USER MOD reduce.3.24.130724 H: found=0, std=0, add=150, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 148 hydrogens (0 hets) HEADER CELL INVASION 04-SEP-14 2MU7 TITLE SHORTENING AND MODIFYING THE 1513 MSP-1 PEPTIDE'S ALPHA-HELICAL REGION TITLE 2 INDUCES PROTECTION AGAINST MALARIA COMPND MOL_ID: 1; COMPND 2 MOLECULE: 1513 MSP-1 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 KEYWDS MSP-1 PROTEIN, CELL INVASION EXPDTA SOLUTION NMR AUTHOR F.ESPEJO,A.BERMUDEZ,E.TORRES,M.URQUIZA,R.RODRIGUEZ,Y.LOPEZ, AUTHOR 2 M.PATARROYO REVDAT 1 12-NOV-14 2MU7 0 JRNL AUTH F.ESPEJO,A.BERMUDEZ,E.TORRES,M.URQUIZA,R.RODRIGUEZ,Y.LOPEZ, JRNL AUTH 2 M.E.PATARROYO JRNL TITL SHORTENING AND MODIFYING THE 1513 MSP-1 PEPTIDE'S JRNL TITL 2 ALPHA-HELICAL REGION INDUCES PROTECTION AGAINST MALARIA. JRNL REF BIOCHEM.BIOPHYS.RES.COMMUN. V. 315 418 2004 JRNL REFN ISSN 0006-291X JRNL PMID 14766224 JRNL DOI 10.1016/J.BBRC.2004.01.072 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 2MU7 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 RCSB104050. 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 : DGSA-DISTANCE GEOMETRY SIMULATED REMARK 210 ANNEALING, SIMULATED 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 8 CD GLU A 8 OE2 0.120 REMARK 500 GLU A 14 CD GLU A 14 OE2 0.119 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 4 -80.58 -167.84 REMARK 500 THR A 19 92.84 60.00 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 25201 RELATED DB: BMRB REMARK 900 RELATED ID: 2MU8 RELATED DB: PDB DBREF 2MU7 A 1 20 PDB 2MU7 2MU7 1 20 SEQRES 1 A 20 GLY TYR SER LEU PHE GLN LYS GLU LYS MET VAL LEU ASN SEQRES 2 A 20 GLU GLY THR SER GLY THR ALA HELIX 1 1 GLY A 1 GLY A 15 1 15 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 Set 1.1: A 2 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 6 GLN : amide:sc= 0.0015 X(o=0.0015,f=-0.35) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -11:sc= 0.585 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.220 -4.110 -1.377 1.00 0.00 N ATOM 2 CA GLY A 1 13.723 -4.024 0.015 1.00 0.00 C ATOM 3 C GLY A 1 12.183 -4.034 0.114 1.00 0.00 C ATOM 4 O GLY A 1 11.499 -3.308 -0.616 1.00 0.00 O ATOM 0 H1 GLY A 1 15.260 -4.099 -1.376 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.884 -4.993 -1.812 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.866 -3.299 -1.923 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.123 -4.860 0.589 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.104 -3.112 0.474 1.00 0.00 H new ATOM 8 N TYR A 2 11.648 -4.843 1.050 1.00 0.00 N ATOM 9 CA TYR A 2 10.186 -4.959 1.287 1.00 0.00 C ATOM 10 C TYR A 2 9.556 -3.663 1.906 1.00 0.00 C ATOM 11 O TYR A 2 8.563 -3.187 1.353 1.00 0.00 O ATOM 12 CB TYR A 2 9.836 -6.278 2.064 1.00 0.00 C ATOM 13 CG TYR A 2 8.336 -6.636 2.060 1.00 0.00 C ATOM 14 CD1 TYR A 2 7.801 -7.410 1.024 1.00 0.00 C ATOM 15 CD2 TYR A 2 7.496 -6.202 3.093 1.00 0.00 C ATOM 16 CE1 TYR A 2 6.451 -7.751 1.024 1.00 0.00 C ATOM 17 CE2 TYR A 2 6.144 -6.537 3.087 1.00 0.00 C ATOM 18 CZ TYR A 2 5.622 -7.315 2.056 1.00 0.00 C ATOM 19 OH TYR A 2 4.291 -7.645 2.050 1.00 0.00 O ATOM 0 H TYR A 2 12.210 -5.434 1.663 1.00 0.00 H new ATOM 0 HA TYR A 2 9.706 -5.045 0.312 1.00 0.00 H new ATOM 0 HB2 TYR A 2 10.396 -7.104 1.626 1.00 0.00 H new ATOM 0 HB3 TYR A 2 10.171 -6.178 3.096 1.00 0.00 H new ATOM 0 HD1 TYR A 2 8.439 -7.745 0.220 1.00 0.00 H new ATOM 0 HD2 TYR A 2 7.898 -5.605 3.898 1.00 0.00 H new ATOM 0 HE1 TYR A 2 6.046 -8.353 0.224 1.00 0.00 H new ATOM 0 HE2 TYR A 2 5.500 -6.193 3.883 1.00 0.00 H new ATOM 0 HH TYR A 2 3.856 -7.263 2.841 1.00 0.00 H new ATOM 29 N SER A 3 10.145 -3.062 2.972 1.00 0.00 N ATOM 30 CA SER A 3 9.644 -1.799 3.563 1.00 0.00 C ATOM 31 C SER A 3 10.420 -0.629 2.878 1.00 0.00 C ATOM 32 O SER A 3 11.245 0.073 3.470 1.00 0.00 O ATOM 33 CB SER A 3 9.783 -1.850 5.101 1.00 0.00 C ATOM 34 OG SER A 3 9.185 -0.700 5.690 1.00 0.00 O ATOM 0 H SER A 3 10.971 -3.436 3.440 1.00 0.00 H new ATOM 0 HA SER A 3 8.581 -1.642 3.381 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.308 -2.753 5.486 1.00 0.00 H new ATOM 0 HB3 SER A 3 10.836 -1.902 5.376 1.00 0.00 H new ATOM 0 HG SER A 3 9.279 -0.745 6.664 1.00 0.00 H new ATOM 40 N LEU A 4 10.079 -0.463 1.586 1.00 0.00 N ATOM 41 CA LEU A 4 10.691 0.490 0.636 1.00 0.00 C ATOM 42 C LEU A 4 9.796 0.560 -0.631 1.00 0.00 C ATOM 43 O LEU A 4 8.991 1.489 -0.756 1.00 0.00 O ATOM 44 CB LEU A 4 12.186 0.092 0.451 1.00 0.00 C ATOM 45 CG LEU A 4 13.010 0.729 -0.703 1.00 0.00 C ATOM 46 CD1 LEU A 4 13.197 2.247 -0.512 1.00 0.00 C ATOM 47 CD2 LEU A 4 14.373 0.030 -0.855 1.00 0.00 C ATOM 0 H LEU A 4 9.336 -1.013 1.155 1.00 0.00 H new ATOM 0 HA LEU A 4 10.728 1.521 0.988 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.702 0.318 1.384 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.222 -0.990 0.320 1.00 0.00 H new ATOM 0 HG LEU A 4 12.440 0.584 -1.621 1.00 0.00 H new ATOM 0 HD11 LEU A 4 13.778 2.649 -1.342 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.222 2.733 -0.483 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.723 2.434 0.424 1.00 0.00 H new ATOM 0 HD21 LEU A 4 14.931 0.494 -1.669 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.937 0.127 0.073 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.218 -1.026 -1.077 1.00 0.00 H new ATOM 59 N PHE A 5 9.916 -0.411 -1.556 1.00 0.00 N ATOM 60 CA PHE A 5 9.080 -0.535 -2.769 1.00 0.00 C ATOM 61 C PHE A 5 7.607 -0.864 -2.385 1.00 0.00 C ATOM 62 O PHE A 5 6.690 -0.191 -2.865 1.00 0.00 O ATOM 63 CB PHE A 5 9.698 -1.576 -3.761 1.00 0.00 C ATOM 64 CG PHE A 5 11.097 -1.222 -4.308 1.00 0.00 C ATOM 65 CD1 PHE A 5 11.245 -0.239 -5.294 1.00 0.00 C ATOM 66 CD2 PHE A 5 12.236 -1.855 -3.797 1.00 0.00 C ATOM 67 CE1 PHE A 5 12.513 0.111 -5.752 1.00 0.00 C ATOM 68 CE2 PHE A 5 13.502 -1.502 -4.254 1.00 0.00 C ATOM 69 CZ PHE A 5 13.640 -0.519 -5.231 1.00 0.00 C ATOM 0 H PHE A 5 10.614 -1.151 -1.480 1.00 0.00 H new ATOM 0 HA PHE A 5 9.062 0.421 -3.292 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.757 -2.541 -3.258 1.00 0.00 H new ATOM 0 HB3 PHE A 5 9.017 -1.697 -4.604 1.00 0.00 H new ATOM 0 HD1 PHE A 5 10.372 0.250 -5.701 1.00 0.00 H new ATOM 0 HD2 PHE A 5 12.132 -2.622 -3.044 1.00 0.00 H new ATOM 0 HE1 PHE A 5 12.622 0.871 -6.511 1.00 0.00 H new ATOM 0 HE2 PHE A 5 14.377 -1.990 -3.851 1.00 0.00 H new ATOM 0 HZ PHE A 5 14.623 -0.245 -5.585 1.00 0.00 H new ATOM 79 N GLN A 6 7.399 -1.864 -1.500 1.00 0.00 N ATOM 80 CA GLN A 6 6.082 -2.172 -0.912 1.00 0.00 C ATOM 81 C GLN A 6 5.675 -1.229 0.265 1.00 0.00 C ATOM 82 O GLN A 6 4.496 -1.255 0.625 1.00 0.00 O ATOM 83 CB GLN A 6 6.175 -3.629 -0.393 1.00 0.00 C ATOM 84 CG GLN A 6 5.025 -4.576 -0.809 1.00 0.00 C ATOM 85 CD GLN A 6 3.639 -4.222 -0.234 1.00 0.00 C ATOM 86 OE1 GLN A 6 2.819 -3.580 -0.889 1.00 0.00 O ATOM 87 NE2 GLN A 6 3.347 -4.627 0.993 1.00 0.00 N ATOM 0 H GLN A 6 8.144 -2.480 -1.174 1.00 0.00 H new ATOM 0 HA GLN A 6 5.316 -2.031 -1.675 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.115 -4.058 -0.741 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.221 -3.603 0.696 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.958 -4.583 -1.897 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.281 -5.589 -0.499 1.00 0.00 H new ATOM 0 HE21 GLN A 6 4.031 -5.159 1.531 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.438 -4.407 1.400 1.00 0.00 H new ATOM 96 N LYS A 7 6.595 -0.431 0.879 1.00 0.00 N ATOM 97 CA LYS A 7 6.245 0.527 1.962 1.00 0.00 C ATOM 98 C LYS A 7 5.105 1.512 1.536 1.00 0.00 C ATOM 99 O LYS A 7 4.086 1.626 2.220 1.00 0.00 O ATOM 100 CB LYS A 7 7.461 1.255 2.556 1.00 0.00 C ATOM 101 CG LYS A 7 7.220 2.302 3.660 1.00 0.00 C ATOM 102 CD LYS A 7 8.532 2.855 4.249 1.00 0.00 C ATOM 103 CE LYS A 7 8.294 3.891 5.362 1.00 0.00 C ATOM 104 NZ LYS A 7 9.567 4.398 5.906 1.00 0.00 N ATOM 0 H LYS A 7 7.586 -0.435 0.639 1.00 0.00 H new ATOM 0 HA LYS A 7 5.849 -0.081 2.775 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.137 0.500 2.957 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.984 1.750 1.738 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.633 3.126 3.253 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.628 1.853 4.458 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.123 2.030 4.647 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.119 3.312 3.452 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.708 4.722 4.969 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.709 3.439 6.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 9.372 5.094 6.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 10.114 3.608 6.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.114 4.851 5.146 1.00 0.00 H new ATOM 117 N GLU A 8 5.308 2.178 0.384 1.00 0.00 N ATOM 118 CA GLU A 8 4.358 3.084 -0.266 1.00 0.00 C ATOM 119 C GLU A 8 3.149 2.406 -0.980 1.00 0.00 C ATOM 120 O GLU A 8 2.075 3.013 -1.012 1.00 0.00 O ATOM 121 CB GLU A 8 5.308 3.832 -1.248 1.00 0.00 C ATOM 122 CG GLU A 8 5.643 5.271 -0.833 1.00 0.00 C ATOM 123 CD GLU A 8 4.608 6.302 -1.293 1.00 0.00 C ATOM 124 OE1 GLU A 8 4.703 6.933 -2.345 1.00 0.00 O ATOM 125 OE2 GLU A 8 3.574 6.434 -0.401 1.00 0.00 O ATOM 0 H GLU A 8 6.180 2.091 -0.138 1.00 0.00 H new ATOM 0 HA GLU A 8 3.825 3.716 0.445 1.00 0.00 H new ATOM 0 HB2 GLU A 8 6.236 3.267 -1.338 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.849 3.849 -2.236 1.00 0.00 H new ATOM 0 HG2 GLU A 8 5.729 5.316 0.253 1.00 0.00 H new ATOM 0 HG3 GLU A 8 6.617 5.540 -1.242 1.00 0.00 H new ATOM 133 N LYS A 9 3.305 1.192 -1.559 1.00 0.00 N ATOM 134 CA LYS A 9 2.192 0.428 -2.179 1.00 0.00 C ATOM 135 C LYS A 9 1.097 -0.048 -1.185 1.00 0.00 C ATOM 136 O LYS A 9 -0.093 0.008 -1.506 1.00 0.00 O ATOM 137 CB LYS A 9 2.754 -0.686 -3.078 1.00 0.00 C ATOM 138 CG LYS A 9 1.759 -1.447 -3.988 1.00 0.00 C ATOM 139 CD LYS A 9 1.105 -0.586 -5.090 1.00 0.00 C ATOM 140 CE LYS A 9 0.143 -1.391 -5.982 1.00 0.00 C ATOM 141 NZ LYS A 9 -0.475 -0.539 -7.014 1.00 0.00 N ATOM 0 H LYS A 9 4.204 0.714 -1.610 1.00 0.00 H new ATOM 0 HA LYS A 9 1.641 1.122 -2.814 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.523 -0.248 -3.714 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.249 -1.416 -2.438 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.282 -2.280 -4.459 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.973 -1.875 -3.366 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.561 0.237 -4.627 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.885 -0.144 -5.710 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.685 -2.208 -6.459 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.635 -1.841 -5.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.117 -1.112 -7.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.012 0.226 -6.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.267 -0.129 -7.616 1.00 0.00 H new ATOM 154 N MET A 10 1.519 -0.485 0.015 1.00 0.00 N ATOM 155 CA MET A 10 0.642 -0.760 1.169 1.00 0.00 C ATOM 156 C MET A 10 -0.289 0.450 1.549 1.00 0.00 C ATOM 157 O MET A 10 -1.419 0.220 1.984 1.00 0.00 O ATOM 158 CB MET A 10 1.607 -1.157 2.321 1.00 0.00 C ATOM 159 CG MET A 10 0.940 -1.689 3.600 1.00 0.00 C ATOM 160 SD MET A 10 -0.018 -3.175 3.231 1.00 0.00 S ATOM 161 CE MET A 10 -0.692 -3.546 4.862 1.00 0.00 C ATOM 0 H MET A 10 2.504 -0.661 0.215 1.00 0.00 H new ATOM 0 HA MET A 10 -0.067 -1.556 0.941 1.00 0.00 H new ATOM 0 HB2 MET A 10 2.293 -1.917 1.949 1.00 0.00 H new ATOM 0 HB3 MET A 10 2.208 -0.286 2.583 1.00 0.00 H new ATOM 0 HG2 MET A 10 1.700 -1.914 4.349 1.00 0.00 H new ATOM 0 HG3 MET A 10 0.290 -0.924 4.025 1.00 0.00 H new ATOM 0 HE1 MET A 10 -1.311 -4.441 4.805 1.00 0.00 H new ATOM 0 HE2 MET A 10 0.125 -3.714 5.564 1.00 0.00 H new ATOM 0 HE3 MET A 10 -1.298 -2.707 5.205 1.00 0.00 H new ATOM 171 N VAL A 11 0.184 1.709 1.347 1.00 0.00 N ATOM 172 CA VAL A 11 -0.591 2.951 1.597 1.00 0.00 C ATOM 173 C VAL A 11 -1.757 3.130 0.568 1.00 0.00 C ATOM 174 O VAL A 11 -2.906 3.318 0.977 1.00 0.00 O ATOM 175 CB VAL A 11 0.325 4.225 1.722 1.00 0.00 C ATOM 176 CG1 VAL A 11 -0.461 5.492 2.141 1.00 0.00 C ATOM 177 CG2 VAL A 11 1.510 4.076 2.708 1.00 0.00 C ATOM 0 H VAL A 11 1.126 1.890 1.002 1.00 0.00 H new ATOM 0 HA VAL A 11 -1.061 2.837 2.574 1.00 0.00 H new ATOM 0 HB VAL A 11 0.721 4.332 0.712 1.00 0.00 H new ATOM 0 HG11 VAL A 11 0.223 6.338 2.211 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -1.229 5.706 1.397 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -0.931 5.325 3.110 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.085 5.002 2.728 1.00 0.00 H new ATOM 0 HG22 VAL A 11 1.128 3.864 3.707 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.152 3.257 2.384 1.00 0.00 H new ATOM 187 N LEU A 12 -1.452 3.069 -0.746 1.00 0.00 N ATOM 188 CA LEU A 12 -2.450 3.175 -1.843 1.00 0.00 C ATOM 189 C LEU A 12 -3.610 2.133 -1.794 1.00 0.00 C ATOM 190 O LEU A 12 -4.774 2.523 -1.900 1.00 0.00 O ATOM 191 CB LEU A 12 -1.726 3.149 -3.228 1.00 0.00 C ATOM 192 CG LEU A 12 -2.459 3.883 -4.388 1.00 0.00 C ATOM 193 CD1 LEU A 12 -2.429 5.419 -4.246 1.00 0.00 C ATOM 194 CD2 LEU A 12 -1.873 3.473 -5.755 1.00 0.00 C ATOM 0 H LEU A 12 -0.498 2.944 -1.083 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.946 4.134 -1.695 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.738 3.593 -3.109 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.575 2.109 -3.519 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.503 3.573 -4.330 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.956 5.872 -5.085 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.914 5.708 -3.314 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.395 5.764 -4.239 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.402 3.999 -6.550 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.815 3.732 -5.790 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.988 2.398 -5.892 1.00 0.00 H new ATOM 206 N ASN A 13 -3.279 0.837 -1.614 1.00 0.00 N ATOM 207 CA ASN A 13 -4.268 -0.267 -1.545 1.00 0.00 C ATOM 208 C ASN A 13 -5.224 -0.211 -0.311 1.00 0.00 C ATOM 209 O ASN A 13 -6.433 -0.380 -0.486 1.00 0.00 O ATOM 210 CB ASN A 13 -3.575 -1.650 -1.720 1.00 0.00 C ATOM 211 CG ASN A 13 -4.531 -2.830 -1.994 1.00 0.00 C ATOM 212 OD1 ASN A 13 -5.036 -2.998 -3.104 1.00 0.00 O ATOM 213 ND2 ASN A 13 -4.793 -3.668 -1.002 1.00 0.00 N ATOM 0 H ASN A 13 -2.314 0.522 -1.512 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.939 -0.121 -2.392 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -2.863 -1.581 -2.542 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.002 -1.869 -0.819 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.417 -4.460 -1.155 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.370 -3.521 -0.085 1.00 0.00 H new ATOM 220 N GLU A 14 -4.702 0.021 0.912 1.00 0.00 N ATOM 221 CA GLU A 14 -5.523 0.143 2.145 1.00 0.00 C ATOM 222 C GLU A 14 -6.536 1.338 2.174 1.00 0.00 C ATOM 223 O GLU A 14 -7.624 1.187 2.739 1.00 0.00 O ATOM 224 CB GLU A 14 -4.598 0.106 3.430 1.00 0.00 C ATOM 225 CG GLU A 14 -3.857 1.411 3.824 1.00 0.00 C ATOM 226 CD GLU A 14 -2.981 1.258 5.071 1.00 0.00 C ATOM 227 OE1 GLU A 14 -3.401 1.427 6.216 1.00 0.00 O ATOM 228 OE2 GLU A 14 -1.689 0.916 4.766 1.00 0.00 O ATOM 0 H GLU A 14 -3.701 0.130 1.077 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.174 -0.731 2.145 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.213 -0.199 4.277 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.850 -0.673 3.282 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.235 1.734 2.989 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.590 2.198 3.998 1.00 0.00 H new ATOM 236 N GLY A 15 -6.180 2.493 1.575 1.00 0.00 N ATOM 237 CA GLY A 15 -7.046 3.690 1.545 1.00 0.00 C ATOM 238 C GLY A 15 -7.949 3.776 0.299 1.00 0.00 C ATOM 239 O GLY A 15 -9.054 3.227 0.299 1.00 0.00 O ATOM 0 H GLY A 15 -5.287 2.622 1.100 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.673 3.696 2.437 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.420 4.581 1.590 1.00 0.00 H new ATOM 243 N THR A 16 -7.464 4.469 -0.747 1.00 0.00 N ATOM 244 CA THR A 16 -8.231 4.709 -2.006 1.00 0.00 C ATOM 245 C THR A 16 -8.512 3.474 -2.923 1.00 0.00 C ATOM 246 O THR A 16 -9.646 3.325 -3.389 1.00 0.00 O ATOM 247 CB THR A 16 -7.606 5.924 -2.766 1.00 0.00 C ATOM 248 OG1 THR A 16 -8.476 6.324 -3.821 1.00 0.00 O ATOM 249 CG2 THR A 16 -6.195 5.730 -3.361 1.00 0.00 C ATOM 0 H THR A 16 -6.532 4.882 -0.754 1.00 0.00 H new ATOM 0 HA THR A 16 -9.246 4.949 -1.688 1.00 0.00 H new ATOM 0 HB THR A 16 -7.489 6.679 -1.989 1.00 0.00 H new ATOM 0 HG1 THR A 16 -8.085 7.087 -4.296 1.00 0.00 H new ATOM 0 HG21 THR A 16 -5.881 6.647 -3.860 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.493 5.493 -2.562 1.00 0.00 H new ATOM 0 HG23 THR A 16 -6.213 4.913 -4.082 1.00 0.00 H new ATOM 257 N SER A 17 -7.505 2.621 -3.183 1.00 0.00 N ATOM 258 CA SER A 17 -7.642 1.433 -4.074 1.00 0.00 C ATOM 259 C SER A 17 -7.965 0.124 -3.286 1.00 0.00 C ATOM 260 O SER A 17 -7.199 -0.846 -3.297 1.00 0.00 O ATOM 261 CB SER A 17 -6.358 1.320 -4.936 1.00 0.00 C ATOM 262 OG SER A 17 -6.156 2.477 -5.742 1.00 0.00 O ATOM 0 H SER A 17 -6.571 2.727 -2.787 1.00 0.00 H new ATOM 0 HA SER A 17 -8.500 1.571 -4.731 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.495 1.176 -4.285 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.426 0.440 -5.575 1.00 0.00 H new ATOM 0 HG SER A 17 -5.337 2.369 -6.269 1.00 0.00 H new ATOM 268 N GLY A 18 -9.141 0.099 -2.635 1.00 0.00 N ATOM 269 CA GLY A 18 -9.593 -1.060 -1.838 1.00 0.00 C ATOM 270 C GLY A 18 -10.939 -0.758 -1.161 1.00 0.00 C ATOM 271 O GLY A 18 -11.971 -1.271 -1.600 1.00 0.00 O ATOM 0 H GLY A 18 -9.803 0.875 -2.645 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.691 -1.935 -2.481 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -8.846 -1.302 -1.082 1.00 0.00 H new ATOM 275 N THR A 19 -10.898 0.064 -0.090 1.00 0.00 N ATOM 276 CA THR A 19 -12.091 0.535 0.683 1.00 0.00 C ATOM 277 C THR A 19 -12.918 -0.629 1.321 1.00 0.00 C ATOM 278 O THR A 19 -13.811 -1.192 0.677 1.00 0.00 O ATOM 279 CB THR A 19 -12.989 1.575 -0.068 1.00 0.00 C ATOM 280 OG1 THR A 19 -13.600 1.012 -1.225 1.00 0.00 O ATOM 281 CG2 THR A 19 -12.264 2.868 -0.486 1.00 0.00 C ATOM 0 H THR A 19 -10.021 0.432 0.277 1.00 0.00 H new ATOM 0 HA THR A 19 -11.659 1.093 1.514 1.00 0.00 H new ATOM 0 HB THR A 19 -13.743 1.844 0.672 1.00 0.00 H new ATOM 0 HG1 THR A 19 -13.200 0.137 -1.413 1.00 0.00 H new ATOM 0 HG21 THR A 19 -12.964 3.528 -0.999 1.00 0.00 H new ATOM 0 HG22 THR A 19 -11.875 3.370 0.400 1.00 0.00 H new ATOM 0 HG23 THR A 19 -11.439 2.623 -1.155 1.00 0.00 H new ATOM 289 N ALA A 20 -12.608 -0.975 2.586 1.00 0.00 N ATOM 290 CA ALA A 20 -13.303 -2.061 3.325 1.00 0.00 C ATOM 291 C ALA A 20 -14.436 -1.479 4.208 1.00 0.00 C ATOM 292 O ALA A 20 -14.205 -0.741 5.169 1.00 0.00 O ATOM 293 CB ALA A 20 -12.270 -2.832 4.170 1.00 0.00 C ATOM 0 H ALA A 20 -11.874 -0.516 3.126 1.00 0.00 H new ATOM 0 HA ALA A 20 -13.766 -2.750 2.619 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -12.771 -3.631 4.716 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.511 -3.260 3.515 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -11.797 -2.151 4.877 1.00 0.00 H new TER 299 ALA A 20 END