Header list of 1fme.pdb file
Complete list - b 23 2 Bytes
HEADER DE NOVO PROTEIN 16-AUG-00 1FME
TITLE SOLUTION STRUCTURE OF FSD-EY, A NOVEL PEPTIDE ASSUMING A BETA-BETA-
TITLE 2 ALPHA FOLD
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: FSD-EY PEPTIDE;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: POINT MUTANT OF SEQUENCE GENERATED BY ORBIT DESIGN
SOURCE 4 PROCESS
KEYWDS BETA-BETA-ALPHA, ZINC FINGER, FSD-1, DESIGNED PROTEIN, DE NOVO
KEYWDS 2 PROTEIN
EXPDTA SOLUTION NMR
NUMMDL 34
AUTHOR C.A.SARISKY,S.L.MAYO
REVDAT 3 23-FEB-22 1FME 1 REMARK
REVDAT 2 24-FEB-09 1FME 1 VERSN
REVDAT 1 21-APR-01 1FME 0
JRNL AUTH C.A.SARISKY,S.L.MAYO
JRNL TITL THE BETA-BETA-ALPHA FOLD: EXPLORATIONS IN SEQUENCE SPACE.
JRNL REF J.MOL.BIOL. V. 307 1411 2001
JRNL REFN ISSN 0022-2836
JRNL PMID 11292351
JRNL DOI 10.1006/JMBI.2000.4345
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : ANSIG, X-PLOR 3.857
REMARK 3 AUTHORS : PER KRAULIS (ANSIG), BRUNGER (X-PLOR)
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: NULL
REMARK 4
REMARK 4 1FME COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 25-AUG-00.
REMARK 100 THE DEPOSITION ID IS D_1000011711.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 280
REMARK 210 PH : 5.0
REMARK 210 IONIC STRENGTH : NULL
REMARK 210 PRESSURE : AMBIENT
REMARK 210 SAMPLE CONTENTS : 2 MM PEPTIDE; 2 MM PEPTIDE
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; DQF-COSY; TOCSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : UNITYPLUS
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : VNMR 6.1
REMARK 210 METHOD USED : X-PLOR: DISTANCE GEOMETRY,
REMARK 210 REFINEMENT
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 49
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 34
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS
REMARK 210
REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL
REMARK 210
REMARK 210 REMARK: NULL
REMARK 215
REMARK 215 NMR STUDY
REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION
REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT
REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON
REMARK 215 THESE RECORDS ARE MEANINGLESS.
REMARK 300
REMARK 300 BIOMOLECULE: 1
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON
REMARK 300 BURIED SURFACE AREA.
REMARK 350
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS
REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.
REMARK 350
REMARK 350 BIOMOLECULE: 1
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A
REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000
REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000
REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: CLOSE CONTACTS
REMARK 500
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.
REMARK 500
REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: TORSION ANGLES
REMARK 500
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 STANDARD TABLE:
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)
REMARK 500
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400
REMARK 500
REMARK 500 M RES CSSEQI PSI PHI
REMARK 500 1 TYR A 7 -68.79 -126.50
REMARK 500 1 LYS A 8 59.16 -118.77
REMARK 500 1 PHE A 21 -74.37 -68.42
REMARK 500 2 TYR A 3 153.35 -48.62
REMARK 500 2 THR A 4 31.46 -98.45
REMARK 500 2 TYR A 7 -68.65 -124.11
REMARK 500 2 LYS A 8 60.97 -115.62
REMARK 500 2 PHE A 21 -73.17 -64.51
REMARK 500 3 TYR A 3 154.82 -49.72
REMARK 500 3 TYR A 7 -64.92 -124.37
REMARK 500 3 PHE A 21 -73.89 -63.47
REMARK 500 4 TYR A 7 -77.44 -126.49
REMARK 500 4 LYS A 8 53.61 -109.76
REMARK 500 5 ASN A 14 121.44 -170.73
REMARK 500 5 PHE A 21 -74.56 -68.78
REMARK 500 6 PHE A 21 -75.78 -71.17
REMARK 500 8 TYR A 3 171.06 -50.29
REMARK 500 8 ASN A 14 130.87 -175.09
REMARK 500 8 GLU A 17 -70.07 -61.47
REMARK 500 9 THR A 4 54.14 -107.27
REMARK 500 9 ALA A 5 -162.36 -58.54
REMARK 500 9 LYS A 6 150.70 176.87
REMARK 500 9 TYR A 7 -44.05 -142.30
REMARK 500 9 PHE A 21 -73.79 -69.30
REMARK 500 10 GLN A 2 -164.24 -104.78
REMARK 500 10 TYR A 3 162.25 -47.30
REMARK 500 10 PHE A 21 -73.65 -64.74
REMARK 500 11 GLN A 2 -168.74 -108.92
REMARK 500 11 TYR A 3 162.88 -47.49
REMARK 500 11 PHE A 21 -74.66 -63.63
REMARK 500 12 THR A 4 42.82 -109.43
REMARK 500 12 PHE A 21 -73.10 -65.62
REMARK 500 13 TYR A 7 -63.24 -139.55
REMARK 500 14 TYR A 3 179.12 -54.52
REMARK 500 14 TYR A 7 -77.50 -125.41
REMARK 500 14 LYS A 8 54.48 -118.15
REMARK 500 14 PHE A 25 -96.24 -59.33
REMARK 500 14 LYS A 26 -70.10 -151.86
REMARK 500 15 TYR A 3 176.71 -51.74
REMARK 500 15 TYR A 7 -75.71 -125.79
REMARK 500 15 LYS A 8 55.95 -118.54
REMARK 500 15 PHE A 25 -95.04 -55.15
REMARK 500 15 LYS A 26 -62.25 -151.45
REMARK 500 16 TYR A 7 -54.50 -124.39
REMARK 500 16 PHE A 25 -93.56 -50.13
REMARK 500 16 LYS A 26 -65.71 -147.39
REMARK 500 17 TYR A 3 165.34 -49.53
REMARK 500 17 PHE A 21 -73.90 -69.56
REMARK 500 18 TYR A 3 -170.39 -69.44
REMARK 500 18 THR A 4 -71.39 -108.25
REMARK 500
REMARK 500 THIS ENTRY HAS 126 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
REMARK 500
REMARK 500 GEOMETRY AND STEREOCHEMISTRY
REMARK 500 SUBTOPIC: PLANAR GROUPS
REMARK 500
REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL
REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE
REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN
REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS
REMARK 500 AN RMSD GREATER THAN THIS VALUE
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).
REMARK 500
REMARK 500 M RES CSSEQI RMS TYPE
REMARK 500 1 ARG A 10 0.29 SIDE CHAIN
REMARK 500 1 ARG A 13 0.32 SIDE CHAIN
REMARK 500 1 ARG A 19 0.21 SIDE CHAIN
REMARK 500 1 ARG A 28 0.32 SIDE CHAIN
REMARK 500 2 ARG A 10 0.26 SIDE CHAIN
REMARK 500 2 ARG A 13 0.25 SIDE CHAIN
REMARK 500 2 ARG A 19 0.29 SIDE CHAIN
REMARK 500 2 ARG A 28 0.21 SIDE CHAIN
REMARK 500 3 ARG A 10 0.28 SIDE CHAIN
REMARK 500 3 ARG A 13 0.30 SIDE CHAIN
REMARK 500 3 ARG A 19 0.29 SIDE CHAIN
REMARK 500 3 ARG A 28 0.21 SIDE CHAIN
REMARK 500 4 ARG A 10 0.22 SIDE CHAIN
REMARK 500 4 ARG A 13 0.24 SIDE CHAIN
REMARK 500 4 ARG A 19 0.20 SIDE CHAIN
REMARK 500 4 ARG A 28 0.29 SIDE CHAIN
REMARK 500 5 ARG A 10 0.31 SIDE CHAIN
REMARK 500 5 ARG A 13 0.23 SIDE CHAIN
REMARK 500 5 ARG A 19 0.31 SIDE CHAIN
REMARK 500 5 ARG A 28 0.31 SIDE CHAIN
REMARK 500 6 ARG A 10 0.28 SIDE CHAIN
REMARK 500 6 ARG A 13 0.21 SIDE CHAIN
REMARK 500 6 ARG A 19 0.23 SIDE CHAIN
REMARK 500 6 ARG A 28 0.23 SIDE CHAIN
REMARK 500 7 ARG A 10 0.28 SIDE CHAIN
REMARK 500 7 ARG A 13 0.26 SIDE CHAIN
REMARK 500 7 ARG A 19 0.28 SIDE CHAIN
REMARK 500 7 ARG A 28 0.32 SIDE CHAIN
REMARK 500 8 ARG A 10 0.22 SIDE CHAIN
REMARK 500 8 ARG A 13 0.30 SIDE CHAIN
REMARK 500 8 ARG A 19 0.29 SIDE CHAIN
REMARK 500 8 ARG A 28 0.28 SIDE CHAIN
REMARK 500 9 ARG A 10 0.21 SIDE CHAIN
REMARK 500 9 ARG A 13 0.29 SIDE CHAIN
REMARK 500 9 ARG A 19 0.32 SIDE CHAIN
REMARK 500 9 ARG A 28 0.28 SIDE CHAIN
REMARK 500 10 ARG A 10 0.29 SIDE CHAIN
REMARK 500 10 ARG A 13 0.31 SIDE CHAIN
REMARK 500 10 ARG A 19 0.23 SIDE CHAIN
REMARK 500 10 ARG A 28 0.31 SIDE CHAIN
REMARK 500 11 ARG A 10 0.32 SIDE CHAIN
REMARK 500 11 ARG A 13 0.27 SIDE CHAIN
REMARK 500 11 ARG A 19 0.21 SIDE CHAIN
REMARK 500 11 ARG A 28 0.32 SIDE CHAIN
REMARK 500 12 ARG A 10 0.30 SIDE CHAIN
REMARK 500 12 ARG A 13 0.32 SIDE CHAIN
REMARK 500 12 ARG A 19 0.30 SIDE CHAIN
REMARK 500 12 ARG A 28 0.32 SIDE CHAIN
REMARK 500 13 ARG A 10 0.21 SIDE CHAIN
REMARK 500 13 ARG A 13 0.27 SIDE CHAIN
REMARK 500
REMARK 500 THIS ENTRY HAS 136 PLANE DEVIATIONS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1FME A 1 28 PDB 1FME 1FME 1 28
SEQRES 1 A 28 GLU GLN TYR THR ALA LYS TYR LYS GLY ARG THR PHE ARG
SEQRES 2 A 28 ASN GLU LYS GLU LEU ARG ASP PHE ILE GLU LYS PHE LYS
SEQRES 3 A 28 GLY ARG
HELIX 1 1 ASN A 14 PHE A 25 1 12
SHEET 1 A 2 ALA A 5 LYS A 6 0
SHEET 2 A 2 THR A 11 PHE A 12 -1 N PHE A 12 O ALA A 5
CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1
ORIGX1 1.000000 0.000000 0.000000 0.00000
ORIGX2 0.000000 1.000000 0.000000 0.00000
ORIGX3 0.000000 0.000000 1.000000 0.00000
SCALE1 1.000000 0.000000 0.000000 0.00000
SCALE2 0.000000 1.000000 0.000000 0.00000
SCALE3 0.000000 0.000000 1.000000 0.00000
MODEL 1
Complete list - b 23 2 Bytes