USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=14 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 32 CYS SG : rot 140:sc= -0.957 USER MOD Set 1.2: A 35 CYS SG : rot -62:sc= -3.12! USER MOD Set 1.3: A 51 HIS :FLIP no HD1:sc= 0 F(o=-4.8,f=-4.1) USER MOD Set 1.4: A 56 HIS :FLIP no HD1:sc= 0 F(o=-5.1,f=-4.1) 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 113:sc= 0.0296 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -4.76! C(o=-4.8!,f=-8.2!) USER MOD Single : A 41 TYR OH : rot -114:sc= 0.256 USER MOD Single : A 42 SER OG : rot -10:sc= 1 USER MOD Single : A 44 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 49 SER OG : rot -166:sc= 1 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -161:sc= 1.52 (180deg=0.886) USER MOD Single : A 55 ASN : amide:sc= 0.753 K(o=0.75,f=-0.48) USER MOD Single : A 61 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N LYS A 9 -3.712 -2.608 1.276 1.00 0.00 N ATOM 78 CA LYS A 9 -3.410 -1.443 0.453 1.00 0.00 C ATOM 79 C LYS A 9 -2.630 -0.402 1.249 1.00 0.00 C ATOM 80 O LYS A 9 -1.723 0.244 0.724 1.00 0.00 O ATOM 81 CB LYS A 9 -4.702 -0.825 -0.086 1.00 0.00 C ATOM 82 CG LYS A 9 -5.233 -1.515 -1.330 1.00 0.00 C ATOM 83 CD LYS A 9 -5.702 -2.928 -1.027 1.00 0.00 C ATOM 84 CE LYS A 9 -6.501 -3.511 -2.183 1.00 0.00 C ATOM 85 NZ LYS A 9 -5.616 -4.035 -3.260 1.00 0.00 N ATOM 0 HA LYS A 9 -2.794 -1.771 -0.384 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.464 -0.861 0.692 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.525 0.227 -0.311 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.060 -0.937 -1.743 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.454 -1.545 -2.091 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.840 -3.563 -0.823 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.315 -2.923 -0.126 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -7.139 -4.314 -1.815 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.158 -2.744 -2.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.198 -4.424 -4.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.024 -3.263 -3.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.007 -4.784 -2.875 1.00 0.00 H new ATOM 99 N VAL A 10 -2.987 -0.245 2.520 1.00 0.00 N ATOM 100 CA VAL A 10 -2.319 0.715 3.389 1.00 0.00 C ATOM 101 C VAL A 10 -0.806 0.657 3.212 1.00 0.00 C ATOM 102 O VAL A 10 -0.102 1.631 3.479 1.00 0.00 O ATOM 103 CB VAL A 10 -2.661 0.465 4.870 1.00 0.00 C ATOM 104 CG1 VAL A 10 -2.063 -0.852 5.341 1.00 0.00 C ATOM 105 CG2 VAL A 10 -2.174 1.620 5.732 1.00 0.00 C ATOM 0 H VAL A 10 -3.736 -0.771 2.970 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.678 1.704 3.103 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.745 0.400 4.969 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -2.315 -1.012 6.389 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.466 -1.669 4.742 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.979 -0.820 5.229 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.424 1.426 6.775 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.093 1.719 5.630 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.655 2.543 5.409 1.00 0.00 H new ATOM 115 N TRP A 11 -0.313 -0.490 2.760 1.00 0.00 N ATOM 116 CA TRP A 11 1.118 -0.675 2.546 1.00 0.00 C ATOM 117 C TRP A 11 1.519 -0.245 1.139 1.00 0.00 C ATOM 118 O TRP A 11 2.372 -0.869 0.508 1.00 0.00 O ATOM 119 CB TRP A 11 1.504 -2.138 2.775 1.00 0.00 C ATOM 120 CG TRP A 11 1.719 -2.476 4.219 1.00 0.00 C ATOM 121 CD1 TRP A 11 0.905 -3.232 5.014 1.00 0.00 C ATOM 122 CD2 TRP A 11 2.819 -2.069 5.040 1.00 0.00 C ATOM 123 NE1 TRP A 11 1.433 -3.320 6.279 1.00 0.00 N ATOM 124 CE2 TRP A 11 2.607 -2.616 6.321 1.00 0.00 C ATOM 125 CE3 TRP A 11 3.963 -1.299 4.818 1.00 0.00 C ATOM 126 CZ2 TRP A 11 3.496 -2.413 7.373 1.00 0.00 C ATOM 127 CZ3 TRP A 11 4.845 -1.099 5.862 1.00 0.00 C ATOM 128 CH2 TRP A 11 4.608 -1.654 7.127 1.00 0.00 C ATOM 0 H TRP A 11 -0.882 -1.306 2.535 1.00 0.00 H new ATOM 0 HA TRP A 11 1.651 -0.049 3.262 1.00 0.00 H new ATOM 0 HB2 TRP A 11 0.721 -2.780 2.371 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.415 -2.357 2.218 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -0.018 -3.693 4.695 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.018 -3.827 7.060 1.00 0.00 H new ATOM 0 HE3 TRP A 11 4.155 -0.867 3.847 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 3.315 -2.839 8.349 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.732 -0.505 5.701 1.00 0.00 H new ATOM 0 HH2 TRP A 11 5.317 -1.479 7.923 1.00 0.00 H new ATOM 139 N LYS A 12 0.898 0.825 0.653 1.00 0.00 N ATOM 140 CA LYS A 12 1.191 1.340 -0.679 1.00 0.00 C ATOM 141 C LYS A 12 1.976 2.645 -0.597 1.00 0.00 C ATOM 142 O LYS A 12 2.850 2.908 -1.423 1.00 0.00 O ATOM 143 CB LYS A 12 -0.107 1.561 -1.459 1.00 0.00 C ATOM 144 CG LYS A 12 -0.637 0.303 -2.126 1.00 0.00 C ATOM 145 CD LYS A 12 0.022 0.067 -3.474 1.00 0.00 C ATOM 146 CE LYS A 12 1.272 -0.789 -3.342 1.00 0.00 C ATOM 147 NZ LYS A 12 1.516 -1.606 -4.562 1.00 0.00 N ATOM 0 H LYS A 12 0.189 1.352 1.162 1.00 0.00 H new ATOM 0 HA LYS A 12 1.800 0.602 -1.201 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.867 1.951 -0.781 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.062 2.323 -2.220 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.460 -0.556 -1.478 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.716 0.386 -2.257 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.685 -0.421 -4.145 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.282 1.024 -3.926 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.133 -0.148 -3.156 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.172 -1.447 -2.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.377 -2.175 -4.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.705 -2.237 -4.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.637 -0.978 -5.382 1.00 0.00 H new ATOM 161 N TYR A 13 1.659 3.459 0.404 1.00 0.00 N ATOM 162 CA TYR A 13 2.334 4.737 0.593 1.00 0.00 C ATOM 163 C TYR A 13 3.529 4.589 1.530 1.00 0.00 C ATOM 164 O TYR A 13 4.564 5.230 1.342 1.00 0.00 O ATOM 165 CB TYR A 13 1.360 5.775 1.152 1.00 0.00 C ATOM 166 CG TYR A 13 -0.025 5.691 0.549 1.00 0.00 C ATOM 167 CD1 TYR A 13 -0.957 4.777 1.025 1.00 0.00 C ATOM 168 CD2 TYR A 13 -0.401 6.527 -0.495 1.00 0.00 C ATOM 169 CE1 TYR A 13 -2.222 4.696 0.477 1.00 0.00 C ATOM 170 CE2 TYR A 13 -1.665 6.455 -1.047 1.00 0.00 C ATOM 171 CZ TYR A 13 -2.572 5.538 -0.559 1.00 0.00 C ATOM 172 OH TYR A 13 -3.832 5.462 -1.106 1.00 0.00 O ATOM 0 H TYR A 13 0.939 3.256 1.097 1.00 0.00 H new ATOM 0 HA TYR A 13 2.696 5.074 -0.378 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.286 5.647 2.232 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.764 6.772 0.976 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.687 4.119 1.838 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.307 7.245 -0.881 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.933 3.978 0.857 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.942 7.114 -1.857 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.327 6.283 -0.903 1.00 0.00 H new ATOM 182 N PHE A 14 3.379 3.739 2.540 1.00 0.00 N ATOM 183 CA PHE A 14 4.444 3.505 3.508 1.00 0.00 C ATOM 184 C PHE A 14 5.388 2.408 3.024 1.00 0.00 C ATOM 185 O PHE A 14 4.954 1.312 2.670 1.00 0.00 O ATOM 186 CB PHE A 14 3.854 3.123 4.866 1.00 0.00 C ATOM 187 CG PHE A 14 2.822 4.094 5.366 1.00 0.00 C ATOM 188 CD1 PHE A 14 1.536 4.085 4.850 1.00 0.00 C ATOM 189 CD2 PHE A 14 3.138 5.016 6.350 1.00 0.00 C ATOM 190 CE1 PHE A 14 0.584 4.976 5.308 1.00 0.00 C ATOM 191 CE2 PHE A 14 2.191 5.910 6.812 1.00 0.00 C ATOM 192 CZ PHE A 14 0.912 5.891 6.289 1.00 0.00 C ATOM 0 H PHE A 14 2.530 3.200 2.710 1.00 0.00 H new ATOM 0 HA PHE A 14 5.013 4.429 3.614 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.404 2.133 4.792 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.660 3.053 5.597 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.275 3.373 4.081 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.136 5.036 6.761 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.415 4.957 4.899 1.00 0.00 H new ATOM 0 HE2 PHE A 14 2.450 6.623 7.581 1.00 0.00 H new ATOM 0 HZ PHE A 14 0.171 6.590 6.647 1.00 0.00 H new ATOM 202 N GLY A 15 6.682 2.711 3.011 1.00 0.00 N ATOM 203 CA GLY A 15 7.667 1.741 2.569 1.00 0.00 C ATOM 204 C GLY A 15 8.387 1.076 3.725 1.00 0.00 C ATOM 205 O GLY A 15 8.500 1.651 4.809 1.00 0.00 O ATOM 0 H GLY A 15 7.066 3.611 3.299 1.00 0.00 H new ATOM 0 HA2 GLY A 15 7.175 0.979 1.965 1.00 0.00 H new ATOM 0 HA3 GLY A 15 8.396 2.235 1.927 1.00 0.00 H new ATOM 435 N ILE A 30 7.926 2.149 10.653 1.00 0.00 N ATOM 436 CA ILE A 30 7.420 2.576 9.355 1.00 0.00 C ATOM 437 C ILE A 30 7.628 4.073 9.150 1.00 0.00 C ATOM 438 O ILE A 30 7.761 4.830 10.113 1.00 0.00 O ATOM 439 CB ILE A 30 5.923 2.251 9.199 1.00 0.00 C ATOM 440 CG1 ILE A 30 5.649 0.800 9.598 1.00 0.00 C ATOM 441 CG2 ILE A 30 5.471 2.507 7.769 1.00 0.00 C ATOM 442 CD1 ILE A 30 4.177 0.466 9.693 1.00 0.00 C ATOM 0 HA ILE A 30 7.983 2.026 8.601 1.00 0.00 H new ATOM 0 HB ILE A 30 5.354 2.904 9.861 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.117 0.137 8.870 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.121 0.601 10.560 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.411 2.273 7.675 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.635 3.555 7.518 1.00 0.00 H new ATOM 0 HG23 ILE A 30 6.044 1.877 7.088 1.00 0.00 H new ATOM 0 HD11 ILE A 30 4.059 -0.579 9.980 1.00 0.00 H new ATOM 0 HD12 ILE A 30 3.707 1.104 10.442 1.00 0.00 H new ATOM 0 HD13 ILE A 30 3.703 0.632 8.726 1.00 0.00 H new ATOM 454 N TYR A 31 7.653 4.494 7.891 1.00 0.00 N ATOM 455 CA TYR A 31 7.845 5.901 7.559 1.00 0.00 C ATOM 456 C TYR A 31 7.140 6.254 6.253 1.00 0.00 C ATOM 457 O TYR A 31 7.099 5.452 5.319 1.00 0.00 O ATOM 458 CB TYR A 31 9.337 6.222 7.449 1.00 0.00 C ATOM 459 CG TYR A 31 9.946 5.822 6.124 1.00 0.00 C ATOM 460 CD1 TYR A 31 9.939 6.695 5.042 1.00 0.00 C ATOM 461 CD2 TYR A 31 10.527 4.572 5.952 1.00 0.00 C ATOM 462 CE1 TYR A 31 10.493 6.334 3.830 1.00 0.00 C ATOM 463 CE2 TYR A 31 11.086 4.203 4.744 1.00 0.00 C ATOM 464 CZ TYR A 31 11.066 5.088 3.685 1.00 0.00 C ATOM 465 OH TYR A 31 11.620 4.724 2.480 1.00 0.00 O ATOM 0 H TYR A 31 7.543 3.881 7.083 1.00 0.00 H new ATOM 0 HA TYR A 31 7.409 6.499 8.359 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.482 7.292 7.598 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.870 5.714 8.253 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.493 7.672 5.151 1.00 0.00 H new ATOM 0 HD2 TYR A 31 10.542 3.876 6.778 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.478 7.024 2.999 1.00 0.00 H new ATOM 0 HE2 TYR A 31 11.536 3.228 4.629 1.00 0.00 H new ATOM 0 HH TYR A 31 11.981 3.816 2.547 1.00 0.00 H new ATOM 475 N CYS A 32 6.586 7.460 6.194 1.00 0.00 N ATOM 476 CA CYS A 32 5.882 7.922 5.004 1.00 0.00 C ATOM 477 C CYS A 32 6.840 8.616 4.040 1.00 0.00 C ATOM 478 O CYS A 32 7.142 9.800 4.194 1.00 0.00 O ATOM 479 CB CYS A 32 4.751 8.877 5.393 1.00 0.00 C ATOM 480 SG CYS A 32 3.813 9.534 3.977 1.00 0.00 S ATOM 0 H CYS A 32 6.611 8.136 6.957 1.00 0.00 H new ATOM 0 HA CYS A 32 5.457 7.052 4.503 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.064 8.357 6.060 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.171 9.711 5.955 1.00 0.00 H new ATOM 0 HG CYS A 32 2.548 9.570 4.274 1.00 0.00 H new ATOM 485 N ARG A 33 7.314 7.871 3.047 1.00 0.00 N ATOM 486 CA ARG A 33 8.239 8.414 2.059 1.00 0.00 C ATOM 487 C ARG A 33 7.765 9.777 1.563 1.00 0.00 C ATOM 488 O ARG A 33 8.541 10.732 1.508 1.00 0.00 O ATOM 489 CB ARG A 33 8.380 7.451 0.879 1.00 0.00 C ATOM 490 CG ARG A 33 8.206 5.990 1.261 1.00 0.00 C ATOM 491 CD ARG A 33 8.940 5.071 0.297 1.00 0.00 C ATOM 492 NE ARG A 33 8.338 5.079 -1.033 1.00 0.00 N ATOM 493 CZ ARG A 33 9.000 4.767 -2.142 1.00 0.00 C ATOM 494 NH1 ARG A 33 10.279 4.423 -2.079 1.00 0.00 N ATOM 495 NH2 ARG A 33 8.383 4.797 -3.316 1.00 0.00 N ATOM 0 H ARG A 33 7.073 6.890 2.905 1.00 0.00 H new ATOM 0 HA ARG A 33 9.211 8.538 2.537 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.642 7.710 0.120 1.00 0.00 H new ATOM 0 HB3 ARG A 33 9.363 7.585 0.427 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.579 5.830 2.273 1.00 0.00 H new ATOM 0 HG3 ARG A 33 7.145 5.739 1.269 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.983 5.380 0.225 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.935 4.055 0.691 1.00 0.00 H new ATOM 0 HE ARG A 33 7.355 5.338 -1.115 1.00 0.00 H new ATOM 0 HH11 ARG A 33 10.756 4.398 -1.178 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.785 4.184 -2.932 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.399 5.060 -3.368 1.00 0.00 H new ATOM 0 HH22 ARG A 33 8.893 4.557 -4.166 1.00 0.00 H new ATOM 509 N ILE A 34 6.489 9.860 1.204 1.00 0.00 N ATOM 510 CA ILE A 34 5.913 11.106 0.713 1.00 0.00 C ATOM 511 C ILE A 34 6.431 12.301 1.506 1.00 0.00 C ATOM 512 O ILE A 34 7.073 13.195 0.954 1.00 0.00 O ATOM 513 CB ILE A 34 4.375 11.083 0.788 1.00 0.00 C ATOM 514 CG1 ILE A 34 3.820 9.916 -0.032 1.00 0.00 C ATOM 515 CG2 ILE A 34 3.801 12.403 0.296 1.00 0.00 C ATOM 516 CD1 ILE A 34 2.335 9.697 0.156 1.00 0.00 C ATOM 0 H ILE A 34 5.834 9.079 1.244 1.00 0.00 H new ATOM 0 HA ILE A 34 6.217 11.205 -0.329 1.00 0.00 H new ATOM 0 HB ILE A 34 4.079 10.945 1.828 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.022 10.096 -1.088 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.351 9.005 0.243 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.713 12.371 0.355 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.175 13.217 0.918 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.103 12.568 -0.738 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.011 8.854 -0.455 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.128 9.485 1.205 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.794 10.594 -0.146 1.00 0.00 H new ATOM 528 N CYS A 35 6.150 12.309 2.805 1.00 0.00 N ATOM 529 CA CYS A 35 6.589 13.392 3.676 1.00 0.00 C ATOM 530 C CYS A 35 7.765 12.952 4.543 1.00 0.00 C ATOM 531 O CYS A 35 8.024 13.532 5.597 1.00 0.00 O ATOM 532 CB CYS A 35 5.434 13.860 4.564 1.00 0.00 C ATOM 533 SG CYS A 35 4.882 12.620 5.780 1.00 0.00 S ATOM 0 H CYS A 35 5.620 11.577 3.277 1.00 0.00 H new ATOM 0 HA CYS A 35 6.915 14.220 3.047 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.740 14.762 5.094 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.590 14.133 3.930 1.00 0.00 H new ATOM 0 HG CYS A 35 4.447 11.565 5.157 1.00 0.00 H new ATOM 538 N MET A 36 8.473 11.922 4.090 1.00 0.00 N ATOM 539 CA MET A 36 9.623 11.405 4.823 1.00 0.00 C ATOM 540 C MET A 36 9.408 11.528 6.328 1.00 0.00 C ATOM 541 O MET A 36 10.343 11.812 7.076 1.00 0.00 O ATOM 542 CB MET A 36 10.894 12.153 4.414 1.00 0.00 C ATOM 543 CG MET A 36 11.430 11.742 3.053 1.00 0.00 C ATOM 544 SD MET A 36 11.705 9.964 2.922 1.00 0.00 S ATOM 545 CE MET A 36 13.435 9.922 2.462 1.00 0.00 C ATOM 0 H MET A 36 8.271 11.430 3.220 1.00 0.00 H new ATOM 0 HA MET A 36 9.736 10.350 4.575 1.00 0.00 H new ATOM 0 HB2 MET A 36 10.689 13.224 4.406 1.00 0.00 H new ATOM 0 HB3 MET A 36 11.664 11.981 5.166 1.00 0.00 H new ATOM 0 HG2 MET A 36 10.727 12.055 2.281 1.00 0.00 H new ATOM 0 HG3 MET A 36 12.367 12.266 2.863 1.00 0.00 H new ATOM 0 HE1 MET A 36 13.755 8.887 2.343 1.00 0.00 H new ATOM 0 HE2 MET A 36 13.574 10.455 1.521 1.00 0.00 H new ATOM 0 HE3 MET A 36 14.030 10.399 3.241 1.00 0.00 H new ATOM 555 N ALA A 37 8.172 11.313 6.764 1.00 0.00 N ATOM 556 CA ALA A 37 7.835 11.398 8.180 1.00 0.00 C ATOM 557 C ALA A 37 7.692 10.010 8.795 1.00 0.00 C ATOM 558 O ALA A 37 6.903 9.192 8.324 1.00 0.00 O ATOM 559 CB ALA A 37 6.554 12.197 8.371 1.00 0.00 C ATOM 0 H ALA A 37 7.387 11.078 6.157 1.00 0.00 H new ATOM 0 HA ALA A 37 8.650 11.911 8.692 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.315 12.252 9.433 1.00 0.00 H new ATOM 0 HB2 ALA A 37 6.691 13.204 7.977 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.737 11.708 7.840 1.00 0.00 H new ATOM 565 N GLN A 38 8.461 9.752 9.848 1.00 0.00 N ATOM 566 CA GLN A 38 8.419 8.461 10.525 1.00 0.00 C ATOM 567 C GLN A 38 7.111 8.290 11.291 1.00 0.00 C ATOM 568 O GLN A 38 6.608 9.236 11.898 1.00 0.00 O ATOM 569 CB GLN A 38 9.605 8.325 11.482 1.00 0.00 C ATOM 570 CG GLN A 38 9.819 6.908 11.989 1.00 0.00 C ATOM 571 CD GLN A 38 9.089 6.637 13.290 1.00 0.00 C ATOM 572 OE1 GLN A 38 8.051 5.974 13.306 1.00 0.00 O ATOM 573 NE2 GLN A 38 9.628 7.150 14.389 1.00 0.00 N ATOM 0 H GLN A 38 9.120 10.419 10.250 1.00 0.00 H new ATOM 0 HA GLN A 38 8.480 7.680 9.767 1.00 0.00 H new ATOM 0 HB2 GLN A 38 10.510 8.661 10.976 1.00 0.00 H new ATOM 0 HB3 GLN A 38 9.451 8.987 12.334 1.00 0.00 H new ATOM 0 HG2 GLN A 38 9.480 6.200 11.232 1.00 0.00 H new ATOM 0 HG3 GLN A 38 10.886 6.735 12.132 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.489 7.693 14.329 1.00 0.00 H new ATOM 0 HE22 GLN A 38 9.181 7.001 15.294 1.00 0.00 H new ATOM 582 N ILE A 39 6.566 7.079 11.257 1.00 0.00 N ATOM 583 CA ILE A 39 5.317 6.784 11.948 1.00 0.00 C ATOM 584 C ILE A 39 5.530 5.755 13.053 1.00 0.00 C ATOM 585 O ILE A 39 6.095 4.687 12.820 1.00 0.00 O ATOM 586 CB ILE A 39 4.244 6.262 10.975 1.00 0.00 C ATOM 587 CG1 ILE A 39 3.887 7.340 9.949 1.00 0.00 C ATOM 588 CG2 ILE A 39 3.006 5.819 11.739 1.00 0.00 C ATOM 589 CD1 ILE A 39 4.698 7.254 8.675 1.00 0.00 C ATOM 0 H ILE A 39 6.970 6.286 10.758 1.00 0.00 H new ATOM 0 HA ILE A 39 4.971 7.720 12.388 1.00 0.00 H new ATOM 0 HB ILE A 39 4.646 5.400 10.443 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.828 7.259 9.702 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.035 8.322 10.399 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.257 5.453 11.037 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.273 5.022 12.434 1.00 0.00 H new ATOM 0 HG23 ILE A 39 2.600 6.664 12.295 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.392 8.048 7.994 1.00 0.00 H new ATOM 0 HD12 ILE A 39 5.757 7.365 8.909 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.531 6.286 8.202 1.00 0.00 H new ATOM 601 N ALA A 40 5.071 6.083 14.257 1.00 0.00 N ATOM 602 CA ALA A 40 5.208 5.185 15.397 1.00 0.00 C ATOM 603 C ALA A 40 4.204 4.040 15.317 1.00 0.00 C ATOM 604 O ALA A 40 3.102 4.129 15.857 1.00 0.00 O ATOM 605 CB ALA A 40 5.031 5.954 16.698 1.00 0.00 C ATOM 0 H ALA A 40 4.601 6.964 14.468 1.00 0.00 H new ATOM 0 HA ALA A 40 6.210 4.757 15.373 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.136 5.271 17.541 1.00 0.00 H new ATOM 0 HB2 ALA A 40 5.790 6.734 16.766 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.041 6.409 16.720 1.00 0.00 H new ATOM 611 N TYR A 41 4.593 2.965 14.639 1.00 0.00 N ATOM 612 CA TYR A 41 3.726 1.803 14.486 1.00 0.00 C ATOM 613 C TYR A 41 3.522 1.096 15.822 1.00 0.00 C ATOM 614 O TYR A 41 4.471 0.883 16.577 1.00 0.00 O ATOM 615 CB TYR A 41 4.319 0.829 13.466 1.00 0.00 C ATOM 616 CG TYR A 41 3.425 -0.353 13.167 1.00 0.00 C ATOM 617 CD1 TYR A 41 2.305 -0.214 12.356 1.00 0.00 C ATOM 618 CD2 TYR A 41 3.699 -1.608 13.696 1.00 0.00 C ATOM 619 CE1 TYR A 41 1.485 -1.291 12.080 1.00 0.00 C ATOM 620 CE2 TYR A 41 2.885 -2.690 13.425 1.00 0.00 C ATOM 621 CZ TYR A 41 1.779 -2.527 12.617 1.00 0.00 C ATOM 622 OH TYR A 41 0.965 -3.603 12.345 1.00 0.00 O ATOM 0 H TYR A 41 5.503 2.875 14.187 1.00 0.00 H new ATOM 0 HA TYR A 41 2.757 2.149 14.127 1.00 0.00 H new ATOM 0 HB2 TYR A 41 4.520 1.365 12.539 1.00 0.00 H new ATOM 0 HB3 TYR A 41 5.277 0.465 13.838 1.00 0.00 H new ATOM 0 HD1 TYR A 41 2.072 0.753 11.934 1.00 0.00 H new ATOM 0 HD2 TYR A 41 4.563 -1.740 14.330 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.619 -1.166 11.447 1.00 0.00 H new ATOM 0 HE2 TYR A 41 3.113 -3.659 13.844 1.00 0.00 H new ATOM 0 HH TYR A 41 0.518 -3.891 13.168 1.00 0.00 H new ATOM 632 N SER A 42 2.275 0.733 16.108 1.00 0.00 N ATOM 633 CA SER A 42 1.944 0.053 17.354 1.00 0.00 C ATOM 634 C SER A 42 0.603 -0.666 17.240 1.00 0.00 C ATOM 635 O SER A 42 -0.446 -0.033 17.129 1.00 0.00 O ATOM 636 CB SER A 42 1.902 1.053 18.511 1.00 0.00 C ATOM 637 OG SER A 42 3.184 1.607 18.751 1.00 0.00 O ATOM 0 H SER A 42 1.478 0.899 15.493 1.00 0.00 H new ATOM 0 HA SER A 42 2.719 -0.688 17.552 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.195 1.850 18.282 1.00 0.00 H new ATOM 0 HB3 SER A 42 1.542 0.557 19.412 1.00 0.00 H new ATOM 0 HG SER A 42 3.856 1.113 18.236 1.00 0.00 H new ATOM 643 N GLY A 43 0.646 -1.995 17.270 1.00 0.00 N ATOM 644 CA GLY A 43 -0.571 -2.779 17.169 1.00 0.00 C ATOM 645 C GLY A 43 -0.878 -3.192 15.743 1.00 0.00 C ATOM 646 O GLY A 43 -0.182 -4.029 15.170 1.00 0.00 O ATOM 0 H GLY A 43 1.502 -2.542 17.362 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.478 -3.670 17.790 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -1.406 -2.201 17.564 1.00 0.00 H new ATOM 650 N ASN A 44 -1.924 -2.605 15.170 1.00 0.00 N ATOM 651 CA ASN A 44 -2.322 -2.920 13.803 1.00 0.00 C ATOM 652 C ASN A 44 -1.987 -1.768 12.860 1.00 0.00 C ATOM 653 O ASN A 44 -1.415 -0.759 13.273 1.00 0.00 O ATOM 654 CB ASN A 44 -3.821 -3.222 13.743 1.00 0.00 C ATOM 655 CG ASN A 44 -4.231 -4.309 14.719 1.00 0.00 C ATOM 656 OD1 ASN A 44 -4.099 -5.498 14.431 1.00 0.00 O ATOM 657 ND2 ASN A 44 -4.732 -3.903 15.880 1.00 0.00 N ATOM 0 H ASN A 44 -2.511 -1.909 15.631 1.00 0.00 H new ATOM 0 HA ASN A 44 -1.767 -3.802 13.483 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.381 -2.312 13.960 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -4.087 -3.527 12.731 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -5.026 -4.588 16.576 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -4.823 -2.906 16.076 1.00 0.00 H new ATOM 664 N THR A 45 -2.346 -1.926 11.590 1.00 0.00 N ATOM 665 CA THR A 45 -2.083 -0.901 10.588 1.00 0.00 C ATOM 666 C THR A 45 -3.175 0.163 10.590 1.00 0.00 C ATOM 667 O THR A 45 -3.606 0.626 9.534 1.00 0.00 O ATOM 668 CB THR A 45 -1.978 -1.510 9.176 1.00 0.00 C ATOM 669 OG1 THR A 45 -3.210 -2.151 8.826 1.00 0.00 O ATOM 670 CG2 THR A 45 -0.839 -2.515 9.104 1.00 0.00 C ATOM 0 H THR A 45 -2.820 -2.755 11.231 1.00 0.00 H new ATOM 0 HA THR A 45 -1.130 -0.440 10.849 1.00 0.00 H new ATOM 0 HB THR A 45 -1.775 -0.704 8.471 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.136 -2.534 7.927 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.784 -2.932 8.098 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.101 -2.017 9.342 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.016 -3.318 9.820 1.00 0.00 H new ATOM 678 N SER A 46 -3.618 0.547 11.783 1.00 0.00 N ATOM 679 CA SER A 46 -4.662 1.555 11.922 1.00 0.00 C ATOM 680 C SER A 46 -4.070 2.960 11.878 1.00 0.00 C ATOM 681 O SER A 46 -4.570 3.834 11.171 1.00 0.00 O ATOM 682 CB SER A 46 -5.424 1.352 13.233 1.00 0.00 C ATOM 683 OG SER A 46 -6.349 2.403 13.453 1.00 0.00 O ATOM 0 H SER A 46 -3.270 0.175 12.667 1.00 0.00 H new ATOM 0 HA SER A 46 -5.353 1.444 11.086 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.952 0.399 13.207 1.00 0.00 H new ATOM 0 HB3 SER A 46 -4.719 1.304 14.063 1.00 0.00 H new ATOM 0 HG SER A 46 -6.824 2.249 14.296 1.00 0.00 H new ATOM 689 N ASN A 47 -3.000 3.170 12.638 1.00 0.00 N ATOM 690 CA ASN A 47 -2.339 4.469 12.687 1.00 0.00 C ATOM 691 C ASN A 47 -1.838 4.876 11.305 1.00 0.00 C ATOM 692 O ASN A 47 -1.770 6.062 10.981 1.00 0.00 O ATOM 693 CB ASN A 47 -1.171 4.433 13.675 1.00 0.00 C ATOM 694 CG ASN A 47 -1.634 4.285 15.112 1.00 0.00 C ATOM 695 OD1 ASN A 47 -1.952 3.185 15.563 1.00 0.00 O ATOM 696 ND2 ASN A 47 -1.673 5.397 15.837 1.00 0.00 N ATOM 0 H ASN A 47 -2.572 2.457 13.229 1.00 0.00 H new ATOM 0 HA ASN A 47 -3.067 5.207 13.022 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -0.510 3.604 13.422 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -0.587 5.348 13.577 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -1.976 5.361 16.810 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -1.400 6.287 15.421 1.00 0.00 H new ATOM 703 N LEU A 48 -1.488 3.884 10.492 1.00 0.00 N ATOM 704 CA LEU A 48 -0.994 4.138 9.144 1.00 0.00 C ATOM 705 C LEU A 48 -1.866 5.165 8.428 1.00 0.00 C ATOM 706 O LEU A 48 -1.422 6.276 8.138 1.00 0.00 O ATOM 707 CB LEU A 48 -0.955 2.837 8.340 1.00 0.00 C ATOM 708 CG LEU A 48 0.310 1.991 8.493 1.00 0.00 C ATOM 709 CD1 LEU A 48 1.516 2.728 7.931 1.00 0.00 C ATOM 710 CD2 LEU A 48 0.537 1.630 9.954 1.00 0.00 C ATOM 0 H LEU A 48 -1.538 2.897 10.744 1.00 0.00 H new ATOM 0 HA LEU A 48 0.016 4.539 9.224 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.812 2.229 8.629 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -1.079 3.081 7.285 1.00 0.00 H new ATOM 0 HG LEU A 48 0.177 1.068 7.928 1.00 0.00 H new ATOM 0 HD11 LEU A 48 2.407 2.111 8.049 1.00 0.00 H new ATOM 0 HD12 LEU A 48 1.355 2.935 6.873 1.00 0.00 H new ATOM 0 HD13 LEU A 48 1.651 3.667 8.468 1.00 0.00 H new ATOM 0 HD21 LEU A 48 1.441 1.028 10.044 1.00 0.00 H new ATOM 0 HD22 LEU A 48 0.648 2.542 10.541 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.316 1.061 10.325 1.00 0.00 H new ATOM 722 N SER A 49 -3.109 4.786 8.149 1.00 0.00 N ATOM 723 CA SER A 49 -4.043 5.674 7.466 1.00 0.00 C ATOM 724 C SER A 49 -4.276 6.945 8.277 1.00 0.00 C ATOM 725 O SER A 49 -4.290 8.049 7.732 1.00 0.00 O ATOM 726 CB SER A 49 -5.374 4.959 7.224 1.00 0.00 C ATOM 727 OG SER A 49 -5.323 4.173 6.046 1.00 0.00 O ATOM 0 H SER A 49 -3.493 3.871 8.385 1.00 0.00 H new ATOM 0 HA SER A 49 -3.607 5.951 6.506 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.610 4.325 8.078 1.00 0.00 H new ATOM 0 HB3 SER A 49 -6.175 5.693 7.141 1.00 0.00 H new ATOM 0 HG SER A 49 -6.231 3.910 5.789 1.00 0.00 H new ATOM 733 N TYR A 50 -4.458 6.781 9.583 1.00 0.00 N ATOM 734 CA TYR A 50 -4.693 7.914 10.470 1.00 0.00 C ATOM 735 C TYR A 50 -3.728 9.055 10.164 1.00 0.00 C ATOM 736 O TYR A 50 -4.099 10.229 10.216 1.00 0.00 O ATOM 737 CB TYR A 50 -4.545 7.485 11.931 1.00 0.00 C ATOM 738 CG TYR A 50 -5.321 8.350 12.898 1.00 0.00 C ATOM 739 CD1 TYR A 50 -4.883 9.628 13.223 1.00 0.00 C ATOM 740 CD2 TYR A 50 -6.492 7.889 13.488 1.00 0.00 C ATOM 741 CE1 TYR A 50 -5.588 10.421 14.106 1.00 0.00 C ATOM 742 CE2 TYR A 50 -7.204 8.676 14.371 1.00 0.00 C ATOM 743 CZ TYR A 50 -6.748 9.942 14.678 1.00 0.00 C ATOM 744 OH TYR A 50 -7.454 10.728 15.558 1.00 0.00 O ATOM 0 H TYR A 50 -4.447 5.874 10.050 1.00 0.00 H new ATOM 0 HA TYR A 50 -5.710 8.268 10.303 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -4.878 6.452 12.033 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.490 7.508 12.202 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -3.975 10.007 12.777 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -6.851 6.898 13.252 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -5.233 11.412 14.348 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -8.113 8.303 14.819 1.00 0.00 H new ATOM 0 HH TYR A 50 -8.246 10.241 15.868 1.00 0.00 H new ATOM 754 N HIS A 51 -2.487 8.702 9.843 1.00 0.00 N ATOM 755 CA HIS A 51 -1.467 9.696 9.526 1.00 0.00 C ATOM 756 C HIS A 51 -1.877 10.528 8.315 1.00 0.00 C ATOM 757 O HIS A 51 -1.914 11.758 8.377 1.00 0.00 O ATOM 758 CB HIS A 51 -0.126 9.013 9.260 1.00 0.00 C ATOM 759 CG HIS A 51 0.793 9.816 8.392 1.00 0.00 C ATOM 760 ND1 HIS A 51 0.921 9.867 7.045 1.00 0.00 N flip ATOM 761 CD2 HIS A 51 1.726 10.698 8.897 1.00 0.00 C flip ATOM 762 CE1 HIS A 51 1.917 10.769 6.764 1.00 0.00 C flip ATOM 763 NE2 HIS A 51 2.386 11.257 7.898 1.00 0.00 N flip ATOM 0 H HIS A 51 -2.164 7.736 9.796 1.00 0.00 H new ATOM 0 HA HIS A 51 -1.364 10.361 10.383 1.00 0.00 H new ATOM 0 HB2 HIS A 51 0.367 8.815 10.212 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -0.307 8.047 8.788 1.00 0.00 H new ATOM 0 HD2 HIS A 51 1.891 10.900 9.945 1.00 0.00 H new ATOM 0 HE1 HIS A 51 2.261 11.036 5.776 1.00 0.00 H new ATOM 0 HE2 HIS A 51 3.131 11.948 7.987 1.00 0.00 H new ATOM 771 N LEU A 52 -2.185 9.851 7.214 1.00 0.00 N ATOM 772 CA LEU A 52 -2.591 10.528 5.988 1.00 0.00 C ATOM 773 C LEU A 52 -3.862 11.342 6.211 1.00 0.00 C ATOM 774 O LEU A 52 -3.881 12.552 5.990 1.00 0.00 O ATOM 775 CB LEU A 52 -2.815 9.509 4.869 1.00 0.00 C ATOM 776 CG LEU A 52 -1.712 8.467 4.680 1.00 0.00 C ATOM 777 CD1 LEU A 52 -2.298 7.152 4.190 1.00 0.00 C ATOM 778 CD2 LEU A 52 -0.657 8.977 3.710 1.00 0.00 C ATOM 0 H LEU A 52 -2.161 8.834 7.146 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.791 11.209 5.696 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -3.752 8.986 5.063 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -2.940 10.050 3.931 1.00 0.00 H new ATOM 0 HG LEU A 52 -1.235 8.292 5.645 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -1.498 6.423 4.061 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.015 6.779 4.921 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -2.801 7.311 3.236 1.00 0.00 H new ATOM 0 HD21 LEU A 52 0.120 8.222 3.588 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -1.119 9.182 2.744 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -0.215 9.893 4.102 1.00 0.00 H new ATOM 790 N GLU A 53 -4.920 10.669 6.652 1.00 0.00 N ATOM 791 CA GLU A 53 -6.194 11.331 6.907 1.00 0.00 C ATOM 792 C GLU A 53 -5.979 12.786 7.313 1.00 0.00 C ATOM 793 O GLU A 53 -6.605 13.695 6.767 1.00 0.00 O ATOM 794 CB GLU A 53 -6.968 10.593 8.001 1.00 0.00 C ATOM 795 CG GLU A 53 -8.474 10.776 7.910 1.00 0.00 C ATOM 796 CD GLU A 53 -8.897 12.222 8.080 1.00 0.00 C ATOM 797 OE1 GLU A 53 -8.823 12.733 9.217 1.00 0.00 O ATOM 798 OE2 GLU A 53 -9.303 12.843 7.075 1.00 0.00 O ATOM 0 H GLU A 53 -4.920 9.666 6.840 1.00 0.00 H new ATOM 0 HA GLU A 53 -6.775 11.311 5.985 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.736 9.530 7.944 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.626 10.943 8.975 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.823 10.410 6.944 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -8.957 10.168 8.675 1.00 0.00 H new ATOM 805 N LYS A 54 -5.090 13.000 8.277 1.00 0.00 N ATOM 806 CA LYS A 54 -4.790 14.343 8.758 1.00 0.00 C ATOM 807 C LYS A 54 -3.699 14.993 7.913 1.00 0.00 C ATOM 808 O LYS A 54 -3.788 16.170 7.568 1.00 0.00 O ATOM 809 CB LYS A 54 -4.354 14.296 10.225 1.00 0.00 C ATOM 810 CG LYS A 54 -5.503 14.451 11.206 1.00 0.00 C ATOM 811 CD LYS A 54 -6.556 13.374 11.006 1.00 0.00 C ATOM 812 CE LYS A 54 -6.266 12.147 11.857 1.00 0.00 C ATOM 813 NZ LYS A 54 -7.412 11.195 11.866 1.00 0.00 N ATOM 0 H LYS A 54 -4.564 12.259 8.741 1.00 0.00 H new ATOM 0 HA LYS A 54 -5.696 14.943 8.673 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.850 13.348 10.415 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -3.625 15.086 10.404 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -5.121 14.403 12.226 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.958 15.434 11.082 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -7.538 13.772 11.262 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -6.591 13.089 9.955 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -5.378 11.643 11.476 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -6.044 12.457 12.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -7.324 10.554 12.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -8.304 11.726 11.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -7.409 10.640 10.986 1.00 0.00 H new ATOM 827 N ASN A 55 -2.672 14.217 7.583 1.00 0.00 N ATOM 828 CA ASN A 55 -1.564 14.718 6.777 1.00 0.00 C ATOM 829 C ASN A 55 -1.995 14.925 5.328 1.00 0.00 C ATOM 830 O ASN A 55 -2.190 16.057 4.883 1.00 0.00 O ATOM 831 CB ASN A 55 -0.384 13.746 6.835 1.00 0.00 C ATOM 832 CG ASN A 55 0.429 13.899 8.107 1.00 0.00 C ATOM 833 OD1 ASN A 55 1.564 14.375 8.078 1.00 0.00 O ATOM 834 ND2 ASN A 55 -0.151 13.494 9.231 1.00 0.00 N ATOM 0 H ASN A 55 -2.584 13.240 7.861 1.00 0.00 H new ATOM 0 HA ASN A 55 -1.255 15.680 7.187 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -0.755 12.724 6.765 1.00 0.00 H new ATOM 0 HB3 ASN A 55 0.262 13.911 5.972 1.00 0.00 H new ATOM 0 HD21 ASN A 55 0.346 13.571 10.118 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -1.094 13.106 9.207 1.00 0.00 H new ATOM 841 N HIS A 56 -2.144 13.825 4.597 1.00 0.00 N ATOM 842 CA HIS A 56 -2.554 13.886 3.199 1.00 0.00 C ATOM 843 C HIS A 56 -4.010 13.458 3.040 1.00 0.00 C ATOM 844 O HIS A 56 -4.344 12.275 3.097 1.00 0.00 O ATOM 845 CB HIS A 56 -1.653 12.996 2.342 1.00 0.00 C ATOM 846 CG HIS A 56 -0.196 13.136 2.660 1.00 0.00 C ATOM 847 ND1 HIS A 56 0.594 12.446 3.517 1.00 0.00 N flip ATOM 848 CD2 HIS A 56 0.617 14.078 2.067 1.00 0.00 C flip ATOM 849 CE1 HIS A 56 1.856 12.979 3.426 1.00 0.00 C flip ATOM 850 NE2 HIS A 56 1.844 13.962 2.544 1.00 0.00 N flip ATOM 0 H HIS A 56 -1.987 12.881 4.950 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.458 14.919 2.863 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -1.948 11.956 2.479 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -1.812 13.237 1.291 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.301 14.799 1.328 1.00 0.00 H new ATOM 0 HE1 HIS A 56 2.719 12.648 3.985 1.00 0.00 H new ATOM 0 HE2 HIS A 56 2.645 14.534 2.277 1.00 0.00 H new ATOM 858 N PRO A 57 -4.897 14.443 2.838 1.00 0.00 N ATOM 859 CA PRO A 57 -6.332 14.193 2.667 1.00 0.00 C ATOM 860 C PRO A 57 -6.647 13.504 1.344 1.00 0.00 C ATOM 861 O PRO A 57 -7.430 12.556 1.299 1.00 0.00 O ATOM 862 CB PRO A 57 -6.942 15.597 2.698 1.00 0.00 C ATOM 863 CG PRO A 57 -5.842 16.498 2.255 1.00 0.00 C ATOM 864 CD PRO A 57 -4.569 15.877 2.759 1.00 0.00 C ATOM 0 HA PRO A 57 -6.724 13.526 3.435 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -7.804 15.669 2.035 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -7.287 15.856 3.699 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -5.827 16.591 1.169 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -5.973 17.502 2.659 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -3.736 16.062 2.081 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -4.284 16.278 3.732 1.00 0.00 H new ATOM 872 N GLU A 58 -6.031 13.986 0.269 1.00 0.00 N ATOM 873 CA GLU A 58 -6.247 13.415 -1.055 1.00 0.00 C ATOM 874 C GLU A 58 -5.794 11.959 -1.100 1.00 0.00 C ATOM 875 O GLU A 58 -6.542 11.079 -1.526 1.00 0.00 O ATOM 876 CB GLU A 58 -5.498 14.227 -2.113 1.00 0.00 C ATOM 877 CG GLU A 58 -5.931 15.682 -2.184 1.00 0.00 C ATOM 878 CD GLU A 58 -4.979 16.535 -2.999 1.00 0.00 C ATOM 879 OE1 GLU A 58 -4.867 16.297 -4.220 1.00 0.00 O ATOM 880 OE2 GLU A 58 -4.346 17.441 -2.417 1.00 0.00 O ATOM 0 H GLU A 58 -5.379 14.770 0.289 1.00 0.00 H new ATOM 0 HA GLU A 58 -7.315 13.452 -1.269 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.429 14.185 -1.902 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.649 13.764 -3.088 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -6.928 15.739 -2.620 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -6.001 16.086 -1.174 1.00 0.00 H new ATOM 887 N GLU A 59 -4.564 11.714 -0.658 1.00 0.00 N ATOM 888 CA GLU A 59 -4.011 10.365 -0.650 1.00 0.00 C ATOM 889 C GLU A 59 -4.887 9.423 0.171 1.00 0.00 C ATOM 890 O GLU A 59 -5.206 8.316 -0.265 1.00 0.00 O ATOM 891 CB GLU A 59 -2.589 10.376 -0.086 1.00 0.00 C ATOM 892 CG GLU A 59 -1.559 10.950 -1.045 1.00 0.00 C ATOM 893 CD GLU A 59 -2.057 12.189 -1.763 1.00 0.00 C ATOM 894 OE1 GLU A 59 -1.899 13.299 -1.212 1.00 0.00 O ATOM 895 OE2 GLU A 59 -2.604 12.049 -2.877 1.00 0.00 O ATOM 0 H GLU A 59 -3.933 12.431 -0.301 1.00 0.00 H new ATOM 0 HA GLU A 59 -3.984 10.005 -1.679 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -2.577 10.956 0.837 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -2.302 9.357 0.175 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.651 11.195 -0.493 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -1.291 10.192 -1.781 1.00 0.00 H new ATOM 902 N PHE A 60 -5.273 9.870 1.361 1.00 0.00 N ATOM 903 CA PHE A 60 -6.111 9.067 2.244 1.00 0.00 C ATOM 904 C PHE A 60 -7.401 8.653 1.542 1.00 0.00 C ATOM 905 O PHE A 60 -7.765 7.476 1.532 1.00 0.00 O ATOM 906 CB PHE A 60 -6.439 9.847 3.519 1.00 0.00 C ATOM 907 CG PHE A 60 -7.642 9.323 4.250 1.00 0.00 C ATOM 908 CD1 PHE A 60 -7.561 8.162 5.002 1.00 0.00 C ATOM 909 CD2 PHE A 60 -8.854 9.991 4.185 1.00 0.00 C ATOM 910 CE1 PHE A 60 -8.667 7.678 5.674 1.00 0.00 C ATOM 911 CE2 PHE A 60 -9.963 9.512 4.855 1.00 0.00 C ATOM 912 CZ PHE A 60 -9.870 8.354 5.602 1.00 0.00 C ATOM 0 H PHE A 60 -5.019 10.784 1.736 1.00 0.00 H new ATOM 0 HA PHE A 60 -5.557 8.166 2.509 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -5.577 9.817 4.186 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -6.607 10.893 3.262 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -6.623 7.630 5.064 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -8.933 10.898 3.603 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -8.591 6.771 6.256 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -10.902 10.042 4.795 1.00 0.00 H new ATOM 0 HZ PHE A 60 -10.735 7.978 6.128 1.00 0.00 H new ATOM 922 N CYS A 61 -8.088 9.628 0.957 1.00 0.00 N ATOM 923 CA CYS A 61 -9.339 9.366 0.254 1.00 0.00 C ATOM 924 C CYS A 61 -9.203 8.157 -0.666 1.00 0.00 C ATOM 925 O CYS A 61 -10.062 7.277 -0.680 1.00 0.00 O ATOM 926 CB CYS A 61 -9.759 10.593 -0.556 1.00 0.00 C ATOM 927 SG CYS A 61 -11.520 10.643 -0.962 1.00 0.00 S ATOM 0 H CYS A 61 -7.800 10.607 0.955 1.00 0.00 H new ATOM 0 HA CYS A 61 -10.106 9.150 0.997 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -9.501 11.491 0.005 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.183 10.619 -1.481 1.00 0.00 H new ATOM 0 HG CYS A 61 -11.777 11.718 -1.646 1.00 0.00 H new ATOM 933 N GLU A 62 -8.118 8.123 -1.433 1.00 0.00 N ATOM 934 CA GLU A 62 -7.871 7.023 -2.358 1.00 0.00 C ATOM 935 C GLU A 62 -7.799 5.693 -1.614 1.00 0.00 C ATOM 936 O GLU A 62 -8.254 4.663 -2.114 1.00 0.00 O ATOM 937 CB GLU A 62 -6.572 7.258 -3.131 1.00 0.00 C ATOM 938 CG GLU A 62 -6.577 8.535 -3.955 1.00 0.00 C ATOM 939 CD GLU A 62 -5.234 8.818 -4.600 1.00 0.00 C ATOM 940 OE1 GLU A 62 -4.553 7.852 -5.002 1.00 0.00 O ATOM 941 OE2 GLU A 62 -4.865 10.007 -4.703 1.00 0.00 O ATOM 0 H GLU A 62 -7.396 8.844 -1.432 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.702 6.982 -3.063 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -5.741 7.293 -2.426 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -6.394 6.410 -3.792 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -7.340 8.460 -4.730 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -6.853 9.374 -3.316 1.00 0.00 H new ATOM 948 N PHE A 63 -7.223 5.722 -0.417 1.00 0.00 N ATOM 949 CA PHE A 63 -7.089 4.519 0.397 1.00 0.00 C ATOM 950 C PHE A 63 -8.457 4.006 0.839 1.00 0.00 C ATOM 951 O PHE A 63 -8.736 2.809 0.769 1.00 0.00 O ATOM 952 CB PHE A 63 -6.217 4.801 1.622 1.00 0.00 C ATOM 953 CG PHE A 63 -6.571 3.960 2.816 1.00 0.00 C ATOM 954 CD1 PHE A 63 -7.690 4.254 3.579 1.00 0.00 C ATOM 955 CD2 PHE A 63 -5.786 2.877 3.174 1.00 0.00 C ATOM 956 CE1 PHE A 63 -8.018 3.483 4.678 1.00 0.00 C ATOM 957 CE2 PHE A 63 -6.110 2.102 4.272 1.00 0.00 C ATOM 958 CZ PHE A 63 -7.227 2.406 5.025 1.00 0.00 C ATOM 0 H PHE A 63 -6.841 6.565 0.011 1.00 0.00 H new ATOM 0 HA PHE A 63 -6.612 3.750 -0.211 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -5.173 4.628 1.362 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.309 5.854 1.889 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -8.313 5.095 3.312 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -4.911 2.635 2.589 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -8.892 3.723 5.265 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -5.490 1.259 4.541 1.00 0.00 H new ATOM 0 HZ PHE A 63 -7.481 1.802 5.884 1.00 0.00 H new ATOM 968 N VAL A 64 -9.306 4.921 1.294 1.00 0.00 N ATOM 969 CA VAL A 64 -10.645 4.563 1.747 1.00 0.00 C ATOM 970 C VAL A 64 -11.540 4.184 0.573 1.00 0.00 C ATOM 971 O VAL A 64 -12.084 3.081 0.522 1.00 0.00 O ATOM 972 CB VAL A 64 -11.301 5.718 2.527 1.00 0.00 C ATOM 973 CG1 VAL A 64 -12.744 5.379 2.869 1.00 0.00 C ATOM 974 CG2 VAL A 64 -10.506 6.031 3.785 1.00 0.00 C ATOM 0 H VAL A 64 -9.091 5.916 1.359 1.00 0.00 H new ATOM 0 HA VAL A 64 -10.536 3.704 2.408 1.00 0.00 H new ATOM 0 HB VAL A 64 -11.301 6.606 1.895 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -13.191 6.206 3.420 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -13.305 5.209 1.950 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -12.771 4.478 3.482 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -10.984 6.849 4.323 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -10.472 5.148 4.423 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -9.491 6.320 3.512 1.00 0.00 H new