cobot-io-0.1.4.3: test/PDB/BondsRestoring/HIP_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 HIS A 702 17.252 -5.273 3.577 1.00 39.05 N1+
ATOM 2 CA HIS A 702 16.468 -5.032 2.352 1.00 38.59 C
ATOM 3 C HIS A 702 15.106 -5.730 2.433 1.00 38.18 C
ATOM 4 O HIS A 702 14.991 -6.772 3.077 1.00 38.22 O
ATOM 5 CB HIS A 702 17.243 -5.497 1.122 1.00 0.00 C
ATOM 6 CG HIS A 702 18.168 -6.677 1.315 1.00 0.00 C
ATOM 7 ND1 HIS A 702 18.888 -6.853 2.426 1.00 0.00 N1+
ATOM 8 CD2 HIS A 702 18.466 -7.737 0.493 1.00 0.00 C
ATOM 9 CE1 HIS A 702 19.609 -7.979 2.302 1.00 0.00 C
ATOM 10 NE2 HIS A 702 19.387 -8.564 1.125 1.00 0.00 N
ATOM 11 H2 HIS A 702 16.749 -4.914 4.375 1.00 0.00 H
ATOM 12 H3 HIS A 702 17.401 -6.265 3.692 1.00 0.00 H
ATOM 13 HA HIS A 702 16.297 -3.959 2.261 1.00 0.00 H
ATOM 14 H1 HIS A 702 18.145 -4.806 3.502 1.00 0.00 H
ATOM 15 HB2 HIS A 702 16.543 -5.793 0.341 1.00 0.00 H
ATOM 16 HB3 HIS A 702 17.871 -4.684 0.758 1.00 0.00 H
ATOM 17 HD1 HIS A 702 18.825 -6.184 3.180 1.00 0.00 H
ATOM 18 HD2 HIS A 702 17.998 -7.818 -0.477 1.00 0.00 H
ATOM 19 HE1 HIS A 702 20.259 -8.296 3.104 1.00 0.00 H
ATOM 20 HE2 HIS A 702 19.723 -9.395 0.660 1.00 0.00 H
ATOM 21 N HIS A 703 14.094 -5.132 1.779 1.00 0.00 N
ATOM 22 CA HIS A 703 12.691 -5.557 1.687 1.00 0.00 C
ATOM 23 C HIS A 703 11.838 -5.067 2.867 1.00 0.00 C
ATOM 24 O HIS A 703 12.356 -4.855 3.964 1.00 0.00 O
ATOM 25 CB HIS A 703 12.517 -7.039 1.368 1.00 0.00 C
ATOM 26 CG HIS A 703 13.585 -7.972 1.891 1.00 0.00 C
ATOM 27 ND1 HIS A 703 14.878 -7.640 1.920 1.00 0.00 N1+
ATOM 28 CD2 HIS A 703 13.504 -9.244 2.405 1.00 0.00 C
ATOM 29 CE1 HIS A 703 15.578 -8.666 2.432 1.00 0.00 C
ATOM 30 NE2 HIS A 703 14.777 -9.683 2.746 1.00 0.00 N
ATOM 31 HA HIS A 703 12.295 -5.033 0.816 1.00 0.00 H
ATOM 32 H HIS A 703 14.258 -4.278 1.267 1.00 0.00 H
ATOM 33 HB2 HIS A 703 11.578 -7.395 1.792 1.00 0.00 H
ATOM 34 HB3 HIS A 703 12.503 -7.179 0.287 1.00 0.00 H
ATOM 35 HD1 HIS A 703 15.175 -6.734 1.586 1.00 0.00 H
ATOM 36 HD2 HIS A 703 12.544 -9.733 2.487 1.00 0.00 H
ATOM 37 HE1 HIS A 703 16.650 -8.589 2.539 1.00 0.00 H
ATOM 38 HE2 HIS A 703 14.905 -10.605 3.139 1.00 0.00 H
ATOM 39 N HIS A 704 10.530 -4.890 2.610 1.00 0.00 N
ATOM 40 CA HIS A 704 9.475 -4.435 3.521 1.00 0.00 C
ATOM 41 C HIS A 704 9.394 -2.904 3.568 1.00 0.00 C
ATOM 42 O HIS A 704 8.707 -2.346 2.684 1.00 0.00 O
ATOM 43 OXT HIS A 704 10.031 -2.315 4.469 1.00 0.00 O1-
ATOM 44 CB HIS A 704 9.479 -5.131 4.879 1.00 0.00 C
ATOM 45 CG HIS A 704 10.825 -5.570 5.409 1.00 0.00 C
ATOM 46 ND1 HIS A 704 11.783 -6.061 4.619 1.00 0.00 N1+
ATOM 47 CD2 HIS A 704 11.339 -5.572 6.683 1.00 0.00 C
ATOM 48 CE1 HIS A 704 12.854 -6.361 5.372 1.00 0.00 C
ATOM 49 NE2 HIS A 704 12.632 -6.081 6.655 1.00 0.00 N
ATOM 50 HA HIS A 704 8.544 -4.750 3.049 1.00 0.00 H
ATOM 51 H HIS A 704 10.166 -5.080 1.687 1.00 0.00 H
ATOM 52 HB2 HIS A 704 9.067 -4.460 5.633 1.00 0.00 H
ATOM 53 HB3 HIS A 704 8.872 -6.035 4.827 1.00 0.00 H
ATOM 54 HD1 HIS A 704 11.623 -6.151 3.626 1.00 0.00 H
ATOM 55 HD2 HIS A 704 10.742 -5.212 7.507 1.00 0.00 H
ATOM 56 HE1 HIS A 704 13.740 -6.774 4.911 1.00 0.00 H
ATOM 57 HE2 HIS A 704 13.163 -6.159 7.511 1.00 0.00 H
CONECT 41 43
CONECT 43 41
ENDMDL
END