USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 174 hydrogens (0 hets) HEADER IMMUNE SYSTEM 05-SEP-14 2MUA TITLE SHIFTING THE POLARITY OF SOME CRITICAL RESIDUES IN MALARIAL PEPTIDES TITLE 2 BINDING TO HOST CELLS IS A KEY FACTOR IN BREAKING CONSERVED ANTIGENS COMPND MOL_ID: 1; COMPND 2 MOLECULE: RING-INFECTED ERYTHROCYTE SURFACE ANTIGEN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: UNP RESIDUES 180-200; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; SOURCE 4 ORGANISM_TAXID: 5837 KEYWDS IMMUNE SYSTEM EXPDTA SOLUTION NMR AUTHOR G.CIFUENTES,A.BERMUDEZ,R.RODRIGUEZ,M.PATARROYO REVDAT 1 16-SEP-15 2MUA 0 JRNL AUTH G.CIFUENTES,A.BERMUDEZ,R.RODRIGUEZ,M.A.PATARROYO, JRNL AUTH 2 M.E.PATARROYO JRNL TITL SHIFTING THE POLARITY OF SOME CRITICAL RESIDUES IN MALARIAL JRNL TITL 2 PEPTIDES' BINDING TO HOST CELLS IS A KEY FACTOR IN BREAKING JRNL TITL 3 CONSERVED ANTIGENS' CODE OF SILENCE. JRNL REF MEDICINAL CHEMISTRY V. 4 278 2008 JRNL REFN ISSN 1573-4064 JRNL PMID 18473921 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 2MUA 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 RCSB104053. 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 : 10-12 MM PROTEIN, REMARK 210 TRIFLUOROETHANOL/WATER REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D DQF-COSY; 2D 1H-1H TOCSY; 2D REMARK 210 1H-1H NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 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 19 CD GLU A 19 OE2 0.120 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 ARG A 4 NE - CZ - NH1 ANGL. DEV. = 3.8 DEGREES REMARK 500 ASP A 8 CB - CG - OD1 ANGL. DEV. = 6.2 DEGREES REMARK 500 ASP A 8 CB - CG - OD2 ANGL. DEV. = -6.8 DEGREES REMARK 500 TRP A 17 CD1 - NE1 - CE2 ANGL. DEV. = -5.5 DEGREES REMARK 500 ASP A 18 CB - CG - OD2 ANGL. DEV. = -6.0 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 LEU A 2 85.50 67.98 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 25204 RELATED DB: BMRB DBREF 2MUA A 1 21 UNP P13830 RESA_PLAFF 180 200 SEQADV 2MUA TYR A 1 UNP P13830 ASN 180 CONFLICT SEQRES 1 A 21 TYR LEU GLY ARG SER GLY GLY ASP ILE ILE LYS LYS MET SEQRES 2 A 21 GLN THR LEU TRP ASP GLU ILE MET HELIX 1 1 ARG A 4 MET A 21 1 18 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+ 151:sc= -0.0462 (180deg=-0.164) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc=-0.000483 X(o=-0.00048,f=-0.11) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -12.896 2.302 -1.400 1.00 0.00 N ATOM 2 CA TYR A 1 -14.162 2.015 -2.137 1.00 0.00 C ATOM 3 C TYR A 1 -14.364 0.478 -2.231 1.00 0.00 C ATOM 4 O TYR A 1 -13.565 -0.229 -2.853 1.00 0.00 O ATOM 5 CB TYR A 1 -14.141 2.659 -3.555 1.00 0.00 C ATOM 6 CG TYR A 1 -14.234 4.198 -3.586 1.00 0.00 C ATOM 7 CD1 TYR A 1 -15.478 4.834 -3.492 1.00 0.00 C ATOM 8 CD2 TYR A 1 -13.077 4.976 -3.715 1.00 0.00 C ATOM 9 CE1 TYR A 1 -15.561 6.225 -3.520 1.00 0.00 C ATOM 10 CE2 TYR A 1 -13.162 6.366 -3.741 1.00 0.00 C ATOM 11 CZ TYR A 1 -14.404 6.990 -3.644 1.00 0.00 C ATOM 12 OH TYR A 1 -14.487 8.360 -3.672 1.00 0.00 O ATOM 0 H1 TYR A 1 -12.498 3.204 -1.732 1.00 0.00 H new ATOM 0 H2 TYR A 1 -13.094 2.365 -0.381 1.00 0.00 H new ATOM 0 H3 TYR A 1 -12.213 1.537 -1.573 1.00 0.00 H new ATOM 0 HA TYR A 1 -14.998 2.454 -1.592 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -13.222 2.358 -4.058 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -14.970 2.250 -4.133 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -16.377 4.244 -3.397 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -12.113 4.495 -3.795 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -16.523 6.710 -3.445 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -12.265 6.960 -3.836 1.00 0.00 H new ATOM 0 HH TYR A 1 -13.588 8.740 -3.762 1.00 0.00 H new ATOM 22 N LEU A 2 -15.454 -0.020 -1.606 1.00 0.00 N ATOM 23 CA LEU A 2 -15.834 -1.466 -1.570 1.00 0.00 C ATOM 24 C LEU A 2 -14.801 -2.270 -0.721 1.00 0.00 C ATOM 25 O LEU A 2 -13.833 -2.819 -1.258 1.00 0.00 O ATOM 26 CB LEU A 2 -16.138 -2.055 -2.989 1.00 0.00 C ATOM 27 CG LEU A 2 -16.992 -3.351 -3.119 1.00 0.00 C ATOM 28 CD1 LEU A 2 -16.304 -4.617 -2.570 1.00 0.00 C ATOM 29 CD2 LEU A 2 -18.414 -3.209 -2.539 1.00 0.00 C ATOM 0 H LEU A 2 -16.111 0.575 -1.101 1.00 0.00 H new ATOM 0 HA LEU A 2 -16.791 -1.566 -1.058 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -16.638 -1.276 -3.565 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -15.181 -2.245 -3.475 1.00 0.00 H new ATOM 0 HG LEU A 2 -17.088 -3.487 -4.196 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -16.964 -5.475 -2.698 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -15.375 -4.790 -3.112 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -16.086 -4.482 -1.511 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -18.953 -4.148 -2.663 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -18.352 -2.964 -1.479 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -18.944 -2.415 -3.065 1.00 0.00 H new ATOM 41 N GLY A 3 -15.016 -2.300 0.609 1.00 0.00 N ATOM 42 CA GLY A 3 -14.112 -3.028 1.556 1.00 0.00 C ATOM 43 C GLY A 3 -12.664 -2.486 1.647 1.00 0.00 C ATOM 44 O GLY A 3 -11.721 -3.237 1.388 1.00 0.00 O ATOM 0 H GLY A 3 -15.802 -1.834 1.062 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -14.556 -2.997 2.551 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -14.071 -4.076 1.258 1.00 0.00 H new ATOM 48 N ARG A 4 -12.513 -1.197 2.019 1.00 0.00 N ATOM 49 CA ARG A 4 -11.199 -0.497 2.162 1.00 0.00 C ATOM 50 C ARG A 4 -10.164 -0.674 0.997 1.00 0.00 C ATOM 51 O ARG A 4 -9.048 -1.159 1.207 1.00 0.00 O ATOM 52 CB ARG A 4 -10.608 -0.702 3.589 1.00 0.00 C ATOM 53 CG ARG A 4 -10.205 -2.135 4.015 1.00 0.00 C ATOM 54 CD ARG A 4 -9.491 -2.180 5.381 1.00 0.00 C ATOM 55 NE ARG A 4 -9.015 -3.553 5.678 1.00 0.00 N ATOM 56 CZ ARG A 4 -8.048 -3.856 6.566 1.00 0.00 C ATOM 57 NH1 ARG A 4 -7.402 -2.954 7.302 1.00 0.00 N ATOM 58 NH2 ARG A 4 -7.721 -5.127 6.716 1.00 0.00 N ATOM 0 H ARG A 4 -13.308 -0.595 2.234 1.00 0.00 H new ATOM 0 HA ARG A 4 -11.437 0.560 2.047 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.726 -0.068 3.678 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -11.340 -0.334 4.308 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -11.097 -2.760 4.057 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.551 -2.563 3.255 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.647 -1.490 5.379 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -10.172 -1.848 6.164 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.452 -4.324 5.173 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.630 -1.964 7.211 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -6.679 -3.253 7.957 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.196 -5.844 6.168 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.993 -5.391 7.380 1.00 0.00 H new ATOM 71 N SER A 5 -10.547 -0.250 -0.225 1.00 0.00 N ATOM 72 CA SER A 5 -9.665 -0.308 -1.424 1.00 0.00 C ATOM 73 C SER A 5 -8.597 0.829 -1.454 1.00 0.00 C ATOM 74 O SER A 5 -7.406 0.520 -1.543 1.00 0.00 O ATOM 75 CB SER A 5 -10.450 -0.404 -2.759 1.00 0.00 C ATOM 76 OG SER A 5 -9.564 -0.673 -3.840 1.00 0.00 O ATOM 0 H SER A 5 -11.470 0.141 -0.415 1.00 0.00 H new ATOM 0 HA SER A 5 -9.116 -1.245 -1.325 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.200 -1.192 -2.691 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.984 0.529 -2.942 1.00 0.00 H new ATOM 0 HG SER A 5 -10.075 -0.732 -4.674 1.00 0.00 H new ATOM 82 N GLY A 6 -9.011 2.114 -1.376 1.00 0.00 N ATOM 83 CA GLY A 6 -8.085 3.275 -1.352 1.00 0.00 C ATOM 84 C GLY A 6 -7.009 3.305 -0.240 1.00 0.00 C ATOM 85 O GLY A 6 -5.826 3.458 -0.554 1.00 0.00 O ATOM 0 H GLY A 6 -9.995 2.378 -1.328 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.576 3.320 -2.315 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.684 4.182 -1.266 1.00 0.00 H new ATOM 89 N GLY A 7 -7.415 3.150 1.036 1.00 0.00 N ATOM 90 CA GLY A 7 -6.476 3.113 2.188 1.00 0.00 C ATOM 91 C GLY A 7 -5.396 2.002 2.157 1.00 0.00 C ATOM 92 O GLY A 7 -4.218 2.297 2.371 1.00 0.00 O ATOM 0 H GLY A 7 -8.394 3.047 1.302 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.973 4.078 2.251 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.059 2.998 3.102 1.00 0.00 H new ATOM 96 N ASP A 8 -5.804 0.747 1.880 1.00 0.00 N ATOM 97 CA ASP A 8 -4.876 -0.409 1.769 1.00 0.00 C ATOM 98 C ASP A 8 -3.874 -0.324 0.576 1.00 0.00 C ATOM 99 O ASP A 8 -2.725 -0.730 0.755 1.00 0.00 O ATOM 100 CB ASP A 8 -5.644 -1.761 1.734 1.00 0.00 C ATOM 101 CG ASP A 8 -6.357 -2.197 3.027 1.00 0.00 C ATOM 102 OD1 ASP A 8 -6.310 -1.579 4.091 1.00 0.00 O ATOM 103 OD2 ASP A 8 -7.043 -3.370 2.852 1.00 0.00 O ATOM 0 H ASP A 8 -6.782 0.501 1.726 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.271 -0.362 2.675 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.388 -1.707 0.939 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.938 -2.544 1.457 1.00 0.00 H new ATOM 109 N ILE A 9 -4.272 0.198 -0.610 1.00 0.00 N ATOM 110 CA ILE A 9 -3.370 0.362 -1.789 1.00 0.00 C ATOM 111 C ILE A 9 -2.154 1.293 -1.473 1.00 0.00 C ATOM 112 O ILE A 9 -1.021 0.885 -1.739 1.00 0.00 O ATOM 113 CB ILE A 9 -4.235 0.694 -3.062 1.00 0.00 C ATOM 114 CG1 ILE A 9 -5.033 -0.545 -3.590 1.00 0.00 C ATOM 115 CG2 ILE A 9 -3.468 1.386 -4.222 1.00 0.00 C ATOM 116 CD1 ILE A 9 -4.280 -1.580 -4.446 1.00 0.00 C ATOM 0 H ILE A 9 -5.225 0.518 -0.782 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.866 -0.573 -2.035 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.945 1.435 -2.695 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.450 -1.065 -2.728 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.874 -0.175 -4.177 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.152 1.572 -5.050 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.056 2.333 -3.872 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -2.657 0.740 -4.559 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.963 -2.378 -4.737 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.886 -1.096 -5.340 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.456 -2.000 -3.868 1.00 0.00 H new ATOM 128 N ILE A 10 -2.375 2.492 -0.893 1.00 0.00 N ATOM 129 CA ILE A 10 -1.274 3.424 -0.501 1.00 0.00 C ATOM 130 C ILE A 10 -0.335 2.770 0.581 1.00 0.00 C ATOM 131 O ILE A 10 0.881 2.960 0.498 1.00 0.00 O ATOM 132 CB ILE A 10 -1.873 4.844 -0.151 1.00 0.00 C ATOM 133 CG1 ILE A 10 -2.285 5.676 -1.412 1.00 0.00 C ATOM 134 CG2 ILE A 10 -0.917 5.734 0.682 1.00 0.00 C ATOM 135 CD1 ILE A 10 -3.636 5.340 -2.060 1.00 0.00 C ATOM 0 H ILE A 10 -3.308 2.847 -0.681 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.601 3.606 -1.339 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.756 4.594 0.438 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.296 6.730 -1.133 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.508 5.554 -2.167 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.396 6.692 0.884 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.687 5.238 1.625 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.005 5.899 0.124 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.798 5.988 -2.921 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.635 4.299 -2.384 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.435 5.493 -1.335 1.00 0.00 H new ATOM 147 N LYS A 11 -0.885 2.020 1.565 1.00 0.00 N ATOM 148 CA LYS A 11 -0.101 1.306 2.607 1.00 0.00 C ATOM 149 C LYS A 11 0.859 0.231 2.008 1.00 0.00 C ATOM 150 O LYS A 11 2.026 0.186 2.409 1.00 0.00 O ATOM 151 CB LYS A 11 -1.032 0.702 3.696 1.00 0.00 C ATOM 152 CG LYS A 11 -1.774 1.705 4.617 1.00 0.00 C ATOM 153 CD LYS A 11 -1.052 2.121 5.919 1.00 0.00 C ATOM 154 CE LYS A 11 0.202 2.998 5.739 1.00 0.00 C ATOM 155 NZ LYS A 11 0.726 3.464 7.035 1.00 0.00 N ATOM 0 H LYS A 11 -1.892 1.891 1.661 1.00 0.00 H new ATOM 0 HA LYS A 11 0.536 2.050 3.086 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.778 0.081 3.199 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.435 0.041 4.325 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.981 2.607 4.040 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.737 1.271 4.886 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.761 2.658 6.549 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.766 1.218 6.458 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.972 2.430 5.217 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.040 3.857 5.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 1.570 4.051 6.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.001 4.026 7.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.980 2.644 7.622 1.00 0.00 H new ATOM 168 N LYS A 12 0.382 -0.609 1.057 1.00 0.00 N ATOM 169 CA LYS A 12 1.215 -1.633 0.377 1.00 0.00 C ATOM 170 C LYS A 12 2.268 -1.015 -0.588 1.00 0.00 C ATOM 171 O LYS A 12 3.376 -1.553 -0.651 1.00 0.00 O ATOM 172 CB LYS A 12 0.359 -2.739 -0.306 1.00 0.00 C ATOM 173 CG LYS A 12 -0.154 -3.877 0.610 1.00 0.00 C ATOM 174 CD LYS A 12 -1.382 -3.539 1.484 1.00 0.00 C ATOM 175 CE LYS A 12 -1.860 -4.675 2.411 1.00 0.00 C ATOM 176 NZ LYS A 12 -2.484 -5.799 1.687 1.00 0.00 N ATOM 0 H LYS A 12 -0.587 -0.597 0.740 1.00 0.00 H new ATOM 0 HA LYS A 12 1.784 -2.126 1.165 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.502 -2.263 -0.775 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.951 -3.185 -1.105 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.402 -4.735 -0.014 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.661 -4.184 1.266 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.144 -2.668 2.095 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.206 -3.254 0.830 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.011 -5.048 2.984 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.576 -4.272 3.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.782 -6.527 2.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.313 -5.456 1.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.797 -6.208 1.022 1.00 0.00 H new ATOM 189 N MET A 13 1.949 0.069 -1.338 1.00 0.00 N ATOM 190 CA MET A 13 2.917 0.761 -2.236 1.00 0.00 C ATOM 191 C MET A 13 4.120 1.337 -1.414 1.00 0.00 C ATOM 192 O MET A 13 5.280 1.114 -1.775 1.00 0.00 O ATOM 193 CB MET A 13 2.239 1.837 -3.122 1.00 0.00 C ATOM 194 CG MET A 13 1.312 1.285 -4.216 1.00 0.00 C ATOM 195 SD MET A 13 1.045 2.558 -5.471 1.00 0.00 S ATOM 196 CE MET A 13 0.076 1.641 -6.685 1.00 0.00 C ATOM 0 H MET A 13 1.019 0.489 -1.340 1.00 0.00 H new ATOM 0 HA MET A 13 3.314 0.017 -2.927 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.663 2.504 -2.481 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.015 2.440 -3.594 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.754 0.398 -4.670 1.00 0.00 H new ATOM 0 HG3 MET A 13 0.360 0.980 -3.782 1.00 0.00 H new ATOM 0 HE1 MET A 13 -0.168 2.293 -7.524 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.654 0.789 -7.044 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.845 1.285 -6.222 1.00 0.00 H new ATOM 206 N GLN A 14 3.819 2.024 -0.287 1.00 0.00 N ATOM 207 CA GLN A 14 4.808 2.595 0.659 1.00 0.00 C ATOM 208 C GLN A 14 5.893 1.570 1.102 1.00 0.00 C ATOM 209 O GLN A 14 7.084 1.841 0.928 1.00 0.00 O ATOM 210 CB GLN A 14 4.023 3.185 1.870 1.00 0.00 C ATOM 211 CG GLN A 14 3.619 4.675 1.758 1.00 0.00 C ATOM 212 CD GLN A 14 4.784 5.687 1.750 1.00 0.00 C ATOM 213 OE1 GLN A 14 5.833 5.488 2.363 1.00 0.00 O ATOM 214 NE2 GLN A 14 4.614 6.809 1.067 1.00 0.00 N ATOM 0 H GLN A 14 2.856 2.201 -0.003 1.00 0.00 H new ATOM 0 HA GLN A 14 5.369 3.383 0.157 1.00 0.00 H new ATOM 0 HB2 GLN A 14 3.118 2.594 2.013 1.00 0.00 H new ATOM 0 HB3 GLN A 14 4.631 3.061 2.766 1.00 0.00 H new ATOM 0 HG2 GLN A 14 3.041 4.808 0.843 1.00 0.00 H new ATOM 0 HG3 GLN A 14 2.958 4.917 2.591 1.00 0.00 H new ATOM 0 HE21 GLN A 14 3.744 6.971 0.560 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.353 7.511 1.048 1.00 0.00 H new ATOM 223 N THR A 15 5.467 0.405 1.636 1.00 0.00 N ATOM 224 CA THR A 15 6.408 -0.681 2.050 1.00 0.00 C ATOM 225 C THR A 15 7.012 -1.529 0.891 1.00 0.00 C ATOM 226 O THR A 15 8.050 -2.156 1.122 1.00 0.00 O ATOM 227 CB THR A 15 5.837 -1.521 3.205 1.00 0.00 C ATOM 228 OG1 THR A 15 6.825 -2.400 3.732 1.00 0.00 O ATOM 229 CG2 THR A 15 4.595 -2.346 2.847 1.00 0.00 C ATOM 0 H THR A 15 4.484 0.184 1.794 1.00 0.00 H new ATOM 0 HA THR A 15 7.284 -0.160 2.436 1.00 0.00 H new ATOM 0 HB THR A 15 5.528 -0.785 3.947 1.00 0.00 H new ATOM 0 HG1 THR A 15 6.440 -2.923 4.466 1.00 0.00 H new ATOM 0 HG21 THR A 15 4.264 -2.905 3.723 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.797 -1.679 2.519 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.839 -3.041 2.044 1.00 0.00 H new ATOM 237 N LEU A 16 6.403 -1.575 -0.322 1.00 0.00 N ATOM 238 CA LEU A 16 6.950 -2.313 -1.504 1.00 0.00 C ATOM 239 C LEU A 16 8.404 -1.818 -1.781 1.00 0.00 C ATOM 240 O LEU A 16 9.360 -2.595 -1.771 1.00 0.00 O ATOM 241 CB LEU A 16 6.020 -2.092 -2.747 1.00 0.00 C ATOM 242 CG LEU A 16 5.124 -3.303 -3.132 1.00 0.00 C ATOM 243 CD1 LEU A 16 4.007 -2.889 -4.109 1.00 0.00 C ATOM 244 CD2 LEU A 16 5.941 -4.465 -3.738 1.00 0.00 C ATOM 0 H LEU A 16 5.519 -1.104 -0.514 1.00 0.00 H new ATOM 0 HA LEU A 16 6.980 -3.383 -1.301 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.377 -1.234 -2.551 1.00 0.00 H new ATOM 0 HB3 LEU A 16 6.642 -1.835 -3.604 1.00 0.00 H new ATOM 0 HG LEU A 16 4.671 -3.654 -2.205 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.400 -3.759 -4.357 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.379 -2.129 -3.643 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.451 -2.485 -5.019 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.272 -5.287 -3.991 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.450 -4.121 -4.639 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.679 -4.808 -3.013 1.00 0.00 H new ATOM 256 N TRP A 17 8.514 -0.488 -1.943 1.00 0.00 N ATOM 257 CA TRP A 17 9.785 0.228 -2.154 1.00 0.00 C ATOM 258 C TRP A 17 10.597 0.415 -0.833 1.00 0.00 C ATOM 259 O TRP A 17 11.824 0.491 -0.936 1.00 0.00 O ATOM 260 CB TRP A 17 9.640 1.582 -2.923 1.00 0.00 C ATOM 261 CG TRP A 17 8.264 2.078 -3.407 1.00 0.00 C ATOM 262 CD1 TRP A 17 7.466 1.475 -4.391 1.00 0.00 C ATOM 263 CD2 TRP A 17 7.538 3.157 -2.963 1.00 0.00 C ATOM 264 NE1 TRP A 17 6.290 2.210 -4.647 1.00 0.00 N ATOM 265 CE2 TRP A 17 6.362 3.259 -3.744 1.00 0.00 C ATOM 266 CE3 TRP A 17 7.723 3.978 -1.833 1.00 0.00 C ATOM 267 CZ2 TRP A 17 5.385 4.231 -3.427 1.00 0.00 C ATOM 268 CZ3 TRP A 17 6.768 4.958 -1.555 1.00 0.00 C ATOM 269 CH2 TRP A 17 5.614 5.084 -2.343 1.00 0.00 C ATOM 0 H TRP A 17 7.705 0.133 -1.931 1.00 0.00 H new ATOM 0 HA TRP A 17 10.357 -0.430 -2.808 1.00 0.00 H new ATOM 0 HB2 TRP A 17 10.051 2.360 -2.280 1.00 0.00 H new ATOM 0 HB3 TRP A 17 10.284 1.521 -3.800 1.00 0.00 H new ATOM 0 HD1 TRP A 17 7.723 0.554 -4.894 1.00 0.00 H new ATOM 0 HE1 TRP A 17 5.561 2.016 -5.333 1.00 0.00 H new ATOM 0 HE3 TRP A 17 8.585 3.852 -1.195 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 4.480 4.313 -4.011 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 6.920 5.628 -0.722 1.00 0.00 H new ATOM 0 HH2 TRP A 17 4.891 5.852 -2.109 1.00 0.00 H new ATOM 280 N ASP A 18 9.968 0.477 0.376 1.00 0.00 N ATOM 281 CA ASP A 18 10.735 0.657 1.654 1.00 0.00 C ATOM 282 C ASP A 18 11.660 -0.572 1.950 1.00 0.00 C ATOM 283 O ASP A 18 12.857 -0.417 2.199 1.00 0.00 O ATOM 284 CB ASP A 18 9.833 0.985 2.886 1.00 0.00 C ATOM 285 CG ASP A 18 10.595 1.426 4.148 1.00 0.00 C ATOM 286 OD1 ASP A 18 10.841 0.671 5.089 1.00 0.00 O ATOM 287 OD2 ASP A 18 10.967 2.745 4.098 1.00 0.00 O ATOM 0 H ASP A 18 8.958 0.407 0.497 1.00 0.00 H new ATOM 0 HA ASP A 18 11.363 1.533 1.494 1.00 0.00 H new ATOM 0 HB2 ASP A 18 9.135 1.774 2.607 1.00 0.00 H new ATOM 0 HB3 ASP A 18 9.239 0.104 3.128 1.00 0.00 H new ATOM 293 N GLU A 19 11.057 -1.773 1.905 1.00 0.00 N ATOM 294 CA GLU A 19 11.735 -3.066 2.107 1.00 0.00 C ATOM 295 C GLU A 19 12.707 -3.536 0.980 1.00 0.00 C ATOM 296 O GLU A 19 13.755 -4.100 1.305 1.00 0.00 O ATOM 297 CB GLU A 19 10.650 -4.140 2.400 1.00 0.00 C ATOM 298 CG GLU A 19 9.975 -4.049 3.791 1.00 0.00 C ATOM 299 CD GLU A 19 9.216 -5.323 4.173 1.00 0.00 C ATOM 300 OE1 GLU A 19 9.697 -6.212 4.874 1.00 0.00 O ATOM 301 OE2 GLU A 19 7.950 -5.352 3.646 1.00 0.00 O ATOM 0 H GLU A 19 10.059 -1.874 1.722 1.00 0.00 H new ATOM 0 HA GLU A 19 12.409 -2.922 2.951 1.00 0.00 H new ATOM 0 HB2 GLU A 19 9.877 -4.067 1.635 1.00 0.00 H new ATOM 0 HB3 GLU A 19 11.104 -5.126 2.301 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.735 -3.846 4.545 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.285 -3.205 3.799 1.00 0.00 H new ATOM 309 N ILE A 20 12.382 -3.317 -0.312 1.00 0.00 N ATOM 310 CA ILE A 20 13.230 -3.726 -1.464 1.00 0.00 C ATOM 311 C ILE A 20 14.502 -2.827 -1.584 1.00 0.00 C ATOM 312 O ILE A 20 15.620 -3.334 -1.453 1.00 0.00 O ATOM 313 CB ILE A 20 12.357 -3.890 -2.768 1.00 0.00 C ATOM 314 CG1 ILE A 20 11.296 -5.034 -2.636 1.00 0.00 C ATOM 315 CG2 ILE A 20 13.216 -4.135 -4.034 1.00 0.00 C ATOM 316 CD1 ILE A 20 10.223 -5.101 -3.737 1.00 0.00 C ATOM 0 H ILE A 20 11.520 -2.849 -0.592 1.00 0.00 H new ATOM 0 HA ILE A 20 13.642 -4.720 -1.292 1.00 0.00 H new ATOM 0 HB ILE A 20 11.836 -2.939 -2.881 1.00 0.00 H new ATOM 0 HG12 ILE A 20 11.823 -5.988 -2.614 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.793 -4.925 -1.675 1.00 0.00 H new ATOM 0 HG21 ILE A 20 12.564 -4.241 -4.901 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.889 -3.291 -4.186 1.00 0.00 H new ATOM 0 HG23 ILE A 20 13.800 -5.046 -3.906 1.00 0.00 H new ATOM 0 HD11 ILE A 20 9.547 -5.932 -3.536 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.658 -4.169 -3.751 1.00 0.00 H new ATOM 0 HD13 ILE A 20 10.703 -5.249 -4.704 1.00 0.00 H new ATOM 328 N MET A 21 14.320 -1.522 -1.845 1.00 0.00 N ATOM 329 CA MET A 21 15.401 -0.533 -1.945 1.00 0.00 C ATOM 330 C MET A 21 15.649 0.050 -0.528 1.00 0.00 C ATOM 331 O MET A 21 16.615 -0.318 0.141 1.00 0.00 O ATOM 332 CB MET A 21 15.031 0.509 -3.033 1.00 0.00 C ATOM 333 CG MET A 21 15.195 0.013 -4.479 1.00 0.00 C ATOM 334 SD MET A 21 14.836 1.365 -5.623 1.00 0.00 S ATOM 335 CE MET A 21 15.085 0.538 -7.206 1.00 0.00 C ATOM 0 H MET A 21 13.395 -1.118 -1.995 1.00 0.00 H new ATOM 0 HA MET A 21 16.347 -0.967 -2.270 1.00 0.00 H new ATOM 0 HB2 MET A 21 13.996 0.818 -2.884 1.00 0.00 H new ATOM 0 HB3 MET A 21 15.651 1.395 -2.894 1.00 0.00 H new ATOM 0 HG2 MET A 21 16.210 -0.352 -4.637 1.00 0.00 H new ATOM 0 HG3 MET A 21 14.523 -0.824 -4.666 1.00 0.00 H new ATOM 0 HE1 MET A 21 14.901 1.242 -8.017 1.00 0.00 H new ATOM 0 HE2 MET A 21 16.110 0.173 -7.268 1.00 0.00 H new ATOM 0 HE3 MET A 21 14.395 -0.301 -7.290 1.00 0.00 H new TER 345 MET A 21 END