USER MOD reduce.3.24.130724 H: found=0, std=0, add=448, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 448 hydrogens (0 hets) HEADER ELECTRON TRANSPORT 01-DEC-97 1DAX TITLE OXIDISED DESULFOVIBRIO AFRICANUS FERREDOXIN I, NMR, TITLE 2 MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: FERREDOXIN I; COMPND 3 CHAIN: A; COMPND 4 OTHER_DETAILS: OXIDIZED SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: DESULFOVIBRIO AFRICANUS; SOURCE 3 ORGANISM_TAXID: 873; SOURCE 4 STRAIN: BENGHAZI KEYWDS ELECTRON TRANSPORT, OXIDISED DESULFOVIBRIO AFRICANUS KEYWDS 2 FERREDOXIN I, ELECTRON-TRANSFER PROTEIN, 4FE-4S CLUSTER EXPDTA SOLUTION NMR AUTHOR S.L.DAVY,M.J.OSBORNE,G.R.MOORE REVDAT 3 24-MAR-09 1DAX 1 ATOM CONECT REVDAT 2 24-FEB-09 1DAX 1 VERSN REVDAT 1 13-JAN-99 1DAX 0 JRNL AUTH S.L.DAVY,M.J.OSBORNE,G.R.MOORE JRNL TITL DETERMINATION OF THE STRUCTURE OF OXIDISED JRNL TITL 2 DESULFOVIBRIO AFRICANUS FERREDOXIN I BY 1H NMR JRNL TITL 3 SPECTROSCOPY AND COMPARISON OF ITS SOLUTION JRNL TITL 4 STRUCTURE WITH ITS CRYSTAL STRUCTURE. JRNL REF J.MOL.BIOL. V. 277 683 1998 JRNL REFN ISSN 0022-2836 JRNL PMID 9533888 JRNL DOI 10.1006/JMBI.1998.1631 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DIANA 2.5 REMARK 3 AUTHORS : GUNTERT,WUTHRICH REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1DAX 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) : 298 REMARK 210 PH : 7.2 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : 1ATM REMARK 210 SAMPLE CONTENTS : 90%H2O/10%D2O, 99.9%D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY, TOCSY, NOESY, 1D NOE REMARK 210 SPECTROMETER FIELD STRENGTH : 400 MHZ, 500 MHZ, 600 MHZ REMARK 210 SPECTROMETER MODEL : JEOL GX-400, JEOL A-500, REMARK 210 BRUKER AMX500 AND AMX600, REMARK 210 VARIAN UNITY INOVA 600 REMARK 210 SPECTROMETER MANUFACTURER : JEOL, BRUKER, VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : DIANA 2.5, X-PLOR 3.843 REMARK 210 METHOD USED : DISTANCE GEOMETRY, DG- REMARK 210 SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 75 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: THE STRUCTURES WERE OBTAINED USING 1H-1H 2D NMR REMARK 210 EXPERIMENTS (DQF-COSY, TOCSY, NOESY). ADDITIONALLY 1D NOE REMARK 210 EXPERIMENTS PROVIDED INFORMATION ON THE REGIONS OF THE PROTEIN REMARK 210 CLOSE TO THE PARAMAGNETIC 4FE-4S CLUSTER. 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: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 O ASP A 7 N ASP A 9 1.19 REMARK 500 O ILE A 31 N LYS A 33 2.02 REMARK 500 CA MET A 27 O LYS A 33 2.06 REMARK 500 CG2 VAL A 6 CZ PHE A 25 2.15 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 LYS A 3 -156.17 -123.94 REMARK 500 PHE A 4 177.08 165.92 REMARK 500 TYR A 5 -160.02 174.40 REMARK 500 GLN A 8 -0.05 -0.86 REMARK 500 ALA A 13 25.77 161.87 REMARK 500 ILE A 20 7.78 -63.43 REMARK 500 ALA A 21 66.19 -178.15 REMARK 500 PRO A 22 32.76 -73.57 REMARK 500 ALA A 26 112.47 -174.62 REMARK 500 GLU A 32 43.37 14.85 REMARK 500 CYS A 58 28.74 -76.37 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 ARG A 2 0.09 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SF4 A 65 DBREF 1DAX A 1 64 UNP P00210 FER1_DESAF 1 64 SEQRES 1 A 64 ALA ARG LYS PHE TYR VAL ASP GLN ASP GLU CYS ILE ALA SEQRES 2 A 64 CYS GLU SER CYS VAL GLU ILE ALA PRO GLY ALA PHE ALA SEQRES 3 A 64 MET ASP PRO GLU ILE GLU LYS ALA TYR VAL LYS ASP VAL SEQRES 4 A 64 GLU GLY ALA SER GLN GLU GLU VAL GLU GLU ALA MET ASP SEQRES 5 A 64 THR CYS PRO VAL GLN CYS ILE HIS TRP GLU ASP GLU HET SF4 A 65 8 HETNAM SF4 IRON/SULFUR CLUSTER FORMUL 2 SF4 FE4 S4 HELIX 1 1 SER A 16 ALA A 21 1 6 HELIX 2 2 GLN A 44 THR A 53 1 10 SHEET 1 A 2 PHE A 25 MET A 27 0 SHEET 2 A 2 ALA A 34 VAL A 36 -1 N TYR A 35 O ALA A 26 LINK FE1 SF4 A 65 SG CYS A 11 1555 1555 2.18 LINK FE2 SF4 A 65 SG CYS A 14 1555 1555 2.18 LINK FE3 SF4 A 65 SG CYS A 17 1555 1555 2.18 LINK FE4 SF4 A 65 SG CYS A 54 1555 1555 2.18 LINK O CYS A 14 FE2 SF4 A 65 1555 1555 2.44 SITE *** AC1 7 CYS A 11 ILE A 12 CYS A 14 CYS A 17 SITE *** AC1 7 ALA A 34 CYS A 54 CYS A 58 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 9 ASP H : A 9 ASP N : A 7 ASP O :(H bumps) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 GLN :FLIP amide:sc= -16.1! C(o=-18!,f=-16!) USER MOD Single : A 16 SER OG : rot 99:sc= 1.12 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= -0.21 USER MOD Single : A 44 GLN : amide:sc= -0.0302 X(o=-0.03,f=-0.28) USER MOD Single : A 51 MET CE :methyl -115:sc= -14.1! (180deg=-18.4!) USER MOD Single : A 53 THR OG1 : rot 64:sc= -0.891 USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 CYS SG : rot -125:sc= 0.704 USER MOD Single : A 60 HIS : no HD1:sc= -1.35 K(o=-1.3,f=-2.6) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.805 -0.200 -0.727 1.00 2.25 N ATOM 2 CA ALA A 1 0.681 -0.835 0.616 1.00 1.84 C ATOM 3 C ALA A 1 1.769 -1.898 0.780 1.00 1.44 C ATOM 4 O ALA A 1 2.947 -1.601 0.765 1.00 2.13 O ATOM 5 CB ALA A 1 -0.696 -1.489 0.745 1.00 2.53 C ATOM 0 H1 ALA A 1 0.066 0.523 -0.839 1.00 2.25 H new ATOM 0 H2 ALA A 1 1.741 0.245 -0.815 1.00 2.25 H new ATOM 0 H3 ALA A 1 0.695 -0.925 -1.465 1.00 2.25 H new ATOM 0 HA ALA A 1 0.796 -0.076 1.390 1.00 1.84 H new ATOM 0 HB1 ALA A 1 -0.788 -1.954 1.727 1.00 2.53 H new ATOM 0 HB2 ALA A 1 -1.471 -0.731 0.628 1.00 2.53 H new ATOM 0 HB3 ALA A 1 -0.812 -2.249 -0.028 1.00 2.53 H new ATOM 13 N ARG A 2 1.384 -3.135 0.935 1.00 1.07 N ATOM 14 CA ARG A 2 2.398 -4.215 1.099 1.00 0.81 C ATOM 15 C ARG A 2 2.437 -5.075 -0.166 1.00 0.70 C ATOM 16 O ARG A 2 1.421 -5.541 -0.644 1.00 0.85 O ATOM 17 CB ARG A 2 2.024 -5.089 2.298 1.00 1.08 C ATOM 18 CG ARG A 2 2.981 -4.802 3.457 1.00 1.76 C ATOM 19 CD ARG A 2 2.433 -5.431 4.740 1.00 2.26 C ATOM 20 NE ARG A 2 2.474 -4.427 5.841 1.00 3.00 N ATOM 21 CZ ARG A 2 2.398 -4.819 7.084 1.00 3.56 C ATOM 22 NH1 ARG A 2 1.962 -6.016 7.366 1.00 4.04 N ATOM 23 NH2 ARG A 2 2.758 -4.013 8.045 1.00 4.07 N ATOM 0 H ARG A 2 0.412 -3.444 0.955 1.00 1.07 H new ATOM 0 HA ARG A 2 3.379 -3.769 1.266 1.00 0.81 H new ATOM 0 HB2 ARG A 2 0.997 -4.887 2.602 1.00 1.08 H new ATOM 0 HB3 ARG A 2 2.074 -6.143 2.023 1.00 1.08 H new ATOM 0 HG2 ARG A 2 3.969 -5.205 3.235 1.00 1.76 H new ATOM 0 HG3 ARG A 2 3.098 -3.726 3.588 1.00 1.76 H new ATOM 0 HD2 ARG A 2 1.410 -5.772 4.582 1.00 2.26 H new ATOM 0 HD3 ARG A 2 3.023 -6.307 5.010 1.00 2.26 H new ATOM 0 HE ARG A 2 2.561 -3.434 5.623 1.00 3.00 H new ATOM 0 HH11 ARG A 2 1.680 -6.646 6.615 1.00 4.04 H new ATOM 0 HH12 ARG A 2 1.903 -6.322 8.337 1.00 4.04 H new ATOM 0 HH21 ARG A 2 3.099 -3.077 7.825 1.00 4.07 H new ATOM 0 HH22 ARG A 2 2.699 -4.319 9.016 1.00 4.07 H new ATOM 37 N LYS A 3 3.603 -5.292 -0.712 1.00 0.60 N ATOM 38 CA LYS A 3 3.705 -6.123 -1.945 1.00 0.53 C ATOM 39 C LYS A 3 4.671 -7.284 -1.698 1.00 0.48 C ATOM 40 O LYS A 3 4.891 -7.693 -0.576 1.00 0.49 O ATOM 41 CB LYS A 3 4.225 -5.262 -3.098 1.00 0.52 C ATOM 42 CG LYS A 3 3.568 -5.709 -4.406 1.00 0.58 C ATOM 43 CD LYS A 3 2.862 -4.518 -5.057 1.00 1.18 C ATOM 44 CE LYS A 3 1.734 -5.022 -5.959 1.00 1.57 C ATOM 45 NZ LYS A 3 1.679 -4.192 -7.196 1.00 2.33 N ATOM 0 H LYS A 3 4.488 -4.930 -0.358 1.00 0.60 H new ATOM 0 HA LYS A 3 2.722 -6.517 -2.201 1.00 0.53 H new ATOM 0 HB2 LYS A 3 4.005 -4.211 -2.909 1.00 0.52 H new ATOM 0 HB3 LYS A 3 5.309 -5.353 -3.173 1.00 0.52 H new ATOM 0 HG2 LYS A 3 4.320 -6.114 -5.083 1.00 0.58 H new ATOM 0 HG3 LYS A 3 2.852 -6.507 -4.211 1.00 0.58 H new ATOM 0 HD2 LYS A 3 2.460 -3.857 -4.290 1.00 1.18 H new ATOM 0 HD3 LYS A 3 3.574 -3.934 -5.640 1.00 1.18 H new ATOM 0 HE2 LYS A 3 1.900 -6.068 -6.217 1.00 1.57 H new ATOM 0 HE3 LYS A 3 0.782 -4.971 -5.431 1.00 1.57 H new ATOM 0 HZ1 LYS A 3 0.912 -4.534 -7.810 1.00 2.33 H new ATOM 0 HZ2 LYS A 3 1.501 -3.200 -6.941 1.00 2.33 H new ATOM 0 HZ3 LYS A 3 2.585 -4.262 -7.702 1.00 2.33 H new ATOM 59 N PHE A 4 5.248 -7.819 -2.739 1.00 0.46 N ATOM 60 CA PHE A 4 6.200 -8.952 -2.563 1.00 0.45 C ATOM 61 C PHE A 4 6.458 -9.615 -3.918 1.00 0.42 C ATOM 62 O PHE A 4 5.883 -9.244 -4.922 1.00 0.49 O ATOM 63 CB PHE A 4 5.601 -9.977 -1.598 1.00 0.53 C ATOM 64 CG PHE A 4 4.279 -10.467 -2.138 1.00 0.69 C ATOM 65 CD1 PHE A 4 4.246 -11.288 -3.272 1.00 1.50 C ATOM 66 CD2 PHE A 4 3.085 -10.100 -1.505 1.00 1.41 C ATOM 67 CE1 PHE A 4 3.020 -11.743 -3.772 1.00 1.68 C ATOM 68 CE2 PHE A 4 1.859 -10.555 -2.005 1.00 1.58 C ATOM 69 CZ PHE A 4 1.827 -11.376 -3.138 1.00 1.24 C ATOM 0 H PHE A 4 5.101 -7.521 -3.703 1.00 0.46 H new ATOM 0 HA PHE A 4 7.140 -8.578 -2.157 1.00 0.45 H new ATOM 0 HB2 PHE A 4 6.286 -10.815 -1.470 1.00 0.53 H new ATOM 0 HB3 PHE A 4 5.460 -9.527 -0.615 1.00 0.53 H new ATOM 0 HD1 PHE A 4 5.167 -11.570 -3.761 1.00 1.50 H new ATOM 0 HD2 PHE A 4 3.110 -9.466 -0.631 1.00 1.41 H new ATOM 0 HE1 PHE A 4 2.995 -12.377 -4.646 1.00 1.68 H new ATOM 0 HE2 PHE A 4 0.938 -10.273 -1.517 1.00 1.58 H new ATOM 0 HZ PHE A 4 0.881 -11.727 -3.524 1.00 1.24 H new ATOM 79 N TYR A 5 7.320 -10.595 -3.953 1.00 0.39 N ATOM 80 CA TYR A 5 7.616 -11.282 -5.242 1.00 0.40 C ATOM 81 C TYR A 5 8.750 -12.284 -5.027 1.00 0.38 C ATOM 82 O TYR A 5 9.024 -12.694 -3.918 1.00 0.48 O ATOM 83 CB TYR A 5 8.037 -10.247 -6.288 1.00 0.42 C ATOM 84 CG TYR A 5 9.354 -9.629 -5.887 1.00 0.41 C ATOM 85 CD1 TYR A 5 9.401 -8.692 -4.846 1.00 1.30 C ATOM 86 CD2 TYR A 5 10.531 -9.992 -6.554 1.00 1.28 C ATOM 87 CE1 TYR A 5 10.623 -8.120 -4.474 1.00 1.32 C ATOM 88 CE2 TYR A 5 11.752 -9.418 -6.183 1.00 1.35 C ATOM 89 CZ TYR A 5 11.799 -8.483 -5.142 1.00 0.66 C ATOM 90 OH TYR A 5 13.003 -7.918 -4.776 1.00 0.83 O ATOM 0 H TYR A 5 7.832 -10.949 -3.145 1.00 0.39 H new ATOM 0 HA TYR A 5 6.726 -11.806 -5.592 1.00 0.40 H new ATOM 0 HB2 TYR A 5 8.128 -10.720 -7.266 1.00 0.42 H new ATOM 0 HB3 TYR A 5 7.273 -9.474 -6.378 1.00 0.42 H new ATOM 0 HD1 TYR A 5 8.494 -8.411 -4.331 1.00 1.30 H new ATOM 0 HD2 TYR A 5 10.496 -10.715 -7.355 1.00 1.28 H new ATOM 0 HE1 TYR A 5 10.659 -7.398 -3.671 1.00 1.32 H new ATOM 0 HE2 TYR A 5 12.659 -9.696 -6.700 1.00 1.35 H new ATOM 0 HH TYR A 5 13.719 -8.280 -5.339 1.00 0.83 H new ATOM 100 N VAL A 6 9.411 -12.683 -6.078 1.00 0.35 N ATOM 101 CA VAL A 6 10.524 -13.660 -5.924 1.00 0.35 C ATOM 102 C VAL A 6 11.560 -13.435 -7.024 1.00 0.29 C ATOM 103 O VAL A 6 11.348 -12.668 -7.943 1.00 0.53 O ATOM 104 CB VAL A 6 9.971 -15.081 -6.025 1.00 0.61 C ATOM 105 CG1 VAL A 6 10.574 -15.939 -4.912 1.00 0.71 C ATOM 106 CG2 VAL A 6 8.449 -15.047 -5.877 1.00 1.01 C ATOM 0 H VAL A 6 9.229 -12.376 -7.034 1.00 0.35 H new ATOM 0 HA VAL A 6 10.996 -13.522 -4.951 1.00 0.35 H new ATOM 0 HB VAL A 6 10.231 -15.507 -6.994 1.00 0.61 H new ATOM 0 HG11 VAL A 6 10.181 -16.953 -4.981 1.00 0.71 H new ATOM 0 HG12 VAL A 6 11.659 -15.962 -5.017 1.00 0.71 H new ATOM 0 HG13 VAL A 6 10.312 -15.514 -3.943 1.00 0.71 H new ATOM 0 HG21 VAL A 6 8.054 -16.060 -5.949 1.00 1.01 H new ATOM 0 HG22 VAL A 6 8.187 -14.623 -4.907 1.00 1.01 H new ATOM 0 HG23 VAL A 6 8.020 -14.433 -6.669 1.00 1.01 H new ATOM 116 N ASP A 7 12.678 -14.099 -6.940 1.00 0.35 N ATOM 117 CA ASP A 7 13.726 -13.923 -7.983 1.00 0.41 C ATOM 118 C ASP A 7 14.087 -15.283 -8.577 1.00 0.42 C ATOM 119 O ASP A 7 15.244 -15.611 -8.750 1.00 0.71 O ATOM 120 CB ASP A 7 14.970 -13.293 -7.355 1.00 0.60 C ATOM 121 CG ASP A 7 15.425 -12.105 -8.205 1.00 1.08 C ATOM 122 OD1 ASP A 7 15.596 -12.287 -9.399 1.00 1.80 O ATOM 123 OD2 ASP A 7 15.595 -11.033 -7.647 1.00 1.57 O ATOM 0 H ASP A 7 12.912 -14.755 -6.195 1.00 0.35 H new ATOM 0 HA ASP A 7 13.348 -13.272 -8.771 1.00 0.41 H new ATOM 0 HB2 ASP A 7 14.751 -12.964 -6.339 1.00 0.60 H new ATOM 0 HB3 ASP A 7 15.769 -14.031 -7.286 1.00 0.60 H new ATOM 128 N GLN A 8 13.104 -16.077 -8.895 1.00 0.46 N ATOM 129 CA GLN A 8 13.386 -17.415 -9.482 1.00 0.58 C ATOM 130 C GLN A 8 14.898 -17.601 -9.626 1.00 0.65 C ATOM 131 O GLN A 8 15.367 -18.622 -10.087 1.00 1.04 O ATOM 132 CB GLN A 8 12.731 -17.513 -10.859 1.00 0.72 C ATOM 133 CG GLN A 8 11.210 -17.549 -10.701 1.00 0.99 C ATOM 134 CD GLN A 8 10.674 -16.119 -10.612 1.00 1.20 C ATOM 135 OE1 GLN A 8 10.423 -15.600 -9.441 1.00 1.95 O flip ATOM 136 NE2 GLN A 8 10.480 -15.467 -11.618 1.00 1.14 N flip ATOM 0 H GLN A 8 12.116 -15.856 -8.773 1.00 0.46 H new ATOM 0 HA GLN A 8 12.984 -18.190 -8.829 1.00 0.58 H new ATOM 0 HB2 GLN A 8 13.023 -16.661 -11.473 1.00 0.72 H new ATOM 0 HB3 GLN A 8 13.075 -18.410 -11.374 1.00 0.72 H new ATOM 0 HG2 GLN A 8 10.758 -18.067 -11.547 1.00 0.99 H new ATOM 0 HG3 GLN A 8 10.940 -18.107 -9.804 1.00 0.99 H new ATOM 0 HE21 GLN A 8 10.676 -15.872 -12.534 1.00 1.14 H new ATOM 0 HE22 GLN A 8 10.121 -14.515 -11.547 1.00 1.14 H new ATOM 145 N ASP A 9 15.661 -16.618 -9.237 1.00 0.67 N ATOM 146 CA ASP A 9 17.143 -16.733 -9.353 1.00 0.79 C ATOM 147 C ASP A 9 17.638 -17.862 -8.448 1.00 0.70 C ATOM 148 O ASP A 9 18.474 -18.657 -8.831 1.00 0.77 O ATOM 149 CB ASP A 9 17.791 -15.415 -8.926 1.00 0.99 C ATOM 150 CG ASP A 9 18.915 -15.059 -9.901 1.00 1.25 C ATOM 151 OD1 ASP A 9 19.949 -15.705 -9.845 1.00 1.60 O ATOM 152 OD2 ASP A 9 18.722 -14.146 -10.688 1.00 1.82 O ATOM 0 HA ASP A 9 17.412 -16.952 -10.387 1.00 0.79 H new ATOM 0 HB2 ASP A 9 17.045 -14.620 -8.908 1.00 0.99 H new ATOM 0 HB3 ASP A 9 18.187 -15.503 -7.914 1.00 0.99 H new ATOM 157 N GLU A 10 17.128 -17.941 -7.250 1.00 0.64 N ATOM 158 CA GLU A 10 17.569 -19.019 -6.323 1.00 0.65 C ATOM 159 C GLU A 10 16.490 -20.102 -6.254 1.00 0.51 C ATOM 160 O GLU A 10 16.256 -20.694 -5.219 1.00 0.61 O ATOM 161 CB GLU A 10 17.789 -18.429 -4.928 1.00 0.84 C ATOM 162 CG GLU A 10 18.468 -19.468 -4.034 1.00 1.53 C ATOM 163 CD GLU A 10 19.908 -19.037 -3.752 1.00 1.73 C ATOM 164 OE1 GLU A 10 20.655 -18.879 -4.703 1.00 2.12 O ATOM 165 OE2 GLU A 10 20.238 -18.870 -2.590 1.00 2.31 O ATOM 0 H GLU A 10 16.425 -17.305 -6.874 1.00 0.64 H new ATOM 0 HA GLU A 10 18.500 -19.455 -6.685 1.00 0.65 H new ATOM 0 HB2 GLU A 10 18.405 -17.533 -4.994 1.00 0.84 H new ATOM 0 HB3 GLU A 10 16.835 -18.129 -4.494 1.00 0.84 H new ATOM 0 HG2 GLU A 10 17.919 -19.572 -3.098 1.00 1.53 H new ATOM 0 HG3 GLU A 10 18.458 -20.444 -4.520 1.00 1.53 H new ATOM 172 N CYS A 11 15.832 -20.366 -7.350 1.00 0.44 N ATOM 173 CA CYS A 11 14.769 -21.411 -7.346 1.00 0.36 C ATOM 174 C CYS A 11 15.300 -22.683 -8.008 1.00 0.42 C ATOM 175 O CYS A 11 15.669 -22.685 -9.165 1.00 0.55 O ATOM 176 CB CYS A 11 13.549 -20.901 -8.118 1.00 0.29 C ATOM 177 SG CYS A 11 12.269 -22.171 -8.427 1.00 0.28 S ATOM 0 H CYS A 11 15.984 -19.904 -8.247 1.00 0.44 H new ATOM 0 HA CYS A 11 14.481 -21.632 -6.318 1.00 0.36 H new ATOM 0 HB2 CYS A 11 13.100 -20.077 -7.563 1.00 0.29 H new ATOM 0 HB3 CYS A 11 13.882 -20.497 -9.074 1.00 0.29 H new ATOM 182 N ILE A 12 15.341 -23.767 -7.281 1.00 0.52 N ATOM 183 CA ILE A 12 15.848 -25.040 -7.867 1.00 0.64 C ATOM 184 C ILE A 12 14.847 -25.560 -8.900 1.00 0.65 C ATOM 185 O ILE A 12 15.140 -25.638 -10.076 1.00 1.09 O ATOM 186 CB ILE A 12 16.024 -26.078 -6.757 1.00 0.75 C ATOM 187 CG1 ILE A 12 14.742 -26.155 -5.922 1.00 0.78 C ATOM 188 CG2 ILE A 12 17.193 -25.672 -5.857 1.00 0.92 C ATOM 189 CD1 ILE A 12 14.924 -27.178 -4.800 1.00 1.41 C ATOM 0 H ILE A 12 15.045 -23.825 -6.307 1.00 0.52 H new ATOM 0 HA ILE A 12 16.808 -24.861 -8.351 1.00 0.64 H new ATOM 0 HB ILE A 12 16.229 -27.052 -7.201 1.00 0.75 H new ATOM 0 HG12 ILE A 12 14.510 -25.176 -5.502 1.00 0.78 H new ATOM 0 HG13 ILE A 12 13.900 -26.439 -6.554 1.00 0.78 H new ATOM 0 HG21 ILE A 12 17.318 -26.412 -5.066 1.00 0.92 H new ATOM 0 HG22 ILE A 12 18.106 -25.617 -6.450 1.00 0.92 H new ATOM 0 HG23 ILE A 12 16.989 -24.698 -5.413 1.00 0.92 H new ATOM 0 HD11 ILE A 12 14.012 -27.233 -4.206 1.00 1.41 H new ATOM 0 HD12 ILE A 12 15.136 -28.157 -5.231 1.00 1.41 H new ATOM 0 HD13 ILE A 12 15.754 -26.875 -4.162 1.00 1.41 H new ATOM 201 N ALA A 13 13.667 -25.915 -8.471 1.00 0.87 N ATOM 202 CA ALA A 13 12.649 -26.428 -9.431 1.00 0.98 C ATOM 203 C ALA A 13 11.557 -27.181 -8.668 1.00 0.77 C ATOM 204 O ALA A 13 10.902 -28.053 -9.204 1.00 1.02 O ATOM 205 CB ALA A 13 13.320 -27.376 -10.428 1.00 1.30 C ATOM 0 H ALA A 13 13.364 -25.872 -7.498 1.00 0.87 H new ATOM 0 HA ALA A 13 12.204 -25.590 -9.968 1.00 0.98 H new ATOM 0 HB1 ALA A 13 12.576 -27.752 -11.130 1.00 1.30 H new ATOM 0 HB2 ALA A 13 14.096 -26.840 -10.974 1.00 1.30 H new ATOM 0 HB3 ALA A 13 13.766 -28.213 -9.891 1.00 1.30 H new ATOM 211 N CYS A 14 11.354 -26.854 -7.420 1.00 0.63 N ATOM 212 CA CYS A 14 10.302 -27.554 -6.631 1.00 0.47 C ATOM 213 C CYS A 14 9.017 -26.722 -6.643 1.00 0.53 C ATOM 214 O CYS A 14 9.052 -25.508 -6.645 1.00 1.09 O ATOM 215 CB CYS A 14 10.782 -27.745 -5.191 1.00 0.42 C ATOM 216 SG CYS A 14 10.205 -26.496 -3.985 1.00 0.32 S ATOM 0 H CYS A 14 11.870 -26.134 -6.915 1.00 0.63 H new ATOM 0 HA CYS A 14 10.104 -28.530 -7.074 1.00 0.47 H new ATOM 0 HB2 CYS A 14 10.460 -28.729 -4.849 1.00 0.42 H new ATOM 0 HB3 CYS A 14 11.872 -27.748 -5.189 1.00 0.42 H new ATOM 221 N GLU A 15 7.882 -27.368 -6.660 1.00 0.61 N ATOM 222 CA GLU A 15 6.595 -26.614 -6.681 1.00 0.66 C ATOM 223 C GLU A 15 6.107 -26.379 -5.249 1.00 0.50 C ATOM 224 O GLU A 15 4.973 -26.005 -5.026 1.00 0.71 O ATOM 225 CB GLU A 15 5.546 -27.423 -7.448 1.00 0.94 C ATOM 226 CG GLU A 15 6.033 -27.662 -8.879 1.00 1.78 C ATOM 227 CD GLU A 15 5.200 -28.774 -9.522 1.00 2.18 C ATOM 228 OE1 GLU A 15 3.991 -28.624 -9.578 1.00 2.67 O ATOM 229 OE2 GLU A 15 5.787 -29.755 -9.949 1.00 2.55 O ATOM 0 H GLU A 15 7.790 -28.384 -6.660 1.00 0.61 H new ATOM 0 HA GLU A 15 6.749 -25.652 -7.171 1.00 0.66 H new ATOM 0 HB2 GLU A 15 5.369 -28.376 -6.949 1.00 0.94 H new ATOM 0 HB3 GLU A 15 4.596 -26.888 -7.460 1.00 0.94 H new ATOM 0 HG2 GLU A 15 5.947 -26.745 -9.462 1.00 1.78 H new ATOM 0 HG3 GLU A 15 7.087 -27.939 -8.874 1.00 1.78 H new ATOM 236 N SER A 16 6.951 -26.591 -4.277 1.00 0.44 N ATOM 237 CA SER A 16 6.525 -26.374 -2.865 1.00 0.38 C ATOM 238 C SER A 16 5.705 -25.085 -2.776 1.00 0.31 C ATOM 239 O SER A 16 4.559 -25.093 -2.372 1.00 0.38 O ATOM 240 CB SER A 16 7.762 -26.255 -1.972 1.00 0.42 C ATOM 241 OG SER A 16 8.338 -27.543 -1.795 1.00 1.21 O ATOM 0 H SER A 16 7.914 -26.904 -4.398 1.00 0.44 H new ATOM 0 HA SER A 16 5.918 -27.216 -2.533 1.00 0.38 H new ATOM 0 HB2 SER A 16 8.487 -25.578 -2.424 1.00 0.42 H new ATOM 0 HB3 SER A 16 7.488 -25.830 -1.006 1.00 0.42 H new ATOM 0 HG SER A 16 9.097 -27.649 -2.406 1.00 1.21 H new ATOM 247 N CYS A 17 6.283 -23.977 -3.154 1.00 0.28 N ATOM 248 CA CYS A 17 5.540 -22.687 -3.097 1.00 0.23 C ATOM 249 C CYS A 17 4.370 -22.731 -4.081 1.00 0.22 C ATOM 250 O CYS A 17 3.239 -22.464 -3.728 1.00 0.28 O ATOM 251 CB CYS A 17 6.485 -21.546 -3.477 1.00 0.23 C ATOM 252 SG CYS A 17 6.893 -21.486 -5.259 1.00 0.24 S ATOM 0 H CYS A 17 7.240 -23.910 -3.501 1.00 0.28 H new ATOM 0 HA CYS A 17 5.159 -22.526 -2.089 1.00 0.23 H new ATOM 0 HB2 CYS A 17 6.031 -20.599 -3.186 1.00 0.23 H new ATOM 0 HB3 CYS A 17 7.408 -21.646 -2.906 1.00 0.23 H new ATOM 257 N VAL A 18 4.633 -23.068 -5.313 1.00 0.24 N ATOM 258 CA VAL A 18 3.535 -23.130 -6.318 1.00 0.29 C ATOM 259 C VAL A 18 2.303 -23.775 -5.682 1.00 0.29 C ATOM 260 O VAL A 18 1.189 -23.330 -5.873 1.00 0.38 O ATOM 261 CB VAL A 18 3.987 -23.965 -7.519 1.00 0.38 C ATOM 262 CG1 VAL A 18 2.804 -24.184 -8.463 1.00 0.85 C ATOM 263 CG2 VAL A 18 5.102 -23.226 -8.261 1.00 1.07 C ATOM 0 H VAL A 18 5.560 -23.303 -5.667 1.00 0.24 H new ATOM 0 HA VAL A 18 3.288 -22.122 -6.651 1.00 0.29 H new ATOM 0 HB VAL A 18 4.357 -24.930 -7.173 1.00 0.38 H new ATOM 0 HG11 VAL A 18 3.126 -24.778 -9.318 1.00 0.85 H new ATOM 0 HG12 VAL A 18 2.009 -24.710 -7.934 1.00 0.85 H new ATOM 0 HG13 VAL A 18 2.433 -23.220 -8.811 1.00 0.85 H new ATOM 0 HG21 VAL A 18 5.425 -23.819 -9.116 1.00 1.07 H new ATOM 0 HG22 VAL A 18 4.731 -22.261 -8.608 1.00 1.07 H new ATOM 0 HG23 VAL A 18 5.945 -23.070 -7.588 1.00 1.07 H new ATOM 273 N GLU A 19 2.494 -24.819 -4.921 1.00 0.30 N ATOM 274 CA GLU A 19 1.332 -25.486 -4.272 1.00 0.34 C ATOM 275 C GLU A 19 0.729 -24.546 -3.229 1.00 0.32 C ATOM 276 O GLU A 19 -0.451 -24.257 -3.248 1.00 0.35 O ATOM 277 CB GLU A 19 1.796 -26.776 -3.591 1.00 0.39 C ATOM 278 CG GLU A 19 1.317 -27.982 -4.401 1.00 0.71 C ATOM 279 CD GLU A 19 0.362 -28.822 -3.549 1.00 1.39 C ATOM 280 OE1 GLU A 19 0.805 -29.349 -2.542 1.00 2.15 O ATOM 281 OE2 GLU A 19 -0.797 -28.924 -3.920 1.00 1.91 O ATOM 0 H GLU A 19 3.403 -25.237 -4.722 1.00 0.30 H new ATOM 0 HA GLU A 19 0.582 -25.726 -5.025 1.00 0.34 H new ATOM 0 HB2 GLU A 19 2.883 -26.787 -3.511 1.00 0.39 H new ATOM 0 HB3 GLU A 19 1.401 -26.826 -2.576 1.00 0.39 H new ATOM 0 HG2 GLU A 19 0.814 -27.648 -5.308 1.00 0.71 H new ATOM 0 HG3 GLU A 19 2.169 -28.586 -4.713 1.00 0.71 H new ATOM 288 N ILE A 20 1.530 -24.059 -2.321 1.00 0.32 N ATOM 289 CA ILE A 20 0.996 -23.131 -1.286 1.00 0.34 C ATOM 290 C ILE A 20 0.487 -21.861 -1.969 1.00 0.35 C ATOM 291 O ILE A 20 0.132 -20.896 -1.324 1.00 0.42 O ATOM 292 CB ILE A 20 2.106 -22.769 -0.300 1.00 0.39 C ATOM 293 CG1 ILE A 20 2.423 -23.965 0.559 1.00 0.42 C ATOM 294 CG2 ILE A 20 1.660 -21.608 0.586 1.00 0.53 C ATOM 295 CD1 ILE A 20 3.817 -24.493 0.216 1.00 1.00 C ATOM 0 H ILE A 20 2.527 -24.263 -2.252 1.00 0.32 H new ATOM 0 HA ILE A 20 0.180 -23.613 -0.747 1.00 0.34 H new ATOM 0 HB ILE A 20 2.995 -22.471 -0.856 1.00 0.39 H new ATOM 0 HG12 ILE A 20 2.377 -23.690 1.613 1.00 0.42 H new ATOM 0 HG13 ILE A 20 1.679 -24.746 0.401 1.00 0.42 H new ATOM 0 HG21 ILE A 20 2.457 -21.357 1.285 1.00 0.53 H new ATOM 0 HG22 ILE A 20 1.436 -20.741 -0.036 1.00 0.53 H new ATOM 0 HG23 ILE A 20 0.768 -21.896 1.141 1.00 0.53 H new ATOM 0 HD11 ILE A 20 4.042 -25.358 0.840 1.00 1.00 H new ATOM 0 HD12 ILE A 20 3.847 -24.785 -0.834 1.00 1.00 H new ATOM 0 HD13 ILE A 20 4.556 -23.713 0.397 1.00 1.00 H new ATOM 307 N ALA A 21 0.450 -21.858 -3.274 1.00 0.31 N ATOM 308 CA ALA A 21 -0.034 -20.653 -4.004 1.00 0.33 C ATOM 309 C ALA A 21 -0.019 -20.929 -5.509 1.00 0.39 C ATOM 310 O ALA A 21 0.737 -20.325 -6.244 1.00 0.43 O ATOM 311 CB ALA A 21 0.881 -19.467 -3.694 1.00 0.37 C ATOM 0 H ALA A 21 0.734 -22.639 -3.866 1.00 0.31 H new ATOM 0 HA ALA A 21 -1.051 -20.420 -3.687 1.00 0.33 H new ATOM 0 HB1 ALA A 21 0.527 -18.585 -4.228 1.00 0.37 H new ATOM 0 HB2 ALA A 21 0.871 -19.270 -2.622 1.00 0.37 H new ATOM 0 HB3 ALA A 21 1.898 -19.699 -4.011 1.00 0.37 H new ATOM 317 N PRO A 22 -0.860 -21.840 -5.916 1.00 0.48 N ATOM 318 CA PRO A 22 -0.951 -22.208 -7.353 1.00 0.63 C ATOM 319 C PRO A 22 -1.653 -21.101 -8.145 1.00 0.67 C ATOM 320 O PRO A 22 -2.345 -21.358 -9.110 1.00 1.33 O ATOM 321 CB PRO A 22 -1.784 -23.489 -7.346 1.00 0.76 C ATOM 322 CG PRO A 22 -2.591 -23.419 -6.086 1.00 0.72 C ATOM 323 CD PRO A 22 -1.799 -22.604 -5.086 1.00 0.54 C ATOM 0 HA PRO A 22 0.023 -22.345 -7.823 1.00 0.63 H new ATOM 0 HB2 PRO A 22 -2.427 -23.546 -8.224 1.00 0.76 H new ATOM 0 HB3 PRO A 22 -1.148 -24.374 -7.359 1.00 0.76 H new ATOM 0 HG2 PRO A 22 -3.560 -22.957 -6.276 1.00 0.72 H new ATOM 0 HG3 PRO A 22 -2.785 -24.419 -5.698 1.00 0.72 H new ATOM 0 HD2 PRO A 22 -2.446 -21.946 -4.506 1.00 0.54 H new ATOM 0 HD3 PRO A 22 -1.275 -23.243 -4.376 1.00 0.54 H new ATOM 331 N GLY A 23 -1.479 -19.871 -7.745 1.00 0.43 N ATOM 332 CA GLY A 23 -2.135 -18.749 -8.474 1.00 0.45 C ATOM 333 C GLY A 23 -1.159 -17.578 -8.589 1.00 0.42 C ATOM 334 O GLY A 23 -1.149 -16.859 -9.569 1.00 0.52 O ATOM 0 H GLY A 23 -0.911 -19.595 -6.944 1.00 0.43 H new ATOM 0 HA2 GLY A 23 -2.445 -19.077 -9.466 1.00 0.45 H new ATOM 0 HA3 GLY A 23 -3.036 -18.435 -7.946 1.00 0.45 H new ATOM 338 N ALA A 24 -0.336 -17.381 -7.596 1.00 0.39 N ATOM 339 CA ALA A 24 0.641 -16.257 -7.647 1.00 0.40 C ATOM 340 C ALA A 24 2.017 -16.795 -8.042 1.00 0.37 C ATOM 341 O ALA A 24 2.706 -16.221 -8.863 1.00 0.45 O ATOM 342 CB ALA A 24 0.728 -15.594 -6.272 1.00 0.44 C ATOM 0 H ALA A 24 -0.298 -17.950 -6.751 1.00 0.39 H new ATOM 0 HA ALA A 24 0.313 -15.524 -8.383 1.00 0.40 H new ATOM 0 HB1 ALA A 24 1.443 -14.772 -6.309 1.00 0.44 H new ATOM 0 HB2 ALA A 24 -0.253 -15.210 -5.990 1.00 0.44 H new ATOM 0 HB3 ALA A 24 1.056 -16.327 -5.535 1.00 0.44 H new ATOM 348 N PHE A 25 2.425 -17.892 -7.464 1.00 0.37 N ATOM 349 CA PHE A 25 3.757 -18.463 -7.807 1.00 0.34 C ATOM 350 C PHE A 25 3.593 -19.528 -8.893 1.00 0.34 C ATOM 351 O PHE A 25 2.648 -20.292 -8.890 1.00 0.38 O ATOM 352 CB PHE A 25 4.377 -19.099 -6.560 1.00 0.38 C ATOM 353 CG PHE A 25 5.686 -18.417 -6.243 1.00 0.44 C ATOM 354 CD1 PHE A 25 6.723 -18.423 -7.184 1.00 1.30 C ATOM 355 CD2 PHE A 25 5.865 -17.780 -5.009 1.00 1.15 C ATOM 356 CE1 PHE A 25 7.938 -17.792 -6.891 1.00 1.40 C ATOM 357 CE2 PHE A 25 7.079 -17.149 -4.717 1.00 1.17 C ATOM 358 CZ PHE A 25 8.116 -17.155 -5.657 1.00 0.72 C ATOM 0 H PHE A 25 1.893 -18.417 -6.770 1.00 0.37 H new ATOM 0 HA PHE A 25 4.408 -17.669 -8.172 1.00 0.34 H new ATOM 0 HB2 PHE A 25 3.694 -19.009 -5.715 1.00 0.38 H new ATOM 0 HB3 PHE A 25 4.541 -20.164 -6.725 1.00 0.38 H new ATOM 0 HD1 PHE A 25 6.586 -18.914 -8.136 1.00 1.30 H new ATOM 0 HD2 PHE A 25 5.066 -17.776 -4.283 1.00 1.15 H new ATOM 0 HE1 PHE A 25 8.738 -17.797 -7.617 1.00 1.40 H new ATOM 0 HE2 PHE A 25 7.216 -16.657 -3.765 1.00 1.17 H new ATOM 0 HZ PHE A 25 9.053 -16.668 -5.431 1.00 0.72 H new ATOM 368 N ALA A 26 4.508 -19.584 -9.821 1.00 0.34 N ATOM 369 CA ALA A 26 4.409 -20.598 -10.908 1.00 0.36 C ATOM 370 C ALA A 26 5.667 -20.535 -11.777 1.00 0.34 C ATOM 371 O ALA A 26 5.905 -19.567 -12.472 1.00 0.41 O ATOM 372 CB ALA A 26 3.179 -20.304 -11.770 1.00 0.40 C ATOM 0 H ALA A 26 5.321 -18.970 -9.873 1.00 0.34 H new ATOM 0 HA ALA A 26 4.317 -21.592 -10.471 1.00 0.36 H new ATOM 0 HB1 ALA A 26 3.106 -21.046 -12.565 1.00 0.40 H new ATOM 0 HB2 ALA A 26 2.283 -20.346 -11.151 1.00 0.40 H new ATOM 0 HB3 ALA A 26 3.271 -19.310 -12.208 1.00 0.40 H new ATOM 378 N MET A 27 6.477 -21.558 -11.743 1.00 0.34 N ATOM 379 CA MET A 27 7.718 -21.554 -12.566 1.00 0.34 C ATOM 380 C MET A 27 7.351 -21.405 -14.043 1.00 0.37 C ATOM 381 O MET A 27 6.313 -21.859 -14.482 1.00 0.43 O ATOM 382 CB MET A 27 8.473 -22.870 -12.358 1.00 0.41 C ATOM 383 CG MET A 27 7.487 -24.039 -12.416 1.00 1.29 C ATOM 384 SD MET A 27 8.401 -25.588 -12.619 1.00 1.83 S ATOM 385 CE MET A 27 7.303 -26.342 -13.844 1.00 2.42 C ATOM 0 H MET A 27 6.332 -22.396 -11.180 1.00 0.34 H new ATOM 0 HA MET A 27 8.351 -20.720 -12.263 1.00 0.34 H new ATOM 0 HB2 MET A 27 9.238 -22.988 -13.125 1.00 0.41 H new ATOM 0 HB3 MET A 27 8.985 -22.860 -11.396 1.00 0.41 H new ATOM 0 HG2 MET A 27 6.892 -24.072 -11.504 1.00 1.29 H new ATOM 0 HG3 MET A 27 6.793 -23.902 -13.245 1.00 1.29 H new ATOM 0 HE1 MET A 27 7.685 -27.326 -14.118 1.00 2.42 H new ATOM 0 HE2 MET A 27 6.303 -26.445 -13.422 1.00 2.42 H new ATOM 0 HE3 MET A 27 7.259 -25.710 -14.731 1.00 2.42 H new ATOM 395 N ASP A 28 8.193 -20.772 -14.815 1.00 0.36 N ATOM 396 CA ASP A 28 7.890 -20.598 -16.261 1.00 0.44 C ATOM 397 C ASP A 28 9.075 -21.107 -17.080 1.00 0.44 C ATOM 398 O ASP A 28 10.084 -21.504 -16.526 1.00 0.38 O ATOM 399 CB ASP A 28 7.664 -19.114 -16.555 1.00 0.48 C ATOM 400 CG ASP A 28 7.018 -18.956 -17.932 1.00 0.61 C ATOM 401 OD1 ASP A 28 5.857 -19.308 -18.063 1.00 1.31 O ATOM 402 OD2 ASP A 28 7.694 -18.485 -18.832 1.00 1.18 O ATOM 0 H ASP A 28 9.077 -20.369 -14.505 1.00 0.36 H new ATOM 0 HA ASP A 28 6.993 -21.159 -16.524 1.00 0.44 H new ATOM 0 HB2 ASP A 28 7.024 -18.675 -15.790 1.00 0.48 H new ATOM 0 HB3 ASP A 28 8.613 -18.578 -16.524 1.00 0.48 H new ATOM 407 N PRO A 29 8.912 -21.067 -18.377 1.00 0.52 N ATOM 408 CA PRO A 29 9.979 -21.522 -19.294 1.00 0.57 C ATOM 409 C PRO A 29 10.958 -20.375 -19.497 1.00 0.58 C ATOM 410 O PRO A 29 12.140 -20.569 -19.701 1.00 0.62 O ATOM 411 CB PRO A 29 9.230 -21.845 -20.585 1.00 0.68 C ATOM 412 CG PRO A 29 7.983 -21.007 -20.542 1.00 0.69 C ATOM 413 CD PRO A 29 7.738 -20.588 -19.104 1.00 0.60 C ATOM 0 HA PRO A 29 10.551 -22.377 -18.933 1.00 0.57 H new ATOM 0 HB2 PRO A 29 9.834 -21.606 -21.460 1.00 0.68 H new ATOM 0 HB3 PRO A 29 8.989 -22.906 -20.644 1.00 0.68 H new ATOM 0 HG2 PRO A 29 8.093 -20.130 -21.179 1.00 0.69 H new ATOM 0 HG3 PRO A 29 7.132 -21.573 -20.923 1.00 0.69 H new ATOM 0 HD2 PRO A 29 7.632 -19.507 -19.018 1.00 0.60 H new ATOM 0 HD3 PRO A 29 6.822 -21.030 -18.713 1.00 0.60 H new ATOM 421 N GLU A 30 10.465 -19.174 -19.403 1.00 0.57 N ATOM 422 CA GLU A 30 11.354 -17.990 -19.547 1.00 0.63 C ATOM 423 C GLU A 30 12.192 -17.905 -18.276 1.00 0.56 C ATOM 424 O GLU A 30 13.372 -17.619 -18.303 1.00 0.60 O ATOM 425 CB GLU A 30 10.512 -16.721 -19.701 1.00 0.72 C ATOM 426 CG GLU A 30 11.188 -15.777 -20.699 1.00 0.99 C ATOM 427 CD GLU A 30 10.408 -14.464 -20.769 1.00 1.84 C ATOM 428 OE1 GLU A 30 9.333 -14.465 -21.348 1.00 2.60 O ATOM 429 OE2 GLU A 30 10.897 -13.479 -20.242 1.00 2.45 O ATOM 0 H GLU A 30 9.482 -18.960 -19.232 1.00 0.57 H new ATOM 0 HA GLU A 30 11.989 -18.084 -20.428 1.00 0.63 H new ATOM 0 HB2 GLU A 30 9.510 -16.976 -20.047 1.00 0.72 H new ATOM 0 HB3 GLU A 30 10.400 -16.227 -18.736 1.00 0.72 H new ATOM 0 HG2 GLU A 30 12.217 -15.585 -20.394 1.00 0.99 H new ATOM 0 HG3 GLU A 30 11.229 -16.241 -21.684 1.00 0.99 H new ATOM 436 N ILE A 31 11.576 -18.194 -17.165 1.00 0.49 N ATOM 437 CA ILE A 31 12.300 -18.186 -15.870 1.00 0.44 C ATOM 438 C ILE A 31 12.370 -19.628 -15.377 1.00 0.35 C ATOM 439 O ILE A 31 12.656 -19.898 -14.228 1.00 0.32 O ATOM 440 CB ILE A 31 11.541 -17.328 -14.857 1.00 0.47 C ATOM 441 CG1 ILE A 31 10.037 -17.571 -15.008 1.00 0.69 C ATOM 442 CG2 ILE A 31 11.845 -15.850 -15.110 1.00 0.90 C ATOM 443 CD1 ILE A 31 9.279 -16.742 -13.971 1.00 1.23 C ATOM 0 H ILE A 31 10.588 -18.438 -17.101 1.00 0.49 H new ATOM 0 HA ILE A 31 13.301 -17.771 -15.990 1.00 0.44 H new ATOM 0 HB ILE A 31 11.854 -17.596 -13.848 1.00 0.47 H new ATOM 0 HG12 ILE A 31 9.713 -17.300 -16.013 1.00 0.69 H new ATOM 0 HG13 ILE A 31 9.814 -18.630 -14.876 1.00 0.69 H new ATOM 0 HG21 ILE A 31 11.304 -15.238 -14.388 1.00 0.90 H new ATOM 0 HG22 ILE A 31 12.916 -15.675 -15.003 1.00 0.90 H new ATOM 0 HG23 ILE A 31 11.532 -15.582 -16.119 1.00 0.90 H new ATOM 0 HD11 ILE A 31 8.208 -16.915 -14.079 1.00 1.23 H new ATOM 0 HD12 ILE A 31 9.595 -17.035 -12.970 1.00 1.23 H new ATOM 0 HD13 ILE A 31 9.493 -15.684 -14.124 1.00 1.23 H new ATOM 455 N GLU A 32 12.094 -20.556 -16.256 1.00 0.36 N ATOM 456 CA GLU A 32 12.123 -21.992 -15.872 1.00 0.36 C ATOM 457 C GLU A 32 12.133 -22.103 -14.350 1.00 0.31 C ATOM 458 O GLU A 32 12.864 -22.883 -13.774 1.00 0.35 O ATOM 459 CB GLU A 32 13.374 -22.657 -16.448 1.00 0.45 C ATOM 460 CG GLU A 32 13.176 -22.909 -17.944 1.00 0.68 C ATOM 461 CD GLU A 32 14.418 -23.596 -18.516 1.00 1.31 C ATOM 462 OE1 GLU A 32 14.757 -24.662 -18.030 1.00 2.02 O ATOM 463 OE2 GLU A 32 15.007 -23.043 -19.430 1.00 1.91 O ATOM 0 H GLU A 32 11.848 -20.376 -17.229 1.00 0.36 H new ATOM 0 HA GLU A 32 11.241 -22.494 -16.269 1.00 0.36 H new ATOM 0 HB2 GLU A 32 14.244 -22.020 -16.288 1.00 0.45 H new ATOM 0 HB3 GLU A 32 13.569 -23.598 -15.933 1.00 0.45 H new ATOM 0 HG2 GLU A 32 12.296 -23.532 -18.105 1.00 0.68 H new ATOM 0 HG3 GLU A 32 12.998 -21.966 -18.462 1.00 0.68 H new ATOM 470 N LYS A 33 11.324 -21.319 -13.699 1.00 0.26 N ATOM 471 CA LYS A 33 11.275 -21.364 -12.210 1.00 0.27 C ATOM 472 C LYS A 33 9.958 -20.757 -11.723 1.00 0.26 C ATOM 473 O LYS A 33 9.225 -20.152 -12.479 1.00 0.24 O ATOM 474 CB LYS A 33 12.447 -20.566 -11.636 1.00 0.30 C ATOM 475 CG LYS A 33 13.643 -21.496 -11.425 1.00 0.49 C ATOM 476 CD LYS A 33 14.900 -20.858 -12.022 1.00 0.82 C ATOM 477 CE LYS A 33 15.933 -21.945 -12.321 1.00 1.15 C ATOM 478 NZ LYS A 33 17.303 -21.362 -12.252 1.00 1.68 N ATOM 0 H LYS A 33 10.692 -20.646 -14.133 1.00 0.26 H new ATOM 0 HA LYS A 33 11.343 -22.400 -11.877 1.00 0.27 H new ATOM 0 HB2 LYS A 33 12.717 -19.757 -12.315 1.00 0.30 H new ATOM 0 HB3 LYS A 33 12.159 -20.106 -10.691 1.00 0.30 H new ATOM 0 HG2 LYS A 33 13.788 -21.683 -10.361 1.00 0.49 H new ATOM 0 HG3 LYS A 33 13.454 -22.461 -11.895 1.00 0.49 H new ATOM 0 HD2 LYS A 33 14.648 -20.320 -12.936 1.00 0.82 H new ATOM 0 HD3 LYS A 33 15.315 -20.129 -11.327 1.00 0.82 H new ATOM 0 HE2 LYS A 33 15.837 -22.760 -11.604 1.00 1.15 H new ATOM 0 HE3 LYS A 33 15.756 -22.368 -13.310 1.00 1.15 H new ATOM 0 HZ1 LYS A 33 18.006 -22.101 -12.455 1.00 1.68 H new ATOM 0 HZ2 LYS A 33 17.391 -20.599 -12.953 1.00 1.68 H new ATOM 0 HZ3 LYS A 33 17.470 -20.979 -11.300 1.00 1.68 H new ATOM 492 N ALA A 34 9.651 -20.915 -10.464 1.00 0.32 N ATOM 493 CA ALA A 34 8.381 -20.349 -9.928 1.00 0.35 C ATOM 494 C ALA A 34 8.534 -18.838 -9.736 1.00 0.34 C ATOM 495 O ALA A 34 9.513 -18.367 -9.193 1.00 0.43 O ATOM 496 CB ALA A 34 8.058 -21.004 -8.584 1.00 0.47 C ATOM 0 H ALA A 34 10.226 -21.412 -9.783 1.00 0.32 H new ATOM 0 HA ALA A 34 7.572 -20.544 -10.632 1.00 0.35 H new ATOM 0 HB1 ALA A 34 7.129 -20.590 -8.192 1.00 0.47 H new ATOM 0 HB2 ALA A 34 7.947 -22.080 -8.721 1.00 0.47 H new ATOM 0 HB3 ALA A 34 8.868 -20.809 -7.881 1.00 0.47 H new ATOM 502 N TYR A 35 7.569 -18.076 -10.177 1.00 0.33 N ATOM 503 CA TYR A 35 7.655 -16.597 -10.020 1.00 0.38 C ATOM 504 C TYR A 35 6.311 -16.058 -9.529 1.00 0.36 C ATOM 505 O TYR A 35 5.262 -16.477 -9.978 1.00 0.40 O ATOM 506 CB TYR A 35 7.997 -15.960 -11.369 1.00 0.43 C ATOM 507 CG TYR A 35 6.808 -16.066 -12.293 1.00 0.40 C ATOM 508 CD1 TYR A 35 6.003 -17.213 -12.271 1.00 1.24 C ATOM 509 CD2 TYR A 35 6.508 -15.018 -13.172 1.00 1.30 C ATOM 510 CE1 TYR A 35 4.901 -17.311 -13.128 1.00 1.24 C ATOM 511 CE2 TYR A 35 5.405 -15.116 -14.028 1.00 1.33 C ATOM 512 CZ TYR A 35 4.602 -16.263 -14.007 1.00 0.48 C ATOM 513 OH TYR A 35 3.515 -16.360 -14.851 1.00 0.57 O ATOM 0 H TYR A 35 6.725 -18.415 -10.639 1.00 0.33 H new ATOM 0 HA TYR A 35 8.432 -16.353 -9.295 1.00 0.38 H new ATOM 0 HB2 TYR A 35 8.271 -14.914 -11.230 1.00 0.43 H new ATOM 0 HB3 TYR A 35 8.860 -16.459 -11.810 1.00 0.43 H new ATOM 0 HD1 TYR A 35 6.233 -18.021 -11.593 1.00 1.24 H new ATOM 0 HD2 TYR A 35 7.128 -14.134 -13.189 1.00 1.30 H new ATOM 0 HE1 TYR A 35 4.281 -18.195 -13.111 1.00 1.24 H new ATOM 0 HE2 TYR A 35 5.173 -14.307 -14.705 1.00 1.33 H new ATOM 0 HH TYR A 35 3.449 -15.547 -15.394 1.00 0.57 H new ATOM 523 N VAL A 36 6.331 -15.132 -8.610 1.00 0.51 N ATOM 524 CA VAL A 36 5.053 -14.568 -8.094 1.00 0.49 C ATOM 525 C VAL A 36 4.482 -13.585 -9.117 1.00 0.56 C ATOM 526 O VAL A 36 4.594 -12.384 -8.970 1.00 0.83 O ATOM 527 CB VAL A 36 5.312 -13.839 -6.774 1.00 0.76 C ATOM 528 CG1 VAL A 36 5.358 -12.330 -7.022 1.00 0.95 C ATOM 529 CG2 VAL A 36 4.186 -14.157 -5.787 1.00 1.61 C ATOM 0 H VAL A 36 7.177 -14.742 -8.195 1.00 0.51 H new ATOM 0 HA VAL A 36 4.340 -15.375 -7.928 1.00 0.49 H new ATOM 0 HB VAL A 36 6.265 -14.168 -6.360 1.00 0.76 H new ATOM 0 HG11 VAL A 36 5.543 -11.812 -6.081 1.00 0.95 H new ATOM 0 HG12 VAL A 36 6.159 -12.101 -7.725 1.00 0.95 H new ATOM 0 HG13 VAL A 36 4.406 -12.000 -7.437 1.00 0.95 H new ATOM 0 HG21 VAL A 36 4.370 -13.638 -4.846 1.00 1.61 H new ATOM 0 HG22 VAL A 36 3.234 -13.828 -6.203 1.00 1.61 H new ATOM 0 HG23 VAL A 36 4.152 -15.232 -5.608 1.00 1.61 H new ATOM 539 N LYS A 37 3.871 -14.085 -10.156 1.00 0.61 N ATOM 540 CA LYS A 37 3.296 -13.179 -11.190 1.00 0.91 C ATOM 541 C LYS A 37 1.919 -12.690 -10.734 1.00 0.68 C ATOM 542 O LYS A 37 1.535 -11.565 -10.985 1.00 1.01 O ATOM 543 CB LYS A 37 3.155 -13.937 -12.512 1.00 1.22 C ATOM 544 CG LYS A 37 2.214 -15.127 -12.321 1.00 1.19 C ATOM 545 CD LYS A 37 1.081 -15.053 -13.347 1.00 1.78 C ATOM 546 CE LYS A 37 0.317 -16.378 -13.360 1.00 2.11 C ATOM 547 NZ LYS A 37 -0.704 -16.352 -14.446 1.00 2.36 N ATOM 0 H LYS A 37 3.745 -15.082 -10.333 1.00 0.61 H new ATOM 0 HA LYS A 37 3.957 -12.324 -11.330 1.00 0.91 H new ATOM 0 HB2 LYS A 37 2.766 -13.273 -13.284 1.00 1.22 H new ATOM 0 HB3 LYS A 37 4.132 -14.283 -12.851 1.00 1.22 H new ATOM 0 HG2 LYS A 37 2.764 -16.061 -12.438 1.00 1.19 H new ATOM 0 HG3 LYS A 37 1.805 -15.122 -11.311 1.00 1.19 H new ATOM 0 HD2 LYS A 37 0.405 -14.234 -13.100 1.00 1.78 H new ATOM 0 HD3 LYS A 37 1.486 -14.845 -14.337 1.00 1.78 H new ATOM 0 HE2 LYS A 37 1.008 -17.207 -13.515 1.00 2.11 H new ATOM 0 HE3 LYS A 37 -0.166 -16.541 -12.396 1.00 2.11 H new ATOM 0 HZ1 LYS A 37 -1.224 -17.253 -14.455 1.00 2.36 H new ATOM 0 HZ2 LYS A 37 -1.369 -15.570 -14.279 1.00 2.36 H new ATOM 0 HZ3 LYS A 37 -0.232 -16.215 -15.363 1.00 2.36 H new ATOM 561 N ASP A 38 1.174 -13.526 -10.064 1.00 0.41 N ATOM 562 CA ASP A 38 -0.176 -13.109 -9.595 1.00 0.55 C ATOM 563 C ASP A 38 -0.171 -12.984 -8.069 1.00 0.59 C ATOM 564 O ASP A 38 -0.294 -13.960 -7.357 1.00 0.73 O ATOM 565 CB ASP A 38 -1.209 -14.156 -10.019 1.00 0.64 C ATOM 566 CG ASP A 38 -2.598 -13.726 -9.546 1.00 0.88 C ATOM 567 OD1 ASP A 38 -2.789 -12.541 -9.330 1.00 1.72 O ATOM 568 OD2 ASP A 38 -3.449 -14.590 -9.408 1.00 1.10 O ATOM 0 H ASP A 38 1.443 -14.480 -9.821 1.00 0.41 H new ATOM 0 HA ASP A 38 -0.433 -12.146 -10.037 1.00 0.55 H new ATOM 0 HB2 ASP A 38 -1.202 -14.270 -11.103 1.00 0.64 H new ATOM 0 HB3 ASP A 38 -0.953 -15.127 -9.594 1.00 0.64 H new ATOM 573 N VAL A 39 -0.030 -11.790 -7.564 1.00 0.62 N ATOM 574 CA VAL A 39 -0.016 -11.603 -6.085 1.00 0.72 C ATOM 575 C VAL A 39 -1.395 -11.940 -5.513 1.00 0.70 C ATOM 576 O VAL A 39 -1.530 -12.284 -4.356 1.00 0.83 O ATOM 577 CB VAL A 39 0.329 -10.148 -5.758 1.00 0.85 C ATOM 578 CG1 VAL A 39 1.754 -9.843 -6.226 1.00 1.01 C ATOM 579 CG2 VAL A 39 -0.653 -9.218 -6.476 1.00 1.13 C ATOM 0 H VAL A 39 0.076 -10.935 -8.111 1.00 0.62 H new ATOM 0 HA VAL A 39 0.731 -12.263 -5.644 1.00 0.72 H new ATOM 0 HB VAL A 39 0.259 -9.991 -4.682 1.00 0.85 H new ATOM 0 HG11 VAL A 39 2.000 -8.807 -5.993 1.00 1.01 H new ATOM 0 HG12 VAL A 39 2.454 -10.505 -5.716 1.00 1.01 H new ATOM 0 HG13 VAL A 39 1.825 -9.999 -7.302 1.00 1.01 H new ATOM 0 HG21 VAL A 39 -0.408 -8.181 -6.244 1.00 1.13 H new ATOM 0 HG22 VAL A 39 -0.582 -9.375 -7.552 1.00 1.13 H new ATOM 0 HG23 VAL A 39 -1.668 -9.434 -6.144 1.00 1.13 H new ATOM 589 N GLU A 40 -2.421 -11.844 -6.316 1.00 0.65 N ATOM 590 CA GLU A 40 -3.789 -12.158 -5.816 1.00 0.71 C ATOM 591 C GLU A 40 -4.018 -13.671 -5.866 1.00 0.67 C ATOM 592 O GLU A 40 -4.947 -14.187 -5.277 1.00 0.72 O ATOM 593 CB GLU A 40 -4.826 -11.458 -6.697 1.00 0.86 C ATOM 594 CG GLU A 40 -4.976 -10.002 -6.253 1.00 1.14 C ATOM 595 CD GLU A 40 -5.989 -9.294 -7.155 1.00 1.76 C ATOM 596 OE1 GLU A 40 -7.160 -9.629 -7.072 1.00 2.22 O ATOM 597 OE2 GLU A 40 -5.578 -8.431 -7.912 1.00 2.48 O ATOM 0 H GLU A 40 -2.370 -11.562 -7.295 1.00 0.65 H new ATOM 0 HA GLU A 40 -3.888 -11.809 -4.788 1.00 0.71 H new ATOM 0 HB2 GLU A 40 -4.519 -11.500 -7.742 1.00 0.86 H new ATOM 0 HB3 GLU A 40 -5.785 -11.971 -6.626 1.00 0.86 H new ATOM 0 HG2 GLU A 40 -5.306 -9.960 -5.215 1.00 1.14 H new ATOM 0 HG3 GLU A 40 -4.013 -9.495 -6.302 1.00 1.14 H new ATOM 604 N GLY A 41 -3.179 -14.384 -6.565 1.00 0.62 N ATOM 605 CA GLY A 41 -3.350 -15.863 -6.653 1.00 0.62 C ATOM 606 C GLY A 41 -3.015 -16.501 -5.303 1.00 0.57 C ATOM 607 O GLY A 41 -3.439 -17.599 -5.003 1.00 0.76 O ATOM 0 H GLY A 41 -2.383 -14.008 -7.079 1.00 0.62 H new ATOM 0 HA2 GLY A 41 -4.375 -16.104 -6.936 1.00 0.62 H new ATOM 0 HA3 GLY A 41 -2.701 -16.269 -7.429 1.00 0.62 H new ATOM 611 N ALA A 42 -2.254 -15.823 -4.487 1.00 0.52 N ATOM 612 CA ALA A 42 -1.893 -16.394 -3.159 1.00 0.53 C ATOM 613 C ALA A 42 -2.153 -15.355 -2.066 1.00 0.51 C ATOM 614 O ALA A 42 -1.603 -14.272 -2.083 1.00 0.62 O ATOM 615 CB ALA A 42 -0.412 -16.779 -3.156 1.00 0.62 C ATOM 0 H ALA A 42 -1.867 -14.900 -4.683 1.00 0.52 H new ATOM 0 HA ALA A 42 -2.500 -17.279 -2.968 1.00 0.53 H new ATOM 0 HB1 ALA A 42 -0.147 -17.197 -2.185 1.00 0.62 H new ATOM 0 HB2 ALA A 42 -0.227 -17.521 -3.933 1.00 0.62 H new ATOM 0 HB3 ALA A 42 0.194 -15.894 -3.348 1.00 0.62 H new ATOM 621 N SER A 43 -2.984 -15.679 -1.114 1.00 0.48 N ATOM 622 CA SER A 43 -3.279 -14.711 -0.020 1.00 0.50 C ATOM 623 C SER A 43 -2.059 -14.592 0.897 1.00 0.51 C ATOM 624 O SER A 43 -1.189 -15.440 0.902 1.00 0.56 O ATOM 625 CB SER A 43 -4.478 -15.206 0.789 1.00 0.54 C ATOM 626 OG SER A 43 -5.005 -16.376 0.179 1.00 0.78 O ATOM 0 H SER A 43 -3.472 -16.572 -1.046 1.00 0.48 H new ATOM 0 HA SER A 43 -3.508 -13.736 -0.449 1.00 0.50 H new ATOM 0 HB2 SER A 43 -4.176 -15.421 1.814 1.00 0.54 H new ATOM 0 HB3 SER A 43 -5.243 -14.431 0.838 1.00 0.54 H new ATOM 0 HG SER A 43 -5.773 -16.697 0.696 1.00 0.78 H new ATOM 632 N GLN A 44 -1.988 -13.547 1.673 1.00 0.55 N ATOM 633 CA GLN A 44 -0.823 -13.378 2.586 1.00 0.60 C ATOM 634 C GLN A 44 -0.590 -14.676 3.360 1.00 0.56 C ATOM 635 O GLN A 44 0.527 -15.132 3.501 1.00 0.60 O ATOM 636 CB GLN A 44 -1.103 -12.239 3.568 1.00 0.72 C ATOM 637 CG GLN A 44 -1.070 -10.903 2.824 1.00 1.63 C ATOM 638 CD GLN A 44 -1.919 -9.877 3.577 1.00 2.02 C ATOM 639 OE1 GLN A 44 -3.079 -10.114 3.848 1.00 2.53 O ATOM 640 NE2 GLN A 44 -1.387 -8.739 3.928 1.00 2.52 N ATOM 0 H GLN A 44 -2.685 -12.803 1.715 1.00 0.55 H new ATOM 0 HA GLN A 44 0.065 -13.140 2.001 1.00 0.60 H new ATOM 0 HB2 GLN A 44 -2.076 -12.381 4.038 1.00 0.72 H new ATOM 0 HB3 GLN A 44 -0.360 -12.242 4.366 1.00 0.72 H new ATOM 0 HG2 GLN A 44 -0.043 -10.548 2.738 1.00 1.63 H new ATOM 0 HG3 GLN A 44 -1.449 -11.030 1.810 1.00 1.63 H new ATOM 0 HE21 GLN A 44 -0.413 -8.540 3.701 1.00 2.52 H new ATOM 0 HE22 GLN A 44 -1.945 -8.048 4.430 1.00 2.52 H new ATOM 649 N GLU A 45 -1.634 -15.279 3.861 1.00 0.56 N ATOM 650 CA GLU A 45 -1.463 -16.548 4.622 1.00 0.59 C ATOM 651 C GLU A 45 -0.932 -17.630 3.680 1.00 0.51 C ATOM 652 O GLU A 45 -0.075 -18.414 4.039 1.00 0.56 O ATOM 653 CB GLU A 45 -2.809 -16.989 5.198 1.00 0.69 C ATOM 654 CG GLU A 45 -3.247 -16.002 6.281 1.00 0.79 C ATOM 655 CD GLU A 45 -2.320 -16.127 7.492 1.00 1.07 C ATOM 656 OE1 GLU A 45 -2.244 -17.212 8.045 1.00 1.65 O ATOM 657 OE2 GLU A 45 -1.703 -15.135 7.844 1.00 1.62 O ATOM 0 H GLU A 45 -2.595 -14.948 3.776 1.00 0.56 H new ATOM 0 HA GLU A 45 -0.758 -16.392 5.438 1.00 0.59 H new ATOM 0 HB2 GLU A 45 -3.558 -17.034 4.407 1.00 0.69 H new ATOM 0 HB3 GLU A 45 -2.727 -17.992 5.617 1.00 0.69 H new ATOM 0 HG2 GLU A 45 -3.220 -14.984 5.892 1.00 0.79 H new ATOM 0 HG3 GLU A 45 -4.277 -16.203 6.576 1.00 0.79 H new ATOM 664 N GLU A 46 -1.429 -17.675 2.475 1.00 0.49 N ATOM 665 CA GLU A 46 -0.947 -18.701 1.509 1.00 0.49 C ATOM 666 C GLU A 46 0.423 -18.278 0.977 1.00 0.47 C ATOM 667 O GLU A 46 1.426 -18.906 1.253 1.00 0.49 O ATOM 668 CB GLU A 46 -1.934 -18.816 0.346 1.00 0.60 C ATOM 669 CG GLU A 46 -3.355 -18.962 0.896 1.00 0.87 C ATOM 670 CD GLU A 46 -4.291 -19.432 -0.220 1.00 0.90 C ATOM 671 OE1 GLU A 46 -3.824 -19.571 -1.339 1.00 1.25 O ATOM 672 OE2 GLU A 46 -5.457 -19.648 0.064 1.00 1.52 O ATOM 0 H GLU A 46 -2.148 -17.046 2.118 1.00 0.49 H new ATOM 0 HA GLU A 46 -0.868 -19.667 2.008 1.00 0.49 H new ATOM 0 HB2 GLU A 46 -1.868 -17.933 -0.290 1.00 0.60 H new ATOM 0 HB3 GLU A 46 -1.683 -19.676 -0.275 1.00 0.60 H new ATOM 0 HG2 GLU A 46 -3.366 -19.677 1.719 1.00 0.87 H new ATOM 0 HG3 GLU A 46 -3.700 -18.009 1.297 1.00 0.87 H new ATOM 679 N VAL A 47 0.475 -17.215 0.223 1.00 0.49 N ATOM 680 CA VAL A 47 1.785 -16.754 -0.315 1.00 0.56 C ATOM 681 C VAL A 47 2.847 -16.883 0.777 1.00 0.54 C ATOM 682 O VAL A 47 3.946 -17.346 0.539 1.00 0.60 O ATOM 683 CB VAL A 47 1.674 -15.291 -0.749 1.00 0.65 C ATOM 684 CG1 VAL A 47 2.769 -14.471 -0.066 1.00 0.67 C ATOM 685 CG2 VAL A 47 1.840 -15.194 -2.267 1.00 0.84 C ATOM 0 H VAL A 47 -0.330 -16.648 -0.043 1.00 0.49 H new ATOM 0 HA VAL A 47 2.064 -17.364 -1.174 1.00 0.56 H new ATOM 0 HB VAL A 47 0.696 -14.903 -0.464 1.00 0.65 H new ATOM 0 HG11 VAL A 47 2.690 -13.429 -0.375 1.00 0.67 H new ATOM 0 HG12 VAL A 47 2.653 -14.538 1.016 1.00 0.67 H new ATOM 0 HG13 VAL A 47 3.746 -14.861 -0.351 1.00 0.67 H new ATOM 0 HG21 VAL A 47 1.761 -14.152 -2.576 1.00 0.84 H new ATOM 0 HG22 VAL A 47 2.817 -15.584 -2.552 1.00 0.84 H new ATOM 0 HG23 VAL A 47 1.060 -15.778 -2.756 1.00 0.84 H new ATOM 695 N GLU A 48 2.526 -16.480 1.977 1.00 0.53 N ATOM 696 CA GLU A 48 3.484 -16.570 3.085 1.00 0.57 C ATOM 697 C GLU A 48 3.832 -18.037 3.353 1.00 0.52 C ATOM 698 O GLU A 48 4.961 -18.455 3.194 1.00 0.59 O ATOM 699 CB GLU A 48 2.803 -15.965 4.298 1.00 0.63 C ATOM 700 CG GLU A 48 3.617 -14.781 4.799 1.00 0.97 C ATOM 701 CD GLU A 48 3.670 -14.801 6.327 1.00 1.11 C ATOM 702 OE1 GLU A 48 2.981 -15.618 6.915 1.00 1.52 O ATOM 703 OE2 GLU A 48 4.401 -13.999 6.885 1.00 1.63 O ATOM 0 H GLU A 48 1.619 -16.086 2.228 1.00 0.53 H new ATOM 0 HA GLU A 48 4.409 -16.043 2.853 1.00 0.57 H new ATOM 0 HB2 GLU A 48 1.794 -15.643 4.039 1.00 0.63 H new ATOM 0 HB3 GLU A 48 2.707 -16.713 5.085 1.00 0.63 H new ATOM 0 HG2 GLU A 48 4.627 -14.822 4.390 1.00 0.97 H new ATOM 0 HG3 GLU A 48 3.171 -13.848 4.453 1.00 0.97 H new ATOM 710 N GLU A 49 2.870 -18.821 3.759 1.00 0.47 N ATOM 711 CA GLU A 49 3.149 -20.258 4.035 1.00 0.48 C ATOM 712 C GLU A 49 4.061 -20.820 2.942 1.00 0.45 C ATOM 713 O GLU A 49 5.039 -21.485 3.217 1.00 0.57 O ATOM 714 CB GLU A 49 1.834 -21.041 4.055 1.00 0.55 C ATOM 715 CG GLU A 49 1.386 -21.249 5.503 1.00 1.00 C ATOM 716 CD GLU A 49 0.439 -22.448 5.577 1.00 1.36 C ATOM 717 OE1 GLU A 49 -0.342 -22.620 4.656 1.00 2.05 O ATOM 718 OE2 GLU A 49 0.512 -23.175 6.554 1.00 1.97 O ATOM 0 H GLU A 49 1.905 -18.528 3.911 1.00 0.47 H new ATOM 0 HA GLU A 49 3.641 -20.352 5.003 1.00 0.48 H new ATOM 0 HB2 GLU A 49 1.068 -20.500 3.500 1.00 0.55 H new ATOM 0 HB3 GLU A 49 1.964 -22.004 3.562 1.00 0.55 H new ATOM 0 HG2 GLU A 49 2.253 -21.417 6.142 1.00 1.00 H new ATOM 0 HG3 GLU A 49 0.886 -20.354 5.872 1.00 1.00 H new ATOM 725 N ALA A 50 3.748 -20.558 1.702 1.00 0.42 N ATOM 726 CA ALA A 50 4.596 -21.077 0.592 1.00 0.53 C ATOM 727 C ALA A 50 6.014 -20.516 0.731 1.00 0.65 C ATOM 728 O ALA A 50 6.989 -21.215 0.537 1.00 0.82 O ATOM 729 CB ALA A 50 4.006 -20.639 -0.750 1.00 0.65 C ATOM 0 H ALA A 50 2.941 -20.007 1.410 1.00 0.42 H new ATOM 0 HA ALA A 50 4.627 -22.166 0.637 1.00 0.53 H new ATOM 0 HB1 ALA A 50 4.627 -21.019 -1.562 1.00 0.65 H new ATOM 0 HB2 ALA A 50 2.995 -21.035 -0.850 1.00 0.65 H new ATOM 0 HB3 ALA A 50 3.975 -19.550 -0.796 1.00 0.65 H new ATOM 735 N MET A 51 6.134 -19.260 1.063 1.00 0.65 N ATOM 736 CA MET A 51 7.487 -18.654 1.211 1.00 0.82 C ATOM 737 C MET A 51 8.277 -19.418 2.277 1.00 0.78 C ATOM 738 O MET A 51 9.454 -19.674 2.125 1.00 0.93 O ATOM 739 CB MET A 51 7.345 -17.190 1.634 1.00 1.00 C ATOM 740 CG MET A 51 8.721 -16.627 1.995 1.00 1.45 C ATOM 741 SD MET A 51 8.537 -14.932 2.604 1.00 2.33 S ATOM 742 CE MET A 51 8.201 -14.151 1.007 1.00 1.54 C ATOM 0 H MET A 51 5.353 -18.627 1.238 1.00 0.65 H new ATOM 0 HA MET A 51 8.015 -18.709 0.259 1.00 0.82 H new ATOM 0 HB2 MET A 51 6.903 -16.608 0.825 1.00 1.00 H new ATOM 0 HB3 MET A 51 6.672 -17.111 2.488 1.00 1.00 H new ATOM 0 HG2 MET A 51 9.192 -17.249 2.756 1.00 1.45 H new ATOM 0 HG3 MET A 51 9.373 -16.642 1.122 1.00 1.45 H new ATOM 0 HE1 MET A 51 9.011 -13.465 0.760 1.00 1.54 H new ATOM 0 HE2 MET A 51 8.126 -14.918 0.236 1.00 1.54 H new ATOM 0 HE3 MET A 51 7.263 -13.599 1.062 1.00 1.54 H new ATOM 752 N ASP A 52 7.639 -19.783 3.355 1.00 0.71 N ATOM 753 CA ASP A 52 8.355 -20.529 4.427 1.00 0.77 C ATOM 754 C ASP A 52 8.606 -21.969 3.970 1.00 0.67 C ATOM 755 O ASP A 52 9.375 -22.694 4.567 1.00 0.86 O ATOM 756 CB ASP A 52 7.505 -20.539 5.699 1.00 0.83 C ATOM 757 CG ASP A 52 8.419 -20.557 6.926 1.00 1.19 C ATOM 758 OD1 ASP A 52 9.415 -19.852 6.907 1.00 1.74 O ATOM 759 OD2 ASP A 52 8.108 -21.274 7.862 1.00 1.66 O ATOM 0 H ASP A 52 6.653 -19.597 3.539 1.00 0.71 H new ATOM 0 HA ASP A 52 9.308 -20.042 4.631 1.00 0.77 H new ATOM 0 HB2 ASP A 52 6.861 -19.660 5.725 1.00 0.83 H new ATOM 0 HB3 ASP A 52 6.853 -21.412 5.706 1.00 0.83 H new ATOM 764 N THR A 53 7.961 -22.387 2.915 1.00 0.47 N ATOM 765 CA THR A 53 8.163 -23.779 2.422 1.00 0.50 C ATOM 766 C THR A 53 9.404 -23.830 1.528 1.00 0.62 C ATOM 767 O THR A 53 9.965 -24.881 1.291 1.00 1.56 O ATOM 768 CB THR A 53 6.937 -24.218 1.618 1.00 0.51 C ATOM 769 OG1 THR A 53 5.761 -23.713 2.236 1.00 1.30 O ATOM 770 CG2 THR A 53 6.875 -25.746 1.571 1.00 1.21 C ATOM 0 H THR A 53 7.304 -21.825 2.374 1.00 0.47 H new ATOM 0 HA THR A 53 8.300 -24.448 3.271 1.00 0.50 H new ATOM 0 HB THR A 53 7.010 -23.828 0.603 1.00 0.51 H new ATOM 0 HG1 THR A 53 5.770 -22.734 2.205 1.00 1.30 H new ATOM 0 HG21 THR A 53 6.001 -26.057 0.998 1.00 1.21 H new ATOM 0 HG22 THR A 53 7.777 -26.132 1.096 1.00 1.21 H new ATOM 0 HG23 THR A 53 6.802 -26.139 2.585 1.00 1.21 H new ATOM 778 N CYS A 54 9.836 -22.704 1.031 1.00 0.53 N ATOM 779 CA CYS A 54 11.041 -22.692 0.153 1.00 0.42 C ATOM 780 C CYS A 54 12.284 -22.998 0.992 1.00 0.46 C ATOM 781 O CYS A 54 12.353 -22.646 2.153 1.00 0.52 O ATOM 782 CB CYS A 54 11.188 -21.313 -0.494 1.00 0.34 C ATOM 783 SG CYS A 54 12.367 -21.261 -1.893 1.00 0.27 S ATOM 0 H CYS A 54 9.408 -21.793 1.194 1.00 0.53 H new ATOM 0 HA CYS A 54 10.932 -23.447 -0.625 1.00 0.42 H new ATOM 0 HB2 CYS A 54 10.210 -20.983 -0.845 1.00 0.34 H new ATOM 0 HB3 CYS A 54 11.511 -20.601 0.265 1.00 0.34 H new ATOM 788 N PRO A 55 13.230 -23.646 0.368 1.00 0.52 N ATOM 789 CA PRO A 55 14.492 -24.008 1.065 1.00 0.64 C ATOM 790 C PRO A 55 15.381 -22.772 1.236 1.00 0.63 C ATOM 791 O PRO A 55 15.787 -22.434 2.329 1.00 1.00 O ATOM 792 CB PRO A 55 15.143 -25.024 0.128 1.00 0.75 C ATOM 793 CG PRO A 55 14.581 -24.718 -1.228 1.00 0.72 C ATOM 794 CD PRO A 55 13.214 -24.100 -1.026 1.00 0.59 C ATOM 0 HA PRO A 55 14.330 -24.406 2.067 1.00 0.64 H new ATOM 0 HB2 PRO A 55 16.229 -24.929 0.136 1.00 0.75 H new ATOM 0 HB3 PRO A 55 14.910 -26.045 0.430 1.00 0.75 H new ATOM 0 HG2 PRO A 55 15.235 -24.034 -1.768 1.00 0.72 H new ATOM 0 HG3 PRO A 55 14.506 -25.626 -1.826 1.00 0.72 H new ATOM 0 HD2 PRO A 55 13.046 -23.271 -1.713 1.00 0.59 H new ATOM 0 HD3 PRO A 55 12.419 -24.825 -1.200 1.00 0.59 H new ATOM 802 N VAL A 56 15.686 -22.096 0.162 1.00 0.66 N ATOM 803 CA VAL A 56 16.547 -20.884 0.263 1.00 0.67 C ATOM 804 C VAL A 56 15.665 -19.643 0.418 1.00 0.62 C ATOM 805 O VAL A 56 16.129 -18.581 0.780 1.00 0.73 O ATOM 806 CB VAL A 56 17.395 -20.753 -1.003 1.00 0.72 C ATOM 807 CG1 VAL A 56 18.862 -21.037 -0.668 1.00 1.45 C ATOM 808 CG2 VAL A 56 16.909 -21.761 -2.047 1.00 1.68 C ATOM 0 H VAL A 56 15.376 -22.331 -0.781 1.00 0.66 H new ATOM 0 HA VAL A 56 17.201 -20.975 1.130 1.00 0.67 H new ATOM 0 HB VAL A 56 17.302 -19.742 -1.399 1.00 0.72 H new ATOM 0 HG11 VAL A 56 19.466 -20.944 -1.571 1.00 1.45 H new ATOM 0 HG12 VAL A 56 19.210 -20.322 0.077 1.00 1.45 H new ATOM 0 HG13 VAL A 56 18.956 -22.048 -0.272 1.00 1.45 H new ATOM 0 HG21 VAL A 56 17.512 -21.669 -2.950 1.00 1.68 H new ATOM 0 HG22 VAL A 56 17.003 -22.771 -1.649 1.00 1.68 H new ATOM 0 HG23 VAL A 56 15.865 -21.562 -2.287 1.00 1.68 H new ATOM 818 N GLN A 57 14.395 -19.770 0.144 1.00 0.58 N ATOM 819 CA GLN A 57 13.484 -18.598 0.277 1.00 0.55 C ATOM 820 C GLN A 57 13.905 -17.509 -0.713 1.00 0.64 C ATOM 821 O GLN A 57 14.233 -16.402 -0.332 1.00 1.29 O ATOM 822 CB GLN A 57 13.562 -18.049 1.703 1.00 0.58 C ATOM 823 CG GLN A 57 12.206 -18.221 2.391 1.00 0.62 C ATOM 824 CD GLN A 57 12.326 -17.823 3.863 1.00 1.02 C ATOM 825 OE1 GLN A 57 12.251 -16.656 4.197 1.00 1.66 O ATOM 826 NE2 GLN A 57 12.509 -18.748 4.765 1.00 1.64 N ATOM 0 H GLN A 57 13.950 -20.634 -0.166 1.00 0.58 H new ATOM 0 HA GLN A 57 12.461 -18.908 0.063 1.00 0.55 H new ATOM 0 HB2 GLN A 57 14.336 -18.573 2.264 1.00 0.58 H new ATOM 0 HB3 GLN A 57 13.841 -16.995 1.684 1.00 0.58 H new ATOM 0 HG2 GLN A 57 11.455 -17.605 1.897 1.00 0.62 H new ATOM 0 HG3 GLN A 57 11.873 -19.256 2.309 1.00 0.62 H new ATOM 0 HE21 GLN A 57 12.572 -19.727 4.486 1.00 1.64 H new ATOM 0 HE22 GLN A 57 12.589 -18.492 5.749 1.00 1.64 H new ATOM 835 N CYS A 58 13.898 -17.812 -1.982 1.00 0.66 N ATOM 836 CA CYS A 58 14.297 -16.793 -2.995 1.00 0.74 C ATOM 837 C CYS A 58 13.155 -15.793 -3.186 1.00 0.71 C ATOM 838 O CYS A 58 12.991 -15.218 -4.244 1.00 0.88 O ATOM 839 CB CYS A 58 14.595 -17.486 -4.325 1.00 0.92 C ATOM 840 SG CYS A 58 13.681 -19.046 -4.413 1.00 1.95 S ATOM 0 H CYS A 58 13.633 -18.721 -2.362 1.00 0.66 H new ATOM 0 HA CYS A 58 15.188 -16.268 -2.652 1.00 0.74 H new ATOM 0 HB2 CYS A 58 14.312 -16.839 -5.155 1.00 0.92 H new ATOM 0 HB3 CYS A 58 15.665 -17.674 -4.418 1.00 0.92 H new ATOM 0 HG CYS A 58 14.509 -20.022 -4.641 1.00 1.95 H new ATOM 846 N ILE A 59 12.362 -15.582 -2.170 1.00 0.75 N ATOM 847 CA ILE A 59 11.231 -14.621 -2.295 1.00 0.75 C ATOM 848 C ILE A 59 11.412 -13.483 -1.289 1.00 0.74 C ATOM 849 O ILE A 59 11.957 -13.669 -0.218 1.00 0.99 O ATOM 850 CB ILE A 59 9.914 -15.347 -2.012 1.00 1.07 C ATOM 851 CG1 ILE A 59 8.751 -14.360 -2.136 1.00 1.37 C ATOM 852 CG2 ILE A 59 9.944 -15.925 -0.596 1.00 1.44 C ATOM 853 CD1 ILE A 59 7.430 -15.130 -2.182 1.00 2.20 C ATOM 0 H ILE A 59 12.449 -16.034 -1.260 1.00 0.75 H new ATOM 0 HA ILE A 59 11.212 -14.211 -3.305 1.00 0.75 H new ATOM 0 HB ILE A 59 9.783 -16.155 -2.731 1.00 1.07 H new ATOM 0 HG12 ILE A 59 8.753 -13.671 -1.291 1.00 1.37 H new ATOM 0 HG13 ILE A 59 8.865 -13.759 -3.038 1.00 1.37 H new ATOM 0 HG21 ILE A 59 9.006 -16.442 -0.394 1.00 1.44 H new ATOM 0 HG22 ILE A 59 10.772 -16.628 -0.507 1.00 1.44 H new ATOM 0 HG23 ILE A 59 10.075 -15.117 0.124 1.00 1.44 H new ATOM 0 HD11 ILE A 59 6.602 -14.427 -2.270 1.00 2.20 H new ATOM 0 HD12 ILE A 59 7.430 -15.801 -3.041 1.00 2.20 H new ATOM 0 HD13 ILE A 59 7.316 -15.712 -1.267 1.00 2.20 H new ATOM 865 N HIS A 60 10.960 -12.306 -1.624 1.00 0.67 N ATOM 866 CA HIS A 60 11.107 -11.156 -0.687 1.00 0.87 C ATOM 867 C HIS A 60 9.911 -10.213 -0.849 1.00 0.75 C ATOM 868 O HIS A 60 9.549 -9.839 -1.946 1.00 1.14 O ATOM 869 CB HIS A 60 12.399 -10.400 -1.003 1.00 1.09 C ATOM 870 CG HIS A 60 13.500 -11.385 -1.289 1.00 1.09 C ATOM 871 ND1 HIS A 60 13.691 -11.935 -2.546 1.00 0.80 N ATOM 872 CD2 HIS A 60 14.476 -11.927 -0.490 1.00 2.11 C ATOM 873 CE1 HIS A 60 14.745 -12.767 -2.469 1.00 1.10 C ATOM 874 NE2 HIS A 60 15.261 -12.800 -1.238 1.00 2.15 N ATOM 0 H HIS A 60 10.495 -12.091 -2.506 1.00 0.67 H new ATOM 0 HA HIS A 60 11.145 -11.525 0.338 1.00 0.87 H new ATOM 0 HB2 HIS A 60 12.249 -9.746 -1.862 1.00 1.09 H new ATOM 0 HB3 HIS A 60 12.675 -9.764 -0.162 1.00 1.09 H new ATOM 0 HD2 HIS A 60 14.614 -11.709 0.559 1.00 2.11 H new ATOM 0 HE1 HIS A 60 15.127 -13.339 -3.302 1.00 1.10 H new ATOM 0 HE2 HIS A 60 16.059 -13.347 -0.915 1.00 2.15 H new ATOM 882 N TRP A 61 9.297 -9.827 0.236 1.00 0.77 N ATOM 883 CA TRP A 61 8.127 -8.909 0.142 1.00 0.60 C ATOM 884 C TRP A 61 8.589 -7.541 -0.364 1.00 0.53 C ATOM 885 O TRP A 61 9.732 -7.163 -0.205 1.00 0.66 O ATOM 886 CB TRP A 61 7.486 -8.753 1.521 1.00 0.70 C ATOM 887 CG TRP A 61 6.891 -10.055 1.944 1.00 0.70 C ATOM 888 CD1 TRP A 61 7.585 -11.141 2.355 1.00 1.05 C ATOM 889 CD2 TRP A 61 5.490 -10.419 2.001 1.00 0.66 C ATOM 890 NE1 TRP A 61 6.688 -12.151 2.662 1.00 1.10 N ATOM 891 CE2 TRP A 61 5.381 -11.750 2.458 1.00 0.78 C ATOM 892 CE3 TRP A 61 4.316 -9.718 1.700 1.00 0.94 C ATOM 893 CZ2 TRP A 61 4.140 -12.369 2.613 1.00 0.82 C ATOM 894 CZ3 TRP A 61 3.063 -10.334 1.852 1.00 1.14 C ATOM 895 CH2 TRP A 61 2.975 -11.658 2.308 1.00 0.96 C ATOM 0 H TRP A 61 9.555 -10.107 1.182 1.00 0.77 H new ATOM 0 HA TRP A 61 7.397 -9.325 -0.552 1.00 0.60 H new ATOM 0 HB2 TRP A 61 8.233 -8.430 2.246 1.00 0.70 H new ATOM 0 HB3 TRP A 61 6.716 -7.982 1.491 1.00 0.70 H new ATOM 0 HD1 TRP A 61 8.660 -11.209 2.431 1.00 1.05 H new ATOM 0 HE1 TRP A 61 6.958 -13.076 2.997 1.00 1.10 H new ATOM 0 HE3 TRP A 61 4.374 -8.698 1.349 1.00 0.94 H new ATOM 0 HZ2 TRP A 61 4.080 -13.388 2.965 1.00 0.82 H new ATOM 0 HZ3 TRP A 61 2.163 -9.786 1.617 1.00 1.14 H new ATOM 0 HH2 TRP A 61 2.009 -12.127 2.423 1.00 0.96 H new ATOM 906 N GLU A 62 7.707 -6.796 -0.974 1.00 0.46 N ATOM 907 CA GLU A 62 8.096 -5.453 -1.489 1.00 0.49 C ATOM 908 C GLU A 62 7.243 -4.380 -0.810 1.00 0.57 C ATOM 909 O GLU A 62 6.063 -4.256 -1.069 1.00 0.68 O ATOM 910 CB GLU A 62 7.870 -5.403 -3.002 1.00 0.53 C ATOM 911 CG GLU A 62 7.888 -3.948 -3.474 1.00 0.68 C ATOM 912 CD GLU A 62 8.303 -3.892 -4.945 1.00 1.28 C ATOM 913 OE1 GLU A 62 9.488 -4.009 -5.211 1.00 1.89 O ATOM 914 OE2 GLU A 62 7.429 -3.734 -5.781 1.00 1.96 O ATOM 0 H GLU A 62 6.735 -7.059 -1.138 1.00 0.46 H new ATOM 0 HA GLU A 62 9.149 -5.271 -1.272 1.00 0.49 H new ATOM 0 HB2 GLU A 62 8.645 -5.972 -3.515 1.00 0.53 H new ATOM 0 HB3 GLU A 62 6.916 -5.866 -3.253 1.00 0.53 H new ATOM 0 HG2 GLU A 62 6.902 -3.501 -3.346 1.00 0.68 H new ATOM 0 HG3 GLU A 62 8.582 -3.367 -2.867 1.00 0.68 H new ATOM 921 N ASP A 63 7.832 -3.602 0.058 1.00 0.69 N ATOM 922 CA ASP A 63 7.054 -2.538 0.752 1.00 0.83 C ATOM 923 C ASP A 63 7.030 -1.276 -0.113 1.00 1.09 C ATOM 924 O ASP A 63 6.044 -0.568 -0.168 1.00 1.56 O ATOM 925 CB ASP A 63 7.711 -2.222 2.098 1.00 1.10 C ATOM 926 CG ASP A 63 6.628 -2.021 3.160 1.00 1.63 C ATOM 927 OD1 ASP A 63 6.002 -0.975 3.148 1.00 2.32 O ATOM 928 OD2 ASP A 63 6.446 -2.917 3.968 1.00 2.23 O ATOM 0 H ASP A 63 8.817 -3.658 0.316 1.00 0.69 H new ATOM 0 HA ASP A 63 6.034 -2.884 0.918 1.00 0.83 H new ATOM 0 HB2 ASP A 63 8.375 -3.035 2.390 1.00 1.10 H new ATOM 0 HB3 ASP A 63 8.324 -1.324 2.014 1.00 1.10 H new ATOM 933 N GLU A 64 8.109 -0.988 -0.788 1.00 1.53 N ATOM 934 CA GLU A 64 8.148 0.227 -1.648 1.00 1.91 C ATOM 935 C GLU A 64 8.093 -0.187 -3.120 1.00 2.65 C ATOM 936 O GLU A 64 7.059 0.015 -3.734 1.00 3.15 O ATOM 937 CB GLU A 64 9.442 1.000 -1.382 1.00 2.09 C ATOM 938 CG GLU A 64 9.232 2.479 -1.711 1.00 2.92 C ATOM 939 CD GLU A 64 10.189 3.331 -0.875 1.00 3.68 C ATOM 940 OE1 GLU A 64 9.955 3.454 0.316 1.00 4.24 O ATOM 941 OE2 GLU A 64 11.140 3.845 -1.440 1.00 4.13 O ATOM 942 OXT GLU A 64 9.088 -0.699 -3.608 1.00 3.27 O ATOM 0 H GLU A 64 8.965 -1.542 -0.781 1.00 1.53 H new ATOM 0 HA GLU A 64 7.293 0.862 -1.418 1.00 1.91 H new ATOM 0 HB2 GLU A 64 9.737 0.887 -0.339 1.00 2.09 H new ATOM 0 HB3 GLU A 64 10.252 0.593 -1.988 1.00 2.09 H new ATOM 0 HG2 GLU A 64 9.406 2.654 -2.773 1.00 2.92 H new ATOM 0 HG3 GLU A 64 8.200 2.765 -1.506 1.00 2.92 H new TER 949 GLU A 64 HETATM 950 FE1 SF4 A 65 11.313 -22.432 -6.488 1.00 0.23 FE HETATM 951 FE2 SF4 A 65 10.459 -24.533 -4.900 1.00 0.25 FE HETATM 952 FE3 SF4 A 65 9.024 -21.937 -5.316 1.00 0.21 FE HETATM 953 FE4 SF4 A 65 11.289 -22.052 -3.613 1.00 0.22 FE HETATM 954 S1 SF4 A 65 9.377 -23.064 -3.138 1.00 0.23 S HETATM 955 S2 SF4 A 65 10.714 -20.535 -5.527 1.00 0.22 S HETATM 956 S3 SF4 A 65 12.538 -23.771 -4.828 1.00 0.24 S HETATM 957 S4 SF4 A 65 9.589 -23.373 -6.895 1.00 0.27 S CONECT 177 950 CONECT 214 951 CONECT 216 951 CONECT 252 952 CONECT 783 953 CONECT 950 177 955 956 957 CONECT 951 214 216 954 956 CONECT 951 957 CONECT 952 252 954 955 957 CONECT 953 783 954 955 956 CONECT 954 951 952 953 CONECT 955 950 952 953 CONECT 956 950 951 953 CONECT 957 950 951 952 END