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COMPND DES-*PHE B1 INSULIN 2INS 4
SOURCE BOVINE (BOS TAURUS) 2INS 5
AUTHOR G.D.SMITH,W.L.DUAX,E.J.DODSON,G.G.DODSON,R.A.G.$DE *GRAAF, 2INSB 1
AUTHOR 1 C.D.REYNOLDS 2INS 7
REVDAT 7 31-MAY-84 2INSF 1 REMARK 2INSF 1
REVDAT 6 31-JAN-84 2INSE 1 REMARK 2INSE 1
REVDAT 5 27-OCT-83 2INSD 1 REMARK 2INSD 1
REVDAT 4 30-SEP-83 2INSC 1 REVDAT 2INSC 1
REVDAT 3 13-JUN-83 2INSB 1 AUTHOR JRNL 2INSC 2
REVDAT 2 07-MAR-83 2INSA 3 JRNL REMARK MTRIX 2INSC 3
REVDAT 1 05-AUG-82 2INS 0 2INSC 4
JRNL AUTH G.D.SMITH,W.L.DUAX,E.J.DODSON,G.G.DODSON, 2INS 8
JRNL AUTH 2 R.A.G.$DE *GRAAF,C.D.REYNOLDS 2INSB 2
JRNL TITL THE STRUCTURE OF DES-*PHE B1 BOVINE INSULIN 2INS 10
JRNL REF ACTA CRYSTALLOGR.,SECT.B V. 38 3028 1982 2INSA 1
JRNL REFN ASTM ACBCAR DK ISSN 0567-7408 107 2INSA 2
REMARK 1 2INS 13
REMARK 1 REFERENCE 1 2INSD 2
REMARK 1 AUTH J.BORDAS,G.G.DODSON,H.GREWE,M.H.J.KOCH,B.KREBS, 2INSD 3
REMARK 1 AUTH 2 J.RANDALL 2INSD 4
REMARK 1 TITL A COMPARATIVE ASSESSMENT OF THE ZINC-PROTEIN 2INSD 5
REMARK 1 TITL 2 COORDINATION IN 2*ZN-INSULIN AS DETERMINED BY X-RAY 2INSD 6
REMARK 1 TITL 3 ABSORPTION FINE STRUCTURE (/EXAFS$) AND X-RAY 2INSD 7
REMARK 1 TITL 4 CRYSTALLOGRAPHY 2INSD 8
REMARK 1 REF PROC.R.SOC.LONDON,SER.B V. 219 21 1983 2INSD 9
REMARK 1 REFN ASTM PRLBA4 UK ISSN 0080-4649 338 2INSE 2
REMARK 1 REFERENCE 2 2INSD 11
REMARK 1 AUTH E.J.DODSON,G.G.DODSON,D.C.HODGKIN,C.D.REYNOLDS 2INS 15
REMARK 1 TITL STRUCTURAL RELATIONSHIPS IN THE TWO-ZINC INSULIN 2INS 16
REMARK 1 TITL 2 HEXAMER 2INS 17
REMARK 1 REF CAN.J.BIOCHEM. V. 57 469 1979 2INS 18
REMARK 1 REFN ASTM CJBIAE CN ISSN 0008-4018 415 2INS 19
REMARK 1 REFERENCE 3 2INSD 12
REMARK 1 AUTH N.W.ISAACS,R.C.AGARWAL 2INS 21
REMARK 1 TITL EXPERIENCE WITH FAST FOURIER LEAST SQUARES IN THE 2INS 22
REMARK 1 TITL 2 REFINEMENT OF THE CRYSTAL STRUCTURE OF RHOMBOHEDRAL 2INS 23
REMARK 1 TITL 3 2-*ZINC INSULIN AT 1.5 ANGSTROMS RESOLUTION 2INS 24
REMARK 1 REF ACTA CRYSTALLOGR.,SECT.A V. 34 782 1978 2INSA 3
REMARK 1 REFN ASTM ACACBN DK ISSN 0567-7394 108 2INSA 4
REMARK 1 REFERENCE 4 2INSD 13
REMARK 1 AUTH G.BENTLEY,G.DODSON,A.LEWITOVA 2INS 28
REMARK 1 TITL RHOMBOHEDRAL INSULIN CRYSTAL TRANSFORMATION 2INS 29
REMARK 1 REF J.MOL.BIOL. V. 126 871 1978 2INS 30
REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 2INS 31
REMARK 1 REFERENCE 5 2INSD 14
REMARK 1 AUTH E.J.DODSON,N.W.ISAACS,J.S.ROLLETT 2INS 33
REMARK 1 TITL A METHOD FOR FITTING SATISFACTORY MODELS TO SETS OF 2INS 34
REMARK 1 TITL 2 ATOMIC POSITIONS IN PROTEIN STRUCTURE REFINEMENTS 2INS 35
REMARK 1 REF ACTA CRYSTALLOGR.,SECT.A V. 32 311 1976 2INSA 5
REMARK 1 REFN ASTM ACACBN DK ISSN 0567-7394 108 2INSA 6
REMARK 1 REFERENCE 6 2INSD 15
REMARK 1 AUTH D.C.HODGKIN 2INS 39
REMARK 1 TITL VARIETIES OF INSULIN 2INS 40
REMARK 1 REF J.ENDOCRINOL. V. 63 1 1974 2INS 41
REMARK 1 REFN ASTM JOENAK UK ISSN 0022-0795 907 2INS 42
REMARK 1 REFERENCE 7 2INSD 16
REMARK 1 AUTH D.C.HODGKIN 2INS 44
REMARK 1 TITL THE STRUCTURE OF INSULIN 2INS 45
REMARK 1 REF DAN.TIDSSKR.FARM. V. 46 1 1972 2INS 46
REMARK 1 REFN ASTM DTFAAN DK ISSN 0011-6513 168 2INS 47
REMARK 1 REFERENCE 8 2INSD 17
REMARK 1 AUTH T.BLUNDELL,G.DODSON,D.HODGKIN,D.MERCOLA 2INS 49
REMARK 1 TITL INSULIN. THE STRUCTURE IN THE CRYSTAL AND ITS 2INS 50
REMARK 1 TITL 2 REFLECTION IN CHEMISTRY AND BIOLOGY 2INS 51
REMARK 1 REF ADV.PROTEIN CHEM. V. 26 279 1972 2INS 52
REMARK 1 REFN ASTM APCHA2 US ISSN 0065-3233 433 2INS 53
REMARK 1 REFERENCE 9 2INSD 18
REMARK 1 AUTH T.L.BLUNDELL,J.F.CUTFIELD,E.J.DODSON,G.G.DODSON, 2INS 55
REMARK 1 AUTH 2 D.C.HODGKIN,D.A.MERCOLA 2INS 56
REMARK 1 TITL THE CRYSTAL STRUCTURE OF RHOMBOHEDRAL 2 ZINC 2INS 57
REMARK 1 TITL 2 INSULIN 2INS 58
REMARK 1 REF COLD SPRING HARBOR SYMP. V. 36 233 1972 2INS 59
REMARK 1 REF 2 QUANT.BIOL. 2INS 60
REMARK 1 REFN ASTM CSHSAZ US ISSN 0091-7451 421 2INSF 2
REMARK 1 REFERENCE 10 2INSD 19
REMARK 1 AUTH T.L.BLUNDELL,J.F.CUTFIELD,S.M.CUTFIELD,E.J.DODSON, 2INS 63
REMARK 1 AUTH 2 G.G.DODSON,D.C.HODGKIN,D.A.MERCOLA,M.VIJAYAN 2INS 64
REMARK 1 TITL ATOMIC POSITIONS IN RHOMBOHEDRAL 2-*ZINC INSULIN 2INS 65
REMARK 1 TITL 2 CRYSTALS 2INS 66
REMARK 1 REF NATURE V. 231 506 1971 2INS 67
REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 006 2INS 68
REMARK 1 REFERENCE 11 2INSD 20
REMARK 1 AUTH T.L.BLUNDELL,G.G.DODSON,E.DODSON,D.C.HODGKIN, 2INS 70
REMARK 1 AUTH 2 M.VIJAYAN 2INS 71
REMARK 1 TITL X-*RAY ANALYSIS AND THE STRUCTURE OF INSULIN 2INS 72
REMARK 1 REF RECENT PROG.HORM.RES. V. 27 1 1971 2INS 73
REMARK 1 REFN ASTM RPHRA6 US ISSN 0079-9963 908 2INS 74
REMARK 1 REFERENCE 12 2INSD 21
REMARK 1 AUTH E.N.BAKER,G.DODSON 2INS 76
REMARK 1 TITL X-RAY DIFFRACTION DATA ON SOME CRYSTALLINE 2INS 77
REMARK 1 TITL 2 VARIETIES OF INSULIN 2INS 78
REMARK 1 REF J.MOL.BIOL. V. 54 605 1970 2INS 79
REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 2INS 80
REMARK 1 REFERENCE 13 2INSD 22
REMARK 1 AUTH M.J.ADAMS,T.L.BLUNDELL,E.J.DODSON,G.G.DODSON, 2INS 82
REMARK 1 AUTH 2 M.VIJAYAN,E.N.BAKER,M.M.HARDING,D.C.HODGKIN, 2INS 83
REMARK 1 AUTH 3 B.RIMMER,S.SHEAT 2INS 84
REMARK 1 TITL STRUCTURE OF RHOMBOHEDRAL 2 ZINC INSULIN CRYSTALS 2INS 85
REMARK 1 REF NATURE V. 224 491 1969 2INS 86
REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 006 2INS 87
REMARK 1 REFERENCE 14 2INSD 23
REMARK 1 EDIT M.O.DAYHOFF 2INS 89
REMARK 1 REF ATLAS OF PROTEIN SEQUENCE V. 5 187 1972 2INS 90
REMARK 1 REF 2 AND STRUCTURE (DATA SECTION) 2INS 91
REMARK 1 PUBL NATIONAL BIOMEDICAL RESEARCH FOUNDATION, 2INS 92
REMARK 1 PUBL 2 SILVER SPRING,MD. 2INS 93
REMARK 1 REFN ISBN 0-912466-02-2 435 2INS 94
REMARK 2 2INS 95
REMARK 2 RESOLUTION. 2.5 ANGSTROMS. 2INS 96
REMARK 3 2INS 97
REMARK 3 REFINEMENT. FAST FOURIER LEAST-SQUARES REFINEMENT FOLLOWED 2INS 98
REMARK 3 BY EXAMINATION OF DIFFERENCE MAPS USING THE *MMS-X* 2INS 99
REMARK 3 GRAPHICS SYSTEM. THE FINAL R IS 0.18 FOR 2128 2INS 100
REMARK 3 REFLECTIONS. THE RMS SHIFT AFTER REGULARIZATION IS 0.16 2INS 101
REMARK 3 ANGSTROMS AND THE DEVIATION OF A BOND FROM ITS IDEAL 2INS 102
REMARK 3 VALUE IS 0.20 ANGSTROMS. MODEL FIT PARAMETERS ARE SIGMA 2INS 103
REMARK 3 (BOND) = 0.02 ANGSTROMS AND SIGMA(ANGLE) = 3.0 DEGREES. 2INS 104
REMARK 4 2INS 105
REMARK 4 THE MODEL OF THE WATER STRUCTURE OBTAINED FROM THE 2INS 106
REMARK 4 REFINEMENT OF 2 ZN PORCINE INSULIN AT 1.5 ANGSTROMS 2INS 107
REMARK 4 RESOLUTION WAS USED THROUGHOUT THE DES-PHE B1 INSULIN 2INS 108
REMARK 4 REFINEMENT. 2INS 109
REMARK 5 2INS 110
REMARK 5 THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT OF INSULIN CONSISTS OF 2INS 111
REMARK 5 TWO INSULIN MOLECULES EACH CONSISTING OF TWO CHAINS. THIS 2INS 112
REMARK 5 ENTRY PRESENTS COORDINATES FOR MOLECULES I (CHAIN 2INS 113
REMARK 5 INDICATORS A AND B) AND II (CHAIN INDICATORS C AND D). THE 2INS 114
REMARK 5 QUASI-TWO-FOLD AXIS THAT TRANSFORMS MOLECULE I INTO 2INSA 7
REMARK 5 MOLECULE II IS GIVEN IN THE MTRIX RECORDS BELOW. APPLYING 2INSA 8
REMARK 5 THE THREE-FOLD CRYSTALLOGRAPHIC AXIS YIELDS A HEXAMER 2INSA 9
REMARK 5 AROUND THE AXIS. THERE ARE TWO ZINC IONS SITUATED ON THIS 2INSA 10
REMARK 5 THREE-FOLD AXIS. COORDINATES FOR THE ZINC IONS AND SOME 2INSA 11
REMARK 5 WATER MOLECULES ARE INCLUDED BELOW WITH A BLANK CHAIN 2INSA 12
REMARK 5 INDICATOR. 2INSA 13
REMARK 6 2INS 121
REMARK 6 SITES *D1* AND *D2* ARE THE DIMER-FORMING RESIDUES IN 2INS 122
REMARK 6 MOLECULES I AND II, RESPECTIVELY. SITES *H1* AND *H2* 2INS 123
REMARK 6 ARE THE HEXAMER-FORMING RESIDUES IN MOLECULES I AND II, 2INS 124
REMARK 6 RESPECTIVELY. SITES *SI1* AND *SI2* ARE THE 2INS 125
REMARK 6 SURFACE-INVARIANT RESIDUES IN MOLECULES I AND II, 2INS 126
REMARK 6 RESPECTIVELY, THAT ARE NOT INVOLVED IN DIMERIZATION. 2INS 127
REMARK 6 RESIDUE GLU A 4 IS INVARIANT AS A CARBOXYLIC ACID. 2INS 128
REMARK 6 RESIDUES HIS B 5 AND ARG B22 ARE INVARIANT IN INSULINS OF 2INS 129
REMARK 6 HIGH POTENCY ONLY. 2INS 130
REMARK 7 2INS 131
REMARK 7 THERE ARE TWO COORDINATION SITES IN THE HEXAMER. SITE 2INS 132
REMARK 7 *ZN1* COMPRISES RESIDUE HIS B 10 AND WATER HOH 201 AND 2INSA 14
REMARK 7 THEIR TWO CRYSTALLOGRAPHICALLY-RELATED EQUIVALENTS. SITE 2INSA 15
REMARK 7 *ZN2* COMPRISES RESIDUE HIS D 10 AND WATER HOH 513 AND 2INSA 16
REMARK 7 THEIR TWO CRYSTALLOGRAPHICALLY-RELATED EQUIVALENTS. SITE 2INSA 17
REMARK 7 *ZN1* IS OCTAHEDRALLY COORDINATED AROUND ZN1 AND SITE *ZN2* 2INSA 18
REMARK 7 IS OCTAHEDRALLY COORDINATED AROUND ZN2. THE TWO SITES ARE 2INSA 19
REMARK 7 VERY SIMILAR. 2INS 139
REMARK 7 BECAUSE THE COORDINATES OF THE SYMMETRY-RELATED ATOMS ARE 2INS 140
REMARK 7 NOT INCLUDED IN THIS ENTRY THE COMPLETE CONNECTIVITY OF 2INS 141
REMARK 7 ATOMS ZN1 AND ZN2 CANNOT BE SPECIFIED. PARTIAL 2INS 142
REMARK 7 CONNECTIVITY IS GIVEN BY 2INS 143
REMARK 7 CONECT 229 227 228 791 2INS 144
REMARK 7 CONECT 624 622 623 792 2INS 145
REMARK 7 CONECT 791 247 826 ... ... ... ... 2INS 146
REMARK 7 CONECT 792 624 942 ... ... ... ... 2INS 147
REMARK 7 CONECT 826 791 2INS 148
REMARK 7 CONECT 942 792 2INS 149
REMARK 7 . 2INS 150
REMARK 7 . 2INS 151
REMARK 7 . 2INS 152
REMARK 8 2INS 153
REMARK 8 NO DENSITY WAS OBSERVED FOR TYR C 14 INDICATING THAT THIS 2INS 154
REMARK 8 SIDE CHAIN WAS MOVING FREELY. 2INS 155
REMARK 9 2INSA 20
REMARK 9 CORRECTION. CORRECT JOURNAL NAME FOR REFERENCES 2 AND 4. 2INSA 21
REMARK 9 UPDATE JRNL REFERENCE TO REFLECT PUBLICATION. CORRECT 2INSA 22
REMARK 9 MTRIX TRANSFORMATION. REVISE REMARKS 5 AND 7. 07-MAR-83. 2INSA 23
REMARK 10 2INSB 3
REMARK 10 CORRECTION. INSERT TYPESETTING CODES. 13-JUN-83. 2INSB 4
REMARK 11 2INSC 5
REMARK 11 CORRECTION. INSERT REVDAT RECORDS. 30-SEP-83. 2INSC 6
REMARK 12 2INSD 24
REMARK 12 CORRECTION. ADD NEW PUBLICATION AS REFERENCE 1 AND 2INSD 25
REMARK 12 RENUMBER THE OTHERS. 27-OCT-83. 2INSD 26
REMARK 13 2INSE 3
REMARK 13 CORRECTION. INSERT MISSING CODEN FOR REFERENCE 1. 2INSE 4
REMARK 13 31-JAN-84. 2INSE 5
REMARK 14 2INSF 3
REMARK 14 CORRECTION. CORRECT ISSN FOR REFERENCE 9. 31-MAY-84. 2INSF 4
SEQRES 1 A 21 GLY ILE VAL GLU GLN CYS CYS ALA SER VAL CYS SER LEU 2INS 156
SEQRES 2 A 21 TYR GLN LEU GLU ASN TYR CYS ASN 2INS 157
SEQRES 1 B 29 VAL ASN GLN HIS LEU CYS GLY SER HIS LEU VAL GLU ALA 2INS 158
SEQRES 2 B 29 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE PHE TYR THR 2INS 159
SEQRES 3 B 29 PRO LYS ALA 2INS 160
SEQRES 1 C 21 GLY ILE VAL GLU GLN CYS CYS ALA SER VAL CYS SER LEU 2INS 161
SEQRES 2 C 21 TYR GLN LEU GLU ASN TYR CYS ASN 2INS 162
SEQRES 1 D 29 VAL ASN GLN HIS LEU CYS GLY SER HIS LEU VAL GLU ALA 2INS 163
SEQRES 2 D 29 LEU TYR LEU VAL CYS GLY GLU ARG GLY PHE PHE TYR THR 2INS 164
SEQRES 3 D 29 PRO LYS ALA 2INS 165
FTNOTE 1 2INS 166
FTNOTE 1 THE QUASI-TWO-FOLD SYMMETRY BREAKS DOWN MOST SERIOUSLY AT 2INS 167
FTNOTE 1 RESIDUES 2INS 168
FTNOTE 1 GLY A 1 TO GLN A 5 AND GLY C 1 TO GLN C 5 2INS 169
FTNOTE 1 HIS B 5 AND HIS D 5 2INS 170
FTNOTE 1 PHE B 25 AND PHE D 25 2INS 171
FTNOTE 2 2INS 172
FTNOTE 2 THE FOLLOWING RESIDUES ARE DISORDERED - ARG B 22, 2INS 173
FTNOTE 2 LYS D 29. 2INS 174
FTNOTE 3 2INS 175
FTNOTE 3 SEE REMARK 8. 2INS 176
HET ZN1 1 1 ZINC ION ON 3-FOLD CRYSTAL AXIS 2INS 177
HET ZN2 2 1 ZINC ION ON 3-FOLD CRYSTAL AXIS 2INS 178
FORMUL 5 ZN1 ZN1 ++ 2INS 179
FORMUL 6 ZN2 ZN1 ++ 2INS 180
FORMUL 7 HOH *184(H2 01) 2INS 181
HELIX 1 A11 GLY A 1 VAL A 10 1 NOT IDEAL ALPH,SOME PI CNTCTS 2INS 182
HELIX 2 A12 SER A 12 GLU A 17 5 NOT IDEAL 3(10) 2INS 183
HELIX 3 B11 SER B 9 GLY B 20 1 NOT IDEAL ALPH,3(10) CONTCTS 2INS 184
HELIX 4 A21 GLY C 1 VAL C 10 1 NOT IDEAL ALPH,SOME PI CNTCTS 2INS 185
HELIX 5 A22 SER C 12 GLU C 17 5 NOT IDEAL 3(10) 2INS 186
HELIX 6 B21 SER D 9 GLY D 20 1 NOT IDEAL ALPH,3(10) CONTCTS 2INS 187
SHEET 1 B 2 PHE B 24 TYR B 26 0 2INS 188
SHEET 2 B 2 PHE D 24 TYR D 26 -1 O TYR D 26 N PHE B 24 2INS 189
TURN 1 1B1 CYS B 19 ARG B 22 2INS 190
TURN 2 1B2 GLY B 20 GLY B 23 2INS 191
TURN 3 2B1 CYS D 19 ARG D 22 2INS 192
TURN 4 2B2 GLY D 20 GLY D 23 2INS 193
SSBOND 1 CYS A 6 CYS A 11 2INS 194
SSBOND 2 CYS C 6 CYS C 11 2INS 195
SSBOND 3 CYS A 7 CYS B 7 2INS 196
SSBOND 4 CYS A 20 CYS B 19 2INS 197
SSBOND 5 CYS C 7 CYS D 7 2INS 198
SSBOND 6 CYS C 20 CYS D 19 2INS 199
SITE 1 D1 5 VAL B 12 TYR B 16 PHE B 24 PHE B 25 2INS 200
SITE 2 D1 5 TYR B 26 2INS 201
SITE 1 D2 5 VAL D 12 TYR D 16 PHE D 24 PHE D 25 2INS 202
SITE 2 D2 5 TYR D 26 2INS 203
SITE 1 H1 6 LEU A 13 TYR A 14 GLU B 13 ALA B 14 2INS 204
SITE 2 H1 6 LEU B 17 VAL B 18 2INS 205
SITE 1 H2 6 LEU C 13 TYR C 14 GLU D 13 ALA D 14 2INS 206
SITE 2 H2 6 LEU D 17 VAL D 18 2INS 207
SITE 1 SI1 7 GLY A 1 GLU A 4 GLN A 5 CYS A 7 2INS 208
SITE 2 SI1 7 TYR A 19 ASN A 21 CYS B 7 2INS 209
SITE 1 SI2 7 GLY C 1 GLU C 4 GLN C 5 CYS C 7 2INS 210
SITE 2 SI2 7 TYR C 19 ASN C 21 CYS D 7 2INS 211
CRYST1 81.600 81.600 34.000 90.00 90.00 120.00 R 3 18 2INS 212
ORIGX1 .012255 .007075 0.000000 0.00000 2INS 213
ORIGX2 0.000000 .014151 0.000000 0.00000 2INS 214
ORIGX3 0.000000 0.000000 .029412 0.00000 2INS 215
SCALE1 .012255 .007075 0.000000 0.00000 2INS 216
SCALE2 0.000000 .014151 0.000000 0.00000 2INS 217
SCALE3 0.000000 0.000000 .029412 0.00000 2INS 218
MTRIX1 1 -.880000 -.480000 .020000 0.00000 1 2INSA 24
MTRIX2 1 -.480000 .880000 -.020000 0.00000 1 2INSA 25
MTRIX3 1 -.010000 -.030000 -1.000000 0.00000 1 2INSA 26
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