USER MOD reduce.3.24.130724 H: found=0, std=0, add=865, rem=0, adj=37 USER MOD reduce.3.24.130724 removed 856 hydrogens (0 hets) HEADER SH2 DOMAIN 18-NOV-97 1BFJ TITLE SOLUTION STRUCTURE OF THE C-TERMINAL SH2 DOMAIN OF THE TITLE 2 P85ALPHA REGULATORY SUBUNIT OF PHOSPHOINOSITIDE 3-KINASE, TITLE 3 NMR, MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: P85 ALPHA; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: C TERMINAL SH2 DOMAIN; COMPND 5 SYNONYM: PHOSPHATIDYLINOSITOL 3-KINASE REGULATORY ALPHA COMPND 6 SUBUNIT, PI3-KINASE P85-ALPHA SUBUNIT; COMPND 7 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; SOURCE 3 ORGANISM_COMMON: CATTLE; SOURCE 4 ORGANISM_TAXID: 9913; SOURCE 5 CELL_LINE: BL21; SOURCE 6 ORGAN: BRAIN; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 8 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3); SOURCE 0 EXPRESSION_SYSTEM_VECTOR: PET-23D; SOURCE 1 EXPRESSION_SYSTEM_PLASMID: BL21 KEYWDS SH2 DOMAIN, P85ALPHA, PI 3-KINASE, NMR, C TERMINAL SH2 KEYWDS 2 DOMAIN EXPDTA SOLUTION NMR AUTHOR G.SIEGAL,B.DAVIS,S.M.KRISTENSEN,A.SANKAR,J.LINACRE, AUTHOR 2 R.C.STEIN,G.PANAYOTOU,M.D.WATERFIELD,P.C.DRISCOLL REVDAT 2 24-FEB-09 1BFJ 1 VERSN REVDAT 1 25-FEB-98 1BFJ 0 JRNL AUTH G.SIEGAL,B.DAVIS,S.M.KRISTENSEN,A.SANKAR,J.LINACRE, JRNL AUTH 2 R.C.STEIN,G.PANAYOTOU,M.D.WATERFIELD,P.C.DRISCOLL JRNL TITL SOLUTION STRUCTURE OF THE C-TERMINAL SH2 DOMAIN OF JRNL TITL 2 THE P85 ALPHA REGULATORY SUBUNIT OF JRNL TITL 3 PHOSPHOINOSITIDE 3-KINASE. JRNL REF J.MOL.BIOL. V. 276 461 1998 JRNL REFN ISSN 0022-2836 JRNL PMID 9512716 JRNL DOI 10.1006/JMBI.1997.1562 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.84 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: 30 CONFORMERS WERE DETERMINED BY REMARK 3 RESTRAINED MOLECULAR DYNAMICS/SIMULATED ANNEALING METHOD USING REMARK 3 THE PROGRAM X-PLOR 3.84. THE STRUCTURES ARE BASED ON 1908 REMARK 3 INTERPROTON DISTANCE RESTRAINTS DERIVED FROM NOE MEASUREMENTS; REMARK 3 88 HYDROGEN-BONDING DISTANCE RESTRAINTS FOR 44 HYDROGEN-BONDS REMARK 3 IDENTIFIED ON THE BASIS OF THE NOE AND AMIDE PROTON EXCHANGE REMARK 3 DATA; 25 TORSION ANGLE RESTRAINTS DERIVED FROM COUPLING REMARK 3 CONSTANTS AND NOE DATA. THE RMS DISTRIBUTION ABOUT THE MEAN REMARK 3 COORDINATE POSITIONS IS 0.57 ANGSTROMS FOR ALL BACKBONE ATOMS REMARK 3 AND 1.12 ANGSTROMS FOR ALL ATOMS. THE AVERAGE STRUCTURE WAS REMARK 3 THEN CALCULATED BY BEST FIT SUPERPOSITION, COORDINATE REMARK 3 AVERAGING AND RESTRAINED ENERGY MINIMIZATION. REMARK 4 REMARK 4 1BFJ 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) : 290 REMARK 210 PH : 7.5 REMARK 210 IONIC STRENGTH : 50 MM REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : VARIOUS REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : UNITY PLUS REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XPLOR REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NO NOE VIOLATION > 0.3A, NO REMARK 210 DIHEDRAL VIOLATION > 3.0 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 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 RES C SSSEQI REMARK 465 MET A 0 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 SER A 15 44.74 -92.54 REMARK 500 SER A 39 -103.62 118.15 REMARK 500 ASP A 51 -10.96 -49.85 REMARK 500 TYR A 66 -17.23 64.25 REMARK 500 VAL A 91 -43.87 -23.93 REMARK 500 GLN A 92 175.27 -55.35 REMARK 500 ASN A 94 -12.53 119.67 REMARK 500 ASP A 95 11.40 58.42 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1BFI RELATED DB: PDB DBREF 1BFJ A 1 111 UNP P23727 P85A_BOVIN 614 724 SEQRES 1 A 112 MET GLU ASP LEU PRO HIS HIS ASP GLU LYS THR TRP ASN SEQRES 2 A 112 VAL GLY SER SER ASN ARG ASN LYS ALA GLU ASN LEU LEU SEQRES 3 A 112 ARG GLY LYS ARG ASP GLY THR PHE LEU VAL ARG GLU SER SEQRES 4 A 112 SER LYS GLN GLY CYS TYR ALA CYS SER VAL VAL VAL ASP SEQRES 5 A 112 GLY GLU VAL LYS HIS CYS VAL ILE ASN LYS THR ALA THR SEQRES 6 A 112 GLY TYR GLY PHE ALA GLU PRO TYR ASN LEU TYR SER SER SEQRES 7 A 112 LEU LYS GLU LEU VAL LEU HIS TYR GLN HIS THR SER LEU SEQRES 8 A 112 VAL GLN HIS ASN ASP SER LEU ASN VAL THR LEU ALA TYR SEQRES 9 A 112 PRO VAL TYR ALA GLN GLN ARG ARG HELIX 1 1 PRO A 4 HIS A 6 5 3 HELIX 2 2 GLU A 8 TRP A 11 1 4 HELIX 3 3 ARG A 18 LEU A 25 1 8 HELIX 4 4 LEU A 78 HIS A 87 1 10 SHEET 1 A 3 PHE A 33 GLU A 37 0 SHEET 2 A 3 TYR A 44 VAL A 49 -1 N SER A 47 O LEU A 34 SHEET 3 A 3 VAL A 54 ILE A 59 -1 N ILE A 59 O TYR A 44 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 89 SER OG : rot 141:sc= 0.38 USER MOD Set 1.2: A 98 ASN : amide:sc= 0.341 K(o=0.72,f=-1.9!) USER MOD Set 2.1: A 86 GLN : amide:sc= -5.42! C(o=-6.4!,f=-21!) USER MOD Set 2.2: A 87 HIS : no HD1:sc= -0.934 X(o=-6.4,f=-5.9) USER MOD Set 3.1: A 73 ASN :FLIP amide:sc= -2.58! C(o=-8!,f=-2.7!) USER MOD Set 3.2: A 75 TYR OH : rot 132:sc= 0.317 USER MOD Set 3.3: A 84 HIS : no HD1:sc= -0.746 K(o=-2.7,f=-4.5) USER MOD Set 3.4: A 88 THR OG1 : rot 81:sc= 0.33 USER MOD Set 4.1: A 47 SER OG : rot -136:sc= 1.16 USER MOD Set 4.2: A 56 HIS : no HD1:sc= 0.688 K(o=1.9,f=-8.3!) USER MOD Set 5.1: A 9 LYS NZ :NH3+ -171:sc= 0.535 (180deg=0) USER MOD Set 5.2: A 108 GLN :FLIP amide:sc= 0.339 F(o=-7.4!,f=0.87) USER MOD Single : A 1 GLU N :NH3+ -137:sc= -0.703! (180deg=-4.99!) USER MOD Single : A 5 HIS : no HD1:sc= -0.467 X(o=-0.47,f=-0.18) USER MOD Single : A 6 HIS :FLIP no HE2:sc= 0.0637 F(o=-0.73,f=0.064) USER MOD Single : A 10 THR OG1 : rot 42:sc= -5.57! USER MOD Single : A 12 ASN : amide:sc= -0.594 K(o=-0.59,f=-13!) USER MOD Single : A 15 SER OG : rot 73:sc= 0.456 USER MOD Single : A 16 SER OG : rot 179:sc= -1.13 USER MOD Single : A 17 ASN :FLIP amide:sc=-0.00848 F(o=-1.8!,f=-0.0085) USER MOD Single : A 19 ASN :FLIP amide:sc= -0.0547 F(o=-1.9!,f=-0.055) USER MOD Single : A 20 LYS NZ :NH3+ -140:sc= -0.101 (180deg=-0.789) USER MOD Single : A 23 ASN :FLIP amide:sc= -0.064 F(o=-1.9!,f=-0.064) USER MOD Single : A 28 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0502) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= -0.0133 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.572 K(o=-0.57,f=-2.3!) USER MOD Single : A 43 CYS SG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot 180:sc= -5.53! USER MOD Single : A 55 LYS NZ :NH3+ -115:sc= -15.1! (180deg=-21.1!) USER MOD Single : A 57 CYS SG : rot -170:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.014 K(o=-0.014,f=-1.3) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 SER OG : rot -157:sc= -2.5! USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 TYR OH : rot -134:sc= 1.93 USER MOD Single : A 92 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 93 HIS : no HD1:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 94 ASN :FLIP amide:sc= -4.15! C(o=-5.8!,f=-4.1!) USER MOD Single : A 96 SER OG : rot 69:sc= 0.175 USER MOD Single : A 100 THR OG1 : rot 180:sc= 0 USER MOD Single : A 103 TYR OH : rot 180:sc= 0 USER MOD Single : A 106 TYR OH : rot 30:sc= -0.194 USER MOD Single : A 109 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 96.681 -0.505 -18.353 1.00 2.71 N ATOM 2 CA GLU A 1 95.962 -1.786 -18.097 1.00 2.48 C ATOM 3 C GLU A 1 94.631 -1.499 -17.397 1.00 2.03 C ATOM 4 O GLU A 1 94.481 -0.512 -16.704 1.00 2.24 O ATOM 5 CB GLU A 1 96.821 -2.682 -17.203 1.00 3.01 C ATOM 6 CG GLU A 1 98.120 -3.038 -17.928 1.00 3.87 C ATOM 7 CD GLU A 1 99.081 -1.850 -17.856 1.00 4.67 C ATOM 8 OE1 GLU A 1 98.696 -0.835 -17.303 1.00 5.50 O ATOM 9 OE2 GLU A 1 100.186 -1.977 -18.357 1.00 4.76 O ATOM 0 H1 GLU A 1 97.085 -0.519 -19.311 1.00 2.71 H new ATOM 0 H2 GLU A 1 96.015 0.290 -18.270 1.00 2.71 H new ATOM 0 H3 GLU A 1 97.445 -0.391 -17.657 1.00 2.71 H new ATOM 0 HA GLU A 1 95.772 -2.288 -19.045 1.00 2.48 H new ATOM 0 HB2 GLU A 1 97.044 -2.171 -16.266 1.00 3.01 H new ATOM 0 HB3 GLU A 1 96.274 -3.590 -16.949 1.00 3.01 H new ATOM 0 HG2 GLU A 1 98.575 -3.917 -17.472 1.00 3.87 H new ATOM 0 HG3 GLU A 1 97.912 -3.290 -18.968 1.00 3.87 H new ATOM 15 N ASP A 2 93.663 -2.360 -17.571 1.00 1.73 N ATOM 16 CA ASP A 2 92.343 -2.142 -16.914 1.00 1.61 C ATOM 17 C ASP A 2 92.521 -2.207 -15.397 1.00 1.34 C ATOM 18 O ASP A 2 93.242 -3.038 -14.882 1.00 1.32 O ATOM 19 CB ASP A 2 91.359 -3.228 -17.366 1.00 1.88 C ATOM 20 CG ASP A 2 89.974 -2.945 -16.779 1.00 2.23 C ATOM 21 OD1 ASP A 2 89.876 -2.067 -15.936 1.00 2.61 O ATOM 22 OD2 ASP A 2 89.034 -3.610 -17.185 1.00 2.69 O ATOM 0 H ASP A 2 93.730 -3.204 -18.140 1.00 1.73 H new ATOM 0 HA ASP A 2 91.950 -1.165 -17.194 1.00 1.61 H new ATOM 0 HB2 ASP A 2 91.305 -3.253 -18.454 1.00 1.88 H new ATOM 0 HB3 ASP A 2 91.709 -4.208 -17.041 1.00 1.88 H new ATOM 27 N LEU A 3 91.875 -1.332 -14.677 1.00 1.20 N ATOM 28 CA LEU A 3 92.013 -1.340 -13.196 1.00 0.97 C ATOM 29 C LEU A 3 90.830 -2.093 -12.572 1.00 0.79 C ATOM 30 O LEU A 3 89.689 -1.736 -12.787 1.00 0.85 O ATOM 31 CB LEU A 3 92.020 0.102 -12.681 1.00 1.04 C ATOM 32 CG LEU A 3 93.261 0.826 -13.203 1.00 1.31 C ATOM 33 CD1 LEU A 3 93.220 2.295 -12.771 1.00 1.86 C ATOM 34 CD2 LEU A 3 94.508 0.157 -12.620 1.00 1.60 C ATOM 0 H LEU A 3 91.257 -0.612 -15.052 1.00 1.20 H new ATOM 0 HA LEU A 3 92.945 -1.835 -12.922 1.00 0.97 H new ATOM 0 HB2 LEU A 3 91.119 0.620 -13.009 1.00 1.04 H new ATOM 0 HB3 LEU A 3 92.013 0.110 -11.591 1.00 1.04 H new ATOM 0 HG LEU A 3 93.287 0.774 -14.291 1.00 1.31 H new ATOM 0 HD11 LEU A 3 94.106 2.809 -13.144 1.00 1.86 H new ATOM 0 HD12 LEU A 3 92.327 2.769 -13.178 1.00 1.86 H new ATOM 0 HD13 LEU A 3 93.198 2.354 -11.683 1.00 1.86 H new ATOM 0 HD21 LEU A 3 95.399 0.666 -12.987 1.00 1.60 H new ATOM 0 HD22 LEU A 3 94.478 0.216 -11.532 1.00 1.60 H new ATOM 0 HD23 LEU A 3 94.536 -0.889 -12.926 1.00 1.60 H new ATOM 46 N PRO A 4 91.086 -3.115 -11.788 1.00 0.66 N ATOM 47 CA PRO A 4 90.000 -3.890 -11.124 1.00 0.57 C ATOM 48 C PRO A 4 89.060 -2.972 -10.335 1.00 0.51 C ATOM 49 O PRO A 4 87.965 -3.349 -9.968 1.00 0.50 O ATOM 50 CB PRO A 4 90.736 -4.845 -10.179 1.00 0.59 C ATOM 51 CG PRO A 4 92.125 -4.952 -10.712 1.00 0.76 C ATOM 52 CD PRO A 4 92.420 -3.646 -11.449 1.00 0.71 C ATOM 0 HA PRO A 4 89.373 -4.412 -11.847 1.00 0.57 H new ATOM 0 HB2 PRO A 4 90.737 -4.462 -9.159 1.00 0.59 H new ATOM 0 HB3 PRO A 4 90.251 -5.821 -10.153 1.00 0.59 H new ATOM 0 HG2 PRO A 4 92.838 -5.108 -9.903 1.00 0.76 H new ATOM 0 HG3 PRO A 4 92.216 -5.804 -11.385 1.00 0.76 H new ATOM 0 HD2 PRO A 4 92.978 -2.951 -10.821 1.00 0.71 H new ATOM 0 HD3 PRO A 4 93.019 -3.819 -12.343 1.00 0.71 H new ATOM 60 N HIS A 5 89.492 -1.768 -10.065 1.00 0.56 N ATOM 61 CA HIS A 5 88.643 -0.816 -9.293 1.00 0.60 C ATOM 62 C HIS A 5 87.380 -0.484 -10.087 1.00 0.64 C ATOM 63 O HIS A 5 86.380 -0.087 -9.532 1.00 0.71 O ATOM 64 CB HIS A 5 89.429 0.471 -9.037 1.00 0.69 C ATOM 65 CG HIS A 5 90.624 0.161 -8.184 1.00 0.74 C ATOM 66 ND1 HIS A 5 90.508 -0.432 -6.939 1.00 0.76 N ATOM 67 CD2 HIS A 5 91.968 0.353 -8.385 1.00 1.20 C ATOM 68 CE1 HIS A 5 91.749 -0.576 -6.443 1.00 0.77 C ATOM 69 NE2 HIS A 5 92.677 -0.113 -7.283 1.00 1.14 N ATOM 0 H HIS A 5 90.401 -1.402 -10.348 1.00 0.56 H new ATOM 0 HA HIS A 5 88.363 -1.274 -8.344 1.00 0.60 H new ATOM 0 HB2 HIS A 5 89.747 0.911 -9.982 1.00 0.69 H new ATOM 0 HB3 HIS A 5 88.795 1.206 -8.541 1.00 0.69 H new ATOM 0 HD2 HIS A 5 92.408 0.798 -9.265 1.00 1.20 H new ATOM 0 HE1 HIS A 5 91.969 -1.014 -5.480 1.00 0.77 H new ATOM 0 HE2 HIS A 5 93.688 -0.103 -7.146 1.00 1.14 H new ATOM 77 N HIS A 6 87.419 -0.631 -11.379 1.00 0.68 N ATOM 78 CA HIS A 6 86.216 -0.313 -12.199 1.00 0.77 C ATOM 79 C HIS A 6 85.040 -1.207 -11.788 1.00 0.72 C ATOM 80 O HIS A 6 83.898 -0.796 -11.824 1.00 0.79 O ATOM 81 CB HIS A 6 86.535 -0.529 -13.679 1.00 0.86 C ATOM 82 CG HIS A 6 87.480 0.543 -14.142 1.00 0.91 C ATOM 83 ND1 HIS A 6 88.805 0.512 -14.497 1.00 1.51 N flip ATOM 84 CD2 HIS A 6 87.082 1.863 -14.278 1.00 1.18 C flip ATOM 85 CE1 HIS A 6 89.226 1.792 -14.845 1.00 1.73 C flip ATOM 86 NE2 HIS A 6 88.148 2.567 -14.696 1.00 1.47 N flip ATOM 0 H HIS A 6 88.230 -0.957 -11.905 1.00 0.68 H new ATOM 0 HA HIS A 6 85.940 0.728 -12.033 1.00 0.77 H new ATOM 0 HB2 HIS A 6 86.981 -1.512 -13.827 1.00 0.86 H new ATOM 0 HB3 HIS A 6 85.619 -0.502 -14.269 1.00 0.86 H new ATOM 0 HD1 HIS A 6 89.392 -0.322 -14.505 1.00 1.51 H new ATOM 0 HD2 HIS A 6 86.095 2.255 -14.084 1.00 1.18 H new ATOM 0 HE1 HIS A 6 90.212 2.094 -15.166 1.00 1.73 H new ATOM 94 N ASP A 7 85.307 -2.431 -11.415 1.00 0.66 N ATOM 95 CA ASP A 7 84.200 -3.353 -11.024 1.00 0.67 C ATOM 96 C ASP A 7 83.973 -3.319 -9.507 1.00 0.51 C ATOM 97 O ASP A 7 84.889 -3.465 -8.727 1.00 0.48 O ATOM 98 CB ASP A 7 84.569 -4.775 -11.442 1.00 0.80 C ATOM 99 CG ASP A 7 84.607 -4.869 -12.968 1.00 1.20 C ATOM 100 OD1 ASP A 7 83.964 -4.053 -13.609 1.00 1.68 O ATOM 101 OD2 ASP A 7 85.276 -5.756 -13.470 1.00 1.67 O ATOM 0 H ASP A 7 86.243 -2.832 -11.364 1.00 0.66 H new ATOM 0 HA ASP A 7 83.284 -3.034 -11.521 1.00 0.67 H new ATOM 0 HB2 ASP A 7 85.540 -5.046 -11.027 1.00 0.80 H new ATOM 0 HB3 ASP A 7 83.842 -5.482 -11.042 1.00 0.80 H new ATOM 106 N GLU A 8 82.746 -3.139 -9.090 1.00 0.53 N ATOM 107 CA GLU A 8 82.431 -3.103 -7.630 1.00 0.52 C ATOM 108 C GLU A 8 82.632 -4.486 -7.011 1.00 0.44 C ATOM 109 O GLU A 8 82.939 -4.616 -5.847 1.00 0.43 O ATOM 110 CB GLU A 8 80.977 -2.677 -7.442 1.00 0.70 C ATOM 111 CG GLU A 8 80.796 -1.250 -7.956 1.00 0.86 C ATOM 112 CD GLU A 8 79.310 -0.890 -7.949 1.00 1.30 C ATOM 113 OE1 GLU A 8 78.505 -1.784 -7.744 1.00 1.53 O ATOM 114 OE2 GLU A 8 79.002 0.273 -8.152 1.00 2.04 O ATOM 0 H GLU A 8 81.941 -3.014 -9.704 1.00 0.53 H new ATOM 0 HA GLU A 8 83.097 -2.393 -7.140 1.00 0.52 H new ATOM 0 HB2 GLU A 8 80.315 -3.356 -7.980 1.00 0.70 H new ATOM 0 HB3 GLU A 8 80.703 -2.733 -6.388 1.00 0.70 H new ATOM 0 HG2 GLU A 8 81.353 -0.553 -7.330 1.00 0.86 H new ATOM 0 HG3 GLU A 8 81.198 -1.162 -8.965 1.00 0.86 H new ATOM 121 N LYS A 9 82.447 -5.519 -7.774 1.00 0.48 N ATOM 122 CA LYS A 9 82.609 -6.890 -7.218 1.00 0.51 C ATOM 123 C LYS A 9 84.030 -7.074 -6.695 1.00 0.43 C ATOM 124 O LYS A 9 84.263 -7.761 -5.719 1.00 0.46 O ATOM 125 CB LYS A 9 82.363 -7.898 -8.337 1.00 0.67 C ATOM 126 CG LYS A 9 83.581 -7.894 -9.267 1.00 1.17 C ATOM 127 CD LYS A 9 83.199 -8.446 -10.642 1.00 1.51 C ATOM 128 CE LYS A 9 84.249 -8.014 -11.671 1.00 2.06 C ATOM 129 NZ LYS A 9 84.649 -9.189 -12.497 1.00 2.86 N ATOM 0 H LYS A 9 82.190 -5.477 -8.760 1.00 0.48 H new ATOM 0 HA LYS A 9 81.902 -7.040 -6.402 1.00 0.51 H new ATOM 0 HB2 LYS A 9 82.205 -8.894 -7.923 1.00 0.67 H new ATOM 0 HB3 LYS A 9 81.462 -7.637 -8.891 1.00 0.67 H new ATOM 0 HG2 LYS A 9 83.966 -6.879 -9.369 1.00 1.17 H new ATOM 0 HG3 LYS A 9 84.380 -8.497 -8.834 1.00 1.17 H new ATOM 0 HD2 LYS A 9 83.135 -9.534 -10.605 1.00 1.51 H new ATOM 0 HD3 LYS A 9 82.215 -8.079 -10.933 1.00 1.51 H new ATOM 0 HE2 LYS A 9 83.846 -7.228 -12.309 1.00 2.06 H new ATOM 0 HE3 LYS A 9 85.120 -7.598 -11.165 1.00 2.06 H new ATOM 0 HZ1 LYS A 9 85.466 -8.935 -13.089 1.00 2.86 H new ATOM 0 HZ2 LYS A 9 84.906 -9.980 -11.873 1.00 2.86 H new ATOM 0 HZ3 LYS A 9 83.855 -9.472 -13.106 1.00 2.86 H new ATOM 143 N THR A 10 84.980 -6.471 -7.339 1.00 0.38 N ATOM 144 CA THR A 10 86.388 -6.608 -6.896 1.00 0.35 C ATOM 145 C THR A 10 86.553 -6.057 -5.474 1.00 0.32 C ATOM 146 O THR A 10 87.304 -6.588 -4.679 1.00 0.37 O ATOM 147 CB THR A 10 87.285 -5.850 -7.879 1.00 0.37 C ATOM 148 OG1 THR A 10 86.701 -4.588 -8.162 1.00 0.44 O ATOM 149 CG2 THR A 10 87.418 -6.650 -9.178 1.00 0.53 C ATOM 0 H THR A 10 84.841 -5.883 -8.161 1.00 0.38 H new ATOM 0 HA THR A 10 86.673 -7.660 -6.881 1.00 0.35 H new ATOM 0 HB THR A 10 88.272 -5.711 -7.439 1.00 0.37 H new ATOM 0 HG1 THR A 10 86.354 -4.195 -7.334 1.00 0.44 H new ATOM 0 HG21 THR A 10 88.057 -6.108 -9.875 1.00 0.53 H new ATOM 0 HG22 THR A 10 87.860 -7.623 -8.963 1.00 0.53 H new ATOM 0 HG23 THR A 10 86.432 -6.789 -9.622 1.00 0.53 H new ATOM 157 N TRP A 11 85.863 -5.002 -5.141 1.00 0.27 N ATOM 158 CA TRP A 11 86.002 -4.437 -3.765 1.00 0.27 C ATOM 159 C TRP A 11 84.658 -4.480 -3.025 1.00 0.27 C ATOM 160 O TRP A 11 84.612 -4.629 -1.821 1.00 0.39 O ATOM 161 CB TRP A 11 86.487 -2.992 -3.859 1.00 0.27 C ATOM 162 CG TRP A 11 86.157 -2.461 -5.209 1.00 0.28 C ATOM 163 CD1 TRP A 11 86.732 -2.870 -6.358 1.00 0.33 C ATOM 164 CD2 TRP A 11 85.191 -1.441 -5.570 1.00 0.30 C ATOM 165 NE1 TRP A 11 86.171 -2.172 -7.412 1.00 0.37 N ATOM 166 CE2 TRP A 11 85.216 -1.270 -6.974 1.00 0.35 C ATOM 167 CE3 TRP A 11 84.302 -0.654 -4.821 1.00 0.32 C ATOM 168 CZ2 TRP A 11 84.381 -0.347 -7.609 1.00 0.40 C ATOM 169 CZ3 TRP A 11 83.465 0.274 -5.455 1.00 0.36 C ATOM 170 CH2 TRP A 11 83.505 0.428 -6.847 1.00 0.40 C ATOM 0 H TRP A 11 85.214 -4.509 -5.754 1.00 0.27 H new ATOM 0 HA TRP A 11 86.724 -5.036 -3.210 1.00 0.27 H new ATOM 0 HB2 TRP A 11 86.013 -2.384 -3.088 1.00 0.27 H new ATOM 0 HB3 TRP A 11 87.562 -2.943 -3.687 1.00 0.27 H new ATOM 0 HD1 TRP A 11 87.504 -3.620 -6.442 1.00 0.33 H new ATOM 0 HE1 TRP A 11 86.429 -2.305 -8.390 1.00 0.37 H new ATOM 0 HE3 TRP A 11 84.263 -0.765 -3.747 1.00 0.32 H new ATOM 0 HZ2 TRP A 11 84.413 -0.234 -8.683 1.00 0.40 H new ATOM 0 HZ3 TRP A 11 82.786 0.874 -4.868 1.00 0.36 H new ATOM 0 HH2 TRP A 11 82.859 1.146 -7.330 1.00 0.40 H new ATOM 181 N ASN A 12 83.568 -4.343 -3.730 1.00 0.28 N ATOM 182 CA ASN A 12 82.233 -4.367 -3.059 1.00 0.30 C ATOM 183 C ASN A 12 81.800 -5.813 -2.808 1.00 0.31 C ATOM 184 O ASN A 12 81.829 -6.641 -3.694 1.00 0.42 O ATOM 185 CB ASN A 12 81.207 -3.677 -3.959 1.00 0.39 C ATOM 186 CG ASN A 12 79.908 -3.479 -3.182 1.00 0.99 C ATOM 187 OD1 ASN A 12 79.554 -4.291 -2.351 1.00 1.72 O ATOM 188 ND2 ASN A 12 79.181 -2.422 -3.415 1.00 1.35 N ATOM 0 H ASN A 12 83.542 -4.215 -4.742 1.00 0.28 H new ATOM 0 HA ASN A 12 82.299 -3.845 -2.104 1.00 0.30 H new ATOM 0 HB2 ASN A 12 81.592 -2.715 -4.298 1.00 0.39 H new ATOM 0 HB3 ASN A 12 81.024 -4.279 -4.849 1.00 0.39 H new ATOM 0 HD21 ASN A 12 78.313 -2.276 -2.899 1.00 1.35 H new ATOM 0 HD22 ASN A 12 79.480 -1.741 -4.113 1.00 1.35 H new ATOM 195 N VAL A 13 81.396 -6.127 -1.605 1.00 0.36 N ATOM 196 CA VAL A 13 80.968 -7.524 -1.320 1.00 0.47 C ATOM 197 C VAL A 13 79.462 -7.551 -1.045 1.00 0.75 C ATOM 198 O VAL A 13 78.870 -8.600 -0.897 1.00 1.21 O ATOM 199 CB VAL A 13 81.731 -8.057 -0.103 1.00 0.61 C ATOM 200 CG1 VAL A 13 81.249 -9.470 0.235 1.00 1.42 C ATOM 201 CG2 VAL A 13 83.228 -8.098 -0.422 1.00 1.65 C ATOM 0 H VAL A 13 81.345 -5.482 -0.816 1.00 0.36 H new ATOM 0 HA VAL A 13 81.186 -8.155 -2.182 1.00 0.47 H new ATOM 0 HB VAL A 13 81.551 -7.401 0.749 1.00 0.61 H new ATOM 0 HG11 VAL A 13 81.795 -9.843 1.101 1.00 1.42 H new ATOM 0 HG12 VAL A 13 80.183 -9.446 0.461 1.00 1.42 H new ATOM 0 HG13 VAL A 13 81.425 -10.128 -0.616 1.00 1.42 H new ATOM 0 HG21 VAL A 13 83.774 -8.477 0.442 1.00 1.65 H new ATOM 0 HG22 VAL A 13 83.400 -8.753 -1.276 1.00 1.65 H new ATOM 0 HG23 VAL A 13 83.577 -7.093 -0.660 1.00 1.65 H new ATOM 211 N GLY A 14 78.833 -6.408 -0.985 1.00 0.62 N ATOM 212 CA GLY A 14 77.366 -6.388 -0.728 1.00 1.02 C ATOM 213 C GLY A 14 77.102 -6.034 0.736 1.00 0.63 C ATOM 214 O GLY A 14 77.914 -5.411 1.391 1.00 1.11 O ATOM 0 H GLY A 14 79.269 -5.493 -1.102 1.00 0.62 H new ATOM 0 HA2 GLY A 14 76.883 -5.661 -1.380 1.00 1.02 H new ATOM 0 HA3 GLY A 14 76.933 -7.361 -0.960 1.00 1.02 H new ATOM 218 N SER A 15 75.971 -6.428 1.253 1.00 1.08 N ATOM 219 CA SER A 15 75.651 -6.118 2.673 1.00 1.55 C ATOM 220 C SER A 15 76.103 -7.277 3.557 1.00 1.21 C ATOM 221 O SER A 15 75.391 -7.716 4.438 1.00 1.14 O ATOM 222 CB SER A 15 74.145 -5.917 2.828 1.00 2.41 C ATOM 223 OG SER A 15 73.488 -7.169 2.680 1.00 3.10 O ATOM 0 H SER A 15 75.254 -6.952 0.752 1.00 1.08 H new ATOM 0 HA SER A 15 76.169 -5.206 2.971 1.00 1.55 H new ATOM 0 HB2 SER A 15 73.922 -5.489 3.805 1.00 2.41 H new ATOM 0 HB3 SER A 15 73.781 -5.212 2.081 1.00 2.41 H new ATOM 0 HG SER A 15 73.652 -7.720 3.473 1.00 3.10 H new ATOM 229 N SER A 16 77.282 -7.781 3.328 1.00 1.45 N ATOM 230 CA SER A 16 77.778 -8.913 4.155 1.00 1.20 C ATOM 231 C SER A 16 77.874 -8.475 5.616 1.00 1.08 C ATOM 232 O SER A 16 78.087 -7.318 5.914 1.00 1.22 O ATOM 233 CB SER A 16 79.159 -9.338 3.662 1.00 1.15 C ATOM 234 OG SER A 16 79.695 -10.305 4.556 1.00 1.89 O ATOM 0 H SER A 16 77.923 -7.458 2.604 1.00 1.45 H new ATOM 0 HA SER A 16 77.087 -9.752 4.071 1.00 1.20 H new ATOM 0 HB2 SER A 16 79.088 -9.754 2.657 1.00 1.15 H new ATOM 0 HB3 SER A 16 79.820 -8.473 3.603 1.00 1.15 H new ATOM 0 HG SER A 16 80.574 -10.595 4.235 1.00 1.89 H new ATOM 240 N ASN A 17 77.713 -9.389 6.532 1.00 0.98 N ATOM 241 CA ASN A 17 77.795 -9.014 7.970 1.00 0.99 C ATOM 242 C ASN A 17 79.221 -8.569 8.293 1.00 0.89 C ATOM 243 O ASN A 17 80.174 -9.026 7.694 1.00 1.27 O ATOM 244 CB ASN A 17 77.415 -10.217 8.838 1.00 1.00 C ATOM 245 CG ASN A 17 75.951 -10.567 8.578 1.00 1.65 C ATOM 246 OD1 ASN A 17 75.164 -9.649 8.089 1.00 2.46 O flip ATOM 247 ND2 ASN A 17 75.521 -11.678 8.819 1.00 2.08 N flip ATOM 0 H ASN A 17 77.529 -10.375 6.348 1.00 0.98 H new ATOM 0 HA ASN A 17 77.105 -8.196 8.176 1.00 0.99 H new ATOM 0 HB2 ASN A 17 78.054 -11.068 8.604 1.00 1.00 H new ATOM 0 HB3 ASN A 17 77.566 -9.985 9.892 1.00 1.00 H new ATOM 0 HD21 ASN A 17 76.140 -12.393 9.201 1.00 2.08 H new ATOM 0 HD22 ASN A 17 74.541 -11.896 8.639 1.00 2.08 H new ATOM 254 N ARG A 18 79.367 -7.674 9.233 1.00 0.75 N ATOM 255 CA ARG A 18 80.726 -7.180 9.602 1.00 0.73 C ATOM 256 C ARG A 18 81.594 -8.347 10.084 1.00 0.68 C ATOM 257 O ARG A 18 82.774 -8.407 9.801 1.00 0.64 O ATOM 258 CB ARG A 18 80.608 -6.131 10.714 1.00 0.83 C ATOM 259 CG ARG A 18 80.049 -4.819 10.142 1.00 0.96 C ATOM 260 CD ARG A 18 80.035 -3.746 11.236 1.00 1.61 C ATOM 261 NE ARG A 18 79.611 -2.437 10.648 1.00 2.37 N ATOM 262 CZ ARG A 18 79.288 -1.444 11.432 1.00 3.11 C ATOM 263 NH1 ARG A 18 79.342 -1.593 12.724 1.00 3.31 N ATOM 264 NH2 ARG A 18 78.903 -0.300 10.920 1.00 4.13 N ATOM 0 H ARG A 18 78.600 -7.262 9.764 1.00 0.75 H new ATOM 0 HA ARG A 18 81.191 -6.728 8.726 1.00 0.73 H new ATOM 0 HB2 ARG A 18 79.955 -6.500 11.505 1.00 0.83 H new ATOM 0 HB3 ARG A 18 81.585 -5.954 11.164 1.00 0.83 H new ATOM 0 HG2 ARG A 18 80.659 -4.488 9.302 1.00 0.96 H new ATOM 0 HG3 ARG A 18 79.040 -4.977 9.761 1.00 0.96 H new ATOM 0 HD2 ARG A 18 79.353 -4.036 12.035 1.00 1.61 H new ATOM 0 HD3 ARG A 18 81.026 -3.653 11.681 1.00 1.61 H new ATOM 0 HE ARG A 18 79.574 -2.320 9.635 1.00 2.37 H new ATOM 0 HH11 ARG A 18 79.636 -2.485 13.123 1.00 3.31 H new ATOM 0 HH12 ARG A 18 79.090 -0.818 13.338 1.00 3.31 H new ATOM 0 HH21 ARG A 18 78.855 -0.185 9.908 1.00 4.13 H new ATOM 0 HH22 ARG A 18 78.651 0.475 11.534 1.00 4.13 H new ATOM 278 N ASN A 19 81.028 -9.277 10.802 1.00 0.76 N ATOM 279 CA ASN A 19 81.841 -10.429 11.284 1.00 0.76 C ATOM 280 C ASN A 19 82.417 -11.167 10.079 1.00 0.66 C ATOM 281 O ASN A 19 83.571 -11.553 10.058 1.00 0.63 O ATOM 282 CB ASN A 19 80.949 -11.388 12.072 1.00 0.89 C ATOM 283 CG ASN A 19 80.563 -10.744 13.398 1.00 1.74 C ATOM 284 OD1 ASN A 19 81.311 -9.796 13.880 1.00 2.47 O flip ATOM 285 ND2 ASN A 19 79.572 -11.109 14.002 1.00 2.50 N flip ATOM 0 H ASN A 19 80.045 -9.290 11.074 1.00 0.76 H new ATOM 0 HA ASN A 19 82.646 -10.067 11.924 1.00 0.76 H new ATOM 0 HB2 ASN A 19 80.054 -11.626 11.497 1.00 0.89 H new ATOM 0 HB3 ASN A 19 81.473 -12.327 12.250 1.00 0.89 H new ATOM 0 HD21 ASN A 19 78.988 -11.853 13.621 1.00 2.50 H new ATOM 0 HD22 ASN A 19 79.326 -10.671 14.890 1.00 2.50 H new ATOM 292 N LYS A 20 81.618 -11.357 9.068 1.00 0.67 N ATOM 293 CA LYS A 20 82.113 -12.060 7.859 1.00 0.66 C ATOM 294 C LYS A 20 83.217 -11.216 7.226 1.00 0.54 C ATOM 295 O LYS A 20 84.180 -11.729 6.690 1.00 0.53 O ATOM 296 CB LYS A 20 80.958 -12.252 6.872 1.00 0.78 C ATOM 297 CG LYS A 20 81.429 -13.116 5.706 1.00 0.86 C ATOM 298 CD LYS A 20 80.240 -13.470 4.810 1.00 1.25 C ATOM 299 CE LYS A 20 80.721 -14.408 3.709 1.00 1.73 C ATOM 300 NZ LYS A 20 81.776 -13.714 2.924 1.00 2.15 N ATOM 0 H LYS A 20 80.644 -11.055 9.029 1.00 0.67 H new ATOM 0 HA LYS A 20 82.510 -13.040 8.124 1.00 0.66 H new ATOM 0 HB2 LYS A 20 80.112 -12.725 7.372 1.00 0.78 H new ATOM 0 HB3 LYS A 20 80.612 -11.285 6.507 1.00 0.78 H new ATOM 0 HG2 LYS A 20 82.185 -12.584 5.129 1.00 0.86 H new ATOM 0 HG3 LYS A 20 81.897 -14.026 6.081 1.00 0.86 H new ATOM 0 HD2 LYS A 20 79.454 -13.946 5.396 1.00 1.25 H new ATOM 0 HD3 LYS A 20 79.811 -12.567 4.376 1.00 1.25 H new ATOM 0 HE2 LYS A 20 81.114 -15.328 4.141 1.00 1.73 H new ATOM 0 HE3 LYS A 20 79.890 -14.689 3.061 1.00 1.73 H new ATOM 0 HZ1 LYS A 20 81.653 -13.927 1.913 1.00 2.15 H new ATOM 0 HZ2 LYS A 20 81.701 -12.687 3.073 1.00 2.15 H new ATOM 0 HZ3 LYS A 20 82.713 -14.041 3.236 1.00 2.15 H new ATOM 314 N ALA A 21 83.085 -9.919 7.301 1.00 0.49 N ATOM 315 CA ALA A 21 84.122 -9.020 6.725 1.00 0.42 C ATOM 316 C ALA A 21 85.448 -9.272 7.442 1.00 0.38 C ATOM 317 O ALA A 21 86.509 -9.193 6.854 1.00 0.37 O ATOM 318 CB ALA A 21 83.704 -7.560 6.917 1.00 0.45 C ATOM 0 H ALA A 21 82.297 -9.442 7.740 1.00 0.49 H new ATOM 0 HA ALA A 21 84.233 -9.221 5.659 1.00 0.42 H new ATOM 0 HB1 ALA A 21 84.466 -6.905 6.494 1.00 0.45 H new ATOM 0 HB2 ALA A 21 82.754 -7.384 6.413 1.00 0.45 H new ATOM 0 HB3 ALA A 21 83.595 -7.350 7.981 1.00 0.45 H new ATOM 324 N GLU A 22 85.393 -9.587 8.710 1.00 0.41 N ATOM 325 CA GLU A 22 86.648 -9.858 9.463 1.00 0.42 C ATOM 326 C GLU A 22 87.358 -11.025 8.784 1.00 0.43 C ATOM 327 O GLU A 22 88.546 -10.991 8.554 1.00 0.46 O ATOM 328 CB GLU A 22 86.307 -10.231 10.908 1.00 0.50 C ATOM 329 CG GLU A 22 85.789 -8.997 11.653 1.00 1.06 C ATOM 330 CD GLU A 22 85.339 -9.402 13.059 1.00 1.38 C ATOM 331 OE1 GLU A 22 85.364 -10.587 13.351 1.00 1.53 O ATOM 332 OE2 GLU A 22 84.976 -8.521 13.820 1.00 2.18 O ATOM 0 H GLU A 22 84.534 -9.668 9.254 1.00 0.41 H new ATOM 0 HA GLU A 22 87.289 -8.976 9.471 1.00 0.42 H new ATOM 0 HB2 GLU A 22 85.554 -11.019 10.922 1.00 0.50 H new ATOM 0 HB3 GLU A 22 87.190 -10.626 11.410 1.00 0.50 H new ATOM 0 HG2 GLU A 22 86.571 -8.241 11.714 1.00 1.06 H new ATOM 0 HG3 GLU A 22 84.957 -8.552 11.107 1.00 1.06 H new ATOM 339 N ASN A 23 86.627 -12.047 8.430 1.00 0.47 N ATOM 340 CA ASN A 23 87.251 -13.198 7.729 1.00 0.53 C ATOM 341 C ASN A 23 87.855 -12.676 6.430 1.00 0.51 C ATOM 342 O ASN A 23 88.956 -13.026 6.053 1.00 0.57 O ATOM 343 CB ASN A 23 86.180 -14.242 7.409 1.00 0.60 C ATOM 344 CG ASN A 23 85.727 -14.913 8.705 1.00 1.12 C ATOM 345 OD1 ASN A 23 86.496 -14.850 9.757 1.00 1.84 O flip ATOM 346 ND2 ASN A 23 84.663 -15.496 8.763 1.00 1.81 N flip ATOM 0 H ASN A 23 85.624 -12.132 8.597 1.00 0.47 H new ATOM 0 HA ASN A 23 88.018 -13.658 8.353 1.00 0.53 H new ATOM 0 HB2 ASN A 23 85.331 -13.770 6.914 1.00 0.60 H new ATOM 0 HB3 ASN A 23 86.576 -14.987 6.719 1.00 0.60 H new ATOM 0 HD21 ASN A 23 84.063 -15.545 7.940 1.00 1.81 H new ATOM 0 HD22 ASN A 23 84.370 -15.937 9.635 1.00 1.81 H new ATOM 353 N LEU A 24 87.141 -11.813 5.757 1.00 0.46 N ATOM 354 CA LEU A 24 87.667 -11.233 4.493 1.00 0.48 C ATOM 355 C LEU A 24 88.852 -10.324 4.827 1.00 0.46 C ATOM 356 O LEU A 24 89.812 -10.242 4.087 1.00 0.54 O ATOM 357 CB LEU A 24 86.576 -10.411 3.798 1.00 0.45 C ATOM 358 CG LEU A 24 85.486 -11.337 3.249 1.00 0.51 C ATOM 359 CD1 LEU A 24 84.362 -10.493 2.645 1.00 0.77 C ATOM 360 CD2 LEU A 24 86.075 -12.242 2.164 1.00 0.86 C ATOM 0 H LEU A 24 86.215 -11.486 6.031 1.00 0.46 H new ATOM 0 HA LEU A 24 87.983 -12.035 3.826 1.00 0.48 H new ATOM 0 HB2 LEU A 24 86.141 -9.702 4.502 1.00 0.45 H new ATOM 0 HB3 LEU A 24 87.011 -9.828 2.986 1.00 0.45 H new ATOM 0 HG LEU A 24 85.093 -11.951 4.059 1.00 0.51 H new ATOM 0 HD11 LEU A 24 83.585 -11.149 2.253 1.00 0.77 H new ATOM 0 HD12 LEU A 24 83.938 -9.847 3.414 1.00 0.77 H new ATOM 0 HD13 LEU A 24 84.761 -9.881 1.837 1.00 0.77 H new ATOM 0 HD21 LEU A 24 85.297 -12.899 1.776 1.00 0.86 H new ATOM 0 HD22 LEU A 24 86.470 -11.629 1.354 1.00 0.86 H new ATOM 0 HD23 LEU A 24 86.879 -12.843 2.589 1.00 0.86 H new ATOM 372 N LEU A 25 88.794 -9.641 5.942 1.00 0.41 N ATOM 373 CA LEU A 25 89.926 -8.744 6.315 1.00 0.43 C ATOM 374 C LEU A 25 90.977 -9.558 7.067 1.00 0.49 C ATOM 375 O LEU A 25 92.084 -9.111 7.293 1.00 0.59 O ATOM 376 CB LEU A 25 89.421 -7.624 7.226 1.00 0.40 C ATOM 377 CG LEU A 25 88.496 -6.691 6.441 1.00 0.39 C ATOM 378 CD1 LEU A 25 87.496 -6.037 7.399 1.00 0.37 C ATOM 379 CD2 LEU A 25 89.337 -5.605 5.760 1.00 0.46 C ATOM 0 H LEU A 25 88.019 -9.666 6.604 1.00 0.41 H new ATOM 0 HA LEU A 25 90.358 -8.311 5.413 1.00 0.43 H new ATOM 0 HB2 LEU A 25 88.887 -8.048 8.077 1.00 0.40 H new ATOM 0 HB3 LEU A 25 90.264 -7.061 7.627 1.00 0.40 H new ATOM 0 HG LEU A 25 87.953 -7.262 5.687 1.00 0.39 H new ATOM 0 HD11 LEU A 25 86.837 -5.373 6.840 1.00 0.37 H new ATOM 0 HD12 LEU A 25 86.902 -6.809 7.888 1.00 0.37 H new ATOM 0 HD13 LEU A 25 88.036 -5.463 8.152 1.00 0.37 H new ATOM 0 HD21 LEU A 25 88.683 -4.937 5.199 1.00 0.46 H new ATOM 0 HD22 LEU A 25 89.876 -5.035 6.516 1.00 0.46 H new ATOM 0 HD23 LEU A 25 90.050 -6.070 5.080 1.00 0.46 H new ATOM 391 N ARG A 26 90.640 -10.759 7.440 1.00 0.49 N ATOM 392 CA ARG A 26 91.613 -11.621 8.162 1.00 0.56 C ATOM 393 C ARG A 26 92.344 -12.503 7.152 1.00 0.57 C ATOM 394 O ARG A 26 91.735 -13.232 6.392 1.00 1.00 O ATOM 395 CB ARG A 26 90.876 -12.486 9.191 1.00 0.63 C ATOM 396 CG ARG A 26 90.741 -11.712 10.505 1.00 1.63 C ATOM 397 CD ARG A 26 90.074 -12.598 11.557 1.00 2.03 C ATOM 398 NE ARG A 26 89.010 -11.819 12.262 1.00 2.75 N ATOM 399 CZ ARG A 26 89.246 -10.613 12.703 1.00 3.21 C ATOM 400 NH1 ARG A 26 90.446 -10.105 12.620 1.00 3.20 N ATOM 401 NH2 ARG A 26 88.285 -9.920 13.250 1.00 4.11 N ATOM 0 H ARG A 26 89.727 -11.183 7.275 1.00 0.49 H new ATOM 0 HA ARG A 26 92.338 -11.000 8.688 1.00 0.56 H new ATOM 0 HB2 ARG A 26 89.890 -12.758 8.814 1.00 0.63 H new ATOM 0 HB3 ARG A 26 91.421 -13.415 9.358 1.00 0.63 H new ATOM 0 HG2 ARG A 26 91.723 -11.393 10.853 1.00 1.63 H new ATOM 0 HG3 ARG A 26 90.150 -10.809 10.348 1.00 1.63 H new ATOM 0 HD2 ARG A 26 89.641 -13.480 11.084 1.00 2.03 H new ATOM 0 HD3 ARG A 26 90.816 -12.952 12.273 1.00 2.03 H new ATOM 0 HE ARG A 26 88.089 -12.235 12.400 1.00 2.75 H new ATOM 0 HH11 ARG A 26 91.204 -10.651 12.209 1.00 3.20 H new ATOM 0 HH12 ARG A 26 90.626 -9.162 12.966 1.00 3.20 H new ATOM 0 HH21 ARG A 26 87.351 -10.321 13.333 1.00 4.11 H new ATOM 0 HH22 ARG A 26 88.468 -8.978 13.595 1.00 4.11 H new ATOM 415 N GLY A 27 93.645 -12.431 7.128 1.00 1.09 N ATOM 416 CA GLY A 27 94.422 -13.251 6.158 1.00 1.19 C ATOM 417 C GLY A 27 94.751 -12.397 4.931 1.00 1.01 C ATOM 418 O GLY A 27 95.351 -12.861 3.981 1.00 1.10 O ATOM 0 H GLY A 27 94.205 -11.838 7.740 1.00 1.09 H new ATOM 0 HA2 GLY A 27 95.340 -13.613 6.622 1.00 1.19 H new ATOM 0 HA3 GLY A 27 93.847 -14.129 5.862 1.00 1.19 H new ATOM 422 N LYS A 28 94.365 -11.147 4.947 1.00 0.82 N ATOM 423 CA LYS A 28 94.659 -10.259 3.789 1.00 0.73 C ATOM 424 C LYS A 28 95.802 -9.310 4.152 1.00 0.62 C ATOM 425 O LYS A 28 95.815 -8.705 5.206 1.00 0.64 O ATOM 426 CB LYS A 28 93.421 -9.433 3.428 1.00 0.81 C ATOM 427 CG LYS A 28 92.323 -10.345 2.877 1.00 1.00 C ATOM 428 CD LYS A 28 92.811 -10.998 1.583 1.00 1.21 C ATOM 429 CE LYS A 28 91.619 -11.291 0.671 1.00 1.49 C ATOM 430 NZ LYS A 28 90.743 -12.315 1.309 1.00 1.84 N ATOM 0 H LYS A 28 93.858 -10.705 5.714 1.00 0.82 H new ATOM 0 HA LYS A 28 94.942 -10.876 2.936 1.00 0.73 H new ATOM 0 HB2 LYS A 28 93.057 -8.904 4.309 1.00 0.81 H new ATOM 0 HB3 LYS A 28 93.682 -8.677 2.688 1.00 0.81 H new ATOM 0 HG2 LYS A 28 92.068 -11.110 3.610 1.00 1.00 H new ATOM 0 HG3 LYS A 28 91.417 -9.769 2.688 1.00 1.00 H new ATOM 0 HD2 LYS A 28 93.516 -10.339 1.076 1.00 1.21 H new ATOM 0 HD3 LYS A 28 93.344 -11.922 1.809 1.00 1.21 H new ATOM 0 HE2 LYS A 28 91.054 -10.377 0.489 1.00 1.49 H new ATOM 0 HE3 LYS A 28 91.968 -11.649 -0.298 1.00 1.49 H new ATOM 0 HZ1 LYS A 28 90.041 -12.650 0.619 1.00 1.84 H new ATOM 0 HZ2 LYS A 28 91.323 -13.116 1.630 1.00 1.84 H new ATOM 0 HZ3 LYS A 28 90.253 -11.894 2.124 1.00 1.84 H new ATOM 444 N ARG A 29 96.759 -9.174 3.283 1.00 0.60 N ATOM 445 CA ARG A 29 97.903 -8.263 3.561 1.00 0.59 C ATOM 446 C ARG A 29 97.423 -6.811 3.514 1.00 0.47 C ATOM 447 O ARG A 29 96.380 -6.507 2.971 1.00 0.43 O ATOM 448 CB ARG A 29 98.996 -8.484 2.515 1.00 0.68 C ATOM 449 CG ARG A 29 99.566 -9.895 2.671 1.00 1.51 C ATOM 450 CD ARG A 29 100.750 -10.080 1.720 1.00 1.72 C ATOM 451 NE ARG A 29 101.336 -11.435 1.922 1.00 2.26 N ATOM 452 CZ ARG A 29 102.174 -11.926 1.047 1.00 2.83 C ATOM 453 NH1 ARG A 29 102.513 -11.225 0.000 1.00 3.12 N ATOM 454 NH2 ARG A 29 102.680 -13.116 1.225 1.00 3.56 N ATOM 0 H ARG A 29 96.800 -9.657 2.386 1.00 0.60 H new ATOM 0 HA ARG A 29 98.306 -8.474 4.551 1.00 0.59 H new ATOM 0 HB2 ARG A 29 98.588 -8.353 1.513 1.00 0.68 H new ATOM 0 HB3 ARG A 29 99.787 -7.744 2.637 1.00 0.68 H new ATOM 0 HG2 ARG A 29 99.885 -10.057 3.701 1.00 1.51 H new ATOM 0 HG3 ARG A 29 98.795 -10.635 2.456 1.00 1.51 H new ATOM 0 HD2 ARG A 29 100.423 -9.963 0.687 1.00 1.72 H new ATOM 0 HD3 ARG A 29 101.503 -9.314 1.905 1.00 1.72 H new ATOM 0 HE ARG A 29 101.083 -11.981 2.745 1.00 2.26 H new ATOM 0 HH11 ARG A 29 102.124 -10.292 -0.137 1.00 3.12 H new ATOM 0 HH12 ARG A 29 103.167 -11.610 -0.682 1.00 3.12 H new ATOM 0 HH21 ARG A 29 102.421 -13.662 2.047 1.00 3.56 H new ATOM 0 HH22 ARG A 29 103.334 -13.499 0.542 1.00 3.56 H new ATOM 468 N ASP A 30 98.176 -5.915 4.091 1.00 0.47 N ATOM 469 CA ASP A 30 97.774 -4.477 4.099 1.00 0.42 C ATOM 470 C ASP A 30 97.585 -3.969 2.666 1.00 0.39 C ATOM 471 O ASP A 30 98.341 -4.298 1.775 1.00 0.51 O ATOM 472 CB ASP A 30 98.863 -3.651 4.788 1.00 0.52 C ATOM 473 CG ASP A 30 98.413 -2.192 4.893 1.00 1.45 C ATOM 474 OD1 ASP A 30 97.395 -1.863 4.306 1.00 1.78 O ATOM 475 OD2 ASP A 30 99.098 -1.427 5.553 1.00 2.29 O ATOM 0 H ASP A 30 99.059 -6.117 4.561 1.00 0.47 H new ATOM 0 HA ASP A 30 96.832 -4.376 4.638 1.00 0.42 H new ATOM 0 HB2 ASP A 30 99.064 -4.052 5.781 1.00 0.52 H new ATOM 0 HB3 ASP A 30 99.794 -3.715 4.224 1.00 0.52 H new ATOM 480 N GLY A 31 96.578 -3.165 2.441 1.00 0.31 N ATOM 481 CA GLY A 31 96.337 -2.629 1.068 1.00 0.31 C ATOM 482 C GLY A 31 95.070 -3.259 0.485 1.00 0.29 C ATOM 483 O GLY A 31 94.404 -2.681 -0.349 1.00 0.36 O ATOM 0 H GLY A 31 95.912 -2.856 3.149 1.00 0.31 H new ATOM 0 HA2 GLY A 31 96.233 -1.545 1.103 1.00 0.31 H new ATOM 0 HA3 GLY A 31 97.191 -2.846 0.427 1.00 0.31 H new ATOM 487 N THR A 32 94.733 -4.437 0.923 1.00 0.26 N ATOM 488 CA THR A 32 93.510 -5.108 0.404 1.00 0.28 C ATOM 489 C THR A 32 92.290 -4.608 1.172 1.00 0.24 C ATOM 490 O THR A 32 92.235 -4.692 2.383 1.00 0.27 O ATOM 491 CB THR A 32 93.651 -6.610 0.612 1.00 0.35 C ATOM 492 OG1 THR A 32 94.817 -7.070 -0.056 1.00 0.42 O ATOM 493 CG2 THR A 32 92.423 -7.325 0.055 1.00 0.42 C ATOM 0 H THR A 32 95.254 -4.967 1.621 1.00 0.26 H new ATOM 0 HA THR A 32 93.387 -4.885 -0.656 1.00 0.28 H new ATOM 0 HB THR A 32 93.735 -6.823 1.678 1.00 0.35 H new ATOM 0 HG1 THR A 32 94.911 -8.036 0.078 1.00 0.42 H new ATOM 0 HG21 THR A 32 92.528 -8.399 0.206 1.00 0.42 H new ATOM 0 HG22 THR A 32 91.531 -6.971 0.572 1.00 0.42 H new ATOM 0 HG23 THR A 32 92.332 -7.115 -1.011 1.00 0.42 H new ATOM 501 N PHE A 33 91.305 -4.091 0.488 1.00 0.23 N ATOM 502 CA PHE A 33 90.105 -3.599 1.215 1.00 0.25 C ATOM 503 C PHE A 33 88.830 -3.992 0.473 1.00 0.26 C ATOM 504 O PHE A 33 88.864 -4.480 -0.639 1.00 0.30 O ATOM 505 CB PHE A 33 90.160 -2.076 1.348 1.00 0.32 C ATOM 506 CG PHE A 33 89.437 -1.426 0.197 1.00 0.24 C ATOM 507 CD1 PHE A 33 89.998 -1.407 -1.083 1.00 0.26 C ATOM 508 CD2 PHE A 33 88.198 -0.832 0.425 1.00 0.35 C ATOM 509 CE1 PHE A 33 89.307 -0.789 -2.132 1.00 0.25 C ATOM 510 CE2 PHE A 33 87.514 -0.218 -0.625 1.00 0.34 C ATOM 511 CZ PHE A 33 88.065 -0.196 -1.897 1.00 0.21 C ATOM 0 H PHE A 33 91.280 -3.990 -0.527 1.00 0.23 H new ATOM 0 HA PHE A 33 90.096 -4.053 2.206 1.00 0.25 H new ATOM 0 HB2 PHE A 33 89.707 -1.770 2.291 1.00 0.32 H new ATOM 0 HB3 PHE A 33 91.198 -1.743 1.370 1.00 0.32 H new ATOM 0 HD1 PHE A 33 90.959 -1.866 -1.262 1.00 0.26 H new ATOM 0 HD2 PHE A 33 87.766 -0.847 1.415 1.00 0.35 H new ATOM 0 HE1 PHE A 33 89.735 -0.771 -3.123 1.00 0.25 H new ATOM 0 HE2 PHE A 33 86.553 0.241 -0.446 1.00 0.34 H new ATOM 0 HZ PHE A 33 87.533 0.280 -2.707 1.00 0.21 H new ATOM 521 N LEU A 34 87.704 -3.768 1.093 1.00 0.30 N ATOM 522 CA LEU A 34 86.405 -4.109 0.444 1.00 0.35 C ATOM 523 C LEU A 34 85.376 -3.019 0.757 1.00 0.25 C ATOM 524 O LEU A 34 85.534 -2.254 1.688 1.00 0.27 O ATOM 525 CB LEU A 34 85.905 -5.460 0.967 1.00 0.52 C ATOM 526 CG LEU A 34 85.609 -5.363 2.467 1.00 0.67 C ATOM 527 CD1 LEU A 34 84.192 -5.872 2.742 1.00 1.18 C ATOM 528 CD2 LEU A 34 86.618 -6.218 3.240 1.00 0.93 C ATOM 0 H LEU A 34 87.627 -3.362 2.025 1.00 0.30 H new ATOM 0 HA LEU A 34 86.545 -4.174 -0.635 1.00 0.35 H new ATOM 0 HB2 LEU A 34 85.005 -5.757 0.429 1.00 0.52 H new ATOM 0 HB3 LEU A 34 86.655 -6.230 0.785 1.00 0.52 H new ATOM 0 HG LEU A 34 85.689 -4.324 2.788 1.00 0.67 H new ATOM 0 HD11 LEU A 34 83.981 -5.803 3.809 1.00 1.18 H new ATOM 0 HD12 LEU A 34 83.474 -5.265 2.190 1.00 1.18 H new ATOM 0 HD13 LEU A 34 84.110 -6.911 2.422 1.00 1.18 H new ATOM 0 HD21 LEU A 34 86.409 -6.151 4.308 1.00 0.93 H new ATOM 0 HD22 LEU A 34 86.536 -7.256 2.919 1.00 0.93 H new ATOM 0 HD23 LEU A 34 87.627 -5.856 3.044 1.00 0.93 H new ATOM 540 N VAL A 35 84.318 -2.942 -0.010 1.00 0.30 N ATOM 541 CA VAL A 35 83.280 -1.902 0.253 1.00 0.26 C ATOM 542 C VAL A 35 81.994 -2.578 0.723 1.00 0.27 C ATOM 543 O VAL A 35 81.510 -3.508 0.111 1.00 0.35 O ATOM 544 CB VAL A 35 83.000 -1.102 -1.027 1.00 0.29 C ATOM 545 CG1 VAL A 35 81.741 -0.254 -0.838 1.00 0.35 C ATOM 546 CG2 VAL A 35 84.176 -0.173 -1.315 1.00 0.34 C ATOM 0 H VAL A 35 84.129 -3.553 -0.805 1.00 0.30 H new ATOM 0 HA VAL A 35 83.642 -1.222 1.025 1.00 0.26 H new ATOM 0 HB VAL A 35 82.860 -1.795 -1.857 1.00 0.29 H new ATOM 0 HG11 VAL A 35 81.544 0.313 -1.748 1.00 0.35 H new ATOM 0 HG12 VAL A 35 80.893 -0.905 -0.625 1.00 0.35 H new ATOM 0 HG13 VAL A 35 81.888 0.435 -0.006 1.00 0.35 H new ATOM 0 HG21 VAL A 35 83.977 0.395 -2.224 1.00 0.34 H new ATOM 0 HG22 VAL A 35 84.310 0.514 -0.480 1.00 0.34 H new ATOM 0 HG23 VAL A 35 85.082 -0.764 -1.447 1.00 0.34 H new ATOM 556 N ARG A 36 81.439 -2.121 1.810 1.00 0.29 N ATOM 557 CA ARG A 36 80.189 -2.735 2.325 1.00 0.36 C ATOM 558 C ARG A 36 79.356 -1.662 3.012 1.00 0.37 C ATOM 559 O ARG A 36 79.660 -0.488 2.935 1.00 0.43 O ATOM 560 CB ARG A 36 80.526 -3.855 3.311 1.00 0.52 C ATOM 561 CG ARG A 36 81.340 -3.298 4.484 1.00 1.16 C ATOM 562 CD ARG A 36 81.036 -4.115 5.738 1.00 1.46 C ATOM 563 NE ARG A 36 79.648 -3.827 6.188 1.00 2.12 N ATOM 564 CZ ARG A 36 79.052 -4.640 7.013 1.00 2.59 C ATOM 565 NH1 ARG A 36 79.667 -5.714 7.420 1.00 2.69 N ATOM 566 NH2 ARG A 36 77.841 -4.383 7.420 1.00 3.51 N ATOM 0 H ARG A 36 81.801 -1.345 2.365 1.00 0.29 H new ATOM 0 HA ARG A 36 79.621 -3.161 1.498 1.00 0.36 H new ATOM 0 HB2 ARG A 36 79.608 -4.313 3.680 1.00 0.52 H new ATOM 0 HB3 ARG A 36 81.092 -4.637 2.805 1.00 0.52 H new ATOM 0 HG2 ARG A 36 82.405 -3.341 4.256 1.00 1.16 H new ATOM 0 HG3 ARG A 36 81.092 -2.250 4.649 1.00 1.16 H new ATOM 0 HD2 ARG A 36 81.149 -5.179 5.529 1.00 1.46 H new ATOM 0 HD3 ARG A 36 81.745 -3.868 6.528 1.00 1.46 H new ATOM 0 HE ARG A 36 79.164 -2.995 5.851 1.00 2.12 H new ATOM 0 HH11 ARG A 36 80.612 -5.916 7.093 1.00 2.69 H new ATOM 0 HH12 ARG A 36 79.204 -6.353 8.066 1.00 2.69 H new ATOM 0 HH21 ARG A 36 77.360 -3.545 7.093 1.00 3.51 H new ATOM 0 HH22 ARG A 36 77.374 -5.020 8.066 1.00 3.51 H new ATOM 580 N GLU A 37 78.304 -2.038 3.680 1.00 0.51 N ATOM 581 CA GLU A 37 77.474 -1.015 4.346 1.00 0.59 C ATOM 582 C GLU A 37 77.776 -1.034 5.838 1.00 0.75 C ATOM 583 O GLU A 37 78.511 -1.876 6.320 1.00 0.88 O ATOM 584 CB GLU A 37 75.995 -1.341 4.107 1.00 0.74 C ATOM 585 CG GLU A 37 75.831 -1.957 2.709 1.00 1.38 C ATOM 586 CD GLU A 37 74.389 -1.773 2.216 1.00 1.86 C ATOM 587 OE1 GLU A 37 73.577 -1.281 2.982 1.00 2.55 O ATOM 588 OE2 GLU A 37 74.124 -2.128 1.078 1.00 2.09 O ATOM 0 H GLU A 37 77.989 -3.002 3.790 1.00 0.51 H new ATOM 0 HA GLU A 37 77.694 -0.026 3.944 1.00 0.59 H new ATOM 0 HB2 GLU A 37 75.636 -2.035 4.867 1.00 0.74 H new ATOM 0 HB3 GLU A 37 75.393 -0.436 4.191 1.00 0.74 H new ATOM 0 HG2 GLU A 37 76.524 -1.486 2.012 1.00 1.38 H new ATOM 0 HG3 GLU A 37 76.081 -3.018 2.739 1.00 1.38 H new ATOM 595 N SER A 38 77.206 -0.139 6.584 1.00 0.87 N ATOM 596 CA SER A 38 77.459 -0.158 8.042 1.00 1.13 C ATOM 597 C SER A 38 76.612 -1.292 8.591 1.00 1.26 C ATOM 598 O SER A 38 76.541 -1.519 9.780 1.00 1.51 O ATOM 599 CB SER A 38 77.041 1.171 8.672 1.00 1.26 C ATOM 600 OG SER A 38 77.934 2.191 8.244 1.00 1.60 O ATOM 0 H SER A 38 76.583 0.597 6.252 1.00 0.87 H new ATOM 0 HA SER A 38 78.516 -0.300 8.265 1.00 1.13 H new ATOM 0 HB2 SER A 38 76.020 1.420 8.382 1.00 1.26 H new ATOM 0 HB3 SER A 38 77.054 1.092 9.759 1.00 1.26 H new ATOM 0 HG SER A 38 77.670 3.046 8.644 1.00 1.60 H new ATOM 606 N SER A 39 75.993 -2.011 7.676 1.00 1.16 N ATOM 607 CA SER A 39 75.137 -3.184 8.010 1.00 1.39 C ATOM 608 C SER A 39 73.692 -2.936 7.554 1.00 1.43 C ATOM 609 O SER A 39 73.379 -3.048 6.385 1.00 1.60 O ATOM 610 CB SER A 39 75.142 -3.472 9.510 1.00 1.67 C ATOM 611 OG SER A 39 74.380 -4.646 9.751 1.00 2.25 O ATOM 0 H SER A 39 76.054 -1.818 6.676 1.00 1.16 H new ATOM 0 HA SER A 39 75.549 -4.047 7.487 1.00 1.39 H new ATOM 0 HB2 SER A 39 76.164 -3.605 9.866 1.00 1.67 H new ATOM 0 HB3 SER A 39 74.721 -2.629 10.058 1.00 1.67 H new ATOM 0 HG SER A 39 74.377 -4.843 10.711 1.00 2.25 H new ATOM 617 N LYS A 40 72.802 -2.624 8.464 1.00 1.94 N ATOM 618 CA LYS A 40 71.378 -2.400 8.059 1.00 2.16 C ATOM 619 C LYS A 40 71.141 -0.915 7.737 1.00 2.31 C ATOM 620 O LYS A 40 70.080 -0.534 7.285 1.00 2.79 O ATOM 621 CB LYS A 40 70.443 -2.830 9.196 1.00 2.62 C ATOM 622 CG LYS A 40 70.587 -4.339 9.432 1.00 3.15 C ATOM 623 CD LYS A 40 69.771 -4.749 10.675 1.00 3.79 C ATOM 624 CE LYS A 40 68.348 -5.077 10.211 1.00 4.54 C ATOM 625 NZ LYS A 40 67.435 -5.362 11.373 1.00 5.28 N ATOM 0 H LYS A 40 72.996 -2.515 9.459 1.00 1.94 H new ATOM 0 HA LYS A 40 71.170 -2.994 7.169 1.00 2.16 H new ATOM 0 HB2 LYS A 40 70.686 -2.284 10.107 1.00 2.62 H new ATOM 0 HB3 LYS A 40 69.411 -2.587 8.944 1.00 2.62 H new ATOM 0 HG2 LYS A 40 70.238 -4.889 8.558 1.00 3.15 H new ATOM 0 HG3 LYS A 40 71.637 -4.597 9.572 1.00 3.15 H new ATOM 0 HD2 LYS A 40 70.223 -5.613 11.161 1.00 3.79 H new ATOM 0 HD3 LYS A 40 69.758 -3.942 11.407 1.00 3.79 H new ATOM 0 HE2 LYS A 40 67.952 -4.242 9.634 1.00 4.54 H new ATOM 0 HE3 LYS A 40 68.372 -5.941 9.547 1.00 4.54 H new ATOM 0 HZ1 LYS A 40 66.481 -5.580 11.020 1.00 5.28 H new ATOM 0 HZ2 LYS A 40 67.799 -6.175 11.910 1.00 5.28 H new ATOM 0 HZ3 LYS A 40 67.392 -4.529 11.994 1.00 5.28 H new ATOM 639 N GLN A 41 72.115 -0.079 7.968 1.00 2.53 N ATOM 640 CA GLN A 41 71.943 1.376 7.681 1.00 3.00 C ATOM 641 C GLN A 41 72.229 1.646 6.207 1.00 2.16 C ATOM 642 O GLN A 41 72.905 0.885 5.543 1.00 2.47 O ATOM 643 CB GLN A 41 72.917 2.179 8.537 1.00 4.06 C ATOM 644 CG GLN A 41 72.590 1.967 10.013 1.00 5.02 C ATOM 645 CD GLN A 41 71.157 2.426 10.292 1.00 6.02 C ATOM 646 OE1 GLN A 41 70.617 3.240 9.573 1.00 6.51 O ATOM 647 NE2 GLN A 41 70.510 1.925 11.311 1.00 6.64 N ATOM 0 H GLN A 41 73.026 -0.340 8.344 1.00 2.53 H new ATOM 0 HA GLN A 41 70.919 1.671 7.912 1.00 3.00 H new ATOM 0 HB2 GLN A 41 73.941 1.867 8.332 1.00 4.06 H new ATOM 0 HB3 GLN A 41 72.850 3.238 8.287 1.00 4.06 H new ATOM 0 HG2 GLN A 41 72.703 0.915 10.273 1.00 5.02 H new ATOM 0 HG3 GLN A 41 73.289 2.526 10.635 1.00 5.02 H new ATOM 0 HE21 GLN A 41 70.963 1.240 11.916 1.00 6.64 H new ATOM 0 HE22 GLN A 41 69.552 2.219 11.501 1.00 6.64 H new ATOM 656 N GLY A 42 71.710 2.723 5.690 1.00 1.83 N ATOM 657 CA GLY A 42 71.937 3.049 4.257 1.00 1.54 C ATOM 658 C GLY A 42 73.299 3.729 4.079 1.00 1.16 C ATOM 659 O GLY A 42 73.619 4.224 3.019 1.00 1.32 O ATOM 0 H GLY A 42 71.136 3.394 6.201 1.00 1.83 H new ATOM 0 HA2 GLY A 42 71.896 2.139 3.658 1.00 1.54 H new ATOM 0 HA3 GLY A 42 71.145 3.705 3.896 1.00 1.54 H new ATOM 663 N CYS A 43 74.105 3.758 5.106 1.00 1.11 N ATOM 664 CA CYS A 43 75.446 4.400 4.987 1.00 0.93 C ATOM 665 C CYS A 43 76.420 3.404 4.354 1.00 0.76 C ATOM 666 O CYS A 43 76.187 2.212 4.362 1.00 0.96 O ATOM 667 CB CYS A 43 75.957 4.788 6.377 1.00 1.32 C ATOM 668 SG CYS A 43 74.856 6.026 7.109 1.00 1.91 S ATOM 0 H CYS A 43 73.893 3.365 6.023 1.00 1.11 H new ATOM 0 HA CYS A 43 75.369 5.294 4.367 1.00 0.93 H new ATOM 0 HB2 CYS A 43 76.005 3.907 7.016 1.00 1.32 H new ATOM 0 HB3 CYS A 43 76.970 5.185 6.305 1.00 1.32 H new ATOM 0 HG CYS A 43 75.292 6.351 8.290 1.00 1.91 H new ATOM 674 N TYR A 44 77.514 3.870 3.814 1.00 0.56 N ATOM 675 CA TYR A 44 78.486 2.927 3.198 1.00 0.43 C ATOM 676 C TYR A 44 79.832 3.038 3.911 1.00 0.36 C ATOM 677 O TYR A 44 80.182 4.076 4.434 1.00 0.42 O ATOM 678 CB TYR A 44 78.661 3.249 1.713 1.00 0.52 C ATOM 679 CG TYR A 44 77.384 2.923 0.977 1.00 0.61 C ATOM 680 CD1 TYR A 44 77.172 1.628 0.486 1.00 0.69 C ATOM 681 CD2 TYR A 44 76.411 3.911 0.784 1.00 0.77 C ATOM 682 CE1 TYR A 44 75.988 1.322 -0.194 1.00 0.79 C ATOM 683 CE2 TYR A 44 75.228 3.603 0.101 1.00 0.86 C ATOM 684 CZ TYR A 44 75.017 2.310 -0.387 1.00 0.81 C ATOM 685 OH TYR A 44 73.851 2.010 -1.061 1.00 0.92 O ATOM 0 H TYR A 44 77.774 4.856 3.774 1.00 0.56 H new ATOM 0 HA TYR A 44 78.106 1.910 3.298 1.00 0.43 H new ATOM 0 HB2 TYR A 44 78.909 4.303 1.585 1.00 0.52 H new ATOM 0 HB3 TYR A 44 79.489 2.674 1.300 1.00 0.52 H new ATOM 0 HD1 TYR A 44 77.923 0.866 0.632 1.00 0.69 H new ATOM 0 HD2 TYR A 44 76.573 4.910 1.162 1.00 0.77 H new ATOM 0 HE1 TYR A 44 75.824 0.323 -0.570 1.00 0.79 H new ATOM 0 HE2 TYR A 44 74.478 4.365 -0.049 1.00 0.86 H new ATOM 0 HH TYR A 44 73.285 2.808 -1.106 1.00 0.92 H new ATOM 695 N ALA A 45 80.592 1.970 3.944 1.00 0.34 N ATOM 696 CA ALA A 45 81.913 2.022 4.631 1.00 0.31 C ATOM 697 C ALA A 45 82.917 1.122 3.902 1.00 0.34 C ATOM 698 O ALA A 45 82.608 0.010 3.519 1.00 0.43 O ATOM 699 CB ALA A 45 81.753 1.538 6.078 1.00 0.39 C ATOM 0 H ALA A 45 80.353 1.071 3.526 1.00 0.34 H new ATOM 0 HA ALA A 45 82.281 3.048 4.624 1.00 0.31 H new ATOM 0 HB1 ALA A 45 82.718 1.575 6.583 1.00 0.39 H new ATOM 0 HB2 ALA A 45 81.045 2.181 6.601 1.00 0.39 H new ATOM 0 HB3 ALA A 45 81.382 0.513 6.080 1.00 0.39 H new ATOM 705 N CYS A 46 84.126 1.590 3.726 1.00 0.31 N ATOM 706 CA CYS A 46 85.159 0.760 3.044 1.00 0.39 C ATOM 707 C CYS A 46 86.055 0.151 4.125 1.00 0.34 C ATOM 708 O CYS A 46 86.680 0.856 4.887 1.00 0.42 O ATOM 709 CB CYS A 46 85.999 1.638 2.101 1.00 0.46 C ATOM 710 SG CYS A 46 84.915 2.434 0.889 1.00 1.33 S ATOM 0 H CYS A 46 84.441 2.513 4.026 1.00 0.31 H new ATOM 0 HA CYS A 46 84.688 -0.024 2.452 1.00 0.39 H new ATOM 0 HB2 CYS A 46 86.538 2.393 2.674 1.00 0.46 H new ATOM 0 HB3 CYS A 46 86.747 1.030 1.592 1.00 0.46 H new ATOM 0 HG CYS A 46 85.625 3.178 0.094 1.00 1.33 H new ATOM 716 N SER A 47 86.113 -1.148 4.215 1.00 0.31 N ATOM 717 CA SER A 47 86.963 -1.772 5.269 1.00 0.34 C ATOM 718 C SER A 47 88.298 -2.190 4.661 1.00 0.28 C ATOM 719 O SER A 47 88.347 -2.832 3.632 1.00 0.28 O ATOM 720 CB SER A 47 86.257 -2.998 5.851 1.00 0.48 C ATOM 721 OG SER A 47 85.126 -2.579 6.607 1.00 1.36 O ATOM 0 H SER A 47 85.614 -1.801 3.611 1.00 0.31 H new ATOM 0 HA SER A 47 87.135 -1.049 6.067 1.00 0.34 H new ATOM 0 HB2 SER A 47 85.944 -3.666 5.049 1.00 0.48 H new ATOM 0 HB3 SER A 47 86.943 -3.560 6.484 1.00 0.48 H new ATOM 0 HG SER A 47 85.091 -3.080 7.449 1.00 1.36 H new ATOM 727 N VAL A 48 89.384 -1.825 5.287 1.00 0.30 N ATOM 728 CA VAL A 48 90.713 -2.194 4.731 1.00 0.31 C ATOM 729 C VAL A 48 91.577 -2.865 5.796 1.00 0.27 C ATOM 730 O VAL A 48 91.341 -2.746 6.982 1.00 0.31 O ATOM 731 CB VAL A 48 91.432 -0.936 4.244 1.00 0.40 C ATOM 732 CG1 VAL A 48 91.576 0.054 5.402 1.00 1.19 C ATOM 733 CG2 VAL A 48 92.820 -1.316 3.723 1.00 1.33 C ATOM 0 H VAL A 48 89.407 -1.290 6.155 1.00 0.30 H new ATOM 0 HA VAL A 48 90.556 -2.887 3.905 1.00 0.31 H new ATOM 0 HB VAL A 48 90.854 -0.474 3.444 1.00 0.40 H new ATOM 0 HG11 VAL A 48 92.089 0.950 5.053 1.00 1.19 H new ATOM 0 HG12 VAL A 48 90.588 0.323 5.775 1.00 1.19 H new ATOM 0 HG13 VAL A 48 92.154 -0.406 6.204 1.00 1.19 H new ATOM 0 HG21 VAL A 48 93.336 -0.421 3.375 1.00 1.33 H new ATOM 0 HG22 VAL A 48 93.396 -1.778 4.525 1.00 1.33 H new ATOM 0 HG23 VAL A 48 92.718 -2.020 2.897 1.00 1.33 H new ATOM 743 N VAL A 49 92.597 -3.547 5.363 1.00 0.30 N ATOM 744 CA VAL A 49 93.524 -4.215 6.318 1.00 0.30 C ATOM 745 C VAL A 49 94.797 -3.378 6.396 1.00 0.30 C ATOM 746 O VAL A 49 95.338 -2.978 5.387 1.00 0.33 O ATOM 747 CB VAL A 49 93.875 -5.617 5.819 1.00 0.30 C ATOM 748 CG1 VAL A 49 94.869 -6.271 6.783 1.00 0.36 C ATOM 749 CG2 VAL A 49 92.609 -6.471 5.737 1.00 0.44 C ATOM 0 H VAL A 49 92.832 -3.672 4.378 1.00 0.30 H new ATOM 0 HA VAL A 49 93.052 -4.301 7.297 1.00 0.30 H new ATOM 0 HB VAL A 49 94.323 -5.542 4.828 1.00 0.30 H new ATOM 0 HG11 VAL A 49 95.118 -7.270 6.426 1.00 0.36 H new ATOM 0 HG12 VAL A 49 95.775 -5.668 6.836 1.00 0.36 H new ATOM 0 HG13 VAL A 49 94.422 -6.341 7.775 1.00 0.36 H new ATOM 0 HG21 VAL A 49 92.866 -7.469 5.381 1.00 0.44 H new ATOM 0 HG22 VAL A 49 92.155 -6.544 6.725 1.00 0.44 H new ATOM 0 HG23 VAL A 49 91.903 -6.010 5.046 1.00 0.44 H new ATOM 759 N VAL A 50 95.284 -3.099 7.570 1.00 0.35 N ATOM 760 CA VAL A 50 96.520 -2.278 7.663 1.00 0.41 C ATOM 761 C VAL A 50 97.666 -3.137 8.187 1.00 0.57 C ATOM 762 O VAL A 50 97.473 -4.026 8.994 1.00 0.71 O ATOM 763 CB VAL A 50 96.281 -1.098 8.607 1.00 0.61 C ATOM 764 CG1 VAL A 50 97.607 -0.389 8.902 1.00 1.10 C ATOM 765 CG2 VAL A 50 95.322 -0.112 7.941 1.00 1.14 C ATOM 0 H VAL A 50 94.886 -3.400 8.460 1.00 0.35 H new ATOM 0 HA VAL A 50 96.780 -1.899 6.675 1.00 0.41 H new ATOM 0 HB VAL A 50 95.853 -1.463 9.541 1.00 0.61 H new ATOM 0 HG11 VAL A 50 97.429 0.450 9.575 1.00 1.10 H new ATOM 0 HG12 VAL A 50 98.298 -1.090 9.371 1.00 1.10 H new ATOM 0 HG13 VAL A 50 98.039 -0.022 7.971 1.00 1.10 H new ATOM 0 HG21 VAL A 50 95.147 0.732 8.608 1.00 1.14 H new ATOM 0 HG22 VAL A 50 95.758 0.247 7.009 1.00 1.14 H new ATOM 0 HG23 VAL A 50 94.376 -0.611 7.730 1.00 1.14 H new ATOM 775 N ASP A 51 98.859 -2.873 7.732 1.00 0.68 N ATOM 776 CA ASP A 51 100.037 -3.660 8.191 1.00 0.97 C ATOM 777 C ASP A 51 100.033 -3.717 9.707 1.00 0.71 C ATOM 778 O ASP A 51 100.780 -4.449 10.324 1.00 1.07 O ATOM 779 CB ASP A 51 101.321 -2.978 7.719 1.00 1.52 C ATOM 780 CG ASP A 51 102.531 -3.841 8.087 1.00 2.19 C ATOM 781 OD1 ASP A 51 102.802 -4.787 7.365 1.00 2.58 O ATOM 782 OD2 ASP A 51 103.169 -3.538 9.082 1.00 2.74 O ATOM 0 H ASP A 51 99.070 -2.139 7.056 1.00 0.68 H new ATOM 0 HA ASP A 51 99.987 -4.668 7.780 1.00 0.97 H new ATOM 0 HB2 ASP A 51 101.287 -2.824 6.640 1.00 1.52 H new ATOM 0 HB3 ASP A 51 101.411 -1.994 8.179 1.00 1.52 H new ATOM 787 N GLY A 52 99.200 -2.934 10.307 1.00 0.79 N ATOM 788 CA GLY A 52 99.137 -2.918 11.786 1.00 1.07 C ATOM 789 C GLY A 52 97.882 -3.643 12.263 1.00 0.81 C ATOM 790 O GLY A 52 97.950 -4.509 13.112 1.00 0.90 O ATOM 0 H GLY A 52 98.555 -2.299 9.837 1.00 0.79 H new ATOM 0 HA2 GLY A 52 100.024 -3.397 12.201 1.00 1.07 H new ATOM 0 HA3 GLY A 52 99.132 -1.889 12.147 1.00 1.07 H new ATOM 794 N GLU A 53 96.732 -3.304 11.738 1.00 0.60 N ATOM 795 CA GLU A 53 95.489 -3.991 12.198 1.00 0.51 C ATOM 796 C GLU A 53 94.367 -3.813 11.179 1.00 0.44 C ATOM 797 O GLU A 53 94.438 -2.985 10.294 1.00 0.44 O ATOM 798 CB GLU A 53 95.036 -3.396 13.535 1.00 0.64 C ATOM 799 CG GLU A 53 96.078 -3.690 14.613 1.00 1.36 C ATOM 800 CD GLU A 53 95.499 -3.350 15.986 1.00 2.03 C ATOM 801 OE1 GLU A 53 95.211 -2.186 16.214 1.00 2.90 O ATOM 802 OE2 GLU A 53 95.356 -4.257 16.787 1.00 2.29 O ATOM 0 H GLU A 53 96.601 -2.591 11.020 1.00 0.60 H new ATOM 0 HA GLU A 53 95.707 -5.053 12.311 1.00 0.51 H new ATOM 0 HB2 GLU A 53 94.896 -2.320 13.436 1.00 0.64 H new ATOM 0 HB3 GLU A 53 94.073 -3.817 13.823 1.00 0.64 H new ATOM 0 HG2 GLU A 53 96.367 -4.740 14.578 1.00 1.36 H new ATOM 0 HG3 GLU A 53 96.980 -3.105 14.432 1.00 1.36 H new ATOM 809 N VAL A 54 93.318 -4.575 11.318 1.00 0.45 N ATOM 810 CA VAL A 54 92.167 -4.447 10.385 1.00 0.39 C ATOM 811 C VAL A 54 91.278 -3.294 10.858 1.00 0.34 C ATOM 812 O VAL A 54 90.928 -3.209 12.019 1.00 0.39 O ATOM 813 CB VAL A 54 91.364 -5.747 10.383 1.00 0.46 C ATOM 814 CG1 VAL A 54 90.055 -5.527 9.631 1.00 1.21 C ATOM 815 CG2 VAL A 54 92.172 -6.846 9.689 1.00 1.32 C ATOM 0 H VAL A 54 93.209 -5.285 12.043 1.00 0.45 H new ATOM 0 HA VAL A 54 92.526 -4.249 9.375 1.00 0.39 H new ATOM 0 HB VAL A 54 91.152 -6.048 11.409 1.00 0.46 H new ATOM 0 HG11 VAL A 54 89.478 -6.452 9.627 1.00 1.21 H new ATOM 0 HG12 VAL A 54 89.480 -4.743 10.123 1.00 1.21 H new ATOM 0 HG13 VAL A 54 90.271 -5.229 8.605 1.00 1.21 H new ATOM 0 HG21 VAL A 54 91.599 -7.773 9.688 1.00 1.32 H new ATOM 0 HG22 VAL A 54 92.383 -6.549 8.662 1.00 1.32 H new ATOM 0 HG23 VAL A 54 93.110 -7.000 10.222 1.00 1.32 H new ATOM 825 N LYS A 55 90.923 -2.394 9.980 1.00 0.38 N ATOM 826 CA LYS A 55 90.074 -1.242 10.409 1.00 0.44 C ATOM 827 C LYS A 55 88.865 -1.086 9.483 1.00 0.33 C ATOM 828 O LYS A 55 88.880 -1.508 8.344 1.00 0.39 O ATOM 829 CB LYS A 55 90.901 0.042 10.350 1.00 0.68 C ATOM 830 CG LYS A 55 92.105 -0.072 11.285 1.00 0.86 C ATOM 831 CD LYS A 55 93.380 -0.195 10.454 1.00 0.69 C ATOM 832 CE LYS A 55 94.593 -0.203 11.388 1.00 1.18 C ATOM 833 NZ LYS A 55 95.702 0.585 10.778 1.00 2.09 N ATOM 0 H LYS A 55 91.181 -2.405 8.993 1.00 0.38 H new ATOM 0 HA LYS A 55 89.725 -1.429 11.425 1.00 0.44 H new ATOM 0 HB2 LYS A 55 91.238 0.221 9.329 1.00 0.68 H new ATOM 0 HB3 LYS A 55 90.286 0.895 10.637 1.00 0.68 H new ATOM 0 HG2 LYS A 55 92.162 0.804 11.932 1.00 0.86 H new ATOM 0 HG3 LYS A 55 91.995 -0.941 11.934 1.00 0.86 H new ATOM 0 HD2 LYS A 55 93.356 -1.110 9.863 1.00 0.69 H new ATOM 0 HD3 LYS A 55 93.452 0.636 9.752 1.00 0.69 H new ATOM 0 HE2 LYS A 55 94.322 0.221 12.355 1.00 1.18 H new ATOM 0 HE3 LYS A 55 94.918 -1.228 11.569 1.00 1.18 H new ATOM 0 HZ1 LYS A 55 96.501 -0.046 10.566 1.00 2.09 H new ATOM 0 HZ2 LYS A 55 95.369 1.029 9.899 1.00 2.09 H new ATOM 0 HZ3 LYS A 55 96.011 1.322 11.443 1.00 2.09 H new ATOM 847 N HIS A 56 87.822 -0.463 9.966 1.00 0.35 N ATOM 848 CA HIS A 56 86.615 -0.252 9.119 1.00 0.31 C ATOM 849 C HIS A 56 86.466 1.242 8.833 1.00 0.34 C ATOM 850 O HIS A 56 86.125 2.017 9.705 1.00 0.54 O ATOM 851 CB HIS A 56 85.371 -0.751 9.860 1.00 0.39 C ATOM 852 CG HIS A 56 85.517 -2.218 10.159 1.00 0.50 C ATOM 853 ND1 HIS A 56 85.732 -3.158 9.165 1.00 1.06 N ATOM 854 CD2 HIS A 56 85.486 -2.919 11.338 1.00 1.48 C ATOM 855 CE1 HIS A 56 85.824 -4.361 9.760 1.00 1.10 C ATOM 856 NE2 HIS A 56 85.681 -4.272 11.083 1.00 1.44 N ATOM 0 H HIS A 56 87.756 -0.091 10.913 1.00 0.35 H new ATOM 0 HA HIS A 56 86.722 -0.803 8.185 1.00 0.31 H new ATOM 0 HB2 HIS A 56 85.238 -0.192 10.786 1.00 0.39 H new ATOM 0 HB3 HIS A 56 84.481 -0.580 9.254 1.00 0.39 H new ATOM 0 HD2 HIS A 56 85.333 -2.486 12.315 1.00 1.48 H new ATOM 0 HE1 HIS A 56 85.993 -5.287 9.230 1.00 1.10 H new ATOM 0 HE2 HIS A 56 85.709 -5.033 11.762 1.00 1.44 H new ATOM 864 N CYS A 57 86.711 1.657 7.620 1.00 0.31 N ATOM 865 CA CYS A 57 86.570 3.103 7.294 1.00 0.34 C ATOM 866 C CYS A 57 85.141 3.358 6.824 1.00 0.29 C ATOM 867 O CYS A 57 84.593 2.615 6.033 1.00 0.33 O ATOM 868 CB CYS A 57 87.564 3.492 6.198 1.00 0.42 C ATOM 869 SG CYS A 57 89.252 3.281 6.814 1.00 1.46 S ATOM 0 H CYS A 57 87.001 1.061 6.845 1.00 0.31 H new ATOM 0 HA CYS A 57 86.781 3.706 8.177 1.00 0.34 H new ATOM 0 HB2 CYS A 57 87.408 2.874 5.314 1.00 0.42 H new ATOM 0 HB3 CYS A 57 87.402 4.527 5.896 1.00 0.42 H new ATOM 0 HG CYS A 57 90.091 3.804 5.970 1.00 1.46 H new ATOM 875 N VAL A 58 84.522 4.386 7.329 1.00 0.33 N ATOM 876 CA VAL A 58 83.114 4.675 6.943 1.00 0.33 C ATOM 877 C VAL A 58 83.052 5.658 5.771 1.00 0.36 C ATOM 878 O VAL A 58 83.789 6.623 5.707 1.00 0.48 O ATOM 879 CB VAL A 58 82.390 5.277 8.145 1.00 0.45 C ATOM 880 CG1 VAL A 58 82.733 6.764 8.254 1.00 0.97 C ATOM 881 CG2 VAL A 58 80.878 5.113 7.969 1.00 1.07 C ATOM 0 H VAL A 58 84.932 5.041 7.995 1.00 0.33 H new ATOM 0 HA VAL A 58 82.638 3.745 6.633 1.00 0.33 H new ATOM 0 HB VAL A 58 82.706 4.763 9.053 1.00 0.45 H new ATOM 0 HG11 VAL A 58 82.217 7.195 9.112 1.00 0.97 H new ATOM 0 HG12 VAL A 58 83.809 6.881 8.382 1.00 0.97 H new ATOM 0 HG13 VAL A 58 82.418 7.278 7.346 1.00 0.97 H new ATOM 0 HG21 VAL A 58 80.363 5.543 8.828 1.00 1.07 H new ATOM 0 HG22 VAL A 58 80.560 5.625 7.061 1.00 1.07 H new ATOM 0 HG23 VAL A 58 80.633 4.054 7.893 1.00 1.07 H new ATOM 891 N ILE A 59 82.147 5.426 4.858 1.00 0.31 N ATOM 892 CA ILE A 59 81.984 6.339 3.694 1.00 0.39 C ATOM 893 C ILE A 59 80.665 7.095 3.860 1.00 0.42 C ATOM 894 O ILE A 59 79.652 6.521 4.215 1.00 0.46 O ATOM 895 CB ILE A 59 81.935 5.524 2.402 1.00 0.50 C ATOM 896 CG1 ILE A 59 83.244 4.756 2.222 1.00 0.67 C ATOM 897 CG2 ILE A 59 81.725 6.456 1.208 1.00 0.71 C ATOM 898 CD1 ILE A 59 84.422 5.731 2.214 1.00 0.96 C ATOM 0 H ILE A 59 81.507 4.632 4.871 1.00 0.31 H new ATOM 0 HA ILE A 59 82.821 7.035 3.646 1.00 0.39 H new ATOM 0 HB ILE A 59 81.107 4.818 2.461 1.00 0.50 H new ATOM 0 HG12 ILE A 59 83.365 4.032 3.028 1.00 0.67 H new ATOM 0 HG13 ILE A 59 83.220 4.193 1.289 1.00 0.67 H new ATOM 0 HG21 ILE A 59 81.691 5.869 0.290 1.00 0.71 H new ATOM 0 HG22 ILE A 59 80.786 6.996 1.329 1.00 0.71 H new ATOM 0 HG23 ILE A 59 82.548 7.168 1.153 1.00 0.71 H new ATOM 0 HD11 ILE A 59 85.352 5.177 2.085 1.00 0.96 H new ATOM 0 HD12 ILE A 59 84.304 6.438 1.392 1.00 0.96 H new ATOM 0 HD13 ILE A 59 84.451 6.274 3.158 1.00 0.96 H new ATOM 910 N ASN A 60 80.664 8.374 3.612 1.00 0.58 N ATOM 911 CA ASN A 60 79.405 9.153 3.770 1.00 0.73 C ATOM 912 C ASN A 60 78.682 9.232 2.426 1.00 0.79 C ATOM 913 O ASN A 60 79.259 8.985 1.390 1.00 0.97 O ATOM 914 CB ASN A 60 79.744 10.564 4.252 1.00 0.99 C ATOM 915 CG ASN A 60 80.413 10.482 5.627 1.00 1.48 C ATOM 916 OD1 ASN A 60 80.201 9.538 6.362 1.00 2.34 O ATOM 917 ND2 ASN A 60 81.222 11.435 6.006 1.00 1.82 N ATOM 0 H ASN A 60 81.476 8.912 3.308 1.00 0.58 H new ATOM 0 HA ASN A 60 78.759 8.663 4.499 1.00 0.73 H new ATOM 0 HB2 ASN A 60 80.408 11.054 3.540 1.00 0.99 H new ATOM 0 HB3 ASN A 60 78.839 11.168 4.311 1.00 0.99 H new ATOM 0 HD21 ASN A 60 81.675 11.386 6.918 1.00 1.82 H new ATOM 0 HD22 ASN A 60 81.400 12.228 5.389 1.00 1.82 H new ATOM 924 N LYS A 61 77.423 9.571 2.427 1.00 0.88 N ATOM 925 CA LYS A 61 76.691 9.659 1.133 1.00 1.02 C ATOM 926 C LYS A 61 75.915 10.977 1.065 1.00 1.11 C ATOM 927 O LYS A 61 74.707 10.994 0.930 1.00 1.35 O ATOM 928 CB LYS A 61 75.715 8.490 1.018 1.00 1.13 C ATOM 929 CG LYS A 61 75.111 8.471 -0.384 1.00 1.71 C ATOM 930 CD LYS A 61 73.921 7.518 -0.400 1.00 1.83 C ATOM 931 CE LYS A 61 73.291 7.500 -1.790 1.00 2.40 C ATOM 932 NZ LYS A 61 72.082 6.631 -1.763 1.00 2.71 N ATOM 0 H LYS A 61 76.874 9.789 3.259 1.00 0.88 H new ATOM 0 HA LYS A 61 77.408 9.619 0.313 1.00 1.02 H new ATOM 0 HB2 LYS A 61 76.230 7.550 1.217 1.00 1.13 H new ATOM 0 HB3 LYS A 61 74.927 8.585 1.765 1.00 1.13 H new ATOM 0 HG2 LYS A 61 74.794 9.474 -0.671 1.00 1.71 H new ATOM 0 HG3 LYS A 61 75.858 8.153 -1.111 1.00 1.71 H new ATOM 0 HD2 LYS A 61 74.244 6.514 -0.124 1.00 1.83 H new ATOM 0 HD3 LYS A 61 73.184 7.830 0.339 1.00 1.83 H new ATOM 0 HE2 LYS A 61 73.021 8.511 -2.094 1.00 2.40 H new ATOM 0 HE3 LYS A 61 74.006 7.127 -2.523 1.00 2.40 H new ATOM 0 HZ1 LYS A 61 71.646 6.613 -2.707 1.00 2.71 H new ATOM 0 HZ2 LYS A 61 72.355 5.665 -1.489 1.00 2.71 H new ATOM 0 HZ3 LYS A 61 71.400 7.007 -1.074 1.00 2.71 H new ATOM 946 N THR A 62 76.604 12.081 1.147 1.00 1.30 N ATOM 947 CA THR A 62 75.916 13.402 1.078 1.00 1.45 C ATOM 948 C THR A 62 76.641 14.308 0.078 1.00 1.72 C ATOM 949 O THR A 62 77.812 14.135 -0.194 1.00 1.91 O ATOM 950 CB THR A 62 75.930 14.064 2.454 1.00 1.60 C ATOM 951 OG1 THR A 62 75.251 13.235 3.386 1.00 2.10 O ATOM 952 CG2 THR A 62 75.234 15.422 2.367 1.00 2.25 C ATOM 0 H THR A 62 77.617 12.126 1.259 1.00 1.30 H new ATOM 0 HA THR A 62 74.886 13.250 0.756 1.00 1.45 H new ATOM 0 HB THR A 62 76.959 14.205 2.784 1.00 1.60 H new ATOM 0 HG1 THR A 62 75.261 13.659 4.269 1.00 2.10 H new ATOM 0 HG21 THR A 62 75.242 15.898 3.347 1.00 2.25 H new ATOM 0 HG22 THR A 62 75.759 16.055 1.652 1.00 2.25 H new ATOM 0 HG23 THR A 62 74.204 15.283 2.039 1.00 2.25 H new ATOM 960 N ALA A 63 75.956 15.277 -0.466 1.00 2.06 N ATOM 961 CA ALA A 63 76.608 16.197 -1.442 1.00 2.47 C ATOM 962 C ALA A 63 78.000 16.582 -0.930 1.00 2.56 C ATOM 963 O ALA A 63 78.958 16.629 -1.677 1.00 2.96 O ATOM 964 CB ALA A 63 75.756 17.459 -1.584 1.00 2.73 C ATOM 0 H ALA A 63 74.973 15.472 -0.277 1.00 2.06 H new ATOM 0 HA ALA A 63 76.701 15.701 -2.408 1.00 2.47 H new ATOM 0 HB1 ALA A 63 76.226 18.137 -2.296 1.00 2.73 H new ATOM 0 HB2 ALA A 63 74.762 17.189 -1.942 1.00 2.73 H new ATOM 0 HB3 ALA A 63 75.671 17.952 -0.615 1.00 2.73 H new ATOM 970 N THR A 64 78.116 16.857 0.341 1.00 2.40 N ATOM 971 CA THR A 64 79.439 17.237 0.917 1.00 2.70 C ATOM 972 C THR A 64 79.954 16.093 1.795 1.00 2.22 C ATOM 973 O THR A 64 80.908 16.245 2.531 1.00 2.42 O ATOM 974 CB THR A 64 79.279 18.501 1.771 1.00 3.35 C ATOM 975 OG1 THR A 64 78.712 19.535 0.981 1.00 3.81 O ATOM 976 CG2 THR A 64 80.644 18.952 2.296 1.00 4.07 C ATOM 0 H THR A 64 77.346 16.835 1.010 1.00 2.40 H new ATOM 0 HA THR A 64 80.148 17.429 0.111 1.00 2.70 H new ATOM 0 HB THR A 64 78.625 18.283 2.615 1.00 3.35 H new ATOM 0 HG1 THR A 64 78.607 20.343 1.526 1.00 3.81 H new ATOM 0 HG21 THR A 64 80.522 19.850 2.902 1.00 4.07 H new ATOM 0 HG22 THR A 64 81.079 18.160 2.905 1.00 4.07 H new ATOM 0 HG23 THR A 64 81.304 19.168 1.456 1.00 4.07 H new ATOM 984 N GLY A 65 79.320 14.951 1.735 1.00 1.84 N ATOM 985 CA GLY A 65 79.765 13.805 2.581 1.00 1.78 C ATOM 986 C GLY A 65 80.768 12.936 1.817 1.00 1.73 C ATOM 987 O GLY A 65 81.925 13.281 1.690 1.00 2.65 O ATOM 0 H GLY A 65 78.515 14.763 1.138 1.00 1.84 H new ATOM 0 HA2 GLY A 65 80.221 14.177 3.498 1.00 1.78 H new ATOM 0 HA3 GLY A 65 78.904 13.205 2.874 1.00 1.78 H new ATOM 991 N TYR A 66 80.332 11.802 1.327 1.00 1.10 N ATOM 992 CA TYR A 66 81.251 10.889 0.584 1.00 1.17 C ATOM 993 C TYR A 66 82.342 10.382 1.529 1.00 1.13 C ATOM 994 O TYR A 66 83.004 9.400 1.262 1.00 1.58 O ATOM 995 CB TYR A 66 81.882 11.626 -0.605 1.00 1.50 C ATOM 996 CG TYR A 66 80.798 11.994 -1.590 1.00 1.58 C ATOM 997 CD1 TYR A 66 80.420 11.087 -2.589 1.00 1.76 C ATOM 998 CD2 TYR A 66 80.165 13.239 -1.501 1.00 2.18 C ATOM 999 CE1 TYR A 66 79.410 11.426 -3.497 1.00 2.32 C ATOM 1000 CE2 TYR A 66 79.156 13.578 -2.409 1.00 2.68 C ATOM 1001 CZ TYR A 66 78.777 12.671 -3.406 1.00 2.69 C ATOM 1002 OH TYR A 66 77.781 13.005 -4.300 1.00 3.40 O ATOM 0 H TYR A 66 79.372 11.468 1.411 1.00 1.10 H new ATOM 0 HA TYR A 66 80.683 10.040 0.204 1.00 1.17 H new ATOM 0 HB2 TYR A 66 82.398 12.523 -0.261 1.00 1.50 H new ATOM 0 HB3 TYR A 66 82.628 10.994 -1.086 1.00 1.50 H new ATOM 0 HD1 TYR A 66 80.908 10.126 -2.658 1.00 1.76 H new ATOM 0 HD2 TYR A 66 80.456 13.938 -0.731 1.00 2.18 H new ATOM 0 HE1 TYR A 66 79.119 10.727 -4.267 1.00 2.32 H new ATOM 0 HE2 TYR A 66 78.669 14.540 -2.341 1.00 2.68 H new ATOM 0 HH TYR A 66 77.447 13.903 -4.097 1.00 3.40 H new ATOM 1012 N GLY A 67 82.525 11.037 2.640 1.00 1.40 N ATOM 1013 CA GLY A 67 83.568 10.592 3.608 1.00 1.53 C ATOM 1014 C GLY A 67 84.489 11.769 3.942 1.00 1.17 C ATOM 1015 O GLY A 67 84.324 12.431 4.947 1.00 1.51 O ATOM 0 H GLY A 67 81.997 11.863 2.921 1.00 1.40 H new ATOM 0 HA2 GLY A 67 83.099 10.214 4.516 1.00 1.53 H new ATOM 0 HA3 GLY A 67 84.147 9.772 3.184 1.00 1.53 H new ATOM 1019 N PHE A 68 85.460 12.039 3.108 1.00 1.19 N ATOM 1020 CA PHE A 68 86.386 13.178 3.390 1.00 1.28 C ATOM 1021 C PHE A 68 85.827 14.461 2.762 1.00 1.27 C ATOM 1022 O PHE A 68 85.606 14.535 1.570 1.00 1.83 O ATOM 1023 CB PHE A 68 87.769 12.883 2.790 1.00 1.78 C ATOM 1024 CG PHE A 68 88.477 11.787 3.570 1.00 1.32 C ATOM 1025 CD1 PHE A 68 87.783 10.997 4.502 1.00 1.29 C ATOM 1026 CD2 PHE A 68 89.844 11.559 3.349 1.00 1.85 C ATOM 1027 CE1 PHE A 68 88.454 9.990 5.204 1.00 1.16 C ATOM 1028 CE2 PHE A 68 90.510 10.549 4.054 1.00 1.95 C ATOM 1029 CZ PHE A 68 89.817 9.765 4.980 1.00 1.34 C ATOM 0 H PHE A 68 85.652 11.524 2.249 1.00 1.19 H new ATOM 0 HA PHE A 68 86.477 13.306 4.469 1.00 1.28 H new ATOM 0 HB2 PHE A 68 87.661 12.581 1.748 1.00 1.78 H new ATOM 0 HB3 PHE A 68 88.374 13.790 2.798 1.00 1.78 H new ATOM 0 HD1 PHE A 68 86.731 11.167 4.677 1.00 1.29 H new ATOM 0 HD2 PHE A 68 90.383 12.163 2.634 1.00 1.85 H new ATOM 0 HE1 PHE A 68 87.919 9.385 5.921 1.00 1.16 H new ATOM 0 HE2 PHE A 68 91.562 10.376 3.882 1.00 1.95 H new ATOM 0 HZ PHE A 68 90.333 8.986 5.522 1.00 1.34 H new ATOM 1039 N ALA A 69 85.598 15.473 3.556 1.00 1.38 N ATOM 1040 CA ALA A 69 85.055 16.749 3.000 1.00 1.55 C ATOM 1041 C ALA A 69 85.992 17.903 3.358 1.00 1.63 C ATOM 1042 O ALA A 69 85.838 19.010 2.879 1.00 1.99 O ATOM 1043 CB ALA A 69 83.673 17.022 3.595 1.00 2.00 C ATOM 0 H ALA A 69 85.763 15.473 4.563 1.00 1.38 H new ATOM 0 HA ALA A 69 84.976 16.663 1.916 1.00 1.55 H new ATOM 0 HB1 ALA A 69 83.279 17.953 3.188 1.00 2.00 H new ATOM 0 HB2 ALA A 69 83.000 16.202 3.343 1.00 2.00 H new ATOM 0 HB3 ALA A 69 83.753 17.105 4.679 1.00 2.00 H new ATOM 1049 N GLU A 70 86.959 17.657 4.200 1.00 1.89 N ATOM 1050 CA GLU A 70 87.902 18.744 4.588 1.00 2.25 C ATOM 1051 C GLU A 70 88.807 19.117 3.407 1.00 2.38 C ATOM 1052 O GLU A 70 89.171 20.265 3.249 1.00 2.80 O ATOM 1053 CB GLU A 70 88.759 18.306 5.783 1.00 2.80 C ATOM 1054 CG GLU A 70 87.905 18.274 7.055 1.00 3.24 C ATOM 1055 CD GLU A 70 88.726 17.678 8.200 1.00 3.80 C ATOM 1056 OE1 GLU A 70 89.830 17.228 7.938 1.00 4.13 O ATOM 1057 OE2 GLU A 70 88.240 17.684 9.318 1.00 4.34 O ATOM 0 H GLU A 70 87.136 16.752 4.635 1.00 1.89 H new ATOM 0 HA GLU A 70 87.317 19.619 4.873 1.00 2.25 H new ATOM 0 HB2 GLU A 70 89.183 17.320 5.595 1.00 2.80 H new ATOM 0 HB3 GLU A 70 89.595 18.993 5.913 1.00 2.80 H new ATOM 0 HG2 GLU A 70 87.578 19.281 7.313 1.00 3.24 H new ATOM 0 HG3 GLU A 70 87.006 17.680 6.889 1.00 3.24 H new ATOM 1064 N PRO A 71 89.182 18.163 2.586 1.00 2.70 N ATOM 1065 CA PRO A 71 90.064 18.417 1.418 1.00 3.31 C ATOM 1066 C PRO A 71 89.284 18.918 0.198 1.00 3.03 C ATOM 1067 O PRO A 71 89.846 19.185 -0.845 1.00 3.57 O ATOM 1068 CB PRO A 71 90.702 17.058 1.139 1.00 4.13 C ATOM 1069 CG PRO A 71 89.758 16.033 1.691 1.00 4.21 C ATOM 1070 CD PRO A 71 88.805 16.743 2.667 1.00 3.19 C ATOM 0 HA PRO A 71 90.794 19.200 1.623 1.00 3.31 H new ATOM 0 HB2 PRO A 71 90.854 16.911 0.070 1.00 4.13 H new ATOM 0 HB3 PRO A 71 91.680 16.982 1.614 1.00 4.13 H new ATOM 0 HG2 PRO A 71 89.196 15.560 0.886 1.00 4.21 H new ATOM 0 HG3 PRO A 71 90.309 15.244 2.202 1.00 4.21 H new ATOM 0 HD2 PRO A 71 87.763 16.593 2.384 1.00 3.19 H new ATOM 0 HD3 PRO A 71 88.918 16.360 3.681 1.00 3.19 H new ATOM 1078 N TYR A 72 87.991 19.040 0.323 1.00 2.62 N ATOM 1079 CA TYR A 72 87.167 19.518 -0.826 1.00 2.84 C ATOM 1080 C TYR A 72 87.343 18.568 -2.017 1.00 2.59 C ATOM 1081 O TYR A 72 87.391 18.992 -3.155 1.00 3.06 O ATOM 1082 CB TYR A 72 87.617 20.927 -1.237 1.00 3.52 C ATOM 1083 CG TYR A 72 87.461 21.878 -0.071 1.00 3.93 C ATOM 1084 CD1 TYR A 72 86.206 22.421 0.231 1.00 4.50 C ATOM 1085 CD2 TYR A 72 88.574 22.214 0.709 1.00 4.30 C ATOM 1086 CE1 TYR A 72 86.065 23.300 1.314 1.00 5.24 C ATOM 1087 CE2 TYR A 72 88.433 23.092 1.793 1.00 5.05 C ATOM 1088 CZ TYR A 72 87.179 23.635 2.095 1.00 5.45 C ATOM 1089 OH TYR A 72 87.039 24.500 3.165 1.00 6.39 O ATOM 0 H TYR A 72 87.467 18.829 1.173 1.00 2.62 H new ATOM 0 HA TYR A 72 86.119 19.542 -0.526 1.00 2.84 H new ATOM 0 HB2 TYR A 72 88.657 20.905 -1.563 1.00 3.52 H new ATOM 0 HB3 TYR A 72 87.025 21.275 -2.083 1.00 3.52 H new ATOM 0 HD1 TYR A 72 85.347 22.163 -0.370 1.00 4.50 H new ATOM 0 HD2 TYR A 72 89.542 21.796 0.475 1.00 4.30 H new ATOM 0 HE1 TYR A 72 85.097 23.719 1.546 1.00 5.24 H new ATOM 0 HE2 TYR A 72 89.292 23.349 2.395 1.00 5.05 H new ATOM 0 HH TYR A 72 87.908 24.625 3.601 1.00 6.39 H new ATOM 1099 N ASN A 73 87.443 17.288 -1.769 1.00 2.40 N ATOM 1100 CA ASN A 73 87.618 16.328 -2.898 1.00 2.73 C ATOM 1101 C ASN A 73 86.418 16.419 -3.841 1.00 2.21 C ATOM 1102 O ASN A 73 86.559 16.357 -5.046 1.00 2.92 O ATOM 1103 CB ASN A 73 87.726 14.907 -2.351 1.00 3.72 C ATOM 1104 CG ASN A 73 89.042 14.756 -1.590 1.00 4.39 C ATOM 1105 OD1 ASN A 73 89.119 13.896 -0.615 1.00 4.90 O flip ATOM 1106 ND2 ASN A 73 90.008 15.430 -1.886 1.00 4.88 N flip ATOM 0 H ASN A 73 87.411 16.868 -0.840 1.00 2.40 H new ATOM 0 HA ASN A 73 88.528 16.578 -3.443 1.00 2.73 H new ATOM 0 HB2 ASN A 73 86.885 14.694 -1.691 1.00 3.72 H new ATOM 0 HB3 ASN A 73 87.680 14.187 -3.168 1.00 3.72 H new ATOM 0 HD21 ASN A 73 89.946 16.103 -2.650 1.00 4.88 H new ATOM 0 HD22 ASN A 73 90.882 15.323 -1.371 1.00 4.88 H new ATOM 1113 N LEU A 74 85.237 16.571 -3.304 1.00 1.60 N ATOM 1114 CA LEU A 74 84.035 16.674 -4.179 1.00 1.72 C ATOM 1115 C LEU A 74 83.966 15.460 -5.108 1.00 1.34 C ATOM 1116 O LEU A 74 83.736 15.589 -6.294 1.00 1.68 O ATOM 1117 CB LEU A 74 84.134 17.948 -5.018 1.00 2.42 C ATOM 1118 CG LEU A 74 84.123 19.170 -4.099 1.00 3.10 C ATOM 1119 CD1 LEU A 74 84.414 20.429 -4.918 1.00 3.81 C ATOM 1120 CD2 LEU A 74 82.746 19.301 -3.443 1.00 3.76 C ATOM 0 H LEU A 74 85.054 16.628 -2.302 1.00 1.60 H new ATOM 0 HA LEU A 74 83.138 16.706 -3.561 1.00 1.72 H new ATOM 0 HB2 LEU A 74 85.048 17.935 -5.611 1.00 2.42 H new ATOM 0 HB3 LEU A 74 83.301 18.000 -5.719 1.00 2.42 H new ATOM 0 HG LEU A 74 84.886 19.051 -3.330 1.00 3.10 H new ATOM 0 HD11 LEU A 74 84.406 21.300 -4.262 1.00 3.81 H new ATOM 0 HD12 LEU A 74 85.393 20.339 -5.389 1.00 3.81 H new ATOM 0 HD13 LEU A 74 83.651 20.547 -5.687 1.00 3.81 H new ATOM 0 HD21 LEU A 74 82.737 20.172 -2.787 1.00 3.76 H new ATOM 0 HD22 LEU A 74 81.985 19.419 -4.215 1.00 3.76 H new ATOM 0 HD23 LEU A 74 82.534 18.405 -2.859 1.00 3.76 H new ATOM 1132 N TYR A 75 84.178 14.284 -4.587 1.00 1.37 N ATOM 1133 CA TYR A 75 84.140 13.071 -5.453 1.00 1.34 C ATOM 1134 C TYR A 75 82.866 13.069 -6.297 1.00 1.26 C ATOM 1135 O TYR A 75 81.769 13.194 -5.789 1.00 1.52 O ATOM 1136 CB TYR A 75 84.159 11.822 -4.572 1.00 1.79 C ATOM 1137 CG TYR A 75 85.432 11.806 -3.768 1.00 2.25 C ATOM 1138 CD1 TYR A 75 86.657 11.615 -4.414 1.00 2.60 C ATOM 1139 CD2 TYR A 75 85.390 11.987 -2.381 1.00 2.75 C ATOM 1140 CE1 TYR A 75 87.843 11.606 -3.675 1.00 3.28 C ATOM 1141 CE2 TYR A 75 86.578 11.977 -1.639 1.00 3.39 C ATOM 1142 CZ TYR A 75 87.805 11.786 -2.288 1.00 3.59 C ATOM 1143 OH TYR A 75 88.977 11.778 -1.561 1.00 4.35 O ATOM 0 H TYR A 75 84.376 14.110 -3.602 1.00 1.37 H new ATOM 0 HA TYR A 75 85.008 13.076 -6.113 1.00 1.34 H new ATOM 0 HB2 TYR A 75 83.295 11.817 -3.908 1.00 1.79 H new ATOM 0 HB3 TYR A 75 84.092 10.926 -5.189 1.00 1.79 H new ATOM 0 HD1 TYR A 75 86.687 11.474 -5.484 1.00 2.60 H new ATOM 0 HD2 TYR A 75 84.443 12.134 -1.883 1.00 2.75 H new ATOM 0 HE1 TYR A 75 88.789 11.460 -4.175 1.00 3.28 H new ATOM 0 HE2 TYR A 75 86.548 12.116 -0.568 1.00 3.39 H new ATOM 0 HH TYR A 75 88.994 12.552 -0.960 1.00 4.35 H new ATOM 1153 N SER A 76 83.004 12.916 -7.586 1.00 1.15 N ATOM 1154 CA SER A 76 81.806 12.891 -8.468 1.00 1.24 C ATOM 1155 C SER A 76 81.051 11.573 -8.261 1.00 1.09 C ATOM 1156 O SER A 76 79.840 11.526 -8.321 1.00 1.21 O ATOM 1157 CB SER A 76 82.242 13.013 -9.930 1.00 1.49 C ATOM 1158 OG SER A 76 83.090 11.922 -10.258 1.00 2.17 O ATOM 0 H SER A 76 83.897 12.807 -8.066 1.00 1.15 H new ATOM 0 HA SER A 76 81.152 13.727 -8.219 1.00 1.24 H new ATOM 0 HB2 SER A 76 81.369 13.019 -10.583 1.00 1.49 H new ATOM 0 HB3 SER A 76 82.765 13.956 -10.088 1.00 1.49 H new ATOM 0 HG SER A 76 83.651 12.163 -11.025 1.00 2.17 H new ATOM 1164 N SER A 77 81.761 10.502 -8.020 1.00 0.90 N ATOM 1165 CA SER A 77 81.083 9.188 -7.813 1.00 0.83 C ATOM 1166 C SER A 77 81.881 8.346 -6.812 1.00 0.67 C ATOM 1167 O SER A 77 83.025 8.631 -6.518 1.00 0.63 O ATOM 1168 CB SER A 77 80.994 8.448 -9.147 1.00 0.89 C ATOM 1169 OG SER A 77 82.306 8.161 -9.612 1.00 1.51 O ATOM 0 H SER A 77 82.779 10.480 -7.958 1.00 0.90 H new ATOM 0 HA SER A 77 80.080 9.356 -7.421 1.00 0.83 H new ATOM 0 HB2 SER A 77 80.428 7.524 -9.027 1.00 0.89 H new ATOM 0 HB3 SER A 77 80.461 9.056 -9.878 1.00 0.89 H new ATOM 0 HG SER A 77 82.253 7.685 -10.467 1.00 1.51 H new ATOM 1175 N LEU A 78 81.281 7.310 -6.287 1.00 0.64 N ATOM 1176 CA LEU A 78 81.994 6.443 -5.304 1.00 0.58 C ATOM 1177 C LEU A 78 83.184 5.761 -5.987 1.00 0.45 C ATOM 1178 O LEU A 78 84.179 5.457 -5.359 1.00 0.44 O ATOM 1179 CB LEU A 78 81.033 5.375 -4.768 1.00 0.69 C ATOM 1180 CG LEU A 78 79.993 6.031 -3.856 1.00 0.91 C ATOM 1181 CD1 LEU A 78 78.975 4.980 -3.402 1.00 1.04 C ATOM 1182 CD2 LEU A 78 80.695 6.622 -2.631 1.00 1.13 C ATOM 0 H LEU A 78 80.324 7.026 -6.498 1.00 0.64 H new ATOM 0 HA LEU A 78 82.353 7.056 -4.478 1.00 0.58 H new ATOM 0 HB2 LEU A 78 80.537 4.869 -5.596 1.00 0.69 H new ATOM 0 HB3 LEU A 78 81.588 4.616 -4.217 1.00 0.69 H new ATOM 0 HG LEU A 78 79.478 6.823 -4.400 1.00 0.91 H new ATOM 0 HD11 LEU A 78 78.235 5.447 -2.753 1.00 1.04 H new ATOM 0 HD12 LEU A 78 78.477 4.556 -4.274 1.00 1.04 H new ATOM 0 HD13 LEU A 78 79.488 4.188 -2.856 1.00 1.04 H new ATOM 0 HD21 LEU A 78 79.957 7.090 -1.979 1.00 1.13 H new ATOM 0 HD22 LEU A 78 81.208 5.828 -2.087 1.00 1.13 H new ATOM 0 HD23 LEU A 78 81.421 7.369 -2.953 1.00 1.13 H new ATOM 1194 N LYS A 79 83.088 5.512 -7.266 1.00 0.44 N ATOM 1195 CA LYS A 79 84.214 4.842 -7.980 1.00 0.42 C ATOM 1196 C LYS A 79 85.475 5.698 -7.864 1.00 0.39 C ATOM 1197 O LYS A 79 86.552 5.200 -7.597 1.00 0.40 O ATOM 1198 CB LYS A 79 83.849 4.673 -9.455 1.00 0.52 C ATOM 1199 CG LYS A 79 82.765 3.603 -9.582 1.00 0.89 C ATOM 1200 CD LYS A 79 82.280 3.525 -11.030 1.00 1.01 C ATOM 1201 CE LYS A 79 83.327 2.817 -11.891 1.00 1.34 C ATOM 1202 NZ LYS A 79 82.801 2.675 -13.277 1.00 1.98 N ATOM 0 H LYS A 79 82.281 5.743 -7.846 1.00 0.44 H new ATOM 0 HA LYS A 79 84.397 3.865 -7.534 1.00 0.42 H new ATOM 0 HB2 LYS A 79 83.494 5.618 -9.865 1.00 0.52 H new ATOM 0 HB3 LYS A 79 84.730 4.386 -10.030 1.00 0.52 H new ATOM 0 HG2 LYS A 79 83.158 2.636 -9.268 1.00 0.89 H new ATOM 0 HG3 LYS A 79 81.930 3.838 -8.922 1.00 0.89 H new ATOM 0 HD2 LYS A 79 81.333 2.987 -11.077 1.00 1.01 H new ATOM 0 HD3 LYS A 79 82.096 4.528 -11.416 1.00 1.01 H new ATOM 0 HE2 LYS A 79 84.256 3.387 -11.898 1.00 1.34 H new ATOM 0 HE3 LYS A 79 83.557 1.837 -11.474 1.00 1.34 H new ATOM 0 HZ1 LYS A 79 83.508 2.194 -13.869 1.00 1.98 H new ATOM 0 HZ2 LYS A 79 81.925 2.115 -13.260 1.00 1.98 H new ATOM 0 HZ3 LYS A 79 82.602 3.617 -13.671 1.00 1.98 H new ATOM 1216 N GLU A 80 85.350 6.983 -8.047 1.00 0.42 N ATOM 1217 CA GLU A 80 86.541 7.868 -7.936 1.00 0.45 C ATOM 1218 C GLU A 80 87.018 7.866 -6.485 1.00 0.42 C ATOM 1219 O GLU A 80 88.199 7.930 -6.205 1.00 0.41 O ATOM 1220 CB GLU A 80 86.160 9.293 -8.342 1.00 0.57 C ATOM 1221 CG GLU A 80 85.755 9.316 -9.816 1.00 1.35 C ATOM 1222 CD GLU A 80 85.378 10.745 -10.210 1.00 1.68 C ATOM 1223 OE1 GLU A 80 85.423 11.607 -9.347 1.00 1.87 O ATOM 1224 OE2 GLU A 80 85.052 10.954 -11.368 1.00 2.26 O ATOM 0 H GLU A 80 84.475 7.458 -8.268 1.00 0.42 H new ATOM 0 HA GLU A 80 87.333 7.507 -8.592 1.00 0.45 H new ATOM 0 HB2 GLU A 80 85.337 9.651 -7.723 1.00 0.57 H new ATOM 0 HB3 GLU A 80 87.001 9.966 -8.175 1.00 0.57 H new ATOM 0 HG2 GLU A 80 86.577 8.959 -10.437 1.00 1.35 H new ATOM 0 HG3 GLU A 80 84.913 8.645 -9.985 1.00 1.35 H new ATOM 1231 N LEU A 81 86.103 7.793 -5.560 1.00 0.46 N ATOM 1232 CA LEU A 81 86.492 7.785 -4.124 1.00 0.50 C ATOM 1233 C LEU A 81 87.397 6.584 -3.845 1.00 0.43 C ATOM 1234 O LEU A 81 88.375 6.688 -3.134 1.00 0.44 O ATOM 1235 CB LEU A 81 85.231 7.692 -3.262 1.00 0.60 C ATOM 1236 CG LEU A 81 85.610 7.719 -1.778 1.00 0.67 C ATOM 1237 CD1 LEU A 81 84.508 8.428 -0.986 1.00 1.13 C ATOM 1238 CD2 LEU A 81 85.757 6.284 -1.260 1.00 1.27 C ATOM 0 H LEU A 81 85.100 7.738 -5.738 1.00 0.46 H new ATOM 0 HA LEU A 81 87.031 8.702 -3.885 1.00 0.50 H new ATOM 0 HB2 LEU A 81 84.562 8.522 -3.490 1.00 0.60 H new ATOM 0 HB3 LEU A 81 84.690 6.774 -3.491 1.00 0.60 H new ATOM 0 HG LEU A 81 86.554 8.251 -1.655 1.00 0.67 H new ATOM 0 HD11 LEU A 81 84.775 8.449 0.071 1.00 1.13 H new ATOM 0 HD12 LEU A 81 84.396 9.449 -1.352 1.00 1.13 H new ATOM 0 HD13 LEU A 81 83.567 7.892 -1.112 1.00 1.13 H new ATOM 0 HD21 LEU A 81 86.027 6.304 -0.204 1.00 1.27 H new ATOM 0 HD22 LEU A 81 84.812 5.754 -1.383 1.00 1.27 H new ATOM 0 HD23 LEU A 81 86.537 5.772 -1.824 1.00 1.27 H new ATOM 1250 N VAL A 82 87.086 5.442 -4.396 1.00 0.38 N ATOM 1251 CA VAL A 82 87.944 4.252 -4.148 1.00 0.36 C ATOM 1252 C VAL A 82 89.327 4.490 -4.761 1.00 0.32 C ATOM 1253 O VAL A 82 90.346 4.216 -4.157 1.00 0.35 O ATOM 1254 CB VAL A 82 87.313 3.016 -4.793 1.00 0.38 C ATOM 1255 CG1 VAL A 82 88.294 1.844 -4.711 1.00 0.84 C ATOM 1256 CG2 VAL A 82 86.027 2.652 -4.047 1.00 0.86 C ATOM 0 H VAL A 82 86.281 5.284 -5.002 1.00 0.38 H new ATOM 0 HA VAL A 82 88.037 4.092 -3.074 1.00 0.36 H new ATOM 0 HB VAL A 82 87.082 3.228 -5.837 1.00 0.38 H new ATOM 0 HG11 VAL A 82 87.847 0.962 -5.170 1.00 0.84 H new ATOM 0 HG12 VAL A 82 89.213 2.101 -5.238 1.00 0.84 H new ATOM 0 HG13 VAL A 82 88.522 1.633 -3.666 1.00 0.84 H new ATOM 0 HG21 VAL A 82 85.577 1.772 -4.506 1.00 0.86 H new ATOM 0 HG22 VAL A 82 86.260 2.439 -3.004 1.00 0.86 H new ATOM 0 HG23 VAL A 82 85.327 3.486 -4.099 1.00 0.86 H new ATOM 1266 N LEU A 83 89.364 4.997 -5.963 1.00 0.32 N ATOM 1267 CA LEU A 83 90.671 5.253 -6.636 1.00 0.35 C ATOM 1268 C LEU A 83 91.424 6.391 -5.938 1.00 0.36 C ATOM 1269 O LEU A 83 92.630 6.348 -5.796 1.00 0.39 O ATOM 1270 CB LEU A 83 90.417 5.642 -8.092 1.00 0.42 C ATOM 1271 CG LEU A 83 89.917 4.424 -8.864 1.00 0.89 C ATOM 1272 CD1 LEU A 83 89.470 4.857 -10.259 1.00 1.45 C ATOM 1273 CD2 LEU A 83 91.047 3.402 -8.990 1.00 1.44 C ATOM 0 H LEU A 83 88.541 5.247 -6.511 1.00 0.32 H new ATOM 0 HA LEU A 83 91.275 4.347 -6.585 1.00 0.35 H new ATOM 0 HB2 LEU A 83 89.681 6.445 -8.142 1.00 0.42 H new ATOM 0 HB3 LEU A 83 91.334 6.021 -8.544 1.00 0.42 H new ATOM 0 HG LEU A 83 89.077 3.976 -8.333 1.00 0.89 H new ATOM 0 HD11 LEU A 83 89.112 3.989 -10.812 1.00 1.45 H new ATOM 0 HD12 LEU A 83 88.666 5.588 -10.173 1.00 1.45 H new ATOM 0 HD13 LEU A 83 90.312 5.303 -10.789 1.00 1.45 H new ATOM 0 HD21 LEU A 83 90.691 2.532 -9.541 1.00 1.44 H new ATOM 0 HD22 LEU A 83 91.886 3.851 -9.523 1.00 1.44 H new ATOM 0 HD23 LEU A 83 91.372 3.094 -7.996 1.00 1.44 H new ATOM 1285 N HIS A 84 90.734 7.419 -5.522 1.00 0.39 N ATOM 1286 CA HIS A 84 91.434 8.558 -4.858 1.00 0.46 C ATOM 1287 C HIS A 84 92.158 8.074 -3.601 1.00 0.40 C ATOM 1288 O HIS A 84 93.289 8.441 -3.349 1.00 0.42 O ATOM 1289 CB HIS A 84 90.423 9.635 -4.470 1.00 0.60 C ATOM 1290 CG HIS A 84 91.158 10.813 -3.891 1.00 0.99 C ATOM 1291 ND1 HIS A 84 91.497 10.883 -2.550 1.00 1.86 N ATOM 1292 CD2 HIS A 84 91.638 11.969 -4.459 1.00 1.71 C ATOM 1293 CE1 HIS A 84 92.151 12.042 -2.354 1.00 2.29 C ATOM 1294 NE2 HIS A 84 92.265 12.743 -3.486 1.00 2.19 N ATOM 0 H HIS A 84 89.723 7.520 -5.612 1.00 0.39 H new ATOM 0 HA HIS A 84 92.161 8.972 -5.556 1.00 0.46 H new ATOM 0 HB2 HIS A 84 89.847 9.943 -5.343 1.00 0.60 H new ATOM 0 HB3 HIS A 84 89.713 9.240 -3.743 1.00 0.60 H new ATOM 0 HD2 HIS A 84 91.543 12.236 -5.501 1.00 1.71 H new ATOM 0 HE1 HIS A 84 92.537 12.366 -1.399 1.00 2.29 H new ATOM 0 HE2 HIS A 84 92.715 13.650 -3.611 1.00 2.19 H new ATOM 1302 N TYR A 85 91.522 7.255 -2.808 1.00 0.37 N ATOM 1303 CA TYR A 85 92.188 6.760 -1.570 1.00 0.38 C ATOM 1304 C TYR A 85 93.346 5.841 -1.963 1.00 0.32 C ATOM 1305 O TYR A 85 94.285 5.650 -1.215 1.00 0.39 O ATOM 1306 CB TYR A 85 91.184 6.001 -0.698 1.00 0.46 C ATOM 1307 CG TYR A 85 90.248 6.977 -0.016 1.00 0.69 C ATOM 1308 CD1 TYR A 85 89.523 7.907 -0.771 1.00 1.23 C ATOM 1309 CD2 TYR A 85 90.103 6.945 1.377 1.00 0.94 C ATOM 1310 CE1 TYR A 85 88.655 8.804 -0.135 1.00 1.58 C ATOM 1311 CE2 TYR A 85 89.234 7.841 2.013 1.00 1.25 C ATOM 1312 CZ TYR A 85 88.511 8.770 1.258 1.00 1.46 C ATOM 1313 OH TYR A 85 87.653 9.652 1.884 1.00 1.88 O ATOM 0 H TYR A 85 90.575 6.909 -2.963 1.00 0.37 H new ATOM 0 HA TYR A 85 92.570 7.605 -0.997 1.00 0.38 H new ATOM 0 HB2 TYR A 85 90.612 5.304 -1.310 1.00 0.46 H new ATOM 0 HB3 TYR A 85 91.713 5.409 0.049 1.00 0.46 H new ATOM 0 HD1 TYR A 85 89.633 7.933 -1.845 1.00 1.23 H new ATOM 0 HD2 TYR A 85 90.662 6.229 1.961 1.00 0.94 H new ATOM 0 HE1 TYR A 85 88.097 9.521 -0.718 1.00 1.58 H new ATOM 0 HE2 TYR A 85 89.122 7.814 3.087 1.00 1.25 H new ATOM 0 HH TYR A 85 88.098 10.042 2.665 1.00 1.88 H new ATOM 1323 N GLN A 86 93.293 5.277 -3.139 1.00 0.26 N ATOM 1324 CA GLN A 86 94.400 4.388 -3.587 1.00 0.31 C ATOM 1325 C GLN A 86 95.702 5.194 -3.620 1.00 0.37 C ATOM 1326 O GLN A 86 96.759 4.703 -3.277 1.00 0.45 O ATOM 1327 CB GLN A 86 94.096 3.859 -4.992 1.00 0.38 C ATOM 1328 CG GLN A 86 95.185 2.873 -5.412 1.00 1.18 C ATOM 1329 CD GLN A 86 96.290 3.618 -6.161 1.00 1.53 C ATOM 1330 OE1 GLN A 86 96.532 4.783 -5.912 1.00 2.41 O ATOM 1331 NE2 GLN A 86 96.976 2.992 -7.078 1.00 1.63 N ATOM 0 H GLN A 86 92.532 5.394 -3.807 1.00 0.26 H new ATOM 0 HA GLN A 86 94.499 3.549 -2.899 1.00 0.31 H new ATOM 0 HB2 GLN A 86 93.122 3.369 -5.005 1.00 0.38 H new ATOM 0 HB3 GLN A 86 94.046 4.686 -5.701 1.00 0.38 H new ATOM 0 HG2 GLN A 86 95.598 2.376 -4.534 1.00 1.18 H new ATOM 0 HG3 GLN A 86 94.761 2.096 -6.048 1.00 1.18 H new ATOM 0 HE21 GLN A 86 96.774 2.014 -7.288 1.00 1.63 H new ATOM 0 HE22 GLN A 86 97.714 3.480 -7.585 1.00 1.63 H new ATOM 1340 N HIS A 87 95.631 6.430 -4.035 1.00 0.37 N ATOM 1341 CA HIS A 87 96.860 7.269 -4.095 1.00 0.46 C ATOM 1342 C HIS A 87 97.056 7.998 -2.765 1.00 0.46 C ATOM 1343 O HIS A 87 98.131 8.477 -2.464 1.00 0.58 O ATOM 1344 CB HIS A 87 96.720 8.291 -5.224 1.00 0.52 C ATOM 1345 CG HIS A 87 96.705 7.570 -6.542 1.00 1.36 C ATOM 1346 ND1 HIS A 87 97.868 7.160 -7.174 1.00 2.31 N ATOM 1347 CD2 HIS A 87 95.674 7.164 -7.350 1.00 2.32 C ATOM 1348 CE1 HIS A 87 97.511 6.533 -8.310 1.00 3.20 C ATOM 1349 NE2 HIS A 87 96.185 6.508 -8.467 1.00 3.23 N ATOM 0 H HIS A 87 94.774 6.894 -4.335 1.00 0.37 H new ATOM 0 HA HIS A 87 97.724 6.632 -4.283 1.00 0.46 H new ATOM 0 HB2 HIS A 87 95.802 8.865 -5.099 1.00 0.52 H new ATOM 0 HB3 HIS A 87 97.547 9.001 -5.193 1.00 0.52 H new ATOM 0 HD2 HIS A 87 94.625 7.328 -7.150 1.00 2.32 H new ATOM 0 HE1 HIS A 87 98.212 6.102 -9.010 1.00 3.20 H new ATOM 0 HE2 HIS A 87 95.660 6.097 -9.239 1.00 3.23 H new ATOM 1357 N THR A 88 96.028 8.093 -1.968 1.00 0.42 N ATOM 1358 CA THR A 88 96.168 8.799 -0.662 1.00 0.46 C ATOM 1359 C THR A 88 96.363 7.777 0.456 1.00 0.42 C ATOM 1360 O THR A 88 95.654 6.794 0.545 1.00 0.44 O ATOM 1361 CB THR A 88 94.906 9.624 -0.383 1.00 0.55 C ATOM 1362 OG1 THR A 88 94.625 10.452 -1.502 1.00 1.21 O ATOM 1363 CG2 THR A 88 95.128 10.497 0.852 1.00 1.25 C ATOM 0 H THR A 88 95.101 7.715 -2.162 1.00 0.42 H new ATOM 0 HA THR A 88 97.033 9.461 -0.704 1.00 0.46 H new ATOM 0 HB THR A 88 94.066 8.952 -0.206 1.00 0.55 H new ATOM 0 HG1 THR A 88 94.168 9.926 -2.191 1.00 1.21 H new ATOM 0 HG21 THR A 88 94.230 11.083 1.049 1.00 1.25 H new ATOM 0 HG22 THR A 88 95.344 9.863 1.712 1.00 1.25 H new ATOM 0 HG23 THR A 88 95.968 11.169 0.677 1.00 1.25 H new ATOM 1371 N SER A 89 97.316 8.006 1.316 1.00 0.47 N ATOM 1372 CA SER A 89 97.554 7.052 2.431 1.00 0.49 C ATOM 1373 C SER A 89 96.656 7.418 3.612 1.00 0.52 C ATOM 1374 O SER A 89 96.602 8.553 4.043 1.00 0.59 O ATOM 1375 CB SER A 89 99.020 7.120 2.855 1.00 0.58 C ATOM 1376 OG SER A 89 99.220 6.283 3.988 1.00 1.33 O ATOM 0 H SER A 89 97.939 8.813 1.294 1.00 0.47 H new ATOM 0 HA SER A 89 97.322 6.039 2.102 1.00 0.49 H new ATOM 0 HB2 SER A 89 99.663 6.801 2.035 1.00 0.58 H new ATOM 0 HB3 SER A 89 99.294 8.147 3.094 1.00 0.58 H new ATOM 0 HG SER A 89 100.081 5.822 3.906 1.00 1.33 H new ATOM 1382 N LEU A 90 95.945 6.458 4.131 1.00 0.52 N ATOM 1383 CA LEU A 90 95.033 6.725 5.278 1.00 0.60 C ATOM 1384 C LEU A 90 95.838 7.213 6.492 1.00 0.69 C ATOM 1385 O LEU A 90 95.284 7.763 7.423 1.00 0.88 O ATOM 1386 CB LEU A 90 94.284 5.437 5.631 1.00 0.59 C ATOM 1387 CG LEU A 90 93.291 5.092 4.514 1.00 0.56 C ATOM 1388 CD1 LEU A 90 92.737 3.683 4.740 1.00 1.08 C ATOM 1389 CD2 LEU A 90 92.136 6.099 4.525 1.00 1.32 C ATOM 0 H LEU A 90 95.956 5.491 3.807 1.00 0.52 H new ATOM 0 HA LEU A 90 94.319 7.501 5.001 1.00 0.60 H new ATOM 0 HB2 LEU A 90 94.992 4.619 5.767 1.00 0.59 H new ATOM 0 HB3 LEU A 90 93.755 5.560 6.576 1.00 0.59 H new ATOM 0 HG LEU A 90 93.801 5.134 3.552 1.00 0.56 H new ATOM 0 HD11 LEU A 90 92.031 3.438 3.946 1.00 1.08 H new ATOM 0 HD12 LEU A 90 93.556 2.964 4.732 1.00 1.08 H new ATOM 0 HD13 LEU A 90 92.228 3.642 5.703 1.00 1.08 H new ATOM 0 HD21 LEU A 90 91.431 5.853 3.731 1.00 1.32 H new ATOM 0 HD22 LEU A 90 91.627 6.058 5.488 1.00 1.32 H new ATOM 0 HD23 LEU A 90 92.527 7.103 4.364 1.00 1.32 H new ATOM 1401 N VAL A 91 97.135 7.009 6.481 1.00 0.67 N ATOM 1402 CA VAL A 91 97.995 7.447 7.628 1.00 0.78 C ATOM 1403 C VAL A 91 97.312 8.582 8.383 1.00 0.96 C ATOM 1404 O VAL A 91 97.265 8.595 9.596 1.00 1.14 O ATOM 1405 CB VAL A 91 99.337 7.940 7.082 1.00 1.00 C ATOM 1406 CG1 VAL A 91 99.157 9.318 6.443 1.00 1.41 C ATOM 1407 CG2 VAL A 91 100.351 8.036 8.222 1.00 1.37 C ATOM 0 H VAL A 91 97.639 6.554 5.720 1.00 0.67 H new ATOM 0 HA VAL A 91 98.152 6.609 8.307 1.00 0.78 H new ATOM 0 HB VAL A 91 99.700 7.237 6.332 1.00 1.00 H new ATOM 0 HG11 VAL A 91 100.114 9.667 6.055 1.00 1.41 H new ATOM 0 HG12 VAL A 91 98.438 9.249 5.627 1.00 1.41 H new ATOM 0 HG13 VAL A 91 98.791 10.021 7.191 1.00 1.41 H new ATOM 0 HG21 VAL A 91 101.306 8.387 7.831 1.00 1.37 H new ATOM 0 HG22 VAL A 91 99.987 8.736 8.974 1.00 1.37 H new ATOM 0 HG23 VAL A 91 100.484 7.053 8.675 1.00 1.37 H new ATOM 1417 N GLN A 92 96.763 9.526 7.673 1.00 1.04 N ATOM 1418 CA GLN A 92 96.075 10.654 8.352 1.00 1.28 C ATOM 1419 C GLN A 92 95.006 10.086 9.288 1.00 1.27 C ATOM 1420 O GLN A 92 94.783 8.892 9.325 1.00 1.63 O ATOM 1421 CB GLN A 92 95.419 11.547 7.297 1.00 2.03 C ATOM 1422 CG GLN A 92 94.894 12.818 7.962 1.00 2.62 C ATOM 1423 CD GLN A 92 94.505 13.837 6.890 1.00 3.37 C ATOM 1424 OE1 GLN A 92 95.065 14.914 6.828 1.00 3.76 O ATOM 1425 NE2 GLN A 92 93.565 13.539 6.036 1.00 4.07 N ATOM 0 H GLN A 92 96.761 9.564 6.654 1.00 1.04 H new ATOM 0 HA GLN A 92 96.790 11.242 8.928 1.00 1.28 H new ATOM 0 HB2 GLN A 92 96.141 11.801 6.521 1.00 2.03 H new ATOM 0 HB3 GLN A 92 94.602 11.014 6.811 1.00 2.03 H new ATOM 0 HG2 GLN A 92 94.031 12.584 8.585 1.00 2.62 H new ATOM 0 HG3 GLN A 92 95.656 13.239 8.618 1.00 2.62 H new ATOM 0 HE21 GLN A 92 93.096 12.635 6.089 1.00 4.07 H new ATOM 0 HE22 GLN A 92 93.299 14.210 5.315 1.00 4.07 H new ATOM 1434 N HIS A 93 94.351 10.918 10.050 1.00 1.82 N ATOM 1435 CA HIS A 93 93.310 10.403 10.987 1.00 2.32 C ATOM 1436 C HIS A 93 93.956 9.422 11.970 1.00 1.98 C ATOM 1437 O HIS A 93 93.528 8.296 12.094 1.00 2.51 O ATOM 1438 CB HIS A 93 92.209 9.690 10.195 1.00 3.09 C ATOM 1439 CG HIS A 93 91.631 10.641 9.184 1.00 3.69 C ATOM 1440 ND1 HIS A 93 90.852 11.727 9.553 1.00 4.40 N ATOM 1441 CD2 HIS A 93 91.713 10.686 7.814 1.00 4.22 C ATOM 1442 CE1 HIS A 93 90.500 12.374 8.427 1.00 5.10 C ATOM 1443 NE2 HIS A 93 90.998 11.781 7.338 1.00 5.04 N ATOM 0 H HIS A 93 94.490 11.928 10.065 1.00 1.82 H new ATOM 0 HA HIS A 93 92.871 11.235 11.537 1.00 2.32 H new ATOM 0 HB2 HIS A 93 92.616 8.811 9.694 1.00 3.09 H new ATOM 0 HB3 HIS A 93 91.428 9.339 10.870 1.00 3.09 H new ATOM 0 HD2 HIS A 93 92.251 9.979 7.199 1.00 4.22 H new ATOM 0 HE1 HIS A 93 89.889 13.264 8.406 1.00 5.10 H new ATOM 0 HE2 HIS A 93 90.880 12.069 6.367 1.00 5.04 H new ATOM 1451 N ASN A 94 94.985 9.874 12.654 1.00 1.66 N ATOM 1452 CA ASN A 94 95.732 9.036 13.658 1.00 1.43 C ATOM 1453 C ASN A 94 97.195 8.913 13.220 1.00 1.29 C ATOM 1454 O ASN A 94 98.043 8.482 13.977 1.00 1.79 O ATOM 1455 CB ASN A 94 95.140 7.626 13.799 1.00 1.34 C ATOM 1456 CG ASN A 94 93.734 7.706 14.402 1.00 1.65 C ATOM 1457 OD1 ASN A 94 93.375 8.779 15.051 1.00 2.21 O flip ATOM 1458 ND2 ASN A 94 92.956 6.781 14.281 1.00 2.19 N flip ATOM 0 H ASN A 94 95.351 10.821 12.555 1.00 1.66 H new ATOM 0 HA ASN A 94 95.650 9.533 14.625 1.00 1.43 H new ATOM 0 HB2 ASN A 94 95.099 7.141 12.824 1.00 1.34 H new ATOM 0 HB3 ASN A 94 95.782 7.015 14.433 1.00 1.34 H new ATOM 0 HD21 ASN A 94 93.236 5.942 13.774 1.00 2.19 H new ATOM 0 HD22 ASN A 94 92.022 6.844 14.687 1.00 2.19 H new ATOM 1465 N ASP A 95 97.497 9.292 12.006 1.00 1.10 N ATOM 1466 CA ASP A 95 98.907 9.205 11.516 1.00 1.03 C ATOM 1467 C ASP A 95 99.400 7.757 11.605 1.00 0.95 C ATOM 1468 O ASP A 95 100.576 7.485 11.463 1.00 1.15 O ATOM 1469 CB ASP A 95 99.803 10.099 12.374 1.00 1.22 C ATOM 1470 CG ASP A 95 99.507 11.566 12.058 1.00 1.70 C ATOM 1471 OD1 ASP A 95 98.961 11.825 10.999 1.00 2.04 O ATOM 1472 OD2 ASP A 95 99.833 12.406 12.881 1.00 2.03 O ATOM 0 H ASP A 95 96.827 9.659 11.330 1.00 1.10 H new ATOM 0 HA ASP A 95 98.946 9.536 10.478 1.00 1.03 H new ATOM 0 HB2 ASP A 95 99.628 9.901 13.431 1.00 1.22 H new ATOM 0 HB3 ASP A 95 100.852 9.877 12.177 1.00 1.22 H new ATOM 1477 N SER A 96 98.515 6.826 11.847 1.00 0.92 N ATOM 1478 CA SER A 96 98.952 5.403 11.951 1.00 0.90 C ATOM 1479 C SER A 96 98.179 4.531 10.960 1.00 0.78 C ATOM 1480 O SER A 96 98.279 3.319 10.979 1.00 0.85 O ATOM 1481 CB SER A 96 98.708 4.904 13.377 1.00 1.06 C ATOM 1482 OG SER A 96 99.457 5.701 14.285 1.00 1.86 O ATOM 0 H SER A 96 97.516 6.987 11.976 1.00 0.92 H new ATOM 0 HA SER A 96 100.014 5.339 11.713 1.00 0.90 H new ATOM 0 HB2 SER A 96 97.646 4.958 13.617 1.00 1.06 H new ATOM 0 HB3 SER A 96 99.002 3.858 13.464 1.00 1.06 H new ATOM 0 HG SER A 96 99.078 6.604 14.317 1.00 1.86 H new ATOM 1488 N LEU A 97 97.420 5.126 10.087 1.00 0.72 N ATOM 1489 CA LEU A 97 96.660 4.316 9.096 1.00 0.70 C ATOM 1490 C LEU A 97 97.423 4.340 7.772 1.00 0.67 C ATOM 1491 O LEU A 97 96.947 4.839 6.775 1.00 0.66 O ATOM 1492 CB LEU A 97 95.267 4.920 8.914 1.00 0.72 C ATOM 1493 CG LEU A 97 94.502 4.830 10.235 1.00 0.83 C ATOM 1494 CD1 LEU A 97 93.145 5.525 10.094 1.00 1.53 C ATOM 1495 CD2 LEU A 97 94.291 3.357 10.600 1.00 1.54 C ATOM 0 H LEU A 97 97.292 6.135 10.016 1.00 0.72 H new ATOM 0 HA LEU A 97 96.553 3.287 9.440 1.00 0.70 H new ATOM 0 HB2 LEU A 97 95.347 5.960 8.597 1.00 0.72 H new ATOM 0 HB3 LEU A 97 94.727 4.389 8.130 1.00 0.72 H new ATOM 0 HG LEU A 97 95.076 5.321 11.021 1.00 0.83 H new ATOM 0 HD11 LEU A 97 92.603 5.459 11.037 1.00 1.53 H new ATOM 0 HD12 LEU A 97 93.298 6.573 9.836 1.00 1.53 H new ATOM 0 HD13 LEU A 97 92.567 5.039 9.308 1.00 1.53 H new ATOM 0 HD21 LEU A 97 93.746 3.290 11.541 1.00 1.54 H new ATOM 0 HD22 LEU A 97 93.718 2.866 9.813 1.00 1.54 H new ATOM 0 HD23 LEU A 97 95.258 2.866 10.705 1.00 1.54 H new ATOM 1507 N ASN A 98 98.618 3.812 7.766 1.00 0.70 N ATOM 1508 CA ASN A 98 99.436 3.825 6.522 1.00 0.72 C ATOM 1509 C ASN A 98 98.968 2.726 5.572 1.00 0.66 C ATOM 1510 O ASN A 98 99.506 1.637 5.541 1.00 0.79 O ATOM 1511 CB ASN A 98 100.897 3.592 6.901 1.00 0.84 C ATOM 1512 CG ASN A 98 101.790 3.815 5.680 1.00 1.45 C ATOM 1513 OD1 ASN A 98 101.409 4.501 4.753 1.00 1.99 O ATOM 1514 ND2 ASN A 98 102.971 3.263 5.643 1.00 2.30 N ATOM 0 H ASN A 98 99.062 3.372 8.572 1.00 0.70 H new ATOM 0 HA ASN A 98 99.326 4.786 6.019 1.00 0.72 H new ATOM 0 HB2 ASN A 98 101.187 4.270 7.704 1.00 0.84 H new ATOM 0 HB3 ASN A 98 101.027 2.578 7.278 1.00 0.84 H new ATOM 0 HD21 ASN A 98 103.576 3.407 4.835 1.00 2.30 H new ATOM 0 HD22 ASN A 98 103.289 2.687 6.422 1.00 2.30 H new ATOM 1521 N VAL A 99 97.972 3.018 4.785 1.00 0.54 N ATOM 1522 CA VAL A 99 97.456 2.017 3.817 1.00 0.50 C ATOM 1523 C VAL A 99 96.656 2.732 2.737 1.00 0.46 C ATOM 1524 O VAL A 99 96.128 3.807 2.947 1.00 0.51 O ATOM 1525 CB VAL A 99 96.540 1.028 4.530 1.00 0.51 C ATOM 1526 CG1 VAL A 99 95.445 1.798 5.272 1.00 1.19 C ATOM 1527 CG2 VAL A 99 95.894 0.112 3.490 1.00 1.20 C ATOM 0 H VAL A 99 97.490 3.917 4.772 1.00 0.54 H new ATOM 0 HA VAL A 99 98.297 1.482 3.374 1.00 0.50 H new ATOM 0 HB VAL A 99 97.116 0.436 5.241 1.00 0.51 H new ATOM 0 HG11 VAL A 99 94.788 1.094 5.783 1.00 1.19 H new ATOM 0 HG12 VAL A 99 95.901 2.465 6.003 1.00 1.19 H new ATOM 0 HG13 VAL A 99 94.865 2.384 4.559 1.00 1.19 H new ATOM 0 HG21 VAL A 99 95.237 -0.599 3.990 1.00 1.20 H new ATOM 0 HG22 VAL A 99 95.314 0.711 2.788 1.00 1.20 H new ATOM 0 HG23 VAL A 99 96.670 -0.429 2.950 1.00 1.20 H new ATOM 1537 N THR A 100 96.547 2.140 1.586 1.00 0.44 N ATOM 1538 CA THR A 100 95.764 2.779 0.497 1.00 0.45 C ATOM 1539 C THR A 100 94.816 1.747 -0.103 1.00 0.40 C ATOM 1540 O THR A 100 95.030 0.556 0.011 1.00 0.47 O ATOM 1541 CB THR A 100 96.706 3.280 -0.599 1.00 0.55 C ATOM 1542 OG1 THR A 100 97.276 2.168 -1.274 1.00 0.82 O ATOM 1543 CG2 THR A 100 97.815 4.128 0.019 1.00 0.71 C ATOM 0 H THR A 100 96.966 1.240 1.351 1.00 0.44 H new ATOM 0 HA THR A 100 95.202 3.620 0.904 1.00 0.45 H new ATOM 0 HB THR A 100 96.145 3.889 -1.308 1.00 0.55 H new ATOM 0 HG1 THR A 100 97.879 2.487 -1.978 1.00 0.82 H new ATOM 0 HG21 THR A 100 98.483 4.482 -0.766 1.00 0.71 H new ATOM 0 HG22 THR A 100 97.376 4.982 0.534 1.00 0.71 H new ATOM 0 HG23 THR A 100 98.379 3.526 0.731 1.00 0.71 H new ATOM 1551 N LEU A 101 93.782 2.187 -0.759 1.00 0.37 N ATOM 1552 CA LEU A 101 92.841 1.217 -1.379 1.00 0.36 C ATOM 1553 C LEU A 101 93.427 0.797 -2.729 1.00 0.39 C ATOM 1554 O LEU A 101 92.915 1.142 -3.775 1.00 0.57 O ATOM 1555 CB LEU A 101 91.484 1.890 -1.589 1.00 0.42 C ATOM 1556 CG LEU A 101 91.001 2.493 -0.268 1.00 0.65 C ATOM 1557 CD1 LEU A 101 89.607 3.094 -0.459 1.00 1.28 C ATOM 1558 CD2 LEU A 101 90.939 1.409 0.807 1.00 1.04 C ATOM 0 H LEU A 101 93.548 3.171 -0.893 1.00 0.37 H new ATOM 0 HA LEU A 101 92.704 0.346 -0.738 1.00 0.36 H new ATOM 0 HB2 LEU A 101 91.566 2.669 -2.347 1.00 0.42 H new ATOM 0 HB3 LEU A 101 90.759 1.163 -1.955 1.00 0.42 H new ATOM 0 HG LEU A 101 91.698 3.271 0.044 1.00 0.65 H new ATOM 0 HD11 LEU A 101 89.264 3.523 0.482 1.00 1.28 H new ATOM 0 HD12 LEU A 101 89.648 3.874 -1.220 1.00 1.28 H new ATOM 0 HD13 LEU A 101 88.915 2.314 -0.776 1.00 1.28 H new ATOM 0 HD21 LEU A 101 90.594 1.846 1.744 1.00 1.04 H new ATOM 0 HD22 LEU A 101 90.247 0.627 0.495 1.00 1.04 H new ATOM 0 HD23 LEU A 101 91.931 0.981 0.949 1.00 1.04 H new ATOM 1570 N ALA A 102 94.525 0.086 -2.708 1.00 0.34 N ATOM 1571 CA ALA A 102 95.180 -0.322 -3.985 1.00 0.42 C ATOM 1572 C ALA A 102 94.812 -1.763 -4.380 1.00 0.31 C ATOM 1573 O ALA A 102 94.872 -2.117 -5.541 1.00 0.34 O ATOM 1574 CB ALA A 102 96.701 -0.204 -3.827 1.00 0.58 C ATOM 0 H ALA A 102 94.996 -0.230 -1.860 1.00 0.34 H new ATOM 0 HA ALA A 102 94.827 0.339 -4.777 1.00 0.42 H new ATOM 0 HB1 ALA A 102 97.187 -0.501 -4.756 1.00 0.58 H new ATOM 0 HB2 ALA A 102 96.964 0.828 -3.593 1.00 0.58 H new ATOM 0 HB3 ALA A 102 97.034 -0.855 -3.019 1.00 0.58 H new ATOM 1580 N TYR A 103 94.459 -2.607 -3.444 1.00 0.27 N ATOM 1581 CA TYR A 103 94.130 -4.014 -3.824 1.00 0.29 C ATOM 1582 C TYR A 103 92.669 -4.347 -3.486 1.00 0.27 C ATOM 1583 O TYR A 103 92.200 -4.076 -2.400 1.00 0.38 O ATOM 1584 CB TYR A 103 95.054 -4.966 -3.064 1.00 0.41 C ATOM 1585 CG TYR A 103 96.466 -4.827 -3.577 1.00 1.06 C ATOM 1586 CD1 TYR A 103 96.894 -5.595 -4.666 1.00 1.73 C ATOM 1587 CD2 TYR A 103 97.352 -3.938 -2.956 1.00 1.74 C ATOM 1588 CE1 TYR A 103 98.208 -5.475 -5.134 1.00 2.52 C ATOM 1589 CE2 TYR A 103 98.664 -3.816 -3.424 1.00 2.54 C ATOM 1590 CZ TYR A 103 99.093 -4.584 -4.512 1.00 2.82 C ATOM 1591 OH TYR A 103 100.388 -4.468 -4.969 1.00 3.70 O ATOM 0 H TYR A 103 94.385 -2.389 -2.450 1.00 0.27 H new ATOM 0 HA TYR A 103 94.270 -4.127 -4.899 1.00 0.29 H new ATOM 0 HB2 TYR A 103 95.022 -4.744 -1.997 1.00 0.41 H new ATOM 0 HB3 TYR A 103 94.712 -5.994 -3.187 1.00 0.41 H new ATOM 0 HD1 TYR A 103 96.211 -6.280 -5.145 1.00 1.73 H new ATOM 0 HD2 TYR A 103 97.022 -3.346 -2.115 1.00 1.74 H new ATOM 0 HE1 TYR A 103 98.539 -6.068 -5.973 1.00 2.52 H new ATOM 0 HE2 TYR A 103 99.346 -3.129 -2.946 1.00 2.54 H new ATOM 0 HH TYR A 103 100.868 -3.806 -4.428 1.00 3.70 H new ATOM 1601 N PRO A 104 91.959 -4.949 -4.412 1.00 0.29 N ATOM 1602 CA PRO A 104 90.536 -5.347 -4.209 1.00 0.31 C ATOM 1603 C PRO A 104 90.415 -6.631 -3.388 1.00 0.31 C ATOM 1604 O PRO A 104 91.269 -7.493 -3.433 1.00 0.36 O ATOM 1605 CB PRO A 104 90.028 -5.583 -5.627 1.00 0.38 C ATOM 1606 CG PRO A 104 91.228 -6.006 -6.404 1.00 0.76 C ATOM 1607 CD PRO A 104 92.432 -5.318 -5.760 1.00 0.47 C ATOM 0 HA PRO A 104 89.974 -4.592 -3.660 1.00 0.31 H new ATOM 0 HB2 PRO A 104 89.255 -6.351 -5.646 1.00 0.38 H new ATOM 0 HB3 PRO A 104 89.588 -4.677 -6.044 1.00 0.38 H new ATOM 0 HG2 PRO A 104 91.343 -7.090 -6.380 1.00 0.76 H new ATOM 0 HG3 PRO A 104 91.132 -5.719 -7.451 1.00 0.76 H new ATOM 0 HD2 PRO A 104 93.293 -5.985 -5.711 1.00 0.47 H new ATOM 0 HD3 PRO A 104 92.740 -4.440 -6.328 1.00 0.47 H new ATOM 1615 N VAL A 105 89.356 -6.770 -2.649 1.00 0.31 N ATOM 1616 CA VAL A 105 89.178 -8.003 -1.838 1.00 0.35 C ATOM 1617 C VAL A 105 88.742 -9.160 -2.741 1.00 0.42 C ATOM 1618 O VAL A 105 88.862 -10.316 -2.380 1.00 0.53 O ATOM 1619 CB VAL A 105 88.121 -7.756 -0.761 1.00 0.39 C ATOM 1620 CG1 VAL A 105 86.833 -7.259 -1.417 1.00 0.53 C ATOM 1621 CG2 VAL A 105 87.840 -9.062 -0.013 1.00 0.46 C ATOM 0 H VAL A 105 88.605 -6.084 -2.570 1.00 0.31 H new ATOM 0 HA VAL A 105 90.124 -8.263 -1.362 1.00 0.35 H new ATOM 0 HB VAL A 105 88.485 -7.006 -0.059 1.00 0.39 H new ATOM 0 HG11 VAL A 105 86.079 -7.083 -0.650 1.00 0.53 H new ATOM 0 HG12 VAL A 105 87.032 -6.330 -1.951 1.00 0.53 H new ATOM 0 HG13 VAL A 105 86.469 -8.010 -2.118 1.00 0.53 H new ATOM 0 HG21 VAL A 105 87.087 -8.887 0.755 1.00 0.46 H new ATOM 0 HG22 VAL A 105 87.475 -9.812 -0.715 1.00 0.46 H new ATOM 0 HG23 VAL A 105 88.758 -9.419 0.454 1.00 0.46 H new ATOM 1631 N TYR A 106 88.235 -8.863 -3.911 1.00 0.42 N ATOM 1632 CA TYR A 106 87.793 -9.959 -4.828 1.00 0.52 C ATOM 1633 C TYR A 106 88.323 -9.735 -6.248 1.00 0.61 C ATOM 1634 O TYR A 106 87.566 -9.589 -7.188 1.00 0.76 O ATOM 1635 CB TYR A 106 86.265 -10.022 -4.858 1.00 0.61 C ATOM 1636 CG TYR A 106 85.764 -10.831 -3.677 1.00 0.65 C ATOM 1637 CD1 TYR A 106 85.830 -12.232 -3.718 1.00 0.96 C ATOM 1638 CD2 TYR A 106 85.231 -10.192 -2.548 1.00 0.88 C ATOM 1639 CE1 TYR A 106 85.365 -12.989 -2.637 1.00 1.20 C ATOM 1640 CE2 TYR A 106 84.763 -10.956 -1.465 1.00 1.12 C ATOM 1641 CZ TYR A 106 84.831 -12.355 -1.513 1.00 1.19 C ATOM 1642 OH TYR A 106 84.374 -13.110 -0.452 1.00 1.54 O ATOM 0 H TYR A 106 88.108 -7.917 -4.270 1.00 0.42 H new ATOM 0 HA TYR A 106 88.195 -10.900 -4.453 1.00 0.52 H new ATOM 0 HB2 TYR A 106 85.849 -9.015 -4.824 1.00 0.61 H new ATOM 0 HB3 TYR A 106 85.928 -10.475 -5.791 1.00 0.61 H new ATOM 0 HD1 TYR A 106 86.241 -12.727 -4.586 1.00 0.96 H new ATOM 0 HD2 TYR A 106 85.180 -9.114 -2.511 1.00 0.88 H new ATOM 0 HE1 TYR A 106 85.419 -14.067 -2.672 1.00 1.20 H new ATOM 0 HE2 TYR A 106 84.351 -10.465 -0.596 1.00 1.12 H new ATOM 0 HH TYR A 106 84.886 -13.944 -0.400 1.00 1.54 H new ATOM 1652 N ALA A 107 89.616 -9.725 -6.417 1.00 0.67 N ATOM 1653 CA ALA A 107 90.181 -9.525 -7.785 1.00 0.85 C ATOM 1654 C ALA A 107 89.832 -10.731 -8.662 1.00 1.10 C ATOM 1655 O ALA A 107 90.004 -11.873 -8.273 1.00 1.45 O ATOM 1656 CB ALA A 107 91.702 -9.363 -7.703 1.00 1.00 C ATOM 0 H ALA A 107 90.304 -9.846 -5.674 1.00 0.67 H new ATOM 0 HA ALA A 107 89.753 -8.623 -8.224 1.00 0.85 H new ATOM 0 HB1 ALA A 107 92.107 -9.218 -8.704 1.00 1.00 H new ATOM 0 HB2 ALA A 107 91.943 -8.498 -7.085 1.00 1.00 H new ATOM 0 HB3 ALA A 107 92.140 -10.258 -7.261 1.00 1.00 H new ATOM 1662 N GLN A 108 89.332 -10.484 -9.842 1.00 1.69 N ATOM 1663 CA GLN A 108 88.957 -11.607 -10.750 1.00 2.03 C ATOM 1664 C GLN A 108 90.187 -12.469 -11.058 1.00 1.98 C ATOM 1665 O GLN A 108 90.097 -13.680 -11.142 1.00 2.45 O ATOM 1666 CB GLN A 108 88.397 -11.045 -12.062 1.00 3.16 C ATOM 1667 CG GLN A 108 87.812 -12.187 -12.904 1.00 3.85 C ATOM 1668 CD GLN A 108 86.514 -12.677 -12.262 1.00 4.93 C ATOM 1669 OE1 GLN A 108 85.507 -11.858 -12.170 1.00 5.40 O flip ATOM 1670 NE2 GLN A 108 86.419 -13.816 -11.846 1.00 5.66 N flip ATOM 0 H GLN A 108 89.166 -9.550 -10.218 1.00 1.69 H new ATOM 0 HA GLN A 108 88.201 -12.219 -10.258 1.00 2.03 H new ATOM 0 HB2 GLN A 108 87.627 -10.303 -11.852 1.00 3.16 H new ATOM 0 HB3 GLN A 108 89.185 -10.537 -12.618 1.00 3.16 H new ATOM 0 HG2 GLN A 108 87.621 -11.843 -13.921 1.00 3.85 H new ATOM 0 HG3 GLN A 108 88.528 -13.006 -12.974 1.00 3.85 H new ATOM 0 HE21 GLN A 108 87.211 -14.454 -11.921 1.00 5.66 H new ATOM 0 HE22 GLN A 108 85.547 -14.133 -11.423 1.00 5.66 H new ATOM 1679 N GLN A 109 91.335 -11.862 -11.247 1.00 2.44 N ATOM 1680 CA GLN A 109 92.556 -12.655 -11.569 1.00 3.23 C ATOM 1681 C GLN A 109 92.324 -13.439 -12.863 1.00 3.58 C ATOM 1682 O GLN A 109 92.599 -14.619 -12.947 1.00 3.96 O ATOM 1683 CB GLN A 109 92.875 -13.612 -10.416 1.00 4.06 C ATOM 1684 CG GLN A 109 93.166 -12.770 -9.174 1.00 4.66 C ATOM 1685 CD GLN A 109 93.452 -13.683 -7.988 1.00 5.56 C ATOM 1686 OE1 GLN A 109 94.528 -13.658 -7.424 1.00 6.11 O ATOM 1687 NE2 GLN A 109 92.513 -14.481 -7.580 1.00 6.06 N ATOM 0 H GLN A 109 91.475 -10.853 -11.192 1.00 2.44 H new ATOM 0 HA GLN A 109 93.403 -11.983 -11.706 1.00 3.23 H new ATOM 0 HB2 GLN A 109 92.036 -14.283 -10.234 1.00 4.06 H new ATOM 0 HB3 GLN A 109 93.734 -14.236 -10.664 1.00 4.06 H new ATOM 0 HG2 GLN A 109 94.020 -12.118 -9.357 1.00 4.66 H new ATOM 0 HG3 GLN A 109 92.315 -12.126 -8.952 1.00 4.66 H new ATOM 0 HE21 GLN A 109 91.613 -14.496 -8.059 1.00 6.06 H new ATOM 0 HE22 GLN A 109 92.676 -15.093 -6.780 1.00 6.06 H new ATOM 1696 N ARG A 110 91.819 -12.786 -13.878 1.00 4.04 N ATOM 1697 CA ARG A 110 91.577 -13.498 -15.165 1.00 4.88 C ATOM 1698 C ARG A 110 92.910 -14.041 -15.707 1.00 5.48 C ATOM 1699 O ARG A 110 92.968 -15.127 -16.251 1.00 5.77 O ATOM 1700 CB ARG A 110 90.925 -12.540 -16.177 1.00 5.58 C ATOM 1701 CG ARG A 110 90.701 -13.279 -17.500 1.00 6.08 C ATOM 1702 CD ARG A 110 90.217 -12.300 -18.571 1.00 7.01 C ATOM 1703 NE ARG A 110 88.954 -12.834 -19.172 1.00 7.72 N ATOM 1704 CZ ARG A 110 88.867 -14.092 -19.517 1.00 8.52 C ATOM 1705 NH1 ARG A 110 89.930 -14.854 -19.456 1.00 8.80 N ATOM 1706 NH2 ARG A 110 87.727 -14.581 -19.940 1.00 9.29 N ATOM 0 H ARG A 110 91.566 -11.798 -13.871 1.00 4.04 H new ATOM 0 HA ARG A 110 90.899 -14.335 -15.001 1.00 4.88 H new ATOM 0 HB2 ARG A 110 89.976 -12.172 -15.787 1.00 5.58 H new ATOM 0 HB3 ARG A 110 91.563 -11.671 -16.336 1.00 5.58 H new ATOM 0 HG2 ARG A 110 91.628 -13.754 -17.822 1.00 6.08 H new ATOM 0 HG3 ARG A 110 89.967 -14.073 -17.363 1.00 6.08 H new ATOM 0 HD2 ARG A 110 90.041 -11.317 -18.133 1.00 7.01 H new ATOM 0 HD3 ARG A 110 90.979 -12.175 -19.341 1.00 7.01 H new ATOM 0 HE ARG A 110 88.157 -12.213 -19.313 1.00 7.72 H new ATOM 0 HH11 ARG A 110 90.819 -14.465 -19.141 1.00 8.80 H new ATOM 0 HH12 ARG A 110 89.869 -15.836 -19.724 1.00 8.80 H new ATOM 0 HH21 ARG A 110 86.905 -13.980 -20.001 1.00 9.29 H new ATOM 0 HH22 ARG A 110 87.662 -15.563 -20.209 1.00 9.29 H new ATOM 1720 N ARG A 111 93.984 -13.308 -15.549 1.00 6.05 N ATOM 1721 CA ARG A 111 95.311 -13.801 -16.040 1.00 6.93 C ATOM 1722 C ARG A 111 96.432 -13.127 -15.245 1.00 7.42 C ATOM 1723 O ARG A 111 96.119 -12.405 -14.315 1.00 7.73 O ATOM 1724 CB ARG A 111 95.460 -13.478 -17.533 1.00 7.45 C ATOM 1725 CG ARG A 111 95.000 -12.034 -17.773 1.00 7.98 C ATOM 1726 CD ARG A 111 95.410 -11.551 -19.168 1.00 8.64 C ATOM 1727 NE ARG A 111 96.881 -11.336 -19.204 1.00 9.02 N ATOM 1728 CZ ARG A 111 97.507 -11.269 -20.340 1.00 9.35 C ATOM 1729 NH1 ARG A 111 96.859 -11.448 -21.466 1.00 9.37 N ATOM 1730 NH2 ARG A 111 98.794 -11.046 -20.349 1.00 9.89 N ATOM 1731 OXT ARG A 111 97.583 -13.347 -15.575 1.00 7.76 O ATOM 0 H ARG A 111 94.001 -12.391 -15.102 1.00 6.05 H new ATOM 0 HA ARG A 111 95.373 -14.880 -15.902 1.00 6.93 H new ATOM 0 HB2 ARG A 111 96.497 -13.601 -17.844 1.00 7.45 H new ATOM 0 HB3 ARG A 111 94.864 -14.168 -18.130 1.00 7.45 H new ATOM 0 HG2 ARG A 111 93.917 -11.971 -17.666 1.00 7.98 H new ATOM 0 HG3 ARG A 111 95.433 -11.380 -17.016 1.00 7.98 H new ATOM 0 HD2 ARG A 111 95.120 -12.286 -19.919 1.00 8.64 H new ATOM 0 HD3 ARG A 111 94.890 -10.625 -19.412 1.00 8.64 H new ATOM 0 HE ARG A 111 97.401 -11.241 -18.332 1.00 9.02 H new ATOM 0 HH11 ARG A 111 95.858 -11.641 -21.453 1.00 9.37 H new ATOM 0 HH12 ARG A 111 97.356 -11.394 -22.355 1.00 9.37 H new ATOM 0 HH21 ARG A 111 99.297 -10.927 -19.470 1.00 9.89 H new ATOM 0 HH22 ARG A 111 99.296 -10.991 -21.235 1.00 9.89 H new TER 1745 ARG A 111 END