cobot-io-0.1.4.3: test/PDB/BondsRestoring/THR_3.pdb
HEADER TRANSFERASE 02-JUL-07 2JIV
REMARK 4 2JIV COMPLIES WITH FORMAT V. 3.30,
REMARK 888
REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC)
TITLE CRYSTAL STRUCTURE OF EGFR KINASE DOMAIN T790M MUTATION IN
TITLE 2 COMPEX WITH HKI-272
EXPDTA X-RAY DIFFRACTION
REMARK 2 RESOLUTION. 3.50 ANGSTROMS
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
REMARK 350 BIOMOLECULE: 2
REMARK 350 APPLY THE FOLLOWING TO CHAINS: B
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 56.087 98.989 73.326 90.00 109.94 90.00 P 1 21 1 4
MODEL 1
ATOM 1 N THR A 702 17.252 -5.273 3.577 1.00 39.05 N1+
ATOM 2 CA THR A 702 16.468 -5.032 2.352 1.00 38.59 C
ATOM 3 C THR A 702 15.106 -5.730 2.433 1.00 38.18 C
ATOM 4 O THR A 702 14.991 -6.772 3.077 1.00 38.22 O
ATOM 5 CB THR A 702 17.243 -5.497 1.122 1.00 0.00 C
ATOM 6 OG1 THR A 702 17.245 -4.449 0.147 1.00 0.00 O
ATOM 7 CG2 THR A 702 16.666 -6.766 0.483 1.00 0.00 C
ATOM 8 H1 THR A 702 18.145 -4.806 3.503 1.00 0.00 H
ATOM 9 H2 THR A 702 16.749 -4.914 4.375 1.00 0.00 H
ATOM 10 H3 THR A 702 17.401 -6.265 3.692 1.00 0.00 H
ATOM 11 HA THR A 702 16.297 -3.959 2.261 1.00 0.00 H
ATOM 12 HB THR A 702 18.261 -5.758 1.412 1.00 0.00 H
ATOM 13 HG1 THR A 702 17.731 -4.735 -0.630 1.00 0.00 H
ATOM 14 HG21 THR A 702 17.265 -7.041 -0.385 1.00 0.00 H
ATOM 15 HG22 THR A 702 16.684 -7.580 1.208 1.00 0.00 H
ATOM 16 HG23 THR A 702 15.638 -6.581 0.170 1.00 0.00 H
ATOM 17 N THR A 703 14.094 -5.132 1.779 1.00 0.00 N
ATOM 18 CA THR A 703 12.691 -5.557 1.687 1.00 0.00 C
ATOM 19 C THR A 703 11.838 -5.067 2.867 1.00 0.00 C
ATOM 20 O THR A 703 12.356 -4.855 3.964 1.00 0.00 O
ATOM 21 CB THR A 703 12.517 -7.039 1.368 1.00 0.00 C
ATOM 22 OG1 THR A 703 12.558 -7.219 -0.052 1.00 0.00 O
ATOM 23 CG2 THR A 703 11.206 -7.627 1.902 1.00 0.00 C
ATOM 24 H THR A 703 14.258 -4.278 1.267 1.00 0.00 H
ATOM 25 HA THR A 703 12.295 -5.033 0.816 1.00 0.00 H
ATOM 26 HB THR A 703 13.308 -7.611 1.853 1.00 0.00 H
ATOM 27 HG1 THR A 703 12.449 -8.149 -0.261 1.00 0.00 H
ATOM 28 HG21 THR A 703 11.147 -8.684 1.640 1.00 0.00 H
ATOM 29 HG22 THR A 703 11.174 -7.520 2.987 1.00 0.00 H
ATOM 30 HG23 THR A 703 10.362 -7.097 1.461 1.00 0.00 H
ATOM 31 N THR A 704 10.530 -4.890 2.610 1.00 0.00 N
ATOM 32 CA THR A 704 9.475 -4.435 3.521 1.00 0.00 C
ATOM 33 C THR A 704 9.394 -2.904 3.568 1.00 0.00 C
ATOM 34 O THR A 704 8.707 -2.346 2.684 1.00 0.00 O
ATOM 35 OXT THR A 704 10.031 -2.315 4.469 1.00 0.00 O1-
ATOM 36 CB THR A 704 9.479 -5.131 4.879 1.00 0.00 C
ATOM 37 OG1 THR A 704 8.197 -5.728 5.101 1.00 0.00 O
ATOM 38 CG2 THR A 704 9.793 -4.187 6.046 1.00 0.00 C
ATOM 39 H THR A 704 10.166 -5.080 1.687 1.00 0.00 H
ATOM 40 HA THR A 704 8.544 -4.750 3.049 1.00 0.00 H
ATOM 41 HB THR A 704 10.266 -5.885 4.899 1.00 0.00 H
ATOM 42 HG1 THR A 704 8.192 -6.168 5.954 1.00 0.00 H
ATOM 43 HG21 THR A 704 9.780 -4.748 6.981 1.00 0.00 H
ATOM 44 HG22 THR A 704 10.779 -3.746 5.902 1.00 0.00 H
ATOM 45 HG23 THR A 704 9.044 -3.396 6.086 1.00 0.00 H
ENDMDL
END