USER MOD reduce.3.24.130724 H: found=0, std=0, add=341, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 84 hydrogens (0 hets) HEADER NEUROTOXIN 03-MAY-90 1SH1 TITLE SOLUTION STRUCUTRE OF NEUROTOXIN I FROM THE SEA ANEMONE TITLE 2 STICHODACTYLA HELIANTHUS. A NUCLEAR MAGNETIC RESONANCE, TITLE 3 DISTANCE GEOMETRY AND RESTRAINED MOLECULAR DYNAMICS STUDY COMPND MOL_ID: 1; COMPND 2 MOLECULE: NEUROTOXIN I; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STICHODACTYLA HELIANTHUS; SOURCE 3 ORGANISM_TAXID: 6123 KEYWDS NEUROTOXIN EXPDTA SOLUTION NMR AUTHOR R.H.FOGH,R.S.NORTON REVDAT 4 24-FEB-09 1SH1 1 VERSN REVDAT 3 01-APR-03 1SH1 1 JRNL REVDAT 2 15-OCT-94 1SH1 1 COMPND EXPDTA REVDAT 1 15-OCT-91 1SH1 0 JRNL AUTH R.H.FOGH,W.R.KEM,R.S.NORTON JRNL TITL SOLUTION STRUCTURE OF NEUROTOXIN I FROM THE SEA JRNL TITL 2 ANEMONE STICHODACTYLA HELIANTHUS. A NUCLEAR JRNL TITL 3 MAGNETIC RESONANCE, DISTANCE GEOMETRY, AND JRNL TITL 4 RESTRAINED MOLECULAR DYNAMICS STUDY. JRNL REF J.BIOL.CHEM. V. 265 13016 1990 JRNL REFN ISSN 0021-9258 JRNL PMID 1973932 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH R.H.FOGH,B.C.MABBUTT,W.R.KEM,R.S.NORTON REMARK 1 TITL SEQUENCE-SPECIFIC 1H NMR ASSIGNMENTS AND SECONDARY REMARK 1 TITL 2 STRUCTURE IN THE SEA ANEMONE POLYPEPTIDE REMARK 1 TITL 3 STICHODACTYLA HELIANTHUS NEUROTOXIN I REMARK 1 REF BIOCHEMISTRY V. 28 1826 1989 REMARK 1 REFN ISSN 0006-2960 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DISMAN, DISGEO, GROMOS-87 REMARK 3 AUTHORS : BRAUN,GO (DISMAN), HAVEL,WUTHRICH (DISGEO), VAN REMARK 3 GUNSTEREN,BERENDSEN (GROMOS-87) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1SH1 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 TYR A 36 CB - CG - CD2 ANGL. DEV. = -4.0 DEGREES REMARK 500 TYR A 37 CB - CG - CD2 ANGL. DEV. = -3.7 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 THR A 14 -83.13 -125.30 REMARK 500 SER A 25 -167.62 -122.05 REMARK 500 TYR A 37 -76.05 -121.05 REMARK 500 ILE A 39 -75.38 -7.01 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 TYR A 37 0.08 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 2SH1 RELATED DB: PDB DBREF 1SH1 A 1 48 UNP P19651 TXA1_STOHE 1 48 SEQRES 1 A 48 ALA ALA CYS LYS CYS ASP ASP GLU GLY PRO ASP ILE ARG SEQRES 2 A 48 THR ALA PRO LEU THR GLY THR VAL ASP LEU GLY SER CYS SEQRES 3 A 48 ASN ALA GLY TRP GLU LYS CYS ALA SER TYR TYR THR ILE SEQRES 4 A 48 ILE ALA ASP CYS CYS ARG LYS LYS LYS SHEET 1 S1A 4 ALA A 1 CYS A 3 0 SHEET 2 S1A 4 GLY A 19 GLY A 24 -1 O GLY A 19 N CYS A 3 SHEET 3 S1A 4 ILE A 40 LYS A 47 -1 O CYS A 44 N THR A 20 SHEET 4 S1A 4 GLY A 29 CYS A 33 -1 N CYS A 33 O CYS A 43 SHEET 1 S1B 4 ALA A 1 CYS A 3 0 SHEET 2 S1B 4 GLY A 19 GLY A 24 -1 O GLY A 19 N CYS A 3 SHEET 3 S1B 4 ILE A 40 LYS A 47 -1 O CYS A 44 N THR A 20 SHEET 4 S1B 4 ALA A 34 ALA A 34 -1 N ALA A 34 O CYS A 43 SSBOND *** CYS A 5 CYS A 33 1555 1555 2.05 SSBOND *** CYS A 3 CYS A 43 1555 1555 2.05 SSBOND *** CYS A 26 CYS A 44 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0148) USER MOD Single : A 14 THR OG1 : rot 130:sc= 1.02 USER MOD Single : A 18 THR OG1 : rot 75:sc= 0.631 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.352 USER MOD Single : A 27 ASN : amide:sc= 0.147 K(o=0.15,f=-2.4!) USER MOD Single : A 32 LYS NZ :NH3+ -164:sc= 0.0784 (180deg=-0.241) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= -0.062 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.865 USER MOD Single : A 46 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.139) USER MOD Single : A 47 LYS NZ :NH3+ 139:sc= -0.155 (180deg=-0.571) USER MOD Single : A 48 LYS NZ :NH3+ -145:sc= -0.506 (180deg=-0.789) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.634 -1.560 1.244 1.00 0.00 N ATOM 2 CA ALA A 1 1.977 -0.915 0.096 1.00 0.00 C ATOM 3 C ALA A 1 2.930 -0.420 -0.995 1.00 0.00 C ATOM 4 O ALA A 1 3.985 0.145 -0.714 1.00 0.00 O ATOM 5 CB ALA A 1 1.106 0.235 0.600 1.00 0.00 C ATOM 0 H1 ALA A 1 1.914 -1.863 1.931 1.00 0.00 H new ATOM 0 H2 ALA A 1 3.170 -2.389 0.917 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.283 -0.885 1.697 1.00 0.00 H new ATOM 0 HA ALA A 1 1.374 -1.686 -0.384 1.00 0.00 H new ATOM 0 HB1 ALA A 1 0.616 0.718 -0.245 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.351 -0.153 1.284 1.00 0.00 H new ATOM 0 HB3 ALA A 1 1.729 0.962 1.122 1.00 0.00 H new ATOM 9 N ALA A 2 2.489 -0.623 -2.229 1.00 0.00 N ATOM 10 CA ALA A 2 3.254 -0.268 -3.442 1.00 0.00 C ATOM 11 C ALA A 2 3.226 1.224 -3.750 1.00 0.00 C ATOM 12 O ALA A 2 2.183 1.839 -3.971 1.00 0.00 O ATOM 13 CB ALA A 2 2.746 -1.082 -4.641 1.00 0.00 C ATOM 0 H ALA A 2 1.581 -1.043 -2.431 1.00 0.00 H new ATOM 0 HA ALA A 2 4.297 -0.519 -3.247 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.316 -0.814 -5.531 1.00 0.00 H new ATOM 0 HB2 ALA A 2 2.870 -2.146 -4.438 1.00 0.00 H new ATOM 0 HB3 ALA A 2 1.691 -0.865 -4.807 1.00 0.00 H new ATOM 15 N CYS A 3 4.443 1.763 -3.798 1.00 0.00 N ATOM 16 CA CYS A 3 4.765 3.177 -4.045 1.00 0.00 C ATOM 17 C CYS A 3 5.571 3.343 -5.339 1.00 0.00 C ATOM 18 O CYS A 3 6.419 2.531 -5.700 1.00 0.00 O ATOM 19 CB CYS A 3 5.554 3.703 -2.846 1.00 0.00 C ATOM 20 SG CYS A 3 6.013 5.467 -2.939 1.00 0.00 S ATOM 0 H CYS A 3 5.281 1.198 -3.659 1.00 0.00 H new ATOM 0 HA CYS A 3 3.844 3.747 -4.166 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.964 3.544 -1.944 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.463 3.111 -2.741 1.00 0.00 H new ATOM 22 N LYS A 4 5.298 4.476 -5.981 1.00 0.00 N ATOM 23 CA LYS A 4 5.963 4.881 -7.234 1.00 0.00 C ATOM 24 C LYS A 4 7.256 5.637 -6.930 1.00 0.00 C ATOM 25 O LYS A 4 7.335 6.440 -6.003 1.00 0.00 O ATOM 26 CB LYS A 4 4.952 5.711 -8.023 1.00 0.00 C ATOM 27 CG LYS A 4 5.388 6.015 -9.459 1.00 0.00 C ATOM 28 CD LYS A 4 4.250 6.545 -10.331 1.00 0.00 C ATOM 29 CE LYS A 4 3.639 7.867 -9.864 1.00 0.00 C ATOM 30 NZ LYS A 4 4.622 8.954 -9.919 1.00 0.00 N ATOM 0 H LYS A 4 4.606 5.149 -5.651 1.00 0.00 H new ATOM 0 HA LYS A 4 6.263 4.021 -7.833 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.000 5.180 -8.047 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.780 6.651 -7.499 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.195 6.748 -9.440 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.791 5.108 -9.910 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.621 6.673 -11.348 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.463 5.792 -10.371 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.782 8.116 -10.490 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.268 7.759 -8.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.163 9.851 -9.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 5.395 8.757 -9.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 5.006 9.026 -10.883 1.00 0.00 H new ATOM 35 N CYS A 5 8.273 5.340 -7.747 1.00 0.00 N ATOM 36 CA CYS A 5 9.648 5.788 -7.505 1.00 0.00 C ATOM 37 C CYS A 5 10.135 6.988 -8.332 1.00 0.00 C ATOM 38 O CYS A 5 10.223 6.928 -9.562 1.00 0.00 O ATOM 39 CB CYS A 5 10.598 4.616 -7.739 1.00 0.00 C ATOM 40 SG CYS A 5 10.428 3.314 -6.460 1.00 0.00 S ATOM 0 H CYS A 5 8.165 4.782 -8.594 1.00 0.00 H new ATOM 0 HA CYS A 5 9.646 6.140 -6.473 1.00 0.00 H new ATOM 0 HB2 CYS A 5 10.404 4.185 -8.721 1.00 0.00 H new ATOM 0 HB3 CYS A 5 11.625 4.981 -7.748 1.00 0.00 H new ATOM 42 N ASP A 6 10.675 7.945 -7.581 1.00 0.00 N ATOM 43 CA ASP A 6 11.441 9.075 -8.128 1.00 0.00 C ATOM 44 C ASP A 6 12.836 8.587 -8.523 1.00 0.00 C ATOM 45 O ASP A 6 13.291 8.799 -9.639 1.00 0.00 O ATOM 46 CB ASP A 6 11.587 10.197 -7.098 1.00 0.00 C ATOM 47 CG ASP A 6 10.280 10.724 -6.511 1.00 0.00 C ATOM 48 OD1 ASP A 6 9.294 10.834 -7.256 1.00 0.00 O ATOM 49 OD2 ASP A 6 10.301 10.984 -5.279 1.00 0.00 O ATOM 0 H ASP A 6 10.595 7.963 -6.564 1.00 0.00 H new ATOM 0 HA ASP A 6 10.906 9.465 -8.994 1.00 0.00 H new ATOM 0 HB2 ASP A 6 12.213 9.838 -6.281 1.00 0.00 H new ATOM 0 HB3 ASP A 6 12.117 11.028 -7.564 1.00 0.00 H new ATOM 51 N ASP A 7 13.465 7.864 -7.596 1.00 0.00 N ATOM 52 CA ASP A 7 14.761 7.194 -7.803 1.00 0.00 C ATOM 53 C ASP A 7 14.514 5.868 -8.516 1.00 0.00 C ATOM 54 O ASP A 7 14.488 4.783 -7.934 1.00 0.00 O ATOM 55 CB ASP A 7 15.454 6.988 -6.451 1.00 0.00 C ATOM 56 CG ASP A 7 15.691 8.283 -5.679 1.00 0.00 C ATOM 57 OD1 ASP A 7 14.764 8.681 -4.941 1.00 0.00 O ATOM 58 OD2 ASP A 7 16.759 8.892 -5.898 1.00 0.00 O ATOM 0 H ASP A 7 13.085 7.721 -6.660 1.00 0.00 H new ATOM 0 HA ASP A 7 15.418 7.806 -8.422 1.00 0.00 H new ATOM 0 HB2 ASP A 7 14.849 6.317 -5.841 1.00 0.00 H new ATOM 0 HB3 ASP A 7 16.411 6.493 -6.615 1.00 0.00 H new ATOM 60 N GLU A 8 14.171 6.026 -9.796 1.00 0.00 N ATOM 61 CA GLU A 8 13.813 4.921 -10.708 1.00 0.00 C ATOM 62 C GLU A 8 15.071 4.193 -11.196 1.00 0.00 C ATOM 63 O GLU A 8 15.576 4.396 -12.291 1.00 0.00 O ATOM 64 CB GLU A 8 12.976 5.495 -11.848 1.00 0.00 C ATOM 65 CG GLU A 8 12.037 4.443 -12.462 1.00 0.00 C ATOM 66 CD GLU A 8 10.843 4.148 -11.561 1.00 0.00 C ATOM 67 OE1 GLU A 8 9.839 4.873 -11.692 1.00 0.00 O ATOM 68 OE2 GLU A 8 10.925 3.163 -10.799 1.00 0.00 O ATOM 0 H GLU A 8 14.131 6.942 -10.243 1.00 0.00 H new ATOM 0 HA GLU A 8 13.217 4.169 -10.190 1.00 0.00 H new ATOM 0 HB2 GLU A 8 12.387 6.334 -11.478 1.00 0.00 H new ATOM 0 HB3 GLU A 8 13.637 5.886 -12.621 1.00 0.00 H new ATOM 0 HG2 GLU A 8 11.682 4.795 -13.431 1.00 0.00 H new ATOM 0 HG3 GLU A 8 12.592 3.522 -12.641 1.00 0.00 H new ATOM 70 N GLY A 9 15.620 3.439 -10.239 1.00 0.00 N ATOM 71 CA GLY A 9 16.807 2.588 -10.409 1.00 0.00 C ATOM 72 C GLY A 9 16.651 1.526 -11.488 1.00 0.00 C ATOM 73 O GLY A 9 15.525 1.070 -11.699 1.00 0.00 O ATOM 0 H GLY A 9 15.240 3.401 -9.293 1.00 0.00 H new ATOM 0 HA2 GLY A 9 17.662 3.218 -10.653 1.00 0.00 H new ATOM 0 HA3 GLY A 9 17.031 2.099 -9.461 1.00 0.00 H new ATOM 75 N PRO A 10 17.737 1.008 -12.046 1.00 0.00 N ATOM 76 CA PRO A 10 17.710 0.016 -13.134 1.00 0.00 C ATOM 77 C PRO A 10 16.977 -1.291 -12.869 1.00 0.00 C ATOM 78 O PRO A 10 16.577 -1.976 -13.807 1.00 0.00 O ATOM 79 CB PRO A 10 19.184 -0.291 -13.448 1.00 0.00 C ATOM 80 CG PRO A 10 19.913 0.980 -13.003 1.00 0.00 C ATOM 81 CD PRO A 10 19.133 1.395 -11.755 1.00 0.00 C ATOM 0 HA PRO A 10 17.140 0.459 -13.950 1.00 0.00 H new ATOM 0 HB2 PRO A 10 19.537 -1.168 -12.905 1.00 0.00 H new ATOM 0 HB3 PRO A 10 19.336 -0.491 -14.509 1.00 0.00 H new ATOM 0 HG2 PRO A 10 20.962 0.788 -12.779 1.00 0.00 H new ATOM 0 HG3 PRO A 10 19.887 1.752 -13.772 1.00 0.00 H new ATOM 0 HD2 PRO A 10 19.508 0.889 -10.866 1.00 0.00 H new ATOM 0 HD3 PRO A 10 19.218 2.466 -11.572 1.00 0.00 H new ATOM 82 N ASP A 11 16.642 -1.563 -11.603 1.00 0.00 N ATOM 83 CA ASP A 11 16.118 -2.870 -11.177 1.00 0.00 C ATOM 84 C ASP A 11 14.589 -2.990 -11.277 1.00 0.00 C ATOM 85 O ASP A 11 13.917 -3.481 -10.365 1.00 0.00 O ATOM 86 CB ASP A 11 16.631 -3.168 -9.766 1.00 0.00 C ATOM 87 CG ASP A 11 18.152 -3.289 -9.718 1.00 0.00 C ATOM 88 OD1 ASP A 11 18.804 -2.236 -9.546 1.00 0.00 O ATOM 89 OD2 ASP A 11 18.640 -4.434 -9.855 1.00 0.00 O ATOM 0 H ASP A 11 16.725 -0.886 -10.844 1.00 0.00 H new ATOM 0 HA ASP A 11 16.490 -3.624 -11.871 1.00 0.00 H new ATOM 0 HB2 ASP A 11 16.310 -2.376 -9.090 1.00 0.00 H new ATOM 0 HB3 ASP A 11 16.183 -4.095 -9.407 1.00 0.00 H new ATOM 91 N ILE A 12 14.064 -2.634 -12.447 1.00 0.00 N ATOM 92 CA ILE A 12 12.625 -2.651 -12.726 1.00 0.00 C ATOM 93 C ILE A 12 12.166 -4.092 -12.950 1.00 0.00 C ATOM 94 O ILE A 12 12.426 -4.702 -13.984 1.00 0.00 O ATOM 95 CB ILE A 12 12.226 -1.754 -13.901 1.00 0.00 C ATOM 96 CG1 ILE A 12 12.696 -0.302 -13.727 1.00 0.00 C ATOM 97 CG2 ILE A 12 10.707 -1.713 -14.100 1.00 0.00 C ATOM 98 CD1 ILE A 12 13.969 -0.017 -14.527 1.00 0.00 C ATOM 0 H ILE A 12 14.628 -2.322 -13.237 1.00 0.00 H new ATOM 0 HA ILE A 12 12.118 -2.236 -11.855 1.00 0.00 H new ATOM 0 HB ILE A 12 12.716 -2.199 -14.767 1.00 0.00 H new ATOM 0 HG12 ILE A 12 11.906 0.377 -14.048 1.00 0.00 H new ATOM 0 HG13 ILE A 12 12.878 -0.103 -12.671 1.00 0.00 H new ATOM 0 HG21 ILE A 12 10.468 -1.065 -14.944 1.00 0.00 H new ATOM 0 HG22 ILE A 12 10.339 -2.719 -14.299 1.00 0.00 H new ATOM 0 HG23 ILE A 12 10.232 -1.325 -13.199 1.00 0.00 H new ATOM 0 HD11 ILE A 12 14.268 1.020 -14.377 1.00 0.00 H new ATOM 0 HD12 ILE A 12 14.767 -0.678 -14.188 1.00 0.00 H new ATOM 0 HD13 ILE A 12 13.779 -0.190 -15.586 1.00 0.00 H new ATOM 100 N ARG A 13 11.793 -4.674 -11.817 1.00 0.00 N ATOM 101 CA ARG A 13 11.171 -6.009 -11.742 1.00 0.00 C ATOM 102 C ARG A 13 9.725 -6.024 -12.251 1.00 0.00 C ATOM 103 O ARG A 13 9.234 -7.054 -12.712 1.00 0.00 O ATOM 104 CB ARG A 13 11.186 -6.500 -10.286 1.00 0.00 C ATOM 105 CG ARG A 13 12.542 -6.517 -9.588 1.00 0.00 C ATOM 106 CD ARG A 13 13.582 -7.475 -10.169 1.00 0.00 C ATOM 107 NE ARG A 13 14.245 -6.911 -11.361 1.00 0.00 N ATOM 108 CZ ARG A 13 15.534 -6.572 -11.461 1.00 0.00 C ATOM 109 NH1 ARG A 13 16.398 -6.705 -10.446 1.00 0.00 N ATOM 110 NH2 ARG A 13 15.997 -6.090 -12.624 1.00 0.00 N ATOM 0 H ARG A 13 11.912 -4.233 -10.905 1.00 0.00 H new ATOM 0 HA ARG A 13 11.755 -6.666 -12.386 1.00 0.00 H new ATOM 0 HB2 ARG A 13 10.512 -5.870 -9.706 1.00 0.00 H new ATOM 0 HB3 ARG A 13 10.777 -7.510 -10.262 1.00 0.00 H new ATOM 0 HG2 ARG A 13 12.953 -5.508 -9.611 1.00 0.00 H new ATOM 0 HG3 ARG A 13 12.386 -6.773 -8.540 1.00 0.00 H new ATOM 0 HD2 ARG A 13 14.331 -7.701 -9.410 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.101 -8.417 -10.433 1.00 0.00 H new ATOM 0 HE ARG A 13 13.664 -6.766 -12.187 1.00 0.00 H new ATOM 0 HH11 ARG A 13 16.080 -7.078 -9.551 1.00 0.00 H new ATOM 0 HH12 ARG A 13 17.374 -6.433 -10.568 1.00 0.00 H new ATOM 0 HH21 ARG A 13 15.367 -5.986 -13.420 1.00 0.00 H new ATOM 0 HH22 ARG A 13 16.979 -5.828 -12.713 1.00 0.00 H new ATOM 117 N THR A 14 9.046 -4.900 -12.035 1.00 0.00 N ATOM 118 CA THR A 14 7.606 -4.748 -12.293 1.00 0.00 C ATOM 119 C THR A 14 7.264 -3.573 -13.215 1.00 0.00 C ATOM 120 O THR A 14 7.062 -3.734 -14.408 1.00 0.00 O ATOM 121 CB THR A 14 6.897 -4.613 -10.946 1.00 0.00 C ATOM 122 OG1 THR A 14 7.637 -3.675 -10.164 1.00 0.00 O ATOM 123 CG2 THR A 14 6.732 -5.950 -10.228 1.00 0.00 C ATOM 0 H THR A 14 9.482 -4.053 -11.670 1.00 0.00 H new ATOM 0 HA THR A 14 7.262 -5.633 -12.829 1.00 0.00 H new ATOM 0 HB THR A 14 5.880 -4.255 -11.105 1.00 0.00 H new ATOM 0 HG1 THR A 14 7.026 -3.003 -9.795 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.222 -5.792 -9.278 1.00 0.00 H new ATOM 0 HG22 THR A 14 6.143 -6.626 -10.848 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.713 -6.388 -10.045 1.00 0.00 H new ATOM 126 N ALA A 15 7.183 -2.388 -12.616 1.00 0.00 N ATOM 127 CA ALA A 15 6.758 -1.106 -13.198 1.00 0.00 C ATOM 128 C ALA A 15 7.476 0.033 -12.475 1.00 0.00 C ATOM 129 O ALA A 15 8.413 -0.247 -11.721 1.00 0.00 O ATOM 130 CB ALA A 15 5.246 -1.038 -12.987 1.00 0.00 C ATOM 0 H ALA A 15 7.432 -2.285 -11.632 1.00 0.00 H new ATOM 0 HA ALA A 15 7.001 -1.020 -14.257 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.863 -0.104 -13.399 1.00 0.00 H new ATOM 0 HB2 ALA A 15 4.770 -1.879 -13.491 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.025 -1.082 -11.921 1.00 0.00 H new ATOM 132 N PRO A 16 7.139 1.303 -12.687 1.00 0.00 N ATOM 133 CA PRO A 16 7.486 2.367 -11.736 1.00 0.00 C ATOM 134 C PRO A 16 7.009 2.112 -10.301 1.00 0.00 C ATOM 135 O PRO A 16 7.590 2.639 -9.353 1.00 0.00 O ATOM 136 CB PRO A 16 6.871 3.628 -12.339 1.00 0.00 C ATOM 137 CG PRO A 16 7.092 3.392 -13.830 1.00 0.00 C ATOM 138 CD PRO A 16 6.823 1.891 -13.994 1.00 0.00 C ATOM 0 HA PRO A 16 8.567 2.441 -11.615 1.00 0.00 H new ATOM 0 HB2 PRO A 16 5.814 3.727 -12.092 1.00 0.00 H new ATOM 0 HB3 PRO A 16 7.367 4.534 -11.989 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.413 3.991 -14.437 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.106 3.654 -14.133 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.785 1.704 -14.270 1.00 0.00 H new ATOM 0 HD3 PRO A 16 7.444 1.462 -14.780 1.00 0.00 H new ATOM 139 N LEU A 17 5.893 1.394 -10.173 1.00 0.00 N ATOM 140 CA LEU A 17 5.429 0.841 -8.890 1.00 0.00 C ATOM 141 C LEU A 17 6.284 -0.347 -8.445 1.00 0.00 C ATOM 142 O LEU A 17 6.175 -1.454 -8.954 1.00 0.00 O ATOM 143 CB LEU A 17 3.952 0.462 -8.992 1.00 0.00 C ATOM 144 CG LEU A 17 3.054 1.706 -9.037 1.00 0.00 C ATOM 145 CD1 LEU A 17 1.720 1.373 -9.708 1.00 0.00 C ATOM 146 CD2 LEU A 17 2.842 2.273 -7.634 1.00 0.00 C ATOM 0 H LEU A 17 5.279 1.176 -10.958 1.00 0.00 H new ATOM 0 HA LEU A 17 5.538 1.609 -8.124 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.790 -0.137 -9.888 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.675 -0.158 -8.139 1.00 0.00 H new ATOM 0 HG LEU A 17 3.551 2.473 -9.631 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.093 2.264 -9.733 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.901 1.028 -10.726 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.214 0.589 -9.144 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.203 3.154 -7.690 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.367 1.520 -7.005 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.805 2.550 -7.204 1.00 0.00 H new ATOM 148 N THR A 18 7.337 0.054 -7.745 1.00 0.00 N ATOM 149 CA THR A 18 8.350 -0.844 -7.176 1.00 0.00 C ATOM 150 C THR A 18 8.610 -0.654 -5.683 1.00 0.00 C ATOM 151 O THR A 18 8.832 -1.639 -4.970 1.00 0.00 O ATOM 152 CB THR A 18 9.693 -0.659 -7.887 1.00 0.00 C ATOM 153 OG1 THR A 18 9.994 0.743 -7.954 1.00 0.00 O ATOM 154 CG2 THR A 18 9.736 -1.338 -9.262 1.00 0.00 C ATOM 0 H THR A 18 7.521 1.038 -7.548 1.00 0.00 H new ATOM 0 HA THR A 18 7.934 -1.841 -7.322 1.00 0.00 H new ATOM 0 HB THR A 18 10.468 -1.160 -7.307 1.00 0.00 H new ATOM 0 HG1 THR A 18 10.272 1.061 -7.069 1.00 0.00 H new ATOM 0 HG21 THR A 18 10.712 -1.173 -9.719 1.00 0.00 H new ATOM 0 HG22 THR A 18 9.566 -2.408 -9.145 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.960 -0.916 -9.901 1.00 0.00 H new ATOM 157 N GLY A 19 8.629 0.602 -5.243 1.00 0.00 N ATOM 158 CA GLY A 19 8.898 0.973 -3.848 1.00 0.00 C ATOM 159 C GLY A 19 7.796 0.488 -2.899 1.00 0.00 C ATOM 160 O GLY A 19 6.660 0.224 -3.298 1.00 0.00 O ATOM 0 H GLY A 19 8.456 1.404 -5.850 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.854 0.550 -3.539 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.990 2.057 -3.773 1.00 0.00 H new ATOM 162 N THR A 20 8.200 0.270 -1.648 1.00 0.00 N ATOM 163 CA THR A 20 7.285 -0.054 -0.546 1.00 0.00 C ATOM 164 C THR A 20 7.322 1.098 0.464 1.00 0.00 C ATOM 165 O THR A 20 8.326 1.783 0.655 1.00 0.00 O ATOM 166 CB THR A 20 7.679 -1.338 0.176 1.00 0.00 C ATOM 167 OG1 THR A 20 8.032 -2.348 -0.780 1.00 0.00 O ATOM 168 CG2 THR A 20 6.548 -1.882 1.055 1.00 0.00 C ATOM 0 H THR A 20 9.179 0.313 -1.365 1.00 0.00 H new ATOM 0 HA THR A 20 6.289 -0.197 -0.966 1.00 0.00 H new ATOM 0 HB THR A 20 8.527 -1.093 0.816 1.00 0.00 H new ATOM 0 HG1 THR A 20 8.286 -3.169 -0.310 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.878 -2.797 1.548 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.283 -1.140 1.808 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.677 -2.097 0.436 1.00 0.00 H new ATOM 171 N VAL A 21 6.117 1.376 0.969 1.00 0.00 N ATOM 172 CA VAL A 21 5.864 2.335 2.045 1.00 0.00 C ATOM 173 C VAL A 21 6.390 1.758 3.354 1.00 0.00 C ATOM 174 O VAL A 21 5.833 0.820 3.923 1.00 0.00 O ATOM 175 CB VAL A 21 4.371 2.665 2.109 1.00 0.00 C ATOM 176 CG1 VAL A 21 4.078 3.755 3.146 1.00 0.00 C ATOM 177 CG2 VAL A 21 3.826 3.152 0.770 1.00 0.00 C ATOM 0 H VAL A 21 5.267 0.926 0.630 1.00 0.00 H new ATOM 0 HA VAL A 21 6.388 3.272 1.856 1.00 0.00 H new ATOM 0 HB VAL A 21 3.882 1.732 2.387 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.008 3.963 3.163 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.397 3.415 4.131 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.620 4.663 2.882 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.763 3.373 0.868 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.357 4.054 0.467 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.967 2.377 0.016 1.00 0.00 H new ATOM 179 N ASP A 22 7.544 2.293 3.755 1.00 0.00 N ATOM 180 CA ASP A 22 8.269 1.947 4.986 1.00 0.00 C ATOM 181 C ASP A 22 8.025 3.017 6.054 1.00 0.00 C ATOM 182 O ASP A 22 8.019 4.210 5.773 1.00 0.00 O ATOM 183 CB ASP A 22 9.771 1.850 4.694 1.00 0.00 C ATOM 184 CG ASP A 22 10.135 0.639 3.827 1.00 0.00 C ATOM 185 OD1 ASP A 22 10.111 0.799 2.588 1.00 0.00 O ATOM 186 OD2 ASP A 22 10.458 -0.404 4.420 1.00 0.00 O ATOM 0 H ASP A 22 8.022 3.010 3.210 1.00 0.00 H new ATOM 0 HA ASP A 22 7.908 0.985 5.351 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.098 2.761 4.192 1.00 0.00 H new ATOM 0 HB3 ASP A 22 10.316 1.792 5.636 1.00 0.00 H new ATOM 188 N LEU A 23 7.761 2.526 7.268 1.00 0.00 N ATOM 189 CA LEU A 23 7.409 3.384 8.413 1.00 0.00 C ATOM 190 C LEU A 23 8.621 4.047 9.076 1.00 0.00 C ATOM 191 O LEU A 23 9.573 3.390 9.486 1.00 0.00 O ATOM 192 CB LEU A 23 6.578 2.600 9.432 1.00 0.00 C ATOM 193 CG LEU A 23 5.173 2.325 8.911 1.00 0.00 C ATOM 194 CD1 LEU A 23 4.495 1.254 9.769 1.00 0.00 C ATOM 195 CD2 LEU A 23 4.325 3.600 8.867 1.00 0.00 C ATOM 0 H LEU A 23 7.784 1.530 7.489 1.00 0.00 H new ATOM 0 HA LEU A 23 6.807 4.202 8.016 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.074 1.657 9.659 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.518 3.162 10.364 1.00 0.00 H new ATOM 0 HG LEU A 23 5.260 1.958 7.888 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.491 1.065 9.389 1.00 0.00 H new ATOM 0 HD12 LEU A 23 5.078 0.334 9.730 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.433 1.600 10.801 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.330 3.363 8.490 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.243 4.017 9.871 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.798 4.329 8.209 1.00 0.00 H new ATOM 197 N GLY A 24 8.461 5.355 9.235 1.00 0.00 N ATOM 198 CA GLY A 24 9.472 6.287 9.759 1.00 0.00 C ATOM 199 C GLY A 24 10.627 6.453 8.767 1.00 0.00 C ATOM 200 O GLY A 24 10.567 7.270 7.843 1.00 0.00 O ATOM 0 H GLY A 24 7.587 5.823 8.994 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.013 7.256 9.954 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.855 5.918 10.711 1.00 0.00 H new ATOM 202 N SER A 25 11.483 5.438 8.824 1.00 0.00 N ATOM 203 CA SER A 25 12.738 5.353 8.061 1.00 0.00 C ATOM 204 C SER A 25 12.752 4.100 7.190 1.00 0.00 C ATOM 205 O SER A 25 11.747 3.394 7.059 1.00 0.00 O ATOM 206 CB SER A 25 13.892 5.392 9.058 1.00 0.00 C ATOM 207 OG SER A 25 15.145 5.556 8.386 1.00 0.00 O ATOM 0 H SER A 25 11.324 4.624 9.418 1.00 0.00 H new ATOM 0 HA SER A 25 12.838 6.194 7.375 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.742 6.211 9.761 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.905 4.471 9.640 1.00 0.00 H new ATOM 0 HG SER A 25 15.869 5.580 9.046 1.00 0.00 H new ATOM 210 N CYS A 26 13.927 3.782 6.655 1.00 0.00 N ATOM 211 CA CYS A 26 14.190 2.651 5.767 1.00 0.00 C ATOM 212 C CYS A 26 15.143 1.632 6.395 1.00 0.00 C ATOM 213 O CYS A 26 16.056 1.972 7.153 1.00 0.00 O ATOM 214 CB CYS A 26 14.784 3.165 4.455 1.00 0.00 C ATOM 215 SG CYS A 26 13.573 4.194 3.546 1.00 0.00 S ATOM 0 H CYS A 26 14.765 4.334 6.838 1.00 0.00 H new ATOM 0 HA CYS A 26 13.242 2.145 5.585 1.00 0.00 H new ATOM 0 HB2 CYS A 26 15.681 3.749 4.662 1.00 0.00 H new ATOM 0 HB3 CYS A 26 15.089 2.322 3.835 1.00 0.00 H new ATOM 217 N ASN A 27 14.994 0.405 5.914 1.00 0.00 N ATOM 218 CA ASN A 27 15.678 -0.775 6.448 1.00 0.00 C ATOM 219 C ASN A 27 16.955 -1.080 5.663 1.00 0.00 C ATOM 220 O ASN A 27 17.208 -0.540 4.589 1.00 0.00 O ATOM 221 CB ASN A 27 14.646 -1.912 6.383 1.00 0.00 C ATOM 222 CG ASN A 27 15.071 -3.214 7.055 1.00 0.00 C ATOM 223 OD1 ASN A 27 15.936 -3.276 7.930 1.00 0.00 O ATOM 224 ND2 ASN A 27 14.451 -4.315 6.642 1.00 0.00 N ATOM 0 H ASN A 27 14.383 0.193 5.125 1.00 0.00 H new ATOM 0 HA ASN A 27 16.016 -0.626 7.473 1.00 0.00 H new ATOM 0 HB2 ASN A 27 13.721 -1.568 6.845 1.00 0.00 H new ATOM 0 HB3 ASN A 27 14.422 -2.118 5.336 1.00 0.00 H new ATOM 0 HD21 ASN A 27 14.690 -5.219 7.050 1.00 0.00 H new ATOM 0 HD22 ASN A 27 13.736 -4.256 5.917 1.00 0.00 H new ATOM 228 N ALA A 28 17.788 -1.950 6.221 1.00 0.00 N ATOM 229 CA ALA A 28 19.025 -2.446 5.594 1.00 0.00 C ATOM 230 C ALA A 28 18.737 -3.107 4.247 1.00 0.00 C ATOM 231 O ALA A 28 17.873 -3.982 4.145 1.00 0.00 O ATOM 232 CB ALA A 28 19.716 -3.429 6.541 1.00 0.00 C ATOM 0 H ALA A 28 17.625 -2.346 7.147 1.00 0.00 H new ATOM 0 HA ALA A 28 19.686 -1.600 5.407 1.00 0.00 H new ATOM 0 HB1 ALA A 28 20.632 -3.797 6.078 1.00 0.00 H new ATOM 0 HB2 ALA A 28 19.959 -2.924 7.476 1.00 0.00 H new ATOM 0 HB3 ALA A 28 19.050 -4.267 6.744 1.00 0.00 H new ATOM 234 N GLY A 29 19.350 -2.545 3.215 1.00 0.00 N ATOM 235 CA GLY A 29 19.150 -2.935 1.811 1.00 0.00 C ATOM 236 C GLY A 29 17.960 -2.267 1.119 1.00 0.00 C ATOM 237 O GLY A 29 17.669 -2.550 -0.045 1.00 0.00 O ATOM 0 H GLY A 29 20.020 -1.784 3.325 1.00 0.00 H new ATOM 0 HA2 GLY A 29 20.055 -2.700 1.252 1.00 0.00 H new ATOM 0 HA3 GLY A 29 19.018 -4.016 1.765 1.00 0.00 H new ATOM 239 N TRP A 30 17.320 -1.337 1.823 1.00 0.00 N ATOM 240 CA TRP A 30 16.178 -0.551 1.333 1.00 0.00 C ATOM 241 C TRP A 30 16.579 0.913 1.177 1.00 0.00 C ATOM 242 O TRP A 30 16.708 1.676 2.134 1.00 0.00 O ATOM 243 CB TRP A 30 15.003 -0.686 2.305 1.00 0.00 C ATOM 244 CG TRP A 30 14.382 -2.081 2.340 1.00 0.00 C ATOM 245 CD1 TRP A 30 14.885 -3.162 2.944 1.00 0.00 C ATOM 246 CD2 TRP A 30 13.127 -2.435 1.859 1.00 0.00 C ATOM 247 NE1 TRP A 30 14.022 -4.168 2.871 1.00 0.00 N ATOM 248 CE2 TRP A 30 12.923 -3.760 2.227 1.00 0.00 C ATOM 249 CE3 TRP A 30 12.177 -1.755 1.099 1.00 0.00 C ATOM 250 CZ2 TRP A 30 11.760 -4.435 1.865 1.00 0.00 C ATOM 251 CZ3 TRP A 30 11.023 -2.430 0.727 1.00 0.00 C ATOM 252 CH2 TRP A 30 10.820 -3.755 1.105 1.00 0.00 C ATOM 0 H TRP A 30 17.585 -1.098 2.779 1.00 0.00 H new ATOM 0 HA TRP A 30 15.872 -0.930 0.358 1.00 0.00 H new ATOM 0 HB2 TRP A 30 15.342 -0.426 3.307 1.00 0.00 H new ATOM 0 HB3 TRP A 30 14.234 0.036 2.031 1.00 0.00 H new ATOM 0 HD1 TRP A 30 15.852 -3.210 3.422 1.00 0.00 H new ATOM 0 HE1 TRP A 30 14.173 -5.104 3.247 1.00 0.00 H new ATOM 0 HE3 TRP A 30 12.335 -0.727 0.807 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 11.595 -5.459 2.167 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 10.274 -1.922 0.138 1.00 0.00 H new ATOM 0 HH2 TRP A 30 9.916 -4.261 0.801 1.00 0.00 H new ATOM 255 N GLU A 31 16.794 1.275 -0.089 1.00 0.00 N ATOM 256 CA GLU A 31 17.258 2.611 -0.495 1.00 0.00 C ATOM 257 C GLU A 31 16.095 3.468 -0.985 1.00 0.00 C ATOM 258 O GLU A 31 15.122 2.986 -1.565 1.00 0.00 O ATOM 259 CB GLU A 31 18.345 2.467 -1.570 1.00 0.00 C ATOM 260 CG GLU A 31 19.058 3.784 -1.845 1.00 0.00 C ATOM 261 CD GLU A 31 20.235 3.640 -2.819 1.00 0.00 C ATOM 262 OE1 GLU A 31 19.953 3.488 -4.022 1.00 0.00 O ATOM 263 OE2 GLU A 31 21.382 3.653 -2.313 1.00 0.00 O ATOM 0 H GLU A 31 16.650 0.642 -0.876 1.00 0.00 H new ATOM 0 HA GLU A 31 17.686 3.121 0.368 1.00 0.00 H new ATOM 0 HB2 GLU A 31 19.073 1.721 -1.251 1.00 0.00 H new ATOM 0 HB3 GLU A 31 17.895 2.099 -2.492 1.00 0.00 H new ATOM 0 HG2 GLU A 31 18.343 4.499 -2.252 1.00 0.00 H new ATOM 0 HG3 GLU A 31 19.421 4.197 -0.904 1.00 0.00 H new ATOM 265 N LYS A 32 16.205 4.756 -0.684 1.00 0.00 N ATOM 266 CA LYS A 32 15.180 5.771 -0.952 1.00 0.00 C ATOM 267 C LYS A 32 14.787 5.941 -2.423 1.00 0.00 C ATOM 268 O LYS A 32 15.590 6.303 -3.285 1.00 0.00 O ATOM 269 CB LYS A 32 15.587 7.109 -0.319 1.00 0.00 C ATOM 270 CG LYS A 32 15.629 6.957 1.210 1.00 0.00 C ATOM 271 CD LYS A 32 15.966 8.274 1.923 1.00 0.00 C ATOM 272 CE LYS A 32 16.058 8.062 3.432 1.00 0.00 C ATOM 273 NZ LYS A 32 14.768 7.609 3.981 1.00 0.00 N ATOM 0 H LYS A 32 17.035 5.141 -0.232 1.00 0.00 H new ATOM 0 HA LYS A 32 14.270 5.397 -0.482 1.00 0.00 H new ATOM 0 HB2 LYS A 32 16.563 7.419 -0.692 1.00 0.00 H new ATOM 0 HB3 LYS A 32 14.877 7.887 -0.599 1.00 0.00 H new ATOM 0 HG2 LYS A 32 14.664 6.594 1.562 1.00 0.00 H new ATOM 0 HG3 LYS A 32 16.370 6.203 1.477 1.00 0.00 H new ATOM 0 HD2 LYS A 32 16.912 8.665 1.547 1.00 0.00 H new ATOM 0 HD3 LYS A 32 15.202 9.019 1.701 1.00 0.00 H new ATOM 0 HE2 LYS A 32 16.830 7.325 3.653 1.00 0.00 H new ATOM 0 HE3 LYS A 32 16.357 8.992 3.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.768 7.730 5.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.998 8.172 3.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 14.626 6.605 3.751 1.00 0.00 H new ATOM 278 N CYS A 33 13.510 5.634 -2.633 1.00 0.00 N ATOM 279 CA CYS A 33 12.797 5.760 -3.906 1.00 0.00 C ATOM 280 C CYS A 33 12.069 7.105 -4.000 1.00 0.00 C ATOM 281 O CYS A 33 12.041 7.724 -5.065 1.00 0.00 O ATOM 282 CB CYS A 33 11.765 4.634 -4.032 1.00 0.00 C ATOM 283 SG CYS A 33 12.181 3.528 -5.428 1.00 0.00 S ATOM 0 H CYS A 33 12.914 5.274 -1.887 1.00 0.00 H new ATOM 0 HA CYS A 33 13.530 5.697 -4.710 1.00 0.00 H new ATOM 0 HB2 CYS A 33 11.730 4.061 -3.106 1.00 0.00 H new ATOM 0 HB3 CYS A 33 10.772 5.059 -4.182 1.00 0.00 H new ATOM 285 N ALA A 34 11.271 7.362 -2.962 1.00 0.00 N ATOM 286 CA ALA A 34 10.661 8.665 -2.665 1.00 0.00 C ATOM 287 C ALA A 34 10.920 8.915 -1.182 1.00 0.00 C ATOM 288 O ALA A 34 10.369 8.264 -0.300 1.00 0.00 O ATOM 289 CB ALA A 34 9.162 8.658 -2.984 1.00 0.00 C ATOM 0 H ALA A 34 11.021 6.646 -2.280 1.00 0.00 H new ATOM 0 HA ALA A 34 11.090 9.458 -3.277 1.00 0.00 H new ATOM 0 HB1 ALA A 34 8.737 9.635 -2.755 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.016 8.438 -4.042 1.00 0.00 H new ATOM 0 HB3 ALA A 34 8.666 7.896 -2.383 1.00 0.00 H new ATOM 291 N SER A 35 11.974 9.711 -0.969 1.00 0.00 N ATOM 292 CA SER A 35 12.574 10.004 0.337 1.00 0.00 C ATOM 293 C SER A 35 11.565 10.308 1.453 1.00 0.00 C ATOM 294 O SER A 35 11.741 9.880 2.591 1.00 0.00 O ATOM 295 CB SER A 35 13.537 11.192 0.192 1.00 0.00 C ATOM 296 OG SER A 35 12.854 12.243 -0.483 1.00 0.00 O ATOM 0 H SER A 35 12.452 10.188 -1.734 1.00 0.00 H new ATOM 0 HA SER A 35 13.092 9.094 0.641 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.876 11.528 1.172 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.424 10.895 -0.367 1.00 0.00 H new ATOM 0 HG SER A 35 13.454 13.012 -0.583 1.00 0.00 H new ATOM 299 N TYR A 36 10.562 11.105 1.094 1.00 0.00 N ATOM 300 CA TYR A 36 9.365 11.370 1.899 1.00 0.00 C ATOM 301 C TYR A 36 8.122 11.089 1.049 1.00 0.00 C ATOM 302 O TYR A 36 8.128 11.319 -0.159 1.00 0.00 O ATOM 303 CB TYR A 36 9.403 12.827 2.371 1.00 0.00 C ATOM 304 CG TYR A 36 8.195 13.232 3.237 1.00 0.00 C ATOM 305 CD1 TYR A 36 7.893 12.530 4.390 1.00 0.00 C ATOM 306 CD2 TYR A 36 7.440 14.320 2.802 1.00 0.00 C ATOM 307 CE1 TYR A 36 6.786 12.907 5.136 1.00 0.00 C ATOM 308 CE2 TYR A 36 6.333 14.707 3.548 1.00 0.00 C ATOM 309 CZ TYR A 36 6.031 13.996 4.711 1.00 0.00 C ATOM 310 OH TYR A 36 4.994 14.402 5.488 1.00 0.00 O ATOM 0 H TYR A 36 10.557 11.603 0.204 1.00 0.00 H new ATOM 0 HA TYR A 36 9.332 10.723 2.776 1.00 0.00 H new ATOM 0 HB2 TYR A 36 10.318 12.991 2.941 1.00 0.00 H new ATOM 0 HB3 TYR A 36 9.449 13.480 1.500 1.00 0.00 H new ATOM 0 HD1 TYR A 36 8.510 11.701 4.705 1.00 0.00 H new ATOM 0 HD2 TYR A 36 7.710 14.852 1.902 1.00 0.00 H new ATOM 0 HE1 TYR A 36 6.515 12.365 6.030 1.00 0.00 H new ATOM 0 HE2 TYR A 36 5.720 15.539 3.235 1.00 0.00 H new ATOM 0 HH TYR A 36 4.555 15.173 5.071 1.00 0.00 H new ATOM 313 N TYR A 37 7.132 10.467 1.688 1.00 0.00 N ATOM 314 CA TYR A 37 5.848 10.174 1.048 1.00 0.00 C ATOM 315 C TYR A 37 4.689 10.830 1.807 1.00 0.00 C ATOM 316 O TYR A 37 4.165 11.860 1.382 1.00 0.00 O ATOM 317 CB TYR A 37 5.699 8.654 0.925 1.00 0.00 C ATOM 318 CG TYR A 37 4.527 8.193 0.045 1.00 0.00 C ATOM 319 CD1 TYR A 37 4.331 8.772 -1.212 1.00 0.00 C ATOM 320 CD2 TYR A 37 3.832 7.065 0.451 1.00 0.00 C ATOM 321 CE1 TYR A 37 3.430 8.183 -2.092 1.00 0.00 C ATOM 322 CE2 TYR A 37 2.921 6.476 -0.419 1.00 0.00 C ATOM 323 CZ TYR A 37 2.745 7.045 -1.685 1.00 0.00 C ATOM 324 OH TYR A 37 1.934 6.417 -2.575 1.00 0.00 O ATOM 0 H TYR A 37 7.195 10.154 2.657 1.00 0.00 H new ATOM 0 HA TYR A 37 5.820 10.602 0.046 1.00 0.00 H new ATOM 0 HB2 TYR A 37 6.624 8.244 0.519 1.00 0.00 H new ATOM 0 HB3 TYR A 37 5.574 8.233 1.923 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.871 9.663 -1.495 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.996 6.647 1.433 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.266 8.602 -3.074 1.00 0.00 H new ATOM 0 HE2 TYR A 37 2.362 5.600 -0.124 1.00 0.00 H new ATOM 0 HH TYR A 37 1.523 5.636 -2.149 1.00 0.00 H new ATOM 327 N THR A 38 4.326 10.238 2.940 1.00 0.00 N ATOM 328 CA THR A 38 3.258 10.714 3.838 1.00 0.00 C ATOM 329 C THR A 38 3.828 10.886 5.252 1.00 0.00 C ATOM 330 O THR A 38 4.850 10.281 5.574 1.00 0.00 O ATOM 331 CB THR A 38 2.094 9.726 3.883 1.00 0.00 C ATOM 332 OG1 THR A 38 2.590 8.436 4.265 1.00 0.00 O ATOM 333 CG2 THR A 38 1.312 9.681 2.568 1.00 0.00 C ATOM 0 H THR A 38 4.776 9.387 3.277 1.00 0.00 H new ATOM 0 HA THR A 38 2.887 11.666 3.458 1.00 0.00 H new ATOM 0 HB THR A 38 1.377 10.065 4.630 1.00 0.00 H new ATOM 0 HG1 THR A 38 1.848 7.797 4.298 1.00 0.00 H new ATOM 0 HG21 THR A 38 0.496 8.963 2.654 1.00 0.00 H new ATOM 0 HG22 THR A 38 0.905 10.669 2.353 1.00 0.00 H new ATOM 0 HG23 THR A 38 1.977 9.379 1.759 1.00 0.00 H new ATOM 336 N ILE A 39 3.168 11.716 6.045 1.00 0.00 N ATOM 337 CA ILE A 39 3.528 12.037 7.440 1.00 0.00 C ATOM 338 C ILE A 39 4.659 11.259 8.111 1.00 0.00 C ATOM 339 O ILE A 39 5.775 11.786 8.191 1.00 0.00 O ATOM 340 CB ILE A 39 2.321 12.201 8.354 1.00 0.00 C ATOM 341 CG1 ILE A 39 1.329 11.035 8.289 1.00 0.00 C ATOM 342 CG2 ILE A 39 1.664 13.559 8.081 1.00 0.00 C ATOM 343 CD1 ILE A 39 0.472 10.909 9.543 1.00 0.00 C ATOM 0 H ILE A 39 2.332 12.210 5.733 1.00 0.00 H new ATOM 0 HA ILE A 39 3.994 13.011 7.292 1.00 0.00 H new ATOM 0 HB ILE A 39 2.677 12.179 9.384 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.679 11.166 7.424 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.879 10.106 8.137 1.00 0.00 H new ATOM 0 HG21 ILE A 39 0.799 13.682 8.733 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.382 14.356 8.276 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.344 13.606 7.040 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -0.209 10.065 9.435 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.115 10.748 10.408 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -0.103 11.824 9.684 1.00 0.00 H new ATOM 345 N ILE A 40 4.415 10.014 8.509 1.00 0.00 N ATOM 346 CA ILE A 40 5.437 9.146 9.118 1.00 0.00 C ATOM 347 C ILE A 40 5.800 7.905 8.320 1.00 0.00 C ATOM 348 O ILE A 40 6.094 6.832 8.853 1.00 0.00 O ATOM 349 CB ILE A 40 5.130 8.842 10.584 1.00 0.00 C ATOM 350 CG1 ILE A 40 3.670 8.480 10.902 1.00 0.00 C ATOM 351 CG2 ILE A 40 5.617 9.988 11.476 1.00 0.00 C ATOM 352 CD1 ILE A 40 3.242 7.101 10.409 1.00 0.00 C ATOM 0 H ILE A 40 3.501 9.570 8.421 1.00 0.00 H new ATOM 0 HA ILE A 40 6.351 9.740 9.089 1.00 0.00 H new ATOM 0 HB ILE A 40 5.683 7.928 10.802 1.00 0.00 H new ATOM 0 HG12 ILE A 40 3.523 8.529 11.981 1.00 0.00 H new ATOM 0 HG13 ILE A 40 3.017 9.231 10.457 1.00 0.00 H new ATOM 0 HG21 ILE A 40 5.392 9.759 12.518 1.00 0.00 H new ATOM 0 HG22 ILE A 40 6.693 10.111 11.355 1.00 0.00 H new ATOM 0 HG23 ILE A 40 5.112 10.911 11.190 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.199 6.927 10.675 1.00 0.00 H new ATOM 0 HD12 ILE A 40 3.353 7.051 9.326 1.00 0.00 H new ATOM 0 HD13 ILE A 40 3.867 6.338 10.873 1.00 0.00 H new ATOM 354 N ALA A 41 5.836 8.075 7.002 1.00 0.00 N ATOM 355 CA ALA A 41 6.129 7.025 6.015 1.00 0.00 C ATOM 356 C ALA A 41 6.873 7.550 4.783 1.00 0.00 C ATOM 357 O ALA A 41 6.510 8.533 4.149 1.00 0.00 O ATOM 358 CB ALA A 41 4.826 6.340 5.592 1.00 0.00 C ATOM 0 H ALA A 41 5.656 8.981 6.569 1.00 0.00 H new ATOM 0 HA ALA A 41 6.793 6.308 6.497 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.045 5.562 4.860 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.350 5.894 6.465 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.155 7.076 5.149 1.00 0.00 H new ATOM 360 N ASP A 42 7.910 6.790 4.443 1.00 0.00 N ATOM 361 CA ASP A 42 8.796 7.025 3.291 1.00 0.00 C ATOM 362 C ASP A 42 8.809 5.823 2.341 1.00 0.00 C ATOM 363 O ASP A 42 8.524 4.697 2.750 1.00 0.00 O ATOM 364 CB ASP A 42 10.211 7.381 3.762 1.00 0.00 C ATOM 365 CG ASP A 42 10.952 6.378 4.638 1.00 0.00 C ATOM 366 OD1 ASP A 42 10.549 5.195 4.676 1.00 0.00 O ATOM 367 OD2 ASP A 42 12.016 6.781 5.158 1.00 0.00 O ATOM 0 H ASP A 42 8.172 5.962 4.977 1.00 0.00 H new ATOM 0 HA ASP A 42 8.403 7.874 2.731 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.820 7.564 2.877 1.00 0.00 H new ATOM 0 HB3 ASP A 42 10.153 8.322 4.309 1.00 0.00 H new ATOM 369 N CYS A 43 9.145 6.065 1.085 1.00 0.00 N ATOM 370 CA CYS A 43 9.208 5.004 0.066 1.00 0.00 C ATOM 371 C CYS A 43 10.643 4.535 -0.189 1.00 0.00 C ATOM 372 O CYS A 43 11.501 5.255 -0.688 1.00 0.00 O ATOM 373 CB CYS A 43 8.574 5.400 -1.264 1.00 0.00 C ATOM 374 SG CYS A 43 6.800 5.797 -1.081 1.00 0.00 S ATOM 0 H CYS A 43 9.382 6.993 0.734 1.00 0.00 H new ATOM 0 HA CYS A 43 8.626 4.185 0.487 1.00 0.00 H new ATOM 0 HB2 CYS A 43 9.099 6.263 -1.674 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.692 4.586 -1.979 1.00 0.00 H new ATOM 376 N CYS A 44 10.819 3.253 0.152 1.00 0.00 N ATOM 377 CA CYS A 44 12.075 2.523 -0.037 1.00 0.00 C ATOM 378 C CYS A 44 11.939 1.259 -0.888 1.00 0.00 C ATOM 379 O CYS A 44 10.903 0.603 -0.969 1.00 0.00 O ATOM 380 CB CYS A 44 12.759 2.247 1.305 1.00 0.00 C ATOM 381 SG CYS A 44 13.918 3.612 1.623 1.00 0.00 S ATOM 0 H CYS A 44 10.082 2.687 0.573 1.00 0.00 H new ATOM 0 HA CYS A 44 12.721 3.181 -0.618 1.00 0.00 H new ATOM 0 HB2 CYS A 44 12.021 2.178 2.104 1.00 0.00 H new ATOM 0 HB3 CYS A 44 13.288 1.294 1.276 1.00 0.00 H new ATOM 383 N ARG A 45 12.994 1.123 -1.683 1.00 0.00 N ATOM 384 CA ARG A 45 13.217 0.072 -2.680 1.00 0.00 C ATOM 385 C ARG A 45 14.291 -0.905 -2.171 1.00 0.00 C ATOM 386 O ARG A 45 15.406 -0.510 -1.842 1.00 0.00 O ATOM 387 CB ARG A 45 13.580 0.805 -3.972 1.00 0.00 C ATOM 388 CG ARG A 45 14.640 0.189 -4.881 1.00 0.00 C ATOM 389 CD ARG A 45 14.416 0.600 -6.339 1.00 0.00 C ATOM 390 NE ARG A 45 13.395 -0.272 -6.932 1.00 0.00 N ATOM 391 CZ ARG A 45 13.606 -1.517 -7.381 1.00 0.00 C ATOM 392 NH1 ARG A 45 14.769 -2.151 -7.239 1.00 0.00 N ATOM 393 NH2 ARG A 45 12.654 -2.138 -8.081 1.00 0.00 N ATOM 0 H ARG A 45 13.769 1.785 -1.649 1.00 0.00 H new ATOM 0 HA ARG A 45 12.344 -0.554 -2.865 1.00 0.00 H new ATOM 0 HB2 ARG A 45 12.667 0.920 -4.556 1.00 0.00 H new ATOM 0 HB3 ARG A 45 13.915 1.807 -3.703 1.00 0.00 H new ATOM 0 HG2 ARG A 45 15.631 0.507 -4.558 1.00 0.00 H new ATOM 0 HG3 ARG A 45 14.610 -0.897 -4.797 1.00 0.00 H new ATOM 0 HD2 ARG A 45 14.098 1.641 -6.392 1.00 0.00 H new ATOM 0 HD3 ARG A 45 15.348 0.523 -6.899 1.00 0.00 H new ATOM 0 HE ARG A 45 12.448 0.100 -7.009 1.00 0.00 H new ATOM 0 HH11 ARG A 45 15.548 -1.688 -6.771 1.00 0.00 H new ATOM 0 HH12 ARG A 45 14.880 -3.099 -7.598 1.00 0.00 H new ATOM 0 HH21 ARG A 45 11.771 -1.665 -8.272 1.00 0.00 H new ATOM 0 HH22 ARG A 45 12.810 -3.086 -8.425 1.00 0.00 H new ATOM 400 N LYS A 46 13.838 -2.149 -2.034 1.00 0.00 N ATOM 401 CA LYS A 46 14.754 -3.266 -1.738 1.00 0.00 C ATOM 402 C LYS A 46 15.534 -3.590 -3.016 1.00 0.00 C ATOM 403 O LYS A 46 15.013 -4.176 -3.964 1.00 0.00 O ATOM 404 CB LYS A 46 13.989 -4.485 -1.222 1.00 0.00 C ATOM 405 CG LYS A 46 14.982 -5.493 -0.625 1.00 0.00 C ATOM 406 CD LYS A 46 14.277 -6.742 -0.089 1.00 0.00 C ATOM 407 CE LYS A 46 15.300 -7.760 0.419 1.00 0.00 C ATOM 408 NZ LYS A 46 16.010 -7.254 1.597 1.00 0.00 N ATOM 0 H LYS A 46 12.857 -2.415 -2.120 1.00 0.00 H new ATOM 0 HA LYS A 46 15.448 -2.981 -0.947 1.00 0.00 H new ATOM 0 HB2 LYS A 46 13.264 -4.181 -0.467 1.00 0.00 H new ATOM 0 HB3 LYS A 46 13.428 -4.947 -2.034 1.00 0.00 H new ATOM 0 HG2 LYS A 46 15.706 -5.784 -1.386 1.00 0.00 H new ATOM 0 HG3 LYS A 46 15.541 -5.018 0.181 1.00 0.00 H new ATOM 0 HD2 LYS A 46 13.599 -6.465 0.718 1.00 0.00 H new ATOM 0 HD3 LYS A 46 13.670 -7.190 -0.876 1.00 0.00 H new ATOM 0 HE2 LYS A 46 14.795 -8.693 0.668 1.00 0.00 H new ATOM 0 HE3 LYS A 46 16.016 -7.986 -0.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 16.557 -8.025 2.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 16.655 -6.489 1.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 15.322 -6.888 2.286 1.00 0.00 H new ATOM 413 N LYS A 47 16.730 -3.012 -3.054 1.00 0.00 N ATOM 414 CA LYS A 47 17.648 -3.177 -4.190 1.00 0.00 C ATOM 415 C LYS A 47 18.890 -3.952 -3.739 1.00 0.00 C ATOM 416 O LYS A 47 19.383 -3.808 -2.625 1.00 0.00 O ATOM 417 CB LYS A 47 17.983 -1.819 -4.827 1.00 0.00 C ATOM 418 CG LYS A 47 18.912 -0.899 -4.044 1.00 0.00 C ATOM 419 CD LYS A 47 20.376 -1.187 -4.398 1.00 0.00 C ATOM 420 CE LYS A 47 21.346 -0.649 -3.348 1.00 0.00 C ATOM 421 NZ LYS A 47 21.437 0.813 -3.435 1.00 0.00 N ATOM 0 H LYS A 47 17.094 -2.419 -2.308 1.00 0.00 H new ATOM 0 HA LYS A 47 17.164 -3.763 -4.971 1.00 0.00 H new ATOM 0 HB2 LYS A 47 18.432 -2.004 -5.803 1.00 0.00 H new ATOM 0 HB3 LYS A 47 17.048 -1.287 -5.002 1.00 0.00 H new ATOM 0 HG2 LYS A 47 18.676 0.141 -4.267 1.00 0.00 H new ATOM 0 HG3 LYS A 47 18.756 -1.039 -2.974 1.00 0.00 H new ATOM 0 HD2 LYS A 47 20.517 -2.263 -4.501 1.00 0.00 H new ATOM 0 HD3 LYS A 47 20.608 -0.741 -5.365 1.00 0.00 H new ATOM 0 HE2 LYS A 47 21.012 -0.940 -2.352 1.00 0.00 H new ATOM 0 HE3 LYS A 47 22.332 -1.090 -3.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 21.458 1.217 -2.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 22.306 1.077 -3.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 20.611 1.182 -3.948 1.00 0.00 H new ATOM 426 N LYS A 48 19.262 -4.903 -4.595 1.00 0.00 N ATOM 427 CA LYS A 48 20.506 -5.666 -4.453 1.00 0.00 C ATOM 428 C LYS A 48 21.696 -4.982 -5.141 1.00 0.00 C ATOM 429 O LYS A 48 22.803 -5.039 -4.555 1.00 0.00 O ATOM 430 CB LYS A 48 20.299 -7.083 -4.996 1.00 0.00 C ATOM 431 CG LYS A 48 19.729 -8.075 -3.978 1.00 0.00 C ATOM 432 CD LYS A 48 18.413 -7.719 -3.302 1.00 0.00 C ATOM 433 CE LYS A 48 17.218 -7.619 -4.259 1.00 0.00 C ATOM 434 NZ LYS A 48 16.079 -7.063 -3.511 1.00 0.00 N ATOM 435 OXT LYS A 48 21.478 -4.395 -6.217 1.00 0.00 O ATOM 0 H LYS A 48 18.709 -5.168 -5.410 1.00 0.00 H new ATOM 0 HA LYS A 48 20.752 -5.714 -3.392 1.00 0.00 H new ATOM 0 HB2 LYS A 48 19.628 -7.036 -5.854 1.00 0.00 H new ATOM 0 HB3 LYS A 48 21.254 -7.463 -5.359 1.00 0.00 H new ATOM 0 HG2 LYS A 48 19.599 -9.033 -4.481 1.00 0.00 H new ATOM 0 HG3 LYS A 48 20.477 -8.222 -3.199 1.00 0.00 H new ATOM 0 HD2 LYS A 48 18.193 -8.470 -2.543 1.00 0.00 H new ATOM 0 HD3 LYS A 48 18.530 -6.767 -2.785 1.00 0.00 H new ATOM 0 HE2 LYS A 48 17.463 -6.982 -5.109 1.00 0.00 H new ATOM 0 HE3 LYS A 48 16.968 -8.601 -4.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 15.196 -7.496 -3.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 16.197 -7.266 -2.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 16.038 -6.034 -3.655 1.00 0.00 H new TER 440 LYS A 48 CONECT 20 374 CONECT 40 283 CONECT 215 381 CONECT 283 40 CONECT 374 20 CONECT 381 215 END