USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 346 hydrogens (6 hets) HEADER INSULIN-LIKE BRAIN-SECRETORY PEPTIDE 21-JUL-94 1BOM TITLE THREE-DIMENSIONAL STRUCTURE OF BOMBYXIN-II, AN INSULIN- TITLE 2 RELATED BRAIN-SECRETORY PEPTIDE OF THE SILKMOTH BOMBYX TITLE 3 MORI: COMPARISON WITH INSULIN AND RELAXIN COMPND MOL_ID: 1; COMPND 2 MOLECULE: BOMBYXIN-II,BOMBYXIN A-2; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: BOMBYXIN-II,BOMBYXIN A-6; COMPND 7 CHAIN: B; COMPND 8 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BOMBYX MORI; SOURCE 3 ORGANISM_COMMON: DOMESTIC SILKWORM; SOURCE 4 ORGANISM_TAXID: 7091; SOURCE 5 MOL_ID: 2; SOURCE 6 ORGANISM_SCIENTIFIC: BOMBYX MORI; SOURCE 7 ORGANISM_COMMON: DOMESTIC SILKWORM; SOURCE 8 ORGANISM_TAXID: 7091 KEYWDS INSULIN-LIKE BRAIN-SECRETORY PEPTIDE EXPDTA SOLUTION NMR AUTHOR K.NAGATA,H.HATANAKA,D.KOHDA,F.INAGAKI REVDAT 2 24-FEB-09 1BOM 1 VERSN REVDAT 1 01-NOV-94 1BOM 0 JRNL AUTH K.NAGATA,H.HATANAKA,D.KOHDA,H.KATAOKA,H.NAGASAWA, JRNL AUTH 2 A.ISOGAI,H.ISHIZAKI,A.SUZUKI,F.INAGAKI JRNL TITL THREE-DIMENSIONAL SOLUTION STRUCTURE OF JRNL TITL 2 BOMBYXIN-II AN INSULIN-LIKE PEPTIDE OF THE JRNL TITL 3 SILKMOTH BOMBYX MORI: STRUCTURAL COMPARISON WITH JRNL TITL 4 INSULIN AND RELAXIN. JRNL REF J.MOL.BIOL. V. 253 749 1995 JRNL REFN ISSN 0022-2836 JRNL PMID 7473749 JRNL DOI 10.1006/JMBI.1995.0588 REMARK 1 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 1BOM COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 HIS B 4 CG HIS B 4 ND1 -0.103 REMARK 500 HIS B 10 CG HIS B 10 ND1 -0.102 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 TRP B 20 CG - CD1 - NE1 ANGL. DEV. = -6.4 DEGREES REMARK 500 TRP B 20 CD1 - NE1 - CE2 ANGL. DEV. = 6.2 DEGREES REMARK 500 TRP B 20 NE1 - CE2 - CZ2 ANGL. DEV. = 8.1 DEGREES REMARK 500 TRP B 20 NE1 - CE2 - CD2 ANGL. DEV. = -6.1 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 PRO A 10 168.09 -45.24 REMARK 500 CYS A 11 17.14 -178.33 REMARK 500 SER A 12 139.69 -37.39 REMARK 500 VAL A 13 -51.00 -11.76 REMARK 500 ASP A 14 11.68 -61.25 REMARK 500 PRO B 0 -147.52 -67.69 REMARK 500 ALA B 2 124.72 164.84 REMARK 500 VAL B 3 -30.42 -168.27 REMARK 500 THR B 5 -177.96 43.71 REMARK 500 TYR B 6 -168.42 -129.94 REMARK 500 CYS B 7 110.99 -161.17 REMARK 500 ARG B 9 -72.17 58.49 REMARK 500 HIS B 10 -14.78 -46.54 REMARK 500 VAL B 24 -17.47 -43.25 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 9 0.26 SIDE_CHAIN REMARK 500 ARG B 9 0.31 SIDE_CHAIN REMARK 500 ARG B 13 0.32 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1BON RELATED DB: PDB DBREF 1BOM A 1 20 UNP P15411 BXA2_BOMMO 70 89 DBREF 1BOM B -1 25 UNP P26729 BXA6_BOMMO 20 47 SEQRES 1 A 20 GLY ILE VAL ASP GLU CYS CYS LEU ARG PRO CYS SER VAL SEQRES 2 A 20 ASP VAL LEU LEU SER TYR CYS SEQRES 1 B 28 PCA GLN PRO GLN ALA VAL HIS THR TYR CYS GLY ARG HIS SEQRES 2 B 28 LEU ALA ARG THR LEU ALA ASP LEU CYS TRP GLU ALA GLY SEQRES 3 B 28 VAL ASP MODRES 1BOM PCA B -2 GLU PYROGLUTAMIC ACID HET PCA B -2 14 HETNAM PCA PYROGLUTAMIC ACID FORMUL 2 PCA C5 H7 N O3 HELIX 1 H1 ILE A 2 LEU A 8 1 7 HELIX 2 H2 VAL A 13 TYR A 19 1 7 HELIX 3 H3 ARG B 9 ALA B 22 1 14 SSBOND *** CYS A 6 CYS A 11 1555 1555 2.02 SSBOND *** CYS A 7 CYS B 7 1555 1555 2.02 SSBOND *** CYS A 20 CYS B 19 1555 1555 2.02 LINK C PCA B -2 N GLN B -1 1555 1555 1.31 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: B -2 PCA H1 : B -2 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: B -2 PCA H3 : B -2 PCA N : cyclic :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= -0.447 USER MOD Single : B 1 GLN : amide:sc= -3.01! C(o=-3!,f=-4.1!) USER MOD Single : B 4 HIS : no HE2:sc= -3.7 X(o=-3.7,f=-3.4!) USER MOD Single : B 5 THR OG1 : rot 27:sc= -0.696 USER MOD Single : B 6 TYR OH : rot 180:sc= 0 USER MOD Single : B -1 GLN : amide:sc= -0.0971 X(o=-0.097,f=0) USER MOD Single : B -2 PCA N :NH3+ 180:sc= -0.222 (180deg=-0.222) USER MOD Single : B 10 HIS : no HD1:sc= -0.9 X(o=-0.9,f=-0.57) USER MOD Single : B 14 THR OG1 : rot 69:sc= -0.505 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.134 3.369 -13.616 1.00 2.58 N ATOM 2 CA GLY A 1 -1.361 3.734 -12.190 1.00 1.42 C ATOM 3 C GLY A 1 -0.691 2.705 -11.276 1.00 1.11 C ATOM 4 O GLY A 1 -1.210 1.626 -11.068 1.00 1.16 O ATOM 0 H1 GLY A 1 -1.591 4.072 -14.231 1.00 2.58 H new ATOM 0 H2 GLY A 1 -0.113 3.351 -13.811 1.00 2.58 H new ATOM 0 H3 GLY A 1 -1.539 2.430 -13.803 1.00 2.58 H new ATOM 0 HA2 GLY A 1 -0.958 4.727 -11.991 1.00 1.42 H new ATOM 0 HA3 GLY A 1 -2.430 3.776 -11.982 1.00 1.42 H new ATOM 10 N ILE A 2 0.449 3.061 -10.749 1.00 0.94 N ATOM 11 CA ILE A 2 1.167 2.142 -9.859 1.00 0.70 C ATOM 12 C ILE A 2 0.728 2.387 -8.409 1.00 0.68 C ATOM 13 O ILE A 2 0.969 1.584 -7.530 1.00 0.80 O ATOM 14 CB ILE A 2 2.650 2.471 -10.048 1.00 0.72 C ATOM 15 CG1 ILE A 2 3.437 2.053 -8.831 1.00 0.91 C ATOM 16 CG2 ILE A 2 2.776 3.990 -10.236 1.00 1.20 C ATOM 17 CD1 ILE A 2 4.896 1.793 -9.221 1.00 1.40 C ATOM 0 H ILE A 2 0.907 3.959 -10.906 1.00 0.94 H new ATOM 0 HA ILE A 2 0.965 1.095 -10.084 1.00 0.70 H new ATOM 0 HB ILE A 2 3.041 1.938 -10.914 1.00 0.72 H new ATOM 0 HG12 ILE A 2 3.388 2.831 -8.070 1.00 0.91 H new ATOM 0 HG13 ILE A 2 3.001 1.154 -8.396 1.00 0.91 H new ATOM 0 HG21 ILE A 2 3.825 4.254 -10.373 1.00 1.20 H new ATOM 0 HG22 ILE A 2 2.207 4.296 -11.114 1.00 1.20 H new ATOM 0 HG23 ILE A 2 2.386 4.499 -9.355 1.00 1.20 H new ATOM 0 HD11 ILE A 2 5.460 1.491 -8.339 1.00 1.40 H new ATOM 0 HD12 ILE A 2 4.937 0.999 -9.967 1.00 1.40 H new ATOM 0 HD13 ILE A 2 5.330 2.703 -9.635 1.00 1.40 H new ATOM 29 N VAL A 3 0.056 3.487 -8.201 1.00 0.69 N ATOM 30 CA VAL A 3 -0.417 3.818 -6.827 1.00 0.70 C ATOM 31 C VAL A 3 -1.568 2.910 -6.399 1.00 0.82 C ATOM 32 O VAL A 3 -1.562 2.381 -5.305 1.00 0.89 O ATOM 33 CB VAL A 3 -0.895 5.277 -6.826 1.00 0.75 C ATOM 34 CG1 VAL A 3 -1.539 5.595 -8.177 1.00 0.87 C ATOM 35 CG2 VAL A 3 -1.927 5.487 -5.713 1.00 0.83 C ATOM 0 H VAL A 3 -0.185 4.168 -8.921 1.00 0.69 H new ATOM 0 HA VAL A 3 0.403 3.671 -6.124 1.00 0.70 H new ATOM 0 HB VAL A 3 -0.043 5.935 -6.655 1.00 0.75 H new ATOM 0 HG11 VAL A 3 -1.881 6.630 -8.183 1.00 0.87 H new ATOM 0 HG12 VAL A 3 -0.807 5.450 -8.972 1.00 0.87 H new ATOM 0 HG13 VAL A 3 -2.388 4.932 -8.340 1.00 0.87 H new ATOM 0 HG21 VAL A 3 -2.262 6.524 -5.718 1.00 0.83 H new ATOM 0 HG22 VAL A 3 -2.780 4.830 -5.879 1.00 0.83 H new ATOM 0 HG23 VAL A 3 -1.474 5.257 -4.749 1.00 0.83 H new ATOM 45 N ASP A 4 -2.534 2.739 -7.258 1.00 0.91 N ATOM 46 CA ASP A 4 -3.673 1.867 -6.889 1.00 1.06 C ATOM 47 C ASP A 4 -3.252 0.422 -6.943 1.00 1.07 C ATOM 48 O ASP A 4 -4.073 -0.470 -6.917 1.00 1.21 O ATOM 49 CB ASP A 4 -4.820 2.103 -7.878 1.00 1.19 C ATOM 50 CG ASP A 4 -4.241 2.359 -9.272 1.00 1.43 C ATOM 51 OD1 ASP A 4 -3.793 1.387 -9.858 1.00 2.10 O ATOM 52 OD2 ASP A 4 -4.280 3.512 -9.671 1.00 2.08 O ATOM 0 H ASP A 4 -2.581 3.160 -8.186 1.00 0.91 H new ATOM 0 HA ASP A 4 -4.000 2.103 -5.876 1.00 1.06 H new ATOM 0 HB2 ASP A 4 -5.481 1.237 -7.900 1.00 1.19 H new ATOM 0 HB3 ASP A 4 -5.421 2.955 -7.559 1.00 1.19 H new ATOM 57 N GLU A 5 -1.973 0.226 -7.040 1.00 0.96 N ATOM 58 CA GLU A 5 -1.460 -1.154 -7.093 1.00 0.99 C ATOM 59 C GLU A 5 -0.714 -1.456 -5.801 1.00 0.95 C ATOM 60 O GLU A 5 -0.820 -2.538 -5.272 1.00 1.06 O ATOM 61 CB GLU A 5 -0.500 -1.293 -8.280 1.00 0.93 C ATOM 62 CG GLU A 5 -0.307 -2.778 -8.593 1.00 1.27 C ATOM 63 CD GLU A 5 -1.433 -3.250 -9.514 1.00 1.58 C ATOM 64 OE1 GLU A 5 -1.292 -3.019 -10.703 1.00 2.84 O ATOM 65 OE2 GLU A 5 -2.369 -3.818 -8.975 1.00 2.49 O ATOM 0 H GLU A 5 -1.267 0.961 -7.084 1.00 0.96 H new ATOM 0 HA GLU A 5 -2.288 -1.852 -7.212 1.00 0.99 H new ATOM 0 HB2 GLU A 5 -0.900 -0.774 -9.151 1.00 0.93 H new ATOM 0 HB3 GLU A 5 0.458 -0.830 -8.045 1.00 0.93 H new ATOM 0 HG2 GLU A 5 0.660 -2.938 -9.070 1.00 1.27 H new ATOM 0 HG3 GLU A 5 -0.308 -3.359 -7.671 1.00 1.27 H new ATOM 72 N CYS A 6 0.034 -0.487 -5.324 1.00 0.86 N ATOM 73 CA CYS A 6 0.793 -0.707 -4.057 1.00 0.91 C ATOM 74 C CYS A 6 -0.006 -0.187 -2.868 1.00 1.06 C ATOM 75 O CYS A 6 0.025 -0.758 -1.796 1.00 1.22 O ATOM 76 CB CYS A 6 2.142 0.030 -4.120 1.00 0.80 C ATOM 77 SG CYS A 6 3.316 -0.515 -5.376 1.00 0.99 S ATOM 0 H CYS A 6 0.149 0.432 -5.752 1.00 0.86 H new ATOM 0 HA CYS A 6 0.965 -1.777 -3.936 1.00 0.91 H new ATOM 0 HB2 CYS A 6 1.942 1.089 -4.281 1.00 0.80 H new ATOM 0 HB3 CYS A 6 2.623 -0.060 -3.146 1.00 0.80 H new ATOM 82 N CYS A 7 -0.725 0.878 -3.088 1.00 1.04 N ATOM 83 CA CYS A 7 -1.536 1.451 -1.986 1.00 1.20 C ATOM 84 C CYS A 7 -2.657 0.482 -1.651 1.00 1.31 C ATOM 85 O CYS A 7 -2.881 0.128 -0.510 1.00 1.52 O ATOM 86 CB CYS A 7 -2.152 2.769 -2.490 1.00 1.24 C ATOM 87 SG CYS A 7 -2.869 3.897 -1.265 1.00 1.44 S ATOM 0 H CYS A 7 -0.784 1.372 -3.979 1.00 1.04 H new ATOM 0 HA CYS A 7 -0.921 1.626 -1.103 1.00 1.20 H new ATOM 0 HB2 CYS A 7 -1.379 3.313 -3.032 1.00 1.24 H new ATOM 0 HB3 CYS A 7 -2.931 2.519 -3.210 1.00 1.24 H new ATOM 92 N LEU A 8 -3.331 0.081 -2.683 1.00 1.27 N ATOM 93 CA LEU A 8 -4.454 -0.861 -2.553 1.00 1.37 C ATOM 94 C LEU A 8 -4.013 -2.301 -2.215 1.00 1.41 C ATOM 95 O LEU A 8 -4.479 -2.867 -1.246 1.00 1.53 O ATOM 96 CB LEU A 8 -5.097 -0.831 -3.936 1.00 1.34 C ATOM 97 CG LEU A 8 -6.419 -0.073 -3.919 1.00 1.64 C ATOM 98 CD1 LEU A 8 -6.547 0.651 -5.245 1.00 1.96 C ATOM 99 CD2 LEU A 8 -7.565 -1.069 -3.768 1.00 2.55 C ATOM 0 H LEU A 8 -3.140 0.380 -3.639 1.00 1.27 H new ATOM 0 HA LEU A 8 -5.115 -0.573 -1.735 1.00 1.37 H new ATOM 0 HB2 LEU A 8 -4.416 -0.361 -4.645 1.00 1.34 H new ATOM 0 HB3 LEU A 8 -5.265 -1.851 -4.283 1.00 1.34 H new ATOM 0 HG LEU A 8 -6.453 0.635 -3.091 1.00 1.64 H new ATOM 0 HD11 LEU A 8 -7.485 1.206 -5.268 1.00 1.96 H new ATOM 0 HD12 LEU A 8 -5.713 1.343 -5.364 1.00 1.96 H new ATOM 0 HD13 LEU A 8 -6.535 -0.075 -6.058 1.00 1.96 H new ATOM 0 HD21 LEU A 8 -8.514 -0.533 -3.755 1.00 2.55 H new ATOM 0 HD22 LEU A 8 -7.554 -1.766 -4.606 1.00 2.55 H new ATOM 0 HD23 LEU A 8 -7.447 -1.620 -2.835 1.00 2.55 H new ATOM 111 N ARG A 9 -3.132 -2.866 -3.013 1.00 1.36 N ATOM 112 CA ARG A 9 -2.666 -4.270 -2.740 1.00 1.43 C ATOM 113 C ARG A 9 -1.138 -4.395 -2.792 1.00 1.33 C ATOM 114 O ARG A 9 -0.459 -3.502 -3.242 1.00 1.19 O ATOM 115 CB ARG A 9 -3.251 -5.186 -3.836 1.00 1.46 C ATOM 116 CG ARG A 9 -3.769 -4.369 -5.018 1.00 1.56 C ATOM 117 CD ARG A 9 -3.934 -5.299 -6.220 1.00 1.62 C ATOM 118 NE ARG A 9 -4.822 -6.431 -5.831 1.00 1.96 N ATOM 119 CZ ARG A 9 -5.152 -7.325 -6.722 1.00 2.22 C ATOM 120 NH1 ARG A 9 -5.714 -6.934 -7.833 1.00 2.48 N ATOM 121 NH2 ARG A 9 -4.912 -8.584 -6.470 1.00 2.36 N ATOM 0 H ARG A 9 -2.719 -2.422 -3.833 1.00 1.36 H new ATOM 0 HA ARG A 9 -2.998 -4.549 -1.740 1.00 1.43 H new ATOM 0 HB2 ARG A 9 -2.486 -5.882 -4.179 1.00 1.46 H new ATOM 0 HB3 ARG A 9 -4.062 -5.784 -3.420 1.00 1.46 H new ATOM 0 HG2 ARG A 9 -4.722 -3.903 -4.767 1.00 1.56 H new ATOM 0 HG3 ARG A 9 -3.073 -3.564 -5.255 1.00 1.56 H new ATOM 0 HD2 ARG A 9 -4.362 -4.755 -7.062 1.00 1.62 H new ATOM 0 HD3 ARG A 9 -2.963 -5.674 -6.543 1.00 1.62 H new ATOM 0 HE ARG A 9 -5.169 -6.506 -4.875 1.00 1.96 H new ATOM 0 HH11 ARG A 9 -5.889 -5.942 -7.994 1.00 2.48 H new ATOM 0 HH12 ARG A 9 -5.978 -7.620 -8.540 1.00 2.48 H new ATOM 0 HH21 ARG A 9 -4.474 -8.853 -5.589 1.00 2.36 H new ATOM 0 HH22 ARG A 9 -5.163 -9.298 -7.154 1.00 2.36 H new ATOM 135 N PRO A 10 -0.611 -5.502 -2.294 1.00 1.41 N ATOM 136 CA PRO A 10 0.842 -5.724 -2.301 1.00 1.35 C ATOM 137 C PRO A 10 1.450 -5.363 -3.647 1.00 1.19 C ATOM 138 O PRO A 10 0.756 -5.167 -4.625 1.00 1.17 O ATOM 139 CB PRO A 10 0.995 -7.226 -2.015 1.00 1.45 C ATOM 140 CG PRO A 10 -0.366 -7.730 -1.469 1.00 1.61 C ATOM 141 CD PRO A 10 -1.387 -6.594 -1.654 1.00 1.60 C ATOM 0 HA PRO A 10 1.358 -5.103 -1.569 1.00 1.35 H new ATOM 0 HB2 PRO A 10 1.269 -7.764 -2.922 1.00 1.45 H new ATOM 0 HB3 PRO A 10 1.789 -7.400 -1.289 1.00 1.45 H new ATOM 0 HG2 PRO A 10 -0.686 -8.624 -2.004 1.00 1.61 H new ATOM 0 HG3 PRO A 10 -0.280 -8.001 -0.417 1.00 1.61 H new ATOM 0 HD2 PRO A 10 -2.222 -6.908 -2.280 1.00 1.60 H new ATOM 0 HD3 PRO A 10 -1.806 -6.277 -0.699 1.00 1.60 H new ATOM 149 N CYS A 11 2.744 -5.301 -3.654 1.00 1.14 N ATOM 150 CA CYS A 11 3.490 -4.963 -4.863 1.00 1.03 C ATOM 151 C CYS A 11 4.956 -5.033 -4.486 1.00 1.08 C ATOM 152 O CYS A 11 5.808 -4.479 -5.144 1.00 1.01 O ATOM 153 CB CYS A 11 3.161 -3.535 -5.319 1.00 0.99 C ATOM 154 SG CYS A 11 4.118 -2.189 -4.580 1.00 1.38 S ATOM 0 H CYS A 11 3.327 -5.479 -2.836 1.00 1.14 H new ATOM 0 HA CYS A 11 3.237 -5.644 -5.676 1.00 1.03 H new ATOM 0 HB2 CYS A 11 3.291 -3.487 -6.400 1.00 0.99 H new ATOM 0 HB3 CYS A 11 2.106 -3.350 -5.116 1.00 0.99 H new ATOM 159 N SER A 12 5.201 -5.684 -3.383 1.00 1.30 N ATOM 160 CA SER A 12 6.605 -5.825 -2.910 1.00 1.51 C ATOM 161 C SER A 12 7.567 -6.023 -4.083 1.00 1.41 C ATOM 162 O SER A 12 7.252 -6.714 -5.029 1.00 1.32 O ATOM 163 CB SER A 12 6.682 -7.056 -2.000 1.00 1.81 C ATOM 164 OG SER A 12 7.680 -6.722 -1.047 1.00 2.06 O ATOM 0 H SER A 12 4.494 -6.122 -2.792 1.00 1.30 H new ATOM 0 HA SER A 12 6.891 -4.918 -2.378 1.00 1.51 H new ATOM 0 HB2 SER A 12 5.724 -7.257 -1.520 1.00 1.81 H new ATOM 0 HB3 SER A 12 6.951 -7.950 -2.562 1.00 1.81 H new ATOM 0 HG SER A 12 7.793 -7.464 -0.417 1.00 2.06 H new ATOM 170 N VAL A 13 8.706 -5.379 -3.980 1.00 1.48 N ATOM 171 CA VAL A 13 9.766 -5.453 -5.022 1.00 1.43 C ATOM 172 C VAL A 13 9.558 -6.531 -6.063 1.00 1.38 C ATOM 173 O VAL A 13 9.574 -6.238 -7.230 1.00 1.23 O ATOM 174 CB VAL A 13 11.087 -5.670 -4.251 1.00 1.71 C ATOM 175 CG1 VAL A 13 11.481 -7.152 -4.189 1.00 1.89 C ATOM 176 CG2 VAL A 13 12.196 -4.899 -4.928 1.00 1.68 C ATOM 0 H VAL A 13 8.947 -4.786 -3.186 1.00 1.48 H new ATOM 0 HA VAL A 13 9.760 -4.533 -5.607 1.00 1.43 H new ATOM 0 HB VAL A 13 10.934 -5.316 -3.231 1.00 1.71 H new ATOM 0 HG11 VAL A 13 12.416 -7.257 -3.638 1.00 1.89 H new ATOM 0 HG12 VAL A 13 10.697 -7.716 -3.684 1.00 1.89 H new ATOM 0 HG13 VAL A 13 11.611 -7.537 -5.201 1.00 1.89 H new ATOM 0 HG21 VAL A 13 13.129 -5.051 -4.385 1.00 1.68 H new ATOM 0 HG22 VAL A 13 12.311 -5.252 -5.953 1.00 1.68 H new ATOM 0 HG23 VAL A 13 11.949 -3.837 -4.935 1.00 1.68 H new ATOM 186 N ASP A 14 9.320 -7.731 -5.660 1.00 1.55 N ATOM 187 CA ASP A 14 9.124 -8.778 -6.692 1.00 1.59 C ATOM 188 C ASP A 14 7.923 -8.479 -7.591 1.00 1.42 C ATOM 189 O ASP A 14 7.491 -9.324 -8.350 1.00 1.55 O ATOM 190 CB ASP A 14 8.915 -10.129 -5.998 1.00 1.86 C ATOM 191 CG ASP A 14 10.192 -10.962 -6.115 1.00 2.21 C ATOM 192 OD1 ASP A 14 11.011 -10.828 -5.220 1.00 2.49 O ATOM 193 OD2 ASP A 14 10.278 -11.687 -7.093 1.00 2.32 O ATOM 0 H ASP A 14 9.252 -8.035 -4.689 1.00 1.55 H new ATOM 0 HA ASP A 14 10.012 -8.801 -7.323 1.00 1.59 H new ATOM 0 HB2 ASP A 14 8.662 -9.976 -4.949 1.00 1.86 H new ATOM 0 HB3 ASP A 14 8.079 -10.659 -6.454 1.00 1.86 H new ATOM 198 N VAL A 15 7.413 -7.283 -7.488 1.00 1.20 N ATOM 199 CA VAL A 15 6.243 -6.892 -8.323 1.00 1.10 C ATOM 200 C VAL A 15 6.498 -5.522 -8.945 1.00 0.91 C ATOM 201 O VAL A 15 5.981 -5.203 -9.998 1.00 0.90 O ATOM 202 CB VAL A 15 4.994 -6.764 -7.445 1.00 1.11 C ATOM 203 CG1 VAL A 15 3.811 -6.393 -8.340 1.00 1.14 C ATOM 204 CG2 VAL A 15 4.687 -8.072 -6.711 1.00 1.28 C ATOM 0 H VAL A 15 7.757 -6.557 -6.859 1.00 1.20 H new ATOM 0 HA VAL A 15 6.098 -7.652 -9.091 1.00 1.10 H new ATOM 0 HB VAL A 15 5.170 -5.994 -6.693 1.00 1.11 H new ATOM 0 HG11 VAL A 15 2.911 -6.297 -7.732 1.00 1.14 H new ATOM 0 HG12 VAL A 15 4.015 -5.445 -8.838 1.00 1.14 H new ATOM 0 HG13 VAL A 15 3.662 -7.172 -9.088 1.00 1.14 H new ATOM 0 HG21 VAL A 15 3.795 -7.944 -6.098 1.00 1.28 H new ATOM 0 HG22 VAL A 15 4.517 -8.866 -7.438 1.00 1.28 H new ATOM 0 HG23 VAL A 15 5.530 -8.338 -6.074 1.00 1.28 H new ATOM 214 N LEU A 16 7.299 -4.737 -8.272 1.00 0.83 N ATOM 215 CA LEU A 16 7.613 -3.384 -8.790 1.00 0.71 C ATOM 216 C LEU A 16 8.779 -3.513 -9.728 1.00 0.77 C ATOM 217 O LEU A 16 8.945 -2.751 -10.658 1.00 0.73 O ATOM 218 CB LEU A 16 8.046 -2.491 -7.624 1.00 0.79 C ATOM 219 CG LEU A 16 6.826 -2.106 -6.801 1.00 0.79 C ATOM 220 CD1 LEU A 16 7.266 -1.790 -5.368 1.00 1.01 C ATOM 221 CD2 LEU A 16 6.175 -0.867 -7.420 1.00 0.76 C ATOM 0 H LEU A 16 7.746 -4.979 -7.388 1.00 0.83 H new ATOM 0 HA LEU A 16 6.743 -2.958 -9.289 1.00 0.71 H new ATOM 0 HB2 LEU A 16 8.769 -3.015 -6.999 1.00 0.79 H new ATOM 0 HB3 LEU A 16 8.541 -1.596 -8.001 1.00 0.79 H new ATOM 0 HG LEU A 16 6.110 -2.928 -6.790 1.00 0.79 H new ATOM 0 HD11 LEU A 16 6.396 -1.513 -4.773 1.00 1.01 H new ATOM 0 HD12 LEU A 16 7.740 -2.669 -4.931 1.00 1.01 H new ATOM 0 HD13 LEU A 16 7.976 -0.963 -5.379 1.00 1.01 H new ATOM 0 HD21 LEU A 16 5.300 -0.585 -6.835 1.00 0.76 H new ATOM 0 HD22 LEU A 16 6.889 -0.044 -7.423 1.00 0.76 H new ATOM 0 HD23 LEU A 16 5.872 -1.088 -8.443 1.00 0.76 H new ATOM 233 N LEU A 17 9.579 -4.489 -9.439 1.00 0.91 N ATOM 234 CA LEU A 17 10.756 -4.730 -10.273 1.00 1.03 C ATOM 235 C LEU A 17 10.306 -5.000 -11.693 1.00 0.97 C ATOM 236 O LEU A 17 11.080 -4.955 -12.629 1.00 1.09 O ATOM 237 CB LEU A 17 11.411 -5.966 -9.682 1.00 1.25 C ATOM 238 CG LEU A 17 12.523 -5.527 -8.756 1.00 1.78 C ATOM 239 CD1 LEU A 17 13.044 -6.743 -7.989 1.00 2.26 C ATOM 240 CD2 LEU A 17 13.670 -4.911 -9.564 1.00 2.36 C ATOM 0 H LEU A 17 9.461 -5.130 -8.654 1.00 0.91 H new ATOM 0 HA LEU A 17 11.442 -3.883 -10.295 1.00 1.03 H new ATOM 0 HB2 LEU A 17 10.677 -6.559 -9.137 1.00 1.25 H new ATOM 0 HB3 LEU A 17 11.807 -6.600 -10.475 1.00 1.25 H new ATOM 0 HG LEU A 17 12.137 -4.782 -8.060 1.00 1.78 H new ATOM 0 HD11 LEU A 17 13.846 -6.434 -7.319 1.00 2.26 H new ATOM 0 HD12 LEU A 17 12.233 -7.181 -7.407 1.00 2.26 H new ATOM 0 HD13 LEU A 17 13.424 -7.482 -8.694 1.00 2.26 H new ATOM 0 HD21 LEU A 17 14.465 -4.598 -8.887 1.00 2.36 H new ATOM 0 HD22 LEU A 17 14.059 -5.650 -10.265 1.00 2.36 H new ATOM 0 HD23 LEU A 17 13.303 -4.046 -10.116 1.00 2.36 H new ATOM 252 N SER A 18 9.043 -5.278 -11.808 1.00 0.88 N ATOM 253 CA SER A 18 8.468 -5.561 -13.144 1.00 0.95 C ATOM 254 C SER A 18 7.879 -4.297 -13.770 1.00 0.89 C ATOM 255 O SER A 18 7.609 -4.266 -14.955 1.00 1.04 O ATOM 256 CB SER A 18 7.348 -6.591 -12.978 1.00 1.07 C ATOM 257 OG SER A 18 7.760 -7.687 -13.782 1.00 2.01 O ATOM 0 H SER A 18 8.383 -5.321 -11.032 1.00 0.88 H new ATOM 0 HA SER A 18 9.258 -5.935 -13.795 1.00 0.95 H new ATOM 0 HB2 SER A 18 7.229 -6.885 -11.935 1.00 1.07 H new ATOM 0 HB3 SER A 18 6.389 -6.193 -13.309 1.00 1.07 H new ATOM 0 HG SER A 18 7.091 -8.401 -13.730 1.00 2.01 H new ATOM 263 N TYR A 19 7.685 -3.273 -12.974 1.00 0.77 N ATOM 264 CA TYR A 19 7.115 -2.028 -13.542 1.00 0.84 C ATOM 265 C TYR A 19 8.150 -1.312 -14.396 1.00 1.00 C ATOM 266 O TYR A 19 7.813 -0.524 -15.257 1.00 1.20 O ATOM 267 CB TYR A 19 6.709 -1.105 -12.391 1.00 0.73 C ATOM 268 CG TYR A 19 5.251 -1.372 -12.036 1.00 0.69 C ATOM 269 CD1 TYR A 19 4.852 -2.637 -11.665 1.00 0.76 C ATOM 270 CD2 TYR A 19 4.305 -0.369 -12.125 1.00 0.84 C ATOM 271 CE1 TYR A 19 3.532 -2.901 -11.393 1.00 0.84 C ATOM 272 CE2 TYR A 19 2.981 -0.635 -11.856 1.00 0.88 C ATOM 273 CZ TYR A 19 2.582 -1.904 -11.486 1.00 0.83 C ATOM 274 OH TYR A 19 1.256 -2.173 -11.218 1.00 1.01 O ATOM 0 H TYR A 19 7.894 -3.251 -11.976 1.00 0.77 H new ATOM 0 HA TYR A 19 6.253 -2.280 -14.160 1.00 0.84 H new ATOM 0 HB2 TYR A 19 7.346 -1.280 -11.524 1.00 0.73 H new ATOM 0 HB3 TYR A 19 6.842 -0.062 -12.679 1.00 0.73 H new ATOM 0 HD1 TYR A 19 5.583 -3.428 -11.587 1.00 0.76 H new ATOM 0 HD2 TYR A 19 4.606 0.629 -12.407 1.00 0.84 H new ATOM 0 HE1 TYR A 19 3.234 -3.898 -11.104 1.00 0.84 H new ATOM 0 HE2 TYR A 19 2.249 0.155 -11.935 1.00 0.88 H new ATOM 0 HH TYR A 19 0.727 -1.356 -11.331 1.00 1.01 H new ATOM 284 N CYS A 20 9.396 -1.601 -14.139 1.00 1.00 N ATOM 285 CA CYS A 20 10.468 -0.944 -14.929 1.00 1.24 C ATOM 286 C CYS A 20 10.828 -1.777 -16.157 1.00 1.46 C ATOM 287 O CYS A 20 11.740 -1.356 -16.848 1.00 2.04 O ATOM 288 CB CYS A 20 11.707 -0.805 -14.040 1.00 1.49 C ATOM 289 SG CYS A 20 12.034 0.827 -13.330 1.00 1.72 S ATOM 290 OXT CYS A 20 10.170 -2.789 -16.335 1.00 1.94 O ATOM 0 H CYS A 20 9.713 -2.256 -13.424 1.00 1.00 H new ATOM 0 HA CYS A 20 10.117 0.032 -15.264 1.00 1.24 H new ATOM 0 HB2 CYS A 20 11.617 -1.518 -13.221 1.00 1.49 H new ATOM 0 HB3 CYS A 20 12.578 -1.100 -14.625 1.00 1.49 H new TER 295 CYS A 20 HETATM 296 N PCA B -2 1.134 -3.369 13.617 1.00 8.69 N HETATM 297 CA PCA B -2 1.413 -4.798 13.310 1.00 8.18 C HETATM 298 CB PCA B -2 0.213 -5.261 12.462 1.00 8.76 C HETATM 299 CG PCA B -2 -0.655 -4.012 12.261 1.00 9.52 C HETATM 300 CD PCA B -2 0.057 -2.923 13.052 1.00 9.37 C HETATM 301 OE PCA B -2 -0.354 -1.783 13.128 1.00 10.09 O HETATM 302 C PCA B -2 2.696 -4.948 12.500 1.00 7.27 C HETATM 303 O PCA B -2 3.255 -6.023 12.423 1.00 7.45 O HETATM 0 H2 PCA B -2 0.255 -3.298 14.169 1.00 8.69 H new HETATM 0 HA PCA B -2 1.543 -5.382 14.221 1.00 8.18 H new HETATM 0 HB2 PCA B -2 0.542 -5.668 11.506 1.00 8.76 H new HETATM 0 HB3 PCA B -2 -0.345 -6.049 12.969 1.00 8.76 H new HETATM 0 HG2 PCA B -2 -0.734 -3.749 11.206 1.00 9.52 H new HETATM 0 HG3 PCA B -2 -1.669 -4.170 12.627 1.00 9.52 H new ATOM 310 N GLN B -1 3.122 -3.847 11.925 1.00 6.83 N ATOM 311 CA GLN B -1 4.369 -3.822 11.092 1.00 6.13 C ATOM 312 C GLN B -1 4.824 -5.217 10.648 1.00 5.60 C ATOM 313 O GLN B -1 5.831 -5.719 11.106 1.00 6.19 O ATOM 314 CB GLN B -1 5.495 -3.177 11.920 1.00 7.01 C ATOM 315 CG GLN B -1 5.790 -4.013 13.172 1.00 7.84 C ATOM 316 CD GLN B -1 5.516 -3.165 14.414 1.00 8.62 C ATOM 317 OE1 GLN B -1 4.747 -3.537 15.278 1.00 8.93 O ATOM 318 NE2 GLN B -1 6.124 -2.020 14.541 1.00 9.24 N ATOM 0 H GLN B -1 2.648 -2.947 12.000 1.00 6.83 H new ATOM 0 HA GLN B -1 4.148 -3.252 10.190 1.00 6.13 H new ATOM 0 HB2 GLN B -1 6.396 -3.090 11.313 1.00 7.01 H new ATOM 0 HB3 GLN B -1 5.208 -2.166 12.210 1.00 7.01 H new ATOM 0 HG2 GLN B -1 5.167 -4.908 13.182 1.00 7.84 H new ATOM 0 HG3 GLN B -1 6.828 -4.347 13.166 1.00 7.84 H new ATOM 0 HE21 GLN B -1 6.771 -1.703 13.819 1.00 9.24 H new ATOM 0 HE22 GLN B -1 5.954 -1.440 15.363 1.00 9.24 H new ATOM 327 N PRO B 0 4.071 -5.814 9.756 1.00 4.72 N ATOM 328 CA PRO B 0 4.395 -7.150 9.250 1.00 4.51 C ATOM 329 C PRO B 0 5.679 -7.102 8.411 1.00 4.01 C ATOM 330 O PRO B 0 6.564 -6.313 8.679 1.00 4.14 O ATOM 331 CB PRO B 0 3.170 -7.541 8.386 1.00 4.30 C ATOM 332 CG PRO B 0 2.200 -6.339 8.379 1.00 4.05 C ATOM 333 CD PRO B 0 2.861 -5.210 9.175 1.00 4.26 C ATOM 0 HA PRO B 0 4.578 -7.873 10.045 1.00 4.51 H new ATOM 0 HB2 PRO B 0 3.481 -7.788 7.371 1.00 4.30 H new ATOM 0 HB3 PRO B 0 2.681 -8.426 8.794 1.00 4.30 H new ATOM 0 HG2 PRO B 0 1.994 -6.018 7.358 1.00 4.05 H new ATOM 0 HG3 PRO B 0 1.245 -6.615 8.825 1.00 4.05 H new ATOM 0 HD2 PRO B 0 3.111 -4.367 8.531 1.00 4.26 H new ATOM 0 HD3 PRO B 0 2.196 -4.832 9.952 1.00 4.26 H new ATOM 341 N GLN B 1 5.757 -7.935 7.418 1.00 4.07 N ATOM 342 CA GLN B 1 6.972 -7.943 6.563 1.00 4.26 C ATOM 343 C GLN B 1 6.949 -6.774 5.581 1.00 3.48 C ATOM 344 O GLN B 1 7.982 -6.253 5.214 1.00 3.96 O ATOM 345 CB GLN B 1 7.010 -9.256 5.770 1.00 5.22 C ATOM 346 CG GLN B 1 5.583 -9.774 5.571 1.00 5.54 C ATOM 347 CD GLN B 1 5.153 -10.566 6.808 1.00 6.64 C ATOM 348 OE1 GLN B 1 5.937 -11.273 7.410 1.00 7.30 O ATOM 349 NE2 GLN B 1 3.918 -10.479 7.218 1.00 7.45 N ATOM 0 H GLN B 1 5.036 -8.609 7.161 1.00 4.07 H new ATOM 0 HA GLN B 1 7.852 -7.851 7.200 1.00 4.26 H new ATOM 0 HB2 GLN B 1 7.488 -9.096 4.804 1.00 5.22 H new ATOM 0 HB3 GLN B 1 7.606 -9.997 6.302 1.00 5.22 H new ATOM 0 HG2 GLN B 1 4.901 -8.940 5.405 1.00 5.54 H new ATOM 0 HG3 GLN B 1 5.534 -10.407 4.685 1.00 5.54 H new ATOM 0 HE21 GLN B 1 3.255 -9.887 6.717 1.00 7.45 H new ATOM 0 HE22 GLN B 1 3.615 -11.003 8.039 1.00 7.45 H new ATOM 358 N ALA B 2 5.767 -6.384 5.178 1.00 2.97 N ATOM 359 CA ALA B 2 5.647 -5.259 4.228 1.00 3.02 C ATOM 360 C ALA B 2 4.255 -5.217 3.617 1.00 2.54 C ATOM 361 O ALA B 2 3.785 -6.182 3.050 1.00 3.37 O ATOM 362 CB ALA B 2 6.661 -5.440 3.105 1.00 4.38 C ATOM 0 H ALA B 2 4.884 -6.802 5.471 1.00 2.97 H new ATOM 0 HA ALA B 2 5.831 -4.330 4.768 1.00 3.02 H new ATOM 0 HB1 ALA B 2 6.576 -4.612 2.401 1.00 4.38 H new ATOM 0 HB2 ALA B 2 7.667 -5.459 3.523 1.00 4.38 H new ATOM 0 HB3 ALA B 2 6.466 -6.379 2.586 1.00 4.38 H new ATOM 368 N VAL B 3 3.630 -4.093 3.755 1.00 2.03 N ATOM 369 CA VAL B 3 2.259 -3.931 3.198 1.00 2.16 C ATOM 370 C VAL B 3 1.828 -2.474 3.214 1.00 2.07 C ATOM 371 O VAL B 3 1.061 -2.026 2.386 1.00 2.69 O ATOM 372 CB VAL B 3 1.298 -4.723 4.087 1.00 2.35 C ATOM 373 CG1 VAL B 3 1.084 -3.957 5.396 1.00 2.99 C ATOM 374 CG2 VAL B 3 -0.042 -4.886 3.369 1.00 2.98 C ATOM 0 H VAL B 3 4.006 -3.272 4.230 1.00 2.03 H new ATOM 0 HA VAL B 3 2.249 -4.286 2.167 1.00 2.16 H new ATOM 0 HB VAL B 3 1.717 -5.707 4.299 1.00 2.35 H new ATOM 0 HG11 VAL B 3 0.400 -4.514 6.036 1.00 2.99 H new ATOM 0 HG12 VAL B 3 2.039 -3.834 5.906 1.00 2.99 H new ATOM 0 HG13 VAL B 3 0.660 -2.977 5.179 1.00 2.99 H new ATOM 0 HG21 VAL B 3 -0.727 -5.450 4.001 1.00 2.98 H new ATOM 0 HG22 VAL B 3 -0.465 -3.903 3.161 1.00 2.98 H new ATOM 0 HG23 VAL B 3 0.110 -5.421 2.432 1.00 2.98 H new ATOM 384 N HIS B 4 2.336 -1.779 4.173 1.00 1.67 N ATOM 385 CA HIS B 4 1.998 -0.335 4.316 1.00 1.94 C ATOM 386 C HIS B 4 1.956 0.370 2.971 1.00 1.93 C ATOM 387 O HIS B 4 1.084 1.175 2.714 1.00 3.30 O ATOM 388 CB HIS B 4 3.075 0.330 5.177 1.00 2.18 C ATOM 389 CG HIS B 4 4.222 -0.654 5.376 1.00 2.27 C ATOM 390 ND1 HIS B 4 4.565 -1.169 6.480 1.00 2.56 N ATOM 391 CD2 HIS B 4 5.099 -1.175 4.449 1.00 2.85 C ATOM 392 CE1 HIS B 4 5.564 -1.951 6.318 1.00 3.01 C ATOM 393 NE2 HIS B 4 5.959 -2.002 5.057 1.00 3.39 N ATOM 0 H HIS B 4 2.978 -2.144 4.876 1.00 1.67 H new ATOM 0 HA HIS B 4 1.012 -0.258 4.774 1.00 1.94 H new ATOM 0 HB2 HIS B 4 3.436 1.238 4.695 1.00 2.18 H new ATOM 0 HB3 HIS B 4 2.659 0.625 6.140 1.00 2.18 H new ATOM 0 HD1 HIS B 4 4.109 -0.986 7.374 1.00 2.56 H new ATOM 0 HD2 HIS B 4 5.093 -0.950 3.393 1.00 2.85 H new ATOM 0 HE1 HIS B 4 6.031 -2.506 7.118 1.00 3.01 H new ATOM 401 N THR B 5 2.886 0.026 2.139 1.00 1.58 N ATOM 402 CA THR B 5 2.959 0.638 0.801 1.00 1.54 C ATOM 403 C THR B 5 2.740 2.151 0.856 1.00 1.56 C ATOM 404 O THR B 5 2.600 2.725 1.918 1.00 2.04 O ATOM 405 CB THR B 5 1.881 0.005 -0.066 1.00 1.82 C ATOM 406 OG1 THR B 5 0.656 0.243 0.601 1.00 2.10 O ATOM 407 CG2 THR B 5 2.018 -1.523 -0.102 1.00 1.79 C ATOM 0 H THR B 5 3.610 -0.665 2.335 1.00 1.58 H new ATOM 0 HA THR B 5 3.953 0.464 0.388 1.00 1.54 H new ATOM 0 HB THR B 5 1.948 0.413 -1.075 1.00 1.82 H new ATOM 0 HG1 THR B 5 0.731 1.057 1.142 1.00 2.10 H new ATOM 0 HG21 THR B 5 1.233 -1.944 -0.730 1.00 1.79 H new ATOM 0 HG22 THR B 5 2.992 -1.791 -0.510 1.00 1.79 H new ATOM 0 HG23 THR B 5 1.926 -1.920 0.909 1.00 1.79 H new ATOM 415 N TYR B 6 2.748 2.766 -0.297 1.00 1.27 N ATOM 416 CA TYR B 6 2.546 4.232 -0.364 1.00 1.34 C ATOM 417 C TYR B 6 1.469 4.569 -1.394 1.00 1.30 C ATOM 418 O TYR B 6 0.771 3.692 -1.861 1.00 1.64 O ATOM 419 CB TYR B 6 3.881 4.801 -0.807 1.00 1.33 C ATOM 420 CG TYR B 6 4.888 3.700 -0.543 1.00 1.36 C ATOM 421 CD1 TYR B 6 5.291 3.440 0.744 1.00 1.61 C ATOM 422 CD2 TYR B 6 5.277 2.848 -1.553 1.00 1.22 C ATOM 423 CE1 TYR B 6 6.058 2.340 1.026 1.00 1.71 C ATOM 424 CE2 TYR B 6 6.046 1.745 -1.278 1.00 1.33 C ATOM 425 CZ TYR B 6 6.448 1.479 0.018 1.00 1.58 C ATOM 426 OH TYR B 6 7.225 0.374 0.299 1.00 1.74 O ATOM 0 H TYR B 6 2.887 2.308 -1.198 1.00 1.27 H new ATOM 0 HA TYR B 6 2.222 4.641 0.593 1.00 1.34 H new ATOM 0 HB2 TYR B 6 3.863 5.073 -1.862 1.00 1.33 H new ATOM 0 HB3 TYR B 6 4.129 5.704 -0.249 1.00 1.33 H new ATOM 0 HD1 TYR B 6 5.001 4.109 1.541 1.00 1.61 H new ATOM 0 HD2 TYR B 6 4.974 3.050 -2.570 1.00 1.22 H new ATOM 0 HE1 TYR B 6 6.360 2.144 2.044 1.00 1.71 H new ATOM 0 HE2 TYR B 6 6.339 1.081 -2.078 1.00 1.33 H new ATOM 0 HH TYR B 6 7.403 -0.120 -0.529 1.00 1.74 H new ATOM 436 N CYS B 7 1.342 5.822 -1.734 1.00 1.24 N ATOM 437 CA CYS B 7 0.304 6.193 -2.735 1.00 1.22 C ATOM 438 C CYS B 7 0.596 7.565 -3.345 1.00 1.18 C ATOM 439 O CYS B 7 0.498 8.576 -2.679 1.00 1.45 O ATOM 440 CB CYS B 7 -1.060 6.233 -2.026 1.00 1.51 C ATOM 441 SG CYS B 7 -1.327 5.062 -0.665 1.00 1.69 S ATOM 0 H CYS B 7 1.902 6.593 -1.369 1.00 1.24 H new ATOM 0 HA CYS B 7 0.303 5.456 -3.538 1.00 1.22 H new ATOM 0 HB2 CYS B 7 -1.209 7.241 -1.638 1.00 1.51 H new ATOM 0 HB3 CYS B 7 -1.834 6.062 -2.774 1.00 1.51 H new ATOM 446 N GLY B 8 0.953 7.569 -4.606 1.00 0.99 N ATOM 447 CA GLY B 8 1.258 8.864 -5.284 1.00 1.05 C ATOM 448 C GLY B 8 2.646 9.360 -4.874 1.00 1.06 C ATOM 449 O GLY B 8 3.028 9.215 -3.735 1.00 1.10 O ATOM 0 H GLY B 8 1.045 6.738 -5.190 1.00 0.99 H new ATOM 0 HA2 GLY B 8 1.214 8.736 -6.366 1.00 1.05 H new ATOM 0 HA3 GLY B 8 0.505 9.607 -5.020 1.00 1.05 H new ATOM 453 N ARG B 9 3.364 9.929 -5.819 1.00 1.11 N ATOM 454 CA ARG B 9 4.737 10.447 -5.517 1.00 1.12 C ATOM 455 C ARG B 9 5.645 9.347 -4.993 1.00 1.02 C ATOM 456 O ARG B 9 6.563 8.925 -5.662 1.00 0.94 O ATOM 457 CB ARG B 9 4.633 11.526 -4.450 1.00 1.25 C ATOM 458 CG ARG B 9 5.995 12.214 -4.290 1.00 1.29 C ATOM 459 CD ARG B 9 6.174 12.622 -2.833 1.00 1.46 C ATOM 460 NE ARG B 9 5.090 13.574 -2.465 1.00 2.09 N ATOM 461 CZ ARG B 9 5.339 14.533 -1.614 1.00 2.51 C ATOM 462 NH1 ARG B 9 5.999 15.583 -2.021 1.00 2.77 N ATOM 463 NH2 ARG B 9 4.920 14.411 -0.384 1.00 2.94 N ATOM 0 H ARG B 9 3.057 10.056 -6.783 1.00 1.11 H new ATOM 0 HA ARG B 9 5.161 10.841 -6.441 1.00 1.12 H new ATOM 0 HB2 ARG B 9 3.874 12.257 -4.729 1.00 1.25 H new ATOM 0 HB3 ARG B 9 4.321 11.087 -3.502 1.00 1.25 H new ATOM 0 HG2 ARG B 9 6.796 11.540 -4.594 1.00 1.29 H new ATOM 0 HG3 ARG B 9 6.053 13.090 -4.936 1.00 1.29 H new ATOM 0 HD2 ARG B 9 6.140 11.744 -2.188 1.00 1.46 H new ATOM 0 HD3 ARG B 9 7.149 13.086 -2.688 1.00 1.46 H new ATOM 0 HE ARG B 9 4.161 13.478 -2.874 1.00 2.09 H new ATOM 0 HH11 ARG B 9 6.311 15.645 -2.990 1.00 2.77 H new ATOM 0 HH12 ARG B 9 6.202 16.342 -1.370 1.00 2.77 H new ATOM 0 HH21 ARG B 9 4.407 13.576 -0.100 1.00 2.94 H new ATOM 0 HH22 ARG B 9 5.106 15.150 0.294 1.00 2.94 H new ATOM 477 N HIS B 10 5.403 8.933 -3.789 1.00 1.08 N ATOM 478 CA HIS B 10 6.245 7.868 -3.220 1.00 1.09 C ATOM 479 C HIS B 10 6.420 6.737 -4.219 1.00 0.99 C ATOM 480 O HIS B 10 7.283 5.899 -4.060 1.00 1.07 O ATOM 481 CB HIS B 10 5.578 7.389 -1.942 1.00 1.21 C ATOM 482 CG HIS B 10 5.717 8.546 -0.961 1.00 1.32 C ATOM 483 ND1 HIS B 10 6.722 9.315 -0.899 1.00 1.69 N ATOM 484 CD2 HIS B 10 4.810 9.073 -0.082 1.00 1.45 C ATOM 485 CE1 HIS B 10 6.513 10.264 -0.075 1.00 1.82 C ATOM 486 NE2 HIS B 10 5.319 10.177 0.490 1.00 1.56 N ATOM 0 H HIS B 10 4.664 9.285 -3.181 1.00 1.08 H new ATOM 0 HA HIS B 10 7.243 8.243 -2.994 1.00 1.09 H new ATOM 0 HB2 HIS B 10 4.530 7.142 -2.113 1.00 1.21 H new ATOM 0 HB3 HIS B 10 6.060 6.489 -1.560 1.00 1.21 H new ATOM 0 HD2 HIS B 10 3.832 8.663 0.121 1.00 1.45 H new ATOM 0 HE1 HIS B 10 7.226 11.047 0.137 1.00 1.82 H new ATOM 0 HE2 HIS B 10 4.893 10.792 1.184 1.00 1.56 H new ATOM 494 N LEU B 11 5.593 6.739 -5.237 1.00 0.88 N ATOM 495 CA LEU B 11 5.702 5.674 -6.258 1.00 0.81 C ATOM 496 C LEU B 11 6.556 6.182 -7.407 1.00 0.80 C ATOM 497 O LEU B 11 7.190 5.407 -8.097 1.00 0.85 O ATOM 498 CB LEU B 11 4.303 5.307 -6.796 1.00 0.76 C ATOM 499 CG LEU B 11 3.628 4.286 -5.864 1.00 0.82 C ATOM 500 CD1 LEU B 11 4.451 2.989 -5.792 1.00 1.33 C ATOM 501 CD2 LEU B 11 3.502 4.888 -4.466 1.00 1.54 C ATOM 0 H LEU B 11 4.858 7.428 -5.396 1.00 0.88 H new ATOM 0 HA LEU B 11 6.155 4.790 -5.809 1.00 0.81 H new ATOM 0 HB2 LEU B 11 3.688 6.203 -6.872 1.00 0.76 H new ATOM 0 HB3 LEU B 11 4.389 4.893 -7.801 1.00 0.76 H new ATOM 0 HG LEU B 11 2.640 4.048 -6.259 1.00 0.82 H new ATOM 0 HD11 LEU B 11 3.956 2.280 -5.128 1.00 1.33 H new ATOM 0 HD12 LEU B 11 4.534 2.555 -6.788 1.00 1.33 H new ATOM 0 HD13 LEU B 11 5.447 3.211 -5.409 1.00 1.33 H new ATOM 0 HD21 LEU B 11 3.024 4.168 -3.802 1.00 1.54 H new ATOM 0 HD22 LEU B 11 4.493 5.132 -4.084 1.00 1.54 H new ATOM 0 HD23 LEU B 11 2.898 5.794 -4.513 1.00 1.54 H new ATOM 513 N ALA B 12 6.563 7.479 -7.606 1.00 0.83 N ATOM 514 CA ALA B 12 7.392 8.006 -8.718 1.00 0.88 C ATOM 515 C ALA B 12 8.848 7.998 -8.282 1.00 0.84 C ATOM 516 O ALA B 12 9.751 8.184 -9.074 1.00 1.18 O ATOM 517 CB ALA B 12 6.959 9.445 -9.031 1.00 1.05 C ATOM 0 H ALA B 12 6.046 8.170 -7.062 1.00 0.83 H new ATOM 0 HA ALA B 12 7.267 7.389 -9.608 1.00 0.88 H new ATOM 0 HB1 ALA B 12 7.565 9.838 -9.848 1.00 1.05 H new ATOM 0 HB2 ALA B 12 5.909 9.454 -9.322 1.00 1.05 H new ATOM 0 HB3 ALA B 12 7.096 10.067 -8.146 1.00 1.05 H new ATOM 523 N ARG B 13 9.032 7.783 -7.012 1.00 0.77 N ATOM 524 CA ARG B 13 10.400 7.744 -6.450 1.00 0.90 C ATOM 525 C ARG B 13 10.839 6.288 -6.355 1.00 0.87 C ATOM 526 O ARG B 13 12.012 5.973 -6.353 1.00 0.94 O ATOM 527 CB ARG B 13 10.344 8.358 -5.040 1.00 1.07 C ATOM 528 CG ARG B 13 11.688 8.171 -4.333 1.00 1.22 C ATOM 529 CD ARG B 13 12.799 8.779 -5.193 1.00 1.37 C ATOM 530 NE ARG B 13 13.912 9.222 -4.307 1.00 2.13 N ATOM 531 CZ ARG B 13 14.645 10.241 -4.662 1.00 2.48 C ATOM 532 NH1 ARG B 13 14.226 11.447 -4.387 1.00 2.90 N ATOM 533 NH2 ARG B 13 15.773 10.022 -5.281 1.00 3.25 N ATOM 0 H ARG B 13 8.284 7.632 -6.336 1.00 0.77 H new ATOM 0 HA ARG B 13 11.102 8.297 -7.074 1.00 0.90 H new ATOM 0 HB2 ARG B 13 10.103 9.419 -5.106 1.00 1.07 H new ATOM 0 HB3 ARG B 13 9.550 7.886 -4.460 1.00 1.07 H new ATOM 0 HG2 ARG B 13 11.667 8.649 -3.354 1.00 1.22 H new ATOM 0 HG3 ARG B 13 11.880 7.111 -4.166 1.00 1.22 H new ATOM 0 HD2 ARG B 13 13.161 8.046 -5.914 1.00 1.37 H new ATOM 0 HD3 ARG B 13 12.413 9.624 -5.764 1.00 1.37 H new ATOM 0 HE ARG B 13 14.099 8.733 -3.431 1.00 2.13 H new ATOM 0 HH11 ARG B 13 13.339 11.580 -3.902 1.00 2.90 H new ATOM 0 HH12 ARG B 13 14.786 12.255 -4.657 1.00 2.90 H new ATOM 0 HH21 ARG B 13 16.068 9.066 -5.480 1.00 3.25 H new ATOM 0 HH22 ARG B 13 16.359 10.807 -5.566 1.00 3.25 H new ATOM 547 N THR B 14 9.861 5.433 -6.269 1.00 0.92 N ATOM 548 CA THR B 14 10.138 3.978 -6.171 1.00 1.02 C ATOM 549 C THR B 14 10.786 3.449 -7.450 1.00 0.88 C ATOM 550 O THR B 14 11.848 2.860 -7.407 1.00 0.94 O ATOM 551 CB THR B 14 8.796 3.262 -5.969 1.00 1.24 C ATOM 552 OG1 THR B 14 8.200 3.892 -4.852 1.00 1.57 O ATOM 553 CG2 THR B 14 8.989 1.806 -5.522 1.00 1.30 C ATOM 0 H THR B 14 8.872 5.684 -6.262 1.00 0.92 H new ATOM 0 HA THR B 14 10.823 3.798 -5.342 1.00 1.02 H new ATOM 0 HB THR B 14 8.229 3.298 -6.899 1.00 1.24 H new ATOM 0 HG1 THR B 14 7.943 4.807 -5.091 1.00 1.57 H new ATOM 0 HG21 THR B 14 8.015 1.334 -5.390 1.00 1.30 H new ATOM 0 HG22 THR B 14 9.555 1.265 -6.280 1.00 1.30 H new ATOM 0 HG23 THR B 14 9.534 1.784 -4.578 1.00 1.30 H new ATOM 561 N LEU B 15 10.146 3.676 -8.571 1.00 0.86 N ATOM 562 CA LEU B 15 10.733 3.179 -9.848 1.00 1.01 C ATOM 563 C LEU B 15 11.927 4.004 -10.252 1.00 1.13 C ATOM 564 O LEU B 15 12.426 3.888 -11.349 1.00 1.42 O ATOM 565 CB LEU B 15 9.670 3.245 -10.948 1.00 1.14 C ATOM 566 CG LEU B 15 8.421 2.494 -10.484 1.00 0.61 C ATOM 567 CD1 LEU B 15 7.442 2.391 -11.654 1.00 1.35 C ATOM 568 CD2 LEU B 15 8.828 1.085 -10.027 1.00 1.23 C ATOM 0 H LEU B 15 9.260 4.174 -8.655 1.00 0.86 H new ATOM 0 HA LEU B 15 11.062 2.150 -9.703 1.00 1.01 H new ATOM 0 HB2 LEU B 15 9.423 4.283 -11.171 1.00 1.14 H new ATOM 0 HB3 LEU B 15 10.053 2.804 -11.868 1.00 1.14 H new ATOM 0 HG LEU B 15 7.948 3.023 -9.657 1.00 0.61 H new ATOM 0 HD11 LEU B 15 6.547 1.857 -11.334 1.00 1.35 H new ATOM 0 HD12 LEU B 15 7.167 3.392 -11.988 1.00 1.35 H new ATOM 0 HD13 LEU B 15 7.912 1.851 -12.476 1.00 1.35 H new ATOM 0 HD21 LEU B 15 7.944 0.541 -9.694 1.00 1.23 H new ATOM 0 HD22 LEU B 15 9.290 0.552 -10.858 1.00 1.23 H new ATOM 0 HD23 LEU B 15 9.539 1.161 -9.204 1.00 1.23 H new ATOM 580 N ALA B 16 12.331 4.839 -9.359 1.00 1.01 N ATOM 581 CA ALA B 16 13.500 5.704 -9.633 1.00 1.24 C ATOM 582 C ALA B 16 14.650 5.192 -8.807 1.00 1.32 C ATOM 583 O ALA B 16 15.790 5.556 -9.009 1.00 1.56 O ATOM 584 CB ALA B 16 13.185 7.140 -9.222 1.00 1.23 C ATOM 0 H ALA B 16 11.902 4.965 -8.442 1.00 1.01 H new ATOM 0 HA ALA B 16 13.746 5.687 -10.695 1.00 1.24 H new ATOM 0 HB1 ALA B 16 14.048 7.774 -9.425 1.00 1.23 H new ATOM 0 HB2 ALA B 16 12.328 7.501 -9.790 1.00 1.23 H new ATOM 0 HB3 ALA B 16 12.954 7.171 -8.157 1.00 1.23 H new ATOM 590 N ASP B 17 14.293 4.371 -7.861 1.00 1.18 N ATOM 591 CA ASP B 17 15.301 3.778 -6.967 1.00 1.33 C ATOM 592 C ASP B 17 15.477 2.325 -7.360 1.00 1.37 C ATOM 593 O ASP B 17 16.505 1.726 -7.115 1.00 1.61 O ATOM 594 CB ASP B 17 14.798 3.856 -5.521 1.00 1.40 C ATOM 595 CG ASP B 17 15.829 4.598 -4.668 1.00 1.88 C ATOM 596 OD1 ASP B 17 16.158 5.706 -5.058 1.00 2.06 O ATOM 597 OD2 ASP B 17 16.229 4.014 -3.674 1.00 2.49 O ATOM 0 H ASP B 17 13.331 4.087 -7.674 1.00 1.18 H new ATOM 0 HA ASP B 17 16.248 4.311 -7.048 1.00 1.33 H new ATOM 0 HB2 ASP B 17 13.839 4.373 -5.485 1.00 1.40 H new ATOM 0 HB3 ASP B 17 14.635 2.853 -5.126 1.00 1.40 H new ATOM 602 N LEU B 18 14.452 1.781 -7.970 1.00 1.18 N ATOM 603 CA LEU B 18 14.545 0.367 -8.390 1.00 1.23 C ATOM 604 C LEU B 18 15.233 0.297 -9.735 1.00 1.33 C ATOM 605 O LEU B 18 16.171 -0.449 -9.909 1.00 1.50 O ATOM 606 CB LEU B 18 13.147 -0.212 -8.517 1.00 1.14 C ATOM 607 CG LEU B 18 12.568 -0.398 -7.121 1.00 1.06 C ATOM 608 CD1 LEU B 18 11.051 -0.266 -7.199 1.00 1.71 C ATOM 609 CD2 LEU B 18 12.942 -1.791 -6.611 1.00 1.82 C ATOM 0 H LEU B 18 13.574 2.252 -8.188 1.00 1.18 H new ATOM 0 HA LEU B 18 15.112 -0.200 -7.652 1.00 1.23 H new ATOM 0 HB2 LEU B 18 12.514 0.454 -9.103 1.00 1.14 H new ATOM 0 HB3 LEU B 18 13.179 -1.166 -9.043 1.00 1.14 H new ATOM 0 HG LEU B 18 12.965 0.355 -6.440 1.00 1.06 H new ATOM 0 HD11 LEU B 18 10.623 -0.397 -6.205 1.00 1.71 H new ATOM 0 HD12 LEU B 18 10.791 0.722 -7.579 1.00 1.71 H new ATOM 0 HD13 LEU B 18 10.653 -1.028 -7.869 1.00 1.71 H new ATOM 0 HD21 LEU B 18 12.532 -1.935 -5.611 1.00 1.82 H new ATOM 0 HD22 LEU B 18 12.534 -2.546 -7.283 1.00 1.82 H new ATOM 0 HD23 LEU B 18 14.027 -1.886 -6.575 1.00 1.82 H new ATOM 621 N CYS B 19 14.756 1.072 -10.677 1.00 1.31 N ATOM 622 CA CYS B 19 15.413 1.034 -12.005 1.00 1.54 C ATOM 623 C CYS B 19 16.864 1.412 -11.781 1.00 1.75 C ATOM 624 O CYS B 19 17.719 1.237 -12.626 1.00 2.01 O ATOM 625 CB CYS B 19 14.751 2.072 -12.916 1.00 1.60 C ATOM 626 SG CYS B 19 13.714 1.452 -14.263 1.00 1.69 S ATOM 0 H CYS B 19 13.965 1.709 -10.584 1.00 1.31 H new ATOM 0 HA CYS B 19 15.329 0.051 -12.468 1.00 1.54 H new ATOM 0 HB2 CYS B 19 14.140 2.726 -12.294 1.00 1.60 H new ATOM 0 HB3 CYS B 19 15.537 2.689 -13.352 1.00 1.60 H new ATOM 631 N TRP B 20 17.080 1.932 -10.606 1.00 1.68 N ATOM 632 CA TRP B 20 18.426 2.363 -10.194 1.00 1.92 C ATOM 633 C TRP B 20 19.181 1.183 -9.593 1.00 2.00 C ATOM 634 O TRP B 20 20.363 1.028 -9.810 1.00 2.21 O ATOM 635 CB TRP B 20 18.236 3.433 -9.118 1.00 1.87 C ATOM 636 CG TRP B 20 19.153 4.627 -9.394 1.00 2.14 C ATOM 637 CD1 TRP B 20 18.896 5.587 -10.298 1.00 2.17 C ATOM 638 CD2 TRP B 20 20.314 4.876 -8.778 1.00 2.42 C ATOM 639 NE1 TRP B 20 19.944 6.404 -10.197 1.00 2.45 N ATOM 640 CE2 TRP B 20 20.872 6.040 -9.278 1.00 2.62 C ATOM 641 CE3 TRP B 20 20.974 4.179 -7.780 1.00 2.58 C ATOM 642 CZ2 TRP B 20 22.076 6.502 -8.787 1.00 2.93 C ATOM 643 CZ3 TRP B 20 22.178 4.644 -7.290 1.00 2.92 C ATOM 644 CH2 TRP B 20 22.729 5.804 -7.793 1.00 3.08 C ATOM 0 H TRP B 20 16.355 2.076 -9.903 1.00 1.68 H new ATOM 0 HA TRP B 20 18.991 2.745 -11.044 1.00 1.92 H new ATOM 0 HB2 TRP B 20 17.196 3.760 -9.099 1.00 1.87 H new ATOM 0 HB3 TRP B 20 18.456 3.015 -8.136 1.00 1.87 H new ATOM 0 HD1 TRP B 20 18.041 5.676 -10.952 1.00 2.17 H new ATOM 0 HE1 TRP B 20 20.041 7.242 -10.770 1.00 2.45 H new ATOM 0 HE3 TRP B 20 20.546 3.270 -7.384 1.00 2.58 H new ATOM 0 HZ2 TRP B 20 22.507 7.410 -9.181 1.00 2.93 H new ATOM 0 HZ3 TRP B 20 22.690 4.098 -6.511 1.00 2.92 H new ATOM 0 HH2 TRP B 20 23.671 6.165 -7.409 1.00 3.08 H new ATOM 655 N GLU B 21 18.482 0.358 -8.852 1.00 1.87 N ATOM 656 CA GLU B 21 19.175 -0.806 -8.246 1.00 2.05 C ATOM 657 C GLU B 21 19.162 -1.976 -9.217 1.00 2.07 C ATOM 658 O GLU B 21 19.895 -2.932 -9.061 1.00 2.31 O ATOM 659 CB GLU B 21 18.439 -1.207 -6.961 1.00 2.08 C ATOM 660 CG GLU B 21 18.596 -0.093 -5.924 1.00 2.29 C ATOM 661 CD GLU B 21 19.378 -0.627 -4.722 1.00 2.59 C ATOM 662 OE1 GLU B 21 20.582 -0.748 -4.871 1.00 2.90 O ATOM 663 OE2 GLU B 21 18.726 -0.884 -3.723 1.00 3.17 O ATOM 0 H GLU B 21 17.486 0.441 -8.648 1.00 1.87 H new ATOM 0 HA GLU B 21 20.207 -0.540 -8.020 1.00 2.05 H new ATOM 0 HB2 GLU B 21 17.383 -1.379 -7.171 1.00 2.08 H new ATOM 0 HB3 GLU B 21 18.843 -2.142 -6.572 1.00 2.08 H new ATOM 0 HG2 GLU B 21 19.118 0.757 -6.363 1.00 2.29 H new ATOM 0 HG3 GLU B 21 17.616 0.264 -5.606 1.00 2.29 H new ATOM 670 N ALA B 22 18.321 -1.870 -10.205 1.00 1.95 N ATOM 671 CA ALA B 22 18.230 -2.953 -11.209 1.00 2.10 C ATOM 672 C ALA B 22 19.413 -2.839 -12.158 1.00 2.46 C ATOM 673 O ALA B 22 19.695 -3.731 -12.932 1.00 2.81 O ATOM 674 CB ALA B 22 16.928 -2.765 -12.001 1.00 1.94 C ATOM 0 H ALA B 22 17.695 -1.079 -10.357 1.00 1.95 H new ATOM 0 HA ALA B 22 18.239 -3.929 -10.724 1.00 2.10 H new ATOM 0 HB1 ALA B 22 16.840 -3.554 -12.748 1.00 1.94 H new ATOM 0 HB2 ALA B 22 16.078 -2.813 -11.320 1.00 1.94 H new ATOM 0 HB3 ALA B 22 16.941 -1.795 -12.497 1.00 1.94 H new ATOM 680 N GLY B 23 20.081 -1.721 -12.065 1.00 2.50 N ATOM 681 CA GLY B 23 21.260 -1.484 -12.936 1.00 2.93 C ATOM 682 C GLY B 23 21.368 0.004 -13.275 1.00 3.18 C ATOM 683 O GLY B 23 20.944 0.429 -14.331 1.00 3.64 O ATOM 0 H GLY B 23 19.858 -0.962 -11.421 1.00 2.50 H new ATOM 0 HA2 GLY B 23 22.167 -1.818 -12.433 1.00 2.93 H new ATOM 0 HA3 GLY B 23 21.170 -2.069 -13.852 1.00 2.93 H new ATOM 687 N VAL B 24 21.918 0.771 -12.364 1.00 3.05 N ATOM 688 CA VAL B 24 22.057 2.234 -12.629 1.00 3.42 C ATOM 689 C VAL B 24 22.540 2.494 -14.051 1.00 4.18 C ATOM 690 O VAL B 24 22.419 3.588 -14.567 1.00 4.67 O ATOM 691 CB VAL B 24 23.089 2.825 -11.656 1.00 3.35 C ATOM 692 CG1 VAL B 24 23.161 4.340 -11.865 1.00 3.54 C ATOM 693 CG2 VAL B 24 22.663 2.537 -10.216 1.00 3.39 C ATOM 0 H VAL B 24 22.271 0.452 -11.462 1.00 3.05 H new ATOM 0 HA VAL B 24 21.079 2.697 -12.495 1.00 3.42 H new ATOM 0 HB VAL B 24 24.064 2.375 -11.842 1.00 3.35 H new ATOM 0 HG11 VAL B 24 23.891 4.768 -11.178 1.00 3.54 H new ATOM 0 HG12 VAL B 24 23.461 4.552 -12.891 1.00 3.54 H new ATOM 0 HG13 VAL B 24 22.182 4.780 -11.674 1.00 3.54 H new ATOM 0 HG21 VAL B 24 23.397 2.957 -9.528 1.00 3.39 H new ATOM 0 HG22 VAL B 24 21.689 2.988 -10.028 1.00 3.39 H new ATOM 0 HG23 VAL B 24 22.599 1.460 -10.064 1.00 3.39 H new ATOM 703 N ASP B 25 23.075 1.479 -14.651 1.00 4.40 N ATOM 704 CA ASP B 25 23.580 1.621 -16.040 1.00 5.25 C ATOM 705 C ASP B 25 22.473 2.105 -16.973 1.00 5.53 C ATOM 706 O ASP B 25 22.832 2.592 -18.032 1.00 6.15 O ATOM 707 CB ASP B 25 24.063 0.246 -16.517 1.00 5.61 C ATOM 708 CG ASP B 25 25.117 -0.284 -15.544 1.00 6.29 C ATOM 709 OD1 ASP B 25 26.128 0.388 -15.424 1.00 6.73 O ATOM 710 OD2 ASP B 25 24.851 -1.330 -14.976 1.00 6.58 O ATOM 711 OXT ASP B 25 21.328 1.960 -16.576 1.00 5.80 O ATOM 0 H ASP B 25 23.186 0.552 -14.241 1.00 4.40 H new ATOM 0 HA ASP B 25 24.390 2.350 -16.054 1.00 5.25 H new ATOM 0 HB2 ASP B 25 23.224 -0.447 -16.575 1.00 5.61 H new ATOM 0 HB3 ASP B 25 24.483 0.323 -17.520 1.00 5.61 H new TER 716 ASP B 25 CONECT 77 154 CONECT 87 441 CONECT 154 77 CONECT 289 626 CONECT 296 297 300 304 CONECT 297 296 298 302 305 CONECT 298 297 299 306 307 CONECT 299 298 300 308 309 CONECT 300 296 299 301 CONECT 301 300 CONECT 302 297 303 310 CONECT 303 302 CONECT 304 296 CONECT 305 297 CONECT 306 298 CONECT 307 298 CONECT 308 299 CONECT 309 299 CONECT 310 302 CONECT 441 87 CONECT 626 289 END