SUMMARY OF PM7 CALCULATION, Site No: 13048 MOPAC2012 (Version: 12.126M) Mon May 7 01:40:04 2012 No. of days left = 99 Empirical Formula: C42 H57 N10 O12 S2 = 123 atoms CHARGE=1 GNORM=2 geo_ref="CARDIOACTIVE_PEPTIDE_(1V46)(Model_10).mop"3 OPT PDBOUT XYZ SETUP LBFGS PL MOZYME CARDIOACTIVE_PEPTIDE_(1V46)(Model_10) HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED FINAL H.O.F PLUS STRESS = -335.94263 KCAL/MOL = -1405.58398 KJ/MOL FINAL STRESS = 9.75007 KCAL/MOL = 40.79431 KJ/MOL HEAT OF FORMATION = -345.69271 KCAL/MOL = -1446.37829 KJ/MOL TOTAL DISTORTION = 16.28785 Angstroms AVERAGE DISTORTION = 0.13242 Angstroms per atom (all atoms) RMS DISTORTION = 0.16255 Angstroms per atom (all atoms) TOTAL ENERGY = -11684.23795 EV ELECTRONIC ENERGY = -167979.31499 EV CORE-CORE REPULSION = 156295.07704 EV GRADIENT NORM = 1.55570 DIPOLE = 32.66223 DEBYE NO. OF FILLED LEVELS = 179 CHARGE ON SYSTEM = 1 MOLECULAR WEIGHT = 958.092 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 90 H 15 17.50154 H 100 H 36 16.21406 H 70 O 115 10.72594 SCF CALCULATIONS = 3 COMPUTATION TIME = 5.115 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 GNORM=2 geo_ref="CARDIOACTIVE_PEPTIDE_(1V46)(Model_10).mop"3 OPT PDBOUT XYZ SETUP LBFGS PL MOZYME CARDIOACTIVE_PEPTIDE_(1V46)(Model_10) N( 1 PRO* 1) 1.01568993 +1 -3.00045343 +1 5.52168361 +1 -0.1842 C( 2 PRO* 1) 1.64874449 +1 -1.84125933 +1 6.30480545 +1 -0.1182 C( 3 PRO* 1) 1.08291825 +1 -0.54981630 +1 5.65809926 +1 0.5391 O( 4 PRO* 1) 0.01078921 +1 -0.64337899 +1 5.09001656 +1 -0.4925 C( 5 PRO 1) 3.15993056 +1 -2.00862070 +1 6.15475329 +1 -0.2885 C( 6 PRO 1) 3.33742604 +1 -2.75364405 +1 4.82606280 +1 -0.2837 C( 7 PRO 1) 2.13876080 +1 -3.70221378 +1 4.76314689 +1 -0.1510 H( 8 PRO* 1) 0.29504149 +1 -2.59892170 +1 4.85238707 +1 0.3426 H( 9 PRO* 1) 1.31212617 +1 -1.87745215 +1 7.37086836 +1 0.1934 H( 10 PRO 1) 3.71640673 +1 -1.05250239 +1 6.15502696 +1 0.1762 H( 11 PRO 1) 3.58884758 +1 -2.58077343 +1 7.00268989 +1 0.1749 H( 12 PRO 1) 3.34653243 +1 -2.04383729 +1 3.97025262 +1 0.1835 H( 13 PRO 1) 4.30521630 +1 -3.28741264 +1 4.77536907 +1 0.1822 H( 14 PRO 1) 1.81480339 +1 -3.91665931 +1 3.72305285 +1 0.1813 H( 15 PRO 1) 2.36817408 +1 -4.67481240 +1 5.25326274 +1 0.1765 H( 16 PRO* 1) 0.53168872 +1 -3.65350836 +1 6.16094983 +1 0.2975 N( 17 PHE* 2) 1.79062738 +1 0.59250326 +1 5.83261565 +1 -0.5309 C( 18 PHE* 2) 1.40817941 +1 1.81626735 +1 5.11659594 +1 -0.0031 C( 19 PHE* 2) 0.93275391 +1 1.47820919 +1 3.68698584 +1 0.5839 O( 20 PHE* 2) 1.24042986 +1 0.46238801 +1 3.10089071 +1 -0.5416 C( 21 PHE 2) 2.61213881 +1 2.77421804 +1 5.01886034 +1 -0.3236 C( 22 PHE 2) 2.45058745 +1 3.92553020 +1 5.96279444 +1 -0.0070 C( 23 PHE 2) 1.44185238 +1 4.86549941 +1 5.73714857 +1 -0.1798 C( 24 PHE 2) 3.30551722 +1 4.06910323 +1 7.05522930 +1 -0.1742 C( 25 PHE 2) 1.28077151 +1 5.93686236 +1 6.61150877 +1 -0.1152 C( 26 PHE 2) 3.14627184 +1 5.14811221 +1 7.92408421 +1 -0.1243 C( 27 PHE 2) 2.13279759 +1 6.07908633 +1 7.70622633 +1 -0.1441 H( 28 PHE* 2) 2.67460961 +1 0.61853417 +1 6.32255386 +1 0.3230 H( 29 PHE* 2) 0.55975769 +1 2.28814213 +1 5.69436269 +1 0.1893 H( 30 PHE 2) 3.56882146 +1 2.23783640 +1 5.18683594 +1 0.1622 H( 31 PHE 2) 2.73111530 +1 3.15541023 +1 3.97334046 +1 0.2001 H( 32 PHE 2) 0.78917091 +1 4.77664114 +1 4.87328227 +1 0.1432 H( 33 PHE 2) 4.10434935 +1 3.35305905 +1 7.22858411 +1 0.1446 H( 34 PHE 2) 0.49152008 +1 6.66866382 +1 6.43522576 +1 0.1613 H( 35 PHE 2) 3.82026583 +1 5.26565188 +1 8.77300076 +1 0.1584 H( 36 PHE 2) 2.01058309 +1 6.92252477 +1 8.38641025 +1 0.1643 N( 37 CYS* 3) 0.13442377 +1 2.45877370 +1 3.15787037 +1 -0.5707 C( 38 CYS* 3) -0.35232432 +1 2.34421901 +1 1.78819312 +1 0.0056 C( 39 CYS* 3) 0.82956398 +1 2.01305317 +1 0.85930595 +1 0.5545 O( 40 CYS* 3) 1.98915811 +1 2.19738098 +1 1.13957260 +1 -0.4897 C( 41 CYS 3) -0.97248664 +1 3.65524625 +1 1.31549832 +1 -0.3955 S( 42 CYS 3) -2.50366632 +1 4.13464396 +1 2.19895608 +1 0.0117 H( 43 CYS* 3) -0.08677769 +1 3.30482798 +1 3.66345921 +1 0.3299 H( 44 CYS* 3) -1.07206990 +1 1.46598655 +1 1.75511932 +1 0.2042 H( 45 CYS 3) -0.25510751 +1 4.49824931 +1 1.41674494 +1 0.1923 H( 46 CYS 3) -1.19938227 +1 3.61662586 +1 0.22795686 +1 0.1857 N( 47 ASN* 4) 0.43409856 +1 1.40797027 +1 -0.31986168 +1 -0.6110 C( 48 ASN* 4) 1.46516449 +1 0.96830737 +1 -1.25609164 +1 0.0278 C( 49 ASN* 4) 0.98801894 +1 1.34304367 +1 -2.66382219 +1 0.5266 O( 50 ASN* 4) -0.08131255 +1 1.90818593 +1 -2.82652168 +1 -0.5522 C( 51 ASN 4) 1.59843793 +1 -0.55955574 +1 -1.10865375 +1 -0.4014 C( 52 ASN 4) 3.02614028 +1 -1.00139880 +1 -1.27314796 +1 0.6032 O( 53 ASN 4) 3.80810637 +1 -0.45609298 +1 -2.02579432 +1 -0.5379 N( 54 ASN 4) 3.40566015 +1 -2.13265004 +1 -0.57380101 +1 -0.6897 H( 55 ASN* 4) -0.49436158 +1 1.53910998 +1 -0.71407892 +1 0.3356 H( 56 ASN* 4) 2.45102930 +1 1.47194782 +1 -1.03446592 +1 0.2086 H( 57 ASN 4) 1.19525963 +1 -0.84944708 +1 -0.11116358 +1 0.1956 H( 58 ASN 4) 0.94900407 +1 -1.08661822 +1 -1.84089560 +1 0.1860 H( 59 ASN 4) 2.83747960 +1 -2.54365136 +1 0.12954403 +1 0.2947 H( 60 ASN 4) 4.34325523 +1 -2.47673174 +1 -0.65194098 +1 0.3168 N( 61 ALA* 5) 1.75116638 +1 0.90629052 +1 -3.70554068 +1 -0.5833 C( 62 ALA* 5) 1.35673892 +1 1.20890478 +1 -5.08702008 +1 0.0376 C( 63 ALA* 5) -0.06745827 +1 0.72753610 +1 -5.46565122 +1 0.5693 O( 64 ALA* 5) -0.55494125 +1 1.10007624 +1 -6.50297437 +1 -0.4792 C( 65 ALA 5) 2.33203253 +1 0.53316928 +1 -6.04867800 +1 -0.4652 H( 66 ALA* 5) 2.65455564 +1 0.46249576 +1 -3.54410653 +1 0.3509 H( 67 ALA* 5) 1.35859711 +1 2.32877229 +1 -5.23294791 +1 0.1834 H( 68 ALA 5) 2.26654468 +1 -0.56131303 +1 -6.00664441 +1 0.1589 H( 69 ALA 5) 2.11839403 +1 0.83015729 +1 -7.08879049 +1 0.1862 H( 70 ALA 5) 3.37311266 +1 0.81469635 +1 -5.84288830 +1 0.1646 N( 71 PHE* 6) -0.66190534 +1 -0.21546777 +1 -4.62844683 +1 -0.6221 C( 72 PHE* 6) -2.00361699 +1 -0.76773982 +1 -4.88583310 +1 0.0261 C( 73 PHE* 6) -2.20269514 +1 -2.03916957 +1 -4.02652399 +1 0.5540 O( 74 PHE* 6) -3.27541943 +1 -2.58982249 +1 -3.94718412 +1 -0.4916 C( 75 PHE 6) -2.21776774 +1 -1.15147021 +1 -6.36304903 +1 -0.2909 C( 76 PHE 6) -3.18854239 +1 -0.20709954 +1 -7.00908650 +1 -0.0009 C( 77 PHE 6) -4.51384550 +1 -0.18035516 +1 -6.56608379 +1 -0.1775 C( 78 PHE 6) -2.78242828 +1 0.63762951 +1 -8.04186936 +1 -0.1327 C( 79 PHE 6) -5.42565160 +1 0.69217829 +1 -7.15271609 +1 -0.1413 C( 80 PHE 6) -3.69865598 +1 1.51080230 +1 -8.62646021 +1 -0.1478 C( 81 PHE 6) -5.01934590 +1 1.53809379 +1 -8.18443485 +1 -0.1525 H( 82 PHE* 6) -0.48987728 +1 -0.10019553 +1 -3.63565304 +1 0.2996 H( 83 PHE* 6) -2.79020075 +1 -0.02498914 +1 -4.56159186 +1 0.1784 H( 84 PHE 6) -1.24776266 +1 -1.16381620 +1 -6.90386618 +1 0.1717 H( 85 PHE 6) -2.60335537 +1 -2.19145407 +1 -6.44885339 +1 0.1716 H( 86 PHE 6) -4.83267644 +1 -0.84703683 +1 -5.76574870 +1 0.1574 H( 87 PHE 6) -1.74763736 +1 0.63077828 +1 -8.38427572 +1 0.1631 H( 88 PHE 6) -6.45761081 +1 0.71123129 +1 -6.80801867 +1 0.1504 H( 89 PHE 6) -3.37658203 +1 2.17363971 +1 -9.42742159 +1 0.1504 H( 90 PHE 6) -5.73325114 +1 2.21750897 +1 -8.64517495 +1 0.1509 N( 91 THR* 7) -1.09194734 +1 -2.52707388 +1 -3.35556307 +1 -0.6129 C( 92 THR* 7) -1.13159428 +1 -3.72451629 +1 -2.53656942 +1 -0.0101 C( 93 THR* 7) -1.46094663 +1 -3.33878556 +1 -1.07773629 +1 0.5411 O( 94 THR* 7) -2.55705744 +1 -3.47099623 +1 -0.60119927 +1 -0.4354 C( 95 THR 7) 0.21121840 +1 -4.50787989 +1 -2.68317668 +1 0.1582 O( 96 THR 7) 0.38110833 +1 -5.14945267 +1 -1.42841388 +1 -0.6031 C( 97 THR 7) 1.45277840 +1 -3.64996758 +1 -2.91512547 +1 -0.5031 H( 98 THR* 7) -0.22034350 +1 -2.02264545 +1 -3.36829376 +1 0.3145 H( 99 THR* 7) -1.98471387 +1 -4.38859054 +1 -2.88120126 +1 0.2134 H( 100 THR 7) 0.10758490 +1 -5.26833038 +1 -3.48888100 +1 0.1383 H( 101 THR 7) 0.81507362 +1 -6.01784737 +1 -1.53115075 +1 0.3400 H( 102 THR 7) 1.63752423 +1 -2.98093858 +1 -2.07083968 +1 0.1485 H( 103 THR 7) 2.35393491 +1 -4.26719969 +1 -3.01401620 +1 0.1662 H( 104 THR 7) 1.39349721 +1 -3.05033331 +1 -3.83380484 +1 0.1730 N( 105 GLY* 8) -0.43590924 +1 -2.67887594 +1 -0.36455400 +1 -0.6057 C( 106 GLY* 8) -0.67974587 +1 -2.34092391 +1 1.04615430 +1 -0.1821 C( 107 GLY* 8) -2.06390742 +1 -1.72938553 +1 1.29543748 +1 0.5974 O( 108 GLY* 8) -2.84832720 +1 -2.24637605 +1 2.05300542 +1 -0.4810 H( 109 GLY* 8) 0.49726777 +1 -3.06148640 +1 -0.51831830 +1 0.3002 H( 110 GLY* 8) -0.59353928 +1 -3.23899609 +1 1.69852623 +1 0.1437 H( 111 GLY* 8) 0.09498847 +1 -1.60392292 +1 1.37349374 +1 0.1631 N( 112 CYS* 9) -2.28456308 +1 -0.46337127 +1 0.75587462 +1 -0.5943 C( 113 CYS* 9) -3.62406353 +1 0.11758138 +1 0.89084688 +1 0.0277 C( 114 CYS* 9) -4.56905061 +1 -0.43806562 +1 -0.18178033 +1 0.5926 O( 115 CYS* 9) -5.67894490 +1 -0.84616817 +1 -0.00418774 +1 -0.4387 C( 116 CYS 9) -3.59495198 +1 1.64345675 +1 0.74409013 +1 -0.3587 S( 117 CYS 9) -3.55343163 +1 2.42167671 +1 2.41189651 +1 0.0246 H( 118 CYS* 9) -1.73657148 +1 -0.16292027 +1 -0.03821821 +1 0.3155 H( 119 CYS* 9) -4.04753315 +1 -0.20664427 +1 1.89569874 +1 0.2138 H( 120 CYS 9) -2.73415048 +1 1.95987974 +1 0.12560520 +1 0.1643 H( 121 CYS 9) -4.48410650 +1 2.01574902 +1 0.19295046 +1 0.1957 O( 122 CYS 9) -3.99474342 +1 -0.36435319 +1 -1.40561331 +1 -0.5739 H( 123 CYS 9) -4.49727613 +1 -0.86673068 +1 -2.10834732 +1 0.3819