cobot-io-0.1.4.3: test/PDB/BondsRestoring/LEU_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 LEU A 702 17.252 -5.273 3.577 1.00 39.05 N1+
ATOM 2 CA LEU A 702 16.468 -5.032 2.352 1.00 38.59 C
ATOM 3 C LEU A 702 15.106 -5.730 2.433 1.00 38.18 C
ATOM 4 O LEU A 702 14.991 -6.772 3.077 1.00 38.22 O
ATOM 5 CB LEU A 702 17.243 -5.497 1.122 1.00 0.00 C
ATOM 6 CG LEU A 702 17.426 -4.585 -0.115 1.00 0.00 C
ATOM 7 CD1 LEU A 702 18.237 -5.262 -1.218 1.00 0.00 C
ATOM 8 CD2 LEU A 702 16.072 -4.125 -0.654 1.00 0.00 C
ATOM 9 H1 LEU A 702 18.145 -4.806 3.503 1.00 0.00 H
ATOM 10 H2 LEU A 702 16.749 -4.914 4.375 1.00 0.00 H
ATOM 11 H3 LEU A 702 17.401 -6.265 3.692 1.00 0.00 H
ATOM 12 HA LEU A 702 16.297 -3.959 2.261 1.00 0.00 H
ATOM 13 HB2 LEU A 702 18.222 -5.858 1.440 1.00 0.00 H
ATOM 14 HB3 LEU A 702 16.840 -6.456 0.795 1.00 0.00 H
ATOM 15 HG LEU A 702 17.975 -3.699 0.204 1.00 0.00 H
ATOM 16 HD11 LEU A 702 18.338 -4.583 -2.064 1.00 0.00 H
ATOM 17 HD12 LEU A 702 19.226 -5.518 -0.837 1.00 0.00 H
ATOM 18 HD13 LEU A 702 17.727 -6.170 -1.540 1.00 0.00 H
ATOM 19 HD21 LEU A 702 16.224 -3.486 -1.523 1.00 0.00 H
ATOM 20 HD22 LEU A 702 15.481 -4.995 -0.942 1.00 0.00 H
ATOM 21 HD23 LEU A 702 15.543 -3.568 0.119 1.00 0.00 H
ATOM 22 N LEU A 703 14.094 -5.132 1.779 1.00 0.00 N
ATOM 23 CA LEU A 703 12.691 -5.557 1.687 1.00 0.00 C
ATOM 24 C LEU A 703 11.838 -5.067 2.867 1.00 0.00 C
ATOM 25 O LEU A 703 12.356 -4.855 3.964 1.00 0.00 O
ATOM 26 CB LEU A 703 12.517 -7.039 1.368 1.00 0.00 C
ATOM 27 CG LEU A 703 12.516 -7.561 -0.090 1.00 0.00 C
ATOM 28 CD1 LEU A 703 12.330 -9.074 -0.162 1.00 0.00 C
ATOM 29 CD2 LEU A 703 11.446 -6.851 -0.919 1.00 0.00 C
ATOM 30 H LEU A 703 14.258 -4.278 1.267 1.00 0.00 H
ATOM 31 HA LEU A 703 12.295 -5.033 0.816 1.00 0.00 H
ATOM 32 HB2 LEU A 703 13.245 -7.610 1.944 1.00 0.00 H
ATOM 33 HB3 LEU A 703 11.622 -7.404 1.871 1.00 0.00 H
ATOM 34 HG LEU A 703 13.486 -7.324 -0.528 1.00 0.00 H
ATOM 35 HD11 LEU A 703 12.336 -9.393 -1.205 1.00 0.00 H
ATOM 36 HD12 LEU A 703 13.143 -9.567 0.372 1.00 0.00 H
ATOM 37 HD13 LEU A 703 11.378 -9.346 0.294 1.00 0.00 H
ATOM 38 HD21 LEU A 703 11.463 -7.233 -1.939 1.00 0.00 H
ATOM 39 HD22 LEU A 703 10.465 -7.033 -0.479 1.00 0.00 H
ATOM 40 HD23 LEU A 703 11.645 -5.779 -0.929 1.00 0.00 H
ATOM 41 N LEU A 704 10.530 -4.890 2.610 1.00 0.00 N
ATOM 42 CA LEU A 704 9.475 -4.435 3.521 1.00 0.00 C
ATOM 43 C LEU A 704 9.394 -2.904 3.568 1.00 0.00 C
ATOM 44 O LEU A 704 8.707 -2.346 2.684 1.00 0.00 O
ATOM 45 OXT LEU A 704 10.031 -2.315 4.469 1.00 0.00 O1-
ATOM 46 CB LEU A 704 9.479 -5.131 4.879 1.00 0.00 C
ATOM 47 CG LEU A 704 8.231 -5.876 5.413 1.00 0.00 C
ATOM 48 CD1 LEU A 704 8.472 -6.495 6.788 1.00 0.00 C
ATOM 49 CD2 LEU A 704 7.020 -4.944 5.451 1.00 0.00 C
ATOM 50 H LEU A 704 10.166 -5.080 1.687 1.00 0.00 H
ATOM 51 HA LEU A 704 8.544 -4.750 3.049 1.00 0.00 H
ATOM 52 HB2 LEU A 704 10.336 -5.803 4.926 1.00 0.00 H
ATOM 53 HB3 LEU A 704 9.815 -4.422 5.635 1.00 0.00 H
ATOM 54 HG LEU A 704 8.005 -6.686 4.719 1.00 0.00 H
ATOM 55 HD11 LEU A 704 7.568 -7.006 7.120 1.00 0.00 H
ATOM 56 HD12 LEU A 704 9.291 -7.210 6.726 1.00 0.00 H
ATOM 57 HD13 LEU A 704 8.728 -5.710 7.500 1.00 0.00 H
ATOM 58 HD21 LEU A 704 6.154 -5.488 5.829 1.00 0.00 H
ATOM 59 HD22 LEU A 704 7.232 -4.098 6.105 1.00 0.00 H
ATOM 60 HD23 LEU A 704 6.809 -4.581 4.445 1.00 0.00 H
ENDMDL
END