USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 463 hydrogens (0 hets) HEADER IMMUNOGLOBULIN-BINDING PROTEIN 28-JUN-96 1BDD TITLE STAPHYLOCOCCUS AUREUS PROTEIN A, IMMUNOGLOBULIN-BINDING B TITLE 2 DOMAIN, NMR, MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: STAPHYLOCOCCUS AUREUS PROTEIN A; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: B DOMAIN; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; SOURCE 3 ORGANISM_TAXID: 1280; SOURCE 4 GENE: SYNTHETIC GENE; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_PLASMID: PPRAFW1 KEYWDS IMMUNOGLOBULIN-BINDING PROTEIN, REPEAT, TRANSMEMBRANE, CELL KEYWDS 2 WALL, SIGNAL, IMMUNOGLOBULIN BINDING DOMAIN EXPDTA SOLUTION NMR AUTHOR H.GOUDA,H.TORIGOE,A.SAITO,M.SATO,Y.ARATA,I.SHIMADA REVDAT 2 24-FEB-09 1BDD 1 VERSN REVDAT 1 11-JAN-97 1BDD 0 JRNL AUTH H.GOUDA,H.TORIGOE,A.SAITO,M.SATO,Y.ARATA,I.SHIMADA JRNL TITL THREE-DIMENSIONAL SOLUTION STRUCTURE OF THE B JRNL TITL 2 DOMAIN OF STAPHYLOCOCCAL PROTEIN A: COMPARISONS OF JRNL TITL 3 THE SOLUTION AND CRYSTAL STRUCTURES. JRNL REF BIOCHEMISTRY V. 31 9665 1992 JRNL REFN ISSN 0006-2960 JRNL PMID 1390743 JRNL DOI 10.1021/BI00155A020 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH H.TORIGOE,I.SHIMADA,M.WAELCHLI,A.SAITO,M.SATO, REMARK 1 AUTH 2 Y.ARATA REMARK 1 TITL 15N NUCLEAR MAGNETIC RESONANCE STUDIES OF THE B REMARK 1 TITL 2 DOMAIN OF STAPHYLOCOCCAL PROTEIN A: SEQUENCE REMARK 1 TITL 3 SPECIFIC ASSIGNMENTS OF THE IMIDE 15N RESONANCES REMARK 1 TITL 4 OF THE PROLINE RESIDUES AND THE INTERACTION WITH REMARK 1 TITL 5 HUMAN IMMUNOGLOBULIN G REMARK 1 REF FEBS LETT. V. 269 174 1990 REMARK 1 REFN ISSN 0014-5793 REMARK 1 REFERENCE 2 REMARK 1 AUTH H.TORIGOE,I.SHIMADA,A.SAITO,M.SATO,Y.ARATA REMARK 1 TITL SEQUENTIAL 1H NMR ASSIGNMENTS AND SECONDARY REMARK 1 TITL 2 STRUCTURE OF THE B DOMAIN OF STAPHYLOCOCCAL REMARK 1 TITL 3 PROTEIN A: STRUCTURAL CHANGES BETWEEN THE FREE B REMARK 1 TITL 4 DOMAIN IN SOLUTION AND THE FC-BOUND B DOMAIN IN REMARK 1 TITL 5 CRYSTAL REMARK 1 REF BIOCHEMISTRY V. 29 8787 1990 REMARK 1 REFN ISSN 0006-2960 REMARK 1 REFERENCE 3 REMARK 1 AUTH A.SAITO,S.HONDA,T.NISHI,M.KOIKE,K.OKAZAKI,S.ITOH, REMARK 1 AUTH 2 M.SATO REMARK 1 TITL HIGH LEVEL EXPRESSION OF A SYNTHETIC GENE CODING REMARK 1 TITL 2 FOR IGG-BINDING DOMAIN B OF STAPHYLOCOCCAL PROTEIN REMARK 1 TITL 3 A REMARK 1 REF PROTEIN ENG. V. 2 481 1989 REMARK 1 REFN ISSN 0269-2139 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1BDD 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) : 303 REMARK 210 PH : 5.0 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY, HOHAHA, NOESY, PE- REMARK 210 COSY; 1H-15N HSQC, DOUBLE- REMARK 210 DEPT, 2D-HMQC-HOHAHA, 2D-HMQC- REMARK 210 NOESY, HMQC-J REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : JNM-GSX REMARK 210 SPECTROMETER MANUFACTURER : JEOL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : EMBOSS, X-PLOR REMARK 210 METHOD USED : HYBRID DISTANCE GEOMETRY- REMARK 210 DYNAMICAL SIMULATED ANNEALING REMARK 210 METHOD REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 55 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : AT FIRST, THE DEPOSITORS REMARK 210 CARRIED OUT THE DISTANCE REMARK 210 GEOMETRY CALCULATION BY REMARK 210 STARTING FROM 55 INITIAL REMARK 210 STRUCTURES. THIS CALCULATION REMARK 210 RESULTED IN 41 SOLUTIONS, REMARK 210 WHICH HAD CORRECT POLYPEPTIDE REMARK 210 FOLDS EXCLUDING 14 MIRROR- REMARK 210 IMAGE SUBSTRUCTURES. NEXT, THE REMARK 210 DYNAMICAL SIMULATED ANNEALING REMARK 210 CALCULATIONS WERE PERFORMED BY REMARK 210 USING THESE 41 SUBSTRUCTURES. REMARK 210 THE DISTANCE AND TORSION ANGLE REMARK 210 VIOLATIONS OF THE 41 SOLUTIONS REMARK 210 OBTAINED BY THE DYNAMICAL REMARK 210 SIMULATED ANNEALING REMARK 210 CALCULATIONS WERE SMALLER THAN REMARK 210 0.6 ANGSTROMS AND 27 DEGREES, REMARK 210 RESPECTIVELY. THE DEPOSITORS REMARK 210 SELECTED 10 SOLUTIONS THAT HAD REMARK 210 THE DISTANCE AND TORSION ANGLE REMARK 210 VIOLATIONS OF SMALLER THAN 0.5 REMARK 210 ANGSTROMS AND 10 DEGREES, REMARK 210 RESPECTIVELY. 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: 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 19 CG HIS A 19 ND1 -0.124 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 ALA A 2 -95.43 45.88 REMARK 500 LYS A 5 53.48 -168.03 REMARK 500 ASN A 7 -38.46 -154.84 REMARK 500 LYS A 8 -26.20 -39.57 REMARK 500 GLU A 9 -25.61 163.64 REMARK 500 GLN A 11 -73.10 -61.86 REMARK 500 PHE A 14 -70.69 -40.15 REMARK 500 ILE A 17 -26.45 -39.82 REMARK 500 LEU A 18 33.07 -80.27 REMARK 500 HIS A 19 -21.59 -145.90 REMARK 500 LEU A 20 94.12 -37.66 REMARK 500 PRO A 39 42.07 -69.68 REMARK 500 ASP A 54 -36.08 -39.84 REMARK 500 LYS A 59 45.80 -83.08 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 28 0.19 SIDE_CHAIN REMARK 500 PHE A 31 0.08 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1BDC RELATED DB: PDB DBREF 1BDD A 2 60 UNP P38507 SPA2_STAAU 212 270 SEQRES 1 A 60 THR ALA ASP ASN LYS PHE ASN LYS GLU GLN GLN ASN ALA SEQRES 2 A 60 PHE TYR GLU ILE LEU HIS LEU PRO ASN LEU ASN GLU GLU SEQRES 3 A 60 GLN ARG ASN GLY PHE ILE GLN SER LEU LYS ASP ASP PRO SEQRES 4 A 60 SER GLN SER ALA ASN LEU LEU ALA GLU ALA LYS LYS LEU SEQRES 5 A 60 ASN ASP ALA GLN ALA PRO LYS ALA HELIX 1 1 GLN A 10 HIS A 19 1 10 HELIX 2 2 GLU A 25 ASP A 37 1 13 HELIX 3 3 SER A 42 ALA A 55 1 14 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 Set 1.1: A 40 SER OG : rot 124:sc= 0.555! USER MOD Set 1.2: A 41 GLN : amide:sc= 0.832 K(o=1.4,f=0.2) USER MOD Single : A 1 THR N :NH3+ -175:sc= -0.441 (180deg=-0.456) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 ASN :FLIP amide:sc= -1.17 F(o=-5.7!,f=-1.2) USER MOD Single : A 5 LYS NZ :NH3+ -155:sc= -0.0224 (180deg=-0.543) USER MOD Single : A 7 ASN :FLIP amide:sc= -1.49 F(o=-4.1!,f=-1.5) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -6.15! C(o=-6.2!,f=-13!) USER MOD Single : A 11 GLN : amide:sc= -1.27 K(o=-1.3,f=-3) USER MOD Single : A 12 ASN :FLIP amide:sc= -4.25! C(o=-6.4!,f=-4.2!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -2.14 K(o=-2.1,f=-3!) USER MOD Single : A 22 ASN :FLIP amide:sc= -2.79 F(o=-3.5,f=-2.8) USER MOD Single : A 24 ASN : amide:sc= -0.638 K(o=-0.64,f=-1.6) USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 29 ASN : amide:sc= -0.0231 K(o=-0.023,f=-1.6!) USER MOD Single : A 33 GLN :FLIP amide:sc= 0 F(o=-0.81,f=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot -146:sc= -1.12! USER MOD Single : A 44 ASN : amide:sc= -1.15! C(o=-1.2!,f=-2.5!) USER MOD Single : A 50 LYS NZ :NH3+ -145:sc= -0.373 (180deg=-2.33!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -4.61! C(o=-4.6!,f=-7.2!) USER MOD Single : A 56 GLN :FLIP amide:sc= -0.0463 F(o=-1.7!,f=-0.046) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -24.396 -5.918 0.523 1.00 1.00 N ATOM 2 CA THR A 1 -23.539 -5.414 1.624 1.00 1.00 C ATOM 3 C THR A 1 -22.737 -4.201 1.154 1.00 1.00 C ATOM 4 O THR A 1 -22.463 -3.302 1.922 1.00 1.00 O ATOM 5 CB THR A 1 -22.561 -6.511 2.061 1.00 1.00 C ATOM 6 OG1 THR A 1 -21.802 -5.943 3.110 1.00 1.00 O ATOM 7 CG2 THR A 1 -21.538 -6.804 0.956 1.00 1.00 C ATOM 0 H1 THR A 1 -24.999 -6.688 0.877 1.00 1.00 H new ATOM 0 H2 THR A 1 -24.995 -5.145 0.168 1.00 1.00 H new ATOM 0 H3 THR A 1 -23.796 -6.274 -0.248 1.00 1.00 H new ATOM 0 HA THR A 1 -24.178 -5.128 2.459 1.00 1.00 H new ATOM 0 HB THR A 1 -23.113 -7.415 2.318 1.00 1.00 H new ATOM 0 HG1 THR A 1 -21.153 -6.600 3.437 1.00 1.00 H new ATOM 0 HG21 THR A 1 -20.855 -7.585 1.290 1.00 1.00 H new ATOM 0 HG22 THR A 1 -22.058 -7.136 0.057 1.00 1.00 H new ATOM 0 HG23 THR A 1 -20.973 -5.899 0.734 1.00 1.00 H new ATOM 17 N ALA A 2 -22.375 -4.201 -0.102 1.00 1.00 N ATOM 18 CA ALA A 2 -21.593 -3.056 -0.636 1.00 1.00 C ATOM 19 C ALA A 2 -20.460 -2.685 0.313 1.00 1.00 C ATOM 20 O ALA A 2 -19.393 -3.267 0.268 1.00 1.00 O ATOM 21 CB ALA A 2 -22.533 -1.849 -0.774 1.00 1.00 C ATOM 0 H ALA A 2 -22.586 -4.939 -0.773 1.00 1.00 H new ATOM 0 HA ALA A 2 -21.167 -3.335 -1.600 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -21.976 -0.997 -1.165 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -23.345 -2.097 -1.457 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -22.945 -1.595 0.203 1.00 1.00 H new ATOM 27 N ASP A 3 -20.711 -1.721 1.157 1.00 1.00 N ATOM 28 CA ASP A 3 -19.661 -1.303 2.116 1.00 1.00 C ATOM 29 C ASP A 3 -18.379 -0.898 1.379 1.00 1.00 C ATOM 30 O ASP A 3 -17.330 -1.476 1.585 1.00 1.00 O ATOM 31 CB ASP A 3 -19.365 -2.502 3.039 1.00 1.00 C ATOM 32 CG ASP A 3 -18.919 -1.991 4.410 1.00 1.00 C ATOM 33 OD1 ASP A 3 -19.689 -1.237 4.983 1.00 1.00 O ATOM 34 OD2 ASP A 3 -17.836 -2.386 4.809 1.00 1.00 O ATOM 0 H ASP A 3 -21.592 -1.211 1.221 1.00 1.00 H new ATOM 0 HA ASP A 3 -20.007 -0.442 2.688 1.00 1.00 H new ATOM 0 HB2 ASP A 3 -20.254 -3.124 3.142 1.00 1.00 H new ATOM 0 HB3 ASP A 3 -18.587 -3.128 2.602 1.00 1.00 H new ATOM 39 N ASN A 4 -18.494 0.104 0.540 1.00 1.00 N ATOM 40 CA ASN A 4 -17.304 0.573 -0.230 1.00 1.00 C ATOM 41 C ASN A 4 -16.919 1.994 0.171 1.00 1.00 C ATOM 42 O ASN A 4 -17.767 2.848 0.331 1.00 1.00 O ATOM 43 CB ASN A 4 -17.672 0.566 -1.722 1.00 1.00 C ATOM 44 CG ASN A 4 -16.458 0.989 -2.552 1.00 1.00 C ATOM 45 OD1 ASN A 4 -15.285 1.035 -1.982 1.00 1.00 O flip ATOM 46 ND2 ASN A 4 -16.567 1.281 -3.726 1.00 1.00 N flip ATOM 0 H ASN A 4 -19.358 0.614 0.357 1.00 1.00 H new ATOM 0 HA ASN A 4 -16.461 -0.086 -0.023 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -18.001 -0.429 -2.021 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -18.505 1.245 -1.905 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -17.481 1.247 -4.177 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -15.744 1.560 -4.261 1.00 1.00 H new ATOM 53 N LYS A 5 -15.641 2.220 0.325 1.00 1.00 N ATOM 54 CA LYS A 5 -15.185 3.578 0.713 1.00 1.00 C ATOM 55 C LYS A 5 -13.679 3.712 0.555 1.00 1.00 C ATOM 56 O LYS A 5 -12.989 4.096 1.480 1.00 1.00 O ATOM 57 CB LYS A 5 -15.556 3.814 2.185 1.00 1.00 C ATOM 58 CG LYS A 5 -15.279 5.279 2.549 1.00 1.00 C ATOM 59 CD LYS A 5 -16.605 6.008 2.786 1.00 1.00 C ATOM 60 CE LYS A 5 -16.346 7.514 2.810 1.00 1.00 C ATOM 61 NZ LYS A 5 -15.175 7.824 3.676 1.00 1.00 N ATOM 0 H LYS A 5 -14.903 1.528 0.199 1.00 1.00 H new ATOM 0 HA LYS A 5 -15.667 4.312 0.067 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -16.608 3.579 2.349 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -14.977 3.152 2.829 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -14.659 5.331 3.444 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -14.723 5.765 1.747 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -17.317 5.761 1.998 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -17.048 5.687 3.729 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -16.164 7.875 1.798 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -17.229 8.036 3.180 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -15.252 8.800 4.028 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -15.155 7.166 4.481 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -14.299 7.723 3.124 1.00 1.00 H new ATOM 75 N PHE A 6 -13.203 3.394 -0.618 1.00 1.00 N ATOM 76 CA PHE A 6 -11.736 3.490 -0.880 1.00 1.00 C ATOM 77 C PHE A 6 -11.441 4.623 -1.852 1.00 1.00 C ATOM 78 O PHE A 6 -11.628 4.492 -3.044 1.00 1.00 O ATOM 79 CB PHE A 6 -11.251 2.164 -1.499 1.00 1.00 C ATOM 80 CG PHE A 6 -10.641 1.266 -0.408 1.00 1.00 C ATOM 81 CD1 PHE A 6 -11.168 1.239 0.878 1.00 1.00 C ATOM 82 CD2 PHE A 6 -9.525 0.499 -0.685 1.00 1.00 C ATOM 83 CE1 PHE A 6 -10.579 0.469 1.858 1.00 1.00 C ATOM 84 CE2 PHE A 6 -8.942 -0.271 0.299 1.00 1.00 C ATOM 85 CZ PHE A 6 -9.468 -0.284 1.567 1.00 1.00 C ATOM 0 H PHE A 6 -13.765 3.072 -1.406 1.00 1.00 H new ATOM 0 HA PHE A 6 -11.221 3.686 0.060 1.00 1.00 H new ATOM 0 HB2 PHE A 6 -12.084 1.651 -1.980 1.00 1.00 H new ATOM 0 HB3 PHE A 6 -10.510 2.364 -2.273 1.00 1.00 H new ATOM 0 HD1 PHE A 6 -12.045 1.825 1.111 1.00 1.00 H new ATOM 0 HD2 PHE A 6 -9.106 0.503 -1.680 1.00 1.00 H new ATOM 0 HE1 PHE A 6 -10.992 0.458 2.856 1.00 1.00 H new ATOM 0 HE2 PHE A 6 -8.069 -0.865 0.072 1.00 1.00 H new ATOM 0 HZ PHE A 6 -9.008 -0.887 2.336 1.00 1.00 H new ATOM 95 N ASN A 7 -10.988 5.715 -1.315 1.00 1.00 N ATOM 96 CA ASN A 7 -10.667 6.884 -2.168 1.00 1.00 C ATOM 97 C ASN A 7 -9.630 7.752 -1.484 1.00 1.00 C ATOM 98 O ASN A 7 -8.749 8.297 -2.116 1.00 1.00 O ATOM 99 CB ASN A 7 -11.943 7.710 -2.359 1.00 1.00 C ATOM 100 CG ASN A 7 -12.950 7.348 -1.268 1.00 1.00 C ATOM 101 OD1 ASN A 7 -13.599 6.218 -1.353 1.00 1.00 O flip ATOM 102 ND2 ASN A 7 -13.159 8.090 -0.328 1.00 1.00 N flip ATOM 0 H ASN A 7 -10.826 5.849 -0.317 1.00 1.00 H new ATOM 0 HA ASN A 7 -10.279 6.540 -3.127 1.00 1.00 H new ATOM 0 HB2 ASN A 7 -11.710 8.774 -2.316 1.00 1.00 H new ATOM 0 HB3 ASN A 7 -12.371 7.517 -3.343 1.00 1.00 H new ATOM 0 HD21 ASN A 7 -12.656 8.974 -0.255 1.00 1.00 H new ATOM 0 HD22 ASN A 7 -13.837 7.828 0.387 1.00 1.00 H new ATOM 109 N LYS A 8 -9.773 7.867 -0.195 1.00 1.00 N ATOM 110 CA LYS A 8 -8.819 8.687 0.591 1.00 1.00 C ATOM 111 C LYS A 8 -7.390 8.500 0.084 1.00 1.00 C ATOM 112 O LYS A 8 -6.563 9.372 0.240 1.00 1.00 O ATOM 113 CB LYS A 8 -8.938 8.244 2.081 1.00 1.00 C ATOM 114 CG LYS A 8 -7.608 7.653 2.610 1.00 1.00 C ATOM 115 CD LYS A 8 -7.803 7.198 4.070 1.00 1.00 C ATOM 116 CE LYS A 8 -7.557 8.386 5.011 1.00 1.00 C ATOM 117 NZ LYS A 8 -8.422 8.281 6.221 1.00 1.00 N ATOM 0 H LYS A 8 -10.514 7.425 0.349 1.00 1.00 H new ATOM 0 HA LYS A 8 -9.057 9.746 0.487 1.00 1.00 H new ATOM 0 HB2 LYS A 8 -9.225 9.099 2.693 1.00 1.00 H new ATOM 0 HB3 LYS A 8 -9.730 7.502 2.178 1.00 1.00 H new ATOM 0 HG2 LYS A 8 -7.299 6.810 1.992 1.00 1.00 H new ATOM 0 HG3 LYS A 8 -6.815 8.399 2.551 1.00 1.00 H new ATOM 0 HD2 LYS A 8 -8.812 6.812 4.210 1.00 1.00 H new ATOM 0 HD3 LYS A 8 -7.115 6.386 4.304 1.00 1.00 H new ATOM 0 HE2 LYS A 8 -6.508 8.412 5.307 1.00 1.00 H new ATOM 0 HE3 LYS A 8 -7.764 9.320 4.489 1.00 1.00 H new ATOM 0 HZ1 LYS A 8 -8.243 9.092 6.847 1.00 1.00 H new ATOM 0 HZ2 LYS A 8 -9.422 8.279 5.934 1.00 1.00 H new ATOM 0 HZ3 LYS A 8 -8.205 7.399 6.727 1.00 1.00 H new ATOM 131 N GLU A 9 -7.128 7.358 -0.512 1.00 1.00 N ATOM 132 CA GLU A 9 -5.750 7.093 -1.042 1.00 1.00 C ATOM 133 C GLU A 9 -5.550 5.601 -1.320 1.00 1.00 C ATOM 134 O GLU A 9 -4.751 5.231 -2.143 1.00 1.00 O ATOM 135 CB GLU A 9 -4.702 7.513 0.027 1.00 1.00 C ATOM 136 CG GLU A 9 -4.056 8.875 -0.320 1.00 1.00 C ATOM 137 CD GLU A 9 -2.650 8.635 -0.871 1.00 1.00 C ATOM 138 OE1 GLU A 9 -1.886 8.017 -0.149 1.00 1.00 O ATOM 139 OE2 GLU A 9 -2.421 9.080 -1.983 1.00 1.00 O ATOM 0 H GLU A 9 -7.802 6.605 -0.653 1.00 1.00 H new ATOM 0 HA GLU A 9 -5.628 7.660 -1.965 1.00 1.00 H new ATOM 0 HB2 GLU A 9 -5.181 7.574 1.004 1.00 1.00 H new ATOM 0 HB3 GLU A 9 -3.928 6.749 0.099 1.00 1.00 H new ATOM 0 HG2 GLU A 9 -4.663 9.403 -1.055 1.00 1.00 H new ATOM 0 HG3 GLU A 9 -4.010 9.506 0.567 1.00 1.00 H new ATOM 146 N GLN A 10 -6.287 4.784 -0.630 1.00 1.00 N ATOM 147 CA GLN A 10 -6.150 3.311 -0.830 1.00 1.00 C ATOM 148 C GLN A 10 -6.128 2.904 -2.305 1.00 1.00 C ATOM 149 O GLN A 10 -5.355 2.053 -2.695 1.00 1.00 O ATOM 150 CB GLN A 10 -7.347 2.628 -0.161 1.00 1.00 C ATOM 151 CG GLN A 10 -7.553 3.244 1.219 1.00 1.00 C ATOM 152 CD GLN A 10 -8.544 4.408 1.127 1.00 1.00 C ATOM 153 OE1 GLN A 10 -8.942 4.823 0.055 1.00 1.00 O ATOM 154 NE2 GLN A 10 -8.960 4.971 2.228 1.00 1.00 N ATOM 0 H GLN A 10 -6.979 5.067 0.064 1.00 1.00 H new ATOM 0 HA GLN A 10 -5.198 3.006 -0.394 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -8.243 2.755 -0.769 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -7.170 1.556 -0.074 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -7.927 2.490 1.911 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -6.601 3.596 1.616 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -8.631 4.629 3.131 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -9.614 5.753 2.186 1.00 1.00 H new ATOM 163 N GLN A 11 -6.961 3.507 -3.096 1.00 1.00 N ATOM 164 CA GLN A 11 -6.983 3.138 -4.533 1.00 1.00 C ATOM 165 C GLN A 11 -5.638 3.432 -5.198 1.00 1.00 C ATOM 166 O GLN A 11 -4.866 2.524 -5.505 1.00 1.00 O ATOM 167 CB GLN A 11 -8.082 3.963 -5.234 1.00 1.00 C ATOM 168 CG GLN A 11 -9.414 3.792 -4.500 1.00 1.00 C ATOM 169 CD GLN A 11 -9.971 2.395 -4.780 1.00 1.00 C ATOM 170 OE1 GLN A 11 -9.443 1.401 -4.323 1.00 1.00 O ATOM 171 NE2 GLN A 11 -11.032 2.277 -5.529 1.00 1.00 N ATOM 0 H GLN A 11 -7.621 4.232 -2.815 1.00 1.00 H new ATOM 0 HA GLN A 11 -7.182 2.070 -4.620 1.00 1.00 H new ATOM 0 HB2 GLN A 11 -7.801 5.016 -5.254 1.00 1.00 H new ATOM 0 HB3 GLN A 11 -8.185 3.641 -6.270 1.00 1.00 H new ATOM 0 HG2 GLN A 11 -9.272 3.931 -3.428 1.00 1.00 H new ATOM 0 HG3 GLN A 11 -10.123 4.551 -4.829 1.00 1.00 H new ATOM 0 HE21 GLN A 11 -11.479 3.109 -5.915 1.00 1.00 H new ATOM 0 HE22 GLN A 11 -11.415 1.353 -5.729 1.00 1.00 H new ATOM 180 N ASN A 12 -5.378 4.692 -5.405 1.00 1.00 N ATOM 181 CA ASN A 12 -4.096 5.075 -6.047 1.00 1.00 C ATOM 182 C ASN A 12 -2.917 4.523 -5.257 1.00 1.00 C ATOM 183 O ASN A 12 -1.958 4.034 -5.824 1.00 1.00 O ATOM 184 CB ASN A 12 -4.004 6.612 -6.079 1.00 1.00 C ATOM 185 CG ASN A 12 -4.330 7.174 -4.691 1.00 1.00 C ATOM 186 OD1 ASN A 12 -3.458 7.038 -3.730 1.00 1.00 O flip ATOM 187 ND2 ASN A 12 -5.380 7.744 -4.470 1.00 1.00 N flip ATOM 0 H ASN A 12 -5.994 5.467 -5.159 1.00 1.00 H new ATOM 0 HA ASN A 12 -4.064 4.666 -7.057 1.00 1.00 H new ATOM 0 HB2 ASN A 12 -3.003 6.921 -6.382 1.00 1.00 H new ATOM 0 HB3 ASN A 12 -4.698 7.013 -6.817 1.00 1.00 H new ATOM 0 HD21 ASN A 12 -6.067 7.855 -5.216 1.00 1.00 H new ATOM 0 HD22 ASN A 12 -5.574 8.112 -3.539 1.00 1.00 H new ATOM 194 N ALA A 13 -3.011 4.609 -3.959 1.00 1.00 N ATOM 195 CA ALA A 13 -1.909 4.093 -3.114 1.00 1.00 C ATOM 196 C ALA A 13 -1.630 2.646 -3.451 1.00 1.00 C ATOM 197 O ALA A 13 -0.536 2.302 -3.838 1.00 1.00 O ATOM 198 CB ALA A 13 -2.334 4.169 -1.646 1.00 1.00 C ATOM 0 H ALA A 13 -3.800 5.012 -3.453 1.00 1.00 H new ATOM 0 HA ALA A 13 -1.015 4.690 -3.291 1.00 1.00 H new ATOM 0 HB1 ALA A 13 -1.530 3.791 -1.014 1.00 1.00 H new ATOM 0 HB2 ALA A 13 -2.547 5.205 -1.382 1.00 1.00 H new ATOM 0 HB3 ALA A 13 -3.229 3.565 -1.494 1.00 1.00 H new ATOM 204 N PHE A 14 -2.640 1.823 -3.290 1.00 1.00 N ATOM 205 CA PHE A 14 -2.476 0.381 -3.593 1.00 1.00 C ATOM 206 C PHE A 14 -1.646 0.186 -4.847 1.00 1.00 C ATOM 207 O PHE A 14 -0.504 -0.215 -4.783 1.00 1.00 O ATOM 208 CB PHE A 14 -3.873 -0.212 -3.835 1.00 1.00 C ATOM 209 CG PHE A 14 -3.745 -1.584 -4.513 1.00 1.00 C ATOM 210 CD1 PHE A 14 -2.951 -2.580 -3.961 1.00 1.00 C ATOM 211 CD2 PHE A 14 -4.435 -1.851 -5.682 1.00 1.00 C ATOM 212 CE1 PHE A 14 -2.855 -3.815 -4.574 1.00 1.00 C ATOM 213 CE2 PHE A 14 -4.334 -3.084 -6.291 1.00 1.00 C ATOM 214 CZ PHE A 14 -3.545 -4.064 -5.736 1.00 1.00 C ATOM 0 H PHE A 14 -3.567 2.095 -2.962 1.00 1.00 H new ATOM 0 HA PHE A 14 -1.972 -0.108 -2.760 1.00 1.00 H new ATOM 0 HB2 PHE A 14 -4.405 -0.312 -2.889 1.00 1.00 H new ATOM 0 HB3 PHE A 14 -4.460 0.460 -4.461 1.00 1.00 H new ATOM 0 HD1 PHE A 14 -2.406 -2.389 -3.048 1.00 1.00 H new ATOM 0 HD2 PHE A 14 -5.059 -1.087 -6.122 1.00 1.00 H new ATOM 0 HE1 PHE A 14 -2.236 -4.586 -4.139 1.00 1.00 H new ATOM 0 HE2 PHE A 14 -4.875 -3.280 -7.205 1.00 1.00 H new ATOM 0 HZ PHE A 14 -3.468 -5.030 -6.213 1.00 1.00 H new ATOM 224 N TYR A 15 -2.210 0.517 -5.966 1.00 1.00 N ATOM 225 CA TYR A 15 -1.446 0.335 -7.222 1.00 1.00 C ATOM 226 C TYR A 15 -0.012 0.864 -7.097 1.00 1.00 C ATOM 227 O TYR A 15 0.857 0.485 -7.854 1.00 1.00 O ATOM 228 CB TYR A 15 -2.149 1.106 -8.347 1.00 1.00 C ATOM 229 CG TYR A 15 -3.544 0.521 -8.589 1.00 1.00 C ATOM 230 CD1 TYR A 15 -3.694 -0.753 -9.100 1.00 1.00 C ATOM 231 CD2 TYR A 15 -4.672 1.271 -8.322 1.00 1.00 C ATOM 232 CE1 TYR A 15 -4.952 -1.266 -9.339 1.00 1.00 C ATOM 233 CE2 TYR A 15 -5.928 0.758 -8.560 1.00 1.00 C ATOM 234 CZ TYR A 15 -6.079 -0.514 -9.072 1.00 1.00 C ATOM 235 OH TYR A 15 -7.339 -1.028 -9.313 1.00 1.00 O ATOM 0 H TYR A 15 -3.150 0.899 -6.067 1.00 1.00 H new ATOM 0 HA TYR A 15 -1.403 -0.733 -7.438 1.00 1.00 H new ATOM 0 HB2 TYR A 15 -2.228 2.160 -8.082 1.00 1.00 H new ATOM 0 HB3 TYR A 15 -1.558 1.051 -9.262 1.00 1.00 H new ATOM 0 HD1 TYR A 15 -2.821 -1.352 -9.314 1.00 1.00 H new ATOM 0 HD2 TYR A 15 -4.569 2.269 -7.923 1.00 1.00 H new ATOM 0 HE1 TYR A 15 -5.056 -2.264 -9.738 1.00 1.00 H new ATOM 0 HE2 TYR A 15 -6.801 1.356 -8.344 1.00 1.00 H new ATOM 0 HH TYR A 15 -8.016 -0.364 -9.067 1.00 1.00 H new ATOM 245 N GLU A 16 0.205 1.726 -6.147 1.00 1.00 N ATOM 246 CA GLU A 16 1.576 2.289 -5.964 1.00 1.00 C ATOM 247 C GLU A 16 2.466 1.361 -5.124 1.00 1.00 C ATOM 248 O GLU A 16 3.437 0.824 -5.620 1.00 1.00 O ATOM 249 CB GLU A 16 1.445 3.643 -5.247 1.00 1.00 C ATOM 250 CG GLU A 16 2.309 4.678 -5.969 1.00 1.00 C ATOM 251 CD GLU A 16 3.773 4.231 -5.932 1.00 1.00 C ATOM 252 OE1 GLU A 16 4.402 4.520 -4.927 1.00 1.00 O ATOM 253 OE2 GLU A 16 4.177 3.623 -6.910 1.00 1.00 O ATOM 0 H GLU A 16 -0.499 2.066 -5.492 1.00 1.00 H new ATOM 0 HA GLU A 16 2.042 2.400 -6.943 1.00 1.00 H new ATOM 0 HB2 GLU A 16 0.403 3.964 -5.237 1.00 1.00 H new ATOM 0 HB3 GLU A 16 1.760 3.550 -4.208 1.00 1.00 H new ATOM 0 HG2 GLU A 16 1.977 4.789 -7.001 1.00 1.00 H new ATOM 0 HG3 GLU A 16 2.202 5.653 -5.493 1.00 1.00 H new ATOM 260 N ILE A 17 2.121 1.198 -3.868 1.00 1.00 N ATOM 261 CA ILE A 17 2.937 0.312 -2.977 1.00 1.00 C ATOM 262 C ILE A 17 3.397 -0.946 -3.715 1.00 1.00 C ATOM 263 O ILE A 17 4.408 -1.532 -3.382 1.00 1.00 O ATOM 264 CB ILE A 17 2.056 -0.151 -1.798 1.00 1.00 C ATOM 265 CG1 ILE A 17 0.766 0.645 -1.766 1.00 1.00 C ATOM 266 CG2 ILE A 17 2.798 0.075 -0.464 1.00 1.00 C ATOM 267 CD1 ILE A 17 -0.073 0.192 -0.573 1.00 1.00 C ATOM 0 H ILE A 17 1.315 1.637 -3.424 1.00 1.00 H new ATOM 0 HA ILE A 17 3.806 0.879 -2.643 1.00 1.00 H new ATOM 0 HB ILE A 17 1.837 -1.210 -1.930 1.00 1.00 H new ATOM 0 HG12 ILE A 17 0.984 1.710 -1.689 1.00 1.00 H new ATOM 0 HG13 ILE A 17 0.211 0.499 -2.693 1.00 1.00 H new ATOM 0 HG21 ILE A 17 2.169 -0.255 0.363 1.00 1.00 H new ATOM 0 HG22 ILE A 17 3.727 -0.496 -0.463 1.00 1.00 H new ATOM 0 HG23 ILE A 17 3.023 1.135 -0.348 1.00 1.00 H new ATOM 0 HD11 ILE A 17 -1.002 0.761 -0.545 1.00 1.00 H new ATOM 0 HD12 ILE A 17 -0.300 -0.870 -0.670 1.00 1.00 H new ATOM 0 HD13 ILE A 17 0.484 0.361 0.349 1.00 1.00 H new ATOM 279 N LEU A 18 2.642 -1.330 -4.705 1.00 1.00 N ATOM 280 CA LEU A 18 3.001 -2.554 -5.476 1.00 1.00 C ATOM 281 C LEU A 18 4.083 -2.277 -6.505 1.00 1.00 C ATOM 282 O LEU A 18 4.108 -2.876 -7.564 1.00 1.00 O ATOM 283 CB LEU A 18 1.735 -3.034 -6.200 1.00 1.00 C ATOM 284 CG LEU A 18 0.879 -3.889 -5.248 1.00 1.00 C ATOM 285 CD1 LEU A 18 1.611 -5.223 -4.921 1.00 1.00 C ATOM 286 CD2 LEU A 18 0.595 -3.084 -3.961 1.00 1.00 C ATOM 0 H LEU A 18 1.795 -0.852 -5.014 1.00 1.00 H new ATOM 0 HA LEU A 18 3.385 -3.307 -4.788 1.00 1.00 H new ATOM 0 HB2 LEU A 18 1.159 -2.177 -6.550 1.00 1.00 H new ATOM 0 HB3 LEU A 18 2.008 -3.616 -7.080 1.00 1.00 H new ATOM 0 HG LEU A 18 -0.069 -4.136 -5.726 1.00 1.00 H new ATOM 0 HD11 LEU A 18 0.996 -5.820 -4.247 1.00 1.00 H new ATOM 0 HD12 LEU A 18 1.783 -5.779 -5.843 1.00 1.00 H new ATOM 0 HD13 LEU A 18 2.567 -5.006 -4.444 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -0.011 -3.684 -3.283 1.00 1.00 H new ATOM 0 HD22 LEU A 18 1.537 -2.829 -3.476 1.00 1.00 H new ATOM 0 HD23 LEU A 18 0.058 -2.170 -4.215 1.00 1.00 H new ATOM 298 N HIS A 19 4.958 -1.382 -6.184 1.00 1.00 N ATOM 299 CA HIS A 19 6.042 -1.069 -7.149 1.00 1.00 C ATOM 300 C HIS A 19 7.362 -0.717 -6.457 1.00 1.00 C ATOM 301 O HIS A 19 8.407 -0.864 -7.050 1.00 1.00 O ATOM 302 CB HIS A 19 5.574 0.108 -8.012 1.00 1.00 C ATOM 303 CG HIS A 19 4.561 -0.411 -9.014 1.00 1.00 C ATOM 304 ND1 HIS A 19 4.704 -1.446 -9.691 1.00 1.00 N ATOM 305 CD2 HIS A 19 3.320 0.083 -9.354 1.00 1.00 C ATOM 306 CE1 HIS A 19 3.693 -1.663 -10.415 1.00 1.00 C ATOM 307 NE2 HIS A 19 2.753 -0.736 -10.268 1.00 1.00 N ATOM 0 H HIS A 19 4.976 -0.857 -5.310 1.00 1.00 H new ATOM 0 HA HIS A 19 6.237 -1.954 -7.755 1.00 1.00 H new ATOM 0 HB2 HIS A 19 5.129 0.883 -7.388 1.00 1.00 H new ATOM 0 HB3 HIS A 19 6.421 0.561 -8.528 1.00 1.00 H new ATOM 0 HD2 HIS A 19 2.872 0.981 -8.954 1.00 1.00 H new ATOM 0 HE1 HIS A 19 3.602 -2.509 -11.080 1.00 1.00 H new ATOM 0 HE2 HIS A 19 1.844 -0.662 -10.724 1.00 1.00 H new ATOM 315 N LEU A 20 7.292 -0.307 -5.204 1.00 1.00 N ATOM 316 CA LEU A 20 8.542 0.060 -4.457 1.00 1.00 C ATOM 317 C LEU A 20 9.718 -0.899 -4.835 1.00 1.00 C ATOM 318 O LEU A 20 9.922 -1.931 -4.191 1.00 1.00 O ATOM 319 CB LEU A 20 8.226 -0.095 -2.970 1.00 1.00 C ATOM 320 CG LEU A 20 7.141 0.912 -2.580 1.00 1.00 C ATOM 321 CD1 LEU A 20 6.533 0.481 -1.248 1.00 1.00 C ATOM 322 CD2 LEU A 20 7.748 2.320 -2.425 1.00 1.00 C ATOM 0 H LEU A 20 6.427 -0.212 -4.672 1.00 1.00 H new ATOM 0 HA LEU A 20 8.846 1.077 -4.705 1.00 1.00 H new ATOM 0 HB2 LEU A 20 7.889 -1.110 -2.761 1.00 1.00 H new ATOM 0 HB3 LEU A 20 9.124 0.071 -2.375 1.00 1.00 H new ATOM 0 HG LEU A 20 6.378 0.941 -3.358 1.00 1.00 H new ATOM 0 HD11 LEU A 20 5.757 1.189 -0.956 1.00 1.00 H new ATOM 0 HD12 LEU A 20 6.097 -0.513 -1.352 1.00 1.00 H new ATOM 0 HD13 LEU A 20 7.310 0.458 -0.484 1.00 1.00 H new ATOM 0 HD21 LEU A 20 6.965 3.025 -2.148 1.00 1.00 H new ATOM 0 HD22 LEU A 20 8.513 2.303 -1.648 1.00 1.00 H new ATOM 0 HD23 LEU A 20 8.197 2.629 -3.369 1.00 1.00 H new ATOM 334 N PRO A 21 10.542 -0.485 -5.822 1.00 1.00 N ATOM 335 CA PRO A 21 11.663 -1.319 -6.298 1.00 1.00 C ATOM 336 C PRO A 21 12.804 -1.508 -5.300 1.00 1.00 C ATOM 337 O PRO A 21 13.750 -2.208 -5.608 1.00 1.00 O ATOM 338 CB PRO A 21 12.217 -0.555 -7.518 1.00 1.00 C ATOM 339 CG PRO A 21 11.562 0.857 -7.529 1.00 1.00 C ATOM 340 CD PRO A 21 10.487 0.871 -6.445 1.00 1.00 C ATOM 0 HA PRO A 21 11.291 -2.324 -6.496 1.00 1.00 H new ATOM 0 HB2 PRO A 21 13.302 -0.473 -7.457 1.00 1.00 H new ATOM 0 HB3 PRO A 21 11.989 -1.090 -8.440 1.00 1.00 H new ATOM 0 HG2 PRO A 21 12.309 1.628 -7.339 1.00 1.00 H new ATOM 0 HG3 PRO A 21 11.126 1.070 -8.505 1.00 1.00 H new ATOM 0 HD2 PRO A 21 10.680 1.651 -5.709 1.00 1.00 H new ATOM 0 HD3 PRO A 21 9.503 1.070 -6.869 1.00 1.00 H new ATOM 348 N ASN A 22 12.720 -0.918 -4.140 1.00 1.00 N ATOM 349 CA ASN A 22 13.843 -1.100 -3.184 1.00 1.00 C ATOM 350 C ASN A 22 13.633 -2.227 -2.160 1.00 1.00 C ATOM 351 O ASN A 22 14.605 -2.697 -1.604 1.00 1.00 O ATOM 352 CB ASN A 22 14.060 0.213 -2.451 1.00 1.00 C ATOM 353 CG ASN A 22 14.964 1.108 -3.307 1.00 1.00 C ATOM 354 OD1 ASN A 22 14.661 2.370 -3.443 1.00 1.00 O flip ATOM 355 ND2 ASN A 22 15.953 0.664 -3.858 1.00 1.00 N flip ATOM 0 H ASN A 22 11.947 -0.335 -3.820 1.00 1.00 H new ATOM 0 HA ASN A 22 14.713 -1.394 -3.771 1.00 1.00 H new ATOM 0 HB2 ASN A 22 13.105 0.706 -2.267 1.00 1.00 H new ATOM 0 HB3 ASN A 22 14.518 0.032 -1.479 1.00 1.00 H new ATOM 0 HD21 ASN A 22 16.195 -0.322 -3.755 1.00 1.00 H new ATOM 0 HD22 ASN A 22 16.541 1.277 -4.423 1.00 1.00 H new ATOM 362 N LEU A 23 12.394 -2.659 -1.914 1.00 1.00 N ATOM 363 CA LEU A 23 12.220 -3.773 -0.899 1.00 1.00 C ATOM 364 C LEU A 23 11.641 -5.023 -1.523 1.00 1.00 C ATOM 365 O LEU A 23 11.184 -5.016 -2.650 1.00 1.00 O ATOM 366 CB LEU A 23 11.244 -3.382 0.244 1.00 1.00 C ATOM 367 CG LEU A 23 11.181 -1.872 0.540 1.00 1.00 C ATOM 368 CD1 LEU A 23 12.541 -1.190 0.431 1.00 1.00 C ATOM 369 CD2 LEU A 23 10.193 -1.200 -0.413 1.00 1.00 C ATOM 0 H LEU A 23 11.541 -2.308 -2.348 1.00 1.00 H new ATOM 0 HA LEU A 23 13.223 -3.952 -0.512 1.00 1.00 H new ATOM 0 HB2 LEU A 23 10.244 -3.731 -0.014 1.00 1.00 H new ATOM 0 HB3 LEU A 23 11.540 -3.906 1.153 1.00 1.00 H new ATOM 0 HG LEU A 23 10.848 -1.763 1.572 1.00 1.00 H new ATOM 0 HD11 LEU A 23 12.434 -0.128 0.650 1.00 1.00 H new ATOM 0 HD12 LEU A 23 13.232 -1.640 1.144 1.00 1.00 H new ATOM 0 HD13 LEU A 23 12.931 -1.314 -0.579 1.00 1.00 H new ATOM 0 HD21 LEU A 23 10.151 -0.132 -0.200 1.00 1.00 H new ATOM 0 HD22 LEU A 23 10.519 -1.353 -1.442 1.00 1.00 H new ATOM 0 HD23 LEU A 23 9.203 -1.636 -0.278 1.00 1.00 H new ATOM 381 N ASN A 24 11.672 -6.087 -0.759 1.00 1.00 N ATOM 382 CA ASN A 24 11.123 -7.357 -1.260 1.00 1.00 C ATOM 383 C ASN A 24 9.621 -7.369 -1.056 1.00 1.00 C ATOM 384 O ASN A 24 9.093 -6.665 -0.200 1.00 1.00 O ATOM 385 CB ASN A 24 11.733 -8.518 -0.478 1.00 1.00 C ATOM 386 CG ASN A 24 11.749 -8.170 1.009 1.00 1.00 C ATOM 387 OD1 ASN A 24 10.752 -8.278 1.694 1.00 1.00 O ATOM 388 ND2 ASN A 24 12.858 -7.750 1.547 1.00 1.00 N ATOM 0 H ASN A 24 12.055 -6.118 0.186 1.00 1.00 H new ATOM 0 HA ASN A 24 11.357 -7.459 -2.320 1.00 1.00 H new ATOM 0 HB2 ASN A 24 11.155 -9.427 -0.645 1.00 1.00 H new ATOM 0 HB3 ASN A 24 12.746 -8.715 -0.828 1.00 1.00 H new ATOM 0 HD21 ASN A 24 12.886 -7.514 2.539 1.00 1.00 H new ATOM 0 HD22 ASN A 24 13.698 -7.657 0.977 1.00 1.00 H new ATOM 395 N GLU A 25 8.955 -8.182 -1.800 1.00 1.00 N ATOM 396 CA GLU A 25 7.496 -8.222 -1.648 1.00 1.00 C ATOM 397 C GLU A 25 7.048 -9.099 -0.493 1.00 1.00 C ATOM 398 O GLU A 25 5.937 -8.999 -0.061 1.00 1.00 O ATOM 399 CB GLU A 25 6.880 -8.695 -2.955 1.00 1.00 C ATOM 400 CG GLU A 25 6.551 -7.445 -3.774 1.00 1.00 C ATOM 401 CD GLU A 25 6.328 -7.835 -5.239 1.00 1.00 C ATOM 402 OE1 GLU A 25 7.308 -8.230 -5.847 1.00 1.00 O ATOM 403 OE2 GLU A 25 5.191 -7.714 -5.665 1.00 1.00 O ATOM 0 H GLU A 25 9.351 -8.812 -2.497 1.00 1.00 H new ATOM 0 HA GLU A 25 7.152 -7.215 -1.412 1.00 1.00 H new ATOM 0 HB2 GLU A 25 7.573 -9.339 -3.497 1.00 1.00 H new ATOM 0 HB3 GLU A 25 5.980 -9.281 -2.767 1.00 1.00 H new ATOM 0 HG2 GLU A 25 5.659 -6.961 -3.376 1.00 1.00 H new ATOM 0 HG3 GLU A 25 7.365 -6.724 -3.699 1.00 1.00 H new ATOM 410 N GLU A 26 7.897 -9.943 0.004 1.00 1.00 N ATOM 411 CA GLU A 26 7.436 -10.775 1.140 1.00 1.00 C ATOM 412 C GLU A 26 6.871 -9.843 2.213 1.00 1.00 C ATOM 413 O GLU A 26 5.701 -9.899 2.556 1.00 1.00 O ATOM 414 CB GLU A 26 8.640 -11.545 1.715 1.00 1.00 C ATOM 415 CG GLU A 26 8.159 -12.501 2.816 1.00 1.00 C ATOM 416 CD GLU A 26 8.365 -11.846 4.183 1.00 1.00 C ATOM 417 OE1 GLU A 26 9.519 -11.598 4.498 1.00 1.00 O ATOM 418 OE2 GLU A 26 7.357 -11.631 4.837 1.00 1.00 O ATOM 0 H GLU A 26 8.856 -10.092 -0.311 1.00 1.00 H new ATOM 0 HA GLU A 26 6.673 -11.483 0.815 1.00 1.00 H new ATOM 0 HB2 GLU A 26 9.138 -12.106 0.924 1.00 1.00 H new ATOM 0 HB3 GLU A 26 9.372 -10.846 2.120 1.00 1.00 H new ATOM 0 HG2 GLU A 26 7.106 -12.741 2.670 1.00 1.00 H new ATOM 0 HG3 GLU A 26 8.710 -13.440 2.764 1.00 1.00 H new ATOM 425 N GLN A 27 7.718 -8.973 2.689 1.00 1.00 N ATOM 426 CA GLN A 27 7.289 -8.009 3.731 1.00 1.00 C ATOM 427 C GLN A 27 6.254 -7.036 3.162 1.00 1.00 C ATOM 428 O GLN A 27 5.170 -6.847 3.731 1.00 1.00 O ATOM 429 CB GLN A 27 8.541 -7.212 4.159 1.00 1.00 C ATOM 430 CG GLN A 27 8.206 -6.253 5.313 1.00 1.00 C ATOM 431 CD GLN A 27 8.500 -6.945 6.642 1.00 1.00 C ATOM 432 OE1 GLN A 27 8.319 -8.137 6.786 1.00 1.00 O ATOM 433 NE2 GLN A 27 8.956 -6.237 7.639 1.00 1.00 N ATOM 0 H GLN A 27 8.692 -8.891 2.398 1.00 1.00 H new ATOM 0 HA GLN A 27 6.842 -8.538 4.572 1.00 1.00 H new ATOM 0 HB2 GLN A 27 9.328 -7.900 4.468 1.00 1.00 H new ATOM 0 HB3 GLN A 27 8.926 -6.647 3.310 1.00 1.00 H new ATOM 0 HG2 GLN A 27 8.796 -5.340 5.226 1.00 1.00 H new ATOM 0 HG3 GLN A 27 7.157 -5.960 5.266 1.00 1.00 H new ATOM 0 HE21 GLN A 27 9.110 -5.235 7.525 1.00 1.00 H new ATOM 0 HE22 GLN A 27 9.158 -6.685 8.533 1.00 1.00 H new ATOM 442 N ARG A 28 6.585 -6.432 2.050 1.00 1.00 N ATOM 443 CA ARG A 28 5.626 -5.483 1.468 1.00 1.00 C ATOM 444 C ARG A 28 4.319 -6.180 1.167 1.00 1.00 C ATOM 445 O ARG A 28 3.287 -5.761 1.648 1.00 1.00 O ATOM 446 CB ARG A 28 6.260 -4.845 0.203 1.00 1.00 C ATOM 447 CG ARG A 28 5.282 -4.832 -0.984 1.00 1.00 C ATOM 448 CD ARG A 28 5.844 -3.908 -2.065 1.00 1.00 C ATOM 449 NE ARG A 28 5.181 -4.213 -3.362 1.00 1.00 N ATOM 450 CZ ARG A 28 5.855 -4.082 -4.470 1.00 1.00 C ATOM 451 NH1 ARG A 28 6.702 -3.096 -4.579 1.00 1.00 N ATOM 452 NH2 ARG A 28 5.664 -4.944 -5.429 1.00 1.00 N ATOM 0 H ARG A 28 7.459 -6.558 1.539 1.00 1.00 H new ATOM 0 HA ARG A 28 5.401 -4.686 2.176 1.00 1.00 H new ATOM 0 HB2 ARG A 28 6.571 -3.825 0.428 1.00 1.00 H new ATOM 0 HB3 ARG A 28 7.158 -5.399 -0.072 1.00 1.00 H new ATOM 0 HG2 ARG A 28 5.151 -5.840 -1.378 1.00 1.00 H new ATOM 0 HG3 ARG A 28 4.300 -4.485 -0.662 1.00 1.00 H new ATOM 0 HD2 ARG A 28 5.676 -2.866 -1.793 1.00 1.00 H new ATOM 0 HD3 ARG A 28 6.922 -4.045 -2.153 1.00 1.00 H new ATOM 0 HE ARG A 28 4.209 -4.521 -3.384 1.00 1.00 H new ATOM 0 HH11 ARG A 28 6.828 -2.444 -3.805 1.00 1.00 H new ATOM 0 HH12 ARG A 28 7.239 -2.977 -5.438 1.00 1.00 H new ATOM 0 HH21 ARG A 28 4.996 -5.705 -5.305 1.00 1.00 H new ATOM 0 HH22 ARG A 28 6.182 -4.858 -6.303 1.00 1.00 H new ATOM 466 N ASN A 29 4.358 -7.214 0.377 1.00 1.00 N ATOM 467 CA ASN A 29 3.088 -7.920 0.088 1.00 1.00 C ATOM 468 C ASN A 29 2.374 -8.155 1.399 1.00 1.00 C ATOM 469 O ASN A 29 1.180 -8.306 1.442 1.00 1.00 O ATOM 470 CB ASN A 29 3.388 -9.284 -0.557 1.00 1.00 C ATOM 471 CG ASN A 29 2.084 -9.927 -1.022 1.00 1.00 C ATOM 472 OD1 ASN A 29 1.106 -9.257 -1.289 1.00 1.00 O ATOM 473 ND2 ASN A 29 2.030 -11.224 -1.127 1.00 1.00 N ATOM 0 H ASN A 29 5.193 -7.592 -0.070 1.00 1.00 H new ATOM 0 HA ASN A 29 2.477 -7.324 -0.590 1.00 1.00 H new ATOM 0 HB2 ASN A 29 4.065 -9.157 -1.402 1.00 1.00 H new ATOM 0 HB3 ASN A 29 3.891 -9.934 0.159 1.00 1.00 H new ATOM 0 HD21 ASN A 29 1.168 -11.675 -1.433 1.00 1.00 H new ATOM 0 HD22 ASN A 29 2.850 -11.788 -0.903 1.00 1.00 H new ATOM 480 N GLY A 30 3.146 -8.172 2.460 1.00 1.00 N ATOM 481 CA GLY A 30 2.553 -8.389 3.799 1.00 1.00 C ATOM 482 C GLY A 30 1.512 -7.307 4.120 1.00 1.00 C ATOM 483 O GLY A 30 0.330 -7.605 4.278 1.00 1.00 O ATOM 0 H GLY A 30 4.158 -8.044 2.447 1.00 1.00 H new ATOM 0 HA2 GLY A 30 2.085 -9.373 3.839 1.00 1.00 H new ATOM 0 HA3 GLY A 30 3.338 -8.379 4.555 1.00 1.00 H new ATOM 487 N PHE A 31 1.933 -6.058 4.204 1.00 1.00 N ATOM 488 CA PHE A 31 0.908 -5.040 4.525 1.00 1.00 C ATOM 489 C PHE A 31 -0.300 -5.174 3.610 1.00 1.00 C ATOM 490 O PHE A 31 -1.426 -5.391 4.049 1.00 1.00 O ATOM 491 CB PHE A 31 1.425 -3.574 4.403 1.00 1.00 C ATOM 492 CG PHE A 31 2.644 -3.351 3.530 1.00 1.00 C ATOM 493 CD1 PHE A 31 2.506 -3.218 2.160 1.00 1.00 C ATOM 494 CD2 PHE A 31 3.850 -3.002 4.112 1.00 1.00 C ATOM 495 CE1 PHE A 31 3.536 -2.733 1.395 1.00 1.00 C ATOM 496 CE2 PHE A 31 4.879 -2.514 3.342 1.00 1.00 C ATOM 497 CZ PHE A 31 4.722 -2.380 1.979 1.00 1.00 C ATOM 0 H PHE A 31 2.888 -5.726 4.071 1.00 1.00 H new ATOM 0 HA PHE A 31 0.641 -5.230 5.565 1.00 1.00 H new ATOM 0 HB2 PHE A 31 0.613 -2.958 4.017 1.00 1.00 H new ATOM 0 HB3 PHE A 31 1.653 -3.209 5.405 1.00 1.00 H new ATOM 0 HD1 PHE A 31 1.577 -3.499 1.687 1.00 1.00 H new ATOM 0 HD2 PHE A 31 3.984 -3.114 5.178 1.00 1.00 H new ATOM 0 HE1 PHE A 31 3.410 -2.629 0.327 1.00 1.00 H new ATOM 0 HE2 PHE A 31 5.813 -2.235 3.806 1.00 1.00 H new ATOM 0 HZ PHE A 31 5.532 -1.998 1.375 1.00 1.00 H new ATOM 507 N ILE A 32 -0.064 -5.080 2.366 1.00 1.00 N ATOM 508 CA ILE A 32 -1.183 -5.190 1.445 1.00 1.00 C ATOM 509 C ILE A 32 -1.834 -6.536 1.527 1.00 1.00 C ATOM 510 O ILE A 32 -2.996 -6.656 1.211 1.00 1.00 O ATOM 511 CB ILE A 32 -0.700 -4.940 0.039 1.00 1.00 C ATOM 512 CG1 ILE A 32 0.528 -5.742 -0.236 1.00 1.00 C ATOM 513 CG2 ILE A 32 -0.383 -3.438 -0.096 1.00 1.00 C ATOM 514 CD1 ILE A 32 0.938 -5.532 -1.692 1.00 1.00 C ATOM 0 H ILE A 32 0.852 -4.932 1.943 1.00 1.00 H new ATOM 0 HA ILE A 32 -1.927 -4.444 1.722 1.00 1.00 H new ATOM 0 HB ILE A 32 -1.467 -5.234 -0.677 1.00 1.00 H new ATOM 0 HG12 ILE A 32 1.335 -5.437 0.431 1.00 1.00 H new ATOM 0 HG13 ILE A 32 0.339 -6.799 -0.046 1.00 1.00 H new ATOM 0 HG21 ILE A 32 -0.031 -3.230 -1.106 1.00 1.00 H new ATOM 0 HG22 ILE A 32 -1.284 -2.857 0.101 1.00 1.00 H new ATOM 0 HG23 ILE A 32 0.390 -3.163 0.622 1.00 1.00 H new ATOM 0 HD11 ILE A 32 1.835 -6.114 -1.905 1.00 1.00 H new ATOM 0 HD12 ILE A 32 0.130 -5.857 -2.348 1.00 1.00 H new ATOM 0 HD13 ILE A 32 1.142 -4.475 -1.864 1.00 1.00 H new ATOM 526 N GLN A 33 -1.112 -7.551 1.956 1.00 1.00 N ATOM 527 CA GLN A 33 -1.794 -8.845 2.026 1.00 1.00 C ATOM 528 C GLN A 33 -3.052 -8.618 2.807 1.00 1.00 C ATOM 529 O GLN A 33 -4.049 -9.289 2.628 1.00 1.00 O ATOM 530 CB GLN A 33 -0.937 -9.912 2.739 1.00 1.00 C ATOM 531 CG GLN A 33 -1.740 -11.215 2.810 1.00 1.00 C ATOM 532 CD GLN A 33 -0.816 -12.363 3.228 1.00 1.00 C ATOM 533 OE1 GLN A 33 0.297 -12.087 3.850 1.00 1.00 O flip ATOM 534 NE2 GLN A 33 -1.099 -13.521 2.990 1.00 1.00 N flip ATOM 0 H GLN A 33 -0.133 -7.527 2.242 1.00 1.00 H new ATOM 0 HA GLN A 33 -1.989 -9.215 1.019 1.00 1.00 H new ATOM 0 HB2 GLN A 33 -0.004 -10.071 2.198 1.00 1.00 H new ATOM 0 HB3 GLN A 33 -0.671 -9.576 3.741 1.00 1.00 H new ATOM 0 HG2 GLN A 33 -2.557 -11.113 3.525 1.00 1.00 H new ATOM 0 HG3 GLN A 33 -2.190 -11.431 1.841 1.00 1.00 H new ATOM 0 HE21 GLN A 33 -1.968 -13.744 2.504 1.00 1.00 H new ATOM 0 HE22 GLN A 33 -0.468 -14.269 3.276 1.00 1.00 H new ATOM 543 N SER A 34 -2.968 -7.643 3.681 1.00 1.00 N ATOM 544 CA SER A 34 -4.146 -7.304 4.498 1.00 1.00 C ATOM 545 C SER A 34 -5.090 -6.405 3.683 1.00 1.00 C ATOM 546 O SER A 34 -6.283 -6.429 3.880 1.00 1.00 O ATOM 547 CB SER A 34 -3.689 -6.554 5.756 1.00 1.00 C ATOM 548 OG SER A 34 -4.650 -6.912 6.738 1.00 1.00 O ATOM 0 H SER A 34 -2.136 -7.079 3.854 1.00 1.00 H new ATOM 0 HA SER A 34 -4.669 -8.216 4.784 1.00 1.00 H new ATOM 0 HB2 SER A 34 -2.684 -6.851 6.055 1.00 1.00 H new ATOM 0 HB3 SER A 34 -3.668 -5.477 5.593 1.00 1.00 H new ATOM 0 HG SER A 34 -4.431 -6.472 7.586 1.00 1.00 H new ATOM 554 N LEU A 35 -4.531 -5.597 2.792 1.00 1.00 N ATOM 555 CA LEU A 35 -5.396 -4.722 1.969 1.00 1.00 C ATOM 556 C LEU A 35 -6.426 -5.569 1.230 1.00 1.00 C ATOM 557 O LEU A 35 -7.615 -5.341 1.333 1.00 1.00 O ATOM 558 CB LEU A 35 -4.488 -3.976 0.941 1.00 1.00 C ATOM 559 CG LEU A 35 -5.349 -3.210 -0.094 1.00 1.00 C ATOM 560 CD1 LEU A 35 -4.601 -1.952 -0.615 1.00 1.00 C ATOM 561 CD2 LEU A 35 -5.659 -4.080 -1.341 1.00 1.00 C ATOM 0 H LEU A 35 -3.530 -5.519 2.615 1.00 1.00 H new ATOM 0 HA LEU A 35 -5.922 -4.005 2.599 1.00 1.00 H new ATOM 0 HB2 LEU A 35 -3.834 -3.279 1.465 1.00 1.00 H new ATOM 0 HB3 LEU A 35 -3.846 -4.692 0.429 1.00 1.00 H new ATOM 0 HG LEU A 35 -6.270 -2.940 0.423 1.00 1.00 H new ATOM 0 HD11 LEU A 35 -5.226 -1.431 -1.340 1.00 1.00 H new ATOM 0 HD12 LEU A 35 -4.383 -1.286 0.220 1.00 1.00 H new ATOM 0 HD13 LEU A 35 -3.668 -2.254 -1.091 1.00 1.00 H new ATOM 0 HD21 LEU A 35 -6.265 -3.507 -2.043 1.00 1.00 H new ATOM 0 HD22 LEU A 35 -4.726 -4.372 -1.822 1.00 1.00 H new ATOM 0 HD23 LEU A 35 -6.205 -4.973 -1.035 1.00 1.00 H new ATOM 573 N LYS A 36 -5.949 -6.542 0.496 1.00 1.00 N ATOM 574 CA LYS A 36 -6.884 -7.417 -0.262 1.00 1.00 C ATOM 575 C LYS A 36 -7.700 -8.310 0.669 1.00 1.00 C ATOM 576 O LYS A 36 -8.912 -8.351 0.578 1.00 1.00 O ATOM 577 CB LYS A 36 -6.077 -8.310 -1.236 1.00 1.00 C ATOM 578 CG LYS A 36 -4.698 -8.666 -0.645 1.00 1.00 C ATOM 579 CD LYS A 36 -3.622 -7.793 -1.313 1.00 1.00 C ATOM 580 CE LYS A 36 -3.331 -8.336 -2.720 1.00 1.00 C ATOM 581 NZ LYS A 36 -3.180 -7.216 -3.693 1.00 1.00 N ATOM 0 H LYS A 36 -4.959 -6.765 0.391 1.00 1.00 H new ATOM 0 HA LYS A 36 -7.573 -6.775 -0.811 1.00 1.00 H new ATOM 0 HB2 LYS A 36 -6.634 -9.223 -1.444 1.00 1.00 H new ATOM 0 HB3 LYS A 36 -5.947 -7.792 -2.186 1.00 1.00 H new ATOM 0 HG2 LYS A 36 -4.698 -8.504 0.433 1.00 1.00 H new ATOM 0 HG3 LYS A 36 -4.480 -9.721 -0.808 1.00 1.00 H new ATOM 0 HD2 LYS A 36 -3.961 -6.759 -1.373 1.00 1.00 H new ATOM 0 HD3 LYS A 36 -2.711 -7.796 -0.714 1.00 1.00 H new ATOM 0 HE2 LYS A 36 -2.421 -8.936 -2.703 1.00 1.00 H new ATOM 0 HE3 LYS A 36 -4.141 -8.994 -3.037 1.00 1.00 H new ATOM 0 HZ1 LYS A 36 -2.984 -7.602 -4.639 1.00 1.00 H new ATOM 0 HZ2 LYS A 36 -4.058 -6.660 -3.721 1.00 1.00 H new ATOM 0 HZ3 LYS A 36 -2.392 -6.604 -3.398 1.00 1.00 H new ATOM 595 N ASP A 37 -7.036 -9.009 1.546 1.00 1.00 N ATOM 596 CA ASP A 37 -7.787 -9.895 2.475 1.00 1.00 C ATOM 597 C ASP A 37 -8.765 -9.087 3.320 1.00 1.00 C ATOM 598 O ASP A 37 -9.880 -9.504 3.560 1.00 1.00 O ATOM 599 CB ASP A 37 -6.785 -10.581 3.410 1.00 1.00 C ATOM 600 CG ASP A 37 -7.512 -11.658 4.215 1.00 1.00 C ATOM 601 OD1 ASP A 37 -8.368 -11.267 4.993 1.00 1.00 O ATOM 602 OD2 ASP A 37 -7.173 -12.812 4.007 1.00 1.00 O ATOM 0 H ASP A 37 -6.022 -9.006 1.659 1.00 1.00 H new ATOM 0 HA ASP A 37 -8.345 -10.627 1.892 1.00 1.00 H new ATOM 0 HB2 ASP A 37 -5.975 -11.026 2.832 1.00 1.00 H new ATOM 0 HB3 ASP A 37 -6.334 -9.850 4.081 1.00 1.00 H new ATOM 607 N ASP A 38 -8.319 -7.945 3.748 1.00 1.00 N ATOM 608 CA ASP A 38 -9.182 -7.070 4.582 1.00 1.00 C ATOM 609 C ASP A 38 -8.991 -5.596 4.172 1.00 1.00 C ATOM 610 O ASP A 38 -8.202 -4.890 4.767 1.00 1.00 O ATOM 611 CB ASP A 38 -8.743 -7.233 6.049 1.00 1.00 C ATOM 612 CG ASP A 38 -9.681 -8.221 6.748 1.00 1.00 C ATOM 613 OD1 ASP A 38 -9.986 -9.221 6.116 1.00 1.00 O ATOM 614 OD2 ASP A 38 -10.039 -7.919 7.876 1.00 1.00 O ATOM 0 H ASP A 38 -7.388 -7.577 3.555 1.00 1.00 H new ATOM 0 HA ASP A 38 -10.228 -7.346 4.450 1.00 1.00 H new ATOM 0 HB2 ASP A 38 -7.715 -7.593 6.096 1.00 1.00 H new ATOM 0 HB3 ASP A 38 -8.766 -6.269 6.557 1.00 1.00 H new ATOM 619 N PRO A 39 -9.697 -5.169 3.131 1.00 1.00 N ATOM 620 CA PRO A 39 -9.596 -3.784 2.647 1.00 1.00 C ATOM 621 C PRO A 39 -10.219 -2.777 3.632 1.00 1.00 C ATOM 622 O PRO A 39 -10.903 -1.854 3.241 1.00 1.00 O ATOM 623 CB PRO A 39 -10.374 -3.785 1.304 1.00 1.00 C ATOM 624 CG PRO A 39 -10.958 -5.213 1.105 1.00 1.00 C ATOM 625 CD PRO A 39 -10.594 -6.036 2.347 1.00 1.00 C ATOM 0 HA PRO A 39 -8.556 -3.476 2.537 1.00 1.00 H new ATOM 0 HB2 PRO A 39 -11.172 -3.043 1.323 1.00 1.00 H new ATOM 0 HB3 PRO A 39 -9.714 -3.522 0.478 1.00 1.00 H new ATOM 0 HG2 PRO A 39 -12.040 -5.171 0.976 1.00 1.00 H new ATOM 0 HG3 PRO A 39 -10.548 -5.673 0.206 1.00 1.00 H new ATOM 0 HD2 PRO A 39 -11.483 -6.303 2.918 1.00 1.00 H new ATOM 0 HD3 PRO A 39 -10.101 -6.968 2.072 1.00 1.00 H new ATOM 633 N SER A 40 -9.969 -2.975 4.895 1.00 1.00 N ATOM 634 CA SER A 40 -10.532 -2.044 5.900 1.00 1.00 C ATOM 635 C SER A 40 -9.559 -0.900 6.182 1.00 1.00 C ATOM 636 O SER A 40 -9.885 0.256 5.990 1.00 1.00 O ATOM 637 CB SER A 40 -10.769 -2.822 7.200 1.00 1.00 C ATOM 638 OG SER A 40 -9.465 -3.175 7.634 1.00 1.00 O ATOM 0 H SER A 40 -9.403 -3.736 5.269 1.00 1.00 H new ATOM 0 HA SER A 40 -11.463 -1.626 5.518 1.00 1.00 H new ATOM 0 HB2 SER A 40 -11.284 -2.212 7.942 1.00 1.00 H new ATOM 0 HB3 SER A 40 -11.385 -3.705 7.030 1.00 1.00 H new ATOM 0 HG SER A 40 -9.323 -2.845 8.546 1.00 1.00 H new ATOM 644 N GLN A 41 -8.377 -1.254 6.628 1.00 1.00 N ATOM 645 CA GLN A 41 -7.350 -0.217 6.936 1.00 1.00 C ATOM 646 C GLN A 41 -6.222 -0.235 5.900 1.00 1.00 C ATOM 647 O GLN A 41 -5.097 0.138 6.187 1.00 1.00 O ATOM 648 CB GLN A 41 -6.765 -0.535 8.319 1.00 1.00 C ATOM 649 CG GLN A 41 -7.858 -0.373 9.376 1.00 1.00 C ATOM 650 CD GLN A 41 -7.809 -1.554 10.348 1.00 1.00 C ATOM 651 OE1 GLN A 41 -8.509 -2.534 10.186 1.00 1.00 O ATOM 652 NE2 GLN A 41 -6.996 -1.503 11.368 1.00 1.00 N ATOM 0 H GLN A 41 -8.082 -2.217 6.791 1.00 1.00 H new ATOM 0 HA GLN A 41 -7.813 0.770 6.916 1.00 1.00 H new ATOM 0 HB2 GLN A 41 -6.373 -1.552 8.336 1.00 1.00 H new ATOM 0 HB3 GLN A 41 -5.930 0.132 8.536 1.00 1.00 H new ATOM 0 HG2 GLN A 41 -7.719 0.563 9.917 1.00 1.00 H new ATOM 0 HG3 GLN A 41 -8.836 -0.322 8.898 1.00 1.00 H new ATOM 0 HE21 GLN A 41 -6.406 -0.683 11.509 1.00 1.00 H new ATOM 0 HE22 GLN A 41 -6.951 -2.283 12.024 1.00 1.00 H new ATOM 661 N SER A 42 -6.550 -0.667 4.715 1.00 1.00 N ATOM 662 CA SER A 42 -5.527 -0.723 3.637 1.00 1.00 C ATOM 663 C SER A 42 -4.725 0.569 3.556 1.00 1.00 C ATOM 664 O SER A 42 -3.538 0.560 3.294 1.00 1.00 O ATOM 665 CB SER A 42 -6.253 -0.883 2.318 1.00 1.00 C ATOM 666 OG SER A 42 -7.014 0.308 2.212 1.00 1.00 O ATOM 0 H SER A 42 -7.482 -0.983 4.447 1.00 1.00 H new ATOM 0 HA SER A 42 -4.848 -1.549 3.848 1.00 1.00 H new ATOM 0 HB2 SER A 42 -5.556 -0.989 1.487 1.00 1.00 H new ATOM 0 HB3 SER A 42 -6.890 -1.768 2.315 1.00 1.00 H new ATOM 0 HG SER A 42 -7.861 0.116 1.758 1.00 1.00 H new ATOM 672 N ALA A 43 -5.401 1.659 3.762 1.00 1.00 N ATOM 673 CA ALA A 43 -4.719 2.974 3.703 1.00 1.00 C ATOM 674 C ALA A 43 -3.609 3.076 4.744 1.00 1.00 C ATOM 675 O ALA A 43 -2.473 3.406 4.433 1.00 1.00 O ATOM 676 CB ALA A 43 -5.771 4.047 4.002 1.00 1.00 C ATOM 0 H ALA A 43 -6.399 1.696 3.969 1.00 1.00 H new ATOM 0 HA ALA A 43 -4.269 3.103 2.718 1.00 1.00 H new ATOM 0 HB1 ALA A 43 -5.306 5.032 3.968 1.00 1.00 H new ATOM 0 HB2 ALA A 43 -6.566 3.995 3.258 1.00 1.00 H new ATOM 0 HB3 ALA A 43 -6.191 3.878 4.994 1.00 1.00 H new ATOM 682 N ASN A 44 -3.955 2.788 5.958 1.00 1.00 N ATOM 683 CA ASN A 44 -2.954 2.862 7.042 1.00 1.00 C ATOM 684 C ASN A 44 -1.696 2.052 6.717 1.00 1.00 C ATOM 685 O ASN A 44 -0.592 2.543 6.872 1.00 1.00 O ATOM 686 CB ASN A 44 -3.601 2.311 8.310 1.00 1.00 C ATOM 687 CG ASN A 44 -2.527 2.086 9.375 1.00 1.00 C ATOM 688 OD1 ASN A 44 -1.435 2.611 9.290 1.00 1.00 O ATOM 689 ND2 ASN A 44 -2.796 1.314 10.393 1.00 1.00 N ATOM 0 H ASN A 44 -4.891 2.504 6.247 1.00 1.00 H new ATOM 0 HA ASN A 44 -2.645 3.900 7.169 1.00 1.00 H new ATOM 0 HB2 ASN A 44 -4.354 3.008 8.679 1.00 1.00 H new ATOM 0 HB3 ASN A 44 -4.114 1.374 8.092 1.00 1.00 H new ATOM 0 HD21 ASN A 44 -2.091 1.154 11.112 1.00 1.00 H new ATOM 0 HD22 ASN A 44 -3.712 0.871 10.469 1.00 1.00 H new ATOM 696 N LEU A 45 -1.863 0.829 6.268 1.00 1.00 N ATOM 697 CA LEU A 45 -0.654 0.038 5.955 1.00 1.00 C ATOM 698 C LEU A 45 0.180 0.801 4.961 1.00 1.00 C ATOM 699 O LEU A 45 1.387 0.876 5.074 1.00 1.00 O ATOM 700 CB LEU A 45 -1.033 -1.298 5.305 1.00 1.00 C ATOM 701 CG LEU A 45 -2.489 -1.635 5.533 1.00 1.00 C ATOM 702 CD1 LEU A 45 -2.767 -3.010 4.938 1.00 1.00 C ATOM 703 CD2 LEU A 45 -2.790 -1.683 7.029 1.00 1.00 C ATOM 0 H LEU A 45 -2.758 0.366 6.112 1.00 1.00 H new ATOM 0 HA LEU A 45 -0.111 -0.143 6.882 1.00 1.00 H new ATOM 0 HB2 LEU A 45 -0.833 -1.252 4.234 1.00 1.00 H new ATOM 0 HB3 LEU A 45 -0.407 -2.092 5.712 1.00 1.00 H new ATOM 0 HG LEU A 45 -3.113 -0.875 5.064 1.00 1.00 H new ATOM 0 HD11 LEU A 45 -3.814 -3.269 5.094 1.00 1.00 H new ATOM 0 HD12 LEU A 45 -2.552 -2.994 3.869 1.00 1.00 H new ATOM 0 HD13 LEU A 45 -2.134 -3.752 5.424 1.00 1.00 H new ATOM 0 HD21 LEU A 45 -3.842 -1.927 7.181 1.00 1.00 H new ATOM 0 HD22 LEU A 45 -2.169 -2.445 7.501 1.00 1.00 H new ATOM 0 HD23 LEU A 45 -2.574 -0.712 7.475 1.00 1.00 H new ATOM 715 N LEU A 46 -0.487 1.364 3.992 1.00 1.00 N ATOM 716 CA LEU A 46 0.240 2.128 2.973 1.00 1.00 C ATOM 717 C LEU A 46 1.217 3.073 3.646 1.00 1.00 C ATOM 718 O LEU A 46 2.347 3.173 3.238 1.00 1.00 O ATOM 719 CB LEU A 46 -0.817 2.868 2.065 1.00 1.00 C ATOM 720 CG LEU A 46 -0.773 4.415 2.184 1.00 1.00 C ATOM 721 CD1 LEU A 46 0.345 4.973 1.291 1.00 1.00 C ATOM 722 CD2 LEU A 46 -2.108 4.976 1.688 1.00 1.00 C ATOM 0 H LEU A 46 -1.499 1.322 3.872 1.00 1.00 H new ATOM 0 HA LEU A 46 0.834 1.477 2.331 1.00 1.00 H new ATOM 0 HB2 LEU A 46 -0.648 2.588 1.025 1.00 1.00 H new ATOM 0 HB3 LEU A 46 -1.816 2.521 2.330 1.00 1.00 H new ATOM 0 HG LEU A 46 -0.591 4.697 3.221 1.00 1.00 H new ATOM 0 HD11 LEU A 46 0.372 6.059 1.378 1.00 1.00 H new ATOM 0 HD12 LEU A 46 1.303 4.560 1.606 1.00 1.00 H new ATOM 0 HD13 LEU A 46 0.154 4.697 0.254 1.00 1.00 H new ATOM 0 HD21 LEU A 46 -2.096 6.063 1.764 1.00 1.00 H new ATOM 0 HD22 LEU A 46 -2.261 4.686 0.648 1.00 1.00 H new ATOM 0 HD23 LEU A 46 -2.919 4.578 2.298 1.00 1.00 H new ATOM 734 N ALA A 47 0.785 3.722 4.683 1.00 1.00 N ATOM 735 CA ALA A 47 1.709 4.648 5.372 1.00 1.00 C ATOM 736 C ALA A 47 2.925 3.878 5.875 1.00 1.00 C ATOM 737 O ALA A 47 4.057 4.316 5.734 1.00 1.00 O ATOM 738 CB ALA A 47 0.973 5.268 6.570 1.00 1.00 C ATOM 0 H ALA A 47 -0.153 3.653 5.078 1.00 1.00 H new ATOM 0 HA ALA A 47 2.037 5.427 4.683 1.00 1.00 H new ATOM 0 HB1 ALA A 47 1.640 5.955 7.091 1.00 1.00 H new ATOM 0 HB2 ALA A 47 0.096 5.811 6.217 1.00 1.00 H new ATOM 0 HB3 ALA A 47 0.660 4.478 7.253 1.00 1.00 H new ATOM 744 N GLU A 48 2.665 2.727 6.432 1.00 1.00 N ATOM 745 CA GLU A 48 3.775 1.896 6.960 1.00 1.00 C ATOM 746 C GLU A 48 4.750 1.493 5.855 1.00 1.00 C ATOM 747 O GLU A 48 5.926 1.324 6.104 1.00 1.00 O ATOM 748 CB GLU A 48 3.171 0.620 7.573 1.00 1.00 C ATOM 749 CG GLU A 48 3.867 0.314 8.903 1.00 1.00 C ATOM 750 CD GLU A 48 3.258 1.185 10.005 1.00 1.00 C ATOM 751 OE1 GLU A 48 3.294 2.392 9.825 1.00 1.00 O ATOM 752 OE2 GLU A 48 2.791 0.595 10.965 1.00 1.00 O ATOM 0 H GLU A 48 1.732 2.329 6.543 1.00 1.00 H new ATOM 0 HA GLU A 48 4.323 2.477 7.702 1.00 1.00 H new ATOM 0 HB2 GLU A 48 2.101 0.752 7.732 1.00 1.00 H new ATOM 0 HB3 GLU A 48 3.291 -0.218 6.886 1.00 1.00 H new ATOM 0 HG2 GLU A 48 3.752 -0.741 9.152 1.00 1.00 H new ATOM 0 HG3 GLU A 48 4.936 0.508 8.820 1.00 1.00 H new ATOM 759 N ALA A 49 4.252 1.344 4.654 1.00 1.00 N ATOM 760 CA ALA A 49 5.165 0.952 3.545 1.00 1.00 C ATOM 761 C ALA A 49 6.091 2.081 3.170 1.00 1.00 C ATOM 762 O ALA A 49 7.290 1.976 3.335 1.00 1.00 O ATOM 763 CB ALA A 49 4.348 0.602 2.304 1.00 1.00 C ATOM 0 H ALA A 49 3.273 1.474 4.399 1.00 1.00 H new ATOM 0 HA ALA A 49 5.748 0.098 3.891 1.00 1.00 H new ATOM 0 HB1 ALA A 49 5.020 0.316 1.495 1.00 1.00 H new ATOM 0 HB2 ALA A 49 3.679 -0.228 2.531 1.00 1.00 H new ATOM 0 HB3 ALA A 49 3.761 1.468 1.999 1.00 1.00 H new ATOM 769 N LYS A 50 5.517 3.145 2.648 1.00 1.00 N ATOM 770 CA LYS A 50 6.358 4.302 2.250 1.00 1.00 C ATOM 771 C LYS A 50 7.417 4.533 3.311 1.00 1.00 C ATOM 772 O LYS A 50 8.499 5.012 3.024 1.00 1.00 O ATOM 773 CB LYS A 50 5.484 5.581 2.101 1.00 1.00 C ATOM 774 CG LYS A 50 4.140 5.258 1.397 1.00 1.00 C ATOM 775 CD LYS A 50 4.372 4.882 -0.081 1.00 1.00 C ATOM 776 CE LYS A 50 3.722 3.512 -0.390 1.00 1.00 C ATOM 777 NZ LYS A 50 3.610 3.319 -1.863 1.00 1.00 N ATOM 0 H LYS A 50 4.516 3.253 2.486 1.00 1.00 H new ATOM 0 HA LYS A 50 6.831 4.088 1.291 1.00 1.00 H new ATOM 0 HB2 LYS A 50 5.290 6.009 3.084 1.00 1.00 H new ATOM 0 HB3 LYS A 50 6.027 6.332 1.528 1.00 1.00 H new ATOM 0 HG2 LYS A 50 3.643 4.436 1.912 1.00 1.00 H new ATOM 0 HG3 LYS A 50 3.476 6.120 1.458 1.00 1.00 H new ATOM 0 HD2 LYS A 50 3.949 5.649 -0.730 1.00 1.00 H new ATOM 0 HD3 LYS A 50 5.441 4.842 -0.291 1.00 1.00 H new ATOM 0 HE2 LYS A 50 4.319 2.711 0.045 1.00 1.00 H new ATOM 0 HE3 LYS A 50 2.734 3.458 0.068 1.00 1.00 H new ATOM 0 HZ1 LYS A 50 2.738 2.795 -2.079 1.00 1.00 H new ATOM 0 HZ2 LYS A 50 3.582 4.246 -2.333 1.00 1.00 H new ATOM 0 HZ3 LYS A 50 4.431 2.781 -2.206 1.00 1.00 H new ATOM 791 N LYS A 51 7.087 4.186 4.529 1.00 1.00 N ATOM 792 CA LYS A 51 8.072 4.365 5.616 1.00 1.00 C ATOM 793 C LYS A 51 9.168 3.312 5.476 1.00 1.00 C ATOM 794 O LYS A 51 10.345 3.620 5.536 1.00 1.00 O ATOM 795 CB LYS A 51 7.363 4.173 6.965 1.00 1.00 C ATOM 796 CG LYS A 51 7.935 5.170 7.974 1.00 1.00 C ATOM 797 CD LYS A 51 7.333 4.893 9.356 1.00 1.00 C ATOM 798 CE LYS A 51 5.816 5.101 9.307 1.00 1.00 C ATOM 799 NZ LYS A 51 5.307 5.500 10.647 1.00 1.00 N ATOM 0 H LYS A 51 6.188 3.792 4.807 1.00 1.00 H new ATOM 0 HA LYS A 51 8.509 5.362 5.562 1.00 1.00 H new ATOM 0 HB2 LYS A 51 6.290 4.326 6.851 1.00 1.00 H new ATOM 0 HB3 LYS A 51 7.504 3.153 7.322 1.00 1.00 H new ATOM 0 HG2 LYS A 51 9.021 5.083 8.013 1.00 1.00 H new ATOM 0 HG3 LYS A 51 7.708 6.190 7.664 1.00 1.00 H new ATOM 0 HD2 LYS A 51 7.560 3.873 9.665 1.00 1.00 H new ATOM 0 HD3 LYS A 51 7.778 5.557 10.097 1.00 1.00 H new ATOM 0 HE2 LYS A 51 5.571 5.869 8.574 1.00 1.00 H new ATOM 0 HE3 LYS A 51 5.326 4.183 8.983 1.00 1.00 H new ATOM 0 HZ1 LYS A 51 4.277 5.638 10.600 1.00 1.00 H new ATOM 0 HZ2 LYS A 51 5.525 4.754 11.338 1.00 1.00 H new ATOM 0 HZ3 LYS A 51 5.762 6.388 10.941 1.00 1.00 H new ATOM 813 N LEU A 52 8.757 2.078 5.282 1.00 1.00 N ATOM 814 CA LEU A 52 9.756 0.995 5.128 1.00 1.00 C ATOM 815 C LEU A 52 10.587 1.251 3.867 1.00 1.00 C ATOM 816 O LEU A 52 11.704 0.786 3.751 1.00 1.00 O ATOM 817 CB LEU A 52 8.992 -0.388 5.059 1.00 1.00 C ATOM 818 CG LEU A 52 9.424 -1.250 3.823 1.00 1.00 C ATOM 819 CD1 LEU A 52 9.038 -2.722 4.044 1.00 1.00 C ATOM 820 CD2 LEU A 52 8.712 -0.760 2.536 1.00 1.00 C ATOM 0 H LEU A 52 7.781 1.786 5.226 1.00 1.00 H new ATOM 0 HA LEU A 52 10.440 0.969 5.976 1.00 1.00 H new ATOM 0 HB2 LEU A 52 9.181 -0.950 5.974 1.00 1.00 H new ATOM 0 HB3 LEU A 52 7.918 -0.205 5.013 1.00 1.00 H new ATOM 0 HG LEU A 52 10.504 -1.150 3.711 1.00 1.00 H new ATOM 0 HD11 LEU A 52 9.343 -3.312 3.179 1.00 1.00 H new ATOM 0 HD12 LEU A 52 9.539 -3.100 4.936 1.00 1.00 H new ATOM 0 HD13 LEU A 52 7.959 -2.800 4.174 1.00 1.00 H new ATOM 0 HD21 LEU A 52 9.026 -1.372 1.691 1.00 1.00 H new ATOM 0 HD22 LEU A 52 7.633 -0.844 2.663 1.00 1.00 H new ATOM 0 HD23 LEU A 52 8.976 0.281 2.348 1.00 1.00 H new ATOM 832 N ASN A 53 10.032 2.005 2.953 1.00 1.00 N ATOM 833 CA ASN A 53 10.771 2.299 1.706 1.00 1.00 C ATOM 834 C ASN A 53 11.723 3.467 1.908 1.00 1.00 C ATOM 835 O ASN A 53 12.920 3.308 1.818 1.00 1.00 O ATOM 836 CB ASN A 53 9.755 2.676 0.627 1.00 1.00 C ATOM 837 CG ASN A 53 10.457 2.734 -0.734 1.00 1.00 C ATOM 838 OD1 ASN A 53 11.219 1.856 -1.087 1.00 1.00 O ATOM 839 ND2 ASN A 53 10.236 3.750 -1.526 1.00 1.00 N ATOM 0 H ASN A 53 9.105 2.424 3.022 1.00 1.00 H new ATOM 0 HA ASN A 53 11.349 1.422 1.415 1.00 1.00 H new ATOM 0 HB2 ASN A 53 8.947 1.945 0.601 1.00 1.00 H new ATOM 0 HB3 ASN A 53 9.304 3.641 0.858 1.00 1.00 H new ATOM 0 HD21 ASN A 53 10.702 3.801 -2.432 1.00 1.00 H new ATOM 0 HD22 ASN A 53 9.598 4.492 -1.238 1.00 1.00 H new ATOM 846 N ASP A 54 11.163 4.618 2.191 1.00 1.00 N ATOM 847 CA ASP A 54 12.013 5.820 2.403 1.00 1.00 C ATOM 848 C ASP A 54 13.271 5.474 3.186 1.00 1.00 C ATOM 849 O ASP A 54 14.326 6.019 2.937 1.00 1.00 O ATOM 850 CB ASP A 54 11.204 6.848 3.207 1.00 1.00 C ATOM 851 CG ASP A 54 10.260 7.599 2.267 1.00 1.00 C ATOM 852 OD1 ASP A 54 10.124 7.131 1.148 1.00 1.00 O ATOM 853 OD2 ASP A 54 9.727 8.598 2.719 1.00 1.00 O ATOM 0 H ASP A 54 10.159 4.772 2.283 1.00 1.00 H new ATOM 0 HA ASP A 54 12.308 6.217 1.432 1.00 1.00 H new ATOM 0 HB2 ASP A 54 10.634 6.347 3.989 1.00 1.00 H new ATOM 0 HB3 ASP A 54 11.876 7.549 3.702 1.00 1.00 H new ATOM 858 N ALA A 55 13.141 4.570 4.117 1.00 1.00 N ATOM 859 CA ALA A 55 14.328 4.186 4.917 1.00 1.00 C ATOM 860 C ALA A 55 15.280 3.314 4.105 1.00 1.00 C ATOM 861 O ALA A 55 16.449 3.620 3.978 1.00 1.00 O ATOM 862 CB ALA A 55 13.854 3.388 6.141 1.00 1.00 C ATOM 0 H ALA A 55 12.274 4.088 4.354 1.00 1.00 H new ATOM 0 HA ALA A 55 14.856 5.091 5.217 1.00 1.00 H new ATOM 0 HB1 ALA A 55 14.716 3.097 6.742 1.00 1.00 H new ATOM 0 HB2 ALA A 55 13.185 4.005 6.741 1.00 1.00 H new ATOM 0 HB3 ALA A 55 13.324 2.495 5.810 1.00 1.00 H new ATOM 868 N GLN A 56 14.760 2.247 3.559 1.00 1.00 N ATOM 869 CA GLN A 56 15.622 1.340 2.756 1.00 1.00 C ATOM 870 C GLN A 56 15.556 1.661 1.259 1.00 1.00 C ATOM 871 O GLN A 56 15.916 0.843 0.437 1.00 1.00 O ATOM 872 CB GLN A 56 15.121 -0.102 2.972 1.00 1.00 C ATOM 873 CG GLN A 56 15.998 -0.797 4.018 1.00 1.00 C ATOM 874 CD GLN A 56 17.276 -1.309 3.350 1.00 1.00 C ATOM 875 OE1 GLN A 56 17.556 -0.924 2.132 1.00 1.00 O flip ATOM 876 NE2 GLN A 56 18.033 -2.062 3.929 1.00 1.00 N flip ATOM 0 H GLN A 56 13.782 1.968 3.635 1.00 1.00 H new ATOM 0 HA GLN A 56 16.655 1.466 3.079 1.00 1.00 H new ATOM 0 HB2 GLN A 56 14.082 -0.092 3.302 1.00 1.00 H new ATOM 0 HB3 GLN A 56 15.151 -0.653 2.032 1.00 1.00 H new ATOM 0 HG2 GLN A 56 16.247 -0.102 4.820 1.00 1.00 H new ATOM 0 HG3 GLN A 56 15.455 -1.626 4.472 1.00 1.00 H new ATOM 0 HE21 GLN A 56 17.821 -2.367 4.879 1.00 1.00 H new ATOM 0 HE22 GLN A 56 18.880 -2.390 3.465 1.00 1.00 H new ATOM 885 N ALA A 57 15.116 2.846 0.915 1.00 1.00 N ATOM 886 CA ALA A 57 15.045 3.165 -0.531 1.00 1.00 C ATOM 887 C ALA A 57 16.427 3.511 -1.126 1.00 1.00 C ATOM 888 O ALA A 57 16.822 2.928 -2.116 1.00 1.00 O ATOM 889 CB ALA A 57 14.058 4.321 -0.777 1.00 1.00 C ATOM 0 H ALA A 57 14.813 3.581 1.554 1.00 1.00 H new ATOM 0 HA ALA A 57 14.689 2.269 -1.039 1.00 1.00 H new ATOM 0 HB1 ALA A 57 14.017 4.544 -1.843 1.00 1.00 H new ATOM 0 HB2 ALA A 57 13.066 4.033 -0.428 1.00 1.00 H new ATOM 0 HB3 ALA A 57 14.391 5.206 -0.234 1.00 1.00 H new ATOM 895 N PRO A 58 17.151 4.451 -0.523 1.00 1.00 N ATOM 896 CA PRO A 58 18.473 4.822 -1.042 1.00 1.00 C ATOM 897 C PRO A 58 19.451 3.650 -0.969 1.00 1.00 C ATOM 898 O PRO A 58 19.158 2.626 -0.386 1.00 1.00 O ATOM 899 CB PRO A 58 18.963 5.952 -0.118 1.00 1.00 C ATOM 900 CG PRO A 58 17.847 6.217 0.933 1.00 1.00 C ATOM 901 CD PRO A 58 16.719 5.204 0.674 1.00 1.00 C ATOM 0 HA PRO A 58 18.413 5.121 -2.089 1.00 1.00 H new ATOM 0 HB2 PRO A 58 19.893 5.668 0.374 1.00 1.00 H new ATOM 0 HB3 PRO A 58 19.170 6.855 -0.693 1.00 1.00 H new ATOM 0 HG2 PRO A 58 18.238 6.105 1.944 1.00 1.00 H new ATOM 0 HG3 PRO A 58 17.473 7.237 0.847 1.00 1.00 H new ATOM 0 HD2 PRO A 58 16.579 4.542 1.528 1.00 1.00 H new ATOM 0 HD3 PRO A 58 15.768 5.707 0.502 1.00 1.00 H new ATOM 909 N LYS A 59 20.601 3.827 -1.565 1.00 1.00 N ATOM 910 CA LYS A 59 21.611 2.739 -1.542 1.00 1.00 C ATOM 911 C LYS A 59 22.406 2.777 -0.244 1.00 1.00 C ATOM 912 O LYS A 59 23.617 2.674 -0.252 1.00 1.00 O ATOM 913 CB LYS A 59 22.576 2.950 -2.718 1.00 1.00 C ATOM 914 CG LYS A 59 22.978 4.424 -2.776 1.00 1.00 C ATOM 915 CD LYS A 59 22.211 5.109 -3.911 1.00 1.00 C ATOM 916 CE LYS A 59 22.538 6.604 -3.913 1.00 1.00 C ATOM 917 NZ LYS A 59 23.874 6.845 -4.531 1.00 1.00 N ATOM 0 H LYS A 59 20.879 4.673 -2.062 1.00 1.00 H new ATOM 0 HA LYS A 59 21.105 1.776 -1.619 1.00 1.00 H new ATOM 0 HB2 LYS A 59 23.460 2.324 -2.596 1.00 1.00 H new ATOM 0 HB3 LYS A 59 22.101 2.653 -3.653 1.00 1.00 H new ATOM 0 HG2 LYS A 59 22.758 4.911 -1.826 1.00 1.00 H new ATOM 0 HG3 LYS A 59 24.052 4.515 -2.940 1.00 1.00 H new ATOM 0 HD2 LYS A 59 22.482 4.665 -4.869 1.00 1.00 H new ATOM 0 HD3 LYS A 59 21.139 4.960 -3.783 1.00 1.00 H new ATOM 0 HE2 LYS A 59 21.772 7.149 -4.464 1.00 1.00 H new ATOM 0 HE3 LYS A 59 22.529 6.986 -2.892 1.00 1.00 H new ATOM 0 HZ1 LYS A 59 24.081 7.864 -4.525 1.00 1.00 H new ATOM 0 HZ2 LYS A 59 24.604 6.340 -3.988 1.00 1.00 H new ATOM 0 HZ3 LYS A 59 23.870 6.499 -5.512 1.00 1.00 H new ATOM 931 N ALA A 60 21.702 2.926 0.850 1.00 1.00 N ATOM 932 CA ALA A 60 22.385 2.976 2.170 1.00 1.00 C ATOM 933 C ALA A 60 22.160 1.686 2.947 1.00 1.00 C ATOM 934 O ALA A 60 21.569 0.795 2.357 1.00 1.00 O ATOM 935 CB ALA A 60 21.791 4.141 2.970 1.00 1.00 C ATOM 936 OXT ALA A 60 22.590 1.660 4.088 1.00 1.00 O ATOM 0 H ALA A 60 20.686 3.015 0.882 1.00 1.00 H new ATOM 0 HA ALA A 60 23.456 3.106 2.014 1.00 1.00 H new ATOM 0 HB1 ALA A 60 22.277 4.198 3.944 1.00 1.00 H new ATOM 0 HB2 ALA A 60 21.952 5.073 2.429 1.00 1.00 H new ATOM 0 HB3 ALA A 60 20.722 3.981 3.107 1.00 1.00 H new TER 942 ALA A 60 END