USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 161 hydrogens (0 hets) HEADER IMMUNE SYSTEM 09-SEP-14 2MUF TITLE BINDING ACTIVITY, STRUCTURE, AND IMMUNOGENICITY OF SYNTHETIC PEPTIDES TITLE 2 DERIVED FROM PLASMODIUM FALCIPARUM CELTOS AND TRSP PROTEINS COMPND MOL_ID: 1; COMPND 2 MOLECULE: TRSP; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: UNP RESIDUES 3-22; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; SOURCE 4 ORGANISM_TAXID: 5833 KEYWDS TRSP, VACCINE, IMMUNE SYSTEM EXPDTA SOLUTION NMR AUTHOR H.CURTIDOR,G.AREVALO-PINZON,A.BERMUDEZ,D.CALDERON,M.VANEGAS,L.PATINO, AUTHOR 2 M.PATARROYO REVDAT 1 23-SEP-15 2MUF 0 JRNL AUTH H.CURTIDOR,G.AREVALO-PINZON,A.BERMUDEZ,D.CALDERON,M.VANEGAS, JRNL AUTH 2 L.C.PATINO,M.A.PATARROYO,M.E.PATARROYO JRNL TITL BINDING ACTIVITY, STRUCTURE, AND IMMUNOGENICITY OF SYNTHETIC JRNL TITL 2 PEPTIDES DERIVED FROM PLASMODIUM FALCIPARUM CELTOS AND TRSP JRNL TITL 3 PROTEINS. JRNL REF AMINO ACIDS V. 43 365 2012 JRNL REFN ISSN 0939-4451 JRNL PMID 21952731 JRNL DOI 10.1007/S00726-011-1087-8 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 2MUF COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-SEP-14. REMARK 100 THE RCSB ID CODE IS RCSB104057. 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 PROTEIN, TRIFLUOROETHANOL/ REMARK 210 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 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 17 CD GLU A 17 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 ASP A 2 CB - CG - OD2 ANGL. DEV. = -6.2 DEGREES REMARK 500 ARG A 4 NE - CZ - NH1 ANGL. DEV. = 3.7 DEGREES REMARK 500 ARG A 13 NE - CZ - NH1 ANGL. DEV. = 3.8 DEGREES REMARK 500 HIS A 18 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 ASN A 6 -45.58 -137.09 REMARK 500 SER A 8 53.38 -148.36 REMARK 500 PHE A 9 -50.97 -125.34 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 25209 RELATED DB: BMRB DBREF 2MUF A 1 20 UNP M1EUE6 M1EUE6_PLAFA 3 22 SEQRES 1 A 20 SER ASP VAL ARG TYR ASN LYS SER PHE ILE ASN ASN ARG SEQRES 2 A 20 LEU LEU ASN GLU HIS ALA HIS HELIX 1 1 PHE A 9 HIS A 20 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 LYS NZ :NH3+ -153:sc= 0 (180deg=-0.729) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0.1) USER MOD Single : A 12 ASN : amide:sc= -0.09 X(o=-0.09,f=-0.15) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 20 HIS : no HD1:sc= -0.211 X(o=-0.21,f=-0.043) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -16.947 0.742 0.130 1.00 0.00 N ATOM 2 CA SER A 1 -16.085 -0.286 0.762 1.00 0.00 C ATOM 3 C SER A 1 -14.807 -0.431 -0.114 1.00 0.00 C ATOM 4 O SER A 1 -14.675 -1.368 -0.910 1.00 0.00 O ATOM 5 CB SER A 1 -16.818 -1.637 0.970 1.00 0.00 C ATOM 6 OG SER A 1 -17.864 -1.527 1.927 1.00 0.00 O ATOM 0 H1 SER A 1 -17.813 0.863 0.693 1.00 0.00 H new ATOM 0 H2 SER A 1 -16.434 1.645 0.085 1.00 0.00 H new ATOM 0 H3 SER A 1 -17.200 0.439 -0.832 1.00 0.00 H new ATOM 0 HA SER A 1 -15.811 0.033 1.768 1.00 0.00 H new ATOM 0 HB2 SER A 1 -17.229 -1.978 0.020 1.00 0.00 H new ATOM 0 HB3 SER A 1 -16.103 -2.392 1.298 1.00 0.00 H new ATOM 0 HG SER A 1 -18.305 -2.396 2.031 1.00 0.00 H new ATOM 12 N ASP A 2 -13.867 0.523 0.047 1.00 0.00 N ATOM 13 CA ASP A 2 -12.582 0.566 -0.691 1.00 0.00 C ATOM 14 C ASP A 2 -11.346 0.807 0.242 1.00 0.00 C ATOM 15 O ASP A 2 -10.434 1.571 -0.090 1.00 0.00 O ATOM 16 CB ASP A 2 -12.753 1.587 -1.839 1.00 0.00 C ATOM 17 CG ASP A 2 -11.762 1.461 -3.003 1.00 0.00 C ATOM 18 OD1 ASP A 2 -10.701 2.082 -3.065 1.00 0.00 O ATOM 19 OD2 ASP A 2 -12.201 0.583 -3.962 1.00 0.00 O ATOM 0 H ASP A 2 -13.978 1.297 0.702 1.00 0.00 H new ATOM 0 HA ASP A 2 -12.348 -0.406 -1.125 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.764 1.492 -2.236 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -12.668 2.590 -1.422 1.00 0.00 H new ATOM 25 N VAL A 3 -11.285 0.092 1.383 1.00 0.00 N ATOM 26 CA VAL A 3 -10.193 0.192 2.385 1.00 0.00 C ATOM 27 C VAL A 3 -8.819 -0.414 1.952 1.00 0.00 C ATOM 28 O VAL A 3 -7.788 0.232 2.152 1.00 0.00 O ATOM 29 CB VAL A 3 -10.689 -0.295 3.786 1.00 0.00 C ATOM 30 CG1 VAL A 3 -11.751 0.638 4.418 1.00 0.00 C ATOM 31 CG2 VAL A 3 -11.184 -1.756 3.849 1.00 0.00 C ATOM 0 H VAL A 3 -12.003 -0.584 1.643 1.00 0.00 H new ATOM 0 HA VAL A 3 -9.953 1.253 2.462 1.00 0.00 H new ATOM 0 HB VAL A 3 -9.775 -0.252 4.378 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -12.052 0.242 5.388 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -11.329 1.635 4.548 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -12.621 0.695 3.764 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -11.504 -1.988 4.865 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.023 -1.886 3.166 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -10.375 -2.427 3.561 1.00 0.00 H new ATOM 41 N ARG A 4 -8.810 -1.629 1.381 1.00 0.00 N ATOM 42 CA ARG A 4 -7.592 -2.311 0.881 1.00 0.00 C ATOM 43 C ARG A 4 -7.207 -1.995 -0.604 1.00 0.00 C ATOM 44 O ARG A 4 -6.016 -1.992 -0.923 1.00 0.00 O ATOM 45 CB ARG A 4 -7.737 -3.819 1.181 1.00 0.00 C ATOM 46 CG ARG A 4 -6.541 -4.747 0.858 1.00 0.00 C ATOM 47 CD ARG A 4 -5.203 -4.436 1.564 1.00 0.00 C ATOM 48 NE ARG A 4 -5.270 -4.587 3.039 1.00 0.00 N ATOM 49 CZ ARG A 4 -4.269 -4.277 3.885 1.00 0.00 C ATOM 50 NH1 ARG A 4 -3.085 -3.806 3.496 1.00 0.00 N ATOM 51 NH2 ARG A 4 -4.472 -4.451 5.178 1.00 0.00 N ATOM 0 H ARG A 4 -9.659 -2.179 1.249 1.00 0.00 H new ATOM 0 HA ARG A 4 -6.732 -1.907 1.416 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.966 -3.927 2.241 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.602 -4.187 0.629 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.827 -5.768 1.109 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.371 -4.719 -0.218 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -4.431 -5.098 1.172 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.901 -3.417 1.323 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.134 -4.951 3.440 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.895 -3.661 2.505 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.369 -3.591 4.190 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.367 -4.811 5.510 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.734 -4.226 5.845 1.00 0.00 H new ATOM 64 N TYR A 5 -8.193 -1.747 -1.490 1.00 0.00 N ATOM 65 CA TYR A 5 -7.987 -1.436 -2.931 1.00 0.00 C ATOM 66 C TYR A 5 -7.173 -0.154 -3.283 1.00 0.00 C ATOM 67 O TYR A 5 -6.411 -0.174 -4.253 1.00 0.00 O ATOM 68 CB TYR A 5 -9.371 -1.422 -3.620 1.00 0.00 C ATOM 69 CG TYR A 5 -9.396 -1.823 -5.105 1.00 0.00 C ATOM 70 CD1 TYR A 5 -9.472 -3.171 -5.471 1.00 0.00 C ATOM 71 CD2 TYR A 5 -9.347 -0.843 -6.103 1.00 0.00 C ATOM 72 CE1 TYR A 5 -9.497 -3.534 -6.816 1.00 0.00 C ATOM 73 CE2 TYR A 5 -9.371 -1.207 -7.447 1.00 0.00 C ATOM 74 CZ TYR A 5 -9.446 -2.552 -7.804 1.00 0.00 C ATOM 75 OH TYR A 5 -9.470 -2.910 -9.129 1.00 0.00 O ATOM 0 H TYR A 5 -9.178 -1.756 -1.224 1.00 0.00 H new ATOM 0 HA TYR A 5 -7.338 -2.226 -3.308 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -10.033 -2.094 -3.073 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -9.789 -0.419 -3.529 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.511 -3.934 -4.708 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -9.290 0.200 -5.830 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -9.556 -4.576 -7.093 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.331 -0.447 -8.213 1.00 0.00 H new ATOM 0 HH TYR A 5 -9.429 -2.105 -9.686 1.00 0.00 H new ATOM 85 N ASN A 6 -7.368 0.938 -2.522 1.00 0.00 N ATOM 86 CA ASN A 6 -6.619 2.218 -2.726 1.00 0.00 C ATOM 87 C ASN A 6 -6.138 2.881 -1.418 1.00 0.00 C ATOM 88 O ASN A 6 -4.983 3.319 -1.366 1.00 0.00 O ATOM 89 CB ASN A 6 -7.401 3.209 -3.642 1.00 0.00 C ATOM 90 CG ASN A 6 -6.567 3.850 -4.766 1.00 0.00 C ATOM 91 OD1 ASN A 6 -6.760 3.577 -5.950 1.00 0.00 O ATOM 92 ND2 ASN A 6 -5.633 4.715 -4.411 1.00 0.00 N ATOM 0 H ASN A 6 -8.038 0.972 -1.754 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.705 1.940 -3.251 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.242 2.680 -4.090 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.818 4.002 -3.021 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.060 5.167 -5.123 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -5.486 4.930 -3.425 1.00 0.00 H new ATOM 99 N LYS A 7 -6.992 2.979 -0.379 1.00 0.00 N ATOM 100 CA LYS A 7 -6.602 3.550 0.939 1.00 0.00 C ATOM 101 C LYS A 7 -5.410 2.801 1.640 1.00 0.00 C ATOM 102 O LYS A 7 -4.761 3.388 2.510 1.00 0.00 O ATOM 103 CB LYS A 7 -7.849 3.696 1.856 1.00 0.00 C ATOM 104 CG LYS A 7 -8.718 4.958 1.619 1.00 0.00 C ATOM 105 CD LYS A 7 -10.024 4.812 0.809 1.00 0.00 C ATOM 106 CE LYS A 7 -9.860 4.815 -0.724 1.00 0.00 C ATOM 107 NZ LYS A 7 -11.152 4.991 -1.409 1.00 0.00 N ATOM 0 H LYS A 7 -7.963 2.670 -0.422 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.204 4.546 0.744 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.478 2.815 1.725 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.515 3.698 2.894 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.977 5.370 2.594 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.097 5.698 1.115 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -10.511 3.882 1.103 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -10.695 5.625 1.086 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.181 5.616 -1.016 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.403 3.878 -1.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -11.108 4.551 -2.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -11.905 4.540 -0.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -11.356 6.006 -1.510 1.00 0.00 H new ATOM 120 N SER A 8 -5.152 1.524 1.276 1.00 0.00 N ATOM 121 CA SER A 8 -4.018 0.727 1.811 1.00 0.00 C ATOM 122 C SER A 8 -3.460 -0.302 0.774 1.00 0.00 C ATOM 123 O SER A 8 -3.279 -1.499 1.008 1.00 0.00 O ATOM 124 CB SER A 8 -4.348 0.118 3.196 1.00 0.00 C ATOM 125 OG SER A 8 -3.188 -0.454 3.789 1.00 0.00 O ATOM 0 H SER A 8 -5.724 1.014 0.602 1.00 0.00 H new ATOM 0 HA SER A 8 -3.190 1.415 1.983 1.00 0.00 H new ATOM 0 HB2 SER A 8 -4.752 0.890 3.850 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.120 -0.644 3.088 1.00 0.00 H new ATOM 0 HG SER A 8 -3.420 -0.831 4.663 1.00 0.00 H new ATOM 131 N PHE A 9 -3.147 0.285 -0.380 1.00 0.00 N ATOM 132 CA PHE A 9 -2.543 -0.305 -1.584 1.00 0.00 C ATOM 133 C PHE A 9 -1.287 0.588 -1.849 1.00 0.00 C ATOM 134 O PHE A 9 -0.182 0.068 -2.018 1.00 0.00 O ATOM 135 CB PHE A 9 -3.549 -0.327 -2.761 1.00 0.00 C ATOM 136 CG PHE A 9 -3.207 -1.320 -3.879 1.00 0.00 C ATOM 137 CD1 PHE A 9 -2.338 -0.952 -4.913 1.00 0.00 C ATOM 138 CD2 PHE A 9 -3.785 -2.595 -3.889 1.00 0.00 C ATOM 139 CE1 PHE A 9 -2.052 -1.847 -5.941 1.00 0.00 C ATOM 140 CE2 PHE A 9 -3.499 -3.487 -4.920 1.00 0.00 C ATOM 141 CZ PHE A 9 -2.635 -3.112 -5.946 1.00 0.00 C ATOM 0 H PHE A 9 -3.325 1.281 -0.513 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.262 -1.351 -1.463 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.538 -0.567 -2.371 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.609 0.674 -3.189 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.888 0.030 -4.914 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.455 -2.888 -3.094 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.378 -1.560 -6.735 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.947 -4.470 -4.924 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.417 -3.803 -6.747 1.00 0.00 H new ATOM 151 N ILE A 10 -1.486 1.931 -1.881 1.00 0.00 N ATOM 152 CA ILE A 10 -0.433 2.954 -2.058 1.00 0.00 C ATOM 153 C ILE A 10 0.439 3.029 -0.766 1.00 0.00 C ATOM 154 O ILE A 10 1.664 2.996 -0.889 1.00 0.00 O ATOM 155 CB ILE A 10 -1.065 4.282 -2.543 1.00 0.00 C ATOM 156 CG1 ILE A 10 -1.746 4.123 -3.935 1.00 0.00 C ATOM 157 CG2 ILE A 10 -0.124 5.513 -2.513 1.00 0.00 C ATOM 158 CD1 ILE A 10 -0.855 4.074 -5.190 1.00 0.00 C ATOM 0 H ILE A 10 -2.415 2.340 -1.781 1.00 0.00 H new ATOM 0 HA ILE A 10 0.267 2.687 -2.849 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.831 4.501 -1.799 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.336 3.207 -3.912 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.446 4.950 -4.058 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.662 6.391 -2.871 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.215 5.687 -1.492 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.737 5.328 -3.155 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.480 3.961 -6.076 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.282 4.998 -5.266 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.171 3.228 -5.118 1.00 0.00 H new ATOM 170 N ASN A 11 -0.179 3.128 0.441 1.00 0.00 N ATOM 171 CA ASN A 11 0.561 3.144 1.744 1.00 0.00 C ATOM 172 C ASN A 11 1.420 1.851 1.950 1.00 0.00 C ATOM 173 O ASN A 11 2.532 1.941 2.473 1.00 0.00 O ATOM 174 CB ASN A 11 -0.410 3.366 2.938 1.00 0.00 C ATOM 175 CG ASN A 11 -1.103 4.744 2.984 1.00 0.00 C ATOM 176 OD1 ASN A 11 -2.222 4.914 2.501 1.00 0.00 O ATOM 177 ND2 ASN A 11 -0.456 5.748 3.558 1.00 0.00 N ATOM 0 H ASN A 11 -1.191 3.198 0.545 1.00 0.00 H new ATOM 0 HA ASN A 11 1.252 3.986 1.708 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.178 2.593 2.907 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.145 3.227 3.866 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.885 6.672 3.602 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.471 5.597 3.955 1.00 0.00 H new ATOM 184 N ASN A 12 0.900 0.674 1.526 1.00 0.00 N ATOM 185 CA ASN A 12 1.614 -0.630 1.592 1.00 0.00 C ATOM 186 C ASN A 12 2.880 -0.662 0.663 1.00 0.00 C ATOM 187 O ASN A 12 3.917 -1.185 1.081 1.00 0.00 O ATOM 188 CB ASN A 12 0.596 -1.773 1.288 1.00 0.00 C ATOM 189 CG ASN A 12 0.907 -3.175 1.861 1.00 0.00 C ATOM 190 OD1 ASN A 12 0.075 -3.786 2.531 1.00 0.00 O ATOM 191 ND2 ASN A 12 2.081 -3.729 1.605 1.00 0.00 N ATOM 0 H ASN A 12 -0.035 0.599 1.125 1.00 0.00 H new ATOM 0 HA ASN A 12 2.009 -0.779 2.597 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -0.379 -1.464 1.664 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.506 -1.864 0.206 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.294 -4.660 1.963 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.773 -3.225 1.050 1.00 0.00 H new ATOM 198 N ARG A 13 2.802 -0.088 -0.563 1.00 0.00 N ATOM 199 CA ARG A 13 3.939 -0.008 -1.517 1.00 0.00 C ATOM 200 C ARG A 13 5.170 0.821 -1.070 1.00 0.00 C ATOM 201 O ARG A 13 6.257 0.530 -1.575 1.00 0.00 O ATOM 202 CB ARG A 13 3.450 0.408 -2.933 1.00 0.00 C ATOM 203 CG ARG A 13 2.519 -0.585 -3.670 1.00 0.00 C ATOM 204 CD ARG A 13 3.140 -1.967 -3.979 1.00 0.00 C ATOM 205 NE ARG A 13 2.200 -2.882 -4.676 1.00 0.00 N ATOM 206 CZ ARG A 13 1.246 -3.621 -4.071 1.00 0.00 C ATOM 207 NH1 ARG A 13 1.003 -3.599 -2.761 1.00 0.00 N ATOM 208 NH2 ARG A 13 0.505 -4.412 -4.824 1.00 0.00 N ATOM 0 H ARG A 13 1.945 0.335 -0.920 1.00 0.00 H new ATOM 0 HA ARG A 13 4.327 -1.026 -1.543 1.00 0.00 H new ATOM 0 HB2 ARG A 13 2.929 1.361 -2.846 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.326 0.580 -3.558 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.623 -0.734 -3.067 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.200 -0.131 -4.608 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.029 -1.830 -4.595 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.465 -2.430 -3.047 1.00 0.00 H new ATOM 0 HE ARG A 13 2.282 -2.958 -5.690 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.555 -2.997 -2.150 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.265 -4.184 -2.369 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.662 -4.451 -5.831 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.225 -4.984 -4.399 1.00 0.00 H new ATOM 221 N LEU A 14 5.047 1.831 -0.176 1.00 0.00 N ATOM 222 CA LEU A 14 6.214 2.606 0.330 1.00 0.00 C ATOM 223 C LEU A 14 7.185 1.670 1.123 1.00 0.00 C ATOM 224 O LEU A 14 8.398 1.756 0.924 1.00 0.00 O ATOM 225 CB LEU A 14 5.781 3.857 1.153 1.00 0.00 C ATOM 226 CG LEU A 14 5.319 5.137 0.401 1.00 0.00 C ATOM 227 CD1 LEU A 14 6.336 5.628 -0.648 1.00 0.00 C ATOM 228 CD2 LEU A 14 3.921 5.021 -0.227 1.00 0.00 C ATOM 0 H LEU A 14 4.153 2.131 0.212 1.00 0.00 H new ATOM 0 HA LEU A 14 6.759 2.997 -0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.967 3.551 1.811 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.619 4.136 1.791 1.00 0.00 H new ATOM 0 HG LEU A 14 5.258 5.890 1.187 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.952 6.524 -1.136 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.282 5.859 -0.158 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.495 4.849 -1.394 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.671 5.953 -0.733 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.913 4.203 -0.948 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.187 4.824 0.554 1.00 0.00 H new ATOM 240 N LEU A 15 6.648 0.781 1.988 1.00 0.00 N ATOM 241 CA LEU A 15 7.432 -0.216 2.755 1.00 0.00 C ATOM 242 C LEU A 15 8.045 -1.299 1.812 1.00 0.00 C ATOM 243 O LEU A 15 9.122 -1.796 2.135 1.00 0.00 O ATOM 244 CB LEU A 15 6.613 -0.873 3.906 1.00 0.00 C ATOM 245 CG LEU A 15 5.949 0.011 5.005 1.00 0.00 C ATOM 246 CD1 LEU A 15 6.873 1.120 5.544 1.00 0.00 C ATOM 247 CD2 LEU A 15 4.591 0.601 4.578 1.00 0.00 C ATOM 0 H LEU A 15 5.647 0.734 2.176 1.00 0.00 H new ATOM 0 HA LEU A 15 8.249 0.330 3.227 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.821 -1.461 3.443 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.275 -1.574 4.413 1.00 0.00 H new ATOM 0 HG LEU A 15 5.762 -0.683 5.824 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.345 1.695 6.305 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.764 0.670 5.982 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.164 1.780 4.727 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.185 1.205 5.390 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.727 1.225 3.695 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.899 -0.209 4.347 1.00 0.00 H new ATOM 259 N ASN A 16 7.385 -1.686 0.689 1.00 0.00 N ATOM 260 CA ASN A 16 7.931 -2.663 -0.288 1.00 0.00 C ATOM 261 C ASN A 16 9.103 -2.035 -1.103 1.00 0.00 C ATOM 262 O ASN A 16 10.104 -2.718 -1.323 1.00 0.00 O ATOM 263 CB ASN A 16 6.783 -3.229 -1.173 1.00 0.00 C ATOM 264 CG ASN A 16 6.912 -4.702 -1.601 1.00 0.00 C ATOM 265 OD1 ASN A 16 6.080 -5.546 -1.269 1.00 0.00 O ATOM 266 ND2 ASN A 16 7.941 -5.030 -2.358 1.00 0.00 N ATOM 0 H ASN A 16 6.463 -1.331 0.437 1.00 0.00 H new ATOM 0 HA ASN A 16 8.363 -3.513 0.241 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.844 -3.111 -0.631 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.711 -2.617 -2.072 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.054 -5.993 -2.675 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.623 -4.321 -2.626 1.00 0.00 H new ATOM 273 N GLU A 17 8.982 -0.763 -1.554 1.00 0.00 N ATOM 274 CA GLU A 17 10.076 -0.056 -2.283 1.00 0.00 C ATOM 275 C GLU A 17 11.361 0.140 -1.386 1.00 0.00 C ATOM 276 O GLU A 17 12.486 0.015 -1.876 1.00 0.00 O ATOM 277 CB GLU A 17 9.656 1.223 -3.051 1.00 0.00 C ATOM 278 CG GLU A 17 9.290 2.453 -2.220 1.00 0.00 C ATOM 279 CD GLU A 17 9.076 3.722 -3.044 1.00 0.00 C ATOM 280 OE1 GLU A 17 8.004 4.014 -3.575 1.00 0.00 O ATOM 281 OE2 GLU A 17 10.212 4.487 -3.122 1.00 0.00 O ATOM 0 H GLU A 17 8.140 -0.201 -1.428 1.00 0.00 H new ATOM 0 HA GLU A 17 10.349 -0.739 -3.088 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.472 1.498 -3.719 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.801 0.974 -3.679 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.381 2.241 -1.657 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.081 2.635 -1.492 1.00 0.00 H new ATOM 289 N HIS A 18 11.159 0.426 -0.079 1.00 0.00 N ATOM 290 CA HIS A 18 12.223 0.597 0.943 1.00 0.00 C ATOM 291 C HIS A 18 12.858 -0.746 1.407 1.00 0.00 C ATOM 292 O HIS A 18 14.083 -0.886 1.355 1.00 0.00 O ATOM 293 CB HIS A 18 11.655 1.406 2.137 1.00 0.00 C ATOM 294 CG HIS A 18 12.157 2.847 2.199 1.00 0.00 C ATOM 295 ND1 HIS A 18 11.422 3.956 1.789 1.00 0.00 N ATOM 296 CD2 HIS A 18 13.407 3.239 2.712 1.00 0.00 C ATOM 297 CE1 HIS A 18 12.329 4.941 2.105 1.00 0.00 C ATOM 298 NE2 HIS A 18 13.538 4.612 2.656 1.00 0.00 N ATOM 0 H HIS A 18 10.223 0.548 0.307 1.00 0.00 H new ATOM 0 HA HIS A 18 13.041 1.150 0.482 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.567 1.412 2.075 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.918 0.899 3.065 1.00 0.00 H new ATOM 0 HD2 HIS A 18 14.157 2.562 3.095 1.00 0.00 H new ATOM 0 HE1 HIS A 18 12.086 5.977 1.918 1.00 0.00 H new ATOM 0 HE2 HIS A 18 14.313 5.210 2.943 1.00 0.00 H new ATOM 306 N ALA A 19 12.028 -1.710 1.858 1.00 0.00 N ATOM 307 CA ALA A 19 12.508 -3.038 2.333 1.00 0.00 C ATOM 308 C ALA A 19 13.019 -3.975 1.207 1.00 0.00 C ATOM 309 O ALA A 19 14.189 -4.370 1.235 1.00 0.00 O ATOM 310 CB ALA A 19 11.437 -3.704 3.221 1.00 0.00 C ATOM 0 H ALA A 19 11.015 -1.598 1.906 1.00 0.00 H new ATOM 0 HA ALA A 19 13.395 -2.852 2.938 1.00 0.00 H new ATOM 0 HB1 ALA A 19 11.799 -4.674 3.562 1.00 0.00 H new ATOM 0 HB2 ALA A 19 11.233 -3.069 4.083 1.00 0.00 H new ATOM 0 HB3 ALA A 19 10.521 -3.840 2.646 1.00 0.00 H new ATOM 316 N HIS A 20 12.160 -4.310 0.226 1.00 0.00 N ATOM 317 CA HIS A 20 12.549 -5.164 -0.927 1.00 0.00 C ATOM 318 C HIS A 20 13.191 -4.300 -2.053 1.00 0.00 C ATOM 319 O HIS A 20 12.573 -3.400 -2.624 1.00 0.00 O ATOM 320 CB HIS A 20 11.346 -5.990 -1.404 1.00 0.00 C ATOM 321 CG HIS A 20 11.751 -7.136 -2.322 1.00 0.00 C ATOM 322 ND1 HIS A 20 11.117 -7.450 -3.519 1.00 0.00 N ATOM 323 CD2 HIS A 20 12.826 -8.007 -2.078 1.00 0.00 C ATOM 324 CE1 HIS A 20 11.898 -8.516 -3.896 1.00 0.00 C ATOM 325 NE2 HIS A 20 12.938 -8.923 -3.104 1.00 0.00 N ATOM 0 H HIS A 20 11.187 -4.004 0.203 1.00 0.00 H new ATOM 0 HA HIS A 20 13.313 -5.877 -0.616 1.00 0.00 H new ATOM 0 HB2 HIS A 20 10.819 -6.391 -0.538 1.00 0.00 H new ATOM 0 HB3 HIS A 20 10.647 -5.338 -1.929 1.00 0.00 H new ATOM 0 HD2 HIS A 20 13.471 -7.966 -1.213 1.00 0.00 H new ATOM 0 HE1 HIS A 20 11.691 -9.035 -4.820 1.00 0.00 H new ATOM 0 HE2 HIS A 20 13.604 -9.684 -3.235 1.00 0.00 H new TER 333 HIS A 20 END