cobot-io-0.1.4.3: test/PDB/BondsRestoring/PHE_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 PHE A 702 17.252 -5.273 3.577 1.00 39.05 N1+
ATOM 2 CA PHE A 702 16.468 -5.032 2.352 1.00 38.59 C
ATOM 3 C PHE A 702 15.106 -5.730 2.433 1.00 38.18 C
ATOM 4 O PHE A 702 14.991 -6.772 3.077 1.00 38.22 O
ATOM 5 CB PHE A 702 17.243 -5.497 1.122 1.00 0.00 C
ATOM 6 CG PHE A 702 17.337 -4.495 -0.007 1.00 0.00 C
ATOM 7 CD1 PHE A 702 18.409 -3.587 -0.050 1.00 0.00 C
ATOM 8 CD2 PHE A 702 16.355 -4.471 -1.013 1.00 0.00 C
ATOM 9 CE1 PHE A 702 18.503 -2.658 -1.101 1.00 0.00 C
ATOM 10 CE2 PHE A 702 16.448 -3.542 -2.064 1.00 0.00 C
ATOM 11 CZ PHE A 702 17.523 -2.635 -2.108 1.00 0.00 C
ATOM 12 H1 PHE A 702 18.145 -4.806 3.503 1.00 0.00 H
ATOM 13 H2 PHE A 702 16.749 -4.914 4.375 1.00 0.00 H
ATOM 14 H3 PHE A 702 17.401 -6.265 3.692 1.00 0.00 H
ATOM 15 HA PHE A 702 16.297 -3.959 2.261 1.00 0.00 H
ATOM 16 HB2 PHE A 702 18.247 -5.797 1.422 1.00 0.00 H
ATOM 17 HB3 PHE A 702 16.803 -6.422 0.748 1.00 0.00 H
ATOM 18 HD1 PHE A 702 19.161 -3.602 0.725 1.00 0.00 H
ATOM 19 HD2 PHE A 702 15.529 -5.166 -0.977 1.00 0.00 H
ATOM 20 HE1 PHE A 702 19.328 -1.963 -1.135 1.00 0.00 H
ATOM 21 HE2 PHE A 702 15.695 -3.525 -2.838 1.00 0.00 H
ATOM 22 HZ PHE A 702 17.594 -1.921 -2.915 1.00 0.00 H
ATOM 23 N PHE A 703 14.094 -5.132 1.779 1.00 0.00 N
ATOM 24 CA PHE A 703 12.691 -5.557 1.687 1.00 0.00 C
ATOM 25 C PHE A 703 11.838 -5.067 2.867 1.00 0.00 C
ATOM 26 O PHE A 703 12.356 -4.855 3.964 1.00 0.00 O
ATOM 27 CB PHE A 703 12.517 -7.039 1.368 1.00 0.00 C
ATOM 28 CG PHE A 703 12.538 -7.396 -0.102 1.00 0.00 C
ATOM 29 CD1 PHE A 703 13.756 -7.715 -0.728 1.00 0.00 C
ATOM 30 CD2 PHE A 703 11.343 -7.409 -0.842 1.00 0.00 C
ATOM 31 CE1 PHE A 703 13.778 -8.053 -2.092 1.00 0.00 C
ATOM 32 CE2 PHE A 703 11.365 -7.747 -2.207 1.00 0.00 C
ATOM 33 CZ PHE A 703 12.583 -8.069 -2.832 1.00 0.00 C
ATOM 34 H PHE A 703 14.258 -4.278 1.267 1.00 0.00 H
ATOM 35 HA PHE A 703 12.295 -5.033 0.816 1.00 0.00 H
ATOM 36 HB2 PHE A 703 13.285 -7.612 1.888 1.00 0.00 H
ATOM 37 HB3 PHE A 703 11.588 -7.396 1.812 1.00 0.00 H
ATOM 38 HD1 PHE A 703 14.675 -7.700 -0.161 1.00 0.00 H
ATOM 39 HD2 PHE A 703 10.408 -7.160 -0.363 1.00 0.00 H
ATOM 40 HE1 PHE A 703 14.713 -8.301 -2.572 1.00 0.00 H
ATOM 41 HE2 PHE A 703 10.446 -7.760 -2.775 1.00 0.00 H
ATOM 42 HZ PHE A 703 12.600 -8.328 -3.880 1.00 0.00 H
ATOM 43 N PHE A 704 10.530 -4.890 2.610 1.00 0.00 N
ATOM 44 CA PHE A 704 9.475 -4.435 3.521 1.00 0.00 C
ATOM 45 C PHE A 704 9.394 -2.904 3.568 1.00 0.00 C
ATOM 46 O PHE A 704 8.707 -2.346 2.684 1.00 0.00 O
ATOM 47 OXT PHE A 704 10.031 -2.315 4.469 1.00 0.00 O1-
ATOM 48 CB PHE A 704 9.479 -5.131 4.879 1.00 0.00 C
ATOM 49 CG PHE A 704 8.187 -5.816 5.264 1.00 0.00 C
ATOM 50 CD1 PHE A 704 7.976 -7.162 4.915 1.00 0.00 C
ATOM 51 CD2 PHE A 704 7.197 -5.111 5.970 1.00 0.00 C
ATOM 52 CE1 PHE A 704 6.779 -7.803 5.276 1.00 0.00 C
ATOM 53 CE2 PHE A 704 5.999 -5.752 6.332 1.00 0.00 C
ATOM 54 CZ PHE A 704 5.790 -7.099 5.984 1.00 0.00 C
ATOM 55 H PHE A 704 10.166 -5.080 1.687 1.00 0.00 H
ATOM 56 HA PHE A 704 8.544 -4.750 3.049 1.00 0.00 H
ATOM 57 HB2 PHE A 704 10.294 -5.855 4.910 1.00 0.00 H
ATOM 58 HB3 PHE A 704 9.750 -4.411 5.651 1.00 0.00 H
ATOM 59 HD1 PHE A 704 8.734 -7.703 4.368 1.00 0.00 H
ATOM 60 HD2 PHE A 704 7.357 -4.076 6.235 1.00 0.00 H
ATOM 61 HE1 PHE A 704 6.618 -8.838 5.010 1.00 0.00 H
ATOM 62 HE2 PHE A 704 5.239 -5.211 6.876 1.00 0.00 H
ATOM 63 HZ PHE A 704 4.870 -7.591 6.261 1.00 0.00 H
ENDMDL
END