========================================================================== = Original Amino Acids Damping Parameters = = (6-31G** HF/LCAO Basis Set) = = = = Supplementary Material for: " = = "A GENERAL METHODOLOGY TO OPTIMIZE DAMPING FUNCTIONS TO = = ACCOUNT FOR CHARGE PENETRATION EFFECTS IN ELECTROSTATIC = = CALCULATIONS USING MULTICENTERED MULTIPOLAR EXPANSIONS" = = Araken S. Werneck, Tarcísio M.R. Filho and Laurent E. Dardenne = = July 2007 = ========================================================================== Original damping parameters for the twenty amino acids obtained from the crystal structures of papain (PDB ID: 1POP), cruzipain (PDB ID: 1AIM) and from the Sybyl6.8 (Tripos, Inc.) software. In this study not only the amino acid side chain were considered but also their peptide junctions. In this way each amino acid has the structure COH-NH-CR-CO-NH2, where R is the respective amino acid side chain, which is the molecular fragment used in the protein OME reassociation method. Original crystallographic coordinates were used for the calculations without modification, only the lacking hydrogens were added with standard geometries. bm - bond midpoint Alphas-vdW parameter set: obtained using only points at the vdW molecular surface; Alphas-inner parameter set: obtained using the five inner concentric molecular surfaces of grid points (constructed with the atomic vdW radii scaled by a factor ranging from 0.5 to 0.9); Alphas-med parameter set: obtained using the molecular surfaces constructed using the atomic vdW scaled by a factor ranging from 0.5 to 2.0. Damping Parameters: ================================================================== ALA12 PEPTIDE BOND Alphas-vdW Alphas-inner Alphas-med CA 9.025 4.253 4.444 HA 3.420 3.234 3.287 C 5.451 4.319 4.797 O 4.068 3.729 3.847 N 8.840 3.384 3.363 H 5.840 4.580 5.340 bm(CA-HA) 3.967 2.826 4.277 bm(C-O) 3.472 3.113 3.118 bm(CA-N) 7.361 9.789 8.965 bm(CA-C) 5.109 5.959 4.365 bm(N-H) 2.270 3.284 3.451 bm(N-C) 2.059 2.820 3.203 bm(C-N) 3.544 3.919 3.191 LATERAL CHAIN Alphas-vdW Alphas-inner Alphas-med CA 9.025 4.253 4.444 CB 7.218 10.244 11.074 HA 3.420 3.234 3.287 HB 3.640 3.492 3.454 bm(CA-CB) 5.574 9.697 11.607 bm(CA-HA) 3.967 2.826 4.277 bm(CB-HB) 2.601 1.913 2.356 ==================================================================== ARG59 PEPTIDE BOND Alphas-vdW Alphas-inner Alphas-med CA 6.733 8.839 5.506 HA 3.261 3.338 3.410 C 5.907 5.323 5.407 O 4.034 3.738 3.818 N 3.505 3.366 3.464 H 5.482 5.131 7.183 bm(CA-HA) 8.236 2.354 2.858 bm(C-O) 4.690 3.435 4.038 bm(CA-N) 1.095 9.341 8.538 bm(CA-C) 5.268 2.352 2.748 bm(N-H) 2.980 2.572 2.630 bm(N-C) 4.470 3.315 3.993 bm(C-N) 2.445 2.424 2.513 LATERAL CHAIN Alphas-vdW Alphas-inner Alphas-med CA 6.733 8.839 5.506 CB 13.426 8.098 9.039 CG 4.772 9.311 10.585 CD 12.012 9.646 11.854 NE 3.770 3.388 3.401 CZ 5.147 5.725 6.933 NH 3.494 3.256 3.301 HA 3.261 3.338 3.410 HB 3.270 3.385 3.411 HG 3.813 3.377 3.451 HD 3.454 3.167 3.319 HE 7.171 8.221 7.447 HH 6.127 5.086 5.581 bm(CA-CB) 1.041 15.077 7.966 bm(CB-CG) 10.971 11.076 7.939 bm(CG-CD) 10.971 11.076 7.939 bm(CD-NE) 3.542 0.979 2.303 bm(NE-CZ) 4.019 3.322 4.489 bm(CZ-NH) 3.407 3.442 3.501 bm(CA-HA) 8.236 2.354 2.858 bm(CB-HB) 8.790 2.034 2.428 bm(CG-HG) 2.620 2.056 2.417 bm(CD-HD) 2.975 2.381 2.751 bm(NE-HE) 2.641 3.080 2.983 bm(NH-HH) 5.223 3.683 4.613 ==================================================================== ASN18 PEPTIDE BOND Alphas-vdW Alphas-inner Alphas-med CA 9.473 12.800 11.885 HA 3.420 3.916 3.610 C 9.114 4.330 4.143 O 4.038 3.708 3.831 N 3.537 3.197 3.307 H 5.192 5.008 6.898 bm(CA-HA) 13.155 1.866 2.609 bm(C-O) 10.734 3.281 3.697 bm(CA-N) 2.421 3.707 2.541 bm(CA-C) 2.125 2.107 2.340 bm(N-H) 3.600 5.913 3.385 bm(N-C) 3.147 6.094 3.077 bm(C-N) 2.913 4.202 3.829 LATERAL CHAIN Alphas-vdW Alphas-inner Alphas-med CA 9.473 12.800 11.885 CB 6.832 11.051 10.587 CG 5.539 4.267 4.462 OD1 4.111 3.741 3.848 ND2 3.386 3.212 3.287 HA 3.420 3.916 3.610 HB 3.831 3.594 3.544 HD2 5.036 4.526 5.103 bm(CA-CB) 1.092 2.424 10.367 bm(CB-CG) 2.595 2.027 2.071 bm(CG-OD1) 3.090 3.494 3.417 bm(CG-ND2) 7.864 4.344 3.398 bm(CA-HA) 13.155 1.866 2.609 bm(CB-HB) 2.417 1.812 2.290 bm(ND2-HD2) 6.716 5.187 4.016 ==================================================================== ASP158 PEPTIDE BOND Alphas-vdW Alphas-inner Alphas-med CA 4.709 4.247 8.365 HA 4.926 3.225 3.480 C 4.190 5.117 4.306 O 3.971 3.751 3.838 N 6.948 3.217 3.311 H 4.055 5.318 5.757 bm(CA-HA) 1.931 2.658 2.499 bm(C-O) 4.768 2.665 3.246 bm(CA-N) 11.702 10.959 10.389 bm(CA-C) 3.098 2.395 2.270 bm(N-H) 2.416 3.948 3.586 bm(N-C) 1.850 4.004 3.235 bm(C-N) 2.661 5.471 4.456 LATERAL CHAIN Alphas-vdW Alphas-inner Alphas-med CA 4.709 4.247 8.365 CB 8.976 3.488 3.411 CG 4.985 3.920 4.794 OD 3.971 3.606 3.752 HA 4.926 3.225 3.480 HB 3.783 3.303 3.435 bm(CA-CB) 0.547 10.099 8.365 bm(CB-CG) 2.610 2.715 2.373 bm(CG-OD) 3.124 4.830 3.408 bm(CA-HA) 1.931 2.658 2.499 bm(CB-HB) 1.953 2.614 3.029 ==================================================================== CYS25 PEPTIDE BOND Alphas-vdW Alphas-inner Alphas-med CA 3.477 4.226 4.293 HA 3.578 2.878 3.487 C 9.679 4.363 4.724 O 4.049 3.739 3.823 N 3.640 3.225 3.364 H 5.023 4.419 4.503 bm(CA-HA) 6.024 2.640 2.805 bm(C-O) 3.519 3.303 3.621 bm(CA-N) 13.262 2.999 11.545 bm(CA-C) 5.599 2.300 2.569 bm(N-H) 3.153 7.235 3.766 bm(N-C) 2.450 3.860 2.861 bm(C-N) 3.066 4.578 2.986 LATERAL CHAIN Alphas-vdW Alphas-inner Alphas-med CA 3.477 4.226 4.293 CB 6.734 4.488 10.664 SG 3.104 3.049 3.053 HA 3.578 2.878 3.487 HB 3.240 3.796 3.394 HG 3.701 3.476 3.715 bm(CA-CB) 7.240 0.182 12.780 bm(CB-SG) 15.941 5.903 2.853 bm(CA-HA) 6.024 2.640 2.805 bm(CB-HB) 4.546 1.807 2.627 bm(SG-HG) 4.232 16.722 5.081 ==================================================================== GLN19 PEPTIDE BOND Alphas-vdW Alphas-inner Alphas-med CA 3.636 4.430 10.324 HA 3.566 3.301 3.557 C 7.483 5.186 5.094 O 4.009 3.720 3.824 N 3.440 3.274 3.325 H 4.752 5.223 5.132 bm(CA-HA) 8.298 2.681 2.608 bm(C-O) 5.485 3.307 3.669 bm(CA-N) 7.035 8.858 10.251 bm(CA-C) 7.616 2.240 2.704 bm(N-H) 4.561 3.494 3.515 bm(N-C) 4.900 3.111 4.045 bm(C-N) 2.703 3.922 2.963 LATERAL CHAIN Alphas-vdW Alphas-inner Alphas-med CA 3.636 4.430 10.324 CB 8.757 12.614 9.741 CG 7.599 10.936 9.576 CD 6.707 4.206 4.577 OE1 4.021 3.718 3.817 NE2 3.390 3.154 3.239 HA 3.566 3.301 3.557 HB 3.619 3.382 3.435 HG 3.714 3.381 3.485 HE1 5.324 4.582 5.332 bm(CA-CB) 5.379 9.962 10.314 bm(CB-CG) 3.887 2.833 3.127 bm(CG-CD) 3.887 2.833 3.127 bm(CD-OE1) 3.677 3.743 3.634 bm(CD-NE2) 3.025 3.954 3.256 bm(CA-HA) 8.298 2.681 2.608 bm(CB-HB) 2.718 2.074 2.506 bm(CG-HG) 2.479 1.967 2.299 bm(NE2-HE) 6.944 5.984 5.035 ==================================================================== GLU50 PEPTIDE BOND Alphas-vdW Alphas-inner Alphas-med CA 3.375 16.071 16.929 HA 3.966 3.252 3.368 C 4.716 4.895 5.272 O 4.058 3.750 3.820 N 3.609 3.207 3.314 H 5.086 7.250 9.981 bm(CA-HA) 2.695 2.489 2.875 bm(C-O) 3.773 2.964 3.418 bm(CA-N) 12.324 3.683 3.527 bm(CA-C) 7.992 2.409 2.946 bm(N-H) 2.626 6.900 3.272 bm(N-C) 3.351 4.398 4.019 bm(C-N) 2.350 3.447 2.955 LATERAL CHAIN Alphas-vdW Alphas-inner Alphas-med CA 3.375 16.071 16.929 CB 10.686 11.512 7.183 CG 6.289 4.054 6.712 CD 5.788 4.049 4.016 OE 4.048 3.625 3.768 HA 3.966 3.252 3.368 HB 3.484 3.317 3.454 HG 3.628 3.372 3.459 bm(CA-CB) 10.569 10.705 8.230 bm(CB-CG) 9.536 5.920 8.903 bm(CG-CD) 3.070 1.336 2.656 bm(CD-OE) 2.885 5.171 3.508 bm(CA-HA) 2.695 2.489 2.875 bm(CB-HB) 2.854 2.009 2.363 bm(CG-HG) 2.432 2.135 2.229 ==================================================================== GLY66 PEPTIDE BOND Alphas-vdW Alphas-inner Alphas-med CA 3.428 4.111 4.007 HA 3.440 3.195 3.413 C 6.779 4.142 5.017 O 4.049 3.728 3.835 N 3.511 3.375 3.361 H 4.556 4.773 4.660 bm(CA-HA) 19.418 2.555 2.792 bm(C-O) 3.999 3.451 3.337 bm(CA-N) 4.979 4.917 3.187 bm(CA-C) 4.898 3.175 6.330 bm(N-H) 9.443 3.530 4.603 bm(N-C) 2.932 2.879 3.180 bm(C-N) 20.000 5.322 2.944 ==================================================================== HIS81 PEPTIDE BOND Alphas-vdW Alphas-inner Alphas-med CA 9.600 7.696 9.314 HA 2.045 2.760 3.538 C 3.903 3.705 4.342 O 3.695 3.673 3.829 N 10.867 3.302 3.525 H 4.725 4.526 6.455 bm(CA-HA) 9.677 2.140 1.998 bm(C-O) 2.401 4.567 3.333 bm(CA-N) 11.061 3.428 2.092 bm(CA-C) 0.883 7.063 2.488 bm(N-H) 1.274 3.235 2.454 bm(N-C) 1.889 2.588 3.062 bm(C-N) 1.625 4.214 3.204 LATERAL CHAIN Alphas-vdW Alphas-inner Alphas-med CA 9.600 7.696 9.314 CB 11.133 10.884 10.764 CG 3.182 3.623 3.627 ND1 3.731 3.514 3.500 CD2 3.107 3.366 3.334 NE2 4.037 3.738 3.749 CE1 3.517 3.554 3.746 HA 2.045 2.760 3.538 HB 2.027 3.163 3.385 HND1 3.288 4.968 5.787 HCD2 4.129 3.829 3.863 HCE1 4.129 3.829 3.863 HNE2 3.288 4.968 5.787 bm(CA-CB) 0.005 0.325 0.677 bm(CB-CG) 0.005 0.325 0.677 bm(CG-ND1) 2.036 4.366 5.261 bm(CG-CD2) 1.983 2.014 2.277 bm(ND1-CE1) 2.210 5.144 3.290 bm(CD2-NE2) 2.064 3.993 3.863 bm(CE1-NE2) 2.360 3.415 4.090 bm(CA-HA) 9.677 2.140 1.998 bm(CB-HB) 2.607 1.695 2.061 bm(ND1-HND1) 2.527 3.055 3.157 bm(CD2-HCD2) 2.004 2.337 2.651 bm(CE1-HCE1) 2.004 2.337 2.651 bm(NE2-HNE2) 2.527 3.055 3.157 ==================================================================== ILE40 PEPTIDE BOND Alphas-vdW Alphas-inner Alphas-med CA 4.636 10.547 7.124 HA 3.436 3.259 3.368 C 7.293 4.527 5.565 O 4.079 3.732 3.843 N 3.465 3.157 3.346 H 6.623 6.677 5.584 bm(CA-HA) 8.586 2.839 3.318 bm(C-O) 3.666 3.400 3.814 bm(CA-N) 9.991 7.429 9.107 bm(CA-C) 10.379 4.501 2.637 bm(N-H) 3.300 3.851 3.218 bm(N-C) 3.581 5.996 3.353 bm(C-N) 2.877 4.685 3.108 LATERAL CHAIN Alphas-vdW Alphas-inner Alphas-med CA 4.636 10.547 7.124 CB 14.560 10.889 8.771 CG1 9.272 11.090 10.601 CG2 6.574 8.875 10.932 CD1 9.271 10.653 9.590 HA 3.436 3.259 3.368 HB 3.247 2.918 3.214 HG1 3.141 3.315 3.372 HG2 4.071 3.575 3.605 HD1 3.691 3.454 3.463 bm(CA-CB) 8.162 2.527 12.028 bm(CB-CG1) 10.444 9.473 9.627 bm(CB-CG2) 8.162 2.527 1.843 bm(CG1-CD1) 6.213 3.588 9.756 bm(CA-HA) 8.586 2.839 3.318 bm(CB-HB) 6.819 4.852 3.234 bm(CG1-HG1) 8.108 2.085 2.478 bm(CG2-HG2) 2.331 1.860 2.226 bm(CD1-HD1) 2.573 1.974 2.436 ==================================================================== LEU121 PEPTIDE BOND Alphas-vdW Alphas-inner Alphas-med CA 6.917 9.963 9.630 HA 5.071 3.471 3.588 C 11.840 4.261 4.717 O 4.108 3.718 3.847 N 3.539 3.174 3.313 H 4.489 5.330 4.627 bm(CA-HA) 2.169 2.444 2.506 bm(C-O) 3.542 3.747 3.499 bm(CA-N) 8.973 10.445 9.830 bm(CA-C) 10.638 2.340 3.142 bm(N-H) 3.353 4.297 5.507 bm(N-C) 3.809 5.842 3.134 bm(C-N) 2.406 5.832 3.457 LATERAL CHAIN Alphas-vdW Alphas-inner Alphas-med CA 6.917 9.963 9.630 CB 9.020 11.203 10.699 CG 7.347 9.545 11.077 CD1 8.190 12.517 9.850 CD2 8.190 12.517 9.850 HA 5.071 3.471 3.588 HB 3.179 3.389 3.598 HG 3.347 3.258 3.354 HD1 4.182 3.534 3.611 HD2 4.182 3.534 3.611 bm(CA-CB) 19.999 5.760 9.834 bm(CB-CG) 7.020 11.401 8.158 bm(CG-CD1) 10.439 11.473 9.520 bm(CG-CD2) 10.439 11.473 9.520 bm(CA-HA) 2.169 2.444 2.506 bm(CB-HB) 6.919 1.989 2.174 bm(CG-HG) 6.999 2.338 2.736 bm(CD1-HD1) 2.264 1.852 2.198 bm(CD2-HD2) 2.264 1.852 2.198 ==================================================================== LYS174 PEPTIDE BOND Alphas-vdW Alphas-inner Alphas-med CA 7.513 8.892 11.203 HA 3.492 2.783 3.396 C 5.779 6.779 4.166 O 4.010 3.744 3.826 N 3.479 3.274 3.325 H 6.077 4.326 6.423 bm(CA-HA) 3.122 4.312 2.978 bm(C-O) 4.827 2.658 3.542 bm(CA-N) 2.380 4.772 2.933 bm(CA-C) 11.714 2.846 5.164 bm(N-H) 4.390 4.726 3.164 bm(N-C) 2.831 4.550 3.549 bm(C-N) 2.494 2.486 3.121 LATERAL CHAIN Alphas-vdW Alphas-inner Alphas-med CA 7.513 8.892 11.203 CB 11.787 13.859 9.089 CG 12.664 11.999 6.651 CD 12.664 11.999 6.651 CE 6.629 10.527 10.748 NZ 8.050 4.315 3.982 HA 3.492 2.783 3.396 HB 3.218 3.260 3.404 HG 3.221 3.302 3.374 HD 3.470 3.364 3.353 HE 4.193 3.647 3.499 HZ 7.525 4.599 4.417 bm(CA-CB) 7.849 8.124 8.506 bm(CB-CG) 7.513 13.262 9.387 bm(CG-CD) 7.513 13.262 9.387 bm(CD-CE) 7.513 13.262 9.387 bm(CE-NZ) 10.982 6.854 15.575 bm(CA-HA) 3.122 4.312 2.978 bm(CB-HB) 5.334 2.225 2.555 bm(CG-HG) 6.639 2.070 2.518 bm(CD-HD) 2.706 2.084 2.467 bm(CE-HE) 2.442 1.969 2.527 bm(NZ-HZ) 2.600 2.414 3.099 ==================================================================== MET145 PEPTIDE BOND Alphas-vdW Alphas-inner Alphas-med CA 9.023 7.873 9.015 HA 3.509 2.968 3.652 C 3.814 4.214 5.448 O 4.050 3.630 3.814 N 3.699 3.266 3.317 H 4.008 4.631 6.247 bm(CA-HA) 6.596 2.963 2.541 bm(C-O) 3.868 5.375 3.607 bm(CA-N) 8.485 9.518 9.058 bm(CA-C) 7.638 2.552 2.453 bm(N-H) 2.812 3.829 3.012 bm(N-C) 3.906 1.766 3.998 bm(C-N) 3.192 3.482 3.042 LATERAL CHAIN Alphas-vdW Alphas-inner Alphas-med CA 9.023 7.873 9.015 CB 13.345 10.369 9.448 CG 10.059 4.087 4.393 SD 3.129 3.044 3.044 CE 8.826 11.035 9.366 HA 3.509 2.968 3.652 HB 3.238 3.762 3.470 HG 4.254 3.161 3.907 HE 3.215 3.528 3.302 bm(CA-CB) 8.136 0.004 0.471 bm(CB-CG) 8.136 0.004 0.471 bm(CG-SD) 2.788 7.551 3.951 bm(SD-CE) 2.788 7.551 3.951 bm(CA-HA) 6.596 2.963 2.541 bm(CB-HB) 11.788 1.366 1.977 bm(CG-HG) 2.184 1.915 1.764 bm(CE-HE) 3.858 1.759 2.490 ==================================================================== PHE141 PEPTIDE BOND Alphas-vdW Alphas-inner Alphas-med CA 3.270 10.320 6.841 HA 3.710 3.379 3.610 C 8.031 12.945 5.257 O 4.112 3.758 3.850 N 3.500 3.269 3.328 H 5.641 4.551 5.058 bm(CA-HA) 7.132 2.081 2.403 bm(C-O) 3.726 2.851 3.542 bm(CA-N) 17.280 8.251 15.371 bm(CA-C) 10.053 3.686 2.728 bm(N-H) 4.763 3.659 3.419 bm(N-C) 2.401 3.013 2.921 bm(C-N) 2.865 3.125 3.583 LATERAL CHAIN Alphas-vdW Alphas-inner Alphas-med CA 3.270 10.320 6.841 CB 4.495 3.920 7.530 CG 3.252 3.312 3.284 CD1 3.300 3.304 3.261 CD2 3.300 3.304 3.261 CE1 3.300 3.304 3.261 CE2 3.300 3.304 3.261 CZ 3.300 3.304 3.261 HA 3.710 3.379 3.610 HB 3.684 3.300 3.574 HD1 3.590 3.350 3.472 HD2 3.590 3.350 3.472 HE1 3.590 3.350 3.472 HE2 3.590 3.350 3.472 HZ 3.590 3.350 3.472 bm(CA-CB) 9.042 11.556 5.358 bm(CB-CG) 1.917 1.424 1.904 bm(CG-CD1) 3.715 2.634 2.990 bm(CG-CD2) 3.715 2.634 2.990 bm(CD1-CE1) 3.715 2.634 2.990 bm(CD2-CE2) 3.715 2.634 2.990 bm(CE1-CZ) 3.715 2.634 2.990 bm(CE2-CZ) 3.715 2.634 2.990 bm(CA-HA) 7.132 2.081 2.403 bm(CB-HB) 2.572 2.462 2.270 bm(CD1-HD1) 4.759 3.294 4.179 bm(CD2-HD2) 4.759 3.294 4.179 bm(CE1-HE1) 4.759 3.294 4.179 bm(CE2-HE2) 4.759 3.294 4.179 bm(CZ-HZ) 4.759 3.294 4.179 ==================================================================== PRO15 PEPTIDE BOND Alphas-vdW Alphas-inner Alphas-med CA 13.931 10.191 9.284 HA 3.546 3.399 3.458 C1 5.221 4.988 6.364 O1 4.062 3.707 3.842 C2 5.723 3.940 3.967 O2 4.108 3.762 3.848 N 3.666 3.350 3.464 bm(CA-HA) 2.637 1.838 2.193 bm(CA-C1) 10.638 3.583 2.180 bm(N-C2) 2.556 2.652 2.980 bm(CA-N) 2.253 2.696 2.592 bm(C1-O1) 4.293 3.554 3.536 bm(C2-O2) 3.416 3.281 3.684 bm(C1-N) 3.131 3.038 5.544 LATERAL CHAIN Alphas-vdW Alphas-inner Alphas-med N 3.666 3.350 3.464 CA 13.931 10.191 9.284 CB 4.252 10.404 9.125 CG 4.297 4.305 8.589 CD 3.960 8.256 4.373 HA 3.546 3.399 3.458 HB 3.488 3.385 3.464 HG 3.488 3.385 3.464 HD 3.488 3.385 3.464 bm(CA-N) 2.253 2.696 2.592 bm(N-CD) 3.972 2.618 4.000 bm(CA-CB) 13.931 10.191 9.284 bm(CB-CG) 9.068 8.687 9.886 bm(CG-CD) 9.068 8.687 9.886 bm(CA-HA) 2.637 1.838 2.193 bm(CB-HB) 2.906 2.079 2.428 bm(CG-HD) 2.906 2.079 2.428 bm(CD-HD) 2.906 2.079 2.428 ==================================================================== SER176 PEPTIDE BOND Alphas-vdW Alphas-inner Alphas-med CA 4.067 4.158 4.016 HA 3.402 3.178 3.404 C 6.265 4.395 4.582 O 4.048 3.745 3.849 N 3.460 3.248 3.344 H 4.831 4.894 4.816 bm(CA-HA) 4.637 3.195 3.033 bm(C-O) 3.612 2.980 3.042 bm(CA-N) 5.179 4.691 4.331 bm(CA-C) 2.738 2.369 3.821 bm(N-H) 5.276 3.961 3.739 bm(N-C) 4.654 3.701 4.062 bm(C-N) 2.665 3.568 3.233 LATERAL CHAIN Alphas-vdW Alphas-inner Alphas-med CA 4.067 4.158 4.016 CB 6.207 10.456 4.199 OG 4.148 3.757 3.837 HA 3.402 3.178 3.404 HB 4.348 3.449 3.483 HG 4.434 3.774 4.137 bm(CA-CB) 1.483 10.637 14.800 bm(CB-OG) 2.967 5.432 4.526 bm(CA-HA) 4.637 3.195 3.033 bm(CB-HB) 2.220 1.995 2.637 bm(OG-HG) 3.600 5.459 4.504 ==================================================================== THR204 PEPTIDE BOND Alphas-vdW Alphas-inner Alphas-med CA 11.144 13.050 11.461 HA 3.581 3.464 3.496 C 4.212 4.229 4.531 O 4.094 3.746 3.859 N 3.484 3.207 3.358 H 4.946 4.081 4.750 bm(CA-HA) 3.074 2.052 2.794 bm(C-O) 4.836 3.714 3.824 bm(CA-N) 8.353 8.766 8.689 bm(CA-C) 15.468 4.248 2.653 bm(N-H) 3.041 10.949 3.398 bm(N-C) 4.362 4.605 2.957 bm(C-N) 2.682 4.767 3.642 LATERAL CHAIN Alphas-vdW Alphas-inner Alphas-med CA 11.144 13.050 11.461 CB 11.747 4.818 8.616 OG1 4.128 3.780 3.879 CG2 9.346 3.876 11.675 HA 3.581 3.464 3.496 HB 3.389 3.018 3.190 HG1 3.981 3.483 3.787 HG2 4.026 3.526 3.588 bm(CA-CB) 6.826 10.773 9.347 bm(CB-OG1) 3.243 2.039 3.476 bm(CB-CG2) 8.762 4.328 2.497 bm(CA-HA) 3.074 2.052 2.794 bm(CB-HB) 2.847 3.082 2.972 bm(OG1-HG1) 4.122 6.316 5.426 bm(CG2-HG2) 2.362 2.180 2.245 ==================================================================== TRP177 PEPTIDE BOND Alphas-vdW Alphas-inner Alphas-med CA 4.087 8.855 7.934 HA 3.496 3.422 3.354 C 4.074 4.488 4.306 O 4.074 3.740 3.859 N 3.784 3.264 3.455 H 5.076 5.521 4.646 bm(CA-HA) 4.533 2.197 2.876 bm(C-O) 4.526 3.197 3.189 bm(CA-N) 4.788 8.896 7.419 bm(CA-C) 2.801 2.208 3.009 bm(N-H) 3.199 3.518 3.516 bm(N-C) 2.369 5.895 3.148 bm(C-N) 2.564 3.240 3.489 LATERAL CHAIN Alphas-vdW Alphas-inner Alphas-med CA 4.087 8.855 7.934 CB 6.170 11.397 10.331 CG 3.913 3.206 3.358 CD1 3.493 3.727 3.412 CD2 3.713 3.347 3.357 NE1 3.915 3.707 3.546 CE2 3.802 3.314 3.259 CE3 4.095 3.648 3.727 CZ2 3.802 3.314 3.259 CZ3 3.802 3.314 3.259 CH2 3.802 3.314 3.259 HA 3.496 3.422 3.354 HB 3.483 3.181 3.295 HD1 3.951 3.637 3.928 HNE1 4.065 4.068 4.644 HCE2 3.867 3.398 3.599 HCZ2 3.867 3.398 3.599 HCZ3 3.867 3.398 3.599 HCH2 3.867 3.398 3.599 bm(CA-CB) 10.956 8.897 9.178 bm(CB-CG) 1.222 2.103 2.834 bm(CG-CD1) 3.100 2.088 2.570 bm(CG-CD2) 2.715 4.993 2.949 bm(CD1-NE1) 2.090 1.867 3.182 bm(NE1-CE3) 2.728 4.164 4.079 bm(CD2-CE3) 2.750 2.866 2.917 bm(CD2-CE2) 2.121 2.051 2.324 bm(CE2-CZ2) 2.441 2.651 3.299 bm(CE3-CZ3) 2.121 2.051 2.324 bm(CZ2-CH2) 2.441 2.651 3.299 bm(CZ3-CH2) 2.441 2.651 3.299 bm(CA-HA) 4.533 2.197 2.876 bm(CB-HB) 2.896 2.435 2.813 bm(CD1-HD1) 4.093 2.395 2.685 bm(NE1-HNE1) 3.793 3.088 3.148 bm(CE2-HCE2) 2.680 2.965 3.173 bm(CZ2-HCZ2) 2.680 2.965 3.173 bm(CH2_HCH2) 2.680 2.965 3.173 bm(CZ3-HCZ3) 2.680 2.965 3.173 ==================================================================== TYR203 PEPTIDE BOND Alphas-vdW Alphas-inner Alphas-med CA 7.885 6.644 9.122 HA 3.625 3.200 3.712 C 6.559 4.508 4.917 O 4.053 3.738 3.846 N 4.281 3.300 3.419 H 4.350 4.618 4.545 bm(CA-HA) 2.858 2.575 2.460 bm(C-O) 3.742 3.066 3.089 bm(CA-N) 5.159 9.786 3.854 bm(CA-C) 7.504 2.060 2.839 bm(N-H) 3.100 3.793 6.086 bm(N-C) 2.154 3.625 4.491 bm(C-N) 2.699 2.977 3.059 LATERAL CHAIN Alphas-vdW Alphas-inner Alphas-med CA 7.885 6.644 9.122 CB 8.186 11.734 4.135 CG 3.412 3.312 3.235 CD1 3.412 3.312 3.235 CD2 3.412 3.312 3.235 CE1 3.412 3.312 3.235 CE2 3.412 3.312 3.235 CZ 4.510 3.723 3.809 OH 4.111 3.825 3.885 HA 3.625 3.200 3.712 HB 3.257 3.329 3.305 HD1 3.951 3.509 3.703 HD2 3.951 3.509 3.703 HE1 3.951 3.509 3.703 HE2 3.951 3.509 3.703 HH 4.683 4.006 3.995 bm(CA-CB) 7.027 10.757 11.107 bm(CB-CG) 5.955 7.513 6.828 bm(CG-CD1) 3.813 2.633 3.689 bm(CG-CD2) 3.813 2.633 3.689 bm(CD1-CE1) 3.813 2.633 3.689 bm(CD2-CE2) 3.813 2.633 3.689 bm(CE1-CZ) 2.476 2.339 2.607 bm(CE2-CZ) 2.476 2.339 2.607 bm(CZ-OH) 4.014 5.934 6.005 bm(CA-HA) 2.858 2.575 2.460 bm(CB-HB) 9.143 2.211 3.043 bm(CD1-HD1) 2.673 2.719 2.802 bm(CD2-HD2) 2.673 2.719 2.802 bm(CE1-HE1) 2.673 2.719 2.802 bm(CE2-HE2) 2.673 2.719 2.802 bm(OH-HH) 4.090 4.570 5.831 ==================================================================== VAL13 PEPTIDE BOND Alphas-vdW Alphas-inner Alphas-med CA 4.444 11.160 7.962 HA 3.383 3.267 3.423 C 4.173 4.250 4.548 O 4.050 3.716 3.835 N 3.407 3.247 3.395 H 5.850 5.063 4.893 bm(CA-HA) 9.982 2.468 2.852 bm(C-O) 4.457 3.192 3.348 bm(CA-N) 6.936 2.515 2.384 bm(CA-C) 8.615 3.282 2.297 bm(N-H) 4.672 4.342 3.508 bm(N-C) 7.309 3.633 3.234 bm(C-N) 2.914 5.263 4.684 LATERAL CHAIN Alphas-vdW Alphas-inner Alphas-med CA 4.444 11.160 7.962 CB 6.379 11.287 9.668 CG1 12.455 11.607 10.698 CG2 12.455 11.607 10.698 HA 3.383 3.267 3.423 HB 3.260 3.146 3.189 HG1 3.796 3.422 3.528 HG2 3.796 3.422 3.528 bm(CA-CB) 7.863 10.579 10.758 bm(CB-CG1) 8.528 2.713 3.366 bm(CB-CG2) 8.528 2.713 3.366 bm(CA-HA) 9.982 2.468 2.852 bm(CB-HB) 13.129 7.200 9.333 bm(CG1-HG1) 2.456 1.956 2.278 bm(CG2-HG2) 2.456 1.956 2.278 ================================================================== ================================================================== Amino acids Conformations used to obtain the mean values shown in Tables IV, V and VI. ALA12 ATOM 1 N ALA A 12 42.198 72.272 4.573 ATOM 2 H ALA A 12 42.254 71.284 4.721 ATOM 3 CA ALA A 12 40.879 72.836 4.719 ATOM 4 CB ALA A 12 39.934 71.987 3.857 ATOM 5 C ALA A 12 40.413 72.852 6.173 ATOM 6 O ALA A 12 39.223 73.115 6.392 ATOM 7 HA ALA A 12 40.887 73.900 4.369 ATOM 8 1HB ALA A 12 38.901 72.385 3.938 ATOM 9 2HB ALA A 12 39.953 70.935 4.212 ATOM 10 3HB ALA A 12 40.263 72.026 2.798 ATOM 11 C A 11 43.243 72.998 4.222 ATOM 12 O A 11 43.095 74.185 4.036 ATOM 13 N A 13 41.234 72.559 7.172 ATOM 14 H A 13 42.202 72.354 7.034 ATOM 15 H A 11 44.258 72.560 4.118 ATOM 16 H A 13 40.904 72.575 8.232 ALA ATOM 1 N ALA 2 0.000 0.000 0.000 ATOM 10 H ALA 2 1.000 0.000 0.000 ATOM 2 CA ALA 2 -0.704 1.271 0.000 ATOM 5 CB ALA 2 -0.631 1.901 1.392 ATOM 3 C ALA 2 0.003 2.242 -0.947 ATOM 4 O ALA 2 1.229 2.347 -0.929 ATOM 6 HA ALA 2 -1.751 1.123 -0.305 ATOM 7 HB1 ALA 2 -1.165 2.863 1.389 ATOM 8 HB2 ALA 2 -1.097 1.225 2.126 ATOM 9 HB3 ALA 2 0.422 2.067 1.665 ATOM 15 C 1 -0.652 -1.176 0.000 ATOM 17 O 1 -1.879 -1.262 0.000 ATOM 11 N 3 -0.780 2.953 -1.778 ATOM 12 H2 3 -0.379 3.604 -2.421 ATOM 16 H1 1 -0.066 -2.094 0.000 ATOM 13 H 3 -1.771 2.820 -1.741 ARG59 ATOM 1 N ARG A 59 16.725 80.375 16.894 ATOM 2 H ARG A 59 17.459 80.397 16.212 ATOM 3 CA ARG A 59 16.037 79.097 17.034 ATOM 4 CB ARG A 59 16.026 78.354 15.696 ATOM 5 CG ARG A 59 15.081 79.024 14.693 ATOM 6 CD ARG A 59 15.124 78.335 13.328 ATOM 7 NE ARG A 59 16.391 78.636 12.636 ATOM 8 CZ ARG A 59 16.518 79.107 11.384 ATOM 9 HE ARG A 59 17.217 78.473 13.180 ATOM 10 NH1 ARG A 59 15.445 79.377 10.625 ATOM 11 1HR1 ARG A 59 14.526 79.254 10.998 ATOM 12 1HR2 ARG A 59 15.563 79.645 9.669 ATOM 13 NH2 ARG A 59 17.739 79.322 10.880 ATOM 14 2HR1 ARG A 59 17.841 79.660 9.944 ATOM 15 2HR2 ARG A 59 18.551 79.168 11.445 ATOM 16 C ARG A 59 16.829 78.295 18.075 ATOM 17 O ARG A 59 16.273 77.424 18.729 ATOM 18 HA ARG A 59 14.981 79.275 17.363 ATOM 19 1HB ARG A 59 17.059 78.349 15.263 ATOM 20 2HB ARG A 59 15.684 77.300 15.857 ATOM 21 1HG ARG A 59 14.031 78.976 15.079 ATOM 22 2HG ARG A 59 15.379 80.095 14.556 ATOM 23 1HD ARG A 59 15.040 77.227 13.466 ATOM 24 2HD ARG A 59 14.272 78.698 12.699 ATOM 25 C A 58 16.396 81.426 17.641 ATOM 26 O A 58 15.383 81.403 18.325 ATOM 27 N A 60 18.115 78.547 18.238 ATOM 28 H A 60 18.611 79.185 17.648 ATOM 29 H A 58 17.029 82.337 17.656 ATOM 30 H A 60 18.734 78.082 19.033 ARG98 ATOM 1 N ARG A 98 25.065 93.705 12.007 ATOM 2 H ARG A 98 24.264 93.465 12.554 ATOM 3 CA ARG A 98 24.937 94.953 11.243 ATOM 4 CB ARG A 98 23.622 95.698 11.533 ATOM 5 CG ARG A 98 22.334 94.863 11.606 ATOM 6 CD ARG A 98 22.054 94.318 13.016 ATOM 7 NE ARG A 98 21.874 95.423 13.979 ATOM 8 CZ ARG A 98 22.673 95.702 15.027 ATOM 9 HE ARG A 98 21.070 95.997 13.821 ATOM 10 NH1 ARG A 98 23.729 94.937 15.328 ATOM 11 1HR1 ARG A 98 23.934 94.119 14.794 ATOM 12 1HR2 ARG A 98 24.313 95.186 16.105 ATOM 13 NH2 ARG A 98 22.439 96.792 15.769 ATOM 14 2HR1 ARG A 98 23.040 97.000 16.543 ATOM 15 2HR2 ARG A 98 21.670 97.396 15.564 ATOM 16 C ARG A 98 26.064 95.925 11.594 ATOM 17 O ARG A 98 26.608 96.607 10.724 ATOM 18 HA ARG A 98 24.966 94.725 10.147 ATOM 19 1HB ARG A 98 23.696 96.215 12.524 ATOM 20 2HB ARG A 98 23.437 96.457 10.730 ATOM 21 1HG ARG A 98 21.460 95.496 11.306 ATOM 22 2HG ARG A 98 22.416 93.988 10.912 ATOM 23 1HD ARG A 98 21.121 93.699 12.999 ATOM 24 2HD ARG A 98 22.916 93.685 13.350 ATOM 25 C A 97 26.112 92.880 11.896 ATOM 26 O A 97 27.112 93.165 11.232 ATOM 27 N A 99 26.474 95.911 12.859 ATOM 28 H A 99 26.076 95.314 13.553 ATOM 29 H A 97 26.135 91.928 12.466 ATOM 30 H A 99 27.302 96.553 13.224 ARG ATOM 1 N ARG 2 0.000 0.000 0.000 ATOM 24 H ARG 2 1.000 0.000 0.000 ATOM 2 CA ARG 2 -0.706 1.270 0.000 ATOM 5 CB ARG 2 -0.760 1.884 1.401 ATOM 6 CG ARG 2 -1.484 0.955 2.379 ATOM 7 CD ARG 2 -1.538 1.568 3.779 ATOM 8 NE ARG 2 -2.241 0.652 4.706 ATOM 9 CZ ARG 2 -2.450 0.912 6.013 ATOM 19 HE ARG 2 -2.592 -0.240 4.328 ATOM 10 NH1 ARG 2 -2.001 2.067 6.526 ATOM 20 HH12 ARG 2 -2.152 2.281 7.521 ATOM 21 HH11 ARG 2 -1.506 2.740 5.923 ATOM 11 NH2 ARG 2 -3.096 0.030 6.788 ATOM 22 HH22 ARG 2 -3.251 0.236 7.785 ATOM 23 HH21 ARG 2 -3.437 -0.854 6.386 ATOM 3 C ARG 2 0.003 2.242 -0.946 ATOM 4 O ARG 2 1.228 2.346 -0.928 ATOM 12 HA ARG 2 -1.733 1.105 -0.354 ATOM 13 HB1 ARG 2 0.265 2.056 1.759 ATOM 14 HB2 ARG 2 -1.297 2.843 1.353 ATOM 15 HG1 ARG 2 -2.509 0.783 2.020 ATOM 16 HG2 ARG 2 -0.946 -0.004 2.427 ATOM 17 HD1 ARG 2 -0.514 1.739 4.142 ATOM 18 HD2 ARG 2 -2.076 2.526 3.736 ATOM 29 C 1 -0.653 -1.177 -0.001 ATOM 31 O 1 -1.880 -1.263 -0.001 ATOM 25 N 3 -0.781 2.952 -1.776 ATOM 27 H 3 -1.772 2.820 -1.741 ATOM 30 H1 1 -0.067 -2.095 -0.001 ATOM 26 H2 3 -0.379 3.604 -2.420 ASN18 ATOM 1 N ASN A 18 38.296 75.954 21.638 ATOM 2 H ASN A 18 38.460 76.938 21.571 ATOM 3 CA ASN A 18 37.720 75.511 22.928 ATOM 4 CB ASN A 18 38.735 75.642 24.071 ATOM 5 CG ASN A 18 38.346 74.791 25.289 ATOM 6 OD1 ASN A 18 37.177 74.576 25.597 ATOM 7 ND2 ASN A 18 39.363 74.302 25.982 ATOM 8 2HD1 ASN A 18 39.171 73.728 26.779 ATOM 9 2HD2 ASN A 18 40.303 74.500 25.714 ATOM 10 C ASN A 18 36.470 76.341 23.200 ATOM 11 O ASN A 18 36.576 77.557 23.255 ATOM 12 HA ASN A 18 37.411 74.437 22.850 ATOM 13 1HB ASN A 18 39.742 75.304 23.717 ATOM 14 2HB ASN A 18 38.794 76.712 24.398 ATOM 15 C A 17 38.564 75.094 20.625 ATOM 16 O A 17 38.434 73.857 20.730 ATOM 17 N A 19 35.316 75.720 23.370 ATOM 18 H A 19 35.228 74.723 23.331 ATOM 19 H A 17 38.959 75.517 19.678 ATOM 20 H A 19 34.370 76.276 23.539 ASN44 ATOM 1 N ASN A 44 40.454 79.581 -.548 ATOM 2 H ASN A 44 39.483 79.622 -.787 ATOM 3 CA ASN A 44 40.857 80.458 .563 ATOM 4 CB ASN A 44 40.159 81.820 .435 ATOM 5 CG ASN A 44 40.440 82.511 -.903 ATOM 6 OD1 ASN A 44 39.698 82.354 -1.869 ATOM 7 ND2 ASN A 44 41.513 83.288 -.940 ATOM 8 2HD1 ASN A 44 41.737 83.755 -1.794 ATOM 9 2HD2 ASN A 44 42.075 83.416 -.125 ATOM 10 C ASN A 44 40.518 79.839 1.901 ATOM 11 O ASN A 44 39.342 79.482 2.074 ATOM 12 HA ASN A 44 41.967 80.608 .537 ATOM 13 1HB ASN A 44 39.051 81.682 .521 ATOM 14 2HB ASN A 44 40.514 82.500 1.251 ATOM 15 C A 43 41.334 78.838 -1.229 ATOM 16 O A 43 42.529 78.839 -.926 ATOM 17 N A 45 41.494 79.689 2.798 ATOM 18 H A 45 42.425 80.017 2.643 ATOM 19 H A 43 41.003 78.199 -2.074 ATOM 20 H A 45 41.307 79.266 3.807 ASN ATOM 1 N ASN 2 0.000 0.000 0.000 ATOM 14 H ASN 2 1.000 0.000 0.000 ATOM 2 CA ASN 2 -0.704 1.271 0.000 ATOM 5 CB ASN 2 -0.714 1.895 1.397 ATOM 6 CG ASN 2 -1.406 0.976 2.405 ATOM 7 OD1 ASN 2 -2.570 0.634 2.274 ATOM 8 ND2 ASN 2 -0.628 0.596 3.414 ATOM 12 2HD2 ASN 2 -0.989 -0.007 4.125 ATOM 13 2HD1 ASN 2 0.320 0.912 3.461 ATOM 3 C ASN 2 0.003 2.242 -0.947 ATOM 4 O ASN 2 1.229 2.347 -0.929 ATOM 9 HA ASN 2 -1.739 1.110 -0.336 ATOM 10 HB1 ASN 2 0.324 2.068 1.721 ATOM 11 HB2 ASN 2 -1.250 2.855 1.358 ATOM 19 C 1 -0.652 -1.176 0.000 ATOM 21 O 1 -1.879 -1.262 0.000 ATOM 15 N 3 -0.780 2.953 -1.778 ATOM 17 H 3 -1.771 2.820 -1.741 ATOM 20 H1 1 -0.067 -2.095 0.000 ATOM 16 H2 3 -0.379 3.604 -2.421 ASP108 ATOM 1 N ASP A 108 24.977 78.653 -.471 ATOM 2 H ASP A 108 25.736 78.029 -.666 ATOM 3 CA ASP A 108 23.799 78.427 -1.305 ATOM 4 CB ASP A 108 24.233 77.997 -2.712 ATOM 5 CG ASP A 108 25.115 79.049 -3.391 ATOM 6 OD1 ASP A 108 24.551 79.992 -3.983 ATOM 7 OD2 ASP A 108 26.347 78.885 -3.304 ATOM 8 C ASP A 108 22.732 77.469 -.754 ATOM 9 O ASP A 108 21.688 77.222 -1.371 ATOM 10 HA ASP A 108 23.203 79.373 -1.375 ATOM 11 1HB ASP A 108 24.816 77.043 -2.648 ATOM 12 2HB ASP A 108 23.327 77.838 -3.351 ATOM 13 C A 107 25.092 79.647 .412 ATOM 14 O A 107 24.188 80.442 .648 ATOM 15 N A 109 22.962 76.905 .431 ATOM 16 H A 109 23.832 77.001 .913 ATOM 17 H A 107 26.039 79.713 .988 ATOM 18 H A 109 22.209 76.259 .929 ASP158 ATOM 1 N ASP A 158 23.796 64.236 22.266 ATOM 2 H ASP A 158 24.702 63.855 22.081 ATOM 3 CA ASP A 158 23.811 65.494 23.028 ATOM 4 CB ASP A 158 23.969 65.140 24.522 ATOM 5 CG ASP A 158 25.191 64.261 24.846 ATOM 6 OD1 ASP A 158 26.304 64.822 24.905 ATOM 7 OD2 ASP A 158 24.995 63.046 25.071 ATOM 8 C ASP A 158 24.914 66.493 22.619 ATOM 9 O ASP A 158 25.082 67.556 23.253 ATOM 10 HA ASP A 158 22.850 66.045 22.859 ATOM 11 1HB ASP A 158 24.078 66.081 25.120 ATOM 12 2HB ASP A 158 23.064 64.580 24.871 ATOM 13 C A 157 22.689 63.566 22.002 ATOM 14 O A 157 21.532 63.900 22.278 ATOM 15 N A 159 25.765 66.192 21.634 ATOM 16 H A 159 25.715 65.349 21.101 ATOM 17 H A 157 22.878 62.595 21.497 ATOM 18 H A 159 26.641 66.840 21.422 ASP ATOM 1 N ASP 2 0.000 0.000 0.000 ATOM 12 H ASP 2 1.000 0.000 0.000 ATOM 2 CA ASP 2 -0.704 1.271 0.000 ATOM 5 CB ASP 2 -0.714 1.895 1.397 ATOM 6 CG ASP 2 -1.387 1.049 2.479 ATOM 7 OD1 ASP 2 -1.879 -0.057 2.211 ATOM 8 OD2 ASP 2 -1.395 1.576 3.657 ATOM 3 C ASP 2 0.003 2.242 -0.947 ATOM 4 O ASP 2 1.229 2.346 -0.930 ATOM 9 HA ASP 2 -1.739 1.110 -0.336 ATOM 10 HB1 ASP 2 0.329 2.070 1.700 ATOM 11 HB2 ASP 2 -1.243 2.857 1.337 ATOM 17 C 1 -0.652 -1.177 -0.001 ATOM 19 O 1 -1.879 -1.263 0.000 ATOM 13 N 3 -0.781 2.952 -1.778 ATOM 15 H 3 -1.771 2.818 -1.742 ATOM 18 H1 1 -0.067 -2.095 0.000 ATOM 14 H2 3 -0.379 3.604 -2.421 CYS25 ATOM 1 N CYS A 25 28.540 74.041 21.173 ATOM 2 H CYS A 25 28.225 73.650 22.037 ATOM 3 CA CYS A 25 29.138 73.067 20.247 ATOM 4 CB CYS A 25 29.106 71.670 20.873 ATOM 5 SG CYS A 25 27.438 71.023 21.261 ATOM 6 HG CYS A 25 27.856 69.874 21.785 ATOM 7 C CYS A 25 28.495 73.047 18.867 ATOM 8 O CYS A 25 29.162 72.875 17.845 ATOM 9 HA CYS A 25 30.200 73.354 20.037 ATOM 10 1HB CYS A 25 29.576 70.935 20.171 ATOM 11 2HB CYS A 25 29.675 71.680 21.838 ATOM 12 C A 24 28.443 75.356 20.913 ATOM 13 O A 24 28.733 75.803 19.776 ATOM 14 N A 26 27.201 73.339 18.847 ATOM 15 H A 26 26.675 73.486 19.684 ATOM 16 H A 24 28.078 76.054 21.695 ATOM 17 H A 26 26.612 73.422 17.910 CYS ATOM 1 N CYS 2 0.000 0.000 0.000 ATOM 13 H CYS 2 1.001 0.000 0.000 ATOM 2 CA CYS 2 -0.705 1.270 0.000 ATOM 5 CB CYS 2 -0.820 1.837 1.417 ATOM 6 SG CYS 2 -1.712 0.777 2.592 ATOM 6 HG CYS 2 -1.834 1.241 3.848 ATOM 3 C CYS 2 0.003 2.240 -0.948 ATOM 4 O CYS 2 1.228 2.346 -0.930 ATOM 7 HA CYS 2 -1.724 1.100 -0.378 ATOM 8 HB1 CYS 2 0.197 1.999 1.804 ATOM 9 HB2 CYS 2 -1.347 2.801 1.357 ATOM 18 C 1 -0.652 -1.178 0.001 ATOM 20 O 1 -1.879 -1.264 0.001 ATOM 14 N 3 -0.782 2.951 -1.778 ATOM 16 H 3 -1.773 2.817 -1.741 ATOM 19 H1 1 -0.066 -2.095 0.001 ATOM 15 H2 3 -0.381 3.602 -2.422 GLN19 ATOM 1 N GLN A 19 35.316 75.720 23.370 ATOM 2 H GLN A 19 35.228 74.723 23.331 ATOM 3 CA GLN A 19 34.081 76.446 23.591 ATOM 4 CB GLN A 19 32.899 75.519 23.247 ATOM 5 CG GLN A 19 32.821 74.248 24.110 ATOM 6 CD GLN A 19 31.777 73.247 23.611 ATOM 7 OE1 GLN A 19 32.079 72.352 22.827 ATOM 8 NE2 GLN A 19 30.563 73.364 24.131 ATOM 9 2HE1 GLN A 19 29.850 72.724 23.853 ATOM 10 2HE2 GLN A 19 30.383 74.065 24.823 ATOM 11 C GLN A 19 33.958 76.970 25.022 ATOM 12 O GLN A 19 33.139 77.861 25.271 ATOM 13 HA GLN A 19 34.058 77.353 22.935 ATOM 14 1HB GLN A 19 31.936 76.072 23.391 ATOM 15 2HB GLN A 19 32.983 75.187 22.181 ATOM 16 1HG GLN A 19 33.815 73.732 24.106 ATOM 17 2HG GLN A 19 32.550 74.526 25.161 ATOM 18 C A 18 36.470 76.341 23.200 ATOM 19 O A 18 36.576 77.557 23.255 ATOM 20 N A 20 34.744 76.419 25.963 ATOM 21 H A 20 35.443 75.731 25.765 ATOM 22 H A 18 37.380 75.737 23.002 ATOM 23 H A 20 34.640 76.701 27.031 GLN77 ATOM 1 N GLN A 77 20.928 82.045 4.535 ATOM 2 H GLN A 77 20.892 81.533 5.395 ATOM 3 CA GLN A 77 19.980 83.158 4.434 ATOM 4 CB GLN A 77 18.935 83.016 5.549 ATOM 5 CG GLN A 77 18.108 81.729 5.449 ATOM 6 CD GLN A 77 17.238 81.526 6.693 ATOM 7 OE1 GLN A 77 17.660 80.932 7.683 ATOM 8 NE2 GLN A 77 16.014 82.029 6.617 ATOM 9 2HE1 GLN A 77 15.394 81.932 7.394 ATOM 10 2HE2 GLN A 77 15.718 82.506 5.791 ATOM 11 C GLN A 77 20.660 84.520 4.561 ATOM 12 O GLN A 77 20.236 85.492 3.939 ATOM 13 HA GLN A 77 19.476 83.130 3.434 ATOM 14 1HB GLN A 77 19.449 83.008 6.544 ATOM 15 2HB GLN A 77 18.221 83.878 5.504 ATOM 16 1HG GLN A 77 17.439 81.783 4.553 ATOM 17 2HG GLN A 77 18.795 80.850 5.349 ATOM 18 C A 76 21.723 81.689 3.525 ATOM 19 O A 76 21.661 82.253 2.426 ATOM 20 N A 78 21.699 84.632 5.364 ATOM 21 H A 78 22.048 83.861 5.899 ATOM 22 H A 76 22.456 80.875 3.706 ATOM 23 H A 78 22.198 85.604 5.560 GLN ATOM 1 N GLN 2 0.000 0.000 0.000 ATOM 17 H GLN 2 1.000 0.000 0.000 ATOM 2 CA GLN 2 -0.705 1.270 0.000 ATOM 5 CB GLN 2 -0.807 1.856 1.410 ATOM 6 CG GLN 2 -1.562 0.909 2.344 ATOM 7 CD GLN 2 -1.664 1.494 3.753 ATOM 8 OE1 GLN 2 -2.228 0.904 4.661 ATOM 9 NE2 GLN 2 -1.089 2.686 3.887 ATOM 15 2HE2 GLN 2 -1.103 3.152 4.772 ATOM 16 2HE1 GLN 2 -0.643 3.117 3.102 ATOM 3 C GLN 2 0.003 2.242 -0.947 ATOM 4 O GLN 2 1.228 2.346 -0.929 ATOM 10 HA GLN 2 -1.726 1.101 -0.373 ATOM 11 HB1 GLN 2 0.206 2.021 1.805 ATOM 12 HB2 GLN 2 -1.342 2.816 1.362 ATOM 13 HG1 GLN 2 -2.576 0.745 1.949 ATOM 14 HG2 GLN 2 -1.027 -0.052 2.391 ATOM 22 C 1 -0.653 -1.177 0.000 ATOM 24 O 1 -1.880 -1.263 0.000 ATOM 18 N 3 -0.781 2.952 -1.778 ATOM 20 H 3 -1.772 2.819 -1.742 ATOM 23 H1 1 -0.067 -2.095 0.000 ATOM 19 H2 3 -0.379 3.603 -2.422 GLU50 ATOM 1 N GLU A 50 31.905 81.811 15.419 ATOM 2 H GLU A 50 32.863 81.702 15.692 ATOM 3 CA GLU A 50 30.951 81.026 16.207 ATOM 4 CB GLU A 50 31.630 80.043 17.176 ATOM 5 CG GLU A 50 32.770 79.211 16.573 ATOM 6 CD GLU A 50 34.166 79.847 16.689 ATOM 7 OE1 GLU A 50 34.260 81.009 17.145 ATOM 8 OE2 GLU A 50 35.142 79.124 16.389 ATOM 9 C GLU A 50 30.104 81.959 17.049 ATOM 10 O GLU A 50 28.889 81.725 17.186 ATOM 11 HA GLU A 50 30.301 80.428 15.519 ATOM 12 1HB GLU A 50 32.071 80.610 18.036 ATOM 13 2HB GLU A 50 30.872 79.313 17.560 ATOM 14 1HG GLU A 50 32.824 78.220 17.091 ATOM 15 2HG GLU A 50 32.579 79.051 15.481 ATOM 16 C A 49 31.528 82.553 14.386 ATOM 17 O A 49 30.345 82.642 13.993 ATOM 18 N A 51 30.728 83.015 17.609 ATOM 19 H A 51 31.710 83.171 17.507 ATOM 20 H A 49 32.338 83.177 13.953 ATOM 21 H A 51 30.191 83.773 18.217 GLU52 ATOM 1 N GLU A 52 29.032 84.903 16.390 ATOM 2 H GLU A 52 29.893 84.728 15.909 ATOM 3 CA GLU A 52 27.945 85.493 15.602 ATOM 4 CB GLU A 52 28.475 85.807 14.204 ATOM 5 CG GLU A 52 27.446 86.479 13.286 ATOM 6 CD GLU A 52 28.086 87.171 12.078 ATOM 7 OE1 GLU A 52 29.301 86.997 11.855 ATOM 8 OE2 GLU A 52 27.365 87.963 11.442 ATOM 9 C GLU A 52 26.774 84.519 15.535 ATOM 10 O GLU A 52 25.629 84.959 15.671 ATOM 11 HA GLU A 52 27.592 86.434 16.097 ATOM 12 1HB GLU A 52 29.351 86.500 14.283 ATOM 13 2HB GLU A 52 28.795 84.858 13.704 ATOM 14 1HG GLU A 52 26.732 85.709 12.898 ATOM 15 2HG GLU A 52 26.881 87.255 13.863 ATOM 16 C A 51 28.820 84.635 17.682 ATOM 17 O A 51 27.721 84.818 18.238 ATOM 18 N A 53 27.034 83.193 15.407 ATOM 19 H A 53 27.951 82.810 15.293 ATOM 20 H A 51 29.685 84.195 18.222 ATOM 21 H A 53 26.196 82.466 15.397 GLU ATOM 1 N GLU 2 0.000 0.000 0.000 ATOM 15 H GLU 2 1.000 0.000 0.000 ATOM 2 CA GLU 2 -0.705 1.271 0.000 ATOM 5 CB GLU 2 -0.807 1.857 1.410 ATOM 6 CG GLU 2 -1.561 0.909 2.344 ATOM 7 CD GLU 2 -1.663 1.497 3.754 ATOM 8 OE1 GLU 2 -1.165 2.604 4.001 ATOM 9 OE2 GLU 2 -2.289 0.759 4.607 ATOM 3 C GLU 2 0.003 2.241 -0.948 ATOM 4 O GLU 2 1.228 2.345 -0.930 ATOM 10 HA GLU 2 -1.726 1.101 -0.374 ATOM 11 HB1 GLU 2 0.207 2.021 1.804 ATOM 12 HB2 GLU 2 -1.342 2.817 1.362 ATOM 13 HG1 GLU 2 -2.575 0.745 1.949 ATOM 14 HG2 GLU 2 -1.027 -0.050 2.392 ATOM 20 C 1 -0.652 -1.177 0.002 ATOM 22 O 1 -1.879 -1.262 0.001 ATOM 16 N 3 -0.781 2.952 -1.779 ATOM 18 H 3 -1.771 2.818 -1.743 ATOM 21 H1 1 -0.067 -2.095 0.001 ATOM 17 H2 3 -0.379 3.603 -2.423 GLY66 ATOM 1 N GLY A 66 21.700 74.169 21.117 ATOM 2 H GLY A 66 22.157 73.281 21.057 ATOM 3 CA GLY A 66 21.073 74.617 19.881 ATOM 4 C GLY A 66 21.161 73.600 18.756 ATOM 5 O GLY A 66 21.440 72.415 19.000 ATOM 6 1HA GLY A 66 19.987 74.821 20.065 ATOM 7 2HA GLY A 66 21.573 75.554 19.526 ATOM 8 C A 65 21.627 74.864 22.254 ATOM 9 O A 65 21.027 75.954 22.334 ATOM 10 N A 67 20.956 74.063 17.538 ATOM 11 H A 67 20.851 75.044 17.360 ATOM 12 H A 65 22.097 74.435 23.163 ATOM 13 H A 67 20.886 73.412 16.641 HIS81 ATOM 1 N HIS A 81 30.576 86.495 9.230 ATOM 2 H HIS A 81 30.133 86.301 10.109 ATOM 3 CA HIS A 81 31.737 87.374 9.358 ATOM 4 CB HIS A 81 31.529 88.464 10.413 ATOM 5 CG HIS A 81 30.587 89.557 9.920 ATOM 6 CD2 HIS A 81 30.959 90.661 9.280 ATOM 7 NE2 HIS A 81 29.865 91.372 9.039 ATOM 8 HE2 HIS A 81 29.828 92.247 8.552 ATOM 9 CE1 HIS A 81 28.819 90.711 9.528 ATOM 10 ND1 HIS A 81 29.268 89.586 10.074 ATOM 11 HD1 HIS A 81 28.713 88.890 10.548 ATOM 12 C HIS A 81 32.930 86.535 9.759 ATOM 13 O HIS A 81 32.765 85.413 10.249 ATOM 14 HA HIS A 81 31.936 87.876 8.377 ATOM 15 1HB HIS A 81 31.088 88.011 11.337 ATOM 16 2HB HIS A 81 32.514 88.935 10.663 ATOM 17 HD2 HIS A 81 32.014 90.920 9.006 ATOM 18 HE1 HIS A 81 27.745 91.026 9.497 ATOM 19 C A 80 30.091 85.977 8.122 ATOM 20 O A 80 30.551 86.200 7.004 ATOM 21 N A 82 34.105 87.097 9.562 ATOM 22 H A 82 34.203 87.983 9.109 ATOM 23 H A 80 29.188 85.351 8.278 ATOM 24 H A 82 35.061 86.626 9.871 HIS159 ATOM 1 N HIS A 159 25.765 66.192 21.634 ATOM 2 H HIS A 159 25.715 65.349 21.101 ATOM 3 CA HIS A 159 26.928 67.052 21.352 ATOM 4 CB HIS A 159 28.132 66.402 22.046 ATOM 5 CG HIS A 159 29.458 67.147 21.880 ATOM 6 CD2 HIS A 159 30.644 66.563 21.752 ATOM 7 NE2 HIS A 159 31.558 67.519 21.640 ATOM 8 HE2 HIS A 159 32.544 67.384 21.547 ATOM 9 CE1 HIS A 159 30.941 68.693 21.689 ATOM 10 ND1 HIS A 159 29.640 68.465 21.837 ATOM 11 C HIS A 159 27.140 67.091 19.848 ATOM 12 O HIS A 159 26.900 66.050 19.235 ATOM 13 HA HIS A 159 26.740 68.079 21.757 ATOM 14 1HB HIS A 159 27.938 66.337 23.147 ATOM 15 2HB HIS A 159 28.290 65.373 21.634 ATOM 16 HD2 HIS A 159 30.818 65.457 21.750 ATOM 17 HE1 HIS A 159 31.412 69.707 21.620 ATOM 18 C A 158 24.914 66.493 22.619 ATOM 19 O A 158 25.082 67.556 23.253 ATOM 20 N A 160 27.496 68.240 19.260 ATOM 21 H A 160 27.726 69.057 19.790 ATOM 22 H A 158 24.121 65.774 22.913 ATOM 23 H A 160 27.636 68.337 18.163 HIS ATOM 1 N HIE 2 0.000 0.000 0.000 ATOM 17 H HIE 2 1.000 0.000 0.000 ATOM 2 CA HIE 2 -0.704 1.272 0.000 ATOM 5 CB HIE 2 -0.840 1.823 1.421 ATOM 6 CG HIE 2 -1.600 0.917 2.360 ATOM 8 CD2 HIE 2 -1.218 0.319 3.526 ATOM 10 NE2 HIE 2 -2.242 -0.386 3.991 ATOM 15 HE2 HIE 2 -2.242 -0.942 4.858 ATOM 9 CE1 HIE 2 -3.293 -0.253 3.131 ATOM 7 ND1 HIE 2 -2.912 0.537 2.138 ATOM 3 C HIE 2 0.005 2.242 -0.947 ATOM 4 O HIE 2 1.231 2.347 -0.928 ATOM 11 HA HIE 2 -1.719 1.103 -0.388 ATOM 12 HB1 HIE 2 0.170 1.977 1.830 ATOM 13 HB2 HIE 2 -1.365 2.787 1.369 ATOM 14 HD2 HIE 2 -0.239 0.406 3.995 ATOM 16 HE1 HIE 2 -4.272 -0.714 3.242 ATOM 22 C 1 -0.653 -1.176 -0.001 ATOM 24 O 1 -1.880 -1.260 -0.001 ATOM 18 N 3 -0.778 2.954 -1.777 ATOM 20 H 3 -1.768 2.821 -1.742 ATOM 23 H1 1 -0.068 -2.094 -0.001 ATOM 19 H2 3 -0.375 3.605 -2.421 ILE40 ATOM 1 N ILE A 40 37.359 74.522 -.261 ATOM 2 H ILE A 40 36.766 74.332 .523 ATOM 3 CA ILE A 40 37.169 73.651 -1.413 ATOM 4 CB ILE A 40 36.236 72.483 -1.011 ATOM 5 CG1 ILE A 40 36.867 71.679 .140 ATOM 6 CD1 ILE A 40 35.859 70.856 .952 ATOM 7 CG2 ILE A 40 35.941 71.540 -2.191 ATOM 8 C ILE A 40 36.688 74.405 -2.659 ATOM 9 O ILE A 40 37.200 74.184 -3.759 ATOM 10 HA ILE A 40 38.160 73.247 -1.744 ATOM 11 HB ILE A 40 35.248 72.892 -.677 ATOM 12 1HG1 ILE A 40 37.621 70.962 -.274 ATOM 13 2HG1 ILE A 40 37.372 72.380 .853 ATOM 14 1HD1 ILE A 40 36.394 70.290 1.743 ATOM 15 2HD1 ILE A 40 35.118 71.536 1.421 ATOM 16 3HD1 ILE A 40 35.334 70.145 .280 ATOM 17 1HG2 ILE A 40 35.268 70.724 -1.854 ATOM 18 2HG2 ILE A 40 35.451 72.110 -3.007 ATOM 19 3HG2 ILE A 40 36.891 71.104 -2.564 ATOM 20 C A 39 38.285 75.473 -.246 ATOM 21 O A 39 38.952 75.748 -1.237 ATOM 22 N A 41 35.767 75.346 -2.509 ATOM 23 H A 41 35.347 75.571 -1.628 ATOM 24 H A 39 38.407 76.078 .677 ATOM 25 H A 41 35.398 75.926 -3.380 ILE80 ATOM 1 N ILE A 80 28.054 85.127 7.112 ATOM 2 H ILE A 80 28.585 85.214 6.269 ATOM 3 CA ILE A 80 28.832 85.105 8.339 ATOM 4 CB ILE A 80 29.147 83.638 8.731 ATOM 5 CG1 ILE A 80 29.729 83.559 10.152 ATOM 6 CD1 ILE A 80 29.671 82.160 10.778 ATOM 7 CG2 ILE A 80 30.022 82.916 7.686 ATOM 8 C ILE A 80 30.091 85.977 8.122 ATOM 9 O ILE A 80 30.551 86.200 7.004 ATOM 10 HA ILE A 80 28.247 85.592 9.161 ATOM 11 HB ILE A 80 28.206 83.031 8.695 ATOM 12 1HG1 ILE A 80 30.806 83.866 10.132 ATOM 13 2HG1 ILE A 80 29.158 84.245 10.828 ATOM 14 1HD1 ILE A 80 30.131 82.187 11.788 ATOM 15 2HD1 ILE A 80 28.613 81.836 10.863 ATOM 16 3HD1 ILE A 80 30.227 81.444 10.137 ATOM 17 1HG2 ILE A 80 30.170 81.860 7.993 ATOM 18 2HG2 ILE A 80 29.519 82.946 6.697 ATOM 19 3HG2 ILE A 80 31.008 83.422 7.615 ATOM 20 C A 79 26.739 84.961 7.105 ATOM 21 O A 79 26.077 84.793 8.117 ATOM 22 N A 81 30.576 86.495 9.230 ATOM 23 H A 81 30.133 86.301 10.109 ATOM 24 H A 79 26.219 85.012 6.125 ATOM 25 H A 81 31.458 87.162 9.327 ILE ATOM 1 N ILE 2 0.000 0.000 0.000 ATOM 19 H ILE 2 1.000 0.000 0.000 ATOM 2 CA ILE 2 -0.704 1.270 0.000 ATOM 5 CB ILE 2 -0.852 1.801 1.428 ATOM 6 CG1 ILE 2 -1.638 0.819 2.299 ATOM 8 CD1 ILE 2 -1.785 1.350 3.727 ATOM 7 CG2 ILE 2 -1.475 3.198 1.432 ATOM 3 C ILE 2 0.003 2.242 -0.946 ATOM 4 O ILE 2 1.229 2.347 -0.929 ATOM 9 HA ILE 2 -1.718 1.102 -0.393 ATOM 10 HB ILE 2 0.157 1.888 1.858 ATOM 11 1HG1 ILE 2 -2.639 0.673 1.864 ATOM 12 1HG2 ILE 2 -1.106 -0.144 2.326 ATOM 13 1HD1 ILE 2 -2.311 2.315 3.707 ATOM 14 1HD2 ILE 2 -2.361 0.631 4.328 ATOM 15 1HD3 ILE 2 -0.789 1.483 4.173 ATOM 16 2HG1 ILE 2 -2.467 3.158 0.958 ATOM 17 2HG2 ILE 2 -1.579 3.550 2.469 ATOM 18 2HG3 ILE 2 -0.829 3.890 0.873 HETATM 24 C 1 -0.652 -1.177 -0.001 HETATM 26 O 1 -1.879 -1.263 -0.001 ATOM 20 N 3 -0.781 2.953 -1.776 ATOM 22 H 3 -1.771 2.819 -1.740 HETATM 25 H1 1 -0.067 -2.095 -0.001 ATOM 21 H2 3 -0.379 3.604 -2.420 LEU121 ATOM 1 N LEU A 121 27.477 58.567 4.845 ATOM 2 H LEU A 121 27.108 57.798 5.368 ATOM 3 CA LEU A 121 28.356 59.461 5.591 ATOM 4 CB LEU A 121 28.340 59.050 7.070 ATOM 5 CG LEU A 121 29.015 60.080 7.986 ATOM 6 CD1 LEU A 121 28.147 61.330 8.146 ATOM 7 CD2 LEU A 121 29.337 59.464 9.346 ATOM 8 C LEU A 121 29.778 59.433 5.044 ATOM 9 O LEU A 121 30.349 60.514 4.840 ATOM 10 HA LEU A 121 27.993 60.515 5.486 ATOM 11 1HB LEU A 121 27.281 58.932 7.414 ATOM 12 2HB LEU A 121 28.882 58.078 7.194 ATOM 13 HG LEU A 121 29.968 60.433 7.514 ATOM 14 1HD1 LEU A 121 28.671 62.064 8.793 ATOM 15 2HD1 LEU A 121 27.961 61.782 7.149 ATOM 16 3HD1 LEU A 121 27.179 61.052 8.612 ATOM 17 1HG2 LEU A 121 30.029 58.606 9.210 ATOM 18 2HG2 LEU A 121 29.817 60.227 9.994 ATOM 19 3HG2 LEU A 121 28.400 59.111 9.824 ATOM 20 C A 120 27.142 58.800 3.569 ATOM 21 O A 120 27.620 59.701 2.873 ATOM 22 N A 122 30.346 58.256 4.759 ATOM 23 H A 122 29.913 57.378 4.969 ATOM 24 H A 120 26.473 58.044 3.109 ATOM 25 H A 122 31.350 58.195 4.289 LEU134 ATOM 1 N LEU A 134 26.641 63.095 18.422 ATOM 2 H LEU A 134 26.582 63.933 18.968 ATOM 3 CA LEU A 134 26.960 61.895 19.213 ATOM 4 CB LEU A 134 28.431 61.473 18.989 ATOM 5 CG LEU A 134 29.507 62.554 19.206 ATOM 6 CD1 LEU A 134 29.823 62.822 20.681 ATOM 7 CD2 LEU A 134 30.790 62.144 18.490 ATOM 8 C LEU A 134 26.697 62.116 20.694 ATOM 9 O LEU A 134 26.433 63.257 21.147 ATOM 10 HA LEU A 134 26.289 61.053 18.903 ATOM 11 1HB LEU A 134 28.693 60.642 19.692 ATOM 12 2HB LEU A 134 28.563 61.124 17.933 ATOM 13 HG LEU A 134 29.145 63.530 18.793 ATOM 14 1HD1 LEU A 134 30.604 63.607 20.756 ATOM 15 2HD1 LEU A 134 28.904 63.164 21.201 ATOM 16 3HD1 LEU A 134 30.191 61.889 21.157 ATOM 17 1HG2 LEU A 134 30.589 62.035 17.404 ATOM 18 2HG2 LEU A 134 31.566 62.922 18.646 ATOM 19 3HG2 LEU A 134 31.149 61.177 18.899 ATOM 20 C A 133 26.483 63.131 17.110 ATOM 21 O A 133 26.599 62.112 16.397 ATOM 22 N A 135 26.687 61.003 21.411 ATOM 23 H A 135 26.807 60.104 20.988 ATOM 24 H A 133 26.225 64.115 16.666 ATOM 25 H A 135 26.547 60.983 22.512 LEU ATOM 1 N LEU 2 0.000 0.000 0.000 ATOM 19 H LEU 2 1.000 0.000 0.000 ATOM 2 CA LEU 2 -0.704 1.270 0.000 ATOM 5 CB LEU 2 -0.851 1.801 1.428 ATOM 6 CG LEU 2 -1.622 0.906 2.400 ATOM 7 CD1 LEU 2 -1.700 1.544 3.788 ATOM 8 CD2 LEU 2 -3.007 0.562 1.849 ATOM 3 C LEU 2 0.004 2.241 -0.946 ATOM 4 O LEU 2 1.230 2.346 -0.928 ATOM 9 HA LEU 2 -1.717 1.102 -0.393 ATOM 10 HB1 LEU 2 0.159 1.951 1.837 ATOM 11 HB2 LEU 2 -1.373 2.768 1.376 ATOM 12 HG LEU 2 -1.064 -0.037 2.500 ATOM 13 2HD1 LEU 2 -2.899 0.041 0.886 ATOM 14 2HD2 LEU 2 -3.534 -0.089 2.561 ATOM 15 2HD3 LEU 2 -3.582 1.487 1.702 ATOM 16 1HD1 LEU 2 -2.206 2.518 3.716 ATOM 17 1HD2 LEU 2 -2.267 0.886 4.464 ATOM 18 1HD3 LEU 2 -0.684 1.687 4.184 ATOM 24 C 1 -0.651 -1.177 -0.001 ATOM 26 O 1 -1.879 -1.263 -0.001 ATOM 20 N 3 -0.779 2.953 -1.776 ATOM 22 H 3 -1.771 2.820 -1.741 ATOM 25 H1 1 -0.066 -2.094 -0.001 ATOM 21 H2 3 -0.378 3.604 -2.420 LYS39 ATOM 1 N LYS A 39 37.157 76.736 1.547 ATOM 2 H LYS A 39 36.966 76.480 2.496 ATOM 3 CA LYS A 39 38.453 76.308 1.028 ATOM 4 CB LYS A 39 39.197 75.540 2.130 ATOM 5 CG LYS A 39 40.563 74.986 1.704 ATOM 6 CD LYS A 39 41.588 76.068 1.362 ATOM 7 CE LYS A 39 42.875 75.414 .862 ATOM 8 NZ LYS A 39 43.887 76.426 .532 ATOM 9 HK1 LYS A 39 44.704 75.976 .172 ATOM 10 HK2 LYS A 39 44.124 76.938 1.357 ATOM 11 HK3 LYS A 39 43.519 77.055 -.155 ATOM 12 C LYS A 39 38.285 75.473 -.246 ATOM 13 O LYS A 39 38.952 75.748 -1.237 ATOM 14 HA LYS A 39 39.049 77.206 .723 ATOM 15 1HB LYS A 39 39.378 76.219 3.002 ATOM 16 2HB LYS A 39 38.579 74.666 2.460 ATOM 17 1HG LYS A 39 40.993 74.372 2.536 ATOM 18 2HG LYS A 39 40.439 74.346 .793 ATOM 19 1HD LYS A 39 41.175 76.735 .563 ATOM 20 2HD LYS A 39 41.810 76.675 2.277 ATOM 21 1HE LYS A 39 43.286 74.742 1.658 ATOM 22 2HE LYS A 39 42.656 74.813 -.057 ATOM 23 C A 38 36.315 77.474 .800 ATOM 24 O A 38 36.587 77.797 -.366 ATOM 25 N A 40 37.359 74.522 -.261 ATOM 26 H A 40 36.766 74.332 .523 ATOM 27 H A 38 35.315 77.736 1.204 ATOM 28 H A 40 37.214 73.858 -1.139 LYS174 ATOM 1 N LYS A 174 36.730 66.270 14.720 ATOM 2 H LYS A 174 36.011 66.462 14.050 ATOM 3 CA LYS A 174 37.334 67.474 15.331 ATOM 4 CB LYS A 174 37.464 68.530 14.225 ATOM 5 CG LYS A 174 38.160 69.826 14.655 ATOM 6 CD LYS A 174 38.193 70.782 13.461 ATOM 7 CE LYS A 174 38.721 72.174 13.814 ATOM 8 NZ LYS A 174 38.536 73.085 12.672 ATOM 9 HK1 LYS A 174 38.867 73.998 12.908 ATOM 10 HK2 LYS A 174 37.565 73.141 12.436 ATOM 11 HK3 LYS A 174 39.048 72.742 11.885 ATOM 12 C LYS A 174 36.386 67.933 16.440 ATOM 13 O LYS A 174 35.214 68.205 16.179 ATOM 14 HA LYS A 174 38.341 67.216 15.749 ATOM 15 1HB LYS A 174 38.060 68.110 13.375 ATOM 16 2HB LYS A 174 36.445 68.816 13.860 ATOM 17 1HG LYS A 174 37.593 70.292 15.501 ATOM 18 2HG LYS A 174 39.204 69.597 14.988 ATOM 19 1HD LYS A 174 38.858 70.362 12.664 ATOM 20 2HD LYS A 174 37.157 70.908 13.054 ATOM 21 1HE LYS A 174 38.162 72.573 14.699 ATOM 22 2HE LYS A 174 39.811 72.109 14.061 ATOM 23 C A 173 37.063 65.027 15.031 ATOM 24 O A 173 38.011 64.770 15.784 ATOM 25 N A 175 36.842 68.033 17.665 ATOM 26 H A 175 37.787 67.832 17.932 ATOM 27 H A 173 36.499 64.172 14.604 ATOM 28 H A 175 36.160 68.335 18.487 LYS ATOM 1 N LYS 2 0.000 0.000 0.000 ATOM 22 H LYS 2 1.000 0.000 0.000 ATOM 2 CA LYS 2 -0.705 1.271 0.000 ATOM 5 CB LYS 2 -0.852 1.802 1.427 ATOM 6 CG LYS 2 -1.638 0.822 2.299 ATOM 7 CD LYS 2 -1.786 1.354 3.726 ATOM 8 CE LYS 2 -2.571 0.373 4.598 ATOM 9 NZ LYS 2 -2.707 0.895 5.968 ATOM 19 HZ1 LYS 2 -3.187 1.780 5.944 ATOM 20 HZ2 LYS 2 -3.235 0.242 6.526 ATOM 21 HZ3 LYS 2 -1.791 1.019 6.372 ATOM 3 C LYS 2 0.003 2.241 -0.948 ATOM 4 O LYS 2 1.228 2.346 -0.930 ATOM 10 HA LYS 2 -1.718 1.102 -0.394 ATOM 11 HB1 LYS 2 0.148 1.948 1.861 ATOM 12 HB2 LYS 2 -1.383 2.765 1.399 ATOM 13 HG1 LYS 2 -2.639 0.676 1.865 ATOM 14 HG2 LYS 2 -1.107 -0.140 2.327 ATOM 15 HD1 LYS 2 -0.786 1.499 4.161 ATOM 16 HD2 LYS 2 -2.318 2.317 3.698 ATOM 17 HE1 LYS 2 -3.573 0.226 4.167 ATOM 18 HE2 LYS 2 -2.041 -0.590 4.628 ATOM 27 C 1 -0.653 -1.177 0.001 ATOM 29 O 1 -1.880 -1.262 0.001 ATOM 23 N 3 -0.781 2.952 -1.779 ATOM 25 H 3 -1.771 2.818 -1.742 ATOM 28 H1 1 -0.067 -2.095 0.001 ATOM 24 H2 3 -0.380 3.602 -2.422 PHE28 ATOM 1 N PHE A 28 30.154 75.833 16.901 ATOM 2 H PHE A 28 29.905 75.741 17.865 ATOM 3 CA PHE A 28 31.492 75.391 16.555 ATOM 4 CB PHE A 28 32.223 74.834 17.781 ATOM 5 CG PHE A 28 32.829 75.952 18.637 ATOM 6 CD1 PHE A 28 32.090 76.535 19.678 ATOM 7 CE1 PHE A 28 32.623 77.616 20.393 ATOM 8 CZ PHE A 28 33.895 78.111 20.088 ATOM 9 CE2 PHE A 28 34.637 77.525 19.057 ATOM 10 CD2 PHE A 28 34.108 76.446 18.335 ATOM 11 C PHE A 28 31.462 74.354 15.420 ATOM 12 O PHE A 28 32.214 74.468 14.453 ATOM 13 HD1 PHE A 28 31.135 76.109 19.978 ATOM 14 HD2 PHE A 28 34.681 76.014 17.513 ATOM 15 HE1 PHE A 28 32.045 78.082 21.186 ATOM 16 HE2 PHE A 28 35.573 77.984 18.743 ATOM 17 HZ PHE A 28 34.300 78.955 20.646 ATOM 18 HA PHE A 28 32.078 76.255 16.151 ATOM 19 1HB PHE A 28 31.503 74.256 18.415 ATOM 20 2HB PHE A 28 33.051 74.158 17.447 ATOM 21 C A 27 29.341 76.371 15.983 ATOM 22 O A 27 29.675 76.475 14.797 ATOM 23 N A 29 30.518 73.420 15.468 ATOM 24 H A 29 29.894 73.351 16.249 ATOM 25 H A 27 28.325 76.662 16.323 ATOM 26 H A 29 30.391 72.619 14.710 PHE141 ATOM 1 N PHE A 141 33.834 58.702 26.969 ATOM 2 H PHE A 141 32.870 58.516 27.160 ATOM 3 CA PHE A 141 34.081 59.738 25.956 ATOM 4 CB PHE A 141 32.750 60.215 25.358 ATOM 5 CG PHE A 141 32.956 61.097 24.120 ATOM 6 CD1 PHE A 141 33.095 62.488 24.255 ATOM 7 CE1 PHE A 141 33.316 63.285 23.122 ATOM 8 CZ PHE A 141 33.395 62.696 21.854 ATOM 9 CE2 PHE A 141 33.252 61.309 21.716 ATOM 10 CD2 PHE A 141 33.033 60.510 22.847 ATOM 11 C PHE A 141 34.863 60.917 26.588 ATOM 12 O PHE A 141 35.913 61.346 26.109 ATOM 13 HD1 PHE A 141 33.029 62.951 25.239 ATOM 14 HD2 PHE A 141 32.924 59.431 22.734 ATOM 15 HE1 PHE A 141 33.427 64.364 23.226 ATOM 16 HE2 PHE A 141 33.307 60.851 20.728 ATOM 17 HZ PHE A 141 33.566 63.317 20.974 ATOM 18 HA PHE A 141 34.722 59.317 25.140 ATOM 19 1HB PHE A 141 32.137 59.328 25.055 ATOM 20 2HB PHE A 141 32.190 60.812 26.122 ATOM 21 C A 140 34.829 58.024 27.573 ATOM 22 O A 140 36.022 58.171 27.322 ATOM 23 N A 142 34.392 61.371 27.740 ATOM 24 H A 142 33.580 60.982 28.176 ATOM 25 H A 140 34.549 57.311 28.376 ATOM 26 H A 142 34.847 62.229 28.277 PHE ATOM 1 N PHE 2 0.000 0.000 0.000 ATOM 20 H PHE 2 1.001 0.000 0.000 ATOM 2 CA PHE 2 -0.705 1.271 0.000 ATOM 5 CB PHE 2 -0.737 1.833 1.434 ATOM 6 CG PHE 2 -1.450 0.947 2.448 ATOM 7 CD1 PHE 2 -0.710 0.088 3.293 ATOM 9 CE1 PHE 2 -1.373 -0.734 4.228 ATOM 11 CZ PHE 2 -2.782 -0.702 4.321 ATOM 10 CE2 PHE 2 -3.525 0.152 3.480 ATOM 8 CD2 PHE 2 -2.861 0.975 2.544 ATOM 3 C PHE 2 0.003 2.241 -0.948 ATOM 4 O PHE 2 1.228 2.346 -0.931 ATOM 19 HD1 PHE 2 0.372 0.062 3.223 ATOM 15 HD2 PHE 2 -3.433 1.630 1.898 ATOM 18 HE1 PHE 2 -0.803 -1.390 4.874 ATOM 16 HE2 PHE 2 -4.605 0.176 3.550 ATOM 17 HZ PHE 2 -3.291 -1.333 5.040 ATOM 12 HA PHE 2 -1.736 1.114 -0.349 ATOM 13 HB1 PHE 2 0.301 1.973 1.772 ATOM 14 HB2 PHE 2 -1.249 2.806 1.410 ATOM 25 C 1 -0.651 -1.177 0.001 ATOM 27 O 1 -1.878 -1.263 0.002 ATOM 21 N 3 -0.782 2.950 -1.778 ATOM 23 H 3 -1.773 2.817 -1.742 ATOM 26 H1 1 -0.066 -2.095 0.001 ATOM 22 H2 3 -0.382 3.603 -2.422 PRO15 ATOM 1 N PRO A 15 42.840 75.566 13.109 ATOM 2 CA PRO A 15 43.145 75.090 14.479 ATOM 3 CB PRO A 15 43.919 76.246 15.113 ATOM 4 CG PRO A 15 44.703 76.802 13.928 ATOM 5 CD PRO A 15 43.695 76.726 12.781 ATOM 6 C PRO A 15 41.939 74.717 15.345 ATOM 7 O PRO A 15 40.834 75.234 15.143 ATOM 8 HA PRO A 15 43.391 73.998 14.449 ATOM 9 1HB PRO A 15 43.198 76.986 15.545 ATOM 10 2HB PRO A 15 44.580 75.852 15.927 ATOM 11 1HG PRO A 15 45.022 77.852 14.151 ATOM 12 2HG PRO A 15 45.608 76.167 13.748 ATOM 13 1HD PRO A 15 43.106 77.677 12.737 ATOM 14 2HD PRO A 15 44.240 76.580 11.813 ATOM 15 C A 14 42.074 74.873 12.231 ATOM 16 O A 14 41.628 73.748 12.533 ATOM 17 N A 16 42.191 73.862 16.325 ATOM 18 H A 16 43.117 73.532 16.510 ATOM 19 H A 14 41.815 75.306 11.242 ATOM 20 H A 16 41.424 73.483 17.032 PRO ATOM 1 N PRO 2 0.000 0.000 0.000 ATOM 2 CA PRO 2 1.453 0.000 0.000 ATOM 5 CB PRO 2 1.847 1.468 0.000 ATOM 6 CG PRO 2 0.616 2.230 0.467 ATOM 7 CD PRO 2 -0.571 1.283 0.401 ATOM 3 C PRO 2 2.000 -0.765 1.207 ATOM 4 O PRO 2 1.523 -0.588 2.326 ATOM 8 HA PRO 2 1.828 -0.482 -0.915 ATOM 13 HB1 PRO 2 2.687 1.639 0.689 ATOM 14 HB2 PRO 2 2.132 1.787 -1.014 ATOM 12 HG1 PRO 2 0.762 2.576 1.500 ATOM 11 HG2 PRO 2 0.441 3.095 -0.189 ATOM 10 HD1 PRO 2 -1.056 1.201 1.385 ATOM 9 HD2 PRO 2 -1.304 1.630 -0.342 ATOM 19 C 1 -0.742 -1.070 -0.336 ATOM 21 O 1 -0.252 -2.146 -0.673 ATOM 15 N 3 3.010 -1.622 0.969 ATOM 17 H 3 3.353 -1.720 0.035 ATOM 20 H1 1 -1.827 -0.980 -0.308 ATOM 16 H2 3 3.412 -2.152 1.715 SER176 ATOM 1 N SER A 176 35.468 70.524 19.939 ATOM 2 H SER A 176 34.570 70.157 20.184 ATOM 3 CA SER A 176 35.722 71.874 20.434 ATOM 4 CB SER A 176 34.617 72.841 19.970 ATOM 5 OG SER A 176 33.301 72.393 20.314 ATOM 6 HG SER A 176 33.157 72.456 21.307 ATOM 7 C SER A 176 36.019 71.967 21.929 ATOM 8 O SER A 176 35.558 72.890 22.624 ATOM 9 HA SER A 176 36.707 72.236 20.043 ATOM 10 1HB SER A 176 34.771 73.842 20.448 ATOM 11 2HB SER A 176 34.659 72.950 18.856 ATOM 12 C A 175 36.328 69.829 19.219 ATOM 13 O A 175 37.451 70.271 18.953 ATOM 14 N A 177 36.758 71.039 22.480 ATOM 15 H A 177 37.071 70.228 21.987 ATOM 16 H A 175 36.056 68.811 18.869 ATOM 17 H A 177 37.029 71.073 23.556 SER196 ATOM 1 N SER A 196 23.623 50.124 12.732 ATOM 2 H SER A 196 22.977 49.376 12.885 ATOM 3 CA SER A 196 23.074 51.245 11.952 ATOM 4 CB SER A 196 21.613 50.957 11.584 ATOM 5 OG SER A 196 21.520 49.787 10.762 ATOM 6 HG SER A 196 20.745 49.228 11.060 ATOM 7 C SER A 196 23.152 52.609 12.649 ATOM 8 O SER A 196 23.292 53.628 11.985 ATOM 9 HA SER A 196 23.672 51.377 11.014 ATOM 10 1HB SER A 196 21.018 50.791 12.518 ATOM 11 2HB SER A 196 21.190 51.829 11.022 ATOM 12 C A 195 24.889 50.039 13.125 ATOM 13 O A 195 25.661 50.985 13.016 ATOM 14 N A 197 23.063 52.636 13.972 ATOM 15 H A 197 22.946 51.805 14.515 ATOM 16 H A 195 25.272 49.121 13.618 ATOM 17 H A 197 23.090 53.577 14.561 SER ATOM 1 N SER 2 0.000 0.000 0.000 ATOM 11 H SER 2 1.000 0.000 0.000 ATOM 2 CA SER 2 -0.705 1.271 0.000 ATOM 5 CB SER 2 -0.785 1.867 1.407 ATOM 6 OG SER 2 0.505 2.104 1.961 ATOM 10 HG SER 2 0.413 2.473 2.832 ATOM 3 C SER 2 0.003 2.241 -0.948 ATOM 4 O SER 2 1.228 2.346 -0.930 ATOM 7 HA SER 2 -1.730 1.103 -0.365 ATOM 8 HB1 SER 2 -1.331 2.821 1.357 ATOM 9 HB2 SER 2 -1.329 1.167 2.058 ATOM 16 C 1 -0.652 -1.176 0.001 ATOM 18 O 1 -1.879 -1.261 0.000 ATOM 12 N 3 -0.781 2.952 -1.779 ATOM 14 H 3 -1.772 2.819 -1.743 ATOM 17 H1 1 -0.067 -2.095 0.001 ATOM 13 H2 3 -0.379 3.603 -2.423 THR33 ATOM 1 N THR A 33 32.350 73.287 9.102 ATOM 2 H THR A 33 31.619 73.420 9.772 ATOM 3 CA THR A 33 31.933 72.864 7.765 ATOM 4 CB THR A 33 30.566 72.157 7.761 ATOM 5 OG1 THR A 33 29.512 73.026 8.183 ATOM 6 HG1 THR A 33 28.672 72.497 8.311 ATOM 7 CG2 THR A 33 30.593 70.899 8.628 ATOM 8 C THR A 33 31.970 74.056 6.774 ATOM 9 O THR A 33 32.387 73.929 5.611 ATOM 10 HA THR A 33 32.688 72.150 7.346 ATOM 11 HB THR A 33 30.332 71.802 6.725 ATOM 12 1HG2 THR A 33 29.603 70.398 8.585 ATOM 13 2HG2 THR A 33 31.374 70.206 8.251 ATOM 14 3HG2 THR A 33 30.821 71.177 9.678 ATOM 15 C A 32 33.641 73.512 9.336 ATOM 16 O A 32 34.459 73.472 8.415 ATOM 17 N A 34 31.632 75.253 7.262 ATOM 18 H A 34 31.276 75.366 8.191 ATOM 19 H A 32 34.043 73.867 10.308 ATOM 20 H A 34 31.671 76.185 6.660 THR204 ATOM 1 N THR A 204 23.079 59.632 13.431 ATOM 2 H THR A 204 23.769 59.905 14.102 ATOM 3 CA THR A 204 21.722 60.087 13.719 ATOM 4 CB THR A 204 21.593 60.375 15.235 ATOM 5 OG1 THR A 204 21.813 59.172 15.983 ATOM 6 HG1 THR A 204 22.791 59.095 16.198 ATOM 7 CG2 THR A 204 20.247 60.975 15.666 ATOM 8 C THR A 204 21.290 61.295 12.872 ATOM 9 O THR A 204 20.185 61.277 12.353 ATOM 10 HA THR A 204 20.991 59.292 13.424 ATOM 11 HB THR A 204 22.353 61.140 15.536 ATOM 12 1HG2 THR A 204 20.251 61.143 16.763 ATOM 13 2HG2 THR A 204 20.088 61.942 15.144 ATOM 14 3HG2 THR A 204 19.428 60.274 15.402 ATOM 15 C A 203 23.376 58.881 12.388 ATOM 16 O A 203 22.505 58.635 11.526 ATOM 17 N A 205 22.085 62.366 12.720 ATOM 18 H A 205 23.010 62.405 13.096 ATOM 19 H A 203 24.408 58.493 12.257 ATOM 20 H A 205 21.768 63.277 12.170 THR ATOM 1 N THR 2 0.000 0.000 0.000 ATOM 14 H THR 2 1.000 0.000 0.000 ATOM 2 CA THR 2 -0.704 1.271 0.000 ATOM 5 CB THR 2 -0.791 1.782 1.440 ATOM 6 OG1 THR 2 0.569 1.914 1.843 ATOM 10 HG1 THR 2 0.604 2.230 2.740 ATOM 7 CG2 THR 2 -1.365 0.736 2.398 ATOM 3 C THR 2 0.003 2.242 -0.947 ATOM 4 O THR 2 1.229 2.347 -0.929 ATOM 8 HA THR 2 -1.728 1.115 -0.372 ATOM 9 HB THR 2 -1.352 2.726 1.496 ATOM 11 2HG3 THR 2 -2.434 0.937 2.563 ATOM 12 2HG1 THR 2 -1.243 -0.267 1.964 ATOM 13 2HG2 THR 2 -0.829 0.786 3.359 ATOM 19 C 1 -0.652 -1.176 0.000 ATOM 21 O 1 -1.879 -1.262 0.000 ATOM 15 N 3 -0.781 2.952 -1.777 ATOM 17 H 3 -1.771 2.818 -1.742 ATOM 20 H1 1 -0.067 -2.095 0.000 ATOM 16 H2 3 -0.379 3.604 -2.421 TRP26 ATOM 1 N TRP A 26 27.201 73.339 18.847 ATOM 2 H TRP A 26 26.675 73.486 19.684 ATOM 3 CA TRP A 26 26.424 73.448 17.611 ATOM 4 CB TRP A 26 24.946 73.689 17.963 ATOM 5 CG TRP A 26 24.701 74.919 18.854 ATOM 6 CD1 TRP A 26 24.835 74.964 20.180 ATOM 7 NE1 TRP A 26 24.635 76.211 20.613 ATOM 8 HE1 TRP A 26 24.663 76.505 21.568 ATOM 9 CE2 TRP A 26 24.362 76.999 19.576 ATOM 10 CD2 TRP A 26 24.385 76.203 18.427 ATOM 11 CE3 TRP A 26 24.111 76.770 17.172 ATOM 12 CZ3 TRP A 26 23.818 78.138 17.074 ATOM 13 CH2 TRP A 26 23.798 78.935 18.227 ATOM 14 CZ2 TRP A 26 24.072 78.367 19.480 ATOM 15 C TRP A 26 26.953 74.533 16.669 ATOM 16 O TRP A 26 27.005 74.329 15.455 ATOM 17 HD1 TRP A 26 25.053 74.110 20.822 ATOM 18 HE3 TRP A 26 24.115 76.148 16.277 ATOM 19 HZ2 TRP A 26 24.058 78.988 20.376 ATOM 20 HZ3 TRP A 26 23.572 78.576 16.105 ATOM 21 HH2 TRP A 26 23.524 79.987 18.157 ATOM 22 HA TRP A 26 26.521 72.499 17.024 ATOM 23 1HB TRP A 26 24.358 73.843 17.022 ATOM 24 2HB TRP A 26 24.543 72.800 18.513 ATOM 25 C A 25 28.495 73.047 18.867 ATOM 26 O A 25 29.162 72.875 17.845 ATOM 27 N A 27 27.396 75.663 17.237 ATOM 28 H A 27 27.371 75.816 18.225 ATOM 29 H A 25 28.964 73.062 19.873 ATOM 30 H A 27 27.808 76.504 16.641 TRP177 ATOM 1 N TRP A 177 36.758 71.039 22.480 ATOM 2 H TRP A 177 37.071 70.228 21.987 ATOM 3 CA TRP A 177 37.113 71.083 23.887 ATOM 4 CB TRP A 177 36.732 69.759 24.573 ATOM 5 CG TRP A 177 35.227 69.440 24.600 ATOM 6 CD1 TRP A 177 34.210 70.274 24.363 ATOM 7 NE1 TRP A 177 33.053 69.614 24.431 ATOM 8 HE1 TRP A 177 32.149 70.018 24.290 ATOM 9 CE2 TRP A 177 33.288 68.340 24.728 ATOM 10 CD2 TRP A 177 34.672 68.189 24.849 ATOM 11 CE3 TRP A 177 35.212 66.952 25.233 ATOM 12 CZ3 TRP A 177 34.363 65.867 25.495 ATOM 13 CH2 TRP A 177 32.974 66.022 25.375 ATOM 14 CZ2 TRP A 177 32.436 67.257 24.986 ATOM 15 C TRP A 177 38.612 71.362 23.943 ATOM 16 O TRP A 177 39.278 70.969 24.895 ATOM 17 HD1 TRP A 177 34.299 71.347 24.195 ATOM 18 HE3 TRP A 177 36.290 66.837 25.341 ATOM 19 HZ2 TRP A 177 31.357 67.371 24.877 ATOM 20 HZ3 TRP A 177 34.781 64.904 25.785 ATOM 21 HH2 TRP A 177 32.311 65.189 25.607 ATOM 22 HA TRP A 177 36.566 71.924 24.385 ATOM 23 1HB TRP A 177 37.227 68.907 24.041 ATOM 24 2HB TRP A 177 37.071 69.780 25.640 ATOM 25 C A 176 36.019 71.967 21.929 ATOM 26 O A 176 35.558 72.890 22.624 ATOM 27 N A 178 39.194 72.056 22.971 ATOM 28 H A 178 38.702 72.385 22.165 ATOM 29 H A 176 35.803 71.899 20.842 ATOM 30 H A 178 40.266 72.339 23.024 TRP ATOM 1 N TRP 2 0.000 0.000 0.000 ATOM 24 H TRP 2 1.000 0.000 0.000 ATOM 2 CA TRP 2 -0.706 1.271 0.000 ATOM 5 CB TRP 2 -0.826 1.809 1.427 ATOM 6 CG TRP 2 -1.587 0.885 2.378 ATOM 7 CD1 TRP 2 -1.285 -0.375 2.723 ATOM 9 NE1 TRP 2 -2.207 -0.892 3.609 ATOM 18 HE1 TRP 2 -2.195 -1.836 4.019 ATOM 10 CE2 TRP 2 -3.156 0.096 3.845 ATOM 8 CD2 TRP 2 -2.797 1.200 3.100 ATOM 11 CE3 TRP 2 -3.563 2.379 3.121 ATOM 13 CZ3 TRP 2 -4.692 2.328 3.947 ATOM 14 CH2 TRP 2 -5.067 1.225 4.705 ATOM 12 CZ2 TRP 2 -4.289 0.061 4.667 ATOM 3 C TRP 2 0.003 2.242 -0.947 ATOM 4 O TRP 2 1.228 2.347 -0.929 ATOM 19 HD1 TRP 2 -0.420 -0.921 2.350 ATOM 23 HE3 TRP 2 -3.299 3.258 2.544 ATOM 20 HZ2 TRP 2 -4.550 -0.819 5.243 ATOM 22 HZ3 TRP 2 -5.317 3.212 4.000 ATOM 21 HH2 TRP 2 -5.958 1.265 5.320 ATOM 15 HA TRP 2 -1.723 1.106 -0.384 ATOM 16 HB1 TRP 2 0.187 1.960 1.827 ATOM 17 HB2 TRP 2 -1.353 2.775 1.389 ATOM 29 C 1 -0.652 -1.176 0.000 ATOM 31 O 1 -1.879 -1.261 0.000 ATOM 25 N 3 -0.781 2.952 -1.777 ATOM 27 H 3 -1.772 2.819 -1.742 ATOM 30 H1 1 -0.067 -2.095 0.000 ATOM 26 H2 3 -0.380 3.604 -2.422 TYR82 ATOM 1 N TYR A 82 34.105 87.097 9.562 ATOM 2 H TYR A 82 34.203 87.983 9.109 ATOM 3 CA TYR A 82 35.357 86.480 9.967 ATOM 4 CB TYR A 82 36.559 87.271 9.439 ATOM 5 CG TYR A 82 36.745 87.157 7.920 ATOM 6 CD1 TYR A 82 36.719 85.909 7.273 ATOM 7 CE1 TYR A 82 36.921 85.832 5.888 ATOM 8 CZ TYR A 82 37.157 86.997 5.147 ATOM 9 CE2 TYR A 82 37.180 88.243 5.788 ATOM 10 CD2 TYR A 82 36.973 88.323 7.173 ATOM 11 OH TYR A 82 37.386 86.913 3.810 ATOM 12 HH TYR A 82 37.464 87.832 3.424 ATOM 13 C TYR A 82 35.390 86.432 11.476 ATOM 14 O TYR A 82 34.866 87.349 12.148 ATOM 15 HD1 TYR A 82 36.545 84.993 7.840 ATOM 16 HD2 TYR A 82 36.983 89.297 7.664 ATOM 17 HE1 TYR A 82 36.853 84.870 5.379 ATOM 18 HE2 TYR A 82 37.350 89.152 5.212 ATOM 19 HA TYR A 82 35.409 85.438 9.561 ATOM 20 1HB TYR A 82 36.427 88.357 9.680 ATOM 21 2HB TYR A 82 37.496 86.893 9.921 ATOM 22 C A 81 32.930 86.535 9.759 ATOM 23 O A 81 32.765 85.413 10.249 ATOM 24 N A 83 36.093 85.418 11.984 ATOM 25 H A 83 36.489 84.704 11.403 ATOM 26 H A 81 32.055 87.151 9.465 ATOM 27 H A 83 36.195 85.246 13.076 TYR203 ATOM 1 N TYR A 203 25.464 58.263 13.514 ATOM 2 H TYR A 203 25.173 57.493 14.084 ATOM 3 CA TYR A 203 24.799 58.346 12.208 ATOM 4 CB TYR A 203 24.815 56.979 11.499 ATOM 5 CG TYR A 203 26.204 56.345 11.299 ATOM 6 CD1 TYR A 203 27.382 57.110 11.350 ATOM 7 CE1 TYR A 203 28.630 56.480 11.424 ATOM 8 CZ TYR A 203 28.715 55.083 11.424 ATOM 9 CE2 TYR A 203 27.549 54.315 11.313 ATOM 10 CD2 TYR A 203 26.298 54.946 11.246 ATOM 11 OH TYR A 203 29.905 54.481 11.692 ATOM 12 HH TYR A 203 30.582 55.184 11.911 ATOM 13 C TYR A 203 23.376 58.881 12.388 ATOM 14 O TYR A 203 22.505 58.635 11.526 ATOM 15 HD1 TYR A 203 27.340 58.196 11.281 ATOM 16 HD2 TYR A 203 25.404 54.343 11.091 ATOM 17 HE1 TYR A 203 29.532 57.086 11.494 ATOM 18 HE2 TYR A 203 27.607 53.228 11.299 ATOM 19 HA TYR A 203 25.331 59.093 11.564 ATOM 20 1HB TYR A 203 24.217 56.242 12.094 ATOM 21 2HB TYR A 203 24.368 57.083 10.477 ATOM 22 C A 202 26.403 59.128 13.906 ATOM 23 O A 202 26.628 60.147 13.253 ATOM 24 N A 204 23.079 59.632 13.431 ATOM 25 H A 204 23.769 59.905 14.102 ATOM 26 H A 202 26.972 59.011 14.852 ATOM 27 H A 204 22.047 59.978 13.650 TYR ATOM 1 N TYR 2 0.000 0.000 0.000 ATOM 21 H TYR 2 1.000 0.000 0.000 ATOM 2 CA TYR 2 -0.734 1.254 0.000 ATOM 5 CB TYR 2 -0.834 1.808 1.434 ATOM 6 CG TYR 2 -1.571 0.903 2.411 ATOM 7 CD1 TYR 2 -0.851 0.048 3.277 ATOM 9 CE1 TYR 2 -1.539 -0.790 4.179 ATOM 11 CZ TYR 2 -2.950 -0.780 4.219 ATOM 10 CE2 TYR 2 -3.672 0.070 3.353 ATOM 8 CD2 TYR 2 -2.984 0.909 2.452 ATOM 12 OH TYR 2 -3.621 -1.590 5.091 ATOM 20 HH TYR 2 -2.996 -2.095 5.598 ATOM 3 C TYR 2 -0.048 2.240 -0.946 ATOM 4 O TYR 2 1.174 2.369 -0.933 ATOM 19 HD1 TYR 2 0.233 0.037 3.249 ATOM 16 HD2 TYR 2 -3.540 1.561 1.788 ATOM 18 HE1 TYR 2 -0.984 -1.444 4.842 ATOM 17 HE2 TYR 2 -4.756 0.079 3.382 ATOM 13 HA TYR 2 -1.752 1.067 -0.370 ATOM 15 HB1 TYR 2 -1.361 2.772 1.393 ATOM 14 HB2 TYR 2 0.187 1.965 1.813 ATOM 26 C 1 -0.679 -1.161 -0.001 ATOM 28 O 1 -1.908 -1.218 -0.002 ATOM 22 N 3 -0.841 2.938 -1.780 ATOM 24 H 3 -1.829 2.786 -1.749 ATOM 27 H1 1 -0.116 -2.092 -0.002 ATOM 23 H2 3 -0.449 3.597 -2.420 VAL13 ATOM 1 N VAL A 13 41.234 72.559 7.172 ATOM 2 H VAL A 13 42.202 72.354 7.034 ATOM 3 CA VAL A 13 40.792 72.580 8.589 ATOM 4 CB VAL A 13 40.542 71.237 9.324 ATOM 5 CG1 VAL A 13 41.443 70.936 10.529 ATOM 6 CG2 VAL A 13 40.506 70.051 8.368 ATOM 7 C VAL A 13 41.666 73.573 9.316 ATOM 8 O VAL A 13 42.880 73.576 9.100 ATOM 9 HA VAL A 13 39.818 73.126 8.669 ATOM 10 HB VAL A 13 39.493 71.214 9.715 ATOM 11 1HG1 VAL A 13 41.288 71.709 11.310 ATOM 12 2HG1 VAL A 13 41.189 69.937 10.942 ATOM 13 3HG1 VAL A 13 42.506 70.943 10.208 ATOM 14 1HG2 VAL A 13 40.258 69.128 8.932 ATOM 15 2HG2 VAL A 13 39.735 70.226 7.589 ATOM 16 3HG2 VAL A 13 41.499 69.934 7.885 ATOM 17 C A 12 40.413 72.852 6.173 ATOM 18 O A 12 39.223 73.115 6.392 ATOM 19 N A 14 41.042 74.459 10.054 ATOM 20 H A 14 40.050 74.576 9.998 ATOM 21 H A 12 40.752 72.840 5.116 ATOM 22 H A 14 41.554 75.227 10.670 VAL157 ATOM 1 N VAL A 157 22.122 61.155 21.885 ATOM 2 H VAL A 157 21.515 60.705 21.230 ATOM 3 CA VAL A 157 22.948 62.233 21.309 ATOM 4 CB VAL A 157 22.496 62.145 19.834 ATOM 5 CG1 VAL A 157 23.469 61.300 19.011 ATOM 6 CG2 VAL A 157 22.080 63.446 19.144 ATOM 7 C VAL A 157 22.689 63.566 22.002 ATOM 8 O VAL A 157 21.532 63.900 22.278 ATOM 9 HA VAL A 157 24.032 62.001 21.470 ATOM 10 HB VAL A 157 21.481 61.675 19.782 ATOM 11 1HG1 VAL A 157 23.508 60.271 19.425 ATOM 12 2HG1 VAL A 157 23.125 61.261 17.956 ATOM 13 3HG1 VAL A 157 24.481 61.754 19.054 ATOM 14 1HG2 VAL A 157 21.699 63.220 18.126 ATOM 15 2HG2 VAL A 157 21.282 63.941 19.736 ATOM 16 3HG2 VAL A 157 22.957 64.122 19.068 ATOM 17 C A 156 22.181 60.771 23.176 ATOM 18 O A 156 22.895 61.316 24.048 ATOM 19 N A 158 23.796 64.236 22.266 ATOM 20 H A 158 24.702 63.855 22.081 ATOM 21 H A 156 21.560 59.896 23.461 ATOM 22 H A 158 23.807 65.185 22.841 VAL ATOM 1 N VAL 2 0.000 0.000 0.000 ATOM 16 H VAL 2 1.000 0.000 0.000 ATOM 2 CA VAL 2 -0.704 1.271 0.000 ATOM 5 CB VAL 2 -0.818 1.806 1.429 ATOM 6 CG1 VAL 2 -1.557 3.146 1.455 ATOM 7 CG2 VAL 2 -1.499 0.786 2.343 ATOM 3 C VAL 2 0.003 2.242 -0.947 ATOM 4 O VAL 2 1.229 2.346 -0.930 ATOM 8 HA VAL 2 -1.723 1.107 -0.381 ATOM 9 HB VAL 2 0.200 1.974 1.809 ATOM 10 1HG1 VAL 2 -2.566 3.016 1.036 ATOM 11 1HG2 VAL 2 -1.634 3.501 2.493 ATOM 12 1HG3 VAL 2 -1.003 3.882 0.855 ATOM 13 2HG1 VAL 2 -0.915 -0.147 2.353 ATOM 14 2HG2 VAL 2 -1.559 1.191 3.365 ATOM 15 2HG3 VAL 2 -2.513 0.579 1.972 ATOM 21 C 1 -0.652 -1.176 0.000 ATOM 23 O 1 -1.879 -1.263 0.000 ATOM 17 N 3 -0.781 2.952 -1.778 ATOM 19 H 3 -1.771 2.818 -1.742 ATOM 22 H1 1 -0.067 -2.095 0.000 ATOM 18 H2 3 -0.379 3.604 -2.421