USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 284 hydrogens (0 hets) HEADER ANTIMICROBIAL PROTEIN 06-FEB-15 2MZ6 TITLE NMR STRUCTURE OF PROTEGRIN-3 (PG3) IN THE PRESENCE OF DPC MICELLES COMPND MOL_ID: 1; COMPND 2 MOLECULE: PROTEGRIN-3; COMPND 3 CHAIN: A, B; COMPND 4 FRAGMENT: UNP RESIDUES 131-148; COMPND 5 SYNONYM: PG-3; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 ORGANISM_SCIENTIFIC: SUS SCROFA; SOURCE 4 ORGANISM_COMMON: PIGS,SWINE,WILD BOAR; SOURCE 5 ORGANISM_TAXID: 9823 KEYWDS PROTEGRIN, ANTIMICROBIAL PROTEIN, DPC MICELLE, DIMER EXPDTA SOLUTION NMR AUTHOR K.S.USACHEV,S.V.EFIMOV,O.A.KOLOSOVA,E.A.KLOCHKOVA,A.V.AGANOV, AUTHOR 2 V.V.KLOCHKOV REVDAT 3 27-MAY-15 2MZ6 1 JRNL REVDAT 2 01-APR-15 2MZ6 1 JRNL REVDAT 1 25-MAR-15 2MZ6 0 JRNL AUTH K.S.USACHEV,S.V.EFIMOV,O.A.KOLOSOVA,E.A.KLOCHKOVA, JRNL AUTH 2 A.V.AGANOV,V.V.KLOCHKOV JRNL TITL ANTIMICROBIAL PEPTIDE PROTEGRIN-3 ADOPT AN ANTIPARALLEL JRNL TITL 2 DIMER IN THE PRESENCE OF DPC MICELLES: A HIGH-RESOLUTION NMR JRNL TITL 3 STUDY. JRNL REF J.BIOMOL.NMR V. 62 71 2015 JRNL REFN ISSN 0925-2738 JRNL PMID 25786621 JRNL DOI 10.1007/S10858-015-9920-0 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR_NIH REMARK 3 AUTHORS : SCHWIETERS, KUSZEWSKI, TJANDRA AND CLORE REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2MZ6 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-FEB-15. REMARK 100 THE RCSB ID CODE IS RCSB104219. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 293 REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 3 MG/ML PEPTIDE, 20 MG/ML [U-99% REMARK 210 2H] DPC, 0.01 % [U-99% 2H] TSP, REMARK 210 90% H2O/10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D DQF-COSY; 2D 1H-1H COSY; 2D REMARK 210 1H-1H TOCSY; 2D 1H-1H NOESY; 2D REMARK 210 1H-15N HSQC; 2D 1H-13C HSQC REMARK 210 SPECTROMETER FIELD STRENGTH : 700 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NMRPIPE, SPARKY, X-PLOR_NIH REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED REMARK 210 ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : BACK CALCULATED DATA AGREE WITH REMARK 210 EXPERIMENTAL NOESY SPECTRUM REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 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 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 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 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: DIMERIC REMARK 350 SOFTWARE USED: PISA REMARK 350 TOTAL BURIED SURFACE AREA: 560 ANGSTROM**2 REMARK 350 SURFACE AREA OF THE COMPLEX: 4000 ANGSTROM**2 REMARK 350 CHANGE IN SOLVENT FREE ENERGY: -1.0 KCAL/MOL 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 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 ARG A 10 -129.05 52.84 REMARK 500 ARG A 11 47.11 -109.29 REMARK 500 ARG B 10 -129.53 52.52 REMARK 500 ARG B 11 41.73 -109.97 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 25474 RELATED DB: BMRB REMARK 900 RELATED ID: 2MZ5 RELATED DB: PDB DBREF 2MZ6 A 1 18 UNP P32196 PG3_PIG 131 148 DBREF 2MZ6 B 1 18 UNP P32196 PG3_PIG 131 148 SEQRES 1 A 18 ARG GLY GLY GLY LEU CYS TYR CYS ARG ARG ARG PHE CYS SEQRES 2 A 18 VAL CYS VAL GLY ARG SEQRES 1 B 18 ARG GLY GLY GLY LEU CYS TYR CYS ARG ARG ARG PHE CYS SEQRES 2 B 18 VAL CYS VAL GLY ARG SHEET 1 A 4 LEU A 5 ARG A 9 0 SHEET 2 A 4 PHE A 12 GLY A 17 -1 O VAL A 14 N TYR A 7 SHEET 3 A 4 PHE B 12 GLY B 17 -1 O CYS B 15 N CYS A 15 SHEET 4 A 4 GLY B 4 ARG B 9 -1 N TYR B 7 O VAL B 14 SSBOND *** CYS A 6 CYS A 15 1555 1555 2.02 SSBOND *** CYS A 8 CYS A 13 1555 1555 2.02 SSBOND *** CYS B 6 CYS B 15 1555 1555 2.02 SSBOND *** CYS B 8 CYS B 13 1555 1555 2.02 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 Single : A 1 ARG N :NH3+ 149:sc= 0.0216 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 1 ARG N :NH3+ -153:sc= -0.211 (180deg=-1.11) USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 40.707 9.157 -12.634 1.00 0.00 N ATOM 2 CA ARG A 1 39.244 9.078 -12.918 1.00 0.00 C ATOM 3 C ARG A 1 38.482 8.666 -11.655 1.00 0.00 C ATOM 4 O ARG A 1 39.067 8.427 -10.616 1.00 0.00 O ATOM 5 CB ARG A 1 39.108 8.005 -14.000 1.00 0.00 C ATOM 6 CG ARG A 1 38.954 8.671 -15.372 1.00 0.00 C ATOM 7 CD ARG A 1 40.205 8.409 -16.215 1.00 0.00 C ATOM 8 NE ARG A 1 40.019 7.035 -16.766 1.00 0.00 N ATOM 9 CZ ARG A 1 40.759 6.607 -17.760 1.00 0.00 C ATOM 10 NH1 ARG A 1 41.678 7.374 -18.289 1.00 0.00 N ATOM 11 NH2 ARG A 1 40.577 5.402 -18.228 1.00 0.00 N ATOM 0 H1 ARG A 1 41.241 8.914 -13.493 1.00 0.00 H new ATOM 0 H2 ARG A 1 40.951 10.123 -12.336 1.00 0.00 H new ATOM 0 H3 ARG A 1 40.950 8.489 -11.875 1.00 0.00 H new ATOM 0 HA ARG A 1 38.833 10.035 -13.239 1.00 0.00 H new ATOM 0 HB2 ARG A 1 39.985 7.357 -13.996 1.00 0.00 H new ATOM 0 HB3 ARG A 1 38.244 7.373 -13.793 1.00 0.00 H new ATOM 0 HG2 ARG A 1 38.073 8.280 -15.880 1.00 0.00 H new ATOM 0 HG3 ARG A 1 38.803 9.744 -15.252 1.00 0.00 H new ATOM 0 HD2 ARG A 1 40.304 9.144 -17.014 1.00 0.00 H new ATOM 0 HD3 ARG A 1 41.109 8.472 -15.610 1.00 0.00 H new ATOM 0 HE ARG A 1 39.309 6.422 -16.365 1.00 0.00 H new ATOM 0 HH11 ARG A 1 41.825 8.317 -17.928 1.00 0.00 H new ATOM 0 HH12 ARG A 1 42.247 7.029 -19.062 1.00 0.00 H new ATOM 0 HH21 ARG A 1 39.862 4.799 -17.820 1.00 0.00 H new ATOM 0 HH22 ARG A 1 41.150 5.063 -19.001 1.00 0.00 H new ATOM 27 N GLY A 2 37.181 8.582 -11.738 1.00 0.00 N ATOM 28 CA GLY A 2 36.379 8.185 -10.545 1.00 0.00 C ATOM 29 C GLY A 2 36.083 6.686 -10.604 1.00 0.00 C ATOM 30 O GLY A 2 36.440 6.010 -11.550 1.00 0.00 O ATOM 0 H GLY A 2 36.639 8.771 -12.581 1.00 0.00 H new ATOM 0 HA2 GLY A 2 36.924 8.423 -9.632 1.00 0.00 H new ATOM 0 HA3 GLY A 2 35.447 8.749 -10.516 1.00 0.00 H new ATOM 34 N GLY A 3 35.432 6.160 -9.601 1.00 0.00 N ATOM 35 CA GLY A 3 35.112 4.704 -9.598 1.00 0.00 C ATOM 36 C GLY A 3 34.255 4.370 -8.375 1.00 0.00 C ATOM 37 O GLY A 3 33.445 5.164 -7.939 1.00 0.00 O ATOM 0 H GLY A 3 35.108 6.677 -8.783 1.00 0.00 H new ATOM 0 HA2 GLY A 3 34.581 4.436 -10.511 1.00 0.00 H new ATOM 0 HA3 GLY A 3 36.032 4.119 -9.581 1.00 0.00 H new ATOM 41 N GLY A 4 34.428 3.200 -7.820 1.00 0.00 N ATOM 42 CA GLY A 4 33.624 2.813 -6.625 1.00 0.00 C ATOM 43 C GLY A 4 34.454 1.896 -5.725 1.00 0.00 C ATOM 44 O GLY A 4 35.290 1.146 -6.189 1.00 0.00 O ATOM 0 H GLY A 4 35.091 2.496 -8.143 1.00 0.00 H new ATOM 0 HA2 GLY A 4 33.321 3.703 -6.074 1.00 0.00 H new ATOM 0 HA3 GLY A 4 32.711 2.305 -6.937 1.00 0.00 H new ATOM 48 N LEU A 5 34.228 1.951 -4.440 1.00 0.00 N ATOM 49 CA LEU A 5 35.003 1.082 -3.505 1.00 0.00 C ATOM 50 C LEU A 5 34.072 0.063 -2.843 1.00 0.00 C ATOM 51 O LEU A 5 33.034 0.409 -2.314 1.00 0.00 O ATOM 52 CB LEU A 5 35.584 2.041 -2.460 1.00 0.00 C ATOM 53 CG LEU A 5 37.109 2.109 -2.602 1.00 0.00 C ATOM 54 CD1 LEU A 5 37.715 0.725 -2.348 1.00 0.00 C ATOM 55 CD2 LEU A 5 37.474 2.574 -4.015 1.00 0.00 C ATOM 0 H LEU A 5 33.540 2.560 -3.996 1.00 0.00 H new ATOM 0 HA LEU A 5 35.783 0.517 -4.014 1.00 0.00 H new ATOM 0 HB2 LEU A 5 35.154 3.034 -2.587 1.00 0.00 H new ATOM 0 HB3 LEU A 5 35.318 1.704 -1.458 1.00 0.00 H new ATOM 0 HG LEU A 5 37.505 2.816 -1.873 1.00 0.00 H new ATOM 0 HD11 LEU A 5 38.799 0.778 -2.450 1.00 0.00 H new ATOM 0 HD12 LEU A 5 37.461 0.396 -1.340 1.00 0.00 H new ATOM 0 HD13 LEU A 5 37.317 0.015 -3.073 1.00 0.00 H new ATOM 0 HD21 LEU A 5 38.558 2.622 -4.114 1.00 0.00 H new ATOM 0 HD22 LEU A 5 37.074 1.870 -4.744 1.00 0.00 H new ATOM 0 HD23 LEU A 5 37.050 3.562 -4.194 1.00 0.00 H new ATOM 67 N CYS A 6 34.436 -1.192 -2.869 1.00 0.00 N ATOM 68 CA CYS A 6 33.572 -2.234 -2.241 1.00 0.00 C ATOM 69 C CYS A 6 34.420 -3.187 -1.394 1.00 0.00 C ATOM 70 O CYS A 6 35.402 -3.734 -1.854 1.00 0.00 O ATOM 71 CB CYS A 6 32.938 -2.981 -3.415 1.00 0.00 C ATOM 72 SG CYS A 6 31.360 -2.204 -3.844 1.00 0.00 S ATOM 0 H CYS A 6 35.294 -1.540 -3.298 1.00 0.00 H new ATOM 0 HA CYS A 6 32.822 -1.803 -1.578 1.00 0.00 H new ATOM 0 HB2 CYS A 6 33.608 -2.966 -4.274 1.00 0.00 H new ATOM 0 HB3 CYS A 6 32.781 -4.027 -3.152 1.00 0.00 H new ATOM 77 N TYR A 7 34.043 -3.389 -0.160 1.00 0.00 N ATOM 78 CA TYR A 7 34.823 -4.308 0.720 1.00 0.00 C ATOM 79 C TYR A 7 33.944 -5.481 1.164 1.00 0.00 C ATOM 80 O TYR A 7 32.828 -5.297 1.610 1.00 0.00 O ATOM 81 CB TYR A 7 35.229 -3.455 1.924 1.00 0.00 C ATOM 82 CG TYR A 7 36.683 -3.065 1.800 1.00 0.00 C ATOM 83 CD1 TYR A 7 37.081 -2.149 0.819 1.00 0.00 C ATOM 84 CD2 TYR A 7 37.632 -3.619 2.667 1.00 0.00 C ATOM 85 CE1 TYR A 7 38.429 -1.788 0.705 1.00 0.00 C ATOM 86 CE2 TYR A 7 38.980 -3.258 2.553 1.00 0.00 C ATOM 87 CZ TYR A 7 39.378 -2.342 1.573 1.00 0.00 C ATOM 88 OH TYR A 7 40.707 -1.985 1.460 1.00 0.00 O ATOM 0 H TYR A 7 33.229 -2.958 0.277 1.00 0.00 H new ATOM 0 HA TYR A 7 35.689 -4.732 0.213 1.00 0.00 H new ATOM 0 HB2 TYR A 7 34.606 -2.562 1.977 1.00 0.00 H new ATOM 0 HB3 TYR A 7 35.068 -4.011 2.848 1.00 0.00 H new ATOM 0 HD1 TYR A 7 36.349 -1.721 0.150 1.00 0.00 H new ATOM 0 HD2 TYR A 7 37.324 -4.325 3.424 1.00 0.00 H new ATOM 0 HE1 TYR A 7 38.737 -1.082 -0.052 1.00 0.00 H new ATOM 0 HE2 TYR A 7 39.712 -3.686 3.221 1.00 0.00 H new ATOM 0 HH TYR A 7 41.232 -2.459 2.138 1.00 0.00 H new ATOM 98 N CYS A 8 34.437 -6.684 1.041 1.00 0.00 N ATOM 99 CA CYS A 8 33.629 -7.869 1.453 1.00 0.00 C ATOM 100 C CYS A 8 34.454 -8.782 2.366 1.00 0.00 C ATOM 101 O CYS A 8 35.615 -9.041 2.114 1.00 0.00 O ATOM 102 CB CYS A 8 33.283 -8.587 0.145 1.00 0.00 C ATOM 103 SG CYS A 8 31.500 -8.894 0.070 1.00 0.00 S ATOM 0 H CYS A 8 35.364 -6.898 0.673 1.00 0.00 H new ATOM 0 HA CYS A 8 32.737 -7.586 2.011 1.00 0.00 H new ATOM 0 HB2 CYS A 8 33.594 -7.982 -0.707 1.00 0.00 H new ATOM 0 HB3 CYS A 8 33.827 -9.529 0.081 1.00 0.00 H new ATOM 108 N ARG A 9 33.862 -9.271 3.422 1.00 0.00 N ATOM 109 CA ARG A 9 34.608 -10.168 4.353 1.00 0.00 C ATOM 110 C ARG A 9 33.625 -11.037 5.146 1.00 0.00 C ATOM 111 O ARG A 9 32.568 -10.587 5.544 1.00 0.00 O ATOM 112 CB ARG A 9 35.370 -9.227 5.290 1.00 0.00 C ATOM 113 CG ARG A 9 36.877 -9.360 5.044 1.00 0.00 C ATOM 114 CD ARG A 9 37.617 -9.369 6.384 1.00 0.00 C ATOM 115 NE ARG A 9 38.933 -8.724 6.104 1.00 0.00 N ATOM 116 CZ ARG A 9 39.928 -8.839 6.950 1.00 0.00 C ATOM 117 NH1 ARG A 9 39.788 -9.518 8.060 1.00 0.00 N ATOM 118 NH2 ARG A 9 41.071 -8.268 6.684 1.00 0.00 N ATOM 0 H ARG A 9 32.893 -9.088 3.681 1.00 0.00 H new ATOM 0 HA ARG A 9 35.280 -10.845 3.825 1.00 0.00 H new ATOM 0 HB2 ARG A 9 35.054 -8.197 5.122 1.00 0.00 H new ATOM 0 HB3 ARG A 9 35.139 -9.466 6.328 1.00 0.00 H new ATOM 0 HG2 ARG A 9 37.087 -10.278 4.495 1.00 0.00 H new ATOM 0 HG3 ARG A 9 37.230 -8.533 4.428 1.00 0.00 H new ATOM 0 HD2 ARG A 9 37.062 -8.820 7.145 1.00 0.00 H new ATOM 0 HD3 ARG A 9 37.747 -10.385 6.756 1.00 0.00 H new ATOM 0 HE ARG A 9 39.060 -8.188 5.245 1.00 0.00 H new ATOM 0 HH11 ARG A 9 38.897 -9.965 8.275 1.00 0.00 H new ATOM 0 HH12 ARG A 9 40.570 -9.600 8.710 1.00 0.00 H new ATOM 0 HH21 ARG A 9 41.187 -7.736 5.822 1.00 0.00 H new ATOM 0 HH22 ARG A 9 41.849 -8.354 7.338 1.00 0.00 H new ATOM 132 N ARG A 10 33.963 -12.280 5.380 1.00 0.00 N ATOM 133 CA ARG A 10 33.047 -13.176 6.148 1.00 0.00 C ATOM 134 C ARG A 10 31.642 -13.161 5.517 1.00 0.00 C ATOM 135 O ARG A 10 31.495 -13.355 4.326 1.00 0.00 O ATOM 136 CB ARG A 10 33.038 -12.598 7.569 1.00 0.00 C ATOM 137 CG ARG A 10 32.639 -13.689 8.566 1.00 0.00 C ATOM 138 CD ARG A 10 33.508 -13.578 9.822 1.00 0.00 C ATOM 139 NE ARG A 10 33.767 -14.987 10.239 1.00 0.00 N ATOM 140 CZ ARG A 10 34.244 -15.255 11.430 1.00 0.00 C ATOM 141 NH1 ARG A 10 34.503 -14.292 12.279 1.00 0.00 N ATOM 142 NH2 ARG A 10 34.464 -16.494 11.774 1.00 0.00 N ATOM 0 H ARG A 10 34.834 -12.713 5.072 1.00 0.00 H new ATOM 0 HA ARG A 10 33.369 -14.217 6.145 1.00 0.00 H new ATOM 0 HB2 ARG A 10 34.024 -12.206 7.819 1.00 0.00 H new ATOM 0 HB3 ARG A 10 32.339 -11.764 7.629 1.00 0.00 H new ATOM 0 HG2 ARG A 10 31.586 -13.588 8.830 1.00 0.00 H new ATOM 0 HG3 ARG A 10 32.761 -14.673 8.113 1.00 0.00 H new ATOM 0 HD2 ARG A 10 34.439 -13.051 9.612 1.00 0.00 H new ATOM 0 HD3 ARG A 10 32.997 -13.022 10.608 1.00 0.00 H new ATOM 0 HE ARG A 10 33.571 -15.749 9.591 1.00 0.00 H new ATOM 0 HH11 ARG A 10 34.334 -13.321 12.016 1.00 0.00 H new ATOM 0 HH12 ARG A 10 34.874 -14.513 13.203 1.00 0.00 H new ATOM 0 HH21 ARG A 10 34.265 -17.249 11.117 1.00 0.00 H new ATOM 0 HH22 ARG A 10 34.835 -16.708 12.700 1.00 0.00 H new ATOM 156 N ARG A 11 30.611 -12.935 6.294 1.00 0.00 N ATOM 157 CA ARG A 11 29.234 -12.912 5.719 1.00 0.00 C ATOM 158 C ARG A 11 28.685 -11.483 5.715 1.00 0.00 C ATOM 159 O ARG A 11 27.564 -11.238 6.119 1.00 0.00 O ATOM 160 CB ARG A 11 28.404 -13.804 6.644 1.00 0.00 C ATOM 161 CG ARG A 11 27.243 -14.423 5.859 1.00 0.00 C ATOM 162 CD ARG A 11 27.336 -15.950 5.917 1.00 0.00 C ATOM 163 NE ARG A 11 27.918 -16.352 4.604 1.00 0.00 N ATOM 164 CZ ARG A 11 27.206 -16.278 3.505 1.00 0.00 C ATOM 165 NH1 ARG A 11 25.970 -15.849 3.537 1.00 0.00 N ATOM 166 NH2 ARG A 11 27.736 -16.635 2.367 1.00 0.00 N ATOM 0 H ARG A 11 30.665 -12.766 7.298 1.00 0.00 H new ATOM 0 HA ARG A 11 29.212 -13.262 4.687 1.00 0.00 H new ATOM 0 HB2 ARG A 11 29.031 -14.590 7.066 1.00 0.00 H new ATOM 0 HB3 ARG A 11 28.020 -13.220 7.480 1.00 0.00 H new ATOM 0 HG2 ARG A 11 26.292 -14.091 6.276 1.00 0.00 H new ATOM 0 HG3 ARG A 11 27.272 -14.087 4.823 1.00 0.00 H new ATOM 0 HD2 ARG A 11 27.966 -16.276 6.744 1.00 0.00 H new ATOM 0 HD3 ARG A 11 26.355 -16.400 6.068 1.00 0.00 H new ATOM 0 HE ARG A 11 28.880 -16.688 4.560 1.00 0.00 H new ATOM 0 HH11 ARG A 11 25.551 -15.568 4.423 1.00 0.00 H new ATOM 0 HH12 ARG A 11 25.426 -15.796 2.676 1.00 0.00 H new ATOM 0 HH21 ARG A 11 28.699 -16.969 2.336 1.00 0.00 H new ATOM 0 HH22 ARG A 11 27.187 -16.580 1.509 1.00 0.00 H new ATOM 180 N PHE A 12 29.466 -10.539 5.262 1.00 0.00 N ATOM 181 CA PHE A 12 28.991 -9.125 5.230 1.00 0.00 C ATOM 182 C PHE A 12 29.768 -8.329 4.172 1.00 0.00 C ATOM 183 O PHE A 12 30.923 -8.598 3.905 1.00 0.00 O ATOM 184 CB PHE A 12 29.248 -8.592 6.651 1.00 0.00 C ATOM 185 CG PHE A 12 30.494 -7.734 6.685 1.00 0.00 C ATOM 186 CD1 PHE A 12 30.416 -6.373 6.363 1.00 0.00 C ATOM 187 CD2 PHE A 12 31.725 -8.300 7.038 1.00 0.00 C ATOM 188 CE1 PHE A 12 31.569 -5.579 6.395 1.00 0.00 C ATOM 189 CE2 PHE A 12 32.877 -7.506 7.070 1.00 0.00 C ATOM 190 CZ PHE A 12 32.799 -6.146 6.748 1.00 0.00 C ATOM 0 H PHE A 12 30.413 -10.686 4.913 1.00 0.00 H new ATOM 0 HA PHE A 12 27.939 -9.037 4.959 1.00 0.00 H new ATOM 0 HB2 PHE A 12 28.390 -8.009 6.986 1.00 0.00 H new ATOM 0 HB3 PHE A 12 29.357 -9.427 7.343 1.00 0.00 H new ATOM 0 HD1 PHE A 12 29.467 -5.936 6.090 1.00 0.00 H new ATOM 0 HD2 PHE A 12 31.786 -9.349 7.286 1.00 0.00 H new ATOM 0 HE1 PHE A 12 31.509 -4.529 6.147 1.00 0.00 H new ATOM 0 HE2 PHE A 12 33.826 -7.943 7.343 1.00 0.00 H new ATOM 0 HZ PHE A 12 33.688 -5.534 6.772 1.00 0.00 H new ATOM 200 N CYS A 13 29.140 -7.354 3.571 1.00 0.00 N ATOM 201 CA CYS A 13 29.838 -6.542 2.531 1.00 0.00 C ATOM 202 C CYS A 13 29.460 -5.065 2.671 1.00 0.00 C ATOM 203 O CYS A 13 28.370 -4.731 3.092 1.00 0.00 O ATOM 204 CB CYS A 13 29.341 -7.099 1.196 1.00 0.00 C ATOM 205 SG CYS A 13 30.683 -7.049 -0.018 1.00 0.00 S ATOM 0 H CYS A 13 28.174 -7.084 3.755 1.00 0.00 H new ATOM 0 HA CYS A 13 30.923 -6.601 2.619 1.00 0.00 H new ATOM 0 HB2 CYS A 13 28.991 -8.123 1.325 1.00 0.00 H new ATOM 0 HB3 CYS A 13 28.492 -6.515 0.840 1.00 0.00 H new ATOM 210 N VAL A 14 30.353 -4.179 2.319 1.00 0.00 N ATOM 211 CA VAL A 14 30.048 -2.723 2.429 1.00 0.00 C ATOM 212 C VAL A 14 30.703 -1.956 1.275 1.00 0.00 C ATOM 213 O VAL A 14 31.866 -2.146 0.974 1.00 0.00 O ATOM 214 CB VAL A 14 30.641 -2.294 3.774 1.00 0.00 C ATOM 215 CG1 VAL A 14 32.152 -2.536 3.775 1.00 0.00 C ATOM 216 CG2 VAL A 14 30.365 -0.806 4.003 1.00 0.00 C ATOM 0 H VAL A 14 31.281 -4.401 1.960 1.00 0.00 H new ATOM 0 HA VAL A 14 28.979 -2.518 2.375 1.00 0.00 H new ATOM 0 HB VAL A 14 30.181 -2.878 4.571 1.00 0.00 H new ATOM 0 HG11 VAL A 14 32.569 -2.229 4.734 1.00 0.00 H new ATOM 0 HG12 VAL A 14 32.351 -3.596 3.615 1.00 0.00 H new ATOM 0 HG13 VAL A 14 32.614 -1.956 2.976 1.00 0.00 H new ATOM 0 HG21 VAL A 14 30.787 -0.501 4.960 1.00 0.00 H new ATOM 0 HG22 VAL A 14 30.822 -0.224 3.203 1.00 0.00 H new ATOM 0 HG23 VAL A 14 29.289 -0.632 4.009 1.00 0.00 H new ATOM 226 N CYS A 15 29.965 -1.094 0.628 1.00 0.00 N ATOM 227 CA CYS A 15 30.542 -0.316 -0.506 1.00 0.00 C ATOM 228 C CYS A 15 30.366 1.185 -0.262 1.00 0.00 C ATOM 229 O CYS A 15 29.417 1.614 0.364 1.00 0.00 O ATOM 230 CB CYS A 15 29.746 -0.757 -1.734 1.00 0.00 C ATOM 231 SG CYS A 15 30.224 -2.442 -2.191 1.00 0.00 S ATOM 0 H CYS A 15 28.987 -0.895 0.836 1.00 0.00 H new ATOM 0 HA CYS A 15 31.610 -0.494 -0.628 1.00 0.00 H new ATOM 0 HB2 CYS A 15 28.678 -0.716 -1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 15 29.933 -0.077 -2.565 1.00 0.00 H new ATOM 236 N VAL A 16 31.274 1.986 -0.754 1.00 0.00 N ATOM 237 CA VAL A 16 31.162 3.461 -0.552 1.00 0.00 C ATOM 238 C VAL A 16 31.509 4.200 -1.848 1.00 0.00 C ATOM 239 O VAL A 16 32.379 3.790 -2.593 1.00 0.00 O ATOM 240 CB VAL A 16 32.176 3.793 0.546 1.00 0.00 C ATOM 241 CG1 VAL A 16 31.791 3.061 1.833 1.00 0.00 C ATOM 242 CG2 VAL A 16 33.578 3.353 0.107 1.00 0.00 C ATOM 0 H VAL A 16 32.089 1.683 -1.287 1.00 0.00 H new ATOM 0 HA VAL A 16 30.152 3.763 -0.275 1.00 0.00 H new ATOM 0 HB VAL A 16 32.176 4.868 0.724 1.00 0.00 H new ATOM 0 HG11 VAL A 16 32.512 3.297 2.615 1.00 0.00 H new ATOM 0 HG12 VAL A 16 30.797 3.378 2.148 1.00 0.00 H new ATOM 0 HG13 VAL A 16 31.789 1.986 1.653 1.00 0.00 H new ATOM 0 HG21 VAL A 16 34.296 3.591 0.891 1.00 0.00 H new ATOM 0 HG22 VAL A 16 33.582 2.278 -0.074 1.00 0.00 H new ATOM 0 HG23 VAL A 16 33.854 3.876 -0.809 1.00 0.00 H new ATOM 252 N GLY A 17 30.836 5.285 -2.121 1.00 0.00 N ATOM 253 CA GLY A 17 31.126 6.051 -3.367 1.00 0.00 C ATOM 254 C GLY A 17 30.877 7.540 -3.122 1.00 0.00 C ATOM 255 O GLY A 17 30.160 7.918 -2.216 1.00 0.00 O ATOM 0 H GLY A 17 30.098 5.674 -1.535 1.00 0.00 H new ATOM 0 HA2 GLY A 17 32.160 5.890 -3.673 1.00 0.00 H new ATOM 0 HA3 GLY A 17 30.494 5.695 -4.180 1.00 0.00 H new ATOM 259 N ARG A 18 31.464 8.389 -3.923 1.00 0.00 N ATOM 260 CA ARG A 18 31.263 9.856 -3.738 1.00 0.00 C ATOM 261 C ARG A 18 30.758 10.488 -5.038 1.00 0.00 C ATOM 262 O ARG A 18 31.210 10.071 -6.091 1.00 0.00 O ATOM 263 CB ARG A 18 32.645 10.403 -3.377 1.00 0.00 C ATOM 264 CG ARG A 18 32.502 11.507 -2.324 1.00 0.00 C ATOM 265 CD ARG A 18 33.339 11.155 -1.091 1.00 0.00 C ATOM 266 NE ARG A 18 33.749 12.468 -0.516 1.00 0.00 N ATOM 267 CZ ARG A 18 34.656 13.205 -1.111 1.00 0.00 C ATOM 268 NH1 ARG A 18 35.221 12.805 -2.221 1.00 0.00 N ATOM 269 NH2 ARG A 18 34.999 14.352 -0.590 1.00 0.00 N ATOM 270 OXT ARG A 18 29.927 11.378 -4.957 1.00 0.00 O ATOM 0 H ARG A 18 32.074 8.130 -4.698 1.00 0.00 H new ATOM 0 HA ARG A 18 30.523 10.078 -2.969 1.00 0.00 H new ATOM 0 HB2 ARG A 18 33.276 9.601 -2.994 1.00 0.00 H new ATOM 0 HB3 ARG A 18 33.135 10.797 -4.267 1.00 0.00 H new ATOM 0 HG2 ARG A 18 32.829 12.461 -2.737 1.00 0.00 H new ATOM 0 HG3 ARG A 18 31.455 11.623 -2.044 1.00 0.00 H new ATOM 0 HD2 ARG A 18 32.760 10.573 -0.374 1.00 0.00 H new ATOM 0 HD3 ARG A 18 34.207 10.554 -1.362 1.00 0.00 H new ATOM 0 HE ARG A 18 33.320 12.796 0.349 1.00 0.00 H new ATOM 0 HH11 ARG A 18 34.957 11.910 -2.634 1.00 0.00 H new ATOM 0 HH12 ARG A 18 35.925 13.388 -2.674 1.00 0.00 H new ATOM 0 HH21 ARG A 18 34.562 14.670 0.275 1.00 0.00 H new ATOM 0 HH22 ARG A 18 35.704 14.930 -1.048 1.00 0.00 H new TER 284 ARG A 18 ATOM 285 N ARG B 1 17.730 -6.247 5.923 1.00 0.00 N ATOM 286 CA ARG B 1 17.042 -6.342 4.603 1.00 0.00 C ATOM 287 C ARG B 1 17.495 -7.602 3.860 1.00 0.00 C ATOM 288 O ARG B 1 18.371 -8.316 4.308 1.00 0.00 O ATOM 289 CB ARG B 1 17.471 -5.087 3.841 1.00 0.00 C ATOM 290 CG ARG B 1 16.848 -3.853 4.496 1.00 0.00 C ATOM 291 CD ARG B 1 17.858 -3.215 5.453 1.00 0.00 C ATOM 292 NE ARG B 1 17.726 -1.745 5.232 1.00 0.00 N ATOM 293 CZ ARG B 1 18.622 -0.915 5.708 1.00 0.00 C ATOM 294 NH1 ARG B 1 19.652 -1.358 6.383 1.00 0.00 N ATOM 295 NH2 ARG B 1 18.486 0.367 5.506 1.00 0.00 N ATOM 0 H1 ARG B 1 17.136 -5.710 6.586 1.00 0.00 H new ATOM 0 H2 ARG B 1 17.892 -7.203 6.299 1.00 0.00 H new ATOM 0 H3 ARG B 1 18.642 -5.762 5.805 1.00 0.00 H new ATOM 0 HA ARG B 1 15.959 -6.406 4.706 1.00 0.00 H new ATOM 0 HB2 ARG B 1 18.558 -5.002 3.842 1.00 0.00 H new ATOM 0 HB3 ARG B 1 17.157 -5.156 2.799 1.00 0.00 H new ATOM 0 HG2 ARG B 1 16.551 -3.134 3.732 1.00 0.00 H new ATOM 0 HG3 ARG B 1 15.945 -4.133 5.038 1.00 0.00 H new ATOM 0 HD2 ARG B 1 17.642 -3.479 6.488 1.00 0.00 H new ATOM 0 HD3 ARG B 1 18.871 -3.556 5.242 1.00 0.00 H new ATOM 0 HE ARG B 1 16.931 -1.383 4.706 1.00 0.00 H new ATOM 0 HH11 ARG B 1 19.764 -2.359 6.544 1.00 0.00 H new ATOM 0 HH12 ARG B 1 20.343 -0.702 6.748 1.00 0.00 H new ATOM 0 HH21 ARG B 1 17.686 0.718 4.980 1.00 0.00 H new ATOM 0 HH22 ARG B 1 19.180 1.018 5.874 1.00 0.00 H new ATOM 311 N GLY B 2 16.905 -7.877 2.727 1.00 0.00 N ATOM 312 CA GLY B 2 17.300 -9.089 1.953 1.00 0.00 C ATOM 313 C GLY B 2 18.035 -8.665 0.680 1.00 0.00 C ATOM 314 O GLY B 2 17.885 -7.555 0.208 1.00 0.00 O ATOM 0 H GLY B 2 16.167 -7.314 2.304 1.00 0.00 H new ATOM 0 HA2 GLY B 2 17.941 -9.728 2.560 1.00 0.00 H new ATOM 0 HA3 GLY B 2 16.417 -9.674 1.698 1.00 0.00 H new ATOM 318 N GLY B 3 18.829 -9.539 0.123 1.00 0.00 N ATOM 319 CA GLY B 3 19.575 -9.187 -1.119 1.00 0.00 C ATOM 320 C GLY B 3 20.637 -8.135 -0.797 1.00 0.00 C ATOM 321 O GLY B 3 21.250 -8.160 0.253 1.00 0.00 O ATOM 0 H GLY B 3 18.993 -10.482 0.475 1.00 0.00 H new ATOM 0 HA2 GLY B 3 20.045 -10.077 -1.538 1.00 0.00 H new ATOM 0 HA3 GLY B 3 18.887 -8.805 -1.873 1.00 0.00 H new ATOM 325 N GLY B 4 20.859 -7.209 -1.692 1.00 0.00 N ATOM 326 CA GLY B 4 21.882 -6.154 -1.439 1.00 0.00 C ATOM 327 C GLY B 4 21.224 -4.775 -1.520 1.00 0.00 C ATOM 328 O GLY B 4 20.338 -4.546 -2.319 1.00 0.00 O ATOM 0 H GLY B 4 20.376 -7.138 -2.587 1.00 0.00 H new ATOM 0 HA2 GLY B 4 22.332 -6.297 -0.456 1.00 0.00 H new ATOM 0 HA3 GLY B 4 22.686 -6.229 -2.171 1.00 0.00 H new ATOM 332 N LEU B 5 21.653 -3.855 -0.697 1.00 0.00 N ATOM 333 CA LEU B 5 21.054 -2.489 -0.724 1.00 0.00 C ATOM 334 C LEU B 5 22.107 -1.459 -1.145 1.00 0.00 C ATOM 335 O LEU B 5 23.283 -1.618 -0.882 1.00 0.00 O ATOM 336 CB LEU B 5 20.590 -2.229 0.712 1.00 0.00 C ATOM 337 CG LEU B 5 19.067 -2.082 0.740 1.00 0.00 C ATOM 338 CD1 LEU B 5 18.419 -3.466 0.693 1.00 0.00 C ATOM 339 CD2 LEU B 5 18.648 -1.367 2.027 1.00 0.00 C ATOM 0 H LEU B 5 22.392 -3.991 -0.007 1.00 0.00 H new ATOM 0 HA LEU B 5 20.232 -2.412 -1.436 1.00 0.00 H new ATOM 0 HB2 LEU B 5 20.898 -3.050 1.359 1.00 0.00 H new ATOM 0 HB3 LEU B 5 21.060 -1.325 1.099 1.00 0.00 H new ATOM 0 HG LEU B 5 18.743 -1.500 -0.123 1.00 0.00 H new ATOM 0 HD11 LEU B 5 17.334 -3.361 0.713 1.00 0.00 H new ATOM 0 HD12 LEU B 5 18.717 -3.976 -0.223 1.00 0.00 H new ATOM 0 HD13 LEU B 5 18.743 -4.049 1.555 1.00 0.00 H new ATOM 0 HD21 LEU B 5 17.563 -1.262 2.048 1.00 0.00 H new ATOM 0 HD22 LEU B 5 18.973 -1.950 2.889 1.00 0.00 H new ATOM 0 HD23 LEU B 5 19.109 -0.380 2.061 1.00 0.00 H new ATOM 351 N CYS B 6 21.692 -0.406 -1.796 1.00 0.00 N ATOM 352 CA CYS B 6 22.666 0.635 -2.235 1.00 0.00 C ATOM 353 C CYS B 6 21.930 1.937 -2.569 1.00 0.00 C ATOM 354 O CYS B 6 20.963 1.943 -3.305 1.00 0.00 O ATOM 355 CB CYS B 6 23.333 0.047 -3.482 1.00 0.00 C ATOM 356 SG CYS B 6 24.516 1.233 -4.177 1.00 0.00 S ATOM 0 H CYS B 6 20.720 -0.221 -2.043 1.00 0.00 H new ATOM 0 HA CYS B 6 23.396 0.878 -1.463 1.00 0.00 H new ATOM 0 HB2 CYS B 6 23.845 -0.881 -3.226 1.00 0.00 H new ATOM 0 HB3 CYS B 6 22.576 -0.201 -4.226 1.00 0.00 H new ATOM 361 N TYR B 7 22.380 3.038 -2.028 1.00 0.00 N ATOM 362 CA TYR B 7 21.707 4.341 -2.308 1.00 0.00 C ATOM 363 C TYR B 7 22.676 5.502 -2.065 1.00 0.00 C ATOM 364 O TYR B 7 23.569 5.417 -1.245 1.00 0.00 O ATOM 365 CB TYR B 7 20.538 4.401 -1.320 1.00 0.00 C ATOM 366 CG TYR B 7 19.244 4.599 -2.072 1.00 0.00 C ATOM 367 CD1 TYR B 7 19.011 5.793 -2.765 1.00 0.00 C ATOM 368 CD2 TYR B 7 18.275 3.587 -2.076 1.00 0.00 C ATOM 369 CE1 TYR B 7 17.810 5.976 -3.461 1.00 0.00 C ATOM 370 CE2 TYR B 7 17.075 3.770 -2.772 1.00 0.00 C ATOM 371 CZ TYR B 7 16.842 4.964 -3.465 1.00 0.00 C ATOM 372 OH TYR B 7 15.658 5.145 -4.150 1.00 0.00 O ATOM 0 H TYR B 7 23.185 3.092 -1.404 1.00 0.00 H new ATOM 0 HA TYR B 7 21.373 4.420 -3.342 1.00 0.00 H new ATOM 0 HB2 TYR B 7 20.494 3.481 -0.738 1.00 0.00 H new ATOM 0 HB3 TYR B 7 20.688 5.218 -0.614 1.00 0.00 H new ATOM 0 HD1 TYR B 7 19.758 6.573 -2.763 1.00 0.00 H new ATOM 0 HD2 TYR B 7 18.454 2.666 -1.542 1.00 0.00 H new ATOM 0 HE1 TYR B 7 17.630 6.898 -3.995 1.00 0.00 H new ATOM 0 HE2 TYR B 7 16.328 2.990 -2.775 1.00 0.00 H new ATOM 0 HH TYR B 7 15.098 4.347 -4.052 1.00 0.00 H new ATOM 382 N CYS B 8 22.502 6.588 -2.771 1.00 0.00 N ATOM 383 CA CYS B 8 23.408 7.761 -2.581 1.00 0.00 C ATOM 384 C CYS B 8 22.653 8.886 -1.866 1.00 0.00 C ATOM 385 O CYS B 8 21.543 9.224 -2.228 1.00 0.00 O ATOM 386 CB CYS B 8 23.807 8.202 -3.995 1.00 0.00 C ATOM 387 SG CYS B 8 24.403 6.784 -4.959 1.00 0.00 S ATOM 0 H CYS B 8 21.772 6.714 -3.472 1.00 0.00 H new ATOM 0 HA CYS B 8 24.280 7.515 -1.976 1.00 0.00 H new ATOM 0 HB2 CYS B 8 22.952 8.656 -4.496 1.00 0.00 H new ATOM 0 HB3 CYS B 8 24.585 8.964 -3.939 1.00 0.00 H new ATOM 392 N ARG B 9 23.241 9.466 -0.853 1.00 0.00 N ATOM 393 CA ARG B 9 22.546 10.565 -0.118 1.00 0.00 C ATOM 394 C ARG B 9 23.487 11.760 0.070 1.00 0.00 C ATOM 395 O ARG B 9 24.694 11.616 0.101 1.00 0.00 O ATOM 396 CB ARG B 9 22.166 9.959 1.236 1.00 0.00 C ATOM 397 CG ARG B 9 20.681 10.208 1.512 1.00 0.00 C ATOM 398 CD ARG B 9 20.073 8.978 2.191 1.00 0.00 C ATOM 399 NE ARG B 9 18.597 9.159 2.067 1.00 0.00 N ATOM 400 CZ ARG B 9 17.999 9.008 0.910 1.00 0.00 C ATOM 401 NH1 ARG B 9 18.682 8.693 -0.161 1.00 0.00 N ATOM 402 NH2 ARG B 9 16.707 9.174 0.825 1.00 0.00 N ATOM 0 H ARG B 9 24.169 9.228 -0.503 1.00 0.00 H new ATOM 0 HA ARG B 9 21.674 10.934 -0.658 1.00 0.00 H new ATOM 0 HB2 ARG B 9 22.372 8.889 1.237 1.00 0.00 H new ATOM 0 HB3 ARG B 9 22.772 10.401 2.027 1.00 0.00 H new ATOM 0 HG2 ARG B 9 20.561 11.084 2.149 1.00 0.00 H new ATOM 0 HG3 ARG B 9 20.157 10.417 0.579 1.00 0.00 H new ATOM 0 HD2 ARG B 9 20.400 8.058 1.707 1.00 0.00 H new ATOM 0 HD3 ARG B 9 20.376 8.914 3.236 1.00 0.00 H new ATOM 0 HE ARG B 9 18.048 9.403 2.891 1.00 0.00 H new ATOM 0 HH11 ARG B 9 19.692 8.562 -0.102 1.00 0.00 H new ATOM 0 HH12 ARG B 9 18.204 8.578 -1.055 1.00 0.00 H new ATOM 0 HH21 ARG B 9 16.169 9.420 1.656 1.00 0.00 H new ATOM 0 HH22 ARG B 9 16.236 9.058 -0.072 1.00 0.00 H new ATOM 416 N ARG B 10 22.940 12.943 0.196 1.00 0.00 N ATOM 417 CA ARG B 10 23.798 14.154 0.382 1.00 0.00 C ATOM 418 C ARG B 10 24.863 14.213 -0.726 1.00 0.00 C ATOM 419 O ARG B 10 24.551 14.091 -1.895 1.00 0.00 O ATOM 420 CB ARG B 10 24.438 13.981 1.766 1.00 0.00 C ATOM 421 CG ARG B 10 23.347 13.799 2.825 1.00 0.00 C ATOM 422 CD ARG B 10 22.614 15.125 3.043 1.00 0.00 C ATOM 423 NE ARG B 10 21.286 14.743 3.607 1.00 0.00 N ATOM 424 CZ ARG B 10 20.301 15.608 3.643 1.00 0.00 C ATOM 425 NH1 ARG B 10 20.463 16.825 3.189 1.00 0.00 N ATOM 426 NH2 ARG B 10 19.147 15.251 4.137 1.00 0.00 N ATOM 0 H ARG B 10 21.936 13.123 0.178 1.00 0.00 H new ATOM 0 HA ARG B 10 23.234 15.085 0.322 1.00 0.00 H new ATOM 0 HB2 ARG B 10 25.103 13.117 1.764 1.00 0.00 H new ATOM 0 HB3 ARG B 10 25.048 14.852 2.006 1.00 0.00 H new ATOM 0 HG2 ARG B 10 22.642 13.031 2.507 1.00 0.00 H new ATOM 0 HG3 ARG B 10 23.789 13.458 3.761 1.00 0.00 H new ATOM 0 HD2 ARG B 10 23.163 15.771 3.728 1.00 0.00 H new ATOM 0 HD3 ARG B 10 22.503 15.673 2.107 1.00 0.00 H new ATOM 0 HE ARG B 10 21.143 13.800 3.968 1.00 0.00 H new ATOM 0 HH11 ARG B 10 21.363 17.109 2.802 1.00 0.00 H new ATOM 0 HH12 ARG B 10 19.689 17.489 3.222 1.00 0.00 H new ATOM 0 HH21 ARG B 10 19.015 14.304 4.492 1.00 0.00 H new ATOM 0 HH22 ARG B 10 18.377 15.919 4.168 1.00 0.00 H new ATOM 440 N ARG B 11 26.113 14.386 -0.378 1.00 0.00 N ATOM 441 CA ARG B 11 27.175 14.437 -1.425 1.00 0.00 C ATOM 442 C ARG B 11 28.041 13.178 -1.341 1.00 0.00 C ATOM 443 O ARG B 11 29.249 13.231 -1.457 1.00 0.00 O ATOM 444 CB ARG B 11 28.000 15.682 -1.095 1.00 0.00 C ATOM 445 CG ARG B 11 27.110 16.923 -1.185 1.00 0.00 C ATOM 446 CD ARG B 11 27.810 18.104 -0.510 1.00 0.00 C ATOM 447 NE ARG B 11 27.919 17.720 0.928 1.00 0.00 N ATOM 448 CZ ARG B 11 28.706 18.384 1.739 1.00 0.00 C ATOM 449 NH1 ARG B 11 29.411 19.398 1.305 1.00 0.00 N ATOM 450 NH2 ARG B 11 28.788 18.031 2.993 1.00 0.00 N ATOM 0 H ARG B 11 26.442 14.494 0.582 1.00 0.00 H new ATOM 0 HA ARG B 11 26.766 14.482 -2.435 1.00 0.00 H new ATOM 0 HB2 ARG B 11 28.422 15.596 -0.094 1.00 0.00 H new ATOM 0 HB3 ARG B 11 28.837 15.771 -1.788 1.00 0.00 H new ATOM 0 HG2 ARG B 11 26.901 17.159 -2.229 1.00 0.00 H new ATOM 0 HG3 ARG B 11 26.151 16.731 -0.703 1.00 0.00 H new ATOM 0 HD2 ARG B 11 28.793 18.282 -0.946 1.00 0.00 H new ATOM 0 HD3 ARG B 11 27.237 19.023 -0.630 1.00 0.00 H new ATOM 0 HE ARG B 11 27.376 16.933 1.283 1.00 0.00 H new ATOM 0 HH11 ARG B 11 29.351 19.679 0.326 1.00 0.00 H new ATOM 0 HH12 ARG B 11 30.020 19.907 1.946 1.00 0.00 H new ATOM 0 HH21 ARG B 11 28.241 17.242 3.337 1.00 0.00 H new ATOM 0 HH22 ARG B 11 29.399 18.544 3.628 1.00 0.00 H new ATOM 464 N PHE B 12 27.422 12.046 -1.142 1.00 0.00 N ATOM 465 CA PHE B 12 28.190 10.771 -1.051 1.00 0.00 C ATOM 466 C PHE B 12 27.224 9.581 -1.120 1.00 0.00 C ATOM 467 O PHE B 12 26.113 9.645 -0.631 1.00 0.00 O ATOM 468 CB PHE B 12 28.919 10.844 0.302 1.00 0.00 C ATOM 469 CG PHE B 12 28.221 9.989 1.337 1.00 0.00 C ATOM 470 CD1 PHE B 12 26.996 10.401 1.875 1.00 0.00 C ATOM 471 CD2 PHE B 12 28.800 8.785 1.757 1.00 0.00 C ATOM 472 CE1 PHE B 12 26.350 9.610 2.832 1.00 0.00 C ATOM 473 CE2 PHE B 12 28.154 7.994 2.715 1.00 0.00 C ATOM 474 CZ PHE B 12 26.929 8.407 3.252 1.00 0.00 C ATOM 0 H PHE B 12 26.412 11.949 -1.038 1.00 0.00 H new ATOM 0 HA PHE B 12 28.899 10.637 -1.868 1.00 0.00 H new ATOM 0 HB2 PHE B 12 29.950 10.510 0.183 1.00 0.00 H new ATOM 0 HB3 PHE B 12 28.957 11.878 0.644 1.00 0.00 H new ATOM 0 HD1 PHE B 12 26.549 11.330 1.551 1.00 0.00 H new ATOM 0 HD2 PHE B 12 29.745 8.467 1.342 1.00 0.00 H new ATOM 0 HE1 PHE B 12 25.405 9.928 3.246 1.00 0.00 H new ATOM 0 HE2 PHE B 12 28.601 7.066 3.039 1.00 0.00 H new ATOM 0 HZ PHE B 12 26.430 7.797 3.991 1.00 0.00 H new ATOM 484 N CYS B 13 27.636 8.499 -1.724 1.00 0.00 N ATOM 485 CA CYS B 13 26.736 7.313 -1.822 1.00 0.00 C ATOM 486 C CYS B 13 27.161 6.238 -0.819 1.00 0.00 C ATOM 487 O CYS B 13 28.333 6.038 -0.566 1.00 0.00 O ATOM 488 CB CYS B 13 26.903 6.806 -3.253 1.00 0.00 C ATOM 489 SG CYS B 13 25.522 5.711 -3.663 1.00 0.00 S ATOM 0 H CYS B 13 28.554 8.385 -2.153 1.00 0.00 H new ATOM 0 HA CYS B 13 25.700 7.564 -1.596 1.00 0.00 H new ATOM 0 HB2 CYS B 13 26.935 7.646 -3.947 1.00 0.00 H new ATOM 0 HB3 CYS B 13 27.848 6.272 -3.354 1.00 0.00 H new ATOM 494 N VAL B 14 26.214 5.542 -0.251 1.00 0.00 N ATOM 495 CA VAL B 14 26.554 4.473 0.733 1.00 0.00 C ATOM 496 C VAL B 14 25.760 3.202 0.418 1.00 0.00 C ATOM 497 O VAL B 14 24.546 3.215 0.369 1.00 0.00 O ATOM 498 CB VAL B 14 26.156 5.043 2.098 1.00 0.00 C ATOM 499 CG1 VAL B 14 24.648 5.308 2.135 1.00 0.00 C ATOM 500 CG2 VAL B 14 26.521 4.039 3.193 1.00 0.00 C ATOM 0 H VAL B 14 25.217 5.667 -0.426 1.00 0.00 H new ATOM 0 HA VAL B 14 27.609 4.202 0.706 1.00 0.00 H new ATOM 0 HB VAL B 14 26.688 5.980 2.264 1.00 0.00 H new ATOM 0 HG11 VAL B 14 24.374 5.713 3.109 1.00 0.00 H new ATOM 0 HG12 VAL B 14 24.385 6.025 1.357 1.00 0.00 H new ATOM 0 HG13 VAL B 14 24.110 4.375 1.966 1.00 0.00 H new ATOM 0 HG21 VAL B 14 26.239 4.443 4.165 1.00 0.00 H new ATOM 0 HG22 VAL B 14 25.990 3.103 3.020 1.00 0.00 H new ATOM 0 HG23 VAL B 14 27.595 3.855 3.175 1.00 0.00 H new ATOM 510 N CYS B 15 26.437 2.107 0.199 1.00 0.00 N ATOM 511 CA CYS B 15 25.719 0.837 -0.119 1.00 0.00 C ATOM 512 C CYS B 15 26.272 -0.309 0.732 1.00 0.00 C ATOM 513 O CYS B 15 27.454 -0.373 1.010 1.00 0.00 O ATOM 514 CB CYS B 15 25.990 0.586 -1.606 1.00 0.00 C ATOM 515 SG CYS B 15 25.461 2.023 -2.575 1.00 0.00 S ATOM 0 H CYS B 15 27.454 2.036 0.226 1.00 0.00 H new ATOM 0 HA CYS B 15 24.652 0.902 0.092 1.00 0.00 H new ATOM 0 HB2 CYS B 15 27.052 0.399 -1.765 1.00 0.00 H new ATOM 0 HB3 CYS B 15 25.456 -0.305 -1.937 1.00 0.00 H new ATOM 520 N VAL B 16 25.425 -1.213 1.148 1.00 0.00 N ATOM 521 CA VAL B 16 25.900 -2.355 1.983 1.00 0.00 C ATOM 522 C VAL B 16 25.283 -3.667 1.490 1.00 0.00 C ATOM 523 O VAL B 16 24.175 -3.693 0.989 1.00 0.00 O ATOM 524 CB VAL B 16 25.423 -2.035 3.403 1.00 0.00 C ATOM 525 CG1 VAL B 16 26.075 -0.736 3.879 1.00 0.00 C ATOM 526 CG2 VAL B 16 23.900 -1.871 3.410 1.00 0.00 C ATOM 0 H VAL B 16 24.425 -1.210 0.946 1.00 0.00 H new ATOM 0 HA VAL B 16 26.982 -2.478 1.935 1.00 0.00 H new ATOM 0 HB VAL B 16 25.703 -2.851 4.070 1.00 0.00 H new ATOM 0 HG11 VAL B 16 25.736 -0.508 4.889 1.00 0.00 H new ATOM 0 HG12 VAL B 16 27.159 -0.851 3.877 1.00 0.00 H new ATOM 0 HG13 VAL B 16 25.795 0.078 3.210 1.00 0.00 H new ATOM 0 HG21 VAL B 16 23.563 -1.643 4.421 1.00 0.00 H new ATOM 0 HG22 VAL B 16 23.619 -1.057 2.742 1.00 0.00 H new ATOM 0 HG23 VAL B 16 23.433 -2.796 3.072 1.00 0.00 H new ATOM 536 N GLY B 17 25.993 -4.755 1.629 1.00 0.00 N ATOM 537 CA GLY B 17 25.452 -6.066 1.171 1.00 0.00 C ATOM 538 C GLY B 17 25.612 -7.102 2.285 1.00 0.00 C ATOM 539 O GLY B 17 26.521 -7.026 3.088 1.00 0.00 O ATOM 0 H GLY B 17 26.926 -4.791 2.041 1.00 0.00 H new ATOM 0 HA2 GLY B 17 24.400 -5.964 0.903 1.00 0.00 H new ATOM 0 HA3 GLY B 17 25.978 -6.396 0.275 1.00 0.00 H new ATOM 543 N ARG B 18 24.735 -8.068 2.339 1.00 0.00 N ATOM 544 CA ARG B 18 24.834 -9.110 3.402 1.00 0.00 C ATOM 545 C ARG B 18 24.428 -10.477 2.843 1.00 0.00 C ATOM 546 O ARG B 18 23.238 -10.727 2.749 1.00 0.00 O ATOM 547 CB ARG B 18 23.855 -8.662 4.488 1.00 0.00 C ATOM 548 CG ARG B 18 24.225 -9.325 5.817 1.00 0.00 C ATOM 549 CD ARG B 18 23.179 -8.969 6.877 1.00 0.00 C ATOM 550 NE ARG B 18 23.967 -8.564 8.077 1.00 0.00 N ATOM 551 CZ ARG B 18 24.592 -9.461 8.802 1.00 0.00 C ATOM 552 NH1 ARG B 18 24.539 -10.730 8.489 1.00 0.00 N ATOM 553 NH2 ARG B 18 25.274 -9.082 9.848 1.00 0.00 N ATOM 554 OXT ARG B 18 25.315 -11.249 2.518 1.00 0.00 O ATOM 0 H ARG B 18 23.954 -8.181 1.693 1.00 0.00 H new ATOM 0 HA ARG B 18 25.849 -9.213 3.786 1.00 0.00 H new ATOM 0 HB2 ARG B 18 23.882 -7.577 4.591 1.00 0.00 H new ATOM 0 HB3 ARG B 18 22.837 -8.930 4.207 1.00 0.00 H new ATOM 0 HG2 ARG B 18 24.278 -10.407 5.693 1.00 0.00 H new ATOM 0 HG3 ARG B 18 25.212 -8.992 6.139 1.00 0.00 H new ATOM 0 HD2 ARG B 18 22.533 -8.159 6.538 1.00 0.00 H new ATOM 0 HD3 ARG B 18 22.535 -9.820 7.097 1.00 0.00 H new ATOM 0 HE ARG B 18 24.020 -7.579 8.337 1.00 0.00 H new ATOM 0 HH11 ARG B 18 24.007 -11.032 7.673 1.00 0.00 H new ATOM 0 HH12 ARG B 18 25.030 -11.417 9.061 1.00 0.00 H new ATOM 0 HH21 ARG B 18 25.319 -8.094 10.097 1.00 0.00 H new ATOM 0 HH22 ARG B 18 25.762 -9.774 10.416 1.00 0.00 H new TER 568 ARG B 18 CONECT 72 231 CONECT 103 205 CONECT 205 103 CONECT 231 72 CONECT 356 515 CONECT 387 489 CONECT 489 387 CONECT 515 356 END