USER MOD reduce.3.24.130724 H: found=0, std=0, add=636, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 637 hydrogens (32 hets) HEADER ELECTRON TRANSPORT 03-AUG-00 1FI3 TITLE SOLUTION STRUCTURE OF THE M61H MUTANT OF PSEUDOMONAS TITLE 2 STUTZERI SUBSTRAIN ZOBELL FERROCYTOCHROME C-551 COMPND MOL_ID: 1; COMPND 2 MOLECULE: CYTOCHROME C-551; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: C551, CYTOCHROME C8; COMPND 5 ENGINEERED: YES; COMPND 6 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS STUTZERI ZOBELL; SOURCE 3 ORGANISM_TAXID: 96564; SOURCE 4 STRAIN: ZOBELL; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_PLASMID: PCATNIRMM61H KEYWDS C-551 FAMILY, ELECTRON TRANSPORT EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR G.T.MILLER,J.K.HARDMAN,R.TIMKOVICH REVDAT 3 24-FEB-09 1FI3 1 VERSN REVDAT 2 06-JUN-01 1FI3 1 JRNL REVDAT 1 14-MAR-01 1FI3 0 JRNL AUTH G.T.MILLER,J.K.HARDMAN,R.TIMKOVICH JRNL TITL SOLUTION CONFORMATION OF THE MET 61 TO HIS 61 JRNL TITL 2 MUTANT OF PSEUDOMONAS STUTZERI ZOBELL JRNL TITL 3 FERROCYTOCHROME C-551. JRNL REF BIOPHYS.J. V. 80 2928 2001 JRNL REFN ISSN 0006-3495 JRNL PMID 11371465 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNSSOLVE 0.9A REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: 1039 NOE DISTANCE CONSTRAINTS 35 H- REMARK 3 BOND CONSTRAINTS 72 TORSION ANGLE MAIN CHAIN CONSTRAINTS REMARK 4 REMARK 4 1FI3 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 11-AUG-00. REMARK 100 THE RCSB ID CODE IS RCSB011609. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 333 REMARK 210 PH : 9.2 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : 5 MM C-551; 50 MM PHOSPHATE REMARK 210 BUFFER, SODIUM DITHIONITE REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, HOHAHA, DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : AM REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : FELIX 95.0, CNSSOLVE 0.9A REMARK 210 METHOD USED : SIMULATED ANNEALING 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 : 1 REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR TECHNIQUES. REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 LYS A 8 -71.04 -79.71 REMARK 500 PRO A 11 22.77 -58.81 REMARK 500 ASP A 19 46.59 -142.51 REMARK 500 THR A 20 -50.21 -154.19 REMARK 500 LYS A 21 135.43 67.45 REMARK 500 MET A 22 -58.31 -147.20 REMARK 500 SER A 52 139.61 -176.27 REMARK 500 VAL A 55 -74.85 -120.48 REMARK 500 LEU A 81 -88.95 50.35 REMARK 500 REMARK 500 REMARK: NULL REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 HEC A 83 FE REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HIS A 61 NE2 REMARK 620 2 HIS A 16 NE2 178.4 REMARK 620 N 1 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HEC A 83 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1CCH RELATED DB: PDB REMARK 900 1CCH IS THE WILD TYPE SOLUTION STRUCTURE DBREF 1FI3 A 1 82 UNP P00101 CY551_PSEST 23 104 SEQADV 1FI3 HIS A 61 UNP P00101 MET 83 ENGINEERED SEQRES 1 A 82 GLN ASP GLY GLU ALA LEU PHE LYS SER LYS PRO CYS ALA SEQRES 2 A 82 ALA CYS HIS SER VAL ASP THR LYS MET VAL GLY PRO ALA SEQRES 3 A 82 LEU LYS GLU VAL ALA ALA LYS ASN ALA GLY VAL GLU GLY SEQRES 4 A 82 ALA ALA ASP THR LEU ALA LEU HIS ILE LYS ASN GLY SER SEQRES 5 A 82 GLN GLY VAL TRP GLY PRO ILE PRO HIS PRO PRO ASN PRO SEQRES 6 A 82 VAL THR GLU GLU GLU ALA LYS ILE LEU ALA GLU TRP VAL SEQRES 7 A 82 LEU SER LEU LYS HET HEC A 83 75 HETNAM HEC HEME C FORMUL 2 HEC C34 H34 FE N4 O4 HELIX 1 1 GLN A 1 LYS A 10 1 10 HELIX 2 2 PRO A 11 HIS A 16 1 6 HELIX 3 3 ALA A 26 ASN A 34 1 9 HELIX 4 4 GLY A 39 LYS A 49 1 11 HELIX 5 5 THR A 67 LEU A 81 1 15 LINK FE HEC A 83 NE2 HIS A 61 1555 1555 1.92 LINK FE HEC A 83 NE2 HIS A 16 1555 1555 1.95 LINK SG CYS A 12 CAB HEC A 83 1555 1555 1.81 LINK SG CYS A 15 CAC HEC A 83 1555 1555 1.83 SITE *** AC1 15 CYS A 12 CYS A 15 HIS A 16 VAL A 23 SITE *** AC1 15 GLY A 24 VAL A 30 LEU A 44 HIS A 47 SITE *** AC1 15 ILE A 48 SER A 52 VAL A 55 TRP A 56 SITE *** AC1 15 GLY A 57 ILE A 59 HIS A 61 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: A 16 HIS HE2 : A 16 HIS NE2 : A 83 HECFE :(H bumps) USER MOD NoAdj-H: A 61 HIS HE2 : A 61 HIS NE2 : A 83 HECFE :(H bumps) USER MOD NoAdj-H: A 83 HEC HAC : A 83 HEC CAC : A 15 CYS SG :(H bumps) USER MOD NoAdj-H: A 83 HEC HAB : A 83 HEC CAB : A 12 CYS SG :(H bumps) USER MOD NoAdj-H: A 83 HEC H2D : A 83 HEC O2D : A 83 HEC CGD :(short bond) USER MOD NoAdj-H: A 83 HEC H2A : A 83 HEC O2A : A 83 HEC CGA :(short bond) USER MOD Single : A 1 GLN : amide:sc= -0.25 X(o=-0.25,f=-0.02) USER MOD Single : A 1 GLN N :NH3+ 177:sc= -0.339 (180deg=-0.36) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 39:sc= 0.606 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.37 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 ASN : amide:sc= -3.31! C(o=-3.3!,f=-2.7!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0.125 USER MOD Single : A 47 HIS : no HD1:sc= -12.4! C(o=-12!,f=-11!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= -4.12 K(o=-4.1,f=-9.6!) USER MOD Single : A 52 SER OG : rot 131:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.685 K(o=-0.69,f=-1.7!) USER MOD Single : A 64 ASN : amide:sc= -16.6! C(o=-17!,f=-26!) USER MOD Single : A 67 THR OG1 : rot 180:sc= -0.233 USER MOD Single : A 72 LYS NZ :NH3+ -162:sc=-0.00251 (180deg=-0.363) USER MOD Single : A 80 SER OG : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0034) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -9.401 -1.900 13.765 1.00 4.11 N ATOM 2 CA GLN A 1 -8.237 -2.400 14.553 1.00 3.42 C ATOM 3 C GLN A 1 -7.416 -3.371 13.700 1.00 2.33 C ATOM 4 O GLN A 1 -6.225 -3.525 13.893 1.00 2.71 O ATOM 5 CB GLN A 1 -8.736 -3.114 15.815 1.00 3.93 C ATOM 6 CG GLN A 1 -9.645 -4.284 15.428 1.00 4.66 C ATOM 7 CD GLN A 1 -9.819 -5.214 16.630 1.00 5.33 C ATOM 8 OE1 GLN A 1 -10.928 -5.535 17.010 1.00 5.75 O ATOM 9 NE2 GLN A 1 -8.762 -5.664 17.249 1.00 5.82 N ATOM 0 H1 GLN A 1 -9.985 -1.281 14.363 1.00 4.11 H new ATOM 0 H2 GLN A 1 -9.059 -1.364 12.942 1.00 4.11 H new ATOM 0 H3 GLN A 1 -9.972 -2.706 13.440 1.00 4.11 H new ATOM 0 HA GLN A 1 -7.609 -1.557 14.842 1.00 3.42 H new ATOM 0 HB2 GLN A 1 -7.889 -3.477 16.397 1.00 3.93 H new ATOM 0 HB3 GLN A 1 -9.280 -2.413 16.448 1.00 3.93 H new ATOM 0 HG2 GLN A 1 -10.615 -3.911 15.100 1.00 4.66 H new ATOM 0 HG3 GLN A 1 -9.214 -4.832 14.590 1.00 4.66 H new ATOM 0 HE21 GLN A 1 -7.831 -5.395 16.930 1.00 5.82 H new ATOM 0 HE22 GLN A 1 -8.867 -6.285 18.051 1.00 5.82 H new ATOM 20 N ASP A 2 -8.041 -4.028 12.759 1.00 1.57 N ATOM 21 CA ASP A 2 -7.295 -4.989 11.895 1.00 1.08 C ATOM 22 C ASP A 2 -6.461 -4.220 10.865 1.00 0.92 C ATOM 23 O ASP A 2 -5.546 -4.758 10.272 1.00 0.85 O ATOM 24 CB ASP A 2 -8.289 -5.899 11.170 1.00 1.89 C ATOM 25 CG ASP A 2 -8.466 -7.196 11.962 1.00 2.63 C ATOM 26 OD1 ASP A 2 -8.678 -7.110 13.160 1.00 3.32 O ATOM 27 OD2 ASP A 2 -8.387 -8.252 11.357 1.00 3.06 O ATOM 0 H ASP A 2 -9.036 -3.941 12.551 1.00 1.57 H new ATOM 0 HA ASP A 2 -6.633 -5.592 12.516 1.00 1.08 H new ATOM 0 HB2 ASP A 2 -9.248 -5.393 11.061 1.00 1.89 H new ATOM 0 HB3 ASP A 2 -7.929 -6.120 10.165 1.00 1.89 H new ATOM 32 N GLY A 3 -6.767 -2.967 10.644 1.00 0.97 N ATOM 33 CA GLY A 3 -5.990 -2.169 9.651 1.00 0.91 C ATOM 34 C GLY A 3 -4.513 -2.146 10.053 1.00 0.75 C ATOM 35 O GLY A 3 -3.643 -2.478 9.272 1.00 0.70 O ATOM 0 H GLY A 3 -7.522 -2.463 11.109 1.00 0.97 H new ATOM 0 HA2 GLY A 3 -6.100 -2.601 8.656 1.00 0.91 H new ATOM 0 HA3 GLY A 3 -6.380 -1.152 9.602 1.00 0.91 H new ATOM 39 N GLU A 4 -4.225 -1.758 11.267 1.00 0.72 N ATOM 40 CA GLU A 4 -2.806 -1.715 11.721 1.00 0.64 C ATOM 41 C GLU A 4 -2.253 -3.140 11.793 1.00 0.58 C ATOM 42 O GLU A 4 -1.120 -3.394 11.434 1.00 0.54 O ATOM 43 CB GLU A 4 -2.733 -1.069 13.107 1.00 0.74 C ATOM 44 CG GLU A 4 -1.426 -0.283 13.236 1.00 0.75 C ATOM 45 CD GLU A 4 -0.900 -0.397 14.668 1.00 0.99 C ATOM 46 OE1 GLU A 4 -0.550 -1.497 15.064 1.00 1.67 O ATOM 47 OE2 GLU A 4 -0.856 0.617 15.345 1.00 1.41 O ATOM 0 H GLU A 4 -4.912 -1.469 11.963 1.00 0.72 H new ATOM 0 HA GLU A 4 -2.215 -1.130 11.016 1.00 0.64 H new ATOM 0 HB2 GLU A 4 -3.585 -0.406 13.256 1.00 0.74 H new ATOM 0 HB3 GLU A 4 -2.787 -1.835 13.880 1.00 0.74 H new ATOM 0 HG2 GLU A 4 -0.687 -0.669 12.534 1.00 0.75 H new ATOM 0 HG3 GLU A 4 -1.592 0.764 12.981 1.00 0.75 H new ATOM 54 N ALA A 5 -3.047 -4.070 12.253 1.00 0.62 N ATOM 55 CA ALA A 5 -2.572 -5.480 12.349 1.00 0.61 C ATOM 56 C ALA A 5 -2.250 -6.005 10.948 1.00 0.54 C ATOM 57 O ALA A 5 -1.274 -6.701 10.745 1.00 0.51 O ATOM 58 CB ALA A 5 -3.665 -6.345 12.979 1.00 0.72 C ATOM 0 H ALA A 5 -4.005 -3.913 12.567 1.00 0.62 H new ATOM 0 HA ALA A 5 -1.676 -5.520 12.968 1.00 0.61 H new ATOM 0 HB1 ALA A 5 -3.318 -7.376 13.049 1.00 0.72 H new ATOM 0 HB2 ALA A 5 -3.895 -5.971 13.977 1.00 0.72 H new ATOM 0 HB3 ALA A 5 -4.562 -6.305 12.361 1.00 0.72 H new ATOM 64 N LEU A 6 -3.063 -5.675 9.980 1.00 0.55 N ATOM 65 CA LEU A 6 -2.808 -6.150 8.595 1.00 0.53 C ATOM 66 C LEU A 6 -1.504 -5.538 8.079 1.00 0.44 C ATOM 67 O LEU A 6 -0.661 -6.222 7.534 1.00 0.44 O ATOM 68 CB LEU A 6 -3.964 -5.717 7.699 1.00 0.61 C ATOM 69 CG LEU A 6 -5.162 -6.640 7.926 1.00 0.71 C ATOM 70 CD1 LEU A 6 -6.398 -6.050 7.243 1.00 0.80 C ATOM 71 CD2 LEU A 6 -4.862 -8.018 7.331 1.00 0.76 C ATOM 0 H LEU A 6 -3.894 -5.095 10.092 1.00 0.55 H new ATOM 0 HA LEU A 6 -2.724 -7.237 8.587 1.00 0.53 H new ATOM 0 HB2 LEU A 6 -4.240 -4.685 7.918 1.00 0.61 H new ATOM 0 HB3 LEU A 6 -3.659 -5.751 6.653 1.00 0.61 H new ATOM 0 HG LEU A 6 -5.349 -6.737 8.996 1.00 0.71 H new ATOM 0 HD11 LEU A 6 -7.252 -6.708 7.405 1.00 0.80 H new ATOM 0 HD12 LEU A 6 -6.612 -5.068 7.664 1.00 0.80 H new ATOM 0 HD13 LEU A 6 -6.212 -5.954 6.173 1.00 0.80 H new ATOM 0 HD21 LEU A 6 -5.715 -8.677 7.492 1.00 0.76 H new ATOM 0 HD22 LEU A 6 -4.676 -7.920 6.261 1.00 0.76 H new ATOM 0 HD23 LEU A 6 -3.981 -8.440 7.815 1.00 0.76 H new ATOM 83 N PHE A 7 -1.327 -4.256 8.257 1.00 0.39 N ATOM 84 CA PHE A 7 -0.080 -3.598 7.790 1.00 0.33 C ATOM 85 C PHE A 7 1.108 -4.155 8.585 1.00 0.31 C ATOM 86 O PHE A 7 2.250 -4.023 8.190 1.00 0.30 O ATOM 87 CB PHE A 7 -0.226 -2.094 8.018 1.00 0.31 C ATOM 88 CG PHE A 7 0.882 -1.340 7.319 1.00 0.30 C ATOM 89 CD1 PHE A 7 1.122 -1.550 5.955 1.00 1.23 C ATOM 90 CD2 PHE A 7 1.660 -0.420 8.032 1.00 1.19 C ATOM 91 CE1 PHE A 7 2.143 -0.842 5.306 1.00 1.23 C ATOM 92 CE2 PHE A 7 2.679 0.290 7.382 1.00 1.22 C ATOM 93 CZ PHE A 7 2.921 0.079 6.019 1.00 0.38 C ATOM 0 H PHE A 7 -1.999 -3.636 8.709 1.00 0.39 H new ATOM 0 HA PHE A 7 0.093 -3.790 6.731 1.00 0.33 H new ATOM 0 HB2 PHE A 7 -1.194 -1.757 7.646 1.00 0.31 H new ATOM 0 HB3 PHE A 7 -0.202 -1.879 9.086 1.00 0.31 H new ATOM 0 HD1 PHE A 7 0.520 -2.257 5.403 1.00 1.23 H new ATOM 0 HD2 PHE A 7 1.475 -0.257 9.084 1.00 1.19 H new ATOM 0 HE1 PHE A 7 2.330 -1.007 4.255 1.00 1.23 H new ATOM 0 HE2 PHE A 7 3.278 1.000 7.933 1.00 1.22 H new ATOM 0 HZ PHE A 7 3.706 0.626 5.518 1.00 0.38 H new ATOM 103 N LYS A 8 0.840 -4.788 9.701 1.00 0.37 N ATOM 104 CA LYS A 8 1.940 -5.371 10.527 1.00 0.39 C ATOM 105 C LYS A 8 2.383 -6.709 9.919 1.00 0.37 C ATOM 106 O LYS A 8 3.456 -6.815 9.357 1.00 0.35 O ATOM 107 CB LYS A 8 1.441 -5.601 11.955 1.00 0.49 C ATOM 108 CG LYS A 8 1.699 -4.348 12.794 1.00 0.58 C ATOM 109 CD LYS A 8 3.196 -4.230 13.091 1.00 0.99 C ATOM 110 CE LYS A 8 3.607 -2.757 13.073 1.00 1.50 C ATOM 111 NZ LYS A 8 4.835 -2.574 13.897 1.00 2.39 N ATOM 0 H LYS A 8 -0.098 -4.926 10.076 1.00 0.37 H new ATOM 0 HA LYS A 8 2.784 -4.682 10.544 1.00 0.39 H new ATOM 0 HB2 LYS A 8 0.376 -5.833 11.946 1.00 0.49 H new ATOM 0 HB3 LYS A 8 1.950 -6.458 12.396 1.00 0.49 H new ATOM 0 HG2 LYS A 8 1.353 -3.463 12.260 1.00 0.58 H new ATOM 0 HG3 LYS A 8 1.136 -4.399 13.726 1.00 0.58 H new ATOM 0 HD2 LYS A 8 3.420 -4.669 14.063 1.00 0.99 H new ATOM 0 HD3 LYS A 8 3.769 -4.787 12.350 1.00 0.99 H new ATOM 0 HE2 LYS A 8 3.792 -2.432 12.049 1.00 1.50 H new ATOM 0 HE3 LYS A 8 2.799 -2.138 13.463 1.00 1.50 H new ATOM 0 HZ1 LYS A 8 5.115 -1.572 13.885 1.00 2.39 H new ATOM 0 HZ2 LYS A 8 4.643 -2.868 14.876 1.00 2.39 H new ATOM 0 HZ3 LYS A 8 5.605 -3.153 13.506 1.00 2.39 H new ATOM 125 N SER A 9 1.562 -7.731 10.018 1.00 0.40 N ATOM 126 CA SER A 9 1.936 -9.061 9.433 1.00 0.41 C ATOM 127 C SER A 9 2.362 -8.869 7.992 1.00 0.39 C ATOM 128 O SER A 9 3.161 -9.619 7.470 1.00 0.43 O ATOM 129 CB SER A 9 0.743 -10.015 9.501 1.00 0.46 C ATOM 130 OG SER A 9 0.836 -10.799 10.684 1.00 0.59 O ATOM 0 H SER A 9 0.652 -7.701 10.477 1.00 0.40 H new ATOM 0 HA SER A 9 2.760 -9.490 10.002 1.00 0.41 H new ATOM 0 HB2 SER A 9 -0.189 -9.451 9.497 1.00 0.46 H new ATOM 0 HB3 SER A 9 0.728 -10.661 8.623 1.00 0.46 H new ATOM 0 HG SER A 9 0.072 -11.411 10.732 1.00 0.59 H new ATOM 136 N LYS A 10 1.873 -7.850 7.360 1.00 0.37 N ATOM 137 CA LYS A 10 2.300 -7.592 5.975 1.00 0.37 C ATOM 138 C LYS A 10 3.458 -6.592 6.050 1.00 0.29 C ATOM 139 O LYS A 10 3.215 -5.412 6.210 1.00 0.26 O ATOM 140 CB LYS A 10 1.154 -6.984 5.157 1.00 0.42 C ATOM 141 CG LYS A 10 -0.136 -7.779 5.389 1.00 0.72 C ATOM 142 CD LYS A 10 -0.276 -8.851 4.305 1.00 1.14 C ATOM 143 CE LYS A 10 -1.458 -9.766 4.635 1.00 1.70 C ATOM 144 NZ LYS A 10 -0.993 -11.181 4.674 1.00 2.28 N ATOM 0 H LYS A 10 1.198 -7.188 7.744 1.00 0.37 H new ATOM 0 HA LYS A 10 2.599 -8.521 5.490 1.00 0.37 H new ATOM 0 HB2 LYS A 10 1.005 -5.943 5.442 1.00 0.42 H new ATOM 0 HB3 LYS A 10 1.409 -6.991 4.097 1.00 0.42 H new ATOM 0 HG2 LYS A 10 -0.117 -8.244 6.375 1.00 0.72 H new ATOM 0 HG3 LYS A 10 -0.997 -7.111 5.368 1.00 0.72 H new ATOM 0 HD2 LYS A 10 -0.427 -8.382 3.333 1.00 1.14 H new ATOM 0 HD3 LYS A 10 0.641 -9.436 4.237 1.00 1.14 H new ATOM 0 HE2 LYS A 10 -1.891 -9.487 5.596 1.00 1.70 H new ATOM 0 HE3 LYS A 10 -2.242 -9.650 3.887 1.00 1.70 H new ATOM 0 HZ1 LYS A 10 -1.795 -11.804 4.898 1.00 2.28 H new ATOM 0 HZ2 LYS A 10 -0.600 -11.443 3.748 1.00 2.28 H new ATOM 0 HZ3 LYS A 10 -0.259 -11.285 5.404 1.00 2.28 H new ATOM 158 N PRO A 11 4.685 -7.065 5.937 1.00 0.31 N ATOM 159 CA PRO A 11 5.875 -6.182 5.990 1.00 0.31 C ATOM 160 C PRO A 11 5.857 -5.100 4.897 1.00 0.28 C ATOM 161 O PRO A 11 6.884 -4.512 4.565 1.00 0.26 O ATOM 162 CB PRO A 11 7.058 -7.152 5.855 1.00 0.42 C ATOM 163 CG PRO A 11 6.476 -8.441 5.241 1.00 0.46 C ATOM 164 CD PRO A 11 5.021 -8.494 5.738 1.00 0.40 C ATOM 0 HA PRO A 11 5.924 -5.603 6.912 1.00 0.31 H new ATOM 0 HB2 PRO A 11 7.837 -6.733 5.218 1.00 0.42 H new ATOM 0 HB3 PRO A 11 7.513 -7.352 6.825 1.00 0.42 H new ATOM 0 HG2 PRO A 11 6.521 -8.415 4.152 1.00 0.46 H new ATOM 0 HG3 PRO A 11 7.036 -9.319 5.562 1.00 0.46 H new ATOM 0 HD2 PRO A 11 4.362 -8.966 5.009 1.00 0.40 H new ATOM 0 HD3 PRO A 11 4.931 -9.063 6.664 1.00 0.40 H new ATOM 172 N CYS A 12 4.689 -4.776 4.388 1.00 0.27 N ATOM 173 CA CYS A 12 4.585 -3.684 3.390 1.00 0.25 C ATOM 174 C CYS A 12 5.272 -2.467 4.010 1.00 0.24 C ATOM 175 O CYS A 12 5.906 -1.682 3.340 1.00 0.23 O ATOM 176 CB CYS A 12 3.106 -3.356 3.130 1.00 0.25 C ATOM 177 SG CYS A 12 2.169 -4.868 2.751 1.00 0.28 S ATOM 0 H CYS A 12 3.806 -5.228 4.628 1.00 0.27 H new ATOM 0 HA CYS A 12 5.046 -3.968 2.444 1.00 0.25 H new ATOM 0 HB2 CYS A 12 2.678 -2.867 4.005 1.00 0.25 H new ATOM 0 HB3 CYS A 12 3.024 -2.654 2.300 1.00 0.25 H new ATOM 182 N ALA A 13 5.164 -2.344 5.314 1.00 0.26 N ATOM 183 CA ALA A 13 5.819 -1.219 6.033 1.00 0.27 C ATOM 184 C ALA A 13 7.319 -1.495 6.097 1.00 0.27 C ATOM 185 O ALA A 13 8.126 -0.592 6.030 1.00 0.28 O ATOM 186 CB ALA A 13 5.259 -1.124 7.454 1.00 0.30 C ATOM 0 H ALA A 13 4.643 -2.986 5.911 1.00 0.26 H new ATOM 0 HA ALA A 13 5.630 -0.281 5.511 1.00 0.27 H new ATOM 0 HB1 ALA A 13 5.740 -0.299 7.980 1.00 0.30 H new ATOM 0 HB2 ALA A 13 4.184 -0.949 7.410 1.00 0.30 H new ATOM 0 HB3 ALA A 13 5.454 -2.056 7.985 1.00 0.30 H new ATOM 192 N ALA A 14 7.701 -2.746 6.207 1.00 0.28 N ATOM 193 CA ALA A 14 9.155 -3.084 6.247 1.00 0.28 C ATOM 194 C ALA A 14 9.840 -2.351 5.096 1.00 0.25 C ATOM 195 O ALA A 14 10.978 -1.934 5.192 1.00 0.26 O ATOM 196 CB ALA A 14 9.339 -4.594 6.081 1.00 0.30 C ATOM 0 H ALA A 14 7.069 -3.544 6.270 1.00 0.28 H new ATOM 0 HA ALA A 14 9.589 -2.783 7.201 1.00 0.28 H new ATOM 0 HB1 ALA A 14 10.401 -4.837 6.111 1.00 0.30 H new ATOM 0 HB2 ALA A 14 8.825 -5.114 6.889 1.00 0.30 H new ATOM 0 HB3 ALA A 14 8.922 -4.908 5.124 1.00 0.30 H new ATOM 202 N CYS A 15 9.125 -2.161 4.020 1.00 0.23 N ATOM 203 CA CYS A 15 9.690 -1.413 2.858 1.00 0.22 C ATOM 204 C CYS A 15 9.033 -0.023 2.821 1.00 0.23 C ATOM 205 O CYS A 15 9.631 0.952 2.416 1.00 0.33 O ATOM 206 CB CYS A 15 9.357 -2.159 1.567 1.00 0.20 C ATOM 207 SG CYS A 15 10.849 -2.902 0.820 1.00 0.21 S ATOM 0 H CYS A 15 8.169 -2.493 3.895 1.00 0.23 H new ATOM 0 HA CYS A 15 10.772 -1.323 2.954 1.00 0.22 H new ATOM 0 HB2 CYS A 15 8.625 -2.940 1.775 1.00 0.20 H new ATOM 0 HB3 CYS A 15 8.897 -1.472 0.857 1.00 0.20 H new ATOM 212 N HIS A 16 7.795 0.069 3.247 1.00 0.23 N ATOM 213 CA HIS A 16 7.089 1.387 3.241 1.00 0.23 C ATOM 214 C HIS A 16 7.332 2.108 4.568 1.00 0.29 C ATOM 215 O HIS A 16 8.072 1.643 5.410 1.00 0.42 O ATOM 216 CB HIS A 16 5.584 1.170 3.035 1.00 0.21 C ATOM 217 CG HIS A 16 5.330 0.911 1.575 1.00 0.19 C ATOM 218 ND1 HIS A 16 5.114 1.951 0.666 1.00 0.19 N ATOM 219 CD2 HIS A 16 5.334 -0.248 0.831 1.00 0.19 C ATOM 220 CE1 HIS A 16 5.008 1.403 -0.560 1.00 0.19 C ATOM 221 NE2 HIS A 16 5.143 0.083 -0.497 1.00 0.18 N ATOM 0 H HIS A 16 7.244 -0.714 3.599 1.00 0.23 H new ATOM 0 HA HIS A 16 7.476 1.997 2.425 1.00 0.23 H new ATOM 0 HB2 HIS A 16 5.238 0.328 3.634 1.00 0.21 H new ATOM 0 HB3 HIS A 16 5.027 2.047 3.366 1.00 0.21 H new ATOM 0 HD1 HIS A 16 5.049 2.944 0.890 1.00 0.19 H new ATOM 0 HD2 HIS A 16 5.464 -1.247 1.220 1.00 0.19 H new ATOM 0 HE1 HIS A 16 4.837 1.960 -1.469 1.00 0.19 H new ATOM 229 N SER A 17 6.724 3.246 4.757 1.00 0.27 N ATOM 230 CA SER A 17 6.930 3.994 6.029 1.00 0.34 C ATOM 231 C SER A 17 5.783 4.986 6.228 1.00 0.41 C ATOM 232 O SER A 17 4.814 4.985 5.494 1.00 0.67 O ATOM 233 CB SER A 17 8.258 4.750 5.962 1.00 0.41 C ATOM 234 OG SER A 17 9.276 3.962 6.566 1.00 1.22 O ATOM 0 H SER A 17 6.095 3.690 4.088 1.00 0.27 H new ATOM 0 HA SER A 17 6.952 3.296 6.865 1.00 0.34 H new ATOM 0 HB2 SER A 17 8.516 4.965 4.925 1.00 0.41 H new ATOM 0 HB3 SER A 17 8.171 5.708 6.474 1.00 0.41 H new ATOM 0 HG SER A 17 9.145 3.020 6.329 1.00 1.22 H new ATOM 240 N VAL A 18 5.888 5.834 7.214 1.00 0.37 N ATOM 241 CA VAL A 18 4.808 6.830 7.461 1.00 0.47 C ATOM 242 C VAL A 18 5.414 8.237 7.485 1.00 0.52 C ATOM 243 O VAL A 18 4.848 9.176 6.960 1.00 0.67 O ATOM 244 CB VAL A 18 4.128 6.524 8.800 1.00 0.54 C ATOM 245 CG1 VAL A 18 5.127 6.707 9.946 1.00 0.54 C ATOM 246 CG2 VAL A 18 2.943 7.471 8.998 1.00 0.66 C ATOM 0 H VAL A 18 6.676 5.880 7.860 1.00 0.37 H new ATOM 0 HA VAL A 18 4.064 6.775 6.666 1.00 0.47 H new ATOM 0 HB VAL A 18 3.775 5.493 8.795 1.00 0.54 H new ATOM 0 HG11 VAL A 18 4.637 6.488 10.895 1.00 0.54 H new ATOM 0 HG12 VAL A 18 5.968 6.028 9.807 1.00 0.54 H new ATOM 0 HG13 VAL A 18 5.488 7.735 9.953 1.00 0.54 H new ATOM 0 HG21 VAL A 18 2.459 7.254 9.950 1.00 0.66 H new ATOM 0 HG22 VAL A 18 3.297 8.502 8.998 1.00 0.66 H new ATOM 0 HG23 VAL A 18 2.227 7.333 8.187 1.00 0.66 H new ATOM 256 N ASP A 19 6.563 8.387 8.091 1.00 0.53 N ATOM 257 CA ASP A 19 7.210 9.727 8.151 1.00 0.71 C ATOM 258 C ASP A 19 8.728 9.573 8.006 1.00 0.78 C ATOM 259 O ASP A 19 9.493 10.152 8.752 1.00 1.06 O ATOM 260 CB ASP A 19 6.889 10.377 9.497 1.00 0.82 C ATOM 261 CG ASP A 19 7.011 11.896 9.375 1.00 1.20 C ATOM 262 OD1 ASP A 19 7.904 12.345 8.675 1.00 1.79 O ATOM 263 OD2 ASP A 19 6.211 12.586 9.985 1.00 1.71 O ATOM 0 H ASP A 19 7.081 7.636 8.547 1.00 0.53 H new ATOM 0 HA ASP A 19 6.834 10.352 7.341 1.00 0.71 H new ATOM 0 HB2 ASP A 19 5.881 10.107 9.811 1.00 0.82 H new ATOM 0 HB3 ASP A 19 7.571 10.008 10.263 1.00 0.82 H new ATOM 268 N THR A 20 9.170 8.795 7.052 1.00 0.64 N ATOM 269 CA THR A 20 10.638 8.605 6.862 1.00 0.72 C ATOM 270 C THR A 20 10.926 8.232 5.405 1.00 0.74 C ATOM 271 O THR A 20 11.771 8.821 4.760 1.00 1.35 O ATOM 272 CB THR A 20 11.130 7.485 7.782 1.00 0.75 C ATOM 273 OG1 THR A 20 10.706 7.746 9.113 1.00 1.23 O ATOM 274 CG2 THR A 20 12.657 7.418 7.735 1.00 0.91 C ATOM 0 H THR A 20 8.578 8.284 6.397 1.00 0.64 H new ATOM 0 HA THR A 20 11.156 9.532 7.106 1.00 0.72 H new ATOM 0 HB THR A 20 10.716 6.533 7.449 1.00 0.75 H new ATOM 0 HG1 THR A 20 11.019 7.029 9.703 1.00 1.23 H new ATOM 0 HG21 THR A 20 13.007 6.620 8.390 1.00 0.91 H new ATOM 0 HG22 THR A 20 12.981 7.217 6.714 1.00 0.91 H new ATOM 0 HG23 THR A 20 13.073 8.369 8.067 1.00 0.91 H new ATOM 282 N LYS A 21 10.228 7.257 4.883 1.00 0.70 N ATOM 283 CA LYS A 21 10.453 6.840 3.466 1.00 0.74 C ATOM 284 C LYS A 21 11.842 6.208 3.325 1.00 0.62 C ATOM 285 O LYS A 21 12.821 6.714 3.837 1.00 0.77 O ATOM 286 CB LYS A 21 10.352 8.060 2.545 1.00 0.95 C ATOM 287 CG LYS A 21 9.746 7.641 1.204 1.00 1.25 C ATOM 288 CD LYS A 21 9.424 8.888 0.378 1.00 2.16 C ATOM 289 CE LYS A 21 10.660 9.304 -0.423 1.00 3.01 C ATOM 290 NZ LYS A 21 10.646 8.620 -1.747 1.00 3.85 N ATOM 0 H LYS A 21 9.509 6.730 5.379 1.00 0.70 H new ATOM 0 HA LYS A 21 9.694 6.110 3.185 1.00 0.74 H new ATOM 0 HB2 LYS A 21 9.735 8.829 3.010 1.00 0.95 H new ATOM 0 HB3 LYS A 21 11.340 8.494 2.390 1.00 0.95 H new ATOM 0 HG2 LYS A 21 10.443 7.002 0.661 1.00 1.25 H new ATOM 0 HG3 LYS A 21 8.841 7.057 1.369 1.00 1.25 H new ATOM 0 HD2 LYS A 21 8.592 8.685 -0.296 1.00 2.16 H new ATOM 0 HD3 LYS A 21 9.112 9.701 1.034 1.00 2.16 H new ATOM 0 HE2 LYS A 21 10.671 10.385 -0.560 1.00 3.01 H new ATOM 0 HE3 LYS A 21 11.566 9.043 0.124 1.00 3.01 H new ATOM 0 HZ1 LYS A 21 11.486 8.902 -2.292 1.00 3.85 H new ATOM 0 HZ2 LYS A 21 10.655 7.590 -1.606 1.00 3.85 H new ATOM 0 HZ3 LYS A 21 9.788 8.890 -2.268 1.00 3.85 H new ATOM 304 N MET A 22 11.930 5.105 2.628 1.00 0.51 N ATOM 305 CA MET A 22 13.249 4.432 2.441 1.00 0.52 C ATOM 306 C MET A 22 13.278 3.759 1.066 1.00 0.45 C ATOM 307 O MET A 22 14.116 4.052 0.236 1.00 0.59 O ATOM 308 CB MET A 22 13.443 3.375 3.531 1.00 0.70 C ATOM 309 CG MET A 22 14.048 4.028 4.775 1.00 1.22 C ATOM 310 SD MET A 22 13.957 2.873 6.166 1.00 1.67 S ATOM 311 CE MET A 22 15.575 3.252 6.882 1.00 2.35 C ATOM 0 H MET A 22 11.141 4.640 2.179 1.00 0.51 H new ATOM 0 HA MET A 22 14.050 5.169 2.507 1.00 0.52 H new ATOM 0 HB2 MET A 22 12.487 2.913 3.778 1.00 0.70 H new ATOM 0 HB3 MET A 22 14.097 2.581 3.170 1.00 0.70 H new ATOM 0 HG2 MET A 22 15.085 4.305 4.586 1.00 1.22 H new ATOM 0 HG3 MET A 22 13.511 4.946 5.015 1.00 1.22 H new ATOM 0 HE1 MET A 22 15.732 2.640 7.770 1.00 2.35 H new ATOM 0 HE2 MET A 22 16.355 3.038 6.152 1.00 2.35 H new ATOM 0 HE3 MET A 22 15.614 4.306 7.156 1.00 2.35 H new ATOM 321 N VAL A 23 12.356 2.867 0.819 1.00 0.31 N ATOM 322 CA VAL A 23 12.307 2.175 -0.504 1.00 0.31 C ATOM 323 C VAL A 23 11.059 2.637 -1.264 1.00 0.32 C ATOM 324 O VAL A 23 11.093 2.851 -2.460 1.00 0.56 O ATOM 325 CB VAL A 23 12.285 0.644 -0.317 1.00 0.30 C ATOM 326 CG1 VAL A 23 13.502 0.031 -1.013 1.00 0.41 C ATOM 327 CG2 VAL A 23 12.356 0.286 1.171 1.00 0.27 C ATOM 0 H VAL A 23 11.631 2.586 1.479 1.00 0.31 H new ATOM 0 HA VAL A 23 13.199 2.430 -1.077 1.00 0.31 H new ATOM 0 HB VAL A 23 11.360 0.257 -0.744 1.00 0.30 H new ATOM 0 HG11 VAL A 23 13.489 -1.051 -0.882 1.00 0.41 H new ATOM 0 HG12 VAL A 23 13.471 0.269 -2.076 1.00 0.41 H new ATOM 0 HG13 VAL A 23 14.414 0.438 -0.577 1.00 0.41 H new ATOM 0 HG21 VAL A 23 12.339 -0.798 1.286 1.00 0.27 H new ATOM 0 HG22 VAL A 23 13.278 0.682 1.597 1.00 0.27 H new ATOM 0 HG23 VAL A 23 11.501 0.719 1.691 1.00 0.27 H new ATOM 337 N GLY A 24 9.967 2.815 -0.572 1.00 0.25 N ATOM 338 CA GLY A 24 8.717 3.291 -1.239 1.00 0.24 C ATOM 339 C GLY A 24 8.218 4.536 -0.501 1.00 0.26 C ATOM 340 O GLY A 24 8.735 4.870 0.546 1.00 0.30 O ATOM 0 H GLY A 24 9.884 2.651 0.431 1.00 0.25 H new ATOM 0 HA2 GLY A 24 8.911 3.523 -2.286 1.00 0.24 H new ATOM 0 HA3 GLY A 24 7.957 2.510 -1.221 1.00 0.24 H new ATOM 344 N PRO A 25 7.229 5.194 -1.056 1.00 0.26 N ATOM 345 CA PRO A 25 6.664 6.406 -0.441 1.00 0.32 C ATOM 346 C PRO A 25 5.770 6.036 0.744 1.00 0.33 C ATOM 347 O PRO A 25 5.019 5.082 0.696 1.00 0.33 O ATOM 348 CB PRO A 25 5.861 7.049 -1.573 1.00 0.36 C ATOM 349 CG PRO A 25 5.560 5.924 -2.590 1.00 0.33 C ATOM 350 CD PRO A 25 6.580 4.804 -2.331 1.00 0.26 C ATOM 0 HA PRO A 25 7.422 7.080 -0.041 1.00 0.32 H new ATOM 0 HB2 PRO A 25 4.938 7.487 -1.194 1.00 0.36 H new ATOM 0 HB3 PRO A 25 6.427 7.854 -2.041 1.00 0.36 H new ATOM 0 HG2 PRO A 25 4.542 5.555 -2.468 1.00 0.33 H new ATOM 0 HG3 PRO A 25 5.644 6.294 -3.612 1.00 0.33 H new ATOM 0 HD2 PRO A 25 6.093 3.832 -2.250 1.00 0.26 H new ATOM 0 HD3 PRO A 25 7.305 4.730 -3.141 1.00 0.26 H new ATOM 358 N ALA A 26 5.858 6.784 1.813 1.00 0.39 N ATOM 359 CA ALA A 26 5.030 6.481 3.014 1.00 0.44 C ATOM 360 C ALA A 26 3.553 6.391 2.623 1.00 0.38 C ATOM 361 O ALA A 26 3.112 7.022 1.683 1.00 0.38 O ATOM 362 CB ALA A 26 5.215 7.589 4.053 1.00 0.55 C ATOM 0 H ALA A 26 6.471 7.594 1.904 1.00 0.39 H new ATOM 0 HA ALA A 26 5.347 5.527 3.434 1.00 0.44 H new ATOM 0 HB1 ALA A 26 4.610 7.368 4.932 1.00 0.55 H new ATOM 0 HB2 ALA A 26 6.265 7.647 4.341 1.00 0.55 H new ATOM 0 HB3 ALA A 26 4.903 8.543 3.627 1.00 0.55 H new ATOM 368 N LEU A 27 2.789 5.614 3.349 1.00 0.38 N ATOM 369 CA LEU A 27 1.333 5.468 3.040 1.00 0.39 C ATOM 370 C LEU A 27 0.685 6.850 2.894 1.00 0.41 C ATOM 371 O LEU A 27 -0.337 6.995 2.260 1.00 0.45 O ATOM 372 CB LEU A 27 0.650 4.709 4.173 1.00 0.45 C ATOM 373 CG LEU A 27 1.331 3.352 4.369 1.00 0.54 C ATOM 374 CD1 LEU A 27 1.341 2.994 5.855 1.00 1.17 C ATOM 375 CD2 LEU A 27 0.562 2.280 3.593 1.00 0.67 C ATOM 0 H LEU A 27 3.114 5.070 4.149 1.00 0.38 H new ATOM 0 HA LEU A 27 1.220 4.919 2.105 1.00 0.39 H new ATOM 0 HB2 LEU A 27 0.701 5.289 5.095 1.00 0.45 H new ATOM 0 HB3 LEU A 27 -0.406 4.567 3.944 1.00 0.45 H new ATOM 0 HG LEU A 27 2.356 3.404 4.002 1.00 0.54 H new ATOM 0 HD11 LEU A 27 1.826 2.028 5.993 1.00 1.17 H new ATOM 0 HD12 LEU A 27 1.887 3.757 6.409 1.00 1.17 H new ATOM 0 HD13 LEU A 27 0.317 2.942 6.224 1.00 1.17 H new ATOM 0 HD21 LEU A 27 1.046 1.313 3.732 1.00 0.67 H new ATOM 0 HD22 LEU A 27 -0.463 2.229 3.961 1.00 0.67 H new ATOM 0 HD23 LEU A 27 0.555 2.533 2.533 1.00 0.67 H new ATOM 387 N LYS A 28 1.269 7.863 3.479 1.00 0.44 N ATOM 388 CA LYS A 28 0.682 9.232 3.373 1.00 0.50 C ATOM 389 C LYS A 28 0.830 9.752 1.939 1.00 0.48 C ATOM 390 O LYS A 28 -0.128 10.182 1.326 1.00 0.52 O ATOM 391 CB LYS A 28 1.410 10.174 4.335 1.00 0.57 C ATOM 392 CG LYS A 28 0.406 11.148 4.956 1.00 1.15 C ATOM 393 CD LYS A 28 1.150 12.176 5.811 1.00 1.68 C ATOM 394 CE LYS A 28 1.414 13.434 4.983 1.00 2.35 C ATOM 395 NZ LYS A 28 2.081 14.459 5.835 1.00 3.13 N ATOM 0 H LYS A 28 2.128 7.802 4.026 1.00 0.44 H new ATOM 0 HA LYS A 28 -0.376 9.190 3.632 1.00 0.50 H new ATOM 0 HB2 LYS A 28 1.906 9.599 5.117 1.00 0.57 H new ATOM 0 HB3 LYS A 28 2.186 10.725 3.803 1.00 0.57 H new ATOM 0 HG2 LYS A 28 -0.159 11.653 4.172 1.00 1.15 H new ATOM 0 HG3 LYS A 28 -0.314 10.604 5.568 1.00 1.15 H new ATOM 0 HD2 LYS A 28 0.561 12.426 6.693 1.00 1.68 H new ATOM 0 HD3 LYS A 28 2.092 11.757 6.165 1.00 1.68 H new ATOM 0 HE2 LYS A 28 2.043 13.193 4.126 1.00 2.35 H new ATOM 0 HE3 LYS A 28 0.476 13.827 4.590 1.00 2.35 H new ATOM 0 HZ1 LYS A 28 2.261 15.315 5.272 1.00 3.13 H new ATOM 0 HZ2 LYS A 28 1.465 14.696 6.639 1.00 3.13 H new ATOM 0 HZ3 LYS A 28 2.983 14.082 6.189 1.00 3.13 H new ATOM 409 N GLU A 29 2.020 9.717 1.398 1.00 0.46 N ATOM 410 CA GLU A 29 2.225 10.210 0.003 1.00 0.47 C ATOM 411 C GLU A 29 1.425 9.333 -0.958 1.00 0.45 C ATOM 412 O GLU A 29 0.817 9.810 -1.896 1.00 0.54 O ATOM 413 CB GLU A 29 3.713 10.139 -0.352 1.00 0.47 C ATOM 414 CG GLU A 29 4.079 11.315 -1.259 1.00 0.57 C ATOM 415 CD GLU A 29 5.594 11.340 -1.474 1.00 1.10 C ATOM 416 OE1 GLU A 29 6.055 10.663 -2.378 1.00 1.64 O ATOM 417 OE2 GLU A 29 6.266 12.036 -0.731 1.00 1.95 O ATOM 0 H GLU A 29 2.859 9.368 1.862 1.00 0.46 H new ATOM 0 HA GLU A 29 1.887 11.243 -0.076 1.00 0.47 H new ATOM 0 HB2 GLU A 29 4.316 10.165 0.556 1.00 0.47 H new ATOM 0 HB3 GLU A 29 3.933 9.197 -0.854 1.00 0.47 H new ATOM 0 HG2 GLU A 29 3.566 11.223 -2.217 1.00 0.57 H new ATOM 0 HG3 GLU A 29 3.749 12.252 -0.809 1.00 0.57 H new ATOM 424 N VAL A 30 1.404 8.054 -0.709 1.00 0.40 N ATOM 425 CA VAL A 30 0.616 7.131 -1.589 1.00 0.43 C ATOM 426 C VAL A 30 -0.876 7.311 -1.318 1.00 0.49 C ATOM 427 O VAL A 30 -1.688 7.282 -2.223 1.00 0.56 O ATOM 428 CB VAL A 30 1.011 5.645 -1.387 1.00 0.41 C ATOM 429 CG1 VAL A 30 1.504 5.073 -2.717 1.00 0.43 C ATOM 430 CG2 VAL A 30 2.160 5.497 -0.387 1.00 0.37 C ATOM 0 H VAL A 30 1.896 7.603 0.063 1.00 0.40 H new ATOM 0 HA VAL A 30 0.843 7.391 -2.623 1.00 0.43 H new ATOM 0 HB VAL A 30 0.131 5.121 -1.014 1.00 0.41 H new ATOM 0 HG11 VAL A 30 1.784 4.028 -2.582 1.00 0.43 H new ATOM 0 HG12 VAL A 30 0.710 5.143 -3.460 1.00 0.43 H new ATOM 0 HG13 VAL A 30 2.371 5.639 -3.058 1.00 0.43 H new ATOM 0 HG21 VAL A 30 2.408 4.442 -0.272 1.00 0.37 H new ATOM 0 HG22 VAL A 30 3.033 6.037 -0.753 1.00 0.37 H new ATOM 0 HG23 VAL A 30 1.858 5.906 0.577 1.00 0.37 H new ATOM 440 N ALA A 31 -1.245 7.508 -0.086 1.00 0.51 N ATOM 441 CA ALA A 31 -2.688 7.701 0.237 1.00 0.60 C ATOM 442 C ALA A 31 -3.149 9.053 -0.313 1.00 0.60 C ATOM 443 O ALA A 31 -4.293 9.224 -0.686 1.00 0.67 O ATOM 444 CB ALA A 31 -2.888 7.673 1.753 1.00 0.65 C ATOM 0 H ALA A 31 -0.612 7.544 0.713 1.00 0.51 H new ATOM 0 HA ALA A 31 -3.272 6.899 -0.216 1.00 0.60 H new ATOM 0 HB1 ALA A 31 -3.944 7.814 1.983 1.00 0.65 H new ATOM 0 HB2 ALA A 31 -2.556 6.712 2.146 1.00 0.65 H new ATOM 0 HB3 ALA A 31 -2.306 8.473 2.212 1.00 0.65 H new ATOM 450 N ALA A 32 -2.264 10.013 -0.369 1.00 0.58 N ATOM 451 CA ALA A 32 -2.648 11.353 -0.897 1.00 0.62 C ATOM 452 C ALA A 32 -2.755 11.283 -2.422 1.00 0.62 C ATOM 453 O ALA A 32 -3.565 11.958 -3.028 1.00 0.73 O ATOM 454 CB ALA A 32 -1.584 12.381 -0.507 1.00 0.66 C ATOM 0 H ALA A 32 -1.292 9.926 -0.072 1.00 0.58 H new ATOM 0 HA ALA A 32 -3.608 11.650 -0.476 1.00 0.62 H new ATOM 0 HB1 ALA A 32 -1.866 13.361 -0.893 1.00 0.66 H new ATOM 0 HB2 ALA A 32 -1.505 12.428 0.579 1.00 0.66 H new ATOM 0 HB3 ALA A 32 -0.623 12.087 -0.928 1.00 0.66 H new ATOM 460 N LYS A 33 -1.945 10.469 -3.045 1.00 0.55 N ATOM 461 CA LYS A 33 -1.999 10.351 -4.530 1.00 0.57 C ATOM 462 C LYS A 33 -3.288 9.636 -4.934 1.00 0.63 C ATOM 463 O LYS A 33 -3.919 9.981 -5.914 1.00 0.71 O ATOM 464 CB LYS A 33 -0.798 9.538 -5.026 1.00 0.54 C ATOM 465 CG LYS A 33 0.287 10.479 -5.563 1.00 0.85 C ATOM 466 CD LYS A 33 -0.275 11.318 -6.714 1.00 1.34 C ATOM 467 CE LYS A 33 0.865 11.744 -7.641 1.00 2.00 C ATOM 468 NZ LYS A 33 0.617 13.131 -8.127 1.00 2.61 N ATOM 0 H LYS A 33 -1.248 9.881 -2.589 1.00 0.55 H new ATOM 0 HA LYS A 33 -1.973 11.347 -4.972 1.00 0.57 H new ATOM 0 HB2 LYS A 33 -0.397 8.934 -4.212 1.00 0.54 H new ATOM 0 HB3 LYS A 33 -1.113 8.849 -5.809 1.00 0.54 H new ATOM 0 HG2 LYS A 33 0.642 11.131 -4.765 1.00 0.85 H new ATOM 0 HG3 LYS A 33 1.144 9.901 -5.908 1.00 0.85 H new ATOM 0 HD2 LYS A 33 -1.014 10.742 -7.271 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -0.786 12.197 -6.321 1.00 1.34 H new ATOM 0 HE2 LYS A 33 1.816 11.697 -7.111 1.00 2.00 H new ATOM 0 HE3 LYS A 33 0.937 11.059 -8.485 1.00 2.00 H new ATOM 0 HZ1 LYS A 33 1.391 13.422 -8.757 1.00 2.61 H new ATOM 0 HZ2 LYS A 33 -0.283 13.161 -8.648 1.00 2.61 H new ATOM 0 HZ3 LYS A 33 0.569 13.780 -7.316 1.00 2.61 H new ATOM 482 N ASN A 34 -3.677 8.635 -4.191 1.00 0.64 N ATOM 483 CA ASN A 34 -4.919 7.891 -4.536 1.00 0.74 C ATOM 484 C ASN A 34 -6.095 8.428 -3.715 1.00 0.77 C ATOM 485 O ASN A 34 -7.082 7.747 -3.515 1.00 0.88 O ATOM 486 CB ASN A 34 -4.718 6.407 -4.233 1.00 0.80 C ATOM 487 CG ASN A 34 -3.557 5.870 -5.067 1.00 0.86 C ATOM 488 OD1 ASN A 34 -3.697 5.650 -6.254 1.00 1.12 O ATOM 489 ND2 ASN A 34 -2.410 5.648 -4.493 1.00 0.77 N ATOM 0 H ASN A 34 -3.187 8.302 -3.361 1.00 0.64 H new ATOM 0 HA ASN A 34 -5.136 8.023 -5.596 1.00 0.74 H new ATOM 0 HB2 ASN A 34 -4.513 6.266 -3.172 1.00 0.80 H new ATOM 0 HB3 ASN A 34 -5.629 5.852 -4.458 1.00 0.80 H new ATOM 0 HD21 ASN A 34 -1.627 5.289 -5.040 1.00 0.77 H new ATOM 0 HD22 ASN A 34 -2.294 5.833 -3.497 1.00 0.77 H new ATOM 496 N ALA A 35 -6.002 9.643 -3.241 1.00 0.75 N ATOM 497 CA ALA A 35 -7.121 10.217 -2.440 1.00 0.83 C ATOM 498 C ALA A 35 -8.211 10.722 -3.384 1.00 0.90 C ATOM 499 O ALA A 35 -9.388 10.532 -3.151 1.00 0.97 O ATOM 500 CB ALA A 35 -6.603 11.377 -1.590 1.00 0.84 C ATOM 0 H ALA A 35 -5.201 10.261 -3.374 1.00 0.75 H new ATOM 0 HA ALA A 35 -7.532 9.448 -1.786 1.00 0.83 H new ATOM 0 HB1 ALA A 35 -7.423 11.794 -1.006 1.00 0.84 H new ATOM 0 HB2 ALA A 35 -5.825 11.016 -0.917 1.00 0.84 H new ATOM 0 HB3 ALA A 35 -6.191 12.149 -2.240 1.00 0.84 H new ATOM 506 N GLY A 36 -7.822 11.358 -4.454 1.00 0.97 N ATOM 507 CA GLY A 36 -8.827 11.874 -5.428 1.00 1.11 C ATOM 508 C GLY A 36 -9.349 10.719 -6.290 1.00 1.09 C ATOM 509 O GLY A 36 -10.250 10.889 -7.089 1.00 1.22 O ATOM 0 H GLY A 36 -6.849 11.544 -4.697 1.00 0.97 H new ATOM 0 HA2 GLY A 36 -9.653 12.347 -4.897 1.00 1.11 H new ATOM 0 HA3 GLY A 36 -8.376 12.638 -6.061 1.00 1.11 H new ATOM 513 N VAL A 37 -8.794 9.545 -6.132 1.00 1.01 N ATOM 514 CA VAL A 37 -9.256 8.380 -6.934 1.00 1.06 C ATOM 515 C VAL A 37 -10.093 7.462 -6.043 1.00 1.02 C ATOM 516 O VAL A 37 -9.570 6.622 -5.338 1.00 1.00 O ATOM 517 CB VAL A 37 -8.042 7.614 -7.464 1.00 1.12 C ATOM 518 CG1 VAL A 37 -8.509 6.491 -8.392 1.00 1.32 C ATOM 519 CG2 VAL A 37 -7.136 8.572 -8.241 1.00 1.80 C ATOM 0 H VAL A 37 -8.037 9.345 -5.478 1.00 1.01 H new ATOM 0 HA VAL A 37 -9.859 8.725 -7.774 1.00 1.06 H new ATOM 0 HB VAL A 37 -7.490 7.186 -6.627 1.00 1.12 H new ATOM 0 HG11 VAL A 37 -7.643 5.946 -8.769 1.00 1.32 H new ATOM 0 HG12 VAL A 37 -9.155 5.808 -7.840 1.00 1.32 H new ATOM 0 HG13 VAL A 37 -9.062 6.917 -9.229 1.00 1.32 H new ATOM 0 HG21 VAL A 37 -6.271 8.028 -8.619 1.00 1.80 H new ATOM 0 HG22 VAL A 37 -7.690 8.999 -9.077 1.00 1.80 H new ATOM 0 HG23 VAL A 37 -6.801 9.372 -7.581 1.00 1.80 H new ATOM 529 N GLU A 38 -11.389 7.624 -6.068 1.00 1.10 N ATOM 530 CA GLU A 38 -12.278 6.771 -5.221 1.00 1.18 C ATOM 531 C GLU A 38 -11.918 5.292 -5.405 1.00 1.17 C ATOM 532 O GLU A 38 -12.137 4.479 -4.528 1.00 1.70 O ATOM 533 CB GLU A 38 -13.736 6.994 -5.630 1.00 1.37 C ATOM 534 CG GLU A 38 -14.269 8.258 -4.951 1.00 1.91 C ATOM 535 CD GLU A 38 -15.533 8.730 -5.670 1.00 2.39 C ATOM 536 OE1 GLU A 38 -16.288 7.883 -6.118 1.00 2.82 O ATOM 537 OE2 GLU A 38 -15.726 9.931 -5.760 1.00 2.94 O ATOM 0 H GLU A 38 -11.874 8.314 -6.641 1.00 1.10 H new ATOM 0 HA GLU A 38 -12.143 7.044 -4.174 1.00 1.18 H new ATOM 0 HB2 GLU A 38 -13.810 7.091 -6.713 1.00 1.37 H new ATOM 0 HB3 GLU A 38 -14.341 6.133 -5.345 1.00 1.37 H new ATOM 0 HG2 GLU A 38 -14.489 8.055 -3.903 1.00 1.91 H new ATOM 0 HG3 GLU A 38 -13.512 9.042 -4.972 1.00 1.91 H new ATOM 544 N GLY A 39 -11.357 4.941 -6.532 1.00 0.79 N ATOM 545 CA GLY A 39 -10.972 3.519 -6.767 1.00 0.80 C ATOM 546 C GLY A 39 -9.507 3.326 -6.370 1.00 0.75 C ATOM 547 O GLY A 39 -8.766 2.606 -7.012 1.00 0.75 O ATOM 0 H GLY A 39 -11.149 5.579 -7.300 1.00 0.79 H new ATOM 0 HA2 GLY A 39 -11.610 2.855 -6.184 1.00 0.80 H new ATOM 0 HA3 GLY A 39 -11.115 3.259 -7.816 1.00 0.80 H new ATOM 551 N ALA A 40 -9.086 3.971 -5.315 1.00 0.76 N ATOM 552 CA ALA A 40 -7.671 3.843 -4.863 1.00 0.76 C ATOM 553 C ALA A 40 -7.318 2.368 -4.658 1.00 0.68 C ATOM 554 O ALA A 40 -6.402 1.854 -5.268 1.00 0.61 O ATOM 555 CB ALA A 40 -7.494 4.593 -3.541 1.00 0.88 C ATOM 0 H ALA A 40 -9.666 4.585 -4.743 1.00 0.76 H new ATOM 0 HA ALA A 40 -7.013 4.266 -5.622 1.00 0.76 H new ATOM 0 HB1 ALA A 40 -6.461 4.502 -3.207 1.00 0.88 H new ATOM 0 HB2 ALA A 40 -7.738 5.646 -3.684 1.00 0.88 H new ATOM 0 HB3 ALA A 40 -8.158 4.166 -2.789 1.00 0.88 H new ATOM 561 N ALA A 41 -8.035 1.688 -3.799 1.00 0.77 N ATOM 562 CA ALA A 41 -7.741 0.245 -3.540 1.00 0.77 C ATOM 563 C ALA A 41 -7.562 -0.501 -4.862 1.00 0.68 C ATOM 564 O ALA A 41 -6.764 -1.412 -4.967 1.00 0.64 O ATOM 565 CB ALA A 41 -8.897 -0.379 -2.755 1.00 0.92 C ATOM 0 H ALA A 41 -8.814 2.071 -3.264 1.00 0.77 H new ATOM 0 HA ALA A 41 -6.821 0.169 -2.961 1.00 0.77 H new ATOM 0 HB1 ALA A 41 -8.683 -1.431 -2.566 1.00 0.92 H new ATOM 0 HB2 ALA A 41 -9.016 0.143 -1.806 1.00 0.92 H new ATOM 0 HB3 ALA A 41 -9.817 -0.294 -3.333 1.00 0.92 H new ATOM 571 N ASP A 42 -8.286 -0.114 -5.874 1.00 0.72 N ATOM 572 CA ASP A 42 -8.142 -0.793 -7.190 1.00 0.70 C ATOM 573 C ASP A 42 -6.747 -0.498 -7.740 1.00 0.62 C ATOM 574 O ASP A 42 -6.007 -1.392 -8.101 1.00 0.59 O ATOM 575 CB ASP A 42 -9.202 -0.266 -8.162 1.00 0.81 C ATOM 576 CG ASP A 42 -10.364 -1.258 -8.239 1.00 1.25 C ATOM 577 OD1 ASP A 42 -10.102 -2.449 -8.235 1.00 1.95 O ATOM 578 OD2 ASP A 42 -11.497 -0.809 -8.301 1.00 1.94 O ATOM 0 H ASP A 42 -8.970 0.642 -5.847 1.00 0.72 H new ATOM 0 HA ASP A 42 -8.276 -1.868 -7.071 1.00 0.70 H new ATOM 0 HB2 ASP A 42 -9.563 0.708 -7.830 1.00 0.81 H new ATOM 0 HB3 ASP A 42 -8.765 -0.124 -9.151 1.00 0.81 H new ATOM 583 N THR A 43 -6.381 0.756 -7.796 1.00 0.61 N ATOM 584 CA THR A 43 -5.032 1.127 -8.315 1.00 0.57 C ATOM 585 C THR A 43 -3.948 0.464 -7.461 1.00 0.51 C ATOM 586 O THR A 43 -3.003 -0.108 -7.974 1.00 0.48 O ATOM 587 CB THR A 43 -4.865 2.649 -8.256 1.00 0.64 C ATOM 588 OG1 THR A 43 -6.144 3.267 -8.306 1.00 0.75 O ATOM 589 CG2 THR A 43 -4.023 3.121 -9.442 1.00 0.65 C ATOM 0 H THR A 43 -6.961 1.542 -7.503 1.00 0.61 H new ATOM 0 HA THR A 43 -4.937 0.787 -9.346 1.00 0.57 H new ATOM 0 HB THR A 43 -4.364 2.922 -7.327 1.00 0.64 H new ATOM 0 HG1 THR A 43 -6.039 4.241 -8.267 1.00 0.75 H new ATOM 0 HG21 THR A 43 -3.906 4.204 -9.397 1.00 0.65 H new ATOM 0 HG22 THR A 43 -3.042 2.648 -9.403 1.00 0.65 H new ATOM 0 HG23 THR A 43 -4.520 2.848 -10.373 1.00 0.65 H new ATOM 597 N LEU A 44 -4.073 0.536 -6.163 1.00 0.52 N ATOM 598 CA LEU A 44 -3.045 -0.088 -5.282 1.00 0.48 C ATOM 599 C LEU A 44 -3.063 -1.604 -5.473 1.00 0.43 C ATOM 600 O LEU A 44 -2.062 -2.273 -5.304 1.00 0.38 O ATOM 601 CB LEU A 44 -3.347 0.240 -3.814 1.00 0.56 C ATOM 602 CG LEU A 44 -3.678 1.732 -3.644 1.00 0.64 C ATOM 603 CD1 LEU A 44 -3.610 2.096 -2.160 1.00 0.97 C ATOM 604 CD2 LEU A 44 -2.677 2.597 -4.423 1.00 0.91 C ATOM 0 H LEU A 44 -4.841 0.999 -5.676 1.00 0.52 H new ATOM 0 HA LEU A 44 -2.063 0.305 -5.545 1.00 0.48 H new ATOM 0 HB2 LEU A 44 -4.185 -0.365 -3.467 1.00 0.56 H new ATOM 0 HB3 LEU A 44 -2.488 -0.019 -3.195 1.00 0.56 H new ATOM 0 HG LEU A 44 -4.680 1.918 -4.031 1.00 0.64 H new ATOM 0 HD11 LEU A 44 -3.844 3.153 -2.034 1.00 0.97 H new ATOM 0 HD12 LEU A 44 -4.331 1.496 -1.605 1.00 0.97 H new ATOM 0 HD13 LEU A 44 -2.607 1.899 -1.783 1.00 0.97 H new ATOM 0 HD21 LEU A 44 -2.926 3.650 -4.291 1.00 0.91 H new ATOM 0 HD22 LEU A 44 -1.670 2.413 -4.050 1.00 0.91 H new ATOM 0 HD23 LEU A 44 -2.723 2.343 -5.482 1.00 0.91 H new ATOM 616 N ALA A 45 -4.195 -2.151 -5.816 1.00 0.48 N ATOM 617 CA ALA A 45 -4.286 -3.625 -6.010 1.00 0.47 C ATOM 618 C ALA A 45 -3.461 -4.047 -7.228 1.00 0.42 C ATOM 619 O ALA A 45 -2.552 -4.846 -7.118 1.00 0.41 O ATOM 620 CB ALA A 45 -5.747 -4.024 -6.221 1.00 0.55 C ATOM 0 H ALA A 45 -5.064 -1.640 -5.971 1.00 0.48 H new ATOM 0 HA ALA A 45 -3.894 -4.124 -5.124 1.00 0.47 H new ATOM 0 HB1 ALA A 45 -5.813 -5.103 -6.363 1.00 0.55 H new ATOM 0 HB2 ALA A 45 -6.332 -3.737 -5.348 1.00 0.55 H new ATOM 0 HB3 ALA A 45 -6.139 -3.518 -7.103 1.00 0.55 H new ATOM 626 N LEU A 46 -3.771 -3.531 -8.390 1.00 0.45 N ATOM 627 CA LEU A 46 -2.994 -3.933 -9.600 1.00 0.47 C ATOM 628 C LEU A 46 -1.523 -3.558 -9.425 1.00 0.38 C ATOM 629 O LEU A 46 -0.659 -4.118 -10.067 1.00 0.40 O ATOM 630 CB LEU A 46 -3.543 -3.251 -10.861 1.00 0.59 C ATOM 631 CG LEU A 46 -3.884 -1.785 -10.578 1.00 0.59 C ATOM 632 CD1 LEU A 46 -3.173 -0.889 -11.596 1.00 0.67 C ATOM 633 CD2 LEU A 46 -5.397 -1.586 -10.704 1.00 0.79 C ATOM 0 H LEU A 46 -4.519 -2.857 -8.552 1.00 0.45 H new ATOM 0 HA LEU A 46 -3.089 -5.013 -9.716 1.00 0.47 H new ATOM 0 HB2 LEU A 46 -2.807 -3.310 -11.662 1.00 0.59 H new ATOM 0 HB3 LEU A 46 -4.433 -3.777 -11.207 1.00 0.59 H new ATOM 0 HG LEU A 46 -3.559 -1.523 -9.571 1.00 0.59 H new ATOM 0 HD11 LEU A 46 -3.416 0.154 -11.395 1.00 0.67 H new ATOM 0 HD12 LEU A 46 -2.095 -1.033 -11.517 1.00 0.67 H new ATOM 0 HD13 LEU A 46 -3.501 -1.150 -12.602 1.00 0.67 H new ATOM 0 HD21 LEU A 46 -5.645 -0.544 -10.503 1.00 0.79 H new ATOM 0 HD22 LEU A 46 -5.716 -1.847 -11.713 1.00 0.79 H new ATOM 0 HD23 LEU A 46 -5.909 -2.226 -9.985 1.00 0.79 H new ATOM 645 N HIS A 47 -1.215 -2.622 -8.570 1.00 0.34 N ATOM 646 CA HIS A 47 0.217 -2.252 -8.398 1.00 0.28 C ATOM 647 C HIS A 47 0.927 -3.311 -7.548 1.00 0.25 C ATOM 648 O HIS A 47 2.056 -3.673 -7.807 1.00 0.24 O ATOM 649 CB HIS A 47 0.336 -0.887 -7.716 1.00 0.27 C ATOM 650 CG HIS A 47 -0.335 0.159 -8.533 1.00 0.32 C ATOM 651 ND1 HIS A 47 -0.428 1.488 -8.145 1.00 0.33 N ATOM 652 CD2 HIS A 47 -0.923 0.074 -9.739 1.00 0.39 C ATOM 653 CE1 HIS A 47 -1.061 2.147 -9.134 1.00 0.41 C ATOM 654 NE2 HIS A 47 -1.389 1.325 -10.137 1.00 0.45 N ATOM 0 H HIS A 47 -1.879 -2.106 -7.993 1.00 0.34 H new ATOM 0 HA HIS A 47 0.684 -2.199 -9.381 1.00 0.28 H new ATOM 0 HB2 HIS A 47 -0.115 -0.928 -6.724 1.00 0.27 H new ATOM 0 HB3 HIS A 47 1.387 -0.632 -7.578 1.00 0.27 H new ATOM 0 HD2 HIS A 47 -1.020 -0.834 -10.316 1.00 0.39 H new ATOM 0 HE1 HIS A 47 -1.277 3.205 -9.119 1.00 0.41 H new ATOM 0 HE2 HIS A 47 -1.874 1.562 -11.003 1.00 0.45 H new ATOM 662 N ILE A 48 0.277 -3.812 -6.539 1.00 0.26 N ATOM 663 CA ILE A 48 0.916 -4.849 -5.679 1.00 0.25 C ATOM 664 C ILE A 48 0.594 -6.221 -6.255 1.00 0.29 C ATOM 665 O ILE A 48 1.468 -6.987 -6.613 1.00 0.29 O ATOM 666 CB ILE A 48 0.368 -4.694 -4.260 1.00 0.26 C ATOM 667 CG1 ILE A 48 1.433 -3.967 -3.435 1.00 0.25 C ATOM 668 CG2 ILE A 48 0.046 -6.051 -3.616 1.00 0.32 C ATOM 669 CD1 ILE A 48 1.858 -2.688 -4.168 1.00 0.27 C ATOM 0 H ILE A 48 -0.671 -3.550 -6.270 1.00 0.26 H new ATOM 0 HA ILE A 48 2.000 -4.736 -5.650 1.00 0.25 H new ATOM 0 HB ILE A 48 -0.565 -4.131 -4.293 1.00 0.26 H new ATOM 0 HG12 ILE A 48 1.040 -3.721 -2.449 1.00 0.25 H new ATOM 0 HG13 ILE A 48 2.296 -4.615 -3.281 1.00 0.25 H new ATOM 0 HG21 ILE A 48 -0.340 -5.893 -2.609 1.00 0.32 H new ATOM 0 HG22 ILE A 48 -0.703 -6.569 -4.215 1.00 0.32 H new ATOM 0 HG23 ILE A 48 0.952 -6.654 -3.566 1.00 0.32 H new ATOM 0 HD11 ILE A 48 2.616 -2.168 -3.583 1.00 0.27 H new ATOM 0 HD12 ILE A 48 2.268 -2.947 -5.144 1.00 0.27 H new ATOM 0 HD13 ILE A 48 0.992 -2.039 -4.299 1.00 0.27 H new ATOM 681 N LYS A 49 -0.663 -6.524 -6.343 1.00 0.34 N ATOM 682 CA LYS A 49 -1.088 -7.842 -6.897 1.00 0.40 C ATOM 683 C LYS A 49 -0.505 -8.038 -8.306 1.00 0.39 C ATOM 684 O LYS A 49 -0.434 -9.145 -8.802 1.00 0.44 O ATOM 685 CB LYS A 49 -2.619 -7.892 -6.966 1.00 0.47 C ATOM 686 CG LYS A 49 -3.137 -9.061 -6.124 1.00 0.75 C ATOM 687 CD LYS A 49 -4.540 -9.450 -6.599 1.00 1.16 C ATOM 688 CE LYS A 49 -5.393 -9.866 -5.398 1.00 0.95 C ATOM 689 NZ LYS A 49 -6.824 -9.941 -5.808 1.00 1.87 N ATOM 0 H LYS A 49 -1.427 -5.913 -6.053 1.00 0.34 H new ATOM 0 HA LYS A 49 -0.721 -8.637 -6.248 1.00 0.40 H new ATOM 0 HB2 LYS A 49 -3.040 -6.955 -6.602 1.00 0.47 H new ATOM 0 HB3 LYS A 49 -2.942 -8.006 -8.001 1.00 0.47 H new ATOM 0 HG2 LYS A 49 -2.463 -9.913 -6.211 1.00 0.75 H new ATOM 0 HG3 LYS A 49 -3.163 -8.781 -5.071 1.00 0.75 H new ATOM 0 HD2 LYS A 49 -5.006 -8.610 -7.115 1.00 1.16 H new ATOM 0 HD3 LYS A 49 -4.478 -10.270 -7.315 1.00 1.16 H new ATOM 0 HE2 LYS A 49 -5.061 -10.833 -5.020 1.00 0.95 H new ATOM 0 HE3 LYS A 49 -5.273 -9.148 -4.587 1.00 0.95 H new ATOM 0 HZ1 LYS A 49 -7.404 -10.224 -4.993 1.00 1.87 H new ATOM 0 HZ2 LYS A 49 -7.137 -9.010 -6.149 1.00 1.87 H new ATOM 0 HZ3 LYS A 49 -6.931 -10.642 -6.569 1.00 1.87 H new ATOM 703 N ASN A 50 -0.096 -6.977 -8.962 1.00 0.35 N ATOM 704 CA ASN A 50 0.466 -7.126 -10.340 1.00 0.37 C ATOM 705 C ASN A 50 1.728 -6.272 -10.499 1.00 0.36 C ATOM 706 O ASN A 50 1.931 -5.649 -11.523 1.00 0.47 O ATOM 707 CB ASN A 50 -0.571 -6.659 -11.364 1.00 0.40 C ATOM 708 CG ASN A 50 -1.929 -7.298 -11.057 1.00 0.49 C ATOM 709 OD1 ASN A 50 -2.466 -7.125 -9.982 1.00 1.13 O ATOM 710 ND2 ASN A 50 -2.509 -8.034 -11.965 1.00 1.07 N ATOM 0 H ASN A 50 -0.127 -6.022 -8.605 1.00 0.35 H new ATOM 0 HA ASN A 50 0.716 -8.174 -10.502 1.00 0.37 H new ATOM 0 HB2 ASN A 50 -0.656 -5.573 -11.339 1.00 0.40 H new ATOM 0 HB3 ASN A 50 -0.250 -6.931 -12.370 1.00 0.40 H new ATOM 0 HD21 ASN A 50 -3.414 -8.464 -11.772 1.00 1.07 H new ATOM 0 HD22 ASN A 50 -2.058 -8.179 -12.868 1.00 1.07 H new ATOM 717 N GLY A 51 2.584 -6.237 -9.509 1.00 0.31 N ATOM 718 CA GLY A 51 3.829 -5.415 -9.633 1.00 0.31 C ATOM 719 C GLY A 51 3.462 -3.966 -9.989 1.00 0.36 C ATOM 720 O GLY A 51 2.316 -3.651 -10.243 1.00 0.51 O ATOM 0 H GLY A 51 2.477 -6.737 -8.627 1.00 0.31 H new ATOM 0 HA2 GLY A 51 4.387 -5.439 -8.697 1.00 0.31 H new ATOM 0 HA3 GLY A 51 4.478 -5.835 -10.401 1.00 0.31 H new ATOM 724 N SER A 52 4.423 -3.079 -10.006 1.00 0.35 N ATOM 725 CA SER A 52 4.117 -1.657 -10.342 1.00 0.43 C ATOM 726 C SER A 52 5.414 -0.848 -10.384 1.00 0.38 C ATOM 727 O SER A 52 6.290 -1.026 -9.564 1.00 0.68 O ATOM 728 CB SER A 52 3.173 -1.075 -9.283 1.00 0.71 C ATOM 729 OG SER A 52 3.700 0.149 -8.782 1.00 1.53 O ATOM 0 H SER A 52 5.403 -3.277 -9.803 1.00 0.35 H new ATOM 0 HA SER A 52 3.636 -1.609 -11.319 1.00 0.43 H new ATOM 0 HB2 SER A 52 2.187 -0.906 -9.716 1.00 0.71 H new ATOM 0 HB3 SER A 52 3.045 -1.787 -8.467 1.00 0.71 H new ATOM 0 HG SER A 52 3.000 0.835 -8.792 1.00 1.53 H new ATOM 735 N GLN A 53 5.539 0.041 -11.335 1.00 0.62 N ATOM 736 CA GLN A 53 6.781 0.860 -11.429 1.00 0.80 C ATOM 737 C GLN A 53 6.543 2.057 -12.361 1.00 0.91 C ATOM 738 O GLN A 53 5.480 2.209 -12.931 1.00 1.57 O ATOM 739 CB GLN A 53 7.915 -0.014 -11.981 1.00 1.30 C ATOM 740 CG GLN A 53 7.703 -0.266 -13.478 1.00 2.27 C ATOM 741 CD GLN A 53 8.361 -1.590 -13.872 1.00 2.97 C ATOM 742 OE1 GLN A 53 9.482 -1.861 -13.491 1.00 3.29 O ATOM 743 NE2 GLN A 53 7.706 -2.431 -14.625 1.00 3.73 N ATOM 0 H GLN A 53 4.836 0.234 -12.048 1.00 0.62 H new ATOM 0 HA GLN A 53 7.053 1.231 -10.441 1.00 0.80 H new ATOM 0 HB2 GLN A 53 8.875 0.477 -11.819 1.00 1.30 H new ATOM 0 HB3 GLN A 53 7.947 -0.963 -11.445 1.00 1.30 H new ATOM 0 HG2 GLN A 53 6.637 -0.296 -13.705 1.00 2.27 H new ATOM 0 HG3 GLN A 53 8.130 0.551 -14.059 1.00 2.27 H new ATOM 0 HE21 GLN A 53 6.765 -2.203 -14.945 1.00 3.73 H new ATOM 0 HE22 GLN A 53 8.135 -3.316 -14.894 1.00 3.73 H new ATOM 752 N GLY A 54 7.530 2.900 -12.523 1.00 0.72 N ATOM 753 CA GLY A 54 7.370 4.084 -13.421 1.00 0.75 C ATOM 754 C GLY A 54 6.439 5.112 -12.771 1.00 0.61 C ATOM 755 O GLY A 54 5.915 5.989 -13.429 1.00 0.74 O ATOM 0 H GLY A 54 8.441 2.820 -12.072 1.00 0.72 H new ATOM 0 HA2 GLY A 54 8.342 4.535 -13.618 1.00 0.75 H new ATOM 0 HA3 GLY A 54 6.964 3.770 -14.382 1.00 0.75 H new ATOM 759 N VAL A 55 6.226 5.007 -11.488 1.00 0.46 N ATOM 760 CA VAL A 55 5.326 5.968 -10.791 1.00 0.40 C ATOM 761 C VAL A 55 6.111 6.695 -9.699 1.00 0.40 C ATOM 762 O VAL A 55 6.466 7.850 -9.828 1.00 0.64 O ATOM 763 CB VAL A 55 4.155 5.205 -10.146 1.00 0.38 C ATOM 764 CG1 VAL A 55 2.839 5.709 -10.730 1.00 0.48 C ATOM 765 CG2 VAL A 55 4.279 3.702 -10.426 1.00 0.39 C ATOM 0 H VAL A 55 6.640 4.292 -10.889 1.00 0.46 H new ATOM 0 HA VAL A 55 4.939 6.689 -11.512 1.00 0.40 H new ATOM 0 HB VAL A 55 4.178 5.373 -9.069 1.00 0.38 H new ATOM 0 HG11 VAL A 55 2.009 5.170 -10.274 1.00 0.48 H new ATOM 0 HG12 VAL A 55 2.735 6.775 -10.526 1.00 0.48 H new ATOM 0 HG13 VAL A 55 2.832 5.543 -11.807 1.00 0.48 H new ATOM 0 HG21 VAL A 55 3.444 3.176 -9.964 1.00 0.39 H new ATOM 0 HG22 VAL A 55 4.265 3.530 -11.502 1.00 0.39 H new ATOM 0 HG23 VAL A 55 5.216 3.331 -10.011 1.00 0.39 H new ATOM 775 N TRP A 56 6.373 6.012 -8.625 1.00 0.33 N ATOM 776 CA TRP A 56 7.126 6.617 -7.492 1.00 0.32 C ATOM 777 C TRP A 56 8.635 6.452 -7.717 1.00 0.37 C ATOM 778 O TRP A 56 9.436 6.840 -6.888 1.00 0.68 O ATOM 779 CB TRP A 56 6.718 5.900 -6.201 1.00 0.33 C ATOM 780 CG TRP A 56 5.232 5.952 -6.057 1.00 0.33 C ATOM 781 CD1 TRP A 56 4.365 5.027 -6.537 1.00 0.34 C ATOM 782 CD2 TRP A 56 4.428 6.963 -5.394 1.00 0.35 C ATOM 783 NE1 TRP A 56 3.075 5.436 -6.238 1.00 0.37 N ATOM 784 CE2 TRP A 56 3.066 6.620 -5.526 1.00 0.38 C ATOM 785 CE3 TRP A 56 4.753 8.139 -4.703 1.00 0.37 C ATOM 786 CZ2 TRP A 56 2.056 7.423 -4.991 1.00 0.42 C ATOM 787 CZ3 TRP A 56 3.745 8.948 -4.158 1.00 0.41 C ATOM 788 CH2 TRP A 56 2.398 8.591 -4.305 1.00 0.43 C ATOM 0 H TRP A 56 6.093 5.042 -8.480 1.00 0.33 H new ATOM 0 HA TRP A 56 6.897 7.680 -7.422 1.00 0.32 H new ATOM 0 HB2 TRP A 56 7.057 4.864 -6.224 1.00 0.33 H new ATOM 0 HB3 TRP A 56 7.195 6.373 -5.342 1.00 0.33 H new ATOM 0 HD1 TRP A 56 4.634 4.123 -7.064 1.00 0.34 H new ATOM 0 HE1 TRP A 56 2.235 4.925 -6.510 1.00 0.37 H new ATOM 0 HE3 TRP A 56 5.788 8.424 -4.589 1.00 0.37 H new ATOM 0 HZ2 TRP A 56 1.019 7.143 -5.107 1.00 0.42 H new ATOM 0 HZ3 TRP A 56 4.008 9.849 -3.623 1.00 0.41 H new ATOM 0 HH2 TRP A 56 1.624 9.219 -3.888 1.00 0.43 H new ATOM 799 N GLY A 57 9.032 5.880 -8.826 1.00 0.66 N ATOM 800 CA GLY A 57 10.490 5.696 -9.091 1.00 0.78 C ATOM 801 C GLY A 57 10.698 4.503 -10.033 1.00 0.65 C ATOM 802 O GLY A 57 9.747 3.885 -10.467 1.00 0.79 O ATOM 0 H GLY A 57 8.411 5.534 -9.557 1.00 0.66 H new ATOM 0 HA2 GLY A 57 10.905 6.600 -9.536 1.00 0.78 H new ATOM 0 HA3 GLY A 57 11.021 5.529 -8.154 1.00 0.78 H new ATOM 806 N PRO A 58 11.944 4.217 -10.325 1.00 0.80 N ATOM 807 CA PRO A 58 12.314 3.101 -11.214 1.00 0.96 C ATOM 808 C PRO A 58 12.276 1.762 -10.463 1.00 0.72 C ATOM 809 O PRO A 58 12.555 0.722 -11.027 1.00 1.04 O ATOM 810 CB PRO A 58 13.748 3.440 -11.632 1.00 1.37 C ATOM 811 CG PRO A 58 14.311 4.383 -10.540 1.00 1.46 C ATOM 812 CD PRO A 58 13.098 4.982 -9.804 1.00 1.16 C ATOM 0 HA PRO A 58 11.633 2.991 -12.058 1.00 0.96 H new ATOM 0 HB2 PRO A 58 14.352 2.537 -11.714 1.00 1.37 H new ATOM 0 HB3 PRO A 58 13.764 3.924 -12.609 1.00 1.37 H new ATOM 0 HG2 PRO A 58 14.951 3.835 -9.849 1.00 1.46 H new ATOM 0 HG3 PRO A 58 14.921 5.169 -10.985 1.00 1.46 H new ATOM 0 HD2 PRO A 58 13.194 4.872 -8.724 1.00 1.16 H new ATOM 0 HD3 PRO A 58 12.994 6.048 -10.008 1.00 1.16 H new ATOM 820 N ILE A 59 11.944 1.777 -9.197 1.00 0.69 N ATOM 821 CA ILE A 59 11.902 0.502 -8.421 1.00 0.78 C ATOM 822 C ILE A 59 10.506 -0.132 -8.531 1.00 0.58 C ATOM 823 O ILE A 59 9.537 0.444 -8.085 1.00 0.55 O ATOM 824 CB ILE A 59 12.211 0.792 -6.951 1.00 1.24 C ATOM 825 CG1 ILE A 59 13.532 1.558 -6.850 1.00 1.20 C ATOM 826 CG2 ILE A 59 12.327 -0.526 -6.183 1.00 1.71 C ATOM 827 CD1 ILE A 59 13.769 1.981 -5.399 1.00 1.86 C ATOM 0 H ILE A 59 11.701 2.615 -8.669 1.00 0.69 H new ATOM 0 HA ILE A 59 12.643 -0.188 -8.825 1.00 0.78 H new ATOM 0 HB ILE A 59 11.408 1.392 -6.523 1.00 1.24 H new ATOM 0 HG12 ILE A 59 14.355 0.932 -7.196 1.00 1.20 H new ATOM 0 HG13 ILE A 59 13.506 2.436 -7.496 1.00 1.20 H new ATOM 0 HG21 ILE A 59 12.547 -0.319 -5.136 1.00 1.71 H new ATOM 0 HG22 ILE A 59 11.387 -1.073 -6.255 1.00 1.71 H new ATOM 0 HG23 ILE A 59 13.130 -1.127 -6.610 1.00 1.71 H new ATOM 0 HD11 ILE A 59 14.710 2.526 -5.328 1.00 1.86 H new ATOM 0 HD12 ILE A 59 12.952 2.623 -5.069 1.00 1.86 H new ATOM 0 HD13 ILE A 59 13.814 1.096 -4.765 1.00 1.86 H new ATOM 839 N PRO A 60 10.440 -1.304 -9.123 1.00 0.55 N ATOM 840 CA PRO A 60 9.171 -2.034 -9.298 1.00 0.42 C ATOM 841 C PRO A 60 8.758 -2.736 -8.029 1.00 0.39 C ATOM 842 O PRO A 60 9.384 -2.639 -6.992 1.00 0.58 O ATOM 843 CB PRO A 60 9.478 -3.040 -10.407 1.00 0.52 C ATOM 844 CG PRO A 60 11.014 -3.233 -10.406 1.00 0.69 C ATOM 845 CD PRO A 60 11.614 -2.012 -9.680 1.00 0.71 C ATOM 0 HA PRO A 60 8.341 -1.372 -9.545 1.00 0.42 H new ATOM 0 HB2 PRO A 60 8.967 -3.986 -10.226 1.00 0.52 H new ATOM 0 HB3 PRO A 60 9.133 -2.671 -11.373 1.00 0.52 H new ATOM 0 HG2 PRO A 60 11.287 -4.158 -9.898 1.00 0.69 H new ATOM 0 HG3 PRO A 60 11.396 -3.304 -11.425 1.00 0.69 H new ATOM 0 HD2 PRO A 60 12.305 -2.317 -8.894 1.00 0.71 H new ATOM 0 HD3 PRO A 60 12.173 -1.376 -10.367 1.00 0.71 H new ATOM 853 N HIS A 61 7.648 -3.378 -8.116 1.00 0.28 N ATOM 854 CA HIS A 61 7.063 -4.045 -6.945 1.00 0.26 C ATOM 855 C HIS A 61 7.077 -5.565 -7.086 1.00 0.27 C ATOM 856 O HIS A 61 6.899 -6.082 -8.171 1.00 0.30 O ATOM 857 CB HIS A 61 5.638 -3.547 -6.885 1.00 0.26 C ATOM 858 CG HIS A 61 5.294 -3.281 -5.458 1.00 0.23 C ATOM 859 ND1 HIS A 61 4.920 -4.300 -4.557 1.00 0.22 N ATOM 860 CD2 HIS A 61 5.376 -2.138 -4.720 1.00 0.22 C ATOM 861 CE1 HIS A 61 4.803 -3.734 -3.358 1.00 0.21 C ATOM 862 NE2 HIS A 61 5.073 -2.444 -3.421 1.00 0.20 N ATOM 0 H HIS A 61 7.105 -3.472 -8.974 1.00 0.28 H new ATOM 0 HA HIS A 61 7.632 -3.820 -6.043 1.00 0.26 H new ATOM 0 HB2 HIS A 61 5.528 -2.639 -7.478 1.00 0.26 H new ATOM 0 HB3 HIS A 61 4.959 -4.288 -7.308 1.00 0.26 H new ATOM 0 HD1 HIS A 61 4.768 -5.283 -4.782 1.00 0.22 H new ATOM 0 HD2 HIS A 61 5.635 -1.159 -5.096 1.00 0.22 H new ATOM 0 HE1 HIS A 61 4.525 -4.259 -2.456 1.00 0.21 H new ATOM 870 N PRO A 62 7.265 -6.248 -5.975 1.00 0.27 N ATOM 871 CA PRO A 62 7.274 -7.727 -5.963 1.00 0.29 C ATOM 872 C PRO A 62 5.858 -8.267 -6.200 1.00 0.31 C ATOM 873 O PRO A 62 4.909 -7.509 -6.223 1.00 0.31 O ATOM 874 CB PRO A 62 7.733 -8.067 -4.540 1.00 0.30 C ATOM 875 CG PRO A 62 7.394 -6.825 -3.690 1.00 0.28 C ATOM 876 CD PRO A 62 7.496 -5.638 -4.628 1.00 0.26 C ATOM 0 HA PRO A 62 7.910 -8.158 -6.736 1.00 0.29 H new ATOM 0 HB2 PRO A 62 7.221 -8.952 -4.163 1.00 0.30 H new ATOM 0 HB3 PRO A 62 8.801 -8.281 -4.513 1.00 0.30 H new ATOM 0 HG2 PRO A 62 6.393 -6.903 -3.267 1.00 0.28 H new ATOM 0 HG3 PRO A 62 8.086 -6.723 -2.854 1.00 0.28 H new ATOM 0 HD2 PRO A 62 6.751 -4.877 -4.397 1.00 0.26 H new ATOM 0 HD3 PRO A 62 8.472 -5.158 -4.565 1.00 0.26 H new ATOM 884 N PRO A 63 5.752 -9.565 -6.338 1.00 0.33 N ATOM 885 CA PRO A 63 4.455 -10.228 -6.529 1.00 0.37 C ATOM 886 C PRO A 63 3.786 -10.365 -5.159 1.00 0.36 C ATOM 887 O PRO A 63 4.140 -11.218 -4.368 1.00 0.45 O ATOM 888 CB PRO A 63 4.829 -11.597 -7.102 1.00 0.41 C ATOM 889 CG PRO A 63 6.296 -11.859 -6.679 1.00 0.41 C ATOM 890 CD PRO A 63 6.907 -10.489 -6.327 1.00 0.36 C ATOM 0 HA PRO A 63 3.763 -9.694 -7.181 1.00 0.37 H new ATOM 0 HB2 PRO A 63 4.168 -12.374 -6.716 1.00 0.41 H new ATOM 0 HB3 PRO A 63 4.730 -11.604 -8.187 1.00 0.41 H new ATOM 0 HG2 PRO A 63 6.337 -12.533 -5.823 1.00 0.41 H new ATOM 0 HG3 PRO A 63 6.852 -12.335 -7.486 1.00 0.41 H new ATOM 0 HD2 PRO A 63 7.393 -10.508 -5.351 1.00 0.36 H new ATOM 0 HD3 PRO A 63 7.663 -10.191 -7.054 1.00 0.36 H new ATOM 898 N ASN A 64 2.852 -9.509 -4.860 1.00 0.39 N ATOM 899 CA ASN A 64 2.188 -9.555 -3.522 1.00 0.39 C ATOM 900 C ASN A 64 0.691 -9.836 -3.710 1.00 0.55 C ATOM 901 O ASN A 64 -0.110 -8.923 -3.716 1.00 0.84 O ATOM 902 CB ASN A 64 2.383 -8.196 -2.823 1.00 0.39 C ATOM 903 CG ASN A 64 3.186 -7.277 -3.749 1.00 1.11 C ATOM 904 OD1 ASN A 64 2.630 -6.467 -4.456 1.00 2.25 O ATOM 905 ND2 ASN A 64 4.479 -7.374 -3.775 1.00 0.73 N ATOM 0 H ASN A 64 2.516 -8.776 -5.484 1.00 0.39 H new ATOM 0 HA ASN A 64 2.626 -10.345 -2.912 1.00 0.39 H new ATOM 0 HB2 ASN A 64 1.417 -7.748 -2.592 1.00 0.39 H new ATOM 0 HB3 ASN A 64 2.907 -8.330 -1.877 1.00 0.39 H new ATOM 0 HD21 ASN A 64 5.024 -6.769 -4.390 1.00 0.73 H new ATOM 0 HD22 ASN A 64 4.951 -8.055 -3.181 1.00 0.73 H new ATOM 912 N PRO A 65 0.357 -11.097 -3.865 1.00 0.78 N ATOM 913 CA PRO A 65 -1.038 -11.525 -4.063 1.00 0.97 C ATOM 914 C PRO A 65 -1.799 -11.516 -2.735 1.00 0.57 C ATOM 915 O PRO A 65 -1.424 -12.179 -1.788 1.00 0.84 O ATOM 916 CB PRO A 65 -0.905 -12.951 -4.604 1.00 1.55 C ATOM 917 CG PRO A 65 0.487 -13.459 -4.159 1.00 1.70 C ATOM 918 CD PRO A 65 1.334 -12.209 -3.857 1.00 1.22 C ATOM 0 HA PRO A 65 -1.593 -10.869 -4.733 1.00 0.97 H new ATOM 0 HB2 PRO A 65 -1.696 -13.591 -4.211 1.00 1.55 H new ATOM 0 HB3 PRO A 65 -0.994 -12.964 -5.690 1.00 1.55 H new ATOM 0 HG2 PRO A 65 0.404 -14.094 -3.277 1.00 1.70 H new ATOM 0 HG3 PRO A 65 0.949 -14.060 -4.942 1.00 1.70 H new ATOM 0 HD2 PRO A 65 1.836 -12.291 -2.893 1.00 1.22 H new ATOM 0 HD3 PRO A 65 2.110 -12.063 -4.608 1.00 1.22 H new ATOM 926 N VAL A 66 -2.869 -10.771 -2.664 1.00 0.50 N ATOM 927 CA VAL A 66 -3.665 -10.717 -1.404 1.00 0.67 C ATOM 928 C VAL A 66 -5.127 -11.019 -1.727 1.00 0.75 C ATOM 929 O VAL A 66 -5.564 -10.911 -2.856 1.00 0.78 O ATOM 930 CB VAL A 66 -3.527 -9.323 -0.760 1.00 1.02 C ATOM 931 CG1 VAL A 66 -3.442 -8.249 -1.847 1.00 1.64 C ATOM 932 CG2 VAL A 66 -4.721 -9.014 0.155 1.00 1.83 C ATOM 0 H VAL A 66 -3.227 -10.196 -3.426 1.00 0.50 H new ATOM 0 HA VAL A 66 -3.295 -11.459 -0.697 1.00 0.67 H new ATOM 0 HB VAL A 66 -2.616 -9.322 -0.162 1.00 1.02 H new ATOM 0 HG11 VAL A 66 -3.345 -7.268 -1.382 1.00 1.64 H new ATOM 0 HG12 VAL A 66 -2.574 -8.439 -2.479 1.00 1.64 H new ATOM 0 HG13 VAL A 66 -4.346 -8.274 -2.455 1.00 1.64 H new ATOM 0 HG21 VAL A 66 -4.596 -8.025 0.595 1.00 1.83 H new ATOM 0 HG22 VAL A 66 -5.642 -9.038 -0.428 1.00 1.83 H new ATOM 0 HG23 VAL A 66 -4.774 -9.760 0.948 1.00 1.83 H new ATOM 942 N THR A 67 -5.881 -11.398 -0.737 1.00 0.84 N ATOM 943 CA THR A 67 -7.319 -11.712 -0.968 1.00 0.94 C ATOM 944 C THR A 67 -8.117 -10.409 -1.029 1.00 0.89 C ATOM 945 O THR A 67 -7.829 -9.461 -0.325 1.00 0.90 O ATOM 946 CB THR A 67 -7.843 -12.579 0.178 1.00 1.03 C ATOM 947 OG1 THR A 67 -7.384 -12.054 1.416 1.00 1.15 O ATOM 948 CG2 THR A 67 -7.336 -14.012 0.010 1.00 1.34 C ATOM 0 H THR A 67 -5.564 -11.505 0.227 1.00 0.84 H new ATOM 0 HA THR A 67 -7.429 -12.252 -1.909 1.00 0.94 H new ATOM 0 HB THR A 67 -8.933 -12.578 0.165 1.00 1.03 H new ATOM 0 HG1 THR A 67 -7.721 -12.608 2.151 1.00 1.15 H new ATOM 0 HG21 THR A 67 -7.710 -14.629 0.827 1.00 1.34 H new ATOM 0 HG22 THR A 67 -7.690 -14.414 -0.939 1.00 1.34 H new ATOM 0 HG23 THR A 67 -6.246 -14.016 0.022 1.00 1.34 H new ATOM 956 N GLU A 68 -9.117 -10.354 -1.870 1.00 0.88 N ATOM 957 CA GLU A 68 -9.938 -9.111 -1.985 1.00 0.89 C ATOM 958 C GLU A 68 -10.411 -8.671 -0.598 1.00 0.88 C ATOM 959 O GLU A 68 -10.613 -7.499 -0.344 1.00 0.90 O ATOM 960 CB GLU A 68 -11.151 -9.382 -2.877 1.00 0.97 C ATOM 961 CG GLU A 68 -10.684 -9.960 -4.214 1.00 1.64 C ATOM 962 CD GLU A 68 -11.721 -9.651 -5.295 1.00 2.23 C ATOM 963 OE1 GLU A 68 -12.900 -9.674 -4.981 1.00 2.68 O ATOM 964 OE2 GLU A 68 -11.320 -9.398 -6.418 1.00 2.93 O ATOM 0 H GLU A 68 -9.401 -11.118 -2.483 1.00 0.88 H new ATOM 0 HA GLU A 68 -9.332 -8.319 -2.424 1.00 0.89 H new ATOM 0 HB2 GLU A 68 -11.829 -10.079 -2.385 1.00 0.97 H new ATOM 0 HB3 GLU A 68 -11.707 -8.459 -3.042 1.00 0.97 H new ATOM 0 HG2 GLU A 68 -9.719 -9.534 -4.489 1.00 1.64 H new ATOM 0 HG3 GLU A 68 -10.544 -11.037 -4.127 1.00 1.64 H new ATOM 971 N GLU A 69 -10.584 -9.600 0.303 1.00 0.90 N ATOM 972 CA GLU A 69 -11.035 -9.234 1.675 1.00 0.94 C ATOM 973 C GLU A 69 -9.905 -8.494 2.392 1.00 0.85 C ATOM 974 O GLU A 69 -10.101 -7.431 2.950 1.00 0.79 O ATOM 975 CB GLU A 69 -11.391 -10.504 2.453 1.00 1.04 C ATOM 976 CG GLU A 69 -12.095 -10.124 3.757 1.00 1.18 C ATOM 977 CD GLU A 69 -12.561 -11.392 4.474 1.00 1.76 C ATOM 978 OE1 GLU A 69 -13.326 -12.136 3.882 1.00 2.38 O ATOM 979 OE2 GLU A 69 -12.146 -11.598 5.603 1.00 2.37 O ATOM 0 H GLU A 69 -10.432 -10.597 0.148 1.00 0.90 H new ATOM 0 HA GLU A 69 -11.914 -8.592 1.614 1.00 0.94 H new ATOM 0 HB2 GLU A 69 -12.038 -11.143 1.851 1.00 1.04 H new ATOM 0 HB3 GLU A 69 -10.489 -11.076 2.668 1.00 1.04 H new ATOM 0 HG2 GLU A 69 -11.417 -9.560 4.397 1.00 1.18 H new ATOM 0 HG3 GLU A 69 -12.947 -9.478 3.547 1.00 1.18 H new ATOM 986 N GLU A 70 -8.721 -9.047 2.375 1.00 0.89 N ATOM 987 CA GLU A 70 -7.573 -8.378 3.049 1.00 0.84 C ATOM 988 C GLU A 70 -7.161 -7.144 2.245 1.00 0.79 C ATOM 989 O GLU A 70 -6.844 -6.109 2.798 1.00 0.78 O ATOM 990 CB GLU A 70 -6.394 -9.351 3.133 1.00 0.90 C ATOM 991 CG GLU A 70 -6.466 -10.128 4.449 1.00 1.16 C ATOM 992 CD GLU A 70 -5.157 -10.892 4.662 1.00 1.64 C ATOM 993 OE1 GLU A 70 -4.886 -11.791 3.884 1.00 2.17 O ATOM 994 OE2 GLU A 70 -4.449 -10.564 5.600 1.00 2.29 O ATOM 0 H GLU A 70 -8.500 -9.934 1.923 1.00 0.89 H new ATOM 0 HA GLU A 70 -7.866 -8.076 4.054 1.00 0.84 H new ATOM 0 HB2 GLU A 70 -6.417 -10.041 2.289 1.00 0.90 H new ATOM 0 HB3 GLU A 70 -5.453 -8.805 3.072 1.00 0.90 H new ATOM 0 HG2 GLU A 70 -6.639 -9.443 5.279 1.00 1.16 H new ATOM 0 HG3 GLU A 70 -7.306 -10.823 4.428 1.00 1.16 H new ATOM 1001 N ALA A 71 -7.168 -7.244 0.941 1.00 0.82 N ATOM 1002 CA ALA A 71 -6.781 -6.076 0.100 1.00 0.84 C ATOM 1003 C ALA A 71 -7.780 -4.940 0.323 1.00 0.85 C ATOM 1004 O ALA A 71 -7.430 -3.776 0.292 1.00 0.90 O ATOM 1005 CB ALA A 71 -6.790 -6.483 -1.375 1.00 0.93 C ATOM 0 H ALA A 71 -7.425 -8.085 0.424 1.00 0.82 H new ATOM 0 HA ALA A 71 -5.781 -5.742 0.376 1.00 0.84 H new ATOM 0 HB1 ALA A 71 -6.507 -5.629 -1.990 1.00 0.93 H new ATOM 0 HB2 ALA A 71 -6.080 -7.295 -1.533 1.00 0.93 H new ATOM 0 HB3 ALA A 71 -7.790 -6.816 -1.654 1.00 0.93 H new ATOM 1011 N LYS A 72 -9.023 -5.271 0.551 1.00 0.83 N ATOM 1012 CA LYS A 72 -10.049 -4.215 0.782 1.00 0.87 C ATOM 1013 C LYS A 72 -9.812 -3.572 2.148 1.00 0.81 C ATOM 1014 O LYS A 72 -9.810 -2.364 2.282 1.00 0.85 O ATOM 1015 CB LYS A 72 -11.444 -4.843 0.747 1.00 0.93 C ATOM 1016 CG LYS A 72 -12.001 -4.772 -0.676 1.00 1.06 C ATOM 1017 CD LYS A 72 -13.497 -5.087 -0.655 1.00 1.49 C ATOM 1018 CE LYS A 72 -13.977 -5.380 -2.078 1.00 1.95 C ATOM 1019 NZ LYS A 72 -13.602 -4.248 -2.971 1.00 2.67 N ATOM 0 H LYS A 72 -9.372 -6.229 0.587 1.00 0.83 H new ATOM 0 HA LYS A 72 -9.975 -3.456 0.003 1.00 0.87 H new ATOM 0 HB2 LYS A 72 -11.396 -5.880 1.078 1.00 0.93 H new ATOM 0 HB3 LYS A 72 -12.107 -4.319 1.435 1.00 0.93 H new ATOM 0 HG2 LYS A 72 -11.833 -3.779 -1.094 1.00 1.06 H new ATOM 0 HG3 LYS A 72 -11.478 -5.481 -1.318 1.00 1.06 H new ATOM 0 HD2 LYS A 72 -13.690 -5.945 -0.011 1.00 1.49 H new ATOM 0 HD3 LYS A 72 -14.051 -4.245 -0.239 1.00 1.49 H new ATOM 0 HE2 LYS A 72 -13.531 -6.306 -2.440 1.00 1.95 H new ATOM 0 HE3 LYS A 72 -15.058 -5.522 -2.087 1.00 1.95 H new ATOM 0 HZ1 LYS A 72 -14.172 -4.288 -3.840 1.00 2.67 H new ATOM 0 HZ2 LYS A 72 -13.779 -3.347 -2.482 1.00 2.67 H new ATOM 0 HZ3 LYS A 72 -12.593 -4.318 -3.215 1.00 2.67 H new ATOM 1033 N ILE A 73 -9.609 -4.368 3.163 1.00 0.76 N ATOM 1034 CA ILE A 73 -9.370 -3.798 4.518 1.00 0.74 C ATOM 1035 C ILE A 73 -8.037 -3.053 4.524 1.00 0.64 C ATOM 1036 O ILE A 73 -7.938 -1.939 5.002 1.00 0.65 O ATOM 1037 CB ILE A 73 -9.339 -4.930 5.549 1.00 0.75 C ATOM 1038 CG1 ILE A 73 -10.683 -5.670 5.540 1.00 0.89 C ATOM 1039 CG2 ILE A 73 -9.082 -4.354 6.945 1.00 0.79 C ATOM 1040 CD1 ILE A 73 -11.814 -4.701 5.897 1.00 1.70 C ATOM 0 H ILE A 73 -9.599 -5.387 3.112 1.00 0.76 H new ATOM 0 HA ILE A 73 -10.171 -3.104 4.773 1.00 0.74 H new ATOM 0 HB ILE A 73 -8.539 -5.625 5.294 1.00 0.75 H new ATOM 0 HG12 ILE A 73 -10.862 -6.105 4.557 1.00 0.89 H new ATOM 0 HG13 ILE A 73 -10.659 -6.494 6.253 1.00 0.89 H new ATOM 0 HG21 ILE A 73 -9.061 -5.164 7.674 1.00 0.79 H new ATOM 0 HG22 ILE A 73 -8.124 -3.833 6.953 1.00 0.79 H new ATOM 0 HG23 ILE A 73 -9.877 -3.655 7.202 1.00 0.79 H new ATOM 0 HD11 ILE A 73 -12.765 -5.233 5.889 1.00 1.70 H new ATOM 0 HD12 ILE A 73 -11.639 -4.287 6.890 1.00 1.70 H new ATOM 0 HD13 ILE A 73 -11.844 -3.892 5.167 1.00 1.70 H new ATOM 1052 N LEU A 74 -7.016 -3.655 3.988 1.00 0.59 N ATOM 1053 CA LEU A 74 -5.688 -2.983 3.949 1.00 0.52 C ATOM 1054 C LEU A 74 -5.788 -1.727 3.087 1.00 0.58 C ATOM 1055 O LEU A 74 -5.065 -0.774 3.282 1.00 0.57 O ATOM 1056 CB LEU A 74 -4.652 -3.930 3.342 1.00 0.51 C ATOM 1057 CG LEU A 74 -3.918 -4.667 4.461 1.00 0.60 C ATOM 1058 CD1 LEU A 74 -3.338 -5.974 3.918 1.00 1.46 C ATOM 1059 CD2 LEU A 74 -2.784 -3.788 4.992 1.00 1.42 C ATOM 0 H LEU A 74 -7.042 -4.587 3.573 1.00 0.59 H new ATOM 0 HA LEU A 74 -5.385 -2.715 4.961 1.00 0.52 H new ATOM 0 HB2 LEU A 74 -5.141 -4.645 2.681 1.00 0.51 H new ATOM 0 HB3 LEU A 74 -3.942 -3.368 2.735 1.00 0.51 H new ATOM 0 HG LEU A 74 -4.616 -4.888 5.269 1.00 0.60 H new ATOM 0 HD11 LEU A 74 -2.814 -6.499 4.717 1.00 1.46 H new ATOM 0 HD12 LEU A 74 -4.145 -6.601 3.540 1.00 1.46 H new ATOM 0 HD13 LEU A 74 -2.640 -5.754 3.110 1.00 1.46 H new ATOM 0 HD21 LEU A 74 -2.260 -4.313 5.790 1.00 1.42 H new ATOM 0 HD22 LEU A 74 -2.086 -3.567 4.184 1.00 1.42 H new ATOM 0 HD23 LEU A 74 -3.197 -2.857 5.380 1.00 1.42 H new ATOM 1071 N ALA A 75 -6.682 -1.717 2.138 1.00 0.69 N ATOM 1072 CA ALA A 75 -6.826 -0.516 1.267 1.00 0.81 C ATOM 1073 C ALA A 75 -7.637 0.549 2.007 1.00 0.83 C ATOM 1074 O ALA A 75 -7.531 1.727 1.726 1.00 0.91 O ATOM 1075 CB ALA A 75 -7.543 -0.902 -0.028 1.00 0.92 C ATOM 0 H ALA A 75 -7.318 -2.486 1.928 1.00 0.69 H new ATOM 0 HA ALA A 75 -5.840 -0.120 1.025 1.00 0.81 H new ATOM 0 HB1 ALA A 75 -7.647 -0.022 -0.663 1.00 0.92 H new ATOM 0 HB2 ALA A 75 -6.963 -1.661 -0.553 1.00 0.92 H new ATOM 0 HB3 ALA A 75 -8.531 -1.298 0.207 1.00 0.92 H new ATOM 1081 N GLU A 76 -8.434 0.148 2.961 1.00 0.80 N ATOM 1082 CA GLU A 76 -9.234 1.143 3.725 1.00 0.86 C ATOM 1083 C GLU A 76 -8.345 1.781 4.789 1.00 0.80 C ATOM 1084 O GLU A 76 -8.361 2.981 4.984 1.00 0.86 O ATOM 1085 CB GLU A 76 -10.420 0.445 4.392 1.00 0.88 C ATOM 1086 CG GLU A 76 -11.445 0.052 3.326 1.00 0.98 C ATOM 1087 CD GLU A 76 -12.521 -0.836 3.955 1.00 1.11 C ATOM 1088 OE1 GLU A 76 -13.498 -0.293 4.442 1.00 1.46 O ATOM 1089 OE2 GLU A 76 -12.349 -2.043 3.937 1.00 1.71 O ATOM 0 H GLU A 76 -8.564 -0.824 3.242 1.00 0.80 H new ATOM 0 HA GLU A 76 -9.609 1.913 3.050 1.00 0.86 H new ATOM 0 HB2 GLU A 76 -10.080 -0.441 4.929 1.00 0.88 H new ATOM 0 HB3 GLU A 76 -10.879 1.106 5.127 1.00 0.88 H new ATOM 0 HG2 GLU A 76 -11.900 0.945 2.897 1.00 0.98 H new ATOM 0 HG3 GLU A 76 -10.952 -0.478 2.510 1.00 0.98 H new ATOM 1096 N TRP A 77 -7.558 0.993 5.471 1.00 0.69 N ATOM 1097 CA TRP A 77 -6.660 1.565 6.509 1.00 0.65 C ATOM 1098 C TRP A 77 -5.584 2.407 5.819 1.00 0.67 C ATOM 1099 O TRP A 77 -5.168 3.428 6.325 1.00 0.72 O ATOM 1100 CB TRP A 77 -6.014 0.437 7.319 1.00 0.57 C ATOM 1101 CG TRP A 77 -5.015 1.022 8.266 1.00 0.53 C ATOM 1102 CD1 TRP A 77 -5.287 1.502 9.501 1.00 0.61 C ATOM 1103 CD2 TRP A 77 -3.593 1.206 8.059 1.00 0.45 C ATOM 1104 NE1 TRP A 77 -4.111 1.970 10.064 1.00 0.59 N ATOM 1105 CE2 TRP A 77 -3.037 1.807 9.210 1.00 0.50 C ATOM 1106 CE3 TRP A 77 -2.743 0.907 6.987 1.00 0.38 C ATOM 1107 CZ2 TRP A 77 -1.676 2.105 9.292 1.00 0.49 C ATOM 1108 CZ3 TRP A 77 -1.372 1.202 7.063 1.00 0.36 C ATOM 1109 CH2 TRP A 77 -0.840 1.800 8.213 1.00 0.42 C ATOM 0 H TRP A 77 -7.500 -0.018 5.353 1.00 0.69 H new ATOM 0 HA TRP A 77 -7.233 2.193 7.191 1.00 0.65 H new ATOM 0 HB2 TRP A 77 -6.776 -0.114 7.870 1.00 0.57 H new ATOM 0 HB3 TRP A 77 -5.527 -0.274 6.651 1.00 0.57 H new ATOM 0 HD1 TRP A 77 -6.260 1.518 9.970 1.00 0.61 H new ATOM 0 HE1 TRP A 77 -4.046 2.384 10.994 1.00 0.59 H new ATOM 0 HE3 TRP A 77 -3.144 0.447 6.096 1.00 0.38 H new ATOM 0 HZ2 TRP A 77 -1.272 2.567 10.181 1.00 0.49 H new ATOM 0 HZ3 TRP A 77 -0.725 0.967 6.231 1.00 0.36 H new ATOM 0 HH2 TRP A 77 0.215 2.025 8.266 1.00 0.42 H new ATOM 1120 N VAL A 78 -5.128 1.987 4.670 1.00 0.68 N ATOM 1121 CA VAL A 78 -4.083 2.768 3.953 1.00 0.75 C ATOM 1122 C VAL A 78 -4.663 4.094 3.451 1.00 0.90 C ATOM 1123 O VAL A 78 -4.053 5.135 3.598 1.00 0.97 O ATOM 1124 CB VAL A 78 -3.546 1.967 2.762 1.00 0.77 C ATOM 1125 CG1 VAL A 78 -2.852 0.696 3.250 1.00 0.69 C ATOM 1126 CG2 VAL A 78 -4.673 1.598 1.807 1.00 0.83 C ATOM 0 H VAL A 78 -5.435 1.137 4.198 1.00 0.68 H new ATOM 0 HA VAL A 78 -3.268 2.971 4.648 1.00 0.75 H new ATOM 0 HB VAL A 78 -2.826 2.590 2.231 1.00 0.77 H new ATOM 0 HG11 VAL A 78 -2.475 0.136 2.394 1.00 0.69 H new ATOM 0 HG12 VAL A 78 -2.021 0.963 3.903 1.00 0.69 H new ATOM 0 HG13 VAL A 78 -3.564 0.081 3.801 1.00 0.69 H new ATOM 0 HG21 VAL A 78 -4.269 1.030 0.969 1.00 0.83 H new ATOM 0 HG22 VAL A 78 -5.412 0.993 2.333 1.00 0.83 H new ATOM 0 HG23 VAL A 78 -5.146 2.506 1.435 1.00 0.83 H new ATOM 1136 N LEU A 79 -5.828 4.075 2.855 1.00 0.96 N ATOM 1137 CA LEU A 79 -6.417 5.341 2.348 1.00 1.12 C ATOM 1138 C LEU A 79 -6.941 6.168 3.521 1.00 1.14 C ATOM 1139 O LEU A 79 -6.976 7.382 3.471 1.00 1.27 O ATOM 1140 CB LEU A 79 -7.554 5.020 1.373 1.00 1.22 C ATOM 1141 CG LEU A 79 -8.686 4.259 2.076 1.00 1.36 C ATOM 1142 CD1 LEU A 79 -9.598 5.247 2.813 1.00 1.94 C ATOM 1143 CD2 LEU A 79 -9.507 3.499 1.023 1.00 1.98 C ATOM 0 H LEU A 79 -6.391 3.239 2.700 1.00 0.96 H new ATOM 0 HA LEU A 79 -5.654 5.918 1.825 1.00 1.12 H new ATOM 0 HB2 LEU A 79 -7.943 5.944 0.946 1.00 1.22 H new ATOM 0 HB3 LEU A 79 -7.170 4.424 0.545 1.00 1.22 H new ATOM 0 HG LEU A 79 -8.261 3.559 2.795 1.00 1.36 H new ATOM 0 HD11 LEU A 79 -10.400 4.701 3.310 1.00 1.94 H new ATOM 0 HD12 LEU A 79 -9.017 5.794 3.555 1.00 1.94 H new ATOM 0 HD13 LEU A 79 -10.027 5.949 2.098 1.00 1.94 H new ATOM 0 HD21 LEU A 79 -10.314 2.955 1.514 1.00 1.98 H new ATOM 0 HD22 LEU A 79 -9.928 4.207 0.309 1.00 1.98 H new ATOM 0 HD23 LEU A 79 -8.862 2.795 0.498 1.00 1.98 H new ATOM 1155 N SER A 80 -7.347 5.520 4.576 1.00 1.08 N ATOM 1156 CA SER A 80 -7.868 6.264 5.756 1.00 1.16 C ATOM 1157 C SER A 80 -6.698 6.713 6.636 1.00 1.21 C ATOM 1158 O SER A 80 -6.724 7.780 7.214 1.00 1.61 O ATOM 1159 CB SER A 80 -8.794 5.354 6.564 1.00 1.24 C ATOM 1160 OG SER A 80 -9.641 6.152 7.380 1.00 1.81 O ATOM 0 H SER A 80 -7.341 4.505 4.672 1.00 1.08 H new ATOM 0 HA SER A 80 -8.423 7.139 5.417 1.00 1.16 H new ATOM 0 HB2 SER A 80 -9.392 4.737 5.894 1.00 1.24 H new ATOM 0 HB3 SER A 80 -8.207 4.676 7.183 1.00 1.24 H new ATOM 0 HG SER A 80 -10.237 5.572 7.898 1.00 1.81 H new ATOM 1166 N LEU A 81 -5.672 5.904 6.735 1.00 1.04 N ATOM 1167 CA LEU A 81 -4.491 6.266 7.572 1.00 1.15 C ATOM 1168 C LEU A 81 -4.944 6.699 8.974 1.00 1.71 C ATOM 1169 O LEU A 81 -5.042 5.890 9.877 1.00 2.20 O ATOM 1170 CB LEU A 81 -3.717 7.396 6.892 1.00 1.24 C ATOM 1171 CG LEU A 81 -2.504 6.815 6.163 1.00 1.15 C ATOM 1172 CD1 LEU A 81 -1.963 7.842 5.168 1.00 1.63 C ATOM 1173 CD2 LEU A 81 -1.416 6.470 7.181 1.00 1.37 C ATOM 0 H LEU A 81 -5.604 5.001 6.267 1.00 1.04 H new ATOM 0 HA LEU A 81 -3.842 5.396 7.676 1.00 1.15 H new ATOM 0 HB2 LEU A 81 -4.362 7.920 6.187 1.00 1.24 H new ATOM 0 HB3 LEU A 81 -3.394 8.127 7.633 1.00 1.24 H new ATOM 0 HG LEU A 81 -2.801 5.914 5.627 1.00 1.15 H new ATOM 0 HD11 LEU A 81 -1.099 7.426 4.650 1.00 1.63 H new ATOM 0 HD12 LEU A 81 -2.738 8.088 4.442 1.00 1.63 H new ATOM 0 HD13 LEU A 81 -1.666 8.745 5.702 1.00 1.63 H new ATOM 0 HD21 LEU A 81 -0.551 6.056 6.663 1.00 1.37 H new ATOM 0 HD22 LEU A 81 -1.120 7.372 7.717 1.00 1.37 H new ATOM 0 HD23 LEU A 81 -1.800 5.736 7.889 1.00 1.37 H new ATOM 1185 N LYS A 82 -5.223 7.961 9.166 1.00 2.15 N ATOM 1186 CA LYS A 82 -5.669 8.434 10.508 1.00 2.78 C ATOM 1187 C LYS A 82 -6.263 9.838 10.382 1.00 3.45 C ATOM 1188 O LYS A 82 -5.571 10.710 9.884 1.00 4.02 O ATOM 1189 CB LYS A 82 -4.472 8.469 11.460 1.00 3.21 C ATOM 1190 CG LYS A 82 -4.959 8.756 12.882 1.00 3.92 C ATOM 1191 CD LYS A 82 -5.650 7.513 13.447 1.00 4.50 C ATOM 1192 CE LYS A 82 -6.827 7.938 14.327 1.00 5.19 C ATOM 1193 NZ LYS A 82 -6.310 8.540 15.588 1.00 5.82 N ATOM 1194 OXT LYS A 82 -7.400 10.017 10.787 1.00 3.90 O ATOM 0 H LYS A 82 -5.161 8.685 8.450 1.00 2.15 H new ATOM 0 HA LYS A 82 -6.425 7.754 10.901 1.00 2.78 H new ATOM 0 HB2 LYS A 82 -3.943 7.517 11.431 1.00 3.21 H new ATOM 0 HB3 LYS A 82 -3.765 9.236 11.144 1.00 3.21 H new ATOM 0 HG2 LYS A 82 -4.118 9.037 13.516 1.00 3.92 H new ATOM 0 HG3 LYS A 82 -5.650 9.599 12.878 1.00 3.92 H new ATOM 0 HD2 LYS A 82 -6.001 6.878 12.634 1.00 4.50 H new ATOM 0 HD3 LYS A 82 -4.942 6.923 14.029 1.00 4.50 H new ATOM 0 HE2 LYS A 82 -7.451 8.658 13.797 1.00 5.19 H new ATOM 0 HE3 LYS A 82 -7.456 7.077 14.553 1.00 5.19 H new ATOM 0 HZ1 LYS A 82 -7.109 8.798 16.202 1.00 5.82 H new ATOM 0 HZ2 LYS A 82 -5.705 7.851 16.079 1.00 5.82 H new ATOM 0 HZ3 LYS A 82 -5.756 9.391 15.365 1.00 5.82 H new TER 1208 LYS A 82 HETATM 1209 FE HEC A 83 5.081 -1.186 -1.971 1.00 0.19 FE HETATM 1210 CHA HEC A 83 4.713 1.397 -4.110 1.00 0.22 C HETATM 1211 CHB HEC A 83 1.724 -1.436 -1.672 1.00 0.23 C HETATM 1212 CHC HEC A 83 5.451 -3.892 0.001 1.00 0.20 C HETATM 1213 CHD HEC A 83 8.440 -0.982 -2.314 1.00 0.19 C HETATM 1214 NA HEC A 83 3.535 -0.205 -2.721 1.00 0.21 N HETATM 1215 C1A HEC A 83 3.561 0.843 -3.597 1.00 0.22 C HETATM 1216 C2A HEC A 83 2.282 1.256 -3.899 1.00 0.24 C HETATM 1217 C3A HEC A 83 1.427 0.451 -3.196 1.00 0.24 C HETATM 1218 C4A HEC A 83 2.209 -0.435 -2.488 1.00 0.22 C HETATM 1219 CMA HEC A 83 -0.093 0.512 -3.205 1.00 0.26 C HETATM 1220 CAA HEC A 83 1.893 2.383 -4.833 1.00 0.27 C HETATM 1221 CBA HEC A 83 2.429 2.093 -6.237 1.00 0.28 C HETATM 1222 CGA HEC A 83 1.882 3.136 -7.209 1.00 0.32 C HETATM 1223 O1A HEC A 83 2.206 3.125 -8.370 1.00 0.35 O HETATM 1224 O2A HEC A 83 1.077 3.964 -6.834 1.00 0.33 O HETATM 1225 NB HEC A 83 3.842 -2.387 -0.990 1.00 0.20 N HETATM 1226 C1B HEC A 83 2.478 -2.347 -0.970 1.00 0.22 C HETATM 1227 C2B HEC A 83 1.966 -3.361 -0.179 1.00 0.24 C HETATM 1228 C3B HEC A 83 3.041 -4.067 0.295 1.00 0.23 C HETATM 1229 C4B HEC A 83 4.168 -3.464 -0.219 1.00 0.21 C HETATM 1230 CMB HEC A 83 0.495 -3.648 0.096 1.00 0.26 C HETATM 1231 CAB HEC A 83 3.007 -5.287 1.205 1.00 0.25 C HETATM 1232 CBB HEC A 83 2.281 -6.434 0.498 1.00 0.27 C HETATM 1233 NC HEC A 83 6.623 -2.198 -1.269 1.00 0.18 N HETATM 1234 C1C HEC A 83 6.592 -3.308 -0.483 1.00 0.19 C HETATM 1235 C2C HEC A 83 7.852 -3.779 -0.258 1.00 0.19 C HETATM 1236 C3C HEC A 83 8.718 -2.931 -0.880 1.00 0.19 C HETATM 1237 C4C HEC A 83 7.950 -1.981 -1.511 1.00 0.18 C HETATM 1238 CMC HEC A 83 8.203 -5.009 0.534 1.00 0.21 C HETATM 1239 CAC HEC A 83 10.231 -3.040 -0.892 1.00 0.20 C HETATM 1240 CBC HEC A 83 10.651 -4.371 -1.525 1.00 0.22 C HETATM 1241 ND HEC A 83 6.322 -0.017 -2.984 1.00 0.19 N HETATM 1242 C1D HEC A 83 7.689 -0.070 -3.012 1.00 0.19 C HETATM 1243 C2D HEC A 83 8.201 0.886 -3.861 1.00 0.21 C HETATM 1244 C3D HEC A 83 7.131 1.554 -4.386 1.00 0.23 C HETATM 1245 C4D HEC A 83 5.999 0.999 -3.832 1.00 0.21 C HETATM 1246 CMD HEC A 83 9.671 1.133 -4.173 1.00 0.24 C HETATM 1247 CAD HEC A 83 7.178 2.681 -5.393 1.00 0.26 C HETATM 1248 CBD HEC A 83 7.546 2.064 -6.746 1.00 0.34 C HETATM 1249 CGD HEC A 83 7.548 3.129 -7.832 1.00 0.40 C HETATM 1250 O1D HEC A 83 6.535 3.742 -8.083 1.00 0.42 O HETATM 1251 O2D HEC A 83 8.560 3.374 -8.453 1.00 0.47 O HETATM 0 HMD3 HEC A 83 10.201 1.385 -3.254 1.00 0.24 H new HETATM 0 HMD2 HEC A 83 10.107 0.233 -4.608 1.00 0.24 H new HETATM 0 HMD1 HEC A 83 9.759 1.957 -4.881 1.00 0.24 H new HETATM 0 HMC3 HEC A 83 7.841 -4.899 1.556 1.00 0.21 H new HETATM 0 HMC2 HEC A 83 7.738 -5.882 0.076 1.00 0.21 H new HETATM 0 HMC1 HEC A 83 9.285 -5.138 0.545 1.00 0.21 H new HETATM 0 HMB3 HEC A 83 0.038 -2.781 0.572 1.00 0.26 H new HETATM 0 HMB2 HEC A 83 -0.017 -3.858 -0.843 1.00 0.26 H new HETATM 0 HMB1 HEC A 83 0.410 -4.511 0.756 1.00 0.26 H new HETATM 0 HMA3 HEC A 83 -0.420 1.492 -2.859 1.00 0.26 H new HETATM 0 HMA2 HEC A 83 -0.458 0.345 -4.218 1.00 0.26 H new HETATM 0 HMA1 HEC A 83 -0.492 -0.258 -2.544 1.00 0.26 H new HETATM 0 HBD2 HEC A 83 8.529 1.597 -6.684 1.00 0.34 H new HETATM 0 HBD1 HEC A 83 6.835 1.278 -7.000 1.00 0.34 H new HETATM 0 HBC3 HEC A 83 10.235 -5.196 -0.947 1.00 0.22 H new HETATM 0 HBC2 HEC A 83 10.278 -4.421 -2.548 1.00 0.22 H new HETATM 0 HBC1 HEC A 83 11.739 -4.444 -1.531 1.00 0.22 H new HETATM 0 HBB3 HEC A 83 1.261 -6.129 0.263 1.00 0.27 H new HETATM 0 HBB2 HEC A 83 2.807 -6.684 -0.424 1.00 0.27 H new HETATM 0 HBB1 HEC A 83 2.257 -7.307 1.151 1.00 0.27 H new HETATM 0 HBA2 HEC A 83 3.519 2.116 -6.235 1.00 0.28 H new HETATM 0 HBA1 HEC A 83 2.132 1.093 -6.553 1.00 0.28 H new HETATM 0 HAD2 HEC A 83 6.214 3.186 -5.450 1.00 0.26 H new HETATM 0 HAD1 HEC A 83 7.914 3.430 -5.099 1.00 0.26 H new HETATM 0 HAA2 HEC A 83 0.808 2.488 -4.861 1.00 0.27 H new HETATM 0 HAA1 HEC A 83 2.295 3.328 -4.467 1.00 0.27 H new HETATM 0 HHD HEC A 83 9.523 -0.906 -2.406 1.00 0.19 H new HETATM 0 HHC HEC A 83 5.576 -4.781 0.619 1.00 0.20 H new HETATM 0 HHB HEC A 83 0.641 -1.512 -1.574 1.00 0.23 H new HETATM 0 HHA HEC A 83 4.594 2.230 -4.802 1.00 0.22 H new CONECT 177 1231 CONECT 207 1239 CONECT 221 1209 CONECT 862 1209 CONECT 1209 221 862 1214 1225 CONECT 1209 1233 1241 CONECT 1210 1215 1245 1252 CONECT 1211 1218 1226 1253 CONECT 1212 1229 1234 1254 CONECT 1213 1237 1242 1255 CONECT 1214 1209 1215 1218 CONECT 1215 1210 1214 1216 CONECT 1216 1215 1217 1220 CONECT 1217 1216 1218 1219 CONECT 1218 1211 1214 1217 CONECT 1219 1217 1256 1257 1258 CONECT 1220 1216 1221 1259 1260 CONECT 1221 1220 1222 1261 1262 CONECT 1222 1221 1223 1224 CONECT 1223 1222 CONECT 1224 1222 CONECT 1225 1209 1226 1229 CONECT 1226 1211 1225 1227 CONECT 1227 1226 1228 1230 CONECT 1228 1227 1229 1231 CONECT 1229 1212 1225 1228 CONECT 1230 1227 1263 1264 1265 CONECT 1231 177 1228 1232 1266 CONECT 1232 1231 1267 1268 1269 CONECT 1233 1209 1234 1237 CONECT 1234 1212 1233 1235 CONECT 1235 1234 1236 1238 CONECT 1236 1235 1237 1239 CONECT 1237 1213 1233 1236 CONECT 1238 1235 1270 1271 1272 CONECT 1239 207 1236 1240 1273 CONECT 1240 1239 1274 1275 1276 CONECT 1241 1209 1242 1245 CONECT 1242 1213 1241 1243 CONECT 1243 1242 1244 1246 CONECT 1244 1243 1245 1247 CONECT 1245 1210 1241 1244 CONECT 1246 1243 1277 1278 1279 CONECT 1247 1244 1248 1280 1281 CONECT 1248 1247 1249 1282 1283 CONECT 1249 1248 1250 1251 CONECT 1250 1249 CONECT 1251 1249 CONECT 1252 1210 CONECT 1253 1211 CONECT 1254 1212 CONECT 1255 1213 CONECT 1256 1219 CONECT 1257 1219 CONECT 1258 1219 CONECT 1259 1220 CONECT 1260 1220 CONECT 1261 1221 CONECT 1262 1221 CONECT 1263 1230 CONECT 1264 1230 CONECT 1265 1230 CONECT 1266 1231 CONECT 1267 1232 CONECT 1268 1232 CONECT 1269 1232 CONECT 1270 1238 CONECT 1271 1238 CONECT 1272 1238 CONECT 1273 1239 CONECT 1274 1240 CONECT 1275 1240 CONECT 1276 1240 CONECT 1277 1246 CONECT 1278 1246 CONECT 1279 1246 CONECT 1280 1247 CONECT 1281 1247 CONECT 1282 1248 CONECT 1283 1248 END