USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 512 hydrogens (0 hets) HEADER ANTIVIRAL PROTEIN 15-JUN-01 1JE4 TITLE SOLUTION STRUCTURE OF THE MONOMERIC VARIANT OF THE TITLE 2 CHEMOKINE MIP-1BETA COMPND MOL_ID: 1; COMPND 2 MOLECULE: MACROPHAGE INFLAMMATORY PROTEIN 1-BETA; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: MIP-1BETA, T-CELL ACTIVATION PROTEIN 2, ACT-2, COMPND 5 LYMPHOCYTE ACTIVATION GENE-1 PROTEIN, LAG-1; COMPND 6 ENGINEERED: YES; COMPND 7 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3); SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET32 KEYWDS MIP-1BETA, CHEMOKINE, MACROPHAGE INFLAMMATORY PROTEIN, KEYWDS 2 ANTIVIRAL PROTEIN EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR S.KIM,S.JAO,J.S.LAURENCE,P.J.LIWANG REVDAT 2 24-FEB-09 1JE4 1 VERSN REVDAT 1 03-OCT-01 1JE4 0 JRNL AUTH S.KIM,S.JAO,J.S.LAURENCE,P.J.LIWANG JRNL TITL STRUCTURAL COMPARISON OF MONOMERIC VARIANTS OF THE JRNL TITL 2 CHEMOKINE MIP-1BETA HAVING DIFFERING ABILITY TO JRNL TITL 3 BIND THE RECEPTOR CCR5. JRNL REF BIOCHEMISTRY V. 40 10782 2001 JRNL REFN ISSN 0006-2960 JRNL PMID 11535053 JRNL DOI 10.1021/BI011065X REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH J.S.LAURENCE,C.BLANPAIN,J.W.BURGNER,M.PARMENTIER, REMARK 1 AUTH 2 P.J.LIWANG REMARK 1 TITL CC CHEMOKINE MIP-1BETA CAN FUNCTION AS A MONOMER REMARK 1 TITL 2 AND DEPENDS ON PHE13 FOR RECEPTOR BINDING REMARK 1 REF BIOCHEMISTRY V. 39 3401 2000 REMARK 1 REFN ISSN 0006-2960 REMARK 1 DOI 10.1021/BI9923196 REMARK 1 REFERENCE 2 REMARK 1 AUTH P.J.LODI,D.S.GARRETT,J.KUSZEWSKI,M.L.TSANG, REMARK 1 AUTH 2 J.A.WEATHERBEE,W.J.LEONARD,A.M.GRONENBORN,G.M.CLORE REMARK 1 TITL HIGH-RESOLUTION SOLUTION STRUCTURE OF THE BETA REMARK 1 TITL 2 CHEMOKINE HMIP-1BETA BY MULTIDIMENSIONAL NMR REMARK 1 REF SCIENCE V. 263 1762 1994 REMARK 1 REFN ISSN 0036-8075 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS 1.0 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURE IS BASED ON A TOTAL REMARK 3 940 RESTRAINTS, 851 DISTANCE CONSTRAINTS, 69 DIHEDRAL ANGLE REMARK 3 RESTRAINTS, 20 DISTANCE RESTRAINTS FOR 10 HYDROGEN BONDS. REMARK 4 REMARK 4 1JE4 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 19-JUN-01. REMARK 100 THE RCSB ID CODE IS RCSB013670. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 2.5 REMARK 210 IONIC STRENGTH : 20MM SODIUM PHOSPHATE REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 1-2MM MIP-1B F13A U-15N, 13C; REMARK 210 20MM NA-PHOSPHATE BUFFER REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_13C-SEPARATED_NOESY, 3D_ REMARK 210 15N-SEPARATED_NOESY, HNHA REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ, 600 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NMRPIPE, CNS 1.0 REMARK 210 METHOD USED : THE INITIAL FOLD WAS OBTAINED REMARK 210 BY DISTANCE GEOMETRY AND REMARK 210 FURTHER REFINED BY SIMULATED REMARK 210 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 : NULL REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 3D 15N OR REMARK 210 13C EDITED NMR EXPERIMENTS. 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 ASP A 6 58.19 -147.62 REMARK 500 ALA A 10 32.26 -165.58 REMARK 500 ALA A 17 37.86 -97.14 REMARK 500 PHE A 24 30.74 -97.26 REMARK 500 VAL A 26 -64.25 -90.03 REMARK 500 SER A 32 -170.09 -60.33 REMARK 500 ASP A 53 109.08 -57.79 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1HUM RELATED DB: PDB REMARK 900 1HUM IS THE DIMERIC MIP-1BETA WILD-TYPE PROTEIN. REMARK 900 RELATED ID: 1VMP RELATED DB: PDB REMARK 900 1VMP BINDS TO CCR5 WHICH IS A NATURAL RECEPTOR OF MIP-1BETA. DBREF 1JE4 A 1 69 UNP P13236 CCL4_HUMAN 24 92 SEQADV 1JE4 ALA A 13 UNP P13236 PHE 36 ENGINEERED SEQRES 1 A 69 ALA PRO MET GLY SER ASP PRO PRO THR ALA CYS CYS ALA SEQRES 2 A 69 SER TYR THR ALA ARG LYS LEU PRO ARG ASN PHE VAL VAL SEQRES 3 A 69 ASP TYR TYR GLU THR SER SER LEU CYS SER GLN PRO ALA SEQRES 4 A 69 VAL VAL PHE GLN THR LYS ARG SER LYS GLN VAL CYS ALA SEQRES 5 A 69 ASP PRO SER GLU SER TRP VAL GLN GLU TYR VAL TYR ASP SEQRES 6 A 69 LEU GLU LEU ASN HELIX 1 1 PRO A 21 ASN A 23 5 3 HELIX 2 2 GLU A 56 LEU A 68 1 13 SHEET 1 A 3 VAL A 25 GLU A 30 0 SHEET 2 A 3 VAL A 40 THR A 44 -1 N VAL A 41 O TYR A 29 SHEET 3 A 3 CYS A 51 ALA A 52 -1 O ALA A 52 N VAL A 40 SSBOND *** CYS A 11 CYS A 35 1555 1555 2.03 SSBOND *** CYS A 12 CYS A 51 1555 1555 2.03 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 TYR OH : rot 90:sc= 0.294 USER MOD Set 1.2: A 37 GLN : amide:sc= 0.174 K(o=0.47,f=-2) USER MOD Single : A 1 ALA N :NH3+ -108:sc= 0.0991 (180deg=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 170:sc= 0.0327 USER MOD Single : A 14 SER OG : rot 9:sc= 0.195 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.034 K(o=-0.034,f=-1) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 150:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0.287 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 44 THR OG1 : rot 59:sc= -0.175 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0767 K(o=-0.077,f=-1.2!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 62 TYR OH : rot 180:sc=-0.00302 USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 ASN : amide:sc= -0.113 X(o=-0.11,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.807 30.952 -3.358 1.00 10.48 N ATOM 2 CA ALA A 1 -7.025 30.265 -3.861 1.00 9.96 C ATOM 3 C ALA A 1 -7.457 29.151 -2.911 1.00 9.45 C ATOM 4 O ALA A 1 -6.698 28.746 -2.030 1.00 8.98 O ATOM 5 CB ALA A 1 -6.776 29.705 -5.253 1.00 10.14 C ATOM 0 H1 ALA A 1 -6.060 31.901 -3.015 1.00 10.48 H new ATOM 0 H2 ALA A 1 -5.394 30.401 -2.579 1.00 10.48 H new ATOM 0 H3 ALA A 1 -5.113 31.036 -4.128 1.00 10.48 H new ATOM 0 HA ALA A 1 -7.831 30.997 -3.913 1.00 9.96 H new ATOM 0 HB1 ALA A 1 -7.676 29.204 -5.610 1.00 10.14 H new ATOM 0 HB2 ALA A 1 -6.520 30.518 -5.932 1.00 10.14 H new ATOM 0 HB3 ALA A 1 -5.954 28.991 -5.216 1.00 10.14 H new ATOM 13 N PRO A 2 -8.688 28.637 -3.080 1.00 9.78 N ATOM 14 CA PRO A 2 -9.218 27.564 -2.232 1.00 9.66 C ATOM 15 C PRO A 2 -8.280 26.364 -2.162 1.00 8.55 C ATOM 16 O PRO A 2 -7.781 26.016 -1.092 1.00 8.42 O ATOM 17 CB PRO A 2 -10.529 27.179 -2.922 1.00 10.30 C ATOM 18 CG PRO A 2 -10.935 28.398 -3.675 1.00 11.09 C ATOM 19 CD PRO A 2 -9.657 29.062 -4.107 1.00 10.58 C ATOM 0 HA PRO A 2 -9.344 27.887 -1.199 1.00 9.66 H new ATOM 0 HB2 PRO A 2 -10.390 26.329 -3.590 1.00 10.30 H new ATOM 0 HB3 PRO A 2 -11.289 26.892 -2.195 1.00 10.30 H new ATOM 0 HG2 PRO A 2 -11.550 28.138 -4.536 1.00 11.09 H new ATOM 0 HG3 PRO A 2 -11.529 29.064 -3.049 1.00 11.09 H new ATOM 0 HD2 PRO A 2 -9.354 28.740 -5.103 1.00 10.58 H new ATOM 0 HD3 PRO A 2 -9.759 30.147 -4.139 1.00 10.58 H new ATOM 27 N MET A 3 -8.043 25.736 -3.310 1.00 8.00 N ATOM 28 CA MET A 3 -7.165 24.575 -3.379 1.00 7.11 C ATOM 29 C MET A 3 -5.725 24.961 -3.055 1.00 6.47 C ATOM 30 O MET A 3 -5.194 25.928 -3.600 1.00 6.69 O ATOM 31 CB MET A 3 -7.235 23.943 -4.769 1.00 7.12 C ATOM 32 CG MET A 3 -8.652 23.763 -5.284 1.00 8.05 C ATOM 33 SD MET A 3 -9.192 22.042 -5.258 1.00 8.73 S ATOM 34 CE MET A 3 -10.792 22.201 -4.468 1.00 9.32 C ATOM 0 H MET A 3 -8.447 26.013 -4.205 1.00 8.00 H new ATOM 0 HA MET A 3 -7.502 23.850 -2.638 1.00 7.11 H new ATOM 0 HB2 MET A 3 -6.679 24.565 -5.470 1.00 7.12 H new ATOM 0 HB3 MET A 3 -6.741 22.972 -4.743 1.00 7.12 H new ATOM 0 HG2 MET A 3 -9.333 24.362 -4.679 1.00 8.05 H new ATOM 0 HG3 MET A 3 -8.714 24.143 -6.304 1.00 8.05 H new ATOM 0 HE1 MET A 3 -11.254 21.217 -4.380 1.00 9.32 H new ATOM 0 HE2 MET A 3 -10.666 22.633 -3.475 1.00 9.32 H new ATOM 0 HE3 MET A 3 -11.431 22.849 -5.068 1.00 9.32 H new ATOM 44 N GLY A 4 -5.099 24.198 -2.165 1.00 6.03 N ATOM 45 CA GLY A 4 -3.726 24.477 -1.786 1.00 5.74 C ATOM 46 C GLY A 4 -2.777 24.424 -2.967 1.00 5.25 C ATOM 47 O GLY A 4 -3.209 24.336 -4.116 1.00 5.71 O ATOM 0 H GLY A 4 -5.517 23.392 -1.700 1.00 6.03 H new ATOM 0 HA2 GLY A 4 -3.673 25.463 -1.325 1.00 5.74 H new ATOM 0 HA3 GLY A 4 -3.406 23.756 -1.034 1.00 5.74 H new ATOM 51 N SER A 5 -1.479 24.478 -2.684 1.00 4.75 N ATOM 52 CA SER A 5 -0.467 24.436 -3.732 1.00 4.78 C ATOM 53 C SER A 5 -0.435 23.066 -4.402 1.00 4.39 C ATOM 54 O SER A 5 -0.534 22.959 -5.624 1.00 4.95 O ATOM 55 CB SER A 5 0.910 24.766 -3.154 1.00 5.37 C ATOM 56 OG SER A 5 1.050 26.159 -2.933 1.00 6.30 O ATOM 0 H SER A 5 -1.104 24.551 -1.738 1.00 4.75 H new ATOM 0 HA SER A 5 -0.726 25.182 -4.483 1.00 4.78 H new ATOM 0 HB2 SER A 5 1.052 24.230 -2.216 1.00 5.37 H new ATOM 0 HB3 SER A 5 1.687 24.423 -3.838 1.00 5.37 H new ATOM 0 HG SER A 5 1.938 26.344 -2.562 1.00 6.30 H new ATOM 62 N ASP A 6 -0.296 22.021 -3.593 1.00 3.85 N ATOM 63 CA ASP A 6 -0.251 20.657 -4.108 1.00 3.92 C ATOM 64 C ASP A 6 -0.869 19.678 -3.111 1.00 3.43 C ATOM 65 O ASP A 6 -0.215 18.734 -2.666 1.00 3.35 O ATOM 66 CB ASP A 6 1.193 20.253 -4.413 1.00 4.65 C ATOM 67 CG ASP A 6 1.886 21.236 -5.336 1.00 5.60 C ATOM 68 OD1 ASP A 6 1.647 21.172 -6.560 1.00 6.07 O ATOM 69 OD2 ASP A 6 2.668 22.071 -4.835 1.00 6.19 O ATOM 0 H ASP A 6 -0.213 22.092 -2.579 1.00 3.85 H new ATOM 0 HA ASP A 6 -0.832 20.622 -5.030 1.00 3.92 H new ATOM 0 HB2 ASP A 6 1.752 20.179 -3.480 1.00 4.65 H new ATOM 0 HB3 ASP A 6 1.202 19.263 -4.869 1.00 4.65 H new ATOM 74 N PRO A 7 -2.145 19.892 -2.746 1.00 3.64 N ATOM 75 CA PRO A 7 -2.852 19.025 -1.797 1.00 3.75 C ATOM 76 C PRO A 7 -3.155 17.647 -2.386 1.00 3.13 C ATOM 77 O PRO A 7 -3.987 17.519 -3.284 1.00 3.24 O ATOM 78 CB PRO A 7 -4.152 19.784 -1.523 1.00 4.64 C ATOM 79 CG PRO A 7 -4.368 20.616 -2.739 1.00 4.94 C ATOM 80 CD PRO A 7 -2.998 20.994 -3.230 1.00 4.38 C ATOM 0 HA PRO A 7 -2.259 18.830 -0.903 1.00 3.75 H new ATOM 0 HB2 PRO A 7 -4.984 19.099 -1.359 1.00 4.64 H new ATOM 0 HB3 PRO A 7 -4.068 20.403 -0.630 1.00 4.64 H new ATOM 0 HG2 PRO A 7 -4.916 20.060 -3.500 1.00 4.94 H new ATOM 0 HG3 PRO A 7 -4.957 21.503 -2.506 1.00 4.94 H new ATOM 0 HD2 PRO A 7 -2.969 21.077 -4.316 1.00 4.38 H new ATOM 0 HD3 PRO A 7 -2.678 21.956 -2.828 1.00 4.38 H new ATOM 88 N PRO A 8 -2.482 16.593 -1.888 1.00 2.75 N ATOM 89 CA PRO A 8 -2.690 15.226 -2.374 1.00 2.54 C ATOM 90 C PRO A 8 -4.034 14.653 -1.937 1.00 2.40 C ATOM 91 O PRO A 8 -4.615 15.094 -0.946 1.00 2.53 O ATOM 92 CB PRO A 8 -1.543 14.444 -1.734 1.00 2.74 C ATOM 93 CG PRO A 8 -1.218 15.201 -0.494 1.00 2.84 C ATOM 94 CD PRO A 8 -1.470 16.649 -0.814 1.00 2.96 C ATOM 0 HA PRO A 8 -2.701 15.178 -3.463 1.00 2.54 H new ATOM 0 HB2 PRO A 8 -1.840 13.420 -1.507 1.00 2.74 H new ATOM 0 HB3 PRO A 8 -0.682 14.386 -2.400 1.00 2.74 H new ATOM 0 HG2 PRO A 8 -1.840 14.872 0.338 1.00 2.84 H new ATOM 0 HG3 PRO A 8 -0.181 15.041 -0.200 1.00 2.84 H new ATOM 0 HD2 PRO A 8 -1.837 17.194 0.055 1.00 2.96 H new ATOM 0 HD3 PRO A 8 -0.561 17.151 -1.145 1.00 2.96 H new ATOM 102 N THR A 9 -4.522 13.667 -2.683 1.00 2.57 N ATOM 103 CA THR A 9 -5.797 13.033 -2.373 1.00 2.82 C ATOM 104 C THR A 9 -5.582 11.703 -1.657 1.00 2.79 C ATOM 105 O THR A 9 -6.119 11.475 -0.573 1.00 3.14 O ATOM 106 CB THR A 9 -6.605 12.812 -3.653 1.00 3.31 C ATOM 107 OG1 THR A 9 -5.750 12.738 -4.780 1.00 3.55 O ATOM 108 CG2 THR A 9 -7.617 13.906 -3.917 1.00 3.86 C ATOM 0 H THR A 9 -4.053 13.290 -3.507 1.00 2.57 H new ATOM 0 HA THR A 9 -6.354 13.696 -1.711 1.00 2.82 H new ATOM 0 HB THR A 9 -7.138 11.874 -3.500 1.00 3.31 H new ATOM 0 HG1 THR A 9 -6.262 12.438 -5.560 1.00 3.55 H new ATOM 0 HG21 THR A 9 -8.156 13.688 -4.839 1.00 3.86 H new ATOM 0 HG22 THR A 9 -8.323 13.957 -3.088 1.00 3.86 H new ATOM 0 HG23 THR A 9 -7.102 14.862 -4.014 1.00 3.86 H new ATOM 116 N ALA A 10 -4.791 10.829 -2.271 1.00 2.53 N ATOM 117 CA ALA A 10 -4.502 9.522 -1.694 1.00 2.51 C ATOM 118 C ALA A 10 -3.318 8.864 -2.393 1.00 2.36 C ATOM 119 O ALA A 10 -3.257 7.641 -2.517 1.00 2.40 O ATOM 120 CB ALA A 10 -5.729 8.626 -1.775 1.00 2.62 C ATOM 0 H ALA A 10 -4.339 11.003 -3.169 1.00 2.53 H new ATOM 0 HA ALA A 10 -4.239 9.665 -0.646 1.00 2.51 H new ATOM 0 HB1 ALA A 10 -5.499 7.653 -1.340 1.00 2.62 H new ATOM 0 HB2 ALA A 10 -6.551 9.084 -1.224 1.00 2.62 H new ATOM 0 HB3 ALA A 10 -6.018 8.498 -2.818 1.00 2.62 H new ATOM 126 N CYS A 11 -2.378 9.685 -2.851 1.00 2.30 N ATOM 127 CA CYS A 11 -1.194 9.185 -3.540 1.00 2.20 C ATOM 128 C CYS A 11 -0.056 8.935 -2.555 1.00 2.18 C ATOM 129 O CYS A 11 -0.254 8.967 -1.341 1.00 2.24 O ATOM 130 CB CYS A 11 -0.746 10.178 -4.614 1.00 2.28 C ATOM 131 SG CYS A 11 -2.106 10.843 -5.628 1.00 2.41 S ATOM 0 H CYS A 11 -2.414 10.700 -2.757 1.00 2.30 H new ATOM 0 HA CYS A 11 -1.453 8.239 -4.015 1.00 2.20 H new ATOM 0 HB2 CYS A 11 -0.227 11.007 -4.133 1.00 2.28 H new ATOM 0 HB3 CYS A 11 -0.025 9.688 -5.269 1.00 2.28 H new ATOM 136 N CYS A 12 1.135 8.685 -3.088 1.00 2.12 N ATOM 137 CA CYS A 12 2.306 8.429 -2.257 1.00 2.11 C ATOM 138 C CYS A 12 3.541 9.114 -2.833 1.00 2.22 C ATOM 139 O CYS A 12 3.686 9.234 -4.049 1.00 2.20 O ATOM 140 CB CYS A 12 2.552 6.924 -2.137 1.00 1.91 C ATOM 141 SG CYS A 12 3.132 6.395 -0.492 1.00 2.21 S ATOM 0 H CYS A 12 1.315 8.654 -4.092 1.00 2.12 H new ATOM 0 HA CYS A 12 2.115 8.839 -1.265 1.00 2.11 H new ATOM 0 HB2 CYS A 12 1.628 6.396 -2.372 1.00 1.91 H new ATOM 0 HB3 CYS A 12 3.288 6.626 -2.883 1.00 1.91 H new ATOM 146 N ALA A 13 4.430 9.559 -1.950 1.00 2.39 N ATOM 147 CA ALA A 13 5.653 10.231 -2.371 1.00 2.57 C ATOM 148 C ALA A 13 6.816 9.248 -2.455 1.00 2.43 C ATOM 149 O ALA A 13 7.720 9.408 -3.275 1.00 2.54 O ATOM 150 CB ALA A 13 5.987 11.366 -1.415 1.00 2.82 C ATOM 0 H ALA A 13 4.326 9.466 -0.940 1.00 2.39 H new ATOM 0 HA ALA A 13 5.488 10.646 -3.365 1.00 2.57 H new ATOM 0 HB1 ALA A 13 6.903 11.859 -1.741 1.00 2.82 H new ATOM 0 HB2 ALA A 13 5.170 12.087 -1.407 1.00 2.82 H new ATOM 0 HB3 ALA A 13 6.128 10.966 -0.411 1.00 2.82 H new ATOM 156 N SER A 14 6.786 8.230 -1.601 1.00 2.21 N ATOM 157 CA SER A 14 7.836 7.219 -1.577 1.00 2.10 C ATOM 158 C SER A 14 7.270 5.856 -1.192 1.00 1.83 C ATOM 159 O SER A 14 6.322 5.765 -0.413 1.00 1.78 O ATOM 160 CB SER A 14 8.939 7.622 -0.596 1.00 2.23 C ATOM 161 OG SER A 14 9.771 8.627 -1.149 1.00 2.73 O ATOM 0 H SER A 14 6.045 8.084 -0.916 1.00 2.21 H new ATOM 0 HA SER A 14 8.259 7.147 -2.579 1.00 2.10 H new ATOM 0 HB2 SER A 14 8.492 7.984 0.330 1.00 2.23 H new ATOM 0 HB3 SER A 14 9.539 6.749 -0.340 1.00 2.23 H new ATOM 0 HG SER A 14 9.376 8.956 -1.983 1.00 2.73 H new ATOM 167 N TYR A 15 7.857 4.800 -1.744 1.00 1.73 N ATOM 168 CA TYR A 15 7.409 3.441 -1.458 1.00 1.49 C ATOM 169 C TYR A 15 8.308 2.782 -0.417 1.00 1.48 C ATOM 170 O TYR A 15 9.151 3.438 0.194 1.00 1.65 O ATOM 171 CB TYR A 15 7.394 2.604 -2.739 1.00 1.40 C ATOM 172 CG TYR A 15 6.829 3.335 -3.936 1.00 1.47 C ATOM 173 CD1 TYR A 15 5.457 3.487 -4.098 1.00 1.84 C ATOM 174 CD2 TYR A 15 7.667 3.874 -4.905 1.00 2.02 C ATOM 175 CE1 TYR A 15 4.937 4.154 -5.190 1.00 1.90 C ATOM 176 CE2 TYR A 15 7.154 4.543 -6.000 1.00 2.14 C ATOM 177 CZ TYR A 15 5.789 4.680 -6.138 1.00 1.70 C ATOM 178 OH TYR A 15 5.275 5.345 -7.228 1.00 1.85 O ATOM 0 H TYR A 15 8.643 4.858 -2.391 1.00 1.73 H new ATOM 0 HA TYR A 15 6.397 3.496 -1.058 1.00 1.49 H new ATOM 0 HB2 TYR A 15 8.411 2.285 -2.966 1.00 1.40 H new ATOM 0 HB3 TYR A 15 6.808 1.701 -2.566 1.00 1.40 H new ATOM 0 HD1 TYR A 15 4.786 3.077 -3.358 1.00 1.84 H new ATOM 0 HD2 TYR A 15 8.737 3.768 -4.800 1.00 2.02 H new ATOM 0 HE1 TYR A 15 3.868 4.263 -5.301 1.00 1.90 H new ATOM 0 HE2 TYR A 15 7.819 4.956 -6.744 1.00 2.14 H new ATOM 0 HH TYR A 15 5.183 6.297 -7.017 1.00 1.85 H new ATOM 188 N THR A 16 8.121 1.481 -0.221 1.00 1.38 N ATOM 189 CA THR A 16 8.915 0.733 0.746 1.00 1.43 C ATOM 190 C THR A 16 10.015 -0.061 0.048 1.00 1.44 C ATOM 191 O THR A 16 9.752 -0.810 -0.893 1.00 1.47 O ATOM 192 CB THR A 16 8.020 -0.209 1.554 1.00 1.47 C ATOM 193 OG1 THR A 16 8.754 -0.836 2.590 1.00 2.04 O ATOM 194 CG2 THR A 16 7.386 -1.299 0.716 1.00 1.91 C ATOM 0 H THR A 16 7.427 0.923 -0.719 1.00 1.38 H new ATOM 0 HA THR A 16 9.383 1.446 1.425 1.00 1.43 H new ATOM 0 HB THR A 16 7.229 0.423 1.958 1.00 1.47 H new ATOM 0 HG1 THR A 16 8.163 -1.432 3.095 1.00 2.04 H new ATOM 0 HG21 THR A 16 6.765 -1.931 1.351 1.00 1.91 H new ATOM 0 HG22 THR A 16 6.770 -0.848 -0.062 1.00 1.91 H new ATOM 0 HG23 THR A 16 8.167 -1.904 0.255 1.00 1.91 H new ATOM 202 N ALA A 17 11.248 0.107 0.516 1.00 1.58 N ATOM 203 CA ALA A 17 12.387 -0.594 -0.063 1.00 1.70 C ATOM 204 C ALA A 17 12.727 -1.847 0.738 1.00 1.68 C ATOM 205 O ALA A 17 13.897 -2.183 0.916 1.00 1.91 O ATOM 206 CB ALA A 17 13.593 0.331 -0.137 1.00 1.97 C ATOM 0 H ALA A 17 11.483 0.723 1.295 1.00 1.58 H new ATOM 0 HA ALA A 17 12.117 -0.903 -1.073 1.00 1.70 H new ATOM 0 HB1 ALA A 17 14.437 -0.205 -0.571 1.00 1.97 H new ATOM 0 HB2 ALA A 17 13.352 1.194 -0.759 1.00 1.97 H new ATOM 0 HB3 ALA A 17 13.855 0.668 0.866 1.00 1.97 H new ATOM 212 N ARG A 18 11.695 -2.533 1.218 1.00 1.60 N ATOM 213 CA ARG A 18 11.883 -3.750 2.000 1.00 1.64 C ATOM 214 C ARG A 18 10.710 -4.705 1.810 1.00 1.45 C ATOM 215 O ARG A 18 9.782 -4.421 1.052 1.00 1.30 O ATOM 216 CB ARG A 18 12.044 -3.408 3.482 1.00 1.81 C ATOM 217 CG ARG A 18 13.424 -2.881 3.839 1.00 2.01 C ATOM 218 CD ARG A 18 13.794 -3.214 5.275 1.00 2.41 C ATOM 219 NE ARG A 18 14.856 -2.349 5.782 1.00 3.00 N ATOM 220 CZ ARG A 18 15.312 -2.388 7.032 1.00 3.67 C ATOM 221 NH1 ARG A 18 14.801 -3.249 7.905 1.00 3.91 N ATOM 222 NH2 ARG A 18 16.280 -1.566 7.411 1.00 4.54 N ATOM 0 H ARG A 18 10.720 -2.267 1.079 1.00 1.60 H new ATOM 0 HA ARG A 18 12.789 -4.243 1.648 1.00 1.64 H new ATOM 0 HB2 ARG A 18 11.297 -2.663 3.757 1.00 1.81 H new ATOM 0 HB3 ARG A 18 11.840 -4.299 4.076 1.00 1.81 H new ATOM 0 HG2 ARG A 18 14.164 -3.309 3.163 1.00 2.01 H new ATOM 0 HG3 ARG A 18 13.450 -1.801 3.697 1.00 2.01 H new ATOM 0 HD2 ARG A 18 12.913 -3.115 5.909 1.00 2.41 H new ATOM 0 HD3 ARG A 18 14.114 -4.254 5.335 1.00 2.41 H new ATOM 0 HE ARG A 18 15.273 -1.675 5.140 1.00 3.00 H new ATOM 0 HH11 ARG A 18 14.056 -3.884 7.619 1.00 3.91 H new ATOM 0 HH12 ARG A 18 15.154 -3.275 8.862 1.00 3.91 H new ATOM 0 HH21 ARG A 18 16.676 -0.903 6.745 1.00 4.54 H new ATOM 0 HH22 ARG A 18 16.629 -1.596 8.369 1.00 4.54 H new ATOM 236 N LYS A 19 10.756 -5.838 2.503 1.00 1.53 N ATOM 237 CA LYS A 19 9.696 -6.834 2.410 1.00 1.41 C ATOM 238 C LYS A 19 8.871 -6.873 3.692 1.00 1.33 C ATOM 239 O LYS A 19 9.405 -6.717 4.791 1.00 1.40 O ATOM 240 CB LYS A 19 10.288 -8.216 2.128 1.00 1.55 C ATOM 241 CG LYS A 19 9.239 -9.298 1.930 1.00 1.51 C ATOM 242 CD LYS A 19 9.856 -10.687 1.975 1.00 1.73 C ATOM 243 CE LYS A 19 8.791 -11.771 1.926 1.00 1.86 C ATOM 244 NZ LYS A 19 9.371 -13.129 2.119 1.00 2.46 N ATOM 0 H LYS A 19 11.516 -6.089 3.135 1.00 1.53 H new ATOM 0 HA LYS A 19 9.040 -6.553 1.586 1.00 1.41 H new ATOM 0 HB2 LYS A 19 10.913 -8.160 1.236 1.00 1.55 H new ATOM 0 HB3 LYS A 19 10.938 -8.499 2.955 1.00 1.55 H new ATOM 0 HG2 LYS A 19 8.476 -9.212 2.704 1.00 1.51 H new ATOM 0 HG3 LYS A 19 8.740 -9.151 0.972 1.00 1.51 H new ATOM 0 HD2 LYS A 19 10.541 -10.810 1.136 1.00 1.73 H new ATOM 0 HD3 LYS A 19 10.445 -10.795 2.885 1.00 1.73 H new ATOM 0 HE2 LYS A 19 8.045 -11.582 2.698 1.00 1.86 H new ATOM 0 HE3 LYS A 19 8.275 -11.730 0.967 1.00 1.86 H new ATOM 0 HZ1 LYS A 19 8.612 -13.839 2.079 1.00 2.46 H new ATOM 0 HZ2 LYS A 19 10.065 -13.320 1.368 1.00 2.46 H new ATOM 0 HZ3 LYS A 19 9.842 -13.177 3.045 1.00 2.46 H new ATOM 258 N LEU A 20 7.567 -7.083 3.545 1.00 1.24 N ATOM 259 CA LEU A 20 6.667 -7.143 4.691 1.00 1.19 C ATOM 260 C LEU A 20 5.659 -8.280 4.532 1.00 1.14 C ATOM 261 O LEU A 20 4.677 -8.149 3.802 1.00 1.03 O ATOM 262 CB LEU A 20 5.931 -5.812 4.856 1.00 1.16 C ATOM 263 CG LEU A 20 6.604 -4.812 5.798 1.00 1.47 C ATOM 264 CD1 LEU A 20 5.758 -3.555 5.935 1.00 1.93 C ATOM 265 CD2 LEU A 20 6.846 -5.444 7.160 1.00 2.11 C ATOM 0 H LEU A 20 7.110 -7.215 2.643 1.00 1.24 H new ATOM 0 HA LEU A 20 7.264 -7.333 5.583 1.00 1.19 H new ATOM 0 HB2 LEU A 20 5.825 -5.349 3.875 1.00 1.16 H new ATOM 0 HB3 LEU A 20 4.925 -6.014 5.224 1.00 1.16 H new ATOM 0 HG LEU A 20 7.568 -4.532 5.372 1.00 1.47 H new ATOM 0 HD11 LEU A 20 6.252 -2.855 6.609 1.00 1.93 H new ATOM 0 HD12 LEU A 20 5.635 -3.091 4.956 1.00 1.93 H new ATOM 0 HD13 LEU A 20 4.780 -3.817 6.338 1.00 1.93 H new ATOM 0 HD21 LEU A 20 7.325 -4.719 7.818 1.00 2.11 H new ATOM 0 HD22 LEU A 20 5.894 -5.752 7.592 1.00 2.11 H new ATOM 0 HD23 LEU A 20 7.492 -6.315 7.048 1.00 2.11 H new ATOM 277 N PRO A 21 5.887 -9.417 5.216 1.00 1.31 N ATOM 278 CA PRO A 21 4.990 -10.575 5.142 1.00 1.37 C ATOM 279 C PRO A 21 3.529 -10.194 5.359 1.00 1.17 C ATOM 280 O PRO A 21 3.222 -9.291 6.137 1.00 1.06 O ATOM 281 CB PRO A 21 5.482 -11.476 6.275 1.00 1.59 C ATOM 282 CG PRO A 21 6.921 -11.130 6.433 1.00 1.72 C ATOM 283 CD PRO A 21 7.034 -9.664 6.112 1.00 1.52 C ATOM 0 HA PRO A 21 5.016 -11.048 4.160 1.00 1.37 H new ATOM 0 HB2 PRO A 21 4.927 -11.294 7.195 1.00 1.59 H new ATOM 0 HB3 PRO A 21 5.353 -12.530 6.028 1.00 1.59 H new ATOM 0 HG2 PRO A 21 7.262 -11.334 7.448 1.00 1.72 H new ATOM 0 HG3 PRO A 21 7.541 -11.725 5.762 1.00 1.72 H new ATOM 0 HD2 PRO A 21 6.980 -9.051 7.012 1.00 1.52 H new ATOM 0 HD3 PRO A 21 7.981 -9.432 5.625 1.00 1.52 H new ATOM 291 N ARG A 22 2.632 -10.888 4.665 1.00 1.17 N ATOM 292 CA ARG A 22 1.202 -10.623 4.781 1.00 1.04 C ATOM 293 C ARG A 22 0.729 -10.799 6.220 1.00 1.05 C ATOM 294 O ARG A 22 -0.166 -10.091 6.681 1.00 0.94 O ATOM 295 CB ARG A 22 0.414 -11.552 3.855 1.00 1.16 C ATOM 296 CG ARG A 22 0.881 -12.998 3.903 1.00 1.41 C ATOM 297 CD ARG A 22 -0.281 -13.964 3.734 1.00 1.57 C ATOM 298 NE ARG A 22 0.149 -15.358 3.829 1.00 1.81 N ATOM 299 CZ ARG A 22 -0.678 -16.374 4.068 1.00 1.88 C ATOM 300 NH1 ARG A 22 -1.976 -16.156 4.236 1.00 2.40 N ATOM 301 NH2 ARG A 22 -0.205 -17.610 4.139 1.00 2.08 N ATOM 0 H ARG A 22 2.870 -11.638 4.016 1.00 1.17 H new ATOM 0 HA ARG A 22 1.025 -9.589 4.485 1.00 1.04 H new ATOM 0 HB2 ARG A 22 -0.641 -11.511 4.125 1.00 1.16 H new ATOM 0 HB3 ARG A 22 0.496 -11.186 2.831 1.00 1.16 H new ATOM 0 HG2 ARG A 22 1.616 -13.170 3.117 1.00 1.41 H new ATOM 0 HG3 ARG A 22 1.379 -13.189 4.853 1.00 1.41 H new ATOM 0 HD2 ARG A 22 -1.033 -13.764 4.497 1.00 1.57 H new ATOM 0 HD3 ARG A 22 -0.755 -13.796 2.767 1.00 1.57 H new ATOM 0 HE ARG A 22 1.140 -15.564 3.705 1.00 1.81 H new ATOM 0 HH11 ARG A 22 -2.345 -15.207 4.182 1.00 2.40 H new ATOM 0 HH12 ARG A 22 -2.605 -16.938 4.419 1.00 2.40 H new ATOM 0 HH21 ARG A 22 0.792 -17.783 4.011 1.00 2.08 H new ATOM 0 HH22 ARG A 22 -0.838 -18.389 4.322 1.00 2.08 H new ATOM 315 N ASN A 23 1.335 -11.749 6.925 1.00 1.25 N ATOM 316 CA ASN A 23 0.975 -12.018 8.313 1.00 1.33 C ATOM 317 C ASN A 23 1.228 -10.796 9.191 1.00 1.23 C ATOM 318 O ASN A 23 0.583 -10.620 10.225 1.00 1.27 O ATOM 319 CB ASN A 23 1.767 -13.215 8.844 1.00 1.60 C ATOM 320 CG ASN A 23 1.010 -13.980 9.911 1.00 1.76 C ATOM 321 OD1 ASN A 23 0.000 -13.507 10.432 1.00 2.27 O ATOM 322 ND2 ASN A 23 1.496 -15.171 10.242 1.00 1.97 N ATOM 0 H ASN A 23 2.077 -12.345 6.558 1.00 1.25 H new ATOM 0 HA ASN A 23 -0.089 -12.250 8.346 1.00 1.33 H new ATOM 0 HB2 ASN A 23 2.004 -13.886 8.018 1.00 1.60 H new ATOM 0 HB3 ASN A 23 2.715 -12.867 9.254 1.00 1.60 H new ATOM 0 HD21 ASN A 23 1.029 -15.732 10.954 1.00 1.97 H new ATOM 0 HD22 ASN A 23 2.336 -15.524 9.784 1.00 1.97 H new ATOM 329 N PHE A 24 2.170 -9.955 8.775 1.00 1.15 N ATOM 330 CA PHE A 24 2.505 -8.751 9.527 1.00 1.13 C ATOM 331 C PHE A 24 1.785 -7.532 8.956 1.00 0.96 C ATOM 332 O PHE A 24 2.291 -6.412 9.021 1.00 1.06 O ATOM 333 CB PHE A 24 4.019 -8.522 9.512 1.00 1.25 C ATOM 334 CG PHE A 24 4.687 -8.848 10.817 1.00 1.35 C ATOM 335 CD1 PHE A 24 4.152 -8.402 12.015 1.00 1.92 C ATOM 336 CD2 PHE A 24 5.851 -9.600 10.846 1.00 1.89 C ATOM 337 CE1 PHE A 24 4.765 -8.700 13.217 1.00 2.22 C ATOM 338 CE2 PHE A 24 6.469 -9.901 12.045 1.00 2.24 C ATOM 339 CZ PHE A 24 5.925 -9.450 13.232 1.00 2.12 C ATOM 0 H PHE A 24 2.714 -10.085 7.922 1.00 1.15 H new ATOM 0 HA PHE A 24 2.176 -8.891 10.557 1.00 1.13 H new ATOM 0 HB2 PHE A 24 4.463 -9.130 8.724 1.00 1.25 H new ATOM 0 HB3 PHE A 24 4.218 -7.480 9.261 1.00 1.25 H new ATOM 0 HD1 PHE A 24 3.246 -7.815 12.009 1.00 1.92 H new ATOM 0 HD2 PHE A 24 6.280 -9.955 9.921 1.00 1.89 H new ATOM 0 HE1 PHE A 24 4.338 -8.347 14.144 1.00 2.22 H new ATOM 0 HE2 PHE A 24 7.376 -10.488 12.054 1.00 2.24 H new ATOM 0 HZ PHE A 24 6.406 -9.683 14.170 1.00 2.12 H new ATOM 349 N VAL A 25 0.600 -7.757 8.397 1.00 0.89 N ATOM 350 CA VAL A 25 -0.188 -6.677 7.816 1.00 0.79 C ATOM 351 C VAL A 25 -1.661 -6.811 8.186 1.00 0.88 C ATOM 352 O VAL A 25 -2.200 -7.916 8.242 1.00 0.97 O ATOM 353 CB VAL A 25 -0.057 -6.647 6.282 1.00 0.68 C ATOM 354 CG1 VAL A 25 -0.719 -5.401 5.713 1.00 0.68 C ATOM 355 CG2 VAL A 25 1.405 -6.718 5.870 1.00 0.72 C ATOM 0 H VAL A 25 0.165 -8.677 8.334 1.00 0.89 H new ATOM 0 HA VAL A 25 0.204 -5.746 8.225 1.00 0.79 H new ATOM 0 HB VAL A 25 -0.568 -7.519 5.875 1.00 0.68 H new ATOM 0 HG11 VAL A 25 -0.616 -5.398 4.628 1.00 0.68 H new ATOM 0 HG12 VAL A 25 -1.776 -5.398 5.977 1.00 0.68 H new ATOM 0 HG13 VAL A 25 -0.239 -4.513 6.126 1.00 0.68 H new ATOM 0 HG21 VAL A 25 1.478 -6.696 4.783 1.00 0.72 H new ATOM 0 HG22 VAL A 25 1.942 -5.866 6.287 1.00 0.72 H new ATOM 0 HG23 VAL A 25 1.844 -7.643 6.244 1.00 0.72 H new ATOM 365 N VAL A 26 -2.307 -5.677 8.436 1.00 0.96 N ATOM 366 CA VAL A 26 -3.719 -5.665 8.800 1.00 1.14 C ATOM 367 C VAL A 26 -4.603 -5.558 7.561 1.00 1.12 C ATOM 368 O VAL A 26 -5.367 -6.472 7.251 1.00 1.20 O ATOM 369 CB VAL A 26 -4.042 -4.497 9.753 1.00 1.34 C ATOM 370 CG1 VAL A 26 -5.496 -4.551 10.197 1.00 1.55 C ATOM 371 CG2 VAL A 26 -3.109 -4.516 10.954 1.00 1.41 C ATOM 0 H VAL A 26 -1.875 -4.754 8.393 1.00 0.96 H new ATOM 0 HA VAL A 26 -3.925 -6.606 9.309 1.00 1.14 H new ATOM 0 HB VAL A 26 -3.888 -3.562 9.215 1.00 1.34 H new ATOM 0 HG11 VAL A 26 -5.702 -3.718 10.869 1.00 1.55 H new ATOM 0 HG12 VAL A 26 -6.146 -4.483 9.324 1.00 1.55 H new ATOM 0 HG13 VAL A 26 -5.683 -5.491 10.716 1.00 1.55 H new ATOM 0 HG21 VAL A 26 -3.351 -3.685 11.616 1.00 1.41 H new ATOM 0 HG22 VAL A 26 -3.229 -5.456 11.493 1.00 1.41 H new ATOM 0 HG23 VAL A 26 -2.077 -4.421 10.615 1.00 1.41 H new ATOM 381 N ASP A 27 -4.493 -4.436 6.857 1.00 1.10 N ATOM 382 CA ASP A 27 -5.282 -4.210 5.651 1.00 1.14 C ATOM 383 C ASP A 27 -4.486 -3.417 4.620 1.00 1.01 C ATOM 384 O ASP A 27 -3.333 -3.055 4.856 1.00 0.90 O ATOM 385 CB ASP A 27 -6.575 -3.469 5.995 1.00 1.39 C ATOM 386 CG ASP A 27 -7.654 -4.398 6.515 1.00 1.68 C ATOM 387 OD1 ASP A 27 -7.412 -5.077 7.535 1.00 2.39 O ATOM 388 OD2 ASP A 27 -8.742 -4.446 5.903 1.00 1.77 O ATOM 0 H ASP A 27 -3.866 -3.670 7.101 1.00 1.10 H new ATOM 0 HA ASP A 27 -5.530 -5.181 5.222 1.00 1.14 H new ATOM 0 HB2 ASP A 27 -6.365 -2.706 6.744 1.00 1.39 H new ATOM 0 HB3 ASP A 27 -6.941 -2.952 5.108 1.00 1.39 H new ATOM 393 N TYR A 28 -5.109 -3.149 3.477 1.00 1.07 N ATOM 394 CA TYR A 28 -4.459 -2.398 2.410 1.00 0.98 C ATOM 395 C TYR A 28 -5.273 -1.162 2.041 1.00 1.15 C ATOM 396 O TYR A 28 -6.370 -0.953 2.558 1.00 1.36 O ATOM 397 CB TYR A 28 -4.268 -3.283 1.177 1.00 0.90 C ATOM 398 CG TYR A 28 -5.545 -3.935 0.695 1.00 1.07 C ATOM 399 CD1 TYR A 28 -5.960 -5.157 1.208 1.00 1.62 C ATOM 400 CD2 TYR A 28 -6.334 -3.327 -0.273 1.00 1.60 C ATOM 401 CE1 TYR A 28 -7.126 -5.755 0.770 1.00 1.78 C ATOM 402 CE2 TYR A 28 -7.502 -3.919 -0.716 1.00 1.77 C ATOM 403 CZ TYR A 28 -7.893 -5.132 -0.192 1.00 1.50 C ATOM 404 OH TYR A 28 -9.055 -5.725 -0.630 1.00 1.74 O ATOM 0 H TYR A 28 -6.063 -3.441 3.266 1.00 1.07 H new ATOM 0 HA TYR A 28 -3.483 -2.074 2.771 1.00 0.98 H new ATOM 0 HB2 TYR A 28 -3.850 -2.681 0.370 1.00 0.90 H new ATOM 0 HB3 TYR A 28 -3.538 -4.059 1.407 1.00 0.90 H new ATOM 0 HD1 TYR A 28 -5.362 -5.648 1.961 1.00 1.62 H new ATOM 0 HD2 TYR A 28 -6.030 -2.377 -0.686 1.00 1.60 H new ATOM 0 HE1 TYR A 28 -7.435 -6.706 1.179 1.00 1.78 H new ATOM 0 HE2 TYR A 28 -8.105 -3.433 -1.469 1.00 1.77 H new ATOM 0 HH TYR A 28 -9.477 -5.156 -1.307 1.00 1.74 H new ATOM 414 N TYR A 29 -4.729 -0.346 1.144 1.00 1.10 N ATOM 415 CA TYR A 29 -5.405 0.869 0.706 1.00 1.28 C ATOM 416 C TYR A 29 -4.958 1.265 -0.698 1.00 1.27 C ATOM 417 O TYR A 29 -3.792 1.103 -1.057 1.00 1.32 O ATOM 418 CB TYR A 29 -5.128 2.012 1.686 1.00 1.45 C ATOM 419 CG TYR A 29 -6.344 2.858 1.991 1.00 1.65 C ATOM 420 CD1 TYR A 29 -7.576 2.270 2.249 1.00 2.29 C ATOM 421 CD2 TYR A 29 -6.259 4.244 2.022 1.00 2.02 C ATOM 422 CE1 TYR A 29 -8.689 3.040 2.529 1.00 2.58 C ATOM 423 CE2 TYR A 29 -7.368 5.021 2.301 1.00 2.40 C ATOM 424 CZ TYR A 29 -8.580 4.414 2.553 1.00 2.41 C ATOM 425 OH TYR A 29 -9.686 5.184 2.832 1.00 2.88 O ATOM 0 H TYR A 29 -3.821 -0.505 0.706 1.00 1.10 H new ATOM 0 HA TYR A 29 -6.477 0.672 0.683 1.00 1.28 H new ATOM 0 HB2 TYR A 29 -4.743 1.596 2.617 1.00 1.45 H new ATOM 0 HB3 TYR A 29 -4.346 2.650 1.275 1.00 1.45 H new ATOM 0 HD1 TYR A 29 -7.665 1.194 2.230 1.00 2.29 H new ATOM 0 HD2 TYR A 29 -5.311 4.723 1.825 1.00 2.02 H new ATOM 0 HE1 TYR A 29 -9.640 2.568 2.728 1.00 2.58 H new ATOM 0 HE2 TYR A 29 -7.285 6.098 2.321 1.00 2.40 H new ATOM 0 HH TYR A 29 -9.438 6.132 2.811 1.00 2.88 H new ATOM 435 N GLU A 30 -5.894 1.784 -1.486 1.00 1.35 N ATOM 436 CA GLU A 30 -5.596 2.203 -2.851 1.00 1.39 C ATOM 437 C GLU A 30 -5.509 3.723 -2.947 1.00 1.53 C ATOM 438 O GLU A 30 -6.011 4.439 -2.081 1.00 1.59 O ATOM 439 CB GLU A 30 -6.665 1.680 -3.812 1.00 1.42 C ATOM 440 CG GLU A 30 -6.340 0.317 -4.401 1.00 1.34 C ATOM 441 CD GLU A 30 -6.675 -0.821 -3.457 1.00 1.27 C ATOM 442 OE1 GLU A 30 -6.507 -0.645 -2.232 1.00 1.66 O ATOM 443 OE2 GLU A 30 -7.106 -1.888 -3.943 1.00 1.72 O ATOM 0 H GLU A 30 -6.864 1.924 -1.203 1.00 1.35 H new ATOM 0 HA GLU A 30 -4.630 1.784 -3.130 1.00 1.39 H new ATOM 0 HB2 GLU A 30 -7.617 1.621 -3.285 1.00 1.42 H new ATOM 0 HB3 GLU A 30 -6.793 2.396 -4.624 1.00 1.42 H new ATOM 0 HG2 GLU A 30 -6.892 0.187 -5.332 1.00 1.34 H new ATOM 0 HG3 GLU A 30 -5.280 0.277 -4.651 1.00 1.34 H new ATOM 450 N THR A 31 -4.867 4.208 -4.005 1.00 1.67 N ATOM 451 CA THR A 31 -4.715 5.643 -4.214 1.00 1.84 C ATOM 452 C THR A 31 -5.855 6.194 -5.063 1.00 1.96 C ATOM 453 O THR A 31 -6.524 5.450 -5.780 1.00 1.96 O ATOM 454 CB THR A 31 -3.373 5.942 -4.885 1.00 1.88 C ATOM 455 OG1 THR A 31 -3.314 5.352 -6.172 1.00 1.83 O ATOM 456 CG2 THR A 31 -2.184 5.441 -4.095 1.00 1.85 C ATOM 0 H THR A 31 -4.444 3.629 -4.730 1.00 1.67 H new ATOM 0 HA THR A 31 -4.744 6.131 -3.240 1.00 1.84 H new ATOM 0 HB THR A 31 -3.316 7.029 -4.946 1.00 1.88 H new ATOM 0 HG1 THR A 31 -2.742 5.894 -6.754 1.00 1.83 H new ATOM 0 HG21 THR A 31 -1.265 5.686 -4.627 1.00 1.85 H new ATOM 0 HG22 THR A 31 -2.173 5.916 -3.114 1.00 1.85 H new ATOM 0 HG23 THR A 31 -2.257 4.360 -3.974 1.00 1.85 H new ATOM 464 N SER A 32 -6.072 7.503 -4.977 1.00 2.10 N ATOM 465 CA SER A 32 -7.132 8.153 -5.738 1.00 2.25 C ATOM 466 C SER A 32 -6.919 7.966 -7.236 1.00 2.23 C ATOM 467 O SER A 32 -6.063 7.190 -7.659 1.00 2.16 O ATOM 468 CB SER A 32 -7.188 9.645 -5.401 1.00 2.42 C ATOM 469 OG SER A 32 -8.336 10.253 -5.968 1.00 2.58 O ATOM 0 H SER A 32 -5.528 8.134 -4.388 1.00 2.10 H new ATOM 0 HA SER A 32 -8.080 7.689 -5.464 1.00 2.25 H new ATOM 0 HB2 SER A 32 -7.200 9.776 -4.319 1.00 2.42 H new ATOM 0 HB3 SER A 32 -6.290 10.139 -5.772 1.00 2.42 H new ATOM 0 HG SER A 32 -8.350 11.205 -5.737 1.00 2.58 H new ATOM 475 N SER A 33 -7.704 8.683 -8.035 1.00 2.32 N ATOM 476 CA SER A 33 -7.601 8.596 -9.487 1.00 2.33 C ATOM 477 C SER A 33 -7.166 9.930 -10.083 1.00 2.37 C ATOM 478 O SER A 33 -7.540 10.270 -11.206 1.00 2.41 O ATOM 479 CB SER A 33 -8.940 8.167 -10.089 1.00 2.42 C ATOM 480 OG SER A 33 -10.025 8.741 -9.380 1.00 2.54 O ATOM 0 H SER A 33 -8.418 9.330 -7.701 1.00 2.32 H new ATOM 0 HA SER A 33 -6.846 7.848 -9.728 1.00 2.33 H new ATOM 0 HB2 SER A 33 -8.985 8.468 -11.136 1.00 2.42 H new ATOM 0 HB3 SER A 33 -9.021 7.080 -10.067 1.00 2.42 H new ATOM 0 HG SER A 33 -10.870 8.453 -9.785 1.00 2.54 H new ATOM 486 N LEU A 34 -6.375 10.683 -9.325 1.00 2.49 N ATOM 487 CA LEU A 34 -5.890 11.980 -9.781 1.00 2.56 C ATOM 488 C LEU A 34 -4.419 11.903 -10.175 1.00 2.54 C ATOM 489 O LEU A 34 -3.966 12.622 -11.066 1.00 2.65 O ATOM 490 CB LEU A 34 -6.084 13.033 -8.688 1.00 2.69 C ATOM 491 CG LEU A 34 -7.437 13.747 -8.710 1.00 2.75 C ATOM 492 CD1 LEU A 34 -7.683 14.464 -7.391 1.00 2.94 C ATOM 493 CD2 LEU A 34 -7.503 14.726 -9.872 1.00 2.85 C ATOM 0 H LEU A 34 -6.057 10.417 -8.393 1.00 2.49 H new ATOM 0 HA LEU A 34 -6.467 12.268 -10.660 1.00 2.56 H new ATOM 0 HB2 LEU A 34 -5.959 12.554 -7.717 1.00 2.69 H new ATOM 0 HB3 LEU A 34 -5.295 13.779 -8.779 1.00 2.69 H new ATOM 0 HG LEU A 34 -8.219 13.000 -8.845 1.00 2.75 H new ATOM 0 HD11 LEU A 34 -8.650 14.966 -7.425 1.00 2.94 H new ATOM 0 HD12 LEU A 34 -7.679 13.739 -6.577 1.00 2.94 H new ATOM 0 HD13 LEU A 34 -6.897 15.201 -7.225 1.00 2.94 H new ATOM 0 HD21 LEU A 34 -8.472 15.225 -9.873 1.00 2.85 H new ATOM 0 HD22 LEU A 34 -6.712 15.469 -9.767 1.00 2.85 H new ATOM 0 HD23 LEU A 34 -7.372 14.187 -10.810 1.00 2.85 H new ATOM 505 N CYS A 35 -3.677 11.026 -9.506 1.00 2.51 N ATOM 506 CA CYS A 35 -2.257 10.855 -9.788 1.00 2.51 C ATOM 507 C CYS A 35 -2.047 9.922 -10.976 1.00 2.38 C ATOM 508 O CYS A 35 -2.813 8.981 -11.182 1.00 2.21 O ATOM 509 CB CYS A 35 -1.534 10.303 -8.558 1.00 2.46 C ATOM 510 SG CYS A 35 -1.172 11.554 -7.284 1.00 2.82 S ATOM 0 H CYS A 35 -4.036 10.423 -8.765 1.00 2.51 H new ATOM 0 HA CYS A 35 -1.842 11.831 -10.037 1.00 2.51 H new ATOM 0 HB2 CYS A 35 -2.143 9.515 -8.115 1.00 2.46 H new ATOM 0 HB3 CYS A 35 -0.599 9.843 -8.876 1.00 2.46 H new ATOM 515 N SER A 36 -1.004 10.191 -11.756 1.00 2.52 N ATOM 516 CA SER A 36 -0.691 9.375 -12.925 1.00 2.48 C ATOM 517 C SER A 36 0.259 8.232 -12.570 1.00 2.30 C ATOM 518 O SER A 36 0.975 7.722 -13.431 1.00 2.35 O ATOM 519 CB SER A 36 -0.073 10.242 -14.023 1.00 2.78 C ATOM 520 OG SER A 36 -0.422 11.605 -13.855 1.00 3.46 O ATOM 0 H SER A 36 -0.361 10.968 -11.600 1.00 2.52 H new ATOM 0 HA SER A 36 -1.623 8.941 -13.287 1.00 2.48 H new ATOM 0 HB2 SER A 36 1.012 10.137 -14.006 1.00 2.78 H new ATOM 0 HB3 SER A 36 -0.412 9.894 -14.999 1.00 2.78 H new ATOM 0 HG SER A 36 -0.013 12.138 -14.569 1.00 3.46 H new ATOM 526 N GLN A 37 0.263 7.833 -11.301 1.00 2.15 N ATOM 527 CA GLN A 37 1.128 6.751 -10.845 1.00 1.99 C ATOM 528 C GLN A 37 0.492 6.001 -9.678 1.00 1.76 C ATOM 529 O GLN A 37 0.755 6.308 -8.515 1.00 1.81 O ATOM 530 CB GLN A 37 2.493 7.303 -10.429 1.00 2.17 C ATOM 531 CG GLN A 37 2.408 8.465 -9.453 1.00 2.34 C ATOM 532 CD GLN A 37 3.394 8.339 -8.308 1.00 2.39 C ATOM 533 OE1 GLN A 37 4.409 7.651 -8.421 1.00 2.61 O ATOM 534 NE2 GLN A 37 3.099 9.004 -7.197 1.00 2.67 N ATOM 0 H GLN A 37 -0.322 8.242 -10.572 1.00 2.15 H new ATOM 0 HA GLN A 37 1.262 6.053 -11.671 1.00 1.99 H new ATOM 0 HB2 GLN A 37 3.077 6.502 -9.977 1.00 2.17 H new ATOM 0 HB3 GLN A 37 3.032 7.626 -11.320 1.00 2.17 H new ATOM 0 HG2 GLN A 37 2.594 9.397 -9.987 1.00 2.34 H new ATOM 0 HG3 GLN A 37 1.396 8.524 -9.051 1.00 2.34 H new ATOM 0 HE21 GLN A 37 2.247 9.562 -7.148 1.00 2.67 H new ATOM 0 HE22 GLN A 37 3.725 8.957 -6.393 1.00 2.67 H new ATOM 543 N PRO A 38 -0.356 5.001 -9.974 1.00 1.59 N ATOM 544 CA PRO A 38 -1.030 4.205 -8.942 1.00 1.44 C ATOM 545 C PRO A 38 -0.051 3.631 -7.923 1.00 1.33 C ATOM 546 O PRO A 38 1.138 3.485 -8.204 1.00 1.36 O ATOM 547 CB PRO A 38 -1.696 3.080 -9.737 1.00 1.41 C ATOM 548 CG PRO A 38 -1.886 3.642 -11.103 1.00 1.56 C ATOM 549 CD PRO A 38 -0.725 4.568 -11.335 1.00 1.63 C ATOM 0 HA PRO A 38 -1.730 4.803 -8.359 1.00 1.44 H new ATOM 0 HB2 PRO A 38 -1.071 2.188 -9.760 1.00 1.41 H new ATOM 0 HB3 PRO A 38 -2.648 2.791 -9.292 1.00 1.41 H new ATOM 0 HG2 PRO A 38 -1.909 2.850 -11.851 1.00 1.56 H new ATOM 0 HG3 PRO A 38 -2.833 4.177 -11.177 1.00 1.56 H new ATOM 0 HD2 PRO A 38 0.101 4.060 -11.833 1.00 1.63 H new ATOM 0 HD3 PRO A 38 -1.005 5.413 -11.964 1.00 1.63 H new ATOM 557 N ALA A 39 -0.560 3.308 -6.738 1.00 1.28 N ATOM 558 CA ALA A 39 0.270 2.750 -5.678 1.00 1.22 C ATOM 559 C ALA A 39 -0.571 1.968 -4.675 1.00 1.14 C ATOM 560 O ALA A 39 -1.605 2.446 -4.209 1.00 1.26 O ATOM 561 CB ALA A 39 1.040 3.857 -4.974 1.00 1.41 C ATOM 0 H ALA A 39 -1.542 3.423 -6.489 1.00 1.28 H new ATOM 0 HA ALA A 39 0.980 2.059 -6.132 1.00 1.22 H new ATOM 0 HB1 ALA A 39 1.656 3.426 -4.184 1.00 1.41 H new ATOM 0 HB2 ALA A 39 1.678 4.370 -5.693 1.00 1.41 H new ATOM 0 HB3 ALA A 39 0.338 4.569 -4.539 1.00 1.41 H new ATOM 567 N VAL A 40 -0.118 0.762 -4.345 1.00 0.98 N ATOM 568 CA VAL A 40 -0.826 -0.088 -3.396 1.00 0.91 C ATOM 569 C VAL A 40 -0.276 0.094 -1.984 1.00 0.89 C ATOM 570 O VAL A 40 0.885 -0.213 -1.715 1.00 0.91 O ATOM 571 CB VAL A 40 -0.723 -1.575 -3.791 1.00 0.80 C ATOM 572 CG1 VAL A 40 -1.528 -2.446 -2.836 1.00 0.77 C ATOM 573 CG2 VAL A 40 -1.185 -1.777 -5.227 1.00 0.88 C ATOM 0 H VAL A 40 0.737 0.352 -4.722 1.00 0.98 H new ATOM 0 HA VAL A 40 -1.874 0.213 -3.417 1.00 0.91 H new ATOM 0 HB VAL A 40 0.322 -1.877 -3.721 1.00 0.80 H new ATOM 0 HG11 VAL A 40 -1.440 -3.491 -3.135 1.00 0.77 H new ATOM 0 HG12 VAL A 40 -1.145 -2.325 -1.823 1.00 0.77 H new ATOM 0 HG13 VAL A 40 -2.576 -2.147 -2.866 1.00 0.77 H new ATOM 0 HG21 VAL A 40 -1.106 -2.832 -5.490 1.00 0.88 H new ATOM 0 HG22 VAL A 40 -2.222 -1.456 -5.324 1.00 0.88 H new ATOM 0 HG23 VAL A 40 -0.558 -1.188 -5.897 1.00 0.88 H new ATOM 583 N VAL A 41 -1.119 0.593 -1.086 1.00 0.94 N ATOM 584 CA VAL A 41 -0.719 0.815 0.298 1.00 0.97 C ATOM 585 C VAL A 41 -0.993 -0.419 1.152 1.00 0.84 C ATOM 586 O VAL A 41 -1.852 -1.236 0.822 1.00 0.80 O ATOM 587 CB VAL A 41 -1.455 2.024 0.908 1.00 1.20 C ATOM 588 CG1 VAL A 41 -0.959 2.301 2.319 1.00 1.26 C ATOM 589 CG2 VAL A 41 -1.286 3.252 0.026 1.00 1.35 C ATOM 0 H VAL A 41 -2.084 0.851 -1.292 1.00 0.94 H new ATOM 0 HA VAL A 41 0.352 1.018 0.291 1.00 0.97 H new ATOM 0 HB VAL A 41 -2.517 1.786 0.964 1.00 1.20 H new ATOM 0 HG11 VAL A 41 -1.492 3.158 2.730 1.00 1.26 H new ATOM 0 HG12 VAL A 41 -1.138 1.427 2.946 1.00 1.26 H new ATOM 0 HG13 VAL A 41 0.109 2.516 2.293 1.00 1.26 H new ATOM 0 HG21 VAL A 41 -1.812 4.096 0.472 1.00 1.35 H new ATOM 0 HG22 VAL A 41 -0.227 3.492 -0.065 1.00 1.35 H new ATOM 0 HG23 VAL A 41 -1.698 3.049 -0.963 1.00 1.35 H new ATOM 599 N PHE A 42 -0.256 -0.546 2.251 1.00 0.84 N ATOM 600 CA PHE A 42 -0.419 -1.681 3.154 1.00 0.74 C ATOM 601 C PHE A 42 -0.254 -1.248 4.607 1.00 0.88 C ATOM 602 O PHE A 42 0.864 -1.160 5.115 1.00 0.96 O ATOM 603 CB PHE A 42 0.594 -2.776 2.817 1.00 0.58 C ATOM 604 CG PHE A 42 0.096 -3.761 1.798 1.00 0.51 C ATOM 605 CD1 PHE A 42 -1.030 -4.528 2.048 1.00 1.17 C ATOM 606 CD2 PHE A 42 0.755 -3.920 0.589 1.00 1.41 C ATOM 607 CE1 PHE A 42 -1.490 -5.435 1.113 1.00 1.15 C ATOM 608 CE2 PHE A 42 0.300 -4.825 -0.350 1.00 1.54 C ATOM 609 CZ PHE A 42 -0.824 -5.584 -0.088 1.00 0.76 C ATOM 0 H PHE A 42 0.459 0.122 2.538 1.00 0.84 H new ATOM 0 HA PHE A 42 -1.427 -2.076 3.024 1.00 0.74 H new ATOM 0 HB2 PHE A 42 1.508 -2.312 2.446 1.00 0.58 H new ATOM 0 HB3 PHE A 42 0.856 -3.311 3.730 1.00 0.58 H new ATOM 0 HD1 PHE A 42 -1.555 -4.416 2.985 1.00 1.17 H new ATOM 0 HD2 PHE A 42 1.634 -3.329 0.379 1.00 1.41 H new ATOM 0 HE1 PHE A 42 -2.369 -6.027 1.321 1.00 1.15 H new ATOM 0 HE2 PHE A 42 0.823 -4.939 -1.288 1.00 1.54 H new ATOM 0 HZ PHE A 42 -1.181 -6.292 -0.821 1.00 0.76 H new ATOM 619 N GLN A 43 -1.373 -0.980 5.271 1.00 0.99 N ATOM 620 CA GLN A 43 -1.352 -0.557 6.666 1.00 1.13 C ATOM 621 C GLN A 43 -0.812 -1.667 7.562 1.00 1.04 C ATOM 622 O GLN A 43 -1.348 -2.775 7.586 1.00 0.97 O ATOM 623 CB GLN A 43 -2.757 -0.156 7.121 1.00 1.32 C ATOM 624 CG GLN A 43 -3.066 1.317 6.912 1.00 1.51 C ATOM 625 CD GLN A 43 -4.146 1.824 7.848 1.00 1.81 C ATOM 626 OE1 GLN A 43 -4.937 1.047 8.382 1.00 2.00 O ATOM 627 NE2 GLN A 43 -4.184 3.136 8.051 1.00 2.42 N ATOM 0 H GLN A 43 -2.306 -1.048 4.865 1.00 0.99 H new ATOM 0 HA GLN A 43 -0.691 0.306 6.748 1.00 1.13 H new ATOM 0 HB2 GLN A 43 -3.490 -0.753 6.578 1.00 1.32 H new ATOM 0 HB3 GLN A 43 -2.870 -0.396 8.178 1.00 1.32 H new ATOM 0 HG2 GLN A 43 -2.157 1.900 7.062 1.00 1.51 H new ATOM 0 HG3 GLN A 43 -3.380 1.476 5.880 1.00 1.51 H new ATOM 0 HE21 GLN A 43 -3.508 3.744 7.588 1.00 2.42 H new ATOM 0 HE22 GLN A 43 -4.889 3.536 8.670 1.00 2.42 H new ATOM 636 N THR A 44 0.253 -1.362 8.297 1.00 1.10 N ATOM 637 CA THR A 44 0.866 -2.335 9.194 1.00 1.07 C ATOM 638 C THR A 44 0.239 -2.263 10.584 1.00 1.23 C ATOM 639 O THR A 44 -0.395 -1.270 10.940 1.00 1.41 O ATOM 640 CB THR A 44 2.377 -2.101 9.285 1.00 1.10 C ATOM 641 OG1 THR A 44 2.756 -0.959 8.535 1.00 1.20 O ATOM 642 CG2 THR A 44 3.194 -3.271 8.782 1.00 1.00 C ATOM 0 H THR A 44 0.709 -0.450 8.289 1.00 1.10 H new ATOM 0 HA THR A 44 0.688 -3.330 8.787 1.00 1.07 H new ATOM 0 HB THR A 44 2.584 -1.962 10.346 1.00 1.10 H new ATOM 0 HG1 THR A 44 2.274 -0.174 8.868 1.00 1.20 H new ATOM 0 HG21 THR A 44 4.255 -3.040 8.874 1.00 1.00 H new ATOM 0 HG22 THR A 44 2.963 -4.157 9.373 1.00 1.00 H new ATOM 0 HG23 THR A 44 2.953 -3.460 7.736 1.00 1.00 H new ATOM 650 N LYS A 45 0.420 -3.324 11.364 1.00 1.22 N ATOM 651 CA LYS A 45 -0.129 -3.384 12.714 1.00 1.39 C ATOM 652 C LYS A 45 0.415 -2.249 13.576 1.00 1.54 C ATOM 653 O LYS A 45 -0.331 -1.366 13.999 1.00 1.71 O ATOM 654 CB LYS A 45 0.199 -4.732 13.360 1.00 1.38 C ATOM 655 CG LYS A 45 -0.647 -5.879 12.834 1.00 1.33 C ATOM 656 CD LYS A 45 -0.559 -7.097 13.739 1.00 1.41 C ATOM 657 CE LYS A 45 -0.874 -8.377 12.982 1.00 1.88 C ATOM 658 NZ LYS A 45 -1.054 -9.535 13.901 1.00 2.49 N ATOM 0 H LYS A 45 0.943 -4.154 11.084 1.00 1.22 H new ATOM 0 HA LYS A 45 -1.211 -3.275 12.644 1.00 1.39 H new ATOM 0 HB2 LYS A 45 1.251 -4.960 13.191 1.00 1.38 H new ATOM 0 HB3 LYS A 45 0.059 -4.653 14.438 1.00 1.38 H new ATOM 0 HG2 LYS A 45 -1.686 -5.559 12.753 1.00 1.33 H new ATOM 0 HG3 LYS A 45 -0.316 -6.146 11.830 1.00 1.33 H new ATOM 0 HD2 LYS A 45 0.442 -7.163 14.166 1.00 1.41 H new ATOM 0 HD3 LYS A 45 -1.254 -6.985 14.571 1.00 1.41 H new ATOM 0 HE2 LYS A 45 -1.780 -8.237 12.393 1.00 1.88 H new ATOM 0 HE3 LYS A 45 -0.068 -8.592 12.281 1.00 1.88 H new ATOM 0 HZ1 LYS A 45 -1.267 -10.388 13.346 1.00 2.49 H new ATOM 0 HZ2 LYS A 45 -0.181 -9.685 14.445 1.00 2.49 H new ATOM 0 HZ3 LYS A 45 -1.840 -9.341 14.554 1.00 2.49 H new ATOM 672 N ARG A 46 1.719 -2.279 13.832 1.00 1.53 N ATOM 673 CA ARG A 46 2.361 -1.252 14.645 1.00 1.70 C ATOM 674 C ARG A 46 2.848 -0.096 13.778 1.00 1.66 C ATOM 675 O ARG A 46 2.807 1.063 14.190 1.00 1.79 O ATOM 676 CB ARG A 46 3.535 -1.849 15.424 1.00 1.80 C ATOM 677 CG ARG A 46 3.111 -2.842 16.496 1.00 1.96 C ATOM 678 CD ARG A 46 3.800 -4.186 16.320 1.00 2.02 C ATOM 679 NE ARG A 46 4.216 -4.760 17.597 1.00 2.52 N ATOM 680 CZ ARG A 46 4.512 -6.046 17.771 1.00 3.06 C ATOM 681 NH1 ARG A 46 4.439 -6.895 16.753 1.00 3.30 N ATOM 682 NH2 ARG A 46 4.882 -6.486 18.966 1.00 3.84 N ATOM 0 H ARG A 46 2.351 -3.002 13.489 1.00 1.53 H new ATOM 0 HA ARG A 46 1.623 -0.868 15.349 1.00 1.70 H new ATOM 0 HB2 ARG A 46 4.209 -2.346 14.726 1.00 1.80 H new ATOM 0 HB3 ARG A 46 4.099 -1.041 15.891 1.00 1.80 H new ATOM 0 HG2 ARG A 46 3.347 -2.438 17.480 1.00 1.96 H new ATOM 0 HG3 ARG A 46 2.030 -2.979 16.458 1.00 1.96 H new ATOM 0 HD2 ARG A 46 3.124 -4.876 15.815 1.00 2.02 H new ATOM 0 HD3 ARG A 46 4.671 -4.065 15.676 1.00 2.02 H new ATOM 0 HE ARG A 46 4.284 -4.139 18.403 1.00 2.52 H new ATOM 0 HH11 ARG A 46 4.155 -6.563 15.831 1.00 3.30 H new ATOM 0 HH12 ARG A 46 4.667 -7.879 16.892 1.00 3.30 H new ATOM 0 HH21 ARG A 46 4.940 -5.839 19.752 1.00 3.84 H new ATOM 0 HH22 ARG A 46 5.109 -7.472 19.099 1.00 3.84 H new ATOM 696 N SER A 47 3.310 -0.419 12.574 1.00 1.74 N ATOM 697 CA SER A 47 3.805 0.594 11.649 1.00 1.74 C ATOM 698 C SER A 47 2.654 1.256 10.899 1.00 1.72 C ATOM 699 O SER A 47 1.530 0.754 10.896 1.00 1.78 O ATOM 700 CB SER A 47 4.786 -0.030 10.654 1.00 1.63 C ATOM 701 OG SER A 47 6.119 0.065 11.124 1.00 1.96 O ATOM 0 H SER A 47 3.352 -1.373 12.217 1.00 1.74 H new ATOM 0 HA SER A 47 4.323 1.358 12.229 1.00 1.74 H new ATOM 0 HB2 SER A 47 4.528 -1.077 10.492 1.00 1.63 H new ATOM 0 HB3 SER A 47 4.700 0.472 9.690 1.00 1.63 H new ATOM 0 HG SER A 47 6.726 -0.342 10.471 1.00 1.96 H new ATOM 707 N LYS A 48 2.943 2.388 10.265 1.00 1.73 N ATOM 708 CA LYS A 48 1.933 3.122 9.511 1.00 1.77 C ATOM 709 C LYS A 48 1.728 2.502 8.130 1.00 1.58 C ATOM 710 O LYS A 48 2.149 1.373 7.878 1.00 1.41 O ATOM 711 CB LYS A 48 2.340 4.591 9.374 1.00 1.97 C ATOM 712 CG LYS A 48 2.809 5.214 10.680 1.00 2.16 C ATOM 713 CD LYS A 48 4.162 5.890 10.524 1.00 2.28 C ATOM 714 CE LYS A 48 4.264 7.137 11.389 1.00 2.95 C ATOM 715 NZ LYS A 48 5.673 7.591 11.545 1.00 3.46 N ATOM 0 H LYS A 48 3.868 2.817 10.258 1.00 1.73 H new ATOM 0 HA LYS A 48 0.991 3.064 10.056 1.00 1.77 H new ATOM 0 HB2 LYS A 48 3.137 4.672 8.635 1.00 1.97 H new ATOM 0 HB3 LYS A 48 1.493 5.161 8.992 1.00 1.97 H new ATOM 0 HG2 LYS A 48 2.074 5.944 11.020 1.00 2.16 H new ATOM 0 HG3 LYS A 48 2.873 4.444 11.449 1.00 2.16 H new ATOM 0 HD2 LYS A 48 4.953 5.191 10.796 1.00 2.28 H new ATOM 0 HD3 LYS A 48 4.318 6.157 9.479 1.00 2.28 H new ATOM 0 HE2 LYS A 48 3.672 7.937 10.944 1.00 2.95 H new ATOM 0 HE3 LYS A 48 3.837 6.933 12.371 1.00 2.95 H new ATOM 0 HZ1 LYS A 48 5.699 8.443 12.141 1.00 3.46 H new ATOM 0 HZ2 LYS A 48 6.233 6.838 11.993 1.00 3.46 H new ATOM 0 HZ3 LYS A 48 6.073 7.810 10.610 1.00 3.46 H new ATOM 729 N GLN A 49 1.077 3.247 7.240 1.00 1.64 N ATOM 730 CA GLN A 49 0.816 2.770 5.887 1.00 1.49 C ATOM 731 C GLN A 49 2.114 2.397 5.177 1.00 1.41 C ATOM 732 O GLN A 49 3.163 2.990 5.427 1.00 1.54 O ATOM 733 CB GLN A 49 0.072 3.838 5.083 1.00 1.64 C ATOM 734 CG GLN A 49 -1.428 3.847 5.324 1.00 1.72 C ATOM 735 CD GLN A 49 -2.074 5.160 4.928 1.00 1.97 C ATOM 736 OE1 GLN A 49 -1.474 6.226 5.063 1.00 2.45 O ATOM 737 NE2 GLN A 49 -3.306 5.089 4.435 1.00 2.23 N ATOM 0 H GLN A 49 0.721 4.183 7.433 1.00 1.64 H new ATOM 0 HA GLN A 49 0.195 1.877 5.959 1.00 1.49 H new ATOM 0 HB2 GLN A 49 0.478 4.818 5.334 1.00 1.64 H new ATOM 0 HB3 GLN A 49 0.260 3.678 4.021 1.00 1.64 H new ATOM 0 HG2 GLN A 49 -1.888 3.035 4.760 1.00 1.72 H new ATOM 0 HG3 GLN A 49 -1.624 3.653 6.379 1.00 1.72 H new ATOM 0 HE21 GLN A 49 -3.766 4.184 4.340 1.00 2.23 H new ATOM 0 HE22 GLN A 49 -3.792 5.940 4.151 1.00 2.23 H new ATOM 746 N VAL A 50 2.034 1.410 4.290 1.00 1.23 N ATOM 747 CA VAL A 50 3.200 0.956 3.542 1.00 1.17 C ATOM 748 C VAL A 50 2.915 0.946 2.043 1.00 1.08 C ATOM 749 O VAL A 50 2.153 0.114 1.551 1.00 0.95 O ATOM 750 CB VAL A 50 3.636 -0.455 3.985 1.00 1.05 C ATOM 751 CG1 VAL A 50 4.874 -0.903 3.222 1.00 1.08 C ATOM 752 CG2 VAL A 50 3.885 -0.489 5.485 1.00 1.16 C ATOM 0 H VAL A 50 1.173 0.909 4.072 1.00 1.23 H new ATOM 0 HA VAL A 50 4.008 1.657 3.751 1.00 1.17 H new ATOM 0 HB VAL A 50 2.829 -1.151 3.755 1.00 1.05 H new ATOM 0 HG11 VAL A 50 5.163 -1.901 3.551 1.00 1.08 H new ATOM 0 HG12 VAL A 50 4.656 -0.922 2.154 1.00 1.08 H new ATOM 0 HG13 VAL A 50 5.691 -0.207 3.413 1.00 1.08 H new ATOM 0 HG21 VAL A 50 4.192 -1.492 5.780 1.00 1.16 H new ATOM 0 HG22 VAL A 50 4.672 0.221 5.739 1.00 1.16 H new ATOM 0 HG23 VAL A 50 2.970 -0.220 6.012 1.00 1.16 H new ATOM 762 N CYS A 51 3.533 1.875 1.322 1.00 1.20 N ATOM 763 CA CYS A 51 3.347 1.973 -0.121 1.00 1.16 C ATOM 764 C CYS A 51 4.260 0.998 -0.856 1.00 1.04 C ATOM 765 O CYS A 51 5.415 0.806 -0.475 1.00 1.09 O ATOM 766 CB CYS A 51 3.619 3.402 -0.596 1.00 1.33 C ATOM 767 SG CYS A 51 2.270 4.574 -0.239 1.00 1.51 S ATOM 0 H CYS A 51 4.167 2.571 1.713 1.00 1.20 H new ATOM 0 HA CYS A 51 2.313 1.713 -0.346 1.00 1.16 H new ATOM 0 HB2 CYS A 51 4.533 3.762 -0.124 1.00 1.33 H new ATOM 0 HB3 CYS A 51 3.799 3.388 -1.671 1.00 1.33 H new ATOM 772 N ALA A 52 3.735 0.385 -1.912 1.00 0.95 N ATOM 773 CA ALA A 52 4.503 -0.571 -2.702 1.00 0.90 C ATOM 774 C ALA A 52 4.190 -0.432 -4.187 1.00 0.92 C ATOM 775 O ALA A 52 3.029 -0.315 -4.578 1.00 0.99 O ATOM 776 CB ALA A 52 4.222 -1.990 -2.231 1.00 0.79 C ATOM 0 H ALA A 52 2.781 0.533 -2.241 1.00 0.95 H new ATOM 0 HA ALA A 52 5.562 -0.356 -2.560 1.00 0.90 H new ATOM 0 HB1 ALA A 52 4.802 -2.693 -2.829 1.00 0.79 H new ATOM 0 HB2 ALA A 52 4.503 -2.088 -1.182 1.00 0.79 H new ATOM 0 HB3 ALA A 52 3.160 -2.207 -2.344 1.00 0.79 H new ATOM 782 N ASP A 53 5.233 -0.446 -5.011 1.00 0.97 N ATOM 783 CA ASP A 53 5.071 -0.321 -6.456 1.00 1.02 C ATOM 784 C ASP A 53 4.166 -1.425 -7.003 1.00 0.94 C ATOM 785 O ASP A 53 4.559 -2.591 -7.047 1.00 0.94 O ATOM 786 CB ASP A 53 6.435 -0.378 -7.147 1.00 1.15 C ATOM 787 CG ASP A 53 7.246 0.884 -6.930 1.00 1.33 C ATOM 788 OD1 ASP A 53 6.637 1.965 -6.789 1.00 1.83 O ATOM 789 OD2 ASP A 53 8.492 0.792 -6.901 1.00 1.74 O ATOM 0 H ASP A 53 6.200 -0.543 -4.703 1.00 0.97 H new ATOM 0 HA ASP A 53 4.603 0.642 -6.662 1.00 1.02 H new ATOM 0 HB2 ASP A 53 6.994 -1.235 -6.771 1.00 1.15 H new ATOM 0 HB3 ASP A 53 6.291 -0.535 -8.216 1.00 1.15 H new ATOM 794 N PRO A 54 2.938 -1.075 -7.429 1.00 0.95 N ATOM 795 CA PRO A 54 1.986 -2.050 -7.973 1.00 0.95 C ATOM 796 C PRO A 54 2.554 -2.814 -9.165 1.00 1.07 C ATOM 797 O PRO A 54 2.101 -3.914 -9.483 1.00 1.11 O ATOM 798 CB PRO A 54 0.795 -1.189 -8.411 1.00 1.05 C ATOM 799 CG PRO A 54 0.910 0.061 -7.610 1.00 1.06 C ATOM 800 CD PRO A 54 2.382 0.290 -7.416 1.00 1.04 C ATOM 0 HA PRO A 54 1.728 -2.814 -7.239 1.00 0.95 H new ATOM 0 HB2 PRO A 54 0.832 -0.978 -9.480 1.00 1.05 H new ATOM 0 HB3 PRO A 54 -0.151 -1.696 -8.219 1.00 1.05 H new ATOM 0 HG2 PRO A 54 0.449 0.901 -8.129 1.00 1.06 H new ATOM 0 HG3 PRO A 54 0.401 -0.041 -6.652 1.00 1.06 H new ATOM 0 HD2 PRO A 54 2.803 0.904 -8.212 1.00 1.04 H new ATOM 0 HD3 PRO A 54 2.590 0.801 -6.476 1.00 1.04 H new ATOM 808 N SER A 55 3.549 -2.224 -9.823 1.00 1.17 N ATOM 809 CA SER A 55 4.177 -2.850 -10.980 1.00 1.32 C ATOM 810 C SER A 55 4.791 -4.196 -10.608 1.00 1.34 C ATOM 811 O SER A 55 4.759 -5.143 -11.394 1.00 1.46 O ATOM 812 CB SER A 55 5.251 -1.931 -11.563 1.00 1.44 C ATOM 813 OG SER A 55 4.674 -0.771 -12.138 1.00 1.91 O ATOM 0 H SER A 55 3.936 -1.314 -9.574 1.00 1.17 H new ATOM 0 HA SER A 55 3.406 -3.020 -11.731 1.00 1.32 H new ATOM 0 HB2 SER A 55 5.951 -1.642 -10.779 1.00 1.44 H new ATOM 0 HB3 SER A 55 5.823 -2.469 -12.319 1.00 1.44 H new ATOM 0 HG SER A 55 5.382 -0.199 -12.502 1.00 1.91 H new ATOM 819 N GLU A 56 5.350 -4.275 -9.404 1.00 1.26 N ATOM 820 CA GLU A 56 5.971 -5.507 -8.931 1.00 1.32 C ATOM 821 C GLU A 56 4.954 -6.644 -8.887 1.00 1.32 C ATOM 822 O GLU A 56 3.747 -6.413 -8.947 1.00 1.24 O ATOM 823 CB GLU A 56 6.586 -5.293 -7.547 1.00 1.25 C ATOM 824 CG GLU A 56 7.545 -4.116 -7.484 1.00 1.30 C ATOM 825 CD GLU A 56 8.342 -4.081 -6.195 1.00 1.30 C ATOM 826 OE1 GLU A 56 8.626 -5.165 -5.643 1.00 1.58 O ATOM 827 OE2 GLU A 56 8.683 -2.970 -5.737 1.00 1.85 O ATOM 0 H GLU A 56 5.386 -3.502 -8.740 1.00 1.26 H new ATOM 0 HA GLU A 56 6.762 -5.782 -9.629 1.00 1.32 H new ATOM 0 HB2 GLU A 56 5.786 -5.139 -6.823 1.00 1.25 H new ATOM 0 HB3 GLU A 56 7.115 -6.198 -7.249 1.00 1.25 H new ATOM 0 HG2 GLU A 56 8.231 -4.166 -8.330 1.00 1.30 H new ATOM 0 HG3 GLU A 56 6.982 -3.188 -7.584 1.00 1.30 H new ATOM 834 N SER A 57 5.451 -7.874 -8.792 1.00 1.47 N ATOM 835 CA SER A 57 4.584 -9.048 -8.752 1.00 1.53 C ATOM 836 C SER A 57 4.202 -9.416 -7.320 1.00 1.43 C ATOM 837 O SER A 57 3.059 -9.784 -7.050 1.00 1.39 O ATOM 838 CB SER A 57 5.274 -10.236 -9.425 1.00 1.79 C ATOM 839 OG SER A 57 5.343 -10.057 -10.829 1.00 2.42 O ATOM 0 H SER A 57 6.448 -8.084 -8.741 1.00 1.47 H new ATOM 0 HA SER A 57 3.670 -8.803 -9.293 1.00 1.53 H new ATOM 0 HB2 SER A 57 6.279 -10.354 -9.020 1.00 1.79 H new ATOM 0 HB3 SER A 57 4.730 -11.153 -9.198 1.00 1.79 H new ATOM 0 HG SER A 57 5.790 -10.829 -11.236 1.00 2.42 H new ATOM 845 N TRP A 58 5.165 -9.324 -6.406 1.00 1.42 N ATOM 846 CA TRP A 58 4.924 -9.659 -5.004 1.00 1.36 C ATOM 847 C TRP A 58 3.690 -8.936 -4.462 1.00 1.13 C ATOM 848 O TRP A 58 3.023 -9.428 -3.552 1.00 1.09 O ATOM 849 CB TRP A 58 6.153 -9.319 -4.154 1.00 1.40 C ATOM 850 CG TRP A 58 6.340 -7.850 -3.925 1.00 1.24 C ATOM 851 CD1 TRP A 58 6.223 -6.855 -4.851 1.00 1.19 C ATOM 852 CD2 TRP A 58 6.676 -7.211 -2.688 1.00 1.17 C ATOM 853 NE1 TRP A 58 6.467 -5.635 -4.266 1.00 1.09 N ATOM 854 CE2 TRP A 58 6.747 -5.828 -2.939 1.00 1.09 C ATOM 855 CE3 TRP A 58 6.923 -7.675 -1.393 1.00 1.22 C ATOM 856 CZ2 TRP A 58 7.055 -4.906 -1.942 1.00 1.08 C ATOM 857 CZ3 TRP A 58 7.228 -6.759 -0.405 1.00 1.21 C ATOM 858 CH2 TRP A 58 7.292 -5.388 -0.683 1.00 1.15 C ATOM 0 H TRP A 58 6.117 -9.021 -6.610 1.00 1.42 H new ATOM 0 HA TRP A 58 4.738 -10.731 -4.946 1.00 1.36 H new ATOM 0 HB2 TRP A 58 6.067 -9.820 -3.190 1.00 1.40 H new ATOM 0 HB3 TRP A 58 7.043 -9.718 -4.642 1.00 1.40 H new ATOM 0 HD1 TRP A 58 5.975 -7.004 -5.892 1.00 1.19 H new ATOM 0 HE1 TRP A 58 6.443 -4.733 -4.742 1.00 1.09 H new ATOM 0 HE3 TRP A 58 6.876 -8.730 -1.169 1.00 1.22 H new ATOM 0 HZ2 TRP A 58 7.105 -3.848 -2.155 1.00 1.08 H new ATOM 0 HZ3 TRP A 58 7.420 -7.106 0.599 1.00 1.21 H new ATOM 0 HH2 TRP A 58 7.533 -4.697 0.112 1.00 1.15 H new ATOM 869 N VAL A 59 3.393 -7.770 -5.026 1.00 1.01 N ATOM 870 CA VAL A 59 2.239 -6.989 -4.596 1.00 0.84 C ATOM 871 C VAL A 59 0.938 -7.734 -4.875 1.00 0.92 C ATOM 872 O VAL A 59 0.135 -7.961 -3.970 1.00 0.89 O ATOM 873 CB VAL A 59 2.193 -5.617 -5.296 1.00 0.83 C ATOM 874 CG1 VAL A 59 1.056 -4.770 -4.745 1.00 0.77 C ATOM 875 CG2 VAL A 59 3.524 -4.896 -5.145 1.00 0.88 C ATOM 0 H VAL A 59 3.934 -7.346 -5.780 1.00 1.01 H new ATOM 0 HA VAL A 59 2.345 -6.835 -3.522 1.00 0.84 H new ATOM 0 HB VAL A 59 2.011 -5.780 -6.358 1.00 0.83 H new ATOM 0 HG11 VAL A 59 1.042 -3.806 -5.253 1.00 0.77 H new ATOM 0 HG12 VAL A 59 0.108 -5.282 -4.911 1.00 0.77 H new ATOM 0 HG13 VAL A 59 1.203 -4.615 -3.676 1.00 0.77 H new ATOM 0 HG21 VAL A 59 3.473 -3.929 -5.646 1.00 0.88 H new ATOM 0 HG22 VAL A 59 3.739 -4.746 -4.087 1.00 0.88 H new ATOM 0 HG23 VAL A 59 4.316 -5.496 -5.594 1.00 0.88 H new ATOM 885 N GLN A 60 0.737 -8.113 -6.133 1.00 1.06 N ATOM 886 CA GLN A 60 -0.466 -8.834 -6.531 1.00 1.21 C ATOM 887 C GLN A 60 -0.582 -10.155 -5.778 1.00 1.31 C ATOM 888 O GLN A 60 -1.684 -10.634 -5.511 1.00 1.40 O ATOM 889 CB GLN A 60 -0.457 -9.091 -8.039 1.00 1.38 C ATOM 890 CG GLN A 60 -1.834 -9.377 -8.615 1.00 1.58 C ATOM 891 CD GLN A 60 -1.771 -10.151 -9.917 1.00 1.89 C ATOM 892 OE1 GLN A 60 -0.892 -9.922 -10.748 1.00 2.29 O ATOM 893 NE2 GLN A 60 -2.708 -11.075 -10.102 1.00 2.34 N ATOM 0 H GLN A 60 1.392 -7.933 -6.894 1.00 1.06 H new ATOM 0 HA GLN A 60 -1.329 -8.217 -6.281 1.00 1.21 H new ATOM 0 HB2 GLN A 60 -0.034 -8.223 -8.545 1.00 1.38 H new ATOM 0 HB3 GLN A 60 0.199 -9.935 -8.252 1.00 1.38 H new ATOM 0 HG2 GLN A 60 -2.418 -9.942 -7.888 1.00 1.58 H new ATOM 0 HG3 GLN A 60 -2.357 -8.435 -8.781 1.00 1.58 H new ATOM 0 HE21 GLN A 60 -3.418 -11.232 -9.387 1.00 2.34 H new ATOM 0 HE22 GLN A 60 -2.717 -11.627 -10.959 1.00 2.34 H new ATOM 902 N GLU A 61 0.562 -10.740 -5.439 1.00 1.35 N ATOM 903 CA GLU A 61 0.589 -12.006 -4.717 1.00 1.50 C ATOM 904 C GLU A 61 -0.114 -11.879 -3.369 1.00 1.40 C ATOM 905 O GLU A 61 -1.020 -12.651 -3.055 1.00 1.57 O ATOM 906 CB GLU A 61 2.033 -12.469 -4.510 1.00 1.60 C ATOM 907 CG GLU A 61 2.567 -13.322 -5.648 1.00 1.83 C ATOM 908 CD GLU A 61 4.065 -13.542 -5.558 1.00 1.96 C ATOM 909 OE1 GLU A 61 4.526 -14.068 -4.524 1.00 2.28 O ATOM 910 OE2 GLU A 61 4.776 -13.187 -6.522 1.00 2.24 O ATOM 0 H GLU A 61 1.483 -10.357 -5.653 1.00 1.35 H new ATOM 0 HA GLU A 61 0.059 -12.747 -5.315 1.00 1.50 H new ATOM 0 HB2 GLU A 61 2.673 -11.594 -4.391 1.00 1.60 H new ATOM 0 HB3 GLU A 61 2.094 -13.037 -3.582 1.00 1.60 H new ATOM 0 HG2 GLU A 61 2.061 -14.287 -5.642 1.00 1.83 H new ATOM 0 HG3 GLU A 61 2.330 -12.843 -6.598 1.00 1.83 H new ATOM 917 N TYR A 62 0.310 -10.901 -2.576 1.00 1.15 N ATOM 918 CA TYR A 62 -0.280 -10.673 -1.262 1.00 1.05 C ATOM 919 C TYR A 62 -1.746 -10.270 -1.385 1.00 1.03 C ATOM 920 O TYR A 62 -2.582 -10.678 -0.579 1.00 1.10 O ATOM 921 CB TYR A 62 0.497 -9.589 -0.512 1.00 0.88 C ATOM 922 CG TYR A 62 1.916 -9.986 -0.170 1.00 0.96 C ATOM 923 CD1 TYR A 62 2.209 -11.265 0.287 1.00 1.64 C ATOM 924 CD2 TYR A 62 2.962 -9.082 -0.303 1.00 1.50 C ATOM 925 CE1 TYR A 62 3.504 -11.631 0.602 1.00 1.74 C ATOM 926 CE2 TYR A 62 4.260 -9.440 0.008 1.00 1.65 C ATOM 927 CZ TYR A 62 4.525 -10.716 0.460 1.00 1.30 C ATOM 928 OH TYR A 62 5.816 -11.076 0.772 1.00 1.53 O ATOM 0 H TYR A 62 1.060 -10.254 -2.820 1.00 1.15 H new ATOM 0 HA TYR A 62 -0.224 -11.606 -0.700 1.00 1.05 H new ATOM 0 HB2 TYR A 62 0.518 -8.684 -1.119 1.00 0.88 H new ATOM 0 HB3 TYR A 62 -0.034 -9.344 0.408 1.00 0.88 H new ATOM 0 HD1 TYR A 62 1.412 -11.985 0.398 1.00 1.64 H new ATOM 0 HD2 TYR A 62 2.757 -8.082 -0.656 1.00 1.50 H new ATOM 0 HE1 TYR A 62 3.715 -12.629 0.958 1.00 1.74 H new ATOM 0 HE2 TYR A 62 5.062 -8.725 -0.102 1.00 1.65 H new ATOM 0 HH TYR A 62 6.415 -10.316 0.615 1.00 1.53 H new ATOM 938 N VAL A 63 -2.051 -9.468 -2.400 1.00 1.01 N ATOM 939 CA VAL A 63 -3.416 -9.011 -2.628 1.00 1.08 C ATOM 940 C VAL A 63 -4.356 -10.188 -2.862 1.00 1.30 C ATOM 941 O VAL A 63 -5.538 -10.129 -2.522 1.00 1.38 O ATOM 942 CB VAL A 63 -3.496 -8.056 -3.835 1.00 1.11 C ATOM 943 CG1 VAL A 63 -4.895 -7.472 -3.965 1.00 1.26 C ATOM 944 CG2 VAL A 63 -2.458 -6.949 -3.713 1.00 0.95 C ATOM 0 H VAL A 63 -1.371 -9.122 -3.077 1.00 1.01 H new ATOM 0 HA VAL A 63 -3.724 -8.475 -1.730 1.00 1.08 H new ATOM 0 HB VAL A 63 -3.280 -8.627 -4.738 1.00 1.11 H new ATOM 0 HG11 VAL A 63 -4.931 -6.801 -4.823 1.00 1.26 H new ATOM 0 HG12 VAL A 63 -5.614 -8.279 -4.105 1.00 1.26 H new ATOM 0 HG13 VAL A 63 -5.143 -6.918 -3.060 1.00 1.26 H new ATOM 0 HG21 VAL A 63 -2.531 -6.285 -4.575 1.00 0.95 H new ATOM 0 HG22 VAL A 63 -2.638 -6.380 -2.801 1.00 0.95 H new ATOM 0 HG23 VAL A 63 -1.461 -7.388 -3.676 1.00 0.95 H new ATOM 954 N TYR A 64 -3.823 -11.258 -3.445 1.00 1.43 N ATOM 955 CA TYR A 64 -4.615 -12.450 -3.724 1.00 1.66 C ATOM 956 C TYR A 64 -4.644 -13.379 -2.514 1.00 1.72 C ATOM 957 O TYR A 64 -5.661 -14.012 -2.230 1.00 1.90 O ATOM 958 CB TYR A 64 -4.049 -13.191 -4.937 1.00 1.79 C ATOM 959 CG TYR A 64 -5.102 -13.895 -5.763 1.00 2.01 C ATOM 960 CD1 TYR A 64 -5.906 -14.881 -5.205 1.00 2.37 C ATOM 961 CD2 TYR A 64 -5.292 -13.572 -7.101 1.00 2.47 C ATOM 962 CE1 TYR A 64 -6.869 -15.526 -5.957 1.00 2.58 C ATOM 963 CE2 TYR A 64 -6.254 -14.213 -7.859 1.00 2.68 C ATOM 964 CZ TYR A 64 -7.039 -15.189 -7.283 1.00 2.48 C ATOM 965 OH TYR A 64 -7.997 -15.829 -8.035 1.00 2.73 O ATOM 0 H TYR A 64 -2.847 -11.323 -3.733 1.00 1.43 H new ATOM 0 HA TYR A 64 -5.635 -12.135 -3.943 1.00 1.66 H new ATOM 0 HB2 TYR A 64 -3.517 -12.481 -5.570 1.00 1.79 H new ATOM 0 HB3 TYR A 64 -3.317 -13.923 -4.596 1.00 1.79 H new ATOM 0 HD1 TYR A 64 -5.776 -15.148 -4.167 1.00 2.37 H new ATOM 0 HD2 TYR A 64 -4.679 -12.808 -7.556 1.00 2.47 H new ATOM 0 HE1 TYR A 64 -7.486 -16.291 -5.508 1.00 2.58 H new ATOM 0 HE2 TYR A 64 -6.390 -13.950 -8.898 1.00 2.68 H new ATOM 0 HH TYR A 64 -7.988 -15.473 -8.948 1.00 2.73 H new ATOM 975 N ASP A 65 -3.522 -13.455 -1.806 1.00 1.61 N ATOM 976 CA ASP A 65 -3.419 -14.306 -0.626 1.00 1.69 C ATOM 977 C ASP A 65 -4.351 -13.820 0.479 1.00 1.65 C ATOM 978 O ASP A 65 -4.886 -14.617 1.249 1.00 1.80 O ATOM 979 CB ASP A 65 -1.977 -14.335 -0.117 1.00 1.61 C ATOM 980 CG ASP A 65 -1.052 -15.100 -1.043 1.00 1.76 C ATOM 981 OD1 ASP A 65 -1.410 -15.277 -2.226 1.00 2.11 O ATOM 982 OD2 ASP A 65 0.030 -15.524 -0.584 1.00 2.09 O ATOM 0 H ASP A 65 -2.671 -12.938 -2.029 1.00 1.61 H new ATOM 0 HA ASP A 65 -3.717 -15.315 -0.910 1.00 1.69 H new ATOM 0 HB2 ASP A 65 -1.613 -13.314 -0.007 1.00 1.61 H new ATOM 0 HB3 ASP A 65 -1.953 -14.790 0.873 1.00 1.61 H new ATOM 987 N LEU A 66 -4.542 -12.506 0.550 1.00 1.47 N ATOM 988 CA LEU A 66 -5.410 -11.914 1.561 1.00 1.47 C ATOM 989 C LEU A 66 -6.837 -12.435 1.425 1.00 1.71 C ATOM 990 O LEU A 66 -7.498 -12.728 2.421 1.00 1.82 O ATOM 991 CB LEU A 66 -5.398 -10.388 1.443 1.00 1.32 C ATOM 992 CG LEU A 66 -4.120 -9.711 1.940 1.00 1.15 C ATOM 993 CD1 LEU A 66 -4.059 -8.269 1.460 1.00 1.12 C ATOM 994 CD2 LEU A 66 -4.042 -9.772 3.458 1.00 1.21 C ATOM 0 H LEU A 66 -4.107 -11.832 -0.080 1.00 1.47 H new ATOM 0 HA LEU A 66 -5.030 -12.199 2.542 1.00 1.47 H new ATOM 0 HB2 LEU A 66 -5.551 -10.118 0.398 1.00 1.32 H new ATOM 0 HB3 LEU A 66 -6.244 -9.989 2.003 1.00 1.32 H new ATOM 0 HG LEU A 66 -3.264 -10.246 1.529 1.00 1.15 H new ATOM 0 HD11 LEU A 66 -3.143 -7.803 1.823 1.00 1.12 H new ATOM 0 HD12 LEU A 66 -4.070 -8.248 0.370 1.00 1.12 H new ATOM 0 HD13 LEU A 66 -4.921 -7.722 1.842 1.00 1.12 H new ATOM 0 HD21 LEU A 66 -3.127 -9.286 3.795 1.00 1.21 H new ATOM 0 HD22 LEU A 66 -4.904 -9.261 3.887 1.00 1.21 H new ATOM 0 HD23 LEU A 66 -4.040 -10.813 3.781 1.00 1.21 H new ATOM 1006 N GLU A 67 -7.305 -12.547 0.186 1.00 1.86 N ATOM 1007 CA GLU A 67 -8.653 -13.033 -0.080 1.00 2.13 C ATOM 1008 C GLU A 67 -8.756 -14.531 0.192 1.00 2.31 C ATOM 1009 O GLU A 67 -9.808 -15.028 0.593 1.00 2.51 O ATOM 1010 CB GLU A 67 -9.048 -12.739 -1.528 1.00 2.25 C ATOM 1011 CG GLU A 67 -9.242 -11.259 -1.817 1.00 2.21 C ATOM 1012 CD GLU A 67 -8.742 -10.863 -3.192 1.00 2.22 C ATOM 1013 OE1 GLU A 67 -9.078 -11.563 -4.171 1.00 2.62 O ATOM 1014 OE2 GLU A 67 -8.016 -9.852 -3.291 1.00 2.33 O ATOM 0 H GLU A 67 -6.770 -12.308 -0.649 1.00 1.86 H new ATOM 0 HA GLU A 67 -9.338 -12.512 0.589 1.00 2.13 H new ATOM 0 HB2 GLU A 67 -8.279 -13.133 -2.193 1.00 2.25 H new ATOM 0 HB3 GLU A 67 -9.972 -13.270 -1.759 1.00 2.25 H new ATOM 0 HG2 GLU A 67 -10.300 -11.012 -1.734 1.00 2.21 H new ATOM 0 HG3 GLU A 67 -8.718 -10.673 -1.061 1.00 2.21 H new ATOM 1021 N LEU A 68 -7.656 -15.243 -0.027 1.00 2.28 N ATOM 1022 CA LEU A 68 -7.621 -16.684 0.195 1.00 2.50 C ATOM 1023 C LEU A 68 -7.463 -17.002 1.678 1.00 2.55 C ATOM 1024 O LEU A 68 -6.771 -16.291 2.406 1.00 2.60 O ATOM 1025 CB LEU A 68 -6.476 -17.316 -0.599 1.00 2.47 C ATOM 1026 CG LEU A 68 -6.522 -17.071 -2.108 1.00 2.48 C ATOM 1027 CD1 LEU A 68 -5.192 -17.435 -2.749 1.00 2.47 C ATOM 1028 CD2 LEU A 68 -7.656 -17.863 -2.742 1.00 2.69 C ATOM 0 H LEU A 68 -6.777 -14.846 -0.358 1.00 2.28 H new ATOM 0 HA LEU A 68 -8.567 -17.103 -0.149 1.00 2.50 H new ATOM 0 HB2 LEU A 68 -5.531 -16.933 -0.213 1.00 2.47 H new ATOM 0 HB3 LEU A 68 -6.481 -18.391 -0.421 1.00 2.47 H new ATOM 0 HG LEU A 68 -6.706 -16.010 -2.279 1.00 2.48 H new ATOM 0 HD11 LEU A 68 -5.244 -17.254 -3.823 1.00 2.47 H new ATOM 0 HD12 LEU A 68 -4.400 -16.824 -2.316 1.00 2.47 H new ATOM 0 HD13 LEU A 68 -4.977 -18.488 -2.569 1.00 2.47 H new ATOM 0 HD21 LEU A 68 -7.674 -17.677 -3.816 1.00 2.69 H new ATOM 0 HD22 LEU A 68 -7.503 -18.927 -2.561 1.00 2.69 H new ATOM 0 HD23 LEU A 68 -8.605 -17.554 -2.304 1.00 2.69 H new ATOM 1040 N ASN A 69 -8.110 -18.076 2.120 1.00 2.99 N ATOM 1041 CA ASN A 69 -8.041 -18.489 3.516 1.00 3.15 C ATOM 1042 C ASN A 69 -8.350 -19.976 3.660 1.00 3.85 C ATOM 1043 O ASN A 69 -9.534 -20.349 3.521 1.00 4.18 O ATOM 1044 CB ASN A 69 -9.017 -17.669 4.361 1.00 3.54 C ATOM 1045 CG ASN A 69 -8.841 -17.912 5.847 1.00 3.71 C ATOM 1046 OD1 ASN A 69 -9.788 -18.275 6.545 1.00 3.64 O ATOM 1047 ND2 ASN A 69 -7.624 -17.711 6.340 1.00 4.47 N ATOM 1048 OXT ASN A 69 -7.406 -20.754 3.910 1.00 4.46 O ATOM 0 H ASN A 69 -8.688 -18.676 1.531 1.00 2.99 H new ATOM 0 HA ASN A 69 -7.026 -18.312 3.871 1.00 3.15 H new ATOM 0 HB2 ASN A 69 -8.875 -16.609 4.150 1.00 3.54 H new ATOM 0 HB3 ASN A 69 -10.039 -17.917 4.074 1.00 3.54 H new ATOM 0 HD21 ASN A 69 -7.446 -17.858 7.334 1.00 4.47 H new ATOM 0 HD22 ASN A 69 -6.868 -17.410 5.725 1.00 4.47 H new TER 1055 ASN A 69 CONECT 131 510 CONECT 141 767 CONECT 510 131 CONECT 767 141 END