HEADER RIBONUCLEIC ACID 18-AUG-88 DRBB09 TITLE VISUALIZATION OF DRUG-NUCLEIC ACID INTERACTIONS AT ATOMIC TITLE 2 RESOLUTION: IV. STRUCTURE OF AN AMINOACRIDINE-DINUCLEOSIDE TITLE 3 MONOPHOSPHATE CRYSTALLINE COMPLEX, 9-AMINOACRIDINE-5- TITLE 4 IODOCYTIDYLYL(3'-5') GUANOSINE COMPND MOL_ID: 1; COMPND 2 MOLECULE: RNA (5'-R(*(I)CP*G)-3'); COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS RIGHT HANDED RNA, DOUBLE HELIX, COMPLEXED WITH DRUG, KEYWDS 2 MODIFIED EXPDTA X-RAY DIFFRACTION AUTHOR T.D.SAKORE,B.S.REDDY,H.M.SOBELL REVDAT 3 19-AUG-02 1 REMARK REVDAT 2 21-SEP-01 5 REVDAT 1 18-AUG-88 0 JRNL AUTH T.D.SAKORE,B.S.REDDY,H.M.SOBELL JRNL TITL VISUALIZATION OF DRUG-NUCLEIC ACID INTERACTIONS AT JRNL TITL 2 ATOMIC RESOLUTION: IV. STRUCTURE OF AN JRNL TITL 3 AMINOACRIDINE-DINUCLEOSIDE MONOPHOSPHATE JRNL TITL 4 CRYSTALLINE COMPLEX, JRNL TITL 5 9-AMINOACRIDINE-5-IODOCYTIDYLYL(3'-5') GUANOSINE JRNL REF J.MOL.BIOL. V. 135 763 1979 JRNL REFN ASTM JMOBAK UK ISSN 0022-2836 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH T.D.SAKORE,S.C.JAIN,C.-C.TSAI,H.M.SOBELL REMARK 1 TITL MUTAGEN-NUCLEIC ACID INTERCALATIVE BINDING: REMARK 1 TITL 2 STRUCTURE OF A 9-AMINOACRIDINE: 5-IODOCYTIDYLYL REMARK 1 TITL 3 (3'-5')GUANOSINE CRYSTALLINE COMPLEX REMARK 1 REF PROC.NAT.ACAD.SCI.USA V. 74 188 1977 REMARK 1 REFN ASTM PNASA6 US ISSN 0027-8424 REMARK 1 REMARK 1 THE ANISOTROPIC U VALUES ARE MULTIPLIED BY 10^4 REMARK 2 REMARK 2 RESOLUTION. 1.30 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.30 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : NULL REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL REMARK 3 DATA CUTOFF HIGH (ABS(F)) : NULL REMARK 3 DATA CUTOFF LOW (ABS(F)) : NULL REMARK 3 COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 NUMBER OF REFLECTIONS : 2214 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 CROSS-VALIDATION METHOD : NULL REMARK 3 FREE R VALUE TEST SET SELECTION : NULL REMARK 3 R VALUE (WORKING SET) : 0.147 REMARK 3 FREE R VALUE : NULL REMARK 3 FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF FREE R VALUE : NULL REMARK 3 REMARK 3 FIT IN THE HIGHEST RESOLUTION BIN. REMARK 3 TOTAL NUMBER OF BINS USED : NULL REMARK 3 BIN RESOLUTION RANGE HIGH (A) : NULL REMARK 3 BIN RESOLUTION RANGE LOW (A) : NULL REMARK 3 BIN COMPLETENESS (WORKING+TEST) (%) : NULL REMARK 3 REFLECTIONS IN BIN (WORKING SET) : NULL REMARK 3 BIN R VALUE (WORKING SET) : NULL REMARK 3 BIN FREE R VALUE : NULL REMARK 3 BIN FREE R VALUE TEST SET SIZE (%) : NULL REMARK 3 BIN FREE R VALUE TEST SET COUNT : NULL REMARK 3 ESTIMATED ERROR OF BIN FREE R VALUE : NULL REMARK 3 REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. REMARK 3 PROTEIN ATOMS : 0 REMARK 3 NUCLEIC ACID ATOMS : 160 REMARK 3 HETEROGEN ATOMS : 64 REMARK 3 SOLVENT ATOMS : 20 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM SIGMAA (A) : NULL REMARK 3 LOW RESOLUTION CUTOFF (A) : NULL REMARK 3 REMARK 3 CROSS-VALIDATED ESTIMATED COORDINATE ERROR. REMARK 3 ESD FROM C-V LUZZATI PLOT (A) : NULL REMARK 3 ESD FROM C-V SIGMAA (A) : NULL REMARK 3 REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES. REMARK 3 BOND LENGTHS (A) : NULL REMARK 3 BOND ANGLES (DEGREES) : NULL REMARK 3 DIHEDRAL ANGLES (DEGREES) : NULL REMARK 3 IMPROPER ANGLES (DEGREES) : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL MODEL : NULL REMARK 3 REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS. RMS SIGMA REMARK 3 MAIN-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 MAIN-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN BOND (A**2) : NULL ; NULL REMARK 3 SIDE-CHAIN ANGLE (A**2) : NULL ; NULL REMARK 3 REMARK 3 NCS MODEL : NULL REMARK 3 REMARK 3 NCS RESTRAINTS. RMS SIGMA/WEIGHT REMARK 3 GROUP 1 POSITIONAL (A) : NULL ; NULL REMARK 3 GROUP 1 B-FACTOR (A**2) : NULL ; NULL REMARK 3 REMARK 3 PARAMETER FILE 1 : NULL REMARK 3 TOPOLOGY FILE 1 : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 NULL COMPLIES WITH FORMAT V. 2.3, 09-JULY-1998 REMARK 101 REMARK 101 RESIDUE +C A 1 HAS IDO BONDED TO C5. REMARK 101 RESIDUE +C B 3 HAS IDO BONDED TO C5. REMARK 101 RESIDUE +C C 5 HAS IDO BONDED TO C5. REMARK 101 RESIDUE +C D 7 HAS IDO BONDED TO C5. REMARK 105 REMARK 105 THE PROTEIN DATA BANK HAS ADOPTED THE SACCHARIDE CHEMISTS REMARK 105 NOMENCLATURE FOR ATOMS OF THE DEOXYRIBOSE/RIBOSE MOIETY REMARK 105 RATHER THAN THAT OF THE NUCLEOSIDE CHEMISTS. THE RING REMARK 105 OXYGEN ATOM IS LABELLED O4* INSTEAD OF O1*. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : NULL REMARK 200 TEMPERATURE (KELVIN) : NULL REMARK 200 PH : NULL REMARK 200 NUMBER OF CRYSTALS USED : NULL REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : N REMARK 200 RADIATION SOURCE : NULL REMARK 200 BEAMLINE : NULL REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : NULL REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : DIFFRACTOMETER REMARK 200 DETECTOR MANUFACTURER : PICKER FACS-1 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : NULL REMARK 200 DATA SCALING SOFTWARE : NULL REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 2214 REMARK 200 RESOLUTION RANGE HIGH (A) : 1.300 REMARK 200 RESOLUTION RANGE LOW (A) : NULL REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 1.500 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : NULL REMARK 200 DATA REDUNDANCY : NULL REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : NULL REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : NULL REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 <I/SIGMA(I)> FOR SHELL : NULL REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: NULL REMARK 200 SOFTWARE USED: NULL REMARK 200 STARTING MODEL: NULL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): NULL REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): NULL REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: METHANOL REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,1/2+Y,-Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 15.29000 REMARK 290 SMTRY3 2 0.000000 0.000000 -1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2 REMARK 300 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT REMARK 300 WHICH CONSISTS OF 4 CHAIN(S). SEE REMARK 350 FOR REMARK 300 INFORMATION ON GENERATING THE BIOLOGICAL MOLECULE(S). REMARK 350 REMARK 350 GENERATING THE BIOMOLECULE REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMOLECULE: 2 REMARK 350 APPLY THE FOLLOWING TO CHAINS: C, D REMARK 350 BIOMT1 2 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 2 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 2 0.000000 0.000000 1.000000 0.00000 REMARK 525 REMARK 525 SOLVENT REMARK 525 THE FOLLOWING SOLVENT MOLECULES LIE FARTHER THAN EXPECTED REMARK 525 FROM THE PROTEIN OR NUCLEIC ACID MOLECULE AND MAY BE REMARK 525 ASSOCIATED WITH A SYMMETRY RELATED MOLECULE (M=MODEL REMARK 525 NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE REMARK 525 NUMBER; I=INSERTION CODE): REMARK 525 REMARK 525 M RES CSSEQI REMARK 525 HOH 17 DISTANCE = 5.08 ANGSTROMS REMARK 525 HOH 31 DISTANCE = 6.63 ANGSTROMS SEQRES 1 A 2 +C G SEQRES 1 B 2 +C G SEQRES 1 C 2 +C G SEQRES 1 D 2 +C G MODRES +C A 1 C CYTOSINE MODIFIED WITH I MODRES +C B 3 C CYTOSINE MODIFIED WITH I MODRES +C C 5 C CYTOSINE MODIFIED WITH I MODRES +C D 7 C CYTOSINE MODIFIED WITH I HET AA 9 15 HET AA 10 15 HET AA 11 15 HET AA 12 15 HET IDO A 1 1 HET IDO B 3 1 HET IDO C 5 1 HET IDO D 7 1 HETNAM AA 9-AMINOACRIDINE HETNAM IDO IODO GROUP FORMUL 5 AA 4(C13 H11 N2 1+) FORMUL 9 IDO 4(I1) FORMUL 13 HOH *20(H2 O1) LINK I IDO A 1 C5 +C A 1 LINK I IDO B 3 C5 +C B 3 LINK I IDO C 5 C5 +C C 5 LINK I IDO D 7 C5 +C D 7 CRYST1 13.980 30.580 22.470 90.00 113.90 90.00 P 1 21 1 8 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 0.071531 0.000000 0.031698 0.00000 SCALE2 0.000000 0.032701 0.000000 0.00000 SCALE3 0.000000 0.000000 0.048678 0.00000 ATOM 1 O5* +C A 1 -1.306 23.446 -8.445 1.00 5.20 O ATOM 2 C5* +C A 1 -2.028 24.336 -9.357 1.00 4.90 C ATOM 3 C4* +C A 1 -2.499 25.510 -8.560 1.00 2.60 C ATOM 4 O4* +C A 1 -3.622 25.229 -7.601 1.00 4.60 O ATOM 5 C3* +C A 1 -1.478 26.378 -7.876 1.00 3.90 C ATOM 6 O3* +C A 1 -0.818 27.140 -9.016 1.00 7.40 O ATOM 7 C2* +C A 1 -2.258 27.011 -6.734 1.00 1.80 C ATOM 8 O2* +C A 1 -3.005 28.158 -7.418 1.00 4.30 O ATOM 9 C1* +C A 1 -3.440 26.121 -6.436 1.00 6.80 C ATOM 10 N1 +C A 1 -3.223 25.305 -5.296 1.00 3.50 N ATOM 11 C2 +C A 1 -3.569 25.739 -4.041 1.00 3.30 C ATOM 12 O2 +C A 1 -3.965 26.935 -3.881 1.00 1.70 O ATOM 13 N3 +C A 1 -3.429 24.975 -2.989 1.00 7.90 N ATOM 14 C4 +C A 1 -3.032 23.699 -3.149 1.00 5.70 C ATOM 15 N4 +C A 1 -3.032 22.935 -2.009 1.00 7.30 N ATOM 16 C5 +C A 1 -2.707 23.189 -4.382 1.00 1.30 C ATOM 17 C6 +C A 1 -2.858 23.956 -5.434 1.00 5.20 C ATOM 18 P G A 2 0.825 26.898 -9.014 1.00 7.00 P ATOM 19 O1P G A 2 1.296 27.776 -10.111 1.00 5.80 O ATOM 20 O2P G A 2 0.926 25.461 -9.357 1.00 6.30 O ATOM 21 O5* G A 2 1.358 27.140 -7.535 1.00 9.00 O ATOM 22 C5* G A 2 1.530 28.525 -7.163 1.00 4.10 C ATOM 23 C4* G A 2 2.813 28.669 -6.348 1.00 3.30 C ATOM 24 O4* G A 2 2.655 27.776 -5.204 1.00 4.80 O ATOM 25 C3* G A 2 4.231 28.430 -6.952 1.00 4.00 C ATOM 26 O3* G A 2 5.187 29.470 -7.182 1.00 9.60 O ATOM 27 C2* G A 2 4.686 27.158 -6.313 1.00 4.90 C ATOM 28 O2* G A 2 6.116 27.155 -6.214 1.00 0.20 O ATOM 29 C1* G A 2 4.029 27.268 -4.978 1.00 1.10 C ATOM 30 N9 G A 2 3.857 26.121 -4.063 1.00 0.70 N ATOM 31 C8 G A 2 3.997 24.718 -4.291 1.00 8.20 C ATOM 32 N7 G A 2 3.708 23.953 -3.197 1.00 1.20 N ATOM 33 C5 G A 2 3.426 24.923 -2.215 1.00 6.10 C ATOM 34 C6 G A 2 3.200 24.846 -0.914 1.00 4.10 C ATOM 35 O6 G A 2 3.074 23.699 -0.366 1.00 4.20 O ATOM 36 N1 G A 2 2.943 26.017 -0.228 1.00 6.40 N ATOM 37 C2 G A 2 2.987 27.317 -0.799 1.00 7.40 C ATOM 38 N2 G A 2 2.794 28.488 -0.168 1.00 6.30 N ATOM 39 N3 G A 2 3.364 27.369 -2.124 1.00 5.20 N ATOM 40 C4 G A 2 3.553 26.146 -2.763 1.00 5.70 C TER 41 G A 2 HETATM 42 I IDO A 1 -1.969 21.308 -4.604 1.00 7.80 I ANISOU 42 I IDO A 1 1276 573 883 135 400 -52 I ATOM 43 O5* +C B 3 2.132 26.045 8.332 1.00 8.40 O ATOM 44 C5* +C B 3 2.123 27.473 8.788 1.00 0.10 C ATOM 45 C4* +C B 3 1.891 28.412 7.648 1.00 7.80 C ATOM 46 O4* +C B 3 2.816 28.033 6.529 1.00 0.60 O ATOM 47 C3* +C B 3 0.513 28.412 7.077 1.00 2.10 C ATOM 48 O3* +C B 3 -0.230 29.305 7.876 1.00 5.10 O ATOM 49 C2* +C B 3 0.733 28.947 5.707 1.00 0.50 C ATOM 50 O2* +C B 3 0.997 30.427 5.637 1.00 8.00 O ATOM 51 C1* +C B 3 2.078 28.335 5.296 1.00 6.90 C ATOM 52 N1 +C B 3 2.015 27.088 4.565 1.00 1.00 N ATOM 53 C2 +C B 3 2.311 27.063 3.194 1.00 6.10 C ATOM 54 O2 +C B 3 2.496 28.109 2.601 1.00 8.10 O ATOM 55 N3 +C B 3 2.463 25.816 2.533 1.00 2.30 N ATOM 56 C4 +C B 3 2.290 24.589 3.240 1.00 3.30 C ATOM 57 N4 +C B 3 2.371 23.446 2.533 1.00 1.40 N ATOM 58 C5 +C B 3 1.996 24.617 4.610 1.00 8.10 C ATOM 59 C6 +C B 3 1.828 25.892 5.251 1.00 6.40 C ATOM 60 P G B 4 -1.711 28.797 8.041 1.00 8.00 P ATOM 61 O1P G B 4 -2.596 29.559 9.016 1.00 8.10 O ATOM 62 O2P G B 4 -1.738 27.320 8.127 1.00 1.10 O ATOM 63 O5* G B 4 -2.300 28.858 6.506 1.00 8.00 O ATOM 64 C5* G B 4 -2.398 30.051 5.639 1.00 8.80 C ATOM 65 C4* G B 4 -3.709 30.225 5.000 1.00 4.40 C ATOM 66 O4* G B 4 -3.720 29.305 3.969 1.00 3.10 O ATOM 67 C3* G B 4 -5.040 29.886 5.787 1.00 7.00 C ATOM 68 O3* G B 4 -6.093 30.935 5.764 1.00 0.70 O ATOM 69 C2* G B 4 -5.857 28.709 5.148 1.00 8.70 C ATOM 70 O2* G B 4 -7.307 29.103 4.996 1.00 0.80 O ATOM 71 C1* G B 4 -5.042 28.721 3.903 1.00 2.00 C ATOM 72 N9 G B 4 -4.884 27.345 3.242 1.00 1.80 N ATOM 73 C8 G B 4 -4.825 26.121 3.790 1.00 2.10 C ATOM 74 N7 G B 4 -4.550 25.051 3.012 1.00 5.20 N ATOM 75 C5 G B 4 -4.393 25.712 1.894 1.00 1.30 C ATOM 76 C6 G B 4 -4.125 25.125 0.686 1.00 5.20 C ATOM 77 O6 G B 4 -3.944 23.929 0.594 1.00 3.60 O ATOM 78 N1 G B 4 -4.109 25.993 -0.366 1.00 2.00 N ATOM 79 C2 G B 4 -4.286 27.369 -0.228 1.00 6.30 C ATOM 80 N2 G B 4 -4.315 28.186 -1.300 1.00 2.70 N ATOM 81 N3 G B 4 -4.560 27.929 0.957 1.00 4.20 N ATOM 82 C4 G B 4 -4.607 27.039 1.987 1.00 1.10 C TER 83 G B 4 HETATM 84 I IDO B 3 1.708 22.935 5.635 1.00 7.90 I ANISOU 84 I IDO B 3 1256 589 871 0 254 0 I ATOM 85 O5* +C C 5 -1.852 21.660 18.376 1.00 20.80 O ATOM 86 C5* +C C 5 -1.398 20.770 19.060 1.00 7.30 C ATOM 87 C4* +C C 5 -1.310 19.314 18.604 1.00 5.40 C ATOM 88 O4* +C C 5 -2.095 19.238 17.347 1.00 11.20 O ATOM 89 C3* +C C 5 0.125 19.112 18.123 1.00 5.30 C ATOM 90 O3* +C C 5 0.942 18.476 19.173 1.00 4.60 O ATOM 91 C2* +C C 5 0.048 18.195 16.983 1.00 15.20 C ATOM 92 O2* +C C 5 0.104 16.691 17.121 1.00 5.30 O ATOM 93 C1* +C C 5 -1.212 18.703 16.320 1.00 12.40 C ATOM 94 N1 +C C 5 -1.086 19.700 15.247 1.00 6.80 N ATOM 95 C2 +C C 5 -0.568 19.213 14.039 1.00 8.40 C ATOM 96 O2 +C C 5 -0.197 18.018 13.856 1.00 4.10 O ATOM 97 N3 +C C 5 -0.309 20.158 13.055 1.00 5.50 N ATOM 98 C4 +C C 5 -0.690 21.482 13.261 1.00 10.10 C ATOM 99 N4 +C C 5 -0.471 22.375 12.326 1.00 7.80 N ATOM 100 C5 +C C 5 -1.225 21.941 14.471 1.00 26.30 C ATOM 101 C6 +C C 5 -1.448 20.996 15.455 1.00 12.30 C ATOM 102 P G C 6 2.553 18.859 19.438 1.00 5.10 P ATOM 103 O1P G C 6 2.998 18.220 20.839 1.00 17.50 O ATOM 104 O2P G C 6 2.485 20.360 19.631 1.00 16.30 O ATOM 105 O5* G C 6 3.400 18.828 18.092 1.00 9.80 O ATOM 106 C5* G C 6 3.474 17.476 17.511 1.00 14.20 C ATOM 107 C4* G C 6 4.680 17.213 16.710 1.00 19.70 C ATOM 108 O4* G C 6 4.834 17.840 15.387 1.00 27.20 O ATOM 109 C3* G C 6 6.000 17.376 17.365 1.00 11.40 C ATOM 110 O3* G C 6 6.713 16.180 17.692 1.00 25.80 O ATOM 111 C2* G C 6 6.506 18.507 16.620 1.00 14.20 C ATOM 112 O2* G C 6 7.905 18.758 16.704 1.00 16.50 O ATOM 113 C1* G C 6 6.125 18.220 15.212 1.00 8.80 C ATOM 114 N9 G C 6 6.310 19.369 14.425 1.00 15.60 N ATOM 115 C8 G C 6 6.268 20.693 14.608 1.00 9.30 C ATOM 116 N7 G C 6 6.692 21.406 13.559 1.00 12.70 N ATOM 117 C5 G C 6 6.968 20.464 12.669 1.00 1.10 C ATOM 118 C6 G C 6 7.378 20.541 11.391 1.00 9.30 C ATOM 119 O6 G C 6 7.544 21.660 10.843 1.00 8.10 O ATOM 120 N1 G C 6 7.576 19.366 10.683 1.00 4.50 N ATOM 121 C2 G C 6 7.421 18.094 11.208 1.00 5.30 C ATOM 122 N2 G C 6 7.560 16.947 10.545 1.00 3.80 N ATOM 123 N3 G C 6 6.927 17.990 12.531 1.00 6.70 N ATOM 124 C4 G C 6 6.775 19.189 13.193 1.00 15.00 C TER 125 G C 6 HETATM 126 I IDO C 5 -1.726 23.843 14.769 1.00 9.40 I ANISOU 126 I IDO C 5 1516 652 1213 -34 677 -242 I ATOM 127 O5* +C D 7 8.622 19.366 2.100 1.00 7.50 O ATOM 128 C5* +C D 7 8.909 17.889 1.894 1.00 8.00 C ATOM 129 C4* +C D 7 8.619 16.767 2.899 1.00 10.40 C ATOM 130 O4* +C D 7 9.493 17.201 3.994 1.00 6.00 O ATOM 131 C3* +C D 7 7.249 17.125 3.447 1.00 5.20 C ATOM 132 O3* +C D 7 6.462 16.131 2.738 1.00 8.70 O ATOM 133 C2* +C D 7 7.313 16.513 4.795 1.00 7.50 C ATOM 134 O2* +C D 7 7.508 15.036 4.793 1.00 5.60 O ATOM 135 C1* +C D 7 8.671 16.972 5.146 1.00 1.10 C ATOM 136 N1 +C D 7 8.479 18.272 5.843 1.00 4.80 N ATOM 137 C2 +C D 7 8.182 18.195 7.213 1.00 3.90 C ATOM 138 O2 +C D 7 8.055 17.125 7.761 1.00 5.70 O ATOM 139 N3 +C D 7 8.016 19.446 7.852 1.00 3.10 N ATOM 140 C4 +C D 7 8.251 20.693 7.145 1.00 3.80 C ATOM 141 N4 +C D 7 8.082 21.865 7.876 1.00 5.30 N ATOM 142 C5 +C D 7 8.566 20.767 5.822 1.00 1.60 C ATOM 143 C6 +C D 7 8.685 19.519 5.204 1.00 13.30 C ATOM 144 P G D 8 4.956 16.666 2.486 1.00 4.30 P ATOM 145 O1P G D 8 4.418 15.547 1.598 1.00 5.80 O ATOM 146 O2P G D 8 4.965 18.094 1.939 1.00 8.50 O ATOM 147 O5* G D 8 4.107 16.642 3.879 1.00 4.50 O ATOM 148 C5* G D 8 3.852 15.290 4.450 1.00 10.50 C ATOM 149 C4* G D 8 2.436 15.036 5.019 1.00 8.70 C ATOM 150 O4* G D 8 2.461 15.801 6.276 1.00 14.00 O ATOM 151 C3* G D 8 1.493 15.596 3.992 1.00 5.40 C ATOM 152 O3* G D 8 0.291 14.782 4.337 1.00 6.20 O ATOM 153 C2* G D 8 1.071 16.871 4.678 1.00 6.30 C ATOM 154 O2* G D 8 -0.291 17.330 4.335 1.00 8.20 O ATOM 155 C1* G D 8 1.346 16.691 6.163 1.00 10.60 C ATOM 156 N9 G D 8 1.487 17.889 6.802 1.00 9.70 N ATOM 157 C8 G D 8 1.799 19.112 6.276 1.00 12.30 C ATOM 158 N7 G D 8 1.640 20.183 7.075 1.00 6.00 N ATOM 159 C5 G D 8 1.173 19.571 8.217 1.00 4.50 C ATOM 160 C6 G D 8 0.831 20.106 9.427 1.00 7.60 C ATOM 161 O6 G D 8 0.994 21.330 9.588 1.00 5.70 O ATOM 162 N1 G D 8 0.397 19.238 10.407 1.00 4.30 N ATOM 163 C2 G D 8 0.302 17.837 10.272 1.00 6.20 C ATOM 164 N2 G D 8 -0.064 16.999 11.184 1.00 7.40 N ATOM 165 N3 G D 8 0.654 17.305 9.039 1.00 6.50 N ATOM 166 C4 G D 8 1.074 18.220 8.082 1.00 10.30 C TER 167 G D 8 HETATM 168 I IDO D 7 8.852 22.559 4.828 1.00 9.90 I ANISOU 168 I IDO D 7 1522 591 1234 -116 266 175 I HETATM 169 C1 AA 9 -1.063 28.134 1.257 1.00 3.50 C HETATM 170 C2 AA 9 -1.261 27.800 2.578 1.00 9.90 C HETATM 171 C3 AA 9 -1.190 26.476 2.944 1.00 6.10 C HETATM 172 C4 AA 9 -0.941 25.482 2.032 1.00 1.50 C HETATM 173 C5 AA 9 -0.100 24.082 -2.395 1.00 1.20 C HETATM 174 C6 AA 9 0.088 24.412 -3.698 1.00 9.10 C HETATM 175 C7 AA 9 -0.012 25.739 -4.086 1.00 1.20 C HETATM 176 C8 AA 9 -0.233 26.757 -3.149 1.00 8.60 C HETATM 177 C9 AA 9 -0.657 27.421 -0.937 1.00 7.30 C HETATM 178 N10 AA 9 -0.577 24.699 -0.191 1.00 1.00 N HETATM 179 C11 AA 9 -0.362 25.100 -1.461 1.00 5.90 C HETATM 180 C12 AA 9 -0.390 26.427 -1.837 1.00 7.00 C HETATM 181 C13 AA 9 -0.822 27.140 0.366 1.00 5.70 C HETATM 182 C14 AA 9 -0.790 25.813 0.731 1.00 9.30 C HETATM 183 N9 AA 9 -0.675 28.745 -1.370 1.00 1.30 N HETATM 184 C1 AA 10 6.801 25.027 -1.368 1.00 1.90 C HETATM 185 C2 AA 10 6.866 26.039 -2.350 1.00 7.60 C HETATM 186 C3 AA 10 6.639 27.317 -2.145 1.00 7.60 C HETATM 187 C4 AA 10 6.289 27.776 -0.914 1.00 4.90 C HETATM 188 C5 AA 10 5.561 26.834 3.572 1.00 7.50 C HETATM 189 C6 AA 10 5.446 25.929 4.579 1.00 0.40 C HETATM 190 C7 AA 10 5.688 24.540 4.384 1.00 8.90 C HETATM 191 C8 AA 10 6.025 24.082 3.139 1.00 2.10 C HETATM 192 C9 AA 10 6.435 24.513 0.855 1.00 8.30 C HETATM 193 N10 AA 10 5.938 27.268 1.323 1.00 9.00 N HETATM 194 C11 AA 10 5.879 26.351 2.328 1.00 7.60 C HETATM 195 C12 AA 10 6.077 24.987 2.145 1.00 6.50 C HETATM 196 C13 AA 10 6.527 25.482 -0.138 1.00 9.60 C HETATM 197 C14 AA 10 6.271 26.834 0.090 1.00 4.80 C HETATM 198 N9 AA 10 6.726 23.241 0.594 1.00 8.10 N HETATM 199 C1 AA 11 4.978 21.152 7.168 1.00 1.40 C HETATM 200 C2 AA 11 5.272 20.693 5.890 1.00 3.20 C HETATM 201 C3 AA 11 5.191 19.317 5.637 1.00 2.30 C HETATM 202 C4 AA 11 4.795 18.372 6.619 1.00 3.00 C HETATM 203 C5 AA 11 3.521 17.327 11.163 1.00 6.00 C HETATM 204 C6 AA 11 3.237 17.813 12.416 1.00 4.10 C HETATM 205 C7 AA 11 3.319 19.213 12.669 1.00 5.80 C HETATM 206 C8 AA 11 3.754 20.131 11.687 1.00 4.30 C HETATM 207 C9 AA 11 4.367 20.642 9.427 1.00 6.60 C HETATM 208 N10 AA 11 4.184 17.837 8.879 1.00 7.60 N HETATM 209 C11 AA 11 4.579 18.807 7.899 1.00 2.90 C HETATM 210 C12 AA 11 4.651 20.207 8.172 1.00 7.20 C HETATM 211 C13 AA 11 4.010 19.700 10.409 1.00 5.40 C HETATM 212 C14 AA 11 3.889 18.272 10.159 1.00 11.20 C HETATM 213 N9 AA 11 4.449 21.969 9.680 1.00 12.90 N HETATM 214 C1 AA 12 -2.611 21.204 7.739 1.00 7.50 C HETATM 215 C2 AA 12 -2.213 20.541 6.574 1.00 6.00 C HETATM 216 C3 AA 12 -2.029 19.125 6.506 1.00 8.60 C HETATM 217 C4 AA 12 -2.281 18.348 7.646 1.00 5.10 C HETATM 218 C5 AA 12 -3.421 18.195 12.190 1.00 2.00 C HETATM 219 C6 AA 12 -3.714 18.868 13.353 1.00 5.40 C HETATM 220 C7 AA 12 -3.948 20.287 13.376 1.00 10.60 C HETATM 221 C8 AA 12 -3.768 21.051 12.271 1.00 10.80 C HETATM 222 C9 AA 12 -3.185 21.100 9.998 1.00 6.10 C HETATM 223 N10 AA 12 -2.883 18.296 9.929 1.00 11.10 N HETATM 224 C11 AA 12 -2.660 19.036 8.811 1.00 4.80 C HETATM 225 C12 AA 12 -2.835 20.400 8.856 1.00 8.20 C HETATM 226 C13 AA 12 -3.410 20.388 11.116 1.00 6.10 C HETATM 227 C14 AA 12 -3.204 18.960 11.048 1.00 4.60 C HETATM 228 N9 AA 12 -3.333 22.577 10.066 1.00 12.80 N HETATM 229 O HOH 13 -2.319 14.926 3.094 1.00 5.90 O HETATM 230 O HOH 14 0.175 15.489 14.666 1.00 2.80 O HETATM 231 O HOH 15 -3.555 24.761 11.330 1.00 3.10 O HETATM 232 O HOH 16 1.791 15.764 0.037 1.00 1.80 O HETATM 233 O HOH 17 -6.652 21.045 19.917 1.00 9.00 O HETATM 234 O HOH 18 5.823 23.917 13.624 1.00 7.00 O HETATM 235 O HOH 19 -1.940 28.653 11.656 1.00 9.90 O HETATM 236 O HOH 20 2.242 20.342 2.486 1.00 6.50 O HETATM 237 O HOH 21 0.117 23.880 9.314 1.00 7.40 O HETATM 238 O HOH 22 8.398 30.748 0.902 1.00 0.80 O HETATM 239 O HOH 23 0.171 30.580 12.759 1.00 8.80 O HETATM 240 O HOH 24 5.679 29.981 1.313 1.00 6.50 O HETATM 241 O HOH 25 6.050 20.797 2.377 1.00 8.90 O HETATM 242 O HOH 26 3.385 29.978 11.533 1.00 0.50 O HETATM 243 O HOH 27 4.642 24.537 8.287 1.00 2.40 O HETATM 244 O HOH 28 5.005 29.562 9.142 1.00 1.00 O HETATM 245 O HOH 29 10.155 21.143 1.405 1.00 7.40 O HETATM 246 O HOH 30 8.459 25.180 7.391 1.00 2.60 O HETATM 247 O HOH 31 8.573 29.363 9.544 1.00 0.60 O HETATM 248 O HOH 32 -4.074 21.265 17.203 1.00 3.60 O CONECT 16 42 CONECT 42 16 CONECT 58 84 CONECT 84 58 CONECT 100 126 CONECT 126 100 CONECT 142 168 CONECT 168 142 CONECT 169 170 181 CONECT 170 169 171 CONECT 171 170 172 CONECT 172 171 182 CONECT 173 174 179 CONECT 174 173 175 CONECT 175 174 176 CONECT 176 175 180 CONECT 177 180 181 183 CONECT 178 179 182 CONECT 179 173 178 180 CONECT 180 176 177 179 CONECT 181 169 177 182 CONECT 182 172 178 181 CONECT 183 177 CONECT 184 185 196 CONECT 185 184 186 CONECT 186 185 187 CONECT 187 186 197 CONECT 188 189 194 CONECT 189 188 190 CONECT 190 189 191 CONECT 191 190 195 CONECT 192 195 196 198 CONECT 193 194 197 CONECT 194 188 193 195 CONECT 195 191 192 194 CONECT 196 184 192 197 CONECT 197 187 193 196 CONECT 198 192 CONECT 199 200 211 CONECT 200 199 201 CONECT 201 200 202 CONECT 202 201 212 CONECT 203 204 209 CONECT 204 203 205 CONECT 205 204 206 CONECT 206 205 210 CONECT 207 210 211 213 CONECT 208 209 212 CONECT 209 203 208 210 CONECT 210 206 207 209 CONECT 211 199 207 212 CONECT 212 202 208 211 CONECT 213 207 CONECT 214 215 226 CONECT 215 214 216 CONECT 216 215 217 CONECT 217 216 227 CONECT 218 219 224 CONECT 219 218 220 CONECT 220 219 221 CONECT 221 220 225 CONECT 222 225 226 228 CONECT 223 224 227 CONECT 224 218 223 225 CONECT 225 221 222 224 CONECT 226 214 222 227 CONECT 227 217 223 226 CONECT 228 222 MASTER 220 0 8 0 0 0 0 6 244 4 68 4 END