Header list of 2b5b.pdb file
Complete list - 9 20 Bytes
HEADER ANTIBIOTIC 28-SEP-05 2B5B TITLE A REPTILIAN DEFENSIN WITH ANTI-BACTERIAL AND ANTI-VIRAL ACTIVITY COMPND MOL_ID: 1; COMPND 2 MOLECULE: DEFENSIN; COMPND 3 CHAIN: A SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CARETTA CARETTA; SOURCE 3 ORGANISM_COMMON: LOGGERHEAD TURTLE; SOURCE 4 ORGANISM_TAXID: 8467; SOURCE 5 TISSUE: EGG-WHITE KEYWDS ANTIBIOTIC EXPDTA SOLUTION NMR NUMMDL 10 MDLTYP MINIMIZED AVERAGE AUTHOR S.CHATTOPADHYAY,N.K.SINHA,S.BANERJEE,D.ROY,D.CHATTOPADHYAY,S.ROY REVDAT 3 09-MAR-22 2B5B 1 REMARK REVDAT 2 24-FEB-09 2B5B 1 VERSN REVDAT 1 27-JUN-06 2B5B 0 JRNL AUTH S.CHATTOPADHYAY,N.K.SINHA,S.BANERJEE,D.ROY,D.CHATTOPADHYAY, JRNL AUTH 2 S.ROY JRNL TITL SMALL CATIONIC PROTEIN FROM A MARINE TURTLE HAS JRNL TITL 2 BETA-DEFENSIN-LIKE FOLD AND ANTIBACTERIAL AND ANTIVIRAL JRNL TITL 3 ACTIVITY. JRNL REF PROTEINS V. 64 524 2006 JRNL REFN ISSN 0887-3585 JRNL PMID 16700051 JRNL DOI 10.1002/PROT.20963 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XWINNMR 1.2, DISCOVER 3.0 REMARK 3 AUTHORS : BRUKER (XWINNMR), MOLECULAR SIMULATIONS INC. REMARK 3 (DISCOVER) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL OF REMARK 3 109 NOE-DERIVED DISTANCE RESTRAINTS, 25 ANGLE RESTRAINTS, 3 REMARK 3 DISULPHIDE RESTRAINTS AND 4 RESTRAINTS FROM HYDROGEN BONDS REMARK 4 REMARK 4 2B5B COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 05-OCT-05. REMARK 100 THE DEPOSITION ID IS D_1000034693. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 300 REMARK 210 PH : 4.5 REMARK 210 IONIC STRENGTH : 0.1M NACL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 5MM EGG-WHITE PROTEIN, 0.1M REMARK 210 NACL, PH=4.5, 90% H2O, 10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D TOCSY; 2D NOESY; DQF-COSY; REMARK 210 TQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : DYANA 1.5 REMARK 210 METHOD USED : SIMULATED ANNEALING, TORSION REMARK 210 ANGLE DYNAMICS, ENERGY REMARK 210 MINIMIZATION AND MOLECULAR REMARK 210 DYNAMICS AT CONSTANT TEMPERATURE, REMARK 210 TIME AND VOLUME REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 1000 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10 REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR TECHNIQUES 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: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 1 GLU A 1 CD GLU A 1 OE2 0.118 REMARK 500 1 ARG A 7 CZ ARG A 7 NH2 -0.085 REMARK 500 1 HIS A 15 CG HIS A 15 CD2 0.094 REMARK 500 1 GLU A 16 CD GLU A 16 OE2 0.113 REMARK 500 1 LYS A 36 C LYS A 36 OXT 0.181 REMARK 500 2 GLU A 1 CD GLU A 1 OE1 -0.069 REMARK 500 2 GLU A 1 CD GLU A 1 OE2 0.170 REMARK 500 2 GLU A 16 CD GLU A 16 OE2 0.104 REMARK 500 2 LYS A 36 C LYS A 36 OXT 0.145 REMARK 500 3 GLU A 1 CD GLU A 1 OE2 0.084 REMARK 500 3 HIS A 15 CG HIS A 15 CD2 0.092 REMARK 500 3 GLU A 16 CD GLU A 16 OE2 0.135 REMARK 500 4 HIS A 15 CG HIS A 15 CD2 0.081 REMARK 500 4 GLU A 16 CD GLU A 16 OE2 0.138 REMARK 500 5 GLU A 1 CD GLU A 1 OE2 0.125 REMARK 500 5 CYS A 8 CB CYS A 8 SG -0.105 REMARK 500 5 GLU A 16 CD GLU A 16 OE2 0.099 REMARK 500 5 LYS A 36 C LYS A 36 OXT 0.128 REMARK 500 6 GLU A 1 CD GLU A 1 OE2 0.091 REMARK 500 6 GLU A 16 CD GLU A 16 OE2 0.067 REMARK 500 6 LYS A 36 C LYS A 36 OXT 0.126 REMARK 500 7 GLU A 1 CD GLU A 1 OE2 0.082 REMARK 500 7 GLU A 16 CD GLU A 16 OE2 0.127 REMARK 500 7 LYS A 36 C LYS A 36 OXT 0.185 REMARK 500 8 GLU A 1 CD GLU A 1 OE1 -0.066 REMARK 500 8 CYS A 8 N CYS A 8 CA 0.134 REMARK 500 8 HIS A 15 CG HIS A 15 CD2 0.072 REMARK 500 8 GLU A 16 CD GLU A 16 OE2 0.089 REMARK 500 8 ILE A 28 N ILE A 28 CA 0.124 REMARK 500 8 LYS A 36 C LYS A 36 OXT 0.155 REMARK 500 9 GLU A 1 CD GLU A 1 OE2 0.106 REMARK 500 9 ARG A 7 CZ ARG A 7 NH2 -0.078 REMARK 500 9 GLU A 16 CD GLU A 16 OE2 0.097 REMARK 500 9 ARG A 17 CZ ARG A 17 NH2 -0.081 REMARK 500 9 LYS A 36 C LYS A 36 OXT 0.157 REMARK 500 10 GLU A 1 CD GLU A 1 OE2 0.114 REMARK 500 10 HIS A 15 CG HIS A 15 CD2 0.089 REMARK 500 10 GLU A 16 CD GLU A 16 OE2 0.108 REMARK 500 10 LYS A 36 C LYS A 36 OXT 0.185 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 1 CYS A 4 N - CA - CB ANGL. DEV. = -10.9 DEGREES REMARK 500 1 ARG A 7 CD - NE - CZ ANGL. DEV. = 9.0 DEGREES REMARK 500 1 ARG A 7 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES REMARK 500 1 ARG A 7 NE - CZ - NH2 ANGL. DEV. = -3.4 DEGREES REMARK 500 1 HIS A 15 ND1 - CE1 - NE2 ANGL. DEV. = 8.4 DEGREES REMARK 500 1 ARG A 17 NE - CZ - NH1 ANGL. DEV. = 3.2 DEGREES REMARK 500 1 ARG A 17 NE - CZ - NH2 ANGL. DEV. = -5.7 DEGREES REMARK 500 1 TYR A 22 N - CA - CB ANGL. DEV. = -12.7 DEGREES REMARK 500 1 TYR A 22 CB - CG - CD2 ANGL. DEV. = 4.0 DEGREES REMARK 500 1 TYR A 22 CB - CG - CD1 ANGL. DEV. = -4.9 DEGREES REMARK 500 1 CYS A 24 O - C - N ANGL. DEV. = -10.4 DEGREES REMARK 500 1 ILE A 28 CA - CB - CG1 ANGL. DEV. = 11.8 DEGREES REMARK 500 2 GLU A 1 N - CA - CB ANGL. DEV. = -11.2 DEGREES REMARK 500 2 LYS A 2 O - C - N ANGL. DEV. = -10.0 DEGREES REMARK 500 2 ARG A 7 NE - CZ - NH2 ANGL. DEV. = -6.3 DEGREES REMARK 500 2 HIS A 15 CG - ND1 - CE1 ANGL. DEV. = -8.6 DEGREES REMARK 500 2 HIS A 15 ND1 - CE1 - NE2 ANGL. DEV. = 10.7 DEGREES REMARK 500 2 ARG A 17 NE - CZ - NH1 ANGL. DEV. = 4.6 DEGREES REMARK 500 2 ARG A 17 NE - CZ - NH2 ANGL. DEV. = -5.9 DEGREES REMARK 500 2 TYR A 22 CB - CG - CD1 ANGL. DEV. = -6.4 DEGREES REMARK 500 2 TYR A 27 CB - CG - CD1 ANGL. DEV. = -4.4 DEGREES REMARK 500 2 CYS A 30 CB - CA - C ANGL. DEV. = 9.2 DEGREES REMARK 500 2 VAL A 31 CA - CB - CG1 ANGL. DEV. = 10.4 DEGREES REMARK 500 3 LYS A 2 CA - CB - CG ANGL. DEV. = 13.5 DEGREES REMARK 500 3 CYS A 8 CB - CA - C ANGL. DEV. = 8.3 DEGREES REMARK 500 3 HIS A 15 ND1 - CE1 - NE2 ANGL. DEV. = 7.9 DEGREES REMARK 500 3 ARG A 17 NE - CZ - NH1 ANGL. DEV. = 4.6 DEGREES REMARK 500 3 TYR A 22 N - CA - CB ANGL. DEV. = -12.2 DEGREES REMARK 500 3 TYR A 22 CB - CG - CD1 ANGL. DEV. = -5.5 DEGREES REMARK 500 3 CYS A 24 CA - CB - SG ANGL. DEV. = -11.0 DEGREES REMARK 500 3 VAL A 33 CA - CB - CG1 ANGL. DEV. = 9.3 DEGREES REMARK 500 4 ARG A 7 NE - CZ - NH1 ANGL. DEV. = 6.6 DEGREES REMARK 500 4 ARG A 7 NE - CZ - NH2 ANGL. DEV. = -6.8 DEGREES REMARK 500 4 HIS A 15 CG - ND1 - CE1 ANGL. DEV. = -9.3 DEGREES REMARK 500 4 HIS A 15 ND1 - CE1 - NE2 ANGL. DEV. = 11.8 DEGREES REMARK 500 4 ARG A 17 NE - CZ - NH1 ANGL. DEV. = 3.1 DEGREES REMARK 500 4 ARG A 17 NE - CZ - NH2 ANGL. DEV. = -4.4 DEGREES REMARK 500 4 TYR A 22 CG - CD2 - CE2 ANGL. DEV. = -5.2 DEGREES REMARK 500 4 CYS A 24 CB - CA - C ANGL. DEV. = 11.0 DEGREES REMARK 500 4 TYR A 27 CA - CB - CG ANGL. DEV. = 13.9 DEGREES REMARK 500 4 ILE A 28 CA - CB - CG1 ANGL. DEV. = 12.7 DEGREES REMARK 500 4 CYS A 30 N - CA - CB ANGL. DEV. = -12.4 DEGREES REMARK 500 5 CYS A 4 N - CA - CB ANGL. DEV. = -15.9 DEGREES REMARK 500 5 ARG A 7 NE - CZ - NH1 ANGL. DEV. = 4.3 DEGREES REMARK 500 5 LYS A 11 N - CA - CB ANGL. DEV. = -12.0 DEGREES REMARK 500 5 HIS A 15 CG - ND1 - CE1 ANGL. DEV. = -12.1 DEGREES REMARK 500 5 HIS A 15 ND1 - CE1 - NE2 ANGL. DEV. = 8.9 DEGREES REMARK 500 5 ARG A 17 NE - CZ - NH1 ANGL. DEV. = 5.4 DEGREES REMARK 500 5 ARG A 17 NE - CZ - NH2 ANGL. DEV. = -8.6 DEGREES REMARK 500 5 TYR A 22 CB - CG - CD2 ANGL. DEV. = -5.9 DEGREES REMARK 500 REMARK 500 THIS ENTRY HAS 92 ANGLE DEVIATIONS. 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 LYS A 3 78.74 -109.08 REMARK 500 1 THR A 9 -70.28 -116.66 REMARK 500 1 LEU A 10 -146.34 -110.04 REMARK 500 1 LYS A 14 -92.08 -62.07 REMARK 500 1 THR A 19 -23.25 83.85 REMARK 500 1 TYR A 22 -90.84 -136.29 REMARK 500 1 ASN A 23 -59.48 -151.94 REMARK 500 1 CYS A 24 -155.27 -70.40 REMARK 500 1 LYS A 26 38.97 -88.56 REMARK 500 1 TYR A 27 -122.23 -140.18 REMARK 500 1 CYS A 30 -101.04 -74.75 REMARK 500 1 VAL A 31 -45.20 -149.40 REMARK 500 1 LYS A 34 -113.73 -53.87 REMARK 500 2 THR A 9 -96.27 -117.83 REMARK 500 2 CYS A 12 151.96 -40.20 REMARK 500 2 LYS A 14 -76.04 -70.76 REMARK 500 2 THR A 19 4.16 51.39 REMARK 500 2 TYR A 22 -99.62 -118.02 REMARK 500 2 ASN A 23 -63.30 -150.55 REMARK 500 2 CYS A 24 -165.27 -53.23 REMARK 500 2 TYR A 27 -86.36 -104.20 REMARK 500 2 CYS A 30 -114.41 -62.92 REMARK 500 2 VAL A 31 -50.49 -134.18 REMARK 500 2 PRO A 32 61.78 -58.81 REMARK 500 2 LYS A 34 -113.46 -61.99 REMARK 500 3 ARG A 7 127.37 -171.68 REMARK 500 3 CYS A 8 -40.10 -134.15 REMARK 500 3 LEU A 10 -136.18 -114.78 REMARK 500 3 THR A 19 -34.72 66.26 REMARK 500 3 TYR A 22 -78.39 -133.16 REMARK 500 3 ASN A 23 -56.79 -164.13 REMARK 500 3 CYS A 24 -150.96 -68.21 REMARK 500 3 TYR A 27 -112.48 -122.52 REMARK 500 3 CYS A 30 -107.39 -74.99 REMARK 500 3 VAL A 31 -42.01 -139.22 REMARK 500 3 PRO A 32 61.48 -68.70 REMARK 500 3 LYS A 34 -121.16 -53.03 REMARK 500 4 LYS A 3 69.98 -100.63 REMARK 500 4 ARG A 7 114.20 -172.05 REMARK 500 4 THR A 9 -87.81 -122.80 REMARK 500 4 LEU A 10 -158.65 -84.41 REMARK 500 4 LYS A 14 -72.37 -68.23 REMARK 500 4 THR A 19 -40.09 80.48 REMARK 500 4 TYR A 22 -85.73 -121.43 REMARK 500 4 ASN A 23 -68.09 -163.64 REMARK 500 4 CYS A 24 -162.46 -60.32 REMARK 500 4 TYR A 27 -92.63 -109.42 REMARK 500 4 CYS A 30 -104.45 -73.54 REMARK 500 4 VAL A 31 -30.89 -154.03 REMARK 500 4 LYS A 34 -113.48 -44.99 REMARK 500 REMARK 500 THIS ENTRY HAS 127 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 ARG A 7 CYS A 8 1 143.09 REMARK 500 CYS A 8 THR A 9 1 134.05 REMARK 500 GLU A 16 ARG A 17 1 -149.60 REMARK 500 PRO A 21 TYR A 22 1 -147.89 REMARK 500 ASN A 23 CYS A 24 1 141.20 REMARK 500 VAL A 31 PRO A 32 1 144.53 REMARK 500 CYS A 8 THR A 9 2 112.50 REMARK 500 ASN A 23 CYS A 24 2 133.13 REMARK 500 LYS A 26 TYR A 27 2 -149.48 REMARK 500 VAL A 31 PRO A 32 2 142.84 REMARK 500 CYS A 8 THR A 9 3 123.68 REMARK 500 HIS A 15 GLU A 16 3 -141.87 REMARK 500 GLU A 16 ARG A 17 3 -140.92 REMARK 500 PRO A 21 TYR A 22 3 -142.54 REMARK 500 ASN A 23 CYS A 24 3 140.58 REMARK 500 CYS A 29 CYS A 30 3 148.90 REMARK 500 VAL A 31 PRO A 32 3 143.19 REMARK 500 CYS A 4 PRO A 5 4 41.42 REMARK 500 ARG A 7 CYS A 8 4 147.92 REMARK 500 CYS A 8 THR A 9 4 131.06 REMARK 500 PRO A 21 TYR A 22 4 -145.54 REMARK 500 ASN A 23 CYS A 24 4 138.41 REMARK 500 ILE A 28 CYS A 29 4 -148.67 REMARK 500 VAL A 31 PRO A 32 4 130.92 REMARK 500 CYS A 8 THR A 9 5 119.60 REMARK 500 PRO A 21 TYR A 22 5 -134.69 REMARK 500 ASN A 23 CYS A 24 5 141.33 REMARK 500 LYS A 26 TYR A 27 5 -145.62 REMARK 500 VAL A 31 PRO A 32 5 136.25 REMARK 500 ARG A 7 CYS A 8 6 149.51 REMARK 500 CYS A 8 THR A 9 6 123.75 REMARK 500 GLU A 16 ARG A 17 6 -147.16 REMARK 500 PRO A 21 TYR A 22 6 -142.37 REMARK 500 ASN A 23 CYS A 24 6 133.72 REMARK 500 VAL A 31 PRO A 32 6 144.08 REMARK 500 ARG A 7 CYS A 8 7 140.93 REMARK 500 CYS A 8 THR A 9 7 138.80 REMARK 500 HIS A 15 GLU A 16 7 -144.26 REMARK 500 PRO A 21 TYR A 22 7 -136.44 REMARK 500 ASN A 23 CYS A 24 7 134.09 REMARK 500 ILE A 28 CYS A 29 7 -149.14 REMARK 500 VAL A 31 PRO A 32 7 149.54 REMARK 500 CYS A 4 PRO A 5 8 32.44 REMARK 500 ARG A 7 CYS A 8 8 148.83 REMARK 500 CYS A 8 THR A 9 8 109.01 REMARK 500 HIS A 15 GLU A 16 8 -147.33 REMARK 500 PRO A 21 TYR A 22 8 -137.96 REMARK 500 ASN A 23 CYS A 24 8 129.43 REMARK 500 CYS A 24 GLY A 25 8 -145.00 REMARK 500 VAL A 31 PRO A 32 8 144.54 REMARK 500 REMARK 500 THIS ENTRY HAS 64 NON CIS, NON-TRANS OMEGA 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 TYR A 22 0.10 SIDE CHAIN REMARK 500 2 TYR A 22 0.07 SIDE CHAIN REMARK 500 4 TYR A 22 0.08 SIDE CHAIN REMARK 500 4 TYR A 27 0.07 SIDE CHAIN REMARK 500 5 TYR A 22 0.15 SIDE CHAIN REMARK 500 6 TYR A 22 0.17 SIDE CHAIN REMARK 500 7 TYR A 22 0.12 SIDE CHAIN REMARK 500 8 TYR A 27 0.09 SIDE CHAIN REMARK 500 9 TYR A 22 0.11 SIDE CHAIN REMARK 500 10 TYR A 22 0.14 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY REMARK 500 REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 500 I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI ANGLE REMARK 500 7 GLY A 25 -10.54 REMARK 500 10 THR A 9 -12.67 REMARK 500 10 VAL A 35 -11.20 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1KJ6 RELATED DB: PDB REMARK 900 HAS SIMILAR STRUCTURAL ELEMENTS LIKE BETA-SHEETS AND 3 DISULPHIDE REMARK 900 BRIDGES. REMARK 999 REMARK 999 SEQUENCE REMARK 999 THE SEQUENCE OF THE PROTEIN HAS NOT BEEN DEPOSITED REMARK 999 INTO ANY SEQUENCE DATABASE. DBREF 2B5B A 1 36 PDB 2B5B 2B5B 1 36 SEQRES 1 A 36 GLU LYS LYS CYS PRO GLY ARG CYS THR LEU LYS CYS GLY SEQRES 2 A 36 LYS HIS GLU ARG PRO THR LEU PRO TYR ASN CYS GLY LYS SEQRES 3 A 36 TYR ILE CYS CYS VAL PRO VAL LYS VAL LYS SSBOND 1 CYS A 4 CYS A 30 1555 1555 2.04 SSBOND 2 CYS A 8 CYS A 29 1555 1555 1.99 SSBOND 3 CYS A 12 CYS A 24 1555 1555 2.00 CISPEP 1 CYS A 4 PRO A 5 1 17.37 CISPEP 2 CYS A 4 PRO A 5 2 17.78 CISPEP 3 CYS A 4 PRO A 5 3 15.39 CISPEP 4 CYS A 4 PRO A 5 5 28.17 CISPEP 5 CYS A 4 PRO A 5 6 15.23 CISPEP 6 CYS A 4 PRO A 5 7 7.59 CISPEP 7 CYS A 4 PRO A 5 10 24.51 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 - 9 20 Bytes