USER MOD reduce.3.24.130724 H: found=0, std=0, add=488, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 488 hydrogens (0 hets) HEADER CYTOTOXIN 22-JUL-96 1KBS TITLE SOLUTION STRUCTURE OF CARDIOTOXIN IV, NMR, 1 STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: CTX IV; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: CYTOTOXIN 4 SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: NAJA ATRA; SOURCE 3 ORGANISM_COMMON: CHINESE COBRA; SOURCE 4 ORGANISM_TAXID: 8656 KEYWDS VENOM, CYTOTOXIN, CARDIOTOXIN, MULTIGENE FAMILY EXPDTA SOLUTION NMR AUTHOR J.Y.JENG,T.K.S.KUMAR,G.JAYARAMAN,C.YU REVDAT 2 24-FEB-09 1KBS 1 VERSN REVDAT 1 23-JUL-97 1KBS 0 JRNL AUTH J.Y.JANG,T.KRISHNASWAMY,S.KUMAR,G.JAYARAMAN, JRNL AUTH 2 P.W.YANG,C.YU JRNL TITL COMPARISON OF THE HEMOLYTIC ACTIVITY AND SOLUTION JRNL TITL 2 STRUCTURES OF TWO SNAKE VENOM CARDIOTOXIN JRNL TITL 3 ANALOGUES WHICH ONLY DIFFER IN THEIR N-TERMINAL JRNL TITL 4 AMINO ACID. JRNL REF BIOCHEMISTRY V. 36 14635 1997 JRNL REFN ISSN 0006-2960 JRNL PMID 9398182 JRNL DOI 10.1021/BI971107A REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH S.S.PENG,T.K.S.KUMAR,G.JAYARAMAN,C.C.CHANG,C.YU REMARK 1 TITL SOLUTION STRUCTURE OF TOXIN B, A LONG NEUROTOXIN REMARK 1 TITL 2 FROM THE VENOM OF THE KING COBRA (OPHIOPHAGUS REMARK 1 TITL 3 HANNAH) REMARK 1 REF J.BIOL.CHEM. V. 272 7817 1997 REMARK 1 REFN ISSN 0021-9258 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1KBS COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 ARG A 1 NE - CZ - NH2 ANGL. DEV. = -4.0 DEGREES REMARK 500 VAL A 7 CB - CA - C ANGL. DEV. = 14.2 DEGREES REMARK 500 LEU A 20 CB - CA - C ANGL. DEV. = 12.0 DEGREES REMARK 500 LEU A 20 CB - CG - CD2 ANGL. DEV. = 27.5 DEGREES REMARK 500 CYS A 21 CA - CB - SG ANGL. DEV. = 8.4 DEGREES REMARK 500 ARG A 36 NE - CZ - NH2 ANGL. DEV. = -4.1 DEGREES REMARK 500 ARG A 58 NE - CZ - NH1 ANGL. DEV. = 3.5 DEGREES REMARK 500 CYS A 59 CB - CA - C ANGL. DEV. = 11.4 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 LEU A 6 -60.35 -134.96 REMARK 500 VAL A 7 -148.23 -121.12 REMARK 500 PRO A 15 -133.56 -80.39 REMARK 500 ASN A 19 -76.75 -95.08 REMARK 500 LEU A 20 -155.50 -107.81 REMARK 500 THR A 31 -155.19 -113.42 REMARK 500 VAL A 32 -52.11 -173.59 REMARK 500 VAL A 34 -70.20 -154.36 REMARK 500 PRO A 43 -117.47 -82.61 REMARK 500 LYS A 44 -167.58 -108.48 REMARK 500 VAL A 52 76.31 -104.82 REMARK 500 ASP A 57 -28.09 -39.30 REMARK 500 CYS A 59 -80.17 -150.82 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 ARG A 1 0.32 SIDE_CHAIN REMARK 500 TYR A 11 0.07 SIDE_CHAIN REMARK 500 PHE A 25 0.09 SIDE_CHAIN REMARK 500 ARG A 36 0.08 SIDE_CHAIN REMARK 500 ARG A 58 0.08 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1KBT RELATED DB: PDB DBREF 1KBS A 1 60 UNP P01443 CTX4_NAJAT 22 81 SEQRES 1 A 60 ARG LYS CYS ASN LYS LEU VAL PRO LEU PHE TYR LYS THR SEQRES 2 A 60 CYS PRO ALA GLY LYS ASN LEU CYS TYR LYS MET PHE MET SEQRES 3 A 60 VAL SER ASN LEU THR VAL PRO VAL LYS ARG GLY CYS ILE SEQRES 4 A 60 ASP VAL CYS PRO LYS ASN SER ALA LEU VAL LYS TYR VAL SEQRES 5 A 60 CYS CYS ASN THR ASP ARG CYS ASN SHEET 1 S1 2 LYS A 2 LYS A 5 0 SHEET 2 S1 2 TYR A 11 CYS A 14 -1 SHEET 1 S2 3 VAL A 34 ILE A 39 0 SHEET 2 S2 3 LEU A 20 PHE A 25 -1 SHEET 3 S2 3 LYS A 50 ASN A 55 -1 SSBOND *** CYS A 3 CYS A 21 1555 1555 2.01 SSBOND *** CYS A 14 CYS A 38 1555 1555 2.01 SSBOND *** CYS A 42 CYS A 53 1555 1555 2.03 SSBOND *** CYS A 54 CYS A 59 1555 1555 2.04 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 55 ASN : amide:sc= -0.383 X(o=-4,f=-3.9) USER MOD Set 1.2: A 60 ASN : amide:sc= -3.64! C(o=-4!,f=-14!) USER MOD Set 2.1: A 29 ASN : amide:sc= -0.2 X(o=-0.18,f=-0.0061) USER MOD Set 2.2: A 31 THR OG1 : rot 180:sc= 0.0186 USER MOD Single : A 1 ARG N :NH3+ -111:sc= 0.527 (180deg=-4.11!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.211 K(o=-0.21,f=-2.6!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.0266 K(o=-0.027,f=-2.6) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= -0.579 K(o=-0.58,f=-4!) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ -168:sc= -0.397 (180deg=-0.618) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -16:sc= 0.221 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -11.203 -6.675 6.332 1.00 2.44 N ATOM 2 CA ARG A 1 -11.671 -5.409 5.773 1.00 2.58 C ATOM 3 C ARG A 1 -11.023 -5.159 4.409 1.00 2.36 C ATOM 4 O ARG A 1 -10.929 -6.055 3.597 1.00 2.35 O ATOM 5 CB ARG A 1 -11.657 -4.245 6.822 1.00 2.99 C ATOM 6 CG ARG A 1 -12.614 -4.622 7.971 1.00 3.18 C ATOM 7 CD ARG A 1 -12.424 -4.063 9.407 1.00 3.01 C ATOM 8 NE ARG A 1 -11.097 -4.090 10.049 1.00 2.86 N ATOM 9 CZ ARG A 1 -11.018 -3.710 11.360 1.00 2.97 C ATOM 10 NH1 ARG A 1 -10.898 -2.403 11.701 1.00 3.39 N ATOM 11 NH2 ARG A 1 -11.029 -4.703 12.271 1.00 3.14 N ATOM 0 H1 ARG A 1 -11.985 -7.361 6.340 1.00 2.44 H new ATOM 0 H2 ARG A 1 -10.424 -7.044 5.751 1.00 2.44 H new ATOM 0 H3 ARG A 1 -10.867 -6.522 7.304 1.00 2.44 H new ATOM 0 HA ARG A 1 -12.735 -5.465 5.545 1.00 2.58 H new ATOM 0 HB2 ARG A 1 -10.648 -4.089 7.203 1.00 2.99 H new ATOM 0 HB3 ARG A 1 -11.970 -3.310 6.357 1.00 2.99 H new ATOM 0 HG2 ARG A 1 -13.617 -4.339 7.652 1.00 3.18 H new ATOM 0 HG3 ARG A 1 -12.599 -5.709 8.051 1.00 3.18 H new ATOM 0 HD2 ARG A 1 -12.755 -3.024 9.395 1.00 3.01 H new ATOM 0 HD3 ARG A 1 -13.108 -4.608 10.058 1.00 3.01 H new ATOM 0 HE ARG A 1 -10.267 -4.382 9.533 1.00 2.86 H new ATOM 0 HH11 ARG A 1 -10.866 -1.687 10.975 1.00 3.39 H new ATOM 0 HH12 ARG A 1 -10.840 -2.136 12.684 1.00 3.39 H new ATOM 0 HH21 ARG A 1 -11.094 -5.674 11.966 1.00 3.14 H new ATOM 0 HH22 ARG A 1 -10.973 -4.483 13.265 1.00 3.14 H new ATOM 27 N LYS A 2 -10.679 -3.891 4.237 1.00 2.25 N ATOM 28 CA LYS A 2 -10.429 -3.267 2.962 1.00 2.09 C ATOM 29 C LYS A 2 -9.569 -2.070 3.274 1.00 1.96 C ATOM 30 O LYS A 2 -9.261 -1.794 4.420 1.00 2.01 O ATOM 31 CB LYS A 2 -11.772 -2.836 2.331 1.00 2.18 C ATOM 32 CG LYS A 2 -12.862 -2.268 3.258 1.00 2.55 C ATOM 33 CD LYS A 2 -14.136 -3.111 3.208 1.00 2.69 C ATOM 34 CE LYS A 2 -15.193 -2.707 4.241 1.00 3.20 C ATOM 35 NZ LYS A 2 -16.446 -3.454 4.122 1.00 3.27 N ATOM 0 H LYS A 2 -10.564 -3.248 5.021 1.00 2.25 H new ATOM 0 HA LYS A 2 -9.939 -3.933 2.252 1.00 2.09 H new ATOM 0 HB2 LYS A 2 -11.557 -2.085 1.571 1.00 2.18 H new ATOM 0 HB3 LYS A 2 -12.190 -3.701 1.816 1.00 2.18 H new ATOM 0 HG2 LYS A 2 -12.488 -2.232 4.281 1.00 2.55 H new ATOM 0 HG3 LYS A 2 -13.091 -1.243 2.966 1.00 2.55 H new ATOM 0 HD2 LYS A 2 -14.570 -3.036 2.211 1.00 2.69 H new ATOM 0 HD3 LYS A 2 -13.873 -4.157 3.363 1.00 2.69 H new ATOM 0 HE2 LYS A 2 -14.786 -2.854 5.241 1.00 3.20 H new ATOM 0 HE3 LYS A 2 -15.403 -1.643 4.136 1.00 3.20 H new ATOM 0 HZ1 LYS A 2 -17.114 -3.130 4.850 1.00 3.27 H new ATOM 0 HZ2 LYS A 2 -16.857 -3.295 3.180 1.00 3.27 H new ATOM 0 HZ3 LYS A 2 -16.259 -4.469 4.251 1.00 3.27 H new ATOM 49 N CYS A 3 -9.181 -1.388 2.190 1.00 1.84 N ATOM 50 CA CYS A 3 -8.235 -0.299 2.272 1.00 1.74 C ATOM 51 C CYS A 3 -8.817 1.013 1.878 1.00 1.84 C ATOM 52 O CYS A 3 -8.765 1.424 0.735 1.00 1.84 O ATOM 53 CB CYS A 3 -7.062 -0.563 1.364 1.00 1.55 C ATOM 54 SG CYS A 3 -6.837 -2.281 1.026 1.00 1.84 S ATOM 0 H CYS A 3 -9.517 -1.582 1.247 1.00 1.84 H new ATOM 0 HA CYS A 3 -7.933 -0.245 3.318 1.00 1.74 H new ATOM 0 HB2 CYS A 3 -7.206 -0.028 0.425 1.00 1.55 H new ATOM 0 HB3 CYS A 3 -6.156 -0.165 1.822 1.00 1.55 H new ATOM 59 N ASN A 4 -9.322 1.715 2.895 1.00 2.00 N ATOM 60 CA ASN A 4 -10.131 2.881 2.574 1.00 2.13 C ATOM 61 C ASN A 4 -9.252 4.058 2.085 1.00 1.84 C ATOM 62 O ASN A 4 -9.704 5.185 2.094 1.00 1.81 O ATOM 63 CB ASN A 4 -10.944 3.329 3.806 1.00 2.45 C ATOM 64 CG ASN A 4 -11.924 2.234 4.286 1.00 2.64 C ATOM 65 OD1 ASN A 4 -11.821 1.077 3.894 1.00 3.09 O ATOM 66 ND2 ASN A 4 -12.832 2.652 5.174 1.00 2.75 N ATOM 0 H ASN A 4 -9.195 1.512 3.886 1.00 2.00 H new ATOM 0 HA ASN A 4 -10.812 2.597 1.772 1.00 2.13 H new ATOM 0 HB2 ASN A 4 -10.262 3.585 4.617 1.00 2.45 H new ATOM 0 HB3 ASN A 4 -11.502 4.233 3.562 1.00 2.45 H new ATOM 0 HD21 ASN A 4 -13.499 1.990 5.572 1.00 2.75 H new ATOM 0 HD22 ASN A 4 -12.858 3.633 5.454 1.00 2.75 H new ATOM 73 N LYS A 5 -7.982 3.754 1.736 1.00 1.68 N ATOM 74 CA LYS A 5 -6.960 4.680 1.283 1.00 1.45 C ATOM 75 C LYS A 5 -6.144 3.868 0.277 1.00 1.37 C ATOM 76 O LYS A 5 -5.983 2.675 0.446 1.00 1.81 O ATOM 77 CB LYS A 5 -5.999 5.058 2.434 1.00 1.38 C ATOM 78 CG LYS A 5 -6.216 6.477 3.012 1.00 1.49 C ATOM 79 CD LYS A 5 -7.665 6.858 3.406 1.00 1.87 C ATOM 80 CE LYS A 5 -7.709 8.126 4.327 1.00 2.14 C ATOM 81 NZ LYS A 5 -8.958 8.849 4.702 1.00 2.53 N ATOM 0 H LYS A 5 -7.639 2.794 1.771 1.00 1.68 H new ATOM 0 HA LYS A 5 -7.406 5.594 0.889 1.00 1.45 H new ATOM 0 HB2 LYS A 5 -6.112 4.331 3.238 1.00 1.38 H new ATOM 0 HB3 LYS A 5 -4.973 4.979 2.074 1.00 1.38 H new ATOM 0 HG2 LYS A 5 -5.585 6.584 3.894 1.00 1.49 H new ATOM 0 HG3 LYS A 5 -5.863 7.201 2.277 1.00 1.49 H new ATOM 0 HD2 LYS A 5 -8.249 7.044 2.505 1.00 1.87 H new ATOM 0 HD3 LYS A 5 -8.133 6.019 3.921 1.00 1.87 H new ATOM 0 HE2 LYS A 5 -7.234 7.836 5.264 1.00 2.14 H new ATOM 0 HE3 LYS A 5 -7.061 8.865 3.856 1.00 2.14 H new ATOM 0 HZ1 LYS A 5 -8.722 9.653 5.318 1.00 2.53 H new ATOM 0 HZ2 LYS A 5 -9.428 9.198 3.843 1.00 2.53 H new ATOM 0 HZ3 LYS A 5 -9.596 8.201 5.207 1.00 2.53 H new ATOM 95 N LEU A 6 -5.558 4.579 -0.704 1.00 1.26 N ATOM 96 CA LEU A 6 -4.468 4.009 -1.506 1.00 1.14 C ATOM 97 C LEU A 6 -3.382 5.069 -1.617 1.00 0.98 C ATOM 98 O LEU A 6 -2.237 4.931 -1.188 1.00 1.08 O ATOM 99 CB LEU A 6 -4.969 3.460 -2.856 1.00 1.22 C ATOM 100 CG LEU A 6 -5.677 2.099 -2.681 1.00 1.47 C ATOM 101 CD1 LEU A 6 -7.183 2.237 -2.367 1.00 1.73 C ATOM 102 CD2 LEU A 6 -5.375 1.141 -3.848 1.00 1.64 C ATOM 0 H LEU A 6 -5.818 5.533 -0.955 1.00 1.26 H new ATOM 0 HA LEU A 6 -4.042 3.131 -1.021 1.00 1.14 H new ATOM 0 HB2 LEU A 6 -5.657 4.174 -3.309 1.00 1.22 H new ATOM 0 HB3 LEU A 6 -4.128 3.349 -3.541 1.00 1.22 H new ATOM 0 HG LEU A 6 -5.250 1.635 -1.792 1.00 1.47 H new ATOM 0 HD11 LEU A 6 -7.624 1.246 -2.255 1.00 1.73 H new ATOM 0 HD12 LEU A 6 -7.312 2.798 -1.441 1.00 1.73 H new ATOM 0 HD13 LEU A 6 -7.678 2.764 -3.183 1.00 1.73 H new ATOM 0 HD21 LEU A 6 -5.892 0.195 -3.686 1.00 1.64 H new ATOM 0 HD22 LEU A 6 -5.717 1.586 -4.782 1.00 1.64 H new ATOM 0 HD23 LEU A 6 -4.301 0.962 -3.904 1.00 1.64 H new ATOM 114 N VAL A 7 -3.877 6.138 -2.211 1.00 0.98 N ATOM 115 CA VAL A 7 -3.066 7.250 -2.609 1.00 0.86 C ATOM 116 C VAL A 7 -3.713 8.425 -1.817 1.00 1.03 C ATOM 117 O VAL A 7 -4.212 8.131 -0.739 1.00 1.53 O ATOM 118 CB VAL A 7 -2.944 7.159 -4.159 1.00 0.85 C ATOM 119 CG1 VAL A 7 -1.458 7.211 -4.508 1.00 0.79 C ATOM 120 CG2 VAL A 7 -3.548 5.915 -4.881 1.00 1.04 C ATOM 0 H VAL A 7 -4.867 6.250 -2.429 1.00 0.98 H new ATOM 0 HA VAL A 7 -2.008 7.344 -2.364 1.00 0.86 H new ATOM 0 HB VAL A 7 -3.545 7.994 -4.519 1.00 0.85 H new ATOM 0 HG11 VAL A 7 -1.336 7.149 -5.589 1.00 0.79 H new ATOM 0 HG12 VAL A 7 -1.032 8.147 -4.148 1.00 0.79 H new ATOM 0 HG13 VAL A 7 -0.944 6.373 -4.036 1.00 0.79 H new ATOM 0 HG21 VAL A 7 -3.382 6.001 -5.955 1.00 1.04 H new ATOM 0 HG22 VAL A 7 -3.067 5.010 -4.511 1.00 1.04 H new ATOM 0 HG23 VAL A 7 -4.619 5.864 -4.683 1.00 1.04 H new ATOM 130 N PRO A 8 -3.744 9.710 -2.285 1.00 0.90 N ATOM 131 CA PRO A 8 -4.194 10.793 -1.398 1.00 1.06 C ATOM 132 C PRO A 8 -5.693 10.645 -1.055 1.00 1.14 C ATOM 133 O PRO A 8 -6.130 10.903 0.060 1.00 1.50 O ATOM 134 CB PRO A 8 -3.855 12.095 -2.165 1.00 1.37 C ATOM 135 CG PRO A 8 -3.588 11.689 -3.614 1.00 1.57 C ATOM 136 CD PRO A 8 -3.385 10.171 -3.620 1.00 1.17 C ATOM 0 HA PRO A 8 -3.700 10.784 -0.426 1.00 1.06 H new ATOM 0 HB2 PRO A 8 -4.680 12.805 -2.107 1.00 1.37 H new ATOM 0 HB3 PRO A 8 -2.982 12.584 -1.732 1.00 1.37 H new ATOM 0 HG2 PRO A 8 -4.425 11.969 -4.254 1.00 1.57 H new ATOM 0 HG3 PRO A 8 -2.706 12.198 -4.001 1.00 1.57 H new ATOM 0 HD2 PRO A 8 -4.010 9.697 -4.377 1.00 1.17 H new ATOM 0 HD3 PRO A 8 -2.351 9.917 -3.855 1.00 1.17 H new ATOM 144 N LEU A 9 -6.428 10.168 -2.091 1.00 1.31 N ATOM 145 CA LEU A 9 -7.901 10.310 -2.159 1.00 1.73 C ATOM 146 C LEU A 9 -8.618 9.013 -2.653 1.00 1.71 C ATOM 147 O LEU A 9 -9.828 8.968 -2.794 1.00 2.09 O ATOM 148 CB LEU A 9 -8.208 11.559 -3.038 1.00 2.26 C ATOM 149 CG LEU A 9 -8.502 11.326 -4.547 1.00 2.36 C ATOM 150 CD1 LEU A 9 -10.011 11.121 -4.820 1.00 2.65 C ATOM 151 CD2 LEU A 9 -7.884 12.417 -5.462 1.00 2.70 C ATOM 0 H LEU A 9 -6.022 9.682 -2.890 1.00 1.31 H new ATOM 0 HA LEU A 9 -8.307 10.459 -1.158 1.00 1.73 H new ATOM 0 HB2 LEU A 9 -9.067 12.072 -2.604 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -7.359 12.239 -2.963 1.00 2.26 H new ATOM 0 HG LEU A 9 -8.000 10.395 -4.811 1.00 2.36 H new ATOM 0 HD11 LEU A 9 -10.169 10.962 -5.887 1.00 2.65 H new ATOM 0 HD12 LEU A 9 -10.366 10.252 -4.267 1.00 2.65 H new ATOM 0 HD13 LEU A 9 -10.562 12.005 -4.499 1.00 2.65 H new ATOM 0 HD21 LEU A 9 -8.124 12.198 -6.502 1.00 2.70 H new ATOM 0 HD22 LEU A 9 -8.292 13.391 -5.193 1.00 2.70 H new ATOM 0 HD23 LEU A 9 -6.802 12.429 -5.334 1.00 2.70 H new ATOM 163 N PHE A 10 -7.800 7.977 -2.900 1.00 1.38 N ATOM 164 CA PHE A 10 -8.281 6.736 -3.506 1.00 1.42 C ATOM 165 C PHE A 10 -8.564 5.837 -2.323 1.00 1.46 C ATOM 166 O PHE A 10 -7.950 6.011 -1.285 1.00 1.48 O ATOM 167 CB PHE A 10 -7.145 6.084 -4.298 1.00 1.32 C ATOM 168 CG PHE A 10 -6.817 6.815 -5.566 1.00 1.35 C ATOM 169 CD1 PHE A 10 -6.208 8.062 -5.514 1.00 1.74 C ATOM 170 CD2 PHE A 10 -7.114 6.245 -6.795 1.00 1.75 C ATOM 171 CE1 PHE A 10 -5.907 8.753 -6.680 1.00 1.82 C ATOM 172 CE2 PHE A 10 -6.822 6.933 -7.966 1.00 1.84 C ATOM 173 CZ PHE A 10 -6.225 8.183 -7.902 1.00 1.56 C ATOM 0 H PHE A 10 -6.802 7.980 -2.687 1.00 1.38 H new ATOM 0 HA PHE A 10 -9.135 6.902 -4.162 1.00 1.42 H new ATOM 0 HB2 PHE A 10 -6.254 6.037 -3.672 1.00 1.32 H new ATOM 0 HB3 PHE A 10 -7.420 5.057 -4.538 1.00 1.32 H new ATOM 0 HD1 PHE A 10 -5.966 8.499 -4.556 1.00 1.74 H new ATOM 0 HD2 PHE A 10 -7.572 5.268 -6.842 1.00 1.75 H new ATOM 0 HE1 PHE A 10 -5.431 9.722 -6.635 1.00 1.82 H new ATOM 0 HE2 PHE A 10 -7.059 6.495 -8.924 1.00 1.84 H new ATOM 0 HZ PHE A 10 -6.006 8.718 -8.814 1.00 1.56 H new ATOM 183 N TYR A 11 -9.497 4.907 -2.524 1.00 1.64 N ATOM 184 CA TYR A 11 -9.983 4.027 -1.466 1.00 1.74 C ATOM 185 C TYR A 11 -10.406 2.779 -2.237 1.00 1.87 C ATOM 186 O TYR A 11 -10.764 2.906 -3.391 1.00 2.10 O ATOM 187 CB TYR A 11 -11.115 4.754 -0.684 1.00 1.96 C ATOM 188 CG TYR A 11 -12.193 5.222 -1.623 1.00 2.20 C ATOM 189 CD1 TYR A 11 -12.030 6.399 -2.340 1.00 2.60 C ATOM 190 CD2 TYR A 11 -13.322 4.447 -1.834 1.00 2.59 C ATOM 191 CE1 TYR A 11 -12.941 6.754 -3.325 1.00 2.85 C ATOM 192 CE2 TYR A 11 -14.241 4.798 -2.813 1.00 2.88 C ATOM 193 CZ TYR A 11 -14.031 5.934 -3.571 1.00 2.79 C ATOM 194 OH TYR A 11 -14.897 6.216 -4.606 1.00 3.13 O ATOM 0 H TYR A 11 -9.938 4.743 -3.429 1.00 1.64 H new ATOM 0 HA TYR A 11 -9.267 3.757 -0.690 1.00 1.74 H new ATOM 0 HB2 TYR A 11 -11.541 4.080 0.060 1.00 1.96 H new ATOM 0 HB3 TYR A 11 -10.702 5.605 -0.143 1.00 1.96 H new ATOM 0 HD1 TYR A 11 -11.189 7.043 -2.130 1.00 2.60 H new ATOM 0 HD2 TYR A 11 -13.488 3.565 -1.233 1.00 2.59 H new ATOM 0 HE1 TYR A 11 -12.802 7.661 -3.895 1.00 2.85 H new ATOM 0 HE2 TYR A 11 -15.115 4.187 -2.981 1.00 2.88 H new ATOM 0 HH TYR A 11 -15.604 5.538 -4.635 1.00 3.13 H new ATOM 204 N LYS A 12 -10.267 1.601 -1.620 1.00 1.80 N ATOM 205 CA LYS A 12 -10.676 0.332 -2.224 1.00 1.95 C ATOM 206 C LYS A 12 -10.960 -0.653 -1.098 1.00 1.94 C ATOM 207 O LYS A 12 -10.576 -0.524 0.061 1.00 1.90 O ATOM 208 CB LYS A 12 -9.561 -0.356 -3.101 1.00 2.00 C ATOM 209 CG LYS A 12 -9.643 -0.334 -4.636 1.00 2.28 C ATOM 210 CD LYS A 12 -9.822 0.997 -5.371 1.00 2.14 C ATOM 211 CE LYS A 12 -9.644 0.825 -6.901 1.00 2.36 C ATOM 212 NZ LYS A 12 -10.769 1.287 -7.708 1.00 2.87 N ATOM 0 H LYS A 12 -9.867 1.502 -0.687 1.00 1.80 H new ATOM 0 HA LYS A 12 -11.530 0.563 -2.860 1.00 1.95 H new ATOM 0 HB2 LYS A 12 -8.610 0.099 -2.824 1.00 2.00 H new ATOM 0 HB3 LYS A 12 -9.515 -1.402 -2.798 1.00 2.00 H new ATOM 0 HG2 LYS A 12 -8.732 -0.795 -5.017 1.00 2.28 H new ATOM 0 HG3 LYS A 12 -10.472 -0.979 -4.926 1.00 2.28 H new ATOM 0 HD2 LYS A 12 -10.813 1.400 -5.161 1.00 2.14 H new ATOM 0 HD3 LYS A 12 -9.098 1.721 -4.998 1.00 2.14 H new ATOM 0 HE2 LYS A 12 -8.749 1.364 -7.210 1.00 2.36 H new ATOM 0 HE3 LYS A 12 -9.471 -0.230 -7.115 1.00 2.36 H new ATOM 0 HZ1 LYS A 12 -10.560 1.132 -8.715 1.00 2.87 H new ATOM 0 HZ2 LYS A 12 -11.625 0.757 -7.446 1.00 2.87 H new ATOM 0 HZ3 LYS A 12 -10.924 2.301 -7.538 1.00 2.87 H new ATOM 226 N THR A 13 -11.572 -1.708 -1.648 1.00 2.04 N ATOM 227 CA THR A 13 -11.799 -2.939 -0.961 1.00 2.10 C ATOM 228 C THR A 13 -10.916 -3.992 -1.582 1.00 2.10 C ATOM 229 O THR A 13 -10.437 -3.870 -2.708 1.00 2.30 O ATOM 230 CB THR A 13 -13.303 -3.287 -0.911 1.00 2.27 C ATOM 231 OG1 THR A 13 -13.608 -4.205 -1.945 1.00 1.92 O ATOM 232 CG2 THR A 13 -14.205 -2.071 -1.165 1.00 3.03 C ATOM 0 H THR A 13 -11.923 -1.707 -2.606 1.00 2.04 H new ATOM 0 HA THR A 13 -11.519 -2.864 0.090 1.00 2.10 H new ATOM 0 HB THR A 13 -13.487 -3.684 0.087 1.00 2.27 H new ATOM 0 HG1 THR A 13 -14.562 -4.428 -1.914 1.00 1.92 H new ATOM 0 HG21 THR A 13 -15.250 -2.377 -1.117 1.00 3.03 H new ATOM 0 HG22 THR A 13 -14.014 -1.312 -0.407 1.00 3.03 H new ATOM 0 HG23 THR A 13 -13.992 -1.660 -2.152 1.00 3.03 H new ATOM 240 N CYS A 14 -10.756 -4.996 -0.710 1.00 2.03 N ATOM 241 CA CYS A 14 -10.132 -6.235 -1.078 1.00 2.02 C ATOM 242 C CYS A 14 -11.252 -7.275 -1.067 1.00 2.28 C ATOM 243 O CYS A 14 -12.339 -7.032 -0.544 1.00 2.55 O ATOM 244 CB CYS A 14 -8.981 -6.525 -0.119 1.00 1.93 C ATOM 245 SG CYS A 14 -7.563 -5.592 -0.718 1.00 1.82 S ATOM 0 H CYS A 14 -11.061 -4.955 0.263 1.00 2.03 H new ATOM 0 HA CYS A 14 -9.674 -6.227 -2.067 1.00 2.02 H new ATOM 0 HB2 CYS A 14 -9.239 -6.227 0.897 1.00 1.93 H new ATOM 0 HB3 CYS A 14 -8.759 -7.592 -0.092 1.00 1.93 H new ATOM 250 N PRO A 15 -10.955 -8.409 -1.736 1.00 2.30 N ATOM 251 CA PRO A 15 -11.799 -9.588 -1.647 1.00 2.56 C ATOM 252 C PRO A 15 -11.460 -10.340 -0.319 1.00 2.52 C ATOM 253 O PRO A 15 -11.344 -9.712 0.728 1.00 2.72 O ATOM 254 CB PRO A 15 -11.456 -10.307 -2.965 1.00 2.67 C ATOM 255 CG PRO A 15 -10.015 -9.908 -3.303 1.00 2.46 C ATOM 256 CD PRO A 15 -9.814 -8.553 -2.635 1.00 2.20 C ATOM 0 HA PRO A 15 -12.877 -9.444 -1.576 1.00 2.56 H new ATOM 0 HB2 PRO A 15 -11.546 -11.388 -2.854 1.00 2.67 H new ATOM 0 HB3 PRO A 15 -12.140 -10.010 -3.760 1.00 2.67 H new ATOM 0 HG2 PRO A 15 -9.303 -10.643 -2.927 1.00 2.46 H new ATOM 0 HG3 PRO A 15 -9.866 -9.843 -4.381 1.00 2.46 H new ATOM 0 HD2 PRO A 15 -8.872 -8.517 -2.088 1.00 2.20 H new ATOM 0 HD3 PRO A 15 -9.786 -7.749 -3.371 1.00 2.20 H new ATOM 264 N ALA A 16 -11.292 -11.685 -0.426 1.00 2.63 N ATOM 265 CA ALA A 16 -11.211 -12.559 0.751 1.00 2.76 C ATOM 266 C ALA A 16 -10.077 -13.597 0.578 1.00 2.61 C ATOM 267 O ALA A 16 -10.066 -14.644 1.204 1.00 2.83 O ATOM 268 CB ALA A 16 -12.580 -13.251 0.891 1.00 3.33 C ATOM 0 H ALA A 16 -11.211 -12.176 -1.317 1.00 2.63 H new ATOM 0 HA ALA A 16 -10.981 -11.986 1.649 1.00 2.76 H new ATOM 0 HB1 ALA A 16 -12.566 -13.913 1.757 1.00 3.33 H new ATOM 0 HB2 ALA A 16 -13.357 -12.498 1.023 1.00 3.33 H new ATOM 0 HB3 ALA A 16 -12.787 -13.832 -0.007 1.00 3.33 H new ATOM 274 N GLY A 17 -9.165 -13.251 -0.354 1.00 2.43 N ATOM 275 CA GLY A 17 -7.994 -14.089 -0.631 1.00 2.46 C ATOM 276 C GLY A 17 -6.727 -13.390 -0.127 1.00 2.30 C ATOM 277 O GLY A 17 -5.611 -13.812 -0.386 1.00 2.40 O ATOM 0 H GLY A 17 -9.221 -12.404 -0.920 1.00 2.43 H new ATOM 0 HA2 GLY A 17 -8.105 -15.058 -0.144 1.00 2.46 H new ATOM 0 HA3 GLY A 17 -7.915 -14.278 -1.702 1.00 2.46 H new ATOM 281 N LYS A 18 -6.983 -12.234 0.507 1.00 2.24 N ATOM 282 CA LYS A 18 -5.917 -11.431 1.068 1.00 2.22 C ATOM 283 C LYS A 18 -6.266 -10.978 2.473 1.00 2.40 C ATOM 284 O LYS A 18 -7.405 -10.759 2.888 1.00 2.85 O ATOM 285 CB LYS A 18 -5.567 -10.170 0.230 1.00 2.19 C ATOM 286 CG LYS A 18 -4.503 -10.468 -0.849 1.00 2.59 C ATOM 287 CD LYS A 18 -5.171 -10.883 -2.176 1.00 2.86 C ATOM 288 CE LYS A 18 -4.193 -11.427 -3.246 1.00 3.41 C ATOM 289 NZ LYS A 18 -4.624 -11.286 -4.659 1.00 3.89 N ATOM 0 H LYS A 18 -7.918 -11.848 0.637 1.00 2.24 H new ATOM 0 HA LYS A 18 -5.045 -12.085 1.069 1.00 2.22 H new ATOM 0 HB2 LYS A 18 -6.470 -9.790 -0.247 1.00 2.19 H new ATOM 0 HB3 LYS A 18 -5.202 -9.385 0.892 1.00 2.19 H new ATOM 0 HG2 LYS A 18 -3.883 -9.586 -1.009 1.00 2.59 H new ATOM 0 HG3 LYS A 18 -3.842 -11.264 -0.505 1.00 2.59 H new ATOM 0 HD2 LYS A 18 -5.921 -11.645 -1.967 1.00 2.86 H new ATOM 0 HD3 LYS A 18 -5.697 -10.022 -2.588 1.00 2.86 H new ATOM 0 HE2 LYS A 18 -3.237 -10.918 -3.127 1.00 3.41 H new ATOM 0 HE3 LYS A 18 -4.018 -12.484 -3.045 1.00 3.41 H new ATOM 0 HZ1 LYS A 18 -3.895 -11.683 -5.286 1.00 3.89 H new ATOM 0 HZ2 LYS A 18 -5.518 -11.797 -4.802 1.00 3.89 H new ATOM 0 HZ3 LYS A 18 -4.761 -10.279 -4.881 1.00 3.89 H new ATOM 303 N ASN A 19 -5.120 -10.800 3.110 1.00 2.23 N ATOM 304 CA ASN A 19 -4.965 -10.468 4.497 1.00 2.44 C ATOM 305 C ASN A 19 -4.823 -8.925 4.543 1.00 2.22 C ATOM 306 O ASN A 19 -5.762 -8.268 4.897 1.00 2.47 O ATOM 307 CB ASN A 19 -3.883 -11.402 5.107 1.00 2.76 C ATOM 308 CG ASN A 19 -4.409 -12.869 5.209 1.00 3.12 C ATOM 309 OD1 ASN A 19 -5.453 -13.205 4.672 1.00 3.66 O ATOM 310 ND2 ASN A 19 -3.642 -13.734 5.911 1.00 3.25 N ATOM 0 H ASN A 19 -4.223 -10.892 2.633 1.00 2.23 H new ATOM 0 HA ASN A 19 -5.801 -10.668 5.167 1.00 2.44 H new ATOM 0 HB2 ASN A 19 -2.984 -11.375 4.491 1.00 2.76 H new ATOM 0 HB3 ASN A 19 -3.602 -11.042 6.097 1.00 2.76 H new ATOM 0 HD21 ASN A 19 -3.929 -14.708 6.007 1.00 3.25 H new ATOM 0 HD22 ASN A 19 -2.776 -13.412 6.344 1.00 3.25 H new ATOM 317 N LEU A 20 -3.655 -8.344 4.194 1.00 1.88 N ATOM 318 CA LEU A 20 -3.570 -6.925 4.562 1.00 1.77 C ATOM 319 C LEU A 20 -3.672 -6.016 3.278 1.00 1.64 C ATOM 320 O LEU A 20 -4.288 -6.400 2.324 1.00 1.64 O ATOM 321 CB LEU A 20 -2.536 -6.690 5.632 1.00 1.78 C ATOM 322 CG LEU A 20 -1.223 -7.520 5.837 1.00 1.87 C ATOM 323 CD1 LEU A 20 -0.304 -6.469 6.520 1.00 2.03 C ATOM 324 CD2 LEU A 20 -0.760 -9.110 5.937 1.00 2.42 C ATOM 0 H LEU A 20 -2.857 -8.769 3.721 1.00 1.88 H new ATOM 0 HA LEU A 20 -4.441 -6.564 5.110 1.00 1.77 H new ATOM 0 HB2 LEU A 20 -2.215 -5.655 5.510 1.00 1.78 H new ATOM 0 HB3 LEU A 20 -3.073 -6.748 6.579 1.00 1.78 H new ATOM 0 HG LEU A 20 -1.302 -8.126 4.934 1.00 1.87 H new ATOM 0 HD11 LEU A 20 0.668 -6.916 6.727 1.00 2.03 H new ATOM 0 HD12 LEU A 20 -0.176 -5.613 5.858 1.00 2.03 H new ATOM 0 HD13 LEU A 20 -0.759 -6.140 7.454 1.00 2.03 H new ATOM 0 HD21 LEU A 20 0.317 -9.166 6.092 1.00 2.42 H new ATOM 0 HD22 LEU A 20 -1.272 -9.586 6.773 1.00 2.42 H new ATOM 0 HD23 LEU A 20 -1.021 -9.624 5.012 1.00 2.42 H new ATOM 336 N CYS A 21 -3.118 -4.766 3.341 1.00 1.55 N ATOM 337 CA CYS A 21 -3.061 -3.812 2.209 1.00 1.43 C ATOM 338 C CYS A 21 -1.866 -2.999 2.576 1.00 1.35 C ATOM 339 O CYS A 21 -1.544 -2.802 3.731 1.00 1.48 O ATOM 340 CB CYS A 21 -4.309 -2.908 2.153 1.00 1.50 C ATOM 341 SG CYS A 21 -4.871 -2.114 0.626 1.00 1.50 S ATOM 0 H CYS A 21 -2.696 -4.398 4.194 1.00 1.55 H new ATOM 0 HA CYS A 21 -3.015 -4.299 1.235 1.00 1.43 H new ATOM 0 HB2 CYS A 21 -5.144 -3.507 2.518 1.00 1.50 H new ATOM 0 HB3 CYS A 21 -4.148 -2.110 2.878 1.00 1.50 H new ATOM 346 N TYR A 22 -1.197 -2.528 1.544 1.00 1.19 N ATOM 347 CA TYR A 22 0.011 -1.787 1.768 1.00 1.12 C ATOM 348 C TYR A 22 0.014 -0.778 0.673 1.00 0.99 C ATOM 349 O TYR A 22 -0.412 -1.029 -0.439 1.00 1.05 O ATOM 350 CB TYR A 22 1.267 -2.663 1.664 1.00 1.14 C ATOM 351 CG TYR A 22 1.546 -2.947 0.230 1.00 1.09 C ATOM 352 CD1 TYR A 22 0.630 -3.662 -0.519 1.00 1.61 C ATOM 353 CD2 TYR A 22 2.662 -2.403 -0.378 1.00 1.60 C ATOM 354 CE1 TYR A 22 0.787 -3.826 -1.876 1.00 1.65 C ATOM 355 CE2 TYR A 22 2.830 -2.573 -1.738 1.00 1.55 C ATOM 356 CZ TYR A 22 1.875 -3.257 -2.478 1.00 1.08 C ATOM 357 OH TYR A 22 1.975 -3.358 -3.839 1.00 1.13 O ATOM 0 H TYR A 22 -1.466 -2.644 0.567 1.00 1.19 H new ATOM 0 HA TYR A 22 0.034 -1.359 2.770 1.00 1.12 H new ATOM 0 HB2 TYR A 22 2.118 -2.156 2.119 1.00 1.14 H new ATOM 0 HB3 TYR A 22 1.122 -3.595 2.210 1.00 1.14 H new ATOM 0 HD1 TYR A 22 -0.226 -4.101 -0.029 1.00 1.61 H new ATOM 0 HD2 TYR A 22 3.390 -1.854 0.201 1.00 1.60 H new ATOM 0 HE1 TYR A 22 0.068 -4.390 -2.452 1.00 1.65 H new ATOM 0 HE2 TYR A 22 3.706 -2.173 -2.227 1.00 1.55 H new ATOM 0 HH TYR A 22 2.793 -2.911 -4.141 1.00 1.13 H new ATOM 367 N LYS A 23 0.505 0.371 1.048 1.00 0.86 N ATOM 368 CA LYS A 23 0.697 1.369 0.033 1.00 0.74 C ATOM 369 C LYS A 23 2.131 1.186 -0.459 1.00 0.64 C ATOM 370 O LYS A 23 3.056 1.225 0.344 1.00 0.63 O ATOM 371 CB LYS A 23 0.403 2.736 0.623 1.00 0.73 C ATOM 372 CG LYS A 23 -0.661 2.776 1.727 1.00 1.00 C ATOM 373 CD LYS A 23 -0.727 4.208 2.230 1.00 1.21 C ATOM 374 CE LYS A 23 -1.721 4.599 3.303 1.00 1.28 C ATOM 375 NZ LYS A 23 -1.332 5.901 3.850 1.00 1.76 N ATOM 0 H LYS A 23 0.768 0.632 1.998 1.00 0.86 H new ATOM 0 HA LYS A 23 0.023 1.274 -0.819 1.00 0.74 H new ATOM 0 HB2 LYS A 23 1.331 3.144 1.025 1.00 0.73 H new ATOM 0 HB3 LYS A 23 0.087 3.398 -0.183 1.00 0.73 H new ATOM 0 HG2 LYS A 23 -1.629 2.458 1.341 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -0.402 2.094 2.537 1.00 1.00 H new ATOM 0 HD2 LYS A 23 0.265 4.465 2.601 1.00 1.21 H new ATOM 0 HD3 LYS A 23 -0.919 4.844 1.366 1.00 1.21 H new ATOM 0 HE2 LYS A 23 -2.727 4.649 2.886 1.00 1.28 H new ATOM 0 HE3 LYS A 23 -1.740 3.848 4.092 1.00 1.28 H new ATOM 0 HZ1 LYS A 23 -2.007 6.183 4.589 1.00 1.76 H new ATOM 0 HZ2 LYS A 23 -0.378 5.835 4.259 1.00 1.76 H new ATOM 0 HZ3 LYS A 23 -1.334 6.611 3.090 1.00 1.76 H new ATOM 389 N MET A 24 2.253 0.964 -1.773 1.00 0.60 N ATOM 390 CA MET A 24 3.567 0.949 -2.383 1.00 0.53 C ATOM 391 C MET A 24 3.888 2.403 -2.774 1.00 0.40 C ATOM 392 O MET A 24 3.194 2.989 -3.608 1.00 0.43 O ATOM 393 CB MET A 24 3.526 0.087 -3.656 1.00 0.59 C ATOM 394 CG MET A 24 4.918 -0.316 -4.160 1.00 1.01 C ATOM 395 SD MET A 24 4.986 -0.171 -5.951 1.00 1.13 S ATOM 396 CE MET A 24 5.572 1.521 -6.055 1.00 0.88 C ATOM 0 H MET A 24 1.475 0.798 -2.411 1.00 0.60 H new ATOM 0 HA MET A 24 4.315 0.542 -1.702 1.00 0.53 H new ATOM 0 HB2 MET A 24 2.944 -0.813 -3.459 1.00 0.59 H new ATOM 0 HB3 MET A 24 3.007 0.636 -4.442 1.00 0.59 H new ATOM 0 HG2 MET A 24 5.677 0.321 -3.706 1.00 1.01 H new ATOM 0 HG3 MET A 24 5.140 -1.340 -3.861 1.00 1.01 H new ATOM 0 HE1 MET A 24 5.681 1.805 -7.102 1.00 0.88 H new ATOM 0 HE2 MET A 24 4.855 2.185 -5.572 1.00 0.88 H new ATOM 0 HE3 MET A 24 6.537 1.603 -5.555 1.00 0.88 H new ATOM 406 N PHE A 25 4.944 2.936 -2.143 1.00 0.33 N ATOM 407 CA PHE A 25 5.471 4.268 -2.460 1.00 0.26 C ATOM 408 C PHE A 25 6.936 4.141 -2.890 1.00 0.29 C ATOM 409 O PHE A 25 7.384 3.024 -3.081 1.00 0.36 O ATOM 410 CB PHE A 25 5.262 5.225 -1.276 1.00 0.30 C ATOM 411 CG PHE A 25 3.846 5.269 -0.778 1.00 0.24 C ATOM 412 CD1 PHE A 25 2.805 5.637 -1.625 1.00 1.11 C ATOM 413 CD2 PHE A 25 3.574 4.979 0.552 1.00 1.35 C ATOM 414 CE1 PHE A 25 1.524 5.816 -1.148 1.00 1.13 C ATOM 415 CE2 PHE A 25 2.343 5.341 1.063 1.00 1.38 C ATOM 416 CZ PHE A 25 1.330 5.792 0.228 1.00 0.43 C ATOM 0 H PHE A 25 5.454 2.457 -1.401 1.00 0.33 H new ATOM 0 HA PHE A 25 4.925 4.704 -3.296 1.00 0.26 H new ATOM 0 HB2 PHE A 25 5.916 4.925 -0.458 1.00 0.30 H new ATOM 0 HB3 PHE A 25 5.564 6.229 -1.574 1.00 0.30 H new ATOM 0 HD1 PHE A 25 3.004 5.785 -2.676 1.00 1.11 H new ATOM 0 HD2 PHE A 25 4.306 4.483 1.171 1.00 1.35 H new ATOM 0 HE1 PHE A 25 0.696 5.970 -1.824 1.00 1.13 H new ATOM 0 HE2 PHE A 25 2.166 5.272 2.126 1.00 1.38 H new ATOM 0 HZ PHE A 25 0.392 6.124 0.647 1.00 0.43 H new ATOM 426 N MET A 26 7.632 5.288 -3.023 1.00 0.26 N ATOM 427 CA MET A 26 8.997 5.375 -3.557 1.00 0.31 C ATOM 428 C MET A 26 9.779 6.393 -2.687 1.00 0.25 C ATOM 429 O MET A 26 9.159 7.158 -1.946 1.00 0.31 O ATOM 430 CB MET A 26 8.968 5.833 -5.040 1.00 0.41 C ATOM 431 CG MET A 26 8.432 4.760 -6.007 1.00 0.89 C ATOM 432 SD MET A 26 8.481 5.317 -7.728 1.00 1.18 S ATOM 433 CE MET A 26 9.769 4.164 -8.379 1.00 1.61 C ATOM 0 H MET A 26 7.249 6.195 -2.756 1.00 0.26 H new ATOM 0 HA MET A 26 9.482 4.400 -3.524 1.00 0.31 H new ATOM 0 HB2 MET A 26 8.350 6.727 -5.123 1.00 0.41 H new ATOM 0 HB3 MET A 26 9.976 6.113 -5.345 1.00 0.41 H new ATOM 0 HG2 MET A 26 9.023 3.850 -5.903 1.00 0.89 H new ATOM 0 HG3 MET A 26 7.407 4.507 -5.736 1.00 0.89 H new ATOM 0 HE1 MET A 26 9.933 4.363 -9.438 1.00 1.61 H new ATOM 0 HE2 MET A 26 10.700 4.313 -7.833 1.00 1.61 H new ATOM 0 HE3 MET A 26 9.434 3.135 -8.251 1.00 1.61 H new ATOM 443 N VAL A 27 11.131 6.338 -2.812 1.00 0.35 N ATOM 444 CA VAL A 27 12.053 7.125 -1.974 1.00 0.40 C ATOM 445 C VAL A 27 12.877 8.153 -2.807 1.00 0.45 C ATOM 446 O VAL A 27 13.525 9.017 -2.245 1.00 1.10 O ATOM 447 CB VAL A 27 12.969 6.153 -1.184 1.00 0.70 C ATOM 448 CG1 VAL A 27 13.996 6.886 -0.304 1.00 0.81 C ATOM 449 CG2 VAL A 27 12.214 5.155 -0.290 1.00 1.07 C ATOM 0 H VAL A 27 11.604 5.747 -3.496 1.00 0.35 H new ATOM 0 HA VAL A 27 11.469 7.718 -1.271 1.00 0.40 H new ATOM 0 HB VAL A 27 13.476 5.597 -1.973 1.00 0.70 H new ATOM 0 HG11 VAL A 27 14.609 6.156 0.225 1.00 0.81 H new ATOM 0 HG12 VAL A 27 14.634 7.509 -0.931 1.00 0.81 H new ATOM 0 HG13 VAL A 27 13.474 7.513 0.419 1.00 0.81 H new ATOM 0 HG21 VAL A 27 12.930 4.514 0.225 1.00 1.07 H new ATOM 0 HG22 VAL A 27 11.621 5.701 0.444 1.00 1.07 H new ATOM 0 HG23 VAL A 27 11.555 4.542 -0.905 1.00 1.07 H new ATOM 459 N SER A 28 12.829 8.071 -4.151 1.00 0.71 N ATOM 460 CA SER A 28 13.686 8.925 -4.993 1.00 0.98 C ATOM 461 C SER A 28 12.901 10.163 -5.427 1.00 0.80 C ATOM 462 O SER A 28 13.365 10.980 -6.195 1.00 1.17 O ATOM 463 CB SER A 28 14.102 8.062 -6.200 1.00 1.51 C ATOM 464 OG SER A 28 14.200 6.725 -5.724 1.00 2.34 O ATOM 0 H SER A 28 12.220 7.436 -4.667 1.00 0.71 H new ATOM 0 HA SER A 28 14.570 9.278 -4.462 1.00 0.98 H new ATOM 0 HB2 SER A 28 13.367 8.136 -7.002 1.00 1.51 H new ATOM 0 HB3 SER A 28 15.055 8.399 -6.609 1.00 1.51 H new ATOM 0 HG SER A 28 14.462 6.134 -6.460 1.00 2.34 H new ATOM 470 N ASN A 29 11.635 10.195 -4.974 1.00 0.80 N ATOM 471 CA ASN A 29 10.660 11.030 -5.678 1.00 1.38 C ATOM 472 C ASN A 29 10.191 12.103 -4.693 1.00 0.79 C ATOM 473 O ASN A 29 10.682 12.218 -3.585 1.00 1.14 O ATOM 474 CB ASN A 29 9.568 10.140 -6.338 1.00 2.33 C ATOM 475 CG ASN A 29 9.198 10.627 -7.759 1.00 3.28 C ATOM 476 OD1 ASN A 29 8.076 11.038 -8.011 1.00 3.79 O ATOM 477 ND2 ASN A 29 10.195 10.549 -8.644 1.00 3.94 N ATOM 0 H ASN A 29 11.281 9.681 -4.167 1.00 0.80 H new ATOM 0 HA ASN A 29 11.077 11.567 -6.530 1.00 1.38 H new ATOM 0 HB2 ASN A 29 9.923 9.111 -6.389 1.00 2.33 H new ATOM 0 HB3 ASN A 29 8.676 10.139 -5.712 1.00 2.33 H new ATOM 0 HD21 ASN A 29 10.045 10.845 -9.609 1.00 3.94 H new ATOM 0 HD22 ASN A 29 11.106 10.193 -8.355 1.00 3.94 H new ATOM 484 N LEU A 30 9.234 12.859 -5.215 1.00 1.00 N ATOM 485 CA LEU A 30 8.874 14.244 -4.907 1.00 1.03 C ATOM 486 C LEU A 30 7.601 14.294 -4.045 1.00 0.57 C ATOM 487 O LEU A 30 7.110 15.297 -3.555 1.00 1.03 O ATOM 488 CB LEU A 30 8.462 14.717 -6.304 1.00 1.95 C ATOM 489 CG LEU A 30 9.566 14.768 -7.376 1.00 2.91 C ATOM 490 CD1 LEU A 30 8.852 14.799 -8.768 1.00 3.79 C ATOM 491 CD2 LEU A 30 10.606 15.847 -6.999 1.00 3.52 C ATOM 0 H LEU A 30 8.625 12.481 -5.941 1.00 1.00 H new ATOM 0 HA LEU A 30 9.656 14.800 -4.390 1.00 1.03 H new ATOM 0 HB2 LEU A 30 7.669 14.061 -6.664 1.00 1.95 H new ATOM 0 HB3 LEU A 30 8.033 15.715 -6.211 1.00 1.95 H new ATOM 0 HG LEU A 30 10.208 13.889 -7.441 1.00 2.91 H new ATOM 0 HD11 LEU A 30 9.600 14.836 -9.560 1.00 3.79 H new ATOM 0 HD12 LEU A 30 8.243 13.902 -8.885 1.00 3.79 H new ATOM 0 HD13 LEU A 30 8.214 15.681 -8.830 1.00 3.79 H new ATOM 0 HD21 LEU A 30 11.386 15.881 -7.759 1.00 3.52 H new ATOM 0 HD22 LEU A 30 10.116 16.819 -6.938 1.00 3.52 H new ATOM 0 HD23 LEU A 30 11.050 15.603 -6.034 1.00 3.52 H new ATOM 503 N THR A 31 7.067 13.078 -4.065 1.00 0.53 N ATOM 504 CA THR A 31 5.891 12.676 -3.402 1.00 1.18 C ATOM 505 C THR A 31 6.482 11.699 -2.380 1.00 1.19 C ATOM 506 O THR A 31 7.623 11.757 -1.964 1.00 2.20 O ATOM 507 CB THR A 31 4.949 12.106 -4.520 1.00 1.81 C ATOM 508 OG1 THR A 31 5.657 11.427 -5.542 1.00 2.18 O ATOM 509 CG2 THR A 31 4.076 13.213 -5.104 1.00 2.68 C ATOM 0 H THR A 31 7.495 12.315 -4.589 1.00 0.53 H new ATOM 0 HA THR A 31 5.264 13.399 -2.880 1.00 1.18 H new ATOM 0 HB THR A 31 4.307 11.365 -4.044 1.00 1.81 H new ATOM 0 HG1 THR A 31 5.024 11.091 -6.211 1.00 2.18 H new ATOM 0 HG21 THR A 31 3.430 12.797 -5.877 1.00 2.68 H new ATOM 0 HG22 THR A 31 3.463 13.648 -4.314 1.00 2.68 H new ATOM 0 HG23 THR A 31 4.710 13.986 -5.538 1.00 2.68 H new ATOM 517 N VAL A 32 5.573 10.849 -2.033 1.00 0.26 N ATOM 518 CA VAL A 32 5.490 10.056 -0.847 1.00 0.34 C ATOM 519 C VAL A 32 4.271 9.237 -1.274 1.00 0.43 C ATOM 520 O VAL A 32 4.370 8.015 -1.298 1.00 0.59 O ATOM 521 CB VAL A 32 5.350 10.859 0.493 1.00 0.33 C ATOM 522 CG1 VAL A 32 4.778 9.986 1.641 1.00 0.66 C ATOM 523 CG2 VAL A 32 6.642 11.634 0.920 1.00 0.88 C ATOM 0 H VAL A 32 4.777 10.672 -2.645 1.00 0.26 H new ATOM 0 HA VAL A 32 6.378 9.486 -0.574 1.00 0.34 H new ATOM 0 HB VAL A 32 4.617 11.638 0.281 1.00 0.33 H new ATOM 0 HG11 VAL A 32 4.699 10.585 2.549 1.00 0.66 H new ATOM 0 HG12 VAL A 32 3.791 9.619 1.361 1.00 0.66 H new ATOM 0 HG13 VAL A 32 5.442 9.141 1.821 1.00 0.66 H new ATOM 0 HG21 VAL A 32 6.457 12.161 1.856 1.00 0.88 H new ATOM 0 HG22 VAL A 32 7.461 10.928 1.057 1.00 0.88 H new ATOM 0 HG23 VAL A 32 6.908 12.353 0.145 1.00 0.88 H new ATOM 533 N PRO A 33 3.127 9.865 -1.713 1.00 0.38 N ATOM 534 CA PRO A 33 2.060 9.050 -2.298 1.00 0.50 C ATOM 535 C PRO A 33 2.357 8.619 -3.764 1.00 0.45 C ATOM 536 O PRO A 33 2.971 9.347 -4.525 1.00 0.53 O ATOM 537 CB PRO A 33 0.806 9.895 -2.109 1.00 0.57 C ATOM 538 CG PRO A 33 1.292 11.338 -2.211 1.00 0.48 C ATOM 539 CD PRO A 33 2.762 11.314 -1.733 1.00 0.33 C ATOM 0 HA PRO A 33 1.948 8.081 -1.812 1.00 0.50 H new ATOM 0 HB2 PRO A 33 0.060 9.673 -2.873 1.00 0.57 H new ATOM 0 HB3 PRO A 33 0.340 9.701 -1.143 1.00 0.57 H new ATOM 0 HG2 PRO A 33 1.218 11.705 -3.235 1.00 0.48 H new ATOM 0 HG3 PRO A 33 0.688 12.000 -1.590 1.00 0.48 H new ATOM 0 HD2 PRO A 33 3.408 11.876 -2.408 1.00 0.33 H new ATOM 0 HD3 PRO A 33 2.865 11.763 -0.745 1.00 0.33 H new ATOM 547 N VAL A 34 1.931 7.359 -4.029 1.00 0.39 N ATOM 548 CA VAL A 34 2.171 6.596 -5.260 1.00 0.41 C ATOM 549 C VAL A 34 1.034 5.565 -5.402 1.00 0.47 C ATOM 550 O VAL A 34 0.200 5.756 -6.261 1.00 0.52 O ATOM 551 CB VAL A 34 3.540 5.871 -5.376 1.00 0.44 C ATOM 552 CG1 VAL A 34 3.717 5.186 -6.755 1.00 0.46 C ATOM 553 CG2 VAL A 34 4.779 6.728 -5.049 1.00 0.55 C ATOM 0 H VAL A 34 1.384 6.829 -3.350 1.00 0.39 H new ATOM 0 HA VAL A 34 2.195 7.332 -6.063 1.00 0.41 H new ATOM 0 HB VAL A 34 3.492 5.116 -4.592 1.00 0.44 H new ATOM 0 HG11 VAL A 34 4.687 4.691 -6.794 1.00 0.46 H new ATOM 0 HG12 VAL A 34 2.927 4.448 -6.899 1.00 0.46 H new ATOM 0 HG13 VAL A 34 3.661 5.936 -7.544 1.00 0.46 H new ATOM 0 HG21 VAL A 34 5.679 6.124 -5.162 1.00 0.55 H new ATOM 0 HG22 VAL A 34 4.824 7.577 -5.731 1.00 0.55 H new ATOM 0 HG23 VAL A 34 4.711 7.090 -4.023 1.00 0.55 H new ATOM 563 N LYS A 35 0.966 4.500 -4.548 1.00 0.51 N ATOM 564 CA LYS A 35 -0.124 3.510 -4.709 1.00 0.60 C ATOM 565 C LYS A 35 -0.429 2.763 -3.412 1.00 0.63 C ATOM 566 O LYS A 35 0.135 3.063 -2.372 1.00 0.60 O ATOM 567 CB LYS A 35 0.297 2.466 -5.766 1.00 0.67 C ATOM 568 CG LYS A 35 -0.043 2.852 -7.218 1.00 1.43 C ATOM 569 CD LYS A 35 1.007 2.365 -8.230 1.00 1.74 C ATOM 570 CE LYS A 35 0.366 2.057 -9.608 1.00 2.25 C ATOM 571 NZ LYS A 35 1.254 1.359 -10.555 1.00 2.71 N ATOM 0 H LYS A 35 1.617 4.317 -3.785 1.00 0.51 H new ATOM 0 HA LYS A 35 -1.017 4.058 -5.011 1.00 0.60 H new ATOM 0 HB2 LYS A 35 1.372 2.303 -5.689 1.00 0.67 H new ATOM 0 HB3 LYS A 35 -0.186 1.517 -5.533 1.00 0.67 H new ATOM 0 HG2 LYS A 35 -1.015 2.434 -7.481 1.00 1.43 H new ATOM 0 HG3 LYS A 35 -0.132 3.936 -7.289 1.00 1.43 H new ATOM 0 HD2 LYS A 35 1.780 3.124 -8.348 1.00 1.74 H new ATOM 0 HD3 LYS A 35 1.496 1.470 -7.846 1.00 1.74 H new ATOM 0 HE2 LYS A 35 -0.526 1.450 -9.452 1.00 2.25 H new ATOM 0 HE3 LYS A 35 0.039 2.994 -10.060 1.00 2.25 H new ATOM 0 HZ1 LYS A 35 0.747 1.193 -11.448 1.00 2.71 H new ATOM 0 HZ2 LYS A 35 2.095 1.943 -10.738 1.00 2.71 H new ATOM 0 HZ3 LYS A 35 1.547 0.448 -10.149 1.00 2.71 H new ATOM 585 N ARG A 36 -1.313 1.743 -3.575 1.00 0.75 N ATOM 586 CA ARG A 36 -1.558 0.642 -2.646 1.00 0.83 C ATOM 587 C ARG A 36 -2.154 -0.524 -3.454 1.00 0.96 C ATOM 588 O ARG A 36 -2.528 -0.349 -4.613 1.00 1.03 O ATOM 589 CB ARG A 36 -2.460 1.210 -1.530 1.00 0.87 C ATOM 590 CG ARG A 36 -3.117 0.257 -0.521 1.00 1.23 C ATOM 591 CD ARG A 36 -3.736 0.959 0.691 1.00 1.23 C ATOM 592 NE ARG A 36 -3.086 0.503 1.934 1.00 1.77 N ATOM 593 CZ ARG A 36 -3.245 1.215 3.088 1.00 1.82 C ATOM 594 NH1 ARG A 36 -4.219 2.098 3.147 1.00 2.30 N ATOM 595 NH2 ARG A 36 -2.404 0.932 4.070 1.00 2.10 N ATOM 0 H ARG A 36 -1.898 1.677 -4.408 1.00 0.75 H new ATOM 0 HA ARG A 36 -0.668 0.240 -2.162 1.00 0.83 H new ATOM 0 HB2 ARG A 36 -1.864 1.924 -0.962 1.00 0.87 H new ATOM 0 HB3 ARG A 36 -3.259 1.774 -2.013 1.00 0.87 H new ATOM 0 HG2 ARG A 36 -3.892 -0.316 -1.030 1.00 1.23 H new ATOM 0 HG3 ARG A 36 -2.370 -0.456 -0.172 1.00 1.23 H new ATOM 0 HD2 ARG A 36 -3.626 2.039 0.590 1.00 1.23 H new ATOM 0 HD3 ARG A 36 -4.805 0.750 0.734 1.00 1.23 H new ATOM 0 HE ARG A 36 -2.518 -0.344 1.931 1.00 1.77 H new ATOM 0 HH11 ARG A 36 -4.832 2.236 2.343 1.00 2.30 H new ATOM 0 HH12 ARG A 36 -4.361 2.644 3.997 1.00 2.30 H new ATOM 0 HH21 ARG A 36 -1.689 0.217 3.939 1.00 2.10 H new ATOM 0 HH22 ARG A 36 -2.471 1.429 4.958 1.00 2.10 H new ATOM 609 N GLY A 37 -2.160 -1.682 -2.782 1.00 1.03 N ATOM 610 CA GLY A 37 -2.890 -2.882 -3.157 1.00 1.15 C ATOM 611 C GLY A 37 -3.136 -3.591 -1.834 1.00 1.23 C ATOM 612 O GLY A 37 -2.894 -2.978 -0.803 1.00 1.21 O ATOM 0 H GLY A 37 -1.627 -1.805 -1.921 1.00 1.03 H new ATOM 0 HA2 GLY A 37 -3.826 -2.639 -3.660 1.00 1.15 H new ATOM 0 HA3 GLY A 37 -2.312 -3.503 -3.841 1.00 1.15 H new ATOM 616 N CYS A 38 -3.585 -4.842 -1.937 1.00 1.32 N ATOM 617 CA CYS A 38 -3.717 -5.782 -0.822 1.00 1.41 C ATOM 618 C CYS A 38 -2.350 -6.466 -0.607 1.00 1.38 C ATOM 619 O CYS A 38 -1.404 -6.118 -1.318 1.00 1.30 O ATOM 620 CB CYS A 38 -4.828 -6.775 -1.174 1.00 1.53 C ATOM 621 SG CYS A 38 -6.108 -6.723 0.095 1.00 1.89 S ATOM 0 H CYS A 38 -3.877 -5.243 -2.828 1.00 1.32 H new ATOM 0 HA CYS A 38 -3.991 -5.290 0.111 1.00 1.41 H new ATOM 0 HB2 CYS A 38 -5.255 -6.529 -2.146 1.00 1.53 H new ATOM 0 HB3 CYS A 38 -4.419 -7.782 -1.251 1.00 1.53 H new ATOM 626 N ILE A 39 -2.301 -7.430 0.342 1.00 1.46 N ATOM 627 CA ILE A 39 -1.119 -8.243 0.679 1.00 1.46 C ATOM 628 C ILE A 39 -1.623 -9.583 1.283 1.00 1.61 C ATOM 629 O ILE A 39 -2.777 -9.687 1.715 1.00 1.72 O ATOM 630 CB ILE A 39 -0.192 -7.459 1.656 1.00 1.39 C ATOM 631 CG1 ILE A 39 0.856 -6.669 0.871 1.00 1.27 C ATOM 632 CG2 ILE A 39 0.556 -8.320 2.679 1.00 1.44 C ATOM 633 CD1 ILE A 39 1.914 -5.998 1.762 1.00 1.23 C ATOM 0 H ILE A 39 -3.113 -7.668 0.911 1.00 1.46 H new ATOM 0 HA ILE A 39 -0.521 -8.459 -0.206 1.00 1.46 H new ATOM 0 HB ILE A 39 -0.873 -6.814 2.212 1.00 1.39 H new ATOM 0 HG12 ILE A 39 1.355 -7.339 0.171 1.00 1.27 H new ATOM 0 HG13 ILE A 39 0.354 -5.904 0.278 1.00 1.27 H new ATOM 0 HG21 ILE A 39 1.173 -7.681 3.311 1.00 1.44 H new ATOM 0 HG22 ILE A 39 -0.163 -8.857 3.298 1.00 1.44 H new ATOM 0 HG23 ILE A 39 1.191 -9.036 2.157 1.00 1.44 H new ATOM 0 HD11 ILE A 39 2.624 -5.456 1.138 1.00 1.23 H new ATOM 0 HD12 ILE A 39 1.426 -5.303 2.445 1.00 1.23 H new ATOM 0 HD13 ILE A 39 2.443 -6.759 2.336 1.00 1.23 H new ATOM 645 N ASP A 40 -0.666 -10.539 1.327 1.00 1.63 N ATOM 646 CA ASP A 40 -0.770 -11.840 2.007 1.00 1.79 C ATOM 647 C ASP A 40 0.248 -11.976 3.200 1.00 1.80 C ATOM 648 O ASP A 40 0.016 -12.649 4.198 1.00 1.93 O ATOM 649 CB ASP A 40 -0.511 -12.925 0.931 1.00 1.90 C ATOM 650 CG ASP A 40 -1.358 -14.191 1.090 1.00 2.21 C ATOM 651 OD1 ASP A 40 -2.066 -14.323 2.085 1.00 2.49 O ATOM 652 OD2 ASP A 40 -1.310 -15.044 0.200 1.00 2.71 O ATOM 0 H ASP A 40 0.236 -10.414 0.868 1.00 1.63 H new ATOM 0 HA ASP A 40 -1.759 -11.949 2.452 1.00 1.79 H new ATOM 0 HB2 ASP A 40 -0.702 -12.496 -0.053 1.00 1.90 H new ATOM 0 HB3 ASP A 40 0.543 -13.202 0.959 1.00 1.90 H new ATOM 657 N VAL A 41 1.426 -11.328 3.018 1.00 1.70 N ATOM 658 CA VAL A 41 2.444 -11.240 4.075 1.00 1.74 C ATOM 659 C VAL A 41 3.123 -9.866 3.953 1.00 1.66 C ATOM 660 O VAL A 41 3.450 -9.433 2.853 1.00 1.63 O ATOM 661 CB VAL A 41 3.541 -12.342 3.950 1.00 1.80 C ATOM 662 CG1 VAL A 41 3.354 -13.435 4.990 1.00 2.02 C ATOM 663 CG2 VAL A 41 3.712 -12.871 2.528 1.00 2.52 C ATOM 0 H VAL A 41 1.686 -10.862 2.149 1.00 1.70 H new ATOM 0 HA VAL A 41 1.949 -11.379 5.036 1.00 1.74 H new ATOM 0 HB VAL A 41 4.494 -11.863 4.173 1.00 1.80 H new ATOM 0 HG11 VAL A 41 4.136 -14.186 4.873 1.00 2.02 H new ATOM 0 HG12 VAL A 41 3.413 -13.001 5.988 1.00 2.02 H new ATOM 0 HG13 VAL A 41 2.379 -13.903 4.855 1.00 2.02 H new ATOM 0 HG21 VAL A 41 4.491 -13.634 2.515 1.00 2.52 H new ATOM 0 HG22 VAL A 41 2.773 -13.305 2.186 1.00 2.52 H new ATOM 0 HG23 VAL A 41 3.995 -12.052 1.867 1.00 2.52 H new ATOM 673 N CYS A 42 3.365 -9.247 5.118 1.00 1.64 N ATOM 674 CA CYS A 42 4.287 -8.110 5.177 1.00 1.58 C ATOM 675 C CYS A 42 5.591 -8.623 5.822 1.00 1.55 C ATOM 676 O CYS A 42 5.658 -8.854 7.024 1.00 1.56 O ATOM 677 CB CYS A 42 3.648 -6.912 5.912 1.00 1.60 C ATOM 678 SG CYS A 42 4.685 -5.420 5.915 1.00 1.56 S ATOM 0 H CYS A 42 2.945 -9.508 6.010 1.00 1.64 H new ATOM 0 HA CYS A 42 4.517 -7.723 4.184 1.00 1.58 H new ATOM 0 HB2 CYS A 42 2.692 -6.678 5.444 1.00 1.60 H new ATOM 0 HB3 CYS A 42 3.437 -7.199 6.942 1.00 1.60 H new ATOM 683 N PRO A 43 6.619 -8.867 4.955 1.00 1.56 N ATOM 684 CA PRO A 43 7.980 -9.026 5.425 1.00 1.57 C ATOM 685 C PRO A 43 8.506 -7.604 5.584 1.00 1.53 C ATOM 686 O PRO A 43 8.015 -6.809 6.376 1.00 1.79 O ATOM 687 CB PRO A 43 8.640 -9.858 4.310 1.00 1.64 C ATOM 688 CG PRO A 43 7.895 -9.465 3.031 1.00 1.66 C ATOM 689 CD PRO A 43 6.509 -9.006 3.502 1.00 1.61 C ATOM 0 HA PRO A 43 8.147 -9.532 6.376 1.00 1.57 H new ATOM 0 HB2 PRO A 43 9.705 -9.638 4.230 1.00 1.64 H new ATOM 0 HB3 PRO A 43 8.549 -10.926 4.508 1.00 1.64 H new ATOM 0 HG2 PRO A 43 8.415 -8.667 2.501 1.00 1.66 H new ATOM 0 HG3 PRO A 43 7.819 -10.308 2.344 1.00 1.66 H new ATOM 0 HD2 PRO A 43 6.229 -8.061 3.037 1.00 1.61 H new ATOM 0 HD3 PRO A 43 5.742 -9.733 3.234 1.00 1.61 H new ATOM 697 N LYS A 44 9.535 -7.328 4.790 1.00 1.46 N ATOM 698 CA LYS A 44 10.176 -6.044 4.901 1.00 1.44 C ATOM 699 C LYS A 44 9.820 -5.230 3.670 1.00 1.37 C ATOM 700 O LYS A 44 8.926 -5.540 2.892 1.00 1.52 O ATOM 701 CB LYS A 44 11.696 -6.286 5.147 1.00 1.53 C ATOM 702 CG LYS A 44 11.935 -7.279 6.333 1.00 2.09 C ATOM 703 CD LYS A 44 13.094 -6.956 7.296 1.00 2.49 C ATOM 704 CE LYS A 44 14.079 -8.112 7.570 1.00 3.13 C ATOM 705 NZ LYS A 44 14.426 -8.281 9.007 1.00 3.58 N ATOM 0 H LYS A 44 9.925 -7.958 4.089 1.00 1.46 H new ATOM 0 HA LYS A 44 9.833 -5.451 5.749 1.00 1.44 H new ATOM 0 HB2 LYS A 44 12.153 -6.683 4.241 1.00 1.53 H new ATOM 0 HB3 LYS A 44 12.186 -5.337 5.362 1.00 1.53 H new ATOM 0 HG2 LYS A 44 11.016 -7.336 6.917 1.00 2.09 H new ATOM 0 HG3 LYS A 44 12.109 -8.270 5.914 1.00 2.09 H new ATOM 0 HD2 LYS A 44 13.655 -6.114 6.891 1.00 2.49 H new ATOM 0 HD3 LYS A 44 12.672 -6.630 8.247 1.00 2.49 H new ATOM 0 HE2 LYS A 44 13.646 -9.041 7.199 1.00 3.13 H new ATOM 0 HE3 LYS A 44 14.994 -7.939 7.003 1.00 3.13 H new ATOM 0 HZ1 LYS A 44 15.090 -9.074 9.113 1.00 3.58 H new ATOM 0 HZ2 LYS A 44 14.869 -7.409 9.362 1.00 3.58 H new ATOM 0 HZ3 LYS A 44 13.562 -8.478 9.552 1.00 3.58 H new ATOM 719 N ASN A 45 10.597 -4.153 3.601 1.00 1.28 N ATOM 720 CA ASN A 45 10.467 -3.018 2.719 1.00 1.22 C ATOM 721 C ASN A 45 11.894 -2.863 2.229 1.00 1.31 C ATOM 722 O ASN A 45 12.829 -3.229 2.927 1.00 1.59 O ATOM 723 CB ASN A 45 10.005 -1.715 3.443 1.00 1.21 C ATOM 724 CG ASN A 45 9.738 -1.804 4.973 1.00 1.30 C ATOM 725 OD1 ASN A 45 9.324 -2.809 5.534 1.00 2.06 O ATOM 726 ND2 ASN A 45 9.985 -0.651 5.613 1.00 1.60 N ATOM 0 H ASN A 45 11.402 -4.052 4.219 1.00 1.28 H new ATOM 0 HA ASN A 45 9.713 -3.173 1.947 1.00 1.22 H new ATOM 0 HB2 ASN A 45 10.764 -0.950 3.277 1.00 1.21 H new ATOM 0 HB3 ASN A 45 9.091 -1.367 2.961 1.00 1.21 H new ATOM 0 HD21 ASN A 45 9.828 -0.582 6.618 1.00 1.60 H new ATOM 0 HD22 ASN A 45 10.330 0.157 5.094 1.00 1.60 H new ATOM 733 N SER A 46 11.983 -2.375 0.997 1.00 1.16 N ATOM 734 CA SER A 46 13.219 -2.181 0.263 1.00 1.27 C ATOM 735 C SER A 46 13.598 -0.713 0.483 1.00 1.15 C ATOM 736 O SER A 46 12.898 0.019 1.164 1.00 1.10 O ATOM 737 CB SER A 46 12.927 -2.567 -1.206 1.00 1.32 C ATOM 738 OG SER A 46 13.353 -3.910 -1.360 1.00 1.87 O ATOM 0 H SER A 46 11.160 -2.094 0.464 1.00 1.16 H new ATOM 0 HA SER A 46 14.063 -2.792 0.582 1.00 1.27 H new ATOM 0 HB2 SER A 46 11.865 -2.469 -1.429 1.00 1.32 H new ATOM 0 HB3 SER A 46 13.459 -1.910 -1.893 1.00 1.32 H new ATOM 0 HG SER A 46 13.186 -4.203 -2.280 1.00 1.87 H new ATOM 744 N ALA A 47 14.726 -0.332 -0.141 1.00 1.17 N ATOM 745 CA ALA A 47 15.157 1.074 -0.198 1.00 1.14 C ATOM 746 C ALA A 47 14.762 1.733 -1.534 1.00 0.96 C ATOM 747 O ALA A 47 15.343 2.733 -1.938 1.00 1.04 O ATOM 748 CB ALA A 47 16.684 1.096 -0.051 1.00 1.35 C ATOM 0 H ALA A 47 15.356 -0.980 -0.614 1.00 1.17 H new ATOM 0 HA ALA A 47 14.670 1.634 0.601 1.00 1.14 H new ATOM 0 HB1 ALA A 47 17.038 2.126 -0.089 1.00 1.35 H new ATOM 0 HB2 ALA A 47 16.964 0.651 0.904 1.00 1.35 H new ATOM 0 HB3 ALA A 47 17.136 0.527 -0.863 1.00 1.35 H new ATOM 754 N LEU A 48 13.784 1.088 -2.194 1.00 0.82 N ATOM 755 CA LEU A 48 13.330 1.551 -3.509 1.00 0.72 C ATOM 756 C LEU A 48 11.851 1.920 -3.428 1.00 0.62 C ATOM 757 O LEU A 48 11.378 2.901 -3.995 1.00 0.63 O ATOM 758 CB LEU A 48 13.531 0.468 -4.586 1.00 0.84 C ATOM 759 CG LEU A 48 15.015 0.278 -4.905 1.00 1.11 C ATOM 760 CD1 LEU A 48 15.250 -1.025 -5.688 1.00 1.32 C ATOM 761 CD2 LEU A 48 15.628 1.511 -5.591 1.00 1.54 C ATOM 0 H LEU A 48 13.303 0.260 -1.843 1.00 0.82 H new ATOM 0 HA LEU A 48 13.922 2.422 -3.790 1.00 0.72 H new ATOM 0 HB2 LEU A 48 13.106 -0.475 -4.242 1.00 0.84 H new ATOM 0 HB3 LEU A 48 12.994 0.748 -5.492 1.00 0.84 H new ATOM 0 HG LEU A 48 15.546 0.178 -3.958 1.00 1.11 H new ATOM 0 HD11 LEU A 48 16.313 -1.135 -5.901 1.00 1.32 H new ATOM 0 HD12 LEU A 48 14.910 -1.873 -5.094 1.00 1.32 H new ATOM 0 HD13 LEU A 48 14.694 -0.992 -6.625 1.00 1.32 H new ATOM 0 HD21 LEU A 48 16.682 1.326 -5.797 1.00 1.54 H new ATOM 0 HD22 LEU A 48 15.104 1.705 -6.527 1.00 1.54 H new ATOM 0 HD23 LEU A 48 15.532 2.377 -4.936 1.00 1.54 H new ATOM 773 N VAL A 49 11.146 1.067 -2.677 1.00 0.68 N ATOM 774 CA VAL A 49 9.732 1.198 -2.552 1.00 0.61 C ATOM 775 C VAL A 49 9.488 1.165 -1.033 1.00 0.60 C ATOM 776 O VAL A 49 10.124 0.427 -0.284 1.00 0.68 O ATOM 777 CB VAL A 49 9.038 0.083 -3.369 1.00 0.65 C ATOM 778 CG1 VAL A 49 9.466 0.050 -4.867 1.00 1.07 C ATOM 779 CG2 VAL A 49 9.310 -1.299 -2.764 1.00 1.16 C ATOM 0 H VAL A 49 11.551 0.288 -2.157 1.00 0.68 H new ATOM 0 HA VAL A 49 9.309 2.116 -2.960 1.00 0.61 H new ATOM 0 HB VAL A 49 7.975 0.321 -3.324 1.00 0.65 H new ATOM 0 HG11 VAL A 49 8.940 -0.756 -5.378 1.00 1.07 H new ATOM 0 HG12 VAL A 49 9.217 1.001 -5.338 1.00 1.07 H new ATOM 0 HG13 VAL A 49 10.541 -0.118 -4.935 1.00 1.07 H new ATOM 0 HG21 VAL A 49 8.809 -2.062 -3.360 1.00 1.16 H new ATOM 0 HG22 VAL A 49 10.383 -1.489 -2.759 1.00 1.16 H new ATOM 0 HG23 VAL A 49 8.931 -1.330 -1.742 1.00 1.16 H new ATOM 789 N LYS A 50 8.535 2.027 -0.640 1.00 0.55 N ATOM 790 CA LYS A 50 7.997 2.118 0.721 1.00 0.59 C ATOM 791 C LYS A 50 6.813 1.126 0.699 1.00 0.61 C ATOM 792 O LYS A 50 5.758 1.422 0.149 1.00 0.55 O ATOM 793 CB LYS A 50 7.474 3.570 0.969 1.00 0.57 C ATOM 794 CG LYS A 50 8.374 4.876 1.246 1.00 1.20 C ATOM 795 CD LYS A 50 9.636 4.925 2.235 1.00 1.33 C ATOM 796 CE LYS A 50 9.755 6.028 3.332 1.00 1.63 C ATOM 797 NZ LYS A 50 8.723 7.039 3.147 1.00 2.21 N ATOM 0 H LYS A 50 8.108 2.696 -1.280 1.00 0.55 H new ATOM 0 HA LYS A 50 8.726 1.895 1.500 1.00 0.59 H new ATOM 0 HB2 LYS A 50 6.865 3.814 0.098 1.00 0.57 H new ATOM 0 HB3 LYS A 50 6.797 3.495 1.820 1.00 0.57 H new ATOM 0 HG2 LYS A 50 8.743 5.199 0.272 1.00 1.20 H new ATOM 0 HG3 LYS A 50 7.687 5.645 1.598 1.00 1.20 H new ATOM 0 HD2 LYS A 50 9.680 3.962 2.744 1.00 1.33 H new ATOM 0 HD3 LYS A 50 10.527 4.997 1.612 1.00 1.33 H new ATOM 0 HE2 LYS A 50 9.660 5.579 4.321 1.00 1.63 H new ATOM 0 HE3 LYS A 50 10.740 6.492 3.286 1.00 1.63 H new ATOM 0 HZ1 LYS A 50 8.932 7.863 3.747 1.00 2.21 H new ATOM 0 HZ2 LYS A 50 8.700 7.334 2.150 1.00 2.21 H new ATOM 0 HZ3 LYS A 50 7.798 6.644 3.412 1.00 2.21 H new ATOM 811 N TYR A 51 7.040 -0.041 1.310 1.00 0.74 N ATOM 812 CA TYR A 51 5.943 -0.923 1.684 1.00 0.81 C ATOM 813 C TYR A 51 5.444 -0.424 3.064 1.00 0.91 C ATOM 814 O TYR A 51 6.083 -0.672 4.077 1.00 1.03 O ATOM 815 CB TYR A 51 6.465 -2.386 1.712 1.00 0.93 C ATOM 816 CG TYR A 51 6.141 -3.131 0.442 1.00 0.91 C ATOM 817 CD1 TYR A 51 6.671 -2.675 -0.754 1.00 1.47 C ATOM 818 CD2 TYR A 51 5.332 -4.260 0.440 1.00 1.54 C ATOM 819 CE1 TYR A 51 6.418 -3.357 -1.940 1.00 1.53 C ATOM 820 CE2 TYR A 51 5.056 -4.935 -0.748 1.00 1.53 C ATOM 821 CZ TYR A 51 5.624 -4.500 -1.942 1.00 1.00 C ATOM 822 OH TYR A 51 5.408 -5.188 -3.135 1.00 1.08 O ATOM 0 H TYR A 51 7.967 -0.390 1.552 1.00 0.74 H new ATOM 0 HA TYR A 51 5.112 -0.908 0.979 1.00 0.81 H new ATOM 0 HB2 TYR A 51 7.544 -2.382 1.863 1.00 0.93 H new ATOM 0 HB3 TYR A 51 6.026 -2.910 2.561 1.00 0.93 H new ATOM 0 HD1 TYR A 51 7.284 -1.786 -0.766 1.00 1.47 H new ATOM 0 HD2 TYR A 51 4.912 -4.619 1.368 1.00 1.54 H new ATOM 0 HE1 TYR A 51 6.841 -2.997 -2.866 1.00 1.53 H new ATOM 0 HE2 TYR A 51 4.402 -5.795 -0.742 1.00 1.53 H new ATOM 0 HH TYR A 51 4.833 -5.964 -2.966 1.00 1.08 H new ATOM 832 N VAL A 52 4.302 0.298 3.053 1.00 0.92 N ATOM 833 CA VAL A 52 3.572 0.609 4.288 1.00 1.05 C ATOM 834 C VAL A 52 2.321 -0.305 4.337 1.00 1.12 C ATOM 835 O VAL A 52 1.182 0.084 4.061 1.00 1.11 O ATOM 836 CB VAL A 52 3.141 2.085 4.323 1.00 1.05 C ATOM 837 CG1 VAL A 52 4.213 3.064 4.833 1.00 1.12 C ATOM 838 CG2 VAL A 52 2.611 2.521 2.967 1.00 1.04 C ATOM 0 H VAL A 52 3.873 0.671 2.206 1.00 0.92 H new ATOM 0 HA VAL A 52 4.218 0.436 5.149 1.00 1.05 H new ATOM 0 HB VAL A 52 2.343 2.131 5.064 1.00 1.05 H new ATOM 0 HG11 VAL A 52 3.815 4.079 4.820 1.00 1.12 H new ATOM 0 HG12 VAL A 52 4.494 2.797 5.852 1.00 1.12 H new ATOM 0 HG13 VAL A 52 5.090 3.011 4.189 1.00 1.12 H new ATOM 0 HG21 VAL A 52 2.311 3.568 3.013 1.00 1.04 H new ATOM 0 HG22 VAL A 52 3.391 2.399 2.215 1.00 1.04 H new ATOM 0 HG23 VAL A 52 1.750 1.909 2.699 1.00 1.04 H new ATOM 848 N CYS A 53 2.628 -1.558 4.683 1.00 1.21 N ATOM 849 CA CYS A 53 1.603 -2.563 4.914 1.00 1.30 C ATOM 850 C CYS A 53 0.881 -2.128 6.183 1.00 1.44 C ATOM 851 O CYS A 53 1.373 -1.290 6.927 1.00 1.49 O ATOM 852 CB CYS A 53 2.314 -3.914 5.012 1.00 1.36 C ATOM 853 SG CYS A 53 3.377 -3.975 6.475 1.00 1.49 S ATOM 0 H CYS A 53 3.583 -1.895 4.808 1.00 1.21 H new ATOM 0 HA CYS A 53 0.859 -2.663 4.124 1.00 1.30 H new ATOM 0 HB2 CYS A 53 1.577 -4.716 5.059 1.00 1.36 H new ATOM 0 HB3 CYS A 53 2.911 -4.082 4.116 1.00 1.36 H new ATOM 858 N CYS A 54 -0.302 -2.669 6.389 1.00 1.51 N ATOM 859 CA CYS A 54 -0.966 -2.414 7.655 1.00 1.67 C ATOM 860 C CYS A 54 -2.137 -3.333 7.608 1.00 1.77 C ATOM 861 O CYS A 54 -2.503 -3.757 6.521 1.00 1.72 O ATOM 862 CB CYS A 54 -1.465 -0.967 7.811 1.00 1.67 C ATOM 863 SG CYS A 54 -2.504 -0.324 6.447 1.00 1.65 S ATOM 0 H CYS A 54 -0.807 -3.262 5.731 1.00 1.51 H new ATOM 0 HA CYS A 54 -0.284 -2.568 8.492 1.00 1.67 H new ATOM 0 HB2 CYS A 54 -2.034 -0.898 8.738 1.00 1.67 H new ATOM 0 HB3 CYS A 54 -0.599 -0.315 7.920 1.00 1.67 H new ATOM 868 N ASN A 55 -2.667 -3.613 8.818 1.00 1.92 N ATOM 869 CA ASN A 55 -3.817 -4.506 8.959 1.00 2.04 C ATOM 870 C ASN A 55 -5.014 -3.756 9.617 1.00 2.15 C ATOM 871 O ASN A 55 -5.991 -4.313 10.090 1.00 2.23 O ATOM 872 CB ASN A 55 -3.401 -5.864 9.574 1.00 2.15 C ATOM 873 CG ASN A 55 -4.044 -6.097 10.929 1.00 2.23 C ATOM 874 OD1 ASN A 55 -3.633 -5.518 11.925 1.00 2.33 O ATOM 875 ND2 ASN A 55 -5.119 -6.877 10.906 1.00 2.41 N ATOM 0 H ASN A 55 -2.315 -3.234 9.697 1.00 1.92 H new ATOM 0 HA ASN A 55 -4.204 -4.796 7.982 1.00 2.04 H new ATOM 0 HB2 ASN A 55 -3.682 -6.670 8.896 1.00 2.15 H new ATOM 0 HB3 ASN A 55 -2.316 -5.898 9.677 1.00 2.15 H new ATOM 0 HD21 ASN A 55 -5.661 -7.024 11.758 1.00 2.41 H new ATOM 0 HD22 ASN A 55 -5.403 -7.329 10.037 1.00 2.41 H new ATOM 882 N THR A 56 -4.931 -2.404 9.587 1.00 2.16 N ATOM 883 CA THR A 56 -6.018 -1.705 10.276 1.00 2.29 C ATOM 884 C THR A 56 -7.203 -1.550 9.295 1.00 2.33 C ATOM 885 O THR A 56 -7.193 -2.094 8.204 1.00 2.43 O ATOM 886 CB THR A 56 -5.492 -0.383 10.880 1.00 2.35 C ATOM 887 OG1 THR A 56 -5.010 0.576 9.934 1.00 2.37 O ATOM 888 CG2 THR A 56 -4.510 -0.689 12.029 1.00 2.42 C ATOM 0 H THR A 56 -4.208 -1.836 9.145 1.00 2.16 H new ATOM 0 HA THR A 56 -6.394 -2.274 11.126 1.00 2.29 H new ATOM 0 HB THR A 56 -6.353 0.138 11.297 1.00 2.35 H new ATOM 0 HG1 THR A 56 -4.856 0.136 9.072 1.00 2.37 H new ATOM 0 HG21 THR A 56 -4.142 0.246 12.452 1.00 2.42 H new ATOM 0 HG22 THR A 56 -5.022 -1.260 12.803 1.00 2.42 H new ATOM 0 HG23 THR A 56 -3.671 -1.269 11.646 1.00 2.42 H new ATOM 896 N ASP A 57 -8.157 -0.668 9.678 1.00 2.40 N ATOM 897 CA ASP A 57 -9.274 -0.211 8.820 1.00 2.47 C ATOM 898 C ASP A 57 -8.926 0.038 7.346 1.00 2.42 C ATOM 899 O ASP A 57 -9.789 0.008 6.483 1.00 2.71 O ATOM 900 CB ASP A 57 -9.806 1.146 9.335 1.00 2.70 C ATOM 901 CG ASP A 57 -10.797 0.865 10.433 1.00 3.09 C ATOM 902 OD1 ASP A 57 -10.378 0.349 11.454 1.00 3.39 O ATOM 903 OD2 ASP A 57 -11.975 1.125 10.229 1.00 3.41 O ATOM 0 H ASP A 57 -8.171 -0.248 10.607 1.00 2.40 H new ATOM 0 HA ASP A 57 -9.989 -1.032 8.874 1.00 2.47 H new ATOM 0 HB2 ASP A 57 -8.987 1.761 9.708 1.00 2.70 H new ATOM 0 HB3 ASP A 57 -10.280 1.702 8.526 1.00 2.70 H new ATOM 908 N ARG A 58 -7.648 0.393 7.105 1.00 2.18 N ATOM 909 CA ARG A 58 -7.262 0.856 5.776 1.00 2.17 C ATOM 910 C ARG A 58 -6.532 -0.278 5.083 1.00 2.02 C ATOM 911 O ARG A 58 -5.802 -0.052 4.121 1.00 2.02 O ATOM 912 CB ARG A 58 -6.308 2.051 5.807 1.00 2.25 C ATOM 913 CG ARG A 58 -6.686 3.090 6.818 1.00 2.35 C ATOM 914 CD ARG A 58 -5.490 3.980 7.148 1.00 2.59 C ATOM 915 NE ARG A 58 -5.501 4.072 8.618 1.00 2.43 N ATOM 916 CZ ARG A 58 -4.755 4.890 9.377 1.00 2.67 C ATOM 917 NH1 ARG A 58 -4.162 5.971 8.922 1.00 3.08 N ATOM 918 NH2 ARG A 58 -4.656 4.644 10.698 1.00 3.04 N ATOM 0 H ARG A 58 -6.895 0.367 7.793 1.00 2.18 H new ATOM 0 HA ARG A 58 -8.173 1.164 5.262 1.00 2.17 H new ATOM 0 HB2 ARG A 58 -5.300 1.696 6.022 1.00 2.25 H new ATOM 0 HB3 ARG A 58 -6.280 2.510 4.819 1.00 2.25 H new ATOM 0 HG2 ARG A 58 -7.504 3.699 6.433 1.00 2.35 H new ATOM 0 HG3 ARG A 58 -7.048 2.607 7.726 1.00 2.35 H new ATOM 0 HD2 ARG A 58 -4.559 3.547 6.783 1.00 2.59 H new ATOM 0 HD3 ARG A 58 -5.586 4.963 6.687 1.00 2.59 H new ATOM 0 HE ARG A 58 -6.142 3.450 9.110 1.00 2.43 H new ATOM 0 HH11 ARG A 58 -4.256 6.229 7.940 1.00 3.08 H new ATOM 0 HH12 ARG A 58 -3.608 6.552 9.551 1.00 3.08 H new ATOM 0 HH21 ARG A 58 -5.144 3.847 11.106 1.00 3.04 H new ATOM 0 HH22 ARG A 58 -4.093 5.255 11.290 1.00 3.04 H new ATOM 932 N CYS A 59 -6.777 -1.476 5.596 1.00 2.02 N ATOM 933 CA CYS A 59 -6.073 -2.644 5.178 1.00 1.99 C ATOM 934 C CYS A 59 -7.037 -3.853 5.367 1.00 2.09 C ATOM 935 O CYS A 59 -7.687 -4.201 4.389 1.00 2.34 O ATOM 936 CB CYS A 59 -4.710 -2.551 5.871 1.00 1.98 C ATOM 937 SG CYS A 59 -4.394 -0.986 6.823 1.00 1.82 S ATOM 0 H CYS A 59 -7.477 -1.648 6.317 1.00 2.02 H new ATOM 0 HA CYS A 59 -5.804 -2.769 4.129 1.00 1.99 H new ATOM 0 HB2 CYS A 59 -4.612 -3.395 6.553 1.00 1.98 H new ATOM 0 HB3 CYS A 59 -3.931 -2.659 5.116 1.00 1.98 H new ATOM 942 N ASN A 60 -7.211 -4.413 6.598 1.00 2.12 N ATOM 943 CA ASN A 60 -8.115 -5.592 6.720 1.00 2.23 C ATOM 944 C ASN A 60 -8.742 -5.746 8.120 1.00 2.61 C ATOM 945 O ASN A 60 -9.494 -6.733 8.289 1.00 3.01 O ATOM 946 CB ASN A 60 -7.378 -6.904 6.402 1.00 2.24 C ATOM 947 CG ASN A 60 -6.326 -7.242 7.462 1.00 2.62 C ATOM 948 OD1 ASN A 60 -5.716 -6.321 7.933 1.00 3.09 O ATOM 949 ND2 ASN A 60 -6.209 -8.502 7.908 1.00 3.23 N ATOM 950 OXT ASN A 60 -8.536 -4.848 8.969 1.00 3.06 O ATOM 0 H ASN A 60 -6.772 -4.096 7.462 1.00 2.12 H new ATOM 0 HA ASN A 60 -8.908 -5.403 5.996 1.00 2.23 H new ATOM 0 HB2 ASN A 60 -8.100 -7.718 6.335 1.00 2.24 H new ATOM 0 HB3 ASN A 60 -6.897 -6.823 5.427 1.00 2.24 H new ATOM 0 HD21 ASN A 60 -5.579 -8.713 8.682 1.00 3.23 H new ATOM 0 HD22 ASN A 60 -6.750 -9.249 7.473 1.00 3.23 H new TER 957 ASN A 60 CONECT 54 341 CONECT 245 621 CONECT 341 54 CONECT 621 245 CONECT 678 853 CONECT 853 678 CONECT 863 937 CONECT 937 863 END