SUMMARY OF PM6 CALCULATION, Site No: 13048 MOPAC2012 (Version: 12.112M) Sat Apr 28 13:30:43 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_9) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -210.58139 KCAL/MOL = -881.07253 KJ/MOL TOTAL ENERGY = -11552.86447 EV ELECTRONIC ENERGY = -168072.42024 EV CORE-CORE REPULSION = 156519.55576 EV GRADIENT NORM = 1.75975 WARNING -- GEOMETRY IS NOT AT A STATIONARY POINT For more information, see: HTTP://OpenMOPAC.net/Manual/Warning_geometry.html DIPOLE = 33.95246 DEBYE NO. OF FILLED LEVELS = 179 CHARGE ON SYSTEM = 1 MOLECULAR WEIGHT = 958.092 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 90 H 15 17.58828 H 100 H 36 16.09320 H 68 H 123 10.32879 SCF CALCULATIONS = 34 COMPUTATION TIME = 43.890 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 9 CHARGE=1 SETUP LET NOOPT OPT-H PM6 LET GNORM=2 PDBOUT PL MOZYME NOOPT OPT-H CARDIOACTIVE_PEPTIDE_(1V46)(Model_9) N( 1 PRO* 1) 1.30359900 +0 -0.24706900 +0 0.15238800 +0 0.0612 C( 2 PRO* 1) 1.78559900 +0 0.93493100 +0 0.83438800 +0 -0.2540 C( 3 PRO* 1) 1.28059900 +0 2.17893100 +0 0.11938800 +0 0.5366 O( 4 PRO* 1) 0.24759900 +0 2.13893100 +0 -0.54661200 +0 -0.5326 C( 5 PRO 1) 3.30759900 +0 0.83793100 +0 0.75538800 +0 -0.2664 C( 6 PRO 1) 3.53159900 +0 0.07893100 +0 -0.55161200 +0 -0.2568 C( 7 PRO 1) 2.36959900 +0 -0.91106900 +0 -0.56661200 +0 -0.2815 H( 8 PRO* 1) 0.51074248 +1 0.04782301 +1 -0.52145249 +1 0.2921 H( 9 PRO* 1) 1.42960762 +1 0.98231116 +1 1.90815741 +1 0.2145 H( 10 PRO 1) 3.84758141 +1 1.80515456 +1 0.77166883 +1 0.1743 H( 11 PRO 1) 3.72677476 +1 0.28466139 +1 1.62485982 +1 0.1734 H( 12 PRO 1) 3.51073079 +1 0.76286906 +1 -1.42897895 +1 0.1828 H( 13 PRO 1) 4.51924053 +1 -0.42317928 +1 -0.58744105 +1 0.1803 H( 14 PRO 1) 2.07303367 +1 -1.19050614 +1 -1.60893822 +1 0.1933 H( 15 PRO 1) 2.67046972 +1 -1.88149499 +1 -0.08891941 +1 0.1975 H( 16 PRO* 1) 0.83937881 +1 -0.90406292 +1 0.82921197 +1 0.2532 N( 17 PHE* 2) 2.01059900 +0 3.28793100 +0 0.25938800 +0 -0.3871 C( 18 PHE* 2) 1.63059900 +0 4.53593100 +0 -0.37161200 +0 -0.0521 C( 19 PHE* 2) 1.15459900 +0 4.27193100 +0 -1.79261200 +0 0.5786 O( 20 PHE* 2) 1.53459900 +0 3.27493100 +0 -2.40261200 +0 -0.5960 C( 21 PHE 2) 2.82259900 +0 5.48993100 +0 -0.36761200 +0 -0.3416 C( 22 PHE 2) 2.64959900 +0 6.66593100 +0 0.56438800 +0 0.0493 C( 23 PHE 2) 1.54959900 +0 7.51893100 +0 0.41938800 +0 -0.2134 C( 24 PHE 2) 3.58959900 +0 6.90093100 +0 1.57538800 +0 -0.2081 C( 25 PHE 2) 1.38859900 +0 8.60693100 +0 1.28438800 +0 -0.0931 C( 26 PHE 2) 3.42959900 +0 7.98993100 +0 2.44038800 +0 -0.0948 C( 27 PHE 2) 2.32859900 +0 8.84293100 +0 2.29438800 +0 -0.1577 H( 28 PHE* 2) 2.88662765 +1 3.31279295 +1 0.79769975 +1 0.2856 H( 29 PHE* 2) 0.77619619 +1 4.98364025 +1 0.23396751 +1 0.1851 H( 30 PHE 2) 3.77708394 +1 4.96056982 +1 -0.15785440 +1 0.1635 H( 31 PHE 2) 3.00512330 +1 5.89127581 +1 -1.39988200 +1 0.1997 H( 32 PHE 2) 0.82328383 +1 7.36054286 +1 -0.37406726 +1 0.1414 H( 33 PHE 2) 4.45510348 +1 6.25236537 +1 1.68909317 +1 0.1483 H( 34 PHE 2) 0.53384300 +1 9.27388769 +1 1.16821409 +1 0.1541 H( 35 PHE 2) 4.16461835 +1 8.17711804 +1 3.22341112 +1 0.1531 H( 36 PHE 2) 2.20534235 +1 9.69326742 +1 2.96576878 +1 0.1608 N( 37 CYS* 3) 0.32059900 +0 5.17093100 +0 -2.32061200 +0 -0.4181 C( 38 CYS* 3) -0.20240100 +0 5.03293100 +0 -3.66461200 +0 -0.0551 C( 39 CYS* 3) 0.91259900 +0 4.60893100 +0 -4.61061200 +0 0.5509 O( 40 CYS* 3) 2.08859900 +0 4.82093100 +0 -4.32161200 +0 -0.5196 C( 41 CYS 3) -0.81440100 +0 6.35793100 +0 -4.11061200 +0 -0.3702 S( 42 CYS 3) -2.08640100 +0 6.99393100 +0 -2.99061200 +0 -0.0169 H( 43 CYS* 3) 0.03692350 +1 6.01526964 +1 -1.80363819 +1 0.2974 H( 44 CYS* 3) -0.97570620 +1 4.20208428 +1 -3.61442190 +1 0.1985 H( 45 CYS 3) -0.03351129 +1 7.15631282 +1 -4.18113589 +1 0.2052 H( 46 CYS 3) -1.22287890 +1 6.29322202 +1 -5.14532948 +1 0.1892 N( 47 ASN* 4) 0.54159900 +0 4.00793100 +0 -5.74261200 +0 -0.4744 C( 48 ASN* 4) 1.51059900 +0 3.55893100 +0 -6.72161200 +0 -0.0278 C( 49 ASN* 4) 1.05559900 +0 3.95093100 +0 -8.12061200 +0 0.4936 O( 50 ASN* 4) 0.00459900 +0 4.56693100 +0 -8.28561200 +0 -0.5601 C( 51 ASN 4) 1.67859900 +0 2.04593100 +0 -6.61261200 +0 -0.4951 C( 52 ASN 4) 3.15059900 +0 1.66193100 +0 -6.60161200 +0 0.6001 O( 53 ASN 4) 3.98759900 +0 2.38993100 +0 -7.13061200 +0 -0.5406 N( 54 ASN 4) 3.46559900 +0 0.51493100 +0 -5.99561200 +0 -0.5569 H( 55 ASN* 4) -0.41275743 +1 4.13099205 +1 -6.13164999 +1 0.2891 H( 56 ASN* 4) 2.52157535 +1 4.06517545 +1 -6.51095945 +1 0.2256 H( 57 ASN 4) 1.23513854 +1 1.76861186 +1 -5.62096638 +1 0.2040 H( 58 ASN 4) 1.09756880 +1 1.55146840 +1 -7.41723955 +1 0.2035 H( 59 ASN 4) 2.85352456 +1 0.00949467 +1 -5.37913363 +1 0.2560 H( 60 ASN 4) 4.44545338 +1 0.23483428 +1 -5.93190537 +1 0.2874 N( 61 ALA* 5) 1.85259900 +0 3.59193100 +0 -9.12961200 +0 -0.4516 C( 62 ALA* 5) 1.53059900 +0 3.90693100 +0 -10.50661300 +0 -0.0218 C( 63 ALA* 5) 0.12659900 +0 3.41993100 +0 -10.83261200 +0 0.5585 O( 64 ALA* 5) -0.48440100 +0 3.87793100 +0 -11.79561200 +0 -0.5082 C( 65 ALA 5) 2.55659900 +0 3.25493100 +0 -11.42961200 +0 -0.4990 H( 66 ALA* 5) 2.80304792 +1 3.21706102 +1 -8.94592500 +1 0.3082 H( 67 ALA* 5) 1.53096091 +1 5.03109824 +1 -10.66919540 +1 0.1898 H( 68 ALA 5) 3.56833671 +1 3.65276508 +1 -11.27103282 +1 0.1747 H( 69 ALA 5) 2.59607852 +1 2.16481735 +1 -11.32767664 +1 0.1628 H( 70 ALA 5) 2.30601910 +1 3.46679686 +1 -12.48512825 +1 0.1955 N( 71 PHE* 6) -0.38640100 +0 2.48793100 +0 -10.02561300 +0 -0.4872 C( 72 PHE* 6) -1.71340100 +0 1.94493100 +0 -10.23261200 +0 -0.0376 C( 73 PHE* 6) -1.89440100 +0 0.68693100 +0 -9.39461200 +0 0.5137 O( 74 PHE* 6) -2.99040100 +0 0.13693100 +0 -9.32361200 +0 -0.4863 C( 75 PHE 6) -1.91140100 +0 1.64193100 +0 -11.71461200 +0 -0.3079 C( 76 PHE 6) -2.90740100 +0 2.55493100 +0 -12.38961200 +0 0.0821 C( 77 PHE 6) -4.15640100 +0 2.78593100 +0 -11.80161300 +0 -0.2175 C( 78 PHE 6) -2.57940100 +0 3.17393100 +0 -13.60161200 +0 -0.1719 C( 79 PHE 6) -5.07840100 +0 3.63493100 +0 -12.42661300 +0 -0.1118 C( 80 PHE 6) -3.50040100 +0 4.02293100 +0 -14.22661200 +0 -0.1135 C( 81 PHE 6) -4.75040100 +0 4.25293100 +0 -13.63861300 +0 -0.1696 H( 82 PHE* 6) -0.05252894 +1 2.36178601 +1 -9.06962825 +1 0.2635 H( 83 PHE* 6) -2.50479461 +1 2.68614361 +1 -9.88762545 +1 0.1920 H( 84 PHE 6) -0.95234996 +1 1.64061948 +1 -12.27387641 +1 0.1690 H( 85 PHE 6) -2.29975951 +1 0.59954694 +1 -11.84079619 +1 0.1669 H( 86 PHE 6) -4.42860939 +1 2.28905054 +1 -10.87112488 +1 0.1556 H( 87 PHE 6) -1.59585998 +1 3.02513577 +1 -14.04362618 +1 0.1538 H( 88 PHE 6) -6.04993274 +1 3.81105954 +1 -11.96989687 +1 0.1415 H( 89 PHE 6) -3.24157842 +1 4.50781087 +1 -15.16549426 +1 0.1428 H( 90 PHE 6) -5.46584593 +1 4.91351110 +1 -14.12373013 +1 0.1473 N( 91 THR* 7) -0.81240100 +0 0.23193100 +0 -8.75961200 +0 -0.4884 C( 92 THR* 7) -0.85940100 +0 -0.95606900 +0 -7.93161200 +0 -0.1604 C( 93 THR* 7) -1.19140100 +0 -0.57506900 +0 -6.49561200 +0 0.5554 O( 94 THR* 7) -2.27940100 +0 -0.86806900 +0 -6.00561200 +0 -0.4361 C( 95 THR 7) 0.48359900 +0 -1.67806900 +0 -8.00261200 +0 0.2118 O( 96 THR 7) 0.67659900 +0 -2.42806900 +0 -6.82361200 +0 -0.5451 C( 97 THR 7) 1.60559900 +0 -0.65306900 +0 -8.14261200 +0 -0.6251 H( 98 THR* 7) 0.10925138 +1 0.43246222 +1 -9.18798849 +1 0.2808 H( 99 THR* 7) -1.71007559 +1 -1.64562959 +1 -8.26271224 +1 0.2315 H( 100 THR 7) 0.49588602 +1 -2.45657716 +1 -8.80728398 +1 0.1639 H( 101 THR 7) 1.19426400 +1 -1.98140510 +1 -6.14167559 +1 0.3011 H( 102 THR 7) 1.49142775 +1 0.17582584 +1 -7.47076545 +1 0.1701 H( 103 THR 7) 2.58504039 +1 -1.13064906 +1 -7.96666832 +1 0.1966 H( 104 THR 7) 1.69277714 +1 -0.26943669 +1 -9.17551852 +1 0.1887 N( 105 GLY* 8) -0.24540100 +0 0.08193100 +0 -5.81961200 +0 -0.4947 C( 106 GLY* 8) -0.44340100 +0 0.49893100 +0 -4.44561200 +0 -0.2715 C( 107 GLY* 8) -1.84940100 +0 1.05293100 +0 -4.25961200 +0 0.5892 O( 108 GLY* 8) -2.75040100 +0 0.33593100 +0 -3.82961200 +0 -0.4658 H( 109 GLY* 8) 0.73648411 +1 0.01498539 +1 -6.09302496 +1 0.2587 H( 110 GLY* 8) -0.35267408 +1 -0.36330027 +1 -3.73511639 +1 0.1645 H( 111 GLY* 8) 0.33184187 +1 1.25307242 +1 -4.14869353 +1 0.1708 N( 112 CYS* 9) -2.03340100 +0 2.33393100 +0 -4.58461200 +0 -0.4764 C( 113 CYS* 9) -3.32340100 +0 2.97893100 +0 -4.45261200 +0 0.0184 C( 114 CYS* 9) -4.27040100 +0 2.46193100 +0 -5.52661200 +0 0.5326 O( 115 CYS* 9) -4.17240100 +0 1.30893100 +0 -5.93961200 +0 -0.3901 C( 116 CYS 9) -3.15040100 +0 4.49093100 +0 -4.56661200 +0 -0.3923 S( 117 CYS 9) -3.42840100 +0 5.38293100 +0 -3.01661200 +0 -0.0067 H( 118 CYS* 9) -1.40438764 +1 2.76072426 +1 -5.27715459 +1 0.2693 H( 119 CYS* 9) -3.79347541 +1 2.68165628 +1 -3.45628877 +1 0.2152 H( 120 CYS 9) -2.23339852 +1 4.78128954 +1 -5.10544897 +1 0.1692 H( 121 CYS 9) -3.95504422 +1 4.88480156 +1 -5.26387288 +1 0.2282 O( 122 CYS 9) -5.32974600 +0 3.36580500 +0 -6.08410500 +0 -0.5491 H( 123 CYS 9) -5.86186154 +1 2.82560073 +1 -6.72908845 +1 0.3425