SUMMARY OF PM6 CALCULATION, Site No: 13048 MOPAC2012 (Version: 12.112M) Sat Apr 28 13:29:55 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_4) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -216.20948 KCAL/MOL = -904.62045 KJ/MOL TOTAL ENERGY = -11553.11320 EV ELECTRONIC ENERGY = -169098.18232 EV CORE-CORE REPULSION = 157545.06912 EV GRADIENT NORM = 1.72075 WARNING -- GEOMETRY IS NOT AT A STATIONARY POINT For more information, see: HTTP://OpenMOPAC.net/Manual/Warning_geometry.html DIPOLE = 33.62564 DEBYE NO. OF FILLED LEVELS = 179 CHARGE ON SYSTEM = 1 MOLECULAR WEIGHT = 958.092 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 89 H 34 21.37593 S 42 H 101 10.60577 H 119 H 69 10.01184 SCF CALCULATIONS = 29 COMPUTATION TIME = 36.507 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 4 CHARGE=1 SETUP LET NOOPT OPT-H PM6 LET GNORM=2 PDBOUT PL MOZYME NOOPT OPT-H CARDIOACTIVE_PEPTIDE_(1V46)(Model_4) N( 1 PRO* 1) 0.93996100 +0 0.36093600 +0 0.17987400 +0 0.0606 C( 2 PRO* 1) 1.42196100 +0 1.54293600 +0 0.86187400 +0 -0.2520 C( 3 PRO* 1) 0.91696100 +0 2.78693600 +0 0.14687400 +0 0.5329 O( 4 PRO* 1) -0.11303900 +0 2.74593600 +0 -0.52312600 +0 -0.5431 C( 5 PRO 1) 2.94396000 +0 1.44593600 +0 0.78287400 +0 -0.2708 C( 6 PRO 1) 3.16796100 +0 0.68693600 +0 -0.52412600 +0 -0.2556 C( 7 PRO 1) 2.00596100 +0 -0.30306400 +0 -0.53912600 +0 -0.2821 H( 8 PRO* 1) 0.14951941 +1 0.65830686 +1 -0.49576548 +1 0.2920 H( 9 PRO* 1) 1.06810386 +1 1.58964411 +1 1.93684889 +1 0.2123 H( 10 PRO 1) 3.48534412 +1 2.41679766 +1 0.79606534 +1 0.1843 H( 11 PRO 1) 3.36479009 +1 0.89719722 +1 1.65318821 +1 0.1716 H( 12 PRO 1) 3.14701091 +1 1.37177495 +1 -1.40133491 +1 0.1842 H( 13 PRO 1) 4.15669578 +1 0.18774114 +1 -0.56055662 +1 0.1786 H( 14 PRO 1) 1.71109258 +1 -0.58060477 +1 -1.58316433 +1 0.1947 H( 15 PRO 1) 2.30621967 +1 -1.27230312 +1 -0.05992002 +1 0.1951 H( 16 PRO* 1) 0.47508214 +1 -0.29566594 +1 0.85531992 +1 0.2512 N( 17 PHE* 2) 1.64396100 +0 3.89693600 +0 0.29087400 +0 -0.3914 C( 18 PHE* 2) 1.26396100 +0 5.14593600 +0 -0.33912600 +0 -0.0421 C( 19 PHE* 2) 0.79096100 +0 4.88293600 +0 -1.76212600 +0 0.5772 O( 20 PHE* 2) 1.17696100 +0 3.88893600 +0 -2.37312600 +0 -0.5866 C( 21 PHE 2) 2.45396100 +0 6.09993600 +0 -0.33212600 +0 -0.3385 C( 22 PHE 2) 3.61096100 +0 5.61593600 +0 0.50887400 +0 0.0289 C( 23 PHE 2) 3.56096100 +0 5.73393600 +0 1.90287400 +0 -0.2145 C( 24 PHE 2) 4.73196100 +0 5.04493600 +0 -0.10512600 +0 -0.1940 C( 25 PHE 2) 4.63296000 +0 5.28293600 +0 2.68287400 +0 -0.1158 C( 26 PHE 2) 5.80396000 +0 4.59293600 +0 0.67387400 +0 -0.1239 C( 27 PHE 2) 5.75396100 +0 4.71193600 +0 2.06787400 +0 -0.1579 H( 28 PHE* 2) 2.53401489 +1 3.87429658 +1 0.81706531 +1 0.3021 H( 29 PHE* 2) 0.41432517 +1 5.59302893 +1 0.26721715 +1 0.1691 H( 30 PHE 2) 2.81228660 +1 6.28317501 +1 -1.37719161 +1 0.1948 H( 31 PHE 2) 2.13482982 +1 7.10647127 +1 0.02020426 +1 0.1761 H( 32 PHE 2) 2.70455788 +1 6.20461310 +1 2.38591183 +1 0.1630 H( 33 PHE 2) 4.78264132 +1 4.96977618 +1 -1.19386097 +1 0.1707 H( 34 PHE 2) 4.60260304 +1 5.39491649 +1 3.76699020 +1 0.1580 H( 35 PHE 2) 6.68617677 +1 4.17014008 +1 0.19253241 +1 0.1570 H( 36 PHE 2) 6.59690112 +1 4.37843664 +1 2.67427525 +1 0.1612 N( 37 CYS* 3) -0.04703900 +0 5.77793600 +0 -2.28812600 +0 -0.4209 C( 38 CYS* 3) -0.56803900 +0 5.63993600 +0 -3.63312600 +0 -0.0562 C( 39 CYS* 3) 0.54896100 +0 5.22093600 +0 -4.57812600 +0 0.5520 O( 40 CYS* 3) 1.72396100 +0 5.44093600 +0 -4.29012600 +0 -0.5214 C( 41 CYS 3) -1.18303900 +0 6.96393600 +0 -4.07812600 +0 -0.3699 S( 42 CYS 3) -2.45303900 +0 7.59893600 +0 -2.95512600 +0 -0.0150 H( 43 CYS* 3) -0.34936227 +1 6.61274330 +1 -1.76805916 +1 0.2967 H( 44 CYS* 3) -1.33864225 +1 4.80665473 +1 -3.58500094 +1 0.1978 H( 45 CYS 3) -0.40339299 +1 7.76428939 +1 -4.14499599 +1 0.2050 H( 46 CYS 3) -1.58538483 +1 6.89944722 +1 -5.11363331 +1 0.1883 N( 47 ASN* 4) 0.18096100 +0 4.61393600 +0 -5.70812600 +0 -0.4711 C( 48 ASN* 4) 1.15296100 +0 4.16793600 +0 -6.68612600 +0 -0.0273 C( 49 ASN* 4) 0.69896100 +0 4.55993600 +0 -8.08512700 +0 0.4959 O( 50 ASN* 4) -0.35703900 +0 5.16593600 +0 -8.25212600 +0 -0.5696 C( 51 ASN 4) 1.32496100 +0 2.65593600 +0 -6.57812600 +0 -0.4877 C( 52 ASN 4) 2.79796100 +0 2.27593600 +0 -6.56012600 +0 0.6005 O( 53 ASN 4) 3.63696100 +0 3.01293600 +0 -7.07512600 +0 -0.5546 N( 54 ASN 4) 3.11296100 +0 1.12393600 +0 -5.96412600 +0 -0.5536 H( 55 ASN* 4) -0.77751217 +1 4.71292699 +1 -6.08917248 +1 0.2869 H( 56 ASN* 4) 2.16042471 +1 4.68012444 +1 -6.47330369 +1 0.2265 H( 57 ASN 4) 0.88067309 +1 2.37241911 +1 -5.58861378 +1 0.2071 H( 58 ASN 4) 0.75160531 +1 2.14254618 +1 -7.37086670 +1 0.2000 H( 59 ASN 4) 2.47312366 +1 0.53623553 +1 -5.45744510 +1 0.2658 H( 60 ASN 4) 4.08891175 +1 0.83491957 +1 -5.90843908 +1 0.2860 N( 61 ALA* 5) 1.50196100 +0 4.21093600 +0 -9.09312600 +0 -0.4513 C( 62 ALA* 5) 1.18196100 +0 4.52693600 +0 -10.47012600 +0 -0.0195 C( 63 ALA* 5) -0.22503900 +0 4.04493600 +0 -10.79612600 +0 0.5554 O( 64 ALA* 5) -0.83603900 +0 4.50793600 +0 -11.75712700 +0 -0.5074 C( 65 ALA 5) 2.20496100 +0 3.87093600 +0 -11.39312600 +0 -0.4994 H( 66 ALA* 5) 2.45142102 +1 3.83523706 +1 -8.90671962 +1 0.3096 H( 67 ALA* 5) 1.18631803 +1 5.65061729 +1 -10.63407320 +1 0.1892 H( 68 ALA 5) 1.93654374 +1 4.05600805 +1 -12.44932622 +1 0.1964 H( 69 ALA 5) 3.21209302 +1 4.28832803 +1 -11.25621126 +1 0.1754 H( 70 ALA 5) 2.26522386 +1 2.78400699 +1 -11.27001399 +1 0.1628 N( 71 PHE* 6) -0.73903900 +0 3.11093600 +0 -9.99212600 +0 -0.4890 C( 72 PHE* 6) -2.06803900 +0 2.57293600 +0 -10.19912600 +0 -0.0424 C( 73 PHE* 6) -2.25103900 +0 1.31293600 +0 -9.36612600 +0 0.5219 O( 74 PHE* 6) -3.34803900 +0 0.76393600 +0 -9.29712700 +0 -0.5037 C( 75 PHE 6) -2.26903900 +0 2.27493600 +0 -11.68312600 +0 -0.3072 C( 76 PHE 6) -3.26303900 +0 3.19393600 +0 -12.35312600 +0 0.0873 C( 77 PHE 6) -3.49704000 +0 4.47193600 +0 -11.83112600 +0 -0.1811 C( 78 PHE 6) -3.95303900 +0 2.76593600 +0 -13.49312700 +0 -0.2123 C( 79 PHE 6) -4.42004000 +0 5.32293600 +0 -12.45112600 +0 -0.1140 C( 80 PHE 6) -4.87603900 +0 3.61693600 +0 -14.11312600 +0 -0.1090 C( 81 PHE 6) -5.10903900 +0 4.89493600 +0 -13.59212700 +0 -0.1705 H( 82 PHE* 6) -0.41664405 +1 2.99569761 +1 -9.02964807 +1 0.2655 H( 83 PHE* 6) -2.86485515 +1 3.30282205 +1 -9.83844727 +1 0.1929 H( 84 PHE 6) -1.31991002 +1 2.31169395 +1 -12.26215951 +1 0.1778 H( 85 PHE 6) -2.62748208 +1 1.22452204 +1 -11.80666683 +1 0.1627 H( 86 PHE 6) -2.94561209 +1 4.83916320 +1 -10.96611282 +1 0.1561 H( 87 PHE 6) -3.77883625 +1 1.77452820 +1 -13.90404435 +1 0.1478 H( 88 PHE 6) -4.59600901 +1 6.31854685 +1 -12.04965327 +1 0.1424 H( 89 PHE 6) -5.41118987 +1 3.28306888 +1 -14.99985543 +1 0.1429 H( 90 PHE 6) -5.82588642 +1 5.55585615 +1 -14.07489800 +1 0.1476 N( 91 THR* 7) -1.17003900 +0 0.85393600 +0 -8.73112700 +0 -0.4808 C( 92 THR* 7) -1.22003900 +0 -0.33706400 +0 -7.90712600 +0 -0.1683 C( 93 THR* 7) -1.55103900 +0 0.03993600 +0 -6.47012600 +0 0.5524 O( 94 THR* 7) -2.63903900 +0 -0.25506400 +0 -5.98112600 +0 -0.4587 C( 95 THR 7) 0.12196100 +0 -1.06106400 +0 -7.98012600 +0 0.1911 O( 96 THR 7) 0.31196100 +0 -1.81706400 +0 -6.80512600 +0 -0.5789 C( 97 THR 7) 1.24596100 +0 -0.03806400 +0 -8.11412600 +0 -0.5586 H( 98 THR* 7) -0.23520108 +1 1.09567100 +1 -9.10737892 +1 0.2840 H( 99 THR* 7) -2.07586764 +1 -1.01108788 +1 -8.25032260 +1 0.2194 H( 100 THR 7) 0.13926886 +1 -1.76339973 +1 -8.85541231 +1 0.1318 H( 101 THR 7) -0.26959704 +1 -2.61129745 +1 -6.79015639 +1 0.3425 H( 102 THR 7) 1.24965673 +1 0.46698259 +1 -9.09321413 +1 0.1782 H( 103 THR 7) 1.21492321 +1 0.67363469 +1 -7.30601101 +1 0.1703 H( 104 THR 7) 2.22736557 +1 -0.54658612 +1 -8.06230419 +1 0.1958 N( 105 GLY* 8) -0.60603900 +0 0.69593600 +0 -5.79312600 +0 -0.4664 C( 106 GLY* 8) -0.80403900 +0 1.10793600 +0 -4.41812600 +0 -0.2773 C( 107 GLY* 8) -2.21003900 +0 1.65893600 +0 -4.22912600 +0 0.5956 O( 108 GLY* 8) -3.11003900 +0 0.93993600 +0 -3.80012600 +0 -0.4807 H( 109 GLY* 8) 0.37750643 +1 0.43271944 +1 -5.97856312 +1 0.2705 H( 110 GLY* 8) -0.69878925 +1 0.25519921 +1 -3.69940022 +1 0.1631 H( 111 GLY* 8) -0.02862463 +1 1.86980539 +1 -4.13565101 +1 0.1747 N( 112 CYS* 9) -2.39703900 +0 2.94093600 +0 -4.55212600 +0 -0.4817 C( 113 CYS* 9) -3.68903900 +0 3.58293600 +0 -4.41712600 +0 0.0150 C( 114 CYS* 9) -4.63603900 +0 3.06493600 +0 -5.49012600 +0 0.5548 O( 115 CYS* 9) -5.62103900 +0 3.72093600 +0 -5.82112600 +0 -0.4734 C( 116 CYS 9) -3.51803900 +0 5.09593600 +0 -4.53112600 +0 -0.3872 S( 117 CYS 9) -3.79603900 +0 5.98593600 +0 -2.97912600 +0 -0.0028 H( 118 CYS* 9) -1.76617984 +1 3.37045496 +1 -5.24114938 +1 0.2702 H( 119 CYS* 9) -4.15973492 +1 3.28365858 +1 -3.42144888 +1 0.2153 H( 120 CYS 9) -2.59901344 +1 5.38302301 +1 -5.06827611 +1 0.1699 H( 121 CYS 9) -4.32637893 +1 5.48639036 +1 -5.22587191 +1 0.2259 O( 122 CYS 9) -4.36514400 +0 1.74448700 +0 -6.14817600 +0 -0.4852 H( 123 CYS 9) -5.11506537 +1 1.56531791 +1 -6.78442665 +1 0.3438