USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 184 hydrogens (50 hets) HEADER DNA 31-JUL-99 1C95 TITLE SOLUTION STRUCTURE OF THE AMINOACYL-CAPPED TITLE 2 OLIGODEOXYRIBONUCLEOTIDE DUPLEX TRP-D(TGCGCAC)2 COMPND MOL_ID: 1; COMPND 2 MOLECULE: 5'-D((5AT)TP*GP*CP*GP*CP*AP*C)-3'; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES KEYWDS DOUBLE HELIX, AMINOACYL-CAPPED DNA EXPDTA SOLUTION NMR AUTHOR W.C.HO,C.STEINBECK,C.RICHERT REVDAT 4 24-FEB-09 1C95 1 VERSN REVDAT 3 01-APR-03 1C95 1 JRNL REVDAT 2 01-JAN-00 1C95 1 HETNAM REVDAT 1 08-OCT-99 1C95 0 JRNL AUTH W.C.HO,C.STEINBECK,C.RICHERT JRNL TITL SOLUTION STRUCTURE OF THE AMINOACYL-CAPPED JRNL TITL 2 OLIGODEOXYRIBONUCLEOTIDE DUPLEX (W-TGCGCAC)(2). JRNL REF BIOCHEMISTRY V. 38 12597 1999 JRNL REFN ISSN 0006-2960 JRNL PMID 10504228 JRNL DOI 10.1021/BI991169W REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUENGER, A., ET AL. YALE UNIVERSITY REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: SEE TABLE 5 IN PAPER REMARK 4 REMARK 4 1C95 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 03-AUG-99. REMARK 100 THE RCSB ID CODE IS RCSB009447. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 283; 283 REMARK 210 PH : 7; 7 REMARK 210 IONIC STRENGTH : 160 MM; 160 MM REMARK 210 PRESSURE : AMBIENT; AMBIENT REMARK 210 SAMPLE CONTENTS : 4 MM TRP-TGCGCAC IN 150 MM REMARK 210 NACL AND 10 MM PHOSPHATE REMARK 210 BUFFER (KH2PO4/K2HPO4) AT PH REMARK 210 7.0 (UNCORRECTED FOR DEUTERIUM REMARK 210 EFFECT); 4 MM TRP-TGCGCAC IN REMARK 210 150 MM NACL AND 10 MM REMARK 210 PHOSPHATE BUFFER (KH2PO4/ REMARK 210 K2HPO4) AT PH 7.0 (UNCORRECTED REMARK 210 FOR DEUTERIUM EFFECT) REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, DQF-COSY, TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ, 750 MHZ, 600 MHZ, REMARK 210 300 MHZ REMARK 210 SPECTROMETER MODEL : DRX, DPX REMARK 210 SPECTROMETER MANUFACTURER : MIT-BUILT, BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : RNMR 1998, XWINNMR 1998, GIFA REMARK 210 4.10, CNS 0.4 REMARK 210 METHOD USED : TORSION-ANGLE MOLECULAR REMARK 210 DYNAMICS FOLLOWED BY CARTESIAN REMARK 210 MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: CONSTRAINTS WERE GENERATED 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 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE TRP A 0 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE TRP B 0 DBREF 1C95 A 1 7 PDB 1C95 1C95 1 7 DBREF 1C95 B 1 7 PDB 1C95 1C95 1 7 SEQRES 1 A 7 5AT DG DC DG DC DA DC SEQRES 1 B 7 5AT DG DC DG DC DA DC MODRES 1C95 5AT A 1 DT 5'-AMINO-5'-DEOXYTHYMIDINE MODRES 1C95 5AT B 1 DT 5'-AMINO-5'-DEOXYTHYMIDINE HET 5AT A 1 30 HET 5AT B 1 30 HET TRP A 0 26 HET TRP B 0 26 HETNAM 5AT 5'-AMINO-5'-DEOXYTHYMIDINE HETNAM TRP TRYPTOPHAN FORMUL 1 5AT 2(C10 H15 N3 O4) FORMUL 3 TRP 2(C11 H12 N2 O2) LINK C TRP A 0 N5' 5AT A 1 1555 1555 1.33 LINK C TRP B 0 N5' 5AT B 1 1555 1555 1.33 LINK O3' 5AT A 1 P DG A 2 1555 1555 1.61 LINK O3' 5AT B 1 P DG B 2 1555 1555 1.61 SITE *** AC1 2 5AT A 1 DA B 6 SITE *** AC2 2 DA A 6 5AT B 1 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 1 5ATHN52 : A 1 5AT N5' : A 0 TRP C :(H bumps) USER MOD NoAdj-H: A 1 5ATHN51 : A 1 5AT N5' : A 0 TRP C :(H bumps) USER MOD NoAdj-H: B 1 5ATHN52 : B 1 5AT N5' : B 0 TRP C :(H bumps) USER MOD NoAdj-H: B 1 5ATHN51 : B 1 5AT N5' : B 0 TRP C :(H bumps) USER MOD Single : A 0 TRP N :NH3+ -172:sc= -0.643! (180deg=-0.765!) USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD Single : B 0 TRP N :NH3+ -175:sc= -0.513! (180deg=-0.812!) USER MOD Single : B 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N5' 5AT A 1 -8.102 -7.686 -7.149 1.00 0.00 N HETATM 2 N1 5AT A 1 -5.187 -6.080 -6.208 1.00 0.00 N HETATM 3 C6 5AT A 1 -6.341 -5.343 -6.344 1.00 0.00 C HETATM 4 C2 5AT A 1 -4.011 -5.698 -6.812 1.00 0.00 C HETATM 5 O2 5AT A 1 -2.971 -6.324 -6.703 1.00 0.00 O HETATM 6 N3 5AT A 1 -4.098 -4.551 -7.553 1.00 0.00 N HETATM 7 C4 5AT A 1 -5.215 -3.764 -7.743 1.00 0.00 C HETATM 8 O4 5AT A 1 -5.145 -2.768 -8.455 1.00 0.00 O HETATM 9 C5 5AT A 1 -6.413 -4.220 -7.073 1.00 0.00 C HETATM 10 C7 5AT A 1 -7.679 -3.442 -7.243 1.00 0.00 C HETATM 11 C2' 5AT A 1 -5.940 -7.149 -4.070 1.00 0.00 C HETATM 12 C5' 5AT A 1 -8.322 -8.295 -5.809 1.00 0.00 C HETATM 13 C4' 5AT A 1 -6.998 -8.849 -5.337 1.00 0.00 C HETATM 14 O4' 5AT A 1 -5.944 -8.283 -6.151 1.00 0.00 O HETATM 15 C1' 5AT A 1 -5.221 -7.309 -5.405 1.00 0.00 C HETATM 16 C3' 5AT A 1 -6.628 -8.487 -3.906 1.00 0.00 C HETATM 17 O3' 5AT A 1 -5.737 -9.460 -3.348 1.00 0.00 O HETATM 0 H5'' 5AT A 1 -8.698 -7.551 -5.107 1.00 0.00 H new HETATM 0 H2'' 5AT A 1 -5.244 -6.948 -3.256 1.00 0.00 H new HETATM 0 H73 5AT A 1 -8.434 -4.074 -7.711 1.00 0.00 H new HETATM 0 H72 5AT A 1 -8.036 -3.111 -6.268 1.00 0.00 H new HETATM 0 H71 5AT A 1 -7.490 -2.574 -7.874 1.00 0.00 H new HETATM 0 H6 5AT A 1 -7.240 -5.689 -5.834 1.00 0.00 H new HETATM 0 H5' 5AT A 1 -9.070 -9.086 -5.866 1.00 0.00 H new HETATM 0 H4' 5AT A 1 -7.102 -9.932 -5.408 1.00 0.00 H new HETATM 0 H3' 5AT A 1 -7.483 -8.453 -3.230 1.00 0.00 H new HETATM 0 H3 5AT A 1 -3.243 -4.244 -8.016 1.00 0.00 H new HETATM 0 H2' 5AT A 1 -6.654 -6.325 -4.090 1.00 0.00 H new HETATM 0 H1' 5AT A 1 -4.188 -7.588 -5.194 1.00 0.00 H new ATOM 31 P DG A 2 -5.643 -9.634 -1.752 1.00 0.00 P ATOM 32 OP1 DG A 2 -6.331 -10.904 -1.409 1.00 0.00 O ATOM 33 OP2 DG A 2 -6.080 -8.367 -1.111 1.00 0.00 O ATOM 34 O5' DG A 2 -4.086 -9.822 -1.468 1.00 0.00 O ATOM 35 C5' DG A 2 -3.166 -10.096 -2.529 1.00 0.00 C ATOM 36 C4' DG A 2 -1.777 -9.638 -2.147 1.00 0.00 C ATOM 37 O4' DG A 2 -1.579 -8.301 -2.663 1.00 0.00 O ATOM 38 C3' DG A 2 -1.511 -9.526 -0.649 1.00 0.00 C ATOM 39 O3' DG A 2 -0.110 -9.675 -0.385 1.00 0.00 O ATOM 40 C2' DG A 2 -1.995 -8.126 -0.337 1.00 0.00 C ATOM 41 C1' DG A 2 -1.627 -7.356 -1.599 1.00 0.00 C ATOM 42 N9 DG A 2 -2.590 -6.324 -1.964 1.00 0.00 N ATOM 43 C8 DG A 2 -3.843 -6.170 -1.442 1.00 0.00 C ATOM 44 N7 DG A 2 -4.505 -5.176 -1.968 1.00 0.00 N ATOM 45 C5 DG A 2 -3.623 -4.632 -2.893 1.00 0.00 C ATOM 46 C6 DG A 2 -3.775 -3.528 -3.771 1.00 0.00 C ATOM 47 O6 DG A 2 -4.755 -2.789 -3.920 1.00 0.00 O ATOM 48 N1 DG A 2 -2.629 -3.318 -4.531 1.00 0.00 N ATOM 49 C2 DG A 2 -1.486 -4.073 -4.458 1.00 0.00 C ATOM 50 N2 DG A 2 -0.487 -3.709 -5.271 1.00 0.00 N ATOM 51 N3 DG A 2 -1.332 -5.106 -3.647 1.00 0.00 N ATOM 52 C4 DG A 2 -2.432 -5.327 -2.898 1.00 0.00 C ATOM 0 H5' DG A 2 -3.487 -9.588 -3.439 1.00 0.00 H new ATOM 0 H5'' DG A 2 -3.158 -11.164 -2.746 1.00 0.00 H new ATOM 0 H4' DG A 2 -1.111 -10.399 -2.555 1.00 0.00 H new ATOM 0 H3' DG A 2 -2.004 -10.288 -0.046 1.00 0.00 H new ATOM 0 H2' DG A 2 -3.068 -8.102 -0.146 1.00 0.00 H new ATOM 0 H2'' DG A 2 -1.505 -7.715 0.546 1.00 0.00 H new ATOM 0 H1' DG A 2 -0.678 -6.852 -1.414 1.00 0.00 H new ATOM 0 H8 DG A 2 -4.246 -6.808 -0.670 1.00 0.00 H new ATOM 0 H1 DG A 2 -2.639 -2.543 -5.194 1.00 0.00 H new ATOM 0 H21 DG A 2 0.390 -4.229 -5.266 1.00 0.00 H new ATOM 0 H22 DG A 2 -0.603 -2.911 -5.896 1.00 0.00 H new ATOM 64 P DC A 3 0.431 -9.656 1.131 1.00 0.00 P ATOM 65 OP1 DC A 3 1.129 -10.946 1.365 1.00 0.00 O ATOM 66 OP2 DC A 3 -0.673 -9.246 2.036 1.00 0.00 O ATOM 67 O5' DC A 3 1.528 -8.500 1.127 1.00 0.00 O ATOM 68 C5' DC A 3 2.248 -8.175 -0.066 1.00 0.00 C ATOM 69 C4' DC A 3 3.102 -6.946 0.150 1.00 0.00 C ATOM 70 O4' DC A 3 2.328 -5.781 -0.221 1.00 0.00 O ATOM 71 C3' DC A 3 3.525 -6.697 1.595 1.00 0.00 C ATOM 72 O3' DC A 3 4.735 -5.928 1.619 1.00 0.00 O ATOM 73 C2' DC A 3 2.351 -5.910 2.147 1.00 0.00 C ATOM 74 C1' DC A 3 1.921 -5.071 0.942 1.00 0.00 C ATOM 75 N1 DC A 3 0.479 -4.775 0.808 1.00 0.00 N ATOM 76 C2 DC A 3 0.096 -3.655 0.056 1.00 0.00 C ATOM 77 O2 DC A 3 0.973 -2.953 -0.472 1.00 0.00 O ATOM 78 N3 DC A 3 -1.218 -3.364 -0.076 1.00 0.00 N ATOM 79 C4 DC A 3 -2.134 -4.138 0.507 1.00 0.00 C ATOM 80 N4 DC A 3 -3.418 -3.814 0.346 1.00 0.00 N ATOM 81 C5 DC A 3 -1.776 -5.280 1.278 1.00 0.00 C ATOM 82 C6 DC A 3 -0.471 -5.561 1.398 1.00 0.00 C ATOM 0 H5' DC A 3 1.549 -8.000 -0.884 1.00 0.00 H new ATOM 0 H5'' DC A 3 2.877 -9.016 -0.359 1.00 0.00 H new ATOM 0 H4' DC A 3 3.998 -7.115 -0.447 1.00 0.00 H new ATOM 0 H3' DC A 3 3.735 -7.600 2.168 1.00 0.00 H new ATOM 0 H2' DC A 3 1.550 -6.564 2.493 1.00 0.00 H new ATOM 0 H2'' DC A 3 2.642 -5.287 2.993 1.00 0.00 H new ATOM 0 H1' DC A 3 2.390 -4.097 1.081 1.00 0.00 H new ATOM 0 H41 DC A 3 -4.146 -4.384 0.778 1.00 0.00 H new ATOM 0 H42 DC A 3 -3.672 -2.997 -0.209 1.00 0.00 H new ATOM 0 H5 DC A 3 -2.528 -5.897 1.748 1.00 0.00 H new ATOM 0 H6 DC A 3 -0.165 -6.424 1.971 1.00 0.00 H new ATOM 94 P DG A 4 5.562 -5.765 2.991 1.00 0.00 P ATOM 95 OP1 DG A 4 6.698 -6.720 2.962 1.00 0.00 O ATOM 96 OP2 DG A 4 4.596 -5.809 4.119 1.00 0.00 O ATOM 97 O5' DG A 4 6.151 -4.286 2.906 1.00 0.00 O ATOM 98 C5' DG A 4 6.696 -3.782 1.683 1.00 0.00 C ATOM 99 C4' DG A 4 6.930 -2.291 1.783 1.00 0.00 C ATOM 100 O4' DG A 4 5.683 -1.611 1.508 1.00 0.00 O ATOM 101 C3' DG A 4 7.370 -1.764 3.144 1.00 0.00 C ATOM 102 O3' DG A 4 8.105 -0.542 3.010 1.00 0.00 O ATOM 103 C2' DG A 4 6.051 -1.537 3.850 1.00 0.00 C ATOM 104 C1' DG A 4 5.136 -1.088 2.717 1.00 0.00 C ATOM 105 N9 DG A 4 3.784 -1.608 2.848 1.00 0.00 N ATOM 106 C8 DG A 4 3.465 -2.830 3.355 1.00 0.00 C ATOM 107 N7 DG A 4 2.183 -3.069 3.374 1.00 0.00 N ATOM 108 C5 DG A 4 1.619 -1.919 2.838 1.00 0.00 C ATOM 109 C6 DG A 4 0.262 -1.586 2.603 1.00 0.00 C ATOM 110 O6 DG A 4 -0.747 -2.265 2.820 1.00 0.00 O ATOM 111 N1 DG A 4 0.135 -0.315 2.052 1.00 0.00 N ATOM 112 C2 DG A 4 1.180 0.523 1.756 1.00 0.00 C ATOM 113 N2 DG A 4 0.853 1.710 1.227 1.00 0.00 N ATOM 114 N3 DG A 4 2.452 0.223 1.964 1.00 0.00 N ATOM 115 C4 DG A 4 2.596 -1.005 2.506 1.00 0.00 C ATOM 0 H5' DG A 4 6.015 -3.995 0.859 1.00 0.00 H new ATOM 0 H5'' DG A 4 7.635 -4.289 1.460 1.00 0.00 H new ATOM 0 H4' DG A 4 7.738 -2.102 1.076 1.00 0.00 H new ATOM 0 H3' DG A 4 8.036 -2.441 3.679 1.00 0.00 H new ATOM 0 H2' DG A 4 5.686 -2.446 4.329 1.00 0.00 H new ATOM 0 H2'' DG A 4 6.134 -0.778 4.628 1.00 0.00 H new ATOM 0 H1' DG A 4 5.078 0.000 2.732 1.00 0.00 H new ATOM 0 H8 DG A 4 4.203 -3.535 3.708 1.00 0.00 H new ATOM 0 H1 DG A 4 -0.808 0.020 1.853 1.00 0.00 H new ATOM 0 H21 DG A 4 1.584 2.379 0.984 1.00 0.00 H new ATOM 0 H22 DG A 4 -0.127 1.944 1.067 1.00 0.00 H new ATOM 127 P DC A 5 8.922 0.042 4.267 1.00 0.00 P ATOM 128 OP1 DC A 5 10.355 0.098 3.878 1.00 0.00 O ATOM 129 OP2 DC A 5 8.523 -0.712 5.484 1.00 0.00 O ATOM 130 O5' DC A 5 8.382 1.534 4.420 1.00 0.00 O ATOM 131 C5' DC A 5 9.103 2.640 3.876 1.00 0.00 C ATOM 132 C4' DC A 5 8.150 3.683 3.335 1.00 0.00 C ATOM 133 O4' DC A 5 6.820 3.107 3.288 1.00 0.00 O ATOM 134 C3' DC A 5 8.003 4.935 4.197 1.00 0.00 C ATOM 135 O3' DC A 5 7.602 6.065 3.412 1.00 0.00 O ATOM 136 C2' DC A 5 6.914 4.535 5.171 1.00 0.00 C ATOM 137 C1' DC A 5 6.012 3.654 4.329 1.00 0.00 C ATOM 138 N1 DC A 5 5.387 2.542 5.067 1.00 0.00 N ATOM 139 C2 DC A 5 3.995 2.424 5.053 1.00 0.00 C ATOM 140 O2 DC A 5 3.328 3.250 4.413 1.00 0.00 O ATOM 141 N3 DC A 5 3.410 1.415 5.737 1.00 0.00 N ATOM 142 C4 DC A 5 4.162 0.545 6.414 1.00 0.00 C ATOM 143 N4 DC A 5 3.542 -0.433 7.075 1.00 0.00 N ATOM 144 C5 DC A 5 5.583 0.640 6.443 1.00 0.00 C ATOM 145 C6 DC A 5 6.148 1.644 5.760 1.00 0.00 C ATOM 0 H5' DC A 5 9.763 2.295 3.080 1.00 0.00 H new ATOM 0 H5'' DC A 5 9.736 3.082 4.645 1.00 0.00 H new ATOM 0 H4' DC A 5 8.566 3.972 2.370 1.00 0.00 H new ATOM 0 H3' DC A 5 8.932 5.239 4.680 1.00 0.00 H new ATOM 0 H2' DC A 5 7.317 3.997 6.029 1.00 0.00 H new ATOM 0 H2'' DC A 5 6.382 5.403 5.560 1.00 0.00 H new ATOM 0 H1' DC A 5 5.192 4.273 3.966 1.00 0.00 H new ATOM 0 H41 DC A 5 4.085 -1.116 7.603 1.00 0.00 H new ATOM 0 H42 DC A 5 2.524 -0.498 7.053 1.00 0.00 H new ATOM 0 H5 DC A 5 6.182 -0.070 6.994 1.00 0.00 H new ATOM 0 H6 DC A 5 7.223 1.745 5.757 1.00 0.00 H new ATOM 157 P DA A 6 8.211 7.519 3.739 1.00 0.00 P ATOM 158 OP1 DA A 6 8.826 8.026 2.486 1.00 0.00 O ATOM 159 OP2 DA A 6 9.033 7.430 4.974 1.00 0.00 O ATOM 160 O5' DA A 6 6.935 8.416 4.068 1.00 0.00 O ATOM 161 C5' DA A 6 6.753 9.689 3.446 1.00 0.00 C ATOM 162 C4' DA A 6 5.403 10.270 3.807 1.00 0.00 C ATOM 163 O4' DA A 6 4.573 9.215 4.345 1.00 0.00 O ATOM 164 C3' DA A 6 5.395 11.350 4.884 1.00 0.00 C ATOM 165 O3' DA A 6 4.267 12.219 4.730 1.00 0.00 O ATOM 166 C2' DA A 6 5.311 10.550 6.163 1.00 0.00 C ATOM 167 C1' DA A 6 4.441 9.367 5.758 1.00 0.00 C ATOM 168 N9 DA A 6 4.871 8.118 6.375 1.00 0.00 N ATOM 169 C8 DA A 6 6.169 7.733 6.588 1.00 0.00 C ATOM 170 N7 DA A 6 6.284 6.557 7.157 1.00 0.00 N ATOM 171 C5 DA A 6 4.970 6.140 7.326 1.00 0.00 C ATOM 172 C6 DA A 6 4.410 4.971 7.870 1.00 0.00 C ATOM 173 N6 DA A 6 5.133 3.965 8.362 1.00 0.00 N ATOM 174 N1 DA A 6 3.063 4.869 7.890 1.00 0.00 N ATOM 175 C2 DA A 6 2.337 5.879 7.393 1.00 0.00 C ATOM 176 N3 DA A 6 2.748 7.025 6.854 1.00 0.00 N ATOM 177 C4 DA A 6 4.090 7.094 6.850 1.00 0.00 C ATOM 0 H5' DA A 6 6.833 9.586 2.364 1.00 0.00 H new ATOM 0 H5'' DA A 6 7.544 10.370 3.761 1.00 0.00 H new ATOM 0 H4' DA A 6 5.056 10.719 2.876 1.00 0.00 H new ATOM 0 H3' DA A 6 6.265 12.005 4.850 1.00 0.00 H new ATOM 0 H2' DA A 6 6.295 10.231 6.507 1.00 0.00 H new ATOM 0 H2'' DA A 6 4.862 11.125 6.972 1.00 0.00 H new ATOM 0 H1' DA A 6 3.419 9.566 6.079 1.00 0.00 H new ATOM 0 H8 DA A 6 7.018 8.341 6.313 1.00 0.00 H new ATOM 0 H61 DA A 6 4.668 3.142 8.744 1.00 0.00 H new ATOM 0 H62 DA A 6 6.152 4.019 8.357 1.00 0.00 H new ATOM 0 H2 DA A 6 1.266 5.745 7.436 1.00 0.00 H new ATOM 189 P DC A 7 4.276 13.670 5.425 1.00 0.00 P ATOM 190 OP1 DC A 7 4.226 13.458 6.894 1.00 0.00 O ATOM 191 OP2 DC A 7 3.235 14.503 4.768 1.00 0.00 O ATOM 192 O5' DC A 7 5.710 14.263 5.060 1.00 0.00 O ATOM 193 C5' DC A 7 5.848 15.372 4.168 1.00 0.00 C ATOM 194 C4' DC A 7 5.508 16.665 4.877 1.00 0.00 C ATOM 195 O4' DC A 7 5.541 16.430 6.304 1.00 0.00 O ATOM 196 C3' DC A 7 6.476 17.820 4.649 1.00 0.00 C ATOM 197 O3' DC A 7 5.830 19.082 4.833 1.00 0.00 O ATOM 198 C2' DC A 7 7.527 17.586 5.716 1.00 0.00 C ATOM 199 C1' DC A 7 6.705 17.025 6.871 1.00 0.00 C ATOM 200 N1 DC A 7 7.401 15.986 7.642 1.00 0.00 N ATOM 201 C2 DC A 7 7.697 16.216 8.989 1.00 0.00 C ATOM 202 O2 DC A 7 7.365 17.295 9.502 1.00 0.00 O ATOM 203 N3 DC A 7 8.335 15.256 9.696 1.00 0.00 N ATOM 204 C4 DC A 7 8.676 14.108 9.107 1.00 0.00 C ATOM 205 N4 DC A 7 9.303 13.192 9.844 1.00 0.00 N ATOM 206 C5 DC A 7 8.387 13.850 7.735 1.00 0.00 C ATOM 207 C6 DC A 7 7.755 14.809 7.048 1.00 0.00 C ATOM 0 H5' DC A 7 5.192 15.238 3.308 1.00 0.00 H new ATOM 0 H5'' DC A 7 6.868 15.416 3.787 1.00 0.00 H new ATOM 0 H4' DC A 7 4.537 16.950 4.472 1.00 0.00 H new ATOM 0 H3' DC A 7 6.881 17.850 3.638 1.00 0.00 H new ATOM 0 H2' DC A 7 8.293 16.885 5.385 1.00 0.00 H new ATOM 0 H2'' DC A 7 8.038 18.509 5.992 1.00 0.00 H new ATOM 0 HO3' DC A 7 6.475 19.805 4.682 1.00 0.00 H new ATOM 0 H1' DC A 7 6.492 17.846 7.555 1.00 0.00 H new ATOM 0 H41 DC A 7 9.578 12.303 9.427 1.00 0.00 H new ATOM 0 H42 DC A 7 9.507 13.380 10.825 1.00 0.00 H new ATOM 0 H5 DC A 7 8.667 12.917 7.268 1.00 0.00 H new ATOM 0 H6 DC A 7 7.521 14.649 6.006 1.00 0.00 H new TER 220 DC A 7 HETATM 221 N5' 5AT B 1 -0.472 0.811 13.110 1.00 0.00 N HETATM 222 N1 5AT B 1 -0.290 1.936 9.852 1.00 0.00 N HETATM 223 C6 5AT B 1 0.421 0.818 10.221 1.00 0.00 C HETATM 224 C2 5AT B 1 0.303 2.979 9.178 1.00 0.00 C HETATM 225 O2 5AT B 1 -0.302 3.978 8.828 1.00 0.00 O HETATM 226 N3 5AT B 1 1.639 2.808 8.927 1.00 0.00 N HETATM 227 C4 5AT B 1 2.419 1.725 9.272 1.00 0.00 C HETATM 228 O4 5AT B 1 3.613 1.720 8.995 1.00 0.00 O HETATM 229 C5 5AT B 1 1.729 0.665 9.971 1.00 0.00 C HETATM 230 C7 5AT B 1 2.508 -0.531 10.422 1.00 0.00 C HETATM 231 C2' 5AT B 1 -2.493 0.741 9.891 1.00 0.00 C HETATM 232 C5' 5AT B 1 -1.827 0.222 12.943 1.00 0.00 C HETATM 233 C4' 5AT B 1 -2.672 1.232 12.202 1.00 0.00 C HETATM 234 O4' 5AT B 1 -1.797 2.219 11.608 1.00 0.00 O HETATM 235 C1' 5AT B 1 -1.716 2.017 10.200 1.00 0.00 C HETATM 236 C3' 5AT B 1 -3.478 0.669 11.040 1.00 0.00 C HETATM 237 O3' 5AT B 1 -4.638 1.474 10.800 1.00 0.00 O HETATM 0 H5'' 5AT B 1 -1.773 -0.714 12.387 1.00 0.00 H new HETATM 0 H2'' 5AT B 1 -2.998 0.797 8.927 1.00 0.00 H new HETATM 0 H73 5AT B 1 2.468 -0.603 11.509 1.00 0.00 H new HETATM 0 H72 5AT B 1 2.079 -1.432 9.983 1.00 0.00 H new HETATM 0 H71 5AT B 1 3.546 -0.431 10.103 1.00 0.00 H new HETATM 0 H6 5AT B 1 -0.105 0.018 10.742 1.00 0.00 H new HETATM 0 H5' 5AT B 1 -2.267 -0.009 13.913 1.00 0.00 H new HETATM 0 H4' 5AT B 1 -3.365 1.621 12.948 1.00 0.00 H new HETATM 0 H3' 5AT B 1 -3.858 -0.339 11.207 1.00 0.00 H new HETATM 0 H3 5AT B 1 2.108 3.565 8.430 1.00 0.00 H new HETATM 0 H2' 5AT B 1 -1.842 -0.133 9.859 1.00 0.00 H new HETATM 0 H1' 5AT B 1 -2.150 2.824 9.609 1.00 0.00 H new ATOM 251 P DG B 2 -5.612 1.130 9.568 1.00 0.00 P ATOM 252 OP1 DG B 2 -6.995 1.458 9.996 1.00 0.00 O ATOM 253 OP2 DG B 2 -5.301 -0.240 9.083 1.00 0.00 O ATOM 254 O5' DG B 2 -5.176 2.165 8.439 1.00 0.00 O ATOM 255 C5' DG B 2 -5.629 3.522 8.463 1.00 0.00 C ATOM 256 C4' DG B 2 -5.638 4.091 7.063 1.00 0.00 C ATOM 257 O4' DG B 2 -4.326 3.899 6.485 1.00 0.00 O ATOM 258 C3' DG B 2 -6.602 3.424 6.087 1.00 0.00 C ATOM 259 O3' DG B 2 -6.970 4.344 5.052 1.00 0.00 O ATOM 260 C2' DG B 2 -5.776 2.273 5.552 1.00 0.00 C ATOM 261 C1' DG B 2 -4.370 2.859 5.513 1.00 0.00 C ATOM 262 N9 DG B 2 -3.324 1.900 5.843 1.00 0.00 N ATOM 263 C8 DG B 2 -3.508 0.651 6.368 1.00 0.00 C ATOM 264 N7 DG B 2 -2.392 0.012 6.588 1.00 0.00 N ATOM 265 C5 DG B 2 -1.407 0.897 6.170 1.00 0.00 C ATOM 266 C6 DG B 2 0.006 0.763 6.160 1.00 0.00 C ATOM 267 O6 DG B 2 0.693 -0.193 6.537 1.00 0.00 O ATOM 268 N1 DG B 2 0.623 1.899 5.648 1.00 0.00 N ATOM 269 C2 DG B 2 -0.032 3.020 5.205 1.00 0.00 C ATOM 270 N2 DG B 2 0.739 4.013 4.747 1.00 0.00 N ATOM 271 N3 DG B 2 -1.347 3.160 5.211 1.00 0.00 N ATOM 272 C4 DG B 2 -1.967 2.067 5.703 1.00 0.00 C ATOM 0 H5' DG B 2 -4.979 4.119 9.103 1.00 0.00 H new ATOM 0 H5'' DG B 2 -6.630 3.572 8.891 1.00 0.00 H new ATOM 0 H4' DG B 2 -5.946 5.129 7.187 1.00 0.00 H new ATOM 0 H3' DG B 2 -7.542 3.098 6.532 1.00 0.00 H new ATOM 0 H2' DG B 2 -5.832 1.399 6.200 1.00 0.00 H new ATOM 0 H2'' DG B 2 -6.111 1.959 4.564 1.00 0.00 H new ATOM 0 H1' DG B 2 -4.181 3.199 4.495 1.00 0.00 H new ATOM 0 H8 DG B 2 -4.482 0.234 6.580 1.00 0.00 H new ATOM 0 H1 DG B 2 1.642 1.899 5.598 1.00 0.00 H new ATOM 0 H21 DG B 2 0.312 4.873 4.403 1.00 0.00 H new ATOM 0 H22 DG B 2 1.754 3.910 4.742 1.00 0.00 H new ATOM 284 P DC B 3 -8.013 3.900 3.910 1.00 0.00 P ATOM 285 OP1 DC B 3 -9.164 4.835 3.979 1.00 0.00 O ATOM 286 OP2 DC B 3 -8.251 2.437 4.009 1.00 0.00 O ATOM 287 O5' DC B 3 -7.228 4.187 2.553 1.00 0.00 O ATOM 288 C5' DC B 3 -6.235 5.214 2.484 1.00 0.00 C ATOM 289 C4' DC B 3 -5.532 5.183 1.146 1.00 0.00 C ATOM 290 O4' DC B 3 -4.380 4.315 1.255 1.00 0.00 O ATOM 291 C3' DC B 3 -6.353 4.609 -0.006 1.00 0.00 C ATOM 292 O3' DC B 3 -5.877 5.141 -1.250 1.00 0.00 O ATOM 293 C2' DC B 3 -6.079 3.121 0.110 1.00 0.00 C ATOM 294 C1' DC B 3 -4.622 3.089 0.576 1.00 0.00 C ATOM 295 N1 DC B 3 -4.229 1.987 1.480 1.00 0.00 N ATOM 296 C2 DC B 3 -2.875 1.625 1.538 1.00 0.00 C ATOM 297 O2 DC B 3 -2.056 2.238 0.836 1.00 0.00 O ATOM 298 N3 DC B 3 -2.494 0.618 2.355 1.00 0.00 N ATOM 299 C4 DC B 3 -3.401 -0.021 3.095 1.00 0.00 C ATOM 300 N4 DC B 3 -2.977 -1.006 3.888 1.00 0.00 N ATOM 301 C5 DC B 3 -4.783 0.323 3.056 1.00 0.00 C ATOM 302 C6 DC B 3 -5.148 1.325 2.245 1.00 0.00 C ATOM 0 H5' DC B 3 -5.509 5.080 3.286 1.00 0.00 H new ATOM 0 H5'' DC B 3 -6.700 6.188 2.634 1.00 0.00 H new ATOM 0 H4' DC B 3 -5.307 6.226 0.921 1.00 0.00 H new ATOM 0 H3' DC B 3 -7.416 4.846 0.031 1.00 0.00 H new ATOM 0 H2' DC B 3 -6.745 2.640 0.826 1.00 0.00 H new ATOM 0 H2'' DC B 3 -6.212 2.608 -0.843 1.00 0.00 H new ATOM 0 H1' DC B 3 -4.029 2.931 -0.325 1.00 0.00 H new ATOM 0 H41 DC B 3 -3.643 -1.516 4.468 1.00 0.00 H new ATOM 0 H42 DC B 3 -1.987 -1.249 3.914 1.00 0.00 H new ATOM 0 H5 DC B 3 -5.509 -0.204 3.657 1.00 0.00 H new ATOM 0 H6 DC B 3 -6.187 1.615 2.195 1.00 0.00 H new ATOM 314 P DG B 4 -6.727 4.923 -2.599 1.00 0.00 P ATOM 315 OP1 DG B 4 -7.493 6.166 -2.869 1.00 0.00 O ATOM 316 OP2 DG B 4 -7.447 3.628 -2.488 1.00 0.00 O ATOM 317 O5' DG B 4 -5.612 4.770 -3.728 1.00 0.00 O ATOM 318 C5' DG B 4 -4.448 5.603 -3.727 1.00 0.00 C ATOM 319 C4' DG B 4 -3.425 5.084 -4.712 1.00 0.00 C ATOM 320 O4' DG B 4 -2.668 4.028 -4.075 1.00 0.00 O ATOM 321 C3' DG B 4 -3.972 4.454 -5.989 1.00 0.00 C ATOM 322 O3' DG B 4 -3.017 4.542 -7.053 1.00 0.00 O ATOM 323 C2' DG B 4 -4.204 3.018 -5.574 1.00 0.00 C ATOM 324 C1' DG B 4 -3.061 2.762 -4.599 1.00 0.00 C ATOM 325 N9 DG B 4 -3.458 1.926 -3.476 1.00 0.00 N ATOM 326 C8 DG B 4 -4.682 1.950 -2.881 1.00 0.00 C ATOM 327 N7 DG B 4 -4.798 1.106 -1.894 1.00 0.00 N ATOM 328 C5 DG B 4 -3.559 0.483 -1.836 1.00 0.00 C ATOM 329 C6 DG B 4 -3.079 -0.526 -0.965 1.00 0.00 C ATOM 330 O6 DG B 4 -3.670 -1.085 -0.035 1.00 0.00 O ATOM 331 N1 DG B 4 -1.765 -0.873 -1.260 1.00 0.00 N ATOM 332 C2 DG B 4 -1.007 -0.314 -2.257 1.00 0.00 C ATOM 333 N2 DG B 4 0.242 -0.782 -2.382 1.00 0.00 N ATOM 334 N3 DG B 4 -1.439 0.634 -3.072 1.00 0.00 N ATOM 335 C4 DG B 4 -2.717 0.980 -2.808 1.00 0.00 C ATOM 0 H5' DG B 4 -4.016 5.633 -2.727 1.00 0.00 H new ATOM 0 H5'' DG B 4 -4.725 6.625 -3.986 1.00 0.00 H new ATOM 0 H4' DG B 4 -2.857 5.971 -4.994 1.00 0.00 H new ATOM 0 H3' DG B 4 -4.869 4.943 -6.368 1.00 0.00 H new ATOM 0 H2' DG B 4 -5.177 2.885 -5.101 1.00 0.00 H new ATOM 0 H2'' DG B 4 -4.169 2.339 -6.426 1.00 0.00 H new ATOM 0 H1' DG B 4 -2.262 2.247 -5.133 1.00 0.00 H new ATOM 0 H8 DG B 4 -5.480 2.605 -3.196 1.00 0.00 H new ATOM 0 H1 DG B 4 -1.331 -1.600 -0.691 1.00 0.00 H new ATOM 0 H21 DG B 4 0.857 -0.408 -3.104 1.00 0.00 H new ATOM 0 H22 DG B 4 0.578 -1.513 -1.755 1.00 0.00 H new ATOM 347 P DC B 5 -3.476 4.243 -8.566 1.00 0.00 P ATOM 348 OP1 DC B 5 -3.257 5.487 -9.349 1.00 0.00 O ATOM 349 OP2 DC B 5 -4.826 3.624 -8.539 1.00 0.00 O ATOM 350 O5' DC B 5 -2.441 3.141 -9.071 1.00 0.00 O ATOM 351 C5' DC B 5 -1.300 3.502 -9.850 1.00 0.00 C ATOM 352 C4' DC B 5 -0.097 2.675 -9.451 1.00 0.00 C ATOM 353 O4' DC B 5 -0.415 1.966 -8.226 1.00 0.00 O ATOM 354 C3' DC B 5 0.295 1.583 -10.443 1.00 0.00 C ATOM 355 O3' DC B 5 1.687 1.260 -10.336 1.00 0.00 O ATOM 356 C2' DC B 5 -0.570 0.419 -10.009 1.00 0.00 C ATOM 357 C1' DC B 5 -0.628 0.581 -8.502 1.00 0.00 C ATOM 358 N1 DC B 5 -1.908 0.178 -7.895 1.00 0.00 N ATOM 359 C2 DC B 5 -1.903 -0.797 -6.891 1.00 0.00 C ATOM 360 O2 DC B 5 -0.823 -1.295 -6.541 1.00 0.00 O ATOM 361 N3 DC B 5 -3.075 -1.174 -6.330 1.00 0.00 N ATOM 362 C4 DC B 5 -4.217 -0.617 -6.737 1.00 0.00 C ATOM 363 N4 DC B 5 -5.349 -1.017 -6.154 1.00 0.00 N ATOM 364 C5 DC B 5 -4.252 0.377 -7.758 1.00 0.00 C ATOM 365 C6 DC B 5 -3.084 0.741 -8.303 1.00 0.00 C ATOM 0 H5' DC B 5 -1.081 4.561 -9.714 1.00 0.00 H new ATOM 0 H5'' DC B 5 -1.514 3.354 -10.908 1.00 0.00 H new ATOM 0 H4' DC B 5 0.724 3.388 -9.376 1.00 0.00 H new ATOM 0 H3' DC B 5 0.148 1.870 -11.484 1.00 0.00 H new ATOM 0 H2' DC B 5 -1.562 0.464 -10.458 1.00 0.00 H new ATOM 0 H2'' DC B 5 -0.133 -0.538 -10.296 1.00 0.00 H new ATOM 0 H1' DC B 5 0.129 -0.074 -8.071 1.00 0.00 H new ATOM 0 H41 DC B 5 -6.241 -0.613 -6.440 1.00 0.00 H new ATOM 0 H42 DC B 5 -5.322 -1.727 -5.422 1.00 0.00 H new ATOM 0 H5 DC B 5 -5.183 0.819 -8.079 1.00 0.00 H new ATOM 0 H6 DC B 5 -3.072 1.493 -9.078 1.00 0.00 H new ATOM 377 P DA B 6 2.532 0.925 -11.664 1.00 0.00 P ATOM 378 OP1 DA B 6 3.699 1.844 -11.684 1.00 0.00 O ATOM 379 OP2 DA B 6 1.608 0.890 -12.827 1.00 0.00 O ATOM 380 O5' DA B 6 3.069 -0.556 -11.423 1.00 0.00 O ATOM 381 C5' DA B 6 4.448 -0.877 -11.609 1.00 0.00 C ATOM 382 C4' DA B 6 4.734 -2.284 -11.134 1.00 0.00 C ATOM 383 O4' DA B 6 3.631 -2.730 -10.312 1.00 0.00 O ATOM 384 C3' DA B 6 4.864 -3.354 -12.213 1.00 0.00 C ATOM 385 O3' DA B 6 5.691 -4.434 -11.768 1.00 0.00 O ATOM 386 C2' DA B 6 3.434 -3.794 -12.424 1.00 0.00 C ATOM 387 C1' DA B 6 2.842 -3.682 -11.025 1.00 0.00 C ATOM 388 N9 DA B 6 1.468 -3.191 -11.035 1.00 0.00 N ATOM 389 C8 DA B 6 0.967 -2.224 -11.866 1.00 0.00 C ATOM 390 N7 DA B 6 -0.302 -1.962 -11.666 1.00 0.00 N ATOM 391 C5 DA B 6 -0.658 -2.814 -10.628 1.00 0.00 C ATOM 392 C6 DA B 6 -1.869 -3.020 -9.945 1.00 0.00 C ATOM 393 N6 DA B 6 -2.993 -2.354 -10.214 1.00 0.00 N ATOM 394 N1 DA B 6 -1.886 -3.946 -8.962 1.00 0.00 N ATOM 395 C2 DA B 6 -0.757 -4.612 -8.690 1.00 0.00 C ATOM 396 N3 DA B 6 0.442 -4.506 -9.259 1.00 0.00 N ATOM 397 C4 DA B 6 0.424 -3.579 -10.232 1.00 0.00 C ATOM 0 H5' DA B 6 5.069 -0.169 -11.061 1.00 0.00 H new ATOM 0 H5'' DA B 6 4.710 -0.782 -12.663 1.00 0.00 H new ATOM 0 H4' DA B 6 5.697 -2.196 -10.631 1.00 0.00 H new ATOM 0 H3' DA B 6 5.336 -2.996 -13.128 1.00 0.00 H new ATOM 0 H2' DA B 6 2.914 -3.154 -13.137 1.00 0.00 H new ATOM 0 H2'' DA B 6 3.376 -4.812 -12.809 1.00 0.00 H new ATOM 0 H1' DA B 6 2.842 -4.673 -10.571 1.00 0.00 H new ATOM 0 H8 DA B 6 1.562 -1.724 -12.616 1.00 0.00 H new ATOM 0 H61 DA B 6 -3.841 -2.549 -9.682 1.00 0.00 H new ATOM 0 H62 DA B 6 -3.004 -1.650 -10.952 1.00 0.00 H new ATOM 0 H2 DA B 6 -0.829 -5.340 -7.895 1.00 0.00 H new ATOM 409 P DC B 7 6.439 -5.364 -12.846 1.00 0.00 P ATOM 410 OP1 DC B 7 7.028 -4.471 -13.876 1.00 0.00 O ATOM 411 OP2 DC B 7 5.505 -6.443 -13.258 1.00 0.00 O ATOM 412 O5' DC B 7 7.635 -6.024 -12.025 1.00 0.00 O ATOM 413 C5' DC B 7 7.762 -5.822 -10.616 1.00 0.00 C ATOM 414 C4' DC B 7 9.220 -5.723 -10.230 1.00 0.00 C ATOM 415 O4' DC B 7 9.884 -4.847 -11.170 1.00 0.00 O ATOM 416 C3' DC B 7 9.493 -5.109 -8.862 1.00 0.00 C ATOM 417 O3' DC B 7 10.741 -5.562 -8.330 1.00 0.00 O ATOM 418 C2' DC B 7 9.537 -3.625 -9.167 1.00 0.00 C ATOM 419 C1' DC B 7 10.168 -3.594 -10.554 1.00 0.00 C ATOM 420 N1 DC B 7 9.643 -2.535 -11.429 1.00 0.00 N ATOM 421 C2 DC B 7 10.513 -1.546 -11.898 1.00 0.00 C ATOM 422 O2 DC B 7 11.706 -1.587 -11.564 1.00 0.00 O ATOM 423 N3 DC B 7 10.031 -0.571 -12.702 1.00 0.00 N ATOM 424 C4 DC B 7 8.740 -0.562 -13.039 1.00 0.00 C ATOM 425 N4 DC B 7 8.310 0.419 -13.833 1.00 0.00 N ATOM 426 C5 DC B 7 7.833 -1.559 -12.577 1.00 0.00 C ATOM 427 C6 DC B 7 8.323 -2.517 -11.780 1.00 0.00 C ATOM 0 H5' DC B 7 7.292 -6.646 -10.080 1.00 0.00 H new ATOM 0 H5'' DC B 7 7.239 -4.912 -10.324 1.00 0.00 H new ATOM 0 H4' DC B 7 9.577 -6.753 -10.222 1.00 0.00 H new ATOM 0 H3' DC B 7 8.748 -5.377 -8.113 1.00 0.00 H new ATOM 0 H2' DC B 7 8.542 -3.180 -9.163 1.00 0.00 H new ATOM 0 H2'' DC B 7 10.134 -3.078 -8.437 1.00 0.00 H new ATOM 0 HO3' DC B 7 10.891 -5.151 -7.453 1.00 0.00 H new ATOM 0 H1' DC B 7 11.232 -3.397 -10.425 1.00 0.00 H new ATOM 0 H41 DC B 7 7.329 0.457 -14.111 1.00 0.00 H new ATOM 0 H42 DC B 7 8.962 1.131 -14.162 1.00 0.00 H new ATOM 0 H5 DC B 7 6.791 -1.543 -12.859 1.00 0.00 H new ATOM 0 H6 DC B 7 7.664 -3.288 -11.409 1.00 0.00 H new TER 440 DC B 7 HETATM 441 N TRP A 0 -8.947 -6.677 -9.832 1.00 0.00 N HETATM 442 CA TRP A 0 -7.823 -7.621 -9.558 1.00 0.00 C HETATM 443 C TRP A 0 -8.070 -8.408 -8.270 1.00 0.00 C HETATM 444 O TRP A 0 -8.222 -9.627 -8.295 1.00 0.00 O HETATM 445 CB TRP A 0 -6.492 -6.856 -9.427 1.00 0.00 C HETATM 446 CG TRP A 0 -6.180 -5.856 -10.536 1.00 0.00 C HETATM 447 CD1 TRP A 0 -7.059 -4.999 -11.169 1.00 0.00 C HETATM 448 CD2 TRP A 0 -4.885 -5.592 -11.137 1.00 0.00 C HETATM 449 NE1 TRP A 0 -6.399 -4.244 -12.103 1.00 0.00 N HETATM 450 CE2 TRP A 0 -5.077 -4.584 -12.107 1.00 0.00 C HETATM 451 CE3 TRP A 0 -3.581 -6.101 -10.961 1.00 0.00 C HETATM 452 CZ2 TRP A 0 -4.037 -4.083 -12.884 1.00 0.00 C HETATM 453 CZ3 TRP A 0 -2.556 -5.596 -11.739 1.00 0.00 C HETATM 454 CH2 TRP A 0 -2.789 -4.598 -12.687 1.00 0.00 C HETATM 0 H1 TRP A 0 -8.824 -6.255 -10.775 1.00 0.00 H new HETATM 0 H2 TRP A 0 -9.849 -7.193 -9.799 1.00 0.00 H new HETATM 0 H3 TRP A 0 -8.951 -5.925 -9.114 1.00 0.00 H new HETATM 0 HA TRP A 0 -7.766 -8.314 -10.397 1.00 0.00 H new HETATM 0 HB2 TRP A 0 -6.495 -6.324 -8.476 1.00 0.00 H new HETATM 0 HB3 TRP A 0 -5.681 -7.583 -9.383 1.00 0.00 H new HETATM 0 HD1 TRP A 0 -8.116 -4.933 -10.958 1.00 0.00 H new HETATM 0 HE1 TRP A 0 -6.828 -3.538 -12.702 1.00 0.00 H new HETATM 0 HE3 TRP A 0 -3.387 -6.872 -10.231 1.00 0.00 H new HETATM 0 HZ2 TRP A 0 -4.212 -3.311 -13.619 1.00 0.00 H new HETATM 0 HZ3 TRP A 0 -1.555 -5.981 -11.611 1.00 0.00 H new HETATM 0 HH2 TRP A 0 -1.964 -4.226 -13.277 1.00 0.00 H new HETATM 467 N TRP B 0 2.197 1.129 14.363 1.00 0.00 N HETATM 468 CA TRP B 0 1.243 2.238 14.066 1.00 0.00 C HETATM 469 C TRP B 0 -0.199 1.728 14.040 1.00 0.00 C HETATM 470 O TRP B 0 -1.034 2.158 14.833 1.00 0.00 O HETATM 471 CB TRP B 0 1.565 2.882 12.705 1.00 0.00 C HETATM 472 CG TRP B 0 3.022 3.275 12.478 1.00 0.00 C HETATM 473 CD1 TRP B 0 4.150 2.574 12.855 1.00 0.00 C HETATM 474 CD2 TRP B 0 3.513 4.461 11.801 1.00 0.00 C HETATM 475 NE1 TRP B 0 5.279 3.243 12.462 1.00 0.00 N HETATM 476 CE2 TRP B 0 4.923 4.394 11.821 1.00 0.00 C HETATM 477 CE3 TRP B 0 2.912 5.578 11.179 1.00 0.00 C HETATM 478 CZ2 TRP B 0 5.729 5.379 11.255 1.00 0.00 C HETATM 479 CZ3 TRP B 0 3.723 6.549 10.621 1.00 0.00 C HETATM 480 CH2 TRP B 0 5.115 6.443 10.663 1.00 0.00 C HETATM 0 H1 TRP B 0 3.158 1.514 14.459 1.00 0.00 H new HETATM 0 H2 TRP B 0 1.921 0.662 15.250 1.00 0.00 H new HETATM 0 H3 TRP B 0 2.177 0.437 13.587 1.00 0.00 H new HETATM 0 HA TRP B 0 1.349 2.980 14.857 1.00 0.00 H new HETATM 0 HB2 TRP B 0 1.270 2.188 11.918 1.00 0.00 H new HETATM 0 HB3 TRP B 0 0.947 3.773 12.592 1.00 0.00 H new HETATM 0 HD1 TRP B 0 4.143 1.633 13.384 1.00 0.00 H new HETATM 0 HE1 TRP B 0 6.236 2.930 12.623 1.00 0.00 H new HETATM 0 HE3 TRP B 0 1.837 5.672 11.140 1.00 0.00 H new HETATM 0 HZ2 TRP B 0 6.806 5.302 11.284 1.00 0.00 H new HETATM 0 HZ3 TRP B 0 3.271 7.406 10.143 1.00 0.00 H new HETATM 0 HH2 TRP B 0 5.718 7.220 10.217 1.00 0.00 H new CONECT 1 12 18 443 CONECT 2 3 4 15 CONECT 3 2 9 19 CONECT 4 2 5 6 CONECT 5 4 CONECT 6 4 7 20 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 3 7 10 CONECT 10 9 21 22 23 CONECT 11 15 16 24 25 CONECT 12 1 13 26 27 CONECT 13 12 14 16 28 CONECT 14 13 15 CONECT 15 2 11 14 29 CONECT 16 11 13 17 30 CONECT 17 16 31 CONECT 18 1 CONECT 19 3 CONECT 20 6 CONECT 21 10 CONECT 22 10 CONECT 23 10 CONECT 24 11 CONECT 25 11 CONECT 26 12 CONECT 27 12 CONECT 28 13 CONECT 29 15 CONECT 30 16 CONECT 31 17 CONECT 221 232 238 469 CONECT 222 223 224 235 CONECT 223 222 229 239 CONECT 224 222 225 226 CONECT 225 224 CONECT 226 224 227 240 CONECT 227 226 228 229 CONECT 228 227 CONECT 229 223 227 230 CONECT 230 229 241 242 243 CONECT 231 235 236 244 245 CONECT 232 221 233 246 247 CONECT 233 232 234 236 248 CONECT 234 233 235 CONECT 235 222 231 234 249 CONECT 236 231 233 237 250 CONECT 237 236 251 CONECT 238 221 CONECT 239 223 CONECT 240 226 CONECT 241 230 CONECT 242 230 CONECT 243 230 CONECT 244 231 CONECT 245 231 CONECT 246 232 CONECT 247 232 CONECT 248 233 CONECT 249 235 CONECT 250 236 CONECT 251 237 CONECT 443 1 CONECT 469 221 END