USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 214 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 36 CYS SG : rot 130:sc= 0.92 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.3: A 39 CYS SG : rot -64:sc= -4.74! USER MOD Set 1.4: A 44 HIS : no HD1:sc= -4.77! C(o=-9.8!,f=-12!) USER MOD Set 1.5: A 49 CYS SG : rot 120:sc= -1.19 USER MOD Set 2.1: A 15 CYS SG : rot 160:sc= -2.18 USER MOD Set 2.2: A 17 ASN :FLIP amide:sc= 1 F(o=-8.9,f=-5.9) USER MOD Set 2.3: A 18 CYS SG : rot -63:sc= -0.348 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -4.34 K(o=-5.9,f=-12!) USER MOD Set 2.5: A 28 CYS SG : rot -160:sc= 0.00533 USER MOD Single : A 14 LYS NZ :NH3+ -150:sc= -0.11 (180deg=-0.716) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN :FLIP amide:sc= 0.173 F(o=-0.41,f=0.17) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN :FLIP amide:sc= -2.84 F(o=-3.8!,f=-2.8) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 209 N VAL A 13 -5.859 -4.115 4.037 1.00 1.00 N ATOM 210 CA VAL A 13 -4.703 -4.900 3.638 1.00 1.00 C ATOM 211 C VAL A 13 -5.117 -5.893 2.550 1.00 1.00 C ATOM 212 O VAL A 13 -6.293 -6.235 2.432 1.00 1.00 O ATOM 213 CB VAL A 13 -4.083 -5.578 4.861 1.00 1.00 C ATOM 214 CG1 VAL A 13 -3.435 -4.548 5.789 1.00 1.00 C ATOM 215 CG2 VAL A 13 -5.122 -6.414 5.611 1.00 1.00 C ATOM 0 HA VAL A 13 -3.932 -4.256 3.215 1.00 1.00 H new ATOM 0 HB VAL A 13 -3.302 -6.252 4.510 1.00 1.00 H new ATOM 0 HG11 VAL A 13 -3.002 -5.056 6.651 1.00 1.00 H new ATOM 0 HG12 VAL A 13 -2.652 -4.015 5.250 1.00 1.00 H new ATOM 0 HG13 VAL A 13 -4.190 -3.838 6.128 1.00 1.00 H new ATOM 0 HG21 VAL A 13 -4.655 -6.885 6.476 1.00 1.00 H new ATOM 0 HG22 VAL A 13 -5.936 -5.770 5.944 1.00 1.00 H new ATOM 0 HG23 VAL A 13 -5.517 -7.184 4.948 1.00 1.00 H new ATOM 225 N LYS A 14 -4.128 -6.328 1.783 1.00 1.00 N ATOM 226 CA LYS A 14 -4.376 -7.275 0.709 1.00 1.00 C ATOM 227 C LYS A 14 -3.623 -8.575 0.998 1.00 1.00 C ATOM 228 O LYS A 14 -2.435 -8.551 1.315 1.00 1.00 O ATOM 229 CB LYS A 14 -4.029 -6.652 -0.645 1.00 1.00 C ATOM 230 CG LYS A 14 -2.514 -6.571 -0.840 1.00 1.00 C ATOM 231 CD LYS A 14 -2.040 -7.583 -1.885 1.00 1.00 C ATOM 232 CE LYS A 14 -0.931 -6.991 -2.758 1.00 1.00 C ATOM 233 NZ LYS A 14 -1.439 -5.834 -3.528 1.00 1.00 N ATOM 0 H LYS A 14 -3.154 -6.042 1.884 1.00 1.00 H new ATOM 0 HA LYS A 14 -5.436 -7.524 0.658 1.00 1.00 H new ATOM 0 HB2 LYS A 14 -4.471 -7.245 -1.446 1.00 1.00 H new ATOM 0 HB3 LYS A 14 -4.462 -5.654 -0.711 1.00 1.00 H new ATOM 0 HG2 LYS A 14 -2.237 -5.564 -1.152 1.00 1.00 H new ATOM 0 HG3 LYS A 14 -2.011 -6.760 0.108 1.00 1.00 H new ATOM 0 HD2 LYS A 14 -1.675 -8.481 -1.387 1.00 1.00 H new ATOM 0 HD3 LYS A 14 -2.879 -7.884 -2.512 1.00 1.00 H new ATOM 0 HE2 LYS A 14 -0.095 -6.680 -2.132 1.00 1.00 H new ATOM 0 HE3 LYS A 14 -0.552 -7.752 -3.441 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 -0.920 -5.760 -4.426 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 -2.452 -5.965 -3.723 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 -1.302 -4.963 -2.977 1.00 1.00 H new ATOM 246 N CYS A 15 -4.346 -9.679 0.878 1.00 1.00 N ATOM 247 CA CYS A 15 -3.762 -10.986 1.123 1.00 1.00 C ATOM 248 C CYS A 15 -2.883 -11.352 -0.075 1.00 1.00 C ATOM 249 O CYS A 15 -3.385 -11.550 -1.180 1.00 1.00 O ATOM 250 CB CYS A 15 -4.834 -12.045 1.388 1.00 1.00 C ATOM 251 SG CYS A 15 -4.052 -13.680 1.636 1.00 1.00 S ATOM 0 H CYS A 15 -5.331 -9.695 0.614 1.00 1.00 H new ATOM 0 HA CYS A 15 -3.150 -10.950 2.024 1.00 1.00 H new ATOM 0 HB2 CYS A 15 -5.415 -11.773 2.269 1.00 1.00 H new ATOM 0 HB3 CYS A 15 -5.529 -12.089 0.549 1.00 1.00 H new ATOM 0 HG CYS A 15 -4.873 -14.462 2.271 1.00 1.00 H new ATOM 256 N PHE A 16 -1.586 -11.429 0.184 1.00 1.00 N ATOM 257 CA PHE A 16 -0.633 -11.767 -0.859 1.00 1.00 C ATOM 258 C PHE A 16 -0.478 -13.284 -0.989 1.00 1.00 C ATOM 259 O PHE A 16 0.421 -13.762 -1.680 1.00 1.00 O ATOM 260 CB PHE A 16 0.711 -11.163 -0.449 1.00 1.00 C ATOM 261 CG PHE A 16 1.518 -10.590 -1.617 1.00 1.00 C ATOM 262 CD1 PHE A 16 0.975 -9.629 -2.412 1.00 1.00 C ATOM 263 CD2 PHE A 16 2.777 -11.043 -1.860 1.00 1.00 C ATOM 264 CE1 PHE A 16 1.724 -9.098 -3.495 1.00 1.00 C ATOM 265 CE2 PHE A 16 3.526 -10.512 -2.944 1.00 1.00 C ATOM 266 CZ PHE A 16 2.983 -9.551 -3.739 1.00 1.00 C ATOM 0 H PHE A 16 -1.173 -11.263 1.102 1.00 1.00 H new ATOM 0 HA PHE A 16 -0.978 -11.380 -1.818 1.00 1.00 H new ATOM 0 HB2 PHE A 16 0.535 -10.372 0.280 1.00 1.00 H new ATOM 0 HB3 PHE A 16 1.305 -11.929 0.049 1.00 1.00 H new ATOM 0 HD1 PHE A 16 -0.025 -9.270 -2.219 1.00 1.00 H new ATOM 0 HD2 PHE A 16 3.207 -11.806 -1.229 1.00 1.00 H new ATOM 0 HE1 PHE A 16 1.294 -8.334 -4.125 1.00 1.00 H new ATOM 0 HE2 PHE A 16 4.526 -10.871 -3.137 1.00 1.00 H new ATOM 0 HZ PHE A 16 3.552 -9.148 -4.564 1.00 1.00 H new ATOM 276 N ASN A 17 -1.367 -13.998 -0.316 1.00 1.00 N ATOM 277 CA ASN A 17 -1.341 -15.450 -0.348 1.00 1.00 C ATOM 278 C ASN A 17 -2.388 -15.953 -1.343 1.00 1.00 C ATOM 279 O ASN A 17 -2.131 -16.887 -2.101 1.00 1.00 O ATOM 280 CB ASN A 17 -1.673 -16.038 1.025 1.00 1.00 C ATOM 281 CG ASN A 17 -1.346 -17.531 1.076 1.00 1.00 C ATOM 282 OD1 ASN A 17 -2.388 -18.322 0.836 1.00 1.00 O flip ATOM 283 ND2 ASN A 17 -0.222 -17.939 1.318 1.00 1.00 N flip ATOM 0 H ASN A 17 -2.111 -13.598 0.256 1.00 1.00 H new ATOM 0 HA ASN A 17 -0.339 -15.762 -0.641 1.00 1.00 H new ATOM 0 HB2 ASN A 17 -1.109 -15.512 1.796 1.00 1.00 H new ATOM 0 HB3 ASN A 17 -2.730 -15.886 1.244 1.00 1.00 H new ATOM 0 HD21 ASN A 17 0.534 -17.277 1.493 1.00 1.00 H new ATOM 0 HD22 ASN A 17 -0.038 -18.942 1.345 1.00 1.00 H new ATOM 290 N CYS A 18 -3.547 -15.312 -1.309 1.00 1.00 N ATOM 291 CA CYS A 18 -4.634 -15.683 -2.199 1.00 1.00 C ATOM 292 C CYS A 18 -4.817 -14.564 -3.226 1.00 1.00 C ATOM 293 O CYS A 18 -5.086 -14.829 -4.397 1.00 1.00 O ATOM 294 CB CYS A 18 -5.924 -15.967 -1.428 1.00 1.00 C ATOM 295 SG CYS A 18 -6.372 -14.519 -0.402 1.00 1.00 S ATOM 0 H CYS A 18 -3.757 -14.538 -0.679 1.00 1.00 H new ATOM 0 HA CYS A 18 -4.385 -16.611 -2.715 1.00 1.00 H new ATOM 0 HB2 CYS A 18 -6.731 -16.193 -2.125 1.00 1.00 H new ATOM 0 HB3 CYS A 18 -5.793 -16.845 -0.795 1.00 1.00 H new ATOM 0 HG CYS A 18 -5.445 -14.312 0.485 1.00 1.00 H new ATOM 300 N GLY A 19 -4.664 -13.337 -2.750 1.00 1.00 N ATOM 301 CA GLY A 19 -4.810 -12.176 -3.612 1.00 1.00 C ATOM 302 C GLY A 19 -6.165 -11.500 -3.397 1.00 1.00 C ATOM 303 O GLY A 19 -6.682 -10.838 -4.296 1.00 1.00 O ATOM 0 H GLY A 19 -4.440 -13.121 -1.778 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -4.009 -11.465 -3.409 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -4.712 -12.478 -4.655 1.00 1.00 H new ATOM 307 N LYS A 20 -6.702 -11.690 -2.201 1.00 1.00 N ATOM 308 CA LYS A 20 -7.987 -11.106 -1.857 1.00 1.00 C ATOM 309 C LYS A 20 -7.791 -10.065 -0.753 1.00 1.00 C ATOM 310 O LYS A 20 -7.000 -10.272 0.167 1.00 1.00 O ATOM 311 CB LYS A 20 -8.994 -12.201 -1.497 1.00 1.00 C ATOM 312 CG LYS A 20 -10.070 -12.332 -2.577 1.00 1.00 C ATOM 313 CD LYS A 20 -11.383 -11.691 -2.123 1.00 1.00 C ATOM 314 CE LYS A 20 -12.394 -12.757 -1.695 1.00 1.00 C ATOM 315 NZ LYS A 20 -13.739 -12.160 -1.534 1.00 1.00 N ATOM 0 H LYS A 20 -6.271 -12.240 -1.458 1.00 1.00 H new ATOM 0 HA LYS A 20 -8.410 -10.585 -2.716 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -8.475 -13.152 -1.378 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -9.461 -11.970 -0.539 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -9.728 -11.856 -3.496 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -10.235 -13.385 -2.805 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -11.192 -11.011 -1.292 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -11.800 -11.094 -2.934 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -12.429 -13.553 -2.439 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -12.077 -13.212 -0.757 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -14.413 -12.897 -1.243 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -13.704 -11.416 -0.808 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -14.046 -11.747 -2.438 1.00 1.00 H new ATOM 328 N GLU A 21 -8.524 -8.969 -0.880 1.00 1.00 N ATOM 329 CA GLU A 21 -8.440 -7.895 0.096 1.00 1.00 C ATOM 330 C GLU A 21 -9.315 -8.212 1.310 1.00 1.00 C ATOM 331 O GLU A 21 -10.378 -8.815 1.173 1.00 1.00 O ATOM 332 CB GLU A 21 -8.833 -6.555 -0.529 1.00 1.00 C ATOM 333 CG GLU A 21 -10.306 -6.553 -0.940 1.00 1.00 C ATOM 334 CD GLU A 21 -10.451 -6.483 -2.462 1.00 1.00 C ATOM 335 OE1 GLU A 21 -9.649 -5.814 -3.131 1.00 1.00 O ATOM 336 OE2 GLU A 21 -11.438 -7.157 -2.947 1.00 1.00 O ATOM 0 H GLU A 21 -9.179 -8.801 -1.644 1.00 1.00 H new ATOM 0 HA GLU A 21 -7.406 -7.813 0.430 1.00 1.00 H new ATOM 0 HB2 GLU A 21 -8.649 -5.750 0.183 1.00 1.00 H new ATOM 0 HB3 GLU A 21 -8.208 -6.359 -1.400 1.00 1.00 H new ATOM 0 HG2 GLU A 21 -10.793 -7.454 -0.566 1.00 1.00 H new ATOM 0 HG3 GLU A 21 -10.813 -5.703 -0.483 1.00 1.00 H new ATOM 344 N GLY A 22 -8.835 -7.791 2.471 1.00 1.00 N ATOM 345 CA GLY A 22 -9.560 -8.022 3.709 1.00 1.00 C ATOM 346 C GLY A 22 -8.691 -8.770 4.722 1.00 1.00 C ATOM 347 O GLY A 22 -9.136 -9.064 5.831 1.00 1.00 O ATOM 0 H GLY A 22 -7.953 -7.291 2.580 1.00 1.00 H new ATOM 0 HA2 GLY A 22 -9.878 -7.069 4.131 1.00 1.00 H new ATOM 0 HA3 GLY A 22 -10.463 -8.597 3.504 1.00 1.00 H new ATOM 351 N HIS A 23 -7.466 -9.057 4.306 1.00 1.00 N ATOM 352 CA HIS A 23 -6.531 -9.764 5.163 1.00 1.00 C ATOM 353 C HIS A 23 -5.167 -9.850 4.475 1.00 1.00 C ATOM 354 O HIS A 23 -5.039 -9.509 3.300 1.00 1.00 O ATOM 355 CB HIS A 23 -7.084 -11.135 5.556 1.00 1.00 C ATOM 356 CG HIS A 23 -7.072 -12.147 4.435 1.00 1.00 C ATOM 357 ND1 HIS A 23 -7.994 -12.134 3.403 1.00 1.00 N ATOM 358 CD2 HIS A 23 -6.240 -13.201 4.194 1.00 1.00 C ATOM 359 CE1 HIS A 23 -7.721 -13.139 2.585 1.00 1.00 C ATOM 360 NE2 HIS A 23 -6.633 -13.800 3.077 1.00 1.00 N ATOM 0 H HIS A 23 -7.100 -8.812 3.386 1.00 1.00 H new ATOM 0 HA HIS A 23 -6.396 -9.211 6.093 1.00 1.00 H new ATOM 0 HB2 HIS A 23 -6.501 -11.525 6.390 1.00 1.00 H new ATOM 0 HB3 HIS A 23 -8.107 -11.014 5.912 1.00 1.00 H new ATOM 0 HD1 HIS A 23 -8.755 -11.464 3.291 1.00 1.00 H new ATOM 0 HD2 HIS A 23 -5.403 -13.498 4.809 1.00 1.00 H new ATOM 0 HE1 HIS A 23 -8.264 -13.391 1.686 1.00 1.00 H new ATOM 368 N ILE A 24 -4.184 -10.308 5.235 1.00 1.00 N ATOM 369 CA ILE A 24 -2.835 -10.443 4.713 1.00 1.00 C ATOM 370 C ILE A 24 -2.526 -11.925 4.487 1.00 1.00 C ATOM 371 O ILE A 24 -3.266 -12.794 4.945 1.00 1.00 O ATOM 372 CB ILE A 24 -1.832 -9.739 5.629 1.00 1.00 C ATOM 373 CG1 ILE A 24 -1.947 -10.253 7.065 1.00 1.00 C ATOM 374 CG2 ILE A 24 -1.991 -8.219 5.549 1.00 1.00 C ATOM 375 CD1 ILE A 24 -0.867 -9.635 7.956 1.00 1.00 C ATOM 0 H ILE A 24 -4.295 -10.591 6.209 1.00 1.00 H new ATOM 0 HA ILE A 24 -2.750 -9.948 3.746 1.00 1.00 H new ATOM 0 HB ILE A 24 -0.826 -9.976 5.282 1.00 1.00 H new ATOM 0 HG12 ILE A 24 -2.933 -10.013 7.463 1.00 1.00 H new ATOM 0 HG13 ILE A 24 -1.854 -11.339 7.075 1.00 1.00 H new ATOM 0 HG21 ILE A 24 -1.267 -7.742 6.209 1.00 1.00 H new ATOM 0 HG22 ILE A 24 -1.820 -7.889 4.524 1.00 1.00 H new ATOM 0 HG23 ILE A 24 -2.999 -7.942 5.856 1.00 1.00 H new ATOM 0 HD11 ILE A 24 -0.971 -10.017 8.972 1.00 1.00 H new ATOM 0 HD12 ILE A 24 0.118 -9.897 7.569 1.00 1.00 H new ATOM 0 HD13 ILE A 24 -0.978 -8.551 7.963 1.00 1.00 H new ATOM 387 N ALA A 25 -1.431 -12.168 3.782 1.00 1.00 N ATOM 388 CA ALA A 25 -1.015 -13.529 3.490 1.00 1.00 C ATOM 389 C ALA A 25 -0.825 -14.292 4.802 1.00 1.00 C ATOM 390 O ALA A 25 -1.243 -15.443 4.922 1.00 1.00 O ATOM 391 CB ALA A 25 0.257 -13.503 2.641 1.00 1.00 C ATOM 0 H ALA A 25 -0.819 -11.445 3.404 1.00 1.00 H new ATOM 0 HA ALA A 25 -1.780 -14.049 2.914 1.00 1.00 H new ATOM 0 HB1 ALA A 25 0.569 -14.524 2.422 1.00 1.00 H new ATOM 0 HB2 ALA A 25 0.061 -12.975 1.708 1.00 1.00 H new ATOM 0 HB3 ALA A 25 1.049 -12.991 3.188 1.00 1.00 H new ATOM 397 N LYS A 26 -0.194 -13.620 5.754 1.00 1.00 N ATOM 398 CA LYS A 26 0.057 -14.220 7.053 1.00 1.00 C ATOM 399 C LYS A 26 -1.277 -14.486 7.753 1.00 1.00 C ATOM 400 O LYS A 26 -1.343 -15.281 8.690 1.00 1.00 O ATOM 401 CB LYS A 26 1.017 -13.351 7.869 1.00 1.00 C ATOM 402 CG LYS A 26 1.410 -14.046 9.174 1.00 1.00 C ATOM 403 CD LYS A 26 2.163 -13.087 10.100 1.00 1.00 C ATOM 404 CE LYS A 26 1.208 -12.071 10.730 1.00 1.00 C ATOM 405 NZ LYS A 26 0.529 -12.658 11.907 1.00 1.00 N ATOM 0 H LYS A 26 0.151 -12.666 5.651 1.00 1.00 H new ATOM 0 HA LYS A 26 0.555 -15.183 6.938 1.00 1.00 H new ATOM 0 HB2 LYS A 26 1.911 -13.140 7.282 1.00 1.00 H new ATOM 0 HB3 LYS A 26 0.547 -12.393 8.090 1.00 1.00 H new ATOM 0 HG2 LYS A 26 0.516 -14.416 9.677 1.00 1.00 H new ATOM 0 HG3 LYS A 26 2.035 -14.912 8.955 1.00 1.00 H new ATOM 0 HD2 LYS A 26 2.667 -13.653 10.884 1.00 1.00 H new ATOM 0 HD3 LYS A 26 2.936 -12.564 9.537 1.00 1.00 H new ATOM 0 HE2 LYS A 26 1.761 -11.180 11.028 1.00 1.00 H new ATOM 0 HE3 LYS A 26 0.467 -11.755 9.995 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 -0.115 -11.955 12.322 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 -0.014 -13.495 11.613 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 1.239 -12.937 12.614 1.00 1.00 H new ATOM 418 N ASN A 27 -2.308 -13.807 7.271 1.00 1.00 N ATOM 419 CA ASN A 27 -3.636 -13.961 7.839 1.00 1.00 C ATOM 420 C ASN A 27 -4.528 -14.707 6.845 1.00 1.00 C ATOM 421 O ASN A 27 -5.753 -14.661 6.948 1.00 1.00 O ATOM 422 CB ASN A 27 -4.276 -12.599 8.118 1.00 1.00 C ATOM 423 CG ASN A 27 -5.363 -12.714 9.189 1.00 1.00 C ATOM 424 OD1 ASN A 27 -4.972 -12.325 10.400 1.00 1.00 O flip ATOM 425 ND2 ASN A 27 -6.482 -13.127 8.934 1.00 1.00 N flip ATOM 0 H ASN A 27 -2.250 -13.149 6.494 1.00 1.00 H new ATOM 0 HA ASN A 27 -3.541 -14.514 8.773 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -3.512 -11.894 8.445 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.706 -12.200 7.199 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -6.717 -13.410 7.982 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -7.183 -13.190 9.672 1.00 1.00 H new ATOM 432 N CYS A 28 -3.879 -15.378 5.905 1.00 1.00 N ATOM 433 CA CYS A 28 -4.598 -16.134 4.893 1.00 1.00 C ATOM 434 C CYS A 28 -5.113 -17.425 5.533 1.00 1.00 C ATOM 435 O CYS A 28 -4.326 -18.295 5.903 1.00 1.00 O ATOM 436 CB CYS A 28 -3.724 -16.413 3.668 1.00 1.00 C ATOM 437 SG CYS A 28 -4.739 -17.132 2.326 1.00 1.00 S ATOM 0 H CYS A 28 -2.863 -15.414 5.823 1.00 1.00 H new ATOM 0 HA CYS A 28 -5.442 -15.548 4.529 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -3.256 -15.489 3.327 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -2.919 -17.098 3.934 1.00 1.00 H new ATOM 0 HG CYS A 28 -3.967 -17.744 1.478 1.00 1.00 H new ATOM 561 N CYS A 36 -13.847 -30.746 2.858 1.00 1.00 N ATOM 562 CA CYS A 36 -15.238 -30.891 2.462 1.00 1.00 C ATOM 563 C CYS A 36 -16.075 -29.905 3.279 1.00 1.00 C ATOM 564 O CYS A 36 -16.177 -30.033 4.498 1.00 1.00 O ATOM 565 CB CYS A 36 -15.727 -32.331 2.629 1.00 1.00 C ATOM 566 SG CYS A 36 -17.366 -32.530 1.841 1.00 1.00 S ATOM 0 HA CYS A 36 -15.343 -30.663 1.401 1.00 1.00 H new ATOM 0 HB2 CYS A 36 -15.012 -33.021 2.180 1.00 1.00 H new ATOM 0 HB3 CYS A 36 -15.790 -32.582 3.688 1.00 1.00 H new ATOM 0 HG CYS A 36 -17.349 -33.569 1.060 1.00 1.00 H new ATOM 571 N TRP A 37 -16.653 -28.943 2.575 1.00 1.00 N ATOM 572 CA TRP A 37 -17.478 -27.936 3.220 1.00 1.00 C ATOM 573 C TRP A 37 -18.923 -28.437 3.219 1.00 1.00 C ATOM 574 O TRP A 37 -19.851 -27.668 3.466 1.00 1.00 O ATOM 575 CB TRP A 37 -17.317 -26.576 2.538 1.00 1.00 C ATOM 576 CG TRP A 37 -16.184 -25.722 3.112 1.00 1.00 C ATOM 577 CD1 TRP A 37 -14.995 -26.132 3.575 1.00 1.00 C ATOM 578 CD2 TRP A 37 -16.183 -24.287 3.266 1.00 1.00 C ATOM 579 NE1 TRP A 37 -14.231 -25.070 4.015 1.00 1.00 N ATOM 580 CE2 TRP A 37 -14.976 -23.913 3.821 1.00 1.00 C ATOM 581 CE3 TRP A 37 -17.169 -23.337 2.948 1.00 1.00 C ATOM 582 CZ2 TRP A 37 -14.642 -22.583 4.105 1.00 1.00 C ATOM 583 CZ3 TRP A 37 -16.820 -22.012 3.238 1.00 1.00 C ATOM 584 CH2 TRP A 37 -15.609 -21.619 3.796 1.00 1.00 C ATOM 0 H TRP A 37 -16.566 -28.840 1.564 1.00 1.00 H new ATOM 0 HA TRP A 37 -17.163 -27.783 4.252 1.00 1.00 H new ATOM 0 HB2 TRP A 37 -17.137 -26.733 1.475 1.00 1.00 H new ATOM 0 HB3 TRP A 37 -18.253 -26.025 2.624 1.00 1.00 H new ATOM 0 HD1 TRP A 37 -14.675 -27.163 3.601 1.00 1.00 H new ATOM 0 HE1 TRP A 37 -13.292 -25.124 4.410 1.00 1.00 H new ATOM 0 HE3 TRP A 37 -18.120 -23.607 2.514 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 -13.690 -22.315 4.539 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 -17.542 -21.242 3.012 1.00 1.00 H new ATOM 0 HH2 TRP A 37 -15.415 -20.574 3.990 1.00 1.00 H new ATOM 595 N LYS A 38 -19.070 -29.724 2.937 1.00 1.00 N ATOM 596 CA LYS A 38 -20.386 -30.337 2.901 1.00 1.00 C ATOM 597 C LYS A 38 -20.589 -31.176 4.164 1.00 1.00 C ATOM 598 O LYS A 38 -21.651 -31.127 4.783 1.00 1.00 O ATOM 599 CB LYS A 38 -20.575 -31.124 1.602 1.00 1.00 C ATOM 600 CG LYS A 38 -22.060 -31.340 1.303 1.00 1.00 C ATOM 601 CD LYS A 38 -22.354 -32.815 1.022 1.00 1.00 C ATOM 602 CE LYS A 38 -23.286 -32.969 -0.182 1.00 1.00 C ATOM 603 NZ LYS A 38 -22.971 -34.209 -0.926 1.00 1.00 N ATOM 0 H LYS A 38 -18.298 -30.359 2.731 1.00 1.00 H new ATOM 0 HA LYS A 38 -21.162 -29.572 2.899 1.00 1.00 H new ATOM 0 HB2 LYS A 38 -20.108 -30.587 0.776 1.00 1.00 H new ATOM 0 HB3 LYS A 38 -20.072 -32.088 1.680 1.00 1.00 H new ATOM 0 HG2 LYS A 38 -22.658 -31.001 2.149 1.00 1.00 H new ATOM 0 HG3 LYS A 38 -22.353 -30.737 0.444 1.00 1.00 H new ATOM 0 HD2 LYS A 38 -21.421 -33.346 0.834 1.00 1.00 H new ATOM 0 HD3 LYS A 38 -22.810 -33.272 1.900 1.00 1.00 H new ATOM 0 HE2 LYS A 38 -24.323 -32.993 0.154 1.00 1.00 H new ATOM 0 HE3 LYS A 38 -23.184 -32.107 -0.841 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 -23.613 -34.298 -1.740 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 -21.988 -34.171 -1.263 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 -23.091 -35.030 -0.299 1.00 1.00 H new ATOM 616 N CYS A 39 -19.553 -31.927 4.509 1.00 1.00 N ATOM 617 CA CYS A 39 -19.604 -32.776 5.687 1.00 1.00 C ATOM 618 C CYS A 39 -18.706 -32.160 6.762 1.00 1.00 C ATOM 619 O CYS A 39 -18.912 -32.388 7.953 1.00 1.00 O ATOM 620 CB CYS A 39 -19.201 -34.216 5.365 1.00 1.00 C ATOM 621 SG CYS A 39 -17.569 -34.240 4.538 1.00 1.00 S ATOM 0 H CYS A 39 -18.674 -31.965 3.993 1.00 1.00 H new ATOM 0 HA CYS A 39 -20.628 -32.829 6.056 1.00 1.00 H new ATOM 0 HB2 CYS A 39 -19.162 -34.805 6.281 1.00 1.00 H new ATOM 0 HB3 CYS A 39 -19.951 -34.677 4.722 1.00 1.00 H new ATOM 0 HG CYS A 39 -17.656 -33.638 3.389 1.00 1.00 H new ATOM 626 N GLY A 40 -17.730 -31.391 6.303 1.00 1.00 N ATOM 627 CA GLY A 40 -16.800 -30.740 7.210 1.00 1.00 C ATOM 628 C GLY A 40 -15.561 -31.608 7.441 1.00 1.00 C ATOM 629 O GLY A 40 -14.811 -31.385 8.390 1.00 1.00 O ATOM 0 H GLY A 40 -17.563 -31.204 5.314 1.00 1.00 H new ATOM 0 HA2 GLY A 40 -16.501 -29.775 6.800 1.00 1.00 H new ATOM 0 HA3 GLY A 40 -17.293 -30.543 8.162 1.00 1.00 H new ATOM 633 N LYS A 41 -15.385 -32.579 6.557 1.00 1.00 N ATOM 634 CA LYS A 41 -14.250 -33.481 6.653 1.00 1.00 C ATOM 635 C LYS A 41 -13.150 -33.014 5.697 1.00 1.00 C ATOM 636 O LYS A 41 -13.383 -32.875 4.497 1.00 1.00 O ATOM 637 CB LYS A 41 -14.694 -34.927 6.419 1.00 1.00 C ATOM 638 CG LYS A 41 -14.304 -35.818 7.601 1.00 1.00 C ATOM 639 CD LYS A 41 -15.385 -35.797 8.683 1.00 1.00 C ATOM 640 CE LYS A 41 -16.407 -36.914 8.458 1.00 1.00 C ATOM 641 NZ LYS A 41 -16.004 -38.139 9.185 1.00 1.00 N ATOM 0 H LYS A 41 -16.009 -32.761 5.771 1.00 1.00 H new ATOM 0 HA LYS A 41 -13.830 -33.459 7.659 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -15.774 -34.961 6.274 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -14.238 -35.308 5.505 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -14.150 -36.840 7.255 1.00 1.00 H new ATOM 0 HG3 LYS A 41 -13.357 -35.478 8.021 1.00 1.00 H new ATOM 0 HD2 LYS A 41 -14.925 -35.912 9.664 1.00 1.00 H new ATOM 0 HD3 LYS A 41 -15.890 -34.831 8.679 1.00 1.00 H new ATOM 0 HE2 LYS A 41 -17.390 -36.589 8.798 1.00 1.00 H new ATOM 0 HE3 LYS A 41 -16.492 -37.128 7.393 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 -16.708 -38.887 9.022 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 -15.075 -38.457 8.842 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 -15.945 -37.935 10.203 1.00 1.00 H new ATOM 654 N GLU A 42 -11.976 -32.784 6.265 1.00 1.00 N ATOM 655 CA GLU A 42 -10.839 -32.334 5.479 1.00 1.00 C ATOM 656 C GLU A 42 -10.070 -33.535 4.924 1.00 1.00 C ATOM 657 O GLU A 42 -9.564 -34.358 5.686 1.00 1.00 O ATOM 658 CB GLU A 42 -9.923 -31.430 6.306 1.00 1.00 C ATOM 659 CG GLU A 42 -9.182 -32.233 7.377 1.00 1.00 C ATOM 660 CD GLU A 42 -9.035 -31.422 8.666 1.00 1.00 C ATOM 661 OE1 GLU A 42 -8.964 -30.185 8.616 1.00 1.00 O ATOM 662 OE2 GLU A 42 -8.996 -32.122 9.749 1.00 1.00 O ATOM 0 H GLU A 42 -11.787 -32.901 7.260 1.00 1.00 H new ATOM 0 HA GLU A 42 -11.212 -31.746 4.640 1.00 1.00 H new ATOM 0 HB2 GLU A 42 -9.203 -30.939 5.651 1.00 1.00 H new ATOM 0 HB3 GLU A 42 -10.512 -30.644 6.778 1.00 1.00 H new ATOM 0 HG2 GLU A 42 -9.723 -33.156 7.584 1.00 1.00 H new ATOM 0 HG3 GLU A 42 -8.197 -32.517 7.007 1.00 1.00 H new ATOM 670 N GLY A 43 -10.005 -33.597 3.602 1.00 1.00 N ATOM 671 CA GLY A 43 -9.306 -34.683 2.937 1.00 1.00 C ATOM 672 C GLY A 43 -10.008 -35.070 1.634 1.00 1.00 C ATOM 673 O GLY A 43 -9.365 -35.205 0.594 1.00 1.00 O ATOM 0 H GLY A 43 -10.425 -32.912 2.974 1.00 1.00 H new ATOM 0 HA2 GLY A 43 -8.279 -34.384 2.726 1.00 1.00 H new ATOM 0 HA3 GLY A 43 -9.257 -35.548 3.599 1.00 1.00 H new ATOM 677 N HIS A 44 -11.319 -35.239 1.733 1.00 1.00 N ATOM 678 CA HIS A 44 -12.115 -35.608 0.575 1.00 1.00 C ATOM 679 C HIS A 44 -12.896 -34.390 0.080 1.00 1.00 C ATOM 680 O HIS A 44 -13.024 -33.397 0.795 1.00 1.00 O ATOM 681 CB HIS A 44 -13.018 -36.801 0.895 1.00 1.00 C ATOM 682 CG HIS A 44 -14.233 -36.449 1.719 1.00 1.00 C ATOM 683 ND1 HIS A 44 -14.292 -36.640 3.088 1.00 1.00 N ATOM 684 CD2 HIS A 44 -15.434 -35.914 1.352 1.00 1.00 C ATOM 685 CE1 HIS A 44 -15.479 -36.237 3.516 1.00 1.00 C ATOM 686 NE2 HIS A 44 -16.185 -35.788 2.439 1.00 1.00 N ATOM 0 H HIS A 44 -11.849 -35.127 2.597 1.00 1.00 H new ATOM 0 HA HIS A 44 -11.459 -35.929 -0.234 1.00 1.00 H new ATOM 0 HB2 HIS A 44 -13.345 -37.257 -0.040 1.00 1.00 H new ATOM 0 HB3 HIS A 44 -12.435 -37.552 1.429 1.00 1.00 H new ATOM 0 HD2 HIS A 44 -15.724 -35.640 0.348 1.00 1.00 H new ATOM 0 HE1 HIS A 44 -15.827 -36.260 4.538 1.00 1.00 H new ATOM 0 HE2 HIS A 44 -17.135 -35.416 2.465 1.00 1.00 H new ATOM 694 N GLN A 45 -13.399 -34.505 -1.141 1.00 1.00 N ATOM 695 CA GLN A 45 -14.164 -33.425 -1.740 1.00 1.00 C ATOM 696 C GLN A 45 -15.576 -33.903 -2.085 1.00 1.00 C ATOM 697 O GLN A 45 -15.950 -35.029 -1.763 1.00 1.00 O ATOM 698 CB GLN A 45 -13.455 -32.872 -2.978 1.00 1.00 C ATOM 699 CG GLN A 45 -12.467 -31.768 -2.596 1.00 1.00 C ATOM 700 CD GLN A 45 -11.503 -32.247 -1.508 1.00 1.00 C ATOM 701 OE1 GLN A 45 -11.653 -31.627 -0.341 1.00 1.00 O flip ATOM 702 NE2 GLN A 45 -10.678 -33.121 -1.715 1.00 1.00 N flip ATOM 0 H GLN A 45 -13.291 -35.330 -1.731 1.00 1.00 H new ATOM 0 HA GLN A 45 -14.242 -32.615 -1.014 1.00 1.00 H new ATOM 0 HB2 GLN A 45 -12.927 -33.677 -3.489 1.00 1.00 H new ATOM 0 HB3 GLN A 45 -14.192 -32.479 -3.679 1.00 1.00 H new ATOM 0 HG2 GLN A 45 -11.903 -31.459 -3.476 1.00 1.00 H new ATOM 0 HG3 GLN A 45 -13.013 -30.893 -2.244 1.00 1.00 H new ATOM 0 HE21 GLN A 45 -10.616 -33.556 -2.635 1.00 1.00 H new ATOM 0 HE22 GLN A 45 -10.050 -33.417 -0.968 1.00 1.00 H new ATOM 711 N MET A 46 -16.321 -33.022 -2.737 1.00 1.00 N ATOM 712 CA MET A 46 -17.684 -33.340 -3.129 1.00 1.00 C ATOM 713 C MET A 46 -17.718 -34.556 -4.058 1.00 1.00 C ATOM 714 O MET A 46 -18.600 -35.405 -3.942 1.00 1.00 O ATOM 715 CB MET A 46 -18.305 -32.137 -3.841 1.00 1.00 C ATOM 716 CG MET A 46 -19.717 -32.459 -4.332 1.00 1.00 C ATOM 717 SD MET A 46 -19.687 -32.827 -6.078 1.00 1.00 S ATOM 718 CE MET A 46 -20.961 -34.076 -6.153 1.00 1.00 C ATOM 0 H MET A 46 -16.007 -32.089 -3.003 1.00 1.00 H new ATOM 0 HA MET A 46 -18.254 -33.576 -2.231 1.00 1.00 H new ATOM 0 HB2 MET A 46 -18.338 -31.285 -3.162 1.00 1.00 H new ATOM 0 HB3 MET A 46 -17.680 -31.847 -4.686 1.00 1.00 H new ATOM 0 HG2 MET A 46 -20.118 -33.309 -3.780 1.00 1.00 H new ATOM 0 HG3 MET A 46 -20.379 -31.614 -4.141 1.00 1.00 H new ATOM 0 HE1 MET A 46 -21.074 -34.419 -7.181 1.00 1.00 H new ATOM 0 HE2 MET A 46 -20.683 -34.917 -5.518 1.00 1.00 H new ATOM 0 HE3 MET A 46 -21.904 -33.655 -5.805 1.00 1.00 H new ATOM 728 N LYS A 47 -16.746 -34.600 -4.958 1.00 1.00 N ATOM 729 CA LYS A 47 -16.654 -35.697 -5.905 1.00 1.00 C ATOM 730 C LYS A 47 -16.346 -36.993 -5.151 1.00 1.00 C ATOM 731 O LYS A 47 -16.565 -38.085 -5.672 1.00 1.00 O ATOM 732 CB LYS A 47 -15.642 -35.371 -7.005 1.00 1.00 C ATOM 733 CG LYS A 47 -15.844 -36.276 -8.223 1.00 1.00 C ATOM 734 CD LYS A 47 -15.677 -35.489 -9.524 1.00 1.00 C ATOM 735 CE LYS A 47 -16.522 -36.098 -10.645 1.00 1.00 C ATOM 736 NZ LYS A 47 -15.653 -36.651 -11.708 1.00 1.00 N ATOM 0 H LYS A 47 -16.016 -33.894 -5.051 1.00 1.00 H new ATOM 0 HA LYS A 47 -17.607 -35.842 -6.413 1.00 1.00 H new ATOM 0 HB2 LYS A 47 -15.746 -34.327 -7.302 1.00 1.00 H new ATOM 0 HB3 LYS A 47 -14.630 -35.494 -6.620 1.00 1.00 H new ATOM 0 HG2 LYS A 47 -15.126 -37.096 -8.195 1.00 1.00 H new ATOM 0 HG3 LYS A 47 -16.838 -36.722 -8.188 1.00 1.00 H new ATOM 0 HD2 LYS A 47 -15.970 -34.451 -9.366 1.00 1.00 H new ATOM 0 HD3 LYS A 47 -14.627 -35.483 -9.817 1.00 1.00 H new ATOM 0 HE2 LYS A 47 -17.159 -36.885 -10.242 1.00 1.00 H new ATOM 0 HE3 LYS A 47 -17.181 -35.338 -11.065 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 -16.243 -37.060 -12.461 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 -15.063 -35.892 -12.104 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 -15.041 -37.390 -11.307 1.00 1.00 H new ATOM 749 N ASP A 48 -15.844 -36.827 -3.937 1.00 1.00 N ATOM 750 CA ASP A 48 -15.504 -37.970 -3.106 1.00 1.00 C ATOM 751 C ASP A 48 -16.305 -37.904 -1.804 1.00 1.00 C ATOM 752 O ASP A 48 -15.964 -38.569 -0.827 1.00 1.00 O ATOM 753 CB ASP A 48 -14.017 -37.967 -2.747 1.00 1.00 C ATOM 754 CG ASP A 48 -13.492 -39.276 -2.152 1.00 1.00 C ATOM 755 OD1 ASP A 48 -13.049 -40.176 -2.881 1.00 1.00 O ATOM 756 OD2 ASP A 48 -13.552 -39.353 -0.866 1.00 1.00 O ATOM 0 H ASP A 48 -15.664 -35.919 -3.508 1.00 1.00 H new ATOM 0 HA ASP A 48 -15.738 -38.876 -3.666 1.00 1.00 H new ATOM 0 HB2 ASP A 48 -13.443 -37.737 -3.644 1.00 1.00 H new ATOM 0 HB3 ASP A 48 -13.832 -37.162 -2.036 1.00 1.00 H new ATOM 762 N CYS A 49 -17.354 -37.096 -1.832 1.00 1.00 N ATOM 763 CA CYS A 49 -18.206 -36.935 -0.666 1.00 1.00 C ATOM 764 C CYS A 49 -19.297 -38.007 -0.716 1.00 1.00 C ATOM 765 O CYS A 49 -20.200 -37.940 -1.548 1.00 1.00 O ATOM 766 CB CYS A 49 -18.795 -35.525 -0.587 1.00 1.00 C ATOM 767 SG CYS A 49 -19.745 -35.330 0.965 1.00 1.00 S ATOM 0 H CYS A 49 -17.634 -36.545 -2.644 1.00 1.00 H new ATOM 0 HA CYS A 49 -17.614 -37.062 0.240 1.00 1.00 H new ATOM 0 HB2 CYS A 49 -17.996 -34.785 -0.629 1.00 1.00 H new ATOM 0 HB3 CYS A 49 -19.443 -35.344 -1.445 1.00 1.00 H new ATOM 0 HG CYS A 49 -19.229 -34.369 1.672 1.00 1.00 H new