HEADER ELECTRON TRANSPORT 04-APR-02 1LC2
TITLE SOLUTION STRUCTURE OF REDUCED HORSE HEART CYTOCHROME C IN
TITLE 2 30% ACETONITRILE SOLUTION, NMR 30 STRUCTURES
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: CYTOCHROME C;
COMPND 3 CHAIN: A;
COMPND 4 SYNONYM: FERROCYTOCHROME C
SOURCE MOL_ID: 1;
SOURCE 2 ORGANISM_SCIENTIFIC: EQUUS CABALLUS;
SOURCE 3 ORGANISM_COMMON: HORSE;
SOURCE 4 ORGANISM_TAXID: 9796;
SOURCE 5 ORGAN: HEART
KEYWDS CYTOCHROME C, ORGANIC SOLVENT, ELECTRON TRANSPORT
EXPDTA SOLUTION NMR
NUMMDL 30
AUTHOR S.G.SIVAKOLUNDU,P.A.MABROUK
REVDAT 2 24-FEB-09 1LC2 1 VERSN
REVDAT 1 03-JUN-03 1LC2 0
JRNL AUTH S.G.SIVAKOLUNDU,P.A.MABROUK
JRNL TITL STRUCTURE FUNCTION RELATIONSHIP OF REDUCED
JRNL TITL 2 CYTOCHROME C PROBED BY COMPLETE SOLUTION STRUCTURE
JRNL TITL 3 DETERMINATION IN 30% ACETONITRILE/WATER SOLUTION
JRNL REF J.BIOL.INORG.CHEM. V. 8 527 2003
JRNL REFN ISSN 0949-8257
JRNL PMID 12764601
REMARK 1
REMARK 2
REMARK 2 RESOLUTION. NOT APPLICABLE.
REMARK 3
REMARK 3 REFINEMENT.
REMARK 3 PROGRAM : AMBER 5.0
REMARK 3 AUTHORS : CASE, PEARLMAN, CALDWELL, CHEATHAM III, ROSS,
REMARK 3 SIMMERLING, DARDEN, MERZ, STANTON, CHENG,
REMARK 3 VINCENT, CROWLEY, FERGUSON, RADMER, SEIBEL,
REMARK 3 SINGH, WEINER, KOLLMAN
REMARK 3
REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL
REMARK 3 OF 2232 NOE-BASED DISTANCE RESTRAINTS AND 73 DIHEDRAL ANGLE
REMARK 3 RESTRAINTS
REMARK 4
REMARK 4 1LC2 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 100
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 11-APR-02.
REMARK 100 THE RCSB ID CODE IS RCSB015827.
REMARK 210
REMARK 210 EXPERIMENTAL DETAILS
REMARK 210 EXPERIMENT TYPE : NMR
REMARK 210 TEMPERATURE (KELVIN) : 298
REMARK 210 PH : 7.2
REMARK 210 IONIC STRENGTH : 50MM
REMARK 210 PRESSURE : 1 ATM
REMARK 210 SAMPLE CONTENTS : 5MM FERROCYTOCHROME C 1H;
REMARK 210 50MM PHOSPHATE BUFFER; 70%
REMARK 210 H2O, 30% CD3CN
REMARK 210
REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY, NOESY
REMARK 210 SPECTROMETER FIELD STRENGTH : 591.1 MHZ
REMARK 210 SPECTROMETER MODEL : HOME BUILT
REMARK 210 SPECTROMETER MANUFACTURER : HOME BUILT
REMARK 210
REMARK 210 STRUCTURE DETERMINATION.
REMARK 210 SOFTWARE USED : RNMR 1.0, FELIX 2000, DYANA
REMARK 210 1.5, AMBER 5.0
REMARK 210 METHOD USED : SIMULATED ANNEALING, TORSION
REMARK 210 ANGLE DYNAMICS, RESTRAINED
REMARK 210 ENERGY MINIMIZATION
REMARK 210
REMARK 210 CONFORMERS, NUMBER CALCULATED : 30
REMARK 210 CONFORMERS, NUMBER SUBMITTED : 30
REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST
REMARK 210 RESTRAINT VIOLATIONS
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 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 2 ARG A 38 NE - CZ - NH1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 2 ARG A 91 NE - CZ - NH1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 2 ARG A 91 NE - CZ - NH2 ANGL. DEV. = -3.5 DEGREES
REMARK 500 3 ARG A 91 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 4 ARG A 91 NE - CZ - NH1 ANGL. DEV. = 3.9 DEGREES
REMARK 500 4 ARG A 91 NE - CZ - NH2 ANGL. DEV. = -3.4 DEGREES
REMARK 500 5 ARG A 91 NE - CZ - NH1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 7 ARG A 91 NE - CZ - NH1 ANGL. DEV. = 4.0 DEGREES
REMARK 500 8 ARG A 38 NE - CZ - NH1 ANGL. DEV. = 4.1 DEGREES
REMARK 500 8 ARG A 91 NE - CZ - NH1 ANGL. DEV. = 3.9 DEGREES
REMARK 500 9 ARG A 38 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 10 ARG A 91 NE - CZ - NH1 ANGL. DEV. = 3.5 DEGREES
REMARK 500 11 ARG A 91 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 15 ARG A 38 NE - CZ - NH1 ANGL. DEV. = 3.9 DEGREES
REMARK 500 16 ARG A 38 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 16 ARG A 91 NE - CZ - NH1 ANGL. DEV. = 4.2 DEGREES
REMARK 500 17 TYR A 48 CB - CG - CD2 ANGL. DEV. = -4.0 DEGREES
REMARK 500 18 ARG A 91 NE - CZ - NH1 ANGL. DEV. = 5.0 DEGREES
REMARK 500 19 ARG A 38 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 19 ARG A 91 NE - CZ - NH1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 21 ARG A 38 NE - CZ - NH1 ANGL. DEV. = 3.2 DEGREES
REMARK 500 21 ARG A 91 NE - CZ - NH1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 22 ARG A 91 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES
REMARK 500 24 ARG A 38 NE - CZ - NH1 ANGL. DEV. = 4.6 DEGREES
REMARK 500 25 ARG A 38 NE - CZ - NH1 ANGL. DEV. = 3.1 DEGREES
REMARK 500 25 ARG A 91 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 26 ARG A 38 NE - CZ - NH1 ANGL. DEV. = 4.3 DEGREES
REMARK 500 26 ARG A 91 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES
REMARK 500 28 ARG A 38 NE - CZ - NH1 ANGL. DEV. = 3.8 DEGREES
REMARK 500 28 ARG A 91 NE - CZ - NH1 ANGL. DEV. = 4.1 DEGREES
REMARK 500 28 ARG A 91 NE - CZ - NH2 ANGL. DEV. = -3.5 DEGREES
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 CYS A 17 -33.64 -141.15
REMARK 500 1 VAL A 20 -66.39 -143.42
REMARK 500 1 LYS A 25 97.76 -162.43
REMARK 500 1 THR A 28 -10.42 -154.30
REMARK 500 1 LEU A 32 81.50 -68.70
REMARK 500 1 HIS A 33 73.14 -62.68
REMARK 500 1 LEU A 35 -48.60 68.29
REMARK 500 1 ARG A 38 -127.93 -86.89
REMARK 500 1 PRO A 44 -160.19 -76.01
REMARK 500 1 TYR A 48 -85.72 -153.55
REMARK 500 1 ILE A 57 -6.18 -171.66
REMARK 500 1 THR A 58 115.95 55.84
REMARK 500 1 GLU A 62 -71.65 -71.96
REMARK 500 1 ASN A 70 91.71 -163.30
REMARK 500 1 MET A 80 84.20 25.31
REMARK 500 1 PHE A 82 -45.41 -163.34
REMARK 500 1 ALA A 83 0.96 46.58
REMARK 500 1 LYS A 86 -56.87 62.29
REMARK 500 1 ALA A 101 1.28 -61.19
REMARK 500 1 ASN A 103 -34.59 -153.57
REMARK 500 2 VAL A 11 29.62 -76.04
REMARK 500 2 LYS A 13 -55.59 -126.99
REMARK 500 2 HIS A 18 12.17 -150.47
REMARK 500 2 THR A 19 104.90 -42.76
REMARK 500 2 VAL A 20 -8.27 -142.29
REMARK 500 2 HIS A 26 -96.81 -81.57
REMARK 500 2 LYS A 27 106.51 56.33
REMARK 500 2 THR A 28 -31.42 57.85
REMARK 500 2 ASN A 31 142.16 59.57
REMARK 500 2 ALA A 51 -83.87 53.67
REMARK 500 2 LYS A 55 -1.31 -163.29
REMARK 500 2 LYS A 60 -176.73 -171.30
REMARK 500 2 GLU A 62 12.68 -66.21
REMARK 500 2 THR A 63 -34.80 -157.67
REMARK 500 2 ASN A 70 76.79 -163.84
REMARK 500 2 THR A 78 83.26 -60.56
REMARK 500 2 LYS A 79 31.96 -68.22
REMARK 500 2 PHE A 82 -35.90 -163.43
REMARK 500 2 ALA A 83 -3.96 46.22
REMARK 500 2 LYS A 87 -67.37 -160.59
REMARK 500 2 LYS A 88 -53.72 172.38
REMARK 500 2 ASN A 103 -73.24 -153.05
REMARK 500 3 CYS A 17 -34.70 -141.23
REMARK 500 3 THR A 19 -88.93 38.58
REMARK 500 3 VAL A 20 48.51 37.48
REMARK 500 3 LYS A 22 -40.99 -154.14
REMARK 500 3 THR A 28 -19.77 56.26
REMARK 500 3 ASN A 31 11.25 -65.29
REMARK 500 3 LEU A 32 -33.25 50.52
REMARK 500 3 HIS A 33 72.58 34.50
REMARK 500 3 LEU A 35 -68.08 60.51
REMARK 500 3 ARG A 38 -96.19 -78.81
REMARK 500 3 ASP A 50 -80.44 -75.47
REMARK 500 3 ALA A 51 69.42 -56.97
REMARK 500 3 ASN A 52 -70.89 -161.68
REMARK 500 3 THR A 58 130.59 55.77
REMARK 500 3 LYS A 60 -51.46 -163.64
REMARK 500 3 GLU A 61 -55.57 171.87
REMARK 500 3 ASN A 70 64.84 -162.78
REMARK 500 3 LYS A 79 27.11 -68.97
REMARK 500 3 PHE A 82 -32.28 -163.85
REMARK 500 3 ALA A 83 -24.06 46.70
REMARK 500 3 ASN A 103 3.34 -154.90
REMARK 500 4 THR A 19 -82.17 37.42
REMARK 500 4 VAL A 20 -51.93 46.25
REMARK 500 4 LYS A 22 22.57 -152.49
REMARK 500 4 THR A 28 -29.03 56.62
REMARK 500 4 PRO A 30 1.57 -59.66
REMARK 500 4 ASN A 31 143.02 63.11
REMARK 500 4 LEU A 35 -168.14 -62.18
REMARK 500 4 ARG A 38 -145.23 -74.58
REMARK 500 4 PHE A 46 -42.58 -147.62
REMARK 500 4 THR A 47 83.76 60.02
REMARK 500 4 THR A 49 175.87 50.18
REMARK 500 4 TRP A 59 97.42 45.28
REMARK 500 4 ASN A 70 75.61 -163.50
REMARK 500 4 THR A 78 -39.67 59.93
REMARK 500 4 LYS A 79 -57.59 59.97
REMARK 500 4 MET A 80 87.71 -3.70
REMARK 500 4 PHE A 82 -27.08 -163.01
REMARK 500 4 ALA A 83 -12.57 46.86
REMARK 500 4 ASN A 103 9.45 -153.26
REMARK 500 5 CYS A 17 -44.87 -143.92
REMARK 500 5 THR A 19 -77.06 -150.19
REMARK 500 5 VAL A 20 -18.52 49.75
REMARK 500 5 GLU A 21 51.21 -68.42
REMARK 500 5 LYS A 22 -21.79 57.71
REMARK 500 5 LYS A 25 65.99 -164.81
REMARK 500 5 LYS A 27 -25.59 -142.14
REMARK 500 5 THR A 28 -19.59 -153.01
REMARK 500 5 PRO A 30 38.98 -78.40
REMARK 500 5 ASN A 31 -163.37 56.42
REMARK 500 5 LEU A 32 27.44 -143.56
REMARK 500 5 HIS A 33 107.26 -53.14
REMARK 500 5 ALA A 43 109.43 -51.38
REMARK 500 5 PHE A 46 -79.94 -157.20
REMARK 500 5 THR A 47 102.13 55.28
REMARK 500 5 ILE A 57 4.31 -55.40
REMARK 500 5 THR A 58 104.58 55.62
REMARK 500 5 GLU A 61 23.71 -68.61
REMARK 500 5 GLU A 62 17.48 -158.91
REMARK 500 5 THR A 63 -37.55 -158.45
REMARK 500 5 ASN A 70 75.94 -161.38
REMARK 500 5 LYS A 72 32.38 -73.77
REMARK 500 5 LYS A 73 -43.65 -160.26
REMARK 500 5 MET A 80 92.64 -54.75
REMARK 500 5 ILE A 81 83.22 -69.77
REMARK 500 5 PHE A 82 -53.47 -162.30
REMARK 500 5 ALA A 83 87.86 34.71
REMARK 500 5 LYS A 86 148.33 73.63
REMARK 500 5 LYS A 87 -13.03 46.95
REMARK 500 5 LYS A 88 -9.72 49.11
REMARK 500 5 ASN A 103 43.73 -153.61
REMARK 500 6 CYS A 17 -34.82 -143.24
REMARK 500 6 THR A 19 90.29 -160.92
REMARK 500 6 THR A 28 -20.04 -154.10
REMARK 500 6 HIS A 33 -179.24 -55.56
REMARK 500 6 PHE A 36 86.19 68.38
REMARK 500 6 ARG A 38 -94.26 -152.21
REMARK 500 6 LYS A 39 -129.41 -154.50
REMARK 500 6 PHE A 46 -41.04 -141.72
REMARK 500 6 THR A 47 87.79 43.91
REMARK 500 6 ALA A 51 30.64 -67.32
REMARK 500 6 ASN A 52 -70.16 -161.23
REMARK 500 6 ILE A 57 0.47 -55.45
REMARK 500 6 THR A 58 107.51 55.47
REMARK 500 6 GLU A 61 35.28 -67.35
REMARK 500 6 GLU A 62 -74.54 -162.06
REMARK 500 6 ASN A 70 97.71 -162.25
REMARK 500 6 MET A 80 109.32 -57.57
REMARK 500 6 PHE A 82 -42.74 -163.85
REMARK 500 6 ALA A 83 -146.19 46.67
REMARK 500 6 LYS A 87 -17.89 -169.31
REMARK 500 6 LYS A 88 -56.56 47.50
REMARK 500 6 ASN A 103 -4.21 -153.22
REMARK 500 7 CYS A 17 -34.68 -143.43
REMARK 500 7 VAL A 20 -41.76 -162.34
REMARK 500 7 LYS A 27 -82.08 -144.27
REMARK 500 7 LEU A 32 55.10 38.85
REMARK 500 7 HIS A 33 84.73 -56.94
REMARK 500 7 GLN A 42 6.32 -64.98
REMARK 500 7 PHE A 46 -14.33 48.62
REMARK 500 7 THR A 47 75.82 76.38
REMARK 500 7 ASP A 50 -157.33 46.30
REMARK 500 7 ALA A 51 -76.12 60.25
REMARK 500 7 ASN A 52 -71.64 -49.94
REMARK 500 7 ILE A 57 -1.40 -171.07
REMARK 500 7 THR A 58 106.21 55.39
REMARK 500 7 GLU A 61 41.93 -69.91
REMARK 500 7 GLU A 62 -64.45 -161.64
REMARK 500 7 ASN A 70 76.77 -160.60
REMARK 500 7 THR A 78 147.60 74.86
REMARK 500 7 LYS A 79 21.60 -141.56
REMARK 500 7 MET A 80 98.60 -59.49
REMARK 500 7 PHE A 82 107.05 -163.64
REMARK 500 7 ALA A 83 -162.04 -75.89
REMARK 500 7 ILE A 85 -122.52 44.71
REMARK 500 7 LYS A 86 -73.80 -142.31
REMARK 500 7 ASN A 103 -53.80 -151.40
REMARK 500 8 CYS A 17 -26.95 -143.03
REMARK 500 8 GLU A 21 4.74 -63.82
REMARK 500 8 LYS A 22 13.57 -149.79
REMARK 500 8 HIS A 26 61.01 -68.02
REMARK 500 8 THR A 28 -18.93 -153.74
REMARK 500 8 PRO A 30 22.86 -67.96
REMARK 500 8 ASN A 31 6.38 49.56
REMARK 500 8 LEU A 32 -34.21 70.11
REMARK 500 8 HIS A 33 68.11 33.43
REMARK 500 8 LEU A 35 -93.77 -71.17
REMARK 500 8 PHE A 36 62.05 33.86
REMARK 500 8 THR A 40 -71.57 -67.55
REMARK 500 8 ASP A 50 36.38 -75.07
REMARK 500 8 ASN A 52 -33.97 -160.66
REMARK 500 8 ILE A 57 14.33 -61.24
REMARK 500 8 THR A 58 81.14 40.60
REMARK 500 8 LYS A 60 -73.72 -161.46
REMARK 500 8 GLU A 61 20.32 -164.68
REMARK 500 8 GLU A 62 -63.83 -160.72
REMARK 500 8 ASN A 70 72.25 -163.46
REMARK 500 8 MET A 80 107.55 -50.14
REMARK 500 8 PHE A 82 92.44 -162.93
REMARK 500 8 ILE A 85 -96.29 -96.06
REMARK 500 8 LYS A 87 -73.70 47.22
REMARK 500 8 LYS A 88 -28.88 -164.18
REMARK 500 8 ASN A 103 15.87 -155.80
REMARK 500 9 LYS A 13 -63.52 -132.02
REMARK 500 9 CYS A 17 -21.28 -141.67
REMARK 500 9 THR A 19 -79.22 54.94
REMARK 500 9 VAL A 20 -59.81 46.95
REMARK 500 9 LYS A 27 -86.86 -144.14
REMARK 500 9 PRO A 30 -144.86 -71.64
REMARK 500 9 HIS A 33 81.98 -64.13
REMARK 500 9 LEU A 35 -161.68 55.11
REMARK 500 9 PHE A 36 64.37 60.43
REMARK 500 9 PRO A 44 -126.57 -84.81
REMARK 500 9 ASN A 52 -70.06 -64.62
REMARK 500 9 THR A 58 118.96 56.73
REMARK 500 9 GLU A 62 15.89 -57.93
REMARK 500 9 THR A 63 -43.07 -158.15
REMARK 500 9 ASN A 70 71.13 -161.98
REMARK 500 9 LYS A 72 33.43 -70.28
REMARK 500 9 LYS A 73 -39.14 -161.91
REMARK 500 9 LYS A 79 -45.93 64.87
REMARK 500 9 MET A 80 97.51 2.70
REMARK 500 9 PHE A 82 -66.60 -162.45
REMARK 500 9 ALA A 83 -0.56 46.11
REMARK 500 9 ASN A 103 -16.82 -153.92
REMARK 500 10 LYS A 7 26.98 -67.09
REMARK 500 10 LYS A 8 -28.50 -161.01
REMARK 500 10 CYS A 17 -30.22 -141.84
REMARK 500 10 THR A 19 12.96 56.13
REMARK 500 10 GLU A 21 0.15 87.95
REMARK 500 10 LYS A 25 -166.51 -163.13
REMARK 500 10 THR A 28 -31.21 -154.66
REMARK 500 10 ASN A 31 145.34 64.92
REMARK 500 10 HIS A 33 -161.93 -67.78
REMARK 500 10 ARG A 38 -99.45 -152.82
REMARK 500 10 LYS A 39 -165.94 -178.35
REMARK 500 10 THR A 40 -140.70 -76.56
REMARK 500 10 ALA A 43 110.75 -164.85
REMARK 500 10 THR A 47 127.07 77.52
REMARK 500 10 ILE A 57 -101.42 -50.33
REMARK 500 10 THR A 58 -27.42 -155.10
REMARK 500 10 TRP A 59 95.93 40.15
REMARK 500 10 GLU A 62 19.67 -64.97
REMARK 500 10 THR A 63 -45.73 -160.05
REMARK 500 10 ASN A 70 72.43 -162.28
REMARK 500 10 MET A 80 83.29 8.84
REMARK 500 10 PHE A 82 -52.29 -163.15
REMARK 500 10 ALA A 83 82.82 40.15
REMARK 500 10 LYS A 86 174.44 161.45
REMARK 500 10 LYS A 87 -98.59 43.64
REMARK 500 10 LYS A 88 -49.00 -171.85
REMARK 500 10 ASN A 103 24.77 -154.05
REMARK 500 11 CYS A 17 -28.83 -143.13
REMARK 500 11 THR A 19 84.35 35.11
REMARK 500 11 LYS A 22 -120.84 50.98
REMARK 500 11 LYS A 25 105.36 -162.19
REMARK 500 11 HIS A 26 70.19 -67.80
REMARK 500 11 THR A 28 -9.69 -153.39
REMARK 500 11 LEU A 32 73.68 40.30
REMARK 500 11 HIS A 33 -164.51 -53.34
REMARK 500 11 PHE A 36 95.95 -66.21
REMARK 500 11 GLN A 42 -5.01 -141.81
REMARK 500 11 ALA A 51 -46.21 -139.27
REMARK 500 11 LYS A 55 60.08 -161.16
REMARK 500 11 ILE A 57 5.84 -169.99
REMARK 500 11 THR A 58 118.77 56.00
REMARK 500 11 LYS A 60 -179.05 -171.03
REMARK 500 11 GLU A 61 27.73 -62.06
REMARK 500 11 GLU A 62 9.28 -160.07
REMARK 500 11 THR A 63 -26.78 -157.71
REMARK 500 11 ASN A 70 67.45 -161.19
REMARK 500 11 THR A 78 155.89 67.85
REMARK 500 11 LYS A 79 19.64 -140.68
REMARK 500 11 MET A 80 79.95 -67.78
REMARK 500 11 PHE A 82 -40.55 -164.09
REMARK 500 11 ALA A 83 -128.69 45.98
REMARK 500 11 LYS A 87 -144.97 -160.37
REMARK 500 11 LYS A 88 -31.73 -163.64
REMARK 500 11 ASN A 103 -15.50 -153.98
REMARK 500 12 LYS A 13 -56.98 -122.12
REMARK 500 12 VAL A 20 -38.24 -141.78
REMARK 500 12 THR A 28 -31.41 56.85
REMARK 500 12 LEU A 32 93.27 -64.74
REMARK 500 12 HIS A 33 -170.15 -60.60
REMARK 500 12 TYR A 48 -96.71 -157.05
REMARK 500 12 ASN A 52 -74.77 -72.80
REMARK 500 12 GLU A 62 20.57 -62.88
REMARK 500 12 THR A 63 -36.84 -158.37
REMARK 500 12 ASN A 70 77.94 -162.25
REMARK 500 12 LYS A 72 23.28 -67.58
REMARK 500 12 LYS A 73 -31.97 -161.36
REMARK 500 12 PRO A 76 22.17 -75.98
REMARK 500 12 LYS A 79 -70.71 60.63
REMARK 500 12 MET A 80 92.31 23.30
REMARK 500 12 PHE A 82 -70.16 -162.76
REMARK 500 12 ALA A 83 87.09 45.51
REMARK 500 12 LYS A 100 -62.06 -93.75
REMARK 500 12 ASN A 103 -10.45 -153.56
REMARK 500 13 CYS A 14 -43.48 -131.80
REMARK 500 13 GLN A 16 -1.57 -59.44
REMARK 500 13 CYS A 17 -33.16 -143.16
REMARK 500 13 THR A 19 -68.17 57.60
REMARK 500 13 VAL A 20 -96.88 39.22
REMARK 500 13 HIS A 26 67.68 -152.74
REMARK 500 13 LYS A 27 -78.73 -96.05
REMARK 500 13 HIS A 33 -170.83 -67.30
REMARK 500 13 LEU A 35 -46.79 -136.56
REMARK 500 13 ARG A 38 -97.28 -81.45
REMARK 500 13 LYS A 39 -119.95 -152.42
REMARK 500 13 PRO A 44 -119.24 -83.84
REMARK 500 13 ASP A 50 -169.46 47.42
REMARK 500 13 ALA A 51 -42.82 60.23
REMARK 500 13 ILE A 57 -7.55 -54.84
REMARK 500 13 THR A 58 108.47 57.62
REMARK 500 13 LYS A 60 -28.88 -163.93
REMARK 500 13 GLU A 61 -72.50 163.23
REMARK 500 13 ASN A 70 80.49 -162.39
REMARK 500 13 LYS A 79 -71.08 -87.12
REMARK 500 13 MET A 80 101.17 28.61
REMARK 500 13 ILE A 81 54.30 -64.20
REMARK 500 13 ALA A 83 -155.82 -163.51
REMARK 500 13 ILE A 85 -112.19 42.96
REMARK 500 13 LYS A 86 -69.65 -149.70
REMARK 500 13 ASN A 103 -42.35 -151.37
REMARK 500 14 CYS A 17 -14.32 -142.09
REMARK 500 14 THR A 19 11.62 39.46
REMARK 500 14 LYS A 25 91.28 -62.20
REMARK 500 14 HIS A 26 66.14 -69.17
REMARK 500 14 THR A 28 -14.95 57.68
REMARK 500 14 ASN A 31 -11.46 47.73
REMARK 500 14 HIS A 33 108.22 -52.67
REMARK 500 14 LEU A 35 -175.85 -58.78
REMARK 500 14 PHE A 36 64.97 60.39
REMARK 500 14 GLN A 42 -7.38 54.64
REMARK 500 14 PRO A 44 -175.25 -69.53
REMARK 500 14 ILE A 57 -6.29 -52.28
REMARK 500 14 THR A 58 117.92 58.38
REMARK 500 14 ASN A 70 100.13 -162.81
REMARK 500 14 THR A 78 90.43 34.65
REMARK 500 14 ILE A 81 78.56 -69.51
REMARK 500 14 PHE A 82 -72.42 -162.73
REMARK 500 14 ALA A 83 -70.60 46.59
REMARK 500 14 LYS A 86 -169.80 163.58
REMARK 500 14 LYS A 87 -70.21 -54.64
REMARK 500 14 LYS A 88 -51.50 -163.71
REMARK 500 14 ASN A 103 -22.24 -153.32
REMARK 500 15 GLN A 12 -70.23 -94.25
REMARK 500 15 CYS A 17 -25.03 -142.74
REMARK 500 15 THR A 19 46.52 -75.17
REMARK 500 15 LYS A 27 -76.55 -144.39
REMARK 500 15 HIS A 33 73.66 -54.84
REMARK 500 15 LEU A 35 -122.79 112.06
REMARK 500 15 PHE A 36 64.81 32.72
REMARK 500 15 ARG A 38 11.00 -64.62
REMARK 500 15 LYS A 39 147.20 79.03
REMARK 500 15 ALA A 43 105.13 -51.18
REMARK 500 15 TYR A 48 -105.14 -155.26
REMARK 500 15 ASP A 50 -50.14 48.95
REMARK 500 15 ILE A 57 13.05 -170.71
REMARK 500 15 LYS A 60 -167.47 -177.72
REMARK 500 15 GLU A 61 32.81 -68.74
REMARK 500 15 GLU A 62 -57.67 -162.21
REMARK 500 15 ASN A 70 86.88 -161.34
REMARK 500 15 LYS A 79 -88.21 47.83
REMARK 500 15 MET A 80 90.12 15.21
REMARK 500 15 PHE A 82 66.63 -163.28
REMARK 500 15 LYS A 86 -85.09 -66.83
REMARK 500 15 ASN A 103 -1.84 -151.32
REMARK 500 16 LYS A 7 38.70 -69.23
REMARK 500 16 LYS A 8 -42.16 -161.35
REMARK 500 16 CYS A 17 -17.57 -143.22
REMARK 500 16 THR A 19 24.30 -67.15
REMARK 500 16 LYS A 22 13.05 -150.31
REMARK 500 16 LYS A 27 -46.66 -143.11
REMARK 500 16 THR A 28 -30.75 -154.06
REMARK 500 16 ARG A 38 3.92 -63.58
REMARK 500 16 LYS A 39 -0.76 70.58
REMARK 500 16 THR A 40 -43.73 52.47
REMARK 500 16 ALA A 43 119.02 -164.92
REMARK 500 16 THR A 47 88.76 -154.79
REMARK 500 16 THR A 58 128.61 57.38
REMARK 500 16 LYS A 60 175.18 175.33
REMARK 500 16 THR A 63 -31.07 -160.53
REMARK 500 16 ASN A 70 77.05 -163.15
REMARK 500 16 THR A 78 115.63 -36.68
REMARK 500 16 MET A 80 92.13 -60.40
REMARK 500 16 LYS A 86 -78.40 -67.37
REMARK 500 16 ARG A 91 2.58 -64.84
REMARK 500 16 GLU A 92 -5.40 -157.18
REMARK 500 16 ASN A 103 -0.78 -153.34
REMARK 500 17 VAL A 20 -35.91 -156.65
REMARK 500 17 LYS A 22 7.35 -151.17
REMARK 500 17 LYS A 25 -152.78 -77.13
REMARK 500 17 LYS A 27 -25.86 -143.57
REMARK 500 17 THR A 28 -21.27 -152.86
REMARK 500 17 HIS A 33 87.65 -54.18
REMARK 500 17 PHE A 36 76.41 75.52
REMARK 500 17 ARG A 38 -84.17 -152.53
REMARK 500 17 THR A 40 -132.72 -67.15
REMARK 500 17 GLN A 42 3.52 -152.23
REMARK 500 17 PHE A 46 -143.73 43.60
REMARK 500 17 THR A 47 108.76 -164.50
REMARK 500 17 LYS A 60 -44.98 -160.82
REMARK 500 17 GLU A 61 -69.82 -170.03
REMARK 500 17 ASN A 70 106.19 -163.45
REMARK 500 17 MET A 80 79.10 -67.16
REMARK 500 17 PHE A 82 -51.08 -161.49
REMARK 500 17 ALA A 83 92.96 46.02
REMARK 500 17 ILE A 85 82.94 -155.55
REMARK 500 17 LYS A 86 -54.18 59.78
REMARK 500 17 ASN A 103 21.09 -151.58
REMARK 500 18 VAL A 20 -58.39 -144.48
REMARK 500 18 GLU A 21 9.19 -62.31
REMARK 500 18 LYS A 22 17.72 -151.86
REMARK 500 18 LYS A 27 109.58 -165.01
REMARK 500 18 THR A 28 -43.35 57.09
REMARK 500 18 THR A 47 89.02 -154.18
REMARK 500 18 ALA A 51 -59.35 -138.96
REMARK 500 18 ASN A 52 -70.10 -54.88
REMARK 500 18 ILE A 57 5.96 -56.93
REMARK 500 18 THR A 58 87.80 50.59
REMARK 500 18 GLU A 62 10.28 -67.89
REMARK 500 18 THR A 63 -33.13 -158.21
REMARK 500 18 ASN A 70 65.56 -161.64
REMARK 500 18 MET A 80 97.91 -21.65
REMARK 500 18 PHE A 82 -37.33 -164.23
REMARK 500 18 ALA A 83 -8.70 46.31
REMARK 500 18 LYS A 86 178.01 70.34
REMARK 500 18 LYS A 87 -105.30 34.26
REMARK 500 18 LYS A 88 -42.85 -178.86
REMARK 500 18 LYS A 100 -70.91 -65.41
REMARK 500 18 ASN A 103 -19.89 -152.52
REMARK 500 19 VAL A 20 -82.24 34.12
REMARK 500 19 GLU A 21 2.22 -65.27
REMARK 500 19 LYS A 25 61.91 -67.36
REMARK 500 19 HIS A 26 -63.99 70.33
REMARK 500 19 LYS A 27 103.37 50.23
REMARK 500 19 THR A 28 -25.63 58.30
REMARK 500 19 ASN A 31 0.81 49.11
REMARK 500 19 LEU A 35 -74.59 -120.95
REMARK 500 19 PHE A 36 84.99 -64.88
REMARK 500 19 THR A 40 -151.84 -60.78
REMARK 500 19 GLN A 42 25.33 -69.25
REMARK 500 19 TYR A 48 -61.23 -140.61
REMARK 500 19 ASN A 52 -70.93 -51.87
REMARK 500 19 LYS A 60 -162.57 -162.17
REMARK 500 19 ASN A 70 98.37 -162.33
REMARK 500 19 LYS A 79 -22.28 56.13
REMARK 500 19 MET A 80 100.52 -34.76
REMARK 500 19 PHE A 82 -41.62 -163.51
REMARK 500 19 ALA A 83 -15.13 46.78
REMARK 500 19 ILE A 85 -79.96 -78.96
REMARK 500 19 LYS A 86 -52.76 -156.90
REMARK 500 19 ALA A 101 24.58 -140.23
REMARK 500 19 ASN A 103 -59.00 -159.64
REMARK 500 20 GLN A 12 -63.74 -95.88
REMARK 500 20 HIS A 18 -163.00 -102.78
REMARK 500 20 THR A 19 -64.06 -138.15
REMARK 500 20 VAL A 20 -25.40 40.97
REMARK 500 20 GLU A 21 -61.33 -140.55
REMARK 500 20 LYS A 27 -73.14 -144.44
REMARK 500 20 LEU A 32 -31.63 58.27
REMARK 500 20 HIS A 33 68.13 33.09
REMARK 500 20 LEU A 35 -58.12 66.86
REMARK 500 20 ARG A 38 -83.46 -87.79
REMARK 500 20 THR A 47 86.36 -150.73
REMARK 500 20 THR A 49 -138.31 45.36
REMARK 500 20 ASP A 50 -65.69 -161.24
REMARK 500 20 LYS A 55 81.88 -161.07
REMARK 500 20 LYS A 60 -33.03 -178.31
REMARK 500 20 GLU A 61 -61.31 166.46
REMARK 500 20 ASN A 70 75.71 -161.80
REMARK 500 20 LYS A 72 21.00 -68.84
REMARK 500 20 LYS A 73 -30.75 -161.47
REMARK 500 20 LYS A 79 26.60 -142.00
REMARK 500 20 MET A 80 103.97 -55.80
REMARK 500 20 PHE A 82 -63.29 -161.91
REMARK 500 20 ALA A 83 -2.63 46.48
REMARK 500 20 LYS A 86 -168.75 163.40
REMARK 500 20 LYS A 88 -40.61 -171.50
REMARK 500 20 ASN A 103 -22.32 -151.12
REMARK 500 21 ALA A 15 2.93 -69.68
REMARK 500 21 HIS A 18 -168.95 -108.35
REMARK 500 21 THR A 19 -75.17 -137.33
REMARK 500 21 VAL A 20 -56.94 45.58
REMARK 500 21 LYS A 25 64.51 -162.01
REMARK 500 21 HIS A 26 178.77 59.11
REMARK 500 21 LYS A 27 -110.17 -150.82
REMARK 500 21 LEU A 32 -16.59 57.60
REMARK 500 21 HIS A 33 68.99 33.94
REMARK 500 21 PHE A 36 130.09 76.37
REMARK 500 21 ARG A 38 -169.93 -73.09
REMARK 500 21 LYS A 39 -164.43 -77.43
REMARK 500 21 THR A 40 -99.03 -107.30
REMARK 500 21 GLN A 42 -14.27 46.42
REMARK 500 21 ASP A 50 -178.19 -64.80
REMARK 500 21 ALA A 51 -72.00 58.02
REMARK 500 21 ILE A 57 2.72 -168.46
REMARK 500 21 THR A 58 113.64 53.83
REMARK 500 21 LYS A 60 -43.13 -174.43
REMARK 500 21 GLU A 61 -64.01 165.69
REMARK 500 21 ASN A 70 72.12 -161.32
REMARK 500 21 LYS A 79 12.87 -141.41
REMARK 500 21 MET A 80 93.02 -55.03
REMARK 500 21 PHE A 82 -74.09 -162.18
REMARK 500 21 ALA A 83 -67.94 46.73
REMARK 500 21 LYS A 86 -78.10 161.45
REMARK 500 21 LYS A 87 -83.59 -77.00
REMARK 500 21 LYS A 88 -43.76 173.69
REMARK 500 21 ASN A 103 -18.55 -152.99
REMARK 500 22 ASP A 2 -113.56 -114.87
REMARK 500 22 VAL A 3 -59.76 -161.51
REMARK 500 22 CYS A 17 -26.59 -143.40
REMARK 500 22 THR A 19 -82.68 -131.16
REMARK 500 22 VAL A 20 -45.94 50.96
REMARK 500 22 LYS A 25 73.11 -61.75
REMARK 500 22 HIS A 26 77.18 -68.26
REMARK 500 22 THR A 28 -28.63 -161.20
REMARK 500 22 PRO A 30 6.45 -66.56
REMARK 500 22 ASN A 31 159.74 61.77
REMARK 500 22 HIS A 33 83.17 -66.29
REMARK 500 22 LEU A 35 -179.84 63.57
REMARK 500 22 PHE A 36 82.58 67.79
REMARK 500 22 ARG A 38 -168.16 -77.62
REMARK 500 22 ALA A 51 -77.95 -82.16
REMARK 500 22 GLU A 61 46.82 -68.99
REMARK 500 22 GLU A 62 -62.14 -162.35
REMARK 500 22 ASN A 70 56.26 -160.09
REMARK 500 22 LYS A 79 -18.88 59.28
REMARK 500 22 ILE A 85 12.99 -68.51
REMARK 500 22 LYS A 86 -0.26 59.40
REMARK 500 22 LYS A 87 104.12 -160.27
REMARK 500 22 ASN A 103 -15.63 -150.21
REMARK 500 23 CYS A 17 -33.90 -143.54
REMARK 500 23 THR A 19 117.25 -175.74
REMARK 500 23 VAL A 20 -63.64 -143.74
REMARK 500 23 LYS A 25 69.77 -161.68
REMARK 500 23 HIS A 26 80.72 34.28
REMARK 500 23 THR A 28 -23.49 -152.51
REMARK 500 23 LEU A 32 68.48 67.53
REMARK 500 23 HIS A 33 73.71 -57.88
REMARK 500 23 LEU A 35 -163.79 54.10
REMARK 500 23 GLN A 42 2.41 38.37
REMARK 500 23 ALA A 43 104.25 -44.89
REMARK 500 23 ASP A 50 -171.96 -65.11
REMARK 500 23 ALA A 51 -67.13 59.10
REMARK 500 23 LYS A 53 4.30 -158.70
REMARK 500 23 ILE A 57 20.72 -54.98
REMARK 500 23 THR A 58 99.27 55.64
REMARK 500 23 ASN A 70 96.01 -161.58
REMARK 500 23 THR A 78 -40.65 58.80
REMARK 500 23 LYS A 79 -3.12 55.49
REMARK 500 23 MET A 80 79.52 -64.59
REMARK 500 23 PHE A 82 -60.60 -161.12
REMARK 500 23 ALA A 83 91.73 45.14
REMARK 500 23 LYS A 86 -66.27 -162.34
REMARK 500 23 ASN A 103 -32.98 -150.37
REMARK 500 24 CYS A 17 -47.13 -142.18
REMARK 500 24 THR A 19 -76.49 -131.52
REMARK 500 24 VAL A 20 -60.46 59.06
REMARK 500 24 THR A 28 -26.80 56.36
REMARK 500 24 PRO A 30 -128.71 -75.87
REMARK 500 24 HIS A 33 77.06 -54.31
REMARK 500 24 LEU A 35 -106.54 48.19
REMARK 500 24 PHE A 36 39.70 33.86
REMARK 500 24 ARG A 38 -88.43 -64.23
REMARK 500 24 ILE A 57 -15.36 -49.19
REMARK 500 24 THR A 58 128.48 58.39
REMARK 500 24 GLU A 62 -71.27 -74.26
REMARK 500 24 ASN A 70 110.50 -163.74
REMARK 500 24 THR A 78 93.52 51.04
REMARK 500 24 LYS A 79 16.07 -64.55
REMARK 500 24 MET A 80 90.76 -69.76
REMARK 500 24 ILE A 81 69.58 -66.34
REMARK 500 24 PHE A 82 -42.94 -163.73
REMARK 500 24 ALA A 83 -16.10 46.32
REMARK 500 24 LYS A 86 -51.25 -176.85
REMARK 500 24 ALA A 101 -9.00 -59.86
REMARK 500 24 ASN A 103 -15.42 -150.68
REMARK 500 25 CYS A 17 11.30 -145.34
REMARK 500 25 VAL A 20 -41.88 -166.09
REMARK 500 25 GLU A 21 82.71 -66.81
REMARK 500 25 LYS A 22 -174.19 56.41
REMARK 500 25 LYS A 25 8.39 -163.32
REMARK 500 25 HIS A 26 -70.35 63.74
REMARK 500 25 LYS A 27 97.57 43.02
REMARK 500 25 THR A 28 -17.89 58.23
REMARK 500 25 ASN A 31 158.00 43.56
REMARK 500 25 HIS A 33 98.96 -57.28
REMARK 500 25 GLN A 42 -19.49 -154.21
REMARK 500 25 LYS A 55 16.58 -159.99
REMARK 500 25 ILE A 57 -178.71 -170.23
REMARK 500 25 LYS A 60 -78.27 -80.50
REMARK 500 25 GLU A 61 -9.56 179.46
REMARK 500 25 ASN A 70 74.63 -162.58
REMARK 500 25 LYS A 79 2.29 55.47
REMARK 500 25 MET A 80 81.45 -62.93
REMARK 500 25 ILE A 81 90.26 -68.49
REMARK 500 25 PHE A 82 -68.40 -161.60
REMARK 500 25 ALA A 83 89.08 45.17
REMARK 500 25 LYS A 86 -165.00 164.41
REMARK 500 25 THR A 89 -54.34 -151.89
REMARK 500 25 ASN A 103 51.73 -153.71
REMARK 500 26 LYS A 13 -58.95 -136.53
REMARK 500 26 CYS A 17 -27.55 -142.87
REMARK 500 26 VAL A 20 -32.14 -166.26
REMARK 500 26 LYS A 27 -34.82 -143.91
REMARK 500 26 THR A 28 -21.17 -150.90
REMARK 500 26 HIS A 33 88.61 -54.65
REMARK 500 26 THR A 40 167.50 88.05
REMARK 500 26 GLN A 42 4.87 -159.45
REMARK 500 26 ALA A 43 108.98 -50.86
REMARK 500 26 TYR A 48 -92.89 -157.76
REMARK 500 26 THR A 49 -1.64 -145.80
REMARK 500 26 ASP A 50 -95.84 45.46
REMARK 500 26 ALA A 51 -87.18 30.00
REMARK 500 26 ILE A 57 -1.44 -59.52
REMARK 500 26 THR A 58 92.59 56.27
REMARK 500 26 GLU A 61 35.36 -67.17
REMARK 500 26 GLU A 62 -63.80 -160.89
REMARK 500 26 ASN A 70 63.15 -161.47
REMARK 500 26 MET A 80 101.83 -50.11
REMARK 500 26 PHE A 82 -49.42 -163.58
REMARK 500 26 LYS A 87 -68.96 -161.63
REMARK 500 26 LYS A 88 -40.57 174.98
REMARK 500 26 ASN A 103 -18.61 -154.08
REMARK 500 27 CYS A 17 -19.29 -141.68
REMARK 500 27 THR A 19 18.70 -69.69
REMARK 500 27 LYS A 22 13.68 -150.28
REMARK 500 27 HIS A 26 81.05 -64.90
REMARK 500 27 THR A 28 -23.75 -155.07
REMARK 500 27 PRO A 30 44.18 -83.24
REMARK 500 27 ASN A 31 18.84 48.14
REMARK 500 27 LEU A 32 64.60 33.37
REMARK 500 27 HIS A 33 80.48 -54.11
REMARK 500 27 LEU A 35 -148.80 53.78
REMARK 500 27 PHE A 36 59.52 34.80
REMARK 500 27 ARG A 38 74.26 -69.49
REMARK 500 27 LYS A 39 -125.25 34.03
REMARK 500 27 THR A 40 -79.62 -149.52
REMARK 500 27 PHE A 46 100.90 32.80
REMARK 500 27 THR A 47 90.25 -66.33
REMARK 500 27 THR A 49 30.88 -74.42
REMARK 500 27 ASP A 50 -69.02 45.73
REMARK 500 27 ASN A 52 -70.05 -45.90
REMARK 500 27 THR A 58 108.90 57.86
REMARK 500 27 GLU A 62 15.01 -68.67
REMARK 500 27 THR A 63 -39.26 -157.73
REMARK 500 27 ASN A 70 79.31 -163.23
REMARK 500 27 LYS A 72 24.88 -67.78
REMARK 500 27 LYS A 73 -28.80 -160.91
REMARK 500 27 LYS A 79 -67.14 54.50
REMARK 500 27 MET A 80 85.17 13.53
REMARK 500 27 PHE A 82 -51.83 -162.95
REMARK 500 27 ALA A 83 57.60 35.15
REMARK 500 27 LYS A 87 -103.53 40.21
REMARK 500 27 LYS A 88 -32.95 -163.17
REMARK 500 27 ASN A 103 -13.48 -151.02
REMARK 500 28 CYS A 17 -40.57 -143.63
REMARK 500 28 THR A 19 -55.07 -154.80
REMARK 500 28 VAL A 20 -71.75 61.20
REMARK 500 28 HIS A 26 62.17 -64.27
REMARK 500 28 THR A 28 -1.03 -154.40
REMARK 500 28 ASN A 31 149.12 64.32
REMARK 500 28 LEU A 32 50.00 -83.54
REMARK 500 28 HIS A 33 98.45 -54.46
REMARK 500 28 PHE A 36 68.25 71.38
REMARK 500 28 GLN A 42 166.83 65.32
REMARK 500 28 ALA A 43 167.38 162.36
REMARK 500 28 PRO A 44 -143.36 -79.77
REMARK 500 28 ASP A 50 -111.24 -75.48
REMARK 500 28 ALA A 51 -87.34 35.81
REMARK 500 28 GLU A 61 42.91 -69.74
REMARK 500 28 GLU A 62 -66.36 -160.23
REMARK 500 28 ASN A 70 60.73 -160.40
REMARK 500 28 LYS A 72 38.20 -70.63
REMARK 500 28 LYS A 73 -49.52 -161.07
REMARK 500 28 LYS A 79 -63.26 62.78
REMARK 500 28 MET A 80 91.29 10.27
REMARK 500 28 PHE A 82 -49.46 -163.29
REMARK 500 28 ALA A 83 78.62 34.83
REMARK 500 28 LYS A 86 -87.20 -76.36
REMARK 500 28 LYS A 88 -61.41 174.57
REMARK 500 29 CYS A 17 -15.29 -142.46
REMARK 500 29 VAL A 20 -49.45 -140.90
REMARK 500 29 LYS A 22 15.56 -150.15
REMARK 500 29 HIS A 26 -64.79 64.26
REMARK 500 29 LYS A 27 -48.57 61.17
REMARK 500 29 THR A 28 -7.42 -151.77
REMARK 500 29 ASN A 31 162.10 47.14
REMARK 500 29 HIS A 33 -174.01 -65.60
REMARK 500 29 LEU A 35 -165.34 -128.45
REMARK 500 29 PHE A 36 -17.38 63.40
REMARK 500 29 GLN A 42 49.28 -71.19
REMARK 500 29 PRO A 44 46.55 -76.63
REMARK 500 29 ASP A 50 -159.66 -75.13
REMARK 500 29 ALA A 51 -69.49 58.38
REMARK 500 29 ILE A 57 10.76 -40.64
REMARK 500 29 THR A 58 109.67 57.03
REMARK 500 29 ASN A 70 84.59 -162.99
REMARK 500 29 LYS A 79 -82.69 58.29
REMARK 500 29 MET A 80 95.47 31.25
REMARK 500 29 ILE A 81 45.59 -71.69
REMARK 500 29 PHE A 82 86.07 -163.45
REMARK 500 29 ASN A 103 -7.42 -153.45
REMARK 500 30 CYS A 17 -27.48 -143.34
REMARK 500 30 HIS A 18 -161.68 -107.49
REMARK 500 30 THR A 19 -61.79 -151.30
REMARK 500 30 VAL A 20 -48.85 51.51
REMARK 500 30 HIS A 26 73.96 -151.77
REMARK 500 30 THR A 28 -29.91 -152.16
REMARK 500 30 HIS A 33 91.29 -52.36
REMARK 500 30 LEU A 35 -176.33 65.75
REMARK 500 30 PHE A 36 83.47 55.83
REMARK 500 30 ARG A 38 -139.21 -86.94
REMARK 500 30 PRO A 44 -107.74 -82.45
REMARK 500 30 THR A 49 -153.37 -156.99
REMARK 500 30 ALA A 51 -32.14 64.55
REMARK 500 30 ILE A 57 3.14 -31.96
REMARK 500 30 THR A 58 104.13 56.21
REMARK 500 30 LYS A 60 -43.29 -175.42
REMARK 500 30 GLU A 61 -62.36 163.29
REMARK 500 30 ASN A 70 61.65 -160.42
REMARK 500 30 THR A 78 -39.03 -138.44
REMARK 500 30 LYS A 79 -65.74 60.27
REMARK 500 30 MET A 80 82.19 20.46
REMARK 500 30 ILE A 81 74.25 -69.50
REMARK 500 30 PHE A 82 -40.23 -163.51
REMARK 500 30 ALA A 83 82.60 34.57
REMARK 500 30 ILE A 85 30.37 -143.33
REMARK 500 30 ASN A 103 -23.60 -151.20
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 ASN A 103 GLU A 104 1 149.67
REMARK 500 ASN A 103 GLU A 104 2 124.22
REMARK 500 ASP A 2 VAL A 3 3 143.76
REMARK 500 THR A 49 ASP A 50 7 -146.19
REMARK 500 GLY A 1 ASP A 2 8 -144.78
REMARK 500 GLY A 1 ASP A 2 10 -139.45
REMARK 500 LYS A 55 GLY A 56 10 148.47
REMARK 500 GLY A 1 ASP A 2 15 -149.05
REMARK 500 HIS A 33 GLY A 34 16 149.61
REMARK 500 GLU A 92 ASP A 93 16 140.84
REMARK 500 ASP A 2 VAL A 3 18 145.82
REMARK 500 ASN A 103 GLU A 104 19 134.09
REMARK 500 ILE A 85 LYS A 86 21 146.03
REMARK 500 PRO A 30 ASN A 31 22 -147.39
REMARK 500 LYS A 53 ASN A 54 23 138.03
REMARK 500 THR A 40 GLY A 41 24 145.43
REMARK 500 THR A 28 GLY A 29 26 149.02
REMARK 500 GLY A 1 ASP A 2 27 -149.02
REMARK 500 PRO A 30 ASN A 31 28 -144.65
REMARK 500 ALA A 43 PRO A 44 28 147.00
REMARK 500 ASN A 103 GLU A 104 28 -140.71
REMARK 500 PRO A 30 ASN A 31 29 -149.41
REMARK 500 GLY A 56 ILE A 57 30 -135.23
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 38 0.12 SIDE_CHAIN
REMARK 500 2 TYR A 48 0.11 SIDE_CHAIN
REMARK 500 2 ARG A 91 0.09 SIDE_CHAIN
REMARK 500 3 TYR A 48 0.08 SIDE_CHAIN
REMARK 500 3 ARG A 91 0.14 SIDE_CHAIN
REMARK 500 4 ARG A 91 0.09 SIDE_CHAIN
REMARK 500 5 TYR A 48 0.08 SIDE_CHAIN
REMARK 500 6 TYR A 48 0.20 SIDE_CHAIN
REMARK 500 7 TYR A 48 0.11 SIDE_CHAIN
REMARK 500 8 TYR A 48 0.08 SIDE_CHAIN
REMARK 500 9 TYR A 48 0.11 SIDE_CHAIN
REMARK 500 11 ARG A 38 0.08 SIDE_CHAIN
REMARK 500 11 ARG A 91 0.11 SIDE_CHAIN
REMARK 500 11 TYR A 97 0.09 SIDE_CHAIN
REMARK 500 12 HIS A 18 0.09 SIDE_CHAIN
REMARK 500 12 ARG A 91 0.13 SIDE_CHAIN
REMARK 500 13 ARG A 38 0.13 SIDE_CHAIN
REMARK 500 13 TYR A 48 0.09 SIDE_CHAIN
REMARK 500 13 TYR A 74 0.07 SIDE_CHAIN
REMARK 500 13 ARG A 91 0.09 SIDE_CHAIN
REMARK 500 14 TYR A 48 0.09 SIDE_CHAIN
REMARK 500 15 PHE A 36 0.10 SIDE_CHAIN
REMARK 500 16 ARG A 38 0.08 SIDE_CHAIN
REMARK 500 16 ARG A 91 0.07 SIDE_CHAIN
REMARK 500 17 PHE A 46 0.08 SIDE_CHAIN
REMARK 500 18 TYR A 48 0.09 SIDE_CHAIN
REMARK 500 18 ARG A 91 0.09 SIDE_CHAIN
REMARK 500 19 ARG A 38 0.22 SIDE_CHAIN
REMARK 500 19 TYR A 48 0.07 SIDE_CHAIN
REMARK 500 19 ARG A 91 0.13 SIDE_CHAIN
REMARK 500 20 ARG A 38 0.14 SIDE_CHAIN
REMARK 500 20 TYR A 97 0.09 SIDE_CHAIN
REMARK 500 21 ARG A 91 0.11 SIDE_CHAIN
REMARK 500 22 ARG A 38 0.12 SIDE_CHAIN
REMARK 500 22 TYR A 48 0.10 SIDE_CHAIN
REMARK 500 22 ARG A 91 0.08 SIDE_CHAIN
REMARK 500 23 ARG A 38 0.10 SIDE_CHAIN
REMARK 500 23 TYR A 48 0.10 SIDE_CHAIN
REMARK 500 23 ARG A 91 0.08 SIDE_CHAIN
REMARK 500 25 PHE A 36 0.10 SIDE_CHAIN
REMARK 500 25 ARG A 38 0.18 SIDE_CHAIN
REMARK 500 25 TYR A 48 0.13 SIDE_CHAIN
REMARK 500 25 ARG A 91 0.12 SIDE_CHAIN
REMARK 500 26 ARG A 38 0.14 SIDE_CHAIN
REMARK 500 27 ARG A 38 0.13 SIDE_CHAIN
REMARK 500 28 TYR A 48 0.07 SIDE_CHAIN
REMARK 500 28 ARG A 91 0.10 SIDE_CHAIN
REMARK 500 30 ARG A 38 0.08 SIDE_CHAIN
REMARK 500 30 TYR A 48 0.07 SIDE_CHAIN
REMARK 500
REMARK 500 REMARK: NULL
REMARK 620
REMARK 620 METAL COORDINATION
REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;
REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE):
REMARK 620
REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL
REMARK 620 1 HEC A 105 FE
REMARK 620 N RES CSSEQI ATOM
REMARK 620 1 HIS A 18 NE2
REMARK 620 2 MET A 80 SD 174.0
REMARK 620 N 1
REMARK 800
REMARK 800 SITE
REMARK 800 SITE_IDENTIFIER: AC1
REMARK 800 EVIDENCE_CODE: SOFTWARE
REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HEC A 105
REMARK 900
REMARK 900 RELATED ENTRIES
REMARK 900 RELATED ID: 1LC1 RELATED DB: PDB
REMARK 900 THIS ENTRY CONTAINS THE PROTEIN STRUCTURE OF THE SAME
REMARK 900 PROTEIN AND SAME CONDITIONS, NMR AVERAGED SOLUTION STRUCTURE
DBREF 1LC2 A 1 104 UNP P00004 CYC_HORSE 1 104
SEQRES 1 A 104 GLY ASP VAL GLU LYS GLY LYS LYS ILE PHE VAL GLN LYS
SEQRES 2 A 104 CYS ALA GLN CYS HIS THR VAL GLU LYS GLY GLY LYS HIS
SEQRES 3 A 104 LYS THR GLY PRO ASN LEU HIS GLY LEU PHE GLY ARG LYS
SEQRES 4 A 104 THR GLY GLN ALA PRO GLY PHE THR TYR THR ASP ALA ASN
SEQRES 5 A 104 LYS ASN LYS GLY ILE THR TRP LYS GLU GLU THR LEU MET
SEQRES 6 A 104 GLU TYR LEU GLU ASN PRO LYS LYS TYR ILE PRO GLY THR
SEQRES 7 A 104 LYS MET ILE PHE ALA GLY ILE LYS LYS LYS THR GLU ARG
SEQRES 8 A 104 GLU ASP LEU ILE ALA TYR LEU LYS LYS ALA THR ASN GLU
HET HEC A 105 75
HETNAM HEC HEME C
FORMUL 2 HEC C34 H34 FE N4 O4
HELIX 1 1 ASP A 2 CYS A 14 1 13
HELIX 2 2 ASP A 50 GLY A 56 1 7
HELIX 3 3 GLU A 62 ASN A 70 1 9
HELIX 4 4 ASN A 70 ILE A 75 1 6
HELIX 5 5 LYS A 87 LYS A 99 1 13
LINK FE HEC A 105 NE2 HIS A 18 1555 1555 1.98
LINK FE HEC A 105 SD MET A 80 1555 1555 2.67
LINK CAB HEC A 105 SG CYS A 14 1555 1555 1.80
LINK CAC HEC A 105 SG CYS A 17 1555 1555 1.82
SITE 1 AC1 20 PHE A 10 LYS A 13 CYS A 14 CYS A 17
SITE 2 AC1 20 HIS A 18 THR A 28 PRO A 30 LEU A 35
SITE 3 AC1 20 THR A 40 THR A 49 ASN A 52 TRP A 59
SITE 4 AC1 20 LEU A 64 TYR A 67 LEU A 68 THR A 78
SITE 5 AC1 20 LYS A 79 MET A 80 PHE A 82 LEU A 94
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
(ATOM LINES ARE NOT SHOWN.)
END
