USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 158 hydrogens (0 hets) HEADER CELL INVASION 04-SEP-14 2MU8 TITLE RESIDUES BELONGING THE N-TERMINAL REGION DERIVED OF MEROZOITE SURFACE TITLE 2 PROTEIN-2 OF PLASMODIUM FALCIPARUM COMPND MOL_ID: 1; COMPND 2 MOLECULE: MSP-2 PEPTIDE; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; SOURCE 4 ORGANISM_TAXID: 5833; SOURCE 5 OTHER_DETAILS: SYNTHETIC PEPTIDE OF 20 RESIDUES LENGTH FROM MSP-2 SOURCE 6 PROTEIN OF PLASMODIUM FALCIPARUM KEYWDS MEROZOITE SURFACE PROTEIN 2, CLASSIC BETA-TURN, CELL INVASION EXPDTA SOLUTION NMR AUTHOR G.CIFUENTES,M.E.PATARROYO,M.URQUIZA,L.E.RAMIREZ,C.REYES,R.RODRIGUEZ REVDAT 2 09-DEC-15 2MU8 1 JRNL TITLE REVDAT 1 12-NOV-14 2MU8 0 JRNL AUTH G.CIFUENTES,M.E.PATARROYO,M.URQUIZA,L.E.RAMIREZ,C.REYES, JRNL AUTH 2 R.RODRIGUEZ JRNL TITL DISTORTING MALARIA PEPTIDE BACKBONE STRUCTURE TO ENABLE JRNL TITL 2 FITTING INTO MHC CLASS II MOLECULES RENDERS MODIFIED JRNL TITL 3 PEPTIDES IMMUNOGENIC AND PROTECTIVE. JRNL REF J.MED.CHEM. V. 46 2250 2003 JRNL REFN ISSN 0022-2623 JRNL PMID 12747797 JRNL DOI 10.1021/JM020440W REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : INSIGHT II II REMARK 3 AUTHORS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 2MU8 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 08-SEP-14. REMARK 100 THE RCSB ID CODE IS RCSB104051. 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 ATM REMARK 210 SAMPLE CONTENTS : 10.0 MG/ML, DMSO-D6 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 : 500 MHZ REMARK 210 SPECTROMETER MODEL : DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : TOPSPIN, INSIGHT II II REMARK 210 METHOD USED : DGSA-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 3 CD GLU A 3 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 20 NE - CZ - NH1 ANGL. DEV. = 3.7 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 2 77.16 56.45 REMARK 500 ILE A 11 169.41 50.14 REMARK 500 ASN A 12 48.01 74.23 REMARK 500 ALA A 14 68.00 -177.28 REMARK 500 ASN A 16 44.20 -103.98 REMARK 500 SER A 18 65.47 65.48 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 25202 RELATED DB: BMRB REMARK 900 RELATED ID: 2MU7 RELATED DB: PDB DBREF 2MU8 A 1 20 PDB 2MU8 2MU8 1 20 SEQRES 1 A 20 LYS ASN GLU SER LYS TYR SER ASN THR PHE ILE ASN ASN SEQRES 2 A 20 ALA TYR ASN MET SER ILE ARG 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 49:sc= 0.096 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 ASN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.567 -0.335 -10.549 1.00 0.00 N ATOM 2 CA LYS A 1 -12.897 -1.275 -11.490 1.00 0.00 C ATOM 3 C LYS A 1 -11.352 -1.218 -11.303 1.00 0.00 C ATOM 4 O LYS A 1 -10.721 -0.190 -11.569 1.00 0.00 O ATOM 5 CB LYS A 1 -13.366 -1.037 -12.955 1.00 0.00 C ATOM 6 CG LYS A 1 -13.122 0.355 -13.590 1.00 0.00 C ATOM 7 CD LYS A 1 -13.682 0.471 -15.024 1.00 0.00 C ATOM 8 CE LYS A 1 -13.507 1.856 -15.678 1.00 0.00 C ATOM 9 NZ LYS A 1 -12.106 2.168 -16.023 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.597 -0.383 -10.685 1.00 0.00 H new ATOM 0 H2 LYS A 1 -13.334 -0.599 -9.570 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.239 0.634 -10.734 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.197 -2.296 -11.254 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.877 -1.780 -13.585 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.436 -1.238 -12.998 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.582 1.119 -12.964 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.051 0.558 -13.607 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -13.194 -0.275 -15.651 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -14.744 0.226 -15.005 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.115 1.903 -16.581 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -13.885 2.621 -14.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.057 3.111 -16.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -11.525 2.154 -15.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.747 1.459 -16.694 1.00 0.00 H new ATOM 22 N ASN A 2 -10.765 -2.335 -10.818 1.00 0.00 N ATOM 23 CA ASN A 2 -9.302 -2.491 -10.561 1.00 0.00 C ATOM 24 C ASN A 2 -8.749 -1.398 -9.588 1.00 0.00 C ATOM 25 O ASN A 2 -8.106 -0.433 -10.015 1.00 0.00 O ATOM 26 CB ASN A 2 -8.534 -2.658 -11.904 1.00 0.00 C ATOM 27 CG ASN A 2 -7.059 -3.085 -11.769 1.00 0.00 C ATOM 28 OD1 ASN A 2 -6.753 -4.240 -11.474 1.00 0.00 O ATOM 29 ND2 ASN A 2 -6.122 -2.173 -11.981 1.00 0.00 N ATOM 0 H ASN A 2 -11.298 -3.173 -10.588 1.00 0.00 H new ATOM 0 HA ASN A 2 -9.126 -3.416 -10.012 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -9.055 -3.397 -12.512 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -8.574 -1.713 -12.446 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -5.137 -2.425 -11.900 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -6.385 -1.218 -12.225 1.00 0.00 H new ATOM 36 N GLU A 3 -9.019 -1.572 -8.281 1.00 0.00 N ATOM 37 CA GLU A 3 -8.580 -0.636 -7.224 1.00 0.00 C ATOM 38 C GLU A 3 -7.225 -1.104 -6.627 1.00 0.00 C ATOM 39 O GLU A 3 -7.125 -2.192 -6.049 1.00 0.00 O ATOM 40 CB GLU A 3 -9.688 -0.559 -6.142 1.00 0.00 C ATOM 41 CG GLU A 3 -10.993 0.141 -6.590 1.00 0.00 C ATOM 42 CD GLU A 3 -12.051 0.196 -5.486 1.00 0.00 C ATOM 43 OE1 GLU A 3 -12.151 1.129 -4.690 1.00 0.00 O ATOM 44 OE2 GLU A 3 -12.867 -0.906 -5.494 1.00 0.00 O ATOM 0 H GLU A 3 -9.549 -2.367 -7.925 1.00 0.00 H new ATOM 0 HA GLU A 3 -8.424 0.360 -7.638 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -9.929 -1.571 -5.818 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -9.291 -0.033 -5.274 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -10.762 1.155 -6.915 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -11.403 -0.384 -7.453 1.00 0.00 H new ATOM 52 N SER A 4 -6.194 -0.253 -6.772 1.00 0.00 N ATOM 53 CA SER A 4 -4.832 -0.527 -6.242 1.00 0.00 C ATOM 54 C SER A 4 -4.731 -0.044 -4.770 1.00 0.00 C ATOM 55 O SER A 4 -4.964 1.132 -4.469 1.00 0.00 O ATOM 56 CB SER A 4 -3.771 0.163 -7.128 1.00 0.00 C ATOM 57 OG SER A 4 -3.744 -0.409 -8.432 1.00 0.00 O ATOM 0 H SER A 4 -6.273 0.641 -7.256 1.00 0.00 H new ATOM 0 HA SER A 4 -4.645 -1.601 -6.263 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.989 1.229 -7.199 1.00 0.00 H new ATOM 0 HB3 SER A 4 -2.789 0.069 -6.665 1.00 0.00 H new ATOM 0 HG SER A 4 -3.066 0.045 -8.975 1.00 0.00 H new ATOM 63 N LYS A 5 -4.400 -0.979 -3.862 1.00 0.00 N ATOM 64 CA LYS A 5 -4.234 -0.722 -2.430 1.00 0.00 C ATOM 65 C LYS A 5 -2.789 -1.185 -2.105 1.00 0.00 C ATOM 66 O LYS A 5 -2.489 -2.371 -1.917 1.00 0.00 O ATOM 67 CB LYS A 5 -5.277 -1.527 -1.635 1.00 0.00 C ATOM 68 CG LYS A 5 -6.753 -1.056 -1.697 1.00 0.00 C ATOM 69 CD LYS A 5 -7.065 0.376 -1.210 1.00 0.00 C ATOM 70 CE LYS A 5 -6.782 0.623 0.285 1.00 0.00 C ATOM 71 NZ LYS A 5 -7.142 1.996 0.683 1.00 0.00 N ATOM 0 H LYS A 5 -4.238 -1.954 -4.114 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.381 0.325 -2.165 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.240 -2.559 -1.983 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.970 -1.532 -0.589 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.090 -1.141 -2.730 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.353 -1.750 -1.108 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.478 1.081 -1.798 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.115 0.592 -1.408 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.346 -0.091 0.886 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.726 0.449 0.490 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.939 2.129 1.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.586 2.676 0.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.155 2.153 0.510 1.00 0.00 H new ATOM 84 N TYR A 6 -1.914 -0.183 -2.091 1.00 0.00 N ATOM 85 CA TYR A 6 -0.471 -0.343 -1.770 1.00 0.00 C ATOM 86 C TYR A 6 -0.019 0.875 -0.918 1.00 0.00 C ATOM 87 O TYR A 6 0.691 1.774 -1.387 1.00 0.00 O ATOM 88 CB TYR A 6 0.414 -0.542 -3.042 1.00 0.00 C ATOM 89 CG TYR A 6 0.153 -1.820 -3.863 1.00 0.00 C ATOM 90 CD1 TYR A 6 0.730 -3.039 -3.489 1.00 0.00 C ATOM 91 CD2 TYR A 6 -0.683 -1.774 -4.985 1.00 0.00 C ATOM 92 CE1 TYR A 6 0.469 -4.195 -4.222 1.00 0.00 C ATOM 93 CE2 TYR A 6 -0.947 -2.931 -5.714 1.00 0.00 C ATOM 94 CZ TYR A 6 -0.369 -4.141 -5.334 1.00 0.00 C ATOM 95 OH TYR A 6 -0.624 -5.279 -6.057 1.00 0.00 O ATOM 0 H TYR A 6 -2.175 0.780 -2.303 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.336 -1.258 -1.193 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.272 0.319 -3.695 1.00 0.00 H new ATOM 0 HB3 TYR A 6 1.460 -0.540 -2.735 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.381 -3.084 -2.628 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.126 -0.836 -5.287 1.00 0.00 H new ATOM 0 HE1 TYR A 6 0.916 -5.133 -3.928 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.600 -2.891 -6.574 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.228 -5.067 -6.799 1.00 0.00 H new ATOM 105 N SER A 7 -0.495 0.893 0.349 1.00 0.00 N ATOM 106 CA SER A 7 -0.165 1.932 1.371 1.00 0.00 C ATOM 107 C SER A 7 -0.319 3.395 0.872 1.00 0.00 C ATOM 108 O SER A 7 0.637 4.172 0.861 1.00 0.00 O ATOM 109 CB SER A 7 1.197 1.625 2.046 1.00 0.00 C ATOM 110 OG SER A 7 2.295 1.758 1.147 1.00 0.00 O ATOM 0 H SER A 7 -1.130 0.177 0.702 1.00 0.00 H new ATOM 0 HA SER A 7 -0.926 1.866 2.148 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.340 2.299 2.891 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.180 0.611 2.446 1.00 0.00 H new ATOM 0 HG SER A 7 2.230 2.615 0.676 1.00 0.00 H new ATOM 116 N ASN A 8 -1.543 3.734 0.420 1.00 0.00 N ATOM 117 CA ASN A 8 -1.929 5.064 -0.113 1.00 0.00 C ATOM 118 C ASN A 8 -0.968 5.687 -1.154 1.00 0.00 C ATOM 119 O ASN A 8 -0.599 6.864 -1.126 1.00 0.00 O ATOM 120 CB ASN A 8 -2.366 5.908 1.104 1.00 0.00 C ATOM 121 CG ASN A 8 -3.337 7.054 0.787 1.00 0.00 C ATOM 122 OD1 ASN A 8 -2.994 8.235 0.823 1.00 0.00 O ATOM 123 ND2 ASN A 8 -4.571 6.692 0.470 1.00 0.00 N ATOM 0 H ASN A 8 -2.318 3.071 0.414 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.781 4.989 -0.789 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -2.833 5.248 1.835 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.476 6.326 1.575 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.269 7.401 0.247 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -4.823 5.704 0.449 1.00 0.00 H new ATOM 130 N THR A 9 -0.640 4.791 -2.100 1.00 0.00 N ATOM 131 CA THR A 9 0.223 5.053 -3.274 1.00 0.00 C ATOM 132 C THR A 9 1.677 5.512 -2.910 1.00 0.00 C ATOM 133 O THR A 9 2.214 6.497 -3.421 1.00 0.00 O ATOM 134 CB THR A 9 -0.622 5.902 -4.273 1.00 0.00 C ATOM 135 OG1 THR A 9 -1.864 5.258 -4.564 1.00 0.00 O ATOM 136 CG2 THR A 9 0.025 6.168 -5.627 1.00 0.00 C ATOM 0 H THR A 9 -0.978 3.829 -2.071 1.00 0.00 H new ATOM 0 HA THR A 9 0.495 4.141 -3.805 1.00 0.00 H new ATOM 0 HB THR A 9 -0.734 6.852 -3.750 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.379 5.808 -5.191 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.649 6.766 -6.241 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.961 6.708 -5.483 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.226 5.220 -6.127 1.00 0.00 H new ATOM 144 N PHE A 10 2.291 4.722 -2.013 1.00 0.00 N ATOM 145 CA PHE A 10 3.689 4.888 -1.520 1.00 0.00 C ATOM 146 C PHE A 10 4.596 3.604 -1.517 1.00 0.00 C ATOM 147 O PHE A 10 5.748 3.619 -1.076 1.00 0.00 O ATOM 148 CB PHE A 10 3.593 5.458 -0.090 1.00 0.00 C ATOM 149 CG PHE A 10 2.932 6.841 0.142 1.00 0.00 C ATOM 150 CD1 PHE A 10 3.252 7.942 -0.664 1.00 0.00 C ATOM 151 CD2 PHE A 10 1.986 6.998 1.161 1.00 0.00 C ATOM 152 CE1 PHE A 10 2.599 9.159 -0.485 1.00 0.00 C ATOM 153 CE2 PHE A 10 1.335 8.216 1.340 1.00 0.00 C ATOM 154 CZ PHE A 10 1.639 9.294 0.513 1.00 0.00 C ATOM 0 H PHE A 10 1.821 3.921 -1.591 1.00 0.00 H new ATOM 0 HA PHE A 10 4.189 5.549 -2.228 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.050 4.732 0.514 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.606 5.510 0.309 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.009 7.846 -1.428 1.00 0.00 H new ATOM 0 HD2 PHE A 10 1.759 6.168 1.814 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.838 9.998 -1.121 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.595 8.324 2.119 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.129 10.237 0.646 1.00 0.00 H new ATOM 164 N ILE A 11 4.021 2.532 -2.057 1.00 0.00 N ATOM 165 CA ILE A 11 4.581 1.177 -2.277 1.00 0.00 C ATOM 166 C ILE A 11 5.278 0.494 -1.044 1.00 0.00 C ATOM 167 O ILE A 11 5.491 1.066 0.029 1.00 0.00 O ATOM 168 CB ILE A 11 5.245 1.261 -3.708 1.00 0.00 C ATOM 169 CG1 ILE A 11 4.213 1.303 -4.889 1.00 0.00 C ATOM 170 CG2 ILE A 11 6.276 0.167 -4.075 1.00 0.00 C ATOM 171 CD1 ILE A 11 3.180 2.440 -4.990 1.00 0.00 C ATOM 0 H ILE A 11 3.057 2.583 -2.388 1.00 0.00 H new ATOM 0 HA ILE A 11 3.847 0.372 -2.317 1.00 0.00 H new ATOM 0 HB ILE A 11 5.776 2.207 -3.600 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.786 1.307 -5.816 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.657 0.366 -4.863 1.00 0.00 H new ATOM 0 HG21 ILE A 11 6.652 0.345 -5.083 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.105 0.196 -3.368 1.00 0.00 H new ATOM 0 HG23 ILE A 11 5.798 -0.812 -4.033 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.559 2.290 -5.873 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.551 2.440 -4.100 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.698 3.396 -5.068 1.00 0.00 H new ATOM 183 N ASN A 12 5.557 -0.801 -1.245 1.00 0.00 N ATOM 184 CA ASN A 12 6.204 -1.739 -0.269 1.00 0.00 C ATOM 185 C ASN A 12 5.217 -2.157 0.872 1.00 0.00 C ATOM 186 O ASN A 12 5.561 -2.201 2.057 1.00 0.00 O ATOM 187 CB ASN A 12 7.606 -1.297 0.260 1.00 0.00 C ATOM 188 CG ASN A 12 8.726 -1.191 -0.792 1.00 0.00 C ATOM 189 OD1 ASN A 12 9.415 -2.164 -1.096 1.00 0.00 O ATOM 190 ND2 ASN A 12 8.936 -0.011 -1.351 1.00 0.00 N ATOM 0 H ASN A 12 5.334 -1.261 -2.128 1.00 0.00 H new ATOM 0 HA ASN A 12 6.433 -2.632 -0.850 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.499 -0.327 0.746 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.922 -2.004 1.027 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.677 0.101 -2.043 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.357 0.787 -1.090 1.00 0.00 H new ATOM 197 N ASN A 13 4.000 -2.553 0.450 1.00 0.00 N ATOM 198 CA ASN A 13 2.901 -2.980 1.320 1.00 0.00 C ATOM 199 C ASN A 13 2.915 -4.512 1.580 1.00 0.00 C ATOM 200 O ASN A 13 2.345 -5.282 0.799 1.00 0.00 O ATOM 201 CB ASN A 13 1.580 -2.446 0.694 1.00 0.00 C ATOM 202 CG ASN A 13 0.331 -2.571 1.589 1.00 0.00 C ATOM 203 OD1 ASN A 13 0.180 -1.857 2.580 1.00 0.00 O ATOM 204 ND2 ASN A 13 -0.584 -3.469 1.258 1.00 0.00 N ATOM 0 H ASN A 13 3.753 -2.583 -0.539 1.00 0.00 H new ATOM 0 HA ASN A 13 3.009 -2.557 2.319 1.00 0.00 H new ATOM 0 HB2 ASN A 13 1.718 -1.396 0.435 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.395 -2.982 -0.237 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.424 -3.574 1.826 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -0.449 -4.055 0.435 1.00 0.00 H new ATOM 211 N ALA A 14 3.593 -4.928 2.667 1.00 0.00 N ATOM 212 CA ALA A 14 3.682 -6.339 3.112 1.00 0.00 C ATOM 213 C ALA A 14 4.493 -6.409 4.442 1.00 0.00 C ATOM 214 O ALA A 14 5.605 -6.947 4.485 1.00 0.00 O ATOM 215 CB ALA A 14 4.238 -7.325 2.050 1.00 0.00 C ATOM 0 H ALA A 14 4.104 -4.286 3.273 1.00 0.00 H new ATOM 0 HA ALA A 14 2.659 -6.679 3.276 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.266 -8.332 2.467 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.594 -7.314 1.171 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.246 -7.023 1.765 1.00 0.00 H new ATOM 221 N TYR A 15 3.924 -5.864 5.547 1.00 0.00 N ATOM 222 CA TYR A 15 4.514 -5.828 6.907 1.00 0.00 C ATOM 223 C TYR A 15 5.957 -5.254 6.949 1.00 0.00 C ATOM 224 O TYR A 15 6.927 -5.906 7.346 1.00 0.00 O ATOM 225 CB TYR A 15 4.211 -7.192 7.562 1.00 0.00 C ATOM 226 CG TYR A 15 4.355 -7.238 9.093 1.00 0.00 C ATOM 227 CD1 TYR A 15 3.331 -6.745 9.911 1.00 0.00 C ATOM 228 CD2 TYR A 15 5.502 -7.778 9.685 1.00 0.00 C ATOM 229 CE1 TYR A 15 3.455 -6.788 11.298 1.00 0.00 C ATOM 230 CE2 TYR A 15 5.625 -7.821 11.072 1.00 0.00 C ATOM 231 CZ TYR A 15 4.601 -7.327 11.879 1.00 0.00 C ATOM 232 OH TYR A 15 4.720 -7.372 13.245 1.00 0.00 O ATOM 0 H TYR A 15 3.006 -5.421 5.512 1.00 0.00 H new ATOM 0 HA TYR A 15 4.050 -5.082 7.552 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.193 -7.482 7.301 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.876 -7.939 7.129 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.440 -6.329 9.464 1.00 0.00 H new ATOM 0 HD2 TYR A 15 6.296 -8.164 9.063 1.00 0.00 H new ATOM 0 HE1 TYR A 15 2.663 -6.403 11.923 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.514 -8.237 11.522 1.00 0.00 H new ATOM 0 HH TYR A 15 5.579 -7.779 13.485 1.00 0.00 H new ATOM 242 N ASN A 16 6.014 -3.993 6.497 1.00 0.00 N ATOM 243 CA ASN A 16 7.261 -3.184 6.415 1.00 0.00 C ATOM 244 C ASN A 16 7.392 -2.105 7.535 1.00 0.00 C ATOM 245 O ASN A 16 7.814 -0.964 7.325 1.00 0.00 O ATOM 246 CB ASN A 16 7.321 -2.638 4.960 1.00 0.00 C ATOM 247 CG ASN A 16 8.742 -2.325 4.462 1.00 0.00 C ATOM 248 OD1 ASN A 16 9.149 -1.167 4.369 1.00 0.00 O ATOM 249 ND2 ASN A 16 9.529 -3.348 4.161 1.00 0.00 N ATOM 0 H ASN A 16 5.189 -3.490 6.171 1.00 0.00 H new ATOM 0 HA ASN A 16 8.140 -3.797 6.615 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.866 -3.368 4.291 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.719 -1.731 4.899 1.00 0.00 H new ATOM 0 HD21 ASN A 16 10.485 -3.181 3.848 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.178 -4.302 4.243 1.00 0.00 H new ATOM 256 N MET A 17 7.060 -2.571 8.749 1.00 0.00 N ATOM 257 CA MET A 17 7.111 -1.828 10.037 1.00 0.00 C ATOM 258 C MET A 17 6.216 -0.553 10.032 1.00 0.00 C ATOM 259 O MET A 17 6.703 0.582 10.067 1.00 0.00 O ATOM 260 CB MET A 17 8.598 -1.655 10.451 1.00 0.00 C ATOM 261 CG MET A 17 8.859 -1.024 11.829 1.00 0.00 C ATOM 262 SD MET A 17 8.064 -2.005 13.120 1.00 0.00 S ATOM 263 CE MET A 17 8.444 -1.012 14.577 1.00 0.00 C ATOM 0 H MET A 17 6.730 -3.528 8.875 1.00 0.00 H new ATOM 0 HA MET A 17 6.647 -2.401 10.839 1.00 0.00 H new ATOM 0 HB2 MET A 17 9.074 -2.635 10.429 1.00 0.00 H new ATOM 0 HB3 MET A 17 9.093 -1.043 9.697 1.00 0.00 H new ATOM 0 HG2 MET A 17 9.932 -0.966 12.014 1.00 0.00 H new ATOM 0 HG3 MET A 17 8.476 -0.004 11.849 1.00 0.00 H new ATOM 0 HE1 MET A 17 8.019 -1.487 15.462 1.00 0.00 H new ATOM 0 HE2 MET A 17 9.525 -0.933 14.691 1.00 0.00 H new ATOM 0 HE3 MET A 17 8.017 -0.016 14.460 1.00 0.00 H new ATOM 273 N SER A 18 4.888 -0.792 9.977 1.00 0.00 N ATOM 274 CA SER A 18 3.839 0.280 9.958 1.00 0.00 C ATOM 275 C SER A 18 3.919 1.134 8.658 1.00 0.00 C ATOM 276 O SER A 18 4.214 2.334 8.684 1.00 0.00 O ATOM 277 CB SER A 18 3.790 1.122 11.261 1.00 0.00 C ATOM 278 OG SER A 18 3.469 0.308 12.382 1.00 0.00 O ATOM 0 H SER A 18 4.500 -1.735 9.944 1.00 0.00 H new ATOM 0 HA SER A 18 2.873 -0.225 9.935 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.753 1.606 11.422 1.00 0.00 H new ATOM 0 HB3 SER A 18 3.049 1.915 11.158 1.00 0.00 H new ATOM 0 HG SER A 18 3.446 0.860 13.191 1.00 0.00 H new ATOM 284 N ILE A 19 3.636 0.470 7.522 1.00 0.00 N ATOM 285 CA ILE A 19 3.657 1.100 6.171 1.00 0.00 C ATOM 286 C ILE A 19 2.227 1.630 5.838 1.00 0.00 C ATOM 287 O ILE A 19 1.334 0.866 5.457 1.00 0.00 O ATOM 288 CB ILE A 19 4.316 0.122 5.130 1.00 0.00 C ATOM 289 CG1 ILE A 19 4.580 0.767 3.739 1.00 0.00 C ATOM 290 CG2 ILE A 19 3.581 -1.232 4.930 1.00 0.00 C ATOM 291 CD1 ILE A 19 5.599 1.915 3.710 1.00 0.00 C ATOM 0 H ILE A 19 3.385 -0.519 7.505 1.00 0.00 H new ATOM 0 HA ILE A 19 4.297 1.982 6.132 1.00 0.00 H new ATOM 0 HB ILE A 19 5.271 -0.096 5.607 1.00 0.00 H new ATOM 0 HG12 ILE A 19 4.922 -0.013 3.058 1.00 0.00 H new ATOM 0 HG13 ILE A 19 3.633 1.139 3.348 1.00 0.00 H new ATOM 0 HG21 ILE A 19 4.116 -1.831 4.193 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.544 -1.770 5.877 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.566 -1.047 4.579 1.00 0.00 H new ATOM 0 HD11 ILE A 19 5.701 2.285 2.690 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.256 2.723 4.357 1.00 0.00 H new ATOM 0 HD13 ILE A 19 6.565 1.553 4.063 1.00 0.00 H new ATOM 303 N ARG A 20 2.033 2.950 6.020 1.00 0.00 N ATOM 304 CA ARG A 20 0.739 3.641 5.759 1.00 0.00 C ATOM 305 C ARG A 20 0.897 4.697 4.632 1.00 0.00 C ATOM 306 O ARG A 20 1.978 5.189 4.300 1.00 0.00 O ATOM 307 CB ARG A 20 0.215 4.351 7.039 1.00 0.00 C ATOM 308 CG ARG A 20 -0.390 3.480 8.169 1.00 0.00 C ATOM 309 CD ARG A 20 0.618 2.686 9.031 1.00 0.00 C ATOM 310 NE ARG A 20 0.000 2.098 10.246 1.00 0.00 N ATOM 311 CZ ARG A 20 -0.037 2.687 11.460 1.00 0.00 C ATOM 312 NH1 ARG A 20 0.469 3.891 11.719 1.00 0.00 N ATOM 313 NH2 ARG A 20 -0.613 2.031 12.451 1.00 0.00 N ATOM 0 H ARG A 20 2.766 3.576 6.353 1.00 0.00 H new ATOM 0 HA ARG A 20 0.023 2.880 5.451 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.041 4.920 7.465 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.544 5.071 6.732 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.969 4.127 8.828 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.089 2.774 7.721 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.055 1.889 8.429 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.434 3.345 9.327 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.430 1.177 10.156 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.918 4.426 10.976 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.407 4.278 12.661 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.013 1.107 12.287 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.658 2.448 13.381 1.00 0.00 H new TER 326 ARG A 20 END