SUMMARY OF PM6 CALCULATION, Site No: 13048 MOPAC2012 (Version: 12.112M) Sat Apr 28 13:28:56 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)(9-peptide) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -216.15271 KCAL/MOL = -904.38294 KJ/MOL TOTAL ENERGY = -11553.11233 EV ELECTRONIC ENERGY = -168938.35728 EV CORE-CORE REPULSION = 157385.24495 EV GRADIENT NORM = 1.50735 WARNING -- GEOMETRY IS NOT AT A STATIONARY POINT For more information, see: HTTP://OpenMOPAC.net/Manual/Warning_geometry.html DIPOLE = 32.83168 DEBYE NO. OF FILLED LEVELS = 179 CHARGE ON SYSTEM = 1 MOLECULAR WEIGHT = 958.092 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 90 H 36 20.84299 S 42 H 101 11.05872 H 16 H 68 10.21084 SCF CALCULATIONS = 36 COMPUTATION TIME = 48.786 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 1 CHARGE=1 SETUP LET NOOPT OPT-H PM6 LET GNORM=2 PDBOUT PL MOZYME NOOPT OPT-H CARDIOACTIVE_PEPTIDE_(1V46)(9-peptide) N( 1 PRO* 1) 0.00000000 +0 0.00000000 +0 0.00000000 +0 0.0610 C( 2 PRO* 1) 1.44726400 +0 0.00000000 +0 0.00000000 +0 -0.2509 C( 3 PRO* 1) 1.95813800 +0 1.43275700 +0 0.00000000 +0 0.5325 O( 4 PRO* 1) 1.26698600 +0 2.34157200 +0 0.45739700 +0 -0.5429 C( 5 PRO 1) 1.83770500 +0 -0.72047000 +0 -1.28864700 +0 -0.2753 C( 6 PRO 1) 0.67651800 +0 -0.39214700 +0 -2.22585200 +0 -0.2540 C( 7 PRO 1) -0.52609200 +0 -0.40585600 +0 -1.28558100 +0 -0.2824 H( 8 PRO* 1) -0.34017396 +1 0.99405327 +1 0.25555710 +1 0.2916 H( 9 PRO* 1) 1.87173109 +1 -0.52386638 +1 0.90875603 +1 0.2104 H( 10 PRO 1) 2.81649052 +1 -0.42562763 +1 -1.72335659 +1 0.1902 H( 11 PRO 1) 1.93842118 +1 -1.81569330 +1 -1.12854593 +1 0.1702 H( 12 PRO 1) 0.81593736 +1 0.59889715 +1 -2.71303980 +1 0.1839 H( 13 PRO 1) 0.57920224 +1 -1.12122536 +1 -3.05408436 +1 0.1776 H( 14 PRO 1) -1.34201549 +1 0.27045772 +1 -1.64694475 +1 0.1944 H( 15 PRO 1) -0.99230683 +1 -1.42565668 +1 -1.25476476 +1 0.1948 H( 16 PRO* 1) -0.37175974 +1 -0.61058311 +1 0.76971176 +1 0.2509 N( 17 PHE* 2) 3.17406100 +0 1.63550300 +0 -0.51251800 +0 -0.3895 C( 18 PHE* 2) 3.76974900 +0 2.95516100 +0 -0.56695300 +0 -0.0443 C( 19 PHE* 2) 2.72719200 +0 3.97504700 +0 -1.00260200 +0 0.5802 O( 20 PHE* 2) 1.75215800 +0 3.62567100 +0 -1.66389700 +0 -0.5853 C( 21 PHE 2) 4.94980000 +0 2.94014900 +0 -1.53413600 +0 -0.3400 C( 22 PHE 2) 5.33533000 +0 1.55408300 +0 -1.99385300 +0 0.0393 C( 23 PHE 2) 4.56923200 +0 0.90038000 +0 -2.96615900 +0 -0.2222 C( 24 PHE 2) 6.45713200 +0 0.92111300 +0 -1.44424900 +0 -0.1955 C( 25 PHE 2) 4.92514400 +0 -0.38485200 +0 -3.39083300 +0 -0.1344 C( 26 PHE 2) 6.81222700 +0 -0.36469500 +0 -1.86892200 +0 -0.1055 C( 27 PHE 2) 6.04694600 +0 -1.01782100 +0 -2.84122900 +0 -0.1552 H( 28 PHE* 2) 3.76559856 +1 0.83572588 +1 -0.79190497 +1 0.3018 H( 29 PHE* 2) 4.14218237 +1 3.21563963 +1 0.47406327 +1 0.1672 H( 30 PHE 2) 4.72325301 +1 3.55793458 +1 -2.44206365 +1 0.1989 H( 31 PHE 2) 5.82319913 +1 3.45191442 +1 -1.07439640 +1 0.1724 H( 32 PHE 2) 3.72321545 +1 1.41448228 +1 -3.42768609 +1 0.1713 H( 33 PHE 2) 7.06972277 +1 1.42930419 +1 -0.69909909 +1 0.1636 H( 34 PHE 2) 4.34915585 +1 -0.88067713 +1 -4.17120926 +1 0.1516 H( 35 PHE 2) 7.69565589 +1 -0.85076817 +1 -1.45134830 +1 0.1601 H( 36 PHE 2) 6.33545724 +1 -2.01220092 +1 -3.18389749 +1 0.1612 N( 37 CYS* 3) 2.93471200 +0 5.23921000 +0 -0.62742600 +0 -0.4216 C( 38 CYS* 3) 2.01569200 +0 6.30258700 +0 -0.98024400 +0 -0.0553 C( 39 CYS* 3) 1.59506200 +0 6.15821400 +0 -2.43613100 +0 0.5512 O( 40 CYS* 3) 2.29700400 +0 5.53399300 +0 -3.22841900 +0 -0.5198 C( 41 CYS 3) 2.68519200 +0 7.65289500 +0 -0.74065100 +0 -0.3712 S( 42 CYS 3) 3.30981000 +0 7.87590400 +0 0.94283100 +0 -0.0152 H( 43 CYS* 3) 3.76973340 +1 5.51851876 +1 -0.09601331 +1 0.2962 H( 44 CYS* 3) 1.10446813 +1 6.15982889 +1 -0.31712349 +1 0.1977 H( 45 CYS 3) 3.56436642 +1 7.79188517 +1 -1.41905856 +1 0.2048 H( 46 CYS 3) 2.00937609 +1 8.49665063 +1 -1.00994494 +1 0.1899 N( 47 ASN* 4) 0.44592100 +0 6.73972500 +0 -2.78720600 +0 -0.4738 C( 48 ASN* 4) -0.05895700 +0 6.67298100 +0 -4.14347400 +0 -0.0281 C( 49 ASN* 4) -0.54955100 +0 8.04501500 +0 -4.58293400 +0 0.4940 O( 50 ASN* 4) -0.48480200 +0 9.00515000 +0 -3.81874500 +0 -0.5640 C( 51 ASN 4) -1.18705400 +0 5.64765000 +0 -4.21516100 +0 -0.4878 C( 52 ASN 4) -1.00358600 +0 4.71927000 +0 -5.40703100 +0 0.6018 O( 53 ASN 4) -0.37057700 +0 5.09033200 +0 -6.39271900 +0 -0.5541 N( 54 ASN 4) -1.55683700 +0 3.50763900 +0 -5.31435900 +0 -0.5556 H( 55 ASN* 4) 0.04601675 +1 7.52155563 +1 -2.23394564 +1 0.2889 H( 56 ASN* 4) 0.79150087 +1 6.34704393 +1 -4.84545374 +1 0.2261 H( 57 ASN 4) -1.09690683 +1 5.03417087 +1 -3.28087748 +1 0.2067 H( 58 ASN 4) -2.17082881 +1 6.15235515 +1 -4.19925551 +1 0.2000 H( 59 ASN 4) -2.04353153 +1 3.14807228 +1 -4.50937028 +1 0.2661 H( 60 ASN 4) -1.46538130 +1 2.84656321 +1 -6.08441674 +1 0.2862 N( 61 ALA* 5) -1.04332900 +0 8.13410300 +0 -5.82010900 +0 -0.4516 C( 62 ALA* 5) -1.54099800 +0 9.38446200 +0 -6.35632300 +0 -0.0208 C( 63 ALA* 5) -2.55535700 +0 9.98986100 +0 -5.39651100 +0 0.5602 O( 64 ALA* 5) -2.83303500 +0 11.18524900 +0 -5.45499800 +0 -0.5092 C( 65 ALA 5) -2.17286300 +0 9.13525600 +0 -7.72276700 +0 -0.4989 H( 66 ALA* 5) -0.95054802 +1 7.34259451 +1 -6.48558768 +1 0.3092 H( 67 ALA* 5) -0.69776914 +1 10.13870664 +1 -6.45661586 +1 0.1895 H( 68 ALA 5) -1.42743479 +1 8.83383909 +1 -8.47180177 +1 0.1754 H( 69 ALA 5) -2.96136180 +1 8.37505276 +1 -7.70165987 +1 0.1623 H( 70 ALA 5) -2.63489337 +1 10.06346381 +1 -8.10424425 +1 0.1944 N( 71 PHE* 6) -3.10889100 +0 9.15973900 +0 -4.50903700 +0 -0.4883 C( 72 PHE* 6) -4.08679400 +0 9.61649300 +0 -3.54287400 +0 -0.0384 C( 73 PHE* 6) -4.78417000 +0 8.42158800 +0 -2.90764300 +0 0.5158 O( 74 PHE* 6) -5.56324800 +0 8.57961000 +0 -1.97088400 +0 -0.4984 C( 75 PHE 6) -5.09692300 +0 10.52641000 +0 -4.23611400 +0 -0.3056 C( 76 PHE 6) -4.96372200 +0 11.98067500 +0 -3.84909900 +0 0.0766 C( 77 PHE 6) -4.97086800 +0 12.34926800 +0 -2.49866300 +0 -0.2149 C( 78 PHE 6) -4.82994500 +0 12.95954000 +0 -4.84051000 +0 -0.1638 C( 79 PHE 6) -4.84505300 +0 13.69615000 +0 -2.13963600 +0 -0.1150 C( 80 PHE 6) -4.70412900 +0 14.30642300 +0 -4.48148500 +0 -0.1179 C( 81 PHE 6) -4.71127600 +0 14.67501500 +0 -3.13104600 +0 -0.1667 H( 82 PHE* 6) -2.63284559 +1 8.30922817 +1 -4.20292027 +1 0.2650 H( 83 PHE* 6) -3.57956302 +1 10.18843138 +1 -2.69951495 +1 0.1931 H( 84 PHE 6) -5.06673955 +1 10.41780572 +1 -5.34068471 +1 0.1674 H( 85 PHE 6) -6.13683317 +1 10.21608123 +1 -3.96245448 +1 0.1659 H( 86 PHE 6) -5.09497736 +1 11.59469309 +1 -1.72344202 +1 0.1548 H( 87 PHE 6) -4.78470368 +1 12.67315077 +1 -5.89040020 +1 0.1551 H( 88 PHE 6) -4.85245254 +1 13.98106521 +1 -1.08991140 +1 0.1418 H( 89 PHE 6) -4.59336737 +1 15.06513208 +1 -5.25311692 +1 0.1429 H( 90 PHE 6) -4.61099336 +1 15.72182568 +1 -2.85232398 +1 0.1470 N( 91 THR* 7) -4.50114800 +0 7.22220600 +0 -3.42136800 +0 -0.4808 C( 92 THR* 7) -5.10096600 +0 6.01055300 +0 -2.90076300 +0 -0.1684 C( 93 THR* 7) -4.22529600 +0 5.42950800 +0 -1.80071600 +0 0.5457 O( 94 THR* 7) -4.59518300 +0 5.45198200 +0 -0.62868800 +0 -0.4569 C( 95 THR 7) -5.28095800 +0 5.00563800 +0 -4.03506400 +0 0.1918 O( 96 THR 7) -5.28227700 +0 3.69727800 +0 -3.50846700 +0 -0.5796 C( 97 THR 7) -4.13477500 +0 5.15121000 +0 -5.03157100 +0 -0.5617 H( 98 THR* 7) -4.17461514 +1 7.17155388 +1 -4.40266427 +1 0.2846 H( 99 THR* 7) -6.09771224 +1 6.25636380 +1 -2.39813269 +1 0.2216 H( 100 THR 7) -6.26063551 +1 5.17494380 +1 -4.55579096 +1 0.1322 H( 101 THR 7) -6.11662669 +1 3.50635441 +1 -3.02113413 +1 0.3431 H( 102 THR 7) -4.19264787 +1 6.07794102 +1 -5.62437230 +1 0.1795 H( 103 THR 7) -3.18231342 +1 5.06914435 +1 -4.53512011 +1 0.1709 H( 104 THR 7) -4.18910440 +1 4.34132887 +1 -5.78347149 +1 0.1954 N( 105 GLY* 8) -3.05730200 +0 4.90636300 +0 -2.18088700 +0 -0.4668 C( 106 GLY* 8) -2.13634800 +0 4.32363800 +0 -1.22547600 +0 -0.2776 C( 107 GLY* 8) -2.06266600 +0 5.18265800 +0 0.02801100 +0 0.5831 O( 108 GLY* 8) -2.74552600 +0 4.90988400 +0 1.01380000 +0 -0.4620 H( 109 GLY* 8) -3.03688093 +1 4.40748531 +1 -3.08731190 +1 0.2712 H( 110 GLY* 8) -2.45548280 +1 3.30296466 +1 -0.89246772 +1 0.1641 H( 111 GLY* 8) -1.12396380 +1 4.20733133 +1 -1.69913480 +1 0.1760 N( 112 CYS* 9) -1.23034500 +0 6.22631700 +0 -0.01189900 +0 -0.4801 C( 113 CYS* 9) -1.06982100 +0 7.12015100 +0 1.11733300 +0 0.0250 C( 114 CYS* 9) -2.31287900 +0 7.98526500 +0 1.26959300 +0 0.5306 O( 115 CYS* 9) -3.41493800 +0 7.46719200 +0 1.43377900 +0 -0.3794 C( 116 CYS 9) 0.16980800 +0 7.98594600 +0 0.90657300 +0 -0.3954 S( 117 CYS 9) 1.53649000 +0 7.59896100 +0 2.02753400 +0 -0.0143 H( 118 CYS* 9) -0.97624238 +1 6.62435194 +1 -0.92466320 +1 0.2716 H( 119 CYS* 9) -1.00575120 +1 6.50745282 +1 2.07718317 +1 0.2147 H( 120 CYS 9) 0.45599713 +1 8.07097454 +1 -0.15537520 +1 0.1712 H( 121 CYS 9) -0.10059425 +1 9.06215286 +1 1.14310291 +1 0.2311 O( 122 CYS 9) -2.19182200 +0 9.47951200 +0 1.21889900 +0 -0.5614 H( 123 CYS 9) -3.10124053 +1 9.85532021 +1 1.36389754 +1 0.3435