HEADER UNKNOWN FUNCTION 03-AUG-13 SMS21041 TITLE TAIP-III COMPND MOL_ID: 1; COMPND 2 MOLECULE: TAIP-III; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS TRUNCATED AUTOINDUCING PEPTIDE, UNKNOWN FUNCTION EXPDTA SOLUTION NMR NUMMDL 10 AUTHOR Y.TAL-GAN,M.IVANCIC,G.CORNILESCU,C.C.CORNILESCU,H.E.BLACKWELL JRNL AUTH Y.TAL-GAN,M.IVANCIC,G.CORNILESCU,C.C.CORNILESCU, JRNL AUTH 2 H.E.BLACKWELL JRNL TITL STRUCTURAL CHARACTERIZATION OF AN AUTOINDUCING PEPTIDE AND JRNL TITL 2 ABIOTIC ANALOGS REVEALS KEY FEATURES ESSENTIAL FOR JRNL TITL 3 ACTIVATION AND INHIBITION OF AN AGRC QUORUM SENSING RECEPTOR JRNL TITL 4 IN STAPHYLOCOCCUS AUREUS JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR_NIH REMARK 3 AUTHORS : SCHWIETERS, KUSZEWSKI, TJANDRA AND CLORE REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 NULL COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 17-SEP-13. REMARK 100 THE BMRB ID CODE IS SMS21041. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 3.65 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : 1 MM TAIP-III, 70% H2O/ 30% CD3CN REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D 1H-1H TOCSY; 2D 1H-1H COSY; REMARK 210 2D 1H-1H ROESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR_NIH, SPARKY REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: LOCK ON CD3CN USE WATER SUPPRESSION SEQUENCES REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 1 ASP A 3 153.98 173.95 REMARK 500 9 ASP A 3 149.27 56.85 REMARK 500 9 LEU A 5 -36.86 68.36 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: SMS21041 RELATED DB: BMRB DBREF A 1 6 BMRB SMS21041 SMS21041 1 6 SEQRES 1 A 6 ACE CYS ASP PHE LEU LEU HET ACE A 1 6 HETNAM ACE ACETYL GROUP FORMUL 1 ACE C2 H4 O LINK C ACE A 1 N CYS A 2 1555 1555 1.33 LINK SG CYS A 2 C LEU A 6 1555 1555 1.81 CISPEP 1 ASP A 3 PHE A 4 1 -0.11 CISPEP 2 ASP A 3 PHE A 4 2 -0.28 CISPEP 3 ASP A 3 PHE A 4 3 -0.20 CISPEP 4 ASP A 3 PHE A 4 4 -0.17 CISPEP 5 ASP A 3 PHE A 4 5 -0.12 CISPEP 6 ASP A 3 PHE A 4 6 -0.16 CISPEP 7 ASP A 3 PHE A 4 7 0.04 CISPEP 8 ASP A 3 PHE A 4 8 -0.21 CISPEP 9 ASP A 3 PHE A 4 9 -0.11 CISPEP 10 ASP A 3 PHE A 4 10 0.07 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 MODEL 1 HETATM 1 C ACE A 1 -1.064 -36.801 -0.644 1.00 0.00 C HETATM 2 O ACE A 1 -0.489 -35.713 -0.628 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.300 -38.092 -0.372 1.00 0.00 C HETATM 4 H1 ACE A 1 0.738 -37.863 -0.186 1.00 0.00 H HETATM 5 H2 ACE A 1 -0.376 -38.744 -1.230 1.00 0.00 H HETATM 6 H3 ACE A 1 -0.721 -38.586 0.492 1.00 0.00 H ATOM 7 N CYS A 2 -2.364 -36.930 -0.892 1.00 0.00 N ATOM 8 CA CYS A 2 -3.198 -35.765 -1.165 1.00 0.00 C ATOM 9 C CYS A 2 -4.672 -36.166 -1.178 1.00 0.00 C ATOM 10 O CYS A 2 -5.038 -37.191 -1.754 1.00 0.00 O ATOM 11 CB CYS A 2 -2.800 -35.142 -2.504 1.00 0.00 C ATOM 12 SG CYS A 2 -3.006 -33.346 -2.419 1.00 0.00 S ATOM 13 H CYS A 2 -2.768 -37.822 -0.891 1.00 0.00 H ATOM 14 HA CYS A 2 -3.048 -35.036 -0.384 1.00 0.00 H ATOM 15 HB2 CYS A 2 -1.769 -35.377 -2.719 1.00 0.00 H ATOM 16 HB3 CYS A 2 -3.430 -35.540 -3.288 1.00 0.00 H ATOM 17 N ASP A 3 -5.512 -35.356 -0.541 1.00 0.00 N ATOM 18 CA ASP A 3 -6.941 -35.642 -0.487 1.00 0.00 C ATOM 19 C ASP A 3 -7.653 -34.646 0.423 1.00 0.00 C ATOM 20 O ASP A 3 -7.049 -34.082 1.335 1.00 0.00 O ATOM 21 CB ASP A 3 -7.170 -37.063 0.032 1.00 0.00 C ATOM 22 CG ASP A 3 -6.037 -37.464 0.970 1.00 0.00 C ATOM 23 OD1 ASP A 3 -5.428 -36.577 1.545 1.00 0.00 O ATOM 24 OD2 ASP A 3 -5.794 -38.653 1.099 1.00 0.00 O ATOM 25 H ASP A 3 -5.165 -34.552 -0.100 1.00 0.00 H ATOM 26 HA ASP A 3 -7.352 -35.564 -1.482 1.00 0.00 H ATOM 27 HB2 ASP A 3 -8.108 -37.102 0.565 1.00 0.00 H ATOM 28 HB3 ASP A 3 -7.203 -37.748 -0.802 1.00 0.00 H ATOM 29 N PHE A 4 -8.939 -34.433 0.167 1.00 0.00 N ATOM 30 CA PHE A 4 -9.614 -35.120 -0.928 1.00 0.00 C ATOM 31 C PHE A 4 -9.328 -34.422 -2.254 1.00 0.00 C ATOM 32 O PHE A 4 -8.866 -35.047 -3.209 1.00 0.00 O ATOM 33 CB PHE A 4 -11.123 -35.147 -0.678 1.00 0.00 C ATOM 34 CG PHE A 4 -11.774 -36.121 -1.631 1.00 0.00 C ATOM 35 CD1 PHE A 4 -11.486 -37.488 -1.540 1.00 0.00 C ATOM 36 CD2 PHE A 4 -12.666 -35.656 -2.605 1.00 0.00 C ATOM 37 CE1 PHE A 4 -12.091 -38.390 -2.423 1.00 0.00 C ATOM 38 CE2 PHE A 4 -13.269 -36.559 -3.489 1.00 0.00 C ATOM 39 CZ PHE A 4 -12.982 -37.927 -3.397 1.00 0.00 C ATOM 40 H PHE A 4 -9.444 -33.805 0.725 1.00 0.00 H ATOM 41 HA PHE A 4 -9.252 -36.136 -0.981 1.00 0.00 H ATOM 42 HB2 PHE A 4 -11.314 -35.456 0.339 1.00 0.00 H ATOM 43 HB3 PHE A 4 -11.532 -34.160 -0.838 1.00 0.00 H ATOM 44 HD1 PHE A 4 -10.799 -37.845 -0.788 1.00 0.00 H ATOM 45 HD2 PHE A 4 -12.888 -34.602 -2.675 1.00 0.00 H ATOM 46 HE1 PHE A 4 -11.868 -39.445 -2.353 1.00 0.00 H ATOM 47 HE2 PHE A 4 -13.958 -36.201 -4.240 1.00 0.00 H ATOM 48 HZ PHE A 4 -13.448 -38.623 -4.079 1.00 0.00 H ATOM 49 N LEU A 5 -9.606 -33.124 -2.306 1.00 0.00 N ATOM 50 CA LEU A 5 -9.372 -32.350 -3.519 1.00 0.00 C ATOM 51 C LEU A 5 -7.938 -32.532 -4.004 1.00 0.00 C ATOM 52 O LEU A 5 -7.682 -32.610 -5.206 1.00 0.00 O ATOM 53 CB LEU A 5 -9.639 -30.867 -3.254 1.00 0.00 C ATOM 54 CG LEU A 5 -11.146 -30.630 -3.151 1.00 0.00 C ATOM 55 CD1 LEU A 5 -11.733 -31.526 -2.060 1.00 0.00 C ATOM 56 CD2 LEU A 5 -11.407 -29.163 -2.800 1.00 0.00 C ATOM 57 H LEU A 5 -9.974 -32.678 -1.515 1.00 0.00 H ATOM 58 HA LEU A 5 -10.048 -32.693 -4.289 1.00 0.00 H ATOM 59 HB2 LEU A 5 -9.164 -30.577 -2.328 1.00 0.00 H ATOM 60 HB3 LEU A 5 -9.238 -30.278 -4.064 1.00 0.00 H ATOM 61 HG LEU A 5 -11.613 -30.864 -4.098 1.00 0.00 H ATOM 62 HD11 LEU A 5 -12.704 -31.154 -1.771 1.00 0.00 H ATOM 63 HD12 LEU A 5 -11.076 -31.524 -1.202 1.00 0.00 H ATOM 64 HD13 LEU A 5 -11.830 -32.534 -2.435 1.00 0.00 H ATOM 65 HD21 LEU A 5 -11.010 -28.952 -1.818 1.00 0.00 H ATOM 66 HD22 LEU A 5 -12.471 -28.975 -2.805 1.00 0.00 H ATOM 67 HD23 LEU A 5 -10.926 -28.527 -3.528 1.00 0.00 H ATOM 68 N LEU A 6 -7.004 -32.599 -3.060 1.00 0.00 N ATOM 69 CA LEU A 6 -5.596 -32.764 -3.403 1.00 0.00 C ATOM 70 C LEU A 6 -4.793 -33.185 -2.176 1.00 0.00 C ATOM 71 O LEU A 6 -5.249 -32.926 -1.076 1.00 0.00 O ATOM 72 CB LEU A 6 -5.036 -31.453 -3.956 1.00 0.00 C ATOM 73 CG LEU A 6 -5.779 -30.274 -3.327 1.00 0.00 C ATOM 74 CD1 LEU A 6 -5.670 -30.356 -1.803 1.00 0.00 C ATOM 75 CD2 LEU A 6 -5.156 -28.963 -3.810 1.00 0.00 C ATOM 76 H LEU A 6 -7.267 -32.536 -2.118 1.00 0.00 H ATOM 77 HA LEU A 6 -5.507 -33.529 -4.160 1.00 0.00 H ATOM 78 HB2 LEU A 6 -3.984 -31.383 -3.721 1.00 0.00 H ATOM 79 HB3 LEU A 6 -5.168 -31.428 -5.028 1.00 0.00 H ATOM 80 HG LEU A 6 -6.819 -30.309 -3.615 1.00 0.00 H ATOM 81 HD11 LEU A 6 -4.687 -30.707 -1.530 1.00 0.00 H ATOM 82 HD12 LEU A 6 -6.415 -31.043 -1.425 1.00 0.00 H ATOM 83 HD13 LEU A 6 -5.835 -29.378 -1.376 1.00 0.00 H ATOM 84 HD21 LEU A 6 -4.143 -28.888 -3.442 1.00 0.00 H ATOM 85 HD22 LEU A 6 -5.735 -28.130 -3.439 1.00 0.00 H ATOM 86 HD23 LEU A 6 -5.149 -28.944 -4.889 1.00 0.00 H TER 87 LEU A 6 ENDMDL MODEL 2 HETATM 1 C ACE A 1 -1.075 -37.216 -1.327 1.00 0.00 C HETATM 2 O ACE A 1 -0.458 -36.175 -1.097 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.345 -38.552 -1.420 1.00 0.00 C HETATM 4 H1 ACE A 1 -0.500 -38.979 -2.400 1.00 0.00 H HETATM 5 H2 ACE A 1 -0.729 -39.225 -0.669 1.00 0.00 H HETATM 6 H3 ACE A 1 0.712 -38.397 -1.259 1.00 0.00 H ATOM 7 N CYS A 2 -2.391 -37.253 -1.506 1.00 0.00 N ATOM 8 CA CYS A 2 -3.195 -36.037 -1.440 1.00 0.00 C ATOM 9 C CYS A 2 -4.681 -36.402 -1.322 1.00 0.00 C ATOM 10 O CYS A 2 -5.128 -37.398 -1.891 1.00 0.00 O ATOM 11 CB CYS A 2 -2.935 -35.171 -2.674 1.00 0.00 C ATOM 12 SG CYS A 2 -3.093 -33.423 -2.228 1.00 0.00 S ATOM 13 H CYS A 2 -2.828 -38.111 -1.687 1.00 0.00 H ATOM 14 HA CYS A 2 -2.916 -35.480 -0.558 1.00 0.00 H ATOM 15 HB2 CYS A 2 -1.937 -35.359 -3.042 1.00 0.00 H ATOM 16 HB3 CYS A 2 -3.654 -35.413 -3.442 1.00 0.00 H ATOM 17 N ASP A 3 -5.432 -35.597 -0.578 1.00 0.00 N ATOM 18 CA ASP A 3 -6.854 -35.855 -0.384 1.00 0.00 C ATOM 19 C ASP A 3 -7.487 -34.759 0.467 1.00 0.00 C ATOM 20 O ASP A 3 -6.803 -34.084 1.235 1.00 0.00 O ATOM 21 CB ASP A 3 -7.051 -37.212 0.297 1.00 0.00 C ATOM 22 CG ASP A 3 -7.289 -38.292 -0.752 1.00 0.00 C ATOM 23 OD1 ASP A 3 -7.975 -38.009 -1.720 1.00 0.00 O ATOM 24 OD2 ASP A 3 -6.783 -39.388 -0.571 1.00 0.00 O ATOM 25 H ASP A 3 -5.022 -34.816 -0.150 1.00 0.00 H ATOM 26 HA ASP A 3 -7.340 -35.876 -1.348 1.00 0.00 H ATOM 27 HB2 ASP A 3 -6.168 -37.456 0.870 1.00 0.00 H ATOM 28 HB3 ASP A 3 -7.903 -37.160 0.958 1.00 0.00 H ATOM 29 N PHE A 4 -8.798 -34.590 0.325 1.00 0.00 N ATOM 30 CA PHE A 4 -9.568 -35.411 -0.601 1.00 0.00 C ATOM 31 C PHE A 4 -9.424 -34.892 -2.027 1.00 0.00 C ATOM 32 O PHE A 4 -9.192 -35.662 -2.959 1.00 0.00 O ATOM 33 CB PHE A 4 -11.044 -35.405 -0.200 1.00 0.00 C ATOM 34 CG PHE A 4 -11.756 -36.551 -0.879 1.00 0.00 C ATOM 35 CD1 PHE A 4 -11.412 -37.872 -0.567 1.00 0.00 C ATOM 36 CD2 PHE A 4 -12.759 -36.292 -1.821 1.00 0.00 C ATOM 37 CE1 PHE A 4 -12.072 -38.934 -1.197 1.00 0.00 C ATOM 38 CE2 PHE A 4 -13.418 -37.355 -2.451 1.00 0.00 C ATOM 39 CZ PHE A 4 -13.075 -38.676 -2.139 1.00 0.00 C ATOM 40 H PHE A 4 -9.254 -33.901 0.851 1.00 0.00 H ATOM 41 HA PHE A 4 -9.200 -36.426 -0.559 1.00 0.00 H ATOM 42 HB2 PHE A 4 -11.126 -35.514 0.872 1.00 0.00 H ATOM 43 HB3 PHE A 4 -11.496 -34.473 -0.503 1.00 0.00 H ATOM 44 HD1 PHE A 4 -10.639 -38.072 0.160 1.00 0.00 H ATOM 45 HD2 PHE A 4 -13.023 -35.273 -2.062 1.00 0.00 H ATOM 46 HE1 PHE A 4 -11.808 -39.953 -0.956 1.00 0.00 H ATOM 47 HE2 PHE A 4 -14.192 -37.155 -3.178 1.00 0.00 H ATOM 48 HZ PHE A 4 -13.584 -39.495 -2.624 1.00 0.00 H ATOM 49 N LEU A 5 -9.563 -33.579 -2.190 1.00 0.00 N ATOM 50 CA LEU A 5 -9.448 -32.967 -3.508 1.00 0.00 C ATOM 51 C LEU A 5 -7.993 -32.619 -3.812 1.00 0.00 C ATOM 52 O LEU A 5 -7.682 -32.086 -4.877 1.00 0.00 O ATOM 53 CB LEU A 5 -10.302 -31.700 -3.573 1.00 0.00 C ATOM 54 CG LEU A 5 -11.776 -32.068 -3.407 1.00 0.00 C ATOM 55 CD1 LEU A 5 -12.520 -30.912 -2.736 1.00 0.00 C ATOM 56 CD2 LEU A 5 -12.391 -32.338 -4.783 1.00 0.00 C ATOM 57 H LEU A 5 -9.747 -33.015 -1.411 1.00 0.00 H ATOM 58 HA LEU A 5 -9.803 -33.665 -4.252 1.00 0.00 H ATOM 59 HB2 LEU A 5 -10.007 -31.027 -2.780 1.00 0.00 H ATOM 60 HB3 LEU A 5 -10.159 -31.216 -4.527 1.00 0.00 H ATOM 61 HG LEU A 5 -11.859 -32.954 -2.793 1.00 0.00 H ATOM 62 HD11 LEU A 5 -12.274 -29.987 -3.236 1.00 0.00 H ATOM 63 HD12 LEU A 5 -12.228 -30.850 -1.698 1.00 0.00 H ATOM 64 HD13 LEU A 5 -13.585 -31.084 -2.801 1.00 0.00 H ATOM 65 HD21 LEU A 5 -13.344 -32.831 -4.661 1.00 0.00 H ATOM 66 HD22 LEU A 5 -11.728 -32.971 -5.354 1.00 0.00 H ATOM 67 HD23 LEU A 5 -12.533 -31.403 -5.303 1.00 0.00 H ATOM 68 N LEU A 6 -7.108 -32.925 -2.870 1.00 0.00 N ATOM 69 CA LEU A 6 -5.688 -32.648 -3.051 1.00 0.00 C ATOM 70 C LEU A 6 -4.871 -33.275 -1.926 1.00 0.00 C ATOM 71 O LEU A 6 -5.303 -33.191 -0.788 1.00 0.00 O ATOM 72 CB LEU A 6 -5.450 -31.137 -3.075 1.00 0.00 C ATOM 73 CG LEU A 6 -5.683 -30.560 -1.677 1.00 0.00 C ATOM 74 CD1 LEU A 6 -5.469 -29.047 -1.706 1.00 0.00 C ATOM 75 CD2 LEU A 6 -7.117 -30.863 -1.235 1.00 0.00 C ATOM 76 H LEU A 6 -7.415 -33.345 -2.039 1.00 0.00 H ATOM 77 HA LEU A 6 -5.367 -33.066 -3.993 1.00 0.00 H ATOM 78 HB2 LEU A 6 -4.433 -30.938 -3.383 1.00 0.00 H ATOM 79 HB3 LEU A 6 -6.134 -30.675 -3.770 1.00 0.00 H ATOM 80 HG LEU A 6 -4.987 -31.009 -0.983 1.00 0.00 H ATOM 81 HD11 LEU A 6 -4.466 -28.832 -2.045 1.00 0.00 H ATOM 82 HD12 LEU A 6 -5.608 -28.645 -0.714 1.00 0.00 H ATOM 83 HD13 LEU A 6 -6.181 -28.595 -2.381 1.00 0.00 H ATOM 84 HD21 LEU A 6 -7.171 -31.873 -0.857 1.00 0.00 H ATOM 85 HD22 LEU A 6 -7.783 -30.758 -2.079 1.00 0.00 H ATOM 86 HD23 LEU A 6 -7.407 -30.171 -0.459 1.00 0.00 H TER 87 LEU A 6 ENDMDL MODEL 3 HETATM 1 C ACE A 1 -1.179 -37.076 -1.026 1.00 0.00 C HETATM 2 O ACE A 1 -0.532 -36.049 -0.818 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.497 -38.440 -1.041 1.00 0.00 C HETATM 4 H1 ACE A 1 -0.626 -38.896 -2.011 1.00 0.00 H HETATM 5 H2 ACE A 1 -0.937 -39.071 -0.283 1.00 0.00 H HETATM 6 H3 ACE A 1 0.557 -38.316 -0.839 1.00 0.00 H ATOM 7 N CYS A 2 -2.490 -37.073 -1.250 1.00 0.00 N ATOM 8 CA CYS A 2 -3.250 -35.828 -1.259 1.00 0.00 C ATOM 9 C CYS A 2 -4.755 -36.133 -1.249 1.00 0.00 C ATOM 10 O CYS A 2 -5.211 -37.067 -1.908 1.00 0.00 O ATOM 11 CB CYS A 2 -2.869 -34.994 -2.484 1.00 0.00 C ATOM 12 SG CYS A 2 -3.043 -33.236 -2.093 1.00 0.00 S ATOM 13 H CYS A 2 -2.953 -37.921 -1.409 1.00 0.00 H ATOM 14 HA CYS A 2 -3.015 -35.267 -0.368 1.00 0.00 H ATOM 15 HB2 CYS A 2 -1.846 -35.202 -2.757 1.00 0.00 H ATOM 16 HB3 CYS A 2 -3.520 -35.245 -3.308 1.00 0.00 H ATOM 17 N ASP A 3 -5.510 -35.346 -0.489 1.00 0.00 N ATOM 18 CA ASP A 3 -6.950 -35.548 -0.392 1.00 0.00 C ATOM 19 C ASP A 3 -7.602 -34.403 0.377 1.00 0.00 C ATOM 20 O ASP A 3 -6.943 -33.708 1.149 1.00 0.00 O ATOM 21 CB ASP A 3 -7.245 -36.873 0.314 1.00 0.00 C ATOM 22 CG ASP A 3 -5.991 -37.378 1.019 1.00 0.00 C ATOM 23 OD1 ASP A 3 -5.320 -36.573 1.644 1.00 0.00 O ATOM 24 OD2 ASP A 3 -5.719 -38.564 0.925 1.00 0.00 O ATOM 25 H ASP A 3 -5.090 -34.617 0.013 1.00 0.00 H ATOM 26 HA ASP A 3 -7.367 -35.584 -1.387 1.00 0.00 H ATOM 27 HB2 ASP A 3 -8.030 -36.724 1.041 1.00 0.00 H ATOM 28 HB3 ASP A 3 -7.564 -37.604 -0.414 1.00 0.00 H ATOM 29 N PHE A 4 -8.899 -34.214 0.160 1.00 0.00 N ATOM 30 CA PHE A 4 -9.639 -35.061 -0.768 1.00 0.00 C ATOM 31 C PHE A 4 -9.392 -34.623 -2.208 1.00 0.00 C ATOM 32 O PHE A 4 -9.100 -35.446 -3.075 1.00 0.00 O ATOM 33 CB PHE A 4 -11.137 -34.987 -0.461 1.00 0.00 C ATOM 34 CG PHE A 4 -11.852 -36.115 -1.166 1.00 0.00 C ATOM 35 CD1 PHE A 4 -11.590 -37.442 -0.808 1.00 0.00 C ATOM 36 CD2 PHE A 4 -12.776 -35.831 -2.179 1.00 0.00 C ATOM 37 CE1 PHE A 4 -12.253 -38.487 -1.462 1.00 0.00 C ATOM 38 CE2 PHE A 4 -13.439 -36.877 -2.834 1.00 0.00 C ATOM 39 CZ PHE A 4 -13.178 -38.205 -2.475 1.00 0.00 C ATOM 40 H PHE A 4 -9.366 -33.493 0.632 1.00 0.00 H ATOM 41 HA PHE A 4 -9.310 -36.082 -0.651 1.00 0.00 H ATOM 42 HB2 PHE A 4 -11.291 -35.073 0.605 1.00 0.00 H ATOM 43 HB3 PHE A 4 -11.529 -34.042 -0.806 1.00 0.00 H ATOM 44 HD1 PHE A 4 -10.878 -37.660 -0.026 1.00 0.00 H ATOM 45 HD2 PHE A 4 -12.977 -34.808 -2.456 1.00 0.00 H ATOM 46 HE1 PHE A 4 -12.052 -39.511 -1.184 1.00 0.00 H ATOM 47 HE2 PHE A 4 -14.152 -36.659 -3.615 1.00 0.00 H ATOM 48 HZ PHE A 4 -13.689 -39.011 -2.979 1.00 0.00 H ATOM 49 N LEU A 5 -9.510 -33.323 -2.454 1.00 0.00 N ATOM 50 CA LEU A 5 -9.295 -32.786 -3.794 1.00 0.00 C ATOM 51 C LEU A 5 -7.825 -32.442 -4.005 1.00 0.00 C ATOM 52 O LEU A 5 -7.443 -31.926 -5.055 1.00 0.00 O ATOM 53 CB LEU A 5 -10.149 -31.534 -3.997 1.00 0.00 C ATOM 54 CG LEU A 5 -11.583 -31.813 -3.544 1.00 0.00 C ATOM 55 CD1 LEU A 5 -11.763 -31.342 -2.099 1.00 0.00 C ATOM 56 CD2 LEU A 5 -12.559 -31.060 -4.450 1.00 0.00 C ATOM 57 H LEU A 5 -9.743 -32.713 -1.723 1.00 0.00 H ATOM 58 HA LEU A 5 -9.589 -33.529 -4.520 1.00 0.00 H ATOM 59 HB2 LEU A 5 -9.739 -30.720 -3.415 1.00 0.00 H ATOM 60 HB3 LEU A 5 -10.151 -31.264 -5.043 1.00 0.00 H ATOM 61 HG LEU A 5 -11.779 -32.874 -3.603 1.00 0.00 H ATOM 62 HD11 LEU A 5 -11.843 -30.266 -2.079 1.00 0.00 H ATOM 63 HD12 LEU A 5 -10.911 -31.651 -1.511 1.00 0.00 H ATOM 64 HD13 LEU A 5 -12.661 -31.777 -1.688 1.00 0.00 H ATOM 65 HD21 LEU A 5 -13.552 -31.107 -4.027 1.00 0.00 H ATOM 66 HD22 LEU A 5 -12.563 -31.513 -5.430 1.00 0.00 H ATOM 67 HD23 LEU A 5 -12.252 -30.027 -4.531 1.00 0.00 H ATOM 68 N LEU A 6 -7.004 -32.730 -2.999 1.00 0.00 N ATOM 69 CA LEU A 6 -5.575 -32.457 -3.090 1.00 0.00 C ATOM 70 C LEU A 6 -4.835 -33.070 -1.905 1.00 0.00 C ATOM 71 O LEU A 6 -5.336 -32.961 -0.799 1.00 0.00 O ATOM 72 CB LEU A 6 -5.333 -30.946 -3.119 1.00 0.00 C ATOM 73 CG LEU A 6 -5.653 -30.351 -1.746 1.00 0.00 C ATOM 74 CD1 LEU A 6 -5.438 -28.838 -1.781 1.00 0.00 C ATOM 75 CD2 LEU A 6 -7.111 -30.650 -1.389 1.00 0.00 C ATOM 76 H LEU A 6 -7.367 -33.134 -2.182 1.00 0.00 H ATOM 77 HA LEU A 6 -5.193 -32.887 -4.003 1.00 0.00 H ATOM 78 HB2 LEU A 6 -4.299 -30.752 -3.364 1.00 0.00 H ATOM 79 HB3 LEU A 6 -5.972 -30.492 -3.862 1.00 0.00 H ATOM 80 HG LEU A 6 -5.002 -30.790 -1.003 1.00 0.00 H ATOM 81 HD11 LEU A 6 -5.597 -28.429 -0.795 1.00 0.00 H ATOM 82 HD12 LEU A 6 -6.136 -28.392 -2.473 1.00 0.00 H ATOM 83 HD13 LEU A 6 -4.429 -28.625 -2.101 1.00 0.00 H ATOM 84 HD21 LEU A 6 -7.724 -30.559 -2.274 1.00 0.00 H ATOM 85 HD22 LEU A 6 -7.450 -29.948 -0.642 1.00 0.00 H ATOM 86 HD23 LEU A 6 -7.188 -31.654 -1.000 1.00 0.00 H TER 87 LEU A 6 ENDMDL MODEL 4 HETATM 1 C ACE A 1 -1.391 -37.310 -1.892 1.00 0.00 C HETATM 2 O ACE A 1 -0.631 -36.866 -1.031 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.870 -38.216 -3.001 1.00 0.00 C HETATM 4 H1 ACE A 1 -1.057 -37.756 -3.960 1.00 0.00 H HETATM 5 H2 ACE A 1 -1.374 -39.169 -2.955 1.00 0.00 H HETATM 6 H3 ACE A 1 0.193 -38.365 -2.876 1.00 0.00 H ATOM 7 N CYS A 2 -2.692 -37.040 -1.917 1.00 0.00 N ATOM 8 CA CYS A 2 -3.305 -36.185 -0.907 1.00 0.00 C ATOM 9 C CYS A 2 -4.806 -36.442 -0.829 1.00 0.00 C ATOM 10 O CYS A 2 -5.286 -37.498 -1.240 1.00 0.00 O ATOM 11 CB CYS A 2 -3.052 -34.715 -1.245 1.00 0.00 C ATOM 12 SG CYS A 2 -4.087 -34.230 -2.648 1.00 0.00 S ATOM 13 H CYS A 2 -3.250 -37.421 -2.627 1.00 0.00 H ATOM 14 HA CYS A 2 -2.862 -36.403 0.052 1.00 0.00 H ATOM 15 HB2 CYS A 2 -3.295 -34.101 -0.389 1.00 0.00 H ATOM 16 HB3 CYS A 2 -2.012 -34.577 -1.501 1.00 0.00 H ATOM 17 N ASP A 3 -5.543 -35.470 -0.298 1.00 0.00 N ATOM 18 CA ASP A 3 -6.989 -35.606 -0.168 1.00 0.00 C ATOM 19 C ASP A 3 -7.595 -34.338 0.424 1.00 0.00 C ATOM 20 O ASP A 3 -6.920 -33.587 1.128 1.00 0.00 O ATOM 21 CB ASP A 3 -7.324 -36.800 0.728 1.00 0.00 C ATOM 22 CG ASP A 3 -7.565 -38.041 -0.126 1.00 0.00 C ATOM 23 OD1 ASP A 3 -8.161 -37.902 -1.182 1.00 0.00 O ATOM 24 OD2 ASP A 3 -7.151 -39.110 0.288 1.00 0.00 O ATOM 25 H ASP A 3 -5.106 -34.649 0.011 1.00 0.00 H ATOM 26 HA ASP A 3 -7.414 -35.774 -1.146 1.00 0.00 H ATOM 27 HB2 ASP A 3 -6.499 -36.984 1.401 1.00 0.00 H ATOM 28 HB3 ASP A 3 -8.212 -36.581 1.300 1.00 0.00 H ATOM 29 N PHE A 4 -8.871 -34.106 0.134 1.00 0.00 N ATOM 30 CA PHE A 4 -9.632 -35.022 -0.708 1.00 0.00 C ATOM 31 C PHE A 4 -9.348 -34.754 -2.183 1.00 0.00 C ATOM 32 O PHE A 4 -9.075 -35.677 -2.951 1.00 0.00 O ATOM 33 CB PHE A 4 -11.128 -34.862 -0.436 1.00 0.00 C ATOM 34 CG PHE A 4 -11.865 -36.077 -0.946 1.00 0.00 C ATOM 35 CD1 PHE A 4 -11.613 -37.336 -0.387 1.00 0.00 C ATOM 36 CD2 PHE A 4 -12.802 -35.944 -1.979 1.00 0.00 C ATOM 37 CE1 PHE A 4 -12.297 -38.461 -0.861 1.00 0.00 C ATOM 38 CE2 PHE A 4 -13.486 -37.071 -2.452 1.00 0.00 C ATOM 39 CZ PHE A 4 -13.233 -38.330 -1.893 1.00 0.00 C ATOM 40 H PHE A 4 -9.309 -33.307 0.493 1.00 0.00 H ATOM 41 HA PHE A 4 -9.341 -36.036 -0.474 1.00 0.00 H ATOM 42 HB2 PHE A 4 -11.292 -34.762 0.627 1.00 0.00 H ATOM 43 HB3 PHE A 4 -11.494 -33.982 -0.941 1.00 0.00 H ATOM 44 HD1 PHE A 4 -10.891 -37.438 0.409 1.00 0.00 H ATOM 45 HD2 PHE A 4 -12.996 -34.974 -2.410 1.00 0.00 H ATOM 46 HE1 PHE A 4 -12.103 -39.433 -0.429 1.00 0.00 H ATOM 47 HE2 PHE A 4 -14.207 -36.969 -3.249 1.00 0.00 H ATOM 48 HZ PHE A 4 -13.761 -39.198 -2.259 1.00 0.00 H ATOM 49 N LEU A 5 -9.416 -33.485 -2.572 1.00 0.00 N ATOM 50 CA LEU A 5 -9.163 -33.106 -3.957 1.00 0.00 C ATOM 51 C LEU A 5 -7.824 -32.385 -4.078 1.00 0.00 C ATOM 52 O LEU A 5 -7.572 -31.686 -5.059 1.00 0.00 O ATOM 53 CB LEU A 5 -10.283 -32.196 -4.463 1.00 0.00 C ATOM 54 CG LEU A 5 -11.631 -32.717 -3.961 1.00 0.00 C ATOM 55 CD1 LEU A 5 -12.008 -31.992 -2.667 1.00 0.00 C ATOM 56 CD2 LEU A 5 -12.704 -32.457 -5.020 1.00 0.00 C ATOM 57 H LEU A 5 -9.641 -32.792 -1.916 1.00 0.00 H ATOM 58 HA LEU A 5 -9.137 -33.997 -4.565 1.00 0.00 H ATOM 59 HB2 LEU A 5 -10.124 -31.192 -4.096 1.00 0.00 H ATOM 60 HB3 LEU A 5 -10.282 -32.189 -5.543 1.00 0.00 H ATOM 61 HG LEU A 5 -11.559 -33.778 -3.771 1.00 0.00 H ATOM 62 HD11 LEU A 5 -12.332 -30.989 -2.898 1.00 0.00 H ATOM 63 HD12 LEU A 5 -11.148 -31.953 -2.013 1.00 0.00 H ATOM 64 HD13 LEU A 5 -12.809 -32.526 -2.177 1.00 0.00 H ATOM 65 HD21 LEU A 5 -12.536 -33.103 -5.869 1.00 0.00 H ATOM 66 HD22 LEU A 5 -12.653 -31.427 -5.338 1.00 0.00 H ATOM 67 HD23 LEU A 5 -13.679 -32.658 -4.602 1.00 0.00 H ATOM 68 N LEU A 6 -6.970 -32.560 -3.076 1.00 0.00 N ATOM 69 CA LEU A 6 -5.662 -31.917 -3.078 1.00 0.00 C ATOM 70 C LEU A 6 -4.715 -32.621 -2.110 1.00 0.00 C ATOM 71 O LEU A 6 -4.075 -31.931 -1.333 1.00 0.00 O ATOM 72 CB LEU A 6 -5.801 -30.446 -2.680 1.00 0.00 C ATOM 73 CG LEU A 6 -6.538 -30.347 -1.344 1.00 0.00 C ATOM 74 CD1 LEU A 6 -6.368 -28.939 -0.770 1.00 0.00 C ATOM 75 CD2 LEU A 6 -8.026 -30.630 -1.562 1.00 0.00 C ATOM 76 H LEU A 6 -7.224 -33.131 -2.320 1.00 0.00 H ATOM 77 HA LEU A 6 -5.247 -31.970 -4.074 1.00 0.00 H ATOM 78 HB2 LEU A 6 -4.819 -30.005 -2.586 1.00 0.00 H ATOM 79 HB3 LEU A 6 -6.361 -29.919 -3.439 1.00 0.00 H ATOM 80 HG LEU A 6 -6.129 -31.069 -0.653 1.00 0.00 H ATOM 81 HD11 LEU A 6 -5.361 -28.822 -0.397 1.00 0.00 H ATOM 82 HD12 LEU A 6 -7.070 -28.792 0.037 1.00 0.00 H ATOM 83 HD13 LEU A 6 -6.551 -28.210 -1.545 1.00 0.00 H ATOM 84 HD21 LEU A 6 -8.215 -31.685 -1.428 1.00 0.00 H ATOM 85 HD22 LEU A 6 -8.305 -30.338 -2.563 1.00 0.00 H ATOM 86 HD23 LEU A 6 -8.608 -30.067 -0.847 1.00 0.00 H TER 87 LEU A 6 ENDMDL MODEL 5 HETATM 1 C ACE A 1 -2.174 -37.760 -2.159 1.00 0.00 C HETATM 2 O ACE A 1 -2.595 -37.491 -3.285 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.324 -39.004 -1.919 1.00 0.00 C HETATM 4 H1 ACE A 1 -0.360 -38.712 -1.529 1.00 0.00 H HETATM 5 H2 ACE A 1 -1.190 -39.532 -2.851 1.00 0.00 H HETATM 6 H3 ACE A 1 -1.821 -39.646 -1.208 1.00 0.00 H ATOM 7 N CYS A 2 -2.422 -37.004 -1.094 1.00 0.00 N ATOM 8 CA CYS A 2 -3.224 -35.790 -1.201 1.00 0.00 C ATOM 9 C CYS A 2 -4.714 -36.139 -1.223 1.00 0.00 C ATOM 10 O CYS A 2 -5.129 -37.082 -1.896 1.00 0.00 O ATOM 11 CB CYS A 2 -2.832 -35.016 -2.461 1.00 0.00 C ATOM 12 SG CYS A 2 -3.035 -33.242 -2.168 1.00 0.00 S ATOM 13 H CYS A 2 -2.061 -37.268 -0.222 1.00 0.00 H ATOM 14 HA CYS A 2 -3.034 -35.169 -0.338 1.00 0.00 H ATOM 15 HB2 CYS A 2 -1.802 -35.225 -2.707 1.00 0.00 H ATOM 16 HB3 CYS A 2 -3.467 -35.320 -3.282 1.00 0.00 H ATOM 17 N ASP A 3 -5.507 -35.374 -0.480 1.00 0.00 N ATOM 18 CA ASP A 3 -6.944 -35.616 -0.417 1.00 0.00 C ATOM 19 C ASP A 3 -7.630 -34.547 0.427 1.00 0.00 C ATOM 20 O ASP A 3 -7.007 -33.929 1.290 1.00 0.00 O ATOM 21 CB ASP A 3 -7.216 -36.997 0.184 1.00 0.00 C ATOM 22 CG ASP A 3 -7.353 -38.031 -0.928 1.00 0.00 C ATOM 23 OD1 ASP A 3 -7.983 -37.720 -1.926 1.00 0.00 O ATOM 24 OD2 ASP A 3 -6.826 -39.120 -0.765 1.00 0.00 O ATOM 25 H ASP A 3 -5.120 -34.635 0.034 1.00 0.00 H ATOM 26 HA ASP A 3 -7.348 -35.586 -1.418 1.00 0.00 H ATOM 27 HB2 ASP A 3 -6.396 -37.272 0.832 1.00 0.00 H ATOM 28 HB3 ASP A 3 -8.130 -36.964 0.756 1.00 0.00 H ATOM 29 N PHE A 4 -8.917 -34.335 0.170 1.00 0.00 N ATOM 30 CA PHE A 4 -9.615 -35.089 -0.865 1.00 0.00 C ATOM 31 C PHE A 4 -9.333 -34.495 -2.241 1.00 0.00 C ATOM 32 O PHE A 4 -8.901 -35.199 -3.154 1.00 0.00 O ATOM 33 CB PHE A 4 -11.122 -35.071 -0.599 1.00 0.00 C ATOM 34 CG PHE A 4 -11.790 -36.147 -1.420 1.00 0.00 C ATOM 35 CD1 PHE A 4 -11.508 -37.496 -1.171 1.00 0.00 C ATOM 36 CD2 PHE A 4 -12.693 -35.796 -2.431 1.00 0.00 C ATOM 37 CE1 PHE A 4 -12.128 -38.493 -1.933 1.00 0.00 C ATOM 38 CE2 PHE A 4 -13.313 -36.794 -3.192 1.00 0.00 C ATOM 39 CZ PHE A 4 -13.031 -38.142 -2.943 1.00 0.00 C ATOM 40 H PHE A 4 -9.407 -33.660 0.687 1.00 0.00 H ATOM 41 HA PHE A 4 -9.270 -36.111 -0.847 1.00 0.00 H ATOM 42 HB2 PHE A 4 -11.303 -35.253 0.450 1.00 0.00 H ATOM 43 HB3 PHE A 4 -11.524 -34.108 -0.872 1.00 0.00 H ATOM 44 HD1 PHE A 4 -10.811 -37.766 -0.391 1.00 0.00 H ATOM 45 HD2 PHE A 4 -12.912 -34.756 -2.623 1.00 0.00 H ATOM 46 HE1 PHE A 4 -11.911 -39.533 -1.740 1.00 0.00 H ATOM 47 HE2 PHE A 4 -14.010 -36.523 -3.972 1.00 0.00 H ATOM 48 HZ PHE A 4 -13.510 -38.912 -3.531 1.00 0.00 H ATOM 49 N LEU A 5 -9.580 -33.198 -2.383 1.00 0.00 N ATOM 50 CA LEU A 5 -9.352 -32.520 -3.654 1.00 0.00 C ATOM 51 C LEU A 5 -7.878 -32.584 -4.038 1.00 0.00 C ATOM 52 O LEU A 5 -7.534 -32.619 -5.220 1.00 0.00 O ATOM 53 CB LEU A 5 -9.793 -31.059 -3.554 1.00 0.00 C ATOM 54 CG LEU A 5 -11.263 -30.996 -3.135 1.00 0.00 C ATOM 55 CD1 LEU A 5 -11.355 -30.809 -1.619 1.00 0.00 C ATOM 56 CD2 LEU A 5 -11.941 -29.816 -3.834 1.00 0.00 C ATOM 57 H LEU A 5 -9.922 -32.686 -1.619 1.00 0.00 H ATOM 58 HA LEU A 5 -9.935 -33.008 -4.420 1.00 0.00 H ATOM 59 HB2 LEU A 5 -9.186 -30.549 -2.819 1.00 0.00 H ATOM 60 HB3 LEU A 5 -9.674 -30.580 -4.515 1.00 0.00 H ATOM 61 HG LEU A 5 -11.756 -31.916 -3.414 1.00 0.00 H ATOM 62 HD11 LEU A 5 -10.641 -31.459 -1.133 1.00 0.00 H ATOM 63 HD12 LEU A 5 -12.352 -31.056 -1.286 1.00 0.00 H ATOM 64 HD13 LEU A 5 -11.135 -29.782 -1.369 1.00 0.00 H ATOM 65 HD21 LEU A 5 -12.925 -29.664 -3.413 1.00 0.00 H ATOM 66 HD22 LEU A 5 -12.031 -30.026 -4.890 1.00 0.00 H ATOM 67 HD23 LEU A 5 -11.348 -28.924 -3.694 1.00 0.00 H ATOM 68 N LEU A 6 -7.009 -32.597 -3.032 1.00 0.00 N ATOM 69 CA LEU A 6 -5.573 -32.656 -3.276 1.00 0.00 C ATOM 70 C LEU A 6 -4.832 -33.091 -2.016 1.00 0.00 C ATOM 71 O LEU A 6 -5.347 -32.849 -0.936 1.00 0.00 O ATOM 72 CB LEU A 6 -5.062 -31.284 -3.722 1.00 0.00 C ATOM 73 CG LEU A 6 -5.945 -30.190 -3.119 1.00 0.00 C ATOM 74 CD1 LEU A 6 -5.953 -30.321 -1.595 1.00 0.00 C ATOM 75 CD2 LEU A 6 -5.391 -28.818 -3.509 1.00 0.00 C ATOM 76 H LEU A 6 -7.340 -32.567 -2.110 1.00 0.00 H ATOM 77 HA LEU A 6 -5.380 -33.371 -4.061 1.00 0.00 H ATOM 78 HB2 LEU A 6 -4.043 -31.153 -3.385 1.00 0.00 H ATOM 79 HB3 LEU A 6 -5.096 -31.219 -4.799 1.00 0.00 H ATOM 80 HG LEU A 6 -6.953 -30.294 -3.495 1.00 0.00 H ATOM 81 HD11 LEU A 6 -6.224 -29.374 -1.154 1.00 0.00 H ATOM 82 HD12 LEU A 6 -4.971 -30.611 -1.253 1.00 0.00 H ATOM 83 HD13 LEU A 6 -6.671 -31.073 -1.303 1.00 0.00 H ATOM 84 HD21 LEU A 6 -5.320 -28.750 -4.584 1.00 0.00 H ATOM 85 HD22 LEU A 6 -4.411 -28.688 -3.074 1.00 0.00 H ATOM 86 HD23 LEU A 6 -6.052 -28.046 -3.143 1.00 0.00 H TER 87 LEU A 6 ENDMDL MODEL 6 HETATM 1 C ACE A 1 -1.196 -37.061 -1.135 1.00 0.00 C HETATM 2 O ACE A 1 -0.564 -36.035 -0.883 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.491 -38.412 -1.219 1.00 0.00 C HETATM 4 H1 ACE A 1 -0.622 -38.825 -2.208 1.00 0.00 H HETATM 5 H2 ACE A 1 -0.915 -39.085 -0.489 1.00 0.00 H HETATM 6 H3 ACE A 1 0.562 -38.280 -1.021 1.00 0.00 H ATOM 7 N CYS A 2 -2.508 -37.070 -1.348 1.00 0.00 N ATOM 8 CA CYS A 2 -3.289 -35.840 -1.293 1.00 0.00 C ATOM 9 C CYS A 2 -4.783 -36.174 -1.202 1.00 0.00 C ATOM 10 O CYS A 2 -5.229 -37.195 -1.725 1.00 0.00 O ATOM 11 CB CYS A 2 -2.993 -34.980 -2.524 1.00 0.00 C ATOM 12 SG CYS A 2 -3.030 -33.230 -2.059 1.00 0.00 S ATOM 13 H CYS A 2 -2.958 -37.918 -1.545 1.00 0.00 H ATOM 14 HA CYS A 2 -3.012 -35.288 -0.408 1.00 0.00 H ATOM 15 HB2 CYS A 2 -2.016 -35.228 -2.911 1.00 0.00 H ATOM 16 HB3 CYS A 2 -3.740 -35.166 -3.281 1.00 0.00 H ATOM 17 N ASP A 3 -5.542 -35.312 -0.532 1.00 0.00 N ATOM 18 CA ASP A 3 -6.974 -35.534 -0.375 1.00 0.00 C ATOM 19 C ASP A 3 -7.617 -34.371 0.374 1.00 0.00 C ATOM 20 O ASP A 3 -6.948 -33.656 1.120 1.00 0.00 O ATOM 21 CB ASP A 3 -7.221 -36.835 0.390 1.00 0.00 C ATOM 22 CG ASP A 3 -5.978 -37.216 1.186 1.00 0.00 C ATOM 23 OD1 ASP A 3 -5.315 -36.318 1.678 1.00 0.00 O ATOM 24 OD2 ASP A 3 -5.706 -38.401 1.291 1.00 0.00 O ATOM 25 H ASP A 3 -5.131 -34.515 -0.136 1.00 0.00 H ATOM 26 HA ASP A 3 -7.425 -35.614 -1.352 1.00 0.00 H ATOM 27 HB2 ASP A 3 -8.053 -36.701 1.066 1.00 0.00 H ATOM 28 HB3 ASP A 3 -7.453 -37.624 -0.310 1.00 0.00 H ATOM 29 N PHE A 4 -8.917 -34.188 0.169 1.00 0.00 N ATOM 30 CA PHE A 4 -9.669 -35.058 -0.728 1.00 0.00 C ATOM 31 C PHE A 4 -9.425 -34.667 -2.182 1.00 0.00 C ATOM 32 O PHE A 4 -9.204 -35.524 -3.037 1.00 0.00 O ATOM 33 CB PHE A 4 -11.164 -34.964 -0.417 1.00 0.00 C ATOM 34 CG PHE A 4 -11.889 -36.114 -1.074 1.00 0.00 C ATOM 35 CD1 PHE A 4 -11.631 -37.428 -0.668 1.00 0.00 C ATOM 36 CD2 PHE A 4 -12.819 -35.865 -2.090 1.00 0.00 C ATOM 37 CE1 PHE A 4 -12.304 -38.493 -1.277 1.00 0.00 C ATOM 38 CE2 PHE A 4 -13.491 -36.930 -2.700 1.00 0.00 C ATOM 39 CZ PHE A 4 -13.234 -38.245 -2.293 1.00 0.00 C ATOM 40 H PHE A 4 -9.379 -33.456 0.630 1.00 0.00 H ATOM 41 HA PHE A 4 -9.346 -36.077 -0.581 1.00 0.00 H ATOM 42 HB2 PHE A 4 -11.312 -35.008 0.652 1.00 0.00 H ATOM 43 HB3 PHE A 4 -11.553 -34.030 -0.795 1.00 0.00 H ATOM 44 HD1 PHE A 4 -10.913 -37.619 0.117 1.00 0.00 H ATOM 45 HD2 PHE A 4 -13.018 -34.851 -2.404 1.00 0.00 H ATOM 46 HE1 PHE A 4 -12.105 -39.508 -0.963 1.00 0.00 H ATOM 47 HE2 PHE A 4 -14.210 -36.739 -3.484 1.00 0.00 H ATOM 48 HZ PHE A 4 -13.752 -39.067 -2.764 1.00 0.00 H ATOM 49 N LEU A 5 -9.465 -33.367 -2.455 1.00 0.00 N ATOM 50 CA LEU A 5 -9.246 -32.872 -3.810 1.00 0.00 C ATOM 51 C LEU A 5 -7.792 -32.452 -3.997 1.00 0.00 C ATOM 52 O LEU A 5 -7.435 -31.851 -5.010 1.00 0.00 O ATOM 53 CB LEU A 5 -10.163 -31.681 -4.086 1.00 0.00 C ATOM 54 CG LEU A 5 -11.579 -32.003 -3.605 1.00 0.00 C ATOM 55 CD1 LEU A 5 -11.774 -31.460 -2.189 1.00 0.00 C ATOM 56 CD2 LEU A 5 -12.596 -31.349 -4.544 1.00 0.00 C ATOM 57 H LEU A 5 -9.646 -32.729 -1.733 1.00 0.00 H ATOM 58 HA LEU A 5 -9.477 -33.660 -4.511 1.00 0.00 H ATOM 59 HB2 LEU A 5 -9.793 -30.812 -3.560 1.00 0.00 H ATOM 60 HB3 LEU A 5 -10.183 -31.479 -5.146 1.00 0.00 H ATOM 61 HG LEU A 5 -11.723 -33.074 -3.604 1.00 0.00 H ATOM 62 HD11 LEU A 5 -12.644 -31.920 -1.744 1.00 0.00 H ATOM 63 HD12 LEU A 5 -11.912 -30.391 -2.228 1.00 0.00 H ATOM 64 HD13 LEU A 5 -10.902 -31.689 -1.592 1.00 0.00 H ATOM 65 HD21 LEU A 5 -12.581 -31.855 -5.498 1.00 0.00 H ATOM 66 HD22 LEU A 5 -12.341 -30.310 -4.683 1.00 0.00 H ATOM 67 HD23 LEU A 5 -13.584 -31.424 -4.113 1.00 0.00 H ATOM 68 N LEU A 6 -6.957 -32.773 -3.014 1.00 0.00 N ATOM 69 CA LEU A 6 -5.543 -32.421 -3.081 1.00 0.00 C ATOM 70 C LEU A 6 -4.804 -32.937 -1.850 1.00 0.00 C ATOM 71 O LEU A 6 -5.264 -32.671 -0.752 1.00 0.00 O ATOM 72 CB LEU A 6 -5.387 -30.902 -3.173 1.00 0.00 C ATOM 73 CG LEU A 6 -6.006 -30.248 -1.937 1.00 0.00 C ATOM 74 CD1 LEU A 6 -4.899 -29.832 -0.969 1.00 0.00 C ATOM 75 CD2 LEU A 6 -6.803 -29.012 -2.361 1.00 0.00 C ATOM 76 H LEU A 6 -7.297 -33.253 -2.230 1.00 0.00 H ATOM 77 HA LEU A 6 -5.111 -32.870 -3.963 1.00 0.00 H ATOM 78 HB2 LEU A 6 -4.336 -30.652 -3.226 1.00 0.00 H ATOM 79 HB3 LEU A 6 -5.888 -30.541 -4.058 1.00 0.00 H ATOM 80 HG LEU A 6 -6.664 -30.953 -1.450 1.00 0.00 H ATOM 81 HD11 LEU A 6 -4.409 -28.943 -1.341 1.00 0.00 H ATOM 82 HD12 LEU A 6 -4.176 -30.631 -0.882 1.00 0.00 H ATOM 83 HD13 LEU A 6 -5.326 -29.627 0.001 1.00 0.00 H ATOM 84 HD21 LEU A 6 -7.664 -29.318 -2.937 1.00 0.00 H ATOM 85 HD22 LEU A 6 -6.178 -28.369 -2.963 1.00 0.00 H ATOM 86 HD23 LEU A 6 -7.131 -28.477 -1.482 1.00 0.00 H TER 87 LEU A 6 ENDMDL MODEL 7 HETATM 1 C ACE A 1 -1.436 -37.264 -1.906 1.00 0.00 C HETATM 2 O ACE A 1 -0.679 -36.821 -1.043 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.907 -38.155 -3.025 1.00 0.00 C HETATM 4 H1 ACE A 1 -1.105 -37.690 -3.979 1.00 0.00 H HETATM 5 H2 ACE A 1 -1.399 -39.115 -2.984 1.00 0.00 H HETATM 6 H3 ACE A 1 0.157 -38.291 -2.904 1.00 0.00 H ATOM 7 N CYS A 2 -2.740 -37.006 -1.928 1.00 0.00 N ATOM 8 CA CYS A 2 -3.359 -36.166 -0.909 1.00 0.00 C ATOM 9 C CYS A 2 -4.854 -36.444 -0.820 1.00 0.00 C ATOM 10 O CYS A 2 -5.330 -37.504 -1.226 1.00 0.00 O ATOM 11 CB CYS A 2 -3.135 -34.690 -1.243 1.00 0.00 C ATOM 12 SG CYS A 2 -4.180 -34.224 -2.646 1.00 0.00 S ATOM 13 H CYS A 2 -3.294 -37.386 -2.640 1.00 0.00 H ATOM 14 HA CYS A 2 -2.903 -36.379 0.046 1.00 0.00 H ATOM 15 HB2 CYS A 2 -3.392 -34.085 -0.387 1.00 0.00 H ATOM 16 HB3 CYS A 2 -2.099 -34.531 -1.498 1.00 0.00 H ATOM 17 N ASP A 3 -5.594 -35.480 -0.282 1.00 0.00 N ATOM 18 CA ASP A 3 -7.038 -35.625 -0.141 1.00 0.00 C ATOM 19 C ASP A 3 -7.652 -34.355 0.440 1.00 0.00 C ATOM 20 O ASP A 3 -6.978 -33.589 1.131 1.00 0.00 O ATOM 21 CB ASP A 3 -7.356 -36.811 0.772 1.00 0.00 C ATOM 22 CG ASP A 3 -6.176 -37.088 1.697 1.00 0.00 C ATOM 23 OD1 ASP A 3 -6.146 -36.518 2.775 1.00 0.00 O ATOM 24 OD2 ASP A 3 -5.318 -37.868 1.314 1.00 0.00 O ATOM 25 H ASP A 3 -5.162 -34.656 0.025 1.00 0.00 H ATOM 26 HA ASP A 3 -7.468 -35.809 -1.113 1.00 0.00 H ATOM 27 HB2 ASP A 3 -8.230 -36.582 1.366 1.00 0.00 H ATOM 28 HB3 ASP A 3 -7.551 -37.686 0.170 1.00 0.00 H ATOM 29 N PHE A 4 -8.931 -34.137 0.155 1.00 0.00 N ATOM 30 CA PHE A 4 -9.689 -35.073 -0.669 1.00 0.00 C ATOM 31 C PHE A 4 -9.431 -34.814 -2.150 1.00 0.00 C ATOM 32 O PHE A 4 -9.337 -35.748 -2.946 1.00 0.00 O ATOM 33 CB PHE A 4 -11.185 -34.931 -0.378 1.00 0.00 C ATOM 34 CG PHE A 4 -11.916 -36.146 -0.896 1.00 0.00 C ATOM 35 CD1 PHE A 4 -11.638 -37.411 -0.363 1.00 0.00 C ATOM 36 CD2 PHE A 4 -12.871 -36.009 -1.910 1.00 0.00 C ATOM 37 CE1 PHE A 4 -12.316 -38.537 -0.843 1.00 0.00 C ATOM 38 CE2 PHE A 4 -13.549 -37.135 -2.391 1.00 0.00 C ATOM 39 CZ PHE A 4 -13.272 -38.399 -1.857 1.00 0.00 C ATOM 40 H PHE A 4 -9.373 -33.335 0.504 1.00 0.00 H ATOM 41 HA PHE A 4 -9.381 -36.080 -0.430 1.00 0.00 H ATOM 42 HB2 PHE A 4 -11.336 -34.846 0.689 1.00 0.00 H ATOM 43 HB3 PHE A 4 -11.565 -34.047 -0.868 1.00 0.00 H ATOM 44 HD1 PHE A 4 -10.901 -37.517 0.419 1.00 0.00 H ATOM 45 HD2 PHE A 4 -13.085 -35.033 -2.321 1.00 0.00 H ATOM 46 HE1 PHE A 4 -12.101 -39.513 -0.431 1.00 0.00 H ATOM 47 HE2 PHE A 4 -14.287 -37.029 -3.172 1.00 0.00 H ATOM 48 HZ PHE A 4 -13.795 -39.269 -2.227 1.00 0.00 H ATOM 49 N LEU A 5 -9.316 -33.540 -2.511 1.00 0.00 N ATOM 50 CA LEU A 5 -9.082 -33.170 -3.903 1.00 0.00 C ATOM 51 C LEU A 5 -7.819 -32.324 -4.027 1.00 0.00 C ATOM 52 O LEU A 5 -7.720 -31.465 -4.903 1.00 0.00 O ATOM 53 CB LEU A 5 -10.279 -32.385 -4.442 1.00 0.00 C ATOM 54 CG LEU A 5 -11.539 -33.245 -4.344 1.00 0.00 C ATOM 55 CD1 LEU A 5 -12.763 -32.343 -4.173 1.00 0.00 C ATOM 56 CD2 LEU A 5 -11.692 -34.072 -5.624 1.00 0.00 C ATOM 57 H LEU A 5 -9.390 -32.838 -1.832 1.00 0.00 H ATOM 58 HA LEU A 5 -8.962 -34.068 -4.488 1.00 0.00 H ATOM 59 HB2 LEU A 5 -10.411 -31.484 -3.861 1.00 0.00 H ATOM 60 HB3 LEU A 5 -10.103 -32.125 -5.475 1.00 0.00 H ATOM 61 HG LEU A 5 -11.459 -33.907 -3.493 1.00 0.00 H ATOM 62 HD11 LEU A 5 -12.758 -31.916 -3.181 1.00 0.00 H ATOM 63 HD12 LEU A 5 -13.662 -32.925 -4.311 1.00 0.00 H ATOM 64 HD13 LEU A 5 -12.731 -31.550 -4.907 1.00 0.00 H ATOM 65 HD21 LEU A 5 -12.476 -34.803 -5.488 1.00 0.00 H ATOM 66 HD22 LEU A 5 -10.763 -34.576 -5.840 1.00 0.00 H ATOM 67 HD23 LEU A 5 -11.948 -33.419 -6.445 1.00 0.00 H ATOM 68 N LEU A 6 -6.857 -32.573 -3.144 1.00 0.00 N ATOM 69 CA LEU A 6 -5.601 -31.832 -3.169 1.00 0.00 C ATOM 70 C LEU A 6 -4.568 -32.498 -2.265 1.00 0.00 C ATOM 71 O LEU A 6 -3.749 -31.785 -1.710 1.00 0.00 O ATOM 72 CB LEU A 6 -5.834 -30.393 -2.707 1.00 0.00 C ATOM 73 CG LEU A 6 -6.904 -30.374 -1.614 1.00 0.00 C ATOM 74 CD1 LEU A 6 -6.495 -31.320 -0.483 1.00 0.00 C ATOM 75 CD2 LEU A 6 -7.044 -28.953 -1.063 1.00 0.00 C ATOM 76 H LEU A 6 -6.993 -33.266 -2.465 1.00 0.00 H ATOM 77 HA LEU A 6 -5.223 -31.817 -4.180 1.00 0.00 H ATOM 78 HB2 LEU A 6 -4.912 -29.986 -2.317 1.00 0.00 H ATOM 79 HB3 LEU A 6 -6.166 -29.795 -3.543 1.00 0.00 H ATOM 80 HG LEU A 6 -7.848 -30.697 -2.029 1.00 0.00 H ATOM 81 HD11 LEU A 6 -6.635 -32.342 -0.801 1.00 0.00 H ATOM 82 HD12 LEU A 6 -7.105 -31.125 0.387 1.00 0.00 H ATOM 83 HD13 LEU A 6 -5.456 -31.159 -0.237 1.00 0.00 H ATOM 84 HD21 LEU A 6 -7.209 -28.265 -1.880 1.00 0.00 H ATOM 85 HD22 LEU A 6 -6.139 -28.679 -0.540 1.00 0.00 H ATOM 86 HD23 LEU A 6 -7.881 -28.912 -0.381 1.00 0.00 H TER 87 LEU A 6 ENDMDL MODEL 8 HETATM 1 C ACE A 1 -1.507 -37.245 -2.036 1.00 0.00 C HETATM 2 O ACE A 1 -0.730 -36.853 -1.166 1.00 0.00 O HETATM 3 CH3 ACE A 1 -1.010 -38.092 -3.202 1.00 0.00 C HETATM 4 H1 ACE A 1 -1.518 -39.044 -3.199 1.00 0.00 H HETATM 5 H2 ACE A 1 0.054 -38.251 -3.105 1.00 0.00 H HETATM 6 H3 ACE A 1 -1.213 -37.578 -4.132 1.00 0.00 H ATOM 7 N CYS A 2 -2.806 -36.967 -2.024 1.00 0.00 N ATOM 8 CA CYS A 2 -3.396 -36.166 -0.958 1.00 0.00 C ATOM 9 C CYS A 2 -4.895 -36.428 -0.856 1.00 0.00 C ATOM 10 O CYS A 2 -5.388 -37.467 -1.296 1.00 0.00 O ATOM 11 CB CYS A 2 -3.154 -34.680 -1.226 1.00 0.00 C ATOM 12 SG CYS A 2 -4.121 -34.161 -2.664 1.00 0.00 S ATOM 13 H CYS A 2 -3.378 -37.306 -2.744 1.00 0.00 H ATOM 14 HA CYS A 2 -2.931 -36.432 -0.021 1.00 0.00 H ATOM 15 HB2 CYS A 2 -3.455 -34.105 -0.362 1.00 0.00 H ATOM 16 HB3 CYS A 2 -2.104 -34.516 -1.419 1.00 0.00 H ATOM 17 N ASP A 3 -5.617 -35.476 -0.274 1.00 0.00 N ATOM 18 CA ASP A 3 -7.061 -35.612 -0.118 1.00 0.00 C ATOM 19 C ASP A 3 -7.661 -34.330 0.451 1.00 0.00 C ATOM 20 O ASP A 3 -6.979 -33.562 1.130 1.00 0.00 O ATOM 21 CB ASP A 3 -7.378 -36.783 0.813 1.00 0.00 C ATOM 22 CG ASP A 3 -7.590 -38.055 -0.004 1.00 0.00 C ATOM 23 OD1 ASP A 3 -8.280 -37.983 -1.007 1.00 0.00 O ATOM 24 OD2 ASP A 3 -7.059 -39.081 0.387 1.00 0.00 O ATOM 25 H ASP A 3 -5.171 -34.669 0.057 1.00 0.00 H ATOM 26 HA ASP A 3 -7.501 -35.805 -1.085 1.00 0.00 H ATOM 27 HB2 ASP A 3 -6.555 -36.930 1.497 1.00 0.00 H ATOM 28 HB3 ASP A 3 -8.275 -36.565 1.371 1.00 0.00 H ATOM 29 N PHE A 4 -8.940 -34.106 0.170 1.00 0.00 N ATOM 30 CA PHE A 4 -9.709 -35.042 -0.642 1.00 0.00 C ATOM 31 C PHE A 4 -9.402 -34.844 -2.123 1.00 0.00 C ATOM 32 O PHE A 4 -9.269 -35.811 -2.874 1.00 0.00 O ATOM 33 CB PHE A 4 -11.205 -34.840 -0.396 1.00 0.00 C ATOM 34 CG PHE A 4 -11.968 -36.032 -0.924 1.00 0.00 C ATOM 35 CD1 PHE A 4 -11.782 -37.294 -0.347 1.00 0.00 C ATOM 36 CD2 PHE A 4 -12.861 -35.875 -1.990 1.00 0.00 C ATOM 37 CE1 PHE A 4 -12.489 -38.398 -0.835 1.00 0.00 C ATOM 38 CE2 PHE A 4 -13.568 -36.980 -2.480 1.00 0.00 C ATOM 39 CZ PHE A 4 -13.382 -38.241 -1.903 1.00 0.00 C ATOM 40 H PHE A 4 -9.375 -33.298 0.514 1.00 0.00 H ATOM 41 HA PHE A 4 -9.443 -36.051 -0.361 1.00 0.00 H ATOM 42 HB2 PHE A 4 -11.386 -34.737 0.664 1.00 0.00 H ATOM 43 HB3 PHE A 4 -11.537 -33.948 -0.907 1.00 0.00 H ATOM 44 HD1 PHE A 4 -11.092 -37.414 0.476 1.00 0.00 H ATOM 45 HD2 PHE A 4 -13.005 -34.901 -2.436 1.00 0.00 H ATOM 46 HE1 PHE A 4 -12.345 -39.372 -0.390 1.00 0.00 H ATOM 47 HE2 PHE A 4 -14.257 -36.859 -3.303 1.00 0.00 H ATOM 48 HZ PHE A 4 -13.927 -39.094 -2.280 1.00 0.00 H ATOM 49 N LEU A 5 -9.292 -33.586 -2.536 1.00 0.00 N ATOM 50 CA LEU A 5 -9.004 -33.272 -3.931 1.00 0.00 C ATOM 51 C LEU A 5 -7.764 -32.392 -4.038 1.00 0.00 C ATOM 52 O LEU A 5 -7.653 -31.568 -4.945 1.00 0.00 O ATOM 53 CB LEU A 5 -10.199 -32.554 -4.562 1.00 0.00 C ATOM 54 CG LEU A 5 -10.108 -32.653 -6.085 1.00 0.00 C ATOM 55 CD1 LEU A 5 -10.812 -33.925 -6.558 1.00 0.00 C ATOM 56 CD2 LEU A 5 -10.785 -31.433 -6.714 1.00 0.00 C ATOM 57 H LEU A 5 -9.404 -32.856 -1.892 1.00 0.00 H ATOM 58 HA LEU A 5 -8.828 -34.192 -4.468 1.00 0.00 H ATOM 59 HB2 LEU A 5 -11.116 -33.016 -4.224 1.00 0.00 H ATOM 60 HB3 LEU A 5 -10.190 -31.515 -4.269 1.00 0.00 H ATOM 61 HG LEU A 5 -9.070 -32.684 -6.382 1.00 0.00 H ATOM 62 HD11 LEU A 5 -10.537 -34.749 -5.915 1.00 0.00 H ATOM 63 HD12 LEU A 5 -10.515 -34.145 -7.572 1.00 0.00 H ATOM 64 HD13 LEU A 5 -11.882 -33.780 -6.520 1.00 0.00 H ATOM 65 HD21 LEU A 5 -10.908 -31.597 -7.775 1.00 0.00 H ATOM 66 HD22 LEU A 5 -10.171 -30.558 -6.555 1.00 0.00 H ATOM 67 HD23 LEU A 5 -11.752 -31.282 -6.259 1.00 0.00 H ATOM 68 N LEU A 6 -6.835 -32.571 -3.105 1.00 0.00 N ATOM 69 CA LEU A 6 -5.604 -31.789 -3.107 1.00 0.00 C ATOM 70 C LEU A 6 -4.545 -32.455 -2.233 1.00 0.00 C ATOM 71 O LEU A 6 -3.736 -31.737 -1.669 1.00 0.00 O ATOM 72 CB LEU A 6 -5.882 -30.377 -2.589 1.00 0.00 C ATOM 73 CG LEU A 6 -6.372 -30.450 -1.142 1.00 0.00 C ATOM 74 CD1 LEU A 6 -6.477 -29.037 -0.565 1.00 0.00 C ATOM 75 CD2 LEU A 6 -7.748 -31.119 -1.104 1.00 0.00 C ATOM 76 H LEU A 6 -6.978 -33.242 -2.405 1.00 0.00 H ATOM 77 HA LEU A 6 -5.232 -31.722 -4.118 1.00 0.00 H ATOM 78 HB2 LEU A 6 -4.974 -29.792 -2.633 1.00 0.00 H ATOM 79 HB3 LEU A 6 -6.641 -29.912 -3.200 1.00 0.00 H ATOM 80 HG LEU A 6 -5.672 -31.028 -0.554 1.00 0.00 H ATOM 81 HD11 LEU A 6 -5.486 -28.628 -0.434 1.00 0.00 H ATOM 82 HD12 LEU A 6 -6.980 -29.076 0.390 1.00 0.00 H ATOM 83 HD13 LEU A 6 -7.038 -28.413 -1.243 1.00 0.00 H ATOM 84 HD21 LEU A 6 -8.287 -30.883 -2.009 1.00 0.00 H ATOM 85 HD22 LEU A 6 -8.300 -30.757 -0.250 1.00 0.00 H ATOM 86 HD23 LEU A 6 -7.625 -32.190 -1.026 1.00 0.00 H TER 87 LEU A 6 ENDMDL MODEL 9 HETATM 1 C ACE A 1 -1.101 -36.907 -0.846 1.00 0.00 C HETATM 2 O ACE A 1 -0.466 -35.865 -1.013 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.385 -38.247 -0.716 1.00 0.00 C HETATM 4 H1 ACE A 1 -0.613 -38.686 0.244 1.00 0.00 H HETATM 5 H2 ACE A 1 0.681 -38.094 -0.797 1.00 0.00 H HETATM 6 H3 ACE A 1 -0.715 -38.909 -1.503 1.00 0.00 H ATOM 7 N CYS A 2 -2.428 -36.941 -0.768 1.00 0.00 N ATOM 8 CA CYS A 2 -3.221 -35.722 -0.878 1.00 0.00 C ATOM 9 C CYS A 2 -4.684 -36.019 -0.529 1.00 0.00 C ATOM 10 O CYS A 2 -4.971 -36.710 0.448 1.00 0.00 O ATOM 11 CB CYS A 2 -3.082 -35.134 -2.283 1.00 0.00 C ATOM 12 SG CYS A 2 -3.145 -33.328 -2.189 1.00 0.00 S ATOM 13 H CYS A 2 -2.880 -37.800 -0.633 1.00 0.00 H ATOM 14 HA CYS A 2 -2.858 -35.001 -0.161 1.00 0.00 H ATOM 15 HB2 CYS A 2 -2.138 -35.439 -2.709 1.00 0.00 H ATOM 16 HB3 CYS A 2 -3.890 -35.491 -2.904 1.00 0.00 H ATOM 17 N ASP A 3 -5.600 -35.485 -1.331 1.00 0.00 N ATOM 18 CA ASP A 3 -7.023 -35.690 -1.092 1.00 0.00 C ATOM 19 C ASP A 3 -7.407 -35.218 0.307 1.00 0.00 C ATOM 20 O ASP A 3 -6.598 -35.273 1.233 1.00 0.00 O ATOM 21 CB ASP A 3 -7.370 -37.173 -1.245 1.00 0.00 C ATOM 22 CG ASP A 3 -7.552 -37.516 -2.720 1.00 0.00 C ATOM 23 OD1 ASP A 3 -7.354 -36.636 -3.541 1.00 0.00 O ATOM 24 OD2 ASP A 3 -7.885 -38.654 -3.006 1.00 0.00 O ATOM 25 H ASP A 3 -5.313 -34.944 -2.096 1.00 0.00 H ATOM 26 HA ASP A 3 -7.587 -35.124 -1.820 1.00 0.00 H ATOM 27 HB2 ASP A 3 -6.572 -37.772 -0.833 1.00 0.00 H ATOM 28 HB3 ASP A 3 -8.287 -37.383 -0.715 1.00 0.00 H ATOM 29 N PHE A 4 -8.643 -34.754 0.452 1.00 0.00 N ATOM 30 CA PHE A 4 -9.567 -34.704 -0.676 1.00 0.00 C ATOM 31 C PHE A 4 -9.247 -33.516 -1.578 1.00 0.00 C ATOM 32 O PHE A 4 -8.621 -32.548 -1.147 1.00 0.00 O ATOM 33 CB PHE A 4 -11.005 -34.589 -0.168 1.00 0.00 C ATOM 34 CG PHE A 4 -11.945 -35.215 -1.171 1.00 0.00 C ATOM 35 CD1 PHE A 4 -11.825 -36.574 -1.489 1.00 0.00 C ATOM 36 CD2 PHE A 4 -12.936 -34.438 -1.781 1.00 0.00 C ATOM 37 CE1 PHE A 4 -12.697 -37.154 -2.419 1.00 0.00 C ATOM 38 CE2 PHE A 4 -13.807 -35.018 -2.711 1.00 0.00 C ATOM 39 CZ PHE A 4 -13.687 -36.376 -3.030 1.00 0.00 C ATOM 40 H PHE A 4 -8.940 -34.441 1.331 1.00 0.00 H ATOM 41 HA PHE A 4 -9.471 -35.614 -1.248 1.00 0.00 H ATOM 42 HB2 PHE A 4 -11.094 -35.102 0.779 1.00 0.00 H ATOM 43 HB3 PHE A 4 -11.260 -33.549 -0.039 1.00 0.00 H ATOM 44 HD1 PHE A 4 -11.061 -37.174 -1.017 1.00 0.00 H ATOM 45 HD2 PHE A 4 -13.028 -33.390 -1.536 1.00 0.00 H ATOM 46 HE1 PHE A 4 -12.604 -38.202 -2.664 1.00 0.00 H ATOM 47 HE2 PHE A 4 -14.571 -34.419 -3.183 1.00 0.00 H ATOM 48 HZ PHE A 4 -14.360 -36.824 -3.747 1.00 0.00 H ATOM 49 N LEU A 5 -9.682 -33.598 -2.831 1.00 0.00 N ATOM 50 CA LEU A 5 -9.422 -32.530 -3.790 1.00 0.00 C ATOM 51 C LEU A 5 -7.936 -32.462 -4.125 1.00 0.00 C ATOM 52 O LEU A 5 -7.559 -32.192 -5.266 1.00 0.00 O ATOM 53 CB LEU A 5 -9.880 -31.189 -3.214 1.00 0.00 C ATOM 54 CG LEU A 5 -11.278 -31.341 -2.613 1.00 0.00 C ATOM 55 CD1 LEU A 5 -11.790 -29.974 -2.156 1.00 0.00 C ATOM 56 CD2 LEU A 5 -12.227 -31.914 -3.669 1.00 0.00 C ATOM 57 H LEU A 5 -10.186 -34.390 -3.116 1.00 0.00 H ATOM 58 HA LEU A 5 -9.977 -32.729 -4.695 1.00 0.00 H ATOM 59 HB2 LEU A 5 -9.189 -30.872 -2.447 1.00 0.00 H ATOM 60 HB3 LEU A 5 -9.909 -30.450 -4.002 1.00 0.00 H ATOM 61 HG LEU A 5 -11.234 -32.011 -1.765 1.00 0.00 H ATOM 62 HD11 LEU A 5 -12.755 -30.091 -1.684 1.00 0.00 H ATOM 63 HD12 LEU A 5 -11.884 -29.321 -3.011 1.00 0.00 H ATOM 64 HD13 LEU A 5 -11.093 -29.546 -1.451 1.00 0.00 H ATOM 65 HD21 LEU A 5 -13.249 -31.723 -3.376 1.00 0.00 H ATOM 66 HD22 LEU A 5 -12.070 -32.979 -3.754 1.00 0.00 H ATOM 67 HD23 LEU A 5 -12.031 -31.443 -4.621 1.00 0.00 H ATOM 68 N LEU A 6 -7.097 -32.706 -3.125 1.00 0.00 N ATOM 69 CA LEU A 6 -5.653 -32.665 -3.324 1.00 0.00 C ATOM 70 C LEU A 6 -4.922 -33.024 -2.034 1.00 0.00 C ATOM 71 O LEU A 6 -5.396 -32.632 -0.981 1.00 0.00 O ATOM 72 CB LEU A 6 -5.228 -31.267 -3.781 1.00 0.00 C ATOM 73 CG LEU A 6 -5.598 -30.244 -2.705 1.00 0.00 C ATOM 74 CD1 LEU A 6 -4.348 -29.864 -1.910 1.00 0.00 C ATOM 75 CD2 LEU A 6 -6.178 -28.994 -3.370 1.00 0.00 C ATOM 76 H LEU A 6 -7.454 -32.919 -2.237 1.00 0.00 H ATOM 77 HA LEU A 6 -5.383 -33.377 -4.090 1.00 0.00 H ATOM 78 HB2 LEU A 6 -4.161 -31.250 -3.943 1.00 0.00 H ATOM 79 HB3 LEU A 6 -5.737 -31.019 -4.700 1.00 0.00 H ATOM 80 HG LEU A 6 -6.333 -30.673 -2.038 1.00 0.00 H ATOM 81 HD11 LEU A 6 -3.694 -29.270 -2.530 1.00 0.00 H ATOM 82 HD12 LEU A 6 -3.834 -30.761 -1.598 1.00 0.00 H ATOM 83 HD13 LEU A 6 -4.636 -29.294 -1.040 1.00 0.00 H ATOM 84 HD21 LEU A 6 -7.136 -29.230 -3.808 1.00 0.00 H ATOM 85 HD22 LEU A 6 -5.504 -28.652 -4.142 1.00 0.00 H ATOM 86 HD23 LEU A 6 -6.303 -28.217 -2.630 1.00 0.00 H TER 87 LEU A 6 ENDMDL MODEL 10 HETATM 1 C ACE A 1 -1.193 -36.637 -0.647 1.00 0.00 C HETATM 2 O ACE A 1 -0.640 -35.596 -1.001 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.387 -37.785 -0.048 1.00 0.00 C HETATM 4 H1 ACE A 1 -0.708 -37.961 0.968 1.00 0.00 H HETATM 5 H2 ACE A 1 0.663 -37.529 -0.054 1.00 0.00 H HETATM 6 H3 ACE A 1 -0.542 -38.679 -0.635 1.00 0.00 H ATOM 7 N CYS A 2 -2.502 -36.835 -0.756 1.00 0.00 N ATOM 8 CA CYS A 2 -3.376 -35.809 -1.313 1.00 0.00 C ATOM 9 C CYS A 2 -4.838 -36.225 -1.207 1.00 0.00 C ATOM 10 O CYS A 2 -5.254 -37.245 -1.756 1.00 0.00 O ATOM 11 CB CYS A 2 -3.013 -35.553 -2.777 1.00 0.00 C ATOM 12 SG CYS A 2 -4.399 -34.737 -3.608 1.00 0.00 S ATOM 13 H CYS A 2 -2.888 -37.685 -0.456 1.00 0.00 H ATOM 14 HA CYS A 2 -3.242 -34.894 -0.756 1.00 0.00 H ATOM 15 HB2 CYS A 2 -2.140 -34.920 -2.826 1.00 0.00 H ATOM 16 HB3 CYS A 2 -2.805 -36.493 -3.265 1.00 0.00 H ATOM 17 N ASP A 3 -5.622 -35.407 -0.512 1.00 0.00 N ATOM 18 CA ASP A 3 -7.044 -35.681 -0.351 1.00 0.00 C ATOM 19 C ASP A 3 -7.724 -34.550 0.415 1.00 0.00 C ATOM 20 O ASP A 3 -7.085 -33.842 1.192 1.00 0.00 O ATOM 21 CB ASP A 3 -7.241 -36.998 0.402 1.00 0.00 C ATOM 22 CG ASP A 3 -7.345 -38.154 -0.588 1.00 0.00 C ATOM 23 OD1 ASP A 3 -8.021 -37.990 -1.590 1.00 0.00 O ATOM 24 OD2 ASP A 3 -6.746 -39.185 -0.331 1.00 0.00 O ATOM 25 H ASP A 3 -5.236 -34.605 -0.101 1.00 0.00 H ATOM 26 HA ASP A 3 -7.498 -35.766 -1.326 1.00 0.00 H ATOM 27 HB2 ASP A 3 -6.399 -37.164 1.059 1.00 0.00 H ATOM 28 HB3 ASP A 3 -8.146 -36.946 0.986 1.00 0.00 H ATOM 29 N PHE A 4 -9.024 -34.387 0.189 1.00 0.00 N ATOM 30 CA PHE A 4 -9.741 -35.252 -0.741 1.00 0.00 C ATOM 31 C PHE A 4 -9.682 -34.685 -2.155 1.00 0.00 C ATOM 32 O PHE A 4 -10.006 -35.372 -3.124 1.00 0.00 O ATOM 33 CB PHE A 4 -11.202 -35.389 -0.305 1.00 0.00 C ATOM 34 CG PHE A 4 -11.789 -36.646 -0.901 1.00 0.00 C ATOM 35 CD1 PHE A 4 -11.704 -37.857 -0.203 1.00 0.00 C ATOM 36 CD2 PHE A 4 -12.419 -36.601 -2.150 1.00 0.00 C ATOM 37 CE1 PHE A 4 -12.249 -39.022 -0.755 1.00 0.00 C ATOM 38 CE2 PHE A 4 -12.963 -37.766 -2.702 1.00 0.00 C ATOM 39 CZ PHE A 4 -12.879 -38.978 -2.004 1.00 0.00 C ATOM 40 H PHE A 4 -9.508 -33.673 0.654 1.00 0.00 H ATOM 41 HA PHE A 4 -9.283 -36.229 -0.735 1.00 0.00 H ATOM 42 HB2 PHE A 4 -11.252 -35.443 0.773 1.00 0.00 H ATOM 43 HB3 PHE A 4 -11.763 -34.533 -0.649 1.00 0.00 H ATOM 44 HD1 PHE A 4 -11.218 -37.892 0.761 1.00 0.00 H ATOM 45 HD2 PHE A 4 -12.485 -35.666 -2.687 1.00 0.00 H ATOM 46 HE1 PHE A 4 -12.183 -39.956 -0.217 1.00 0.00 H ATOM 47 HE2 PHE A 4 -13.449 -37.731 -3.665 1.00 0.00 H ATOM 48 HZ PHE A 4 -13.299 -39.877 -2.431 1.00 0.00 H ATOM 49 N LEU A 5 -9.267 -33.428 -2.266 1.00 0.00 N ATOM 50 CA LEU A 5 -9.194 -32.769 -3.566 1.00 0.00 C ATOM 51 C LEU A 5 -7.847 -32.076 -3.740 1.00 0.00 C ATOM 52 O LEU A 5 -7.761 -31.009 -4.349 1.00 0.00 O ATOM 53 CB LEU A 5 -10.319 -31.742 -3.696 1.00 0.00 C ATOM 54 CG LEU A 5 -11.666 -32.426 -3.449 1.00 0.00 C ATOM 55 CD1 LEU A 5 -12.755 -31.364 -3.287 1.00 0.00 C ATOM 56 CD2 LEU A 5 -12.006 -33.325 -4.641 1.00 0.00 C ATOM 57 H LEU A 5 -9.006 -32.933 -1.461 1.00 0.00 H ATOM 58 HA LEU A 5 -9.308 -33.512 -4.342 1.00 0.00 H ATOM 59 HB2 LEU A 5 -10.175 -30.957 -2.968 1.00 0.00 H ATOM 60 HB3 LEU A 5 -10.309 -31.319 -4.690 1.00 0.00 H ATOM 61 HG LEU A 5 -11.607 -33.022 -2.551 1.00 0.00 H ATOM 62 HD11 LEU A 5 -12.624 -30.855 -2.344 1.00 0.00 H ATOM 63 HD12 LEU A 5 -13.726 -31.839 -3.308 1.00 0.00 H ATOM 64 HD13 LEU A 5 -12.687 -30.650 -4.094 1.00 0.00 H ATOM 65 HD21 LEU A 5 -11.717 -32.832 -5.558 1.00 0.00 H ATOM 66 HD22 LEU A 5 -13.067 -33.518 -4.654 1.00 0.00 H ATOM 67 HD23 LEU A 5 -11.471 -34.259 -4.550 1.00 0.00 H ATOM 68 N LEU A 6 -6.797 -32.688 -3.201 1.00 0.00 N ATOM 69 CA LEU A 6 -5.456 -32.127 -3.317 1.00 0.00 C ATOM 70 C LEU A 6 -4.415 -33.117 -2.802 1.00 0.00 C ATOM 71 O LEU A 6 -3.404 -32.669 -2.288 1.00 0.00 O ATOM 72 CB LEU A 6 -5.364 -30.825 -2.518 1.00 0.00 C ATOM 73 CG LEU A 6 -6.170 -30.960 -1.226 1.00 0.00 C ATOM 74 CD1 LEU A 6 -5.592 -32.095 -0.378 1.00 0.00 C ATOM 75 CD2 LEU A 6 -6.095 -29.649 -0.440 1.00 0.00 C ATOM 76 H LEU A 6 -6.927 -33.530 -2.718 1.00 0.00 H ATOM 77 HA LEU A 6 -5.254 -31.914 -4.355 1.00 0.00 H ATOM 78 HB2 LEU A 6 -4.329 -30.623 -2.279 1.00 0.00 H ATOM 79 HB3 LEU A 6 -5.763 -30.013 -3.106 1.00 0.00 H ATOM 80 HG LEU A 6 -7.200 -31.180 -1.467 1.00 0.00 H ATOM 81 HD11 LEU A 6 -5.913 -31.979 0.646 1.00 0.00 H ATOM 82 HD12 LEU A 6 -4.514 -32.065 -0.424 1.00 0.00 H ATOM 83 HD13 LEU A 6 -5.942 -33.043 -0.760 1.00 0.00 H ATOM 84 HD21 LEU A 6 -6.670 -29.741 0.469 1.00 0.00 H ATOM 85 HD22 LEU A 6 -6.495 -28.846 -1.041 1.00 0.00 H ATOM 86 HD23 LEU A 6 -5.064 -29.436 -0.194 1.00 0.00 H TER 87 LEU A 6 ENDMDL CONECT 1 2 3 7 CONECT 2 1 CONECT 3 1 4 5 6 CONECT 4 3 CONECT 5 3 CONECT 6 3 CONECT 7 1 CONECT 12 70 CONECT 70 12 MASTER 87 0 1 0 0 0 0 6 44 1 9 1 END