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_7).mop"0 SETUP PL MOZYME CARDIOACTIVE_PEPTIDE_(1V46)(Model_7) HERBERTS TEST WAS SATISFIED IN BFGS SCF FIELD WAS ACHIEVED FINAL H.O.F PLUS STRESS = -391.45712 KCAL/MOL = -1637.85658 KJ/MOL FINAL STRESS = 0.00000 KCAL/MOL = 0.00000 KJ/MOL HEAT OF FORMATION = -391.45712 KCAL/MOL = -1637.85658 KJ/MOL TOTAL DISTORTION = 233.72006 Angstroms AVERAGE DISTORTION = 1.90016 Angstroms per atom (all atoms) RMS DISTORTION = 2.11167 Angstroms per atom (all atoms) TOTAL ENERGY = -11560.69417 EV ELECTRONIC ENERGY = -167657.16078 EV CORE-CORE REPULSION = 156096.46661 EV GRADIENT NORM = 0.75081 DIPOLE = 7.43920 DEBYE NO. OF FILLED LEVELS = 179 CHARGE ON SYSTEM = 1 MOLECULAR WEIGHT = 958.092 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 90 H 36 21.77326 H 121 H 60 11.39284 O 96 H 45 10.92890 SCF CALCULATIONS = 4 COMPUTATION TIME = 7.479 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 7 CHARGE=1 OPT PM6 OPT PM6 PDBOUT geo_ref="CARDIOACTIVE_PEPTIDE_(1V46)(Model_7).mop"0 SETUP PL MOZYME CARDIOACTIVE_PEPTIDE_(1V46)(Model_7) N( 1 PRO* 1) -0.54278251 +1 -1.95023499 +1 4.06369371 +1 -0.0285 C( 2 PRO* 1) -0.00746083 +1 -1.87948744 +1 5.49560828 +1 -0.1860 C( 3 PRO* 1) 0.46048271 +1 -0.43550253 +1 5.78791565 +1 0.5419 O( 4 PRO* 1) -0.21417384 +1 0.29701537 +1 6.47903111 +1 -0.4639 C( 5 PRO 1) 1.05180392 +1 -2.98320346 +1 5.62168799 +1 -0.2757 C( 6 PRO 1) 0.96230776 +1 -3.84947158 +1 4.35260636 +1 -0.2694 C( 7 PRO 1) -0.23089583 +1 -3.34630592 +1 3.53794953 +1 -0.2258 H( 8 PRO* 1) -0.10284439 +1 -1.21221986 +1 3.43924245 +1 0.2961 H( 9 PRO* 1) -0.85698441 +1 -2.09036199 +1 6.20890162 +1 0.2052 H( 10 PRO 1) 2.07498381 +1 -2.58385988 +1 5.76294169 +1 0.1700 H( 11 PRO 1) 0.86453967 +1 -3.59131273 +1 6.53172394 +1 0.1766 H( 12 PRO 1) 1.90007686 +1 -3.79663718 +1 3.76522561 +1 0.1639 H( 13 PRO 1) 0.84032775 +1 -4.92198567 +1 4.60884342 +1 0.1735 H( 14 PRO 1) -0.01966985 +1 -3.29878277 +1 2.43395462 +1 0.2262 H( 15 PRO 1) -1.12040521 +1 -4.00402793 +1 3.65354928 +1 0.1787 H( 16 PRO* 1) -1.56957519 +1 -1.74649689 +1 4.02465404 +1 0.2823 N( 17 PHE* 2) 1.65617971 +1 -0.03782900 +1 5.19760464 +1 -0.4606 C( 18 PHE* 2) 1.91037047 +1 1.40769812 +1 4.99556830 +1 -0.0121 C( 19 PHE* 2) 1.22683789 +1 1.76068434 +1 3.65026123 +1 0.5417 O( 20 PHE* 2) 0.93859295 +1 0.87477910 +1 2.84289383 +1 -0.6347 C( 21 PHE 2) 3.41498602 +1 1.71073041 +1 4.91643681 +1 -0.3326 C( 22 PHE 2) 4.19709982 +1 1.04890689 +1 6.02182010 +1 0.0617 C( 23 PHE 2) 5.27392002 +1 0.20971325 +1 5.70103635 +1 -0.2145 C( 24 PHE 2) 3.86468286 +1 1.27438900 +1 7.36570364 +1 -0.1955 C( 25 PHE 2) 6.00902114 +1 -0.40309058 +1 6.72009575 +1 -0.1061 C( 26 PHE 2) 4.59964318 +1 0.65348947 +1 8.37901612 +1 -0.1025 C( 27 PHE 2) 5.67080108 +1 -0.18702750 +1 8.05909133 +1 -0.1619 H( 28 PHE* 2) 2.21129367 +1 -0.66714304 +1 4.61955371 +1 0.2863 H( 29 PHE* 2) 1.43392703 +1 1.97845853 +1 5.84540620 +1 0.1938 H( 30 PHE 2) 3.81990178 +1 1.41526301 +1 3.92392056 +1 0.1682 H( 31 PHE 2) 3.57532135 +1 2.81169561 +1 4.96860335 +1 0.1762 H( 32 PHE 2) 5.55364468 +1 0.04274919 +1 4.66331958 +1 0.1496 H( 33 PHE 2) 3.03720848 +1 1.93104040 +1 7.62765610 +1 0.1547 H( 34 PHE 2) 6.85190038 +1 -1.04720666 +1 6.46903321 +1 0.1499 H( 35 PHE 2) 4.33901726 +1 0.82945531 +1 9.42341942 +1 0.1533 H( 36 PHE 2) 6.24481322 +1 -0.66582669 +1 8.85215258 +1 0.1579 N( 37 CYS* 3) 0.91104466 +1 3.08229559 +1 3.40879293 +1 -0.4316 C( 38 CYS* 3) 0.20958666 +1 3.43166612 +1 2.15394001 +1 -0.0328 C( 39 CYS* 3) 1.22790967 +1 3.38503784 +1 0.97492485 +1 0.5548 O( 40 CYS* 3) 2.42419656 +1 3.56105891 +1 1.08943079 +1 -0.5226 C( 41 CYS 3) -0.45065361 +1 4.79740738 +1 2.20298976 +1 -0.3791 S( 42 CYS 3) -2.00305658 +1 4.84252449 +1 3.13857145 +1 0.0131 H( 43 CYS* 3) 1.22690427 +1 3.84531163 +1 4.00321090 +1 0.2934 H( 44 CYS* 3) -0.56575010 +1 2.61720664 +1 1.97906466 +1 0.2023 H( 45 CYS 3) 0.20657461 +1 5.56896839 +1 2.66612939 +1 0.1945 H( 46 CYS 3) -0.65113493 +1 5.17611959 +1 1.17629879 +1 0.1891 N( 47 ASN* 4) 0.60248790 +1 3.09627941 +1 -0.23659290 +1 -0.5352 C( 48 ASN* 4) 1.29900338 +1 2.83432486 +1 -1.52146549 +1 0.0380 C( 49 ASN* 4) 0.22838838 +1 2.17582246 +1 -2.43566586 +1 0.5350 O( 50 ASN* 4) -0.80727069 +1 1.70814644 +1 -1.94439632 +1 -0.6510 C( 51 ASN 4) 2.52768923 +1 1.92412564 +1 -1.36444756 +1 -0.4809 C( 52 ASN 4) 3.49347866 +1 2.08584518 +1 -2.52088928 +1 0.6255 O( 53 ASN 4) 3.16704216 +1 2.51400684 +1 -3.62481164 +1 -0.5867 N( 54 ASN 4) 4.80009120 +1 1.69239786 +1 -2.30044261 +1 -0.5529 H( 55 ASN* 4) -0.41058636 +1 2.90087086 +1 -0.25571891 +1 0.3002 H( 56 ASN* 4) 1.62379892 +1 3.82360434 +1 -1.96022265 +1 0.1838 H( 57 ASN 4) 3.04093716 +1 2.17583144 +1 -0.39811644 +1 0.2269 H( 58 ASN 4) 2.23461164 +1 0.85645437 +1 -1.26951844 +1 0.1984 H( 59 ASN 4) 5.15768615 +1 1.42011876 +1 -1.40135567 +1 0.2744 H( 60 ASN 4) 5.48408830 +1 1.80007883 +1 -3.04112321 +1 0.2894 N( 61 ALA* 5) 0.45512227 +1 2.21420921 +1 -3.78387596 +1 -0.4410 C( 62 ALA* 5) -0.56416264 +1 1.75820405 +1 -4.76062200 +1 0.0188 C( 63 ALA* 5) -0.97369179 +1 0.28633416 +1 -4.49261754 +1 0.5668 O( 64 ALA* 5) -0.16994450 +1 -0.62709285 +1 -4.37343345 +1 -0.5697 C( 65 ALA 5) -0.01278477 +1 1.84040649 +1 -6.17855952 +1 -0.5118 H( 66 ALA* 5) 1.40617079 +1 2.43851070 +1 -4.16118520 +1 0.3402 H( 67 ALA* 5) -1.45650581 +1 2.43930539 +1 -4.65350714 +1 0.1585 H( 68 ALA 5) 0.30792536 +1 2.86007866 +1 -6.43862037 +1 0.1840 H( 69 ALA 5) 0.85685247 +1 1.17920001 +1 -6.32656985 +1 0.1901 H( 70 ALA 5) -0.76812494 +1 1.54600881 +1 -6.92306657 +1 0.1843 N( 71 PHE* 6) -2.34802110 +1 0.09068806 +1 -4.38611230 +1 -0.4850 C( 72 PHE* 6) -2.99761463 +1 -1.23829982 +1 -4.38803716 +1 -0.0082 C( 73 PHE* 6) -2.72476619 +1 -1.96490247 +1 -3.04801567 +1 0.5559 O( 74 PHE* 6) -3.61095407 +1 -2.08274098 +1 -2.21047402 +1 -0.5767 C( 75 PHE 6) -2.60519002 +1 -2.10331230 +1 -5.59841618 +1 -0.3454 C( 76 PHE 6) -3.05649510 +1 -1.47218283 +1 -6.88846136 +1 0.0646 C( 77 PHE 6) -4.42384871 +1 -1.38479778 +1 -7.19143852 +1 -0.2125 C( 78 PHE 6) -2.10869360 +1 -0.97274783 +1 -7.79291740 +1 -0.2137 C( 79 PHE 6) -4.83646619 +1 -0.79454598 +1 -8.38825747 +1 -0.1011 C( 80 PHE 6) -2.52826319 +1 -0.38937256 +1 -8.99222398 +1 -0.1115 C( 81 PHE 6) -3.89065667 +1 -0.29461575 +1 -9.28985419 +1 -0.1627 H( 82 PHE* 6) -2.98864386 +1 0.87358776 +1 -4.52535403 +1 0.2868 H( 83 PHE* 6) -4.11535211 +1 -1.06073179 +1 -4.41645788 +1 0.1782 H( 84 PHE 6) -1.50613135 +1 -2.27743862 +1 -5.61501127 +1 0.1780 H( 85 PHE 6) -3.05777425 +1 -3.11489533 +1 -5.49711649 +1 0.1771 H( 86 PHE 6) -5.16678320 +1 -1.78868319 +1 -6.50593459 +1 0.1550 H( 87 PHE 6) -1.04536736 +1 -1.05500991 +1 -7.57410317 +1 0.1547 H( 88 PHE 6) -5.89936341 +1 -0.72970516 +1 -8.62325276 +1 0.1518 H( 89 PHE 6) -1.79014075 +1 -0.01510375 +1 -9.70142961 +1 0.1487 H( 90 PHE 6) -4.21597532 +1 0.15862809 +1 -10.22577245 +1 0.1569 N( 91 THR* 7) -1.46132927 +1 -2.50242344 +1 -2.85831245 +1 -0.4771 C( 92 THR* 7) -1.13832215 +1 -3.27694641 +1 -1.65449348 +1 -0.1484 C( 93 THR* 7) -0.48763027 +1 -2.46938366 +1 -0.52371126 +1 0.5818 O( 94 THR* 7) -0.06025500 +1 -3.04482633 +1 0.48007983 +1 -0.6321 C( 95 THR 7) -0.23748172 +1 -4.50476639 +1 -2.02869272 +1 0.2380 O( 96 THR 7) -0.26720790 +1 -5.40844914 +1 -0.93384711 +1 -0.5502 C( 97 THR 7) 1.18750941 +1 -4.11251229 +1 -2.38571164 +1 -0.5715 H( 98 THR* 7) -0.68302454 +1 -2.27458706 +1 -3.50383972 +1 0.3213 H( 99 THR* 7) -2.10280140 +1 -3.68938499 +1 -1.20823935 +1 0.2194 H( 100 THR 7) -0.72724108 +1 -5.09213901 +1 -2.84397613 +1 0.1530 H( 101 THR 7) 0.14629092 +1 -5.00528941 +1 -0.12536921 +1 0.3315 H( 102 THR 7) 1.79069500 +1 -5.01513489 +1 -2.57374628 +1 0.1889 H( 103 THR 7) 1.24172419 +1 -3.49920790 +1 -3.29270378 +1 0.1745 H( 104 THR 7) 1.69335526 +1 -3.56620776 +1 -1.58105379 +1 0.1712 N( 105 GLY* 8) -0.36230109 +1 -1.09094497 +1 -0.63793852 +1 -0.4474 C( 106 GLY* 8) -0.02558731 +1 -0.30212747 +1 0.55824997 +1 -0.2249 C( 107 GLY* 8) -1.31100644 +1 0.04446240 +1 1.31631061 +1 0.6169 O( 108 GLY* 8) -1.62013239 +1 -0.50262013 +1 2.37413243 +1 -0.6451 H( 109 GLY* 8) -0.76031325 +1 -0.56209527 +1 -1.42436916 +1 0.3073 H( 110 GLY* 8) 0.65820234 +1 -0.87467001 +1 1.23640136 +1 0.2003 H( 111 GLY* 8) 0.54103277 +1 0.61498394 +1 0.27578236 +1 0.1893 N( 112 CYS* 9) -2.09317004 +1 1.05256497 +1 0.76166844 +1 -0.4659 C( 113 CYS* 9) -3.47907910 +1 1.23740433 +1 1.25734520 +1 -0.0107 C( 114 CYS* 9) -4.48410002 +1 0.70157678 +1 0.22067013 +1 0.5709 O( 115 CYS* 9) -5.65335486 +1 0.96187892 +1 0.11458328 +1 -0.4638 C( 116 CYS 9) -3.74390171 +1 2.70292726 +1 1.58999568 +1 -0.3540 S( 117 CYS 9) -2.87132110 +1 3.01077120 +1 3.15154321 +1 -0.0113 H( 118 CYS* 9) -1.94419241 +1 1.31505452 +1 -0.23089702 +1 0.3103 H( 119 CYS* 9) -3.63101200 +1 0.59399071 +1 2.18587484 +1 0.2052 H( 120 CYS 9) -3.43535896 +1 3.39170975 +1 0.78309818 +1 0.1820 H( 121 CYS 9) -4.83585531 +1 2.88184578 +1 1.73289457 +1 0.2058 O( 122 CYS 9) -3.84845027 +1 -0.19089057 +1 -0.58778126 +1 -0.5468 H( 123 CYS 9) -4.45469629 +1 -0.70710355 +1 -1.22195779 +1 0.3867