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10fbd483bb
* Add parameter to skip proximity bonding during PDB reading * Test proximityBonding flag * Remove multivalent Hs and bonds to metals in PDB * Add tests for multivalent Hs and metal unbinding * Remove covalent bonds to waters * Test unbinding of HOHs * Refactor funxtions * Rename flag for cosistency * Include flavor in double bond perception * Add metalorganic test (APW ligand) * Validate input foe IsBlacklistedPair and minor changes.
40 lines
2.9 KiB
Plaintext
40 lines
2.9 KiB
Plaintext
HEADER TRANSFERASE 10-FEB-06 2DEJ
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ATOM 1 N SER A 105 27.744 28.037 21.932 1.00 10.89 N
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ATOM 2 CA SER A 105 26.468 27.928 21.215 1.00 11.54 C
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ATOM 3 C SER A 105 26.046 26.467 21.029 1.00 10.50 C
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ATOM 4 O SER A 105 24.952 26.081 21.449 1.00 9.86 O
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ATOM 5 CB SER A 105 26.545 28.633 19.848 1.00 12.54 C
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ATOM 6 OG SER A 105 27.764 28.305 19.181 1.00 16.88 O
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TER 7 SER A 105
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HETATM 8 MG APW A 402 29.717 29.386 18.759 1.00 26.62 Mg
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HETATM 9 O2A APW A 402 28.749 31.125 19.304 1.00 27.02 O
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HETATM 10 PA APW A 402 29.072 31.992 20.626 1.00 27.42 P
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HETATM 11 O1A APW A 402 28.872 33.540 20.320 1.00 27.94 O
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HETATM 12 O3A APW A 402 30.541 31.675 21.324 1.00 26.44 O
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HETATM 13 PB APW A 402 31.542 30.367 21.265 1.00 24.33 P
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HETATM 14 O1B APW A 402 32.137 30.159 22.606 1.00 29.95 O
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HETATM 15 O2B APW A 402 30.561 29.366 20.662 1.00 25.87 O
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HETATM 16 N3B APW A 402 32.772 30.789 20.108 1.00 29.13 N
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HETATM 17 O5' APW A 402 27.989 31.483 21.700 1.00 27.27 O
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HETATM 18 C5' APW A 402 27.945 32.109 22.975 1.00 26.07 C
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HETATM 19 C4' APW A 402 26.496 32.415 23.266 1.00 25.75 C
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HETATM 20 C3' APW A 402 26.364 33.211 24.545 1.00 26.19 C
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HETATM 21 O3' APW A 402 26.605 34.593 24.300 1.00 27.01 O
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HETATM 22 C2' APW A 402 24.934 32.914 24.931 1.00 25.52 C
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HETATM 23 O2' APW A 402 24.034 33.738 24.188 1.00 25.50 O
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HETATM 24 C1' APW A 402 24.772 31.454 24.525 1.00 24.47 C
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HETATM 25 O4' APW A 402 25.717 31.226 23.468 1.00 25.14 O
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HETATM 26 N9 APW A 402 25.131 30.642 25.709 1.00 24.80 N
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HETATM 27 C4 APW A 402 24.567 30.740 26.918 1.00 23.14 C
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HETATM 28 C5 APW A 402 25.249 29.764 27.776 1.00 23.74 C
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HETATM 29 N7 APW A 402 26.168 29.151 27.009 1.00 23.34 N
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HETATM 30 C8 APW A 402 26.088 29.696 25.766 1.00 23.92 C
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HETATM 31 N3 APW A 402 23.579 31.490 27.452 1.00 24.46 N
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HETATM 32 C2 APW A 402 23.229 31.339 28.745 1.00 22.69 C
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HETATM 33 N1 APW A 402 23.806 30.467 29.590 1.00 24.08 N
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HETATM 34 C6 APW A 402 24.805 29.654 29.182 1.00 24.19 C
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HETATM 35 N6 APW A 402 25.400 28.773 30.025 1.00 25.13 N
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HETATM 36 O HOH A1194 28.678 29.521 16.829 1.00 32.96 O
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HETATM 37 O AHOH A1326 31.800 27.850 17.809 0.50 19.02 O
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HETATM 38 O BHOH A1326 32.946 28.569 19.095 0.50 13.76 O
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END |