SUMMARY OF PM6 CALCULATION, Site No: 13048 MOPAC2012 (Version: 12.112M) Sun Apr 29 09:38:27 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_3).mop"10 SETUP LBFGS OPT 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 = -289.73128 KCAL/MOL = -1212.23566 KJ/MOL FINAL STRESS = 12.20956 KCAL/MOL = 51.08480 KJ/MOL HEAT OF FORMATION = -301.94084 KCAL/MOL = -1263.32046 KJ/MOL TOTAL DISTORTION = 10.47900 Angstroms AVERAGE DISTORTION = 0.08520 Angstroms per atom (all atoms) RMS DISTORTION = 0.09963 Angstroms per atom (all atoms) TOTAL ENERGY = -11556.83877 EV ELECTRONIC ENERGY = -167336.65647 EV CORE-CORE REPULSION = 155779.81770 EV GRADIENT NORM = 1.95220 DIPOLE = 32.40114 DEBYE NO. OF FILLED LEVELS = 179 CHARGE ON SYSTEM = 1 MOLECULAR WEIGHT = 958.092 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 90 H 36 20.86183 H 100 S 42 11.11308 H 69 H 123 10.52792 SCF CALCULATIONS = 7 COMPUTATION TIME = 10.340 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 XYZ PM6 PDBOUT geo_ref="CARDIOACTIVE_PEPTIDE_(1V46)(Model_3).mop"10 SETUP LBFGS OPT GNORM=2 PL MOZYME CARDIOACTIVE_PEPTIDE_(1V46)(Model_3) N( 1 PRO* 1) 0.79242330 +1 -2.76184468 +1 5.55512812 +1 -0.0322 C( 2 PRO* 1) 1.37250436 +1 -1.55164433 +1 6.29874315 +1 -0.1987 C( 3 PRO* 1) 0.79221859 +1 -0.30244057 +1 5.57873086 +1 0.5471 O( 4 PRO* 1) -0.23832888 +1 -0.44121165 +1 4.93784467 +1 -0.5170 C( 5 PRO 1) 2.89541478 +1 -1.67840379 +1 6.17240146 +1 -0.2718 C( 6 PRO 1) 3.10603091 +1 -2.43264573 +1 4.85376944 +1 -0.2664 C( 7 PRO 1) 1.94233344 +1 -3.42912766 +1 4.79472980 +1 -0.2078 H( 8 PRO* 1) 0.03591910 +1 -2.41887686 +1 4.88482139 +1 0.2997 H( 9 PRO* 1) 1.02212274 +1 -1.54243800 +1 7.36130738 +1 0.1992 H( 10 PRO 1) 3.42322678 +1 -0.69960148 +1 6.16970509 +1 0.1831 H( 11 PRO 1) 3.32295481 +1 -2.22559439 +1 7.03633600 +1 0.1729 H( 12 PRO 1) 3.08633703 +1 -1.73080738 +1 3.99023450 +1 0.1787 H( 13 PRO 1) 4.09225288 +1 -2.93318398 +1 4.81399890 +1 0.1807 H( 14 PRO 1) 1.62751655 +1 -3.66371838 +1 3.75719840 +1 0.1794 H( 15 PRO 1) 2.21146509 +1 -4.39016437 +1 5.28987101 +1 0.1833 H( 16 PRO* 1) 0.34873218 +1 -3.42008758 +1 6.21982943 +1 0.2573 N( 17 PHE* 2) 1.48639973 +1 0.84968102 +1 5.81297921 +1 -0.4253 C( 18 PHE* 2) 1.18330501 +1 2.11159279 +1 5.10027606 +1 -0.0365 C( 19 PHE* 2) 0.72321338 +1 1.78999970 +1 3.65885008 +1 0.5813 O( 20 PHE* 2) 1.05399978 +1 0.78192924 +1 3.05343081 +1 -0.5651 C( 21 PHE 2) 2.40673739 +1 3.05453808 +1 5.03966048 +1 -0.3351 C( 22 PHE 2) 3.57106233 +1 2.58381738 +1 5.86815461 +1 0.0308 C( 23 PHE 2) 3.55860330 +1 2.76049131 +1 7.26149874 +1 -0.2066 C( 24 PHE 2) 4.64516701 +1 1.91858457 +1 5.25856066 +1 -0.1992 C( 25 PHE 2) 4.62006192 +1 2.28469651 +1 8.03412948 +1 -0.1149 C( 26 PHE 2) 5.70753312 +1 1.45156681 +1 6.03720623 +1 -0.1261 C( 27 PHE 2) 5.69594492 +1 1.63152243 +1 7.42372388 +1 -0.1566 H( 28 PHE* 2) 2.39430139 +1 0.81206773 +1 6.29839386 +1 0.3009 H( 29 PHE* 2) 0.34111978 +1 2.59844229 +1 5.66920983 +1 0.1728 H( 30 PHE 2) 2.73437910 +1 3.19535078 +1 3.98094884 +1 0.1917 H( 31 PHE 2) 2.09407983 +1 4.06895942 +1 5.37025252 +1 0.1768 H( 32 PHE 2) 2.72631913 +1 3.27694091 +1 7.73948241 +1 0.1631 H( 33 PHE 2) 4.66197389 +1 1.78403840 +1 4.17605370 +1 0.1670 H( 34 PHE 2) 4.61452392 +1 2.43533187 +1 9.11475109 +1 0.1588 H( 35 PHE 2) 6.55641851 +1 0.96179395 +1 5.55875751 +1 0.1558 H( 36 PHE 2) 6.53390483 +1 1.28153935 +1 8.02741430 +1 0.1615 N( 37 CYS* 3) -0.10556571 +1 2.76625740 +1 3.14030879 +1 -0.4630 C( 38 CYS* 3) -0.63249569 +1 2.63402638 +1 1.77044894 +1 -0.0360 C( 39 CYS* 3) 0.53383532 +1 2.26883258 +1 0.83028964 +1 0.5625 O( 40 CYS* 3) 1.70980866 +1 2.44153458 +1 1.07173925 +1 -0.5018 C( 41 CYS 3) -1.25073618 +1 3.93854307 +1 1.29009171 +1 -0.3795 S( 42 CYS 3) -2.63231521 +1 4.46787055 +1 2.32171279 +1 -0.0141 H( 43 CYS* 3) -0.36871682 +1 3.60409497 +1 3.65484750 +1 0.2982 H( 44 CYS* 3) -1.37231146 +1 1.77167995 +1 1.78624488 +1 0.2061 H( 45 CYS 3) -0.50268699 +1 4.76444824 +1 1.27968418 +1 0.2020 H( 46 CYS 3) -1.59424342 +1 3.86027448 +1 0.23302328 +1 0.1908 N( 47 ASN* 4) 0.10678525 +1 1.61204295 +1 -0.33310595 +1 -0.5276 C( 48 ASN* 4) 1.15534271 +1 1.19482744 +1 -1.28445677 +1 -0.0144 C( 49 ASN* 4) 0.69007258 +1 1.60849276 +1 -2.68556406 +1 0.5075 O( 50 ASN* 4) -0.39061185 +1 2.16703899 +1 -2.84530567 +1 -0.5548 C( 51 ASN 4) 1.32271944 +1 -0.32410400 +1 -1.14507462 +1 -0.4674 C( 52 ASN 4) 2.77687824 +1 -0.72351919 +1 -1.21931970 +1 0.6146 O( 53 ASN 4) 3.60347851 +1 -0.12938778 +1 -1.88486911 +1 -0.5214 N( 54 ASN 4) 3.11383492 +1 -1.90882711 +1 -0.55002744 +1 -0.6057 H( 55 ASN* 4) -0.81511443 +1 1.79744793 +1 -0.75495683 +1 0.2996 H( 56 ASN* 4) 2.13758084 +1 1.70926735 +1 -1.04902396 +1 0.2083 H( 57 ASN 4) 0.86793890 +1 -0.62768666 +1 -0.17044373 +1 0.2017 H( 58 ASN 4) 0.73743365 +1 -0.85885846 +1 -1.93122223 +1 0.1970 H( 59 ASN 4) 2.57566477 +1 -2.26348991 +1 0.21884412 +1 0.2550 H( 60 ASN 4) 4.07383236 +1 -2.22751929 +1 -0.58653356 +1 0.2834 N( 61 ALA* 5) 1.50186728 +1 1.21230089 +1 -3.72243784 +1 -0.4810 C( 62 ALA* 5) 1.11964843 +1 1.49394497 +1 -5.12798787 +1 0.0029 C( 63 ALA* 5) -0.31658832 +1 1.02359775 +1 -5.48780029 +1 0.5724 O( 64 ALA* 5) -0.84611820 +1 1.44794476 +1 -6.48714158 +1 -0.4758 C( 65 ALA 5) 2.10746628 +1 0.80686406 +1 -6.06034052 +1 -0.5041 H( 66 ALA* 5) 2.42129378 +1 0.78706608 +1 -3.55058702 +1 0.3109 H( 67 ALA* 5) 1.12025444 +1 2.61123924 +1 -5.28871317 +1 0.1793 H( 68 ALA 5) 1.82450341 +1 0.97231736 +1 -7.11371688 +1 0.1942 H( 69 ALA 5) 3.12397848 +1 1.20582291 +1 -5.94033840 +1 0.1760 H( 70 ALA 5) 2.15045144 +1 -0.27946483 +1 -5.90973294 +1 0.1678 N( 71 PHE* 6) -0.85863024 +1 0.00952432 +1 -4.66839998 +1 -0.5361 C( 72 PHE* 6) -2.23211780 +1 -0.52246140 +1 -4.88576674 +1 -0.0193 C( 73 PHE* 6) -2.44843966 +1 -1.79520881 +1 -4.03610242 +1 0.5509 O( 74 PHE* 6) -3.51654965 +1 -2.35140262 +1 -3.93154054 +1 -0.4730 C( 75 PHE 6) -2.45141609 +1 -0.87679550 +1 -6.36636501 +1 -0.3063 C( 76 PHE 6) -3.37327824 +1 0.11201206 +1 -7.02785182 +1 0.0552 C( 77 PHE 6) -4.67684078 +1 0.27763108 +1 -6.53759125 +1 -0.2041 C( 78 PHE 6) -2.93533074 +1 0.86074937 +1 -8.12824693 +1 -0.1583 C( 79 PHE 6) -5.54074932 +1 1.18161022 +1 -7.15759286 +1 -0.1194 C( 80 PHE 6) -3.80751016 +1 1.75947386 +1 -8.74771710 +1 -0.1241 C( 81 PHE 6) -5.11048370 +1 1.91787381 +1 -8.26663897 +1 -0.1612 H( 82 PHE* 6) -0.64272851 +1 0.06600983 +1 -3.66989279 +1 0.2610 H( 83 PHE* 6) -2.99867928 +1 0.23016229 +1 -4.53191169 +1 0.1874 H( 84 PHE 6) -1.47501895 +1 -0.91927330 +1 -6.89716256 +1 0.1691 H( 85 PHE 6) -2.88003271 +1 -1.89611194 +1 -6.46591551 +1 0.1676 H( 86 PHE 6) -5.01342604 +1 -0.29757926 +1 -5.67537676 +1 0.1581 H( 87 PHE 6) -1.90812625 +1 0.76702726 +1 -8.48062811 +1 0.1576 H( 88 PHE 6) -6.55153942 +1 1.30962229 +1 -6.77547143 +1 0.1439 H( 89 PHE 6) -3.46613695 +1 2.33915491 +1 -9.60340564 +1 0.1436 H( 90 PHE 6) -5.78887703 +1 2.61450058 +1 -8.75317643 +1 0.1470 N( 91 THR* 7) -1.31464385 +1 -2.24288639 +1 -3.32228672 +1 -0.5448 C( 92 THR* 7) -1.32300547 +1 -3.48556721 +1 -2.53737302 +1 -0.1321 C( 93 THR* 7) -1.72446958 +1 -3.11911093 +1 -1.09329334 +1 0.5874 O( 94 THR* 7) -2.81220457 +1 -3.33132585 +1 -0.61946119 +1 -0.4544 C( 95 THR 7) 0.04717975 +1 -4.22189641 +1 -2.64558209 +1 0.1987 O( 96 THR 7) 0.23426214 +1 -5.03352893 +1 -1.48524775 +1 -0.5366 C( 97 THR 7) 1.23140721 +1 -3.27554412 +1 -2.81331551 +1 -0.5756 H( 98 THR* 7) -0.38562164 +1 -1.92798492 +1 -3.62693827 +1 0.2795 H( 99 THR* 7) -2.15203881 +1 -4.16835894 +1 -2.90397716 +1 0.2146 H( 100 THR 7) 0.00513490 +1 -4.98164335 +1 -3.46233757 +1 0.1644 H( 101 THR 7) 0.57385141 +1 -4.52001154 +1 -0.72744295 +1 0.2989 H( 102 THR 7) 1.37227548 +1 -2.67462479 +1 -1.90951967 +1 0.1538 H( 103 THR 7) 2.16755941 +1 -3.82092439 +1 -2.98384527 +1 0.1963 H( 104 THR 7) 1.12929517 +1 -2.58643873 +1 -3.66888411 +1 0.1783 N( 105 GLY* 8) -0.73123470 +1 -2.42816588 +1 -0.36207563 +1 -0.5578 C( 106 GLY* 8) -0.91743285 +1 -2.01123747 +1 1.03739230 +1 -0.2386 C( 107 GLY* 8) -2.33277560 +1 -1.45995193 +1 1.28447584 +1 0.6097 O( 108 GLY* 8) -3.15874467 +1 -2.05240169 +1 1.93450367 +1 -0.4632 H( 109 GLY* 8) 0.23269909 +1 -2.42828971 +1 -0.69239504 +1 0.2610 H( 110 GLY* 8) -0.78657272 +1 -2.87556701 +1 1.72677536 +1 0.1548 H( 111 GLY* 8) -0.15479192 +1 -1.23401375 +1 1.29792101 +1 0.1704 N( 112 CYS* 9) -2.51865265 +1 -0.13786114 +1 0.82637888 +1 -0.5284 C( 113 CYS* 9) -3.85172009 +1 0.49990112 +1 0.94844600 +1 0.0192 C( 114 CYS* 9) -4.73846916 +1 -0.01413506 +1 -0.20752097 +1 0.5640 O( 115 CYS* 9) -4.69079737 +1 0.37297714 +1 -1.35152412 +1 -0.5049 C( 116 CYS 9) -3.73414335 +1 2.02051891 +1 0.79987147 +1 -0.3626 S( 117 CYS 9) -3.81311030 +1 2.77046368 +1 2.44689856 +1 -0.0115 H( 118 CYS* 9) -1.92585762 +1 0.20833450 +1 0.07082102 +1 0.2764 H( 119 CYS* 9) -4.29942905 +1 0.18417572 +1 1.93861270 +1 0.2092 H( 120 CYS 9) -2.80876186 +1 2.29854277 +1 0.25346073 +1 0.1711 H( 121 CYS 9) -4.53929949 +1 2.43290750 +1 0.15105596 +1 0.2070 O( 122 CYS 9) -5.60075554 +1 -0.97536857 +1 0.20321816 +1 -0.4690 H( 123 CYS 9) -6.09255746 +1 -1.40351586 +1 -0.56697561 +1 0.3592