SUMMARY OF PM6 CALCULATION, Site No: 13048 MOPAC2012 (Version: 12.112M) Sat Apr 28 13:29:11 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_10) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -224.42113 KCAL/MOL = -938.97799 KJ/MOL TOTAL ENERGY = -11553.47024 EV ELECTRONIC ENERGY = -168185.10794 EV CORE-CORE REPULSION = 156631.63770 EV GRADIENT NORM = 1.96838 WARNING -- GEOMETRY IS NOT AT A STATIONARY POINT For more information, see: HTTP://OpenMOPAC.net/Manual/Warning_geometry.html DIPOLE = 33.62583 DEBYE NO. OF FILLED LEVELS = 179 CHARGE ON SYSTEM = 1 MOLECULAR WEIGHT = 958.092 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 90 H 15 17.58276 H 100 H 36 16.07188 H 70 O 115 10.72204 SCF CALCULATIONS = 40 COMPUTATION TIME = 53.228 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 10 CHARGE=1 SETUP LET NOOPT OPT-H PM6 LET GNORM=2 PDBOUT PL MOZYME NOOPT OPT-H CARDIOACTIVE_PEPTIDE_(1V46)(Model_10) N( 1 PRO* 1) 0.90825000 +0 -0.02292200 +0 0.39547500 +0 0.0610 C( 2 PRO* 1) 1.39025000 +0 1.15907800 +0 1.07747500 +0 -0.2546 C( 3 PRO* 1) 0.88525000 +0 2.40307800 +0 0.36247500 +0 0.5372 O( 4 PRO* 1) -0.14575000 +0 2.36307800 +0 -0.30552500 +0 -0.5325 C( 5 PRO 1) 2.91225000 +0 1.06207800 +0 0.99847500 +0 -0.2660 C( 6 PRO 1) 3.13625000 +0 0.30307800 +0 -0.30852500 +0 -0.2569 C( 7 PRO 1) 1.97425000 +0 -0.68692200 +0 -0.32352500 +0 -0.2819 H( 8 PRO* 1) 0.11935048 +1 0.27503119 +1 -0.28162410 +1 0.2920 H( 9 PRO* 1) 1.03475729 +1 1.20586356 +1 2.15172662 +1 0.2139 H( 10 PRO 1) 3.45069593 +1 2.02996377 +1 1.01448107 +1 0.1738 H( 11 PRO 1) 3.32893605 +1 0.50858973 +1 1.86852758 +1 0.1725 H( 12 PRO 1) 3.11549533 +1 0.98666903 +1 -1.18673116 +1 0.1850 H( 13 PRO 1) 4.12484670 +1 -0.19695354 +1 -0.34561895 +1 0.1803 H( 14 PRO 1) 1.67849684 +1 -0.96204428 +1 -1.36966960 +1 0.1959 H( 15 PRO 1) 2.27232623 +1 -1.65808657 +1 0.15283963 +1 0.1961 H( 16 PRO* 1) 0.44108981 +1 -0.67922225 +1 1.07018518 +1 0.2525 N( 17 PHE* 2) 1.61325000 +0 3.51307800 +0 0.50547500 +0 -0.3875 C( 18 PHE* 2) 1.23325000 +0 4.76107800 +0 -0.12552500 +0 -0.0519 C( 19 PHE* 2) 0.75525000 +0 4.49707800 +0 -1.54652500 +0 0.5779 O( 20 PHE* 2) 1.14225000 +0 3.50507800 +0 -2.15952500 +0 -0.5911 C( 21 PHE 2) 2.42525000 +0 5.71407800 +0 -0.12252500 +0 -0.3423 C( 22 PHE 2) 2.25425000 +0 6.89007800 +0 0.80847500 +0 0.0479 C( 23 PHE 2) 1.23425000 +0 7.82107800 +0 0.58147500 +0 -0.2098 C( 24 PHE 2) 3.11625000 +0 7.04807800 +0 1.90147500 +0 -0.2068 C( 25 PHE 2) 1.07525000 +0 8.91007800 +0 1.44647500 +0 -0.0947 C( 26 PHE 2) 2.95625000 +0 8.13707800 +0 2.76647500 +0 -0.0975 C( 27 PHE 2) 1.93625000 +0 9.06807800 +0 2.53947500 +0 -0.1563 H( 28 PHE* 2) 2.49299295 +1 3.53634599 +1 1.03770260 +1 0.2852 H( 29 PHE* 2) 0.38175964 +1 5.21171293 +1 0.48132257 +1 0.1843 H( 30 PHE 2) 3.37920364 +1 5.18372400 +1 0.08804451 +1 0.1637 H( 31 PHE 2) 2.60881743 +1 6.11032178 +1 -1.15661253 +1 0.1997 H( 32 PHE 2) 0.57282910 +1 7.72054285 +1 -0.27526924 +1 0.1432 H( 33 PHE 2) 3.92011717 +1 6.33841118 +1 2.08014856 +1 0.1466 H( 34 PHE 2) 0.28390491 +1 9.63804718 +1 1.26614685 +1 0.1539 H( 35 PHE 2) 3.63051726 +1 8.26323822 +1 3.61373333 +1 0.1526 H( 36 PHE 2) 1.81409596 +1 9.91834527 +1 3.21076593 +1 0.1604 N( 37 CYS* 3) -0.08775000 +0 5.39107800 +0 -2.06852500 +0 -0.4198 C( 38 CYS* 3) -0.61375000 +0 5.25207800 +0 -3.41252500 +0 -0.0564 C( 39 CYS* 3) 0.50125000 +0 4.83507800 +0 -4.36052500 +0 0.5521 O( 40 CYS* 3) 1.67625000 +0 5.05807800 +0 -4.07752500 +0 -0.5199 C( 41 CYS 3) -1.23275000 +0 6.57507800 +0 -3.85452500 +0 -0.3699 S( 42 CYS 3) -2.49675000 +0 7.20907800 +0 -2.72352500 +0 -0.0163 H( 43 CYS* 3) -0.37709431 +1 6.23055030 +1 -1.54845859 +1 0.2968 H( 44 CYS* 3) -1.38731440 +1 4.42171444 +1 -3.36092471 +1 0.1974 H( 45 CYS 3) -0.45483060 +1 7.37612255 +1 -3.92994341 +1 0.2055 H( 46 CYS 3) -1.64453056 +1 6.50802754 +1 -4.88730815 +1 0.1900 N( 47 ASN* 4) 0.13025000 +0 4.22707800 +0 -5.48952500 +0 -0.4720 C( 48 ASN* 4) 1.09925000 +0 3.78407800 +0 -6.47152500 +0 -0.0276 C( 49 ASN* 4) 0.63925000 +0 4.17507800 +0 -7.86852500 +0 0.4922 O( 50 ASN* 4) -0.42075000 +0 4.77507800 +0 -8.03152500 +0 -0.5595 C( 51 ASN 4) 1.27425000 +0 2.27107800 +0 -6.36452500 +0 -0.4882 C( 52 ASN 4) 2.74825000 +0 1.89407800 +0 -6.35252500 +0 0.6029 O( 53 ASN 4) 3.58325000 +0 2.62907800 +0 -6.87552500 +0 -0.5536 N( 54 ASN 4) 3.06825000 +0 0.74607800 +0 -5.75152500 +0 -0.5540 H( 55 ASN* 4) -0.83393157 +1 4.30996142 +1 -5.86264837 +1 0.2894 H( 56 ASN* 4) 2.10553307 +1 4.29897107 +1 -6.26146479 +1 0.2264 H( 57 ASN 4) 0.83587027 +1 1.98279536 +1 -5.37452669 +1 0.2062 H( 58 ASN 4) 0.68412935 +1 1.78296674 +1 -7.16398487 +1 0.1996 H( 59 ASN 4) 2.41895441 +1 0.13157434 +1 -5.28803882 +1 0.2654 H( 60 ASN 4) 4.04134851 +1 0.44883767 +1 -5.70624262 +1 0.2863 N( 61 ALA* 5) 1.44325000 +0 3.83407800 +0 -8.87852500 +0 -0.4533 C( 62 ALA* 5) 1.11725000 +0 4.15007800 +0 -10.25452500 +0 -0.0204 C( 63 ALA* 5) -0.29075000 +0 3.67007800 +0 -10.57452500 +0 0.5612 O( 64 ALA* 5) -0.90675000 +0 4.13707800 +0 -11.53152500 +0 -0.5147 C( 65 ALA 5) 2.13625000 +0 3.49307800 +0 -11.18152500 +0 -0.4986 H( 66 ALA* 5) 2.39901068 +1 3.47190833 +1 -8.69503077 +1 0.3094 H( 67 ALA* 5) 1.12158396 +1 5.27394846 +1 -10.41790454 +1 0.1891 H( 68 ALA 5) 2.22902844 +1 2.41229646 +1 -11.02752571 +1 0.1626 H( 69 ALA 5) 1.84015073 +1 3.64064955 +1 -12.23560106 +1 0.1940 H( 70 ALA 5) 3.13480192 +1 3.93994101 +1 -11.07733068 +1 0.1754 N( 71 PHE* 6) -0.80075000 +0 2.73407800 +0 -9.77052600 +0 -0.4847 C( 72 PHE* 6) -2.13175000 +0 2.19807800 +0 -9.97352600 +0 -0.0395 C( 73 PHE* 6) -2.31175000 +0 0.93507800 +0 -9.14352500 +0 0.5263 O( 74 PHE* 6) -3.40875000 +0 0.38507800 +0 -9.07152500 +0 -0.5142 C( 75 PHE 6) -2.34075000 +0 1.90507800 +0 -11.45652500 +0 -0.3034 C( 76 PHE 6) -3.34175000 +0 2.82207800 +0 -12.11752500 +0 0.0606 C( 77 PHE 6) -4.67275000 +0 2.83207800 +0 -11.68452500 +0 -0.2073 C( 78 PHE 6) -2.93975000 +0 3.66007800 +0 -13.16352500 +0 -0.1529 C( 79 PHE 6) -5.60175000 +0 3.68107800 +0 -12.29852500 +0 -0.1226 C( 80 PHE 6) -3.86875000 +0 4.50907800 +0 -13.77752500 +0 -0.1278 C( 81 PHE 6) -5.19975000 +0 4.51907800 +0 -13.34452500 +0 -0.1608 H( 82 PHE* 6) -0.49629774 +1 2.64059352 +1 -8.79967602 +1 0.2653 H( 83 PHE* 6) -2.92454350 +1 2.93705467 +1 -9.62290844 +1 0.1974 H( 84 PHE 6) -1.38586238 +1 1.90914174 +1 -12.02322212 +1 0.1681 H( 85 PHE 6) -2.72080235 +1 0.86089817 +1 -11.58666026 +1 0.1632 H( 86 PHE 6) -4.99260913 +1 2.17275198 +1 -10.87831292 +1 0.1562 H( 87 PHE 6) -1.89769853 +1 3.68024673 +1 -13.48423767 +1 0.1615 H( 88 PHE 6) -6.63633276 +1 3.68630414 +1 -11.96191866 +1 0.1431 H( 89 PHE 6) -3.55298659 +1 5.16449080 +1 -14.58638186 +1 0.1441 H( 90 PHE 6) -5.92184848 +1 5.17908483 +1 -13.82078443 +1 0.1464 N( 91 THR* 7) -1.22775000 +0 0.47507800 +0 -8.51352600 +0 -0.4777 C( 92 THR* 7) -1.27475000 +0 -0.71792200 +0 -7.69252500 +0 -0.1637 C( 93 THR* 7) -1.60075000 +0 -0.34592200 +0 -6.25352500 +0 0.5565 O( 94 THR* 7) -2.68675000 +0 -0.64392200 +0 -5.76052500 +0 -0.4768 C( 95 THR 7) 0.06725000 +0 -1.44192200 +0 -7.77152500 +0 0.1958 O( 96 THR 7) 0.26125000 +0 -2.20192200 +0 -6.60052500 +0 -0.5804 C( 97 THR 7) 1.19025000 +0 -0.41792200 +0 -7.90652500 +0 -0.5806 H( 98 THR* 7) -0.29704397 +1 0.73528640 +1 -8.87758302 +1 0.2854 H( 99 THR* 7) -2.13210412 +1 -1.39165447 +1 -8.03403661 +1 0.2216 H( 100 THR 7) 0.08271052 +1 -2.13781847 +1 -8.65166475 +1 0.1305 H( 101 THR 7) -0.19359109 +1 -3.07373019 +1 -6.65343452 +1 0.3428 H( 102 THR 7) 1.03675413 +1 0.44869615 +1 -7.28809371 +1 0.1754 H( 103 THR 7) 2.15154850 +1 -0.88424898 +1 -7.62081798 +1 0.1962 H( 104 THR 7) 1.34247352 +1 -0.10919432 +1 -8.95345394 +1 0.1842 N( 105 GLY* 8) -0.65475000 +0 0.31007800 +0 -5.57752500 +0 -0.4632 C( 106 GLY* 8) -0.84775000 +0 0.71907800 +0 -4.20052500 +0 -0.2752 C( 107 GLY* 8) -2.25375000 +0 1.26707800 +0 -4.00552500 +0 0.5810 O( 108 GLY* 8) -3.15175000 +0 0.54607800 +0 -3.57652500 +0 -0.4783 H( 109 GLY* 8) 0.32756971 +1 0.05520163 +1 -5.77117222 +1 0.2729 H( 110 GLY* 8) -0.74046620 +1 -0.13666269 +1 -3.48532930 +1 0.1650 H( 111 GLY* 8) -0.07048824 +1 1.47969472 +1 -3.91851560 +1 0.1773 N( 112 CYS* 9) -2.44275000 +0 2.55007800 +0 -4.32252500 +0 -0.4759 C( 113 CYS* 9) -3.73475000 +0 3.19107800 +0 -4.18152500 +0 0.0160 C( 114 CYS* 9) -4.68675000 +0 2.67207800 +0 -5.25052500 +0 0.5596 O( 115 CYS* 9) -5.76975000 +0 2.18507800 +0 -4.93552500 +0 -0.4144 C( 116 CYS 9) -3.56675000 +0 4.70407900 +0 -4.29552500 +0 -0.3816 S( 117 CYS 9) -3.83875000 +0 5.59307800 +0 -2.74252500 +0 -0.0060 H( 118 CYS* 9) -1.83041242 +1 2.97241278 +1 -5.03614438 +1 0.2749 H( 119 CYS* 9) -4.20451150 +1 2.88629613 +1 -3.18603243 +1 0.2213 H( 120 CYS 9) -2.64331002 +1 4.98598041 +1 -4.83274362 +1 0.1757 H( 121 CYS 9) -4.35364710 +1 5.09874626 +1 -5.00112534 +1 0.2080 O( 122 CYS 9) -4.29984800 +0 2.75593600 +0 -6.69734100 +0 -0.5618 H( 123 CYS 9) -4.95064280 +1 2.20058862 +1 -7.21245392 +1 0.3531