SUMMARY OF PM6 CALCULATION, Site No: 13048 MOPAC2012 (Version: 12.132M) Wed May 16 21:28:52 2012 No. of days left = 96 Empirical Formula: C42 H57 N10 O12 S2 = 123 atoms CHARGE=1 OPT PM6 OPT PM6 PDBOUT geo_ref="CARDIOACTIVE_PEPTIDE_(1V46)(Model_9).mop"0 SETUP PL MOZYME CARDIOACTIVE_PEPTIDE_(1V46)(Model_9) HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED FINAL H.O.F PLUS STRESS = -380.86807 KCAL/MOL = -1593.55202 KJ/MOL FINAL STRESS = 0.00000 KCAL/MOL = 0.00000 KJ/MOL HEAT OF FORMATION = -380.86807 KCAL/MOL = -1593.55202 KJ/MOL TOTAL DISTORTION = 181.93954 Angstroms AVERAGE DISTORTION = 1.47918 Angstroms per atom (all atoms) RMS DISTORTION = 1.70055 Angstroms per atom (all atoms) TOTAL ENERGY = -11560.23348 EV ELECTRONIC ENERGY = -165362.34303 EV CORE-CORE REPULSION = 153802.10955 EV GRADIENT NORM = 0.98795 DIPOLE = 16.46084 DEBYE NO. OF FILLED LEVELS = 179 CHARGE ON SYSTEM = 1 MOLECULAR WEIGHT = 958.092 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 90 H 35 20.64813 H 123 H 60 12.32818 H 101 H 36 11.39054 SCF CALCULATIONS = 3 COMPUTATION TIME = 7.401 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 9 CHARGE=1 OPT PM6 OPT PM6 PDBOUT geo_ref="CARDIOACTIVE_PEPTIDE_(1V46)(Model_9).mop"0 SETUP PL MOZYME CARDIOACTIVE_PEPTIDE_(1V46)(Model_9) N( 1 PRO* 1) -0.88404771 +1 -2.12559087 +1 6.32551228 +1 -0.0397 C( 2 PRO* 1) 0.61476464 +1 -1.81954160 +1 6.51649242 +1 -0.1817 C( 3 PRO* 1) 0.72525789 +1 -0.27218078 +1 6.47808992 +1 0.5481 O( 4 PRO* 1) -0.29977377 +1 0.36190950 +1 6.68429411 +1 -0.5146 C( 5 PRO 1) 1.32223810 +1 -2.52522992 +1 5.35339909 +1 -0.2688 C( 6 PRO 1) 0.28512020 +1 -2.62265142 +1 4.22679745 +1 -0.2626 C( 7 PRO 1) -1.09068658 +1 -2.64152658 +1 4.89601403 +1 -0.2102 H( 8 PRO* 1) -1.44473518 +1 -1.23446382 +1 6.48262072 +1 0.2951 H( 9 PRO* 1) 0.96044795 +1 -2.19475427 +1 7.51229148 +1 0.1913 H( 10 PRO 1) 2.21605330 +1 -1.97164301 +1 4.99616644 +1 0.1801 H( 11 PRO 1) 1.68655013 +1 -3.52615225 +1 5.65825458 +1 0.1643 H( 12 PRO 1) 0.36413477 +1 -1.73666858 +1 3.54451285 +1 0.2053 H( 13 PRO 1) 0.44500381 +1 -3.51408107 +1 3.59138600 +1 0.1721 H( 14 PRO 1) -1.80213353 +1 -1.97168172 +1 4.33946751 +1 0.2227 H( 15 PRO 1) -1.53752093 +1 -3.65675871 +1 4.91962474 +1 0.1720 H( 16 PRO* 1) -1.19810417 +1 -2.82505172 +1 7.02000728 +1 0.2480 N( 17 PHE* 2) 1.97163847 +1 0.30867591 +1 6.27840173 +1 -0.4165 C( 18 PHE* 2) 1.96801253 +1 1.65256348 +1 5.62583392 +1 -0.0350 C( 19 PHE* 2) 1.58336166 +1 1.40059516 +1 4.14493050 +1 0.5314 O( 20 PHE* 2) 1.55016448 +1 0.25554016 +1 3.69652987 +1 -0.6059 C( 21 PHE 2) 3.32896674 +1 2.35007808 +1 5.76545553 +1 -0.3243 C( 22 PHE 2) 3.14915833 +1 3.74569018 +1 6.30744880 +1 0.0436 C( 23 PHE 2) 2.73229088 +1 4.78324729 +1 5.46004444 +1 -0.2147 C( 24 PHE 2) 3.38516400 +1 4.00558010 +1 7.66438242 +1 -0.1891 C( 25 PHE 2) 2.54011298 +1 6.06844587 +1 5.97366653 +1 -0.1006 C( 26 PHE 2) 3.19793076 +1 5.29524970 +1 8.17102379 +1 -0.1025 C( 27 PHE 2) 2.77019807 +1 6.32606327 +1 7.32923818 +1 -0.1536 H( 28 PHE* 2) 2.75449599 +1 -0.29052293 +1 5.99433584 +1 0.2782 H( 29 PHE* 2) 1.15723885 +1 2.27346466 +1 6.11859277 +1 0.2083 H( 30 PHE 2) 4.00459759 +1 1.77011068 +1 6.43326270 +1 0.1753 H( 31 PHE 2) 3.86961558 +1 2.38347343 +1 4.79437646 +1 0.1742 H( 32 PHE 2) 2.57591480 +1 4.60067180 +1 4.39742556 +1 0.1436 H( 33 PHE 2) 3.71554474 +1 3.20881352 +1 8.32863427 +1 0.1549 H( 34 PHE 2) 2.21524095 +1 6.87480095 +1 5.31546872 +1 0.1516 H( 35 PHE 2) 3.38659387 +1 5.49652052 +1 9.22641591 +1 0.1536 H( 36 PHE 2) 2.62134247 +1 7.32994426 +1 7.72754905 +1 0.1589 N( 37 CYS* 3) 1.23039373 +1 2.49119347 +1 3.38045246 +1 -0.4355 C( 38 CYS* 3) 0.54754724 +1 2.26383622 +1 2.09050613 +1 -0.0372 C( 39 CYS* 3) 1.55688599 +1 2.40459172 +1 0.92131838 +1 0.5520 O( 40 CYS* 3) 2.46068926 +1 3.20879088 +1 0.86152066 +1 -0.4977 C( 41 CYS 3) -0.61252177 +1 3.23235628 +1 1.89195697 +1 -0.3463 S( 42 CYS 3) -1.97184633 +1 2.81992583 +1 3.02056800 +1 -0.0865 H( 43 CYS* 3) 1.33758300 +1 3.45532653 +1 3.70719448 +1 0.2980 H( 44 CYS* 3) 0.16810848 +1 1.18876596 +1 2.10023397 +1 0.2010 H( 45 CYS 3) -0.32731143 +1 4.28733088 +1 2.09761267 +1 0.1891 H( 46 CYS 3) -0.96627255 +1 3.22551571 +1 0.84059362 +1 0.1826 N( 47 ASN* 4) 1.32894750 +1 1.44198095 +1 -0.07028524 +1 -0.5319 C( 48 ASN* 4) 2.05023165 +1 1.44152846 +1 -1.36047065 +1 0.0247 C( 49 ASN* 4) 0.98464903 +1 1.12900421 +1 -2.44263226 +1 0.5335 O( 50 ASN* 4) -0.08183102 +1 0.59101172 +1 -2.12328152 +1 -0.6435 C( 51 ASN 4) 3.14735508 +1 0.36058545 +1 -1.34895092 +1 -0.4606 C( 52 ASN 4) 4.14506799 +1 0.56344581 +1 -2.47062025 +1 0.6221 O( 53 ASN 4) 3.99102206 +1 1.36699905 +1 -3.38412938 +1 -0.5795 N( 54 ASN 4) 5.27482903 +1 -0.23635415 +1 -2.44530604 +1 -0.5648 H( 55 ASN* 4) 0.47665585 +1 0.86294992 +1 -0.05729312 +1 0.2971 H( 56 ASN* 4) 2.52393063 +1 2.45315599 +1 -1.53652645 +1 0.1963 H( 57 ASN 4) 3.66583752 +1 0.39519093 +1 -0.36185842 +1 0.2049 H( 58 ASN 4) 2.70119517 +1 -0.65640110 +1 -1.40422124 +1 0.1970 H( 59 ASN 4) 5.49081229 +1 -0.87921755 +1 -1.70476923 +1 0.2721 H( 60 ASN 4) 5.97994629 +1 -0.12628117 +1 -3.16479721 +1 0.2890 N( 61 ALA* 5) 1.26697761 +1 1.52037881 +1 -3.72441488 +1 -0.4547 C( 62 ALA* 5) 0.29468337 +1 1.37995616 +1 -4.84052502 +1 0.0193 C( 63 ALA* 5) -0.37550087 +1 -0.02051654 +1 -4.81438723 +1 0.5660 O( 64 ALA* 5) 0.18034261 +1 -1.03073079 +1 -5.22676024 +1 -0.5759 C( 65 ALA 5) 1.00026539 +1 1.55238222 +1 -6.17965853 +1 -0.5052 H( 66 ALA* 5) 2.23727789 +1 1.80153224 +1 -3.98787731 +1 0.3342 H( 67 ALA* 5) -0.48371246 +1 2.18578905 +1 -4.71642723 +1 0.1585 H( 68 ALA 5) 1.56348431 +1 2.49366362 +1 -6.23907998 +1 0.1776 H( 69 ALA 5) 1.70541713 +1 0.72819491 +1 -6.38173516 +1 0.1925 H( 70 ALA 5) 0.27904434 +1 1.55790933 +1 -7.01037870 +1 0.1813 N( 71 PHE* 6) -1.67924446 +1 -0.02257723 +1 -4.33635454 +1 -0.4713 C( 72 PHE* 6) -2.56481887 +1 -1.20384702 +1 -4.35441934 +1 0.0010 C( 73 PHE* 6) -2.10971932 +1 -2.24245556 +1 -3.30161530 +1 0.5350 O( 74 PHE* 6) -2.78727394 +1 -2.46190495 +1 -2.29997843 +1 -0.6048 C( 75 PHE 6) -2.68248166 +1 -1.84553507 +1 -5.74792571 +1 -0.3394 C( 76 PHE 6) -3.28409742 +1 -0.88743817 +1 -6.74133029 +1 0.0732 C( 77 PHE 6) -4.66346473 +1 -0.63244428 +1 -6.73295591 +1 -0.2086 C( 78 PHE 6) -2.46220784 +1 -0.24689316 +1 -7.68040694 +1 -0.2065 C( 79 PHE 6) -5.21279904 +1 0.26034277 +1 -7.65685923 +1 -0.1034 C( 80 PHE 6) -3.01843207 +1 0.64313397 +1 -8.60312360 +1 -0.1096 C( 81 PHE 6) -4.39267797 +1 0.90066972 +1 -8.59156332 +1 -0.1685 H( 82 PHE* 6) -2.02339450 +1 0.76657674 +1 -3.78216667 +1 0.2975 H( 83 PHE* 6) -3.59039403 +1 -0.85090481 +1 -4.02019822 +1 0.1901 H( 84 PHE 6) -1.68458870 +1 -2.19033247 +1 -6.10369207 +1 0.1819 H( 85 PHE 6) -3.30344570 +1 -2.76514575 +1 -5.68133990 +1 0.1709 H( 86 PHE 6) -5.30994420 +1 -1.13230030 +1 -6.01470644 +1 0.1525 H( 87 PHE 6) -1.39255819 +1 -0.45069310 +1 -7.69757751 +1 0.1556 H( 88 PHE 6) -6.28499533 +1 0.45511032 +1 -7.65139715 +1 0.1474 H( 89 PHE 6) -2.38049290 +1 1.13336005 +1 -9.33771049 +1 0.1449 H( 90 PHE 6) -4.82471549 +1 1.59332484 +1 -9.31231676 +1 0.1531 N( 91 THR* 7) -0.90799960 +1 -2.89943456 +1 -3.49911735 +1 -0.4743 C( 92 THR* 7) -0.50284591 +1 -3.98969676 +1 -2.59937905 +1 -0.1515 C( 93 THR* 7) -0.10345335 +1 -3.56111057 +1 -1.17876575 +1 0.5768 O( 94 THR* 7) 0.14894957 +1 -4.41047090 +1 -0.33294311 +1 -0.5656 C( 95 THR 7) 0.62544066 +1 -4.85603215 +1 -3.25034989 +1 0.2320 O( 96 THR 7) 0.64809433 +1 -6.11086594 +1 -2.58869544 +1 -0.5454 C( 97 THR 7) 1.98808415 +1 -4.18075541 +1 -3.21594270 +1 -0.5707 H( 98 THR* 7) -0.27187025 +1 -2.63945800 +1 -4.27608156 +1 0.3249 H( 99 THR* 7) -1.39851824 +1 -4.67570288 +1 -2.43535311 +1 0.2111 H( 100 THR 7) 0.33194452 +1 -5.14043818 +1 -4.29218127 +1 0.1521 H( 101 THR 7) 0.82863924 +1 -6.00925117 +1 -1.61594027 +1 0.3356 H( 102 THR 7) 2.32120092 +1 -3.95037777 +1 -2.19819384 +1 0.1681 H( 103 THR 7) 2.74862191 +1 -4.85026158 +1 -3.64842908 +1 0.1884 H( 104 THR 7) 2.00586882 +1 -3.25335833 +1 -3.80102748 +1 0.1751 N( 105 GLY* 8) 0.00255691 +1 -2.20393729 +1 -0.84537293 +1 -0.4817 C( 106 GLY* 8) -0.08153465 +1 -1.83800465 +1 0.57577908 +1 -0.2220 C( 107 GLY* 8) -1.45862398 +1 -1.38965574 +1 1.07129803 +1 0.5621 O( 108 GLY* 8) -1.66661608 +1 -1.29605027 +1 2.29182818 +1 -0.5925 H( 109 GLY* 8) -0.19450534 +1 -1.45468220 +1 -1.52087090 +1 0.3025 H( 110 GLY* 8) 0.23974786 +1 -2.71624105 +1 1.20373122 +1 0.2078 H( 111 GLY* 8) 0.64891971 +1 -1.02113224 +1 0.80112505 +1 0.1835 N( 112 CYS* 9) -2.42125795 +1 -1.00610575 +1 0.16565937 +1 -0.4541 C( 113 CYS* 9) -3.72186151 +1 -0.47530814 +1 0.64190951 +1 0.0108 C( 114 CYS* 9) -4.66761257 +1 -0.41052339 +1 -0.56911110 +1 0.5964 O( 115 CYS* 9) -4.48076826 +1 0.07039686 +1 -1.65914252 +1 -0.4880 C( 116 CYS 9) -3.58312202 +1 0.93708543 +1 1.21577572 +1 -0.3544 S( 117 CYS 9) -2.35152009 +1 0.84797167 +1 2.55879162 +1 0.0139 H( 118 CYS* 9) -2.33462350 +1 -1.17722071 +1 -0.85153560 +1 0.3239 H( 119 CYS* 9) -4.15607583 +1 -1.17366961 +1 1.41999104 +1 0.1933 H( 120 CYS 9) -3.25988903 +1 1.66167057 +1 0.44073096 +1 0.1873 H( 121 CYS 9) -4.55300293 +1 1.30281993 +1 1.61049932 +1 0.1874 O( 122 CYS 9) -5.85535591 +1 -0.97975900 +1 -0.22015321 +1 -0.5002 H( 123 CYS 9) -6.52560191 +1 -0.98721703 +1 -0.96441416 +1 0.3541