USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 240 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 32 CYS SG : rot 41:sc= 0.498 USER MOD Set 1.2: A 34 CYS SG : rot -89:sc= 1 USER MOD Set 1.3: A 36 SER OG : rot 90:sc= 1.36 USER MOD Set 2.1: A 18 CYS SG : rot -20:sc= 0.194 USER MOD Set 2.2: A 21 CYS SG : rot -40:sc= -1.77 USER MOD Set 2.3: A 39 CYS SG : rot -128:sc= -1.36 USER MOD Set 2.4: A 42 HIS : no HE2:sc= -1.29 K(o=-4.2,f=-19!) USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=0.67) USER MOD Single : A 20 SER OG : rot -130:sc= -0.297 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 169:sc= -1.36 (180deg=-1.69) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.432) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 197 N ASN A 16 -6.049 -1.117 0.935 1.00 0.00 N ATOM 198 CA ASN A 16 -5.708 -2.509 1.204 1.00 0.00 C ATOM 199 C ASN A 16 -5.060 -3.156 -0.017 1.00 0.00 C ATOM 200 O ASN A 16 -5.732 -3.808 -0.817 1.00 0.00 O ATOM 201 CB ASN A 16 -6.959 -3.293 1.606 1.00 0.00 C ATOM 202 CG ASN A 16 -8.211 -2.774 0.926 1.00 0.00 C ATOM 203 OD1 ASN A 16 -8.345 -2.853 -0.296 1.00 0.00 O ATOM 204 ND2 ASN A 16 -9.134 -2.239 1.716 1.00 0.00 N ATOM 0 HA ASN A 16 -4.993 -2.530 2.027 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.822 -4.345 1.354 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.087 -3.238 2.687 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -9.997 -1.872 1.316 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.980 -2.195 2.723 1.00 0.00 H new ATOM 211 N ARG A 17 -3.751 -2.971 -0.153 1.00 0.00 N ATOM 212 CA ARG A 17 -3.012 -3.536 -1.275 1.00 0.00 C ATOM 213 C ARG A 17 -1.508 -3.375 -1.072 1.00 0.00 C ATOM 214 O ARG A 17 -1.061 -2.501 -0.329 1.00 0.00 O ATOM 215 CB ARG A 17 -3.436 -2.863 -2.582 1.00 0.00 C ATOM 216 CG ARG A 17 -4.677 -3.476 -3.209 1.00 0.00 C ATOM 217 CD ARG A 17 -4.725 -3.230 -4.708 1.00 0.00 C ATOM 218 NE ARG A 17 -6.090 -3.271 -5.227 1.00 0.00 N ATOM 219 CZ ARG A 17 -6.703 -4.390 -5.594 1.00 0.00 C ATOM 220 NH1 ARG A 17 -6.076 -5.555 -5.500 1.00 0.00 N ATOM 221 NH2 ARG A 17 -7.946 -4.346 -6.057 1.00 0.00 N ATOM 0 H ARG A 17 -3.181 -2.434 0.500 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.242 -4.600 -1.330 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.620 -1.805 -2.393 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.613 -2.921 -3.294 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.692 -4.548 -3.015 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.567 -3.055 -2.742 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.282 -2.259 -4.930 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.121 -3.980 -5.218 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.600 -2.392 -5.312 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.121 -5.593 -5.145 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.549 -6.413 -5.783 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.431 -3.452 -6.131 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.416 -5.206 -6.339 1.00 0.00 H new ATOM 235 N CYS A 18 -0.732 -4.224 -1.738 1.00 0.00 N ATOM 236 CA CYS A 18 0.721 -4.178 -1.631 1.00 0.00 C ATOM 237 C CYS A 18 1.315 -3.251 -2.687 1.00 0.00 C ATOM 238 O CYS A 18 0.944 -3.310 -3.860 1.00 0.00 O ATOM 239 CB CYS A 18 1.309 -5.583 -1.780 1.00 0.00 C ATOM 240 SG CYS A 18 3.099 -5.678 -1.454 1.00 0.00 S ATOM 0 H CYS A 18 -1.086 -4.953 -2.358 1.00 0.00 H new ATOM 0 HA CYS A 18 0.976 -3.788 -0.646 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.790 -6.257 -1.098 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.115 -5.941 -2.791 1.00 0.00 H new ATOM 0 HG CYS A 18 3.624 -4.494 -1.568 1.00 0.00 H new ATOM 245 N PHE A 19 2.240 -2.396 -2.264 1.00 0.00 N ATOM 246 CA PHE A 19 2.885 -1.456 -3.173 1.00 0.00 C ATOM 247 C PHE A 19 4.019 -2.132 -3.939 1.00 0.00 C ATOM 248 O PHE A 19 4.935 -1.469 -4.425 1.00 0.00 O ATOM 249 CB PHE A 19 3.426 -0.253 -2.397 1.00 0.00 C ATOM 250 CG PHE A 19 3.868 0.880 -3.278 1.00 0.00 C ATOM 251 CD1 PHE A 19 2.939 1.742 -3.839 1.00 0.00 C ATOM 252 CD2 PHE A 19 5.212 1.082 -3.548 1.00 0.00 C ATOM 253 CE1 PHE A 19 3.342 2.786 -4.650 1.00 0.00 C ATOM 254 CE2 PHE A 19 5.621 2.124 -4.358 1.00 0.00 C ATOM 255 CZ PHE A 19 4.685 2.976 -4.911 1.00 0.00 C ATOM 0 H PHE A 19 2.560 -2.335 -1.297 1.00 0.00 H new ATOM 0 HA PHE A 19 2.139 -1.112 -3.890 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.655 0.107 -1.716 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.267 -0.575 -1.784 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.888 1.596 -3.640 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.948 0.417 -3.120 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.608 3.452 -5.079 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.672 2.272 -4.559 1.00 0.00 H new ATOM 0 HZ PHE A 19 5.003 3.789 -5.546 1.00 0.00 H new ATOM 265 N SER A 20 3.948 -3.455 -4.042 1.00 0.00 N ATOM 266 CA SER A 20 4.970 -4.222 -4.745 1.00 0.00 C ATOM 267 C SER A 20 4.333 -5.264 -5.660 1.00 0.00 C ATOM 268 O SER A 20 4.793 -5.488 -6.781 1.00 0.00 O ATOM 269 CB SER A 20 5.903 -4.907 -3.745 1.00 0.00 C ATOM 270 OG SER A 20 6.999 -4.071 -3.415 1.00 0.00 O ATOM 0 H SER A 20 3.194 -4.018 -3.648 1.00 0.00 H new ATOM 0 HA SER A 20 5.550 -3.532 -5.357 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.349 -5.160 -2.841 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.269 -5.843 -4.167 1.00 0.00 H new ATOM 0 HG SER A 20 7.835 -4.574 -3.510 1.00 0.00 H new ATOM 276 N CYS A 21 3.273 -5.900 -5.174 1.00 0.00 N ATOM 277 CA CYS A 21 2.571 -6.919 -5.945 1.00 0.00 C ATOM 278 C CYS A 21 1.102 -6.549 -6.126 1.00 0.00 C ATOM 279 O CYS A 21 0.364 -7.229 -6.838 1.00 0.00 O ATOM 280 CB CYS A 21 2.685 -8.279 -5.253 1.00 0.00 C ATOM 281 SG CYS A 21 2.280 -8.247 -3.477 1.00 0.00 S ATOM 0 H CYS A 21 2.881 -5.728 -4.248 1.00 0.00 H new ATOM 0 HA CYS A 21 3.035 -6.979 -6.929 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.022 -8.986 -5.753 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.701 -8.653 -5.376 1.00 0.00 H new ATOM 0 HG CYS A 21 2.771 -7.170 -2.939 1.00 0.00 H new ATOM 286 N ASN A 22 0.686 -5.467 -5.477 1.00 0.00 N ATOM 287 CA ASN A 22 -0.695 -5.006 -5.566 1.00 0.00 C ATOM 288 C ASN A 22 -1.651 -6.034 -4.969 1.00 0.00 C ATOM 289 O ASN A 22 -2.828 -6.086 -5.326 1.00 0.00 O ATOM 290 CB ASN A 22 -1.070 -4.731 -7.023 1.00 0.00 C ATOM 291 CG ASN A 22 -0.802 -3.294 -7.428 1.00 0.00 C ATOM 292 OD1 ASN A 22 0.346 -2.897 -7.624 1.00 0.00 O ATOM 293 ND2 ASN A 22 -1.865 -2.508 -7.554 1.00 0.00 N ATOM 0 H ASN A 22 1.285 -4.893 -4.884 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.780 -4.081 -4.995 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.506 -5.400 -7.673 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.126 -4.957 -7.172 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.748 -1.531 -7.824 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.798 -2.881 -7.381 1.00 0.00 H new ATOM 300 N LYS A 23 -1.137 -6.852 -4.056 1.00 0.00 N ATOM 301 CA LYS A 23 -1.944 -7.878 -3.406 1.00 0.00 C ATOM 302 C LYS A 23 -2.732 -7.293 -2.239 1.00 0.00 C ATOM 303 O LYS A 23 -2.159 -6.917 -1.216 1.00 0.00 O ATOM 304 CB LYS A 23 -1.053 -9.020 -2.913 1.00 0.00 C ATOM 305 CG LYS A 23 -1.681 -9.846 -1.804 1.00 0.00 C ATOM 306 CD LYS A 23 -0.888 -11.114 -1.535 1.00 0.00 C ATOM 307 CE LYS A 23 0.171 -10.894 -0.467 1.00 0.00 C ATOM 308 NZ LYS A 23 -0.368 -11.116 0.903 1.00 0.00 N ATOM 0 H LYS A 23 -0.165 -6.824 -3.750 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.651 -8.267 -4.139 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.817 -9.674 -3.753 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.110 -8.606 -2.557 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.737 -9.251 -0.893 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.703 -10.106 -2.078 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.565 -11.908 -1.219 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.412 -11.449 -2.457 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.008 -11.569 -0.642 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.559 -9.878 -0.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.417 -11.141 1.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.017 -10.342 1.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.880 -12.021 0.932 1.00 0.00 H new ATOM 322 N LYS A 24 -4.049 -7.220 -2.397 1.00 0.00 N ATOM 323 CA LYS A 24 -4.917 -6.684 -1.355 1.00 0.00 C ATOM 324 C LYS A 24 -4.472 -7.161 0.023 1.00 0.00 C ATOM 325 O LYS A 24 -4.548 -8.350 0.334 1.00 0.00 O ATOM 326 CB LYS A 24 -6.368 -7.100 -1.607 1.00 0.00 C ATOM 327 CG LYS A 24 -6.619 -8.584 -1.404 1.00 0.00 C ATOM 328 CD LYS A 24 -7.950 -9.011 -1.999 1.00 0.00 C ATOM 329 CE LYS A 24 -9.094 -8.792 -1.020 1.00 0.00 C ATOM 330 NZ LYS A 24 -10.386 -8.557 -1.722 1.00 0.00 N ATOM 0 H LYS A 24 -4.539 -7.526 -3.238 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.847 -5.597 -1.383 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.020 -6.535 -0.941 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.643 -6.830 -2.627 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.813 -9.156 -1.864 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.605 -8.814 -0.339 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.139 -8.448 -2.913 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.904 -10.064 -2.277 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.187 -9.662 -0.369 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.867 -7.939 -0.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.141 -8.412 -1.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.306 -7.713 -2.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.615 -9.382 -2.312 1.00 0.00 H new ATOM 344 N VAL A 25 -4.008 -6.227 0.847 1.00 0.00 N ATOM 345 CA VAL A 25 -3.553 -6.553 2.194 1.00 0.00 C ATOM 346 C VAL A 25 -4.618 -6.213 3.231 1.00 0.00 C ATOM 347 O VAL A 25 -4.313 -6.006 4.405 1.00 0.00 O ATOM 348 CB VAL A 25 -2.254 -5.803 2.544 1.00 0.00 C ATOM 349 CG1 VAL A 25 -1.118 -6.251 1.638 1.00 0.00 C ATOM 350 CG2 VAL A 25 -2.464 -4.299 2.446 1.00 0.00 C ATOM 0 H VAL A 25 -3.937 -5.238 0.606 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.361 -7.626 2.213 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.983 -6.043 3.572 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.209 -5.710 1.900 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.953 -7.321 1.764 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.377 -6.043 0.600 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.536 -3.785 2.697 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.760 -4.038 1.430 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.246 -3.995 3.141 1.00 0.00 H new ATOM 360 N GLY A 26 -5.871 -6.157 2.788 1.00 0.00 N ATOM 361 CA GLY A 26 -6.963 -5.843 3.691 1.00 0.00 C ATOM 362 C GLY A 26 -6.571 -4.823 4.742 1.00 0.00 C ATOM 363 O GLY A 26 -5.799 -3.904 4.468 1.00 0.00 O ATOM 0 H GLY A 26 -6.149 -6.323 1.821 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.807 -5.462 3.117 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.298 -6.756 4.183 1.00 0.00 H new ATOM 367 N VAL A 27 -7.107 -4.983 5.948 1.00 0.00 N ATOM 368 CA VAL A 27 -6.809 -4.069 7.044 1.00 0.00 C ATOM 369 C VAL A 27 -5.751 -4.651 7.974 1.00 0.00 C ATOM 370 O VAL A 27 -5.720 -4.343 9.165 1.00 0.00 O ATOM 371 CB VAL A 27 -8.073 -3.743 7.862 1.00 0.00 C ATOM 372 CG1 VAL A 27 -9.146 -3.137 6.970 1.00 0.00 C ATOM 373 CG2 VAL A 27 -8.591 -4.991 8.560 1.00 0.00 C ATOM 0 H VAL A 27 -7.750 -5.737 6.190 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.428 -3.151 6.596 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.812 -3.009 8.624 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -10.031 -2.914 7.566 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.769 -2.218 6.521 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.407 -3.845 6.183 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.484 -4.743 9.133 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.836 -5.749 7.816 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.824 -5.377 9.232 1.00 0.00 H new ATOM 383 N MET A 28 -4.885 -5.494 7.421 1.00 0.00 N ATOM 384 CA MET A 28 -3.823 -6.119 8.201 1.00 0.00 C ATOM 385 C MET A 28 -2.489 -6.040 7.466 1.00 0.00 C ATOM 386 O MET A 28 -1.611 -6.878 7.662 1.00 0.00 O ATOM 387 CB MET A 28 -4.170 -7.580 8.497 1.00 0.00 C ATOM 388 CG MET A 28 -5.390 -7.746 9.388 1.00 0.00 C ATOM 389 SD MET A 28 -5.647 -9.456 9.902 1.00 0.00 S ATOM 390 CE MET A 28 -7.237 -9.800 9.153 1.00 0.00 C ATOM 0 H MET A 28 -4.898 -5.760 6.436 1.00 0.00 H new ATOM 0 HA MET A 28 -3.731 -5.577 9.142 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.344 -8.101 7.556 1.00 0.00 H new ATOM 0 HB3 MET A 28 -3.314 -8.059 8.973 1.00 0.00 H new ATOM 0 HG2 MET A 28 -5.278 -7.118 10.272 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.274 -7.394 8.857 1.00 0.00 H new ATOM 0 HE1 MET A 28 -7.533 -10.824 9.382 1.00 0.00 H new ATOM 0 HE2 MET A 28 -7.982 -9.110 9.548 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.165 -9.676 8.072 1.00 0.00 H new ATOM 400 N GLY A 29 -2.345 -5.026 6.618 1.00 0.00 N ATOM 401 CA GLY A 29 -1.116 -4.856 5.866 1.00 0.00 C ATOM 402 C GLY A 29 -0.040 -4.149 6.666 1.00 0.00 C ATOM 403 O GLY A 29 -0.270 -3.740 7.804 1.00 0.00 O ATOM 0 H GLY A 29 -3.058 -4.319 6.439 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.748 -5.833 5.552 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.324 -4.287 4.960 1.00 0.00 H new ATOM 407 N PHE A 30 1.140 -4.007 6.071 1.00 0.00 N ATOM 408 CA PHE A 30 2.257 -3.347 6.737 1.00 0.00 C ATOM 409 C PHE A 30 2.536 -1.984 6.110 1.00 0.00 C ATOM 410 O PHE A 30 3.136 -1.891 5.039 1.00 0.00 O ATOM 411 CB PHE A 30 3.511 -4.221 6.662 1.00 0.00 C ATOM 412 CG PHE A 30 3.567 -5.281 7.725 1.00 0.00 C ATOM 413 CD1 PHE A 30 3.021 -6.535 7.501 1.00 0.00 C ATOM 414 CD2 PHE A 30 4.165 -5.024 8.948 1.00 0.00 C ATOM 415 CE1 PHE A 30 3.071 -7.513 8.476 1.00 0.00 C ATOM 416 CE2 PHE A 30 4.219 -5.999 9.927 1.00 0.00 C ATOM 417 CZ PHE A 30 3.670 -7.244 9.691 1.00 0.00 C ATOM 0 H PHE A 30 1.347 -4.340 5.129 1.00 0.00 H new ATOM 0 HA PHE A 30 1.987 -3.198 7.783 1.00 0.00 H new ATOM 0 HB2 PHE A 30 3.554 -4.697 5.683 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.393 -3.586 6.747 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.551 -6.750 6.553 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.594 -4.051 9.139 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.642 -8.486 8.288 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.690 -5.787 10.875 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.709 -8.006 10.455 1.00 0.00 H new ATOM 427 N LYS A 31 2.094 -0.928 6.785 1.00 0.00 N ATOM 428 CA LYS A 31 2.294 0.431 6.297 1.00 0.00 C ATOM 429 C LYS A 31 3.674 0.952 6.688 1.00 0.00 C ATOM 430 O LYS A 31 4.053 0.915 7.859 1.00 0.00 O ATOM 431 CB LYS A 31 1.211 1.359 6.851 1.00 0.00 C ATOM 432 CG LYS A 31 1.139 2.701 6.142 1.00 0.00 C ATOM 433 CD LYS A 31 0.371 3.724 6.963 1.00 0.00 C ATOM 434 CE LYS A 31 1.301 4.538 7.850 1.00 0.00 C ATOM 435 NZ LYS A 31 1.441 3.936 9.205 1.00 0.00 N ATOM 0 H LYS A 31 1.595 -0.988 7.672 1.00 0.00 H new ATOM 0 HA LYS A 31 2.226 0.413 5.209 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.244 0.863 6.771 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.396 1.527 7.912 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.148 3.068 5.952 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.658 2.576 5.172 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.175 4.392 6.296 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.369 3.215 7.580 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.282 4.608 7.380 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.918 5.554 7.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.801 4.652 9.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.514 3.597 9.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 2.107 3.138 9.163 1.00 0.00 H new ATOM 449 N CYS A 32 4.420 1.438 5.702 1.00 0.00 N ATOM 450 CA CYS A 32 5.756 1.968 5.943 1.00 0.00 C ATOM 451 C CYS A 32 5.694 3.438 6.348 1.00 0.00 C ATOM 452 O CYS A 32 4.695 4.117 6.111 1.00 0.00 O ATOM 453 CB CYS A 32 6.624 1.808 4.694 1.00 0.00 C ATOM 454 SG CYS A 32 8.286 2.538 4.844 1.00 0.00 S ATOM 0 H CYS A 32 4.121 1.476 4.727 1.00 0.00 H new ATOM 0 HA CYS A 32 6.201 1.403 6.762 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.724 0.746 4.468 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.112 2.267 3.848 1.00 0.00 H new ATOM 0 HG CYS A 32 8.765 2.288 6.026 1.00 0.00 H new ATOM 459 N LYS A 33 6.769 3.923 6.960 1.00 0.00 N ATOM 460 CA LYS A 33 6.839 5.312 7.397 1.00 0.00 C ATOM 461 C LYS A 33 6.643 6.263 6.221 1.00 0.00 C ATOM 462 O LYS A 33 6.163 7.385 6.389 1.00 0.00 O ATOM 463 CB LYS A 33 8.185 5.589 8.071 1.00 0.00 C ATOM 464 CG LYS A 33 8.189 5.302 9.563 1.00 0.00 C ATOM 465 CD LYS A 33 9.505 5.707 10.205 1.00 0.00 C ATOM 466 CE LYS A 33 9.755 4.938 11.494 1.00 0.00 C ATOM 467 NZ LYS A 33 9.191 5.642 12.678 1.00 0.00 N ATOM 0 H LYS A 33 7.604 3.374 7.165 1.00 0.00 H new ATOM 0 HA LYS A 33 6.037 5.481 8.116 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.954 4.983 7.591 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.455 6.633 7.910 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.370 5.840 10.040 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.013 4.239 9.731 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.323 5.526 9.507 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.495 6.777 10.414 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.311 3.945 11.416 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.827 4.798 11.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 9.382 5.086 13.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.632 6.579 12.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 8.164 5.753 12.559 1.00 0.00 H new ATOM 481 N CYS A 34 7.016 5.808 5.029 1.00 0.00 N ATOM 482 CA CYS A 34 6.881 6.617 3.824 1.00 0.00 C ATOM 483 C CYS A 34 5.412 6.894 3.517 1.00 0.00 C ATOM 484 O CYS A 34 5.057 7.976 3.051 1.00 0.00 O ATOM 485 CB CYS A 34 7.538 5.913 2.635 1.00 0.00 C ATOM 486 SG CYS A 34 6.861 4.259 2.283 1.00 0.00 S ATOM 0 H CYS A 34 7.414 4.882 4.872 1.00 0.00 H new ATOM 0 HA CYS A 34 7.384 7.568 3.997 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.423 6.537 1.749 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.607 5.823 2.825 1.00 0.00 H new ATOM 0 HG CYS A 34 7.511 3.368 2.971 1.00 0.00 H new ATOM 491 N GLY A 35 4.561 5.906 3.782 1.00 0.00 N ATOM 492 CA GLY A 35 3.141 6.062 3.528 1.00 0.00 C ATOM 493 C GLY A 35 2.631 5.099 2.475 1.00 0.00 C ATOM 494 O GLY A 35 1.706 5.418 1.728 1.00 0.00 O ATOM 0 H GLY A 35 4.830 5.001 4.168 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.590 5.906 4.456 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.943 7.085 3.207 1.00 0.00 H new ATOM 498 N SER A 36 3.236 3.917 2.414 1.00 0.00 N ATOM 499 CA SER A 36 2.841 2.906 1.440 1.00 0.00 C ATOM 500 C SER A 36 2.381 1.630 2.138 1.00 0.00 C ATOM 501 O SER A 36 2.823 1.319 3.245 1.00 0.00 O ATOM 502 CB SER A 36 4.005 2.594 0.497 1.00 0.00 C ATOM 503 OG SER A 36 4.670 3.780 0.097 1.00 0.00 O ATOM 0 H SER A 36 4.001 3.636 3.027 1.00 0.00 H new ATOM 0 HA SER A 36 2.008 3.302 0.859 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.710 1.928 0.993 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.634 2.067 -0.382 1.00 0.00 H new ATOM 0 HG SER A 36 5.386 3.985 0.735 1.00 0.00 H new ATOM 509 N THR A 37 1.490 0.893 1.483 1.00 0.00 N ATOM 510 CA THR A 37 0.968 -0.349 2.040 1.00 0.00 C ATOM 511 C THR A 37 1.621 -1.562 1.387 1.00 0.00 C ATOM 512 O THR A 37 1.801 -1.602 0.169 1.00 0.00 O ATOM 513 CB THR A 37 -0.559 -0.445 1.864 1.00 0.00 C ATOM 514 OG1 THR A 37 -1.173 0.799 2.218 1.00 0.00 O ATOM 515 CG2 THR A 37 -1.134 -1.563 2.722 1.00 0.00 C ATOM 0 H THR A 37 1.115 1.135 0.566 1.00 0.00 H new ATOM 0 HA THR A 37 1.204 -0.342 3.104 1.00 0.00 H new ATOM 0 HB THR A 37 -0.768 -0.667 0.818 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.144 0.730 2.102 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.214 -1.611 2.581 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.687 -2.513 2.429 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.914 -1.366 3.771 1.00 0.00 H new ATOM 523 N PHE A 38 1.973 -2.550 2.203 1.00 0.00 N ATOM 524 CA PHE A 38 2.607 -3.764 1.704 1.00 0.00 C ATOM 525 C PHE A 38 1.975 -5.004 2.330 1.00 0.00 C ATOM 526 O PHE A 38 1.242 -4.911 3.315 1.00 0.00 O ATOM 527 CB PHE A 38 4.108 -3.739 1.998 1.00 0.00 C ATOM 528 CG PHE A 38 4.785 -2.473 1.555 1.00 0.00 C ATOM 529 CD1 PHE A 38 5.211 -2.321 0.245 1.00 0.00 C ATOM 530 CD2 PHE A 38 4.994 -1.435 2.449 1.00 0.00 C ATOM 531 CE1 PHE A 38 5.834 -1.158 -0.164 1.00 0.00 C ATOM 532 CE2 PHE A 38 5.617 -0.269 2.045 1.00 0.00 C ATOM 533 CZ PHE A 38 6.036 -0.130 0.736 1.00 0.00 C ATOM 0 H PHE A 38 1.830 -2.533 3.213 1.00 0.00 H new ATOM 0 HA PHE A 38 2.456 -3.806 0.625 1.00 0.00 H new ATOM 0 HB2 PHE A 38 4.262 -3.868 3.069 1.00 0.00 H new ATOM 0 HB3 PHE A 38 4.581 -4.587 1.503 1.00 0.00 H new ATOM 0 HD1 PHE A 38 5.054 -3.121 -0.464 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.666 -1.538 3.473 1.00 0.00 H new ATOM 0 HE1 PHE A 38 6.163 -1.053 -1.187 1.00 0.00 H new ATOM 0 HE2 PHE A 38 5.776 0.532 2.752 1.00 0.00 H new ATOM 0 HZ PHE A 38 6.521 0.781 0.417 1.00 0.00 H new ATOM 543 N CYS A 39 2.264 -6.165 1.751 1.00 0.00 N ATOM 544 CA CYS A 39 1.725 -7.424 2.250 1.00 0.00 C ATOM 545 C CYS A 39 2.710 -8.100 3.199 1.00 0.00 C ATOM 546 O CYS A 39 2.783 -9.326 3.266 1.00 0.00 O ATOM 547 CB CYS A 39 1.399 -8.360 1.084 1.00 0.00 C ATOM 548 SG CYS A 39 2.864 -9.087 0.282 1.00 0.00 S ATOM 0 H CYS A 39 2.869 -6.259 0.935 1.00 0.00 H new ATOM 0 HA CYS A 39 0.810 -7.206 2.800 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.759 -9.165 1.446 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.826 -7.808 0.339 1.00 0.00 H new ATOM 0 HG CYS A 39 2.804 -8.882 -1.000 1.00 0.00 H new ATOM 553 N GLY A 40 3.468 -7.289 3.932 1.00 0.00 N ATOM 554 CA GLY A 40 4.439 -7.826 4.868 1.00 0.00 C ATOM 555 C GLY A 40 5.715 -8.277 4.185 1.00 0.00 C ATOM 556 O GLY A 40 6.813 -8.039 4.686 1.00 0.00 O ATOM 0 H GLY A 40 3.427 -6.271 3.894 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.678 -7.068 5.614 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.998 -8.669 5.400 1.00 0.00 H new ATOM 560 N SER A 41 5.570 -8.933 3.038 1.00 0.00 N ATOM 561 CA SER A 41 6.720 -9.424 2.287 1.00 0.00 C ATOM 562 C SER A 41 7.426 -8.281 1.565 1.00 0.00 C ATOM 563 O SER A 41 8.604 -8.411 1.237 1.00 0.00 O ATOM 564 CB SER A 41 6.281 -10.486 1.277 1.00 0.00 C ATOM 565 OG SER A 41 5.597 -11.549 1.919 1.00 0.00 O ATOM 0 H SER A 41 4.668 -9.137 2.608 1.00 0.00 H new ATOM 0 HA SER A 41 7.419 -9.871 2.993 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.633 -10.033 0.527 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.153 -10.875 0.752 1.00 0.00 H new ATOM 0 HG SER A 41 5.325 -12.214 1.252 1.00 0.00 H new ATOM 571 N HIS A 42 6.698 -7.197 1.336 1.00 0.00 N ATOM 572 CA HIS A 42 7.265 -6.045 0.656 1.00 0.00 C ATOM 573 C HIS A 42 7.171 -4.816 1.563 1.00 0.00 C ATOM 574 O HIS A 42 7.187 -3.671 1.112 1.00 0.00 O ATOM 575 CB HIS A 42 6.594 -5.832 -0.703 1.00 0.00 C ATOM 576 CG HIS A 42 6.481 -7.087 -1.535 1.00 0.00 C ATOM 577 ND1 HIS A 42 5.297 -7.488 -2.130 1.00 0.00 N ATOM 578 CD2 HIS A 42 7.415 -8.024 -1.866 1.00 0.00 C ATOM 579 CE1 HIS A 42 5.521 -8.617 -2.786 1.00 0.00 C ATOM 580 NE2 HIS A 42 6.834 -8.948 -2.621 1.00 0.00 N ATOM 0 H HIS A 42 5.721 -7.093 1.609 1.00 0.00 H new ATOM 0 HA HIS A 42 8.321 -6.222 0.451 1.00 0.00 H new ATOM 0 HB2 HIS A 42 5.596 -5.423 -0.544 1.00 0.00 H new ATOM 0 HB3 HIS A 42 7.159 -5.087 -1.263 1.00 0.00 H new ATOM 0 HD1 HIS A 42 4.404 -6.998 -2.073 1.00 0.00 H new ATOM 0 HD2 HIS A 42 8.452 -8.016 -1.565 1.00 0.00 H new ATOM 0 HE1 HIS A 42 4.792 -9.177 -3.352 1.00 0.00 H new ATOM 588 N ARG A 43 7.071 -5.083 2.861 1.00 0.00 N ATOM 589 CA ARG A 43 6.972 -4.020 3.853 1.00 0.00 C ATOM 590 C ARG A 43 8.325 -3.348 4.068 1.00 0.00 C ATOM 591 O ARG A 43 8.415 -2.297 4.703 1.00 0.00 O ATOM 592 CB ARG A 43 6.452 -4.577 5.179 1.00 0.00 C ATOM 593 CG ARG A 43 7.491 -5.369 5.957 1.00 0.00 C ATOM 594 CD ARG A 43 6.922 -5.905 7.261 1.00 0.00 C ATOM 595 NE ARG A 43 7.073 -4.951 8.357 1.00 0.00 N ATOM 596 CZ ARG A 43 7.238 -5.309 9.625 1.00 0.00 C ATOM 597 NH1 ARG A 43 7.274 -6.593 9.956 1.00 0.00 N ATOM 598 NH2 ARG A 43 7.369 -4.383 10.566 1.00 0.00 N ATOM 0 H ARG A 43 7.056 -6.026 3.250 1.00 0.00 H new ATOM 0 HA ARG A 43 6.270 -3.274 3.479 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.100 -3.751 5.797 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.592 -5.217 4.982 1.00 0.00 H new ATOM 0 HG2 ARG A 43 7.849 -6.198 5.347 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.351 -4.734 6.168 1.00 0.00 H new ATOM 0 HD2 ARG A 43 5.866 -6.139 7.127 1.00 0.00 H new ATOM 0 HD3 ARG A 43 7.424 -6.837 7.520 1.00 0.00 H new ATOM 0 HE ARG A 43 7.050 -3.955 8.136 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.175 -7.308 9.236 1.00 0.00 H new ATOM 0 HH12 ARG A 43 7.401 -6.865 10.931 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.343 -3.394 10.316 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.496 -4.660 11.540 1.00 0.00 H new ATOM 612 N TYR A 44 9.376 -3.962 3.534 1.00 0.00 N ATOM 613 CA TYR A 44 10.725 -3.425 3.669 1.00 0.00 C ATOM 614 C TYR A 44 10.959 -2.286 2.682 1.00 0.00 C ATOM 615 O TYR A 44 10.402 -2.257 1.584 1.00 0.00 O ATOM 616 CB TYR A 44 11.760 -4.529 3.447 1.00 0.00 C ATOM 617 CG TYR A 44 11.554 -5.739 4.330 1.00 0.00 C ATOM 618 CD1 TYR A 44 10.691 -6.761 3.952 1.00 0.00 C ATOM 619 CD2 TYR A 44 12.221 -5.860 5.543 1.00 0.00 C ATOM 620 CE1 TYR A 44 10.499 -7.867 4.756 1.00 0.00 C ATOM 621 CE2 TYR A 44 12.036 -6.964 6.352 1.00 0.00 C ATOM 622 CZ TYR A 44 11.174 -7.965 5.955 1.00 0.00 C ATOM 623 OH TYR A 44 10.987 -9.065 6.759 1.00 0.00 O ATOM 0 H TYR A 44 9.319 -4.832 3.004 1.00 0.00 H new ATOM 0 HA TYR A 44 10.834 -3.033 4.680 1.00 0.00 H new ATOM 0 HB2 TYR A 44 11.727 -4.842 2.403 1.00 0.00 H new ATOM 0 HB3 TYR A 44 12.756 -4.124 3.627 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.162 -6.689 3.013 1.00 0.00 H new ATOM 0 HD2 TYR A 44 12.895 -5.078 5.858 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.824 -8.651 4.448 1.00 0.00 H new ATOM 0 HE2 TYR A 44 12.564 -7.043 7.291 1.00 0.00 H new ATOM 0 HH TYR A 44 11.537 -8.978 7.565 1.00 0.00 H new ATOM 633 N PRO A 45 11.806 -1.325 3.080 1.00 0.00 N ATOM 634 CA PRO A 45 12.136 -0.166 2.245 1.00 0.00 C ATOM 635 C PRO A 45 12.982 -0.545 1.034 1.00 0.00 C ATOM 636 O PRO A 45 12.860 0.057 -0.032 1.00 0.00 O ATOM 637 CB PRO A 45 12.931 0.738 3.191 1.00 0.00 C ATOM 638 CG PRO A 45 13.511 -0.190 4.202 1.00 0.00 C ATOM 639 CD PRO A 45 12.506 -1.295 4.375 1.00 0.00 C ATOM 0 HA PRO A 45 11.244 0.305 1.832 1.00 0.00 H new ATOM 0 HB2 PRO A 45 13.712 1.281 2.658 1.00 0.00 H new ATOM 0 HB3 PRO A 45 12.288 1.483 3.660 1.00 0.00 H new ATOM 0 HG2 PRO A 45 14.470 -0.584 3.865 1.00 0.00 H new ATOM 0 HG3 PRO A 45 13.691 0.325 5.146 1.00 0.00 H new ATOM 0 HD2 PRO A 45 12.989 -2.247 4.593 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.821 -1.090 5.198 1.00 0.00 H new ATOM 647 N GLU A 46 13.839 -1.547 1.207 1.00 0.00 N ATOM 648 CA GLU A 46 14.705 -2.005 0.128 1.00 0.00 C ATOM 649 C GLU A 46 13.894 -2.704 -0.961 1.00 0.00 C ATOM 650 O GLU A 46 14.361 -2.870 -2.088 1.00 0.00 O ATOM 651 CB GLU A 46 15.775 -2.955 0.670 1.00 0.00 C ATOM 652 CG GLU A 46 15.206 -4.151 1.415 1.00 0.00 C ATOM 653 CD GLU A 46 16.224 -4.807 2.328 1.00 0.00 C ATOM 654 OE1 GLU A 46 17.319 -5.155 1.841 1.00 0.00 O ATOM 655 OE2 GLU A 46 15.924 -4.973 3.529 1.00 0.00 O ATOM 0 H GLU A 46 13.952 -2.056 2.084 1.00 0.00 H new ATOM 0 HA GLU A 46 15.191 -1.132 -0.308 1.00 0.00 H new ATOM 0 HB2 GLU A 46 16.386 -3.311 -0.159 1.00 0.00 H new ATOM 0 HB3 GLU A 46 16.435 -2.402 1.338 1.00 0.00 H new ATOM 0 HG2 GLU A 46 14.347 -3.832 2.005 1.00 0.00 H new ATOM 0 HG3 GLU A 46 14.844 -4.884 0.695 1.00 0.00 H new ATOM 662 N LYS A 47 12.678 -3.111 -0.615 1.00 0.00 N ATOM 663 CA LYS A 47 11.800 -3.791 -1.560 1.00 0.00 C ATOM 664 C LYS A 47 10.761 -2.829 -2.126 1.00 0.00 C ATOM 665 O LYS A 47 9.770 -3.282 -2.698 1.00 0.00 O ATOM 666 CB LYS A 47 11.102 -4.971 -0.881 1.00 0.00 C ATOM 667 CG LYS A 47 12.057 -5.921 -0.180 1.00 0.00 C ATOM 668 CD LYS A 47 12.665 -6.919 -1.151 1.00 0.00 C ATOM 669 CE LYS A 47 13.977 -6.409 -1.727 1.00 0.00 C ATOM 670 NZ LYS A 47 14.736 -7.487 -2.419 1.00 0.00 N ATOM 0 H LYS A 47 12.277 -2.982 0.314 1.00 0.00 H new ATOM 0 HA LYS A 47 12.411 -4.163 -2.382 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.385 -4.589 -0.155 1.00 0.00 H new ATOM 0 HB3 LYS A 47 10.534 -5.526 -1.628 1.00 0.00 H new ATOM 0 HG2 LYS A 47 12.851 -5.350 0.301 1.00 0.00 H new ATOM 0 HG3 LYS A 47 11.526 -6.456 0.608 1.00 0.00 H new ATOM 0 HD2 LYS A 47 12.835 -7.867 -0.641 1.00 0.00 H new ATOM 0 HD3 LYS A 47 11.962 -7.114 -1.961 1.00 0.00 H new ATOM 0 HE2 LYS A 47 13.775 -5.599 -2.428 1.00 0.00 H new ATOM 0 HE3 LYS A 47 14.587 -5.992 -0.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 15.624 -7.099 -2.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 14.951 -8.248 -1.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 14.164 -7.868 -3.200 1.00 0.00 H new