USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 168 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 16 HIS : no HD1:sc= -0.443 K(o=-1.3,f=-3.3) USER MOD Set 1.2: A 27 CYS SG : rot 53:sc= 0.0487 USER MOD Set 1.3: A 28 CYS SG : rot -104:sc= -0.715 USER MOD Set 1.4: A 38 CYS SG : rot -84:sc= -0.162 USER MOD Set 1.5: A 39 THR OG1 : rot 130:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -3.04! C(o=-3!,f=-4.1!) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 187 N TYR A 15 -1.662 1.142 -2.114 1.00 0.00 N ATOM 188 CA TYR A 15 -0.707 2.210 -2.387 1.00 0.00 C ATOM 189 C TYR A 15 -0.987 2.857 -3.739 1.00 0.00 C ATOM 190 O TYR A 15 -1.774 2.345 -4.535 1.00 0.00 O ATOM 191 CB TYR A 15 0.723 1.665 -2.355 1.00 0.00 C ATOM 192 CG TYR A 15 1.061 0.784 -3.536 1.00 0.00 C ATOM 193 CD1 TYR A 15 1.573 1.326 -4.707 1.00 0.00 C ATOM 194 CD2 TYR A 15 0.868 -0.590 -3.480 1.00 0.00 C ATOM 195 CE1 TYR A 15 1.885 0.525 -5.789 1.00 0.00 C ATOM 196 CE2 TYR A 15 1.178 -1.399 -4.556 1.00 0.00 C ATOM 197 CZ TYR A 15 1.685 -0.837 -5.708 1.00 0.00 C ATOM 198 OH TYR A 15 1.994 -1.640 -6.783 1.00 0.00 O ATOM 0 HA TYR A 15 -0.816 2.968 -1.612 1.00 0.00 H new ATOM 0 HB2 TYR A 15 1.421 2.501 -2.325 1.00 0.00 H new ATOM 0 HB3 TYR A 15 0.866 1.097 -1.436 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.730 2.392 -4.774 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.469 -1.034 -2.580 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.283 0.963 -6.692 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.024 -2.466 -4.495 1.00 0.00 H new ATOM 0 HH TYR A 15 1.795 -2.574 -6.562 1.00 0.00 H new ATOM 208 N HIS A 16 -0.334 3.987 -3.993 1.00 0.00 N ATOM 209 CA HIS A 16 -0.510 4.705 -5.251 1.00 0.00 C ATOM 210 C HIS A 16 0.672 4.462 -6.186 1.00 0.00 C ATOM 211 O HIS A 16 1.808 4.814 -5.871 1.00 0.00 O ATOM 212 CB HIS A 16 -0.667 6.204 -4.988 1.00 0.00 C ATOM 213 CG HIS A 16 -2.046 6.593 -4.552 1.00 0.00 C ATOM 214 ND1 HIS A 16 -3.145 6.527 -5.382 1.00 0.00 N ATOM 215 CD2 HIS A 16 -2.501 7.054 -3.363 1.00 0.00 C ATOM 216 CE1 HIS A 16 -4.216 6.932 -4.723 1.00 0.00 C ATOM 217 NE2 HIS A 16 -3.852 7.257 -3.496 1.00 0.00 N ATOM 0 H HIS A 16 0.321 4.425 -3.345 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.414 4.330 -5.732 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.047 6.507 -4.222 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.413 6.752 -5.895 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.911 7.229 -2.476 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.219 6.988 -5.120 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.474 7.603 -2.765 1.00 0.00 H new ATOM 225 N SER A 17 0.394 3.857 -7.336 1.00 0.00 N ATOM 226 CA SER A 17 1.435 3.563 -8.314 1.00 0.00 C ATOM 227 C SER A 17 1.624 4.733 -9.276 1.00 0.00 C ATOM 228 O SER A 17 1.771 4.542 -10.482 1.00 0.00 O ATOM 229 CB SER A 17 1.084 2.296 -9.098 1.00 0.00 C ATOM 230 OG SER A 17 2.244 1.705 -9.658 1.00 0.00 O ATOM 0 H SER A 17 -0.542 3.561 -7.613 1.00 0.00 H new ATOM 0 HA SER A 17 2.369 3.403 -7.776 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.590 1.582 -8.439 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.377 2.539 -9.891 1.00 0.00 H new ATOM 0 HG SER A 17 1.993 0.897 -10.152 1.00 0.00 H new ATOM 236 N GLY A 18 1.620 5.945 -8.730 1.00 0.00 N ATOM 237 CA GLY A 18 1.791 7.129 -9.551 1.00 0.00 C ATOM 238 C GLY A 18 2.283 8.321 -8.754 1.00 0.00 C ATOM 239 O GLY A 18 2.620 8.194 -7.578 1.00 0.00 O ATOM 0 H GLY A 18 1.501 6.128 -7.734 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.499 6.913 -10.351 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.842 7.379 -10.025 1.00 0.00 H new ATOM 243 N PHE A 19 2.324 9.483 -9.397 1.00 0.00 N ATOM 244 CA PHE A 19 2.780 10.704 -8.742 1.00 0.00 C ATOM 245 C PHE A 19 1.657 11.733 -8.666 1.00 0.00 C ATOM 246 O PHE A 19 0.571 11.524 -9.206 1.00 0.00 O ATOM 247 CB PHE A 19 3.978 11.293 -9.490 1.00 0.00 C ATOM 248 CG PHE A 19 5.010 10.269 -9.868 1.00 0.00 C ATOM 249 CD1 PHE A 19 5.772 9.641 -8.895 1.00 0.00 C ATOM 250 CD2 PHE A 19 5.219 9.935 -11.196 1.00 0.00 C ATOM 251 CE1 PHE A 19 6.723 8.700 -9.242 1.00 0.00 C ATOM 252 CE2 PHE A 19 6.168 8.993 -11.549 1.00 0.00 C ATOM 253 CZ PHE A 19 6.921 8.375 -10.569 1.00 0.00 C ATOM 0 H PHE A 19 2.047 9.605 -10.371 1.00 0.00 H new ATOM 0 HA PHE A 19 3.084 10.450 -7.727 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.624 11.791 -10.393 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.446 12.056 -8.868 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.621 9.890 -7.855 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.633 10.416 -11.965 1.00 0.00 H new ATOM 0 HE1 PHE A 19 7.311 8.219 -8.475 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.320 8.741 -12.588 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.663 7.639 -10.841 1.00 0.00 H new ATOM 263 N PHE A 20 1.927 12.846 -7.992 1.00 0.00 N ATOM 264 CA PHE A 20 0.939 13.909 -7.844 1.00 0.00 C ATOM 265 C PHE A 20 1.382 15.169 -8.582 1.00 0.00 C ATOM 266 O PHE A 20 2.287 15.876 -8.139 1.00 0.00 O ATOM 267 CB PHE A 20 0.715 14.224 -6.364 1.00 0.00 C ATOM 268 CG PHE A 20 -0.477 15.101 -6.111 1.00 0.00 C ATOM 269 CD1 PHE A 20 -1.737 14.550 -5.946 1.00 0.00 C ATOM 270 CD2 PHE A 20 -0.338 16.477 -6.039 1.00 0.00 C ATOM 271 CE1 PHE A 20 -2.836 15.355 -5.713 1.00 0.00 C ATOM 272 CE2 PHE A 20 -1.433 17.288 -5.806 1.00 0.00 C ATOM 273 CZ PHE A 20 -2.684 16.725 -5.644 1.00 0.00 C ATOM 0 H PHE A 20 2.821 13.035 -7.540 1.00 0.00 H new ATOM 0 HA PHE A 20 0.002 13.563 -8.280 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.591 13.290 -5.817 1.00 0.00 H new ATOM 0 HB3 PHE A 20 1.605 14.711 -5.966 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -1.862 13.479 -6.000 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.638 16.922 -6.166 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.813 14.912 -5.585 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.311 18.360 -5.751 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.542 17.356 -5.464 1.00 0.00 H new ATOM 283 N VAL A 21 0.736 15.444 -9.712 1.00 0.00 N ATOM 284 CA VAL A 21 1.061 16.618 -10.512 1.00 0.00 C ATOM 285 C VAL A 21 -0.201 17.363 -10.932 1.00 0.00 C ATOM 286 O VAL A 21 -1.224 16.750 -11.237 1.00 0.00 O ATOM 287 CB VAL A 21 1.862 16.235 -11.770 1.00 0.00 C ATOM 288 CG1 VAL A 21 2.165 17.470 -12.607 1.00 0.00 C ATOM 289 CG2 VAL A 21 3.145 15.514 -11.386 1.00 0.00 C ATOM 0 H VAL A 21 -0.015 14.869 -10.093 1.00 0.00 H new ATOM 0 HA VAL A 21 1.672 17.269 -9.886 1.00 0.00 H new ATOM 0 HB VAL A 21 1.257 15.557 -12.372 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.732 17.180 -13.492 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.231 17.941 -12.913 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.750 18.175 -12.017 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.698 15.251 -12.288 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.756 16.166 -10.762 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.901 14.607 -10.832 1.00 0.00 H new ATOM 299 N ASP A 22 -0.120 18.689 -10.949 1.00 0.00 N ATOM 300 CA ASP A 22 -1.256 19.518 -11.335 1.00 0.00 C ATOM 301 C ASP A 22 -2.427 19.317 -10.377 1.00 0.00 C ATOM 302 O ASP A 22 -3.567 19.139 -10.803 1.00 0.00 O ATOM 303 CB ASP A 22 -1.690 19.195 -12.765 1.00 0.00 C ATOM 304 CG ASP A 22 -2.311 20.388 -13.466 1.00 0.00 C ATOM 305 OD1 ASP A 22 -3.086 21.120 -12.816 1.00 0.00 O ATOM 306 OD2 ASP A 22 -2.022 20.588 -14.663 1.00 0.00 O ATOM 0 H ASP A 22 0.719 19.212 -10.700 1.00 0.00 H new ATOM 0 HA ASP A 22 -0.944 20.561 -11.286 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.826 18.852 -13.335 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -2.407 18.374 -12.747 1.00 0.00 H new ATOM 311 N GLY A 23 -2.137 19.344 -9.080 1.00 0.00 N ATOM 312 CA GLY A 23 -3.175 19.161 -8.083 1.00 0.00 C ATOM 313 C GLY A 23 -3.957 17.880 -8.290 1.00 0.00 C ATOM 314 O GLY A 23 -5.166 17.838 -8.058 1.00 0.00 O ATOM 0 H GLY A 23 -1.201 19.489 -8.702 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.724 19.152 -7.091 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.858 20.010 -8.114 1.00 0.00 H new ATOM 318 N LYS A 24 -3.270 16.832 -8.728 1.00 0.00 N ATOM 319 CA LYS A 24 -3.907 15.543 -8.967 1.00 0.00 C ATOM 320 C LYS A 24 -2.863 14.441 -9.125 1.00 0.00 C ATOM 321 O LYS A 24 -1.672 14.716 -9.262 1.00 0.00 O ATOM 322 CB LYS A 24 -4.787 15.610 -10.217 1.00 0.00 C ATOM 323 CG LYS A 24 -6.197 16.103 -9.942 1.00 0.00 C ATOM 324 CD LYS A 24 -7.182 15.578 -10.973 1.00 0.00 C ATOM 325 CE LYS A 24 -8.609 15.985 -10.638 1.00 0.00 C ATOM 326 NZ LYS A 24 -8.929 17.349 -11.146 1.00 0.00 N ATOM 0 H LYS A 24 -2.269 16.850 -8.925 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.530 15.308 -8.104 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.317 16.268 -10.947 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -4.839 14.619 -10.668 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.507 15.785 -8.946 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.210 17.193 -9.947 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -6.916 15.959 -11.959 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.114 14.491 -11.022 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.303 15.264 -11.070 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.751 15.957 -9.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.910 17.590 -10.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -8.283 18.040 -10.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -8.818 17.369 -12.180 1.00 0.00 H new ATOM 340 N PHE A 25 -3.320 13.194 -9.107 1.00 0.00 N ATOM 341 CA PHE A 25 -2.426 12.050 -9.249 1.00 0.00 C ATOM 342 C PHE A 25 -2.247 11.679 -10.718 1.00 0.00 C ATOM 343 O PHE A 25 -2.832 12.304 -11.603 1.00 0.00 O ATOM 344 CB PHE A 25 -2.971 10.850 -8.471 1.00 0.00 C ATOM 345 CG PHE A 25 -2.751 10.946 -6.988 1.00 0.00 C ATOM 346 CD1 PHE A 25 -1.502 10.698 -6.442 1.00 0.00 C ATOM 347 CD2 PHE A 25 -3.793 11.287 -6.141 1.00 0.00 C ATOM 348 CE1 PHE A 25 -1.296 10.785 -5.078 1.00 0.00 C ATOM 349 CE2 PHE A 25 -3.593 11.377 -4.776 1.00 0.00 C ATOM 350 CZ PHE A 25 -2.343 11.126 -4.244 1.00 0.00 C ATOM 0 H PHE A 25 -4.304 12.949 -8.996 1.00 0.00 H new ATOM 0 HA PHE A 25 -1.454 12.327 -8.841 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.039 10.756 -8.666 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -2.497 9.941 -8.842 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.679 10.434 -7.090 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.772 11.485 -6.552 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -0.318 10.587 -4.665 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.413 11.643 -4.126 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.185 11.196 -3.178 1.00 0.00 H new ATOM 360 N LEU A 26 -1.433 10.660 -10.970 1.00 0.00 N ATOM 361 CA LEU A 26 -1.174 10.205 -12.331 1.00 0.00 C ATOM 362 C LEU A 26 -1.619 8.757 -12.515 1.00 0.00 C ATOM 363 O LEU A 26 -1.927 8.327 -13.627 1.00 0.00 O ATOM 364 CB LEU A 26 0.313 10.339 -12.662 1.00 0.00 C ATOM 365 CG LEU A 26 0.802 11.751 -12.989 1.00 0.00 C ATOM 366 CD1 LEU A 26 0.900 12.589 -11.724 1.00 0.00 C ATOM 367 CD2 LEU A 26 2.146 11.698 -13.701 1.00 0.00 C ATOM 0 H LEU A 26 -0.941 10.133 -10.249 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.749 10.832 -13.012 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.889 9.963 -11.816 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.536 9.693 -13.511 1.00 0.00 H new ATOM 0 HG LEU A 26 0.078 12.220 -13.655 1.00 0.00 H new ATOM 0 HD11 LEU A 26 1.249 13.590 -11.977 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.081 12.655 -11.254 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.602 12.123 -11.033 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.479 12.711 -13.926 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.879 11.210 -13.059 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.044 11.135 -14.629 1.00 0.00 H new ATOM 379 N CYS A 27 -1.651 8.009 -11.417 1.00 0.00 N ATOM 380 CA CYS A 27 -2.058 6.611 -11.455 1.00 0.00 C ATOM 381 C CYS A 27 -3.579 6.486 -11.432 1.00 0.00 C ATOM 382 O CYS A 27 -4.158 5.679 -12.158 1.00 0.00 O ATOM 383 CB CYS A 27 -1.455 5.849 -10.272 1.00 0.00 C ATOM 384 SG CYS A 27 -1.544 6.744 -8.688 1.00 0.00 S ATOM 0 H CYS A 27 -1.399 8.349 -10.489 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.689 6.177 -12.384 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.971 4.895 -10.167 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.411 5.625 -10.492 1.00 0.00 H new ATOM 0 HG CYS A 27 -2.769 7.119 -8.470 1.00 0.00 H new ATOM 389 N CYS A 28 -4.220 7.292 -10.592 1.00 0.00 N ATOM 390 CA CYS A 28 -5.673 7.274 -10.472 1.00 0.00 C ATOM 391 C CYS A 28 -6.271 8.609 -10.907 1.00 0.00 C ATOM 392 O CYS A 28 -7.407 8.665 -11.379 1.00 0.00 O ATOM 393 CB CYS A 28 -6.083 6.964 -9.031 1.00 0.00 C ATOM 394 SG CYS A 28 -5.098 7.837 -7.773 1.00 0.00 S ATOM 0 H CYS A 28 -3.755 7.966 -9.984 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.057 6.493 -11.128 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -7.133 7.224 -8.900 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.997 5.890 -8.863 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.254 7.010 -7.232 1.00 0.00 H new ATOM 399 N GLN A 29 -5.499 9.678 -10.745 1.00 0.00 N ATOM 400 CA GLN A 29 -5.954 11.011 -11.120 1.00 0.00 C ATOM 401 C GLN A 29 -7.159 11.432 -10.285 1.00 0.00 C ATOM 402 O GLN A 29 -8.145 11.942 -10.815 1.00 0.00 O ATOM 403 CB GLN A 29 -6.310 11.052 -12.607 1.00 0.00 C ATOM 404 CG GLN A 29 -5.162 10.648 -13.519 1.00 0.00 C ATOM 405 CD GLN A 29 -4.303 11.826 -13.933 1.00 0.00 C ATOM 406 OE1 GLN A 29 -4.638 12.979 -13.662 1.00 0.00 O ATOM 407 NE2 GLN A 29 -3.187 11.541 -14.594 1.00 0.00 N ATOM 0 H GLN A 29 -4.556 9.647 -10.357 1.00 0.00 H new ATOM 0 HA GLN A 29 -5.141 11.711 -10.928 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.157 10.390 -12.788 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.632 12.060 -12.867 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.541 9.911 -13.010 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.563 10.165 -14.410 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -2.948 10.570 -14.797 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -2.568 12.293 -14.898 1.00 0.00 H new ATOM 416 N GLN A 30 -7.072 11.212 -8.977 1.00 0.00 N ATOM 417 CA GLN A 30 -8.155 11.568 -8.069 1.00 0.00 C ATOM 418 C GLN A 30 -8.208 13.076 -7.846 1.00 0.00 C ATOM 419 O GLN A 30 -7.380 13.819 -8.373 1.00 0.00 O ATOM 420 CB GLN A 30 -7.984 10.848 -6.730 1.00 0.00 C ATOM 421 CG GLN A 30 -7.997 9.332 -6.848 1.00 0.00 C ATOM 422 CD GLN A 30 -9.396 8.754 -6.780 1.00 0.00 C ATOM 423 OE1 GLN A 30 -10.356 9.362 -7.255 1.00 0.00 O ATOM 424 NE2 GLN A 30 -9.521 7.571 -6.190 1.00 0.00 N ATOM 0 H GLN A 30 -6.263 10.789 -8.523 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.094 11.255 -8.525 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.044 11.161 -6.276 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -8.782 11.158 -6.056 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -7.533 9.041 -7.790 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.392 8.904 -6.049 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.699 7.101 -5.810 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -10.439 7.132 -6.117 1.00 0.00 H new ATOM 433 N SER A 31 -9.185 13.519 -7.064 1.00 0.00 N ATOM 434 CA SER A 31 -9.347 14.940 -6.775 1.00 0.00 C ATOM 435 C SER A 31 -8.585 15.328 -5.513 1.00 0.00 C ATOM 436 O SER A 31 -7.762 16.245 -5.528 1.00 0.00 O ATOM 437 CB SER A 31 -10.830 15.283 -6.615 1.00 0.00 C ATOM 438 OG SER A 31 -11.026 16.685 -6.558 1.00 0.00 O ATOM 0 H SER A 31 -9.877 12.916 -6.619 1.00 0.00 H new ATOM 0 HA SER A 31 -8.938 15.505 -7.613 1.00 0.00 H new ATOM 0 HB2 SER A 31 -11.395 14.867 -7.450 1.00 0.00 H new ATOM 0 HB3 SER A 31 -11.217 14.821 -5.707 1.00 0.00 H new ATOM 0 HG SER A 31 -11.982 16.878 -6.457 1.00 0.00 H new ATOM 444 N CYS A 32 -8.861 14.624 -4.421 1.00 0.00 N ATOM 445 CA CYS A 32 -8.204 14.893 -3.149 1.00 0.00 C ATOM 446 C CYS A 32 -6.769 14.373 -3.158 1.00 0.00 C ATOM 447 O CYS A 32 -6.390 13.576 -4.016 1.00 0.00 O ATOM 448 CB CYS A 32 -8.983 14.249 -2.000 1.00 0.00 C ATOM 449 SG CYS A 32 -10.739 14.730 -1.933 1.00 0.00 S ATOM 0 H CYS A 32 -9.537 13.861 -4.392 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.181 15.973 -3.003 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.917 13.165 -2.093 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -8.507 14.518 -1.057 1.00 0.00 H new ATOM 0 HG CYS A 32 -11.314 14.134 -0.931 1.00 0.00 H new ATOM 454 N LYS A 33 -5.973 14.829 -2.196 1.00 0.00 N ATOM 455 CA LYS A 33 -4.581 14.410 -2.090 1.00 0.00 C ATOM 456 C LYS A 33 -4.444 13.204 -1.167 1.00 0.00 C ATOM 457 O LYS A 33 -3.773 12.229 -1.500 1.00 0.00 O ATOM 458 CB LYS A 33 -3.718 15.563 -1.573 1.00 0.00 C ATOM 459 CG LYS A 33 -3.206 16.481 -2.670 1.00 0.00 C ATOM 460 CD LYS A 33 -2.335 17.592 -2.107 1.00 0.00 C ATOM 461 CE LYS A 33 -0.894 17.138 -1.937 1.00 0.00 C ATOM 462 NZ LYS A 33 -0.122 18.061 -1.060 1.00 0.00 N ATOM 0 H LYS A 33 -6.269 15.490 -1.478 1.00 0.00 H new ATOM 0 HA LYS A 33 -4.237 14.124 -3.084 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -4.299 16.150 -0.862 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -2.868 15.153 -1.028 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -2.634 15.900 -3.394 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.050 16.915 -3.206 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.370 18.455 -2.772 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.732 17.915 -1.144 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.877 16.134 -1.512 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.414 17.079 -2.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.855 17.717 -0.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.116 19.013 -1.478 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.565 18.098 -0.120 1.00 0.00 H new ATOM 476 N ALA A 34 -5.086 13.278 -0.006 1.00 0.00 N ATOM 477 CA ALA A 34 -5.039 12.191 0.964 1.00 0.00 C ATOM 478 C ALA A 34 -6.055 11.106 0.623 1.00 0.00 C ATOM 479 O ALA A 34 -6.707 10.553 1.508 1.00 0.00 O ATOM 480 CB ALA A 34 -5.284 12.725 2.368 1.00 0.00 C ATOM 0 H ALA A 34 -5.645 14.080 0.286 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.045 11.746 0.925 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.246 11.902 3.082 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.517 13.458 2.618 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -6.265 13.198 2.411 1.00 0.00 H new ATOM 486 N ALA A 35 -6.185 10.808 -0.666 1.00 0.00 N ATOM 487 CA ALA A 35 -7.121 9.789 -1.123 1.00 0.00 C ATOM 488 C ALA A 35 -6.580 8.388 -0.856 1.00 0.00 C ATOM 489 O ALA A 35 -5.373 8.173 -0.749 1.00 0.00 O ATOM 490 CB ALA A 35 -7.415 9.970 -2.604 1.00 0.00 C ATOM 0 H ALA A 35 -5.654 11.258 -1.412 1.00 0.00 H new ATOM 0 HA ALA A 35 -8.049 9.905 -0.563 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -8.116 9.202 -2.932 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.852 10.955 -2.771 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -6.489 9.883 -3.172 1.00 0.00 H new ATOM 496 N PRO A 36 -7.494 7.412 -0.746 1.00 0.00 N ATOM 497 CA PRO A 36 -7.132 6.014 -0.490 1.00 0.00 C ATOM 498 C PRO A 36 -6.440 5.367 -1.685 1.00 0.00 C ATOM 499 O PRO A 36 -6.906 5.476 -2.818 1.00 0.00 O ATOM 500 CB PRO A 36 -8.481 5.342 -0.223 1.00 0.00 C ATOM 501 CG PRO A 36 -9.475 6.189 -0.939 1.00 0.00 C ATOM 502 CD PRO A 36 -8.950 7.597 -0.863 1.00 0.00 C ATOM 0 HA PRO A 36 -6.424 5.920 0.333 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.493 4.317 -0.595 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.696 5.296 0.845 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -9.586 5.869 -1.975 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -10.458 6.114 -0.475 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.212 8.172 -1.751 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.357 8.132 -0.005 1.00 0.00 H new ATOM 510 N GLY A 37 -5.325 4.691 -1.423 1.00 0.00 N ATOM 511 CA GLY A 37 -4.588 4.035 -2.487 1.00 0.00 C ATOM 512 C GLY A 37 -5.498 3.482 -3.567 1.00 0.00 C ATOM 513 O GLY A 37 -6.494 2.821 -3.271 1.00 0.00 O ATOM 0 H GLY A 37 -4.919 4.586 -0.493 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.890 4.744 -2.932 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.994 3.224 -2.067 1.00 0.00 H new ATOM 517 N CYS A 38 -5.156 3.753 -4.822 1.00 0.00 N ATOM 518 CA CYS A 38 -5.949 3.280 -5.951 1.00 0.00 C ATOM 519 C CYS A 38 -5.585 1.840 -6.306 1.00 0.00 C ATOM 520 O CYS A 38 -6.440 1.054 -6.715 1.00 0.00 O ATOM 521 CB CYS A 38 -5.738 4.185 -7.164 1.00 0.00 C ATOM 522 SG CYS A 38 -4.031 4.192 -7.800 1.00 0.00 S ATOM 0 H CYS A 38 -4.334 4.298 -5.083 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.000 3.310 -5.663 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.410 3.868 -7.961 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.019 5.204 -6.897 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.316 5.034 -7.114 1.00 0.00 H new ATOM 527 N THR A 39 -4.309 1.502 -6.147 1.00 0.00 N ATOM 528 CA THR A 39 -3.831 0.159 -6.451 1.00 0.00 C ATOM 529 C THR A 39 -4.370 -0.856 -5.451 1.00 0.00 C ATOM 530 O THR A 39 -4.102 -0.764 -4.252 1.00 0.00 O ATOM 531 CB THR A 39 -2.292 0.098 -6.451 1.00 0.00 C ATOM 532 OG1 THR A 39 -1.763 1.054 -7.376 1.00 0.00 O ATOM 533 CG2 THR A 39 -1.807 -1.296 -6.819 1.00 0.00 C ATOM 0 H THR A 39 -3.588 2.140 -5.809 1.00 0.00 H new ATOM 0 HA THR A 39 -4.197 -0.089 -7.447 1.00 0.00 H new ATOM 0 HB THR A 39 -1.940 0.334 -5.447 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.073 1.590 -6.933 1.00 0.00 H new ATOM 0 HG21 THR A 39 -0.717 -1.316 -6.813 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.187 -2.016 -6.095 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.169 -1.556 -7.814 1.00 0.00 H new