cobot-io-0.1.4.3: test/PDB/BondsRestoring/TRP_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 TRP A 702 17.252 -5.273 3.577 1.00 39.05 N1+
ATOM 2 CA TRP A 702 16.468 -5.032 2.352 1.00 38.59 C
ATOM 3 C TRP A 702 15.106 -5.730 2.433 1.00 38.18 C
ATOM 4 O TRP A 702 14.991 -6.772 3.077 1.00 38.22 O
ATOM 5 CB TRP A 702 17.243 -5.497 1.122 1.00 0.00 C
ATOM 6 CG TRP A 702 17.359 -4.534 -0.019 1.00 0.00 C
ATOM 7 CD1 TRP A 702 18.351 -3.629 -0.179 1.00 0.00 C
ATOM 8 CD2 TRP A 702 16.465 -4.368 -1.161 1.00 0.00 C
ATOM 9 NE1 TRP A 702 18.127 -2.911 -1.338 1.00 0.00 N
ATOM 10 CE2 TRP A 702 16.979 -3.324 -1.981 1.00 0.00 C
ATOM 11 CE3 TRP A 702 15.279 -4.994 -1.591 1.00 0.00 C
ATOM 12 CZ2 TRP A 702 16.342 -2.914 -3.163 1.00 0.00 C
ATOM 13 CZ3 TRP A 702 14.628 -4.593 -2.772 1.00 0.00 C
ATOM 14 CH2 TRP A 702 15.156 -3.554 -3.558 1.00 0.00 C
ATOM 15 H1 TRP A 702 18.145 -4.806 3.503 1.00 0.00 H
ATOM 16 H2 TRP A 702 16.749 -4.914 4.375 1.00 0.00 H
ATOM 17 H3 TRP A 702 17.401 -6.265 3.692 1.00 0.00 H
ATOM 18 HA TRP A 702 16.297 -3.959 2.261 1.00 0.00 H
ATOM 19 HB2 TRP A 702 18.241 -5.814 1.427 1.00 0.00 H
ATOM 20 HB3 TRP A 702 16.814 -6.432 0.761 1.00 0.00 H
ATOM 21 HD1 TRP A 702 19.146 -3.564 0.549 1.00 0.00 H
ATOM 22 HE1 TRP A 702 18.773 -2.186 -1.616 1.00 0.00 H
ATOM 23 HE3 TRP A 702 14.851 -5.798 -1.011 1.00 0.00 H
ATOM 24 HZ2 TRP A 702 16.764 -2.117 -3.756 1.00 0.00 H
ATOM 25 HZ3 TRP A 702 13.716 -5.084 -3.079 1.00 0.00 H
ATOM 26 HH2 TRP A 702 14.652 -3.248 -4.463 1.00 0.00 H
ATOM 27 N TRP A 703 14.094 -5.132 1.779 1.00 0.00 N
ATOM 28 CA TRP A 703 12.691 -5.557 1.687 1.00 0.00 C
ATOM 29 C TRP A 703 11.838 -5.067 2.867 1.00 0.00 C
ATOM 30 O TRP A 703 12.356 -4.855 3.964 1.00 0.00 O
ATOM 31 CB TRP A 703 12.517 -7.039 1.368 1.00 0.00 C
ATOM 32 CG TRP A 703 12.532 -7.434 -0.077 1.00 0.00 C
ATOM 33 CD1 TRP A 703 13.633 -7.780 -0.782 1.00 0.00 C
ATOM 34 CD2 TRP A 703 11.407 -7.531 -1.003 1.00 0.00 C
ATOM 35 NE1 TRP A 703 13.267 -8.076 -2.080 1.00 0.00 N
ATOM 36 CE2 TRP A 703 11.908 -7.937 -2.273 1.00 0.00 C
ATOM 37 CE3 TRP A 703 10.018 -7.322 -0.902 1.00 0.00 C
ATOM 38 CZ2 TRP A 703 11.074 -8.118 -3.387 1.00 0.00 C
ATOM 39 CZ3 TRP A 703 9.169 -7.497 -2.010 1.00 0.00 C
ATOM 40 CH2 TRP A 703 9.694 -7.893 -3.252 1.00 0.00 C
ATOM 41 H TRP A 703 14.258 -4.278 1.267 1.00 0.00 H
ATOM 42 HA TRP A 703 12.295 -5.033 0.816 1.00 0.00 H
ATOM 43 HB2 TRP A 703 13.274 -7.612 1.903 1.00 0.00 H
ATOM 44 HB3 TRP A 703 11.597 -7.399 1.828 1.00 0.00 H
ATOM 45 HD1 TRP A 703 14.601 -7.788 -0.301 1.00 0.00 H
ATOM 46 HE1 TRP A 703 13.968 -8.354 -2.752 1.00 0.00 H
ATOM 47 HE3 TRP A 703 9.584 -7.022 0.041 1.00 0.00 H
ATOM 48 HZ2 TRP A 703 11.495 -8.426 -4.332 1.00 0.00 H
ATOM 49 HZ3 TRP A 703 8.108 -7.326 -1.910 1.00 0.00 H
ATOM 50 HH2 TRP A 703 9.040 -8.025 -4.102 1.00 0.00 H
ATOM 51 N TRP A 704 10.530 -4.890 2.610 1.00 0.00 N
ATOM 52 CA TRP A 704 9.475 -4.435 3.521 1.00 0.00 C
ATOM 53 C TRP A 704 9.394 -2.904 3.568 1.00 0.00 C
ATOM 54 O TRP A 704 8.707 -2.346 2.684 1.00 0.00 O
ATOM 55 OXT TRP A 704 10.031 -2.315 4.469 1.00 0.00 O1-
ATOM 56 CB TRP A 704 9.479 -5.131 4.879 1.00 0.00 C
ATOM 57 CG TRP A 704 8.218 -5.822 5.298 1.00 0.00 C
ATOM 58 CD1 TRP A 704 7.911 -7.113 5.038 1.00 0.00 C
ATOM 59 CD2 TRP A 704 7.090 -5.276 6.048 1.00 0.00 C
ATOM 60 NE1 TRP A 704 6.668 -7.400 5.571 1.00 0.00 N
ATOM 61 CE2 TRP A 704 6.117 -6.304 6.201 1.00 0.00 C
ATOM 62 CE3 TRP A 704 6.791 -4.023 6.617 1.00 0.00 C
ATOM 63 CZ2 TRP A 704 4.905 -6.096 6.877 1.00 0.00 C
ATOM 64 CZ3 TRP A 704 5.579 -3.798 7.295 1.00 0.00 C
ATOM 65 CH2 TRP A 704 4.635 -4.832 7.426 1.00 0.00 C
ATOM 66 H TRP A 704 10.166 -5.080 1.687 1.00 0.00 H
ATOM 67 HA TRP A 704 8.544 -4.750 3.049 1.00 0.00 H
ATOM 68 HB2 TRP A 704 10.305 -5.841 4.915 1.00 0.00 H
ATOM 69 HB3 TRP A 704 9.768 -4.414 5.648 1.00 0.00 H
ATOM 70 HD1 TRP A 704 8.605 -7.734 4.491 1.00 0.00 H
ATOM 71 HE1 TRP A 704 6.277 -8.325 5.469 1.00 0.00 H
ATOM 72 HE3 TRP A 704 7.499 -3.211 6.537 1.00 0.00 H
ATOM 73 HZ2 TRP A 704 4.193 -6.903 6.970 1.00 0.00 H
ATOM 74 HZ3 TRP A 704 5.369 -2.828 7.720 1.00 0.00 H
ATOM 75 HH2 TRP A 704 3.705 -4.656 7.946 1.00 0.00 H
ENDMDL
END