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 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -78:sc= 1.25 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0.36 X(o=0.36,f=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.11 X(o=-0.11,f=-0.024) USER MOD Single : A 37 CYS SG : rot 45:sc= -0.145 USER MOD Single : A 39 LYS NZ :NH3+ -143:sc= 1.3 (180deg=0.353) USER MOD Single : A 45 THR OG1 : rot -25:sc= 0.319 USER MOD ----------------------------------------------------------------- ATOM 223 N LYS A 17 6.567 -3.984 -7.134 1.00 0.00 N ATOM 224 CA LYS A 17 5.312 -4.658 -7.447 1.00 0.00 C ATOM 225 C LYS A 17 4.939 -5.657 -6.354 1.00 0.00 C ATOM 226 O LYS A 17 3.810 -5.666 -5.868 1.00 0.00 O ATOM 227 CB LYS A 17 5.418 -5.375 -8.793 1.00 0.00 C ATOM 228 CG LYS A 17 4.180 -5.224 -9.662 1.00 0.00 C ATOM 229 CD LYS A 17 4.406 -5.782 -11.058 1.00 0.00 C ATOM 230 CE LYS A 17 3.365 -5.268 -12.038 1.00 0.00 C ATOM 231 NZ LYS A 17 3.931 -5.080 -13.403 1.00 0.00 N ATOM 0 HA LYS A 17 4.528 -3.902 -7.504 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.281 -4.988 -9.334 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.601 -6.435 -8.617 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.341 -5.740 -9.195 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.908 -4.171 -9.730 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.402 -5.505 -11.405 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.371 -6.871 -11.026 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.532 -5.970 -12.084 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.964 -4.321 -11.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.189 -4.728 -14.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.709 -4.391 -13.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.291 -5.989 -13.758 1.00 0.00 H new ATOM 245 N VAL A 18 5.897 -6.498 -5.978 1.00 0.00 N ATOM 246 CA VAL A 18 5.669 -7.504 -4.948 1.00 0.00 C ATOM 247 C VAL A 18 5.778 -6.896 -3.554 1.00 0.00 C ATOM 248 O VAL A 18 5.021 -7.249 -2.650 1.00 0.00 O ATOM 249 CB VAL A 18 6.670 -8.669 -5.067 1.00 0.00 C ATOM 250 CG1 VAL A 18 6.242 -9.834 -4.189 1.00 0.00 C ATOM 251 CG2 VAL A 18 6.810 -9.106 -6.517 1.00 0.00 C ATOM 0 H VAL A 18 6.838 -6.503 -6.371 1.00 0.00 H new ATOM 0 HA VAL A 18 4.659 -7.887 -5.098 1.00 0.00 H new ATOM 0 HB VAL A 18 7.644 -8.324 -4.720 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.962 -10.647 -4.287 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.200 -9.510 -3.149 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.257 -10.182 -4.501 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.521 -9.930 -6.582 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.841 -9.433 -6.894 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.169 -8.269 -7.116 1.00 0.00 H new ATOM 261 N ALA A 19 6.727 -5.982 -3.389 1.00 0.00 N ATOM 262 CA ALA A 19 6.937 -5.322 -2.106 1.00 0.00 C ATOM 263 C ALA A 19 5.764 -4.414 -1.755 1.00 0.00 C ATOM 264 O ALA A 19 5.457 -4.203 -0.581 1.00 0.00 O ATOM 265 CB ALA A 19 8.234 -4.527 -2.131 1.00 0.00 C ATOM 0 H ALA A 19 7.363 -5.681 -4.127 1.00 0.00 H new ATOM 0 HA ALA A 19 7.008 -6.091 -1.337 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.380 -4.039 -1.168 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.069 -5.199 -2.327 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.183 -3.773 -2.916 1.00 0.00 H new ATOM 271 N GLN A 20 5.092 -3.899 -2.781 1.00 0.00 N ATOM 272 CA GLN A 20 3.944 -3.037 -2.580 1.00 0.00 C ATOM 273 C GLN A 20 2.681 -3.875 -2.580 1.00 0.00 C ATOM 274 O GLN A 20 1.654 -3.474 -2.035 1.00 0.00 O ATOM 275 CB GLN A 20 3.873 -1.971 -3.675 1.00 0.00 C ATOM 276 CG GLN A 20 2.816 -0.908 -3.422 1.00 0.00 C ATOM 277 CD GLN A 20 2.277 -0.305 -4.705 1.00 0.00 C ATOM 278 OE1 GLN A 20 2.986 0.409 -5.414 1.00 0.00 O ATOM 279 NE2 GLN A 20 1.017 -0.590 -5.008 1.00 0.00 N ATOM 0 H GLN A 20 5.327 -4.067 -3.759 1.00 0.00 H new ATOM 0 HA GLN A 20 4.043 -2.531 -1.620 1.00 0.00 H new ATOM 0 HB2 GLN A 20 4.847 -1.489 -3.765 1.00 0.00 H new ATOM 0 HB3 GLN A 20 3.668 -2.456 -4.629 1.00 0.00 H new ATOM 0 HG2 GLN A 20 1.993 -1.346 -2.857 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.242 -0.117 -2.804 1.00 0.00 H new ATOM 0 HE21 GLN A 20 0.466 -1.187 -4.391 1.00 0.00 H new ATOM 0 HE22 GLN A 20 0.599 -0.213 -5.858 1.00 0.00 H new ATOM 288 N GLY A 21 2.774 -5.055 -3.188 1.00 0.00 N ATOM 289 CA GLY A 21 1.641 -5.938 -3.236 1.00 0.00 C ATOM 290 C GLY A 21 1.374 -6.570 -1.889 1.00 0.00 C ATOM 291 O GLY A 21 0.228 -6.817 -1.514 1.00 0.00 O ATOM 0 H GLY A 21 3.615 -5.407 -3.645 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.760 -5.384 -3.560 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.817 -6.718 -3.977 1.00 0.00 H new ATOM 295 N LEU A 22 2.452 -6.813 -1.159 1.00 0.00 N ATOM 296 CA LEU A 22 2.369 -7.405 0.168 1.00 0.00 C ATOM 297 C LEU A 22 2.117 -6.327 1.215 1.00 0.00 C ATOM 298 O LEU A 22 1.307 -6.509 2.123 1.00 0.00 O ATOM 299 CB LEU A 22 3.656 -8.165 0.496 1.00 0.00 C ATOM 300 CG LEU A 22 4.929 -7.318 0.499 1.00 0.00 C ATOM 301 CD1 LEU A 22 5.201 -6.766 1.891 1.00 0.00 C ATOM 302 CD2 LEU A 22 6.114 -8.136 0.007 1.00 0.00 C ATOM 0 H LEU A 22 3.403 -6.607 -1.467 1.00 0.00 H new ATOM 0 HA LEU A 22 1.536 -8.107 0.180 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.545 -8.629 1.476 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.777 -8.972 -0.227 1.00 0.00 H new ATOM 0 HG LEU A 22 4.785 -6.478 -0.180 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.111 -6.166 1.873 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.363 -6.145 2.206 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.325 -7.591 2.592 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.012 -7.518 0.016 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.259 -8.996 0.661 1.00 0.00 H new ATOM 0 HD23 LEU A 22 5.921 -8.481 -1.009 1.00 0.00 H new ATOM 314 N CYS A 23 2.812 -5.199 1.080 1.00 0.00 N ATOM 315 CA CYS A 23 2.648 -4.094 2.016 1.00 0.00 C ATOM 316 C CYS A 23 1.216 -3.571 1.982 1.00 0.00 C ATOM 317 O CYS A 23 0.658 -3.190 3.012 1.00 0.00 O ATOM 318 CB CYS A 23 3.626 -2.964 1.682 1.00 0.00 C ATOM 319 SG CYS A 23 5.071 -2.874 2.790 1.00 0.00 S ATOM 0 H CYS A 23 3.489 -5.029 0.336 1.00 0.00 H new ATOM 0 HA CYS A 23 2.862 -4.461 3.020 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.975 -3.092 0.657 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.093 -2.014 1.721 1.00 0.00 H new ATOM 324 N ILE A 24 0.627 -3.554 0.790 1.00 0.00 N ATOM 325 CA ILE A 24 -0.734 -3.075 0.616 1.00 0.00 C ATOM 326 C ILE A 24 -1.747 -4.081 1.155 1.00 0.00 C ATOM 327 O ILE A 24 -2.643 -3.718 1.915 1.00 0.00 O ATOM 328 CB ILE A 24 -1.033 -2.774 -0.871 1.00 0.00 C ATOM 329 CG1 ILE A 24 -2.381 -2.063 -1.019 1.00 0.00 C ATOM 330 CG2 ILE A 24 -0.998 -4.050 -1.702 1.00 0.00 C ATOM 331 CD1 ILE A 24 -3.578 -2.961 -0.788 1.00 0.00 C ATOM 0 H ILE A 24 1.076 -3.868 -0.070 1.00 0.00 H new ATOM 0 HA ILE A 24 -0.826 -2.150 1.185 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.255 -2.108 -1.245 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.421 -1.232 -0.315 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.447 -1.636 -2.020 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.211 -3.812 -2.744 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -0.010 -4.505 -1.629 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.747 -4.748 -1.329 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -4.495 -2.384 -0.911 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -3.564 -3.778 -1.509 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.538 -3.368 0.222 1.00 0.00 H new ATOM 343 N SER A 25 -1.603 -5.345 0.762 1.00 0.00 N ATOM 344 CA SER A 25 -2.515 -6.393 1.212 1.00 0.00 C ATOM 345 C SER A 25 -2.448 -6.563 2.726 1.00 0.00 C ATOM 346 O SER A 25 -3.472 -6.540 3.410 1.00 0.00 O ATOM 347 CB SER A 25 -2.182 -7.717 0.522 1.00 0.00 C ATOM 348 OG SER A 25 -3.359 -8.440 0.209 1.00 0.00 O ATOM 0 H SER A 25 -0.866 -5.667 0.135 1.00 0.00 H new ATOM 0 HA SER A 25 -3.529 -6.096 0.945 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.617 -7.523 -0.390 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.544 -8.318 1.170 1.00 0.00 H new ATOM 0 HG SER A 25 -3.119 -9.281 -0.233 1.00 0.00 H new ATOM 354 N SER A 26 -1.236 -6.736 3.244 1.00 0.00 N ATOM 355 CA SER A 26 -1.031 -6.913 4.678 1.00 0.00 C ATOM 356 C SER A 26 -1.673 -5.775 5.467 1.00 0.00 C ATOM 357 O SER A 26 -2.331 -6.004 6.481 1.00 0.00 O ATOM 358 CB SER A 26 0.464 -6.987 4.994 1.00 0.00 C ATOM 359 OG SER A 26 1.121 -5.782 4.640 1.00 0.00 O ATOM 0 H SER A 26 -0.379 -6.757 2.691 1.00 0.00 H new ATOM 0 HA SER A 26 -1.506 -7.848 4.974 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.605 -7.183 6.057 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.912 -7.821 4.454 1.00 0.00 H new ATOM 0 HG SER A 26 1.266 -5.761 3.671 1.00 0.00 H new ATOM 365 N CYS A 27 -1.472 -4.547 4.996 1.00 0.00 N ATOM 366 CA CYS A 27 -2.032 -3.376 5.661 1.00 0.00 C ATOM 367 C CYS A 27 -3.503 -3.173 5.297 1.00 0.00 C ATOM 368 O CYS A 27 -4.180 -2.328 5.880 1.00 0.00 O ATOM 369 CB CYS A 27 -1.224 -2.130 5.300 1.00 0.00 C ATOM 370 SG CYS A 27 0.437 -2.084 6.049 1.00 0.00 S ATOM 0 H CYS A 27 -0.927 -4.338 4.159 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.975 -3.544 6.736 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.125 -2.075 4.216 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.778 -1.246 5.615 1.00 0.00 H new ATOM 375 N LYS A 28 -3.994 -3.950 4.334 1.00 0.00 N ATOM 376 CA LYS A 28 -5.386 -3.848 3.907 1.00 0.00 C ATOM 377 C LYS A 28 -6.294 -4.690 4.798 1.00 0.00 C ATOM 378 O LYS A 28 -7.481 -4.399 4.943 1.00 0.00 O ATOM 379 CB LYS A 28 -5.531 -4.289 2.447 1.00 0.00 C ATOM 380 CG LYS A 28 -6.054 -3.193 1.532 1.00 0.00 C ATOM 381 CD LYS A 28 -7.441 -2.732 1.952 1.00 0.00 C ATOM 382 CE LYS A 28 -8.343 -2.510 0.748 1.00 0.00 C ATOM 383 NZ LYS A 28 -9.759 -2.286 1.150 1.00 0.00 N ATOM 0 H LYS A 28 -3.450 -4.655 3.836 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.689 -2.805 3.995 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.562 -4.626 2.080 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.205 -5.144 2.399 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.368 -2.346 1.547 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.086 -3.559 0.506 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -7.889 -3.476 2.611 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.361 -1.807 2.523 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.986 -1.650 0.180 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.286 -3.375 0.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.342 -2.139 0.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.108 -3.117 1.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.818 -1.446 1.760 1.00 0.00 H new ATOM 397 N PHE A 29 -5.729 -5.740 5.390 1.00 0.00 N ATOM 398 CA PHE A 29 -6.487 -6.630 6.265 1.00 0.00 C ATOM 399 C PHE A 29 -7.262 -5.847 7.324 1.00 0.00 C ATOM 400 O PHE A 29 -8.289 -6.310 7.822 1.00 0.00 O ATOM 401 CB PHE A 29 -5.547 -7.629 6.942 1.00 0.00 C ATOM 402 CG PHE A 29 -5.158 -8.782 6.061 1.00 0.00 C ATOM 403 CD1 PHE A 29 -6.125 -9.521 5.399 1.00 0.00 C ATOM 404 CD2 PHE A 29 -3.827 -9.127 5.897 1.00 0.00 C ATOM 405 CE1 PHE A 29 -5.770 -10.582 4.588 1.00 0.00 C ATOM 406 CE2 PHE A 29 -3.465 -10.187 5.088 1.00 0.00 C ATOM 407 CZ PHE A 29 -4.439 -10.916 4.432 1.00 0.00 C ATOM 0 H PHE A 29 -4.748 -5.995 5.279 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.207 -7.169 5.649 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.645 -7.107 7.262 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -6.028 -8.015 7.841 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -7.167 -9.265 5.518 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.062 -8.561 6.408 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -6.533 -11.150 4.076 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.423 -10.445 4.968 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.160 -11.745 3.799 1.00 0.00 H new ATOM 417 N GLN A 30 -6.764 -4.663 7.670 1.00 0.00 N ATOM 418 CA GLN A 30 -7.415 -3.826 8.673 1.00 0.00 C ATOM 419 C GLN A 30 -8.501 -2.949 8.048 1.00 0.00 C ATOM 420 O GLN A 30 -9.362 -2.420 8.752 1.00 0.00 O ATOM 421 CB GLN A 30 -6.379 -2.956 9.394 1.00 0.00 C ATOM 422 CG GLN A 30 -5.885 -1.772 8.575 1.00 0.00 C ATOM 423 CD GLN A 30 -4.710 -1.067 9.222 1.00 0.00 C ATOM 424 OE1 GLN A 30 -4.768 -0.681 10.389 1.00 0.00 O ATOM 425 NE2 GLN A 30 -3.632 -0.896 8.466 1.00 0.00 N ATOM 0 H GLN A 30 -5.914 -4.263 7.272 1.00 0.00 H new ATOM 0 HA GLN A 30 -7.893 -4.484 9.399 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.814 -2.586 10.322 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.526 -3.577 9.667 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.596 -2.117 7.582 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.701 -1.062 8.440 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.626 -1.232 7.503 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.810 -0.429 8.848 1.00 0.00 H new ATOM 434 N ASN A 31 -8.456 -2.797 6.727 1.00 0.00 N ATOM 435 CA ASN A 31 -9.438 -1.982 6.017 1.00 0.00 C ATOM 436 C ASN A 31 -9.310 -0.514 6.409 1.00 0.00 C ATOM 437 O ASN A 31 -10.302 0.214 6.464 1.00 0.00 O ATOM 438 CB ASN A 31 -10.856 -2.481 6.306 1.00 0.00 C ATOM 439 CG ASN A 31 -11.725 -2.502 5.063 1.00 0.00 C ATOM 440 OD1 ASN A 31 -11.653 -1.604 4.225 1.00 0.00 O ATOM 441 ND2 ASN A 31 -12.554 -3.532 4.939 1.00 0.00 N ATOM 0 H ASN A 31 -7.751 -3.227 6.127 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.243 -2.072 4.948 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -10.806 -3.485 6.728 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -11.317 -1.841 7.058 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -13.164 -3.601 4.124 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -12.581 -4.255 5.658 1.00 0.00 H new ATOM 448 N CYS A 32 -8.083 -0.087 6.683 1.00 0.00 N ATOM 449 CA CYS A 32 -7.820 1.294 7.073 1.00 0.00 C ATOM 450 C CYS A 32 -6.348 1.641 6.876 1.00 0.00 C ATOM 451 O CYS A 32 -5.797 2.479 7.591 1.00 0.00 O ATOM 452 CB CYS A 32 -8.211 1.512 8.537 1.00 0.00 C ATOM 453 SG CYS A 32 -9.944 2.015 8.783 1.00 0.00 S ATOM 0 H CYS A 32 -7.253 -0.678 6.642 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.420 1.947 6.439 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.030 0.590 9.090 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.560 2.274 8.965 1.00 0.00 H new ATOM 458 N GLY A 33 -5.712 0.989 5.907 1.00 0.00 N ATOM 459 CA GLY A 33 -4.308 1.242 5.644 1.00 0.00 C ATOM 460 C GLY A 33 -3.873 0.792 4.261 1.00 0.00 C ATOM 461 O GLY A 33 -3.856 -0.404 3.969 1.00 0.00 O ATOM 0 H GLY A 33 -6.144 0.291 5.301 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.110 2.308 5.752 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -3.705 0.729 6.393 1.00 0.00 H new ATOM 465 N THR A 34 -3.506 1.748 3.412 1.00 0.00 N ATOM 466 CA THR A 34 -3.055 1.436 2.062 1.00 0.00 C ATOM 467 C THR A 34 -1.534 1.506 1.986 1.00 0.00 C ATOM 468 O THR A 34 -0.927 2.484 2.422 1.00 0.00 O ATOM 469 CB THR A 34 -3.674 2.400 1.049 1.00 0.00 C ATOM 470 OG1 THR A 34 -3.320 2.034 -0.273 1.00 0.00 O ATOM 471 CG2 THR A 34 -3.255 3.839 1.252 1.00 0.00 C ATOM 0 H THR A 34 -3.513 2.743 3.636 1.00 0.00 H new ATOM 0 HA THR A 34 -3.377 0.424 1.818 1.00 0.00 H new ATOM 0 HB THR A 34 -4.750 2.328 1.207 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.727 2.662 -0.906 1.00 0.00 H new ATOM 0 HG21 THR A 34 -3.731 4.466 0.499 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.559 4.170 2.245 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.172 3.919 1.159 1.00 0.00 H new ATOM 479 N GLY A 35 -0.927 0.460 1.437 1.00 0.00 N ATOM 480 CA GLY A 35 0.519 0.418 1.320 1.00 0.00 C ATOM 481 C GLY A 35 1.030 1.221 0.141 1.00 0.00 C ATOM 482 O GLY A 35 0.478 1.146 -0.957 1.00 0.00 O ATOM 0 H GLY A 35 -1.410 -0.360 1.071 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.966 0.801 2.237 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.842 -0.618 1.217 1.00 0.00 H new ATOM 486 N HIS A 36 2.088 1.991 0.369 1.00 0.00 N ATOM 487 CA HIS A 36 2.676 2.812 -0.683 1.00 0.00 C ATOM 488 C HIS A 36 4.151 3.085 -0.400 1.00 0.00 C ATOM 489 O HIS A 36 4.564 3.175 0.756 1.00 0.00 O ATOM 490 CB HIS A 36 1.913 4.133 -0.814 1.00 0.00 C ATOM 491 CG HIS A 36 1.121 4.240 -2.081 1.00 0.00 C ATOM 492 ND1 HIS A 36 -0.201 4.632 -2.111 1.00 0.00 N ATOM 493 CD2 HIS A 36 1.469 4.003 -3.367 1.00 0.00 C ATOM 494 CE1 HIS A 36 -0.631 4.631 -3.360 1.00 0.00 C ATOM 495 NE2 HIS A 36 0.363 4.254 -4.143 1.00 0.00 N ATOM 0 H HIS A 36 2.556 2.064 1.272 1.00 0.00 H new ATOM 0 HA HIS A 36 2.602 2.264 -1.623 1.00 0.00 H new ATOM 0 HB2 HIS A 36 1.240 4.241 0.037 1.00 0.00 H new ATOM 0 HB3 HIS A 36 2.622 4.960 -0.767 1.00 0.00 H new ATOM 0 HD2 HIS A 36 2.437 3.677 -3.718 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -1.627 4.894 -3.685 1.00 0.00 H new ATOM 0 HE2 HIS A 36 0.317 4.164 -5.158 1.00 0.00 H new ATOM 504 N CYS A 37 4.936 3.218 -1.463 1.00 0.00 N ATOM 505 CA CYS A 37 6.364 3.481 -1.329 1.00 0.00 C ATOM 506 C CYS A 37 6.619 4.958 -1.048 1.00 0.00 C ATOM 507 O CYS A 37 6.654 5.778 -1.966 1.00 0.00 O ATOM 508 CB CYS A 37 7.104 3.055 -2.599 1.00 0.00 C ATOM 509 SG CYS A 37 6.430 3.775 -4.131 1.00 0.00 S ATOM 0 H CYS A 37 4.608 3.148 -2.426 1.00 0.00 H new ATOM 0 HA CYS A 37 6.739 2.899 -0.487 1.00 0.00 H new ATOM 0 HB2 CYS A 37 8.153 3.339 -2.508 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.073 1.968 -2.677 1.00 0.00 H new ATOM 0 HG CYS A 37 6.203 5.042 -3.952 1.00 0.00 H new ATOM 514 N GLU A 38 6.796 5.292 0.226 1.00 0.00 N ATOM 515 CA GLU A 38 7.046 6.671 0.628 1.00 0.00 C ATOM 516 C GLU A 38 8.479 6.844 1.120 1.00 0.00 C ATOM 517 O GLU A 38 9.052 5.939 1.724 1.00 0.00 O ATOM 518 CB GLU A 38 6.063 7.089 1.725 1.00 0.00 C ATOM 519 CG GLU A 38 5.522 8.498 1.551 1.00 0.00 C ATOM 520 CD GLU A 38 4.397 8.569 0.536 1.00 0.00 C ATOM 521 OE1 GLU A 38 3.265 8.165 0.875 1.00 0.00 O ATOM 522 OE2 GLU A 38 4.650 9.027 -0.599 1.00 0.00 O ATOM 0 H GLU A 38 6.771 4.626 0.998 1.00 0.00 H new ATOM 0 HA GLU A 38 6.902 7.310 -0.243 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.229 6.388 1.740 1.00 0.00 H new ATOM 0 HB3 GLU A 38 6.559 7.016 2.693 1.00 0.00 H new ATOM 0 HG2 GLU A 38 5.163 8.867 2.512 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.331 9.158 1.238 1.00 0.00 H new ATOM 529 N LYS A 39 9.051 8.015 0.857 1.00 0.00 N ATOM 530 CA LYS A 39 10.417 8.309 1.275 1.00 0.00 C ATOM 531 C LYS A 39 10.481 9.642 2.012 1.00 0.00 C ATOM 532 O LYS A 39 9.709 10.558 1.724 1.00 0.00 O ATOM 533 CB LYS A 39 11.350 8.338 0.063 1.00 0.00 C ATOM 534 CG LYS A 39 10.912 9.314 -1.017 1.00 0.00 C ATOM 535 CD LYS A 39 11.556 10.678 -0.830 1.00 0.00 C ATOM 536 CE LYS A 39 10.662 11.791 -1.351 1.00 0.00 C ATOM 537 NZ LYS A 39 9.860 12.415 -0.263 1.00 0.00 N ATOM 0 H LYS A 39 8.590 8.775 0.357 1.00 0.00 H new ATOM 0 HA LYS A 39 10.742 7.520 1.954 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.354 8.602 0.394 1.00 0.00 H new ATOM 0 HB3 LYS A 39 11.408 7.337 -0.365 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.177 8.917 -1.997 1.00 0.00 H new ATOM 0 HG3 LYS A 39 9.827 9.417 -0.997 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.764 10.842 0.227 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.513 10.704 -1.351 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.275 12.553 -1.833 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.992 11.392 -2.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 8.914 12.656 -0.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.769 11.747 0.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.335 13.279 0.067 1.00 0.00 H new ATOM 551 N ARG A 40 11.403 9.748 2.964 1.00 0.00 N ATOM 552 CA ARG A 40 11.560 10.973 3.737 1.00 0.00 C ATOM 553 C ARG A 40 13.001 11.470 3.689 1.00 0.00 C ATOM 554 O ARG A 40 13.334 12.355 2.902 1.00 0.00 O ATOM 555 CB ARG A 40 11.122 10.747 5.186 1.00 0.00 C ATOM 556 CG ARG A 40 9.629 10.510 5.340 1.00 0.00 C ATOM 557 CD ARG A 40 9.305 9.799 6.645 1.00 0.00 C ATOM 558 NE ARG A 40 8.621 10.677 7.591 1.00 0.00 N ATOM 559 CZ ARG A 40 9.243 11.568 8.359 1.00 0.00 C ATOM 560 NH1 ARG A 40 10.562 11.703 8.299 1.00 0.00 N ATOM 561 NH2 ARG A 40 8.544 12.328 9.190 1.00 0.00 N ATOM 0 H ARG A 40 12.051 9.002 3.217 1.00 0.00 H new ATOM 0 HA ARG A 40 10.924 11.738 3.293 1.00 0.00 H new ATOM 0 HB2 ARG A 40 11.661 9.890 5.590 1.00 0.00 H new ATOM 0 HB3 ARG A 40 11.407 11.614 5.782 1.00 0.00 H new ATOM 0 HG2 ARG A 40 9.103 11.464 5.305 1.00 0.00 H new ATOM 0 HG3 ARG A 40 9.266 9.915 4.502 1.00 0.00 H new ATOM 0 HD2 ARG A 40 8.680 8.930 6.439 1.00 0.00 H new ATOM 0 HD3 ARG A 40 10.226 9.429 7.095 1.00 0.00 H new ATOM 0 HE ARG A 40 7.607 10.603 7.667 1.00 0.00 H new ATOM 0 HH11 ARG A 40 11.106 11.122 7.661 1.00 0.00 H new ATOM 0 HH12 ARG A 40 11.032 12.388 8.891 1.00 0.00 H new ATOM 0 HH21 ARG A 40 7.530 12.230 9.240 1.00 0.00 H new ATOM 0 HH22 ARG A 40 9.020 13.011 9.779 1.00 0.00 H new ATOM 575 N GLY A 41 13.855 10.894 4.529 1.00 0.00 N ATOM 576 CA GLY A 41 15.250 11.292 4.554 1.00 0.00 C ATOM 577 C GLY A 41 16.085 10.484 3.584 1.00 0.00 C ATOM 578 O GLY A 41 17.140 9.961 3.947 1.00 0.00 O ATOM 0 H GLY A 41 13.606 10.160 5.192 1.00 0.00 H new ATOM 0 HA2 GLY A 41 15.330 12.351 4.307 1.00 0.00 H new ATOM 0 HA3 GLY A 41 15.645 11.169 5.563 1.00 0.00 H new ATOM 582 N GLY A 42 15.608 10.372 2.349 1.00 0.00 N ATOM 583 CA GLY A 42 16.322 9.613 1.345 1.00 0.00 C ATOM 584 C GLY A 42 16.339 8.132 1.660 1.00 0.00 C ATOM 585 O GLY A 42 17.289 7.427 1.321 1.00 0.00 O ATOM 0 H GLY A 42 14.738 10.795 2.027 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.857 9.771 0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.346 9.980 1.273 1.00 0.00 H new ATOM 589 N ARG A 43 15.283 7.659 2.317 1.00 0.00 N ATOM 590 CA ARG A 43 15.184 6.251 2.685 1.00 0.00 C ATOM 591 C ARG A 43 13.779 5.709 2.419 1.00 0.00 C ATOM 592 O ARG A 43 12.794 6.257 2.914 1.00 0.00 O ATOM 593 CB ARG A 43 15.540 6.067 4.161 1.00 0.00 C ATOM 594 CG ARG A 43 16.059 4.676 4.493 1.00 0.00 C ATOM 595 CD ARG A 43 14.940 3.760 4.960 1.00 0.00 C ATOM 596 NE ARG A 43 15.070 2.412 4.412 1.00 0.00 N ATOM 597 CZ ARG A 43 15.898 1.491 4.900 1.00 0.00 C ATOM 598 NH1 ARG A 43 16.672 1.768 5.940 1.00 0.00 N ATOM 599 NH2 ARG A 43 15.950 0.288 4.343 1.00 0.00 N ATOM 0 H ARG A 43 14.487 8.228 2.604 1.00 0.00 H new ATOM 0 HA ARG A 43 15.889 5.691 2.070 1.00 0.00 H new ATOM 0 HB2 ARG A 43 16.294 6.803 4.439 1.00 0.00 H new ATOM 0 HB3 ARG A 43 14.657 6.271 4.767 1.00 0.00 H new ATOM 0 HG2 ARG A 43 16.539 4.246 3.614 1.00 0.00 H new ATOM 0 HG3 ARG A 43 16.821 4.747 5.270 1.00 0.00 H new ATOM 0 HD2 ARG A 43 14.943 3.710 6.049 1.00 0.00 H new ATOM 0 HD3 ARG A 43 13.979 4.181 4.663 1.00 0.00 H new ATOM 0 HE ARG A 43 14.493 2.162 3.609 1.00 0.00 H new ATOM 0 HH11 ARG A 43 16.635 2.692 6.371 1.00 0.00 H new ATOM 0 HH12 ARG A 43 17.304 1.058 6.309 1.00 0.00 H new ATOM 0 HH21 ARG A 43 15.356 0.070 3.543 1.00 0.00 H new ATOM 0 HH22 ARG A 43 16.584 -0.419 4.715 1.00 0.00 H new ATOM 613 N PRO A 44 13.665 4.620 1.635 1.00 0.00 N ATOM 614 CA PRO A 44 12.367 4.011 1.317 1.00 0.00 C ATOM 615 C PRO A 44 11.596 3.609 2.570 1.00 0.00 C ATOM 616 O PRO A 44 12.187 3.351 3.617 1.00 0.00 O ATOM 617 CB PRO A 44 12.736 2.769 0.499 1.00 0.00 C ATOM 618 CG PRO A 44 14.098 3.050 -0.035 1.00 0.00 C ATOM 619 CD PRO A 44 14.781 3.894 1.003 1.00 0.00 C ATOM 0 HA PRO A 44 11.715 4.705 0.786 1.00 0.00 H new ATOM 0 HB2 PRO A 44 12.732 1.873 1.119 1.00 0.00 H new ATOM 0 HB3 PRO A 44 12.023 2.601 -0.308 1.00 0.00 H new ATOM 0 HG2 PRO A 44 14.648 2.125 -0.210 1.00 0.00 H new ATOM 0 HG3 PRO A 44 14.043 3.573 -0.990 1.00 0.00 H new ATOM 0 HD2 PRO A 44 15.324 3.284 1.724 1.00 0.00 H new ATOM 0 HD3 PRO A 44 15.503 4.577 0.555 1.00 0.00 H new ATOM 627 N THR A 45 10.273 3.559 2.455 1.00 0.00 N ATOM 628 CA THR A 45 9.423 3.189 3.580 1.00 0.00 C ATOM 629 C THR A 45 8.066 2.686 3.097 1.00 0.00 C ATOM 630 O THR A 45 7.619 3.030 2.002 1.00 0.00 O ATOM 631 CB THR A 45 9.234 4.384 4.516 1.00 0.00 C ATOM 632 OG1 THR A 45 10.480 4.981 4.827 1.00 0.00 O ATOM 633 CG2 THR A 45 8.558 4.022 5.821 1.00 0.00 C ATOM 0 H THR A 45 9.767 3.770 1.595 1.00 0.00 H new ATOM 0 HA THR A 45 9.914 2.383 4.125 1.00 0.00 H new ATOM 0 HB THR A 45 8.590 5.076 3.973 1.00 0.00 H new ATOM 0 HG1 THR A 45 11.194 4.316 4.733 1.00 0.00 H new ATOM 0 HG21 THR A 45 8.455 4.915 6.437 1.00 0.00 H new ATOM 0 HG22 THR A 45 7.571 3.606 5.617 1.00 0.00 H new ATOM 0 HG23 THR A 45 9.160 3.283 6.350 1.00 0.00 H new ATOM 641 N CYS A 46 7.416 1.872 3.922 1.00 0.00 N ATOM 642 CA CYS A 46 6.109 1.322 3.581 1.00 0.00 C ATOM 643 C CYS A 46 5.012 1.969 4.423 1.00 0.00 C ATOM 644 O CYS A 46 4.701 1.503 5.518 1.00 0.00 O ATOM 645 CB CYS A 46 6.102 -0.197 3.786 1.00 0.00 C ATOM 646 SG CYS A 46 5.998 -1.154 2.238 1.00 0.00 S ATOM 0 H CYS A 46 7.773 1.579 4.831 1.00 0.00 H new ATOM 0 HA CYS A 46 5.911 1.539 2.531 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.008 -0.485 4.319 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.259 -0.463 4.423 1.00 0.00 H new ATOM 651 N VAL A 47 4.429 3.044 3.902 1.00 0.00 N ATOM 652 CA VAL A 47 3.368 3.753 4.605 1.00 0.00 C ATOM 653 C VAL A 47 2.031 3.039 4.440 1.00 0.00 C ATOM 654 O VAL A 47 1.683 2.600 3.344 1.00 0.00 O ATOM 655 CB VAL A 47 3.230 5.204 4.104 1.00 0.00 C ATOM 656 CG1 VAL A 47 4.511 5.982 4.359 1.00 0.00 C ATOM 657 CG2 VAL A 47 2.866 5.232 2.627 1.00 0.00 C ATOM 0 H VAL A 47 4.674 3.442 2.996 1.00 0.00 H new ATOM 0 HA VAL A 47 3.642 3.769 5.660 1.00 0.00 H new ATOM 0 HB VAL A 47 2.424 5.683 4.660 1.00 0.00 H new ATOM 0 HG11 VAL A 47 4.394 7.004 3.998 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.721 5.996 5.428 1.00 0.00 H new ATOM 0 HG13 VAL A 47 5.338 5.504 3.833 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.774 6.266 2.295 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.646 4.734 2.051 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.918 4.716 2.476 1.00 0.00 H new ATOM 667 N CYS A 48 1.286 2.923 5.535 1.00 0.00 N ATOM 668 CA CYS A 48 -0.012 2.257 5.508 1.00 0.00 C ATOM 669 C CYS A 48 -1.093 3.133 6.132 1.00 0.00 C ATOM 670 O CYS A 48 -1.144 3.304 7.350 1.00 0.00 O ATOM 671 CB CYS A 48 0.066 0.920 6.245 1.00 0.00 C ATOM 672 SG CYS A 48 1.185 -0.290 5.467 1.00 0.00 S ATOM 0 H CYS A 48 1.558 3.281 6.451 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.277 2.078 4.466 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.396 1.099 7.268 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -0.934 0.490 6.303 1.00 0.00 H new ATOM 677 N ASP A 49 -1.958 3.684 5.287 1.00 0.00 N ATOM 678 CA ASP A 49 -3.044 4.543 5.755 1.00 0.00 C ATOM 679 C ASP A 49 -4.174 4.594 4.731 1.00 0.00 C ATOM 680 O ASP A 49 -3.971 5.014 3.595 1.00 0.00 O ATOM 681 CB ASP A 49 -2.525 5.956 6.028 1.00 0.00 C ATOM 682 CG ASP A 49 -1.735 6.517 4.863 1.00 0.00 C ATOM 683 OD1 ASP A 49 -0.553 6.145 4.713 1.00 0.00 O ATOM 684 OD2 ASP A 49 -2.300 7.329 4.099 1.00 0.00 O ATOM 0 H ASP A 49 -1.930 3.552 4.276 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.434 4.122 6.682 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -3.367 6.614 6.243 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -1.895 5.943 6.918 1.00 0.00 H new ATOM 689 N ARG A 50 -5.360 4.151 5.135 1.00 0.00 N ATOM 690 CA ARG A 50 -6.514 4.145 4.242 1.00 0.00 C ATOM 691 C ARG A 50 -7.816 4.062 5.030 1.00 0.00 C ATOM 692 O ARG A 50 -8.780 3.436 4.590 1.00 0.00 O ATOM 693 CB ARG A 50 -6.423 2.975 3.260 1.00 0.00 C ATOM 694 CG ARG A 50 -7.353 3.112 2.064 1.00 0.00 C ATOM 695 CD ARG A 50 -7.490 1.798 1.312 1.00 0.00 C ATOM 696 NE ARG A 50 -8.262 1.948 0.081 1.00 0.00 N ATOM 697 CZ ARG A 50 -7.820 2.590 -0.998 1.00 0.00 C ATOM 698 NH1 ARG A 50 -6.613 3.144 -1.002 1.00 0.00 N ATOM 699 NH2 ARG A 50 -8.586 2.678 -2.077 1.00 0.00 N ATOM 0 H ARG A 50 -5.547 3.793 6.071 1.00 0.00 H new ATOM 0 HA ARG A 50 -6.509 5.081 3.683 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -5.396 2.889 2.904 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.656 2.050 3.787 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.335 3.444 2.401 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -6.971 3.880 1.391 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.499 1.412 1.073 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -7.972 1.061 1.955 1.00 0.00 H new ATOM 0 HE ARG A 50 -9.195 1.537 0.046 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -6.019 3.079 -0.175 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -6.280 3.635 -1.832 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -9.514 2.254 -2.080 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -8.248 3.170 -2.904 1.00 0.00 H new ATOM 713 N CYS A 51 -7.840 4.698 6.195 1.00 0.00 N ATOM 714 CA CYS A 51 -9.030 4.691 7.036 1.00 0.00 C ATOM 715 C CYS A 51 -9.941 5.866 6.698 1.00 0.00 C ATOM 716 O CYS A 51 -9.968 6.870 7.411 1.00 0.00 O ATOM 717 CB CYS A 51 -8.640 4.740 8.515 1.00 0.00 C ATOM 718 SG CYS A 51 -9.794 3.860 9.615 1.00 0.00 S ATOM 0 H CYS A 51 -7.053 5.223 6.577 1.00 0.00 H new ATOM 0 HA CYS A 51 -9.573 3.766 6.844 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -7.645 4.312 8.632 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -8.578 5.782 8.829 1.00 0.00 H new