USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 195 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 36 CYS SG : rot -171:sc= 0.176 USER MOD Set 1.2: A 39 CYS SG : rot -113:sc= -0.192 USER MOD Set 1.3: A 44 HIS : no HE2:sc= 0.369 K(o=1.8,f=-10) USER MOD Set 1.4: A 49 CYS SG : rot 105:sc= 1.46 USER MOD Set 2.1: A 15 CYS SG : rot 172:sc= 0.421 USER MOD Set 2.2: A 17 ASN : amide:sc= -0.17 X(o=-0.044,f=0.082) USER MOD Set 2.3: A 18 CYS SG : rot -112:sc= -0.183 USER MOD Set 2.4: A 23 HIS : no HE2:sc= -0.11 K(o=-0.044,f=-7.1) USER MOD Set 2.5: A 28 CYS SG : rot -57:sc=-0.00202 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 170:sc=-0.00316 (180deg=-0.123) USER MOD Single : A 27 ASN : amide:sc=-0.00531 X(o=-0.0053,f=0) USER MOD Single : A 38 LYS NZ :NH3+ -167:sc= -0.0602 (180deg=-0.258) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.117 K(o=-0.12,f=-0.74) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 263 N CYS A 15 -1.165 9.654 -2.007 1.00 0.00 N ATOM 264 CA CYS A 15 -0.094 9.432 -1.041 1.00 0.00 C ATOM 265 C CYS A 15 1.076 10.367 -1.336 1.00 0.00 C ATOM 266 O CYS A 15 1.732 10.235 -2.376 1.00 0.00 O ATOM 267 CB CYS A 15 0.330 7.964 -1.064 1.00 0.00 C ATOM 268 SG CYS A 15 1.444 7.454 0.259 1.00 0.00 S ATOM 0 HA CYS A 15 -0.452 9.658 -0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.566 7.345 -1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.812 7.758 -2.020 1.00 0.00 H new ATOM 0 HG CYS A 15 1.584 6.162 0.234 1.00 0.00 H new ATOM 273 N PHE A 16 1.597 10.961 -0.255 1.00 0.00 N ATOM 274 CA PHE A 16 2.690 11.915 -0.391 1.00 0.00 C ATOM 275 C PHE A 16 3.978 11.202 -0.786 1.00 0.00 C ATOM 276 O PHE A 16 4.960 11.843 -1.169 1.00 0.00 O ATOM 277 CB PHE A 16 2.943 12.753 0.888 1.00 0.00 C ATOM 278 CG PHE A 16 2.444 14.164 0.754 1.00 0.00 C ATOM 279 CD1 PHE A 16 3.043 15.112 -0.074 1.00 0.00 C ATOM 280 CD2 PHE A 16 1.294 14.506 1.469 1.00 0.00 C ATOM 281 CE1 PHE A 16 2.478 16.383 -0.225 1.00 0.00 C ATOM 282 CE2 PHE A 16 0.718 15.759 1.336 1.00 0.00 C ATOM 283 CZ PHE A 16 1.297 16.692 0.473 1.00 0.00 C ATOM 0 H PHE A 16 1.283 10.799 0.702 1.00 0.00 H new ATOM 0 HA PHE A 16 2.383 12.607 -1.175 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.452 12.275 1.736 1.00 0.00 H new ATOM 0 HB3 PHE A 16 4.011 12.767 1.105 1.00 0.00 H new ATOM 0 HD1 PHE A 16 3.951 14.863 -0.603 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.847 13.783 2.135 1.00 0.00 H new ATOM 0 HE1 PHE A 16 2.942 17.116 -0.868 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -0.171 16.012 1.895 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.834 17.659 0.341 1.00 0.00 H new ATOM 293 N ASN A 17 4.026 9.901 -0.521 1.00 0.00 N ATOM 294 CA ASN A 17 5.312 9.195 -0.443 1.00 0.00 C ATOM 295 C ASN A 17 5.569 8.436 -1.735 1.00 0.00 C ATOM 296 O ASN A 17 6.668 8.470 -2.289 1.00 0.00 O ATOM 297 CB ASN A 17 5.366 8.333 0.818 1.00 0.00 C ATOM 298 CG ASN A 17 6.745 7.772 1.102 1.00 0.00 C ATOM 299 OD1 ASN A 17 7.569 8.432 1.763 1.00 0.00 O ATOM 300 ND2 ASN A 17 7.108 6.722 0.353 1.00 0.00 N ATOM 0 H ASN A 17 3.206 9.316 -0.358 1.00 0.00 H new ATOM 0 HA ASN A 17 6.132 9.907 -0.348 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.041 8.929 1.671 1.00 0.00 H new ATOM 0 HB3 ASN A 17 4.660 7.509 0.717 1.00 0.00 H new ATOM 0 HD21 ASN A 17 8.087 6.440 0.311 1.00 0.00 H new ATOM 0 HD22 ASN A 17 6.405 6.205 -0.175 1.00 0.00 H new ATOM 307 N CYS A 18 4.616 7.566 -2.080 1.00 0.00 N ATOM 308 CA CYS A 18 4.721 6.783 -3.302 1.00 0.00 C ATOM 309 C CYS A 18 4.086 7.520 -4.473 1.00 0.00 C ATOM 310 O CYS A 18 4.343 7.211 -5.636 1.00 0.00 O ATOM 311 CB CYS A 18 4.153 5.380 -3.124 1.00 0.00 C ATOM 312 SG CYS A 18 2.431 5.309 -2.586 1.00 0.00 S ATOM 0 H CYS A 18 3.773 7.391 -1.533 1.00 0.00 H new ATOM 0 HA CYS A 18 5.779 6.658 -3.532 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.243 4.846 -4.070 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.766 4.847 -2.397 1.00 0.00 H new ATOM 0 HG CYS A 18 2.373 4.828 -1.380 1.00 0.00 H new ATOM 317 N GLY A 19 3.107 8.362 -4.150 1.00 0.00 N ATOM 318 CA GLY A 19 2.376 9.103 -5.166 1.00 0.00 C ATOM 319 C GLY A 19 1.059 8.406 -5.492 1.00 0.00 C ATOM 320 O GLY A 19 0.162 8.995 -6.094 1.00 0.00 O ATOM 0 H GLY A 19 2.805 8.546 -3.193 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.181 10.116 -4.815 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.982 9.189 -6.068 1.00 0.00 H new ATOM 324 N LYS A 20 1.073 7.082 -5.341 1.00 0.00 N ATOM 325 CA LYS A 20 -0.082 6.266 -5.687 1.00 0.00 C ATOM 326 C LYS A 20 -1.227 6.524 -4.713 1.00 0.00 C ATOM 327 O LYS A 20 -1.031 7.113 -3.649 1.00 0.00 O ATOM 328 CB LYS A 20 0.255 4.774 -5.684 1.00 0.00 C ATOM 329 CG LYS A 20 0.599 4.215 -7.066 1.00 0.00 C ATOM 330 CD LYS A 20 0.543 2.701 -7.128 1.00 0.00 C ATOM 331 CE LYS A 20 0.624 2.136 -8.488 1.00 0.00 C ATOM 332 NZ LYS A 20 1.311 0.838 -8.506 1.00 0.00 N ATOM 0 H LYS A 20 1.870 6.556 -4.982 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.384 6.548 -6.696 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.097 4.603 -5.013 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.592 4.221 -5.279 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.092 4.628 -7.800 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.598 4.547 -7.347 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.361 2.296 -6.532 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.385 2.366 -6.665 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.382 2.019 -8.892 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.150 2.834 -9.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.346 0.477 -9.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.279 0.953 -8.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.795 0.164 -7.905 1.00 0.00 H new ATOM 346 N GLU A 21 -2.445 6.286 -5.193 1.00 0.00 N ATOM 347 CA GLU A 21 -3.642 6.663 -4.455 1.00 0.00 C ATOM 348 C GLU A 21 -4.234 5.450 -3.746 1.00 0.00 C ATOM 349 O GLU A 21 -4.292 4.356 -4.308 1.00 0.00 O ATOM 350 CB GLU A 21 -4.636 7.258 -5.463 1.00 0.00 C ATOM 351 CG GLU A 21 -5.472 6.494 -6.317 1.00 0.00 C ATOM 352 CD GLU A 21 -5.129 6.478 -7.777 1.00 0.00 C ATOM 353 OE1 GLU A 21 -4.139 5.942 -8.242 1.00 0.00 O ATOM 354 OE2 GLU A 21 -5.992 7.058 -8.470 1.00 0.00 O ATOM 0 H GLU A 21 -2.626 5.834 -6.089 1.00 0.00 H new ATOM 0 HA GLU A 21 -3.407 7.398 -3.685 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -5.301 7.901 -4.887 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -4.052 7.907 -6.115 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.471 5.465 -5.958 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.491 6.866 -6.213 1.00 0.00 H new ATOM 361 N GLY A 22 -4.870 5.712 -2.607 1.00 0.00 N ATOM 362 CA GLY A 22 -5.666 4.698 -1.928 1.00 0.00 C ATOM 363 C GLY A 22 -5.334 4.667 -0.441 1.00 0.00 C ATOM 364 O GLY A 22 -6.086 4.122 0.366 1.00 0.00 O ATOM 0 H GLY A 22 -4.849 6.617 -2.137 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.727 4.907 -2.066 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.474 3.720 -2.370 1.00 0.00 H new ATOM 368 N HIS A 23 -4.081 5.009 -0.138 1.00 0.00 N ATOM 369 CA HIS A 23 -3.606 4.993 1.239 1.00 0.00 C ATOM 370 C HIS A 23 -2.943 6.318 1.589 1.00 0.00 C ATOM 371 O HIS A 23 -2.557 7.092 0.716 1.00 0.00 O ATOM 372 CB HIS A 23 -2.614 3.836 1.536 1.00 0.00 C ATOM 373 CG HIS A 23 -1.368 3.922 0.708 1.00 0.00 C ATOM 374 ND1 HIS A 23 -1.214 3.333 -0.521 1.00 0.00 N ATOM 375 CD2 HIS A 23 -0.232 4.632 0.928 1.00 0.00 C ATOM 376 CE1 HIS A 23 -0.035 3.670 -1.020 1.00 0.00 C ATOM 377 NE2 HIS A 23 0.579 4.455 -0.162 1.00 0.00 N ATOM 0 H HIS A 23 -3.384 5.298 -0.824 1.00 0.00 H new ATOM 0 HA HIS A 23 -4.489 4.832 1.857 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -2.346 3.853 2.592 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -3.106 2.882 1.348 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -1.899 2.731 -0.978 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -0.009 5.227 1.801 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.358 3.353 -1.975 1.00 0.00 H new ATOM 385 N ILE A 24 -2.806 6.562 2.891 1.00 0.00 N ATOM 386 CA ILE A 24 -2.054 7.717 3.366 1.00 0.00 C ATOM 387 C ILE A 24 -0.622 7.320 3.698 1.00 0.00 C ATOM 388 O ILE A 24 -0.292 6.143 3.822 1.00 0.00 O ATOM 389 CB ILE A 24 -2.782 8.371 4.602 1.00 0.00 C ATOM 390 CG1 ILE A 24 -2.876 7.328 5.746 1.00 0.00 C ATOM 391 CG2 ILE A 24 -4.160 8.963 4.238 1.00 0.00 C ATOM 392 CD1 ILE A 24 -3.513 7.863 7.050 1.00 0.00 C ATOM 0 H ILE A 24 -3.203 5.980 3.629 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.010 8.465 2.574 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.189 9.220 4.942 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.457 6.475 5.396 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.874 6.961 5.970 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.615 9.400 5.127 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -4.035 9.735 3.478 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.804 8.174 3.851 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.539 7.068 7.795 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.921 8.696 7.429 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.529 8.202 6.846 1.00 0.00 H new ATOM 404 N ALA A 25 0.229 8.327 3.870 1.00 0.00 N ATOM 405 CA ALA A 25 1.681 8.088 3.818 1.00 0.00 C ATOM 406 C ALA A 25 2.172 7.549 5.150 1.00 0.00 C ATOM 407 O ALA A 25 3.060 6.688 5.194 1.00 0.00 O ATOM 408 CB ALA A 25 2.360 9.414 3.461 1.00 0.00 C ATOM 0 H ALA A 25 -0.044 9.294 4.043 1.00 0.00 H new ATOM 0 HA ALA A 25 1.925 7.340 3.063 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.439 9.269 3.415 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.998 9.759 2.492 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.126 10.159 4.222 1.00 0.00 H new ATOM 414 N LYS A 26 1.382 7.802 6.193 1.00 0.00 N ATOM 415 CA LYS A 26 1.619 7.210 7.500 1.00 0.00 C ATOM 416 C LYS A 26 1.568 5.688 7.423 1.00 0.00 C ATOM 417 O LYS A 26 1.998 4.995 8.346 1.00 0.00 O ATOM 418 CB LYS A 26 0.596 7.691 8.534 1.00 0.00 C ATOM 419 CG LYS A 26 1.066 8.892 9.355 1.00 0.00 C ATOM 420 CD LYS A 26 0.034 9.368 10.360 1.00 0.00 C ATOM 421 CE LYS A 26 -0.220 8.435 11.474 1.00 0.00 C ATOM 422 NZ LYS A 26 0.954 8.279 12.342 1.00 0.00 N ATOM 0 H LYS A 26 0.569 8.417 6.153 1.00 0.00 H new ATOM 0 HA LYS A 26 2.613 7.529 7.815 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.329 7.953 8.021 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.363 6.869 9.211 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.983 8.627 9.882 1.00 0.00 H new ATOM 0 HG3 LYS A 26 1.312 9.712 8.680 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.361 10.323 10.772 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.905 9.551 9.837 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -1.062 8.797 12.065 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.506 7.462 11.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.685 7.754 13.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.695 7.755 11.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 1.315 9.217 12.609 1.00 0.00 H new ATOM 436 N ASN A 27 0.761 5.202 6.479 1.00 0.00 N ATOM 437 CA ASN A 27 0.531 3.771 6.342 1.00 0.00 C ATOM 438 C ASN A 27 1.143 3.255 5.046 1.00 0.00 C ATOM 439 O ASN A 27 0.601 2.373 4.385 1.00 0.00 O ATOM 440 CB ASN A 27 -0.944 3.418 6.524 1.00 0.00 C ATOM 441 CG ASN A 27 -1.203 2.533 7.729 1.00 0.00 C ATOM 442 OD1 ASN A 27 -1.638 1.381 7.588 1.00 0.00 O ATOM 443 ND2 ASN A 27 -0.926 3.062 8.920 1.00 0.00 N ATOM 0 H ASN A 27 0.260 5.778 5.803 1.00 0.00 H new ATOM 0 HA ASN A 27 1.045 3.248 7.149 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.521 4.337 6.626 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.304 2.914 5.627 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -1.070 2.513 9.768 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -0.570 4.016 8.984 1.00 0.00 H new ATOM 450 N CYS A 28 2.321 3.786 4.725 1.00 0.00 N ATOM 451 CA CYS A 28 2.947 3.502 3.435 1.00 0.00 C ATOM 452 C CYS A 28 4.040 2.446 3.610 1.00 0.00 C ATOM 453 O CYS A 28 5.226 2.779 3.684 1.00 0.00 O ATOM 454 CB CYS A 28 3.484 4.789 2.814 1.00 0.00 C ATOM 455 SG CYS A 28 4.017 4.651 1.098 1.00 0.00 S ATOM 0 H CYS A 28 2.856 4.408 5.332 1.00 0.00 H new ATOM 0 HA CYS A 28 2.204 3.098 2.748 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.710 5.554 2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.326 5.138 3.412 1.00 0.00 H new ATOM 0 HG CYS A 28 4.931 3.732 1.000 1.00 0.00 H new ATOM 585 N CYS A 36 8.919 -13.697 -5.772 1.00 0.00 N ATOM 586 CA CYS A 36 9.855 -14.521 -5.015 1.00 0.00 C ATOM 587 C CYS A 36 11.290 -14.166 -5.382 1.00 0.00 C ATOM 588 O CYS A 36 11.756 -14.449 -6.484 1.00 0.00 O ATOM 589 CB CYS A 36 9.570 -16.007 -5.223 1.00 0.00 C ATOM 590 SG CYS A 36 10.390 -17.098 -4.034 1.00 0.00 S ATOM 0 HA CYS A 36 9.720 -14.314 -3.953 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.494 -16.170 -5.165 1.00 0.00 H new ATOM 0 HB3 CYS A 36 9.881 -16.287 -6.229 1.00 0.00 H new ATOM 0 HG CYS A 36 10.235 -18.335 -4.402 1.00 0.00 H new ATOM 595 N TRP A 37 12.019 -13.650 -4.394 1.00 0.00 N ATOM 596 CA TRP A 37 13.432 -13.356 -4.569 1.00 0.00 C ATOM 597 C TRP A 37 14.285 -14.592 -4.306 1.00 0.00 C ATOM 598 O TRP A 37 15.482 -14.604 -4.607 1.00 0.00 O ATOM 599 CB TRP A 37 13.866 -12.157 -3.725 1.00 0.00 C ATOM 600 CG TRP A 37 13.141 -11.993 -2.436 1.00 0.00 C ATOM 601 CD1 TRP A 37 12.110 -11.136 -2.162 1.00 0.00 C ATOM 602 CD2 TRP A 37 13.382 -12.723 -1.222 1.00 0.00 C ATOM 603 NE1 TRP A 37 11.678 -11.307 -0.867 1.00 0.00 N ATOM 604 CE2 TRP A 37 12.444 -12.267 -0.269 1.00 0.00 C ATOM 605 CE3 TRP A 37 14.282 -13.724 -0.873 1.00 0.00 C ATOM 606 CZ2 TRP A 37 12.396 -12.773 1.022 1.00 0.00 C ATOM 607 CZ3 TRP A 37 14.238 -14.223 0.413 1.00 0.00 C ATOM 608 CH2 TRP A 37 13.314 -13.760 1.345 1.00 0.00 C ATOM 0 H TRP A 37 11.652 -13.429 -3.468 1.00 0.00 H new ATOM 0 HA TRP A 37 13.590 -13.074 -5.610 1.00 0.00 H new ATOM 0 HB2 TRP A 37 14.932 -12.248 -3.515 1.00 0.00 H new ATOM 0 HB3 TRP A 37 13.734 -11.250 -4.316 1.00 0.00 H new ATOM 0 HD1 TRP A 37 11.695 -10.427 -2.862 1.00 0.00 H new ATOM 0 HE1 TRP A 37 10.911 -10.800 -0.426 1.00 0.00 H new ATOM 0 HE3 TRP A 37 14.997 -14.101 -1.590 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 11.676 -12.414 1.743 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 14.938 -14.992 0.703 1.00 0.00 H new ATOM 0 HH2 TRP A 37 13.312 -14.178 2.341 1.00 0.00 H new ATOM 619 N LYS A 38 13.754 -15.474 -3.460 1.00 0.00 N ATOM 620 CA LYS A 38 14.524 -16.589 -2.930 1.00 0.00 C ATOM 621 C LYS A 38 14.992 -17.498 -4.065 1.00 0.00 C ATOM 622 O LYS A 38 16.146 -17.930 -4.086 1.00 0.00 O ATOM 623 CB LYS A 38 13.716 -17.416 -1.930 1.00 0.00 C ATOM 624 CG LYS A 38 14.512 -17.854 -0.699 1.00 0.00 C ATOM 625 CD LYS A 38 15.825 -18.528 -1.047 1.00 0.00 C ATOM 626 CE LYS A 38 16.642 -18.927 0.115 1.00 0.00 C ATOM 627 NZ LYS A 38 16.909 -17.798 1.015 1.00 0.00 N ATOM 0 H LYS A 38 12.790 -15.434 -3.129 1.00 0.00 H new ATOM 0 HA LYS A 38 15.384 -16.166 -2.411 1.00 0.00 H new ATOM 0 HB2 LYS A 38 12.854 -16.833 -1.604 1.00 0.00 H new ATOM 0 HB3 LYS A 38 13.330 -18.302 -2.434 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.712 -16.983 -0.075 1.00 0.00 H new ATOM 0 HG3 LYS A 38 13.905 -18.539 -0.106 1.00 0.00 H new ATOM 0 HD2 LYS A 38 15.615 -19.413 -1.647 1.00 0.00 H new ATOM 0 HD3 LYS A 38 16.410 -17.852 -1.670 1.00 0.00 H new ATOM 0 HE2 LYS A 38 16.129 -19.715 0.665 1.00 0.00 H new ATOM 0 HE3 LYS A 38 17.587 -19.344 -0.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 17.656 -18.061 1.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 17.218 -16.976 0.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 16.042 -17.557 1.536 1.00 0.00 H new ATOM 641 N CYS A 39 14.193 -17.531 -5.129 1.00 0.00 N ATOM 642 CA CYS A 39 14.623 -18.120 -6.389 1.00 0.00 C ATOM 643 C CYS A 39 14.834 -17.042 -7.443 1.00 0.00 C ATOM 644 O CYS A 39 15.814 -17.053 -8.185 1.00 0.00 O ATOM 645 CB CYS A 39 13.650 -19.198 -6.861 1.00 0.00 C ATOM 646 SG CYS A 39 11.933 -18.655 -7.012 1.00 0.00 S ATOM 0 H CYS A 39 13.245 -17.156 -5.141 1.00 0.00 H new ATOM 0 HA CYS A 39 15.582 -18.611 -6.225 1.00 0.00 H new ATOM 0 HB2 CYS A 39 13.985 -19.571 -7.829 1.00 0.00 H new ATOM 0 HB3 CYS A 39 13.692 -20.035 -6.165 1.00 0.00 H new ATOM 0 HG CYS A 39 11.206 -19.260 -6.120 1.00 0.00 H new ATOM 651 N GLY A 40 13.840 -16.163 -7.566 1.00 0.00 N ATOM 652 CA GLY A 40 13.967 -15.005 -8.445 1.00 0.00 C ATOM 653 C GLY A 40 12.645 -14.722 -9.147 1.00 0.00 C ATOM 654 O GLY A 40 12.442 -13.646 -9.710 1.00 0.00 O ATOM 0 H GLY A 40 12.949 -16.230 -7.074 1.00 0.00 H new ATOM 0 HA2 GLY A 40 14.272 -14.133 -7.866 1.00 0.00 H new ATOM 0 HA3 GLY A 40 14.747 -15.186 -9.185 1.00 0.00 H new ATOM 658 N LYS A 41 11.817 -15.758 -9.246 1.00 0.00 N ATOM 659 CA LYS A 41 10.612 -15.694 -10.064 1.00 0.00 C ATOM 660 C LYS A 41 9.598 -14.742 -9.440 1.00 0.00 C ATOM 661 O LYS A 41 9.655 -14.451 -8.244 1.00 0.00 O ATOM 662 CB LYS A 41 9.968 -17.071 -10.231 1.00 0.00 C ATOM 663 CG LYS A 41 10.394 -17.803 -11.505 1.00 0.00 C ATOM 664 CD LYS A 41 11.836 -18.270 -11.469 1.00 0.00 C ATOM 665 CE LYS A 41 12.010 -19.731 -11.367 1.00 0.00 C ATOM 666 NZ LYS A 41 13.418 -20.130 -11.494 1.00 0.00 N ATOM 0 H LYS A 41 11.959 -16.649 -8.771 1.00 0.00 H new ATOM 0 HA LYS A 41 10.909 -15.329 -11.047 1.00 0.00 H new ATOM 0 HB2 LYS A 41 10.221 -17.687 -9.368 1.00 0.00 H new ATOM 0 HB3 LYS A 41 8.884 -16.957 -10.234 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.743 -18.664 -11.657 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.254 -17.142 -12.361 1.00 0.00 H new ATOM 0 HD2 LYS A 41 12.339 -17.920 -12.370 1.00 0.00 H new ATOM 0 HD3 LYS A 41 12.335 -17.799 -10.622 1.00 0.00 H new ATOM 0 HE2 LYS A 41 11.621 -20.076 -10.409 1.00 0.00 H new ATOM 0 HE3 LYS A 41 11.423 -20.221 -12.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 13.494 -21.164 -11.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 13.783 -19.824 -12.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 13.975 -19.684 -10.737 1.00 0.00 H new ATOM 680 N GLU A 42 8.558 -14.432 -10.210 1.00 0.00 N ATOM 681 CA GLU A 42 7.406 -13.714 -9.682 1.00 0.00 C ATOM 682 C GLU A 42 6.121 -14.483 -9.971 1.00 0.00 C ATOM 683 O GLU A 42 5.038 -13.902 -10.041 1.00 0.00 O ATOM 684 CB GLU A 42 7.386 -12.329 -10.344 1.00 0.00 C ATOM 685 CG GLU A 42 8.444 -11.387 -10.275 1.00 0.00 C ATOM 686 CD GLU A 42 9.240 -11.158 -11.526 1.00 0.00 C ATOM 687 OE1 GLU A 42 10.199 -11.831 -11.860 1.00 0.00 O ATOM 688 OE2 GLU A 42 8.761 -10.241 -12.227 1.00 0.00 O ATOM 0 H GLU A 42 8.491 -14.667 -11.200 1.00 0.00 H new ATOM 0 HA GLU A 42 7.477 -13.609 -8.599 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.208 -12.505 -11.405 1.00 0.00 H new ATOM 0 HB3 GLU A 42 6.504 -11.821 -9.953 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.025 -10.431 -9.961 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.131 -11.707 -9.491 1.00 0.00 H new ATOM 695 N GLY A 43 6.228 -15.808 -9.920 1.00 0.00 N ATOM 696 CA GLY A 43 5.055 -16.670 -9.969 1.00 0.00 C ATOM 697 C GLY A 43 4.504 -16.901 -8.566 1.00 0.00 C ATOM 698 O GLY A 43 3.383 -17.382 -8.399 1.00 0.00 O ATOM 0 H GLY A 43 7.115 -16.306 -9.845 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.289 -16.216 -10.597 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.317 -17.625 -10.425 1.00 0.00 H new ATOM 702 N HIS A 44 5.382 -16.751 -7.578 1.00 0.00 N ATOM 703 CA HIS A 44 5.077 -17.184 -6.218 1.00 0.00 C ATOM 704 C HIS A 44 5.842 -16.338 -5.209 1.00 0.00 C ATOM 705 O HIS A 44 6.445 -15.322 -5.559 1.00 0.00 O ATOM 706 CB HIS A 44 5.390 -18.682 -5.965 1.00 0.00 C ATOM 707 CG HIS A 44 6.841 -19.006 -6.148 1.00 0.00 C ATOM 708 ND1 HIS A 44 7.393 -19.447 -7.324 1.00 0.00 N ATOM 709 CD2 HIS A 44 7.864 -18.925 -5.261 1.00 0.00 C ATOM 710 CE1 HIS A 44 8.706 -19.545 -7.175 1.00 0.00 C ATOM 711 NE2 HIS A 44 9.021 -19.199 -5.945 1.00 0.00 N ATOM 0 H HIS A 44 6.306 -16.335 -7.693 1.00 0.00 H new ATOM 0 HA HIS A 44 4.002 -17.050 -6.093 1.00 0.00 H new ATOM 0 HB2 HIS A 44 5.087 -18.947 -4.952 1.00 0.00 H new ATOM 0 HB3 HIS A 44 4.796 -19.293 -6.645 1.00 0.00 H new ATOM 0 HD1 HIS A 44 6.876 -19.664 -8.176 1.00 0.00 H new ATOM 0 HD2 HIS A 44 7.783 -18.688 -4.210 1.00 0.00 H new ATOM 0 HE1 HIS A 44 9.403 -19.858 -7.938 1.00 0.00 H new ATOM 719 N GLN A 45 5.653 -16.665 -3.933 1.00 0.00 N ATOM 720 CA GLN A 45 6.235 -15.880 -2.854 1.00 0.00 C ATOM 721 C GLN A 45 6.961 -16.788 -1.867 1.00 0.00 C ATOM 722 O GLN A 45 6.746 -18.000 -1.845 1.00 0.00 O ATOM 723 CB GLN A 45 5.204 -15.004 -2.139 1.00 0.00 C ATOM 724 CG GLN A 45 5.710 -13.614 -1.804 1.00 0.00 C ATOM 725 CD GLN A 45 6.051 -13.445 -0.343 1.00 0.00 C ATOM 726 OE1 GLN A 45 5.389 -13.974 0.545 1.00 0.00 O ATOM 727 NE2 GLN A 45 7.168 -12.762 -0.099 1.00 0.00 N ATOM 0 H GLN A 45 5.103 -17.466 -3.624 1.00 0.00 H new ATOM 0 HA GLN A 45 6.958 -15.200 -3.305 1.00 0.00 H new ATOM 0 HB2 GLN A 45 4.317 -14.916 -2.767 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.895 -15.500 -1.219 1.00 0.00 H new ATOM 0 HG2 GLN A 45 6.594 -13.401 -2.405 1.00 0.00 H new ATOM 0 HG3 GLN A 45 4.952 -12.881 -2.081 1.00 0.00 H new ATOM 0 HE21 GLN A 45 7.686 -12.339 -0.869 1.00 0.00 H new ATOM 0 HE22 GLN A 45 7.506 -12.662 0.858 1.00 0.00 H new ATOM 736 N MET A 46 7.955 -16.217 -1.192 1.00 0.00 N ATOM 737 CA MET A 46 8.852 -16.997 -0.352 1.00 0.00 C ATOM 738 C MET A 46 8.075 -17.669 0.775 1.00 0.00 C ATOM 739 O MET A 46 8.214 -18.872 1.007 1.00 0.00 O ATOM 740 CB MET A 46 9.994 -16.132 0.181 1.00 0.00 C ATOM 741 CG MET A 46 11.279 -16.897 0.266 1.00 0.00 C ATOM 742 SD MET A 46 11.264 -17.948 1.759 1.00 0.00 S ATOM 743 CE MET A 46 12.539 -17.125 2.731 1.00 0.00 C ATOM 0 H MET A 46 8.158 -15.218 -1.212 1.00 0.00 H new ATOM 0 HA MET A 46 9.302 -17.783 -0.959 1.00 0.00 H new ATOM 0 HB2 MET A 46 10.128 -15.267 -0.469 1.00 0.00 H new ATOM 0 HB3 MET A 46 9.732 -15.752 1.168 1.00 0.00 H new ATOM 0 HG2 MET A 46 11.407 -17.513 -0.624 1.00 0.00 H new ATOM 0 HG3 MET A 46 12.123 -16.208 0.302 1.00 0.00 H new ATOM 0 HE1 MET A 46 12.661 -17.641 3.683 1.00 0.00 H new ATOM 0 HE2 MET A 46 13.482 -17.144 2.185 1.00 0.00 H new ATOM 0 HE3 MET A 46 12.247 -16.091 2.914 1.00 0.00 H new ATOM 753 N LYS A 47 7.026 -16.976 1.224 1.00 0.00 N ATOM 754 CA LYS A 47 6.175 -17.497 2.282 1.00 0.00 C ATOM 755 C LYS A 47 5.516 -18.802 1.849 1.00 0.00 C ATOM 756 O LYS A 47 5.231 -19.671 2.674 1.00 0.00 O ATOM 757 CB LYS A 47 5.084 -16.498 2.679 1.00 0.00 C ATOM 758 CG LYS A 47 4.199 -16.973 3.831 1.00 0.00 C ATOM 759 CD LYS A 47 4.535 -16.311 5.153 1.00 0.00 C ATOM 760 CE LYS A 47 5.374 -17.122 6.054 1.00 0.00 C ATOM 761 NZ LYS A 47 4.866 -17.121 7.433 1.00 0.00 N ATOM 0 H LYS A 47 6.751 -16.059 0.871 1.00 0.00 H new ATOM 0 HA LYS A 47 6.817 -17.674 3.145 1.00 0.00 H new ATOM 0 HB2 LYS A 47 5.553 -15.555 2.959 1.00 0.00 H new ATOM 0 HB3 LYS A 47 4.456 -16.296 1.811 1.00 0.00 H new ATOM 0 HG2 LYS A 47 3.156 -16.772 3.586 1.00 0.00 H new ATOM 0 HG3 LYS A 47 4.300 -18.053 3.937 1.00 0.00 H new ATOM 0 HD2 LYS A 47 5.046 -15.370 4.952 1.00 0.00 H new ATOM 0 HD3 LYS A 47 3.606 -16.066 5.667 1.00 0.00 H new ATOM 0 HE2 LYS A 47 5.416 -18.147 5.685 1.00 0.00 H new ATOM 0 HE3 LYS A 47 6.394 -16.737 6.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 5.486 -17.703 8.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 4.849 -16.147 7.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 3.903 -17.513 7.448 1.00 0.00 H new ATOM 775 N ASP A 48 5.572 -19.049 0.539 1.00 0.00 N ATOM 776 CA ASP A 48 5.023 -20.276 -0.021 1.00 0.00 C ATOM 777 C ASP A 48 6.143 -21.170 -0.547 1.00 0.00 C ATOM 778 O ASP A 48 5.920 -22.347 -0.839 1.00 0.00 O ATOM 779 CB ASP A 48 3.923 -19.988 -1.039 1.00 0.00 C ATOM 780 CG ASP A 48 3.082 -21.206 -1.375 1.00 0.00 C ATOM 781 OD1 ASP A 48 2.204 -21.519 -0.542 1.00 0.00 O ATOM 782 OD2 ASP A 48 3.278 -21.843 -2.420 1.00 0.00 O ATOM 0 H ASP A 48 5.989 -18.419 -0.146 1.00 0.00 H new ATOM 0 HA ASP A 48 4.530 -20.839 0.771 1.00 0.00 H new ATOM 0 HB2 ASP A 48 3.274 -19.203 -0.650 1.00 0.00 H new ATOM 0 HB3 ASP A 48 4.375 -19.604 -1.953 1.00 0.00 H new ATOM 787 N CYS A 49 7.257 -20.538 -0.909 1.00 0.00 N ATOM 788 CA CYS A 49 8.277 -21.191 -1.719 1.00 0.00 C ATOM 789 C CYS A 49 8.965 -22.296 -0.913 1.00 0.00 C ATOM 790 O CYS A 49 9.964 -22.037 -0.235 1.00 0.00 O ATOM 791 CB CYS A 49 9.288 -20.186 -2.261 1.00 0.00 C ATOM 792 SG CYS A 49 10.335 -20.828 -3.592 1.00 0.00 S ATOM 0 H CYS A 49 7.474 -19.575 -0.653 1.00 0.00 H new ATOM 0 HA CYS A 49 7.789 -21.647 -2.580 1.00 0.00 H new ATOM 0 HB2 CYS A 49 8.752 -19.310 -2.626 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.925 -19.851 -1.442 1.00 0.00 H new ATOM 0 HG CYS A 49 9.947 -20.330 -4.728 1.00 0.00 H new