SUMMARY OF PM6 CALCULATION, Site No: 13048 MOPAC2012 (Version: 12.112M) Sat Apr 28 13:29:23 2012 No. of days left = 359 Empirical Formula: C42 H57 N10 O12 S2 = 123 atoms CHARGE=1 SETUP LET NOOPT OPT-H PM6 LET GNORM=2 PDBOUT PL MOZYME NOOPT OPT-H CARDIOACTIVE_PEPTIDE_(1V46)(Model_2) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -167.85262 KCAL/MOL = -702.29538 KJ/MOL TOTAL ENERGY = -11551.01254 EV ELECTRONIC ENERGY = -169157.92957 EV CORE-CORE REPULSION = 157606.91703 EV GRADIENT NORM = 1.96150 WARNING -- GEOMETRY IS NOT AT A STATIONARY POINT For more information, see: HTTP://OpenMOPAC.net/Manual/Warning_geometry.html DIPOLE = 31.11932 DEBYE NO. OF FILLED LEVELS = 179 CHARGE ON SYSTEM = 1 MOLECULAR WEIGHT = 958.092 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 89 H 35 20.75131 S 42 H 101 10.66704 O 115 H 69 10.38350 SCF CALCULATIONS = 18 COMPUTATION TIME = 24.994 SECONDS FINAL GEOMETRY OBTAINED CHARGE *HEADER NEUROPEPTIDE 10-NOV-03 1V46 *TITLE SOLUTION STRUCTURE OF CCAP (CRUSTACEAN CARDIOACTIVE *TITLE 2 PEPTIDE) FROM DROSOPHILA MELANOGASTER *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: CARDIOACTIVE PEPTIDE; *COMPND 3 CHAIN: A; *COMPND 4 SYNONYM: CCAP; *COMPND 5 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 OTHER_DETAILS: THIS SEQUENCE OCCURS NATURALLY IN *SOURCE 4 DROSOPHILA MELANOGASTER. *KEYWDS NEUROPEPTIDE *EXPDTA NMR, 10 STRUCTURES *AUTHOR K.NAGATA,M.TANOKURA *REVDAT 1 14-DEC-04 1V46 0 *JRNL AUTH K.NAGATA,M.TANOKURA *JRNL TITL SOLUTION STRUCTURE OF CCAP FROM DROSOPHILA *JRNL TITL 2 MELANOGASTER *JRNL REF TO BE PUBLISHED *JRNL REFN *REMARK 1 *REMARK 2 *REMARK 2 RESOLUTION. NOT APPLICABLE. *REMARK 3 *REMARK 3 REFINEMENT. *REMARK 3 PROGRAM : DYANA 1.4 *REMARK 3 AUTHORS : GUENTERT, P. *REMARK 3 *REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL *REMARK 3 OF 79 RESTRAINTS, OF WHICH 65 ARE NOE-DERIVED DISTANCE *REMARK 3 RESTRAINTS, 8 DIHEDRAL ANGLE RESTRAINTS, AND 6 DISTANCE *REMARK 3 RESTRAINTS FOR THE DISULFIDE BOND (CYS3-CYS9). *REMARK 4 *REMARK 4 1V46 COMPLIES WITH FORMAT V. 3.0, 1-DEC-2006 *REMARK 4 *REMARK 4 THIS IS THE REMEDIATED VERSION OF THIS PDB ENTRY. *REMARK 4 REMEDIATED DATA FILE REVISION 3.100 (2007-03-17) *REMARK 100 *REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ . *REMARK 100 THE RCSB ID CODE IS RCSB006183. *REMARK 210 *REMARK 210 EXPERIMENTAL DETAILS *REMARK 210 EXPERIMENT TYPE : NMR *REMARK 210 TEMPERATURE (KELVIN) : 298 *REMARK 210 PH : 6.0 *REMARK 210 IONIC STRENGTH : ALMOST ZERO *REMARK 210 PRESSURE : AMBIENT *REMARK 210 SAMPLE CONTENTS : 5MM CCAP; DMSO-D6 *REMARK 210 *REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, 2D TOCSY, DQF-COSY, *REMARK 210 E-COSY *REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ *REMARK 210 SPECTROMETER MODEL : INOVA *REMARK 210 SPECTROMETER MANUFACTURER : VARIAN *REMARK 210 *REMARK 210 STRUCTURE DETERMINATION. *REMARK 210 SOFTWARE USED : VNMR 6.1C, NMRPIPE *REMARK 210 2002.113.19.37, SPARKY 3.106, *REMARK 210 DYANA 1.4 *REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS USING *REMARK 210 DYANA VER. 1.4 *REMARK 210 *REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 *REMARK 210 CONFORMERS, NUMBER SUBMITTED : 10 *REMARK 210 CONFORMERS, SELECTION CRITERIA : TARGET FUNCTION *REMARK 210 *REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL *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 900 *REMARK 900 RELATED ENTRIES *REMARK 900 RELATED ID: 9053 RELATED DB: BMRB *DBREF 1V46 A 1 9 GB 21355713 NP_651083 48 56 *SEQRES 1 A 9 PRO PHE CYS ASN ALA PHE THR GLY CYS *SSBOND 1 CYS A 3 CYS A 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 2 CHARGE=1 SETUP LET NOOPT OPT-H PM6 LET GNORM=2 PDBOUT PL MOZYME NOOPT OPT-H CARDIOACTIVE_PEPTIDE_(1V46)(Model_2) N( 1 PRO* 1) 1.01400000 +0 0.00000000 +0 0.00000000 +0 0.0603 C( 2 PRO* 1) 1.49600000 +0 1.18200000 +0 0.68200000 +0 -0.2513 C( 3 PRO* 1) 0.99100000 +0 2.42600000 +0 -0.03300000 +0 0.5326 O( 4 PRO* 1) -0.04100000 +0 2.38600000 +0 -0.70000000 +0 -0.5405 C( 5 PRO 1) 3.01800000 +0 1.08500000 +0 0.60300000 +0 -0.2725 C( 6 PRO 1) 3.24200000 +0 0.32600000 +0 -0.70400000 +0 -0.2548 C( 7 PRO 1) 2.08000000 +0 -0.66400000 +0 -0.71900000 +0 -0.2818 H( 8 PRO* 1) 0.22307909 +1 0.29657128 +1 -0.67609387 +1 0.2925 H( 9 PRO* 1) 1.14112615 +1 1.22857662 +1 1.75538851 +1 0.2115 H( 10 PRO 1) 3.56019788 +1 2.05564074 +1 0.61518709 +1 0.1863 H( 11 PRO 1) 3.43803277 +1 0.53584195 +1 1.47320184 +1 0.1709 H( 12 PRO 1) 3.22021507 +1 1.01080324 +1 -1.58103642 +1 0.1837 H( 13 PRO 1) 4.22997184 +1 -0.17423889 +1 -0.74040038 +1 0.1778 H( 14 PRO 1) 1.78393187 +1 -0.94041111 +1 -1.76279431 +1 0.1944 H( 15 PRO 1) 2.37942771 +1 -1.63375561 +1 -0.24138590 +1 0.1948 H( 16 PRO* 1) 0.54803461 +1 -0.65598808 +1 0.67553430 +1 0.2514 N( 17 PHE* 2) 1.72000000 +0 3.53500000 +0 0.10800000 +0 -0.3906 C( 18 PHE* 2) 1.34000000 +0 4.78300000 +0 -0.52300000 +0 -0.0439 C( 19 PHE* 2) 0.86900000 +0 4.52000000 +0 -1.94600000 +0 0.5793 O( 20 PHE* 2) 1.24800000 +0 3.52200000 +0 -2.55400000 +0 -0.5859 C( 21 PHE 2) 2.53100000 +0 5.73900000 +0 -0.51500000 +0 -0.3374 C( 22 PHE 2) 3.68700000 +0 5.25400000 +0 0.32700000 +0 0.0281 C( 23 PHE 2) 4.66400000 +0 4.42400000 +0 -0.23600000 +0 -0.2076 C( 24 PHE 2) 3.78300000 +0 5.63600000 +0 1.67100000 +0 -0.1974 C( 25 PHE 2) 5.73700000 +0 3.97700000 +0 0.54400000 +0 -0.1321 C( 26 PHE 2) 4.85600000 +0 5.18900000 +0 2.45100000 +0 -0.1129 C( 27 PHE 2) 5.83300000 +0 4.35900000 +0 1.88800000 +0 -0.1538 H( 28 PHE* 2) 2.57809603 +1 3.53241049 +1 0.68380765 +1 0.3015 H( 29 PHE* 2) 0.49024934 +1 5.23378971 +1 0.08036661 +1 0.1687 H( 30 PHE 2) 2.89819455 +1 5.91519414 +1 -1.55886611 +1 0.1963 H( 31 PHE 2) 2.20689806 +1 6.74639096 +1 -0.17294226 +1 0.1735 H( 32 PHE 2) 4.60689569 +1 4.15220152 +1 -1.29216979 +1 0.1706 H( 33 PHE 2) 3.03728348 +1 6.29836070 +1 2.11089319 +1 0.1629 H( 34 PHE 2) 6.51232398 +1 3.35458805 +1 0.09804931 +1 0.1542 H( 35 PHE 2) 4.93922790 +1 5.50169437 +1 3.49276998 +1 0.1596 H( 36 PHE 2) 6.67855845 +1 4.02644744 +1 2.49088040 +1 0.1609 N( 37 CYS* 3) 0.03800000 +0 5.42100000 +0 -2.47600000 +0 -0.4222 C( 38 CYS* 3) -0.48100000 +0 5.28400000 +0 -3.82200000 +0 -0.0562 C( 39 CYS* 3) 0.63600000 +0 4.85700000 +0 -4.76400000 +0 0.5523 O( 40 CYS* 3) 1.81200000 +0 5.06700000 +0 -4.47200000 +0 -0.5217 C( 41 CYS 3) -1.08900000 +0 6.61000000 +0 -4.27000000 +0 -0.3693 S( 42 CYS 3) -2.36300000 +0 7.24900000 +0 -3.15400000 +0 -0.0191 H( 43 CYS* 3) -0.25603443 +1 6.26056527 +1 -1.95915544 +1 0.2965 H( 44 CYS* 3) -1.25592845 +1 4.45404823 +1 -3.77329475 +1 0.1994 H( 45 CYS 3) -0.30616431 +1 7.40673045 +1 -4.33670495 +1 0.2045 H( 46 CYS 3) -1.49170430 +1 6.54412743 +1 -5.30618816 +1 0.1879 N( 47 ASN* 4) 0.26700000 +0 4.25500000 +0 -5.89700000 +0 -0.4717 C( 48 ASN* 4) 1.23900000 +0 3.80400000 +0 -6.87300000 +0 -0.0264 C( 49 ASN* 4) 0.78800000 +0 4.19500000 +0 -8.27300000 +0 0.4951 O( 50 ASN* 4) -0.26300000 +0 4.80900000 +0 -8.44200000 +0 -0.5675 C( 51 ASN 4) 1.40500000 +0 2.29100000 +0 -6.76100000 +0 -0.4890 C( 52 ASN 4) 2.87700000 +0 1.90600000 +0 -6.74600000 +0 0.6022 O( 53 ASN 4) 3.71600000 +0 2.63400000 +0 -7.27000000 +0 -0.5546 N( 54 ASN 4) 3.18900000 +0 0.75700000 +0 -6.14200000 +0 -0.5548 H( 55 ASN* 4) -0.69446916 +1 4.34104350 +1 -6.27213102 +1 0.2867 H( 56 ASN* 4) 2.24799345 +1 4.31201629 +1 -6.65864156 +1 0.2267 H( 57 ASN 4) 0.96255135 +1 2.01176734 +1 -5.76864832 +1 0.2083 H( 58 ASN 4) 0.82807744 +1 1.77775039 +1 -7.55091374 +1 0.1972 H( 59 ASN 4) 2.54023901 +1 0.15440581 +1 -5.66096446 +1 0.2668 H( 60 ASN 4) 4.16233980 +1 0.46014543 +1 -6.08879136 +1 0.2863 N( 61 ALA* 5) 1.58800000 +0 3.83500000 +0 -9.27900000 +0 -0.4532 C( 62 ALA* 5) 1.27100000 +0 4.14900000 +0 -10.65800000 +0 -0.0199 C( 63 ALA* 5) -0.13400000 +0 3.66500000 +0 -10.98600000 +0 0.5592 O( 64 ALA* 5) -0.74200000 +0 4.12300000 +0 -11.95100000 +0 -0.5032 C( 65 ALA 5) 2.29700000 +0 3.49300000 +0 -11.57700000 +0 -0.4986 H( 66 ALA* 5) 2.53949982 +1 3.46121848 +1 -9.09100479 +1 0.3102 H( 67 ALA* 5) 1.27482499 +1 5.27280232 +1 -10.82200367 +1 0.1894 H( 68 ALA 5) 2.10272043 +1 3.77628645 +1 -12.62704458 +1 0.1947 H( 69 ALA 5) 3.32267645 +1 3.82000537 +1 -11.35765695 +1 0.1747 H( 70 ALA 5) 2.27022993 +1 2.39810507 +1 -11.53624816 +1 0.1637 N( 71 PHE* 6) -0.65100000 +0 2.73500000 +0 -10.17900000 +0 -0.4903 C( 72 PHE* 6) -1.97900000 +0 2.19500000 +0 -10.38900000 +0 -0.0377 C( 73 PHE* 6) -2.16400000 +0 0.93900000 +0 -9.55000000 +0 0.5136 O( 74 PHE* 6) -3.26200000 +0 0.39100000 +0 -9.48000000 +0 -0.5055 C( 75 PHE 6) -2.17500000 +0 1.89100000 +0 -11.87100000 +0 -0.3098 C( 76 PHE 6) -3.05900000 +0 2.88900000 +0 -12.58000000 +0 0.1040 C( 77 PHE 6) -4.20200000 +0 3.38800000 +0 -11.94300000 +0 -0.2256 C( 78 PHE 6) -2.73500000 +0 3.31700000 +0 -13.87300000 +0 -0.1839 C( 79 PHE 6) -5.02000000 +0 4.31500000 +0 -12.60000000 +0 -0.1030 C( 80 PHE 6) -3.55300000 +0 4.24400000 +0 -14.52900000 +0 -0.1010 C( 81 PHE 6) -4.69600000 +0 4.74200000 +0 -13.89300000 +0 -0.1755 H( 82 PHE* 6) -0.34085308 +1 2.63751626 +1 -9.21105335 +1 0.2636 H( 83 PHE* 6) -2.77022598 +1 2.93601988 +1 -10.04333751 +1 0.1847 H( 84 PHE 6) -1.20603073 +1 1.78835448 +1 -12.40254452 +1 0.1687 H( 85 PHE 6) -2.66416412 +1 0.89065184 +1 -11.99044094 +1 0.1709 H( 86 PHE 6) -4.47128052 +1 3.04734844 +1 -10.94562983 +1 0.1432 H( 87 PHE 6) -1.83472804 +1 2.95260440 +1 -14.36253432 +1 0.1503 H( 88 PHE 6) -5.90913063 +1 4.70138466 +1 -12.10660826 +1 0.1396 H( 89 PHE 6) -3.29624089 +1 4.58070493 +1 -15.53210266 +1 0.1429 H( 90 PHE 6) -5.33124593 +1 5.46320759 +1 -14.40259683 +1 0.1489 N( 91 THR* 7) -1.08500000 +0 0.48100000 +0 -8.91200000 +0 -0.4756 C( 92 THR* 7) -1.13600000 +0 -0.70600000 +0 -8.08300000 +0 -0.1686 C( 93 THR* 7) -1.47100000 +0 -0.32300000 +0 -6.64800000 +0 0.5414 O( 94 THR* 7) -2.56100000 +0 -0.61300000 +0 -6.16000000 +0 -0.4552 C( 95 THR 7) 0.20500000 +0 -1.43100000 +0 -8.15000000 +0 0.1934 O( 96 THR 7) 0.39300000 +0 -2.18000000 +0 -6.97000000 +0 -0.5795 C( 97 THR 7) 1.32900000 +0 -0.40900000 +0 -8.28900000 +0 -0.5637 H( 98 THR* 7) -0.14558347 +1 0.76967184 +1 -9.23339792 +1 0.2853 H( 99 THR* 7) -1.99266424 +1 -1.37952406 +1 -8.42734685 +1 0.2228 H( 100 THR 7) 0.22478430 +1 -2.13821262 +1 -9.02105291 +1 0.1330 H( 101 THR 7) -0.20776058 +1 -2.96014401 +1 -6.93886692 +1 0.3435 H( 102 THR 7) 1.28343128 +1 0.32839781 +1 -7.50671256 +1 0.1704 H( 103 THR 7) 2.30769927 +1 -0.91844102 +1 -8.20400911 +1 0.1967 H( 104 THR 7) 1.35235605 +1 0.06415654 +1 -9.28341109 +1 0.1804 N( 105 GLY* 8) -0.52500000 +0 0.33400000 +0 -5.97100000 +0 -0.4673 C( 106 GLY* 8) -0.72500000 +0 0.75200000 +0 -4.59800000 +0 -0.2814 C( 107 GLY* 8) -2.13100000 +0 1.30700000 +0 -4.41500000 +0 0.5769 O( 108 GLY* 8) -3.03400000 +0 0.59300000 +0 -3.98500000 +0 -0.4504 H( 109 GLY* 8) 0.45743108 +1 0.06213321 +1 -6.15137160 +1 0.2709 H( 110 GLY* 8) -0.62757490 +1 -0.09800152 +1 -3.87590545 +1 0.1642 H( 111 GLY* 8) 0.05336856 +1 1.51023787 +1 -4.31503790 +1 0.1752 N( 112 CYS* 9) -2.31300000 +0 2.58900000 +0 -4.74200000 +0 -0.4816 C( 113 CYS* 9) -3.60300000 +0 3.23500000 +0 -4.61400000 +0 0.0118 C( 114 CYS* 9) -4.54800000 +0 2.71800000 +0 -5.68900000 +0 0.5580 O( 115 CYS* 9) -5.28800000 +0 1.76300000 +0 -5.46000000 +0 -0.5496 C( 116 CYS 9) -3.42800000 +0 4.74700000 +0 -4.73000000 +0 -0.3863 S( 117 CYS 9) -3.70800000 +0 5.64100000 +0 -3.18100000 +0 -0.0104 H( 118 CYS* 9) -1.67415221 +1 3.02144409 +1 -5.41982182 +1 0.2643 H( 119 CYS* 9) -4.07445979 +1 2.93132368 +1 -3.61966062 +1 0.2212 H( 120 CYS 9) -2.49773001 +1 5.02855738 +1 -5.25403252 +1 0.1688 H( 121 CYS 9) -4.20843347 +1 5.15039829 +1 -5.43557449 +1 0.2035 O( 122 CYS 9) -4.56902600 +0 3.19711000 +0 -6.66783200 +0 -0.4477 H( 123 CYS 9) -5.10706166 +1 2.97140562 +1 -7.49106927 +1 0.4142