USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 235 hydrogens (0 hets) HEADER HYDROLASE (O-GLYCOSYL) 30-MAY-89 1CBH TITLE DETERMINATION OF THE THREE-DIMENSIONAL STRUCTURE OF THE C- TITLE 2 TERMINAL DOMAIN OF CELLOBIOHYDROLASE I FROM TRICHODERMA TITLE 3 REESEI. A STUDY USING NUCLEAR MAGNETIC RESONANCE AND TITLE 4 HYBRID DISTANCE GEOMETRY-DYNAMICAL SIMULATED ANNEALING COMPND MOL_ID: 1; COMPND 2 MOLECULE: C-TERMINAL DOMAIN OF CELLOBIOHYDROLASE I; COMPND 3 CHAIN: A; COMPND 4 EC: 3.2.1.91; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HYPOCREA JECORINA; SOURCE 3 ORGANISM_TAXID: 51453 KEYWDS HYDROLASE (O-GLYCOSYL) EXPDTA SOLUTION NMR AUTHOR G.M.CLORE,A.M.GRONENBORN REVDAT 3 24-FEB-09 1CBH 1 VERSN REVDAT 2 01-APR-03 1CBH 1 JRNL REVDAT 1 15-JAN-90 1CBH 0 JRNL AUTH J.KRAULIS,G.M.CLORE,M.NILGES,T.A.JONES, JRNL AUTH 2 G.PETTERSSON,J.KNOWLES,A.M.GRONENBORN JRNL TITL DETERMINATION OF THE THREE-DIMENSIONAL SOLUTION JRNL TITL 2 STRUCTURE OF THE C-TERMINAL DOMAIN OF JRNL TITL 3 CELLOBIOHYDROLASE I FROM TRICHODERMA REESEI. A JRNL TITL 4 STUDY USING NUCLEAR MAGNETIC RESONANCE AND HYBRID JRNL TITL 5 DISTANCE GEOMETRY-DYNAMICAL SIMULATED ANNEALING. JRNL REF BIOCHEMISTRY V. 28 7241 1989 JRNL REFN ISSN 0006-2960 JRNL PMID 2554967 JRNL DOI 10.1021/BI00444A016 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XPLOR REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: REMARK 3 REFINEMENT. THE METHOD USED TO DETERMINE AND REFINE THE REMARK 3 STRUCTURE IS THE HYBRID METRIC MATRIX DISTANCE REMARK 3 GEOMETRY-DYNAMICAL SIMULATED ANNEALING METHOD REMARK 3 (M.NILGES, G.M.CLORE, A.M. GRONENBORN, FEBS LETT. 229, REMARK 3 317-324 (1988)) USING THE PROGRAM XPLOR (A.T. BRUENGER, REMARK 3 YALE UNIVERSITY, CT 06511). REMARK 3 REMARK 3 STRUCTURAL STATISTICS REMARK 3 REMARK 3 RMS DEVIATION FROM EXPERIMENTAL RESTRAINTS *(1)* REMARK 3 REMARK 3 RESTRAINT TYPE NUMBER OF RESTRAINTS RMS (ANGSTROMS) REMARK 3 REMARK 3 ALL 578 0.024 REMARK 3 INTERRESIDUE REMARK 3 SHORT RANGE 206 0.030 REMARK 3 INTERRESIDUE REMARK 3 LONG RANGE 137 0.017 REMARK 3 INTRARESIDUE 211 0.021 REMARK 3 HBOND *(2)* 24 0.019 REMARK 3 REMARK 3 POTENTIAL ENERGY TERMS REMARK 3 REMARK 3 TYPE ENERGY (KCAL/MOL) REMARK 3 REMARK 3 F(NOE) *(3)* 17 REMARK 3 F(TOR) *(4)* 0 REMARK 3 F(REPEL) *(5)* 34 REMARK 3 REMARK 3 LENNARD-JONES VAN DER WAALS ENERGY (E(L-J)) CALCULATED REMARK 3 USING THE *CHARMM* EMPIRICAL ENERGY FUNCTION IS REMARK 3 -118 KCAL/MOL. REMARK 3 REMARK 3 DEVIATIONS FROM IDEALIZED GEOMETRY *(6)* REMARK 3 REMARK 3 TYPE TOTAL NUMBER RMS DEVIATION REMARK 3 REMARK 3 BONDS 503 0.010 (ANGSTROMS) REMARK 3 ANGLES 896 2.170 (DEGREES) REMARK 3 IMPROPERS 227 0.911 (DEGREES) REMARK 3 REMARK 3 NOTES. REMARK 3 *(1)* THE RMS DEVIATION FROM THE EXPERIMENTAL RESTRAINTS REMARK 3 ARE CALCULATED WITH RESPECT TO THE UPPER AND REMARK 3 LOWER LIMITS OF THE DISTANCE RESTRAINTS. NONE OF REMARK 3 THE STRUCTURES EXHIBITED VIOLATIONS GREATER THAN REMARK 3 0.5 ANGSTROMS. REMARK 3 *(2)* FOR EACH BACKBONE HYDROGEN BOND THERE ARE TWO REMARK 3 RESTRAINTS - R(NH-O) .LT. 2.3 ANGSTROMS AND REMARK 3 R(N-O) .LT. 3.3 ANGSTROMS. THE LOWER LIMITS REMARK 3 ARE GIVEN BY THE SUM OF THE VAN DER WAALS RADII REMARK 3 OF THE RELEVANT ATOMS. REMARK 3 *(3)* THE VALUES OF THE SQUARE-WELL NOE POTENTIAL REMARK 3 F(NOE) ARE CALCULATED WITH A FORCE CONSTANT OF REMARK 3 50 KCAL/MOL/ANGSTROM**2. REMARK 3 *(4)* THE VALUES OF F(PHI) ARE CALCULATED WITH A FORCE REMARK 3 CONSTANT OF 200 KCAL/MOL/RAD**2. F(PHI) IS A REMARK 3 SQUARE-WELL DIHEDRAL POTENTIAL WHICH IS USED TO REMARK 3 RESTRICT THE RANGES OF 33 PHI ,24 PSI AND 25 CHI1 REMARK 3 TORSION ANGLES. REMARK 3 *(5)* THE VALUE OF THE VAN DER WAALS REPULSION TERM REMARK 3 F(REPEL) IS CALCULATED WITH A FORCE CONSTANT OF REMARK 3 4 KCAL/MOL/ANGSTROM**4 WITH THE HARD SPHERE REMARK 3 VAN DER WAALS RADII SET TO 0.8 TIMES THE STANDARD REMARK 3 VALUES USED IN THE *CHARMM* EMPIRICAL ENERGY REMARK 3 FUNCTION. REMARK 3 *(6)* THE IMPROPER TERMS SERVE TO MAINTAIN PLANARITY REMARK 3 AND APPROPRIATE CHIRALITY. THEY ALSO MAINTAIN THE REMARK 3 PEPTIDE BONDS OF ALL RESIDUES (WITH THE EXCEPTION REMARK 3 OF PROLINES) IN THE TRANS CONFORMATION. IN THE REMARK 3 DYNAMICAL SIMULATED ANNEALING CALCULATIONS, THE REMARK 3 RESTRAINTS FOR THE DISULFIDE BRIDGES ARE INCLUDED REMARK 3 IN THE BOND AND ANGLE TERMS. REMARK 3 REMARK 3 A TOTAL OF 41 STRUCTURES CONSISTENT WITH THE NMR DATA REMARK 3 WERE CALCULATED. THIS ENTRY REPRESENTS THE COORDINATES REMARK 3 OBTAINED BY AVERAGING THE COORDINATES OF THE INDIVIDUAL REMARK 3 STRUCTURES AND SUBJECTING THE RESULTING COORDINATES TO REMARK 3 FURTHER RESTRAINED MINIMIZATION. THE COORDINATES OF THE REMARK 3 41 STRUCTURES ARE GIVEN IN THE PROTEIN DATA BANK ENTRY REMARK 3 *2CBH*. REMARK 3 REMARK 3 THE THERMAL PARAMETERS GIVEN IN THIS ENTRY REPRESENT THE REMARK 3 ATOMIC RMS DEVIATION OF THE INDIVIDUAL STRUCTURES ABOUT REMARK 3 THE MEAN COORDINATE POSITIONS. REMARK 3 REMARK 3 ALL THE INTERPROTON DISTANCE AND TORSION ANGLE RESTRAINTS REMARK 3 ARE AVAILABLE IN THE RESTRAINT FILE. REMARK 4 REMARK 4 1CBH COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL 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 HIS A 4 CG HIS A 4 ND1 -0.113 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 ILE A 11 150.14 -48.73 REMARK 500 PRO A 30 25.03 -68.52 REMARK 500 TYR A 31 11.86 -152.30 REMARK 500 TYR A 32 130.84 -170.39 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 2CBH RELATED DB: PDB DBREF 1CBH A 1 36 UNP P62694 GUX1_TRIRE 478 513 SEQRES 1 A 36 THR GLN SER HIS TYR GLY GLN CYS GLY GLY ILE GLY TYR SEQRES 2 A 36 SER GLY PRO THR VAL CYS ALA SER GLY THR THR CYS GLN SEQRES 3 A 36 VAL LEU ASN PRO TYR TYR SER GLN CYS LEU SHEET 1 A 3 TYR A 5 GLY A 9 0 SHEET 2 A 3 THR A 24 LEU A 28 -1 SHEET 3 A 3 SER A 33 LEU A 36 -1 SSBOND *** CYS A 8 CYS A 25 1555 1555 2.02 SSBOND *** CYS A 19 CYS A 35 1555 1555 2.02 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 32 TYR OH : rot 130:sc= -0.256 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.179 X(o=-0.43,f=-0.92) USER MOD Set 2.1: A 4 HIS :FLIP no HE2:sc= -8.63! C(o=-9.7!,f=-8.4!) USER MOD Set 2.2: A 5 TYR OH : rot 118:sc= 0.249 USER MOD Set 3.1: A 2 GLN : amide:sc= -0.129 K(o=0.033,f=-1.4!) USER MOD Set 3.2: A 13 TYR OH : rot 173:sc= 0.161 USER MOD Single : A 1 THR N :NH3+ -122:sc= 0.903 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.249 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0117 USER MOD Single : A 7 GLN : amide:sc= 0.146 K(o=0.15,f=-1) USER MOD Single : A 14 SER OG : rot 180:sc=-0.00343 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 53:sc= 0.38 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.47 K(o=-0.47,f=-2.4!) USER MOD Single : A 29 ASN :FLIP amide:sc= -3.35! C(o=-10!,f=-3.3!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= -0.497 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -7.717 7.482 1.697 1.00 0.69 N ATOM 2 CA THR A 1 -7.649 5.995 1.626 1.00 0.50 C ATOM 3 C THR A 1 -7.039 5.570 0.300 1.00 0.45 C ATOM 4 O THR A 1 -6.936 6.353 -0.624 1.00 0.67 O ATOM 5 CB THR A 1 -9.042 5.384 1.733 1.00 0.50 C ATOM 6 OG1 THR A 1 -9.927 6.495 1.804 1.00 0.68 O ATOM 7 CG2 THR A 1 -9.254 4.608 3.041 1.00 0.49 C ATOM 0 H1 THR A 1 -7.188 7.814 2.529 1.00 0.69 H new ATOM 0 H2 THR A 1 -7.300 7.890 0.836 1.00 0.69 H new ATOM 0 H3 THR A 1 -8.710 7.781 1.776 1.00 0.69 H new ATOM 0 HA THR A 1 -7.035 5.646 2.456 1.00 0.50 H new ATOM 0 HB THR A 1 -9.196 4.703 0.896 1.00 0.50 H new ATOM 0 HG1 THR A 1 -10.850 6.174 1.873 1.00 0.68 H new ATOM 0 HG21 THR A 1 -10.263 4.196 3.060 1.00 0.49 H new ATOM 0 HG22 THR A 1 -8.529 3.796 3.104 1.00 0.49 H new ATOM 0 HG23 THR A 1 -9.120 5.280 3.889 1.00 0.49 H new ATOM 17 N GLN A 2 -6.647 4.328 0.241 1.00 0.33 N ATOM 18 CA GLN A 2 -6.044 3.797 -1.009 1.00 0.32 C ATOM 19 C GLN A 2 -7.035 2.870 -1.702 1.00 0.33 C ATOM 20 O GLN A 2 -8.067 2.543 -1.150 1.00 0.57 O ATOM 21 CB GLN A 2 -4.782 3.006 -0.655 1.00 0.36 C ATOM 22 CG GLN A 2 -3.655 3.400 -1.612 1.00 0.43 C ATOM 23 CD GLN A 2 -3.137 4.790 -1.237 1.00 0.82 C ATOM 24 OE1 GLN A 2 -3.201 5.200 -0.095 1.00 1.42 O ATOM 25 NE2 GLN A 2 -2.618 5.544 -2.166 1.00 1.30 N ATOM 0 H GLN A 2 -6.719 3.658 1.007 1.00 0.33 H new ATOM 0 HA GLN A 2 -5.794 4.624 -1.674 1.00 0.32 H new ATOM 0 HB2 GLN A 2 -4.488 3.209 0.375 1.00 0.36 H new ATOM 0 HB3 GLN A 2 -4.977 1.936 -0.726 1.00 0.36 H new ATOM 0 HG2 GLN A 2 -2.846 2.671 -1.559 1.00 0.43 H new ATOM 0 HG3 GLN A 2 -4.018 3.400 -2.640 1.00 0.43 H new ATOM 0 HE21 GLN A 2 -2.562 5.204 -3.126 1.00 1.30 H new ATOM 0 HE22 GLN A 2 -2.268 6.473 -1.932 1.00 1.30 H new ATOM 34 N SER A 3 -6.701 2.468 -2.896 1.00 0.31 N ATOM 35 CA SER A 3 -7.603 1.553 -3.650 1.00 0.29 C ATOM 36 C SER A 3 -6.927 0.196 -3.845 1.00 0.25 C ATOM 37 O SER A 3 -5.800 -0.003 -3.436 1.00 0.31 O ATOM 38 CB SER A 3 -7.914 2.165 -5.000 1.00 0.38 C ATOM 39 OG SER A 3 -7.158 3.367 -5.023 1.00 0.58 O ATOM 0 H SER A 3 -5.844 2.733 -3.382 1.00 0.31 H new ATOM 0 HA SER A 3 -8.526 1.410 -3.088 1.00 0.29 H new ATOM 0 HB2 SER A 3 -7.627 1.499 -5.814 1.00 0.38 H new ATOM 0 HB3 SER A 3 -8.980 2.363 -5.111 1.00 0.38 H new ATOM 0 HG SER A 3 -7.304 3.829 -5.875 1.00 0.58 H new ATOM 45 N HIS A 4 -7.624 -0.706 -4.470 1.00 0.24 N ATOM 46 CA HIS A 4 -7.043 -2.057 -4.680 1.00 0.23 C ATOM 47 C HIS A 4 -5.769 -1.898 -5.543 1.00 0.23 C ATOM 48 O HIS A 4 -5.738 -1.081 -6.439 1.00 0.34 O ATOM 49 CB HIS A 4 -8.101 -2.917 -5.399 1.00 0.27 C ATOM 50 CG HIS A 4 -7.628 -4.370 -5.546 1.00 0.30 C ATOM 51 ND1 HIS A 4 -6.623 -5.053 -4.886 1.00 0.38 N flip ATOM 52 CD2 HIS A 4 -8.205 -5.235 -6.250 1.00 0.31 C flip ATOM 53 CE1 HIS A 4 -6.658 -6.361 -5.245 1.00 0.40 C flip ATOM 54 NE2 HIS A 4 -7.678 -6.383 -6.097 1.00 0.35 N flip ATOM 0 H HIS A 4 -8.564 -0.569 -4.842 1.00 0.24 H new ATOM 0 HA HIS A 4 -6.773 -2.540 -3.741 1.00 0.23 H new ATOM 0 HB2 HIS A 4 -9.036 -2.891 -4.840 1.00 0.27 H new ATOM 0 HB3 HIS A 4 -8.307 -2.497 -6.384 1.00 0.27 H new ATOM 0 HD1 HIS A 4 -5.959 -4.638 -4.232 1.00 0.38 H new ATOM 0 HD2 HIS A 4 -9.041 -5.031 -6.902 1.00 0.31 H new ATOM 0 HE1 HIS A 4 -6.023 -7.173 -4.923 1.00 0.40 H new ATOM 62 N TYR A 5 -4.744 -2.660 -5.234 1.00 0.21 N ATOM 63 CA TYR A 5 -3.449 -2.540 -5.998 1.00 0.24 C ATOM 64 C TYR A 5 -2.850 -1.148 -5.783 1.00 0.26 C ATOM 65 O TYR A 5 -2.047 -0.687 -6.571 1.00 0.37 O ATOM 66 CB TYR A 5 -3.665 -2.761 -7.505 1.00 0.29 C ATOM 67 CG TYR A 5 -4.377 -4.075 -7.746 1.00 0.29 C ATOM 68 CD1 TYR A 5 -3.695 -5.252 -7.598 1.00 0.36 C ATOM 69 CD2 TYR A 5 -5.702 -4.105 -8.117 1.00 0.37 C ATOM 70 CE1 TYR A 5 -4.323 -6.459 -7.813 1.00 0.46 C ATOM 71 CE2 TYR A 5 -6.336 -5.307 -8.337 1.00 0.47 C ATOM 72 CZ TYR A 5 -5.651 -6.497 -8.185 1.00 0.50 C ATOM 73 OH TYR A 5 -6.287 -7.705 -8.390 1.00 0.64 O ATOM 0 H TYR A 5 -4.744 -3.358 -4.490 1.00 0.21 H new ATOM 0 HA TYR A 5 -2.770 -3.307 -5.626 1.00 0.24 H new ATOM 0 HB2 TYR A 5 -4.251 -1.941 -7.920 1.00 0.29 H new ATOM 0 HB3 TYR A 5 -2.705 -2.760 -8.021 1.00 0.29 H new ATOM 0 HD1 TYR A 5 -2.654 -5.234 -7.310 1.00 0.36 H new ATOM 0 HD2 TYR A 5 -6.247 -3.180 -8.236 1.00 0.37 H new ATOM 0 HE1 TYR A 5 -3.773 -7.380 -7.690 1.00 0.46 H new ATOM 0 HE2 TYR A 5 -7.375 -5.320 -8.630 1.00 0.47 H new ATOM 0 HH TYR A 5 -7.023 -7.800 -7.750 1.00 0.64 H new ATOM 83 N GLY A 6 -3.254 -0.510 -4.715 1.00 0.24 N ATOM 84 CA GLY A 6 -2.731 0.849 -4.429 1.00 0.28 C ATOM 85 C GLY A 6 -1.523 0.799 -3.479 1.00 0.24 C ATOM 86 O GLY A 6 -1.384 -0.115 -2.691 1.00 0.25 O ATOM 0 H GLY A 6 -3.921 -0.874 -4.034 1.00 0.24 H new ATOM 0 HA2 GLY A 6 -2.442 1.333 -5.362 1.00 0.28 H new ATOM 0 HA3 GLY A 6 -3.519 1.458 -3.986 1.00 0.28 H new ATOM 90 N GLN A 7 -0.678 1.791 -3.581 1.00 0.26 N ATOM 91 CA GLN A 7 0.525 1.834 -2.699 1.00 0.24 C ATOM 92 C GLN A 7 0.170 2.372 -1.317 1.00 0.25 C ATOM 93 O GLN A 7 -0.144 3.537 -1.178 1.00 0.34 O ATOM 94 CB GLN A 7 1.549 2.782 -3.309 1.00 0.25 C ATOM 95 CG GLN A 7 2.812 2.747 -2.446 1.00 0.28 C ATOM 96 CD GLN A 7 3.998 3.273 -3.239 1.00 0.29 C ATOM 97 OE1 GLN A 7 3.852 3.867 -4.288 1.00 0.40 O ATOM 98 NE2 GLN A 7 5.190 3.072 -2.768 1.00 0.29 N ATOM 0 H GLN A 7 -0.768 2.570 -4.234 1.00 0.26 H new ATOM 0 HA GLN A 7 0.917 0.821 -2.608 1.00 0.24 H new ATOM 0 HB2 GLN A 7 1.780 2.484 -4.332 1.00 0.25 H new ATOM 0 HB3 GLN A 7 1.149 3.795 -3.355 1.00 0.25 H new ATOM 0 HG2 GLN A 7 2.667 3.350 -1.550 1.00 0.28 H new ATOM 0 HG3 GLN A 7 3.008 1.727 -2.115 1.00 0.28 H new ATOM 0 HE21 GLN A 7 5.313 2.573 -1.887 1.00 0.29 H new ATOM 0 HE22 GLN A 7 6.004 3.413 -3.279 1.00 0.29 H new ATOM 107 N CYS A 8 0.227 1.527 -0.317 1.00 0.22 N ATOM 108 CA CYS A 8 -0.078 2.000 1.034 1.00 0.24 C ATOM 109 C CYS A 8 1.206 2.306 1.787 1.00 0.25 C ATOM 110 O CYS A 8 1.199 3.074 2.728 1.00 0.33 O ATOM 111 CB CYS A 8 -0.814 0.913 1.778 1.00 0.26 C ATOM 112 SG CYS A 8 -0.360 -0.803 1.441 1.00 0.28 S ATOM 0 H CYS A 8 0.472 0.540 -0.394 1.00 0.22 H new ATOM 0 HA CYS A 8 -0.684 2.903 0.964 1.00 0.24 H new ATOM 0 HB2 CYS A 8 -0.681 1.090 2.845 1.00 0.26 H new ATOM 0 HB3 CYS A 8 -1.877 1.025 1.566 1.00 0.26 H new ATOM 117 N GLY A 9 2.293 1.700 1.367 1.00 0.22 N ATOM 118 CA GLY A 9 3.569 1.962 2.086 1.00 0.25 C ATOM 119 C GLY A 9 4.788 1.847 1.168 1.00 0.24 C ATOM 120 O GLY A 9 4.668 1.865 -0.041 1.00 0.32 O ATOM 0 H GLY A 9 2.348 1.054 0.579 1.00 0.22 H new ATOM 0 HA2 GLY A 9 3.539 2.960 2.523 1.00 0.25 H new ATOM 0 HA3 GLY A 9 3.670 1.256 2.911 1.00 0.25 H new ATOM 124 N GLY A 10 5.940 1.732 1.780 1.00 0.29 N ATOM 125 CA GLY A 10 7.192 1.630 0.995 1.00 0.31 C ATOM 126 C GLY A 10 8.023 2.914 1.142 1.00 0.30 C ATOM 127 O GLY A 10 7.499 4.006 1.047 1.00 0.38 O ATOM 0 H GLY A 10 6.060 1.705 2.793 1.00 0.29 H new ATOM 0 HA2 GLY A 10 7.773 0.773 1.335 1.00 0.31 H new ATOM 0 HA3 GLY A 10 6.957 1.460 -0.056 1.00 0.31 H new ATOM 131 N ILE A 11 9.296 2.756 1.376 1.00 0.28 N ATOM 132 CA ILE A 11 10.162 3.959 1.531 1.00 0.29 C ATOM 133 C ILE A 11 9.906 4.936 0.381 1.00 0.33 C ATOM 134 O ILE A 11 9.561 4.542 -0.715 1.00 0.37 O ATOM 135 CB ILE A 11 11.632 3.504 1.541 1.00 0.35 C ATOM 136 CG1 ILE A 11 11.815 2.518 2.692 1.00 0.42 C ATOM 137 CG2 ILE A 11 12.592 4.697 1.761 1.00 0.46 C ATOM 138 CD1 ILE A 11 13.264 2.057 2.718 1.00 0.44 C ATOM 0 H ILE A 11 9.770 1.857 1.466 1.00 0.28 H new ATOM 0 HA ILE A 11 9.934 4.471 2.466 1.00 0.29 H new ATOM 0 HB ILE A 11 11.864 3.049 0.578 1.00 0.35 H new ATOM 0 HG12 ILE A 11 11.552 2.990 3.639 1.00 0.42 H new ATOM 0 HG13 ILE A 11 11.150 1.664 2.566 1.00 0.42 H new ATOM 0 HG21 ILE A 11 13.622 4.340 1.763 1.00 0.46 H new ATOM 0 HG22 ILE A 11 12.461 5.422 0.958 1.00 0.46 H new ATOM 0 HG23 ILE A 11 12.371 5.170 2.718 1.00 0.46 H new ATOM 0 HD11 ILE A 11 13.407 1.352 3.537 1.00 0.44 H new ATOM 0 HD12 ILE A 11 13.508 1.571 1.774 1.00 0.44 H new ATOM 0 HD13 ILE A 11 13.917 2.918 2.862 1.00 0.44 H new ATOM 150 N GLY A 12 10.085 6.187 0.666 1.00 0.37 N ATOM 151 CA GLY A 12 9.851 7.221 -0.370 1.00 0.45 C ATOM 152 C GLY A 12 8.353 7.530 -0.518 1.00 0.40 C ATOM 153 O GLY A 12 7.973 8.456 -1.207 1.00 0.52 O ATOM 0 H GLY A 12 10.384 6.541 1.575 1.00 0.37 H new ATOM 0 HA2 GLY A 12 10.389 8.132 -0.106 1.00 0.45 H new ATOM 0 HA3 GLY A 12 10.251 6.880 -1.325 1.00 0.45 H new ATOM 157 N TYR A 13 7.537 6.745 0.133 1.00 0.28 N ATOM 158 CA TYR A 13 6.067 6.978 0.042 1.00 0.27 C ATOM 159 C TYR A 13 5.609 7.945 1.134 1.00 0.33 C ATOM 160 O TYR A 13 5.878 7.735 2.301 1.00 0.54 O ATOM 161 CB TYR A 13 5.346 5.641 0.223 1.00 0.25 C ATOM 162 CG TYR A 13 3.843 5.835 0.005 1.00 0.25 C ATOM 163 CD1 TYR A 13 3.350 6.152 -1.245 1.00 0.36 C ATOM 164 CD2 TYR A 13 2.956 5.695 1.055 1.00 0.29 C ATOM 165 CE1 TYR A 13 1.995 6.322 -1.441 1.00 0.41 C ATOM 166 CE2 TYR A 13 1.609 5.865 0.857 1.00 0.35 C ATOM 167 CZ TYR A 13 1.114 6.179 -0.391 1.00 0.39 C ATOM 168 OH TYR A 13 -0.242 6.342 -0.586 1.00 0.48 O ATOM 0 H TYR A 13 7.821 5.960 0.719 1.00 0.28 H new ATOM 0 HA TYR A 13 5.833 7.411 -0.931 1.00 0.27 H new ATOM 0 HB2 TYR A 13 5.735 4.908 -0.484 1.00 0.25 H new ATOM 0 HB3 TYR A 13 5.531 5.249 1.223 1.00 0.25 H new ATOM 0 HD1 TYR A 13 4.030 6.268 -2.076 1.00 0.36 H new ATOM 0 HD2 TYR A 13 3.326 5.450 2.040 1.00 0.29 H new ATOM 0 HE1 TYR A 13 1.622 6.569 -2.424 1.00 0.41 H new ATOM 0 HE2 TYR A 13 0.929 5.752 1.688 1.00 0.35 H new ATOM 0 HH TYR A 13 -0.722 6.097 0.232 1.00 0.48 H new ATOM 178 N SER A 14 4.925 8.987 0.727 1.00 0.37 N ATOM 179 CA SER A 14 4.425 9.987 1.720 1.00 0.44 C ATOM 180 C SER A 14 2.906 10.128 1.601 1.00 0.45 C ATOM 181 O SER A 14 2.377 11.223 1.636 1.00 0.70 O ATOM 182 CB SER A 14 5.086 11.340 1.445 1.00 0.57 C ATOM 183 OG SER A 14 4.654 11.681 0.136 1.00 0.69 O ATOM 0 H SER A 14 4.692 9.187 -0.246 1.00 0.37 H new ATOM 0 HA SER A 14 4.673 9.651 2.727 1.00 0.44 H new ATOM 0 HB2 SER A 14 4.777 12.089 2.174 1.00 0.57 H new ATOM 0 HB3 SER A 14 6.172 11.271 1.500 1.00 0.57 H new ATOM 0 HG SER A 14 5.036 12.546 -0.120 1.00 0.69 H new ATOM 189 N GLY A 15 2.244 9.003 1.460 1.00 0.33 N ATOM 190 CA GLY A 15 0.761 9.010 1.333 1.00 0.35 C ATOM 191 C GLY A 15 0.122 8.158 2.444 1.00 0.29 C ATOM 192 O GLY A 15 0.813 7.539 3.228 1.00 0.28 O ATOM 0 H GLY A 15 2.674 8.079 1.428 1.00 0.33 H new ATOM 0 HA2 GLY A 15 0.390 10.033 1.392 1.00 0.35 H new ATOM 0 HA3 GLY A 15 0.472 8.622 0.357 1.00 0.35 H new ATOM 196 N PRO A 16 -1.195 8.148 2.487 1.00 0.33 N ATOM 197 CA PRO A 16 -1.915 7.368 3.484 1.00 0.31 C ATOM 198 C PRO A 16 -1.601 5.893 3.319 1.00 0.23 C ATOM 199 O PRO A 16 -1.255 5.451 2.246 1.00 0.24 O ATOM 200 CB PRO A 16 -3.398 7.617 3.215 1.00 0.38 C ATOM 201 CG PRO A 16 -3.486 8.541 1.977 1.00 0.45 C ATOM 202 CD PRO A 16 -2.044 8.896 1.555 1.00 0.43 C ATOM 0 HA PRO A 16 -1.633 7.654 4.497 1.00 0.31 H new ATOM 0 HB2 PRO A 16 -3.920 6.677 3.032 1.00 0.38 H new ATOM 0 HB3 PRO A 16 -3.873 8.083 4.078 1.00 0.38 H new ATOM 0 HG2 PRO A 16 -4.011 8.041 1.163 1.00 0.45 H new ATOM 0 HG3 PRO A 16 -4.049 9.444 2.213 1.00 0.45 H new ATOM 0 HD2 PRO A 16 -1.850 8.607 0.522 1.00 0.43 H new ATOM 0 HD3 PRO A 16 -1.862 9.968 1.626 1.00 0.43 H new ATOM 210 N THR A 17 -1.774 5.165 4.370 1.00 0.23 N ATOM 211 CA THR A 17 -1.445 3.706 4.325 1.00 0.22 C ATOM 212 C THR A 17 -2.674 2.845 4.614 1.00 0.23 C ATOM 213 O THR A 17 -2.551 1.668 4.888 1.00 0.39 O ATOM 214 CB THR A 17 -0.367 3.423 5.377 1.00 0.29 C ATOM 215 OG1 THR A 17 -0.964 3.794 6.616 1.00 0.39 O ATOM 216 CG2 THR A 17 0.837 4.356 5.209 1.00 0.34 C ATOM 0 H THR A 17 -2.128 5.505 5.264 1.00 0.23 H new ATOM 0 HA THR A 17 -1.091 3.455 3.325 1.00 0.22 H new ATOM 0 HB THR A 17 -0.036 2.387 5.305 1.00 0.29 H new ATOM 0 HG1 THR A 17 -0.328 3.638 7.345 1.00 0.39 H new ATOM 0 HG21 THR A 17 1.583 4.129 5.971 1.00 0.34 H new ATOM 0 HG22 THR A 17 1.273 4.213 4.220 1.00 0.34 H new ATOM 0 HG23 THR A 17 0.513 5.391 5.316 1.00 0.34 H new ATOM 224 N VAL A 18 -3.832 3.441 4.544 1.00 0.23 N ATOM 225 CA VAL A 18 -5.069 2.651 4.805 1.00 0.24 C ATOM 226 C VAL A 18 -5.652 2.144 3.484 1.00 0.21 C ATOM 227 O VAL A 18 -6.098 2.920 2.662 1.00 0.27 O ATOM 228 CB VAL A 18 -6.097 3.545 5.512 1.00 0.31 C ATOM 229 CG1 VAL A 18 -7.301 2.675 5.973 1.00 0.39 C ATOM 230 CG2 VAL A 18 -5.406 4.229 6.714 1.00 0.39 C ATOM 0 H VAL A 18 -3.976 4.426 4.321 1.00 0.23 H new ATOM 0 HA VAL A 18 -4.827 1.796 5.437 1.00 0.24 H new ATOM 0 HB VAL A 18 -6.474 4.314 4.838 1.00 0.31 H new ATOM 0 HG11 VAL A 18 -8.034 3.306 6.476 1.00 0.39 H new ATOM 0 HG12 VAL A 18 -7.762 2.203 5.105 1.00 0.39 H new ATOM 0 HG13 VAL A 18 -6.951 1.905 6.661 1.00 0.39 H new ATOM 0 HG21 VAL A 18 -6.122 4.869 7.229 1.00 0.39 H new ATOM 0 HG22 VAL A 18 -5.038 3.469 7.403 1.00 0.39 H new ATOM 0 HG23 VAL A 18 -4.570 4.832 6.359 1.00 0.39 H new ATOM 240 N CYS A 19 -5.633 0.851 3.306 1.00 0.20 N ATOM 241 CA CYS A 19 -6.176 0.279 2.041 1.00 0.23 C ATOM 242 C CYS A 19 -7.703 0.310 2.041 1.00 0.25 C ATOM 243 O CYS A 19 -8.329 0.234 3.080 1.00 0.33 O ATOM 244 CB CYS A 19 -5.712 -1.145 1.901 1.00 0.27 C ATOM 245 SG CYS A 19 -3.929 -1.460 1.927 1.00 0.29 S ATOM 0 H CYS A 19 -5.269 0.172 3.974 1.00 0.20 H new ATOM 0 HA CYS A 19 -5.814 0.879 1.206 1.00 0.23 H new ATOM 0 HB2 CYS A 19 -6.166 -1.725 2.704 1.00 0.27 H new ATOM 0 HB3 CYS A 19 -6.107 -1.535 0.963 1.00 0.27 H new ATOM 250 N ALA A 20 -8.272 0.423 0.873 1.00 0.28 N ATOM 251 CA ALA A 20 -9.755 0.451 0.784 1.00 0.31 C ATOM 252 C ALA A 20 -10.340 -0.781 1.489 1.00 0.28 C ATOM 253 O ALA A 20 -9.657 -1.764 1.684 1.00 0.36 O ATOM 254 CB ALA A 20 -10.161 0.445 -0.697 1.00 0.39 C ATOM 0 H ALA A 20 -7.777 0.497 -0.016 1.00 0.28 H new ATOM 0 HA ALA A 20 -10.139 1.349 1.269 1.00 0.31 H new ATOM 0 HB1 ALA A 20 -11.248 0.465 -0.776 1.00 0.39 H new ATOM 0 HB2 ALA A 20 -9.744 1.322 -1.192 1.00 0.39 H new ATOM 0 HB3 ALA A 20 -9.779 -0.457 -1.175 1.00 0.39 H new ATOM 260 N SER A 21 -11.585 -0.702 1.867 1.00 0.37 N ATOM 261 CA SER A 21 -12.210 -1.867 2.562 1.00 0.38 C ATOM 262 C SER A 21 -12.108 -3.129 1.701 1.00 0.33 C ATOM 263 O SER A 21 -12.123 -3.060 0.488 1.00 0.37 O ATOM 264 CB SER A 21 -13.679 -1.561 2.825 1.00 0.50 C ATOM 265 OG SER A 21 -13.658 -0.693 3.948 1.00 1.36 O ATOM 0 H SER A 21 -12.192 0.106 1.729 1.00 0.37 H new ATOM 0 HA SER A 21 -11.684 -2.039 3.501 1.00 0.38 H new ATOM 0 HB2 SER A 21 -14.147 -1.086 1.963 1.00 0.50 H new ATOM 0 HB3 SER A 21 -14.244 -2.469 3.034 1.00 0.50 H new ATOM 0 HG SER A 21 -14.575 -0.443 4.185 1.00 1.36 H new ATOM 271 N GLY A 22 -12.002 -4.258 2.350 1.00 0.36 N ATOM 272 CA GLY A 22 -11.908 -5.530 1.594 1.00 0.39 C ATOM 273 C GLY A 22 -10.452 -5.874 1.255 1.00 0.35 C ATOM 274 O GLY A 22 -10.145 -7.002 0.922 1.00 0.44 O ATOM 0 H GLY A 22 -11.977 -4.350 3.366 1.00 0.36 H new ATOM 0 HA2 GLY A 22 -12.347 -6.337 2.181 1.00 0.39 H new ATOM 0 HA3 GLY A 22 -12.489 -5.452 0.675 1.00 0.39 H new ATOM 278 N THR A 23 -9.591 -4.890 1.349 1.00 0.25 N ATOM 279 CA THR A 23 -8.149 -5.132 1.033 1.00 0.22 C ATOM 280 C THR A 23 -7.273 -4.891 2.258 1.00 0.21 C ATOM 281 O THR A 23 -7.736 -4.450 3.291 1.00 0.28 O ATOM 282 CB THR A 23 -7.717 -4.184 -0.089 1.00 0.24 C ATOM 283 OG1 THR A 23 -8.536 -3.033 0.066 1.00 0.28 O ATOM 284 CG2 THR A 23 -8.072 -4.751 -1.454 1.00 0.29 C ATOM 0 H THR A 23 -9.822 -3.937 1.629 1.00 0.25 H new ATOM 0 HA THR A 23 -8.030 -6.170 0.722 1.00 0.22 H new ATOM 0 HB THR A 23 -6.643 -4.005 -0.034 1.00 0.24 H new ATOM 0 HG1 THR A 23 -8.463 -2.701 0.985 1.00 0.28 H new ATOM 0 HG21 THR A 23 -7.753 -4.056 -2.231 1.00 0.29 H new ATOM 0 HG22 THR A 23 -7.568 -5.707 -1.593 1.00 0.29 H new ATOM 0 HG23 THR A 23 -9.150 -4.897 -1.518 1.00 0.29 H new ATOM 292 N THR A 24 -6.022 -5.185 2.100 1.00 0.21 N ATOM 293 CA THR A 24 -5.062 -5.001 3.219 1.00 0.22 C ATOM 294 C THR A 24 -3.723 -4.551 2.664 1.00 0.20 C ATOM 295 O THR A 24 -3.473 -4.686 1.491 1.00 0.27 O ATOM 296 CB THR A 24 -4.874 -6.329 3.943 1.00 0.29 C ATOM 297 OG1 THR A 24 -5.287 -7.319 3.006 1.00 0.33 O ATOM 298 CG2 THR A 24 -5.825 -6.459 5.122 1.00 0.36 C ATOM 0 H THR A 24 -5.616 -5.548 1.238 1.00 0.21 H new ATOM 0 HA THR A 24 -5.448 -4.251 3.910 1.00 0.22 H new ATOM 0 HB THR A 24 -3.847 -6.419 4.296 1.00 0.29 H new ATOM 0 HG1 THR A 24 -5.191 -8.208 3.406 1.00 0.33 H new ATOM 0 HG21 THR A 24 -5.664 -7.417 5.615 1.00 0.36 H new ATOM 0 HG22 THR A 24 -5.640 -5.651 5.830 1.00 0.36 H new ATOM 0 HG23 THR A 24 -6.854 -6.402 4.767 1.00 0.36 H new ATOM 306 N CYS A 25 -2.881 -4.041 3.512 1.00 0.22 N ATOM 307 CA CYS A 25 -1.558 -3.578 3.010 1.00 0.21 C ATOM 308 C CYS A 25 -0.553 -4.726 3.017 1.00 0.23 C ATOM 309 O CYS A 25 -0.441 -5.452 3.985 1.00 0.37 O ATOM 310 CB CYS A 25 -1.042 -2.447 3.889 1.00 0.25 C ATOM 311 SG CYS A 25 0.327 -1.466 3.226 1.00 0.29 S ATOM 0 H CYS A 25 -3.043 -3.925 4.512 1.00 0.22 H new ATOM 0 HA CYS A 25 -1.679 -3.221 1.987 1.00 0.21 H new ATOM 0 HB2 CYS A 25 -1.873 -1.774 4.100 1.00 0.25 H new ATOM 0 HB3 CYS A 25 -0.726 -2.873 4.842 1.00 0.25 H new ATOM 316 N GLN A 26 0.159 -4.858 1.928 1.00 0.27 N ATOM 317 CA GLN A 26 1.165 -5.949 1.824 1.00 0.28 C ATOM 318 C GLN A 26 2.500 -5.393 1.341 1.00 0.25 C ATOM 319 O GLN A 26 2.615 -4.914 0.230 1.00 0.32 O ATOM 320 CB GLN A 26 0.643 -6.985 0.829 1.00 0.33 C ATOM 321 CG GLN A 26 -0.744 -7.428 1.293 1.00 0.41 C ATOM 322 CD GLN A 26 -1.175 -8.689 0.550 1.00 1.03 C ATOM 323 OE1 GLN A 26 -0.446 -9.235 -0.253 1.00 1.89 O ATOM 324 NE2 GLN A 26 -2.359 -9.182 0.794 1.00 1.29 N ATOM 0 H GLN A 26 0.085 -4.256 1.108 1.00 0.27 H new ATOM 0 HA GLN A 26 1.320 -6.406 2.801 1.00 0.28 H new ATOM 0 HB2 GLN A 26 0.592 -6.559 -0.173 1.00 0.33 H new ATOM 0 HB3 GLN A 26 1.319 -7.839 0.778 1.00 0.33 H new ATOM 0 HG2 GLN A 26 -0.732 -7.617 2.366 1.00 0.41 H new ATOM 0 HG3 GLN A 26 -1.465 -6.630 1.117 1.00 0.41 H new ATOM 0 HE21 GLN A 26 -2.973 -8.725 1.468 1.00 1.29 H new ATOM 0 HE22 GLN A 26 -2.670 -10.024 0.310 1.00 1.29 H new ATOM 333 N VAL A 27 3.482 -5.462 2.193 1.00 0.28 N ATOM 334 CA VAL A 27 4.816 -4.942 1.807 1.00 0.27 C ATOM 335 C VAL A 27 5.343 -5.711 0.607 1.00 0.29 C ATOM 336 O VAL A 27 5.480 -6.918 0.659 1.00 0.46 O ATOM 337 CB VAL A 27 5.781 -5.128 2.989 1.00 0.37 C ATOM 338 CG1 VAL A 27 7.127 -4.442 2.686 1.00 0.47 C ATOM 339 CG2 VAL A 27 5.167 -4.493 4.239 1.00 0.47 C ATOM 0 H VAL A 27 3.418 -5.853 3.133 1.00 0.28 H new ATOM 0 HA VAL A 27 4.735 -3.886 1.548 1.00 0.27 H new ATOM 0 HB VAL A 27 5.950 -6.193 3.151 1.00 0.37 H new ATOM 0 HG11 VAL A 27 7.804 -4.580 3.530 1.00 0.47 H new ATOM 0 HG12 VAL A 27 7.567 -4.884 1.792 1.00 0.47 H new ATOM 0 HG13 VAL A 27 6.964 -3.377 2.522 1.00 0.47 H new ATOM 0 HG21 VAL A 27 5.845 -4.621 5.083 1.00 0.47 H new ATOM 0 HG22 VAL A 27 5.002 -3.430 4.063 1.00 0.47 H new ATOM 0 HG23 VAL A 27 4.216 -4.976 4.462 1.00 0.47 H new ATOM 349 N LEU A 28 5.636 -5.007 -0.454 1.00 0.26 N ATOM 350 CA LEU A 28 6.174 -5.713 -1.632 1.00 0.34 C ATOM 351 C LEU A 28 7.698 -5.804 -1.427 1.00 0.35 C ATOM 352 O LEU A 28 8.256 -6.876 -1.307 1.00 0.42 O ATOM 353 CB LEU A 28 5.861 -4.906 -2.928 1.00 0.42 C ATOM 354 CG LEU A 28 6.100 -5.765 -4.272 1.00 0.59 C ATOM 355 CD1 LEU A 28 6.172 -7.275 -4.012 1.00 0.91 C ATOM 356 CD2 LEU A 28 4.956 -5.572 -5.284 1.00 1.36 C ATOM 0 H LEU A 28 5.527 -3.997 -0.548 1.00 0.26 H new ATOM 0 HA LEU A 28 5.727 -6.702 -1.738 1.00 0.34 H new ATOM 0 HB2 LEU A 28 4.825 -4.567 -2.898 1.00 0.42 H new ATOM 0 HB3 LEU A 28 6.488 -4.015 -2.956 1.00 0.42 H new ATOM 0 HG LEU A 28 7.050 -5.398 -4.661 1.00 0.59 H new ATOM 0 HD11 LEU A 28 6.334 -7.799 -4.954 1.00 0.91 H new ATOM 0 HD12 LEU A 28 6.997 -7.488 -3.332 1.00 0.91 H new ATOM 0 HD13 LEU A 28 5.237 -7.612 -3.565 1.00 0.91 H new ATOM 0 HD21 LEU A 28 5.155 -6.167 -6.175 1.00 1.36 H new ATOM 0 HD22 LEU A 28 4.016 -5.893 -4.836 1.00 1.36 H new ATOM 0 HD23 LEU A 28 4.887 -4.519 -5.558 1.00 1.36 H new ATOM 368 N ASN A 29 8.331 -4.642 -1.395 1.00 0.31 N ATOM 369 CA ASN A 29 9.816 -4.586 -1.117 1.00 0.34 C ATOM 370 C ASN A 29 10.093 -3.381 -0.187 1.00 0.28 C ATOM 371 O ASN A 29 9.185 -2.640 0.132 1.00 0.24 O ATOM 372 CB ASN A 29 10.649 -4.407 -2.398 1.00 0.40 C ATOM 373 CG ASN A 29 9.829 -4.566 -3.687 1.00 0.98 C ATOM 374 OD1 ASN A 29 8.636 -4.046 -3.792 1.00 2.06 O flip ATOM 375 ND2 ASN A 29 10.291 -5.163 -4.639 1.00 0.72 N flip ATOM 0 H ASN A 29 7.887 -3.737 -1.548 1.00 0.31 H new ATOM 0 HA ASN A 29 10.105 -5.532 -0.659 1.00 0.34 H new ATOM 0 HB2 ASN A 29 11.109 -3.419 -2.388 1.00 0.40 H new ATOM 0 HB3 ASN A 29 11.460 -5.136 -2.400 1.00 0.40 H new ATOM 0 HD21 ASN A 29 11.221 -5.577 -4.579 1.00 0.72 H new ATOM 0 HD22 ASN A 29 9.749 -5.250 -5.498 1.00 0.72 H new ATOM 382 N PRO A 30 11.350 -3.192 0.239 1.00 0.31 N ATOM 383 CA PRO A 30 11.684 -2.059 1.120 1.00 0.31 C ATOM 384 C PRO A 30 11.559 -0.716 0.383 1.00 0.26 C ATOM 385 O PRO A 30 12.193 0.255 0.747 1.00 0.30 O ATOM 386 CB PRO A 30 13.152 -2.291 1.528 1.00 0.39 C ATOM 387 CG PRO A 30 13.581 -3.670 0.939 1.00 0.43 C ATOM 388 CD PRO A 30 12.490 -4.088 -0.066 1.00 0.38 C ATOM 0 HA PRO A 30 11.007 -2.011 1.973 1.00 0.31 H new ATOM 0 HB2 PRO A 30 13.789 -1.494 1.144 1.00 0.39 H new ATOM 0 HB3 PRO A 30 13.255 -2.287 2.613 1.00 0.39 H new ATOM 0 HG2 PRO A 30 14.551 -3.595 0.447 1.00 0.43 H new ATOM 0 HG3 PRO A 30 13.682 -4.413 1.730 1.00 0.43 H new ATOM 0 HD2 PRO A 30 12.829 -3.965 -1.095 1.00 0.38 H new ATOM 0 HD3 PRO A 30 12.216 -5.136 0.057 1.00 0.38 H new ATOM 396 N TYR A 31 10.745 -0.694 -0.636 1.00 0.21 N ATOM 397 CA TYR A 31 10.548 0.563 -1.398 1.00 0.21 C ATOM 398 C TYR A 31 9.158 0.575 -2.029 1.00 0.20 C ATOM 399 O TYR A 31 8.864 1.405 -2.867 1.00 0.27 O ATOM 400 CB TYR A 31 11.576 0.611 -2.519 1.00 0.25 C ATOM 401 CG TYR A 31 12.980 0.764 -1.937 1.00 0.31 C ATOM 402 CD1 TYR A 31 13.488 2.013 -1.645 1.00 0.44 C ATOM 403 CD2 TYR A 31 13.760 -0.348 -1.699 1.00 0.41 C ATOM 404 CE1 TYR A 31 14.759 2.147 -1.123 1.00 0.56 C ATOM 405 CE2 TYR A 31 15.029 -0.215 -1.178 1.00 0.53 C ATOM 406 CZ TYR A 31 15.539 1.034 -0.887 1.00 0.58 C ATOM 407 OH TYR A 31 16.813 1.167 -0.373 1.00 0.72 O ATOM 0 H TYR A 31 10.209 -1.494 -0.971 1.00 0.21 H new ATOM 0 HA TYR A 31 10.656 1.415 -0.727 1.00 0.21 H new ATOM 0 HB2 TYR A 31 11.518 -0.300 -3.115 1.00 0.25 H new ATOM 0 HB3 TYR A 31 11.358 1.444 -3.187 1.00 0.25 H new ATOM 0 HD1 TYR A 31 12.887 2.892 -1.826 1.00 0.44 H new ATOM 0 HD2 TYR A 31 13.373 -1.331 -1.923 1.00 0.41 H new ATOM 0 HE1 TYR A 31 15.145 3.130 -0.898 1.00 0.56 H new ATOM 0 HE2 TYR A 31 15.629 -1.095 -0.996 1.00 0.53 H new ATOM 0 HH TYR A 31 17.218 0.281 -0.270 1.00 0.72 H new ATOM 417 N TYR A 32 8.328 -0.344 -1.616 1.00 0.17 N ATOM 418 CA TYR A 32 6.972 -0.406 -2.212 1.00 0.18 C ATOM 419 C TYR A 32 6.076 -1.374 -1.452 1.00 0.15 C ATOM 420 O TYR A 32 6.463 -2.494 -1.181 1.00 0.21 O ATOM 421 CB TYR A 32 7.106 -0.934 -3.644 1.00 0.23 C ATOM 422 CG TYR A 32 5.727 -1.019 -4.295 1.00 0.25 C ATOM 423 CD1 TYR A 32 4.915 0.092 -4.428 1.00 0.41 C ATOM 424 CD2 TYR A 32 5.280 -2.213 -4.761 1.00 0.35 C ATOM 425 CE1 TYR A 32 3.674 -0.028 -5.019 1.00 0.51 C ATOM 426 CE2 TYR A 32 4.058 -2.328 -5.328 1.00 0.39 C ATOM 427 CZ TYR A 32 3.238 -1.243 -5.470 1.00 0.42 C ATOM 428 OH TYR A 32 1.999 -1.371 -6.066 1.00 0.53 O ATOM 0 H TYR A 32 8.530 -1.044 -0.902 1.00 0.17 H new ATOM 0 HA TYR A 32 6.533 0.591 -2.177 1.00 0.18 H new ATOM 0 HB2 TYR A 32 7.753 -0.276 -4.225 1.00 0.23 H new ATOM 0 HB3 TYR A 32 7.576 -1.917 -3.636 1.00 0.23 H new ATOM 0 HD1 TYR A 32 5.252 1.053 -4.069 1.00 0.41 H new ATOM 0 HD2 TYR A 32 5.911 -3.086 -4.677 1.00 0.35 H new ATOM 0 HE1 TYR A 32 3.044 0.842 -5.126 1.00 0.51 H new ATOM 0 HE2 TYR A 32 3.723 -3.294 -5.675 1.00 0.39 H new ATOM 0 HH TYR A 32 2.093 -1.851 -6.915 1.00 0.53 H new ATOM 438 N SER A 33 4.899 -0.922 -1.116 1.00 0.17 N ATOM 439 CA SER A 33 3.938 -1.816 -0.427 1.00 0.18 C ATOM 440 C SER A 33 2.591 -1.687 -1.082 1.00 0.18 C ATOM 441 O SER A 33 1.956 -0.638 -1.017 1.00 0.19 O ATOM 442 CB SER A 33 3.815 -1.453 1.018 1.00 0.19 C ATOM 443 OG SER A 33 5.130 -1.603 1.535 1.00 0.23 O ATOM 0 H SER A 33 4.566 0.026 -1.290 1.00 0.17 H new ATOM 0 HA SER A 33 4.301 -2.841 -0.500 1.00 0.18 H new ATOM 0 HB2 SER A 33 3.454 -0.432 1.142 1.00 0.19 H new ATOM 0 HB3 SER A 33 3.109 -2.105 1.533 1.00 0.19 H new ATOM 0 HG SER A 33 5.134 -1.379 2.489 1.00 0.23 H new ATOM 449 N GLN A 34 2.168 -2.767 -1.668 1.00 0.19 N ATOM 450 CA GLN A 34 0.871 -2.750 -2.412 1.00 0.20 C ATOM 451 C GLN A 34 -0.315 -3.206 -1.544 1.00 0.19 C ATOM 452 O GLN A 34 -0.145 -3.918 -0.577 1.00 0.26 O ATOM 453 CB GLN A 34 1.025 -3.699 -3.602 1.00 0.26 C ATOM 454 CG GLN A 34 -0.143 -3.533 -4.571 1.00 0.34 C ATOM 455 CD GLN A 34 0.354 -3.815 -5.988 1.00 0.72 C ATOM 456 OE1 GLN A 34 1.239 -4.619 -6.200 1.00 1.80 O ATOM 457 NE2 GLN A 34 -0.176 -3.167 -6.981 1.00 0.47 N ATOM 0 H GLN A 34 2.658 -3.661 -1.668 1.00 0.19 H new ATOM 0 HA GLN A 34 0.654 -1.729 -2.724 1.00 0.20 H new ATOM 0 HB2 GLN A 34 1.964 -3.497 -4.117 1.00 0.26 H new ATOM 0 HB3 GLN A 34 1.070 -4.730 -3.250 1.00 0.26 H new ATOM 0 HG2 GLN A 34 -0.951 -4.217 -4.310 1.00 0.34 H new ATOM 0 HG3 GLN A 34 -0.547 -2.523 -4.506 1.00 0.34 H new ATOM 0 HE21 GLN A 34 -0.920 -2.490 -6.810 1.00 0.47 H new ATOM 0 HE22 GLN A 34 0.151 -3.335 -7.932 1.00 0.47 H new ATOM 466 N CYS A 35 -1.504 -2.778 -1.930 1.00 0.21 N ATOM 467 CA CYS A 35 -2.732 -3.167 -1.157 1.00 0.23 C ATOM 468 C CYS A 35 -3.490 -4.278 -1.882 1.00 0.20 C ATOM 469 O CYS A 35 -4.037 -4.048 -2.937 1.00 0.27 O ATOM 470 CB CYS A 35 -3.660 -1.956 -1.047 1.00 0.31 C ATOM 471 SG CYS A 35 -3.259 -0.698 0.179 1.00 0.35 S ATOM 0 H CYS A 35 -1.672 -2.182 -2.740 1.00 0.21 H new ATOM 0 HA CYS A 35 -2.425 -3.515 -0.171 1.00 0.23 H new ATOM 0 HB2 CYS A 35 -3.697 -1.472 -2.023 1.00 0.31 H new ATOM 0 HB3 CYS A 35 -4.665 -2.322 -0.835 1.00 0.31 H new ATOM 476 N LEU A 36 -3.544 -5.447 -1.282 1.00 0.23 N ATOM 477 CA LEU A 36 -4.253 -6.590 -1.946 1.00 0.29 C ATOM 478 C LEU A 36 -5.201 -7.283 -0.965 1.00 0.43 C ATOM 479 O LEU A 36 -5.290 -6.789 0.139 1.00 1.11 O ATOM 480 CB LEU A 36 -3.217 -7.615 -2.421 1.00 0.36 C ATOM 481 CG LEU A 36 -2.105 -6.920 -3.227 1.00 0.38 C ATOM 482 CD1 LEU A 36 -0.966 -7.928 -3.449 1.00 1.11 C ATOM 483 CD2 LEU A 36 -2.666 -6.451 -4.587 1.00 1.21 C ATOM 484 OXT LEU A 36 -5.777 -8.275 -1.380 1.00 1.19 O ATOM 0 H LEU A 36 -3.133 -5.657 -0.372 1.00 0.23 H new ATOM 0 HA LEU A 36 -4.827 -6.200 -2.786 1.00 0.29 H new ATOM 0 HB2 LEU A 36 -2.785 -8.130 -1.563 1.00 0.36 H new ATOM 0 HB3 LEU A 36 -3.702 -8.373 -3.037 1.00 0.36 H new ATOM 0 HG LEU A 36 -1.732 -6.051 -2.685 1.00 0.38 H new ATOM 0 HD11 LEU A 36 -0.167 -7.454 -4.019 1.00 1.11 H new ATOM 0 HD12 LEU A 36 -0.578 -8.257 -2.485 1.00 1.11 H new ATOM 0 HD13 LEU A 36 -1.344 -8.789 -4.001 1.00 1.11 H new ATOM 0 HD21 LEU A 36 -1.877 -5.959 -5.156 1.00 1.21 H new ATOM 0 HD22 LEU A 36 -3.033 -7.312 -5.145 1.00 1.21 H new ATOM 0 HD23 LEU A 36 -3.484 -5.750 -4.421 1.00 1.21 H new TER 496 LEU A 36 CONECT 112 311 CONECT 245 471 CONECT 311 112 CONECT 471 245 END