 6.492 -6.259 -9.036 1.00 0.00 H new ATOM 475 N GLY A 35 5.397 -5.323 -11.794 1.00 0.00 N ATOM 476 CA GLY A 35 4.104 -5.443 -12.441 1.00 0.00 C ATOM 477 C GLY A 35 3.614 -6.876 -12.498 1.00 0.00 C ATOM 478 O GLY A 35 3.414 -7.429 -13.579 1.00 0.00 O ATOM 0 H GLY A 35 5.359 -5.141 -10.791 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.375 -4.834 -11.905 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.170 -5.044 -13.453 1.00 0.00 H new ATOM 482 N SER A 36 3.423 -7.481 -11.330 1.00 0.00 N ATOM 483 CA SER A 36 2.959 -8.861 -11.250 1.00 0.00 C ATOM 484 C SER A 36 1.941 -9.029 -10.127 1.00 0.00 C ATOM 485 O SER A 36 2.148 -8.554 -9.010 1.00 0.00 O ATOM 486 CB SER A 36 4.142 -9.807 -11.027 1.00 0.00 C ATOM 487 OG SER A 36 4.963 -9.876 -12.180 1.00 0.00 O ATOM 0 H SER A 36 3.583 -7.037 -10.426 1.00 0.00 H new ATOM 0 HA SER A 36 2.476 -9.110 -12.195 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.731 -9.463 -10.177 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.774 -10.802 -10.778 1.00 0.00 H new ATOM 0 HG SER A 36 5.712 -10.485 -12.012 1.00 0.00 H new ATOM 493 N LEU A 37 0.840 -9.707 -10.431 1.00 0.00 N ATOM 494 CA LEU A 37 -0.212 -9.939 -9.448 1.00 0.00 C ATOM 495 C LEU A 37 0.380 -10.324 -8.096 1.00 0.00 C ATOM 496 O LEU A 37 1.293 -11.147 -8.019 1.00 0.00 O ATOM 497 CB LEU A 37 -1.159 -11.037 -9.935 1.00 0.00 C ATOM 498 CG LEU A 37 -2.481 -11.168 -9.177 1.00 0.00 C ATOM 499 CD1 LEU A 37 -2.255 -11.811 -7.817 1.00 0.00 C ATOM 500 CD2 LEU A 37 -3.144 -9.807 -9.022 1.00 0.00 C ATOM 0 H LEU A 37 0.653 -10.106 -11.351 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.772 -9.012 -9.327 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.382 -10.856 -10.986 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.635 -11.991 -9.880 1.00 0.00 H new ATOM 0 HG LEU A 37 -3.146 -11.810 -9.754 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.207 -11.896 -7.292 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -1.824 -12.803 -7.951 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.572 -11.195 -7.232 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.083 -9.919 -8.480 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.483 -9.141 -8.467 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.342 -9.384 -10.007 1.00 0.00 H new ATOM 512 N LEU A 38 -0.146 -9.725 -7.034 1.00 0.00 N ATOM 513 CA LEU A 38 0.329 -10.007 -5.683 1.00 0.00 C ATOM 514 C LEU A 38 -0.422 -11.188 -5.078 1.00 0.00 C ATOM 515 O LEU A 38 -1.645 -11.154 -4.939 1.00 0.00 O ATOM 516 CB LEU A 38 0.163 -8.773 -4.795 1.00 0.00 C ATOM 517 CG LEU A 38 0.923 -7.521 -5.236 1.00 0.00 C ATOM 518 CD1 LEU A 38 0.522 -6.326 -4.386 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.425 -7.754 -5.158 1.00 0.00 C ATOM 0 H LEU A 38 -0.901 -9.041 -7.081 1.00 0.00 H new ATOM 0 HA LEU A 38 1.387 -10.264 -5.742 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.898 -8.529 -4.741 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.483 -9.031 -3.785 1.00 0.00 H new ATOM 0 HG LEU A 38 0.662 -7.307 -6.272 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.073 -5.445 -4.714 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.548 -6.146 -4.493 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.753 -6.529 -3.340 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.950 -6.853 -5.475 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.703 -7.994 -4.132 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.699 -8.583 -5.811 1.00 0.00 H new ATOM 531 N TYR A 39 0.318 -12.231 -4.716 1.00 0.00 N ATOM 532 CA TYR A 39 -0.277 -13.423 -4.125 1.00 0.00 C ATOM 533 C TYR A 39 -0.148 -13.400 -2.605 1.00 0.00 C ATOM 534 O TYR A 39 0.769 -12.788 -2.058 1.00 0.00 O ATOM 535 CB TYR A 39 0.386 -14.682 -4.686 1.00 0.00 C ATOM 536 CG TYR A 39 -0.168 -15.113 -6.025 1.00 0.00 C ATOM 537 CD1 TYR A 39 0.323 -14.575 -7.208 1.00 0.00 C ATOM 538 CD2 TYR A 39 -1.183 -16.059 -6.107 1.00 0.00 C ATOM 539 CE1 TYR A 39 -0.181 -14.966 -8.434 1.00 0.00 C ATOM 540 CE2 TYR A 39 -1.692 -16.456 -7.328 1.00 0.00 C ATOM 541 CZ TYR A 39 -1.188 -15.907 -8.488 1.00 0.00 C ATOM 542 OH TYR A 39 -1.692 -16.299 -9.707 1.00 0.00 O ATOM 0 H TYR A 39 1.332 -12.274 -4.822 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.336 -13.434 -4.381 1.00 0.00 H new ATOM 0 HB2 TYR A 39 1.457 -14.505 -4.785 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.262 -15.496 -3.972 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.112 -13.839 -7.169 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -1.580 -16.491 -5.200 1.00 0.00 H new ATOM 0 HE1 TYR A 39 0.211 -14.537 -9.344 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.481 -17.193 -7.374 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.395 -16.969 -9.571 1.00 0.00 H new ATOM 552 N GLY A 40 -1.073 -14.074 -1.928 1.00 0.00 N ATOM 553 CA GLY A 40 -1.045 -14.120 -0.478 1.00 0.00 C ATOM 554 C GLY A 40 -2.308 -13.559 0.144 1.00 0.00 C ATOM 555 O GLY A 40 -3.068 -12.844 -0.512 1.00 0.00 O ATOM 0 H GLY A 40 -1.841 -14.589 -2.358 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.911 -15.152 -0.153 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.184 -13.557 -0.116 1.00 0.00 H new ATOM 559 N LEU A 41 -2.536 -13.883 1.412 1.00 0.00 N ATOM 560 CA LEU A 41 -3.717 -13.408 2.123 1.00 0.00 C ATOM 561 C LEU A 41 -3.363 -12.258 3.061 1.00 0.00 C ATOM 562 O LEU A 41 -4.056 -11.241 3.102 1.00 0.00 O ATOM 563 CB LEU A 41 -4.353 -14.551 2.916 1.00 0.00 C ATOM 564 CG LEU A 41 -5.830 -14.379 3.275 1.00 0.00 C ATOM 565 CD1 LEU A 41 -6.077 -13.005 3.877 1.00 0.00 C ATOM 566 CD2 LEU A 41 -6.704 -14.591 2.047 1.00 0.00 C ATOM 0 H LEU A 41 -1.918 -14.473 1.969 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.432 -13.043 1.386 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.244 -15.470 2.340 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.789 -14.684 3.839 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.094 -15.131 4.019 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -7.133 -12.901 4.126 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.478 -12.891 4.781 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.797 -12.236 3.157 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -7.752 -14.465 2.320 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.438 -13.862 1.281 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.549 -15.598 1.659 1.00 0.00 H new ATOM 578 N ILE A 42 -2.279 -12.426 3.811 1.00 0.00 N ATOM 579 CA ILE A 42 -1.831 -11.401 4.746 1.00 0.00 C ATOM 580 C ILE A 42 -0.414 -10.942 4.420 1.00 0.00 C ATOM 581 O ILE A 42 0.435 -11.743 4.028 1.00 0.00 O ATOM 582 CB ILE A 42 -1.872 -11.908 6.199 1.00 0.00 C ATOM 583 CG1 ILE A 42 -1.422 -10.806 7.160 1.00 0.00 C ATOM 584 CG2 ILE A 42 -0.998 -13.144 6.355 1.00 0.00 C ATOM 585 CD1 ILE A 42 -1.751 -11.094 8.608 1.00 0.00 C ATOM 0 H ILE A 42 -1.695 -13.262 3.789 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.516 -10.559 4.644 1.00 0.00 H new ATOM 0 HB ILE A 42 -2.899 -12.180 6.444 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.345 -10.667 7.061 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -1.893 -9.867 6.869 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -1.038 -13.490 7.388 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -1.360 -13.932 5.694 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.031 -12.897 6.095 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.403 -10.270 9.231 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.830 -11.204 8.721 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.258 -12.016 8.917 1.00 0.00 H new ATOM 597 N HIS A 43 -0.165 -9.647 4.586 1.00 0.00 N ATOM 598 CA HIS A 43 1.151 -9.080 4.311 1.00 0.00 C ATOM 599 C HIS A 43 1.625 -9.459 2.912 1.00 0.00 C ATOM 600 O HIS A 43 2.794 -9.786 2.710 1.00 0.00 O ATOM 601 CB HIS A 43 2.163 -9.559 5.352 1.00 0.00 C ATOM 602 CG HIS A 43 1.738 -9.299 6.765 1.00 0.00 C ATOM 603 ND1 HIS A 43 1.851 -10.237 7.769 1.00 0.00 N ATOM 604 CD2 HIS A 43 1.198 -8.199 7.339 1.00 0.00 C ATOM 605 CE1 HIS A 43 1.398 -9.726 8.900 1.00 0.00 C ATOM 606 NE2 HIS A 43 0.996 -8.490 8.666 1.00 0.00 N ATOM 0 H HIS A 43 -0.857 -8.971 4.909 1.00 0.00 H new ATOM 0 HA HIS A 43 1.070 -7.994 4.366 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.327 -10.629 5.222 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.118 -9.066 5.172 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.969 -7.266 6.846 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.363 -10.233 9.853 1.00 0.00 H new ATOM 0 HE2 HIS A 43 0.600 -7.855 9.358 1.00 0.00 H new ATOM 614 N GLN A 44 0.709 -9.414 1.950 1.00 0.00 N ATOM 615 CA GLN A 44 1.034 -9.755 0.569 1.00 0.00 C ATOM 616 C GLN A 44 2.204 -8.918 0.063 1.00 0.00 C ATOM 617 O GLN A 44 3.195 -9.453 -0.432 1.00 0.00 O ATOM 618 CB GLN A 44 -0.185 -9.546 -0.330 1.00 0.00 C ATOM 619 CG GLN A 44 -1.311 -10.534 -0.069 1.00 0.00 C ATOM 620 CD GLN A 44 -2.291 -10.038 0.975 1.00 0.00 C ATOM 621 OE1 GLN A 44 -1.962 -9.944 2.158 1.00 0.00 O ATOM 622 NE2 GLN A 44 -3.506 -9.719 0.543 1.00 0.00 N ATOM 0 H GLN A 44 -0.263 -9.145 2.101 1.00 0.00 H new ATOM 0 HA GLN A 44 1.323 -10.806 0.539 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -0.562 -8.533 -0.188 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.124 -9.628 -1.372 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.844 -10.726 -1.000 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -0.888 -11.484 0.258 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.736 -9.812 -0.446 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.209 -9.381 1.201 1.00 0.00 H new ATOM 631 N GLY A 45 2.082 -7.600 0.191 1.00 0.00 N ATOM 632 CA GLY A 45 3.136 -6.710 -0.258 1.00 0.00 C ATOM 633 C GLY A 45 3.279 -5.487 0.625 1.00 0.00 C ATOM 634 O GLY A 45 2.990 -5.539 1.820 1.00 0.00 O ATOM 0 H GLY A 45 1.272 -7.133 0.598 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.081 -7.252 -0.277 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.929 -6.394 -1.280 1.00 0.00 H new ATOM 638 N MET A 46 3.727 -4.383 0.037 1.00 0.00 N ATOM 639 CA MET A 46 3.908 -3.141 0.780 1.00 0.00 C ATOM 640 C MET A 46 3.279 -1.966 0.038 1.00 0.00 C ATOM 641 O MET A 46 3.156 -1.987 -1.187 1.00 0.00 O ATOM 642 CB MET A 46 5.396 -2.873 1.014 1.00 0.00 C ATOM 643 CG MET A 46 6.203 -4.130 1.296 1.00 0.00 C ATOM 644 SD MET A 46 7.705 -3.796 2.236 1.00 0.00 S ATOM 645 CE MET A 46 7.015 -3.133 3.750 1.00 0.00 C ATOM 0 H MET A 46 3.971 -4.323 -0.951 1.00 0.00 H new ATOM 0 HA MET A 46 3.410 -3.248 1.743 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.809 -2.375 0.137 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.505 -2.185 1.852 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.584 -4.838 1.847 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.468 -4.606 0.352 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.746 -3.225 4.554 1.00 0.00 H new ATOM 0 HE2 MET A 46 6.764 -2.082 3.606 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.115 -3.688 4.013 1.00 0.00 H new ATOM 655 N LYS A 47 2.880 -0.944 0.787 1.00 0.00 N ATOM 656 CA LYS A 47 2.264 0.240 0.201 1.00 0.00 C ATOM 657 C LYS A 47 2.790 1.511 0.861 1.00 0.00 C ATOM 658 O LYS A 47 2.800 1.628 2.087 1.00 0.00 O ATOM 659 CB LYS A 47 0.742 0.172 0.343 1.00 0.00 C ATOM 660 CG LYS A 47 0.025 1.401 -0.188 1.00 0.00 C ATOM 661 CD LYS A 47 -1.260 1.671 0.576 1.00 0.00 C ATOM 662 CE LYS A 47 -2.379 0.743 0.128 1.00 0.00 C ATOM 663 NZ LYS A 47 -2.389 -0.529 0.903 1.00 0.00 N ATOM 0 H LYS A 47 2.972 -0.912 1.802 1.00 0.00 H new ATOM 0 HA LYS A 47 2.523 0.267 -0.857 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.375 -0.708 -0.185 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.489 0.041 1.395 1.00 0.00 H new ATOM 0 HG2 LYS A 47 0.682 2.267 -0.114 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -0.202 1.263 -1.245 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -1.084 1.542 1.644 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -1.563 2.707 0.426 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -3.338 1.247 0.246 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.264 0.521 -0.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -2.141 -1.320 0.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.696 -0.470 1.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.337 -0.686 1.300 1.00 0.00 H new ATOM 677 N CYS A 48 3.227 2.461 0.041 1.00 0.00 N ATOM 678 CA CYS A 48 3.753 3.724 0.545 1.00 0.00 C ATOM 679 C CYS A 48 2.673 4.507 1.286 1.00 0.00 C ATOM 680 O CYS A 48 1.485 4.203 1.175 1.00 0.00 O ATOM 681 CB CYS A 48 4.308 4.564 -0.607 1.00 0.00 C ATOM 682 SG CYS A 48 5.539 5.806 -0.095 1.00 0.00 S ATOM 0 H CYS A 48 3.227 2.380 -0.976 1.00 0.00 H new ATOM 0 HA CYS A 48 4.558 3.500 1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.762 3.899 -1.342 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.481 5.071 -1.104 1.00 0.00 H new ATOM 0 HG CYS A 48 6.591 5.712 -0.853 1.00 0.00 H new ATOM 687 N ASP A 49 3.095 5.516 2.040 1.00 0.00 N ATOM 688 CA ASP A 49 2.164 6.344 2.799 1.00 0.00 C ATOM 689 C ASP A 49 1.877 7.650 2.065 1.00 0.00 C ATOM 690 O ASP A 49 0.872 8.313 2.325 1.00 0.00 O ATOM 691 CB ASP A 49 2.728 6.639 4.190 1.00 0.00 C ATOM 692 CG ASP A 49 1.727 7.345 5.082 1.00 0.00 C ATOM 693 OD1 ASP A 49 0.548 6.933 5.093 1.00 0.00 O ATOM 694 OD2 ASP A 49 2.122 8.310 5.770 1.00 0.00 O ATOM 0 H ASP A 49 4.075 5.780 2.142 1.00 0.00 H new ATOM 0 HA ASP A 49 1.229 5.794 2.904 1.00 0.00 H new ATOM 0 HB2 ASP A 49 3.034 5.705 4.661 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.622 7.255 4.093 1.00 0.00 H new ATOM 699 N THR A 50 2.767 8.016 1.148 1.00 0.00 N ATOM 700 CA THR A 50 2.611 9.243 0.378 1.00 0.00 C ATOM 701 C THR A 50 2.231 8.942 -1.067 1.00 0.00 C ATOM 702 O THR A 50 1.283 9.515 -1.604 1.00 0.00 O ATOM 703 CB THR A 50 3.901 10.084 0.393 1.00 0.00 C ATOM 704 OG1 THR A 50 3.710 11.289 -0.357 1.00 0.00 O ATOM 705 CG2 THR A 50 5.066 9.298 -0.189 1.00 0.00 C ATOM 0 H THR A 50 3.604 7.479 0.921 1.00 0.00 H new ATOM 0 HA THR A 50 1.810 9.812 0.850 1.00 0.00 H new ATOM 0 HB THR A 50 4.133 10.334 1.428 1.00 0.00 H new ATOM 0 HG1 THR A 50 4.535 11.818 -0.341 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.966 9.912 -0.168 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.228 8.397 0.402 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.840 9.021 -1.219 1.00 0.00 H new ATOM 713 N CYS A 51 2.977 8.038 -1.694 1.00 0.00 N ATOM 714 CA CYS A 51 2.719 7.659 -3.078 1.00 0.00 C ATOM 715 C CYS A 51 1.866 6.396 -3.146 1.00 0.00 C ATOM 716 O CYS A 51 1.468 5.961 -4.227 1.00 0.00 O ATOM 717 CB CYS A 51 4.038 7.438 -3.822 1.00 0.00 C ATOM 718 SG CYS A 51 4.768 5.788 -3.566 1.00 0.00 S ATOM 0 H CYS A 51 3.766 7.554 -1.265 1.00 0.00 H new ATOM 0 HA CYS A 51 2.172 8.472 -3.556 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.871 7.588 -4.889 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.755 8.194 -3.502 1.00 0.00 H new ATOM 0 HG CYS A 51 5.258 5.712 -2.364 1.00 0.00 H new ATOM 723 N ASP A 52 1.588 5.813 -1.985 1.00 0.00 N ATOM 724 CA ASP A 52 0.781 4.601 -1.912 1.00 0.00 C ATOM 725 C ASP A 52 1.001 3.726 -3.142 1.00 0.00 C ATOM 726 O ASP A 52 0.050 3.359 -3.833 1.00 0.00 O ATOM 727 CB ASP A 52 -0.701 4.957 -1.782 1.00 0.00 C ATOM 728 CG ASP A 52 -1.195 5.810 -2.934 1.00 0.00 C ATOM 729 OD1 ASP A 52 -1.586 5.237 -3.972 1.00 0.00 O ATOM 730 OD2 ASP A 52 -1.190 7.051 -2.796 1.00 0.00 O ATOM 0 H ASP A 52 1.910 6.160 -1.082 1.00 0.00 H new ATOM 0 HA ASP A 52 1.091 4.040 -1.030 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.289 4.040 -1.734 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.863 5.489 -0.844 1.00 0.00 H new ATOM 735 N MET A 53 2.260 3.398 -3.411 1.00 0.00 N ATOM 736 CA MET A 53 2.604 2.566 -4.559 1.00 0.00 C ATOM 737 C MET A 53 2.728 1.102 -4.151 1.00 0.00 C ATOM 738 O MET A 53 3.598 0.739 -3.361 1.00 0.00 O ATOM 739 CB MET A 53 3.914 3.045 -5.188 1.00 0.00 C ATOM 740 CG MET A 53 4.217 2.397 -6.529 1.00 0.00 C ATOM 741 SD MET A 53 5.662 3.111 -7.336 1.00 0.00 S ATOM 742 CE MET A 53 6.909 1.888 -6.941 1.00 0.00 C ATOM 0 H MET A 53 3.059 3.695 -2.851 1.00 0.00 H new ATOM 0 HA MET A 53 1.803 2.654 -5.293 1.00 0.00 H new ATOM 0 HB2 MET A 53 3.871 4.126 -5.318 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.734 2.839 -4.500 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.378 1.329 -6.384 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.351 2.503 -7.183 1.00 0.00 H new ATOM 0 HE1 MET A 53 7.886 2.247 -7.264 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.923 1.717 -5.865 1.00 0.00 H new ATOM 0 HE3 MET A 53 6.678 0.954 -7.454 1.00 0.00 H new ATOM 752 N ASN A 54 1.851 0.264 -4.696 1.00 0.00 N ATOM 753 CA ASN A 54 1.862 -1.161 -4.388 1.00 0.00 C ATOM 754 C ASN A 54 3.103 -1.833 -4.968 1.00 0.00 C ATOM 755 O ASN A 54 3.367 -1.745 -6.167 1.00 0.00 O ATOM 756 CB ASN A 54 0.601 -1.832 -4.936 1.00 0.00 C ATOM 757 CG ASN A 54 -0.665 -1.288 -4.303 1.00 0.00 C ATOM 758 OD1 ASN A 54 -1.205 -1.875 -3.365 1.00 0.00 O ATOM 759 ND2 ASN A 54 -1.145 -0.161 -4.816 1.00 0.00 N ATOM 0 H ASN A 54 1.124 0.548 -5.353 1.00 0.00 H new ATOM 0 HA ASN A 54 1.883 -1.273 -3.304 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.555 -1.687 -6.015 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.659 -2.906 -4.761 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -1.995 0.253 -4.432 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -0.664 0.291 -5.594 1.00 0.00 H new ATOM 766 N VAL A 55 3.862 -2.506 -4.108 1.00 0.00 N ATOM 767 CA VAL A 55 5.074 -3.195 -4.535 1.00 0.00 C ATOM 768 C VAL A 55 5.392 -4.368 -3.614 1.00 0.00 C ATOM 769 O VAL A 55 4.986 -4.387 -2.452 1.00 0.00 O ATOM 770 CB VAL A 55 6.281 -2.239 -4.566 1.00 0.00 C ATOM 771 CG1 VAL A 55 6.073 -1.149 -5.606 1.00 0.00 C ATOM 772 CG2 VAL A 55 6.519 -1.637 -3.190 1.00 0.00 C ATOM 0 H VAL A 55 3.659 -2.588 -3.112 1.00 0.00 H new ATOM 0 HA VAL A 55 4.889 -3.567 -5.543 1.00 0.00 H new ATOM 0 HB VAL A 55 7.167 -2.809 -4.846 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.936 -0.483 -5.613 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.956 -1.603 -6.590 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.177 -0.579 -5.361 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.376 -0.964 -3.230 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.635 -1.081 -2.878 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.717 -2.434 -2.473 1.00 0.00 H new ATOM 782 N HIS A 56 6.121 -5.346 -4.142 1.00 0.00 N ATOM 783 CA HIS A 56 6.496 -6.524 -3.367 1.00 0.00 C ATOM 784 C HIS A 56 7.454 -6.151 -2.240 1.00 0.00 C ATOM 785 O HIS A 56 8.065 -5.082 -2.259 1.00 0.00 O ATOM 786 CB HIS A 56 7.140 -7.573 -4.274 1.00 0.00 C ATOM 787 CG HIS A 56 6.189 -8.176 -5.261 1.00 0.00 C ATOM 788 ND1 HIS A 56 6.152 -7.811 -6.590 1.00 0.00 N ATOM 789 CD2 HIS A 56 5.237 -9.126 -5.107 1.00 0.00 C ATOM 790 CE1 HIS A 56 5.218 -8.509 -7.211 1.00 0.00 C ATOM 791 NE2 HIS A 56 4.648 -9.315 -6.333 1.00 0.00 N ATOM 0 H HIS A 56 6.464 -5.346 -5.103 1.00 0.00 H new ATOM 0 HA HIS A 56 5.591 -6.942 -2.926 1.00 0.00 H new ATOM 0 HB2 HIS A 56 7.969 -7.115 -4.814 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.561 -8.366 -3.656 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.987 -9.640 -4.190 1.00 0.00 H new ATOM 0 HE1 HIS A 56 4.964 -8.434 -8.258 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.893 -9.971 -6.533 1.00 0.00 H new ATOM 799 N LYS A 57 7.580 -7.038 -1.259 1.00 0.00 N ATOM 800 CA LYS A 57 8.463 -6.803 -0.123 1.00 0.00 C ATOM 801 C LYS A 57 9.922 -6.770 -0.567 1.00 0.00 C ATOM 802 O LYS A 57 10.751 -6.098 0.046 1.00 0.00 O ATOM 803 CB LYS A 57 8.266 -7.890 0.936 1.00 0.00 C ATOM 804 CG LYS A 57 7.113 -7.612 1.885 1.00 0.00 C ATOM 805 CD LYS A 57 7.119 -8.570 3.064 1.00 0.00 C ATOM 806 CE LYS A 57 8.041 -8.085 4.172 1.00 0.00 C ATOM 807 NZ LYS A 57 9.437 -8.566 3.982 1.00 0.00 N ATOM 0 H LYS A 57 7.081 -7.927 -1.228 1.00 0.00 H new ATOM 0 HA LYS A 57 8.210 -5.834 0.308 1.00 0.00 H new ATOM 0 HB2 LYS A 57 8.094 -8.844 0.438 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.184 -7.993 1.514 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.178 -6.586 2.248 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.169 -7.700 1.348 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.106 -8.677 3.453 1.00 0.00 H new ATOM 0 HD3 LYS A 57 7.438 -9.557 2.730 1.00 0.00 H new ATOM 0 HE2 LYS A 57 8.033 -6.995 4.200 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.665 -8.432 5.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 9.779 -8.995 4.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 9.460 -9.275 3.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 10.049 -7.764 3.727 1.00 0.00 H new ATOM 821 N GLN A 58 10.228 -7.498 -1.636 1.00 0.00 N ATOM 822 CA GLN A 58 11.587 -7.550 -2.161 1.00 0.00 C ATOM 823 C GLN A 58 11.797 -6.487 -3.234 1.00 0.00 C ATOM 824 O GLN A 58 12.929 -6.099 -3.526 1.00 0.00 O ATOM 825 CB GLN A 58 11.881 -8.937 -2.736 1.00 0.00 C ATOM 826 CG GLN A 58 11.210 -9.196 -4.075 1.00 0.00 C ATOM 827 CD GLN A 58 11.825 -10.363 -4.821 1.00 0.00 C ATOM 828 OE1 GLN A 58 12.992 -10.321 -5.210 1.00 0.00 O ATOM 829 NE2 GLN A 58 11.041 -11.416 -5.024 1.00 0.00 N ATOM 0 H GLN A 58 9.553 -8.060 -2.155 1.00 0.00 H new ATOM 0 HA GLN A 58 12.275 -7.351 -1.339 1.00 0.00 H new ATOM 0 HB2 GLN A 58 12.959 -9.052 -2.851 1.00 0.00 H new ATOM 0 HB3 GLN A 58 11.554 -9.694 -2.023 1.00 0.00 H new ATOM 0 HG2 GLN A 58 10.150 -9.391 -3.914 1.00 0.00 H new ATOM 0 HG3 GLN A 58 11.279 -8.299 -4.691 1.00 0.00 H new ATOM 0 HE21 GLN A 58 10.079 -11.409 -4.684 1.00 0.00 H new ATOM 0 HE22 GLN A 58 11.401 -12.232 -5.519 1.00 0.00 H new ATOM 838 N CYS A 59 10.700 -6.019 -3.819 1.00 0.00 N ATOM 839 CA CYS A 59 10.763 -5.001 -4.861 1.00 0.00 C ATOM 840 C CYS A 59 11.143 -3.645 -4.274 1.00 0.00 C ATOM 841 O CYS A 59 11.704 -2.793 -4.963 1.00 0.00 O ATOM 842 CB CYS A 59 9.418 -4.897 -5.584 1.00 0.00 C ATOM 843 SG CYS A 59 9.270 -5.985 -7.037 1.00 0.00 S ATOM 0 H CYS A 59 9.756 -6.329 -3.589 1.00 0.00 H new ATOM 0 HA CYS A 59 11.531 -5.296 -5.576 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.620 -5.137 -4.881 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.266 -3.865 -5.899 1.00 0.00 H new ATOM 0 HG CYS A 59 8.184 -6.693 -6.940 1.00 0.00 H new ATOM 848 N VAL A 60 10.834 -3.452 -2.995 1.00 0.00 N ATOM 849 CA VAL A 60 11.144 -2.201 -2.314 1.00 0.00 C ATOM 850 C VAL A 60 12.643 -1.919 -2.337 1.00 0.00 C ATOM 851 O VAL A 60 13.071 -0.772 -2.207 1.00 0.00 O ATOM 852 CB VAL A 60 10.659 -2.222 -0.852 1.00 0.00 C ATOM 853 CG1 VAL A 60 9.188 -2.600 -0.783 1.00 0.00 C ATOM 854 CG2 VAL A 60 11.504 -3.180 -0.025 1.00 0.00 C ATOM 0 H VAL A 60 10.369 -4.146 -2.410 1.00 0.00 H new ATOM 0 HA VAL A 60 10.620 -1.410 -2.851 1.00 0.00 H new ATOM 0 HB VAL A 60 10.772 -1.221 -0.435 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.863 -2.610 0.257 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.599 -1.872 -1.340 1.00 0.00 H new ATOM 0 HG13 VAL A 60 9.046 -3.590 -1.217 1.00 0.00 H new ATOM 0 HG21 VAL A 60 11.148 -3.183 1.005 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.425 -4.185 -0.439 1.00 0.00 H new ATOM 0 HG23 VAL A 60 12.545 -2.859 -0.048 1.00 0.00 H new ATOM 864 N ILE A 61 13.434 -2.973 -2.503 1.00 0.00 N ATOM 865 CA ILE A 61 14.885 -2.839 -2.545 1.00 0.00 C ATOM 866 C ILE A 61 15.353 -2.345 -3.910 1.00 0.00 C ATOM 867 O ILE A 61 16.447 -1.798 -4.042 1.00 0.00 O ATOM 868 CB ILE A 61 15.584 -4.175 -2.228 1.00 0.00 C ATOM 869 CG1 ILE A 61 17.065 -3.941 -1.924 1.00 0.00 C ATOM 870 CG2 ILE A 61 15.421 -5.146 -3.388 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.740 -5.123 -1.264 1.00 0.00 C ATOM 0 H ILE A 61 13.095 -3.929 -2.611 1.00 0.00 H new ATOM 0 HA ILE A 61 15.156 -2.107 -1.784 1.00 0.00 H new ATOM 0 HB ILE A 61 15.117 -4.613 -1.346 1.00 0.00 H new ATOM 0 HG12 ILE A 61 17.586 -3.707 -2.853 1.00 0.00 H new ATOM 0 HG13 ILE A 61 17.161 -3.070 -1.276 1.00 0.00 H new ATOM 0 HG21 ILE A 61 15.920 -6.085 -3.149 1.00 0.00 H new ATOM 0 HG22 ILE A 61 14.361 -5.332 -3.561 1.00 0.00 H new ATOM 0 HG23 ILE A 61 15.865 -4.717 -4.286 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.788 -4.886 -1.078 1.00 0.00 H new ATOM 0 HD12 ILE A 61 17.244 -5.344 -0.319 1.00 0.00 H new ATOM 0 HD13 ILE A 61 17.675 -5.992 -1.919 1.00 0.00 H new ATOM 883 N ASN A 62 14.515 -2.541 -4.923 1.00 0.00 N ATOM 884 CA ASN A 62 14.842 -2.115 -6.279 1.00 0.00 C ATOM 885 C ASN A 62 14.174 -0.783 -6.606 1.00 0.00 C ATOM 886 O ASN A 62 14.640 -0.038 -7.468 1.00 0.00 O ATOM 887 CB ASN A 62 14.406 -3.178 -7.289 1.00 0.00 C ATOM 888 CG ASN A 62 15.253 -4.433 -7.210 1.00 0.00 C ATOM 889 OD1 ASN A 62 14.837 -5.376 -6.373 1.00 0.00 O flip ATOM 890 ND2 ASN A 62 16.270 -4.553 -7.893 1.00 0.00 N flip ATOM 0 H ASN A 62 13.605 -2.992 -4.831 1.00 0.00 H new ATOM 0 HA ASN A 62 15.922 -1.985 -6.342 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.362 -3.436 -7.113 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.467 -2.765 -8.296 1.00 0.00 H new ATOM 0 HD21 ASN A 62 16.553 -3.802 -8.523 1.00 0.00 H new ATOM 0 HD22 ASN A 62 16.830 -5.403 -7.829 1.00 0.00 H new ATOM 897 N VAL A 63 13.080 -0.488 -5.910 1.00 0.00 N ATOM 898 CA VAL A 63 12.349 0.755 -6.124 1.00 0.00 C ATOM 899 C VAL A 63 13.222 1.966 -5.817 1.00 0.00 C ATOM 900 O VAL A 63 13.830 2.070 -4.752 1.00 0.00 O ATOM 901 CB VAL A 63 11.080 0.817 -5.254 1.00 0.00 C ATOM 902 CG1 VAL A 63 10.612 2.255 -5.093 1.00 0.00 C ATOM 903 CG2 VAL A 63 9.980 -0.046 -5.854 1.00 0.00 C ATOM 0 H VAL A 63 12.681 -1.094 -5.193 1.00 0.00 H new ATOM 0 HA VAL A 63 12.061 0.776 -7.175 1.00 0.00 H new ATOM 0 HB VAL A 63 11.319 0.425 -4.265 1.00 0.00 H new ATOM 0 HG11 VAL A 63 9.714 2.278 -4.475 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.397 2.842 -4.615 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.389 2.677 -6.073 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.091 0.010 -5.226 1.00 0.00 H new ATOM 0 HG22 VAL A 63 9.741 0.313 -6.855 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.319 -1.080 -5.911 1.00 0.00 H new ATOM 913 N PRO A 64 13.288 2.906 -6.772 1.00 0.00 N ATOM 914 CA PRO A 64 14.084 4.128 -6.627 1.00 0.00 C ATOM 915 C PRO A 64 13.497 5.082 -5.591 1.00 0.00 C ATOM 916 O PRO A 64 12.341 5.492 -5.696 1.00 0.00 O ATOM 917 CB PRO A 64 14.030 4.755 -8.022 1.00 0.00 C ATOM 918 CG PRO A 64 12.771 4.232 -8.624 1.00 0.00 C ATOM 919 CD PRO A 64 12.590 2.847 -8.067 1.00 0.00 C ATOM 0 HA PRO A 64 15.095 3.917 -6.279 1.00 0.00 H new ATOM 0 HB2 PRO A 64 14.020 5.844 -7.967 1.00 0.00 H new ATOM 0 HB3 PRO A 64 14.899 4.474 -8.616 1.00 0.00 H new ATOM 0 HG2 PRO A 64 11.923 4.869 -8.370 1.00 0.00 H new ATOM 0 HG3 PRO A 64 12.838 4.209 -9.712 1.00 0.00 H new ATOM 0 HD2 PRO A 64 11.536 2.598 -7.944 1.00 0.00 H new ATOM 0 HD3 PRO A 64 13.022 2.091 -8.722 1.00 0.00 H new ATOM 927 N SER A 65 14.301 5.431 -4.592 1.00 0.00 N ATOM 928 CA SER A 65 13.860 6.334 -3.536 1.00 0.00 C ATOM 929 C SER A 65 12.960 7.430 -4.099 1.00 0.00 C ATOM 930 O SER A 65 12.087 7.951 -3.403 1.00 0.00 O ATOM 931 CB SER A 65 15.067 6.960 -2.834 1.00 0.00 C ATOM 932 OG SER A 65 15.861 7.698 -3.747 1.00 0.00 O ATOM 0 H SER A 65 15.261 5.102 -4.492 1.00 0.00 H new ATOM 0 HA SER A 65 13.288 5.754 -2.812 1.00 0.00 H new ATOM 0 HB2 SER A 65 14.726 7.615 -2.032 1.00 0.00 H new ATOM 0 HB3 SER A 65 15.670 6.178 -2.373 1.00 0.00 H new ATOM 0 HG SER A 65 16.625 8.089 -3.274 1.00 0.00 H new ATOM 938 N LEU A 66 13.179 7.775 -5.363 1.00 0.00 N ATOM 939 CA LEU A 66 12.388 8.809 -6.021 1.00 0.00 C ATOM 940 C LEU A 66 10.917 8.700 -5.633 1.00 0.00 C ATOM 941 O LEU A 66 10.158 7.942 -6.238 1.00 0.00 O ATOM 942 CB LEU A 66 12.535 8.701 -7.540 1.00 0.00 C ATOM 943 CG LEU A 66 13.851 9.216 -8.125 1.00 0.00 C ATOM 944 CD1 LEU A 66 13.861 10.736 -8.162 1.00 0.00 C ATOM 945 CD2 LEU A 66 15.033 8.693 -7.321 1.00 0.00 C ATOM 0 H LEU A 66 13.897 7.354 -5.952 1.00 0.00 H new ATOM 0 HA LEU A 66 12.760 9.780 -5.693 1.00 0.00 H new ATOM 0 HB2 LEU A 66 12.420 7.655 -7.823 1.00 0.00 H new ATOM 0 HB3 LEU A 66 11.715 9.249 -8.004 1.00 0.00 H new ATOM 0 HG LEU A 66 13.940 8.848 -9.147 1.00 0.00 H new ATOM 0 HD11 LEU A 66 14.805 11.084 -8.581 1.00 0.00 H new ATOM 0 HD12 LEU A 66 13.037 11.090 -8.781 1.00 0.00 H new ATOM 0 HD13 LEU A 66 13.748 11.125 -7.150 1.00 0.00 H new ATOM 0 HD21 LEU A 66 15.961 9.069 -7.751 1.00 0.00 H new ATOM 0 HD22 LEU A 66 14.949 9.031 -6.288 1.00 0.00 H new ATOM 0 HD23 LEU A 66 15.037 7.603 -7.347 1.00 0.00 H new ATOM 957 N CYS A 67 10.519 9.463 -4.621 1.00 0.00 N ATOM 958 CA CYS A 67 9.139 9.455 -4.152 1.00 0.00 C ATOM 959 C CYS A 67 8.609 10.877 -3.995 1.00 0.00 C ATOM 960 O CYS A 67 9.379 11.834 -3.928 1.00 0.00 O ATOM 961 CB CYS A 67 9.036 8.710 -2.819 1.00 0.00 C ATOM 962 SG CYS A 67 7.330 8.494 -2.218 1.00 0.00 S ATOM 0 H CYS A 67 11.134 10.096 -4.109 1.00 0.00 H new ATOM 0 HA CYS A 67 8.532 8.940 -4.896 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.499 7.729 -2.927 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.609 9.252 -2.067 1.00 0.00 H new ATOM 0 HG CYS A 67 7.066 7.226 -2.107 1.00 0.00 H new