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 -33:sc= 0.628 USER MOD Single : A 21 THR OG1 : rot 120:sc= 0.615 USER MOD Single : A 26 SER OG : rot 24:sc= 1.21 USER MOD Single : A 29 SER OG : rot 101:sc= 0.1 USER MOD Single : A 32 HIS :FLIP no HD1:sc= -0.191 F(o=-0.93,f=-0.19) USER MOD Single : A 33 LYS NZ :NH3+ -143:sc= 0.596 (180deg=-3.08) USER MOD Single : A 35 ASN : amide:sc= -1.7 K(o=-1.7,f=-2.9!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.308 K(o=-0.31,f=-6.9!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -142:sc= 0.409 (180deg=-1.43!) USER MOD Single : A 47 GLN : amide:sc= -1.47 X(o=-1.5,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 31.100 25.764 31.410 1.00 0.00 N ATOM 40 CA CYS A 4 30.703 24.385 31.164 1.00 0.00 C ATOM 41 C CYS A 4 30.783 24.011 29.686 1.00 0.00 C ATOM 42 O CYS A 4 30.281 24.743 28.839 1.00 0.00 O ATOM 43 CB CYS A 4 29.311 24.210 31.733 1.00 0.00 C ATOM 44 SG CYS A 4 28.529 22.588 31.466 1.00 0.00 S ATOM 0 HA CYS A 4 31.395 23.702 31.657 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.354 24.397 32.806 1.00 0.00 H new ATOM 0 HB3 CYS A 4 28.666 24.976 31.302 1.00 0.00 H new ATOM 49 N ARG A 5 31.386 22.859 29.360 1.00 0.00 N ATOM 50 CA ARG A 5 31.563 22.452 27.963 1.00 0.00 C ATOM 51 C ARG A 5 30.570 21.454 27.374 1.00 0.00 C ATOM 52 O ARG A 5 29.897 20.690 28.052 1.00 0.00 O ATOM 53 CB ARG A 5 33.002 22.095 27.674 1.00 0.00 C ATOM 54 CG ARG A 5 33.480 20.828 28.329 1.00 0.00 C ATOM 55 CD ARG A 5 34.929 20.595 27.891 1.00 0.00 C ATOM 56 NE ARG A 5 35.870 20.856 28.959 1.00 0.00 N ATOM 57 CZ ARG A 5 37.127 21.205 28.791 1.00 0.00 C ATOM 58 NH1 ARG A 5 37.764 21.280 27.661 1.00 0.00 N ATOM 59 NH2 ARG A 5 37.749 21.540 29.863 1.00 0.00 N ATOM 0 H ARG A 5 31.757 22.197 30.042 1.00 0.00 H new ATOM 0 HA ARG A 5 31.297 23.353 27.410 1.00 0.00 H new ATOM 0 HB2 ARG A 5 33.129 22.000 26.596 1.00 0.00 H new ATOM 0 HB3 ARG A 5 33.638 22.918 27.999 1.00 0.00 H new ATOM 0 HG2 ARG A 5 33.417 20.911 29.414 1.00 0.00 H new ATOM 0 HG3 ARG A 5 32.852 19.986 28.037 1.00 0.00 H new ATOM 0 HD2 ARG A 5 35.043 19.566 27.551 1.00 0.00 H new ATOM 0 HD3 ARG A 5 35.158 21.238 27.041 1.00 0.00 H new ATOM 0 HE ARG A 5 35.532 20.762 29.917 1.00 0.00 H new ATOM 0 HH11 ARG A 5 37.284 21.056 26.789 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.744 21.563 27.646 1.00 0.00 H new ATOM 0 HH21 ARG A 5 37.264 21.522 30.760 1.00 0.00 H new ATOM 0 HH22 ARG A 5 38.728 21.824 29.817 1.00 0.00 H new ATOM 73 N CYS A 6 30.554 21.525 26.052 1.00 0.00 N ATOM 74 CA CYS A 6 29.725 20.799 25.089 1.00 0.00 C ATOM 75 C CYS A 6 30.313 19.424 24.723 1.00 0.00 C ATOM 76 O CYS A 6 31.462 19.141 25.050 1.00 0.00 O ATOM 77 CB CYS A 6 29.538 21.768 23.900 1.00 0.00 C ATOM 78 SG CYS A 6 28.894 23.355 24.490 1.00 0.00 S ATOM 0 H CYS A 6 31.190 22.161 25.571 1.00 0.00 H new ATOM 0 HA CYS A 6 28.752 20.528 25.500 1.00 0.00 H new ATOM 0 HB2 CYS A 6 30.490 21.919 23.390 1.00 0.00 H new ATOM 0 HB3 CYS A 6 28.852 21.335 23.172 1.00 0.00 H new ATOM 218 N LEU A 18 36.429 25.977 28.344 1.00 0.00 N ATOM 219 CA LEU A 18 35.014 26.194 28.644 1.00 0.00 C ATOM 220 C LEU A 18 34.323 27.412 27.995 1.00 0.00 C ATOM 221 O LEU A 18 33.861 28.307 28.688 1.00 0.00 O ATOM 222 CB LEU A 18 34.827 26.099 30.165 1.00 0.00 C ATOM 223 CG LEU A 18 35.187 24.691 30.624 1.00 0.00 C ATOM 224 CD1 LEU A 18 35.499 24.758 32.082 1.00 0.00 C ATOM 225 CD2 LEU A 18 33.993 23.795 30.415 1.00 0.00 C ATOM 0 HA LEU A 18 34.466 25.397 28.141 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.458 26.832 30.668 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.796 26.330 30.432 1.00 0.00 H new ATOM 0 HG LEU A 18 36.039 24.302 30.066 1.00 0.00 H new ATOM 0 HD11 LEU A 18 35.762 23.764 32.444 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.337 25.436 32.244 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.627 25.123 32.624 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.236 22.783 30.739 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.151 24.170 30.996 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.728 23.783 29.358 1.00 0.00 H new ATOM 237 N SER A 19 34.189 27.402 26.666 1.00 0.00 N ATOM 238 CA SER A 19 33.510 28.430 25.859 1.00 0.00 C ATOM 239 C SER A 19 31.972 28.284 25.877 1.00 0.00 C ATOM 240 O SER A 19 31.273 28.943 25.105 1.00 0.00 O ATOM 241 CB SER A 19 34.034 28.388 24.418 1.00 0.00 C ATOM 242 OG SER A 19 33.563 29.511 23.698 1.00 0.00 O ATOM 0 H SER A 19 34.566 26.646 26.094 1.00 0.00 H new ATOM 0 HA SER A 19 33.737 29.397 26.307 1.00 0.00 H new ATOM 0 HB2 SER A 19 35.124 28.378 24.419 1.00 0.00 H new ATOM 0 HB3 SER A 19 33.707 27.470 23.930 1.00 0.00 H new ATOM 0 HG SER A 19 32.670 29.754 24.019 1.00 0.00 H new ATOM 248 N GLY A 20 31.452 27.352 26.680 1.00 0.00 N ATOM 249 CA GLY A 20 30.033 27.072 26.909 1.00 0.00 C ATOM 250 C GLY A 20 29.666 27.515 28.328 1.00 0.00 C ATOM 251 O GLY A 20 30.548 27.790 29.152 1.00 0.00 O ATOM 0 H GLY A 20 32.052 26.732 27.224 1.00 0.00 H new ATOM 0 HA2 GLY A 20 29.421 27.601 26.178 1.00 0.00 H new ATOM 0 HA3 GLY A 20 29.833 26.008 26.782 1.00 0.00 H new ATOM 255 N THR A 21 28.377 27.503 28.656 1.00 0.00 N ATOM 256 CA THR A 21 27.904 27.964 29.955 1.00 0.00 C ATOM 257 C THR A 21 26.793 27.118 30.536 1.00 0.00 C ATOM 258 O THR A 21 25.893 26.681 29.813 1.00 0.00 O ATOM 259 CB THR A 21 27.311 29.379 29.767 1.00 0.00 C ATOM 260 OG1 THR A 21 28.189 30.216 29.050 1.00 0.00 O ATOM 261 CG2 THR A 21 27.005 30.146 31.039 1.00 0.00 C ATOM 0 H THR A 21 27.638 27.176 28.034 1.00 0.00 H new ATOM 0 HA THR A 21 28.758 27.921 30.631 1.00 0.00 H new ATOM 0 HB THR A 21 26.379 29.166 29.244 1.00 0.00 H new ATOM 0 HG1 THR A 21 27.754 30.517 28.225 1.00 0.00 H new ATOM 0 HG21 THR A 21 26.594 31.123 30.785 1.00 0.00 H new ATOM 0 HG22 THR A 21 26.279 29.591 31.633 1.00 0.00 H new ATOM 0 HG23 THR A 21 27.921 30.276 31.615 1.00 0.00 H new ATOM 269 N VAL A 22 26.862 26.859 31.843 1.00 0.00 N ATOM 270 CA VAL A 22 25.857 26.131 32.567 1.00 0.00 C ATOM 271 C VAL A 22 24.959 27.168 33.213 1.00 0.00 C ATOM 272 O VAL A 22 25.370 28.219 33.717 1.00 0.00 O ATOM 273 CB VAL A 22 26.327 25.051 33.512 1.00 0.00 C ATOM 274 CG1 VAL A 22 27.374 25.475 34.458 1.00 0.00 C ATOM 275 CG2 VAL A 22 25.152 24.518 34.317 1.00 0.00 C ATOM 0 H VAL A 22 27.641 27.163 32.427 1.00 0.00 H new ATOM 0 HA VAL A 22 25.312 25.512 31.854 1.00 0.00 H new ATOM 0 HB VAL A 22 26.765 24.285 32.872 1.00 0.00 H new ATOM 0 HG11 VAL A 22 27.649 24.635 35.096 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.250 25.812 33.904 1.00 0.00 H new ATOM 0 HG13 VAL A 22 26.998 26.292 35.075 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.500 23.739 34.996 1.00 0.00 H new ATOM 0 HG22 VAL A 22 24.707 25.330 34.893 1.00 0.00 H new ATOM 0 HG23 VAL A 22 24.406 24.102 33.640 1.00 0.00 H new ATOM 285 N TRP A 23 23.704 26.803 33.130 1.00 0.00 N ATOM 286 CA TRP A 23 22.520 27.476 33.587 1.00 0.00 C ATOM 287 C TRP A 23 21.859 26.460 34.469 1.00 0.00 C ATOM 288 O TRP A 23 21.510 25.339 34.096 1.00 0.00 O ATOM 289 CB TRP A 23 21.651 27.884 32.405 1.00 0.00 C ATOM 290 CG TRP A 23 22.408 28.436 31.249 1.00 0.00 C ATOM 291 CD1 TRP A 23 22.906 27.697 30.232 1.00 0.00 C ATOM 292 CD2 TRP A 23 22.858 29.802 31.034 1.00 0.00 C ATOM 293 NE1 TRP A 23 23.631 28.520 29.396 1.00 0.00 N ATOM 294 CE2 TRP A 23 23.594 29.825 29.823 1.00 0.00 C ATOM 295 CE3 TRP A 23 22.734 31.022 31.731 1.00 0.00 C ATOM 296 CZ2 TRP A 23 24.129 31.001 29.311 1.00 0.00 C ATOM 297 CZ3 TRP A 23 23.223 32.229 31.191 1.00 0.00 C ATOM 298 CH2 TRP A 23 23.899 32.219 29.959 1.00 0.00 C ATOM 0 H TRP A 23 23.463 25.917 32.685 1.00 0.00 H new ATOM 0 HA TRP A 23 22.718 28.405 34.122 1.00 0.00 H new ATOM 0 HB2 TRP A 23 21.082 27.016 32.071 1.00 0.00 H new ATOM 0 HB3 TRP A 23 20.929 28.629 32.740 1.00 0.00 H new ATOM 0 HD1 TRP A 23 22.760 26.636 30.097 1.00 0.00 H new ATOM 0 HE1 TRP A 23 24.131 28.200 28.566 1.00 0.00 H new ATOM 0 HE3 TRP A 23 22.254 31.032 32.699 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 24.724 30.974 28.410 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 23.079 33.158 31.722 1.00 0.00 H new ATOM 0 HH2 TRP A 23 24.238 33.144 29.516 1.00 0.00 H new ATOM 309 N VAL A 24 21.872 26.828 35.722 1.00 0.00 N ATOM 310 CA VAL A 24 21.357 26.011 36.780 1.00 0.00 C ATOM 311 C VAL A 24 19.858 26.139 36.816 1.00 0.00 C ATOM 312 O VAL A 24 19.310 27.211 36.573 1.00 0.00 O ATOM 313 CB VAL A 24 22.080 26.418 38.048 1.00 0.00 C ATOM 314 CG1 VAL A 24 21.341 25.826 39.260 1.00 0.00 C ATOM 315 CG2 VAL A 24 23.596 26.268 37.756 1.00 0.00 C ATOM 0 H VAL A 24 22.249 27.721 36.039 1.00 0.00 H new ATOM 0 HA VAL A 24 21.541 24.946 36.639 1.00 0.00 H new ATOM 0 HB VAL A 24 22.053 27.457 38.376 1.00 0.00 H new ATOM 0 HG11 VAL A 24 21.856 26.115 40.176 1.00 0.00 H new ATOM 0 HG12 VAL A 24 20.319 26.204 39.283 1.00 0.00 H new ATOM 0 HG13 VAL A 24 21.324 24.739 39.180 1.00 0.00 H new ATOM 0 HG21 VAL A 24 24.167 26.550 38.641 1.00 0.00 H new ATOM 0 HG22 VAL A 24 23.816 25.232 37.497 1.00 0.00 H new ATOM 0 HG23 VAL A 24 23.872 26.916 36.924 1.00 0.00 H new ATOM 325 N GLY A 25 19.200 25.026 37.125 1.00 0.00 N ATOM 326 CA GLY A 25 17.758 25.007 37.134 1.00 0.00 C ATOM 327 C GLY A 25 17.280 24.665 35.703 1.00 0.00 C ATOM 328 O GLY A 25 16.515 23.716 35.565 1.00 0.00 O ATOM 0 H GLY A 25 19.644 24.140 37.368 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.390 24.268 37.846 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.365 25.974 37.447 1.00 0.00 H new ATOM 332 N SER A 26 17.769 25.383 34.667 1.00 0.00 N ATOM 333 CA SER A 26 17.519 25.212 33.209 1.00 0.00 C ATOM 334 C SER A 26 18.234 26.267 32.317 1.00 0.00 C ATOM 335 O SER A 26 18.686 27.287 32.834 1.00 0.00 O ATOM 336 CB SER A 26 16.025 25.153 32.865 1.00 0.00 C ATOM 337 OG SER A 26 15.838 24.577 31.587 1.00 0.00 O ATOM 0 H SER A 26 18.402 26.164 34.839 1.00 0.00 H new ATOM 0 HA SER A 26 17.963 24.244 32.976 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.495 24.568 33.616 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.600 26.157 32.885 1.00 0.00 H new ATOM 0 HG SER A 26 16.610 24.016 31.365 1.00 0.00 H new ATOM 343 N CYS A 27 18.349 26.029 30.996 1.00 0.00 N ATOM 344 CA CYS A 27 19.028 26.858 29.967 1.00 0.00 C ATOM 345 C CYS A 27 18.476 28.270 29.748 1.00 0.00 C ATOM 346 O CYS A 27 17.301 28.580 29.947 1.00 0.00 O ATOM 347 CB CYS A 27 18.960 26.126 28.610 1.00 0.00 C ATOM 348 SG CYS A 27 20.163 26.573 27.329 1.00 0.00 S ATOM 0 H CYS A 27 17.941 25.190 30.584 1.00 0.00 H new ATOM 0 HA CYS A 27 20.039 26.988 30.354 1.00 0.00 H new ATOM 0 HB2 CYS A 27 19.062 25.058 28.803 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.963 26.282 28.198 1.00 0.00 H new ATOM 353 N ALA A 28 19.373 29.119 29.242 1.00 0.00 N ATOM 354 CA ALA A 28 19.127 30.497 28.877 1.00 0.00 C ATOM 355 C ALA A 28 18.253 30.568 27.610 1.00 0.00 C ATOM 356 O ALA A 28 18.515 29.913 26.604 1.00 0.00 O ATOM 357 CB ALA A 28 20.491 31.149 28.686 1.00 0.00 C ATOM 0 H ALA A 28 20.339 28.839 29.071 1.00 0.00 H new ATOM 0 HA ALA A 28 18.573 31.029 29.650 1.00 0.00 H new ATOM 0 HB1 ALA A 28 20.359 32.195 28.408 1.00 0.00 H new ATOM 0 HB2 ALA A 28 21.056 31.089 29.616 1.00 0.00 H new ATOM 0 HB3 ALA A 28 21.035 30.630 27.897 1.00 0.00 H new ATOM 363 N SER A 29 17.258 31.448 27.661 1.00 0.00 N ATOM 364 CA SER A 29 16.179 31.782 26.708 1.00 0.00 C ATOM 365 C SER A 29 16.456 31.829 25.193 1.00 0.00 C ATOM 366 O SER A 29 15.508 31.754 24.415 1.00 0.00 O ATOM 367 CB SER A 29 15.619 33.145 27.129 1.00 0.00 C ATOM 368 OG SER A 29 15.513 33.212 28.548 1.00 0.00 O ATOM 0 H SER A 29 17.169 32.034 28.491 1.00 0.00 H new ATOM 0 HA SER A 29 15.508 30.927 26.786 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.269 33.942 26.767 1.00 0.00 H new ATOM 0 HB3 SER A 29 14.640 33.301 26.675 1.00 0.00 H new ATOM 0 HG SER A 29 16.268 33.721 28.909 1.00 0.00 H new ATOM 374 N GLY A 30 17.712 31.959 24.769 1.00 0.00 N ATOM 375 CA GLY A 30 18.124 32.015 23.358 1.00 0.00 C ATOM 376 C GLY A 30 19.197 31.002 22.962 1.00 0.00 C ATOM 377 O GLY A 30 19.709 31.045 21.843 1.00 0.00 O ATOM 0 H GLY A 30 18.499 32.031 25.414 1.00 0.00 H new ATOM 0 HA2 GLY A 30 17.246 31.857 22.731 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.493 33.017 23.142 1.00 0.00 H new ATOM 381 N TRP A 31 19.627 30.167 23.905 1.00 0.00 N ATOM 382 CA TRP A 31 20.665 29.157 23.725 1.00 0.00 C ATOM 383 C TRP A 31 20.032 27.790 23.422 1.00 0.00 C ATOM 384 O TRP A 31 18.817 27.657 23.325 1.00 0.00 O ATOM 385 CB TRP A 31 21.534 29.083 24.985 1.00 0.00 C ATOM 386 CG TRP A 31 22.279 30.304 25.447 1.00 0.00 C ATOM 387 CD1 TRP A 31 21.828 31.579 25.537 1.00 0.00 C ATOM 388 CD2 TRP A 31 23.675 30.369 25.857 1.00 0.00 C ATOM 389 NE1 TRP A 31 22.862 32.420 25.894 1.00 0.00 N ATOM 390 CE2 TRP A 31 24.039 31.728 26.032 1.00 0.00 C ATOM 391 CE3 TRP A 31 24.690 29.415 26.047 1.00 0.00 C ATOM 392 CZ2 TRP A 31 25.353 32.121 26.290 1.00 0.00 C ATOM 393 CZ3 TRP A 31 26.000 29.788 26.395 1.00 0.00 C ATOM 394 CH2 TRP A 31 26.345 31.143 26.490 1.00 0.00 C ATOM 0 H TRP A 31 19.247 30.176 24.851 1.00 0.00 H new ATOM 0 HA TRP A 31 21.294 29.435 22.879 1.00 0.00 H new ATOM 0 HB2 TRP A 31 20.892 28.763 25.806 1.00 0.00 H new ATOM 0 HB3 TRP A 31 22.268 28.293 24.828 1.00 0.00 H new ATOM 0 HD1 TRP A 31 20.810 31.891 25.356 1.00 0.00 H new ATOM 0 HE1 TRP A 31 22.764 33.425 26.037 1.00 0.00 H new ATOM 0 HE3 TRP A 31 24.457 28.368 25.922 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 25.607 33.170 26.336 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 26.743 29.028 26.590 1.00 0.00 H new ATOM 0 HH2 TRP A 31 27.361 31.433 26.714 1.00 0.00 H new ATOM 405 N HIS A 32 20.860 26.758 23.211 1.00 0.00 N ATOM 406 CA HIS A 32 20.361 25.393 22.965 1.00 0.00 C ATOM 407 C HIS A 32 21.362 24.370 23.500 1.00 0.00 C ATOM 408 O HIS A 32 22.532 24.715 23.728 1.00 0.00 O ATOM 409 CB HIS A 32 20.118 25.092 21.463 1.00 0.00 C ATOM 410 CG HIS A 32 19.402 26.128 20.623 1.00 0.00 C ATOM 411 ND1 HIS A 32 19.865 27.375 20.306 1.00 0.00 N flip ATOM 412 CD2 HIS A 32 18.240 25.935 19.909 1.00 0.00 C flip ATOM 413 CE1 HIS A 32 18.976 27.954 19.406 1.00 0.00 C flip ATOM 414 NE2 HIS A 32 18.003 27.054 19.200 1.00 0.00 N flip ATOM 0 H HIS A 32 21.877 26.839 23.205 1.00 0.00 H new ATOM 0 HA HIS A 32 19.404 25.322 23.481 1.00 0.00 H new ATOM 0 HB2 HIS A 32 21.088 24.905 21.002 1.00 0.00 H new ATOM 0 HB3 HIS A 32 19.550 24.164 21.399 1.00 0.00 H new ATOM 0 HD2 HIS A 32 17.628 25.045 19.917 1.00 0.00 H new ATOM 0 HE1 HIS A 32 19.054 28.935 18.961 1.00 0.00 H new ATOM 0 HE2 HIS A 32 17.197 27.198 18.592 1.00 0.00 H new ATOM 422 N LYS A 33 20.920 23.114 23.622 1.00 0.00 N ATOM 423 CA LYS A 33 21.745 21.983 24.066 1.00 0.00 C ATOM 424 C LYS A 33 22.902 21.723 23.137 1.00 0.00 C ATOM 425 O LYS A 33 22.711 21.395 21.970 1.00 0.00 O ATOM 426 CB LYS A 33 20.959 20.663 24.202 1.00 0.00 C ATOM 427 CG LYS A 33 20.871 20.331 25.689 1.00 0.00 C ATOM 428 CD LYS A 33 19.866 21.315 26.263 1.00 0.00 C ATOM 429 CE LYS A 33 19.899 21.004 27.726 1.00 0.00 C ATOM 430 NZ LYS A 33 20.881 21.860 28.413 1.00 0.00 N ATOM 0 H LYS A 33 19.958 22.848 23.411 1.00 0.00 H new ATOM 0 HA LYS A 33 22.104 22.289 25.049 1.00 0.00 H new ATOM 0 HB2 LYS A 33 19.962 20.765 23.772 1.00 0.00 H new ATOM 0 HB3 LYS A 33 21.460 19.861 23.659 1.00 0.00 H new ATOM 0 HG2 LYS A 33 20.546 19.302 25.843 1.00 0.00 H new ATOM 0 HG3 LYS A 33 21.842 20.434 26.173 1.00 0.00 H new ATOM 0 HD2 LYS A 33 20.151 22.348 26.062 1.00 0.00 H new ATOM 0 HD3 LYS A 33 18.872 21.171 25.841 1.00 0.00 H new ATOM 0 HE2 LYS A 33 18.910 21.156 28.158 1.00 0.00 H new ATOM 0 HE3 LYS A 33 20.155 19.955 27.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 21.355 21.314 29.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 21.588 22.196 27.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 20.394 22.676 28.836 1.00 0.00 H new ATOM 444 N CYS A 34 24.096 21.925 23.654 1.00 0.00 N ATOM 445 CA CYS A 34 25.310 21.652 22.914 1.00 0.00 C ATOM 446 C CYS A 34 25.802 20.229 23.210 1.00 0.00 C ATOM 447 O CYS A 34 26.932 19.890 22.864 1.00 0.00 O ATOM 448 CB CYS A 34 26.325 22.718 23.269 1.00 0.00 C ATOM 449 SG CYS A 34 26.992 22.784 24.945 1.00 0.00 S ATOM 0 H CYS A 34 24.252 22.282 24.597 1.00 0.00 H new ATOM 0 HA CYS A 34 25.135 21.692 21.839 1.00 0.00 H new ATOM 0 HB2 CYS A 34 27.167 22.608 22.586 1.00 0.00 H new ATOM 0 HB3 CYS A 34 25.869 23.686 23.060 1.00 0.00 H new ATOM 454 N ASN A 35 24.983 19.410 23.887 1.00 0.00 N ATOM 455 CA ASN A 35 25.354 18.060 24.279 1.00 0.00 C ATOM 456 C ASN A 35 24.122 17.220 24.657 1.00 0.00 C ATOM 457 O ASN A 35 23.013 17.743 24.775 1.00 0.00 O ATOM 458 CB ASN A 35 26.373 18.174 25.432 1.00 0.00 C ATOM 459 CG ASN A 35 25.881 18.949 26.639 1.00 0.00 C ATOM 460 OD1 ASN A 35 25.189 19.957 26.582 1.00 0.00 O ATOM 461 ND2 ASN A 35 26.224 18.475 27.801 1.00 0.00 N ATOM 0 H ASN A 35 24.041 19.676 24.175 1.00 0.00 H new ATOM 0 HA ASN A 35 25.812 17.532 23.442 1.00 0.00 H new ATOM 0 HB2 ASN A 35 26.653 17.170 25.751 1.00 0.00 H new ATOM 0 HB3 ASN A 35 27.277 18.652 25.054 1.00 0.00 H new ATOM 0 HD21 ASN A 35 25.916 18.943 28.654 1.00 0.00 H new ATOM 0 HD22 ASN A 35 26.800 17.636 27.859 1.00 0.00 H new ATOM 468 N ASP A 36 24.345 15.916 24.841 1.00 0.00 N ATOM 469 CA ASP A 36 23.336 14.922 25.235 1.00 0.00 C ATOM 470 C ASP A 36 22.883 15.110 26.685 1.00 0.00 C ATOM 471 O ASP A 36 21.705 15.230 26.993 1.00 0.00 O ATOM 472 CB ASP A 36 23.953 13.531 24.997 1.00 0.00 C ATOM 473 CG ASP A 36 22.951 12.374 25.016 1.00 0.00 C ATOM 474 OD1 ASP A 36 22.401 12.042 26.093 1.00 0.00 O ATOM 475 OD2 ASP A 36 22.792 11.723 23.960 1.00 0.00 O ATOM 0 H ASP A 36 25.270 15.505 24.715 1.00 0.00 H new ATOM 0 HA ASP A 36 22.433 15.041 24.636 1.00 0.00 H new ATOM 0 HB2 ASP A 36 24.464 13.535 24.034 1.00 0.00 H new ATOM 0 HB3 ASP A 36 24.711 13.350 25.759 1.00 0.00 H new ATOM 480 N GLU A 37 23.875 15.139 27.565 1.00 0.00 N ATOM 481 CA GLU A 37 23.818 15.356 29.005 1.00 0.00 C ATOM 482 C GLU A 37 23.689 16.862 29.310 1.00 0.00 C ATOM 483 O GLU A 37 23.698 17.704 28.412 1.00 0.00 O ATOM 484 CB GLU A 37 25.091 14.765 29.641 1.00 0.00 C ATOM 485 CG GLU A 37 26.322 15.547 29.168 1.00 0.00 C ATOM 486 CD GLU A 37 27.663 14.800 29.177 1.00 0.00 C ATOM 487 OE1 GLU A 37 28.077 14.178 30.179 1.00 0.00 O ATOM 488 OE2 GLU A 37 28.418 14.918 28.184 1.00 0.00 O ATOM 0 H GLU A 37 24.837 14.997 27.257 1.00 0.00 H new ATOM 0 HA GLU A 37 22.944 14.859 29.427 1.00 0.00 H new ATOM 0 HB2 GLU A 37 25.018 14.807 30.728 1.00 0.00 H new ATOM 0 HB3 GLU A 37 25.190 13.714 29.368 1.00 0.00 H new ATOM 0 HG2 GLU A 37 26.134 15.895 28.152 1.00 0.00 H new ATOM 0 HG3 GLU A 37 26.423 16.433 29.795 1.00 0.00 H new ATOM 495 N TYR A 38 23.673 17.260 30.583 1.00 0.00 N ATOM 496 CA TYR A 38 23.607 18.661 30.978 1.00 0.00 C ATOM 497 C TYR A 38 24.445 18.888 32.228 1.00 0.00 C ATOM 498 O TYR A 38 25.427 19.628 32.175 1.00 0.00 O ATOM 499 CB TYR A 38 22.170 19.066 31.230 1.00 0.00 C ATOM 500 CG TYR A 38 21.141 18.116 30.747 1.00 0.00 C ATOM 501 CD1 TYR A 38 20.834 18.150 29.389 1.00 0.00 C ATOM 502 CD2 TYR A 38 20.729 17.077 31.584 1.00 0.00 C ATOM 503 CE1 TYR A 38 20.122 17.083 28.833 1.00 0.00 C ATOM 504 CE2 TYR A 38 19.992 16.021 31.035 1.00 0.00 C ATOM 505 CZ TYR A 38 19.671 16.025 29.654 1.00 0.00 C ATOM 506 OH TYR A 38 18.973 15.000 29.102 1.00 0.00 O ATOM 0 H TYR A 38 23.706 16.613 31.371 1.00 0.00 H new ATOM 0 HA TYR A 38 24.005 19.275 30.170 1.00 0.00 H new ATOM 0 HB2 TYR A 38 22.034 19.206 32.302 1.00 0.00 H new ATOM 0 HB3 TYR A 38 21.996 20.033 30.758 1.00 0.00 H new ATOM 0 HD1 TYR A 38 21.140 18.985 28.777 1.00 0.00 H new ATOM 0 HD2 TYR A 38 20.974 17.088 32.636 1.00 0.00 H new ATOM 0 HE1 TYR A 38 19.916 17.067 27.773 1.00 0.00 H new ATOM 0 HE2 TYR A 38 19.668 15.204 31.663 1.00 0.00 H new ATOM 0 HH TYR A 38 18.736 14.353 29.799 1.00 0.00 H new ATOM 516 N ASN A 39 24.023 18.280 33.347 1.00 0.00 N ATOM 517 CA ASN A 39 24.659 18.398 34.648 1.00 0.00 C ATOM 518 C ASN A 39 23.975 17.640 35.787 1.00 0.00 C ATOM 519 O ASN A 39 22.879 17.112 35.657 1.00 0.00 O ATOM 520 CB ASN A 39 24.841 19.873 35.048 1.00 0.00 C ATOM 521 CG ASN A 39 26.282 20.159 35.411 1.00 0.00 C ATOM 522 OD1 ASN A 39 26.790 19.704 36.418 1.00 0.00 O ATOM 523 ND2 ASN A 39 26.975 20.885 34.580 1.00 0.00 N ATOM 0 H ASN A 39 23.202 17.675 33.361 1.00 0.00 H new ATOM 0 HA ASN A 39 25.627 17.916 34.510 1.00 0.00 H new ATOM 0 HB2 ASN A 39 24.534 20.518 34.225 1.00 0.00 H new ATOM 0 HB3 ASN A 39 24.195 20.107 35.894 1.00 0.00 H new ATOM 0 HD21 ASN A 39 27.958 21.079 34.770 1.00 0.00 H new ATOM 0 HD22 ASN A 39 26.534 21.259 33.740 1.00 0.00 H new ATOM 530 N ILE A 40 24.660 17.698 36.930 1.00 0.00 N ATOM 531 CA ILE A 40 24.367 17.191 38.259 1.00 0.00 C ATOM 532 C ILE A 40 22.970 17.548 38.780 1.00 0.00 C ATOM 533 O ILE A 40 22.306 16.797 39.481 1.00 0.00 O ATOM 534 CB ILE A 40 25.441 17.851 39.162 1.00 0.00 C ATOM 535 CG1 ILE A 40 25.432 17.407 40.621 1.00 0.00 C ATOM 536 CG2 ILE A 40 25.275 19.369 39.213 1.00 0.00 C ATOM 537 CD1 ILE A 40 25.490 15.887 40.661 1.00 0.00 C ATOM 0 H ILE A 40 25.563 18.172 36.937 1.00 0.00 H new ATOM 0 HA ILE A 40 24.385 16.101 38.251 1.00 0.00 H new ATOM 0 HB ILE A 40 26.371 17.532 38.692 1.00 0.00 H new ATOM 0 HG12 ILE A 40 26.283 17.833 41.152 1.00 0.00 H new ATOM 0 HG13 ILE A 40 24.532 17.765 41.121 1.00 0.00 H new ATOM 0 HG21 ILE A 40 26.045 19.798 39.855 1.00 0.00 H new ATOM 0 HG22 ILE A 40 25.371 19.779 38.208 1.00 0.00 H new ATOM 0 HG23 ILE A 40 24.291 19.614 39.613 1.00 0.00 H new ATOM 0 HD11 ILE A 40 25.484 15.550 41.698 1.00 0.00 H new ATOM 0 HD12 ILE A 40 24.625 15.476 40.141 1.00 0.00 H new ATOM 0 HD13 ILE A 40 26.403 15.545 40.173 1.00 0.00 H new ATOM 549 N ALA A 41 22.593 18.764 38.414 1.00 0.00 N ATOM 550 CA ALA A 41 21.397 19.500 38.739 1.00 0.00 C ATOM 551 C ALA A 41 20.954 20.395 37.575 1.00 0.00 C ATOM 552 O ALA A 41 19.798 20.454 37.170 1.00 0.00 O ATOM 553 CB ALA A 41 21.784 20.398 39.926 1.00 0.00 C ATOM 0 H ALA A 41 23.198 19.318 37.808 1.00 0.00 H new ATOM 0 HA ALA A 41 20.575 18.819 38.959 1.00 0.00 H new ATOM 0 HB1 ALA A 41 20.921 20.991 40.230 1.00 0.00 H new ATOM 0 HB2 ALA A 41 22.111 19.777 40.760 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.595 21.063 39.630 1.00 0.00 H new ATOM 559 N TYR A 42 21.957 21.132 37.102 1.00 0.00 N ATOM 560 CA TYR A 42 22.005 22.138 36.069 1.00 0.00 C ATOM 561 C TYR A 42 21.905 21.641 34.631 1.00 0.00 C ATOM 562 O TYR A 42 21.669 20.471 34.355 1.00 0.00 O ATOM 563 CB TYR A 42 23.358 22.818 36.176 1.00 0.00 C ATOM 564 CG TYR A 42 24.044 23.039 37.472 1.00 0.00 C ATOM 565 CD1 TYR A 42 23.308 23.200 38.637 1.00 0.00 C ATOM 566 CD2 TYR A 42 25.417 23.297 37.450 1.00 0.00 C ATOM 567 CE1 TYR A 42 23.942 23.567 39.820 1.00 0.00 C ATOM 568 CE2 TYR A 42 26.074 23.647 38.635 1.00 0.00 C ATOM 569 CZ TYR A 42 25.342 23.776 39.842 1.00 0.00 C ATOM 570 OH TYR A 42 25.966 24.161 40.985 1.00 0.00 O ATOM 0 H TYR A 42 22.887 21.009 37.503 1.00 0.00 H new ATOM 0 HA TYR A 42 21.134 22.770 36.241 1.00 0.00 H new ATOM 0 HB2 TYR A 42 24.045 22.243 35.555 1.00 0.00 H new ATOM 0 HB3 TYR A 42 23.251 23.798 35.710 1.00 0.00 H new ATOM 0 HD1 TYR A 42 22.240 23.040 38.626 1.00 0.00 H new ATOM 0 HD2 TYR A 42 25.968 23.227 36.524 1.00 0.00 H new ATOM 0 HE1 TYR A 42 23.364 23.693 40.724 1.00 0.00 H new ATOM 0 HE2 TYR A 42 27.140 23.819 38.630 1.00 0.00 H new ATOM 0 HH TYR A 42 26.927 24.256 40.817 1.00 0.00 H new ATOM 580 N GLU A 43 22.218 22.556 33.713 1.00 0.00 N ATOM 581 CA GLU A 43 22.253 22.287 32.283 1.00 0.00 C ATOM 582 C GLU A 43 23.284 23.103 31.503 1.00 0.00 C ATOM 583 O GLU A 43 23.324 24.330 31.543 1.00 0.00 O ATOM 584 CB GLU A 43 20.928 22.608 31.604 1.00 0.00 C ATOM 585 CG GLU A 43 19.750 21.635 31.437 1.00 0.00 C ATOM 586 CD GLU A 43 18.579 22.413 30.803 1.00 0.00 C ATOM 587 OE1 GLU A 43 18.807 22.958 29.699 1.00 0.00 O ATOM 588 OE2 GLU A 43 17.482 22.540 31.384 1.00 0.00 O ATOM 0 H GLU A 43 22.457 23.519 33.950 1.00 0.00 H new ATOM 0 HA GLU A 43 22.504 21.227 32.253 1.00 0.00 H new ATOM 0 HB2 GLU A 43 20.526 23.472 32.132 1.00 0.00 H new ATOM 0 HB3 GLU A 43 21.183 22.940 30.598 1.00 0.00 H new ATOM 0 HG2 GLU A 43 20.036 20.794 30.805 1.00 0.00 H new ATOM 0 HG3 GLU A 43 19.456 21.223 32.402 1.00 0.00 H new ATOM 595 N CYS A 44 24.053 22.394 30.694 1.00 0.00 N ATOM 596 CA CYS A 44 25.060 22.968 29.815 1.00 0.00 C ATOM 597 C CYS A 44 24.412 23.369 28.470 1.00 0.00 C ATOM 598 O CYS A 44 23.558 22.650 27.933 1.00 0.00 O ATOM 599 CB CYS A 44 26.177 21.938 29.609 1.00 0.00 C ATOM 600 SG CYS A 44 27.847 22.630 29.534 1.00 0.00 S ATOM 0 H CYS A 44 23.993 21.378 30.628 1.00 0.00 H new ATOM 0 HA CYS A 44 25.486 23.867 30.261 1.00 0.00 H new ATOM 0 HB2 CYS A 44 26.136 21.212 30.421 1.00 0.00 H new ATOM 0 HB3 CYS A 44 25.983 21.393 28.685 1.00 0.00 H new ATOM 605 N CYS A 45 24.772 24.538 27.947 1.00 0.00 N ATOM 606 CA CYS A 45 24.333 25.094 26.663 1.00 0.00 C ATOM 607 C CYS A 45 25.453 25.960 26.097 1.00 0.00 C ATOM 608 O CYS A 45 26.428 26.316 26.760 1.00 0.00 O ATOM 609 CB CYS A 45 23.054 25.939 26.788 1.00 0.00 C ATOM 610 SG CYS A 45 21.554 25.090 27.346 1.00 0.00 S ATOM 0 H CYS A 45 25.416 25.162 28.434 1.00 0.00 H new ATOM 0 HA CYS A 45 24.104 24.259 26.001 1.00 0.00 H new ATOM 0 HB2 CYS A 45 23.256 26.758 27.479 1.00 0.00 H new ATOM 0 HB3 CYS A 45 22.848 26.386 25.815 1.00 0.00 H new ATOM 615 N LYS A 46 25.254 26.353 24.845 1.00 0.00 N ATOM 616 CA LYS A 46 26.142 27.229 24.076 1.00 0.00 C ATOM 617 C LYS A 46 25.382 28.273 23.257 1.00 0.00 C ATOM 618 O LYS A 46 24.155 28.176 23.151 1.00 0.00 O ATOM 619 CB LYS A 46 27.130 26.353 23.302 1.00 0.00 C ATOM 620 CG LYS A 46 26.859 26.080 21.847 1.00 0.00 C ATOM 621 CD LYS A 46 25.474 25.536 21.622 1.00 0.00 C ATOM 622 CE LYS A 46 24.609 26.497 20.840 1.00 0.00 C ATOM 623 NZ LYS A 46 23.233 26.433 21.387 1.00 0.00 N ATOM 0 H LYS A 46 24.436 26.060 24.311 1.00 0.00 H new ATOM 0 HA LYS A 46 26.732 27.858 24.742 1.00 0.00 H new ATOM 0 HB2 LYS A 46 28.113 26.818 23.375 1.00 0.00 H new ATOM 0 HB3 LYS A 46 27.193 25.393 23.814 1.00 0.00 H new ATOM 0 HG2 LYS A 46 26.984 27.000 21.276 1.00 0.00 H new ATOM 0 HG3 LYS A 46 27.593 25.369 21.469 1.00 0.00 H new ATOM 0 HD2 LYS A 46 25.539 24.589 21.087 1.00 0.00 H new ATOM 0 HD3 LYS A 46 25.006 25.327 22.584 1.00 0.00 H new ATOM 0 HE2 LYS A 46 25.002 27.511 20.917 1.00 0.00 H new ATOM 0 HE3 LYS A 46 24.610 26.234 19.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 22.546 26.507 20.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 23.098 25.529 21.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 23.087 27.218 22.053 1.00 0.00 H new ATOM 637 N GLN A 47 26.120 29.184 22.642 1.00 0.00 N ATOM 638 CA GLN A 47 25.694 30.261 21.738 1.00 0.00 C ATOM 639 C GLN A 47 26.836 30.626 20.789 1.00 0.00 C ATOM 640 O GLN A 47 27.989 30.696 21.260 1.00 0.00 O ATOM 641 CB GLN A 47 25.138 31.475 22.510 1.00 0.00 C ATOM 642 CG GLN A 47 23.622 31.491 22.417 1.00 0.00 C ATOM 643 CD GLN A 47 22.978 32.796 22.856 1.00 0.00 C ATOM 644 OE1 GLN A 47 23.587 33.737 23.346 1.00 0.00 O ATOM 645 NE2 GLN A 47 21.684 32.899 22.717 1.00 0.00 N ATOM 0 H GLN A 47 27.132 29.196 22.771 1.00 0.00 H new ATOM 0 HA GLN A 47 24.864 29.902 21.130 1.00 0.00 H new ATOM 0 HB2 GLN A 47 25.447 31.427 23.554 1.00 0.00 H new ATOM 0 HB3 GLN A 47 25.547 32.398 22.099 1.00 0.00 H new ATOM 0 HG2 GLN A 47 23.332 31.286 21.387 1.00 0.00 H new ATOM 0 HG3 GLN A 47 23.224 30.681 23.028 1.00 0.00 H new ATOM 0 HE21 GLN A 47 21.152 32.129 22.311 1.00 0.00 H new ATOM 0 HE22 GLN A 47 21.205 33.749 23.014 1.00 0.00 H new