USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 225 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 Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 114:sc= 0.472 USER MOD Single : A 26 SER OG : rot 180:sc= -0.0204 USER MOD Single : A 29 SER OG : rot 95:sc= 0.14 USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.188 F(o=-0.83,f=-0.19) USER MOD Single : A 33 LYS NZ :NH3+ -135:sc= 0.332 (180deg=-2.83!) USER MOD Single : A 35 ASN : amide:sc= -1.07 K(o=-1.1,f=-1.6) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= 0.494 K(o=0.49,f=-6.5!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -138:sc= 0.711 (180deg=-0.804) USER MOD Single : A 47 GLN : amide:sc= -0.347 K(o=-0.35,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 31.176 26.034 30.973 1.00 0.00 N ATOM 40 CA CYS A 4 30.872 24.642 30.656 1.00 0.00 C ATOM 41 C CYS A 4 30.652 24.330 29.175 1.00 0.00 C ATOM 42 O CYS A 4 29.669 24.750 28.567 1.00 0.00 O ATOM 43 CB CYS A 4 29.677 24.194 31.456 1.00 0.00 C ATOM 44 SG CYS A 4 29.421 22.395 31.278 1.00 0.00 S ATOM 0 HA CYS A 4 31.769 24.085 30.927 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.822 24.444 32.507 1.00 0.00 H new ATOM 0 HB3 CYS A 4 28.788 24.728 31.121 1.00 0.00 H new ATOM 49 N ARG A 5 31.592 23.568 28.605 1.00 0.00 N ATOM 50 CA ARG A 5 31.615 23.166 27.206 1.00 0.00 C ATOM 51 C ARG A 5 30.572 22.109 26.846 1.00 0.00 C ATOM 52 O ARG A 5 29.804 21.621 27.674 1.00 0.00 O ATOM 53 CB ARG A 5 33.000 22.767 26.734 1.00 0.00 C ATOM 54 CG ARG A 5 33.630 21.628 27.497 1.00 0.00 C ATOM 55 CD ARG A 5 35.065 21.443 27.004 1.00 0.00 C ATOM 56 NE ARG A 5 36.080 22.117 27.796 1.00 0.00 N ATOM 57 CZ ARG A 5 36.489 21.830 29.007 1.00 0.00 C ATOM 58 NH1 ARG A 5 36.007 20.866 29.739 1.00 0.00 N ATOM 59 NH2 ARG A 5 37.401 22.598 29.494 1.00 0.00 N ATOM 0 H ARG A 5 32.386 23.203 29.132 1.00 0.00 H new ATOM 0 HA ARG A 5 31.331 24.064 26.658 1.00 0.00 H new ATOM 0 HB2 ARG A 5 32.943 22.492 25.681 1.00 0.00 H new ATOM 0 HB3 ARG A 5 33.655 23.636 26.801 1.00 0.00 H new ATOM 0 HG2 ARG A 5 33.622 21.839 28.566 1.00 0.00 H new ATOM 0 HG3 ARG A 5 33.058 20.712 27.349 1.00 0.00 H new ATOM 0 HD2 ARG A 5 35.291 20.377 26.983 1.00 0.00 H new ATOM 0 HD3 ARG A 5 35.129 21.803 25.977 1.00 0.00 H new ATOM 0 HE ARG A 5 36.532 22.916 27.352 1.00 0.00 H new ATOM 0 HH11 ARG A 5 35.259 20.275 29.376 1.00 0.00 H new ATOM 0 HH12 ARG A 5 36.377 20.703 30.675 1.00 0.00 H new ATOM 0 HH21 ARG A 5 37.761 23.376 28.941 1.00 0.00 H new ATOM 0 HH22 ARG A 5 37.763 22.429 30.433 1.00 0.00 H new ATOM 73 N CYS A 6 30.558 21.830 25.556 1.00 0.00 N ATOM 74 CA CYS A 6 29.730 20.832 24.895 1.00 0.00 C ATOM 75 C CYS A 6 30.473 19.470 24.826 1.00 0.00 C ATOM 76 O CYS A 6 31.652 19.418 25.159 1.00 0.00 O ATOM 77 CB CYS A 6 29.300 21.375 23.530 1.00 0.00 C ATOM 78 SG CYS A 6 29.167 23.138 23.192 1.00 0.00 S ATOM 0 H CYS A 6 31.162 22.324 24.899 1.00 0.00 H new ATOM 0 HA CYS A 6 28.822 20.638 25.466 1.00 0.00 H new ATOM 0 HB2 CYS A 6 29.998 20.968 22.798 1.00 0.00 H new ATOM 0 HB3 CYS A 6 28.324 20.941 23.315 1.00 0.00 H new ATOM 218 N LEU A 18 35.936 27.110 27.511 1.00 0.00 N ATOM 219 CA LEU A 18 34.619 27.151 28.104 1.00 0.00 C ATOM 220 C LEU A 18 33.770 28.345 27.660 1.00 0.00 C ATOM 221 O LEU A 18 33.273 29.122 28.477 1.00 0.00 O ATOM 222 CB LEU A 18 34.752 26.890 29.591 1.00 0.00 C ATOM 223 CG LEU A 18 35.321 25.486 29.817 1.00 0.00 C ATOM 224 CD1 LEU A 18 35.686 25.418 31.261 1.00 0.00 C ATOM 225 CD2 LEU A 18 34.241 24.471 29.523 1.00 0.00 C ATOM 0 HA LEU A 18 34.000 26.344 27.713 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.405 27.635 30.044 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.780 26.982 30.075 1.00 0.00 H new ATOM 0 HG LEU A 18 36.180 25.283 29.178 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.100 24.435 31.486 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.428 26.184 31.485 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.797 25.585 31.869 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.633 23.466 29.680 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.394 24.638 30.188 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.915 24.576 28.488 1.00 0.00 H new ATOM 237 N SER A 19 33.635 28.472 26.332 1.00 0.00 N ATOM 238 CA SER A 19 32.808 29.503 25.672 1.00 0.00 C ATOM 239 C SER A 19 31.346 29.097 25.925 1.00 0.00 C ATOM 240 O SER A 19 30.458 29.942 25.945 1.00 0.00 O ATOM 241 CB SER A 19 33.165 29.616 24.183 1.00 0.00 C ATOM 242 OG SER A 19 34.500 30.103 24.063 1.00 0.00 O ATOM 0 H SER A 19 34.104 27.852 25.671 1.00 0.00 H new ATOM 0 HA SER A 19 32.986 30.500 26.075 1.00 0.00 H new ATOM 0 HB2 SER A 19 33.074 28.644 23.699 1.00 0.00 H new ATOM 0 HB3 SER A 19 32.472 30.289 23.679 1.00 0.00 H new ATOM 0 HG SER A 19 34.737 30.177 23.115 1.00 0.00 H new ATOM 248 N GLY A 20 31.107 27.786 26.107 1.00 0.00 N ATOM 249 CA GLY A 20 29.827 27.194 26.430 1.00 0.00 C ATOM 250 C GLY A 20 29.609 27.536 27.908 1.00 0.00 C ATOM 251 O GLY A 20 30.572 27.707 28.668 1.00 0.00 O ATOM 0 H GLY A 20 31.847 27.089 26.025 1.00 0.00 H new ATOM 0 HA2 GLY A 20 29.032 27.603 25.806 1.00 0.00 H new ATOM 0 HA3 GLY A 20 29.836 26.116 26.269 1.00 0.00 H new ATOM 255 N THR A 21 28.365 27.575 28.369 1.00 0.00 N ATOM 256 CA THR A 21 28.054 27.959 29.734 1.00 0.00 C ATOM 257 C THR A 21 26.949 27.131 30.353 1.00 0.00 C ATOM 258 O THR A 21 25.984 26.762 29.684 1.00 0.00 O ATOM 259 CB THR A 21 27.553 29.424 29.673 1.00 0.00 C ATOM 260 OG1 THR A 21 28.492 30.227 28.997 1.00 0.00 O ATOM 261 CG2 THR A 21 27.327 30.125 30.995 1.00 0.00 C ATOM 0 H THR A 21 27.547 27.341 27.806 1.00 0.00 H new ATOM 0 HA THR A 21 28.948 27.817 30.342 1.00 0.00 H new ATOM 0 HB THR A 21 26.588 29.323 29.176 1.00 0.00 H new ATOM 0 HG1 THR A 21 28.102 30.550 28.158 1.00 0.00 H new ATOM 0 HG21 THR A 21 26.978 31.141 30.813 1.00 0.00 H new ATOM 0 HG22 THR A 21 26.578 29.582 31.571 1.00 0.00 H new ATOM 0 HG23 THR A 21 28.262 30.157 31.554 1.00 0.00 H new ATOM 269 N VAL A 22 27.085 26.854 31.645 1.00 0.00 N ATOM 270 CA VAL A 22 26.101 26.153 32.417 1.00 0.00 C ATOM 271 C VAL A 22 25.262 27.178 33.145 1.00 0.00 C ATOM 272 O VAL A 22 25.709 28.193 33.684 1.00 0.00 O ATOM 273 CB VAL A 22 26.587 25.012 33.261 1.00 0.00 C ATOM 274 CG1 VAL A 22 27.716 25.296 34.174 1.00 0.00 C ATOM 275 CG2 VAL A 22 25.412 24.428 34.032 1.00 0.00 C ATOM 0 H VAL A 22 27.907 27.123 32.185 1.00 0.00 H new ATOM 0 HA VAL A 22 25.475 25.594 31.721 1.00 0.00 H new ATOM 0 HB VAL A 22 27.006 24.296 32.554 1.00 0.00 H new ATOM 0 HG11 VAL A 22 27.973 24.393 34.727 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.579 25.624 33.594 1.00 0.00 H new ATOM 0 HG13 VAL A 22 27.429 26.081 34.874 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.758 23.598 34.648 1.00 0.00 H new ATOM 0 HG22 VAL A 22 24.977 25.197 34.670 1.00 0.00 H new ATOM 0 HG23 VAL A 22 24.658 24.070 33.331 1.00 0.00 H new ATOM 285 N TRP A 23 24.008 26.838 33.053 1.00 0.00 N ATOM 286 CA TRP A 23 22.822 27.469 33.564 1.00 0.00 C ATOM 287 C TRP A 23 22.211 26.394 34.411 1.00 0.00 C ATOM 288 O TRP A 23 22.027 25.236 34.024 1.00 0.00 O ATOM 289 CB TRP A 23 21.909 27.887 32.425 1.00 0.00 C ATOM 290 CG TRP A 23 22.628 28.470 31.264 1.00 0.00 C ATOM 291 CD1 TRP A 23 23.061 27.770 30.191 1.00 0.00 C ATOM 292 CD2 TRP A 23 23.131 29.824 31.113 1.00 0.00 C ATOM 293 NE1 TRP A 23 23.785 28.610 29.374 1.00 0.00 N ATOM 294 CE2 TRP A 23 23.821 29.886 29.877 1.00 0.00 C ATOM 295 CE3 TRP A 23 23.084 31.004 31.887 1.00 0.00 C ATOM 296 CZ2 TRP A 23 24.384 31.068 29.412 1.00 0.00 C ATOM 297 CZ3 TRP A 23 23.598 32.219 31.393 1.00 0.00 C ATOM 298 CH2 TRP A 23 24.220 32.252 30.133 1.00 0.00 C ATOM 0 H TRP A 23 23.760 25.989 32.544 1.00 0.00 H new ATOM 0 HA TRP A 23 23.013 28.384 34.125 1.00 0.00 H new ATOM 0 HB2 TRP A 23 21.341 27.019 32.090 1.00 0.00 H new ATOM 0 HB3 TRP A 23 21.189 28.615 32.798 1.00 0.00 H new ATOM 0 HD1 TRP A 23 22.870 26.723 30.005 1.00 0.00 H new ATOM 0 HE1 TRP A 23 24.236 28.321 28.506 1.00 0.00 H new ATOM 0 HE3 TRP A 23 22.647 30.975 32.874 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 24.949 31.071 28.492 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 23.514 33.122 31.980 1.00 0.00 H new ATOM 0 HH2 TRP A 23 24.569 33.189 29.725 1.00 0.00 H new ATOM 309 N VAL A 24 22.050 26.767 35.654 1.00 0.00 N ATOM 310 CA VAL A 24 21.542 25.874 36.657 1.00 0.00 C ATOM 311 C VAL A 24 20.051 26.030 36.775 1.00 0.00 C ATOM 312 O VAL A 24 19.522 27.136 36.703 1.00 0.00 O ATOM 313 CB VAL A 24 22.343 26.151 37.917 1.00 0.00 C ATOM 314 CG1 VAL A 24 21.643 25.466 39.103 1.00 0.00 C ATOM 315 CG2 VAL A 24 23.851 26.011 37.567 1.00 0.00 C ATOM 0 H VAL A 24 22.269 27.702 35.998 1.00 0.00 H new ATOM 0 HA VAL A 24 21.670 24.819 36.413 1.00 0.00 H new ATOM 0 HB VAL A 24 22.361 27.164 38.318 1.00 0.00 H new ATOM 0 HG11 VAL A 24 22.206 25.655 40.017 1.00 0.00 H new ATOM 0 HG12 VAL A 24 20.634 25.864 39.210 1.00 0.00 H new ATOM 0 HG13 VAL A 24 21.592 24.392 38.924 1.00 0.00 H new ATOM 0 HG21 VAL A 24 24.450 26.205 38.456 1.00 0.00 H new ATOM 0 HG22 VAL A 24 24.049 25.001 37.209 1.00 0.00 H new ATOM 0 HG23 VAL A 24 24.112 26.729 36.789 1.00 0.00 H new ATOM 325 N GLY A 25 19.377 24.893 36.924 1.00 0.00 N ATOM 326 CA GLY A 25 17.936 24.896 37.050 1.00 0.00 C ATOM 327 C GLY A 25 17.174 24.972 35.699 1.00 0.00 C ATOM 328 O GLY A 25 16.017 24.575 35.657 1.00 0.00 O ATOM 0 H GLY A 25 19.807 23.969 36.959 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.628 23.993 37.577 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.639 25.743 37.669 1.00 0.00 H new ATOM 332 N SER A 26 17.828 25.420 34.610 1.00 0.00 N ATOM 333 CA SER A 26 17.379 25.547 33.199 1.00 0.00 C ATOM 334 C SER A 26 18.338 26.412 32.369 1.00 0.00 C ATOM 335 O SER A 26 18.994 27.305 32.900 1.00 0.00 O ATOM 336 CB SER A 26 15.969 26.153 33.095 1.00 0.00 C ATOM 337 OG SER A 26 15.601 26.603 31.793 1.00 0.00 O ATOM 0 H SER A 26 18.793 25.739 34.702 1.00 0.00 H new ATOM 0 HA SER A 26 17.367 24.532 32.802 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.245 25.408 33.424 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.899 26.993 33.787 1.00 0.00 H new ATOM 0 HG SER A 26 14.693 26.970 31.818 1.00 0.00 H new ATOM 343 N CYS A 27 18.372 26.181 31.055 1.00 0.00 N ATOM 344 CA CYS A 27 19.160 26.911 30.042 1.00 0.00 C ATOM 345 C CYS A 27 18.693 28.356 29.879 1.00 0.00 C ATOM 346 O CYS A 27 17.539 28.717 30.130 1.00 0.00 O ATOM 347 CB CYS A 27 19.000 26.207 28.680 1.00 0.00 C ATOM 348 SG CYS A 27 20.151 26.636 27.344 1.00 0.00 S ATOM 0 H CYS A 27 17.818 25.434 30.637 1.00 0.00 H new ATOM 0 HA CYS A 27 20.197 26.917 30.377 1.00 0.00 H new ATOM 0 HB2 CYS A 27 19.076 25.133 28.851 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.989 26.402 28.322 1.00 0.00 H new ATOM 353 N ALA A 28 19.628 29.184 29.418 1.00 0.00 N ATOM 354 CA ALA A 28 19.416 30.586 29.122 1.00 0.00 C ATOM 355 C ALA A 28 18.482 30.715 27.906 1.00 0.00 C ATOM 356 O ALA A 28 18.688 30.091 26.868 1.00 0.00 O ATOM 357 CB ALA A 28 20.786 31.199 28.886 1.00 0.00 C ATOM 0 H ALA A 28 20.585 28.880 29.236 1.00 0.00 H new ATOM 0 HA ALA A 28 18.929 31.117 29.940 1.00 0.00 H new ATOM 0 HB1 ALA A 28 20.676 32.259 28.658 1.00 0.00 H new ATOM 0 HB2 ALA A 28 21.396 31.081 29.781 1.00 0.00 H new ATOM 0 HB3 ALA A 28 21.270 30.697 28.049 1.00 0.00 H new ATOM 363 N SER A 29 17.494 31.594 28.035 1.00 0.00 N ATOM 364 CA SER A 29 16.387 31.951 27.128 1.00 0.00 C ATOM 365 C SER A 29 16.608 31.964 25.611 1.00 0.00 C ATOM 366 O SER A 29 15.654 31.774 24.868 1.00 0.00 O ATOM 367 CB SER A 29 15.866 33.330 27.536 1.00 0.00 C ATOM 368 OG SER A 29 15.941 33.506 28.942 1.00 0.00 O ATOM 0 H SER A 29 17.436 32.151 28.888 1.00 0.00 H new ATOM 0 HA SER A 29 15.696 31.118 27.262 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.448 34.105 27.037 1.00 0.00 H new ATOM 0 HB3 SER A 29 14.834 33.445 27.206 1.00 0.00 H new ATOM 0 HG SER A 29 16.776 33.966 29.170 1.00 0.00 H new ATOM 374 N GLY A 30 17.830 32.221 25.144 1.00 0.00 N ATOM 375 CA GLY A 30 18.197 32.288 23.719 1.00 0.00 C ATOM 376 C GLY A 30 19.270 31.288 23.284 1.00 0.00 C ATOM 377 O GLY A 30 19.800 31.372 22.178 1.00 0.00 O ATOM 0 H GLY A 30 18.622 32.395 25.763 1.00 0.00 H new ATOM 0 HA2 GLY A 30 17.302 32.122 23.120 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.548 33.296 23.496 1.00 0.00 H new ATOM 381 N TRP A 31 19.708 30.428 24.194 1.00 0.00 N ATOM 382 CA TRP A 31 20.715 29.392 23.954 1.00 0.00 C ATOM 383 C TRP A 31 20.028 28.036 23.733 1.00 0.00 C ATOM 384 O TRP A 31 18.804 27.929 23.767 1.00 0.00 O ATOM 385 CB TRP A 31 21.671 29.297 25.152 1.00 0.00 C ATOM 386 CG TRP A 31 22.443 30.512 25.589 1.00 0.00 C ATOM 387 CD1 TRP A 31 22.008 31.787 25.744 1.00 0.00 C ATOM 388 CD2 TRP A 31 23.849 30.549 25.947 1.00 0.00 C ATOM 389 NE1 TRP A 31 23.069 32.608 26.074 1.00 0.00 N ATOM 390 CE2 TRP A 31 24.239 31.895 26.162 1.00 0.00 C ATOM 391 CE3 TRP A 31 24.844 29.567 26.073 1.00 0.00 C ATOM 392 CZ2 TRP A 31 25.570 32.248 26.402 1.00 0.00 C ATOM 393 CZ3 TRP A 31 26.166 29.898 26.412 1.00 0.00 C ATOM 394 CH2 TRP A 31 26.543 31.241 26.552 1.00 0.00 C ATOM 0 H TRP A 31 19.363 30.429 25.154 1.00 0.00 H new ATOM 0 HA TRP A 31 21.285 29.656 23.063 1.00 0.00 H new ATOM 0 HB2 TRP A 31 21.088 28.957 26.008 1.00 0.00 H new ATOM 0 HB3 TRP A 31 22.396 28.514 24.929 1.00 0.00 H new ATOM 0 HD1 TRP A 31 20.985 32.112 25.627 1.00 0.00 H new ATOM 0 HE1 TRP A 31 22.993 33.613 26.232 1.00 0.00 H new ATOM 0 HE3 TRP A 31 24.587 28.532 25.905 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 25.851 33.288 26.472 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 26.894 29.116 26.565 1.00 0.00 H new ATOM 0 HH2 TRP A 31 27.568 31.500 26.772 1.00 0.00 H new ATOM 405 N HIS A 32 20.819 26.995 23.452 1.00 0.00 N ATOM 406 CA HIS A 32 20.288 25.638 23.279 1.00 0.00 C ATOM 407 C HIS A 32 21.348 24.627 23.700 1.00 0.00 C ATOM 408 O HIS A 32 22.540 24.963 23.774 1.00 0.00 O ATOM 409 CB HIS A 32 19.862 25.319 21.834 1.00 0.00 C ATOM 410 CG HIS A 32 19.032 26.348 21.102 1.00 0.00 C ATOM 411 ND1 HIS A 32 19.482 27.559 20.648 1.00 0.00 N flip ATOM 412 CD2 HIS A 32 17.730 26.205 20.675 1.00 0.00 C flip ATOM 413 CE1 HIS A 32 18.446 28.161 19.928 1.00 0.00 C flip ATOM 414 NE2 HIS A 32 17.410 27.306 19.972 1.00 0.00 N flip ATOM 0 H HIS A 32 21.830 27.066 23.339 1.00 0.00 H new ATOM 0 HA HIS A 32 19.395 25.576 23.901 1.00 0.00 H new ATOM 0 HB2 HIS A 32 20.765 25.140 21.250 1.00 0.00 H new ATOM 0 HB3 HIS A 32 19.301 24.385 21.848 1.00 0.00 H new ATOM 0 HD2 HIS A 32 17.084 25.362 20.869 1.00 0.00 H new ATOM 0 HE1 HIS A 32 18.473 29.121 19.435 1.00 0.00 H new ATOM 0 HE2 HIS A 32 16.504 27.470 19.532 1.00 0.00 H new ATOM 422 N LYS A 33 20.906 23.391 23.916 1.00 0.00 N ATOM 423 CA LYS A 33 21.758 22.260 24.273 1.00 0.00 C ATOM 424 C LYS A 33 22.781 21.953 23.211 1.00 0.00 C ATOM 425 O LYS A 33 22.445 21.690 22.064 1.00 0.00 O ATOM 426 CB LYS A 33 20.936 20.982 24.495 1.00 0.00 C ATOM 427 CG LYS A 33 20.978 20.627 25.955 1.00 0.00 C ATOM 428 CD LYS A 33 20.127 21.678 26.671 1.00 0.00 C ATOM 429 CE LYS A 33 19.984 21.193 28.076 1.00 0.00 C ATOM 430 NZ LYS A 33 19.154 19.976 28.112 1.00 0.00 N ATOM 0 H LYS A 33 19.919 23.142 23.846 1.00 0.00 H new ATOM 0 HA LYS A 33 22.260 22.559 25.193 1.00 0.00 H new ATOM 0 HB2 LYS A 33 19.906 21.135 24.173 1.00 0.00 H new ATOM 0 HB3 LYS A 33 21.339 20.165 23.896 1.00 0.00 H new ATOM 0 HG2 LYS A 33 20.584 19.625 26.124 1.00 0.00 H new ATOM 0 HG3 LYS A 33 22.002 20.634 26.329 1.00 0.00 H new ATOM 0 HD2 LYS A 33 20.606 22.656 26.641 1.00 0.00 H new ATOM 0 HD3 LYS A 33 19.153 21.786 26.193 1.00 0.00 H new ATOM 0 HE2 LYS A 33 20.967 20.984 28.498 1.00 0.00 H new ATOM 0 HE3 LYS A 33 19.531 21.970 28.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.463 20.050 28.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 18.651 19.872 27.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 19.761 19.146 28.268 1.00 0.00 H new ATOM 444 N CYS A 34 24.034 22.037 23.614 1.00 0.00 N ATOM 445 CA CYS A 34 25.156 21.719 22.765 1.00 0.00 C ATOM 446 C CYS A 34 25.559 20.240 23.012 1.00 0.00 C ATOM 447 O CYS A 34 26.552 19.788 22.439 1.00 0.00 O ATOM 448 CB CYS A 34 26.237 22.730 23.114 1.00 0.00 C ATOM 449 SG CYS A 34 27.583 22.942 21.918 1.00 0.00 S ATOM 0 H CYS A 34 24.300 22.332 24.553 1.00 0.00 H new ATOM 0 HA CYS A 34 24.946 21.792 21.698 1.00 0.00 H new ATOM 0 HB2 CYS A 34 25.760 23.699 23.262 1.00 0.00 H new ATOM 0 HB3 CYS A 34 26.675 22.441 24.069 1.00 0.00 H new ATOM 454 N ASN A 35 24.840 19.484 23.874 1.00 0.00 N ATOM 455 CA ASN A 35 25.164 18.079 24.114 1.00 0.00 C ATOM 456 C ASN A 35 23.911 17.293 24.512 1.00 0.00 C ATOM 457 O ASN A 35 22.878 17.875 24.841 1.00 0.00 O ATOM 458 CB ASN A 35 26.307 17.950 25.140 1.00 0.00 C ATOM 459 CG ASN A 35 26.018 18.594 26.473 1.00 0.00 C ATOM 460 OD1 ASN A 35 25.627 19.742 26.587 1.00 0.00 O ATOM 461 ND2 ASN A 35 26.218 17.867 27.537 1.00 0.00 N ATOM 0 H ASN A 35 24.041 19.829 24.405 1.00 0.00 H new ATOM 0 HA ASN A 35 25.527 17.635 23.187 1.00 0.00 H new ATOM 0 HB2 ASN A 35 26.520 16.893 25.299 1.00 0.00 H new ATOM 0 HB3 ASN A 35 27.208 18.397 24.721 1.00 0.00 H new ATOM 0 HD21 ASN A 35 26.047 18.260 28.463 1.00 0.00 H new ATOM 0 HD22 ASN A 35 26.545 16.905 27.444 1.00 0.00 H new ATOM 468 N ASP A 36 24.036 15.966 24.459 1.00 0.00 N ATOM 469 CA ASP A 36 22.955 15.021 24.743 1.00 0.00 C ATOM 470 C ASP A 36 22.501 15.065 26.206 1.00 0.00 C ATOM 471 O ASP A 36 21.319 15.062 26.528 1.00 0.00 O ATOM 472 CB ASP A 36 23.435 13.618 24.317 1.00 0.00 C ATOM 473 CG ASP A 36 22.387 12.898 23.460 1.00 0.00 C ATOM 474 OD1 ASP A 36 22.124 13.368 22.324 1.00 0.00 O ATOM 475 OD2 ASP A 36 21.814 11.886 23.918 1.00 0.00 O ATOM 0 H ASP A 36 24.913 15.508 24.211 1.00 0.00 H new ATOM 0 HA ASP A 36 22.068 15.298 24.173 1.00 0.00 H new ATOM 0 HB2 ASP A 36 24.366 13.706 23.757 1.00 0.00 H new ATOM 0 HB3 ASP A 36 23.652 13.022 25.204 1.00 0.00 H new ATOM 480 N GLU A 37 23.495 15.124 27.079 1.00 0.00 N ATOM 481 CA GLU A 37 23.416 15.234 28.531 1.00 0.00 C ATOM 482 C GLU A 37 23.533 16.709 28.943 1.00 0.00 C ATOM 483 O GLU A 37 23.593 17.588 28.086 1.00 0.00 O ATOM 484 CB GLU A 37 24.487 14.337 29.146 1.00 0.00 C ATOM 485 CG GLU A 37 25.890 14.746 28.701 1.00 0.00 C ATOM 486 CD GLU A 37 26.859 13.579 28.922 1.00 0.00 C ATOM 487 OE1 GLU A 37 26.982 12.731 28.006 1.00 0.00 O ATOM 488 OE2 GLU A 37 27.462 13.489 30.012 1.00 0.00 O ATOM 0 H GLU A 37 24.464 15.094 26.763 1.00 0.00 H new ATOM 0 HA GLU A 37 22.452 14.890 28.907 1.00 0.00 H new ATOM 0 HB2 GLU A 37 24.422 14.385 30.233 1.00 0.00 H new ATOM 0 HB3 GLU A 37 24.302 13.301 28.861 1.00 0.00 H new ATOM 0 HG2 GLU A 37 25.881 15.030 27.649 1.00 0.00 H new ATOM 0 HG3 GLU A 37 26.221 15.619 29.264 1.00 0.00 H new ATOM 495 N TYR A 38 23.607 17.042 30.234 1.00 0.00 N ATOM 496 CA TYR A 38 23.665 18.433 30.685 1.00 0.00 C ATOM 497 C TYR A 38 24.584 18.604 31.884 1.00 0.00 C ATOM 498 O TYR A 38 25.622 19.251 31.778 1.00 0.00 O ATOM 499 CB TYR A 38 22.270 18.919 31.047 1.00 0.00 C ATOM 500 CG TYR A 38 21.165 18.037 30.609 1.00 0.00 C ATOM 501 CD1 TYR A 38 20.837 18.033 29.253 1.00 0.00 C ATOM 502 CD2 TYR A 38 20.679 17.077 31.499 1.00 0.00 C ATOM 503 CE1 TYR A 38 20.020 17.001 28.759 1.00 0.00 C ATOM 504 CE2 TYR A 38 19.871 16.043 31.011 1.00 0.00 C ATOM 505 CZ TYR A 38 19.523 16.006 29.638 1.00 0.00 C ATOM 506 OH TYR A 38 18.747 15.002 29.155 1.00 0.00 O ATOM 0 H TYR A 38 23.628 16.359 30.991 1.00 0.00 H new ATOM 0 HA TYR A 38 24.068 19.026 29.864 1.00 0.00 H new ATOM 0 HB2 TYR A 38 22.213 19.037 32.129 1.00 0.00 H new ATOM 0 HB3 TYR A 38 22.121 19.906 30.610 1.00 0.00 H new ATOM 0 HD1 TYR A 38 21.204 18.808 28.596 1.00 0.00 H new ATOM 0 HD2 TYR A 38 20.923 17.131 32.550 1.00 0.00 H new ATOM 0 HE1 TYR A 38 19.771 16.966 27.709 1.00 0.00 H new ATOM 0 HE2 TYR A 38 19.513 15.275 31.680 1.00 0.00 H new ATOM 0 HH TYR A 38 18.491 14.404 29.888 1.00 0.00 H new ATOM 516 N ASN A 39 24.155 18.054 33.026 1.00 0.00 N ATOM 517 CA ASN A 39 24.816 18.130 34.317 1.00 0.00 C ATOM 518 C ASN A 39 24.054 17.435 35.455 1.00 0.00 C ATOM 519 O ASN A 39 22.914 17.006 35.307 1.00 0.00 O ATOM 520 CB ASN A 39 25.122 19.597 34.693 1.00 0.00 C ATOM 521 CG ASN A 39 26.562 19.754 35.130 1.00 0.00 C ATOM 522 OD1 ASN A 39 27.001 19.161 36.099 1.00 0.00 O ATOM 523 ND2 ASN A 39 27.329 20.531 34.419 1.00 0.00 N ATOM 0 H ASN A 39 23.289 17.516 33.067 1.00 0.00 H new ATOM 0 HA ASN A 39 25.749 17.579 34.199 1.00 0.00 H new ATOM 0 HB2 ASN A 39 24.925 20.244 33.838 1.00 0.00 H new ATOM 0 HB3 ASN A 39 24.457 19.917 35.495 1.00 0.00 H new ATOM 0 HD21 ASN A 39 28.310 20.649 34.671 1.00 0.00 H new ATOM 0 HD22 ASN A 39 26.948 21.022 33.610 1.00 0.00 H new ATOM 530 N ILE A 40 24.716 17.426 36.613 1.00 0.00 N ATOM 531 CA ILE A 40 24.358 16.942 37.938 1.00 0.00 C ATOM 532 C ILE A 40 22.977 17.375 38.447 1.00 0.00 C ATOM 533 O ILE A 40 22.245 16.675 39.150 1.00 0.00 O ATOM 534 CB ILE A 40 25.461 17.532 38.854 1.00 0.00 C ATOM 535 CG1 ILE A 40 25.413 17.097 40.310 1.00 0.00 C ATOM 536 CG2 ILE A 40 25.377 19.056 38.898 1.00 0.00 C ATOM 537 CD1 ILE A 40 25.392 15.577 40.354 1.00 0.00 C ATOM 0 H ILE A 40 25.657 17.819 36.639 1.00 0.00 H new ATOM 0 HA ILE A 40 24.295 15.854 37.925 1.00 0.00 H new ATOM 0 HB ILE A 40 26.376 17.152 38.400 1.00 0.00 H new ATOM 0 HG12 ILE A 40 26.279 17.481 40.850 1.00 0.00 H new ATOM 0 HG13 ILE A 40 24.527 17.503 40.799 1.00 0.00 H new ATOM 0 HG21 ILE A 40 26.161 19.445 39.547 1.00 0.00 H new ATOM 0 HG22 ILE A 40 25.506 19.457 37.893 1.00 0.00 H new ATOM 0 HG23 ILE A 40 24.403 19.356 39.286 1.00 0.00 H new ATOM 0 HD11 ILE A 40 25.358 15.243 41.391 1.00 0.00 H new ATOM 0 HD12 ILE A 40 24.512 15.210 39.825 1.00 0.00 H new ATOM 0 HD13 ILE A 40 26.291 15.187 39.877 1.00 0.00 H new ATOM 549 N ALA A 41 22.682 18.613 38.081 1.00 0.00 N ATOM 550 CA ALA A 41 21.521 19.413 38.399 1.00 0.00 C ATOM 551 C ALA A 41 21.155 20.402 37.286 1.00 0.00 C ATOM 552 O ALA A 41 20.001 20.657 36.957 1.00 0.00 O ATOM 553 CB ALA A 41 21.951 20.238 39.618 1.00 0.00 C ATOM 0 H ALA A 41 23.327 19.135 37.487 1.00 0.00 H new ATOM 0 HA ALA A 41 20.656 18.768 38.554 1.00 0.00 H new ATOM 0 HB1 ALA A 41 21.128 20.880 39.932 1.00 0.00 H new ATOM 0 HB2 ALA A 41 22.220 19.568 40.434 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.811 20.854 39.355 1.00 0.00 H new ATOM 559 N TYR A 42 22.219 21.000 36.765 1.00 0.00 N ATOM 560 CA TYR A 42 22.302 22.027 35.752 1.00 0.00 C ATOM 561 C TYR A 42 22.225 21.551 34.304 1.00 0.00 C ATOM 562 O TYR A 42 22.020 20.379 34.021 1.00 0.00 O ATOM 563 CB TYR A 42 23.677 22.650 35.875 1.00 0.00 C ATOM 564 CG TYR A 42 24.376 22.831 37.171 1.00 0.00 C ATOM 565 CD1 TYR A 42 23.654 22.957 38.347 1.00 0.00 C ATOM 566 CD2 TYR A 42 25.748 23.081 37.136 1.00 0.00 C ATOM 567 CE1 TYR A 42 24.306 23.280 39.529 1.00 0.00 C ATOM 568 CE2 TYR A 42 26.419 23.391 38.320 1.00 0.00 C ATOM 569 CZ TYR A 42 25.708 23.471 39.542 1.00 0.00 C ATOM 570 OH TYR A 42 26.341 23.802 40.696 1.00 0.00 O ATOM 0 H TYR A 42 23.152 20.740 37.086 1.00 0.00 H new ATOM 0 HA TYR A 42 21.448 22.680 35.930 1.00 0.00 H new ATOM 0 HB2 TYR A 42 24.341 22.056 35.247 1.00 0.00 H new ATOM 0 HB3 TYR A 42 23.609 23.639 35.421 1.00 0.00 H new ATOM 0 HD1 TYR A 42 22.585 22.804 38.344 1.00 0.00 H new ATOM 0 HD2 TYR A 42 26.286 23.035 36.201 1.00 0.00 H new ATOM 0 HE1 TYR A 42 23.741 23.386 40.443 1.00 0.00 H new ATOM 0 HE2 TYR A 42 27.484 23.570 38.304 1.00 0.00 H new ATOM 0 HH TYR A 42 27.302 23.894 40.527 1.00 0.00 H new ATOM 580 N GLU A 43 22.522 22.492 33.404 1.00 0.00 N ATOM 581 CA GLU A 43 22.582 22.278 31.969 1.00 0.00 C ATOM 582 C GLU A 43 23.589 23.177 31.240 1.00 0.00 C ATOM 583 O GLU A 43 23.522 24.408 31.266 1.00 0.00 O ATOM 584 CB GLU A 43 21.258 22.538 31.273 1.00 0.00 C ATOM 585 CG GLU A 43 20.028 21.651 31.513 1.00 0.00 C ATOM 586 CD GLU A 43 18.733 22.406 31.170 1.00 0.00 C ATOM 587 OE1 GLU A 43 18.734 23.171 30.181 1.00 0.00 O ATOM 588 OE2 GLU A 43 17.711 22.179 31.847 1.00 0.00 O ATOM 0 H GLU A 43 22.733 23.454 33.671 1.00 0.00 H new ATOM 0 HA GLU A 43 22.879 21.231 31.906 1.00 0.00 H new ATOM 0 HB2 GLU A 43 20.965 23.557 31.524 1.00 0.00 H new ATOM 0 HB3 GLU A 43 21.456 22.518 30.201 1.00 0.00 H new ATOM 0 HG2 GLU A 43 20.100 20.749 30.905 1.00 0.00 H new ATOM 0 HG3 GLU A 43 20.003 21.331 32.555 1.00 0.00 H new ATOM 595 N CYS A 44 24.492 22.532 30.511 1.00 0.00 N ATOM 596 CA CYS A 44 25.517 23.161 29.696 1.00 0.00 C ATOM 597 C CYS A 44 24.963 23.462 28.285 1.00 0.00 C ATOM 598 O CYS A 44 24.636 22.573 27.497 1.00 0.00 O ATOM 599 CB CYS A 44 26.753 22.257 29.717 1.00 0.00 C ATOM 600 SG CYS A 44 27.423 22.031 31.390 1.00 0.00 S ATOM 0 H CYS A 44 24.529 21.513 30.472 1.00 0.00 H new ATOM 0 HA CYS A 44 25.818 24.131 30.092 1.00 0.00 H new ATOM 0 HB2 CYS A 44 26.495 21.284 29.298 1.00 0.00 H new ATOM 0 HB3 CYS A 44 27.523 22.686 29.076 1.00 0.00 H new ATOM 605 N CYS A 45 24.781 24.747 27.972 1.00 0.00 N ATOM 606 CA CYS A 45 24.325 25.244 26.676 1.00 0.00 C ATOM 607 C CYS A 45 25.446 26.054 26.048 1.00 0.00 C ATOM 608 O CYS A 45 26.456 26.384 26.663 1.00 0.00 O ATOM 609 CB CYS A 45 23.062 26.105 26.801 1.00 0.00 C ATOM 610 SG CYS A 45 21.628 25.247 27.484 1.00 0.00 S ATOM 0 H CYS A 45 24.954 25.497 28.641 1.00 0.00 H new ATOM 0 HA CYS A 45 24.069 24.391 26.048 1.00 0.00 H new ATOM 0 HB2 CYS A 45 23.287 26.966 27.430 1.00 0.00 H new ATOM 0 HB3 CYS A 45 22.802 26.490 25.815 1.00 0.00 H new ATOM 615 N LYS A 46 25.242 26.427 24.794 1.00 0.00 N ATOM 616 CA LYS A 46 26.193 27.235 24.033 1.00 0.00 C ATOM 617 C LYS A 46 25.522 28.388 23.287 1.00 0.00 C ATOM 618 O LYS A 46 24.296 28.386 23.150 1.00 0.00 O ATOM 619 CB LYS A 46 27.104 26.299 23.225 1.00 0.00 C ATOM 620 CG LYS A 46 26.759 26.172 21.767 1.00 0.00 C ATOM 621 CD LYS A 46 25.365 25.625 21.609 1.00 0.00 C ATOM 622 CE LYS A 46 24.504 26.622 20.877 1.00 0.00 C ATOM 623 NZ LYS A 46 23.153 26.620 21.474 1.00 0.00 N ATOM 0 H LYS A 46 24.405 26.177 24.268 1.00 0.00 H new ATOM 0 HA LYS A 46 26.861 27.784 24.697 1.00 0.00 H new ATOM 0 HB2 LYS A 46 28.131 26.655 23.309 1.00 0.00 H new ATOM 0 HB3 LYS A 46 27.072 25.308 23.677 1.00 0.00 H new ATOM 0 HG2 LYS A 46 26.833 27.145 21.282 1.00 0.00 H new ATOM 0 HG3 LYS A 46 27.474 25.514 21.272 1.00 0.00 H new ATOM 0 HD2 LYS A 46 25.394 24.684 21.060 1.00 0.00 H new ATOM 0 HD3 LYS A 46 24.936 25.410 22.588 1.00 0.00 H new ATOM 0 HE2 LYS A 46 24.943 27.618 20.942 1.00 0.00 H new ATOM 0 HE3 LYS A 46 24.448 26.366 19.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 22.440 26.661 20.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 23.020 25.751 22.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 23.047 27.447 22.096 1.00 0.00 H new ATOM 637 N GLN A 47 26.344 29.297 22.781 1.00 0.00 N ATOM 638 CA GLN A 47 26.050 30.490 21.971 1.00 0.00 C ATOM 639 C GLN A 47 27.342 31.035 21.344 1.00 0.00 C ATOM 640 O GLN A 47 28.228 31.459 22.119 1.00 0.00 O ATOM 641 CB GLN A 47 25.346 31.559 22.827 1.00 0.00 C ATOM 642 CG GLN A 47 23.886 31.712 22.438 1.00 0.00 C ATOM 643 CD GLN A 47 23.230 32.984 22.954 1.00 0.00 C ATOM 644 OE1 GLN A 47 23.842 33.961 23.364 1.00 0.00 O ATOM 645 NE2 GLN A 47 21.925 33.047 22.927 1.00 0.00 N ATOM 0 H GLN A 47 27.348 29.214 22.942 1.00 0.00 H new ATOM 0 HA GLN A 47 25.374 30.214 21.162 1.00 0.00 H new ATOM 0 HB2 GLN A 47 25.416 31.287 23.880 1.00 0.00 H new ATOM 0 HB3 GLN A 47 25.857 32.515 22.710 1.00 0.00 H new ATOM 0 HG2 GLN A 47 23.808 31.692 21.351 1.00 0.00 H new ATOM 0 HG3 GLN A 47 23.330 30.853 22.813 1.00 0.00 H new ATOM 0 HE21 GLN A 47 21.383 32.251 22.591 1.00 0.00 H new ATOM 0 HE22 GLN A 47 21.449 33.892 23.242 1.00 0.00 H new