USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=8 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 -53:sc= 0.44 USER MOD Single : A 21 THR OG1 : rot 105:sc= 1.02 USER MOD Single : A 26 SER OG : rot 60:sc= 1.23 USER MOD Single : A 29 SER OG : rot 180:sc= 0.131 USER MOD Single : A 32 HIS : no HD1:sc= -0.768 X(o=-0.77,f=-0.28) USER MOD Single : A 33 LYS NZ :NH3+ -142:sc= 0.576 (180deg=-2.09!) USER MOD Single : A 35 ASN : amide:sc= -1.32 K(o=-1.3,f=-2.4!) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.405 K(o=-0.41,f=-7.2!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -138:sc= 0.592 (180deg=-1.08) USER MOD Single : A 47 GLN : amide:sc= -0.259 K(o=-0.26,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 31.192 25.883 31.187 1.00 0.00 N ATOM 40 CA CYS A 4 30.833 24.508 30.868 1.00 0.00 C ATOM 41 C CYS A 4 30.807 24.203 29.368 1.00 0.00 C ATOM 42 O CYS A 4 30.143 24.885 28.594 1.00 0.00 O ATOM 43 CB CYS A 4 29.507 24.236 31.552 1.00 0.00 C ATOM 44 SG CYS A 4 28.801 22.589 31.275 1.00 0.00 S ATOM 0 HA CYS A 4 31.604 23.832 31.238 1.00 0.00 H new ATOM 0 HB2 CYS A 4 29.637 24.380 32.625 1.00 0.00 H new ATOM 0 HB3 CYS A 4 28.786 24.981 31.215 1.00 0.00 H new ATOM 49 N ARG A 5 31.551 23.169 28.958 1.00 0.00 N ATOM 50 CA ARG A 5 31.693 22.762 27.560 1.00 0.00 C ATOM 51 C ARG A 5 30.735 21.662 27.156 1.00 0.00 C ATOM 52 O ARG A 5 30.015 21.083 27.956 1.00 0.00 O ATOM 53 CB ARG A 5 33.120 22.384 27.180 1.00 0.00 C ATOM 54 CG ARG A 5 33.659 21.198 27.938 1.00 0.00 C ATOM 55 CD ARG A 5 35.097 20.939 27.497 1.00 0.00 C ATOM 56 NE ARG A 5 35.992 20.919 28.647 1.00 0.00 N ATOM 57 CZ ARG A 5 37.271 20.626 28.670 1.00 0.00 C ATOM 58 NH1 ARG A 5 37.887 19.885 27.798 1.00 0.00 N ATOM 59 NH2 ARG A 5 37.917 21.169 29.647 1.00 0.00 N ATOM 0 H ARG A 5 32.080 22.582 29.603 1.00 0.00 H new ATOM 0 HA ARG A 5 31.428 23.656 26.996 1.00 0.00 H new ATOM 0 HB2 ARG A 5 33.156 22.168 26.112 1.00 0.00 H new ATOM 0 HB3 ARG A 5 33.771 23.241 27.354 1.00 0.00 H new ATOM 0 HG2 ARG A 5 33.623 21.388 29.011 1.00 0.00 H new ATOM 0 HG3 ARG A 5 33.043 20.319 27.749 1.00 0.00 H new ATOM 0 HD2 ARG A 5 35.155 19.988 26.968 1.00 0.00 H new ATOM 0 HD3 ARG A 5 35.413 21.713 26.797 1.00 0.00 H new ATOM 0 HE ARG A 5 35.573 21.163 29.544 1.00 0.00 H new ATOM 0 HH11 ARG A 5 37.370 19.480 27.018 1.00 0.00 H new ATOM 0 HH12 ARG A 5 38.887 19.709 27.894 1.00 0.00 H new ATOM 0 HH21 ARG A 5 37.427 21.765 30.314 1.00 0.00 H new ATOM 0 HH22 ARG A 5 38.918 21.002 29.752 1.00 0.00 H new ATOM 73 N CYS A 6 30.818 21.378 25.874 1.00 0.00 N ATOM 74 CA CYS A 6 30.071 20.363 25.170 1.00 0.00 C ATOM 75 C CYS A 6 30.989 19.368 24.447 1.00 0.00 C ATOM 76 O CYS A 6 32.199 19.558 24.425 1.00 0.00 O ATOM 77 CB CYS A 6 29.086 21.129 24.306 1.00 0.00 C ATOM 78 SG CYS A 6 29.657 22.321 23.076 1.00 0.00 S ATOM 0 H CYS A 6 31.452 21.885 25.257 1.00 0.00 H new ATOM 0 HA CYS A 6 29.515 19.696 25.829 1.00 0.00 H new ATOM 0 HB2 CYS A 6 28.483 20.390 23.778 1.00 0.00 H new ATOM 0 HB3 CYS A 6 28.417 21.663 24.981 1.00 0.00 H new ATOM 218 N LEU A 18 35.856 26.347 27.463 1.00 0.00 N ATOM 219 CA LEU A 18 34.529 26.522 28.007 1.00 0.00 C ATOM 220 C LEU A 18 33.731 27.619 27.293 1.00 0.00 C ATOM 221 O LEU A 18 33.191 28.523 27.920 1.00 0.00 O ATOM 222 CB LEU A 18 34.602 26.533 29.536 1.00 0.00 C ATOM 223 CG LEU A 18 35.234 25.214 30.007 1.00 0.00 C ATOM 224 CD1 LEU A 18 35.663 25.403 31.421 1.00 0.00 C ATOM 225 CD2 LEU A 18 34.178 24.134 29.980 1.00 0.00 C ATOM 0 HA LEU A 18 33.894 25.665 27.784 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.195 27.380 29.880 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.605 26.648 29.961 1.00 0.00 H new ATOM 0 HG LEU A 18 36.074 24.938 29.369 1.00 0.00 H new ATOM 0 HD11 LEU A 18 36.118 24.483 31.789 1.00 0.00 H new ATOM 0 HD12 LEU A 18 36.389 26.214 31.476 1.00 0.00 H new ATOM 0 HD13 LEU A 18 34.796 25.650 32.034 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.613 23.191 30.312 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.359 24.410 30.644 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.799 24.021 28.964 1.00 0.00 H new ATOM 237 N SER A 19 33.637 27.498 25.960 1.00 0.00 N ATOM 238 CA SER A 19 32.884 28.374 25.036 1.00 0.00 C ATOM 239 C SER A 19 31.371 28.061 25.106 1.00 0.00 C ATOM 240 O SER A 19 30.637 28.128 24.121 1.00 0.00 O ATOM 241 CB SER A 19 33.420 28.197 23.608 1.00 0.00 C ATOM 242 OG SER A 19 32.815 29.137 22.743 1.00 0.00 O ATOM 0 H SER A 19 34.111 26.743 25.464 1.00 0.00 H new ATOM 0 HA SER A 19 33.021 29.414 25.333 1.00 0.00 H new ATOM 0 HB2 SER A 19 34.502 28.326 23.599 1.00 0.00 H new ATOM 0 HB3 SER A 19 33.217 27.185 23.258 1.00 0.00 H new ATOM 0 HG SER A 19 31.840 29.074 22.822 1.00 0.00 H new ATOM 248 N GLY A 20 30.934 27.606 26.278 1.00 0.00 N ATOM 249 CA GLY A 20 29.594 27.260 26.705 1.00 0.00 C ATOM 250 C GLY A 20 29.426 27.691 28.159 1.00 0.00 C ATOM 251 O GLY A 20 30.378 28.091 28.839 1.00 0.00 O ATOM 0 H GLY A 20 31.598 27.456 27.038 1.00 0.00 H new ATOM 0 HA2 GLY A 20 28.855 27.755 26.075 1.00 0.00 H new ATOM 0 HA3 GLY A 20 29.429 26.187 26.606 1.00 0.00 H new ATOM 255 N THR A 21 28.208 27.579 28.671 1.00 0.00 N ATOM 256 CA THR A 21 27.883 28.014 30.018 1.00 0.00 C ATOM 257 C THR A 21 26.795 27.154 30.631 1.00 0.00 C ATOM 258 O THR A 21 25.853 26.757 29.935 1.00 0.00 O ATOM 259 CB THR A 21 27.308 29.449 29.926 1.00 0.00 C ATOM 260 OG1 THR A 21 28.144 30.298 29.179 1.00 0.00 O ATOM 261 CG2 THR A 21 27.076 30.160 31.243 1.00 0.00 C ATOM 0 H THR A 21 27.418 27.183 28.162 1.00 0.00 H new ATOM 0 HA THR A 21 28.786 27.951 30.626 1.00 0.00 H new ATOM 0 HB THR A 21 26.342 29.275 29.453 1.00 0.00 H new ATOM 0 HG1 THR A 21 27.748 30.453 28.296 1.00 0.00 H new ATOM 0 HG21 THR A 21 26.673 31.155 31.053 1.00 0.00 H new ATOM 0 HG22 THR A 21 26.368 29.590 31.844 1.00 0.00 H new ATOM 0 HG23 THR A 21 28.020 30.248 31.780 1.00 0.00 H new ATOM 269 N VAL A 22 26.933 26.829 31.917 1.00 0.00 N ATOM 270 CA VAL A 22 25.951 26.090 32.661 1.00 0.00 C ATOM 271 C VAL A 22 25.151 27.122 33.424 1.00 0.00 C ATOM 272 O VAL A 22 25.646 28.066 34.046 1.00 0.00 O ATOM 273 CB VAL A 22 26.413 24.910 33.472 1.00 0.00 C ATOM 274 CG1 VAL A 22 27.581 25.161 34.340 1.00 0.00 C ATOM 275 CG2 VAL A 22 25.245 24.383 34.317 1.00 0.00 C ATOM 0 H VAL A 22 27.752 27.084 32.468 1.00 0.00 H new ATOM 0 HA VAL A 22 25.331 25.536 31.955 1.00 0.00 H new ATOM 0 HB VAL A 22 26.749 24.170 32.746 1.00 0.00 H new ATOM 0 HG11 VAL A 22 27.834 24.250 34.881 1.00 0.00 H new ATOM 0 HG12 VAL A 22 28.430 25.468 33.728 1.00 0.00 H new ATOM 0 HG13 VAL A 22 27.342 25.951 35.052 1.00 0.00 H new ATOM 0 HG21 VAL A 22 25.578 23.528 34.905 1.00 0.00 H new ATOM 0 HG22 VAL A 22 24.896 25.170 34.986 1.00 0.00 H new ATOM 0 HG23 VAL A 22 24.430 24.077 33.661 1.00 0.00 H new ATOM 285 N TRP A 23 23.877 26.893 33.246 1.00 0.00 N ATOM 286 CA TRP A 23 22.724 27.563 33.786 1.00 0.00 C ATOM 287 C TRP A 23 22.081 26.513 34.635 1.00 0.00 C ATOM 288 O TRP A 23 21.878 25.372 34.217 1.00 0.00 O ATOM 289 CB TRP A 23 21.775 27.994 32.672 1.00 0.00 C ATOM 290 CG TRP A 23 22.454 28.549 31.472 1.00 0.00 C ATOM 291 CD1 TRP A 23 22.906 27.810 30.433 1.00 0.00 C ATOM 292 CD2 TRP A 23 22.884 29.917 31.237 1.00 0.00 C ATOM 293 NE1 TRP A 23 23.596 28.630 29.570 1.00 0.00 N ATOM 294 CE2 TRP A 23 23.586 29.932 30.006 1.00 0.00 C ATOM 295 CE3 TRP A 23 22.778 31.139 31.937 1.00 0.00 C ATOM 296 CZ2 TRP A 23 24.129 31.101 29.490 1.00 0.00 C ATOM 297 CZ3 TRP A 23 23.271 32.341 31.387 1.00 0.00 C ATOM 298 CH2 TRP A 23 23.929 32.320 30.144 1.00 0.00 C ATOM 0 H TRP A 23 23.586 26.129 32.636 1.00 0.00 H new ATOM 0 HA TRP A 23 22.980 28.468 34.336 1.00 0.00 H new ATOM 0 HB2 TRP A 23 21.173 27.136 32.371 1.00 0.00 H new ATOM 0 HB3 TRP A 23 21.088 28.743 33.065 1.00 0.00 H new ATOM 0 HD1 TRP A 23 22.751 26.749 30.302 1.00 0.00 H new ATOM 0 HE1 TRP A 23 24.055 28.312 28.717 1.00 0.00 H new ATOM 0 HE3 TRP A 23 22.311 31.154 32.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 24.709 31.068 28.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 23.144 33.273 31.918 1.00 0.00 H new ATOM 0 HH2 TRP A 23 24.277 33.240 29.698 1.00 0.00 H new ATOM 309 N VAL A 24 21.898 26.864 35.884 1.00 0.00 N ATOM 310 CA VAL A 24 21.345 25.919 36.819 1.00 0.00 C ATOM 311 C VAL A 24 19.857 26.129 36.834 1.00 0.00 C ATOM 312 O VAL A 24 19.359 27.183 36.431 1.00 0.00 O ATOM 313 CB VAL A 24 22.061 25.956 38.148 1.00 0.00 C ATOM 314 CG1 VAL A 24 23.576 26.148 37.828 1.00 0.00 C ATOM 315 CG2 VAL A 24 21.334 26.895 39.122 1.00 0.00 C ATOM 0 H VAL A 24 22.120 27.781 36.271 1.00 0.00 H new ATOM 0 HA VAL A 24 21.511 24.885 36.516 1.00 0.00 H new ATOM 0 HB VAL A 24 22.031 25.036 38.732 1.00 0.00 H new ATOM 0 HG11 VAL A 24 24.143 26.182 38.758 1.00 0.00 H new ATOM 0 HG12 VAL A 24 23.928 25.315 37.219 1.00 0.00 H new ATOM 0 HG13 VAL A 24 23.717 27.081 37.283 1.00 0.00 H new ATOM 0 HG21 VAL A 24 21.862 26.911 40.075 1.00 0.00 H new ATOM 0 HG22 VAL A 24 21.307 27.902 38.705 1.00 0.00 H new ATOM 0 HG23 VAL A 24 20.315 26.540 39.278 1.00 0.00 H new ATOM 325 N GLY A 25 19.140 25.134 37.333 1.00 0.00 N ATOM 326 CA GLY A 25 17.697 25.250 37.311 1.00 0.00 C ATOM 327 C GLY A 25 17.209 24.849 35.890 1.00 0.00 C ATOM 328 O GLY A 25 16.470 23.886 35.780 1.00 0.00 O ATOM 0 H GLY A 25 19.514 24.276 37.740 1.00 0.00 H new ATOM 0 HA2 GLY A 25 17.250 24.602 38.065 1.00 0.00 H new ATOM 0 HA3 GLY A 25 17.392 26.270 37.546 1.00 0.00 H new ATOM 332 N SER A 26 17.660 25.560 34.842 1.00 0.00 N ATOM 333 CA SER A 26 17.425 25.383 33.388 1.00 0.00 C ATOM 334 C SER A 26 18.185 26.432 32.525 1.00 0.00 C ATOM 335 O SER A 26 18.706 27.407 33.065 1.00 0.00 O ATOM 336 CB SER A 26 15.942 25.311 33.006 1.00 0.00 C ATOM 337 OG SER A 26 15.815 24.736 31.718 1.00 0.00 O ATOM 0 H SER A 26 18.266 26.364 35.006 1.00 0.00 H new ATOM 0 HA SER A 26 17.845 24.404 33.157 1.00 0.00 H new ATOM 0 HB2 SER A 26 15.395 24.716 33.737 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.504 26.309 33.016 1.00 0.00 H new ATOM 0 HG SER A 26 16.193 23.832 31.725 1.00 0.00 H new ATOM 343 N CYS A 27 18.284 26.232 31.200 1.00 0.00 N ATOM 344 CA CYS A 27 19.001 27.070 30.212 1.00 0.00 C ATOM 345 C CYS A 27 18.436 28.474 29.937 1.00 0.00 C ATOM 346 O CYS A 27 17.255 28.794 30.104 1.00 0.00 O ATOM 347 CB CYS A 27 19.090 26.286 28.887 1.00 0.00 C ATOM 348 SG CYS A 27 20.354 26.790 27.692 1.00 0.00 S ATOM 0 H CYS A 27 17.837 25.429 30.757 1.00 0.00 H new ATOM 0 HA CYS A 27 19.972 27.268 30.666 1.00 0.00 H new ATOM 0 HB2 CYS A 27 19.257 25.237 29.129 1.00 0.00 H new ATOM 0 HB3 CYS A 27 18.120 26.349 28.395 1.00 0.00 H new ATOM 353 N ALA A 28 19.352 29.314 29.450 1.00 0.00 N ATOM 354 CA ALA A 28 19.129 30.682 29.034 1.00 0.00 C ATOM 355 C ALA A 28 18.319 30.681 27.726 1.00 0.00 C ATOM 356 O ALA A 28 18.688 30.042 26.742 1.00 0.00 O ATOM 357 CB ALA A 28 20.499 31.328 28.885 1.00 0.00 C ATOM 0 H ALA A 28 20.325 29.031 29.332 1.00 0.00 H new ATOM 0 HA ALA A 28 18.550 31.254 29.759 1.00 0.00 H new ATOM 0 HB1 ALA A 28 20.380 32.365 28.571 1.00 0.00 H new ATOM 0 HB2 ALA A 28 21.022 31.296 29.841 1.00 0.00 H new ATOM 0 HB3 ALA A 28 21.077 30.786 28.136 1.00 0.00 H new ATOM 363 N SER A 29 17.248 31.465 27.717 1.00 0.00 N ATOM 364 CA SER A 29 16.212 31.685 26.691 1.00 0.00 C ATOM 365 C SER A 29 16.593 31.643 25.202 1.00 0.00 C ATOM 366 O SER A 29 15.757 31.268 24.382 1.00 0.00 O ATOM 367 CB SER A 29 15.541 33.027 26.985 1.00 0.00 C ATOM 368 OG SER A 29 15.302 33.168 28.376 1.00 0.00 O ATOM 0 H SER A 29 17.052 32.042 28.535 1.00 0.00 H new ATOM 0 HA SER A 29 15.572 30.808 26.791 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.175 33.842 26.634 1.00 0.00 H new ATOM 0 HB3 SER A 29 14.600 33.097 26.439 1.00 0.00 H new ATOM 0 HG SER A 29 14.874 34.032 28.548 1.00 0.00 H new ATOM 374 N GLY A 30 17.818 32.033 24.843 1.00 0.00 N ATOM 375 CA GLY A 30 18.313 32.072 23.460 1.00 0.00 C ATOM 376 C GLY A 30 19.381 31.035 23.110 1.00 0.00 C ATOM 377 O GLY A 30 19.969 31.101 22.031 1.00 0.00 O ATOM 0 H GLY A 30 18.514 32.339 25.523 1.00 0.00 H new ATOM 0 HA2 GLY A 30 17.467 31.937 22.786 1.00 0.00 H new ATOM 0 HA3 GLY A 30 18.719 33.065 23.266 1.00 0.00 H new ATOM 381 N TRP A 31 19.729 30.152 24.042 1.00 0.00 N ATOM 382 CA TRP A 31 20.768 29.131 23.886 1.00 0.00 C ATOM 383 C TRP A 31 20.157 27.734 23.666 1.00 0.00 C ATOM 384 O TRP A 31 18.944 27.560 23.703 1.00 0.00 O ATOM 385 CB TRP A 31 21.678 29.123 25.115 1.00 0.00 C ATOM 386 CG TRP A 31 22.378 30.381 25.553 1.00 0.00 C ATOM 387 CD1 TRP A 31 21.885 31.637 25.683 1.00 0.00 C ATOM 388 CD2 TRP A 31 23.762 30.480 25.981 1.00 0.00 C ATOM 389 NE1 TRP A 31 22.895 32.501 26.064 1.00 0.00 N ATOM 390 CE2 TRP A 31 24.087 31.840 26.217 1.00 0.00 C ATOM 391 CE3 TRP A 31 24.786 29.539 26.162 1.00 0.00 C ATOM 392 CZ2 TRP A 31 25.389 32.244 26.538 1.00 0.00 C ATOM 393 CZ3 TRP A 31 26.075 29.917 26.571 1.00 0.00 C ATOM 394 CH2 TRP A 31 26.388 31.273 26.738 1.00 0.00 C ATOM 0 H TRP A 31 19.282 30.124 24.958 1.00 0.00 H new ATOM 0 HA TRP A 31 21.356 29.379 23.002 1.00 0.00 H new ATOM 0 HB2 TRP A 31 21.078 28.778 25.957 1.00 0.00 H new ATOM 0 HB3 TRP A 31 22.447 28.370 24.942 1.00 0.00 H new ATOM 0 HD1 TRP A 31 20.857 31.921 25.514 1.00 0.00 H new ATOM 0 HE1 TRP A 31 22.770 33.502 26.212 1.00 0.00 H new ATOM 0 HE3 TRP A 31 24.577 28.495 25.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 25.625 33.294 26.631 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 26.825 29.163 26.757 1.00 0.00 H new ATOM 0 HH2 TRP A 31 27.388 31.570 27.018 1.00 0.00 H new ATOM 405 N HIS A 32 20.998 26.721 23.393 1.00 0.00 N ATOM 406 CA HIS A 32 20.523 25.352 23.111 1.00 0.00 C ATOM 407 C HIS A 32 21.563 24.307 23.516 1.00 0.00 C ATOM 408 O HIS A 32 22.730 24.657 23.761 1.00 0.00 O ATOM 409 CB HIS A 32 20.215 25.140 21.609 1.00 0.00 C ATOM 410 CG HIS A 32 19.403 26.209 20.934 1.00 0.00 C ATOM 411 ND1 HIS A 32 18.070 26.140 20.609 1.00 0.00 N ATOM 412 CD2 HIS A 32 19.873 27.415 20.502 1.00 0.00 C ATOM 413 CE1 HIS A 32 17.742 27.295 20.005 1.00 0.00 C ATOM 414 NE2 HIS A 32 18.814 28.097 19.909 1.00 0.00 N ATOM 0 H HIS A 32 22.012 26.824 23.361 1.00 0.00 H new ATOM 0 HA HIS A 32 19.611 25.231 23.695 1.00 0.00 H new ATOM 0 HB2 HIS A 32 21.161 25.043 21.077 1.00 0.00 H new ATOM 0 HB3 HIS A 32 19.689 24.192 21.499 1.00 0.00 H new ATOM 0 HD2 HIS A 32 20.886 27.776 20.602 1.00 0.00 H new ATOM 0 HE1 HIS A 32 16.754 27.543 19.647 1.00 0.00 H new ATOM 0 HE2 HIS A 32 18.846 29.024 19.485 1.00 0.00 H new ATOM 422 N LYS A 33 21.147 23.034 23.539 1.00 0.00 N ATOM 423 CA LYS A 33 21.965 21.882 23.940 1.00 0.00 C ATOM 424 C LYS A 33 23.072 21.555 22.967 1.00 0.00 C ATOM 425 O LYS A 33 22.835 21.125 21.843 1.00 0.00 O ATOM 426 CB LYS A 33 21.147 20.592 24.152 1.00 0.00 C ATOM 427 CG LYS A 33 21.066 20.346 25.656 1.00 0.00 C ATOM 428 CD LYS A 33 20.097 21.384 26.195 1.00 0.00 C ATOM 429 CE LYS A 33 20.104 21.114 27.667 1.00 0.00 C ATOM 430 NZ LYS A 33 21.062 21.996 28.351 1.00 0.00 N ATOM 0 H LYS A 33 20.200 22.769 23.270 1.00 0.00 H new ATOM 0 HA LYS A 33 22.395 22.208 24.887 1.00 0.00 H new ATOM 0 HB2 LYS A 33 20.149 20.696 23.726 1.00 0.00 H new ATOM 0 HB3 LYS A 33 21.622 19.749 23.650 1.00 0.00 H new ATOM 0 HG2 LYS A 33 20.715 19.336 25.868 1.00 0.00 H new ATOM 0 HG3 LYS A 33 22.046 20.447 26.122 1.00 0.00 H new ATOM 0 HD2 LYS A 33 20.425 22.399 25.969 1.00 0.00 H new ATOM 0 HD3 LYS A 33 19.101 21.268 25.767 1.00 0.00 H new ATOM 0 HE2 LYS A 33 19.105 21.267 28.075 1.00 0.00 H new ATOM 0 HE3 LYS A 33 20.366 20.072 27.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 21.537 21.469 29.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 21.771 22.334 27.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 20.557 22.809 28.757 1.00 0.00 H new ATOM 444 N CYS A 34 24.284 21.806 23.427 1.00 0.00 N ATOM 445 CA CYS A 34 25.468 21.485 22.646 1.00 0.00 C ATOM 446 C CYS A 34 25.852 19.995 22.887 1.00 0.00 C ATOM 447 O CYS A 34 26.816 19.504 22.304 1.00 0.00 O ATOM 448 CB CYS A 34 26.572 22.484 23.008 1.00 0.00 C ATOM 449 SG CYS A 34 28.006 22.435 21.880 1.00 0.00 S ATOM 0 H CYS A 34 24.476 22.230 24.335 1.00 0.00 H new ATOM 0 HA CYS A 34 25.292 21.582 21.575 1.00 0.00 H new ATOM 0 HB2 CYS A 34 26.154 23.491 23.006 1.00 0.00 H new ATOM 0 HB3 CYS A 34 26.913 22.283 24.024 1.00 0.00 H new ATOM 454 N ASN A 35 25.136 19.272 23.766 1.00 0.00 N ATOM 455 CA ASN A 35 25.434 17.876 24.113 1.00 0.00 C ATOM 456 C ASN A 35 24.185 17.158 24.653 1.00 0.00 C ATOM 457 O ASN A 35 23.205 17.820 24.996 1.00 0.00 O ATOM 458 CB ASN A 35 26.607 17.832 25.113 1.00 0.00 C ATOM 459 CG ASN A 35 26.374 18.649 26.368 1.00 0.00 C ATOM 460 OD1 ASN A 35 25.981 19.808 26.357 1.00 0.00 O ATOM 461 ND2 ASN A 35 26.613 18.048 27.495 1.00 0.00 N ATOM 0 H ASN A 35 24.326 19.647 24.259 1.00 0.00 H new ATOM 0 HA ASN A 35 25.734 17.339 23.213 1.00 0.00 H new ATOM 0 HB2 ASN A 35 26.793 16.796 25.395 1.00 0.00 H new ATOM 0 HB3 ASN A 35 27.508 18.194 24.618 1.00 0.00 H new ATOM 0 HD21 ASN A 35 26.473 18.542 28.376 1.00 0.00 H new ATOM 0 HD22 ASN A 35 26.940 17.082 27.498 1.00 0.00 H new ATOM 468 N ASP A 36 24.236 15.818 24.727 1.00 0.00 N ATOM 469 CA ASP A 36 23.103 14.975 25.171 1.00 0.00 C ATOM 470 C ASP A 36 22.849 15.027 26.678 1.00 0.00 C ATOM 471 O ASP A 36 21.740 14.806 27.153 1.00 0.00 O ATOM 472 CB ASP A 36 23.307 13.525 24.699 1.00 0.00 C ATOM 473 CG ASP A 36 22.014 12.757 24.338 1.00 0.00 C ATOM 474 OD1 ASP A 36 21.059 13.387 23.823 1.00 0.00 O ATOM 475 OD2 ASP A 36 22.004 11.510 24.491 1.00 0.00 O ATOM 0 H ASP A 36 25.068 15.281 24.480 1.00 0.00 H new ATOM 0 HA ASP A 36 22.208 15.390 24.708 1.00 0.00 H new ATOM 0 HB2 ASP A 36 23.960 13.533 23.826 1.00 0.00 H new ATOM 0 HB3 ASP A 36 23.829 12.976 25.483 1.00 0.00 H new ATOM 480 N GLU A 37 23.899 15.323 27.439 1.00 0.00 N ATOM 481 CA GLU A 37 23.880 15.485 28.885 1.00 0.00 C ATOM 482 C GLU A 37 23.883 16.986 29.245 1.00 0.00 C ATOM 483 O GLU A 37 24.056 17.852 28.387 1.00 0.00 O ATOM 484 CB GLU A 37 25.028 14.688 29.517 1.00 0.00 C ATOM 485 CG GLU A 37 26.400 15.192 29.076 1.00 0.00 C ATOM 486 CD GLU A 37 27.598 14.381 29.645 1.00 0.00 C ATOM 487 OE1 GLU A 37 27.405 13.302 30.255 1.00 0.00 O ATOM 488 OE2 GLU A 37 28.762 14.828 29.487 1.00 0.00 O ATOM 0 H GLU A 37 24.829 15.462 27.043 1.00 0.00 H new ATOM 0 HA GLU A 37 22.962 15.074 29.304 1.00 0.00 H new ATOM 0 HB2 GLU A 37 24.954 14.749 30.603 1.00 0.00 H new ATOM 0 HB3 GLU A 37 24.927 13.636 29.249 1.00 0.00 H new ATOM 0 HG2 GLU A 37 26.448 15.171 27.987 1.00 0.00 H new ATOM 0 HG3 GLU A 37 26.505 16.233 29.380 1.00 0.00 H new ATOM 495 N TYR A 38 23.767 17.338 30.522 1.00 0.00 N ATOM 496 CA TYR A 38 23.711 18.728 30.953 1.00 0.00 C ATOM 497 C TYR A 38 24.518 18.927 32.221 1.00 0.00 C ATOM 498 O TYR A 38 25.470 19.706 32.232 1.00 0.00 O ATOM 499 CB TYR A 38 22.273 19.135 31.192 1.00 0.00 C ATOM 500 CG TYR A 38 21.247 18.201 30.665 1.00 0.00 C ATOM 501 CD1 TYR A 38 20.979 18.261 29.302 1.00 0.00 C ATOM 502 CD2 TYR A 38 20.763 17.175 31.479 1.00 0.00 C ATOM 503 CE1 TYR A 38 20.194 17.258 28.720 1.00 0.00 C ATOM 504 CE2 TYR A 38 19.975 16.170 30.903 1.00 0.00 C ATOM 505 CZ TYR A 38 19.662 16.221 29.521 1.00 0.00 C ATOM 506 OH TYR A 38 18.877 15.274 28.951 1.00 0.00 O ATOM 0 H TYR A 38 23.709 16.666 31.287 1.00 0.00 H new ATOM 0 HA TYR A 38 24.138 19.352 30.167 1.00 0.00 H new ATOM 0 HB2 TYR A 38 22.119 19.247 32.265 1.00 0.00 H new ATOM 0 HB3 TYR A 38 22.112 20.115 30.743 1.00 0.00 H new ATOM 0 HD1 TYR A 38 21.370 19.069 28.701 1.00 0.00 H new ATOM 0 HD2 TYR A 38 20.992 17.156 32.534 1.00 0.00 H new ATOM 0 HE1 TYR A 38 19.995 17.276 27.659 1.00 0.00 H new ATOM 0 HE2 TYR A 38 19.606 15.357 31.511 1.00 0.00 H new ATOM 0 HH TYR A 38 18.592 14.631 29.634 1.00 0.00 H new ATOM 516 N ASN A 39 24.081 18.241 33.288 1.00 0.00 N ATOM 517 CA ASN A 39 24.644 18.294 34.623 1.00 0.00 C ATOM 518 C ASN A 39 23.885 17.487 35.682 1.00 0.00 C ATOM 519 O ASN A 39 22.818 16.933 35.455 1.00 0.00 O ATOM 520 CB ASN A 39 24.802 19.753 35.095 1.00 0.00 C ATOM 521 CG ASN A 39 26.221 20.013 35.546 1.00 0.00 C ATOM 522 OD1 ASN A 39 26.646 19.549 36.586 1.00 0.00 O ATOM 523 ND2 ASN A 39 26.990 20.705 34.750 1.00 0.00 N ATOM 0 H ASN A 39 23.285 17.606 33.228 1.00 0.00 H new ATOM 0 HA ASN A 39 25.619 17.816 34.528 1.00 0.00 H new ATOM 0 HB2 ASN A 39 24.541 20.434 34.285 1.00 0.00 H new ATOM 0 HB3 ASN A 39 24.111 19.953 35.914 1.00 0.00 H new ATOM 0 HD21 ASN A 39 27.967 20.865 34.996 1.00 0.00 H new ATOM 0 HD22 ASN A 39 26.614 21.086 33.882 1.00 0.00 H new ATOM 530 N ILE A 40 24.472 17.520 36.877 1.00 0.00 N ATOM 531 CA ILE A 40 24.079 16.965 38.163 1.00 0.00 C ATOM 532 C ILE A 40 22.650 17.328 38.592 1.00 0.00 C ATOM 533 O ILE A 40 21.932 16.563 39.222 1.00 0.00 O ATOM 534 CB ILE A 40 25.086 17.588 39.164 1.00 0.00 C ATOM 535 CG1 ILE A 40 24.955 17.115 40.609 1.00 0.00 C ATOM 536 CG2 ILE A 40 24.930 19.105 39.239 1.00 0.00 C ATOM 537 CD1 ILE A 40 24.998 15.596 40.614 1.00 0.00 C ATOM 0 H ILE A 40 25.362 18.009 36.973 1.00 0.00 H new ATOM 0 HA ILE A 40 24.091 15.876 38.119 1.00 0.00 H new ATOM 0 HB ILE A 40 26.046 17.265 38.762 1.00 0.00 H new ATOM 0 HG12 ILE A 40 25.764 17.521 41.217 1.00 0.00 H new ATOM 0 HG13 ILE A 40 24.020 17.471 41.043 1.00 0.00 H new ATOM 0 HG21 ILE A 40 25.651 19.510 39.949 1.00 0.00 H new ATOM 0 HG22 ILE A 40 25.108 19.538 38.255 1.00 0.00 H new ATOM 0 HG23 ILE A 40 23.920 19.351 39.566 1.00 0.00 H new ATOM 0 HD11 ILE A 40 24.906 15.233 41.638 1.00 0.00 H new ATOM 0 HD12 ILE A 40 24.174 15.207 40.015 1.00 0.00 H new ATOM 0 HD13 ILE A 40 25.944 15.257 40.193 1.00 0.00 H new ATOM 549 N ALA A 41 22.310 18.553 38.222 1.00 0.00 N ATOM 550 CA ALA A 41 21.108 19.302 38.473 1.00 0.00 C ATOM 551 C ALA A 41 20.813 20.343 37.386 1.00 0.00 C ATOM 552 O ALA A 41 19.684 20.569 36.968 1.00 0.00 O ATOM 553 CB ALA A 41 21.386 20.085 39.762 1.00 0.00 C ATOM 0 H ALA A 41 22.962 19.108 37.668 1.00 0.00 H new ATOM 0 HA ALA A 41 20.262 18.616 38.517 1.00 0.00 H new ATOM 0 HB1 ALA A 41 20.512 20.683 40.020 1.00 0.00 H new ATOM 0 HB2 ALA A 41 21.601 19.388 40.572 1.00 0.00 H new ATOM 0 HB3 ALA A 41 22.243 20.741 39.611 1.00 0.00 H new ATOM 559 N TYR A 42 21.890 21.038 37.031 1.00 0.00 N ATOM 560 CA TYR A 42 22.022 22.127 36.091 1.00 0.00 C ATOM 561 C TYR A 42 21.941 21.695 34.628 1.00 0.00 C ATOM 562 O TYR A 42 21.704 20.535 34.308 1.00 0.00 O ATOM 563 CB TYR A 42 23.394 22.736 36.298 1.00 0.00 C ATOM 564 CG TYR A 42 23.987 22.959 37.643 1.00 0.00 C ATOM 565 CD1 TYR A 42 23.259 22.856 38.829 1.00 0.00 C ATOM 566 CD2 TYR A 42 25.270 23.504 37.649 1.00 0.00 C ATOM 567 CE1 TYR A 42 23.885 23.100 40.048 1.00 0.00 C ATOM 568 CE2 TYR A 42 25.828 23.937 38.851 1.00 0.00 C ATOM 569 CZ TYR A 42 25.188 23.645 40.080 1.00 0.00 C ATOM 570 OH TYR A 42 25.766 23.959 41.268 1.00 0.00 O ATOM 0 H TYR A 42 22.793 20.818 37.450 1.00 0.00 H new ATOM 0 HA TYR A 42 21.197 22.815 36.276 1.00 0.00 H new ATOM 0 HB2 TYR A 42 24.097 22.108 35.750 1.00 0.00 H new ATOM 0 HB3 TYR A 42 23.380 23.706 35.802 1.00 0.00 H new ATOM 0 HD1 TYR A 42 22.213 22.588 38.801 1.00 0.00 H new ATOM 0 HD2 TYR A 42 25.828 23.590 36.728 1.00 0.00 H new ATOM 0 HE1 TYR A 42 23.373 22.872 40.971 1.00 0.00 H new ATOM 0 HE2 TYR A 42 26.751 24.497 38.845 1.00 0.00 H new ATOM 0 HH TYR A 42 26.663 24.322 41.110 1.00 0.00 H new ATOM 580 N GLU A 43 22.266 22.625 33.734 1.00 0.00 N ATOM 581 CA GLU A 43 22.299 22.368 32.299 1.00 0.00 C ATOM 582 C GLU A 43 23.342 23.184 31.532 1.00 0.00 C ATOM 583 O GLU A 43 23.376 24.414 31.554 1.00 0.00 O ATOM 584 CB GLU A 43 20.991 22.693 31.595 1.00 0.00 C ATOM 585 CG GLU A 43 19.810 21.734 31.392 1.00 0.00 C ATOM 586 CD GLU A 43 18.672 22.551 30.748 1.00 0.00 C ATOM 587 OE1 GLU A 43 18.891 22.962 29.585 1.00 0.00 O ATOM 588 OE2 GLU A 43 17.642 22.842 31.391 1.00 0.00 O ATOM 0 H GLU A 43 22.515 23.581 33.987 1.00 0.00 H new ATOM 0 HA GLU A 43 22.531 21.303 32.276 1.00 0.00 H new ATOM 0 HB2 GLU A 43 20.582 23.556 32.120 1.00 0.00 H new ATOM 0 HB3 GLU A 43 21.271 23.030 30.597 1.00 0.00 H new ATOM 0 HG2 GLU A 43 20.096 20.900 30.751 1.00 0.00 H new ATOM 0 HG3 GLU A 43 19.490 21.310 32.344 1.00 0.00 H new ATOM 595 N CYS A 44 24.121 22.462 30.745 1.00 0.00 N ATOM 596 CA CYS A 44 25.137 23.023 29.876 1.00 0.00 C ATOM 597 C CYS A 44 24.512 23.397 28.517 1.00 0.00 C ATOM 598 O CYS A 44 23.749 22.621 27.929 1.00 0.00 O ATOM 599 CB CYS A 44 26.254 21.987 29.714 1.00 0.00 C ATOM 600 SG CYS A 44 27.882 22.702 29.452 1.00 0.00 S ATOM 0 H CYS A 44 24.062 21.445 30.693 1.00 0.00 H new ATOM 0 HA CYS A 44 25.555 23.933 30.306 1.00 0.00 H new ATOM 0 HB2 CYS A 44 26.284 21.358 30.604 1.00 0.00 H new ATOM 0 HB3 CYS A 44 26.014 21.338 28.872 1.00 0.00 H new ATOM 605 N CYS A 45 24.793 24.606 28.039 1.00 0.00 N ATOM 606 CA CYS A 45 24.368 25.141 26.747 1.00 0.00 C ATOM 607 C CYS A 45 25.508 25.981 26.179 1.00 0.00 C ATOM 608 O CYS A 45 26.503 26.261 26.844 1.00 0.00 O ATOM 609 CB CYS A 45 23.100 25.991 26.839 1.00 0.00 C ATOM 610 SG CYS A 45 21.618 25.205 27.513 1.00 0.00 S ATOM 0 H CYS A 45 25.352 25.274 28.569 1.00 0.00 H new ATOM 0 HA CYS A 45 24.131 24.299 26.097 1.00 0.00 H new ATOM 0 HB2 CYS A 45 23.325 26.866 27.449 1.00 0.00 H new ATOM 0 HB3 CYS A 45 22.864 26.353 25.838 1.00 0.00 H new ATOM 615 N LYS A 46 25.333 26.433 24.943 1.00 0.00 N ATOM 616 CA LYS A 46 26.315 27.258 24.232 1.00 0.00 C ATOM 617 C LYS A 46 25.690 28.415 23.448 1.00 0.00 C ATOM 618 O LYS A 46 24.472 28.402 23.228 1.00 0.00 O ATOM 619 CB LYS A 46 27.292 26.342 23.488 1.00 0.00 C ATOM 620 CG LYS A 46 27.057 26.150 22.014 1.00 0.00 C ATOM 621 CD LYS A 46 25.678 25.599 21.782 1.00 0.00 C ATOM 622 CE LYS A 46 24.824 26.590 21.033 1.00 0.00 C ATOM 623 NZ LYS A 46 23.447 26.543 21.565 1.00 0.00 N ATOM 0 H LYS A 46 24.495 26.237 24.395 1.00 0.00 H new ATOM 0 HA LYS A 46 26.924 27.818 24.942 1.00 0.00 H new ATOM 0 HB2 LYS A 46 28.298 26.739 23.622 1.00 0.00 H new ATOM 0 HB3 LYS A 46 27.269 25.362 23.966 1.00 0.00 H new ATOM 0 HG2 LYS A 46 27.171 27.100 21.492 1.00 0.00 H new ATOM 0 HG3 LYS A 46 27.803 25.470 21.604 1.00 0.00 H new ATOM 0 HD2 LYS A 46 25.743 24.669 21.217 1.00 0.00 H new ATOM 0 HD3 LYS A 46 25.212 25.360 22.738 1.00 0.00 H new ATOM 0 HE2 LYS A 46 25.234 27.595 21.139 1.00 0.00 H new ATOM 0 HE3 LYS A 46 24.824 26.357 19.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 22.769 26.584 20.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 23.310 25.659 22.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 23.291 27.354 22.198 1.00 0.00 H new ATOM 637 N GLN A 47 26.533 29.342 23.018 1.00 0.00 N ATOM 638 CA GLN A 47 26.277 30.541 22.204 1.00 0.00 C ATOM 639 C GLN A 47 27.562 31.201 21.681 1.00 0.00 C ATOM 640 O GLN A 47 28.509 31.420 22.473 1.00 0.00 O ATOM 641 CB GLN A 47 25.441 31.555 23.011 1.00 0.00 C ATOM 642 CG GLN A 47 24.026 31.676 22.471 1.00 0.00 C ATOM 643 CD GLN A 47 23.263 32.906 22.953 1.00 0.00 C ATOM 644 OE1 GLN A 47 23.781 33.927 23.390 1.00 0.00 O ATOM 645 NE2 GLN A 47 21.958 32.884 22.853 1.00 0.00 N ATOM 0 H GLN A 47 27.523 29.273 23.252 1.00 0.00 H new ATOM 0 HA GLN A 47 25.718 30.216 21.326 1.00 0.00 H new ATOM 0 HB2 GLN A 47 25.406 31.247 24.056 1.00 0.00 H new ATOM 0 HB3 GLN A 47 25.926 32.531 22.982 1.00 0.00 H new ATOM 0 HG2 GLN A 47 24.068 31.695 21.382 1.00 0.00 H new ATOM 0 HG3 GLN A 47 23.466 30.784 22.753 1.00 0.00 H new ATOM 0 HE21 GLN A 47 21.488 32.053 22.494 1.00 0.00 H new ATOM 0 HE22 GLN A 47 21.411 33.698 23.134 1.00 0.00 H new