SUMMARY OF PM6 CALCULATION, Site No: 13048 MOPAC2012 (Version: 12.112M) Sun Apr 29 09:31:59 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_10).mop"3 PM6 OPT PDBOUT XYZ SETUP LBFGS GNORM=2 PL MOZYME CARDIOACTIVE_PEPTIDE_(1V46)(Model_10) HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED FINAL H.O.F PLUS STRESS = -308.41585 KCAL/MOL = -1290.41193 KJ/MOL FINAL STRESS = 10.85368 KCAL/MOL = 45.41178 KJ/MOL HEAT OF FORMATION = -319.26953 KCAL/MOL = -1335.82371 KJ/MOL TOTAL DISTORTION = 17.74553 Angstroms AVERAGE DISTORTION = 0.14427 Angstroms per atom (all atoms) RMS DISTORTION = 0.17150 Angstroms per atom (all atoms) TOTAL ENERGY = -11557.59401 EV ELECTRONIC ENERGY = -165977.24617 EV CORE-CORE REPULSION = 154419.65216 EV GRADIENT NORM = 1.96183 DIPOLE = 32.32684 DEBYE NO. OF FILLED LEVELS = 179 CHARGE ON SYSTEM = 1 MOLECULAR WEIGHT = 958.092 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 90 H 15 17.55883 H 100 H 36 16.27306 H 70 O 115 10.81711 SCF CALCULATIONS = 3 COMPUTATION TIME = 7.366 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 10 CHARGE=1 PM6 PM6 PM6 geo_ref="CARDIOACTIVE_PEPTIDE_(1V46)(Model_10).mop"3 PM6 OPT PDBOUT XYZ SETUP LBFGS GNORM=2 PL MOZYME CARDIOACTIVE_PEPTIDE_(1V46)(Model_10) N( 1 PRO* 1) 1.03375474 +1 -3.03610739 +1 5.57441957 +1 -0.0367 C( 2 PRO* 1) 1.65949904 +1 -1.85693847 +1 6.34095226 +1 -0.1922 C( 3 PRO* 1) 1.06850992 +1 -0.57938301 +1 5.67878766 +1 0.5462 O( 4 PRO* 1) 0.00333322 +1 -0.71245892 +1 5.09379876 +1 -0.5099 C( 5 PRO 1) 3.17437137 +1 -2.01495063 +1 6.17791241 +1 -0.2689 C( 6 PRO 1) 3.35150631 +1 -2.77020714 +1 4.85403569 +1 -0.2667 C( 7 PRO 1) 2.15295250 +1 -3.72346947 +1 4.78577429 +1 -0.2069 H( 8 PRO* 1) 0.27548302 +1 -2.65696286 +1 4.92099148 +1 0.3043 H( 9 PRO* 1) 1.33636425 +1 -1.88144320 +1 7.41286895 +1 0.1985 H( 10 PRO 1) 3.71508745 +1 -1.04804464 +1 6.16871601 +1 0.1723 H( 11 PRO 1) 3.60898923 +1 -2.57753854 +1 7.03016269 +1 0.1732 H( 12 PRO 1) 3.35791169 +1 -2.06426564 +1 3.99408800 +1 0.1791 H( 13 PRO 1) 4.31843015 +1 -3.30805682 +1 4.81009182 +1 0.1803 H( 14 PRO 1) 1.82231158 +1 -3.92106817 +1 3.74401411 +1 0.1815 H( 15 PRO 1) 2.39331596 +1 -4.70704965 +1 5.25067172 +1 0.1820 H( 16 PRO* 1) 0.57509479 +1 -3.69602751 +1 6.22843068 +1 0.2573 N( 17 PHE* 2) 1.76672968 +1 0.58423854 +1 5.85939583 +1 -0.4247 C( 18 PHE* 2) 1.40000933 +1 1.82782926 +1 5.13228316 +1 -0.0340 C( 19 PHE* 2) 0.91389987 +1 1.48958763 +1 3.70192854 +1 0.5798 O( 20 PHE* 2) 1.20190217 +1 0.45400692 +1 3.12105903 +1 -0.5694 C( 21 PHE 2) 2.61442792 +1 2.77084333 +1 5.04298697 +1 -0.3410 C( 22 PHE 2) 2.45992984 +1 3.93808172 +1 5.97860938 +1 0.0471 C( 23 PHE 2) 1.44511812 +1 4.88005107 +1 5.74714717 +1 -0.2097 C( 24 PHE 2) 3.31831112 +1 4.08870204 +1 7.07453824 +1 -0.2044 C( 25 PHE 2) 1.28403852 +1 5.95856349 +1 6.61902604 +1 -0.0946 C( 26 PHE 2) 3.15555104 +1 5.17544236 +1 7.94037001 +1 -0.0978 C( 27 PHE 2) 2.13695786 +1 6.10599080 +1 7.71851863 +1 -0.1557 H( 28 PHE* 2) 2.67721552 +1 0.59532397 +1 6.32107835 +1 0.2854 H( 29 PHE* 2) 0.55762659 +1 2.30652570 +1 5.71382996 +1 0.1874 H( 30 PHE 2) 3.56616547 +1 2.22964529 +1 5.22716144 +1 0.1631 H( 31 PHE 2) 2.75072046 +1 3.14758942 +1 3.99813946 +1 0.1984 H( 32 PHE 2) 0.78994887 +1 4.78416130 +1 4.88474626 +1 0.1421 H( 33 PHE 2) 4.11930114 +1 3.37576583 +1 7.25276825 +1 0.1470 H( 34 PHE 2) 0.49433544 +1 6.68923293 +1 6.43943490 +1 0.1542 H( 35 PHE 2) 3.82912875 +1 5.29739862 +1 8.78930699 +1 0.1526 H( 36 PHE 2) 2.00959736 +1 6.94967825 +1 8.39704724 +1 0.1607 N( 37 CYS* 3) 0.12836620 +1 2.49117886 +1 3.16072488 +1 -0.4615 C( 38 CYS* 3) -0.36128444 +1 2.38671996 +1 1.77289637 +1 -0.0302 C( 39 CYS* 3) 0.83591386 +1 2.06975173 +1 0.84589160 +1 0.5624 O( 40 CYS* 3) 2.00185712 +1 2.29535485 +1 1.09599454 +1 -0.5104 C( 41 CYS 3) -1.00245604 +1 3.68344644 +1 1.30266585 +1 -0.3815 S( 42 CYS 3) -2.47139324 +1 4.12571819 +1 2.25445852 +1 -0.0153 H( 43 CYS* 3) -0.09810386 +1 3.34671395 +1 3.66801216 +1 0.2960 H( 44 CYS* 3) -1.08241767 +1 1.50772772 +1 1.74054341 +1 0.2076 H( 45 CYS 3) -0.29599337 +1 4.54282493 +1 1.36669243 +1 0.1990 H( 46 CYS 3) -1.27408242 +1 3.62788897 +1 0.22424481 +1 0.1902 N( 47 ASN* 4) 0.43757040 +1 1.39822871 +1 -0.31460711 +1 -0.5191 C( 48 ASN* 4) 1.47340826 +1 0.95162853 +1 -1.26534953 +1 -0.0021 C( 49 ASN* 4) 0.99293292 +1 1.34298304 +1 -2.67271865 +1 0.5102 O( 50 ASN* 4) -0.09689455 +1 1.88809072 +1 -2.82679764 +1 -0.5687 C( 51 ASN 4) 1.61923529 +1 -0.57368178 +1 -1.11450477 +1 -0.4613 C( 52 ASN 4) 3.06050403 +1 -0.99833214 +1 -1.26060219 +1 0.6179 O( 53 ASN 4) 3.85993410 +1 -0.42694799 +1 -1.98336608 +1 -0.5429 N( 54 ASN 4) 3.43601026 +1 -2.14936143 +1 -0.56787839 +1 -0.5979 H( 55 ASN* 4) -0.50514830 +1 1.50854508 +1 -0.70845906 +1 0.2979 H( 56 ASN* 4) 2.45941286 +1 1.46067347 +1 -1.03918626 +1 0.2060 H( 57 ASN 4) 1.19698744 +1 -0.86833689 +1 -0.12337780 +1 0.2063 H( 58 ASN 4) 0.98798536 +1 -1.11428308 +1 -1.85561013 +1 0.1942 H( 59 ASN 4) 2.84765097 +1 -2.60792364 +1 0.10137073 +1 0.2596 H( 60 ASN 4) 4.39468355 +1 -2.46596328 +1 -0.61020737 +1 0.2840 N( 61 ALA* 5) 1.77958893 +1 0.93331935 +1 -3.72473329 +1 -0.4824 C( 62 ALA* 5) 1.38803480 +1 1.21743270 +1 -5.12912065 +1 0.0086 C( 63 ALA* 5) -0.04040233 +1 0.73810175 +1 -5.52259397 +1 0.5749 O( 64 ALA* 5) -0.51740944 +1 1.12311343 +1 -6.56498318 +1 -0.4870 C( 65 ALA 5) 2.37413049 +1 0.54090711 +1 -6.07412624 +1 -0.5051 H( 66 ALA* 5) 2.70933500 +1 0.51758025 +1 -3.56387786 +1 0.3147 H( 67 ALA* 5) 1.38541337 +1 2.33622557 +1 -5.28402164 +1 0.1781 H( 68 ALA 5) 2.31084768 +1 -0.55433816 +1 -6.03762217 +1 0.1691 H( 69 ALA 5) 2.16985947 +1 0.83805924 +1 -7.11716960 +1 0.1941 H( 70 ALA 5) 3.41392393 +1 0.82474870 +1 -5.86423677 +1 0.1758 N( 71 PHE* 6) -0.63333422 +1 -0.23508425 +1 -4.68770914 +1 -0.5359 C( 72 PHE* 6) -1.99989505 +1 -0.78234226 +1 -4.91906759 +1 -0.0120 C( 73 PHE* 6) -2.21753198 +1 -2.05242118 +1 -4.05700035 +1 0.5498 O( 74 PHE* 6) -3.29819857 +1 -2.59700353 +1 -3.97050805 +1 -0.5015 C( 75 PHE 6) -2.23895323 +1 -1.15458507 +1 -6.39413397 +1 -0.3060 C( 76 PHE 6) -3.21859902 +1 -0.20531854 +1 -7.03204721 +1 0.0464 C( 77 PHE 6) -4.55019808 +1 -0.18431305 +1 -6.58996539 +1 -0.2051 C( 78 PHE 6) -2.80640841 +1 0.65497133 +1 -8.05785254 +1 -0.1580 C( 79 PHE 6) -5.46182339 +1 0.69520124 +1 -7.17657816 +1 -0.1230 C( 80 PHE 6) -3.72550734 +1 1.52903777 +1 -8.64439085 +1 -0.1269 C( 81 PHE 6) -5.05224243 +1 1.55078259 +1 -8.20527163 +1 -0.1578 H( 82 PHE* 6) -0.45345464 +1 -0.12623389 +1 -3.68452637 +1 0.2636 H( 83 PHE* 6) -2.77387222 +1 -0.03339338 +1 -4.57626178 +1 0.1770 H( 84 PHE 6) -1.27700078 +1 -1.15970950 +1 -6.95101531 +1 0.1733 H( 85 PHE 6) -2.62821848 +1 -2.19214732 +1 -6.48149877 +1 0.1682 H( 86 PHE 6) -4.87149903 +1 -0.85605553 +1 -5.79488554 +1 0.1558 H( 87 PHE 6) -1.76315662 +1 0.66400521 +1 -8.37922625 +1 0.1653 H( 88 PHE 6) -6.49459312 +1 0.71194400 +1 -6.83359445 +1 0.1446 H( 89 PHE 6) -3.40178203 +1 2.19580865 +1 -9.44205680 +1 0.1466 H( 90 PHE 6) -5.76577291 +1 2.23274100 +1 -8.66266536 +1 0.1480 N( 91 THR* 7) -1.10658228 +1 -2.52354606 +1 -3.33969807 +1 -0.5237 C( 92 THR* 7) -1.12564474 +1 -3.76156626 +1 -2.54722661 +1 -0.0936 C( 93 THR* 7) -1.49618384 +1 -3.38179481 +1 -1.09075539 +1 0.5782 O( 94 THR* 7) -2.61011375 +1 -3.51089545 +1 -0.64587650 +1 -0.4617 C( 95 THR 7) 0.22142081 +1 -4.52671027 +1 -2.69887906 +1 0.1966 O( 96 THR 7) 0.39344631 +1 -5.21057090 +1 -1.43899778 +1 -0.5913 C( 97 THR 7) 1.45074610 +1 -3.64399715 +1 -2.88711079 +1 -0.5570 H( 98 THR* 7) -0.18566863 +1 -2.10450340 +1 -3.47650792 +1 0.2809 H( 99 THR* 7) -1.97380443 +1 -4.42511099 +1 -2.90535977 +1 0.2102 H( 100 THR 7) 0.13726934 +1 -5.27011603 +1 -3.52221494 +1 0.1298 H( 101 THR 7) 0.79834335 +1 -6.09022508 +1 -1.57538367 +1 0.3299 H( 102 THR 7) 1.59944792 +1 -2.99918626 +1 -2.01341113 +1 0.1630 H( 103 THR 7) 2.36688702 +1 -4.23730335 +1 -2.99586771 +1 0.1835 H( 104 THR 7) 1.38951186 +1 -3.00696924 +1 -3.78184399 +1 0.1782 N( 105 GLY* 8) -0.46447991 +1 -2.71902212 +1 -0.36411530 +1 -0.5141 C( 106 GLY* 8) -0.68182904 +1 -2.33885477 +1 1.05202073 +1 -0.2571 C( 107 GLY* 8) -2.05841066 +1 -1.71783021 +1 1.33406941 +1 0.6128 O( 108 GLY* 8) -2.81569720 +1 -2.19987181 +1 2.14744679 +1 -0.4939 H( 109 GLY* 8) 0.47947380 +1 -3.10010827 +1 -0.52138522 +1 0.2685 H( 110 GLY* 8) -0.58913025 +1 -3.21824310 +1 1.73074104 +1 0.1565 H( 111 GLY* 8) 0.10495521 +1 -1.59108618 +1 1.33261538 +1 0.1764 N( 112 CYS* 9) -2.29097876 +1 -0.45298593 +1 0.74698738 +1 -0.5021 C( 113 CYS* 9) -3.63734158 +1 0.14998656 +1 0.89942272 +1 0.0024 C( 114 CYS* 9) -4.61069493 +1 -0.41283185 +1 -0.15347878 +1 0.5692 O( 115 CYS* 9) -5.73213439 +1 -0.79914502 +1 0.02491346 +1 -0.4386 C( 116 CYS 9) -3.58382582 +1 1.67328157 +1 0.76665375 +1 -0.3481 S( 117 CYS 9) -3.50078302 +1 2.35609434 +1 2.44710494 +1 -0.0081 H( 118 CYS* 9) -1.81621920 +1 -0.23462166 +1 -0.13177915 +1 0.2793 H( 119 CYS* 9) -4.05344286 +1 -0.17161851 +1 1.91113611 +1 0.2143 H( 120 CYS 9) -2.72404494 +1 1.99825421 +1 0.14778960 +1 0.1731 H( 121 CYS 9) -4.47581576 +1 2.07633697 +1 0.24071328 +1 0.1963 O( 122 CYS 9) -4.03390369 +1 -0.40914660 +1 -1.40069675 +1 -0.5498 H( 123 CYS 9) -4.59856139 +1 -0.88445792 +1 -2.08420746 +1 0.3665