USER MOD reduce.3.24.130724 H: found=0, std=0, add=568, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 566 hydrogens (0 hets) HEADER LIPID BINDING PROTEIN 18-JAN-01 1HY8 TITLE SOLUTION STRUCTURE OF B. SUBTILIS ACYL CARRIER PROTEIN COMPND MOL_ID: 1; COMPND 2 MOLECULE: ACYL CARRIER PROTEIN; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: ACP; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; SOURCE 3 ORGANISM_TAXID: 1423; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 5 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 6 EXPRESSION_SYSTEM_STRAIN: BL21DE3; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PGEX-6P-1 KEYWDS APO-ACP, HOLO-ACP, ACPS, FATTY ACID BIOSYNTHESIS, 4' KEYWDS 2 PHOSPHOPANTETHEINE PROSTHETIC GROUP, LIPID BINDING PROTEIN EXPDTA SOLUTION NMR AUTHOR G.-Y.XU,A.TAM,L.LIN,J.HIXON,C.C.FRITZ,R.POWER REVDAT 3 24-FEB-09 1HY8 1 VERSN REVDAT 2 01-APR-03 1HY8 1 JRNL REVDAT 1 23-JAN-02 1HY8 0 JRNL AUTH G.Y.XU,A.TAM,L.LIN,J.HIXON,C.C.FRITZ,R.POWERS JRNL TITL SOLUTION STRUCTURE OF B. SUBTILIS ACYL CARRIER JRNL TITL 2 PROTEIN. JRNL REF STRUCTURE V. 9 277 2001 JRNL REFN ISSN 0969-2126 JRNL PMID 11525165 JRNL DOI 10.1016/S0969-2126(01)00586-X REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 98.0 REMARK 3 AUTHORS : BADGER, J., KUMAR, R.A., YIP, P. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL REMARK 3 OF 1050 DISTANCE CONSTRAINTS FROM NOE AND H-BOND, 96 DIHEDRAL REMARK 3 ANGLE CONSTRAINTS FROM TALOS PROGRAM AND 76 PAIRS OF CA/CB REMARK 3 CHEMICAL SHIFT CONSTRAINTS REMARK 4 REMARK 4 1HY8 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-JAN-01. REMARK 100 THE RCSB ID CODE IS RCSB012681. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 6.4 REMARK 210 IONIC STRENGTH : 3.4 REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 1MM SAMPLE IS THE MIXTURE OF REMARK 210 U-15N/13C LABELED HOLO- (60%) REMARK 210 AND APO-ACP (40%) REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 3D_15N-SEPARATED_NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : UNITYPLUS REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR 98.0, NMRPIPE 1.8, REMARK 210 2000, PIPP 4.2.2, 1998 REMARK 210 METHOD USED : DISTANCE GEOMETRY, SIMULATED REMARK 210 ANNEALING, MOLECULAR DYNAMICS 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 DETERMININED USING 3D TRIPLE- REMARK 210 RESONANCE EXPERIMENTS WITH THE ENHANCED-SENSITIVITY PULSE REMARK 210 FIELD GRADIENT APPROACH, SIMULTANEOUS 15N/13C-EDITED NOESY AND REMARK 210 2D CONSTANT TIME 13C-1H HSQC TECHNIQUES. REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 ARG A 14 -87.92 -101.11 REMARK 500 VAL A 17 -85.96 59.77 REMARK 500 GLU A 19 75.84 64.28 REMARK 500 ALA A 20 -42.39 170.07 REMARK 500 LYS A 29 -45.11 -172.44 REMARK 500 VAL A 39 -75.51 -59.62 REMARK 500 ASP A 51 83.28 57.85 REMARK 500 ASP A 58 -77.63 -71.32 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 6 0.27 SIDE_CHAIN REMARK 500 ARG A 14 0.27 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL DBREF 1HY8 A 1 76 UNP P80643 ACP_BACSU 2 77 SEQRES 1 A 76 ALA ASP THR LEU GLU ARG VAL THR LYS ILE ILE VAL ASP SEQRES 2 A 76 ARG LEU GLY VAL ASP GLU ALA ASP VAL LYS LEU GLU ALA SEQRES 3 A 76 SER PHE LYS GLU ASP LEU GLY ALA ASP SER LEU ASP VAL SEQRES 4 A 76 VAL GLU LEU VAL MET GLU LEU GLU ASP GLU PHE ASP MET SEQRES 5 A 76 GLU ILE SER ASP GLU ASP ALA GLU LYS ILE ALA THR VAL SEQRES 6 A 76 GLY ASP ALA VAL ASN TYR ILE GLN ASN GLN GLN HELIX 1 1 ALA A 1 ARG A 14 1 14 HELIX 2 2 ASP A 35 PHE A 50 1 16 HELIX 3 3 SER A 55 ILE A 62 1 8 HELIX 4 4 THR A 64 GLN A 76 1 13 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 3 THR OG1 : rot 171:sc= 0.225 USER MOD Set 1.2: A 73 GLN : amide:sc= -6.05! C(o=-5.8!,f=-14!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 51:sc= 1.03 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 MET CE :methyl 128:sc= -0.373 (180deg=-1.68!) USER MOD Single : A 52 MET CE :methyl 140:sc= -6.78! (180deg=-13.1!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 THR OG1 : rot 180:sc= -0.0364 USER MOD Single : A 70 ASN : amide:sc= -0.281 X(o=-0.28,f=-0.13) USER MOD Single : A 71 TYR OH : rot 180:sc= 0 USER MOD Single : A 74 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 GLN : amide:sc= -0.428 X(o=-0.43,f=-0.13) USER MOD Single : A 76 GLN : amide:sc= -0.342 K(o=-0.34,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.648 8.520 2.454 1.00 0.84 N ATOM 2 CA ALA A 1 10.567 9.797 1.687 1.00 0.86 C ATOM 3 C ALA A 1 9.992 9.530 0.293 1.00 0.83 C ATOM 4 O ALA A 1 8.843 9.816 0.019 1.00 0.87 O ATOM 5 CB ALA A 1 11.967 10.400 1.556 1.00 0.91 C ATOM 0 H1 ALA A 1 11.039 8.707 3.399 1.00 0.84 H new ATOM 0 H2 ALA A 1 9.697 8.110 2.548 1.00 0.84 H new ATOM 0 H3 ALA A 1 11.265 7.851 1.950 1.00 0.84 H new ATOM 0 HA ALA A 1 9.916 10.494 2.215 1.00 0.86 H new ATOM 0 HB1 ALA A 1 11.910 11.333 0.996 1.00 0.91 H new ATOM 0 HB2 ALA A 1 12.373 10.597 2.548 1.00 0.91 H new ATOM 0 HB3 ALA A 1 12.617 9.700 1.030 1.00 0.91 H new ATOM 11 N ASP A 2 10.779 8.974 -0.583 1.00 0.80 N ATOM 12 CA ASP A 2 10.273 8.677 -1.952 1.00 0.81 C ATOM 13 C ASP A 2 9.341 7.469 -1.879 1.00 0.76 C ATOM 14 O ASP A 2 8.421 7.327 -2.659 1.00 0.79 O ATOM 15 CB ASP A 2 11.451 8.362 -2.878 1.00 0.86 C ATOM 16 CG ASP A 2 11.709 9.554 -3.802 1.00 1.59 C ATOM 17 OD1 ASP A 2 11.658 10.674 -3.321 1.00 2.20 O ATOM 18 OD2 ASP A 2 11.953 9.327 -4.976 1.00 2.30 O ATOM 0 H ASP A 2 11.750 8.712 -0.412 1.00 0.80 H new ATOM 0 HA ASP A 2 9.733 9.539 -2.344 1.00 0.81 H new ATOM 0 HB2 ASP A 2 12.342 8.146 -2.289 1.00 0.86 H new ATOM 0 HB3 ASP A 2 11.235 7.471 -3.468 1.00 0.86 H new ATOM 23 N THR A 3 9.573 6.601 -0.933 1.00 0.73 N ATOM 24 CA THR A 3 8.709 5.399 -0.783 1.00 0.69 C ATOM 25 C THR A 3 7.282 5.837 -0.452 1.00 0.66 C ATOM 26 O THR A 3 6.372 5.666 -1.237 1.00 0.63 O ATOM 27 CB THR A 3 9.253 4.534 0.355 1.00 0.71 C ATOM 28 OG1 THR A 3 10.665 4.674 0.418 1.00 0.86 O ATOM 29 CG2 THR A 3 8.895 3.070 0.110 1.00 0.75 C ATOM 0 H THR A 3 10.330 6.675 -0.253 1.00 0.73 H new ATOM 0 HA THR A 3 8.706 4.828 -1.711 1.00 0.69 H new ATOM 0 HB THR A 3 8.810 4.857 1.297 1.00 0.71 H new ATOM 0 HG1 THR A 3 11.000 4.246 1.233 1.00 0.86 H new ATOM 0 HG21 THR A 3 9.285 2.459 0.924 1.00 0.75 H new ATOM 0 HG22 THR A 3 7.811 2.963 0.063 1.00 0.75 H new ATOM 0 HG23 THR A 3 9.333 2.741 -0.833 1.00 0.75 H new ATOM 37 N LEU A 4 7.086 6.404 0.709 1.00 0.68 N ATOM 38 CA LEU A 4 5.721 6.862 1.118 1.00 0.68 C ATOM 39 C LEU A 4 5.055 7.628 -0.025 1.00 0.66 C ATOM 40 O LEU A 4 4.006 7.254 -0.507 1.00 0.66 O ATOM 41 CB LEU A 4 5.838 7.776 2.340 1.00 0.73 C ATOM 42 CG LEU A 4 4.566 7.670 3.182 1.00 0.77 C ATOM 43 CD1 LEU A 4 4.435 6.250 3.730 1.00 1.60 C ATOM 44 CD2 LEU A 4 4.643 8.660 4.346 1.00 1.36 C ATOM 0 H LEU A 4 7.818 6.572 1.399 1.00 0.68 H new ATOM 0 HA LEU A 4 5.113 5.991 1.363 1.00 0.68 H new ATOM 0 HB2 LEU A 4 6.706 7.494 2.936 1.00 0.73 H new ATOM 0 HB3 LEU A 4 5.991 8.807 2.022 1.00 0.73 H new ATOM 0 HG LEU A 4 3.699 7.902 2.563 1.00 0.77 H new ATOM 0 HD11 LEU A 4 3.528 6.174 4.330 1.00 1.60 H new ATOM 0 HD12 LEU A 4 4.382 5.544 2.901 1.00 1.60 H new ATOM 0 HD13 LEU A 4 5.301 6.018 4.350 1.00 1.60 H new ATOM 0 HD21 LEU A 4 3.737 8.586 4.947 1.00 1.36 H new ATOM 0 HD22 LEU A 4 5.509 8.427 4.965 1.00 1.36 H new ATOM 0 HD23 LEU A 4 4.738 9.673 3.956 1.00 1.36 H new ATOM 56 N GLU A 5 5.659 8.695 -0.463 1.00 0.68 N ATOM 57 CA GLU A 5 5.066 9.483 -1.577 1.00 0.69 C ATOM 58 C GLU A 5 4.786 8.555 -2.760 1.00 0.64 C ATOM 59 O GLU A 5 3.740 8.613 -3.375 1.00 0.64 O ATOM 60 CB GLU A 5 6.043 10.581 -2.002 1.00 0.75 C ATOM 61 CG GLU A 5 5.579 11.925 -1.438 1.00 0.99 C ATOM 62 CD GLU A 5 5.850 13.029 -2.462 1.00 1.53 C ATOM 63 OE1 GLU A 5 5.229 13.000 -3.512 1.00 1.99 O ATOM 64 OE2 GLU A 5 6.673 13.884 -2.179 1.00 2.26 O ATOM 0 H GLU A 5 6.540 9.056 -0.097 1.00 0.68 H new ATOM 0 HA GLU A 5 4.133 9.940 -1.247 1.00 0.69 H new ATOM 0 HB2 GLU A 5 7.045 10.350 -1.641 1.00 0.75 H new ATOM 0 HB3 GLU A 5 6.099 10.631 -3.089 1.00 0.75 H new ATOM 0 HG2 GLU A 5 4.515 11.885 -1.203 1.00 0.99 H new ATOM 0 HG3 GLU A 5 6.103 12.141 -0.507 1.00 0.99 H new ATOM 71 N ARG A 6 5.709 7.688 -3.071 1.00 0.62 N ATOM 72 CA ARG A 6 5.489 6.744 -4.201 1.00 0.60 C ATOM 73 C ARG A 6 4.238 5.922 -3.903 1.00 0.55 C ATOM 74 O ARG A 6 3.258 5.972 -4.619 1.00 0.57 O ATOM 75 CB ARG A 6 6.707 5.815 -4.337 1.00 0.61 C ATOM 76 CG ARG A 6 6.411 4.687 -5.334 1.00 0.59 C ATOM 77 CD ARG A 6 5.997 5.283 -6.680 1.00 0.64 C ATOM 78 NE ARG A 6 6.941 4.821 -7.736 1.00 0.73 N ATOM 79 CZ ARG A 6 6.995 5.442 -8.883 1.00 1.07 C ATOM 80 NH1 ARG A 6 5.922 5.553 -9.617 1.00 1.79 N ATOM 81 NH2 ARG A 6 8.123 5.952 -9.296 1.00 1.70 N ATOM 0 H ARG A 6 6.605 7.593 -2.592 1.00 0.62 H new ATOM 0 HA ARG A 6 5.360 7.292 -5.134 1.00 0.60 H new ATOM 0 HB2 ARG A 6 7.573 6.387 -4.671 1.00 0.61 H new ATOM 0 HB3 ARG A 6 6.960 5.392 -3.365 1.00 0.61 H new ATOM 0 HG2 ARG A 6 7.293 4.059 -5.460 1.00 0.59 H new ATOM 0 HG3 ARG A 6 5.617 4.048 -4.949 1.00 0.59 H new ATOM 0 HD2 ARG A 6 4.980 4.979 -6.928 1.00 0.64 H new ATOM 0 HD3 ARG A 6 6.000 6.372 -6.625 1.00 0.64 H new ATOM 0 HE ARG A 6 7.546 4.018 -7.563 1.00 0.73 H new ATOM 0 HH11 ARG A 6 5.040 5.154 -9.295 1.00 1.79 H new ATOM 0 HH12 ARG A 6 5.965 6.038 -10.513 1.00 1.79 H new ATOM 0 HH21 ARG A 6 8.962 5.865 -8.723 1.00 1.70 H new ATOM 0 HH22 ARG A 6 8.166 6.437 -10.192 1.00 1.70 H new ATOM 95 N VAL A 7 4.271 5.170 -2.843 1.00 0.53 N ATOM 96 CA VAL A 7 3.097 4.343 -2.476 1.00 0.50 C ATOM 97 C VAL A 7 1.864 5.236 -2.365 1.00 0.50 C ATOM 98 O VAL A 7 0.777 4.868 -2.765 1.00 0.61 O ATOM 99 CB VAL A 7 3.357 3.664 -1.133 1.00 0.52 C ATOM 100 CG1 VAL A 7 2.279 2.619 -0.878 1.00 0.56 C ATOM 101 CG2 VAL A 7 4.716 2.974 -1.166 1.00 0.53 C ATOM 0 H VAL A 7 5.068 5.093 -2.211 1.00 0.53 H new ATOM 0 HA VAL A 7 2.929 3.585 -3.241 1.00 0.50 H new ATOM 0 HB VAL A 7 3.343 4.413 -0.341 1.00 0.52 H new ATOM 0 HG11 VAL A 7 2.463 2.133 0.080 1.00 0.56 H new ATOM 0 HG12 VAL A 7 1.302 3.102 -0.859 1.00 0.56 H new ATOM 0 HG13 VAL A 7 2.300 1.873 -1.673 1.00 0.56 H new ATOM 0 HG21 VAL A 7 4.901 2.489 -0.207 1.00 0.53 H new ATOM 0 HG22 VAL A 7 4.725 2.226 -1.959 1.00 0.53 H new ATOM 0 HG23 VAL A 7 5.495 3.713 -1.356 1.00 0.53 H new ATOM 111 N THR A 8 2.028 6.411 -1.826 1.00 0.47 N ATOM 112 CA THR A 8 0.871 7.335 -1.689 1.00 0.49 C ATOM 113 C THR A 8 0.287 7.613 -3.071 1.00 0.47 C ATOM 114 O THR A 8 -0.913 7.667 -3.250 1.00 0.50 O ATOM 115 CB THR A 8 1.335 8.649 -1.054 1.00 0.58 C ATOM 116 OG1 THR A 8 1.898 8.384 0.223 1.00 0.63 O ATOM 117 CG2 THR A 8 0.143 9.594 -0.902 1.00 0.65 C ATOM 0 H THR A 8 2.915 6.771 -1.474 1.00 0.47 H new ATOM 0 HA THR A 8 0.111 6.879 -1.054 1.00 0.49 H new ATOM 0 HB THR A 8 2.086 9.115 -1.692 1.00 0.58 H new ATOM 0 HG1 THR A 8 2.566 7.671 0.145 1.00 0.63 H new ATOM 0 HG21 THR A 8 0.475 10.529 -0.450 1.00 0.65 H new ATOM 0 HG22 THR A 8 -0.287 9.798 -1.883 1.00 0.65 H new ATOM 0 HG23 THR A 8 -0.610 9.130 -0.265 1.00 0.65 H new ATOM 125 N LYS A 9 1.127 7.777 -4.054 1.00 0.49 N ATOM 126 CA LYS A 9 0.615 8.035 -5.425 1.00 0.51 C ATOM 127 C LYS A 9 -0.093 6.777 -5.919 1.00 0.46 C ATOM 128 O LYS A 9 -1.121 6.837 -6.563 1.00 0.50 O ATOM 129 CB LYS A 9 1.782 8.373 -6.356 1.00 0.57 C ATOM 130 CG LYS A 9 1.486 9.683 -7.088 1.00 0.83 C ATOM 131 CD LYS A 9 2.733 10.570 -7.074 1.00 1.21 C ATOM 132 CE LYS A 9 3.808 9.953 -7.971 1.00 1.47 C ATOM 133 NZ LYS A 9 4.135 10.898 -9.075 1.00 2.31 N ATOM 0 H LYS A 9 2.143 7.743 -3.966 1.00 0.49 H new ATOM 0 HA LYS A 9 -0.080 8.875 -5.415 1.00 0.51 H new ATOM 0 HB2 LYS A 9 2.704 8.465 -5.782 1.00 0.57 H new ATOM 0 HB3 LYS A 9 1.933 7.568 -7.075 1.00 0.57 H new ATOM 0 HG2 LYS A 9 1.185 9.478 -8.115 1.00 0.83 H new ATOM 0 HG3 LYS A 9 0.654 10.199 -6.609 1.00 0.83 H new ATOM 0 HD2 LYS A 9 2.484 11.572 -7.424 1.00 1.21 H new ATOM 0 HD3 LYS A 9 3.108 10.672 -6.056 1.00 1.21 H new ATOM 0 HE2 LYS A 9 4.703 9.735 -7.388 1.00 1.47 H new ATOM 0 HE3 LYS A 9 3.456 9.006 -8.381 1.00 1.47 H new ATOM 0 HZ1 LYS A 9 4.866 10.479 -9.685 1.00 2.31 H new ATOM 0 HZ2 LYS A 9 3.280 11.085 -9.637 1.00 2.31 H new ATOM 0 HZ3 LYS A 9 4.488 11.791 -8.675 1.00 2.31 H new ATOM 147 N ILE A 10 0.451 5.634 -5.608 1.00 0.43 N ATOM 148 CA ILE A 10 -0.176 4.364 -6.036 1.00 0.44 C ATOM 149 C ILE A 10 -1.459 4.137 -5.234 1.00 0.39 C ATOM 150 O ILE A 10 -2.527 3.977 -5.787 1.00 0.43 O ATOM 151 CB ILE A 10 0.809 3.227 -5.777 1.00 0.48 C ATOM 152 CG1 ILE A 10 2.071 3.447 -6.615 1.00 0.57 C ATOM 153 CG2 ILE A 10 0.167 1.902 -6.165 1.00 0.53 C ATOM 154 CD1 ILE A 10 3.198 2.559 -6.086 1.00 0.73 C ATOM 0 H ILE A 10 1.311 5.530 -5.070 1.00 0.43 H new ATOM 0 HA ILE A 10 -0.425 4.402 -7.097 1.00 0.44 H new ATOM 0 HB ILE A 10 1.073 3.207 -4.720 1.00 0.48 H new ATOM 0 HG12 ILE A 10 1.871 3.214 -7.661 1.00 0.57 H new ATOM 0 HG13 ILE A 10 2.370 4.495 -6.574 1.00 0.57 H new ATOM 0 HG21 ILE A 10 0.870 1.089 -5.980 1.00 0.53 H new ATOM 0 HG22 ILE A 10 -0.733 1.746 -5.570 1.00 0.53 H new ATOM 0 HG23 ILE A 10 -0.096 1.921 -7.223 1.00 0.53 H new ATOM 0 HD11 ILE A 10 4.096 2.716 -6.683 1.00 0.73 H new ATOM 0 HD12 ILE A 10 3.404 2.814 -5.046 1.00 0.73 H new ATOM 0 HD13 ILE A 10 2.898 1.513 -6.151 1.00 0.73 H new ATOM 166 N ILE A 11 -1.363 4.126 -3.935 1.00 0.34 N ATOM 167 CA ILE A 11 -2.581 3.912 -3.100 1.00 0.31 C ATOM 168 C ILE A 11 -3.628 4.971 -3.443 1.00 0.33 C ATOM 169 O ILE A 11 -4.692 4.674 -3.949 1.00 0.38 O ATOM 170 CB ILE A 11 -2.231 4.038 -1.614 1.00 0.31 C ATOM 171 CG1 ILE A 11 -1.167 3.005 -1.232 1.00 0.42 C ATOM 172 CG2 ILE A 11 -3.490 3.793 -0.782 1.00 0.37 C ATOM 173 CD1 ILE A 11 -0.869 3.106 0.267 1.00 0.43 C ATOM 0 H ILE A 11 -0.496 4.256 -3.414 1.00 0.34 H new ATOM 0 HA ILE A 11 -2.971 2.915 -3.302 1.00 0.31 H new ATOM 0 HB ILE A 11 -1.842 5.038 -1.422 1.00 0.31 H new ATOM 0 HG12 ILE A 11 -1.515 2.002 -1.477 1.00 0.42 H new ATOM 0 HG13 ILE A 11 -0.257 3.176 -1.807 1.00 0.42 H new ATOM 0 HG21 ILE A 11 -3.249 3.881 0.277 1.00 0.37 H new ATOM 0 HG22 ILE A 11 -4.249 4.531 -1.044 1.00 0.37 H new ATOM 0 HG23 ILE A 11 -3.871 2.792 -0.985 1.00 0.37 H new ATOM 0 HD11 ILE A 11 -0.112 2.370 0.538 1.00 0.43 H new ATOM 0 HD12 ILE A 11 -0.503 4.106 0.499 1.00 0.43 H new ATOM 0 HD13 ILE A 11 -1.780 2.913 0.833 1.00 0.43 H new ATOM 185 N VAL A 12 -3.331 6.205 -3.150 1.00 0.38 N ATOM 186 CA VAL A 12 -4.294 7.310 -3.427 1.00 0.44 C ATOM 187 C VAL A 12 -4.862 7.187 -4.844 1.00 0.48 C ATOM 188 O VAL A 12 -6.050 7.016 -5.037 1.00 0.61 O ATOM 189 CB VAL A 12 -3.567 8.650 -3.286 1.00 0.49 C ATOM 190 CG1 VAL A 12 -4.535 9.795 -3.586 1.00 0.59 C ATOM 191 CG2 VAL A 12 -3.036 8.792 -1.858 1.00 0.50 C ATOM 0 H VAL A 12 -2.452 6.500 -2.725 1.00 0.38 H new ATOM 0 HA VAL A 12 -5.118 7.250 -2.716 1.00 0.44 H new ATOM 0 HB VAL A 12 -2.736 8.687 -3.990 1.00 0.49 H new ATOM 0 HG11 VAL A 12 -4.015 10.747 -3.485 1.00 0.59 H new ATOM 0 HG12 VAL A 12 -4.913 9.695 -4.603 1.00 0.59 H new ATOM 0 HG13 VAL A 12 -5.368 9.760 -2.884 1.00 0.59 H new ATOM 0 HG21 VAL A 12 -2.518 9.746 -1.756 1.00 0.50 H new ATOM 0 HG22 VAL A 12 -3.868 8.754 -1.155 1.00 0.50 H new ATOM 0 HG23 VAL A 12 -2.343 7.978 -1.645 1.00 0.50 H new ATOM 201 N ASP A 13 -4.023 7.287 -5.833 1.00 0.45 N ATOM 202 CA ASP A 13 -4.502 7.193 -7.244 1.00 0.50 C ATOM 203 C ASP A 13 -5.372 5.947 -7.429 1.00 0.45 C ATOM 204 O ASP A 13 -6.222 5.898 -8.296 1.00 0.49 O ATOM 205 CB ASP A 13 -3.296 7.112 -8.184 1.00 0.57 C ATOM 206 CG ASP A 13 -3.751 7.364 -9.623 1.00 1.25 C ATOM 207 OD1 ASP A 13 -4.927 7.187 -9.892 1.00 1.93 O ATOM 208 OD2 ASP A 13 -2.914 7.729 -10.432 1.00 1.87 O ATOM 0 H ASP A 13 -3.019 7.431 -5.728 1.00 0.45 H new ATOM 0 HA ASP A 13 -5.096 8.077 -7.475 1.00 0.50 H new ATOM 0 HB2 ASP A 13 -2.546 7.848 -7.895 1.00 0.57 H new ATOM 0 HB3 ASP A 13 -2.827 6.131 -8.106 1.00 0.57 H new ATOM 213 N ARG A 14 -5.161 4.935 -6.636 1.00 0.39 N ATOM 214 CA ARG A 14 -5.971 3.695 -6.791 1.00 0.37 C ATOM 215 C ARG A 14 -7.082 3.633 -5.736 1.00 0.32 C ATOM 216 O ARG A 14 -8.198 4.056 -5.970 1.00 0.34 O ATOM 217 CB ARG A 14 -5.049 2.479 -6.649 1.00 0.39 C ATOM 218 CG ARG A 14 -4.404 2.155 -8.004 1.00 0.48 C ATOM 219 CD ARG A 14 -3.757 3.413 -8.600 1.00 0.51 C ATOM 220 NE ARG A 14 -3.019 3.051 -9.842 1.00 0.62 N ATOM 221 CZ ARG A 14 -1.795 3.466 -10.019 1.00 0.95 C ATOM 222 NH1 ARG A 14 -1.532 4.744 -10.014 1.00 1.63 N ATOM 223 NH2 ARG A 14 -0.833 2.603 -10.203 1.00 1.69 N ATOM 0 H ARG A 14 -4.466 4.912 -5.890 1.00 0.39 H new ATOM 0 HA ARG A 14 -6.439 3.696 -7.775 1.00 0.37 H new ATOM 0 HB2 ARG A 14 -4.276 2.681 -5.907 1.00 0.39 H new ATOM 0 HB3 ARG A 14 -5.617 1.620 -6.291 1.00 0.39 H new ATOM 0 HG2 ARG A 14 -3.653 1.375 -7.880 1.00 0.48 H new ATOM 0 HG3 ARG A 14 -5.157 1.766 -8.689 1.00 0.48 H new ATOM 0 HD2 ARG A 14 -4.521 4.157 -8.822 1.00 0.51 H new ATOM 0 HD3 ARG A 14 -3.076 3.862 -7.877 1.00 0.51 H new ATOM 0 HE ARG A 14 -3.471 2.478 -10.555 1.00 0.62 H new ATOM 0 HH11 ARG A 14 -2.284 5.419 -9.872 1.00 1.63 H new ATOM 0 HH12 ARG A 14 -0.575 5.068 -10.152 1.00 1.63 H new ATOM 0 HH21 ARG A 14 -1.038 1.604 -10.208 1.00 1.69 H new ATOM 0 HH22 ARG A 14 0.124 2.928 -10.341 1.00 1.69 H new ATOM 237 N LEU A 15 -6.793 3.089 -4.585 1.00 0.30 N ATOM 238 CA LEU A 15 -7.832 2.971 -3.525 1.00 0.30 C ATOM 239 C LEU A 15 -8.196 4.357 -2.977 1.00 0.31 C ATOM 240 O LEU A 15 -9.146 4.505 -2.234 1.00 0.37 O ATOM 241 CB LEU A 15 -7.290 2.091 -2.391 1.00 0.34 C ATOM 242 CG LEU A 15 -7.351 0.607 -2.790 1.00 0.39 C ATOM 243 CD1 LEU A 15 -8.810 0.156 -2.885 1.00 0.45 C ATOM 244 CD2 LEU A 15 -6.672 0.393 -4.147 1.00 0.40 C ATOM 0 H LEU A 15 -5.876 2.719 -4.333 1.00 0.30 H new ATOM 0 HA LEU A 15 -8.729 2.520 -3.949 1.00 0.30 H new ATOM 0 HB2 LEU A 15 -6.261 2.371 -2.164 1.00 0.34 H new ATOM 0 HB3 LEU A 15 -7.873 2.255 -1.484 1.00 0.34 H new ATOM 0 HG LEU A 15 -6.832 0.022 -2.031 1.00 0.39 H new ATOM 0 HD11 LEU A 15 -8.848 -0.896 -3.168 1.00 0.45 H new ATOM 0 HD12 LEU A 15 -9.296 0.290 -1.918 1.00 0.45 H new ATOM 0 HD13 LEU A 15 -9.327 0.753 -3.636 1.00 0.45 H new ATOM 0 HD21 LEU A 15 -6.723 -0.662 -4.417 1.00 0.40 H new ATOM 0 HD22 LEU A 15 -7.181 0.987 -4.906 1.00 0.40 H new ATOM 0 HD23 LEU A 15 -5.629 0.702 -4.084 1.00 0.40 H new ATOM 256 N GLY A 16 -7.456 5.373 -3.332 1.00 0.35 N ATOM 257 CA GLY A 16 -7.777 6.737 -2.822 1.00 0.41 C ATOM 258 C GLY A 16 -9.065 7.239 -3.474 1.00 0.47 C ATOM 259 O GLY A 16 -9.782 8.042 -2.911 1.00 0.72 O ATOM 0 H GLY A 16 -6.647 5.318 -3.950 1.00 0.35 H new ATOM 0 HA2 GLY A 16 -7.892 6.713 -1.738 1.00 0.41 H new ATOM 0 HA3 GLY A 16 -6.957 7.420 -3.041 1.00 0.41 H new ATOM 263 N VAL A 17 -9.364 6.771 -4.656 1.00 0.45 N ATOM 264 CA VAL A 17 -10.606 7.220 -5.348 1.00 0.66 C ATOM 265 C VAL A 17 -10.558 8.740 -5.551 1.00 0.76 C ATOM 266 O VAL A 17 -10.142 9.222 -6.586 1.00 0.89 O ATOM 267 CB VAL A 17 -11.826 6.835 -4.504 1.00 0.86 C ATOM 268 CG1 VAL A 17 -13.099 7.397 -5.144 1.00 1.16 C ATOM 269 CG2 VAL A 17 -11.930 5.310 -4.433 1.00 1.06 C ATOM 0 H VAL A 17 -8.801 6.096 -5.173 1.00 0.45 H new ATOM 0 HA VAL A 17 -10.681 6.736 -6.322 1.00 0.66 H new ATOM 0 HB VAL A 17 -11.714 7.247 -3.501 1.00 0.86 H new ATOM 0 HG11 VAL A 17 -13.963 7.120 -4.540 1.00 1.16 H new ATOM 0 HG12 VAL A 17 -13.029 8.483 -5.200 1.00 1.16 H new ATOM 0 HG13 VAL A 17 -13.213 6.988 -6.148 1.00 1.16 H new ATOM 0 HG21 VAL A 17 -12.797 5.032 -3.833 1.00 1.06 H new ATOM 0 HG22 VAL A 17 -12.040 4.906 -5.439 1.00 1.06 H new ATOM 0 HG23 VAL A 17 -11.027 4.905 -3.976 1.00 1.06 H new ATOM 279 N ASP A 18 -10.979 9.498 -4.576 1.00 0.82 N ATOM 280 CA ASP A 18 -10.956 10.982 -4.720 1.00 0.99 C ATOM 281 C ASP A 18 -9.777 11.555 -3.930 1.00 0.95 C ATOM 282 O ASP A 18 -9.809 12.684 -3.481 1.00 1.75 O ATOM 283 CB ASP A 18 -12.263 11.567 -4.181 1.00 1.18 C ATOM 284 CG ASP A 18 -13.023 12.253 -5.318 1.00 1.80 C ATOM 285 OD1 ASP A 18 -12.494 13.205 -5.868 1.00 2.37 O ATOM 286 OD2 ASP A 18 -14.122 11.816 -5.618 1.00 2.38 O ATOM 0 H ASP A 18 -11.338 9.154 -3.685 1.00 0.82 H new ATOM 0 HA ASP A 18 -10.848 11.242 -5.773 1.00 0.99 H new ATOM 0 HB2 ASP A 18 -12.875 10.777 -3.745 1.00 1.18 H new ATOM 0 HB3 ASP A 18 -12.053 12.283 -3.386 1.00 1.18 H new ATOM 291 N GLU A 19 -8.735 10.787 -3.758 1.00 0.64 N ATOM 292 CA GLU A 19 -7.554 11.288 -2.998 1.00 0.62 C ATOM 293 C GLU A 19 -7.952 11.554 -1.545 1.00 0.62 C ATOM 294 O GLU A 19 -8.124 12.685 -1.134 1.00 0.75 O ATOM 295 CB GLU A 19 -7.048 12.585 -3.635 1.00 0.77 C ATOM 296 CG GLU A 19 -6.935 12.402 -5.149 1.00 1.61 C ATOM 297 CD GLU A 19 -6.329 13.661 -5.772 1.00 2.10 C ATOM 298 OE1 GLU A 19 -5.130 13.846 -5.639 1.00 2.74 O ATOM 299 OE2 GLU A 19 -7.074 14.420 -6.371 1.00 2.44 O ATOM 0 H GLU A 19 -8.651 9.834 -4.111 1.00 0.64 H new ATOM 0 HA GLU A 19 -6.764 10.538 -3.024 1.00 0.62 H new ATOM 0 HB2 GLU A 19 -7.730 13.404 -3.407 1.00 0.77 H new ATOM 0 HB3 GLU A 19 -6.077 12.853 -3.217 1.00 0.77 H new ATOM 0 HG2 GLU A 19 -6.313 11.536 -5.376 1.00 1.61 H new ATOM 0 HG3 GLU A 19 -7.919 12.209 -5.577 1.00 1.61 H new ATOM 306 N ALA A 20 -8.098 10.519 -0.763 1.00 0.53 N ATOM 307 CA ALA A 20 -8.482 10.700 0.668 1.00 0.61 C ATOM 308 C ALA A 20 -8.820 9.337 1.269 1.00 0.58 C ATOM 309 O ALA A 20 -8.444 9.022 2.381 1.00 0.64 O ATOM 310 CB ALA A 20 -9.705 11.617 0.767 1.00 0.71 C ATOM 0 H ALA A 20 -7.967 9.550 -1.055 1.00 0.53 H new ATOM 0 HA ALA A 20 -7.653 11.151 1.213 1.00 0.61 H new ATOM 0 HB1 ALA A 20 -9.980 11.745 1.814 1.00 0.71 H new ATOM 0 HB2 ALA A 20 -9.468 12.588 0.333 1.00 0.71 H new ATOM 0 HB3 ALA A 20 -10.539 11.171 0.225 1.00 0.71 H new ATOM 316 N ASP A 21 -9.531 8.527 0.536 1.00 0.54 N ATOM 317 CA ASP A 21 -9.906 7.180 1.043 1.00 0.58 C ATOM 318 C ASP A 21 -8.659 6.447 1.547 1.00 0.50 C ATOM 319 O ASP A 21 -8.733 5.602 2.418 1.00 0.53 O ATOM 320 CB ASP A 21 -10.544 6.378 -0.094 1.00 0.64 C ATOM 321 CG ASP A 21 -12.062 6.564 -0.065 1.00 0.76 C ATOM 322 OD1 ASP A 21 -12.582 6.869 0.995 1.00 1.52 O ATOM 323 OD2 ASP A 21 -12.679 6.398 -1.105 1.00 1.29 O ATOM 0 H ASP A 21 -9.871 8.744 -0.401 1.00 0.54 H new ATOM 0 HA ASP A 21 -10.614 7.285 1.865 1.00 0.58 H new ATOM 0 HB2 ASP A 21 -10.145 6.708 -1.053 1.00 0.64 H new ATOM 0 HB3 ASP A 21 -10.295 5.322 0.008 1.00 0.64 H new ATOM 328 N VAL A 22 -7.516 6.762 1.004 1.00 0.44 N ATOM 329 CA VAL A 22 -6.263 6.084 1.445 1.00 0.41 C ATOM 330 C VAL A 22 -6.097 6.233 2.960 1.00 0.48 C ATOM 331 O VAL A 22 -6.123 7.325 3.493 1.00 0.64 O ATOM 332 CB VAL A 22 -5.068 6.726 0.737 1.00 0.45 C ATOM 333 CG1 VAL A 22 -5.007 8.213 1.086 1.00 0.90 C ATOM 334 CG2 VAL A 22 -3.778 6.042 1.196 1.00 0.85 C ATOM 0 H VAL A 22 -7.394 7.462 0.272 1.00 0.44 H new ATOM 0 HA VAL A 22 -6.317 5.025 1.193 1.00 0.41 H new ATOM 0 HB VAL A 22 -5.179 6.610 -0.341 1.00 0.45 H new ATOM 0 HG11 VAL A 22 -4.156 8.670 0.582 1.00 0.90 H new ATOM 0 HG12 VAL A 22 -5.926 8.701 0.761 1.00 0.90 H new ATOM 0 HG13 VAL A 22 -4.896 8.329 2.164 1.00 0.90 H new ATOM 0 HG21 VAL A 22 -2.925 6.498 0.693 1.00 0.85 H new ATOM 0 HG22 VAL A 22 -3.668 6.159 2.274 1.00 0.85 H new ATOM 0 HG23 VAL A 22 -3.821 4.981 0.949 1.00 0.85 H new ATOM 344 N LYS A 23 -5.920 5.143 3.659 1.00 0.43 N ATOM 345 CA LYS A 23 -5.745 5.225 5.138 1.00 0.54 C ATOM 346 C LYS A 23 -4.981 3.996 5.638 1.00 0.62 C ATOM 347 O LYS A 23 -5.383 2.870 5.424 1.00 1.44 O ATOM 348 CB LYS A 23 -7.113 5.283 5.817 1.00 0.55 C ATOM 349 CG LYS A 23 -7.843 6.559 5.396 1.00 0.67 C ATOM 350 CD LYS A 23 -9.104 6.730 6.246 1.00 0.92 C ATOM 351 CE LYS A 23 -9.214 8.183 6.713 1.00 1.09 C ATOM 352 NZ LYS A 23 -10.431 8.342 7.558 1.00 1.65 N ATOM 0 H LYS A 23 -5.889 4.201 3.270 1.00 0.43 H new ATOM 0 HA LYS A 23 -5.181 6.126 5.381 1.00 0.54 H new ATOM 0 HB2 LYS A 23 -7.703 4.408 5.544 1.00 0.55 H new ATOM 0 HB3 LYS A 23 -6.993 5.261 6.900 1.00 0.55 H new ATOM 0 HG2 LYS A 23 -7.189 7.422 5.519 1.00 0.67 H new ATOM 0 HG3 LYS A 23 -8.108 6.508 4.340 1.00 0.67 H new ATOM 0 HD2 LYS A 23 -9.986 6.456 5.666 1.00 0.92 H new ATOM 0 HD3 LYS A 23 -9.068 6.062 7.107 1.00 0.92 H new ATOM 0 HE2 LYS A 23 -8.326 8.462 7.280 1.00 1.09 H new ATOM 0 HE3 LYS A 23 -9.266 8.850 5.852 1.00 1.09 H new ATOM 0 HZ1 LYS A 23 -10.506 9.329 7.876 1.00 1.65 H new ATOM 0 HZ2 LYS A 23 -11.274 8.092 7.003 1.00 1.65 H new ATOM 0 HZ3 LYS A 23 -10.363 7.716 8.386 1.00 1.65 H new ATOM 366 N LEU A 24 -3.886 4.211 6.311 1.00 0.81 N ATOM 367 CA LEU A 24 -3.081 3.069 6.840 1.00 0.73 C ATOM 368 C LEU A 24 -3.867 2.357 7.942 1.00 0.69 C ATOM 369 O LEU A 24 -4.023 1.152 7.930 1.00 0.70 O ATOM 370 CB LEU A 24 -1.776 3.606 7.434 1.00 0.87 C ATOM 371 CG LEU A 24 -1.115 4.577 6.451 1.00 1.53 C ATOM 372 CD1 LEU A 24 -1.244 6.008 6.977 1.00 2.04 C ATOM 373 CD2 LEU A 24 0.368 4.229 6.308 1.00 2.10 C ATOM 0 H LEU A 24 -3.509 5.135 6.520 1.00 0.81 H new ATOM 0 HA LEU A 24 -2.866 2.372 6.030 1.00 0.73 H new ATOM 0 HB2 LEU A 24 -1.977 4.112 8.378 1.00 0.87 H new ATOM 0 HB3 LEU A 24 -1.099 2.780 7.653 1.00 0.87 H new ATOM 0 HG LEU A 24 -1.608 4.497 5.482 1.00 1.53 H new ATOM 0 HD11 LEU A 24 -0.773 6.697 6.276 1.00 2.04 H new ATOM 0 HD12 LEU A 24 -2.298 6.263 7.083 1.00 2.04 H new ATOM 0 HD13 LEU A 24 -0.753 6.085 7.947 1.00 2.04 H new ATOM 0 HD21 LEU A 24 0.838 4.920 5.608 1.00 2.10 H new ATOM 0 HD22 LEU A 24 0.856 4.308 7.280 1.00 2.10 H new ATOM 0 HD23 LEU A 24 0.468 3.210 5.934 1.00 2.10 H new ATOM 385 N GLU A 25 -4.358 3.097 8.899 1.00 0.74 N ATOM 386 CA GLU A 25 -5.129 2.472 10.011 1.00 0.78 C ATOM 387 C GLU A 25 -6.410 1.828 9.471 1.00 0.72 C ATOM 388 O GLU A 25 -7.072 1.081 10.162 1.00 0.82 O ATOM 389 CB GLU A 25 -5.498 3.546 11.037 1.00 0.86 C ATOM 390 CG GLU A 25 -6.178 4.718 10.327 1.00 1.58 C ATOM 391 CD GLU A 25 -7.020 5.505 11.333 1.00 2.17 C ATOM 392 OE1 GLU A 25 -6.443 6.063 12.251 1.00 2.77 O ATOM 393 OE2 GLU A 25 -8.229 5.535 11.167 1.00 2.66 O ATOM 0 H GLU A 25 -4.258 4.110 8.958 1.00 0.74 H new ATOM 0 HA GLU A 25 -4.515 1.704 10.481 1.00 0.78 H new ATOM 0 HB2 GLU A 25 -6.164 3.129 11.792 1.00 0.86 H new ATOM 0 HB3 GLU A 25 -4.604 3.891 11.556 1.00 0.86 H new ATOM 0 HG2 GLU A 25 -5.428 5.368 9.876 1.00 1.58 H new ATOM 0 HG3 GLU A 25 -6.809 4.350 9.518 1.00 1.58 H new ATOM 400 N ALA A 26 -6.772 2.107 8.246 1.00 0.60 N ATOM 401 CA ALA A 26 -8.011 1.502 7.689 1.00 0.57 C ATOM 402 C ALA A 26 -7.709 0.089 7.197 1.00 0.56 C ATOM 403 O ALA A 26 -6.605 -0.216 6.792 1.00 0.53 O ATOM 404 CB ALA A 26 -8.509 2.348 6.518 1.00 0.53 C ATOM 0 H ALA A 26 -6.264 2.725 7.613 1.00 0.60 H new ATOM 0 HA ALA A 26 -8.776 1.464 8.464 1.00 0.57 H new ATOM 0 HB1 ALA A 26 -9.417 1.905 6.109 1.00 0.53 H new ATOM 0 HB2 ALA A 26 -8.723 3.359 6.865 1.00 0.53 H new ATOM 0 HB3 ALA A 26 -7.743 2.384 5.744 1.00 0.53 H new ATOM 410 N SER A 27 -8.685 -0.776 7.217 1.00 0.60 N ATOM 411 CA SER A 27 -8.452 -2.165 6.738 1.00 0.63 C ATOM 412 C SER A 27 -8.524 -2.201 5.205 1.00 0.55 C ATOM 413 O SER A 27 -8.406 -3.247 4.599 1.00 0.58 O ATOM 414 CB SER A 27 -9.521 -3.091 7.320 1.00 0.74 C ATOM 415 OG SER A 27 -8.923 -3.952 8.281 1.00 1.33 O ATOM 0 H SER A 27 -9.631 -0.581 7.544 1.00 0.60 H new ATOM 0 HA SER A 27 -7.466 -2.498 7.062 1.00 0.63 H new ATOM 0 HB2 SER A 27 -10.314 -2.504 7.784 1.00 0.74 H new ATOM 0 HB3 SER A 27 -9.982 -3.678 6.526 1.00 0.74 H new ATOM 0 HG SER A 27 -9.605 -4.546 8.658 1.00 1.33 H new ATOM 421 N PHE A 28 -8.716 -1.070 4.570 1.00 0.50 N ATOM 422 CA PHE A 28 -8.791 -1.056 3.083 1.00 0.47 C ATOM 423 C PHE A 28 -9.968 -1.918 2.623 1.00 0.54 C ATOM 424 O PHE A 28 -9.838 -2.735 1.735 1.00 0.67 O ATOM 425 CB PHE A 28 -7.492 -1.620 2.506 1.00 0.44 C ATOM 426 CG PHE A 28 -6.555 -0.491 2.148 1.00 0.38 C ATOM 427 CD1 PHE A 28 -5.990 0.296 3.158 1.00 1.29 C ATOM 428 CD2 PHE A 28 -6.241 -0.238 0.807 1.00 1.15 C ATOM 429 CE1 PHE A 28 -5.114 1.335 2.826 1.00 1.28 C ATOM 430 CE2 PHE A 28 -5.363 0.800 0.478 1.00 1.15 C ATOM 431 CZ PHE A 28 -4.799 1.586 1.487 1.00 0.36 C ATOM 0 H PHE A 28 -8.823 -0.161 5.019 1.00 0.50 H new ATOM 0 HA PHE A 28 -8.933 -0.033 2.735 1.00 0.47 H new ATOM 0 HB2 PHE A 28 -7.018 -2.281 3.232 1.00 0.44 H new ATOM 0 HB3 PHE A 28 -7.707 -2.220 1.622 1.00 0.44 H new ATOM 0 HD1 PHE A 28 -6.230 0.101 4.193 1.00 1.29 H new ATOM 0 HD2 PHE A 28 -6.677 -0.844 0.027 1.00 1.15 H new ATOM 0 HE1 PHE A 28 -4.680 1.944 3.605 1.00 1.28 H new ATOM 0 HE2 PHE A 28 -5.121 0.994 -0.556 1.00 1.15 H new ATOM 0 HZ PHE A 28 -4.120 2.387 1.232 1.00 0.36 H new ATOM 441 N LYS A 29 -11.117 -1.744 3.219 1.00 0.54 N ATOM 442 CA LYS A 29 -12.293 -2.561 2.806 1.00 0.61 C ATOM 443 C LYS A 29 -13.555 -2.051 3.508 1.00 0.65 C ATOM 444 O LYS A 29 -14.595 -1.901 2.899 1.00 0.69 O ATOM 445 CB LYS A 29 -12.056 -4.024 3.187 1.00 0.69 C ATOM 446 CG LYS A 29 -11.661 -4.114 4.662 1.00 0.73 C ATOM 447 CD LYS A 29 -10.890 -5.413 4.905 1.00 0.88 C ATOM 448 CE LYS A 29 -11.648 -6.277 5.915 1.00 1.61 C ATOM 449 NZ LYS A 29 -11.118 -7.669 5.873 1.00 2.16 N ATOM 0 H LYS A 29 -11.291 -1.076 3.969 1.00 0.54 H new ATOM 0 HA LYS A 29 -12.424 -2.479 1.727 1.00 0.61 H new ATOM 0 HB2 LYS A 29 -12.958 -4.608 3.006 1.00 0.69 H new ATOM 0 HB3 LYS A 29 -11.270 -4.450 2.563 1.00 0.69 H new ATOM 0 HG2 LYS A 29 -11.047 -3.257 4.938 1.00 0.73 H new ATOM 0 HG3 LYS A 29 -12.551 -4.084 5.290 1.00 0.73 H new ATOM 0 HD2 LYS A 29 -10.766 -5.955 3.968 1.00 0.88 H new ATOM 0 HD3 LYS A 29 -9.891 -5.190 5.279 1.00 0.88 H new ATOM 0 HE2 LYS A 29 -11.538 -5.864 6.918 1.00 1.61 H new ATOM 0 HE3 LYS A 29 -12.713 -6.275 5.685 1.00 1.61 H new ATOM 0 HZ1 LYS A 29 -11.633 -8.257 6.559 1.00 2.16 H new ATOM 0 HZ2 LYS A 29 -11.245 -8.060 4.918 1.00 2.16 H new ATOM 0 HZ3 LYS A 29 -10.106 -7.663 6.113 1.00 2.16 H new ATOM 463 N GLU A 30 -13.475 -1.789 4.784 1.00 0.68 N ATOM 464 CA GLU A 30 -14.675 -1.297 5.518 1.00 0.78 C ATOM 465 C GLU A 30 -14.489 0.176 5.885 1.00 0.79 C ATOM 466 O GLU A 30 -15.443 0.895 6.108 1.00 0.96 O ATOM 467 CB GLU A 30 -14.863 -2.118 6.795 1.00 0.91 C ATOM 468 CG GLU A 30 -13.616 -1.990 7.672 1.00 1.39 C ATOM 469 CD GLU A 30 -13.876 -2.645 9.030 1.00 1.76 C ATOM 470 OE1 GLU A 30 -14.797 -2.217 9.705 1.00 2.17 O ATOM 471 OE2 GLU A 30 -13.148 -3.563 9.372 1.00 2.28 O ATOM 0 H GLU A 30 -12.632 -1.894 5.349 1.00 0.68 H new ATOM 0 HA GLU A 30 -15.554 -1.402 4.882 1.00 0.78 H new ATOM 0 HB2 GLU A 30 -15.741 -1.768 7.339 1.00 0.91 H new ATOM 0 HB3 GLU A 30 -15.039 -3.164 6.545 1.00 0.91 H new ATOM 0 HG2 GLU A 30 -12.765 -2.466 7.184 1.00 1.39 H new ATOM 0 HG3 GLU A 30 -13.360 -0.939 7.807 1.00 1.39 H new ATOM 478 N ASP A 31 -13.269 0.632 5.956 1.00 0.73 N ATOM 479 CA ASP A 31 -13.029 2.057 6.316 1.00 0.75 C ATOM 480 C ASP A 31 -13.291 2.949 5.101 1.00 0.72 C ATOM 481 O ASP A 31 -14.218 3.734 5.084 1.00 0.77 O ATOM 482 CB ASP A 31 -11.580 2.233 6.772 1.00 0.76 C ATOM 483 CG ASP A 31 -11.555 2.867 8.164 1.00 0.98 C ATOM 484 OD1 ASP A 31 -12.042 2.237 9.088 1.00 1.51 O ATOM 485 OD2 ASP A 31 -11.051 3.971 8.281 1.00 1.57 O ATOM 0 H ASP A 31 -12.429 0.080 5.781 1.00 0.73 H new ATOM 0 HA ASP A 31 -13.703 2.340 7.124 1.00 0.75 H new ATOM 0 HB2 ASP A 31 -11.074 1.268 6.792 1.00 0.76 H new ATOM 0 HB3 ASP A 31 -11.039 2.862 6.065 1.00 0.76 H new ATOM 490 N LEU A 32 -12.479 2.840 4.085 1.00 0.66 N ATOM 491 CA LEU A 32 -12.683 3.690 2.878 1.00 0.68 C ATOM 492 C LEU A 32 -13.430 2.898 1.801 1.00 0.66 C ATOM 493 O LEU A 32 -13.403 3.242 0.636 1.00 0.69 O ATOM 494 CB LEU A 32 -11.324 4.140 2.335 1.00 0.67 C ATOM 495 CG LEU A 32 -10.498 2.919 1.926 1.00 0.51 C ATOM 496 CD1 LEU A 32 -10.282 2.930 0.411 1.00 0.49 C ATOM 497 CD2 LEU A 32 -9.139 2.967 2.629 1.00 0.57 C ATOM 0 H LEU A 32 -11.685 2.201 4.038 1.00 0.66 H new ATOM 0 HA LEU A 32 -13.274 4.564 3.151 1.00 0.68 H new ATOM 0 HB2 LEU A 32 -11.465 4.799 1.478 1.00 0.67 H new ATOM 0 HB3 LEU A 32 -10.791 4.713 3.093 1.00 0.67 H new ATOM 0 HG LEU A 32 -11.029 2.011 2.212 1.00 0.51 H new ATOM 0 HD11 LEU A 32 -9.693 2.060 0.121 1.00 0.49 H new ATOM 0 HD12 LEU A 32 -11.247 2.900 -0.094 1.00 0.49 H new ATOM 0 HD13 LEU A 32 -9.751 3.838 0.126 1.00 0.49 H new ATOM 0 HD21 LEU A 32 -8.549 2.098 2.339 1.00 0.57 H new ATOM 0 HD22 LEU A 32 -8.612 3.876 2.340 1.00 0.57 H new ATOM 0 HD23 LEU A 32 -9.288 2.961 3.709 1.00 0.57 H new ATOM 509 N GLY A 33 -14.103 1.843 2.178 1.00 0.69 N ATOM 510 CA GLY A 33 -14.856 1.035 1.172 1.00 0.74 C ATOM 511 C GLY A 33 -13.937 0.672 0.002 1.00 0.68 C ATOM 512 O GLY A 33 -13.951 1.310 -1.031 1.00 0.89 O ATOM 0 H GLY A 33 -14.164 1.505 3.139 1.00 0.69 H new ATOM 0 HA2 GLY A 33 -15.243 0.128 1.637 1.00 0.74 H new ATOM 0 HA3 GLY A 33 -15.715 1.599 0.809 1.00 0.74 H new ATOM 516 N ALA A 34 -13.139 -0.347 0.158 1.00 0.60 N ATOM 517 CA ALA A 34 -12.220 -0.751 -0.944 1.00 0.59 C ATOM 518 C ALA A 34 -12.385 -2.246 -1.225 1.00 0.74 C ATOM 519 O ALA A 34 -12.732 -3.016 -0.352 1.00 1.25 O ATOM 520 CB ALA A 34 -10.776 -0.467 -0.531 1.00 0.58 C ATOM 0 H ALA A 34 -13.083 -0.918 1.001 1.00 0.60 H new ATOM 0 HA ALA A 34 -12.460 -0.184 -1.844 1.00 0.59 H new ATOM 0 HB1 ALA A 34 -10.103 -0.762 -1.336 1.00 0.58 H new ATOM 0 HB2 ALA A 34 -10.658 0.598 -0.331 1.00 0.58 H new ATOM 0 HB3 ALA A 34 -10.537 -1.034 0.368 1.00 0.58 H new ATOM 526 N ASP A 35 -12.137 -2.664 -2.435 1.00 0.85 N ATOM 527 CA ASP A 35 -12.278 -4.109 -2.766 1.00 0.96 C ATOM 528 C ASP A 35 -10.994 -4.844 -2.373 1.00 0.88 C ATOM 529 O ASP A 35 -9.903 -4.405 -2.673 1.00 1.15 O ATOM 530 CB ASP A 35 -12.518 -4.270 -4.268 1.00 1.06 C ATOM 531 CG ASP A 35 -14.012 -4.465 -4.529 1.00 1.59 C ATOM 532 OD1 ASP A 35 -14.801 -3.920 -3.775 1.00 2.05 O ATOM 533 OD2 ASP A 35 -14.343 -5.156 -5.479 1.00 2.24 O ATOM 0 H ASP A 35 -11.843 -2.068 -3.208 1.00 0.85 H new ATOM 0 HA ASP A 35 -13.123 -4.528 -2.219 1.00 0.96 H new ATOM 0 HB2 ASP A 35 -12.157 -3.390 -4.801 1.00 1.06 H new ATOM 0 HB3 ASP A 35 -11.957 -5.125 -4.647 1.00 1.06 H new ATOM 538 N SER A 36 -11.115 -5.959 -1.703 1.00 0.89 N ATOM 539 CA SER A 36 -9.900 -6.722 -1.287 1.00 0.81 C ATOM 540 C SER A 36 -8.959 -6.897 -2.484 1.00 0.68 C ATOM 541 O SER A 36 -7.754 -6.968 -2.334 1.00 0.59 O ATOM 542 CB SER A 36 -10.318 -8.098 -0.765 1.00 0.98 C ATOM 543 OG SER A 36 -9.565 -8.406 0.401 1.00 1.69 O ATOM 0 H SER A 36 -12.004 -6.376 -1.425 1.00 0.89 H new ATOM 0 HA SER A 36 -9.383 -6.172 -0.501 1.00 0.81 H new ATOM 0 HB2 SER A 36 -11.384 -8.105 -0.536 1.00 0.98 H new ATOM 0 HB3 SER A 36 -10.152 -8.856 -1.530 1.00 0.98 H new ATOM 0 HG SER A 36 -9.831 -9.286 0.739 1.00 1.69 H new ATOM 549 N LEU A 37 -9.500 -6.962 -3.669 1.00 0.75 N ATOM 550 CA LEU A 37 -8.639 -7.128 -4.873 1.00 0.71 C ATOM 551 C LEU A 37 -7.830 -5.851 -5.100 1.00 0.58 C ATOM 552 O LEU A 37 -6.627 -5.829 -4.932 1.00 0.48 O ATOM 553 CB LEU A 37 -9.519 -7.400 -6.095 1.00 0.89 C ATOM 554 CG LEU A 37 -9.382 -8.867 -6.506 1.00 1.19 C ATOM 555 CD1 LEU A 37 -10.764 -9.524 -6.524 1.00 1.60 C ATOM 556 CD2 LEU A 37 -8.761 -8.950 -7.902 1.00 1.59 C ATOM 0 H LEU A 37 -10.501 -6.907 -3.855 1.00 0.75 H new ATOM 0 HA LEU A 37 -7.959 -7.966 -4.722 1.00 0.71 H new ATOM 0 HB2 LEU A 37 -10.560 -7.171 -5.865 1.00 0.89 H new ATOM 0 HB3 LEU A 37 -9.225 -6.751 -6.920 1.00 0.89 H new ATOM 0 HG LEU A 37 -8.742 -9.385 -5.792 1.00 1.19 H new ATOM 0 HD11 LEU A 37 -10.666 -10.569 -6.817 1.00 1.60 H new ATOM 0 HD12 LEU A 37 -11.208 -9.466 -5.530 1.00 1.60 H new ATOM 0 HD13 LEU A 37 -11.404 -9.006 -7.238 1.00 1.60 H new ATOM 0 HD21 LEU A 37 -8.663 -9.995 -8.195 1.00 1.59 H new ATOM 0 HD22 LEU A 37 -9.400 -8.431 -8.616 1.00 1.59 H new ATOM 0 HD23 LEU A 37 -7.776 -8.483 -7.891 1.00 1.59 H new ATOM 568 N ASP A 38 -8.484 -4.788 -5.481 1.00 0.65 N ATOM 569 CA ASP A 38 -7.766 -3.500 -5.725 1.00 0.59 C ATOM 570 C ASP A 38 -6.831 -3.189 -4.553 1.00 0.44 C ATOM 571 O ASP A 38 -5.759 -2.645 -4.727 1.00 0.41 O ATOM 572 CB ASP A 38 -8.788 -2.371 -5.872 1.00 0.69 C ATOM 573 CG ASP A 38 -9.146 -2.193 -7.348 1.00 1.07 C ATOM 574 OD1 ASP A 38 -10.063 -2.859 -7.799 1.00 1.84 O ATOM 575 OD2 ASP A 38 -8.496 -1.395 -8.003 1.00 1.42 O ATOM 0 H ASP A 38 -9.492 -4.754 -5.635 1.00 0.65 H new ATOM 0 HA ASP A 38 -7.177 -3.587 -6.638 1.00 0.59 H new ATOM 0 HB2 ASP A 38 -9.684 -2.600 -5.295 1.00 0.69 H new ATOM 0 HB3 ASP A 38 -8.380 -1.443 -5.472 1.00 0.69 H new ATOM 580 N VAL A 39 -7.233 -3.531 -3.364 1.00 0.40 N ATOM 581 CA VAL A 39 -6.377 -3.258 -2.176 1.00 0.28 C ATOM 582 C VAL A 39 -5.035 -3.973 -2.332 1.00 0.23 C ATOM 583 O VAL A 39 -4.023 -3.363 -2.622 1.00 0.24 O ATOM 584 CB VAL A 39 -7.091 -3.771 -0.925 1.00 0.36 C ATOM 585 CG1 VAL A 39 -6.191 -3.593 0.300 1.00 0.35 C ATOM 586 CG2 VAL A 39 -8.387 -2.982 -0.732 1.00 0.44 C ATOM 0 H VAL A 39 -8.121 -3.990 -3.161 1.00 0.40 H new ATOM 0 HA VAL A 39 -6.199 -2.186 -2.087 1.00 0.28 H new ATOM 0 HB VAL A 39 -7.318 -4.830 -1.044 1.00 0.36 H new ATOM 0 HG11 VAL A 39 -6.707 -3.961 1.187 1.00 0.35 H new ATOM 0 HG12 VAL A 39 -5.268 -4.155 0.158 1.00 0.35 H new ATOM 0 HG13 VAL A 39 -5.956 -2.536 0.429 1.00 0.35 H new ATOM 0 HG21 VAL A 39 -8.903 -3.342 0.158 1.00 0.44 H new ATOM 0 HG22 VAL A 39 -8.155 -1.924 -0.614 1.00 0.44 H new ATOM 0 HG23 VAL A 39 -9.029 -3.118 -1.603 1.00 0.44 H new ATOM 596 N VAL A 40 -5.016 -5.259 -2.138 1.00 0.27 N ATOM 597 CA VAL A 40 -3.738 -6.006 -2.270 1.00 0.28 C ATOM 598 C VAL A 40 -3.217 -5.866 -3.701 1.00 0.34 C ATOM 599 O VAL A 40 -2.029 -5.932 -3.947 1.00 0.39 O ATOM 600 CB VAL A 40 -3.967 -7.479 -1.937 1.00 0.33 C ATOM 601 CG1 VAL A 40 -2.616 -8.175 -1.764 1.00 0.39 C ATOM 602 CG2 VAL A 40 -4.763 -7.582 -0.633 1.00 0.36 C ATOM 0 H VAL A 40 -5.829 -5.825 -1.894 1.00 0.27 H new ATOM 0 HA VAL A 40 -3.001 -5.598 -1.578 1.00 0.28 H new ATOM 0 HB VAL A 40 -4.522 -7.957 -2.744 1.00 0.33 H new ATOM 0 HG11 VAL A 40 -2.776 -9.227 -1.526 1.00 0.39 H new ATOM 0 HG12 VAL A 40 -2.044 -8.095 -2.689 1.00 0.39 H new ATOM 0 HG13 VAL A 40 -2.063 -7.700 -0.954 1.00 0.39 H new ATOM 0 HG21 VAL A 40 -4.930 -8.632 -0.390 1.00 0.36 H new ATOM 0 HG22 VAL A 40 -4.204 -7.107 0.173 1.00 0.36 H new ATOM 0 HG23 VAL A 40 -5.723 -7.080 -0.752 1.00 0.36 H new ATOM 612 N GLU A 41 -4.092 -5.659 -4.648 1.00 0.41 N ATOM 613 CA GLU A 41 -3.631 -5.500 -6.055 1.00 0.51 C ATOM 614 C GLU A 41 -2.789 -4.231 -6.151 1.00 0.51 C ATOM 615 O GLU A 41 -1.819 -4.167 -6.880 1.00 0.58 O ATOM 616 CB GLU A 41 -4.835 -5.384 -6.993 1.00 0.61 C ATOM 617 CG GLU A 41 -5.390 -6.780 -7.288 1.00 1.01 C ATOM 618 CD GLU A 41 -5.370 -7.028 -8.798 1.00 1.59 C ATOM 619 OE1 GLU A 41 -4.495 -6.489 -9.455 1.00 2.21 O ATOM 620 OE2 GLU A 41 -6.230 -7.753 -9.270 1.00 2.19 O ATOM 0 H GLU A 41 -5.100 -5.594 -4.508 1.00 0.41 H new ATOM 0 HA GLU A 41 -3.041 -6.368 -6.347 1.00 0.51 H new ATOM 0 HB2 GLU A 41 -5.606 -4.764 -6.537 1.00 0.61 H new ATOM 0 HB3 GLU A 41 -4.540 -4.895 -7.921 1.00 0.61 H new ATOM 0 HG2 GLU A 41 -4.794 -7.536 -6.777 1.00 1.01 H new ATOM 0 HG3 GLU A 41 -6.408 -6.866 -6.908 1.00 1.01 H new ATOM 627 N LEU A 42 -3.149 -3.219 -5.409 1.00 0.45 N ATOM 628 CA LEU A 42 -2.365 -1.956 -5.447 1.00 0.46 C ATOM 629 C LEU A 42 -1.024 -2.187 -4.737 1.00 0.43 C ATOM 630 O LEU A 42 -0.009 -1.626 -5.098 1.00 0.52 O ATOM 631 CB LEU A 42 -3.180 -0.825 -4.778 1.00 0.46 C ATOM 632 CG LEU A 42 -2.874 -0.710 -3.279 1.00 0.87 C ATOM 633 CD1 LEU A 42 -1.690 0.235 -3.071 1.00 1.15 C ATOM 634 CD2 LEU A 42 -4.092 -0.147 -2.560 1.00 1.39 C ATOM 0 H LEU A 42 -3.952 -3.214 -4.779 1.00 0.45 H new ATOM 0 HA LEU A 42 -2.163 -1.656 -6.475 1.00 0.46 H new ATOM 0 HB2 LEU A 42 -2.956 0.123 -5.268 1.00 0.46 H new ATOM 0 HB3 LEU A 42 -4.245 -1.013 -4.918 1.00 0.46 H new ATOM 0 HG LEU A 42 -2.631 -1.695 -2.881 1.00 0.87 H new ATOM 0 HD11 LEU A 42 -1.472 0.317 -2.006 1.00 1.15 H new ATOM 0 HD12 LEU A 42 -0.816 -0.157 -3.591 1.00 1.15 H new ATOM 0 HD13 LEU A 42 -1.937 1.220 -3.468 1.00 1.15 H new ATOM 0 HD21 LEU A 42 -3.879 -0.064 -1.494 1.00 1.39 H new ATOM 0 HD22 LEU A 42 -4.328 0.839 -2.961 1.00 1.39 H new ATOM 0 HD23 LEU A 42 -4.942 -0.812 -2.709 1.00 1.39 H new ATOM 646 N VAL A 43 -1.026 -3.011 -3.726 1.00 0.34 N ATOM 647 CA VAL A 43 0.229 -3.290 -2.979 1.00 0.35 C ATOM 648 C VAL A 43 1.149 -4.160 -3.844 1.00 0.41 C ATOM 649 O VAL A 43 2.345 -4.208 -3.638 1.00 0.46 O ATOM 650 CB VAL A 43 -0.110 -4.011 -1.669 1.00 0.32 C ATOM 651 CG1 VAL A 43 1.073 -3.915 -0.702 1.00 0.36 C ATOM 652 CG2 VAL A 43 -1.335 -3.350 -1.025 1.00 0.28 C ATOM 0 H VAL A 43 -1.850 -3.506 -3.384 1.00 0.34 H new ATOM 0 HA VAL A 43 0.740 -2.356 -2.746 1.00 0.35 H new ATOM 0 HB VAL A 43 -0.322 -5.058 -1.883 1.00 0.32 H new ATOM 0 HG11 VAL A 43 0.826 -4.429 0.227 1.00 0.36 H new ATOM 0 HG12 VAL A 43 1.950 -4.380 -1.152 1.00 0.36 H new ATOM 0 HG13 VAL A 43 1.286 -2.867 -0.491 1.00 0.36 H new ATOM 0 HG21 VAL A 43 -1.577 -3.862 -0.094 1.00 0.28 H new ATOM 0 HG22 VAL A 43 -1.116 -2.303 -0.817 1.00 0.28 H new ATOM 0 HG23 VAL A 43 -2.184 -3.415 -1.706 1.00 0.28 H new ATOM 662 N MET A 44 0.604 -4.832 -4.826 1.00 0.49 N ATOM 663 CA MET A 44 1.459 -5.671 -5.714 1.00 0.57 C ATOM 664 C MET A 44 2.190 -4.745 -6.681 1.00 0.55 C ATOM 665 O MET A 44 3.393 -4.811 -6.839 1.00 0.56 O ATOM 666 CB MET A 44 0.586 -6.657 -6.495 1.00 0.68 C ATOM 667 CG MET A 44 0.221 -7.839 -5.595 1.00 1.06 C ATOM 668 SD MET A 44 -0.272 -9.247 -6.619 1.00 1.46 S ATOM 669 CE MET A 44 1.352 -9.575 -7.347 1.00 1.81 C ATOM 0 H MET A 44 -0.391 -4.835 -5.049 1.00 0.49 H new ATOM 0 HA MET A 44 2.177 -6.239 -5.122 1.00 0.57 H new ATOM 0 HB2 MET A 44 -0.319 -6.160 -6.845 1.00 0.68 H new ATOM 0 HB3 MET A 44 1.118 -7.010 -7.378 1.00 0.68 H new ATOM 0 HG2 MET A 44 1.072 -8.110 -4.970 1.00 1.06 H new ATOM 0 HG3 MET A 44 -0.592 -7.561 -4.924 1.00 1.06 H new ATOM 0 HE1 MET A 44 1.605 -10.627 -7.212 1.00 1.81 H new ATOM 0 HE2 MET A 44 1.328 -9.341 -8.411 1.00 1.81 H new ATOM 0 HE3 MET A 44 2.103 -8.955 -6.857 1.00 1.81 H new ATOM 679 N GLU A 45 1.481 -3.839 -7.294 1.00 0.58 N ATOM 680 CA GLU A 45 2.154 -2.876 -8.203 1.00 0.59 C ATOM 681 C GLU A 45 3.160 -2.100 -7.359 1.00 0.51 C ATOM 682 O GLU A 45 4.171 -1.625 -7.838 1.00 0.52 O ATOM 683 CB GLU A 45 1.123 -1.914 -8.799 1.00 0.67 C ATOM 684 CG GLU A 45 0.611 -2.473 -10.127 1.00 0.96 C ATOM 685 CD GLU A 45 0.712 -1.395 -11.207 1.00 1.53 C ATOM 686 OE1 GLU A 45 0.629 -0.228 -10.861 1.00 2.10 O ATOM 687 OE2 GLU A 45 0.872 -1.754 -12.362 1.00 2.25 O ATOM 0 H GLU A 45 0.471 -3.725 -7.205 1.00 0.58 H new ATOM 0 HA GLU A 45 2.649 -3.394 -9.025 1.00 0.59 H new ATOM 0 HB2 GLU A 45 0.293 -1.778 -8.105 1.00 0.67 H new ATOM 0 HB3 GLU A 45 1.572 -0.933 -8.954 1.00 0.67 H new ATOM 0 HG2 GLU A 45 1.195 -3.347 -10.415 1.00 0.96 H new ATOM 0 HG3 GLU A 45 -0.423 -2.801 -10.021 1.00 0.96 H new ATOM 694 N LEU A 46 2.885 -1.998 -6.085 1.00 0.49 N ATOM 695 CA LEU A 46 3.802 -1.295 -5.167 1.00 0.49 C ATOM 696 C LEU A 46 5.087 -2.123 -5.049 1.00 0.51 C ATOM 697 O LEU A 46 6.184 -1.602 -5.102 1.00 0.55 O ATOM 698 CB LEU A 46 3.094 -1.150 -3.803 1.00 0.53 C ATOM 699 CG LEU A 46 4.097 -0.970 -2.657 1.00 0.73 C ATOM 700 CD1 LEU A 46 3.689 0.231 -1.809 1.00 1.49 C ATOM 701 CD2 LEU A 46 4.097 -2.224 -1.783 1.00 0.80 C ATOM 0 H LEU A 46 2.049 -2.381 -5.644 1.00 0.49 H new ATOM 0 HA LEU A 46 4.063 -0.301 -5.532 1.00 0.49 H new ATOM 0 HB2 LEU A 46 2.419 -0.295 -3.833 1.00 0.53 H new ATOM 0 HB3 LEU A 46 2.482 -2.032 -3.615 1.00 0.53 H new ATOM 0 HG LEU A 46 5.093 -0.807 -3.068 1.00 0.73 H new ATOM 0 HD11 LEU A 46 4.401 0.360 -0.994 1.00 1.49 H new ATOM 0 HD12 LEU A 46 3.680 1.128 -2.429 1.00 1.49 H new ATOM 0 HD13 LEU A 46 2.693 0.065 -1.398 1.00 1.49 H new ATOM 0 HD21 LEU A 46 4.809 -2.099 -0.967 1.00 0.80 H new ATOM 0 HD22 LEU A 46 3.099 -2.382 -1.373 1.00 0.80 H new ATOM 0 HD23 LEU A 46 4.382 -3.087 -2.385 1.00 0.80 H new ATOM 713 N GLU A 47 4.953 -3.411 -4.893 1.00 0.52 N ATOM 714 CA GLU A 47 6.159 -4.272 -4.774 1.00 0.59 C ATOM 715 C GLU A 47 7.005 -4.126 -6.044 1.00 0.63 C ATOM 716 O GLU A 47 8.201 -4.333 -6.036 1.00 0.72 O ATOM 717 CB GLU A 47 5.730 -5.737 -4.544 1.00 0.63 C ATOM 718 CG GLU A 47 5.269 -6.406 -5.847 1.00 0.80 C ATOM 719 CD GLU A 47 6.145 -7.629 -6.129 1.00 1.30 C ATOM 720 OE1 GLU A 47 6.046 -8.588 -5.383 1.00 1.94 O ATOM 721 OE2 GLU A 47 6.898 -7.585 -7.088 1.00 1.82 O ATOM 0 H GLU A 47 4.061 -3.903 -4.843 1.00 0.52 H new ATOM 0 HA GLU A 47 6.763 -3.963 -3.921 1.00 0.59 H new ATOM 0 HB2 GLU A 47 6.564 -6.298 -4.122 1.00 0.63 H new ATOM 0 HB3 GLU A 47 4.922 -5.769 -3.813 1.00 0.63 H new ATOM 0 HG2 GLU A 47 4.224 -6.705 -5.765 1.00 0.80 H new ATOM 0 HG3 GLU A 47 5.335 -5.699 -6.674 1.00 0.80 H new ATOM 728 N ASP A 48 6.385 -3.762 -7.136 1.00 0.61 N ATOM 729 CA ASP A 48 7.146 -3.595 -8.406 1.00 0.68 C ATOM 730 C ASP A 48 7.796 -2.208 -8.433 1.00 0.68 C ATOM 731 O ASP A 48 8.818 -2.005 -9.059 1.00 0.77 O ATOM 732 CB ASP A 48 6.192 -3.735 -9.594 1.00 0.71 C ATOM 733 CG ASP A 48 6.564 -4.978 -10.404 1.00 1.07 C ATOM 734 OD1 ASP A 48 7.450 -4.875 -11.236 1.00 1.68 O ATOM 735 OD2 ASP A 48 5.956 -6.011 -10.179 1.00 1.70 O ATOM 0 H ASP A 48 5.385 -3.574 -7.202 1.00 0.61 H new ATOM 0 HA ASP A 48 7.920 -4.360 -8.470 1.00 0.68 H new ATOM 0 HB2 ASP A 48 5.164 -3.812 -9.241 1.00 0.71 H new ATOM 0 HB3 ASP A 48 6.247 -2.847 -10.224 1.00 0.71 H new ATOM 740 N GLU A 49 7.213 -1.252 -7.760 1.00 0.62 N ATOM 741 CA GLU A 49 7.802 0.119 -7.752 1.00 0.64 C ATOM 742 C GLU A 49 9.142 0.095 -7.021 1.00 0.67 C ATOM 743 O GLU A 49 10.146 0.557 -7.526 1.00 0.73 O ATOM 744 CB GLU A 49 6.854 1.089 -7.036 1.00 0.60 C ATOM 745 CG GLU A 49 6.170 1.991 -8.065 1.00 0.73 C ATOM 746 CD GLU A 49 5.346 1.135 -9.027 1.00 1.80 C ATOM 747 OE1 GLU A 49 5.931 0.570 -9.936 1.00 2.46 O ATOM 748 OE2 GLU A 49 4.143 1.059 -8.840 1.00 2.54 O ATOM 0 H GLU A 49 6.357 -1.360 -7.217 1.00 0.62 H new ATOM 0 HA GLU A 49 7.950 0.449 -8.780 1.00 0.64 H new ATOM 0 HB2 GLU A 49 6.106 0.532 -6.471 1.00 0.60 H new ATOM 0 HB3 GLU A 49 7.409 1.694 -6.319 1.00 0.60 H new ATOM 0 HG2 GLU A 49 5.527 2.712 -7.561 1.00 0.73 H new ATOM 0 HG3 GLU A 49 6.917 2.561 -8.618 1.00 0.73 H new ATOM 755 N PHE A 50 9.164 -0.432 -5.832 1.00 0.63 N ATOM 756 CA PHE A 50 10.441 -0.479 -5.058 1.00 0.67 C ATOM 757 C PHE A 50 11.064 -1.877 -5.159 1.00 0.70 C ATOM 758 O PHE A 50 11.991 -2.201 -4.445 1.00 0.76 O ATOM 759 CB PHE A 50 10.178 -0.152 -3.579 1.00 0.64 C ATOM 760 CG PHE A 50 9.051 0.851 -3.455 1.00 0.60 C ATOM 761 CD1 PHE A 50 9.313 2.223 -3.550 1.00 1.31 C ATOM 762 CD2 PHE A 50 7.743 0.401 -3.246 1.00 1.23 C ATOM 763 CE1 PHE A 50 8.264 3.145 -3.434 1.00 1.27 C ATOM 764 CE2 PHE A 50 6.697 1.322 -3.132 1.00 1.25 C ATOM 765 CZ PHE A 50 6.954 2.693 -3.224 1.00 0.56 C ATOM 0 H PHE A 50 8.355 -0.834 -5.359 1.00 0.63 H new ATOM 0 HA PHE A 50 11.126 0.259 -5.476 1.00 0.67 H new ATOM 0 HB2 PHE A 50 9.924 -1.063 -3.038 1.00 0.64 H new ATOM 0 HB3 PHE A 50 11.083 0.249 -3.122 1.00 0.64 H new ATOM 0 HD1 PHE A 50 10.323 2.571 -3.713 1.00 1.31 H new ATOM 0 HD2 PHE A 50 7.541 -0.657 -3.173 1.00 1.23 H new ATOM 0 HE1 PHE A 50 8.465 4.204 -3.506 1.00 1.27 H new ATOM 0 HE2 PHE A 50 5.687 0.973 -2.972 1.00 1.25 H new ATOM 0 HZ PHE A 50 6.145 3.402 -3.133 1.00 0.56 H new ATOM 775 N ASP A 51 10.567 -2.710 -6.036 1.00 0.72 N ATOM 776 CA ASP A 51 11.141 -4.079 -6.167 1.00 0.76 C ATOM 777 C ASP A 51 11.055 -4.800 -4.820 1.00 0.74 C ATOM 778 O ASP A 51 12.001 -4.829 -4.059 1.00 0.80 O ATOM 779 CB ASP A 51 12.605 -3.980 -6.601 1.00 0.84 C ATOM 780 CG ASP A 51 12.699 -4.125 -8.120 1.00 1.18 C ATOM 781 OD1 ASP A 51 12.603 -3.116 -8.799 1.00 1.85 O ATOM 782 OD2 ASP A 51 12.863 -5.243 -8.580 1.00 1.68 O ATOM 0 H ASP A 51 9.791 -2.501 -6.664 1.00 0.72 H new ATOM 0 HA ASP A 51 10.578 -4.638 -6.914 1.00 0.76 H new ATOM 0 HB2 ASP A 51 13.023 -3.023 -6.290 1.00 0.84 H new ATOM 0 HB3 ASP A 51 13.193 -4.758 -6.114 1.00 0.84 H new ATOM 787 N MET A 52 9.926 -5.381 -4.521 1.00 0.75 N ATOM 788 CA MET A 52 9.776 -6.100 -3.224 1.00 0.77 C ATOM 789 C MET A 52 9.189 -7.490 -3.477 1.00 0.81 C ATOM 790 O MET A 52 8.891 -7.855 -4.597 1.00 0.96 O ATOM 791 CB MET A 52 8.836 -5.310 -2.311 1.00 0.79 C ATOM 792 CG MET A 52 9.638 -4.687 -1.164 1.00 0.87 C ATOM 793 SD MET A 52 9.104 -5.399 0.412 1.00 1.42 S ATOM 794 CE MET A 52 7.774 -4.220 0.750 1.00 0.79 C ATOM 0 H MET A 52 9.100 -5.389 -5.119 1.00 0.75 H new ATOM 0 HA MET A 52 10.751 -6.198 -2.747 1.00 0.77 H new ATOM 0 HB2 MET A 52 8.330 -4.530 -2.880 1.00 0.79 H new ATOM 0 HB3 MET A 52 8.062 -5.967 -1.913 1.00 0.79 H new ATOM 0 HG2 MET A 52 10.703 -4.866 -1.313 1.00 0.87 H new ATOM 0 HG3 MET A 52 9.495 -3.606 -1.153 1.00 0.87 H new ATOM 0 HE1 MET A 52 6.918 -4.748 1.170 1.00 0.79 H new ATOM 0 HE2 MET A 52 8.123 -3.472 1.461 1.00 0.79 H new ATOM 0 HE3 MET A 52 7.478 -3.729 -0.177 1.00 0.79 H new ATOM 804 N GLU A 53 9.019 -8.269 -2.444 1.00 0.83 N ATOM 805 CA GLU A 53 8.449 -9.634 -2.625 1.00 0.88 C ATOM 806 C GLU A 53 7.073 -9.701 -1.959 1.00 0.75 C ATOM 807 O GLU A 53 6.675 -10.722 -1.434 1.00 1.16 O ATOM 808 CB GLU A 53 9.379 -10.664 -1.981 1.00 1.11 C ATOM 809 CG GLU A 53 10.817 -10.410 -2.437 1.00 1.59 C ATOM 810 CD GLU A 53 11.667 -11.653 -2.170 1.00 2.23 C ATOM 811 OE1 GLU A 53 12.056 -11.847 -1.030 1.00 2.86 O ATOM 812 OE2 GLU A 53 11.914 -12.391 -3.110 1.00 2.66 O ATOM 0 H GLU A 53 9.250 -8.019 -1.482 1.00 0.83 H new ATOM 0 HA GLU A 53 8.350 -9.850 -3.689 1.00 0.88 H new ATOM 0 HB2 GLU A 53 9.314 -10.599 -0.895 1.00 1.11 H new ATOM 0 HB3 GLU A 53 9.071 -11.672 -2.259 1.00 1.11 H new ATOM 0 HG2 GLU A 53 10.835 -10.166 -3.499 1.00 1.59 H new ATOM 0 HG3 GLU A 53 11.231 -9.553 -1.906 1.00 1.59 H new ATOM 819 N ILE A 54 6.344 -8.619 -1.976 1.00 0.66 N ATOM 820 CA ILE A 54 4.995 -8.618 -1.343 1.00 0.55 C ATOM 821 C ILE A 54 4.059 -9.539 -2.125 1.00 0.67 C ATOM 822 O ILE A 54 3.737 -9.286 -3.269 1.00 1.56 O ATOM 823 CB ILE A 54 4.431 -7.197 -1.356 1.00 0.50 C ATOM 824 CG1 ILE A 54 5.379 -6.267 -0.599 1.00 0.56 C ATOM 825 CG2 ILE A 54 3.056 -7.179 -0.683 1.00 0.60 C ATOM 826 CD1 ILE A 54 4.865 -4.831 -0.698 1.00 0.63 C ATOM 0 H ILE A 54 6.624 -7.735 -2.401 1.00 0.66 H new ATOM 0 HA ILE A 54 5.078 -8.973 -0.316 1.00 0.55 H new ATOM 0 HB ILE A 54 4.332 -6.859 -2.387 1.00 0.50 H new ATOM 0 HG12 ILE A 54 5.446 -6.570 0.446 1.00 0.56 H new ATOM 0 HG13 ILE A 54 6.384 -6.335 -1.016 1.00 0.56 H new ATOM 0 HG21 ILE A 54 2.658 -6.164 -0.695 1.00 0.60 H new ATOM 0 HG22 ILE A 54 2.378 -7.841 -1.222 1.00 0.60 H new ATOM 0 HG23 ILE A 54 3.151 -7.519 0.348 1.00 0.60 H new ATOM 0 HD11 ILE A 54 5.539 -4.165 -0.159 1.00 0.63 H new ATOM 0 HD12 ILE A 54 4.820 -4.532 -1.745 1.00 0.63 H new ATOM 0 HD13 ILE A 54 3.869 -4.770 -0.260 1.00 0.63 H new ATOM 838 N SER A 55 3.612 -10.601 -1.516 1.00 0.75 N ATOM 839 CA SER A 55 2.690 -11.530 -2.223 1.00 0.77 C ATOM 840 C SER A 55 1.252 -11.225 -1.801 1.00 0.82 C ATOM 841 O SER A 55 1.012 -10.432 -0.913 1.00 1.54 O ATOM 842 CB SER A 55 3.037 -12.974 -1.859 1.00 0.90 C ATOM 843 OG SER A 55 3.508 -13.649 -3.019 1.00 1.56 O ATOM 0 H SER A 55 3.846 -10.865 -0.559 1.00 0.75 H new ATOM 0 HA SER A 55 2.792 -11.399 -3.300 1.00 0.77 H new ATOM 0 HB2 SER A 55 3.798 -12.992 -1.079 1.00 0.90 H new ATOM 0 HB3 SER A 55 2.159 -13.482 -1.460 1.00 0.90 H new ATOM 0 HG SER A 55 3.733 -14.575 -2.790 1.00 1.56 H new ATOM 849 N ASP A 56 0.292 -11.846 -2.428 1.00 0.77 N ATOM 850 CA ASP A 56 -1.127 -11.584 -2.058 1.00 0.74 C ATOM 851 C ASP A 56 -1.325 -11.844 -0.563 1.00 0.73 C ATOM 852 O ASP A 56 -2.253 -11.349 0.043 1.00 1.00 O ATOM 853 CB ASP A 56 -2.043 -12.510 -2.861 1.00 0.90 C ATOM 854 CG ASP A 56 -2.969 -11.672 -3.745 1.00 1.56 C ATOM 855 OD1 ASP A 56 -3.948 -11.161 -3.227 1.00 2.33 O ATOM 856 OD2 ASP A 56 -2.682 -11.555 -4.926 1.00 2.15 O ATOM 0 H ASP A 56 0.428 -12.522 -3.179 1.00 0.77 H new ATOM 0 HA ASP A 56 -1.372 -10.546 -2.281 1.00 0.74 H new ATOM 0 HB2 ASP A 56 -1.447 -13.184 -3.477 1.00 0.90 H new ATOM 0 HB3 ASP A 56 -2.632 -13.131 -2.186 1.00 0.90 H new ATOM 861 N GLU A 57 -0.462 -12.618 0.038 1.00 0.66 N ATOM 862 CA GLU A 57 -0.607 -12.907 1.492 1.00 0.70 C ATOM 863 C GLU A 57 -0.097 -11.718 2.310 1.00 0.59 C ATOM 864 O GLU A 57 -0.450 -11.548 3.460 1.00 0.65 O ATOM 865 CB GLU A 57 0.205 -14.154 1.846 1.00 0.82 C ATOM 866 CG GLU A 57 1.654 -13.966 1.392 1.00 0.74 C ATOM 867 CD GLU A 57 2.541 -15.013 2.066 1.00 1.01 C ATOM 868 OE1 GLU A 57 2.260 -16.190 1.907 1.00 1.65 O ATOM 869 OE2 GLU A 57 3.487 -14.621 2.730 1.00 1.45 O ATOM 0 H GLU A 57 0.336 -13.062 -0.416 1.00 0.66 H new ATOM 0 HA GLU A 57 -1.659 -13.077 1.722 1.00 0.70 H new ATOM 0 HB2 GLU A 57 0.170 -14.331 2.921 1.00 0.82 H new ATOM 0 HB3 GLU A 57 -0.227 -15.031 1.364 1.00 0.82 H new ATOM 0 HG2 GLU A 57 1.722 -14.060 0.308 1.00 0.74 H new ATOM 0 HG3 GLU A 57 1.999 -12.964 1.647 1.00 0.74 H new ATOM 876 N ASP A 58 0.735 -10.894 1.732 1.00 0.48 N ATOM 877 CA ASP A 58 1.266 -9.722 2.486 1.00 0.43 C ATOM 878 C ASP A 58 0.157 -8.688 2.683 1.00 0.40 C ATOM 879 O ASP A 58 -0.414 -8.577 3.744 1.00 0.45 O ATOM 880 CB ASP A 58 2.422 -9.090 1.708 1.00 0.42 C ATOM 881 CG ASP A 58 3.751 -9.511 2.338 1.00 0.79 C ATOM 882 OD1 ASP A 58 3.790 -10.573 2.936 1.00 1.45 O ATOM 883 OD2 ASP A 58 4.706 -8.762 2.213 1.00 1.46 O ATOM 0 H ASP A 58 1.069 -10.981 0.772 1.00 0.48 H new ATOM 0 HA ASP A 58 1.624 -10.056 3.460 1.00 0.43 H new ATOM 0 HB2 ASP A 58 2.386 -9.403 0.665 1.00 0.42 H new ATOM 0 HB3 ASP A 58 2.330 -8.004 1.718 1.00 0.42 H new ATOM 888 N ALA A 59 -0.149 -7.932 1.665 1.00 0.41 N ATOM 889 CA ALA A 59 -1.221 -6.889 1.775 1.00 0.43 C ATOM 890 C ALA A 59 -2.458 -7.440 2.503 1.00 0.49 C ATOM 891 O ALA A 59 -3.224 -6.695 3.082 1.00 0.53 O ATOM 892 CB ALA A 59 -1.624 -6.444 0.370 1.00 0.54 C ATOM 0 H ALA A 59 0.299 -7.989 0.751 1.00 0.41 H new ATOM 0 HA ALA A 59 -0.831 -6.048 2.348 1.00 0.43 H new ATOM 0 HB1 ALA A 59 -2.404 -5.685 0.438 1.00 0.54 H new ATOM 0 HB2 ALA A 59 -0.757 -6.028 -0.143 1.00 0.54 H new ATOM 0 HB3 ALA A 59 -2.000 -7.301 -0.189 1.00 0.54 H new ATOM 898 N GLU A 60 -2.670 -8.728 2.471 1.00 0.55 N ATOM 899 CA GLU A 60 -3.868 -9.300 3.154 1.00 0.68 C ATOM 900 C GLU A 60 -3.558 -9.603 4.624 1.00 0.70 C ATOM 901 O GLU A 60 -4.322 -9.271 5.508 1.00 0.80 O ATOM 902 CB GLU A 60 -4.285 -10.591 2.448 1.00 0.79 C ATOM 903 CG GLU A 60 -5.768 -10.515 2.079 1.00 1.03 C ATOM 904 CD GLU A 60 -6.450 -11.838 2.431 1.00 1.32 C ATOM 905 OE1 GLU A 60 -5.791 -12.862 2.349 1.00 1.83 O ATOM 906 OE2 GLU A 60 -7.620 -11.806 2.776 1.00 1.97 O ATOM 0 H GLU A 60 -2.069 -9.407 2.004 1.00 0.55 H new ATOM 0 HA GLU A 60 -4.678 -8.572 3.110 1.00 0.68 H new ATOM 0 HB2 GLU A 60 -3.683 -10.738 1.551 1.00 0.79 H new ATOM 0 HB3 GLU A 60 -4.104 -11.448 3.097 1.00 0.79 H new ATOM 0 HG2 GLU A 60 -6.245 -9.694 2.614 1.00 1.03 H new ATOM 0 HG3 GLU A 60 -5.879 -10.309 1.014 1.00 1.03 H new ATOM 913 N LYS A 61 -2.455 -10.243 4.893 1.00 0.65 N ATOM 914 CA LYS A 61 -2.114 -10.580 6.309 1.00 0.73 C ATOM 915 C LYS A 61 -1.365 -9.417 6.968 1.00 0.70 C ATOM 916 O LYS A 61 -1.291 -9.322 8.177 1.00 0.97 O ATOM 917 CB LYS A 61 -1.230 -11.828 6.336 1.00 0.81 C ATOM 918 CG LYS A 61 -1.407 -12.548 7.674 1.00 1.30 C ATOM 919 CD LYS A 61 -1.016 -14.018 7.519 1.00 1.75 C ATOM 920 CE LYS A 61 0.509 -14.139 7.498 1.00 2.14 C ATOM 921 NZ LYS A 61 0.913 -15.427 8.131 1.00 2.62 N ATOM 0 H LYS A 61 -1.774 -10.548 4.198 1.00 0.65 H new ATOM 0 HA LYS A 61 -3.037 -10.765 6.859 1.00 0.73 H new ATOM 0 HB2 LYS A 61 -1.496 -12.493 5.515 1.00 0.81 H new ATOM 0 HB3 LYS A 61 -0.185 -11.550 6.196 1.00 0.81 H new ATOM 0 HG2 LYS A 61 -0.789 -12.075 8.438 1.00 1.30 H new ATOM 0 HG3 LYS A 61 -2.442 -12.469 8.007 1.00 1.30 H new ATOM 0 HD2 LYS A 61 -1.427 -14.604 8.341 1.00 1.75 H new ATOM 0 HD3 LYS A 61 -1.437 -14.422 6.598 1.00 1.75 H new ATOM 0 HE2 LYS A 61 0.874 -14.095 6.472 1.00 2.14 H new ATOM 0 HE3 LYS A 61 0.959 -13.302 8.032 1.00 2.14 H new ATOM 0 HZ1 LYS A 61 1.950 -15.510 8.117 1.00 2.62 H new ATOM 0 HZ2 LYS A 61 0.577 -15.451 9.115 1.00 2.62 H new ATOM 0 HZ3 LYS A 61 0.495 -16.219 7.603 1.00 2.62 H new ATOM 935 N ILE A 62 -0.806 -8.537 6.187 1.00 0.57 N ATOM 936 CA ILE A 62 -0.058 -7.386 6.767 1.00 0.54 C ATOM 937 C ILE A 62 -0.962 -6.642 7.761 1.00 0.59 C ATOM 938 O ILE A 62 -2.163 -6.577 7.587 1.00 1.32 O ATOM 939 CB ILE A 62 0.397 -6.458 5.621 1.00 0.46 C ATOM 940 CG1 ILE A 62 1.569 -5.596 6.093 1.00 0.56 C ATOM 941 CG2 ILE A 62 -0.751 -5.549 5.150 1.00 0.67 C ATOM 942 CD1 ILE A 62 2.130 -4.818 4.903 1.00 0.60 C ATOM 0 H ILE A 62 -0.835 -8.565 5.168 1.00 0.57 H new ATOM 0 HA ILE A 62 0.824 -7.734 7.304 1.00 0.54 H new ATOM 0 HB ILE A 62 0.707 -7.081 4.782 1.00 0.46 H new ATOM 0 HG12 ILE A 62 1.240 -4.907 6.871 1.00 0.56 H new ATOM 0 HG13 ILE A 62 2.345 -6.224 6.531 1.00 0.56 H new ATOM 0 HG21 ILE A 62 -0.399 -4.907 4.342 1.00 0.67 H new ATOM 0 HG22 ILE A 62 -1.578 -6.163 4.792 1.00 0.67 H new ATOM 0 HG23 ILE A 62 -1.091 -4.932 5.982 1.00 0.67 H new ATOM 0 HD11 ILE A 62 2.966 -4.201 5.233 1.00 0.60 H new ATOM 0 HD12 ILE A 62 2.473 -5.517 4.141 1.00 0.60 H new ATOM 0 HD13 ILE A 62 1.351 -4.180 4.486 1.00 0.60 H new ATOM 954 N ALA A 63 -0.397 -6.086 8.801 1.00 0.80 N ATOM 955 CA ALA A 63 -1.231 -5.352 9.802 1.00 0.75 C ATOM 956 C ALA A 63 -2.146 -4.363 9.078 1.00 0.75 C ATOM 957 O ALA A 63 -3.285 -4.165 9.451 1.00 1.33 O ATOM 958 CB ALA A 63 -0.318 -4.593 10.767 1.00 0.77 C ATOM 0 H ALA A 63 0.603 -6.108 9.001 1.00 0.80 H new ATOM 0 HA ALA A 63 -1.838 -6.064 10.361 1.00 0.75 H new ATOM 0 HB1 ALA A 63 -0.925 -4.058 11.497 1.00 0.77 H new ATOM 0 HB2 ALA A 63 0.332 -5.299 11.284 1.00 0.77 H new ATOM 0 HB3 ALA A 63 0.290 -3.881 10.209 1.00 0.77 H new ATOM 964 N THR A 64 -1.652 -3.754 8.037 1.00 0.54 N ATOM 965 CA THR A 64 -2.473 -2.782 7.264 1.00 0.48 C ATOM 966 C THR A 64 -1.699 -2.346 6.020 1.00 0.41 C ATOM 967 O THR A 64 -0.488 -2.449 5.960 1.00 0.42 O ATOM 968 CB THR A 64 -2.769 -1.550 8.126 1.00 0.56 C ATOM 969 OG1 THR A 64 -1.747 -1.400 9.102 1.00 0.63 O ATOM 970 CG2 THR A 64 -4.118 -1.726 8.820 1.00 0.61 C ATOM 0 H THR A 64 -0.704 -3.890 7.685 1.00 0.54 H new ATOM 0 HA THR A 64 -3.411 -3.255 6.973 1.00 0.48 H new ATOM 0 HB THR A 64 -2.801 -0.662 7.494 1.00 0.56 H new ATOM 0 HG1 THR A 64 -1.934 -0.612 9.653 1.00 0.63 H new ATOM 0 HG21 THR A 64 -4.329 -0.850 9.433 1.00 0.61 H new ATOM 0 HG22 THR A 64 -4.901 -1.841 8.070 1.00 0.61 H new ATOM 0 HG23 THR A 64 -4.089 -2.613 9.453 1.00 0.61 H new ATOM 978 N VAL A 65 -2.390 -1.839 5.034 1.00 0.36 N ATOM 979 CA VAL A 65 -1.712 -1.363 3.791 1.00 0.31 C ATOM 980 C VAL A 65 -0.527 -0.472 4.188 1.00 0.36 C ATOM 981 O VAL A 65 0.546 -0.542 3.619 1.00 0.38 O ATOM 982 CB VAL A 65 -2.731 -0.558 2.979 1.00 0.30 C ATOM 983 CG1 VAL A 65 -2.031 0.276 1.901 1.00 0.37 C ATOM 984 CG2 VAL A 65 -3.717 -1.523 2.315 1.00 0.27 C ATOM 0 H VAL A 65 -3.404 -1.733 5.036 1.00 0.36 H new ATOM 0 HA VAL A 65 -1.344 -2.199 3.196 1.00 0.31 H new ATOM 0 HB VAL A 65 -3.260 0.118 3.650 1.00 0.30 H new ATOM 0 HG11 VAL A 65 -2.774 0.839 1.337 1.00 0.37 H new ATOM 0 HG12 VAL A 65 -1.333 0.968 2.372 1.00 0.37 H new ATOM 0 HG13 VAL A 65 -1.487 -0.385 1.226 1.00 0.37 H new ATOM 0 HG21 VAL A 65 -4.446 -0.957 1.735 1.00 0.27 H new ATOM 0 HG22 VAL A 65 -3.175 -2.200 1.655 1.00 0.27 H new ATOM 0 HG23 VAL A 65 -4.233 -2.100 3.082 1.00 0.27 H new ATOM 994 N GLY A 66 -0.722 0.356 5.177 1.00 0.41 N ATOM 995 CA GLY A 66 0.379 1.244 5.634 1.00 0.48 C ATOM 996 C GLY A 66 1.573 0.381 6.023 1.00 0.48 C ATOM 997 O GLY A 66 2.693 0.644 5.633 1.00 0.50 O ATOM 0 H GLY A 66 -1.599 0.455 5.688 1.00 0.41 H new ATOM 0 HA2 GLY A 66 0.657 1.939 4.842 1.00 0.48 H new ATOM 0 HA3 GLY A 66 0.053 1.843 6.484 1.00 0.48 H new ATOM 1001 N ASP A 67 1.342 -0.670 6.771 1.00 0.48 N ATOM 1002 CA ASP A 67 2.471 -1.565 7.156 1.00 0.50 C ATOM 1003 C ASP A 67 3.198 -1.973 5.878 1.00 0.47 C ATOM 1004 O ASP A 67 4.399 -2.154 5.858 1.00 0.51 O ATOM 1005 CB ASP A 67 1.930 -2.806 7.866 1.00 0.51 C ATOM 1006 CG ASP A 67 1.976 -2.588 9.380 1.00 1.01 C ATOM 1007 OD1 ASP A 67 1.222 -1.760 9.863 1.00 1.78 O ATOM 1008 OD2 ASP A 67 2.765 -3.253 10.031 1.00 1.56 O ATOM 0 H ASP A 67 0.427 -0.943 7.128 1.00 0.48 H new ATOM 0 HA ASP A 67 3.152 -1.051 7.834 1.00 0.50 H new ATOM 0 HB2 ASP A 67 0.907 -3.003 7.547 1.00 0.51 H new ATOM 0 HB3 ASP A 67 2.522 -3.680 7.595 1.00 0.51 H new ATOM 1013 N ALA A 68 2.469 -2.080 4.799 1.00 0.42 N ATOM 1014 CA ALA A 68 3.108 -2.431 3.504 1.00 0.41 C ATOM 1015 C ALA A 68 4.102 -1.322 3.182 1.00 0.45 C ATOM 1016 O ALA A 68 5.221 -1.563 2.769 1.00 0.49 O ATOM 1017 CB ALA A 68 2.041 -2.512 2.409 1.00 0.37 C ATOM 0 H ALA A 68 1.459 -1.939 4.762 1.00 0.42 H new ATOM 0 HA ALA A 68 3.611 -3.396 3.562 1.00 0.41 H new ATOM 0 HB1 ALA A 68 2.512 -2.769 1.460 1.00 0.37 H new ATOM 0 HB2 ALA A 68 1.309 -3.276 2.670 1.00 0.37 H new ATOM 0 HB3 ALA A 68 1.541 -1.548 2.316 1.00 0.37 H new ATOM 1023 N VAL A 69 3.703 -0.101 3.412 1.00 0.45 N ATOM 1024 CA VAL A 69 4.620 1.040 3.169 1.00 0.50 C ATOM 1025 C VAL A 69 5.814 0.870 4.119 1.00 0.56 C ATOM 1026 O VAL A 69 6.964 0.971 3.730 1.00 0.62 O ATOM 1027 CB VAL A 69 3.841 2.363 3.403 1.00 0.51 C ATOM 1028 CG1 VAL A 69 4.347 3.137 4.631 1.00 0.55 C ATOM 1029 CG2 VAL A 69 3.978 3.247 2.162 1.00 0.56 C ATOM 0 H VAL A 69 2.778 0.153 3.759 1.00 0.45 H new ATOM 0 HA VAL A 69 4.995 1.070 2.146 1.00 0.50 H new ATOM 0 HB VAL A 69 2.799 2.103 3.588 1.00 0.51 H new ATOM 0 HG11 VAL A 69 3.768 4.053 4.748 1.00 0.55 H new ATOM 0 HG12 VAL A 69 4.234 2.520 5.522 1.00 0.55 H new ATOM 0 HG13 VAL A 69 5.399 3.388 4.495 1.00 0.55 H new ATOM 0 HG21 VAL A 69 3.434 4.179 2.317 1.00 0.56 H new ATOM 0 HG22 VAL A 69 5.031 3.467 1.986 1.00 0.56 H new ATOM 0 HG23 VAL A 69 3.567 2.726 1.297 1.00 0.56 H new ATOM 1039 N ASN A 70 5.534 0.571 5.358 1.00 0.57 N ATOM 1040 CA ASN A 70 6.629 0.347 6.338 1.00 0.64 C ATOM 1041 C ASN A 70 7.446 -0.857 5.866 1.00 0.64 C ATOM 1042 O ASN A 70 8.623 -0.978 6.145 1.00 0.71 O ATOM 1043 CB ASN A 70 6.031 0.053 7.716 1.00 0.67 C ATOM 1044 CG ASN A 70 6.539 1.086 8.723 1.00 1.01 C ATOM 1045 OD1 ASN A 70 5.774 1.617 9.504 1.00 1.73 O ATOM 1046 ND2 ASN A 70 7.806 1.396 8.738 1.00 1.38 N ATOM 0 H ASN A 70 4.591 0.472 5.733 1.00 0.57 H new ATOM 0 HA ASN A 70 7.262 1.231 6.410 1.00 0.64 H new ATOM 0 HB2 ASN A 70 4.943 0.083 7.666 1.00 0.67 H new ATOM 0 HB3 ASN A 70 6.308 -0.951 8.038 1.00 0.67 H new ATOM 0 HD21 ASN A 70 8.155 2.084 9.405 1.00 1.38 H new ATOM 0 HD22 ASN A 70 8.448 0.950 8.082 1.00 1.38 H new ATOM 1053 N TYR A 71 6.818 -1.747 5.141 1.00 0.60 N ATOM 1054 CA TYR A 71 7.529 -2.950 4.629 1.00 0.62 C ATOM 1055 C TYR A 71 8.618 -2.519 3.646 1.00 0.66 C ATOM 1056 O TYR A 71 9.677 -3.110 3.577 1.00 0.74 O ATOM 1057 CB TYR A 71 6.523 -3.851 3.906 1.00 0.59 C ATOM 1058 CG TYR A 71 6.898 -5.299 4.100 1.00 0.61 C ATOM 1059 CD1 TYR A 71 8.096 -5.789 3.568 1.00 1.36 C ATOM 1060 CD2 TYR A 71 6.046 -6.153 4.811 1.00 1.33 C ATOM 1061 CE1 TYR A 71 8.443 -7.133 3.747 1.00 1.39 C ATOM 1062 CE2 TYR A 71 6.393 -7.497 4.990 1.00 1.38 C ATOM 1063 CZ TYR A 71 7.592 -7.987 4.459 1.00 0.77 C ATOM 1064 OH TYR A 71 7.934 -9.313 4.636 1.00 0.90 O ATOM 0 H TYR A 71 5.833 -1.688 4.881 1.00 0.60 H new ATOM 0 HA TYR A 71 7.984 -3.491 5.459 1.00 0.62 H new ATOM 0 HB2 TYR A 71 5.519 -3.672 4.291 1.00 0.59 H new ATOM 0 HB3 TYR A 71 6.505 -3.610 2.843 1.00 0.59 H new ATOM 0 HD1 TYR A 71 8.753 -5.130 3.019 1.00 1.36 H new ATOM 0 HD2 TYR A 71 5.121 -5.775 5.221 1.00 1.33 H new ATOM 0 HE1 TYR A 71 9.367 -7.511 3.336 1.00 1.39 H new ATOM 0 HE2 TYR A 71 5.736 -8.156 5.538 1.00 1.38 H new ATOM 0 HH TYR A 71 7.235 -9.765 5.153 1.00 0.90 H new ATOM 1074 N ILE A 72 8.361 -1.496 2.878 1.00 0.64 N ATOM 1075 CA ILE A 72 9.378 -1.030 1.889 1.00 0.70 C ATOM 1076 C ILE A 72 10.536 -0.355 2.617 1.00 0.77 C ATOM 1077 O ILE A 72 11.691 -0.567 2.304 1.00 0.86 O ATOM 1078 CB ILE A 72 8.753 -0.013 0.930 1.00 0.67 C ATOM 1079 CG1 ILE A 72 7.417 -0.533 0.403 1.00 0.65 C ATOM 1080 CG2 ILE A 72 9.699 0.228 -0.249 1.00 0.76 C ATOM 1081 CD1 ILE A 72 6.447 0.637 0.268 1.00 0.63 C ATOM 0 H ILE A 72 7.492 -0.962 2.891 1.00 0.64 H new ATOM 0 HA ILE A 72 9.737 -1.894 1.331 1.00 0.70 H new ATOM 0 HB ILE A 72 8.586 0.920 1.468 1.00 0.67 H new ATOM 0 HG12 ILE A 72 7.557 -1.020 -0.562 1.00 0.65 H new ATOM 0 HG13 ILE A 72 7.011 -1.283 1.082 1.00 0.65 H new ATOM 0 HG21 ILE A 72 9.253 0.952 -0.931 1.00 0.76 H new ATOM 0 HG22 ILE A 72 10.649 0.614 0.120 1.00 0.76 H new ATOM 0 HG23 ILE A 72 9.869 -0.710 -0.777 1.00 0.76 H new ATOM 0 HD11 ILE A 72 5.490 0.275 -0.108 1.00 0.63 H new ATOM 0 HD12 ILE A 72 6.301 1.103 1.242 1.00 0.63 H new ATOM 0 HD13 ILE A 72 6.856 1.370 -0.427 1.00 0.63 H new ATOM 1093 N GLN A 73 10.235 0.467 3.579 1.00 0.76 N ATOM 1094 CA GLN A 73 11.332 1.171 4.317 1.00 0.85 C ATOM 1095 C GLN A 73 12.217 0.129 5.002 1.00 0.92 C ATOM 1096 O GLN A 73 13.399 0.333 5.193 1.00 1.03 O ATOM 1097 CB GLN A 73 10.789 2.142 5.389 1.00 0.88 C ATOM 1098 CG GLN A 73 9.338 2.558 5.107 1.00 1.08 C ATOM 1099 CD GLN A 73 9.185 3.028 3.659 1.00 1.11 C ATOM 1100 OE1 GLN A 73 10.158 3.203 2.953 1.00 2.07 O ATOM 1101 NE2 GLN A 73 7.986 3.238 3.187 1.00 0.83 N ATOM 0 H GLN A 73 9.288 0.685 3.889 1.00 0.76 H new ATOM 0 HA GLN A 73 11.897 1.756 3.591 1.00 0.85 H new ATOM 0 HB2 GLN A 73 10.846 1.669 6.369 1.00 0.88 H new ATOM 0 HB3 GLN A 73 11.420 3.030 5.427 1.00 0.88 H new ATOM 0 HG2 GLN A 73 8.670 1.718 5.295 1.00 1.08 H new ATOM 0 HG3 GLN A 73 9.044 3.357 5.788 1.00 1.08 H new ATOM 0 HE21 GLN A 73 7.171 3.090 3.782 1.00 0.83 H new ATOM 0 HE22 GLN A 73 7.865 3.550 2.223 1.00 0.83 H new ATOM 1110 N ASN A 74 11.654 -0.988 5.374 1.00 0.90 N ATOM 1111 CA ASN A 74 12.463 -2.044 6.046 1.00 1.01 C ATOM 1112 C ASN A 74 13.479 -2.616 5.054 1.00 1.06 C ATOM 1113 O ASN A 74 14.494 -3.163 5.438 1.00 1.18 O ATOM 1114 CB ASN A 74 11.540 -3.162 6.533 1.00 1.08 C ATOM 1115 CG ASN A 74 11.703 -3.336 8.044 1.00 1.31 C ATOM 1116 OD1 ASN A 74 11.348 -2.462 8.810 1.00 1.90 O ATOM 1117 ND2 ASN A 74 12.230 -4.436 8.509 1.00 1.80 N ATOM 0 H ASN A 74 10.668 -1.215 5.242 1.00 0.90 H new ATOM 0 HA ASN A 74 12.989 -1.612 6.897 1.00 1.01 H new ATOM 0 HB2 ASN A 74 10.504 -2.923 6.293 1.00 1.08 H new ATOM 0 HB3 ASN A 74 11.779 -4.094 6.021 1.00 1.08 H new ATOM 0 HD21 ASN A 74 12.344 -4.562 9.515 1.00 1.80 H new ATOM 0 HD22 ASN A 74 12.528 -5.170 7.867 1.00 1.80 H new ATOM 1124 N GLN A 75 13.216 -2.493 3.782 1.00 1.08 N ATOM 1125 CA GLN A 75 14.169 -3.029 2.771 1.00 1.22 C ATOM 1126 C GLN A 75 15.182 -1.943 2.404 1.00 1.23 C ATOM 1127 O GLN A 75 16.286 -2.226 1.984 1.00 1.40 O ATOM 1128 CB GLN A 75 13.399 -3.456 1.520 1.00 1.31 C ATOM 1129 CG GLN A 75 12.566 -4.700 1.835 1.00 1.54 C ATOM 1130 CD GLN A 75 13.222 -5.927 1.200 1.00 1.98 C ATOM 1131 OE1 GLN A 75 13.372 -6.949 1.839 1.00 2.43 O ATOM 1132 NE2 GLN A 75 13.622 -5.869 -0.041 1.00 2.55 N ATOM 0 H GLN A 75 12.383 -2.045 3.400 1.00 1.08 H new ATOM 0 HA GLN A 75 14.693 -3.891 3.184 1.00 1.22 H new ATOM 0 HB2 GLN A 75 12.751 -2.646 1.185 1.00 1.31 H new ATOM 0 HB3 GLN A 75 14.093 -3.666 0.706 1.00 1.31 H new ATOM 0 HG2 GLN A 75 12.487 -4.834 2.914 1.00 1.54 H new ATOM 0 HG3 GLN A 75 11.552 -4.578 1.454 1.00 1.54 H new ATOM 0 HE21 GLN A 75 13.496 -5.011 -0.578 1.00 2.55 H new ATOM 0 HE22 GLN A 75 14.060 -6.682 -0.474 1.00 2.55 H new ATOM 1141 N GLN A 76 14.815 -0.700 2.563 1.00 1.14 N ATOM 1142 CA GLN A 76 15.757 0.403 2.227 1.00 1.25 C ATOM 1143 C GLN A 76 16.763 0.577 3.366 1.00 1.67 C ATOM 1144 O GLN A 76 16.522 0.032 4.431 1.00 2.01 O ATOM 1145 CB GLN A 76 14.974 1.704 2.037 1.00 1.23 C ATOM 1146 CG GLN A 76 14.091 1.590 0.793 1.00 1.15 C ATOM 1147 CD GLN A 76 14.345 2.786 -0.126 1.00 1.58 C ATOM 1148 OE1 GLN A 76 14.865 3.797 0.304 1.00 2.23 O ATOM 1149 NE2 GLN A 76 14.000 2.713 -1.382 1.00 1.97 N ATOM 1150 OXT GLN A 76 17.757 1.252 3.155 1.00 2.36 O ATOM 0 H GLN A 76 13.904 -0.402 2.911 1.00 1.14 H new ATOM 0 HA GLN A 76 16.287 0.160 1.306 1.00 1.25 H new ATOM 0 HB2 GLN A 76 14.360 1.903 2.915 1.00 1.23 H new ATOM 0 HB3 GLN A 76 15.662 2.543 1.932 1.00 1.23 H new ATOM 0 HG2 GLN A 76 14.306 0.661 0.266 1.00 1.15 H new ATOM 0 HG3 GLN A 76 13.040 1.557 1.082 1.00 1.15 H new ATOM 0 HE21 GLN A 76 13.564 1.864 -1.743 1.00 1.97 H new ATOM 0 HE22 GLN A 76 14.167 3.504 -2.003 1.00 1.97 H new TER 1159 GLN A 76 END