HEADER UNKNOWN FUNCTION 03-AUG-13 SMS21042 TITLE TAIP-III_D2A COMPND MOL_ID: 1; COMPND 2 MOLECULE: TAIP-III_D2A; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS TRUNCATED AUTOINDUCING PEPTIDE D2A, 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 SMS21042. 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_D2A, 70% H2O/ 30% REMARK 210 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 ALA A 3 71.32 -153.82 REMARK 500 1 LEU A 5 -52.90 82.19 REMARK 500 2 ALA A 3 71.14 -154.78 REMARK 500 2 LEU A 5 -52.97 83.68 REMARK 500 3 ALA A 3 71.32 -154.43 REMARK 500 3 LEU A 5 -53.68 78.93 REMARK 500 4 LEU A 5 -58.44 84.35 REMARK 500 5 LEU A 5 -51.30 82.86 REMARK 500 6 ALA A 3 71.82 -152.82 REMARK 500 6 LEU A 5 -36.00 77.12 REMARK 500 7 ALA A 3 67.01 -158.56 REMARK 500 7 LEU A 5 -53.39 81.11 REMARK 500 8 LEU A 5 -57.35 83.95 REMARK 500 9 ALA A 3 71.40 -153.14 REMARK 500 9 LEU A 5 -32.48 80.85 REMARK 500 10 ALA A 3 66.40 -159.66 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: SMS21042 RELATED DB: BMRB DBREF A 1 6 BMRB SMS21042 SMS21042 1 6 SEQRES 1 A 6 ACE CYS ALA 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 ALA A 3 PHE A 4 1 0.12 CISPEP 2 ALA A 3 PHE A 4 2 0.10 CISPEP 3 ALA A 3 PHE A 4 3 0.11 CISPEP 4 ALA A 3 PHE A 4 4 0.10 CISPEP 5 ALA A 3 PHE A 4 5 0.13 CISPEP 6 ALA A 3 PHE A 4 6 0.12 CISPEP 7 ALA A 3 PHE A 4 7 0.08 CISPEP 8 ALA A 3 PHE A 4 8 0.10 CISPEP 9 ALA A 3 PHE A 4 9 0.26 CISPEP 10 ALA A 3 PHE A 4 10 0.03 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 -14.965 -12.716 18.389 1.00 0.00 C HETATM 2 O ACE A 1 -16.094 -12.494 18.825 1.00 0.00 O HETATM 3 CH3 ACE A 1 -14.405 -11.909 17.223 1.00 0.00 C HETATM 4 H1 ACE A 1 -15.218 -11.534 16.621 1.00 0.00 H HETATM 5 H2 ACE A 1 -13.772 -12.542 16.619 1.00 0.00 H HETATM 6 H3 ACE A 1 -13.827 -11.080 17.604 1.00 0.00 H ATOM 7 N CYS A 2 -14.167 -13.654 18.891 1.00 0.00 N ATOM 8 CA CYS A 2 -14.595 -14.489 20.007 1.00 0.00 C ATOM 9 C CYS A 2 -13.433 -15.354 20.502 1.00 0.00 C ATOM 10 O CYS A 2 -12.426 -15.519 19.813 1.00 0.00 O ATOM 11 CB CYS A 2 -15.769 -15.371 19.580 1.00 0.00 C ATOM 12 SG CYS A 2 -16.743 -15.826 21.036 1.00 0.00 S ATOM 13 H CYS A 2 -13.277 -13.787 18.503 1.00 0.00 H ATOM 14 HA CYS A 2 -14.914 -13.853 20.819 1.00 0.00 H ATOM 15 HB2 CYS A 2 -16.392 -14.829 18.885 1.00 0.00 H ATOM 16 HB3 CYS A 2 -15.393 -16.266 19.104 1.00 0.00 H ATOM 17 N ALA A 3 -13.588 -15.905 21.702 1.00 0.00 N ATOM 18 CA ALA A 3 -12.552 -16.752 22.281 1.00 0.00 C ATOM 19 C ALA A 3 -13.161 -17.740 23.271 1.00 0.00 C ATOM 20 O ALA A 3 -12.977 -17.613 24.482 1.00 0.00 O ATOM 21 CB ALA A 3 -11.510 -15.890 22.994 1.00 0.00 C ATOM 22 H ALA A 3 -14.412 -15.738 22.205 1.00 0.00 H ATOM 23 HA ALA A 3 -12.067 -17.303 21.490 1.00 0.00 H ATOM 24 HB1 ALA A 3 -10.876 -15.413 22.261 1.00 0.00 H ATOM 25 HB2 ALA A 3 -10.908 -16.511 23.641 1.00 0.00 H ATOM 26 HB3 ALA A 3 -12.009 -15.135 23.584 1.00 0.00 H ATOM 27 N PHE A 4 -13.887 -18.724 22.749 1.00 0.00 N ATOM 28 CA PHE A 4 -14.076 -18.836 21.307 1.00 0.00 C ATOM 29 C PHE A 4 -15.454 -19.407 20.990 1.00 0.00 C ATOM 30 O PHE A 4 -16.247 -19.678 21.893 1.00 0.00 O ATOM 31 CB PHE A 4 -12.996 -19.740 20.708 1.00 0.00 C ATOM 32 CG PHE A 4 -11.931 -20.007 21.743 1.00 0.00 C ATOM 33 CD1 PHE A 4 -12.227 -20.784 22.869 1.00 0.00 C ATOM 34 CD2 PHE A 4 -10.646 -19.476 21.576 1.00 0.00 C ATOM 35 CE1 PHE A 4 -11.238 -21.030 23.830 1.00 0.00 C ATOM 36 CE2 PHE A 4 -9.657 -19.724 22.537 1.00 0.00 C ATOM 37 CZ PHE A 4 -9.953 -20.500 23.663 1.00 0.00 C ATOM 38 H PHE A 4 -14.300 -19.384 23.342 1.00 0.00 H ATOM 39 HA PHE A 4 -13.992 -17.855 20.864 1.00 0.00 H ATOM 40 HB2 PHE A 4 -13.442 -20.676 20.400 1.00 0.00 H ATOM 41 HB3 PHE A 4 -12.553 -19.253 19.852 1.00 0.00 H ATOM 42 HD1 PHE A 4 -13.218 -21.192 22.998 1.00 0.00 H ATOM 43 HD2 PHE A 4 -10.417 -18.877 20.708 1.00 0.00 H ATOM 44 HE1 PHE A 4 -11.466 -21.629 24.698 1.00 0.00 H ATOM 45 HE2 PHE A 4 -8.666 -19.314 22.408 1.00 0.00 H ATOM 46 HZ PHE A 4 -9.190 -20.691 24.403 1.00 0.00 H ATOM 47 N LEU A 5 -15.733 -19.587 19.704 1.00 0.00 N ATOM 48 CA LEU A 5 -17.026 -20.113 19.279 1.00 0.00 C ATOM 49 C LEU A 5 -18.068 -19.001 19.235 1.00 0.00 C ATOM 50 O LEU A 5 -18.738 -18.805 18.221 1.00 0.00 O ATOM 51 CB LEU A 5 -17.486 -21.209 20.243 1.00 0.00 C ATOM 52 CG LEU A 5 -18.297 -22.255 19.477 1.00 0.00 C ATOM 53 CD1 LEU A 5 -18.347 -23.554 20.283 1.00 0.00 C ATOM 54 CD2 LEU A 5 -19.721 -21.736 19.261 1.00 0.00 C ATOM 55 H LEU A 5 -15.060 -19.364 19.029 1.00 0.00 H ATOM 56 HA LEU A 5 -16.924 -20.537 18.293 1.00 0.00 H ATOM 57 HB2 LEU A 5 -16.623 -21.678 20.692 1.00 0.00 H ATOM 58 HB3 LEU A 5 -18.103 -20.773 21.015 1.00 0.00 H ATOM 59 HG LEU A 5 -17.831 -22.442 18.521 1.00 0.00 H ATOM 60 HD11 LEU A 5 -17.380 -24.035 20.249 1.00 0.00 H ATOM 61 HD12 LEU A 5 -19.091 -24.212 19.860 1.00 0.00 H ATOM 62 HD13 LEU A 5 -18.604 -23.333 21.309 1.00 0.00 H ATOM 63 HD21 LEU A 5 -20.149 -21.453 20.210 1.00 0.00 H ATOM 64 HD22 LEU A 5 -20.323 -22.512 18.812 1.00 0.00 H ATOM 65 HD23 LEU A 5 -19.696 -20.877 18.606 1.00 0.00 H ATOM 66 N LEU A 6 -18.200 -18.275 20.340 1.00 0.00 N ATOM 67 CA LEU A 6 -19.153 -17.173 20.411 1.00 0.00 C ATOM 68 C LEU A 6 -18.426 -15.833 20.371 1.00 0.00 C ATOM 69 O LEU A 6 -18.761 -15.024 19.521 1.00 0.00 O ATOM 70 CB LEU A 6 -19.973 -17.274 21.699 1.00 0.00 C ATOM 71 CG LEU A 6 -20.353 -18.734 21.950 1.00 0.00 C ATOM 72 CD1 LEU A 6 -19.350 -19.365 22.916 1.00 0.00 C ATOM 73 CD2 LEU A 6 -21.755 -18.797 22.559 1.00 0.00 C ATOM 74 H LEU A 6 -17.646 -18.485 21.122 1.00 0.00 H ATOM 75 HA LEU A 6 -19.822 -17.235 19.566 1.00 0.00 H ATOM 76 HB2 LEU A 6 -19.387 -16.906 22.528 1.00 0.00 H ATOM 77 HB3 LEU A 6 -20.870 -16.681 21.601 1.00 0.00 H ATOM 78 HG LEU A 6 -20.341 -19.275 21.014 1.00 0.00 H ATOM 79 HD11 LEU A 6 -19.449 -20.440 22.887 1.00 0.00 H ATOM 80 HD12 LEU A 6 -19.544 -19.012 23.918 1.00 0.00 H ATOM 81 HD13 LEU A 6 -18.347 -19.088 22.626 1.00 0.00 H ATOM 82 HD21 LEU A 6 -21.817 -18.109 23.391 1.00 0.00 H ATOM 83 HD22 LEU A 6 -21.953 -19.799 22.907 1.00 0.00 H ATOM 84 HD23 LEU A 6 -22.486 -18.524 21.812 1.00 0.00 H TER 85 LEU A 6 ENDMDL MODEL 2 HETATM 1 C ACE A 1 -14.051 -14.318 17.624 1.00 0.00 C HETATM 2 O ACE A 1 -14.243 -15.517 17.425 1.00 0.00 O HETATM 3 CH3 ACE A 1 -13.624 -13.396 16.486 1.00 0.00 C HETATM 4 H1 ACE A 1 -14.140 -12.451 16.575 1.00 0.00 H HETATM 5 H2 ACE A 1 -13.872 -13.855 15.540 1.00 0.00 H HETATM 6 H3 ACE A 1 -12.557 -13.232 16.538 1.00 0.00 H ATOM 7 N CYS A 2 -14.198 -13.749 18.816 1.00 0.00 N ATOM 8 CA CYS A 2 -14.605 -14.529 19.978 1.00 0.00 C ATOM 9 C CYS A 2 -13.435 -15.362 20.506 1.00 0.00 C ATOM 10 O CYS A 2 -12.402 -15.501 19.852 1.00 0.00 O ATOM 11 CB CYS A 2 -15.775 -15.443 19.612 1.00 0.00 C ATOM 12 SG CYS A 2 -16.771 -15.769 21.088 1.00 0.00 S ATOM 13 H CYS A 2 -14.031 -12.789 18.915 1.00 0.00 H ATOM 14 HA CYS A 2 -14.920 -13.855 20.760 1.00 0.00 H ATOM 15 HB2 CYS A 2 -16.388 -14.960 18.864 1.00 0.00 H ATOM 16 HB3 CYS A 2 -15.397 -16.375 19.219 1.00 0.00 H ATOM 17 N ALA A 3 -13.617 -15.921 21.698 1.00 0.00 N ATOM 18 CA ALA A 3 -12.581 -16.744 22.311 1.00 0.00 C ATOM 19 C ALA A 3 -13.196 -17.734 23.294 1.00 0.00 C ATOM 20 O ALA A 3 -13.042 -17.596 24.508 1.00 0.00 O ATOM 21 CB ALA A 3 -11.572 -15.857 23.041 1.00 0.00 C ATOM 22 H ALA A 3 -14.461 -15.775 22.174 1.00 0.00 H ATOM 23 HA ALA A 3 -12.066 -17.293 21.537 1.00 0.00 H ATOM 24 HB1 ALA A 3 -11.010 -15.282 22.319 1.00 0.00 H ATOM 25 HB2 ALA A 3 -10.896 -16.476 23.613 1.00 0.00 H ATOM 26 HB3 ALA A 3 -12.096 -15.187 23.706 1.00 0.00 H ATOM 27 N PHE A 4 -13.893 -18.733 22.763 1.00 0.00 N ATOM 28 CA PHE A 4 -14.048 -18.860 21.319 1.00 0.00 C ATOM 29 C PHE A 4 -15.422 -19.427 20.975 1.00 0.00 C ATOM 30 O PHE A 4 -16.207 -19.761 21.863 1.00 0.00 O ATOM 31 CB PHE A 4 -12.961 -19.777 20.756 1.00 0.00 C ATOM 32 CG PHE A 4 -12.346 -20.578 21.878 1.00 0.00 C ATOM 33 CD1 PHE A 4 -11.238 -20.075 22.572 1.00 0.00 C ATOM 34 CD2 PHE A 4 -12.883 -21.823 22.226 1.00 0.00 C ATOM 35 CE1 PHE A 4 -10.668 -20.817 23.612 1.00 0.00 C ATOM 36 CE2 PHE A 4 -12.312 -22.566 23.266 1.00 0.00 C ATOM 37 CZ PHE A 4 -11.205 -22.063 23.959 1.00 0.00 C ATOM 38 H PHE A 4 -14.311 -19.397 23.352 1.00 0.00 H ATOM 39 HA PHE A 4 -13.948 -17.884 20.869 1.00 0.00 H ATOM 40 HB2 PHE A 4 -13.396 -20.449 20.030 1.00 0.00 H ATOM 41 HB3 PHE A 4 -12.197 -19.180 20.280 1.00 0.00 H ATOM 42 HD1 PHE A 4 -10.824 -19.114 22.304 1.00 0.00 H ATOM 43 HD2 PHE A 4 -13.737 -22.211 21.690 1.00 0.00 H ATOM 44 HE1 PHE A 4 -9.814 -20.430 24.148 1.00 0.00 H ATOM 45 HE2 PHE A 4 -12.727 -23.526 23.534 1.00 0.00 H ATOM 46 HZ PHE A 4 -10.765 -22.636 24.763 1.00 0.00 H ATOM 47 N LEU A 5 -15.706 -19.530 19.681 1.00 0.00 N ATOM 48 CA LEU A 5 -16.994 -20.048 19.231 1.00 0.00 C ATOM 49 C LEU A 5 -18.044 -18.942 19.228 1.00 0.00 C ATOM 50 O LEU A 5 -18.711 -18.709 18.219 1.00 0.00 O ATOM 51 CB LEU A 5 -17.449 -21.184 20.149 1.00 0.00 C ATOM 52 CG LEU A 5 -18.271 -22.192 19.343 1.00 0.00 C ATOM 53 CD1 LEU A 5 -18.328 -23.522 20.097 1.00 0.00 C ATOM 54 CD2 LEU A 5 -19.691 -21.655 19.153 1.00 0.00 C ATOM 55 H LEU A 5 -15.039 -19.255 19.018 1.00 0.00 H ATOM 56 HA LEU A 5 -16.886 -20.433 18.228 1.00 0.00 H ATOM 57 HB2 LEU A 5 -16.584 -21.677 20.568 1.00 0.00 H ATOM 58 HB3 LEU A 5 -18.057 -20.782 20.945 1.00 0.00 H ATOM 59 HG LEU A 5 -17.808 -22.344 18.379 1.00 0.00 H ATOM 60 HD11 LEU A 5 -19.043 -24.176 19.620 1.00 0.00 H ATOM 61 HD12 LEU A 5 -18.627 -23.345 21.119 1.00 0.00 H ATOM 62 HD13 LEU A 5 -17.352 -23.986 20.082 1.00 0.00 H ATOM 63 HD21 LEU A 5 -20.101 -21.372 20.112 1.00 0.00 H ATOM 64 HD22 LEU A 5 -20.309 -22.421 18.708 1.00 0.00 H ATOM 65 HD23 LEU A 5 -19.665 -20.791 18.505 1.00 0.00 H ATOM 66 N LEU A 6 -18.185 -18.263 20.361 1.00 0.00 N ATOM 67 CA LEU A 6 -19.151 -17.175 20.474 1.00 0.00 C ATOM 68 C LEU A 6 -18.446 -15.824 20.404 1.00 0.00 C ATOM 69 O LEU A 6 -18.784 -15.047 19.526 1.00 0.00 O ATOM 70 CB LEU A 6 -19.912 -17.287 21.796 1.00 0.00 C ATOM 71 CG LEU A 6 -20.302 -18.746 22.038 1.00 0.00 C ATOM 72 CD1 LEU A 6 -19.261 -19.410 22.943 1.00 0.00 C ATOM 73 CD2 LEU A 6 -21.673 -18.801 22.715 1.00 0.00 C ATOM 74 H LEU A 6 -17.631 -18.497 21.135 1.00 0.00 H ATOM 75 HA LEU A 6 -19.855 -17.247 19.659 1.00 0.00 H ATOM 76 HB2 LEU A 6 -19.283 -16.943 22.604 1.00 0.00 H ATOM 77 HB3 LEU A 6 -20.804 -16.682 21.749 1.00 0.00 H ATOM 78 HG LEU A 6 -20.343 -19.270 21.094 1.00 0.00 H ATOM 79 HD11 LEU A 6 -18.272 -19.112 22.630 1.00 0.00 H ATOM 80 HD12 LEU A 6 -19.354 -20.484 22.870 1.00 0.00 H ATOM 81 HD13 LEU A 6 -19.424 -19.102 23.965 1.00 0.00 H ATOM 82 HD21 LEU A 6 -21.857 -19.803 23.075 1.00 0.00 H ATOM 83 HD22 LEU A 6 -22.437 -18.528 22.002 1.00 0.00 H ATOM 84 HD23 LEU A 6 -21.692 -18.111 23.545 1.00 0.00 H TER 85 LEU A 6 ENDMDL MODEL 3 HETATM 1 C ACE A 1 -14.978 -13.123 17.996 1.00 0.00 C HETATM 2 O ACE A 1 -16.094 -12.803 18.405 1.00 0.00 O HETATM 3 CH3 ACE A 1 -14.424 -12.540 16.699 1.00 0.00 C HETATM 4 H1 ACE A 1 -13.354 -12.429 16.783 1.00 0.00 H HETATM 5 H2 ACE A 1 -14.874 -11.575 16.518 1.00 0.00 H HETATM 6 H3 ACE A 1 -14.654 -13.204 15.880 1.00 0.00 H ATOM 7 N CYS A 2 -14.190 -13.980 18.637 1.00 0.00 N ATOM 8 CA CYS A 2 -14.613 -14.603 19.886 1.00 0.00 C ATOM 9 C CYS A 2 -13.460 -15.401 20.500 1.00 0.00 C ATOM 10 O CYS A 2 -12.389 -15.526 19.906 1.00 0.00 O ATOM 11 CB CYS A 2 -15.816 -15.512 19.637 1.00 0.00 C ATOM 12 SG CYS A 2 -16.790 -15.657 21.156 1.00 0.00 S ATOM 13 H CYS A 2 -13.311 -14.198 18.263 1.00 0.00 H ATOM 14 HA CYS A 2 -14.899 -13.830 20.583 1.00 0.00 H ATOM 15 HB2 CYS A 2 -16.431 -15.089 18.855 1.00 0.00 H ATOM 16 HB3 CYS A 2 -15.472 -16.490 19.335 1.00 0.00 H ATOM 17 N ALA A 3 -13.694 -15.940 21.692 1.00 0.00 N ATOM 18 CA ALA A 3 -12.675 -16.724 22.379 1.00 0.00 C ATOM 19 C ALA A 3 -13.318 -17.715 23.342 1.00 0.00 C ATOM 20 O ALA A 3 -13.242 -17.551 24.559 1.00 0.00 O ATOM 21 CB ALA A 3 -11.734 -15.796 23.152 1.00 0.00 C ATOM 22 H ALA A 3 -14.567 -15.807 22.118 1.00 0.00 H ATOM 23 HA ALA A 3 -12.099 -17.269 21.646 1.00 0.00 H ATOM 24 HB1 ALA A 3 -10.863 -16.350 23.469 1.00 0.00 H ATOM 25 HB2 ALA A 3 -12.247 -15.405 24.017 1.00 0.00 H ATOM 26 HB3 ALA A 3 -11.430 -14.979 22.514 1.00 0.00 H ATOM 27 N PHE A 4 -13.952 -18.744 22.788 1.00 0.00 N ATOM 28 CA PHE A 4 -14.015 -18.899 21.339 1.00 0.00 C ATOM 29 C PHE A 4 -15.388 -19.408 20.914 1.00 0.00 C ATOM 30 O PHE A 4 -16.209 -19.783 21.751 1.00 0.00 O ATOM 31 CB PHE A 4 -12.937 -19.879 20.872 1.00 0.00 C ATOM 32 CG PHE A 4 -12.880 -21.054 21.818 1.00 0.00 C ATOM 33 CD1 PHE A 4 -12.335 -20.895 23.098 1.00 0.00 C ATOM 34 CD2 PHE A 4 -13.372 -22.301 21.418 1.00 0.00 C ATOM 35 CE1 PHE A 4 -12.280 -21.984 23.977 1.00 0.00 C ATOM 36 CE2 PHE A 4 -13.318 -23.390 22.296 1.00 0.00 C ATOM 37 CZ PHE A 4 -12.773 -23.232 23.575 1.00 0.00 C ATOM 38 H PHE A 4 -14.385 -19.409 23.363 1.00 0.00 H ATOM 39 HA PHE A 4 -13.838 -17.940 20.875 1.00 0.00 H ATOM 40 HB2 PHE A 4 -13.176 -20.229 19.878 1.00 0.00 H ATOM 41 HB3 PHE A 4 -11.980 -19.381 20.858 1.00 0.00 H ATOM 42 HD1 PHE A 4 -11.955 -19.932 23.408 1.00 0.00 H ATOM 43 HD2 PHE A 4 -13.793 -22.424 20.431 1.00 0.00 H ATOM 44 HE1 PHE A 4 -11.860 -21.861 24.964 1.00 0.00 H ATOM 45 HE2 PHE A 4 -13.697 -24.353 21.986 1.00 0.00 H ATOM 46 HZ PHE A 4 -12.731 -24.072 24.253 1.00 0.00 H ATOM 47 N LEU A 5 -15.631 -19.421 19.608 1.00 0.00 N ATOM 48 CA LEU A 5 -16.913 -19.875 19.083 1.00 0.00 C ATOM 49 C LEU A 5 -17.968 -18.783 19.224 1.00 0.00 C ATOM 50 O LEU A 5 -18.622 -18.408 18.250 1.00 0.00 O ATOM 51 CB LEU A 5 -17.370 -21.128 19.833 1.00 0.00 C ATOM 52 CG LEU A 5 -18.220 -21.998 18.906 1.00 0.00 C ATOM 53 CD1 LEU A 5 -18.351 -23.402 19.498 1.00 0.00 C ATOM 54 CD2 LEU A 5 -19.611 -21.376 18.759 1.00 0.00 C ATOM 55 H LEU A 5 -14.936 -19.118 18.986 1.00 0.00 H ATOM 56 HA LEU A 5 -16.798 -20.118 18.037 1.00 0.00 H ATOM 57 HB2 LEU A 5 -16.504 -21.688 20.159 1.00 0.00 H ATOM 58 HB3 LEU A 5 -17.957 -20.840 20.691 1.00 0.00 H ATOM 59 HG LEU A 5 -17.747 -22.059 17.936 1.00 0.00 H ATOM 60 HD11 LEU A 5 -18.619 -23.328 20.543 1.00 0.00 H ATOM 61 HD12 LEU A 5 -17.409 -23.921 19.405 1.00 0.00 H ATOM 62 HD13 LEU A 5 -19.117 -23.947 18.968 1.00 0.00 H ATOM 63 HD21 LEU A 5 -20.285 -22.100 18.326 1.00 0.00 H ATOM 64 HD22 LEU A 5 -19.552 -20.510 18.116 1.00 0.00 H ATOM 65 HD23 LEU A 5 -19.976 -21.079 19.731 1.00 0.00 H ATOM 66 N LEU A 6 -18.129 -18.277 20.443 1.00 0.00 N ATOM 67 CA LEU A 6 -19.104 -17.223 20.698 1.00 0.00 C ATOM 68 C LEU A 6 -18.468 -15.849 20.508 1.00 0.00 C ATOM 69 O LEU A 6 -18.857 -15.162 19.577 1.00 0.00 O ATOM 70 CB LEU A 6 -19.643 -17.344 22.124 1.00 0.00 C ATOM 71 CG LEU A 6 -20.525 -16.136 22.441 1.00 0.00 C ATOM 72 CD1 LEU A 6 -21.768 -16.598 23.206 1.00 0.00 C ATOM 73 CD2 LEU A 6 -19.739 -15.143 23.300 1.00 0.00 C ATOM 74 H LEU A 6 -17.584 -18.618 21.181 1.00 0.00 H ATOM 75 HA LEU A 6 -19.924 -17.328 20.005 1.00 0.00 H ATOM 76 HB2 LEU A 6 -20.226 -18.250 22.213 1.00 0.00 H ATOM 77 HB3 LEU A 6 -18.818 -17.377 22.820 1.00 0.00 H ATOM 78 HG LEU A 6 -20.827 -15.660 21.520 1.00 0.00 H ATOM 79 HD11 LEU A 6 -21.468 -17.207 24.046 1.00 0.00 H ATOM 80 HD12 LEU A 6 -22.400 -17.176 22.549 1.00 0.00 H ATOM 81 HD13 LEU A 6 -22.312 -15.735 23.562 1.00 0.00 H ATOM 82 HD21 LEU A 6 -19.666 -15.519 24.309 1.00 0.00 H ATOM 83 HD22 LEU A 6 -20.250 -14.190 23.306 1.00 0.00 H ATOM 84 HD23 LEU A 6 -18.749 -15.018 22.890 1.00 0.00 H TER 85 LEU A 6 ENDMDL MODEL 4 HETATM 1 C ACE A 1 -15.082 -13.257 18.064 1.00 0.00 C HETATM 2 O ACE A 1 -15.449 -12.244 18.659 1.00 0.00 O HETATM 3 CH3 ACE A 1 -15.134 -13.331 16.542 1.00 0.00 C HETATM 4 H1 ACE A 1 -15.842 -14.090 16.242 1.00 0.00 H HETATM 5 H2 ACE A 1 -14.155 -13.582 16.160 1.00 0.00 H HETATM 6 H3 ACE A 1 -15.441 -12.375 16.145 1.00 0.00 H ATOM 7 N CYS A 2 -14.623 -14.337 18.689 1.00 0.00 N ATOM 8 CA CYS A 2 -14.528 -14.383 20.143 1.00 0.00 C ATOM 9 C CYS A 2 -13.464 -15.411 20.564 1.00 0.00 C ATOM 10 O CYS A 2 -12.628 -15.808 19.753 1.00 0.00 O ATOM 11 CB CYS A 2 -15.894 -14.712 20.746 1.00 0.00 C ATOM 12 SG CYS A 2 -16.780 -15.848 19.651 1.00 0.00 S ATOM 13 H CYS A 2 -14.344 -15.116 18.163 1.00 0.00 H ATOM 14 HA CYS A 2 -14.211 -13.416 20.505 1.00 0.00 H ATOM 15 HB2 CYS A 2 -15.759 -15.175 21.713 1.00 0.00 H ATOM 16 HB3 CYS A 2 -16.466 -13.803 20.860 1.00 0.00 H ATOM 17 N ALA A 3 -13.497 -15.819 21.828 1.00 0.00 N ATOM 18 CA ALA A 3 -12.526 -16.781 22.336 1.00 0.00 C ATOM 19 C ALA A 3 -13.190 -17.748 23.311 1.00 0.00 C ATOM 20 O ALA A 3 -13.068 -17.601 24.526 1.00 0.00 O ATOM 21 CB ALA A 3 -11.383 -16.048 23.040 1.00 0.00 C ATOM 22 H ALA A 3 -14.186 -15.467 22.430 1.00 0.00 H ATOM 23 HA ALA A 3 -12.122 -17.342 21.506 1.00 0.00 H ATOM 24 HB1 ALA A 3 -10.549 -16.721 23.169 1.00 0.00 H ATOM 25 HB2 ALA A 3 -11.719 -15.702 24.007 1.00 0.00 H ATOM 26 HB3 ALA A 3 -11.075 -15.203 22.442 1.00 0.00 H ATOM 27 N PHE A 4 -13.892 -18.738 22.769 1.00 0.00 N ATOM 28 CA PHE A 4 -14.007 -18.876 21.321 1.00 0.00 C ATOM 29 C PHE A 4 -15.387 -19.403 20.941 1.00 0.00 C ATOM 30 O PHE A 4 -16.186 -19.758 21.807 1.00 0.00 O ATOM 31 CB PHE A 4 -12.933 -19.832 20.800 1.00 0.00 C ATOM 32 CG PHE A 4 -12.883 -21.061 21.677 1.00 0.00 C ATOM 33 CD1 PHE A 4 -12.337 -20.981 22.963 1.00 0.00 C ATOM 34 CD2 PHE A 4 -13.385 -22.279 21.203 1.00 0.00 C ATOM 35 CE1 PHE A 4 -12.291 -22.120 23.776 1.00 0.00 C ATOM 36 CE2 PHE A 4 -13.339 -23.418 22.016 1.00 0.00 C ATOM 37 CZ PHE A 4 -12.793 -23.339 23.303 1.00 0.00 C ATOM 38 H PHE A 4 -14.341 -19.386 23.351 1.00 0.00 H ATOM 39 HA PHE A 4 -13.863 -17.909 20.864 1.00 0.00 H ATOM 40 HB2 PHE A 4 -13.169 -20.122 19.787 1.00 0.00 H ATOM 41 HB3 PHE A 4 -11.972 -19.340 20.819 1.00 0.00 H ATOM 42 HD1 PHE A 4 -11.951 -20.041 23.329 1.00 0.00 H ATOM 43 HD2 PHE A 4 -13.807 -22.340 20.211 1.00 0.00 H ATOM 44 HE1 PHE A 4 -11.870 -22.059 24.769 1.00 0.00 H ATOM 45 HE2 PHE A 4 -13.727 -24.358 21.651 1.00 0.00 H ATOM 46 HZ PHE A 4 -12.758 -24.218 23.930 1.00 0.00 H ATOM 47 N LEU A 5 -15.660 -19.451 19.641 1.00 0.00 N ATOM 48 CA LEU A 5 -16.950 -19.931 19.158 1.00 0.00 C ATOM 49 C LEU A 5 -17.979 -18.804 19.173 1.00 0.00 C ATOM 50 O LEU A 5 -18.555 -18.464 18.141 1.00 0.00 O ATOM 51 CB LEU A 5 -17.440 -21.084 20.035 1.00 0.00 C ATOM 52 CG LEU A 5 -18.317 -22.021 19.203 1.00 0.00 C ATOM 53 CD1 LEU A 5 -18.506 -23.342 19.950 1.00 0.00 C ATOM 54 CD2 LEU A 5 -19.681 -21.368 18.971 1.00 0.00 C ATOM 55 H LEU A 5 -14.982 -19.160 18.996 1.00 0.00 H ATOM 56 HA LEU A 5 -16.834 -20.286 18.145 1.00 0.00 H ATOM 57 HB2 LEU A 5 -16.590 -21.630 20.418 1.00 0.00 H ATOM 58 HB3 LEU A 5 -18.017 -20.691 20.859 1.00 0.00 H ATOM 59 HG LEU A 5 -17.839 -22.211 18.252 1.00 0.00 H ATOM 60 HD11 LEU A 5 -17.583 -23.902 19.930 1.00 0.00 H ATOM 61 HD12 LEU A 5 -19.287 -23.917 19.474 1.00 0.00 H ATOM 62 HD13 LEU A 5 -18.783 -23.140 20.974 1.00 0.00 H ATOM 63 HD21 LEU A 5 -20.378 -22.109 18.609 1.00 0.00 H ATOM 64 HD22 LEU A 5 -19.582 -20.579 18.239 1.00 0.00 H ATOM 65 HD23 LEU A 5 -20.045 -20.954 19.899 1.00 0.00 H ATOM 66 N LEU A 6 -18.204 -18.231 20.351 1.00 0.00 N ATOM 67 CA LEU A 6 -19.158 -17.137 20.486 1.00 0.00 C ATOM 68 C LEU A 6 -18.456 -15.792 20.330 1.00 0.00 C ATOM 69 O LEU A 6 -19.149 -14.796 20.193 1.00 0.00 O ATOM 70 CB LEU A 6 -19.840 -17.204 21.854 1.00 0.00 C ATOM 71 CG LEU A 6 -18.898 -16.647 22.922 1.00 0.00 C ATOM 72 CD1 LEU A 6 -19.541 -16.801 24.301 1.00 0.00 C ATOM 73 CD2 LEU A 6 -17.578 -17.420 22.888 1.00 0.00 C ATOM 74 H LEU A 6 -17.721 -18.549 21.142 1.00 0.00 H ATOM 75 HA LEU A 6 -19.911 -17.231 19.717 1.00 0.00 H ATOM 76 HB2 LEU A 6 -20.748 -16.619 21.832 1.00 0.00 H ATOM 77 HB3 LEU A 6 -20.079 -18.231 22.087 1.00 0.00 H ATOM 78 HG LEU A 6 -18.711 -15.601 22.726 1.00 0.00 H ATOM 79 HD11 LEU A 6 -18.917 -16.329 25.044 1.00 0.00 H ATOM 80 HD12 LEU A 6 -19.650 -17.850 24.533 1.00 0.00 H ATOM 81 HD13 LEU A 6 -20.514 -16.331 24.298 1.00 0.00 H ATOM 82 HD21 LEU A 6 -17.014 -17.132 22.012 1.00 0.00 H ATOM 83 HD22 LEU A 6 -17.781 -18.480 22.853 1.00 0.00 H ATOM 84 HD23 LEU A 6 -17.004 -17.192 23.774 1.00 0.00 H TER 85 LEU A 6 ENDMDL MODEL 5 HETATM 1 C ACE A 1 -15.090 -13.035 18.269 1.00 0.00 C HETATM 2 O ACE A 1 -15.482 -12.081 18.941 1.00 0.00 O HETATM 3 CH3 ACE A 1 -15.139 -12.990 16.745 1.00 0.00 C HETATM 4 H1 ACE A 1 -14.192 -13.323 16.346 1.00 0.00 H HETATM 5 H2 ACE A 1 -15.329 -11.978 16.422 1.00 0.00 H HETATM 6 H3 ACE A 1 -15.928 -13.636 16.390 1.00 0.00 H ATOM 7 N CYS A 2 -14.607 -14.150 18.808 1.00 0.00 N ATOM 8 CA CYS A 2 -14.513 -14.309 20.254 1.00 0.00 C ATOM 9 C CYS A 2 -13.430 -15.343 20.600 1.00 0.00 C ATOM 10 O CYS A 2 -12.610 -15.698 19.753 1.00 0.00 O ATOM 11 CB CYS A 2 -15.871 -14.721 20.825 1.00 0.00 C ATOM 12 SG CYS A 2 -16.691 -15.851 19.672 1.00 0.00 S ATOM 13 H CYS A 2 -14.310 -14.878 18.223 1.00 0.00 H ATOM 14 HA CYS A 2 -14.224 -13.366 20.693 1.00 0.00 H ATOM 15 HB2 CYS A 2 -15.728 -15.217 21.774 1.00 0.00 H ATOM 16 HB3 CYS A 2 -16.484 -13.844 20.966 1.00 0.00 H ATOM 17 N ALA A 3 -13.437 -15.811 21.844 1.00 0.00 N ATOM 18 CA ALA A 3 -12.452 -16.793 22.284 1.00 0.00 C ATOM 19 C ALA A 3 -13.083 -17.784 23.257 1.00 0.00 C ATOM 20 O ALA A 3 -12.868 -17.704 24.467 1.00 0.00 O ATOM 21 CB ALA A 3 -11.278 -16.086 22.963 1.00 0.00 C ATOM 22 H ALA A 3 -14.115 -15.491 22.475 1.00 0.00 H ATOM 23 HA ALA A 3 -12.085 -17.332 21.424 1.00 0.00 H ATOM 24 HB1 ALA A 3 -10.703 -16.805 23.528 1.00 0.00 H ATOM 25 HB2 ALA A 3 -11.653 -15.322 23.629 1.00 0.00 H ATOM 26 HB3 ALA A 3 -10.648 -15.632 22.212 1.00 0.00 H ATOM 27 N PHE A 4 -13.862 -18.718 22.722 1.00 0.00 N ATOM 28 CA PHE A 4 -14.086 -18.777 21.282 1.00 0.00 C ATOM 29 C PHE A 4 -15.460 -19.366 20.977 1.00 0.00 C ATOM 30 O PHE A 4 -16.247 -19.633 21.886 1.00 0.00 O ATOM 31 CB PHE A 4 -13.004 -19.632 20.619 1.00 0.00 C ATOM 32 CG PHE A 4 -12.023 -20.103 21.666 1.00 0.00 C ATOM 33 CD1 PHE A 4 -12.452 -20.946 22.699 1.00 0.00 C ATOM 34 CD2 PHE A 4 -10.686 -19.697 21.605 1.00 0.00 C ATOM 35 CE1 PHE A 4 -11.542 -21.382 23.669 1.00 0.00 C ATOM 36 CE2 PHE A 4 -9.776 -20.133 22.575 1.00 0.00 C ATOM 37 CZ PHE A 4 -10.204 -20.977 23.607 1.00 0.00 C ATOM 38 H PHE A 4 -14.292 -19.378 23.304 1.00 0.00 H ATOM 39 HA PHE A 4 -14.035 -17.778 20.878 1.00 0.00 H ATOM 40 HB2 PHE A 4 -13.462 -20.488 20.144 1.00 0.00 H ATOM 41 HB3 PHE A 4 -12.484 -19.044 19.879 1.00 0.00 H ATOM 42 HD1 PHE A 4 -13.485 -21.260 22.747 1.00 0.00 H ATOM 43 HD2 PHE A 4 -10.354 -19.046 20.808 1.00 0.00 H ATOM 44 HE1 PHE A 4 -11.873 -22.033 24.466 1.00 0.00 H ATOM 45 HE2 PHE A 4 -8.743 -19.820 22.527 1.00 0.00 H ATOM 46 HZ PHE A 4 -9.502 -21.313 24.356 1.00 0.00 H ATOM 47 N LEU A 5 -15.741 -19.566 19.694 1.00 0.00 N ATOM 48 CA LEU A 5 -17.031 -20.105 19.279 1.00 0.00 C ATOM 49 C LEU A 5 -18.077 -18.997 19.205 1.00 0.00 C ATOM 50 O LEU A 5 -18.764 -18.847 18.195 1.00 0.00 O ATOM 51 CB LEU A 5 -17.491 -21.177 20.270 1.00 0.00 C ATOM 52 CG LEU A 5 -18.309 -22.238 19.531 1.00 0.00 C ATOM 53 CD1 LEU A 5 -18.347 -23.522 20.361 1.00 0.00 C ATOM 54 CD2 LEU A 5 -19.735 -21.726 19.321 1.00 0.00 C ATOM 55 H LEU A 5 -15.070 -19.346 19.013 1.00 0.00 H ATOM 56 HA LEU A 5 -16.927 -20.554 18.304 1.00 0.00 H ATOM 57 HB2 LEU A 5 -16.628 -21.639 20.726 1.00 0.00 H ATOM 58 HB3 LEU A 5 -18.103 -20.722 21.035 1.00 0.00 H ATOM 59 HG LEU A 5 -17.852 -22.442 18.574 1.00 0.00 H ATOM 60 HD11 LEU A 5 -17.381 -24.004 20.325 1.00 0.00 H ATOM 61 HD12 LEU A 5 -19.096 -24.189 19.959 1.00 0.00 H ATOM 62 HD13 LEU A 5 -18.592 -23.282 21.386 1.00 0.00 H ATOM 63 HD21 LEU A 5 -20.343 -22.515 18.907 1.00 0.00 H ATOM 64 HD22 LEU A 5 -19.720 -20.888 18.639 1.00 0.00 H ATOM 65 HD23 LEU A 5 -20.148 -21.412 20.268 1.00 0.00 H ATOM 66 N LEU A 6 -18.191 -18.224 20.279 1.00 0.00 N ATOM 67 CA LEU A 6 -19.140 -17.117 20.316 1.00 0.00 C ATOM 68 C LEU A 6 -18.408 -15.781 20.239 1.00 0.00 C ATOM 69 O LEU A 6 -19.075 -14.772 20.080 1.00 0.00 O ATOM 70 CB LEU A 6 -19.964 -17.178 21.603 1.00 0.00 C ATOM 71 CG LEU A 6 -20.346 -18.630 21.897 1.00 0.00 C ATOM 72 CD1 LEU A 6 -19.343 -19.233 22.880 1.00 0.00 C ATOM 73 CD2 LEU A 6 -21.748 -18.672 22.511 1.00 0.00 C ATOM 74 H LEU A 6 -17.627 -18.400 21.062 1.00 0.00 H ATOM 75 HA LEU A 6 -19.807 -17.200 19.471 1.00 0.00 H ATOM 76 HB2 LEU A 6 -19.379 -16.785 22.423 1.00 0.00 H ATOM 77 HB3 LEU A 6 -20.861 -16.588 21.485 1.00 0.00 H ATOM 78 HG LEU A 6 -20.336 -19.197 20.978 1.00 0.00 H ATOM 79 HD11 LEU A 6 -18.339 -18.972 22.576 1.00 0.00 H ATOM 80 HD12 LEU A 6 -19.448 -20.308 22.889 1.00 0.00 H ATOM 81 HD13 LEU A 6 -19.531 -18.846 23.871 1.00 0.00 H ATOM 82 HD21 LEU A 6 -22.479 -18.422 21.756 1.00 0.00 H ATOM 83 HD22 LEU A 6 -21.808 -17.959 23.321 1.00 0.00 H ATOM 84 HD23 LEU A 6 -21.946 -19.664 22.888 1.00 0.00 H TER 85 LEU A 6 ENDMDL MODEL 6 HETATM 1 C ACE A 1 -13.890 -14.674 17.598 1.00 0.00 C HETATM 2 O ACE A 1 -13.865 -15.904 17.630 1.00 0.00 O HETATM 3 CH3 ACE A 1 -13.502 -13.919 16.330 1.00 0.00 C HETATM 4 H1 ACE A 1 -12.700 -13.230 16.553 1.00 0.00 H HETATM 5 H2 ACE A 1 -14.356 -13.370 15.962 1.00 0.00 H HETATM 6 H3 ACE A 1 -13.173 -14.622 15.578 1.00 0.00 H ATOM 7 N CYS A 2 -14.246 -13.929 18.638 1.00 0.00 N ATOM 8 CA CYS A 2 -14.640 -14.540 19.903 1.00 0.00 C ATOM 9 C CYS A 2 -13.495 -15.376 20.479 1.00 0.00 C ATOM 10 O CYS A 2 -12.455 -15.553 19.845 1.00 0.00 O ATOM 11 CB CYS A 2 -15.873 -15.421 19.696 1.00 0.00 C ATOM 12 SG CYS A 2 -16.498 -15.971 21.303 1.00 0.00 S ATOM 13 H CYS A 2 -14.245 -12.952 18.555 1.00 0.00 H ATOM 14 HA CYS A 2 -14.883 -13.759 20.608 1.00 0.00 H ATOM 15 HB2 CYS A 2 -16.638 -14.856 19.186 1.00 0.00 H ATOM 16 HB3 CYS A 2 -15.604 -16.282 19.101 1.00 0.00 H ATOM 17 N ALA A 3 -13.701 -15.887 21.688 1.00 0.00 N ATOM 18 CA ALA A 3 -12.687 -16.705 22.345 1.00 0.00 C ATOM 19 C ALA A 3 -13.334 -17.681 23.321 1.00 0.00 C ATOM 20 O ALA A 3 -13.228 -17.519 24.537 1.00 0.00 O ATOM 21 CB ALA A 3 -11.700 -15.808 23.095 1.00 0.00 C ATOM 22 H ALA A 3 -14.550 -15.714 22.147 1.00 0.00 H ATOM 23 HA ALA A 3 -12.149 -17.264 21.594 1.00 0.00 H ATOM 24 HB1 ALA A 3 -11.126 -16.406 23.787 1.00 0.00 H ATOM 25 HB2 ALA A 3 -12.244 -15.050 23.638 1.00 0.00 H ATOM 26 HB3 ALA A 3 -11.033 -15.336 22.388 1.00 0.00 H ATOM 27 N PHE A 4 -14.004 -18.693 22.781 1.00 0.00 N ATOM 28 CA PHE A 4 -14.102 -18.847 21.334 1.00 0.00 C ATOM 29 C PHE A 4 -15.465 -19.409 20.945 1.00 0.00 C ATOM 30 O PHE A 4 -16.300 -19.690 21.805 1.00 0.00 O ATOM 31 CB PHE A 4 -13.000 -19.782 20.833 1.00 0.00 C ATOM 32 CG PHE A 4 -11.958 -19.956 21.912 1.00 0.00 C ATOM 33 CD1 PHE A 4 -12.266 -20.671 23.076 1.00 0.00 C ATOM 34 CD2 PHE A 4 -10.682 -19.402 21.748 1.00 0.00 C ATOM 35 CE1 PHE A 4 -11.300 -20.832 24.075 1.00 0.00 C ATOM 36 CE2 PHE A 4 -9.716 -19.563 22.748 1.00 0.00 C ATOM 37 CZ PHE A 4 -10.024 -20.278 23.912 1.00 0.00 C ATOM 38 H PHE A 4 -14.441 -19.348 23.365 1.00 0.00 H ATOM 39 HA PHE A 4 -13.976 -17.881 20.870 1.00 0.00 H ATOM 40 HB2 PHE A 4 -13.427 -20.743 20.588 1.00 0.00 H ATOM 41 HB3 PHE A 4 -12.539 -19.358 19.954 1.00 0.00 H ATOM 42 HD1 PHE A 4 -13.251 -21.098 23.202 1.00 0.00 H ATOM 43 HD2 PHE A 4 -10.443 -18.851 20.851 1.00 0.00 H ATOM 44 HE1 PHE A 4 -11.538 -21.383 24.973 1.00 0.00 H ATOM 45 HE2 PHE A 4 -8.732 -19.135 22.622 1.00 0.00 H ATOM 46 HZ PHE A 4 -9.278 -20.402 24.683 1.00 0.00 H ATOM 47 N LEU A 5 -15.683 -19.572 19.644 1.00 0.00 N ATOM 48 CA LEU A 5 -16.954 -20.091 19.152 1.00 0.00 C ATOM 49 C LEU A 5 -18.026 -19.006 19.192 1.00 0.00 C ATOM 50 O LEU A 5 -18.888 -18.938 18.314 1.00 0.00 O ATOM 51 CB LEU A 5 -17.399 -21.281 20.005 1.00 0.00 C ATOM 52 CG LEU A 5 -18.195 -22.259 19.140 1.00 0.00 C ATOM 53 CD1 LEU A 5 -18.480 -23.532 19.939 1.00 0.00 C ATOM 54 CD2 LEU A 5 -19.518 -21.612 18.726 1.00 0.00 C ATOM 55 H LEU A 5 -14.977 -19.340 19.005 1.00 0.00 H ATOM 56 HA LEU A 5 -16.827 -20.421 18.133 1.00 0.00 H ATOM 57 HB2 LEU A 5 -16.530 -21.779 20.408 1.00 0.00 H ATOM 58 HB3 LEU A 5 -18.021 -20.930 20.815 1.00 0.00 H ATOM 59 HG LEU A 5 -17.622 -22.508 18.258 1.00 0.00 H ATOM 60 HD11 LEU A 5 -18.924 -23.270 20.888 1.00 0.00 H ATOM 61 HD12 LEU A 5 -17.555 -24.064 20.109 1.00 0.00 H ATOM 62 HD13 LEU A 5 -19.159 -24.161 19.384 1.00 0.00 H ATOM 63 HD21 LEU A 5 -19.815 -20.891 19.473 1.00 0.00 H ATOM 64 HD22 LEU A 5 -20.279 -22.373 18.639 1.00 0.00 H ATOM 65 HD23 LEU A 5 -19.395 -21.116 17.775 1.00 0.00 H ATOM 66 N LEU A 6 -17.968 -18.159 20.215 1.00 0.00 N ATOM 67 CA LEU A 6 -18.925 -17.068 20.346 1.00 0.00 C ATOM 68 C LEU A 6 -18.288 -15.879 21.058 1.00 0.00 C ATOM 69 O LEU A 6 -18.851 -14.798 20.983 1.00 0.00 O ATOM 70 CB LEU A 6 -20.150 -17.540 21.132 1.00 0.00 C ATOM 71 CG LEU A 6 -19.817 -17.574 22.624 1.00 0.00 C ATOM 72 CD1 LEU A 6 -21.002 -18.151 23.399 1.00 0.00 C ATOM 73 CD2 LEU A 6 -18.585 -18.453 22.850 1.00 0.00 C ATOM 74 H LEU A 6 -17.268 -18.270 20.892 1.00 0.00 H ATOM 75 HA LEU A 6 -19.242 -16.758 19.361 1.00 0.00 H ATOM 76 HB2 LEU A 6 -20.971 -16.858 20.961 1.00 0.00 H ATOM 77 HB3 LEU A 6 -20.429 -18.529 20.804 1.00 0.00 H ATOM 78 HG LEU A 6 -19.614 -16.571 22.970 1.00 0.00 H ATOM 79 HD11 LEU A 6 -21.896 -17.594 23.158 1.00 0.00 H ATOM 80 HD12 LEU A 6 -20.809 -18.079 24.460 1.00 0.00 H ATOM 81 HD13 LEU A 6 -21.140 -19.187 23.128 1.00 0.00 H ATOM 82 HD21 LEU A 6 -18.529 -18.733 23.891 1.00 0.00 H ATOM 83 HD22 LEU A 6 -17.696 -17.904 22.577 1.00 0.00 H ATOM 84 HD23 LEU A 6 -18.661 -19.342 22.242 1.00 0.00 H TER 85 LEU A 6 ENDMDL MODEL 7 HETATM 1 C ACE A 1 -13.655 -14.662 17.649 1.00 0.00 C HETATM 2 O ACE A 1 -13.281 -15.833 17.703 1.00 0.00 O HETATM 3 CH3 ACE A 1 -13.281 -13.776 16.465 1.00 0.00 C HETATM 4 H1 ACE A 1 -12.586 -14.301 15.829 1.00 0.00 H HETATM 5 H2 ACE A 1 -12.823 -12.867 16.827 1.00 0.00 H HETATM 6 H3 ACE A 1 -14.171 -13.533 15.904 1.00 0.00 H ATOM 7 N CYS A 2 -14.395 -14.095 18.596 1.00 0.00 N ATOM 8 CA CYS A 2 -14.814 -14.843 19.776 1.00 0.00 C ATOM 9 C CYS A 2 -13.602 -15.447 20.487 1.00 0.00 C ATOM 10 O CYS A 2 -12.474 -15.380 19.998 1.00 0.00 O ATOM 11 CB CYS A 2 -15.776 -15.961 19.370 1.00 0.00 C ATOM 12 SG CYS A 2 -17.434 -15.273 19.134 1.00 0.00 S ATOM 13 H CYS A 2 -14.664 -13.157 18.501 1.00 0.00 H ATOM 14 HA CYS A 2 -15.323 -14.174 20.453 1.00 0.00 H ATOM 15 HB2 CYS A 2 -15.438 -16.410 18.449 1.00 0.00 H ATOM 16 HB3 CYS A 2 -15.805 -16.711 20.147 1.00 0.00 H ATOM 17 N ALA A 3 -13.855 -16.048 21.644 1.00 0.00 N ATOM 18 CA ALA A 3 -12.788 -16.676 22.416 1.00 0.00 C ATOM 19 C ALA A 3 -13.361 -17.714 23.376 1.00 0.00 C ATOM 20 O ALA A 3 -13.309 -17.544 24.593 1.00 0.00 O ATOM 21 CB ALA A 3 -12.022 -15.614 23.208 1.00 0.00 C ATOM 22 H ALA A 3 -14.772 -16.070 21.985 1.00 0.00 H ATOM 23 HA ALA A 3 -12.105 -17.164 21.738 1.00 0.00 H ATOM 24 HB1 ALA A 3 -11.663 -14.851 22.533 1.00 0.00 H ATOM 25 HB2 ALA A 3 -11.183 -16.076 23.709 1.00 0.00 H ATOM 26 HB3 ALA A 3 -12.678 -15.168 23.940 1.00 0.00 H ATOM 27 N PHE A 4 -13.906 -18.790 22.818 1.00 0.00 N ATOM 28 CA PHE A 4 -13.943 -18.952 21.370 1.00 0.00 C ATOM 29 C PHE A 4 -15.321 -19.428 20.918 1.00 0.00 C ATOM 30 O PHE A 4 -16.149 -19.826 21.737 1.00 0.00 O ATOM 31 CB PHE A 4 -12.883 -19.965 20.931 1.00 0.00 C ATOM 32 CG PHE A 4 -12.806 -21.083 21.941 1.00 0.00 C ATOM 33 CD1 PHE A 4 -12.243 -20.851 23.202 1.00 0.00 C ATOM 34 CD2 PHE A 4 -13.297 -22.354 21.617 1.00 0.00 C ATOM 35 CE1 PHE A 4 -12.172 -21.889 24.139 1.00 0.00 C ATOM 36 CE2 PHE A 4 -13.225 -23.392 22.554 1.00 0.00 C ATOM 37 CZ PHE A 4 -12.663 -23.160 23.815 1.00 0.00 C ATOM 38 H PHE A 4 -14.291 -19.487 23.390 1.00 0.00 H ATOM 39 HA PHE A 4 -13.731 -18.002 20.905 1.00 0.00 H ATOM 40 HB2 PHE A 4 -13.150 -20.368 19.964 1.00 0.00 H ATOM 41 HB3 PHE A 4 -11.924 -19.474 20.864 1.00 0.00 H ATOM 42 HD1 PHE A 4 -11.865 -19.871 23.451 1.00 0.00 H ATOM 43 HD2 PHE A 4 -13.731 -22.534 20.644 1.00 0.00 H ATOM 44 HE1 PHE A 4 -11.738 -21.709 25.111 1.00 0.00 H ATOM 45 HE2 PHE A 4 -13.604 -24.372 22.304 1.00 0.00 H ATOM 46 HZ PHE A 4 -12.607 -23.960 24.538 1.00 0.00 H ATOM 47 N LEU A 5 -15.559 -19.382 19.611 1.00 0.00 N ATOM 48 CA LEU A 5 -16.845 -19.795 19.064 1.00 0.00 C ATOM 49 C LEU A 5 -17.871 -18.674 19.200 1.00 0.00 C ATOM 50 O LEU A 5 -18.502 -18.275 18.220 1.00 0.00 O ATOM 51 CB LEU A 5 -17.348 -21.041 19.795 1.00 0.00 C ATOM 52 CG LEU A 5 -18.180 -21.895 18.838 1.00 0.00 C ATOM 53 CD1 LEU A 5 -18.347 -23.299 19.420 1.00 0.00 C ATOM 54 CD2 LEU A 5 -19.557 -21.255 18.652 1.00 0.00 C ATOM 55 H LEU A 5 -14.856 -19.064 19.005 1.00 0.00 H ATOM 56 HA LEU A 5 -16.721 -20.032 18.018 1.00 0.00 H ATOM 57 HB2 LEU A 5 -16.504 -21.615 20.151 1.00 0.00 H ATOM 58 HB3 LEU A 5 -17.960 -20.744 20.634 1.00 0.00 H ATOM 59 HG LEU A 5 -17.678 -21.958 17.884 1.00 0.00 H ATOM 60 HD11 LEU A 5 -17.410 -23.832 19.349 1.00 0.00 H ATOM 61 HD12 LEU A 5 -19.104 -23.832 18.864 1.00 0.00 H ATOM 62 HD13 LEU A 5 -18.643 -23.228 20.456 1.00 0.00 H ATOM 63 HD21 LEU A 5 -19.965 -20.991 19.617 1.00 0.00 H ATOM 64 HD22 LEU A 5 -20.217 -21.956 18.161 1.00 0.00 H ATOM 65 HD23 LEU A 5 -19.462 -20.365 18.047 1.00 0.00 H ATOM 66 N LEU A 6 -18.031 -18.170 20.419 1.00 0.00 N ATOM 67 CA LEU A 6 -18.975 -17.087 20.668 1.00 0.00 C ATOM 68 C LEU A 6 -18.255 -15.741 20.678 1.00 0.00 C ATOM 69 O LEU A 6 -18.647 -14.888 21.456 1.00 0.00 O ATOM 70 CB LEU A 6 -19.675 -17.303 22.011 1.00 0.00 C ATOM 71 CG LEU A 6 -18.628 -17.409 23.122 1.00 0.00 C ATOM 72 CD1 LEU A 6 -19.176 -16.778 24.403 1.00 0.00 C ATOM 73 CD2 LEU A 6 -18.307 -18.883 23.378 1.00 0.00 C ATOM 74 H LEU A 6 -17.508 -18.534 21.163 1.00 0.00 H ATOM 75 HA LEU A 6 -19.718 -17.081 19.885 1.00 0.00 H ATOM 76 HB2 LEU A 6 -20.331 -16.468 22.213 1.00 0.00 H ATOM 77 HB3 LEU A 6 -20.252 -18.214 21.975 1.00 0.00 H ATOM 78 HG LEU A 6 -17.730 -16.890 22.820 1.00 0.00 H ATOM 79 HD11 LEU A 6 -19.241 -15.707 24.276 1.00 0.00 H ATOM 80 HD12 LEU A 6 -18.514 -17.003 25.226 1.00 0.00 H ATOM 81 HD13 LEU A 6 -20.157 -17.177 24.610 1.00 0.00 H ATOM 82 HD21 LEU A 6 -18.313 -19.422 22.441 1.00 0.00 H ATOM 83 HD22 LEU A 6 -19.051 -19.304 24.039 1.00 0.00 H ATOM 84 HD23 LEU A 6 -17.332 -18.965 23.834 1.00 0.00 H TER 85 LEU A 6 ENDMDL MODEL 8 HETATM 1 C ACE A 1 -15.098 -13.184 18.141 1.00 0.00 C HETATM 2 O ACE A 1 -15.485 -12.195 18.762 1.00 0.00 O HETATM 3 CH3 ACE A 1 -15.146 -13.217 16.617 1.00 0.00 C HETATM 4 H1 ACE A 1 -15.319 -12.220 16.240 1.00 0.00 H HETATM 5 H2 ACE A 1 -15.946 -13.868 16.295 1.00 0.00 H HETATM 6 H3 ACE A 1 -14.205 -13.587 16.235 1.00 0.00 H ATOM 7 N CYS A 2 -14.620 -14.272 18.736 1.00 0.00 N ATOM 8 CA CYS A 2 -14.526 -14.357 20.189 1.00 0.00 C ATOM 9 C CYS A 2 -13.447 -15.378 20.584 1.00 0.00 C ATOM 10 O CYS A 2 -12.603 -15.739 19.764 1.00 0.00 O ATOM 11 CB CYS A 2 -15.889 -14.724 20.780 1.00 0.00 C ATOM 12 SG CYS A 2 -16.744 -15.861 19.660 1.00 0.00 S ATOM 13 H CYS A 2 -14.326 -15.031 18.189 1.00 0.00 H ATOM 14 HA CYS A 2 -14.227 -13.394 20.578 1.00 0.00 H ATOM 15 HB2 CYS A 2 -15.748 -15.200 21.739 1.00 0.00 H ATOM 16 HB3 CYS A 2 -16.481 -13.830 20.905 1.00 0.00 H ATOM 17 N ALA A 3 -13.478 -15.823 21.835 1.00 0.00 N ATOM 18 CA ALA A 3 -12.493 -16.784 22.319 1.00 0.00 C ATOM 19 C ALA A 3 -13.136 -17.767 23.292 1.00 0.00 C ATOM 20 O ALA A 3 -12.974 -17.650 24.507 1.00 0.00 O ATOM 21 CB ALA A 3 -11.346 -16.051 23.015 1.00 0.00 C ATOM 22 H ALA A 3 -14.174 -15.500 22.445 1.00 0.00 H ATOM 23 HA ALA A 3 -12.097 -17.333 21.478 1.00 0.00 H ATOM 24 HB1 ALA A 3 -11.747 -15.289 23.666 1.00 0.00 H ATOM 25 HB2 ALA A 3 -10.708 -15.592 22.273 1.00 0.00 H ATOM 26 HB3 ALA A 3 -10.770 -16.755 23.598 1.00 0.00 H ATOM 27 N PHE A 4 -13.867 -18.736 22.749 1.00 0.00 N ATOM 28 CA PHE A 4 -14.031 -18.838 21.304 1.00 0.00 C ATOM 29 C PHE A 4 -15.413 -19.382 20.958 1.00 0.00 C ATOM 30 O PHE A 4 -16.209 -19.690 21.846 1.00 0.00 O ATOM 31 CB PHE A 4 -12.957 -19.759 20.721 1.00 0.00 C ATOM 32 CG PHE A 4 -12.323 -20.562 21.833 1.00 0.00 C ATOM 33 CD1 PHE A 4 -12.859 -21.803 22.194 1.00 0.00 C ATOM 34 CD2 PHE A 4 -11.199 -20.063 22.503 1.00 0.00 C ATOM 35 CE1 PHE A 4 -12.272 -22.547 23.224 1.00 0.00 C ATOM 36 CE2 PHE A 4 -10.613 -20.807 23.534 1.00 0.00 C ATOM 37 CZ PHE A 4 -11.148 -22.049 23.894 1.00 0.00 C ATOM 38 H PHE A 4 -14.303 -19.393 23.331 1.00 0.00 H ATOM 39 HA PHE A 4 -13.921 -17.857 20.869 1.00 0.00 H ATOM 40 HB2 PHE A 4 -13.409 -20.430 20.006 1.00 0.00 H ATOM 41 HB3 PHE A 4 -12.200 -19.165 20.232 1.00 0.00 H ATOM 42 HD1 PHE A 4 -13.727 -22.188 21.677 1.00 0.00 H ATOM 43 HD2 PHE A 4 -10.786 -19.105 22.225 1.00 0.00 H ATOM 44 HE1 PHE A 4 -12.687 -23.505 23.502 1.00 0.00 H ATOM 45 HE2 PHE A 4 -9.746 -20.422 24.050 1.00 0.00 H ATOM 46 HZ PHE A 4 -10.695 -22.622 24.689 1.00 0.00 H ATOM 47 N LEU A 5 -15.691 -19.498 19.664 1.00 0.00 N ATOM 48 CA LEU A 5 -16.984 -19.998 19.212 1.00 0.00 C ATOM 49 C LEU A 5 -18.012 -18.871 19.180 1.00 0.00 C ATOM 50 O LEU A 5 -18.608 -18.591 18.140 1.00 0.00 O ATOM 51 CB LEU A 5 -17.471 -21.108 20.146 1.00 0.00 C ATOM 52 CG LEU A 5 -18.350 -22.084 19.365 1.00 0.00 C ATOM 53 CD1 LEU A 5 -18.532 -23.370 20.173 1.00 0.00 C ATOM 54 CD2 LEU A 5 -19.718 -21.446 19.111 1.00 0.00 C ATOM 55 H LEU A 5 -15.015 -19.245 19.002 1.00 0.00 H ATOM 56 HA LEU A 5 -16.876 -20.402 18.217 1.00 0.00 H ATOM 57 HB2 LEU A 5 -16.620 -21.635 20.552 1.00 0.00 H ATOM 58 HB3 LEU A 5 -18.045 -20.675 20.952 1.00 0.00 H ATOM 59 HG LEU A 5 -17.878 -22.317 18.420 1.00 0.00 H ATOM 60 HD11 LEU A 5 -18.802 -23.121 21.189 1.00 0.00 H ATOM 61 HD12 LEU A 5 -17.608 -23.928 20.173 1.00 0.00 H ATOM 62 HD13 LEU A 5 -19.314 -23.967 19.729 1.00 0.00 H ATOM 63 HD21 LEU A 5 -19.626 -20.691 18.343 1.00 0.00 H ATOM 64 HD22 LEU A 5 -20.078 -20.990 20.022 1.00 0.00 H ATOM 65 HD23 LEU A 5 -20.415 -22.205 18.788 1.00 0.00 H ATOM 66 N LEU A 6 -18.214 -18.228 20.325 1.00 0.00 N ATOM 67 CA LEU A 6 -19.164 -17.124 20.413 1.00 0.00 C ATOM 68 C LEU A 6 -18.443 -15.786 20.281 1.00 0.00 C ATOM 69 O LEU A 6 -19.121 -14.785 20.117 1.00 0.00 O ATOM 70 CB LEU A 6 -19.905 -17.177 21.751 1.00 0.00 C ATOM 71 CG LEU A 6 -19.004 -16.622 22.856 1.00 0.00 C ATOM 72 CD1 LEU A 6 -19.706 -16.767 24.207 1.00 0.00 C ATOM 73 CD2 LEU A 6 -17.687 -17.401 22.879 1.00 0.00 C ATOM 74 H LEU A 6 -17.718 -18.500 21.125 1.00 0.00 H ATOM 75 HA LEU A 6 -19.882 -17.216 19.613 1.00 0.00 H ATOM 76 HB2 LEU A 6 -20.805 -16.585 21.686 1.00 0.00 H ATOM 77 HB3 LEU A 6 -20.162 -18.201 21.979 1.00 0.00 H ATOM 78 HG LEU A 6 -18.804 -15.577 22.665 1.00 0.00 H ATOM 79 HD11 LEU A 6 -19.113 -16.289 24.973 1.00 0.00 H ATOM 80 HD12 LEU A 6 -19.820 -17.814 24.443 1.00 0.00 H ATOM 81 HD13 LEU A 6 -20.678 -16.299 24.160 1.00 0.00 H ATOM 82 HD21 LEU A 6 -17.080 -17.107 22.035 1.00 0.00 H ATOM 83 HD22 LEU A 6 -17.894 -18.460 22.822 1.00 0.00 H ATOM 84 HD23 LEU A 6 -17.158 -17.187 23.796 1.00 0.00 H TER 85 LEU A 6 ENDMDL MODEL 9 HETATM 1 C ACE A 1 -14.464 -12.838 18.771 1.00 0.00 C HETATM 2 O ACE A 1 -15.524 -12.507 19.301 1.00 0.00 O HETATM 3 CH3 ACE A 1 -13.886 -12.034 17.612 1.00 0.00 C HETATM 4 H1 ACE A 1 -13.858 -12.650 16.725 1.00 0.00 H HETATM 5 H2 ACE A 1 -12.885 -11.714 17.859 1.00 0.00 H HETATM 6 H3 ACE A 1 -14.507 -11.169 17.429 1.00 0.00 H ATOM 7 N CYS A 2 -13.761 -13.897 19.159 1.00 0.00 N ATOM 8 CA CYS A 2 -14.214 -14.742 20.257 1.00 0.00 C ATOM 9 C CYS A 2 -13.149 -15.773 20.624 1.00 0.00 C ATOM 10 O CYS A 2 -12.186 -15.987 19.888 1.00 0.00 O ATOM 11 CB CYS A 2 -15.509 -15.457 19.866 1.00 0.00 C ATOM 12 SG CYS A 2 -16.310 -16.110 21.351 1.00 0.00 S ATOM 13 H CYS A 2 -12.922 -14.112 18.701 1.00 0.00 H ATOM 14 HA CYS A 2 -14.405 -14.123 21.121 1.00 0.00 H ATOM 15 HB2 CYS A 2 -16.172 -14.758 19.377 1.00 0.00 H ATOM 16 HB3 CYS A 2 -15.282 -16.270 19.192 1.00 0.00 H ATOM 17 N ALA A 3 -13.339 -16.415 21.773 1.00 0.00 N ATOM 18 CA ALA A 3 -12.398 -17.427 22.236 1.00 0.00 C ATOM 19 C ALA A 3 -13.098 -18.438 23.138 1.00 0.00 C ATOM 20 O ALA A 3 -12.883 -18.455 24.350 1.00 0.00 O ATOM 21 CB ALA A 3 -11.252 -16.764 23.002 1.00 0.00 C ATOM 22 H ALA A 3 -14.126 -16.204 22.318 1.00 0.00 H ATOM 23 HA ALA A 3 -11.991 -17.945 21.380 1.00 0.00 H ATOM 24 HB1 ALA A 3 -10.718 -17.512 23.569 1.00 0.00 H ATOM 25 HB2 ALA A 3 -11.652 -16.019 23.674 1.00 0.00 H ATOM 26 HB3 ALA A 3 -10.578 -16.292 22.302 1.00 0.00 H ATOM 27 N PHE A 4 -13.937 -19.277 22.540 1.00 0.00 N ATOM 28 CA PHE A 4 -14.158 -19.222 21.099 1.00 0.00 C ATOM 29 C PHE A 4 -15.583 -19.650 20.759 1.00 0.00 C ATOM 30 O PHE A 4 -16.389 -19.919 21.650 1.00 0.00 O ATOM 31 CB PHE A 4 -13.164 -20.136 20.382 1.00 0.00 C ATOM 32 CG PHE A 4 -12.149 -20.653 21.374 1.00 0.00 C ATOM 33 CD1 PHE A 4 -12.548 -21.523 22.395 1.00 0.00 C ATOM 34 CD2 PHE A 4 -10.809 -20.261 21.271 1.00 0.00 C ATOM 35 CE1 PHE A 4 -11.607 -22.001 23.315 1.00 0.00 C ATOM 36 CE2 PHE A 4 -9.868 -20.740 22.190 1.00 0.00 C ATOM 37 CZ PHE A 4 -10.267 -21.609 23.212 1.00 0.00 C ATOM 38 H PHE A 4 -14.414 -19.944 23.075 1.00 0.00 H ATOM 39 HA PHE A 4 -14.006 -18.209 20.760 1.00 0.00 H ATOM 40 HB2 PHE A 4 -13.693 -20.969 19.942 1.00 0.00 H ATOM 41 HB3 PHE A 4 -12.658 -19.580 19.607 1.00 0.00 H ATOM 42 HD1 PHE A 4 -13.582 -21.824 22.475 1.00 0.00 H ATOM 43 HD2 PHE A 4 -10.501 -19.590 20.483 1.00 0.00 H ATOM 44 HE1 PHE A 4 -11.915 -22.672 24.103 1.00 0.00 H ATOM 45 HE2 PHE A 4 -8.834 -20.438 22.111 1.00 0.00 H ATOM 46 HZ PHE A 4 -9.541 -21.979 23.921 1.00 0.00 H ATOM 47 N LEU A 5 -15.885 -19.710 19.466 1.00 0.00 N ATOM 48 CA LEU A 5 -17.216 -20.102 19.021 1.00 0.00 C ATOM 49 C LEU A 5 -18.180 -18.922 19.106 1.00 0.00 C ATOM 50 O LEU A 5 -19.101 -18.800 18.299 1.00 0.00 O ATOM 51 CB LEU A 5 -17.740 -21.251 19.884 1.00 0.00 C ATOM 52 CG LEU A 5 -18.648 -22.149 19.044 1.00 0.00 C ATOM 53 CD1 LEU A 5 -19.017 -23.398 19.846 1.00 0.00 C ATOM 54 CD2 LEU A 5 -19.923 -21.384 18.680 1.00 0.00 C ATOM 55 H LEU A 5 -15.200 -19.488 18.801 1.00 0.00 H ATOM 56 HA LEU A 5 -17.160 -20.434 17.995 1.00 0.00 H ATOM 57 HB2 LEU A 5 -16.905 -21.829 20.257 1.00 0.00 H ATOM 58 HB3 LEU A 5 -18.300 -20.852 20.716 1.00 0.00 H ATOM 59 HG LEU A 5 -18.131 -22.441 18.142 1.00 0.00 H ATOM 60 HD11 LEU A 5 -18.138 -24.011 19.981 1.00 0.00 H ATOM 61 HD12 LEU A 5 -19.770 -23.961 19.312 1.00 0.00 H ATOM 62 HD13 LEU A 5 -19.403 -23.106 20.811 1.00 0.00 H ATOM 63 HD21 LEU A 5 -20.755 -22.072 18.633 1.00 0.00 H ATOM 64 HD22 LEU A 5 -19.795 -20.909 17.719 1.00 0.00 H ATOM 65 HD23 LEU A 5 -20.119 -20.633 19.431 1.00 0.00 H ATOM 66 N LEU A 6 -17.958 -18.054 20.088 1.00 0.00 N ATOM 67 CA LEU A 6 -18.808 -16.883 20.265 1.00 0.00 C ATOM 68 C LEU A 6 -18.057 -15.782 21.007 1.00 0.00 C ATOM 69 O LEU A 6 -18.464 -14.637 20.899 1.00 0.00 O ATOM 70 CB LEU A 6 -20.065 -17.264 21.051 1.00 0.00 C ATOM 71 CG LEU A 6 -19.695 -17.527 22.511 1.00 0.00 C ATOM 72 CD1 LEU A 6 -20.049 -16.304 23.357 1.00 0.00 C ATOM 73 CD2 LEU A 6 -20.472 -18.743 23.022 1.00 0.00 C ATOM 74 H LEU A 6 -17.210 -18.204 20.704 1.00 0.00 H ATOM 75 HA LEU A 6 -19.103 -16.513 19.295 1.00 0.00 H ATOM 76 HB2 LEU A 6 -20.780 -16.456 21.000 1.00 0.00 H ATOM 77 HB3 LEU A 6 -20.499 -18.156 20.625 1.00 0.00 H ATOM 78 HG LEU A 6 -18.634 -17.721 22.584 1.00 0.00 H ATOM 79 HD11 LEU A 6 -19.533 -16.359 24.304 1.00 0.00 H ATOM 80 HD12 LEU A 6 -21.115 -16.281 23.529 1.00 0.00 H ATOM 81 HD13 LEU A 6 -19.749 -15.406 22.836 1.00 0.00 H ATOM 82 HD21 LEU A 6 -20.315 -18.849 24.085 1.00 0.00 H ATOM 83 HD22 LEU A 6 -20.126 -19.631 22.515 1.00 0.00 H ATOM 84 HD23 LEU A 6 -21.525 -18.603 22.826 1.00 0.00 H TER 85 LEU A 6 ENDMDL MODEL 10 HETATM 1 C ACE A 1 -15.261 -13.550 17.983 1.00 0.00 C HETATM 2 O ACE A 1 -15.973 -12.720 18.548 1.00 0.00 O HETATM 3 CH3 ACE A 1 -15.068 -13.515 16.471 1.00 0.00 C HETATM 4 H1 ACE A 1 -15.933 -13.062 16.009 1.00 0.00 H HETATM 5 H2 ACE A 1 -14.948 -14.522 16.100 1.00 0.00 H HETATM 6 H3 ACE A 1 -14.188 -12.936 16.234 1.00 0.00 H ATOM 7 N CYS A 2 -14.620 -14.517 18.634 1.00 0.00 N ATOM 8 CA CYS A 2 -14.728 -14.651 20.082 1.00 0.00 C ATOM 9 C CYS A 2 -13.488 -15.314 20.669 1.00 0.00 C ATOM 10 O CYS A 2 -12.382 -15.212 20.139 1.00 0.00 O ATOM 11 CB CYS A 2 -15.943 -15.511 20.438 1.00 0.00 C ATOM 12 SG CYS A 2 -17.332 -15.068 19.365 1.00 0.00 S ATOM 13 H CYS A 2 -14.067 -15.151 18.131 1.00 0.00 H ATOM 14 HA CYS A 2 -14.857 -13.671 20.516 1.00 0.00 H ATOM 15 HB2 CYS A 2 -15.699 -16.554 20.298 1.00 0.00 H ATOM 16 HB3 CYS A 2 -16.215 -15.340 21.468 1.00 0.00 H ATOM 17 N ALA A 3 -13.698 -16.018 21.776 1.00 0.00 N ATOM 18 CA ALA A 3 -12.608 -16.725 22.439 1.00 0.00 C ATOM 19 C ALA A 3 -13.154 -17.824 23.344 1.00 0.00 C ATOM 20 O ALA A 3 -13.025 -17.756 24.567 1.00 0.00 O ATOM 21 CB ALA A 3 -11.777 -15.744 23.267 1.00 0.00 C ATOM 22 H ALA A 3 -14.601 -16.064 22.154 1.00 0.00 H ATOM 23 HA ALA A 3 -11.973 -17.172 21.688 1.00 0.00 H ATOM 24 HB1 ALA A 3 -10.898 -16.246 23.645 1.00 0.00 H ATOM 25 HB2 ALA A 3 -12.368 -15.382 24.096 1.00 0.00 H ATOM 26 HB3 ALA A 3 -11.479 -14.912 22.648 1.00 0.00 H ATOM 27 N PHE A 4 -13.763 -18.837 22.736 1.00 0.00 N ATOM 28 CA PHE A 4 -13.891 -18.877 21.283 1.00 0.00 C ATOM 29 C PHE A 4 -15.233 -19.482 20.880 1.00 0.00 C ATOM 30 O PHE A 4 -15.911 -20.109 21.694 1.00 0.00 O ATOM 31 CB PHE A 4 -12.754 -19.705 20.681 1.00 0.00 C ATOM 32 CG PHE A 4 -12.570 -20.969 21.487 1.00 0.00 C ATOM 33 CD1 PHE A 4 -11.991 -20.908 22.760 1.00 0.00 C ATOM 34 CD2 PHE A 4 -12.978 -22.200 20.961 1.00 0.00 C ATOM 35 CE1 PHE A 4 -11.820 -22.080 23.507 1.00 0.00 C ATOM 36 CE2 PHE A 4 -12.807 -23.371 21.708 1.00 0.00 C ATOM 37 CZ PHE A 4 -12.228 -23.312 22.981 1.00 0.00 C ATOM 38 H PHE A 4 -14.133 -19.568 23.272 1.00 0.00 H ATOM 39 HA PHE A 4 -13.831 -17.871 20.898 1.00 0.00 H ATOM 40 HB2 PHE A 4 -12.997 -19.960 19.660 1.00 0.00 H ATOM 41 HB3 PHE A 4 -11.840 -19.129 20.701 1.00 0.00 H ATOM 42 HD1 PHE A 4 -11.676 -19.959 23.167 1.00 0.00 H ATOM 43 HD2 PHE A 4 -13.425 -22.246 19.979 1.00 0.00 H ATOM 44 HE1 PHE A 4 -11.374 -22.034 24.490 1.00 0.00 H ATOM 45 HE2 PHE A 4 -13.122 -24.321 21.302 1.00 0.00 H ATOM 46 HZ PHE A 4 -12.096 -24.216 23.557 1.00 0.00 H ATOM 47 N LEU A 5 -15.608 -19.289 19.620 1.00 0.00 N ATOM 48 CA LEU A 5 -16.868 -19.825 19.119 1.00 0.00 C ATOM 49 C LEU A 5 -18.050 -19.127 19.786 1.00 0.00 C ATOM 50 O LEU A 5 -18.991 -19.777 20.238 1.00 0.00 O ATOM 51 CB LEU A 5 -16.942 -21.328 19.390 1.00 0.00 C ATOM 52 CG LEU A 5 -17.721 -22.012 18.265 1.00 0.00 C ATOM 53 CD1 LEU A 5 -17.499 -23.524 18.337 1.00 0.00 C ATOM 54 CD2 LEU A 5 -19.213 -21.709 18.422 1.00 0.00 C ATOM 55 H LEU A 5 -15.027 -18.780 19.017 1.00 0.00 H ATOM 56 HA LEU A 5 -16.920 -19.660 18.053 1.00 0.00 H ATOM 57 HB2 LEU A 5 -15.942 -21.734 19.436 1.00 0.00 H ATOM 58 HB3 LEU A 5 -17.444 -21.501 20.330 1.00 0.00 H ATOM 59 HG LEU A 5 -17.374 -21.643 17.311 1.00 0.00 H ATOM 60 HD11 LEU A 5 -17.645 -23.862 19.351 1.00 0.00 H ATOM 61 HD12 LEU A 5 -16.493 -23.755 18.021 1.00 0.00 H ATOM 62 HD13 LEU A 5 -18.204 -24.022 17.687 1.00 0.00 H ATOM 63 HD21 LEU A 5 -19.781 -22.344 17.758 1.00 0.00 H ATOM 64 HD22 LEU A 5 -19.398 -20.674 18.176 1.00 0.00 H ATOM 65 HD23 LEU A 5 -19.513 -21.896 19.443 1.00 0.00 H ATOM 66 N LEU A 6 -17.991 -17.800 19.842 1.00 0.00 N ATOM 67 CA LEU A 6 -19.067 -17.024 20.448 1.00 0.00 C ATOM 68 C LEU A 6 -18.753 -15.533 20.384 1.00 0.00 C ATOM 69 O LEU A 6 -19.667 -14.747 20.570 1.00 0.00 O ATOM 70 CB LEU A 6 -19.256 -17.445 21.907 1.00 0.00 C ATOM 71 CG LEU A 6 -17.912 -17.388 22.634 1.00 0.00 C ATOM 72 CD1 LEU A 6 -17.812 -16.081 23.422 1.00 0.00 C ATOM 73 CD2 LEU A 6 -17.803 -18.571 23.597 1.00 0.00 C ATOM 74 H LEU A 6 -17.213 -17.335 19.469 1.00 0.00 H ATOM 75 HA LEU A 6 -19.983 -17.214 19.910 1.00 0.00 H ATOM 76 HB2 LEU A 6 -19.955 -16.774 22.387 1.00 0.00 H ATOM 77 HB3 LEU A 6 -19.640 -18.453 21.944 1.00 0.00 H ATOM 78 HG LEU A 6 -17.110 -17.434 21.911 1.00 0.00 H ATOM 79 HD11 LEU A 6 -18.144 -15.260 22.803 1.00 0.00 H ATOM 80 HD12 LEU A 6 -16.787 -15.916 23.719 1.00 0.00 H ATOM 81 HD13 LEU A 6 -18.437 -16.142 24.301 1.00 0.00 H ATOM 82 HD21 LEU A 6 -16.913 -18.466 24.199 1.00 0.00 H ATOM 83 HD22 LEU A 6 -17.750 -19.491 23.033 1.00 0.00 H ATOM 84 HD23 LEU A 6 -18.671 -18.594 24.240 1.00 0.00 H TER 85 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 68 CONECT 68 12 MASTER 101 0 1 0 0 0 0 6 41 1 9 1 END