USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 158 hydrogens (0 hets) HEADER PROTEIN BINDING 01-SEP-14 2MTW TITLE EVIDENCE SUPPORTING THE HYPOTHESIS THAT SPECIFICALLY MODIFYING A TITLE 2 MALARIA PEPTIDE TO FIT INTO HLA-DR 1*03 MOLECULES INDUCES ANTIBODY TITLE 3 PRODUCTION AND PROTECTION COMPND MOL_ID: 1; COMPND 2 MOLECULE: ERYTHROCYTE-BINDING ANTIGEN 175; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: UNP RESIDUES 1221-1239; COMPND 5 SYNONYM: EBA-175; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM CAMP/MALAYSIA; SOURCE 4 ORGANISM_TAXID: 5835 KEYWDS EBA-175, PROTEIN BINDING EXPDTA SOLUTION NMR AUTHOR G.CIFUENTES,L.SALAZAR,L.VARGAS,C.PARRA,M.VANEGAS,J.CORTES,M.SANDOVAL, AUTHOR 2 M.E.PATARROYO REVDAT 2 11-FEB-15 2MTW 1 AUTHOR JRNL REVDAT 1 04-FEB-15 2MTW 0 JRNL AUTH G.CIFUENTES,L.SALAZAR,L.VARGAS,C.PARRA,M.VANEGAS,J.CORTES, JRNL AUTH 2 M.SANDOVAL,M.E.PATARROYO JRNL TITL EVIDENCE SUPPORTING THE HYPOTHESIS THAT SPECIFICALLY JRNL TITL 2 MODIFYING A MALARIA PEPTIDE TO FIT HLA-DR 1*03 MOLECULES JRNL TITL 3 INDUCES ANTIBODY PRODUCTION AND PROTECTION JRNL REF TO BE PUBLISHED JRNL REFN 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 2MTW COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-SEP-14. REMARK 100 THE RCSB ID CODE IS RCSB104039. 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 DMSO, DMSO 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, DGSA-DISTANCE REMARK 210 GEOMETRY SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST REMARK 210 RESTRAINT VIOLATIONS 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 11 CD GLU A 11 OE2 0.119 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 12 NE - CZ - NH1 ANGL. DEV. = 3.8 DEGREES REMARK 500 ASP A 13 CB - CG - OD2 ANGL. DEV. = -6.1 DEGREES REMARK 500 HIS A 17 ND1 - CE1 - NE2 ANGL. DEV. = 8.7 DEGREES REMARK 500 HIS A 20 ND1 - CE1 - NE2 ANGL. DEV. = 8.7 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 THR A 2 -71.36 -77.32 REMARK 500 ASN A 3 69.34 67.60 REMARK 500 GLN A 4 -65.47 -90.09 REMARK 500 HIS A 17 -70.66 -96.44 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 25189 RELATED DB: BMRB DBREF 2MTW A 2 20 UNP P19214 EBA1_PLAFC 1221 1239 SEQADV 2MTW TYR A 1 UNP P19214 INSERTION SEQRES 1 A 20 TYR THR ASN GLN ASN ILE ASN ILE SER GLN GLU ARG ASP SEQRES 2 A 20 LEU GLN LYS HIS GLY PHE HIS HELIX 1 1 GLN A 4 GLN A 15 1 12 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 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= -0.0299 X(o=-0.03,f=-0.03) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.0197 X(o=-0.02,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.522) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 20 HIS : no HE2:sc= -0.179 X(o=-0.18,f=-0.097) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -16.319 -1.334 -2.021 1.00 0.00 N ATOM 2 CA TYR A 1 -17.031 -0.690 -0.882 1.00 0.00 C ATOM 3 C TYR A 1 -16.054 -0.327 0.276 1.00 0.00 C ATOM 4 O TYR A 1 -15.774 0.857 0.485 1.00 0.00 O ATOM 5 CB TYR A 1 -18.264 -1.546 -0.499 1.00 0.00 C ATOM 6 CG TYR A 1 -19.202 -0.942 0.564 1.00 0.00 C ATOM 7 CD1 TYR A 1 -20.128 0.046 0.210 1.00 0.00 C ATOM 8 CD2 TYR A 1 -19.136 -1.373 1.894 1.00 0.00 C ATOM 9 CE1 TYR A 1 -20.971 0.598 1.173 1.00 0.00 C ATOM 10 CE2 TYR A 1 -19.978 -0.819 2.856 1.00 0.00 C ATOM 11 CZ TYR A 1 -20.895 0.166 2.496 1.00 0.00 C ATOM 12 OH TYR A 1 -21.725 0.710 3.443 1.00 0.00 O ATOM 0 H1 TYR A 1 -17.001 -1.561 -2.773 1.00 0.00 H new ATOM 0 H2 TYR A 1 -15.598 -0.683 -2.393 1.00 0.00 H new ATOM 0 H3 TYR A 1 -15.860 -2.208 -1.694 1.00 0.00 H new ATOM 0 HA TYR A 1 -17.430 0.281 -1.174 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -18.845 -1.735 -1.402 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -17.912 -2.512 -0.138 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -20.190 0.382 -0.814 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -18.429 -2.139 2.176 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -21.683 1.361 0.894 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -19.920 -1.153 3.881 1.00 0.00 H new ATOM 0 HH TYR A 1 -21.543 0.297 4.313 1.00 0.00 H new ATOM 22 N THR A 2 -15.543 -1.336 1.004 1.00 0.00 N ATOM 23 CA THR A 2 -14.602 -1.145 2.140 1.00 0.00 C ATOM 24 C THR A 2 -13.153 -0.845 1.651 1.00 0.00 C ATOM 25 O THR A 2 -12.686 0.289 1.792 1.00 0.00 O ATOM 26 CB THR A 2 -14.760 -2.331 3.132 1.00 0.00 C ATOM 27 OG1 THR A 2 -16.079 -2.352 3.675 1.00 0.00 O ATOM 28 CG2 THR A 2 -13.774 -2.359 4.313 1.00 0.00 C ATOM 0 H THR A 2 -15.768 -2.315 0.826 1.00 0.00 H new ATOM 0 HA THR A 2 -14.853 -0.247 2.704 1.00 0.00 H new ATOM 0 HB THR A 2 -14.542 -3.207 2.521 1.00 0.00 H new ATOM 0 HG1 THR A 2 -16.165 -3.105 4.297 1.00 0.00 H new ATOM 0 HG21 THR A 2 -13.978 -3.229 4.937 1.00 0.00 H new ATOM 0 HG22 THR A 2 -12.754 -2.416 3.934 1.00 0.00 H new ATOM 0 HG23 THR A 2 -13.890 -1.452 4.906 1.00 0.00 H new ATOM 36 N ASN A 3 -12.465 -1.860 1.090 1.00 0.00 N ATOM 37 CA ASN A 3 -11.068 -1.759 0.571 1.00 0.00 C ATOM 38 C ASN A 3 -10.038 -1.533 1.724 1.00 0.00 C ATOM 39 O ASN A 3 -9.457 -0.452 1.860 1.00 0.00 O ATOM 40 CB ASN A 3 -10.876 -0.762 -0.617 1.00 0.00 C ATOM 41 CG ASN A 3 -11.775 -0.987 -1.849 1.00 0.00 C ATOM 42 OD1 ASN A 3 -12.830 -0.368 -1.981 1.00 0.00 O ATOM 43 ND2 ASN A 3 -11.382 -1.861 -2.764 1.00 0.00 N ATOM 0 H ASN A 3 -12.863 -2.792 0.979 1.00 0.00 H new ATOM 0 HA ASN A 3 -10.859 -2.733 0.128 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -11.049 0.249 -0.247 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -9.836 -0.810 -0.939 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -11.956 -2.027 -3.590 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -10.505 -2.367 -2.642 1.00 0.00 H new ATOM 50 N GLN A 4 -9.837 -2.570 2.562 1.00 0.00 N ATOM 51 CA GLN A 4 -8.868 -2.554 3.683 1.00 0.00 C ATOM 52 C GLN A 4 -7.481 -3.067 3.203 1.00 0.00 C ATOM 53 O GLN A 4 -6.518 -2.297 3.180 1.00 0.00 O ATOM 54 CB GLN A 4 -9.465 -3.257 4.925 1.00 0.00 C ATOM 55 CG GLN A 4 -8.596 -3.277 6.209 1.00 0.00 C ATOM 56 CD GLN A 4 -8.151 -1.903 6.746 1.00 0.00 C ATOM 57 OE1 GLN A 4 -6.982 -1.529 6.651 1.00 0.00 O ATOM 58 NE2 GLN A 4 -9.063 -1.129 7.315 1.00 0.00 N ATOM 0 H GLN A 4 -10.345 -3.451 2.481 1.00 0.00 H new ATOM 0 HA GLN A 4 -8.679 -1.535 4.019 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -10.412 -2.774 5.165 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -9.692 -4.288 4.654 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -9.154 -3.788 6.994 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.705 -3.873 6.012 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -10.029 -1.448 7.389 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -8.799 -0.214 7.679 1.00 0.00 H new ATOM 67 N ASN A 5 -7.405 -4.355 2.818 1.00 0.00 N ATOM 68 CA ASN A 5 -6.164 -4.990 2.286 1.00 0.00 C ATOM 69 C ASN A 5 -5.707 -4.471 0.889 1.00 0.00 C ATOM 70 O ASN A 5 -4.506 -4.354 0.628 1.00 0.00 O ATOM 71 CB ASN A 5 -6.375 -6.527 2.271 1.00 0.00 C ATOM 72 CG ASN A 5 -5.089 -7.357 2.449 1.00 0.00 C ATOM 73 OD1 ASN A 5 -4.741 -7.774 3.553 1.00 0.00 O ATOM 74 ND2 ASN A 5 -4.366 -7.609 1.372 1.00 0.00 N ATOM 0 H ASN A 5 -8.199 -4.994 2.864 1.00 0.00 H new ATOM 0 HA ASN A 5 -5.347 -4.709 2.951 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.074 -6.791 3.064 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -6.843 -6.806 1.327 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -3.508 -8.155 1.450 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -4.666 -7.257 0.463 1.00 0.00 H new ATOM 81 N ILE A 6 -6.670 -4.183 0.000 1.00 0.00 N ATOM 82 CA ILE A 6 -6.411 -3.628 -1.359 1.00 0.00 C ATOM 83 C ILE A 6 -5.724 -2.220 -1.273 1.00 0.00 C ATOM 84 O ILE A 6 -4.730 -1.976 -1.962 1.00 0.00 O ATOM 85 CB ILE A 6 -7.714 -3.676 -2.209 1.00 0.00 C ATOM 86 CG1 ILE A 6 -8.311 -5.109 -2.348 1.00 0.00 C ATOM 87 CG2 ILE A 6 -7.597 -3.014 -3.608 1.00 0.00 C ATOM 88 CD1 ILE A 6 -7.487 -6.175 -3.096 1.00 0.00 C ATOM 0 H ILE A 6 -7.661 -4.326 0.195 1.00 0.00 H new ATOM 0 HA ILE A 6 -5.689 -4.250 -1.888 1.00 0.00 H new ATOM 0 HB ILE A 6 -8.408 -3.070 -1.626 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -8.509 -5.486 -1.344 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -9.274 -5.020 -2.851 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.551 -3.094 -4.129 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.334 -1.963 -3.492 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -6.824 -3.520 -4.186 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.036 -7.117 -3.108 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -7.310 -5.845 -4.120 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -6.532 -6.318 -2.590 1.00 0.00 H new ATOM 100 N ASN A 7 -6.255 -1.338 -0.399 1.00 0.00 N ATOM 101 CA ASN A 7 -5.715 0.015 -0.152 1.00 0.00 C ATOM 102 C ASN A 7 -4.338 0.084 0.562 1.00 0.00 C ATOM 103 O ASN A 7 -3.548 0.952 0.183 1.00 0.00 O ATOM 104 CB ASN A 7 -6.812 0.884 0.524 1.00 0.00 C ATOM 105 CG ASN A 7 -6.560 2.406 0.534 1.00 0.00 C ATOM 106 OD1 ASN A 7 -6.113 2.972 1.531 1.00 0.00 O ATOM 107 ND2 ASN A 7 -6.848 3.101 -0.557 1.00 0.00 N ATOM 0 H ASN A 7 -7.081 -1.549 0.161 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.468 0.433 -1.128 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.759 0.696 0.018 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -6.929 0.549 1.554 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -6.699 4.110 -0.573 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -7.218 2.627 -1.381 1.00 0.00 H new ATOM 114 N ILE A 8 -4.019 -0.797 1.538 1.00 0.00 N ATOM 115 CA ILE A 8 -2.684 -0.785 2.212 1.00 0.00 C ATOM 116 C ILE A 8 -1.491 -1.089 1.244 1.00 0.00 C ATOM 117 O ILE A 8 -0.415 -0.511 1.415 1.00 0.00 O ATOM 118 CB ILE A 8 -2.697 -1.626 3.533 1.00 0.00 C ATOM 119 CG1 ILE A 8 -3.046 -3.137 3.412 1.00 0.00 C ATOM 120 CG2 ILE A 8 -3.577 -0.964 4.625 1.00 0.00 C ATOM 121 CD1 ILE A 8 -1.889 -4.082 3.056 1.00 0.00 C ATOM 0 H ILE A 8 -4.653 -1.519 1.879 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.491 0.241 2.525 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.647 -1.616 3.824 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -3.475 -3.465 4.359 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.822 -3.248 2.655 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.561 -1.577 5.526 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.188 0.028 4.854 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.602 -0.877 4.263 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -2.259 -5.106 3.001 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -1.469 -3.796 2.092 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.116 -4.016 3.822 1.00 0.00 H new ATOM 133 N SER A 9 -1.691 -1.981 0.246 1.00 0.00 N ATOM 134 CA SER A 9 -0.667 -2.316 -0.784 1.00 0.00 C ATOM 135 C SER A 9 -0.439 -1.113 -1.744 1.00 0.00 C ATOM 136 O SER A 9 0.713 -0.780 -2.035 1.00 0.00 O ATOM 137 CB SER A 9 -1.098 -3.582 -1.554 1.00 0.00 C ATOM 138 OG SER A 9 0.007 -4.146 -2.247 1.00 0.00 O ATOM 0 H SER A 9 -2.566 -2.492 0.128 1.00 0.00 H new ATOM 0 HA SER A 9 0.283 -2.522 -0.291 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.511 -4.314 -0.860 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.889 -3.332 -2.261 1.00 0.00 H new ATOM 0 HG SER A 9 -0.284 -4.949 -2.728 1.00 0.00 H new ATOM 144 N GLN A 10 -1.539 -0.477 -2.213 1.00 0.00 N ATOM 145 CA GLN A 10 -1.481 0.733 -3.090 1.00 0.00 C ATOM 146 C GLN A 10 -0.707 1.916 -2.404 1.00 0.00 C ATOM 147 O GLN A 10 0.032 2.639 -3.076 1.00 0.00 O ATOM 148 CB GLN A 10 -2.912 1.198 -3.477 1.00 0.00 C ATOM 149 CG GLN A 10 -3.689 0.240 -4.409 1.00 0.00 C ATOM 150 CD GLN A 10 -5.060 0.791 -4.835 1.00 0.00 C ATOM 151 OE1 GLN A 10 -5.200 1.402 -5.894 1.00 0.00 O ATOM 152 NE2 GLN A 10 -6.094 0.593 -4.031 1.00 0.00 N ATOM 0 H GLN A 10 -2.489 -0.780 -2.000 1.00 0.00 H new ATOM 0 HA GLN A 10 -0.937 0.450 -3.991 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.490 1.338 -2.564 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -2.841 2.172 -3.962 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.091 0.044 -5.299 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.830 -0.715 -3.903 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.969 0.085 -3.155 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -7.015 0.948 -4.288 1.00 0.00 H new ATOM 161 N GLU A 11 -0.893 2.082 -1.072 1.00 0.00 N ATOM 162 CA GLU A 11 -0.203 3.109 -0.246 1.00 0.00 C ATOM 163 C GLU A 11 1.315 2.831 -0.065 1.00 0.00 C ATOM 164 O GLU A 11 2.106 3.773 -0.158 1.00 0.00 O ATOM 165 CB GLU A 11 -0.900 3.252 1.132 1.00 0.00 C ATOM 166 CG GLU A 11 -2.254 3.980 1.062 1.00 0.00 C ATOM 167 CD GLU A 11 -3.016 3.978 2.390 1.00 0.00 C ATOM 168 OE1 GLU A 11 -3.202 4.990 3.064 1.00 0.00 O ATOM 169 OE2 GLU A 11 -3.466 2.729 2.733 1.00 0.00 O ATOM 0 H GLU A 11 -1.534 1.500 -0.532 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.280 4.050 -0.791 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.051 2.260 1.559 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.240 3.793 1.810 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.088 5.011 0.749 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.872 3.510 0.297 1.00 0.00 H new ATOM 177 N ARG A 12 1.718 1.564 0.188 1.00 0.00 N ATOM 178 CA ARG A 12 3.152 1.173 0.326 1.00 0.00 C ATOM 179 C ARG A 12 3.945 1.467 -0.976 1.00 0.00 C ATOM 180 O ARG A 12 5.035 2.033 -0.907 1.00 0.00 O ATOM 181 CB ARG A 12 3.223 -0.312 0.781 1.00 0.00 C ATOM 182 CG ARG A 12 4.631 -0.928 0.985 1.00 0.00 C ATOM 183 CD ARG A 12 5.546 -0.269 2.041 1.00 0.00 C ATOM 184 NE ARG A 12 5.066 -0.411 3.440 1.00 0.00 N ATOM 185 CZ ARG A 12 5.358 -1.441 4.261 1.00 0.00 C ATOM 186 NH1 ARG A 12 6.119 -2.478 3.915 1.00 0.00 N ATOM 187 NH2 ARG A 12 4.858 -1.421 5.483 1.00 0.00 N ATOM 0 H ARG A 12 1.069 0.785 0.302 1.00 0.00 H new ATOM 0 HA ARG A 12 3.637 1.778 1.092 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.676 -0.404 1.719 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.694 -0.916 0.044 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.505 -1.976 1.255 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.151 -0.906 0.027 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.542 -0.705 1.965 1.00 0.00 H new ATOM 0 HD3 ARG A 12 5.644 0.791 1.809 1.00 0.00 H new ATOM 0 HE ARG A 12 4.468 0.329 3.809 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.521 -2.526 2.979 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.300 -3.224 4.586 1.00 0.00 H new ATOM 0 HH21 ARG A 12 4.270 -0.642 5.781 1.00 0.00 H new ATOM 0 HH22 ARG A 12 5.059 -2.184 6.129 1.00 0.00 H new ATOM 200 N ASP A 13 3.376 1.087 -2.137 1.00 0.00 N ATOM 201 CA ASP A 13 3.962 1.347 -3.475 1.00 0.00 C ATOM 202 C ASP A 13 4.141 2.873 -3.754 1.00 0.00 C ATOM 203 O ASP A 13 5.182 3.277 -4.281 1.00 0.00 O ATOM 204 CB ASP A 13 3.066 0.670 -4.544 1.00 0.00 C ATOM 205 CG ASP A 13 3.773 0.408 -5.880 1.00 0.00 C ATOM 206 OD1 ASP A 13 3.801 1.222 -6.802 1.00 0.00 O ATOM 207 OD2 ASP A 13 4.366 -0.828 -5.920 1.00 0.00 O ATOM 0 H ASP A 13 2.488 0.586 -2.177 1.00 0.00 H new ATOM 0 HA ASP A 13 4.964 0.920 -3.514 1.00 0.00 H new ATOM 0 HB2 ASP A 13 2.699 -0.277 -4.148 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.195 1.300 -4.724 1.00 0.00 H new ATOM 213 N LEU A 14 3.131 3.690 -3.372 1.00 0.00 N ATOM 214 CA LEU A 14 3.166 5.169 -3.514 1.00 0.00 C ATOM 215 C LEU A 14 4.356 5.814 -2.729 1.00 0.00 C ATOM 216 O LEU A 14 4.975 6.746 -3.251 1.00 0.00 O ATOM 217 CB LEU A 14 1.792 5.762 -3.073 1.00 0.00 C ATOM 218 CG LEU A 14 1.546 7.271 -3.369 1.00 0.00 C ATOM 219 CD1 LEU A 14 1.483 7.596 -4.876 1.00 0.00 C ATOM 220 CD2 LEU A 14 0.259 7.758 -2.674 1.00 0.00 C ATOM 0 H LEU A 14 2.267 3.344 -2.956 1.00 0.00 H new ATOM 0 HA LEU A 14 3.337 5.411 -4.563 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.003 5.188 -3.560 1.00 0.00 H new ATOM 0 HB3 LEU A 14 1.684 5.605 -2.000 1.00 0.00 H new ATOM 0 HG LEU A 14 2.408 7.802 -2.966 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.309 8.664 -5.011 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.426 7.319 -5.348 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.669 7.035 -5.335 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.105 8.815 -2.893 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.592 7.184 -3.040 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.353 7.621 -1.597 1.00 0.00 H new ATOM 232 N GLN A 15 4.654 5.318 -1.502 1.00 0.00 N ATOM 233 CA GLN A 15 5.799 5.824 -0.685 1.00 0.00 C ATOM 234 C GLN A 15 6.806 4.697 -0.290 1.00 0.00 C ATOM 235 O GLN A 15 7.217 4.585 0.870 1.00 0.00 O ATOM 236 CB GLN A 15 5.261 6.638 0.526 1.00 0.00 C ATOM 237 CG GLN A 15 4.552 7.945 0.115 1.00 0.00 C ATOM 238 CD GLN A 15 4.160 8.835 1.304 1.00 0.00 C ATOM 239 OE1 GLN A 15 4.965 9.618 1.809 1.00 0.00 O ATOM 240 NE2 GLN A 15 2.924 8.742 1.773 1.00 0.00 N ATOM 0 H GLN A 15 4.123 4.571 -1.053 1.00 0.00 H new ATOM 0 HA GLN A 15 6.390 6.503 -1.299 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.566 6.018 1.092 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.090 6.876 1.192 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.206 8.509 -0.550 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.656 7.698 -0.454 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.265 8.090 1.348 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.632 9.322 2.559 1.00 0.00 H new ATOM 249 N LYS A 16 7.257 3.907 -1.289 1.00 0.00 N ATOM 250 CA LYS A 16 8.255 2.821 -1.064 1.00 0.00 C ATOM 251 C LYS A 16 9.703 3.374 -0.943 1.00 0.00 C ATOM 252 O LYS A 16 10.136 4.280 -1.662 1.00 0.00 O ATOM 253 CB LYS A 16 8.093 1.709 -2.130 1.00 0.00 C ATOM 254 CG LYS A 16 9.227 0.673 -2.340 1.00 0.00 C ATOM 255 CD LYS A 16 8.885 -0.516 -3.267 1.00 0.00 C ATOM 256 CE LYS A 16 8.772 -0.218 -4.779 1.00 0.00 C ATOM 257 NZ LYS A 16 7.488 0.394 -5.170 1.00 0.00 N ATOM 0 H LYS A 16 6.951 3.995 -2.258 1.00 0.00 H new ATOM 0 HA LYS A 16 8.055 2.357 -0.098 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.187 1.154 -1.886 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.919 2.199 -3.088 1.00 0.00 H new ATOM 0 HG2 LYS A 16 10.096 1.190 -2.748 1.00 0.00 H new ATOM 0 HG3 LYS A 16 9.519 0.279 -1.367 1.00 0.00 H new ATOM 0 HD2 LYS A 16 9.647 -1.283 -3.129 1.00 0.00 H new ATOM 0 HD3 LYS A 16 7.939 -0.943 -2.935 1.00 0.00 H new ATOM 0 HE2 LYS A 16 9.585 0.447 -5.071 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.905 -1.147 -5.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 7.270 0.144 -6.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 6.732 0.042 -4.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 7.555 1.428 -5.082 1.00 0.00 H new ATOM 270 N HIS A 17 10.428 2.742 -0.014 1.00 0.00 N ATOM 271 CA HIS A 17 11.847 3.029 0.282 1.00 0.00 C ATOM 272 C HIS A 17 12.754 2.024 -0.488 1.00 0.00 C ATOM 273 O HIS A 17 13.421 2.423 -1.448 1.00 0.00 O ATOM 274 CB HIS A 17 12.017 3.023 1.826 1.00 0.00 C ATOM 275 CG HIS A 17 11.517 4.277 2.548 1.00 0.00 C ATOM 276 ND1 HIS A 17 11.947 5.576 2.284 1.00 0.00 N ATOM 277 CD2 HIS A 17 10.638 4.259 3.643 1.00 0.00 C ATOM 278 CE1 HIS A 17 11.250 6.236 3.268 1.00 0.00 C ATOM 279 NE2 HIS A 17 10.440 5.539 4.124 1.00 0.00 N ATOM 0 H HIS A 17 10.042 2.000 0.569 1.00 0.00 H new ATOM 0 HA HIS A 17 12.160 4.013 -0.067 1.00 0.00 H new ATOM 0 HB2 HIS A 17 11.490 2.158 2.229 1.00 0.00 H new ATOM 0 HB3 HIS A 17 13.074 2.888 2.057 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.181 3.370 4.052 1.00 0.00 H new ATOM 0 HE1 HIS A 17 11.342 7.308 3.366 1.00 0.00 H new ATOM 0 HE2 HIS A 17 9.858 5.869 4.894 1.00 0.00 H new ATOM 287 N GLY A 18 12.763 0.743 -0.082 1.00 0.00 N ATOM 288 CA GLY A 18 13.546 -0.310 -0.758 1.00 0.00 C ATOM 289 C GLY A 18 13.315 -1.653 -0.050 1.00 0.00 C ATOM 290 O GLY A 18 12.240 -2.244 -0.187 1.00 0.00 O ATOM 0 H GLY A 18 12.231 0.407 0.721 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.250 -0.383 -1.805 1.00 0.00 H new ATOM 0 HA3 GLY A 18 14.606 -0.056 -0.743 1.00 0.00 H new ATOM 294 N PHE A 19 14.328 -2.120 0.708 1.00 0.00 N ATOM 295 CA PHE A 19 14.246 -3.376 1.490 1.00 0.00 C ATOM 296 C PHE A 19 13.652 -3.061 2.892 1.00 0.00 C ATOM 297 O PHE A 19 14.316 -2.437 3.729 1.00 0.00 O ATOM 298 CB PHE A 19 15.626 -4.097 1.571 1.00 0.00 C ATOM 299 CG PHE A 19 15.541 -5.550 2.081 1.00 0.00 C ATOM 300 CD1 PHE A 19 15.314 -6.602 1.186 1.00 0.00 C ATOM 301 CD2 PHE A 19 15.661 -5.828 3.449 1.00 0.00 C ATOM 302 CE1 PHE A 19 15.208 -7.911 1.652 1.00 0.00 C ATOM 303 CE2 PHE A 19 15.550 -7.137 3.912 1.00 0.00 C ATOM 304 CZ PHE A 19 15.325 -8.177 3.014 1.00 0.00 C ATOM 0 H PHE A 19 15.224 -1.641 0.797 1.00 0.00 H new ATOM 0 HA PHE A 19 13.581 -4.076 0.983 1.00 0.00 H new ATOM 0 HB2 PHE A 19 16.085 -4.095 0.582 1.00 0.00 H new ATOM 0 HB3 PHE A 19 16.284 -3.529 2.229 1.00 0.00 H new ATOM 0 HD1 PHE A 19 15.221 -6.398 0.130 1.00 0.00 H new ATOM 0 HD2 PHE A 19 15.840 -5.024 4.147 1.00 0.00 H new ATOM 0 HE1 PHE A 19 15.035 -8.719 0.957 1.00 0.00 H new ATOM 0 HE2 PHE A 19 15.638 -7.345 4.968 1.00 0.00 H new ATOM 0 HZ PHE A 19 15.241 -9.192 3.374 1.00 0.00 H new ATOM 314 N HIS A 20 12.418 -3.533 3.144 1.00 0.00 N ATOM 315 CA HIS A 20 11.711 -3.321 4.420 1.00 0.00 C ATOM 316 C HIS A 20 11.941 -4.539 5.354 1.00 0.00 C ATOM 317 O HIS A 20 11.438 -5.641 5.127 1.00 0.00 O ATOM 318 CB HIS A 20 10.217 -3.028 4.162 1.00 0.00 C ATOM 319 CG HIS A 20 9.882 -1.703 3.454 1.00 0.00 C ATOM 320 ND1 HIS A 20 10.087 -1.472 2.094 1.00 0.00 N ATOM 321 CD2 HIS A 20 9.235 -0.608 4.042 1.00 0.00 C ATOM 322 CE1 HIS A 20 9.551 -0.214 2.003 1.00 0.00 C ATOM 323 NE2 HIS A 20 9.029 0.392 3.112 1.00 0.00 N ATOM 0 H HIS A 20 11.881 -4.074 2.466 1.00 0.00 H new ATOM 0 HA HIS A 20 12.113 -2.446 4.930 1.00 0.00 H new ATOM 0 HB2 HIS A 20 9.809 -3.844 3.566 1.00 0.00 H new ATOM 0 HB3 HIS A 20 9.698 -3.042 5.120 1.00 0.00 H new ATOM 0 HD1 HIS A 20 10.510 -2.064 1.379 1.00 0.00 H new ATOM 0 HD2 HIS A 20 8.938 -0.554 5.079 1.00 0.00 H new ATOM 0 HE1 HIS A 20 9.541 0.300 1.053 1.00 0.00 H new TER 331 HIS A 20 END