USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 293 hydrogens (0 hets) HEADER GLYCOLYSIS 20-FEB-92 1BBL TITLE THREE-DIMENSIONAL SOLUTION STRUCTURE OF THE E3-BINDING TITLE 2 DOMAIN OF THE DIHYDROLIPOAMIDE SUCCINYLTRANSFERASE CORE TITLE 3 FROM THE 2-OXOGLUTARATE DEHYDROGENASE MULTIENZYME COMPLEX TITLE 4 OF ESCHERICHIA COLI COMPND MOL_ID: 1; COMPND 2 MOLECULE: DIHYDROLIPOAMIDE SUCCINYLTRANSFERASE; COMPND 3 CHAIN: A; COMPND 4 EC: 2.3.1.61; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; SOURCE 3 ORGANISM_TAXID: 562 KEYWDS GLYCOLYSIS EXPDTA SOLUTION NMR AUTHOR G.M.CLORE,M.A.ROBIEN,A.M.GRONENBORN REVDAT 2 24-FEB-09 1BBL 1 VERSN REVDAT 1 31-JAN-94 1BBL 0 JRNL AUTH M.A.ROBIEN,G.M.CLORE,J.G.OMICHINSKI,R.N.PERHAM, JRNL AUTH 2 E.APPELLA,K.SAKAGUCHI,A.M.GRONENBORN JRNL TITL THREE-DIMENSIONAL SOLUTION STRUCTURE OF THE JRNL TITL 2 E3-BINDING DOMAIN OF THE DIHYDROLIPOAMIDE JRNL TITL 3 SUCCINYLTRANSFERASE CORE FROM THE 2-OXOGLUTARATE JRNL TITL 4 DEHYDROGENASE MULTIENZYME COMPLEX OF ESCHERICHIA JRNL TITL 5 COLI. JRNL REF BIOCHEMISTRY V. 31 3463 1992 JRNL REFN ISSN 0006-2960 JRNL PMID 1554728 JRNL DOI 10.1021/BI00128A021 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 DETAILS OF THE STRUCTURE DETERMINATION AND ALL STRUCTURAL REMARK 3 STATISTICS ARE GIVEN IN THE PAPER CITED ON *JRNL* RECORDS REMARK 3 ABOVE. THE STRUCTURES ARE BASED ON 630 INTERPROTON REMARK 3 DISTANCE RESTRAINTS DERIVED FROM NOE MEASUREMENTS; AND 46 REMARK 3 PHI AND 35 PSI BACKBONE TORSION ANGLE RESTRAINTS AND 20 REMARK 3 CHI1 SIDE CHAIN TORSION ANGLE RESTRAINTS DERIVED FROM REMARK 3 COUPLING CONSTANTS AND NOE DATA. THE LATTER ARE OBTAINED REMARK 3 USING THE CONFORMATIONAL GRID SEARCH PROGRAM STEREOSEARCH REMARK 3 (M.NILGES,G.M.CLORE,A.M.GRONENBORN (1990) BIOPOLYMERS REMARK 3 29, 813-822). THE METHOD USED TO DETERMINE THE STRUCTURES REMARK 3 IS THE HYBRID METRIC MATRIX DISTANCE GEOMETRY-DYNAMICAL REMARK 3 SIMULATED ANNEALING METHOD (M.NILGES,G.M.CLORE, REMARK 3 A.M.GRONENBORN, FEBS LETT. 229, 317-324 (1988)). REMARK 3 REMARK 3 THIS ENTRY CONTAINS THE SIMULATED ANNEALING RESONANCE REMARK 3 MINIMIZED AVERAGE STRUCTURE. THE COORDINATES OF 56 REMARK 3 INDIVIDUAL STRUCTURES ARE PRESENTED IN PROTEIN DATA BANK REMARK 3 ENTRY 1BAL. (SA)R RESTRAINED MINIMIZED MEAN STRUCTURE WAS REMARK 3 DERIVED BY AVERAGING THE COORDINATES OF THE INDIVIDUAL SA REMARK 3 STRUCTURES BEST FITTED TO RESIDUES 14 - 30 AND 39 - 47, REMARK 3 AND SUBJECTING THE RESULTING COORDINATES TO RESTRAINED REMARK 3 MINIMIZATION. RESIDUES 1 - 11 AND 48 - 51 ARE COMPLETELY REMARK 3 DISORDERED AND ARE NOT INCLUDED IN THE COORDINATE SET. REMARK 3 REMARK 3 THE QUANTITY PRESENTED IN COLUMNS 61 - 66 OF THIS ENTRY HAS REMARK 3 NO MEANING. THE QUANTITY PRESENTED IN COLUMNS 61 - 66 OF REMARK 3 ENTRY 1BAL REPRESENTS THE ATOMIC RMS DEVIATIONS OF THE 56 REMARK 3 INDIVIDUAL STRUCTURES ABOUT THE MEAN STRUCTURE. REMARK 3 REMARK 3 ALL THE INTERPROTON DISTANCE AND TORSION ANGLE RESTRAINTS REMARK 3 ARE PRESENTED IN PROTEIN DATA BANK ENTRY R1BBLMR. REMARK 4 REMARK 4 1BBL 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 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 RES C SSSEQI REMARK 465 TYR A 1 REMARK 465 ALA A 2 REMARK 465 SER A 3 REMARK 465 LEU A 4 REMARK 465 GLU A 5 REMARK 465 GLU A 6 REMARK 465 GLN A 7 REMARK 465 ASN A 8 REMARK 465 ASN A 9 REMARK 465 ASP A 10 REMARK 465 ALA A 11 REMARK 465 ALA A 49 REMARK 465 LYS A 50 REMARK 465 ALA A 51 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 HIS A 23 CG HIS A 23 ND1 -0.115 REMARK 500 HIS A 47 CG HIS A 47 ND1 -0.115 REMARK 500 REMARK 500 REMARK: NULL 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 ASN A 24 89.58 50.81 REMARK 500 THR A 33 32.43 -78.38 REMARK 500 VAL A 35 78.18 -68.03 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 ARG A 17 0.16 SIDE_CHAIN REMARK 500 ARG A 18 0.29 SIDE_CHAIN REMARK 500 ARG A 38 0.23 SIDE_CHAIN REMARK 500 ARG A 41 0.17 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1BAL RELATED DB: PDB DBREF 1BBL A 2 51 UNP P07016 ODO2_ECOLI 103 152 SEQRES 1 A 51 TYR ALA SER LEU GLU GLU GLN ASN ASN ASP ALA LEU SER SEQRES 2 A 51 PRO ALA ILE ARG ARG LEU LEU ALA GLU HIS ASN LEU ASP SEQRES 3 A 51 ALA SER ALA ILE LYS GLY THR GLY VAL GLY GLY ARG LEU SEQRES 4 A 51 THR ARG GLU ASP VAL GLU LYS HIS LEU ALA LYS ALA HELIX 1 1 ALA A 15 HIS A 23 1 9 HELIX 2 2 ASP A 26 ILE A 30 5 5 HELIX 3 3 THR A 40 LEU A 48 1 9 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 13 SER OG : rot 180:sc= -0.388 USER MOD Single : A 23 HIS : no HD1:sc= -0.648 X(o=-0.65,f=-0.48) USER MOD Single : A 24 ASN : amide:sc= -0.0561 X(o=-0.056,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0168 USER MOD Single : A 40 THR OG1 : rot -77:sc= 0.735 USER MOD Single : A 46 LYS NZ :NH3+ 154:sc= -0.0265 (180deg=-0.268) USER MOD Single : A 47 HIS : no HD1:sc= -0.0432 X(o=-0.043,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 12 3.288 4.394 -0.201 1.00 2.97 N ATOM 2 CA LEU A 12 2.803 3.347 -1.147 1.00 2.48 C ATOM 3 C LEU A 12 3.977 2.499 -1.641 1.00 2.15 C ATOM 4 O LEU A 12 5.112 2.731 -1.270 1.00 2.35 O ATOM 5 CB LEU A 12 2.128 4.025 -2.342 1.00 2.51 C ATOM 6 CG LEU A 12 1.376 5.270 -1.861 1.00 3.03 C ATOM 7 CD1 LEU A 12 0.546 5.834 -3.016 1.00 3.48 C ATOM 8 CD2 LEU A 12 0.440 4.887 -0.712 1.00 3.17 C ATOM 0 HA LEU A 12 2.091 2.701 -0.634 1.00 2.48 H new ATOM 0 HB2 LEU A 12 2.874 4.302 -3.087 1.00 2.51 H new ATOM 0 HB3 LEU A 12 1.438 3.333 -2.825 1.00 2.51 H new ATOM 0 HG LEU A 12 2.091 6.018 -1.518 1.00 3.03 H new ATOM 0 HD11 LEU A 12 0.009 6.720 -2.679 1.00 3.48 H new ATOM 0 HD12 LEU A 12 1.206 6.102 -3.841 1.00 3.48 H new ATOM 0 HD13 LEU A 12 -0.168 5.082 -3.352 1.00 3.48 H new ATOM 0 HD21 LEU A 12 -0.096 5.772 -0.369 1.00 3.17 H new ATOM 0 HD22 LEU A 12 -0.276 4.141 -1.059 1.00 3.17 H new ATOM 0 HD23 LEU A 12 1.024 4.474 0.111 1.00 3.17 H new ATOM 20 N SER A 13 3.681 1.531 -2.467 1.00 1.83 N ATOM 21 CA SER A 13 4.771 0.662 -2.997 1.00 1.74 C ATOM 22 C SER A 13 4.464 0.267 -4.460 1.00 1.37 C ATOM 23 O SER A 13 3.343 0.390 -4.910 1.00 1.18 O ATOM 24 CB SER A 13 4.866 -0.597 -2.135 1.00 2.04 C ATOM 25 OG SER A 13 6.166 -0.531 -1.565 1.00 2.34 O ATOM 0 H SER A 13 2.742 1.306 -2.795 1.00 1.83 H new ATOM 0 HA SER A 13 5.717 1.203 -2.968 1.00 1.74 H new ATOM 0 HB2 SER A 13 4.094 -0.612 -1.366 1.00 2.04 H new ATOM 0 HB3 SER A 13 4.738 -1.500 -2.733 1.00 2.04 H new ATOM 0 HG SER A 13 6.310 -1.310 -0.989 1.00 2.34 H new ATOM 31 N PRO A 14 5.476 -0.202 -5.175 1.00 1.46 N ATOM 32 CA PRO A 14 5.303 -0.613 -6.578 1.00 1.34 C ATOM 33 C PRO A 14 4.303 -1.772 -6.695 1.00 1.08 C ATOM 34 O PRO A 14 3.817 -2.066 -7.768 1.00 1.14 O ATOM 35 CB PRO A 14 6.690 -1.075 -7.036 1.00 1.69 C ATOM 36 CG PRO A 14 7.633 -1.018 -5.796 1.00 1.96 C ATOM 37 CD PRO A 14 6.847 -0.356 -4.653 1.00 1.85 C ATOM 0 HA PRO A 14 4.913 0.204 -7.185 1.00 1.34 H new ATOM 0 HB2 PRO A 14 6.644 -2.087 -7.437 1.00 1.69 H new ATOM 0 HB3 PRO A 14 7.065 -0.433 -7.833 1.00 1.69 H new ATOM 0 HG2 PRO A 14 7.954 -2.020 -5.511 1.00 1.96 H new ATOM 0 HG3 PRO A 14 8.533 -0.447 -6.024 1.00 1.96 H new ATOM 0 HD2 PRO A 14 6.861 -0.973 -3.755 1.00 1.85 H new ATOM 0 HD3 PRO A 14 7.278 0.608 -4.384 1.00 1.85 H new ATOM 45 N ALA A 15 4.017 -2.403 -5.588 1.00 1.09 N ATOM 46 CA ALA A 15 3.065 -3.555 -5.626 1.00 1.01 C ATOM 47 C ALA A 15 1.651 -3.116 -5.228 1.00 0.73 C ATOM 48 O ALA A 15 0.727 -3.902 -5.271 1.00 0.79 O ATOM 49 CB ALA A 15 3.550 -4.630 -4.653 1.00 1.36 C ATOM 0 H ALA A 15 4.395 -2.176 -4.668 1.00 1.09 H new ATOM 0 HA ALA A 15 3.030 -3.946 -6.643 1.00 1.01 H new ATOM 0 HB1 ALA A 15 2.862 -5.476 -4.673 1.00 1.36 H new ATOM 0 HB2 ALA A 15 4.545 -4.964 -4.947 1.00 1.36 H new ATOM 0 HB3 ALA A 15 3.589 -4.217 -3.645 1.00 1.36 H new ATOM 55 N ILE A 16 1.506 -1.874 -4.856 1.00 0.70 N ATOM 56 CA ILE A 16 0.150 -1.392 -4.453 1.00 0.61 C ATOM 57 C ILE A 16 -0.804 -1.408 -5.653 1.00 0.61 C ATOM 58 O ILE A 16 -1.971 -1.715 -5.517 1.00 0.75 O ATOM 59 CB ILE A 16 0.258 0.033 -3.905 1.00 0.77 C ATOM 60 CG1 ILE A 16 -1.056 0.395 -3.195 1.00 0.87 C ATOM 61 CG2 ILE A 16 0.504 1.004 -5.065 1.00 0.89 C ATOM 62 CD1 ILE A 16 -0.913 1.768 -2.535 1.00 1.05 C ATOM 0 H ILE A 16 2.253 -1.180 -4.813 1.00 0.70 H new ATOM 0 HA ILE A 16 -0.244 -2.055 -3.683 1.00 0.61 H new ATOM 0 HB ILE A 16 1.086 0.100 -3.199 1.00 0.77 H new ATOM 0 HG12 ILE A 16 -1.878 0.407 -3.911 1.00 0.87 H new ATOM 0 HG13 ILE A 16 -1.297 -0.358 -2.445 1.00 0.87 H new ATOM 0 HG21 ILE A 16 0.581 2.020 -4.679 1.00 0.89 H new ATOM 0 HG22 ILE A 16 1.431 0.737 -5.573 1.00 0.89 H new ATOM 0 HG23 ILE A 16 -0.325 0.946 -5.770 1.00 0.89 H new ATOM 0 HD11 ILE A 16 -1.844 2.028 -2.030 1.00 1.05 H new ATOM 0 HD12 ILE A 16 -0.102 1.739 -1.808 1.00 1.05 H new ATOM 0 HD13 ILE A 16 -0.692 2.516 -3.296 1.00 1.05 H new ATOM 74 N ARG A 17 -0.286 -1.078 -6.805 1.00 0.70 N ATOM 75 CA ARG A 17 -1.151 -1.069 -8.021 1.00 0.89 C ATOM 76 C ARG A 17 -1.624 -2.489 -8.346 1.00 0.86 C ATOM 77 O ARG A 17 -2.793 -2.717 -8.584 1.00 1.02 O ATOM 78 CB ARG A 17 -0.352 -0.516 -9.199 1.00 1.08 C ATOM 79 CG ARG A 17 0.043 0.932 -8.900 1.00 1.25 C ATOM 80 CD ARG A 17 0.713 1.534 -10.137 1.00 1.91 C ATOM 81 NE ARG A 17 1.128 2.932 -9.829 1.00 2.45 N ATOM 82 CZ ARG A 17 1.096 3.833 -10.773 1.00 3.21 C ATOM 83 NH1 ARG A 17 1.307 3.462 -12.007 1.00 3.80 N ATOM 84 NH2 ARG A 17 0.855 5.075 -10.453 1.00 3.81 N ATOM 0 H ARG A 17 0.688 -0.817 -6.957 1.00 0.70 H new ATOM 0 HA ARG A 17 -2.023 -0.442 -7.836 1.00 0.89 H new ATOM 0 HB2 ARG A 17 0.539 -1.122 -9.367 1.00 1.08 H new ATOM 0 HB3 ARG A 17 -0.946 -0.563 -10.112 1.00 1.08 H new ATOM 0 HG2 ARG A 17 -0.838 1.514 -8.629 1.00 1.25 H new ATOM 0 HG3 ARG A 17 0.723 0.968 -8.049 1.00 1.25 H new ATOM 0 HD2 ARG A 17 1.579 0.938 -10.424 1.00 1.91 H new ATOM 0 HD3 ARG A 17 0.024 1.523 -10.982 1.00 1.91 H new ATOM 0 HE ARG A 17 1.434 3.182 -8.889 1.00 2.45 H new ATOM 0 HH11 ARG A 17 1.493 2.482 -12.220 1.00 3.80 H new ATOM 0 HH12 ARG A 17 1.286 4.152 -12.758 1.00 3.80 H new ATOM 0 HH21 ARG A 17 0.695 5.329 -9.478 1.00 3.81 H new ATOM 0 HH22 ARG A 17 0.826 5.792 -11.178 1.00 3.81 H new ATOM 98 N ARG A 18 -0.703 -3.413 -8.348 1.00 0.79 N ATOM 99 CA ARG A 18 -1.081 -4.823 -8.657 1.00 0.86 C ATOM 100 C ARG A 18 -1.854 -5.436 -7.482 1.00 0.75 C ATOM 101 O ARG A 18 -2.450 -6.487 -7.611 1.00 0.94 O ATOM 102 CB ARG A 18 0.189 -5.636 -8.913 1.00 0.98 C ATOM 103 CG ARG A 18 1.004 -4.956 -10.016 1.00 1.19 C ATOM 104 CD ARG A 18 1.361 -5.989 -11.087 1.00 1.73 C ATOM 105 NE ARG A 18 2.137 -5.318 -12.168 1.00 2.32 N ATOM 106 CZ ARG A 18 3.209 -5.893 -12.642 1.00 2.96 C ATOM 107 NH1 ARG A 18 3.086 -7.021 -13.287 1.00 3.60 N ATOM 108 NH2 ARG A 18 4.367 -5.322 -12.453 1.00 3.47 N ATOM 0 H ARG A 18 0.286 -3.257 -8.151 1.00 0.79 H new ATOM 0 HA ARG A 18 -1.718 -4.838 -9.542 1.00 0.86 H new ATOM 0 HB2 ARG A 18 0.779 -5.709 -8.000 1.00 0.98 H new ATOM 0 HB3 ARG A 18 -0.069 -6.653 -9.208 1.00 0.98 H new ATOM 0 HG2 ARG A 18 0.432 -4.140 -10.457 1.00 1.19 H new ATOM 0 HG3 ARG A 18 1.911 -4.519 -9.598 1.00 1.19 H new ATOM 0 HD2 ARG A 18 1.946 -6.798 -10.650 1.00 1.73 H new ATOM 0 HD3 ARG A 18 0.455 -6.436 -11.496 1.00 1.73 H new ATOM 0 HE ARG A 18 1.833 -4.416 -12.535 1.00 2.32 H new ATOM 0 HH11 ARG A 18 2.164 -7.438 -13.413 1.00 3.60 H new ATOM 0 HH12 ARG A 18 3.912 -7.485 -13.665 1.00 3.60 H new ATOM 0 HH21 ARG A 18 4.424 -4.441 -11.942 1.00 3.47 H new ATOM 0 HH22 ARG A 18 5.215 -5.757 -12.816 1.00 3.47 H new ATOM 122 N LEU A 19 -1.830 -4.765 -6.362 1.00 0.52 N ATOM 123 CA LEU A 19 -2.562 -5.298 -5.175 1.00 0.47 C ATOM 124 C LEU A 19 -4.072 -5.281 -5.435 1.00 0.45 C ATOM 125 O LEU A 19 -4.798 -6.121 -4.944 1.00 0.55 O ATOM 126 CB LEU A 19 -2.248 -4.429 -3.958 1.00 0.50 C ATOM 127 CG LEU A 19 -2.568 -5.213 -2.684 1.00 0.59 C ATOM 128 CD1 LEU A 19 -1.312 -5.954 -2.219 1.00 0.72 C ATOM 129 CD2 LEU A 19 -3.012 -4.239 -1.591 1.00 0.70 C ATOM 0 H LEU A 19 -1.342 -3.881 -6.217 1.00 0.52 H new ATOM 0 HA LEU A 19 -2.245 -6.324 -4.991 1.00 0.47 H new ATOM 0 HB2 LEU A 19 -1.198 -4.137 -3.966 1.00 0.50 H new ATOM 0 HB3 LEU A 19 -2.834 -3.511 -3.991 1.00 0.50 H new ATOM 0 HG LEU A 19 -3.365 -5.930 -2.884 1.00 0.59 H new ATOM 0 HD11 LEU A 19 -1.535 -6.514 -1.311 1.00 0.72 H new ATOM 0 HD12 LEU A 19 -0.986 -6.642 -2.999 1.00 0.72 H new ATOM 0 HD13 LEU A 19 -0.519 -5.234 -2.015 1.00 0.72 H new ATOM 0 HD21 LEU A 19 -3.241 -4.793 -0.681 1.00 0.70 H new ATOM 0 HD22 LEU A 19 -2.211 -3.527 -1.390 1.00 0.70 H new ATOM 0 HD23 LEU A 19 -3.901 -3.701 -1.922 1.00 0.70 H new ATOM 141 N LEU A 20 -4.509 -4.322 -6.203 1.00 0.46 N ATOM 142 CA LEU A 20 -5.967 -4.234 -6.506 1.00 0.53 C ATOM 143 C LEU A 20 -6.335 -5.207 -7.630 1.00 0.58 C ATOM 144 O LEU A 20 -7.440 -5.712 -7.681 1.00 0.72 O ATOM 145 CB LEU A 20 -6.303 -2.807 -6.937 1.00 0.66 C ATOM 146 CG LEU A 20 -6.247 -1.887 -5.715 1.00 0.72 C ATOM 147 CD1 LEU A 20 -5.828 -0.485 -6.158 1.00 0.83 C ATOM 148 CD2 LEU A 20 -7.634 -1.819 -5.071 1.00 0.89 C ATOM 0 H LEU A 20 -3.927 -3.602 -6.631 1.00 0.46 H new ATOM 0 HA LEU A 20 -6.535 -4.497 -5.614 1.00 0.53 H new ATOM 0 HB2 LEU A 20 -5.598 -2.468 -7.696 1.00 0.66 H new ATOM 0 HB3 LEU A 20 -7.295 -2.774 -7.387 1.00 0.66 H new ATOM 0 HG LEU A 20 -5.526 -2.275 -4.996 1.00 0.72 H new ATOM 0 HD11 LEU A 20 -5.787 0.174 -5.290 1.00 0.83 H new ATOM 0 HD12 LEU A 20 -4.845 -0.530 -6.626 1.00 0.83 H new ATOM 0 HD13 LEU A 20 -6.553 -0.098 -6.874 1.00 0.83 H new ATOM 0 HD21 LEU A 20 -7.599 -1.165 -4.200 1.00 0.89 H new ATOM 0 HD22 LEU A 20 -8.351 -1.426 -5.792 1.00 0.89 H new ATOM 0 HD23 LEU A 20 -7.941 -2.818 -4.762 1.00 0.89 H new ATOM 160 N ALA A 21 -5.400 -5.452 -8.508 1.00 0.60 N ATOM 161 CA ALA A 21 -5.680 -6.392 -9.632 1.00 0.72 C ATOM 162 C ALA A 21 -5.379 -7.832 -9.205 1.00 0.66 C ATOM 163 O ALA A 21 -5.678 -8.770 -9.918 1.00 0.90 O ATOM 164 CB ALA A 21 -4.801 -6.020 -10.825 1.00 0.89 C ATOM 0 H ALA A 21 -4.464 -5.047 -8.497 1.00 0.60 H new ATOM 0 HA ALA A 21 -6.732 -6.319 -9.908 1.00 0.72 H new ATOM 0 HB1 ALA A 21 -5.000 -6.703 -11.651 1.00 0.89 H new ATOM 0 HB2 ALA A 21 -5.023 -4.999 -11.137 1.00 0.89 H new ATOM 0 HB3 ALA A 21 -3.751 -6.092 -10.540 1.00 0.89 H new ATOM 170 N GLU A 22 -4.792 -7.976 -8.048 1.00 0.52 N ATOM 171 CA GLU A 22 -4.464 -9.347 -7.559 1.00 0.60 C ATOM 172 C GLU A 22 -5.657 -9.936 -6.797 1.00 0.58 C ATOM 173 O GLU A 22 -6.016 -11.080 -6.991 1.00 0.77 O ATOM 174 CB GLU A 22 -3.252 -9.271 -6.632 1.00 0.68 C ATOM 175 CG GLU A 22 -2.955 -10.665 -6.077 1.00 0.91 C ATOM 176 CD GLU A 22 -1.453 -10.800 -5.823 1.00 1.44 C ATOM 177 OE1 GLU A 22 -0.861 -9.776 -5.524 1.00 2.02 O ATOM 178 OE2 GLU A 22 -0.981 -11.919 -5.942 1.00 2.10 O ATOM 0 H GLU A 22 -4.527 -7.213 -7.425 1.00 0.52 H new ATOM 0 HA GLU A 22 -4.239 -9.989 -8.411 1.00 0.60 H new ATOM 0 HB2 GLU A 22 -2.387 -8.891 -7.175 1.00 0.68 H new ATOM 0 HB3 GLU A 22 -3.447 -8.575 -5.816 1.00 0.68 H new ATOM 0 HG2 GLU A 22 -3.508 -10.825 -5.151 1.00 0.91 H new ATOM 0 HG3 GLU A 22 -3.286 -11.428 -6.782 1.00 0.91 H new ATOM 185 N HIS A 23 -6.244 -9.138 -5.944 1.00 0.47 N ATOM 186 CA HIS A 23 -7.415 -9.634 -5.161 1.00 0.53 C ATOM 187 C HIS A 23 -8.721 -9.182 -5.822 1.00 0.52 C ATOM 188 O HIS A 23 -9.797 -9.464 -5.334 1.00 0.62 O ATOM 189 CB HIS A 23 -7.342 -9.073 -3.742 1.00 0.55 C ATOM 190 CG HIS A 23 -5.903 -9.171 -3.232 1.00 0.62 C ATOM 191 ND1 HIS A 23 -5.225 -10.225 -3.195 1.00 0.75 N ATOM 192 CD2 HIS A 23 -5.076 -8.187 -2.726 1.00 0.66 C ATOM 193 CE1 HIS A 23 -4.064 -10.011 -2.723 1.00 0.82 C ATOM 194 NE2 HIS A 23 -3.880 -8.734 -2.396 1.00 0.77 N ATOM 0 H HIS A 23 -5.967 -8.174 -5.756 1.00 0.47 H new ATOM 0 HA HIS A 23 -7.392 -10.723 -5.132 1.00 0.53 H new ATOM 0 HB2 HIS A 23 -7.673 -8.035 -3.732 1.00 0.55 H new ATOM 0 HB3 HIS A 23 -8.011 -9.628 -3.085 1.00 0.55 H new ATOM 0 HD2 HIS A 23 -5.340 -7.146 -2.611 1.00 0.66 H new ATOM 0 HE1 HIS A 23 -3.313 -10.778 -2.601 1.00 0.82 H new ATOM 0 HE2 HIS A 23 -3.054 -8.284 -2.000 1.00 0.77 H new ATOM 202 N ASN A 24 -8.597 -8.487 -6.920 1.00 0.55 N ATOM 203 CA ASN A 24 -9.821 -8.007 -7.625 1.00 0.66 C ATOM 204 C ASN A 24 -10.751 -7.287 -6.644 1.00 0.57 C ATOM 205 O ASN A 24 -11.609 -7.896 -6.038 1.00 0.75 O ATOM 206 CB ASN A 24 -10.549 -9.206 -8.231 1.00 0.85 C ATOM 207 CG ASN A 24 -10.241 -9.282 -9.728 1.00 1.52 C ATOM 208 OD1 ASN A 24 -11.122 -9.461 -10.546 1.00 2.25 O ATOM 209 ND2 ASN A 24 -9.005 -9.151 -10.127 1.00 2.13 N ATOM 0 H ASN A 24 -7.711 -8.232 -7.356 1.00 0.55 H new ATOM 0 HA ASN A 24 -9.532 -7.309 -8.411 1.00 0.66 H new ATOM 0 HB2 ASN A 24 -10.234 -10.125 -7.736 1.00 0.85 H new ATOM 0 HB3 ASN A 24 -11.623 -9.111 -8.074 1.00 0.85 H new ATOM 0 HD21 ASN A 24 -8.782 -9.199 -11.121 1.00 2.13 H new ATOM 0 HD22 ASN A 24 -8.262 -9.001 -9.445 1.00 2.13 H new ATOM 216 N LEU A 25 -10.557 -6.002 -6.509 1.00 0.53 N ATOM 217 CA LEU A 25 -11.421 -5.225 -5.572 1.00 0.52 C ATOM 218 C LEU A 25 -11.711 -3.836 -6.152 1.00 0.57 C ATOM 219 O LEU A 25 -10.839 -3.202 -6.715 1.00 0.79 O ATOM 220 CB LEU A 25 -10.698 -5.076 -4.231 1.00 0.62 C ATOM 221 CG LEU A 25 -10.877 -6.361 -3.405 1.00 0.89 C ATOM 222 CD1 LEU A 25 -9.961 -6.299 -2.182 1.00 1.07 C ATOM 223 CD2 LEU A 25 -12.335 -6.490 -2.933 1.00 1.08 C ATOM 0 H LEU A 25 -9.846 -5.461 -7.001 1.00 0.53 H new ATOM 0 HA LEU A 25 -12.364 -5.753 -5.430 1.00 0.52 H new ATOM 0 HB2 LEU A 25 -9.638 -4.883 -4.397 1.00 0.62 H new ATOM 0 HB3 LEU A 25 -11.096 -4.221 -3.684 1.00 0.62 H new ATOM 0 HG LEU A 25 -10.624 -7.222 -4.024 1.00 0.89 H new ATOM 0 HD11 LEU A 25 -10.082 -7.207 -1.591 1.00 1.07 H new ATOM 0 HD12 LEU A 25 -8.924 -6.213 -2.508 1.00 1.07 H new ATOM 0 HD13 LEU A 25 -10.223 -5.433 -1.575 1.00 1.07 H new ATOM 0 HD21 LEU A 25 -12.449 -7.404 -2.349 1.00 1.08 H new ATOM 0 HD22 LEU A 25 -12.595 -5.630 -2.316 1.00 1.08 H new ATOM 0 HD23 LEU A 25 -12.996 -6.528 -3.799 1.00 1.08 H new ATOM 235 N ASP A 26 -12.929 -3.393 -6.002 1.00 0.65 N ATOM 236 CA ASP A 26 -13.293 -2.049 -6.539 1.00 0.80 C ATOM 237 C ASP A 26 -12.994 -0.965 -5.497 1.00 0.72 C ATOM 238 O ASP A 26 -13.661 -0.872 -4.486 1.00 0.78 O ATOM 239 CB ASP A 26 -14.782 -2.033 -6.880 1.00 1.04 C ATOM 240 CG ASP A 26 -15.018 -2.851 -8.151 1.00 1.82 C ATOM 241 OD1 ASP A 26 -14.164 -3.674 -8.433 1.00 2.38 O ATOM 242 OD2 ASP A 26 -16.041 -2.605 -8.771 1.00 2.49 O ATOM 0 H ASP A 26 -13.683 -3.897 -5.535 1.00 0.65 H new ATOM 0 HA ASP A 26 -12.705 -1.848 -7.435 1.00 0.80 H new ATOM 0 HB2 ASP A 26 -15.360 -2.447 -6.054 1.00 1.04 H new ATOM 0 HB3 ASP A 26 -15.123 -1.008 -7.025 1.00 1.04 H new ATOM 247 N ALA A 27 -11.998 -0.167 -5.769 1.00 0.73 N ATOM 248 CA ALA A 27 -11.642 0.916 -4.806 1.00 0.70 C ATOM 249 C ALA A 27 -12.808 1.900 -4.659 1.00 0.71 C ATOM 250 O ALA A 27 -12.856 2.675 -3.725 1.00 0.71 O ATOM 251 CB ALA A 27 -10.411 1.658 -5.323 1.00 0.84 C ATOM 0 H ALA A 27 -11.420 -0.216 -6.608 1.00 0.73 H new ATOM 0 HA ALA A 27 -11.430 0.475 -3.832 1.00 0.70 H new ATOM 0 HB1 ALA A 27 -10.144 2.451 -4.625 1.00 0.84 H new ATOM 0 HB2 ALA A 27 -9.578 0.961 -5.415 1.00 0.84 H new ATOM 0 HB3 ALA A 27 -10.631 2.092 -6.298 1.00 0.84 H new ATOM 257 N SER A 28 -13.723 1.847 -5.588 1.00 0.82 N ATOM 258 CA SER A 28 -14.891 2.773 -5.520 1.00 0.92 C ATOM 259 C SER A 28 -15.694 2.521 -4.239 1.00 0.83 C ATOM 260 O SER A 28 -16.335 3.413 -3.720 1.00 0.90 O ATOM 261 CB SER A 28 -15.786 2.539 -6.735 1.00 1.10 C ATOM 262 OG SER A 28 -14.984 2.933 -7.838 1.00 1.75 O ATOM 0 H SER A 28 -13.714 1.210 -6.384 1.00 0.82 H new ATOM 0 HA SER A 28 -14.532 3.802 -5.514 1.00 0.92 H new ATOM 0 HB2 SER A 28 -16.086 1.494 -6.814 1.00 1.10 H new ATOM 0 HB3 SER A 28 -16.700 3.129 -6.676 1.00 1.10 H new ATOM 0 HG SER A 28 -15.489 2.812 -8.669 1.00 1.75 H new ATOM 268 N ALA A 29 -15.640 1.310 -3.757 1.00 0.78 N ATOM 269 CA ALA A 29 -16.395 0.984 -2.512 1.00 0.82 C ATOM 270 C ALA A 29 -15.557 1.333 -1.278 1.00 0.74 C ATOM 271 O ALA A 29 -16.059 1.373 -0.173 1.00 0.89 O ATOM 272 CB ALA A 29 -16.719 -0.511 -2.503 1.00 0.91 C ATOM 0 H ALA A 29 -15.112 0.539 -4.165 1.00 0.78 H new ATOM 0 HA ALA A 29 -17.316 1.566 -2.487 1.00 0.82 H new ATOM 0 HB1 ALA A 29 -17.271 -0.758 -1.596 1.00 0.91 H new ATOM 0 HB2 ALA A 29 -17.325 -0.757 -3.375 1.00 0.91 H new ATOM 0 HB3 ALA A 29 -15.792 -1.084 -2.531 1.00 0.91 H new ATOM 278 N ILE A 30 -14.293 1.581 -1.496 1.00 0.62 N ATOM 279 CA ILE A 30 -13.402 1.927 -0.348 1.00 0.61 C ATOM 280 C ILE A 30 -13.248 3.449 -0.241 1.00 0.69 C ATOM 281 O ILE A 30 -13.228 4.146 -1.236 1.00 0.83 O ATOM 282 CB ILE A 30 -12.024 1.287 -0.579 1.00 0.56 C ATOM 283 CG1 ILE A 30 -12.204 -0.210 -0.905 1.00 0.59 C ATOM 284 CG2 ILE A 30 -11.147 1.457 0.681 1.00 0.67 C ATOM 285 CD1 ILE A 30 -13.037 -0.891 0.188 1.00 0.74 C ATOM 0 H ILE A 30 -13.841 1.560 -2.410 1.00 0.62 H new ATOM 0 HA ILE A 30 -13.839 1.552 0.577 1.00 0.61 H new ATOM 0 HB ILE A 30 -11.530 1.780 -1.416 1.00 0.56 H new ATOM 0 HG12 ILE A 30 -12.696 -0.323 -1.871 1.00 0.59 H new ATOM 0 HG13 ILE A 30 -11.230 -0.693 -0.984 1.00 0.59 H new ATOM 0 HG21 ILE A 30 -10.172 1.001 0.510 1.00 0.67 H new ATOM 0 HG22 ILE A 30 -11.019 2.518 0.895 1.00 0.67 H new ATOM 0 HG23 ILE A 30 -11.631 0.972 1.529 1.00 0.67 H new ATOM 0 HD11 ILE A 30 -13.158 -1.947 -0.052 1.00 0.74 H new ATOM 0 HD12 ILE A 30 -12.529 -0.793 1.147 1.00 0.74 H new ATOM 0 HD13 ILE A 30 -14.017 -0.418 0.247 1.00 0.74 H new ATOM 297 N LYS A 31 -13.144 3.931 0.968 1.00 0.83 N ATOM 298 CA LYS A 31 -12.989 5.404 1.160 1.00 0.96 C ATOM 299 C LYS A 31 -11.506 5.767 1.286 1.00 0.91 C ATOM 300 O LYS A 31 -10.814 5.268 2.152 1.00 1.17 O ATOM 301 CB LYS A 31 -13.725 5.823 2.432 1.00 1.23 C ATOM 302 CG LYS A 31 -15.198 5.427 2.315 1.00 1.84 C ATOM 303 CD LYS A 31 -15.903 5.717 3.642 1.00 2.18 C ATOM 304 CE LYS A 31 -17.409 5.507 3.468 1.00 2.93 C ATOM 305 NZ LYS A 31 -18.125 6.812 3.508 1.00 3.65 N ATOM 0 H LYS A 31 -13.159 3.376 1.824 1.00 0.83 H new ATOM 0 HA LYS A 31 -13.408 5.924 0.299 1.00 0.96 H new ATOM 0 HB2 LYS A 31 -13.275 5.343 3.301 1.00 1.23 H new ATOM 0 HB3 LYS A 31 -13.636 6.899 2.580 1.00 1.23 H new ATOM 0 HG2 LYS A 31 -15.674 5.983 1.507 1.00 1.84 H new ATOM 0 HG3 LYS A 31 -15.284 4.369 2.067 1.00 1.84 H new ATOM 0 HD2 LYS A 31 -15.520 5.060 4.422 1.00 2.18 H new ATOM 0 HD3 LYS A 31 -15.701 6.740 3.959 1.00 2.18 H new ATOM 0 HE2 LYS A 31 -17.605 5.007 2.520 1.00 2.93 H new ATOM 0 HE3 LYS A 31 -17.785 4.855 4.256 1.00 2.93 H new ATOM 0 HZ1 LYS A 31 -19.146 6.652 3.389 1.00 3.65 H new ATOM 0 HZ2 LYS A 31 -17.952 7.275 4.423 1.00 3.65 H new ATOM 0 HZ3 LYS A 31 -17.778 7.422 2.740 1.00 3.65 H new ATOM 319 N GLY A 32 -11.050 6.628 0.418 1.00 1.02 N ATOM 320 CA GLY A 32 -9.617 7.034 0.474 1.00 1.10 C ATOM 321 C GLY A 32 -9.460 8.323 1.282 1.00 1.33 C ATOM 322 O GLY A 32 -9.417 9.405 0.729 1.00 1.71 O ATOM 0 H GLY A 32 -11.601 7.064 -0.321 1.00 1.02 H new ATOM 0 HA2 GLY A 32 -9.024 6.239 0.927 1.00 1.10 H new ATOM 0 HA3 GLY A 32 -9.234 7.181 -0.536 1.00 1.10 H new ATOM 326 N THR A 33 -9.378 8.183 2.577 1.00 1.41 N ATOM 327 CA THR A 33 -9.222 9.392 3.438 1.00 1.70 C ATOM 328 C THR A 33 -7.769 9.880 3.407 1.00 1.82 C ATOM 329 O THR A 33 -7.268 10.407 4.380 1.00 2.42 O ATOM 330 CB THR A 33 -9.610 9.038 4.876 1.00 1.88 C ATOM 331 OG1 THR A 33 -8.817 7.899 5.196 1.00 1.81 O ATOM 332 CG2 THR A 33 -11.056 8.560 4.965 1.00 1.98 C ATOM 0 H THR A 33 -9.412 7.293 3.074 1.00 1.41 H new ATOM 0 HA THR A 33 -9.869 10.185 3.063 1.00 1.70 H new ATOM 0 HB THR A 33 -9.475 9.906 5.522 1.00 1.88 H new ATOM 0 HG1 THR A 33 -9.011 7.612 6.113 1.00 1.81 H new ATOM 0 HG21 THR A 33 -11.296 8.318 6.000 1.00 1.98 H new ATOM 0 HG22 THR A 33 -11.722 9.348 4.613 1.00 1.98 H new ATOM 0 HG23 THR A 33 -11.185 7.672 4.345 1.00 1.98 H new ATOM 340 N GLY A 34 -7.125 9.692 2.288 1.00 1.53 N ATOM 341 CA GLY A 34 -5.708 10.138 2.176 1.00 1.66 C ATOM 342 C GLY A 34 -5.614 11.657 2.335 1.00 1.90 C ATOM 343 O GLY A 34 -6.616 12.333 2.466 1.00 2.01 O ATOM 0 H GLY A 34 -7.514 9.253 1.454 1.00 1.53 H new ATOM 0 HA2 GLY A 34 -5.104 9.648 2.940 1.00 1.66 H new ATOM 0 HA3 GLY A 34 -5.302 9.841 1.209 1.00 1.66 H new ATOM 347 N VAL A 35 -4.412 12.164 2.321 1.00 2.11 N ATOM 348 CA VAL A 35 -4.237 13.639 2.470 1.00 2.42 C ATOM 349 C VAL A 35 -4.784 14.363 1.236 1.00 2.54 C ATOM 350 O VAL A 35 -4.031 14.781 0.377 1.00 3.07 O ATOM 351 CB VAL A 35 -2.751 13.953 2.629 1.00 2.66 C ATOM 352 CG1 VAL A 35 -2.573 15.457 2.848 1.00 2.98 C ATOM 353 CG2 VAL A 35 -2.204 13.200 3.843 1.00 2.77 C ATOM 0 H VAL A 35 -3.551 11.628 2.214 1.00 2.11 H new ATOM 0 HA VAL A 35 -4.784 13.979 3.349 1.00 2.42 H new ATOM 0 HB VAL A 35 -2.213 13.646 1.732 1.00 2.66 H new ATOM 0 HG11 VAL A 35 -1.513 15.685 2.962 1.00 2.98 H new ATOM 0 HG12 VAL A 35 -2.971 15.999 1.990 1.00 2.98 H new ATOM 0 HG13 VAL A 35 -3.108 15.759 3.748 1.00 2.98 H new ATOM 0 HG21 VAL A 35 -1.143 13.421 3.961 1.00 2.77 H new ATOM 0 HG22 VAL A 35 -2.741 13.513 4.738 1.00 2.77 H new ATOM 0 HG23 VAL A 35 -2.337 12.128 3.697 1.00 2.77 H new ATOM 363 N GLY A 36 -6.087 14.494 1.179 1.00 2.42 N ATOM 364 CA GLY A 36 -6.718 15.186 0.013 1.00 2.61 C ATOM 365 C GLY A 36 -7.739 14.266 -0.660 1.00 2.41 C ATOM 366 O GLY A 36 -8.181 14.526 -1.762 1.00 2.68 O ATOM 0 H GLY A 36 -6.738 14.153 1.886 1.00 2.42 H new ATOM 0 HA2 GLY A 36 -7.207 16.102 0.346 1.00 2.61 H new ATOM 0 HA3 GLY A 36 -5.951 15.477 -0.705 1.00 2.61 H new ATOM 370 N GLY A 37 -8.091 13.208 0.018 1.00 2.13 N ATOM 371 CA GLY A 37 -9.081 12.260 -0.568 1.00 2.06 C ATOM 372 C GLY A 37 -8.374 11.236 -1.458 1.00 1.84 C ATOM 373 O GLY A 37 -8.940 10.749 -2.418 1.00 1.99 O ATOM 0 H GLY A 37 -7.740 12.960 0.943 1.00 2.13 H new ATOM 0 HA2 GLY A 37 -9.620 11.748 0.229 1.00 2.06 H new ATOM 0 HA3 GLY A 37 -9.820 12.810 -1.151 1.00 2.06 H new ATOM 377 N ARG A 38 -7.151 10.929 -1.121 1.00 1.67 N ATOM 378 CA ARG A 38 -6.393 9.937 -1.938 1.00 1.56 C ATOM 379 C ARG A 38 -6.547 8.533 -1.344 1.00 1.31 C ATOM 380 O ARG A 38 -6.923 8.379 -0.198 1.00 1.32 O ATOM 381 CB ARG A 38 -4.915 10.326 -1.949 1.00 1.64 C ATOM 382 CG ARG A 38 -4.711 11.496 -2.911 1.00 2.22 C ATOM 383 CD ARG A 38 -3.453 12.267 -2.506 1.00 2.35 C ATOM 384 NE ARG A 38 -2.292 11.333 -2.507 1.00 3.00 N ATOM 385 CZ ARG A 38 -1.313 11.529 -3.348 1.00 3.70 C ATOM 386 NH1 ARG A 38 -0.807 12.726 -3.458 1.00 4.27 N ATOM 387 NH2 ARG A 38 -0.872 10.519 -4.048 1.00 4.27 N ATOM 0 H ARG A 38 -6.647 11.317 -0.324 1.00 1.67 H new ATOM 0 HA ARG A 38 -6.786 9.934 -2.955 1.00 1.56 H new ATOM 0 HB2 ARG A 38 -4.592 10.604 -0.946 1.00 1.64 H new ATOM 0 HB3 ARG A 38 -4.305 9.476 -2.256 1.00 1.64 H new ATOM 0 HG2 ARG A 38 -4.614 11.129 -3.933 1.00 2.22 H new ATOM 0 HG3 ARG A 38 -5.579 12.155 -2.890 1.00 2.22 H new ATOM 0 HD2 ARG A 38 -3.276 13.089 -3.199 1.00 2.35 H new ATOM 0 HD3 ARG A 38 -3.582 12.706 -1.517 1.00 2.35 H new ATOM 0 HE ARG A 38 -2.262 10.548 -1.857 1.00 3.00 H new ATOM 0 HH11 ARG A 38 -1.177 13.490 -2.892 1.00 4.27 H new ATOM 0 HH12 ARG A 38 -0.042 12.898 -4.110 1.00 4.27 H new ATOM 0 HH21 ARG A 38 -1.292 9.597 -3.933 1.00 4.27 H new ATOM 0 HH22 ARG A 38 -0.108 10.652 -4.710 1.00 4.27 H new ATOM 401 N LEU A 39 -6.254 7.539 -2.137 1.00 1.18 N ATOM 402 CA LEU A 39 -6.380 6.138 -1.636 1.00 0.95 C ATOM 403 C LEU A 39 -5.019 5.625 -1.152 1.00 0.89 C ATOM 404 O LEU A 39 -4.111 5.434 -1.937 1.00 1.14 O ATOM 405 CB LEU A 39 -6.887 5.247 -2.769 1.00 1.00 C ATOM 406 CG LEU A 39 -7.356 3.913 -2.185 1.00 0.92 C ATOM 407 CD1 LEU A 39 -8.852 3.997 -1.877 1.00 1.03 C ATOM 408 CD2 LEU A 39 -7.115 2.802 -3.210 1.00 1.00 C ATOM 0 H LEU A 39 -5.936 7.633 -3.101 1.00 1.18 H new ATOM 0 HA LEU A 39 -7.082 6.116 -0.802 1.00 0.95 H new ATOM 0 HB2 LEU A 39 -7.707 5.737 -3.294 1.00 1.00 H new ATOM 0 HB3 LEU A 39 -6.095 5.080 -3.499 1.00 1.00 H new ATOM 0 HG LEU A 39 -6.803 3.697 -1.271 1.00 0.92 H new ATOM 0 HD11 LEU A 39 -9.192 3.049 -1.460 1.00 1.03 H new ATOM 0 HD12 LEU A 39 -9.031 4.795 -1.156 1.00 1.03 H new ATOM 0 HD13 LEU A 39 -9.401 4.208 -2.795 1.00 1.03 H new ATOM 0 HD21 LEU A 39 -7.448 1.849 -2.799 1.00 1.00 H new ATOM 0 HD22 LEU A 39 -7.674 3.019 -4.120 1.00 1.00 H new ATOM 0 HD23 LEU A 39 -6.052 2.746 -3.442 1.00 1.00 H new ATOM 420 N THR A 40 -4.910 5.413 0.130 1.00 0.74 N ATOM 421 CA THR A 40 -3.617 4.911 0.685 1.00 0.74 C ATOM 422 C THR A 40 -3.670 3.389 0.854 1.00 0.64 C ATOM 423 O THR A 40 -4.539 2.733 0.316 1.00 0.69 O ATOM 424 CB THR A 40 -3.367 5.567 2.046 1.00 0.79 C ATOM 425 OG1 THR A 40 -4.355 5.007 2.905 1.00 0.73 O ATOM 426 CG2 THR A 40 -3.665 7.064 2.010 1.00 0.96 C ATOM 0 H THR A 40 -5.652 5.563 0.814 1.00 0.74 H new ATOM 0 HA THR A 40 -2.809 5.162 -0.003 1.00 0.74 H new ATOM 0 HB THR A 40 -2.332 5.411 2.350 1.00 0.79 H new ATOM 0 HG1 THR A 40 -5.222 5.427 2.724 1.00 0.73 H new ATOM 0 HG21 THR A 40 -3.477 7.496 2.993 1.00 0.96 H new ATOM 0 HG22 THR A 40 -3.023 7.545 1.273 1.00 0.96 H new ATOM 0 HG23 THR A 40 -4.709 7.221 1.739 1.00 0.96 H new ATOM 434 N ARG A 41 -2.737 2.861 1.598 1.00 0.68 N ATOM 435 CA ARG A 41 -2.718 1.384 1.811 1.00 0.68 C ATOM 436 C ARG A 41 -3.450 1.026 3.109 1.00 0.62 C ATOM 437 O ARG A 41 -3.966 -0.064 3.253 1.00 0.71 O ATOM 438 CB ARG A 41 -1.268 0.911 1.899 1.00 0.87 C ATOM 439 CG ARG A 41 -1.223 -0.608 1.718 1.00 1.01 C ATOM 440 CD ARG A 41 0.234 -1.073 1.748 1.00 1.38 C ATOM 441 NE ARG A 41 0.274 -2.513 2.128 1.00 1.87 N ATOM 442 CZ ARG A 41 1.130 -2.913 3.029 1.00 2.25 C ATOM 443 NH1 ARG A 41 2.287 -2.313 3.110 1.00 2.72 N ATOM 444 NH2 ARG A 41 0.800 -3.898 3.819 1.00 2.74 N ATOM 0 H ARG A 41 -1.994 3.381 2.064 1.00 0.68 H new ATOM 0 HA ARG A 41 -3.221 0.895 0.977 1.00 0.68 H new ATOM 0 HB2 ARG A 41 -0.667 1.399 1.132 1.00 0.87 H new ATOM 0 HB3 ARG A 41 -0.841 1.187 2.863 1.00 0.87 H new ATOM 0 HG2 ARG A 41 -1.790 -1.098 2.509 1.00 1.01 H new ATOM 0 HG3 ARG A 41 -1.688 -0.888 0.773 1.00 1.01 H new ATOM 0 HD2 ARG A 41 0.696 -0.928 0.771 1.00 1.38 H new ATOM 0 HD3 ARG A 41 0.805 -0.479 2.462 1.00 1.38 H new ATOM 0 HE ARG A 41 -0.361 -3.180 1.689 1.00 1.87 H new ATOM 0 HH11 ARG A 41 2.509 -1.546 2.476 1.00 2.72 H new ATOM 0 HH12 ARG A 41 2.969 -2.612 3.808 1.00 2.72 H new ATOM 0 HH21 ARG A 41 -0.114 -4.342 3.727 1.00 2.74 H new ATOM 0 HH22 ARG A 41 1.456 -4.224 4.529 1.00 2.74 H new ATOM 458 N GLU A 42 -3.482 1.955 4.026 1.00 0.60 N ATOM 459 CA GLU A 42 -4.176 1.685 5.319 1.00 0.66 C ATOM 460 C GLU A 42 -5.695 1.694 5.117 1.00 0.59 C ATOM 461 O GLU A 42 -6.448 1.471 6.044 1.00 0.83 O ATOM 462 CB GLU A 42 -3.791 2.765 6.327 1.00 0.81 C ATOM 463 CG GLU A 42 -2.470 2.379 6.996 1.00 1.35 C ATOM 464 CD GLU A 42 -2.054 3.484 7.971 1.00 1.97 C ATOM 465 OE1 GLU A 42 -2.930 4.259 8.315 1.00 2.60 O ATOM 466 OE2 GLU A 42 -0.885 3.489 8.316 1.00 2.50 O ATOM 0 H GLU A 42 -3.062 2.881 3.938 1.00 0.60 H new ATOM 0 HA GLU A 42 -3.876 0.705 5.690 1.00 0.66 H new ATOM 0 HB2 GLU A 42 -3.691 3.728 5.826 1.00 0.81 H new ATOM 0 HB3 GLU A 42 -4.574 2.875 7.077 1.00 0.81 H new ATOM 0 HG2 GLU A 42 -2.581 1.433 7.526 1.00 1.35 H new ATOM 0 HG3 GLU A 42 -1.696 2.233 6.242 1.00 1.35 H new ATOM 473 N ASP A 43 -6.111 1.948 3.906 1.00 0.43 N ATOM 474 CA ASP A 43 -7.577 1.977 3.622 1.00 0.42 C ATOM 475 C ASP A 43 -8.026 0.641 3.018 1.00 0.38 C ATOM 476 O ASP A 43 -8.956 0.022 3.496 1.00 0.54 O ATOM 477 CB ASP A 43 -7.872 3.106 2.636 1.00 0.50 C ATOM 478 CG ASP A 43 -7.773 4.449 3.361 1.00 0.69 C ATOM 479 OD1 ASP A 43 -8.781 4.830 3.935 1.00 1.33 O ATOM 480 OD2 ASP A 43 -6.697 5.019 3.301 1.00 1.24 O ATOM 0 H ASP A 43 -5.506 2.135 3.106 1.00 0.43 H new ATOM 0 HA ASP A 43 -8.120 2.143 4.552 1.00 0.42 H new ATOM 0 HB2 ASP A 43 -7.165 3.074 1.807 1.00 0.50 H new ATOM 0 HB3 ASP A 43 -8.868 2.982 2.211 1.00 0.50 H new ATOM 485 N VAL A 44 -7.355 0.227 1.978 1.00 0.39 N ATOM 486 CA VAL A 44 -7.729 -1.065 1.331 1.00 0.45 C ATOM 487 C VAL A 44 -7.381 -2.242 2.249 1.00 0.52 C ATOM 488 O VAL A 44 -8.061 -3.248 2.257 1.00 0.58 O ATOM 489 CB VAL A 44 -6.965 -1.203 0.014 1.00 0.61 C ATOM 490 CG1 VAL A 44 -7.366 -2.512 -0.667 1.00 0.74 C ATOM 491 CG2 VAL A 44 -7.320 -0.030 -0.899 1.00 0.68 C ATOM 0 H VAL A 44 -6.571 0.721 1.551 1.00 0.39 H new ATOM 0 HA VAL A 44 -8.803 -1.073 1.143 1.00 0.45 H new ATOM 0 HB VAL A 44 -5.893 -1.205 0.210 1.00 0.61 H new ATOM 0 HG11 VAL A 44 -6.823 -2.614 -1.607 1.00 0.74 H new ATOM 0 HG12 VAL A 44 -7.123 -3.351 -0.015 1.00 0.74 H new ATOM 0 HG13 VAL A 44 -8.438 -2.505 -0.866 1.00 0.74 H new ATOM 0 HG21 VAL A 44 -6.777 -0.124 -1.840 1.00 0.68 H new ATOM 0 HG22 VAL A 44 -8.392 -0.034 -1.096 1.00 0.68 H new ATOM 0 HG23 VAL A 44 -7.044 0.906 -0.413 1.00 0.68 H new ATOM 501 N GLU A 45 -6.327 -2.089 3.004 1.00 0.65 N ATOM 502 CA GLU A 45 -5.920 -3.191 3.926 1.00 0.80 C ATOM 503 C GLU A 45 -7.088 -3.574 4.841 1.00 0.73 C ATOM 504 O GLU A 45 -7.493 -4.718 4.889 1.00 0.78 O ATOM 505 CB GLU A 45 -4.739 -2.722 4.773 1.00 1.04 C ATOM 506 CG GLU A 45 -4.113 -3.930 5.474 1.00 1.43 C ATOM 507 CD GLU A 45 -3.287 -3.448 6.670 1.00 1.92 C ATOM 508 OE1 GLU A 45 -2.913 -2.287 6.635 1.00 2.42 O ATOM 509 OE2 GLU A 45 -3.077 -4.267 7.549 1.00 2.46 O ATOM 0 H GLU A 45 -5.735 -1.259 3.024 1.00 0.65 H new ATOM 0 HA GLU A 45 -5.633 -4.064 3.339 1.00 0.80 H new ATOM 0 HB2 GLU A 45 -3.999 -2.227 4.144 1.00 1.04 H new ATOM 0 HB3 GLU A 45 -5.072 -1.991 5.510 1.00 1.04 H new ATOM 0 HG2 GLU A 45 -4.892 -4.615 5.808 1.00 1.43 H new ATOM 0 HG3 GLU A 45 -3.480 -4.481 4.778 1.00 1.43 H new ATOM 516 N LYS A 46 -7.604 -2.606 5.549 1.00 0.77 N ATOM 517 CA LYS A 46 -8.745 -2.898 6.467 1.00 0.87 C ATOM 518 C LYS A 46 -9.813 -3.722 5.742 1.00 0.76 C ATOM 519 O LYS A 46 -10.489 -4.533 6.343 1.00 1.08 O ATOM 520 CB LYS A 46 -9.353 -1.580 6.942 1.00 1.03 C ATOM 521 CG LYS A 46 -8.855 -1.280 8.357 1.00 1.50 C ATOM 522 CD LYS A 46 -9.361 0.099 8.784 1.00 1.93 C ATOM 523 CE LYS A 46 -10.190 -0.045 10.062 1.00 2.63 C ATOM 524 NZ LYS A 46 -9.339 -0.534 11.183 1.00 3.12 N ATOM 0 H LYS A 46 -7.290 -1.636 5.533 1.00 0.77 H new ATOM 0 HA LYS A 46 -8.381 -3.470 7.321 1.00 0.87 H new ATOM 0 HB2 LYS A 46 -9.074 -0.772 6.266 1.00 1.03 H new ATOM 0 HB3 LYS A 46 -10.441 -1.643 6.932 1.00 1.03 H new ATOM 0 HG2 LYS A 46 -9.211 -2.042 9.050 1.00 1.50 H new ATOM 0 HG3 LYS A 46 -7.766 -1.306 8.386 1.00 1.50 H new ATOM 0 HD2 LYS A 46 -8.520 0.772 8.955 1.00 1.93 H new ATOM 0 HD3 LYS A 46 -9.966 0.540 7.991 1.00 1.93 H new ATOM 0 HE2 LYS A 46 -10.633 0.916 10.326 1.00 2.63 H new ATOM 0 HE3 LYS A 46 -11.013 -0.739 9.893 1.00 2.63 H new ATOM 0 HZ1 LYS A 46 -9.745 -0.223 12.088 1.00 3.12 H new ATOM 0 HZ2 LYS A 46 -9.299 -1.573 11.161 1.00 3.12 H new ATOM 0 HZ3 LYS A 46 -8.378 -0.148 11.083 1.00 3.12 H new ATOM 538 N HIS A 47 -9.943 -3.494 4.463 1.00 0.58 N ATOM 539 CA HIS A 47 -10.964 -4.257 3.686 1.00 0.57 C ATOM 540 C HIS A 47 -10.502 -5.702 3.486 1.00 0.65 C ATOM 541 O HIS A 47 -11.292 -6.624 3.550 1.00 0.88 O ATOM 542 CB HIS A 47 -11.153 -3.592 2.325 1.00 0.55 C ATOM 543 CG HIS A 47 -12.505 -4.009 1.742 1.00 0.62 C ATOM 544 ND1 HIS A 47 -13.617 -3.571 2.122 1.00 0.75 N ATOM 545 CD2 HIS A 47 -12.793 -4.902 0.725 1.00 0.81 C ATOM 546 CE1 HIS A 47 -14.569 -4.090 1.458 1.00 0.93 C ATOM 547 NE2 HIS A 47 -14.136 -4.953 0.541 1.00 0.98 N ATOM 0 H HIS A 47 -9.394 -2.821 3.927 1.00 0.58 H new ATOM 0 HA HIS A 47 -11.906 -4.260 4.234 1.00 0.57 H new ATOM 0 HB2 HIS A 47 -11.107 -2.508 2.428 1.00 0.55 H new ATOM 0 HB3 HIS A 47 -10.348 -3.883 1.650 1.00 0.55 H new ATOM 0 HD2 HIS A 47 -12.063 -5.469 0.166 1.00 0.81 H new ATOM 0 HE1 HIS A 47 -15.611 -3.857 1.619 1.00 0.93 H new ATOM 0 HE2 HIS A 47 -14.674 -5.507 -0.125 1.00 0.98 H new ATOM 555 N LEU A 48 -9.230 -5.870 3.249 1.00 0.65 N ATOM 556 CA LEU A 48 -8.699 -7.248 3.041 1.00 0.83 C ATOM 557 C LEU A 48 -8.801 -8.058 4.337 1.00 1.11 C ATOM 558 O LEU A 48 -8.327 -9.174 4.413 1.00 1.50 O ATOM 559 CB LEU A 48 -7.237 -7.161 2.609 1.00 0.75 C ATOM 560 CG LEU A 48 -7.172 -7.020 1.086 1.00 0.80 C ATOM 561 CD1 LEU A 48 -5.885 -6.290 0.703 1.00 0.94 C ATOM 562 CD2 LEU A 48 -7.171 -8.412 0.451 1.00 1.05 C ATOM 0 H LEU A 48 -8.540 -5.121 3.191 1.00 0.65 H new ATOM 0 HA LEU A 48 -9.287 -7.745 2.269 1.00 0.83 H new ATOM 0 HB2 LEU A 48 -6.754 -6.308 3.086 1.00 0.75 H new ATOM 0 HB3 LEU A 48 -6.697 -8.053 2.927 1.00 0.75 H new ATOM 0 HG LEU A 48 -8.034 -6.455 0.731 1.00 0.80 H new ATOM 0 HD11 LEU A 48 -5.834 -6.187 -0.381 1.00 0.94 H new ATOM 0 HD12 LEU A 48 -5.877 -5.301 1.162 1.00 0.94 H new ATOM 0 HD13 LEU A 48 -5.025 -6.860 1.054 1.00 0.94 H new ATOM 0 HD21 LEU A 48 -7.125 -8.317 -0.634 1.00 1.05 H new ATOM 0 HD22 LEU A 48 -6.305 -8.972 0.803 1.00 1.05 H new ATOM 0 HD23 LEU A 48 -8.083 -8.940 0.730 1.00 1.05 H new TER 574 LEU A 48 END