USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 115 hydrogens (0 hets) HEADER DE NOVO PROTEIN 10-OCT-01 1J4M TITLE MINIMIZED AVERAGE STRUCTURE OF THE 14-RESIDUE PEPTIDE RG- TITLE 2 KWTY-NG-ITYE-GR (MBH12) COMPND MOL_ID: 1; COMPND 2 MOLECULE: MBH12; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED SOURCE 4 USING FMOC CHEMISTRY. KEYWDS BETA-HAIRPIN, DE NOVO PROTEIN EXPDTA SOLUTION NMR AUTHOR M.T.PASTOR,M.LOPEZ DE LA PAZ,E.LACROIX,L.SERRANO,E.PEREZ- AUTHOR 2 PAYA REVDAT 4 24-FEB-09 1J4M 1 VERSN REVDAT 3 01-APR-03 1J4M 1 JRNL REVDAT 2 13-FEB-02 1J4M 1 JRNL REMARK REVDAT 1 17-OCT-01 1J4M 0 JRNL AUTH M.T.PASTOR,M.LOPEZ DE LA PAZ,E.LACROIX,L.SERRANO, JRNL AUTH 2 E.PEREZ-PAYA JRNL TITL COMBINATORIAL APPROACHES: A NEW TOOL TO SEARCH FOR JRNL TITL 2 HIGHLY STRUCTURED BETA-HAIRPIN PEPTIDES. JRNL REF PROC.NATL.ACAD.SCI.USA V. 99 614 2002 JRNL REFN ISSN 0027-8424 JRNL PMID 11782528 JRNL DOI 10.1073/PNAS.012583999 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : GROMOS 96 REMARK 3 AUTHORS : VAN GUNSTEREN REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: ENERGY MINIMISATION OF THE MEAN REMARK 3 STRUCTURE WAS DONE WITH THE GROMOS96 IMPLEMENTATION OF SWISS- REMARK 3 PDBVIEWER. REMARK 4 REMARK 4 1J4M COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-OCT-01. REMARK 100 THE RCSB ID CODE IS RCSB001606. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 283 REMARK 210 PH : 5.0 REMARK 210 IONIC STRENGTH : 0 REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 1 MM PEPTIDE MBH12; 1 MM REMARK 210 PEPTIDE MBH12; 1 MM PEPTIDE REMARK 210 MBH12 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D ROESY, 2D 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 : XWINNMR 2.6, DYANA 1.5 REMARK 210 METHOD USED : SIMULATED ANNEALING COMBINED REMARK 210 WITH TORSION ANGLE DYNAMICS REMARK 210 (DYANA) REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL 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 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 ARG A 1 N ARG A 1 CA -0.260 REMARK 500 ARG A 1 CA ARG A 1 CB -0.204 REMARK 500 ARG A 1 CG ARG A 1 CD -0.186 REMARK 500 ARG A 1 NE ARG A 1 CZ -0.345 REMARK 500 ARG A 1 CZ ARG A 1 NH1 -0.554 REMARK 500 ARG A 1 CZ ARG A 1 NH2 -0.488 REMARK 500 ARG A 1 CA ARG A 1 C -0.181 REMARK 500 GLY A 2 N GLY A 2 CA -0.240 REMARK 500 GLY A 2 CA GLY A 2 C -0.273 REMARK 500 ARG A 1 C GLY A 2 N -0.156 REMARK 500 TRP A 4 CE2 TRP A 4 CD2 -0.079 REMARK 500 TYR A 6 CB TYR A 6 CG -0.115 REMARK 500 TYR A 6 CG TYR A 6 CD2 -0.252 REMARK 500 TYR A 6 CG TYR A 6 CD1 -0.227 REMARK 500 TYR A 6 CD1 TYR A 6 CE1 -0.143 REMARK 500 TYR A 6 CE1 TYR A 6 CZ -0.306 REMARK 500 TYR A 6 CZ TYR A 6 OH -0.136 REMARK 500 TYR A 6 CZ TYR A 6 CE2 -0.223 REMARK 500 TYR A 6 CE2 TYR A 6 CD2 -0.140 REMARK 500 TYR A 11 CG TYR A 11 CD2 -0.157 REMARK 500 TYR A 11 CG TYR A 11 CD1 -0.141 REMARK 500 TYR A 11 CE1 TYR A 11 CZ -0.153 REMARK 500 TYR A 11 CZ TYR A 11 CE2 -0.140 REMARK 500 GLU A 12 CG GLU A 12 CD -0.107 REMARK 500 GLU A 12 CD GLU A 12 OE1 -0.092 REMARK 500 GLU A 12 CD GLU A 12 OE2 -0.202 REMARK 500 ARG A 14 NE ARG A 14 CZ -0.233 REMARK 500 ARG A 14 CZ ARG A 14 NH1 -0.619 REMARK 500 ARG A 14 CZ ARG A 14 NH2 -0.513 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 1 CB - CA - C ANGL. DEV. = 32.8 DEGREES REMARK 500 ARG A 1 N - CA - CB ANGL. DEV. = -10.8 DEGREES REMARK 500 ARG A 1 CA - CB - CG ANGL. DEV. = -19.1 DEGREES REMARK 500 ARG A 1 CB - CG - CD ANGL. DEV. = -26.5 DEGREES REMARK 500 ARG A 1 CG - CD - NE ANGL. DEV. = -28.4 DEGREES REMARK 500 ARG A 1 NH1 - CZ - NH2 ANGL. DEV. = -48.5 DEGREES REMARK 500 ARG A 1 NE - CZ - NH1 ANGL. DEV. = 24.2 DEGREES REMARK 500 ARG A 1 NE - CZ - NH2 ANGL. DEV. = 24.2 DEGREES REMARK 500 GLY A 2 CA - C - O ANGL. DEV. = -26.7 DEGREES REMARK 500 ARG A 1 CA - C - N ANGL. DEV. = -40.6 DEGREES REMARK 500 ARG A 1 O - C - N ANGL. DEV. = 16.4 DEGREES REMARK 500 GLY A 2 O - C - N ANGL. DEV. = 16.6 DEGREES REMARK 500 TRP A 4 CB - CG - CD1 ANGL. DEV. = -7.9 DEGREES REMARK 500 TRP A 4 CD1 - NE1 - CE2 ANGL. DEV. = 6.7 DEGREES REMARK 500 TRP A 4 CZ3 - CH2 - CZ2 ANGL. DEV. = -10.1 DEGREES REMARK 500 TRP A 4 CH2 - CZ2 - CE2 ANGL. DEV. = 6.2 DEGREES REMARK 500 TYR A 6 N - CA - CB ANGL. DEV. = -12.8 DEGREES REMARK 500 TYR A 6 CB - CG - CD2 ANGL. DEV. = 5.5 DEGREES REMARK 500 TYR A 6 CD1 - CG - CD2 ANGL. DEV. = -35.3 DEGREES REMARK 500 TYR A 6 CB - CG - CD1 ANGL. DEV. = 29.5 DEGREES REMARK 500 TYR A 6 CG - CD1 - CE1 ANGL. DEV. = 25.5 DEGREES REMARK 500 TYR A 6 CG - CD2 - CE2 ANGL. DEV. = 10.6 DEGREES REMARK 500 TYR A 6 CD1 - CE1 - CZ ANGL. DEV. = 10.3 DEGREES REMARK 500 TYR A 6 OH - CZ - CE2 ANGL. DEV. = 24.1 DEGREES REMARK 500 TYR A 6 CE1 - CZ - CE2 ANGL. DEV. = -32.6 DEGREES REMARK 500 TYR A 6 CZ - CE2 - CD2 ANGL. DEV. = 21.6 DEGREES REMARK 500 TYR A 11 CB - CG - CD2 ANGL. DEV. = 10.6 DEGREES REMARK 500 TYR A 11 CD1 - CG - CD2 ANGL. DEV. = -24.5 DEGREES REMARK 500 TYR A 11 CB - CG - CD1 ANGL. DEV. = 14.0 DEGREES REMARK 500 TYR A 11 CG - CD1 - CE1 ANGL. DEV. = 14.1 DEGREES REMARK 500 TYR A 11 CG - CD2 - CE2 ANGL. DEV. = 10.0 DEGREES REMARK 500 TYR A 11 CD1 - CE1 - CZ ANGL. DEV. = 11.0 DEGREES REMARK 500 TYR A 11 CE1 - CZ - CE2 ANGL. DEV. = -25.8 DEGREES REMARK 500 TYR A 11 CZ - CE2 - CD2 ANGL. DEV. = 15.3 DEGREES REMARK 500 GLU A 12 CB - CG - CD ANGL. DEV. = -25.9 DEGREES REMARK 500 GLU A 12 OE1 - CD - OE2 ANGL. DEV. = -16.0 DEGREES REMARK 500 GLU A 12 CG - CD - OE1 ANGL. DEV. = 26.1 DEGREES REMARK 500 GLU A 12 CG - CD - OE2 ANGL. DEV. = -12.5 DEGREES REMARK 500 ARG A 14 CB - CA - C ANGL. DEV. = -12.5 DEGREES REMARK 500 ARG A 14 CA - CB - CG ANGL. DEV. = -37.7 DEGREES REMARK 500 ARG A 14 CB - CG - CD ANGL. DEV. = -34.0 DEGREES REMARK 500 ARG A 14 CG - CD - NE ANGL. DEV. = -37.6 DEGREES REMARK 500 ARG A 14 NH1 - CZ - NH2 ANGL. DEV. = -25.9 DEGREES REMARK 500 ARG A 14 NE - CZ - NH1 ANGL. DEV. = 14.6 DEGREES REMARK 500 ARG A 14 NE - CZ - NH2 ANGL. DEV. = 10.3 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: NON-CIS, NON-TRANS REMARK 500 REMARK 500 THE FOLLOWING PEPTIDE BONDS DEVIATE SIGNIFICANTLY FROM BOTH REMARK 500 CIS AND TRANS CONFORMATION. CIS BONDS, IF ANY, ARE LISTED REMARK 500 ON CISPEP RECORDS. TRANS IS DEFINED AS 180 +/- 30 AND REMARK 500 CIS IS DEFINED AS 0 +/- 30 DEGREES. REMARK 500 MODEL OMEGA REMARK 500 GLY A 2 LYS A 3 149.56 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 ARG A 1 0.22 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY REMARK 500 REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY REMARK 500 TORSION, C(I) - CA(I) - N(I+1) - O(I), GREATER REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 500 I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI ANGLE REMARK 500 ARG A 1 -15.32 REMARK 500 GLY A 2 -18.87 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1K43 RELATED DB: PDB REMARK 900 ENSEMBLE OF 10 STRUCTURES DBREF 1J4M A 1 14 PDB 1J4M 1J4M 1 14 SEQRES 1 A 14 ARG GLY LYS TRP THR TYR ASN GLY ILE THR TYR GLU GLY SEQRES 2 A 14 ARG SHEET 1 A 2 TRP A 4 TYR A 6 0 SHEET 2 A 2 ILE A 9 TYR A 11 -1 O TYR A 11 N TRP A 4 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 NoAdj-H: A 2 GLY H : A 2 GLY N : A 1 ARG CA :(H bumps) USER MOD Single : A 1 ARG N :NH3+ 148:sc= -0.992 (180deg=-1.32!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.343 K(o=-0.34,f=-3.3!) USER MOD Single : A 10 THR OG1 : rot 180:sc= -1.05 USER MOD Single : A 11 TYR OH : rot 180:sc= -0.191 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.266 -5.597 -3.441 1.00 0.00 N ATOM 2 CA ARG A 1 -6.000 -5.651 -2.273 1.00 0.00 C ATOM 3 C ARG A 1 -4.960 -6.501 -2.322 1.00 0.00 C ATOM 4 O ARG A 1 -4.981 -7.659 -2.274 1.00 0.00 O ATOM 5 CB ARG A 1 -7.215 -5.483 -1.756 1.00 0.00 C ATOM 6 CG ARG A 1 -7.187 -6.802 -0.965 1.00 0.00 C ATOM 7 CD ARG A 1 -8.507 -6.790 -1.117 1.00 0.00 C ATOM 8 NE ARG A 1 -8.191 -7.541 -2.401 1.00 0.00 N ATOM 9 CZ ARG A 1 -8.791 -8.077 -2.962 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.235 -8.708 -2.983 1.00 0.00 N ATOM 11 NH2 ARG A 1 -9.172 -8.119 -3.707 1.00 0.00 N ATOM 0 H1 ARG A 1 -7.290 -5.456 -3.558 1.00 0.00 H new ATOM 0 H2 ARG A 1 -5.755 -4.803 -3.877 1.00 0.00 H new ATOM 0 H3 ARG A 1 -5.984 -6.485 -3.903 1.00 0.00 H new ATOM 0 HA ARG A 1 -5.540 -5.063 -1.479 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -7.309 -4.596 -1.130 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -8.008 -5.433 -2.502 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.660 -7.631 -1.437 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -6.824 -6.736 0.061 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -9.085 -7.332 -0.369 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -8.972 -5.811 -1.231 1.00 0.00 H new ATOM 0 HE ARG A 1 -7.225 -7.479 -2.722 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -9.310 -9.306 -2.160 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.747 -8.944 -3.833 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -9.037 -7.375 -4.392 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -9.771 -8.914 -3.929 1.00 0.00 H new ATOM 27 N GLY A 2 -4.559 -5.582 -1.699 1.00 0.00 N ATOM 28 CA GLY A 2 -3.472 -5.766 -1.187 1.00 0.00 C ATOM 29 C GLY A 2 -2.527 -5.183 -1.741 1.00 0.00 C ATOM 30 O GLY A 2 -1.708 -5.870 -1.247 1.00 0.00 O ATOM 0 HA2 GLY A 2 -3.518 -5.445 -0.146 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.266 -6.836 -1.181 1.00 0.00 H new ATOM 34 N LYS A 3 -2.705 -3.954 -2.050 1.00 0.00 N ATOM 35 CA LYS A 3 -1.470 -3.261 -1.997 1.00 0.00 C ATOM 36 C LYS A 3 -1.781 -1.804 -1.935 1.00 0.00 C ATOM 37 O LYS A 3 -2.664 -1.312 -2.627 1.00 0.00 O ATOM 38 CB LYS A 3 -0.769 -3.605 -3.273 1.00 0.00 C ATOM 39 CG LYS A 3 0.614 -3.946 -2.865 1.00 0.00 C ATOM 40 CD LYS A 3 1.361 -3.764 -4.126 1.00 0.00 C ATOM 41 CE LYS A 3 1.645 -5.129 -4.554 1.00 0.00 C ATOM 42 NZ LYS A 3 2.024 -5.142 -5.895 1.00 0.00 N ATOM 0 H LYS A 3 -3.559 -3.458 -2.308 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.851 -3.522 -1.138 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.251 -4.443 -3.776 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.781 -2.766 -3.969 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.980 -3.289 -2.076 1.00 0.00 H new ATOM 0 HG3 LYS A 3 0.689 -4.967 -2.490 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.771 -3.225 -4.868 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.277 -3.193 -3.971 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.439 -5.553 -3.940 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.763 -5.754 -4.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 2.224 -6.119 -6.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 1.254 -4.756 -6.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.877 -4.561 -6.020 1.00 0.00 H new ATOM 56 N TRP A 4 -1.070 -1.160 -1.049 1.00 0.00 N ATOM 57 CA TRP A 4 -1.247 0.279 -0.865 1.00 0.00 C ATOM 58 C TRP A 4 0.094 0.942 -0.883 1.00 0.00 C ATOM 59 O TRP A 4 1.029 0.516 -0.242 1.00 0.00 O ATOM 60 CB TRP A 4 -1.987 0.691 0.403 1.00 0.00 C ATOM 61 CG TRP A 4 -1.948 -0.358 1.458 1.00 0.00 C ATOM 62 CD1 TRP A 4 -2.564 -1.464 1.260 1.00 0.00 C ATOM 63 CD2 TRP A 4 -1.441 -0.390 2.719 1.00 0.00 C ATOM 64 NE1 TRP A 4 -2.381 -2.156 2.351 1.00 0.00 N ATOM 65 CE2 TRP A 4 -1.704 -1.565 3.284 1.00 0.00 C ATOM 66 CE3 TRP A 4 -0.774 0.444 3.503 1.00 0.00 C ATOM 67 CZ2 TRP A 4 -1.306 -1.898 4.557 1.00 0.00 C ATOM 68 CZ3 TRP A 4 -0.351 0.105 4.759 1.00 0.00 C ATOM 69 CH2 TRP A 4 -0.609 -1.067 5.364 1.00 0.00 C ATOM 0 H TRP A 4 -0.369 -1.589 -0.445 1.00 0.00 H new ATOM 0 HA TRP A 4 -1.881 0.602 -1.691 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -1.548 1.609 0.793 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.025 0.914 0.157 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.116 -1.760 0.380 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.747 -3.101 2.462 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -0.555 1.435 3.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -1.564 -2.877 4.933 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 0.233 0.832 5.304 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.299 -1.314 6.369 1.00 0.00 H new ATOM 80 N THR A 5 0.141 2.040 -1.576 1.00 0.00 N ATOM 81 CA THR A 5 1.419 2.727 -1.799 1.00 0.00 C ATOM 82 C THR A 5 1.193 4.198 -1.578 1.00 0.00 C ATOM 83 O THR A 5 0.312 4.824 -2.165 1.00 0.00 O ATOM 84 CB THR A 5 1.904 2.521 -3.223 1.00 0.00 C ATOM 85 OG1 THR A 5 0.895 1.784 -3.881 1.00 0.00 O ATOM 86 CG2 THR A 5 3.059 1.580 -3.307 1.00 0.00 C ATOM 0 H THR A 5 -0.670 2.491 -2.001 1.00 0.00 H new ATOM 0 HA THR A 5 2.169 2.327 -1.116 1.00 0.00 H new ATOM 0 HB THR A 5 2.155 3.503 -3.624 1.00 0.00 H new ATOM 0 HG1 THR A 5 1.160 1.625 -4.811 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.364 1.470 -4.348 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.892 1.973 -2.724 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.766 0.608 -2.910 1.00 0.00 H new ATOM 94 N TYR A 6 2.001 4.711 -0.679 1.00 0.00 N ATOM 95 CA TYR A 6 1.873 6.110 -0.344 1.00 0.00 C ATOM 96 C TYR A 6 3.216 6.700 -0.009 1.00 0.00 C ATOM 97 O TYR A 6 3.934 6.173 0.841 1.00 0.00 O ATOM 98 CB TYR A 6 0.908 5.961 0.785 1.00 0.00 C ATOM 99 CG TYR A 6 1.252 6.870 1.789 1.00 0.00 C ATOM 100 CD1 TYR A 6 1.207 7.936 2.245 1.00 0.00 C ATOM 101 CD2 TYR A 6 1.739 6.625 2.784 1.00 0.00 C ATOM 102 CE1 TYR A 6 1.465 8.663 3.223 1.00 0.00 C ATOM 103 CE2 TYR A 6 2.010 7.332 3.777 1.00 0.00 C ATOM 104 CZ TYR A 6 1.929 8.421 4.162 1.00 0.00 C ATOM 105 OH TYR A 6 2.163 9.167 5.122 1.00 0.00 O ATOM 0 H TYR A 6 2.731 4.201 -0.181 1.00 0.00 H new ATOM 0 HA TYR A 6 1.529 6.804 -1.111 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.109 6.146 0.440 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.933 4.942 1.172 1.00 0.00 H new ATOM 0 HD1 TYR A 6 0.742 8.569 1.504 1.00 0.00 H new ATOM 0 HD2 TYR A 6 2.020 5.588 2.892 1.00 0.00 H new ATOM 0 HE1 TYR A 6 1.178 9.698 3.110 1.00 0.00 H new ATOM 0 HE2 TYR A 6 2.479 6.720 4.533 1.00 0.00 H new ATOM 0 HH TYR A 6 2.594 8.654 5.837 1.00 0.00 H new ATOM 115 N ASN A 7 3.439 7.840 -0.641 1.00 0.00 N ATOM 116 CA ASN A 7 4.701 8.546 -0.475 1.00 0.00 C ATOM 117 C ASN A 7 5.847 7.725 -1.049 1.00 0.00 C ATOM 118 O ASN A 7 7.010 7.965 -0.750 1.00 0.00 O ATOM 119 CB ASN A 7 4.940 8.702 1.023 1.00 0.00 C ATOM 120 CG ASN A 7 5.575 10.027 1.197 1.00 0.00 C ATOM 121 OD1 ASN A 7 5.647 10.874 0.360 1.00 0.00 O ATOM 122 ND2 ASN A 7 6.059 10.374 2.280 1.00 0.00 N ATOM 0 H ASN A 7 2.773 8.293 -1.267 1.00 0.00 H new ATOM 0 HA ASN A 7 4.657 9.507 -0.987 1.00 0.00 H new ATOM 0 HB2 ASN A 7 4.003 8.642 1.576 1.00 0.00 H new ATOM 0 HB3 ASN A 7 5.584 7.908 1.401 1.00 0.00 H new ATOM 0 HD21 ASN A 7 6.464 11.304 2.383 1.00 0.00 H new ATOM 0 HD22 ASN A 7 6.053 9.730 3.071 1.00 0.00 H new ATOM 129 N GLY A 8 5.456 6.738 -1.854 1.00 0.00 N ATOM 130 CA GLY A 8 6.429 5.848 -2.487 1.00 0.00 C ATOM 131 C GLY A 8 6.669 4.618 -1.622 1.00 0.00 C ATOM 132 O GLY A 8 7.445 3.744 -1.986 1.00 0.00 O ATOM 0 H GLY A 8 4.483 6.535 -2.082 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.067 5.544 -3.469 1.00 0.00 H new ATOM 0 HA3 GLY A 8 7.368 6.379 -2.643 1.00 0.00 H new ATOM 136 N ILE A 9 5.963 4.546 -0.510 1.00 0.00 N ATOM 137 CA ILE A 9 6.127 3.393 0.380 1.00 0.00 C ATOM 138 C ILE A 9 5.021 2.401 0.090 1.00 0.00 C ATOM 139 O ILE A 9 3.844 2.636 0.366 1.00 0.00 O ATOM 140 CB ILE A 9 5.935 3.838 1.801 1.00 0.00 C ATOM 141 CG1 ILE A 9 6.726 5.095 2.012 1.00 0.00 C ATOM 142 CG2 ILE A 9 6.213 2.738 2.807 1.00 0.00 C ATOM 143 CD1 ILE A 9 8.101 5.033 2.615 1.00 0.00 C ATOM 0 H ILE A 9 5.288 5.245 -0.200 1.00 0.00 H new ATOM 0 HA ILE A 9 7.115 2.958 0.230 1.00 0.00 H new ATOM 0 HB ILE A 9 4.885 4.068 1.979 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.821 5.583 1.042 1.00 0.00 H new ATOM 0 HG13 ILE A 9 6.126 5.752 2.642 1.00 0.00 H new ATOM 0 HG21 ILE A 9 6.057 3.120 3.816 1.00 0.00 H new ATOM 0 HG22 ILE A 9 5.538 1.902 2.627 1.00 0.00 H new ATOM 0 HG23 ILE A 9 7.244 2.401 2.702 1.00 0.00 H new ATOM 0 HD11 ILE A 9 8.512 6.040 2.688 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.042 4.592 3.610 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.747 4.422 1.985 1.00 0.00 H new ATOM 155 N THR A 10 5.466 1.289 -0.446 1.00 0.00 N ATOM 156 CA THR A 10 4.549 0.211 -0.813 1.00 0.00 C ATOM 157 C THR A 10 4.208 -0.606 0.415 1.00 0.00 C ATOM 158 O THR A 10 5.065 -0.954 1.217 1.00 0.00 O ATOM 159 CB THR A 10 5.192 -0.623 -1.916 1.00 0.00 C ATOM 160 OG1 THR A 10 5.559 0.317 -2.922 1.00 0.00 O ATOM 161 CG2 THR A 10 4.209 -1.607 -2.555 1.00 0.00 C ATOM 0 H THR A 10 6.449 1.098 -0.641 1.00 0.00 H new ATOM 0 HA THR A 10 3.611 0.609 -1.199 1.00 0.00 H new ATOM 0 HB THR A 10 6.019 -1.202 -1.505 1.00 0.00 H new ATOM 0 HG1 THR A 10 5.984 -0.153 -3.669 1.00 0.00 H new ATOM 0 HG21 THR A 10 4.718 -2.175 -3.334 1.00 0.00 H new ATOM 0 HG22 THR A 10 3.832 -2.291 -1.794 1.00 0.00 H new ATOM 0 HG23 THR A 10 3.376 -1.057 -2.993 1.00 0.00 H new ATOM 169 N TYR A 11 2.941 -0.916 0.518 1.00 0.00 N ATOM 170 CA TYR A 11 2.434 -1.673 1.649 1.00 0.00 C ATOM 171 C TYR A 11 1.428 -2.693 1.207 1.00 0.00 C ATOM 172 O TYR A 11 0.290 -2.398 0.862 1.00 0.00 O ATOM 173 CB TYR A 11 1.683 -0.719 2.495 1.00 0.00 C ATOM 174 CG TYR A 11 2.587 0.054 3.352 1.00 0.00 C ATOM 175 CD1 TYR A 11 3.417 -0.228 4.238 1.00 0.00 C ATOM 176 CD2 TYR A 11 2.770 1.265 3.464 1.00 0.00 C ATOM 177 CE1 TYR A 11 4.230 0.464 5.027 1.00 0.00 C ATOM 178 CE2 TYR A 11 3.575 1.960 4.259 1.00 0.00 C ATOM 179 CZ TYR A 11 4.407 1.674 5.134 1.00 0.00 C ATOM 180 OH TYR A 11 5.227 2.352 5.905 1.00 0.00 O ATOM 0 H TYR A 11 2.233 -0.657 -0.169 1.00 0.00 H new ATOM 0 HA TYR A 11 3.268 -2.161 2.154 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.109 -0.042 1.863 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.967 -1.262 3.113 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.493 -1.292 4.404 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.171 1.869 2.799 1.00 0.00 H new ATOM 0 HE1 TYR A 11 4.838 -0.139 5.685 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.484 3.026 4.109 1.00 0.00 H new ATOM 0 HH TYR A 11 5.114 3.311 5.739 1.00 0.00 H new ATOM 190 N GLU A 12 1.861 -3.918 1.240 1.00 0.00 N ATOM 191 CA GLU A 12 0.926 -4.963 0.865 1.00 0.00 C ATOM 192 C GLU A 12 0.287 -5.612 2.057 1.00 0.00 C ATOM 193 O GLU A 12 0.670 -6.659 2.593 1.00 0.00 O ATOM 194 CB GLU A 12 1.766 -6.013 0.407 1.00 0.00 C ATOM 195 CG GLU A 12 1.789 -6.002 -1.025 1.00 0.00 C ATOM 196 CD GLU A 12 2.623 -7.135 -0.979 1.00 0.00 C ATOM 197 OE1 GLU A 12 3.642 -7.541 -0.601 1.00 0.00 O ATOM 198 OE2 GLU A 12 2.319 -7.747 -1.776 1.00 0.00 O ATOM 0 H GLU A 12 2.799 -4.219 1.505 1.00 0.00 H new ATOM 0 HA GLU A 12 0.178 -4.546 0.190 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.775 -5.887 0.801 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.400 -6.973 0.770 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.823 -6.155 -1.507 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.234 -5.115 -1.476 1.00 0.00 H new ATOM 205 N GLY A 13 -0.742 -4.888 2.443 1.00 0.00 N ATOM 206 CA GLY A 13 -1.532 -5.260 3.612 1.00 0.00 C ATOM 207 C GLY A 13 -1.826 -6.732 3.572 1.00 0.00 C ATOM 208 O GLY A 13 -1.292 -7.573 4.285 1.00 0.00 O ATOM 0 H GLY A 13 -1.055 -4.040 1.971 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.990 -5.012 4.524 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.463 -4.693 3.630 1.00 0.00 H new ATOM 212 N ARG A 14 -2.796 -6.984 2.777 1.00 0.00 N ATOM 213 CA ARG A 14 -3.037 -8.365 2.620 1.00 0.00 C ATOM 214 C ARG A 14 -2.406 -8.835 1.380 1.00 0.00 C ATOM 215 O ARG A 14 -2.314 -10.039 1.192 1.00 0.00 O ATOM 216 CB ARG A 14 -4.384 -8.417 2.186 1.00 0.00 C ATOM 217 CG ARG A 14 -4.293 -9.470 3.224 1.00 0.00 C ATOM 218 CD ARG A 14 -5.410 -9.860 2.501 1.00 0.00 C ATOM 219 NE ARG A 14 -5.840 -9.768 3.865 1.00 0.00 N ATOM 220 CZ ARG A 14 -6.891 -9.872 4.145 1.00 0.00 C ATOM 221 NH1 ARG A 14 -7.500 -9.915 3.789 1.00 0.00 N ATOM 222 NH2 ARG A 14 -7.232 -10.084 4.852 1.00 0.00 N ATOM 223 OXT ARG A 14 -2.241 -7.938 0.577 1.00 0.00 O ATOM 0 H ARG A 14 -3.386 -6.326 2.268 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.734 -8.903 3.518 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.020 -7.555 2.386 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.579 -8.726 1.159 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.423 -10.126 3.203 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.442 -9.171 4.262 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.829 -9.160 1.778 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -5.402 -10.841 2.026 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.146 -9.601 4.594 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.498 -9.881 2.770 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.381 -10.011 4.295 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.644 -10.304 5.656 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.248 -10.130 4.935 1.00 0.00 H new TER 237 ARG A 14 END