SUMMARY OF PM7 CALCULATION, Site No: 9705 MOPAC2012 BETA VERSION(Version: 12.151M) Sat Jun 2 16:03:16 2012 No. of days left = 98 Empirical Formula: C42 H57 N10 O12 S2 = 123 atoms CHARGE=1 SETUP LET GNORM=5 PDBOUT PL MOZYME NOOPT OPT-H CARDIOACTIVE_PEPTIDE_(1V46)(Model_6) GRADIENTS WERE INITIALLY ACCEPTABLY SMALL SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -261.48704 KCAL/MOL = -1094.06176 KJ/MOL TOTAL ENERGY = -11680.45722 EV ELECTRONIC ENERGY = -170365.52224 EV CORE-CORE REPULSION = 158685.06503 EV GRADIENT NORM = 2.21991 DIPOLE = 33.55125 DEBYE NO. OF FILLED LEVELS = 179 CHARGE ON SYSTEM = 1 MOLECULAR WEIGHT = 958.092 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 90 H 35 20.60011 O 115 H 69 10.90618 H 101 S 42 10.63831 SCF CALCULATIONS = 1 COMPUTATION TIME = 3.004 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 6 CHARGE=1 SETUP LET GNORM=5 PDBOUT PL MOZYME NOOPT OPT-H CARDIOACTIVE_PEPTIDE_(1V46)(Model_6) N( 1 PRO* 1) 0.93480100 +0 -0.07173900 +0 0.39584300 +0 -0.1155 C( 2 PRO* 1) 1.41680100 +0 1.11026100 +0 1.07784300 +0 -0.1590 C( 3 PRO* 1) 0.91180100 +0 2.35426100 +0 0.36284300 +0 0.5198 O( 4 PRO* 1) -0.12119900 +0 2.31426100 +0 -0.30315700 +0 -0.5100 C( 5 PRO 1) 2.93880100 +0 1.01326100 +0 0.99884300 +0 -0.2966 C( 6 PRO 1) 3.16280200 +0 0.25426100 +0 -0.30815700 +0 -0.2737 C( 7 PRO 1) 2.00080100 +0 -0.73573900 +0 -0.32315700 +0 -0.2011 H( 8 PRO* 1) 0.15749067 +1 0.24289889 +1 -0.29005042 +1 0.3352 H( 9 PRO* 1) 1.05974775 +1 1.15155401 +1 2.14896345 +1 0.2029 H( 10 PRO 1) 3.48984825 +1 1.97484194 +1 1.00635230 +1 0.1865 H( 11 PRO 1) 3.36178991 +1 0.46579047 +1 1.86800690 +1 0.1752 H( 12 PRO 1) 3.14010302 +1 0.94080640 +1 -1.18415753 +1 0.1882 H( 13 PRO 1) 4.15257896 +1 -0.23819375 +1 -0.34960451 +1 0.1818 H( 14 PRO 1) 1.69619903 +1 -1.00406210 +1 -1.36551018 +1 0.1893 H( 15 PRO 1) 2.29641212 +1 -1.70018181 +1 0.16230986 +1 0.1843 H( 16 PRO* 1) 0.45817776 +1 -0.72578214 +1 1.06536723 +1 0.2935 N( 17 PHE* 2) 1.64180100 +0 3.46326100 +0 0.50284300 +0 -0.5131 C( 18 PHE* 2) 1.26180100 +0 4.71126100 +0 -0.12815700 +0 0.0006 C( 19 PHE* 2) 0.78380100 +0 4.44726100 +0 -1.54815700 +0 0.5681 O( 20 PHE* 2) 1.16580100 +0 3.45226100 +0 -2.16015700 +0 -0.5451 C( 21 PHE 2) 2.45380100 +0 5.66426100 +0 -0.12615700 +0 -0.3194 C( 22 PHE 2) 3.61280100 +0 5.17826100 +0 0.71184300 +0 -0.0244 C( 23 PHE 2) 4.57780100 +0 4.33326100 +0 0.14984300 +0 -0.1781 C( 24 PHE 2) 3.72380100 +0 5.57426100 +0 2.04984300 +0 -0.1689 C( 25 PHE 2) 5.65280100 +0 3.88426100 +0 0.92584300 +0 -0.1520 C( 26 PHE 2) 4.79880100 +0 5.12526100 +0 2.82584300 +0 -0.1375 C( 27 PHE 2) 5.76280100 +0 4.28026100 +0 2.26384300 +0 -0.1431 H( 28 PHE* 2) 2.44501481 +1 3.48625205 +1 1.13554595 +1 0.3335 H( 29 PHE* 2) 0.40982229 +1 5.15779609 +1 0.47532752 +1 0.1728 H( 30 PHE 2) 2.81745340 +1 5.82894050 +1 -1.17326325 +1 0.1974 H( 31 PHE 2) 2.13670756 +1 6.67492591 +1 0.21257048 +1 0.1770 H( 32 PHE 2) 4.50559909 +1 4.04816608 +1 -0.89981101 +1 0.1690 H( 33 PHE 2) 2.98750423 +1 6.24699323 +1 2.48658961 +1 0.1631 H( 34 PHE 2) 6.41603313 +1 3.24862956 +1 0.48105039 +1 0.1593 H( 35 PHE 2) 4.89345395 +1 5.44687297 +1 3.86264516 +1 0.1646 H( 36 PHE 2) 6.60839483 +1 3.94482507 +1 2.86333953 +1 0.1643 N( 37 CYS* 3) -0.05519900 +0 5.34426100 +0 -2.07315700 +0 -0.5416 C( 38 CYS* 3) -0.58119900 +0 5.20526100 +0 -3.41615700 +0 -0.0050 C( 39 CYS* 3) 0.53280100 +0 4.78326100 +0 -4.36415700 +0 0.5301 O( 40 CYS* 3) 1.70880100 +0 5.00126100 +0 -4.08015600 +0 -0.4846 C( 41 CYS 3) -1.19619900 +0 6.52926100 +0 -3.86015700 +0 -0.3954 S( 42 CYS 3) -2.46219800 +0 7.16626100 +0 -2.73415700 +0 0.0131 H( 43 CYS* 3) -0.28797003 +1 6.19975985 +1 -1.57244997 +1 0.3275 H( 44 CYS* 3) -1.32956512 +1 4.35351933 +1 -3.36225325 +1 0.1981 H( 45 CYS 3) -0.40149259 +1 7.31700966 +1 -3.91730371 +1 0.2006 H( 46 CYS 3) -1.56788814 +1 6.48508230 +1 -4.90745354 +1 0.1910 N( 47 ASN* 4) 0.15980100 +0 4.17726100 +0 -5.49415600 +0 -0.5777 C( 48 ASN* 4) 1.12780100 +0 3.72926100 +0 -6.47515600 +0 0.0023 C( 49 ASN* 4) 0.66880100 +0 4.12026100 +0 -7.87215600 +0 0.5028 O( 50 ASN* 4) -0.39019900 +0 4.72326100 +0 -8.03615700 +0 -0.5361 C( 51 ASN 4) 1.29780100 +0 2.21626100 +0 -6.36515700 +0 -0.4141 C( 52 ASN 4) 2.77080100 +0 1.83526100 +0 -6.35215700 +0 0.5833 O( 53 ASN 4) 3.60880100 +0 2.57026100 +0 -6.87015600 +0 -0.5394 N( 54 ASN 4) 3.08680100 +0 0.68426100 +0 -5.75515700 +0 -0.6524 H( 55 ASN* 4) -0.76601219 +1 4.36274382 +1 -5.91092263 +1 0.3294 H( 56 ASN* 4) 2.13216744 +1 4.24349721 +1 -6.27059638 +1 0.2263 H( 57 ASN 4) 0.86261388 +1 1.93448862 +1 -5.37619430 +1 0.1973 H( 58 ASN 4) 0.72040105 +1 1.71481824 +1 -7.15371738 +1 0.1830 H( 59 ASN 4) 2.46451556 +1 0.15347783 +1 -5.18535019 +1 0.2991 H( 60 ASN 4) 4.04390397 +1 0.36170254 +1 -5.75499622 +1 0.3167 N( 61 ALA* 5) 1.46980100 +0 3.77426100 +0 -8.88215600 +0 -0.5661 C( 62 ALA* 5) 1.14580100 +0 4.08926100 +0 -10.25915600 +0 0.0256 C( 63 ALA* 5) -0.26319900 +0 3.61026100 +0 -10.57815700 +0 0.5448 O( 64 ALA* 5) -0.87719900 +0 4.07526100 +0 -11.53615700 +0 -0.4840 C( 65 ALA 5) 2.16380100 +0 3.42926100 +0 -11.18415600 +0 -0.4631 H( 66 ALA* 5) 2.40370464 +1 3.39245247 +1 -8.69024254 +1 0.3431 H( 67 ALA* 5) 1.15077933 +1 5.21322836 +1 -10.41120840 +1 0.1906 H( 68 ALA 5) 1.80981804 +1 3.46316445 +1 -12.23041999 +1 0.1873 H( 69 ALA 5) 3.13026412 +1 3.94995958 +1 -11.15889191 +1 0.1654 H( 70 ALA 5) 2.33996120 +1 2.37433407 +1 -10.94217006 +1 0.1540 N( 71 PHE* 6) -0.77619900 +0 2.67726100 +0 -9.77315600 +0 -0.5828 C( 72 PHE* 6) -2.10719900 +0 2.14326100 +0 -9.97515700 +0 0.0086 C( 73 PHE* 6) -2.28919900 +0 0.88126100 +0 -9.14315600 +0 0.5294 O( 74 PHE* 6) -3.38719900 +0 0.33426100 +0 -9.07115700 +0 -0.4941 C( 75 PHE 6) -2.31619900 +0 1.84826100 +0 -11.45715600 +0 -0.2916 C( 76 PHE 6) -3.19119900 +0 2.86126100 +0 -12.15615700 +0 0.0306 C( 77 PHE 6) -4.43619800 +0 3.20326100 +0 -11.61315600 +0 -0.1822 C( 78 PHE 6) -2.76019900 +0 3.45626100 +0 -13.34715700 +0 -0.1378 C( 79 PHE 6) -5.24919900 +0 4.14126100 +0 -12.26115600 +0 -0.1339 C( 80 PHE 6) -3.57319900 +0 4.39426100 +0 -13.99615700 +0 -0.1397 C( 81 PHE 6) -4.81719900 +0 4.73626100 +0 -13.45215600 +0 -0.1602 H( 82 PHE* 6) -0.46873062 +1 2.59675435 +1 -8.81531579 +1 0.2946 H( 83 PHE* 6) -2.88549940 +1 2.89132393 +1 -9.61738512 +1 0.1936 H( 84 PHE 6) -1.34670094 +1 1.73587555 +1 -11.98545131 +1 0.1655 H( 85 PHE 6) -2.81031724 +1 0.85060672 +1 -11.57677900 +1 0.1731 H( 86 PHE 6) -4.78410480 +1 2.73171643 +1 -10.69770914 +1 0.1517 H( 87 PHE 6) -1.78343004 +1 3.21374276 +1 -13.75677808 +1 0.1503 H( 88 PHE 6) -6.21470516 +1 4.40502941 +1 -11.83889716 +1 0.1479 H( 89 PHE 6) -3.23350010 +1 4.86013684 +1 -14.91652705 +1 0.1472 H( 90 PHE 6) -5.44638502 +1 5.46559693 +1 -13.95453419 +1 0.1492 N( 91 THR* 7) -1.20619900 +0 0.42026100 +0 -8.51215700 +0 -0.5771 C( 92 THR* 7) -1.25519900 +0 -0.77173900 +0 -7.69015700 +0 -0.0615 C( 93 THR* 7) -1.58119900 +0 -0.39773900 +0 -6.25115600 +0 0.4998 O( 94 THR* 7) -2.66719900 +0 -0.69373900 +0 -5.75815600 +0 -0.4302 C( 95 THR 7) 0.08480100 +0 -1.49773900 +0 -7.76815600 +0 0.1511 O( 96 THR 7) 0.27880100 +0 -2.25573900 +0 -6.59515700 +0 -0.5961 C( 97 THR 7) 1.20980100 +0 -0.47573900 +0 -7.90515600 +0 -0.5098 H( 98 THR* 7) -0.32646590 +1 0.91388848 +1 -8.54215283 +1 0.3129 H( 99 THR* 7) -2.10611457 +1 -1.43565851 +1 -8.05550484 +1 0.2205 H( 100 THR 7) 0.10441645 +1 -2.20934758 +1 -8.63343895 +1 0.1467 H( 101 THR 7) -0.38866787 +1 -2.97256570 +1 -6.52347241 +1 0.3501 H( 102 THR 7) 1.25485054 +1 0.16541024 +1 -7.05205982 +1 0.1531 H( 103 THR 7) 2.18133320 +1 -1.01106463 +1 -7.91840204 +1 0.1813 H( 104 THR 7) 1.20184396 +1 0.06274197 +1 -8.86239403 +1 0.1772 N( 105 GLY* 8) -0.63419900 +0 0.25826100 +0 -5.57715700 +0 -0.5690 C( 106 GLY* 8) -0.82619900 +0 0.66926100 +0 -4.20015700 +0 -0.1914 C( 107 GLY* 8) -2.23119900 +0 1.22226100 +0 -4.00615700 +0 0.5493 O( 108 GLY* 8) -3.13119900 +0 0.50326100 +0 -3.57815700 +0 -0.4470 H( 109 GLY* 8) 0.32863254 +1 -0.07689386 +1 -5.73193587 +1 0.3058 H( 110 GLY* 8) -0.70974551 +1 -0.18634841 +1 -3.49017422 +1 0.1476 H( 111 GLY* 8) -0.05682288 +1 1.42993475 +1 -3.91279292 +1 0.1661 N( 112 CYS* 9) -2.41619800 +0 2.50526100 +0 -4.32415600 +0 -0.5789 C( 113 CYS* 9) -3.70719900 +0 3.15026100 +0 -4.18415600 +0 0.0469 C( 114 CYS* 9) -4.65919900 +0 2.63126100 +0 -5.25215600 +0 0.5541 O( 115 CYS* 9) -5.66419900 +0 1.99826100 +0 -4.93515600 +0 -0.3964 C( 116 CYS 9) -3.53519900 +0 4.66126100 +0 -4.30215700 +0 -0.3955 S( 117 CYS 9) -3.80419900 +0 5.55526100 +0 -2.75015600 +0 0.0264 H( 118 CYS* 9) -1.75471325 +1 2.95429776 +1 -4.95417466 +1 0.3142 H( 119 CYS* 9) -4.16100958 +1 2.83350034 +1 -3.18678488 +1 0.2164 H( 120 CYS 9) -2.61798989 +1 4.91711367 +1 -4.85678638 +1 0.1690 H( 121 CYS 9) -4.32110859 +1 5.05174159 +1 -5.01363317 +1 0.2123 O( 122 CYS 9) -4.36942900 +0 2.89371100 +0 -6.70031200 +0 -0.5656 H( 123 CYS 9) -4.90350769 +1 2.25120838 +1 -7.22755310 +1 0.3573