cobot-io-0.1.4.3: test/PDB/BondsRestoring/GLN_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 GLN A 702 17.252 -5.273 3.577 1.00 39.05 N1+
ATOM 2 CA GLN A 702 16.468 -5.032 2.352 1.00 38.59 C
ATOM 3 C GLN A 702 15.106 -5.730 2.433 1.00 38.18 C
ATOM 4 O GLN A 702 14.991 -6.772 3.077 1.00 38.22 O
ATOM 5 CB GLN A 702 17.243 -5.497 1.122 1.00 0.00 C
ATOM 6 CG GLN A 702 17.372 -4.521 -0.059 1.00 0.00 C
ATOM 7 CD GLN A 702 18.159 -5.056 -1.247 1.00 0.00 C
ATOM 8 OE1 GLN A 702 17.602 -5.663 -2.156 1.00 0.00 O
ATOM 9 NE2 GLN A 702 19.471 -4.843 -1.250 1.00 0.00 N
ATOM 10 H1 GLN A 702 18.145 -4.806 3.503 1.00 0.00 H
ATOM 11 H2 GLN A 702 16.749 -4.914 4.375 1.00 0.00 H
ATOM 12 H3 GLN A 702 17.401 -6.265 3.692 1.00 0.00 H
ATOM 13 HA GLN A 702 16.297 -3.959 2.261 1.00 0.00 H
ATOM 14 HB2 GLN A 702 18.268 -5.736 1.407 1.00 0.00 H
ATOM 15 HB3 GLN A 702 16.767 -6.385 0.706 1.00 0.00 H
ATOM 16 HG2 GLN A 702 16.380 -4.265 -0.430 1.00 0.00 H
ATOM 17 HG3 GLN A 702 17.881 -3.615 0.271 1.00 0.00 H
ATOM 18 HE22 GLN A 702 20.035 -5.179 -2.017 1.00 0.00 H
ATOM 19 HE21 GLN A 702 19.903 -4.345 -0.485 1.00 0.00 H
ATOM 20 N GLN A 703 14.094 -5.132 1.779 1.00 0.00 N
ATOM 21 CA GLN A 703 12.691 -5.557 1.687 1.00 0.00 C
ATOM 22 C GLN A 703 11.838 -5.067 2.867 1.00 0.00 C
ATOM 23 O GLN A 703 12.356 -4.855 3.964 1.00 0.00 O
ATOM 24 CB GLN A 703 12.517 -7.039 1.368 1.00 0.00 C
ATOM 25 CG GLN A 703 12.530 -7.463 -0.111 1.00 0.00 C
ATOM 26 CD GLN A 703 12.351 -8.955 -0.349 1.00 0.00 C
ATOM 27 OE1 GLN A 703 11.237 -9.447 -0.494 1.00 0.00 O
ATOM 28 NE2 GLN A 703 13.452 -9.699 -0.384 1.00 0.00 N
ATOM 29 H GLN A 703 14.258 -4.278 1.267 1.00 0.00 H
ATOM 30 HA GLN A 703 12.295 -5.033 0.816 1.00 0.00 H
ATOM 31 HB2 GLN A 703 13.322 -7.608 1.833 1.00 0.00 H
ATOM 32 HB3 GLN A 703 11.558 -7.384 1.754 1.00 0.00 H
ATOM 33 HG2 GLN A 703 11.719 -6.962 -0.640 1.00 0.00 H
ATOM 34 HG3 GLN A 703 13.483 -7.185 -0.561 1.00 0.00 H
ATOM 35 HE22 GLN A 703 13.385 -10.694 -0.539 1.00 0.00 H
ATOM 36 HE21 GLN A 703 14.357 -9.268 -0.255 1.00 0.00 H
ATOM 37 N GLN A 704 10.530 -4.890 2.610 1.00 0.00 N
ATOM 38 CA GLN A 704 9.475 -4.435 3.521 1.00 0.00 C
ATOM 39 C GLN A 704 9.394 -2.904 3.568 1.00 0.00 C
ATOM 40 O GLN A 704 8.707 -2.346 2.684 1.00 0.00 O
ATOM 41 OXT GLN A 704 10.031 -2.315 4.469 1.00 0.00 O1-
ATOM 42 CB GLN A 704 9.479 -5.131 4.879 1.00 0.00 C
ATOM 43 CG GLN A 704 8.192 -5.845 5.325 1.00 0.00 C
ATOM 44 CD GLN A 704 8.273 -6.515 6.689 1.00 0.00 C
ATOM 45 OE1 GLN A 704 7.975 -5.910 7.713 1.00 0.00 O
ATOM 46 NE2 GLN A 704 8.689 -7.778 6.720 1.00 0.00 N
ATOM 47 H GLN A 704 10.166 -5.080 1.687 1.00 0.00 H
ATOM 48 HA GLN A 704 8.544 -4.750 3.049 1.00 0.00 H
ATOM 49 HB2 GLN A 704 10.250 -5.902 4.891 1.00 0.00 H
ATOM 50 HB3 GLN A 704 9.685 -4.401 5.661 1.00 0.00 H
ATOM 51 HG2 GLN A 704 7.376 -5.125 5.378 1.00 0.00 H
ATOM 52 HG3 GLN A 704 7.941 -6.626 4.607 1.00 0.00 H
ATOM 53 HE22 GLN A 704 8.759 -8.265 7.602 1.00 0.00 H
ATOM 54 HE21 GLN A 704 8.934 -8.250 5.861 1.00 0.00 H
CONECT 39 41
CONECT 41 39
ENDMDL
END