USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 301 hydrogens (0 hets) HEADER ACTIN BINDING 15-JAN-97 1VII TITLE THERMOSTABLE SUBDOMAIN FROM CHICKEN VILLIN HEADPIECE, NMR, TITLE 2 MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: VILLIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: THERMOSTABLE SUBDOMAIN; COMPND 5 SYNONYM: HP-36, R42-76; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: GALLUS GALLUS; SOURCE 3 ORGANISM_COMMON: CHICKEN; SOURCE 4 ORGANISM_TAXID: 9031; SOURCE 5 ORGAN: INTESTINE; SOURCE 6 TISSUE: EPITHELIUM; SOURCE 7 CELL: EPITHELIAL; SOURCE 8 CELLULAR_LOCATION: MICROVILLI; SOURCE 9 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21; SOURCE 0 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 1 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 2 EXPRESSION_SYSTEM_CELLULAR_LOCATION: CYTOPLASM; SOURCE 3 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 4 EXPRESSION_SYSTEM_PLASMID: PVHP42-76B KEYWDS ACTIN BINDING, 3 HELIX MOTIF, THERMOSTABLE SUBDOMAIN EXPDTA SOLUTION NMR AUTHOR C.J.MCKNIGHT REVDAT 3 24-FEB-09 1VII 1 VERSN REVDAT 2 01-APR-03 1VII 1 JRNL REVDAT 1 12-AUG-97 1VII 0 JRNL AUTH C.J.MCKNIGHT,P.T.MATSUDAIRA,P.S.KIM JRNL TITL NMR STRUCTURE OF THE 35-RESIDUE VILLIN HEADPIECE JRNL TITL 2 SUBDOMAIN. JRNL REF NAT.STRUCT.BIOL. V. 4 180 1997 JRNL REFN ISSN 1072-8368 JRNL PMID 9164455 JRNL DOI 10.1038/NSB0397-180 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH C.J.MCKNIGHT,D.S.DOERING,P.T.MATSUDAIRA,P.S.KIM REMARK 1 TITL A THERMOSTABLE 35-RESIDUE SUBDOMAIN WITHIN VILLIN REMARK 1 TITL 2 HEADPIECE REMARK 1 REF J.MOL.BIOL. V. 260 126 1996 REMARK 1 REFN ISSN 0022-2836 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE X-PLOR (R6)1/6 NOE POTENTIAL WAS REMARK 3 USED FOR NOE'S INVOLVING NON-STEREOSPECIFICALLY ASSIGNED REMARK 3 METHYL, METHYLENE, AND AROMATIC PROTONS. NO ATTRACTIVE REMARK 3 POTENTIALS WERE USED IN CALCULATING THE STRUCTURES. THE VAN REMARK 3 DER WAALS CUTOFF USED FOR THE X-PLOR REPEL FUNCTION WAS 0.75 REMARK 3 ANGSTROMS. AFTER DISTANCE GEOMETRY AND REGULARIZATION, EACH REMARK 3 STRUCTURE WAS SUBJECTED TO ONE ROUND OF SIMULATED ANNEALING REMARK 3 FROM 2000K TO 100K OVER 2000 STEPS. THIS IS THE AVERAGE OF 29 REMARK 3 STRUCTURES MINIMIZED USING ONLY REPULSIVE POTENTIALS. REMARK 4 REMARK 4 1VII COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303 REMARK 210 PH : 3.7 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, CLEANTOCSY, DQFCOSY, REMARK 210 HSQC, ECOSY, HMQCJ REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : AMX500 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR REMARK 210 METHOD USED : DISTANCE GEOMETRY SIMULATED REMARK 210 ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NO NOE VIOLATIONS > 0.4 REMARK 210 ANGSTROMS, NO ANGLE VIOLATION REMARK 210 > 5 DEG REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL 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: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 O LYS A 70 O LYS A 73 2.10 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 ASP A 44 -75.64 -33.48 REMARK 500 ALA A 49 39.36 -79.38 REMARK 500 VAL A 50 -78.92 -140.77 REMARK 500 PHE A 51 -72.80 -79.65 REMARK 500 MET A 53 -121.66 -90.62 REMARK 500 GLN A 66 -77.13 -68.88 REMARK 500 GLN A 67 -36.61 -37.79 REMARK 500 ASN A 68 -73.49 -67.77 REMARK 500 LYS A 70 -80.30 -71.10 REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: ABR REMARK 800 EVIDENCE_CODE: UNKNOWN REMARK 800 SITE_DESCRIPTION: RESIDUES IMPLICATED IN ACTIN BINDING. DBREF 1VII A 42 76 UNP P02640 VILI_CHICK 792 826 SEQRES 1 A 36 MET LEU SER ASP GLU ASP PHE LYS ALA VAL PHE GLY MET SEQRES 2 A 36 THR ARG SER ALA PHE ALA ASN LEU PRO LEU TRP LYS GLN SEQRES 3 A 36 GLN ASN LEU LYS LYS GLU LYS GLY LEU PHE HELIX 1 1 ASP A 44 LYS A 48 1 5 HELIX 2 2 ARG A 55 PHE A 58 1 4 HELIX 3 3 LEU A 63 GLU A 72 1 10 SITE *** ABR 7 LYS A 65 LYS A 70 LYS A 71 GLU A 72 SITE *** ABR 7 LYS A 73 LEU A 75 PHE A 76 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 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot -92:sc= 0.127 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -3.34! C(o=-3.3!,f=-5.4!) USER MOD Single : A 65 LYS NZ :NH3+ 150:sc= -0.571 (180deg=-2.76!) USER MOD Single : A 66 GLN : amide:sc= -3.39! K(o=-3.4!,f=-1.9) USER MOD Single : A 67 GLN : amide:sc= -0.0213 K(o=-0.021,f=-1.6!) USER MOD Single : A 68 ASN : amide:sc= -0.323 K(o=-0.32,f=-3.2!) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 41 1.177 -10.035 -3.493 1.00 2.04 N ATOM 2 CA MET A 41 0.292 -8.839 -3.377 1.00 1.55 C ATOM 3 C MET A 41 -0.488 -8.912 -2.063 1.00 1.22 C ATOM 4 O MET A 41 -1.039 -9.937 -1.709 1.00 1.32 O ATOM 5 CB MET A 41 -0.674 -8.793 -4.565 1.00 1.98 C ATOM 6 CG MET A 41 -0.091 -7.889 -5.657 1.00 2.27 C ATOM 7 SD MET A 41 -0.153 -8.747 -7.255 1.00 3.04 S ATOM 8 CE MET A 41 -0.971 -7.432 -8.193 1.00 3.78 C ATOM 0 HA MET A 41 0.898 -7.933 -3.383 1.00 1.55 H new ATOM 0 HB2 MET A 41 -0.836 -9.797 -4.956 1.00 1.98 H new ATOM 0 HB3 MET A 41 -1.645 -8.416 -4.245 1.00 1.98 H new ATOM 0 HG2 MET A 41 -0.654 -6.957 -5.711 1.00 2.27 H new ATOM 0 HG3 MET A 41 0.938 -7.626 -5.414 1.00 2.27 H new ATOM 0 HE1 MET A 41 -1.111 -7.754 -9.225 1.00 3.78 H new ATOM 0 HE2 MET A 41 -1.941 -7.216 -7.746 1.00 3.78 H new ATOM 0 HE3 MET A 41 -0.354 -6.534 -8.174 1.00 3.78 H new ATOM 20 N LEU A 42 -0.523 -7.832 -1.331 1.00 1.00 N ATOM 21 CA LEU A 42 -1.241 -7.824 -0.028 1.00 0.81 C ATOM 22 C LEU A 42 -2.736 -8.045 -0.241 1.00 0.80 C ATOM 23 O LEU A 42 -3.467 -7.134 -0.574 1.00 0.93 O ATOM 24 CB LEU A 42 -1.019 -6.479 0.660 1.00 0.81 C ATOM 25 CG LEU A 42 -0.044 -6.671 1.819 1.00 0.91 C ATOM 26 CD1 LEU A 42 1.375 -6.825 1.270 1.00 1.27 C ATOM 27 CD2 LEU A 42 -0.107 -5.458 2.749 1.00 1.25 C ATOM 0 H LEU A 42 -0.081 -6.948 -1.583 1.00 1.00 H new ATOM 0 HA LEU A 42 -0.853 -8.630 0.595 1.00 0.81 H new ATOM 0 HB2 LEU A 42 -0.622 -5.753 -0.050 1.00 0.81 H new ATOM 0 HB3 LEU A 42 -1.966 -6.082 1.026 1.00 0.81 H new ATOM 0 HG LEU A 42 -0.316 -7.567 2.378 1.00 0.91 H new ATOM 0 HD11 LEU A 42 2.072 -6.962 2.097 1.00 1.27 H new ATOM 0 HD12 LEU A 42 1.418 -7.692 0.611 1.00 1.27 H new ATOM 0 HD13 LEU A 42 1.648 -5.930 0.710 1.00 1.27 H new ATOM 0 HD21 LEU A 42 0.590 -5.597 3.576 1.00 1.25 H new ATOM 0 HD22 LEU A 42 0.163 -4.560 2.194 1.00 1.25 H new ATOM 0 HD23 LEU A 42 -1.119 -5.352 3.141 1.00 1.25 H new ATOM 39 N SER A 43 -3.200 -9.245 -0.031 1.00 0.90 N ATOM 40 CA SER A 43 -4.651 -9.514 -0.199 1.00 1.03 C ATOM 41 C SER A 43 -5.409 -8.677 0.829 1.00 0.94 C ATOM 42 O SER A 43 -4.872 -8.326 1.858 1.00 1.10 O ATOM 43 CB SER A 43 -4.927 -10.999 0.040 1.00 1.27 C ATOM 44 OG SER A 43 -3.870 -11.553 0.812 1.00 1.93 O ATOM 0 H SER A 43 -2.637 -10.048 0.249 1.00 0.90 H new ATOM 0 HA SER A 43 -4.972 -9.255 -1.208 1.00 1.03 H new ATOM 0 HB2 SER A 43 -5.877 -11.126 0.559 1.00 1.27 H new ATOM 0 HB3 SER A 43 -5.011 -11.523 -0.912 1.00 1.27 H new ATOM 0 HG SER A 43 -3.186 -11.920 0.214 1.00 1.93 H new ATOM 50 N ASP A 44 -6.640 -8.346 0.567 1.00 0.84 N ATOM 51 CA ASP A 44 -7.413 -7.518 1.539 1.00 0.80 C ATOM 52 C ASP A 44 -6.988 -7.854 2.975 1.00 0.77 C ATOM 53 O ASP A 44 -6.282 -7.101 3.614 1.00 0.69 O ATOM 54 CB ASP A 44 -8.906 -7.804 1.367 1.00 0.96 C ATOM 55 CG ASP A 44 -9.451 -6.972 0.204 1.00 1.54 C ATOM 56 OD1 ASP A 44 -8.745 -6.836 -0.781 1.00 2.19 O ATOM 57 OD2 ASP A 44 -10.564 -6.485 0.319 1.00 2.25 O ATOM 0 H ASP A 44 -7.147 -8.611 -0.277 1.00 0.84 H new ATOM 0 HA ASP A 44 -7.214 -6.463 1.350 1.00 0.80 H new ATOM 0 HB2 ASP A 44 -9.065 -8.865 1.175 1.00 0.96 H new ATOM 0 HB3 ASP A 44 -9.442 -7.562 2.285 1.00 0.96 H new ATOM 62 N GLU A 45 -7.424 -8.973 3.486 1.00 0.88 N ATOM 63 CA GLU A 45 -7.065 -9.365 4.887 1.00 0.90 C ATOM 64 C GLU A 45 -5.631 -8.936 5.230 1.00 0.80 C ATOM 65 O GLU A 45 -5.414 -8.125 6.108 1.00 0.74 O ATOM 66 CB GLU A 45 -7.175 -10.885 5.044 1.00 1.08 C ATOM 67 CG GLU A 45 -8.599 -11.341 4.738 1.00 1.52 C ATOM 68 CD GLU A 45 -9.041 -12.354 5.797 1.00 2.05 C ATOM 69 OE1 GLU A 45 -8.236 -12.676 6.657 1.00 2.49 O ATOM 70 OE2 GLU A 45 -10.176 -12.792 5.728 1.00 2.71 O ATOM 0 H GLU A 45 -8.018 -9.640 2.993 1.00 0.88 H new ATOM 0 HA GLU A 45 -7.757 -8.864 5.564 1.00 0.90 H new ATOM 0 HB2 GLU A 45 -6.474 -11.380 4.372 1.00 1.08 H new ATOM 0 HB3 GLU A 45 -6.902 -11.175 6.059 1.00 1.08 H new ATOM 0 HG2 GLU A 45 -9.274 -10.485 4.732 1.00 1.52 H new ATOM 0 HG3 GLU A 45 -8.645 -11.790 3.746 1.00 1.52 H new ATOM 77 N ASP A 46 -4.648 -9.484 4.564 1.00 0.81 N ATOM 78 CA ASP A 46 -3.236 -9.113 4.886 1.00 0.79 C ATOM 79 C ASP A 46 -3.114 -7.591 4.981 1.00 0.62 C ATOM 80 O ASP A 46 -2.715 -7.058 5.995 1.00 0.61 O ATOM 81 CB ASP A 46 -2.308 -9.640 3.788 1.00 0.85 C ATOM 82 CG ASP A 46 -1.888 -11.074 4.117 1.00 1.05 C ATOM 83 OD1 ASP A 46 -2.768 -11.908 4.268 1.00 1.81 O ATOM 84 OD2 ASP A 46 -0.696 -11.315 4.213 1.00 1.26 O ATOM 0 H ASP A 46 -4.759 -10.168 3.816 1.00 0.81 H new ATOM 0 HA ASP A 46 -2.952 -9.555 5.841 1.00 0.79 H new ATOM 0 HB2 ASP A 46 -2.815 -9.611 2.824 1.00 0.85 H new ATOM 0 HB3 ASP A 46 -1.428 -9.002 3.704 1.00 0.85 H new ATOM 89 N PHE A 47 -3.473 -6.885 3.946 1.00 0.55 N ATOM 90 CA PHE A 47 -3.401 -5.399 4.003 1.00 0.46 C ATOM 91 C PHE A 47 -3.924 -4.947 5.350 1.00 0.45 C ATOM 92 O PHE A 47 -3.261 -4.261 6.100 1.00 0.48 O ATOM 93 CB PHE A 47 -4.308 -4.823 2.927 1.00 0.49 C ATOM 94 CG PHE A 47 -3.956 -3.376 2.699 1.00 0.51 C ATOM 95 CD1 PHE A 47 -2.968 -3.019 1.772 1.00 1.29 C ATOM 96 CD2 PHE A 47 -4.615 -2.388 3.437 1.00 1.23 C ATOM 97 CE1 PHE A 47 -2.647 -1.670 1.587 1.00 1.38 C ATOM 98 CE2 PHE A 47 -4.289 -1.044 3.250 1.00 1.24 C ATOM 99 CZ PHE A 47 -3.305 -0.687 2.327 1.00 0.75 C ATOM 0 H PHE A 47 -3.812 -7.271 3.065 1.00 0.55 H new ATOM 0 HA PHE A 47 -2.374 -5.066 3.854 1.00 0.46 H new ATOM 0 HB2 PHE A 47 -4.195 -5.387 2.001 1.00 0.49 H new ATOM 0 HB3 PHE A 47 -5.351 -4.912 3.229 1.00 0.49 H new ATOM 0 HD1 PHE A 47 -2.457 -3.781 1.203 1.00 1.29 H new ATOM 0 HD2 PHE A 47 -5.376 -2.665 4.152 1.00 1.23 H new ATOM 0 HE1 PHE A 47 -1.889 -1.389 0.871 1.00 1.38 H new ATOM 0 HE2 PHE A 47 -4.798 -0.280 3.819 1.00 1.24 H new ATOM 0 HZ PHE A 47 -3.052 0.353 2.185 1.00 0.75 H new ATOM 109 N LYS A 48 -5.125 -5.331 5.634 1.00 0.52 N ATOM 110 CA LYS A 48 -5.767 -4.949 6.925 1.00 0.61 C ATOM 111 C LYS A 48 -4.723 -4.927 8.050 1.00 0.59 C ATOM 112 O LYS A 48 -4.461 -3.897 8.642 1.00 0.61 O ATOM 113 CB LYS A 48 -6.869 -5.956 7.271 1.00 0.80 C ATOM 114 CG LYS A 48 -8.076 -5.200 7.828 1.00 1.32 C ATOM 115 CD LYS A 48 -9.377 -5.878 7.381 1.00 1.99 C ATOM 116 CE LYS A 48 -10.520 -4.860 7.425 1.00 2.92 C ATOM 117 NZ LYS A 48 -11.330 -5.058 8.661 1.00 3.63 N ATOM 0 H LYS A 48 -5.706 -5.903 5.021 1.00 0.52 H new ATOM 0 HA LYS A 48 -6.200 -3.954 6.822 1.00 0.61 H new ATOM 0 HB2 LYS A 48 -7.155 -6.521 6.384 1.00 0.80 H new ATOM 0 HB3 LYS A 48 -6.505 -6.676 8.004 1.00 0.80 H new ATOM 0 HG2 LYS A 48 -8.027 -5.173 8.917 1.00 1.32 H new ATOM 0 HG3 LYS A 48 -8.058 -4.166 7.482 1.00 1.32 H new ATOM 0 HD2 LYS A 48 -9.266 -6.274 6.371 1.00 1.99 H new ATOM 0 HD3 LYS A 48 -9.602 -6.723 8.032 1.00 1.99 H new ATOM 0 HE2 LYS A 48 -10.117 -3.847 7.402 1.00 2.92 H new ATOM 0 HE3 LYS A 48 -11.152 -4.972 6.544 1.00 2.92 H new ATOM 0 HZ1 LYS A 48 -12.104 -4.364 8.684 1.00 3.63 H new ATOM 0 HZ2 LYS A 48 -11.727 -6.019 8.666 1.00 3.63 H new ATOM 0 HZ3 LYS A 48 -10.725 -4.930 9.497 1.00 3.63 H new ATOM 131 N ALA A 49 -4.130 -6.052 8.358 1.00 0.64 N ATOM 132 CA ALA A 49 -3.109 -6.090 9.450 1.00 0.75 C ATOM 133 C ALA A 49 -1.767 -5.565 8.932 1.00 0.79 C ATOM 134 O ALA A 49 -0.720 -6.085 9.262 1.00 1.31 O ATOM 135 CB ALA A 49 -2.931 -7.534 9.928 1.00 0.91 C ATOM 0 H ALA A 49 -4.308 -6.946 7.901 1.00 0.64 H new ATOM 0 HA ALA A 49 -3.447 -5.463 10.275 1.00 0.75 H new ATOM 0 HB1 ALA A 49 -2.187 -7.565 10.724 1.00 0.91 H new ATOM 0 HB2 ALA A 49 -3.881 -7.912 10.305 1.00 0.91 H new ATOM 0 HB3 ALA A 49 -2.598 -8.154 9.096 1.00 0.91 H new ATOM 141 N VAL A 50 -1.787 -4.543 8.123 1.00 0.58 N ATOM 142 CA VAL A 50 -0.514 -3.998 7.587 1.00 0.65 C ATOM 143 C VAL A 50 -0.582 -2.467 7.545 1.00 0.63 C ATOM 144 O VAL A 50 -0.049 -1.793 8.404 1.00 0.74 O ATOM 145 CB VAL A 50 -0.291 -4.552 6.183 1.00 0.71 C ATOM 146 CG1 VAL A 50 0.935 -3.888 5.559 1.00 0.78 C ATOM 147 CG2 VAL A 50 -0.064 -6.066 6.275 1.00 0.87 C ATOM 0 H VAL A 50 -2.631 -4.063 7.811 1.00 0.58 H new ATOM 0 HA VAL A 50 0.315 -4.293 8.231 1.00 0.65 H new ATOM 0 HB VAL A 50 -1.164 -4.347 5.563 1.00 0.71 H new ATOM 0 HG11 VAL A 50 1.093 -4.285 4.556 1.00 0.78 H new ATOM 0 HG12 VAL A 50 0.776 -2.811 5.502 1.00 0.78 H new ATOM 0 HG13 VAL A 50 1.812 -4.094 6.173 1.00 0.78 H new ATOM 0 HG21 VAL A 50 0.096 -6.471 5.276 1.00 0.87 H new ATOM 0 HG22 VAL A 50 0.812 -6.266 6.892 1.00 0.87 H new ATOM 0 HG23 VAL A 50 -0.939 -6.539 6.722 1.00 0.87 H new ATOM 157 N PHE A 51 -1.236 -1.910 6.562 1.00 0.59 N ATOM 158 CA PHE A 51 -1.330 -0.424 6.489 1.00 0.68 C ATOM 159 C PHE A 51 -2.411 0.061 7.451 1.00 0.73 C ATOM 160 O PHE A 51 -2.139 0.642 8.482 1.00 0.86 O ATOM 161 CB PHE A 51 -1.736 0.011 5.084 1.00 0.71 C ATOM 162 CG PHE A 51 -0.689 -0.385 4.079 1.00 0.63 C ATOM 163 CD1 PHE A 51 0.391 0.463 3.821 1.00 1.30 C ATOM 164 CD2 PHE A 51 -0.820 -1.585 3.379 1.00 1.31 C ATOM 165 CE1 PHE A 51 1.344 0.107 2.863 1.00 1.37 C ATOM 166 CE2 PHE A 51 0.126 -1.940 2.415 1.00 1.26 C ATOM 167 CZ PHE A 51 1.210 -1.095 2.156 1.00 0.68 C ATOM 0 H PHE A 51 -1.706 -2.415 5.811 1.00 0.59 H new ATOM 0 HA PHE A 51 -0.358 -0.004 6.747 1.00 0.68 H new ATOM 0 HB2 PHE A 51 -2.691 -0.443 4.819 1.00 0.71 H new ATOM 0 HB3 PHE A 51 -1.879 1.091 5.060 1.00 0.71 H new ATOM 0 HD1 PHE A 51 0.489 1.393 4.362 1.00 1.30 H new ATOM 0 HD2 PHE A 51 -1.654 -2.240 3.583 1.00 1.31 H new ATOM 0 HE1 PHE A 51 2.183 0.758 2.668 1.00 1.37 H new ATOM 0 HE2 PHE A 51 0.021 -2.866 1.870 1.00 1.26 H new ATOM 0 HZ PHE A 51 1.943 -1.369 1.412 1.00 0.68 H new ATOM 177 N GLY A 52 -3.645 -0.171 7.096 1.00 0.68 N ATOM 178 CA GLY A 52 -4.783 0.272 7.945 1.00 0.80 C ATOM 179 C GLY A 52 -6.003 0.457 7.041 1.00 0.79 C ATOM 180 O GLY A 52 -7.047 -0.126 7.258 1.00 0.83 O ATOM 0 H GLY A 52 -3.915 -0.656 6.240 1.00 0.68 H new ATOM 0 HA2 GLY A 52 -4.991 -0.466 8.719 1.00 0.80 H new ATOM 0 HA3 GLY A 52 -4.539 1.206 8.452 1.00 0.80 H new ATOM 184 N MET A 53 -5.867 1.254 6.016 1.00 0.77 N ATOM 185 CA MET A 53 -7.005 1.470 5.080 1.00 0.80 C ATOM 186 C MET A 53 -6.922 0.435 3.952 1.00 0.72 C ATOM 187 O MET A 53 -6.919 -0.756 4.193 1.00 0.82 O ATOM 188 CB MET A 53 -6.923 2.886 4.503 1.00 0.88 C ATOM 189 CG MET A 53 -6.831 3.890 5.656 1.00 1.09 C ATOM 190 SD MET A 53 -7.798 5.365 5.255 1.00 1.51 S ATOM 191 CE MET A 53 -6.600 6.587 5.842 1.00 2.02 C ATOM 0 H MET A 53 -5.015 1.765 5.787 1.00 0.77 H new ATOM 0 HA MET A 53 -7.953 1.356 5.606 1.00 0.80 H new ATOM 0 HB2 MET A 53 -6.053 2.978 3.853 1.00 0.88 H new ATOM 0 HB3 MET A 53 -7.801 3.095 3.891 1.00 0.88 H new ATOM 0 HG2 MET A 53 -7.203 3.438 6.576 1.00 1.09 H new ATOM 0 HG3 MET A 53 -5.790 4.162 5.833 1.00 1.09 H new ATOM 0 HE1 MET A 53 -6.998 7.590 5.689 1.00 2.02 H new ATOM 0 HE2 MET A 53 -6.411 6.430 6.904 1.00 2.02 H new ATOM 0 HE3 MET A 53 -5.668 6.478 5.288 1.00 2.02 H new ATOM 201 N THR A 54 -6.838 0.873 2.724 1.00 0.68 N ATOM 202 CA THR A 54 -6.738 -0.094 1.592 1.00 0.67 C ATOM 203 C THR A 54 -5.503 0.244 0.768 1.00 0.63 C ATOM 204 O THR A 54 -4.976 1.331 0.860 1.00 0.76 O ATOM 205 CB THR A 54 -7.985 0.011 0.708 1.00 0.81 C ATOM 206 OG1 THR A 54 -8.899 0.934 1.280 1.00 1.27 O ATOM 207 CG2 THR A 54 -8.652 -1.360 0.594 1.00 1.20 C ATOM 0 H THR A 54 -6.834 1.857 2.456 1.00 0.68 H new ATOM 0 HA THR A 54 -6.662 -1.109 1.981 1.00 0.67 H new ATOM 0 HB THR A 54 -7.693 0.356 -0.284 1.00 0.81 H new ATOM 0 HG1 THR A 54 -9.695 1.001 0.712 1.00 1.27 H new ATOM 0 HG21 THR A 54 -9.539 -1.282 -0.035 1.00 1.20 H new ATOM 0 HG22 THR A 54 -7.953 -2.069 0.150 1.00 1.20 H new ATOM 0 HG23 THR A 54 -8.941 -1.708 1.586 1.00 1.20 H new ATOM 215 N ARG A 55 -5.033 -0.659 -0.047 1.00 0.66 N ATOM 216 CA ARG A 55 -3.852 -0.344 -0.865 1.00 0.65 C ATOM 217 C ARG A 55 -4.267 0.735 -1.866 1.00 0.70 C ATOM 218 O ARG A 55 -3.572 1.710 -2.070 1.00 0.69 O ATOM 219 CB ARG A 55 -3.395 -1.613 -1.580 1.00 0.74 C ATOM 220 CG ARG A 55 -1.950 -1.930 -1.173 1.00 0.67 C ATOM 221 CD ARG A 55 -1.181 -2.510 -2.362 1.00 0.96 C ATOM 222 NE ARG A 55 -2.127 -3.218 -3.281 1.00 1.00 N ATOM 223 CZ ARG A 55 -2.969 -4.110 -2.831 1.00 0.93 C ATOM 224 NH1 ARG A 55 -2.873 -4.557 -1.609 1.00 0.94 N ATOM 225 NH2 ARG A 55 -3.874 -4.606 -3.630 1.00 1.17 N ATOM 0 H ARG A 55 -5.420 -1.594 -0.175 1.00 0.66 H new ATOM 0 HA ARG A 55 -3.023 0.020 -0.258 1.00 0.65 H new ATOM 0 HB2 ARG A 55 -4.049 -2.446 -1.322 1.00 0.74 H new ATOM 0 HB3 ARG A 55 -3.460 -1.480 -2.660 1.00 0.74 H new ATOM 0 HG2 ARG A 55 -1.457 -1.025 -0.819 1.00 0.67 H new ATOM 0 HG3 ARG A 55 -1.945 -2.640 -0.346 1.00 0.67 H new ATOM 0 HD2 ARG A 55 -0.667 -1.712 -2.898 1.00 0.96 H new ATOM 0 HD3 ARG A 55 -0.416 -3.202 -2.010 1.00 0.96 H new ATOM 0 HE ARG A 55 -2.114 -3.000 -4.277 1.00 1.00 H new ATOM 0 HH11 ARG A 55 -2.136 -4.210 -0.995 1.00 0.94 H new ATOM 0 HH12 ARG A 55 -3.535 -5.253 -1.267 1.00 0.94 H new ATOM 0 HH21 ARG A 55 -3.922 -4.297 -4.601 1.00 1.17 H new ATOM 0 HH22 ARG A 55 -4.534 -5.303 -3.284 1.00 1.17 H new ATOM 239 N SER A 56 -5.424 0.590 -2.458 1.00 0.80 N ATOM 240 CA SER A 56 -5.903 1.628 -3.412 1.00 0.88 C ATOM 241 C SER A 56 -5.852 2.984 -2.709 1.00 0.80 C ATOM 242 O SER A 56 -5.160 3.888 -3.132 1.00 0.87 O ATOM 243 CB SER A 56 -7.342 1.319 -3.829 1.00 0.99 C ATOM 244 OG SER A 56 -7.410 1.228 -5.246 1.00 1.74 O ATOM 0 H SER A 56 -6.054 -0.200 -2.321 1.00 0.80 H new ATOM 0 HA SER A 56 -5.274 1.641 -4.302 1.00 0.88 H new ATOM 0 HB2 SER A 56 -7.671 0.384 -3.377 1.00 0.99 H new ATOM 0 HB3 SER A 56 -8.013 2.100 -3.470 1.00 0.99 H new ATOM 0 HG SER A 56 -8.330 1.028 -5.517 1.00 1.74 H new ATOM 250 N ALA A 57 -6.563 3.127 -1.620 1.00 0.71 N ATOM 251 CA ALA A 57 -6.531 4.418 -0.879 1.00 0.70 C ATOM 252 C ALA A 57 -5.098 4.662 -0.409 1.00 0.61 C ATOM 253 O ALA A 57 -4.613 5.776 -0.400 1.00 0.68 O ATOM 254 CB ALA A 57 -7.464 4.346 0.332 1.00 0.73 C ATOM 0 H ALA A 57 -7.161 2.407 -1.215 1.00 0.71 H new ATOM 0 HA ALA A 57 -6.861 5.230 -1.526 1.00 0.70 H new ATOM 0 HB1 ALA A 57 -7.436 5.294 0.870 1.00 0.73 H new ATOM 0 HB2 ALA A 57 -8.482 4.150 -0.004 1.00 0.73 H new ATOM 0 HB3 ALA A 57 -7.139 3.543 0.994 1.00 0.73 H new ATOM 260 N PHE A 58 -4.416 3.617 -0.022 1.00 0.52 N ATOM 261 CA PHE A 58 -3.006 3.761 0.443 1.00 0.50 C ATOM 262 C PHE A 58 -2.204 4.557 -0.585 1.00 0.51 C ATOM 263 O PHE A 58 -1.238 5.217 -0.260 1.00 0.54 O ATOM 264 CB PHE A 58 -2.397 2.371 0.590 1.00 0.55 C ATOM 265 CG PHE A 58 -0.905 2.469 0.788 1.00 0.55 C ATOM 266 CD1 PHE A 58 -0.386 3.134 1.905 1.00 1.06 C ATOM 267 CD2 PHE A 58 -0.039 1.885 -0.144 1.00 1.28 C ATOM 268 CE1 PHE A 58 1.000 3.215 2.088 1.00 1.10 C ATOM 269 CE2 PHE A 58 1.345 1.967 0.038 1.00 1.36 C ATOM 270 CZ PHE A 58 1.865 2.633 1.155 1.00 0.79 C ATOM 0 H PHE A 58 -4.778 2.663 -0.008 1.00 0.52 H new ATOM 0 HA PHE A 58 -2.984 4.285 1.399 1.00 0.50 H new ATOM 0 HB2 PHE A 58 -2.850 1.856 1.438 1.00 0.55 H new ATOM 0 HB3 PHE A 58 -2.614 1.776 -0.297 1.00 0.55 H new ATOM 0 HD1 PHE A 58 -1.054 3.584 2.625 1.00 1.06 H new ATOM 0 HD2 PHE A 58 -0.440 1.371 -1.005 1.00 1.28 H new ATOM 0 HE1 PHE A 58 1.401 3.727 2.950 1.00 1.10 H new ATOM 0 HE2 PHE A 58 2.012 1.517 -0.682 1.00 1.36 H new ATOM 0 HZ PHE A 58 2.934 2.697 1.296 1.00 0.79 H new ATOM 280 N ALA A 59 -2.591 4.491 -1.824 1.00 0.58 N ATOM 281 CA ALA A 59 -1.848 5.239 -2.878 1.00 0.67 C ATOM 282 C ALA A 59 -2.368 6.679 -2.961 1.00 0.65 C ATOM 283 O ALA A 59 -2.321 7.304 -4.002 1.00 0.88 O ATOM 284 CB ALA A 59 -2.048 4.549 -4.228 1.00 0.84 C ATOM 0 H ALA A 59 -3.390 3.952 -2.156 1.00 0.58 H new ATOM 0 HA ALA A 59 -0.788 5.254 -2.626 1.00 0.67 H new ATOM 0 HB1 ALA A 59 -1.505 5.095 -5.000 1.00 0.84 H new ATOM 0 HB2 ALA A 59 -1.672 3.527 -4.174 1.00 0.84 H new ATOM 0 HB3 ALA A 59 -3.110 4.532 -4.474 1.00 0.84 H new ATOM 290 N ASN A 60 -2.857 7.216 -1.873 1.00 0.65 N ATOM 291 CA ASN A 60 -3.367 8.618 -1.899 1.00 0.68 C ATOM 292 C ASN A 60 -2.388 9.519 -1.142 1.00 0.60 C ATOM 293 O ASN A 60 -2.412 10.726 -1.267 1.00 0.74 O ATOM 294 CB ASN A 60 -4.746 8.682 -1.236 1.00 0.81 C ATOM 295 CG ASN A 60 -5.773 7.988 -2.133 1.00 0.98 C ATOM 296 OD1 ASN A 60 -5.713 6.791 -2.328 1.00 1.47 O ATOM 297 ND2 ASN A 60 -6.720 8.699 -2.690 1.00 1.59 N ATOM 0 H ASN A 60 -2.925 6.745 -0.971 1.00 0.65 H new ATOM 0 HA ASN A 60 -3.455 8.956 -2.932 1.00 0.68 H new ATOM 0 HB2 ASN A 60 -4.715 8.200 -0.259 1.00 0.81 H new ATOM 0 HB3 ASN A 60 -5.034 9.720 -1.070 1.00 0.81 H new ATOM 0 HD21 ASN A 60 -7.411 8.248 -3.290 1.00 1.59 H new ATOM 0 HD22 ASN A 60 -6.768 9.704 -2.524 1.00 1.59 H new ATOM 304 N LEU A 61 -1.516 8.933 -0.365 1.00 0.58 N ATOM 305 CA LEU A 61 -0.519 9.746 0.388 1.00 0.60 C ATOM 306 C LEU A 61 0.613 10.128 -0.576 1.00 0.56 C ATOM 307 O LEU A 61 0.644 9.653 -1.695 1.00 0.55 O ATOM 308 CB LEU A 61 0.034 8.918 1.558 1.00 0.67 C ATOM 309 CG LEU A 61 -1.085 8.074 2.174 1.00 0.73 C ATOM 310 CD1 LEU A 61 -0.623 6.619 2.290 1.00 0.67 C ATOM 311 CD2 LEU A 61 -1.413 8.614 3.568 1.00 1.43 C ATOM 0 H LEU A 61 -1.452 7.925 -0.220 1.00 0.58 H new ATOM 0 HA LEU A 61 -0.982 10.648 0.789 1.00 0.60 H new ATOM 0 HB2 LEU A 61 0.839 8.271 1.209 1.00 0.67 H new ATOM 0 HB3 LEU A 61 0.461 9.579 2.313 1.00 0.67 H new ATOM 0 HG LEU A 61 -1.971 8.124 1.541 1.00 0.73 H new ATOM 0 HD11 LEU A 61 -1.420 6.018 2.729 1.00 0.67 H new ATOM 0 HD12 LEU A 61 -0.381 6.234 1.299 1.00 0.67 H new ATOM 0 HD13 LEU A 61 0.262 6.568 2.925 1.00 0.67 H new ATOM 0 HD21 LEU A 61 -2.210 8.017 4.011 1.00 1.43 H new ATOM 0 HD22 LEU A 61 -0.525 8.559 4.198 1.00 1.43 H new ATOM 0 HD23 LEU A 61 -1.739 9.651 3.489 1.00 1.43 H new ATOM 323 N PRO A 62 1.506 10.976 -0.131 1.00 0.63 N ATOM 324 CA PRO A 62 2.631 11.430 -0.968 1.00 0.69 C ATOM 325 C PRO A 62 3.461 10.229 -1.425 1.00 0.63 C ATOM 326 O PRO A 62 3.585 9.251 -0.721 1.00 0.56 O ATOM 327 CB PRO A 62 3.453 12.350 -0.059 1.00 0.83 C ATOM 328 CG PRO A 62 2.690 12.484 1.283 1.00 0.86 C ATOM 329 CD PRO A 62 1.474 11.547 1.225 1.00 0.74 C ATOM 0 HA PRO A 62 2.301 11.945 -1.870 1.00 0.69 H new ATOM 0 HB2 PRO A 62 4.448 11.937 0.106 1.00 0.83 H new ATOM 0 HB3 PRO A 62 3.587 13.327 -0.523 1.00 0.83 H new ATOM 0 HG2 PRO A 62 3.337 12.219 2.119 1.00 0.86 H new ATOM 0 HG3 PRO A 62 2.372 13.514 1.441 1.00 0.86 H new ATOM 0 HD2 PRO A 62 1.538 10.768 1.984 1.00 0.74 H new ATOM 0 HD3 PRO A 62 0.546 12.091 1.404 1.00 0.74 H new ATOM 337 N LEU A 63 4.021 10.291 -2.604 1.00 0.71 N ATOM 338 CA LEU A 63 4.831 9.145 -3.107 1.00 0.73 C ATOM 339 C LEU A 63 5.927 8.797 -2.105 1.00 0.75 C ATOM 340 O LEU A 63 6.191 7.640 -1.845 1.00 0.72 O ATOM 341 CB LEU A 63 5.465 9.516 -4.450 1.00 0.88 C ATOM 342 CG LEU A 63 5.424 8.305 -5.385 1.00 1.08 C ATOM 343 CD1 LEU A 63 5.981 7.081 -4.657 1.00 1.65 C ATOM 344 CD2 LEU A 63 3.978 8.034 -5.803 1.00 1.69 C ATOM 0 H LEU A 63 3.952 11.086 -3.240 1.00 0.71 H new ATOM 0 HA LEU A 63 4.180 8.280 -3.236 1.00 0.73 H new ATOM 0 HB2 LEU A 63 4.930 10.353 -4.898 1.00 0.88 H new ATOM 0 HB3 LEU A 63 6.495 9.839 -4.301 1.00 0.88 H new ATOM 0 HG LEU A 63 6.027 8.508 -6.270 1.00 1.08 H new ATOM 0 HD11 LEU A 63 5.952 6.218 -5.322 1.00 1.65 H new ATOM 0 HD12 LEU A 63 7.011 7.274 -4.357 1.00 1.65 H new ATOM 0 HD13 LEU A 63 5.377 6.878 -3.772 1.00 1.65 H new ATOM 0 HD21 LEU A 63 3.947 7.172 -6.469 1.00 1.69 H new ATOM 0 HD22 LEU A 63 3.375 7.830 -4.918 1.00 1.69 H new ATOM 0 HD23 LEU A 63 3.579 8.907 -6.321 1.00 1.69 H new ATOM 356 N TRP A 64 6.565 9.774 -1.525 1.00 0.82 N ATOM 357 CA TRP A 64 7.623 9.455 -0.539 1.00 0.87 C ATOM 358 C TRP A 64 6.950 8.826 0.670 1.00 0.75 C ATOM 359 O TRP A 64 7.508 7.981 1.340 1.00 0.75 O ATOM 360 CB TRP A 64 8.367 10.724 -0.133 1.00 1.02 C ATOM 361 CG TRP A 64 7.396 11.800 0.212 1.00 1.01 C ATOM 362 CD1 TRP A 64 6.997 12.793 -0.613 1.00 1.06 C ATOM 363 CD2 TRP A 64 6.709 12.009 1.467 1.00 1.00 C ATOM 364 NE1 TRP A 64 6.102 13.602 0.066 1.00 1.07 N ATOM 365 CE2 TRP A 64 5.893 13.156 1.357 1.00 1.05 C ATOM 366 CE3 TRP A 64 6.720 11.311 2.676 1.00 0.99 C ATOM 367 CZ2 TRP A 64 5.114 13.600 2.425 1.00 1.10 C ATOM 368 CZ3 TRP A 64 5.939 11.748 3.757 1.00 1.05 C ATOM 369 CH2 TRP A 64 5.136 12.893 3.632 1.00 1.10 C ATOM 0 H TRP A 64 6.400 10.767 -1.691 1.00 0.82 H new ATOM 0 HA TRP A 64 8.351 8.767 -0.969 1.00 0.87 H new ATOM 0 HB2 TRP A 64 9.012 10.519 0.721 1.00 1.02 H new ATOM 0 HB3 TRP A 64 9.012 11.053 -0.948 1.00 1.02 H new ATOM 0 HD1 TRP A 64 7.322 12.932 -1.633 1.00 1.06 H new ATOM 0 HE1 TRP A 64 5.653 14.425 -0.336 1.00 1.07 H new ATOM 0 HE3 TRP A 64 7.334 10.429 2.780 1.00 0.99 H new ATOM 0 HZ2 TRP A 64 4.499 14.482 2.321 1.00 1.10 H new ATOM 0 HZ3 TRP A 64 5.956 11.202 4.688 1.00 1.05 H new ATOM 0 HH2 TRP A 64 4.537 13.227 4.466 1.00 1.10 H new ATOM 380 N LYS A 65 5.735 9.212 0.931 1.00 0.69 N ATOM 381 CA LYS A 65 5.003 8.619 2.065 1.00 0.62 C ATOM 382 C LYS A 65 4.625 7.193 1.682 1.00 0.49 C ATOM 383 O LYS A 65 4.482 6.327 2.520 1.00 0.47 O ATOM 384 CB LYS A 65 3.750 9.441 2.323 1.00 0.66 C ATOM 385 CG LYS A 65 3.680 9.795 3.803 1.00 0.99 C ATOM 386 CD LYS A 65 2.685 8.869 4.511 1.00 0.77 C ATOM 387 CE LYS A 65 3.445 7.844 5.363 1.00 0.82 C ATOM 388 NZ LYS A 65 4.521 8.535 6.129 1.00 1.60 N ATOM 0 H LYS A 65 5.221 9.916 0.402 1.00 0.69 H new ATOM 0 HA LYS A 65 5.614 8.611 2.968 1.00 0.62 H new ATOM 0 HB2 LYS A 65 3.765 10.349 1.720 1.00 0.66 H new ATOM 0 HB3 LYS A 65 2.864 8.878 2.029 1.00 0.66 H new ATOM 0 HG2 LYS A 65 4.667 9.699 4.256 1.00 0.99 H new ATOM 0 HG3 LYS A 65 3.373 10.834 3.924 1.00 0.99 H new ATOM 0 HD2 LYS A 65 2.015 9.454 5.141 1.00 0.77 H new ATOM 0 HD3 LYS A 65 2.065 8.356 3.776 1.00 0.77 H new ATOM 0 HE2 LYS A 65 2.760 7.345 6.048 1.00 0.82 H new ATOM 0 HE3 LYS A 65 3.876 7.073 4.725 1.00 0.82 H new ATOM 0 HZ1 LYS A 65 4.689 8.031 7.023 1.00 1.60 H new ATOM 0 HZ2 LYS A 65 5.396 8.544 5.567 1.00 1.60 H new ATOM 0 HZ3 LYS A 65 4.230 9.513 6.332 1.00 1.60 H new ATOM 402 N GLN A 66 4.485 6.942 0.407 1.00 0.48 N ATOM 403 CA GLN A 66 4.144 5.576 -0.045 1.00 0.47 C ATOM 404 C GLN A 66 5.339 4.669 0.217 1.00 0.53 C ATOM 405 O GLN A 66 5.362 3.913 1.164 1.00 0.54 O ATOM 406 CB GLN A 66 3.848 5.590 -1.535 1.00 0.55 C ATOM 407 CG GLN A 66 2.704 6.555 -1.799 1.00 0.52 C ATOM 408 CD GLN A 66 2.181 6.345 -3.219 1.00 0.65 C ATOM 409 OE1 GLN A 66 1.451 7.167 -3.739 1.00 0.85 O ATOM 410 NE2 GLN A 66 2.526 5.269 -3.872 1.00 0.70 N ATOM 0 H GLN A 66 4.594 7.631 -0.337 1.00 0.48 H new ATOM 0 HA GLN A 66 3.267 5.215 0.493 1.00 0.47 H new ATOM 0 HB2 GLN A 66 4.734 5.894 -2.093 1.00 0.55 H new ATOM 0 HB3 GLN A 66 3.584 4.589 -1.877 1.00 0.55 H new ATOM 0 HG2 GLN A 66 1.903 6.394 -1.077 1.00 0.52 H new ATOM 0 HG3 GLN A 66 3.044 7.583 -1.673 1.00 0.52 H new ATOM 0 HE21 GLN A 66 3.138 4.581 -3.434 1.00 0.70 H new ATOM 0 HE22 GLN A 66 2.183 5.116 -4.820 1.00 0.70 H new ATOM 419 N GLN A 67 6.341 4.759 -0.616 1.00 0.64 N ATOM 420 CA GLN A 67 7.556 3.918 -0.427 1.00 0.73 C ATOM 421 C GLN A 67 7.865 3.793 1.064 1.00 0.67 C ATOM 422 O GLN A 67 8.290 2.757 1.531 1.00 0.72 O ATOM 423 CB GLN A 67 8.737 4.568 -1.148 1.00 0.87 C ATOM 424 CG GLN A 67 8.470 4.571 -2.654 1.00 0.98 C ATOM 425 CD GLN A 67 9.723 5.042 -3.397 1.00 1.42 C ATOM 426 OE1 GLN A 67 10.816 4.977 -2.871 1.00 2.15 O ATOM 427 NE2 GLN A 67 9.604 5.522 -4.606 1.00 1.91 N ATOM 0 H GLN A 67 6.369 5.382 -1.423 1.00 0.64 H new ATOM 0 HA GLN A 67 7.382 2.924 -0.840 1.00 0.73 H new ATOM 0 HB2 GLN A 67 8.880 5.588 -0.790 1.00 0.87 H new ATOM 0 HB3 GLN A 67 9.655 4.023 -0.931 1.00 0.87 H new ATOM 0 HG2 GLN A 67 8.192 3.571 -2.986 1.00 0.98 H new ATOM 0 HG3 GLN A 67 7.631 5.227 -2.883 1.00 0.98 H new ATOM 0 HE21 GLN A 67 8.685 5.575 -5.045 1.00 1.91 H new ATOM 0 HE22 GLN A 67 10.430 5.843 -5.111 1.00 1.91 H new ATOM 436 N ASN A 68 7.648 4.833 1.820 1.00 0.63 N ATOM 437 CA ASN A 68 7.931 4.758 3.280 1.00 0.63 C ATOM 438 C ASN A 68 6.946 3.796 3.944 1.00 0.55 C ATOM 439 O ASN A 68 7.300 2.697 4.312 1.00 0.61 O ATOM 440 CB ASN A 68 7.791 6.146 3.901 1.00 0.69 C ATOM 441 CG ASN A 68 9.154 6.839 3.894 1.00 0.87 C ATOM 442 OD1 ASN A 68 10.177 6.190 3.799 1.00 1.19 O ATOM 443 ND2 ASN A 68 9.210 8.138 3.986 1.00 1.13 N ATOM 0 H ASN A 68 7.288 5.729 1.491 1.00 0.63 H new ATOM 0 HA ASN A 68 8.948 4.396 3.433 1.00 0.63 H new ATOM 0 HB2 ASN A 68 7.066 6.737 3.341 1.00 0.69 H new ATOM 0 HB3 ASN A 68 7.416 6.065 4.921 1.00 0.69 H new ATOM 0 HD21 ASN A 68 10.113 8.611 3.978 1.00 1.13 H new ATOM 0 HD22 ASN A 68 8.350 8.681 4.066 1.00 1.13 H new ATOM 450 N LEU A 69 5.713 4.195 4.097 1.00 0.50 N ATOM 451 CA LEU A 69 4.717 3.288 4.737 1.00 0.50 C ATOM 452 C LEU A 69 4.910 1.870 4.191 1.00 0.51 C ATOM 453 O LEU A 69 4.598 0.893 4.837 1.00 0.59 O ATOM 454 CB LEU A 69 3.300 3.763 4.411 1.00 0.52 C ATOM 455 CG LEU A 69 2.863 4.798 5.447 1.00 0.63 C ATOM 456 CD1 LEU A 69 1.579 5.484 4.978 1.00 0.74 C ATOM 457 CD2 LEU A 69 2.612 4.104 6.788 1.00 0.82 C ATOM 0 H LEU A 69 5.353 5.105 3.808 1.00 0.50 H new ATOM 0 HA LEU A 69 4.860 3.296 5.818 1.00 0.50 H new ATOM 0 HB2 LEU A 69 3.271 4.197 3.412 1.00 0.52 H new ATOM 0 HB3 LEU A 69 2.612 2.918 4.412 1.00 0.52 H new ATOM 0 HG LEU A 69 3.648 5.545 5.566 1.00 0.63 H new ATOM 0 HD11 LEU A 69 1.269 6.222 5.718 1.00 0.74 H new ATOM 0 HD12 LEU A 69 1.759 5.980 4.024 1.00 0.74 H new ATOM 0 HD13 LEU A 69 0.792 4.739 4.856 1.00 0.74 H new ATOM 0 HD21 LEU A 69 2.300 4.842 7.527 1.00 0.82 H new ATOM 0 HD22 LEU A 69 1.828 3.356 6.669 1.00 0.82 H new ATOM 0 HD23 LEU A 69 3.529 3.619 7.124 1.00 0.82 H new ATOM 469 N LYS A 70 5.422 1.763 2.999 1.00 0.54 N ATOM 470 CA LYS A 70 5.645 0.426 2.377 1.00 0.64 C ATOM 471 C LYS A 70 6.797 -0.292 3.077 1.00 0.71 C ATOM 472 O LYS A 70 6.593 -1.144 3.912 1.00 0.76 O ATOM 473 CB LYS A 70 6.005 0.628 0.912 1.00 0.70 C ATOM 474 CG LYS A 70 4.808 1.254 0.187 1.00 0.66 C ATOM 475 CD LYS A 70 5.129 1.475 -1.297 1.00 0.75 C ATOM 476 CE LYS A 70 5.330 0.125 -1.987 1.00 1.01 C ATOM 477 NZ LYS A 70 4.779 0.192 -3.370 1.00 1.62 N ATOM 0 H LYS A 70 5.700 2.555 2.420 1.00 0.54 H new ATOM 0 HA LYS A 70 4.741 -0.175 2.471 1.00 0.64 H new ATOM 0 HB2 LYS A 70 6.878 1.274 0.824 1.00 0.70 H new ATOM 0 HB3 LYS A 70 6.267 -0.326 0.453 1.00 0.70 H new ATOM 0 HG2 LYS A 70 3.938 0.605 0.283 1.00 0.66 H new ATOM 0 HG3 LYS A 70 4.550 2.204 0.654 1.00 0.66 H new ATOM 0 HD2 LYS A 70 4.318 2.022 -1.777 1.00 0.75 H new ATOM 0 HD3 LYS A 70 6.028 2.083 -1.398 1.00 0.75 H new ATOM 0 HE2 LYS A 70 6.390 -0.127 -2.017 1.00 1.01 H new ATOM 0 HE3 LYS A 70 4.831 -0.663 -1.422 1.00 1.01 H new ATOM 0 HZ1 LYS A 70 4.914 -0.725 -3.842 1.00 1.62 H new ATOM 0 HZ2 LYS A 70 3.764 0.414 -3.329 1.00 1.62 H new ATOM 0 HZ3 LYS A 70 5.274 0.934 -3.905 1.00 1.62 H new ATOM 491 N LYS A 71 8.012 0.034 2.745 1.00 0.74 N ATOM 492 CA LYS A 71 9.148 -0.655 3.421 1.00 0.84 C ATOM 493 C LYS A 71 8.888 -0.646 4.923 1.00 0.74 C ATOM 494 O LYS A 71 9.399 -1.467 5.658 1.00 0.79 O ATOM 495 CB LYS A 71 10.464 0.051 3.104 1.00 0.98 C ATOM 496 CG LYS A 71 10.801 -0.182 1.632 1.00 1.70 C ATOM 497 CD LYS A 71 10.262 0.988 0.809 1.00 2.41 C ATOM 498 CE LYS A 71 11.330 1.468 -0.178 1.00 3.20 C ATOM 499 NZ LYS A 71 11.379 0.553 -1.356 1.00 3.86 N ATOM 0 H LYS A 71 8.268 0.734 2.049 1.00 0.74 H new ATOM 0 HA LYS A 71 9.226 -1.682 3.063 1.00 0.84 H new ATOM 0 HB2 LYS A 71 10.379 1.118 3.308 1.00 0.98 H new ATOM 0 HB3 LYS A 71 11.262 -0.333 3.740 1.00 0.98 H new ATOM 0 HG2 LYS A 71 11.880 -0.269 1.502 1.00 1.70 H new ATOM 0 HG3 LYS A 71 10.362 -1.118 1.288 1.00 1.70 H new ATOM 0 HD2 LYS A 71 9.367 0.681 0.268 1.00 2.41 H new ATOM 0 HD3 LYS A 71 9.972 1.805 1.469 1.00 2.41 H new ATOM 0 HE2 LYS A 71 11.106 2.484 -0.504 1.00 3.20 H new ATOM 0 HE3 LYS A 71 12.303 1.498 0.312 1.00 3.20 H new ATOM 0 HZ1 LYS A 71 12.106 0.884 -2.022 1.00 3.86 H new ATOM 0 HZ2 LYS A 71 11.613 -0.409 -1.039 1.00 3.86 H new ATOM 0 HZ3 LYS A 71 10.453 0.546 -1.829 1.00 3.86 H new ATOM 513 N GLU A 72 8.053 0.249 5.381 1.00 0.66 N ATOM 514 CA GLU A 72 7.724 0.262 6.834 1.00 0.66 C ATOM 515 C GLU A 72 6.739 -0.886 7.066 1.00 0.65 C ATOM 516 O GLU A 72 6.767 -1.557 8.079 1.00 0.79 O ATOM 517 CB GLU A 72 7.066 1.588 7.248 1.00 0.68 C ATOM 518 CG GLU A 72 8.092 2.728 7.208 1.00 1.00 C ATOM 519 CD GLU A 72 8.185 3.395 8.586 1.00 1.76 C ATOM 520 OE1 GLU A 72 8.023 2.699 9.575 1.00 2.46 O ATOM 521 OE2 GLU A 72 8.416 4.593 8.625 1.00 2.31 O ATOM 0 H GLU A 72 7.590 0.963 4.819 1.00 0.66 H new ATOM 0 HA GLU A 72 8.633 0.151 7.426 1.00 0.66 H new ATOM 0 HB2 GLU A 72 6.235 1.814 6.579 1.00 0.68 H new ATOM 0 HB3 GLU A 72 6.651 1.498 8.252 1.00 0.68 H new ATOM 0 HG2 GLU A 72 9.068 2.341 6.915 1.00 1.00 H new ATOM 0 HG3 GLU A 72 7.803 3.463 6.457 1.00 1.00 H new ATOM 528 N LYS A 73 5.873 -1.115 6.110 1.00 0.66 N ATOM 529 CA LYS A 73 4.881 -2.220 6.234 1.00 0.76 C ATOM 530 C LYS A 73 4.385 -2.646 4.857 1.00 0.91 C ATOM 531 O LYS A 73 4.704 -2.054 3.848 1.00 1.73 O ATOM 532 CB LYS A 73 3.673 -1.752 7.017 1.00 0.77 C ATOM 533 CG LYS A 73 3.640 -0.245 6.975 1.00 0.76 C ATOM 534 CD LYS A 73 2.597 0.259 7.961 1.00 1.04 C ATOM 535 CE LYS A 73 3.246 0.435 9.331 1.00 1.48 C ATOM 536 NZ LYS A 73 2.184 0.683 10.342 1.00 2.14 N ATOM 0 H LYS A 73 5.813 -0.579 5.245 1.00 0.66 H new ATOM 0 HA LYS A 73 5.374 -3.051 6.739 1.00 0.76 H new ATOM 0 HB2 LYS A 73 2.759 -2.164 6.589 1.00 0.77 H new ATOM 0 HB3 LYS A 73 3.729 -2.103 8.048 1.00 0.77 H new ATOM 0 HG2 LYS A 73 4.621 0.159 7.226 1.00 0.76 H new ATOM 0 HG3 LYS A 73 3.402 0.098 5.968 1.00 0.76 H new ATOM 0 HD2 LYS A 73 2.182 1.207 7.617 1.00 1.04 H new ATOM 0 HD3 LYS A 73 1.769 -0.447 8.025 1.00 1.04 H new ATOM 0 HE2 LYS A 73 3.816 -0.456 9.595 1.00 1.48 H new ATOM 0 HE3 LYS A 73 3.948 1.268 9.311 1.00 1.48 H new ATOM 0 HZ1 LYS A 73 2.618 0.804 11.279 1.00 2.14 H new ATOM 0 HZ2 LYS A 73 1.659 1.545 10.090 1.00 2.14 H new ATOM 0 HZ3 LYS A 73 1.531 -0.126 10.365 1.00 2.14 H new ATOM 550 N GLY A 74 3.574 -3.660 4.816 1.00 1.05 N ATOM 551 CA GLY A 74 3.022 -4.120 3.518 1.00 1.31 C ATOM 552 C GLY A 74 4.133 -4.723 2.665 1.00 1.55 C ATOM 553 O GLY A 74 3.874 -5.345 1.657 1.00 2.18 O ATOM 0 H GLY A 74 3.268 -4.193 5.630 1.00 1.05 H new ATOM 0 HA2 GLY A 74 2.240 -4.860 3.688 1.00 1.31 H new ATOM 0 HA3 GLY A 74 2.561 -3.284 2.992 1.00 1.31 H new ATOM 557 N LEU A 75 5.372 -4.562 3.049 1.00 1.60 N ATOM 558 CA LEU A 75 6.459 -5.151 2.227 1.00 1.88 C ATOM 559 C LEU A 75 6.546 -6.658 2.513 1.00 2.13 C ATOM 560 O LEU A 75 7.086 -7.414 1.728 1.00 2.51 O ATOM 561 CB LEU A 75 7.784 -4.461 2.539 1.00 2.41 C ATOM 562 CG LEU A 75 8.356 -5.093 3.781 1.00 2.93 C ATOM 563 CD1 LEU A 75 9.441 -6.100 3.403 1.00 3.76 C ATOM 564 CD2 LEU A 75 8.939 -4.009 4.691 1.00 3.56 C ATOM 0 H LEU A 75 5.671 -4.056 3.883 1.00 1.60 H new ATOM 0 HA LEU A 75 6.243 -5.003 1.169 1.00 1.88 H new ATOM 0 HB2 LEU A 75 8.476 -4.568 1.703 1.00 2.41 H new ATOM 0 HB3 LEU A 75 7.631 -3.393 2.691 1.00 2.41 H new ATOM 0 HG LEU A 75 7.562 -5.616 4.314 1.00 2.93 H new ATOM 0 HD11 LEU A 75 9.849 -6.552 4.307 1.00 3.76 H new ATOM 0 HD12 LEU A 75 9.012 -6.877 2.771 1.00 3.76 H new ATOM 0 HD13 LEU A 75 10.238 -5.590 2.861 1.00 3.76 H new ATOM 0 HD21 LEU A 75 9.352 -4.470 5.588 1.00 3.56 H new ATOM 0 HD22 LEU A 75 9.728 -3.475 4.162 1.00 3.56 H new ATOM 0 HD23 LEU A 75 8.153 -3.308 4.972 1.00 3.56 H new ATOM 576 N PHE A 76 5.995 -7.109 3.616 1.00 2.54 N ATOM 577 CA PHE A 76 6.033 -8.575 3.923 1.00 3.42 C ATOM 578 C PHE A 76 4.678 -9.203 3.574 1.00 4.09 C ATOM 579 O PHE A 76 3.672 -8.540 3.760 1.00 4.51 O ATOM 580 CB PHE A 76 6.311 -8.794 5.413 1.00 4.10 C ATOM 581 CG PHE A 76 7.511 -9.689 5.590 1.00 4.58 C ATOM 582 CD1 PHE A 76 7.383 -11.078 5.459 1.00 4.90 C ATOM 583 CD2 PHE A 76 8.749 -9.126 5.900 1.00 5.16 C ATOM 584 CE1 PHE A 76 8.501 -11.901 5.639 1.00 5.67 C ATOM 585 CE2 PHE A 76 9.865 -9.944 6.085 1.00 5.89 C ATOM 586 CZ PHE A 76 9.742 -11.331 5.955 1.00 6.09 C ATOM 587 OXT PHE A 76 4.671 -10.340 3.131 1.00 4.57 O ATOM 0 H PHE A 76 5.524 -6.530 4.312 1.00 2.54 H new ATOM 0 HA PHE A 76 6.825 -9.039 3.335 1.00 3.42 H new ATOM 0 HB2 PHE A 76 6.487 -7.836 5.903 1.00 4.10 H new ATOM 0 HB3 PHE A 76 5.440 -9.242 5.891 1.00 4.10 H new ATOM 0 HD1 PHE A 76 6.424 -11.513 5.220 1.00 4.90 H new ATOM 0 HD2 PHE A 76 8.844 -8.055 5.997 1.00 5.16 H new ATOM 0 HE1 PHE A 76 8.408 -12.972 5.535 1.00 5.67 H new ATOM 0 HE2 PHE A 76 10.822 -9.506 6.328 1.00 5.89 H new ATOM 0 HZ PHE A 76 10.605 -11.964 6.098 1.00 6.09 H new TER 597 PHE A 76 END