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Add missing PDB file required for testing
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martimunicoy committed Sep 8, 2020
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35 changes: 35 additions & 0 deletions offpele/data/ligands/BNZ_without_connectivity.pdb
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HEADER HYDROLASE 16-AUG-14 4W52
REMARK 4 4W52 COMPLIES WITH FORMAT V. 3.30,
REMARK 888
REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC)
TITLE T4 LYSOZYME L99A WITH BENZENE BOUND
EXPDTA X-RAY DIFFRACTION
REMARK 2 RESOLUTION. 1.50 ANGSTROMS
REMARK 3 R VALUE : 0.165000
REMARK 3 FREE R VALUE : 0.182000
REMARK 200 TEMPERATURE (KELVIN) : 100.00
REMARK 200 PH : 7.50
REMARK 350 BIOMOLECULE: 1
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.000000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.000000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.000000
CRYST1 60.350 60.350 96.610 90.00 90.00 120.00 P 32 2 1 6
HET BNZ L 1 12
HETNAM BNZ BENZENE
FORMUL 1 BNZ C6 H6
MODEL 1
HETATM 1 C1 BNZ L 1 -32.969 6.196 2.877 0.70 15.06 C
HETATM 2 C2 BNZ L 1 -32.945 7.046 3.973 0.70 12.84 C
HETATM 3 C3 BNZ L 1 -33.719 6.798 5.113 0.70 12.24 C
HETATM 4 C4 BNZ L 1 -34.540 5.680 5.143 0.70 13.09 C
HETATM 5 C5 BNZ L 1 -34.545 4.825 4.044 0.70 12.54 C
HETATM 6 C6 BNZ L 1 -33.787 5.069 2.915 0.70 14.23 C
HETATM 7 H1 BNZ L 1 -32.360 6.413 2.012 1.00 0.00 H
HETATM 8 H2 BNZ L 1 -32.318 7.925 3.961 1.00 0.00 H
HETATM 9 H3 BNZ L 1 -33.672 7.473 5.955 1.00 0.00 H
HETATM 10 H4 BNZ L 1 -35.158 5.487 6.007 1.00 0.00 H
HETATM 11 H5 BNZ L 1 -35.156 3.935 4.055 1.00 0.00 H
HETATM 12 H6 BNZ L 1 -33.823 4.399 2.069 1.00 0.00 H
ENDMDL
END

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