SUMMARY OF PM6 CALCULATION, Site No: 9705 MOPAC2012 (Version: 12.132M) Wed May 16 05:24:18 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_10).mop"0 SETUP PL MOZYME CARDIOACTIVE_PEPTIDE_(1V46)(Model_10) HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED FINAL H.O.F PLUS STRESS = -394.76340 KCAL/MOL = -1651.69008 KJ/MOL FINAL STRESS = 0.00000 KCAL/MOL = 0.00000 KJ/MOL HEAT OF FORMATION = -394.76340 KCAL/MOL = -1651.69008 KJ/MOL TOTAL DISTORTION = 230.18856 Angstroms AVERAGE DISTORTION = 1.87145 Angstroms per atom (all atoms) RMS DISTORTION = 2.08687 Angstroms per atom (all atoms) TOTAL ENERGY = -11560.84698 EV ELECTRONIC ENERGY = -168196.66679 EV CORE-CORE REPULSION = 156635.81981 EV GRADIENT NORM = 0.89717 DIPOLE = 8.41818 DEBYE NO. OF FILLED LEVELS = 179 CHARGE ON SYSTEM = 1 MOLECULAR WEIGHT = 958.092 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 90 H 36 19.51611 H 70 H 11 11.55844 H 121 H 60 10.66591 SCF CALCULATIONS = 845 COMPUTATION TIME = 18 MINUTES AND 53.575 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 OPT PM6 PDBOUT geo_ref="CARDIOACTIVE_PEPTIDE_(1V46)(Model_10).mop"0 SETUP PL MOZYME CARDIOACTIVE_PEPTIDE_(1V46)(Model_10) N( 1 PRO* 1) -0.15572915 +1 -2.53320195 +1 3.95186696 +1 -0.0410 C( 2 PRO* 1) 0.15718899 +1 -2.60702044 +1 5.44940054 +1 -0.1889 C( 3 PRO* 1) 0.43064483 +1 -1.17868323 +1 5.97644220 +1 0.5421 O( 4 PRO* 1) -0.37507854 +1 -0.61930951 +1 6.68357555 +1 -0.4431 C( 5 PRO 1) 1.31549276 +1 -3.60363951 +1 5.61267533 +1 -0.2746 C( 6 PRO 1) 1.75710179 +1 -4.01401012 +1 4.19811287 +1 -0.2722 C( 7 PRO 1) 0.58593111 +1 -3.68114863 +1 3.27461662 +1 -0.2181 H( 8 PRO* 1) 0.14112171 +1 -1.59693722 +1 3.53046538 +1 0.3057 H( 9 PRO* 1) -0.75357206 +1 -2.98590448 +1 5.99558946 +1 0.2043 H( 10 PRO 1) 2.15559829 +1 -3.18810166 +1 6.20240320 +1 0.1740 H( 11 PRO 1) 0.97787890 +1 -4.49024059 +1 6.19002752 +1 0.1741 H( 12 PRO 1) 2.67992885 +1 -3.48557003 +1 3.89112038 +1 0.1569 H( 13 PRO 1) 2.00990498 +1 -5.09330945 +1 4.15296750 +1 0.1769 H( 14 PRO 1) 0.89539474 +1 -3.38414656 +1 2.23715003 +1 0.2182 H( 15 PRO 1) -0.09806922 +1 -4.54974332 +1 3.13991142 +1 0.1837 H( 16 PRO* 1) -1.18630256 +1 -2.58802381 +1 3.76916483 +1 0.2849 N( 17 PHE* 2) 1.64995632 +1 -0.59445474 +1 5.59467283 +1 -0.4735 C( 18 PHE* 2) 1.68328439 +1 0.88362539 +1 5.45307932 +1 -0.0237 C( 19 PHE* 2) 1.14995020 +1 1.19645578 +1 4.03300602 +1 0.5445 O( 20 PHE* 2) 0.92296834 +1 0.27775983 +1 3.23577607 +1 -0.6591 C( 21 PHE 2) 3.11116574 +1 1.40925559 +1 5.66271537 +1 -0.3219 C( 22 PHE 2) 3.11306202 +1 2.88553876 +1 5.95879630 +1 0.0183 C( 23 PHE 2) 3.57734362 +1 3.79821025 +1 5.00091312 +1 -0.2073 C( 24 PHE 2) 2.65815852 +1 3.34866045 +1 7.20305186 +1 -0.1918 C( 25 PHE 2) 3.59309895 +1 5.16560435 +1 5.29271179 +1 -0.1171 C( 26 PHE 2) 2.67226734 +1 4.71634906 +1 7.48604080 +1 -0.1078 C( 27 PHE 2) 3.14113933 +1 5.62659382 +1 6.53255774 +1 -0.1519 H( 28 PHE* 2) 2.26139603 +1 -1.09130775 +1 4.94220717 +1 0.2757 H( 29 PHE* 2) 0.98532050 +1 1.33546980 +1 6.22273052 +1 0.2040 H( 30 PHE 2) 3.58315541 +1 0.86662491 +1 6.51662266 +1 0.1864 H( 31 PHE 2) 3.75517147 +1 1.17796700 +1 4.78920972 +1 0.1654 H( 32 PHE 2) 3.93627806 +1 3.44994788 +1 4.03109635 +1 0.1660 H( 33 PHE 2) 2.30417700 +1 2.64494857 +1 7.95631269 +1 0.1596 H( 34 PHE 2) 3.96725144 +1 5.87303820 +1 4.55189854 +1 0.1539 H( 35 PHE 2) 2.32226082 +1 5.07434217 +1 8.45547537 +1 0.1564 H( 36 PHE 2) 3.16063263 +1 6.69262057 +1 6.76060508 +1 0.1590 N( 37 CYS* 3) 0.87888703 +1 2.50867842 +1 3.72219329 +1 -0.4178 C( 38 CYS* 3) 0.25100755 +1 2.84121092 +1 2.42792715 +1 -0.0358 C( 39 CYS* 3) 1.32295157 +1 2.84934063 +1 1.29663717 +1 0.5581 O( 40 CYS* 3) 2.51625092 +1 2.99640531 +1 1.46701768 +1 -0.5254 C( 41 CYS 3) -0.45495786 +1 4.18695167 +1 2.46277628 +1 -0.3778 S( 42 CYS 3) -2.03028988 +1 4.17413117 +1 3.35904138 +1 0.0116 H( 43 CYS* 3) 1.19548699 +1 3.28541333 +1 4.31173675 +1 0.3073 H( 44 CYS* 3) -0.48560104 +1 2.00388837 +1 2.19806966 +1 0.2039 H( 45 CYS 3) 0.16577130 +1 4.97372263 +1 2.95103868 +1 0.1950 H( 46 CYS 3) -0.64055275 +1 4.56725455 +1 1.43480742 +1 0.1869 N( 47 ASN* 4) 0.73519133 +1 2.65576636 +1 0.04680745 +1 -0.5409 C( 48 ASN* 4) 1.44447425 +1 2.51487943 +1 -1.25017992 +1 0.0400 C( 49 ASN* 4) 0.40198137 +1 1.86897329 +1 -2.20665127 +1 0.5333 O( 50 ASN* 4) -0.62540680 +1 1.35160799 +1 -1.74781464 +1 -0.6531 C( 51 ASN 4) 2.72252898 +1 1.66823077 +1 -1.15782650 +1 -0.4806 C( 52 ASN 4) 3.67481994 +1 1.97618669 +1 -2.29605943 +1 0.6241 O( 53 ASN 4) 3.31335398 +1 2.42989395 +1 -3.37913108 +1 -0.5882 N( 54 ASN 4) 5.01135686 +1 1.69632672 +1 -2.08657424 +1 -0.5511 H( 55 ASN* 4) -0.28025403 +1 2.47263428 +1 -0.01100039 +1 0.3013 H( 56 ASN* 4) 1.71117476 +1 3.54757417 +1 -1.62395724 +1 0.1816 H( 57 ASN 4) 3.21914304 +1 1.87007258 +1 -0.17080649 +1 0.2286 H( 58 ASN 4) 2.49337289 +1 0.58087307 +1 -1.15006107 +1 0.1989 H( 59 ASN 4) 5.39048937 +1 1.40443468 +1 -1.20238992 +1 0.2754 H( 60 ASN 4) 5.68323152 +1 1.89858947 +1 -2.81869637 +1 0.2896 N( 61 ALA* 5) 0.62709135 +1 1.97640358 +1 -3.55080214 +1 -0.4385 C( 62 ALA* 5) -0.39092157 +1 1.54443616 +1 -4.53997748 +1 0.0179 C( 63 ALA* 5) -0.76025139 +1 0.04917787 +1 -4.35117199 +1 0.5667 O( 64 ALA* 5) 0.06585808 +1 -0.84306905 +1 -4.22997480 +1 -0.5685 C( 65 ALA 5) 0.13887199 +1 1.72346648 +1 -5.95695483 +1 -0.5125 H( 66 ALA* 5) 1.56736698 +1 2.25048388 +1 -3.92105705 +1 0.3405 H( 67 ALA* 5) -1.30119377 +1 2.19205156 +1 -4.38323867 +1 0.1592 H( 68 ALA 5) 1.03652892 +1 1.11334055 +1 -6.14842658 +1 0.1895 H( 69 ALA 5) -0.61082222 +1 1.43355895 +1 -6.70894961 +1 0.1842 H( 70 ALA 5) 0.40903993 +1 2.76941556 +1 -6.16629669 +1 0.1845 N( 71 PHE* 6) -2.13197722 +1 -0.19342186 +1 -4.31318930 +1 -0.4866 C( 72 PHE* 6) -2.74087040 +1 -1.53795391 +1 -4.42243067 +1 -0.0098 C( 73 PHE* 6) -2.47731943 +1 -2.35282779 +1 -3.13324285 +1 0.5558 O( 74 PHE* 6) -3.37795202 +1 -2.54384358 +1 -2.32468410 +1 -0.5762 C( 75 PHE 6) -2.30420658 +1 -2.29969594 +1 -5.68540725 +1 -0.3459 C( 76 PHE 6) -2.79505730 +1 -1.61257185 +1 -6.93179422 +1 0.0605 C( 77 PHE 6) -4.17030009 +1 -1.53778735 +1 -7.20123331 +1 -0.2120 C( 78 PHE 6) -1.87735668 +1 -1.04892809 +1 -7.82937305 +1 -0.2131 C( 79 PHE 6) -4.62091303 +1 -0.89483232 +1 -8.35649035 +1 -0.1005 C( 80 PHE 6) -2.33470149 +1 -0.41370882 +1 -8.98786735 +1 -0.1098 C( 81 PHE 6) -3.70507020 +1 -0.33047127 +1 -9.25078460 +1 -0.1625 H( 82 PHE* 6) -2.78839914 +1 0.57438414 +1 -4.46682157 +1 0.2863 H( 83 PHE* 6) -3.86322183 +1 -1.38775333 +1 -4.45947584 +1 0.1795 H( 84 PHE 6) -1.19787644 +1 -2.41300241 +1 -5.71084155 +1 0.1766 H( 85 PHE 6) -2.70088909 +1 -3.33925802 +1 -5.65183012 +1 0.1783 H( 86 PHE 6) -4.89027327 +1 -1.99252716 +1 -6.52282613 +1 0.1551 H( 87 PHE 6) -0.80812686 +1 -1.12110731 +1 -7.63864475 +1 0.1540 H( 88 PHE 6) -5.68999760 +1 -0.83938588 +1 -8.56478678 +1 0.1520 H( 89 PHE 6) -1.61969957 +1 0.01099268 +1 -9.69242636 +1 0.1490 H( 90 PHE 6) -4.05948680 +1 0.16410526 +1 -10.15468588 +1 0.1571 N( 91 THR* 7) -1.21263281 +1 -2.89223756 +1 -2.95816982 +1 -0.4721 C( 92 THR* 7) -0.89578983 +1 -3.70331129 +1 -1.77586216 +1 -0.1514 C( 93 THR* 7) -0.21375245 +1 -2.93570966 +1 -0.63511496 +1 0.5810 O( 94 THR* 7) 0.26784745 +1 -3.54013057 +1 0.32553103 +1 -0.6255 C( 95 THR 7) -0.04323371 +1 -4.95123908 +1 -2.19165210 +1 0.2402 O( 96 THR 7) -0.05160748 +1 -5.85929731 +1 -1.10030948 +1 -0.5518 C( 97 THR 7) 1.37473465 +1 -4.59826336 +1 -2.61085311 +1 -0.5716 H( 98 THR* 7) -0.42387344 +1 -2.60770193 +1 -3.56582721 +1 0.3198 H( 99 THR* 7) -1.86670183 +1 -4.09895363 +1 -1.32551569 +1 0.2217 H( 100 THR 7) -0.58354905 +1 -5.52110799 +1 -2.98772799 +1 0.1527 H( 101 THR 7) 0.40790859 +1 -5.47292049 +1 -0.30812352 +1 0.3326 H( 102 THR 7) 1.90953587 +1 -4.00527989 +1 -1.86049203 +1 0.1706 H( 103 THR 7) 1.96187295 +1 -5.51954059 +1 -2.75671972 +1 0.1902 H( 104 THR 7) 1.40737646 +1 -4.04914809 +1 -3.55881893 +1 0.1732 N( 105 GLY* 8) -0.14227422 +1 -1.54851707 +1 -0.68634983 +1 -0.4485 C( 106 GLY* 8) 0.17323066 +1 -0.79520184 +1 0.53845776 +1 -0.2259 C( 107 GLY* 8) -1.12480523 +1 -0.53516606 +1 1.31298731 +1 0.6125 O( 108 GLY* 8) -1.42248281 +1 -1.16199104 +1 2.32772801 +1 -0.6372 H( 109 GLY* 8) -0.56449634 +1 -1.00043804 +1 -1.44612138 +1 0.3068 H( 110 GLY* 8) 0.88243313 +1 -1.36514937 +1 1.18901478 +1 0.1932 H( 111 GLY* 8) 0.69411215 +1 0.15519049 +1 0.27970412 +1 0.1871 N( 112 CYS* 9) -1.93041908 +1 0.48903921 +1 0.82550096 +1 -0.4662 C( 113 CYS* 9) -3.32551873 +1 0.59760584 +1 1.31792765 +1 -0.0108 C( 114 CYS* 9) -4.30411569 +1 0.06914611 +1 0.25256152 +1 0.5711 O( 115 CYS* 9) -5.47982304 +1 0.30006683 +1 0.14586421 +1 -0.4659 C( 116 CYS 9) -3.65360773 +1 2.03717845 +1 1.70286627 +1 -0.3547 S( 117 CYS 9) -2.84272407 +1 2.31731278 +1 3.30143457 +1 -0.0110 H( 118 CYS* 9) -1.78104133 +1 0.82590005 +1 -0.14436622 +1 0.3109 H( 119 CYS* 9) -3.45578762 +1 -0.08832819 +1 2.21868614 +1 0.2068 H( 120 CYS 9) -3.34905060 +1 2.76912581 +1 0.93302851 +1 0.1819 H( 121 CYS 9) -4.75561413 +1 2.17077311 +1 1.81954656 +1 0.2068 O( 122 CYS 9) -3.63811463 +1 -0.77032557 +1 -0.58673575 +1 -0.5473 H( 123 CYS 9) -4.22980855 +1 -1.27235065 +1 -1.24826717 +1 0.3875