SUMMARY OF PM7 CALCULATION, Site No: 9705 MOPAC2012 (Version: 12.132M) Thu May 17 07:19:28 2012 No. of days left = 95 Empirical Formula: C42 H57 N10 O12 S2 = 123 atoms GNORM=3 LBFGS OPT geo_ref="CARDIOACTIVE_PEPTIDE_(1V46)(Model_6).mop"0 PDBOUT SETUP PL MOZYME CHARGE=1 CARDIOACTIVE_PEPTIDE_(1V46)(Model_6) HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED FINAL H.O.F PLUS STRESS = -413.11419 KCAL/MOL = -1728.46978 KJ/MOL FINAL STRESS = 0.00000 KCAL/MOL = 0.00000 KJ/MOL HEAT OF FORMATION = -413.11419 KCAL/MOL = -1728.46978 KJ/MOL TOTAL DISTORTION = 180.37402 Angstroms AVERAGE DISTORTION = 1.46646 Angstroms per atom (all atoms) RMS DISTORTION = 1.64149 Angstroms per atom (all atoms) TOTAL ENERGY = -11686.70142 EV ELECTRONIC ENERGY = -170772.94258 EV CORE-CORE REPULSION = 159086.24117 EV GRADIENT NORM = 2.71479 DIPOLE = 9.24764 DEBYE NO. OF FILLED LEVELS = 179 CHARGE ON SYSTEM = 1 MOLECULAR WEIGHT = 958.092 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 90 H 35 20.74575 H 103 S 42 10.84547 O 53 O 115 8.86251 SCF CALCULATIONS = 1 COMPUTATION TIME = 3.755 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 GNORM=3 LBFGS OPT geo_ref="CARDIOACTIVE_PEPTIDE_(1V46)(Model_6).mop"0 PDBOUT SETUP PL MOZYME CHARGE=1 CARDIOACTIVE_PEPTIDE_(1V46)(Model_6) N( 1 PRO* 1) -0.60400181 +1 -1.19974993 +1 4.87522143 +1 -0.1848 C( 2 PRO* 1) -0.42483094 +1 -0.83752972 +1 6.34666271 +1 -0.1098 C( 3 PRO* 1) -0.05514435 +1 0.65701170 +1 6.38862020 +1 0.5187 O( 4 PRO* 1) -0.88974103 +1 1.48457113 +1 6.66440957 +1 -0.4345 C( 5 PRO 1) 0.62714861 +1 -1.79530563 +1 6.91894318 +1 -0.2966 C( 6 PRO 1) 1.15605704 +1 -2.62256991 +1 5.73613523 +1 -0.2860 C( 7 PRO 1) 0.06637677 +1 -2.54634292 +1 4.66668524 +1 -0.1403 H( 8 PRO* 1) -0.15550496 +1 -0.47335456 +1 4.24152644 +1 0.3502 H( 9 PRO* 1) -1.40707865 +1 -0.96492294 +1 6.87959197 +1 0.2008 H( 10 PRO 1) 1.44295388 +1 -1.26977114 +1 7.45091141 +1 0.1753 H( 11 PRO 1) 0.17805112 +1 -2.45408386 +1 7.69148932 +1 0.1800 H( 12 PRO 1) 2.12166959 +1 -2.23054975 +1 5.36510207 +1 0.1591 H( 13 PRO 1) 1.36465530 +1 -3.66970273 +1 6.03197559 +1 0.1812 H( 14 PRO 1) 0.45488786 +1 -2.60855427 +1 3.62510439 +1 0.1886 H( 15 PRO 1) -0.68427569 +1 -3.36047856 +1 4.77183781 +1 0.1789 H( 16 PRO* 1) -1.61015380 +1 -1.23132735 +1 4.59965506 +1 0.3227 N( 17 PHE* 2) 1.24528176 +1 0.98879086 +1 6.05607214 +1 -0.5621 C( 18 PHE* 2) 1.46092599 +1 2.27789576 +1 5.39416789 +1 0.0176 C( 19 PHE* 2) 0.98884898 +1 2.07917155 +1 3.93670001 +1 0.5621 O( 20 PHE* 2) 0.70317056 +1 0.96116023 +1 3.51887108 +1 -0.6515 C( 21 PHE 2) 2.93869098 +1 2.72675979 +1 5.42945004 +1 -0.3113 C( 22 PHE 2) 3.82873199 +1 1.74499845 +1 6.13113466 +1 -0.0118 C( 23 PHE 2) 4.57690111 +1 0.82491315 +1 5.39489889 +1 -0.1882 C( 24 PHE 2) 3.90818450 +1 1.75325156 +1 7.52573703 +1 -0.1500 C( 25 PHE 2) 5.40649973 +1 -0.08015716 +1 6.05366059 +1 -0.1428 C( 26 PHE 2) 4.73532468 +1 0.84418739 +1 8.18014390 +1 -0.1399 C( 27 PHE 2) 5.48622700 +1 -0.07189763 +1 7.44508685 +1 -0.1437 H( 28 PHE* 2) 1.92903697 +1 0.26933814 +1 5.83564337 +1 0.3241 H( 29 PHE* 2) 0.80968813 +1 3.05394359 +1 5.89606373 +1 0.2032 H( 30 PHE 2) 3.31773394 +1 2.91299026 +1 4.40005259 +1 0.1727 H( 31 PHE 2) 3.00879984 +1 3.71707812 +1 5.93612430 +1 0.1804 H( 32 PHE 2) 4.53176989 +1 0.82478030 +1 4.30742215 +1 0.1556 H( 33 PHE 2) 3.32351326 +1 2.47018579 +1 8.10174799 +1 0.1626 H( 34 PHE 2) 6.00624237 +1 -0.78512755 +1 5.47868880 +1 0.1582 H( 35 PHE 2) 4.80369240 +1 0.85730853 +1 9.26836168 +1 0.1622 H( 36 PHE 2) 6.14560603 +1 -0.77210608 +1 7.95838572 +1 0.1628 N( 37 CYS* 3) 0.85274923 +1 3.16673691 +1 3.12880699 +1 -0.5230 C( 38 CYS* 3) 0.24645227 +1 2.97514704 +1 1.81390192 +1 -0.0125 C( 39 CYS* 3) 1.34386747 +1 2.77564252 +1 0.74204481 +1 0.5465 O( 40 CYS* 3) 2.37164578 +1 3.40246822 +1 0.69023610 +1 -0.4688 C( 41 CYS 3) -0.58560895 +1 4.17563088 +1 1.38051259 +1 -0.4050 S( 42 CYS 3) -2.20003504 +1 4.34569025 +1 2.22678983 +1 0.0543 H( 43 CYS* 3) 1.15052087 +1 4.09769192 +1 3.38408945 +1 0.3352 H( 44 CYS* 3) -0.38847822 +1 2.03214155 +1 1.85802178 +1 0.2014 H( 45 CYS 3) -0.04239406 +1 5.13126263 +1 1.55015328 +1 0.1934 H( 46 CYS 3) -0.76854249 +1 4.14155856 +1 0.28515703 +1 0.1830 N( 47 ASN* 4) 1.00786199 +1 1.78093293 +1 -0.15748126 +1 -0.6200 C( 48 ASN* 4) 1.65111330 +1 1.65661986 +1 -1.46557024 +1 0.0497 C( 49 ASN* 4) 0.49395647 +1 1.47685147 +1 -2.47046369 +1 0.5572 O( 50 ASN* 4) -0.56862636 +1 0.97329362 +1 -2.10257187 +1 -0.6751 C( 51 ASN 4) 2.56314089 +1 0.41883557 +1 -1.50262690 +1 -0.4020 C( 52 ASN 4) 3.27276931 +1 0.31518581 +1 -2.83225905 +1 0.6078 O( 53 ASN 4) 3.31686619 +1 1.23463231 +1 -3.63109328 +1 -0.5773 N( 54 ASN 4) 3.89952366 +1 -0.87492568 +1 -3.10522463 +1 -0.6557 H( 55 ASN* 4) 0.10177964 +1 1.31887325 +1 -0.08960114 +1 0.3277 H( 56 ASN* 4) 2.26084806 +1 2.57956005 +1 -1.69576803 +1 0.2065 H( 57 ASN 4) 3.32014761 +1 0.50631143 +1 -0.68640312 +1 0.2040 H( 58 ASN 4) 1.99685856 +1 -0.50731730 +1 -1.27581269 +1 0.1880 H( 59 ASN 4) 3.76051271 +1 -1.69442649 +1 -2.55040855 +1 0.3133 H( 60 ASN 4) 4.38510246 +1 -0.99418586 +1 -3.97750056 +1 0.3243 N( 61 ALA* 5) 0.65463435 +1 1.95887137 +1 -3.72845935 +1 -0.5182 C( 62 ALA* 5) -0.43225930 +1 1.78655040 +1 -4.70485559 +1 0.0340 C( 63 ALA* 5) -0.94887800 +1 0.33171719 +1 -4.63664519 +1 0.5858 O( 64 ALA* 5) -0.27398528 +1 -0.59867913 +1 -5.04000330 +1 -0.5802 C( 65 ALA 5) 0.07557258 +1 2.03778021 +1 -6.11989665 +1 -0.4670 H( 66 ALA* 5) 1.59649501 +1 2.14537200 +1 -4.09644308 +1 0.3633 H( 67 ALA* 5) -1.25187816 +1 2.51303439 +1 -4.44606948 +1 0.1696 H( 68 ALA 5) -0.73465406 +1 1.91785465 +1 -6.85691996 +1 0.1790 H( 69 ALA 5) 0.47881164 +1 3.05190137 +1 -6.24014757 +1 0.1706 H( 70 ALA 5) 0.86576419 +1 1.32314504 +1 -6.40425271 +1 0.1829 N( 71 PHE* 6) -2.22130346 +1 0.17179158 +1 -4.13924814 +1 -0.5755 C( 72 PHE* 6) -2.97117126 +1 -1.07627630 +1 -4.25286402 +1 0.0314 C( 73 PHE* 6) -2.51542932 +1 -2.13667344 +1 -3.22378197 +1 0.5517 O( 74 PHE* 6) -3.31809650 +1 -2.65344933 +1 -2.46230134 +1 -0.5789 C( 75 PHE 6) -2.90988617 +1 -1.69570353 +1 -5.66471219 +1 -0.3077 C( 76 PHE 6) -3.24573302 +1 -0.68223217 +1 -6.71667633 +1 0.0112 C( 77 PHE 6) -4.53624170 +1 -0.15742627 +1 -6.81023520 +1 -0.1671 C( 78 PHE 6) -2.25773732 +1 -0.26326284 +1 -7.61016754 +1 -0.1756 C( 79 PHE 6) -4.83127258 +1 0.78825366 +1 -7.78941142 +1 -0.1360 C( 80 PHE 6) -2.55804242 +1 0.67882316 +1 -8.59108560 +1 -0.1463 C( 81 PHE 6) -3.84400752 +1 1.20831269 +1 -8.67951530 +1 -0.1526 H( 82 PHE* 6) -2.58424499 +1 0.84336979 +1 -3.46813680 +1 0.3355 H( 83 PHE* 6) -4.05062301 +1 -0.83125065 +1 -4.01502760 +1 0.1816 H( 84 PHE 6) -1.90473463 +1 -2.13316046 +1 -5.85518862 +1 0.1781 H( 85 PHE 6) -3.61649726 +1 -2.55438040 +1 -5.71797600 +1 0.1765 H( 86 PHE 6) -5.31438045 +1 -0.48966646 +1 -6.12630174 +1 0.1539 H( 87 PHE 6) -1.25122936 +1 -0.67661102 +1 -7.54164545 +1 0.1619 H( 88 PHE 6) -5.83855017 +1 1.19554150 +1 -7.86479949 +1 0.1535 H( 89 PHE 6) -1.79018743 +1 0.99342496 +1 -9.29589813 +1 0.1527 H( 90 PHE 6) -4.07953970 +1 1.94291351 +1 -9.44782600 +1 0.1563 N( 91 THR* 7) -1.19065782 +1 -2.47651144 +1 -3.21059829 +1 -0.5828 C( 92 THR* 7) -0.69801192 +1 -3.53823538 +1 -2.35089174 +1 -0.0686 C( 93 THR* 7) -0.30880471 +1 -3.07093197 +1 -0.94129086 +1 0.5747 O( 94 THR* 7) -0.20301633 +1 -3.88025401 +1 -0.03968655 +1 -0.5425 C( 95 THR 7) 0.52018616 +1 -4.28136800 +1 -3.00582035 +1 0.1809 O( 96 THR 7) 1.35904101 +1 -4.80896360 +1 -2.00655677 +1 -0.5699 C( 97 THR 7) 1.44311846 +1 -3.38452084 +1 -3.82463292 +1 -0.4782 H( 98 THR* 7) -0.53287676 +1 -2.02658097 +1 -3.85731815 +1 0.3608 H( 99 THR* 7) -1.53359519 +1 -4.29269896 +1 -2.19046560 +1 0.2074 H( 100 THR 7) 0.13802031 +1 -5.13379148 +1 -3.61739285 +1 0.1394 H( 101 THR 7) 0.85480867 +1 -5.22371596 +1 -1.26965478 +1 0.3469 H( 102 THR 7) 1.67518221 +1 -2.44759269 +1 -3.31027688 +1 0.1450 H( 103 THR 7) 2.40029371 +1 -3.90522496 +1 -3.99300743 +1 0.1794 H( 104 THR 7) 1.02966048 +1 -3.14619942 +1 -4.81387408 +1 0.1701 N( 105 GLY* 8) -0.03136137 +1 -1.73224966 +1 -0.70563948 +1 -0.5909 C( 106 GLY* 8) 0.18117889 +1 -1.31990657 +1 0.67685725 +1 -0.1611 C( 107 GLY* 8) -1.09638166 +1 -0.83644163 +1 1.36250389 +1 0.6139 O( 108 GLY* 8) -1.34457632 +1 -1.17087069 +1 2.51105984 +1 -0.6653 H( 109 GLY* 8) -0.29706508 +1 -1.00751085 +1 -1.36436410 +1 0.3353 H( 110 GLY* 8) 0.59009983 +1 -2.18472257 +1 1.26875855 +1 0.2055 H( 111 GLY* 8) 0.96561371 +1 -0.52586558 +1 0.73403841 +1 0.1839 N( 112 CYS* 9) -1.90766028 +1 0.04997768 +1 0.69076164 +1 -0.5709 C( 113 CYS* 9) -3.27260032 +1 0.27904098 +1 1.18943044 +1 0.0181 C( 114 CYS* 9) -4.26184314 +1 -0.49022156 +1 0.29791294 +1 0.6010 O( 115 CYS* 9) -5.28916064 +1 -0.99082926 +1 0.64946240 +1 -0.4352 C( 116 CYS 9) -3.64670708 +1 1.76076787 +1 1.16159009 +1 -0.3676 S( 117 CYS 9) -2.95826487 +1 2.57116286 +1 2.65709053 +1 0.0118 H( 118 CYS* 9) -1.78485917 +1 0.20154276 +1 -0.31607178 +1 0.3452 H( 119 CYS* 9) -3.37289157 +1 -0.15078567 +1 2.23360265 +1 0.2032 H( 120 CYS 9) -3.31002416 +1 2.24088740 +1 0.22322665 +1 0.1802 H( 121 CYS 9) -4.75289414 +1 1.88509660 +1 1.18024937 +1 0.1952 O( 122 CYS 9) -3.80674174 +1 -0.51503380 +1 -0.96883782 +1 -0.6160 H( 123 CYS 9) -4.12589423 +1 -1.29635015 +1 -1.52288572 +1 0.4102