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 121:sc= 0.262 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0.0802 USER MOD Single : A 32 HIS : no HD1:sc= -0.61 X(o=-0.61,f=-0.14) USER MOD Single : A 33 LYS NZ :NH3+ -143:sc= 0.574 (180deg=-2.75) USER MOD Single : A 35 ASN :FLIP amide:sc= -1.03 F(o=-2.4,f=-1) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.138 K(o=-0.14,f=-6.7!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -134:sc= 0.538 (180deg=-1.79) USER MOD Single : A 47 GLN : amide:sc= -0.451 X(o=-0.45,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 31.265 25.972 31.164 1.00 0.00 N ATOM 40 CA CYS A 4 30.976 24.561 30.947 1.00 0.00 C ATOM 41 C CYS A 4 31.039 24.144 29.471 1.00 0.00 C ATOM 42 O CYS A 4 30.388 24.746 28.622 1.00 0.00 O ATOM 43 CB CYS A 4 29.597 24.331 31.533 1.00 0.00 C ATOM 44 SG CYS A 4 28.802 22.735 31.184 1.00 0.00 S ATOM 0 HA CYS A 4 31.734 23.944 31.429 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.667 24.444 32.615 1.00 0.00 H new ATOM 0 HB3 CYS A 4 28.940 25.122 31.171 1.00 0.00 H new ATOM 49 N ARG A 5 31.804 23.094 29.153 1.00 0.00 N ATOM 50 CA ARG A 5 31.918 22.554 27.806 1.00 0.00 C ATOM 51 C ARG A 5 30.724 21.737 27.357 1.00 0.00 C ATOM 52 O ARG A 5 29.990 21.124 28.119 1.00 0.00 O ATOM 53 CB ARG A 5 33.165 21.682 27.692 1.00 0.00 C ATOM 54 CG ARG A 5 34.298 22.530 27.179 1.00 0.00 C ATOM 55 CD ARG A 5 35.592 21.743 27.155 1.00 0.00 C ATOM 56 NE ARG A 5 36.233 21.526 28.437 1.00 0.00 N ATOM 57 CZ ARG A 5 37.150 20.600 28.625 1.00 0.00 C ATOM 58 NH1 ARG A 5 37.608 19.790 27.716 1.00 0.00 N ATOM 59 NH2 ARG A 5 37.611 20.499 29.821 1.00 0.00 N ATOM 0 H ARG A 5 32.368 22.592 29.839 1.00 0.00 H new ATOM 0 HA ARG A 5 31.976 23.425 27.153 1.00 0.00 H new ATOM 0 HB2 ARG A 5 33.420 21.257 28.663 1.00 0.00 H new ATOM 0 HB3 ARG A 5 32.982 20.846 27.017 1.00 0.00 H new ATOM 0 HG2 ARG A 5 34.066 22.887 26.176 1.00 0.00 H new ATOM 0 HG3 ARG A 5 34.414 23.410 27.811 1.00 0.00 H new ATOM 0 HD2 ARG A 5 35.394 20.771 26.702 1.00 0.00 H new ATOM 0 HD3 ARG A 5 36.296 22.261 26.503 1.00 0.00 H new ATOM 0 HE ARG A 5 35.963 22.114 29.225 1.00 0.00 H new ATOM 0 HH11 ARG A 5 37.254 19.842 26.761 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.322 19.103 27.958 1.00 0.00 H new ATOM 0 HH21 ARG A 5 37.264 21.116 30.555 1.00 0.00 H new ATOM 0 HH22 ARG A 5 38.324 19.802 30.036 1.00 0.00 H new ATOM 73 N CYS A 6 30.638 21.748 26.045 1.00 0.00 N ATOM 74 CA CYS A 6 29.678 21.053 25.208 1.00 0.00 C ATOM 75 C CYS A 6 30.231 19.648 24.867 1.00 0.00 C ATOM 76 O CYS A 6 31.405 19.379 25.105 1.00 0.00 O ATOM 77 CB CYS A 6 29.431 22.052 24.060 1.00 0.00 C ATOM 78 SG CYS A 6 28.706 23.587 24.698 1.00 0.00 S ATOM 0 H CYS A 6 31.295 22.291 25.485 1.00 0.00 H new ATOM 0 HA CYS A 6 28.711 20.806 25.645 1.00 0.00 H new ATOM 0 HB2 CYS A 6 30.370 22.270 23.552 1.00 0.00 H new ATOM 0 HB3 CYS A 6 28.764 21.608 23.321 1.00 0.00 H new ATOM 218 N LEU A 18 36.318 26.811 28.073 1.00 0.00 N ATOM 219 CA LEU A 18 34.924 26.823 28.486 1.00 0.00 C ATOM 220 C LEU A 18 34.049 27.975 27.958 1.00 0.00 C ATOM 221 O LEU A 18 33.487 28.745 28.732 1.00 0.00 O ATOM 222 CB LEU A 18 34.877 26.630 29.998 1.00 0.00 C ATOM 223 CG LEU A 18 35.442 25.267 30.372 1.00 0.00 C ATOM 224 CD1 LEU A 18 35.758 25.328 31.834 1.00 0.00 C ATOM 225 CD2 LEU A 18 34.367 24.227 30.141 1.00 0.00 C ATOM 0 HA LEU A 18 34.433 25.986 27.989 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.449 27.416 30.490 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.849 26.715 30.351 1.00 0.00 H new ATOM 0 HG LEU A 18 36.325 25.014 29.785 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.169 24.372 32.158 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.488 26.117 32.016 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.848 25.540 32.394 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.752 23.241 30.403 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.501 24.455 30.762 1.00 0.00 H new ATOM 0 HD23 LEU A 18 34.073 24.234 29.091 1.00 0.00 H new ATOM 237 N SER A 19 33.918 28.048 26.630 1.00 0.00 N ATOM 238 CA SER A 19 33.095 29.009 25.885 1.00 0.00 C ATOM 239 C SER A 19 31.608 28.748 26.176 1.00 0.00 C ATOM 240 O SER A 19 30.804 29.674 26.287 1.00 0.00 O ATOM 241 CB SER A 19 33.415 28.860 24.391 1.00 0.00 C ATOM 242 OG SER A 19 32.564 29.641 23.579 1.00 0.00 O ATOM 0 H SER A 19 34.410 27.403 26.011 1.00 0.00 H new ATOM 0 HA SER A 19 33.315 30.032 26.192 1.00 0.00 H new ATOM 0 HB2 SER A 19 34.450 29.151 24.213 1.00 0.00 H new ATOM 0 HB3 SER A 19 33.325 27.812 24.105 1.00 0.00 H new ATOM 0 HG SER A 19 32.805 29.516 22.637 1.00 0.00 H new ATOM 248 N GLY A 20 31.234 27.466 26.309 1.00 0.00 N ATOM 249 CA GLY A 20 29.873 27.060 26.650 1.00 0.00 C ATOM 250 C GLY A 20 29.565 27.506 28.083 1.00 0.00 C ATOM 251 O GLY A 20 30.465 27.794 28.880 1.00 0.00 O ATOM 0 H GLY A 20 31.875 26.683 26.181 1.00 0.00 H new ATOM 0 HA2 GLY A 20 29.161 27.506 25.955 1.00 0.00 H new ATOM 0 HA3 GLY A 20 29.769 25.979 26.561 1.00 0.00 H new ATOM 255 N THR A 21 28.291 27.560 28.450 1.00 0.00 N ATOM 256 CA THR A 21 27.873 28.029 29.768 1.00 0.00 C ATOM 257 C THR A 21 26.807 27.159 30.397 1.00 0.00 C ATOM 258 O THR A 21 25.863 26.738 29.726 1.00 0.00 O ATOM 259 CB THR A 21 27.307 29.459 29.639 1.00 0.00 C ATOM 260 OG1 THR A 21 28.248 30.319 29.030 1.00 0.00 O ATOM 261 CG2 THR A 21 26.964 30.148 30.947 1.00 0.00 C ATOM 0 H THR A 21 27.519 27.281 27.845 1.00 0.00 H new ATOM 0 HA THR A 21 28.754 27.995 30.408 1.00 0.00 H new ATOM 0 HB THR A 21 26.397 29.305 29.059 1.00 0.00 H new ATOM 0 HG1 THR A 21 27.865 30.695 28.210 1.00 0.00 H new ATOM 0 HG21 THR A 21 26.575 31.145 30.742 1.00 0.00 H new ATOM 0 HG22 THR A 21 26.210 29.567 31.478 1.00 0.00 H new ATOM 0 HG23 THR A 21 27.860 30.227 31.562 1.00 0.00 H new ATOM 269 N VAL A 22 26.982 26.836 31.677 1.00 0.00 N ATOM 270 CA VAL A 22 26.033 26.084 32.442 1.00 0.00 C ATOM 271 C VAL A 22 25.151 27.098 33.136 1.00 0.00 C ATOM 272 O VAL A 22 25.560 28.155 33.631 1.00 0.00 O ATOM 273 CB VAL A 22 26.565 24.998 33.344 1.00 0.00 C ATOM 274 CG1 VAL A 22 27.637 25.393 34.283 1.00 0.00 C ATOM 275 CG2 VAL A 22 25.415 24.404 34.149 1.00 0.00 C ATOM 0 H VAL A 22 27.811 27.103 32.208 1.00 0.00 H new ATOM 0 HA VAL A 22 25.464 25.458 31.754 1.00 0.00 H new ATOM 0 HB VAL A 22 27.024 24.280 32.665 1.00 0.00 H new ATOM 0 HG11 VAL A 22 27.937 24.530 34.877 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.495 25.763 33.721 1.00 0.00 H new ATOM 0 HG13 VAL A 22 27.271 26.178 34.944 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.796 23.619 34.802 1.00 0.00 H new ATOM 0 HG22 VAL A 22 24.952 25.185 34.752 1.00 0.00 H new ATOM 0 HG23 VAL A 22 24.674 23.983 33.469 1.00 0.00 H new ATOM 285 N TRP A 23 23.902 26.721 33.073 1.00 0.00 N ATOM 286 CA TRP A 23 22.726 27.367 33.574 1.00 0.00 C ATOM 287 C TRP A 23 22.132 26.335 34.483 1.00 0.00 C ATOM 288 O TRP A 23 21.890 25.176 34.140 1.00 0.00 O ATOM 289 CB TRP A 23 21.801 27.751 32.432 1.00 0.00 C ATOM 290 CG TRP A 23 22.495 28.383 31.278 1.00 0.00 C ATOM 291 CD1 TRP A 23 22.969 27.720 30.200 1.00 0.00 C ATOM 292 CD2 TRP A 23 22.898 29.771 31.125 1.00 0.00 C ATOM 293 NE1 TRP A 23 23.627 28.615 29.381 1.00 0.00 N ATOM 294 CE2 TRP A 23 23.574 29.891 29.888 1.00 0.00 C ATOM 295 CE3 TRP A 23 22.787 30.939 31.907 1.00 0.00 C ATOM 296 CZ2 TRP A 23 24.052 31.114 29.433 1.00 0.00 C ATOM 297 CZ3 TRP A 23 23.213 32.195 31.428 1.00 0.00 C ATOM 298 CH2 TRP A 23 23.826 32.283 30.167 1.00 0.00 C ATOM 0 H TRP A 23 23.660 25.844 32.611 1.00 0.00 H new ATOM 0 HA TRP A 23 22.921 28.304 34.096 1.00 0.00 H new ATOM 0 HB2 TRP A 23 21.279 26.859 32.085 1.00 0.00 H new ATOM 0 HB3 TRP A 23 21.043 28.438 32.807 1.00 0.00 H new ATOM 0 HD1 TRP A 23 22.852 26.663 30.010 1.00 0.00 H new ATOM 0 HE1 TRP A 23 24.093 28.361 28.510 1.00 0.00 H new ATOM 0 HE3 TRP A 23 22.365 30.870 32.899 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 24.602 31.162 28.505 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 23.069 33.083 32.026 1.00 0.00 H new ATOM 0 HH2 TRP A 23 24.120 33.243 29.769 1.00 0.00 H new ATOM 309 N VAL A 24 22.042 26.759 35.716 1.00 0.00 N ATOM 310 CA VAL A 24 21.567 25.927 36.781 1.00 0.00 C ATOM 311 C VAL A 24 20.090 26.139 36.955 1.00 0.00 C ATOM 312 O VAL A 24 19.589 27.267 36.913 1.00 0.00 O ATOM 313 CB VAL A 24 22.402 26.239 38.007 1.00 0.00 C ATOM 314 CG1 VAL A 24 21.731 25.573 39.220 1.00 0.00 C ATOM 315 CG2 VAL A 24 23.891 26.058 37.612 1.00 0.00 C ATOM 0 H VAL A 24 22.300 27.702 36.008 1.00 0.00 H new ATOM 0 HA VAL A 24 21.683 24.863 36.573 1.00 0.00 H new ATOM 0 HB VAL A 24 22.439 27.263 38.379 1.00 0.00 H new ATOM 0 HG11 VAL A 24 22.313 25.782 40.118 1.00 0.00 H new ATOM 0 HG12 VAL A 24 20.723 25.969 39.341 1.00 0.00 H new ATOM 0 HG13 VAL A 24 21.682 24.496 39.062 1.00 0.00 H new ATOM 0 HG21 VAL A 24 24.525 26.275 38.472 1.00 0.00 H new ATOM 0 HG22 VAL A 24 24.059 25.031 37.287 1.00 0.00 H new ATOM 0 HG23 VAL A 24 24.137 26.741 36.799 1.00 0.00 H new ATOM 325 N GLY A 25 19.407 25.023 37.177 1.00 0.00 N ATOM 326 CA GLY A 25 17.972 25.037 37.307 1.00 0.00 C ATOM 327 C GLY A 25 17.336 24.894 35.907 1.00 0.00 C ATOM 328 O GLY A 25 16.488 24.027 35.731 1.00 0.00 O ATOM 0 H GLY A 25 19.832 24.101 37.269 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.645 24.223 37.953 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.646 25.966 37.775 1.00 0.00 H new ATOM 332 N SER A 26 17.785 25.676 34.907 1.00 0.00 N ATOM 333 CA SER A 26 17.342 25.634 33.499 1.00 0.00 C ATOM 334 C SER A 26 18.202 26.483 32.538 1.00 0.00 C ATOM 335 O SER A 26 18.798 27.464 32.980 1.00 0.00 O ATOM 336 CB SER A 26 15.896 26.136 33.387 1.00 0.00 C ATOM 337 OG SER A 26 15.784 27.554 33.314 1.00 0.00 O ATOM 0 H SER A 26 18.499 26.387 35.065 1.00 0.00 H new ATOM 0 HA SER A 26 17.440 24.590 33.201 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.437 25.698 32.500 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.330 25.780 34.248 1.00 0.00 H new ATOM 0 HG SER A 26 14.839 27.804 33.243 1.00 0.00 H new ATOM 343 N CYS A 27 18.198 26.201 31.224 1.00 0.00 N ATOM 344 CA CYS A 27 18.929 26.977 30.193 1.00 0.00 C ATOM 345 C CYS A 27 18.400 28.414 30.046 1.00 0.00 C ATOM 346 O CYS A 27 17.281 28.770 30.437 1.00 0.00 O ATOM 347 CB CYS A 27 18.823 26.278 28.821 1.00 0.00 C ATOM 348 SG CYS A 27 20.036 26.704 27.534 1.00 0.00 S ATOM 0 H CYS A 27 17.679 25.414 30.836 1.00 0.00 H new ATOM 0 HA CYS A 27 19.966 27.025 30.524 1.00 0.00 H new ATOM 0 HB2 CYS A 27 18.884 25.203 28.991 1.00 0.00 H new ATOM 0 HB3 CYS A 27 17.830 26.482 28.421 1.00 0.00 H new ATOM 353 N ALA A 28 19.255 29.233 29.440 1.00 0.00 N ATOM 354 CA ALA A 28 19.026 30.624 29.106 1.00 0.00 C ATOM 355 C ALA A 28 18.109 30.708 27.871 1.00 0.00 C ATOM 356 O ALA A 28 18.346 30.046 26.862 1.00 0.00 O ATOM 357 CB ALA A 28 20.405 31.232 28.880 1.00 0.00 C ATOM 0 H ALA A 28 20.182 28.917 29.154 1.00 0.00 H new ATOM 0 HA ALA A 28 18.514 31.178 29.893 1.00 0.00 H new ATOM 0 HB1 ALA A 28 20.300 32.286 28.623 1.00 0.00 H new ATOM 0 HB2 ALA A 28 20.998 31.137 29.790 1.00 0.00 H new ATOM 0 HB3 ALA A 28 20.905 30.708 28.065 1.00 0.00 H new ATOM 363 N SER A 29 17.104 31.578 27.949 1.00 0.00 N ATOM 364 CA SER A 29 16.025 31.859 26.983 1.00 0.00 C ATOM 365 C SER A 29 16.336 31.776 25.482 1.00 0.00 C ATOM 366 O SER A 29 15.511 31.272 24.723 1.00 0.00 O ATOM 367 CB SER A 29 15.403 33.222 27.305 1.00 0.00 C ATOM 368 OG SER A 29 15.268 33.405 28.708 1.00 0.00 O ATOM 0 H SER A 29 17.009 32.169 28.775 1.00 0.00 H new ATOM 0 HA SER A 29 15.341 31.023 27.129 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.024 34.016 26.890 1.00 0.00 H new ATOM 0 HB3 SER A 29 14.425 33.300 26.829 1.00 0.00 H new ATOM 0 HG SER A 29 14.870 34.283 28.887 1.00 0.00 H new ATOM 374 N GLY A 30 17.499 32.264 25.045 1.00 0.00 N ATOM 375 CA GLY A 30 17.914 32.287 23.635 1.00 0.00 C ATOM 376 C GLY A 30 18.979 31.260 23.239 1.00 0.00 C ATOM 377 O GLY A 30 19.515 31.333 22.133 1.00 0.00 O ATOM 0 H GLY A 30 18.196 32.664 25.673 1.00 0.00 H new ATOM 0 HA2 GLY A 30 17.033 32.127 23.013 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.292 33.283 23.403 1.00 0.00 H new ATOM 381 N TRP A 31 19.385 30.381 24.154 1.00 0.00 N ATOM 382 CA TRP A 31 20.432 29.372 23.947 1.00 0.00 C ATOM 383 C TRP A 31 19.834 27.984 23.661 1.00 0.00 C ATOM 384 O TRP A 31 18.622 27.812 23.621 1.00 0.00 O ATOM 385 CB TRP A 31 21.357 29.308 25.166 1.00 0.00 C ATOM 386 CG TRP A 31 22.092 30.549 25.595 1.00 0.00 C ATOM 387 CD1 TRP A 31 21.607 31.804 25.747 1.00 0.00 C ATOM 388 CD2 TRP A 31 23.496 30.649 25.963 1.00 0.00 C ATOM 389 NE1 TRP A 31 22.626 32.669 26.089 1.00 0.00 N ATOM 390 CE2 TRP A 31 23.826 32.010 26.194 1.00 0.00 C ATOM 391 CE3 TRP A 31 24.537 29.715 26.084 1.00 0.00 C ATOM 392 CZ2 TRP A 31 25.141 32.421 26.451 1.00 0.00 C ATOM 393 CZ3 TRP A 31 25.841 30.097 26.432 1.00 0.00 C ATOM 394 CH2 TRP A 31 26.157 31.456 26.591 1.00 0.00 C ATOM 0 H TRP A 31 18.984 30.347 25.091 1.00 0.00 H new ATOM 0 HA TRP A 31 21.011 29.671 23.073 1.00 0.00 H new ATOM 0 HB2 TRP A 31 20.760 28.971 26.013 1.00 0.00 H new ATOM 0 HB3 TRP A 31 22.102 28.536 24.973 1.00 0.00 H new ATOM 0 HD1 TRP A 31 20.573 32.087 25.619 1.00 0.00 H new ATOM 0 HE1 TRP A 31 22.504 33.670 26.244 1.00 0.00 H new ATOM 0 HE3 TRP A 31 24.328 28.671 25.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 25.374 33.472 26.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 26.603 29.345 26.578 1.00 0.00 H new ATOM 0 HH2 TRP A 31 27.169 31.758 26.818 1.00 0.00 H new ATOM 405 N HIS A 32 20.690 26.981 23.404 1.00 0.00 N ATOM 406 CA HIS A 32 20.236 25.602 23.152 1.00 0.00 C ATOM 407 C HIS A 32 21.300 24.597 23.585 1.00 0.00 C ATOM 408 O HIS A 32 22.471 24.968 23.767 1.00 0.00 O ATOM 409 CB HIS A 32 19.948 25.323 21.658 1.00 0.00 C ATOM 410 CG HIS A 32 19.076 26.308 20.937 1.00 0.00 C ATOM 411 ND1 HIS A 32 17.787 26.085 20.520 1.00 0.00 N ATOM 412 CD2 HIS A 32 19.450 27.549 20.507 1.00 0.00 C ATOM 413 CE1 HIS A 32 17.374 27.192 19.877 1.00 0.00 C ATOM 414 NE2 HIS A 32 18.361 28.102 19.832 1.00 0.00 N ATOM 0 H HIS A 32 21.702 27.099 23.365 1.00 0.00 H new ATOM 0 HA HIS A 32 19.316 25.493 23.726 1.00 0.00 H new ATOM 0 HB2 HIS A 32 20.902 25.268 21.134 1.00 0.00 H new ATOM 0 HB3 HIS A 32 19.484 24.340 21.580 1.00 0.00 H new ATOM 0 HD2 HIS A 32 20.411 28.016 20.661 1.00 0.00 H new ATOM 0 HE1 HIS A 32 16.389 27.330 19.457 1.00 0.00 H new ATOM 0 HE2 HIS A 32 18.322 29.020 19.390 1.00 0.00 H new ATOM 422 N LYS A 33 20.896 23.329 23.656 1.00 0.00 N ATOM 423 CA LYS A 33 21.741 22.182 23.996 1.00 0.00 C ATOM 424 C LYS A 33 22.868 21.971 23.013 1.00 0.00 C ATOM 425 O LYS A 33 22.656 21.737 21.835 1.00 0.00 O ATOM 426 CB LYS A 33 20.937 20.865 24.057 1.00 0.00 C ATOM 427 CG LYS A 33 20.817 20.465 25.521 1.00 0.00 C ATOM 428 CD LYS A 33 19.871 21.464 26.170 1.00 0.00 C ATOM 429 CE LYS A 33 19.954 21.073 27.611 1.00 0.00 C ATOM 430 NZ LYS A 33 20.994 21.853 28.309 1.00 0.00 N ATOM 0 H LYS A 33 19.930 23.060 23.470 1.00 0.00 H new ATOM 0 HA LYS A 33 22.150 22.426 24.977 1.00 0.00 H new ATOM 0 HB2 LYS A 33 19.950 20.998 23.615 1.00 0.00 H new ATOM 0 HB3 LYS A 33 21.439 20.083 23.487 1.00 0.00 H new ATOM 0 HG2 LYS A 33 20.432 19.450 25.615 1.00 0.00 H new ATOM 0 HG3 LYS A 33 21.792 20.482 26.008 1.00 0.00 H new ATOM 0 HD2 LYS A 33 20.189 22.494 26.007 1.00 0.00 H new ATOM 0 HD3 LYS A 33 18.856 21.378 25.781 1.00 0.00 H new ATOM 0 HE2 LYS A 33 18.989 21.234 28.092 1.00 0.00 H new ATOM 0 HE3 LYS A 33 20.177 20.009 27.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 21.474 21.247 29.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 21.687 22.204 27.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 20.554 22.659 28.797 1.00 0.00 H new ATOM 444 N CYS A 34 24.073 22.067 23.543 1.00 0.00 N ATOM 445 CA CYS A 34 25.299 21.836 22.803 1.00 0.00 C ATOM 446 C CYS A 34 25.808 20.400 23.090 1.00 0.00 C ATOM 447 O CYS A 34 26.966 20.067 22.832 1.00 0.00 O ATOM 448 CB CYS A 34 26.279 22.917 23.209 1.00 0.00 C ATOM 449 SG CYS A 34 26.784 22.975 24.945 1.00 0.00 S ATOM 0 H CYS A 34 24.230 22.313 24.520 1.00 0.00 H new ATOM 0 HA CYS A 34 25.153 21.896 21.724 1.00 0.00 H new ATOM 0 HB2 CYS A 34 27.176 22.803 22.601 1.00 0.00 H new ATOM 0 HB3 CYS A 34 25.841 23.882 22.953 1.00 0.00 H new ATOM 454 N ASN A 35 24.961 19.577 23.722 1.00 0.00 N ATOM 455 CA ASN A 35 25.256 18.207 24.128 1.00 0.00 C ATOM 456 C ASN A 35 23.957 17.426 24.323 1.00 0.00 C ATOM 457 O ASN A 35 22.930 18.046 24.601 1.00 0.00 O ATOM 458 CB ASN A 35 26.079 18.227 25.436 1.00 0.00 C ATOM 459 CG ASN A 35 25.574 19.046 26.608 1.00 0.00 C ATOM 460 OD1 ASN A 35 24.398 19.598 26.545 1.00 0.00 O flip ATOM 461 ND2 ASN A 35 26.205 19.150 27.639 1.00 0.00 N flip ATOM 0 H ASN A 35 24.015 19.864 23.972 1.00 0.00 H new ATOM 0 HA ASN A 35 25.838 17.714 23.349 1.00 0.00 H new ATOM 0 HB2 ASN A 35 26.184 17.196 25.775 1.00 0.00 H new ATOM 0 HB3 ASN A 35 27.079 18.585 25.191 1.00 0.00 H new ATOM 0 HD21 ASN A 35 27.130 18.727 27.716 1.00 0.00 H new ATOM 0 HD22 ASN A 35 25.811 19.661 28.429 1.00 0.00 H new ATOM 468 N ASP A 36 24.019 16.097 24.258 1.00 0.00 N ATOM 469 CA ASP A 36 22.858 15.228 24.482 1.00 0.00 C ATOM 470 C ASP A 36 22.476 15.133 25.975 1.00 0.00 C ATOM 471 O ASP A 36 21.329 14.866 26.331 1.00 0.00 O ATOM 472 CB ASP A 36 23.144 13.853 23.858 1.00 0.00 C ATOM 473 CG ASP A 36 22.165 13.542 22.712 1.00 0.00 C ATOM 474 OD1 ASP A 36 20.940 13.580 22.970 1.00 0.00 O ATOM 475 OD2 ASP A 36 22.634 13.305 21.569 1.00 0.00 O ATOM 0 H ASP A 36 24.878 15.588 24.048 1.00 0.00 H new ATOM 0 HA ASP A 36 21.986 15.663 23.994 1.00 0.00 H new ATOM 0 HB2 ASP A 36 24.167 13.828 23.482 1.00 0.00 H new ATOM 0 HB3 ASP A 36 23.067 13.081 24.624 1.00 0.00 H new ATOM 480 N GLU A 37 23.453 15.360 26.850 1.00 0.00 N ATOM 481 CA GLU A 37 23.367 15.397 28.308 1.00 0.00 C ATOM 482 C GLU A 37 23.336 16.859 28.783 1.00 0.00 C ATOM 483 O GLU A 37 23.211 17.762 27.966 1.00 0.00 O ATOM 484 CB GLU A 37 24.514 14.602 28.927 1.00 0.00 C ATOM 485 CG GLU A 37 25.882 15.092 28.496 1.00 0.00 C ATOM 486 CD GLU A 37 26.993 14.265 29.161 1.00 0.00 C ATOM 487 OE1 GLU A 37 27.382 14.545 30.318 1.00 0.00 O ATOM 488 OE2 GLU A 37 27.536 13.317 28.551 1.00 0.00 O ATOM 0 H GLU A 37 24.405 15.538 26.530 1.00 0.00 H new ATOM 0 HA GLU A 37 22.443 14.923 28.640 1.00 0.00 H new ATOM 0 HB2 GLU A 37 24.441 14.657 30.013 1.00 0.00 H new ATOM 0 HB3 GLU A 37 24.409 13.552 28.654 1.00 0.00 H new ATOM 0 HG2 GLU A 37 25.972 15.025 27.412 1.00 0.00 H new ATOM 0 HG3 GLU A 37 25.997 16.143 28.761 1.00 0.00 H new ATOM 495 N TYR A 38 23.461 17.166 30.077 1.00 0.00 N ATOM 496 CA TYR A 38 23.481 18.547 30.552 1.00 0.00 C ATOM 497 C TYR A 38 24.430 18.744 31.724 1.00 0.00 C ATOM 498 O TYR A 38 25.377 19.522 31.612 1.00 0.00 O ATOM 499 CB TYR A 38 22.091 18.991 30.956 1.00 0.00 C ATOM 500 CG TYR A 38 20.981 18.085 30.563 1.00 0.00 C ATOM 501 CD1 TYR A 38 20.584 18.110 29.229 1.00 0.00 C ATOM 502 CD2 TYR A 38 20.585 17.078 31.444 1.00 0.00 C ATOM 503 CE1 TYR A 38 19.834 17.039 28.723 1.00 0.00 C ATOM 504 CE2 TYR A 38 19.801 16.023 30.954 1.00 0.00 C ATOM 505 CZ TYR A 38 19.417 15.998 29.588 1.00 0.00 C ATOM 506 OH TYR A 38 18.691 14.963 29.086 1.00 0.00 O ATOM 0 H TYR A 38 23.550 16.469 30.817 1.00 0.00 H new ATOM 0 HA TYR A 38 23.840 19.156 29.722 1.00 0.00 H new ATOM 0 HB2 TYR A 38 22.070 19.112 32.039 1.00 0.00 H new ATOM 0 HB3 TYR A 38 21.904 19.973 30.522 1.00 0.00 H new ATOM 0 HD1 TYR A 38 20.850 18.942 28.593 1.00 0.00 H new ATOM 0 HD2 TYR A 38 20.877 17.110 32.483 1.00 0.00 H new ATOM 0 HE1 TYR A 38 19.575 17.008 27.675 1.00 0.00 H new ATOM 0 HE2 TYR A 38 19.489 15.229 31.617 1.00 0.00 H new ATOM 0 HH TYR A 38 18.483 14.330 29.805 1.00 0.00 H new ATOM 516 N ASN A 39 24.114 18.106 32.863 1.00 0.00 N ATOM 517 CA ASN A 39 24.870 18.212 34.100 1.00 0.00 C ATOM 518 C ASN A 39 24.334 17.406 35.289 1.00 0.00 C ATOM 519 O ASN A 39 23.271 16.798 35.249 1.00 0.00 O ATOM 520 CB ASN A 39 25.060 19.685 34.512 1.00 0.00 C ATOM 521 CG ASN A 39 26.527 20.002 34.703 1.00 0.00 C ATOM 522 OD1 ASN A 39 27.170 19.528 35.620 1.00 0.00 O ATOM 523 ND2 ASN A 39 27.093 20.774 33.818 1.00 0.00 N ATOM 0 H ASN A 39 23.305 17.490 32.940 1.00 0.00 H new ATOM 0 HA ASN A 39 25.828 17.754 33.854 1.00 0.00 H new ATOM 0 HB2 ASN A 39 24.638 20.339 33.749 1.00 0.00 H new ATOM 0 HB3 ASN A 39 24.517 19.882 35.436 1.00 0.00 H new ATOM 0 HD21 ASN A 39 28.088 20.988 33.889 1.00 0.00 H new ATOM 0 HD22 ASN A 39 26.541 21.164 33.054 1.00 0.00 H new ATOM 530 N ILE A 40 25.113 17.498 36.364 1.00 0.00 N ATOM 531 CA ILE A 40 24.974 16.963 37.705 1.00 0.00 C ATOM 532 C ILE A 40 23.622 17.269 38.361 1.00 0.00 C ATOM 533 O ILE A 40 23.020 16.471 39.068 1.00 0.00 O ATOM 534 CB ILE A 40 26.124 17.629 38.508 1.00 0.00 C ATOM 535 CG1 ILE A 40 26.253 17.163 39.952 1.00 0.00 C ATOM 536 CG2 ILE A 40 25.944 19.143 38.591 1.00 0.00 C ATOM 537 CD1 ILE A 40 26.338 15.647 39.969 1.00 0.00 C ATOM 0 H ILE A 40 25.981 18.029 36.296 1.00 0.00 H new ATOM 0 HA ILE A 40 25.023 15.874 37.683 1.00 0.00 H new ATOM 0 HB ILE A 40 27.013 17.334 37.950 1.00 0.00 H new ATOM 0 HG12 ILE A 40 27.142 17.596 40.411 1.00 0.00 H new ATOM 0 HG13 ILE A 40 25.396 17.500 40.536 1.00 0.00 H new ATOM 0 HG21 ILE A 40 26.767 19.577 39.160 1.00 0.00 H new ATOM 0 HG22 ILE A 40 25.936 19.564 37.586 1.00 0.00 H new ATOM 0 HG23 ILE A 40 25.000 19.371 39.087 1.00 0.00 H new ATOM 0 HD11 ILE A 40 26.431 15.299 40.998 1.00 0.00 H new ATOM 0 HD12 ILE A 40 25.436 15.227 39.524 1.00 0.00 H new ATOM 0 HD13 ILE A 40 27.208 15.325 39.397 1.00 0.00 H new ATOM 549 N ALA A 41 23.206 18.497 38.102 1.00 0.00 N ATOM 550 CA ALA A 41 22.037 19.197 38.567 1.00 0.00 C ATOM 551 C ALA A 41 21.465 20.117 37.479 1.00 0.00 C ATOM 552 O ALA A 41 20.277 20.177 37.192 1.00 0.00 O ATOM 553 CB ALA A 41 22.523 20.050 39.754 1.00 0.00 C ATOM 0 H ALA A 41 23.754 19.094 37.483 1.00 0.00 H new ATOM 0 HA ALA A 41 21.246 18.499 38.840 1.00 0.00 H new ATOM 0 HB1 ALA A 41 21.685 20.615 40.163 1.00 0.00 H new ATOM 0 HB2 ALA A 41 22.934 19.399 40.526 1.00 0.00 H new ATOM 0 HB3 ALA A 41 23.295 20.741 39.414 1.00 0.00 H new ATOM 559 N TYR A 42 22.409 20.866 36.921 1.00 0.00 N ATOM 560 CA TYR A 42 22.353 21.904 35.912 1.00 0.00 C ATOM 561 C TYR A 42 22.175 21.441 34.468 1.00 0.00 C ATOM 562 O TYR A 42 21.914 20.281 34.172 1.00 0.00 O ATOM 563 CB TYR A 42 23.696 22.609 35.968 1.00 0.00 C ATOM 564 CG TYR A 42 24.412 22.828 37.253 1.00 0.00 C ATOM 565 CD1 TYR A 42 23.686 22.984 38.426 1.00 0.00 C ATOM 566 CD2 TYR A 42 25.787 23.080 37.221 1.00 0.00 C ATOM 567 CE1 TYR A 42 24.333 23.355 39.597 1.00 0.00 C ATOM 568 CE2 TYR A 42 26.453 23.444 38.397 1.00 0.00 C ATOM 569 CZ TYR A 42 25.727 23.592 39.606 1.00 0.00 C ATOM 570 OH TYR A 42 26.320 24.037 40.743 1.00 0.00 O ATOM 0 H TYR A 42 23.376 20.732 37.217 1.00 0.00 H new ATOM 0 HA TYR A 42 21.475 22.508 36.143 1.00 0.00 H new ATOM 0 HB2 TYR A 42 24.373 22.051 35.321 1.00 0.00 H new ATOM 0 HB3 TYR A 42 23.557 23.590 35.513 1.00 0.00 H new ATOM 0 HD1 TYR A 42 22.619 22.817 38.428 1.00 0.00 H new ATOM 0 HD2 TYR A 42 26.333 22.994 36.293 1.00 0.00 H new ATOM 0 HE1 TYR A 42 23.766 23.464 40.510 1.00 0.00 H new ATOM 0 HE2 TYR A 42 27.520 23.612 38.384 1.00 0.00 H new ATOM 0 HH TYR A 42 27.281 24.150 40.588 1.00 0.00 H new ATOM 580 N GLU A 43 22.448 22.379 33.565 1.00 0.00 N ATOM 581 CA GLU A 43 22.413 22.185 32.127 1.00 0.00 C ATOM 582 C GLU A 43 23.422 23.050 31.370 1.00 0.00 C ATOM 583 O GLU A 43 23.444 24.275 31.465 1.00 0.00 O ATOM 584 CB GLU A 43 21.083 22.606 31.520 1.00 0.00 C ATOM 585 CG GLU A 43 19.837 21.739 31.338 1.00 0.00 C ATOM 586 CD GLU A 43 18.773 22.671 30.733 1.00 0.00 C ATOM 587 OE1 GLU A 43 18.954 22.986 29.537 1.00 0.00 O ATOM 588 OE2 GLU A 43 17.890 23.181 31.443 1.00 0.00 O ATOM 0 H GLU A 43 22.709 23.329 33.830 1.00 0.00 H new ATOM 0 HA GLU A 43 22.621 21.120 32.021 1.00 0.00 H new ATOM 0 HB2 GLU A 43 20.755 23.463 32.109 1.00 0.00 H new ATOM 0 HB3 GLU A 43 21.325 22.977 30.524 1.00 0.00 H new ATOM 0 HG2 GLU A 43 20.039 20.894 30.679 1.00 0.00 H new ATOM 0 HG3 GLU A 43 19.503 21.328 32.290 1.00 0.00 H new ATOM 595 N CYS A 44 24.179 22.397 30.507 1.00 0.00 N ATOM 596 CA CYS A 44 25.149 23.058 29.651 1.00 0.00 C ATOM 597 C CYS A 44 24.458 23.468 28.332 1.00 0.00 C ATOM 598 O CYS A 44 23.665 22.710 27.757 1.00 0.00 O ATOM 599 CB CYS A 44 26.345 22.130 29.434 1.00 0.00 C ATOM 600 SG CYS A 44 27.916 23.013 29.355 1.00 0.00 S ATOM 0 H CYS A 44 24.138 21.386 30.379 1.00 0.00 H new ATOM 0 HA CYS A 44 25.529 23.968 30.116 1.00 0.00 H new ATOM 0 HB2 CYS A 44 26.384 21.401 30.244 1.00 0.00 H new ATOM 0 HB3 CYS A 44 26.201 21.571 28.509 1.00 0.00 H new ATOM 605 N CYS A 45 24.697 24.700 27.888 1.00 0.00 N ATOM 606 CA CYS A 45 24.196 25.275 26.640 1.00 0.00 C ATOM 607 C CYS A 45 25.272 26.178 26.044 1.00 0.00 C ATOM 608 O CYS A 45 26.260 26.532 26.685 1.00 0.00 O ATOM 609 CB CYS A 45 22.904 26.088 26.827 1.00 0.00 C ATOM 610 SG CYS A 45 21.476 25.257 27.581 1.00 0.00 S ATOM 0 H CYS A 45 25.273 25.357 28.414 1.00 0.00 H new ATOM 0 HA CYS A 45 23.959 24.446 25.974 1.00 0.00 H new ATOM 0 HB2 CYS A 45 23.143 26.960 27.436 1.00 0.00 H new ATOM 0 HB3 CYS A 45 22.597 26.457 25.848 1.00 0.00 H new ATOM 615 N LYS A 46 25.040 26.602 24.806 1.00 0.00 N ATOM 616 CA LYS A 46 25.952 27.482 24.064 1.00 0.00 C ATOM 617 C LYS A 46 25.271 28.644 23.335 1.00 0.00 C ATOM 618 O LYS A 46 24.045 28.630 23.187 1.00 0.00 O ATOM 619 CB LYS A 46 26.955 26.630 23.287 1.00 0.00 C ATOM 620 CG LYS A 46 26.678 26.369 21.835 1.00 0.00 C ATOM 621 CD LYS A 46 25.291 25.826 21.628 1.00 0.00 C ATOM 622 CE LYS A 46 24.393 26.825 20.934 1.00 0.00 C ATOM 623 NZ LYS A 46 23.047 26.768 21.552 1.00 0.00 N ATOM 0 H LYS A 46 24.206 26.344 24.279 1.00 0.00 H new ATOM 0 HA LYS A 46 26.551 28.064 24.765 1.00 0.00 H new ATOM 0 HB2 LYS A 46 27.930 27.111 23.360 1.00 0.00 H new ATOM 0 HB3 LYS A 46 27.036 25.667 23.790 1.00 0.00 H new ATOM 0 HG2 LYS A 46 26.796 27.293 21.269 1.00 0.00 H new ATOM 0 HG3 LYS A 46 27.409 25.661 21.446 1.00 0.00 H new ATOM 0 HD2 LYS A 46 25.343 24.912 21.036 1.00 0.00 H new ATOM 0 HD3 LYS A 46 24.859 25.557 22.592 1.00 0.00 H new ATOM 0 HE2 LYS A 46 24.807 27.830 21.023 1.00 0.00 H new ATOM 0 HE3 LYS A 46 24.329 26.599 19.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 22.323 26.744 20.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 22.970 25.912 22.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 22.902 27.608 22.147 1.00 0.00 H new ATOM 637 N GLN A 47 26.087 29.575 22.869 1.00 0.00 N ATOM 638 CA GLN A 47 25.852 30.801 22.084 1.00 0.00 C ATOM 639 C GLN A 47 27.203 31.433 21.704 1.00 0.00 C ATOM 640 O GLN A 47 28.229 30.995 22.267 1.00 0.00 O ATOM 641 CB GLN A 47 25.018 31.798 22.913 1.00 0.00 C ATOM 642 CG GLN A 47 23.578 31.922 22.435 1.00 0.00 C ATOM 643 CD GLN A 47 22.837 33.163 22.928 1.00 0.00 C ATOM 644 OE1 GLN A 47 23.364 34.217 23.264 1.00 0.00 O ATOM 645 NE2 GLN A 47 21.533 33.115 22.945 1.00 0.00 N ATOM 0 H GLN A 47 27.085 29.482 23.057 1.00 0.00 H new ATOM 0 HA GLN A 47 25.304 30.552 21.175 1.00 0.00 H new ATOM 0 HB2 GLN A 47 25.021 31.484 23.957 1.00 0.00 H new ATOM 0 HB3 GLN A 47 25.492 32.779 22.874 1.00 0.00 H new ATOM 0 HG2 GLN A 47 23.572 31.923 21.345 1.00 0.00 H new ATOM 0 HG3 GLN A 47 23.027 31.038 22.756 1.00 0.00 H new ATOM 0 HE21 GLN A 47 21.051 32.258 22.673 1.00 0.00 H new ATOM 0 HE22 GLN A 47 20.996 33.934 23.230 1.00 0.00 H new