cobot-io-0.1.4.3: test/PDB/BondsRestoring/ASP_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 ASP A 702 17.252 -5.273 3.577 1.00 39.05 N1+
ATOM 2 CA ASP A 702 16.468 -5.032 2.352 1.00 38.59 C
ATOM 3 C ASP A 702 15.106 -5.730 2.433 1.00 38.18 C
ATOM 4 O ASP A 702 14.991 -6.772 3.077 1.00 38.22 O
ATOM 5 CB ASP A 702 17.243 -5.497 1.122 1.00 0.00 C
ATOM 6 CG ASP A 702 17.346 -4.493 -0.028 1.00 0.00 C
ATOM 7 OD1 ASP A 702 18.325 -3.712 -0.019 1.00 0.00 O
ATOM 8 OD2 ASP A 702 16.424 -4.500 -0.870 1.00 0.00 O1-
ATOM 9 H1 ASP A 702 18.145 -4.806 3.503 1.00 0.00 H
ATOM 10 H2 ASP A 702 16.749 -4.914 4.375 1.00 0.00 H
ATOM 11 H3 ASP A 702 17.401 -6.265 3.692 1.00 0.00 H
ATOM 12 HA ASP A 702 16.297 -3.959 2.261 1.00 0.00 H
ATOM 13 HB2 ASP A 702 18.268 -5.736 1.407 1.00 0.00 H
ATOM 14 HB3 ASP A 702 16.767 -6.385 0.706 1.00 0.00 H
ATOM 15 N ASP A 703 14.094 -5.132 1.779 1.00 0.00 N
ATOM 16 CA ASP A 703 12.691 -5.557 1.687 1.00 0.00 C
ATOM 17 C ASP A 703 11.838 -5.067 2.867 1.00 0.00 C
ATOM 18 O ASP A 703 12.356 -4.855 3.964 1.00 0.00 O
ATOM 19 CB ASP A 703 12.517 -7.039 1.368 1.00 0.00 C
ATOM 20 CG ASP A 703 12.536 -7.415 -0.116 1.00 0.00 C
ATOM 21 OD1 ASP A 703 13.647 -7.695 -0.621 1.00 0.00 O
ATOM 22 OD2 ASP A 703 11.446 -7.374 -0.725 1.00 0.00 O1-
ATOM 23 H ASP A 703 14.258 -4.278 1.267 1.00 0.00 H
ATOM 24 HA ASP A 703 12.295 -5.033 0.816 1.00 0.00 H
ATOM 25 HB2 ASP A 703 13.322 -7.608 1.833 1.00 0.00 H
ATOM 26 HB3 ASP A 703 11.558 -7.384 1.754 1.00 0.00 H
ATOM 27 N ASP A 704 10.530 -4.890 2.610 1.00 0.00 N
ATOM 28 CA ASP A 704 9.475 -4.435 3.521 1.00 0.00 C
ATOM 29 C ASP A 704 9.394 -2.904 3.568 1.00 0.00 C
ATOM 30 O ASP A 704 8.707 -2.346 2.684 1.00 0.00 O
ATOM 31 OXT ASP A 704 10.031 -2.315 4.469 1.00 0.00 O1-
ATOM 32 CB ASP A 704 9.479 -5.131 4.879 1.00 0.00 C
ATOM 33 CG ASP A 704 8.177 -5.829 5.282 1.00 0.00 C
ATOM 34 OD1 ASP A 704 8.045 -7.029 4.949 1.00 0.00 O
ATOM 35 OD2 ASP A 704 7.325 -5.137 5.876 1.00 0.00 O1-
ATOM 36 H ASP A 704 10.166 -5.080 1.687 1.00 0.00 H
ATOM 37 HA ASP A 704 8.544 -4.750 3.049 1.00 0.00 H
ATOM 38 HB2 ASP A 704 10.250 -5.902 4.891 1.00 0.00 H
ATOM 39 HB3 ASP A 704 9.685 -4.401 5.661 1.00 0.00 H
CONECT 29 31
CONECT 31 29
ENDMDL
END