USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 130 hydrogens (27 hets) HEADER VENOM 06-OCT-97 1AWY TITLE NMR STRUCTURE OF CALCIUM BOUND CONFORMER OF CONANTOKIN G, TITLE 2 MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: CONANTOXIN G; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CONUS GEOGRAPHUS; SOURCE 3 ORGANISM_COMMON: GEOGRAPHY CONE; SOURCE 4 ORGANISM_TAXID: 6491 KEYWDS GAMMA-CARBOXYGLUTAMIC ACID, CONANTOKIN G, CONOTOXIN, KEYWDS 2 CALCIUM BOUND, VENOM EXPDTA SOLUTION NMR AUTHOR A.C.RIGBY,J.D.BALEJA,L.LEPING,L.G.PEDERSEN,B.C.FURIE,B.FURIE REVDAT 2 24-FEB-09 1AWY 1 VERSN REVDAT 1 08-APR-98 1AWY 0 JRNL AUTH A.C.RIGBY,J.D.BALEJA,L.LI,L.G.PEDERSEN,B.C.FURIE, JRNL AUTH 2 B.FURIE JRNL TITL ROLE OF GAMMA-CARBOXYGLUTAMIC ACID IN THE JRNL TITL 2 CALCIUM-INDUCED STRUCTURAL TRANSITION OF JRNL TITL 3 CONANTOKIN G, A CONOTOXIN FROM THE MARINE SNAIL JRNL TITL 4 CONUS GEOGRAPHUS. JRNL REF BIOCHEMISTRY V. 36 15677 1997 JRNL REFN ISSN 0006-2960 JRNL PMID 9398296 JRNL DOI 10.1021/BI9718550 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DGII REMARK 3 AUTHORS : HAVEL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1AWY COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 5.60 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : TOCSY, NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : AMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : INSIGHT II II REMARK 210 METHOD USED : DG REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 25 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL 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 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 GLU A 2 CD GLU A 2 OE1 0.109 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 ARG A 13 NE - CZ - NH1 ANGL. DEV. = 4.1 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 SER A 16 172.19 -51.04 REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: CA1 REMARK 800 EVIDENCE_CODE: UNKNOWN REMARK 800 SITE_DESCRIPTION: CALCIUM BINDING SITE. REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 A 18 DBREF 1AWY A 1 17 UNP P07231 CXKG_CONGE 81 97 SEQADV 1AWY CGU A 3 UNP P07231 GLU 83 MODIFIED RESIDUE SEQADV 1AWY CGU A 4 UNP P07231 GLU 84 MODIFIED RESIDUE SEQADV 1AWY CGU A 7 UNP P07231 GLU 87 MODIFIED RESIDUE SEQADV 1AWY CGU A 10 UNP P07231 GLU 90 MODIFIED RESIDUE SEQADV 1AWY CGU A 14 UNP P07231 GLU 94 MODIFIED RESIDUE SEQRES 1 A 18 GLY GLU CGU CGU LEU GLN CGU ASN GLN CGU LEU ILE ARG SEQRES 2 A 18 CGU LYS SER ASN NH2 MODRES 1AWY CGU A 3 GLU GAMMA-CARBOXY-GLUTAMIC ACID MODRES 1AWY CGU A 4 GLU GAMMA-CARBOXY-GLUTAMIC ACID MODRES 1AWY CGU A 7 GLU GAMMA-CARBOXY-GLUTAMIC ACID MODRES 1AWY CGU A 10 GLU GAMMA-CARBOXY-GLUTAMIC ACID MODRES 1AWY CGU A 14 GLU GAMMA-CARBOXY-GLUTAMIC ACID HET CGU A 3 17 HET CGU A 4 17 HET CGU A 7 17 HET CGU A 10 17 HET CGU A 14 17 HET NH2 A 18 3 HETNAM CGU GAMMA-CARBOXY-GLUTAMIC ACID HETNAM NH2 AMINO GROUP FORMUL 1 CGU 5(C6 H9 N O6) FORMUL 1 NH2 H2 N HELIX 1 1 GLN A 9 ARG A 13 5 5 LINK N CGU A 3 C GLU A 2 1555 1555 1.33 LINK C CGU A 3 N CGU A 4 1555 1555 1.33 LINK C CGU A 4 N LEU A 5 1555 1555 1.33 LINK N CGU A 7 C GLN A 6 1555 1555 1.33 LINK C CGU A 7 N ASN A 8 1555 1555 1.33 LINK N CGU A 10 C GLN A 9 1555 1555 1.34 LINK C CGU A 10 N LEU A 11 1555 1555 1.33 LINK N CGU A 14 C ARG A 13 1555 1555 1.33 LINK C CGU A 14 N LYS A 15 1555 1555 1.33 LINK N NH2 A 18 C ASN A 17 1555 1555 1.33 SITE *** CA1 4 CGU A 3 CGU A 4 CGU A 7 CGU A 10 SITE *** AC1 1 ASN A 17 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 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 3 CGUHE12 : A 3 CGUOE12 : A 3 CGU CD1 :(short bond) USER MOD NoAdj-H: A 3 CGU HN2 : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 3 CGU H : A 3 CGU N : A 2 GLU C :(H bumps) USER MOD NoAdj-H: A 4 CGUHE12 : A 4 CGUOE12 : A 4 CGU CD1 :(short bond) USER MOD NoAdj-H: A 4 CGU H : A 4 CGU N : A 3 CGU C :(H bumps) USER MOD NoAdj-H: A 7 CGUHE12 : A 7 CGUOE12 : A 7 CGU CD1 :(short bond) USER MOD NoAdj-H: A 7 CGU HN2 : A 7 CGU N : A 6 GLN C :(H bumps) USER MOD NoAdj-H: A 7 CGU H : A 7 CGU N : A 6 GLN C :(H bumps) USER MOD NoAdj-H: A 10 CGU HN2 : A 10 CGU N : A 9 GLN C :(H bumps) USER MOD NoAdj-H: A 10 CGU H : A 10 CGU N : A 9 GLN C :(H bumps) USER MOD NoAdj-H: A 14 CGUHE12 : A 14 CGUOE12 : A 14 CGU CD1 :(short bond) USER MOD NoAdj-H: A 14 CGU HN2 : A 14 CGU N : A 13 ARG C :(H bumps) USER MOD NoAdj-H: A 14 CGU H : A 14 CGU N : A 13 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 CGUOE22 : rot 165:sc= -0.133 USER MOD Single : A 4 CGUOE22 : rot -33:sc= 0.23 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=-0.086) USER MOD Single : A 7 CGUOE22 : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0165 X(o=-0.016,f=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 CGUOE12 : rot 119:sc= 0.198 USER MOD Single : A 10 CGUOE22 : rot 158:sc= -0.33 USER MOD Single : A 14 CGUOE22 : rot 53:sc= 0.122 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot -78:sc= 1.25 USER MOD Single : A 17 ASN : amide:sc= -0.238 X(o=-0.24,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.244 2.671 11.641 1.00 0.00 N ATOM 2 CA GLY A 1 10.324 1.218 11.518 1.00 0.00 C ATOM 3 C GLY A 1 10.192 0.788 10.077 1.00 0.00 C ATOM 4 O GLY A 1 11.114 0.916 9.266 1.00 0.00 O ATOM 0 H1 GLY A 1 10.337 2.940 12.641 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.011 3.109 11.091 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.327 3.000 11.278 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.275 0.867 11.920 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.536 0.755 12.113 1.00 0.00 H new ATOM 10 N GLU A 2 9.020 0.259 9.731 1.00 0.00 N ATOM 11 CA GLU A 2 8.815 -0.328 8.410 1.00 0.00 C ATOM 12 C GLU A 2 7.508 0.131 7.807 1.00 0.00 C ATOM 13 O GLU A 2 6.646 -0.667 7.425 1.00 0.00 O ATOM 14 CB GLU A 2 8.848 -1.876 8.553 1.00 0.00 C ATOM 15 CG GLU A 2 10.224 -2.595 8.729 1.00 0.00 C ATOM 16 CD GLU A 2 10.467 -3.889 7.933 1.00 0.00 C ATOM 17 OE1 GLU A 2 9.321 -4.507 7.538 1.00 0.00 O ATOM 18 OE2 GLU A 2 11.589 -4.312 7.686 1.00 0.00 O ATOM 0 H GLU A 2 8.204 0.225 10.342 1.00 0.00 H new ATOM 0 HA GLU A 2 9.608 -0.002 7.737 1.00 0.00 H new ATOM 0 HB2 GLU A 2 8.228 -2.140 9.410 1.00 0.00 H new ATOM 0 HB3 GLU A 2 8.368 -2.298 7.670 1.00 0.00 H new ATOM 0 HG2 GLU A 2 11.008 -1.886 8.463 1.00 0.00 H new ATOM 0 HG3 GLU A 2 10.348 -2.825 9.787 1.00 0.00 H new HETATM 25 N CGU A 3 7.357 1.446 7.679 1.00 0.00 N HETATM 26 CA CGU A 3 6.099 2.025 7.210 1.00 0.00 C HETATM 27 C CGU A 3 6.074 2.141 5.703 1.00 0.00 C HETATM 28 O CGU A 3 5.009 2.216 5.079 1.00 0.00 O HETATM 29 CB CGU A 3 5.891 3.415 7.881 1.00 0.00 C HETATM 30 CG CGU A 3 6.099 4.673 6.980 1.00 0.00 C HETATM 31 CD1 CGU A 3 7.505 5.226 6.825 1.00 0.00 C HETATM 32 CD2 CGU A 3 5.226 5.849 7.455 1.00 0.00 C HETATM 33 OE11 CGU A 3 8.327 4.499 6.229 1.00 0.00 O HETATM 34 OE12 CGU A 3 7.802 6.352 7.268 1.00 0.00 O HETATM 35 OE21 CGU A 3 5.188 7.001 6.733 1.00 0.00 O HETATM 36 OE22 CGU A 3 4.493 5.734 8.594 1.00 0.00 O HETATM 0 HE22 CGU A 3 4.194 6.622 8.882 1.00 0.00 H new HETATM 0 HG CGU A 3 5.819 4.272 6.006 1.00 0.00 H new HETATM 0 HB3 CGU A 3 4.878 3.449 8.283 1.00 0.00 H new HETATM 0 HB2 CGU A 3 6.573 3.488 8.728 1.00 0.00 H new HETATM 0 HA CGU A 3 5.280 1.364 7.493 1.00 0.00 H new HETATM 42 N CGU A 4 7.254 2.204 5.095 1.00 0.00 N HETATM 43 CA CGU A 4 7.368 2.198 3.638 1.00 0.00 C HETATM 44 C CGU A 4 6.490 1.141 3.011 1.00 0.00 C HETATM 45 O CGU A 4 5.582 1.424 2.222 1.00 0.00 O HETATM 46 CB CGU A 4 8.853 1.975 3.229 1.00 0.00 C HETATM 47 CG CGU A 4 9.824 3.161 3.535 1.00 0.00 C HETATM 48 CD1 CGU A 4 10.112 4.160 2.429 1.00 0.00 C HETATM 49 CD2 CGU A 4 11.191 2.650 4.022 1.00 0.00 C HETATM 50 OE11 CGU A 4 10.700 5.209 2.764 1.00 0.00 O HETATM 51 OE12 CGU A 4 9.780 3.924 1.251 1.00 0.00 O HETATM 52 OE21 CGU A 4 11.534 1.346 3.840 1.00 0.00 O HETATM 53 OE22 CGU A 4 12.058 3.500 4.635 1.00 0.00 O HETATM 0 HE22 CGU A 4 11.966 4.396 4.249 1.00 0.00 H new HETATM 0 HN2 CGU A 4 7.795 2.870 5.646 1.00 0.00 H new HETATM 0 HG CGU A 4 9.255 3.700 4.292 1.00 0.00 H new HETATM 0 HB3 CGU A 4 9.222 1.086 3.740 1.00 0.00 H new HETATM 0 HB2 CGU A 4 8.889 1.766 2.160 1.00 0.00 H new HETATM 0 HA CGU A 4 7.028 3.166 3.270 1.00 0.00 H new ATOM 59 N LEU A 5 6.746 -0.116 3.365 1.00 0.00 N ATOM 60 CA LEU A 5 6.083 -1.236 2.701 1.00 0.00 C ATOM 61 C LEU A 5 4.659 -1.395 3.182 1.00 0.00 C ATOM 62 O LEU A 5 3.770 -1.839 2.449 1.00 0.00 O ATOM 63 CB LEU A 5 6.886 -2.552 2.909 1.00 0.00 C ATOM 64 CG LEU A 5 8.400 -2.553 2.571 1.00 0.00 C ATOM 65 CD1 LEU A 5 8.909 -3.995 2.432 1.00 0.00 C ATOM 66 CD2 LEU A 5 8.726 -1.765 1.291 1.00 0.00 C ATOM 0 H LEU A 5 7.401 -0.383 4.100 1.00 0.00 H new ATOM 0 HA LEU A 5 6.050 -1.019 1.633 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.779 -2.845 3.953 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.411 -3.329 2.310 1.00 0.00 H new ATOM 0 HG LEU A 5 8.907 -2.054 3.397 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.973 -3.984 2.195 1.00 0.00 H new ATOM 0 HD12 LEU A 5 8.752 -4.528 3.370 1.00 0.00 H new ATOM 0 HD13 LEU A 5 8.364 -4.498 1.633 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.799 -1.801 1.105 1.00 0.00 H new ATOM 0 HD22 LEU A 5 8.197 -2.207 0.447 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.413 -0.728 1.413 1.00 0.00 H new ATOM 78 N GLN A 6 4.433 -1.067 4.451 1.00 0.00 N ATOM 79 CA GLN A 6 3.076 -1.014 4.989 1.00 0.00 C ATOM 80 C GLN A 6 2.155 -0.250 4.068 1.00 0.00 C ATOM 81 O GLN A 6 0.975 -0.575 3.903 1.00 0.00 O ATOM 82 CB GLN A 6 3.122 -0.358 6.386 1.00 0.00 C ATOM 83 CG GLN A 6 3.683 -1.243 7.549 1.00 0.00 C ATOM 84 CD GLN A 6 2.735 -2.204 8.278 1.00 0.00 C ATOM 85 OE1 GLN A 6 1.700 -2.586 7.754 1.00 0.00 O ATOM 86 NE2 GLN A 6 3.018 -2.608 9.490 1.00 0.00 N ATOM 0 H GLN A 6 5.165 -0.835 5.122 1.00 0.00 H new ATOM 0 HA GLN A 6 2.681 -2.027 5.072 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.729 0.545 6.320 1.00 0.00 H new ATOM 0 HB3 GLN A 6 2.112 -0.045 6.651 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.504 -1.835 7.145 1.00 0.00 H new ATOM 0 HG3 GLN A 6 4.110 -0.573 8.295 1.00 0.00 H new ATOM 0 HE21 GLN A 6 3.878 -2.299 9.943 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.379 -3.232 9.982 1.00 0.00 H new HETATM 95 N CGU A 7 2.699 0.777 3.421 1.00 0.00 N HETATM 96 CA CGU A 7 1.881 1.699 2.638 1.00 0.00 C HETATM 97 C CGU A 7 1.719 1.234 1.210 1.00 0.00 C HETATM 98 O CGU A 7 0.687 1.472 0.566 1.00 0.00 O HETATM 99 CB CGU A 7 2.522 3.118 2.670 1.00 0.00 C HETATM 100 CG CGU A 7 2.367 3.905 4.012 1.00 0.00 C HETATM 101 CD1 CGU A 7 1.028 3.858 4.725 1.00 0.00 C HETATM 102 CD2 CGU A 7 2.703 5.395 3.825 1.00 0.00 C HETATM 103 OE11 CGU A 7 0.013 3.987 4.011 1.00 0.00 O HETATM 104 OE12 CGU A 7 0.965 3.689 5.958 1.00 0.00 O HETATM 105 OE21 CGU A 7 1.710 6.325 3.852 1.00 0.00 O HETATM 106 OE22 CGU A 7 3.992 5.782 3.632 1.00 0.00 O HETATM 0 HE22 CGU A 7 4.029 6.756 3.529 1.00 0.00 H new HETATM 0 HG CGU A 7 3.070 3.365 4.647 1.00 0.00 H new HETATM 0 HB3 CGU A 7 3.585 3.021 2.448 1.00 0.00 H new HETATM 0 HB2 CGU A 7 2.082 3.713 1.869 1.00 0.00 H new HETATM 0 HA CGU A 7 0.887 1.731 3.085 1.00 0.00 H new ATOM 112 N ASN A 8 2.720 0.525 0.696 1.00 0.00 N ATOM 113 CA ASN A 8 2.745 0.195 -0.730 1.00 0.00 C ATOM 114 C ASN A 8 1.641 -0.771 -1.088 1.00 0.00 C ATOM 115 O ASN A 8 1.028 -0.702 -2.157 1.00 0.00 O ATOM 116 CB ASN A 8 4.131 -0.406 -1.116 1.00 0.00 C ATOM 117 CG ASN A 8 5.072 0.480 -1.939 1.00 0.00 C ATOM 118 OD1 ASN A 8 5.787 0.028 -2.821 1.00 0.00 O ATOM 119 ND2 ASN A 8 5.112 1.761 -1.688 1.00 0.00 N ATOM 0 H ASN A 8 3.513 0.172 1.232 1.00 0.00 H new ATOM 0 HA ASN A 8 2.583 1.114 -1.293 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.647 -0.685 -0.197 1.00 0.00 H new ATOM 0 HB3 ASN A 8 3.957 -1.325 -1.675 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.733 2.367 -2.225 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.522 2.156 -0.955 1.00 0.00 H new ATOM 126 N GLN A 9 1.406 -1.740 -0.206 1.00 0.00 N ATOM 127 CA GLN A 9 0.375 -2.750 -0.443 1.00 0.00 C ATOM 128 C GLN A 9 -1.010 -2.151 -0.362 1.00 0.00 C ATOM 129 O GLN A 9 -1.952 -2.598 -1.024 1.00 0.00 O ATOM 130 CB GLN A 9 0.548 -3.886 0.588 1.00 0.00 C ATOM 131 CG GLN A 9 0.132 -3.566 2.062 1.00 0.00 C ATOM 132 CD GLN A 9 -0.687 -4.601 2.844 1.00 0.00 C ATOM 133 OE1 GLN A 9 -1.824 -4.356 3.214 1.00 0.00 O ATOM 134 NE2 GLN A 9 -0.176 -5.779 3.100 1.00 0.00 N ATOM 0 H GLN A 9 1.911 -1.848 0.674 1.00 0.00 H new ATOM 0 HA GLN A 9 0.489 -3.150 -1.450 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.032 -4.744 0.249 1.00 0.00 H new ATOM 0 HB3 GLN A 9 1.595 -4.189 0.588 1.00 0.00 H new ATOM 0 HG2 GLN A 9 1.044 -3.373 2.627 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -0.438 -2.637 2.049 1.00 0.00 H new ATOM 0 HE21 GLN A 9 0.773 -6.000 2.798 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.727 -6.476 3.602 1.00 0.00 H new HETATM 143 N CGU A 10 -1.144 -1.088 0.436 1.00 0.00 N HETATM 144 CA CGU A 10 -2.397 -0.336 0.471 1.00 0.00 C HETATM 145 C CGU A 10 -2.602 0.432 -0.814 1.00 0.00 C HETATM 146 O CGU A 10 -3.722 0.822 -1.167 1.00 0.00 O HETATM 147 CB CGU A 10 -2.432 0.638 1.685 1.00 0.00 C HETATM 148 CG CGU A 10 -3.133 2.016 1.409 1.00 0.00 C HETATM 149 CD1 CGU A 10 -2.928 3.141 2.406 1.00 0.00 C HETATM 150 CD2 CGU A 10 -4.655 1.852 1.255 1.00 0.00 C HETATM 151 OE11 CGU A 10 -2.846 4.295 1.937 1.00 0.00 O HETATM 152 OE12 CGU A 10 -2.867 2.909 3.630 1.00 0.00 O HETATM 153 OE21 CGU A 10 -5.308 0.883 1.951 1.00 0.00 O HETATM 154 OE22 CGU A 10 -5.346 2.678 0.424 1.00 0.00 O HETATM 0 HE22 CGU A 10 -6.189 2.251 0.165 1.00 0.00 H new HETATM 0 HE12 CGU A 10 -1.992 3.187 3.973 1.00 0.00 H new HETATM 0 HG CGU A 10 -2.624 2.319 0.494 1.00 0.00 H new HETATM 0 HB3 CGU A 10 -2.944 0.146 2.512 1.00 0.00 H new HETATM 0 HB2 CGU A 10 -1.409 0.826 2.010 1.00 0.00 H new HETATM 0 HA CGU A 10 -3.209 -1.055 0.581 1.00 0.00 H new ATOM 160 N LEU A 11 -1.510 0.706 -1.520 1.00 0.00 N ATOM 161 CA LEU A 11 -1.606 1.306 -2.852 1.00 0.00 C ATOM 162 C LEU A 11 -2.077 0.315 -3.894 1.00 0.00 C ATOM 163 O LEU A 11 -2.704 0.679 -4.893 1.00 0.00 O ATOM 164 CB LEU A 11 -0.240 1.927 -3.262 1.00 0.00 C ATOM 165 CG LEU A 11 -0.210 2.848 -4.514 1.00 0.00 C ATOM 166 CD1 LEU A 11 -0.878 4.210 -4.262 1.00 0.00 C ATOM 167 CD2 LEU A 11 1.234 3.058 -4.988 1.00 0.00 C ATOM 0 H LEU A 11 -0.558 0.526 -1.200 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.356 2.095 -2.802 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.135 2.501 -2.415 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.462 1.111 -3.430 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.783 2.342 -5.291 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.829 4.813 -5.169 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.921 4.058 -3.984 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.359 4.726 -3.455 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.239 3.705 -5.865 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.815 3.523 -4.191 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.676 2.095 -5.245 1.00 0.00 H new ATOM 179 N ILE A 12 -1.814 -0.964 -3.645 1.00 0.00 N ATOM 180 CA ILE A 12 -2.366 -2.024 -4.486 1.00 0.00 C ATOM 181 C ILE A 12 -3.850 -2.180 -4.249 1.00 0.00 C ATOM 182 O ILE A 12 -4.617 -2.587 -5.127 1.00 0.00 O ATOM 183 CB ILE A 12 -1.585 -3.386 -4.282 1.00 0.00 C ATOM 184 CG1 ILE A 12 -0.036 -3.272 -4.462 1.00 0.00 C ATOM 185 CG2 ILE A 12 -2.101 -4.529 -5.209 1.00 0.00 C ATOM 186 CD1 ILE A 12 0.741 -4.601 -4.523 1.00 0.00 C ATOM 0 H ILE A 12 -1.229 -1.291 -2.876 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.231 -1.736 -5.529 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.792 -3.635 -3.241 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.162 -2.717 -5.379 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.362 -2.680 -3.638 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.526 -5.436 -5.022 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -3.154 -4.718 -5.002 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.983 -4.233 -6.251 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.804 -4.396 -4.649 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.586 -5.156 -3.598 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.383 -5.193 -5.365 1.00 0.00 H new ATOM 198 N ARG A 13 -4.287 -1.816 -3.048 1.00 0.00 N ATOM 199 CA ARG A 13 -5.712 -1.786 -2.717 1.00 0.00 C ATOM 200 C ARG A 13 -6.429 -0.709 -3.494 1.00 0.00 C ATOM 201 O ARG A 13 -7.587 -0.853 -3.896 1.00 0.00 O ATOM 202 CB ARG A 13 -5.853 -1.567 -1.186 1.00 0.00 C ATOM 203 CG ARG A 13 -6.030 -2.900 -0.393 1.00 0.00 C ATOM 204 CD ARG A 13 -4.719 -3.667 -0.199 1.00 0.00 C ATOM 205 NE ARG A 13 -5.040 -5.109 -0.034 1.00 0.00 N ATOM 206 CZ ARG A 13 -5.523 -5.671 1.065 1.00 0.00 C ATOM 207 NH1 ARG A 13 -5.701 -5.047 2.192 1.00 0.00 N ATOM 208 NH2 ARG A 13 -5.834 -6.918 1.007 1.00 0.00 N ATOM 0 H ARG A 13 -3.674 -1.536 -2.283 1.00 0.00 H new ATOM 0 HA ARG A 13 -6.175 -2.733 -2.995 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -4.970 -1.045 -0.816 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.709 -0.920 -0.994 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.462 -2.680 0.583 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.741 -3.537 -0.920 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.063 -3.520 -1.057 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -4.187 -3.294 0.676 1.00 0.00 H new ATOM 0 HE ARG A 13 -4.874 -5.718 -0.835 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -5.464 -4.058 2.270 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -6.078 -5.546 2.997 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.706 -7.436 0.138 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.209 -7.389 1.830 1.00 0.00 H new HETATM 222 N CGU A 14 -5.754 0.423 -3.677 1.00 0.00 N HETATM 223 CA CGU A 14 -6.357 1.583 -4.330 1.00 0.00 C HETATM 224 C CGU A 14 -6.449 1.386 -5.824 1.00 0.00 C HETATM 225 O CGU A 14 -7.279 1.990 -6.512 1.00 0.00 O HETATM 226 CB CGU A 14 -5.526 2.857 -3.998 1.00 0.00 C HETATM 227 CG CGU A 14 -5.505 3.272 -2.491 1.00 0.00 C HETATM 228 CD1 CGU A 14 -6.814 3.682 -1.839 1.00 0.00 C HETATM 229 CD2 CGU A 14 -4.520 4.427 -2.240 1.00 0.00 C HETATM 230 OE11 CGU A 14 -7.118 4.891 -1.913 1.00 0.00 O HETATM 231 OE12 CGU A 14 -7.526 2.845 -1.253 1.00 0.00 O HETATM 232 OE21 CGU A 14 -3.591 4.324 -1.251 1.00 0.00 O HETATM 233 OE22 CGU A 14 -4.576 5.551 -3.003 1.00 0.00 O HETATM 0 HE22 CGU A 14 -5.491 5.903 -3.000 1.00 0.00 H new HETATM 0 HG CGU A 14 -5.212 2.330 -2.027 1.00 0.00 H new HETATM 0 HB3 CGU A 14 -4.499 2.696 -4.327 1.00 0.00 H new HETATM 0 HB2 CGU A 14 -5.921 3.689 -4.581 1.00 0.00 H new HETATM 0 HA CGU A 14 -7.372 1.704 -3.952 1.00 0.00 H new ATOM 239 N LYS A 15 -5.562 0.553 -6.364 1.00 0.00 N ATOM 240 CA LYS A 15 -5.668 0.149 -7.766 1.00 0.00 C ATOM 241 C LYS A 15 -7.071 -0.295 -8.118 1.00 0.00 C ATOM 242 O LYS A 15 -7.474 -0.304 -9.285 1.00 0.00 O ATOM 243 CB LYS A 15 -4.651 -0.988 -8.058 1.00 0.00 C ATOM 244 CG LYS A 15 -3.165 -0.579 -7.914 1.00 0.00 C ATOM 245 CD LYS A 15 -2.743 0.675 -8.683 1.00 0.00 C ATOM 246 CE LYS A 15 -2.978 1.921 -7.819 1.00 0.00 C ATOM 247 NZ LYS A 15 -2.515 3.114 -8.550 1.00 0.00 N ATOM 0 H LYS A 15 -4.772 0.149 -5.861 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.437 1.014 -8.387 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.852 -1.819 -7.382 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.817 -1.354 -9.071 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.951 -0.423 -6.857 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.545 -1.412 -8.245 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.691 0.606 -8.959 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.311 0.752 -9.610 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.037 2.016 -7.578 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.443 1.829 -6.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.673 3.961 -7.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.500 3.021 -8.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.045 3.203 -9.440 1.00 0.00 H new ATOM 261 N SER A 16 -7.825 -0.716 -7.104 1.00 0.00 N ATOM 262 CA SER A 16 -9.228 -1.070 -7.310 1.00 0.00 C ATOM 263 C SER A 16 -9.970 0.029 -8.035 1.00 0.00 C ATOM 264 O SER A 16 -9.469 1.140 -8.230 1.00 0.00 O ATOM 265 CB SER A 16 -9.910 -1.400 -5.958 1.00 0.00 C ATOM 266 OG SER A 16 -9.908 -0.245 -5.077 1.00 0.00 O ATOM 0 H SER A 16 -7.494 -0.819 -6.145 1.00 0.00 H new ATOM 0 HA SER A 16 -9.262 -1.960 -7.938 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.935 -1.726 -6.134 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.390 -2.229 -5.478 1.00 0.00 H new ATOM 0 HG SER A 16 -9.022 -0.145 -4.671 1.00 0.00 H new ATOM 272 N ASN A 17 -11.212 -0.261 -8.414 1.00 0.00 N ATOM 273 CA ASN A 17 -12.075 0.753 -9.013 1.00 0.00 C ATOM 274 C ASN A 17 -12.946 1.407 -7.965 1.00 0.00 C ATOM 275 O ASN A 17 -13.125 2.633 -7.954 1.00 0.00 O ATOM 276 CB ASN A 17 -12.942 0.101 -10.129 1.00 0.00 C ATOM 277 CG ASN A 17 -13.001 -1.430 -10.154 1.00 0.00 C ATOM 278 OD1 ASN A 17 -13.809 -2.063 -9.491 1.00 0.00 O ATOM 279 ND2 ASN A 17 -12.147 -2.080 -10.899 1.00 0.00 N ATOM 0 H ASN A 17 -11.641 -1.182 -8.318 1.00 0.00 H new ATOM 0 HA ASN A 17 -11.454 1.532 -9.455 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -13.960 0.478 -10.032 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -12.566 0.442 -11.094 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -12.162 -3.100 -10.921 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -11.465 -1.568 -11.459 1.00 0.00 H new HETATM 286 N NH2 A 18 -13.449 0.589 -7.049 1.00 0.00 N TER 289 NH2 A 18 CONECT 12 25 CONECT 25 12 26 37 CONECT 26 25 27 29 38 CONECT 27 26 28 42 CONECT 28 27 CONECT 29 26 30 39 40 CONECT 30 29 31 32 41 CONECT 31 30 33 34 CONECT 32 30 35 36 CONECT 33 31 CONECT 34 31 CONECT 35 32 CONECT 36 32 CONECT 37 25 CONECT 38 26 CONECT 39 29 CONECT 40 29 CONECT 41 30 CONECT 42 27 43 54 CONECT 43 42 44 46 55 CONECT 44 43 45 59 CONECT 45 44 CONECT 46 43 47 56 57 CONECT 47 46 48 49 58 CONECT 48 47 50 51 CONECT 49 47 52 53 CONECT 50 48 CONECT 51 48 CONECT 52 49 CONECT 53 49 CONECT 54 42 CONECT 55 43 CONECT 56 46 CONECT 57 46 CONECT 58 47 CONECT 59 44 CONECT 80 95 CONECT 95 80 96 107 CONECT 96 95 97 99 108 CONECT 97 96 98 112 CONECT 98 97 CONECT 99 96 100 109 110 CONECT 100 99 101 102 111 CONECT 101 100 103 104 CONECT 102 100 105 106 CONECT 103 101 CONECT 104 101 CONECT 105 102 CONECT 106 102 CONECT 107 95 CONECT 108 96 CONECT 109 99 CONECT 110 99 CONECT 111 100 CONECT 112 97 CONECT 128 143 CONECT 143 128 144 155 CONECT 144 143 145 147 156 CONECT 145 144 146 160 CONECT 146 145 CONECT 147 144 148 157 158 CONECT 148 147 149 150 159 CONECT 149 148 151 152 CONECT 150 148 153 154 CONECT 151 149 CONECT 152 149 CONECT 153 150 CONECT 154 150 CONECT 155 143 CONECT 156 144 CONECT 157 147 CONECT 158 147 CONECT 159 148 CONECT 160 145 CONECT 200 222 CONECT 222 200 223 234 CONECT 223 222 224 226 235 CONECT 224 223 225 239 CONECT 225 224 CONECT 226 223 227 236 237 CONECT 227 226 228 229 238 CONECT 228 227 230 231 CONECT 229 227 232 233 CONECT 230 228 CONECT 231 228 CONECT 232 229 CONECT 233 229 CONECT 234 222 CONECT 235 223 CONECT 236 226 CONECT 237 226 CONECT 238 227 CONECT 239 224 CONECT 274 286 CONECT 286 274 287 288 CONECT 287 286 CONECT 288 286 END