SUMMARY OF PM6 CALCULATION, Site No: 13048 MOPAC2012 (Version: 12.112M) Sun Apr 29 09:32:45 2012 No. of days left = 358 Empirical Formula: C42 H57 N10 O12 S2 = 123 atoms CHARGE=1 PM6 PM6 PM6 geo_ref="CARDIOACTIVE_PEPTIDE_(1V46)(Model_3).mop"3 PM6 OPT PDBOUT XYZ SETUP LBFGS GNORM=2 PL MOZYME CARDIOACTIVE_PEPTIDE_(1V46)(Model_3) HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED FINAL H.O.F PLUS STRESS = -304.71325 KCAL/MOL = -1274.92022 KJ/MOL FINAL STRESS = 11.56667 KCAL/MOL = 48.39494 KJ/MOL HEAT OF FORMATION = -316.27991 KCAL/MOL = -1323.31516 KJ/MOL TOTAL DISTORTION = 18.25773 Angstroms AVERAGE DISTORTION = 0.14844 Angstroms per atom (all atoms) RMS DISTORTION = 0.17705 Angstroms per atom (all atoms) TOTAL ENERGY = -11557.46031 EV ELECTRONIC ENERGY = -166595.88457 EV CORE-CORE REPULSION = 155038.42426 EV GRADIENT NORM = 1.87467 DIPOLE = 31.67676 DEBYE NO. OF FILLED LEVELS = 179 CHARGE ON SYSTEM = 1 MOLECULAR WEIGHT = 958.092 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 90 H 36 20.88840 H 100 S 42 11.07353 H 69 H 123 10.59079 SCF CALCULATIONS = 20 COMPUTATION TIME = 22.915 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 3 CHARGE=1 PM6 PM6 PM6 geo_ref="CARDIOACTIVE_PEPTIDE_(1V46)(Model_3).mop"3 PM6 OPT PDBOUT XYZ SETUP LBFGS GNORM=2 PL MOZYME CARDIOACTIVE_PEPTIDE_(1V46)(Model_3) N( 1 PRO* 1) 0.77688908 +1 -2.76931439 +1 5.57301676 +1 -0.0357 C( 2 PRO* 1) 1.38146862 +1 -1.57450978 +1 6.32840502 +1 -0.1953 C( 3 PRO* 1) 0.77920205 +1 -0.30825960 +1 5.64919315 +1 0.5489 O( 4 PRO* 1) -0.26745984 +1 -0.45281629 +1 5.03658543 +1 -0.5122 C( 5 PRO 1) 2.90030817 +1 -1.71013656 +1 6.17270373 +1 -0.2723 C( 6 PRO 1) 3.09494285 +1 -2.47639881 +1 4.85825169 +1 -0.2654 C( 7 PRO 1) 1.90739468 +1 -3.44352513 +1 4.78868360 +1 -0.2074 H( 8 PRO* 1) 0.01255182 +1 -2.40852650 +1 4.91794853 +1 0.3024 H( 9 PRO* 1) 1.05710441 +1 -1.59105142 +1 7.40003741 +1 0.1981 H( 10 PRO 1) 3.42940780 +1 -0.73279911 +1 6.15372474 +1 0.1825 H( 11 PRO 1) 3.34077618 +1 -2.25417488 +1 7.03310256 +1 0.1727 H( 12 PRO 1) 3.10079900 +1 -1.77757724 +1 3.99346065 +1 0.1765 H( 13 PRO 1) 4.06786695 +1 -3.00421713 +1 4.82767153 +1 0.1797 H( 14 PRO 1) 1.58158482 +1 -3.64731834 +1 3.74706462 +1 0.1796 H( 15 PRO 1) 2.15783281 +1 -4.42290620 +1 5.25696256 +1 0.1827 H( 16 PRO* 1) 0.33195835 +1 -3.43231759 +1 6.23326635 +1 0.2572 N( 17 PHE* 2) 1.46089155 +1 0.85499736 +1 5.88431636 +1 -0.4266 C( 18 PHE* 2) 1.16489550 +1 2.11398273 +1 5.15550285 +1 -0.0320 C( 19 PHE* 2) 0.69085985 +1 1.79228611 +1 3.71540194 +1 0.5796 O( 20 PHE* 2) 0.98530678 +1 0.76221400 +1 3.12740663 +1 -0.5688 C( 21 PHE 2) 2.39754118 +1 3.04758841 +1 5.06355517 +1 -0.3384 C( 22 PHE 2) 3.57367112 +1 2.59174595 +1 5.88278097 +1 0.0311 C( 23 PHE 2) 3.57815858 +1 2.78500408 +1 7.27412988 +1 -0.2052 C( 24 PHE 2) 4.64613648 +1 1.92857476 +1 5.26777599 +1 -0.1987 C( 25 PHE 2) 4.64435286 +1 2.31078057 +1 8.04098732 +1 -0.1151 C( 26 PHE 2) 5.71400406 +1 1.46403050 +1 6.04039216 +1 -0.1266 C( 27 PHE 2) 5.71214361 +1 1.64793027 +1 7.42645603 +1 -0.1562 H( 28 PHE* 2) 2.37521104 +1 0.81991719 +1 6.35692605 +1 0.2986 H( 29 PHE* 2) 0.33652941 +1 2.62208667 +1 5.72610679 +1 0.1732 H( 30 PHE 2) 2.71162642 +1 3.16794840 +1 3.99733439 +1 0.1924 H( 31 PHE 2) 2.09700876 +1 4.07197303 +1 5.37648529 +1 0.1770 H( 32 PHE 2) 2.75458997 +1 3.31258675 +1 7.75526902 +1 0.1630 H( 33 PHE 2) 4.65854767 +1 1.79358367 +1 4.18526359 +1 0.1660 H( 34 PHE 2) 4.64815208 +1 2.46768140 +1 9.12093910 +1 0.1587 H( 35 PHE 2) 6.55899037 +1 0.97085446 +1 5.55811507 +1 0.1553 H( 36 PHE 2) 6.55077650 +1 1.29310104 +1 8.02641354 +1 0.1611 N( 37 CYS* 3) -0.08121872 +1 2.79955527 +1 3.16544372 +1 -0.4625 C( 38 CYS* 3) -0.58551240 +1 2.68023394 +1 1.78296701 +1 -0.0284 C( 39 CYS* 3) 0.60281529 +1 2.35617113 +1 0.84830880 +1 0.5628 O( 40 CYS* 3) 1.77248174 +1 2.55939310 +1 1.09704904 +1 -0.5071 C( 41 CYS 3) -1.23656733 +1 3.97209542 +1 1.31274181 +1 -0.3830 S( 42 CYS 3) -2.69603882 +1 4.41380261 +1 2.28076033 +1 -0.0109 H( 43 CYS* 3) -0.33086706 +1 3.64601338 +1 3.67339921 +1 0.2963 H( 44 CYS* 3) -1.30558281 +1 1.79999081 +1 1.76474742 +1 0.2069 H( 45 CYS 3) -0.53320974 +1 4.83465800 +1 1.36510072 +1 0.1997 H( 46 CYS 3) -1.52129987 +1 3.91165187 +1 0.23804919 +1 0.1906 N( 47 ASN* 4) 0.19624211 +1 1.69068538 +1 -0.31802781 +1 -0.5268 C( 48 ASN* 4) 1.24070928 +1 1.26230803 +1 -1.27170075 +1 -0.0038 C( 49 ASN* 4) 0.75677303 +1 1.65003936 +1 -2.68057866 +1 0.5082 O( 50 ASN* 4) -0.32554588 +1 2.21130553 +1 -2.82580319 +1 -0.5634 C( 51 ASN 4) 1.40005108 +1 -0.26080780 +1 -1.11867350 +1 -0.4674 C( 52 ASN 4) 2.83828872 +1 -0.69437218 +1 -1.27756158 +1 0.6147 O( 53 ASN 4) 3.62029294 +1 -0.16942151 +1 -2.04902547 +1 -0.5271 N( 54 ASN 4) 3.20808426 +1 -1.83390756 +1 -0.55326553 +1 -0.5991 H( 55 ASN* 4) -0.73297426 +1 1.85233469 +1 -0.73284251 +1 0.3000 H( 56 ASN* 4) 2.22115913 +1 1.77967640 +1 -1.04572554 +1 0.2034 H( 57 ASN 4) 0.99242156 +1 -0.54993840 +1 -0.12024863 +1 0.1970 H( 58 ASN 4) 0.76971740 +1 -0.79645990 +1 -1.86814295 +1 0.1949 H( 59 ASN 4) 2.69699425 +1 -2.15190777 +1 0.24967433 +1 0.2567 H( 60 ASN 4) 4.16573955 +1 -2.15858751 +1 -0.61172099 +1 0.2840 N( 61 ALA* 5) 1.53374215 +1 1.22719486 +1 -3.73219007 +1 -0.4775 C( 62 ALA* 5) 1.13257885 +1 1.49397304 +1 -5.13721219 +1 0.0069 C( 63 ALA* 5) -0.28748963 +1 0.98741709 +1 -5.52968912 +1 0.5711 O( 64 ALA* 5) -0.74558130 +1 1.33468235 +1 -6.59396927 +1 -0.4847 C( 65 ALA 5) 2.13384814 +1 0.82892919 +1 -6.07451459 +1 -0.5056 H( 66 ALA* 5) 2.45965968 +1 0.80048114 +1 -3.57558772 +1 0.3143 H( 67 ALA* 5) 1.10891000 +1 2.61141976 +1 -5.30054360 +1 0.1786 H( 68 ALA 5) 1.84911859 +1 1.00270138 +1 -7.12724169 +1 0.1961 H( 69 ALA 5) 3.14721167 +1 1.23416683 +1 -5.95262785 +1 0.1760 H( 70 ALA 5) 2.18572667 +1 -0.25855685 +1 -5.93550263 +1 0.1680 N( 71 PHE* 6) -0.88996972 +1 0.04189689 +1 -4.67089373 +1 -0.5345 C( 72 PHE* 6) -2.24920660 +1 -0.52376623 +1 -4.91204558 +1 -0.0164 C( 73 PHE* 6) -2.44688088 +1 -1.79617314 +1 -4.05044859 +1 0.5470 O( 74 PHE* 6) -3.51253178 +1 -2.35721705 +1 -3.94236267 +1 -0.4725 C( 75 PHE 6) -2.48726446 +1 -0.89123889 +1 -6.38755987 +1 -0.3082 C( 76 PHE 6) -3.40995577 +1 0.09900024 +1 -7.04967182 +1 0.0518 C( 77 PHE 6) -4.71806316 +1 0.26085511 +1 -6.56826362 +1 -0.2036 C( 78 PHE 6) -2.96745154 +1 0.85675178 +1 -8.14222680 +1 -0.1586 C( 79 PHE 6) -5.57528559 +1 1.17650200 +1 -7.18073043 +1 -0.1209 C( 80 PHE 6) -3.83343426 +1 1.76519823 +1 -8.75620372 +1 -0.1253 C( 81 PHE 6) -5.13742802 +1 1.92540485 +1 -8.27845465 +1 -0.1602 H( 82 PHE* 6) -0.74516102 +1 0.19916659 +1 -3.66784056 +1 0.2664 H( 83 PHE* 6) -3.03441549 +1 0.21385404 +1 -4.56341837 +1 0.1859 H( 84 PHE 6) -1.51996098 +1 -0.94970638 +1 -6.93161616 +1 0.1712 H( 85 PHE 6) -2.93138108 +1 -1.90714131 +1 -6.47271405 +1 0.1686 H( 86 PHE 6) -5.06485169 +1 -0.32583424 +1 -5.71789727 +1 0.1580 H( 87 PHE 6) -1.93917657 +1 0.76170310 +1 -8.49345472 +1 0.1611 H( 88 PHE 6) -6.58721984 +1 1.30621460 +1 -6.80131510 +1 0.1441 H( 89 PHE 6) -3.48622565 +1 2.35253444 +1 -9.60462670 +1 0.1442 H( 90 PHE 6) -5.81023285 +1 2.63229484 +1 -8.75861889 +1 0.1472 N( 91 THR* 7) -1.31097956 +1 -2.23280592 +1 -3.32048537 +1 -0.5418 C( 92 THR* 7) -1.34227963 +1 -3.47887970 +1 -2.53252008 +1 -0.1408 C( 93 THR* 7) -1.74020274 +1 -3.10741301 +1 -1.08561883 +1 0.5915 O( 94 THR* 7) -2.82475436 +1 -3.33007401 +1 -0.60523102 +1 -0.4654 C( 95 THR 7) 0.00140055 +1 -4.26428161 +1 -2.65383462 +1 0.1991 O( 96 THR 7) 0.15225167 +1 -5.12558784 +1 -1.52780908 +1 -0.5341 C( 97 THR 7) 1.23273103 +1 -3.37628072 +1 -2.80703253 +1 -0.5711 H( 98 THR* 7) -0.38478397 +1 -1.97825775 +1 -3.68462962 +1 0.2799 H( 99 THR* 7) -2.18638925 +1 -4.14864932 +1 -2.89528453 +1 0.2151 H( 100 THR 7) -0.07420250 +1 -4.99691496 +1 -3.49629062 +1 0.1629 H( 101 THR 7) 0.44952313 +1 -4.64332695 +1 -0.73249372 +1 0.3027 H( 102 THR 7) 1.39872916 +1 -2.75541349 +1 -1.92238586 +1 0.1510 H( 103 THR 7) 2.13981375 +1 -3.98155281 +1 -2.94880743 +1 0.1956 H( 104 THR 7) 1.17731399 +1 -2.71330957 +1 -3.68506181 +1 0.1763 N( 105 GLY* 8) -0.74487435 +1 -2.43441167 +1 -0.34532775 +1 -0.5582 C( 106 GLY* 8) -0.91527100 +1 -2.02386778 +1 1.05811382 +1 -0.2296 C( 107 GLY* 8) -2.29254327 +1 -1.40957648 +1 1.36879807 +1 0.6063 O( 108 GLY* 8) -3.03594058 +1 -1.89217321 +1 2.19171448 +1 -0.4799 H( 109 GLY* 8) 0.17820690 +1 -2.28637875 +1 -0.74613481 +1 0.2650 H( 110 GLY* 8) -0.81074616 +1 -2.91163770 +1 1.72670070 +1 0.1608 H( 111 GLY* 8) -0.12488289 +1 -1.28273046 +1 1.33466835 +1 0.1685 N( 112 CYS* 9) -2.53642406 +1 -0.15601449 +1 0.76628030 +1 -0.5158 C( 113 CYS* 9) -3.88305990 +1 0.45310199 +1 0.89060970 +1 0.0107 C( 114 CYS* 9) -4.73790019 +1 -0.05887397 +1 -0.28822805 +1 0.5648 O( 115 CYS* 9) -4.64013826 +1 0.26769540 +1 -1.44655003 +1 -0.4989 C( 116 CYS 9) -3.81670108 +1 1.97830946 +1 0.79026624 +1 -0.3588 S( 117 CYS 9) -3.71740904 +1 2.63817183 +1 2.47464397 +1 -0.0076 H( 118 CYS* 9) -2.01545398 +1 0.09578273 +1 -0.07445745 +1 0.2756 H( 119 CYS* 9) -4.34483705 +1 0.10243643 +1 1.86663134 +1 0.2150 H( 120 CYS 9) -2.96107941 +1 2.30704519 +1 0.16673903 +1 0.1741 H( 121 CYS 9) -4.70548277 +1 2.39377646 +1 0.26514151 +1 0.2012 O( 122 CYS 9) -5.64548057 +1 -0.96472221 +1 0.14934265 +1 -0.4769 H( 123 CYS 9) -6.15475649 +1 -1.40342406 +1 -0.59858592 +1 0.3581