USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 445 hydrogens (0 hets) HEADER PROTEINASE INHIBITOR(TRYPSIN) 20-MAY-94 1ATB TITLE HIGH-RESOLUTION STRUCTURE OF ASCARIS TRYPSIN INHIBITOR IN TITLE 2 SOLUTION: DIRECT EVIDENCE FOR A PH INDUCED CONFORMATIONAL TITLE 3 TRANSITION IN THE REACTIVE SITE COMPND MOL_ID: 1; COMPND 2 MOLECULE: ASCARIS TRYPSIN INHIBITOR; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ASCARIS SUUM; SOURCE 3 ORGANISM_COMMON: PIG ROUNDWORM; SOURCE 4 ORGANISM_TAXID: 6253 KEYWDS PROTEINASE INHIBITOR(TRYPSIN) EXPDTA SOLUTION NMR AUTHOR G.M.CLORE,B.L.GRASBERGER,A.M.GRONENBORN REVDAT 2 24-FEB-09 1ATB 1 VERSN REVDAT 1 31-AUG-94 1ATB 0 JRNL AUTH B.L.GRASBERGER,G.M.CLORE,A.M.GRONENBORN JRNL TITL HIGH-RESOLUTION STRUCTURE OF ASCARIS TRYPSIN JRNL TITL 2 INHIBITOR IN SOLUTION: DIRECT EVIDENCE FOR A JRNL TITL 3 PH-INDUCED CONFORMATIONAL TRANSITION IN THE JRNL TITL 4 REACTIVE SITE. JRNL REF STRUCTURE V. 2 669 1994 JRNL REFN ISSN 0969-2126 JRNL PMID 7922043 JRNL DOI 10.1016/S0969-2126(00)00067-8 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH A.M.GRONENBORN,M.NILGES,R.J.PEANASKY,G.M.CLORE REMARK 1 TITL SEQUENTIAL RESONANCE ASSIGNMENT AND SECONDARY REMARK 1 TITL 2 STRUCTURE DETERMINATION OF THE ASCARIS TRYPSIN REMARK 1 TITL 3 INHIBITOR, A MEMBER OF A NOVEL CLASS OF PROTEINASE REMARK 1 TITL 4 INHIBITORS REMARK 1 REF BIOCHEMISTRY V. 29 183 1990 REMARK 1 REFN ISSN 0006-2960 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NULL REMARK 3 AUTHORS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REMARK 3 THE 3D STRUCTURE OF THE PH 2.4 FORM OF THE ASCARIS TRYPSIN REMARK 3 INHIBITOR IN SOLUTION BY NMR IS BASED ON 1083 EXPERIMENTAL REMARK 3 RESTRAINTS COMPRISING: 49 SHORT RANGE (1 < |I-J| <=5) AND REMARK 3 216 LONG RANGE (|I-J|>5) INTERRESIDUE INTERPROTON REMARK 3 DISTANCE RESTRAINTS, 323 INTRARESIDUE INTERPROTON DISTANCE REMARK 3 RESTRAINTS, 46 DISTANCE RESTRAINTS FOR 3 HYDROGEN BONDS, REMARK 3 AND 59 PHI, 49 PSI AND 41 CHI1 TORSION ANGLE RESTRAINTS. A REMARK 3 COMPLETE LIST OF EXPERIMENTAL RESTRAINTS HAS BEEN REMARK 3 DEPOSITED WITH THE BROOKHAVEN DATA BANK. REMARK 3 REMARK 3 THE STRUCTURES ARE CALCULATED USING THE HYBRID METRIC REMARK 3 MATRIX DISTANCE GEOMETRY-DYNAMICAL SIMULATED ANNEALING REMARK 3 METHOD DESCRIBED BY: NILGES, M., CLORE, G.M. & REMARK 3 GRONENBORN, A.M. (1988) FEBS LETT 29, 317-324 ALL REMARK 3 STRUCTURAL STATISTICS ARE GIVEN IN REFERENCE 1. REMARK 3 REMARK 3 THIS ENTRY PRESENTS THE RESTRAINED MINIMIZED AVERAGE REMARK 3 STRUCTURE (SA)R. THIS IS OBTAINED BY FIRST AVERAGING THE REMARK 3 COORDINATES OF THE INDIVIDUAL 32 DYNAMICAL SIMULATED REMARK 3 ANNEALING SA STRUCTURES BEST FITTED TO RESIDUES 5 - 60, AND REMARK 3 SUBJECTING THE RESULTING COORDINATES TO RESTRAINED REMARK 3 MINIMIZATION. COLUMNS 61 - 66 IN THIS SET OF COORDINATES REMARK 3 (THE B VALUE FIELD IN X-RAY STRUCTURES) GIVES THE AVERAGE REMARK 3 RMS DIFFERENCE BETWEEN THE INDIVIDUAL SA STRUCTURES AND THE REMARK 3 MEAN STRUCTURE. THE QUANTITIES IN THIS FIELD OF THE REMARK 3 INDIVIDUAL STRUCTURES HAVE NO MEANING. THE INDIVIDUAL REMARK 3 STRUCTURES ARE PRESENTED IN PROTEIN DATA BANK ENTRY 1ATE. REMARK 4 REMARK 4 1ATB COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: 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 TRP A 12 CG TRP A 12 CD2 -0.120 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES 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,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) 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 ATM2 ATM3 REMARK 500 TRP A 12 CG - CD1 - NE1 ANGL. DEV. = -6.6 DEGREES REMARK 500 TRP A 12 NE1 - CE2 - CZ2 ANGL. DEV. = 9.0 DEGREES REMARK 500 TRP A 12 NE1 - CE2 - CD2 ANGL. DEV. = -6.9 DEGREES REMARK 500 ARG A 31 CG - CD - NE ANGL. DEV. = 17.2 DEGREES REMARK 500 LYS A 56 CD - CE - NZ ANGL. DEV. = -29.8 DEGREES 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 PRO A 8 -179.56 -60.32 REMARK 500 ASN A 9 -78.62 57.31 REMARK 500 GLU A 10 102.26 -46.77 REMARK 500 GLU A 19 -146.49 -165.12 REMARK 500 THR A 30 -152.23 -88.52 REMARK 500 ARG A 31 36.90 -73.68 REMARK 500 GLU A 32 69.21 -103.81 REMARK 500 GLU A 39 -172.28 -175.23 REMARK 500 LYS A 56 160.34 -46.61 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1ATE RELATED DB: PDB DBREF 1ATB A 1 62 UNP P19398 ITR1_ASCSU 1 62 SEQRES 1 A 62 GLU ALA GLU LYS CYS THR LYS PRO ASN GLU GLN TRP THR SEQRES 2 A 62 LYS CYS GLY GLY CYS GLU GLY THR CYS ALA GLN LYS ILE SEQRES 3 A 62 VAL PRO CYS THR ARG GLU CYS LYS PRO PRO ARG CYS GLU SEQRES 4 A 62 CYS ILE ALA SER ALA GLY PHE VAL ARG ASP ALA GLN GLY SEQRES 5 A 62 ASN CYS ILE LYS PHE GLU ASP CYS PRO LYS SHEET 1 A 2 GLN A 11 THR A 13 0 SHEET 2 A 2 ARG A 37 GLU A 39 -1 N ARG A 37 O THR A 13 SHEET 1 B 2 PHE A 46 ASP A 49 0 SHEET 2 B 2 ASN A 53 LYS A 56 -1 O ASN A 53 N ASP A 49 SSBOND *** CYS A 5 CYS A 38 1555 1555 2.02 SSBOND *** CYS A 15 CYS A 33 1555 1555 2.02 SSBOND *** CYS A 18 CYS A 29 1555 1555 2.02 SSBOND *** CYS A 22 CYS A 60 1555 1555 2.02 SSBOND *** CYS A 40 CYS A 54 1555 1555 2.02 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLU N :NH3+ -171:sc= -2.56! (180deg=-3.64!) USER MOD Single : A 4 LYS NZ :NH3+ -152:sc= -0.0438 (180deg=-0.326) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0669 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -2.79 K(o=-2.8,f=-3.7!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0729 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.174 USER MOD Single : A 24 GLN : amide:sc= -1.58! K(o=-1.6!,f=-0.0064) USER MOD Single : A 25 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.294) USER MOD Single : A 30 THR OG1 : rot 180:sc= -1.22 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot -42:sc= 0.0203 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 53 ASN : amide:sc= -4.6! K(o=-4.6!,f=-1.4) USER MOD Single : A 56 LYS NZ :NH3+ -111:sc= -0.541 (180deg=-2.39!) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -15.424 6.898 -9.633 1.00 4.45 N ATOM 2 CA GLU A 1 -14.334 7.693 -8.997 1.00 4.04 C ATOM 3 C GLU A 1 -14.159 7.245 -7.542 1.00 3.40 C ATOM 4 O GLU A 1 -15.032 7.440 -6.721 1.00 3.62 O ATOM 5 CB GLU A 1 -14.666 9.184 -9.028 1.00 4.53 C ATOM 6 CG GLU A 1 -14.789 9.641 -10.482 1.00 5.19 C ATOM 7 CD GLU A 1 -16.064 9.053 -11.091 1.00 5.85 C ATOM 8 OE1 GLU A 1 -17.114 9.371 -10.558 1.00 6.28 O ATOM 9 OE2 GLU A 1 -15.915 8.319 -12.053 1.00 6.25 O ATOM 0 H1 GLU A 1 -15.443 7.090 -10.655 1.00 4.45 H new ATOM 0 H2 GLU A 1 -15.253 5.885 -9.474 1.00 4.45 H new ATOM 0 H3 GLU A 1 -16.338 7.164 -9.214 1.00 4.45 H new ATOM 0 HA GLU A 1 -13.411 7.526 -9.553 1.00 4.04 H new ATOM 0 HB2 GLU A 1 -15.598 9.373 -8.495 1.00 4.53 H new ATOM 0 HB3 GLU A 1 -13.887 9.753 -8.520 1.00 4.53 H new ATOM 0 HG2 GLU A 1 -14.817 10.729 -10.532 1.00 5.19 H new ATOM 0 HG3 GLU A 1 -13.918 9.318 -11.052 1.00 5.19 H new ATOM 18 N ALA A 2 -13.033 6.652 -7.257 1.00 2.99 N ATOM 19 CA ALA A 2 -12.784 6.183 -5.863 1.00 2.48 C ATOM 20 C ALA A 2 -12.304 7.346 -4.986 1.00 2.17 C ATOM 21 O ALA A 2 -11.301 7.968 -5.274 1.00 2.13 O ATOM 22 CB ALA A 2 -11.715 5.092 -5.888 1.00 2.40 C ATOM 0 H ALA A 2 -12.280 6.473 -7.921 1.00 2.99 H new ATOM 0 HA ALA A 2 -13.712 5.790 -5.447 1.00 2.48 H new ATOM 0 HB1 ALA A 2 -11.527 4.744 -4.872 1.00 2.40 H new ATOM 0 HB2 ALA A 2 -12.060 4.258 -6.500 1.00 2.40 H new ATOM 0 HB3 ALA A 2 -10.794 5.495 -6.310 1.00 2.40 H new ATOM 28 N GLU A 3 -13.035 7.614 -3.936 1.00 2.44 N ATOM 29 CA GLU A 3 -12.630 8.729 -3.026 1.00 2.42 C ATOM 30 C GLU A 3 -11.125 8.652 -2.749 1.00 1.71 C ATOM 31 O GLU A 3 -10.588 7.579 -2.589 1.00 1.99 O ATOM 32 CB GLU A 3 -13.395 8.598 -1.710 1.00 3.33 C ATOM 33 CG GLU A 3 -14.886 8.824 -1.968 1.00 4.16 C ATOM 34 CD GLU A 3 -15.290 10.195 -1.422 1.00 4.92 C ATOM 35 OE1 GLU A 3 -14.998 10.422 -0.259 1.00 5.29 O ATOM 36 OE2 GLU A 3 -15.868 10.938 -2.198 1.00 5.41 O ATOM 0 H GLU A 3 -13.885 7.117 -3.670 1.00 2.44 H new ATOM 0 HA GLU A 3 -12.858 9.685 -3.496 1.00 2.42 H new ATOM 0 HB2 GLU A 3 -13.234 7.610 -1.279 1.00 3.33 H new ATOM 0 HB3 GLU A 3 -13.025 9.325 -0.987 1.00 3.33 H new ATOM 0 HG2 GLU A 3 -15.095 8.769 -3.036 1.00 4.16 H new ATOM 0 HG3 GLU A 3 -15.473 8.041 -1.488 1.00 4.16 H new ATOM 43 N LYS A 4 -10.479 9.791 -2.700 1.00 1.41 N ATOM 44 CA LYS A 4 -9.003 9.787 -2.435 1.00 1.37 C ATOM 45 C LYS A 4 -8.723 10.237 -0.998 1.00 1.08 C ATOM 46 O LYS A 4 -9.570 10.819 -0.349 1.00 1.21 O ATOM 47 CB LYS A 4 -8.277 10.722 -3.423 1.00 2.12 C ATOM 48 CG LYS A 4 -9.292 11.426 -4.349 1.00 2.67 C ATOM 49 CD LYS A 4 -8.541 12.170 -5.471 1.00 3.64 C ATOM 50 CE LYS A 4 -8.704 13.680 -5.284 1.00 4.41 C ATOM 51 NZ LYS A 4 -10.124 14.083 -5.471 1.00 4.89 N ATOM 0 H LYS A 4 -10.900 10.711 -2.830 1.00 1.41 H new ATOM 0 HA LYS A 4 -8.631 8.771 -2.571 1.00 1.37 H new ATOM 0 HB2 LYS A 4 -7.702 11.466 -2.872 1.00 2.12 H new ATOM 0 HB3 LYS A 4 -7.568 10.149 -4.020 1.00 2.12 H new ATOM 0 HG2 LYS A 4 -9.976 10.694 -4.779 1.00 2.67 H new ATOM 0 HG3 LYS A 4 -9.897 12.128 -3.775 1.00 2.67 H new ATOM 0 HD2 LYS A 4 -7.484 11.903 -5.454 1.00 3.64 H new ATOM 0 HD3 LYS A 4 -8.930 11.870 -6.444 1.00 3.64 H new ATOM 0 HE2 LYS A 4 -8.368 13.966 -4.287 1.00 4.41 H new ATOM 0 HE3 LYS A 4 -8.073 14.210 -5.998 1.00 4.41 H new ATOM 0 HZ1 LYS A 4 -10.164 15.065 -5.810 1.00 4.89 H new ATOM 0 HZ2 LYS A 4 -10.573 13.457 -6.170 1.00 4.89 H new ATOM 0 HZ3 LYS A 4 -10.628 14.008 -4.565 1.00 4.89 H new ATOM 65 N CYS A 5 -7.537 9.953 -0.529 1.00 0.84 N ATOM 66 CA CYS A 5 -7.185 10.348 0.867 1.00 0.64 C ATOM 67 C CYS A 5 -6.471 11.706 0.874 1.00 0.75 C ATOM 68 O CYS A 5 -6.404 12.378 -0.135 1.00 0.99 O ATOM 69 CB CYS A 5 -6.273 9.279 1.468 1.00 0.52 C ATOM 70 SG CYS A 5 -6.572 7.563 0.969 1.00 0.43 S ATOM 0 H CYS A 5 -6.803 9.469 -1.046 1.00 0.84 H new ATOM 0 HA CYS A 5 -8.096 10.435 1.459 1.00 0.64 H new ATOM 0 HB2 CYS A 5 -5.243 9.531 1.214 1.00 0.52 H new ATOM 0 HB3 CYS A 5 -6.356 9.335 2.553 1.00 0.52 H new ATOM 75 N THR A 6 -5.951 12.079 2.014 1.00 0.78 N ATOM 76 CA THR A 6 -5.254 13.394 2.106 1.00 0.95 C ATOM 77 C THR A 6 -3.740 13.231 1.914 1.00 0.81 C ATOM 78 O THR A 6 -3.115 14.005 1.216 1.00 0.94 O ATOM 79 CB THR A 6 -5.526 13.997 3.484 1.00 1.25 C ATOM 80 OG1 THR A 6 -5.462 12.894 4.382 1.00 1.27 O ATOM 81 CG2 THR A 6 -6.954 14.524 3.595 1.00 1.53 C ATOM 0 H THR A 6 -5.978 11.536 2.877 1.00 0.78 H new ATOM 0 HA THR A 6 -5.630 14.048 1.319 1.00 0.95 H new ATOM 0 HB THR A 6 -4.824 14.808 3.679 1.00 1.25 H new ATOM 0 HG1 THR A 6 -5.627 13.206 5.296 1.00 1.27 H new ATOM 0 HG21 THR A 6 -7.110 14.945 4.588 1.00 1.53 H new ATOM 0 HG22 THR A 6 -7.116 15.297 2.844 1.00 1.53 H new ATOM 0 HG23 THR A 6 -7.657 13.707 3.433 1.00 1.53 H new ATOM 89 N LYS A 7 -3.183 12.231 2.537 1.00 0.82 N ATOM 90 CA LYS A 7 -1.708 12.021 2.408 1.00 0.83 C ATOM 91 C LYS A 7 -1.391 11.208 1.122 1.00 0.62 C ATOM 92 O LYS A 7 -2.185 10.387 0.708 1.00 0.52 O ATOM 93 CB LYS A 7 -1.221 11.250 3.637 1.00 1.07 C ATOM 94 CG LYS A 7 -1.964 11.768 4.874 1.00 1.28 C ATOM 95 CD LYS A 7 -1.323 11.184 6.137 1.00 1.71 C ATOM 96 CE LYS A 7 -1.868 11.926 7.360 1.00 2.14 C ATOM 97 NZ LYS A 7 -1.278 11.373 8.612 1.00 2.58 N ATOM 0 H LYS A 7 -3.674 11.556 3.123 1.00 0.82 H new ATOM 0 HA LYS A 7 -1.203 12.985 2.341 1.00 0.83 H new ATOM 0 HB2 LYS A 7 -1.401 10.183 3.508 1.00 1.07 H new ATOM 0 HB3 LYS A 7 -0.146 11.379 3.761 1.00 1.07 H new ATOM 0 HG2 LYS A 7 -1.926 12.857 4.904 1.00 1.28 H new ATOM 0 HG3 LYS A 7 -3.016 11.487 4.824 1.00 1.28 H new ATOM 0 HD2 LYS A 7 -1.543 10.119 6.213 1.00 1.71 H new ATOM 0 HD3 LYS A 7 -0.239 11.282 6.089 1.00 1.71 H new ATOM 0 HE2 LYS A 7 -1.637 12.988 7.281 1.00 2.14 H new ATOM 0 HE3 LYS A 7 -2.954 11.837 7.393 1.00 2.14 H new ATOM 0 HZ1 LYS A 7 -1.658 11.888 9.432 1.00 2.58 H new ATOM 0 HZ2 LYS A 7 -1.519 10.365 8.694 1.00 2.58 H new ATOM 0 HZ3 LYS A 7 -0.244 11.480 8.585 1.00 2.58 H new ATOM 111 N PRO A 8 -0.226 11.451 0.506 1.00 0.66 N ATOM 112 CA PRO A 8 0.159 10.716 -0.711 1.00 0.59 C ATOM 113 C PRO A 8 0.242 9.211 -0.426 1.00 0.47 C ATOM 114 O PRO A 8 0.005 8.779 0.682 1.00 0.51 O ATOM 115 CB PRO A 8 1.538 11.263 -1.099 1.00 0.80 C ATOM 116 CG PRO A 8 1.970 12.264 0.012 1.00 0.94 C ATOM 117 CD PRO A 8 0.770 12.444 0.959 1.00 0.87 C ATOM 0 HA PRO A 8 -0.570 10.848 -1.511 1.00 0.59 H new ATOM 0 HB2 PRO A 8 2.261 10.453 -1.188 1.00 0.80 H new ATOM 0 HB3 PRO A 8 1.495 11.760 -2.068 1.00 0.80 H new ATOM 0 HG2 PRO A 8 2.835 11.884 0.556 1.00 0.94 H new ATOM 0 HG3 PRO A 8 2.262 13.219 -0.424 1.00 0.94 H new ATOM 0 HD2 PRO A 8 1.056 12.271 1.996 1.00 0.87 H new ATOM 0 HD3 PRO A 8 0.371 13.457 0.903 1.00 0.87 H new ATOM 125 N ASN A 9 0.586 8.449 -1.434 1.00 0.43 N ATOM 126 CA ASN A 9 0.684 6.965 -1.246 1.00 0.39 C ATOM 127 C ASN A 9 -0.656 6.411 -0.744 1.00 0.37 C ATOM 128 O ASN A 9 -1.422 5.855 -1.505 1.00 0.63 O ATOM 129 CB ASN A 9 1.789 6.645 -0.229 1.00 0.44 C ATOM 130 CG ASN A 9 3.076 7.384 -0.607 1.00 0.41 C ATOM 131 OD1 ASN A 9 3.904 6.883 -1.346 1.00 0.42 O ATOM 132 ND2 ASN A 9 3.289 8.573 -0.114 1.00 0.64 N ATOM 0 H ASN A 9 0.802 8.785 -2.373 1.00 0.43 H new ATOM 0 HA ASN A 9 0.926 6.500 -2.202 1.00 0.39 H new ATOM 0 HB2 ASN A 9 1.471 6.939 0.771 1.00 0.44 H new ATOM 0 HB3 ASN A 9 1.971 5.571 -0.203 1.00 0.44 H new ATOM 0 HD21 ASN A 9 4.145 9.076 -0.348 1.00 0.64 H new ATOM 0 HD22 ASN A 9 2.600 8.999 0.506 1.00 0.64 H new ATOM 139 N GLU A 10 -0.912 6.574 0.526 1.00 0.45 N ATOM 140 CA GLU A 10 -2.196 6.067 1.082 1.00 0.42 C ATOM 141 C GLU A 10 -3.358 6.480 0.175 1.00 0.37 C ATOM 142 O GLU A 10 -3.796 7.613 0.203 1.00 0.44 O ATOM 143 CB GLU A 10 -2.404 6.653 2.477 1.00 0.49 C ATOM 144 CG GLU A 10 -1.330 6.104 3.417 1.00 0.61 C ATOM 145 CD GLU A 10 -1.635 6.553 4.848 1.00 0.89 C ATOM 146 OE1 GLU A 10 -1.368 7.712 5.120 1.00 1.46 O ATOM 147 OE2 GLU A 10 -2.118 5.712 5.589 1.00 1.54 O ATOM 0 H GLU A 10 -0.294 7.032 1.196 1.00 0.45 H new ATOM 0 HA GLU A 10 -2.160 4.979 1.140 1.00 0.42 H new ATOM 0 HB2 GLU A 10 -2.350 7.741 2.439 1.00 0.49 H new ATOM 0 HB3 GLU A 10 -3.396 6.396 2.849 1.00 0.49 H new ATOM 0 HG2 GLU A 10 -1.304 5.016 3.363 1.00 0.61 H new ATOM 0 HG3 GLU A 10 -0.346 6.462 3.113 1.00 0.61 H new ATOM 154 N GLN A 11 -3.826 5.545 -0.610 1.00 0.30 N ATOM 155 CA GLN A 11 -4.960 5.843 -1.530 1.00 0.27 C ATOM 156 C GLN A 11 -6.044 4.784 -1.353 1.00 0.26 C ATOM 157 O GLN A 11 -5.821 3.766 -0.731 1.00 0.28 O ATOM 158 CB GLN A 11 -4.461 5.837 -2.972 1.00 0.28 C ATOM 159 CG GLN A 11 -5.239 6.882 -3.775 1.00 0.34 C ATOM 160 CD GLN A 11 -5.126 6.561 -5.267 1.00 0.41 C ATOM 161 OE1 GLN A 11 -6.113 6.488 -5.973 1.00 1.14 O ATOM 162 NE2 GLN A 11 -3.944 6.365 -5.785 1.00 1.10 N ATOM 0 H GLN A 11 -3.472 4.590 -0.653 1.00 0.30 H new ATOM 0 HA GLN A 11 -5.373 6.825 -1.299 1.00 0.27 H new ATOM 0 HB2 GLN A 11 -3.394 6.058 -3.002 1.00 0.28 H new ATOM 0 HB3 GLN A 11 -4.594 4.849 -3.412 1.00 0.28 H new ATOM 0 HG2 GLN A 11 -6.286 6.886 -3.470 1.00 0.34 H new ATOM 0 HG3 GLN A 11 -4.845 7.878 -3.575 1.00 0.34 H new ATOM 0 HE21 GLN A 11 -3.113 6.425 -5.197 1.00 1.10 H new ATOM 0 HE22 GLN A 11 -3.851 6.152 -6.778 1.00 1.10 H new ATOM 171 N TRP A 12 -7.188 5.037 -1.903 1.00 0.26 N ATOM 172 CA TRP A 12 -8.294 4.057 -1.752 1.00 0.27 C ATOM 173 C TRP A 12 -7.924 2.702 -2.327 1.00 0.28 C ATOM 174 O TRP A 12 -7.345 2.607 -3.391 1.00 0.32 O ATOM 175 CB TRP A 12 -9.518 4.560 -2.484 1.00 0.33 C ATOM 176 CG TRP A 12 -10.588 3.465 -2.459 1.00 0.36 C ATOM 177 CD1 TRP A 12 -10.816 2.606 -3.451 1.00 0.39 C ATOM 178 CD2 TRP A 12 -11.427 3.268 -1.470 1.00 0.38 C ATOM 179 NE1 TRP A 12 -11.857 1.880 -3.004 1.00 0.42 N ATOM 180 CE2 TRP A 12 -12.303 2.242 -1.760 1.00 0.42 C ATOM 181 CE3 TRP A 12 -11.510 3.921 -0.259 1.00 0.38 C ATOM 182 CZ2 TRP A 12 -13.265 1.879 -0.851 1.00 0.45 C ATOM 183 CZ3 TRP A 12 -12.469 3.553 0.658 1.00 0.42 C ATOM 184 CH2 TRP A 12 -13.350 2.531 0.360 1.00 0.45 C ATOM 0 H TRP A 12 -7.409 5.871 -2.447 1.00 0.26 H new ATOM 0 HA TRP A 12 -8.492 3.947 -0.686 1.00 0.27 H new ATOM 0 HB2 TRP A 12 -9.895 5.467 -2.012 1.00 0.33 H new ATOM 0 HB3 TRP A 12 -9.264 4.817 -3.512 1.00 0.33 H new ATOM 0 HD1 TRP A 12 -10.291 2.514 -4.390 1.00 0.39 H new ATOM 0 HE1 TRP A 12 -12.278 1.125 -3.545 1.00 0.42 H new ATOM 0 HE3 TRP A 12 -10.823 4.722 -0.029 1.00 0.38 H new ATOM 0 HZ2 TRP A 12 -13.956 1.082 -1.085 1.00 0.45 H new ATOM 0 HZ3 TRP A 12 -12.532 4.062 1.608 1.00 0.42 H new ATOM 0 HH2 TRP A 12 -14.105 2.243 1.076 1.00 0.45 H new ATOM 195 N THR A 13 -8.269 1.678 -1.604 1.00 0.27 N ATOM 196 CA THR A 13 -7.999 0.309 -2.100 1.00 0.29 C ATOM 197 C THR A 13 -9.174 -0.594 -1.722 1.00 0.32 C ATOM 198 O THR A 13 -9.688 -0.519 -0.624 1.00 0.37 O ATOM 199 CB THR A 13 -6.700 -0.224 -1.486 1.00 0.32 C ATOM 200 OG1 THR A 13 -6.738 -1.629 -1.723 1.00 0.55 O ATOM 201 CG2 THR A 13 -6.685 -0.072 0.032 1.00 0.36 C ATOM 0 H THR A 13 -8.725 1.731 -0.693 1.00 0.27 H new ATOM 0 HA THR A 13 -7.885 0.324 -3.184 1.00 0.29 H new ATOM 0 HB THR A 13 -5.847 0.307 -1.908 1.00 0.32 H new ATOM 0 HG1 THR A 13 -5.930 -2.045 -1.356 1.00 0.55 H new ATOM 0 HG21 THR A 13 -5.747 -0.462 0.427 1.00 0.36 H new ATOM 0 HG22 THR A 13 -6.779 0.982 0.293 1.00 0.36 H new ATOM 0 HG23 THR A 13 -7.519 -0.628 0.462 1.00 0.36 H new ATOM 209 N LYS A 14 -9.591 -1.416 -2.636 1.00 0.38 N ATOM 210 CA LYS A 14 -10.740 -2.304 -2.327 1.00 0.42 C ATOM 211 C LYS A 14 -10.265 -3.545 -1.562 1.00 0.41 C ATOM 212 O LYS A 14 -11.054 -4.252 -0.967 1.00 0.57 O ATOM 213 CB LYS A 14 -11.424 -2.699 -3.628 1.00 0.48 C ATOM 214 CG LYS A 14 -12.248 -1.481 -4.112 1.00 0.65 C ATOM 215 CD LYS A 14 -12.252 -1.363 -5.648 1.00 1.11 C ATOM 216 CE LYS A 14 -13.500 -2.048 -6.205 1.00 1.84 C ATOM 217 NZ LYS A 14 -14.660 -1.113 -6.175 1.00 2.69 N ATOM 0 H LYS A 14 -9.194 -1.512 -3.571 1.00 0.38 H new ATOM 0 HA LYS A 14 -11.452 -1.775 -1.694 1.00 0.42 H new ATOM 0 HB2 LYS A 14 -10.686 -2.984 -4.378 1.00 0.48 H new ATOM 0 HB3 LYS A 14 -12.071 -3.562 -3.474 1.00 0.48 H new ATOM 0 HG2 LYS A 14 -13.273 -1.570 -3.752 1.00 0.65 H new ATOM 0 HG3 LYS A 14 -11.836 -0.569 -3.679 1.00 0.65 H new ATOM 0 HD2 LYS A 14 -12.237 -0.314 -5.943 1.00 1.11 H new ATOM 0 HD3 LYS A 14 -11.355 -1.824 -6.062 1.00 1.11 H new ATOM 0 HE2 LYS A 14 -13.316 -2.378 -7.228 1.00 1.84 H new ATOM 0 HE3 LYS A 14 -13.727 -2.939 -5.619 1.00 1.84 H new ATOM 0 HZ1 LYS A 14 -15.501 -1.591 -6.556 1.00 2.69 H new ATOM 0 HZ2 LYS A 14 -14.843 -0.819 -5.195 1.00 2.69 H new ATOM 0 HZ3 LYS A 14 -14.446 -0.276 -6.753 1.00 2.69 H new ATOM 231 N CYS A 15 -8.978 -3.779 -1.596 1.00 0.45 N ATOM 232 CA CYS A 15 -8.419 -4.954 -0.860 1.00 0.45 C ATOM 233 C CYS A 15 -7.099 -4.561 -0.185 1.00 0.42 C ATOM 234 O CYS A 15 -6.062 -4.532 -0.817 1.00 0.45 O ATOM 235 CB CYS A 15 -8.165 -6.096 -1.841 1.00 0.52 C ATOM 236 SG CYS A 15 -6.795 -7.221 -1.460 1.00 0.54 S ATOM 0 H CYS A 15 -8.294 -3.212 -2.097 1.00 0.45 H new ATOM 0 HA CYS A 15 -9.132 -5.275 -0.101 1.00 0.45 H new ATOM 0 HB2 CYS A 15 -9.078 -6.687 -1.916 1.00 0.52 H new ATOM 0 HB3 CYS A 15 -7.984 -5.663 -2.825 1.00 0.52 H new ATOM 241 N GLY A 16 -7.167 -4.268 1.084 1.00 0.40 N ATOM 242 CA GLY A 16 -5.927 -3.869 1.811 1.00 0.43 C ATOM 243 C GLY A 16 -5.293 -5.077 2.502 1.00 0.47 C ATOM 244 O GLY A 16 -5.465 -6.202 2.078 1.00 0.54 O ATOM 0 H GLY A 16 -8.018 -4.287 1.646 1.00 0.40 H new ATOM 0 HA2 GLY A 16 -5.216 -3.429 1.112 1.00 0.43 H new ATOM 0 HA3 GLY A 16 -6.163 -3.104 2.550 1.00 0.43 H new ATOM 248 N GLY A 17 -4.573 -4.815 3.560 1.00 0.51 N ATOM 249 CA GLY A 17 -3.922 -5.932 4.301 1.00 0.56 C ATOM 250 C GLY A 17 -2.632 -6.364 3.604 1.00 0.49 C ATOM 251 O GLY A 17 -1.551 -6.191 4.130 1.00 0.70 O ATOM 0 H GLY A 17 -4.409 -3.883 3.940 1.00 0.51 H new ATOM 0 HA2 GLY A 17 -3.702 -5.619 5.322 1.00 0.56 H new ATOM 0 HA3 GLY A 17 -4.606 -6.778 4.368 1.00 0.56 H new ATOM 255 N CYS A 18 -2.772 -6.918 2.434 1.00 0.48 N ATOM 256 CA CYS A 18 -1.563 -7.373 1.690 1.00 0.57 C ATOM 257 C CYS A 18 -1.089 -6.286 0.728 1.00 0.47 C ATOM 258 O CYS A 18 -1.854 -5.430 0.328 1.00 0.52 O ATOM 259 CB CYS A 18 -1.913 -8.629 0.904 1.00 0.77 C ATOM 260 SG CYS A 18 -2.507 -10.052 1.845 1.00 0.86 S ATOM 0 H CYS A 18 -3.663 -7.075 1.962 1.00 0.48 H new ATOM 0 HA CYS A 18 -0.762 -7.584 2.399 1.00 0.57 H new ATOM 0 HB2 CYS A 18 -2.675 -8.367 0.170 1.00 0.77 H new ATOM 0 HB3 CYS A 18 -1.028 -8.937 0.348 1.00 0.77 H new ATOM 265 N GLU A 19 0.165 -6.340 0.374 1.00 0.43 N ATOM 266 CA GLU A 19 0.698 -5.315 -0.563 1.00 0.44 C ATOM 267 C GLU A 19 2.048 -5.754 -1.132 1.00 0.42 C ATOM 268 O GLU A 19 2.284 -6.928 -1.340 1.00 0.42 O ATOM 269 CB GLU A 19 0.868 -3.998 0.186 1.00 0.55 C ATOM 270 CG GLU A 19 0.704 -2.838 -0.799 1.00 0.79 C ATOM 271 CD GLU A 19 -0.777 -2.455 -0.888 1.00 1.33 C ATOM 272 OE1 GLU A 19 -1.362 -2.294 0.172 1.00 1.95 O ATOM 273 OE2 GLU A 19 -1.241 -2.347 -2.009 1.00 2.08 O ATOM 0 H GLU A 19 0.836 -7.041 0.689 1.00 0.43 H new ATOM 0 HA GLU A 19 -0.003 -5.191 -1.389 1.00 0.44 H new ATOM 0 HB2 GLU A 19 0.130 -3.921 0.984 1.00 0.55 H new ATOM 0 HB3 GLU A 19 1.851 -3.957 0.656 1.00 0.55 H new ATOM 0 HG2 GLU A 19 1.294 -1.982 -0.472 1.00 0.79 H new ATOM 0 HG3 GLU A 19 1.077 -3.125 -1.782 1.00 0.79 H new ATOM 280 N GLY A 20 2.900 -4.789 -1.371 1.00 0.51 N ATOM 281 CA GLY A 20 4.246 -5.104 -1.930 1.00 0.52 C ATOM 282 C GLY A 20 5.343 -4.525 -1.041 1.00 0.43 C ATOM 283 O GLY A 20 5.068 -3.834 -0.079 1.00 0.50 O ATOM 0 H GLY A 20 2.720 -3.799 -1.203 1.00 0.51 H new ATOM 0 HA2 GLY A 20 4.369 -6.184 -2.012 1.00 0.52 H new ATOM 0 HA3 GLY A 20 4.333 -4.696 -2.937 1.00 0.52 H new ATOM 287 N THR A 21 6.564 -4.820 -1.384 1.00 0.36 N ATOM 288 CA THR A 21 7.700 -4.296 -0.578 1.00 0.34 C ATOM 289 C THR A 21 8.850 -3.913 -1.507 1.00 0.29 C ATOM 290 O THR A 21 8.756 -4.068 -2.708 1.00 0.29 O ATOM 291 CB THR A 21 8.167 -5.380 0.397 1.00 0.47 C ATOM 292 OG1 THR A 21 8.432 -6.515 -0.422 1.00 0.56 O ATOM 293 CG2 THR A 21 7.043 -5.812 1.334 1.00 0.69 C ATOM 0 H THR A 21 6.824 -5.398 -2.183 1.00 0.36 H new ATOM 0 HA THR A 21 7.380 -3.416 -0.020 1.00 0.34 H new ATOM 0 HB THR A 21 9.009 -5.014 0.985 1.00 0.47 H new ATOM 0 HG1 THR A 21 8.741 -7.258 0.138 1.00 0.56 H new ATOM 0 HG21 THR A 21 7.410 -6.582 2.012 1.00 0.69 H new ATOM 0 HG22 THR A 21 6.701 -4.953 1.912 1.00 0.69 H new ATOM 0 HG23 THR A 21 6.214 -6.209 0.749 1.00 0.69 H new ATOM 301 N CYS A 22 9.911 -3.424 -0.937 1.00 0.33 N ATOM 302 CA CYS A 22 11.066 -3.036 -1.786 1.00 0.33 C ATOM 303 C CYS A 22 11.783 -4.292 -2.274 1.00 0.36 C ATOM 304 O CYS A 22 12.862 -4.222 -2.829 1.00 0.42 O ATOM 305 CB CYS A 22 12.025 -2.181 -0.967 1.00 0.40 C ATOM 306 SG CYS A 22 13.069 -1.026 -1.872 1.00 0.44 S ATOM 0 H CYS A 22 10.029 -3.277 0.066 1.00 0.33 H new ATOM 0 HA CYS A 22 10.716 -2.466 -2.647 1.00 0.33 H new ATOM 0 HB2 CYS A 22 11.439 -1.613 -0.244 1.00 0.40 H new ATOM 0 HB3 CYS A 22 12.672 -2.849 -0.398 1.00 0.40 H new ATOM 311 N ALA A 23 11.160 -5.419 -2.047 1.00 0.37 N ATOM 312 CA ALA A 23 11.775 -6.706 -2.480 1.00 0.43 C ATOM 313 C ALA A 23 10.721 -7.622 -3.127 1.00 0.40 C ATOM 314 O ALA A 23 11.059 -8.589 -3.777 1.00 0.41 O ATOM 315 CB ALA A 23 12.368 -7.401 -1.256 1.00 0.52 C ATOM 0 H ALA A 23 10.256 -5.503 -1.582 1.00 0.37 H new ATOM 0 HA ALA A 23 12.552 -6.501 -3.216 1.00 0.43 H new ATOM 0 HB1 ALA A 23 12.822 -8.345 -1.558 1.00 0.52 H new ATOM 0 HB2 ALA A 23 13.127 -6.761 -0.806 1.00 0.52 H new ATOM 0 HB3 ALA A 23 11.579 -7.594 -0.529 1.00 0.52 H new ATOM 321 N GLN A 24 9.465 -7.295 -2.939 1.00 0.40 N ATOM 322 CA GLN A 24 8.390 -8.143 -3.535 1.00 0.40 C ATOM 323 C GLN A 24 7.183 -7.278 -3.912 1.00 0.38 C ATOM 324 O GLN A 24 6.276 -7.093 -3.125 1.00 0.37 O ATOM 325 CB GLN A 24 7.961 -9.202 -2.517 1.00 0.43 C ATOM 326 CG GLN A 24 9.147 -10.123 -2.213 1.00 0.69 C ATOM 327 CD GLN A 24 8.636 -11.415 -1.568 1.00 1.13 C ATOM 328 OE1 GLN A 24 9.383 -12.347 -1.346 1.00 1.95 O ATOM 329 NE2 GLN A 24 7.373 -11.511 -1.255 1.00 1.25 N ATOM 0 H GLN A 24 9.142 -6.488 -2.405 1.00 0.40 H new ATOM 0 HA GLN A 24 8.773 -8.627 -4.434 1.00 0.40 H new ATOM 0 HB2 GLN A 24 7.614 -8.723 -1.601 1.00 0.43 H new ATOM 0 HB3 GLN A 24 7.126 -9.783 -2.909 1.00 0.43 H new ATOM 0 HG2 GLN A 24 9.689 -10.351 -3.131 1.00 0.69 H new ATOM 0 HG3 GLN A 24 9.848 -9.623 -1.545 1.00 0.69 H new ATOM 0 HE21 GLN A 24 6.741 -10.732 -1.439 1.00 1.25 H new ATOM 0 HE22 GLN A 24 7.017 -12.365 -0.826 1.00 1.25 H new ATOM 338 N LYS A 25 7.201 -6.767 -5.112 1.00 0.42 N ATOM 339 CA LYS A 25 6.064 -5.909 -5.566 1.00 0.43 C ATOM 340 C LYS A 25 4.723 -6.539 -5.166 1.00 0.40 C ATOM 341 O LYS A 25 3.781 -5.835 -4.862 1.00 0.39 O ATOM 342 CB LYS A 25 6.127 -5.757 -7.098 1.00 0.54 C ATOM 343 CG LYS A 25 5.050 -4.759 -7.578 1.00 0.63 C ATOM 344 CD LYS A 25 5.618 -3.329 -7.532 1.00 0.94 C ATOM 345 CE LYS A 25 6.376 -2.988 -8.832 1.00 1.47 C ATOM 346 NZ LYS A 25 5.729 -1.830 -9.514 1.00 2.05 N ATOM 0 H LYS A 25 7.946 -6.903 -5.795 1.00 0.42 H new ATOM 0 HA LYS A 25 6.144 -4.931 -5.091 1.00 0.43 H new ATOM 0 HB2 LYS A 25 7.116 -5.408 -7.396 1.00 0.54 H new ATOM 0 HB3 LYS A 25 5.974 -6.726 -7.574 1.00 0.54 H new ATOM 0 HG2 LYS A 25 4.738 -5.005 -8.593 1.00 0.63 H new ATOM 0 HG3 LYS A 25 4.165 -4.831 -6.946 1.00 0.63 H new ATOM 0 HD2 LYS A 25 4.806 -2.617 -7.384 1.00 0.94 H new ATOM 0 HD3 LYS A 25 6.290 -3.229 -6.679 1.00 0.94 H new ATOM 0 HE2 LYS A 25 7.416 -2.752 -8.605 1.00 1.47 H new ATOM 0 HE3 LYS A 25 6.383 -3.853 -9.495 1.00 1.47 H new ATOM 0 HZ1 LYS A 25 6.075 -1.766 -10.493 1.00 2.05 H new ATOM 0 HZ2 LYS A 25 4.697 -1.962 -9.519 1.00 2.05 H new ATOM 0 HZ3 LYS A 25 5.963 -0.953 -9.006 1.00 2.05 H new ATOM 360 N ILE A 26 4.658 -7.844 -5.185 1.00 0.44 N ATOM 361 CA ILE A 26 3.377 -8.513 -4.821 1.00 0.48 C ATOM 362 C ILE A 26 3.627 -9.705 -3.899 1.00 0.43 C ATOM 363 O ILE A 26 4.347 -10.624 -4.236 1.00 0.46 O ATOM 364 CB ILE A 26 2.699 -8.978 -6.104 1.00 0.61 C ATOM 365 CG1 ILE A 26 2.674 -7.802 -7.091 1.00 0.78 C ATOM 366 CG2 ILE A 26 1.263 -9.426 -5.797 1.00 0.67 C ATOM 367 CD1 ILE A 26 1.769 -8.143 -8.276 1.00 0.81 C ATOM 0 H ILE A 26 5.426 -8.468 -5.433 1.00 0.44 H new ATOM 0 HA ILE A 26 2.738 -7.809 -4.288 1.00 0.48 H new ATOM 0 HB ILE A 26 3.245 -9.818 -6.534 1.00 0.61 H new ATOM 0 HG12 ILE A 26 2.312 -6.903 -6.592 1.00 0.78 H new ATOM 0 HG13 ILE A 26 3.683 -7.588 -7.442 1.00 0.78 H new ATOM 0 HG21 ILE A 26 0.781 -9.758 -6.717 1.00 0.67 H new ATOM 0 HG22 ILE A 26 1.283 -10.248 -5.081 1.00 0.67 H new ATOM 0 HG23 ILE A 26 0.704 -8.591 -5.375 1.00 0.67 H new ATOM 0 HD11 ILE A 26 1.753 -7.306 -8.975 1.00 0.81 H new ATOM 0 HD12 ILE A 26 2.150 -9.031 -8.781 1.00 0.81 H new ATOM 0 HD13 ILE A 26 0.758 -8.335 -7.918 1.00 0.81 H new ATOM 379 N VAL A 27 3.020 -9.655 -2.748 1.00 0.44 N ATOM 380 CA VAL A 27 3.178 -10.767 -1.777 1.00 0.45 C ATOM 381 C VAL A 27 2.017 -11.783 -1.986 1.00 0.44 C ATOM 382 O VAL A 27 0.877 -11.377 -2.101 1.00 0.44 O ATOM 383 CB VAL A 27 3.098 -10.176 -0.364 1.00 0.50 C ATOM 384 CG1 VAL A 27 1.700 -9.592 -0.145 1.00 0.52 C ATOM 385 CG2 VAL A 27 3.354 -11.269 0.675 1.00 0.55 C ATOM 0 H VAL A 27 2.420 -8.890 -2.439 1.00 0.44 H new ATOM 0 HA VAL A 27 4.132 -11.275 -1.917 1.00 0.45 H new ATOM 0 HB VAL A 27 3.851 -9.396 -0.256 1.00 0.50 H new ATOM 0 HG11 VAL A 27 1.635 -9.170 0.858 1.00 0.52 H new ATOM 0 HG12 VAL A 27 1.513 -8.810 -0.881 1.00 0.52 H new ATOM 0 HG13 VAL A 27 0.955 -10.380 -0.256 1.00 0.52 H new ATOM 0 HG21 VAL A 27 3.295 -10.841 1.676 1.00 0.55 H new ATOM 0 HG22 VAL A 27 2.604 -12.053 0.571 1.00 0.55 H new ATOM 0 HG23 VAL A 27 4.346 -11.694 0.520 1.00 0.55 H new ATOM 395 N PRO A 28 2.310 -13.087 -2.032 1.00 0.47 N ATOM 396 CA PRO A 28 1.249 -14.083 -2.229 1.00 0.51 C ATOM 397 C PRO A 28 0.217 -13.986 -1.109 1.00 0.49 C ATOM 398 O PRO A 28 0.560 -14.001 0.056 1.00 0.61 O ATOM 399 CB PRO A 28 1.947 -15.443 -2.188 1.00 0.58 C ATOM 400 CG PRO A 28 3.447 -15.185 -1.878 1.00 0.59 C ATOM 401 CD PRO A 28 3.662 -13.658 -1.877 1.00 0.52 C ATOM 0 HA PRO A 28 0.721 -13.928 -3.170 1.00 0.51 H new ATOM 0 HB2 PRO A 28 1.501 -16.081 -1.424 1.00 0.58 H new ATOM 0 HB3 PRO A 28 1.835 -15.961 -3.141 1.00 0.58 H new ATOM 0 HG2 PRO A 28 3.718 -15.611 -0.912 1.00 0.59 H new ATOM 0 HG3 PRO A 28 4.081 -15.661 -2.626 1.00 0.59 H new ATOM 0 HD2 PRO A 28 4.128 -13.325 -0.950 1.00 0.52 H new ATOM 0 HD3 PRO A 28 4.317 -13.350 -2.692 1.00 0.52 H new ATOM 409 N CYS A 29 -1.024 -13.887 -1.481 1.00 0.50 N ATOM 410 CA CYS A 29 -2.082 -13.788 -0.443 1.00 0.52 C ATOM 411 C CYS A 29 -3.369 -14.443 -0.928 1.00 0.62 C ATOM 412 O CYS A 29 -3.705 -14.383 -2.095 1.00 1.04 O ATOM 413 CB CYS A 29 -2.340 -12.321 -0.131 1.00 0.59 C ATOM 414 SG CYS A 29 -1.361 -11.576 1.193 1.00 0.64 S ATOM 0 H CYS A 29 -1.350 -13.870 -2.447 1.00 0.50 H new ATOM 0 HA CYS A 29 -1.747 -14.305 0.456 1.00 0.52 H new ATOM 0 HB2 CYS A 29 -2.170 -11.747 -1.042 1.00 0.59 H new ATOM 0 HB3 CYS A 29 -3.394 -12.210 0.124 1.00 0.59 H new ATOM 419 N THR A 30 -4.061 -15.054 -0.016 1.00 0.54 N ATOM 420 CA THR A 30 -5.332 -15.726 -0.384 1.00 0.59 C ATOM 421 C THR A 30 -6.493 -14.741 -0.282 1.00 0.62 C ATOM 422 O THR A 30 -6.316 -13.549 -0.444 1.00 0.63 O ATOM 423 CB THR A 30 -5.552 -16.900 0.565 1.00 0.62 C ATOM 424 OG1 THR A 30 -6.241 -16.347 1.679 1.00 0.62 O ATOM 425 CG2 THR A 30 -4.222 -17.409 1.119 1.00 0.64 C ATOM 0 H THR A 30 -3.803 -15.118 0.969 1.00 0.54 H new ATOM 0 HA THR A 30 -5.279 -16.086 -1.411 1.00 0.59 H new ATOM 0 HB THR A 30 -6.071 -17.709 0.051 1.00 0.62 H new ATOM 0 HG1 THR A 30 -6.419 -17.052 2.336 1.00 0.62 H new ATOM 0 HG21 THR A 30 -4.405 -18.246 1.793 1.00 0.64 H new ATOM 0 HG22 THR A 30 -3.587 -17.738 0.296 1.00 0.64 H new ATOM 0 HG23 THR A 30 -3.724 -16.607 1.664 1.00 0.64 H new ATOM 433 N ARG A 31 -7.652 -15.257 -0.023 1.00 0.68 N ATOM 434 CA ARG A 31 -8.842 -14.363 0.085 1.00 0.75 C ATOM 435 C ARG A 31 -8.816 -13.565 1.392 1.00 0.68 C ATOM 436 O ARG A 31 -9.843 -13.327 1.996 1.00 0.74 O ATOM 437 CB ARG A 31 -10.112 -15.209 0.029 1.00 0.87 C ATOM 438 CG ARG A 31 -10.105 -16.035 -1.258 1.00 0.99 C ATOM 439 CD ARG A 31 -11.379 -16.879 -1.317 1.00 1.34 C ATOM 440 NE ARG A 31 -12.146 -17.337 -2.510 1.00 2.01 N ATOM 441 CZ ARG A 31 -13.278 -17.964 -2.338 1.00 2.68 C ATOM 442 NH1 ARG A 31 -13.587 -18.392 -1.146 1.00 3.35 N ATOM 443 NH2 ARG A 31 -14.062 -18.139 -3.366 1.00 3.13 N ATOM 0 H ARG A 31 -7.834 -16.251 0.119 1.00 0.68 H new ATOM 0 HA ARG A 31 -8.823 -13.658 -0.746 1.00 0.75 H new ATOM 0 HB2 ARG A 31 -10.165 -15.866 0.897 1.00 0.87 H new ATOM 0 HB3 ARG A 31 -10.993 -14.568 0.060 1.00 0.87 H new ATOM 0 HG2 ARG A 31 -10.048 -15.378 -2.126 1.00 0.99 H new ATOM 0 HG3 ARG A 31 -9.226 -16.679 -1.287 1.00 0.99 H new ATOM 0 HD2 ARG A 31 -11.134 -17.792 -0.775 1.00 1.34 H new ATOM 0 HD3 ARG A 31 -12.103 -16.334 -0.712 1.00 1.34 H new ATOM 0 HE ARG A 31 -11.791 -17.163 -3.450 1.00 2.01 H new ATOM 0 HH11 ARG A 31 -12.948 -18.235 -0.366 1.00 3.35 H new ATOM 0 HH12 ARG A 31 -14.467 -18.884 -0.993 1.00 3.35 H new ATOM 0 HH21 ARG A 31 -13.786 -17.788 -4.283 1.00 3.13 H new ATOM 0 HH22 ARG A 31 -14.951 -18.626 -3.252 1.00 3.13 H new ATOM 457 N GLU A 32 -7.641 -13.166 1.795 1.00 0.61 N ATOM 458 CA GLU A 32 -7.523 -12.362 3.056 1.00 0.65 C ATOM 459 C GLU A 32 -7.288 -10.885 2.716 1.00 0.65 C ATOM 460 O GLU A 32 -6.219 -10.355 2.945 1.00 1.14 O ATOM 461 CB GLU A 32 -6.347 -12.883 3.889 1.00 0.79 C ATOM 462 CG GLU A 32 -6.653 -14.305 4.379 1.00 0.96 C ATOM 463 CD GLU A 32 -5.776 -14.624 5.594 1.00 1.46 C ATOM 464 OE1 GLU A 32 -4.870 -13.841 5.829 1.00 2.23 O ATOM 465 OE2 GLU A 32 -6.063 -15.633 6.217 1.00 1.83 O ATOM 0 H GLU A 32 -6.762 -13.357 1.314 1.00 0.61 H new ATOM 0 HA GLU A 32 -8.447 -12.458 3.625 1.00 0.65 H new ATOM 0 HB2 GLU A 32 -5.436 -12.882 3.291 1.00 0.79 H new ATOM 0 HB3 GLU A 32 -6.171 -12.224 4.740 1.00 0.79 H new ATOM 0 HG2 GLU A 32 -7.707 -14.391 4.644 1.00 0.96 H new ATOM 0 HG3 GLU A 32 -6.465 -15.024 3.582 1.00 0.96 H new ATOM 472 N CYS A 33 -8.300 -10.255 2.174 1.00 0.42 N ATOM 473 CA CYS A 33 -8.167 -8.811 1.804 1.00 0.45 C ATOM 474 C CYS A 33 -8.936 -7.936 2.801 1.00 0.42 C ATOM 475 O CYS A 33 -10.141 -8.035 2.912 1.00 0.50 O ATOM 476 CB CYS A 33 -8.749 -8.602 0.404 1.00 0.53 C ATOM 477 SG CYS A 33 -7.689 -8.980 -1.014 1.00 0.58 S ATOM 0 H CYS A 33 -9.208 -10.674 1.972 1.00 0.42 H new ATOM 0 HA CYS A 33 -7.114 -8.531 1.823 1.00 0.45 H new ATOM 0 HB2 CYS A 33 -9.649 -9.211 0.321 1.00 0.53 H new ATOM 0 HB3 CYS A 33 -9.060 -7.560 0.322 1.00 0.53 H new ATOM 482 N LYS A 34 -8.225 -7.096 3.508 1.00 0.41 N ATOM 483 CA LYS A 34 -8.919 -6.211 4.491 1.00 0.40 C ATOM 484 C LYS A 34 -10.060 -5.454 3.770 1.00 0.38 C ATOM 485 O LYS A 34 -10.031 -5.311 2.564 1.00 0.38 O ATOM 486 CB LYS A 34 -7.906 -5.215 5.063 1.00 0.42 C ATOM 487 CG LYS A 34 -7.439 -5.700 6.443 1.00 0.52 C ATOM 488 CD LYS A 34 -6.458 -4.684 7.030 1.00 0.98 C ATOM 489 CE LYS A 34 -6.338 -4.917 8.539 1.00 1.34 C ATOM 490 NZ LYS A 34 -4.929 -4.727 8.987 1.00 2.06 N ATOM 0 H LYS A 34 -7.213 -6.985 3.450 1.00 0.41 H new ATOM 0 HA LYS A 34 -9.340 -6.803 5.304 1.00 0.40 H new ATOM 0 HB2 LYS A 34 -7.053 -5.120 4.391 1.00 0.42 H new ATOM 0 HB3 LYS A 34 -8.358 -4.227 5.146 1.00 0.42 H new ATOM 0 HG2 LYS A 34 -8.295 -5.822 7.107 1.00 0.52 H new ATOM 0 HG3 LYS A 34 -6.961 -6.676 6.356 1.00 0.52 H new ATOM 0 HD2 LYS A 34 -5.482 -4.786 6.555 1.00 0.98 H new ATOM 0 HD3 LYS A 34 -6.804 -3.670 6.833 1.00 0.98 H new ATOM 0 HE2 LYS A 34 -6.991 -4.227 9.072 1.00 1.34 H new ATOM 0 HE3 LYS A 34 -6.671 -5.925 8.785 1.00 1.34 H new ATOM 0 HZ1 LYS A 34 -4.866 -4.889 10.012 1.00 2.06 H new ATOM 0 HZ2 LYS A 34 -4.313 -5.403 8.491 1.00 2.06 H new ATOM 0 HZ3 LYS A 34 -4.624 -3.757 8.770 1.00 2.06 H new ATOM 504 N PRO A 35 -11.047 -4.981 4.520 1.00 0.39 N ATOM 505 CA PRO A 35 -12.175 -4.260 3.916 1.00 0.41 C ATOM 506 C PRO A 35 -11.682 -3.018 3.127 1.00 0.38 C ATOM 507 O PRO A 35 -10.579 -2.551 3.335 1.00 0.36 O ATOM 508 CB PRO A 35 -13.054 -3.822 5.095 1.00 0.45 C ATOM 509 CG PRO A 35 -12.358 -4.310 6.402 1.00 0.46 C ATOM 510 CD PRO A 35 -11.114 -5.117 5.988 1.00 0.42 C ATOM 0 HA PRO A 35 -12.716 -4.888 3.208 1.00 0.41 H new ATOM 0 HB2 PRO A 35 -13.172 -2.738 5.104 1.00 0.45 H new ATOM 0 HB3 PRO A 35 -14.053 -4.250 5.009 1.00 0.45 H new ATOM 0 HG2 PRO A 35 -12.075 -3.462 7.026 1.00 0.46 H new ATOM 0 HG3 PRO A 35 -13.037 -4.927 6.991 1.00 0.46 H new ATOM 0 HD2 PRO A 35 -10.214 -4.727 6.463 1.00 0.42 H new ATOM 0 HD3 PRO A 35 -11.204 -6.162 6.285 1.00 0.42 H new ATOM 518 N PRO A 36 -12.523 -2.511 2.233 1.00 0.40 N ATOM 519 CA PRO A 36 -12.181 -1.321 1.433 1.00 0.39 C ATOM 520 C PRO A 36 -11.848 -0.128 2.336 1.00 0.37 C ATOM 521 O PRO A 36 -12.625 0.231 3.197 1.00 0.41 O ATOM 522 CB PRO A 36 -13.444 -1.013 0.621 1.00 0.45 C ATOM 523 CG PRO A 36 -14.499 -2.105 0.953 1.00 0.50 C ATOM 524 CD PRO A 36 -13.856 -3.078 1.952 1.00 0.46 C ATOM 0 HA PRO A 36 -11.308 -1.500 0.806 1.00 0.39 H new ATOM 0 HB2 PRO A 36 -13.827 -0.023 0.870 1.00 0.45 H new ATOM 0 HB3 PRO A 36 -13.221 -1.009 -0.446 1.00 0.45 H new ATOM 0 HG2 PRO A 36 -15.396 -1.655 1.379 1.00 0.50 H new ATOM 0 HG3 PRO A 36 -14.805 -2.631 0.048 1.00 0.50 H new ATOM 0 HD2 PRO A 36 -14.450 -3.159 2.862 1.00 0.46 H new ATOM 0 HD3 PRO A 36 -13.778 -4.081 1.532 1.00 0.46 H new ATOM 532 N ARG A 37 -10.705 0.469 2.110 1.00 0.33 N ATOM 533 CA ARG A 37 -10.310 1.641 2.951 1.00 0.32 C ATOM 534 C ARG A 37 -9.011 2.268 2.423 1.00 0.28 C ATOM 535 O ARG A 37 -8.298 1.661 1.648 1.00 0.26 O ATOM 536 CB ARG A 37 -10.088 1.167 4.392 1.00 0.34 C ATOM 537 CG ARG A 37 -9.705 2.360 5.269 1.00 0.56 C ATOM 538 CD ARG A 37 -10.216 2.118 6.689 1.00 1.00 C ATOM 539 NE ARG A 37 -9.586 3.114 7.605 1.00 1.69 N ATOM 540 CZ ARG A 37 -10.071 3.286 8.808 1.00 2.25 C ATOM 541 NH1 ARG A 37 -11.250 2.800 9.098 1.00 2.85 N ATOM 542 NH2 ARG A 37 -9.358 3.940 9.683 1.00 2.81 N ATOM 0 H ARG A 37 -10.035 0.200 1.389 1.00 0.33 H new ATOM 0 HA ARG A 37 -11.103 2.388 2.914 1.00 0.32 H new ATOM 0 HB2 ARG A 37 -10.994 0.697 4.775 1.00 0.34 H new ATOM 0 HB3 ARG A 37 -9.301 0.413 4.421 1.00 0.34 H new ATOM 0 HG2 ARG A 37 -8.623 2.491 5.275 1.00 0.56 H new ATOM 0 HG3 ARG A 37 -10.134 3.277 4.866 1.00 0.56 H new ATOM 0 HD2 ARG A 37 -11.302 2.211 6.720 1.00 1.00 H new ATOM 0 HD3 ARG A 37 -9.974 1.105 7.009 1.00 1.00 H new ATOM 0 HE ARG A 37 -8.781 3.658 7.295 1.00 1.69 H new ATOM 0 HH11 ARG A 37 -11.781 2.293 8.390 1.00 2.85 H new ATOM 0 HH12 ARG A 37 -11.639 2.928 10.032 1.00 2.85 H new ATOM 0 HH21 ARG A 37 -8.442 4.306 9.423 1.00 2.81 H new ATOM 0 HH22 ARG A 37 -9.717 4.086 10.627 1.00 2.81 H new ATOM 556 N CYS A 38 -8.747 3.482 2.836 1.00 0.31 N ATOM 557 CA CYS A 38 -7.483 4.155 2.397 1.00 0.30 C ATOM 558 C CYS A 38 -6.270 3.319 2.822 1.00 0.31 C ATOM 559 O CYS A 38 -6.194 2.866 3.948 1.00 0.38 O ATOM 560 CB CYS A 38 -7.392 5.536 3.050 1.00 0.35 C ATOM 561 SG CYS A 38 -8.091 6.940 2.146 1.00 0.34 S ATOM 0 H CYS A 38 -9.344 4.033 3.452 1.00 0.31 H new ATOM 0 HA CYS A 38 -7.490 4.255 1.312 1.00 0.30 H new ATOM 0 HB2 CYS A 38 -7.886 5.482 4.020 1.00 0.35 H new ATOM 0 HB3 CYS A 38 -6.340 5.749 3.240 1.00 0.35 H new ATOM 566 N GLU A 39 -5.344 3.127 1.917 1.00 0.28 N ATOM 567 CA GLU A 39 -4.138 2.320 2.277 1.00 0.32 C ATOM 568 C GLU A 39 -3.122 2.309 1.128 1.00 0.29 C ATOM 569 O GLU A 39 -3.278 3.009 0.148 1.00 0.30 O ATOM 570 CB GLU A 39 -4.566 0.889 2.595 1.00 0.35 C ATOM 571 CG GLU A 39 -4.122 0.538 4.018 1.00 0.51 C ATOM 572 CD GLU A 39 -4.605 -0.870 4.368 1.00 1.05 C ATOM 573 OE1 GLU A 39 -4.004 -1.795 3.845 1.00 1.69 O ATOM 574 OE2 GLU A 39 -5.547 -0.944 5.140 1.00 1.87 O ATOM 0 H GLU A 39 -5.368 3.486 0.963 1.00 0.28 H new ATOM 0 HA GLU A 39 -3.664 2.771 3.149 1.00 0.32 H new ATOM 0 HB2 GLU A 39 -5.648 0.791 2.504 1.00 0.35 H new ATOM 0 HB3 GLU A 39 -4.122 0.196 1.881 1.00 0.35 H new ATOM 0 HG2 GLU A 39 -3.036 0.592 4.096 1.00 0.51 H new ATOM 0 HG3 GLU A 39 -4.528 1.260 4.726 1.00 0.51 H new ATOM 581 N CYS A 40 -2.105 1.505 1.280 1.00 0.31 N ATOM 582 CA CYS A 40 -1.051 1.428 0.223 1.00 0.30 C ATOM 583 C CYS A 40 -1.589 0.735 -1.039 1.00 0.29 C ATOM 584 O CYS A 40 -2.610 0.077 -1.001 1.00 0.33 O ATOM 585 CB CYS A 40 0.131 0.642 0.774 1.00 0.33 C ATOM 586 SG CYS A 40 1.769 1.061 0.143 1.00 0.34 S ATOM 0 H CYS A 40 -1.957 0.899 2.087 1.00 0.31 H new ATOM 0 HA CYS A 40 -0.743 2.437 -0.050 1.00 0.30 H new ATOM 0 HB2 CYS A 40 0.144 0.767 1.857 1.00 0.33 H new ATOM 0 HB3 CYS A 40 -0.046 -0.415 0.578 1.00 0.33 H new ATOM 591 N ILE A 41 -0.879 0.901 -2.134 1.00 0.27 N ATOM 592 CA ILE A 41 -1.333 0.273 -3.420 1.00 0.28 C ATOM 593 C ILE A 41 -0.138 -0.328 -4.180 1.00 0.29 C ATOM 594 O ILE A 41 0.695 0.391 -4.696 1.00 0.26 O ATOM 595 CB ILE A 41 -1.977 1.347 -4.303 1.00 0.27 C ATOM 596 CG1 ILE A 41 -3.046 2.102 -3.508 1.00 0.30 C ATOM 597 CG2 ILE A 41 -2.625 0.680 -5.518 1.00 0.30 C ATOM 598 CD1 ILE A 41 -2.425 3.380 -2.936 1.00 0.30 C ATOM 0 H ILE A 41 -0.014 1.438 -2.193 1.00 0.27 H new ATOM 0 HA ILE A 41 -2.047 -0.517 -3.188 1.00 0.28 H new ATOM 0 HB ILE A 41 -1.211 2.050 -4.632 1.00 0.27 H new ATOM 0 HG12 ILE A 41 -3.891 2.348 -4.151 1.00 0.30 H new ATOM 0 HG13 ILE A 41 -3.430 1.476 -2.703 1.00 0.30 H new ATOM 0 HG21 ILE A 41 -3.084 1.441 -6.149 1.00 0.30 H new ATOM 0 HG22 ILE A 41 -1.865 0.146 -6.088 1.00 0.30 H new ATOM 0 HG23 ILE A 41 -3.388 -0.023 -5.183 1.00 0.30 H new ATOM 0 HD11 ILE A 41 -3.177 3.927 -2.367 1.00 0.30 H new ATOM 0 HD12 ILE A 41 -1.594 3.119 -2.281 1.00 0.30 H new ATOM 0 HD13 ILE A 41 -2.062 4.005 -3.752 1.00 0.30 H new ATOM 610 N ALA A 42 -0.086 -1.631 -4.249 1.00 0.34 N ATOM 611 CA ALA A 42 1.048 -2.280 -4.981 1.00 0.37 C ATOM 612 C ALA A 42 0.830 -2.171 -6.494 1.00 0.37 C ATOM 613 O ALA A 42 1.760 -1.947 -7.245 1.00 0.37 O ATOM 614 CB ALA A 42 1.123 -3.758 -4.592 1.00 0.45 C ATOM 0 H ALA A 42 -0.767 -2.269 -3.838 1.00 0.34 H new ATOM 0 HA ALA A 42 1.977 -1.776 -4.714 1.00 0.37 H new ATOM 0 HB1 ALA A 42 1.948 -4.233 -5.124 1.00 0.45 H new ATOM 0 HB2 ALA A 42 1.286 -3.844 -3.518 1.00 0.45 H new ATOM 0 HB3 ALA A 42 0.188 -4.252 -4.857 1.00 0.45 H new ATOM 620 N SER A 43 -0.398 -2.325 -6.905 1.00 0.39 N ATOM 621 CA SER A 43 -0.703 -2.251 -8.364 1.00 0.42 C ATOM 622 C SER A 43 -0.233 -0.917 -8.952 1.00 0.37 C ATOM 623 O SER A 43 -0.197 -0.751 -10.156 1.00 0.41 O ATOM 624 CB SER A 43 -2.212 -2.389 -8.562 1.00 0.48 C ATOM 625 OG SER A 43 -2.343 -2.934 -9.868 1.00 1.49 O ATOM 0 H SER A 43 -1.200 -2.498 -6.299 1.00 0.39 H new ATOM 0 HA SER A 43 -0.178 -3.057 -8.876 1.00 0.42 H new ATOM 0 HB2 SER A 43 -2.654 -3.044 -7.811 1.00 0.48 H new ATOM 0 HB3 SER A 43 -2.714 -1.425 -8.480 1.00 0.48 H new ATOM 0 HG SER A 43 -1.708 -2.495 -10.471 1.00 1.49 H new ATOM 631 N ALA A 44 0.119 0.004 -8.094 1.00 0.32 N ATOM 632 CA ALA A 44 0.585 1.334 -8.599 1.00 0.31 C ATOM 633 C ALA A 44 2.114 1.408 -8.578 1.00 0.31 C ATOM 634 O ALA A 44 2.725 1.904 -9.504 1.00 0.36 O ATOM 635 CB ALA A 44 0.013 2.434 -7.712 1.00 0.31 C ATOM 0 H ALA A 44 0.106 -0.102 -7.080 1.00 0.32 H new ATOM 0 HA ALA A 44 0.242 1.464 -9.625 1.00 0.31 H new ATOM 0 HB1 ALA A 44 0.349 3.405 -8.075 1.00 0.31 H new ATOM 0 HB2 ALA A 44 -1.076 2.393 -7.739 1.00 0.31 H new ATOM 0 HB3 ALA A 44 0.356 2.291 -6.687 1.00 0.31 H new ATOM 641 N GLY A 45 2.696 0.909 -7.518 1.00 0.29 N ATOM 642 CA GLY A 45 4.188 0.941 -7.407 1.00 0.33 C ATOM 643 C GLY A 45 4.619 1.423 -6.018 1.00 0.31 C ATOM 644 O GLY A 45 5.736 1.871 -5.834 1.00 0.37 O ATOM 0 H GLY A 45 2.209 0.484 -6.729 1.00 0.29 H new ATOM 0 HA2 GLY A 45 4.593 -0.054 -7.594 1.00 0.33 H new ATOM 0 HA3 GLY A 45 4.600 1.601 -8.170 1.00 0.33 H new ATOM 648 N PHE A 46 3.728 1.327 -5.069 1.00 0.28 N ATOM 649 CA PHE A 46 4.078 1.772 -3.687 1.00 0.28 C ATOM 650 C PHE A 46 4.557 0.576 -2.859 1.00 0.27 C ATOM 651 O PHE A 46 3.993 -0.498 -2.938 1.00 0.39 O ATOM 652 CB PHE A 46 2.841 2.380 -3.026 1.00 0.31 C ATOM 653 CG PHE A 46 2.497 3.711 -3.700 1.00 0.31 C ATOM 654 CD1 PHE A 46 3.135 4.879 -3.317 1.00 0.32 C ATOM 655 CD2 PHE A 46 1.543 3.765 -4.701 1.00 0.38 C ATOM 656 CE1 PHE A 46 2.822 6.078 -3.926 1.00 0.35 C ATOM 657 CE2 PHE A 46 1.232 4.966 -5.306 1.00 0.40 C ATOM 658 CZ PHE A 46 1.871 6.120 -4.919 1.00 0.38 C ATOM 0 H PHE A 46 2.782 0.964 -5.187 1.00 0.28 H new ATOM 0 HA PHE A 46 4.874 2.514 -3.739 1.00 0.28 H new ATOM 0 HB2 PHE A 46 1.999 1.692 -3.106 1.00 0.31 H new ATOM 0 HB3 PHE A 46 3.025 2.536 -1.963 1.00 0.31 H new ATOM 0 HD1 PHE A 46 3.882 4.852 -2.537 1.00 0.32 H new ATOM 0 HD2 PHE A 46 1.039 2.862 -5.011 1.00 0.38 H new ATOM 0 HE1 PHE A 46 3.325 6.984 -3.622 1.00 0.35 H new ATOM 0 HE2 PHE A 46 0.485 4.999 -6.085 1.00 0.40 H new ATOM 0 HZ PHE A 46 1.627 7.059 -5.394 1.00 0.38 H new ATOM 668 N VAL A 47 5.592 0.791 -2.081 1.00 0.25 N ATOM 669 CA VAL A 47 6.128 -0.323 -1.229 1.00 0.26 C ATOM 670 C VAL A 47 6.056 0.065 0.245 1.00 0.29 C ATOM 671 O VAL A 47 5.881 1.221 0.574 1.00 0.32 O ATOM 672 CB VAL A 47 7.578 -0.597 -1.609 1.00 0.24 C ATOM 673 CG1 VAL A 47 7.633 -1.093 -3.048 1.00 0.39 C ATOM 674 CG2 VAL A 47 8.388 0.694 -1.490 1.00 0.34 C ATOM 0 H VAL A 47 6.086 1.680 -1.998 1.00 0.25 H new ATOM 0 HA VAL A 47 5.528 -1.218 -1.393 1.00 0.26 H new ATOM 0 HB VAL A 47 7.995 -1.352 -0.942 1.00 0.24 H new ATOM 0 HG11 VAL A 47 8.668 -1.291 -3.325 1.00 0.39 H new ATOM 0 HG12 VAL A 47 7.051 -2.010 -3.139 1.00 0.39 H new ATOM 0 HG13 VAL A 47 7.219 -0.333 -3.711 1.00 0.39 H new ATOM 0 HG21 VAL A 47 9.425 0.499 -1.762 1.00 0.34 H new ATOM 0 HG22 VAL A 47 7.973 1.447 -2.160 1.00 0.34 H new ATOM 0 HG23 VAL A 47 8.344 1.058 -0.463 1.00 0.34 H new ATOM 684 N ARG A 48 6.199 -0.913 1.102 1.00 0.32 N ATOM 685 CA ARG A 48 6.138 -0.624 2.566 1.00 0.36 C ATOM 686 C ARG A 48 7.539 -0.668 3.182 1.00 0.35 C ATOM 687 O ARG A 48 8.219 -1.674 3.123 1.00 0.43 O ATOM 688 CB ARG A 48 5.234 -1.655 3.242 1.00 0.46 C ATOM 689 CG ARG A 48 3.868 -1.642 2.541 1.00 0.61 C ATOM 690 CD ARG A 48 2.967 -2.740 3.122 1.00 0.73 C ATOM 691 NE ARG A 48 3.260 -2.913 4.580 1.00 1.47 N ATOM 692 CZ ARG A 48 2.311 -3.309 5.393 1.00 1.94 C ATOM 693 NH1 ARG A 48 1.155 -3.676 4.900 1.00 2.61 N ATOM 694 NH2 ARG A 48 2.553 -3.330 6.674 1.00 2.35 N ATOM 0 H ARG A 48 6.354 -1.890 0.855 1.00 0.32 H new ATOM 0 HA ARG A 48 5.731 0.376 2.717 1.00 0.36 H new ATOM 0 HB2 ARG A 48 5.681 -2.647 3.182 1.00 0.46 H new ATOM 0 HB3 ARG A 48 5.119 -1.421 4.300 1.00 0.46 H new ATOM 0 HG2 ARG A 48 3.395 -0.668 2.667 1.00 0.61 H new ATOM 0 HG3 ARG A 48 3.999 -1.797 1.470 1.00 0.61 H new ATOM 0 HD2 ARG A 48 1.919 -2.477 2.980 1.00 0.73 H new ATOM 0 HD3 ARG A 48 3.134 -3.679 2.594 1.00 0.73 H new ATOM 0 HE ARG A 48 4.195 -2.723 4.940 1.00 1.47 H new ATOM 0 HH11 ARG A 48 1.000 -3.652 3.892 1.00 2.61 H new ATOM 0 HH12 ARG A 48 0.410 -3.986 5.524 1.00 2.61 H new ATOM 0 HH21 ARG A 48 3.466 -3.042 7.025 1.00 2.35 H new ATOM 0 HH22 ARG A 48 1.829 -3.635 7.325 1.00 2.35 H new ATOM 708 N ASP A 49 7.938 0.434 3.762 1.00 0.39 N ATOM 709 CA ASP A 49 9.289 0.493 4.389 1.00 0.45 C ATOM 710 C ASP A 49 9.314 -0.343 5.665 1.00 0.50 C ATOM 711 O ASP A 49 8.304 -0.493 6.329 1.00 0.52 O ATOM 712 CB ASP A 49 9.619 1.941 4.732 1.00 0.51 C ATOM 713 CG ASP A 49 11.137 2.115 4.790 1.00 0.59 C ATOM 714 OD1 ASP A 49 11.685 1.738 5.814 1.00 0.69 O ATOM 715 OD2 ASP A 49 11.663 2.614 3.809 1.00 0.63 O ATOM 0 H ASP A 49 7.389 1.291 3.828 1.00 0.39 H new ATOM 0 HA ASP A 49 10.025 0.097 3.689 1.00 0.45 H new ATOM 0 HB2 ASP A 49 9.193 2.610 3.984 1.00 0.51 H new ATOM 0 HB3 ASP A 49 9.174 2.210 5.690 1.00 0.51 H new ATOM 720 N ALA A 50 10.471 -0.854 5.989 1.00 0.55 N ATOM 721 CA ALA A 50 10.592 -1.688 7.216 1.00 0.62 C ATOM 722 C ALA A 50 9.865 -1.013 8.374 1.00 0.65 C ATOM 723 O ALA A 50 9.448 -1.660 9.314 1.00 0.71 O ATOM 724 CB ALA A 50 12.070 -1.850 7.566 1.00 0.69 C ATOM 0 H ALA A 50 11.334 -0.730 5.459 1.00 0.55 H new ATOM 0 HA ALA A 50 10.145 -2.666 7.037 1.00 0.62 H new ATOM 0 HB1 ALA A 50 12.166 -2.460 8.464 1.00 0.69 H new ATOM 0 HB2 ALA A 50 12.588 -2.336 6.740 1.00 0.69 H new ATOM 0 HB3 ALA A 50 12.511 -0.869 7.744 1.00 0.69 H new ATOM 730 N GLN A 51 9.732 0.279 8.282 1.00 0.63 N ATOM 731 CA GLN A 51 9.031 1.019 9.368 1.00 0.67 C ATOM 732 C GLN A 51 7.519 0.957 9.141 1.00 0.66 C ATOM 733 O GLN A 51 6.779 1.785 9.633 1.00 0.70 O ATOM 734 CB GLN A 51 9.490 2.476 9.359 1.00 0.69 C ATOM 735 CG GLN A 51 11.003 2.528 9.575 1.00 0.81 C ATOM 736 CD GLN A 51 11.399 3.929 10.045 1.00 1.55 C ATOM 737 OE1 GLN A 51 10.863 4.922 9.593 1.00 2.33 O ATOM 738 NE2 GLN A 51 12.332 4.054 10.950 1.00 2.25 N ATOM 0 H GLN A 51 10.074 0.851 7.510 1.00 0.63 H new ATOM 0 HA GLN A 51 9.267 0.565 10.330 1.00 0.67 H new ATOM 0 HB2 GLN A 51 9.230 2.946 8.411 1.00 0.69 H new ATOM 0 HB3 GLN A 51 8.979 3.036 10.143 1.00 0.69 H new ATOM 0 HG2 GLN A 51 11.302 1.786 10.315 1.00 0.81 H new ATOM 0 HG3 GLN A 51 11.523 2.282 8.649 1.00 0.81 H new ATOM 0 HE21 GLN A 51 12.785 3.224 11.333 1.00 2.25 H new ATOM 0 HE22 GLN A 51 12.607 4.981 11.274 1.00 2.25 H new ATOM 747 N GLY A 52 7.095 -0.030 8.399 1.00 0.63 N ATOM 748 CA GLY A 52 5.642 -0.161 8.121 1.00 0.66 C ATOM 749 C GLY A 52 5.104 1.148 7.551 1.00 0.63 C ATOM 750 O GLY A 52 4.011 1.567 7.879 1.00 0.69 O ATOM 0 H GLY A 52 7.689 -0.744 7.978 1.00 0.63 H new ATOM 0 HA2 GLY A 52 5.469 -0.974 7.415 1.00 0.66 H new ATOM 0 HA3 GLY A 52 5.109 -0.416 9.037 1.00 0.66 H new ATOM 754 N ASN A 53 5.892 1.766 6.702 1.00 0.56 N ATOM 755 CA ASN A 53 5.454 3.069 6.094 1.00 0.55 C ATOM 756 C ASN A 53 5.322 2.938 4.574 1.00 0.50 C ATOM 757 O ASN A 53 6.274 2.628 3.891 1.00 0.64 O ATOM 758 CB ASN A 53 6.491 4.142 6.419 1.00 0.60 C ATOM 759 CG ASN A 53 6.262 4.651 7.843 1.00 0.69 C ATOM 760 OD1 ASN A 53 5.514 5.582 8.069 1.00 0.83 O ATOM 761 ND2 ASN A 53 6.885 4.070 8.830 1.00 0.70 N ATOM 0 H ASN A 53 6.809 1.432 6.405 1.00 0.56 H new ATOM 0 HA ASN A 53 4.483 3.343 6.506 1.00 0.55 H new ATOM 0 HB2 ASN A 53 7.497 3.733 6.324 1.00 0.60 H new ATOM 0 HB3 ASN A 53 6.414 4.966 5.709 1.00 0.60 H new ATOM 0 HD21 ASN A 53 6.743 4.397 9.786 1.00 0.70 H new ATOM 0 HD22 ASN A 53 7.514 3.288 8.646 1.00 0.70 H new ATOM 768 N CYS A 54 4.140 3.187 4.075 1.00 0.36 N ATOM 769 CA CYS A 54 3.931 3.077 2.600 1.00 0.33 C ATOM 770 C CYS A 54 4.583 4.256 1.877 1.00 0.30 C ATOM 771 O CYS A 54 4.282 5.401 2.151 1.00 0.33 O ATOM 772 CB CYS A 54 2.437 3.068 2.301 1.00 0.39 C ATOM 773 SG CYS A 54 1.952 3.026 0.559 1.00 0.39 S ATOM 0 H CYS A 54 3.319 3.459 4.616 1.00 0.36 H new ATOM 0 HA CYS A 54 4.388 2.152 2.249 1.00 0.33 H new ATOM 0 HB2 CYS A 54 1.997 2.203 2.797 1.00 0.39 H new ATOM 0 HB3 CYS A 54 1.995 3.955 2.755 1.00 0.39 H new ATOM 778 N ILE A 55 5.461 3.949 0.961 1.00 0.28 N ATOM 779 CA ILE A 55 6.143 5.036 0.204 1.00 0.27 C ATOM 780 C ILE A 55 6.479 4.565 -1.215 1.00 0.25 C ATOM 781 O ILE A 55 6.657 3.388 -1.455 1.00 0.25 O ATOM 782 CB ILE A 55 7.434 5.422 0.929 1.00 0.30 C ATOM 783 CG1 ILE A 55 8.321 4.179 1.080 1.00 0.33 C ATOM 784 CG2 ILE A 55 7.091 5.969 2.314 1.00 0.35 C ATOM 785 CD1 ILE A 55 9.601 4.558 1.831 1.00 0.37 C ATOM 0 H ILE A 55 5.734 3.000 0.706 1.00 0.28 H new ATOM 0 HA ILE A 55 5.478 5.898 0.143 1.00 0.27 H new ATOM 0 HB ILE A 55 7.963 6.183 0.355 1.00 0.30 H new ATOM 0 HG12 ILE A 55 7.785 3.400 1.622 1.00 0.33 H new ATOM 0 HG13 ILE A 55 8.568 3.773 0.099 1.00 0.33 H new ATOM 0 HG21 ILE A 55 8.009 6.245 2.834 1.00 0.35 H new ATOM 0 HG22 ILE A 55 6.454 6.847 2.211 1.00 0.35 H new ATOM 0 HG23 ILE A 55 6.565 5.205 2.887 1.00 0.35 H new ATOM 0 HD11 ILE A 55 10.233 3.677 1.940 1.00 0.37 H new ATOM 0 HD12 ILE A 55 10.138 5.323 1.271 1.00 0.37 H new ATOM 0 HD13 ILE A 55 9.343 4.944 2.817 1.00 0.37 H new ATOM 797 N LYS A 56 6.556 5.495 -2.122 1.00 0.27 N ATOM 798 CA LYS A 56 6.888 5.123 -3.532 1.00 0.28 C ATOM 799 C LYS A 56 8.080 4.160 -3.555 1.00 0.27 C ATOM 800 O LYS A 56 8.832 4.077 -2.604 1.00 0.29 O ATOM 801 CB LYS A 56 7.273 6.383 -4.314 1.00 0.32 C ATOM 802 CG LYS A 56 6.138 7.421 -4.224 1.00 0.49 C ATOM 803 CD LYS A 56 6.635 8.811 -4.724 1.00 0.50 C ATOM 804 CE LYS A 56 6.202 9.051 -6.185 1.00 1.46 C ATOM 805 NZ LYS A 56 4.921 9.434 -5.519 1.00 2.17 N ATOM 0 H LYS A 56 6.406 6.490 -1.955 1.00 0.27 H new ATOM 0 HA LYS A 56 6.018 4.646 -3.982 1.00 0.28 H new ATOM 0 HB2 LYS A 56 8.195 6.803 -3.913 1.00 0.32 H new ATOM 0 HB3 LYS A 56 7.465 6.130 -5.357 1.00 0.32 H new ATOM 0 HG2 LYS A 56 5.288 7.094 -4.823 1.00 0.49 H new ATOM 0 HG3 LYS A 56 5.790 7.501 -3.194 1.00 0.49 H new ATOM 0 HD2 LYS A 56 6.232 9.598 -4.086 1.00 0.50 H new ATOM 0 HD3 LYS A 56 7.721 8.863 -4.648 1.00 0.50 H new ATOM 0 HE2 LYS A 56 6.726 9.837 -6.728 1.00 1.46 H new ATOM 0 HE3 LYS A 56 6.173 8.178 -6.837 1.00 1.46 H new ATOM 0 HZ1 LYS A 56 4.192 8.724 -5.735 1.00 2.17 H new ATOM 0 HZ2 LYS A 56 5.065 9.481 -4.490 1.00 2.17 H new ATOM 0 HZ3 LYS A 56 4.613 10.364 -5.868 1.00 2.17 H new ATOM 819 N PHE A 57 8.229 3.452 -4.643 1.00 0.27 N ATOM 820 CA PHE A 57 9.387 2.517 -4.748 1.00 0.28 C ATOM 821 C PHE A 57 10.681 3.336 -4.822 1.00 0.30 C ATOM 822 O PHE A 57 11.705 2.932 -4.325 1.00 0.34 O ATOM 823 CB PHE A 57 9.241 1.673 -6.018 1.00 0.32 C ATOM 824 CG PHE A 57 9.655 0.220 -5.734 1.00 0.35 C ATOM 825 CD1 PHE A 57 10.911 -0.070 -5.226 1.00 0.38 C ATOM 826 CD2 PHE A 57 8.778 -0.822 -5.984 1.00 0.44 C ATOM 827 CE1 PHE A 57 11.279 -1.375 -4.973 1.00 0.46 C ATOM 828 CE2 PHE A 57 9.152 -2.127 -5.730 1.00 0.51 C ATOM 829 CZ PHE A 57 10.399 -2.401 -5.225 1.00 0.51 C ATOM 0 H PHE A 57 7.609 3.479 -5.453 1.00 0.27 H new ATOM 0 HA PHE A 57 9.417 1.860 -3.879 1.00 0.28 H new ATOM 0 HB2 PHE A 57 8.209 1.704 -6.369 1.00 0.32 H new ATOM 0 HB3 PHE A 57 9.860 2.088 -6.813 1.00 0.32 H new ATOM 0 HD1 PHE A 57 11.607 0.732 -5.027 1.00 0.38 H new ATOM 0 HD2 PHE A 57 7.795 -0.613 -6.380 1.00 0.44 H new ATOM 0 HE1 PHE A 57 12.260 -1.591 -4.576 1.00 0.46 H new ATOM 0 HE2 PHE A 57 8.462 -2.934 -5.929 1.00 0.51 H new ATOM 0 HZ PHE A 57 10.689 -3.422 -5.026 1.00 0.51 H new ATOM 839 N GLU A 58 10.594 4.482 -5.439 1.00 0.32 N ATOM 840 CA GLU A 58 11.804 5.350 -5.560 1.00 0.37 C ATOM 841 C GLU A 58 12.219 5.884 -4.183 1.00 0.37 C ATOM 842 O GLU A 58 13.368 6.217 -3.965 1.00 0.44 O ATOM 843 CB GLU A 58 11.482 6.524 -6.481 1.00 0.43 C ATOM 844 CG GLU A 58 12.320 6.411 -7.755 1.00 1.17 C ATOM 845 CD GLU A 58 11.869 7.481 -8.752 1.00 1.83 C ATOM 846 OE1 GLU A 58 10.665 7.645 -8.861 1.00 2.50 O ATOM 847 OE2 GLU A 58 12.754 8.075 -9.346 1.00 2.33 O ATOM 0 H GLU A 58 9.744 4.855 -5.863 1.00 0.32 H new ATOM 0 HA GLU A 58 12.625 4.763 -5.971 1.00 0.37 H new ATOM 0 HB2 GLU A 58 10.421 6.526 -6.729 1.00 0.43 H new ATOM 0 HB3 GLU A 58 11.693 7.466 -5.975 1.00 0.43 H new ATOM 0 HG2 GLU A 58 13.377 6.537 -7.521 1.00 1.17 H new ATOM 0 HG3 GLU A 58 12.207 5.419 -8.192 1.00 1.17 H new ATOM 854 N ASP A 59 11.276 5.954 -3.285 1.00 0.35 N ATOM 855 CA ASP A 59 11.597 6.472 -1.921 1.00 0.38 C ATOM 856 C ASP A 59 12.193 5.357 -1.057 1.00 0.42 C ATOM 857 O ASP A 59 12.247 5.466 0.151 1.00 0.54 O ATOM 858 CB ASP A 59 10.315 6.987 -1.272 1.00 0.42 C ATOM 859 CG ASP A 59 9.874 8.273 -1.972 1.00 0.58 C ATOM 860 OD1 ASP A 59 10.529 8.613 -2.944 1.00 1.26 O ATOM 861 OD2 ASP A 59 8.904 8.842 -1.498 1.00 1.22 O ATOM 0 H ASP A 59 10.305 5.678 -3.432 1.00 0.35 H new ATOM 0 HA ASP A 59 12.325 7.279 -2.005 1.00 0.38 H new ATOM 0 HB2 ASP A 59 9.530 6.234 -1.343 1.00 0.42 H new ATOM 0 HB3 ASP A 59 10.481 7.176 -0.211 1.00 0.42 H new ATOM 866 N CYS A 60 12.628 4.306 -1.696 1.00 0.40 N ATOM 867 CA CYS A 60 13.221 3.174 -0.925 1.00 0.50 C ATOM 868 C CYS A 60 14.630 3.549 -0.425 1.00 0.70 C ATOM 869 O CYS A 60 15.254 4.444 -0.960 1.00 0.78 O ATOM 870 CB CYS A 60 13.344 1.964 -1.844 1.00 0.41 C ATOM 871 SG CYS A 60 12.055 0.712 -1.756 1.00 0.55 S ATOM 0 H CYS A 60 12.600 4.181 -2.708 1.00 0.40 H new ATOM 0 HA CYS A 60 12.580 2.951 -0.072 1.00 0.50 H new ATOM 0 HB2 CYS A 60 13.390 2.326 -2.871 1.00 0.41 H new ATOM 0 HB3 CYS A 60 14.297 1.479 -1.634 1.00 0.41 H new ATOM 876 N PRO A 61 15.111 2.854 0.600 1.00 0.85 N ATOM 877 CA PRO A 61 16.455 3.111 1.118 1.00 1.08 C ATOM 878 C PRO A 61 17.490 2.873 0.012 1.00 1.10 C ATOM 879 O PRO A 61 17.278 2.062 -0.868 1.00 1.02 O ATOM 880 CB PRO A 61 16.652 2.103 2.258 1.00 1.19 C ATOM 881 CG PRO A 61 15.364 1.226 2.329 1.00 1.08 C ATOM 882 CD PRO A 61 14.362 1.797 1.311 1.00 0.87 C ATOM 0 HA PRO A 61 16.575 4.138 1.464 1.00 1.08 H new ATOM 0 HB2 PRO A 61 17.530 1.483 2.075 1.00 1.19 H new ATOM 0 HB3 PRO A 61 16.818 2.620 3.203 1.00 1.19 H new ATOM 0 HG2 PRO A 61 15.595 0.186 2.099 1.00 1.08 H new ATOM 0 HG3 PRO A 61 14.942 1.244 3.334 1.00 1.08 H new ATOM 0 HD2 PRO A 61 14.014 1.027 0.623 1.00 0.87 H new ATOM 0 HD3 PRO A 61 13.480 2.202 1.808 1.00 0.87 H new ATOM 890 N LYS A 62 18.579 3.584 0.074 1.00 1.37 N ATOM 891 CA LYS A 62 19.630 3.405 -0.976 1.00 1.49 C ATOM 892 C LYS A 62 19.857 1.914 -1.248 1.00 1.78 C ATOM 893 O LYS A 62 19.459 1.492 -2.322 1.00 2.09 O ATOM 894 CB LYS A 62 20.939 4.038 -0.503 1.00 1.98 C ATOM 895 CG LYS A 62 20.716 4.734 0.841 1.00 2.39 C ATOM 896 CD LYS A 62 22.029 5.369 1.299 1.00 2.97 C ATOM 897 CE LYS A 62 21.790 6.121 2.608 1.00 3.51 C ATOM 898 NZ LYS A 62 21.975 7.586 2.409 1.00 4.23 N ATOM 899 OXT LYS A 62 20.416 1.281 -0.367 1.00 2.26 O ATOM 0 H LYS A 62 18.790 4.274 0.795 1.00 1.37 H new ATOM 0 HA LYS A 62 19.297 3.889 -1.894 1.00 1.49 H new ATOM 0 HB2 LYS A 62 21.710 3.274 -0.405 1.00 1.98 H new ATOM 0 HB3 LYS A 62 21.295 4.756 -1.241 1.00 1.98 H new ATOM 0 HG2 LYS A 62 19.943 5.496 0.746 1.00 2.39 H new ATOM 0 HG3 LYS A 62 20.367 4.016 1.583 1.00 2.39 H new ATOM 0 HD2 LYS A 62 22.789 4.601 1.440 1.00 2.97 H new ATOM 0 HD3 LYS A 62 22.403 6.052 0.536 1.00 2.97 H new ATOM 0 HE2 LYS A 62 20.781 5.922 2.970 1.00 3.51 H new ATOM 0 HE3 LYS A 62 22.480 5.762 3.372 1.00 3.51 H new ATOM 0 HZ1 LYS A 62 21.809 8.082 3.308 1.00 4.23 H new ATOM 0 HZ2 LYS A 62 22.945 7.772 2.085 1.00 4.23 H new ATOM 0 HZ3 LYS A 62 21.300 7.927 1.695 1.00 4.23 H new TER 913 LYS A 62 CONECT 70 561 CONECT 236 477 CONECT 260 414 CONECT 306 871 CONECT 414 260 CONECT 477 236 CONECT 561 70 CONECT 586 773 CONECT 773 586 CONECT 871 306 END