USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 425 hydrogens (0 hets) HEADER IMMUNE SYSTEM 29-DEC-06 2OED TITLE GB3 SOLUTION STRUCTURE OBTAINED BY REFINEMENT OF X-RAY TITLE 2 STRUCTURE WITH DIPOLAR COUPLINGS COMPND MOL_ID: 1; COMPND 2 MOLECULE: IMMUNOGLOBULIN G-BINDING PROTEIN G; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: THIRD IGG-BINDING DOMAIN; COMPND 5 SYNONYM: IGG-BINDING PROTEIN G; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS SP. 'GROUP G'; SOURCE 3 ORGANISM_TAXID: 1320; SOURCE 4 GENE: SPG; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HMS174; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET-11A KEYWDS IMMUNE SYSTEM, RESIDUAL DIPOLAR COUPLINGS EXPDTA SOLUTION NMR AUTHOR T.S.ULMER,B.E.RAMIREZ,F.DELAGLIO,A.BAX,A.GRISHAEV REVDAT 2 24-FEB-09 2OED 1 VERSN REVDAT 1 30-JAN-07 2OED 0 JRNL AUTH T.S.ULMER,B.E.RAMIREZ,F.DELAGLIO,A.BAX JRNL TITL EVALUATION OF BACKBONE PROTON POSITIONS AND JRNL TITL 2 DYNAMICS IN A SMALL PROTEIN BY LIQUID CRYSTAL NMR JRNL TITL 3 SPECTROSCOPY JRNL REF J.AM.CHEM.SOC. V. 125 9179 2003 JRNL REFN ISSN 0002-7863 JRNL PMID 15369375 JRNL DOI 10.1021/JA0350684 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH J.P.DERRICK,D.B.WIGGLEY REMARK 1 TITL THE THIRD IGG-BINDING DOMAIN FROM STREPTOCOCCAL REMARK 1 TITL 2 PROTEIN G. AN ANALYSIS BY X-RAY CRYSTALLOGRAPHY OF REMARK 1 TITL 3 THE STRUCTURE ALONE AND IN A COMPLEX WITH FAB REMARK 1 REF J.MOL.BIOL. V. 243 906 1994 REMARK 1 REFN ISSN 0022-2836 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DYNAMO 2.1 REMARK 3 AUTHORS : DELAGLIO REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: GB3 SOLUTION STRUCTURE IS OBTAINED REMARK 3 BY REFINEMENT OF THE X-RAY STRUCTURE OF GB3 (1IGD) WITH REMARK 3 C(ALPHA)-C', C'-N, C(ALPHA)-H(ALPHA) AND N-H DIPOLAR COUPLINGS REMARK 3 MEASURED IN FIVE ALIGNING MEDIA (BICELLE, PEG, PF1 PHAGE, REMARK 3 NEGATIVELY AND POSITIVELY CHARGED POLYACRYLAMIDE GELS). REMARK 3 DIPOLAR COUPLINGS ORIGINATING ON RESIDUES 10-11, 24-26, 39-41 REMARK 3 AND THE N- AND C-TERMINAL RESIDUES WERE EXCLUDED, RESULTING IN REMARK 3 NEAR-IDENTITY WITH THE X-RAY STRUCTURE FOR THESE RESIDUES. REMARK 3 THIS DEPOSITION CORRESPONDS TO THE REFINED-II STRUCTURE OF THE REMARK 3 PRIMARY CITATION THAT WAS REFINED AGAINST ALL 4 TYPES OF REMARK 3 DIPOLAR COUPLINGS IN 5 MEDIA. THE RELATED DEPOSITIONS 1P7E AND REMARK 3 1P7F CORRESPOND TO THE REFINED-III AND REFINED-IV STRUCTURES, REMARK 3 RESPECTIVELY. THE DEPOSITED STRUCTURE WAS CALCULATED WITH REMARK 3 DYNAMO 2.1 FOLLOWING A SHORT LOW-TEMPERATURE MOLECULAR REMARK 3 DYNAMICS SIMULATED ANNEALING RUN STARTING FROM THE REGULARIZED REMARK 3 COORDINATES OF THE X-RAY STRUCTURE 1IGD USING ATOMIC REMARK 3 COORDINATE RESTRAINTS TO THE OVERLAPPING 3-RESIDUE SEGMENTS OF REMARK 3 1IGD. THE FORCE CONSTANTS FOR THE HN-N-C-CA IMPROPERS WERE REMARK 3 SOFTENED 10-FOLD RELATIVE TO THEIR STANDARD SETTINGS. SEE THE REMARK 3 PRIMARY CITATION AND THE CORRESPONDING SUPPORTING INFORMATION REMARK 3 FILE FOR A DETAILED DESCRIPTION OF THE REFINEMENT PROCEDURE. REMARK 3 THE DEPOSITED RESTRAINTS FILE INCLUDES, IN ADDITION TO THE REMARK 3 DIPOLAR COUPLINGS AND BACKBONE H-BOND DISTANCE RESTRAINTS REMARK 3 (XPLOR/CNS FORMAT), AN XPLOR-NIH SCRIPT DESIGNED TO MIMIC THE REMARK 3 DEPOSITED STRUCTURE, AND THE FORCE FIELD PARAMETER FILES. A REMARK 3 SET OF OVERLAPPING 3-RESIDUE NCS RESTRAINT TERMS IS USED IN REMARK 3 THIS SCRIPT IN PLACE OF THE DYNAMO ATOMIC COORDINATE REMARK 3 RESTRAINTS. REMARK 4 REMARK 4 2OED COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-JAN-07. REMARK 100 THE RCSB ID CODE IS RCSB041029. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 300 REMARK 210 PH : 6.5 REMARK 210 IONIC STRENGTH : 0.05 REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 25 MM NAH2PO4/NA2HPO4, 0.2 REMARK 210 MG/ML NAN3, 1.5 MM GB3 PROTEIN REMARK 210 AND ALIGNING MEDIA, 90% H2O, REMARK 210 10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D IPAP [15N,1H]-HSQC, 3D REMARK 210 CT(H)CA(CO)NH, 13C-COUPLED 3D REMARK 210 HNCO, QUANTITATIVE J- REMARK 210 CORRELATION 3D TROSY-HNCO REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ, 800 MHZ REMARK 210 SPECTROMETER MODEL : DMX, DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : DYNAMO 2.1 REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 1 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : ALL CALCULATED STRUCTURES REMARK 210 SUBMITTED 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 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 ASN A 8 70.64 -112.77 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1P7F RELATED DB: PDB REMARK 900 RELATED ID: 1P7E RELATED DB: PDB REMARK 900 RELATED ID: 1IGD RELATED DB: PDB DBREF 2OED A 3 56 UNP P19909 SPG2_STRSG 444 497 SEQADV 2OED MET A 1 UNP P19909 CLONING ARTIFACT SEQADV 2OED GLN A 2 UNP P19909 CLONING ARTIFACT SEQRES 1 A 56 MET GLN TYR LYS LEU VAL ILE ASN GLY LYS THR LEU LYS SEQRES 2 A 56 GLY GLU THR THR THR LYS ALA VAL ASP ALA GLU THR ALA SEQRES 3 A 56 GLU LYS ALA PHE LYS GLN TYR ALA ASN ASP ASN GLY VAL SEQRES 4 A 56 ASP GLY VAL TRP THR TYR ASP ASP ALA THR LYS THR PHE SEQRES 5 A 56 THR VAL THR GLU HELIX 1 1 ASP A 22 ASN A 37 1 16 SHEET 1 A 4 LYS A 13 LYS A 19 0 SHEET 2 A 4 GLN A 2 ASN A 8 -1 N TYR A 3 O THR A 18 SHEET 3 A 4 THR A 51 THR A 55 1 O VAL A 54 N ASN A 8 SHEET 4 A 4 VAL A 42 ASP A 46 -1 N ASP A 46 O THR A 51 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 49 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 51 THR OG1 : rot 57:sc= 0.39 USER MOD Single : A 1 MET CE :methyl 148:sc= -0.0595 (180deg=-0.435) USER MOD Single : A 1 MET N :NH3+ -170:sc= 0.331 (180deg=0.186) USER MOD Single : A 2 GLN : amide:sc= -0.333! C(o=-0.33!,f=-4.4!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.384 X(o=-0.38,f=-0.013) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0382 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 79:sc= 1.06 USER MOD Single : A 28 LYS NZ :NH3+ -123:sc= 0.263 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 161:sc= 0.00114 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.185 X(o=-0.19,f=-0.21) USER MOD Single : A 33 TYR OH : rot 30:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 37 ASN : amide:sc= 0.654 K(o=0.65,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot -159:sc= 0.958 USER MOD Single : A 50 LYS NZ :NH3+ 162:sc= 0.124 (180deg=0.0045) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.854 -13.689 -5.366 1.00 0.00 N ATOM 2 CA MET A 1 -1.438 -13.509 -3.980 1.00 0.00 C ATOM 3 C MET A 1 -2.175 -12.328 -3.356 1.00 0.00 C ATOM 4 O MET A 1 -2.453 -11.335 -4.031 1.00 0.00 O ATOM 5 CB MET A 1 0.070 -13.250 -3.906 1.00 0.00 C ATOM 6 CG MET A 1 0.832 -14.422 -4.537 1.00 0.00 C ATOM 7 SD MET A 1 2.250 -14.865 -3.500 1.00 0.00 S ATOM 8 CE MET A 1 1.329 -15.592 -2.120 1.00 0.00 C ATOM 0 H1 MET A 1 -1.479 -14.589 -5.727 1.00 0.00 H new ATOM 0 H2 MET A 1 -2.893 -13.701 -5.418 1.00 0.00 H new ATOM 0 H3 MET A 1 -1.488 -12.905 -5.943 1.00 0.00 H new ATOM 0 HA MET A 1 -1.678 -14.420 -3.432 1.00 0.00 H new ATOM 0 HB2 MET A 1 0.315 -12.324 -4.426 1.00 0.00 H new ATOM 0 HB3 MET A 1 0.376 -13.123 -2.867 1.00 0.00 H new ATOM 0 HG2 MET A 1 0.169 -15.280 -4.648 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.172 -14.150 -5.536 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.917 -16.393 -1.672 1.00 0.00 H new ATOM 0 HE2 MET A 1 1.130 -14.825 -1.371 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.385 -15.996 -2.485 1.00 0.00 H new ATOM 20 N GLN A 2 -2.444 -12.422 -2.068 1.00 0.00 N ATOM 21 CA GLN A 2 -3.086 -11.321 -1.361 1.00 0.00 C ATOM 22 C GLN A 2 -1.974 -10.432 -0.822 1.00 0.00 C ATOM 23 O GLN A 2 -1.113 -10.899 -0.074 1.00 0.00 O ATOM 24 CB GLN A 2 -3.970 -11.837 -0.214 1.00 0.00 C ATOM 25 CG GLN A 2 -4.366 -13.298 -0.459 1.00 0.00 C ATOM 26 CD GLN A 2 -3.279 -14.228 0.085 1.00 0.00 C ATOM 27 OE1 GLN A 2 -2.463 -14.733 -0.660 1.00 0.00 O ATOM 28 NE2 GLN A 2 -3.236 -14.480 1.365 1.00 0.00 N ATOM 0 H GLN A 2 -2.233 -13.237 -1.492 1.00 0.00 H new ATOM 0 HA GLN A 2 -3.739 -10.766 -2.035 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -3.435 -11.752 0.732 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -4.865 -11.220 -0.130 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -5.318 -13.513 0.027 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -4.506 -13.472 -1.526 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -3.921 -14.057 1.991 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -2.518 -15.100 1.739 1.00 0.00 H new ATOM 37 N TYR A 3 -2.041 -9.157 -1.143 1.00 0.00 N ATOM 38 CA TYR A 3 -1.067 -8.197 -0.639 1.00 0.00 C ATOM 39 C TYR A 3 -1.787 -7.293 0.344 1.00 0.00 C ATOM 40 O TYR A 3 -2.990 -7.067 0.209 1.00 0.00 O ATOM 41 CB TYR A 3 -0.475 -7.361 -1.779 1.00 0.00 C ATOM 42 CG TYR A 3 0.356 -8.223 -2.701 1.00 0.00 C ATOM 43 CD1 TYR A 3 -0.258 -8.886 -3.771 1.00 0.00 C ATOM 44 CD2 TYR A 3 1.738 -8.346 -2.499 1.00 0.00 C ATOM 45 CE1 TYR A 3 0.509 -9.671 -4.642 1.00 0.00 C ATOM 46 CE2 TYR A 3 2.504 -9.136 -3.366 1.00 0.00 C ATOM 47 CZ TYR A 3 1.889 -9.798 -4.436 1.00 0.00 C ATOM 48 OH TYR A 3 2.647 -10.564 -5.296 1.00 0.00 O ATOM 0 H TYR A 3 -2.757 -8.756 -1.749 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.243 -8.723 -0.158 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -1.278 -6.887 -2.343 1.00 0.00 H new ATOM 0 HB3 TYR A 3 0.141 -6.561 -1.368 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -1.323 -8.792 -3.925 1.00 0.00 H new ATOM 0 HD2 TYR A 3 2.212 -7.832 -1.676 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.037 -10.177 -5.471 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.568 -9.234 -3.209 1.00 0.00 H new ATOM 0 HH TYR A 3 3.584 -10.545 -5.011 1.00 0.00 H new ATOM 58 N LYS A 4 -1.056 -6.780 1.309 1.00 0.00 N ATOM 59 CA LYS A 4 -1.624 -5.925 2.343 1.00 0.00 C ATOM 60 C LYS A 4 -0.947 -4.563 2.290 1.00 0.00 C ATOM 61 O LYS A 4 0.252 -4.461 2.039 1.00 0.00 O ATOM 62 CB LYS A 4 -1.384 -6.568 3.712 1.00 0.00 C ATOM 63 CG LYS A 4 -1.902 -5.693 4.853 1.00 0.00 C ATOM 64 CD LYS A 4 -1.786 -6.465 6.171 1.00 0.00 C ATOM 65 CE LYS A 4 -2.893 -7.520 6.264 1.00 0.00 C ATOM 66 NZ LYS A 4 -2.774 -8.241 7.562 1.00 0.00 N ATOM 0 H LYS A 4 -0.053 -6.940 1.404 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.695 -5.804 2.182 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.877 -7.540 3.748 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.317 -6.746 3.847 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.328 -4.768 4.908 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.940 -5.414 4.671 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.810 -6.945 6.235 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.858 -5.776 7.012 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.871 -7.046 6.186 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.813 -8.223 5.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.523 -8.959 7.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.845 -8.704 7.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.871 -7.564 8.345 1.00 0.00 H new ATOM 80 N LEU A 5 -1.728 -3.541 2.589 1.00 0.00 N ATOM 81 CA LEU A 5 -1.221 -2.176 2.681 1.00 0.00 C ATOM 82 C LEU A 5 -1.515 -1.692 4.094 1.00 0.00 C ATOM 83 O LEU A 5 -2.667 -1.691 4.536 1.00 0.00 O ATOM 84 CB LEU A 5 -1.911 -1.244 1.672 1.00 0.00 C ATOM 85 CG LEU A 5 -1.460 0.214 1.860 1.00 0.00 C ATOM 86 CD1 LEU A 5 0.026 0.375 1.519 1.00 0.00 C ATOM 87 CD2 LEU A 5 -2.287 1.120 0.943 1.00 0.00 C ATOM 0 H LEU A 5 -2.727 -3.628 2.775 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.155 -2.164 2.456 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.682 -1.570 0.657 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.992 -1.311 1.792 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.610 0.492 2.903 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.321 1.415 1.660 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.621 -0.263 2.173 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.194 0.087 0.481 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.971 2.155 1.073 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.137 0.822 -0.095 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.343 1.029 1.197 1.00 0.00 H new ATOM 99 N VAL A 6 -0.493 -1.237 4.786 1.00 0.00 N ATOM 100 CA VAL A 6 -0.589 -0.689 6.126 1.00 0.00 C ATOM 101 C VAL A 6 -0.388 0.805 5.918 1.00 0.00 C ATOM 102 O VAL A 6 0.615 1.219 5.336 1.00 0.00 O ATOM 103 CB VAL A 6 0.506 -1.282 7.044 1.00 0.00 C ATOM 104 CG1 VAL A 6 0.517 -0.604 8.414 1.00 0.00 C ATOM 105 CG2 VAL A 6 0.291 -2.791 7.207 1.00 0.00 C ATOM 0 H VAL A 6 0.460 -1.237 4.421 1.00 0.00 H new ATOM 0 HA VAL A 6 -1.536 -0.920 6.614 1.00 0.00 H new ATOM 0 HB VAL A 6 1.472 -1.101 6.574 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.298 -1.046 9.032 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.710 0.462 8.291 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.450 -0.744 8.897 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.066 -3.201 7.855 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.687 -2.973 7.652 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.341 -3.273 6.231 1.00 0.00 H new ATOM 115 N ILE A 7 -1.369 1.593 6.323 1.00 0.00 N ATOM 116 CA ILE A 7 -1.326 3.044 6.125 1.00 0.00 C ATOM 117 C ILE A 7 -1.135 3.758 7.459 1.00 0.00 C ATOM 118 O ILE A 7 -2.005 3.731 8.329 1.00 0.00 O ATOM 119 CB ILE A 7 -2.642 3.563 5.515 1.00 0.00 C ATOM 120 CG1 ILE A 7 -3.022 2.711 4.296 1.00 0.00 C ATOM 121 CG2 ILE A 7 -2.473 5.027 5.096 1.00 0.00 C ATOM 122 CD1 ILE A 7 -4.527 2.424 4.304 1.00 0.00 C ATOM 0 H ILE A 7 -2.210 1.258 6.793 1.00 0.00 H new ATOM 0 HA ILE A 7 -0.494 3.247 5.451 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.436 3.493 6.259 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.748 3.232 3.379 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.465 1.774 4.309 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.405 5.392 4.665 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.217 5.628 5.969 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.676 5.104 4.356 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.787 1.819 3.435 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.790 1.884 5.214 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.077 3.364 4.269 1.00 0.00 H new ATOM 134 N ASN A 8 -0.003 4.422 7.554 1.00 0.00 N ATOM 135 CA ASN A 8 0.281 5.224 8.738 1.00 0.00 C ATOM 136 C ASN A 8 0.305 6.709 8.366 1.00 0.00 C ATOM 137 O ASN A 8 1.371 7.318 8.256 1.00 0.00 O ATOM 138 CB ASN A 8 1.630 4.831 9.347 1.00 0.00 C ATOM 139 CG ASN A 8 1.546 3.427 9.947 1.00 0.00 C ATOM 140 OD1 ASN A 8 2.392 2.592 9.688 1.00 0.00 O ATOM 141 ND2 ASN A 8 0.551 3.139 10.743 1.00 0.00 N ATOM 0 H ASN A 8 0.728 4.428 6.843 1.00 0.00 H new ATOM 0 HA ASN A 8 -0.503 5.042 9.473 1.00 0.00 H new ATOM 0 HB2 ASN A 8 2.406 4.862 8.582 1.00 0.00 H new ATOM 0 HB3 ASN A 8 1.913 5.548 10.118 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.479 2.208 11.153 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -0.154 3.845 10.955 1.00 0.00 H new ATOM 148 N GLY A 9 -0.870 7.244 8.066 1.00 0.00 N ATOM 149 CA GLY A 9 -1.003 8.620 7.611 1.00 0.00 C ATOM 150 C GLY A 9 -1.208 9.577 8.765 1.00 0.00 C ATOM 151 O GLY A 9 -1.410 9.159 9.905 1.00 0.00 O ATOM 0 H GLY A 9 -1.754 6.739 8.131 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.110 8.907 7.055 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.845 8.695 6.923 1.00 0.00 H new ATOM 155 N LYS A 10 -1.156 10.860 8.465 1.00 0.00 N ATOM 156 CA LYS A 10 -1.344 11.908 9.460 1.00 0.00 C ATOM 157 C LYS A 10 -2.762 11.851 10.015 1.00 0.00 C ATOM 158 O LYS A 10 -3.011 12.101 11.195 1.00 0.00 O ATOM 159 CB LYS A 10 -1.181 13.290 8.812 1.00 0.00 C ATOM 160 CG LYS A 10 0.295 13.667 8.619 1.00 0.00 C ATOM 161 CD LYS A 10 0.457 14.528 7.353 1.00 0.00 C ATOM 162 CE LYS A 10 0.982 15.926 7.689 1.00 0.00 C ATOM 163 NZ LYS A 10 1.029 16.745 6.442 1.00 0.00 N ATOM 0 H LYS A 10 -0.982 11.210 7.523 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.605 11.755 10.247 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.686 13.299 7.846 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.668 14.041 9.434 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.656 14.214 9.490 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.901 12.765 8.536 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.143 14.037 6.663 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.503 14.611 6.843 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.337 16.402 8.427 1.00 0.00 H new ATOM 0 HE3 LYS A 10 1.976 15.858 8.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.385 17.696 6.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.661 16.291 5.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.073 16.819 6.039 1.00 0.00 H new ATOM 177 N THR A 11 -3.682 11.632 9.106 1.00 0.00 N ATOM 178 CA THR A 11 -5.092 11.695 9.426 1.00 0.00 C ATOM 179 C THR A 11 -5.801 10.357 9.172 1.00 0.00 C ATOM 180 O THR A 11 -6.754 10.010 9.881 1.00 0.00 O ATOM 181 CB THR A 11 -5.698 12.901 8.678 1.00 0.00 C ATOM 182 OG1 THR A 11 -5.954 13.917 9.637 1.00 0.00 O ATOM 183 CG2 THR A 11 -6.932 12.581 7.835 1.00 0.00 C ATOM 0 H THR A 11 -3.479 11.407 8.132 1.00 0.00 H new ATOM 0 HA THR A 11 -5.239 11.858 10.494 1.00 0.00 H new ATOM 0 HB THR A 11 -4.973 13.237 7.937 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.339 14.699 9.190 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.286 13.490 7.348 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.673 11.841 7.078 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.718 12.184 8.477 1.00 0.00 H new ATOM 191 N LEU A 12 -5.325 9.585 8.210 1.00 0.00 N ATOM 192 CA LEU A 12 -5.919 8.289 7.896 1.00 0.00 C ATOM 193 C LEU A 12 -4.979 7.162 8.323 1.00 0.00 C ATOM 194 O LEU A 12 -3.798 7.197 7.982 1.00 0.00 O ATOM 195 CB LEU A 12 -6.217 8.284 6.387 1.00 0.00 C ATOM 196 CG LEU A 12 -6.492 6.898 5.797 1.00 0.00 C ATOM 197 CD1 LEU A 12 -7.834 6.391 6.320 1.00 0.00 C ATOM 198 CD2 LEU A 12 -6.567 7.018 4.270 1.00 0.00 C ATOM 0 H LEU A 12 -4.525 9.832 7.628 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.848 8.124 8.442 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.080 8.923 6.198 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.371 8.727 5.861 1.00 0.00 H new ATOM 0 HG LEU A 12 -5.698 6.207 6.081 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -8.037 5.404 5.904 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.800 6.327 7.408 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -8.624 7.080 6.022 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.763 6.037 3.837 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.371 7.702 3.998 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.621 7.401 3.888 1.00 0.00 H new ATOM 210 N LYS A 13 -5.452 6.216 9.117 1.00 0.00 N ATOM 211 CA LYS A 13 -4.586 5.145 9.615 1.00 0.00 C ATOM 212 C LYS A 13 -5.335 3.826 9.568 1.00 0.00 C ATOM 213 O LYS A 13 -6.520 3.798 9.906 1.00 0.00 O ATOM 214 CB LYS A 13 -4.216 5.395 11.072 1.00 0.00 C ATOM 215 CG LYS A 13 -3.494 6.732 11.214 1.00 0.00 C ATOM 216 CD LYS A 13 -3.038 6.862 12.666 1.00 0.00 C ATOM 217 CE LYS A 13 -2.479 8.259 12.929 1.00 0.00 C ATOM 218 NZ LYS A 13 -2.315 8.426 14.401 1.00 0.00 N ATOM 0 H LYS A 13 -6.421 6.162 9.432 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.691 5.117 8.993 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.115 5.392 11.688 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.578 4.589 11.436 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.639 6.779 10.539 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.157 7.555 10.946 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.876 6.668 13.335 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.277 6.113 12.883 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.522 8.387 12.423 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.153 9.019 12.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.935 9.373 14.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.238 8.317 14.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.658 7.705 14.761 1.00 0.00 H new ATOM 232 N GLY A 14 -4.730 2.731 9.168 1.00 0.00 N ATOM 233 CA GLY A 14 -5.391 1.450 9.171 1.00 0.00 C ATOM 234 C GLY A 14 -4.677 0.487 8.258 1.00 0.00 C ATOM 235 O GLY A 14 -3.474 0.598 8.004 1.00 0.00 O ATOM 0 H GLY A 14 -3.767 2.705 8.832 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -5.416 1.049 10.184 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.426 1.567 8.849 1.00 0.00 H new ATOM 239 N GLU A 15 -5.464 -0.420 7.718 1.00 0.00 N ATOM 240 CA GLU A 15 -4.977 -1.399 6.762 1.00 0.00 C ATOM 241 C GLU A 15 -6.031 -1.727 5.708 1.00 0.00 C ATOM 242 O GLU A 15 -7.230 -1.641 5.985 1.00 0.00 O ATOM 243 CB GLU A 15 -4.722 -2.751 7.445 1.00 0.00 C ATOM 244 CG GLU A 15 -3.598 -2.699 8.477 1.00 0.00 C ATOM 245 CD GLU A 15 -3.339 -4.110 9.025 1.00 0.00 C ATOM 246 OE1 GLU A 15 -4.145 -4.991 8.768 1.00 0.00 O ATOM 247 OE2 GLU A 15 -2.338 -4.288 9.699 1.00 0.00 O ATOM 0 H GLU A 15 -6.459 -0.501 7.928 1.00 0.00 H new ATOM 0 HA GLU A 15 -4.078 -0.959 6.331 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -5.639 -3.084 7.932 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.476 -3.494 6.686 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.691 -2.302 8.022 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.868 -2.025 9.290 1.00 0.00 H new ATOM 254 N THR A 16 -5.572 -2.139 4.544 1.00 0.00 N ATOM 255 CA THR A 16 -6.460 -2.565 3.469 1.00 0.00 C ATOM 256 C THR A 16 -5.702 -3.639 2.696 1.00 0.00 C ATOM 257 O THR A 16 -4.530 -3.897 2.978 1.00 0.00 O ATOM 258 CB THR A 16 -6.901 -1.384 2.571 1.00 0.00 C ATOM 259 OG1 THR A 16 -7.886 -1.869 1.666 1.00 0.00 O ATOM 260 CG2 THR A 16 -5.737 -0.763 1.796 1.00 0.00 C ATOM 0 H THR A 16 -4.580 -2.190 4.312 1.00 0.00 H new ATOM 0 HA THR A 16 -7.393 -2.964 3.866 1.00 0.00 H new ATOM 0 HB THR A 16 -7.301 -0.594 3.207 1.00 0.00 H new ATOM 0 HG1 THR A 16 -8.185 -1.138 1.085 1.00 0.00 H new ATOM 0 HG21 THR A 16 -6.106 0.060 1.184 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.992 -0.388 2.497 1.00 0.00 H new ATOM 0 HG23 THR A 16 -5.283 -1.518 1.154 1.00 0.00 H new ATOM 268 N THR A 17 -6.376 -4.316 1.786 1.00 0.00 N ATOM 269 CA THR A 17 -5.746 -5.386 1.030 1.00 0.00 C ATOM 270 C THR A 17 -6.151 -5.336 -0.441 1.00 0.00 C ATOM 271 O THR A 17 -7.150 -4.716 -0.807 1.00 0.00 O ATOM 272 CB THR A 17 -6.180 -6.780 1.546 1.00 0.00 C ATOM 273 OG1 THR A 17 -7.580 -6.909 1.325 1.00 0.00 O ATOM 274 CG2 THR A 17 -5.874 -6.944 3.038 1.00 0.00 C ATOM 0 H THR A 17 -7.354 -4.147 1.552 1.00 0.00 H new ATOM 0 HA THR A 17 -4.672 -5.242 1.151 1.00 0.00 H new ATOM 0 HB THR A 17 -5.626 -7.552 1.012 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.882 -7.786 1.642 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.191 -7.933 3.368 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.803 -6.832 3.204 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.410 -6.183 3.605 1.00 0.00 H new ATOM 282 N THR A 18 -5.396 -6.047 -1.254 1.00 0.00 N ATOM 283 CA THR A 18 -5.702 -6.160 -2.673 1.00 0.00 C ATOM 284 C THR A 18 -5.130 -7.489 -3.170 1.00 0.00 C ATOM 285 O THR A 18 -4.173 -8.001 -2.586 1.00 0.00 O ATOM 286 CB THR A 18 -5.130 -4.971 -3.481 1.00 0.00 C ATOM 287 OG1 THR A 18 -5.809 -4.895 -4.728 1.00 0.00 O ATOM 288 CG2 THR A 18 -3.624 -5.121 -3.725 1.00 0.00 C ATOM 0 H THR A 18 -4.564 -6.558 -0.959 1.00 0.00 H new ATOM 0 HA THR A 18 -6.782 -6.134 -2.817 1.00 0.00 H new ATOM 0 HB THR A 18 -5.282 -4.059 -2.904 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.455 -4.143 -5.248 1.00 0.00 H new ATOM 0 HG21 THR A 18 -3.261 -4.266 -4.295 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.103 -5.167 -2.769 1.00 0.00 H new ATOM 0 HG23 THR A 18 -3.436 -6.037 -4.285 1.00 0.00 H new ATOM 296 N LYS A 19 -5.708 -8.042 -4.222 1.00 0.00 N ATOM 297 CA LYS A 19 -5.203 -9.293 -4.792 1.00 0.00 C ATOM 298 C LYS A 19 -4.531 -8.960 -6.117 1.00 0.00 C ATOM 299 O LYS A 19 -5.081 -8.186 -6.901 1.00 0.00 O ATOM 300 CB LYS A 19 -6.332 -10.296 -5.076 1.00 0.00 C ATOM 301 CG LYS A 19 -7.522 -10.212 -4.110 1.00 0.00 C ATOM 302 CD LYS A 19 -7.368 -11.208 -2.954 1.00 0.00 C ATOM 303 CE LYS A 19 -7.087 -12.627 -3.469 1.00 0.00 C ATOM 304 NZ LYS A 19 -8.074 -13.584 -2.898 1.00 0.00 N ATOM 0 H LYS A 19 -6.521 -7.654 -4.700 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.517 -9.745 -4.076 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.694 -10.137 -6.092 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.921 -11.305 -5.038 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.601 -9.200 -3.713 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.447 -10.417 -4.649 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.555 -10.888 -2.303 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.276 -11.211 -2.352 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.140 -12.644 -4.558 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.076 -12.928 -3.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.875 -14.541 -3.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.003 -13.578 -1.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.034 -13.303 -3.181 1.00 0.00 H new ATOM 318 N ALA A 20 -3.370 -9.530 -6.384 1.00 0.00 N ATOM 319 CA ALA A 20 -2.686 -9.280 -7.651 1.00 0.00 C ATOM 320 C ALA A 20 -1.780 -10.454 -8.016 1.00 0.00 C ATOM 321 O ALA A 20 -1.401 -11.259 -7.166 1.00 0.00 O ATOM 322 CB ALA A 20 -1.859 -8.008 -7.553 1.00 0.00 C ATOM 0 H ALA A 20 -2.881 -10.163 -5.752 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.439 -9.164 -8.430 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -1.353 -7.829 -8.502 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.513 -7.166 -7.326 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.118 -8.116 -6.761 1.00 0.00 H new ATOM 328 N VAL A 21 -1.454 -10.540 -9.294 1.00 0.00 N ATOM 329 CA VAL A 21 -0.601 -11.627 -9.767 1.00 0.00 C ATOM 330 C VAL A 21 0.869 -11.399 -9.421 1.00 0.00 C ATOM 331 O VAL A 21 1.635 -12.355 -9.335 1.00 0.00 O ATOM 332 CB VAL A 21 -0.702 -11.821 -11.296 1.00 0.00 C ATOM 333 CG1 VAL A 21 -2.105 -12.316 -11.660 1.00 0.00 C ATOM 334 CG2 VAL A 21 -0.376 -10.535 -12.052 1.00 0.00 C ATOM 0 H VAL A 21 -1.758 -9.885 -10.015 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.965 -12.519 -9.257 1.00 0.00 H new ATOM 0 HB VAL A 21 0.035 -12.567 -11.594 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.174 -12.452 -12.739 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.296 -13.266 -11.161 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.844 -11.582 -11.339 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.458 -10.713 -13.124 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.077 -9.753 -11.759 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.640 -10.220 -11.813 1.00 0.00 H new ATOM 344 N ASP A 22 1.276 -10.156 -9.223 1.00 0.00 N ATOM 345 CA ASP A 22 2.660 -9.851 -8.863 1.00 0.00 C ATOM 346 C ASP A 22 2.712 -8.563 -8.045 1.00 0.00 C ATOM 347 O ASP A 22 1.717 -7.847 -7.917 1.00 0.00 O ATOM 348 CB ASP A 22 3.551 -9.781 -10.109 1.00 0.00 C ATOM 349 CG ASP A 22 3.081 -8.703 -11.090 1.00 0.00 C ATOM 350 OD1 ASP A 22 2.618 -7.668 -10.641 1.00 0.00 O ATOM 351 OD2 ASP A 22 3.209 -8.926 -12.284 1.00 0.00 O ATOM 0 H ASP A 22 0.671 -9.339 -9.304 1.00 0.00 H new ATOM 0 HA ASP A 22 3.053 -10.657 -8.243 1.00 0.00 H new ATOM 0 HB2 ASP A 22 4.578 -9.575 -9.809 1.00 0.00 H new ATOM 0 HB3 ASP A 22 3.553 -10.750 -10.608 1.00 0.00 H new ATOM 356 N ALA A 23 3.866 -8.312 -7.455 1.00 0.00 N ATOM 357 CA ALA A 23 4.028 -7.149 -6.587 1.00 0.00 C ATOM 358 C ALA A 23 3.926 -5.826 -7.338 1.00 0.00 C ATOM 359 O ALA A 23 3.417 -4.854 -6.780 1.00 0.00 O ATOM 360 CB ALA A 23 5.345 -7.236 -5.833 1.00 0.00 C ATOM 0 H ALA A 23 4.701 -8.889 -7.556 1.00 0.00 H new ATOM 0 HA ALA A 23 3.201 -7.166 -5.877 1.00 0.00 H new ATOM 0 HB1 ALA A 23 5.454 -6.363 -5.189 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.356 -8.140 -5.224 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.170 -7.267 -6.544 1.00 0.00 H new ATOM 366 N GLU A 24 4.417 -5.757 -8.562 1.00 0.00 N ATOM 367 CA GLU A 24 4.358 -4.491 -9.285 1.00 0.00 C ATOM 368 C GLU A 24 2.908 -4.119 -9.600 1.00 0.00 C ATOM 369 O GLU A 24 2.549 -2.943 -9.533 1.00 0.00 O ATOM 370 CB GLU A 24 5.298 -4.521 -10.509 1.00 0.00 C ATOM 371 CG GLU A 24 4.612 -4.765 -11.858 1.00 0.00 C ATOM 372 CD GLU A 24 5.584 -4.440 -13.004 1.00 0.00 C ATOM 373 OE1 GLU A 24 5.624 -3.294 -13.432 1.00 0.00 O ATOM 374 OE2 GLU A 24 6.266 -5.353 -13.445 1.00 0.00 O ATOM 0 H GLU A 24 4.848 -6.532 -9.066 1.00 0.00 H new ATOM 0 HA GLU A 24 4.732 -3.684 -8.654 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.833 -3.572 -10.559 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.044 -5.300 -10.354 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.287 -5.803 -11.928 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.719 -4.145 -11.940 1.00 0.00 H new ATOM 381 N THR A 25 2.066 -5.098 -9.876 1.00 0.00 N ATOM 382 CA THR A 25 0.657 -4.811 -10.140 1.00 0.00 C ATOM 383 C THR A 25 -0.020 -4.335 -8.858 1.00 0.00 C ATOM 384 O THR A 25 -0.835 -3.411 -8.887 1.00 0.00 O ATOM 385 CB THR A 25 -0.080 -6.051 -10.687 1.00 0.00 C ATOM 386 OG1 THR A 25 0.526 -6.429 -11.916 1.00 0.00 O ATOM 387 CG2 THR A 25 -1.562 -5.731 -10.915 1.00 0.00 C ATOM 0 H THR A 25 2.321 -6.084 -9.924 1.00 0.00 H new ATOM 0 HA THR A 25 0.609 -4.029 -10.897 1.00 0.00 H new ATOM 0 HB THR A 25 -0.012 -6.867 -9.967 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.354 -6.921 -11.735 1.00 0.00 H new ATOM 0 HG21 THR A 25 -2.070 -6.615 -11.301 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.019 -5.433 -9.971 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.652 -4.917 -11.635 1.00 0.00 H new ATOM 395 N ALA A 26 0.333 -4.944 -7.742 1.00 0.00 N ATOM 396 CA ALA A 26 -0.242 -4.538 -6.465 1.00 0.00 C ATOM 397 C ALA A 26 0.226 -3.125 -6.126 1.00 0.00 C ATOM 398 O ALA A 26 -0.561 -2.307 -5.649 1.00 0.00 O ATOM 399 CB ALA A 26 0.162 -5.508 -5.363 1.00 0.00 C ATOM 0 H ALA A 26 1.004 -5.710 -7.688 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.329 -4.549 -6.544 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.277 -5.188 -4.418 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.196 -6.508 -5.609 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.248 -5.523 -5.272 1.00 0.00 H new ATOM 405 N GLU A 27 1.492 -2.837 -6.383 1.00 0.00 N ATOM 406 CA GLU A 27 2.032 -1.505 -6.100 1.00 0.00 C ATOM 407 C GLU A 27 1.253 -0.433 -6.853 1.00 0.00 C ATOM 408 O GLU A 27 0.911 0.600 -6.275 1.00 0.00 O ATOM 409 CB GLU A 27 3.518 -1.430 -6.457 1.00 0.00 C ATOM 410 CG GLU A 27 4.056 -0.027 -6.149 1.00 0.00 C ATOM 411 CD GLU A 27 5.503 0.084 -6.627 1.00 0.00 C ATOM 412 OE1 GLU A 27 6.288 -0.750 -6.208 1.00 0.00 O ATOM 413 OE2 GLU A 27 5.797 0.986 -7.398 1.00 0.00 O ATOM 0 H GLU A 27 2.162 -3.494 -6.782 1.00 0.00 H new ATOM 0 HA GLU A 27 1.926 -1.323 -5.031 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.076 -2.176 -5.890 1.00 0.00 H new ATOM 0 HB3 GLU A 27 3.660 -1.660 -7.513 1.00 0.00 H new ATOM 0 HG2 GLU A 27 3.441 0.726 -6.642 1.00 0.00 H new ATOM 0 HG3 GLU A 27 4.000 0.168 -5.078 1.00 0.00 H new ATOM 420 N LYS A 28 0.980 -0.655 -8.126 1.00 0.00 N ATOM 421 CA LYS A 28 0.238 0.326 -8.915 1.00 0.00 C ATOM 422 C LYS A 28 -1.151 0.539 -8.321 1.00 0.00 C ATOM 423 O LYS A 28 -1.601 1.680 -8.219 1.00 0.00 O ATOM 424 CB LYS A 28 0.107 -0.124 -10.377 1.00 0.00 C ATOM 425 CG LYS A 28 1.378 0.184 -11.171 1.00 0.00 C ATOM 426 CD LYS A 28 1.329 -0.516 -12.536 1.00 0.00 C ATOM 427 CE LYS A 28 2.688 -0.386 -13.236 1.00 0.00 C ATOM 428 NZ LYS A 28 3.073 -1.690 -13.848 1.00 0.00 N ATOM 0 H LYS A 28 1.255 -1.494 -8.636 1.00 0.00 H new ATOM 0 HA LYS A 28 0.793 1.264 -8.889 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.096 -1.194 -10.413 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.743 0.378 -10.839 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.478 1.261 -11.309 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.254 -0.149 -10.614 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.076 -1.568 -12.406 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.548 -0.074 -13.154 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.638 0.385 -14.005 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.447 -0.073 -12.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.995 -1.991 -13.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.355 -2.407 -13.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.137 -1.583 -14.881 1.00 0.00 H new ATOM 442 N ALA A 29 -1.812 -0.528 -7.916 1.00 0.00 N ATOM 443 CA ALA A 29 -3.142 -0.403 -7.325 1.00 0.00 C ATOM 444 C ALA A 29 -3.079 0.383 -6.020 1.00 0.00 C ATOM 445 O ALA A 29 -3.930 1.237 -5.769 1.00 0.00 O ATOM 446 CB ALA A 29 -3.772 -1.768 -7.094 1.00 0.00 C ATOM 0 H ALA A 29 -1.460 -1.483 -7.981 1.00 0.00 H new ATOM 0 HA ALA A 29 -3.770 0.143 -8.029 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -4.761 -1.642 -6.653 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.862 -2.293 -8.045 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.145 -2.349 -6.418 1.00 0.00 H new ATOM 452 N PHE A 30 -2.095 0.089 -5.190 1.00 0.00 N ATOM 453 CA PHE A 30 -1.963 0.775 -3.907 1.00 0.00 C ATOM 454 C PHE A 30 -1.528 2.229 -4.091 1.00 0.00 C ATOM 455 O PHE A 30 -1.995 3.089 -3.344 1.00 0.00 O ATOM 456 CB PHE A 30 -0.960 0.048 -3.005 1.00 0.00 C ATOM 457 CG PHE A 30 -1.518 -1.223 -2.391 1.00 0.00 C ATOM 458 CD1 PHE A 30 -2.868 -1.343 -2.023 1.00 0.00 C ATOM 459 CD2 PHE A 30 -0.640 -2.291 -2.154 1.00 0.00 C ATOM 460 CE1 PHE A 30 -3.330 -2.521 -1.420 1.00 0.00 C ATOM 461 CE2 PHE A 30 -1.104 -3.471 -1.561 1.00 0.00 C ATOM 462 CZ PHE A 30 -2.450 -3.586 -1.193 1.00 0.00 C ATOM 0 H PHE A 30 -1.378 -0.613 -5.374 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.944 0.767 -3.433 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -0.071 -0.197 -3.586 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.645 0.721 -2.207 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.551 -0.527 -2.205 1.00 0.00 H new ATOM 0 HD2 PHE A 30 0.400 -2.202 -2.431 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -4.367 -2.607 -1.130 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -0.424 -4.292 -1.387 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.809 -4.495 -0.734 1.00 0.00 H new ATOM 472 N LYS A 31 -0.678 2.530 -5.060 1.00 0.00 N ATOM 473 CA LYS A 31 -0.278 3.919 -5.281 1.00 0.00 C ATOM 474 C LYS A 31 -1.491 4.722 -5.752 1.00 0.00 C ATOM 475 O LYS A 31 -1.657 5.873 -5.352 1.00 0.00 O ATOM 476 CB LYS A 31 0.858 4.008 -6.309 1.00 0.00 C ATOM 477 CG LYS A 31 2.148 3.360 -5.778 1.00 0.00 C ATOM 478 CD LYS A 31 3.138 4.434 -5.309 1.00 0.00 C ATOM 479 CE LYS A 31 4.365 3.795 -4.645 1.00 0.00 C ATOM 480 NZ LYS A 31 5.525 3.819 -5.582 1.00 0.00 N ATOM 0 H LYS A 31 -0.257 1.852 -5.695 1.00 0.00 H new ATOM 0 HA LYS A 31 0.092 4.335 -4.344 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.555 3.514 -7.232 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.048 5.053 -6.554 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.911 2.690 -4.951 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.605 2.753 -6.560 1.00 0.00 H new ATOM 0 HD2 LYS A 31 3.453 5.040 -6.159 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.646 5.105 -4.605 1.00 0.00 H new ATOM 0 HE2 LYS A 31 4.615 4.333 -3.731 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.140 2.768 -4.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 6.407 3.693 -5.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.428 3.049 -6.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 5.550 4.732 -6.080 1.00 0.00 H new ATOM 494 N GLN A 32 -2.364 4.124 -6.547 1.00 0.00 N ATOM 495 CA GLN A 32 -3.578 4.806 -6.997 1.00 0.00 C ATOM 496 C GLN A 32 -4.492 5.035 -5.797 1.00 0.00 C ATOM 497 O GLN A 32 -5.053 6.118 -5.634 1.00 0.00 O ATOM 498 CB GLN A 32 -4.287 3.995 -8.085 1.00 0.00 C ATOM 499 CG GLN A 32 -5.509 4.768 -8.587 1.00 0.00 C ATOM 500 CD GLN A 32 -5.044 6.003 -9.359 1.00 0.00 C ATOM 501 OE1 GLN A 32 -4.538 5.886 -10.459 1.00 0.00 O ATOM 502 NE2 GLN A 32 -5.190 7.186 -8.825 1.00 0.00 N ATOM 0 H GLN A 32 -2.260 3.171 -6.896 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.313 5.769 -7.434 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -3.603 3.800 -8.911 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -4.594 3.027 -7.689 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -6.118 4.131 -9.229 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -6.136 5.065 -7.746 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.615 7.280 -7.902 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.879 8.016 -9.331 1.00 0.00 H new ATOM 511 N TYR A 33 -4.626 4.023 -4.967 1.00 0.00 N ATOM 512 CA TYR A 33 -5.453 4.092 -3.767 1.00 0.00 C ATOM 513 C TYR A 33 -4.961 5.222 -2.865 1.00 0.00 C ATOM 514 O TYR A 33 -5.754 6.022 -2.365 1.00 0.00 O ATOM 515 CB TYR A 33 -5.434 2.734 -3.057 1.00 0.00 C ATOM 516 CG TYR A 33 -5.920 2.780 -1.628 1.00 0.00 C ATOM 517 CD1 TYR A 33 -7.278 2.591 -1.340 1.00 0.00 C ATOM 518 CD2 TYR A 33 -5.002 2.940 -0.582 1.00 0.00 C ATOM 519 CE1 TYR A 33 -7.715 2.558 -0.009 1.00 0.00 C ATOM 520 CE2 TYR A 33 -5.441 2.927 0.748 1.00 0.00 C ATOM 521 CZ TYR A 33 -6.797 2.738 1.034 1.00 0.00 C ATOM 522 OH TYR A 33 -7.214 2.679 2.347 1.00 0.00 O ATOM 0 H TYR A 33 -4.165 3.123 -5.100 1.00 0.00 H new ATOM 0 HA TYR A 33 -6.487 4.314 -4.032 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -6.053 2.034 -3.618 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -4.417 2.342 -3.071 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -7.989 2.471 -2.144 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -3.953 3.074 -0.802 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -8.759 2.394 0.213 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -4.733 3.063 1.552 1.00 0.00 H new ATOM 0 HH TYR A 33 -7.980 2.072 2.420 1.00 0.00 H new ATOM 532 N ALA A 34 -3.662 5.297 -2.647 1.00 0.00 N ATOM 533 CA ALA A 34 -3.091 6.337 -1.804 1.00 0.00 C ATOM 534 C ALA A 34 -3.364 7.716 -2.397 1.00 0.00 C ATOM 535 O ALA A 34 -3.772 8.625 -1.673 1.00 0.00 O ATOM 536 CB ALA A 34 -1.596 6.114 -1.621 1.00 0.00 C ATOM 0 H ALA A 34 -2.979 4.650 -3.041 1.00 0.00 H new ATOM 0 HA ALA A 34 -3.566 6.288 -0.824 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -1.186 6.901 -0.988 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -1.428 5.145 -1.151 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -1.103 6.136 -2.593 1.00 0.00 H new ATOM 542 N ASN A 35 -3.154 7.880 -3.695 1.00 0.00 N ATOM 543 CA ASN A 35 -3.401 9.179 -4.319 1.00 0.00 C ATOM 544 C ASN A 35 -4.869 9.567 -4.179 1.00 0.00 C ATOM 545 O ASN A 35 -5.171 10.720 -3.868 1.00 0.00 O ATOM 546 CB ASN A 35 -3.042 9.166 -5.811 1.00 0.00 C ATOM 547 CG ASN A 35 -1.538 9.149 -6.102 1.00 0.00 C ATOM 548 OD1 ASN A 35 -0.701 9.155 -5.218 1.00 0.00 O ATOM 549 ND2 ASN A 35 -1.170 9.126 -7.356 1.00 0.00 N ATOM 0 H ASN A 35 -2.821 7.152 -4.327 1.00 0.00 H new ATOM 0 HA ASN A 35 -2.769 9.904 -3.807 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -3.499 8.291 -6.274 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -3.481 10.044 -6.285 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -0.179 9.113 -7.596 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -1.874 9.121 -8.094 1.00 0.00 H new ATOM 556 N ASP A 36 -5.771 8.629 -4.415 1.00 0.00 N ATOM 557 CA ASP A 36 -7.205 8.897 -4.326 1.00 0.00 C ATOM 558 C ASP A 36 -7.594 9.331 -2.913 1.00 0.00 C ATOM 559 O ASP A 36 -8.560 10.078 -2.745 1.00 0.00 O ATOM 560 CB ASP A 36 -8.025 7.666 -4.744 1.00 0.00 C ATOM 561 CG ASP A 36 -7.943 7.373 -6.245 1.00 0.00 C ATOM 562 OD1 ASP A 36 -7.502 8.241 -6.980 1.00 0.00 O ATOM 563 OD2 ASP A 36 -8.338 6.283 -6.635 1.00 0.00 O ATOM 0 H ASP A 36 -5.539 7.669 -4.671 1.00 0.00 H new ATOM 0 HA ASP A 36 -7.430 9.712 -5.014 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -7.672 6.796 -4.190 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -9.068 7.820 -4.466 1.00 0.00 H new ATOM 568 N ASN A 37 -6.865 8.867 -1.919 1.00 0.00 N ATOM 569 CA ASN A 37 -7.161 9.189 -0.525 1.00 0.00 C ATOM 570 C ASN A 37 -6.261 10.287 0.031 1.00 0.00 C ATOM 571 O ASN A 37 -6.310 10.559 1.231 1.00 0.00 O ATOM 572 CB ASN A 37 -7.036 7.936 0.337 1.00 0.00 C ATOM 573 CG ASN A 37 -8.232 7.038 0.027 1.00 0.00 C ATOM 574 OD1 ASN A 37 -9.347 7.345 0.409 1.00 0.00 O ATOM 575 ND2 ASN A 37 -8.046 5.954 -0.679 1.00 0.00 N ATOM 0 H ASN A 37 -6.055 8.260 -2.045 1.00 0.00 H new ATOM 0 HA ASN A 37 -8.184 9.565 -0.496 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -6.102 7.416 0.123 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.019 8.199 1.395 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.838 5.357 -0.915 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.108 5.705 -0.994 1.00 0.00 H new ATOM 582 N GLY A 38 -5.498 10.949 -0.816 1.00 0.00 N ATOM 583 CA GLY A 38 -4.676 12.063 -0.386 1.00 0.00 C ATOM 584 C GLY A 38 -3.467 11.720 0.457 1.00 0.00 C ATOM 585 O GLY A 38 -2.955 12.593 1.159 1.00 0.00 O ATOM 0 H GLY A 38 -5.430 10.734 -1.811 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.334 12.598 -1.272 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -5.303 12.752 0.180 1.00 0.00 H new ATOM 589 N VAL A 39 -2.979 10.495 0.415 1.00 0.00 N ATOM 590 CA VAL A 39 -1.820 10.090 1.197 1.00 0.00 C ATOM 591 C VAL A 39 -0.556 10.297 0.360 1.00 0.00 C ATOM 592 O VAL A 39 -0.466 9.831 -0.776 1.00 0.00 O ATOM 593 CB VAL A 39 -1.939 8.613 1.642 1.00 0.00 C ATOM 594 CG1 VAL A 39 -0.644 8.145 2.309 1.00 0.00 C ATOM 595 CG2 VAL A 39 -3.099 8.464 2.634 1.00 0.00 C ATOM 0 H VAL A 39 -3.372 9.751 -0.161 1.00 0.00 H new ATOM 0 HA VAL A 39 -1.767 10.702 2.098 1.00 0.00 H new ATOM 0 HB VAL A 39 -2.124 8.001 0.759 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.748 7.104 2.615 1.00 0.00 H new ATOM 0 HG12 VAL A 39 0.182 8.235 1.603 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -0.442 8.762 3.185 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -3.180 7.423 2.945 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -2.914 9.090 3.507 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -4.029 8.773 2.156 1.00 0.00 H new ATOM 605 N ASP A 40 0.393 11.015 0.933 1.00 0.00 N ATOM 606 CA ASP A 40 1.671 11.321 0.291 1.00 0.00 C ATOM 607 C ASP A 40 2.780 10.970 1.278 1.00 0.00 C ATOM 608 O ASP A 40 3.141 11.785 2.129 1.00 0.00 O ATOM 609 CB ASP A 40 1.742 12.811 -0.075 1.00 0.00 C ATOM 610 CG ASP A 40 3.105 13.166 -0.682 1.00 0.00 C ATOM 611 OD1 ASP A 40 3.663 12.340 -1.390 1.00 0.00 O ATOM 612 OD2 ASP A 40 3.565 14.271 -0.433 1.00 0.00 O ATOM 0 H ASP A 40 0.302 11.410 1.869 1.00 0.00 H new ATOM 0 HA ASP A 40 1.780 10.745 -0.628 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.950 13.053 -0.784 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.568 13.416 0.815 1.00 0.00 H new ATOM 617 N GLY A 41 3.279 9.749 1.205 1.00 0.00 N ATOM 618 CA GLY A 41 4.305 9.316 2.141 1.00 0.00 C ATOM 619 C GLY A 41 5.441 8.563 1.479 1.00 0.00 C ATOM 620 O GLY A 41 5.585 8.579 0.256 1.00 0.00 O ATOM 0 H GLY A 41 2.997 9.048 0.519 1.00 0.00 H new ATOM 0 HA2 GLY A 41 4.708 10.188 2.657 1.00 0.00 H new ATOM 0 HA3 GLY A 41 3.850 8.679 2.900 1.00 0.00 H new ATOM 624 N VAL A 42 6.236 7.899 2.301 1.00 0.00 N ATOM 625 CA VAL A 42 7.351 7.101 1.805 1.00 0.00 C ATOM 626 C VAL A 42 6.925 5.640 1.923 1.00 0.00 C ATOM 627 O VAL A 42 6.141 5.297 2.815 1.00 0.00 O ATOM 628 CB VAL A 42 8.645 7.399 2.578 1.00 0.00 C ATOM 629 CG1 VAL A 42 9.042 8.841 2.231 1.00 0.00 C ATOM 630 CG2 VAL A 42 8.476 7.256 4.080 1.00 0.00 C ATOM 0 H VAL A 42 6.132 7.895 3.316 1.00 0.00 H new ATOM 0 HA VAL A 42 7.578 7.344 0.767 1.00 0.00 H new ATOM 0 HB VAL A 42 9.412 6.680 2.291 1.00 0.00 H new ATOM 0 HG11 VAL A 42 9.960 9.102 2.758 1.00 0.00 H new ATOM 0 HG12 VAL A 42 9.204 8.925 1.156 1.00 0.00 H new ATOM 0 HG13 VAL A 42 8.245 9.520 2.532 1.00 0.00 H new ATOM 0 HG21 VAL A 42 9.421 7.478 4.575 1.00 0.00 H new ATOM 0 HG22 VAL A 42 7.712 7.951 4.428 1.00 0.00 H new ATOM 0 HG23 VAL A 42 8.173 6.236 4.317 1.00 0.00 H new ATOM 640 N TRP A 43 7.362 4.813 1.009 1.00 0.00 N ATOM 641 CA TRP A 43 6.956 3.413 0.951 1.00 0.00 C ATOM 642 C TRP A 43 8.069 2.394 1.211 1.00 0.00 C ATOM 643 O TRP A 43 9.191 2.535 0.730 1.00 0.00 O ATOM 644 CB TRP A 43 6.486 3.111 -0.459 1.00 0.00 C ATOM 645 CG TRP A 43 5.274 3.914 -0.780 1.00 0.00 C ATOM 646 CD1 TRP A 43 5.197 5.250 -1.004 1.00 0.00 C ATOM 647 CD2 TRP A 43 3.938 3.390 -0.936 1.00 0.00 C ATOM 648 NE1 TRP A 43 3.882 5.576 -1.288 1.00 0.00 N ATOM 649 CE2 TRP A 43 3.070 4.461 -1.256 1.00 0.00 C ATOM 650 CE3 TRP A 43 3.413 2.094 -0.826 1.00 0.00 C ATOM 651 CZ2 TRP A 43 1.708 4.244 -1.464 1.00 0.00 C ATOM 652 CZ3 TRP A 43 2.048 1.875 -1.034 1.00 0.00 C ATOM 653 CH2 TRP A 43 1.200 2.945 -1.352 1.00 0.00 C ATOM 0 H TRP A 43 8.015 5.084 0.274 1.00 0.00 H new ATOM 0 HA TRP A 43 6.202 3.310 1.732 1.00 0.00 H new ATOM 0 HB2 TRP A 43 7.280 3.337 -1.171 1.00 0.00 H new ATOM 0 HB3 TRP A 43 6.263 2.048 -0.556 1.00 0.00 H new ATOM 0 HD1 TRP A 43 6.024 5.944 -0.967 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.555 6.520 -1.495 1.00 0.00 H new ATOM 0 HE3 TRP A 43 4.062 1.266 -0.581 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 1.054 5.068 -1.708 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.645 0.877 -0.949 1.00 0.00 H new ATOM 0 HH2 TRP A 43 0.147 2.765 -1.512 1.00 0.00 H new ATOM 664 N THR A 44 7.663 1.283 1.816 1.00 0.00 N ATOM 665 CA THR A 44 8.511 0.095 1.909 1.00 0.00 C ATOM 666 C THR A 44 7.668 -1.103 1.474 1.00 0.00 C ATOM 667 O THR A 44 6.435 -1.077 1.466 1.00 0.00 O ATOM 668 CB THR A 44 8.998 -0.228 3.344 1.00 0.00 C ATOM 669 OG1 THR A 44 7.879 -0.519 4.177 1.00 0.00 O ATOM 670 CG2 THR A 44 9.822 0.905 3.952 1.00 0.00 C ATOM 0 H THR A 44 6.747 1.178 2.252 1.00 0.00 H new ATOM 0 HA THR A 44 9.387 0.288 1.290 1.00 0.00 H new ATOM 0 HB THR A 44 9.651 -1.098 3.278 1.00 0.00 H new ATOM 0 HG1 THR A 44 8.190 -0.724 5.083 1.00 0.00 H new ATOM 0 HG21 THR A 44 10.138 0.626 4.957 1.00 0.00 H new ATOM 0 HG22 THR A 44 10.701 1.088 3.334 1.00 0.00 H new ATOM 0 HG23 THR A 44 9.217 1.810 4.000 1.00 0.00 H new ATOM 678 N TYR A 45 8.386 -2.145 1.123 1.00 0.00 N ATOM 679 CA TYR A 45 7.765 -3.402 0.729 1.00 0.00 C ATOM 680 C TYR A 45 8.602 -4.511 1.343 1.00 0.00 C ATOM 681 O TYR A 45 9.826 -4.521 1.193 1.00 0.00 O ATOM 682 CB TYR A 45 7.720 -3.549 -0.801 1.00 0.00 C ATOM 683 CG TYR A 45 7.204 -4.935 -1.143 1.00 0.00 C ATOM 684 CD1 TYR A 45 5.910 -5.319 -0.762 1.00 0.00 C ATOM 685 CD2 TYR A 45 8.029 -5.849 -1.814 1.00 0.00 C ATOM 686 CE1 TYR A 45 5.444 -6.610 -1.048 1.00 0.00 C ATOM 687 CE2 TYR A 45 7.562 -7.138 -2.105 1.00 0.00 C ATOM 688 CZ TYR A 45 6.271 -7.518 -1.721 1.00 0.00 C ATOM 689 OH TYR A 45 5.835 -8.803 -1.962 1.00 0.00 O ATOM 0 H TYR A 45 9.406 -2.153 1.100 1.00 0.00 H new ATOM 0 HA TYR A 45 6.733 -3.443 1.078 1.00 0.00 H new ATOM 0 HB2 TYR A 45 7.072 -2.787 -1.235 1.00 0.00 H new ATOM 0 HB3 TYR A 45 8.714 -3.401 -1.224 1.00 0.00 H new ATOM 0 HD1 TYR A 45 5.270 -4.618 -0.247 1.00 0.00 H new ATOM 0 HD2 TYR A 45 9.027 -5.559 -2.107 1.00 0.00 H new ATOM 0 HE1 TYR A 45 4.448 -6.904 -0.750 1.00 0.00 H new ATOM 0 HE2 TYR A 45 8.199 -7.838 -2.626 1.00 0.00 H new ATOM 0 HH TYR A 45 6.607 -9.386 -2.122 1.00 0.00 H new ATOM 699 N ASP A 46 7.943 -5.439 2.013 1.00 0.00 N ATOM 700 CA ASP A 46 8.612 -6.587 2.612 1.00 0.00 C ATOM 701 C ASP A 46 8.088 -7.831 1.911 1.00 0.00 C ATOM 702 O ASP A 46 6.915 -8.187 2.038 1.00 0.00 O ATOM 703 CB ASP A 46 8.314 -6.680 4.110 1.00 0.00 C ATOM 704 CG ASP A 46 9.131 -7.827 4.718 1.00 0.00 C ATOM 705 OD1 ASP A 46 9.302 -8.842 4.059 1.00 0.00 O ATOM 706 OD2 ASP A 46 9.584 -7.663 5.839 1.00 0.00 O ATOM 0 H ASP A 46 6.934 -5.422 2.159 1.00 0.00 H new ATOM 0 HA ASP A 46 9.691 -6.489 2.496 1.00 0.00 H new ATOM 0 HB2 ASP A 46 8.564 -5.740 4.601 1.00 0.00 H new ATOM 0 HB3 ASP A 46 7.250 -6.851 4.271 1.00 0.00 H new ATOM 711 N ASP A 47 8.950 -8.428 1.120 1.00 0.00 N ATOM 712 CA ASP A 47 8.560 -9.589 0.336 1.00 0.00 C ATOM 713 C ASP A 47 8.204 -10.787 1.219 1.00 0.00 C ATOM 714 O ASP A 47 7.468 -11.670 0.776 1.00 0.00 O ATOM 715 CB ASP A 47 9.671 -9.949 -0.655 1.00 0.00 C ATOM 716 CG ASP A 47 9.111 -10.806 -1.803 1.00 0.00 C ATOM 717 OD1 ASP A 47 8.113 -10.442 -2.415 1.00 0.00 O ATOM 718 OD2 ASP A 47 9.709 -11.838 -2.051 1.00 0.00 O ATOM 0 H ASP A 47 9.920 -8.136 0.999 1.00 0.00 H new ATOM 0 HA ASP A 47 7.659 -9.329 -0.220 1.00 0.00 H new ATOM 0 HB2 ASP A 47 10.117 -9.039 -1.057 1.00 0.00 H new ATOM 0 HB3 ASP A 47 10.463 -10.493 -0.141 1.00 0.00 H new ATOM 723 N ALA A 48 8.731 -10.889 2.432 1.00 0.00 N ATOM 724 CA ALA A 48 8.439 -12.036 3.291 1.00 0.00 C ATOM 725 C ALA A 48 6.992 -12.045 3.781 1.00 0.00 C ATOM 726 O ALA A 48 6.421 -13.116 3.994 1.00 0.00 O ATOM 727 CB ALA A 48 9.391 -12.063 4.478 1.00 0.00 C ATOM 0 H ALA A 48 9.359 -10.199 2.844 1.00 0.00 H new ATOM 0 HA ALA A 48 8.583 -12.932 2.687 1.00 0.00 H new ATOM 0 HB1 ALA A 48 9.162 -12.922 5.109 1.00 0.00 H new ATOM 0 HB2 ALA A 48 10.417 -12.140 4.119 1.00 0.00 H new ATOM 0 HB3 ALA A 48 9.276 -11.147 5.057 1.00 0.00 H new ATOM 733 N THR A 49 6.425 -10.875 4.001 1.00 0.00 N ATOM 734 CA THR A 49 5.054 -10.785 4.506 1.00 0.00 C ATOM 735 C THR A 49 4.108 -10.201 3.454 1.00 0.00 C ATOM 736 O THR A 49 2.926 -10.010 3.739 1.00 0.00 O ATOM 737 CB THR A 49 4.980 -9.918 5.780 1.00 0.00 C ATOM 738 OG1 THR A 49 5.446 -8.611 5.468 1.00 0.00 O ATOM 739 CG2 THR A 49 5.841 -10.516 6.899 1.00 0.00 C ATOM 0 H THR A 49 6.881 -9.977 3.842 1.00 0.00 H new ATOM 0 HA THR A 49 4.742 -11.802 4.744 1.00 0.00 H new ATOM 0 HB THR A 49 3.947 -9.882 6.127 1.00 0.00 H new ATOM 0 HG1 THR A 49 5.403 -8.048 6.269 1.00 0.00 H new ATOM 0 HG21 THR A 49 5.772 -9.887 7.787 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.484 -11.518 7.136 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.879 -10.568 6.571 1.00 0.00 H new ATOM 747 N LYS A 50 4.609 -9.920 2.267 1.00 0.00 N ATOM 748 CA LYS A 50 3.804 -9.351 1.186 1.00 0.00 C ATOM 749 C LYS A 50 3.029 -8.122 1.647 1.00 0.00 C ATOM 750 O LYS A 50 1.841 -7.961 1.362 1.00 0.00 O ATOM 751 CB LYS A 50 2.817 -10.381 0.622 1.00 0.00 C ATOM 752 CG LYS A 50 3.466 -11.754 0.444 1.00 0.00 C ATOM 753 CD LYS A 50 4.459 -11.708 -0.716 1.00 0.00 C ATOM 754 CE LYS A 50 5.204 -13.040 -0.789 1.00 0.00 C ATOM 755 NZ LYS A 50 6.225 -12.961 -1.868 1.00 0.00 N ATOM 0 H LYS A 50 5.585 -10.077 2.017 1.00 0.00 H new ATOM 0 HA LYS A 50 4.503 -9.056 0.403 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.961 -10.468 1.291 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.437 -10.032 -0.338 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.977 -12.047 1.361 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.701 -12.506 0.251 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.935 -11.519 -1.653 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.165 -10.890 -0.575 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.681 -13.258 0.166 1.00 0.00 H new ATOM 0 HE3 LYS A 50 4.505 -13.852 -0.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 6.928 -13.716 -1.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 5.763 -13.076 -2.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.699 -12.036 -1.831 1.00 0.00 H new ATOM 769 N THR A 51 3.723 -7.296 2.406 1.00 0.00 N ATOM 770 CA THR A 51 3.124 -6.101 2.993 1.00 0.00 C ATOM 771 C THR A 51 3.865 -4.839 2.568 1.00 0.00 C ATOM 772 O THR A 51 5.085 -4.733 2.705 1.00 0.00 O ATOM 773 CB THR A 51 3.140 -6.184 4.533 1.00 0.00 C ATOM 774 OG1 THR A 51 2.408 -7.331 4.940 1.00 0.00 O ATOM 775 CG2 THR A 51 2.520 -4.931 5.157 1.00 0.00 C ATOM 0 H THR A 51 4.708 -7.427 2.635 1.00 0.00 H new ATOM 0 HA THR A 51 2.096 -6.051 2.633 1.00 0.00 H new ATOM 0 HB THR A 51 4.174 -6.256 4.871 1.00 0.00 H new ATOM 0 HG1 THR A 51 2.790 -8.129 4.519 1.00 0.00 H new ATOM 0 HG21 THR A 51 2.544 -5.016 6.243 1.00 0.00 H new ATOM 0 HG22 THR A 51 3.087 -4.052 4.849 1.00 0.00 H new ATOM 0 HG23 THR A 51 1.487 -4.832 4.824 1.00 0.00 H new ATOM 783 N PHE A 52 3.071 -3.871 2.152 1.00 0.00 N ATOM 784 CA PHE A 52 3.553 -2.539 1.816 1.00 0.00 C ATOM 785 C PHE A 52 3.169 -1.644 2.987 1.00 0.00 C ATOM 786 O PHE A 52 2.120 -1.844 3.601 1.00 0.00 O ATOM 787 CB PHE A 52 2.818 -1.971 0.597 1.00 0.00 C ATOM 788 CG PHE A 52 3.157 -2.673 -0.691 1.00 0.00 C ATOM 789 CD1 PHE A 52 2.487 -3.850 -1.046 1.00 0.00 C ATOM 790 CD2 PHE A 52 4.099 -2.107 -1.558 1.00 0.00 C ATOM 791 CE1 PHE A 52 2.760 -4.463 -2.275 1.00 0.00 C ATOM 792 CE2 PHE A 52 4.383 -2.727 -2.779 1.00 0.00 C ATOM 793 CZ PHE A 52 3.713 -3.905 -3.138 1.00 0.00 C ATOM 0 H PHE A 52 2.064 -3.985 2.036 1.00 0.00 H new ATOM 0 HA PHE A 52 4.623 -2.583 1.610 1.00 0.00 H new ATOM 0 HB2 PHE A 52 1.743 -2.039 0.767 1.00 0.00 H new ATOM 0 HB3 PHE A 52 3.059 -0.912 0.499 1.00 0.00 H new ATOM 0 HD1 PHE A 52 1.762 -4.284 -0.374 1.00 0.00 H new ATOM 0 HD2 PHE A 52 4.606 -1.193 -1.285 1.00 0.00 H new ATOM 0 HE1 PHE A 52 2.237 -5.365 -2.558 1.00 0.00 H new ATOM 0 HE2 PHE A 52 5.118 -2.299 -3.445 1.00 0.00 H new ATOM 0 HZ PHE A 52 3.932 -4.383 -4.081 1.00 0.00 H new ATOM 803 N THR A 53 3.999 -0.664 3.278 1.00 0.00 N ATOM 804 CA THR A 53 3.712 0.280 4.355 1.00 0.00 C ATOM 805 C THR A 53 3.929 1.668 3.771 1.00 0.00 C ATOM 806 O THR A 53 4.927 1.908 3.092 1.00 0.00 O ATOM 807 CB THR A 53 4.659 0.064 5.555 1.00 0.00 C ATOM 808 OG1 THR A 53 4.589 -1.296 5.960 1.00 0.00 O ATOM 809 CG2 THR A 53 4.273 0.974 6.726 1.00 0.00 C ATOM 0 H THR A 53 4.878 -0.495 2.789 1.00 0.00 H new ATOM 0 HA THR A 53 2.695 0.145 4.722 1.00 0.00 H new ATOM 0 HB THR A 53 5.676 0.313 5.253 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.189 -1.442 6.721 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.955 0.803 7.559 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.336 2.016 6.413 1.00 0.00 H new ATOM 0 HG23 THR A 53 3.253 0.750 7.040 1.00 0.00 H new ATOM 817 N VAL A 54 3.031 2.580 4.099 1.00 0.00 N ATOM 818 CA VAL A 54 3.183 3.970 3.686 1.00 0.00 C ATOM 819 C VAL A 54 3.070 4.867 4.920 1.00 0.00 C ATOM 820 O VAL A 54 2.156 4.719 5.734 1.00 0.00 O ATOM 821 CB VAL A 54 2.128 4.388 2.641 1.00 0.00 C ATOM 822 CG1 VAL A 54 0.707 4.238 3.183 1.00 0.00 C ATOM 823 CG2 VAL A 54 2.384 5.846 2.245 1.00 0.00 C ATOM 0 H VAL A 54 2.192 2.388 4.647 1.00 0.00 H new ATOM 0 HA VAL A 54 4.161 4.079 3.218 1.00 0.00 H new ATOM 0 HB VAL A 54 2.216 3.735 1.773 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -0.008 4.542 2.418 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.529 3.197 3.453 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.585 4.868 4.064 1.00 0.00 H new ATOM 0 HG21 VAL A 54 1.646 6.157 1.506 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.305 6.482 3.127 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.384 5.937 1.820 1.00 0.00 H new ATOM 833 N THR A 55 4.041 5.746 5.047 1.00 0.00 N ATOM 834 CA THR A 55 4.031 6.657 6.192 1.00 0.00 C ATOM 835 C THR A 55 4.151 8.123 5.781 1.00 0.00 C ATOM 836 O THR A 55 4.950 8.476 4.907 1.00 0.00 O ATOM 837 CB THR A 55 5.220 6.397 7.149 1.00 0.00 C ATOM 838 OG1 THR A 55 5.086 7.302 8.245 1.00 0.00 O ATOM 839 CG2 THR A 55 6.589 6.579 6.506 1.00 0.00 C ATOM 0 H THR A 55 4.824 5.856 4.403 1.00 0.00 H new ATOM 0 HA THR A 55 3.074 6.467 6.678 1.00 0.00 H new ATOM 0 HB THR A 55 5.178 5.353 7.458 1.00 0.00 H new ATOM 0 HG1 THR A 55 5.824 7.164 8.875 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.367 6.378 7.243 1.00 0.00 H new ATOM 0 HG22 THR A 55 6.693 5.887 5.671 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.688 7.602 6.144 1.00 0.00 H new ATOM 847 N GLU A 56 3.308 8.947 6.369 1.00 0.00 N ATOM 848 CA GLU A 56 3.360 10.380 6.098 1.00 0.00 C ATOM 849 C GLU A 56 4.218 11.034 7.178 1.00 0.00 C ATOM 850 O GLU A 56 4.671 12.145 6.955 1.00 0.00 O ATOM 851 CB GLU A 56 1.961 10.996 6.136 1.00 0.00 C ATOM 852 CG GLU A 56 1.216 10.623 4.855 1.00 0.00 C ATOM 853 CD GLU A 56 -0.114 11.369 4.777 1.00 0.00 C ATOM 854 OE1 GLU A 56 -0.918 11.230 5.686 1.00 0.00 O ATOM 855 OE2 GLU A 56 -0.301 12.054 3.787 1.00 0.00 O ATOM 856 OXT GLU A 56 4.447 10.395 8.192 1.00 0.00 O ATOM 0 H GLU A 56 2.586 8.660 7.030 1.00 0.00 H new ATOM 0 HA GLU A 56 3.780 10.543 5.105 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.415 10.635 7.007 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.030 12.080 6.229 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.828 10.866 3.987 1.00 0.00 H new ATOM 0 HG3 GLU A 56 1.039 9.548 4.829 1.00 0.00 H new TER 863 GLU A 56 END