SUMMARY OF PM6 CALCULATION, Site No: 13048 MOPAC2012 (Version: 12.112M) Sun Apr 29 09:39:28 2012 No. of days left = 358 Empirical Formula: C42 H57 N10 O12 S2 = 123 atoms CHARGE=1 XYZ PM6 PDBOUT geo_ref="CARDIOACTIVE_PEPTIDE_(1V46)(Model_7).mop"10 SETUP LBFGS OPT GNORM=2 PL MOZYME CARDIOACTIVE_PEPTIDE_(1V46)(Model_7) HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED FINAL H.O.F PLUS STRESS = -288.50270 KCAL/MOL = -1207.09531 KJ/MOL FINAL STRESS = 11.74974 KCAL/MOL = 49.16090 KJ/MOL HEAT OF FORMATION = -300.25244 KCAL/MOL = -1256.25621 KJ/MOL TOTAL DISTORTION = 10.28442 Angstroms AVERAGE DISTORTION = 0.08361 Angstroms per atom (all atoms) RMS DISTORTION = 0.09774 Angstroms per atom (all atoms) TOTAL ENERGY = -11556.76446 EV ELECTRONIC ENERGY = -167331.01103 EV CORE-CORE REPULSION = 155774.24657 EV GRADIENT NORM = 1.73566 DIPOLE = 31.12051 DEBYE NO. OF FILLED LEVELS = 179 CHARGE ON SYSTEM = 1 MOLECULAR WEIGHT = 958.092 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 90 H 36 20.75647 S 42 H 101 11.44598 O 115 H 68 10.18853 SCF CALCULATIONS = 7 COMPUTATION TIME = 10.475 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 7 CHARGE=1 XYZ PM6 PDBOUT geo_ref="CARDIOACTIVE_PEPTIDE_(1V46)(Model_7).mop"10 SETUP LBFGS OPT GNORM=2 PL MOZYME CARDIOACTIVE_PEPTIDE_(1V46)(Model_7) N( 1 PRO* 1) 0.78137843 +1 -2.77948782 +1 5.56849429 +1 -0.0331 C( 2 PRO* 1) 1.36204886 +1 -1.57102724 +1 6.31528746 +1 -0.1980 C( 3 PRO* 1) 0.78106246 +1 -0.32026355 +1 5.59883737 +1 0.5479 O( 4 PRO* 1) -0.24220299 +1 -0.46159731 +1 4.94658784 +1 -0.5167 C( 5 PRO 1) 2.88469861 +1 -1.69681957 +1 6.18615486 +1 -0.2737 C( 6 PRO 1) 3.09470986 +1 -2.45234042 +1 4.86812199 +1 -0.2663 C( 7 PRO 1) 1.93100481 +1 -3.44863964 +1 4.80934888 +1 -0.2076 H( 8 PRO* 1) 0.02810855 +1 -2.43338856 +1 4.89522497 +1 0.3008 H( 9 PRO* 1) 1.01314443 +1 -1.56579797 +1 7.37832745 +1 0.1978 H( 10 PRO 1) 3.41251460 +1 -0.71755047 +1 6.18067942 +1 0.1848 H( 11 PRO 1) 3.31345328 +1 -2.24346092 +1 7.04938939 +1 0.1716 H( 12 PRO 1) 3.07367372 +1 -1.75143094 +1 4.00343787 +1 0.1813 H( 13 PRO 1) 4.08082140 +1 -2.95259785 +1 4.82680924 +1 0.1797 H( 14 PRO 1) 1.61620857 +1 -3.68216375 +1 3.77073384 +1 0.1816 H( 15 PRO 1) 2.19922259 +1 -4.40912586 +1 5.30486272 +1 0.1814 H( 16 PRO* 1) 0.33453821 +1 -3.43713749 +1 6.23137327 +1 0.2562 N( 17 PHE* 2) 1.46135592 +1 0.83740264 +1 5.84769014 +1 -0.4255 C( 18 PHE* 2) 1.16774721 +1 2.09509517 +1 5.12310027 +1 -0.0368 C( 19 PHE* 2) 0.71022045 +1 1.76918509 +1 3.68146628 +1 0.5808 O( 20 PHE* 2) 1.04379272 +1 0.76233438 +1 3.07754512 +1 -0.5578 C( 21 PHE 2) 2.39544953 +1 3.03204921 +1 5.05567747 +1 -0.3362 C( 22 PHE 2) 3.55900889 +1 2.55896595 +1 5.88341746 +1 0.0326 C( 23 PHE 2) 4.50726015 +1 1.68512296 +1 5.32669684 +1 -0.2097 C( 24 PHE 2) 3.67069831 +1 2.94658564 +1 7.22695006 +1 -0.1954 C( 25 PHE 2) 5.56645820 +1 1.21723984 +1 6.10807041 +1 -0.1322 C( 26 PHE 2) 4.73368887 +1 2.47616286 +1 8.00222439 +1 -0.1122 C( 27 PHE 2) 5.68136123 +1 1.61161904 +1 7.44513373 +1 -0.1543 H( 28 PHE* 2) 2.34964692 +1 0.81376133 +1 6.36648969 +1 0.3004 H( 29 PHE* 2) 0.32740907 +1 2.59009626 +1 5.68731403 +1 0.1720 H( 30 PHE 2) 2.72790893 +1 3.16347149 +1 3.99661747 +1 0.1940 H( 31 PHE 2) 2.08349551 +1 4.04969130 +1 5.37600998 +1 0.1746 H( 32 PHE 2) 4.42756441 +1 1.39083898 +1 4.27919370 +1 0.1673 H( 33 PHE 2) 2.93753082 +1 3.62423500 +1 7.66441649 +1 0.1630 H( 34 PHE 2) 6.31753124 +1 0.56031939 +1 5.66850622 +1 0.1534 H( 35 PHE 2) 4.82856312 +1 2.79436002 +1 9.04192944 +1 0.1595 H( 36 PHE 2) 6.51941040 +1 1.26103390 +1 8.04839681 +1 0.1608 N( 37 CYS* 3) -0.11862297 +1 2.74549496 +1 3.16153964 +1 -0.4652 C( 38 CYS* 3) -0.64386721 +1 2.61316176 +1 1.79117071 +1 -0.0361 C( 39 CYS* 3) 0.52385686 +1 2.25134718 +1 0.85010538 +1 0.5620 O( 40 CYS* 3) 1.69816462 +1 2.43321130 +1 1.09005037 +1 -0.4980 C( 41 CYS 3) -1.26435438 +1 3.91670323 +1 1.31072257 +1 -0.3787 S( 42 CYS 3) -2.64200511 +1 4.44529172 +1 2.34765142 +1 -0.0153 H( 43 CYS* 3) -0.37879830 +1 3.58565528 +1 3.67321820 +1 0.2974 H( 44 CYS* 3) -1.38166052 +1 1.74970031 +1 1.80643503 +1 0.2048 H( 45 CYS 3) -0.51726459 +1 4.74269519 +1 1.29564051 +1 0.2014 H( 46 CYS 3) -1.61367210 +1 3.83519634 +1 0.25591003 +1 0.1895 N( 47 ASN* 4) 0.09550818 +1 1.59144704 +1 -0.31092917 +1 -0.5274 C( 48 ASN* 4) 1.13978036 +1 1.16242093 +1 -1.26222393 +1 -0.0142 C( 49 ASN* 4) 0.67524011 +1 1.57921094 +1 -2.66212591 +1 0.5083 O( 50 ASN* 4) -0.41315979 +1 2.12418320 +1 -2.82372036 +1 -0.5653 C( 51 ASN 4) 1.30051213 +1 -0.35665234 +1 -1.12321177 +1 -0.4610 C( 52 ASN 4) 2.75584692 +1 -0.75723215 +1 -1.19169694 +1 0.6173 O( 53 ASN 4) 3.59551711 +1 -0.12203720 +1 -1.80596523 +1 -0.5408 N( 54 ASN 4) 3.09745240 +1 -1.93876497 +1 -0.53696772 +1 -0.5992 H( 55 ASN* 4) -0.82456515 +1 1.77977039 +1 -0.73313393 +1 0.2962 H( 56 ASN* 4) 2.12662689 +1 1.67028188 +1 -1.02747073 +1 0.2113 H( 57 ASN 4) 0.84518116 +1 -0.66125268 +1 -0.14817529 +1 0.2110 H( 58 ASN 4) 0.71157507 +1 -0.90328113 +1 -1.89637195 +1 0.1912 H( 59 ASN 4) 2.44687633 +1 -2.49357820 +1 -0.01289936 +1 0.2623 H( 60 ASN 4) 4.04783195 +1 -2.27543450 +1 -0.57080611 +1 0.2841 N( 61 ALA* 5) 1.49351649 +1 1.19918591 +1 -3.69994156 +1 -0.4811 C( 62 ALA* 5) 1.11399035 +1 1.48409648 +1 -5.10672613 +1 0.0035 C( 63 ALA* 5) -0.32381370 +1 1.02009416 +1 -5.46773477 +1 0.5719 O( 64 ALA* 5) -0.87002311 +1 1.45880181 +1 -6.45102453 +1 -0.4694 C( 65 ALA 5) 2.09818840 +1 0.79258469 +1 -6.03942524 +1 -0.5041 H( 66 ALA* 5) 2.41745996 +1 0.78306085 +1 -3.52628912 +1 0.3120 H( 67 ALA* 5) 1.11836792 +1 2.60130533 +1 -5.26665267 +1 0.1790 H( 68 ALA 5) 3.10925132 +1 1.21140373 +1 -5.94418272 +1 0.1761 H( 69 ALA 5) 2.16170360 +1 -0.28927442 +1 -5.86442944 +1 0.1679 H( 70 ALA 5) 1.79521329 +1 0.92886804 +1 -7.09148591 +1 0.1937 N( 71 PHE* 6) -0.85420391 +1 -0.00819965 +1 -4.66014224 +1 -0.5333 C( 72 PHE* 6) -2.23279206 +1 -0.52748901 +1 -4.85262189 +1 -0.0184 C( 73 PHE* 6) -2.45548448 +1 -1.80940716 +1 -4.01981184 +1 0.5453 O( 74 PHE* 6) -3.52157509 +1 -2.38052571 +1 -3.96549295 +1 -0.4798 C( 75 PHE 6) -2.48016561 +1 -0.85838650 +1 -6.33355656 +1 -0.3106 C( 76 PHE 6) -3.31410250 +1 0.19383240 +1 -7.01395215 +1 0.0906 C( 77 PHE 6) -4.41854800 +1 0.75656433 +1 -6.35742381 +1 -0.2199 C( 78 PHE 6) -2.99220201 +1 0.60059113 +1 -8.31639013 +1 -0.1843 C( 79 PHE 6) -5.19419875 +1 1.72289453 +1 -6.99902290 +1 -0.1045 C( 80 PHE 6) -3.77971236 +1 1.56005069 +1 -8.95702487 +1 -0.1034 C( 81 PHE 6) -4.88058628 +1 2.12119289 +1 -8.30189734 +1 -0.1729 H( 82 PHE* 6) -0.59189425 +1 0.00175015 +1 -3.67308724 +1 0.2548 H( 83 PHE* 6) -2.98587269 +1 0.22731932 +1 -4.47437095 +1 0.1755 H( 84 PHE 6) -1.50472790 +1 -0.98095767 +1 -6.85621923 +1 0.1714 H( 85 PHE 6) -2.99240239 +1 -1.84012937 +1 -6.43296069 +1 0.1738 H( 86 PHE 6) -4.67095991 +1 0.44338127 +1 -5.34523804 +1 0.1460 H( 87 PHE 6) -2.11920398 +1 0.18917803 +1 -8.81852729 +1 0.1511 H( 88 PHE 6) -6.04393140 +1 2.16285164 +1 -6.48085171 +1 0.1409 H( 89 PHE 6) -3.52992394 +1 1.87396612 +1 -9.96905159 +1 0.1426 H( 90 PHE 6) -5.49116319 +1 2.86766459 +1 -8.80377638 +1 0.1489 N( 91 THR* 7) -1.34523537 +1 -2.27042436 +1 -3.29910050 +1 -0.5265 C( 92 THR* 7) -1.35127994 +1 -3.51223064 +1 -2.52088895 +1 -0.1020 C( 93 THR* 7) -1.72489395 +1 -3.17297261 +1 -1.05885829 +1 0.5653 O( 94 THR* 7) -2.80762044 +1 -3.39866536 +1 -0.58836582 +1 -0.4263 C( 95 THR 7) 0.02031791 +1 -4.23039145 +1 -2.67153332 +1 0.2000 O( 96 THR 7) 0.22920680 +1 -4.93477610 +1 -1.42974436 +1 -0.5934 C( 97 THR 7) 1.20271818 +1 -3.27951135 +1 -2.81569117 +1 -0.5540 H( 98 THR* 7) -0.45346835 +1 -1.77716856 +1 -3.33581147 +1 0.2752 H( 99 THR* 7) -2.18657655 +1 -4.18075297 +1 -2.89523686 +1 0.2109 H( 100 THR 7) -0.01818128 +1 -4.94646528 +1 -3.51772950 +1 0.1290 H( 101 THR 7) 0.39071445 +1 -5.88474310 +1 -1.59165406 +1 0.3316 H( 102 THR 7) 2.16102843 +1 -3.80858310 +1 -2.80421664 +1 0.1850 H( 103 THR 7) 1.17005152 +1 -2.69893337 +1 -3.74931359 +1 0.1798 H( 104 THR 7) 1.22049316 +1 -2.57671046 +1 -1.97416643 +1 0.1600 N( 105 GLY* 8) -0.71445202 +1 -2.44232725 +1 -0.35878641 +1 -0.5258 C( 106 GLY* 8) -0.93256383 +1 -2.03749175 +1 1.04872036 +1 -0.2619 C( 107 GLY* 8) -2.34235640 +1 -1.47784661 +1 1.29377416 +1 0.6201 O( 108 GLY* 8) -3.16495921 +1 -2.05786381 +1 1.95988688 +1 -0.4661 H( 109 GLY* 8) 0.23624146 +1 -2.81357593 +1 -0.50439760 +1 0.2646 H( 110 GLY* 8) -0.80221891 +1 -2.89169744 +1 1.74882916 +1 0.1536 H( 111 GLY* 8) -0.16622264 +1 -1.25845392 +1 1.30169140 +1 0.1754 N( 112 CYS* 9) -2.53142066 +1 -0.15670137 +1 0.83075078 +1 -0.5346 C( 113 CYS* 9) -3.85949824 +1 0.49019502 +1 0.94834214 +1 0.0248 C( 114 CYS* 9) -4.80472373 +1 -0.11026659 +1 -0.11228608 +1 0.5472 O( 115 CYS* 9) -5.17347578 +1 -1.24695466 +1 -0.20319446 +1 -0.4135 C( 116 CYS 9) -3.74366120 +1 2.00779093 +1 0.81107345 +1 -0.3582 S( 117 CYS 9) -3.81596595 +1 2.74347703 +1 2.46779137 +1 -0.0205 H( 118 CYS* 9) -1.90618126 +1 0.21179845 +1 0.11716888 +1 0.2752 H( 119 CYS* 9) -4.29636185 +1 0.18149170 +1 1.95341366 +1 0.2064 H( 120 CYS 9) -2.82757081 +1 2.29591330 +1 0.25831684 +1 0.1669 H( 121 CYS 9) -4.56823357 +1 2.42465806 +1 0.18448035 +1 0.2191 O( 122 CYS 9) -5.23871561 +1 0.83441780 +1 -1.02021130 +1 -0.5479 H( 123 CYS 9) -5.85762546 +1 0.43521758 +1 -1.70100310 +1 0.3557