USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 246 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 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-2!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -2.8 K(o=-2.8,f=-3.9!) USER MOD Single : A 31 ASN : amide:sc= -0.185 X(o=-0.18,f=-0.047) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.358 X(o=-0.36,f=-0.14) USER MOD Single : A 37 CYS SG : rot 51:sc= -0.245 USER MOD Single : A 39 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00746) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 223 N LYS A 17 7.694 -3.215 -6.470 1.00 0.00 N ATOM 224 CA LYS A 17 6.310 -3.585 -6.747 1.00 0.00 C ATOM 225 C LYS A 17 5.850 -4.700 -5.813 1.00 0.00 C ATOM 226 O LYS A 17 4.806 -4.592 -5.171 1.00 0.00 O ATOM 227 CB LYS A 17 6.162 -4.024 -8.204 1.00 0.00 C ATOM 228 CG LYS A 17 5.452 -3.001 -9.078 1.00 0.00 C ATOM 229 CD LYS A 17 4.645 -3.670 -10.178 1.00 0.00 C ATOM 230 CE LYS A 17 5.311 -3.510 -11.536 1.00 0.00 C ATOM 231 NZ LYS A 17 6.081 -4.725 -11.923 1.00 0.00 N ATOM 0 HA LYS A 17 5.681 -2.711 -6.575 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.151 -4.220 -8.618 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.611 -4.964 -8.238 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.792 -2.390 -8.462 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.186 -2.329 -9.522 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.529 -4.730 -9.952 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.644 -3.239 -10.210 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.552 -3.305 -12.291 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.979 -2.649 -11.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.520 -4.576 -12.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.822 -4.906 -11.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.440 -5.542 -11.969 1.00 0.00 H new ATOM 245 N VAL A 18 6.634 -5.771 -5.745 1.00 0.00 N ATOM 246 CA VAL A 18 6.306 -6.904 -4.889 1.00 0.00 C ATOM 247 C VAL A 18 6.232 -6.480 -3.428 1.00 0.00 C ATOM 248 O VAL A 18 5.370 -6.941 -2.679 1.00 0.00 O ATOM 249 CB VAL A 18 7.341 -8.036 -5.033 1.00 0.00 C ATOM 250 CG1 VAL A 18 6.908 -9.264 -4.245 1.00 0.00 C ATOM 251 CG2 VAL A 18 7.552 -8.383 -6.499 1.00 0.00 C ATOM 0 H VAL A 18 7.501 -5.878 -6.272 1.00 0.00 H new ATOM 0 HA VAL A 18 5.331 -7.273 -5.209 1.00 0.00 H new ATOM 0 HB VAL A 18 8.289 -7.688 -4.624 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.653 -10.051 -4.360 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.814 -9.005 -3.190 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.947 -9.616 -4.619 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.286 -9.184 -6.581 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.608 -8.710 -6.935 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.913 -7.504 -7.033 1.00 0.00 H new ATOM 261 N ALA A 19 7.139 -5.595 -3.029 1.00 0.00 N ATOM 262 CA ALA A 19 7.175 -5.102 -1.658 1.00 0.00 C ATOM 263 C ALA A 19 5.940 -4.261 -1.345 1.00 0.00 C ATOM 264 O ALA A 19 5.548 -4.120 -0.185 1.00 0.00 O ATOM 265 CB ALA A 19 8.441 -4.293 -1.422 1.00 0.00 C ATOM 0 H ALA A 19 7.859 -5.204 -3.636 1.00 0.00 H new ATOM 0 HA ALA A 19 7.176 -5.962 -0.988 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.455 -3.931 -0.394 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.313 -4.923 -1.597 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.463 -3.445 -2.106 1.00 0.00 H new ATOM 271 N GLN A 20 5.314 -3.724 -2.389 1.00 0.00 N ATOM 272 CA GLN A 20 4.120 -2.920 -2.227 1.00 0.00 C ATOM 273 C GLN A 20 2.900 -3.811 -2.334 1.00 0.00 C ATOM 274 O GLN A 20 1.835 -3.493 -1.807 1.00 0.00 O ATOM 275 CB GLN A 20 4.065 -1.817 -3.284 1.00 0.00 C ATOM 276 CG GLN A 20 2.883 -0.875 -3.121 1.00 0.00 C ATOM 277 CD GLN A 20 1.855 -1.030 -4.224 1.00 0.00 C ATOM 278 OE1 GLN A 20 1.419 -2.140 -4.532 1.00 0.00 O ATOM 279 NE2 GLN A 20 1.460 0.085 -4.827 1.00 0.00 N ATOM 0 H GLN A 20 5.620 -3.835 -3.356 1.00 0.00 H new ATOM 0 HA GLN A 20 4.139 -2.446 -1.246 1.00 0.00 H new ATOM 0 HB2 GLN A 20 4.988 -1.239 -3.242 1.00 0.00 H new ATOM 0 HB3 GLN A 20 4.020 -2.275 -4.272 1.00 0.00 H new ATOM 0 HG2 GLN A 20 2.407 -1.059 -2.158 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.243 0.154 -3.107 1.00 0.00 H new ATOM 0 HE21 GLN A 20 1.847 0.984 -4.541 1.00 0.00 H new ATOM 0 HE22 GLN A 20 0.770 0.042 -5.577 1.00 0.00 H new ATOM 288 N GLY A 21 3.070 -4.940 -3.016 1.00 0.00 N ATOM 289 CA GLY A 21 1.982 -5.868 -3.171 1.00 0.00 C ATOM 290 C GLY A 21 1.633 -6.538 -1.863 1.00 0.00 C ATOM 291 O GLY A 21 0.468 -6.819 -1.577 1.00 0.00 O ATOM 0 H GLY A 21 3.944 -5.222 -3.461 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.108 -5.344 -3.557 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.251 -6.625 -3.908 1.00 0.00 H new ATOM 295 N LEU A 22 2.660 -6.775 -1.064 1.00 0.00 N ATOM 296 CA LEU A 22 2.495 -7.401 0.239 1.00 0.00 C ATOM 297 C LEU A 22 2.136 -6.353 1.285 1.00 0.00 C ATOM 298 O LEU A 22 1.274 -6.580 2.133 1.00 0.00 O ATOM 299 CB LEU A 22 3.776 -8.132 0.647 1.00 0.00 C ATOM 300 CG LEU A 22 5.020 -7.248 0.753 1.00 0.00 C ATOM 301 CD1 LEU A 22 5.181 -6.723 2.172 1.00 0.00 C ATOM 302 CD2 LEU A 22 6.259 -8.018 0.324 1.00 0.00 C ATOM 0 H LEU A 22 3.625 -6.541 -1.297 1.00 0.00 H new ATOM 0 HA LEU A 22 1.685 -8.127 0.174 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.609 -8.616 1.610 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.971 -8.923 -0.077 1.00 0.00 H new ATOM 0 HG LEU A 22 4.896 -6.397 0.084 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.071 -6.096 2.229 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.305 -6.135 2.444 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.283 -7.562 2.861 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.134 -7.374 0.406 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.388 -8.888 0.968 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.144 -8.345 -0.709 1.00 0.00 H new ATOM 314 N CYS A 23 2.798 -5.201 1.213 1.00 0.00 N ATOM 315 CA CYS A 23 2.536 -4.118 2.151 1.00 0.00 C ATOM 316 C CYS A 23 1.106 -3.607 1.997 1.00 0.00 C ATOM 317 O CYS A 23 0.458 -3.237 2.977 1.00 0.00 O ATOM 318 CB CYS A 23 3.529 -2.973 1.932 1.00 0.00 C ATOM 319 SG CYS A 23 4.943 -2.983 3.082 1.00 0.00 S ATOM 0 H CYS A 23 3.516 -4.996 0.518 1.00 0.00 H new ATOM 0 HA CYS A 23 2.660 -4.504 3.163 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.905 -3.023 0.910 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.001 -2.025 2.031 1.00 0.00 H new ATOM 324 N ILE A 24 0.620 -3.590 0.758 1.00 0.00 N ATOM 325 CA ILE A 24 -0.732 -3.124 0.474 1.00 0.00 C ATOM 326 C ILE A 24 -1.775 -4.149 0.909 1.00 0.00 C ATOM 327 O ILE A 24 -2.773 -3.800 1.536 1.00 0.00 O ATOM 328 CB ILE A 24 -0.924 -2.809 -1.025 1.00 0.00 C ATOM 329 CG1 ILE A 24 -2.277 -2.138 -1.260 1.00 0.00 C ATOM 330 CG2 ILE A 24 -0.806 -4.076 -1.860 1.00 0.00 C ATOM 331 CD1 ILE A 24 -2.458 -0.853 -0.481 1.00 0.00 C ATOM 0 H ILE A 24 1.143 -3.894 -0.064 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.871 -2.207 1.046 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.137 -2.121 -1.334 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.389 -1.927 -2.324 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.071 -2.834 -0.987 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -0.944 -3.832 -2.913 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.181 -4.516 -1.716 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.570 -4.789 -1.549 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.440 -0.432 -0.697 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.378 -1.060 0.586 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -1.686 -0.140 -0.771 1.00 0.00 H new ATOM 343 N SER A 25 -1.544 -5.413 0.568 1.00 0.00 N ATOM 344 CA SER A 25 -2.472 -6.480 0.925 1.00 0.00 C ATOM 345 C SER A 25 -2.523 -6.680 2.437 1.00 0.00 C ATOM 346 O SER A 25 -3.599 -6.697 3.036 1.00 0.00 O ATOM 347 CB SER A 25 -2.067 -7.787 0.240 1.00 0.00 C ATOM 348 OG SER A 25 -2.847 -8.873 0.709 1.00 0.00 O ATOM 0 H SER A 25 -0.724 -5.723 0.046 1.00 0.00 H new ATOM 0 HA SER A 25 -3.465 -6.190 0.583 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.188 -7.688 -0.839 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.012 -7.986 0.426 1.00 0.00 H new ATOM 0 HG SER A 25 -2.569 -9.696 0.254 1.00 0.00 H new ATOM 354 N SER A 26 -1.352 -6.835 3.046 1.00 0.00 N ATOM 355 CA SER A 26 -1.258 -7.040 4.487 1.00 0.00 C ATOM 356 C SER A 26 -1.917 -5.895 5.254 1.00 0.00 C ATOM 357 O SER A 26 -2.588 -6.119 6.262 1.00 0.00 O ATOM 358 CB SER A 26 0.206 -7.171 4.908 1.00 0.00 C ATOM 359 OG SER A 26 0.681 -8.490 4.699 1.00 0.00 O ATOM 0 H SER A 26 -0.454 -6.823 2.563 1.00 0.00 H new ATOM 0 HA SER A 26 -1.787 -7.962 4.728 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.815 -6.468 4.340 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.310 -6.906 5.960 1.00 0.00 H new ATOM 0 HG SER A 26 1.620 -8.547 4.974 1.00 0.00 H new ATOM 365 N CYS A 27 -1.718 -4.671 4.777 1.00 0.00 N ATOM 366 CA CYS A 27 -2.290 -3.498 5.429 1.00 0.00 C ATOM 367 C CYS A 27 -3.728 -3.244 4.974 1.00 0.00 C ATOM 368 O CYS A 27 -4.433 -2.423 5.559 1.00 0.00 O ATOM 369 CB CYS A 27 -1.427 -2.267 5.152 1.00 0.00 C ATOM 370 SG CYS A 27 0.150 -2.250 6.065 1.00 0.00 S ATOM 0 H CYS A 27 -1.167 -4.465 3.944 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.309 -3.692 6.501 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.218 -2.215 4.084 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.994 -1.372 5.409 1.00 0.00 H new ATOM 375 N LYS A 28 -4.161 -3.951 3.934 1.00 0.00 N ATOM 376 CA LYS A 28 -5.517 -3.792 3.418 1.00 0.00 C ATOM 377 C LYS A 28 -6.502 -4.639 4.219 1.00 0.00 C ATOM 378 O LYS A 28 -7.683 -4.307 4.316 1.00 0.00 O ATOM 379 CB LYS A 28 -5.574 -4.180 1.937 1.00 0.00 C ATOM 380 CG LYS A 28 -6.975 -4.127 1.345 1.00 0.00 C ATOM 381 CD LYS A 28 -6.945 -3.726 -0.121 1.00 0.00 C ATOM 382 CE LYS A 28 -8.137 -4.288 -0.877 1.00 0.00 C ATOM 383 NZ LYS A 28 -8.698 -3.304 -1.842 1.00 0.00 N ATOM 0 H LYS A 28 -3.595 -4.637 3.434 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.799 -2.744 3.519 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.924 -3.513 1.370 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.177 -5.188 1.819 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.451 -5.102 1.447 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.581 -3.416 1.906 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.941 -2.639 -0.202 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.022 -4.083 -0.578 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.836 -5.189 -1.411 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.911 -4.582 -0.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -9.509 -3.727 -2.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.009 -2.454 -1.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.968 -3.042 -2.535 1.00 0.00 H new ATOM 397 N PHE A 29 -6.009 -5.734 4.791 1.00 0.00 N ATOM 398 CA PHE A 29 -6.846 -6.628 5.583 1.00 0.00 C ATOM 399 C PHE A 29 -7.573 -5.867 6.691 1.00 0.00 C ATOM 400 O PHE A 29 -8.644 -6.278 7.139 1.00 0.00 O ATOM 401 CB PHE A 29 -5.999 -7.745 6.193 1.00 0.00 C ATOM 402 CG PHE A 29 -5.903 -8.969 5.327 1.00 0.00 C ATOM 403 CD1 PHE A 29 -7.046 -9.565 4.817 1.00 0.00 C ATOM 404 CD2 PHE A 29 -4.669 -9.523 5.022 1.00 0.00 C ATOM 405 CE1 PHE A 29 -6.960 -10.690 4.020 1.00 0.00 C ATOM 406 CE2 PHE A 29 -4.578 -10.649 4.225 1.00 0.00 C ATOM 407 CZ PHE A 29 -5.724 -11.232 3.724 1.00 0.00 C ATOM 0 H PHE A 29 -5.033 -6.023 4.720 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.592 -7.063 4.918 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.995 -7.365 6.384 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -6.422 -8.025 7.158 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -8.014 -9.145 5.045 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.769 -9.070 5.411 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -7.858 -11.145 3.629 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.611 -11.072 3.995 1.00 0.00 H new ATOM 0 HZ PHE A 29 -5.655 -12.111 3.101 1.00 0.00 H new ATOM 417 N GLN A 30 -6.985 -4.758 7.130 1.00 0.00 N ATOM 418 CA GLN A 30 -7.580 -3.945 8.187 1.00 0.00 C ATOM 419 C GLN A 30 -8.565 -2.923 7.620 1.00 0.00 C ATOM 420 O GLN A 30 -9.357 -2.339 8.360 1.00 0.00 O ATOM 421 CB GLN A 30 -6.488 -3.232 8.990 1.00 0.00 C ATOM 422 CG GLN A 30 -5.718 -2.191 8.192 1.00 0.00 C ATOM 423 CD GLN A 30 -4.215 -2.375 8.290 1.00 0.00 C ATOM 424 OE1 GLN A 30 -3.710 -3.495 8.227 1.00 0.00 O ATOM 425 NE2 GLN A 30 -3.493 -1.271 8.447 1.00 0.00 N ATOM 0 H GLN A 30 -6.099 -4.402 6.771 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.131 -4.614 8.848 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.943 -2.749 9.855 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.787 -3.975 9.371 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.019 -2.245 7.146 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.983 -1.196 8.549 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.954 -0.362 8.494 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.477 -1.332 8.520 1.00 0.00 H new ATOM 434 N ASN A 31 -8.513 -2.709 6.307 1.00 0.00 N ATOM 435 CA ASN A 31 -9.405 -1.755 5.655 1.00 0.00 C ATOM 436 C ASN A 31 -9.238 -0.358 6.247 1.00 0.00 C ATOM 437 O ASN A 31 -10.160 0.456 6.211 1.00 0.00 O ATOM 438 CB ASN A 31 -10.859 -2.210 5.791 1.00 0.00 C ATOM 439 CG ASN A 31 -11.752 -1.622 4.717 1.00 0.00 C ATOM 440 OD1 ASN A 31 -12.746 -0.959 5.014 1.00 0.00 O ATOM 441 ND2 ASN A 31 -11.402 -1.864 3.459 1.00 0.00 N ATOM 0 H ASN A 31 -7.865 -3.182 5.677 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.142 -1.714 4.598 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.903 -3.298 5.740 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -11.237 -1.921 6.772 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -11.965 -1.495 2.693 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -10.570 -2.419 3.259 1.00 0.00 H new ATOM 448 N CYS A 32 -8.057 -0.090 6.792 1.00 0.00 N ATOM 449 CA CYS A 32 -7.765 1.205 7.395 1.00 0.00 C ATOM 450 C CYS A 32 -6.287 1.557 7.240 1.00 0.00 C ATOM 451 O CYS A 32 -5.750 2.368 7.995 1.00 0.00 O ATOM 452 CB CYS A 32 -8.140 1.193 8.879 1.00 0.00 C ATOM 453 SG CYS A 32 -9.836 1.762 9.225 1.00 0.00 S ATOM 0 H CYS A 32 -7.284 -0.755 6.829 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.358 1.960 6.879 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.023 0.180 9.264 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.439 1.824 9.425 1.00 0.00 H new ATOM 458 N GLY A 33 -5.632 0.938 6.261 1.00 0.00 N ATOM 459 CA GLY A 33 -4.222 1.198 6.033 1.00 0.00 C ATOM 460 C GLY A 33 -3.763 0.796 4.643 1.00 0.00 C ATOM 461 O GLY A 33 -3.670 -0.393 4.337 1.00 0.00 O ATOM 0 H GLY A 33 -6.052 0.262 5.623 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.025 2.260 6.182 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.634 0.658 6.775 1.00 0.00 H new ATOM 465 N THR A 34 -3.468 1.784 3.804 1.00 0.00 N ATOM 466 CA THR A 34 -3.007 1.518 2.448 1.00 0.00 C ATOM 467 C THR A 34 -1.486 1.612 2.375 1.00 0.00 C ATOM 468 O THR A 34 -0.901 2.637 2.727 1.00 0.00 O ATOM 469 CB THR A 34 -3.641 2.502 1.463 1.00 0.00 C ATOM 470 OG1 THR A 34 -3.299 2.167 0.129 1.00 0.00 O ATOM 471 CG2 THR A 34 -3.226 3.939 1.694 1.00 0.00 C ATOM 0 H THR A 34 -3.540 2.774 4.040 1.00 0.00 H new ATOM 0 HA THR A 34 -3.310 0.507 2.176 1.00 0.00 H new ATOM 0 HB THR A 34 -4.715 2.421 1.630 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.715 2.807 -0.486 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.713 4.581 0.960 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.521 4.246 2.697 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.144 4.026 1.591 1.00 0.00 H new ATOM 479 N GLY A 35 -0.852 0.535 1.924 1.00 0.00 N ATOM 480 CA GLY A 35 0.595 0.517 1.821 1.00 0.00 C ATOM 481 C GLY A 35 1.099 1.228 0.581 1.00 0.00 C ATOM 482 O GLY A 35 0.893 0.761 -0.539 1.00 0.00 O ATOM 0 H GLY A 35 -1.314 -0.325 1.628 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.025 0.988 2.705 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.942 -0.516 1.809 1.00 0.00 H new ATOM 486 N HIS A 36 1.762 2.362 0.783 1.00 0.00 N ATOM 487 CA HIS A 36 2.300 3.141 -0.325 1.00 0.00 C ATOM 488 C HIS A 36 3.819 3.251 -0.224 1.00 0.00 C ATOM 489 O HIS A 36 4.381 3.235 0.871 1.00 0.00 O ATOM 490 CB HIS A 36 1.675 4.538 -0.344 1.00 0.00 C ATOM 491 CG HIS A 36 0.523 4.664 -1.291 1.00 0.00 C ATOM 492 ND1 HIS A 36 -0.504 5.566 -1.111 1.00 0.00 N ATOM 493 CD2 HIS A 36 0.238 3.995 -2.434 1.00 0.00 C ATOM 494 CE1 HIS A 36 -1.372 5.447 -2.100 1.00 0.00 C ATOM 495 NE2 HIS A 36 -0.944 4.501 -2.917 1.00 0.00 N ATOM 0 H HIS A 36 1.939 2.762 1.705 1.00 0.00 H new ATOM 0 HA HIS A 36 2.052 2.627 -1.254 1.00 0.00 H new ATOM 0 HB2 HIS A 36 1.338 4.790 0.661 1.00 0.00 H new ATOM 0 HB3 HIS A 36 2.440 5.266 -0.616 1.00 0.00 H new ATOM 0 HD2 HIS A 36 0.830 3.210 -2.882 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.277 6.024 -2.220 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -1.415 4.196 -3.769 1.00 0.00 H new ATOM 504 N CYS A 37 4.476 3.359 -1.374 1.00 0.00 N ATOM 505 CA CYS A 37 5.930 3.469 -1.415 1.00 0.00 C ATOM 506 C CYS A 37 6.374 4.913 -1.207 1.00 0.00 C ATOM 507 O CYS A 37 6.632 5.640 -2.166 1.00 0.00 O ATOM 508 CB CYS A 37 6.463 2.948 -2.751 1.00 0.00 C ATOM 509 SG CYS A 37 5.703 3.730 -4.211 1.00 0.00 S ATOM 0 H CYS A 37 4.026 3.373 -2.289 1.00 0.00 H new ATOM 0 HA CYS A 37 6.338 2.863 -0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.541 3.107 -2.787 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.298 1.872 -2.801 1.00 0.00 H new ATOM 0 HG CYS A 37 5.752 5.023 -4.086 1.00 0.00 H new ATOM 514 N GLU A 38 6.464 5.322 0.055 1.00 0.00 N ATOM 515 CA GLU A 38 6.880 6.680 0.390 1.00 0.00 C ATOM 516 C GLU A 38 8.400 6.801 0.370 1.00 0.00 C ATOM 517 O GLU A 38 9.104 5.851 0.027 1.00 0.00 O ATOM 518 CB GLU A 38 6.341 7.077 1.767 1.00 0.00 C ATOM 519 CG GLU A 38 5.055 7.885 1.706 1.00 0.00 C ATOM 520 CD GLU A 38 5.297 9.376 1.839 1.00 0.00 C ATOM 521 OE1 GLU A 38 5.944 9.955 0.941 1.00 0.00 O ATOM 522 OE2 GLU A 38 4.840 9.964 2.841 1.00 0.00 O ATOM 0 H GLU A 38 6.255 4.734 0.861 1.00 0.00 H new ATOM 0 HA GLU A 38 6.469 7.356 -0.360 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.166 6.175 2.354 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.100 7.657 2.292 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.549 7.685 0.761 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.386 7.557 2.501 1.00 0.00 H new ATOM 529 N LYS A 39 8.901 7.975 0.739 1.00 0.00 N ATOM 530 CA LYS A 39 10.339 8.219 0.763 1.00 0.00 C ATOM 531 C LYS A 39 10.689 9.326 1.750 1.00 0.00 C ATOM 532 O LYS A 39 9.980 10.329 1.849 1.00 0.00 O ATOM 533 CB LYS A 39 10.838 8.587 -0.635 1.00 0.00 C ATOM 534 CG LYS A 39 9.952 9.595 -1.352 1.00 0.00 C ATOM 535 CD LYS A 39 10.774 10.681 -2.030 1.00 0.00 C ATOM 536 CE LYS A 39 10.738 11.980 -1.241 1.00 0.00 C ATOM 537 NZ LYS A 39 11.886 12.090 -0.298 1.00 0.00 N ATOM 0 H LYS A 39 8.333 8.772 1.025 1.00 0.00 H new ATOM 0 HA LYS A 39 10.832 7.302 1.087 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.846 8.993 -0.557 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.905 7.681 -1.238 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.343 9.081 -2.096 1.00 0.00 H new ATOM 0 HG3 LYS A 39 9.266 10.050 -0.638 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.806 10.346 -2.135 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.391 10.854 -3.036 1.00 0.00 H new ATOM 0 HE2 LYS A 39 10.753 12.824 -1.931 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.803 12.040 -0.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.771 12.939 0.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.917 11.247 0.311 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.773 12.161 -0.837 1.00 0.00 H new ATOM 551 N ARG A 40 11.785 9.142 2.479 1.00 0.00 N ATOM 552 CA ARG A 40 12.226 10.129 3.457 1.00 0.00 C ATOM 553 C ARG A 40 13.606 10.677 3.100 1.00 0.00 C ATOM 554 O ARG A 40 13.718 11.702 2.426 1.00 0.00 O ATOM 555 CB ARG A 40 12.240 9.519 4.862 1.00 0.00 C ATOM 556 CG ARG A 40 10.854 9.266 5.431 1.00 0.00 C ATOM 557 CD ARG A 40 10.842 8.056 6.350 1.00 0.00 C ATOM 558 NE ARG A 40 9.487 7.688 6.754 1.00 0.00 N ATOM 559 CZ ARG A 40 8.803 8.312 7.711 1.00 0.00 C ATOM 560 NH1 ARG A 40 9.344 9.333 8.364 1.00 0.00 N ATOM 561 NH2 ARG A 40 7.576 7.913 8.015 1.00 0.00 N ATOM 0 H ARG A 40 12.384 8.319 2.411 1.00 0.00 H new ATOM 0 HA ARG A 40 11.519 10.959 3.442 1.00 0.00 H new ATOM 0 HB2 ARG A 40 12.789 8.578 4.835 1.00 0.00 H new ATOM 0 HB3 ARG A 40 12.783 10.185 5.533 1.00 0.00 H new ATOM 0 HG2 ARG A 40 10.519 10.145 5.981 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.147 9.112 4.616 1.00 0.00 H new ATOM 0 HD2 ARG A 40 11.311 7.212 5.844 1.00 0.00 H new ATOM 0 HD3 ARG A 40 11.439 8.268 7.237 1.00 0.00 H new ATOM 0 HE ARG A 40 9.039 6.907 6.275 1.00 0.00 H new ATOM 0 HH11 ARG A 40 10.288 9.643 8.134 1.00 0.00 H new ATOM 0 HH12 ARG A 40 8.816 9.808 9.096 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.157 7.129 7.516 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.051 8.390 8.748 1.00 0.00 H new ATOM 575 N GLY A 41 14.655 9.990 3.547 1.00 0.00 N ATOM 576 CA GLY A 41 16.007 10.428 3.254 1.00 0.00 C ATOM 577 C GLY A 41 16.544 9.826 1.970 1.00 0.00 C ATOM 578 O GLY A 41 17.749 9.617 1.831 1.00 0.00 O ATOM 0 H GLY A 41 14.592 9.139 4.106 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.025 11.515 3.178 1.00 0.00 H new ATOM 0 HA3 GLY A 41 16.662 10.155 4.082 1.00 0.00 H new ATOM 582 N GLY A 42 15.647 9.540 1.031 1.00 0.00 N ATOM 583 CA GLY A 42 16.055 8.955 -0.229 1.00 0.00 C ATOM 584 C GLY A 42 15.938 7.444 -0.221 1.00 0.00 C ATOM 585 O GLY A 42 16.670 6.753 -0.928 1.00 0.00 O ATOM 0 H GLY A 42 14.644 9.704 1.123 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.441 9.361 -1.033 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.086 9.237 -0.442 1.00 0.00 H new ATOM 589 N ARG A 43 15.013 6.930 0.587 1.00 0.00 N ATOM 590 CA ARG A 43 14.806 5.490 0.688 1.00 0.00 C ATOM 591 C ARG A 43 13.317 5.152 0.697 1.00 0.00 C ATOM 592 O ARG A 43 12.503 5.919 1.208 1.00 0.00 O ATOM 593 CB ARG A 43 15.473 4.948 1.953 1.00 0.00 C ATOM 594 CG ARG A 43 16.903 4.479 1.734 1.00 0.00 C ATOM 595 CD ARG A 43 17.897 5.613 1.933 1.00 0.00 C ATOM 596 NE ARG A 43 18.148 5.877 3.348 1.00 0.00 N ATOM 597 CZ ARG A 43 18.962 5.146 4.106 1.00 0.00 C ATOM 598 NH1 ARG A 43 19.603 4.105 3.590 1.00 0.00 N ATOM 599 NH2 ARG A 43 19.136 5.456 5.383 1.00 0.00 N ATOM 0 H ARG A 43 14.398 7.488 1.179 1.00 0.00 H new ATOM 0 HA ARG A 43 15.260 5.020 -0.184 1.00 0.00 H new ATOM 0 HB2 ARG A 43 15.467 5.725 2.718 1.00 0.00 H new ATOM 0 HB3 ARG A 43 14.882 4.117 2.338 1.00 0.00 H new ATOM 0 HG2 ARG A 43 17.131 3.668 2.426 1.00 0.00 H new ATOM 0 HG3 ARG A 43 17.005 4.077 0.726 1.00 0.00 H new ATOM 0 HD2 ARG A 43 18.836 5.364 1.438 1.00 0.00 H new ATOM 0 HD3 ARG A 43 17.516 6.517 1.457 1.00 0.00 H new ATOM 0 HE ARG A 43 17.671 6.668 3.780 1.00 0.00 H new ATOM 0 HH11 ARG A 43 19.473 3.862 2.608 1.00 0.00 H new ATOM 0 HH12 ARG A 43 20.226 3.548 4.175 1.00 0.00 H new ATOM 0 HH21 ARG A 43 18.646 6.255 5.785 1.00 0.00 H new ATOM 0 HH22 ARG A 43 19.760 4.895 5.963 1.00 0.00 H new ATOM 613 N PRO A 44 12.941 3.992 0.131 1.00 0.00 N ATOM 614 CA PRO A 44 11.541 3.557 0.078 1.00 0.00 C ATOM 615 C PRO A 44 10.973 3.256 1.462 1.00 0.00 C ATOM 616 O PRO A 44 11.691 2.802 2.353 1.00 0.00 O ATOM 617 CB PRO A 44 11.590 2.280 -0.768 1.00 0.00 C ATOM 618 CG PRO A 44 12.990 1.788 -0.635 1.00 0.00 C ATOM 619 CD PRO A 44 13.847 3.015 -0.499 1.00 0.00 C ATOM 0 HA PRO A 44 10.894 4.331 -0.334 1.00 0.00 H new ATOM 0 HB2 PRO A 44 10.875 1.540 -0.409 1.00 0.00 H new ATOM 0 HB3 PRO A 44 11.340 2.485 -1.809 1.00 0.00 H new ATOM 0 HG2 PRO A 44 13.095 1.140 0.235 1.00 0.00 H new ATOM 0 HG3 PRO A 44 13.282 1.202 -1.506 1.00 0.00 H new ATOM 0 HD2 PRO A 44 14.726 2.826 0.117 1.00 0.00 H new ATOM 0 HD3 PRO A 44 14.206 3.365 -1.467 1.00 0.00 H new ATOM 627 N THR A 45 9.680 3.513 1.633 1.00 0.00 N ATOM 628 CA THR A 45 9.013 3.270 2.908 1.00 0.00 C ATOM 629 C THR A 45 7.638 2.647 2.690 1.00 0.00 C ATOM 630 O THR A 45 7.000 2.870 1.662 1.00 0.00 O ATOM 631 CB THR A 45 8.877 4.577 3.692 1.00 0.00 C ATOM 632 OG1 THR A 45 10.123 5.242 3.779 1.00 0.00 O ATOM 633 CG2 THR A 45 8.363 4.378 5.101 1.00 0.00 C ATOM 0 H THR A 45 9.073 3.889 0.905 1.00 0.00 H new ATOM 0 HA THR A 45 9.621 2.572 3.483 1.00 0.00 H new ATOM 0 HB THR A 45 8.151 5.172 3.138 1.00 0.00 H new ATOM 0 HG1 THR A 45 10.014 6.076 4.282 1.00 0.00 H new ATOM 0 HG21 THR A 45 8.290 5.344 5.601 1.00 0.00 H new ATOM 0 HG22 THR A 45 7.378 3.912 5.067 1.00 0.00 H new ATOM 0 HG23 THR A 45 9.050 3.735 5.651 1.00 0.00 H new ATOM 641 N CYS A 46 7.187 1.864 3.665 1.00 0.00 N ATOM 642 CA CYS A 46 5.887 1.208 3.578 1.00 0.00 C ATOM 643 C CYS A 46 4.871 1.884 4.494 1.00 0.00 C ATOM 644 O CYS A 46 4.583 1.394 5.586 1.00 0.00 O ATOM 645 CB CYS A 46 6.014 -0.274 3.938 1.00 0.00 C ATOM 646 SG CYS A 46 6.056 -1.388 2.497 1.00 0.00 S ATOM 0 H CYS A 46 7.702 1.668 4.524 1.00 0.00 H new ATOM 0 HA CYS A 46 5.533 1.295 2.551 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.923 -0.418 4.522 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.177 -0.555 4.577 1.00 0.00 H new ATOM 651 N VAL A 47 4.330 3.010 4.040 1.00 0.00 N ATOM 652 CA VAL A 47 3.343 3.752 4.816 1.00 0.00 C ATOM 653 C VAL A 47 1.957 3.135 4.666 1.00 0.00 C ATOM 654 O VAL A 47 1.438 3.017 3.556 1.00 0.00 O ATOM 655 CB VAL A 47 3.284 5.230 4.389 1.00 0.00 C ATOM 656 CG1 VAL A 47 4.509 5.981 4.888 1.00 0.00 C ATOM 657 CG2 VAL A 47 3.160 5.345 2.877 1.00 0.00 C ATOM 0 H VAL A 47 4.559 3.429 3.138 1.00 0.00 H new ATOM 0 HA VAL A 47 3.654 3.699 5.859 1.00 0.00 H new ATOM 0 HB VAL A 47 2.401 5.683 4.839 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.449 7.024 4.576 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.549 5.929 5.976 1.00 0.00 H new ATOM 0 HG13 VAL A 47 5.408 5.529 4.470 1.00 0.00 H new ATOM 0 HG21 VAL A 47 3.120 6.397 2.594 1.00 0.00 H new ATOM 0 HG22 VAL A 47 4.022 4.875 2.404 1.00 0.00 H new ATOM 0 HG23 VAL A 47 2.249 4.846 2.548 1.00 0.00 H new ATOM 667 N CYS A 48 1.363 2.739 5.787 1.00 0.00 N ATOM 668 CA CYS A 48 0.038 2.129 5.773 1.00 0.00 C ATOM 669 C CYS A 48 -0.988 3.022 6.464 1.00 0.00 C ATOM 670 O CYS A 48 -0.974 3.173 7.686 1.00 0.00 O ATOM 671 CB CYS A 48 0.080 0.759 6.450 1.00 0.00 C ATOM 672 SG CYS A 48 1.014 -0.498 5.517 1.00 0.00 S ATOM 0 H CYS A 48 1.777 2.829 6.715 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.264 2.006 4.733 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.524 0.867 7.440 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -0.941 0.405 6.596 1.00 0.00 H new ATOM 677 N ASP A 49 -1.878 3.609 5.670 1.00 0.00 N ATOM 678 CA ASP A 49 -2.918 4.486 6.198 1.00 0.00 C ATOM 679 C ASP A 49 -4.083 4.587 5.218 1.00 0.00 C ATOM 680 O ASP A 49 -3.918 5.057 4.094 1.00 0.00 O ATOM 681 CB ASP A 49 -2.347 5.879 6.477 1.00 0.00 C ATOM 682 CG ASP A 49 -2.204 6.157 7.961 1.00 0.00 C ATOM 683 OD1 ASP A 49 -1.990 5.195 8.728 1.00 0.00 O ATOM 684 OD2 ASP A 49 -2.306 7.338 8.355 1.00 0.00 O ATOM 0 H ASP A 49 -1.900 3.493 4.657 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.284 4.060 7.132 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.373 5.973 5.997 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -2.996 6.632 6.030 1.00 0.00 H new ATOM 689 N ARG A 50 -5.256 4.128 5.641 1.00 0.00 N ATOM 690 CA ARG A 50 -6.440 4.162 4.789 1.00 0.00 C ATOM 691 C ARG A 50 -7.712 4.044 5.618 1.00 0.00 C ATOM 692 O ARG A 50 -8.699 3.455 5.176 1.00 0.00 O ATOM 693 CB ARG A 50 -6.386 3.038 3.753 1.00 0.00 C ATOM 694 CG ARG A 50 -7.349 3.233 2.593 1.00 0.00 C ATOM 695 CD ARG A 50 -7.501 1.961 1.776 1.00 0.00 C ATOM 696 NE ARG A 50 -8.282 2.180 0.560 1.00 0.00 N ATOM 697 CZ ARG A 50 -7.845 2.878 -0.485 1.00 0.00 C ATOM 698 NH1 ARG A 50 -6.635 3.426 -0.468 1.00 0.00 N ATOM 699 NH2 ARG A 50 -8.619 3.029 -1.552 1.00 0.00 N ATOM 0 H ARG A 50 -5.413 3.729 6.566 1.00 0.00 H new ATOM 0 HA ARG A 50 -6.453 5.121 4.271 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -5.371 2.963 3.363 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.609 2.091 4.245 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.323 3.540 2.975 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -6.990 4.038 1.952 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.515 1.581 1.510 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -7.984 1.196 2.384 1.00 0.00 H new ATOM 0 HE ARG A 50 -9.216 1.774 0.510 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -6.035 3.313 0.349 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -6.306 3.960 -1.272 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -9.549 2.610 -1.571 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -8.284 3.564 -2.353 1.00 0.00 H new ATOM 713 N CYS A 51 -7.686 4.603 6.822 1.00 0.00 N ATOM 714 CA CYS A 51 -8.842 4.553 7.705 1.00 0.00 C ATOM 715 C CYS A 51 -9.717 5.793 7.530 1.00 0.00 C ATOM 716 O CYS A 51 -10.120 6.425 8.507 1.00 0.00 O ATOM 717 CB CYS A 51 -8.395 4.429 9.163 1.00 0.00 C ATOM 718 SG CYS A 51 -9.562 3.510 10.219 1.00 0.00 S ATOM 0 H CYS A 51 -6.879 5.094 7.207 1.00 0.00 H new ATOM 0 HA CYS A 51 -9.431 3.675 7.439 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -7.425 3.933 9.194 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -8.256 5.428 9.576 1.00 0.00 H new