USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 440 hydrogens (0 hets) HEADER BLOOD CLOTTING 28-AUG-01 1JV9 TITLE NMR STRUCTURE OF BPTI MUTANT G37A COMPND MOL_ID: 1; COMPND 2 MOLECULE: TRYPSIN INHIBITOR; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; SOURCE 3 ORGANISM_COMMON: CATTLE; SOURCE 4 ORGANISM_TAXID: 9913; SOURCE 5 ORGAN: PANCREAS; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HB101; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 0 EXPRESSION_SYSTEM_PLASMID: PTI103 KEYWDS BPTI, G37A MUTANT, CONFORMATIONAL STRAIN, MINIMIZED AVERAGE KEYWDS 2 STRUCTURE, BLOOD CLOTTING EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR J.L.BATTISTE,R.LI,C.WOODWARD REVDAT 3 24-FEB-09 1JV9 1 VERSN REVDAT 2 27-FEB-02 1JV9 1 JRNL REMARK REVDAT 1 12-SEP-01 1JV9 0 JRNL AUTH J.L.BATTISTE,R.LI,C.WOODWARD JRNL TITL A HIGHLY DESTABILIZING MUTATION, G37A, OF THE JRNL TITL 2 BOVINE PANCREATIC TRYPSIN INHIBITOR RETAINS THE JRNL TITL 3 AVERAGE NATIVE CONFORMATION BUT GREATLY INCREASES JRNL TITL 4 LOCAL FLEXIBILITY JRNL REF BIOCHEMISTRY V. 41 2237 2002 JRNL REFN ISSN 0006-2960 JRNL PMID 11841215 JRNL DOI 10.1021/BI011693E REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH R.LI,J.L.BATTISTE,C.WOODWARD REMARK 1 TITL NATIVE-LIKE INTERACTIONS FAVORED IN THE UNFOLDED REMARK 1 TITL 2 BOVINE PANCREATIC TRYPSIN INHIBITOR HAVE DIFFERENT REMARK 1 TITL 3 ROLES IN FOLDING. REMARK 1 REF BIOCHEMISTRY V. 41 2246 2002 REMARK 1 REFN ISSN 0006-2960 REMARK 1 DOI 10.1021/BI0116947 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.851 REMARK 3 AUTHORS : BRUNGER, A. T. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: STANDARD STRUCTURE CALCULATION WITH REMARK 3 DISTANCE/TORISON RESTRAINTS IN XPLOR. REFINED USING CHEMICAL REMARK 3 SHIFTS DIRECTLY IN THE TARGET FUNCTION. 926 TOTAL RESTRAINTS: REMARK 3 570 DISTANCE, 115 TORISON, 241 CHEMICAL SHIFT REMARK 4 REMARK 4 1JV9 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 29-AUG-01. REMARK 100 THE RCSB ID CODE IS RCSB014222. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298; 283 REMARK 210 PH : 4.6; 4.6 REMARK 210 IONIC STRENGTH : 30 MM ESTIMATED FROM PROTEIN REMARK 210 ALONE; 30 MM ESTIMATED FROM REMARK 210 PROTEIN ALONE REMARK 210 PRESSURE : AMBIENT; AMBIENT REMARK 210 SAMPLE CONTENTS : 5 MM G37A BPTI, PH 4.6 WITH REMARK 210 HCL; 5 MM G37A BPTI, PH 4.6 REMARK 210 WITH DCL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ, 600 MHZ, 800 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : VNMR 6.1B, NMRPIPE 1.7, XEASY REMARK 210 1.2, X-PLOR 3.851 REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: 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 PRO A 13 -117.32 -73.30 REMARK 500 CYS A 14 -179.93 52.34 REMARK 500 LEU A 29 -143.90 -138.30 REMARK 500 LYS A 41 -166.09 -117.01 REMARK 500 ASN A 43 54.23 -92.37 REMARK 500 ASN A 44 81.64 -159.29 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 1 0.27 SIDE_CHAIN REMARK 500 ARG A 17 0.20 SIDE_CHAIN REMARK 500 ARG A 20 0.21 SIDE_CHAIN REMARK 500 ARG A 39 0.32 SIDE_CHAIN REMARK 500 ARG A 42 0.28 SIDE_CHAIN REMARK 500 ARG A 53 0.30 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1JV8 RELATED DB: PDB REMARK 900 1JV8 IS THE ENSEMBLE OF STRUCTURES FROM WHICH MINIMIZED REMARK 900 AVERAGE IS CALCULATED DBREF 1JV9 A 1 58 UNP P00974 BPT1_BOVIN 1 58 SEQADV 1JV9 ALA A 37 UNP P00974 GLY 37 ENGINEERED SEQRES 1 A 58 ARG PRO ASP PHE CYS LEU GLU PRO PRO TYR THR GLY PRO SEQRES 2 A 58 CYS LYS ALA ARG ILE ILE ARG TYR PHE TYR ASN ALA LYS SEQRES 3 A 58 ALA GLY LEU CYS GLN THR PHE VAL TYR GLY ALA CYS ARG SEQRES 4 A 58 ALA LYS ARG ASN ASN PHE LYS SER ALA GLU ASP CYS MET SEQRES 5 A 58 ARG THR CYS GLY GLY ALA HELIX 1 1 SER A 47 GLY A 56 1 10 SHEET 1 A 2 ILE A 18 TYR A 23 0 SHEET 2 A 2 CYS A 30 TYR A 35 -1 O GLN A 31 N PHE A 22 SSBOND *** CYS A 5 CYS A 55 1555 1555 2.02 SSBOND *** CYS A 14 CYS A 38 1555 1555 2.02 SSBOND *** CYS A 30 CYS A 51 1555 1555 2.02 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ 146:sc= 0.0301 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -11:sc= 1.14 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.41 K(o=-1.4,f=-13!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.858 K(o=-0.86,f=-2.3!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0609 USER MOD Single : A 35 TYR OH : rot 130:sc= -4.92! USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 ASN : amide:sc= -3.6! C(o=-3.6!,f=-7.8!) USER MOD Single : A 44 ASN : amide:sc= -8.22! C(o=-8.2!,f=-21!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0.00909 USER MOD Single : A 52 MET CE :methyl -178:sc= -0.374 (180deg=-0.387) USER MOD Single : A 54 THR OG1 : rot 73:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 14.305 -4.779 5.672 1.00 1.19 N ATOM 2 CA ARG A 1 12.990 -4.285 5.166 1.00 1.10 C ATOM 3 C ARG A 1 11.948 -5.412 5.233 1.00 0.98 C ATOM 4 O ARG A 1 12.273 -6.568 5.058 1.00 0.98 O ATOM 5 CB ARG A 1 13.270 -3.850 3.717 1.00 1.16 C ATOM 6 CG ARG A 1 12.050 -4.104 2.818 1.00 1.23 C ATOM 7 CD ARG A 1 12.017 -3.065 1.694 1.00 1.14 C ATOM 8 NE ARG A 1 13.042 -3.523 0.716 1.00 1.35 N ATOM 9 CZ ARG A 1 14.303 -3.264 0.922 1.00 1.43 C ATOM 10 NH1 ARG A 1 14.701 -2.028 1.051 1.00 1.68 N ATOM 11 NH2 ARG A 1 15.165 -4.240 0.997 1.00 1.99 N ATOM 0 H1 ARG A 1 15.075 -4.319 5.145 1.00 1.19 H new ATOM 0 H2 ARG A 1 14.395 -4.553 6.683 1.00 1.19 H new ATOM 0 H3 ARG A 1 14.363 -5.809 5.541 1.00 1.19 H new ATOM 0 HA ARG A 1 12.585 -3.462 5.755 1.00 1.10 H new ATOM 0 HB2 ARG A 1 13.528 -2.791 3.695 1.00 1.16 H new ATOM 0 HB3 ARG A 1 14.131 -4.395 3.330 1.00 1.16 H new ATOM 0 HG2 ARG A 1 12.098 -5.108 2.397 1.00 1.23 H new ATOM 0 HG3 ARG A 1 11.134 -4.048 3.406 1.00 1.23 H new ATOM 0 HD2 ARG A 1 11.030 -3.011 1.235 1.00 1.14 H new ATOM 0 HD3 ARG A 1 12.248 -2.069 2.071 1.00 1.14 H new ATOM 0 HE ARG A 1 12.757 -4.040 -0.116 1.00 1.35 H new ATOM 0 HH11 ARG A 1 14.026 -1.266 0.991 1.00 1.68 H new ATOM 0 HH12 ARG A 1 15.687 -1.824 1.212 1.00 1.68 H new ATOM 0 HH21 ARG A 1 14.852 -5.205 0.894 1.00 1.99 H new ATOM 0 HH22 ARG A 1 16.152 -4.038 1.158 1.00 1.99 H new ATOM 27 N PRO A 2 10.718 -5.028 5.474 1.00 0.91 N ATOM 28 CA PRO A 2 9.610 -6.015 5.554 1.00 0.83 C ATOM 29 C PRO A 2 9.339 -6.634 4.189 1.00 0.78 C ATOM 30 O PRO A 2 9.787 -6.146 3.171 1.00 0.80 O ATOM 31 CB PRO A 2 8.416 -5.179 6.001 1.00 0.82 C ATOM 32 CG PRO A 2 8.749 -3.788 5.574 1.00 0.85 C ATOM 33 CD PRO A 2 10.241 -3.656 5.692 1.00 0.94 C ATOM 0 HA PRO A 2 9.831 -6.842 6.228 1.00 0.83 H new ATOM 0 HB2 PRO A 2 7.493 -5.526 5.536 1.00 0.82 H new ATOM 0 HB3 PRO A 2 8.272 -5.239 7.080 1.00 0.82 H new ATOM 0 HG2 PRO A 2 8.423 -3.607 4.550 1.00 0.85 H new ATOM 0 HG3 PRO A 2 8.243 -3.056 6.204 1.00 0.85 H new ATOM 0 HD2 PRO A 2 10.644 -2.967 4.950 1.00 0.94 H new ATOM 0 HD3 PRO A 2 10.536 -3.278 6.671 1.00 0.94 H new ATOM 41 N ASP A 3 8.599 -7.705 4.165 1.00 0.77 N ATOM 42 CA ASP A 3 8.283 -8.360 2.871 1.00 0.77 C ATOM 43 C ASP A 3 6.884 -7.950 2.408 1.00 0.64 C ATOM 44 O ASP A 3 6.562 -8.040 1.238 1.00 0.60 O ATOM 45 CB ASP A 3 8.340 -9.861 3.159 1.00 0.93 C ATOM 46 CG ASP A 3 9.157 -10.559 2.070 1.00 1.14 C ATOM 47 OD1 ASP A 3 10.335 -10.260 1.958 1.00 1.70 O ATOM 48 OD2 ASP A 3 8.591 -11.381 1.368 1.00 1.73 O ATOM 0 H ASP A 3 8.199 -8.155 4.988 1.00 0.77 H new ATOM 0 HA ASP A 3 8.977 -8.076 2.080 1.00 0.77 H new ATOM 0 HB2 ASP A 3 8.790 -10.038 4.136 1.00 0.93 H new ATOM 0 HB3 ASP A 3 7.332 -10.274 3.193 1.00 0.93 H new ATOM 53 N PHE A 4 6.044 -7.494 3.308 1.00 0.62 N ATOM 54 CA PHE A 4 4.670 -7.088 2.874 1.00 0.59 C ATOM 55 C PHE A 4 4.738 -5.858 1.972 1.00 0.49 C ATOM 56 O PHE A 4 3.812 -5.565 1.241 1.00 0.56 O ATOM 57 CB PHE A 4 3.861 -6.811 4.150 1.00 0.64 C ATOM 58 CG PHE A 4 4.413 -5.629 4.918 1.00 0.56 C ATOM 59 CD1 PHE A 4 4.177 -4.313 4.480 1.00 0.48 C ATOM 60 CD2 PHE A 4 5.135 -5.851 6.096 1.00 0.63 C ATOM 61 CE1 PHE A 4 4.666 -3.236 5.222 1.00 0.46 C ATOM 62 CE2 PHE A 4 5.627 -4.769 6.832 1.00 0.62 C ATOM 63 CZ PHE A 4 5.390 -3.462 6.396 1.00 0.50 C ATOM 0 H PHE A 4 6.244 -7.387 4.302 1.00 0.62 H new ATOM 0 HA PHE A 4 4.191 -7.874 2.291 1.00 0.59 H new ATOM 0 HB2 PHE A 4 2.821 -6.620 3.887 1.00 0.64 H new ATOM 0 HB3 PHE A 4 3.872 -7.696 4.787 1.00 0.64 H new ATOM 0 HD1 PHE A 4 3.619 -4.136 3.572 1.00 0.48 H new ATOM 0 HD2 PHE A 4 5.312 -6.860 6.437 1.00 0.63 H new ATOM 0 HE1 PHE A 4 4.484 -2.225 4.888 1.00 0.46 H new ATOM 0 HE2 PHE A 4 6.190 -4.943 7.737 1.00 0.62 H new ATOM 0 HZ PHE A 4 5.767 -2.626 6.967 1.00 0.50 H new ATOM 73 N CYS A 5 5.831 -5.146 1.998 1.00 0.45 N ATOM 74 CA CYS A 5 5.959 -3.948 1.124 1.00 0.49 C ATOM 75 C CYS A 5 6.436 -4.373 -0.264 1.00 0.46 C ATOM 76 O CYS A 5 6.194 -3.701 -1.248 1.00 0.51 O ATOM 77 CB CYS A 5 6.998 -3.063 1.807 1.00 0.62 C ATOM 78 SG CYS A 5 6.157 -1.698 2.645 1.00 1.27 S ATOM 0 H CYS A 5 6.640 -5.343 2.587 1.00 0.45 H new ATOM 0 HA CYS A 5 5.013 -3.423 0.992 1.00 0.49 H new ATOM 0 HB2 CYS A 5 7.575 -3.646 2.525 1.00 0.62 H new ATOM 0 HB3 CYS A 5 7.703 -2.675 1.072 1.00 0.62 H new ATOM 83 N LEU A 6 7.098 -5.494 -0.352 1.00 0.43 N ATOM 84 CA LEU A 6 7.584 -5.975 -1.678 1.00 0.43 C ATOM 85 C LEU A 6 6.410 -6.526 -2.485 1.00 0.42 C ATOM 86 O LEU A 6 6.425 -6.529 -3.701 1.00 0.45 O ATOM 87 CB LEU A 6 8.587 -7.091 -1.367 1.00 0.47 C ATOM 88 CG LEU A 6 9.625 -6.600 -0.352 1.00 0.53 C ATOM 89 CD1 LEU A 6 10.656 -7.702 -0.104 1.00 0.55 C ATOM 90 CD2 LEU A 6 10.336 -5.359 -0.898 1.00 0.64 C ATOM 0 H LEU A 6 7.324 -6.099 0.438 1.00 0.43 H new ATOM 0 HA LEU A 6 8.041 -5.178 -2.264 1.00 0.43 H new ATOM 0 HB2 LEU A 6 8.063 -7.961 -0.971 1.00 0.47 H new ATOM 0 HB3 LEU A 6 9.085 -7.408 -2.283 1.00 0.47 H new ATOM 0 HG LEU A 6 9.122 -6.349 0.582 1.00 0.53 H new ATOM 0 HD11 LEU A 6 11.395 -7.353 0.618 1.00 0.55 H new ATOM 0 HD12 LEU A 6 10.155 -8.587 0.288 1.00 0.55 H new ATOM 0 HD13 LEU A 6 11.154 -7.952 -1.041 1.00 0.55 H new ATOM 0 HD21 LEU A 6 11.073 -5.013 -0.173 1.00 0.64 H new ATOM 0 HD22 LEU A 6 10.837 -5.609 -1.834 1.00 0.64 H new ATOM 0 HD23 LEU A 6 9.605 -4.570 -1.077 1.00 0.64 H new ATOM 102 N GLU A 7 5.392 -6.990 -1.814 1.00 0.41 N ATOM 103 CA GLU A 7 4.208 -7.542 -2.534 1.00 0.43 C ATOM 104 C GLU A 7 3.370 -6.402 -3.122 1.00 0.38 C ATOM 105 O GLU A 7 3.536 -5.257 -2.748 1.00 0.38 O ATOM 106 CB GLU A 7 3.409 -8.296 -1.468 1.00 0.49 C ATOM 107 CG GLU A 7 3.953 -9.720 -1.326 1.00 0.73 C ATOM 108 CD GLU A 7 2.786 -10.708 -1.239 1.00 1.23 C ATOM 109 OE1 GLU A 7 2.081 -10.849 -2.226 1.00 1.93 O ATOM 110 OE2 GLU A 7 2.618 -11.305 -0.189 1.00 1.95 O ATOM 0 H GLU A 7 5.328 -7.011 -0.796 1.00 0.41 H new ATOM 0 HA GLU A 7 4.495 -8.190 -3.363 1.00 0.43 H new ATOM 0 HB2 GLU A 7 3.475 -7.774 -0.513 1.00 0.49 H new ATOM 0 HB3 GLU A 7 2.355 -8.325 -1.743 1.00 0.49 H new ATOM 0 HG2 GLU A 7 4.587 -9.965 -2.178 1.00 0.73 H new ATOM 0 HG3 GLU A 7 4.574 -9.796 -0.434 1.00 0.73 H new ATOM 117 N PRO A 8 2.492 -6.751 -4.027 1.00 0.39 N ATOM 118 CA PRO A 8 1.621 -5.735 -4.667 1.00 0.39 C ATOM 119 C PRO A 8 0.570 -5.234 -3.670 1.00 0.34 C ATOM 120 O PRO A 8 0.375 -5.828 -2.628 1.00 0.36 O ATOM 121 CB PRO A 8 0.963 -6.497 -5.814 1.00 0.46 C ATOM 122 CG PRO A 8 1.002 -7.932 -5.394 1.00 0.46 C ATOM 123 CD PRO A 8 2.228 -8.103 -4.536 1.00 0.44 C ATOM 0 HA PRO A 8 2.165 -4.854 -5.006 1.00 0.39 H new ATOM 0 HB2 PRO A 8 -0.061 -6.160 -5.976 1.00 0.46 H new ATOM 0 HB3 PRO A 8 1.501 -6.344 -6.750 1.00 0.46 H new ATOM 0 HG2 PRO A 8 0.102 -8.197 -4.839 1.00 0.46 H new ATOM 0 HG3 PRO A 8 1.044 -8.588 -6.264 1.00 0.46 H new ATOM 0 HD2 PRO A 8 2.053 -8.809 -3.724 1.00 0.44 H new ATOM 0 HD3 PRO A 8 3.070 -8.484 -5.113 1.00 0.44 H new ATOM 131 N PRO A 9 -0.082 -4.157 -4.026 1.00 0.31 N ATOM 132 CA PRO A 9 -1.128 -3.581 -3.145 1.00 0.30 C ATOM 133 C PRO A 9 -2.366 -4.484 -3.125 1.00 0.32 C ATOM 134 O PRO A 9 -2.457 -5.440 -3.869 1.00 0.47 O ATOM 135 CB PRO A 9 -1.435 -2.230 -3.784 1.00 0.31 C ATOM 136 CG PRO A 9 -1.039 -2.380 -5.218 1.00 0.32 C ATOM 137 CD PRO A 9 0.084 -3.383 -5.262 1.00 0.32 C ATOM 0 HA PRO A 9 -0.812 -3.485 -2.106 1.00 0.30 H new ATOM 0 HB2 PRO A 9 -2.492 -1.981 -3.691 1.00 0.31 H new ATOM 0 HB3 PRO A 9 -0.875 -1.429 -3.302 1.00 0.31 H new ATOM 0 HG2 PRO A 9 -1.883 -2.720 -5.818 1.00 0.32 H new ATOM 0 HG3 PRO A 9 -0.719 -1.424 -5.632 1.00 0.32 H new ATOM 0 HD2 PRO A 9 0.016 -4.020 -6.144 1.00 0.32 H new ATOM 0 HD3 PRO A 9 1.056 -2.892 -5.298 1.00 0.32 H new ATOM 145 N TYR A 10 -3.314 -4.191 -2.275 1.00 0.29 N ATOM 146 CA TYR A 10 -4.543 -5.038 -2.201 1.00 0.33 C ATOM 147 C TYR A 10 -5.797 -4.179 -2.311 1.00 0.26 C ATOM 148 O TYR A 10 -6.310 -3.679 -1.330 1.00 0.29 O ATOM 149 CB TYR A 10 -4.475 -5.707 -0.828 1.00 0.43 C ATOM 150 CG TYR A 10 -5.553 -6.760 -0.726 1.00 0.56 C ATOM 151 CD1 TYR A 10 -5.462 -7.931 -1.487 1.00 0.74 C ATOM 152 CD2 TYR A 10 -6.645 -6.564 0.129 1.00 0.64 C ATOM 153 CE1 TYR A 10 -6.463 -8.906 -1.394 1.00 0.89 C ATOM 154 CE2 TYR A 10 -7.645 -7.539 0.223 1.00 0.80 C ATOM 155 CZ TYR A 10 -7.554 -8.710 -0.540 1.00 0.89 C ATOM 156 OH TYR A 10 -8.540 -9.672 -0.448 1.00 1.07 O ATOM 0 H TYR A 10 -3.292 -3.402 -1.628 1.00 0.29 H new ATOM 0 HA TYR A 10 -4.589 -5.763 -3.014 1.00 0.33 H new ATOM 0 HB2 TYR A 10 -3.495 -6.160 -0.681 1.00 0.43 H new ATOM 0 HB3 TYR A 10 -4.604 -4.963 -0.042 1.00 0.43 H new ATOM 0 HD1 TYR A 10 -4.620 -8.083 -2.146 1.00 0.74 H new ATOM 0 HD2 TYR A 10 -6.715 -5.660 0.716 1.00 0.64 H new ATOM 0 HE1 TYR A 10 -6.393 -9.809 -1.982 1.00 0.89 H new ATOM 0 HE2 TYR A 10 -8.486 -7.388 0.883 1.00 0.80 H new ATOM 0 HH TYR A 10 -9.224 -9.380 0.190 1.00 1.07 H new ATOM 166 N THR A 11 -6.311 -4.036 -3.501 1.00 0.25 N ATOM 167 CA THR A 11 -7.555 -3.243 -3.684 1.00 0.25 C ATOM 168 C THR A 11 -8.680 -3.922 -2.899 1.00 0.27 C ATOM 169 O THR A 11 -9.663 -3.306 -2.536 1.00 0.34 O ATOM 170 CB THR A 11 -7.828 -3.266 -5.195 1.00 0.35 C ATOM 171 OG1 THR A 11 -7.069 -2.242 -5.822 1.00 0.43 O ATOM 172 CG2 THR A 11 -9.316 -3.028 -5.470 1.00 0.41 C ATOM 0 H THR A 11 -5.921 -4.435 -4.355 1.00 0.25 H new ATOM 0 HA THR A 11 -7.476 -2.217 -3.324 1.00 0.25 H new ATOM 0 HB THR A 11 -7.544 -4.241 -5.592 1.00 0.35 H new ATOM 0 HG1 THR A 11 -6.684 -1.655 -5.138 1.00 0.43 H new ATOM 0 HG21 THR A 11 -9.495 -3.047 -6.545 1.00 0.41 H new ATOM 0 HG22 THR A 11 -9.904 -3.810 -4.990 1.00 0.41 H new ATOM 0 HG23 THR A 11 -9.609 -2.057 -5.070 1.00 0.41 H new ATOM 180 N GLY A 12 -8.535 -5.198 -2.639 1.00 0.30 N ATOM 181 CA GLY A 12 -9.588 -5.933 -1.880 1.00 0.40 C ATOM 182 C GLY A 12 -10.922 -5.830 -2.625 1.00 0.43 C ATOM 183 O GLY A 12 -11.014 -5.164 -3.637 1.00 0.47 O ATOM 0 H GLY A 12 -7.732 -5.761 -2.921 1.00 0.30 H new ATOM 0 HA2 GLY A 12 -9.304 -6.979 -1.764 1.00 0.40 H new ATOM 0 HA3 GLY A 12 -9.686 -5.516 -0.878 1.00 0.40 H new ATOM 187 N PRO A 13 -11.920 -6.496 -2.100 1.00 0.58 N ATOM 188 CA PRO A 13 -13.259 -6.469 -2.735 1.00 0.70 C ATOM 189 C PRO A 13 -13.924 -5.099 -2.495 1.00 0.71 C ATOM 190 O PRO A 13 -13.420 -4.085 -2.935 1.00 1.66 O ATOM 191 CB PRO A 13 -14.002 -7.613 -2.040 1.00 0.99 C ATOM 192 CG PRO A 13 -13.325 -7.773 -0.717 1.00 1.05 C ATOM 193 CD PRO A 13 -11.896 -7.324 -0.886 1.00 0.81 C ATOM 0 HA PRO A 13 -13.245 -6.597 -3.817 1.00 0.70 H new ATOM 0 HB2 PRO A 13 -15.059 -7.378 -1.916 1.00 0.99 H new ATOM 0 HB3 PRO A 13 -13.946 -8.531 -2.625 1.00 0.99 H new ATOM 0 HG2 PRO A 13 -13.827 -7.178 0.046 1.00 1.05 H new ATOM 0 HG3 PRO A 13 -13.365 -8.811 -0.388 1.00 1.05 H new ATOM 0 HD2 PRO A 13 -11.553 -6.755 -0.022 1.00 0.81 H new ATOM 0 HD3 PRO A 13 -11.222 -8.173 -0.996 1.00 0.81 H new ATOM 201 N CYS A 14 -15.040 -5.049 -1.802 1.00 0.74 N ATOM 202 CA CYS A 14 -15.711 -3.736 -1.548 1.00 0.60 C ATOM 203 C CYS A 14 -15.921 -2.973 -2.862 1.00 0.56 C ATOM 204 O CYS A 14 -15.564 -3.440 -3.927 1.00 0.86 O ATOM 205 CB CYS A 14 -14.762 -2.971 -0.624 1.00 0.54 C ATOM 206 SG CYS A 14 -15.084 -3.447 1.092 1.00 0.69 S ATOM 0 H CYS A 14 -15.512 -5.860 -1.403 1.00 0.74 H new ATOM 0 HA CYS A 14 -16.697 -3.863 -1.101 1.00 0.60 H new ATOM 0 HB2 CYS A 14 -13.727 -3.189 -0.886 1.00 0.54 H new ATOM 0 HB3 CYS A 14 -14.902 -1.897 -0.748 1.00 0.54 H new ATOM 211 N LYS A 15 -16.498 -1.803 -2.793 1.00 0.47 N ATOM 212 CA LYS A 15 -16.731 -1.008 -4.034 1.00 0.61 C ATOM 213 C LYS A 15 -16.205 0.424 -3.863 1.00 0.56 C ATOM 214 O LYS A 15 -16.369 1.260 -4.729 1.00 0.80 O ATOM 215 CB LYS A 15 -18.250 -1.000 -4.224 1.00 0.84 C ATOM 216 CG LYS A 15 -18.712 -2.368 -4.732 1.00 1.49 C ATOM 217 CD LYS A 15 -20.214 -2.526 -4.481 1.00 2.02 C ATOM 218 CE LYS A 15 -20.832 -3.372 -5.598 1.00 2.49 C ATOM 219 NZ LYS A 15 -22.298 -3.115 -5.512 1.00 3.15 N ATOM 0 H LYS A 15 -16.818 -1.363 -1.930 1.00 0.47 H new ATOM 0 HA LYS A 15 -16.213 -1.433 -4.894 1.00 0.61 H new ATOM 0 HB2 LYS A 15 -18.743 -0.766 -3.281 1.00 0.84 H new ATOM 0 HB3 LYS A 15 -18.534 -0.223 -4.934 1.00 0.84 H new ATOM 0 HG2 LYS A 15 -18.499 -2.463 -5.797 1.00 1.49 H new ATOM 0 HG3 LYS A 15 -18.162 -3.161 -4.224 1.00 1.49 H new ATOM 0 HD2 LYS A 15 -20.384 -3.000 -3.514 1.00 2.02 H new ATOM 0 HD3 LYS A 15 -20.692 -1.547 -4.444 1.00 2.02 H new ATOM 0 HE2 LYS A 15 -20.438 -3.086 -6.573 1.00 2.49 H new ATOM 0 HE3 LYS A 15 -20.608 -4.430 -5.461 1.00 2.49 H new ATOM 0 HZ1 LYS A 15 -22.790 -3.661 -6.248 1.00 3.15 H new ATOM 0 HZ2 LYS A 15 -22.647 -3.403 -4.575 1.00 3.15 H new ATOM 0 HZ3 LYS A 15 -22.482 -2.101 -5.653 1.00 3.15 H new ATOM 233 N ALA A 16 -15.573 0.713 -2.753 1.00 0.42 N ATOM 234 CA ALA A 16 -15.040 2.090 -2.535 1.00 0.44 C ATOM 235 C ALA A 16 -13.828 2.333 -3.439 1.00 0.41 C ATOM 236 O ALA A 16 -13.279 1.414 -4.015 1.00 0.51 O ATOM 237 CB ALA A 16 -14.630 2.132 -1.061 1.00 0.55 C ATOM 0 H ALA A 16 -15.404 0.056 -1.991 1.00 0.42 H new ATOM 0 HA ALA A 16 -15.774 2.860 -2.772 1.00 0.44 H new ATOM 0 HB1 ALA A 16 -14.227 3.116 -0.823 1.00 0.55 H new ATOM 0 HB2 ALA A 16 -15.501 1.936 -0.435 1.00 0.55 H new ATOM 0 HB3 ALA A 16 -13.870 1.374 -0.873 1.00 0.55 H new ATOM 243 N ARG A 17 -13.410 3.563 -3.566 1.00 0.43 N ATOM 244 CA ARG A 17 -12.233 3.867 -4.429 1.00 0.52 C ATOM 245 C ARG A 17 -11.335 4.904 -3.751 1.00 0.45 C ATOM 246 O ARG A 17 -11.285 6.053 -4.147 1.00 0.61 O ATOM 247 CB ARG A 17 -12.825 4.428 -5.723 1.00 0.73 C ATOM 248 CG ARG A 17 -13.134 3.279 -6.686 1.00 1.32 C ATOM 249 CD ARG A 17 -14.288 3.678 -7.611 1.00 1.80 C ATOM 250 NE ARG A 17 -13.793 3.402 -8.989 1.00 2.06 N ATOM 251 CZ ARG A 17 -14.186 4.147 -9.989 1.00 2.58 C ATOM 252 NH1 ARG A 17 -15.424 4.560 -10.046 1.00 3.37 N ATOM 253 NH2 ARG A 17 -13.343 4.480 -10.928 1.00 2.83 N ATOM 0 H ARG A 17 -13.833 4.371 -3.109 1.00 0.43 H new ATOM 0 HA ARG A 17 -11.616 2.988 -4.613 1.00 0.52 H new ATOM 0 HB2 ARG A 17 -13.734 4.989 -5.506 1.00 0.73 H new ATOM 0 HB3 ARG A 17 -12.124 5.124 -6.184 1.00 0.73 H new ATOM 0 HG2 ARG A 17 -12.249 3.038 -7.275 1.00 1.32 H new ATOM 0 HG3 ARG A 17 -13.398 2.382 -6.125 1.00 1.32 H new ATOM 0 HD2 ARG A 17 -15.187 3.101 -7.392 1.00 1.80 H new ATOM 0 HD3 ARG A 17 -14.546 4.730 -7.488 1.00 1.80 H new ATOM 0 HE ARG A 17 -13.146 2.630 -9.153 1.00 2.06 H new ATOM 0 HH11 ARG A 17 -16.082 4.301 -9.311 1.00 3.37 H new ATOM 0 HH12 ARG A 17 -15.732 5.141 -10.825 1.00 3.37 H new ATOM 0 HH21 ARG A 17 -12.376 4.159 -10.882 1.00 2.83 H new ATOM 0 HH22 ARG A 17 -13.651 5.061 -11.707 1.00 2.83 H new ATOM 267 N ILE A 18 -10.628 4.505 -2.729 1.00 0.33 N ATOM 268 CA ILE A 18 -9.730 5.462 -2.018 1.00 0.30 C ATOM 269 C ILE A 18 -8.311 5.375 -2.588 1.00 0.28 C ATOM 270 O ILE A 18 -7.884 4.341 -3.063 1.00 0.30 O ATOM 271 CB ILE A 18 -9.751 5.013 -0.556 1.00 0.30 C ATOM 272 CG1 ILE A 18 -11.187 5.063 -0.026 1.00 0.38 C ATOM 273 CG2 ILE A 18 -8.864 5.942 0.281 1.00 0.40 C ATOM 274 CD1 ILE A 18 -11.254 4.389 1.348 1.00 0.73 C ATOM 0 H ILE A 18 -10.633 3.556 -2.354 1.00 0.33 H new ATOM 0 HA ILE A 18 -10.055 6.497 -2.130 1.00 0.30 H new ATOM 0 HB ILE A 18 -9.373 3.993 -0.486 1.00 0.30 H new ATOM 0 HG12 ILE A 18 -11.521 6.098 0.049 1.00 0.38 H new ATOM 0 HG13 ILE A 18 -11.859 4.561 -0.721 1.00 0.38 H new ATOM 0 HG21 ILE A 18 -8.881 5.620 1.322 1.00 0.40 H new ATOM 0 HG22 ILE A 18 -7.841 5.904 -0.094 1.00 0.40 H new ATOM 0 HG23 ILE A 18 -9.239 6.963 0.211 1.00 0.40 H new ATOM 0 HD11 ILE A 18 -12.277 4.426 1.722 1.00 0.73 H new ATOM 0 HD12 ILE A 18 -10.938 3.350 1.259 1.00 0.73 H new ATOM 0 HD13 ILE A 18 -10.595 4.911 2.042 1.00 0.73 H new ATOM 286 N ILE A 19 -7.580 6.456 -2.542 1.00 0.29 N ATOM 287 CA ILE A 19 -6.188 6.445 -3.079 1.00 0.29 C ATOM 288 C ILE A 19 -5.190 6.187 -1.945 1.00 0.26 C ATOM 289 O ILE A 19 -4.627 7.105 -1.381 1.00 0.32 O ATOM 290 CB ILE A 19 -5.982 7.840 -3.673 1.00 0.36 C ATOM 291 CG1 ILE A 19 -7.016 8.088 -4.778 1.00 0.50 C ATOM 292 CG2 ILE A 19 -4.572 7.951 -4.258 1.00 0.35 C ATOM 293 CD1 ILE A 19 -6.860 7.042 -5.886 1.00 0.62 C ATOM 0 H ILE A 19 -7.887 7.348 -2.155 1.00 0.29 H new ATOM 0 HA ILE A 19 -6.035 5.662 -3.821 1.00 0.29 H new ATOM 0 HB ILE A 19 -6.106 8.585 -2.887 1.00 0.36 H new ATOM 0 HG12 ILE A 19 -8.023 8.042 -4.362 1.00 0.50 H new ATOM 0 HG13 ILE A 19 -6.887 9.089 -5.190 1.00 0.50 H new ATOM 0 HG21 ILE A 19 -4.430 8.946 -4.680 1.00 0.35 H new ATOM 0 HG22 ILE A 19 -3.837 7.783 -3.471 1.00 0.35 H new ATOM 0 HG23 ILE A 19 -4.443 7.204 -5.041 1.00 0.35 H new ATOM 0 HD11 ILE A 19 -7.598 7.226 -6.666 1.00 0.62 H new ATOM 0 HD12 ILE A 19 -5.858 7.109 -6.311 1.00 0.62 H new ATOM 0 HD13 ILE A 19 -7.012 6.046 -5.470 1.00 0.62 H new ATOM 305 N ARG A 20 -4.970 4.943 -1.607 1.00 0.21 N ATOM 306 CA ARG A 20 -4.011 4.624 -0.509 1.00 0.21 C ATOM 307 C ARG A 20 -2.585 4.541 -1.060 1.00 0.18 C ATOM 308 O ARG A 20 -2.368 4.598 -2.255 1.00 0.18 O ATOM 309 CB ARG A 20 -4.460 3.265 0.023 1.00 0.25 C ATOM 310 CG ARG A 20 -5.578 3.463 1.051 1.00 0.30 C ATOM 311 CD ARG A 20 -4.994 4.056 2.337 1.00 0.31 C ATOM 312 NE ARG A 20 -5.900 5.185 2.688 1.00 0.60 N ATOM 313 CZ ARG A 20 -6.745 5.063 3.676 1.00 1.14 C ATOM 314 NH1 ARG A 20 -6.375 4.485 4.786 1.00 1.95 N ATOM 315 NH2 ARG A 20 -7.960 5.521 3.553 1.00 1.60 N ATOM 0 H ARG A 20 -5.413 4.135 -2.044 1.00 0.21 H new ATOM 0 HA ARG A 20 -4.006 5.386 0.270 1.00 0.21 H new ATOM 0 HB2 ARG A 20 -4.812 2.640 -0.797 1.00 0.25 H new ATOM 0 HB3 ARG A 20 -3.618 2.746 0.481 1.00 0.25 H new ATOM 0 HG2 ARG A 20 -6.343 4.126 0.648 1.00 0.30 H new ATOM 0 HG3 ARG A 20 -6.062 2.510 1.265 1.00 0.30 H new ATOM 0 HD2 ARG A 20 -4.961 3.314 3.134 1.00 0.31 H new ATOM 0 HD3 ARG A 20 -3.972 4.403 2.183 1.00 0.31 H new ATOM 0 HE ARG A 20 -5.860 6.054 2.156 1.00 0.60 H new ATOM 0 HH11 ARG A 20 -5.425 4.128 4.883 1.00 1.95 H new ATOM 0 HH12 ARG A 20 -7.036 4.391 5.557 1.00 1.95 H new ATOM 0 HH21 ARG A 20 -8.249 5.974 2.686 1.00 1.60 H new ATOM 0 HH22 ARG A 20 -8.621 5.426 4.324 1.00 1.60 H new ATOM 329 N TYR A 21 -1.611 4.408 -0.199 1.00 0.17 N ATOM 330 CA TYR A 21 -0.199 4.326 -0.675 1.00 0.16 C ATOM 331 C TYR A 21 0.381 2.934 -0.418 1.00 0.15 C ATOM 332 O TYR A 21 0.000 2.254 0.511 1.00 0.16 O ATOM 333 CB TYR A 21 0.563 5.364 0.152 1.00 0.20 C ATOM 334 CG TYR A 21 0.237 6.752 -0.340 1.00 0.21 C ATOM 335 CD1 TYR A 21 -0.855 7.442 0.195 1.00 0.27 C ATOM 336 CD2 TYR A 21 1.033 7.352 -1.324 1.00 0.28 C ATOM 337 CE1 TYR A 21 -1.155 8.734 -0.252 1.00 0.36 C ATOM 338 CE2 TYR A 21 0.733 8.644 -1.773 1.00 0.36 C ATOM 339 CZ TYR A 21 -0.361 9.336 -1.236 1.00 0.39 C ATOM 340 OH TYR A 21 -0.655 10.610 -1.678 1.00 0.51 O ATOM 0 H TYR A 21 -1.732 4.353 0.812 1.00 0.17 H new ATOM 0 HA TYR A 21 -0.127 4.510 -1.747 1.00 0.16 H new ATOM 0 HB2 TYR A 21 0.296 5.270 1.205 1.00 0.20 H new ATOM 0 HB3 TYR A 21 1.636 5.185 0.078 1.00 0.20 H new ATOM 0 HD1 TYR A 21 -1.467 6.978 0.954 1.00 0.27 H new ATOM 0 HD2 TYR A 21 1.877 6.819 -1.736 1.00 0.28 H new ATOM 0 HE1 TYR A 21 -1.999 9.266 0.162 1.00 0.36 H new ATOM 0 HE2 TYR A 21 1.345 9.107 -2.533 1.00 0.36 H new ATOM 0 HH TYR A 21 -0.005 10.878 -2.361 1.00 0.51 H new ATOM 350 N PHE A 22 1.317 2.520 -1.228 1.00 0.18 N ATOM 351 CA PHE A 22 1.948 1.184 -1.026 1.00 0.19 C ATOM 352 C PHE A 22 3.394 1.221 -1.518 1.00 0.19 C ATOM 353 O PHE A 22 3.763 2.053 -2.321 1.00 0.22 O ATOM 354 CB PHE A 22 1.102 0.203 -1.842 1.00 0.21 C ATOM 355 CG PHE A 22 1.496 0.242 -3.302 1.00 0.20 C ATOM 356 CD1 PHE A 22 0.871 1.140 -4.175 1.00 0.18 C ATOM 357 CD2 PHE A 22 2.485 -0.628 -3.780 1.00 0.23 C ATOM 358 CE1 PHE A 22 1.235 1.171 -5.527 1.00 0.20 C ATOM 359 CE2 PHE A 22 2.849 -0.597 -5.131 1.00 0.24 C ATOM 360 CZ PHE A 22 2.225 0.302 -6.005 1.00 0.23 C ATOM 0 H PHE A 22 1.673 3.051 -2.023 1.00 0.18 H new ATOM 0 HA PHE A 22 1.979 0.888 0.023 1.00 0.19 H new ATOM 0 HB2 PHE A 22 1.231 -0.807 -1.453 1.00 0.21 H new ATOM 0 HB3 PHE A 22 0.046 0.453 -1.739 1.00 0.21 H new ATOM 0 HD1 PHE A 22 0.108 1.809 -3.806 1.00 0.18 H new ATOM 0 HD2 PHE A 22 2.966 -1.322 -3.106 1.00 0.23 H new ATOM 0 HE1 PHE A 22 0.753 1.864 -6.201 1.00 0.20 H new ATOM 0 HE2 PHE A 22 3.612 -1.267 -5.500 1.00 0.24 H new ATOM 0 HZ PHE A 22 2.507 0.326 -7.047 1.00 0.23 H new ATOM 370 N TYR A 23 4.213 0.334 -1.037 1.00 0.25 N ATOM 371 CA TYR A 23 5.643 0.331 -1.471 1.00 0.25 C ATOM 372 C TYR A 23 5.812 -0.430 -2.789 1.00 0.27 C ATOM 373 O TYR A 23 5.611 -1.628 -2.853 1.00 0.36 O ATOM 374 CB TYR A 23 6.407 -0.382 -0.354 1.00 0.33 C ATOM 375 CG TYR A 23 7.879 -0.384 -0.700 1.00 0.28 C ATOM 376 CD1 TYR A 23 8.599 0.817 -0.696 1.00 0.56 C ATOM 377 CD2 TYR A 23 8.519 -1.581 -1.044 1.00 0.46 C ATOM 378 CE1 TYR A 23 9.959 0.821 -1.033 1.00 0.50 C ATOM 379 CE2 TYR A 23 9.878 -1.577 -1.383 1.00 0.53 C ATOM 380 CZ TYR A 23 10.597 -0.377 -1.377 1.00 0.29 C ATOM 381 OH TYR A 23 11.937 -0.372 -1.708 1.00 0.35 O ATOM 0 H TYR A 23 3.960 -0.389 -0.364 1.00 0.25 H new ATOM 0 HA TYR A 23 6.009 1.344 -1.640 1.00 0.25 H new ATOM 0 HB2 TYR A 23 6.243 0.123 0.598 1.00 0.33 H new ATOM 0 HB3 TYR A 23 6.044 -1.403 -0.240 1.00 0.33 H new ATOM 0 HD1 TYR A 23 8.106 1.741 -0.433 1.00 0.56 H new ATOM 0 HD2 TYR A 23 7.964 -2.508 -1.048 1.00 0.46 H new ATOM 0 HE1 TYR A 23 10.515 1.747 -1.027 1.00 0.50 H new ATOM 0 HE2 TYR A 23 10.371 -2.500 -1.649 1.00 0.53 H new ATOM 0 HH TYR A 23 12.225 -1.284 -1.920 1.00 0.35 H new ATOM 391 N ASN A 24 6.203 0.249 -3.835 1.00 0.29 N ATOM 392 CA ASN A 24 6.408 -0.442 -5.139 1.00 0.35 C ATOM 393 C ASN A 24 7.851 -0.937 -5.235 1.00 0.38 C ATOM 394 O ASN A 24 8.741 -0.199 -5.611 1.00 0.41 O ATOM 395 CB ASN A 24 6.145 0.617 -6.208 1.00 0.39 C ATOM 396 CG ASN A 24 6.150 -0.044 -7.588 1.00 0.49 C ATOM 397 OD1 ASN A 24 6.805 -1.047 -7.792 1.00 0.63 O ATOM 398 ND2 ASN A 24 5.442 0.479 -8.551 1.00 0.58 N ATOM 0 H ASN A 24 6.389 1.252 -3.841 1.00 0.29 H new ATOM 0 HA ASN A 24 5.752 -1.304 -5.256 1.00 0.35 H new ATOM 0 HB2 ASN A 24 5.185 1.101 -6.028 1.00 0.39 H new ATOM 0 HB3 ASN A 24 6.908 1.394 -6.162 1.00 0.39 H new ATOM 0 HD21 ASN A 24 5.438 0.046 -9.475 1.00 0.58 H new ATOM 0 HD22 ASN A 24 4.892 1.321 -8.380 1.00 0.58 H new ATOM 405 N ALA A 25 8.093 -2.176 -4.896 1.00 0.41 N ATOM 406 CA ALA A 25 9.488 -2.706 -4.973 1.00 0.46 C ATOM 407 C ALA A 25 10.069 -2.445 -6.364 1.00 0.41 C ATOM 408 O ALA A 25 11.268 -2.341 -6.536 1.00 0.49 O ATOM 409 CB ALA A 25 9.363 -4.206 -4.708 1.00 0.53 C ATOM 0 H ALA A 25 7.391 -2.841 -4.571 1.00 0.41 H new ATOM 0 HA ALA A 25 10.155 -2.228 -4.255 1.00 0.46 H new ATOM 0 HB1 ALA A 25 10.350 -4.666 -4.748 1.00 0.53 H new ATOM 0 HB2 ALA A 25 8.928 -4.366 -3.721 1.00 0.53 H new ATOM 0 HB3 ALA A 25 8.721 -4.657 -5.465 1.00 0.53 H new ATOM 415 N LYS A 26 9.225 -2.324 -7.353 1.00 0.34 N ATOM 416 CA LYS A 26 9.721 -2.053 -8.730 1.00 0.37 C ATOM 417 C LYS A 26 10.102 -0.574 -8.860 1.00 0.38 C ATOM 418 O LYS A 26 10.911 -0.204 -9.688 1.00 0.40 O ATOM 419 CB LYS A 26 8.545 -2.391 -9.653 1.00 0.42 C ATOM 420 CG LYS A 26 8.970 -3.469 -10.653 1.00 0.89 C ATOM 421 CD LYS A 26 7.949 -3.544 -11.792 1.00 1.58 C ATOM 422 CE LYS A 26 7.725 -5.008 -12.181 1.00 2.12 C ATOM 423 NZ LYS A 26 6.870 -4.956 -13.400 1.00 2.93 N ATOM 0 H LYS A 26 8.212 -2.402 -7.265 1.00 0.34 H new ATOM 0 HA LYS A 26 10.607 -2.638 -8.978 1.00 0.37 H new ATOM 0 HB2 LYS A 26 7.697 -2.741 -9.065 1.00 0.42 H new ATOM 0 HB3 LYS A 26 8.218 -1.497 -10.184 1.00 0.42 H new ATOM 0 HG2 LYS A 26 9.958 -3.240 -11.052 1.00 0.89 H new ATOM 0 HG3 LYS A 26 9.044 -4.435 -10.153 1.00 0.89 H new ATOM 0 HD2 LYS A 26 7.008 -3.091 -11.481 1.00 1.58 H new ATOM 0 HD3 LYS A 26 8.306 -2.978 -12.653 1.00 1.58 H new ATOM 0 HE2 LYS A 26 8.670 -5.512 -12.383 1.00 2.12 H new ATOM 0 HE3 LYS A 26 7.235 -5.559 -11.378 1.00 2.12 H new ATOM 0 HZ1 LYS A 26 6.673 -5.923 -13.727 1.00 2.93 H new ATOM 0 HZ2 LYS A 26 5.974 -4.477 -13.176 1.00 2.93 H new ATOM 0 HZ3 LYS A 26 7.365 -4.431 -14.149 1.00 2.93 H new ATOM 437 N ALA A 27 9.525 0.275 -8.047 1.00 0.39 N ATOM 438 CA ALA A 27 9.857 1.727 -8.128 1.00 0.44 C ATOM 439 C ALA A 27 10.940 2.087 -7.105 1.00 0.47 C ATOM 440 O ALA A 27 11.669 3.046 -7.274 1.00 0.57 O ATOM 441 CB ALA A 27 8.550 2.451 -7.802 1.00 0.43 C ATOM 0 H ALA A 27 8.841 0.025 -7.333 1.00 0.39 H new ATOM 0 HA ALA A 27 10.245 2.005 -9.108 1.00 0.44 H new ATOM 0 HB1 ALA A 27 8.711 3.528 -7.841 1.00 0.43 H new ATOM 0 HB2 ALA A 27 7.788 2.172 -8.530 1.00 0.43 H new ATOM 0 HB3 ALA A 27 8.218 2.170 -6.803 1.00 0.43 H new ATOM 447 N GLY A 28 11.050 1.329 -6.046 1.00 0.42 N ATOM 448 CA GLY A 28 12.084 1.632 -5.014 1.00 0.46 C ATOM 449 C GLY A 28 11.480 2.515 -3.915 1.00 0.41 C ATOM 450 O GLY A 28 12.096 2.762 -2.898 1.00 0.49 O ATOM 0 H GLY A 28 10.469 0.514 -5.851 1.00 0.42 H new ATOM 0 HA2 GLY A 28 12.462 0.705 -4.582 1.00 0.46 H new ATOM 0 HA3 GLY A 28 12.933 2.138 -5.474 1.00 0.46 H new ATOM 454 N LEU A 29 10.277 2.990 -4.112 1.00 0.32 N ATOM 455 CA LEU A 29 9.630 3.851 -3.089 1.00 0.31 C ATOM 456 C LEU A 29 8.157 3.453 -2.946 1.00 0.27 C ATOM 457 O LEU A 29 7.815 2.290 -3.041 1.00 0.38 O ATOM 458 CB LEU A 29 9.780 5.278 -3.630 1.00 0.32 C ATOM 459 CG LEU A 29 9.063 5.402 -4.981 1.00 1.04 C ATOM 460 CD1 LEU A 29 8.209 6.672 -4.995 1.00 1.48 C ATOM 461 CD2 LEU A 29 10.099 5.479 -6.103 1.00 1.54 C ATOM 0 H LEU A 29 9.715 2.815 -4.945 1.00 0.32 H new ATOM 0 HA LEU A 29 10.077 3.756 -2.099 1.00 0.31 H new ATOM 0 HB2 LEU A 29 9.362 5.991 -2.920 1.00 0.32 H new ATOM 0 HB3 LEU A 29 10.836 5.524 -3.745 1.00 0.32 H new ATOM 0 HG LEU A 29 8.424 4.532 -5.131 1.00 1.04 H new ATOM 0 HD11 LEU A 29 7.701 6.758 -5.955 1.00 1.48 H new ATOM 0 HD12 LEU A 29 7.469 6.622 -4.196 1.00 1.48 H new ATOM 0 HD13 LEU A 29 8.848 7.542 -4.844 1.00 1.48 H new ATOM 0 HD21 LEU A 29 9.590 5.567 -7.063 1.00 1.54 H new ATOM 0 HD22 LEU A 29 10.737 6.349 -5.950 1.00 1.54 H new ATOM 0 HD23 LEU A 29 10.709 4.576 -6.097 1.00 1.54 H new ATOM 473 N CYS A 30 7.287 4.400 -2.722 1.00 0.23 N ATOM 474 CA CYS A 30 5.842 4.061 -2.574 1.00 0.23 C ATOM 475 C CYS A 30 5.007 4.760 -3.648 1.00 0.22 C ATOM 476 O CYS A 30 5.398 5.771 -4.198 1.00 0.27 O ATOM 477 CB CYS A 30 5.449 4.573 -1.189 1.00 0.31 C ATOM 478 SG CYS A 30 6.345 3.645 0.078 1.00 0.56 S ATOM 0 H CYS A 30 7.513 5.391 -2.635 1.00 0.23 H new ATOM 0 HA CYS A 30 5.668 2.991 -2.684 1.00 0.23 H new ATOM 0 HB2 CYS A 30 5.677 5.636 -1.105 1.00 0.31 H new ATOM 0 HB3 CYS A 30 4.374 4.465 -1.042 1.00 0.31 H new ATOM 483 N GLN A 31 3.850 4.228 -3.935 1.00 0.21 N ATOM 484 CA GLN A 31 2.963 4.852 -4.956 1.00 0.23 C ATOM 485 C GLN A 31 1.512 4.774 -4.481 1.00 0.24 C ATOM 486 O GLN A 31 1.225 4.216 -3.440 1.00 0.33 O ATOM 487 CB GLN A 31 3.163 4.021 -6.224 1.00 0.25 C ATOM 488 CG GLN A 31 4.572 4.260 -6.773 1.00 0.38 C ATOM 489 CD GLN A 31 4.533 4.275 -8.302 1.00 0.58 C ATOM 490 OE1 GLN A 31 3.530 4.625 -8.891 1.00 1.12 O ATOM 491 NE2 GLN A 31 5.590 3.907 -8.973 1.00 0.61 N ATOM 0 H GLN A 31 3.479 3.382 -3.502 1.00 0.21 H new ATOM 0 HA GLN A 31 3.194 5.903 -5.129 1.00 0.23 H new ATOM 0 HB2 GLN A 31 3.021 2.963 -6.004 1.00 0.25 H new ATOM 0 HB3 GLN A 31 2.418 4.294 -6.972 1.00 0.25 H new ATOM 0 HG2 GLN A 31 4.962 5.207 -6.400 1.00 0.38 H new ATOM 0 HG3 GLN A 31 5.246 3.478 -6.424 1.00 0.38 H new ATOM 0 HE21 GLN A 31 6.432 3.613 -8.478 1.00 0.61 H new ATOM 0 HE22 GLN A 31 5.574 3.913 -9.993 1.00 0.61 H new ATOM 500 N THR A 32 0.594 5.328 -5.223 1.00 0.22 N ATOM 501 CA THR A 32 -0.832 5.279 -4.794 1.00 0.23 C ATOM 502 C THR A 32 -1.574 4.160 -5.526 1.00 0.20 C ATOM 503 O THR A 32 -1.318 3.885 -6.681 1.00 0.23 O ATOM 504 CB THR A 32 -1.411 6.645 -5.169 1.00 0.29 C ATOM 505 OG1 THR A 32 -0.906 7.041 -6.436 1.00 0.41 O ATOM 506 CG2 THR A 32 -1.013 7.677 -4.113 1.00 0.46 C ATOM 0 H THR A 32 0.768 5.811 -6.104 1.00 0.22 H new ATOM 0 HA THR A 32 -0.931 5.075 -3.728 1.00 0.23 H new ATOM 0 HB THR A 32 -2.498 6.578 -5.217 1.00 0.29 H new ATOM 0 HG1 THR A 32 -1.278 7.915 -6.678 1.00 0.41 H new ATOM 0 HG21 THR A 32 -1.426 8.650 -4.381 1.00 0.46 H new ATOM 0 HG22 THR A 32 -1.403 7.373 -3.142 1.00 0.46 H new ATOM 0 HG23 THR A 32 0.074 7.746 -4.063 1.00 0.46 H new ATOM 514 N PHE A 33 -2.496 3.516 -4.860 1.00 0.19 N ATOM 515 CA PHE A 33 -3.265 2.418 -5.516 1.00 0.18 C ATOM 516 C PHE A 33 -4.732 2.459 -5.075 1.00 0.17 C ATOM 517 O PHE A 33 -5.080 3.105 -4.105 1.00 0.18 O ATOM 518 CB PHE A 33 -2.578 1.117 -5.071 1.00 0.20 C ATOM 519 CG PHE A 33 -2.994 0.736 -3.663 1.00 0.18 C ATOM 520 CD1 PHE A 33 -2.319 1.271 -2.556 1.00 0.17 C ATOM 521 CD2 PHE A 33 -4.048 -0.166 -3.468 1.00 0.20 C ATOM 522 CE1 PHE A 33 -2.701 0.907 -1.261 1.00 0.17 C ATOM 523 CE2 PHE A 33 -4.428 -0.532 -2.171 1.00 0.21 C ATOM 524 CZ PHE A 33 -3.755 0.006 -1.067 1.00 0.19 C ATOM 0 H PHE A 33 -2.750 3.703 -3.890 1.00 0.19 H new ATOM 0 HA PHE A 33 -3.270 2.508 -6.602 1.00 0.18 H new ATOM 0 HB2 PHE A 33 -2.834 0.312 -5.760 1.00 0.20 H new ATOM 0 HB3 PHE A 33 -1.496 1.240 -5.113 1.00 0.20 H new ATOM 0 HD1 PHE A 33 -1.504 1.964 -2.704 1.00 0.17 H new ATOM 0 HD2 PHE A 33 -4.568 -0.580 -4.319 1.00 0.20 H new ATOM 0 HE1 PHE A 33 -2.182 1.321 -0.409 1.00 0.17 H new ATOM 0 HE2 PHE A 33 -5.240 -1.229 -2.022 1.00 0.21 H new ATOM 0 HZ PHE A 33 -4.049 -0.274 -0.066 1.00 0.19 H new ATOM 534 N VAL A 34 -5.591 1.781 -5.785 1.00 0.17 N ATOM 535 CA VAL A 34 -7.037 1.784 -5.414 1.00 0.18 C ATOM 536 C VAL A 34 -7.271 0.894 -4.192 1.00 0.20 C ATOM 537 O VAL A 34 -6.962 -0.281 -4.203 1.00 0.42 O ATOM 538 CB VAL A 34 -7.769 1.223 -6.636 1.00 0.23 C ATOM 539 CG1 VAL A 34 -9.277 1.216 -6.370 1.00 0.32 C ATOM 540 CG2 VAL A 34 -7.474 2.099 -7.855 1.00 0.35 C ATOM 0 H VAL A 34 -5.355 1.224 -6.607 1.00 0.17 H new ATOM 0 HA VAL A 34 -7.391 2.781 -5.154 1.00 0.18 H new ATOM 0 HB VAL A 34 -7.427 0.206 -6.827 1.00 0.23 H new ATOM 0 HG11 VAL A 34 -9.798 0.817 -7.240 1.00 0.32 H new ATOM 0 HG12 VAL A 34 -9.490 0.593 -5.502 1.00 0.32 H new ATOM 0 HG13 VAL A 34 -9.617 2.234 -6.179 1.00 0.32 H new ATOM 0 HG21 VAL A 34 -7.995 1.699 -8.725 1.00 0.35 H new ATOM 0 HG22 VAL A 34 -7.815 3.116 -7.663 1.00 0.35 H new ATOM 0 HG23 VAL A 34 -6.401 2.106 -8.047 1.00 0.35 H new ATOM 550 N TYR A 35 -7.813 1.446 -3.139 1.00 0.21 N ATOM 551 CA TYR A 35 -8.065 0.637 -1.909 1.00 0.20 C ATOM 552 C TYR A 35 -9.559 0.289 -1.801 1.00 0.20 C ATOM 553 O TYR A 35 -10.413 1.063 -2.191 1.00 0.23 O ATOM 554 CB TYR A 35 -7.621 1.545 -0.757 1.00 0.22 C ATOM 555 CG TYR A 35 -7.934 0.896 0.573 1.00 0.22 C ATOM 556 CD1 TYR A 35 -7.802 -0.491 0.734 1.00 0.22 C ATOM 557 CD2 TYR A 35 -8.362 1.685 1.648 1.00 0.25 C ATOM 558 CE1 TYR A 35 -8.100 -1.085 1.967 1.00 0.27 C ATOM 559 CE2 TYR A 35 -8.658 1.091 2.880 1.00 0.28 C ATOM 560 CZ TYR A 35 -8.528 -0.294 3.040 1.00 0.29 C ATOM 561 OH TYR A 35 -8.825 -0.883 4.255 1.00 0.35 O ATOM 0 H TYR A 35 -8.093 2.425 -3.077 1.00 0.21 H new ATOM 0 HA TYR A 35 -7.529 -0.312 -1.907 1.00 0.20 H new ATOM 0 HB2 TYR A 35 -6.551 1.741 -0.831 1.00 0.22 H new ATOM 0 HB3 TYR A 35 -8.127 2.508 -0.828 1.00 0.22 H new ATOM 0 HD1 TYR A 35 -7.470 -1.101 -0.093 1.00 0.22 H new ATOM 0 HD2 TYR A 35 -8.464 2.753 1.526 1.00 0.25 H new ATOM 0 HE1 TYR A 35 -8.000 -2.153 2.090 1.00 0.27 H new ATOM 0 HE2 TYR A 35 -8.987 1.701 3.708 1.00 0.28 H new ATOM 0 HH TYR A 35 -8.359 -0.406 4.973 1.00 0.35 H new ATOM 571 N GLY A 36 -9.877 -0.875 -1.294 1.00 0.22 N ATOM 572 CA GLY A 36 -11.311 -1.282 -1.180 1.00 0.25 C ATOM 573 C GLY A 36 -11.918 -0.766 0.131 1.00 0.30 C ATOM 574 O GLY A 36 -13.074 -1.011 0.417 1.00 0.34 O ATOM 0 H GLY A 36 -9.205 -1.562 -0.953 1.00 0.22 H new ATOM 0 HA2 GLY A 36 -11.874 -0.889 -2.027 1.00 0.25 H new ATOM 0 HA3 GLY A 36 -11.390 -2.368 -1.221 1.00 0.25 H new ATOM 578 N ALA A 37 -11.157 -0.055 0.930 1.00 0.32 N ATOM 579 CA ALA A 37 -11.697 0.480 2.225 1.00 0.41 C ATOM 580 C ALA A 37 -11.977 -0.653 3.224 1.00 0.44 C ATOM 581 O ALA A 37 -12.511 -0.421 4.292 1.00 0.58 O ATOM 582 CB ALA A 37 -12.996 1.210 1.867 1.00 0.45 C ATOM 0 H ALA A 37 -10.182 0.179 0.742 1.00 0.32 H new ATOM 0 HA ALA A 37 -10.977 1.143 2.704 1.00 0.41 H new ATOM 0 HB1 ALA A 37 -13.441 1.625 2.771 1.00 0.45 H new ATOM 0 HB2 ALA A 37 -12.779 2.016 1.166 1.00 0.45 H new ATOM 0 HB3 ALA A 37 -13.693 0.509 1.408 1.00 0.45 H new ATOM 588 N CYS A 38 -11.621 -1.873 2.902 1.00 0.41 N ATOM 589 CA CYS A 38 -11.871 -2.997 3.857 1.00 0.48 C ATOM 590 C CYS A 38 -10.810 -4.090 3.690 1.00 0.51 C ATOM 591 O CYS A 38 -10.170 -4.196 2.662 1.00 0.52 O ATOM 592 CB CYS A 38 -13.261 -3.532 3.501 1.00 0.51 C ATOM 593 SG CYS A 38 -13.290 -4.075 1.774 1.00 0.82 S ATOM 0 H CYS A 38 -11.171 -2.138 2.026 1.00 0.41 H new ATOM 0 HA CYS A 38 -11.820 -2.667 4.895 1.00 0.48 H new ATOM 0 HB2 CYS A 38 -13.519 -4.363 4.157 1.00 0.51 H new ATOM 0 HB3 CYS A 38 -14.010 -2.756 3.660 1.00 0.51 H new ATOM 598 N ARG A 39 -10.621 -4.903 4.699 1.00 0.60 N ATOM 599 CA ARG A 39 -9.602 -5.995 4.615 1.00 0.68 C ATOM 600 C ARG A 39 -8.251 -5.434 4.155 1.00 0.67 C ATOM 601 O ARG A 39 -7.555 -6.037 3.363 1.00 0.72 O ATOM 602 CB ARG A 39 -10.157 -6.982 3.586 1.00 0.70 C ATOM 603 CG ARG A 39 -10.857 -8.136 4.310 1.00 1.05 C ATOM 604 CD ARG A 39 -11.538 -9.050 3.287 1.00 1.06 C ATOM 605 NE ARG A 39 -12.541 -9.825 4.070 1.00 1.42 N ATOM 606 CZ ARG A 39 -12.846 -11.044 3.717 1.00 1.84 C ATOM 607 NH1 ARG A 39 -13.778 -11.252 2.827 1.00 2.28 N ATOM 608 NH2 ARG A 39 -12.221 -12.056 4.257 1.00 2.31 N ATOM 0 H ARG A 39 -11.131 -4.857 5.581 1.00 0.60 H new ATOM 0 HA ARG A 39 -9.430 -6.470 5.581 1.00 0.68 H new ATOM 0 HB2 ARG A 39 -10.859 -6.476 2.923 1.00 0.70 H new ATOM 0 HB3 ARG A 39 -9.350 -7.366 2.963 1.00 0.70 H new ATOM 0 HG2 ARG A 39 -10.133 -8.704 4.894 1.00 1.05 H new ATOM 0 HG3 ARG A 39 -11.595 -7.744 5.010 1.00 1.05 H new ATOM 0 HD2 ARG A 39 -12.016 -8.471 2.497 1.00 1.06 H new ATOM 0 HD3 ARG A 39 -10.817 -9.711 2.806 1.00 1.06 H new ATOM 0 HE ARG A 39 -12.990 -9.403 4.883 1.00 1.42 H new ATOM 0 HH11 ARG A 39 -14.268 -10.462 2.407 1.00 2.28 H new ATOM 0 HH12 ARG A 39 -14.016 -12.205 2.551 1.00 2.28 H new ATOM 0 HH21 ARG A 39 -11.495 -11.894 4.954 1.00 2.31 H new ATOM 0 HH22 ARG A 39 -12.459 -13.009 3.981 1.00 2.31 H new ATOM 622 N ALA A 40 -7.879 -4.283 4.651 1.00 0.65 N ATOM 623 CA ALA A 40 -6.575 -3.679 4.244 1.00 0.65 C ATOM 624 C ALA A 40 -5.410 -4.521 4.772 1.00 0.61 C ATOM 625 O ALA A 40 -5.527 -5.205 5.769 1.00 0.70 O ATOM 626 CB ALA A 40 -6.559 -2.290 4.886 1.00 0.68 C ATOM 0 H ALA A 40 -8.421 -3.735 5.320 1.00 0.65 H new ATOM 0 HA ALA A 40 -6.469 -3.630 3.160 1.00 0.65 H new ATOM 0 HB1 ALA A 40 -5.629 -1.782 4.632 1.00 0.68 H new ATOM 0 HB2 ALA A 40 -7.403 -1.708 4.515 1.00 0.68 H new ATOM 0 HB3 ALA A 40 -6.634 -2.389 5.969 1.00 0.68 H new ATOM 632 N LYS A 41 -4.287 -4.470 4.108 1.00 0.56 N ATOM 633 CA LYS A 41 -3.107 -5.259 4.566 1.00 0.56 C ATOM 634 C LYS A 41 -1.970 -4.308 4.943 1.00 0.39 C ATOM 635 O LYS A 41 -2.169 -3.117 5.079 1.00 0.38 O ATOM 636 CB LYS A 41 -2.706 -6.122 3.367 1.00 0.66 C ATOM 637 CG LYS A 41 -3.911 -6.934 2.887 1.00 0.88 C ATOM 638 CD LYS A 41 -3.448 -8.001 1.892 1.00 0.95 C ATOM 639 CE LYS A 41 -3.532 -9.383 2.543 1.00 1.36 C ATOM 640 NZ LYS A 41 -3.075 -10.332 1.491 1.00 1.79 N ATOM 0 H LYS A 41 -4.135 -3.915 3.266 1.00 0.56 H new ATOM 0 HA LYS A 41 -3.329 -5.868 5.442 1.00 0.56 H new ATOM 0 HB2 LYS A 41 -2.337 -5.490 2.559 1.00 0.66 H new ATOM 0 HB3 LYS A 41 -1.892 -6.792 3.645 1.00 0.66 H new ATOM 0 HG2 LYS A 41 -4.407 -7.405 3.736 1.00 0.88 H new ATOM 0 HG3 LYS A 41 -4.641 -6.276 2.416 1.00 0.88 H new ATOM 0 HD2 LYS A 41 -4.069 -7.972 0.997 1.00 0.95 H new ATOM 0 HD3 LYS A 41 -2.425 -7.798 1.577 1.00 0.95 H new ATOM 0 HE2 LYS A 41 -2.900 -9.441 3.429 1.00 1.36 H new ATOM 0 HE3 LYS A 41 -4.550 -9.608 2.862 1.00 1.36 H new ATOM 0 HZ1 LYS A 41 -3.105 -11.303 1.863 1.00 1.79 H new ATOM 0 HZ2 LYS A 41 -3.700 -10.259 0.663 1.00 1.79 H new ATOM 0 HZ3 LYS A 41 -2.101 -10.098 1.212 1.00 1.79 H new ATOM 654 N ARG A 42 -0.778 -4.818 5.099 1.00 0.36 N ATOM 655 CA ARG A 42 0.366 -3.926 5.453 1.00 0.31 C ATOM 656 C ARG A 42 0.791 -3.126 4.217 1.00 0.28 C ATOM 657 O ARG A 42 1.472 -2.124 4.319 1.00 0.37 O ATOM 658 CB ARG A 42 1.496 -4.852 5.924 1.00 0.39 C ATOM 659 CG ARG A 42 0.942 -5.889 6.911 1.00 1.22 C ATOM 660 CD ARG A 42 2.097 -6.646 7.570 1.00 1.62 C ATOM 661 NE ARG A 42 2.077 -7.998 6.943 1.00 1.59 N ATOM 662 CZ ARG A 42 1.550 -9.008 7.581 1.00 2.14 C ATOM 663 NH1 ARG A 42 0.275 -9.008 7.863 1.00 2.69 N ATOM 664 NH2 ARG A 42 2.296 -10.019 7.933 1.00 2.63 N ATOM 0 H ARG A 42 -0.547 -5.806 4.998 1.00 0.36 H new ATOM 0 HA ARG A 42 0.105 -3.209 6.231 1.00 0.31 H new ATOM 0 HB2 ARG A 42 1.946 -5.355 5.068 1.00 0.39 H new ATOM 0 HB3 ARG A 42 2.283 -4.267 6.400 1.00 0.39 H new ATOM 0 HG2 ARG A 42 0.338 -5.394 7.672 1.00 1.22 H new ATOM 0 HG3 ARG A 42 0.288 -6.588 6.390 1.00 1.22 H new ATOM 0 HD2 ARG A 42 3.049 -6.144 7.396 1.00 1.62 H new ATOM 0 HD3 ARG A 42 1.963 -6.709 8.650 1.00 1.62 H new ATOM 0 HE ARG A 42 2.476 -8.134 6.014 1.00 1.59 H new ATOM 0 HH11 ARG A 42 -0.309 -8.219 7.585 1.00 2.69 H new ATOM 0 HH12 ARG A 42 -0.137 -9.797 8.361 1.00 2.69 H new ATOM 0 HH21 ARG A 42 3.291 -10.021 7.710 1.00 2.63 H new ATOM 0 HH22 ARG A 42 1.884 -10.808 8.431 1.00 2.63 H new ATOM 678 N ASN A 43 0.379 -3.555 3.049 1.00 0.30 N ATOM 679 CA ASN A 43 0.742 -2.814 1.807 1.00 0.35 C ATOM 680 C ASN A 43 -0.361 -1.800 1.478 1.00 0.32 C ATOM 681 O ASN A 43 -0.908 -1.787 0.393 1.00 0.43 O ATOM 682 CB ASN A 43 0.827 -3.884 0.717 1.00 0.45 C ATOM 683 CG ASN A 43 1.792 -3.423 -0.376 1.00 0.56 C ATOM 684 OD1 ASN A 43 1.375 -2.942 -1.410 1.00 1.20 O ATOM 685 ND2 ASN A 43 3.074 -3.558 -0.189 1.00 0.59 N ATOM 0 H ASN A 43 -0.193 -4.387 2.905 1.00 0.30 H new ATOM 0 HA ASN A 43 1.677 -2.262 1.904 1.00 0.35 H new ATOM 0 HB2 ASN A 43 1.168 -4.827 1.144 1.00 0.45 H new ATOM 0 HB3 ASN A 43 -0.160 -4.065 0.292 1.00 0.45 H new ATOM 0 HD21 ASN A 43 3.729 -3.259 -0.912 1.00 0.59 H new ATOM 0 HD22 ASN A 43 3.423 -3.962 0.680 1.00 0.59 H new ATOM 692 N ASN A 44 -0.690 -0.957 2.419 1.00 0.23 N ATOM 693 CA ASN A 44 -1.760 0.058 2.191 1.00 0.22 C ATOM 694 C ASN A 44 -1.586 1.196 3.199 1.00 0.21 C ATOM 695 O ASN A 44 -2.229 1.232 4.230 1.00 0.24 O ATOM 696 CB ASN A 44 -3.067 -0.701 2.439 1.00 0.24 C ATOM 697 CG ASN A 44 -4.266 0.246 2.335 1.00 0.24 C ATOM 698 OD1 ASN A 44 -4.106 1.445 2.226 1.00 0.35 O ATOM 699 ND2 ASN A 44 -5.473 -0.254 2.361 1.00 0.25 N ATOM 0 H ASN A 44 -0.260 -0.927 3.344 1.00 0.23 H new ATOM 0 HA ASN A 44 -1.737 0.500 1.195 1.00 0.22 H new ATOM 0 HB2 ASN A 44 -3.169 -1.508 1.713 1.00 0.24 H new ATOM 0 HB3 ASN A 44 -3.045 -1.162 3.427 1.00 0.24 H new ATOM 0 HD21 ASN A 44 -6.282 0.363 2.290 1.00 0.25 H new ATOM 0 HD22 ASN A 44 -5.606 -1.261 2.453 1.00 0.25 H new ATOM 706 N PHE A 45 -0.703 2.112 2.916 1.00 0.22 N ATOM 707 CA PHE A 45 -0.456 3.241 3.862 1.00 0.24 C ATOM 708 C PHE A 45 -1.346 4.440 3.520 1.00 0.25 C ATOM 709 O PHE A 45 -1.571 4.753 2.368 1.00 0.26 O ATOM 710 CB PHE A 45 1.027 3.585 3.676 1.00 0.24 C ATOM 711 CG PHE A 45 1.850 2.315 3.739 1.00 0.27 C ATOM 712 CD1 PHE A 45 2.199 1.766 4.979 1.00 0.33 C ATOM 713 CD2 PHE A 45 2.253 1.683 2.555 1.00 0.30 C ATOM 714 CE1 PHE A 45 2.951 0.582 5.035 1.00 0.37 C ATOM 715 CE2 PHE A 45 3.006 0.503 2.610 1.00 0.36 C ATOM 716 CZ PHE A 45 3.355 -0.049 3.850 1.00 0.37 C ATOM 0 H PHE A 45 -0.138 2.129 2.067 1.00 0.22 H new ATOM 0 HA PHE A 45 -0.689 2.976 4.893 1.00 0.24 H new ATOM 0 HB2 PHE A 45 1.179 4.083 2.718 1.00 0.24 H new ATOM 0 HB3 PHE A 45 1.350 4.280 4.451 1.00 0.24 H new ATOM 0 HD1 PHE A 45 1.890 2.253 5.892 1.00 0.33 H new ATOM 0 HD2 PHE A 45 1.983 2.106 1.599 1.00 0.30 H new ATOM 0 HE1 PHE A 45 3.218 0.157 5.991 1.00 0.37 H new ATOM 0 HE2 PHE A 45 3.318 0.018 1.696 1.00 0.36 H new ATOM 0 HZ PHE A 45 3.934 -0.959 3.893 1.00 0.37 H new ATOM 726 N LYS A 46 -1.855 5.109 4.521 1.00 0.36 N ATOM 727 CA LYS A 46 -2.737 6.289 4.272 1.00 0.41 C ATOM 728 C LYS A 46 -1.948 7.411 3.594 1.00 0.41 C ATOM 729 O LYS A 46 -2.496 8.215 2.867 1.00 0.50 O ATOM 730 CB LYS A 46 -3.209 6.727 5.661 1.00 0.51 C ATOM 731 CG LYS A 46 -4.338 7.753 5.524 1.00 1.34 C ATOM 732 CD LYS A 46 -4.715 8.291 6.908 1.00 1.86 C ATOM 733 CE LYS A 46 -6.065 7.710 7.336 1.00 2.69 C ATOM 734 NZ LYS A 46 -6.083 7.829 8.820 1.00 3.20 N ATOM 0 H LYS A 46 -1.698 4.889 5.504 1.00 0.36 H new ATOM 0 HA LYS A 46 -3.571 6.049 3.613 1.00 0.41 H new ATOM 0 HB2 LYS A 46 -3.557 5.863 6.227 1.00 0.51 H new ATOM 0 HB3 LYS A 46 -2.378 7.159 6.218 1.00 0.51 H new ATOM 0 HG2 LYS A 46 -4.022 8.572 4.878 1.00 1.34 H new ATOM 0 HG3 LYS A 46 -5.206 7.292 5.053 1.00 1.34 H new ATOM 0 HD2 LYS A 46 -3.947 8.025 7.634 1.00 1.86 H new ATOM 0 HD3 LYS A 46 -4.768 9.379 6.884 1.00 1.86 H new ATOM 0 HE2 LYS A 46 -6.892 8.260 6.886 1.00 2.69 H new ATOM 0 HE3 LYS A 46 -6.165 6.671 7.022 1.00 2.69 H new ATOM 0 HZ1 LYS A 46 -6.979 7.450 9.188 1.00 3.20 H new ATOM 0 HZ2 LYS A 46 -5.289 7.290 9.221 1.00 3.20 H new ATOM 0 HZ3 LYS A 46 -5.993 8.830 9.089 1.00 3.20 H new ATOM 748 N SER A 47 -0.665 7.471 3.828 1.00 0.36 N ATOM 749 CA SER A 47 0.159 8.544 3.198 1.00 0.40 C ATOM 750 C SER A 47 1.508 7.983 2.753 1.00 0.34 C ATOM 751 O SER A 47 1.972 6.979 3.257 1.00 0.33 O ATOM 752 CB SER A 47 0.353 9.592 4.292 1.00 0.50 C ATOM 753 OG SER A 47 1.130 9.034 5.345 1.00 0.46 O ATOM 0 H SER A 47 -0.152 6.825 4.427 1.00 0.36 H new ATOM 0 HA SER A 47 -0.320 8.962 2.313 1.00 0.40 H new ATOM 0 HB2 SER A 47 0.851 10.472 3.884 1.00 0.50 H new ATOM 0 HB3 SER A 47 -0.614 9.920 4.673 1.00 0.50 H new ATOM 0 HG SER A 47 1.258 9.705 6.048 1.00 0.46 H new ATOM 759 N ALA A 48 2.143 8.631 1.816 1.00 0.42 N ATOM 760 CA ALA A 48 3.469 8.144 1.335 1.00 0.46 C ATOM 761 C ALA A 48 4.485 8.187 2.479 1.00 0.44 C ATOM 762 O ALA A 48 5.448 7.446 2.495 1.00 0.62 O ATOM 763 CB ALA A 48 3.870 9.115 0.224 1.00 0.62 C ATOM 0 H ALA A 48 1.802 9.478 1.361 1.00 0.42 H new ATOM 0 HA ALA A 48 3.430 7.115 0.978 1.00 0.46 H new ATOM 0 HB1 ALA A 48 4.838 8.823 -0.182 1.00 0.62 H new ATOM 0 HB2 ALA A 48 3.122 9.090 -0.568 1.00 0.62 H new ATOM 0 HB3 ALA A 48 3.936 10.125 0.629 1.00 0.62 H new ATOM 769 N GLU A 49 4.273 9.049 3.437 1.00 0.41 N ATOM 770 CA GLU A 49 5.223 9.143 4.586 1.00 0.47 C ATOM 771 C GLU A 49 5.072 7.917 5.488 1.00 0.42 C ATOM 772 O GLU A 49 6.022 7.458 6.092 1.00 0.48 O ATOM 773 CB GLU A 49 4.822 10.417 5.336 1.00 0.58 C ATOM 774 CG GLU A 49 5.993 11.403 5.337 1.00 1.10 C ATOM 775 CD GLU A 49 5.464 12.821 5.559 1.00 1.53 C ATOM 776 OE1 GLU A 49 4.545 12.972 6.346 1.00 2.08 O ATOM 777 OE2 GLU A 49 5.989 13.731 4.939 1.00 2.19 O ATOM 0 H GLU A 49 3.483 9.693 3.475 1.00 0.41 H new ATOM 0 HA GLU A 49 6.263 9.177 4.262 1.00 0.47 H new ATOM 0 HB2 GLU A 49 3.952 10.871 4.862 1.00 0.58 H new ATOM 0 HB3 GLU A 49 4.537 10.174 6.360 1.00 0.58 H new ATOM 0 HG2 GLU A 49 6.703 11.141 6.122 1.00 1.10 H new ATOM 0 HG3 GLU A 49 6.530 11.348 4.390 1.00 1.10 H new ATOM 784 N ASP A 50 3.886 7.378 5.572 1.00 0.39 N ATOM 785 CA ASP A 50 3.670 6.174 6.422 1.00 0.40 C ATOM 786 C ASP A 50 4.237 4.949 5.708 1.00 0.32 C ATOM 787 O ASP A 50 4.719 4.021 6.326 1.00 0.38 O ATOM 788 CB ASP A 50 2.151 6.062 6.578 1.00 0.48 C ATOM 789 CG ASP A 50 1.815 5.045 7.675 1.00 1.08 C ATOM 790 OD1 ASP A 50 2.735 4.560 8.313 1.00 1.62 O ATOM 791 OD2 ASP A 50 0.641 4.771 7.856 1.00 1.93 O ATOM 0 H ASP A 50 3.056 7.721 5.088 1.00 0.39 H new ATOM 0 HA ASP A 50 4.163 6.243 7.392 1.00 0.40 H new ATOM 0 HB2 ASP A 50 1.729 7.035 6.830 1.00 0.48 H new ATOM 0 HB3 ASP A 50 1.701 5.754 5.634 1.00 0.48 H new ATOM 796 N CYS A 51 4.200 4.956 4.403 1.00 0.25 N ATOM 797 CA CYS A 51 4.753 3.811 3.627 1.00 0.24 C ATOM 798 C CYS A 51 6.281 3.876 3.658 1.00 0.33 C ATOM 799 O CYS A 51 6.955 2.883 3.856 1.00 0.41 O ATOM 800 CB CYS A 51 4.229 4.010 2.202 1.00 0.28 C ATOM 801 SG CYS A 51 4.889 2.714 1.123 1.00 0.47 S ATOM 0 H CYS A 51 3.808 5.710 3.839 1.00 0.25 H new ATOM 0 HA CYS A 51 4.459 2.841 4.028 1.00 0.24 H new ATOM 0 HB2 CYS A 51 3.139 3.981 2.197 1.00 0.28 H new ATOM 0 HB3 CYS A 51 4.523 4.991 1.830 1.00 0.28 H new ATOM 806 N MET A 52 6.829 5.049 3.465 1.00 0.40 N ATOM 807 CA MET A 52 8.314 5.197 3.484 1.00 0.53 C ATOM 808 C MET A 52 8.834 5.072 4.918 1.00 0.52 C ATOM 809 O MET A 52 9.832 4.430 5.172 1.00 0.60 O ATOM 810 CB MET A 52 8.584 6.596 2.930 1.00 0.65 C ATOM 811 CG MET A 52 9.791 6.551 1.991 1.00 1.08 C ATOM 812 SD MET A 52 9.534 7.699 0.614 1.00 1.51 S ATOM 813 CE MET A 52 10.505 6.798 -0.619 1.00 1.41 C ATOM 0 H MET A 52 6.311 5.911 3.295 1.00 0.40 H new ATOM 0 HA MET A 52 8.815 4.428 2.896 1.00 0.53 H new ATOM 0 HB2 MET A 52 7.708 6.962 2.395 1.00 0.65 H new ATOM 0 HB3 MET A 52 8.772 7.292 3.748 1.00 0.65 H new ATOM 0 HG2 MET A 52 10.697 6.817 2.535 1.00 1.08 H new ATOM 0 HG3 MET A 52 9.932 5.539 1.612 1.00 1.08 H new ATOM 0 HE1 MET A 52 10.513 7.356 -1.555 1.00 1.41 H new ATOM 0 HE2 MET A 52 11.527 6.678 -0.260 1.00 1.41 H new ATOM 0 HE3 MET A 52 10.061 5.817 -0.786 1.00 1.41 H new ATOM 823 N ARG A 53 8.160 5.674 5.859 1.00 0.50 N ATOM 824 CA ARG A 53 8.615 5.575 7.277 1.00 0.55 C ATOM 825 C ARG A 53 8.516 4.122 7.761 1.00 0.49 C ATOM 826 O ARG A 53 9.064 3.762 8.784 1.00 0.57 O ATOM 827 CB ARG A 53 7.664 6.477 8.067 1.00 0.60 C ATOM 828 CG ARG A 53 8.131 6.567 9.524 1.00 1.21 C ATOM 829 CD ARG A 53 7.134 5.840 10.429 1.00 1.52 C ATOM 830 NE ARG A 53 5.957 6.749 10.508 1.00 1.37 N ATOM 831 CZ ARG A 53 5.694 7.385 11.619 1.00 1.85 C ATOM 832 NH1 ARG A 53 5.207 6.738 12.643 1.00 2.24 N ATOM 833 NH2 ARG A 53 5.919 8.668 11.704 1.00 2.43 N ATOM 0 H ARG A 53 7.317 6.228 5.710 1.00 0.50 H new ATOM 0 HA ARG A 53 9.654 5.880 7.401 1.00 0.55 H new ATOM 0 HB2 ARG A 53 7.636 7.471 7.622 1.00 0.60 H new ATOM 0 HB3 ARG A 53 6.650 6.080 8.024 1.00 0.60 H new ATOM 0 HG2 ARG A 53 9.121 6.123 9.627 1.00 1.21 H new ATOM 0 HG3 ARG A 53 8.216 7.611 9.825 1.00 1.21 H new ATOM 0 HD2 ARG A 53 6.858 4.871 10.014 1.00 1.52 H new ATOM 0 HD3 ARG A 53 7.558 5.655 11.416 1.00 1.52 H new ATOM 0 HE ARG A 53 5.355 6.875 9.694 1.00 1.37 H new ATOM 0 HH11 ARG A 53 5.032 5.735 12.576 1.00 2.24 H new ATOM 0 HH12 ARG A 53 5.002 7.235 13.510 1.00 2.24 H new ATOM 0 HH21 ARG A 53 6.300 9.173 10.904 1.00 2.43 H new ATOM 0 HH22 ARG A 53 5.714 9.165 12.571 1.00 2.43 H new ATOM 847 N THR A 54 7.822 3.286 7.030 1.00 0.40 N ATOM 848 CA THR A 54 7.689 1.857 7.442 1.00 0.41 C ATOM 849 C THR A 54 8.699 0.988 6.686 1.00 0.46 C ATOM 850 O THR A 54 9.483 0.272 7.279 1.00 0.58 O ATOM 851 CB THR A 54 6.253 1.471 7.061 1.00 0.46 C ATOM 852 OG1 THR A 54 5.341 2.205 7.865 1.00 0.59 O ATOM 853 CG2 THR A 54 6.036 -0.027 7.286 1.00 0.55 C ATOM 0 H THR A 54 7.342 3.533 6.165 1.00 0.40 H new ATOM 0 HA THR A 54 7.884 1.713 8.505 1.00 0.41 H new ATOM 0 HB THR A 54 6.087 1.702 6.009 1.00 0.46 H new ATOM 0 HG1 THR A 54 5.327 3.140 7.573 1.00 0.59 H new ATOM 0 HG21 THR A 54 5.014 -0.292 7.013 1.00 0.55 H new ATOM 0 HG22 THR A 54 6.735 -0.593 6.669 1.00 0.55 H new ATOM 0 HG23 THR A 54 6.204 -0.265 8.336 1.00 0.55 H new ATOM 861 N CYS A 55 8.672 1.032 5.382 1.00 0.47 N ATOM 862 CA CYS A 55 9.616 0.193 4.582 1.00 0.63 C ATOM 863 C CYS A 55 10.729 1.048 3.967 1.00 0.66 C ATOM 864 O CYS A 55 11.718 0.531 3.485 1.00 1.11 O ATOM 865 CB CYS A 55 8.755 -0.424 3.480 1.00 0.70 C ATOM 866 SG CYS A 55 7.347 -1.288 4.219 1.00 1.52 S ATOM 0 H CYS A 55 8.037 1.612 4.833 1.00 0.47 H new ATOM 0 HA CYS A 55 10.108 -0.559 5.199 1.00 0.63 H new ATOM 0 HB2 CYS A 55 8.402 0.354 2.802 1.00 0.70 H new ATOM 0 HB3 CYS A 55 9.350 -1.118 2.886 1.00 0.70 H new ATOM 871 N GLY A 56 10.578 2.346 3.972 1.00 0.85 N ATOM 872 CA GLY A 56 11.629 3.228 3.381 1.00 1.03 C ATOM 873 C GLY A 56 12.997 2.873 3.967 1.00 1.54 C ATOM 874 O GLY A 56 13.121 2.567 5.137 1.00 2.16 O ATOM 0 H GLY A 56 9.771 2.835 4.360 1.00 0.85 H new ATOM 0 HA2 GLY A 56 11.647 3.111 2.297 1.00 1.03 H new ATOM 0 HA3 GLY A 56 11.396 4.273 3.586 1.00 1.03 H new ATOM 878 N GLY A 57 14.023 2.908 3.161 1.00 1.93 N ATOM 879 CA GLY A 57 15.384 2.570 3.665 1.00 2.59 C ATOM 880 C GLY A 57 16.189 1.903 2.549 1.00 2.56 C ATOM 881 O GLY A 57 16.730 0.828 2.721 1.00 2.99 O ATOM 0 H GLY A 57 13.977 3.157 2.173 1.00 1.93 H new ATOM 0 HA2 GLY A 57 15.892 3.472 4.005 1.00 2.59 H new ATOM 0 HA3 GLY A 57 15.310 1.903 4.524 1.00 2.59 H new ATOM 885 N ALA A 58 16.269 2.531 1.405 1.00 2.61 N ATOM 886 CA ALA A 58 17.039 1.932 0.276 1.00 2.98 C ATOM 887 C ALA A 58 18.263 2.794 -0.046 1.00 3.32 C ATOM 888 O ALA A 58 19.137 2.309 -0.744 1.00 3.64 O ATOM 889 CB ALA A 58 16.070 1.921 -0.906 1.00 2.89 C ATOM 890 OXT ALA A 58 18.303 3.924 0.411 1.00 3.66 O ATOM 0 H ALA A 58 15.835 3.432 1.204 1.00 2.61 H new ATOM 0 HA ALA A 58 17.405 0.933 0.513 1.00 2.98 H new ATOM 0 HB1 ALA A 58 16.565 1.493 -1.778 1.00 2.89 H new ATOM 0 HB2 ALA A 58 15.196 1.321 -0.654 1.00 2.89 H new ATOM 0 HB3 ALA A 58 15.758 2.941 -1.130 1.00 2.89 H new TER 896 ALA A 58 CONECT 78 866 CONECT 206 593 CONECT 478 801 CONECT 593 206 CONECT 801 478 CONECT 866 78 END