SUMMARY OF PM6 CALCULATION, Site No: 9705 MOPAC2012 (Version: 12.132M) Wed May 16 05:20:47 2012 No. of days left = 96 Empirical Formula: C42 H57 N10 O12 S2 = 123 atoms CHARGE=1 OPT PM6 PDBOUT geo_ref="CARDIOACTIVE_PEPTIDE_(1V46)(Model_2).mop"0 SETUP PL MOZYME CARDIOACTIVE_PEPTIDE_(1V46)(Model_2) HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED FINAL H.O.F PLUS STRESS = -392.26704 KCAL/MOL = -1641.24530 KJ/MOL FINAL STRESS = 0.00000 KCAL/MOL = 0.00000 KJ/MOL HEAT OF FORMATION = -392.26704 KCAL/MOL = -1641.24530 KJ/MOL TOTAL DISTORTION = 228.16274 Angstroms AVERAGE DISTORTION = 1.85498 Angstroms per atom (all atoms) RMS DISTORTION = 2.08285 Angstroms per atom (all atoms) TOTAL ENERGY = -11560.75245 EV ELECTRONIC ENERGY = -169645.38509 EV CORE-CORE REPULSION = 158084.63264 EV GRADIENT NORM = 0.92507 DIPOLE = 10.94160 DEBYE NO. OF FILLED LEVELS = 179 CHARGE ON SYSTEM = 1 MOLECULAR WEIGHT = 958.092 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 90 H 35 20.70648 O 115 H 60 12.02870 O 96 H 45 11.57841 SCF CALCULATIONS = 718 COMPUTATION TIME = 15 MINUTES AND 34.585 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 2 CHARGE=1 OPT PM6 PDBOUT geo_ref="CARDIOACTIVE_PEPTIDE_(1V46)(Model_2).mop"0 SETUP PL MOZYME CARDIOACTIVE_PEPTIDE_(1V46)(Model_2) N( 1 PRO* 1) -1.23490160 +1 -2.21077538 +1 4.62208882 +1 -0.0471 C( 2 PRO* 1) 0.15584312 +1 -1.79486035 +1 5.11950227 +1 -0.1790 C( 3 PRO* 1) 0.15400333 +1 -0.25839622 +1 5.25283681 +1 0.5435 O( 4 PRO* 1) -0.90307791 +1 0.31920080 +1 5.44148722 +1 -0.5121 C( 5 PRO 1) 1.12368697 +1 -2.38004111 +1 4.08108646 +1 -0.2733 C( 6 PRO 1) 0.45071482 +1 -3.67322343 +1 3.59955659 +1 -0.2654 C( 7 PRO 1) -1.05768747 +1 -3.42484261 +1 3.70700525 +1 -0.2036 H( 8 PRO* 1) -1.67034054 +1 -1.40117054 +1 4.05898283 +1 0.3239 H( 9 PRO* 1) 0.34459076 +1 -2.24446266 +1 6.13144322 +1 0.1933 H( 10 PRO 1) 1.26646987 +1 -1.68080403 +1 3.22387306 +1 0.1719 H( 11 PRO 1) 2.12430867 +1 -2.57382445 +1 4.50880956 +1 0.1686 H( 12 PRO 1) 0.72621369 +1 -3.90538104 +1 2.54383802 +1 0.1980 H( 13 PRO 1) 0.76599874 +1 -4.54700309 +1 4.19904802 +1 0.1571 H( 14 PRO 1) -1.48532281 +1 -3.17594903 +1 2.69299687 +1 0.2253 H( 15 PRO 1) -1.61110902 +1 -4.29917093 +1 4.10066626 +1 0.1691 H( 16 PRO* 1) -1.86895823 +1 -2.40424089 +1 5.41535512 +1 0.2511 N( 17 PHE* 2) 1.38364731 +1 0.37897548 +1 5.21692781 +1 -0.4313 C( 18 PHE* 2) 1.41303052 +1 1.84267764 +1 4.97928234 +1 -0.0202 C( 19 PHE* 2) 1.06438573 +1 2.06939102 +1 3.48399844 +1 0.5469 O( 20 PHE* 2) 1.03726329 +1 1.13600309 +1 2.68257996 +1 -0.6197 C( 21 PHE 2) 2.77576329 +1 2.47551002 +1 5.33362466 +1 -0.3306 C( 22 PHE 2) 3.79094531 +1 1.50076331 +1 5.87122708 +1 0.0477 C( 23 PHE 2) 4.68914334 +1 0.86926646 +1 4.99734733 +1 -0.2183 C( 24 PHE 2) 3.83874719 +1 1.21914592 +1 7.24437303 +1 -0.1834 C( 25 PHE 2) 5.62611798 +1 -0.03911417 +1 5.49739560 +1 -0.1155 C( 26 PHE 2) 4.77831143 +1 0.30979774 +1 7.73761242 +1 -0.1111 C( 27 PHE 2) 5.67011506 +1 -0.32310542 +1 6.86592912 +1 -0.1558 H( 28 PHE* 2) 2.23622325 +1 -0.12657294 +1 4.96090555 +1 0.2940 H( 29 PHE* 2) 0.59825374 +1 2.30802750 +1 5.61164819 +1 0.1913 H( 30 PHE 2) 3.20457925 +1 3.00072983 +1 4.45097011 +1 0.1729 H( 31 PHE 2) 2.60908479 +1 3.28291636 +1 6.08246823 +1 0.1753 H( 32 PHE 2) 4.67319414 +1 1.09857837 +1 3.93366661 +1 0.1542 H( 33 PHE 2) 3.14893432 +1 1.71003439 +1 7.93007023 +1 0.1597 H( 34 PHE 2) 6.33192627 +1 -0.52018875 +1 4.82028472 +1 0.1503 H( 35 PHE 2) 4.81985094 +1 0.09880821 +1 8.80714959 +1 0.1558 H( 36 PHE 2) 6.40572510 +1 -1.02753492 +1 7.25488341 +1 0.1588 N( 37 CYS* 3) 0.79908367 +1 3.36846654 +1 3.08667042 +1 -0.4501 C( 38 CYS* 3) 0.18474810 +1 3.61851755 +1 1.76247279 +1 -0.0341 C( 39 CYS* 3) 1.26407650 +1 3.69199218 +1 0.64347325 +1 0.5525 O( 40 CYS* 3) 1.59239955 +1 4.72428501 +1 0.10101732 +1 -0.4877 C( 41 CYS 3) -0.61323496 +1 4.91362177 +1 1.73670466 +1 -0.3755 S( 42 CYS 3) -2.02148812 +1 4.92439776 +1 2.86445135 +1 -0.0033 H( 43 CYS* 3) 0.77065746 +1 4.14136740 +1 3.75324269 +1 0.2946 H( 44 CYS* 3) -0.49416294 +1 2.74437247 +1 1.50657076 +1 0.1926 H( 45 CYS 3) 0.01704378 +1 5.79760598 +1 1.99715524 +1 0.2043 H( 46 CYS 3) -0.95683717 +1 5.12981723 +1 0.69928472 +1 0.1973 N( 47 ASN* 4) 1.80227165 +1 2.44584813 +1 0.25795104 +1 -0.5074 C( 48 ASN* 4) 2.17339947 +1 2.26551468 +1 -1.16226682 +1 0.0103 C( 49 ASN* 4) 0.88896327 +1 1.82026627 +1 -1.91843317 +1 0.5358 O( 50 ASN* 4) -0.10677059 +1 1.43416221 +1 -1.29782275 +1 -0.6587 C( 51 ASN 4) 3.30121247 +1 1.23127778 +1 -1.28841860 +1 -0.4509 C( 52 ASN 4) 4.10639426 +1 1.44473614 +1 -2.55715447 +1 0.6200 O( 53 ASN 4) 3.63795927 +1 1.92581327 +1 -3.58356625 +1 -0.5758 N( 54 ASN 4) 5.42910927 +1 1.04069846 +1 -2.53445260 +1 -0.5590 H( 55 ASN* 4) 1.44207404 +1 1.59134163 +1 0.72562547 +1 0.2940 H( 56 ASN* 4) 2.51973033 +1 3.26402107 +1 -1.57559415 +1 0.2045 H( 57 ASN 4) 3.94965356 +1 1.29677316 +1 -0.38432851 +1 0.2006 H( 58 ASN 4) 2.89963555 +1 0.19362198 +1 -1.28476520 +1 0.1970 H( 59 ASN 4) 5.89660822 +1 0.68915491 +1 -1.71821844 +1 0.2726 H( 60 ASN 4) 6.00309892 +1 1.16830301 +1 -3.36053492 +1 0.2899 N( 61 ALA* 5) 0.89618840 +1 1.97213986 +1 -3.28198538 +1 -0.4476 C( 62 ALA* 5) -0.31904513 +1 1.73541080 +1 -4.09302779 +1 0.0169 C( 63 ALA* 5) -0.77345330 +1 0.25669708 +1 -3.99707936 +1 0.5630 O( 64 ALA* 5) -0.00640595 +1 -0.68754987 +1 -3.88136855 +1 -0.5712 C( 65 ALA 5) -0.04932308 +1 2.05224139 +1 -5.55929595 +1 -0.5138 H( 66 ALA* 5) 1.79406628 +1 2.10529236 +1 -3.79939448 +1 0.3363 H( 67 ALA* 5) -1.12862092 +1 2.40896356 +1 -3.68776660 +1 0.1624 H( 68 ALA 5) -0.93879004 +1 1.88759801 +1 -6.18480046 +1 0.1814 H( 69 ALA 5) 0.24911897 +1 3.10226891 +1 -5.70098798 +1 0.1866 H( 70 ALA 5) 0.75726142 +1 1.43189569 +1 -5.98157730 +1 0.1870 N( 71 PHE* 6) -2.15956626 +1 0.09570077 +1 -4.01225584 +1 -0.4913 C( 72 PHE* 6) -2.83507619 +1 -1.21184355 +1 -4.17246365 +1 -0.0128 C( 73 PHE* 6) -2.65551816 +1 -2.05438045 +1 -2.88689831 +1 0.5557 O( 74 PHE* 6) -3.59057074 +1 -2.19590704 +1 -2.10736225 +1 -0.5713 C( 75 PHE 6) -2.40189630 +1 -1.96869094 +1 -5.43952286 +1 -0.3455 C( 76 PHE 6) -2.87854493 +1 -1.25629254 +1 -6.67769023 +1 0.0578 C( 77 PHE 6) -4.24931540 +1 -1.20921691 +1 -6.97619615 +1 -0.2108 C( 78 PHE 6) -1.95795593 +1 -0.63665368 +1 -7.53429538 +1 -0.2119 C( 79 PHE 6) -4.69303490 +1 -0.53669337 +1 -8.11691663 +1 -0.1014 C( 80 PHE 6) -2.40835485 +1 0.02817694 +1 -8.67923366 +1 -0.1093 C( 81 PHE 6) -3.77439400 +1 0.08521320 +1 -8.96927058 +1 -0.1622 H( 82 PHE* 6) -2.75920092 +1 0.89777771 +1 -4.21644109 +1 0.2852 H( 83 PHE* 6) -3.94647697 +1 -1.00204396 +1 -4.23970348 +1 0.1786 H( 84 PHE 6) -1.29750191 +1 -2.09954120 +1 -5.45959575 +1 0.1775 H( 85 PHE 6) -2.81395023 +1 -3.00222653 +1 -5.42073130 +1 0.1777 H( 86 PHE 6) -4.97092176 +1 -1.70733835 +1 -6.33047722 +1 0.1555 H( 87 PHE 6) -0.89135970 +1 -0.68632827 +1 -7.32309858 +1 0.1537 H( 88 PHE 6) -5.75861203 +1 -0.50228119 +1 -8.34677499 +1 0.1521 H( 89 PHE 6) -1.69086732 +1 0.49741276 +1 -9.35225000 +1 0.1479 H( 90 PHE 6) -4.12310692 +1 0.60446594 +1 -9.86170005 +1 0.1570 N( 91 THR* 7) -1.42759780 +1 -2.66211531 +1 -2.67706206 +1 -0.4735 C( 92 THR* 7) -1.19782544 +1 -3.50448455 +1 -1.49726605 +1 -0.1501 C( 93 THR* 7) -0.66822922 +1 -2.76731531 +1 -0.25781985 +1 0.5763 O( 94 THR* 7) -0.45562862 +1 -3.39913677 +1 0.77967942 +1 -0.6289 C( 95 THR 7) -0.24815730 +1 -4.69612639 +1 -1.86014712 +1 0.2352 O( 96 THR 7) -0.41010337 +1 -5.69731878 +1 -0.86595398 +1 -0.5474 C( 97 THR 7) 1.20887232 +1 -4.27885904 +1 -1.99195129 +1 -0.5712 H( 98 THR* 7) -0.60622229 +1 -2.41280829 +1 -3.25575083 +1 0.3190 H( 99 THR* 7) -2.19290069 +1 -3.95411545 +1 -1.16837304 +1 0.2206 H( 100 THR 7) -0.62045724 +1 -5.20717916 +1 -2.78233958 +1 0.1539 H( 101 THR 7) -0.16623955 +1 -5.35459658 +1 0.03318419 +1 0.3302 H( 102 THR 7) 1.61316764 +1 -3.85448593 +1 -1.06614359 +1 0.1689 H( 103 THR 7) 1.83176738 +1 -5.15616595 +1 -2.22850134 +1 0.1887 H( 104 THR 7) 1.36595395 +1 -3.54893092 +1 -2.79442056 +1 0.1734 N( 105 GLY* 8) -0.39617286 +1 -1.40763493 +1 -0.31408029 +1 -0.4432 C( 106 GLY* 8) -0.18923875 +1 -0.65281505 +1 0.93343924 +1 -0.2133 C( 107 GLY* 8) -1.54408533 +1 -0.22467590 +1 1.50648928 +1 0.6059 O( 108 GLY* 8) -2.06896488 +1 -0.79008756 +1 2.46809637 +1 -0.6491 H( 109 GLY* 8) -0.59785478 +1 -0.83578230 +1 -1.14397966 +1 0.3068 H( 110 GLY* 8) 0.34983361 +1 -1.27295295 +1 1.69605463 +1 0.1899 H( 111 GLY* 8) 0.45948004 +1 0.24227681 +1 0.73275512 +1 0.1926 N( 112 CYS* 9) -2.15359708 +1 0.85806003 +1 0.89845419 +1 -0.4369 C( 113 CYS* 9) -3.55608547 +1 1.18612346 +1 1.23826745 +1 -0.0135 C( 114 CYS* 9) -4.51408024 +1 0.66825172 +1 0.15086662 +1 0.5758 O( 115 CYS* 9) -5.69470419 +1 0.87881929 +1 0.05164193 +1 -0.4691 C( 116 CYS 9) -3.72469711 +1 2.68641148 +1 1.46023380 +1 -0.3511 S( 117 CYS 9) -2.77483068 +1 3.03854171 +1 2.96756936 +1 -0.0202 H( 118 CYS* 9) -1.80665414 +1 1.21030444 +1 -0.00761283 +1 0.3116 H( 119 CYS* 9) -3.84670255 +1 0.61829610 +1 2.18473450 +1 0.2094 H( 120 CYS 9) -3.38796780 +1 3.28990898 +1 0.59776712 +1 0.1805 H( 121 CYS 9) -4.79756451 +1 2.94527241 +1 1.61265974 +1 0.2031 O( 122 CYS 9) -3.83806133 +1 -0.13977825 +1 -0.71166579 +1 -0.5475 H( 123 CYS 9) -4.43052315 +1 -0.69280727 +1 -1.32864791 +1 0.3843