USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=12 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 -143:sc= -0.187 USER MOD Set 1.2: A 38 LYS NZ :NH3+ 176:sc= 0.928 (180deg=0) USER MOD Set 1.3: A 39 CYS SG : rot -129:sc= -5.53! USER MOD Set 1.4: A 44 HIS : no HE2:sc= -6.49! C(o=-10!,f=-13!) USER MOD Set 1.5: A 49 CYS SG : rot 80:sc= 0.927 USER MOD Set 2.1: A 15 CYS SG : rot 156:sc= -1.54! USER MOD Set 2.2: A 18 CYS SG : rot -56:sc= -0.193 USER MOD Set 2.3: A 23 HIS : no HE2:sc= -7.4! C(o=-9.1!,f=-18!) USER MOD Set 2.4: A 28 CYS SG : rot 107:sc= 0.0158 USER MOD Single : A 14 LYS NZ :NH3+ 167:sc= 1.22 (180deg=1.07) USER MOD Single : A 17 ASN : amide:sc= -0.0331 X(o=-0.033,f=0) 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= -0.571 F(o=-1.2,f=-0.57) USER MOD Single : A 41 LYS NZ :NH3+ -157:sc= 0.297 (180deg=0.0705) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0.34) 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 22.305 12.406 2.060 1.00 1.00 N ATOM 210 CA VAL A 13 23.186 12.524 0.910 1.00 1.00 C ATOM 211 C VAL A 13 23.834 13.910 0.910 1.00 1.00 C ATOM 212 O VAL A 13 23.288 14.854 1.479 1.00 1.00 O ATOM 213 CB VAL A 13 22.411 12.226 -0.375 1.00 1.00 C ATOM 214 CG1 VAL A 13 22.103 10.732 -0.496 1.00 1.00 C ATOM 215 CG2 VAL A 13 21.128 13.058 -0.447 1.00 1.00 C ATOM 0 HA VAL A 13 23.989 11.790 0.967 1.00 1.00 H new ATOM 0 HB VAL A 13 23.041 12.507 -1.219 1.00 1.00 H new ATOM 0 HG11 VAL A 13 21.552 10.548 -1.418 1.00 1.00 H new ATOM 0 HG12 VAL A 13 23.036 10.168 -0.512 1.00 1.00 H new ATOM 0 HG13 VAL A 13 21.502 10.414 0.356 1.00 1.00 H new ATOM 0 HG21 VAL A 13 20.596 12.827 -1.370 1.00 1.00 H new ATOM 0 HG22 VAL A 13 20.493 12.822 0.407 1.00 1.00 H new ATOM 0 HG23 VAL A 13 21.380 14.118 -0.429 1.00 1.00 H new ATOM 225 N LYS A 14 24.989 13.988 0.265 1.00 1.00 N ATOM 226 CA LYS A 14 25.717 15.243 0.184 1.00 1.00 C ATOM 227 C LYS A 14 25.954 15.595 -1.286 1.00 1.00 C ATOM 228 O LYS A 14 26.493 14.788 -2.042 1.00 1.00 O ATOM 229 CB LYS A 14 27.000 15.173 1.014 1.00 1.00 C ATOM 230 CG LYS A 14 27.873 13.995 0.576 1.00 1.00 C ATOM 231 CD LYS A 14 29.260 14.474 0.141 1.00 1.00 C ATOM 232 CE LYS A 14 30.352 13.544 0.673 1.00 1.00 C ATOM 233 NZ LYS A 14 31.689 14.150 0.479 1.00 1.00 N ATOM 0 H LYS A 14 25.438 13.203 -0.206 1.00 1.00 H new ATOM 0 HA LYS A 14 25.130 16.053 0.616 1.00 1.00 H new ATOM 0 HB2 LYS A 14 27.558 16.103 0.907 1.00 1.00 H new ATOM 0 HB3 LYS A 14 26.749 15.072 2.070 1.00 1.00 H new ATOM 0 HG2 LYS A 14 27.970 13.285 1.397 1.00 1.00 H new ATOM 0 HG3 LYS A 14 27.392 13.467 -0.247 1.00 1.00 H new ATOM 0 HD2 LYS A 14 29.310 14.515 -0.947 1.00 1.00 H new ATOM 0 HD3 LYS A 14 29.430 15.487 0.506 1.00 1.00 H new ATOM 0 HE2 LYS A 14 30.186 13.347 1.732 1.00 1.00 H new ATOM 0 HE3 LYS A 14 30.303 12.584 0.159 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 32.393 13.622 1.033 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 31.943 14.114 -0.529 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 31.671 15.140 0.796 1.00 1.00 H new ATOM 246 N CYS A 15 25.541 16.801 -1.647 1.00 1.00 N ATOM 247 CA CYS A 15 25.702 17.269 -3.013 1.00 1.00 C ATOM 248 C CYS A 15 27.150 17.731 -3.195 1.00 1.00 C ATOM 249 O CYS A 15 27.559 18.740 -2.624 1.00 1.00 O ATOM 250 CB CYS A 15 24.703 18.377 -3.353 1.00 1.00 C ATOM 251 SG CYS A 15 24.907 18.891 -5.097 1.00 1.00 S ATOM 0 H CYS A 15 25.095 17.468 -1.017 1.00 1.00 H new ATOM 0 HA CYS A 15 25.491 16.455 -3.706 1.00 1.00 H new ATOM 0 HB2 CYS A 15 23.685 18.024 -3.186 1.00 1.00 H new ATOM 0 HB3 CYS A 15 24.856 19.231 -2.693 1.00 1.00 H new ATOM 0 HG CYS A 15 23.797 19.412 -5.529 1.00 1.00 H new ATOM 256 N PHE A 16 27.884 16.969 -3.992 1.00 1.00 N ATOM 257 CA PHE A 16 29.277 17.287 -4.257 1.00 1.00 C ATOM 258 C PHE A 16 29.399 18.343 -5.357 1.00 1.00 C ATOM 259 O PHE A 16 30.500 18.637 -5.821 1.00 1.00 O ATOM 260 CB PHE A 16 29.949 15.996 -4.728 1.00 1.00 C ATOM 261 CG PHE A 16 31.185 15.605 -3.915 1.00 1.00 C ATOM 262 CD1 PHE A 16 32.176 16.513 -3.707 1.00 1.00 C ATOM 263 CD2 PHE A 16 31.293 14.351 -3.402 1.00 1.00 C ATOM 264 CE1 PHE A 16 33.324 16.150 -2.952 1.00 1.00 C ATOM 265 CE2 PHE A 16 32.440 13.988 -2.648 1.00 1.00 C ATOM 266 CZ PHE A 16 33.431 14.896 -2.439 1.00 1.00 C ATOM 0 H PHE A 16 27.540 16.132 -4.463 1.00 1.00 H new ATOM 0 HA PHE A 16 29.746 17.684 -3.357 1.00 1.00 H new ATOM 0 HB2 PHE A 16 29.224 15.183 -4.681 1.00 1.00 H new ATOM 0 HB3 PHE A 16 30.235 16.108 -5.774 1.00 1.00 H new ATOM 0 HD1 PHE A 16 32.091 17.509 -4.115 1.00 1.00 H new ATOM 0 HD2 PHE A 16 30.506 13.630 -3.568 1.00 1.00 H new ATOM 0 HE1 PHE A 16 34.111 16.870 -2.786 1.00 1.00 H new ATOM 0 HE2 PHE A 16 32.526 12.991 -2.241 1.00 1.00 H new ATOM 0 HZ PHE A 16 34.303 14.620 -1.865 1.00 1.00 H new ATOM 276 N ASN A 17 28.253 18.884 -5.744 1.00 1.00 N ATOM 277 CA ASN A 17 28.218 19.900 -6.781 1.00 1.00 C ATOM 278 C ASN A 17 28.155 21.284 -6.132 1.00 1.00 C ATOM 279 O ASN A 17 29.011 22.131 -6.383 1.00 1.00 O ATOM 280 CB ASN A 17 26.982 19.739 -7.669 1.00 1.00 C ATOM 281 CG ASN A 17 27.202 20.386 -9.038 1.00 1.00 C ATOM 282 OD1 ASN A 17 27.569 19.742 -10.007 1.00 1.00 O ATOM 283 ND2 ASN A 17 26.957 21.693 -9.063 1.00 1.00 N ATOM 0 H ASN A 17 27.342 18.637 -5.358 1.00 1.00 H new ATOM 0 HA ASN A 17 29.116 19.791 -7.389 1.00 1.00 H new ATOM 0 HB2 ASN A 17 26.756 18.680 -7.795 1.00 1.00 H new ATOM 0 HB3 ASN A 17 26.119 20.193 -7.183 1.00 1.00 H new ATOM 0 HD21 ASN A 17 27.074 22.217 -9.930 1.00 1.00 H new ATOM 0 HD22 ASN A 17 26.652 22.171 -8.215 1.00 1.00 H new ATOM 290 N CYS A 18 27.133 21.471 -5.309 1.00 1.00 N ATOM 291 CA CYS A 18 26.948 22.737 -4.622 1.00 1.00 C ATOM 292 C CYS A 18 27.617 22.641 -3.249 1.00 1.00 C ATOM 293 O CYS A 18 28.135 23.633 -2.736 1.00 1.00 O ATOM 294 CB CYS A 18 25.468 23.109 -4.510 1.00 1.00 C ATOM 295 SG CYS A 18 24.541 21.753 -3.702 1.00 1.00 S ATOM 0 H CYS A 18 26.425 20.766 -5.103 1.00 1.00 H new ATOM 0 HA CYS A 18 27.414 23.537 -5.197 1.00 1.00 H new ATOM 0 HB2 CYS A 18 25.358 24.029 -3.935 1.00 1.00 H new ATOM 0 HB3 CYS A 18 25.057 23.302 -5.501 1.00 1.00 H new ATOM 0 HG CYS A 18 24.720 20.649 -4.365 1.00 1.00 H new ATOM 300 N GLY A 19 27.586 21.439 -2.694 1.00 1.00 N ATOM 301 CA GLY A 19 28.184 21.201 -1.391 1.00 1.00 C ATOM 302 C GLY A 19 27.138 21.310 -0.280 1.00 1.00 C ATOM 303 O GLY A 19 27.472 21.608 0.866 1.00 1.00 O ATOM 0 H GLY A 19 27.156 20.619 -3.122 1.00 1.00 H new ATOM 0 HA2 GLY A 19 28.639 20.211 -1.371 1.00 1.00 H new ATOM 0 HA3 GLY A 19 28.982 21.922 -1.216 1.00 1.00 H new ATOM 307 N LYS A 20 25.892 21.063 -0.657 1.00 1.00 N ATOM 308 CA LYS A 20 24.795 21.131 0.293 1.00 1.00 C ATOM 309 C LYS A 20 24.192 19.735 0.469 1.00 1.00 C ATOM 310 O LYS A 20 23.977 19.020 -0.508 1.00 1.00 O ATOM 311 CB LYS A 20 23.778 22.190 -0.137 1.00 1.00 C ATOM 312 CG LYS A 20 23.681 23.310 0.901 1.00 1.00 C ATOM 313 CD LYS A 20 23.276 24.632 0.245 1.00 1.00 C ATOM 314 CE LYS A 20 21.784 24.642 -0.092 1.00 1.00 C ATOM 315 NZ LYS A 20 21.276 26.031 -0.154 1.00 1.00 N ATOM 0 H LYS A 20 25.618 20.815 -1.608 1.00 1.00 H new ATOM 0 HA LYS A 20 25.157 21.449 1.271 1.00 1.00 H new ATOM 0 HB2 LYS A 20 24.068 22.607 -1.101 1.00 1.00 H new ATOM 0 HB3 LYS A 20 22.800 21.727 -0.271 1.00 1.00 H new ATOM 0 HG2 LYS A 20 22.952 23.041 1.665 1.00 1.00 H new ATOM 0 HG3 LYS A 20 24.641 23.429 1.404 1.00 1.00 H new ATOM 0 HD2 LYS A 20 23.507 25.460 0.915 1.00 1.00 H new ATOM 0 HD3 LYS A 20 23.859 24.785 -0.663 1.00 1.00 H new ATOM 0 HE2 LYS A 20 21.618 24.145 -1.048 1.00 1.00 H new ATOM 0 HE3 LYS A 20 21.231 24.080 0.661 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 20.262 26.020 -0.384 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 21.417 26.494 0.767 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 21.792 26.557 -0.888 1.00 1.00 H new ATOM 328 N GLU A 21 23.937 19.390 1.722 1.00 1.00 N ATOM 329 CA GLU A 21 23.363 18.093 2.039 1.00 1.00 C ATOM 330 C GLU A 21 21.850 18.113 1.818 1.00 1.00 C ATOM 331 O GLU A 21 21.205 19.145 2.004 1.00 1.00 O ATOM 332 CB GLU A 21 23.702 17.679 3.473 1.00 1.00 C ATOM 333 CG GLU A 21 22.720 18.298 4.469 1.00 1.00 C ATOM 334 CD GLU A 21 22.834 19.824 4.475 1.00 1.00 C ATOM 335 OE1 GLU A 21 23.945 20.363 4.363 1.00 1.00 O ATOM 336 OE2 GLU A 21 21.715 20.454 4.600 1.00 1.00 O ATOM 0 H GLU A 21 24.117 19.986 2.530 1.00 1.00 H new ATOM 0 HA GLU A 21 23.798 17.352 1.369 1.00 1.00 H new ATOM 0 HB2 GLU A 21 23.675 16.593 3.558 1.00 1.00 H new ATOM 0 HB3 GLU A 21 24.717 17.992 3.715 1.00 1.00 H new ATOM 0 HG2 GLU A 21 21.702 18.007 4.210 1.00 1.00 H new ATOM 0 HG3 GLU A 21 22.918 17.911 5.469 1.00 1.00 H new ATOM 344 N GLY A 22 21.326 16.962 1.423 1.00 1.00 N ATOM 345 CA GLY A 22 19.900 16.835 1.174 1.00 1.00 C ATOM 346 C GLY A 22 19.633 16.374 -0.261 1.00 1.00 C ATOM 347 O GLY A 22 18.487 16.131 -0.635 1.00 1.00 O ATOM 0 H GLY A 22 21.863 16.109 1.269 1.00 1.00 H new ATOM 0 HA2 GLY A 22 19.467 16.122 1.875 1.00 1.00 H new ATOM 0 HA3 GLY A 22 19.410 17.793 1.349 1.00 1.00 H new ATOM 351 N HIS A 23 20.710 16.269 -1.025 1.00 1.00 N ATOM 352 CA HIS A 23 20.606 15.842 -2.410 1.00 1.00 C ATOM 353 C HIS A 23 21.994 15.470 -2.937 1.00 1.00 C ATOM 354 O HIS A 23 23.006 15.934 -2.414 1.00 1.00 O ATOM 355 CB HIS A 23 19.916 16.911 -3.258 1.00 1.00 C ATOM 356 CG HIS A 23 20.766 18.132 -3.518 1.00 1.00 C ATOM 357 ND1 HIS A 23 20.648 19.299 -2.783 1.00 1.00 N ATOM 358 CD2 HIS A 23 21.749 18.354 -4.438 1.00 1.00 C ATOM 359 CE1 HIS A 23 21.523 20.177 -3.249 1.00 1.00 C ATOM 360 NE2 HIS A 23 22.204 19.590 -4.275 1.00 1.00 N ATOM 0 H HIS A 23 21.659 16.472 -0.711 1.00 1.00 H new ATOM 0 HA HIS A 23 19.980 14.952 -2.474 1.00 1.00 H new ATOM 0 HB2 HIS A 23 19.627 16.472 -4.213 1.00 1.00 H new ATOM 0 HB3 HIS A 23 18.998 17.220 -2.758 1.00 1.00 H new ATOM 0 HD1 HIS A 23 19.998 19.456 -2.013 1.00 1.00 H new ATOM 0 HD2 HIS A 23 22.098 17.644 -5.174 1.00 1.00 H new ATOM 0 HE1 HIS A 23 21.671 21.182 -2.881 1.00 1.00 H new ATOM 368 N ILE A 24 21.996 14.637 -3.967 1.00 1.00 N ATOM 369 CA ILE A 24 23.242 14.198 -4.572 1.00 1.00 C ATOM 370 C ILE A 24 23.598 15.130 -5.731 1.00 1.00 C ATOM 371 O ILE A 24 22.733 15.828 -6.260 1.00 1.00 O ATOM 372 CB ILE A 24 23.153 12.724 -4.973 1.00 1.00 C ATOM 373 CG1 ILE A 24 21.839 12.432 -5.699 1.00 1.00 C ATOM 374 CG2 ILE A 24 23.353 11.813 -3.760 1.00 1.00 C ATOM 375 CD1 ILE A 24 21.909 11.098 -6.445 1.00 1.00 C ATOM 0 H ILE A 24 21.154 14.254 -4.398 1.00 1.00 H new ATOM 0 HA ILE A 24 24.057 14.260 -3.851 1.00 1.00 H new ATOM 0 HB ILE A 24 23.961 12.511 -5.672 1.00 1.00 H new ATOM 0 HG12 ILE A 24 21.020 12.408 -4.980 1.00 1.00 H new ATOM 0 HG13 ILE A 24 21.622 13.235 -6.403 1.00 1.00 H new ATOM 0 HG21 ILE A 24 23.285 10.771 -4.072 1.00 1.00 H new ATOM 0 HG22 ILE A 24 24.335 11.998 -3.324 1.00 1.00 H new ATOM 0 HG23 ILE A 24 22.582 12.020 -3.018 1.00 1.00 H new ATOM 0 HD11 ILE A 24 20.962 10.915 -6.952 1.00 1.00 H new ATOM 0 HD12 ILE A 24 22.713 11.134 -7.180 1.00 1.00 H new ATOM 0 HD13 ILE A 24 22.102 10.294 -5.735 1.00 1.00 H new ATOM 387 N ALA A 25 24.873 15.113 -6.093 1.00 1.00 N ATOM 388 CA ALA A 25 25.353 15.949 -7.180 1.00 1.00 C ATOM 389 C ALA A 25 24.636 15.557 -8.474 1.00 1.00 C ATOM 390 O ALA A 25 24.294 16.418 -9.283 1.00 1.00 O ATOM 391 CB ALA A 25 26.874 15.816 -7.293 1.00 1.00 C ATOM 0 H ALA A 25 25.588 14.534 -5.653 1.00 1.00 H new ATOM 0 HA ALA A 25 25.131 16.998 -6.984 1.00 1.00 H new ATOM 0 HB1 ALA A 25 27.234 16.443 -8.108 1.00 1.00 H new ATOM 0 HB2 ALA A 25 27.337 16.134 -6.359 1.00 1.00 H new ATOM 0 HB3 ALA A 25 27.135 14.777 -7.492 1.00 1.00 H new ATOM 397 N LYS A 26 24.430 14.257 -8.629 1.00 1.00 N ATOM 398 CA LYS A 26 23.760 13.742 -9.810 1.00 1.00 C ATOM 399 C LYS A 26 22.305 14.213 -9.812 1.00 1.00 C ATOM 400 O LYS A 26 21.646 14.200 -10.851 1.00 1.00 O ATOM 401 CB LYS A 26 23.915 12.222 -9.893 1.00 1.00 C ATOM 402 CG LYS A 26 23.529 11.706 -11.281 1.00 1.00 C ATOM 403 CD LYS A 26 22.678 10.439 -11.178 1.00 1.00 C ATOM 404 CE LYS A 26 21.221 10.724 -11.548 1.00 1.00 C ATOM 405 NZ LYS A 26 21.067 10.806 -13.018 1.00 1.00 N ATOM 0 H LYS A 26 24.715 13.546 -7.956 1.00 1.00 H new ATOM 0 HA LYS A 26 24.224 14.137 -10.714 1.00 1.00 H new ATOM 0 HB2 LYS A 26 24.946 11.945 -9.672 1.00 1.00 H new ATOM 0 HB3 LYS A 26 23.289 11.747 -9.138 1.00 1.00 H new ATOM 0 HG2 LYS A 26 22.977 12.477 -11.819 1.00 1.00 H new ATOM 0 HG3 LYS A 26 24.429 11.498 -11.859 1.00 1.00 H new ATOM 0 HD2 LYS A 26 23.081 9.672 -11.839 1.00 1.00 H new ATOM 0 HD3 LYS A 26 22.728 10.044 -10.163 1.00 1.00 H new ATOM 0 HE2 LYS A 26 20.578 9.938 -11.152 1.00 1.00 H new ATOM 0 HE3 LYS A 26 20.899 11.659 -11.090 1.00 1.00 H new ATOM 0 HZ1 LYS A 26 20.073 11.000 -13.253 1.00 1.00 H new ATOM 0 HZ2 LYS A 26 21.666 11.572 -13.388 1.00 1.00 H new ATOM 0 HZ3 LYS A 26 21.355 9.904 -13.448 1.00 1.00 H new ATOM 418 N ASN A 27 21.846 14.618 -8.637 1.00 1.00 N ATOM 419 CA ASN A 27 20.480 15.092 -8.491 1.00 1.00 C ATOM 420 C ASN A 27 20.498 16.549 -8.023 1.00 1.00 C ATOM 421 O ASN A 27 19.523 17.033 -7.450 1.00 1.00 O ATOM 422 CB ASN A 27 19.720 14.270 -7.448 1.00 1.00 C ATOM 423 CG ASN A 27 18.208 14.442 -7.609 1.00 1.00 C ATOM 424 OD1 ASN A 27 17.674 15.334 -6.780 1.00 1.00 O flip ATOM 425 ND2 ASN A 27 17.569 13.807 -8.432 1.00 1.00 N flip ATOM 0 H ASN A 27 22.395 14.628 -7.778 1.00 1.00 H new ATOM 0 HA ASN A 27 19.984 14.995 -9.457 1.00 1.00 H new ATOM 0 HB2 ASN A 27 19.982 13.217 -7.548 1.00 1.00 H new ATOM 0 HB3 ASN A 27 20.020 14.579 -6.447 1.00 1.00 H new ATOM 0 HD21 ASN A 27 18.042 13.137 -9.038 1.00 1.00 H new ATOM 0 HD22 ASN A 27 16.562 13.946 -8.514 1.00 1.00 H new ATOM 432 N CYS A 28 21.618 17.207 -8.283 1.00 1.00 N ATOM 433 CA CYS A 28 21.777 18.598 -7.895 1.00 1.00 C ATOM 434 C CYS A 28 20.761 19.433 -8.678 1.00 1.00 C ATOM 435 O CYS A 28 20.911 19.628 -9.883 1.00 1.00 O ATOM 436 CB CYS A 28 23.209 19.087 -8.115 1.00 1.00 C ATOM 437 SG CYS A 28 23.318 20.881 -7.769 1.00 1.00 S ATOM 0 H CYS A 28 22.425 16.802 -8.758 1.00 1.00 H new ATOM 0 HA CYS A 28 21.588 18.705 -6.827 1.00 1.00 H new ATOM 0 HB2 CYS A 28 23.892 18.541 -7.465 1.00 1.00 H new ATOM 0 HB3 CYS A 28 23.517 18.887 -9.141 1.00 1.00 H new ATOM 0 HG CYS A 28 23.938 21.069 -6.642 1.00 1.00 H new ATOM 561 N CYS A 36 25.221 33.538 -4.506 1.00 1.00 N ATOM 562 CA CYS A 36 24.475 33.747 -3.277 1.00 1.00 C ATOM 563 C CYS A 36 22.982 33.656 -3.599 1.00 1.00 C ATOM 564 O CYS A 36 22.448 34.496 -4.322 1.00 1.00 O ATOM 565 CB CYS A 36 24.837 35.078 -2.615 1.00 1.00 C ATOM 566 SG CYS A 36 24.111 35.161 -0.938 1.00 1.00 S ATOM 0 HA CYS A 36 24.737 32.974 -2.554 1.00 1.00 H new ATOM 0 HB2 CYS A 36 25.920 35.182 -2.557 1.00 1.00 H new ATOM 0 HB3 CYS A 36 24.470 35.907 -3.221 1.00 1.00 H new ATOM 0 HG CYS A 36 23.713 36.375 -0.697 1.00 1.00 H new ATOM 571 N TRP A 37 22.351 32.631 -3.047 1.00 1.00 N ATOM 572 CA TRP A 37 20.931 32.420 -3.267 1.00 1.00 C ATOM 573 C TRP A 37 20.168 33.141 -2.154 1.00 1.00 C ATOM 574 O TRP A 37 18.977 32.905 -1.959 1.00 1.00 O ATOM 575 CB TRP A 37 20.604 30.927 -3.345 1.00 1.00 C ATOM 576 CG TRP A 37 19.988 30.494 -4.677 1.00 1.00 C ATOM 577 CD1 TRP A 37 20.199 29.356 -5.353 1.00 1.00 C ATOM 578 CD2 TRP A 37 19.045 31.244 -5.473 1.00 1.00 C ATOM 579 NE1 TRP A 37 19.465 29.317 -6.521 1.00 1.00 N ATOM 580 CE2 TRP A 37 18.741 30.502 -6.596 1.00 1.00 C ATOM 581 CE3 TRP A 37 18.469 32.507 -5.251 1.00 1.00 C ATOM 582 CZ2 TRP A 37 17.852 30.938 -7.585 1.00 1.00 C ATOM 583 CZ3 TRP A 37 17.583 32.929 -6.249 1.00 1.00 C ATOM 584 CH2 TRP A 37 17.266 32.194 -7.385 1.00 1.00 C ATOM 0 H TRP A 37 22.797 31.937 -2.447 1.00 1.00 H new ATOM 0 HA TRP A 37 20.624 32.836 -4.226 1.00 1.00 H new ATOM 0 HB2 TRP A 37 21.517 30.356 -3.176 1.00 1.00 H new ATOM 0 HB3 TRP A 37 19.916 30.674 -2.539 1.00 1.00 H new ATOM 0 HD1 TRP A 37 20.861 28.568 -5.025 1.00 1.00 H new ATOM 0 HE1 TRP A 37 19.455 28.559 -7.203 1.00 1.00 H new ATOM 0 HE3 TRP A 37 18.692 33.104 -4.379 1.00 1.00 H new ATOM 0 HZ2 TRP A 37 17.630 30.338 -8.455 1.00 1.00 H new ATOM 0 HZ3 TRP A 37 17.113 33.894 -6.128 1.00 1.00 H new ATOM 0 HH2 TRP A 37 16.571 32.590 -8.110 1.00 1.00 H new ATOM 595 N LYS A 38 20.886 34.006 -1.452 1.00 1.00 N ATOM 596 CA LYS A 38 20.292 34.763 -0.364 1.00 1.00 C ATOM 597 C LYS A 38 20.067 36.208 -0.816 1.00 1.00 C ATOM 598 O LYS A 38 19.013 36.786 -0.558 1.00 1.00 O ATOM 599 CB LYS A 38 21.143 34.640 0.901 1.00 1.00 C ATOM 600 CG LYS A 38 20.323 34.978 2.148 1.00 1.00 C ATOM 601 CD LYS A 38 20.836 36.257 2.812 1.00 1.00 C ATOM 602 CE LYS A 38 21.700 35.934 4.033 1.00 1.00 C ATOM 603 NZ LYS A 38 23.115 35.762 3.635 1.00 1.00 N ATOM 0 H LYS A 38 21.874 34.199 -1.616 1.00 1.00 H new ATOM 0 HA LYS A 38 19.315 34.354 -0.105 1.00 1.00 H new ATOM 0 HB2 LYS A 38 21.535 33.626 0.983 1.00 1.00 H new ATOM 0 HB3 LYS A 38 22.001 35.309 0.833 1.00 1.00 H new ATOM 0 HG2 LYS A 38 19.275 35.101 1.876 1.00 1.00 H new ATOM 0 HG3 LYS A 38 20.374 34.151 2.856 1.00 1.00 H new ATOM 0 HD2 LYS A 38 21.417 36.836 2.094 1.00 1.00 H new ATOM 0 HD3 LYS A 38 19.992 36.878 3.113 1.00 1.00 H new ATOM 0 HE2 LYS A 38 21.617 36.736 4.767 1.00 1.00 H new ATOM 0 HE3 LYS A 38 21.338 35.025 4.512 1.00 1.00 H new ATOM 0 HZ1 LYS A 38 23.698 35.611 4.483 1.00 1.00 H new ATOM 0 HZ2 LYS A 38 23.201 34.940 3.004 1.00 1.00 H new ATOM 0 HZ3 LYS A 38 23.442 36.615 3.138 1.00 1.00 H new ATOM 616 N CYS A 39 21.076 36.749 -1.484 1.00 1.00 N ATOM 617 CA CYS A 39 21.002 38.114 -1.974 1.00 1.00 C ATOM 618 C CYS A 39 20.851 38.070 -3.496 1.00 1.00 C ATOM 619 O CYS A 39 20.317 39.001 -4.097 1.00 1.00 O ATOM 620 CB CYS A 39 22.220 38.936 -1.545 1.00 1.00 C ATOM 621 SG CYS A 39 23.757 38.118 -2.108 1.00 1.00 S ATOM 0 H CYS A 39 21.949 36.266 -1.697 1.00 1.00 H new ATOM 0 HA CYS A 39 20.137 38.613 -1.538 1.00 1.00 H new ATOM 0 HB2 CYS A 39 22.158 39.940 -1.965 1.00 1.00 H new ATOM 0 HB3 CYS A 39 22.232 39.044 -0.460 1.00 1.00 H new ATOM 0 HG CYS A 39 24.582 38.011 -1.109 1.00 1.00 H new ATOM 626 N GLY A 40 21.329 36.979 -4.075 1.00 1.00 N ATOM 627 CA GLY A 40 21.254 36.802 -5.515 1.00 1.00 C ATOM 628 C GLY A 40 22.507 37.349 -6.202 1.00 1.00 C ATOM 629 O GLY A 40 22.495 37.614 -7.403 1.00 1.00 O ATOM 0 H GLY A 40 21.770 36.208 -3.573 1.00 1.00 H new ATOM 0 HA2 GLY A 40 21.140 35.744 -5.749 1.00 1.00 H new ATOM 0 HA3 GLY A 40 20.371 37.311 -5.902 1.00 1.00 H new ATOM 633 N LYS A 41 23.558 37.502 -5.410 1.00 1.00 N ATOM 634 CA LYS A 41 24.816 38.013 -5.926 1.00 1.00 C ATOM 635 C LYS A 41 25.688 36.842 -6.383 1.00 1.00 C ATOM 636 O LYS A 41 26.004 35.954 -5.593 1.00 1.00 O ATOM 637 CB LYS A 41 25.492 38.916 -4.892 1.00 1.00 C ATOM 638 CG LYS A 41 26.219 40.079 -5.572 1.00 1.00 C ATOM 639 CD LYS A 41 27.736 39.905 -5.481 1.00 1.00 C ATOM 640 CE LYS A 41 28.423 40.416 -6.749 1.00 1.00 C ATOM 641 NZ LYS A 41 29.492 39.483 -7.171 1.00 1.00 N ATOM 0 H LYS A 41 23.564 37.281 -4.414 1.00 1.00 H new ATOM 0 HA LYS A 41 24.642 38.642 -6.799 1.00 1.00 H new ATOM 0 HB2 LYS A 41 24.745 39.304 -4.199 1.00 1.00 H new ATOM 0 HB3 LYS A 41 26.201 38.334 -4.303 1.00 1.00 H new ATOM 0 HG2 LYS A 41 25.918 40.139 -6.618 1.00 1.00 H new ATOM 0 HG3 LYS A 41 25.928 41.019 -5.102 1.00 1.00 H new ATOM 0 HD2 LYS A 41 28.116 40.445 -4.614 1.00 1.00 H new ATOM 0 HD3 LYS A 41 27.977 38.852 -5.332 1.00 1.00 H new ATOM 0 HE2 LYS A 41 27.690 40.524 -7.548 1.00 1.00 H new ATOM 0 HE3 LYS A 41 28.845 41.404 -6.568 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 30.184 39.991 -7.758 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 29.968 39.097 -6.331 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 29.076 38.705 -7.722 1.00 1.00 H new ATOM 654 N GLU A 42 26.051 36.878 -7.657 1.00 1.00 N ATOM 655 CA GLU A 42 26.880 35.831 -8.229 1.00 1.00 C ATOM 656 C GLU A 42 28.361 36.139 -7.997 1.00 1.00 C ATOM 657 O GLU A 42 28.970 36.883 -8.763 1.00 1.00 O ATOM 658 CB GLU A 42 26.584 35.650 -9.719 1.00 1.00 C ATOM 659 CG GLU A 42 26.966 36.903 -10.509 1.00 1.00 C ATOM 660 CD GLU A 42 25.816 37.351 -11.415 1.00 1.00 C ATOM 661 OE1 GLU A 42 25.934 37.280 -12.647 1.00 1.00 O ATOM 662 OE2 GLU A 42 24.771 37.784 -10.794 1.00 1.00 O ATOM 0 H GLU A 42 25.786 37.616 -8.309 1.00 1.00 H new ATOM 0 HA GLU A 42 26.642 34.892 -7.728 1.00 1.00 H new ATOM 0 HB2 GLU A 42 27.136 34.792 -10.102 1.00 1.00 H new ATOM 0 HB3 GLU A 42 25.525 35.436 -9.860 1.00 1.00 H new ATOM 0 HG2 GLU A 42 27.225 37.707 -9.820 1.00 1.00 H new ATOM 0 HG3 GLU A 42 27.852 36.702 -11.112 1.00 1.00 H new ATOM 670 N GLY A 43 28.896 35.552 -6.936 1.00 1.00 N ATOM 671 CA GLY A 43 30.293 35.756 -6.594 1.00 1.00 C ATOM 672 C GLY A 43 30.567 35.349 -5.145 1.00 1.00 C ATOM 673 O GLY A 43 31.398 34.480 -4.886 1.00 1.00 O ATOM 0 H GLY A 43 28.387 34.936 -6.302 1.00 1.00 H new ATOM 0 HA2 GLY A 43 30.924 35.173 -7.265 1.00 1.00 H new ATOM 0 HA3 GLY A 43 30.557 36.804 -6.738 1.00 1.00 H new ATOM 677 N HIS A 44 29.853 35.999 -4.237 1.00 1.00 N ATOM 678 CA HIS A 44 30.009 35.716 -2.820 1.00 1.00 C ATOM 679 C HIS A 44 28.989 34.660 -2.392 1.00 1.00 C ATOM 680 O HIS A 44 28.050 34.363 -3.130 1.00 1.00 O ATOM 681 CB HIS A 44 29.913 37.002 -1.996 1.00 1.00 C ATOM 682 CG HIS A 44 28.500 37.481 -1.768 1.00 1.00 C ATOM 683 ND1 HIS A 44 27.947 38.543 -2.462 1.00 1.00 N ATOM 684 CD2 HIS A 44 27.532 37.032 -0.918 1.00 1.00 C ATOM 685 CE1 HIS A 44 26.703 38.717 -2.040 1.00 1.00 C ATOM 686 NE2 HIS A 44 26.448 37.780 -1.082 1.00 1.00 N ATOM 0 H HIS A 44 29.165 36.720 -4.455 1.00 1.00 H new ATOM 0 HA HIS A 44 31.002 35.307 -2.634 1.00 1.00 H new ATOM 0 HB2 HIS A 44 30.391 36.839 -1.030 1.00 1.00 H new ATOM 0 HB3 HIS A 44 30.475 37.788 -2.501 1.00 1.00 H new ATOM 0 HD1 HIS A 44 28.417 39.098 -3.177 1.00 1.00 H new ATOM 0 HD2 HIS A 44 27.631 36.207 -0.228 1.00 1.00 H new ATOM 0 HE1 HIS A 44 26.012 39.469 -2.393 1.00 1.00 H new ATOM 694 N GLN A 45 29.206 34.121 -1.201 1.00 1.00 N ATOM 695 CA GLN A 45 28.317 33.104 -0.666 1.00 1.00 C ATOM 696 C GLN A 45 27.724 33.565 0.667 1.00 1.00 C ATOM 697 O GLN A 45 28.124 34.597 1.204 1.00 1.00 O ATOM 698 CB GLN A 45 29.044 31.767 -0.510 1.00 1.00 C ATOM 699 CG GLN A 45 29.865 31.440 -1.758 1.00 1.00 C ATOM 700 CD GLN A 45 28.986 30.817 -2.845 1.00 1.00 C ATOM 701 OE1 GLN A 45 28.481 31.487 -3.730 1.00 1.00 O ATOM 702 NE2 GLN A 45 28.833 29.501 -2.728 1.00 1.00 N ATOM 0 H GLN A 45 29.985 34.370 -0.591 1.00 1.00 H new ATOM 0 HA GLN A 45 27.500 32.955 -1.372 1.00 1.00 H new ATOM 0 HB2 GLN A 45 29.699 31.805 0.361 1.00 1.00 H new ATOM 0 HB3 GLN A 45 28.319 30.974 -0.329 1.00 1.00 H new ATOM 0 HG2 GLN A 45 30.332 32.348 -2.139 1.00 1.00 H new ATOM 0 HG3 GLN A 45 30.670 30.753 -1.498 1.00 1.00 H new ATOM 0 HE21 GLN A 45 29.284 29.001 -1.962 1.00 1.00 H new ATOM 0 HE22 GLN A 45 28.264 28.992 -3.404 1.00 1.00 H new ATOM 711 N MET A 46 26.781 32.779 1.162 1.00 1.00 N ATOM 712 CA MET A 46 26.129 33.093 2.422 1.00 1.00 C ATOM 713 C MET A 46 27.146 33.164 3.563 1.00 1.00 C ATOM 714 O MET A 46 27.059 34.037 4.425 1.00 1.00 O ATOM 715 CB MET A 46 25.082 32.023 2.737 1.00 1.00 C ATOM 716 CG MET A 46 24.403 32.299 4.080 1.00 1.00 C ATOM 717 SD MET A 46 24.040 30.760 4.908 1.00 1.00 S ATOM 718 CE MET A 46 22.568 31.228 5.803 1.00 1.00 C ATOM 0 H MET A 46 26.452 31.924 0.713 1.00 1.00 H new ATOM 0 HA MET A 46 25.648 34.067 2.327 1.00 1.00 H new ATOM 0 HB2 MET A 46 24.333 31.998 1.945 1.00 1.00 H new ATOM 0 HB3 MET A 46 25.555 31.041 2.760 1.00 1.00 H new ATOM 0 HG2 MET A 46 25.051 32.914 4.705 1.00 1.00 H new ATOM 0 HG3 MET A 46 23.483 32.863 3.923 1.00 1.00 H new ATOM 0 HE1 MET A 46 22.206 30.376 6.378 1.00 1.00 H new ATOM 0 HE2 MET A 46 22.800 32.051 6.480 1.00 1.00 H new ATOM 0 HE3 MET A 46 21.799 31.544 5.098 1.00 1.00 H new ATOM 728 N LYS A 47 28.088 32.232 3.532 1.00 1.00 N ATOM 729 CA LYS A 47 29.121 32.178 4.552 1.00 1.00 C ATOM 730 C LYS A 47 30.005 33.422 4.444 1.00 1.00 C ATOM 731 O LYS A 47 30.702 33.777 5.393 1.00 1.00 O ATOM 732 CB LYS A 47 29.896 30.862 4.460 1.00 1.00 C ATOM 733 CG LYS A 47 30.596 30.545 5.783 1.00 1.00 C ATOM 734 CD LYS A 47 31.990 31.173 5.830 1.00 1.00 C ATOM 735 CE LYS A 47 33.005 30.210 6.450 1.00 1.00 C ATOM 736 NZ LYS A 47 33.466 29.226 5.446 1.00 1.00 N ATOM 0 H LYS A 47 28.157 31.508 2.816 1.00 1.00 H new ATOM 0 HA LYS A 47 28.675 32.190 5.547 1.00 1.00 H new ATOM 0 HB2 LYS A 47 29.214 30.052 4.202 1.00 1.00 H new ATOM 0 HB3 LYS A 47 30.634 30.925 3.660 1.00 1.00 H new ATOM 0 HG2 LYS A 47 29.997 30.918 6.614 1.00 1.00 H new ATOM 0 HG3 LYS A 47 30.675 29.465 5.907 1.00 1.00 H new ATOM 0 HD2 LYS A 47 32.306 31.441 4.822 1.00 1.00 H new ATOM 0 HD3 LYS A 47 31.958 32.096 6.410 1.00 1.00 H new ATOM 0 HE2 LYS A 47 33.857 30.770 6.837 1.00 1.00 H new ATOM 0 HE3 LYS A 47 32.553 29.691 7.296 1.00 1.00 H new ATOM 0 HZ1 LYS A 47 34.154 28.580 5.883 1.00 1.00 H new ATOM 0 HZ2 LYS A 47 32.653 28.680 5.096 1.00 1.00 H new ATOM 0 HZ3 LYS A 47 33.916 29.725 4.652 1.00 1.00 H new ATOM 749 N ASP A 48 29.949 34.049 3.278 1.00 1.00 N ATOM 750 CA ASP A 48 30.736 35.245 3.033 1.00 1.00 C ATOM 751 C ASP A 48 29.799 36.407 2.698 1.00 1.00 C ATOM 752 O ASP A 48 30.229 37.415 2.139 1.00 1.00 O ATOM 753 CB ASP A 48 31.685 35.047 1.849 1.00 1.00 C ATOM 754 CG ASP A 48 33.145 35.415 2.123 1.00 1.00 C ATOM 755 OD1 ASP A 48 34.044 34.564 2.044 1.00 1.00 O ATOM 756 OD2 ASP A 48 33.347 36.651 2.432 1.00 1.00 O ATOM 0 H ASP A 48 29.371 33.751 2.493 1.00 1.00 H new ATOM 0 HA ASP A 48 31.318 35.455 3.930 1.00 1.00 H new ATOM 0 HB2 ASP A 48 31.641 34.003 1.538 1.00 1.00 H new ATOM 0 HB3 ASP A 48 31.326 35.645 1.011 1.00 1.00 H new ATOM 762 N CYS A 49 28.535 36.228 3.053 1.00 1.00 N ATOM 763 CA CYS A 49 27.534 37.250 2.797 1.00 1.00 C ATOM 764 C CYS A 49 27.503 38.203 3.994 1.00 1.00 C ATOM 765 O CYS A 49 27.053 37.831 5.076 1.00 1.00 O ATOM 766 CB CYS A 49 26.160 36.637 2.520 1.00 1.00 C ATOM 767 SG CYS A 49 24.971 37.950 2.059 1.00 1.00 S ATOM 0 H CYS A 49 28.181 35.391 3.516 1.00 1.00 H new ATOM 0 HA CYS A 49 27.800 37.806 1.898 1.00 1.00 H new ATOM 0 HB2 CYS A 49 26.235 35.904 1.717 1.00 1.00 H new ATOM 0 HB3 CYS A 49 25.804 36.107 3.403 1.00 1.00 H new ATOM 0 HG CYS A 49 25.146 38.276 0.813 1.00 1.00 H new