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 -117:sc= -0.196 USER MOD Set 1.2: A 34 CYS SG : rot 180:sc= 0.0999 USER MOD Set 1.3: A 36 SER OG : rot 100:sc= 1.32 USER MOD Set 2.1: A 18 CYS SG : rot 139:sc= -0.904 USER MOD Set 2.2: A 21 CYS SG : rot -39:sc= -1.28 USER MOD Set 2.3: A 39 CYS SG : rot 52:sc= 0.047 USER MOD Set 2.4: A 42 HIS : no HE2:sc= -4.6! C(o=-6.7!,f=-23!) USER MOD Single : A 16 ASN : amide:sc= -0.659 K(o=-0.66,f=-1.2!) USER MOD Single : A 20 SER OG : rot -140:sc= -0.339 USER MOD Single : A 22 ASN : amide:sc= -2.32 K(o=-2.3,f=-6.6!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.022) USER MOD Single : A 28 MET CE :methyl 154:sc= -0.0246 (180deg=-1.3) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -5.970 -1.071 1.138 1.00 0.00 N ATOM 198 CA ASN A 16 -5.696 -2.477 1.413 1.00 0.00 C ATOM 199 C ASN A 16 -5.071 -3.157 0.198 1.00 0.00 C ATOM 200 O ASN A 16 -5.747 -3.871 -0.542 1.00 0.00 O ATOM 201 CB ASN A 16 -6.984 -3.201 1.810 1.00 0.00 C ATOM 202 CG ASN A 16 -8.189 -2.703 1.036 1.00 0.00 C ATOM 203 OD1 ASN A 16 -8.051 -2.075 -0.014 1.00 0.00 O ATOM 204 ND2 ASN A 16 -9.381 -2.982 1.553 1.00 0.00 N ATOM 0 HA ASN A 16 -4.988 -2.529 2.240 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.863 -4.271 1.640 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.160 -3.065 2.877 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -10.228 -2.673 1.077 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -9.448 -3.505 2.426 1.00 0.00 H new ATOM 211 N ARG A 17 -3.777 -2.930 0.001 1.00 0.00 N ATOM 212 CA ARG A 17 -3.060 -3.520 -1.123 1.00 0.00 C ATOM 213 C ARG A 17 -1.553 -3.344 -0.961 1.00 0.00 C ATOM 214 O ARG A 17 -1.096 -2.490 -0.201 1.00 0.00 O ATOM 215 CB ARG A 17 -3.520 -2.886 -2.438 1.00 0.00 C ATOM 216 CG ARG A 17 -4.723 -3.577 -3.059 1.00 0.00 C ATOM 217 CD ARG A 17 -4.879 -3.211 -4.527 1.00 0.00 C ATOM 218 NE ARG A 17 -6.279 -3.204 -4.943 1.00 0.00 N ATOM 219 CZ ARG A 17 -6.678 -3.457 -6.184 1.00 0.00 C ATOM 220 NH1 ARG A 17 -5.787 -3.735 -7.126 1.00 0.00 N ATOM 221 NH2 ARG A 17 -7.970 -3.432 -6.486 1.00 0.00 N ATOM 0 H ARG A 17 -3.203 -2.342 0.605 1.00 0.00 H new ATOM 0 HA ARG A 17 -3.283 -4.587 -1.144 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.765 -1.839 -2.261 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -2.694 -2.904 -3.149 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.614 -4.657 -2.962 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.625 -3.298 -2.515 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.443 -2.228 -4.704 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.322 -3.921 -5.139 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.989 -2.993 -4.242 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.793 -3.755 -6.898 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -6.096 -3.929 -8.079 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -8.658 -3.218 -5.764 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -8.275 -3.627 -7.440 1.00 0.00 H new ATOM 235 N CYS A 18 -0.787 -4.157 -1.680 1.00 0.00 N ATOM 236 CA CYS A 18 0.668 -4.093 -1.615 1.00 0.00 C ATOM 237 C CYS A 18 1.218 -3.146 -2.678 1.00 0.00 C ATOM 238 O CYS A 18 0.827 -3.209 -3.844 1.00 0.00 O ATOM 239 CB CYS A 18 1.270 -5.487 -1.798 1.00 0.00 C ATOM 240 SG CYS A 18 3.068 -5.565 -1.514 1.00 0.00 S ATOM 0 H CYS A 18 -1.150 -4.868 -2.315 1.00 0.00 H new ATOM 0 HA CYS A 18 0.946 -3.711 -0.633 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.775 -6.177 -1.115 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.058 -5.833 -2.810 1.00 0.00 H new ATOM 0 HG CYS A 18 3.357 -6.648 -0.856 1.00 0.00 H new ATOM 245 N PHE A 19 2.129 -2.269 -2.268 1.00 0.00 N ATOM 246 CA PHE A 19 2.732 -1.309 -3.184 1.00 0.00 C ATOM 247 C PHE A 19 3.877 -1.948 -3.965 1.00 0.00 C ATOM 248 O PHE A 19 4.777 -1.258 -4.445 1.00 0.00 O ATOM 249 CB PHE A 19 3.244 -0.089 -2.414 1.00 0.00 C ATOM 250 CG PHE A 19 3.597 1.073 -3.298 1.00 0.00 C ATOM 251 CD1 PHE A 19 2.608 1.900 -3.805 1.00 0.00 C ATOM 252 CD2 PHE A 19 4.918 1.338 -3.620 1.00 0.00 C ATOM 253 CE1 PHE A 19 2.930 2.970 -4.619 1.00 0.00 C ATOM 254 CE2 PHE A 19 5.246 2.407 -4.433 1.00 0.00 C ATOM 255 CZ PHE A 19 4.251 3.224 -4.932 1.00 0.00 C ATOM 0 H PHE A 19 2.465 -2.204 -1.307 1.00 0.00 H new ATOM 0 HA PHE A 19 1.967 -0.989 -3.891 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.483 0.226 -1.700 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.123 -0.376 -1.837 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.574 1.707 -3.562 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.700 0.703 -3.232 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.150 3.606 -5.010 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.280 2.603 -4.678 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.505 4.060 -5.566 1.00 0.00 H new ATOM 265 N SER A 20 3.836 -3.270 -4.088 1.00 0.00 N ATOM 266 CA SER A 20 4.871 -4.004 -4.806 1.00 0.00 C ATOM 267 C SER A 20 4.253 -5.018 -5.765 1.00 0.00 C ATOM 268 O SER A 20 4.716 -5.186 -6.893 1.00 0.00 O ATOM 269 CB SER A 20 5.798 -4.717 -3.820 1.00 0.00 C ATOM 270 OG SER A 20 6.895 -3.893 -3.464 1.00 0.00 O ATOM 0 H SER A 20 3.097 -3.855 -3.699 1.00 0.00 H new ATOM 0 HA SER A 20 5.452 -3.288 -5.387 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.240 -4.992 -2.925 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.164 -5.643 -4.264 1.00 0.00 H new ATOM 0 HG SER A 20 7.709 -4.436 -3.414 1.00 0.00 H new ATOM 276 N CYS A 21 3.203 -5.691 -5.307 1.00 0.00 N ATOM 277 CA CYS A 21 2.520 -6.689 -6.121 1.00 0.00 C ATOM 278 C CYS A 21 1.047 -6.332 -6.297 1.00 0.00 C ATOM 279 O CYS A 21 0.353 -6.910 -7.131 1.00 0.00 O ATOM 280 CB CYS A 21 2.647 -8.073 -5.481 1.00 0.00 C ATOM 281 SG CYS A 21 2.276 -8.106 -3.698 1.00 0.00 S ATOM 0 H CYS A 21 2.806 -5.563 -4.376 1.00 0.00 H new ATOM 0 HA CYS A 21 2.992 -6.705 -7.103 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.975 -8.761 -5.994 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.661 -8.442 -5.637 1.00 0.00 H new ATOM 0 HG CYS A 21 2.754 -7.036 -3.135 1.00 0.00 H new ATOM 286 N ASN A 22 0.577 -5.374 -5.504 1.00 0.00 N ATOM 287 CA ASN A 22 -0.813 -4.939 -5.571 1.00 0.00 C ATOM 288 C ASN A 22 -1.739 -5.976 -4.942 1.00 0.00 C ATOM 289 O ASN A 22 -2.922 -6.052 -5.275 1.00 0.00 O ATOM 290 CB ASN A 22 -1.221 -4.690 -7.025 1.00 0.00 C ATOM 291 CG ASN A 22 -2.203 -3.542 -7.161 1.00 0.00 C ATOM 292 OD1 ASN A 22 -2.659 -2.979 -6.166 1.00 0.00 O ATOM 293 ND2 ASN A 22 -2.534 -3.191 -8.398 1.00 0.00 N ATOM 0 H ASN A 22 1.139 -4.884 -4.808 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.904 -4.009 -5.010 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.332 -4.476 -7.618 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.667 -5.596 -7.435 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.191 -2.426 -8.553 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.131 -3.686 -9.194 1.00 0.00 H new ATOM 300 N LYS A 23 -1.192 -6.772 -4.030 1.00 0.00 N ATOM 301 CA LYS A 23 -1.968 -7.804 -3.351 1.00 0.00 C ATOM 302 C LYS A 23 -2.755 -7.214 -2.185 1.00 0.00 C ATOM 303 O LYS A 23 -2.177 -6.772 -1.192 1.00 0.00 O ATOM 304 CB LYS A 23 -1.045 -8.915 -2.846 1.00 0.00 C ATOM 305 CG LYS A 23 -1.563 -9.618 -1.603 1.00 0.00 C ATOM 306 CD LYS A 23 -0.904 -10.974 -1.414 1.00 0.00 C ATOM 307 CE LYS A 23 -0.776 -11.331 0.059 1.00 0.00 C ATOM 308 NZ LYS A 23 -0.831 -12.803 0.279 1.00 0.00 N ATOM 0 H LYS A 23 -0.214 -6.723 -3.744 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.674 -8.224 -4.068 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.908 -9.650 -3.639 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.064 -8.491 -2.631 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.376 -8.996 -0.728 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.643 -9.745 -1.679 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.489 -11.738 -1.925 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.084 -10.967 -1.875 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.165 -10.941 0.447 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.577 -10.850 0.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.740 -13.006 1.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.739 -13.172 -0.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.052 -13.260 -0.236 1.00 0.00 H new ATOM 322 N LYS A 24 -4.078 -7.211 -2.313 1.00 0.00 N ATOM 323 CA LYS A 24 -4.946 -6.678 -1.269 1.00 0.00 C ATOM 324 C LYS A 24 -4.509 -7.171 0.107 1.00 0.00 C ATOM 325 O LYS A 24 -4.622 -8.356 0.418 1.00 0.00 O ATOM 326 CB LYS A 24 -6.399 -7.084 -1.529 1.00 0.00 C ATOM 327 CG LYS A 24 -6.660 -8.568 -1.337 1.00 0.00 C ATOM 328 CD LYS A 24 -7.987 -8.984 -1.949 1.00 0.00 C ATOM 329 CE LYS A 24 -8.269 -10.461 -1.717 1.00 0.00 C ATOM 330 NZ LYS A 24 -7.361 -11.331 -2.514 1.00 0.00 N ATOM 0 H LYS A 24 -4.572 -7.572 -3.129 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.869 -5.591 -1.288 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.050 -6.520 -0.861 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.669 -6.805 -2.548 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.853 -9.142 -1.792 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.659 -8.804 -0.273 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.791 -8.387 -1.518 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.976 -8.778 -3.019 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.154 -10.691 -0.658 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.304 -10.679 -1.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -7.640 -12.326 -2.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.426 -11.072 -3.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -6.382 -11.204 -2.186 1.00 0.00 H new ATOM 344 N VAL A 25 -4.010 -6.252 0.928 1.00 0.00 N ATOM 345 CA VAL A 25 -3.558 -6.592 2.272 1.00 0.00 C ATOM 346 C VAL A 25 -4.645 -6.317 3.304 1.00 0.00 C ATOM 347 O VAL A 25 -4.369 -6.206 4.497 1.00 0.00 O ATOM 348 CB VAL A 25 -2.291 -5.804 2.654 1.00 0.00 C ATOM 349 CG1 VAL A 25 -1.104 -6.264 1.821 1.00 0.00 C ATOM 350 CG2 VAL A 25 -2.523 -4.310 2.488 1.00 0.00 C ATOM 0 H VAL A 25 -3.909 -5.266 0.686 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.327 -7.657 2.268 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.065 -5.999 3.702 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.218 -5.696 2.105 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.926 -7.325 1.996 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -1.316 -6.101 0.764 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.618 -3.769 2.762 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.775 -4.094 1.450 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.343 -3.995 3.133 1.00 0.00 H new ATOM 360 N GLY A 26 -5.885 -6.207 2.835 1.00 0.00 N ATOM 361 CA GLY A 26 -6.996 -5.946 3.730 1.00 0.00 C ATOM 362 C GLY A 26 -6.639 -4.962 4.826 1.00 0.00 C ATOM 363 O GLY A 26 -6.010 -3.936 4.569 1.00 0.00 O ATOM 0 H GLY A 26 -6.139 -6.294 1.851 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.837 -5.557 3.156 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.324 -6.883 4.180 1.00 0.00 H new ATOM 367 N VAL A 27 -7.042 -5.275 6.054 1.00 0.00 N ATOM 368 CA VAL A 27 -6.760 -4.410 7.194 1.00 0.00 C ATOM 369 C VAL A 27 -5.621 -4.969 8.040 1.00 0.00 C ATOM 370 O VAL A 27 -5.545 -4.716 9.241 1.00 0.00 O ATOM 371 CB VAL A 27 -8.005 -4.231 8.083 1.00 0.00 C ATOM 372 CG1 VAL A 27 -9.124 -3.556 7.306 1.00 0.00 C ATOM 373 CG2 VAL A 27 -8.462 -5.573 8.636 1.00 0.00 C ATOM 0 H VAL A 27 -7.564 -6.120 6.285 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.467 -3.440 6.791 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.741 -3.589 8.923 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.995 -3.438 7.951 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.790 -2.576 6.964 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -9.390 -4.169 6.445 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.343 -5.428 9.262 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.709 -6.241 7.811 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.662 -6.013 9.232 1.00 0.00 H new ATOM 383 N MET A 28 -4.737 -5.730 7.403 1.00 0.00 N ATOM 384 CA MET A 28 -3.600 -6.324 8.097 1.00 0.00 C ATOM 385 C MET A 28 -2.318 -6.147 7.290 1.00 0.00 C ATOM 386 O MET A 28 -1.480 -7.045 7.232 1.00 0.00 O ATOM 387 CB MET A 28 -3.853 -7.811 8.355 1.00 0.00 C ATOM 388 CG MET A 28 -5.059 -8.078 9.240 1.00 0.00 C ATOM 389 SD MET A 28 -4.753 -7.672 10.971 1.00 0.00 S ATOM 390 CE MET A 28 -6.379 -7.120 11.481 1.00 0.00 C ATOM 0 H MET A 28 -4.786 -5.950 6.408 1.00 0.00 H new ATOM 0 HA MET A 28 -3.481 -5.812 9.052 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.994 -8.318 7.400 1.00 0.00 H new ATOM 0 HB3 MET A 28 -2.968 -8.246 8.820 1.00 0.00 H new ATOM 0 HG2 MET A 28 -5.906 -7.496 8.878 1.00 0.00 H new ATOM 0 HG3 MET A 28 -5.338 -9.129 9.161 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.495 -7.272 12.554 1.00 0.00 H new ATOM 0 HE2 MET A 28 -6.492 -6.061 11.251 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.140 -7.691 10.949 1.00 0.00 H new ATOM 400 N GLY A 29 -2.172 -4.981 6.667 1.00 0.00 N ATOM 401 CA GLY A 29 -0.990 -4.708 5.872 1.00 0.00 C ATOM 402 C GLY A 29 0.084 -3.983 6.659 1.00 0.00 C ATOM 403 O GLY A 29 -0.143 -3.569 7.796 1.00 0.00 O ATOM 0 H GLY A 29 -2.852 -4.221 6.699 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.587 -5.647 5.492 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.269 -4.108 5.006 1.00 0.00 H new ATOM 407 N PHE A 30 1.257 -3.829 6.054 1.00 0.00 N ATOM 408 CA PHE A 30 2.371 -3.151 6.707 1.00 0.00 C ATOM 409 C PHE A 30 2.601 -1.772 6.096 1.00 0.00 C ATOM 410 O PHE A 30 3.200 -1.644 5.028 1.00 0.00 O ATOM 411 CB PHE A 30 3.645 -3.991 6.592 1.00 0.00 C ATOM 412 CG PHE A 30 3.754 -5.061 7.641 1.00 0.00 C ATOM 413 CD1 PHE A 30 4.357 -4.795 8.860 1.00 0.00 C ATOM 414 CD2 PHE A 30 3.253 -6.332 7.408 1.00 0.00 C ATOM 415 CE1 PHE A 30 4.459 -5.778 9.826 1.00 0.00 C ATOM 416 CE2 PHE A 30 3.352 -7.318 8.371 1.00 0.00 C ATOM 417 CZ PHE A 30 3.955 -7.041 9.582 1.00 0.00 C ATOM 0 H PHE A 30 1.461 -4.164 5.113 1.00 0.00 H new ATOM 0 HA PHE A 30 2.121 -3.026 7.760 1.00 0.00 H new ATOM 0 HB2 PHE A 30 3.677 -4.455 5.606 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.512 -3.334 6.663 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.751 -3.809 9.057 1.00 0.00 H new ATOM 0 HD2 PHE A 30 2.780 -6.554 6.463 1.00 0.00 H new ATOM 0 HE1 PHE A 30 4.933 -5.559 10.772 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.958 -8.305 8.177 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.032 -7.810 10.337 1.00 0.00 H new ATOM 427 N LYS A 31 2.121 -0.740 6.783 1.00 0.00 N ATOM 428 CA LYS A 31 2.274 0.631 6.311 1.00 0.00 C ATOM 429 C LYS A 31 3.641 1.189 6.694 1.00 0.00 C ATOM 430 O LYS A 31 3.969 1.299 7.876 1.00 0.00 O ATOM 431 CB LYS A 31 1.169 1.518 6.890 1.00 0.00 C ATOM 432 CG LYS A 31 1.130 2.912 6.289 1.00 0.00 C ATOM 433 CD LYS A 31 0.275 3.854 7.120 1.00 0.00 C ATOM 434 CE LYS A 31 -0.156 5.071 6.316 1.00 0.00 C ATOM 435 NZ LYS A 31 -0.611 6.183 7.195 1.00 0.00 N ATOM 0 H LYS A 31 1.623 -0.828 7.669 1.00 0.00 H new ATOM 0 HA LYS A 31 2.195 0.625 5.224 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.205 1.035 6.729 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.308 1.600 7.968 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.143 3.307 6.217 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.735 2.861 5.274 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.607 3.324 7.481 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.835 4.176 7.998 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.676 5.412 5.700 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.962 4.791 5.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.896 6.994 6.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.421 5.866 7.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.166 6.467 7.825 1.00 0.00 H new ATOM 449 N CYS A 32 4.434 1.541 5.687 1.00 0.00 N ATOM 450 CA CYS A 32 5.766 2.088 5.918 1.00 0.00 C ATOM 451 C CYS A 32 5.688 3.561 6.311 1.00 0.00 C ATOM 452 O CYS A 32 4.715 4.248 5.999 1.00 0.00 O ATOM 453 CB CYS A 32 6.630 1.928 4.665 1.00 0.00 C ATOM 454 SG CYS A 32 8.278 2.692 4.797 1.00 0.00 S ATOM 0 H CYS A 32 4.177 1.457 4.703 1.00 0.00 H new ATOM 0 HA CYS A 32 6.222 1.535 6.739 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.750 0.866 4.452 1.00 0.00 H new ATOM 0 HB3 CYS A 32 6.105 2.366 3.816 1.00 0.00 H new ATOM 0 HG CYS A 32 8.387 3.644 3.918 1.00 0.00 H new ATOM 459 N LYS A 33 6.719 4.040 6.998 1.00 0.00 N ATOM 460 CA LYS A 33 6.770 5.430 7.433 1.00 0.00 C ATOM 461 C LYS A 33 6.565 6.377 6.254 1.00 0.00 C ATOM 462 O LYS A 33 6.071 7.493 6.420 1.00 0.00 O ATOM 463 CB LYS A 33 8.110 5.725 8.110 1.00 0.00 C ATOM 464 CG LYS A 33 8.206 5.190 9.529 1.00 0.00 C ATOM 465 CD LYS A 33 9.150 6.025 10.377 1.00 0.00 C ATOM 466 CE LYS A 33 9.725 5.217 11.531 1.00 0.00 C ATOM 467 NZ LYS A 33 11.049 5.738 11.968 1.00 0.00 N ATOM 0 H LYS A 33 7.532 3.485 7.266 1.00 0.00 H new ATOM 0 HA LYS A 33 5.964 5.590 8.150 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.912 5.292 7.513 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.270 6.803 8.126 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.216 5.184 9.984 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.553 4.157 9.507 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.962 6.402 9.755 1.00 0.00 H new ATOM 0 HD3 LYS A 33 8.619 6.893 10.768 1.00 0.00 H new ATOM 0 HE2 LYS A 33 9.031 5.239 12.371 1.00 0.00 H new ATOM 0 HE3 LYS A 33 9.827 4.175 11.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.407 5.161 12.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.719 5.693 11.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.948 6.725 12.280 1.00 0.00 H new ATOM 481 N CYS A 34 6.945 5.924 5.064 1.00 0.00 N ATOM 482 CA CYS A 34 6.802 6.730 3.858 1.00 0.00 C ATOM 483 C CYS A 34 5.332 7.006 3.560 1.00 0.00 C ATOM 484 O CYS A 34 4.974 8.088 3.096 1.00 0.00 O ATOM 485 CB CYS A 34 7.451 6.022 2.667 1.00 0.00 C ATOM 486 SG CYS A 34 6.675 4.431 2.234 1.00 0.00 S ATOM 0 H CYS A 34 7.354 5.003 4.909 1.00 0.00 H new ATOM 0 HA CYS A 34 7.306 7.682 4.025 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.411 6.681 1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.504 5.852 2.889 1.00 0.00 H new ATOM 0 HG CYS A 34 7.292 3.910 1.215 1.00 0.00 H new ATOM 491 N GLY A 35 4.483 6.019 3.830 1.00 0.00 N ATOM 492 CA GLY A 35 3.061 6.175 3.585 1.00 0.00 C ATOM 493 C GLY A 35 2.545 5.215 2.531 1.00 0.00 C ATOM 494 O GLY A 35 1.612 5.534 1.794 1.00 0.00 O ATOM 0 H GLY A 35 4.755 5.114 4.214 1.00 0.00 H new ATOM 0 HA2 GLY A 35 2.516 6.016 4.515 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.860 7.199 3.269 1.00 0.00 H new ATOM 498 N SER A 36 3.155 4.036 2.458 1.00 0.00 N ATOM 499 CA SER A 36 2.756 3.029 1.483 1.00 0.00 C ATOM 500 C SER A 36 2.333 1.738 2.177 1.00 0.00 C ATOM 501 O SER A 36 2.816 1.416 3.264 1.00 0.00 O ATOM 502 CB SER A 36 3.903 2.746 0.511 1.00 0.00 C ATOM 503 OG SER A 36 4.540 3.947 0.111 1.00 0.00 O ATOM 0 H SER A 36 3.927 3.755 3.063 1.00 0.00 H new ATOM 0 HA SER A 36 1.904 3.418 0.925 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.630 2.085 0.984 1.00 0.00 H new ATOM 0 HB3 SER A 36 3.520 2.224 -0.366 1.00 0.00 H new ATOM 0 HG SER A 36 5.360 4.072 0.633 1.00 0.00 H new ATOM 509 N THR A 37 1.428 1.000 1.542 1.00 0.00 N ATOM 510 CA THR A 37 0.938 -0.255 2.098 1.00 0.00 C ATOM 511 C THR A 37 1.602 -1.451 1.424 1.00 0.00 C ATOM 512 O THR A 37 1.793 -1.463 0.208 1.00 0.00 O ATOM 513 CB THR A 37 -0.590 -0.378 1.948 1.00 0.00 C ATOM 514 OG1 THR A 37 -1.225 0.825 2.395 1.00 0.00 O ATOM 515 CG2 THR A 37 -1.118 -1.562 2.743 1.00 0.00 C ATOM 0 H THR A 37 1.019 1.250 0.642 1.00 0.00 H new ATOM 0 HA THR A 37 1.192 -0.251 3.158 1.00 0.00 H new ATOM 0 HB THR A 37 -0.818 -0.538 0.894 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.196 0.739 2.295 1.00 0.00 H new ATOM 0 HG21 THR A 37 -2.199 -1.629 2.622 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.655 -2.480 2.380 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.879 -1.428 3.798 1.00 0.00 H new ATOM 523 N PHE A 38 1.951 -2.455 2.222 1.00 0.00 N ATOM 524 CA PHE A 38 2.593 -3.656 1.702 1.00 0.00 C ATOM 525 C PHE A 38 2.001 -4.909 2.339 1.00 0.00 C ATOM 526 O PHE A 38 1.315 -4.836 3.360 1.00 0.00 O ATOM 527 CB PHE A 38 4.101 -3.604 1.957 1.00 0.00 C ATOM 528 CG PHE A 38 4.742 -2.323 1.506 1.00 0.00 C ATOM 529 CD1 PHE A 38 5.107 -2.145 0.181 1.00 0.00 C ATOM 530 CD2 PHE A 38 4.979 -1.297 2.406 1.00 0.00 C ATOM 531 CE1 PHE A 38 5.697 -0.967 -0.236 1.00 0.00 C ATOM 532 CE2 PHE A 38 5.569 -0.117 1.994 1.00 0.00 C ATOM 533 CZ PHE A 38 5.927 0.049 0.671 1.00 0.00 C ATOM 0 H PHE A 38 1.800 -2.460 3.231 1.00 0.00 H new ATOM 0 HA PHE A 38 2.414 -3.697 0.628 1.00 0.00 H new ATOM 0 HB2 PHE A 38 4.286 -3.738 3.023 1.00 0.00 H new ATOM 0 HB3 PHE A 38 4.577 -4.439 1.444 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.928 -2.935 -0.533 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.699 -1.421 3.442 1.00 0.00 H new ATOM 0 HE1 PHE A 38 5.978 -0.841 -1.271 1.00 0.00 H new ATOM 0 HE2 PHE A 38 5.750 0.674 2.706 1.00 0.00 H new ATOM 0 HZ PHE A 38 6.386 0.971 0.346 1.00 0.00 H new ATOM 543 N CYS A 39 2.270 -6.059 1.730 1.00 0.00 N ATOM 544 CA CYS A 39 1.764 -7.330 2.236 1.00 0.00 C ATOM 545 C CYS A 39 2.829 -8.052 3.055 1.00 0.00 C ATOM 546 O CYS A 39 2.977 -9.270 2.965 1.00 0.00 O ATOM 547 CB CYS A 39 1.306 -8.218 1.077 1.00 0.00 C ATOM 548 SG CYS A 39 2.669 -9.011 0.165 1.00 0.00 S ATOM 0 H CYS A 39 2.836 -6.137 0.885 1.00 0.00 H new ATOM 0 HA CYS A 39 0.912 -7.122 2.884 1.00 0.00 H new ATOM 0 HB2 CYS A 39 0.644 -8.992 1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.720 -7.617 0.382 1.00 0.00 H new ATOM 0 HG CYS A 39 3.452 -9.625 1.002 1.00 0.00 H new ATOM 553 N GLY A 40 3.569 -7.291 3.855 1.00 0.00 N ATOM 554 CA GLY A 40 4.611 -7.876 4.679 1.00 0.00 C ATOM 555 C GLY A 40 5.846 -8.241 3.880 1.00 0.00 C ATOM 556 O GLY A 40 6.962 -7.872 4.246 1.00 0.00 O ATOM 0 H GLY A 40 3.466 -6.280 3.947 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.886 -7.173 5.465 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.223 -8.768 5.170 1.00 0.00 H new ATOM 560 N SER A 41 5.647 -8.968 2.785 1.00 0.00 N ATOM 561 CA SER A 41 6.755 -9.388 1.935 1.00 0.00 C ATOM 562 C SER A 41 7.418 -8.184 1.272 1.00 0.00 C ATOM 563 O SER A 41 8.579 -8.277 0.877 1.00 0.00 O ATOM 564 CB SER A 41 6.263 -10.366 0.866 1.00 0.00 C ATOM 565 OG SER A 41 5.769 -11.558 1.454 1.00 0.00 O ATOM 0 H SER A 41 4.729 -9.278 2.466 1.00 0.00 H new ATOM 0 HA SER A 41 7.493 -9.887 2.563 1.00 0.00 H new ATOM 0 HB2 SER A 41 5.478 -9.897 0.273 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.079 -10.604 0.183 1.00 0.00 H new ATOM 0 HG SER A 41 5.459 -12.166 0.750 1.00 0.00 H new ATOM 571 N HIS A 42 6.673 -7.093 1.166 1.00 0.00 N ATOM 572 CA HIS A 42 7.199 -5.886 0.553 1.00 0.00 C ATOM 573 C HIS A 42 7.119 -4.727 1.549 1.00 0.00 C ATOM 574 O HIS A 42 7.080 -3.553 1.182 1.00 0.00 O ATOM 575 CB HIS A 42 6.478 -5.587 -0.763 1.00 0.00 C ATOM 576 CG HIS A 42 6.446 -6.751 -1.724 1.00 0.00 C ATOM 577 ND1 HIS A 42 5.295 -7.149 -2.381 1.00 0.00 N ATOM 578 CD2 HIS A 42 7.435 -7.597 -2.133 1.00 0.00 C ATOM 579 CE1 HIS A 42 5.589 -8.190 -3.147 1.00 0.00 C ATOM 580 NE2 HIS A 42 6.915 -8.466 -2.991 1.00 0.00 N ATOM 0 H HIS A 42 5.710 -7.020 1.494 1.00 0.00 H new ATOM 0 HA HIS A 42 8.249 -6.030 0.301 1.00 0.00 H new ATOM 0 HB2 HIS A 42 5.455 -5.282 -0.544 1.00 0.00 H new ATOM 0 HB3 HIS A 42 6.965 -4.742 -1.249 1.00 0.00 H new ATOM 0 HD1 HIS A 42 4.376 -6.715 -2.291 1.00 0.00 H new ATOM 0 HD2 HIS A 42 8.466 -7.565 -1.813 1.00 0.00 H new ATOM 0 HE1 HIS A 42 4.899 -8.725 -3.783 1.00 0.00 H new ATOM 588 N ARG A 43 7.096 -5.087 2.828 1.00 0.00 N ATOM 589 CA ARG A 43 7.020 -4.100 3.898 1.00 0.00 C ATOM 590 C ARG A 43 8.352 -3.373 4.063 1.00 0.00 C ATOM 591 O ARG A 43 8.407 -2.276 4.619 1.00 0.00 O ATOM 592 CB ARG A 43 6.628 -4.774 5.215 1.00 0.00 C ATOM 593 CG ARG A 43 7.754 -5.575 5.848 1.00 0.00 C ATOM 594 CD ARG A 43 7.240 -6.476 6.960 1.00 0.00 C ATOM 595 NE ARG A 43 8.312 -6.916 7.848 1.00 0.00 N ATOM 596 CZ ARG A 43 8.908 -6.121 8.730 1.00 0.00 C ATOM 597 NH1 ARG A 43 8.538 -4.853 8.841 1.00 0.00 N ATOM 598 NH2 ARG A 43 9.877 -6.595 9.504 1.00 0.00 N ATOM 0 H ARG A 43 7.129 -6.055 3.148 1.00 0.00 H new ATOM 0 HA ARG A 43 6.257 -3.369 3.630 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.296 -4.011 5.919 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.779 -5.434 5.037 1.00 0.00 H new ATOM 0 HG2 ARG A 43 8.245 -6.180 5.086 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.506 -4.895 6.248 1.00 0.00 H new ATOM 0 HD2 ARG A 43 6.486 -5.943 7.539 1.00 0.00 H new ATOM 0 HD3 ARG A 43 6.750 -7.347 6.524 1.00 0.00 H new ATOM 0 HE ARG A 43 8.620 -7.886 7.788 1.00 0.00 H new ATOM 0 HH11 ARG A 43 7.794 -4.485 8.248 1.00 0.00 H new ATOM 0 HH12 ARG A 43 8.997 -4.245 9.519 1.00 0.00 H new ATOM 0 HH21 ARG A 43 10.164 -7.570 9.422 1.00 0.00 H new ATOM 0 HH22 ARG A 43 10.334 -5.984 10.181 1.00 0.00 H new ATOM 612 N TYR A 44 9.421 -3.992 3.576 1.00 0.00 N ATOM 613 CA TYR A 44 10.753 -3.406 3.672 1.00 0.00 C ATOM 614 C TYR A 44 10.910 -2.248 2.691 1.00 0.00 C ATOM 615 O TYR A 44 10.266 -2.196 1.643 1.00 0.00 O ATOM 616 CB TYR A 44 11.821 -4.467 3.401 1.00 0.00 C ATOM 617 CG TYR A 44 11.587 -5.764 4.141 1.00 0.00 C ATOM 618 CD1 TYR A 44 10.754 -6.745 3.618 1.00 0.00 C ATOM 619 CD2 TYR A 44 12.198 -6.009 5.365 1.00 0.00 C ATOM 620 CE1 TYR A 44 10.536 -7.932 4.291 1.00 0.00 C ATOM 621 CE2 TYR A 44 11.988 -7.193 6.044 1.00 0.00 C ATOM 622 CZ TYR A 44 11.156 -8.151 5.503 1.00 0.00 C ATOM 623 OH TYR A 44 10.943 -9.332 6.177 1.00 0.00 O ATOM 0 H TYR A 44 9.392 -4.899 3.111 1.00 0.00 H new ATOM 0 HA TYR A 44 10.881 -3.022 4.684 1.00 0.00 H new ATOM 0 HB2 TYR A 44 11.856 -4.670 2.331 1.00 0.00 H new ATOM 0 HB3 TYR A 44 12.796 -4.069 3.682 1.00 0.00 H new ATOM 0 HD1 TYR A 44 10.268 -6.577 2.668 1.00 0.00 H new ATOM 0 HD2 TYR A 44 12.848 -5.260 5.793 1.00 0.00 H new ATOM 0 HE1 TYR A 44 9.884 -8.683 3.870 1.00 0.00 H new ATOM 0 HE2 TYR A 44 12.472 -7.368 6.993 1.00 0.00 H new ATOM 0 HH TYR A 44 11.454 -9.328 7.013 1.00 0.00 H new ATOM 633 N PRO A 45 11.788 -1.295 3.038 1.00 0.00 N ATOM 634 CA PRO A 45 12.053 -0.120 2.202 1.00 0.00 C ATOM 635 C PRO A 45 12.797 -0.477 0.920 1.00 0.00 C ATOM 636 O PRO A 45 12.454 0.002 -0.161 1.00 0.00 O ATOM 637 CB PRO A 45 12.924 0.764 3.098 1.00 0.00 C ATOM 638 CG PRO A 45 13.581 -0.184 4.041 1.00 0.00 C ATOM 639 CD PRO A 45 12.591 -1.292 4.273 1.00 0.00 C ATOM 0 HA PRO A 45 11.132 0.361 1.871 1.00 0.00 H new ATOM 0 HB2 PRO A 45 13.661 1.316 2.514 1.00 0.00 H new ATOM 0 HB3 PRO A 45 12.323 1.501 3.631 1.00 0.00 H new ATOM 0 HG2 PRO A 45 14.509 -0.572 3.621 1.00 0.00 H new ATOM 0 HG3 PRO A 45 13.838 0.312 4.977 1.00 0.00 H new ATOM 0 HD2 PRO A 45 13.088 -2.249 4.431 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.975 -1.103 5.152 1.00 0.00 H new ATOM 647 N GLU A 46 13.817 -1.320 1.048 1.00 0.00 N ATOM 648 CA GLU A 46 14.609 -1.739 -0.102 1.00 0.00 C ATOM 649 C GLU A 46 13.740 -2.464 -1.126 1.00 0.00 C ATOM 650 O GLU A 46 14.074 -2.523 -2.310 1.00 0.00 O ATOM 651 CB GLU A 46 15.755 -2.649 0.345 1.00 0.00 C ATOM 652 CG GLU A 46 15.289 -3.937 1.003 1.00 0.00 C ATOM 653 CD GLU A 46 16.389 -4.619 1.794 1.00 0.00 C ATOM 654 OE1 GLU A 46 17.432 -4.953 1.192 1.00 0.00 O ATOM 655 OE2 GLU A 46 16.208 -4.819 3.013 1.00 0.00 O ATOM 0 H GLU A 46 14.114 -1.726 1.936 1.00 0.00 H new ATOM 0 HA GLU A 46 15.024 -0.846 -0.570 1.00 0.00 H new ATOM 0 HB2 GLU A 46 16.371 -2.895 -0.520 1.00 0.00 H new ATOM 0 HB3 GLU A 46 16.390 -2.103 1.043 1.00 0.00 H new ATOM 0 HG2 GLU A 46 14.451 -3.720 1.666 1.00 0.00 H new ATOM 0 HG3 GLU A 46 14.921 -4.619 0.237 1.00 0.00 H new ATOM 662 N LYS A 47 12.623 -3.014 -0.663 1.00 0.00 N ATOM 663 CA LYS A 47 11.705 -3.734 -1.536 1.00 0.00 C ATOM 664 C LYS A 47 10.893 -2.765 -2.389 1.00 0.00 C ATOM 665 O LYS A 47 10.543 -3.105 -3.519 1.00 0.00 O ATOM 666 CB LYS A 47 10.764 -4.613 -0.708 1.00 0.00 C ATOM 667 CG LYS A 47 11.432 -5.853 -0.141 1.00 0.00 C ATOM 668 CD LYS A 47 11.362 -7.018 -1.114 1.00 0.00 C ATOM 669 CE LYS A 47 12.315 -8.135 -0.716 1.00 0.00 C ATOM 670 NZ LYS A 47 12.051 -9.387 -1.479 1.00 0.00 N ATOM 0 H LYS A 47 12.332 -2.975 0.314 1.00 0.00 H new ATOM 0 HA LYS A 47 12.295 -4.368 -2.198 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.357 -4.022 0.113 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.922 -4.916 -1.330 1.00 0.00 H new ATOM 0 HG2 LYS A 47 12.474 -5.633 0.090 1.00 0.00 H new ATOM 0 HG3 LYS A 47 10.950 -6.131 0.796 1.00 0.00 H new ATOM 0 HD2 LYS A 47 10.343 -7.403 -1.149 1.00 0.00 H new ATOM 0 HD3 LYS A 47 11.606 -6.670 -2.118 1.00 0.00 H new ATOM 0 HE2 LYS A 47 13.342 -7.814 -0.888 1.00 0.00 H new ATOM 0 HE3 LYS A 47 12.217 -8.333 0.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 12.721 -10.124 -1.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 11.079 -9.707 -1.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 12.169 -9.205 -2.496 1.00 0.00 H new