USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 242 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 CYS SG : rot -128:sc= 0.997 USER MOD Set 1.2: A 24 CYS SG : rot -130:sc= 1.56 USER MOD Set 1.3: A 36 HIS : no HD1:sc= 0.475 K(o=3.5,f=-11!) USER MOD Set 1.4: A 40 CYS SG : rot 92:sc= 0.496 USER MOD Single : A 22 SER OG : rot -39:sc= 0.126 USER MOD Single : A 23 GLN : amide:sc=-0.00401 X(o=-0.004,f=-0.47) USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -0.0683 X(o=-0.068,f=-0.49) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 243 N LEU A 18 26.518 1.711 20.572 1.00 0.00 N ATOM 244 CA LEU A 18 25.576 2.591 19.875 1.00 0.00 C ATOM 245 C LEU A 18 24.259 1.857 19.551 1.00 0.00 C ATOM 246 O LEU A 18 24.238 0.635 19.374 1.00 0.00 O ATOM 247 CB LEU A 18 26.221 3.117 18.573 1.00 0.00 C ATOM 248 CG LEU A 18 27.467 4.006 18.754 1.00 0.00 C ATOM 249 CD1 LEU A 18 28.118 4.290 17.401 1.00 0.00 C ATOM 250 CD2 LEU A 18 27.125 5.356 19.385 1.00 0.00 C ATOM 0 HA LEU A 18 25.341 3.429 20.532 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.494 2.262 17.954 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.471 3.683 18.021 1.00 0.00 H new ATOM 0 HG LEU A 18 28.142 3.458 19.411 1.00 0.00 H new ATOM 0 HD11 LEU A 18 28.997 4.919 17.545 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.417 3.350 16.936 1.00 0.00 H new ATOM 0 HD13 LEU A 18 27.406 4.804 16.755 1.00 0.00 H new ATOM 0 HD21 LEU A 18 28.034 5.948 19.493 1.00 0.00 H new ATOM 0 HD22 LEU A 18 26.419 5.888 18.747 1.00 0.00 H new ATOM 0 HD23 LEU A 18 26.678 5.196 20.366 1.00 0.00 H new ATOM 262 N ARG A 19 23.170 2.617 19.389 1.00 0.00 N ATOM 263 CA ARG A 19 21.858 2.113 18.950 1.00 0.00 C ATOM 264 C ARG A 19 21.455 2.769 17.628 1.00 0.00 C ATOM 265 O ARG A 19 21.594 3.983 17.472 1.00 0.00 O ATOM 266 CB ARG A 19 20.816 2.365 20.056 1.00 0.00 C ATOM 267 CG ARG A 19 19.593 1.435 19.992 1.00 0.00 C ATOM 268 CD ARG A 19 19.957 -0.019 20.328 1.00 0.00 C ATOM 269 NE ARG A 19 18.765 -0.811 20.690 1.00 0.00 N ATOM 270 CZ ARG A 19 18.735 -1.880 21.470 1.00 0.00 C ATOM 271 NH1 ARG A 19 19.821 -2.411 21.960 1.00 0.00 N1+ ATOM 272 NH2 ARG A 19 17.603 -2.440 21.782 1.00 0.00 N ATOM 0 H ARG A 19 23.173 3.622 19.563 1.00 0.00 H new ATOM 0 HA ARG A 19 21.914 1.039 18.775 1.00 0.00 H new ATOM 0 HB2 ARG A 19 21.297 2.248 21.027 1.00 0.00 H new ATOM 0 HB3 ARG A 19 20.476 3.399 19.991 1.00 0.00 H new ATOM 0 HG2 ARG A 19 18.832 1.788 20.688 1.00 0.00 H new ATOM 0 HG3 ARG A 19 19.157 1.478 18.994 1.00 0.00 H new ATOM 0 HD2 ARG A 19 20.452 -0.477 19.472 1.00 0.00 H new ATOM 0 HD3 ARG A 19 20.669 -0.034 21.154 1.00 0.00 H new ATOM 0 HE ARG A 19 17.874 -0.503 20.300 1.00 0.00 H new ATOM 0 HH11 ARG A 19 20.730 -2.002 21.745 1.00 0.00 H new ATOM 0 HH12 ARG A 19 19.761 -3.235 22.558 1.00 0.00 H new ATOM 0 HH21 ARG A 19 16.728 -2.056 21.425 1.00 0.00 H new ATOM 0 HH22 ARG A 19 17.590 -3.264 22.384 1.00 0.00 H new ATOM 286 N ARG A 20 20.963 1.954 16.691 1.00 0.00 N ATOM 287 CA ARG A 20 20.566 2.332 15.321 1.00 0.00 C ATOM 288 C ARG A 20 19.038 2.346 15.204 1.00 0.00 C ATOM 289 O ARG A 20 18.360 1.537 15.842 1.00 0.00 O ATOM 290 CB ARG A 20 21.189 1.324 14.330 1.00 0.00 C ATOM 291 CG ARG A 20 22.720 1.462 14.224 1.00 0.00 C ATOM 292 CD ARG A 20 23.418 0.182 13.749 1.00 0.00 C ATOM 293 NE ARG A 20 23.089 -0.161 12.351 1.00 0.00 N ATOM 294 CZ ARG A 20 23.262 -1.337 11.769 1.00 0.00 C ATOM 295 NH1 ARG A 20 23.724 -2.371 12.417 1.00 0.00 N1+ ATOM 296 NH2 ARG A 20 22.973 -1.500 10.512 1.00 0.00 N ATOM 0 H ARG A 20 20.821 0.960 16.871 1.00 0.00 H new ATOM 0 HA ARG A 20 20.927 3.333 15.087 1.00 0.00 H new ATOM 0 HB2 ARG A 20 20.941 0.310 14.645 1.00 0.00 H new ATOM 0 HB3 ARG A 20 20.746 1.469 13.345 1.00 0.00 H new ATOM 0 HG2 ARG A 20 22.957 2.273 13.535 1.00 0.00 H new ATOM 0 HG3 ARG A 20 23.120 1.744 15.198 1.00 0.00 H new ATOM 0 HD2 ARG A 20 24.497 0.304 13.845 1.00 0.00 H new ATOM 0 HD3 ARG A 20 23.132 -0.645 14.399 1.00 0.00 H new ATOM 0 HE ARG A 20 22.689 0.582 11.777 1.00 0.00 H new ATOM 0 HH11 ARG A 20 23.965 -2.288 13.405 1.00 0.00 H new ATOM 0 HH12 ARG A 20 23.844 -3.262 11.936 1.00 0.00 H new ATOM 0 HH21 ARG A 20 22.610 -0.718 9.967 1.00 0.00 H new ATOM 0 HH22 ARG A 20 23.109 -2.410 10.071 1.00 0.00 H new ATOM 310 N CYS A 21 18.509 3.238 14.367 1.00 0.00 N ATOM 311 CA CYS A 21 17.075 3.434 14.148 1.00 0.00 C ATOM 312 C CYS A 21 16.712 3.006 12.716 1.00 0.00 C ATOM 313 O CYS A 21 17.107 3.655 11.744 1.00 0.00 O ATOM 314 CB CYS A 21 16.748 4.903 14.462 1.00 0.00 C ATOM 315 SG CYS A 21 14.951 5.170 14.427 1.00 0.00 S ATOM 0 H CYS A 21 19.085 3.864 13.804 1.00 0.00 H new ATOM 0 HA CYS A 21 16.468 2.813 14.807 1.00 0.00 H new ATOM 0 HB2 CYS A 21 17.143 5.169 15.442 1.00 0.00 H new ATOM 0 HB3 CYS A 21 17.234 5.554 13.735 1.00 0.00 H new ATOM 0 HG CYS A 21 14.676 6.171 13.644 1.00 0.00 H new ATOM 320 N SER A 22 15.971 1.899 12.578 1.00 0.00 N ATOM 321 CA SER A 22 15.585 1.287 11.289 1.00 0.00 C ATOM 322 C SER A 22 14.686 2.176 10.401 1.00 0.00 C ATOM 323 O SER A 22 14.365 1.799 9.270 1.00 0.00 O ATOM 324 CB SER A 22 14.903 -0.065 11.553 1.00 0.00 C ATOM 325 OG SER A 22 14.891 -0.890 10.397 1.00 0.00 O ATOM 0 H SER A 22 15.610 1.385 13.382 1.00 0.00 H new ATOM 0 HA SER A 22 16.507 1.154 10.723 1.00 0.00 H new ATOM 0 HB2 SER A 22 15.422 -0.581 12.361 1.00 0.00 H new ATOM 0 HB3 SER A 22 13.880 0.105 11.888 1.00 0.00 H new ATOM 0 HG SER A 22 14.717 -0.340 9.605 1.00 0.00 H new ATOM 331 N GLN A 23 14.288 3.356 10.892 1.00 0.00 N ATOM 332 CA GLN A 23 13.422 4.325 10.210 1.00 0.00 C ATOM 333 C GLN A 23 14.072 5.722 10.049 1.00 0.00 C ATOM 334 O GLN A 23 13.514 6.569 9.345 1.00 0.00 O ATOM 335 CB GLN A 23 12.086 4.384 10.982 1.00 0.00 C ATOM 336 CG GLN A 23 10.867 4.721 10.112 1.00 0.00 C ATOM 337 CD GLN A 23 10.434 3.549 9.229 1.00 0.00 C ATOM 338 OE1 GLN A 23 11.005 3.268 8.183 1.00 0.00 O ATOM 339 NE2 GLN A 23 9.399 2.825 9.603 1.00 0.00 N ATOM 0 H GLN A 23 14.574 3.676 11.817 1.00 0.00 H new ATOM 0 HA GLN A 23 13.250 3.992 9.186 1.00 0.00 H new ATOM 0 HB2 GLN A 23 11.917 3.422 11.466 1.00 0.00 H new ATOM 0 HB3 GLN A 23 12.170 5.129 11.773 1.00 0.00 H new ATOM 0 HG2 GLN A 23 10.036 5.014 10.754 1.00 0.00 H new ATOM 0 HG3 GLN A 23 11.101 5.579 9.482 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.911 3.044 10.471 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.086 2.046 9.024 1.00 0.00 H new ATOM 348 N CYS A 24 15.262 5.945 10.635 1.00 0.00 N ATOM 349 CA CYS A 24 15.951 7.247 10.685 1.00 0.00 C ATOM 350 C CYS A 24 17.447 7.181 10.284 1.00 0.00 C ATOM 351 O CYS A 24 18.001 8.169 9.796 1.00 0.00 O ATOM 352 CB CYS A 24 15.832 7.836 12.104 1.00 0.00 C ATOM 353 SG CYS A 24 14.134 7.824 12.759 1.00 0.00 S ATOM 0 H CYS A 24 15.786 5.203 11.100 1.00 0.00 H new ATOM 0 HA CYS A 24 15.459 7.883 9.950 1.00 0.00 H new ATOM 0 HB2 CYS A 24 16.476 7.271 12.778 1.00 0.00 H new ATOM 0 HB3 CYS A 24 16.201 8.861 12.095 1.00 0.00 H new ATOM 0 HG CYS A 24 13.838 9.003 13.219 1.00 0.00 H new ATOM 358 N GLY A 25 18.114 6.041 10.495 1.00 0.00 N ATOM 359 CA GLY A 25 19.523 5.796 10.144 1.00 0.00 C ATOM 360 C GLY A 25 20.573 6.407 11.088 1.00 0.00 C ATOM 361 O GLY A 25 21.757 6.105 10.943 1.00 0.00 O ATOM 0 H GLY A 25 17.673 5.231 10.931 1.00 0.00 H new ATOM 0 HA2 GLY A 25 19.684 4.719 10.104 1.00 0.00 H new ATOM 0 HA3 GLY A 25 19.698 6.182 9.140 1.00 0.00 H new ATOM 365 N ILE A 26 20.170 7.251 12.045 1.00 0.00 N ATOM 366 CA ILE A 26 21.036 7.871 13.068 1.00 0.00 C ATOM 367 C ILE A 26 21.600 6.846 14.079 1.00 0.00 C ATOM 368 O ILE A 26 21.029 5.766 14.263 1.00 0.00 O ATOM 369 CB ILE A 26 20.260 9.027 13.747 1.00 0.00 C ATOM 370 CG1 ILE A 26 21.186 9.936 14.585 1.00 0.00 C ATOM 371 CG2 ILE A 26 19.069 8.506 14.576 1.00 0.00 C ATOM 372 CD1 ILE A 26 20.583 11.310 14.904 1.00 0.00 C ATOM 0 H ILE A 26 19.195 7.535 12.136 1.00 0.00 H new ATOM 0 HA ILE A 26 21.919 8.282 12.580 1.00 0.00 H new ATOM 0 HB ILE A 26 19.851 9.645 12.947 1.00 0.00 H new ATOM 0 HG12 ILE A 26 21.427 9.430 15.520 1.00 0.00 H new ATOM 0 HG13 ILE A 26 22.124 10.077 14.048 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.550 9.347 15.036 1.00 0.00 H new ATOM 0 HG22 ILE A 26 18.380 7.967 13.925 1.00 0.00 H new ATOM 0 HG23 ILE A 26 19.433 7.835 15.354 1.00 0.00 H new ATOM 0 HD11 ILE A 26 21.292 11.890 15.495 1.00 0.00 H new ATOM 0 HD12 ILE A 26 20.368 11.837 13.975 1.00 0.00 H new ATOM 0 HD13 ILE A 26 19.660 11.180 15.470 1.00 0.00 H new ATOM 384 N LEU A 27 22.705 7.196 14.754 1.00 0.00 N ATOM 385 CA LEU A 27 23.335 6.412 15.826 1.00 0.00 C ATOM 386 C LEU A 27 23.553 7.277 17.077 1.00 0.00 C ATOM 387 O LEU A 27 24.165 8.345 16.991 1.00 0.00 O ATOM 388 CB LEU A 27 24.686 5.820 15.375 1.00 0.00 C ATOM 389 CG LEU A 27 24.592 4.630 14.405 1.00 0.00 C ATOM 390 CD1 LEU A 27 24.461 5.056 12.943 1.00 0.00 C ATOM 391 CD2 LEU A 27 25.844 3.756 14.510 1.00 0.00 C ATOM 0 H LEU A 27 23.203 8.065 14.561 1.00 0.00 H new ATOM 0 HA LEU A 27 22.657 5.592 16.065 1.00 0.00 H new ATOM 0 HB2 LEU A 27 25.269 6.609 14.900 1.00 0.00 H new ATOM 0 HB3 LEU A 27 25.239 5.503 16.260 1.00 0.00 H new ATOM 0 HG LEU A 27 23.694 4.085 14.696 1.00 0.00 H new ATOM 0 HD11 LEU A 27 24.399 4.171 12.310 1.00 0.00 H new ATOM 0 HD12 LEU A 27 23.559 5.655 12.818 1.00 0.00 H new ATOM 0 HD13 LEU A 27 25.331 5.647 12.657 1.00 0.00 H new ATOM 0 HD21 LEU A 27 25.762 2.918 13.817 1.00 0.00 H new ATOM 0 HD22 LEU A 27 26.724 4.349 14.260 1.00 0.00 H new ATOM 0 HD23 LEU A 27 25.939 3.377 15.528 1.00 0.00 H new ATOM 403 N LEU A 28 23.091 6.794 18.236 1.00 0.00 N ATOM 404 CA LEU A 28 23.193 7.460 19.546 1.00 0.00 C ATOM 405 C LEU A 28 23.798 6.495 20.594 1.00 0.00 C ATOM 406 O LEU A 28 23.589 5.284 20.473 1.00 0.00 O ATOM 407 CB LEU A 28 21.796 7.915 20.039 1.00 0.00 C ATOM 408 CG LEU A 28 20.984 8.964 19.251 1.00 0.00 C ATOM 409 CD1 LEU A 28 21.806 10.175 18.820 1.00 0.00 C ATOM 410 CD2 LEU A 28 20.254 8.385 18.040 1.00 0.00 C ATOM 0 H LEU A 28 22.616 5.893 18.293 1.00 0.00 H new ATOM 0 HA LEU A 28 23.838 8.330 19.428 1.00 0.00 H new ATOM 0 HB2 LEU A 28 21.176 7.021 20.115 1.00 0.00 H new ATOM 0 HB3 LEU A 28 21.923 8.302 21.050 1.00 0.00 H new ATOM 0 HG LEU A 28 20.237 9.301 19.969 1.00 0.00 H new ATOM 0 HD11 LEU A 28 21.170 10.870 18.271 1.00 0.00 H new ATOM 0 HD12 LEU A 28 22.211 10.672 19.701 1.00 0.00 H new ATOM 0 HD13 LEU A 28 22.625 9.849 18.179 1.00 0.00 H new ATOM 0 HD21 LEU A 28 19.704 9.178 17.533 1.00 0.00 H new ATOM 0 HD22 LEU A 28 20.979 7.950 17.352 1.00 0.00 H new ATOM 0 HD23 LEU A 28 19.558 7.614 18.369 1.00 0.00 H new ATOM 422 N PRO A 29 24.512 6.986 21.631 1.00 0.00 N ATOM 423 CA PRO A 29 25.136 6.134 22.650 1.00 0.00 C ATOM 424 C PRO A 29 24.124 5.497 23.621 1.00 0.00 C ATOM 425 O PRO A 29 23.985 4.276 23.646 1.00 0.00 O ATOM 426 CB PRO A 29 26.159 7.033 23.359 1.00 0.00 C ATOM 427 CG PRO A 29 25.620 8.451 23.159 1.00 0.00 C ATOM 428 CD PRO A 29 24.920 8.374 21.804 1.00 0.00 C ATOM 0 HA PRO A 29 25.615 5.268 22.192 1.00 0.00 H new ATOM 0 HB2 PRO A 29 26.241 6.784 24.417 1.00 0.00 H new ATOM 0 HB3 PRO A 29 27.154 6.921 22.927 1.00 0.00 H new ATOM 0 HG2 PRO A 29 24.929 8.734 23.953 1.00 0.00 H new ATOM 0 HG3 PRO A 29 26.422 9.189 23.156 1.00 0.00 H new ATOM 0 HD2 PRO A 29 24.057 9.039 21.774 1.00 0.00 H new ATOM 0 HD3 PRO A 29 25.590 8.685 21.002 1.00 0.00 H new ATOM 436 N LEU A 30 23.415 6.315 24.411 1.00 0.00 N ATOM 437 CA LEU A 30 22.427 5.893 25.421 1.00 0.00 C ATOM 438 C LEU A 30 21.603 7.087 25.961 1.00 0.00 C ATOM 439 O LEU A 30 20.385 7.070 25.784 1.00 0.00 O ATOM 440 CB LEU A 30 23.134 5.081 26.539 1.00 0.00 C ATOM 441 CG LEU A 30 22.315 4.817 27.819 1.00 0.00 C ATOM 442 CD1 LEU A 30 21.054 3.995 27.551 1.00 0.00 C ATOM 443 CD2 LEU A 30 23.178 4.051 28.823 1.00 0.00 C ATOM 0 H LEU A 30 23.516 7.329 24.364 1.00 0.00 H new ATOM 0 HA LEU A 30 21.697 5.236 24.948 1.00 0.00 H new ATOM 0 HB2 LEU A 30 23.437 4.120 26.123 1.00 0.00 H new ATOM 0 HB3 LEU A 30 24.046 5.609 26.820 1.00 0.00 H new ATOM 0 HG LEU A 30 22.012 5.788 28.210 1.00 0.00 H new ATOM 0 HD11 LEU A 30 20.516 3.839 28.486 1.00 0.00 H new ATOM 0 HD12 LEU A 30 20.414 4.529 26.849 1.00 0.00 H new ATOM 0 HD13 LEU A 30 21.332 3.030 27.127 1.00 0.00 H new ATOM 0 HD21 LEU A 30 22.602 3.863 29.729 1.00 0.00 H new ATOM 0 HD22 LEU A 30 23.488 3.102 28.386 1.00 0.00 H new ATOM 0 HD23 LEU A 30 24.060 4.642 29.070 1.00 0.00 H new ATOM 455 N PRO A 31 22.193 8.146 26.564 1.00 0.00 N ATOM 456 CA PRO A 31 21.400 9.257 27.103 1.00 0.00 C ATOM 457 C PRO A 31 20.784 10.152 26.014 1.00 0.00 C ATOM 458 O PRO A 31 19.624 10.546 26.138 1.00 0.00 O ATOM 459 CB PRO A 31 22.341 10.025 28.040 1.00 0.00 C ATOM 460 CG PRO A 31 23.739 9.691 27.527 1.00 0.00 C ATOM 461 CD PRO A 31 23.586 8.275 26.979 1.00 0.00 C ATOM 0 HA PRO A 31 20.529 8.881 27.640 1.00 0.00 H new ATOM 0 HB2 PRO A 31 22.150 11.098 28.004 1.00 0.00 H new ATOM 0 HB3 PRO A 31 22.212 9.713 29.076 1.00 0.00 H new ATOM 0 HG2 PRO A 31 24.060 10.389 26.754 1.00 0.00 H new ATOM 0 HG3 PRO A 31 24.481 9.735 28.324 1.00 0.00 H new ATOM 0 HD2 PRO A 31 24.259 8.108 26.138 1.00 0.00 H new ATOM 0 HD3 PRO A 31 23.836 7.535 27.739 1.00 0.00 H new ATOM 469 N ILE A 32 21.504 10.427 24.914 1.00 0.00 N ATOM 470 CA ILE A 32 20.966 11.190 23.767 1.00 0.00 C ATOM 471 C ILE A 32 19.888 10.390 23.008 1.00 0.00 C ATOM 472 O ILE A 32 18.959 10.982 22.450 1.00 0.00 O ATOM 473 CB ILE A 32 22.096 11.692 22.829 1.00 0.00 C ATOM 474 CG1 ILE A 32 23.125 12.569 23.589 1.00 0.00 C ATOM 475 CG2 ILE A 32 21.529 12.539 21.674 1.00 0.00 C ATOM 476 CD1 ILE A 32 24.402 11.812 23.968 1.00 0.00 C ATOM 0 H ILE A 32 22.472 10.130 24.791 1.00 0.00 H new ATOM 0 HA ILE A 32 20.476 12.077 24.167 1.00 0.00 H new ATOM 0 HB ILE A 32 22.584 10.798 22.440 1.00 0.00 H new ATOM 0 HG12 ILE A 32 23.389 13.426 22.970 1.00 0.00 H new ATOM 0 HG13 ILE A 32 22.661 12.960 24.494 1.00 0.00 H new ATOM 0 HG21 ILE A 32 22.345 12.876 21.035 1.00 0.00 H new ATOM 0 HG22 ILE A 32 20.834 11.937 21.088 1.00 0.00 H new ATOM 0 HG23 ILE A 32 21.006 13.405 22.080 1.00 0.00 H new ATOM 0 HD11 ILE A 32 25.079 12.483 24.497 1.00 0.00 H new ATOM 0 HD12 ILE A 32 24.148 10.970 24.612 1.00 0.00 H new ATOM 0 HD13 ILE A 32 24.888 11.444 23.065 1.00 0.00 H new ATOM 488 N LEU A 33 19.936 9.049 23.046 1.00 0.00 N ATOM 489 CA LEU A 33 18.880 8.198 22.478 1.00 0.00 C ATOM 490 C LEU A 33 17.506 8.496 23.088 1.00 0.00 C ATOM 491 O LEU A 33 16.517 8.375 22.379 1.00 0.00 O ATOM 492 CB LEU A 33 19.228 6.703 22.638 1.00 0.00 C ATOM 493 CG LEU A 33 18.262 5.742 21.908 1.00 0.00 C ATOM 494 CD1 LEU A 33 18.353 5.830 20.384 1.00 0.00 C ATOM 495 CD2 LEU A 33 18.549 4.300 22.324 1.00 0.00 C ATOM 0 H LEU A 33 20.704 8.527 23.469 1.00 0.00 H new ATOM 0 HA LEU A 33 18.824 8.432 21.415 1.00 0.00 H new ATOM 0 HB2 LEU A 33 20.239 6.536 22.265 1.00 0.00 H new ATOM 0 HB3 LEU A 33 19.235 6.455 23.699 1.00 0.00 H new ATOM 0 HG LEU A 33 17.257 6.047 22.199 1.00 0.00 H new ATOM 0 HD11 LEU A 33 17.648 5.129 19.936 1.00 0.00 H new ATOM 0 HD12 LEU A 33 18.111 6.843 20.063 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.365 5.581 20.065 1.00 0.00 H new ATOM 0 HD21 LEU A 33 17.864 3.629 21.806 1.00 0.00 H new ATOM 0 HD22 LEU A 33 19.576 4.044 22.063 1.00 0.00 H new ATOM 0 HD23 LEU A 33 18.412 4.198 23.400 1.00 0.00 H new ATOM 507 N ASN A 34 17.418 8.928 24.351 1.00 0.00 N ATOM 508 CA ASN A 34 16.143 9.263 24.993 1.00 0.00 C ATOM 509 C ASN A 34 15.357 10.347 24.220 1.00 0.00 C ATOM 510 O ASN A 34 14.143 10.223 24.051 1.00 0.00 O ATOM 511 CB ASN A 34 16.426 9.674 26.451 1.00 0.00 C ATOM 512 CG ASN A 34 15.172 9.761 27.312 1.00 0.00 C ATOM 513 OD1 ASN A 34 14.204 9.032 27.139 1.00 0.00 O ATOM 514 ND2 ASN A 34 15.154 10.641 28.288 1.00 0.00 N ATOM 0 H ASN A 34 18.229 9.055 24.956 1.00 0.00 H new ATOM 0 HA ASN A 34 15.496 8.386 24.983 1.00 0.00 H new ATOM 0 HB2 ASN A 34 17.114 8.955 26.896 1.00 0.00 H new ATOM 0 HB3 ASN A 34 16.929 10.641 26.457 1.00 0.00 H new ATOM 0 HD21 ASN A 34 14.337 10.713 28.895 1.00 0.00 H new ATOM 0 HD22 ASN A 34 15.957 11.252 28.439 1.00 0.00 H new ATOM 521 N GLN A 35 16.049 11.365 23.686 1.00 0.00 N ATOM 522 CA GLN A 35 15.444 12.405 22.844 1.00 0.00 C ATOM 523 C GLN A 35 14.997 11.859 21.478 1.00 0.00 C ATOM 524 O GLN A 35 13.881 12.155 21.046 1.00 0.00 O ATOM 525 CB GLN A 35 16.424 13.580 22.670 1.00 0.00 C ATOM 526 CG GLN A 35 15.784 14.754 21.907 1.00 0.00 C ATOM 527 CD GLN A 35 16.733 15.941 21.770 1.00 0.00 C ATOM 528 OE1 GLN A 35 16.640 16.939 22.473 1.00 0.00 O ATOM 529 NE2 GLN A 35 17.683 15.888 20.857 1.00 0.00 N ATOM 0 H GLN A 35 17.051 11.489 23.828 1.00 0.00 H new ATOM 0 HA GLN A 35 14.547 12.761 23.351 1.00 0.00 H new ATOM 0 HB2 GLN A 35 16.757 13.923 23.650 1.00 0.00 H new ATOM 0 HB3 GLN A 35 17.309 13.238 22.134 1.00 0.00 H new ATOM 0 HG2 GLN A 35 15.481 14.418 20.916 1.00 0.00 H new ATOM 0 HG3 GLN A 35 14.880 15.072 22.426 1.00 0.00 H new ATOM 0 HE21 GLN A 35 17.774 15.064 20.263 1.00 0.00 H new ATOM 0 HE22 GLN A 35 18.327 16.671 20.745 1.00 0.00 H new ATOM 538 N HIS A 36 15.826 11.047 20.802 1.00 0.00 N ATOM 539 CA HIS A 36 15.399 10.412 19.550 1.00 0.00 C ATOM 540 C HIS A 36 14.205 9.485 19.791 1.00 0.00 C ATOM 541 O HIS A 36 13.225 9.568 19.066 1.00 0.00 O ATOM 542 CB HIS A 36 16.536 9.650 18.849 1.00 0.00 C ATOM 543 CG HIS A 36 16.130 9.217 17.453 1.00 0.00 C ATOM 544 ND1 HIS A 36 16.130 10.025 16.342 1.00 0.00 N ATOM 545 CD2 HIS A 36 15.587 8.015 17.066 1.00 0.00 C ATOM 546 CE1 HIS A 36 15.609 9.339 15.314 1.00 0.00 C ATOM 547 NE2 HIS A 36 15.241 8.093 15.697 1.00 0.00 N ATOM 0 H HIS A 36 16.776 10.819 21.095 1.00 0.00 H new ATOM 0 HA HIS A 36 15.097 11.218 18.881 1.00 0.00 H new ATOM 0 HB2 HIS A 36 17.421 10.284 18.793 1.00 0.00 H new ATOM 0 HB3 HIS A 36 16.808 8.775 19.439 1.00 0.00 H new ATOM 0 HD2 HIS A 36 15.448 7.153 17.702 1.00 0.00 H new ATOM 0 HE1 HIS A 36 15.498 9.729 14.313 1.00 0.00 H new ATOM 0 HE2 HIS A 36 14.809 7.369 15.123 1.00 0.00 H new ATOM 555 N GLN A 37 14.251 8.652 20.832 1.00 0.00 N ATOM 556 CA GLN A 37 13.225 7.668 21.163 1.00 0.00 C ATOM 557 C GLN A 37 11.848 8.318 21.322 1.00 0.00 C ATOM 558 O GLN A 37 10.921 7.903 20.634 1.00 0.00 O ATOM 559 CB GLN A 37 13.659 6.894 22.421 1.00 0.00 C ATOM 560 CG GLN A 37 12.760 5.698 22.780 1.00 0.00 C ATOM 561 CD GLN A 37 12.674 4.628 21.688 1.00 0.00 C ATOM 562 OE1 GLN A 37 11.605 4.181 21.300 1.00 0.00 O ATOM 563 NE2 GLN A 37 13.783 4.164 21.148 1.00 0.00 N ATOM 0 H GLN A 37 15.031 8.646 21.489 1.00 0.00 H new ATOM 0 HA GLN A 37 13.124 6.961 20.340 1.00 0.00 H new ATOM 0 HB2 GLN A 37 14.678 6.535 22.277 1.00 0.00 H new ATOM 0 HB3 GLN A 37 13.680 7.582 23.266 1.00 0.00 H new ATOM 0 HG2 GLN A 37 13.134 5.238 23.695 1.00 0.00 H new ATOM 0 HG3 GLN A 37 11.756 6.064 22.994 1.00 0.00 H new ATOM 0 HE21 GLN A 37 14.688 4.521 21.455 1.00 0.00 H new ATOM 0 HE22 GLN A 37 13.736 3.448 20.423 1.00 0.00 H new ATOM 572 N GLU A 38 11.701 9.364 22.145 1.00 0.00 N ATOM 573 CA GLU A 38 10.401 10.038 22.300 1.00 0.00 C ATOM 574 C GLU A 38 9.896 10.694 20.999 1.00 0.00 C ATOM 575 O GLU A 38 8.706 10.603 20.693 1.00 0.00 O ATOM 576 CB GLU A 38 10.400 11.024 23.485 1.00 0.00 C ATOM 577 CG GLU A 38 11.298 12.258 23.326 1.00 0.00 C ATOM 578 CD GLU A 38 11.170 13.200 24.538 1.00 0.00 C ATOM 579 OE1 GLU A 38 11.730 12.901 25.621 1.00 0.00 O1- ATOM 580 OE2 GLU A 38 10.507 14.262 24.416 1.00 0.00 O ATOM 0 H GLU A 38 12.454 9.760 22.708 1.00 0.00 H new ATOM 0 HA GLU A 38 9.683 9.252 22.533 1.00 0.00 H new ATOM 0 HB2 GLU A 38 9.377 11.361 23.652 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.709 10.486 24.381 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.336 11.944 23.214 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.027 12.793 22.416 1.00 0.00 H new ATOM 587 N LYS A 39 10.784 11.307 20.201 1.00 0.00 N ATOM 588 CA LYS A 39 10.419 12.013 18.960 1.00 0.00 C ATOM 589 C LYS A 39 10.058 11.037 17.832 1.00 0.00 C ATOM 590 O LYS A 39 9.016 11.191 17.197 1.00 0.00 O ATOM 591 CB LYS A 39 11.574 12.966 18.593 1.00 0.00 C ATOM 592 CG LYS A 39 11.186 14.133 17.665 1.00 0.00 C ATOM 593 CD LYS A 39 11.072 13.829 16.162 1.00 0.00 C ATOM 594 CE LYS A 39 12.403 13.336 15.574 1.00 0.00 C ATOM 595 NZ LYS A 39 12.377 13.336 14.088 1.00 0.00 N1+ ATOM 0 H LYS A 39 11.784 11.328 20.399 1.00 0.00 H new ATOM 0 HA LYS A 39 9.515 12.603 19.115 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.992 13.376 19.512 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.364 12.388 18.114 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.228 14.529 18.003 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.922 14.926 17.794 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.303 13.074 16.002 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.752 14.727 15.633 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.215 13.973 15.924 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.610 12.329 15.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.291 12.998 13.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.618 12.708 13.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.204 14.302 13.744 1.00 0.00 H new ATOM 609 N CYS A 40 10.882 10.010 17.630 1.00 0.00 N ATOM 610 CA CYS A 40 10.703 8.914 16.676 1.00 0.00 C ATOM 611 C CYS A 40 9.414 8.120 16.990 1.00 0.00 C ATOM 612 O CYS A 40 8.588 7.912 16.097 1.00 0.00 O ATOM 613 CB CYS A 40 11.997 8.073 16.740 1.00 0.00 C ATOM 614 SG CYS A 40 12.259 6.985 15.313 1.00 0.00 S ATOM 0 H CYS A 40 11.747 9.914 18.161 1.00 0.00 H new ATOM 0 HA CYS A 40 10.559 9.267 15.655 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.849 8.747 16.828 1.00 0.00 H new ATOM 0 HB3 CYS A 40 11.976 7.466 17.645 1.00 0.00 H new ATOM 0 HG CYS A 40 12.970 7.606 14.419 1.00 0.00 H new ATOM 619 N ARG A 41 9.167 7.787 18.272 1.00 0.00 N ATOM 620 CA ARG A 41 7.898 7.202 18.755 1.00 0.00 C ATOM 621 C ARG A 41 6.695 8.087 18.443 1.00 0.00 C ATOM 622 O ARG A 41 5.724 7.598 17.869 1.00 0.00 O ATOM 623 CB ARG A 41 7.957 6.945 20.274 1.00 0.00 C ATOM 624 CG ARG A 41 8.785 5.707 20.662 1.00 0.00 C ATOM 625 CD ARG A 41 7.982 4.402 20.592 1.00 0.00 C ATOM 626 NE ARG A 41 6.938 4.353 21.638 1.00 0.00 N ATOM 627 CZ ARG A 41 5.930 3.503 21.721 1.00 0.00 C ATOM 628 NH1 ARG A 41 5.757 2.546 20.853 1.00 0.00 N1+ ATOM 629 NH2 ARG A 41 5.068 3.601 22.693 1.00 0.00 N ATOM 0 H ARG A 41 9.854 7.919 19.014 1.00 0.00 H new ATOM 0 HA ARG A 41 7.772 6.258 18.225 1.00 0.00 H new ATOM 0 HB2 ARG A 41 8.379 7.822 20.765 1.00 0.00 H new ATOM 0 HB3 ARG A 41 6.942 6.825 20.653 1.00 0.00 H new ATOM 0 HG2 ARG A 41 9.648 5.632 20.000 1.00 0.00 H new ATOM 0 HG3 ARG A 41 9.170 5.837 21.674 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.519 4.310 19.609 1.00 0.00 H new ATOM 0 HD3 ARG A 41 8.655 3.552 20.708 1.00 0.00 H new ATOM 0 HE ARG A 41 7.003 5.053 22.377 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.412 2.435 20.079 1.00 0.00 H new ATOM 0 HH12 ARG A 41 4.967 1.908 20.948 1.00 0.00 H new ATOM 0 HH21 ARG A 41 5.170 4.336 23.393 1.00 0.00 H new ATOM 0 HH22 ARG A 41 4.291 2.943 22.754 1.00 0.00 H new ATOM 643 N TRP A 42 6.742 9.373 18.798 1.00 0.00 N ATOM 644 CA TRP A 42 5.622 10.297 18.584 1.00 0.00 C ATOM 645 C TRP A 42 5.295 10.464 17.094 1.00 0.00 C ATOM 646 O TRP A 42 4.133 10.360 16.700 1.00 0.00 O ATOM 647 CB TRP A 42 5.926 11.646 19.252 1.00 0.00 C ATOM 648 CG TRP A 42 4.742 12.548 19.419 1.00 0.00 C ATOM 649 CD1 TRP A 42 3.999 12.648 20.545 1.00 0.00 C ATOM 650 CD2 TRP A 42 4.137 13.473 18.458 1.00 0.00 C ATOM 651 NE1 TRP A 42 2.981 13.561 20.353 1.00 0.00 N ATOM 652 CE2 TRP A 42 3.013 14.096 19.084 1.00 0.00 C ATOM 653 CE3 TRP A 42 4.418 13.852 17.125 1.00 0.00 C ATOM 654 CZ2 TRP A 42 2.207 15.035 18.423 1.00 0.00 C ATOM 655 CZ3 TRP A 42 3.613 14.793 16.452 1.00 0.00 C ATOM 656 CH2 TRP A 42 2.510 15.383 17.096 1.00 0.00 C ATOM 0 H TRP A 42 7.554 9.804 19.241 1.00 0.00 H new ATOM 0 HA TRP A 42 4.732 9.872 19.048 1.00 0.00 H new ATOM 0 HB2 TRP A 42 6.363 11.459 20.233 1.00 0.00 H new ATOM 0 HB3 TRP A 42 6.680 12.166 18.661 1.00 0.00 H new ATOM 0 HD1 TRP A 42 4.175 12.097 21.457 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.291 13.808 21.062 1.00 0.00 H new ATOM 0 HE3 TRP A 42 5.263 13.414 16.615 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 1.365 15.484 18.928 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 3.845 15.064 15.433 1.00 0.00 H new ATOM 0 HH2 TRP A 42 1.898 16.102 16.572 1.00 0.00 H new ATOM 667 N LEU A 43 6.316 10.639 16.248 1.00 0.00 N ATOM 668 CA LEU A 43 6.160 10.776 14.800 1.00 0.00 C ATOM 669 C LEU A 43 5.618 9.492 14.143 1.00 0.00 C ATOM 670 O LEU A 43 4.691 9.567 13.334 1.00 0.00 O ATOM 671 CB LEU A 43 7.518 11.199 14.208 1.00 0.00 C ATOM 672 CG LEU A 43 7.476 11.595 12.723 1.00 0.00 C ATOM 673 CD1 LEU A 43 6.606 12.832 12.474 1.00 0.00 C ATOM 674 CD2 LEU A 43 8.887 11.920 12.237 1.00 0.00 C ATOM 0 H LEU A 43 7.287 10.690 16.557 1.00 0.00 H new ATOM 0 HA LEU A 43 5.413 11.542 14.590 1.00 0.00 H new ATOM 0 HB2 LEU A 43 7.904 12.040 14.784 1.00 0.00 H new ATOM 0 HB3 LEU A 43 8.224 10.378 14.331 1.00 0.00 H new ATOM 0 HG LEU A 43 7.050 10.749 12.184 1.00 0.00 H new ATOM 0 HD11 LEU A 43 6.609 13.071 11.410 1.00 0.00 H new ATOM 0 HD12 LEU A 43 5.585 12.630 12.798 1.00 0.00 H new ATOM 0 HD13 LEU A 43 7.004 13.676 13.037 1.00 0.00 H new ATOM 0 HD21 LEU A 43 8.854 12.200 11.184 1.00 0.00 H new ATOM 0 HD22 LEU A 43 9.291 12.747 12.820 1.00 0.00 H new ATOM 0 HD23 LEU A 43 9.525 11.044 12.359 1.00 0.00 H new ATOM 686 N ALA A 44 6.143 8.318 14.515 1.00 0.00 N ATOM 687 CA ALA A 44 5.671 7.021 14.022 1.00 0.00 C ATOM 688 C ALA A 44 4.256 6.671 14.521 1.00 0.00 C ATOM 689 O ALA A 44 3.476 6.082 13.774 1.00 0.00 O ATOM 690 CB ALA A 44 6.683 5.941 14.425 1.00 0.00 C ATOM 0 H ALA A 44 6.917 8.243 15.175 1.00 0.00 H new ATOM 0 HA ALA A 44 5.596 7.075 12.936 1.00 0.00 H new ATOM 0 HB1 ALA A 44 6.343 4.971 14.064 1.00 0.00 H new ATOM 0 HB2 ALA A 44 7.654 6.171 13.987 1.00 0.00 H new ATOM 0 HB3 ALA A 44 6.772 5.913 15.511 1.00 0.00 H new ATOM 696 N SER A 45 3.892 7.071 15.744 1.00 0.00 N ATOM 697 CA SER A 45 2.525 6.951 16.278 1.00 0.00 C ATOM 698 C SER A 45 1.535 7.863 15.535 1.00 0.00 C ATOM 699 O SER A 45 0.427 7.447 15.185 1.00 0.00 O ATOM 700 CB SER A 45 2.535 7.281 17.777 1.00 0.00 C ATOM 701 OG SER A 45 1.256 7.064 18.351 1.00 0.00 O ATOM 0 H SER A 45 4.546 7.494 16.403 1.00 0.00 H new ATOM 0 HA SER A 45 2.189 5.925 16.127 1.00 0.00 H new ATOM 0 HB2 SER A 45 3.276 6.663 18.285 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.832 8.319 17.923 1.00 0.00 H new ATOM 0 HG SER A 45 1.286 7.279 19.307 1.00 0.00 H new ATOM 707 N SER A 46 1.952 9.097 15.237 1.00 0.00 N ATOM 708 CA SER A 46 1.175 10.086 14.478 1.00 0.00 C ATOM 709 C SER A 46 1.019 9.741 12.983 1.00 0.00 C ATOM 710 O SER A 46 0.044 10.158 12.351 1.00 0.00 O ATOM 711 CB SER A 46 1.844 11.456 14.646 1.00 0.00 C ATOM 712 OG SER A 46 1.032 12.475 14.088 1.00 0.00 O ATOM 0 H SER A 46 2.866 9.447 15.525 1.00 0.00 H new ATOM 0 HA SER A 46 0.162 10.090 14.880 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.015 11.657 15.704 1.00 0.00 H new ATOM 0 HB3 SER A 46 2.820 11.453 14.160 1.00 0.00 H new ATOM 0 HG SER A 46 1.471 13.343 14.204 1.00 0.00 H new