USER MOD reduce.3.24.130724 H: found=0, std=0, add=904, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 903 hydrogens (0 hets) HEADER COMPLEX (ELECTRON TRANSPORT/PEPTIDE) 02-APR-96 1CQH TITLE HIGH RESOLUTION SOLUTION NMR STRUCTURE OF MIXED DISULFIDE TITLE 2 INTERMEDIATE BETWEEN HUMAN THIOREDOXIN (C35A, C62A, C69A, TITLE 3 C73A) MUTANT AND A 13 RESIDUE PEPTIDE COMPRISING ITS TITLE 4 TARGET SITE IN HUMAN REF-1 (RESIDUES 59-71 OF THE P50 TITLE 5 SUBUNIT OF NFKB), NMR, MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: THIOREDOXIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 MUTATION: YES; COMPND 6 MOL_ID: 2; COMPND 7 MOLECULE: REF-1 PEPTIDE; COMPND 8 CHAIN: B; COMPND 9 FRAGMENT: RESIDUES 59 - 71 OF THE P50 SUBUNIT OF NFKB; COMPND 0 EC: 4.2.99.18; COMPND 1 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 GENE: POTENTIAL; SOURCE 6 MOL_ID: 2 KEYWDS COMPLEX, ELECTRON TRANSPORT/PEPTIDE, COMPLEX (ELECTRON KEYWDS 2 TRANSPORT/PEPTIDE) COMPLEX EXPDTA SOLUTION NMR AUTHOR G.M.CLORE,J.QIN,A.M.GRONENBORN REVDAT 2 24-FEB-09 1CQH 1 VERSN REVDAT 1 01-AUG-96 1CQH 0 JRNL AUTH J.QIN,G.M.CLORE,W.P.KENNEDY,J.KUSZEWSKI, JRNL AUTH 2 A.M.GRONENBORN JRNL TITL THE SOLUTION STRUCTURE OF HUMAN THIOREDOXIN JRNL TITL 2 COMPLEXED WITH ITS TARGET FROM REF-1 REVEALS JRNL TITL 3 PEPTIDE CHAIN REVERSAL. JRNL REF STRUCTURE V. 4 613 1996 JRNL REFN ISSN 0969-2126 JRNL PMID 8736558 JRNL DOI 10.1016/S0969-2126(96)00065-2 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH J.QIN,G.M.CLORE,W.M.KENNEDY,J.R.HUTH,A.M.GRONENBORN REMARK 1 TITL SOLUTION STRUCTURE OF HUMAN THIOREDOXIN IN A MIXED REMARK 1 TITL 2 DISULFIDE INTERMEDIATE COMPLEX WITH ITS TARGET REMARK 1 TITL 3 PEPTIDE FROM THE TRANSCRIPTION FACTOR NF KAPPA B REMARK 1 REF STRUCTURE V. 3 289 1995 REMARK 1 REFN ISSN 0969-2126 REMARK 1 REFERENCE 2 REMARK 1 AUTH J.QIN,G.M.CLORE,A.M.GRONENBORN REMARK 1 TITL THE HIGH-RESOLUTION THREE-DIMENSIONAL SOLUTION REMARK 1 TITL 2 STRUCTURES OF THE OXIDIZED AND REDUCED STATES OF REMARK 1 TITL 3 HUMAN THIOREDOXIN REMARK 1 REF STRUCTURE V. 2 503 1994 REMARK 1 REFN ISSN 0969-2126 REMARK 1 REFERENCE 3 REMARK 1 AUTH J.D.FORMAN-KAY,G.M.CLORE,P.T.WINGFIELD, REMARK 1 AUTH 2 A.M.GRONENBORN REMARK 1 TITL HIGH-RESOLUTION THREE-DIMENSIONAL STRUCTURE OF REMARK 1 TITL 2 REDUCED RECOMBINANT HUMAN THIOREDOXIN IN SOLUTION REMARK 1 REF BIOCHEMISTRY V. 30 2685 1991 REMARK 1 REFN ISSN 0006-2960 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NULL REMARK 3 AUTHORS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REMARK 3 THE STRUCTURES ARE CALCULATED USING THE HYBRID METRIC REMARK 3 MATRIX DISTANCE GEOMETRY-DYNAMICAL SIMULATED ANNEALING REMARK 3 METHOD DESCRIBED BY: NILGES, M., CLORE, G.M. & REMARK 3 GRONENBORN, A.M. (1988) FEBS LETT 229, 317 - 324. REMARK 3 MODIFIED TO INCORPORATE COUPLING CONSTANT (GARRETT ET AL. REMARK 3 (1994) J. MAGN. RESON SERIES B 104 99 - 103), CARBON REMARK 3 CHEMICAL SHIFT (KUSZEWSKI ET AL. (1995) J. MAGN. RESON. REMARK 3 SERIES B 106, 92 - 96), AND PROTON CHEMICAL SHIFT REMARK 3 (KUSZEWSKI ET AL. (1995) J. MAGN. RESON SERIES B 107, REMARK 3 293 - 297) RESTRAINTS, AND A CONFORMATIONAL DATABASE REMARK 3 POTENTIAL TERM (KUSZEWSKI, GRONENBORN & CLORE (1996) REMARK 3 PROTEIN SCIENCE IN PRESS). ALL STRUCTURAL STATISTICS ARE REMARK 3 GIVEN IN THE REFERENCE. REMARK 3 REMARK 3 THE 3D STRUCTURE OF THE HUMAN THIOREDOXIN-NFKB PEPTIDE REMARK 3 COMPLEX IN SOLUTION BY NMR IS BASED ON 3213 EXPERIMENTAL REMARK 3 RESTRAINTS COMPRISING: REMARK 3 2581 STRUCTURE USEFUL INTERPROTON DISTANCE RESTRAINTS REMARK 3 36 RESTRAINTS FOR 18 BACKBONE H-BONDS REMARK 3 321 TORSION ANGLE RESTRAINTS (104 PHI, 76 PSI, 78 CHI1, REMARK 3 AND 30 CHI2 FOR HUMAN THIOREDOXIN, AND 11 PHI, REMARK 3 9 PSI, 9 CHI1, AND 4 CHI2 ANGLES FOR THE REF-1 REMARK 3 PEPTIDE REMARK 3 86 HN-HALPHA THREE-BOND COUPLING CONSTANTS REMARK 3 100 13CALPHA AND 97 13CB CHEMICAL SHIFT RESTRAINTS. REMARK 3 442 1H CHEMICAL SHIFT RESTRAINTS (MADE UP OF 113 CAH, REMARK 3 67 METHYL GROUPS AND 262 OTHER NON-EXCHANGEABLE REMARK 3 PROTONS). REMARK 3 THE BREAKDOWN OF THE INTERPROTON DISTANCE RESTRAINTS IS AS REMARK 3 FOLLOWS: REMARK 3 INTRAMOLECULAR HTRX RESTRAINTS: REMARK 3 534 SEQUENTIAL REMARK 3 539 SHORT RANGE (1 < |I-J|<=5) REMARK 3 688 LONG RANGE (|I-J|>5) REMARK 3 682 INTRARESIDUE REMARK 3 INTRAMOLECULAR PEPTIDE RESTRAINTS: 83 REMARK 3 INTERMOLECULAR HTRX-NFKB: 55 REMARK 3 REMARK 3 THE STRUCTURE FOUND IN THIS ENTRY IS THE RESTRAINED REMARK 3 MINIMIZED AVERAGE STRUCTURE: (SA)R. THIS IS OBTAINED BY REMARK 3 FIRST AVERAGING THE COORDINATES OF THE INDIVIDUAL 35 REMARK 3 DYNAMICAL SIMULATED ANNEALING SA STRUCTURES BEST FITTED TO REMARK 3 RESIDUES 1 - 105 OF HTRX AND RESIDUES 57 - 67 OF THE REMARK 3 PEPTIDE AND SUBJECTING THE RESULTING COORDINATES TO REMARK 3 RESTRAINED MINIMIZATION. THE LAST NUMBER COLUMN IN THIS REMARK 3 SET OF COORDINATES (THE B-FACTOR COLUMN IN X-RAY REMARK 3 STRUCTURES) GIVES THE AVERAGE RMS DIFFERENCE BETWEEN THE REMARK 3 INDIVIDUAL SA STRUCTURES AND THE MEAN STRUCTURE. REMARK 4 REMARK 4 1CQH COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL 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 : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: 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 PHE A 27 30.03 -97.61 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1CQG RELATED DB: PDB REMARK 999 REMARK 999 SEQUENCE REMARK 999 THR AT POSITION 74 WAS FOUND BY WOLMAN ET AL., JOURNAL OF REMARK 999 BIOCHEMISTRY 263, 15506 (1988). DBREF 1CQH A 2 105 UNP P10599 THIO_HUMAN 1 104 DBREF 1CQH B 59 71 UNP P27695 APEX1_HUMAN 58 70 SEQADV 1CQH ALA A 35 UNP P10599 CYS 34 ENGINEERED SEQADV 1CQH ALA A 62 UNP P10599 CYS 61 ENGINEERED SEQADV 1CQH ALA A 69 UNP P10599 CYS 68 ENGINEERED SEQADV 1CQH ALA A 73 UNP P10599 CYS 72 ENGINEERED SEQADV 1CQH THR A 74 UNP P10599 MET 73 CONFLICT SEQRES 1 A 105 MET VAL LYS GLN ILE GLU SER LYS THR ALA PHE GLN GLU SEQRES 2 A 105 ALA LEU ASP ALA ALA GLY ASP LYS LEU VAL VAL VAL ASP SEQRES 3 A 105 PHE SER ALA THR TRP CYS GLY PRO ALA LYS MET ILE LYS SEQRES 4 A 105 PRO PHE PHE HIS SER LEU SER GLU LYS TYR SER ASN VAL SEQRES 5 A 105 ILE PHE LEU GLU VAL ASP VAL ASP ASP ALA GLN ASP VAL SEQRES 6 A 105 ALA SER GLU ALA GLU VAL LYS ALA THR PRO THR PHE GLN SEQRES 7 A 105 PHE PHE LYS LYS GLY GLN LYS VAL GLY GLU PHE SER GLY SEQRES 8 A 105 ALA ASN LYS GLU LYS LEU GLU ALA THR ILE ASN GLU LEU SEQRES 9 A 105 VAL SEQRES 1 B 13 PRO ALA THR LEU LYS ILE CYS SER TRP ASN VAL ASP GLY HELIX 1 1 LYS A 8 ALA A 17 1 10 HELIX 2 2 GLY A 33 PHE A 42 1 10 HELIX 3 3 SER A 44 LYS A 48 5 5 HELIX 4 4 GLN A 63 ALA A 69 1 7 HELIX 5 5 LYS A 94 LEU A 104 1 11 SHEET 1 A 5 VAL A 2 ILE A 5 0 SHEET 2 A 5 ILE A 53 VAL A 57 1 N PHE A 54 O LYS A 3 SHEET 3 A 5 VAL A 23 PHE A 27 1 N VAL A 24 O ILE A 53 SHEET 4 A 5 THR A 76 LYS A 81 -1 N PHE A 80 O VAL A 23 SHEET 5 A 5 GLN A 84 SER A 90 -1 N PHE A 89 O PHE A 77 SSBOND *** CYS A 32 CYS B 65 1555 1555 2.03 CISPEP 1 THR A 74 PRO A 75 0 -2.71 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -142:sc= -0.0627 (180deg=-0.642) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.825 K(o=-0.83,f=-1.8) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0602 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.34 K(o=-1.3,f=-4.8!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 171:sc= -0.953 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 149:sc= 0.34 (180deg=-0.0803) USER MOD Single : A 43 HIS : no HD1:sc= -2.38! C(o=-2.4!,f=-3.3!) USER MOD Single : A 44 SER OG : rot 68:sc= 0.894 USER MOD Single : A 46 SER OG : rot -29:sc= -1.14 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 150:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.241 X(o=-0.24,f=-0.25) USER MOD Single : A 63 GLN : amide:sc= -0.007 K(o=-0.007,f=-1.3!) USER MOD Single : A 67 SER OG : rot -73:sc= 0.225 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 THR OG1 : rot 180:sc= -0.751 USER MOD Single : A 76 THR OG1 : rot 103:sc= -0.0159! USER MOD Single : A 78 GLN : amide:sc= -1.63 X(o=-1.6,f=-1.5!) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 GLN :FLIP amide:sc= -0.0894 F(o=-2.6!,f=-0.089) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 SER OG : rot 180:sc= 0 USER MOD Single : A 93 ASN :FLIP amide:sc= -1.79! C(o=-2.4!,f=-1.8!) USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 96 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 100 THR OG1 : rot 180:sc= 0 USER MOD Single : A 102 ASN : amide:sc= -0.604 K(o=-0.6,f=-2.4!) USER MOD Single : B 61 THR OG1 : rot 180:sc= 0 USER MOD Single : B 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 66 SER OG : rot 180:sc= 0 USER MOD Single : B 68 ASN :FLIP amide:sc= -0.0587 F(o=-2!,f=-0.059) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.924 -1.776 9.417 1.00 1.04 N ATOM 2 CA MET A 1 -7.740 -1.413 10.245 1.00 0.78 C ATOM 3 C MET A 1 -6.505 -1.315 9.357 1.00 0.57 C ATOM 4 O MET A 1 -6.496 -1.766 8.230 1.00 0.63 O ATOM 5 CB MET A 1 -7.486 -2.502 11.292 1.00 0.79 C ATOM 6 CG MET A 1 -8.714 -2.657 12.189 1.00 1.45 C ATOM 7 SD MET A 1 -8.982 -1.121 13.122 1.00 2.32 S ATOM 8 CE MET A 1 -8.491 -1.685 14.779 1.00 2.88 C ATOM 0 H1 MET A 1 -9.759 -1.261 9.761 1.00 1.04 H new ATOM 0 H2 MET A 1 -8.745 -1.522 8.425 1.00 1.04 H new ATOM 0 H3 MET A 1 -9.096 -2.799 9.486 1.00 1.04 H new ATOM 0 HA MET A 1 -7.934 -0.458 10.733 1.00 0.78 H new ATOM 0 HB2 MET A 1 -7.263 -3.448 10.799 1.00 0.79 H new ATOM 0 HB3 MET A 1 -6.615 -2.244 11.894 1.00 0.79 H new ATOM 0 HG2 MET A 1 -9.592 -2.886 11.585 1.00 1.45 H new ATOM 0 HG3 MET A 1 -8.573 -3.492 12.875 1.00 1.45 H new ATOM 0 HE1 MET A 1 -8.593 -0.863 15.488 1.00 2.88 H new ATOM 0 HE2 MET A 1 -9.131 -2.512 15.087 1.00 2.88 H new ATOM 0 HE3 MET A 1 -7.454 -2.019 14.757 1.00 2.88 H new ATOM 20 N VAL A 2 -5.449 -0.757 9.880 1.00 0.41 N ATOM 21 CA VAL A 2 -4.173 -0.645 9.110 1.00 0.28 C ATOM 22 C VAL A 2 -3.237 -1.741 9.624 1.00 0.23 C ATOM 23 O VAL A 2 -3.256 -2.089 10.788 1.00 0.24 O ATOM 24 CB VAL A 2 -3.572 0.758 9.341 1.00 0.33 C ATOM 25 CG1 VAL A 2 -2.181 0.898 8.650 1.00 0.45 C ATOM 26 CG2 VAL A 2 -4.574 1.832 8.804 1.00 0.40 C ATOM 0 H VAL A 2 -5.413 -0.367 10.822 1.00 0.41 H new ATOM 0 HA VAL A 2 -4.331 -0.771 8.039 1.00 0.28 H new ATOM 0 HB VAL A 2 -3.414 0.909 10.409 1.00 0.33 H new ATOM 0 HG11 VAL A 2 -1.784 1.897 8.831 1.00 0.45 H new ATOM 0 HG12 VAL A 2 -1.495 0.155 9.058 1.00 0.45 H new ATOM 0 HG13 VAL A 2 -2.290 0.740 7.577 1.00 0.45 H new ATOM 0 HG21 VAL A 2 -4.159 2.828 8.962 1.00 0.40 H new ATOM 0 HG22 VAL A 2 -4.741 1.673 7.739 1.00 0.40 H new ATOM 0 HG23 VAL A 2 -5.521 1.745 9.337 1.00 0.40 H new ATOM 36 N LYS A 3 -2.436 -2.293 8.760 1.00 0.20 N ATOM 37 CA LYS A 3 -1.498 -3.378 9.158 1.00 0.18 C ATOM 38 C LYS A 3 -0.114 -3.001 8.646 1.00 0.15 C ATOM 39 O LYS A 3 0.060 -2.702 7.481 1.00 0.16 O ATOM 40 CB LYS A 3 -1.964 -4.674 8.479 1.00 0.19 C ATOM 41 CG LYS A 3 -1.052 -5.867 8.836 1.00 0.20 C ATOM 42 CD LYS A 3 -1.500 -6.549 10.136 1.00 0.81 C ATOM 43 CE LYS A 3 -0.756 -7.886 10.273 1.00 1.03 C ATOM 44 NZ LYS A 3 -0.787 -8.338 11.691 1.00 1.67 N ATOM 0 H LYS A 3 -2.390 -2.033 7.775 1.00 0.20 H new ATOM 0 HA LYS A 3 -1.472 -3.515 10.239 1.00 0.18 H new ATOM 0 HB2 LYS A 3 -2.987 -4.895 8.782 1.00 0.19 H new ATOM 0 HB3 LYS A 3 -1.974 -4.535 7.398 1.00 0.19 H new ATOM 0 HG2 LYS A 3 -1.063 -6.591 8.021 1.00 0.20 H new ATOM 0 HG3 LYS A 3 -0.024 -5.521 8.941 1.00 0.20 H new ATOM 0 HD2 LYS A 3 -1.286 -5.908 10.992 1.00 0.81 H new ATOM 0 HD3 LYS A 3 -2.577 -6.716 10.123 1.00 0.81 H new ATOM 0 HE2 LYS A 3 -1.218 -8.637 9.632 1.00 1.03 H new ATOM 0 HE3 LYS A 3 0.276 -7.774 9.940 1.00 1.03 H new ATOM 0 HZ1 LYS A 3 -0.282 -9.243 11.778 1.00 1.67 H new ATOM 0 HZ2 LYS A 3 -0.327 -7.626 12.293 1.00 1.67 H new ATOM 0 HZ3 LYS A 3 -1.774 -8.462 11.994 1.00 1.67 H new ATOM 58 N GLN A 4 0.873 -3.018 9.500 1.00 0.15 N ATOM 59 CA GLN A 4 2.250 -2.665 9.055 1.00 0.14 C ATOM 60 C GLN A 4 3.022 -3.962 8.795 1.00 0.12 C ATOM 61 O GLN A 4 3.150 -4.807 9.658 1.00 0.13 O ATOM 62 CB GLN A 4 2.945 -1.845 10.150 1.00 0.16 C ATOM 63 CG GLN A 4 4.340 -1.441 9.670 1.00 0.17 C ATOM 64 CD GLN A 4 5.073 -0.670 10.768 1.00 0.22 C ATOM 65 OE1 GLN A 4 4.805 -0.852 11.938 1.00 0.29 O ATOM 66 NE2 GLN A 4 5.998 0.190 10.434 1.00 0.31 N ATOM 0 H GLN A 4 0.785 -3.261 10.487 1.00 0.15 H new ATOM 0 HA GLN A 4 2.215 -2.070 8.142 1.00 0.14 H new ATOM 0 HB2 GLN A 4 2.357 -0.957 10.384 1.00 0.16 H new ATOM 0 HB3 GLN A 4 3.018 -2.430 11.067 1.00 0.16 H new ATOM 0 HG2 GLN A 4 4.910 -2.329 9.397 1.00 0.17 H new ATOM 0 HG3 GLN A 4 4.260 -0.825 8.774 1.00 0.17 H new ATOM 0 HE21 GLN A 4 6.222 0.342 9.451 1.00 0.31 H new ATOM 0 HE22 GLN A 4 6.496 0.710 11.157 1.00 0.31 H new ATOM 75 N ILE A 5 3.542 -4.115 7.608 1.00 0.10 N ATOM 76 CA ILE A 5 4.316 -5.343 7.261 1.00 0.10 C ATOM 77 C ILE A 5 5.811 -5.010 7.328 1.00 0.10 C ATOM 78 O ILE A 5 6.302 -4.198 6.570 1.00 0.11 O ATOM 79 CB ILE A 5 3.959 -5.746 5.823 1.00 0.11 C ATOM 80 CG1 ILE A 5 2.419 -5.802 5.622 1.00 0.13 C ATOM 81 CG2 ILE A 5 4.625 -7.083 5.439 1.00 0.15 C ATOM 82 CD1 ILE A 5 1.700 -6.683 6.668 1.00 0.19 C ATOM 0 H ILE A 5 3.463 -3.433 6.854 1.00 0.10 H new ATOM 0 HA ILE A 5 4.082 -6.154 7.950 1.00 0.10 H new ATOM 0 HB ILE A 5 4.350 -4.979 5.155 1.00 0.11 H new ATOM 0 HG12 ILE A 5 2.016 -4.790 5.670 1.00 0.13 H new ATOM 0 HG13 ILE A 5 2.203 -6.184 4.624 1.00 0.13 H new ATOM 0 HG21 ILE A 5 4.355 -7.343 4.416 1.00 0.15 H new ATOM 0 HG22 ILE A 5 5.708 -6.985 5.514 1.00 0.15 H new ATOM 0 HG23 ILE A 5 4.284 -7.867 6.115 1.00 0.15 H new ATOM 0 HD11 ILE A 5 0.628 -6.679 6.471 1.00 0.19 H new ATOM 0 HD12 ILE A 5 2.077 -7.704 6.605 1.00 0.19 H new ATOM 0 HD13 ILE A 5 1.887 -6.288 7.667 1.00 0.19 H new ATOM 94 N GLU A 6 6.546 -5.633 8.220 1.00 0.11 N ATOM 95 CA GLU A 6 8.011 -5.343 8.311 1.00 0.13 C ATOM 96 C GLU A 6 8.784 -6.416 7.548 1.00 0.12 C ATOM 97 O GLU A 6 9.989 -6.342 7.422 1.00 0.13 O ATOM 98 CB GLU A 6 8.478 -5.369 9.775 1.00 0.15 C ATOM 99 CG GLU A 6 7.631 -4.464 10.686 1.00 0.17 C ATOM 100 CD GLU A 6 7.312 -3.124 10.017 1.00 1.45 C ATOM 101 OE1 GLU A 6 6.826 -3.133 8.905 1.00 2.25 O ATOM 102 OE2 GLU A 6 7.544 -2.105 10.645 1.00 2.25 O ATOM 0 H GLU A 6 6.197 -6.324 8.884 1.00 0.11 H new ATOM 0 HA GLU A 6 8.194 -4.355 7.887 1.00 0.13 H new ATOM 0 HB2 GLU A 6 8.436 -6.393 10.147 1.00 0.15 H new ATOM 0 HB3 GLU A 6 9.520 -5.054 9.825 1.00 0.15 H new ATOM 0 HG2 GLU A 6 6.702 -4.973 10.942 1.00 0.17 H new ATOM 0 HG3 GLU A 6 8.165 -4.286 11.620 1.00 0.17 H new ATOM 109 N SER A 7 8.115 -7.410 7.024 1.00 0.12 N ATOM 110 CA SER A 7 8.858 -8.468 6.268 1.00 0.13 C ATOM 111 C SER A 7 7.963 -9.099 5.211 1.00 0.12 C ATOM 112 O SER A 7 6.753 -9.067 5.299 1.00 0.12 O ATOM 113 CB SER A 7 9.296 -9.572 7.229 1.00 0.15 C ATOM 114 OG SER A 7 8.144 -10.191 7.788 1.00 0.15 O ATOM 0 H SER A 7 7.105 -7.537 7.083 1.00 0.12 H new ATOM 0 HA SER A 7 9.721 -8.002 5.793 1.00 0.13 H new ATOM 0 HB2 SER A 7 9.900 -10.310 6.702 1.00 0.15 H new ATOM 0 HB3 SER A 7 9.920 -9.155 8.020 1.00 0.15 H new ATOM 0 HG SER A 7 8.421 -10.901 8.404 1.00 0.15 H new ATOM 120 N LYS A 8 8.558 -9.715 4.229 1.00 0.14 N ATOM 121 CA LYS A 8 7.748 -10.391 3.188 1.00 0.15 C ATOM 122 C LYS A 8 7.003 -11.544 3.846 1.00 0.15 C ATOM 123 O LYS A 8 5.911 -11.901 3.459 1.00 0.16 O ATOM 124 CB LYS A 8 8.647 -10.952 2.090 1.00 0.18 C ATOM 125 CG LYS A 8 7.760 -11.366 0.903 1.00 0.21 C ATOM 126 CD LYS A 8 8.503 -12.226 -0.169 1.00 0.43 C ATOM 127 CE LYS A 8 10.030 -12.255 0.008 1.00 0.80 C ATOM 128 NZ LYS A 8 10.607 -13.122 -1.056 1.00 1.65 N ATOM 0 H LYS A 8 9.569 -9.778 4.105 1.00 0.14 H new ATOM 0 HA LYS A 8 7.056 -9.675 2.744 1.00 0.15 H new ATOM 0 HB2 LYS A 8 9.375 -10.204 1.777 1.00 0.18 H new ATOM 0 HB3 LYS A 8 9.209 -11.809 2.461 1.00 0.18 H new ATOM 0 HG2 LYS A 8 6.906 -11.929 1.279 1.00 0.21 H new ATOM 0 HG3 LYS A 8 7.365 -10.469 0.426 1.00 0.21 H new ATOM 0 HD2 LYS A 8 8.123 -13.247 -0.130 1.00 0.43 H new ATOM 0 HD3 LYS A 8 8.269 -11.837 -1.160 1.00 0.43 H new ATOM 0 HE2 LYS A 8 10.439 -11.247 -0.060 1.00 0.80 H new ATOM 0 HE3 LYS A 8 10.291 -12.639 0.994 1.00 0.80 H new ATOM 0 HZ1 LYS A 8 11.641 -13.155 -0.954 1.00 1.65 H new ATOM 0 HZ2 LYS A 8 10.220 -14.083 -0.969 1.00 1.65 H new ATOM 0 HZ3 LYS A 8 10.364 -12.734 -1.990 1.00 1.65 H new ATOM 142 N THR A 9 7.600 -12.149 4.832 1.00 0.15 N ATOM 143 CA THR A 9 6.921 -13.296 5.480 1.00 0.17 C ATOM 144 C THR A 9 5.551 -12.840 5.971 1.00 0.16 C ATOM 145 O THR A 9 4.549 -13.473 5.713 1.00 0.17 O ATOM 146 CB THR A 9 7.763 -13.807 6.660 1.00 0.19 C ATOM 147 OG1 THR A 9 9.046 -14.187 6.179 1.00 0.22 O ATOM 148 CG2 THR A 9 7.090 -15.029 7.326 1.00 0.23 C ATOM 0 H THR A 9 8.514 -11.902 5.211 1.00 0.15 H new ATOM 0 HA THR A 9 6.803 -14.109 4.764 1.00 0.17 H new ATOM 0 HB THR A 9 7.852 -13.012 7.400 1.00 0.19 H new ATOM 0 HG1 THR A 9 9.592 -14.513 6.925 1.00 0.22 H new ATOM 0 HG21 THR A 9 7.704 -15.374 8.158 1.00 0.23 H new ATOM 0 HG22 THR A 9 6.104 -14.745 7.695 1.00 0.23 H new ATOM 0 HG23 THR A 9 6.987 -15.831 6.595 1.00 0.23 H new ATOM 156 N ALA A 10 5.493 -11.733 6.650 1.00 0.15 N ATOM 157 CA ALA A 10 4.178 -11.223 7.127 1.00 0.15 C ATOM 158 C ALA A 10 3.344 -10.777 5.921 1.00 0.14 C ATOM 159 O ALA A 10 2.130 -10.817 5.946 1.00 0.15 O ATOM 160 CB ALA A 10 4.404 -10.047 8.090 1.00 0.17 C ATOM 0 H ALA A 10 6.298 -11.157 6.897 1.00 0.15 H new ATOM 0 HA ALA A 10 3.642 -12.010 7.657 1.00 0.15 H new ATOM 0 HB1 ALA A 10 3.442 -9.673 8.440 1.00 0.17 H new ATOM 0 HB2 ALA A 10 4.994 -10.383 8.943 1.00 0.17 H new ATOM 0 HB3 ALA A 10 4.937 -9.250 7.572 1.00 0.17 H new ATOM 166 N PHE A 11 3.984 -10.353 4.862 1.00 0.14 N ATOM 167 CA PHE A 11 3.215 -9.901 3.665 1.00 0.13 C ATOM 168 C PHE A 11 2.363 -11.055 3.158 1.00 0.14 C ATOM 169 O PHE A 11 1.198 -10.900 2.847 1.00 0.14 O ATOM 170 CB PHE A 11 4.207 -9.499 2.566 1.00 0.14 C ATOM 171 CG PHE A 11 3.483 -8.841 1.414 1.00 0.14 C ATOM 172 CD1 PHE A 11 2.858 -7.596 1.599 1.00 0.14 C ATOM 173 CD2 PHE A 11 3.452 -9.465 0.148 1.00 0.14 C ATOM 174 CE1 PHE A 11 2.195 -6.976 0.524 1.00 0.14 C ATOM 175 CE2 PHE A 11 2.790 -8.842 -0.927 1.00 0.14 C ATOM 176 CZ PHE A 11 2.159 -7.598 -0.738 1.00 0.14 C ATOM 0 H PHE A 11 4.999 -10.300 4.774 1.00 0.14 H new ATOM 0 HA PHE A 11 2.579 -9.056 3.927 1.00 0.13 H new ATOM 0 HB2 PHE A 11 4.952 -8.815 2.973 1.00 0.14 H new ATOM 0 HB3 PHE A 11 4.742 -10.380 2.211 1.00 0.14 H new ATOM 0 HD1 PHE A 11 2.887 -7.115 2.566 1.00 0.14 H new ATOM 0 HD2 PHE A 11 3.936 -10.420 0.004 1.00 0.14 H new ATOM 0 HE1 PHE A 11 1.713 -6.020 0.668 1.00 0.14 H new ATOM 0 HE2 PHE A 11 2.766 -9.318 -1.896 1.00 0.14 H new ATOM 0 HZ PHE A 11 1.647 -7.121 -1.561 1.00 0.14 H new ATOM 186 N GLN A 12 2.938 -12.216 3.088 1.00 0.14 N ATOM 187 CA GLN A 12 2.174 -13.396 2.612 1.00 0.16 C ATOM 188 C GLN A 12 1.078 -13.727 3.623 1.00 0.15 C ATOM 189 O GLN A 12 -0.042 -14.032 3.265 1.00 0.16 O ATOM 190 CB GLN A 12 3.138 -14.577 2.486 1.00 0.18 C ATOM 191 CG GLN A 12 4.298 -14.211 1.547 1.00 0.17 C ATOM 192 CD GLN A 12 3.793 -13.954 0.119 1.00 0.40 C ATOM 193 OE1 GLN A 12 3.028 -13.044 -0.126 1.00 1.12 O ATOM 194 NE2 GLN A 12 4.223 -14.711 -0.850 1.00 1.31 N ATOM 0 H GLN A 12 3.909 -12.401 3.341 1.00 0.14 H new ATOM 0 HA GLN A 12 1.715 -13.188 1.645 1.00 0.16 H new ATOM 0 HB2 GLN A 12 3.526 -14.847 3.468 1.00 0.18 H new ATOM 0 HB3 GLN A 12 2.609 -15.449 2.101 1.00 0.18 H new ATOM 0 HG2 GLN A 12 4.807 -13.323 1.922 1.00 0.17 H new ATOM 0 HG3 GLN A 12 5.031 -15.018 1.537 1.00 0.17 H new ATOM 0 HE21 GLN A 12 4.866 -15.477 -0.651 1.00 1.31 H new ATOM 0 HE22 GLN A 12 3.917 -14.537 -1.807 1.00 1.31 H new ATOM 203 N GLU A 13 1.392 -13.660 4.885 1.00 0.16 N ATOM 204 CA GLU A 13 0.368 -13.963 5.925 1.00 0.17 C ATOM 205 C GLU A 13 -0.761 -12.941 5.850 1.00 0.15 C ATOM 206 O GLU A 13 -1.917 -13.261 6.044 1.00 0.16 O ATOM 207 CB GLU A 13 1.017 -13.907 7.316 1.00 0.19 C ATOM 208 CG GLU A 13 2.113 -14.972 7.437 1.00 0.28 C ATOM 209 CD GLU A 13 1.542 -16.362 7.148 1.00 0.95 C ATOM 210 OE1 GLU A 13 0.427 -16.625 7.567 1.00 1.77 O ATOM 211 OE2 GLU A 13 2.230 -17.138 6.504 1.00 1.67 O ATOM 0 H GLU A 13 2.313 -13.409 5.243 1.00 0.16 H new ATOM 0 HA GLU A 13 -0.036 -14.960 5.751 1.00 0.17 H new ATOM 0 HB2 GLU A 13 1.442 -12.918 7.487 1.00 0.19 H new ATOM 0 HB3 GLU A 13 0.260 -14.066 8.084 1.00 0.19 H new ATOM 0 HG2 GLU A 13 2.921 -14.752 6.739 1.00 0.28 H new ATOM 0 HG3 GLU A 13 2.542 -14.949 8.439 1.00 0.28 H new ATOM 218 N ALA A 14 -0.437 -11.711 5.584 1.00 0.15 N ATOM 219 CA ALA A 14 -1.494 -10.673 5.506 1.00 0.14 C ATOM 220 C ALA A 14 -2.373 -10.939 4.282 1.00 0.13 C ATOM 221 O ALA A 14 -3.582 -10.846 4.341 1.00 0.13 O ATOM 222 CB ALA A 14 -0.840 -9.289 5.391 1.00 0.15 C ATOM 0 H ALA A 14 0.513 -11.380 5.417 1.00 0.15 H new ATOM 0 HA ALA A 14 -2.110 -10.704 6.404 1.00 0.14 H new ATOM 0 HB1 ALA A 14 -1.615 -8.524 5.333 1.00 0.15 H new ATOM 0 HB2 ALA A 14 -0.215 -9.108 6.266 1.00 0.15 H new ATOM 0 HB3 ALA A 14 -0.225 -9.251 4.492 1.00 0.15 H new ATOM 228 N LEU A 15 -1.774 -11.258 3.172 1.00 0.12 N ATOM 229 CA LEU A 15 -2.583 -11.509 1.957 1.00 0.12 C ATOM 230 C LEU A 15 -3.526 -12.670 2.248 1.00 0.13 C ATOM 231 O LEU A 15 -4.674 -12.669 1.850 1.00 0.13 O ATOM 232 CB LEU A 15 -1.659 -11.877 0.788 1.00 0.13 C ATOM 233 CG LEU A 15 -0.831 -10.656 0.339 1.00 0.13 C ATOM 234 CD1 LEU A 15 0.370 -11.131 -0.498 1.00 0.17 C ATOM 235 CD2 LEU A 15 -1.675 -9.712 -0.527 1.00 0.17 C ATOM 0 H LEU A 15 -0.765 -11.355 3.056 1.00 0.12 H new ATOM 0 HA LEU A 15 -3.150 -10.617 1.690 1.00 0.12 H new ATOM 0 HB2 LEU A 15 -0.991 -12.685 1.087 1.00 0.13 H new ATOM 0 HB3 LEU A 15 -2.253 -12.247 -0.048 1.00 0.13 H new ATOM 0 HG LEU A 15 -0.496 -10.127 1.231 1.00 0.13 H new ATOM 0 HD11 LEU A 15 0.956 -10.269 -0.816 1.00 0.17 H new ATOM 0 HD12 LEU A 15 0.994 -11.792 0.104 1.00 0.17 H new ATOM 0 HD13 LEU A 15 0.012 -11.670 -1.375 1.00 0.17 H new ATOM 0 HD21 LEU A 15 -1.069 -8.858 -0.831 1.00 0.17 H new ATOM 0 HD22 LEU A 15 -2.023 -10.244 -1.412 1.00 0.17 H new ATOM 0 HD23 LEU A 15 -2.533 -9.362 0.047 1.00 0.17 H new ATOM 247 N ASP A 16 -3.050 -13.658 2.950 1.00 0.13 N ATOM 248 CA ASP A 16 -3.916 -14.818 3.278 1.00 0.15 C ATOM 249 C ASP A 16 -4.991 -14.398 4.287 1.00 0.15 C ATOM 250 O ASP A 16 -6.102 -14.890 4.266 1.00 0.16 O ATOM 251 CB ASP A 16 -3.067 -15.939 3.882 1.00 0.17 C ATOM 252 CG ASP A 16 -3.892 -17.228 3.924 1.00 0.19 C ATOM 253 OD1 ASP A 16 -5.108 -17.127 3.970 1.00 1.07 O ATOM 254 OD2 ASP A 16 -3.295 -18.291 3.909 1.00 1.07 O ATOM 0 H ASP A 16 -2.097 -13.711 3.310 1.00 0.13 H new ATOM 0 HA ASP A 16 -4.395 -15.172 2.365 1.00 0.15 H new ATOM 0 HB2 ASP A 16 -2.166 -16.089 3.288 1.00 0.17 H new ATOM 0 HB3 ASP A 16 -2.745 -15.666 4.887 1.00 0.17 H new ATOM 259 N ALA A 17 -4.658 -13.511 5.186 1.00 0.15 N ATOM 260 CA ALA A 17 -5.647 -13.072 6.217 1.00 0.16 C ATOM 261 C ALA A 17 -6.771 -12.257 5.562 1.00 0.15 C ATOM 262 O ALA A 17 -7.922 -12.357 5.936 1.00 0.17 O ATOM 263 CB ALA A 17 -4.914 -12.225 7.284 1.00 0.18 C ATOM 0 H ALA A 17 -3.741 -13.069 5.252 1.00 0.15 H new ATOM 0 HA ALA A 17 -6.096 -13.945 6.692 1.00 0.16 H new ATOM 0 HB1 ALA A 17 -5.626 -11.899 8.042 1.00 0.18 H new ATOM 0 HB2 ALA A 17 -4.135 -12.826 7.753 1.00 0.18 H new ATOM 0 HB3 ALA A 17 -4.464 -11.353 6.810 1.00 0.18 H new ATOM 269 N ALA A 18 -6.444 -11.449 4.599 1.00 0.14 N ATOM 270 CA ALA A 18 -7.488 -10.621 3.933 1.00 0.15 C ATOM 271 C ALA A 18 -8.503 -11.535 3.240 1.00 0.14 C ATOM 272 O ALA A 18 -9.667 -11.209 3.123 1.00 0.17 O ATOM 273 CB ALA A 18 -6.809 -9.696 2.909 1.00 0.15 C ATOM 0 H ALA A 18 -5.497 -11.324 4.241 1.00 0.14 H new ATOM 0 HA ALA A 18 -8.015 -10.016 4.670 1.00 0.15 H new ATOM 0 HB1 ALA A 18 -7.564 -9.084 2.415 1.00 0.15 H new ATOM 0 HB2 ALA A 18 -6.096 -9.049 3.420 1.00 0.15 H new ATOM 0 HB3 ALA A 18 -6.286 -10.298 2.166 1.00 0.15 H new ATOM 279 N GLY A 19 -8.068 -12.667 2.774 1.00 0.16 N ATOM 280 CA GLY A 19 -9.004 -13.594 2.085 1.00 0.20 C ATOM 281 C GLY A 19 -9.457 -12.981 0.756 1.00 0.16 C ATOM 282 O GLY A 19 -8.653 -12.649 -0.091 1.00 0.17 O ATOM 0 H GLY A 19 -7.104 -12.992 2.840 1.00 0.16 H new ATOM 0 HA2 GLY A 19 -8.516 -14.552 1.906 1.00 0.20 H new ATOM 0 HA3 GLY A 19 -9.869 -13.790 2.719 1.00 0.20 H new ATOM 286 N ASP A 20 -10.742 -12.847 0.559 1.00 0.15 N ATOM 287 CA ASP A 20 -11.259 -12.279 -0.725 1.00 0.14 C ATOM 288 C ASP A 20 -11.443 -10.762 -0.615 1.00 0.12 C ATOM 289 O ASP A 20 -11.948 -10.128 -1.520 1.00 0.13 O ATOM 290 CB ASP A 20 -12.603 -12.929 -1.048 1.00 0.15 C ATOM 291 CG ASP A 20 -12.415 -14.441 -1.192 1.00 0.18 C ATOM 292 OD1 ASP A 20 -11.354 -14.847 -1.636 1.00 1.07 O ATOM 293 OD2 ASP A 20 -13.336 -15.168 -0.856 1.00 1.07 O ATOM 0 H ASP A 20 -11.461 -13.107 1.234 1.00 0.15 H new ATOM 0 HA ASP A 20 -10.538 -12.483 -1.517 1.00 0.14 H new ATOM 0 HB2 ASP A 20 -13.322 -12.715 -0.258 1.00 0.15 H new ATOM 0 HB3 ASP A 20 -13.009 -12.512 -1.970 1.00 0.15 H new ATOM 298 N LYS A 21 -11.054 -10.173 0.479 1.00 0.12 N ATOM 299 CA LYS A 21 -11.231 -8.699 0.629 1.00 0.12 C ATOM 300 C LYS A 21 -10.171 -7.959 -0.178 1.00 0.10 C ATOM 301 O LYS A 21 -9.070 -8.437 -0.364 1.00 0.11 O ATOM 302 CB LYS A 21 -11.087 -8.317 2.101 1.00 0.15 C ATOM 303 CG LYS A 21 -12.239 -8.923 2.898 1.00 0.21 C ATOM 304 CD LYS A 21 -12.343 -8.239 4.260 1.00 0.31 C ATOM 305 CE LYS A 21 -13.431 -8.933 5.068 1.00 0.80 C ATOM 306 NZ LYS A 21 -13.641 -8.225 6.358 1.00 1.50 N ATOM 0 H LYS A 21 -10.623 -10.644 1.274 1.00 0.12 H new ATOM 0 HA LYS A 21 -12.221 -8.424 0.265 1.00 0.12 H new ATOM 0 HB2 LYS A 21 -10.134 -8.675 2.489 1.00 0.15 H new ATOM 0 HB3 LYS A 21 -11.087 -7.232 2.208 1.00 0.15 H new ATOM 0 HG2 LYS A 21 -13.174 -8.806 2.350 1.00 0.21 H new ATOM 0 HG3 LYS A 21 -12.079 -9.993 3.030 1.00 0.21 H new ATOM 0 HD2 LYS A 21 -11.389 -8.293 4.785 1.00 0.31 H new ATOM 0 HD3 LYS A 21 -12.579 -7.182 4.136 1.00 0.31 H new ATOM 0 HE2 LYS A 21 -14.361 -8.952 4.499 1.00 0.80 H new ATOM 0 HE3 LYS A 21 -13.151 -9.970 5.255 1.00 0.80 H new ATOM 0 HZ1 LYS A 21 -14.385 -8.707 6.901 1.00 1.50 H new ATOM 0 HZ2 LYS A 21 -12.756 -8.229 6.904 1.00 1.50 H new ATOM 0 HZ3 LYS A 21 -13.929 -7.243 6.172 1.00 1.50 H new ATOM 320 N LEU A 22 -10.491 -6.787 -0.653 1.00 0.11 N ATOM 321 CA LEU A 22 -9.502 -6.017 -1.439 1.00 0.12 C ATOM 322 C LEU A 22 -8.300 -5.758 -0.521 1.00 0.12 C ATOM 323 O LEU A 22 -8.443 -5.686 0.684 1.00 0.14 O ATOM 324 CB LEU A 22 -10.154 -4.687 -1.870 1.00 0.15 C ATOM 325 CG LEU A 22 -9.811 -4.305 -3.321 1.00 0.29 C ATOM 326 CD1 LEU A 22 -10.360 -2.875 -3.613 1.00 0.31 C ATOM 327 CD2 LEU A 22 -8.281 -4.351 -3.539 1.00 0.47 C ATOM 0 H LEU A 22 -11.396 -6.334 -0.528 1.00 0.11 H new ATOM 0 HA LEU A 22 -9.179 -6.553 -2.331 1.00 0.12 H new ATOM 0 HB2 LEU A 22 -11.236 -4.766 -1.765 1.00 0.15 H new ATOM 0 HB3 LEU A 22 -9.826 -3.892 -1.201 1.00 0.15 H new ATOM 0 HG LEU A 22 -10.273 -5.017 -4.005 1.00 0.29 H new ATOM 0 HD11 LEU A 22 -10.121 -2.596 -4.639 1.00 0.31 H new ATOM 0 HD12 LEU A 22 -11.441 -2.866 -3.477 1.00 0.31 H new ATOM 0 HD13 LEU A 22 -9.902 -2.162 -2.927 1.00 0.31 H new ATOM 0 HD21 LEU A 22 -8.052 -4.079 -4.569 1.00 0.47 H new ATOM 0 HD22 LEU A 22 -7.796 -3.648 -2.862 1.00 0.47 H new ATOM 0 HD23 LEU A 22 -7.915 -5.358 -3.340 1.00 0.47 H new ATOM 339 N VAL A 23 -7.127 -5.614 -1.069 1.00 0.11 N ATOM 340 CA VAL A 23 -5.921 -5.356 -0.227 1.00 0.11 C ATOM 341 C VAL A 23 -5.074 -4.322 -0.945 1.00 0.11 C ATOM 342 O VAL A 23 -4.599 -4.559 -2.038 1.00 0.17 O ATOM 343 CB VAL A 23 -5.086 -6.648 -0.074 1.00 0.11 C ATOM 344 CG1 VAL A 23 -3.797 -6.350 0.722 1.00 0.16 C ATOM 345 CG2 VAL A 23 -5.887 -7.753 0.661 1.00 0.12 C ATOM 0 H VAL A 23 -6.948 -5.664 -2.072 1.00 0.11 H new ATOM 0 HA VAL A 23 -6.227 -5.012 0.761 1.00 0.11 H new ATOM 0 HB VAL A 23 -4.837 -7.003 -1.074 1.00 0.11 H new ATOM 0 HG11 VAL A 23 -3.214 -7.265 0.826 1.00 0.16 H new ATOM 0 HG12 VAL A 23 -3.207 -5.602 0.192 1.00 0.16 H new ATOM 0 HG13 VAL A 23 -4.059 -5.973 1.710 1.00 0.16 H new ATOM 0 HG21 VAL A 23 -5.272 -8.648 0.753 1.00 0.12 H new ATOM 0 HG22 VAL A 23 -6.165 -7.401 1.654 1.00 0.12 H new ATOM 0 HG23 VAL A 23 -6.788 -7.988 0.094 1.00 0.12 H new ATOM 355 N VAL A 24 -4.861 -3.186 -0.340 1.00 0.09 N ATOM 356 CA VAL A 24 -4.017 -2.141 -0.987 1.00 0.09 C ATOM 357 C VAL A 24 -2.690 -2.095 -0.233 1.00 0.09 C ATOM 358 O VAL A 24 -2.658 -2.259 0.970 1.00 0.10 O ATOM 359 CB VAL A 24 -4.702 -0.774 -0.910 1.00 0.11 C ATOM 360 CG1 VAL A 24 -3.907 0.228 -1.753 1.00 0.12 C ATOM 361 CG2 VAL A 24 -6.130 -0.875 -1.454 1.00 0.14 C ATOM 0 H VAL A 24 -5.235 -2.936 0.575 1.00 0.09 H new ATOM 0 HA VAL A 24 -3.862 -2.380 -2.039 1.00 0.09 H new ATOM 0 HB VAL A 24 -4.739 -0.443 0.128 1.00 0.11 H new ATOM 0 HG11 VAL A 24 -4.387 1.205 -1.705 1.00 0.12 H new ATOM 0 HG12 VAL A 24 -2.891 0.303 -1.366 1.00 0.12 H new ATOM 0 HG13 VAL A 24 -3.877 -0.111 -2.789 1.00 0.12 H new ATOM 0 HG21 VAL A 24 -6.611 0.101 -1.396 1.00 0.14 H new ATOM 0 HG22 VAL A 24 -6.101 -1.204 -2.493 1.00 0.14 H new ATOM 0 HG23 VAL A 24 -6.695 -1.594 -0.861 1.00 0.14 H new ATOM 371 N VAL A 25 -1.592 -1.913 -0.924 1.00 0.09 N ATOM 372 CA VAL A 25 -0.259 -1.892 -0.236 1.00 0.09 C ATOM 373 C VAL A 25 0.469 -0.593 -0.579 1.00 0.10 C ATOM 374 O VAL A 25 0.694 -0.282 -1.729 1.00 0.11 O ATOM 375 CB VAL A 25 0.571 -3.087 -0.726 1.00 0.09 C ATOM 376 CG1 VAL A 25 1.911 -3.163 0.034 1.00 0.13 C ATOM 377 CG2 VAL A 25 -0.225 -4.392 -0.531 1.00 0.10 C ATOM 0 H VAL A 25 -1.559 -1.778 -1.934 1.00 0.09 H new ATOM 0 HA VAL A 25 -0.397 -1.954 0.843 1.00 0.09 H new ATOM 0 HB VAL A 25 0.784 -2.954 -1.787 1.00 0.09 H new ATOM 0 HG11 VAL A 25 2.486 -4.016 -0.327 1.00 0.13 H new ATOM 0 HG12 VAL A 25 2.477 -2.247 -0.134 1.00 0.13 H new ATOM 0 HG13 VAL A 25 1.718 -3.280 1.100 1.00 0.13 H new ATOM 0 HG21 VAL A 25 0.369 -5.236 -0.881 1.00 0.10 H new ATOM 0 HG22 VAL A 25 -0.455 -4.523 0.526 1.00 0.10 H new ATOM 0 HG23 VAL A 25 -1.153 -4.341 -1.101 1.00 0.10 H new ATOM 387 N ASP A 26 0.854 0.157 0.419 1.00 0.11 N ATOM 388 CA ASP A 26 1.587 1.442 0.178 1.00 0.12 C ATOM 389 C ASP A 26 3.097 1.231 0.393 1.00 0.14 C ATOM 390 O ASP A 26 3.534 0.868 1.464 1.00 0.20 O ATOM 391 CB ASP A 26 1.062 2.498 1.158 1.00 0.14 C ATOM 392 CG ASP A 26 1.737 3.841 0.882 1.00 0.16 C ATOM 393 OD1 ASP A 26 2.062 4.097 -0.266 1.00 1.05 O ATOM 394 OD2 ASP A 26 1.906 4.596 1.826 1.00 1.04 O ATOM 0 H ASP A 26 0.692 -0.065 1.401 1.00 0.11 H new ATOM 0 HA ASP A 26 1.424 1.775 -0.847 1.00 0.12 H new ATOM 0 HB2 ASP A 26 -0.019 2.596 1.057 1.00 0.14 H new ATOM 0 HB3 ASP A 26 1.259 2.186 2.184 1.00 0.14 H new ATOM 399 N PHE A 27 3.895 1.463 -0.619 1.00 0.13 N ATOM 400 CA PHE A 27 5.382 1.291 -0.490 1.00 0.13 C ATOM 401 C PHE A 27 6.036 2.642 -0.220 1.00 0.22 C ATOM 402 O PHE A 27 7.153 2.885 -0.616 1.00 0.73 O ATOM 403 CB PHE A 27 5.962 0.710 -1.786 1.00 0.11 C ATOM 404 CG PHE A 27 5.657 -0.762 -1.878 1.00 0.10 C ATOM 405 CD1 PHE A 27 6.490 -1.686 -1.219 1.00 0.11 C ATOM 406 CD2 PHE A 27 4.560 -1.214 -2.630 1.00 0.12 C ATOM 407 CE1 PHE A 27 6.223 -3.066 -1.311 1.00 0.14 C ATOM 408 CE2 PHE A 27 4.294 -2.593 -2.719 1.00 0.14 C ATOM 409 CZ PHE A 27 5.123 -3.518 -2.061 1.00 0.14 C ATOM 0 H PHE A 27 3.580 1.768 -1.540 1.00 0.13 H new ATOM 0 HA PHE A 27 5.582 0.609 0.336 1.00 0.13 H new ATOM 0 HB2 PHE A 27 5.542 1.230 -2.647 1.00 0.11 H new ATOM 0 HB3 PHE A 27 7.040 0.868 -1.813 1.00 0.11 H new ATOM 0 HD1 PHE A 27 7.334 -1.337 -0.643 1.00 0.11 H new ATOM 0 HD2 PHE A 27 3.923 -0.505 -3.138 1.00 0.12 H new ATOM 0 HE1 PHE A 27 6.862 -3.776 -0.806 1.00 0.14 H new ATOM 0 HE2 PHE A 27 3.450 -2.942 -3.295 1.00 0.14 H new ATOM 0 HZ PHE A 27 4.915 -4.575 -2.132 1.00 0.14 H new ATOM 419 N SER A 28 5.353 3.535 0.423 1.00 0.30 N ATOM 420 CA SER A 28 5.963 4.867 0.675 1.00 0.24 C ATOM 421 C SER A 28 7.192 4.730 1.568 1.00 0.24 C ATOM 422 O SER A 28 7.262 3.878 2.430 1.00 0.28 O ATOM 423 CB SER A 28 4.949 5.771 1.370 1.00 0.27 C ATOM 424 OG SER A 28 3.831 5.967 0.515 1.00 0.29 O ATOM 0 H SER A 28 4.408 3.407 0.784 1.00 0.30 H new ATOM 0 HA SER A 28 6.258 5.299 -0.281 1.00 0.24 H new ATOM 0 HB2 SER A 28 4.628 5.322 2.310 1.00 0.27 H new ATOM 0 HB3 SER A 28 5.407 6.730 1.615 1.00 0.27 H new ATOM 0 HG SER A 28 3.118 6.423 1.009 1.00 0.29 H new ATOM 430 N ALA A 29 8.157 5.589 1.375 1.00 0.20 N ATOM 431 CA ALA A 29 9.381 5.547 2.218 1.00 0.21 C ATOM 432 C ALA A 29 9.091 6.343 3.486 1.00 0.22 C ATOM 433 O ALA A 29 8.682 7.485 3.427 1.00 0.22 O ATOM 434 CB ALA A 29 10.556 6.184 1.452 1.00 0.19 C ATOM 0 H ALA A 29 8.147 6.321 0.665 1.00 0.20 H new ATOM 0 HA ALA A 29 9.648 4.520 2.466 1.00 0.21 H new ATOM 0 HB1 ALA A 29 11.453 6.153 2.070 1.00 0.19 H new ATOM 0 HB2 ALA A 29 10.732 5.630 0.530 1.00 0.19 H new ATOM 0 HB3 ALA A 29 10.316 7.220 1.213 1.00 0.19 H new ATOM 440 N THR A 30 9.280 5.760 4.633 1.00 0.23 N ATOM 441 CA THR A 30 8.988 6.520 5.871 1.00 0.24 C ATOM 442 C THR A 30 10.010 7.655 6.007 1.00 0.22 C ATOM 443 O THR A 30 9.710 8.716 6.517 1.00 0.22 O ATOM 444 CB THR A 30 9.039 5.584 7.099 1.00 0.28 C ATOM 445 OG1 THR A 30 8.722 6.333 8.262 1.00 0.30 O ATOM 446 CG2 THR A 30 10.433 4.938 7.281 1.00 0.29 C ATOM 0 H THR A 30 9.618 4.807 4.765 1.00 0.23 H new ATOM 0 HA THR A 30 7.985 6.943 5.817 1.00 0.24 H new ATOM 0 HB THR A 30 8.318 4.783 6.940 1.00 0.28 H new ATOM 0 HG1 THR A 30 8.750 5.747 9.047 1.00 0.30 H new ATOM 0 HG21 THR A 30 10.422 4.288 8.156 1.00 0.29 H new ATOM 0 HG22 THR A 30 10.680 4.351 6.397 1.00 0.29 H new ATOM 0 HG23 THR A 30 11.181 5.719 7.419 1.00 0.29 H new ATOM 454 N TRP A 31 11.211 7.439 5.538 1.00 0.22 N ATOM 455 CA TRP A 31 12.259 8.498 5.631 1.00 0.21 C ATOM 456 C TRP A 31 11.963 9.638 4.658 1.00 0.19 C ATOM 457 O TRP A 31 12.429 10.747 4.833 1.00 0.22 O ATOM 458 CB TRP A 31 13.615 7.896 5.292 1.00 0.23 C ATOM 459 CG TRP A 31 13.603 7.392 3.886 1.00 0.22 C ATOM 460 CD1 TRP A 31 13.418 6.104 3.535 1.00 0.26 C ATOM 461 CD2 TRP A 31 13.755 8.138 2.645 1.00 0.21 C ATOM 462 NE1 TRP A 31 13.502 5.993 2.158 1.00 0.25 N ATOM 463 CE2 TRP A 31 13.696 7.222 1.561 1.00 0.21 C ATOM 464 CE3 TRP A 31 13.952 9.508 2.354 1.00 0.21 C ATOM 465 CZ2 TRP A 31 13.825 7.650 0.234 1.00 0.21 C ATOM 466 CZ3 TRP A 31 14.075 9.942 1.019 1.00 0.23 C ATOM 467 CH2 TRP A 31 14.013 9.015 -0.037 1.00 0.21 C ATOM 0 H TRP A 31 11.512 6.572 5.093 1.00 0.22 H new ATOM 0 HA TRP A 31 12.264 8.893 6.647 1.00 0.21 H new ATOM 0 HB2 TRP A 31 14.397 8.645 5.414 1.00 0.23 H new ATOM 0 HB3 TRP A 31 13.844 7.081 5.979 1.00 0.23 H new ATOM 0 HD1 TRP A 31 13.234 5.289 4.219 1.00 0.26 H new ATOM 0 HE1 TRP A 31 13.430 5.113 1.648 1.00 0.25 H new ATOM 0 HE3 TRP A 31 14.008 10.225 3.159 1.00 0.21 H new ATOM 0 HZ2 TRP A 31 13.780 6.936 -0.575 1.00 0.21 H new ATOM 0 HZ3 TRP A 31 14.218 10.991 0.806 1.00 0.23 H new ATOM 0 HH2 TRP A 31 14.110 9.354 -1.058 1.00 0.21 H new ATOM 478 N CYS A 32 11.204 9.382 3.629 1.00 0.18 N ATOM 479 CA CYS A 32 10.895 10.464 2.653 1.00 0.17 C ATOM 480 C CYS A 32 9.710 11.262 3.196 1.00 0.17 C ATOM 481 O CYS A 32 8.631 10.741 3.397 1.00 0.20 O ATOM 482 CB CYS A 32 10.556 9.834 1.293 1.00 0.18 C ATOM 483 SG CYS A 32 10.564 11.107 -0.003 1.00 0.26 S ATOM 0 H CYS A 32 10.786 8.475 3.422 1.00 0.18 H new ATOM 0 HA CYS A 32 11.748 11.129 2.517 1.00 0.17 H new ATOM 0 HB2 CYS A 32 11.280 9.055 1.053 1.00 0.18 H new ATOM 0 HB3 CYS A 32 9.577 9.356 1.338 1.00 0.18 H new ATOM 488 N GLY A 33 9.922 12.520 3.473 1.00 0.20 N ATOM 489 CA GLY A 33 8.833 13.358 4.046 1.00 0.23 C ATOM 490 C GLY A 33 7.646 13.475 3.084 1.00 0.21 C ATOM 491 O GLY A 33 6.520 13.237 3.470 1.00 0.22 O ATOM 0 H GLY A 33 10.807 13.005 3.326 1.00 0.20 H new ATOM 0 HA2 GLY A 33 8.497 12.925 4.988 1.00 0.23 H new ATOM 0 HA3 GLY A 33 9.219 14.352 4.272 1.00 0.23 H new ATOM 495 N PRO A 34 7.868 13.855 1.849 1.00 0.21 N ATOM 496 CA PRO A 34 6.742 13.988 0.885 1.00 0.22 C ATOM 497 C PRO A 34 5.872 12.724 0.824 1.00 0.22 C ATOM 498 O PRO A 34 4.671 12.792 0.663 1.00 0.24 O ATOM 499 CB PRO A 34 7.489 14.197 -0.442 1.00 0.29 C ATOM 500 CG PRO A 34 8.910 14.669 -0.102 1.00 0.31 C ATOM 501 CD PRO A 34 9.225 14.195 1.327 1.00 0.24 C ATOM 0 HA PRO A 34 6.047 14.786 1.147 1.00 0.22 H new ATOM 0 HB2 PRO A 34 7.520 13.270 -1.015 1.00 0.29 H new ATOM 0 HB3 PRO A 34 6.977 14.936 -1.058 1.00 0.29 H new ATOM 0 HG2 PRO A 34 9.630 14.258 -0.810 1.00 0.31 H new ATOM 0 HG3 PRO A 34 8.980 15.755 -0.170 1.00 0.31 H new ATOM 0 HD2 PRO A 34 9.892 13.333 1.333 1.00 0.24 H new ATOM 0 HD3 PRO A 34 9.706 14.974 1.918 1.00 0.24 H new ATOM 509 N ALA A 35 6.480 11.574 0.941 1.00 0.21 N ATOM 510 CA ALA A 35 5.702 10.303 0.872 1.00 0.23 C ATOM 511 C ALA A 35 4.988 10.046 2.205 1.00 0.23 C ATOM 512 O ALA A 35 3.805 9.775 2.245 1.00 0.22 O ATOM 513 CB ALA A 35 6.665 9.147 0.538 1.00 0.24 C ATOM 0 H ALA A 35 7.484 11.460 1.082 1.00 0.21 H new ATOM 0 HA ALA A 35 4.943 10.376 0.093 1.00 0.23 H new ATOM 0 HB1 ALA A 35 6.107 8.212 0.485 1.00 0.24 H new ATOM 0 HB2 ALA A 35 7.144 9.338 -0.422 1.00 0.24 H new ATOM 0 HB3 ALA A 35 7.426 9.072 1.315 1.00 0.24 H new ATOM 519 N LYS A 36 5.695 10.137 3.296 1.00 0.25 N ATOM 520 CA LYS A 36 5.049 9.904 4.615 1.00 0.27 C ATOM 521 C LYS A 36 3.930 10.921 4.797 1.00 0.26 C ATOM 522 O LYS A 36 2.892 10.634 5.350 1.00 0.27 O ATOM 523 CB LYS A 36 6.074 10.088 5.736 1.00 0.33 C ATOM 524 CG LYS A 36 5.429 9.720 7.077 1.00 0.37 C ATOM 525 CD LYS A 36 6.349 10.123 8.231 1.00 0.44 C ATOM 526 CE LYS A 36 5.581 10.032 9.560 1.00 0.89 C ATOM 527 NZ LYS A 36 6.537 9.741 10.662 1.00 1.59 N ATOM 0 H LYS A 36 6.689 10.362 3.331 1.00 0.25 H new ATOM 0 HA LYS A 36 4.652 8.890 4.652 1.00 0.27 H new ATOM 0 HB2 LYS A 36 6.946 9.460 5.554 1.00 0.33 H new ATOM 0 HB3 LYS A 36 6.424 11.120 5.759 1.00 0.33 H new ATOM 0 HG2 LYS A 36 4.467 10.222 7.176 1.00 0.37 H new ATOM 0 HG3 LYS A 36 5.235 8.648 7.114 1.00 0.37 H new ATOM 0 HD2 LYS A 36 7.222 9.470 8.258 1.00 0.44 H new ATOM 0 HD3 LYS A 36 6.715 11.139 8.080 1.00 0.44 H new ATOM 0 HE2 LYS A 36 5.057 10.968 9.755 1.00 0.89 H new ATOM 0 HE3 LYS A 36 4.825 9.249 9.503 1.00 0.89 H new ATOM 0 HZ1 LYS A 36 6.020 9.679 11.562 1.00 1.59 H new ATOM 0 HZ2 LYS A 36 7.017 8.838 10.475 1.00 1.59 H new ATOM 0 HZ3 LYS A 36 7.243 10.503 10.720 1.00 1.59 H new ATOM 541 N MET A 37 4.152 12.113 4.345 1.00 0.28 N ATOM 542 CA MET A 37 3.136 13.182 4.499 1.00 0.30 C ATOM 543 C MET A 37 1.818 12.772 3.836 1.00 0.25 C ATOM 544 O MET A 37 0.767 13.244 4.209 1.00 0.25 O ATOM 545 CB MET A 37 3.678 14.471 3.874 1.00 0.38 C ATOM 546 CG MET A 37 2.735 15.660 4.167 1.00 0.44 C ATOM 547 SD MET A 37 1.679 15.972 2.724 1.00 1.54 S ATOM 548 CE MET A 37 1.715 17.783 2.781 1.00 2.10 C ATOM 0 H MET A 37 5.007 12.399 3.868 1.00 0.28 H new ATOM 0 HA MET A 37 2.936 13.347 5.558 1.00 0.30 H new ATOM 0 HB2 MET A 37 4.672 14.683 4.269 1.00 0.38 H new ATOM 0 HB3 MET A 37 3.784 14.342 2.797 1.00 0.38 H new ATOM 0 HG2 MET A 37 2.120 15.442 5.040 1.00 0.44 H new ATOM 0 HG3 MET A 37 3.318 16.550 4.402 1.00 0.44 H new ATOM 0 HE1 MET A 37 1.116 18.185 1.964 1.00 2.10 H new ATOM 0 HE2 MET A 37 1.307 18.125 3.732 1.00 2.10 H new ATOM 0 HE3 MET A 37 2.744 18.130 2.682 1.00 2.10 H new ATOM 558 N ILE A 38 1.866 11.913 2.853 1.00 0.23 N ATOM 559 CA ILE A 38 0.610 11.475 2.163 1.00 0.25 C ATOM 560 C ILE A 38 -0.045 10.327 2.944 1.00 0.26 C ATOM 561 O ILE A 38 -1.102 9.848 2.591 1.00 0.31 O ATOM 562 CB ILE A 38 0.950 10.980 0.747 1.00 0.33 C ATOM 563 CG1 ILE A 38 1.658 12.103 -0.031 1.00 0.34 C ATOM 564 CG2 ILE A 38 -0.339 10.577 0.013 1.00 0.35 C ATOM 565 CD1 ILE A 38 2.410 11.521 -1.231 1.00 0.49 C ATOM 0 H ILE A 38 2.723 11.492 2.494 1.00 0.23 H new ATOM 0 HA ILE A 38 -0.077 12.319 2.110 1.00 0.25 H new ATOM 0 HB ILE A 38 1.608 10.114 0.816 1.00 0.33 H new ATOM 0 HG12 ILE A 38 0.927 12.836 -0.371 1.00 0.34 H new ATOM 0 HG13 ILE A 38 2.354 12.627 0.624 1.00 0.34 H new ATOM 0 HG21 ILE A 38 -0.093 10.227 -0.989 1.00 0.35 H new ATOM 0 HG22 ILE A 38 -0.837 9.779 0.564 1.00 0.35 H new ATOM 0 HG23 ILE A 38 -1.003 11.439 -0.056 1.00 0.35 H new ATOM 0 HD11 ILE A 38 2.907 12.325 -1.774 1.00 0.49 H new ATOM 0 HD12 ILE A 38 3.154 10.805 -0.882 1.00 0.49 H new ATOM 0 HD13 ILE A 38 1.705 11.018 -1.893 1.00 0.49 H new ATOM 577 N LYS A 39 0.575 9.855 3.989 1.00 0.27 N ATOM 578 CA LYS A 39 -0.032 8.713 4.729 1.00 0.34 C ATOM 579 C LYS A 39 -1.434 9.029 5.302 1.00 0.30 C ATOM 580 O LYS A 39 -2.212 8.118 5.467 1.00 0.33 O ATOM 581 CB LYS A 39 0.900 8.202 5.859 1.00 0.46 C ATOM 582 CG LYS A 39 0.835 9.076 7.138 1.00 0.50 C ATOM 583 CD LYS A 39 1.446 8.309 8.319 1.00 0.65 C ATOM 584 CE LYS A 39 0.506 7.187 8.812 1.00 0.80 C ATOM 585 NZ LYS A 39 1.269 5.911 8.858 1.00 0.75 N ATOM 0 H LYS A 39 1.460 10.202 4.358 1.00 0.27 H new ATOM 0 HA LYS A 39 -0.158 7.924 3.988 1.00 0.34 H new ATOM 0 HB2 LYS A 39 0.628 7.177 6.111 1.00 0.46 H new ATOM 0 HB3 LYS A 39 1.927 8.178 5.493 1.00 0.46 H new ATOM 0 HG2 LYS A 39 1.374 10.010 6.980 1.00 0.50 H new ATOM 0 HG3 LYS A 39 -0.200 9.339 7.359 1.00 0.50 H new ATOM 0 HD2 LYS A 39 2.402 7.879 8.020 1.00 0.65 H new ATOM 0 HD3 LYS A 39 1.650 9.000 9.137 1.00 0.65 H new ATOM 0 HE2 LYS A 39 0.115 7.429 9.800 1.00 0.80 H new ATOM 0 HE3 LYS A 39 -0.350 7.091 8.145 1.00 0.80 H new ATOM 0 HZ1 LYS A 39 0.895 5.310 9.620 1.00 0.75 H new ATOM 0 HZ2 LYS A 39 1.173 5.416 7.948 1.00 0.75 H new ATOM 0 HZ3 LYS A 39 2.273 6.113 9.038 1.00 0.75 H new ATOM 599 N PRO A 40 -1.781 10.257 5.667 1.00 0.26 N ATOM 600 CA PRO A 40 -3.125 10.488 6.268 1.00 0.25 C ATOM 601 C PRO A 40 -4.258 10.064 5.343 1.00 0.20 C ATOM 602 O PRO A 40 -5.228 9.499 5.781 1.00 0.21 O ATOM 603 CB PRO A 40 -3.116 12.007 6.495 1.00 0.26 C ATOM 604 CG PRO A 40 -1.653 12.439 6.483 1.00 0.28 C ATOM 605 CD PRO A 40 -0.943 11.483 5.525 1.00 0.27 C ATOM 0 HA PRO A 40 -3.297 9.905 7.173 1.00 0.25 H new ATOM 0 HB2 PRO A 40 -3.678 12.519 5.714 1.00 0.26 H new ATOM 0 HB3 PRO A 40 -3.587 12.260 7.445 1.00 0.26 H new ATOM 0 HG2 PRO A 40 -1.553 13.472 6.150 1.00 0.28 H new ATOM 0 HG3 PRO A 40 -1.221 12.383 7.482 1.00 0.28 H new ATOM 0 HD2 PRO A 40 -0.932 11.858 4.502 1.00 0.27 H new ATOM 0 HD3 PRO A 40 0.094 11.308 5.811 1.00 0.27 H new ATOM 613 N PHE A 41 -4.155 10.315 4.070 1.00 0.16 N ATOM 614 CA PHE A 41 -5.264 9.884 3.185 1.00 0.13 C ATOM 615 C PHE A 41 -5.266 8.357 3.114 1.00 0.13 C ATOM 616 O PHE A 41 -6.277 7.710 3.274 1.00 0.15 O ATOM 617 CB PHE A 41 -5.041 10.431 1.779 1.00 0.14 C ATOM 618 CG PHE A 41 -5.253 11.922 1.759 1.00 0.18 C ATOM 619 CD1 PHE A 41 -4.278 12.780 2.300 1.00 0.25 C ATOM 620 CD2 PHE A 41 -6.424 12.455 1.190 1.00 0.22 C ATOM 621 CE1 PHE A 41 -4.476 14.175 2.274 1.00 0.34 C ATOM 622 CE2 PHE A 41 -6.622 13.848 1.162 1.00 0.31 C ATOM 623 CZ PHE A 41 -5.648 14.708 1.704 1.00 0.37 C ATOM 0 H PHE A 41 -3.373 10.787 3.615 1.00 0.16 H new ATOM 0 HA PHE A 41 -6.210 10.255 3.579 1.00 0.13 H new ATOM 0 HB2 PHE A 41 -4.030 10.196 1.446 1.00 0.14 H new ATOM 0 HB3 PHE A 41 -5.726 9.950 1.081 1.00 0.14 H new ATOM 0 HD1 PHE A 41 -3.379 12.370 2.735 1.00 0.25 H new ATOM 0 HD2 PHE A 41 -7.171 11.795 0.775 1.00 0.22 H new ATOM 0 HE1 PHE A 41 -3.729 14.835 2.691 1.00 0.34 H new ATOM 0 HE2 PHE A 41 -7.521 14.257 0.725 1.00 0.31 H new ATOM 0 HZ PHE A 41 -5.800 15.777 1.683 1.00 0.37 H new ATOM 633 N PHE A 42 -4.117 7.776 2.921 1.00 0.12 N ATOM 634 CA PHE A 42 -4.025 6.292 2.862 1.00 0.13 C ATOM 635 C PHE A 42 -4.515 5.692 4.179 1.00 0.14 C ATOM 636 O PHE A 42 -5.368 4.828 4.212 1.00 0.16 O ATOM 637 CB PHE A 42 -2.558 5.911 2.621 1.00 0.13 C ATOM 638 CG PHE A 42 -2.416 4.409 2.613 1.00 0.12 C ATOM 639 CD1 PHE A 42 -2.795 3.675 1.479 1.00 0.12 C ATOM 640 CD2 PHE A 42 -1.929 3.738 3.754 1.00 0.12 C ATOM 641 CE1 PHE A 42 -2.694 2.276 1.475 1.00 0.13 C ATOM 642 CE2 PHE A 42 -1.822 2.331 3.749 1.00 0.13 C ATOM 643 CZ PHE A 42 -2.207 1.601 2.608 1.00 0.13 C ATOM 0 H PHE A 42 -3.232 8.268 2.801 1.00 0.12 H new ATOM 0 HA PHE A 42 -4.647 5.906 2.054 1.00 0.13 H new ATOM 0 HB2 PHE A 42 -2.217 6.323 1.671 1.00 0.13 H new ATOM 0 HB3 PHE A 42 -1.928 6.341 3.400 1.00 0.13 H new ATOM 0 HD1 PHE A 42 -3.166 4.190 0.605 1.00 0.12 H new ATOM 0 HD2 PHE A 42 -1.639 4.300 4.630 1.00 0.12 H new ATOM 0 HE1 PHE A 42 -2.991 1.716 0.600 1.00 0.13 H new ATOM 0 HE2 PHE A 42 -1.445 1.814 4.619 1.00 0.13 H new ATOM 0 HZ PHE A 42 -2.128 0.524 2.603 1.00 0.13 H new ATOM 653 N HIS A 43 -3.975 6.164 5.260 1.00 0.16 N ATOM 654 CA HIS A 43 -4.362 5.662 6.605 1.00 0.18 C ATOM 655 C HIS A 43 -5.806 6.065 6.940 1.00 0.16 C ATOM 656 O HIS A 43 -6.570 5.284 7.466 1.00 0.16 O ATOM 657 CB HIS A 43 -3.376 6.260 7.617 1.00 0.23 C ATOM 658 CG HIS A 43 -3.699 5.801 9.006 1.00 0.27 C ATOM 659 ND1 HIS A 43 -3.085 4.705 9.589 1.00 0.30 N ATOM 660 CD2 HIS A 43 -4.602 6.259 9.925 1.00 0.28 C ATOM 661 CE1 HIS A 43 -3.629 4.539 10.809 1.00 0.32 C ATOM 662 NE2 HIS A 43 -4.562 5.461 11.064 1.00 0.31 N ATOM 0 H HIS A 43 -3.264 6.895 5.270 1.00 0.16 H new ATOM 0 HA HIS A 43 -4.321 4.573 6.635 1.00 0.18 H new ATOM 0 HB2 HIS A 43 -2.359 5.966 7.359 1.00 0.23 H new ATOM 0 HB3 HIS A 43 -3.414 7.348 7.570 1.00 0.23 H new ATOM 0 HD2 HIS A 43 -5.249 7.112 9.787 1.00 0.28 H new ATOM 0 HE1 HIS A 43 -3.346 3.756 11.497 1.00 0.32 H new ATOM 0 HE2 HIS A 43 -5.123 5.559 11.910 1.00 0.31 H new ATOM 670 N SER A 44 -6.182 7.281 6.654 1.00 0.15 N ATOM 671 CA SER A 44 -7.574 7.729 6.967 1.00 0.15 C ATOM 672 C SER A 44 -8.603 6.871 6.212 1.00 0.13 C ATOM 673 O SER A 44 -9.647 6.534 6.731 1.00 0.15 O ATOM 674 CB SER A 44 -7.753 9.196 6.572 1.00 0.18 C ATOM 675 OG SER A 44 -6.875 10.001 7.350 1.00 0.22 O ATOM 0 H SER A 44 -5.588 7.986 6.217 1.00 0.15 H new ATOM 0 HA SER A 44 -7.736 7.616 8.039 1.00 0.15 H new ATOM 0 HB2 SER A 44 -7.542 9.328 5.511 1.00 0.18 H new ATOM 0 HB3 SER A 44 -8.786 9.505 6.732 1.00 0.18 H new ATOM 0 HG SER A 44 -5.948 9.816 7.093 1.00 0.22 H new ATOM 681 N LEU A 45 -8.322 6.538 4.979 1.00 0.12 N ATOM 682 CA LEU A 45 -9.285 5.728 4.166 1.00 0.14 C ATOM 683 C LEU A 45 -9.534 4.364 4.816 1.00 0.13 C ATOM 684 O LEU A 45 -10.532 3.723 4.556 1.00 0.15 O ATOM 685 CB LEU A 45 -8.710 5.518 2.765 1.00 0.16 C ATOM 686 CG LEU A 45 -8.779 6.843 1.957 1.00 0.18 C ATOM 687 CD1 LEU A 45 -7.795 6.794 0.740 1.00 0.20 C ATOM 688 CD2 LEU A 45 -10.248 7.116 1.490 1.00 0.22 C ATOM 0 H LEU A 45 -7.461 6.793 4.495 1.00 0.12 H new ATOM 0 HA LEU A 45 -10.231 6.266 4.110 1.00 0.14 H new ATOM 0 HB2 LEU A 45 -7.677 5.178 2.834 1.00 0.16 H new ATOM 0 HB3 LEU A 45 -9.268 4.738 2.247 1.00 0.16 H new ATOM 0 HG LEU A 45 -8.471 7.666 2.601 1.00 0.18 H new ATOM 0 HD11 LEU A 45 -7.856 7.730 0.185 1.00 0.20 H new ATOM 0 HD12 LEU A 45 -6.776 6.652 1.101 1.00 0.20 H new ATOM 0 HD13 LEU A 45 -8.067 5.966 0.086 1.00 0.20 H new ATOM 0 HD21 LEU A 45 -10.283 8.047 0.925 1.00 0.22 H new ATOM 0 HD22 LEU A 45 -10.587 6.295 0.858 1.00 0.22 H new ATOM 0 HD23 LEU A 45 -10.898 7.196 2.361 1.00 0.22 H new ATOM 700 N SER A 46 -8.636 3.897 5.640 1.00 0.12 N ATOM 701 CA SER A 46 -8.845 2.561 6.268 1.00 0.12 C ATOM 702 C SER A 46 -10.188 2.560 7.001 1.00 0.14 C ATOM 703 O SER A 46 -10.897 1.575 7.007 1.00 0.16 O ATOM 704 CB SER A 46 -7.708 2.263 7.252 1.00 0.13 C ATOM 705 OG SER A 46 -6.479 2.187 6.541 1.00 0.14 O ATOM 0 H SER A 46 -7.775 4.377 5.904 1.00 0.12 H new ATOM 0 HA SER A 46 -8.850 1.790 5.498 1.00 0.12 H new ATOM 0 HB2 SER A 46 -7.655 3.044 8.011 1.00 0.13 H new ATOM 0 HB3 SER A 46 -7.899 1.325 7.773 1.00 0.13 H new ATOM 0 HG SER A 46 -6.649 1.883 5.625 1.00 0.14 H new ATOM 711 N GLU A 47 -10.555 3.659 7.599 1.00 0.15 N ATOM 712 CA GLU A 47 -11.869 3.726 8.299 1.00 0.18 C ATOM 713 C GLU A 47 -12.953 4.074 7.275 1.00 0.18 C ATOM 714 O GLU A 47 -14.126 3.867 7.514 1.00 0.21 O ATOM 715 CB GLU A 47 -11.841 4.827 9.380 1.00 0.22 C ATOM 716 CG GLU A 47 -11.155 4.351 10.672 1.00 0.23 C ATOM 717 CD GLU A 47 -9.774 3.750 10.402 1.00 1.34 C ATOM 718 OE1 GLU A 47 -9.162 4.119 9.419 1.00 2.16 O ATOM 719 OE2 GLU A 47 -9.343 2.941 11.209 1.00 2.05 O ATOM 0 H GLU A 47 -10.001 4.515 7.633 1.00 0.15 H new ATOM 0 HA GLU A 47 -12.075 2.764 8.769 1.00 0.18 H new ATOM 0 HB2 GLU A 47 -11.318 5.701 8.993 1.00 0.22 H new ATOM 0 HB3 GLU A 47 -12.861 5.140 9.605 1.00 0.22 H new ATOM 0 HG2 GLU A 47 -11.056 5.191 11.360 1.00 0.23 H new ATOM 0 HG3 GLU A 47 -11.783 3.608 11.163 1.00 0.23 H new ATOM 726 N LYS A 48 -12.582 4.601 6.132 1.00 0.17 N ATOM 727 CA LYS A 48 -13.623 4.944 5.126 1.00 0.19 C ATOM 728 C LYS A 48 -14.068 3.661 4.452 1.00 0.18 C ATOM 729 O LYS A 48 -15.238 3.447 4.208 1.00 0.21 O ATOM 730 CB LYS A 48 -13.083 5.910 4.075 1.00 0.20 C ATOM 731 CG LYS A 48 -14.256 6.345 3.197 1.00 0.30 C ATOM 732 CD LYS A 48 -13.790 7.329 2.125 1.00 0.82 C ATOM 733 CE LYS A 48 -15.015 8.022 1.519 1.00 1.03 C ATOM 734 NZ LYS A 48 -14.574 9.102 0.595 1.00 1.78 N ATOM 0 H LYS A 48 -11.620 4.804 5.860 1.00 0.17 H new ATOM 0 HA LYS A 48 -14.458 5.432 5.628 1.00 0.19 H new ATOM 0 HB2 LYS A 48 -12.621 6.775 4.552 1.00 0.20 H new ATOM 0 HB3 LYS A 48 -12.313 5.428 3.473 1.00 0.20 H new ATOM 0 HG2 LYS A 48 -14.707 5.472 2.725 1.00 0.30 H new ATOM 0 HG3 LYS A 48 -15.026 6.808 3.813 1.00 0.30 H new ATOM 0 HD2 LYS A 48 -13.116 8.067 2.559 1.00 0.82 H new ATOM 0 HD3 LYS A 48 -13.232 6.805 1.349 1.00 0.82 H new ATOM 0 HE2 LYS A 48 -15.626 7.297 0.981 1.00 1.03 H new ATOM 0 HE3 LYS A 48 -15.638 8.439 2.311 1.00 1.03 H new ATOM 0 HZ1 LYS A 48 -15.407 9.570 0.185 1.00 1.78 H new ATOM 0 HZ2 LYS A 48 -14.009 9.799 1.120 1.00 1.78 H new ATOM 0 HZ3 LYS A 48 -13.997 8.693 -0.168 1.00 1.78 H new ATOM 748 N TYR A 49 -13.133 2.789 4.179 1.00 0.16 N ATOM 749 CA TYR A 49 -13.471 1.477 3.554 1.00 0.17 C ATOM 750 C TYR A 49 -12.998 0.395 4.515 1.00 0.16 C ATOM 751 O TYR A 49 -12.076 -0.346 4.243 1.00 0.16 O ATOM 752 CB TYR A 49 -12.750 1.328 2.206 1.00 0.17 C ATOM 753 CG TYR A 49 -13.236 2.388 1.240 1.00 0.17 C ATOM 754 CD1 TYR A 49 -14.512 2.271 0.652 1.00 0.22 C ATOM 755 CD2 TYR A 49 -12.419 3.492 0.929 1.00 0.19 C ATOM 756 CE1 TYR A 49 -14.968 3.257 -0.244 1.00 0.25 C ATOM 757 CE2 TYR A 49 -12.876 4.477 0.032 1.00 0.20 C ATOM 758 CZ TYR A 49 -14.150 4.360 -0.554 1.00 0.21 C ATOM 759 OH TYR A 49 -14.596 5.325 -1.434 1.00 0.25 O ATOM 0 H TYR A 49 -12.140 2.932 4.364 1.00 0.16 H new ATOM 0 HA TYR A 49 -14.543 1.401 3.370 1.00 0.17 H new ATOM 0 HB2 TYR A 49 -11.673 1.420 2.348 1.00 0.17 H new ATOM 0 HB3 TYR A 49 -12.934 0.336 1.793 1.00 0.17 H new ATOM 0 HD1 TYR A 49 -15.140 1.425 0.889 1.00 0.22 H new ATOM 0 HD2 TYR A 49 -11.441 3.583 1.379 1.00 0.19 H new ATOM 0 HE1 TYR A 49 -15.946 3.167 -0.694 1.00 0.25 H new ATOM 0 HE2 TYR A 49 -12.248 5.323 -0.206 1.00 0.20 H new ATOM 0 HH TYR A 49 -14.199 6.190 -1.200 1.00 0.25 H new ATOM 769 N SER A 50 -13.641 0.307 5.648 1.00 0.17 N ATOM 770 CA SER A 50 -13.252 -0.706 6.657 1.00 0.18 C ATOM 771 C SER A 50 -13.478 -2.092 6.063 1.00 0.19 C ATOM 772 O SER A 50 -13.070 -3.095 6.615 1.00 0.21 O ATOM 773 CB SER A 50 -14.110 -0.522 7.908 1.00 0.20 C ATOM 774 OG SER A 50 -15.414 -1.035 7.665 1.00 0.22 O ATOM 0 H SER A 50 -14.426 0.901 5.915 1.00 0.17 H new ATOM 0 HA SER A 50 -12.203 -0.593 6.929 1.00 0.18 H new ATOM 0 HB2 SER A 50 -13.656 -1.039 8.753 1.00 0.20 H new ATOM 0 HB3 SER A 50 -14.166 0.534 8.172 1.00 0.20 H new ATOM 0 HG SER A 50 -15.966 -0.920 8.467 1.00 0.22 H new ATOM 780 N ASN A 51 -14.114 -2.150 4.923 1.00 0.20 N ATOM 781 CA ASN A 51 -14.361 -3.463 4.267 1.00 0.23 C ATOM 782 C ASN A 51 -13.190 -3.766 3.338 1.00 0.19 C ATOM 783 O ASN A 51 -13.195 -4.732 2.600 1.00 0.22 O ATOM 784 CB ASN A 51 -15.651 -3.387 3.449 1.00 0.32 C ATOM 785 CG ASN A 51 -16.058 -4.791 3.001 1.00 0.54 C ATOM 786 OD1 ASN A 51 -16.401 -5.626 3.815 1.00 1.13 O ATOM 787 ND2 ASN A 51 -16.036 -5.089 1.731 1.00 0.27 N ATOM 0 H ASN A 51 -14.474 -1.340 4.418 1.00 0.20 H new ATOM 0 HA ASN A 51 -14.457 -4.247 5.019 1.00 0.23 H new ATOM 0 HB2 ASN A 51 -16.446 -2.940 4.046 1.00 0.32 H new ATOM 0 HB3 ASN A 51 -15.505 -2.745 2.580 1.00 0.32 H new ATOM 0 HD21 ASN A 51 -16.307 -6.022 1.421 1.00 0.27 H new ATOM 0 HD22 ASN A 51 -15.748 -4.389 1.048 1.00 0.27 H new ATOM 794 N VAL A 52 -12.172 -2.947 3.397 1.00 0.21 N ATOM 795 CA VAL A 52 -10.957 -3.155 2.561 1.00 0.17 C ATOM 796 C VAL A 52 -9.758 -3.135 3.498 1.00 0.13 C ATOM 797 O VAL A 52 -9.751 -2.414 4.476 1.00 0.14 O ATOM 798 CB VAL A 52 -10.840 -2.030 1.521 1.00 0.19 C ATOM 799 CG1 VAL A 52 -9.450 -2.089 0.848 1.00 0.19 C ATOM 800 CG2 VAL A 52 -11.966 -2.180 0.464 1.00 0.24 C ATOM 0 H VAL A 52 -12.133 -2.127 4.002 1.00 0.21 H new ATOM 0 HA VAL A 52 -11.009 -4.103 2.025 1.00 0.17 H new ATOM 0 HB VAL A 52 -10.949 -1.063 2.012 1.00 0.19 H new ATOM 0 HG11 VAL A 52 -9.369 -1.290 0.111 1.00 0.19 H new ATOM 0 HG12 VAL A 52 -8.674 -1.966 1.604 1.00 0.19 H new ATOM 0 HG13 VAL A 52 -9.325 -3.053 0.354 1.00 0.19 H new ATOM 0 HG21 VAL A 52 -11.882 -1.381 -0.273 1.00 0.24 H new ATOM 0 HG22 VAL A 52 -11.871 -3.145 -0.034 1.00 0.24 H new ATOM 0 HG23 VAL A 52 -12.937 -2.119 0.956 1.00 0.24 H new ATOM 810 N ILE A 53 -8.760 -3.940 3.246 1.00 0.11 N ATOM 811 CA ILE A 53 -7.587 -3.973 4.176 1.00 0.09 C ATOM 812 C ILE A 53 -6.443 -3.134 3.584 1.00 0.09 C ATOM 813 O ILE A 53 -6.001 -3.363 2.475 1.00 0.12 O ATOM 814 CB ILE A 53 -7.130 -5.438 4.346 1.00 0.11 C ATOM 815 CG1 ILE A 53 -8.353 -6.360 4.619 1.00 0.13 C ATOM 816 CG2 ILE A 53 -6.113 -5.562 5.518 1.00 0.13 C ATOM 817 CD1 ILE A 53 -9.128 -5.972 5.909 1.00 0.15 C ATOM 0 H ILE A 53 -8.703 -4.571 2.446 1.00 0.11 H new ATOM 0 HA ILE A 53 -7.865 -3.561 5.146 1.00 0.09 H new ATOM 0 HB ILE A 53 -6.645 -5.751 3.421 1.00 0.11 H new ATOM 0 HG12 ILE A 53 -9.031 -6.317 3.767 1.00 0.13 H new ATOM 0 HG13 ILE A 53 -8.012 -7.392 4.703 1.00 0.13 H new ATOM 0 HG21 ILE A 53 -5.803 -6.602 5.622 1.00 0.13 H new ATOM 0 HG22 ILE A 53 -5.241 -4.942 5.310 1.00 0.13 H new ATOM 0 HG23 ILE A 53 -6.582 -5.229 6.444 1.00 0.13 H new ATOM 0 HD11 ILE A 53 -9.970 -6.651 6.046 1.00 0.15 H new ATOM 0 HD12 ILE A 53 -8.462 -6.042 6.769 1.00 0.15 H new ATOM 0 HD13 ILE A 53 -9.497 -4.950 5.818 1.00 0.15 H new ATOM 829 N PHE A 54 -5.968 -2.155 4.323 1.00 0.08 N ATOM 830 CA PHE A 54 -4.854 -1.280 3.822 1.00 0.09 C ATOM 831 C PHE A 54 -3.530 -1.682 4.490 1.00 0.09 C ATOM 832 O PHE A 54 -3.428 -1.721 5.699 1.00 0.12 O ATOM 833 CB PHE A 54 -5.145 0.181 4.196 1.00 0.10 C ATOM 834 CG PHE A 54 -6.341 0.700 3.431 1.00 0.09 C ATOM 835 CD1 PHE A 54 -7.639 0.286 3.783 1.00 0.09 C ATOM 836 CD2 PHE A 54 -6.158 1.615 2.376 1.00 0.10 C ATOM 837 CE1 PHE A 54 -8.752 0.785 3.076 1.00 0.10 C ATOM 838 CE2 PHE A 54 -7.268 2.111 1.671 1.00 0.11 C ATOM 839 CZ PHE A 54 -8.566 1.696 2.020 1.00 0.10 C ATOM 0 H PHE A 54 -6.306 -1.923 5.257 1.00 0.08 H new ATOM 0 HA PHE A 54 -4.780 -1.395 2.741 1.00 0.09 H new ATOM 0 HB2 PHE A 54 -5.331 0.257 5.267 1.00 0.10 H new ATOM 0 HB3 PHE A 54 -4.273 0.798 3.979 1.00 0.10 H new ATOM 0 HD1 PHE A 54 -7.782 -0.413 4.594 1.00 0.09 H new ATOM 0 HD2 PHE A 54 -5.162 1.936 2.108 1.00 0.10 H new ATOM 0 HE1 PHE A 54 -9.749 0.468 3.345 1.00 0.10 H new ATOM 0 HE2 PHE A 54 -7.124 2.811 0.861 1.00 0.11 H new ATOM 0 HZ PHE A 54 -9.419 2.076 1.478 1.00 0.10 H new ATOM 849 N LEU A 55 -2.504 -1.953 3.712 1.00 0.09 N ATOM 850 CA LEU A 55 -1.164 -2.317 4.296 1.00 0.11 C ATOM 851 C LEU A 55 -0.167 -1.192 4.056 1.00 0.10 C ATOM 852 O LEU A 55 -0.134 -0.590 3.003 1.00 0.10 O ATOM 853 CB LEU A 55 -0.574 -3.581 3.642 1.00 0.12 C ATOM 854 CG LEU A 55 -1.269 -4.866 4.111 1.00 0.15 C ATOM 855 CD1 LEU A 55 -2.791 -4.740 3.996 1.00 0.20 C ATOM 856 CD2 LEU A 55 -0.750 -6.064 3.262 1.00 0.22 C ATOM 0 H LEU A 55 -2.536 -1.938 2.693 1.00 0.09 H new ATOM 0 HA LEU A 55 -1.327 -2.493 5.359 1.00 0.11 H new ATOM 0 HB2 LEU A 55 -0.661 -3.500 2.559 1.00 0.12 H new ATOM 0 HB3 LEU A 55 0.490 -3.642 3.873 1.00 0.12 H new ATOM 0 HG LEU A 55 -1.034 -5.037 5.161 1.00 0.15 H new ATOM 0 HD11 LEU A 55 -3.259 -5.664 4.335 1.00 0.20 H new ATOM 0 HD12 LEU A 55 -3.135 -3.911 4.614 1.00 0.20 H new ATOM 0 HD13 LEU A 55 -3.063 -4.555 2.957 1.00 0.20 H new ATOM 0 HD21 LEU A 55 -1.239 -6.981 3.590 1.00 0.22 H new ATOM 0 HD22 LEU A 55 -0.975 -5.889 2.210 1.00 0.22 H new ATOM 0 HD23 LEU A 55 0.328 -6.162 3.392 1.00 0.22 H new ATOM 868 N GLU A 56 0.690 -0.956 5.010 1.00 0.12 N ATOM 869 CA GLU A 56 1.750 0.078 4.850 1.00 0.13 C ATOM 870 C GLU A 56 3.085 -0.656 4.788 1.00 0.13 C ATOM 871 O GLU A 56 3.364 -1.503 5.612 1.00 0.14 O ATOM 872 CB GLU A 56 1.740 1.026 6.046 1.00 0.15 C ATOM 873 CG GLU A 56 2.694 2.188 5.773 1.00 0.17 C ATOM 874 CD GLU A 56 2.819 3.040 7.034 1.00 0.20 C ATOM 875 OE1 GLU A 56 1.803 3.523 7.497 1.00 1.13 O ATOM 876 OE2 GLU A 56 3.928 3.187 7.520 1.00 1.05 O ATOM 0 H GLU A 56 0.701 -1.443 5.906 1.00 0.12 H new ATOM 0 HA GLU A 56 1.583 0.666 3.948 1.00 0.13 H new ATOM 0 HB2 GLU A 56 0.731 1.401 6.220 1.00 0.15 H new ATOM 0 HB3 GLU A 56 2.043 0.495 6.949 1.00 0.15 H new ATOM 0 HG2 GLU A 56 3.672 1.809 5.477 1.00 0.17 H new ATOM 0 HG3 GLU A 56 2.322 2.793 4.946 1.00 0.17 H new ATOM 883 N VAL A 57 3.901 -0.363 3.807 1.00 0.12 N ATOM 884 CA VAL A 57 5.218 -1.072 3.675 1.00 0.12 C ATOM 885 C VAL A 57 6.358 -0.054 3.584 1.00 0.11 C ATOM 886 O VAL A 57 6.284 0.929 2.874 1.00 0.13 O ATOM 887 CB VAL A 57 5.203 -1.933 2.403 1.00 0.12 C ATOM 888 CG1 VAL A 57 6.539 -2.716 2.247 1.00 0.15 C ATOM 889 CG2 VAL A 57 4.032 -2.918 2.485 1.00 0.14 C ATOM 0 H VAL A 57 3.715 0.337 3.089 1.00 0.12 H new ATOM 0 HA VAL A 57 5.374 -1.703 4.550 1.00 0.12 H new ATOM 0 HB VAL A 57 5.088 -1.283 1.536 1.00 0.12 H new ATOM 0 HG11 VAL A 57 6.504 -3.318 1.339 1.00 0.15 H new ATOM 0 HG12 VAL A 57 7.368 -2.012 2.183 1.00 0.15 H new ATOM 0 HG13 VAL A 57 6.682 -3.367 3.109 1.00 0.15 H new ATOM 0 HG21 VAL A 57 4.012 -3.535 1.586 1.00 0.14 H new ATOM 0 HG22 VAL A 57 4.154 -3.556 3.360 1.00 0.14 H new ATOM 0 HG23 VAL A 57 3.096 -2.365 2.567 1.00 0.14 H new ATOM 899 N ASP A 58 7.422 -0.313 4.294 1.00 0.10 N ATOM 900 CA ASP A 58 8.609 0.587 4.276 1.00 0.09 C ATOM 901 C ASP A 58 9.643 0.026 3.305 1.00 0.09 C ATOM 902 O ASP A 58 10.148 -1.061 3.490 1.00 0.09 O ATOM 903 CB ASP A 58 9.216 0.605 5.670 1.00 0.10 C ATOM 904 CG ASP A 58 10.334 1.645 5.728 1.00 0.11 C ATOM 905 OD1 ASP A 58 10.460 2.404 4.781 1.00 1.05 O ATOM 906 OD2 ASP A 58 11.044 1.665 6.719 1.00 1.02 O ATOM 0 H ASP A 58 7.520 -1.129 4.899 1.00 0.10 H new ATOM 0 HA ASP A 58 8.316 1.591 3.970 1.00 0.09 H new ATOM 0 HB2 ASP A 58 8.449 0.839 6.409 1.00 0.10 H new ATOM 0 HB3 ASP A 58 9.609 -0.381 5.919 1.00 0.10 H new ATOM 911 N VAL A 59 9.994 0.748 2.288 1.00 0.09 N ATOM 912 CA VAL A 59 11.012 0.207 1.353 1.00 0.10 C ATOM 913 C VAL A 59 12.353 0.154 2.070 1.00 0.11 C ATOM 914 O VAL A 59 13.275 -0.500 1.631 1.00 0.12 O ATOM 915 CB VAL A 59 11.117 1.111 0.127 1.00 0.12 C ATOM 916 CG1 VAL A 59 9.759 1.142 -0.586 1.00 0.14 C ATOM 917 CG2 VAL A 59 11.524 2.535 0.557 1.00 0.16 C ATOM 0 H VAL A 59 9.629 1.674 2.063 1.00 0.09 H new ATOM 0 HA VAL A 59 10.725 -0.794 1.029 1.00 0.10 H new ATOM 0 HB VAL A 59 11.877 0.724 -0.552 1.00 0.12 H new ATOM 0 HG11 VAL A 59 9.823 1.785 -1.464 1.00 0.14 H new ATOM 0 HG12 VAL A 59 9.487 0.133 -0.895 1.00 0.14 H new ATOM 0 HG13 VAL A 59 9.000 1.530 0.093 1.00 0.14 H new ATOM 0 HG21 VAL A 59 11.597 3.174 -0.323 1.00 0.16 H new ATOM 0 HG22 VAL A 59 10.774 2.938 1.237 1.00 0.16 H new ATOM 0 HG23 VAL A 59 12.490 2.501 1.061 1.00 0.16 H new ATOM 927 N ASP A 60 12.476 0.857 3.169 1.00 0.10 N ATOM 928 CA ASP A 60 13.770 0.857 3.915 1.00 0.12 C ATOM 929 C ASP A 60 13.771 -0.197 5.036 1.00 0.13 C ATOM 930 O ASP A 60 14.756 -0.879 5.236 1.00 0.15 O ATOM 931 CB ASP A 60 13.987 2.253 4.503 1.00 0.14 C ATOM 932 CG ASP A 60 14.528 3.189 3.416 1.00 0.16 C ATOM 933 OD1 ASP A 60 14.250 2.938 2.255 1.00 1.08 O ATOM 934 OD2 ASP A 60 15.224 4.128 3.762 1.00 1.07 O ATOM 0 H ASP A 60 11.738 1.429 3.580 1.00 0.10 H new ATOM 0 HA ASP A 60 14.579 0.603 3.230 1.00 0.12 H new ATOM 0 HB2 ASP A 60 13.049 2.642 4.899 1.00 0.14 H new ATOM 0 HB3 ASP A 60 14.688 2.203 5.336 1.00 0.14 H new ATOM 939 N ASP A 61 12.688 -0.356 5.760 1.00 0.13 N ATOM 940 CA ASP A 61 12.664 -1.386 6.857 1.00 0.15 C ATOM 941 C ASP A 61 12.011 -2.660 6.325 1.00 0.14 C ATOM 942 O ASP A 61 12.155 -3.728 6.887 1.00 0.19 O ATOM 943 CB ASP A 61 11.870 -0.863 8.060 1.00 0.16 C ATOM 944 CG ASP A 61 12.550 0.390 8.614 1.00 0.19 C ATOM 945 OD1 ASP A 61 13.692 0.629 8.254 1.00 1.07 O ATOM 946 OD2 ASP A 61 11.918 1.089 9.388 1.00 1.01 O ATOM 0 H ASP A 61 11.825 0.176 5.643 1.00 0.13 H new ATOM 0 HA ASP A 61 13.684 -1.596 7.178 1.00 0.15 H new ATOM 0 HB2 ASP A 61 10.847 -0.633 7.762 1.00 0.16 H new ATOM 0 HB3 ASP A 61 11.812 -1.630 8.832 1.00 0.16 H new ATOM 951 N ALA A 62 11.302 -2.550 5.231 1.00 0.11 N ATOM 952 CA ALA A 62 10.636 -3.737 4.612 1.00 0.12 C ATOM 953 C ALA A 62 11.138 -3.841 3.170 1.00 0.11 C ATOM 954 O ALA A 62 10.405 -4.145 2.249 1.00 0.12 O ATOM 955 CB ALA A 62 9.102 -3.568 4.660 1.00 0.14 C ATOM 0 H ALA A 62 11.154 -1.673 4.732 1.00 0.11 H new ATOM 0 HA ALA A 62 10.877 -4.651 5.156 1.00 0.12 H new ATOM 0 HB1 ALA A 62 8.626 -4.437 4.207 1.00 0.14 H new ATOM 0 HB2 ALA A 62 8.778 -3.476 5.697 1.00 0.14 H new ATOM 0 HB3 ALA A 62 8.817 -2.671 4.110 1.00 0.14 H new ATOM 961 N GLN A 63 12.398 -3.572 2.982 1.00 0.11 N ATOM 962 CA GLN A 63 12.991 -3.622 1.621 1.00 0.12 C ATOM 963 C GLN A 63 12.840 -5.032 1.049 1.00 0.12 C ATOM 964 O GLN A 63 12.861 -5.222 -0.147 1.00 0.14 O ATOM 965 CB GLN A 63 14.473 -3.247 1.708 1.00 0.13 C ATOM 966 CG GLN A 63 15.243 -4.346 2.442 1.00 0.15 C ATOM 967 CD GLN A 63 16.620 -3.818 2.846 1.00 0.77 C ATOM 968 OE1 GLN A 63 17.032 -2.763 2.407 1.00 1.47 O ATOM 969 NE2 GLN A 63 17.354 -4.512 3.672 1.00 1.43 N ATOM 0 H GLN A 63 13.050 -3.316 3.724 1.00 0.11 H new ATOM 0 HA GLN A 63 12.477 -2.918 0.966 1.00 0.12 H new ATOM 0 HB2 GLN A 63 14.882 -3.110 0.707 1.00 0.13 H new ATOM 0 HB3 GLN A 63 14.587 -2.298 2.232 1.00 0.13 H new ATOM 0 HG2 GLN A 63 14.690 -4.665 3.326 1.00 0.15 H new ATOM 0 HG3 GLN A 63 15.351 -5.221 1.800 1.00 0.15 H new ATOM 0 HE21 GLN A 63 17.008 -5.398 4.041 1.00 1.43 H new ATOM 0 HE22 GLN A 63 18.274 -4.169 3.949 1.00 1.43 H new ATOM 978 N ASP A 64 12.671 -6.025 1.879 1.00 0.13 N ATOM 979 CA ASP A 64 12.502 -7.396 1.336 1.00 0.13 C ATOM 980 C ASP A 64 11.194 -7.451 0.549 1.00 0.15 C ATOM 981 O ASP A 64 11.104 -8.103 -0.472 1.00 0.16 O ATOM 982 CB ASP A 64 12.494 -8.431 2.471 1.00 0.17 C ATOM 983 CG ASP A 64 11.515 -8.021 3.567 1.00 0.21 C ATOM 984 OD1 ASP A 64 10.336 -7.966 3.284 1.00 1.05 O ATOM 985 OD2 ASP A 64 11.962 -7.796 4.681 1.00 1.02 O ATOM 0 H ASP A 64 12.643 -5.946 2.896 1.00 0.13 H new ATOM 0 HA ASP A 64 13.337 -7.635 0.678 1.00 0.13 H new ATOM 0 HB2 ASP A 64 12.217 -9.409 2.076 1.00 0.17 H new ATOM 0 HB3 ASP A 64 13.496 -8.528 2.889 1.00 0.17 H new ATOM 990 N VAL A 65 10.180 -6.755 0.998 1.00 0.17 N ATOM 991 CA VAL A 65 8.892 -6.766 0.248 1.00 0.22 C ATOM 992 C VAL A 65 9.053 -5.961 -1.043 1.00 0.22 C ATOM 993 O VAL A 65 8.602 -6.350 -2.102 1.00 0.26 O ATOM 994 CB VAL A 65 7.787 -6.060 1.064 1.00 0.26 C ATOM 995 CG1 VAL A 65 6.407 -6.335 0.428 1.00 0.35 C ATOM 996 CG2 VAL A 65 7.802 -6.530 2.519 1.00 0.32 C ATOM 0 H VAL A 65 10.189 -6.185 1.844 1.00 0.17 H new ATOM 0 HA VAL A 65 8.626 -7.805 0.051 1.00 0.22 H new ATOM 0 HB VAL A 65 7.979 -4.987 1.051 1.00 0.26 H new ATOM 0 HG11 VAL A 65 5.632 -5.834 1.009 1.00 0.35 H new ATOM 0 HG12 VAL A 65 6.396 -5.957 -0.594 1.00 0.35 H new ATOM 0 HG13 VAL A 65 6.217 -7.408 0.420 1.00 0.35 H new ATOM 0 HG21 VAL A 65 7.015 -6.019 3.074 1.00 0.32 H new ATOM 0 HG22 VAL A 65 7.632 -7.606 2.556 1.00 0.32 H new ATOM 0 HG23 VAL A 65 8.769 -6.300 2.966 1.00 0.32 H new ATOM 1006 N ALA A 66 9.660 -4.811 -0.934 1.00 0.19 N ATOM 1007 CA ALA A 66 9.826 -3.924 -2.115 1.00 0.22 C ATOM 1008 C ALA A 66 10.826 -4.523 -3.106 1.00 0.23 C ATOM 1009 O ALA A 66 10.645 -4.450 -4.305 1.00 0.26 O ATOM 1010 CB ALA A 66 10.310 -2.544 -1.633 1.00 0.25 C ATOM 0 H ALA A 66 10.052 -4.446 -0.066 1.00 0.19 H new ATOM 0 HA ALA A 66 8.870 -3.821 -2.628 1.00 0.22 H new ATOM 0 HB1 ALA A 66 10.436 -1.883 -2.490 1.00 0.25 H new ATOM 0 HB2 ALA A 66 9.574 -2.118 -0.951 1.00 0.25 H new ATOM 0 HB3 ALA A 66 11.263 -2.653 -1.116 1.00 0.25 H new ATOM 1016 N SER A 67 11.888 -5.093 -2.619 1.00 0.21 N ATOM 1017 CA SER A 67 12.898 -5.675 -3.541 1.00 0.23 C ATOM 1018 C SER A 67 12.248 -6.772 -4.383 1.00 0.23 C ATOM 1019 O SER A 67 12.554 -6.937 -5.546 1.00 0.24 O ATOM 1020 CB SER A 67 14.047 -6.266 -2.723 1.00 0.23 C ATOM 1021 OG SER A 67 13.541 -7.285 -1.871 1.00 0.22 O ATOM 0 H SER A 67 12.101 -5.181 -1.625 1.00 0.21 H new ATOM 0 HA SER A 67 13.284 -4.897 -4.200 1.00 0.23 H new ATOM 0 HB2 SER A 67 14.808 -6.676 -3.387 1.00 0.23 H new ATOM 0 HB3 SER A 67 14.526 -5.486 -2.131 1.00 0.23 H new ATOM 0 HG SER A 67 13.035 -6.877 -1.138 1.00 0.22 H new ATOM 1027 N GLU A 68 11.342 -7.515 -3.811 1.00 0.23 N ATOM 1028 CA GLU A 68 10.669 -8.591 -4.588 1.00 0.25 C ATOM 1029 C GLU A 68 9.878 -7.966 -5.741 1.00 0.22 C ATOM 1030 O GLU A 68 9.807 -8.506 -6.827 1.00 0.24 O ATOM 1031 CB GLU A 68 9.694 -9.358 -3.685 1.00 0.29 C ATOM 1032 CG GLU A 68 9.190 -10.620 -4.417 1.00 0.32 C ATOM 1033 CD GLU A 68 7.782 -10.991 -3.940 1.00 1.27 C ATOM 1034 OE1 GLU A 68 6.963 -10.094 -3.825 1.00 1.96 O ATOM 1035 OE2 GLU A 68 7.544 -12.165 -3.713 1.00 2.06 O ATOM 0 H GLU A 68 11.039 -7.424 -2.841 1.00 0.23 H new ATOM 0 HA GLU A 68 11.426 -9.274 -4.975 1.00 0.25 H new ATOM 0 HB2 GLU A 68 10.189 -9.638 -2.755 1.00 0.29 H new ATOM 0 HB3 GLU A 68 8.852 -8.720 -3.418 1.00 0.29 H new ATOM 0 HG2 GLU A 68 9.181 -10.444 -5.493 1.00 0.32 H new ATOM 0 HG3 GLU A 68 9.873 -11.450 -4.235 1.00 0.32 H new ATOM 1042 N ALA A 69 9.248 -6.846 -5.494 1.00 0.20 N ATOM 1043 CA ALA A 69 8.421 -6.193 -6.552 1.00 0.20 C ATOM 1044 C ALA A 69 9.272 -5.284 -7.442 1.00 0.19 C ATOM 1045 O ALA A 69 8.756 -4.638 -8.332 1.00 0.20 O ATOM 1046 CB ALA A 69 7.324 -5.359 -5.887 1.00 0.23 C ATOM 0 H ALA A 69 9.271 -6.354 -4.601 1.00 0.20 H new ATOM 0 HA ALA A 69 7.984 -6.973 -7.176 1.00 0.20 H new ATOM 0 HB1 ALA A 69 6.716 -4.879 -6.654 1.00 0.23 H new ATOM 0 HB2 ALA A 69 6.694 -6.006 -5.277 1.00 0.23 H new ATOM 0 HB3 ALA A 69 7.779 -4.596 -5.255 1.00 0.23 H new ATOM 1052 N GLU A 70 10.556 -5.210 -7.214 1.00 0.18 N ATOM 1053 CA GLU A 70 11.410 -4.324 -8.064 1.00 0.18 C ATOM 1054 C GLU A 70 10.843 -2.907 -8.058 1.00 0.17 C ATOM 1055 O GLU A 70 10.656 -2.314 -9.101 1.00 0.18 O ATOM 1056 CB GLU A 70 11.437 -4.812 -9.526 1.00 0.22 C ATOM 1057 CG GLU A 70 12.131 -6.195 -9.697 1.00 0.24 C ATOM 1058 CD GLU A 70 12.555 -6.805 -8.352 1.00 1.24 C ATOM 1059 OE1 GLU A 70 11.724 -7.439 -7.722 1.00 2.02 O ATOM 1060 OE2 GLU A 70 13.704 -6.628 -7.982 1.00 2.02 O ATOM 0 H GLU A 70 11.050 -5.720 -6.482 1.00 0.18 H new ATOM 0 HA GLU A 70 12.420 -4.345 -7.653 1.00 0.18 H new ATOM 0 HB2 GLU A 70 10.415 -4.877 -9.900 1.00 0.22 H new ATOM 0 HB3 GLU A 70 11.955 -4.074 -10.139 1.00 0.22 H new ATOM 0 HG2 GLU A 70 11.452 -6.879 -10.206 1.00 0.24 H new ATOM 0 HG3 GLU A 70 13.008 -6.083 -10.335 1.00 0.24 H new ATOM 1067 N VAL A 71 10.558 -2.343 -6.919 1.00 0.15 N ATOM 1068 CA VAL A 71 9.988 -0.970 -6.945 1.00 0.14 C ATOM 1069 C VAL A 71 11.048 -0.010 -7.473 1.00 0.14 C ATOM 1070 O VAL A 71 12.198 -0.045 -7.075 1.00 0.16 O ATOM 1071 CB VAL A 71 9.548 -0.542 -5.544 1.00 0.13 C ATOM 1072 CG1 VAL A 71 8.840 0.815 -5.658 1.00 0.14 C ATOM 1073 CG2 VAL A 71 8.590 -1.606 -4.952 1.00 0.15 C ATOM 0 H VAL A 71 10.690 -2.758 -5.997 1.00 0.15 H new ATOM 0 HA VAL A 71 9.113 -0.955 -7.595 1.00 0.14 H new ATOM 0 HB VAL A 71 10.410 -0.452 -4.882 1.00 0.13 H new ATOM 0 HG11 VAL A 71 8.517 1.141 -4.669 1.00 0.14 H new ATOM 0 HG12 VAL A 71 9.528 1.550 -6.076 1.00 0.14 H new ATOM 0 HG13 VAL A 71 7.972 0.719 -6.310 1.00 0.14 H new ATOM 0 HG21 VAL A 71 8.278 -1.299 -3.954 1.00 0.15 H new ATOM 0 HG22 VAL A 71 7.714 -1.703 -5.593 1.00 0.15 H new ATOM 0 HG23 VAL A 71 9.104 -2.565 -4.892 1.00 0.15 H new ATOM 1083 N LYS A 72 10.669 0.820 -8.407 1.00 0.15 N ATOM 1084 CA LYS A 72 11.635 1.767 -9.021 1.00 0.16 C ATOM 1085 C LYS A 72 11.427 3.175 -8.448 1.00 0.15 C ATOM 1086 O LYS A 72 12.256 4.047 -8.614 1.00 0.16 O ATOM 1087 CB LYS A 72 11.363 1.807 -10.526 1.00 0.19 C ATOM 1088 CG LYS A 72 11.518 0.404 -11.139 1.00 0.23 C ATOM 1089 CD LYS A 72 12.990 0.077 -11.393 1.00 0.74 C ATOM 1090 CE LYS A 72 13.068 -1.253 -12.147 1.00 0.88 C ATOM 1091 NZ LYS A 72 14.474 -1.520 -12.558 1.00 1.60 N ATOM 0 H LYS A 72 9.719 0.880 -8.773 1.00 0.15 H new ATOM 0 HA LYS A 72 12.655 1.443 -8.813 1.00 0.16 H new ATOM 0 HB2 LYS A 72 10.356 2.181 -10.710 1.00 0.19 H new ATOM 0 HB3 LYS A 72 12.053 2.499 -11.008 1.00 0.19 H new ATOM 0 HG2 LYS A 72 11.087 -0.339 -10.468 1.00 0.23 H new ATOM 0 HG3 LYS A 72 10.963 0.349 -12.075 1.00 0.23 H new ATOM 0 HD2 LYS A 72 13.460 0.870 -11.975 1.00 0.74 H new ATOM 0 HD3 LYS A 72 13.532 0.010 -10.449 1.00 0.74 H new ATOM 0 HE2 LYS A 72 12.705 -2.062 -11.513 1.00 0.88 H new ATOM 0 HE3 LYS A 72 12.423 -1.222 -13.025 1.00 0.88 H new ATOM 0 HZ1 LYS A 72 14.520 -2.424 -13.069 1.00 1.60 H new ATOM 0 HZ2 LYS A 72 14.806 -0.754 -13.178 1.00 1.60 H new ATOM 0 HZ3 LYS A 72 15.079 -1.568 -11.714 1.00 1.60 H new ATOM 1105 N ALA A 73 10.320 3.414 -7.793 1.00 0.13 N ATOM 1106 CA ALA A 73 10.073 4.779 -7.243 1.00 0.13 C ATOM 1107 C ALA A 73 8.990 4.737 -6.159 1.00 0.11 C ATOM 1108 O ALA A 73 8.149 3.867 -6.140 1.00 0.12 O ATOM 1109 CB ALA A 73 9.626 5.698 -8.390 1.00 0.14 C ATOM 0 H ALA A 73 9.584 2.730 -7.617 1.00 0.13 H new ATOM 0 HA ALA A 73 10.990 5.158 -6.793 1.00 0.13 H new ATOM 0 HB1 ALA A 73 9.442 6.700 -8.003 1.00 0.14 H new ATOM 0 HB2 ALA A 73 10.408 5.740 -9.148 1.00 0.14 H new ATOM 0 HB3 ALA A 73 8.711 5.307 -8.834 1.00 0.14 H new ATOM 1115 N THR A 74 8.999 5.703 -5.273 1.00 0.11 N ATOM 1116 CA THR A 74 7.973 5.775 -4.185 1.00 0.11 C ATOM 1117 C THR A 74 7.364 7.184 -4.227 1.00 0.12 C ATOM 1118 O THR A 74 8.021 8.107 -4.654 1.00 0.15 O ATOM 1119 CB THR A 74 8.670 5.568 -2.819 1.00 0.12 C ATOM 1120 OG1 THR A 74 9.463 6.704 -2.536 1.00 0.15 O ATOM 1121 CG2 THR A 74 9.568 4.316 -2.823 1.00 0.14 C ATOM 0 H THR A 74 9.685 6.457 -5.258 1.00 0.11 H new ATOM 0 HA THR A 74 7.206 5.012 -4.319 1.00 0.11 H new ATOM 0 HB THR A 74 7.901 5.430 -2.059 1.00 0.12 H new ATOM 0 HG1 THR A 74 9.908 6.585 -1.671 1.00 0.15 H new ATOM 0 HG21 THR A 74 10.040 4.204 -1.847 1.00 0.14 H new ATOM 0 HG22 THR A 74 8.963 3.435 -3.037 1.00 0.14 H new ATOM 0 HG23 THR A 74 10.337 4.422 -3.588 1.00 0.14 H new ATOM 1129 N PRO A 75 6.156 7.387 -3.751 1.00 0.13 N ATOM 1130 CA PRO A 75 5.283 6.306 -3.207 1.00 0.10 C ATOM 1131 C PRO A 75 4.654 5.447 -4.311 1.00 0.09 C ATOM 1132 O PRO A 75 4.234 5.947 -5.336 1.00 0.10 O ATOM 1133 CB PRO A 75 4.217 7.119 -2.450 1.00 0.12 C ATOM 1134 CG PRO A 75 4.240 8.550 -3.009 1.00 0.15 C ATOM 1135 CD PRO A 75 5.579 8.759 -3.731 1.00 0.16 C ATOM 0 HA PRO A 75 5.821 5.586 -2.591 1.00 0.10 H new ATOM 0 HB2 PRO A 75 3.231 6.673 -2.581 1.00 0.12 H new ATOM 0 HB3 PRO A 75 4.426 7.122 -1.380 1.00 0.12 H new ATOM 0 HG2 PRO A 75 3.409 8.703 -3.697 1.00 0.15 H new ATOM 0 HG3 PRO A 75 4.125 9.275 -2.203 1.00 0.15 H new ATOM 0 HD2 PRO A 75 5.439 9.155 -4.737 1.00 0.16 H new ATOM 0 HD3 PRO A 75 6.221 9.461 -3.199 1.00 0.16 H new ATOM 1143 N THR A 76 4.552 4.162 -4.081 1.00 0.09 N ATOM 1144 CA THR A 76 3.915 3.248 -5.084 1.00 0.09 C ATOM 1145 C THR A 76 2.823 2.461 -4.380 1.00 0.10 C ATOM 1146 O THR A 76 3.012 1.943 -3.297 1.00 0.12 O ATOM 1147 CB THR A 76 4.945 2.271 -5.668 1.00 0.10 C ATOM 1148 OG1 THR A 76 6.017 3.009 -6.223 1.00 0.11 O ATOM 1149 CG2 THR A 76 4.309 1.403 -6.774 1.00 0.13 C ATOM 0 H THR A 76 4.885 3.701 -3.234 1.00 0.09 H new ATOM 0 HA THR A 76 3.505 3.840 -5.902 1.00 0.09 H new ATOM 0 HB THR A 76 5.301 1.619 -4.870 1.00 0.10 H new ATOM 0 HG1 THR A 76 6.783 2.982 -5.612 1.00 0.11 H new ATOM 0 HG21 THR A 76 5.057 0.718 -7.174 1.00 0.13 H new ATOM 0 HG22 THR A 76 3.480 0.832 -6.357 1.00 0.13 H new ATOM 0 HG23 THR A 76 3.941 2.045 -7.574 1.00 0.13 H new ATOM 1157 N PHE A 77 1.679 2.380 -4.989 1.00 0.10 N ATOM 1158 CA PHE A 77 0.543 1.632 -4.382 1.00 0.10 C ATOM 1159 C PHE A 77 0.282 0.371 -5.206 1.00 0.10 C ATOM 1160 O PHE A 77 0.170 0.422 -6.417 1.00 0.10 O ATOM 1161 CB PHE A 77 -0.691 2.526 -4.400 1.00 0.13 C ATOM 1162 CG PHE A 77 -0.400 3.773 -3.599 1.00 0.14 C ATOM 1163 CD1 PHE A 77 -0.583 3.782 -2.201 1.00 0.18 C ATOM 1164 CD2 PHE A 77 0.054 4.931 -4.257 1.00 0.14 C ATOM 1165 CE1 PHE A 77 -0.318 4.953 -1.465 1.00 0.20 C ATOM 1166 CE2 PHE A 77 0.323 6.101 -3.521 1.00 0.16 C ATOM 1167 CZ PHE A 77 0.135 6.113 -2.125 1.00 0.19 C ATOM 0 H PHE A 77 1.477 2.805 -5.894 1.00 0.10 H new ATOM 0 HA PHE A 77 0.776 1.349 -3.355 1.00 0.10 H new ATOM 0 HB2 PHE A 77 -0.952 2.788 -5.425 1.00 0.13 H new ATOM 0 HB3 PHE A 77 -1.546 1.998 -3.978 1.00 0.13 H new ATOM 0 HD1 PHE A 77 -0.926 2.892 -1.695 1.00 0.18 H new ATOM 0 HD2 PHE A 77 0.196 4.922 -5.328 1.00 0.14 H new ATOM 0 HE1 PHE A 77 -0.462 4.962 -0.395 1.00 0.20 H new ATOM 0 HE2 PHE A 77 0.673 6.989 -4.027 1.00 0.16 H new ATOM 0 HZ PHE A 77 0.338 7.011 -1.560 1.00 0.19 H new ATOM 1177 N GLN A 78 0.167 -0.761 -4.556 1.00 0.09 N ATOM 1178 CA GLN A 78 -0.099 -2.039 -5.287 1.00 0.09 C ATOM 1179 C GLN A 78 -1.378 -2.646 -4.767 1.00 0.08 C ATOM 1180 O GLN A 78 -1.658 -2.624 -3.585 1.00 0.09 O ATOM 1181 CB GLN A 78 1.047 -3.031 -5.059 1.00 0.09 C ATOM 1182 CG GLN A 78 2.275 -2.544 -5.806 1.00 0.12 C ATOM 1183 CD GLN A 78 3.394 -3.588 -5.763 1.00 0.15 C ATOM 1184 OE1 GLN A 78 3.141 -4.763 -5.589 1.00 0.27 O ATOM 1185 NE2 GLN A 78 4.631 -3.202 -5.933 1.00 0.29 N ATOM 0 H GLN A 78 0.247 -0.855 -3.543 1.00 0.09 H new ATOM 0 HA GLN A 78 -0.183 -1.827 -6.353 1.00 0.09 H new ATOM 0 HB2 GLN A 78 1.264 -3.118 -3.994 1.00 0.09 H new ATOM 0 HB3 GLN A 78 0.762 -4.023 -5.409 1.00 0.09 H new ATOM 0 HG2 GLN A 78 2.013 -2.329 -6.842 1.00 0.12 H new ATOM 0 HG3 GLN A 78 2.626 -1.611 -5.366 1.00 0.12 H new ATOM 0 HE21 GLN A 78 4.842 -2.215 -6.079 1.00 0.29 H new ATOM 0 HE22 GLN A 78 5.386 -3.888 -5.920 1.00 0.29 H new ATOM 1194 N PHE A 79 -2.158 -3.189 -5.651 1.00 0.07 N ATOM 1195 CA PHE A 79 -3.447 -3.812 -5.237 1.00 0.07 C ATOM 1196 C PHE A 79 -3.347 -5.324 -5.322 1.00 0.07 C ATOM 1197 O PHE A 79 -2.908 -5.874 -6.311 1.00 0.08 O ATOM 1198 CB PHE A 79 -4.552 -3.319 -6.161 1.00 0.08 C ATOM 1199 CG PHE A 79 -4.714 -1.839 -5.943 1.00 0.09 C ATOM 1200 CD1 PHE A 79 -3.804 -0.942 -6.531 1.00 0.08 C ATOM 1201 CD2 PHE A 79 -5.758 -1.355 -5.135 1.00 0.12 C ATOM 1202 CE1 PHE A 79 -3.941 0.440 -6.313 1.00 0.09 C ATOM 1203 CE2 PHE A 79 -5.891 0.026 -4.915 1.00 0.14 C ATOM 1204 CZ PHE A 79 -4.986 0.923 -5.501 1.00 0.12 C ATOM 0 H PHE A 79 -1.960 -3.230 -6.651 1.00 0.07 H new ATOM 0 HA PHE A 79 -3.671 -3.534 -4.207 1.00 0.07 H new ATOM 0 HB2 PHE A 79 -4.300 -3.526 -7.201 1.00 0.08 H new ATOM 0 HB3 PHE A 79 -5.486 -3.840 -5.950 1.00 0.08 H new ATOM 0 HD1 PHE A 79 -3.001 -1.315 -7.149 1.00 0.08 H new ATOM 0 HD2 PHE A 79 -6.457 -2.044 -4.684 1.00 0.12 H new ATOM 0 HE1 PHE A 79 -3.246 1.131 -6.767 1.00 0.09 H new ATOM 0 HE2 PHE A 79 -6.692 0.398 -4.293 1.00 0.14 H new ATOM 0 HZ PHE A 79 -5.090 1.984 -5.330 1.00 0.12 H new ATOM 1214 N PHE A 80 -3.776 -5.996 -4.288 1.00 0.08 N ATOM 1215 CA PHE A 80 -3.747 -7.486 -4.269 1.00 0.08 C ATOM 1216 C PHE A 80 -5.127 -8.006 -3.926 1.00 0.09 C ATOM 1217 O PHE A 80 -5.890 -7.367 -3.229 1.00 0.12 O ATOM 1218 CB PHE A 80 -2.757 -7.995 -3.228 1.00 0.09 C ATOM 1219 CG PHE A 80 -1.344 -7.744 -3.681 1.00 0.10 C ATOM 1220 CD1 PHE A 80 -0.711 -6.517 -3.397 1.00 0.11 C ATOM 1221 CD2 PHE A 80 -0.647 -8.756 -4.372 1.00 0.12 C ATOM 1222 CE1 PHE A 80 0.618 -6.306 -3.807 1.00 0.13 C ATOM 1223 CE2 PHE A 80 0.683 -8.542 -4.778 1.00 0.14 C ATOM 1224 CZ PHE A 80 1.315 -7.317 -4.495 1.00 0.15 C ATOM 0 H PHE A 80 -4.151 -5.568 -3.442 1.00 0.08 H new ATOM 0 HA PHE A 80 -3.438 -7.840 -5.253 1.00 0.08 H new ATOM 0 HB2 PHE A 80 -2.934 -7.497 -2.275 1.00 0.09 H new ATOM 0 HB3 PHE A 80 -2.909 -9.062 -3.063 1.00 0.09 H new ATOM 0 HD1 PHE A 80 -1.244 -5.742 -2.867 1.00 0.11 H new ATOM 0 HD2 PHE A 80 -1.134 -9.695 -4.590 1.00 0.12 H new ATOM 0 HE1 PHE A 80 1.105 -5.366 -3.593 1.00 0.13 H new ATOM 0 HE2 PHE A 80 1.218 -9.317 -5.306 1.00 0.14 H new ATOM 0 HZ PHE A 80 2.336 -7.152 -4.806 1.00 0.15 H new ATOM 1234 N LYS A 81 -5.455 -9.169 -4.405 1.00 0.09 N ATOM 1235 CA LYS A 81 -6.789 -9.734 -4.104 1.00 0.12 C ATOM 1236 C LYS A 81 -6.677 -11.256 -4.129 1.00 0.11 C ATOM 1237 O LYS A 81 -6.168 -11.824 -5.062 1.00 0.13 O ATOM 1238 CB LYS A 81 -7.757 -9.245 -5.179 1.00 0.17 C ATOM 1239 CG LYS A 81 -9.190 -9.442 -4.702 1.00 0.26 C ATOM 1240 CD LYS A 81 -10.188 -9.046 -5.812 1.00 0.73 C ATOM 1241 CE LYS A 81 -11.421 -8.386 -5.186 1.00 1.02 C ATOM 1242 NZ LYS A 81 -12.550 -8.418 -6.152 1.00 1.68 N ATOM 0 H LYS A 81 -4.856 -9.750 -4.991 1.00 0.09 H new ATOM 0 HA LYS A 81 -7.151 -9.421 -3.124 1.00 0.12 H new ATOM 0 HB2 LYS A 81 -7.576 -8.192 -5.394 1.00 0.17 H new ATOM 0 HB3 LYS A 81 -7.593 -9.793 -6.107 1.00 0.17 H new ATOM 0 HG2 LYS A 81 -9.346 -10.483 -4.419 1.00 0.26 H new ATOM 0 HG3 LYS A 81 -9.369 -8.840 -3.811 1.00 0.26 H new ATOM 0 HD2 LYS A 81 -9.713 -8.360 -6.514 1.00 0.73 H new ATOM 0 HD3 LYS A 81 -10.484 -9.928 -6.380 1.00 0.73 H new ATOM 0 HE2 LYS A 81 -11.699 -8.907 -4.270 1.00 1.02 H new ATOM 0 HE3 LYS A 81 -11.194 -7.356 -4.911 1.00 1.02 H new ATOM 0 HZ1 LYS A 81 -13.385 -7.970 -5.725 1.00 1.68 H new ATOM 0 HZ2 LYS A 81 -12.283 -7.902 -7.015 1.00 1.68 H new ATOM 0 HZ3 LYS A 81 -12.772 -9.405 -6.393 1.00 1.68 H new ATOM 1256 N LYS A 82 -7.114 -11.919 -3.098 1.00 0.12 N ATOM 1257 CA LYS A 82 -6.997 -13.411 -3.067 1.00 0.13 C ATOM 1258 C LYS A 82 -5.521 -13.777 -3.226 1.00 0.13 C ATOM 1259 O LYS A 82 -5.182 -14.825 -3.740 1.00 0.17 O ATOM 1260 CB LYS A 82 -7.818 -14.053 -4.201 1.00 0.16 C ATOM 1261 CG LYS A 82 -9.299 -13.759 -3.980 1.00 0.20 C ATOM 1262 CD LYS A 82 -10.153 -14.604 -4.924 1.00 0.32 C ATOM 1263 CE LYS A 82 -11.604 -14.126 -4.836 1.00 0.31 C ATOM 1264 NZ LYS A 82 -12.442 -14.873 -5.816 1.00 1.22 N ATOM 0 H LYS A 82 -7.547 -11.499 -2.275 1.00 0.12 H new ATOM 0 HA LYS A 82 -7.386 -13.785 -2.120 1.00 0.13 H new ATOM 0 HB2 LYS A 82 -7.497 -13.659 -5.166 1.00 0.16 H new ATOM 0 HB3 LYS A 82 -7.649 -15.130 -4.224 1.00 0.16 H new ATOM 0 HG2 LYS A 82 -9.569 -13.972 -2.946 1.00 0.20 H new ATOM 0 HG3 LYS A 82 -9.496 -12.700 -4.149 1.00 0.20 H new ATOM 0 HD2 LYS A 82 -9.787 -14.514 -5.947 1.00 0.32 H new ATOM 0 HD3 LYS A 82 -10.085 -15.658 -4.653 1.00 0.32 H new ATOM 0 HE2 LYS A 82 -11.986 -14.278 -3.827 1.00 0.31 H new ATOM 0 HE3 LYS A 82 -11.657 -13.056 -5.039 1.00 0.31 H new ATOM 0 HZ1 LYS A 82 -13.427 -14.545 -5.752 1.00 1.22 H new ATOM 0 HZ2 LYS A 82 -12.083 -14.706 -6.778 1.00 1.22 H new ATOM 0 HZ3 LYS A 82 -12.402 -15.890 -5.603 1.00 1.22 H new ATOM 1278 N GLY A 83 -4.638 -12.912 -2.805 1.00 0.13 N ATOM 1279 CA GLY A 83 -3.186 -13.200 -2.946 1.00 0.16 C ATOM 1280 C GLY A 83 -2.783 -12.987 -4.404 1.00 0.16 C ATOM 1281 O GLY A 83 -1.772 -13.487 -4.855 1.00 0.23 O ATOM 0 H GLY A 83 -4.862 -12.018 -2.369 1.00 0.13 H new ATOM 0 HA2 GLY A 83 -2.606 -12.546 -2.294 1.00 0.16 H new ATOM 0 HA3 GLY A 83 -2.973 -14.224 -2.641 1.00 0.16 H new ATOM 1285 N GLN A 84 -3.584 -12.257 -5.150 1.00 0.12 N ATOM 1286 CA GLN A 84 -3.281 -12.013 -6.597 1.00 0.15 C ATOM 1287 C GLN A 84 -3.145 -10.514 -6.869 1.00 0.12 C ATOM 1288 O GLN A 84 -3.975 -9.727 -6.478 1.00 0.13 O ATOM 1289 CB GLN A 84 -4.433 -12.566 -7.451 1.00 0.20 C ATOM 1290 CG GLN A 84 -4.548 -14.090 -7.262 1.00 0.33 C ATOM 1291 CD GLN A 84 -3.568 -14.793 -8.197 1.00 0.97 C ATOM 1292 OE1 GLN A 84 -2.622 -14.091 -8.751 1.00 0.95 O flip ATOM 1293 NE2 GLN A 84 -3.672 -15.981 -8.432 1.00 2.07 N flip ATOM 0 H GLN A 84 -4.441 -11.817 -4.813 1.00 0.12 H new ATOM 0 HA GLN A 84 -2.344 -12.510 -6.849 1.00 0.15 H new ATOM 0 HB2 GLN A 84 -5.369 -12.085 -7.168 1.00 0.20 H new ATOM 0 HB3 GLN A 84 -4.261 -12.334 -8.502 1.00 0.20 H new ATOM 0 HG2 GLN A 84 -4.334 -14.356 -6.227 1.00 0.33 H new ATOM 0 HG3 GLN A 84 -5.566 -14.418 -7.472 1.00 0.33 H new ATOM 0 HE21 GLN A 84 -4.416 -16.524 -7.994 1.00 2.07 H new ATOM 0 HE22 GLN A 84 -3.015 -16.435 -9.067 1.00 2.07 H new ATOM 1302 N LYS A 85 -2.118 -10.123 -7.570 1.00 0.12 N ATOM 1303 CA LYS A 85 -1.923 -8.678 -7.896 1.00 0.12 C ATOM 1304 C LYS A 85 -2.835 -8.308 -9.063 1.00 0.14 C ATOM 1305 O LYS A 85 -2.808 -8.936 -10.103 1.00 0.21 O ATOM 1306 CB LYS A 85 -0.465 -8.480 -8.293 1.00 0.17 C ATOM 1307 CG LYS A 85 -0.180 -7.004 -8.541 1.00 0.20 C ATOM 1308 CD LYS A 85 1.248 -6.874 -9.056 1.00 0.28 C ATOM 1309 CE LYS A 85 1.628 -5.404 -9.163 1.00 1.28 C ATOM 1310 NZ LYS A 85 2.889 -5.290 -9.945 1.00 1.82 N ATOM 0 H LYS A 85 -1.398 -10.746 -7.935 1.00 0.12 H new ATOM 0 HA LYS A 85 -2.166 -8.047 -7.041 1.00 0.12 H new ATOM 0 HB2 LYS A 85 0.188 -8.856 -7.505 1.00 0.17 H new ATOM 0 HB3 LYS A 85 -0.244 -9.056 -9.192 1.00 0.17 H new ATOM 0 HG2 LYS A 85 -0.884 -6.598 -9.267 1.00 0.20 H new ATOM 0 HG3 LYS A 85 -0.306 -6.433 -7.621 1.00 0.20 H new ATOM 0 HD2 LYS A 85 1.935 -7.388 -8.383 1.00 0.28 H new ATOM 0 HD3 LYS A 85 1.337 -7.354 -10.031 1.00 0.28 H new ATOM 0 HE2 LYS A 85 0.830 -4.842 -9.649 1.00 1.28 H new ATOM 0 HE3 LYS A 85 1.760 -4.975 -8.170 1.00 1.28 H new ATOM 0 HZ1 LYS A 85 3.159 -4.289 -10.025 1.00 1.82 H new ATOM 0 HZ2 LYS A 85 3.646 -5.815 -9.462 1.00 1.82 H new ATOM 0 HZ3 LYS A 85 2.745 -5.686 -10.896 1.00 1.82 H new ATOM 1324 N VAL A 86 -3.665 -7.305 -8.884 1.00 0.13 N ATOM 1325 CA VAL A 86 -4.609 -6.891 -9.968 1.00 0.18 C ATOM 1326 C VAL A 86 -4.430 -5.406 -10.325 1.00 0.17 C ATOM 1327 O VAL A 86 -5.215 -4.857 -11.073 1.00 0.22 O ATOM 1328 CB VAL A 86 -6.046 -7.137 -9.493 1.00 0.25 C ATOM 1329 CG1 VAL A 86 -6.309 -8.648 -9.404 1.00 0.30 C ATOM 1330 CG2 VAL A 86 -6.253 -6.492 -8.111 1.00 0.26 C ATOM 0 H VAL A 86 -3.727 -6.754 -8.028 1.00 0.13 H new ATOM 0 HA VAL A 86 -4.398 -7.479 -10.861 1.00 0.18 H new ATOM 0 HB VAL A 86 -6.742 -6.692 -10.205 1.00 0.25 H new ATOM 0 HG11 VAL A 86 -7.331 -8.820 -9.066 1.00 0.30 H new ATOM 0 HG12 VAL A 86 -6.171 -9.100 -10.386 1.00 0.30 H new ATOM 0 HG13 VAL A 86 -5.612 -9.098 -8.696 1.00 0.30 H new ATOM 0 HG21 VAL A 86 -7.275 -6.669 -7.776 1.00 0.26 H new ATOM 0 HG22 VAL A 86 -5.556 -6.931 -7.397 1.00 0.26 H new ATOM 0 HG23 VAL A 86 -6.074 -5.419 -8.180 1.00 0.26 H new ATOM 1340 N GLY A 87 -3.423 -4.737 -9.814 1.00 0.14 N ATOM 1341 CA GLY A 87 -3.266 -3.291 -10.183 1.00 0.17 C ATOM 1342 C GLY A 87 -2.075 -2.638 -9.463 1.00 0.12 C ATOM 1343 O GLY A 87 -1.680 -3.045 -8.391 1.00 0.17 O ATOM 0 H GLY A 87 -2.722 -5.114 -9.176 1.00 0.14 H new ATOM 0 HA2 GLY A 87 -3.129 -3.205 -11.261 1.00 0.17 H new ATOM 0 HA3 GLY A 87 -4.180 -2.752 -9.934 1.00 0.17 H new ATOM 1347 N GLU A 88 -1.523 -1.601 -10.056 1.00 0.11 N ATOM 1348 CA GLU A 88 -0.371 -0.871 -9.433 1.00 0.13 C ATOM 1349 C GLU A 88 -0.218 0.492 -10.102 1.00 0.11 C ATOM 1350 O GLU A 88 -0.479 0.654 -11.278 1.00 0.14 O ATOM 1351 CB GLU A 88 0.939 -1.667 -9.620 1.00 0.21 C ATOM 1352 CG GLU A 88 2.171 -0.890 -9.042 1.00 0.58 C ATOM 1353 CD GLU A 88 3.163 -0.484 -10.137 1.00 1.13 C ATOM 1354 OE1 GLU A 88 3.267 -1.199 -11.118 1.00 1.93 O ATOM 1355 OE2 GLU A 88 3.832 0.520 -9.949 1.00 1.87 O ATOM 0 H GLU A 88 -1.827 -1.227 -10.955 1.00 0.11 H new ATOM 0 HA GLU A 88 -0.568 -0.752 -8.368 1.00 0.13 H new ATOM 0 HB2 GLU A 88 0.852 -2.634 -9.124 1.00 0.21 H new ATOM 0 HB3 GLU A 88 1.097 -1.865 -10.680 1.00 0.21 H new ATOM 0 HG2 GLU A 88 1.824 0.001 -8.519 1.00 0.58 H new ATOM 0 HG3 GLU A 88 2.679 -1.513 -8.306 1.00 0.58 H new ATOM 1362 N PHE A 89 0.255 1.457 -9.371 1.00 0.10 N ATOM 1363 CA PHE A 89 0.493 2.801 -9.967 1.00 0.09 C ATOM 1364 C PHE A 89 1.405 3.605 -9.041 1.00 0.10 C ATOM 1365 O PHE A 89 1.541 3.306 -7.871 1.00 0.10 O ATOM 1366 CB PHE A 89 -0.837 3.534 -10.203 1.00 0.11 C ATOM 1367 CG PHE A 89 -1.409 4.066 -8.908 1.00 0.10 C ATOM 1368 CD1 PHE A 89 -0.887 5.243 -8.340 1.00 0.11 C ATOM 1369 CD2 PHE A 89 -2.477 3.398 -8.283 1.00 0.12 C ATOM 1370 CE1 PHE A 89 -1.437 5.757 -7.149 1.00 0.13 C ATOM 1371 CE2 PHE A 89 -3.023 3.907 -7.089 1.00 0.13 C ATOM 1372 CZ PHE A 89 -2.506 5.087 -6.522 1.00 0.14 C ATOM 0 H PHE A 89 0.489 1.375 -8.382 1.00 0.10 H new ATOM 0 HA PHE A 89 0.980 2.687 -10.936 1.00 0.09 H new ATOM 0 HB2 PHE A 89 -0.682 4.358 -10.900 1.00 0.11 H new ATOM 0 HB3 PHE A 89 -1.552 2.854 -10.667 1.00 0.11 H new ATOM 0 HD1 PHE A 89 -0.064 5.753 -8.818 1.00 0.11 H new ATOM 0 HD2 PHE A 89 -2.878 2.495 -8.719 1.00 0.12 H new ATOM 0 HE1 PHE A 89 -1.040 6.664 -6.717 1.00 0.13 H new ATOM 0 HE2 PHE A 89 -3.840 3.391 -6.607 1.00 0.13 H new ATOM 0 HZ PHE A 89 -2.928 5.478 -5.608 1.00 0.14 H new ATOM 1382 N SER A 90 2.040 4.614 -9.573 1.00 0.10 N ATOM 1383 CA SER A 90 2.970 5.461 -8.766 1.00 0.10 C ATOM 1384 C SER A 90 2.555 6.917 -8.897 1.00 0.09 C ATOM 1385 O SER A 90 1.862 7.290 -9.823 1.00 0.11 O ATOM 1386 CB SER A 90 4.398 5.311 -9.293 1.00 0.11 C ATOM 1387 OG SER A 90 4.427 5.658 -10.672 1.00 0.12 O ATOM 0 H SER A 90 1.953 4.893 -10.550 1.00 0.10 H new ATOM 0 HA SER A 90 2.929 5.146 -7.723 1.00 0.10 H new ATOM 0 HB2 SER A 90 5.075 5.953 -8.730 1.00 0.11 H new ATOM 0 HB3 SER A 90 4.743 4.286 -9.156 1.00 0.11 H new ATOM 0 HG SER A 90 5.341 5.565 -11.014 1.00 0.12 H new ATOM 1393 N GLY A 91 2.976 7.745 -7.976 1.00 0.09 N ATOM 1394 CA GLY A 91 2.615 9.194 -8.035 1.00 0.09 C ATOM 1395 C GLY A 91 1.957 9.609 -6.720 1.00 0.10 C ATOM 1396 O GLY A 91 1.151 8.889 -6.164 1.00 0.12 O ATOM 0 H GLY A 91 3.557 7.479 -7.181 1.00 0.09 H new ATOM 0 HA2 GLY A 91 3.507 9.795 -8.213 1.00 0.09 H new ATOM 0 HA3 GLY A 91 1.936 9.377 -8.868 1.00 0.09 H new ATOM 1400 N ALA A 92 2.283 10.768 -6.216 1.00 0.11 N ATOM 1401 CA ALA A 92 1.660 11.216 -4.941 1.00 0.14 C ATOM 1402 C ALA A 92 0.224 11.684 -5.216 1.00 0.13 C ATOM 1403 O ALA A 92 -0.101 12.840 -5.036 1.00 0.17 O ATOM 1404 CB ALA A 92 2.471 12.389 -4.381 1.00 0.18 C ATOM 0 H ALA A 92 2.950 11.420 -6.630 1.00 0.11 H new ATOM 0 HA ALA A 92 1.647 10.394 -4.225 1.00 0.14 H new ATOM 0 HB1 ALA A 92 2.024 12.727 -3.446 1.00 0.18 H new ATOM 0 HB2 ALA A 92 3.496 12.068 -4.198 1.00 0.18 H new ATOM 0 HB3 ALA A 92 2.470 13.208 -5.100 1.00 0.18 H new ATOM 1410 N ASN A 93 -0.643 10.784 -5.636 1.00 0.12 N ATOM 1411 CA ASN A 93 -2.070 11.160 -5.911 1.00 0.14 C ATOM 1412 C ASN A 93 -2.972 10.333 -4.984 1.00 0.13 C ATOM 1413 O ASN A 93 -3.300 9.200 -5.271 1.00 0.14 O ATOM 1414 CB ASN A 93 -2.399 10.840 -7.376 1.00 0.16 C ATOM 1415 CG ASN A 93 -3.726 11.496 -7.787 1.00 0.20 C ATOM 1416 OD1 ASN A 93 -4.205 12.495 -7.095 1.00 0.88 O flip ATOM 1417 ND2 ASN A 93 -4.321 11.113 -8.774 1.00 0.75 N flip ATOM 0 H ASN A 93 -0.420 9.802 -5.800 1.00 0.12 H new ATOM 0 HA ASN A 93 -2.229 12.224 -5.733 1.00 0.14 H new ATOM 0 HB2 ASN A 93 -1.596 11.196 -8.021 1.00 0.16 H new ATOM 0 HB3 ASN A 93 -2.463 9.761 -7.513 1.00 0.16 H new ATOM 0 HD21 ASN A 93 -3.954 10.334 -9.320 1.00 0.75 H new ATOM 0 HD22 ASN A 93 -5.188 11.571 -9.057 1.00 0.75 H new ATOM 1424 N LYS A 94 -3.360 10.885 -3.867 1.00 0.14 N ATOM 1425 CA LYS A 94 -4.224 10.130 -2.906 1.00 0.15 C ATOM 1426 C LYS A 94 -5.635 9.908 -3.472 1.00 0.15 C ATOM 1427 O LYS A 94 -6.265 8.904 -3.199 1.00 0.15 O ATOM 1428 CB LYS A 94 -4.325 10.938 -1.612 1.00 0.18 C ATOM 1429 CG LYS A 94 -4.771 12.397 -1.909 1.00 0.18 C ATOM 1430 CD LYS A 94 -3.608 13.377 -1.708 1.00 0.24 C ATOM 1431 CE LYS A 94 -4.152 14.804 -1.729 1.00 0.59 C ATOM 1432 NZ LYS A 94 -3.031 15.767 -1.549 1.00 1.06 N ATOM 0 H LYS A 94 -3.116 11.831 -3.574 1.00 0.14 H new ATOM 0 HA LYS A 94 -3.776 9.153 -2.725 1.00 0.15 H new ATOM 0 HB2 LYS A 94 -5.038 10.465 -0.937 1.00 0.18 H new ATOM 0 HB3 LYS A 94 -3.360 10.943 -1.105 1.00 0.18 H new ATOM 0 HG2 LYS A 94 -5.139 12.468 -2.933 1.00 0.18 H new ATOM 0 HG3 LYS A 94 -5.598 12.669 -1.254 1.00 0.18 H new ATOM 0 HD2 LYS A 94 -3.108 13.179 -0.760 1.00 0.24 H new ATOM 0 HD3 LYS A 94 -2.865 13.246 -2.494 1.00 0.24 H new ATOM 0 HE2 LYS A 94 -4.662 14.996 -2.673 1.00 0.59 H new ATOM 0 HE3 LYS A 94 -4.889 14.935 -0.936 1.00 0.59 H new ATOM 0 HZ1 LYS A 94 -3.402 16.738 -1.563 1.00 1.06 H new ATOM 0 HZ2 LYS A 94 -2.563 15.589 -0.638 1.00 1.06 H new ATOM 0 HZ3 LYS A 94 -2.344 15.648 -2.320 1.00 1.06 H new ATOM 1446 N GLU A 95 -6.137 10.825 -4.256 1.00 0.15 N ATOM 1447 CA GLU A 95 -7.502 10.657 -4.824 1.00 0.15 C ATOM 1448 C GLU A 95 -7.513 9.436 -5.736 1.00 0.15 C ATOM 1449 O GLU A 95 -8.518 8.775 -5.911 1.00 0.16 O ATOM 1450 CB GLU A 95 -7.867 11.897 -5.644 1.00 0.17 C ATOM 1451 CG GLU A 95 -7.865 13.138 -4.749 1.00 0.19 C ATOM 1452 CD GLU A 95 -9.051 13.083 -3.785 1.00 0.86 C ATOM 1453 OE1 GLU A 95 -9.874 12.195 -3.938 1.00 1.61 O ATOM 1454 OE2 GLU A 95 -9.117 13.930 -2.909 1.00 1.55 O ATOM 0 H GLU A 95 -5.658 11.684 -4.527 1.00 0.15 H new ATOM 0 HA GLU A 95 -8.223 10.526 -4.017 1.00 0.15 H new ATOM 0 HB2 GLU A 95 -7.155 12.026 -6.459 1.00 0.17 H new ATOM 0 HB3 GLU A 95 -8.850 11.767 -6.097 1.00 0.17 H new ATOM 0 HG2 GLU A 95 -6.931 13.192 -4.189 1.00 0.19 H new ATOM 0 HG3 GLU A 95 -7.923 14.039 -5.360 1.00 0.19 H new ATOM 1461 N LYS A 96 -6.396 9.154 -6.333 1.00 0.14 N ATOM 1462 CA LYS A 96 -6.299 7.999 -7.261 1.00 0.15 C ATOM 1463 C LYS A 96 -6.616 6.714 -6.514 1.00 0.14 C ATOM 1464 O LYS A 96 -7.200 5.794 -7.050 1.00 0.15 O ATOM 1465 CB LYS A 96 -4.875 7.938 -7.789 1.00 0.16 C ATOM 1466 CG LYS A 96 -4.772 6.929 -8.938 1.00 0.21 C ATOM 1467 CD LYS A 96 -3.509 7.217 -9.757 1.00 0.25 C ATOM 1468 CE LYS A 96 -3.516 6.355 -11.020 1.00 0.82 C ATOM 1469 NZ LYS A 96 -2.425 6.802 -11.929 1.00 1.45 N ATOM 0 H LYS A 96 -5.531 9.683 -6.216 1.00 0.14 H new ATOM 0 HA LYS A 96 -7.007 8.114 -8.082 1.00 0.15 H new ATOM 0 HB2 LYS A 96 -4.566 8.925 -8.135 1.00 0.16 H new ATOM 0 HB3 LYS A 96 -4.195 7.654 -6.986 1.00 0.16 H new ATOM 0 HG2 LYS A 96 -4.739 5.914 -8.543 1.00 0.21 H new ATOM 0 HG3 LYS A 96 -5.654 6.995 -9.575 1.00 0.21 H new ATOM 0 HD2 LYS A 96 -3.468 8.273 -10.024 1.00 0.25 H new ATOM 0 HD3 LYS A 96 -2.620 7.004 -9.163 1.00 0.25 H new ATOM 0 HE2 LYS A 96 -3.379 5.306 -10.758 1.00 0.82 H new ATOM 0 HE3 LYS A 96 -4.480 6.435 -11.523 1.00 0.82 H new ATOM 0 HZ1 LYS A 96 -2.428 6.217 -12.789 1.00 1.45 H new ATOM 0 HZ2 LYS A 96 -2.575 7.798 -12.188 1.00 1.45 H new ATOM 0 HZ3 LYS A 96 -1.509 6.704 -11.447 1.00 1.45 H new ATOM 1483 N LEU A 97 -6.229 6.642 -5.278 1.00 0.13 N ATOM 1484 CA LEU A 97 -6.502 5.419 -4.492 1.00 0.13 C ATOM 1485 C LEU A 97 -7.993 5.195 -4.437 1.00 0.14 C ATOM 1486 O LEU A 97 -8.479 4.086 -4.517 1.00 0.15 O ATOM 1487 CB LEU A 97 -6.011 5.626 -3.059 1.00 0.13 C ATOM 1488 CG LEU A 97 -4.482 5.642 -3.012 1.00 0.14 C ATOM 1489 CD1 LEU A 97 -3.995 6.265 -1.686 1.00 0.19 C ATOM 1490 CD2 LEU A 97 -3.956 4.199 -3.121 1.00 0.19 C ATOM 0 H LEU A 97 -5.734 7.380 -4.778 1.00 0.13 H new ATOM 0 HA LEU A 97 -5.998 4.570 -4.954 1.00 0.13 H new ATOM 0 HB2 LEU A 97 -6.402 6.565 -2.667 1.00 0.13 H new ATOM 0 HB3 LEU A 97 -6.392 4.830 -2.420 1.00 0.13 H new ATOM 0 HG LEU A 97 -4.106 6.239 -3.843 1.00 0.14 H new ATOM 0 HD11 LEU A 97 -2.905 6.270 -1.665 1.00 0.19 H new ATOM 0 HD12 LEU A 97 -4.365 7.287 -1.607 1.00 0.19 H new ATOM 0 HD13 LEU A 97 -4.371 5.678 -0.848 1.00 0.19 H new ATOM 0 HD21 LEU A 97 -2.867 4.205 -3.088 1.00 0.19 H new ATOM 0 HD22 LEU A 97 -4.341 3.608 -2.290 1.00 0.19 H new ATOM 0 HD23 LEU A 97 -4.288 3.761 -4.062 1.00 0.19 H new ATOM 1502 N GLU A 98 -8.722 6.245 -4.284 1.00 0.14 N ATOM 1503 CA GLU A 98 -10.195 6.093 -4.186 1.00 0.15 C ATOM 1504 C GLU A 98 -10.750 5.487 -5.472 1.00 0.16 C ATOM 1505 O GLU A 98 -11.629 4.649 -5.438 1.00 0.18 O ATOM 1506 CB GLU A 98 -10.847 7.458 -3.960 1.00 0.18 C ATOM 1507 CG GLU A 98 -12.345 7.269 -3.682 1.00 0.21 C ATOM 1508 CD GLU A 98 -13.056 8.619 -3.758 1.00 1.28 C ATOM 1509 OE1 GLU A 98 -12.395 9.626 -3.567 1.00 2.10 O ATOM 1510 OE2 GLU A 98 -14.249 8.622 -4.012 1.00 2.00 O ATOM 0 H GLU A 98 -8.372 7.201 -4.222 1.00 0.14 H new ATOM 0 HA GLU A 98 -10.418 5.434 -3.347 1.00 0.15 H new ATOM 0 HB2 GLU A 98 -10.372 7.966 -3.121 1.00 0.18 H new ATOM 0 HB3 GLU A 98 -10.706 8.090 -4.837 1.00 0.18 H new ATOM 0 HG2 GLU A 98 -12.775 6.579 -4.408 1.00 0.21 H new ATOM 0 HG3 GLU A 98 -12.489 6.826 -2.697 1.00 0.21 H new ATOM 1517 N ALA A 99 -10.279 5.919 -6.603 1.00 0.16 N ATOM 1518 CA ALA A 99 -10.835 5.379 -7.872 1.00 0.17 C ATOM 1519 C ALA A 99 -10.467 3.905 -8.053 1.00 0.16 C ATOM 1520 O ALA A 99 -11.294 3.102 -8.428 1.00 0.17 O ATOM 1521 CB ALA A 99 -10.307 6.203 -9.057 1.00 0.19 C ATOM 0 H ALA A 99 -9.541 6.615 -6.706 1.00 0.16 H new ATOM 0 HA ALA A 99 -11.922 5.452 -7.831 1.00 0.17 H new ATOM 0 HB1 ALA A 99 -10.715 5.806 -9.987 1.00 0.19 H new ATOM 0 HB2 ALA A 99 -10.612 7.243 -8.941 1.00 0.19 H new ATOM 0 HB3 ALA A 99 -9.219 6.145 -9.085 1.00 0.19 H new ATOM 1527 N THR A 100 -9.244 3.536 -7.808 1.00 0.16 N ATOM 1528 CA THR A 100 -8.871 2.109 -8.002 1.00 0.16 C ATOM 1529 C THR A 100 -9.634 1.232 -7.000 1.00 0.15 C ATOM 1530 O THR A 100 -10.104 0.163 -7.336 1.00 0.15 O ATOM 1531 CB THR A 100 -7.363 1.937 -7.816 1.00 0.17 C ATOM 1532 OG1 THR A 100 -6.675 2.833 -8.678 1.00 0.19 O ATOM 1533 CG2 THR A 100 -6.973 0.502 -8.167 1.00 0.20 C ATOM 0 H THR A 100 -8.495 4.150 -7.486 1.00 0.16 H new ATOM 0 HA THR A 100 -9.137 1.801 -9.013 1.00 0.16 H new ATOM 0 HB THR A 100 -7.096 2.149 -6.781 1.00 0.17 H new ATOM 0 HG1 THR A 100 -5.708 2.725 -8.558 1.00 0.19 H new ATOM 0 HG21 THR A 100 -5.898 0.375 -8.036 1.00 0.20 H new ATOM 0 HG22 THR A 100 -7.503 -0.190 -7.512 1.00 0.20 H new ATOM 0 HG23 THR A 100 -7.239 0.296 -9.204 1.00 0.20 H new ATOM 1541 N ILE A 101 -9.782 1.681 -5.781 1.00 0.14 N ATOM 1542 CA ILE A 101 -10.534 0.868 -4.773 1.00 0.13 C ATOM 1543 C ILE A 101 -11.958 0.688 -5.284 1.00 0.14 C ATOM 1544 O ILE A 101 -12.481 -0.404 -5.327 1.00 0.14 O ATOM 1545 CB ILE A 101 -10.555 1.626 -3.431 1.00 0.14 C ATOM 1546 CG1 ILE A 101 -9.126 1.652 -2.853 1.00 0.14 C ATOM 1547 CG2 ILE A 101 -11.535 0.966 -2.402 1.00 0.15 C ATOM 1548 CD1 ILE A 101 -9.021 2.734 -1.757 1.00 0.16 C ATOM 0 H ILE A 101 -9.418 2.570 -5.439 1.00 0.14 H new ATOM 0 HA ILE A 101 -10.061 -0.103 -4.627 1.00 0.13 H new ATOM 0 HB ILE A 101 -10.911 2.640 -3.613 1.00 0.14 H new ATOM 0 HG12 ILE A 101 -8.875 0.676 -2.438 1.00 0.14 H new ATOM 0 HG13 ILE A 101 -8.407 1.855 -3.647 1.00 0.14 H new ATOM 0 HG21 ILE A 101 -11.519 1.531 -1.470 1.00 0.15 H new ATOM 0 HG22 ILE A 101 -12.546 0.967 -2.810 1.00 0.15 H new ATOM 0 HG23 ILE A 101 -11.223 -0.060 -2.209 1.00 0.15 H new ATOM 0 HD11 ILE A 101 -8.008 2.746 -1.354 1.00 0.16 H new ATOM 0 HD12 ILE A 101 -9.253 3.709 -2.185 1.00 0.16 H new ATOM 0 HD13 ILE A 101 -9.728 2.512 -0.957 1.00 0.16 H new ATOM 1560 N ASN A 102 -12.581 1.760 -5.673 1.00 0.17 N ATOM 1561 CA ASN A 102 -13.968 1.675 -6.192 1.00 0.20 C ATOM 1562 C ASN A 102 -13.973 0.773 -7.417 1.00 0.19 C ATOM 1563 O ASN A 102 -14.915 0.058 -7.685 1.00 0.20 O ATOM 1564 CB ASN A 102 -14.447 3.071 -6.593 1.00 0.25 C ATOM 1565 CG ASN A 102 -15.880 2.987 -7.118 1.00 0.31 C ATOM 1566 OD1 ASN A 102 -16.126 2.422 -8.165 1.00 0.95 O ATOM 1567 ND2 ASN A 102 -16.839 3.539 -6.431 1.00 0.55 N ATOM 0 H ASN A 102 -12.185 2.700 -5.653 1.00 0.17 H new ATOM 0 HA ASN A 102 -14.629 1.272 -5.425 1.00 0.20 H new ATOM 0 HB2 ASN A 102 -14.401 3.743 -5.736 1.00 0.25 H new ATOM 0 HB3 ASN A 102 -13.792 3.486 -7.359 1.00 0.25 H new ATOM 0 HD21 ASN A 102 -17.800 3.498 -6.772 1.00 0.55 H new ATOM 0 HD22 ASN A 102 -16.629 4.013 -5.552 1.00 0.55 H new ATOM 1574 N GLU A 103 -12.931 0.842 -8.183 1.00 0.18 N ATOM 1575 CA GLU A 103 -12.853 0.035 -9.421 1.00 0.18 C ATOM 1576 C GLU A 103 -12.744 -1.457 -9.059 1.00 0.16 C ATOM 1577 O GLU A 103 -13.316 -2.300 -9.722 1.00 0.18 O ATOM 1578 CB GLU A 103 -11.610 0.504 -10.199 1.00 0.19 C ATOM 1579 CG GLU A 103 -11.649 0.036 -11.669 1.00 0.21 C ATOM 1580 CD GLU A 103 -11.055 -1.367 -11.812 1.00 1.34 C ATOM 1581 OE1 GLU A 103 -10.910 -2.037 -10.807 1.00 2.21 O ATOM 1582 OE2 GLU A 103 -10.748 -1.743 -12.932 1.00 2.04 O ATOM 0 H GLU A 103 -12.118 1.431 -8.002 1.00 0.18 H new ATOM 0 HA GLU A 103 -13.745 0.164 -10.033 1.00 0.18 H new ATOM 0 HB2 GLU A 103 -11.548 1.592 -10.165 1.00 0.19 H new ATOM 0 HB3 GLU A 103 -10.712 0.118 -9.717 1.00 0.19 H new ATOM 0 HG2 GLU A 103 -12.678 0.038 -12.028 1.00 0.21 H new ATOM 0 HG3 GLU A 103 -11.093 0.736 -12.292 1.00 0.21 H new ATOM 1589 N LEU A 104 -12.008 -1.795 -8.020 1.00 0.14 N ATOM 1590 CA LEU A 104 -11.857 -3.242 -7.634 1.00 0.14 C ATOM 1591 C LEU A 104 -12.760 -3.599 -6.440 1.00 0.13 C ATOM 1592 O LEU A 104 -12.769 -4.729 -5.992 1.00 0.15 O ATOM 1593 CB LEU A 104 -10.397 -3.512 -7.236 1.00 0.14 C ATOM 1594 CG LEU A 104 -9.437 -3.208 -8.408 1.00 0.16 C ATOM 1595 CD1 LEU A 104 -7.962 -3.164 -7.908 1.00 0.17 C ATOM 1596 CD2 LEU A 104 -9.564 -4.286 -9.506 1.00 0.25 C ATOM 0 H LEU A 104 -11.507 -1.135 -7.425 1.00 0.14 H new ATOM 0 HA LEU A 104 -12.146 -3.851 -8.490 1.00 0.14 H new ATOM 0 HB2 LEU A 104 -10.132 -2.898 -6.375 1.00 0.14 H new ATOM 0 HB3 LEU A 104 -10.286 -4.553 -6.931 1.00 0.14 H new ATOM 0 HG LEU A 104 -9.710 -2.237 -8.821 1.00 0.16 H new ATOM 0 HD11 LEU A 104 -7.300 -2.949 -8.747 1.00 0.17 H new ATOM 0 HD12 LEU A 104 -7.857 -2.385 -7.153 1.00 0.17 H new ATOM 0 HD13 LEU A 104 -7.696 -4.128 -7.474 1.00 0.17 H new ATOM 0 HD21 LEU A 104 -8.881 -4.055 -10.323 1.00 0.25 H new ATOM 0 HD22 LEU A 104 -9.314 -5.262 -9.089 1.00 0.25 H new ATOM 0 HD23 LEU A 104 -10.587 -4.303 -9.882 1.00 0.25 H new ATOM 1608 N VAL A 105 -13.515 -2.673 -5.910 1.00 0.14 N ATOM 1609 CA VAL A 105 -14.387 -3.026 -4.746 1.00 0.15 C ATOM 1610 C VAL A 105 -15.462 -4.016 -5.206 1.00 0.16 C ATOM 1611 O VAL A 105 -16.033 -3.792 -6.261 1.00 1.08 O ATOM 1612 CB VAL A 105 -15.061 -1.766 -4.175 1.00 0.17 C ATOM 1613 CG1 VAL A 105 -16.175 -1.284 -5.115 1.00 0.21 C ATOM 1614 CG2 VAL A 105 -15.659 -2.093 -2.802 1.00 0.19 C ATOM 1615 OXT VAL A 105 -15.695 -4.980 -4.496 1.00 1.08 O ATOM 0 H VAL A 105 -13.568 -1.704 -6.224 1.00 0.14 H new ATOM 0 HA VAL A 105 -13.773 -3.477 -3.966 1.00 0.15 H new ATOM 0 HB VAL A 105 -14.316 -0.976 -4.079 1.00 0.17 H new ATOM 0 HG11 VAL A 105 -16.643 -0.392 -4.698 1.00 0.21 H new ATOM 0 HG12 VAL A 105 -15.751 -1.049 -6.091 1.00 0.21 H new ATOM 0 HG13 VAL A 105 -16.924 -2.069 -5.224 1.00 0.21 H new ATOM 0 HG21 VAL A 105 -16.138 -1.204 -2.393 1.00 0.19 H new ATOM 0 HG22 VAL A 105 -16.398 -2.887 -2.907 1.00 0.19 H new ATOM 0 HG23 VAL A 105 -14.867 -2.421 -2.129 1.00 0.19 H new TER 1625 VAL A 105 ATOM 1626 N PRO B 59 14.843 17.554 -12.837 1.00 1.11 N ATOM 1627 CA PRO B 59 14.786 16.077 -13.002 1.00 1.14 C ATOM 1628 C PRO B 59 14.280 15.411 -11.718 1.00 1.00 C ATOM 1629 O PRO B 59 13.775 14.306 -11.730 1.00 1.04 O ATOM 1630 CB PRO B 59 16.245 15.654 -13.286 1.00 1.33 C ATOM 1631 CG PRO B 59 17.022 16.917 -13.580 1.00 1.46 C ATOM 1632 CD PRO B 59 16.147 18.123 -13.187 1.00 1.26 C ATOM 0 HA PRO B 59 14.106 15.780 -13.800 1.00 1.14 H new ATOM 0 HB2 PRO B 59 16.669 15.131 -12.429 1.00 1.33 H new ATOM 0 HB3 PRO B 59 16.290 14.968 -14.132 1.00 1.33 H new ATOM 0 HG2 PRO B 59 17.957 16.927 -13.020 1.00 1.46 H new ATOM 0 HG3 PRO B 59 17.283 16.965 -14.637 1.00 1.46 H new ATOM 0 HD2 PRO B 59 16.579 18.665 -12.346 1.00 1.26 H new ATOM 0 HD3 PRO B 59 16.059 18.831 -14.011 1.00 1.26 H new ATOM 1640 N ALA B 60 14.414 16.091 -10.610 1.00 0.88 N ATOM 1641 CA ALA B 60 13.946 15.527 -9.313 1.00 0.76 C ATOM 1642 C ALA B 60 12.534 16.051 -9.046 1.00 0.61 C ATOM 1643 O ALA B 60 12.309 17.244 -8.986 1.00 0.61 O ATOM 1644 CB ALA B 60 14.914 15.972 -8.191 1.00 0.78 C ATOM 0 H ALA B 60 14.831 17.020 -10.549 1.00 0.88 H new ATOM 0 HA ALA B 60 13.928 14.438 -9.344 1.00 0.76 H new ATOM 0 HB1 ALA B 60 14.579 15.563 -7.238 1.00 0.78 H new ATOM 0 HB2 ALA B 60 15.917 15.606 -8.410 1.00 0.78 H new ATOM 0 HB3 ALA B 60 14.929 17.060 -8.134 1.00 0.78 H new ATOM 1650 N THR B 61 11.585 15.168 -8.886 1.00 0.54 N ATOM 1651 CA THR B 61 10.179 15.601 -8.625 1.00 0.44 C ATOM 1652 C THR B 61 9.831 15.302 -7.165 1.00 0.34 C ATOM 1653 O THR B 61 10.049 14.213 -6.673 1.00 0.32 O ATOM 1654 CB THR B 61 9.245 14.823 -9.556 1.00 0.51 C ATOM 1655 OG1 THR B 61 9.670 15.003 -10.901 1.00 0.70 O ATOM 1656 CG2 THR B 61 7.818 15.346 -9.405 1.00 0.47 C ATOM 0 H THR B 61 11.723 14.158 -8.925 1.00 0.54 H new ATOM 0 HA THR B 61 10.068 16.670 -8.809 1.00 0.44 H new ATOM 0 HB THR B 61 9.273 13.765 -9.297 1.00 0.51 H new ATOM 0 HG1 THR B 61 9.076 14.505 -11.501 1.00 0.70 H new ATOM 0 HG21 THR B 61 7.155 14.791 -10.069 1.00 0.47 H new ATOM 0 HG22 THR B 61 7.490 15.217 -8.373 1.00 0.47 H new ATOM 0 HG23 THR B 61 7.789 16.404 -9.665 1.00 0.47 H new ATOM 1664 N LEU B 62 9.303 16.269 -6.466 1.00 0.34 N ATOM 1665 CA LEU B 62 8.947 16.055 -5.035 1.00 0.32 C ATOM 1666 C LEU B 62 7.817 15.027 -4.939 1.00 0.23 C ATOM 1667 O LEU B 62 7.695 14.310 -3.966 1.00 0.25 O ATOM 1668 CB LEU B 62 8.486 17.380 -4.420 1.00 0.40 C ATOM 1669 CG LEU B 62 9.683 18.337 -4.283 1.00 0.50 C ATOM 1670 CD1 LEU B 62 9.156 19.753 -4.011 1.00 0.61 C ATOM 1671 CD2 LEU B 62 10.629 17.883 -3.129 1.00 0.55 C ATOM 0 H LEU B 62 9.102 17.202 -6.826 1.00 0.34 H new ATOM 0 HA LEU B 62 9.819 15.688 -4.494 1.00 0.32 H new ATOM 0 HB2 LEU B 62 7.716 17.833 -5.045 1.00 0.40 H new ATOM 0 HB3 LEU B 62 8.038 17.201 -3.442 1.00 0.40 H new ATOM 0 HG LEU B 62 10.258 18.327 -5.209 1.00 0.50 H new ATOM 0 HD11 LEU B 62 9.996 20.441 -3.912 1.00 0.61 H new ATOM 0 HD12 LEU B 62 8.522 20.071 -4.839 1.00 0.61 H new ATOM 0 HD13 LEU B 62 8.575 19.754 -3.089 1.00 0.61 H new ATOM 0 HD21 LEU B 62 11.467 18.575 -3.052 1.00 0.55 H new ATOM 0 HD22 LEU B 62 10.078 17.875 -2.189 1.00 0.55 H new ATOM 0 HD23 LEU B 62 11.004 16.881 -3.339 1.00 0.55 H new ATOM 1683 N LYS B 63 6.980 14.969 -5.935 1.00 0.19 N ATOM 1684 CA LYS B 63 5.843 14.005 -5.915 1.00 0.14 C ATOM 1685 C LYS B 63 6.389 12.579 -5.822 1.00 0.12 C ATOM 1686 O LYS B 63 5.672 11.657 -5.476 1.00 0.12 O ATOM 1687 CB LYS B 63 5.046 14.130 -7.216 1.00 0.17 C ATOM 1688 CG LYS B 63 4.573 15.574 -7.423 1.00 0.20 C ATOM 1689 CD LYS B 63 3.560 15.969 -6.343 1.00 0.40 C ATOM 1690 CE LYS B 63 2.790 17.210 -6.802 1.00 0.35 C ATOM 1691 NZ LYS B 63 1.867 17.653 -5.720 1.00 1.31 N ATOM 0 H LYS B 63 7.034 15.553 -6.770 1.00 0.19 H new ATOM 0 HA LYS B 63 5.204 14.222 -5.059 1.00 0.14 H new ATOM 0 HB2 LYS B 63 5.664 13.820 -8.059 1.00 0.17 H new ATOM 0 HB3 LYS B 63 4.186 13.461 -7.188 1.00 0.17 H new ATOM 0 HG2 LYS B 63 5.427 16.250 -7.393 1.00 0.20 H new ATOM 0 HG3 LYS B 63 4.120 15.676 -8.409 1.00 0.20 H new ATOM 0 HD2 LYS B 63 2.869 15.146 -6.157 1.00 0.40 H new ATOM 0 HD3 LYS B 63 4.073 16.172 -5.403 1.00 0.40 H new ATOM 0 HE2 LYS B 63 3.486 18.011 -7.051 1.00 0.35 H new ATOM 0 HE3 LYS B 63 2.225 16.986 -7.707 1.00 0.35 H new ATOM 0 HZ1 LYS B 63 1.345 18.496 -6.033 1.00 1.31 H new ATOM 0 HZ2 LYS B 63 1.195 16.890 -5.503 1.00 1.31 H new ATOM 0 HZ3 LYS B 63 2.416 17.883 -4.867 1.00 1.31 H new ATOM 1705 N ILE B 64 7.642 12.390 -6.178 1.00 0.11 N ATOM 1706 CA ILE B 64 8.266 11.019 -6.146 1.00 0.11 C ATOM 1707 C ILE B 64 9.619 11.069 -5.416 1.00 0.10 C ATOM 1708 O ILE B 64 10.399 11.981 -5.609 1.00 0.11 O ATOM 1709 CB ILE B 64 8.516 10.545 -7.586 1.00 0.12 C ATOM 1710 CG1 ILE B 64 7.176 10.317 -8.313 1.00 0.15 C ATOM 1711 CG2 ILE B 64 9.363 9.255 -7.600 1.00 0.13 C ATOM 1712 CD1 ILE B 64 6.335 9.197 -7.642 1.00 0.15 C ATOM 0 H ILE B 64 8.266 13.133 -6.493 1.00 0.11 H new ATOM 0 HA ILE B 64 7.592 10.338 -5.626 1.00 0.11 H new ATOM 0 HB ILE B 64 9.072 11.322 -8.111 1.00 0.12 H new ATOM 0 HG12 ILE B 64 6.604 11.245 -8.320 1.00 0.15 H new ATOM 0 HG13 ILE B 64 7.368 10.053 -9.353 1.00 0.15 H new ATOM 0 HG21 ILE B 64 9.527 8.939 -8.630 1.00 0.13 H new ATOM 0 HG22 ILE B 64 10.324 9.445 -7.122 1.00 0.13 H new ATOM 0 HG23 ILE B 64 8.837 8.469 -7.058 1.00 0.13 H new ATOM 0 HD11 ILE B 64 5.399 9.069 -8.186 1.00 0.15 H new ATOM 0 HD12 ILE B 64 6.895 8.262 -7.659 1.00 0.15 H new ATOM 0 HD13 ILE B 64 6.120 9.473 -6.610 1.00 0.15 H new ATOM 1724 N CYS B 65 9.925 10.075 -4.613 1.00 0.09 N ATOM 1725 CA CYS B 65 11.254 10.044 -3.923 1.00 0.10 C ATOM 1726 C CYS B 65 12.178 9.138 -4.750 1.00 0.10 C ATOM 1727 O CYS B 65 11.815 8.034 -5.105 1.00 0.11 O ATOM 1728 CB CYS B 65 11.125 9.476 -2.502 1.00 0.10 C ATOM 1729 SG CYS B 65 9.727 10.232 -1.629 1.00 0.19 S ATOM 0 H CYS B 65 9.312 9.286 -4.407 1.00 0.09 H new ATOM 0 HA CYS B 65 11.652 11.056 -3.843 1.00 0.10 H new ATOM 0 HB2 CYS B 65 10.989 8.396 -2.549 1.00 0.10 H new ATOM 0 HB3 CYS B 65 12.046 9.657 -1.948 1.00 0.10 H new ATOM 1734 N SER B 66 13.350 9.599 -5.093 1.00 0.12 N ATOM 1735 CA SER B 66 14.263 8.764 -5.935 1.00 0.14 C ATOM 1736 C SER B 66 14.990 7.715 -5.074 1.00 0.14 C ATOM 1737 O SER B 66 15.414 7.986 -3.968 1.00 0.15 O ATOM 1738 CB SER B 66 15.301 9.676 -6.588 1.00 0.18 C ATOM 1739 OG SER B 66 14.636 10.637 -7.400 1.00 0.20 O ATOM 0 H SER B 66 13.717 10.514 -4.829 1.00 0.12 H new ATOM 0 HA SER B 66 13.673 8.248 -6.692 1.00 0.14 H new ATOM 0 HB2 SER B 66 15.895 10.177 -5.823 1.00 0.18 H new ATOM 0 HB3 SER B 66 15.991 9.087 -7.192 1.00 0.18 H new ATOM 0 HG SER B 66 15.298 11.225 -7.819 1.00 0.20 H new ATOM 1745 N TRP B 67 15.161 6.522 -5.587 1.00 0.15 N ATOM 1746 CA TRP B 67 15.880 5.466 -4.810 1.00 0.16 C ATOM 1747 C TRP B 67 17.379 5.743 -4.862 1.00 0.19 C ATOM 1748 O TRP B 67 18.160 5.135 -4.157 1.00 0.21 O ATOM 1749 CB TRP B 67 15.595 4.083 -5.407 1.00 0.16 C ATOM 1750 CG TRP B 67 14.174 3.719 -5.133 1.00 0.14 C ATOM 1751 CD1 TRP B 67 13.108 4.442 -5.528 1.00 0.13 C ATOM 1752 CD2 TRP B 67 13.644 2.568 -4.413 1.00 0.14 C ATOM 1753 NE1 TRP B 67 11.956 3.812 -5.103 1.00 0.13 N ATOM 1754 CE2 TRP B 67 12.233 2.656 -4.409 1.00 0.13 C ATOM 1755 CE3 TRP B 67 14.243 1.462 -3.769 1.00 0.16 C ATOM 1756 CZ2 TRP B 67 11.444 1.688 -3.786 1.00 0.14 C ATOM 1757 CZ3 TRP B 67 13.451 0.482 -3.140 1.00 0.17 C ATOM 1758 CH2 TRP B 67 12.052 0.598 -3.148 1.00 0.16 C ATOM 0 H TRP B 67 14.834 6.234 -6.509 1.00 0.15 H new ATOM 0 HA TRP B 67 15.534 5.482 -3.777 1.00 0.16 H new ATOM 0 HB2 TRP B 67 15.781 4.091 -6.481 1.00 0.16 H new ATOM 0 HB3 TRP B 67 16.264 3.340 -4.973 1.00 0.16 H new ATOM 0 HD1 TRP B 67 13.148 5.365 -6.087 1.00 0.13 H new ATOM 0 HE1 TRP B 67 11.014 4.161 -5.281 1.00 0.13 H new ATOM 0 HE3 TRP B 67 15.319 1.367 -3.759 1.00 0.16 H new ATOM 0 HZ2 TRP B 67 10.368 1.778 -3.795 1.00 0.14 H new ATOM 0 HZ3 TRP B 67 13.920 -0.359 -2.651 1.00 0.17 H new ATOM 0 HH2 TRP B 67 11.445 -0.152 -2.663 1.00 0.16 H new ATOM 1769 N ASN B 68 17.789 6.663 -5.689 1.00 0.23 N ATOM 1770 CA ASN B 68 19.237 6.980 -5.783 1.00 0.27 C ATOM 1771 C ASN B 68 19.758 7.320 -4.391 1.00 0.26 C ATOM 1772 O ASN B 68 20.948 7.408 -4.167 1.00 0.30 O ATOM 1773 CB ASN B 68 19.441 8.183 -6.706 1.00 0.34 C ATOM 1774 CG ASN B 68 19.134 7.777 -8.149 1.00 0.40 C ATOM 1775 OD1 ASN B 68 18.650 6.590 -8.391 1.00 0.49 O flip ATOM 1776 ND2 ASN B 68 19.337 8.549 -9.065 1.00 0.40 N flip ATOM 0 H ASN B 68 17.183 7.208 -6.303 1.00 0.23 H new ATOM 0 HA ASN B 68 19.776 6.122 -6.185 1.00 0.27 H new ATOM 0 HB2 ASN B 68 18.791 9.003 -6.401 1.00 0.34 H new ATOM 0 HB3 ASN B 68 20.467 8.544 -6.629 1.00 0.34 H new ATOM 0 HD21 ASN B 68 19.715 9.477 -8.875 1.00 0.40 H new ATOM 0 HD22 ASN B 68 19.129 8.269 -10.024 1.00 0.40 H new ATOM 1783 N VAL B 69 18.875 7.512 -3.449 1.00 0.26 N ATOM 1784 CA VAL B 69 19.333 7.841 -2.074 1.00 0.33 C ATOM 1785 C VAL B 69 20.180 6.695 -1.538 1.00 0.41 C ATOM 1786 O VAL B 69 19.935 5.541 -1.828 1.00 0.49 O ATOM 1787 CB VAL B 69 18.124 8.048 -1.155 1.00 0.45 C ATOM 1788 CG1 VAL B 69 17.357 9.305 -1.589 1.00 0.99 C ATOM 1789 CG2 VAL B 69 17.196 6.821 -1.226 1.00 1.04 C ATOM 0 H VAL B 69 17.864 7.455 -3.573 1.00 0.26 H new ATOM 0 HA VAL B 69 19.923 8.757 -2.103 1.00 0.33 H new ATOM 0 HB VAL B 69 18.470 8.173 -0.129 1.00 0.45 H new ATOM 0 HG11 VAL B 69 16.498 9.451 -0.935 1.00 0.99 H new ATOM 0 HG12 VAL B 69 18.014 10.172 -1.524 1.00 0.99 H new ATOM 0 HG13 VAL B 69 17.014 9.185 -2.617 1.00 0.99 H new ATOM 0 HG21 VAL B 69 16.339 6.975 -0.570 1.00 1.04 H new ATOM 0 HG22 VAL B 69 16.850 6.686 -2.251 1.00 1.04 H new ATOM 0 HG23 VAL B 69 17.742 5.933 -0.907 1.00 1.04 H new ATOM 1799 N ASP B 70 21.169 6.996 -0.752 1.00 0.49 N ATOM 1800 CA ASP B 70 22.008 5.910 -0.192 1.00 0.64 C ATOM 1801 C ASP B 70 21.095 5.003 0.632 1.00 0.76 C ATOM 1802 O ASP B 70 21.267 3.801 0.681 1.00 0.90 O ATOM 1803 CB ASP B 70 23.098 6.513 0.696 1.00 0.74 C ATOM 1804 CG ASP B 70 24.115 7.248 -0.183 1.00 0.77 C ATOM 1805 OD1 ASP B 70 24.880 6.580 -0.859 1.00 1.32 O ATOM 1806 OD2 ASP B 70 24.105 8.469 -0.169 1.00 1.36 O ATOM 0 H ASP B 70 21.432 7.942 -0.474 1.00 0.49 H new ATOM 0 HA ASP B 70 22.490 5.339 -0.986 1.00 0.64 H new ATOM 0 HB2 ASP B 70 22.657 7.202 1.416 1.00 0.74 H new ATOM 0 HB3 ASP B 70 23.593 5.728 1.268 1.00 0.74 H new ATOM 1811 N GLY B 71 20.110 5.580 1.268 1.00 0.77 N ATOM 1812 CA GLY B 71 19.158 4.771 2.080 1.00 0.96 C ATOM 1813 C GLY B 71 19.812 4.360 3.398 1.00 1.62 C ATOM 1814 O GLY B 71 19.808 3.176 3.693 1.00 2.29 O ATOM 1815 OXT GLY B 71 20.302 5.235 4.092 1.00 2.32 O ATOM 0 H GLY B 71 19.924 6.583 1.259 1.00 0.77 H new ATOM 0 HA2 GLY B 71 18.254 5.348 2.277 1.00 0.96 H new ATOM 0 HA3 GLY B 71 18.855 3.884 1.523 1.00 0.96 H new TER 1819 GLY B 71 CONECT 483 1729 CONECT 1729 483 END