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 18 HIS : no HD1:sc= -2.21 K(o=-7,f=-12!) USER MOD Set 1.2: A 48 CYS SG : rot 135:sc= 1.48 USER MOD Set 1.3: A 51 CYS SG : rot -74:sc= -2.29! USER MOD Set 1.4: A 67 CYS SG : rot 165:sc= -3.98 USER MOD Set 2.1: A 47 LYS NZ :NH3+ -173:sc= -0.26 (180deg=-0.628) USER MOD Set 2.2: A 54 ASN : amide:sc= -0.526 K(o=-0.79,f=-4.4!) USER MOD Set 3.1: A 31 CYS SG : rot 137:sc= -0.522 USER MOD Set 3.2: A 34 CYS SG : rot -48:sc= -0.374 USER MOD Set 3.3: A 36 SER OG : rot 180:sc= 0 USER MOD Set 3.4: A 56 HIS : no HD1:sc= -2.94 K(o=-4.6,f=-7.9!) USER MOD Set 3.5: A 59 CYS SG : rot 131:sc= -0.727 USER MOD Set 4.1: A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.2: A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 97:sc= 0.684 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -144:sc= -0.0771 (180deg=-0.661) USER MOD Single : A 23 HIS : no HD1:sc= -0.172 X(o=-0.17,f=-0.18) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 165:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 166:sc= 0.0764 USER MOD Single : A 33 HIS : no HD1:sc= -0.0967 K(o=-0.097,f=-0.73) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS :FLIP no HD1:sc= -0.745 F(o=-1.5,f=-0.75) USER MOD Single : A 44 GLN :FLIP amide:sc= 0.181 F(o=-0.5,f=0.18) USER MOD Single : A 46 MET CE :methyl -105:sc= -0.141 (180deg=-1.81) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -158:sc= -0.566 (180deg=-1.7) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 62 ASN : amide:sc= -0.0155 X(o=-0.015,f=0) USER MOD ----------------------------------------------------------------- ATOM 175 N SER A 16 12.839 11.920 1.060 1.00 0.00 N ATOM 176 CA SER A 16 12.584 11.315 -0.243 1.00 0.00 C ATOM 177 C SER A 16 12.260 9.831 -0.099 1.00 0.00 C ATOM 178 O SER A 16 11.528 9.262 -0.908 1.00 0.00 O ATOM 179 CB SER A 16 13.796 11.498 -1.159 1.00 0.00 C ATOM 180 OG SER A 16 14.961 10.934 -0.582 1.00 0.00 O ATOM 0 HA SER A 16 11.723 11.815 -0.687 1.00 0.00 H new ATOM 0 HB2 SER A 16 13.601 11.030 -2.124 1.00 0.00 H new ATOM 0 HB3 SER A 16 13.957 12.560 -1.347 1.00 0.00 H new ATOM 0 HG SER A 16 15.100 10.033 -0.940 1.00 0.00 H new ATOM 186 N LYS A 17 12.811 9.210 0.938 1.00 0.00 N ATOM 187 CA LYS A 17 12.582 7.792 1.192 1.00 0.00 C ATOM 188 C LYS A 17 11.114 7.434 0.986 1.00 0.00 C ATOM 189 O LYS A 17 10.249 8.310 0.950 1.00 0.00 O ATOM 190 CB LYS A 17 13.012 7.432 2.616 1.00 0.00 C ATOM 191 CG LYS A 17 14.515 7.289 2.779 1.00 0.00 C ATOM 192 CD LYS A 17 14.990 5.901 2.382 1.00 0.00 C ATOM 193 CE LYS A 17 16.465 5.705 2.698 1.00 0.00 C ATOM 194 NZ LYS A 17 16.854 4.268 2.660 1.00 0.00 N ATOM 0 H LYS A 17 13.420 9.667 1.617 1.00 0.00 H new ATOM 0 HA LYS A 17 13.180 7.219 0.483 1.00 0.00 H new ATOM 0 HB2 LYS A 17 12.652 8.200 3.300 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.533 6.497 2.906 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.021 8.036 2.168 1.00 0.00 H new ATOM 0 HG3 LYS A 17 14.790 7.486 3.815 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.401 5.150 2.908 1.00 0.00 H new ATOM 0 HD3 LYS A 17 14.822 5.749 1.316 1.00 0.00 H new ATOM 0 HE2 LYS A 17 17.067 6.263 1.981 1.00 0.00 H new ATOM 0 HE3 LYS A 17 16.683 6.114 3.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 17.866 4.176 2.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 16.297 3.739 3.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 16.670 3.884 1.711 1.00 0.00 H new ATOM 208 N HIS A 18 10.838 6.140 0.854 1.00 0.00 N ATOM 209 CA HIS A 18 9.473 5.666 0.655 1.00 0.00 C ATOM 210 C HIS A 18 8.860 5.205 1.974 1.00 0.00 C ATOM 211 O HIS A 18 9.512 4.532 2.772 1.00 0.00 O ATOM 212 CB HIS A 18 9.452 4.520 -0.358 1.00 0.00 C ATOM 213 CG HIS A 18 9.341 4.980 -1.779 1.00 0.00 C ATOM 214 ND1 HIS A 18 8.135 5.245 -2.393 1.00 0.00 N ATOM 215 CD2 HIS A 18 10.296 5.223 -2.708 1.00 0.00 C ATOM 216 CE1 HIS A 18 8.352 5.629 -3.638 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.655 5.625 -3.854 1.00 0.00 N ATOM 0 H HIS A 18 11.541 5.402 0.881 1.00 0.00 H new ATOM 0 HA HIS A 18 8.879 6.495 0.269 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.361 3.930 -0.246 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.614 3.861 -0.131 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.363 5.120 -2.573 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.593 5.900 -4.357 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.111 5.879 -4.730 1.00 0.00 H new ATOM 225 N LYS A 19 7.603 5.573 2.196 1.00 0.00 N ATOM 226 CA LYS A 19 6.900 5.199 3.418 1.00 0.00 C ATOM 227 C LYS A 19 6.145 3.887 3.230 1.00 0.00 C ATOM 228 O LYS A 19 5.040 3.716 3.746 1.00 0.00 O ATOM 229 CB LYS A 19 5.928 6.305 3.831 1.00 0.00 C ATOM 230 CG LYS A 19 6.591 7.659 4.020 1.00 0.00 C ATOM 231 CD LYS A 19 6.947 7.907 5.476 1.00 0.00 C ATOM 232 CE LYS A 19 8.203 8.754 5.605 1.00 0.00 C ATOM 233 NZ LYS A 19 8.361 9.305 6.980 1.00 0.00 N ATOM 0 H LYS A 19 7.049 6.130 1.545 1.00 0.00 H new ATOM 0 HA LYS A 19 7.640 5.063 4.207 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.149 6.394 3.074 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.437 6.017 4.761 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.493 7.712 3.410 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.922 8.445 3.669 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.117 8.407 5.975 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.096 6.954 5.983 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.075 8.151 5.353 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.164 9.574 4.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.229 9.876 7.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.541 9.901 7.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.424 8.523 7.662 1.00 0.00 H new ATOM 247 N PHE A 20 6.748 2.962 2.490 1.00 0.00 N ATOM 248 CA PHE A 20 6.132 1.666 2.235 1.00 0.00 C ATOM 249 C PHE A 20 5.818 0.946 3.544 1.00 0.00 C ATOM 250 O PHE A 20 6.714 0.652 4.335 1.00 0.00 O ATOM 251 CB PHE A 20 7.053 0.800 1.373 1.00 0.00 C ATOM 252 CG PHE A 20 7.194 1.296 -0.038 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.085 1.727 -0.749 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.435 1.332 -0.654 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.211 2.184 -2.047 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.567 1.788 -1.951 1.00 0.00 C ATOM 257 CZ PHE A 20 7.453 2.214 -2.649 1.00 0.00 C ATOM 0 H PHE A 20 7.663 3.087 2.057 1.00 0.00 H new ATOM 0 HA PHE A 20 5.198 1.835 1.700 1.00 0.00 H new ATOM 0 HB2 PHE A 20 8.039 0.760 1.836 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.668 -0.219 1.355 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.111 1.705 -0.283 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.309 1.000 -0.114 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.339 2.517 -2.590 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.540 1.812 -2.419 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.554 2.570 -3.664 1.00 0.00 H new ATOM 267 N LYS A 21 4.538 0.665 3.765 1.00 0.00 N ATOM 268 CA LYS A 21 4.103 -0.021 4.976 1.00 0.00 C ATOM 269 C LYS A 21 3.477 -1.371 4.642 1.00 0.00 C ATOM 270 O LYS A 21 2.478 -1.442 3.926 1.00 0.00 O ATOM 271 CB LYS A 21 3.099 0.843 5.743 1.00 0.00 C ATOM 272 CG LYS A 21 3.140 0.633 7.246 1.00 0.00 C ATOM 273 CD LYS A 21 2.175 -0.456 7.684 1.00 0.00 C ATOM 274 CE LYS A 21 2.459 -0.914 9.106 1.00 0.00 C ATOM 275 NZ LYS A 21 3.812 -1.523 9.232 1.00 0.00 N ATOM 0 H LYS A 21 3.783 0.902 3.121 1.00 0.00 H new ATOM 0 HA LYS A 21 4.979 -0.192 5.602 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.295 1.893 5.526 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.094 0.625 5.381 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.152 0.367 7.549 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.891 1.566 7.751 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.152 -0.085 7.618 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.251 -1.305 7.005 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.378 -0.065 9.784 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.704 -1.639 9.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.777 -2.310 9.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 4.120 -1.879 8.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.486 -0.806 9.568 1.00 0.00 H new ATOM 289 N ILE A 22 4.071 -2.438 5.165 1.00 0.00 N ATOM 290 CA ILE A 22 3.569 -3.786 4.924 1.00 0.00 C ATOM 291 C ILE A 22 2.145 -3.944 5.445 1.00 0.00 C ATOM 292 O ILE A 22 1.904 -3.882 6.652 1.00 0.00 O ATOM 293 CB ILE A 22 4.467 -4.848 5.585 1.00 0.00 C ATOM 294 CG1 ILE A 22 4.031 -6.252 5.162 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.425 -4.708 7.100 1.00 0.00 C ATOM 296 CD1 ILE A 22 4.029 -6.458 3.663 1.00 0.00 C ATOM 0 H ILE A 22 4.900 -2.396 5.758 1.00 0.00 H new ATOM 0 HA ILE A 22 3.577 -3.937 3.845 1.00 0.00 H new ATOM 0 HB ILE A 22 5.493 -4.692 5.253 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.696 -6.984 5.620 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.030 -6.445 5.549 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.065 -5.465 7.553 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.779 -3.717 7.384 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.401 -4.841 7.449 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.710 -7.475 3.436 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.342 -5.750 3.199 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.034 -6.297 3.272 1.00 0.00 H new ATOM 308 N HIS A 23 1.204 -4.149 4.529 1.00 0.00 N ATOM 309 CA HIS A 23 -0.197 -4.319 4.897 1.00 0.00 C ATOM 310 C HIS A 23 -0.874 -5.348 3.997 1.00 0.00 C ATOM 311 O HIS A 23 -0.397 -5.639 2.899 1.00 0.00 O ATOM 312 CB HIS A 23 -0.935 -2.983 4.809 1.00 0.00 C ATOM 313 CG HIS A 23 -2.279 -2.996 5.469 1.00 0.00 C ATOM 314 ND1 HIS A 23 -3.440 -2.634 4.820 1.00 0.00 N ATOM 315 CD2 HIS A 23 -2.643 -3.332 6.729 1.00 0.00 C ATOM 316 CE1 HIS A 23 -4.460 -2.745 5.653 1.00 0.00 C ATOM 317 NE2 HIS A 23 -4.003 -3.167 6.818 1.00 0.00 N ATOM 0 H HIS A 23 1.386 -4.201 3.527 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.236 -4.680 5.925 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.322 -2.208 5.268 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.057 -2.713 3.760 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.986 -3.667 7.518 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.492 -2.528 5.421 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -4.568 -3.342 7.649 1.00 0.00 H new ATOM 325 N THR A 24 -1.990 -5.897 4.468 1.00 0.00 N ATOM 326 CA THR A 24 -2.731 -6.895 3.707 1.00 0.00 C ATOM 327 C THR A 24 -3.755 -6.237 2.789 1.00 0.00 C ATOM 328 O THR A 24 -4.208 -5.122 3.047 1.00 0.00 O ATOM 329 CB THR A 24 -3.455 -7.886 4.638 1.00 0.00 C ATOM 330 OG1 THR A 24 -4.332 -7.178 5.521 1.00 0.00 O ATOM 331 CG2 THR A 24 -2.455 -8.696 5.449 1.00 0.00 C ATOM 0 H THR A 24 -2.400 -5.667 5.373 1.00 0.00 H new ATOM 0 HA THR A 24 -2.003 -7.439 3.104 1.00 0.00 H new ATOM 0 HB THR A 24 -4.037 -8.570 4.021 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.790 -7.815 6.108 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.990 -9.389 6.099 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.809 -9.257 4.774 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.849 -8.023 6.056 1.00 0.00 H new ATOM 339 N TYR A 25 -4.115 -6.934 1.718 1.00 0.00 N ATOM 340 CA TYR A 25 -5.085 -6.417 0.759 1.00 0.00 C ATOM 341 C TYR A 25 -6.287 -7.349 0.643 1.00 0.00 C ATOM 342 O TYR A 25 -6.164 -8.562 0.804 1.00 0.00 O ATOM 343 CB TYR A 25 -4.431 -6.235 -0.612 1.00 0.00 C ATOM 344 CG TYR A 25 -3.164 -5.411 -0.574 1.00 0.00 C ATOM 345 CD1 TYR A 25 -2.054 -5.840 0.142 1.00 0.00 C ATOM 346 CD2 TYR A 25 -3.078 -4.203 -1.255 1.00 0.00 C ATOM 347 CE1 TYR A 25 -0.894 -5.090 0.180 1.00 0.00 C ATOM 348 CE2 TYR A 25 -1.922 -3.447 -1.224 1.00 0.00 C ATOM 349 CZ TYR A 25 -0.833 -3.895 -0.505 1.00 0.00 C ATOM 350 OH TYR A 25 0.320 -3.144 -0.471 1.00 0.00 O ATOM 0 H TYR A 25 -3.750 -7.859 1.491 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.433 -5.449 1.119 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -4.204 -7.216 -1.030 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.144 -5.759 -1.285 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -2.098 -6.776 0.679 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.929 -3.849 -1.818 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.040 -5.438 0.743 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.871 -2.511 -1.760 1.00 0.00 H new ATOM 0 HH TYR A 25 0.291 -2.468 -1.180 1.00 0.00 H new ATOM 360 N GLY A 26 -7.451 -6.771 0.361 1.00 0.00 N ATOM 361 CA GLY A 26 -8.659 -7.563 0.227 1.00 0.00 C ATOM 362 C GLY A 26 -9.040 -7.799 -1.221 1.00 0.00 C ATOM 363 O GLY A 26 -10.025 -8.479 -1.508 1.00 0.00 O ATOM 0 H GLY A 26 -7.578 -5.768 0.223 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.517 -8.523 0.723 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.479 -7.058 0.738 1.00 0.00 H new ATOM 367 N SER A 27 -8.259 -7.234 -2.137 1.00 0.00 N ATOM 368 CA SER A 27 -8.523 -7.382 -3.563 1.00 0.00 C ATOM 369 C SER A 27 -7.231 -7.646 -4.330 1.00 0.00 C ATOM 370 O SER A 27 -6.136 -7.289 -3.895 1.00 0.00 O ATOM 371 CB SER A 27 -9.207 -6.127 -4.109 1.00 0.00 C ATOM 372 OG SER A 27 -10.151 -5.617 -3.184 1.00 0.00 O ATOM 0 H SER A 27 -7.438 -6.670 -1.916 1.00 0.00 H new ATOM 0 HA SER A 27 -9.186 -8.236 -3.698 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.458 -5.366 -4.325 1.00 0.00 H new ATOM 0 HB3 SER A 27 -9.705 -6.361 -5.050 1.00 0.00 H new ATOM 0 HG SER A 27 -10.573 -4.815 -3.556 1.00 0.00 H new ATOM 378 N PRO A 28 -7.360 -8.286 -5.502 1.00 0.00 N ATOM 379 CA PRO A 28 -6.214 -8.612 -6.356 1.00 0.00 C ATOM 380 C PRO A 28 -5.592 -7.373 -6.990 1.00 0.00 C ATOM 381 O PRO A 28 -6.076 -6.873 -8.007 1.00 0.00 O ATOM 382 CB PRO A 28 -6.819 -9.517 -7.432 1.00 0.00 C ATOM 383 CG PRO A 28 -8.257 -9.132 -7.486 1.00 0.00 C ATOM 384 CD PRO A 28 -8.634 -8.741 -6.083 1.00 0.00 C ATOM 0 HA PRO A 28 -5.406 -9.078 -5.792 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -6.332 -9.366 -8.396 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.700 -10.570 -7.176 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.414 -8.304 -8.177 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.870 -9.962 -7.838 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.385 -7.951 -6.074 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.050 -9.583 -5.529 1.00 0.00 H new ATOM 392 N THR A 29 -4.516 -6.879 -6.384 1.00 0.00 N ATOM 393 CA THR A 29 -3.829 -5.698 -6.890 1.00 0.00 C ATOM 394 C THR A 29 -2.645 -6.084 -7.768 1.00 0.00 C ATOM 395 O THR A 29 -2.123 -7.195 -7.671 1.00 0.00 O ATOM 396 CB THR A 29 -3.330 -4.803 -5.739 1.00 0.00 C ATOM 397 OG1 THR A 29 -4.021 -5.132 -4.528 1.00 0.00 O ATOM 398 CG2 THR A 29 -3.542 -3.332 -6.066 1.00 0.00 C ATOM 0 H THR A 29 -4.102 -7.279 -5.542 1.00 0.00 H new ATOM 0 HA THR A 29 -4.553 -5.142 -7.486 1.00 0.00 H new ATOM 0 HB THR A 29 -2.262 -4.979 -5.608 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.550 -4.736 -3.765 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.182 -2.720 -5.239 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.992 -3.078 -6.972 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.604 -3.143 -6.222 1.00 0.00 H new ATOM 406 N PHE A 30 -2.223 -5.160 -8.625 1.00 0.00 N ATOM 407 CA PHE A 30 -1.099 -5.404 -9.521 1.00 0.00 C ATOM 408 C PHE A 30 0.101 -4.544 -9.136 1.00 0.00 C ATOM 409 O PHE A 30 0.003 -3.319 -9.059 1.00 0.00 O ATOM 410 CB PHE A 30 -1.502 -5.117 -10.969 1.00 0.00 C ATOM 411 CG PHE A 30 -2.478 -6.113 -11.528 1.00 0.00 C ATOM 412 CD1 PHE A 30 -2.102 -7.431 -11.732 1.00 0.00 C ATOM 413 CD2 PHE A 30 -3.770 -5.731 -11.851 1.00 0.00 C ATOM 414 CE1 PHE A 30 -2.998 -8.350 -12.246 1.00 0.00 C ATOM 415 CE2 PHE A 30 -4.670 -6.646 -12.365 1.00 0.00 C ATOM 416 CZ PHE A 30 -4.283 -7.957 -12.564 1.00 0.00 C ATOM 0 H PHE A 30 -2.643 -4.235 -8.718 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.816 -6.453 -9.430 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.940 -4.120 -11.025 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.607 -5.108 -11.592 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.098 -7.744 -11.487 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -4.078 -4.707 -11.700 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.693 -9.375 -12.399 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.675 -6.336 -12.611 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.984 -8.673 -12.967 1.00 0.00 H new ATOM 426 N CYS A 31 1.234 -5.195 -8.893 1.00 0.00 N ATOM 427 CA CYS A 31 2.454 -4.493 -8.514 1.00 0.00 C ATOM 428 C CYS A 31 2.682 -3.278 -9.409 1.00 0.00 C ATOM 429 O CYS A 31 2.131 -3.190 -10.507 1.00 0.00 O ATOM 430 CB CYS A 31 3.656 -5.435 -8.597 1.00 0.00 C ATOM 431 SG CYS A 31 5.203 -4.725 -7.948 1.00 0.00 S ATOM 0 H CYS A 31 1.332 -6.209 -8.952 1.00 0.00 H new ATOM 0 HA CYS A 31 2.342 -4.149 -7.486 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.428 -6.347 -8.046 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.809 -5.721 -9.638 1.00 0.00 H new ATOM 0 HG CYS A 31 5.824 -5.617 -7.234 1.00 0.00 H new ATOM 436 N ASP A 32 3.498 -2.344 -8.933 1.00 0.00 N ATOM 437 CA ASP A 32 3.802 -1.135 -9.690 1.00 0.00 C ATOM 438 C ASP A 32 5.210 -1.198 -10.273 1.00 0.00 C ATOM 439 O ASP A 32 5.449 -0.749 -11.395 1.00 0.00 O ATOM 440 CB ASP A 32 3.660 0.099 -8.798 1.00 0.00 C ATOM 441 CG ASP A 32 3.438 1.368 -9.597 1.00 0.00 C ATOM 442 OD1 ASP A 32 4.410 1.865 -10.205 1.00 0.00 O ATOM 443 OD2 ASP A 32 2.293 1.864 -9.616 1.00 0.00 O ATOM 0 H ASP A 32 3.961 -2.401 -8.026 1.00 0.00 H new ATOM 0 HA ASP A 32 3.091 -1.063 -10.513 1.00 0.00 H new ATOM 0 HB2 ASP A 32 2.825 -0.046 -8.112 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.557 0.209 -8.189 1.00 0.00 H new ATOM 448 N HIS A 33 6.139 -1.757 -9.504 1.00 0.00 N ATOM 449 CA HIS A 33 7.524 -1.878 -9.945 1.00 0.00 C ATOM 450 C HIS A 33 7.654 -2.923 -11.049 1.00 0.00 C ATOM 451 O HIS A 33 7.929 -2.591 -12.203 1.00 0.00 O ATOM 452 CB HIS A 33 8.425 -2.250 -8.767 1.00 0.00 C ATOM 453 CG HIS A 33 9.868 -2.402 -9.141 1.00 0.00 C ATOM 454 ND1 HIS A 33 10.779 -1.370 -9.059 1.00 0.00 N ATOM 455 CD2 HIS A 33 10.555 -3.474 -9.599 1.00 0.00 C ATOM 456 CE1 HIS A 33 11.964 -1.801 -9.452 1.00 0.00 C ATOM 457 NE2 HIS A 33 11.856 -3.074 -9.785 1.00 0.00 N ATOM 0 H HIS A 33 5.958 -2.133 -8.573 1.00 0.00 H new ATOM 0 HA HIS A 33 7.838 -0.913 -10.344 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.337 -1.484 -7.997 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.071 -3.184 -8.330 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.155 -4.460 -9.784 1.00 0.00 H new ATOM 0 HE1 HIS A 33 12.868 -1.212 -9.494 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.615 -3.664 -10.125 1.00 0.00 H new ATOM 465 N CYS A 34 7.454 -4.186 -10.688 1.00 0.00 N ATOM 466 CA CYS A 34 7.550 -5.280 -11.647 1.00 0.00 C ATOM 467 C CYS A 34 6.224 -5.483 -12.375 1.00 0.00 C ATOM 468 O CYS A 34 6.198 -5.817 -13.559 1.00 0.00 O ATOM 469 CB CYS A 34 7.958 -6.573 -10.939 1.00 0.00 C ATOM 470 SG CYS A 34 6.639 -7.314 -9.924 1.00 0.00 S ATOM 0 H CYS A 34 7.224 -4.477 -9.738 1.00 0.00 H new ATOM 0 HA CYS A 34 8.312 -5.020 -12.382 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.277 -7.299 -11.687 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.820 -6.370 -10.303 1.00 0.00 H new ATOM 0 HG CYS A 34 6.106 -6.399 -9.170 1.00 0.00 H new ATOM 475 N GLY A 35 5.124 -5.278 -11.658 1.00 0.00 N ATOM 476 CA GLY A 35 3.810 -5.442 -12.251 1.00 0.00 C ATOM 477 C GLY A 35 3.088 -6.670 -11.731 1.00 0.00 C ATOM 478 O GLY A 35 1.866 -6.665 -11.587 1.00 0.00 O ATOM 0 H GLY A 35 5.119 -5.001 -10.676 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.209 -4.556 -12.045 1.00 0.00 H new ATOM 0 HA3 GLY A 35 3.910 -5.515 -13.334 1.00 0.00 H new ATOM 482 N SER A 36 3.846 -7.725 -11.450 1.00 0.00 N ATOM 483 CA SER A 36 3.271 -8.967 -10.949 1.00 0.00 C ATOM 484 C SER A 36 2.166 -8.684 -9.935 1.00 0.00 C ATOM 485 O SER A 36 2.197 -7.674 -9.232 1.00 0.00 O ATOM 486 CB SER A 36 4.357 -9.835 -10.308 1.00 0.00 C ATOM 487 OG SER A 36 5.232 -10.363 -11.289 1.00 0.00 O ATOM 0 H SER A 36 4.860 -7.744 -11.561 1.00 0.00 H new ATOM 0 HA SER A 36 2.838 -9.504 -11.793 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.925 -9.242 -9.591 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.894 -10.650 -9.752 1.00 0.00 H new ATOM 0 HG SER A 36 5.918 -10.912 -10.854 1.00 0.00 H new ATOM 493 N LEU A 37 1.192 -9.584 -9.865 1.00 0.00 N ATOM 494 CA LEU A 37 0.076 -9.433 -8.938 1.00 0.00 C ATOM 495 C LEU A 37 0.517 -9.710 -7.505 1.00 0.00 C ATOM 496 O LEU A 37 1.453 -10.476 -7.269 1.00 0.00 O ATOM 497 CB LEU A 37 -1.065 -10.377 -9.324 1.00 0.00 C ATOM 498 CG LEU A 37 -2.357 -10.232 -8.519 1.00 0.00 C ATOM 499 CD1 LEU A 37 -3.275 -9.204 -9.163 1.00 0.00 C ATOM 500 CD2 LEU A 37 -3.061 -11.575 -8.394 1.00 0.00 C ATOM 0 H LEU A 37 1.152 -10.426 -10.439 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.276 -8.403 -8.997 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.298 -10.222 -10.378 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.711 -11.403 -9.223 1.00 0.00 H new ATOM 0 HG LEU A 37 -2.102 -9.884 -7.518 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -4.189 -9.114 -8.576 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.771 -8.238 -9.199 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.523 -9.522 -10.176 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -3.978 -11.453 -7.818 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.304 -11.952 -9.387 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.406 -12.283 -7.887 1.00 0.00 H new ATOM 512 N LEU A 38 -0.162 -9.084 -6.550 1.00 0.00 N ATOM 513 CA LEU A 38 0.159 -9.265 -5.139 1.00 0.00 C ATOM 514 C LEU A 38 -0.679 -10.385 -4.529 1.00 0.00 C ATOM 515 O LEU A 38 -1.883 -10.231 -4.322 1.00 0.00 O ATOM 516 CB LEU A 38 -0.076 -7.962 -4.371 1.00 0.00 C ATOM 517 CG LEU A 38 0.558 -6.707 -4.971 1.00 0.00 C ATOM 518 CD1 LEU A 38 -0.039 -5.456 -4.346 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.068 -6.730 -4.784 1.00 0.00 C ATOM 0 H LEU A 38 -0.938 -8.447 -6.727 1.00 0.00 H new ATOM 0 HA LEU A 38 1.211 -9.540 -5.064 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -1.151 -7.799 -4.291 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.304 -8.088 -3.357 1.00 0.00 H new ATOM 0 HG LEU A 38 0.345 -6.692 -6.040 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.425 -4.573 -4.786 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -1.113 -5.433 -4.532 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.143 -5.464 -3.271 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.502 -5.829 -5.217 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.302 -6.770 -3.720 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.483 -7.607 -5.280 1.00 0.00 H new ATOM 531 N TYR A 39 -0.033 -11.509 -4.242 1.00 0.00 N ATOM 532 CA TYR A 39 -0.718 -12.655 -3.656 1.00 0.00 C ATOM 533 C TYR A 39 -0.209 -12.930 -2.244 1.00 0.00 C ATOM 534 O TYR A 39 0.845 -12.439 -1.845 1.00 0.00 O ATOM 535 CB TYR A 39 -0.522 -13.895 -4.531 1.00 0.00 C ATOM 536 CG TYR A 39 0.884 -14.042 -5.067 1.00 0.00 C ATOM 537 CD1 TYR A 39 1.326 -13.269 -6.134 1.00 0.00 C ATOM 538 CD2 TYR A 39 1.771 -14.953 -4.507 1.00 0.00 C ATOM 539 CE1 TYR A 39 2.609 -13.400 -6.628 1.00 0.00 C ATOM 540 CE2 TYR A 39 3.056 -15.090 -4.993 1.00 0.00 C ATOM 541 CZ TYR A 39 3.471 -14.312 -6.054 1.00 0.00 C ATOM 542 OH TYR A 39 4.750 -14.446 -6.542 1.00 0.00 O ATOM 0 H TYR A 39 0.964 -11.651 -4.405 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.781 -12.421 -3.601 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -0.775 -14.782 -3.951 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -1.218 -13.852 -5.368 1.00 0.00 H new ATOM 0 HD1 TYR A 39 0.654 -12.553 -6.585 1.00 0.00 H new ATOM 0 HD2 TYR A 39 1.450 -15.565 -3.677 1.00 0.00 H new ATOM 0 HE1 TYR A 39 2.936 -12.792 -7.459 1.00 0.00 H new ATOM 0 HE2 TYR A 39 3.733 -15.802 -4.545 1.00 0.00 H new ATOM 0 HH TYR A 39 5.227 -15.129 -6.026 1.00 0.00 H new ATOM 552 N GLY A 40 -0.970 -13.721 -1.492 1.00 0.00 N ATOM 553 CA GLY A 40 -0.581 -14.049 -0.133 1.00 0.00 C ATOM 554 C GLY A 40 -1.689 -13.783 0.867 1.00 0.00 C ATOM 555 O GLY A 40 -2.650 -13.073 0.567 1.00 0.00 O ATOM 0 H GLY A 40 -1.848 -14.140 -1.800 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.296 -15.100 -0.084 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.299 -13.467 0.141 1.00 0.00 H new ATOM 559 N LEU A 41 -1.558 -14.355 2.059 1.00 0.00 N ATOM 560 CA LEU A 41 -2.557 -14.178 3.107 1.00 0.00 C ATOM 561 C LEU A 41 -2.183 -13.019 4.025 1.00 0.00 C ATOM 562 O LEU A 41 -3.032 -12.206 4.392 1.00 0.00 O ATOM 563 CB LEU A 41 -2.702 -15.464 3.923 1.00 0.00 C ATOM 564 CG LEU A 41 -4.013 -15.624 4.695 1.00 0.00 C ATOM 565 CD1 LEU A 41 -4.284 -17.092 4.986 1.00 0.00 C ATOM 566 CD2 LEU A 41 -3.973 -14.820 5.986 1.00 0.00 C ATOM 0 H LEU A 41 -0.770 -14.945 2.324 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.510 -13.948 2.631 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.595 -16.313 3.248 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.877 -15.515 4.633 1.00 0.00 H new ATOM 0 HG LEU A 41 -4.826 -15.241 4.078 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.220 -17.187 5.536 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.357 -17.642 4.047 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.469 -17.501 5.584 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.914 -14.946 6.522 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.151 -15.172 6.609 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -3.826 -13.765 5.753 1.00 0.00 H new ATOM 578 N ILE A 42 -0.908 -12.949 4.392 1.00 0.00 N ATOM 579 CA ILE A 42 -0.422 -11.887 5.265 1.00 0.00 C ATOM 580 C ILE A 42 0.800 -11.199 4.665 1.00 0.00 C ATOM 581 O ILE A 42 1.673 -11.850 4.089 1.00 0.00 O ATOM 582 CB ILE A 42 -0.059 -12.428 6.661 1.00 0.00 C ATOM 583 CG1 ILE A 42 0.417 -11.289 7.565 1.00 0.00 C ATOM 584 CG2 ILE A 42 1.010 -13.505 6.550 1.00 0.00 C ATOM 585 CD1 ILE A 42 -0.712 -10.540 8.237 1.00 0.00 C ATOM 0 H ILE A 42 -0.193 -13.615 4.099 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.232 -11.164 5.364 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.950 -12.872 7.106 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.079 -11.695 8.330 1.00 0.00 H new ATOM 0 HG13 ILE A 42 1.006 -10.588 6.973 1.00 0.00 H new ATOM 0 HG21 ILE A 42 1.256 -13.877 7.544 1.00 0.00 H new ATOM 0 HG22 ILE A 42 0.637 -14.326 5.937 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.904 -13.084 6.089 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -0.301 -9.747 8.862 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -1.362 -10.104 7.478 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -1.288 -11.228 8.856 1.00 0.00 H new ATOM 597 N HIS A 43 0.857 -9.879 4.806 1.00 0.00 N ATOM 598 CA HIS A 43 1.974 -9.102 4.281 1.00 0.00 C ATOM 599 C HIS A 43 2.123 -9.313 2.777 1.00 0.00 C ATOM 600 O HIS A 43 3.236 -9.419 2.263 1.00 0.00 O ATOM 601 CB HIS A 43 3.271 -9.487 4.992 1.00 0.00 C ATOM 602 CG HIS A 43 3.215 -9.308 6.478 1.00 0.00 C ATOM 603 ND1 HIS A 43 2.517 -8.433 7.239 1.00 0.00 N flip ATOM 604 CD2 HIS A 43 3.939 -10.085 7.358 1.00 0.00 C flip ATOM 605 CE1 HIS A 43 2.827 -8.695 8.550 1.00 0.00 C flip ATOM 606 NE2 HIS A 43 3.687 -9.697 8.595 1.00 0.00 N flip ATOM 0 H HIS A 43 0.143 -9.325 5.279 1.00 0.00 H new ATOM 0 HA HIS A 43 1.768 -8.047 4.464 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.503 -10.528 4.768 1.00 0.00 H new ATOM 0 HB3 HIS A 43 4.087 -8.885 4.592 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.608 -10.886 7.079 1.00 0.00 H new ATOM 0 HE1 HIS A 43 2.432 -8.168 9.406 1.00 0.00 H new ATOM 0 HE2 HIS A 43 4.088 -10.102 9.441 1.00 0.00 H new ATOM 614 N GLN A 44 0.994 -9.372 2.078 1.00 0.00 N ATOM 615 CA GLN A 44 1.000 -9.572 0.634 1.00 0.00 C ATOM 616 C GLN A 44 1.992 -8.632 -0.042 1.00 0.00 C ATOM 617 O GLN A 44 2.948 -9.074 -0.678 1.00 0.00 O ATOM 618 CB GLN A 44 -0.402 -9.351 0.061 1.00 0.00 C ATOM 619 CG GLN A 44 -1.399 -10.426 0.463 1.00 0.00 C ATOM 620 CD GLN A 44 -2.830 -10.047 0.133 1.00 0.00 C ATOM 621 OE1 GLN A 44 -3.675 -9.981 1.155 1.00 0.00 O flip ATOM 622 NE2 GLN A 44 -3.171 -9.816 -1.027 1.00 0.00 N flip ATOM 0 H GLN A 44 0.064 -9.284 2.488 1.00 0.00 H new ATOM 0 HA GLN A 44 1.308 -10.599 0.436 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -0.772 -8.381 0.393 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -0.339 -9.313 -1.027 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.148 -11.357 -0.044 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.314 -10.613 1.533 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.488 -9.879 -1.782 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.137 -9.562 -1.234 1.00 0.00 H new ATOM 631 N GLY A 45 1.757 -7.330 0.100 1.00 0.00 N ATOM 632 CA GLY A 45 2.639 -6.348 -0.503 1.00 0.00 C ATOM 633 C GLY A 45 2.804 -5.111 0.359 1.00 0.00 C ATOM 634 O GLY A 45 2.305 -5.059 1.482 1.00 0.00 O ATOM 0 H GLY A 45 0.972 -6.939 0.621 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.616 -6.799 -0.676 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.244 -6.059 -1.477 1.00 0.00 H new ATOM 638 N MET A 46 3.507 -4.114 -0.169 1.00 0.00 N ATOM 639 CA MET A 46 3.737 -2.873 0.561 1.00 0.00 C ATOM 640 C MET A 46 3.069 -1.697 -0.145 1.00 0.00 C ATOM 641 O MET A 46 3.002 -1.653 -1.373 1.00 0.00 O ATOM 642 CB MET A 46 5.238 -2.611 0.705 1.00 0.00 C ATOM 643 CG MET A 46 6.048 -3.864 0.996 1.00 0.00 C ATOM 644 SD MET A 46 7.625 -3.502 1.792 1.00 0.00 S ATOM 645 CE MET A 46 7.071 -2.941 3.400 1.00 0.00 C ATOM 0 H MET A 46 3.927 -4.141 -1.098 1.00 0.00 H new ATOM 0 HA MET A 46 3.297 -2.977 1.553 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.608 -2.154 -0.212 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.398 -1.891 1.507 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.466 -4.528 1.636 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.230 -4.399 0.064 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.169 -1.857 3.461 1.00 0.00 H new ATOM 0 HE2 MET A 46 6.027 -3.220 3.543 1.00 0.00 H new ATOM 0 HE3 MET A 46 7.680 -3.404 4.177 1.00 0.00 H new ATOM 655 N LYS A 47 2.577 -0.744 0.640 1.00 0.00 N ATOM 656 CA LYS A 47 1.915 0.433 0.092 1.00 0.00 C ATOM 657 C LYS A 47 2.457 1.709 0.729 1.00 0.00 C ATOM 658 O LYS A 47 2.496 1.835 1.953 1.00 0.00 O ATOM 659 CB LYS A 47 0.403 0.343 0.313 1.00 0.00 C ATOM 660 CG LYS A 47 -0.337 1.629 -0.013 1.00 0.00 C ATOM 661 CD LYS A 47 -0.789 1.660 -1.463 1.00 0.00 C ATOM 662 CE LYS A 47 -2.233 1.205 -1.606 1.00 0.00 C ATOM 663 NZ LYS A 47 -2.331 -0.264 -1.836 1.00 0.00 N ATOM 0 H LYS A 47 2.625 -0.764 1.659 1.00 0.00 H new ATOM 0 HA LYS A 47 2.118 0.467 -0.978 1.00 0.00 H new ATOM 0 HB2 LYS A 47 0.002 -0.463 -0.301 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.211 0.077 1.353 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.203 1.727 0.641 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.311 2.483 0.185 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.684 2.671 -1.856 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.143 1.017 -2.061 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.788 1.470 -0.706 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.700 1.735 -2.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.318 -0.517 -2.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.726 -0.531 -2.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -2.017 -0.771 -0.984 1.00 0.00 H new ATOM 677 N CYS A 48 2.874 2.652 -0.109 1.00 0.00 N ATOM 678 CA CYS A 48 3.414 3.918 0.372 1.00 0.00 C ATOM 679 C CYS A 48 2.311 4.787 0.969 1.00 0.00 C ATOM 680 O CYS A 48 1.124 4.518 0.782 1.00 0.00 O ATOM 681 CB CYS A 48 4.106 4.667 -0.768 1.00 0.00 C ATOM 682 SG CYS A 48 5.443 5.778 -0.224 1.00 0.00 S ATOM 0 H CYS A 48 2.848 2.563 -1.125 1.00 0.00 H new ATOM 0 HA CYS A 48 4.144 3.700 1.151 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.515 3.941 -1.470 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.361 5.250 -1.310 1.00 0.00 H new ATOM 0 HG CYS A 48 6.477 5.623 -0.996 1.00 0.00 H new ATOM 687 N ASP A 49 2.712 5.830 1.689 1.00 0.00 N ATOM 688 CA ASP A 49 1.758 6.740 2.313 1.00 0.00 C ATOM 689 C ASP A 49 1.757 8.093 1.608 1.00 0.00 C ATOM 690 O ASP A 49 0.798 8.859 1.712 1.00 0.00 O ATOM 691 CB ASP A 49 2.091 6.923 3.795 1.00 0.00 C ATOM 692 CG ASP A 49 1.243 7.995 4.450 1.00 0.00 C ATOM 693 OD1 ASP A 49 0.055 8.116 4.086 1.00 0.00 O ATOM 694 OD2 ASP A 49 1.767 8.714 5.327 1.00 0.00 O ATOM 0 H ASP A 49 3.690 6.066 1.855 1.00 0.00 H new ATOM 0 HA ASP A 49 0.763 6.303 2.223 1.00 0.00 H new ATOM 0 HB2 ASP A 49 1.944 5.978 4.317 1.00 0.00 H new ATOM 0 HB3 ASP A 49 3.144 7.183 3.898 1.00 0.00 H new ATOM 699 N THR A 50 2.838 8.382 0.891 1.00 0.00 N ATOM 700 CA THR A 50 2.963 9.643 0.171 1.00 0.00 C ATOM 701 C THR A 50 2.647 9.464 -1.309 1.00 0.00 C ATOM 702 O THR A 50 2.059 10.344 -1.940 1.00 0.00 O ATOM 703 CB THR A 50 4.378 10.235 0.315 1.00 0.00 C ATOM 704 OG1 THR A 50 4.579 11.267 -0.657 1.00 0.00 O ATOM 705 CG2 THR A 50 5.436 9.155 0.141 1.00 0.00 C ATOM 0 H THR A 50 3.640 7.759 0.793 1.00 0.00 H new ATOM 0 HA THR A 50 2.243 10.332 0.613 1.00 0.00 H new ATOM 0 HB THR A 50 4.472 10.656 1.316 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.480 11.639 -0.558 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.427 9.596 0.247 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.299 8.385 0.900 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.341 8.709 -0.849 1.00 0.00 H new ATOM 713 N CYS A 51 3.040 8.320 -1.859 1.00 0.00 N ATOM 714 CA CYS A 51 2.798 8.025 -3.267 1.00 0.00 C ATOM 715 C CYS A 51 1.822 6.862 -3.419 1.00 0.00 C ATOM 716 O CYS A 51 1.401 6.533 -4.528 1.00 0.00 O ATOM 717 CB CYS A 51 4.115 7.696 -3.973 1.00 0.00 C ATOM 718 SG CYS A 51 4.715 6.002 -3.677 1.00 0.00 S ATOM 0 H CYS A 51 3.528 7.582 -1.351 1.00 0.00 H new ATOM 0 HA CYS A 51 2.357 8.909 -3.728 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.986 7.842 -5.045 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.877 8.402 -3.644 1.00 0.00 H new ATOM 0 HG CYS A 51 5.180 5.912 -2.466 1.00 0.00 H new ATOM 723 N ASP A 52 1.467 6.245 -2.298 1.00 0.00 N ATOM 724 CA ASP A 52 0.540 5.119 -2.305 1.00 0.00 C ATOM 725 C ASP A 52 0.834 4.180 -3.471 1.00 0.00 C ATOM 726 O ASP A 52 -0.047 3.877 -4.274 1.00 0.00 O ATOM 727 CB ASP A 52 -0.903 5.620 -2.390 1.00 0.00 C ATOM 728 CG ASP A 52 -1.879 4.696 -1.689 1.00 0.00 C ATOM 729 OD1 ASP A 52 -1.680 4.425 -0.486 1.00 0.00 O ATOM 730 OD2 ASP A 52 -2.842 4.244 -2.343 1.00 0.00 O ATOM 0 H ASP A 52 1.807 6.505 -1.372 1.00 0.00 H new ATOM 0 HA ASP A 52 0.671 4.566 -1.375 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -0.966 6.614 -1.947 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -1.189 5.719 -3.437 1.00 0.00 H new ATOM 735 N MET A 53 2.080 3.725 -3.557 1.00 0.00 N ATOM 736 CA MET A 53 2.490 2.820 -4.624 1.00 0.00 C ATOM 737 C MET A 53 2.567 1.383 -4.119 1.00 0.00 C ATOM 738 O MET A 53 3.145 1.115 -3.067 1.00 0.00 O ATOM 739 CB MET A 53 3.845 3.247 -5.191 1.00 0.00 C ATOM 740 CG MET A 53 4.227 2.517 -6.468 1.00 0.00 C ATOM 741 SD MET A 53 5.725 3.177 -7.225 1.00 0.00 S ATOM 742 CE MET A 53 6.936 1.973 -6.687 1.00 0.00 C ATOM 0 H MET A 53 2.822 3.968 -2.901 1.00 0.00 H new ATOM 0 HA MET A 53 1.742 2.868 -5.415 1.00 0.00 H new ATOM 0 HB2 MET A 53 3.826 4.319 -5.387 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.615 3.074 -4.439 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.372 1.459 -6.248 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.405 2.585 -7.180 1.00 0.00 H new ATOM 0 HE1 MET A 53 7.931 2.416 -6.724 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.714 1.665 -5.665 1.00 0.00 H new ATOM 0 HE3 MET A 53 6.901 1.104 -7.344 1.00 0.00 H new ATOM 752 N ASN A 54 1.981 0.462 -4.877 1.00 0.00 N ATOM 753 CA ASN A 54 1.984 -0.949 -4.505 1.00 0.00 C ATOM 754 C ASN A 54 3.208 -1.659 -5.074 1.00 0.00 C ATOM 755 O ASN A 54 3.508 -1.546 -6.263 1.00 0.00 O ATOM 756 CB ASN A 54 0.707 -1.630 -5.002 1.00 0.00 C ATOM 757 CG ASN A 54 -0.468 -0.675 -5.075 1.00 0.00 C ATOM 758 OD1 ASN A 54 -0.599 0.230 -4.250 1.00 0.00 O ATOM 759 ND2 ASN A 54 -1.330 -0.872 -6.065 1.00 0.00 N ATOM 0 H ASN A 54 1.498 0.667 -5.752 1.00 0.00 H new ATOM 0 HA ASN A 54 2.023 -1.013 -3.418 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.887 -2.056 -5.989 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.458 -2.458 -4.338 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -2.140 -0.261 -6.165 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -1.182 -1.635 -6.726 1.00 0.00 H new ATOM 766 N VAL A 55 3.910 -2.394 -4.218 1.00 0.00 N ATOM 767 CA VAL A 55 5.101 -3.125 -4.635 1.00 0.00 C ATOM 768 C VAL A 55 5.388 -4.290 -3.694 1.00 0.00 C ATOM 769 O VAL A 55 5.195 -4.186 -2.482 1.00 0.00 O ATOM 770 CB VAL A 55 6.335 -2.205 -4.686 1.00 0.00 C ATOM 771 CG1 VAL A 55 6.186 -1.173 -5.794 1.00 0.00 C ATOM 772 CG2 VAL A 55 6.551 -1.528 -3.341 1.00 0.00 C ATOM 0 H VAL A 55 3.675 -2.499 -3.231 1.00 0.00 H new ATOM 0 HA VAL A 55 4.902 -3.510 -5.635 1.00 0.00 H new ATOM 0 HB VAL A 55 7.212 -2.814 -4.905 1.00 0.00 H new ATOM 0 HG11 VAL A 55 7.067 -0.532 -5.815 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.084 -1.681 -6.753 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.300 -0.566 -5.609 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.427 -0.882 -3.395 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.675 -0.931 -3.089 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.706 -2.286 -2.573 1.00 0.00 H new ATOM 782 N HIS A 56 5.852 -5.400 -4.260 1.00 0.00 N ATOM 783 CA HIS A 56 6.167 -6.585 -3.471 1.00 0.00 C ATOM 784 C HIS A 56 7.248 -6.280 -2.439 1.00 0.00 C ATOM 785 O HIS A 56 7.966 -5.286 -2.552 1.00 0.00 O ATOM 786 CB HIS A 56 6.624 -7.724 -4.384 1.00 0.00 C ATOM 787 CG HIS A 56 5.539 -8.252 -5.272 1.00 0.00 C ATOM 788 ND1 HIS A 56 5.364 -7.837 -6.575 1.00 0.00 N ATOM 789 CD2 HIS A 56 4.570 -9.168 -5.037 1.00 0.00 C ATOM 790 CE1 HIS A 56 4.334 -8.474 -7.103 1.00 0.00 C ATOM 791 NE2 HIS A 56 3.835 -9.288 -6.191 1.00 0.00 N ATOM 0 H HIS A 56 6.018 -5.503 -5.261 1.00 0.00 H new ATOM 0 HA HIS A 56 5.263 -6.891 -2.944 1.00 0.00 H new ATOM 0 HB2 HIS A 56 7.450 -7.374 -5.003 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.009 -8.539 -3.770 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.406 -9.704 -4.114 1.00 0.00 H new ATOM 0 HE1 HIS A 56 3.963 -8.350 -8.110 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.034 -9.906 -6.322 1.00 0.00 H new ATOM 799 N LYS A 57 7.360 -7.141 -1.434 1.00 0.00 N ATOM 800 CA LYS A 57 8.353 -6.964 -0.381 1.00 0.00 C ATOM 801 C LYS A 57 9.766 -7.006 -0.954 1.00 0.00 C ATOM 802 O LYS A 57 10.671 -6.346 -0.445 1.00 0.00 O ATOM 803 CB LYS A 57 8.193 -8.048 0.687 1.00 0.00 C ATOM 804 CG LYS A 57 7.327 -7.622 1.861 1.00 0.00 C ATOM 805 CD LYS A 57 7.387 -8.633 2.993 1.00 0.00 C ATOM 806 CE LYS A 57 7.253 -7.959 4.350 1.00 0.00 C ATOM 807 NZ LYS A 57 7.906 -8.751 5.430 1.00 0.00 N ATOM 0 H LYS A 57 6.775 -7.969 -1.326 1.00 0.00 H new ATOM 0 HA LYS A 57 8.193 -5.987 0.075 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.758 -8.936 0.229 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.179 -8.330 1.057 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.657 -6.648 2.223 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.295 -7.506 1.530 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.590 -9.367 2.870 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.331 -9.177 2.947 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.699 -6.966 4.308 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.197 -7.824 4.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 7.793 -8.258 6.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.463 -9.690 5.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 8.919 -8.858 5.218 1.00 0.00 H new ATOM 821 N GLN A 58 9.946 -7.785 -2.016 1.00 0.00 N ATOM 822 CA GLN A 58 11.249 -7.911 -2.659 1.00 0.00 C ATOM 823 C GLN A 58 11.406 -6.888 -3.779 1.00 0.00 C ATOM 824 O GLN A 58 12.488 -6.732 -4.346 1.00 0.00 O ATOM 825 CB GLN A 58 11.434 -9.324 -3.213 1.00 0.00 C ATOM 826 CG GLN A 58 10.499 -9.652 -4.367 1.00 0.00 C ATOM 827 CD GLN A 58 10.711 -11.051 -4.910 1.00 0.00 C ATOM 828 OE1 GLN A 58 11.731 -11.686 -4.641 1.00 0.00 O ATOM 829 NE2 GLN A 58 9.746 -11.539 -5.681 1.00 0.00 N ATOM 0 H GLN A 58 9.206 -8.338 -2.449 1.00 0.00 H new ATOM 0 HA GLN A 58 12.016 -7.720 -1.908 1.00 0.00 H new ATOM 0 HB2 GLN A 58 12.465 -9.443 -3.546 1.00 0.00 H new ATOM 0 HB3 GLN A 58 11.274 -10.044 -2.410 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.466 -9.548 -4.034 1.00 0.00 H new ATOM 0 HG3 GLN A 58 10.649 -8.929 -5.168 1.00 0.00 H new ATOM 0 HE21 GLN A 58 8.917 -10.978 -5.878 1.00 0.00 H new ATOM 0 HE22 GLN A 58 9.833 -12.475 -6.076 1.00 0.00 H new ATOM 838 N CYS A 59 10.318 -6.192 -4.094 1.00 0.00 N ATOM 839 CA CYS A 59 10.333 -5.184 -5.147 1.00 0.00 C ATOM 840 C CYS A 59 10.822 -3.842 -4.609 1.00 0.00 C ATOM 841 O CYS A 59 11.348 -3.016 -5.355 1.00 0.00 O ATOM 842 CB CYS A 59 8.936 -5.025 -5.750 1.00 0.00 C ATOM 843 SG CYS A 59 8.583 -6.171 -7.121 1.00 0.00 S ATOM 0 H CYS A 59 9.415 -6.308 -3.635 1.00 0.00 H new ATOM 0 HA CYS A 59 11.021 -5.517 -5.924 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.194 -5.175 -4.966 1.00 0.00 H new ATOM 0 HB3 CYS A 59 8.820 -4.002 -6.107 1.00 0.00 H new ATOM 0 HG CYS A 59 7.431 -6.741 -6.925 1.00 0.00 H new ATOM 848 N VAL A 60 10.645 -3.633 -3.308 1.00 0.00 N ATOM 849 CA VAL A 60 11.069 -2.393 -2.669 1.00 0.00 C ATOM 850 C VAL A 60 12.590 -2.280 -2.644 1.00 0.00 C ATOM 851 O VAL A 60 13.140 -1.178 -2.620 1.00 0.00 O ATOM 852 CB VAL A 60 10.534 -2.292 -1.228 1.00 0.00 C ATOM 853 CG1 VAL A 60 9.029 -2.511 -1.201 1.00 0.00 C ATOM 854 CG2 VAL A 60 11.242 -3.291 -0.326 1.00 0.00 C ATOM 0 H VAL A 60 10.211 -4.306 -2.676 1.00 0.00 H new ATOM 0 HA VAL A 60 10.656 -1.575 -3.260 1.00 0.00 H new ATOM 0 HB VAL A 60 10.738 -1.289 -0.852 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.669 -2.436 -0.175 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.540 -1.753 -1.814 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.798 -3.501 -1.595 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.852 -3.206 0.688 1.00 0.00 H new ATOM 0 HG22 VAL A 60 11.071 -4.301 -0.697 1.00 0.00 H new ATOM 0 HG23 VAL A 60 12.312 -3.083 -0.322 1.00 0.00 H new ATOM 864 N ILE A 61 13.263 -3.425 -2.649 1.00 0.00 N ATOM 865 CA ILE A 61 14.720 -3.454 -2.628 1.00 0.00 C ATOM 866 C ILE A 61 15.300 -2.878 -3.915 1.00 0.00 C ATOM 867 O ILE A 61 16.437 -2.409 -3.940 1.00 0.00 O ATOM 868 CB ILE A 61 15.251 -4.887 -2.436 1.00 0.00 C ATOM 869 CG1 ILE A 61 16.766 -4.868 -2.220 1.00 0.00 C ATOM 870 CG2 ILE A 61 14.893 -5.751 -3.636 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.303 -6.135 -1.593 1.00 0.00 C ATOM 0 H ILE A 61 12.823 -4.345 -2.667 1.00 0.00 H new ATOM 0 HA ILE A 61 15.036 -2.841 -1.784 1.00 0.00 H new ATOM 0 HB ILE A 61 14.781 -5.317 -1.551 1.00 0.00 H new ATOM 0 HG12 ILE A 61 17.260 -4.709 -3.179 1.00 0.00 H new ATOM 0 HG13 ILE A 61 17.024 -4.020 -1.585 1.00 0.00 H new ATOM 0 HG21 ILE A 61 15.275 -6.760 -3.485 1.00 0.00 H new ATOM 0 HG22 ILE A 61 13.809 -5.787 -3.748 1.00 0.00 H new ATOM 0 HG23 ILE A 61 15.337 -5.326 -4.536 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.383 -6.051 -1.470 1.00 0.00 H new ATOM 0 HD12 ILE A 61 16.837 -6.285 -0.619 1.00 0.00 H new ATOM 0 HD13 ILE A 61 17.077 -6.984 -2.238 1.00 0.00 H new ATOM 883 N ASN A 62 14.508 -2.914 -4.983 1.00 0.00 N ATOM 884 CA ASN A 62 14.943 -2.393 -6.274 1.00 0.00 C ATOM 885 C ASN A 62 14.632 -0.905 -6.393 1.00 0.00 C ATOM 886 O ASN A 62 15.456 -0.123 -6.868 1.00 0.00 O ATOM 887 CB ASN A 62 14.263 -3.160 -7.411 1.00 0.00 C ATOM 888 CG ASN A 62 14.797 -4.572 -7.555 1.00 0.00 C ATOM 889 OD1 ASN A 62 15.799 -4.803 -8.231 1.00 0.00 O ATOM 890 ND2 ASN A 62 14.126 -5.526 -6.919 1.00 0.00 N ATOM 0 H ASN A 62 13.563 -3.298 -4.979 1.00 0.00 H new ATOM 0 HA ASN A 62 16.022 -2.527 -6.347 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.189 -3.197 -7.229 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.409 -2.622 -8.347 1.00 0.00 H new ATOM 0 HD21 ASN A 62 14.437 -6.496 -6.980 1.00 0.00 H new ATOM 0 HD22 ASN A 62 13.300 -5.289 -6.369 1.00 0.00 H new ATOM 897 N VAL A 63 13.437 -0.519 -5.957 1.00 0.00 N ATOM 898 CA VAL A 63 13.017 0.877 -6.013 1.00 0.00 C ATOM 899 C VAL A 63 14.039 1.785 -5.339 1.00 0.00 C ATOM 900 O VAL A 63 14.581 1.473 -4.279 1.00 0.00 O ATOM 901 CB VAL A 63 11.646 1.077 -5.340 1.00 0.00 C ATOM 902 CG1 VAL A 63 11.217 2.534 -5.425 1.00 0.00 C ATOM 903 CG2 VAL A 63 10.604 0.168 -5.974 1.00 0.00 C ATOM 0 H VAL A 63 12.743 -1.153 -5.561 1.00 0.00 H new ATOM 0 HA VAL A 63 12.938 1.143 -7.067 1.00 0.00 H new ATOM 0 HB VAL A 63 11.735 0.810 -4.287 1.00 0.00 H new ATOM 0 HG11 VAL A 63 10.246 2.656 -4.944 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.953 3.160 -4.921 1.00 0.00 H new ATOM 0 HG13 VAL A 63 11.144 2.831 -6.471 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.641 0.322 -5.486 1.00 0.00 H new ATOM 0 HG22 VAL A 63 10.515 0.401 -7.035 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.908 -0.872 -5.856 1.00 0.00 H new ATOM 913 N PRO A 64 14.310 2.939 -5.968 1.00 0.00 N ATOM 914 CA PRO A 64 15.268 3.918 -5.446 1.00 0.00 C ATOM 915 C PRO A 64 14.762 4.610 -4.186 1.00 0.00 C ATOM 916 O PRO A 64 13.575 4.547 -3.865 1.00 0.00 O ATOM 917 CB PRO A 64 15.404 4.925 -6.591 1.00 0.00 C ATOM 918 CG PRO A 64 14.125 4.815 -7.347 1.00 0.00 C ATOM 919 CD PRO A 64 13.701 3.376 -7.235 1.00 0.00 C ATOM 0 HA PRO A 64 16.209 3.452 -5.155 1.00 0.00 H new ATOM 0 HB2 PRO A 64 15.555 5.936 -6.213 1.00 0.00 H new ATOM 0 HB3 PRO A 64 16.260 4.691 -7.224 1.00 0.00 H new ATOM 0 HG2 PRO A 64 13.367 5.479 -6.931 1.00 0.00 H new ATOM 0 HG3 PRO A 64 14.262 5.102 -8.390 1.00 0.00 H new ATOM 0 HD2 PRO A 64 12.616 3.277 -7.214 1.00 0.00 H new ATOM 0 HD3 PRO A 64 14.059 2.785 -8.078 1.00 0.00 H new ATOM 927 N SER A 65 15.669 5.272 -3.474 1.00 0.00 N ATOM 928 CA SER A 65 15.315 5.973 -2.246 1.00 0.00 C ATOM 929 C SER A 65 14.717 7.342 -2.556 1.00 0.00 C ATOM 930 O SER A 65 14.974 8.319 -1.851 1.00 0.00 O ATOM 931 CB SER A 65 16.546 6.132 -1.351 1.00 0.00 C ATOM 932 OG SER A 65 16.685 5.028 -0.474 1.00 0.00 O ATOM 0 H SER A 65 16.655 5.337 -3.727 1.00 0.00 H new ATOM 0 HA SER A 65 14.567 5.379 -1.720 1.00 0.00 H new ATOM 0 HB2 SER A 65 17.439 6.224 -1.969 1.00 0.00 H new ATOM 0 HB3 SER A 65 16.462 7.052 -0.772 1.00 0.00 H new ATOM 0 HG SER A 65 17.480 5.153 0.086 1.00 0.00 H new ATOM 938 N LEU A 66 13.917 7.406 -3.615 1.00 0.00 N ATOM 939 CA LEU A 66 13.281 8.655 -4.020 1.00 0.00 C ATOM 940 C LEU A 66 11.768 8.488 -4.118 1.00 0.00 C ATOM 941 O LEU A 66 11.275 7.455 -4.571 1.00 0.00 O ATOM 942 CB LEU A 66 13.843 9.124 -5.363 1.00 0.00 C ATOM 943 CG LEU A 66 15.296 9.599 -5.353 1.00 0.00 C ATOM 944 CD1 LEU A 66 15.656 10.243 -6.684 1.00 0.00 C ATOM 945 CD2 LEU A 66 15.531 10.572 -4.207 1.00 0.00 C ATOM 0 H LEU A 66 13.693 6.607 -4.209 1.00 0.00 H new ATOM 0 HA LEU A 66 13.496 9.407 -3.261 1.00 0.00 H new ATOM 0 HB2 LEU A 66 13.754 8.305 -6.077 1.00 0.00 H new ATOM 0 HB3 LEU A 66 13.218 9.938 -5.731 1.00 0.00 H new ATOM 0 HG LEU A 66 15.941 8.733 -5.205 1.00 0.00 H new ATOM 0 HD11 LEU A 66 16.694 10.575 -6.659 1.00 0.00 H new ATOM 0 HD12 LEU A 66 15.527 9.517 -7.486 1.00 0.00 H new ATOM 0 HD13 LEU A 66 15.005 11.099 -6.862 1.00 0.00 H new ATOM 0 HD21 LEU A 66 16.571 10.900 -4.215 1.00 0.00 H new ATOM 0 HD22 LEU A 66 14.877 11.436 -4.324 1.00 0.00 H new ATOM 0 HD23 LEU A 66 15.314 10.078 -3.260 1.00 0.00 H new ATOM 957 N CYS A 67 11.036 9.512 -3.693 1.00 0.00 N ATOM 958 CA CYS A 67 9.579 9.482 -3.735 1.00 0.00 C ATOM 959 C CYS A 67 9.008 10.892 -3.852 1.00 0.00 C ATOM 960 O CYS A 67 9.674 11.872 -3.518 1.00 0.00 O ATOM 961 CB CYS A 67 9.027 8.798 -2.483 1.00 0.00 C ATOM 962 SG CYS A 67 7.243 8.437 -2.559 1.00 0.00 S ATOM 0 H CYS A 67 11.429 10.374 -3.315 1.00 0.00 H new ATOM 0 HA CYS A 67 9.277 8.914 -4.615 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.569 7.866 -2.322 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.222 9.433 -1.619 1.00 0.00 H new ATOM 0 HG CYS A 67 6.932 7.589 -1.624 1.00 0.00 H new