Header list of 1psv.pdb file
Complete list - r 2 2 Bytes
HEADER DESIGNED PEPTIDE 29-OCT-97 1PSV
TITLE COMPUTATIONALLY DESIGNED PEPTIDE WITH A BETA-BETA-ALPHA FOLD
TITLE 2 SELECTION, NMR, 32 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: PDA8D;
COMPND 3 CHAIN: A;
COMPND 4 ENGINEERED: YES;
COMPND 5 OTHER_DETAILS: DESIGNED PEPTIDE
SOURCE MOL_ID: 1;
SOURCE 2 SYNTHETIC: YES;
SOURCE 3 OTHER_DETAILS: SEQUENCE SELECTED BY DEAD END ELIMINATION
KEYWDS PROTEIN DESIGN, DEAD END ELIMINATION, BETA-BETA-ALPHA FOLD, SEQUENCE
KEYWDS 2 OPTIMIZATION, DESIGNED PEPTIDE
EXPDTA SOLUTION NMR
NUMMDL 32
AUTHOR B.I.DAHIYAT,C.A.SARISKY,S.L.MAYO
REVDAT 3 02-MAR-22 1PSV 1 REMARK
REVDAT 2 24-FEB-09 1PSV 1 VERSN
REVDAT 1 28-JAN-98 1PSV 0
JRNL AUTH B.I.DAHIYAT,C.A.SARISKY,S.L.MAYO
JRNL TITL DE NOVO PROTEIN DESIGN: TOWARDS FULLY AUTOMATED SEQUENCE
JRNL TITL 2 SELECTION.
JRNL REF J.MOL.BIOL. V. 273 789 1997
JRNL REFN ISSN 0022-2836
JRNL PMID 9367772
JRNL DOI 10.1006/JMBI.1997.1341
REMARK 1
REMARK 1 REFERENCE 1
REMARK 1 AUTH B.I.DAHIYAT,S.L.MAYO
REMARK 1 TITL DE NOVO PROTEIN DESIGN: FULLY AUTOMATED SEQUENCE SELECTION
REMARK 1 REF SCIENCE V. 278 82 1997
REMARK 1 REFN ISSN 0036-8075
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : X-PLOR
REMARK 3 AUTHORS : BRUNGER
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: SEE JRNL CITATION ABOVE.
REMARK 4
REMARK 4 1PSV COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL.
REMARK 100 THE DEPOSITION ID IS D_1000175837.
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 : NULL
REMARK 210 SAMPLE CONTENTS : NULL
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY; TOCSY; DQF-COSY
REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ
REMARK 210 SPECTROMETER MODEL : UNITYPLUS 600
REMARK 210 SPECTROMETER MANUFACTURER : VARIAN
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : ANSIG, X-PLOR
REMARK 210 METHOD USED : HYBRID DISTANCE GEOMETRY
REMARK 210 -SIMULATED ANNEALING
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 98
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 32
REMARK 210 CONFORMERS, SELECTION CRITERIA : NO RESTRAINT VIOLATIONS GREATER
REMARK 210 THAN 0.3 ANGSTROMS, RMS
REMARK 210 DEVIATIONS FROM IDEALIZED BOND
REMARK 210 LENGTHS < 0.01 A, AND RMS
REMARK 210 DEVIATIONS FROM IDEALIZED ANGLES
REMARK 210 AND IMPROPERS < 1.0 DEGREE
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 THR A 4 64.86 -167.39
REMARK 500 1 LYS A 8 10.66 -159.65
REMARK 500 1 THR A 11 149.64 64.87
REMARK 500 1 THR A 24 46.57 -97.46
REMARK 500 2 TYR A 3 -176.04 -60.82
REMARK 500 2 THR A 4 -50.25 -170.23
REMARK 500 2 ALA A 5 132.11 63.69
REMARK 500 2 LYS A 8 8.89 -161.04
REMARK 500 2 THR A 11 146.80 65.71
REMARK 500 2 THR A 24 44.98 -98.03
REMARK 500 3 THR A 4 70.38 -155.90
REMARK 500 3 LYS A 8 9.28 -157.45
REMARK 500 3 THR A 11 148.09 65.34
REMARK 500 3 THR A 24 44.63 -94.10
REMARK 500 4 TYR A 3 -179.48 -63.82
REMARK 500 4 THR A 4 -47.40 -171.89
REMARK 500 4 ALA A 5 132.47 64.22
REMARK 500 4 LYS A 8 8.30 -160.17
REMARK 500 4 THR A 11 146.84 65.45
REMARK 500 4 THR A 24 47.26 -96.93
REMARK 500 5 THR A 4 -51.21 -168.46
REMARK 500 5 ALA A 5 133.88 61.74
REMARK 500 5 THR A 11 148.48 65.06
REMARK 500 5 THR A 24 47.83 -98.49
REMARK 500 5 PHE A 25 -46.58 -142.92
REMARK 500 6 THR A 4 -50.77 -161.53
REMARK 500 6 ALA A 5 135.77 63.90
REMARK 500 6 ILE A 7 -67.10 -120.65
REMARK 500 6 LYS A 8 10.89 -143.45
REMARK 500 6 THR A 11 150.10 64.70
REMARK 500 6 THR A 24 48.54 -97.36
REMARK 500 6 PHE A 25 -45.68 -137.69
REMARK 500 7 THR A 4 70.93 -174.44
REMARK 500 7 LYS A 8 -0.81 -145.05
REMARK 500 7 THR A 11 -23.25 83.36
REMARK 500 7 PHE A 12 116.32 53.15
REMARK 500 7 THR A 24 46.85 -100.68
REMARK 500 7 THR A 26 31.65 -146.81
REMARK 500 8 THR A 4 75.84 -158.30
REMARK 500 8 LYS A 8 7.12 -156.34
REMARK 500 8 THR A 11 129.79 64.68
REMARK 500 8 THR A 24 44.94 -101.86
REMARK 500 9 THR A 4 72.30 -155.25
REMARK 500 9 ILE A 7 -64.39 -120.74
REMARK 500 9 LYS A 8 10.02 -144.65
REMARK 500 9 THR A 11 152.09 64.84
REMARK 500 9 THR A 24 43.98 -99.47
REMARK 500 9 PHE A 25 28.44 -145.52
REMARK 500 10 THR A 11 149.00 64.24
REMARK 500 10 THR A 24 45.80 -97.96
REMARK 500
REMARK 500 THIS ENTRY HAS 199 RAMACHANDRAN OUTLIERS.
REMARK 500
REMARK 500 REMARK: NULL
DBREF 1PSV A 1 28 PDB 1PSV 1PSV 1 28
SEQRES 1 A 28 LYS PRO TYR THR ALA ARG ILE LYS GLY ARG THR PHE SER
SEQRES 2 A 28 ASN GLU LYS GLU LEU ARG ASP PHE LEU GLU THR PHE THR
SEQRES 3 A 28 GLY ARG
HELIX 1 1 GLU A 15 GLU A 23 1 9
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 - r 2 2 Bytes