USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 181 hydrogens (0 hets) HEADER CELL INVASION 08-SEP-14 2MUE TITLE STRUCTURE IMMUNOGENICITY AND PROTECTIVITY RELATIONSHIP FOR THE 1585 TITLE 2 MALARIAL PEPTIDE AND ITS SUBSTITUTION ANALOGUES COMPND MOL_ID: 1; COMPND 2 MOLECULE: MEROZOITE SURFACE PROTEIN 1; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: 1585 MALARIAL PEPTIDE (UNP RESIDUES 1282-1301); COMPND 5 SYNONYM: MEROZOITE SURFACE ANTIGENS, PMMSA, P195; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1 KEYWDS MALARIA, IMMUNOGENICITY, CELL INVASION EXPDTA SOLUTION NMR AUTHOR F.ESPEJO,M.CUBILLOS,L.SALAZAR,F.GUZMAN,M.URQUIZA,M.OCAMPO,Y.SILVA, AUTHOR 2 R.RODRIGUEZ,E.LIOY,M.PATARROYO REVDAT 1 08-OCT-14 2MUE 0 JRNL AUTH F.ESPEJO,M.CUBILLOS,L.M.SALAZAR,F.GUZMAN,M.URQUIZA,M.OCAMPO, JRNL AUTH 2 Y.SILVA,R.RODRIGUEZ,E.LIOY,M.E.PATARROYO JRNL TITL STRUCTURE, IMMUNOGENICITY, AND PROTECTIVITY RELATIONSHIP FOR JRNL TITL 2 THE 1585 MALARIAL PEPTIDE AND ITS SUBSTITUTION ANALOGUES. JRNL REF ANGEW.CHEM.INT.ED.ENGL. V. 40 4654 2001 JRNL REFN ISSN 1433-7851 JRNL PMID 12404375 JRNL DOI 10.1002/1521-3773(20011217)40:24<4654::AID-ANIE4654 JRNL DOI 2 >3.0.CO;2-F REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : INSIGHTII REMARK 3 AUTHORS : ACCELRYS SOFTWARE INC. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2MUE COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 09-SEP-14. REMARK 100 THE RCSB ID CODE IS RCSB104056. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 295 REMARK 210 PH : 3.7 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 8 MM TFE, TRIFLUOROETHANOL/WATER REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D DQF-COSY; 2D 1H-1H TOCSY; 2D REMARK 210 1H-1H NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : INSIGHTII REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED REMARK 210 ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 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 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 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 GLU A 1 CD GLU A 1 OE2 0.120 REMARK 500 GLU A 20 CD GLU A 20 OE2 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 ARG A 13 NE - CZ - NH1 ANGL. DEV. = 3.4 DEGREES REMARK 500 LEU A 19 CB - CA - C ANGL. DEV. = 13.3 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 LEU A 3 -73.00 71.00 REMARK 500 TYR A 4 25.25 -148.81 REMARK 500 ARG A 13 -70.85 -59.44 REMARK 500 LYS A 17 73.78 66.33 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 25207 RELATED DB: BMRB DBREF 2MUE A 1 20 UNP P04933 MSP1_PLAFW 1282 1301 SEQRES 1 A 20 GLU VAL LEU TYR LEU LYS PRO LEU ALA GLY VAL TYR ARG SEQRES 2 A 20 SER LEU LYS LYS GLN LEU GLU HELIX 1 1 TYR A 4 LYS A 16 1 13 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.111 X(o=-0.11,f=-0.055) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -11.501 1.136 -4.201 1.00 0.00 N ATOM 2 CA GLU A 1 -10.840 0.929 -2.888 1.00 0.00 C ATOM 3 C GLU A 1 -11.213 -0.363 -2.089 1.00 0.00 C ATOM 4 O GLU A 1 -10.331 -0.937 -1.445 1.00 0.00 O ATOM 5 CB GLU A 1 -10.997 2.252 -2.053 1.00 0.00 C ATOM 6 CG GLU A 1 -12.293 2.496 -1.237 1.00 0.00 C ATOM 7 CD GLU A 1 -13.559 2.721 -2.071 1.00 0.00 C ATOM 8 OE1 GLU A 1 -14.430 1.867 -2.225 1.00 0.00 O ATOM 9 OE2 GLU A 1 -13.602 3.978 -2.620 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.166 2.026 -4.622 1.00 0.00 H new ATOM 0 H2 GLU A 1 -11.270 0.344 -4.835 1.00 0.00 H new ATOM 0 H3 GLU A 1 -12.531 1.183 -4.067 1.00 0.00 H new ATOM 0 HA GLU A 1 -9.791 0.722 -3.099 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -10.160 2.299 -1.356 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -10.884 3.088 -2.743 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -12.457 1.640 -0.582 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -12.141 3.364 -0.596 1.00 0.00 H new ATOM 17 N VAL A 2 -12.497 -0.796 -2.110 1.00 0.00 N ATOM 18 CA VAL A 2 -13.003 -2.025 -1.441 1.00 0.00 C ATOM 19 C VAL A 2 -12.701 -2.021 0.108 1.00 0.00 C ATOM 20 O VAL A 2 -11.959 -2.892 0.572 1.00 0.00 O ATOM 21 CB VAL A 2 -12.602 -3.318 -2.223 1.00 0.00 C ATOM 22 CG1 VAL A 2 -13.407 -4.541 -1.742 1.00 0.00 C ATOM 23 CG2 VAL A 2 -12.742 -3.273 -3.769 1.00 0.00 C ATOM 0 H VAL A 2 -13.230 -0.289 -2.605 1.00 0.00 H new ATOM 0 HA VAL A 2 -14.092 -2.027 -1.485 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.538 -3.394 -1.999 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -13.103 -5.422 -2.307 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -13.218 -4.707 -0.681 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -14.471 -4.360 -1.897 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.433 -4.230 -4.190 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.781 -3.078 -4.035 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.111 -2.479 -4.169 1.00 0.00 H new ATOM 33 N LEU A 3 -13.237 -1.046 0.899 1.00 0.00 N ATOM 34 CA LEU A 3 -13.026 -0.927 2.367 1.00 0.00 C ATOM 35 C LEU A 3 -11.586 -0.483 2.762 1.00 0.00 C ATOM 36 O LEU A 3 -11.398 0.656 3.199 1.00 0.00 O ATOM 37 CB LEU A 3 -13.662 -2.119 3.156 1.00 0.00 C ATOM 38 CG LEU A 3 -14.633 -1.707 4.293 1.00 0.00 C ATOM 39 CD1 LEU A 3 -15.410 -2.926 4.828 1.00 0.00 C ATOM 40 CD2 LEU A 3 -13.946 -0.971 5.460 1.00 0.00 C ATOM 0 H LEU A 3 -13.837 -0.311 0.525 1.00 0.00 H new ATOM 0 HA LEU A 3 -13.603 -0.072 2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.199 -2.756 2.453 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.860 -2.721 3.583 1.00 0.00 H new ATOM 0 HG LEU A 3 -15.327 -0.999 3.839 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -16.083 -2.608 5.624 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -15.989 -3.372 4.019 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -14.708 -3.662 5.219 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -14.688 -0.715 6.216 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -13.187 -1.617 5.901 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -13.476 -0.060 5.089 1.00 0.00 H new ATOM 52 N TYR A 4 -10.592 -1.374 2.629 1.00 0.00 N ATOM 53 CA TYR A 4 -9.169 -1.070 2.917 1.00 0.00 C ATOM 54 C TYR A 4 -8.147 -1.865 2.040 1.00 0.00 C ATOM 55 O TYR A 4 -6.984 -1.988 2.440 1.00 0.00 O ATOM 56 CB TYR A 4 -8.870 -1.143 4.467 1.00 0.00 C ATOM 57 CG TYR A 4 -9.027 -2.526 5.141 1.00 0.00 C ATOM 58 CD1 TYR A 4 -8.002 -3.478 5.110 1.00 0.00 C ATOM 59 CD2 TYR A 4 -10.219 -2.833 5.806 1.00 0.00 C ATOM 60 CE1 TYR A 4 -8.171 -4.718 5.721 1.00 0.00 C ATOM 61 CE2 TYR A 4 -10.391 -4.073 6.416 1.00 0.00 C ATOM 62 CZ TYR A 4 -9.366 -5.016 6.373 1.00 0.00 C ATOM 63 OH TYR A 4 -9.532 -6.238 6.976 1.00 0.00 O ATOM 0 H TYR A 4 -10.746 -2.333 2.317 1.00 0.00 H new ATOM 0 HA TYR A 4 -9.010 -0.036 2.610 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -7.850 -0.798 4.633 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -9.531 -0.440 4.974 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -7.073 -3.250 4.609 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -11.013 -2.102 5.847 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -7.376 -5.448 5.690 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -11.317 -4.303 6.922 1.00 0.00 H new ATOM 0 HH TYR A 4 -10.421 -6.283 7.386 1.00 0.00 H new ATOM 73 N LEU A 5 -8.518 -2.329 0.818 1.00 0.00 N ATOM 74 CA LEU A 5 -7.577 -3.050 -0.089 1.00 0.00 C ATOM 75 C LEU A 5 -6.495 -2.067 -0.618 1.00 0.00 C ATOM 76 O LEU A 5 -5.320 -2.227 -0.275 1.00 0.00 O ATOM 77 CB LEU A 5 -8.256 -3.904 -1.196 1.00 0.00 C ATOM 78 CG LEU A 5 -8.945 -5.210 -0.709 1.00 0.00 C ATOM 79 CD1 LEU A 5 -9.688 -5.906 -1.869 1.00 0.00 C ATOM 80 CD2 LEU A 5 -7.988 -6.241 -0.065 1.00 0.00 C ATOM 0 H LEU A 5 -9.458 -2.219 0.437 1.00 0.00 H new ATOM 0 HA LEU A 5 -7.077 -3.812 0.510 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.001 -3.288 -1.700 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.504 -4.167 -1.940 1.00 0.00 H new ATOM 0 HG LEU A 5 -9.637 -4.879 0.065 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -10.162 -6.817 -1.503 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.450 -5.236 -2.267 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.978 -6.157 -2.657 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -8.554 -7.119 0.245 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.229 -6.536 -0.790 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.505 -5.795 0.805 1.00 0.00 H new ATOM 92 N LYS A 6 -6.897 -1.046 -1.403 1.00 0.00 N ATOM 93 CA LYS A 6 -5.970 -0.004 -1.922 1.00 0.00 C ATOM 94 C LYS A 6 -5.372 0.871 -0.758 1.00 0.00 C ATOM 95 O LYS A 6 -4.142 1.000 -0.777 1.00 0.00 O ATOM 96 CB LYS A 6 -6.606 0.835 -3.061 1.00 0.00 C ATOM 97 CG LYS A 6 -6.839 0.064 -4.380 1.00 0.00 C ATOM 98 CD LYS A 6 -7.458 0.950 -5.476 1.00 0.00 C ATOM 99 CE LYS A 6 -7.634 0.210 -6.815 1.00 0.00 C ATOM 100 NZ LYS A 6 -8.272 1.072 -7.825 1.00 0.00 N ATOM 0 H LYS A 6 -7.865 -0.916 -1.697 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.125 -0.517 -2.380 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.561 1.229 -2.713 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.963 1.691 -3.265 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.890 -0.339 -4.735 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.495 -0.786 -4.190 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.428 1.314 -5.137 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -6.826 1.824 -5.630 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.662 -0.122 -7.179 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.239 -0.683 -6.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -8.376 0.545 -8.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.209 1.368 -7.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.681 1.912 -7.988 1.00 0.00 H new ATOM 113 N PRO A 7 -6.110 1.448 0.258 1.00 0.00 N ATOM 114 CA PRO A 7 -5.519 2.224 1.383 1.00 0.00 C ATOM 115 C PRO A 7 -4.290 1.575 2.081 1.00 0.00 C ATOM 116 O PRO A 7 -3.239 2.216 2.137 1.00 0.00 O ATOM 117 CB PRO A 7 -6.701 2.479 2.321 1.00 0.00 C ATOM 118 CG PRO A 7 -7.861 2.629 1.350 1.00 0.00 C ATOM 119 CD PRO A 7 -7.572 1.639 0.219 1.00 0.00 C ATOM 0 HA PRO A 7 -5.066 3.146 1.017 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.856 1.652 3.014 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.556 3.376 2.923 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.811 2.406 1.835 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.928 3.649 0.972 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -8.099 0.697 0.372 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.895 2.032 -0.745 1.00 0.00 H new ATOM 127 N LEU A 8 -4.395 0.310 2.552 1.00 0.00 N ATOM 128 CA LEU A 8 -3.241 -0.396 3.182 1.00 0.00 C ATOM 129 C LEU A 8 -2.116 -0.767 2.163 1.00 0.00 C ATOM 130 O LEU A 8 -0.942 -0.643 2.516 1.00 0.00 O ATOM 131 CB LEU A 8 -3.636 -1.641 4.027 1.00 0.00 C ATOM 132 CG LEU A 8 -4.527 -1.443 5.287 1.00 0.00 C ATOM 133 CD1 LEU A 8 -4.637 -2.770 6.067 1.00 0.00 C ATOM 134 CD2 LEU A 8 -4.045 -0.336 6.249 1.00 0.00 C ATOM 0 H LEU A 8 -5.252 -0.241 2.512 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.839 0.342 3.876 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.151 -2.338 3.366 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.715 -2.127 4.348 1.00 0.00 H new ATOM 0 HG LEU A 8 -5.497 -1.121 4.907 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -5.262 -2.624 6.948 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.083 -3.532 5.428 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.643 -3.093 6.377 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.726 -0.269 7.097 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -3.043 -0.575 6.606 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.025 0.619 5.724 1.00 0.00 H new ATOM 146 N ALA A 9 -2.450 -1.201 0.926 1.00 0.00 N ATOM 147 CA ALA A 9 -1.455 -1.532 -0.123 1.00 0.00 C ATOM 148 C ALA A 9 -0.602 -0.355 -0.697 1.00 0.00 C ATOM 149 O ALA A 9 0.495 -0.622 -1.195 1.00 0.00 O ATOM 150 CB ALA A 9 -2.164 -2.290 -1.261 1.00 0.00 C ATOM 0 H ALA A 9 -3.416 -1.332 0.626 1.00 0.00 H new ATOM 0 HA ALA A 9 -0.711 -2.147 0.384 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.441 -2.538 -2.038 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.604 -3.207 -0.869 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.949 -1.662 -1.683 1.00 0.00 H new ATOM 156 N GLY A 10 -1.086 0.906 -0.664 1.00 0.00 N ATOM 157 CA GLY A 10 -0.313 2.082 -1.144 1.00 0.00 C ATOM 158 C GLY A 10 0.594 2.650 -0.039 1.00 0.00 C ATOM 159 O GLY A 10 1.784 2.882 -0.258 1.00 0.00 O ATOM 0 H GLY A 10 -2.013 1.140 -0.309 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.294 1.794 -2.002 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.001 2.856 -1.485 1.00 0.00 H new ATOM 163 N VAL A 11 -0.017 2.868 1.141 1.00 0.00 N ATOM 164 CA VAL A 11 0.650 3.354 2.383 1.00 0.00 C ATOM 165 C VAL A 11 1.888 2.457 2.737 1.00 0.00 C ATOM 166 O VAL A 11 2.999 2.965 2.895 1.00 0.00 O ATOM 167 CB VAL A 11 -0.420 3.426 3.538 1.00 0.00 C ATOM 168 CG1 VAL A 11 0.175 3.732 4.916 1.00 0.00 C ATOM 169 CG2 VAL A 11 -1.502 4.491 3.259 1.00 0.00 C ATOM 0 H VAL A 11 -1.016 2.709 1.269 1.00 0.00 H new ATOM 0 HA VAL A 11 1.048 4.358 2.235 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.854 2.426 3.555 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.623 3.765 5.658 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.889 2.953 5.185 1.00 0.00 H new ATOM 0 HG13 VAL A 11 0.684 4.696 4.887 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.218 4.506 4.081 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.033 5.471 3.168 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.020 4.249 2.331 1.00 0.00 H new ATOM 179 N TYR A 12 1.656 1.133 2.825 1.00 0.00 N ATOM 180 CA TYR A 12 2.705 0.118 3.100 1.00 0.00 C ATOM 181 C TYR A 12 3.819 0.030 2.002 1.00 0.00 C ATOM 182 O TYR A 12 4.996 -0.079 2.354 1.00 0.00 O ATOM 183 CB TYR A 12 2.036 -1.256 3.390 1.00 0.00 C ATOM 184 CG TYR A 12 2.981 -2.321 3.974 1.00 0.00 C ATOM 185 CD1 TYR A 12 3.319 -2.297 5.332 1.00 0.00 C ATOM 186 CD2 TYR A 12 3.555 -3.287 3.141 1.00 0.00 C ATOM 187 CE1 TYR A 12 4.229 -3.219 5.845 1.00 0.00 C ATOM 188 CE2 TYR A 12 4.463 -4.208 3.655 1.00 0.00 C ATOM 189 CZ TYR A 12 4.802 -4.174 5.007 1.00 0.00 C ATOM 190 OH TYR A 12 5.706 -5.075 5.510 1.00 0.00 O ATOM 0 H TYR A 12 0.727 0.729 2.707 1.00 0.00 H new ATOM 0 HA TYR A 12 3.245 0.443 3.989 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.210 -1.103 4.084 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.607 -1.639 2.464 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.873 -1.561 5.985 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.292 -3.318 2.094 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.491 -3.194 6.893 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.905 -4.950 3.006 1.00 0.00 H new ATOM 0 HH TYR A 12 6.008 -5.671 4.793 1.00 0.00 H new ATOM 200 N ARG A 13 3.446 0.079 0.703 1.00 0.00 N ATOM 201 CA ARG A 13 4.386 0.053 -0.445 1.00 0.00 C ATOM 202 C ARG A 13 5.400 1.233 -0.426 1.00 0.00 C ATOM 203 O ARG A 13 6.586 1.038 -0.103 1.00 0.00 O ATOM 204 CB ARG A 13 3.514 -0.057 -1.725 1.00 0.00 C ATOM 205 CG ARG A 13 4.310 -0.335 -3.016 1.00 0.00 C ATOM 206 CD ARG A 13 3.450 -0.846 -4.195 1.00 0.00 C ATOM 207 NE ARG A 13 4.263 -1.383 -5.317 1.00 0.00 N ATOM 208 CZ ARG A 13 4.858 -2.595 -5.323 1.00 0.00 C ATOM 209 NH1 ARG A 13 4.806 -3.450 -4.301 1.00 0.00 N ATOM 210 NH2 ARG A 13 5.541 -2.949 -6.396 1.00 0.00 N ATOM 0 H ARG A 13 2.469 0.139 0.417 1.00 0.00 H new ATOM 0 HA ARG A 13 5.051 -0.810 -0.398 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.783 -0.853 -1.585 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.955 0.870 -1.850 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.817 0.581 -3.321 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.084 -1.071 -2.800 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.777 -1.625 -3.836 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.827 -0.031 -4.563 1.00 0.00 H new ATOM 0 HE ARG A 13 4.380 -0.794 -6.141 1.00 0.00 H new ATOM 0 HH11 ARG A 13 4.295 -3.202 -3.454 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.277 -4.352 -4.367 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.608 -2.313 -7.191 1.00 0.00 H new ATOM 0 HH22 ARG A 13 6.002 -3.858 -6.430 1.00 0.00 H new ATOM 223 N SER A 14 4.896 2.463 -0.695 1.00 0.00 N ATOM 224 CA SER A 14 5.706 3.724 -0.676 1.00 0.00 C ATOM 225 C SER A 14 6.673 3.783 0.533 1.00 0.00 C ATOM 226 O SER A 14 7.869 3.867 0.248 1.00 0.00 O ATOM 227 CB SER A 14 4.820 4.982 -0.840 1.00 0.00 C ATOM 228 OG SER A 14 4.122 4.957 -2.081 1.00 0.00 O ATOM 0 H SER A 14 3.916 2.617 -0.932 1.00 0.00 H new ATOM 0 HA SER A 14 6.354 3.711 -1.553 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.106 5.038 -0.018 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.440 5.877 -0.785 1.00 0.00 H new ATOM 0 HG SER A 14 3.568 5.761 -2.161 1.00 0.00 H new ATOM 234 N LEU A 15 6.157 3.595 1.786 1.00 0.00 N ATOM 235 CA LEU A 15 6.973 3.554 3.050 1.00 0.00 C ATOM 236 C LEU A 15 8.153 2.527 2.962 1.00 0.00 C ATOM 237 O LEU A 15 9.294 2.921 3.223 1.00 0.00 O ATOM 238 CB LEU A 15 6.092 3.322 4.312 1.00 0.00 C ATOM 239 CG LEU A 15 5.173 4.496 4.756 1.00 0.00 C ATOM 240 CD1 LEU A 15 4.188 4.033 5.848 1.00 0.00 C ATOM 241 CD2 LEU A 15 5.960 5.727 5.255 1.00 0.00 C ATOM 0 H LEU A 15 5.159 3.467 1.952 1.00 0.00 H new ATOM 0 HA LEU A 15 7.424 4.541 3.158 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.464 2.450 4.131 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.751 3.074 5.144 1.00 0.00 H new ATOM 0 HG LEU A 15 4.623 4.803 3.867 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.554 4.869 6.145 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.566 3.227 5.459 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.746 3.676 6.714 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.262 6.510 5.550 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.572 5.445 6.112 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.603 6.096 4.456 1.00 0.00 H new ATOM 253 N LYS A 16 7.899 1.239 2.608 1.00 0.00 N ATOM 254 CA LYS A 16 8.968 0.203 2.418 1.00 0.00 C ATOM 255 C LYS A 16 9.808 0.445 1.083 1.00 0.00 C ATOM 256 O LYS A 16 10.610 -0.396 0.672 1.00 0.00 O ATOM 257 CB LYS A 16 8.361 -1.227 2.576 1.00 0.00 C ATOM 258 CG LYS A 16 9.319 -2.448 2.599 1.00 0.00 C ATOM 259 CD LYS A 16 10.327 -2.531 3.770 1.00 0.00 C ATOM 260 CE LYS A 16 11.678 -1.833 3.520 1.00 0.00 C ATOM 261 NZ LYS A 16 12.597 -2.013 4.658 1.00 0.00 N ATOM 0 H LYS A 16 6.957 0.884 2.446 1.00 0.00 H new ATOM 0 HA LYS A 16 9.713 0.299 3.208 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.786 -1.241 3.502 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.654 -1.377 1.760 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.713 -3.354 2.610 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.883 -2.453 1.666 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.868 -2.093 4.656 1.00 0.00 H new ATOM 0 HD3 LYS A 16 10.514 -3.581 3.994 1.00 0.00 H new ATOM 0 HE2 LYS A 16 12.134 -2.235 2.615 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.513 -0.769 3.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 13.497 -1.531 4.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.171 -1.608 5.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 12.773 -3.027 4.805 1.00 0.00 H new ATOM 274 N LYS A 17 9.647 1.639 0.445 1.00 0.00 N ATOM 275 CA LYS A 17 10.293 2.121 -0.807 1.00 0.00 C ATOM 276 C LYS A 17 9.750 1.217 -1.910 1.00 0.00 C ATOM 277 O LYS A 17 10.464 0.336 -2.382 1.00 0.00 O ATOM 278 CB LYS A 17 11.817 2.322 -0.702 1.00 0.00 C ATOM 279 CG LYS A 17 12.341 3.169 0.488 1.00 0.00 C ATOM 280 CD LYS A 17 11.655 4.531 0.741 1.00 0.00 C ATOM 281 CE LYS A 17 11.861 5.568 -0.381 1.00 0.00 C ATOM 282 NZ LYS A 17 11.200 6.846 -0.060 1.00 0.00 N ATOM 0 H LYS A 17 9.013 2.343 0.823 1.00 0.00 H new ATOM 0 HA LYS A 17 10.032 3.151 -1.051 1.00 0.00 H new ATOM 0 HB2 LYS A 17 12.284 1.339 -0.648 1.00 0.00 H new ATOM 0 HB3 LYS A 17 12.161 2.788 -1.625 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.249 2.571 1.395 1.00 0.00 H new ATOM 0 HG3 LYS A 17 13.404 3.350 0.332 1.00 0.00 H new ATOM 0 HD2 LYS A 17 10.586 4.366 0.874 1.00 0.00 H new ATOM 0 HD3 LYS A 17 12.032 4.946 1.676 1.00 0.00 H new ATOM 0 HE2 LYS A 17 12.927 5.736 -0.532 1.00 0.00 H new ATOM 0 HE3 LYS A 17 11.464 5.177 -1.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.357 7.522 -0.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 10.179 6.688 0.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 11.597 7.230 0.821 1.00 0.00 H new ATOM 295 N GLN A 18 8.465 1.445 -2.276 1.00 0.00 N ATOM 296 CA GLN A 18 7.740 0.631 -3.308 1.00 0.00 C ATOM 297 C GLN A 18 7.806 -0.938 -3.033 1.00 0.00 C ATOM 298 O GLN A 18 7.679 -1.767 -3.936 1.00 0.00 O ATOM 299 CB GLN A 18 7.965 1.188 -4.748 1.00 0.00 C ATOM 300 CG GLN A 18 8.812 0.423 -5.781 1.00 0.00 C ATOM 301 CD GLN A 18 10.273 0.159 -5.403 1.00 0.00 C ATOM 302 OE1 GLN A 18 11.131 1.036 -5.505 1.00 0.00 O ATOM 303 NE2 GLN A 18 10.577 -1.030 -4.907 1.00 0.00 N ATOM 0 H GLN A 18 7.897 2.190 -1.873 1.00 0.00 H new ATOM 0 HA GLN A 18 6.663 0.768 -3.207 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.979 1.332 -5.190 1.00 0.00 H new ATOM 0 HB3 GLN A 18 8.413 2.176 -4.640 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.331 -0.536 -5.975 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.797 0.982 -6.717 1.00 0.00 H new ATOM 0 HE21 GLN A 18 9.857 -1.749 -4.827 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.531 -1.228 -4.604 1.00 0.00 H new ATOM 312 N LEU A 19 7.946 -1.305 -1.730 1.00 0.00 N ATOM 313 CA LEU A 19 8.057 -2.658 -1.154 1.00 0.00 C ATOM 314 C LEU A 19 9.193 -3.462 -1.843 1.00 0.00 C ATOM 315 O LEU A 19 8.958 -4.425 -2.578 1.00 0.00 O ATOM 316 CB LEU A 19 6.651 -3.236 -0.876 1.00 0.00 C ATOM 317 CG LEU A 19 6.505 -4.738 -0.520 1.00 0.00 C ATOM 318 CD1 LEU A 19 7.273 -5.120 0.761 1.00 0.00 C ATOM 319 CD2 LEU A 19 5.015 -5.101 -0.384 1.00 0.00 C ATOM 0 H LEU A 19 7.987 -0.594 -0.999 1.00 0.00 H new ATOM 0 HA LEU A 19 8.451 -2.698 -0.138 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.217 -2.662 -0.058 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.039 -3.047 -1.758 1.00 0.00 H new ATOM 0 HG LEU A 19 6.948 -5.311 -1.334 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.137 -6.182 0.964 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.334 -4.910 0.626 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.892 -4.538 1.601 1.00 0.00 H new ATOM 0 HD21 LEU A 19 4.919 -6.158 -0.134 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.564 -4.499 0.405 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.505 -4.904 -1.327 1.00 0.00 H new ATOM 331 N GLU A 20 10.438 -3.001 -1.562 1.00 0.00 N ATOM 332 CA GLU A 20 11.689 -3.639 -2.078 1.00 0.00 C ATOM 333 C GLU A 20 11.810 -5.152 -1.710 1.00 0.00 C ATOM 334 O GLU A 20 11.692 -5.555 -0.551 1.00 0.00 O ATOM 335 CB GLU A 20 12.967 -2.925 -1.541 1.00 0.00 C ATOM 336 CG GLU A 20 13.123 -1.412 -1.813 1.00 0.00 C ATOM 337 CD GLU A 20 14.430 -0.840 -1.258 1.00 0.00 C ATOM 338 OE1 GLU A 20 14.531 -0.347 -0.135 1.00 0.00 O ATOM 339 OE2 GLU A 20 15.463 -0.941 -2.155 1.00 0.00 O ATOM 0 H GLU A 20 10.609 -2.183 -0.977 1.00 0.00 H new ATOM 0 HA GLU A 20 11.618 -3.540 -3.161 1.00 0.00 H new ATOM 0 HB2 GLU A 20 13.005 -3.076 -0.462 1.00 0.00 H new ATOM 0 HB3 GLU A 20 13.835 -3.431 -1.964 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.082 -1.235 -2.888 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.282 -0.879 -1.370 1.00 0.00 H new TER 347 GLU A 20 END