USER MOD reduce.3.24.130724 H: found=0, std=0, add=909, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 919 hydrogens (12 hets) HEADER COMPLEX (ELECTRON TRANSPORT/PEPTIDE) 27-FEB-95 1MDI TITLE HIGH RESOLUTION SOLUTION NMR STRUCTURE OF MIXED DISULFIDE TITLE 2 INTERMEDIATE BETWEEN MUTANT HUMAN THIOREDOXIN AND A 13 TITLE 3 RESIDUE PEPTIDE COMPRISING ITS TARGET SITE IN HUMAN NFKB COMPND MOL_ID: 1; COMPND 2 MOLECULE: THIOREDOXIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: TARGET SITE IN HUMAN NFKB; COMPND 7 CHAIN: B; COMPND 8 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 MOL_ID: 2 KEYWDS COMPLEX (ELECTRON TRANSPORT/PEPTIDE) EXPDTA SOLUTION NMR AUTHOR G.M.CLORE,J.QIN,A.M.GRONENBORN REVDAT 3 24-FEB-09 1MDI 1 VERSN REVDAT 2 01-APR-03 1MDI 1 JRNL REVDAT 1 03-JUN-95 1MDI 0 JRNL AUTH J.QIN,G.M.CLORE,W.M.KENNEDY,J.R.HUTH,A.M.GRONENBORN JRNL TITL SOLUTION STRUCTURE OF HUMAN THIOREDOXIN IN A MIXED JRNL TITL 2 DISULFIDE INTERMEDIATE COMPLEX WITH ITS TARGET JRNL TITL 3 PEPTIDE FROM THE TRANSCRIPTION FACTOR NF KAPPA B. JRNL REF STRUCTURE V. 3 289 1995 JRNL REFN ISSN 0969-2126 JRNL PMID 7788295 JRNL DOI 10.1016/S0969-2126(01)00159-9 REMARK 1 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 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 2546 STRUCTURE USEFUL INTERPROTON DISTANCE RESTRAINTS REMARK 3 36 RESTRAINTS FOR 18 BACKBONE H-BONDS REMARK 3 44 RESTRAINTS FOR 6 BOUND WATER MOLECULES REMARK 3 300 TORSION ANGLE RESTRAINTS (104 PHI, 76 PSI, 78 CHI1 REMARK 3 AND 31 CHI2 FOR HUMAN THIOREDOXIN, AND 7 CHI1 AND 4 REMARK 3 CHI2 RESTRAINTS FOR THE NFKB PEPTIDE) REMARK 3 88 HN-HALPHA THREE-BOND COUPLING CONSTANTS REMARK 3 102 13CALPHA AND 97 13CB CHEMICAL SHIFT RESTRAINTS. REMARK 3 REMARK 3 THE BREAKDOWN OF THE INTERPROTON DISTANCE RESTRAINTS IS AS REMARK 3 FOLLOWS: REMARK 3 INTRAMOLECULAR HTRX RESTRAINTS: REMARK 3 503 SEQUENTIAL REMARK 3 437 SHORT RANGE (1 < |I-J|<=5) REMARK 3 727 LONG RANGE (|I-J|>5) REMARK 3 690 INTRARESIDUE REMARK 3 INTRAMOLECULAR PEPTIDE RESTRAINTS: 115 REMARK 3 INTERMOLECULAR HTRX-NFKB: 74 REMARK 3 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. ALL REMARK 3 STRUCTURAL STATISTICS ARE GIVEN IN THE REFERENCE. REMARK 3 REMARK 3 THE STRUCTURE FOUND IN PDB ENTRY 1MDI IS THE RESTRAINED REMARK 3 MINIMIZED AVERAGE STRUCTURE: (SA)R. THIS IS OBTAINED REMARK 3 BY FIRST AVERAGING THE COORDINATES OF THE INDIVIDUAL 60 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. THE REMARK 3 NUMBERS IN THE LAST COLUMN OF THE INDIVIDUAL STRUCTURES REMARK 3 HAVE NO MEANING. REMARK 4 REMARK 4 1MDI 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 PRO A 40 2.66 -66.83 REMARK 500 PHE A 41 -76.17 -118.48 REMARK 500 SER A 90 -168.12 -104.12 REMARK 500 ALA A 92 95.87 -57.57 REMARK 500 ARG B 4 -97.77 -136.44 REMARK 500 TYR B 5 -167.56 -117.31 REMARK 500 GLU B 8 43.23 -82.78 REMARK 500 PRO B 10 23.12 -66.74 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1MDJ RELATED DB: PDB REMARK 900 RELATED ID: 1MDK RELATED DB: PDB REMARK 999 REMARK 999 SEQUENCE REMARK 999 AT POSITION 74 THR WAS FOUND BY WOLMAN ET AL., JOURNAL OF REMARK 999 BIOCHEMISTRY 263, 15506 (1988). DBREF 1MDI A 2 105 UNP P10599 THIO_HUMAN 1 104 DBREF 1MDI B 1 13 UNP P19838 NFKB1_HUMAN 53 65 SEQADV 1MDI ALA A 35 UNP P10599 CYS 34 CONFLICT SEQADV 1MDI ALA A 62 UNP P10599 CYS 61 CONFLICT SEQADV 1MDI ALA A 69 UNP P10599 CYS 68 CONFLICT SEQADV 1MDI ALA A 73 UNP P10599 CYS 72 CONFLICT SEQADV 1MDI 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 PHE ARG PHE ARG TYR VAL CYS GLU GLY PRO SER HIS GLY FORMUL 3 HOH *6(H2 O) 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 7 1555 1555 2.02 CISPEP 1 THR A 74 PRO A 75 0 -1.61 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+ -151:sc= -0.0963 (180deg=-0.739) USER MOD Single : A 3 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0701) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 7 SER OG : rot 180:sc= 0 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= -1.35! K(o=-1.4!,f=-0.031) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 154:sc= -1.05! 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+ -133:sc= -0.801 (180deg=-2.14!) USER MOD Single : A 43 HIS : no HD1:sc= -0.406 X(o=-0.41,f=-0.044) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 83:sc= -0.0731 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.664 K(o=-0.66,f=-1.5) USER MOD Single : A 63 GLN : amide:sc= -1.42 K(o=-1.4,f=-6!) USER MOD Single : A 67 SER OG : rot 90:sc= 1.02 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 THR OG1 : rot 180:sc= -0.73 USER MOD Single : A 76 THR OG1 : rot -52:sc= -1.13 USER MOD Single : A 78 GLN : amide:sc= -5.55! C(o=-5.6!,f=-4.3!) USER MOD Single : A 81 LYS NZ :NH3+ -131:sc= 0.0147 (180deg=0) USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 84 GLN : amide:sc= -1.02 K(o=-1,f=0) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 SER OG : rot 135:sc= 1.16 USER MOD Single : A 93 ASN : amide:sc= -1.06 K(o=-1.1,f=-8.4!) 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 79:sc= 0.168 USER MOD Single : A 102 ASN : amide:sc= -1.87! C(o=-1.9!,f=-1.8!) USER MOD Single : B 1 PHE N :NH3+ -117:sc= 0.078 (180deg=0) USER MOD Single : B 5 TYR OH : rot 0:sc= -1.36 USER MOD Single : B 11 SER OG : rot 180:sc= 0 USER MOD Single : B 12 HIS : no HD1:sc= -0.784! C(o=-0.78!,f=-6.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -7.490 -2.263 8.063 1.00 0.82 N ATOM 2 CA MET A 1 -6.341 -2.183 9.009 1.00 0.49 C ATOM 3 C MET A 1 -5.037 -2.062 8.221 1.00 0.35 C ATOM 4 O MET A 1 -5.006 -2.251 7.021 1.00 0.38 O ATOM 5 CB MET A 1 -6.286 -3.450 9.866 1.00 0.67 C ATOM 6 CG MET A 1 -7.656 -3.717 10.491 1.00 1.10 C ATOM 7 SD MET A 1 -7.561 -5.203 11.522 1.00 2.05 S ATOM 8 CE MET A 1 -9.010 -4.866 12.553 1.00 2.45 C ATOM 0 H1 MET A 1 -8.338 -1.864 8.513 1.00 0.82 H new ATOM 0 H2 MET A 1 -7.269 -1.724 7.202 1.00 0.82 H new ATOM 0 H3 MET A 1 -7.666 -3.257 7.814 1.00 0.82 H new ATOM 0 HA MET A 1 -6.469 -1.311 9.651 1.00 0.49 H new ATOM 0 HB2 MET A 1 -5.984 -4.300 9.254 1.00 0.67 H new ATOM 0 HB3 MET A 1 -5.536 -3.338 10.648 1.00 0.67 H new ATOM 0 HG2 MET A 1 -7.968 -2.863 11.092 1.00 1.10 H new ATOM 0 HG3 MET A 1 -8.406 -3.849 9.711 1.00 1.10 H new ATOM 0 HE1 MET A 1 -9.139 -5.673 13.274 1.00 2.45 H new ATOM 0 HE2 MET A 1 -8.868 -3.925 13.084 1.00 2.45 H new ATOM 0 HE3 MET A 1 -9.897 -4.796 11.923 1.00 2.45 H new ATOM 20 N VAL A 2 -3.957 -1.753 8.891 1.00 0.25 N ATOM 21 CA VAL A 2 -2.640 -1.622 8.198 1.00 0.16 C ATOM 22 C VAL A 2 -1.819 -2.898 8.427 1.00 0.15 C ATOM 23 O VAL A 2 -2.049 -3.631 9.368 1.00 0.18 O ATOM 24 CB VAL A 2 -1.883 -0.413 8.772 1.00 0.22 C ATOM 25 CG1 VAL A 2 -0.534 -0.274 8.049 1.00 0.35 C ATOM 26 CG2 VAL A 2 -2.731 0.884 8.600 1.00 0.24 C ATOM 0 H VAL A 2 -3.931 -1.584 9.897 1.00 0.25 H new ATOM 0 HA VAL A 2 -2.798 -1.478 7.129 1.00 0.16 H new ATOM 0 HB VAL A 2 -1.706 -0.565 9.837 1.00 0.22 H new ATOM 0 HG11 VAL A 2 0.008 0.582 8.451 1.00 0.35 H new ATOM 0 HG12 VAL A 2 0.054 -1.179 8.199 1.00 0.35 H new ATOM 0 HG13 VAL A 2 -0.706 -0.126 6.983 1.00 0.35 H new ATOM 0 HG21 VAL A 2 -2.184 1.733 9.010 1.00 0.24 H new ATOM 0 HG22 VAL A 2 -2.925 1.054 7.541 1.00 0.24 H new ATOM 0 HG23 VAL A 2 -3.678 0.772 9.128 1.00 0.24 H new ATOM 36 N LYS A 3 -0.856 -3.163 7.582 1.00 0.14 N ATOM 37 CA LYS A 3 -0.010 -4.384 7.758 1.00 0.16 C ATOM 38 C LYS A 3 1.383 -4.110 7.200 1.00 0.15 C ATOM 39 O LYS A 3 1.542 -3.692 6.070 1.00 0.18 O ATOM 40 CB LYS A 3 -0.613 -5.574 7.009 1.00 0.20 C ATOM 41 CG LYS A 3 0.191 -6.831 7.353 1.00 0.35 C ATOM 42 CD LYS A 3 -0.441 -8.056 6.685 1.00 0.95 C ATOM 43 CE LYS A 3 0.110 -9.334 7.327 1.00 0.81 C ATOM 44 NZ LYS A 3 -0.578 -9.573 8.628 1.00 1.60 N ATOM 0 H LYS A 3 -0.618 -2.586 6.776 1.00 0.14 H new ATOM 0 HA LYS A 3 0.041 -4.622 8.820 1.00 0.16 H new ATOM 0 HB2 LYS A 3 -1.658 -5.706 7.289 1.00 0.20 H new ATOM 0 HB3 LYS A 3 -0.591 -5.394 5.934 1.00 0.20 H new ATOM 0 HG2 LYS A 3 1.222 -6.716 7.019 1.00 0.35 H new ATOM 0 HG3 LYS A 3 0.220 -6.970 8.434 1.00 0.35 H new ATOM 0 HD2 LYS A 3 -1.525 -8.022 6.792 1.00 0.95 H new ATOM 0 HD3 LYS A 3 -0.225 -8.052 5.617 1.00 0.95 H new ATOM 0 HE2 LYS A 3 -0.043 -10.183 6.661 1.00 0.81 H new ATOM 0 HE3 LYS A 3 1.185 -9.241 7.483 1.00 0.81 H new ATOM 0 HZ1 LYS A 3 -0.373 -10.538 8.957 1.00 1.60 H new ATOM 0 HZ2 LYS A 3 -0.238 -8.887 9.332 1.00 1.60 H new ATOM 0 HZ3 LYS A 3 -1.604 -9.461 8.504 1.00 1.60 H new ATOM 58 N GLN A 4 2.397 -4.335 7.989 1.00 0.17 N ATOM 59 CA GLN A 4 3.789 -4.083 7.519 1.00 0.19 C ATOM 60 C GLN A 4 4.358 -5.352 6.875 1.00 0.16 C ATOM 61 O GLN A 4 4.266 -6.436 7.416 1.00 0.18 O ATOM 62 CB GLN A 4 4.648 -3.672 8.720 1.00 0.26 C ATOM 63 CG GLN A 4 6.134 -3.694 8.340 1.00 0.27 C ATOM 64 CD GLN A 4 6.938 -2.879 9.356 1.00 0.35 C ATOM 65 OE1 GLN A 4 6.628 -2.874 10.531 1.00 0.57 O ATOM 66 NE2 GLN A 4 7.966 -2.184 8.949 1.00 0.55 N ATOM 0 H GLN A 4 2.321 -4.684 8.944 1.00 0.17 H new ATOM 0 HA GLN A 4 3.791 -3.285 6.776 1.00 0.19 H new ATOM 0 HB2 GLN A 4 4.365 -2.674 9.054 1.00 0.26 H new ATOM 0 HB3 GLN A 4 4.468 -4.350 9.554 1.00 0.26 H new ATOM 0 HG2 GLN A 4 6.498 -4.721 8.314 1.00 0.27 H new ATOM 0 HG3 GLN A 4 6.270 -3.282 7.340 1.00 0.27 H new ATOM 0 HE21 GLN A 4 8.226 -2.188 7.963 1.00 0.55 H new ATOM 0 HE22 GLN A 4 8.509 -1.637 9.617 1.00 0.55 H new ATOM 75 N ILE A 5 4.956 -5.210 5.721 1.00 0.15 N ATOM 76 CA ILE A 5 5.556 -6.382 5.012 1.00 0.16 C ATOM 77 C ILE A 5 7.078 -6.291 5.138 1.00 0.20 C ATOM 78 O ILE A 5 7.706 -5.469 4.501 1.00 0.32 O ATOM 79 CB ILE A 5 5.190 -6.305 3.528 1.00 0.20 C ATOM 80 CG1 ILE A 5 3.684 -6.010 3.374 1.00 0.19 C ATOM 81 CG2 ILE A 5 5.572 -7.611 2.803 1.00 0.28 C ATOM 82 CD1 ILE A 5 2.852 -7.005 4.190 1.00 0.19 C ATOM 0 H ILE A 5 5.056 -4.320 5.232 1.00 0.15 H new ATOM 0 HA ILE A 5 5.187 -7.313 5.442 1.00 0.16 H new ATOM 0 HB ILE A 5 5.753 -5.493 3.068 1.00 0.20 H new ATOM 0 HG12 ILE A 5 3.472 -4.993 3.705 1.00 0.19 H new ATOM 0 HG13 ILE A 5 3.402 -6.069 2.323 1.00 0.19 H new ATOM 0 HG21 ILE A 5 5.303 -7.534 1.749 1.00 0.28 H new ATOM 0 HG22 ILE A 5 6.646 -7.776 2.892 1.00 0.28 H new ATOM 0 HG23 ILE A 5 5.038 -8.447 3.254 1.00 0.28 H new ATOM 0 HD11 ILE A 5 1.793 -6.780 4.068 1.00 0.19 H new ATOM 0 HD12 ILE A 5 3.050 -8.018 3.840 1.00 0.19 H new ATOM 0 HD13 ILE A 5 3.121 -6.926 5.243 1.00 0.19 H new ATOM 94 N GLU A 6 7.677 -7.112 5.952 1.00 0.20 N ATOM 95 CA GLU A 6 9.161 -7.054 6.115 1.00 0.25 C ATOM 96 C GLU A 6 9.816 -8.137 5.256 1.00 0.18 C ATOM 97 O GLU A 6 11.021 -8.177 5.107 1.00 0.19 O ATOM 98 CB GLU A 6 9.507 -7.296 7.582 1.00 0.35 C ATOM 99 CG GLU A 6 8.600 -6.444 8.466 1.00 0.63 C ATOM 100 CD GLU A 6 9.012 -6.607 9.930 1.00 1.37 C ATOM 101 OE1 GLU A 6 10.185 -6.839 10.172 1.00 2.04 O ATOM 102 OE2 GLU A 6 8.148 -6.497 10.784 1.00 2.05 O ATOM 0 H GLU A 6 7.206 -7.822 6.513 1.00 0.20 H new ATOM 0 HA GLU A 6 9.527 -6.076 5.801 1.00 0.25 H new ATOM 0 HB2 GLU A 6 9.384 -8.351 7.826 1.00 0.35 H new ATOM 0 HB3 GLU A 6 10.552 -7.046 7.766 1.00 0.35 H new ATOM 0 HG2 GLU A 6 8.669 -5.396 8.173 1.00 0.63 H new ATOM 0 HG3 GLU A 6 7.560 -6.744 8.334 1.00 0.63 H new ATOM 109 N SER A 7 9.035 -9.017 4.689 1.00 0.17 N ATOM 110 CA SER A 7 9.622 -10.095 3.841 1.00 0.17 C ATOM 111 C SER A 7 8.597 -10.562 2.809 1.00 0.16 C ATOM 112 O SER A 7 7.404 -10.512 3.031 1.00 0.16 O ATOM 113 CB SER A 7 10.024 -11.271 4.727 1.00 0.25 C ATOM 114 OG SER A 7 8.890 -11.718 5.458 1.00 0.34 O ATOM 0 H SER A 7 8.019 -9.036 4.776 1.00 0.17 H new ATOM 0 HA SER A 7 10.499 -9.708 3.323 1.00 0.17 H new ATOM 0 HB2 SER A 7 10.420 -12.082 4.116 1.00 0.25 H new ATOM 0 HB3 SER A 7 10.817 -10.971 5.412 1.00 0.25 H new ATOM 0 HG SER A 7 9.145 -12.474 6.027 1.00 0.34 H new ATOM 120 N LYS A 8 9.061 -11.020 1.680 1.00 0.18 N ATOM 121 CA LYS A 8 8.130 -11.500 0.623 1.00 0.20 C ATOM 122 C LYS A 8 7.151 -12.513 1.225 1.00 0.20 C ATOM 123 O LYS A 8 6.067 -12.720 0.721 1.00 0.21 O ATOM 124 CB LYS A 8 8.947 -12.164 -0.490 1.00 0.26 C ATOM 125 CG LYS A 8 8.105 -12.295 -1.764 1.00 0.33 C ATOM 126 CD LYS A 8 9.008 -12.705 -2.942 1.00 0.50 C ATOM 127 CE LYS A 8 8.177 -13.351 -4.073 1.00 0.76 C ATOM 128 NZ LYS A 8 8.404 -14.824 -4.065 1.00 1.71 N ATOM 0 H LYS A 8 10.051 -11.082 1.443 1.00 0.18 H new ATOM 0 HA LYS A 8 7.566 -10.662 0.214 1.00 0.20 H new ATOM 0 HB2 LYS A 8 9.840 -11.574 -0.696 1.00 0.26 H new ATOM 0 HB3 LYS A 8 9.283 -13.149 -0.165 1.00 0.26 H new ATOM 0 HG2 LYS A 8 7.321 -13.038 -1.619 1.00 0.33 H new ATOM 0 HG3 LYS A 8 7.611 -11.349 -1.984 1.00 0.33 H new ATOM 0 HD2 LYS A 8 9.533 -11.830 -3.325 1.00 0.50 H new ATOM 0 HD3 LYS A 8 9.767 -13.407 -2.597 1.00 0.50 H new ATOM 0 HE2 LYS A 8 7.118 -13.133 -3.933 1.00 0.76 H new ATOM 0 HE3 LYS A 8 8.464 -12.932 -5.037 1.00 0.76 H new ATOM 0 HZ1 LYS A 8 7.847 -15.265 -4.824 1.00 1.71 H new ATOM 0 HZ2 LYS A 8 9.414 -15.020 -4.217 1.00 1.71 H new ATOM 0 HZ3 LYS A 8 8.110 -15.216 -3.148 1.00 1.71 H new ATOM 142 N THR A 9 7.527 -13.152 2.297 1.00 0.23 N ATOM 143 CA THR A 9 6.615 -14.150 2.924 1.00 0.26 C ATOM 144 C THR A 9 5.335 -13.458 3.399 1.00 0.22 C ATOM 145 O THR A 9 4.238 -13.909 3.134 1.00 0.21 O ATOM 146 CB THR A 9 7.311 -14.803 4.113 1.00 0.32 C ATOM 147 OG1 THR A 9 8.575 -15.307 3.704 1.00 0.37 O ATOM 148 CG2 THR A 9 6.448 -15.948 4.647 1.00 0.42 C ATOM 0 H THR A 9 8.424 -13.027 2.766 1.00 0.23 H new ATOM 0 HA THR A 9 6.360 -14.912 2.188 1.00 0.26 H new ATOM 0 HB THR A 9 7.455 -14.063 4.901 1.00 0.32 H new ATOM 0 HG1 THR A 9 9.023 -15.725 4.468 1.00 0.37 H new ATOM 0 HG21 THR A 9 6.947 -16.414 5.497 1.00 0.42 H new ATOM 0 HG22 THR A 9 5.481 -15.558 4.963 1.00 0.42 H new ATOM 0 HG23 THR A 9 6.301 -16.689 3.862 1.00 0.42 H new ATOM 156 N ALA A 10 5.467 -12.369 4.104 1.00 0.21 N ATOM 157 CA ALA A 10 4.261 -11.650 4.604 1.00 0.19 C ATOM 158 C ALA A 10 3.534 -10.988 3.423 1.00 0.16 C ATOM 159 O ALA A 10 2.361 -10.682 3.500 1.00 0.14 O ATOM 160 CB ALA A 10 4.691 -10.595 5.649 1.00 0.21 C ATOM 0 H ALA A 10 6.360 -11.945 4.356 1.00 0.21 H new ATOM 0 HA ALA A 10 3.577 -12.352 5.081 1.00 0.19 H new ATOM 0 HB1 ALA A 10 3.811 -10.067 6.017 1.00 0.21 H new ATOM 0 HB2 ALA A 10 5.191 -11.090 6.481 1.00 0.21 H new ATOM 0 HB3 ALA A 10 5.374 -9.883 5.187 1.00 0.21 H new ATOM 166 N PHE A 11 4.219 -10.767 2.331 1.00 0.17 N ATOM 167 CA PHE A 11 3.555 -10.129 1.158 1.00 0.16 C ATOM 168 C PHE A 11 2.395 -11.003 0.690 1.00 0.15 C ATOM 169 O PHE A 11 1.246 -10.635 0.807 1.00 0.14 O ATOM 170 CB PHE A 11 4.554 -9.969 0.006 1.00 0.20 C ATOM 171 CG PHE A 11 3.848 -9.372 -1.193 1.00 0.22 C ATOM 172 CD1 PHE A 11 3.408 -8.035 -1.157 1.00 0.24 C ATOM 173 CD2 PHE A 11 3.633 -10.152 -2.348 1.00 0.27 C ATOM 174 CE1 PHE A 11 2.754 -7.477 -2.273 1.00 0.29 C ATOM 175 CE2 PHE A 11 2.979 -9.594 -3.463 1.00 0.32 C ATOM 176 CZ PHE A 11 2.539 -8.257 -3.426 1.00 0.33 C ATOM 0 H PHE A 11 5.204 -11.000 2.202 1.00 0.17 H new ATOM 0 HA PHE A 11 3.186 -9.147 1.455 1.00 0.16 H new ATOM 0 HB2 PHE A 11 5.380 -9.327 0.313 1.00 0.20 H new ATOM 0 HB3 PHE A 11 4.983 -10.937 -0.255 1.00 0.20 H new ATOM 0 HD1 PHE A 11 3.572 -7.437 -0.273 1.00 0.24 H new ATOM 0 HD2 PHE A 11 3.970 -11.178 -2.377 1.00 0.27 H new ATOM 0 HE1 PHE A 11 2.417 -6.451 -2.245 1.00 0.29 H new ATOM 0 HE2 PHE A 11 2.815 -10.192 -4.347 1.00 0.32 H new ATOM 0 HZ PHE A 11 2.037 -7.830 -4.281 1.00 0.33 H new ATOM 186 N GLN A 12 2.690 -12.153 0.152 1.00 0.18 N ATOM 187 CA GLN A 12 1.605 -13.046 -0.341 1.00 0.19 C ATOM 188 C GLN A 12 0.598 -13.306 0.780 1.00 0.15 C ATOM 189 O GLN A 12 -0.598 -13.238 0.576 1.00 0.14 O ATOM 190 CB GLN A 12 2.207 -14.373 -0.808 1.00 0.24 C ATOM 191 CG GLN A 12 3.433 -14.097 -1.683 1.00 0.79 C ATOM 192 CD GLN A 12 3.921 -15.399 -2.329 1.00 1.34 C ATOM 193 OE1 GLN A 12 5.084 -15.526 -2.654 1.00 2.08 O ATOM 194 NE2 GLN A 12 3.078 -16.376 -2.535 1.00 1.90 N ATOM 0 H GLN A 12 3.637 -12.514 0.032 1.00 0.18 H new ATOM 0 HA GLN A 12 1.095 -12.565 -1.176 1.00 0.19 H new ATOM 0 HB2 GLN A 12 2.490 -14.979 0.053 1.00 0.24 H new ATOM 0 HB3 GLN A 12 1.467 -14.943 -1.370 1.00 0.24 H new ATOM 0 HG2 GLN A 12 3.182 -13.370 -2.455 1.00 0.79 H new ATOM 0 HG3 GLN A 12 4.229 -13.660 -1.080 1.00 0.79 H new ATOM 0 HE21 GLN A 12 2.100 -16.272 -2.263 1.00 1.90 H new ATOM 0 HE22 GLN A 12 3.398 -17.243 -2.968 1.00 1.90 H new ATOM 203 N GLU A 13 1.063 -13.603 1.961 1.00 0.16 N ATOM 204 CA GLU A 13 0.119 -13.864 3.080 1.00 0.15 C ATOM 205 C GLU A 13 -0.772 -12.639 3.296 1.00 0.12 C ATOM 206 O GLU A 13 -1.938 -12.761 3.615 1.00 0.13 O ATOM 207 CB GLU A 13 0.910 -14.159 4.359 1.00 0.18 C ATOM 208 CG GLU A 13 1.591 -15.542 4.271 1.00 0.25 C ATOM 209 CD GLU A 13 1.803 -16.111 5.679 1.00 1.17 C ATOM 210 OE1 GLU A 13 2.671 -15.612 6.375 1.00 1.90 O ATOM 211 OE2 GLU A 13 1.091 -17.036 6.035 1.00 1.96 O ATOM 0 H GLU A 13 2.052 -13.676 2.198 1.00 0.16 H new ATOM 0 HA GLU A 13 -0.505 -14.724 2.835 1.00 0.15 H new ATOM 0 HB2 GLU A 13 1.663 -13.386 4.514 1.00 0.18 H new ATOM 0 HB3 GLU A 13 0.243 -14.131 5.220 1.00 0.18 H new ATOM 0 HG2 GLU A 13 0.976 -16.223 3.683 1.00 0.25 H new ATOM 0 HG3 GLU A 13 2.548 -15.453 3.757 1.00 0.25 H new ATOM 218 N ALA A 14 -0.243 -11.457 3.120 1.00 0.11 N ATOM 219 CA ALA A 14 -1.081 -10.240 3.314 1.00 0.12 C ATOM 220 C ALA A 14 -2.249 -10.278 2.325 1.00 0.11 C ATOM 221 O ALA A 14 -3.384 -10.020 2.675 1.00 0.13 O ATOM 222 CB ALA A 14 -0.235 -8.991 3.059 1.00 0.13 C ATOM 0 H ALA A 14 0.726 -11.283 2.852 1.00 0.11 H new ATOM 0 HA ALA A 14 -1.462 -10.213 4.335 1.00 0.12 H new ATOM 0 HB1 ALA A 14 -0.848 -8.101 3.201 1.00 0.13 H new ATOM 0 HB2 ALA A 14 0.602 -8.970 3.757 1.00 0.13 H new ATOM 0 HB3 ALA A 14 0.145 -9.011 2.037 1.00 0.13 H new ATOM 228 N LEU A 15 -1.976 -10.607 1.092 1.00 0.11 N ATOM 229 CA LEU A 15 -3.061 -10.674 0.069 1.00 0.12 C ATOM 230 C LEU A 15 -4.033 -11.801 0.428 1.00 0.12 C ATOM 231 O LEU A 15 -5.235 -11.650 0.338 1.00 0.13 O ATOM 232 CB LEU A 15 -2.452 -10.943 -1.312 1.00 0.14 C ATOM 233 CG LEU A 15 -1.172 -10.116 -1.489 1.00 0.16 C ATOM 234 CD1 LEU A 15 -0.616 -10.314 -2.909 1.00 0.20 C ATOM 235 CD2 LEU A 15 -1.485 -8.632 -1.256 1.00 0.17 C ATOM 0 H LEU A 15 -1.043 -10.834 0.746 1.00 0.11 H new ATOM 0 HA LEU A 15 -3.597 -9.725 0.048 1.00 0.12 H new ATOM 0 HB2 LEU A 15 -2.227 -12.004 -1.419 1.00 0.14 H new ATOM 0 HB3 LEU A 15 -3.170 -10.689 -2.091 1.00 0.14 H new ATOM 0 HG LEU A 15 -0.426 -10.446 -0.766 1.00 0.16 H new ATOM 0 HD11 LEU A 15 0.293 -9.725 -3.029 1.00 0.20 H new ATOM 0 HD12 LEU A 15 -0.388 -11.368 -3.067 1.00 0.20 H new ATOM 0 HD13 LEU A 15 -1.358 -9.990 -3.639 1.00 0.20 H new ATOM 0 HD21 LEU A 15 -0.576 -8.044 -1.382 1.00 0.17 H new ATOM 0 HD22 LEU A 15 -2.234 -8.301 -1.976 1.00 0.17 H new ATOM 0 HD23 LEU A 15 -1.868 -8.495 -0.245 1.00 0.17 H new ATOM 247 N ASP A 16 -3.520 -12.932 0.827 1.00 0.14 N ATOM 248 CA ASP A 16 -4.412 -14.071 1.185 1.00 0.17 C ATOM 249 C ASP A 16 -5.255 -13.704 2.408 1.00 0.17 C ATOM 250 O ASP A 16 -6.422 -14.032 2.489 1.00 0.20 O ATOM 251 CB ASP A 16 -3.560 -15.302 1.504 1.00 0.20 C ATOM 252 CG ASP A 16 -4.472 -16.504 1.757 1.00 0.29 C ATOM 253 OD1 ASP A 16 -5.169 -16.898 0.837 1.00 1.10 O ATOM 254 OD2 ASP A 16 -4.457 -17.010 2.867 1.00 1.14 O ATOM 0 H ASP A 16 -2.521 -13.117 0.921 1.00 0.14 H new ATOM 0 HA ASP A 16 -5.073 -14.290 0.346 1.00 0.17 H new ATOM 0 HB2 ASP A 16 -2.884 -15.514 0.676 1.00 0.20 H new ATOM 0 HB3 ASP A 16 -2.941 -15.111 2.381 1.00 0.20 H new ATOM 259 N ALA A 17 -4.673 -13.035 3.366 1.00 0.19 N ATOM 260 CA ALA A 17 -5.441 -12.659 4.587 1.00 0.23 C ATOM 261 C ALA A 17 -6.305 -11.425 4.306 1.00 0.21 C ATOM 262 O ALA A 17 -7.200 -11.102 5.063 1.00 0.23 O ATOM 263 CB ALA A 17 -4.465 -12.349 5.723 1.00 0.29 C ATOM 0 H ALA A 17 -3.699 -12.733 3.356 1.00 0.19 H new ATOM 0 HA ALA A 17 -6.088 -13.489 4.872 1.00 0.23 H new ATOM 0 HB1 ALA A 17 -5.024 -12.074 6.618 1.00 0.29 H new ATOM 0 HB2 ALA A 17 -3.858 -13.230 5.931 1.00 0.29 H new ATOM 0 HB3 ALA A 17 -3.817 -11.522 5.431 1.00 0.29 H new ATOM 269 N ALA A 18 -6.049 -10.730 3.231 1.00 0.19 N ATOM 270 CA ALA A 18 -6.864 -9.519 2.921 1.00 0.20 C ATOM 271 C ALA A 18 -8.294 -9.947 2.563 1.00 0.20 C ATOM 272 O ALA A 18 -9.204 -9.143 2.543 1.00 0.24 O ATOM 273 CB ALA A 18 -6.220 -8.760 1.745 1.00 0.19 C ATOM 0 H ALA A 18 -5.315 -10.946 2.557 1.00 0.19 H new ATOM 0 HA ALA A 18 -6.900 -8.861 3.789 1.00 0.20 H new ATOM 0 HB1 ALA A 18 -6.813 -7.874 1.515 1.00 0.19 H new ATOM 0 HB2 ALA A 18 -5.208 -8.459 2.017 1.00 0.19 H new ATOM 0 HB3 ALA A 18 -6.183 -9.409 0.870 1.00 0.19 H new ATOM 279 N GLY A 19 -8.498 -11.206 2.292 1.00 0.19 N ATOM 280 CA GLY A 19 -9.870 -11.683 1.949 1.00 0.22 C ATOM 281 C GLY A 19 -10.214 -11.312 0.502 1.00 0.21 C ATOM 282 O GLY A 19 -9.671 -11.862 -0.436 1.00 0.31 O ATOM 0 H GLY A 19 -7.776 -11.926 2.293 1.00 0.19 H new ATOM 0 HA2 GLY A 19 -9.930 -12.764 2.079 1.00 0.22 H new ATOM 0 HA3 GLY A 19 -10.598 -11.239 2.629 1.00 0.22 H new ATOM 286 N ASP A 20 -11.127 -10.390 0.318 1.00 0.18 N ATOM 287 CA ASP A 20 -11.537 -9.976 -1.063 1.00 0.17 C ATOM 288 C ASP A 20 -11.623 -8.445 -1.124 1.00 0.14 C ATOM 289 O ASP A 20 -11.929 -7.875 -2.153 1.00 0.14 O ATOM 290 CB ASP A 20 -12.927 -10.588 -1.373 1.00 0.20 C ATOM 291 CG ASP A 20 -12.795 -11.844 -2.246 1.00 1.38 C ATOM 292 OD1 ASP A 20 -11.714 -12.408 -2.287 1.00 2.16 O ATOM 293 OD2 ASP A 20 -13.783 -12.219 -2.858 1.00 2.18 O ATOM 0 H ASP A 20 -11.611 -9.901 1.071 1.00 0.18 H new ATOM 0 HA ASP A 20 -10.808 -10.326 -1.794 1.00 0.17 H new ATOM 0 HB2 ASP A 20 -13.433 -10.841 -0.441 1.00 0.20 H new ATOM 0 HB3 ASP A 20 -13.547 -9.851 -1.883 1.00 0.20 H new ATOM 298 N LYS A 21 -11.367 -7.774 -0.036 1.00 0.13 N ATOM 299 CA LYS A 21 -11.451 -6.289 -0.053 1.00 0.12 C ATOM 300 C LYS A 21 -10.308 -5.721 -0.887 1.00 0.11 C ATOM 301 O LYS A 21 -9.367 -6.411 -1.224 1.00 0.12 O ATOM 302 CB LYS A 21 -11.360 -5.760 1.377 1.00 0.14 C ATOM 303 CG LYS A 21 -12.685 -6.022 2.092 1.00 0.26 C ATOM 304 CD LYS A 21 -12.512 -5.815 3.599 1.00 0.21 C ATOM 305 CE LYS A 21 -13.886 -5.670 4.273 1.00 0.60 C ATOM 306 NZ LYS A 21 -13.834 -6.279 5.632 1.00 1.26 N ATOM 0 H LYS A 21 -11.105 -8.187 0.859 1.00 0.13 H new ATOM 0 HA LYS A 21 -12.400 -5.983 -0.492 1.00 0.12 H new ATOM 0 HB2 LYS A 21 -10.543 -6.249 1.908 1.00 0.14 H new ATOM 0 HB3 LYS A 21 -11.141 -4.692 1.370 1.00 0.14 H new ATOM 0 HG2 LYS A 21 -13.454 -5.351 1.710 1.00 0.26 H new ATOM 0 HG3 LYS A 21 -13.022 -7.039 1.892 1.00 0.26 H new ATOM 0 HD2 LYS A 21 -11.974 -6.659 4.031 1.00 0.21 H new ATOM 0 HD3 LYS A 21 -11.911 -4.925 3.785 1.00 0.21 H new ATOM 0 HE2 LYS A 21 -14.160 -4.617 4.344 1.00 0.60 H new ATOM 0 HE3 LYS A 21 -14.652 -6.159 3.672 1.00 0.60 H new ATOM 0 HZ1 LYS A 21 -14.762 -6.183 6.091 1.00 1.26 H new ATOM 0 HZ2 LYS A 21 -13.590 -7.287 5.552 1.00 1.26 H new ATOM 0 HZ3 LYS A 21 -13.113 -5.793 6.203 1.00 1.26 H new ATOM 320 N LEU A 22 -10.385 -4.466 -1.226 1.00 0.10 N ATOM 321 CA LEU A 22 -9.309 -3.855 -2.042 1.00 0.10 C ATOM 322 C LEU A 22 -7.999 -3.923 -1.241 1.00 0.09 C ATOM 323 O LEU A 22 -8.012 -4.117 -0.042 1.00 0.10 O ATOM 324 CB LEU A 22 -9.690 -2.386 -2.344 1.00 0.11 C ATOM 325 CG LEU A 22 -9.459 -2.016 -3.819 1.00 0.14 C ATOM 326 CD1 LEU A 22 -9.703 -0.511 -3.976 1.00 0.17 C ATOM 327 CD2 LEU A 22 -8.018 -2.332 -4.251 1.00 0.16 C ATOM 0 H LEU A 22 -11.148 -3.839 -0.972 1.00 0.10 H new ATOM 0 HA LEU A 22 -9.180 -4.386 -2.985 1.00 0.10 H new ATOM 0 HB2 LEU A 22 -10.738 -2.225 -2.091 1.00 0.11 H new ATOM 0 HB3 LEU A 22 -9.103 -1.723 -1.709 1.00 0.11 H new ATOM 0 HG LEU A 22 -10.139 -2.596 -4.442 1.00 0.14 H new ATOM 0 HD11 LEU A 22 -9.545 -0.223 -5.015 1.00 0.17 H new ATOM 0 HD12 LEU A 22 -10.727 -0.276 -3.686 1.00 0.17 H new ATOM 0 HD13 LEU A 22 -9.010 0.038 -3.338 1.00 0.17 H new ATOM 0 HD21 LEU A 22 -7.884 -2.060 -5.298 1.00 0.16 H new ATOM 0 HD22 LEU A 22 -7.321 -1.763 -3.636 1.00 0.16 H new ATOM 0 HD23 LEU A 22 -7.826 -3.398 -4.125 1.00 0.16 H new ATOM 339 N VAL A 23 -6.873 -3.761 -1.885 1.00 0.08 N ATOM 340 CA VAL A 23 -5.573 -3.815 -1.146 1.00 0.08 C ATOM 341 C VAL A 23 -4.593 -2.822 -1.771 1.00 0.08 C ATOM 342 O VAL A 23 -4.027 -3.072 -2.817 1.00 0.09 O ATOM 343 CB VAL A 23 -4.990 -5.228 -1.237 1.00 0.09 C ATOM 344 CG1 VAL A 23 -3.831 -5.371 -0.247 1.00 0.11 C ATOM 345 CG2 VAL A 23 -6.077 -6.252 -0.900 1.00 0.11 C ATOM 0 H VAL A 23 -6.795 -3.594 -2.888 1.00 0.08 H new ATOM 0 HA VAL A 23 -5.739 -3.557 -0.100 1.00 0.08 H new ATOM 0 HB VAL A 23 -4.625 -5.403 -2.249 1.00 0.09 H new ATOM 0 HG11 VAL A 23 -3.418 -6.377 -0.314 1.00 0.11 H new ATOM 0 HG12 VAL A 23 -3.056 -4.644 -0.487 1.00 0.11 H new ATOM 0 HG13 VAL A 23 -4.193 -5.194 0.766 1.00 0.11 H new ATOM 0 HG21 VAL A 23 -5.662 -7.258 -0.965 1.00 0.11 H new ATOM 0 HG22 VAL A 23 -6.443 -6.075 0.111 1.00 0.11 H new ATOM 0 HG23 VAL A 23 -6.901 -6.153 -1.606 1.00 0.11 H new ATOM 355 N VAL A 24 -4.380 -1.696 -1.130 1.00 0.08 N ATOM 356 CA VAL A 24 -3.428 -0.678 -1.674 1.00 0.08 C ATOM 357 C VAL A 24 -2.115 -0.776 -0.901 1.00 0.09 C ATOM 358 O VAL A 24 -2.099 -0.802 0.314 1.00 0.12 O ATOM 359 CB VAL A 24 -4.028 0.730 -1.515 1.00 0.10 C ATOM 360 CG1 VAL A 24 -3.273 1.767 -2.399 1.00 0.11 C ATOM 361 CG2 VAL A 24 -5.512 0.678 -1.900 1.00 0.13 C ATOM 0 H VAL A 24 -4.827 -1.439 -0.250 1.00 0.08 H new ATOM 0 HA VAL A 24 -3.247 -0.863 -2.733 1.00 0.08 H new ATOM 0 HB VAL A 24 -3.924 1.049 -0.478 1.00 0.10 H new ATOM 0 HG11 VAL A 24 -3.719 2.752 -2.266 1.00 0.11 H new ATOM 0 HG12 VAL A 24 -2.224 1.801 -2.105 1.00 0.11 H new ATOM 0 HG13 VAL A 24 -3.346 1.474 -3.446 1.00 0.11 H new ATOM 0 HG21 VAL A 24 -5.951 1.670 -1.792 1.00 0.13 H new ATOM 0 HG22 VAL A 24 -5.608 0.349 -2.935 1.00 0.13 H new ATOM 0 HG23 VAL A 24 -6.033 -0.022 -1.247 1.00 0.13 H new ATOM 371 N VAL A 25 -1.015 -0.847 -1.602 1.00 0.08 N ATOM 372 CA VAL A 25 0.316 -0.961 -0.931 1.00 0.08 C ATOM 373 C VAL A 25 1.067 0.356 -1.062 1.00 0.09 C ATOM 374 O VAL A 25 1.011 1.008 -2.082 1.00 0.13 O ATOM 375 CB VAL A 25 1.128 -2.062 -1.617 1.00 0.09 C ATOM 376 CG1 VAL A 25 2.308 -2.457 -0.733 1.00 0.11 C ATOM 377 CG2 VAL A 25 0.232 -3.275 -1.868 1.00 0.10 C ATOM 0 H VAL A 25 -0.980 -0.831 -2.621 1.00 0.08 H new ATOM 0 HA VAL A 25 0.173 -1.199 0.123 1.00 0.08 H new ATOM 0 HB VAL A 25 1.508 -1.694 -2.570 1.00 0.09 H new ATOM 0 HG11 VAL A 25 2.884 -3.241 -1.224 1.00 0.11 H new ATOM 0 HG12 VAL A 25 2.945 -1.588 -0.567 1.00 0.11 H new ATOM 0 HG13 VAL A 25 1.938 -2.824 0.225 1.00 0.11 H new ATOM 0 HG21 VAL A 25 0.810 -4.059 -2.357 1.00 0.10 H new ATOM 0 HG22 VAL A 25 -0.153 -3.646 -0.918 1.00 0.10 H new ATOM 0 HG23 VAL A 25 -0.601 -2.986 -2.509 1.00 0.10 H new ATOM 387 N ASP A 26 1.783 0.740 -0.041 1.00 0.09 N ATOM 388 CA ASP A 26 2.566 2.010 -0.091 1.00 0.11 C ATOM 389 C ASP A 26 4.055 1.673 -0.071 1.00 0.10 C ATOM 390 O ASP A 26 4.625 1.405 0.968 1.00 0.10 O ATOM 391 CB ASP A 26 2.220 2.870 1.128 1.00 0.13 C ATOM 392 CG ASP A 26 3.138 4.095 1.168 1.00 0.18 C ATOM 393 OD1 ASP A 26 3.166 4.823 0.189 1.00 1.09 O ATOM 394 OD2 ASP A 26 3.797 4.284 2.177 1.00 1.08 O ATOM 0 H ASP A 26 1.860 0.224 0.835 1.00 0.09 H new ATOM 0 HA ASP A 26 2.323 2.560 -1.000 1.00 0.11 H new ATOM 0 HB2 ASP A 26 1.178 3.185 1.080 1.00 0.13 H new ATOM 0 HB3 ASP A 26 2.335 2.287 2.042 1.00 0.13 H new ATOM 399 N PHE A 27 4.695 1.693 -1.206 1.00 0.11 N ATOM 400 CA PHE A 27 6.148 1.383 -1.238 1.00 0.12 C ATOM 401 C PHE A 27 6.901 2.661 -0.881 1.00 0.13 C ATOM 402 O PHE A 27 7.398 3.365 -1.739 1.00 0.16 O ATOM 403 CB PHE A 27 6.545 0.936 -2.646 1.00 0.14 C ATOM 404 CG PHE A 27 6.132 -0.502 -2.882 1.00 0.13 C ATOM 405 CD1 PHE A 27 4.797 -0.819 -3.205 1.00 0.14 C ATOM 406 CD2 PHE A 27 7.093 -1.526 -2.795 1.00 0.15 C ATOM 407 CE1 PHE A 27 4.427 -2.160 -3.438 1.00 0.14 C ATOM 408 CE2 PHE A 27 6.724 -2.863 -3.028 1.00 0.16 C ATOM 409 CZ PHE A 27 5.391 -3.181 -3.350 1.00 0.15 C ATOM 0 H PHE A 27 4.275 1.910 -2.110 1.00 0.11 H new ATOM 0 HA PHE A 27 6.386 0.585 -0.534 1.00 0.12 H new ATOM 0 HB2 PHE A 27 6.073 1.582 -3.386 1.00 0.14 H new ATOM 0 HB3 PHE A 27 7.623 1.037 -2.776 1.00 0.14 H new ATOM 0 HD1 PHE A 27 4.057 -0.035 -3.274 1.00 0.14 H new ATOM 0 HD2 PHE A 27 8.116 -1.285 -2.549 1.00 0.15 H new ATOM 0 HE1 PHE A 27 3.404 -2.403 -3.684 1.00 0.14 H new ATOM 0 HE2 PHE A 27 7.464 -3.647 -2.960 1.00 0.16 H new ATOM 0 HZ PHE A 27 5.109 -4.208 -3.529 1.00 0.15 H new ATOM 419 N SER A 28 6.963 2.968 0.391 1.00 0.14 N ATOM 420 CA SER A 28 7.659 4.207 0.856 1.00 0.16 C ATOM 421 C SER A 28 8.902 3.828 1.657 1.00 0.23 C ATOM 422 O SER A 28 8.958 2.786 2.280 1.00 0.63 O ATOM 423 CB SER A 28 6.711 4.997 1.755 1.00 0.15 C ATOM 424 OG SER A 28 5.581 5.412 0.998 1.00 0.15 O ATOM 0 H SER A 28 6.555 2.404 1.137 1.00 0.14 H new ATOM 0 HA SER A 28 7.951 4.808 -0.005 1.00 0.16 H new ATOM 0 HB2 SER A 28 6.393 4.382 2.597 1.00 0.15 H new ATOM 0 HB3 SER A 28 7.224 5.865 2.170 1.00 0.15 H new ATOM 0 HG SER A 28 4.815 5.540 1.596 1.00 0.15 H new ATOM 430 N ALA A 29 9.899 4.672 1.654 1.00 0.21 N ATOM 431 CA ALA A 29 11.142 4.375 2.425 1.00 0.17 C ATOM 432 C ALA A 29 11.075 5.081 3.782 1.00 0.15 C ATOM 433 O ALA A 29 10.769 6.253 3.870 1.00 0.15 O ATOM 434 CB ALA A 29 12.351 4.877 1.639 1.00 0.18 C ATOM 0 H ALA A 29 9.906 5.558 1.149 1.00 0.21 H new ATOM 0 HA ALA A 29 11.234 3.300 2.583 1.00 0.17 H new ATOM 0 HB1 ALA A 29 13.262 4.663 2.197 1.00 0.18 H new ATOM 0 HB2 ALA A 29 12.391 4.374 0.673 1.00 0.18 H new ATOM 0 HB3 ALA A 29 12.264 5.953 1.485 1.00 0.18 H new ATOM 440 N THR A 30 11.347 4.369 4.840 1.00 0.17 N ATOM 441 CA THR A 30 11.286 4.984 6.199 1.00 0.20 C ATOM 442 C THR A 30 12.400 6.024 6.379 1.00 0.18 C ATOM 443 O THR A 30 12.293 6.920 7.192 1.00 0.19 O ATOM 444 CB THR A 30 11.447 3.885 7.254 1.00 0.24 C ATOM 445 OG1 THR A 30 11.456 4.471 8.548 1.00 0.30 O ATOM 446 CG2 THR A 30 12.761 3.135 7.022 1.00 0.27 C ATOM 0 H THR A 30 11.610 3.384 4.824 1.00 0.17 H new ATOM 0 HA THR A 30 10.324 5.483 6.314 1.00 0.20 H new ATOM 0 HB THR A 30 10.615 3.185 7.177 1.00 0.24 H new ATOM 0 HG1 THR A 30 11.557 3.769 9.224 1.00 0.30 H new ATOM 0 HG21 THR A 30 12.872 2.354 7.774 1.00 0.27 H new ATOM 0 HG22 THR A 30 12.752 2.684 6.030 1.00 0.27 H new ATOM 0 HG23 THR A 30 13.596 3.832 7.097 1.00 0.27 H new ATOM 454 N TRP A 31 13.478 5.903 5.650 1.00 0.17 N ATOM 455 CA TRP A 31 14.605 6.875 5.811 1.00 0.17 C ATOM 456 C TRP A 31 14.427 8.077 4.878 1.00 0.16 C ATOM 457 O TRP A 31 15.063 9.099 5.047 1.00 0.19 O ATOM 458 CB TRP A 31 15.921 6.172 5.475 1.00 0.19 C ATOM 459 CG TRP A 31 15.966 5.852 4.017 1.00 0.18 C ATOM 460 CD1 TRP A 31 15.583 4.678 3.467 1.00 0.21 C ATOM 461 CD2 TRP A 31 16.404 6.699 2.920 1.00 0.20 C ATOM 462 NE1 TRP A 31 15.776 4.742 2.097 1.00 0.22 N ATOM 463 CE2 TRP A 31 16.274 5.970 1.708 1.00 0.22 C ATOM 464 CE3 TRP A 31 16.901 8.020 2.857 1.00 0.24 C ATOM 465 CZ2 TRP A 31 16.628 6.532 0.473 1.00 0.26 C ATOM 466 CZ3 TRP A 31 17.257 8.591 1.618 1.00 0.30 C ATOM 467 CH2 TRP A 31 17.120 7.849 0.427 1.00 0.30 C ATOM 0 H TRP A 31 13.629 5.176 4.951 1.00 0.17 H new ATOM 0 HA TRP A 31 14.614 7.232 6.841 1.00 0.17 H new ATOM 0 HB2 TRP A 31 16.763 6.810 5.743 1.00 0.19 H new ATOM 0 HB3 TRP A 31 16.015 5.257 6.060 1.00 0.19 H new ATOM 0 HD1 TRP A 31 15.191 3.829 4.007 1.00 0.21 H new ATOM 0 HE1 TRP A 31 15.575 3.976 1.454 1.00 0.22 H new ATOM 0 HE3 TRP A 31 17.009 8.596 3.764 1.00 0.24 H new ATOM 0 HZ2 TRP A 31 16.524 5.958 -0.436 1.00 0.26 H new ATOM 0 HZ3 TRP A 31 17.636 9.601 1.581 1.00 0.30 H new ATOM 0 HH2 TRP A 31 17.393 8.291 -0.520 1.00 0.30 H new ATOM 478 N CYS A 32 13.587 7.963 3.885 1.00 0.13 N ATOM 479 CA CYS A 32 13.393 9.098 2.933 1.00 0.14 C ATOM 480 C CYS A 32 12.195 9.945 3.377 1.00 0.15 C ATOM 481 O CYS A 32 11.108 9.448 3.597 1.00 0.24 O ATOM 482 CB CYS A 32 13.163 8.529 1.531 1.00 0.14 C ATOM 483 SG CYS A 32 13.632 9.759 0.288 1.00 0.17 S ATOM 0 H CYS A 32 13.026 7.134 3.691 1.00 0.13 H new ATOM 0 HA CYS A 32 14.277 9.736 2.921 1.00 0.14 H new ATOM 0 HB2 CYS A 32 13.749 7.620 1.396 1.00 0.14 H new ATOM 0 HB3 CYS A 32 12.116 8.254 1.407 1.00 0.14 H new ATOM 488 N GLY A 33 12.407 11.223 3.526 1.00 0.16 N ATOM 489 CA GLY A 33 11.319 12.137 3.975 1.00 0.18 C ATOM 490 C GLY A 33 10.181 12.234 2.943 1.00 0.15 C ATOM 491 O GLY A 33 9.043 11.983 3.280 1.00 0.16 O ATOM 0 H GLY A 33 13.302 11.680 3.353 1.00 0.16 H new ATOM 0 HA2 GLY A 33 10.917 11.783 4.924 1.00 0.18 H new ATOM 0 HA3 GLY A 33 11.731 13.130 4.154 1.00 0.18 H new ATOM 495 N PRO A 34 10.498 12.634 1.728 1.00 0.15 N ATOM 496 CA PRO A 34 9.473 12.809 0.677 1.00 0.14 C ATOM 497 C PRO A 34 8.500 11.622 0.622 1.00 0.13 C ATOM 498 O PRO A 34 7.315 11.797 0.417 1.00 0.15 O ATOM 499 CB PRO A 34 10.282 12.959 -0.629 1.00 0.15 C ATOM 500 CG PRO A 34 11.739 13.298 -0.210 1.00 0.17 C ATOM 501 CD PRO A 34 11.880 12.933 1.287 1.00 0.17 C ATOM 0 HA PRO A 34 8.837 13.674 0.863 1.00 0.14 H new ATOM 0 HB2 PRO A 34 10.250 12.039 -1.212 1.00 0.15 H new ATOM 0 HB3 PRO A 34 9.865 13.748 -1.255 1.00 0.15 H new ATOM 0 HG2 PRO A 34 12.453 12.736 -0.812 1.00 0.17 H new ATOM 0 HG3 PRO A 34 11.949 14.355 -0.370 1.00 0.17 H new ATOM 0 HD2 PRO A 34 12.536 12.073 1.426 1.00 0.17 H new ATOM 0 HD3 PRO A 34 12.309 13.757 1.858 1.00 0.17 H new ATOM 509 N ALA A 35 8.971 10.424 0.804 1.00 0.16 N ATOM 510 CA ALA A 35 8.041 9.260 0.758 1.00 0.17 C ATOM 511 C ALA A 35 7.248 9.206 2.066 1.00 0.17 C ATOM 512 O ALA A 35 6.034 9.252 2.078 1.00 0.17 O ATOM 513 CB ALA A 35 8.846 7.970 0.589 1.00 0.22 C ATOM 0 H ALA A 35 9.950 10.198 0.981 1.00 0.16 H new ATOM 0 HA ALA A 35 7.355 9.366 -0.083 1.00 0.17 H new ATOM 0 HB1 ALA A 35 8.166 7.119 0.555 1.00 0.22 H new ATOM 0 HB2 ALA A 35 9.416 8.016 -0.339 1.00 0.22 H new ATOM 0 HB3 ALA A 35 9.530 7.855 1.430 1.00 0.22 H new ATOM 519 N LYS A 36 7.937 9.116 3.166 1.00 0.21 N ATOM 520 CA LYS A 36 7.262 9.066 4.495 1.00 0.24 C ATOM 521 C LYS A 36 6.422 10.332 4.704 1.00 0.22 C ATOM 522 O LYS A 36 5.560 10.382 5.559 1.00 0.24 O ATOM 523 CB LYS A 36 8.350 8.969 5.568 1.00 0.32 C ATOM 524 CG LYS A 36 7.733 8.842 6.962 1.00 0.40 C ATOM 525 CD LYS A 36 8.837 8.442 7.953 1.00 0.50 C ATOM 526 CE LYS A 36 8.279 8.348 9.383 1.00 1.12 C ATOM 527 NZ LYS A 36 8.453 9.659 10.070 1.00 1.78 N ATOM 0 H LYS A 36 8.955 9.074 3.204 1.00 0.21 H new ATOM 0 HA LYS A 36 6.596 8.205 4.553 1.00 0.24 H new ATOM 0 HB2 LYS A 36 8.987 8.108 5.368 1.00 0.32 H new ATOM 0 HB3 LYS A 36 8.987 9.853 5.527 1.00 0.32 H new ATOM 0 HG2 LYS A 36 7.279 9.787 7.262 1.00 0.40 H new ATOM 0 HG3 LYS A 36 6.940 8.095 6.958 1.00 0.40 H new ATOM 0 HD2 LYS A 36 9.264 7.483 7.661 1.00 0.50 H new ATOM 0 HD3 LYS A 36 9.644 9.174 7.920 1.00 0.50 H new ATOM 0 HE2 LYS A 36 7.224 8.076 9.356 1.00 1.12 H new ATOM 0 HE3 LYS A 36 8.796 7.564 9.936 1.00 1.12 H new ATOM 0 HZ1 LYS A 36 8.076 9.597 11.037 1.00 1.78 H new ATOM 0 HZ2 LYS A 36 9.464 9.900 10.107 1.00 1.78 H new ATOM 0 HZ3 LYS A 36 7.941 10.396 9.546 1.00 1.78 H new ATOM 541 N MET A 37 6.670 11.353 3.931 1.00 0.19 N ATOM 542 CA MET A 37 5.895 12.620 4.080 1.00 0.20 C ATOM 543 C MET A 37 4.403 12.361 3.829 1.00 0.19 C ATOM 544 O MET A 37 3.547 13.061 4.334 1.00 0.21 O ATOM 545 CB MET A 37 6.412 13.645 3.056 1.00 0.21 C ATOM 546 CG MET A 37 5.774 15.030 3.289 1.00 0.33 C ATOM 547 SD MET A 37 6.824 16.010 4.391 1.00 1.61 S ATOM 548 CE MET A 37 5.787 17.494 4.419 1.00 1.65 C ATOM 0 H MET A 37 7.380 11.366 3.198 1.00 0.19 H new ATOM 0 HA MET A 37 6.022 13.003 5.093 1.00 0.20 H new ATOM 0 HB2 MET A 37 7.497 13.723 3.130 1.00 0.21 H new ATOM 0 HB3 MET A 37 6.186 13.302 2.047 1.00 0.21 H new ATOM 0 HG2 MET A 37 5.647 15.547 2.338 1.00 0.33 H new ATOM 0 HG3 MET A 37 4.781 14.915 3.724 1.00 0.33 H new ATOM 0 HE1 MET A 37 6.251 18.250 5.053 1.00 1.65 H new ATOM 0 HE2 MET A 37 5.682 17.884 3.407 1.00 1.65 H new ATOM 0 HE3 MET A 37 4.803 17.243 4.815 1.00 1.65 H new ATOM 558 N ILE A 38 4.082 11.381 3.027 1.00 0.19 N ATOM 559 CA ILE A 38 2.645 11.106 2.711 1.00 0.20 C ATOM 560 C ILE A 38 2.054 10.076 3.684 1.00 0.19 C ATOM 561 O ILE A 38 1.022 9.493 3.425 1.00 0.21 O ATOM 562 CB ILE A 38 2.554 10.574 1.272 1.00 0.23 C ATOM 563 CG1 ILE A 38 3.538 11.350 0.389 1.00 0.40 C ATOM 564 CG2 ILE A 38 1.133 10.761 0.720 1.00 0.38 C ATOM 565 CD1 ILE A 38 3.358 10.942 -1.079 1.00 0.32 C ATOM 0 H ILE A 38 4.751 10.757 2.576 1.00 0.19 H new ATOM 0 HA ILE A 38 2.074 12.029 2.812 1.00 0.20 H new ATOM 0 HB ILE A 38 2.798 9.512 1.271 1.00 0.23 H new ATOM 0 HG12 ILE A 38 3.373 12.422 0.500 1.00 0.40 H new ATOM 0 HG13 ILE A 38 4.561 11.151 0.708 1.00 0.40 H new ATOM 0 HG21 ILE A 38 1.086 10.379 -0.300 1.00 0.38 H new ATOM 0 HG22 ILE A 38 0.425 10.216 1.345 1.00 0.38 H new ATOM 0 HG23 ILE A 38 0.878 11.821 0.723 1.00 0.38 H new ATOM 0 HD11 ILE A 38 4.061 11.498 -1.700 1.00 0.32 H new ATOM 0 HD12 ILE A 38 3.546 9.874 -1.185 1.00 0.32 H new ATOM 0 HD13 ILE A 38 2.339 11.164 -1.396 1.00 0.32 H new ATOM 577 N LYS A 39 2.677 9.835 4.808 1.00 0.20 N ATOM 578 CA LYS A 39 2.087 8.836 5.746 1.00 0.21 C ATOM 579 C LYS A 39 0.816 9.369 6.460 1.00 0.19 C ATOM 580 O LYS A 39 -0.048 8.580 6.777 1.00 0.21 O ATOM 581 CB LYS A 39 3.142 8.293 6.748 1.00 0.24 C ATOM 582 CG LYS A 39 3.388 9.227 7.957 1.00 0.25 C ATOM 583 CD LYS A 39 4.051 8.444 9.107 1.00 0.31 C ATOM 584 CE LYS A 39 3.159 7.287 9.599 1.00 1.16 C ATOM 585 NZ LYS A 39 3.600 6.020 8.946 1.00 0.89 N ATOM 0 H LYS A 39 3.546 10.274 5.112 1.00 0.20 H new ATOM 0 HA LYS A 39 1.761 7.991 5.139 1.00 0.21 H new ATOM 0 HB2 LYS A 39 2.816 7.319 7.113 1.00 0.24 H new ATOM 0 HB3 LYS A 39 4.084 8.138 6.222 1.00 0.24 H new ATOM 0 HG2 LYS A 39 4.025 10.060 7.659 1.00 0.25 H new ATOM 0 HG3 LYS A 39 2.443 9.654 8.295 1.00 0.25 H new ATOM 0 HD2 LYS A 39 5.009 8.047 8.772 1.00 0.31 H new ATOM 0 HD3 LYS A 39 4.259 9.121 9.936 1.00 0.31 H new ATOM 0 HE2 LYS A 39 3.226 7.195 10.683 1.00 1.16 H new ATOM 0 HE3 LYS A 39 2.115 7.489 9.361 1.00 1.16 H new ATOM 0 HZ1 LYS A 39 2.770 5.511 8.580 1.00 0.89 H new ATOM 0 HZ2 LYS A 39 4.245 6.240 8.161 1.00 0.89 H new ATOM 0 HZ3 LYS A 39 4.092 5.424 9.642 1.00 0.89 H new ATOM 599 N PRO A 40 0.706 10.665 6.724 1.00 0.18 N ATOM 600 CA PRO A 40 -0.484 11.186 7.427 1.00 0.19 C ATOM 601 C PRO A 40 -1.726 11.032 6.541 1.00 0.18 C ATOM 602 O PRO A 40 -2.809 11.445 6.903 1.00 0.25 O ATOM 603 CB PRO A 40 -0.165 12.669 7.717 1.00 0.21 C ATOM 604 CG PRO A 40 1.266 12.946 7.178 1.00 0.21 C ATOM 605 CD PRO A 40 1.697 11.706 6.369 1.00 0.19 C ATOM 0 HA PRO A 40 -0.699 10.646 8.349 1.00 0.19 H new ATOM 0 HB2 PRO A 40 -0.892 13.321 7.232 1.00 0.21 H new ATOM 0 HB3 PRO A 40 -0.219 12.872 8.787 1.00 0.21 H new ATOM 0 HG2 PRO A 40 1.275 13.837 6.550 1.00 0.21 H new ATOM 0 HG3 PRO A 40 1.958 13.129 8.000 1.00 0.21 H new ATOM 0 HD2 PRO A 40 1.691 11.910 5.298 1.00 0.19 H new ATOM 0 HD3 PRO A 40 2.709 11.395 6.629 1.00 0.19 H new ATOM 613 N PHE A 41 -1.568 10.445 5.384 1.00 0.15 N ATOM 614 CA PHE A 41 -2.727 10.246 4.455 1.00 0.15 C ATOM 615 C PHE A 41 -2.929 8.748 4.233 1.00 0.14 C ATOM 616 O PHE A 41 -3.828 8.147 4.780 1.00 0.15 O ATOM 617 CB PHE A 41 -2.426 10.924 3.113 1.00 0.16 C ATOM 618 CG PHE A 41 -2.685 12.406 3.225 1.00 0.19 C ATOM 619 CD1 PHE A 41 -1.712 13.250 3.794 1.00 0.24 C ATOM 620 CD2 PHE A 41 -3.901 12.942 2.763 1.00 0.20 C ATOM 621 CE1 PHE A 41 -1.956 14.633 3.900 1.00 0.29 C ATOM 622 CE2 PHE A 41 -4.146 14.325 2.869 1.00 0.25 C ATOM 623 CZ PHE A 41 -3.174 15.170 3.438 1.00 0.29 C ATOM 0 H PHE A 41 -0.677 10.090 5.037 1.00 0.15 H new ATOM 0 HA PHE A 41 -3.628 10.682 4.886 1.00 0.15 H new ATOM 0 HB2 PHE A 41 -1.389 10.746 2.829 1.00 0.16 H new ATOM 0 HB3 PHE A 41 -3.049 10.494 2.329 1.00 0.16 H new ATOM 0 HD1 PHE A 41 -0.779 12.837 4.149 1.00 0.24 H new ATOM 0 HD2 PHE A 41 -4.646 12.293 2.327 1.00 0.20 H new ATOM 0 HE1 PHE A 41 -1.210 15.282 4.335 1.00 0.29 H new ATOM 0 HE2 PHE A 41 -5.079 14.737 2.514 1.00 0.25 H new ATOM 0 HZ PHE A 41 -3.362 16.230 3.520 1.00 0.29 H new ATOM 633 N PHE A 42 -2.092 8.147 3.432 1.00 0.14 N ATOM 634 CA PHE A 42 -2.217 6.686 3.153 1.00 0.14 C ATOM 635 C PHE A 42 -2.532 5.921 4.445 1.00 0.14 C ATOM 636 O PHE A 42 -3.521 5.222 4.538 1.00 0.13 O ATOM 637 CB PHE A 42 -0.893 6.185 2.568 1.00 0.16 C ATOM 638 CG PHE A 42 -0.927 4.682 2.447 1.00 0.12 C ATOM 639 CD1 PHE A 42 -1.677 4.083 1.422 1.00 0.12 C ATOM 640 CD2 PHE A 42 -0.212 3.882 3.361 1.00 0.14 C ATOM 641 CE1 PHE A 42 -1.715 2.683 1.306 1.00 0.13 C ATOM 642 CE2 PHE A 42 -0.250 2.479 3.245 1.00 0.15 C ATOM 643 CZ PHE A 42 -1.002 1.879 2.217 1.00 0.13 C ATOM 0 H PHE A 42 -1.319 8.610 2.954 1.00 0.14 H new ATOM 0 HA PHE A 42 -3.029 6.519 2.445 1.00 0.14 H new ATOM 0 HB2 PHE A 42 -0.723 6.634 1.590 1.00 0.16 H new ATOM 0 HB3 PHE A 42 -0.064 6.489 3.207 1.00 0.16 H new ATOM 0 HD1 PHE A 42 -2.224 4.698 0.723 1.00 0.12 H new ATOM 0 HD2 PHE A 42 0.364 4.344 4.149 1.00 0.14 H new ATOM 0 HE1 PHE A 42 -2.292 2.223 0.517 1.00 0.13 H new ATOM 0 HE2 PHE A 42 0.297 1.864 3.944 1.00 0.15 H new ATOM 0 HZ PHE A 42 -1.032 0.803 2.127 1.00 0.13 H new ATOM 653 N HIS A 43 -1.701 6.051 5.438 1.00 0.18 N ATOM 654 CA HIS A 43 -1.952 5.336 6.722 1.00 0.21 C ATOM 655 C HIS A 43 -3.195 5.918 7.413 1.00 0.21 C ATOM 656 O HIS A 43 -3.884 5.228 8.138 1.00 0.24 O ATOM 657 CB HIS A 43 -0.682 5.434 7.603 1.00 0.28 C ATOM 658 CG HIS A 43 -1.019 5.397 9.072 1.00 0.32 C ATOM 659 ND1 HIS A 43 -1.025 4.223 9.807 1.00 0.33 N ATOM 660 CD2 HIS A 43 -1.413 6.386 9.939 1.00 0.36 C ATOM 661 CE1 HIS A 43 -1.415 4.531 11.058 1.00 0.37 C ATOM 662 NE2 HIS A 43 -1.665 5.837 11.192 1.00 0.39 N ATOM 0 H HIS A 43 -0.856 6.622 5.418 1.00 0.18 H new ATOM 0 HA HIS A 43 -2.157 4.281 6.542 1.00 0.21 H new ATOM 0 HB2 HIS A 43 -0.008 4.611 7.363 1.00 0.28 H new ATOM 0 HB3 HIS A 43 -0.151 6.358 7.375 1.00 0.28 H new ATOM 0 HD2 HIS A 43 -1.512 7.431 9.687 1.00 0.36 H new ATOM 0 HE1 HIS A 43 -1.514 3.810 11.856 1.00 0.37 H new ATOM 0 HE2 HIS A 43 -1.974 6.326 12.032 1.00 0.39 H new ATOM 670 N SER A 44 -3.498 7.166 7.191 1.00 0.20 N ATOM 671 CA SER A 44 -4.708 7.753 7.837 1.00 0.22 C ATOM 672 C SER A 44 -5.971 7.087 7.278 1.00 0.19 C ATOM 673 O SER A 44 -6.895 6.783 8.006 1.00 0.21 O ATOM 674 CB SER A 44 -4.760 9.255 7.572 1.00 0.24 C ATOM 675 OG SER A 44 -5.932 9.797 8.167 1.00 1.32 O ATOM 0 H SER A 44 -2.967 7.802 6.596 1.00 0.20 H new ATOM 0 HA SER A 44 -4.656 7.580 8.912 1.00 0.22 H new ATOM 0 HB2 SER A 44 -3.873 9.739 7.981 1.00 0.24 H new ATOM 0 HB3 SER A 44 -4.761 9.447 6.499 1.00 0.24 H new ATOM 0 HG SER A 44 -5.967 10.762 8.000 1.00 1.32 H new ATOM 681 N LEU A 45 -6.022 6.858 5.991 1.00 0.17 N ATOM 682 CA LEU A 45 -7.232 6.214 5.397 1.00 0.16 C ATOM 683 C LEU A 45 -7.575 4.953 6.188 1.00 0.16 C ATOM 684 O LEU A 45 -8.664 4.424 6.088 1.00 0.16 O ATOM 685 CB LEU A 45 -6.952 5.819 3.942 1.00 0.16 C ATOM 686 CG LEU A 45 -6.547 7.050 3.124 1.00 0.15 C ATOM 687 CD1 LEU A 45 -6.268 6.619 1.680 1.00 0.21 C ATOM 688 CD2 LEU A 45 -7.678 8.097 3.152 1.00 0.20 C ATOM 0 H LEU A 45 -5.282 7.088 5.328 1.00 0.17 H new ATOM 0 HA LEU A 45 -8.062 6.919 5.433 1.00 0.16 H new ATOM 0 HB2 LEU A 45 -6.158 5.074 3.907 1.00 0.16 H new ATOM 0 HB3 LEU A 45 -7.839 5.360 3.506 1.00 0.16 H new ATOM 0 HG LEU A 45 -5.650 7.496 3.553 1.00 0.15 H new ATOM 0 HD11 LEU A 45 -5.979 7.489 1.090 1.00 0.21 H new ATOM 0 HD12 LEU A 45 -5.460 5.888 1.668 1.00 0.21 H new ATOM 0 HD13 LEU A 45 -7.167 6.173 1.253 1.00 0.21 H new ATOM 0 HD21 LEU A 45 -7.382 8.968 2.568 1.00 0.20 H new ATOM 0 HD22 LEU A 45 -8.584 7.666 2.726 1.00 0.20 H new ATOM 0 HD23 LEU A 45 -7.869 8.398 4.182 1.00 0.20 H new ATOM 700 N SER A 46 -6.654 4.462 6.965 1.00 0.17 N ATOM 701 CA SER A 46 -6.925 3.230 7.753 1.00 0.19 C ATOM 702 C SER A 46 -8.169 3.429 8.622 1.00 0.19 C ATOM 703 O SER A 46 -8.922 2.506 8.858 1.00 0.21 O ATOM 704 CB SER A 46 -5.724 2.924 8.648 1.00 0.22 C ATOM 705 OG SER A 46 -4.550 2.848 7.849 1.00 0.25 O ATOM 0 H SER A 46 -5.723 4.861 7.089 1.00 0.17 H new ATOM 0 HA SER A 46 -7.095 2.398 7.069 1.00 0.19 H new ATOM 0 HB2 SER A 46 -5.613 3.700 9.405 1.00 0.22 H new ATOM 0 HB3 SER A 46 -5.880 1.983 9.176 1.00 0.22 H new ATOM 0 HG SER A 46 -4.201 3.750 7.694 1.00 0.25 H new ATOM 711 N GLU A 47 -8.387 4.624 9.112 1.00 0.20 N ATOM 712 CA GLU A 47 -9.579 4.873 9.981 1.00 0.22 C ATOM 713 C GLU A 47 -10.745 5.417 9.148 1.00 0.21 C ATOM 714 O GLU A 47 -11.885 5.375 9.568 1.00 0.24 O ATOM 715 CB GLU A 47 -9.205 5.881 11.077 1.00 0.26 C ATOM 716 CG GLU A 47 -7.788 5.577 11.604 1.00 0.30 C ATOM 717 CD GLU A 47 -7.655 6.042 13.060 1.00 1.22 C ATOM 718 OE1 GLU A 47 -8.485 6.824 13.490 1.00 1.89 O ATOM 719 OE2 GLU A 47 -6.725 5.602 13.718 1.00 2.02 O ATOM 0 H GLU A 47 -7.793 5.437 8.948 1.00 0.20 H new ATOM 0 HA GLU A 47 -9.890 3.933 10.437 1.00 0.22 H new ATOM 0 HB2 GLU A 47 -9.246 6.895 10.680 1.00 0.26 H new ATOM 0 HB3 GLU A 47 -9.926 5.829 11.893 1.00 0.26 H new ATOM 0 HG2 GLU A 47 -7.588 4.508 11.536 1.00 0.30 H new ATOM 0 HG3 GLU A 47 -7.046 6.080 10.984 1.00 0.30 H new ATOM 726 N LYS A 48 -10.482 5.921 7.970 1.00 0.20 N ATOM 727 CA LYS A 48 -11.594 6.457 7.124 1.00 0.22 C ATOM 728 C LYS A 48 -12.131 5.341 6.227 1.00 0.20 C ATOM 729 O LYS A 48 -13.250 5.396 5.755 1.00 0.27 O ATOM 730 CB LYS A 48 -11.074 7.600 6.249 1.00 0.25 C ATOM 731 CG LYS A 48 -12.255 8.311 5.583 1.00 0.31 C ATOM 732 CD LYS A 48 -11.762 9.576 4.879 1.00 0.84 C ATOM 733 CE LYS A 48 -12.963 10.377 4.370 1.00 1.27 C ATOM 734 NZ LYS A 48 -12.485 11.622 3.706 1.00 1.88 N ATOM 0 H LYS A 48 -9.551 5.985 7.558 1.00 0.20 H new ATOM 0 HA LYS A 48 -12.390 6.828 7.769 1.00 0.22 H new ATOM 0 HB2 LYS A 48 -10.505 8.306 6.854 1.00 0.25 H new ATOM 0 HB3 LYS A 48 -10.395 7.211 5.490 1.00 0.25 H new ATOM 0 HG2 LYS A 48 -12.734 7.646 4.864 1.00 0.31 H new ATOM 0 HG3 LYS A 48 -13.006 8.568 6.330 1.00 0.31 H new ATOM 0 HD2 LYS A 48 -11.172 10.182 5.567 1.00 0.84 H new ATOM 0 HD3 LYS A 48 -11.109 9.311 4.047 1.00 0.84 H new ATOM 0 HE2 LYS A 48 -13.542 9.777 3.668 1.00 1.27 H new ATOM 0 HE3 LYS A 48 -13.625 10.626 5.199 1.00 1.27 H new ATOM 0 HZ1 LYS A 48 -13.301 12.166 3.360 1.00 1.88 H new ATOM 0 HZ2 LYS A 48 -11.950 12.196 4.389 1.00 1.88 H new ATOM 0 HZ3 LYS A 48 -11.870 11.374 2.905 1.00 1.88 H new ATOM 748 N TYR A 49 -11.338 4.326 5.990 1.00 0.16 N ATOM 749 CA TYR A 49 -11.782 3.188 5.125 1.00 0.15 C ATOM 750 C TYR A 49 -11.455 1.866 5.823 1.00 0.15 C ATOM 751 O TYR A 49 -10.615 1.109 5.379 1.00 0.14 O ATOM 752 CB TYR A 49 -11.050 3.256 3.775 1.00 0.16 C ATOM 753 CG TYR A 49 -11.725 4.270 2.881 1.00 0.18 C ATOM 754 CD1 TYR A 49 -12.963 3.960 2.289 1.00 0.22 C ATOM 755 CD2 TYR A 49 -11.124 5.522 2.642 1.00 0.18 C ATOM 756 CE1 TYR A 49 -13.601 4.898 1.457 1.00 0.26 C ATOM 757 CE2 TYR A 49 -11.762 6.462 1.811 1.00 0.21 C ATOM 758 CZ TYR A 49 -13.001 6.150 1.218 1.00 0.25 C ATOM 759 OH TYR A 49 -13.627 7.071 0.402 1.00 0.29 O ATOM 0 H TYR A 49 -10.393 4.236 6.362 1.00 0.16 H new ATOM 0 HA TYR A 49 -12.857 3.253 4.955 1.00 0.15 H new ATOM 0 HB2 TYR A 49 -10.006 3.530 3.929 1.00 0.16 H new ATOM 0 HB3 TYR A 49 -11.055 2.276 3.298 1.00 0.16 H new ATOM 0 HD1 TYR A 49 -13.424 3.001 2.473 1.00 0.22 H new ATOM 0 HD2 TYR A 49 -10.174 5.760 3.097 1.00 0.18 H new ATOM 0 HE1 TYR A 49 -14.551 4.658 1.002 1.00 0.26 H new ATOM 0 HE2 TYR A 49 -11.302 7.422 1.628 1.00 0.21 H new ATOM 0 HH TYR A 49 -13.080 7.882 0.344 1.00 0.29 H new ATOM 769 N SER A 50 -12.120 1.580 6.908 1.00 0.17 N ATOM 770 CA SER A 50 -11.857 0.303 7.629 1.00 0.19 C ATOM 771 C SER A 50 -12.310 -0.864 6.755 1.00 0.17 C ATOM 772 O SER A 50 -12.149 -2.017 7.103 1.00 0.19 O ATOM 773 CB SER A 50 -12.644 0.286 8.938 1.00 0.23 C ATOM 774 OG SER A 50 -14.034 0.200 8.648 1.00 0.28 O ATOM 0 H SER A 50 -12.834 2.176 7.327 1.00 0.17 H new ATOM 0 HA SER A 50 -10.792 0.215 7.844 1.00 0.19 H new ATOM 0 HB2 SER A 50 -12.335 -0.561 9.551 1.00 0.23 H new ATOM 0 HB3 SER A 50 -12.436 1.188 9.513 1.00 0.23 H new ATOM 0 HG SER A 50 -14.543 0.187 9.486 1.00 0.28 H new ATOM 780 N ASN A 51 -12.892 -0.569 5.624 1.00 0.17 N ATOM 781 CA ASN A 51 -13.379 -1.645 4.715 1.00 0.18 C ATOM 782 C ASN A 51 -12.314 -1.951 3.659 1.00 0.16 C ATOM 783 O ASN A 51 -12.483 -2.830 2.837 1.00 0.20 O ATOM 784 CB ASN A 51 -14.662 -1.163 4.035 1.00 0.21 C ATOM 785 CG ASN A 51 -15.414 -2.350 3.429 1.00 0.25 C ATOM 786 OD1 ASN A 51 -15.959 -3.167 4.144 1.00 1.09 O ATOM 787 ND2 ASN A 51 -15.476 -2.474 2.131 1.00 1.15 N ATOM 0 H ASN A 51 -13.052 0.381 5.288 1.00 0.17 H new ATOM 0 HA ASN A 51 -13.579 -2.553 5.284 1.00 0.18 H new ATOM 0 HB2 ASN A 51 -15.297 -0.652 4.759 1.00 0.21 H new ATOM 0 HB3 ASN A 51 -14.420 -0.440 3.256 1.00 0.21 H new ATOM 0 HD21 ASN A 51 -15.982 -3.257 1.717 1.00 1.15 H new ATOM 0 HD22 ASN A 51 -15.018 -1.788 1.531 1.00 1.15 H new ATOM 794 N VAL A 52 -11.214 -1.236 3.683 1.00 0.13 N ATOM 795 CA VAL A 52 -10.116 -1.477 2.690 1.00 0.13 C ATOM 796 C VAL A 52 -8.853 -1.917 3.429 1.00 0.12 C ATOM 797 O VAL A 52 -8.631 -1.563 4.570 1.00 0.13 O ATOM 798 CB VAL A 52 -9.824 -0.185 1.920 1.00 0.15 C ATOM 799 CG1 VAL A 52 -8.594 -0.395 1.026 1.00 0.16 C ATOM 800 CG2 VAL A 52 -11.049 0.192 1.066 1.00 0.20 C ATOM 0 H VAL A 52 -11.028 -0.490 4.353 1.00 0.13 H new ATOM 0 HA VAL A 52 -10.426 -2.255 1.992 1.00 0.13 H new ATOM 0 HB VAL A 52 -9.620 0.626 2.619 1.00 0.15 H new ATOM 0 HG11 VAL A 52 -8.383 0.522 0.476 1.00 0.16 H new ATOM 0 HG12 VAL A 52 -7.734 -0.653 1.645 1.00 0.16 H new ATOM 0 HG13 VAL A 52 -8.790 -1.203 0.321 1.00 0.16 H new ATOM 0 HG21 VAL A 52 -10.842 1.111 0.518 1.00 0.20 H new ATOM 0 HG22 VAL A 52 -11.262 -0.611 0.360 1.00 0.20 H new ATOM 0 HG23 VAL A 52 -11.912 0.343 1.714 1.00 0.20 H new ATOM 810 N ILE A 53 -8.024 -2.695 2.782 1.00 0.12 N ATOM 811 CA ILE A 53 -6.766 -3.178 3.428 1.00 0.12 C ATOM 812 C ILE A 53 -5.587 -2.327 2.938 1.00 0.12 C ATOM 813 O ILE A 53 -5.397 -2.137 1.753 1.00 0.16 O ATOM 814 CB ILE A 53 -6.531 -4.648 3.034 1.00 0.13 C ATOM 815 CG1 ILE A 53 -7.871 -5.436 3.019 1.00 0.13 C ATOM 816 CG2 ILE A 53 -5.511 -5.309 3.991 1.00 0.15 C ATOM 817 CD1 ILE A 53 -8.695 -5.266 4.315 1.00 0.14 C ATOM 0 H ILE A 53 -8.166 -3.019 1.825 1.00 0.12 H new ATOM 0 HA ILE A 53 -6.851 -3.095 4.512 1.00 0.12 H new ATOM 0 HB ILE A 53 -6.117 -4.672 2.026 1.00 0.13 H new ATOM 0 HG12 ILE A 53 -8.469 -5.105 2.170 1.00 0.13 H new ATOM 0 HG13 ILE A 53 -7.660 -6.495 2.867 1.00 0.13 H new ATOM 0 HG21 ILE A 53 -5.357 -6.347 3.698 1.00 0.15 H new ATOM 0 HG22 ILE A 53 -4.563 -4.773 3.939 1.00 0.15 H new ATOM 0 HG23 ILE A 53 -5.893 -5.273 5.011 1.00 0.15 H new ATOM 0 HD11 ILE A 53 -9.617 -5.842 4.238 1.00 0.14 H new ATOM 0 HD12 ILE A 53 -8.114 -5.624 5.165 1.00 0.14 H new ATOM 0 HD13 ILE A 53 -8.936 -4.213 4.457 1.00 0.14 H new ATOM 829 N PHE A 54 -4.794 -1.820 3.849 1.00 0.10 N ATOM 830 CA PHE A 54 -3.612 -0.982 3.468 1.00 0.10 C ATOM 831 C PHE A 54 -2.332 -1.708 3.883 1.00 0.10 C ATOM 832 O PHE A 54 -2.208 -2.170 4.998 1.00 0.12 O ATOM 833 CB PHE A 54 -3.688 0.360 4.200 1.00 0.11 C ATOM 834 CG PHE A 54 -4.914 1.112 3.738 1.00 0.11 C ATOM 835 CD1 PHE A 54 -4.964 1.631 2.431 1.00 0.14 C ATOM 836 CD2 PHE A 54 -6.006 1.294 4.610 1.00 0.13 C ATOM 837 CE1 PHE A 54 -6.104 2.332 1.993 1.00 0.18 C ATOM 838 CE2 PHE A 54 -7.146 1.996 4.172 1.00 0.16 C ATOM 839 CZ PHE A 54 -7.195 2.515 2.864 1.00 0.19 C ATOM 0 H PHE A 54 -4.916 -1.952 4.853 1.00 0.10 H new ATOM 0 HA PHE A 54 -3.610 -0.813 2.391 1.00 0.10 H new ATOM 0 HB2 PHE A 54 -3.731 0.198 5.277 1.00 0.11 H new ATOM 0 HB3 PHE A 54 -2.791 0.947 4.002 1.00 0.11 H new ATOM 0 HD1 PHE A 54 -4.127 1.492 1.763 1.00 0.14 H new ATOM 0 HD2 PHE A 54 -5.969 0.896 5.613 1.00 0.13 H new ATOM 0 HE1 PHE A 54 -6.141 2.729 0.989 1.00 0.18 H new ATOM 0 HE2 PHE A 54 -7.983 2.136 4.840 1.00 0.16 H new ATOM 0 HZ PHE A 54 -8.069 3.053 2.529 1.00 0.19 H new ATOM 849 N LEU A 55 -1.380 -1.816 2.992 1.00 0.10 N ATOM 850 CA LEU A 55 -0.095 -2.516 3.319 1.00 0.10 C ATOM 851 C LEU A 55 1.044 -1.491 3.326 1.00 0.10 C ATOM 852 O LEU A 55 0.869 -0.346 2.959 1.00 0.11 O ATOM 853 CB LEU A 55 0.200 -3.582 2.249 1.00 0.10 C ATOM 854 CG LEU A 55 -0.574 -4.879 2.527 1.00 0.11 C ATOM 855 CD1 LEU A 55 -2.050 -4.581 2.816 1.00 0.11 C ATOM 856 CD2 LEU A 55 -0.468 -5.789 1.298 1.00 0.14 C ATOM 0 H LEU A 55 -1.436 -1.447 2.043 1.00 0.10 H new ATOM 0 HA LEU A 55 -0.179 -2.992 4.296 1.00 0.10 H new ATOM 0 HB2 LEU A 55 -0.071 -3.198 1.265 1.00 0.10 H new ATOM 0 HB3 LEU A 55 1.269 -3.792 2.226 1.00 0.10 H new ATOM 0 HG LEU A 55 -0.145 -5.369 3.401 1.00 0.11 H new ATOM 0 HD11 LEU A 55 -2.578 -5.514 3.010 1.00 0.11 H new ATOM 0 HD12 LEU A 55 -2.126 -3.933 3.689 1.00 0.11 H new ATOM 0 HD13 LEU A 55 -2.496 -4.084 1.955 1.00 0.11 H new ATOM 0 HD21 LEU A 55 -1.014 -6.714 1.482 1.00 0.14 H new ATOM 0 HD22 LEU A 55 -0.895 -5.282 0.432 1.00 0.14 H new ATOM 0 HD23 LEU A 55 0.580 -6.018 1.104 1.00 0.14 H new ATOM 868 N GLU A 56 2.212 -1.907 3.730 1.00 0.10 N ATOM 869 CA GLU A 56 3.386 -0.986 3.758 1.00 0.11 C ATOM 870 C GLU A 56 4.626 -1.795 3.377 1.00 0.10 C ATOM 871 O GLU A 56 4.727 -2.963 3.698 1.00 0.13 O ATOM 872 CB GLU A 56 3.549 -0.406 5.167 1.00 0.12 C ATOM 873 CG GLU A 56 4.505 0.790 5.135 1.00 0.18 C ATOM 874 CD GLU A 56 4.455 1.515 6.481 1.00 0.30 C ATOM 875 OE1 GLU A 56 5.212 1.142 7.362 1.00 1.11 O ATOM 876 OE2 GLU A 56 3.659 2.431 6.609 1.00 1.16 O ATOM 0 H GLU A 56 2.407 -2.857 4.046 1.00 0.10 H new ATOM 0 HA GLU A 56 3.246 -0.162 3.059 1.00 0.11 H new ATOM 0 HB2 GLU A 56 2.579 -0.096 5.556 1.00 0.12 H new ATOM 0 HB3 GLU A 56 3.933 -1.171 5.842 1.00 0.12 H new ATOM 0 HG2 GLU A 56 5.521 0.453 4.928 1.00 0.18 H new ATOM 0 HG3 GLU A 56 4.226 1.472 4.331 1.00 0.18 H new ATOM 883 N VAL A 57 5.559 -1.203 2.675 1.00 0.10 N ATOM 884 CA VAL A 57 6.775 -1.968 2.254 1.00 0.11 C ATOM 885 C VAL A 57 8.022 -1.083 2.333 1.00 0.12 C ATOM 886 O VAL A 57 8.010 0.072 1.950 1.00 0.15 O ATOM 887 CB VAL A 57 6.582 -2.448 0.811 1.00 0.12 C ATOM 888 CG1 VAL A 57 7.755 -3.340 0.397 1.00 0.25 C ATOM 889 CG2 VAL A 57 5.283 -3.245 0.713 1.00 0.26 C ATOM 0 H VAL A 57 5.533 -0.228 2.376 1.00 0.10 H new ATOM 0 HA VAL A 57 6.911 -2.819 2.921 1.00 0.11 H new ATOM 0 HB VAL A 57 6.537 -1.584 0.148 1.00 0.12 H new ATOM 0 HG11 VAL A 57 7.611 -3.677 -0.629 1.00 0.25 H new ATOM 0 HG12 VAL A 57 8.684 -2.774 0.466 1.00 0.25 H new ATOM 0 HG13 VAL A 57 7.806 -4.204 1.059 1.00 0.25 H new ATOM 0 HG21 VAL A 57 5.143 -3.588 -0.312 1.00 0.26 H new ATOM 0 HG22 VAL A 57 5.333 -4.106 1.380 1.00 0.26 H new ATOM 0 HG23 VAL A 57 4.445 -2.611 1.001 1.00 0.26 H new ATOM 899 N ASP A 58 9.110 -1.640 2.808 1.00 0.12 N ATOM 900 CA ASP A 58 10.391 -0.875 2.900 1.00 0.14 C ATOM 901 C ASP A 58 11.240 -1.235 1.677 1.00 0.14 C ATOM 902 O ASP A 58 11.852 -2.283 1.620 1.00 0.20 O ATOM 903 CB ASP A 58 11.130 -1.272 4.185 1.00 0.16 C ATOM 904 CG ASP A 58 12.174 -0.209 4.535 1.00 0.20 C ATOM 905 OD1 ASP A 58 13.219 -0.202 3.906 1.00 1.12 O ATOM 906 OD2 ASP A 58 11.912 0.578 5.430 1.00 1.08 O ATOM 0 H ASP A 58 9.164 -2.603 3.139 1.00 0.12 H new ATOM 0 HA ASP A 58 10.200 0.198 2.924 1.00 0.14 H new ATOM 0 HB2 ASP A 58 10.420 -1.380 5.005 1.00 0.16 H new ATOM 0 HB3 ASP A 58 11.614 -2.240 4.052 1.00 0.16 H new ATOM 911 N VAL A 59 11.253 -0.391 0.689 1.00 0.13 N ATOM 912 CA VAL A 59 12.027 -0.694 -0.550 1.00 0.15 C ATOM 913 C VAL A 59 13.508 -0.939 -0.237 1.00 0.18 C ATOM 914 O VAL A 59 14.244 -1.407 -1.080 1.00 0.26 O ATOM 915 CB VAL A 59 11.910 0.488 -1.516 1.00 0.18 C ATOM 916 CG1 VAL A 59 10.477 0.582 -2.041 1.00 0.18 C ATOM 917 CG2 VAL A 59 12.266 1.785 -0.784 1.00 0.25 C ATOM 0 H VAL A 59 10.759 0.502 0.682 1.00 0.13 H new ATOM 0 HA VAL A 59 11.616 -1.599 -0.998 1.00 0.15 H new ATOM 0 HB VAL A 59 12.595 0.339 -2.351 1.00 0.18 H new ATOM 0 HG11 VAL A 59 10.396 1.424 -2.728 1.00 0.18 H new ATOM 0 HG12 VAL A 59 10.220 -0.339 -2.564 1.00 0.18 H new ATOM 0 HG13 VAL A 59 9.792 0.728 -1.206 1.00 0.18 H new ATOM 0 HG21 VAL A 59 12.182 2.626 -1.472 1.00 0.25 H new ATOM 0 HG22 VAL A 59 11.582 1.931 0.052 1.00 0.25 H new ATOM 0 HG23 VAL A 59 13.288 1.723 -0.410 1.00 0.25 H new ATOM 927 N ASP A 60 13.962 -0.616 0.949 1.00 0.17 N ATOM 928 CA ASP A 60 15.414 -0.813 1.282 1.00 0.22 C ATOM 929 C ASP A 60 15.620 -2.066 2.135 1.00 0.23 C ATOM 930 O ASP A 60 16.559 -2.811 1.935 1.00 0.28 O ATOM 931 CB ASP A 60 15.916 0.405 2.059 1.00 0.28 C ATOM 932 CG ASP A 60 15.814 1.650 1.176 1.00 0.40 C ATOM 933 OD1 ASP A 60 16.708 1.858 0.374 1.00 1.11 O ATOM 934 OD2 ASP A 60 14.842 2.373 1.317 1.00 1.21 O ATOM 0 H ASP A 60 13.395 -0.225 1.701 1.00 0.17 H new ATOM 0 HA ASP A 60 15.969 -0.932 0.351 1.00 0.22 H new ATOM 0 HB2 ASP A 60 15.326 0.540 2.966 1.00 0.28 H new ATOM 0 HB3 ASP A 60 16.949 0.251 2.371 1.00 0.28 H new ATOM 939 N ASP A 61 14.770 -2.301 3.096 1.00 0.21 N ATOM 940 CA ASP A 61 14.942 -3.501 3.971 1.00 0.25 C ATOM 941 C ASP A 61 14.140 -4.677 3.396 1.00 0.25 C ATOM 942 O ASP A 61 14.297 -5.805 3.819 1.00 0.33 O ATOM 943 CB ASP A 61 14.459 -3.148 5.388 1.00 0.28 C ATOM 944 CG ASP A 61 14.203 -4.422 6.203 1.00 0.38 C ATOM 945 OD1 ASP A 61 15.126 -5.208 6.341 1.00 1.15 O ATOM 946 OD2 ASP A 61 13.090 -4.587 6.674 1.00 1.15 O ATOM 0 H ASP A 61 13.964 -1.716 3.315 1.00 0.21 H new ATOM 0 HA ASP A 61 15.991 -3.794 4.013 1.00 0.25 H new ATOM 0 HB2 ASP A 61 15.205 -2.532 5.890 1.00 0.28 H new ATOM 0 HB3 ASP A 61 13.545 -2.557 5.330 1.00 0.28 H new ATOM 951 N ALA A 62 13.293 -4.421 2.429 1.00 0.19 N ATOM 952 CA ALA A 62 12.481 -5.518 1.803 1.00 0.20 C ATOM 953 C ALA A 62 12.697 -5.484 0.279 1.00 0.19 C ATOM 954 O ALA A 62 11.764 -5.535 -0.497 1.00 0.18 O ATOM 955 CB ALA A 62 10.994 -5.305 2.154 1.00 0.22 C ATOM 0 H ALA A 62 13.126 -3.492 2.042 1.00 0.19 H new ATOM 0 HA ALA A 62 12.790 -6.492 2.181 1.00 0.20 H new ATOM 0 HB1 ALA A 62 10.397 -6.097 1.703 1.00 0.22 H new ATOM 0 HB2 ALA A 62 10.869 -5.327 3.237 1.00 0.22 H new ATOM 0 HB3 ALA A 62 10.664 -4.339 1.771 1.00 0.22 H new ATOM 961 N GLN A 63 13.928 -5.395 -0.153 1.00 0.20 N ATOM 962 CA GLN A 63 14.203 -5.354 -1.622 1.00 0.21 C ATOM 963 C GLN A 63 13.585 -6.588 -2.292 1.00 0.19 C ATOM 964 O GLN A 63 13.453 -6.644 -3.497 1.00 0.20 O ATOM 965 CB GLN A 63 15.729 -5.322 -1.896 1.00 0.27 C ATOM 966 CG GLN A 63 16.495 -4.919 -0.634 1.00 1.10 C ATOM 967 CD GLN A 63 17.986 -4.832 -0.963 1.00 1.39 C ATOM 968 OE1 GLN A 63 18.372 -4.206 -1.929 1.00 1.66 O ATOM 969 NE2 GLN A 63 18.846 -5.445 -0.196 1.00 2.04 N ATOM 0 H GLN A 63 14.753 -5.349 0.445 1.00 0.20 H new ATOM 0 HA GLN A 63 13.759 -4.448 -2.034 1.00 0.21 H new ATOM 0 HB2 GLN A 63 16.064 -6.303 -2.233 1.00 0.27 H new ATOM 0 HB3 GLN A 63 15.945 -4.618 -2.699 1.00 0.27 H new ATOM 0 HG2 GLN A 63 16.134 -3.959 -0.265 1.00 1.10 H new ATOM 0 HG3 GLN A 63 16.326 -5.649 0.158 1.00 1.10 H new ATOM 0 HE21 GLN A 63 18.521 -5.971 0.616 1.00 2.04 H new ATOM 0 HE22 GLN A 63 19.843 -5.398 -0.408 1.00 2.04 H new ATOM 978 N ASP A 64 13.217 -7.579 -1.530 1.00 0.18 N ATOM 979 CA ASP A 64 12.624 -8.795 -2.147 1.00 0.18 C ATOM 980 C ASP A 64 11.248 -8.446 -2.709 1.00 0.17 C ATOM 981 O ASP A 64 10.863 -8.903 -3.767 1.00 0.18 O ATOM 982 CB ASP A 64 12.492 -9.898 -1.093 1.00 0.20 C ATOM 983 CG ASP A 64 11.957 -9.306 0.213 1.00 0.21 C ATOM 984 OD1 ASP A 64 12.656 -8.501 0.806 1.00 1.11 O ATOM 985 OD2 ASP A 64 10.860 -9.673 0.601 1.00 1.08 O ATOM 0 H ASP A 64 13.301 -7.599 -0.514 1.00 0.18 H new ATOM 0 HA ASP A 64 13.268 -9.152 -2.951 1.00 0.18 H new ATOM 0 HB2 ASP A 64 11.820 -10.678 -1.452 1.00 0.20 H new ATOM 0 HB3 ASP A 64 13.461 -10.367 -0.921 1.00 0.20 H new ATOM 990 N VAL A 65 10.509 -7.627 -2.016 1.00 0.16 N ATOM 991 CA VAL A 65 9.165 -7.237 -2.520 1.00 0.16 C ATOM 992 C VAL A 65 9.355 -6.219 -3.650 1.00 0.16 C ATOM 993 O VAL A 65 8.768 -6.329 -4.708 1.00 0.18 O ATOM 994 CB VAL A 65 8.340 -6.603 -1.389 1.00 0.16 C ATOM 995 CG1 VAL A 65 6.893 -6.425 -1.870 1.00 0.20 C ATOM 996 CG2 VAL A 65 8.365 -7.495 -0.119 1.00 0.19 C ATOM 0 H VAL A 65 10.777 -7.212 -1.124 1.00 0.16 H new ATOM 0 HA VAL A 65 8.635 -8.117 -2.885 1.00 0.16 H new ATOM 0 HB VAL A 65 8.772 -5.636 -1.133 1.00 0.16 H new ATOM 0 HG11 VAL A 65 6.298 -5.976 -1.075 1.00 0.20 H new ATOM 0 HG12 VAL A 65 6.878 -5.776 -2.746 1.00 0.20 H new ATOM 0 HG13 VAL A 65 6.474 -7.397 -2.131 1.00 0.20 H new ATOM 0 HG21 VAL A 65 7.774 -7.025 0.667 1.00 0.19 H new ATOM 0 HG22 VAL A 65 7.945 -8.473 -0.353 1.00 0.19 H new ATOM 0 HG23 VAL A 65 9.393 -7.614 0.222 1.00 0.19 H new ATOM 1006 N ALA A 66 10.184 -5.231 -3.428 1.00 0.15 N ATOM 1007 CA ALA A 66 10.436 -4.201 -4.479 1.00 0.16 C ATOM 1008 C ALA A 66 11.101 -4.870 -5.689 1.00 0.18 C ATOM 1009 O ALA A 66 10.884 -4.487 -6.822 1.00 0.21 O ATOM 1010 CB ALA A 66 11.357 -3.102 -3.897 1.00 0.17 C ATOM 0 H ALA A 66 10.700 -5.093 -2.559 1.00 0.15 H new ATOM 0 HA ALA A 66 9.497 -3.747 -4.797 1.00 0.16 H new ATOM 0 HB1 ALA A 66 11.546 -2.345 -4.658 1.00 0.17 H new ATOM 0 HB2 ALA A 66 10.872 -2.639 -3.037 1.00 0.17 H new ATOM 0 HB3 ALA A 66 12.302 -3.547 -3.585 1.00 0.17 H new ATOM 1016 N SER A 67 11.915 -5.861 -5.454 1.00 0.20 N ATOM 1017 CA SER A 67 12.599 -6.548 -6.583 1.00 0.23 C ATOM 1018 C SER A 67 11.554 -7.210 -7.480 1.00 0.24 C ATOM 1019 O SER A 67 11.556 -7.039 -8.683 1.00 0.27 O ATOM 1020 CB SER A 67 13.550 -7.612 -6.031 1.00 0.27 C ATOM 1021 OG SER A 67 14.698 -6.978 -5.483 1.00 0.35 O ATOM 0 H SER A 67 12.136 -6.225 -4.527 1.00 0.20 H new ATOM 0 HA SER A 67 13.168 -5.821 -7.163 1.00 0.23 H new ATOM 0 HB2 SER A 67 13.047 -8.204 -5.266 1.00 0.27 H new ATOM 0 HB3 SER A 67 13.844 -8.300 -6.824 1.00 0.27 H new ATOM 0 HG SER A 67 14.544 -6.785 -4.535 1.00 0.35 H new ATOM 1027 N GLU A 68 10.660 -7.965 -6.905 1.00 0.26 N ATOM 1028 CA GLU A 68 9.615 -8.637 -7.726 1.00 0.30 C ATOM 1029 C GLU A 68 8.701 -7.585 -8.361 1.00 0.27 C ATOM 1030 O GLU A 68 8.248 -7.738 -9.478 1.00 0.30 O ATOM 1031 CB GLU A 68 8.787 -9.572 -6.836 1.00 0.34 C ATOM 1032 CG GLU A 68 7.610 -10.186 -7.644 1.00 0.42 C ATOM 1033 CD GLU A 68 7.503 -11.692 -7.370 1.00 1.58 C ATOM 1034 OE1 GLU A 68 8.512 -12.368 -7.490 1.00 2.35 O ATOM 1035 OE2 GLU A 68 6.415 -12.142 -7.048 1.00 2.38 O ATOM 0 H GLU A 68 10.608 -8.146 -5.902 1.00 0.26 H new ATOM 0 HA GLU A 68 10.093 -9.218 -8.514 1.00 0.30 H new ATOM 0 HB2 GLU A 68 9.421 -10.367 -6.444 1.00 0.34 H new ATOM 0 HB3 GLU A 68 8.400 -9.021 -5.979 1.00 0.34 H new ATOM 0 HG2 GLU A 68 6.677 -9.693 -7.372 1.00 0.42 H new ATOM 0 HG3 GLU A 68 7.762 -10.013 -8.709 1.00 0.42 H new ATOM 1042 N ALA A 69 8.427 -6.515 -7.661 1.00 0.25 N ATOM 1043 CA ALA A 69 7.543 -5.454 -8.230 1.00 0.26 C ATOM 1044 C ALA A 69 8.398 -4.482 -9.053 1.00 0.24 C ATOM 1045 O ALA A 69 7.895 -3.567 -9.674 1.00 0.28 O ATOM 1046 CB ALA A 69 6.844 -4.707 -7.078 1.00 0.28 C ATOM 0 H ALA A 69 8.777 -6.330 -6.721 1.00 0.25 H new ATOM 0 HA ALA A 69 6.785 -5.899 -8.875 1.00 0.26 H new ATOM 0 HB1 ALA A 69 6.197 -3.931 -7.487 1.00 0.28 H new ATOM 0 HB2 ALA A 69 6.246 -5.410 -6.499 1.00 0.28 H new ATOM 0 HB3 ALA A 69 7.594 -4.251 -6.432 1.00 0.28 H new ATOM 1052 N GLU A 70 9.687 -4.685 -9.068 1.00 0.24 N ATOM 1053 CA GLU A 70 10.582 -3.789 -9.854 1.00 0.27 C ATOM 1054 C GLU A 70 10.206 -2.323 -9.614 1.00 0.22 C ATOM 1055 O GLU A 70 9.963 -1.575 -10.540 1.00 0.25 O ATOM 1056 CB GLU A 70 10.445 -4.117 -11.342 1.00 0.35 C ATOM 1057 CG GLU A 70 10.772 -5.594 -11.567 1.00 0.54 C ATOM 1058 CD GLU A 70 10.753 -5.901 -13.066 1.00 1.15 C ATOM 1059 OE1 GLU A 70 9.825 -5.466 -13.728 1.00 1.84 O ATOM 1060 OE2 GLU A 70 11.666 -6.567 -13.526 1.00 1.87 O ATOM 0 H GLU A 70 10.161 -5.437 -8.567 1.00 0.24 H new ATOM 0 HA GLU A 70 11.613 -3.945 -9.536 1.00 0.27 H new ATOM 0 HB2 GLU A 70 9.432 -3.901 -11.682 1.00 0.35 H new ATOM 0 HB3 GLU A 70 11.118 -3.491 -11.928 1.00 0.35 H new ATOM 0 HG2 GLU A 70 11.752 -5.828 -11.150 1.00 0.54 H new ATOM 0 HG3 GLU A 70 10.047 -6.221 -11.048 1.00 0.54 H new ATOM 1067 N VAL A 71 10.170 -1.905 -8.379 1.00 0.20 N ATOM 1068 CA VAL A 71 9.826 -0.485 -8.080 1.00 0.18 C ATOM 1069 C VAL A 71 11.065 0.376 -8.330 1.00 0.24 C ATOM 1070 O VAL A 71 12.169 -0.007 -7.996 1.00 0.34 O ATOM 1071 CB VAL A 71 9.387 -0.355 -6.618 1.00 0.21 C ATOM 1072 CG1 VAL A 71 8.835 1.051 -6.377 1.00 0.24 C ATOM 1073 CG2 VAL A 71 8.293 -1.384 -6.309 1.00 0.25 C ATOM 0 H VAL A 71 10.364 -2.485 -7.563 1.00 0.20 H new ATOM 0 HA VAL A 71 9.008 -0.155 -8.720 1.00 0.18 H new ATOM 0 HB VAL A 71 10.245 -0.533 -5.970 1.00 0.21 H new ATOM 0 HG11 VAL A 71 8.522 1.146 -5.337 1.00 0.24 H new ATOM 0 HG12 VAL A 71 9.609 1.788 -6.591 1.00 0.24 H new ATOM 0 HG13 VAL A 71 7.980 1.223 -7.030 1.00 0.24 H new ATOM 0 HG21 VAL A 71 7.985 -1.286 -5.268 1.00 0.25 H new ATOM 0 HG22 VAL A 71 7.435 -1.210 -6.959 1.00 0.25 H new ATOM 0 HG23 VAL A 71 8.680 -2.389 -6.480 1.00 0.25 H new ATOM 1083 N LYS A 72 10.898 1.527 -8.936 1.00 0.24 N ATOM 1084 CA LYS A 72 12.074 2.408 -9.232 1.00 0.33 C ATOM 1085 C LYS A 72 11.754 3.856 -8.852 1.00 0.28 C ATOM 1086 O LYS A 72 12.540 4.755 -9.075 1.00 0.26 O ATOM 1087 CB LYS A 72 12.391 2.308 -10.725 1.00 0.43 C ATOM 1088 CG LYS A 72 12.382 0.830 -11.125 1.00 0.56 C ATOM 1089 CD LYS A 72 12.950 0.660 -12.538 1.00 1.14 C ATOM 1090 CE LYS A 72 12.977 -0.833 -12.918 1.00 1.28 C ATOM 1091 NZ LYS A 72 14.098 -1.084 -13.865 1.00 2.16 N ATOM 0 H LYS A 72 9.997 1.896 -9.239 1.00 0.24 H new ATOM 0 HA LYS A 72 12.937 2.087 -8.650 1.00 0.33 H new ATOM 0 HB2 LYS A 72 11.655 2.862 -11.307 1.00 0.43 H new ATOM 0 HB3 LYS A 72 13.364 2.752 -10.936 1.00 0.43 H new ATOM 0 HG2 LYS A 72 12.973 0.250 -10.416 1.00 0.56 H new ATOM 0 HG3 LYS A 72 11.364 0.441 -11.085 1.00 0.56 H new ATOM 0 HD2 LYS A 72 12.342 1.215 -13.253 1.00 1.14 H new ATOM 0 HD3 LYS A 72 13.957 1.075 -12.587 1.00 1.14 H new ATOM 0 HE2 LYS A 72 13.098 -1.445 -12.024 1.00 1.28 H new ATOM 0 HE3 LYS A 72 12.030 -1.120 -13.375 1.00 1.28 H new ATOM 0 HZ1 LYS A 72 14.117 -2.092 -14.122 1.00 2.16 H new ATOM 0 HZ2 LYS A 72 13.963 -0.511 -14.722 1.00 2.16 H new ATOM 0 HZ3 LYS A 72 14.998 -0.825 -13.413 1.00 2.16 H new ATOM 1105 N ALA A 73 10.612 4.087 -8.261 1.00 0.25 N ATOM 1106 CA ALA A 73 10.247 5.477 -7.844 1.00 0.22 C ATOM 1107 C ALA A 73 9.291 5.391 -6.649 1.00 0.22 C ATOM 1108 O ALA A 73 8.233 4.812 -6.748 1.00 0.30 O ATOM 1109 CB ALA A 73 9.571 6.212 -9.027 1.00 0.21 C ATOM 0 H ALA A 73 9.914 3.374 -8.048 1.00 0.25 H new ATOM 0 HA ALA A 73 11.139 6.034 -7.557 1.00 0.22 H new ATOM 0 HB1 ALA A 73 9.305 7.224 -8.722 1.00 0.21 H new ATOM 0 HB2 ALA A 73 10.261 6.256 -9.870 1.00 0.21 H new ATOM 0 HB3 ALA A 73 8.670 5.674 -9.323 1.00 0.21 H new ATOM 1115 N THR A 74 9.647 5.969 -5.525 1.00 0.17 N ATOM 1116 CA THR A 74 8.743 5.916 -4.327 1.00 0.17 C ATOM 1117 C THR A 74 8.107 7.305 -4.131 1.00 0.16 C ATOM 1118 O THR A 74 8.727 8.296 -4.460 1.00 0.18 O ATOM 1119 CB THR A 74 9.571 5.575 -3.070 1.00 0.20 C ATOM 1120 OG1 THR A 74 10.668 6.469 -2.979 1.00 0.32 O ATOM 1121 CG2 THR A 74 10.109 4.135 -3.130 1.00 0.21 C ATOM 0 H THR A 74 10.522 6.474 -5.384 1.00 0.17 H new ATOM 0 HA THR A 74 7.975 5.158 -4.479 1.00 0.17 H new ATOM 0 HB THR A 74 8.923 5.668 -2.198 1.00 0.20 H new ATOM 0 HG1 THR A 74 11.197 6.258 -2.181 1.00 0.32 H new ATOM 0 HG21 THR A 74 10.688 3.925 -2.231 1.00 0.21 H new ATOM 0 HG22 THR A 74 9.274 3.437 -3.195 1.00 0.21 H new ATOM 0 HG23 THR A 74 10.747 4.021 -4.007 1.00 0.21 H new ATOM 1129 N PRO A 75 6.907 7.366 -3.576 1.00 0.15 N ATOM 1130 CA PRO A 75 6.103 6.192 -3.154 1.00 0.15 C ATOM 1131 C PRO A 75 5.412 5.564 -4.375 1.00 0.12 C ATOM 1132 O PRO A 75 4.952 6.263 -5.256 1.00 0.14 O ATOM 1133 CB PRO A 75 5.050 6.786 -2.189 1.00 0.16 C ATOM 1134 CG PRO A 75 5.068 8.329 -2.385 1.00 0.18 C ATOM 1135 CD PRO A 75 6.269 8.666 -3.298 1.00 0.17 C ATOM 0 HA PRO A 75 6.704 5.410 -2.690 1.00 0.15 H new ATOM 0 HB2 PRO A 75 4.060 6.382 -2.403 1.00 0.16 H new ATOM 0 HB3 PRO A 75 5.284 6.526 -1.157 1.00 0.16 H new ATOM 0 HG2 PRO A 75 4.136 8.669 -2.836 1.00 0.18 H new ATOM 0 HG3 PRO A 75 5.162 8.837 -1.425 1.00 0.18 H new ATOM 0 HD2 PRO A 75 5.943 9.151 -4.218 1.00 0.17 H new ATOM 0 HD3 PRO A 75 6.961 9.349 -2.805 1.00 0.17 H new ATOM 1143 N THR A 76 5.309 4.253 -4.416 1.00 0.11 N ATOM 1144 CA THR A 76 4.613 3.577 -5.565 1.00 0.10 C ATOM 1145 C THR A 76 3.350 2.916 -5.033 1.00 0.11 C ATOM 1146 O THR A 76 3.411 1.999 -4.240 1.00 0.15 O ATOM 1147 CB THR A 76 5.524 2.499 -6.189 1.00 0.12 C ATOM 1148 OG1 THR A 76 6.849 2.992 -6.226 1.00 0.13 O ATOM 1149 CG2 THR A 76 5.078 2.140 -7.628 1.00 0.13 C ATOM 0 H THR A 76 5.676 3.622 -3.704 1.00 0.11 H new ATOM 0 HA THR A 76 4.372 4.315 -6.331 1.00 0.10 H new ATOM 0 HB THR A 76 5.459 1.597 -5.580 1.00 0.12 H new ATOM 0 HG1 THR A 76 6.858 3.873 -6.656 1.00 0.13 H new ATOM 0 HG21 THR A 76 5.742 1.378 -8.035 1.00 0.13 H new ATOM 0 HG22 THR A 76 4.057 1.758 -7.608 1.00 0.13 H new ATOM 0 HG23 THR A 76 5.120 3.031 -8.255 1.00 0.13 H new ATOM 1157 N PHE A 77 2.201 3.368 -5.451 1.00 0.09 N ATOM 1158 CA PHE A 77 0.946 2.746 -4.948 1.00 0.10 C ATOM 1159 C PHE A 77 0.558 1.591 -5.858 1.00 0.10 C ATOM 1160 O PHE A 77 0.307 1.762 -7.034 1.00 0.16 O ATOM 1161 CB PHE A 77 -0.176 3.779 -4.912 1.00 0.10 C ATOM 1162 CG PHE A 77 0.124 4.778 -3.826 1.00 0.10 C ATOM 1163 CD1 PHE A 77 -0.120 4.441 -2.482 1.00 0.09 C ATOM 1164 CD2 PHE A 77 0.651 6.041 -4.155 1.00 0.11 C ATOM 1165 CE1 PHE A 77 0.162 5.371 -1.464 1.00 0.10 C ATOM 1166 CE2 PHE A 77 0.932 6.972 -3.139 1.00 0.12 C ATOM 1167 CZ PHE A 77 0.688 6.641 -1.793 1.00 0.11 C ATOM 0 H PHE A 77 2.077 4.134 -6.113 1.00 0.09 H new ATOM 0 HA PHE A 77 1.109 2.374 -3.936 1.00 0.10 H new ATOM 0 HB2 PHE A 77 -0.258 4.282 -5.876 1.00 0.10 H new ATOM 0 HB3 PHE A 77 -1.133 3.292 -4.724 1.00 0.10 H new ATOM 0 HD1 PHE A 77 -0.523 3.471 -2.232 1.00 0.09 H new ATOM 0 HD2 PHE A 77 0.840 6.295 -5.188 1.00 0.11 H new ATOM 0 HE1 PHE A 77 -0.024 5.114 -0.431 1.00 0.10 H new ATOM 0 HE2 PHE A 77 1.335 7.941 -3.392 1.00 0.12 H new ATOM 0 HZ PHE A 77 0.902 7.356 -1.013 1.00 0.11 H new ATOM 1177 N GLN A 78 0.511 0.412 -5.304 1.00 0.10 N ATOM 1178 CA GLN A 78 0.146 -0.797 -6.090 1.00 0.11 C ATOM 1179 C GLN A 78 -1.170 -1.335 -5.539 1.00 0.10 C ATOM 1180 O GLN A 78 -1.376 -1.384 -4.342 1.00 0.12 O ATOM 1181 CB GLN A 78 1.251 -1.842 -5.920 1.00 0.14 C ATOM 1182 CG GLN A 78 2.617 -1.204 -6.202 1.00 0.14 C ATOM 1183 CD GLN A 78 3.644 -2.300 -6.504 1.00 0.20 C ATOM 1184 OE1 GLN A 78 3.680 -3.316 -5.839 1.00 1.03 O ATOM 1185 NE2 GLN A 78 4.483 -2.138 -7.490 1.00 1.19 N ATOM 0 H GLN A 78 0.714 0.233 -4.321 1.00 0.10 H new ATOM 0 HA GLN A 78 0.036 -0.561 -7.148 1.00 0.11 H new ATOM 0 HB2 GLN A 78 1.230 -2.246 -4.908 1.00 0.14 H new ATOM 0 HB3 GLN A 78 1.082 -2.677 -6.600 1.00 0.14 H new ATOM 0 HG2 GLN A 78 2.542 -0.519 -7.047 1.00 0.14 H new ATOM 0 HG3 GLN A 78 2.940 -0.616 -5.343 1.00 0.14 H new ATOM 0 HE21 GLN A 78 4.454 -1.286 -8.049 1.00 1.19 H new ATOM 0 HE22 GLN A 78 5.168 -2.864 -7.701 1.00 1.19 H new ATOM 1194 N PHE A 79 -2.075 -1.710 -6.403 1.00 0.10 N ATOM 1195 CA PHE A 79 -3.408 -2.215 -5.947 1.00 0.10 C ATOM 1196 C PHE A 79 -3.525 -3.707 -6.245 1.00 0.11 C ATOM 1197 O PHE A 79 -3.363 -4.142 -7.368 1.00 0.15 O ATOM 1198 CB PHE A 79 -4.507 -1.451 -6.695 1.00 0.12 C ATOM 1199 CG PHE A 79 -4.477 0.001 -6.266 1.00 0.12 C ATOM 1200 CD1 PHE A 79 -3.395 0.818 -6.634 1.00 0.11 C ATOM 1201 CD2 PHE A 79 -5.516 0.528 -5.482 1.00 0.13 C ATOM 1202 CE1 PHE A 79 -3.349 2.163 -6.223 1.00 0.12 C ATOM 1203 CE2 PHE A 79 -5.473 1.870 -5.061 1.00 0.14 C ATOM 1204 CZ PHE A 79 -4.391 2.688 -5.432 1.00 0.13 C ATOM 0 H PHE A 79 -1.949 -1.689 -7.415 1.00 0.10 H new ATOM 0 HA PHE A 79 -3.514 -2.061 -4.873 1.00 0.10 H new ATOM 0 HB2 PHE A 79 -4.354 -1.529 -7.771 1.00 0.12 H new ATOM 0 HB3 PHE A 79 -5.482 -1.887 -6.479 1.00 0.12 H new ATOM 0 HD1 PHE A 79 -2.595 0.412 -7.235 1.00 0.11 H new ATOM 0 HD2 PHE A 79 -6.350 -0.098 -5.201 1.00 0.13 H new ATOM 0 HE1 PHE A 79 -2.519 2.790 -6.512 1.00 0.12 H new ATOM 0 HE2 PHE A 79 -6.270 2.272 -4.453 1.00 0.14 H new ATOM 0 HZ PHE A 79 -4.358 3.719 -5.111 1.00 0.13 H new ATOM 1214 N PHE A 80 -3.812 -4.493 -5.235 1.00 0.10 N ATOM 1215 CA PHE A 80 -3.954 -5.969 -5.424 1.00 0.11 C ATOM 1216 C PHE A 80 -5.335 -6.400 -4.940 1.00 0.10 C ATOM 1217 O PHE A 80 -5.963 -5.728 -4.145 1.00 0.10 O ATOM 1218 CB PHE A 80 -2.887 -6.702 -4.604 1.00 0.12 C ATOM 1219 CG PHE A 80 -1.532 -6.537 -5.253 1.00 0.13 C ATOM 1220 CD1 PHE A 80 -1.114 -7.427 -6.262 1.00 0.25 C ATOM 1221 CD2 PHE A 80 -0.684 -5.494 -4.841 1.00 0.11 C ATOM 1222 CE1 PHE A 80 0.154 -7.272 -6.856 1.00 0.27 C ATOM 1223 CE2 PHE A 80 0.583 -5.338 -5.435 1.00 0.12 C ATOM 1224 CZ PHE A 80 1.003 -6.226 -6.442 1.00 0.18 C ATOM 0 H PHE A 80 -3.955 -4.170 -4.278 1.00 0.10 H new ATOM 0 HA PHE A 80 -3.831 -6.213 -6.479 1.00 0.11 H new ATOM 0 HB2 PHE A 80 -2.863 -6.308 -3.588 1.00 0.12 H new ATOM 0 HB3 PHE A 80 -3.137 -7.760 -4.530 1.00 0.12 H new ATOM 0 HD1 PHE A 80 -1.765 -8.228 -6.580 1.00 0.25 H new ATOM 0 HD2 PHE A 80 -1.005 -4.812 -4.068 1.00 0.11 H new ATOM 0 HE1 PHE A 80 0.475 -7.955 -7.629 1.00 0.27 H new ATOM 0 HE2 PHE A 80 1.233 -4.536 -5.117 1.00 0.12 H new ATOM 0 HZ PHE A 80 1.975 -6.106 -6.897 1.00 0.18 H new ATOM 1234 N LYS A 81 -5.818 -7.516 -5.412 1.00 0.10 N ATOM 1235 CA LYS A 81 -7.157 -7.990 -4.980 1.00 0.10 C ATOM 1236 C LYS A 81 -7.163 -9.510 -5.136 1.00 0.11 C ATOM 1237 O LYS A 81 -6.871 -10.029 -6.195 1.00 0.13 O ATOM 1238 CB LYS A 81 -8.221 -7.336 -5.878 1.00 0.12 C ATOM 1239 CG LYS A 81 -9.589 -7.303 -5.173 1.00 0.13 C ATOM 1240 CD LYS A 81 -10.529 -6.341 -5.925 1.00 0.19 C ATOM 1241 CE LYS A 81 -11.764 -6.015 -5.072 1.00 0.26 C ATOM 1242 NZ LYS A 81 -12.763 -7.112 -5.198 1.00 1.50 N ATOM 0 H LYS A 81 -5.339 -8.120 -6.080 1.00 0.10 H new ATOM 0 HA LYS A 81 -7.375 -7.725 -3.946 1.00 0.10 H new ATOM 0 HB2 LYS A 81 -7.914 -6.322 -6.133 1.00 0.12 H new ATOM 0 HB3 LYS A 81 -8.303 -7.889 -6.814 1.00 0.12 H new ATOM 0 HG2 LYS A 81 -10.021 -8.304 -5.146 1.00 0.13 H new ATOM 0 HG3 LYS A 81 -9.470 -6.979 -4.139 1.00 0.13 H new ATOM 0 HD2 LYS A 81 -9.997 -5.422 -6.170 1.00 0.19 H new ATOM 0 HD3 LYS A 81 -10.840 -6.791 -6.868 1.00 0.19 H new ATOM 0 HE2 LYS A 81 -11.475 -5.891 -4.028 1.00 0.26 H new ATOM 0 HE3 LYS A 81 -12.203 -5.071 -5.395 1.00 0.26 H new ATOM 0 HZ1 LYS A 81 -13.698 -6.708 -5.406 1.00 1.50 H new ATOM 0 HZ2 LYS A 81 -12.482 -7.750 -5.970 1.00 1.50 H new ATOM 0 HZ3 LYS A 81 -12.807 -7.646 -4.306 1.00 1.50 H new ATOM 1256 N LYS A 82 -7.454 -10.230 -4.089 1.00 0.12 N ATOM 1257 CA LYS A 82 -7.436 -11.715 -4.187 1.00 0.15 C ATOM 1258 C LYS A 82 -6.072 -12.193 -4.709 1.00 0.16 C ATOM 1259 O LYS A 82 -5.973 -13.208 -5.369 1.00 0.25 O ATOM 1260 CB LYS A 82 -8.557 -12.190 -5.129 1.00 0.17 C ATOM 1261 CG LYS A 82 -9.888 -12.254 -4.365 1.00 0.23 C ATOM 1262 CD LYS A 82 -11.017 -12.755 -5.295 1.00 0.34 C ATOM 1263 CE LYS A 82 -11.734 -11.569 -5.965 1.00 0.97 C ATOM 1264 NZ LYS A 82 -12.356 -12.022 -7.238 1.00 1.69 N ATOM 0 H LYS A 82 -7.703 -9.856 -3.173 1.00 0.12 H new ATOM 0 HA LYS A 82 -7.601 -12.138 -3.196 1.00 0.15 H new ATOM 0 HB2 LYS A 82 -8.646 -11.509 -5.976 1.00 0.17 H new ATOM 0 HB3 LYS A 82 -8.312 -13.172 -5.534 1.00 0.17 H new ATOM 0 HG2 LYS A 82 -9.791 -12.920 -3.508 1.00 0.23 H new ATOM 0 HG3 LYS A 82 -10.139 -11.268 -3.975 1.00 0.23 H new ATOM 0 HD2 LYS A 82 -10.602 -13.414 -6.058 1.00 0.34 H new ATOM 0 HD3 LYS A 82 -11.734 -13.343 -4.722 1.00 0.34 H new ATOM 0 HE2 LYS A 82 -12.497 -11.167 -5.298 1.00 0.97 H new ATOM 0 HE3 LYS A 82 -11.025 -10.764 -6.160 1.00 0.97 H new ATOM 0 HZ1 LYS A 82 -12.841 -11.221 -7.692 1.00 1.69 H new ATOM 0 HZ2 LYS A 82 -11.618 -12.386 -7.875 1.00 1.69 H new ATOM 0 HZ3 LYS A 82 -13.044 -12.776 -7.039 1.00 1.69 H new ATOM 1278 N GLY A 83 -5.016 -11.489 -4.395 1.00 0.15 N ATOM 1279 CA GLY A 83 -3.662 -11.928 -4.851 1.00 0.16 C ATOM 1280 C GLY A 83 -3.406 -11.509 -6.300 1.00 0.17 C ATOM 1281 O GLY A 83 -2.393 -11.857 -6.874 1.00 0.22 O ATOM 0 H GLY A 83 -5.031 -10.631 -3.844 1.00 0.15 H new ATOM 0 HA2 GLY A 83 -2.899 -11.495 -4.204 1.00 0.16 H new ATOM 0 HA3 GLY A 83 -3.578 -13.011 -4.762 1.00 0.16 H new ATOM 1285 N GLN A 84 -4.310 -10.775 -6.905 1.00 0.16 N ATOM 1286 CA GLN A 84 -4.110 -10.346 -8.333 1.00 0.18 C ATOM 1287 C GLN A 84 -3.968 -8.824 -8.425 1.00 0.15 C ATOM 1288 O GLN A 84 -4.540 -8.089 -7.652 1.00 0.13 O ATOM 1289 CB GLN A 84 -5.316 -10.781 -9.151 1.00 0.22 C ATOM 1290 CG GLN A 84 -5.442 -12.304 -9.100 1.00 0.28 C ATOM 1291 CD GLN A 84 -6.441 -12.744 -10.162 1.00 1.36 C ATOM 1292 OE1 GLN A 84 -6.420 -13.873 -10.612 1.00 1.45 O ATOM 1293 NE2 GLN A 84 -7.321 -11.882 -10.584 1.00 2.43 N ATOM 0 H GLN A 84 -5.177 -10.453 -6.475 1.00 0.16 H new ATOM 0 HA GLN A 84 -3.200 -10.808 -8.717 1.00 0.18 H new ATOM 0 HB2 GLN A 84 -6.221 -10.317 -8.760 1.00 0.22 H new ATOM 0 HB3 GLN A 84 -5.208 -10.448 -10.183 1.00 0.22 H new ATOM 0 HG2 GLN A 84 -4.473 -12.770 -9.276 1.00 0.28 H new ATOM 0 HG3 GLN A 84 -5.774 -12.623 -8.112 1.00 0.28 H new ATOM 0 HE21 GLN A 84 -7.333 -10.936 -10.202 1.00 2.43 H new ATOM 0 HE22 GLN A 84 -7.999 -12.152 -11.297 1.00 2.43 H new ATOM 1302 N LYS A 85 -3.204 -8.353 -9.379 1.00 0.17 N ATOM 1303 CA LYS A 85 -3.006 -6.880 -9.544 1.00 0.16 C ATOM 1304 C LYS A 85 -4.136 -6.290 -10.394 1.00 0.15 C ATOM 1305 O LYS A 85 -4.637 -6.927 -11.300 1.00 0.19 O ATOM 1306 CB LYS A 85 -1.662 -6.638 -10.235 1.00 0.20 C ATOM 1307 CG LYS A 85 -1.410 -5.131 -10.380 1.00 0.39 C ATOM 1308 CD LYS A 85 0.084 -4.874 -10.616 1.00 0.23 C ATOM 1309 CE LYS A 85 0.598 -5.778 -11.742 1.00 0.99 C ATOM 1310 NZ LYS A 85 1.941 -5.308 -12.185 1.00 1.57 N ATOM 0 H LYS A 85 -2.705 -8.931 -10.056 1.00 0.17 H new ATOM 0 HA LYS A 85 -3.015 -6.398 -8.566 1.00 0.16 H new ATOM 0 HB2 LYS A 85 -0.859 -7.095 -9.657 1.00 0.20 H new ATOM 0 HB3 LYS A 85 -1.658 -7.112 -11.217 1.00 0.20 H new ATOM 0 HG2 LYS A 85 -1.992 -4.734 -11.211 1.00 0.39 H new ATOM 0 HG3 LYS A 85 -1.741 -4.610 -9.482 1.00 0.39 H new ATOM 0 HD2 LYS A 85 0.245 -3.828 -10.876 1.00 0.23 H new ATOM 0 HD3 LYS A 85 0.644 -5.065 -9.700 1.00 0.23 H new ATOM 0 HE2 LYS A 85 0.658 -6.810 -11.395 1.00 0.99 H new ATOM 0 HE3 LYS A 85 -0.098 -5.764 -12.580 1.00 0.99 H new ATOM 0 HZ1 LYS A 85 2.289 -5.922 -12.949 1.00 1.57 H new ATOM 0 HZ2 LYS A 85 1.870 -4.330 -12.532 1.00 1.57 H new ATOM 0 HZ3 LYS A 85 2.603 -5.344 -11.384 1.00 1.57 H new ATOM 1324 N VAL A 86 -4.548 -5.075 -10.101 1.00 0.13 N ATOM 1325 CA VAL A 86 -5.656 -4.430 -10.883 1.00 0.15 C ATOM 1326 C VAL A 86 -5.244 -3.018 -11.325 1.00 0.19 C ATOM 1327 O VAL A 86 -5.774 -2.487 -12.280 1.00 0.30 O ATOM 1328 CB VAL A 86 -6.910 -4.332 -10.004 1.00 0.16 C ATOM 1329 CG1 VAL A 86 -7.540 -5.722 -9.810 1.00 0.22 C ATOM 1330 CG2 VAL A 86 -6.524 -3.750 -8.639 1.00 0.22 C ATOM 0 H VAL A 86 -4.163 -4.501 -9.351 1.00 0.13 H new ATOM 0 HA VAL A 86 -5.863 -5.036 -11.765 1.00 0.15 H new ATOM 0 HB VAL A 86 -7.637 -3.684 -10.493 1.00 0.16 H new ATOM 0 HG11 VAL A 86 -8.428 -5.635 -9.184 1.00 0.22 H new ATOM 0 HG12 VAL A 86 -7.818 -6.134 -10.780 1.00 0.22 H new ATOM 0 HG13 VAL A 86 -6.820 -6.384 -9.328 1.00 0.22 H new ATOM 0 HG21 VAL A 86 -7.411 -3.678 -8.010 1.00 0.22 H new ATOM 0 HG22 VAL A 86 -5.792 -4.400 -8.160 1.00 0.22 H new ATOM 0 HG23 VAL A 86 -6.094 -2.758 -8.775 1.00 0.22 H new ATOM 1340 N GLY A 87 -4.315 -2.397 -10.645 1.00 0.17 N ATOM 1341 CA GLY A 87 -3.902 -1.018 -11.053 1.00 0.21 C ATOM 1342 C GLY A 87 -2.677 -0.571 -10.250 1.00 0.15 C ATOM 1343 O GLY A 87 -2.221 -1.261 -9.359 1.00 0.14 O ATOM 0 H GLY A 87 -3.828 -2.778 -9.834 1.00 0.17 H new ATOM 0 HA2 GLY A 87 -3.673 -1.000 -12.119 1.00 0.21 H new ATOM 0 HA3 GLY A 87 -4.725 -0.322 -10.892 1.00 0.21 H new ATOM 1347 N GLU A 88 -2.139 0.582 -10.560 1.00 0.14 N ATOM 1348 CA GLU A 88 -0.943 1.071 -9.814 1.00 0.11 C ATOM 1349 C GLU A 88 -0.580 2.485 -10.264 1.00 0.10 C ATOM 1350 O GLU A 88 -0.832 2.876 -11.387 1.00 0.11 O ATOM 1351 CB GLU A 88 0.241 0.145 -10.087 1.00 0.13 C ATOM 1352 CG GLU A 88 0.364 -0.090 -11.594 1.00 0.23 C ATOM 1353 CD GLU A 88 1.638 -0.885 -11.887 1.00 1.17 C ATOM 1354 OE1 GLU A 88 2.027 -1.675 -11.043 1.00 1.94 O ATOM 1355 OE2 GLU A 88 2.203 -0.690 -12.951 1.00 1.93 O ATOM 0 H GLU A 88 -2.476 1.203 -11.295 1.00 0.14 H new ATOM 0 HA GLU A 88 -1.174 1.080 -8.749 1.00 0.11 H new ATOM 0 HB2 GLU A 88 1.159 0.587 -9.700 1.00 0.13 H new ATOM 0 HB3 GLU A 88 0.102 -0.804 -9.570 1.00 0.13 H new ATOM 0 HG2 GLU A 88 -0.508 -0.633 -11.960 1.00 0.23 H new ATOM 0 HG3 GLU A 88 0.390 0.864 -12.120 1.00 0.23 H new ATOM 1362 N PHE A 89 0.033 3.246 -9.399 1.00 0.09 N ATOM 1363 CA PHE A 89 0.439 4.626 -9.785 1.00 0.09 C ATOM 1364 C PHE A 89 1.364 5.226 -8.722 1.00 0.08 C ATOM 1365 O PHE A 89 1.094 5.169 -7.542 1.00 0.08 O ATOM 1366 CB PHE A 89 -0.801 5.517 -9.992 1.00 0.10 C ATOM 1367 CG PHE A 89 -1.396 5.955 -8.668 1.00 0.10 C ATOM 1368 CD1 PHE A 89 -0.768 6.960 -7.901 1.00 0.10 C ATOM 1369 CD2 PHE A 89 -2.592 5.368 -8.209 1.00 0.11 C ATOM 1370 CE1 PHE A 89 -1.333 7.370 -6.681 1.00 0.11 C ATOM 1371 CE2 PHE A 89 -3.156 5.781 -6.989 1.00 0.12 C ATOM 1372 CZ PHE A 89 -2.529 6.783 -6.225 1.00 0.12 C ATOM 0 H PHE A 89 0.269 2.973 -8.445 1.00 0.09 H new ATOM 0 HA PHE A 89 0.984 4.576 -10.728 1.00 0.09 H new ATOM 0 HB2 PHE A 89 -0.526 6.395 -10.577 1.00 0.10 H new ATOM 0 HB3 PHE A 89 -1.550 4.972 -10.567 1.00 0.10 H new ATOM 0 HD1 PHE A 89 0.147 7.414 -8.252 1.00 0.10 H new ATOM 0 HD2 PHE A 89 -3.076 4.600 -8.795 1.00 0.11 H new ATOM 0 HE1 PHE A 89 -0.849 8.136 -6.093 1.00 0.11 H new ATOM 0 HE2 PHE A 89 -4.072 5.329 -6.638 1.00 0.12 H new ATOM 0 HZ PHE A 89 -2.965 7.101 -5.290 1.00 0.12 H new ATOM 1382 N SER A 90 2.458 5.809 -9.144 1.00 0.09 N ATOM 1383 CA SER A 90 3.418 6.433 -8.179 1.00 0.09 C ATOM 1384 C SER A 90 3.255 7.953 -8.231 1.00 0.10 C ATOM 1385 O SER A 90 2.311 8.465 -8.800 1.00 0.15 O ATOM 1386 CB SER A 90 4.847 6.058 -8.576 1.00 0.10 C ATOM 1387 OG SER A 90 5.277 6.902 -9.636 1.00 0.12 O ATOM 0 H SER A 90 2.730 5.880 -10.124 1.00 0.09 H new ATOM 0 HA SER A 90 3.217 6.076 -7.169 1.00 0.09 H new ATOM 0 HB2 SER A 90 5.514 6.162 -7.720 1.00 0.10 H new ATOM 0 HB3 SER A 90 4.888 5.014 -8.887 1.00 0.10 H new ATOM 0 HG SER A 90 6.184 7.224 -9.450 1.00 0.12 H new ATOM 1393 N GLY A 91 4.162 8.679 -7.640 1.00 0.13 N ATOM 1394 CA GLY A 91 4.055 10.170 -7.652 1.00 0.14 C ATOM 1395 C GLY A 91 3.227 10.626 -6.450 1.00 0.13 C ATOM 1396 O GLY A 91 2.159 10.110 -6.188 1.00 0.16 O ATOM 0 H GLY A 91 4.974 8.307 -7.148 1.00 0.13 H new ATOM 0 HA2 GLY A 91 5.048 10.618 -7.615 1.00 0.14 H new ATOM 0 HA3 GLY A 91 3.588 10.505 -8.578 1.00 0.14 H new ATOM 1400 N ALA A 92 3.719 11.578 -5.706 1.00 0.12 N ATOM 1401 CA ALA A 92 2.968 12.055 -4.505 1.00 0.13 C ATOM 1402 C ALA A 92 1.564 12.551 -4.887 1.00 0.14 C ATOM 1403 O ALA A 92 1.379 13.696 -5.247 1.00 0.18 O ATOM 1404 CB ALA A 92 3.742 13.205 -3.846 1.00 0.16 C ATOM 0 H ALA A 92 4.608 12.048 -5.876 1.00 0.12 H new ATOM 0 HA ALA A 92 2.864 11.219 -3.813 1.00 0.13 H new ATOM 0 HB1 ALA A 92 3.197 13.555 -2.970 1.00 0.16 H new ATOM 0 HB2 ALA A 92 4.728 12.853 -3.543 1.00 0.16 H new ATOM 0 HB3 ALA A 92 3.851 14.024 -4.557 1.00 0.16 H new ATOM 1410 N ASN A 93 0.569 11.710 -4.764 1.00 0.14 N ATOM 1411 CA ASN A 93 -0.833 12.142 -5.066 1.00 0.17 C ATOM 1412 C ASN A 93 -1.765 11.478 -4.049 1.00 0.14 C ATOM 1413 O ASN A 93 -2.420 10.496 -4.339 1.00 0.15 O ATOM 1414 CB ASN A 93 -1.238 11.729 -6.489 1.00 0.21 C ATOM 1415 CG ASN A 93 -2.419 12.594 -6.944 1.00 0.26 C ATOM 1416 OD1 ASN A 93 -3.522 12.438 -6.461 1.00 1.12 O ATOM 1417 ND2 ASN A 93 -2.226 13.520 -7.844 1.00 1.10 N ATOM 0 H ASN A 93 0.666 10.739 -4.467 1.00 0.14 H new ATOM 0 HA ASN A 93 -0.903 13.228 -5.000 1.00 0.17 H new ATOM 0 HB2 ASN A 93 -0.396 11.853 -7.171 1.00 0.21 H new ATOM 0 HB3 ASN A 93 -1.513 10.675 -6.511 1.00 0.21 H new ATOM 0 HD21 ASN A 93 -3.002 14.112 -8.141 1.00 1.10 H new ATOM 0 HD22 ASN A 93 -1.300 13.651 -8.250 1.00 1.10 H new ATOM 1424 N LYS A 94 -1.809 11.988 -2.849 1.00 0.15 N ATOM 1425 CA LYS A 94 -2.676 11.363 -1.810 1.00 0.15 C ATOM 1426 C LYS A 94 -4.152 11.482 -2.188 1.00 0.15 C ATOM 1427 O LYS A 94 -4.949 10.622 -1.873 1.00 0.16 O ATOM 1428 CB LYS A 94 -2.444 12.044 -0.456 1.00 0.20 C ATOM 1429 CG LYS A 94 -2.510 13.589 -0.600 1.00 0.28 C ATOM 1430 CD LYS A 94 -1.096 14.199 -0.575 1.00 0.78 C ATOM 1431 CE LYS A 94 -0.624 14.355 0.875 1.00 0.39 C ATOM 1432 NZ LYS A 94 0.763 14.901 0.891 1.00 1.20 N ATOM 0 H LYS A 94 -1.284 12.808 -2.543 1.00 0.15 H new ATOM 0 HA LYS A 94 -2.415 10.307 -1.741 1.00 0.15 H new ATOM 0 HB2 LYS A 94 -3.195 11.708 0.259 1.00 0.20 H new ATOM 0 HB3 LYS A 94 -1.472 11.752 -0.058 1.00 0.20 H new ATOM 0 HG2 LYS A 94 -3.008 13.851 -1.533 1.00 0.28 H new ATOM 0 HG3 LYS A 94 -3.107 14.009 0.209 1.00 0.28 H new ATOM 0 HD2 LYS A 94 -0.405 13.561 -1.126 1.00 0.78 H new ATOM 0 HD3 LYS A 94 -1.099 15.169 -1.072 1.00 0.78 H new ATOM 0 HE2 LYS A 94 -1.295 15.022 1.417 1.00 0.39 H new ATOM 0 HE3 LYS A 94 -0.653 13.391 1.384 1.00 0.39 H new ATOM 0 HZ1 LYS A 94 1.083 15.007 1.875 1.00 1.20 H new ATOM 0 HZ2 LYS A 94 1.399 14.249 0.388 1.00 1.20 H new ATOM 0 HZ3 LYS A 94 0.776 15.829 0.421 1.00 1.20 H new ATOM 1446 N GLU A 95 -4.533 12.540 -2.843 1.00 0.16 N ATOM 1447 CA GLU A 95 -5.963 12.699 -3.212 1.00 0.18 C ATOM 1448 C GLU A 95 -6.363 11.621 -4.220 1.00 0.16 C ATOM 1449 O GLU A 95 -7.506 11.213 -4.281 1.00 0.18 O ATOM 1450 CB GLU A 95 -6.176 14.085 -3.823 1.00 0.21 C ATOM 1451 CG GLU A 95 -5.850 15.161 -2.779 1.00 0.31 C ATOM 1452 CD GLU A 95 -6.471 16.495 -3.201 1.00 1.11 C ATOM 1453 OE1 GLU A 95 -6.960 16.572 -4.315 1.00 1.85 O ATOM 1454 OE2 GLU A 95 -6.449 17.415 -2.400 1.00 1.84 O ATOM 0 H GLU A 95 -3.918 13.299 -3.138 1.00 0.16 H new ATOM 0 HA GLU A 95 -6.581 12.595 -2.320 1.00 0.18 H new ATOM 0 HB2 GLU A 95 -5.540 14.209 -4.699 1.00 0.21 H new ATOM 0 HB3 GLU A 95 -7.207 14.191 -4.160 1.00 0.21 H new ATOM 0 HG2 GLU A 95 -6.234 14.863 -1.803 1.00 0.31 H new ATOM 0 HG3 GLU A 95 -4.770 15.268 -2.678 1.00 0.31 H new ATOM 1461 N LYS A 96 -5.437 11.150 -5.008 1.00 0.14 N ATOM 1462 CA LYS A 96 -5.784 10.097 -5.999 1.00 0.15 C ATOM 1463 C LYS A 96 -6.081 8.785 -5.266 1.00 0.13 C ATOM 1464 O LYS A 96 -6.896 8.004 -5.707 1.00 0.13 O ATOM 1465 CB LYS A 96 -4.633 9.896 -7.001 1.00 0.17 C ATOM 1466 CG LYS A 96 -4.894 8.638 -7.838 1.00 0.23 C ATOM 1467 CD LYS A 96 -3.924 8.573 -9.028 1.00 0.19 C ATOM 1468 CE LYS A 96 -4.353 9.541 -10.143 1.00 0.82 C ATOM 1469 NZ LYS A 96 -3.839 9.040 -11.450 1.00 1.69 N ATOM 0 H LYS A 96 -4.461 11.447 -5.008 1.00 0.14 H new ATOM 0 HA LYS A 96 -6.668 10.410 -6.554 1.00 0.15 H new ATOM 0 HB2 LYS A 96 -4.547 10.767 -7.651 1.00 0.17 H new ATOM 0 HB3 LYS A 96 -3.686 9.801 -6.469 1.00 0.17 H new ATOM 0 HG2 LYS A 96 -4.777 7.750 -7.217 1.00 0.23 H new ATOM 0 HG3 LYS A 96 -5.922 8.641 -8.199 1.00 0.23 H new ATOM 0 HD2 LYS A 96 -2.916 8.821 -8.694 1.00 0.19 H new ATOM 0 HD3 LYS A 96 -3.889 7.556 -9.418 1.00 0.19 H new ATOM 0 HE2 LYS A 96 -5.440 9.622 -10.173 1.00 0.82 H new ATOM 0 HE3 LYS A 96 -3.964 10.540 -9.944 1.00 0.82 H new ATOM 0 HZ1 LYS A 96 -4.126 9.691 -12.209 1.00 1.69 H new ATOM 0 HZ2 LYS A 96 -2.801 8.984 -11.416 1.00 1.69 H new ATOM 0 HZ3 LYS A 96 -4.231 8.095 -11.638 1.00 1.69 H new ATOM 1483 N LEU A 97 -5.431 8.514 -4.158 1.00 0.12 N ATOM 1484 CA LEU A 97 -5.723 7.227 -3.459 1.00 0.12 C ATOM 1485 C LEU A 97 -7.232 7.127 -3.237 1.00 0.11 C ATOM 1486 O LEU A 97 -7.811 6.060 -3.292 1.00 0.11 O ATOM 1487 CB LEU A 97 -5.020 7.151 -2.085 1.00 0.16 C ATOM 1488 CG LEU A 97 -3.507 6.881 -2.226 1.00 0.22 C ATOM 1489 CD1 LEU A 97 -2.811 7.207 -0.877 1.00 0.25 C ATOM 1490 CD2 LEU A 97 -3.245 5.394 -2.610 1.00 0.44 C ATOM 0 H LEU A 97 -4.730 9.111 -3.719 1.00 0.12 H new ATOM 0 HA LEU A 97 -5.355 6.409 -4.079 1.00 0.12 H new ATOM 0 HB2 LEU A 97 -5.173 8.086 -1.547 1.00 0.16 H new ATOM 0 HB3 LEU A 97 -5.475 6.361 -1.488 1.00 0.16 H new ATOM 0 HG LEU A 97 -3.104 7.513 -3.017 1.00 0.22 H new ATOM 0 HD11 LEU A 97 -1.741 7.020 -0.965 1.00 0.25 H new ATOM 0 HD12 LEU A 97 -2.977 8.255 -0.626 1.00 0.25 H new ATOM 0 HD13 LEU A 97 -3.226 6.576 -0.091 1.00 0.25 H new ATOM 0 HD21 LEU A 97 -2.172 5.226 -2.704 1.00 0.44 H new ATOM 0 HD22 LEU A 97 -3.648 4.742 -1.835 1.00 0.44 H new ATOM 0 HD23 LEU A 97 -3.732 5.172 -3.560 1.00 0.44 H new ATOM 1502 N GLU A 98 -7.872 8.233 -2.983 1.00 0.12 N ATOM 1503 CA GLU A 98 -9.345 8.201 -2.755 1.00 0.13 C ATOM 1504 C GLU A 98 -10.057 7.830 -4.058 1.00 0.12 C ATOM 1505 O GLU A 98 -10.826 6.891 -4.114 1.00 0.12 O ATOM 1506 CB GLU A 98 -9.827 9.577 -2.289 1.00 0.17 C ATOM 1507 CG GLU A 98 -11.290 9.479 -1.849 1.00 0.27 C ATOM 1508 CD GLU A 98 -11.805 10.867 -1.465 1.00 1.24 C ATOM 1509 OE1 GLU A 98 -11.049 11.815 -1.596 1.00 1.95 O ATOM 1510 OE2 GLU A 98 -12.947 10.959 -1.046 1.00 2.05 O ATOM 0 H GLU A 98 -7.442 9.156 -2.923 1.00 0.12 H new ATOM 0 HA GLU A 98 -9.572 7.459 -1.989 1.00 0.13 H new ATOM 0 HB2 GLU A 98 -9.210 9.931 -1.463 1.00 0.17 H new ATOM 0 HB3 GLU A 98 -9.726 10.303 -3.096 1.00 0.17 H new ATOM 0 HG2 GLU A 98 -11.896 9.066 -2.655 1.00 0.27 H new ATOM 0 HG3 GLU A 98 -11.381 8.799 -1.002 1.00 0.27 H new ATOM 1517 N ALA A 99 -9.810 8.570 -5.104 1.00 0.13 N ATOM 1518 CA ALA A 99 -10.474 8.277 -6.406 1.00 0.14 C ATOM 1519 C ALA A 99 -10.139 6.855 -6.865 1.00 0.12 C ATOM 1520 O ALA A 99 -10.986 6.144 -7.362 1.00 0.14 O ATOM 1521 CB ALA A 99 -9.987 9.276 -7.458 1.00 0.17 C ATOM 0 H ALA A 99 -9.175 9.368 -5.113 1.00 0.13 H new ATOM 0 HA ALA A 99 -11.553 8.364 -6.281 1.00 0.14 H new ATOM 0 HB1 ALA A 99 -10.471 9.065 -8.412 1.00 0.17 H new ATOM 0 HB2 ALA A 99 -10.236 10.289 -7.141 1.00 0.17 H new ATOM 0 HB3 ALA A 99 -8.907 9.187 -7.571 1.00 0.17 H new ATOM 1527 N THR A 100 -8.911 6.437 -6.712 1.00 0.11 N ATOM 1528 CA THR A 100 -8.526 5.064 -7.155 1.00 0.12 C ATOM 1529 C THR A 100 -9.226 4.022 -6.279 1.00 0.11 C ATOM 1530 O THR A 100 -9.766 3.051 -6.766 1.00 0.13 O ATOM 1531 CB THR A 100 -7.007 4.898 -7.042 1.00 0.13 C ATOM 1532 OG1 THR A 100 -6.369 6.078 -7.510 1.00 0.17 O ATOM 1533 CG2 THR A 100 -6.554 3.703 -7.885 1.00 0.16 C ATOM 0 H THR A 100 -8.157 6.986 -6.299 1.00 0.11 H new ATOM 0 HA THR A 100 -8.830 4.921 -8.192 1.00 0.12 H new ATOM 0 HB THR A 100 -6.738 4.725 -6.000 1.00 0.13 H new ATOM 0 HG1 THR A 100 -6.399 6.765 -6.812 1.00 0.17 H new ATOM 0 HG21 THR A 100 -5.473 3.588 -7.802 1.00 0.16 H new ATOM 0 HG22 THR A 100 -7.044 2.798 -7.526 1.00 0.16 H new ATOM 0 HG23 THR A 100 -6.822 3.871 -8.928 1.00 0.16 H new ATOM 1541 N ILE A 101 -9.226 4.213 -4.993 1.00 0.09 N ATOM 1542 CA ILE A 101 -9.901 3.228 -4.099 1.00 0.11 C ATOM 1543 C ILE A 101 -11.395 3.186 -4.452 1.00 0.14 C ATOM 1544 O ILE A 101 -11.960 2.132 -4.666 1.00 0.16 O ATOM 1545 CB ILE A 101 -9.709 3.656 -2.633 1.00 0.13 C ATOM 1546 CG1 ILE A 101 -8.252 3.369 -2.203 1.00 0.12 C ATOM 1547 CG2 ILE A 101 -10.678 2.871 -1.736 1.00 0.17 C ATOM 1548 CD1 ILE A 101 -7.870 4.215 -0.979 1.00 0.17 C ATOM 0 H ILE A 101 -8.790 5.005 -4.520 1.00 0.09 H new ATOM 0 HA ILE A 101 -9.470 2.236 -4.233 1.00 0.11 H new ATOM 0 HB ILE A 101 -9.913 4.722 -2.534 1.00 0.13 H new ATOM 0 HG12 ILE A 101 -8.138 2.310 -1.969 1.00 0.12 H new ATOM 0 HG13 ILE A 101 -7.574 3.588 -3.028 1.00 0.12 H new ATOM 0 HG21 ILE A 101 -10.541 3.175 -0.698 1.00 0.17 H new ATOM 0 HG22 ILE A 101 -11.704 3.076 -2.042 1.00 0.17 H new ATOM 0 HG23 ILE A 101 -10.478 1.804 -1.831 1.00 0.17 H new ATOM 0 HD11 ILE A 101 -6.841 3.997 -0.693 1.00 0.17 H new ATOM 0 HD12 ILE A 101 -7.962 5.273 -1.225 1.00 0.17 H new ATOM 0 HD13 ILE A 101 -8.535 3.976 -0.149 1.00 0.17 H new ATOM 1560 N ASN A 102 -12.034 4.322 -4.522 1.00 0.14 N ATOM 1561 CA ASN A 102 -13.484 4.341 -4.869 1.00 0.18 C ATOM 1562 C ASN A 102 -13.675 3.797 -6.288 1.00 0.19 C ATOM 1563 O ASN A 102 -14.776 3.505 -6.710 1.00 0.22 O ATOM 1564 CB ASN A 102 -14.011 5.777 -4.793 1.00 0.20 C ATOM 1565 CG ASN A 102 -15.542 5.762 -4.806 1.00 0.28 C ATOM 1566 OD1 ASN A 102 -16.149 4.863 -5.351 1.00 0.89 O ATOM 1567 ND2 ASN A 102 -16.197 6.729 -4.222 1.00 0.85 N ATOM 0 H ASN A 102 -11.615 5.237 -4.354 1.00 0.14 H new ATOM 0 HA ASN A 102 -14.035 3.718 -4.164 1.00 0.18 H new ATOM 0 HB2 ASN A 102 -13.649 6.261 -3.885 1.00 0.20 H new ATOM 0 HB3 ASN A 102 -13.636 6.358 -5.635 1.00 0.20 H new ATOM 0 HD21 ASN A 102 -17.217 6.728 -4.224 1.00 0.85 H new ATOM 0 HD22 ASN A 102 -15.689 7.485 -3.764 1.00 0.85 H new ATOM 1574 N GLU A 103 -12.611 3.665 -7.032 1.00 0.17 N ATOM 1575 CA GLU A 103 -12.735 3.142 -8.423 1.00 0.19 C ATOM 1576 C GLU A 103 -12.870 1.618 -8.395 1.00 0.22 C ATOM 1577 O GLU A 103 -13.840 1.057 -8.866 1.00 0.26 O ATOM 1578 CB GLU A 103 -11.480 3.513 -9.230 1.00 0.19 C ATOM 1579 CG GLU A 103 -11.722 3.302 -10.755 1.00 0.24 C ATOM 1580 CD GLU A 103 -11.608 4.635 -11.510 1.00 1.16 C ATOM 1581 OE1 GLU A 103 -10.736 5.416 -11.165 1.00 1.90 O ATOM 1582 OE2 GLU A 103 -12.393 4.848 -12.419 1.00 1.93 O ATOM 0 H GLU A 103 -11.662 3.896 -6.738 1.00 0.17 H new ATOM 0 HA GLU A 103 -13.618 3.582 -8.887 1.00 0.19 H new ATOM 0 HB2 GLU A 103 -11.214 4.553 -9.040 1.00 0.19 H new ATOM 0 HB3 GLU A 103 -10.638 2.903 -8.903 1.00 0.19 H new ATOM 0 HG2 GLU A 103 -10.996 2.591 -11.149 1.00 0.24 H new ATOM 0 HG3 GLU A 103 -12.710 2.870 -10.916 1.00 0.24 H new ATOM 1589 N LEU A 104 -11.877 0.946 -7.875 1.00 0.21 N ATOM 1590 CA LEU A 104 -11.898 -0.548 -7.838 1.00 0.25 C ATOM 1591 C LEU A 104 -12.442 -1.051 -6.495 1.00 0.26 C ATOM 1592 O LEU A 104 -12.163 -2.162 -6.090 1.00 0.30 O ATOM 1593 CB LEU A 104 -10.465 -1.070 -8.030 1.00 0.26 C ATOM 1594 CG LEU A 104 -9.840 -0.468 -9.307 1.00 0.33 C ATOM 1595 CD1 LEU A 104 -8.312 -0.601 -9.228 1.00 0.32 C ATOM 1596 CD2 LEU A 104 -10.371 -1.198 -10.575 1.00 0.50 C ATOM 0 H LEU A 104 -11.043 1.372 -7.470 1.00 0.21 H new ATOM 0 HA LEU A 104 -12.547 -0.912 -8.634 1.00 0.25 H new ATOM 0 HB2 LEU A 104 -9.857 -0.811 -7.163 1.00 0.26 H new ATOM 0 HB3 LEU A 104 -10.474 -2.158 -8.099 1.00 0.26 H new ATOM 0 HG LEU A 104 -10.117 0.584 -9.378 1.00 0.33 H new ATOM 0 HD11 LEU A 104 -7.863 -0.178 -10.127 1.00 0.32 H new ATOM 0 HD12 LEU A 104 -7.945 -0.066 -8.352 1.00 0.32 H new ATOM 0 HD13 LEU A 104 -8.042 -1.654 -9.149 1.00 0.32 H new ATOM 0 HD21 LEU A 104 -9.918 -0.759 -11.464 1.00 0.50 H new ATOM 0 HD22 LEU A 104 -10.113 -2.256 -10.521 1.00 0.50 H new ATOM 0 HD23 LEU A 104 -11.454 -1.092 -10.629 1.00 0.50 H new ATOM 1608 N VAL A 105 -13.213 -0.260 -5.796 1.00 0.25 N ATOM 1609 CA VAL A 105 -13.751 -0.735 -4.486 1.00 0.29 C ATOM 1610 C VAL A 105 -14.678 -1.932 -4.716 1.00 0.35 C ATOM 1611 O VAL A 105 -14.823 -2.727 -3.802 1.00 1.11 O ATOM 1612 CB VAL A 105 -14.520 0.395 -3.788 1.00 0.29 C ATOM 1613 CG1 VAL A 105 -15.618 0.943 -4.709 1.00 0.32 C ATOM 1614 CG2 VAL A 105 -15.152 -0.146 -2.501 1.00 0.34 C ATOM 1615 OXT VAL A 105 -15.226 -2.032 -5.801 1.00 1.10 O ATOM 0 H VAL A 105 -13.491 0.682 -6.070 1.00 0.25 H new ATOM 0 HA VAL A 105 -12.920 -1.038 -3.849 1.00 0.29 H new ATOM 0 HB VAL A 105 -13.828 1.203 -3.550 1.00 0.29 H new ATOM 0 HG11 VAL A 105 -16.154 1.744 -4.199 1.00 0.32 H new ATOM 0 HG12 VAL A 105 -15.167 1.332 -5.622 1.00 0.32 H new ATOM 0 HG13 VAL A 105 -16.314 0.143 -4.961 1.00 0.32 H new ATOM 0 HG21 VAL A 105 -15.700 0.653 -2.001 1.00 0.34 H new ATOM 0 HG22 VAL A 105 -15.837 -0.958 -2.745 1.00 0.34 H new ATOM 0 HG23 VAL A 105 -14.369 -0.518 -1.840 1.00 0.34 H new TER 1625 VAL A 105 ATOM 1626 N PHE B 1 23.014 0.608 6.378 1.00 1.51 N ATOM 1627 CA PHE B 1 22.387 1.766 5.679 1.00 0.88 C ATOM 1628 C PHE B 1 21.129 1.294 4.935 1.00 0.66 C ATOM 1629 O PHE B 1 20.910 0.111 4.767 1.00 0.79 O ATOM 1630 CB PHE B 1 23.408 2.386 4.706 1.00 1.55 C ATOM 1631 CG PHE B 1 23.479 1.602 3.410 1.00 2.06 C ATOM 1632 CD1 PHE B 1 22.514 1.816 2.408 1.00 2.21 C ATOM 1633 CD2 PHE B 1 24.518 0.674 3.199 1.00 2.70 C ATOM 1634 CE1 PHE B 1 22.585 1.104 1.196 1.00 2.87 C ATOM 1635 CE2 PHE B 1 24.587 -0.042 1.986 1.00 3.40 C ATOM 1636 CZ PHE B 1 23.621 0.175 0.985 1.00 3.44 C ATOM 0 H1 PHE B 1 22.998 0.772 7.405 1.00 1.51 H new ATOM 0 H2 PHE B 1 22.483 -0.259 6.158 1.00 1.51 H new ATOM 0 H3 PHE B 1 23.998 0.502 6.059 1.00 1.51 H new ATOM 0 HA PHE B 1 22.092 2.527 6.401 1.00 0.88 H new ATOM 0 HB2 PHE B 1 23.131 3.419 4.494 1.00 1.55 H new ATOM 0 HB3 PHE B 1 24.392 2.409 5.174 1.00 1.55 H new ATOM 0 HD1 PHE B 1 21.718 2.528 2.569 1.00 2.21 H new ATOM 0 HD2 PHE B 1 25.261 0.511 3.966 1.00 2.70 H new ATOM 0 HE1 PHE B 1 21.844 1.271 0.428 1.00 2.87 H new ATOM 0 HE2 PHE B 1 25.381 -0.757 1.825 1.00 3.40 H new ATOM 0 HZ PHE B 1 23.675 -0.372 0.055 1.00 3.44 H new ATOM 1648 N ARG B 2 20.294 2.206 4.498 1.00 0.48 N ATOM 1649 CA ARG B 2 19.045 1.801 3.776 1.00 0.39 C ATOM 1650 C ARG B 2 18.732 2.799 2.654 1.00 0.31 C ATOM 1651 O ARG B 2 17.779 3.542 2.736 1.00 0.40 O ATOM 1652 CB ARG B 2 17.862 1.795 4.749 1.00 0.52 C ATOM 1653 CG ARG B 2 17.968 0.629 5.739 1.00 0.72 C ATOM 1654 CD ARG B 2 16.822 0.736 6.758 1.00 1.12 C ATOM 1655 NE ARG B 2 16.517 -0.620 7.301 1.00 1.17 N ATOM 1656 CZ ARG B 2 15.616 -0.762 8.233 1.00 1.10 C ATOM 1657 NH1 ARG B 2 14.909 0.268 8.614 1.00 1.49 N ATOM 1658 NH2 ARG B 2 15.400 -1.933 8.766 1.00 1.80 N ATOM 0 H ARG B 2 20.422 3.212 4.609 1.00 0.48 H new ATOM 0 HA ARG B 2 19.200 0.806 3.358 1.00 0.39 H new ATOM 0 HB2 ARG B 2 17.831 2.738 5.295 1.00 0.52 H new ATOM 0 HB3 ARG B 2 16.929 1.719 4.191 1.00 0.52 H new ATOM 0 HG2 ARG B 2 17.914 -0.322 5.209 1.00 0.72 H new ATOM 0 HG3 ARG B 2 18.930 0.654 6.250 1.00 0.72 H new ATOM 0 HD2 ARG B 2 17.102 1.410 7.568 1.00 1.12 H new ATOM 0 HD3 ARG B 2 15.936 1.158 6.283 1.00 1.12 H new ATOM 0 HE ARG B 2 17.013 -1.436 6.943 1.00 1.17 H new ATOM 0 HH11 ARG B 2 15.063 1.180 8.183 1.00 1.49 H new ATOM 0 HH12 ARG B 2 14.203 0.161 9.343 1.00 1.49 H new ATOM 0 HH21 ARG B 2 15.937 -2.742 8.454 1.00 1.80 H new ATOM 0 HH22 ARG B 2 14.694 -2.039 9.495 1.00 1.80 H new ATOM 1672 N PHE B 3 19.507 2.807 1.602 1.00 0.34 N ATOM 1673 CA PHE B 3 19.242 3.741 0.455 1.00 0.29 C ATOM 1674 C PHE B 3 18.982 2.907 -0.803 1.00 0.28 C ATOM 1675 O PHE B 3 19.550 1.847 -0.979 1.00 0.37 O ATOM 1676 CB PHE B 3 20.458 4.652 0.245 1.00 0.31 C ATOM 1677 CG PHE B 3 20.406 5.815 1.220 1.00 0.34 C ATOM 1678 CD1 PHE B 3 20.613 5.602 2.598 1.00 0.41 C ATOM 1679 CD2 PHE B 3 20.152 7.115 0.743 1.00 0.38 C ATOM 1680 CE1 PHE B 3 20.568 6.689 3.494 1.00 0.48 C ATOM 1681 CE2 PHE B 3 20.106 8.201 1.638 1.00 0.44 C ATOM 1682 CZ PHE B 3 20.315 7.988 3.013 1.00 0.48 C ATOM 0 H PHE B 3 20.320 2.203 1.482 1.00 0.34 H new ATOM 0 HA PHE B 3 18.373 4.363 0.667 1.00 0.29 H new ATOM 0 HB2 PHE B 3 21.378 4.085 0.390 1.00 0.31 H new ATOM 0 HB3 PHE B 3 20.472 5.025 -0.779 1.00 0.31 H new ATOM 0 HD1 PHE B 3 20.806 4.606 2.967 1.00 0.41 H new ATOM 0 HD2 PHE B 3 19.992 7.280 -0.312 1.00 0.38 H new ATOM 0 HE1 PHE B 3 20.728 6.526 4.550 1.00 0.48 H new ATOM 0 HE2 PHE B 3 19.910 9.197 1.269 1.00 0.44 H new ATOM 0 HZ PHE B 3 20.281 8.821 3.700 1.00 0.48 H new ATOM 1692 N ARG B 4 18.115 3.369 -1.673 1.00 0.27 N ATOM 1693 CA ARG B 4 17.799 2.598 -2.919 1.00 0.28 C ATOM 1694 C ARG B 4 17.753 3.572 -4.118 1.00 0.26 C ATOM 1695 O ARG B 4 18.781 3.919 -4.665 1.00 0.39 O ATOM 1696 CB ARG B 4 16.441 1.875 -2.717 1.00 0.35 C ATOM 1697 CG ARG B 4 16.645 0.361 -2.504 1.00 0.83 C ATOM 1698 CD ARG B 4 17.292 -0.294 -3.745 1.00 0.81 C ATOM 1699 NE ARG B 4 16.292 -1.272 -4.315 1.00 0.93 N ATOM 1700 CZ ARG B 4 16.564 -2.525 -4.522 1.00 0.90 C ATOM 1701 NH1 ARG B 4 17.702 -3.031 -4.127 1.00 1.67 N ATOM 1702 NH2 ARG B 4 15.683 -3.291 -5.107 1.00 1.20 N ATOM 0 H ARG B 4 17.611 4.250 -1.574 1.00 0.27 H new ATOM 0 HA ARG B 4 18.565 1.850 -3.124 1.00 0.28 H new ATOM 0 HB2 ARG B 4 15.923 2.300 -1.857 1.00 0.35 H new ATOM 0 HB3 ARG B 4 15.804 2.041 -3.586 1.00 0.35 H new ATOM 0 HG2 ARG B 4 17.276 0.195 -1.631 1.00 0.83 H new ATOM 0 HG3 ARG B 4 15.685 -0.113 -2.298 1.00 0.83 H new ATOM 0 HD2 ARG B 4 17.554 0.462 -4.485 1.00 0.81 H new ATOM 0 HD3 ARG B 4 18.215 -0.805 -3.471 1.00 0.81 H new ATOM 0 HE ARG B 4 15.359 -0.932 -4.548 1.00 0.93 H new ATOM 0 HH11 ARG B 4 18.385 -2.441 -3.652 1.00 1.67 H new ATOM 0 HH12 ARG B 4 17.907 -4.016 -4.294 1.00 1.67 H new ATOM 0 HH21 ARG B 4 14.785 -2.905 -5.399 1.00 1.20 H new ATOM 0 HH22 ARG B 4 15.892 -4.276 -5.272 1.00 1.20 H new ATOM 1716 N TYR B 5 16.579 4.022 -4.527 1.00 0.18 N ATOM 1717 CA TYR B 5 16.481 4.980 -5.687 1.00 0.17 C ATOM 1718 C TYR B 5 15.886 6.319 -5.225 1.00 0.17 C ATOM 1719 O TYR B 5 15.820 6.607 -4.046 1.00 0.22 O ATOM 1720 CB TYR B 5 15.647 4.363 -6.833 1.00 0.17 C ATOM 1721 CG TYR B 5 14.507 3.532 -6.298 1.00 0.18 C ATOM 1722 CD1 TYR B 5 14.746 2.217 -5.857 1.00 0.23 C ATOM 1723 CD2 TYR B 5 13.205 4.059 -6.264 1.00 0.24 C ATOM 1724 CE1 TYR B 5 13.685 1.433 -5.371 1.00 0.26 C ATOM 1725 CE2 TYR B 5 12.140 3.274 -5.781 1.00 0.29 C ATOM 1726 CZ TYR B 5 12.382 1.961 -5.331 1.00 0.27 C ATOM 1727 OH TYR B 5 11.343 1.194 -4.851 1.00 0.33 O ATOM 0 H TYR B 5 15.686 3.766 -4.106 1.00 0.18 H new ATOM 0 HA TYR B 5 17.484 5.170 -6.070 1.00 0.17 H new ATOM 0 HB2 TYR B 5 15.254 5.157 -7.467 1.00 0.17 H new ATOM 0 HB3 TYR B 5 16.289 3.743 -7.459 1.00 0.17 H new ATOM 0 HD1 TYR B 5 15.746 1.810 -5.892 1.00 0.23 H new ATOM 0 HD2 TYR B 5 13.021 5.066 -6.608 1.00 0.24 H new ATOM 0 HE1 TYR B 5 13.870 0.426 -5.029 1.00 0.26 H new ATOM 0 HE2 TYR B 5 11.139 3.678 -5.756 1.00 0.29 H new ATOM 0 HH TYR B 5 11.683 0.316 -4.580 1.00 0.33 H new ATOM 1737 N VAL B 6 15.508 7.159 -6.152 1.00 0.16 N ATOM 1738 CA VAL B 6 14.979 8.510 -5.785 1.00 0.17 C ATOM 1739 C VAL B 6 13.563 8.439 -5.210 1.00 0.14 C ATOM 1740 O VAL B 6 12.754 7.616 -5.594 1.00 0.14 O ATOM 1741 CB VAL B 6 14.950 9.398 -7.037 1.00 0.21 C ATOM 1742 CG1 VAL B 6 14.891 10.872 -6.626 1.00 0.27 C ATOM 1743 CG2 VAL B 6 16.206 9.152 -7.871 1.00 0.26 C ATOM 0 H VAL B 6 15.542 6.968 -7.153 1.00 0.16 H new ATOM 0 HA VAL B 6 15.638 8.923 -5.021 1.00 0.17 H new ATOM 0 HB VAL B 6 14.068 9.153 -7.628 1.00 0.21 H new ATOM 0 HG11 VAL B 6 14.871 11.498 -7.518 1.00 0.27 H new ATOM 0 HG12 VAL B 6 13.991 11.050 -6.037 1.00 0.27 H new ATOM 0 HG13 VAL B 6 15.769 11.119 -6.030 1.00 0.27 H new ATOM 0 HG21 VAL B 6 16.183 9.784 -8.759 1.00 0.26 H new ATOM 0 HG22 VAL B 6 17.089 9.392 -7.278 1.00 0.26 H new ATOM 0 HG23 VAL B 6 16.244 8.105 -8.171 1.00 0.26 H new ATOM 1753 N CYS B 7 13.253 9.348 -4.318 1.00 0.15 N ATOM 1754 CA CYS B 7 11.883 9.411 -3.729 1.00 0.15 C ATOM 1755 C CYS B 7 11.121 10.530 -4.437 1.00 0.13 C ATOM 1756 O CYS B 7 11.233 11.686 -4.077 1.00 0.13 O ATOM 1757 CB CYS B 7 11.965 9.721 -2.227 1.00 0.20 C ATOM 1758 SG CYS B 7 13.343 8.818 -1.479 1.00 0.18 S ATOM 0 H CYS B 7 13.900 10.056 -3.970 1.00 0.15 H new ATOM 0 HA CYS B 7 11.376 8.454 -3.858 1.00 0.15 H new ATOM 0 HB2 CYS B 7 12.097 10.792 -2.076 1.00 0.20 H new ATOM 0 HB3 CYS B 7 11.031 9.443 -1.739 1.00 0.20 H new ATOM 1763 N GLU B 8 10.363 10.215 -5.452 1.00 0.13 N ATOM 1764 CA GLU B 8 9.626 11.290 -6.176 1.00 0.13 C ATOM 1765 C GLU B 8 8.329 11.624 -5.440 1.00 0.14 C ATOM 1766 O GLU B 8 7.286 11.831 -6.040 1.00 0.16 O ATOM 1767 CB GLU B 8 9.312 10.844 -7.607 1.00 0.17 C ATOM 1768 CG GLU B 8 8.858 9.379 -7.610 1.00 0.21 C ATOM 1769 CD GLU B 8 8.083 9.084 -8.898 1.00 0.37 C ATOM 1770 OE1 GLU B 8 8.561 9.465 -9.954 1.00 1.13 O ATOM 1771 OE2 GLU B 8 7.024 8.486 -8.805 1.00 1.22 O ATOM 0 H GLU B 8 10.223 9.270 -5.809 1.00 0.13 H new ATOM 0 HA GLU B 8 10.254 12.180 -6.213 1.00 0.13 H new ATOM 0 HB2 GLU B 8 8.532 11.476 -8.031 1.00 0.17 H new ATOM 0 HB3 GLU B 8 10.195 10.961 -8.236 1.00 0.17 H new ATOM 0 HG2 GLU B 8 9.723 8.720 -7.535 1.00 0.21 H new ATOM 0 HG3 GLU B 8 8.229 9.181 -6.742 1.00 0.21 H new ATOM 1778 N GLY B 9 8.392 11.722 -4.145 1.00 0.14 N ATOM 1779 CA GLY B 9 7.177 12.096 -3.383 1.00 0.16 C ATOM 1780 C GLY B 9 6.901 13.577 -3.704 1.00 0.13 C ATOM 1781 O GLY B 9 6.971 13.947 -4.860 1.00 0.14 O ATOM 0 H GLY B 9 9.229 11.560 -3.585 1.00 0.14 H new ATOM 0 HA2 GLY B 9 6.331 11.472 -3.671 1.00 0.16 H new ATOM 0 HA3 GLY B 9 7.330 11.952 -2.313 1.00 0.16 H new ATOM 1785 N PRO B 10 6.627 14.411 -2.718 1.00 0.14 N ATOM 1786 CA PRO B 10 6.394 15.840 -2.995 1.00 0.16 C ATOM 1787 C PRO B 10 7.700 16.486 -3.494 1.00 0.19 C ATOM 1788 O PRO B 10 7.886 17.683 -3.405 1.00 0.25 O ATOM 1789 CB PRO B 10 5.939 16.443 -1.645 1.00 0.20 C ATOM 1790 CG PRO B 10 6.022 15.311 -0.580 1.00 0.23 C ATOM 1791 CD PRO B 10 6.509 14.031 -1.296 1.00 0.18 C ATOM 0 HA PRO B 10 5.646 16.008 -3.769 1.00 0.16 H new ATOM 0 HB2 PRO B 10 6.576 17.282 -1.365 1.00 0.20 H new ATOM 0 HB3 PRO B 10 4.921 16.827 -1.719 1.00 0.20 H new ATOM 0 HG2 PRO B 10 6.709 15.587 0.220 1.00 0.23 H new ATOM 0 HG3 PRO B 10 5.048 15.146 -0.120 1.00 0.23 H new ATOM 0 HD2 PRO B 10 7.466 13.695 -0.896 1.00 0.18 H new ATOM 0 HD3 PRO B 10 5.803 13.211 -1.164 1.00 0.18 H new ATOM 1799 N SER B 11 8.596 15.698 -4.028 1.00 0.17 N ATOM 1800 CA SER B 11 9.878 16.250 -4.545 1.00 0.23 C ATOM 1801 C SER B 11 9.646 16.756 -5.968 1.00 0.31 C ATOM 1802 O SER B 11 10.215 17.741 -6.396 1.00 0.55 O ATOM 1803 CB SER B 11 10.936 15.142 -4.562 1.00 0.26 C ATOM 1804 OG SER B 11 12.181 15.683 -4.985 1.00 0.51 O ATOM 0 H SER B 11 8.491 14.688 -4.128 1.00 0.17 H new ATOM 0 HA SER B 11 10.223 17.065 -3.909 1.00 0.23 H new ATOM 0 HB2 SER B 11 11.036 14.704 -3.569 1.00 0.26 H new ATOM 0 HB3 SER B 11 10.628 14.341 -5.234 1.00 0.26 H new ATOM 0 HG SER B 11 12.859 14.975 -4.995 1.00 0.51 H new ATOM 1810 N HIS B 12 8.797 16.080 -6.696 1.00 0.44 N ATOM 1811 CA HIS B 12 8.483 16.485 -8.099 1.00 0.55 C ATOM 1812 C HIS B 12 7.077 17.091 -8.131 1.00 1.03 C ATOM 1813 O HIS B 12 6.269 16.845 -7.257 1.00 1.71 O ATOM 1814 CB HIS B 12 8.525 15.238 -8.987 1.00 1.21 C ATOM 1815 CG HIS B 12 8.403 15.625 -10.436 1.00 1.32 C ATOM 1816 ND1 HIS B 12 8.474 16.941 -10.864 1.00 1.62 N ATOM 1817 CD2 HIS B 12 8.216 14.872 -11.569 1.00 1.87 C ATOM 1818 CE1 HIS B 12 8.332 16.939 -12.203 1.00 1.59 C ATOM 1819 NE2 HIS B 12 8.172 15.704 -12.683 1.00 1.71 N ATOM 0 H HIS B 12 8.299 15.250 -6.373 1.00 0.44 H new ATOM 0 HA HIS B 12 9.206 17.217 -8.459 1.00 0.55 H new ATOM 0 HB2 HIS B 12 9.458 14.699 -8.825 1.00 1.21 H new ATOM 0 HB3 HIS B 12 7.715 14.562 -8.715 1.00 1.21 H new ATOM 0 HD2 HIS B 12 8.118 13.797 -11.592 1.00 1.87 H new ATOM 0 HE1 HIS B 12 8.346 17.829 -12.815 1.00 1.59 H new ATOM 0 HE2 HIS B 12 8.045 15.429 -13.657 1.00 1.71 H new ATOM 1827 N GLY B 13 6.773 17.883 -9.122 1.00 1.54 N ATOM 1828 CA GLY B 13 5.415 18.496 -9.191 1.00 2.32 C ATOM 1829 C GLY B 13 5.447 19.715 -10.114 1.00 2.84 C ATOM 1830 O GLY B 13 4.662 19.746 -11.047 1.00 3.28 O ATOM 1831 OXT GLY B 13 6.253 20.597 -9.869 1.00 3.41 O ATOM 0 H GLY B 13 7.403 18.132 -9.885 1.00 1.54 H new ATOM 0 HA2 GLY B 13 4.694 17.767 -9.561 1.00 2.32 H new ATOM 0 HA3 GLY B 13 5.087 18.791 -8.194 1.00 2.32 H new TER 1835 GLY B 13 HETATM 1836 O HOH A 106 -6.953 -10.547 -1.328 1.00 0.35 O HETATM 1839 O HOH A 107 9.114 -3.480 5.227 1.00 0.74 O HETATM 1842 O HOH A 108 12.726 1.454 2.164 1.00 0.32 O HETATM 1845 O HOH A 109 -9.082 -8.813 -0.177 1.00 0.28 O HETATM 1848 O HOH A 110 -7.651 -13.019 0.381 1.00 0.24 O HETATM 1851 O HOH A 111 -12.371 -2.944 0.137 1.00 0.28 O CONECT 483 1758 CONECT 1758 483 END