cobot-io-0.1.4.3: test/PDB/BondsRestoring/ILE_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 ILE A 702 17.252 -5.273 3.577 1.00 39.05 N1+
ATOM 2 CA ILE A 702 16.468 -5.032 2.352 1.00 38.59 C
ATOM 3 C ILE A 702 15.106 -5.730 2.433 1.00 38.18 C
ATOM 4 O ILE A 702 14.991 -6.772 3.077 1.00 38.22 O
ATOM 5 CB ILE A 702 17.243 -5.497 1.122 1.00 0.00 C
ATOM 6 CG1 ILE A 702 17.277 -4.404 0.035 1.00 0.00 C
ATOM 7 CG2 ILE A 702 16.670 -6.816 0.574 1.00 0.00 C
ATOM 8 CD1 ILE A 702 18.023 -4.705 -1.275 1.00 0.00 C
ATOM 9 H1 ILE A 702 18.145 -4.806 3.503 1.00 0.00 H
ATOM 10 H2 ILE A 702 16.749 -4.914 4.375 1.00 0.00 H
ATOM 11 H3 ILE A 702 17.401 -6.265 3.692 1.00 0.00 H
ATOM 12 HA ILE A 702 16.297 -3.959 2.261 1.00 0.00 H
ATOM 13 HB ILE A 702 18.271 -5.688 1.432 1.00 0.00 H
ATOM 14 HG13 ILE A 702 17.672 -3.484 0.467 1.00 0.00 H
ATOM 15 HG12 ILE A 702 16.257 -4.099 -0.197 1.00 0.00 H
ATOM 16 HG21 ILE A 702 17.241 -7.125 -0.302 1.00 0.00 H
ATOM 17 HG22 ILE A 702 16.736 -7.588 1.340 1.00 0.00 H
ATOM 18 HG23 ILE A 702 15.627 -6.671 0.293 1.00 0.00 H
ATOM 19 HD11 ILE A 702 17.958 -3.842 -1.937 1.00 0.00 H
ATOM 20 HD12 ILE A 702 19.069 -4.918 -1.057 1.00 0.00 H
ATOM 21 HD13 ILE A 702 17.570 -5.570 -1.760 1.00 0.00 H
ATOM 22 N ILE A 703 14.094 -5.132 1.779 1.00 0.00 N
ATOM 23 CA ILE A 703 12.691 -5.557 1.687 1.00 0.00 C
ATOM 24 C ILE A 703 11.838 -5.067 2.867 1.00 0.00 C
ATOM 25 O ILE A 703 12.356 -4.855 3.964 1.00 0.00 O
ATOM 26 CB ILE A 703 12.517 -7.039 1.368 1.00 0.00 C
ATOM 27 CG1 ILE A 703 12.553 -7.292 -0.154 1.00 0.00 C
ATOM 28 CG2 ILE A 703 11.227 -7.593 1.998 1.00 0.00 C
ATOM 29 CD1 ILE A 703 12.395 -8.737 -0.653 1.00 0.00 C
ATOM 30 H ILE A 703 14.258 -4.278 1.267 1.00 0.00 H
ATOM 31 HA ILE A 703 12.295 -5.033 0.816 1.00 0.00 H
ATOM 32 HB ILE A 703 13.357 -7.573 1.811 1.00 0.00 H
ATOM 33 HG13 ILE A 703 13.471 -6.871 -0.564 1.00 0.00 H
ATOM 34 HG12 ILE A 703 11.806 -6.663 -0.638 1.00 0.00 H
ATOM 35 HG21 ILE A 703 11.128 -8.651 1.755 1.00 0.00 H
ATOM 36 HG22 ILE A 703 11.270 -7.472 3.080 1.00 0.00 H
ATOM 37 HG23 ILE A 703 10.368 -7.049 1.606 1.00 0.00 H
ATOM 38 HD11 ILE A 703 12.441 -8.752 -1.742 1.00 0.00 H
ATOM 39 HD12 ILE A 703 13.198 -9.352 -0.247 1.00 0.00 H
ATOM 40 HD13 ILE A 703 11.433 -9.132 -0.326 1.00 0.00 H
ATOM 41 N ILE A 704 10.530 -4.890 2.610 1.00 0.00 N
ATOM 42 CA ILE A 704 9.475 -4.435 3.521 1.00 0.00 C
ATOM 43 C ILE A 704 9.394 -2.904 3.568 1.00 0.00 C
ATOM 44 O ILE A 704 8.707 -2.346 2.684 1.00 0.00 O
ATOM 45 OXT ILE A 704 10.031 -2.315 4.469 1.00 0.00 O1-
ATOM 46 CB ILE A 704 9.479 -5.131 4.879 1.00 0.00 C
ATOM 47 CG1 ILE A 704 8.118 -5.795 5.172 1.00 0.00 C
ATOM 48 CG2 ILE A 704 9.880 -4.155 5.999 1.00 0.00 C
ATOM 49 CD1 ILE A 704 7.947 -6.545 6.502 1.00 0.00 C
ATOM 50 H ILE A 704 10.166 -5.080 1.687 1.00 0.00 H
ATOM 51 HA ILE A 704 8.544 -4.750 3.049 1.00 0.00 H
ATOM 52 HB ILE A 704 10.230 -5.920 4.844 1.00 0.00 H
ATOM 53 HG13 ILE A 704 7.862 -6.463 4.350 1.00 0.00 H
ATOM 54 HG12 ILE A 704 7.329 -5.047 5.080 1.00 0.00 H
ATOM 55 HG21 ILE A 704 9.875 -4.678 6.956 1.00 0.00 H
ATOM 56 HG22 ILE A 704 10.880 -3.767 5.803 1.00 0.00 H
ATOM 57 HG23 ILE A 704 9.170 -3.329 6.033 1.00 0.00 H
ATOM 58 HD11 ILE A 704 6.939 -6.955 6.562 1.00 0.00 H
ATOM 59 HD12 ILE A 704 8.673 -7.357 6.558 1.00 0.00 H
ATOM 60 HD13 ILE A 704 8.109 -5.857 7.332 1.00 0.00 H
ENDMDL
END