USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 329 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 46 SER OG : rot 180:sc= -0.0438 USER MOD Set 1.2: A 47 ASN : amide:sc= 0 X(o=-0.044,f=-0.044) USER MOD Set 2.1: A 32 CYS SG : rot 161:sc= -0.427 USER MOD Set 2.2: A 35 CYS SG : rot -107:sc= 0.0012 USER MOD Set 2.3: A 51 HIS : no HE2:sc= -2! C(o=-3!,f=-7.5!) USER MOD Set 2.4: A 55 ASN :FLIP amide:sc= -0.201 F(o=-4.7,f=-3) USER MOD Set 2.5: A 56 HIS : no HE2:sc= -0.382 X(o=-3,f=-3.4) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -5:sc= -0.021 USER MOD Single : A 31 TYR OH : rot 175:sc= -0.161 USER MOD Single : A 36 MET CE :methyl -118:sc= -0.723 (180deg=-2.98!) USER MOD Single : A 38 GLN : amide:sc= -0.0152 K(o=-0.015,f=-0.82) USER MOD Single : A 41 TYR OH : rot -108:sc= 1.07 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -0.915 K(o=-0.91,f=-7.1!) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot -143:sc= 1.07 USER MOD Single : A 50 TYR OH : rot 165:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N LYS A 9 -4.434 -2.612 1.261 1.00 0.00 N ATOM 78 CA LYS A 9 -3.885 -1.609 0.357 1.00 0.00 C ATOM 79 C LYS A 9 -3.428 -0.374 1.126 1.00 0.00 C ATOM 80 O LYS A 9 -3.598 0.755 0.666 1.00 0.00 O ATOM 81 CB LYS A 9 -4.928 -1.212 -0.691 1.00 0.00 C ATOM 82 CG LYS A 9 -4.326 -0.799 -2.023 1.00 0.00 C ATOM 83 CD LYS A 9 -5.335 -0.920 -3.152 1.00 0.00 C ATOM 84 CE LYS A 9 -4.647 -0.997 -4.507 1.00 0.00 C ATOM 85 NZ LYS A 9 -5.439 -1.793 -5.486 1.00 0.00 N ATOM 0 HA LYS A 9 -3.020 -2.044 -0.145 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.606 -2.050 -0.853 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.527 -0.389 -0.302 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.971 0.230 -1.960 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.459 -1.423 -2.240 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.946 -1.810 -3.002 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.009 -0.064 -3.133 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.496 0.010 -4.895 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.660 -1.445 -4.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.937 -1.822 -6.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.562 -2.761 -5.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.371 -1.352 -5.619 1.00 0.00 H new ATOM 99 N VAL A 10 -2.846 -0.596 2.301 1.00 0.00 N ATOM 100 CA VAL A 10 -2.362 0.499 3.133 1.00 0.00 C ATOM 101 C VAL A 10 -0.842 0.603 3.075 1.00 0.00 C ATOM 102 O VAL A 10 -0.274 1.672 3.296 1.00 0.00 O ATOM 103 CB VAL A 10 -2.797 0.324 4.600 1.00 0.00 C ATOM 104 CG1 VAL A 10 -2.058 -0.840 5.241 1.00 0.00 C ATOM 105 CG2 VAL A 10 -2.566 1.609 5.381 1.00 0.00 C ATOM 0 H VAL A 10 -2.699 -1.524 2.698 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.802 1.415 2.738 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.864 0.101 4.620 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.378 -0.948 6.277 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.280 -1.757 4.695 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.985 -0.651 5.211 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.879 1.467 6.415 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.507 1.866 5.354 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.146 2.416 4.934 1.00 0.00 H new ATOM 115 N TRP A 11 -0.189 -0.514 2.774 1.00 0.00 N ATOM 116 CA TRP A 11 1.266 -0.549 2.686 1.00 0.00 C ATOM 117 C TRP A 11 1.738 -0.115 1.303 1.00 0.00 C ATOM 118 O TRP A 11 2.778 -0.566 0.821 1.00 0.00 O ATOM 119 CB TRP A 11 1.783 -1.954 2.998 1.00 0.00 C ATOM 120 CG TRP A 11 1.189 -2.544 4.241 1.00 0.00 C ATOM 121 CD1 TRP A 11 0.123 -3.394 4.316 1.00 0.00 C ATOM 122 CD2 TRP A 11 1.626 -2.325 5.587 1.00 0.00 C ATOM 123 NE1 TRP A 11 -0.130 -3.717 5.627 1.00 0.00 N ATOM 124 CE2 TRP A 11 0.779 -3.075 6.426 1.00 0.00 C ATOM 125 CE3 TRP A 11 2.651 -1.571 6.164 1.00 0.00 C ATOM 126 CZ2 TRP A 11 0.927 -3.090 7.811 1.00 0.00 C ATOM 127 CZ3 TRP A 11 2.796 -1.586 7.538 1.00 0.00 C ATOM 128 CH2 TRP A 11 1.939 -2.342 8.349 1.00 0.00 C ATOM 0 H TRP A 11 -0.644 -1.407 2.587 1.00 0.00 H new ATOM 0 HA TRP A 11 1.667 0.149 3.421 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.566 -2.609 2.154 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.867 -1.919 3.103 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -0.439 -3.759 3.469 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.874 -4.334 5.953 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.318 -0.987 5.547 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.267 -3.671 8.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.583 -1.005 7.995 1.00 0.00 H new ATOM 0 HH2 TRP A 11 2.080 -2.334 9.420 1.00 0.00 H new ATOM 139 N LYS A 12 0.968 0.762 0.668 1.00 0.00 N ATOM 140 CA LYS A 12 1.308 1.258 -0.661 1.00 0.00 C ATOM 141 C LYS A 12 2.005 2.612 -0.574 1.00 0.00 C ATOM 142 O LYS A 12 2.907 2.908 -1.357 1.00 0.00 O ATOM 143 CB LYS A 12 0.048 1.376 -1.521 1.00 0.00 C ATOM 144 CG LYS A 12 0.249 2.194 -2.785 1.00 0.00 C ATOM 145 CD LYS A 12 0.913 1.377 -3.880 1.00 0.00 C ATOM 146 CE LYS A 12 -0.105 0.556 -4.657 1.00 0.00 C ATOM 147 NZ LYS A 12 0.473 0.002 -5.913 1.00 0.00 N ATOM 0 H LYS A 12 0.104 1.144 1.052 1.00 0.00 H new ATOM 0 HA LYS A 12 1.991 0.546 -1.124 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.290 0.377 -1.795 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.746 1.829 -0.927 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.714 2.562 -3.138 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.861 3.068 -2.560 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.442 2.042 -4.562 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.658 0.714 -3.440 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.466 -0.261 -4.032 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.967 1.179 -4.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.251 -0.551 -6.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.795 0.782 -6.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.280 -0.613 -5.682 1.00 0.00 H new ATOM 161 N TYR A 13 1.582 3.430 0.384 1.00 0.00 N ATOM 162 CA TYR A 13 2.165 4.753 0.573 1.00 0.00 C ATOM 163 C TYR A 13 3.350 4.695 1.532 1.00 0.00 C ATOM 164 O TYR A 13 4.380 5.328 1.304 1.00 0.00 O ATOM 165 CB TYR A 13 1.111 5.726 1.104 1.00 0.00 C ATOM 166 CG TYR A 13 -0.188 5.693 0.332 1.00 0.00 C ATOM 167 CD1 TYR A 13 -0.380 6.504 -0.780 1.00 0.00 C ATOM 168 CD2 TYR A 13 -1.225 4.851 0.715 1.00 0.00 C ATOM 169 CE1 TYR A 13 -1.566 6.477 -1.488 1.00 0.00 C ATOM 170 CE2 TYR A 13 -2.414 4.817 0.012 1.00 0.00 C ATOM 171 CZ TYR A 13 -2.579 5.632 -1.088 1.00 0.00 C ATOM 172 OH TYR A 13 -3.763 5.602 -1.790 1.00 0.00 O ATOM 0 H TYR A 13 0.837 3.200 1.042 1.00 0.00 H new ATOM 0 HA TYR A 13 2.522 5.107 -0.394 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.908 5.494 2.149 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.515 6.738 1.075 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.412 7.167 -1.096 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.099 4.212 1.577 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.699 7.114 -2.350 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.210 4.156 0.322 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.748 6.292 -2.486 1.00 0.00 H new ATOM 182 N PHE A 14 3.195 3.928 2.607 1.00 0.00 N ATOM 183 CA PHE A 14 4.251 3.786 3.602 1.00 0.00 C ATOM 184 C PHE A 14 5.136 2.583 3.289 1.00 0.00 C ATOM 185 O PHE A 14 4.653 1.457 3.171 1.00 0.00 O ATOM 186 CB PHE A 14 3.646 3.638 5.000 1.00 0.00 C ATOM 187 CG PHE A 14 2.567 4.640 5.295 1.00 0.00 C ATOM 188 CD1 PHE A 14 1.297 4.487 4.762 1.00 0.00 C ATOM 189 CD2 PHE A 14 2.822 5.734 6.105 1.00 0.00 C ATOM 190 CE1 PHE A 14 0.301 5.406 5.032 1.00 0.00 C ATOM 191 CE2 PHE A 14 1.830 6.657 6.379 1.00 0.00 C ATOM 192 CZ PHE A 14 0.568 6.494 5.841 1.00 0.00 C ATOM 0 H PHE A 14 2.349 3.396 2.811 1.00 0.00 H new ATOM 0 HA PHE A 14 4.867 4.685 3.573 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.237 2.633 5.106 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.438 3.739 5.742 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.083 3.639 4.128 1.00 0.00 H new ATOM 0 HD2 PHE A 14 3.807 5.868 6.527 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.685 5.274 4.611 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.041 7.505 7.013 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.208 7.215 6.052 1.00 0.00 H new ATOM 202 N GLY A 15 6.435 2.831 3.153 1.00 0.00 N ATOM 203 CA GLY A 15 7.367 1.759 2.854 1.00 0.00 C ATOM 204 C GLY A 15 8.209 1.371 4.053 1.00 0.00 C ATOM 205 O GLY A 15 8.425 2.179 4.957 1.00 0.00 O ATOM 0 H GLY A 15 6.859 3.754 3.244 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.813 0.887 2.505 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.022 2.068 2.039 1.00 0.00 H new ATOM 435 N ILE A 30 7.329 2.230 10.944 1.00 0.00 N ATOM 436 CA ILE A 30 6.905 2.566 9.590 1.00 0.00 C ATOM 437 C ILE A 30 7.153 4.039 9.285 1.00 0.00 C ATOM 438 O ILE A 30 6.849 4.912 10.098 1.00 0.00 O ATOM 439 CB ILE A 30 5.412 2.253 9.375 1.00 0.00 C ATOM 440 CG1 ILE A 30 5.092 0.834 9.848 1.00 0.00 C ATOM 441 CG2 ILE A 30 5.041 2.425 7.909 1.00 0.00 C ATOM 442 CD1 ILE A 30 5.734 -0.244 9.004 1.00 0.00 C ATOM 0 HA ILE A 30 7.499 1.953 8.912 1.00 0.00 H new ATOM 0 HB ILE A 30 4.821 2.954 9.964 1.00 0.00 H new ATOM 0 HG12 ILE A 30 5.423 0.721 10.880 1.00 0.00 H new ATOM 0 HG13 ILE A 30 4.011 0.693 9.842 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.983 2.200 7.773 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.236 3.453 7.602 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.638 1.745 7.301 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.464 -1.224 9.398 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.384 -0.157 7.975 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.818 -0.129 9.030 1.00 0.00 H new ATOM 454 N TYR A 31 7.707 4.308 8.108 1.00 0.00 N ATOM 455 CA TYR A 31 7.997 5.676 7.695 1.00 0.00 C ATOM 456 C TYR A 31 7.209 6.046 6.443 1.00 0.00 C ATOM 457 O TYR A 31 6.954 5.202 5.583 1.00 0.00 O ATOM 458 CB TYR A 31 9.495 5.846 7.438 1.00 0.00 C ATOM 459 CG TYR A 31 9.892 5.618 5.996 1.00 0.00 C ATOM 460 CD1 TYR A 31 10.188 4.343 5.530 1.00 0.00 C ATOM 461 CD2 TYR A 31 9.969 6.678 5.101 1.00 0.00 C ATOM 462 CE1 TYR A 31 10.551 4.130 4.214 1.00 0.00 C ATOM 463 CE2 TYR A 31 10.330 6.474 3.783 1.00 0.00 C ATOM 464 CZ TYR A 31 10.620 5.199 3.345 1.00 0.00 C ATOM 465 OH TYR A 31 10.980 4.991 2.033 1.00 0.00 O ATOM 0 H TYR A 31 7.964 3.597 7.423 1.00 0.00 H new ATOM 0 HA TYR A 31 7.695 6.344 8.502 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.794 6.852 7.734 1.00 0.00 H new ATOM 0 HB3 TYR A 31 10.045 5.151 8.072 1.00 0.00 H new ATOM 0 HD1 TYR A 31 10.133 3.504 6.208 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.743 7.678 5.441 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.779 3.133 3.868 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.385 7.308 3.100 1.00 0.00 H new ATOM 0 HH TYR A 31 10.902 5.832 1.535 1.00 0.00 H new ATOM 475 N CYS A 32 6.826 7.315 6.346 1.00 0.00 N ATOM 476 CA CYS A 32 6.067 7.800 5.199 1.00 0.00 C ATOM 477 C CYS A 32 7.001 8.267 4.086 1.00 0.00 C ATOM 478 O CYS A 32 7.658 9.301 4.206 1.00 0.00 O ATOM 479 CB CYS A 32 5.145 8.945 5.620 1.00 0.00 C ATOM 480 SG CYS A 32 4.129 9.618 4.265 1.00 0.00 S ATOM 0 H CYS A 32 7.029 8.026 7.048 1.00 0.00 H new ATOM 0 HA CYS A 32 5.463 6.976 4.820 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.486 8.594 6.414 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.750 9.749 6.040 1.00 0.00 H new ATOM 0 HG CYS A 32 3.120 10.270 4.762 1.00 0.00 H new ATOM 485 N ARG A 33 7.055 7.497 3.004 1.00 0.00 N ATOM 486 CA ARG A 33 7.909 7.830 1.871 1.00 0.00 C ATOM 487 C ARG A 33 7.239 8.866 0.972 1.00 0.00 C ATOM 488 O ARG A 33 7.318 8.782 -0.254 1.00 0.00 O ATOM 489 CB ARG A 33 8.234 6.573 1.063 1.00 0.00 C ATOM 490 CG ARG A 33 7.006 5.868 0.511 1.00 0.00 C ATOM 491 CD ARG A 33 7.338 5.065 -0.737 1.00 0.00 C ATOM 492 NE ARG A 33 8.052 3.831 -0.419 1.00 0.00 N ATOM 493 CZ ARG A 33 8.832 3.190 -1.283 1.00 0.00 C ATOM 494 NH1 ARG A 33 8.997 3.664 -2.510 1.00 0.00 N ATOM 495 NH2 ARG A 33 9.449 2.073 -0.919 1.00 0.00 N ATOM 0 H ARG A 33 6.517 6.638 2.889 1.00 0.00 H new ATOM 0 HA ARG A 33 8.835 8.254 2.259 1.00 0.00 H new ATOM 0 HB2 ARG A 33 8.890 6.843 0.235 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.788 5.878 1.695 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.593 5.206 1.272 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.237 6.604 0.277 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.418 4.825 -1.269 1.00 0.00 H new ATOM 0 HD3 ARG A 33 7.945 5.672 -1.408 1.00 0.00 H new ATOM 0 HE ARG A 33 7.946 3.440 0.517 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.525 4.523 -2.793 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.596 3.170 -3.171 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.325 1.706 0.024 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.048 1.581 -1.583 1.00 0.00 H new ATOM 509 N ILE A 34 6.580 9.841 1.590 1.00 0.00 N ATOM 510 CA ILE A 34 5.898 10.892 0.846 1.00 0.00 C ATOM 511 C ILE A 34 6.329 12.274 1.327 1.00 0.00 C ATOM 512 O ILE A 34 6.570 13.175 0.523 1.00 0.00 O ATOM 513 CB ILE A 34 4.368 10.771 0.975 1.00 0.00 C ATOM 514 CG1 ILE A 34 3.904 9.386 0.517 1.00 0.00 C ATOM 515 CG2 ILE A 34 3.680 11.860 0.166 1.00 0.00 C ATOM 516 CD1 ILE A 34 2.443 9.115 0.797 1.00 0.00 C ATOM 0 H ILE A 34 6.504 9.924 2.604 1.00 0.00 H new ATOM 0 HA ILE A 34 6.177 10.770 -0.201 1.00 0.00 H new ATOM 0 HB ILE A 34 4.095 10.897 2.023 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.085 9.287 -0.553 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.508 8.627 1.014 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.599 11.761 0.267 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.991 12.838 0.534 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.956 11.763 -0.884 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.184 8.116 0.446 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.260 9.182 1.869 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.830 9.852 0.278 1.00 0.00 H new ATOM 528 N CYS A 35 6.426 12.433 2.643 1.00 0.00 N ATOM 529 CA CYS A 35 6.830 13.704 3.232 1.00 0.00 C ATOM 530 C CYS A 35 7.934 13.498 4.265 1.00 0.00 C ATOM 531 O CYS A 35 8.051 14.261 5.223 1.00 0.00 O ATOM 532 CB CYS A 35 5.628 14.392 3.883 1.00 0.00 C ATOM 533 SG CYS A 35 4.863 13.434 5.230 1.00 0.00 S ATOM 0 H CYS A 35 6.230 11.697 3.322 1.00 0.00 H new ATOM 0 HA CYS A 35 7.217 14.340 2.435 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.944 15.359 4.274 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.876 14.587 3.118 1.00 0.00 H new ATOM 0 HG CYS A 35 3.727 12.947 4.826 1.00 0.00 H new ATOM 538 N MET A 36 8.741 12.462 4.062 1.00 0.00 N ATOM 539 CA MET A 36 9.837 12.157 4.974 1.00 0.00 C ATOM 540 C MET A 36 9.388 12.292 6.426 1.00 0.00 C ATOM 541 O MET A 36 9.994 13.025 7.207 1.00 0.00 O ATOM 542 CB MET A 36 11.024 13.083 4.707 1.00 0.00 C ATOM 543 CG MET A 36 11.966 12.569 3.630 1.00 0.00 C ATOM 544 SD MET A 36 11.269 12.711 1.973 1.00 0.00 S ATOM 545 CE MET A 36 10.504 11.102 1.788 1.00 0.00 C ATOM 0 H MET A 36 8.657 11.820 3.274 1.00 0.00 H new ATOM 0 HA MET A 36 10.145 11.126 4.801 1.00 0.00 H new ATOM 0 HB2 MET A 36 10.650 14.064 4.413 1.00 0.00 H new ATOM 0 HB3 MET A 36 11.583 13.219 5.633 1.00 0.00 H new ATOM 0 HG2 MET A 36 12.902 13.126 3.675 1.00 0.00 H new ATOM 0 HG3 MET A 36 12.206 11.525 3.831 1.00 0.00 H new ATOM 0 HE1 MET A 36 10.969 10.572 0.957 1.00 0.00 H new ATOM 0 HE2 MET A 36 10.638 10.528 2.705 1.00 0.00 H new ATOM 0 HE3 MET A 36 9.439 11.226 1.590 1.00 0.00 H new ATOM 555 N ALA A 37 8.323 11.580 6.780 1.00 0.00 N ATOM 556 CA ALA A 37 7.795 11.619 8.138 1.00 0.00 C ATOM 557 C ALA A 37 7.801 10.232 8.770 1.00 0.00 C ATOM 558 O ALA A 37 7.202 9.297 8.240 1.00 0.00 O ATOM 559 CB ALA A 37 6.388 12.197 8.141 1.00 0.00 C ATOM 0 H ALA A 37 7.809 10.969 6.145 1.00 0.00 H new ATOM 0 HA ALA A 37 8.442 12.263 8.734 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.006 12.220 9.162 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.410 13.210 7.739 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.738 11.576 7.525 1.00 0.00 H new ATOM 565 N GLN A 38 8.483 10.105 9.904 1.00 0.00 N ATOM 566 CA GLN A 38 8.567 8.830 10.606 1.00 0.00 C ATOM 567 C GLN A 38 7.266 8.527 11.342 1.00 0.00 C ATOM 568 O GLN A 38 6.634 9.425 11.901 1.00 0.00 O ATOM 569 CB GLN A 38 9.734 8.844 11.595 1.00 0.00 C ATOM 570 CG GLN A 38 11.058 8.422 10.978 1.00 0.00 C ATOM 571 CD GLN A 38 12.254 8.954 11.744 1.00 0.00 C ATOM 572 OE1 GLN A 38 12.128 9.397 12.886 1.00 0.00 O ATOM 573 NE2 GLN A 38 13.424 8.911 11.118 1.00 0.00 N ATOM 0 H GLN A 38 8.985 10.869 10.356 1.00 0.00 H new ATOM 0 HA GLN A 38 8.736 8.047 9.866 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.838 9.848 12.007 1.00 0.00 H new ATOM 0 HB3 GLN A 38 9.502 8.180 12.427 1.00 0.00 H new ATOM 0 HG2 GLN A 38 11.108 7.334 10.943 1.00 0.00 H new ATOM 0 HG3 GLN A 38 11.104 8.776 9.948 1.00 0.00 H new ATOM 0 HE21 GLN A 38 13.482 8.535 10.171 1.00 0.00 H new ATOM 0 HE22 GLN A 38 14.264 9.253 11.584 1.00 0.00 H new ATOM 582 N ILE A 39 6.871 7.258 11.338 1.00 0.00 N ATOM 583 CA ILE A 39 5.646 6.838 12.006 1.00 0.00 C ATOM 584 C ILE A 39 5.879 5.585 12.844 1.00 0.00 C ATOM 585 O ILE A 39 6.658 4.710 12.468 1.00 0.00 O ATOM 586 CB ILE A 39 4.519 6.562 10.994 1.00 0.00 C ATOM 587 CG1 ILE A 39 4.218 7.821 10.178 1.00 0.00 C ATOM 588 CG2 ILE A 39 3.268 6.078 11.712 1.00 0.00 C ATOM 589 CD1 ILE A 39 3.596 7.532 8.829 1.00 0.00 C ATOM 0 H ILE A 39 7.382 6.503 10.880 1.00 0.00 H new ATOM 0 HA ILE A 39 5.345 7.658 12.658 1.00 0.00 H new ATOM 0 HB ILE A 39 4.848 5.778 10.311 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.547 8.462 10.749 1.00 0.00 H new ATOM 0 HG13 ILE A 39 5.143 8.379 10.031 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.481 5.887 10.983 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.492 5.159 12.253 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.934 6.841 12.415 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.410 8.470 8.306 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.275 6.916 8.240 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.654 7.001 8.969 1.00 0.00 H new ATOM 601 N ALA A 40 5.197 5.506 13.982 1.00 0.00 N ATOM 602 CA ALA A 40 5.326 4.359 14.872 1.00 0.00 C ATOM 603 C ALA A 40 4.161 3.391 14.693 1.00 0.00 C ATOM 604 O ALA A 40 2.998 3.775 14.815 1.00 0.00 O ATOM 605 CB ALA A 40 5.414 4.821 16.319 1.00 0.00 C ATOM 0 H ALA A 40 4.549 6.223 14.309 1.00 0.00 H new ATOM 0 HA ALA A 40 6.245 3.832 14.614 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.510 3.954 16.973 1.00 0.00 H new ATOM 0 HB2 ALA A 40 6.283 5.467 16.443 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.512 5.374 16.580 1.00 0.00 H new ATOM 611 N TYR A 41 4.481 2.135 14.403 1.00 0.00 N ATOM 612 CA TYR A 41 3.461 1.113 14.203 1.00 0.00 C ATOM 613 C TYR A 41 2.868 0.668 15.537 1.00 0.00 C ATOM 614 O TYR A 41 3.590 0.453 16.510 1.00 0.00 O ATOM 615 CB TYR A 41 4.052 -0.091 13.469 1.00 0.00 C ATOM 616 CG TYR A 41 3.008 -1.040 12.924 1.00 0.00 C ATOM 617 CD1 TYR A 41 2.124 -0.635 11.930 1.00 0.00 C ATOM 618 CD2 TYR A 41 2.905 -2.340 13.402 1.00 0.00 C ATOM 619 CE1 TYR A 41 1.169 -1.498 11.430 1.00 0.00 C ATOM 620 CE2 TYR A 41 1.954 -3.211 12.906 1.00 0.00 C ATOM 621 CZ TYR A 41 1.088 -2.785 11.920 1.00 0.00 C ATOM 622 OH TYR A 41 0.138 -3.648 11.425 1.00 0.00 O ATOM 0 H TYR A 41 5.439 1.800 14.301 1.00 0.00 H new ATOM 0 HA TYR A 41 2.665 1.544 13.597 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.673 0.264 12.646 1.00 0.00 H new ATOM 0 HB3 TYR A 41 4.706 -0.636 14.150 1.00 0.00 H new ATOM 0 HD1 TYR A 41 2.185 0.371 11.543 1.00 0.00 H new ATOM 0 HD2 TYR A 41 3.580 -2.676 14.175 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.489 -1.167 10.659 1.00 0.00 H new ATOM 0 HE2 TYR A 41 1.889 -4.219 13.288 1.00 0.00 H new ATOM 0 HH TYR A 41 -0.557 -3.792 12.101 1.00 0.00 H new ATOM 632 N SER A 42 1.546 0.533 15.573 1.00 0.00 N ATOM 633 CA SER A 42 0.853 0.117 16.787 1.00 0.00 C ATOM 634 C SER A 42 -0.191 -0.951 16.478 1.00 0.00 C ATOM 635 O SER A 42 -1.382 -0.660 16.373 1.00 0.00 O ATOM 636 CB SER A 42 0.186 1.320 17.457 1.00 0.00 C ATOM 637 OG SER A 42 -0.468 0.939 18.655 1.00 0.00 O ATOM 0 H SER A 42 0.934 0.706 14.776 1.00 0.00 H new ATOM 0 HA SER A 42 1.590 -0.307 17.469 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.936 2.081 17.674 1.00 0.00 H new ATOM 0 HB3 SER A 42 -0.534 1.768 16.773 1.00 0.00 H new ATOM 0 HG SER A 42 -0.885 1.726 19.065 1.00 0.00 H new ATOM 643 N GLY A 43 0.265 -2.192 16.333 1.00 0.00 N ATOM 644 CA GLY A 43 -0.641 -3.286 16.037 1.00 0.00 C ATOM 645 C GLY A 43 -1.379 -3.090 14.727 1.00 0.00 C ATOM 646 O GLY A 43 -0.811 -3.284 13.653 1.00 0.00 O ATOM 0 H GLY A 43 1.246 -2.459 16.415 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.079 -4.219 15.997 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -1.364 -3.384 16.847 1.00 0.00 H new ATOM 650 N ASN A 44 -2.648 -2.705 14.816 1.00 0.00 N ATOM 651 CA ASN A 44 -3.465 -2.485 13.628 1.00 0.00 C ATOM 652 C ASN A 44 -2.897 -1.351 12.780 1.00 0.00 C ATOM 653 O ASN A 44 -2.164 -0.495 13.277 1.00 0.00 O ATOM 654 CB ASN A 44 -4.907 -2.165 14.028 1.00 0.00 C ATOM 655 CG ASN A 44 -5.888 -2.412 12.898 1.00 0.00 C ATOM 656 OD1 ASN A 44 -5.737 -1.874 11.801 1.00 0.00 O ATOM 657 ND2 ASN A 44 -6.901 -3.229 13.162 1.00 0.00 N ATOM 0 H ASN A 44 -3.133 -2.539 15.698 1.00 0.00 H new ATOM 0 HA ASN A 44 -3.454 -3.399 13.035 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -5.186 -2.774 14.888 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -4.972 -1.123 14.341 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -7.593 -3.433 12.441 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -6.987 -3.653 14.086 1.00 0.00 H new ATOM 664 N THR A 45 -3.241 -1.350 11.496 1.00 0.00 N ATOM 665 CA THR A 45 -2.766 -0.323 10.578 1.00 0.00 C ATOM 666 C THR A 45 -3.607 0.944 10.688 1.00 0.00 C ATOM 667 O THR A 45 -3.920 1.582 9.683 1.00 0.00 O ATOM 668 CB THR A 45 -2.791 -0.817 9.120 1.00 0.00 C ATOM 669 OG1 THR A 45 -4.130 -1.154 8.740 1.00 0.00 O ATOM 670 CG2 THR A 45 -1.888 -2.029 8.943 1.00 0.00 C ATOM 0 H THR A 45 -3.847 -2.050 11.068 1.00 0.00 H new ATOM 0 HA THR A 45 -1.737 -0.099 10.860 1.00 0.00 H new ATOM 0 HB THR A 45 -2.423 -0.014 8.481 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.138 -1.466 7.811 1.00 0.00 H new ATOM 0 HG21 THR A 45 -1.922 -2.360 7.905 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.864 -1.761 9.205 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.230 -2.835 9.592 1.00 0.00 H new ATOM 678 N SER A 46 -3.970 1.304 11.915 1.00 0.00 N ATOM 679 CA SER A 46 -4.778 2.494 12.155 1.00 0.00 C ATOM 680 C SER A 46 -3.957 3.761 11.935 1.00 0.00 C ATOM 681 O SER A 46 -4.362 4.654 11.193 1.00 0.00 O ATOM 682 CB SER A 46 -5.338 2.476 13.579 1.00 0.00 C ATOM 683 OG SER A 46 -4.303 2.315 14.533 1.00 0.00 O ATOM 0 H SER A 46 -3.717 0.789 12.758 1.00 0.00 H new ATOM 0 HA SER A 46 -5.606 2.491 11.446 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.875 3.405 13.774 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.059 1.664 13.679 1.00 0.00 H new ATOM 0 HG SER A 46 -4.687 2.309 15.435 1.00 0.00 H new ATOM 689 N ASN A 47 -2.801 3.830 12.587 1.00 0.00 N ATOM 690 CA ASN A 47 -1.923 4.988 12.463 1.00 0.00 C ATOM 691 C ASN A 47 -1.536 5.225 11.007 1.00 0.00 C ATOM 692 O ASN A 47 -1.536 6.361 10.530 1.00 0.00 O ATOM 693 CB ASN A 47 -0.664 4.792 13.311 1.00 0.00 C ATOM 694 CG ASN A 47 -0.844 5.283 14.735 1.00 0.00 C ATOM 695 OD1 ASN A 47 -0.287 6.310 15.123 1.00 0.00 O ATOM 696 ND2 ASN A 47 -1.624 4.550 15.520 1.00 0.00 N ATOM 0 H ASN A 47 -2.451 3.099 13.206 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.464 5.863 12.823 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -0.399 3.735 13.325 1.00 0.00 H new ATOM 0 HB3 ASN A 47 0.168 5.323 12.849 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -1.782 4.831 16.488 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -2.065 3.706 15.155 1.00 0.00 H new ATOM 703 N LEU A 48 -1.208 4.146 10.305 1.00 0.00 N ATOM 704 CA LEU A 48 -0.820 4.235 8.901 1.00 0.00 C ATOM 705 C LEU A 48 -1.738 5.187 8.142 1.00 0.00 C ATOM 706 O LEU A 48 -1.311 6.249 7.688 1.00 0.00 O ATOM 707 CB LEU A 48 -0.853 2.850 8.253 1.00 0.00 C ATOM 708 CG LEU A 48 0.450 2.052 8.307 1.00 0.00 C ATOM 709 CD1 LEU A 48 1.588 2.846 7.686 1.00 0.00 C ATOM 710 CD2 LEU A 48 0.783 1.671 9.742 1.00 0.00 C ATOM 0 H LEU A 48 -1.203 3.199 10.685 1.00 0.00 H new ATOM 0 HA LEU A 48 0.196 4.626 8.855 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.635 2.264 8.736 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.141 2.967 7.208 1.00 0.00 H new ATOM 0 HG LEU A 48 0.317 1.136 7.731 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.507 2.262 7.733 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.352 3.067 6.645 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.722 3.779 8.234 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.713 1.104 9.761 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.896 2.574 10.341 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.022 1.062 10.153 1.00 0.00 H new ATOM 722 N SER A 49 -3.003 4.800 8.008 1.00 0.00 N ATOM 723 CA SER A 49 -3.982 5.618 7.303 1.00 0.00 C ATOM 724 C SER A 49 -4.180 6.957 8.007 1.00 0.00 C ATOM 725 O SER A 49 -4.195 8.010 7.369 1.00 0.00 O ATOM 726 CB SER A 49 -5.318 4.880 7.203 1.00 0.00 C ATOM 727 OG SER A 49 -5.171 3.651 6.513 1.00 0.00 O ATOM 0 H SER A 49 -3.373 3.925 8.379 1.00 0.00 H new ATOM 0 HA SER A 49 -3.603 5.808 6.299 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.710 4.695 8.203 1.00 0.00 H new ATOM 0 HB3 SER A 49 -6.045 5.506 6.686 1.00 0.00 H new ATOM 0 HG SER A 49 -5.962 3.491 5.958 1.00 0.00 H new ATOM 733 N TYR A 50 -4.331 6.908 9.325 1.00 0.00 N ATOM 734 CA TYR A 50 -4.531 8.116 10.117 1.00 0.00 C ATOM 735 C TYR A 50 -3.544 9.205 9.708 1.00 0.00 C ATOM 736 O TYR A 50 -3.902 10.379 9.608 1.00 0.00 O ATOM 737 CB TYR A 50 -4.376 7.806 11.607 1.00 0.00 C ATOM 738 CG TYR A 50 -5.119 8.768 12.506 1.00 0.00 C ATOM 739 CD1 TYR A 50 -6.439 8.531 12.871 1.00 0.00 C ATOM 740 CD2 TYR A 50 -4.501 9.914 12.992 1.00 0.00 C ATOM 741 CE1 TYR A 50 -7.122 9.407 13.691 1.00 0.00 C ATOM 742 CE2 TYR A 50 -5.176 10.795 13.814 1.00 0.00 C ATOM 743 CZ TYR A 50 -6.486 10.538 14.161 1.00 0.00 C ATOM 744 OH TYR A 50 -7.163 11.413 14.980 1.00 0.00 O ATOM 0 H TYR A 50 -4.319 6.045 9.868 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.542 8.478 9.931 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.733 6.794 11.798 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.317 7.825 11.865 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -6.939 7.646 12.507 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.476 10.119 12.722 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -8.148 9.208 13.963 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.681 11.681 14.183 1.00 0.00 H new ATOM 0 HH TYR A 50 -6.524 12.016 15.413 1.00 0.00 H new ATOM 754 N HIS A 51 -2.298 8.807 9.471 1.00 0.00 N ATOM 755 CA HIS A 51 -1.257 9.747 9.071 1.00 0.00 C ATOM 756 C HIS A 51 -1.706 10.576 7.871 1.00 0.00 C ATOM 757 O HIS A 51 -1.453 11.780 7.806 1.00 0.00 O ATOM 758 CB HIS A 51 0.034 9.000 8.735 1.00 0.00 C ATOM 759 CG HIS A 51 1.004 9.812 7.934 1.00 0.00 C ATOM 760 ND1 HIS A 51 2.141 10.374 8.474 1.00 0.00 N ATOM 761 CD2 HIS A 51 1.004 10.153 6.624 1.00 0.00 C ATOM 762 CE1 HIS A 51 2.797 11.028 7.532 1.00 0.00 C ATOM 763 NE2 HIS A 51 2.128 10.908 6.399 1.00 0.00 N ATOM 0 H HIS A 51 -1.985 7.839 9.549 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.070 10.421 9.907 1.00 0.00 H new ATOM 0 HB2 HIS A 51 0.514 8.686 9.662 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -0.213 8.094 8.181 1.00 0.00 H new ATOM 0 HD1 HIS A 51 2.431 10.297 9.449 1.00 0.00 H new ATOM 0 HD2 HIS A 51 0.258 9.881 5.892 1.00 0.00 H new ATOM 0 HE1 HIS A 51 3.722 11.569 7.665 1.00 0.00 H new ATOM 771 N LEU A 52 -2.372 9.925 6.925 1.00 0.00 N ATOM 772 CA LEU A 52 -2.856 10.601 5.726 1.00 0.00 C ATOM 773 C LEU A 52 -4.016 11.535 6.059 1.00 0.00 C ATOM 774 O LEU A 52 -3.920 12.748 5.876 1.00 0.00 O ATOM 775 CB LEU A 52 -3.296 9.576 4.680 1.00 0.00 C ATOM 776 CG LEU A 52 -2.292 8.467 4.363 1.00 0.00 C ATOM 777 CD1 LEU A 52 -3.013 7.202 3.928 1.00 0.00 C ATOM 778 CD2 LEU A 52 -1.316 8.924 3.288 1.00 0.00 C ATOM 0 H LEU A 52 -2.590 8.929 6.964 1.00 0.00 H new ATOM 0 HA LEU A 52 -2.038 11.196 5.320 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -4.222 9.113 5.021 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.526 10.106 3.756 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.727 8.244 5.268 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -2.282 6.424 3.707 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.671 6.864 4.729 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.604 7.409 3.036 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -0.609 8.123 3.075 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -1.865 9.174 2.380 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.774 9.803 3.638 1.00 0.00 H new ATOM 790 N GLU A 53 -5.110 10.960 6.549 1.00 0.00 N ATOM 791 CA GLU A 53 -6.287 11.742 6.909 1.00 0.00 C ATOM 792 C GLU A 53 -5.894 12.981 7.708 1.00 0.00 C ATOM 793 O GLU A 53 -6.604 13.987 7.706 1.00 0.00 O ATOM 794 CB GLU A 53 -7.266 10.889 7.718 1.00 0.00 C ATOM 795 CG GLU A 53 -8.575 11.595 8.029 1.00 0.00 C ATOM 796 CD GLU A 53 -8.519 12.386 9.321 1.00 0.00 C ATOM 797 OE1 GLU A 53 -7.399 12.722 9.762 1.00 0.00 O ATOM 798 OE2 GLU A 53 -9.593 12.669 9.891 1.00 0.00 O ATOM 0 H GLU A 53 -5.206 9.957 6.706 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.773 12.064 5.988 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.479 9.973 7.166 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.791 10.594 8.654 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.826 12.266 7.207 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.375 10.857 8.093 1.00 0.00 H new ATOM 805 N LYS A 54 -4.758 12.901 8.392 1.00 0.00 N ATOM 806 CA LYS A 54 -4.268 14.014 9.196 1.00 0.00 C ATOM 807 C LYS A 54 -3.294 14.875 8.397 1.00 0.00 C ATOM 808 O LYS A 54 -3.315 16.101 8.490 1.00 0.00 O ATOM 809 CB LYS A 54 -3.584 13.494 10.462 1.00 0.00 C ATOM 810 CG LYS A 54 -4.542 13.261 11.618 1.00 0.00 C ATOM 811 CD LYS A 54 -4.732 14.520 12.447 1.00 0.00 C ATOM 812 CE LYS A 54 -5.167 14.191 13.867 1.00 0.00 C ATOM 813 NZ LYS A 54 -5.702 15.388 14.574 1.00 0.00 N ATOM 0 H LYS A 54 -4.159 12.076 8.406 1.00 0.00 H new ATOM 0 HA LYS A 54 -5.123 14.629 9.479 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.072 12.560 10.231 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.820 14.208 10.772 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -5.506 12.930 11.232 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -4.161 12.461 12.252 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.800 15.085 12.472 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.479 15.159 11.975 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -5.930 13.413 13.842 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -4.320 13.789 14.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -5.988 15.123 15.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -4.966 16.122 14.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -6.526 15.756 14.058 1.00 0.00 H new ATOM 827 N ASN A 55 -2.442 14.224 7.612 1.00 0.00 N ATOM 828 CA ASN A 55 -1.461 14.930 6.796 1.00 0.00 C ATOM 829 C ASN A 55 -1.911 14.996 5.340 1.00 0.00 C ATOM 830 O ASN A 55 -2.264 16.063 4.836 1.00 0.00 O ATOM 831 CB ASN A 55 -0.098 14.241 6.890 1.00 0.00 C ATOM 832 CG ASN A 55 0.497 14.323 8.282 1.00 0.00 C ATOM 833 OD1 ASN A 55 0.975 13.193 8.788 1.00 0.00 O flip ATOM 834 ND2 ASN A 55 0.526 15.390 8.895 1.00 0.00 N flip ATOM 0 H ASN A 55 -2.411 13.208 7.524 1.00 0.00 H new ATOM 0 HA ASN A 55 -1.373 15.948 7.177 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.203 13.194 6.604 1.00 0.00 H new ATOM 0 HB3 ASN A 55 0.588 14.699 6.177 1.00 0.00 H new ATOM 0 HD21 ASN A 55 0.147 16.235 8.467 1.00 0.00 H new ATOM 0 HD22 ASN A 55 0.929 15.430 9.831 1.00 0.00 H new ATOM 841 N HIS A 56 -1.896 13.849 4.669 1.00 0.00 N ATOM 842 CA HIS A 56 -2.304 13.776 3.270 1.00 0.00 C ATOM 843 C HIS A 56 -3.799 13.495 3.154 1.00 0.00 C ATOM 844 O HIS A 56 -4.271 12.391 3.427 1.00 0.00 O ATOM 845 CB HIS A 56 -1.511 12.690 2.542 1.00 0.00 C ATOM 846 CG HIS A 56 -0.029 12.903 2.580 1.00 0.00 C ATOM 847 ND1 HIS A 56 0.588 14.000 2.017 1.00 0.00 N ATOM 848 CD2 HIS A 56 0.959 12.153 3.121 1.00 0.00 C ATOM 849 CE1 HIS A 56 1.893 13.914 2.208 1.00 0.00 C ATOM 850 NE2 HIS A 56 2.144 12.803 2.875 1.00 0.00 N ATOM 0 H HIS A 56 -1.606 12.957 5.071 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.097 14.740 2.806 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -1.742 11.722 2.988 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -1.837 12.648 1.503 1.00 0.00 H new ATOM 0 HD1 HIS A 56 0.112 14.759 1.529 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.838 11.218 3.648 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.629 14.631 1.875 1.00 0.00 H new ATOM 858 N PRO A 57 -4.563 14.516 2.739 1.00 0.00 N ATOM 859 CA PRO A 57 -6.016 14.404 2.578 1.00 0.00 C ATOM 860 C PRO A 57 -6.401 13.511 1.404 1.00 0.00 C ATOM 861 O PRO A 57 -7.243 12.623 1.538 1.00 0.00 O ATOM 862 CB PRO A 57 -6.457 15.847 2.320 1.00 0.00 C ATOM 863 CG PRO A 57 -5.256 16.513 1.745 1.00 0.00 C ATOM 864 CD PRO A 57 -4.068 15.860 2.396 1.00 0.00 C ATOM 0 HA PRO A 57 -6.489 13.949 3.448 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -7.300 15.886 1.630 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -6.777 16.334 3.241 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -5.223 16.391 0.662 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -5.271 17.584 1.945 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -3.214 15.813 1.720 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -3.744 16.407 3.281 1.00 0.00 H new ATOM 872 N GLU A 58 -5.779 13.752 0.254 1.00 0.00 N ATOM 873 CA GLU A 58 -6.059 12.969 -0.944 1.00 0.00 C ATOM 874 C GLU A 58 -5.669 11.507 -0.741 1.00 0.00 C ATOM 875 O GLU A 58 -6.524 10.622 -0.736 1.00 0.00 O ATOM 876 CB GLU A 58 -5.307 13.546 -2.145 1.00 0.00 C ATOM 877 CG GLU A 58 -5.721 14.965 -2.497 1.00 0.00 C ATOM 878 CD GLU A 58 -7.165 15.057 -2.949 1.00 0.00 C ATOM 879 OE1 GLU A 58 -7.419 14.906 -4.162 1.00 0.00 O ATOM 880 OE2 GLU A 58 -8.043 15.279 -2.088 1.00 0.00 O ATOM 0 H GLU A 58 -5.079 14.482 0.127 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.131 13.019 -1.137 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.237 13.530 -1.935 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.472 12.903 -3.010 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -5.574 15.608 -1.629 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.072 15.343 -3.287 1.00 0.00 H new ATOM 887 N GLU A 59 -4.373 11.264 -0.576 1.00 0.00 N ATOM 888 CA GLU A 59 -3.870 9.910 -0.375 1.00 0.00 C ATOM 889 C GLU A 59 -4.799 9.115 0.539 1.00 0.00 C ATOM 890 O GLU A 59 -5.070 7.939 0.295 1.00 0.00 O ATOM 891 CB GLU A 59 -2.461 9.948 0.221 1.00 0.00 C ATOM 892 CG GLU A 59 -1.383 10.301 -0.789 1.00 0.00 C ATOM 893 CD GLU A 59 -1.243 11.797 -0.996 1.00 0.00 C ATOM 894 OE1 GLU A 59 -0.452 12.427 -0.264 1.00 0.00 O ATOM 895 OE2 GLU A 59 -1.927 12.337 -1.891 1.00 0.00 O ATOM 0 H GLU A 59 -3.653 11.986 -0.577 1.00 0.00 H new ATOM 0 HA GLU A 59 -3.833 9.416 -1.346 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.438 10.675 1.033 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.234 8.975 0.657 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.429 9.894 -0.454 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -1.615 9.826 -1.743 1.00 0.00 H new ATOM 902 N PHE A 60 -5.282 9.765 1.592 1.00 0.00 N ATOM 903 CA PHE A 60 -6.179 9.120 2.543 1.00 0.00 C ATOM 904 C PHE A 60 -7.447 8.630 1.849 1.00 0.00 C ATOM 905 O PHE A 60 -7.798 7.452 1.933 1.00 0.00 O ATOM 906 CB PHE A 60 -6.543 10.088 3.671 1.00 0.00 C ATOM 907 CG PHE A 60 -7.624 9.572 4.578 1.00 0.00 C ATOM 908 CD1 PHE A 60 -7.408 8.455 5.369 1.00 0.00 C ATOM 909 CD2 PHE A 60 -8.855 10.205 4.640 1.00 0.00 C ATOM 910 CE1 PHE A 60 -8.401 7.978 6.204 1.00 0.00 C ATOM 911 CE2 PHE A 60 -9.851 9.733 5.474 1.00 0.00 C ATOM 912 CZ PHE A 60 -9.624 8.619 6.257 1.00 0.00 C ATOM 0 H PHE A 60 -5.067 10.738 1.808 1.00 0.00 H new ATOM 0 HA PHE A 60 -5.661 8.259 2.966 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -5.651 10.296 4.263 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -6.865 11.035 3.237 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -6.453 7.951 5.333 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -9.038 11.077 4.030 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -8.221 7.105 6.814 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -10.806 10.235 5.513 1.00 0.00 H new ATOM 0 HZ PHE A 60 -10.401 8.249 6.910 1.00 0.00 H new ATOM 922 N CYS A 61 -8.130 9.542 1.166 1.00 0.00 N ATOM 923 CA CYS A 61 -9.360 9.204 0.458 1.00 0.00 C ATOM 924 C CYS A 61 -9.137 8.029 -0.489 1.00 0.00 C ATOM 925 O CYS A 61 -9.886 7.053 -0.468 1.00 0.00 O ATOM 926 CB CYS A 61 -9.872 10.415 -0.323 1.00 0.00 C ATOM 927 SG CYS A 61 -11.501 10.177 -1.070 1.00 0.00 S ATOM 0 H CYS A 61 -7.853 10.521 1.087 1.00 0.00 H new ATOM 0 HA CYS A 61 -10.108 8.915 1.196 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -9.913 11.274 0.346 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.156 10.657 -1.108 1.00 0.00 H new ATOM 0 HG CYS A 61 -11.848 11.256 -1.707 1.00 0.00 H new ATOM 933 N GLU A 62 -8.104 8.132 -1.319 1.00 0.00 N ATOM 934 CA GLU A 62 -7.785 7.079 -2.275 1.00 0.00 C ATOM 935 C GLU A 62 -7.864 5.704 -1.617 1.00 0.00 C ATOM 936 O GLU A 62 -8.491 4.786 -2.144 1.00 0.00 O ATOM 937 CB GLU A 62 -6.388 7.297 -2.861 1.00 0.00 C ATOM 938 CG GLU A 62 -6.231 8.625 -3.582 1.00 0.00 C ATOM 939 CD GLU A 62 -4.992 8.672 -4.455 1.00 0.00 C ATOM 940 OE1 GLU A 62 -4.040 7.915 -4.173 1.00 0.00 O ATOM 941 OE2 GLU A 62 -4.976 9.464 -5.420 1.00 0.00 O ATOM 0 H GLU A 62 -7.474 8.934 -1.348 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.519 7.120 -3.080 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -5.653 7.240 -2.058 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -6.164 6.487 -3.556 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -7.112 8.806 -4.198 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -6.184 9.429 -2.848 1.00 0.00 H new ATOM 948 N PHE A 63 -7.222 5.571 -0.461 1.00 0.00 N ATOM 949 CA PHE A 63 -7.217 4.309 0.270 1.00 0.00 C ATOM 950 C PHE A 63 -8.592 4.019 0.863 1.00 0.00 C ATOM 951 O PHE A 63 -9.062 2.881 0.843 1.00 0.00 O ATOM 952 CB PHE A 63 -6.166 4.343 1.382 1.00 0.00 C ATOM 953 CG PHE A 63 -6.454 3.392 2.508 1.00 0.00 C ATOM 954 CD1 PHE A 63 -7.317 3.751 3.531 1.00 0.00 C ATOM 955 CD2 PHE A 63 -5.862 2.140 2.544 1.00 0.00 C ATOM 956 CE1 PHE A 63 -7.585 2.878 4.569 1.00 0.00 C ATOM 957 CE2 PHE A 63 -6.126 1.263 3.579 1.00 0.00 C ATOM 958 CZ PHE A 63 -6.987 1.633 4.593 1.00 0.00 C ATOM 0 H PHE A 63 -6.699 6.322 -0.010 1.00 0.00 H new ATOM 0 HA PHE A 63 -6.968 3.513 -0.431 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.191 4.105 0.957 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.102 5.356 1.780 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -7.786 4.724 3.517 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -5.187 1.846 1.754 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -8.261 3.169 5.360 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -5.659 0.289 3.595 1.00 0.00 H new ATOM 0 HZ PHE A 63 -7.193 0.950 5.404 1.00 0.00 H new ATOM 968 N VAL A 64 -9.233 5.056 1.393 1.00 0.00 N ATOM 969 CA VAL A 64 -10.554 4.914 1.992 1.00 0.00 C ATOM 970 C VAL A 64 -11.646 4.941 0.928 1.00 0.00 C ATOM 971 O VAL A 64 -12.409 5.902 0.829 1.00 0.00 O ATOM 972 CB VAL A 64 -10.827 6.029 3.020 1.00 0.00 C ATOM 973 CG1 VAL A 64 -12.194 5.841 3.661 1.00 0.00 C ATOM 974 CG2 VAL A 64 -9.733 6.058 4.076 1.00 0.00 C ATOM 0 H VAL A 64 -8.858 6.004 1.419 1.00 0.00 H new ATOM 0 HA VAL A 64 -10.569 3.950 2.500 1.00 0.00 H new ATOM 0 HB VAL A 64 -10.825 6.987 2.501 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -12.369 6.638 4.384 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -12.965 5.874 2.891 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -12.229 4.877 4.168 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -9.941 6.851 4.794 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -9.701 5.099 4.593 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -8.771 6.244 3.598 1.00 0.00 H new