cobot-io-0.1.4.3: test/PDB/BondsRestoring/VAL_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 VAL A 702 17.252 -5.273 3.577 1.00 39.05 N1+
ATOM 2 CA VAL A 702 16.468 -5.032 2.352 1.00 38.59 C
ATOM 3 C VAL A 702 15.106 -5.730 2.433 1.00 38.18 C
ATOM 4 O VAL A 702 14.991 -6.772 3.077 1.00 38.22 O
ATOM 5 CB VAL A 702 17.243 -5.497 1.122 1.00 0.00 C
ATOM 6 CG1 VAL A 702 17.245 -4.377 0.080 1.00 0.00 C
ATOM 7 CG2 VAL A 702 18.695 -5.867 1.456 1.00 0.00 C
ATOM 8 H1 VAL A 702 18.145 -4.806 3.503 1.00 0.00 H
ATOM 9 H2 VAL A 702 16.749 -4.914 4.375 1.00 0.00 H
ATOM 10 H3 VAL A 702 17.401 -6.265 3.692 1.00 0.00 H
ATOM 11 HA VAL A 702 16.297 -3.959 2.261 1.00 0.00 H
ATOM 12 HB VAL A 702 16.745 -6.371 0.701 1.00 0.00 H
ATOM 13 HG11 VAL A 702 16.218 -4.107 -0.165 1.00 0.00 H
ATOM 14 HG12 VAL A 702 17.764 -3.507 0.483 1.00 0.00 H
ATOM 15 HG13 VAL A 702 17.755 -4.719 -0.820 1.00 0.00 H
ATOM 16 HG21 VAL A 702 18.706 -6.665 2.199 1.00 0.00 H
ATOM 17 HG22 VAL A 702 19.202 -6.206 0.553 1.00 0.00 H
ATOM 18 HG23 VAL A 702 19.210 -4.993 1.856 1.00 0.00 H
ATOM 19 N VAL A 703 14.094 -5.132 1.779 1.00 0.00 N
ATOM 20 CA VAL A 703 12.691 -5.557 1.687 1.00 0.00 C
ATOM 21 C VAL A 703 11.838 -5.067 2.867 1.00 0.00 C
ATOM 22 O VAL A 703 12.356 -4.855 3.964 1.00 0.00 O
ATOM 23 CB VAL A 703 12.517 -7.039 1.368 1.00 0.00 C
ATOM 24 CG1 VAL A 703 12.561 -7.231 -0.150 1.00 0.00 C
ATOM 25 CG2 VAL A 703 13.611 -7.904 2.009 1.00 0.00 C
ATOM 26 H VAL A 703 14.258 -4.278 1.267 1.00 0.00 H
ATOM 27 HA VAL A 703 12.295 -5.033 0.816 1.00 0.00 H
ATOM 28 HB VAL A 703 11.546 -7.368 1.737 1.00 0.00 H
ATOM 29 HG11 VAL A 703 11.787 -6.621 -0.616 1.00 0.00 H
ATOM 30 HG12 VAL A 703 13.538 -6.929 -0.527 1.00 0.00 H
ATOM 31 HG13 VAL A 703 12.388 -8.280 -0.389 1.00 0.00 H
ATOM 32 HG21 VAL A 703 13.589 -7.775 3.091 1.00 0.00 H
ATOM 33 HG22 VAL A 703 13.436 -8.952 1.765 1.00 0.00 H
ATOM 34 HG23 VAL A 703 14.586 -7.600 1.627 1.00 0.00 H
ATOM 35 N VAL A 704 10.530 -4.890 2.610 1.00 0.00 N
ATOM 36 CA VAL A 704 9.475 -4.435 3.521 1.00 0.00 C
ATOM 37 C VAL A 704 9.394 -2.904 3.568 1.00 0.00 C
ATOM 38 O VAL A 704 8.707 -2.346 2.684 1.00 0.00 O
ATOM 39 OXT VAL A 704 10.031 -2.315 4.469 1.00 0.00 O1-
ATOM 40 CB VAL A 704 9.479 -5.131 4.879 1.00 0.00 C
ATOM 41 CG1 VAL A 704 8.109 -5.769 5.116 1.00 0.00 C
ATOM 42 CG2 VAL A 704 10.557 -6.220 4.971 1.00 0.00 C
ATOM 43 H VAL A 704 10.166 -5.080 1.687 1.00 0.00 H
ATOM 44 HA VAL A 704 8.544 -4.750 3.049 1.00 0.00 H
ATOM 45 HB VAL A 704 9.662 -4.388 5.655 1.00 0.00 H
ATOM 46 HG11 VAL A 704 7.336 -5.004 5.054 1.00 0.00 H
ATOM 47 HG12 VAL A 704 7.927 -6.532 4.360 1.00 0.00 H
ATOM 48 HG13 VAL A 704 8.088 -6.227 6.106 1.00 0.00 H
ATOM 49 HG21 VAL A 704 11.538 -5.776 4.803 1.00 0.00 H
ATOM 50 HG22 VAL A 704 10.530 -6.677 5.960 1.00 0.00 H
ATOM 51 HG23 VAL A 704 10.369 -6.982 4.214 1.00 0.00 H
ENDMDL
END