USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 432 hydrogens (0 hets) HEADER ALBUMIN-BINDING PROTEIN 15-JAN-97 1PRB TITLE STRUCTURE OF AN ALBUMIN-BINDING DOMAIN, NMR, MINIMIZED TITLE 2 AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: PROTEIN PAB; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: ALBUMIN-BINDING DOMAIN, RESIDUES 213 - 265; COMPND 5 SYNONYM: GA MODULE; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: FINEGOLDIA MAGNA ATCC 29328; SOURCE 3 ORGANISM_TAXID: 334413; SOURCE 4 STRAIN: ALB8; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: BACTERIAL KEYWDS ALBUMIN-BINDING PROTEIN, BACTERIAL SURFACE PROTEINS, KEYWDS 2 EVOLUTION, MODULE SHUFFLING EXPDTA SOLUTION NMR AUTHOR M.U.JOHANSSON,M.DE CHATEAU,M.WIKSTROM,S.FORSEN,T.DRAKENBERG, AUTHOR 2 L.BJORCK REVDAT 3 24-FEB-09 1PRB 1 VERSN REVDAT 2 01-APR-03 1PRB 1 JRNL REVDAT 1 23-JUL-97 1PRB 0 JRNL AUTH M.U.JOHANSSON,M.DE CHATEAU,M.WIKSTROM,S.FORSEN, JRNL AUTH 2 T.DRAKENBERG,L.BJORCK JRNL TITL SOLUTION STRUCTURE OF THE ALBUMIN-BINDING GA JRNL TITL 2 MODULE: A VERSATILE BACTERIAL PROTEIN DOMAIN. JRNL REF J.MOL.BIOL. V. 266 859 1997 JRNL REFN ISSN 0022-2836 JRNL PMID 9086265 JRNL DOI 10.1006/JMBI.1996.0856 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH M.U.JOHANSSON,M.DE CHATEAU,L.BJORCK,S.FORSEN, REMARK 1 AUTH 2 T.DRAKENBERG,M.WIKSTROM REMARK 1 TITL THE GA MODULE, A MOBILE ALBUMIN-BINDING BACTERIAL REMARK 1 TITL 2 DOMAIN, ADOPTS A THREE-HELIX-BUNDLE STRUCTURE REMARK 1 REF FEBS LETT. V. 374 257 1995 REMARK 1 REFN ISSN 0014-5793 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1PRB 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) : 300 REMARK 210 PH : 6.0 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : COSY, R-COSY, TOCSY, 2Q, NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : OMEGA 500, UNITY 500 REMARK 210 SPECTROMETER MANUFACTURER : GENERAL ELECTRIC, VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR 3.1 REMARK 210 METHOD USED : DETAILS OF THE STRUCTURE REMARK 210 DETERMINATION AND ALL REMARK 210 STRUCTURAL STATISTICS ARE REMARK 210 GIVEN IN THE PAPER CITED ON REMARK 210 THE JRNL RECORDS ABOVE. THE REMARK 210 STRUCTURES ARE BASED ON 649 REMARK 210 INTERPROTON DISTANCE REMARK 210 CONSTRAINTS AND 26 DIHEDRAL REMARK 210 CONSTRAINTS. NO HYDROGEN BOND REMARK 210 CONSTRAINTS WERE USED. REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 200 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : THE AVERAGE STRUCTURE REMARK 210 PRESENTED IN THIS ENTRY IS REMARK 210 BASED ON 20 STRUCTURES REMARK 210 SELECTED ON THE BASIS OF REMARK 210 CONSTRAINT VIOLATIONS 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 TRP A 5 N LEU A 7 1.64 REMARK 500 OH TYR A 28 O ALA A 51 2.05 REMARK 500 OD1 ASN A 9 CG2 VAL A 38 2.16 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 ILE A 2 -5.76 79.81 REMARK 500 ASP A 3 -36.52 -34.42 REMARK 500 GLN A 4 -18.97 -42.89 REMARK 500 TRP A 5 -91.80 -26.27 REMARK 500 LEU A 6 -28.56 36.65 REMARK 500 LEU A 7 4.81 83.56 REMARK 500 LYS A 8 49.12 -77.55 REMARK 500 LYS A 11 -76.76 -53.04 REMARK 500 ALA A 35 -179.01 -41.48 REMARK 500 LYS A 36 -64.90 -97.42 REMARK 500 HIS A 52 -22.39 -175.40 REMARK 500 REMARK 500 REMARK: NULL DBREF 1PRB A 1 53 UNP Q51911 PAB_PEPMA 213 265 SEQRES 1 A 53 THR ILE ASP GLN TRP LEU LEU LYS ASN ALA LYS GLU ASP SEQRES 2 A 53 ALA ILE ALA GLU LEU LYS LYS ALA GLY ILE THR SER ASP SEQRES 3 A 53 PHE TYR PHE ASN ALA ILE ASN LYS ALA LYS THR VAL GLU SEQRES 4 A 53 GLU VAL ASN ALA LEU LYS ASN GLU ILE LEU LYS ALA HIS SEQRES 5 A 53 ALA HELIX 1 1 TRP A 5 LEU A 7 5 3 HELIX 2 2 ALA A 10 LEU A 18 1 9 HELIX 3 3 ASP A 26 LYS A 34 1 9 HELIX 4 4 VAL A 38 ILE A 48 1 11 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 TYR OH : rot -21:sc= -11.5! USER MOD Set 1.2: A 52 HIS :FLIP no HE2:sc= -14.2! C(o=-34!,f=-26!) USER MOD Single : A 1 THR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -1.54! C(o=-1.5!,f=-2.5!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 ASN : amide:sc= -24.5! C(o=-25!,f=-25!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0815 X(o=-0.082,f=-0.57) USER MOD Single : A 33 ASN : amide:sc= -1.16 X(o=-1.2,f=-1.2) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 112:sc= -0.0376 USER MOD Single : A 42 ASN :FLIP amide:sc= -1.02 F(o=-3.1!,f=-1) USER MOD Single : A 45 LYS NZ :NH3+ -135:sc= -22.4! (180deg=-26.9!) USER MOD Single : A 46 ASN : amide:sc= -0.036 K(o=-0.036,f=-1.7!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 23.710 -0.751 1.591 1.00 6.88 N ATOM 2 CA THR A 1 22.768 -1.772 1.045 1.00 6.49 C ATOM 3 C THR A 1 21.348 -1.202 1.011 1.00 5.61 C ATOM 4 O THR A 1 21.084 -0.193 0.387 1.00 5.71 O ATOM 5 CB THR A 1 22.777 -3.007 1.944 1.00 6.97 C ATOM 6 OG1 THR A 1 22.335 -4.133 1.199 1.00 7.22 O ATOM 7 CG2 THR A 1 21.836 -2.773 3.128 1.00 7.72 C ATOM 0 H1 THR A 1 24.673 -1.143 1.612 1.00 6.88 H new ATOM 0 H2 THR A 1 23.694 0.095 0.986 1.00 6.88 H new ATOM 0 H3 THR A 1 23.421 -0.492 2.556 1.00 6.88 H new ATOM 0 HA THR A 1 23.083 -2.040 0.036 1.00 6.49 H new ATOM 0 HB THR A 1 23.787 -3.190 2.312 1.00 6.97 H new ATOM 0 HG1 THR A 1 22.341 -4.928 1.773 1.00 7.22 H new ATOM 0 HG21 THR A 1 21.838 -3.651 3.774 1.00 7.72 H new ATOM 0 HG22 THR A 1 22.173 -1.905 3.695 1.00 7.72 H new ATOM 0 HG23 THR A 1 20.825 -2.596 2.760 1.00 7.72 H new ATOM 17 N ILE A 2 20.432 -1.850 1.683 1.00 5.01 N ATOM 18 CA ILE A 2 19.024 -1.361 1.705 1.00 4.27 C ATOM 19 C ILE A 2 18.316 -1.777 0.418 1.00 3.64 C ATOM 20 O ILE A 2 17.125 -1.586 0.264 1.00 3.19 O ATOM 21 CB ILE A 2 19.012 0.163 1.829 1.00 4.54 C ATOM 22 CG1 ILE A 2 17.582 0.640 2.090 1.00 4.69 C ATOM 23 CG2 ILE A 2 19.533 0.788 0.532 1.00 4.91 C ATOM 24 CD1 ILE A 2 16.738 0.437 0.833 1.00 4.97 C ATOM 0 H ILE A 2 20.601 -2.701 2.220 1.00 5.01 H new ATOM 0 HA ILE A 2 18.504 -1.796 2.559 1.00 4.27 H new ATOM 0 HB ILE A 2 19.653 0.465 2.657 1.00 4.54 H new ATOM 0 HG12 ILE A 2 17.150 0.087 2.924 1.00 4.69 H new ATOM 0 HG13 ILE A 2 17.585 1.693 2.373 1.00 4.69 H new ATOM 0 HG21 ILE A 2 19.524 1.874 0.622 1.00 4.91 H new ATOM 0 HG22 ILE A 2 20.552 0.448 0.348 1.00 4.91 H new ATOM 0 HG23 ILE A 2 18.895 0.487 -0.299 1.00 4.91 H new ATOM 0 HD11 ILE A 2 15.719 0.777 1.020 1.00 4.97 H new ATOM 0 HD12 ILE A 2 17.167 1.010 0.011 1.00 4.97 H new ATOM 0 HD13 ILE A 2 16.725 -0.621 0.570 1.00 4.97 H new ATOM 36 N ASP A 3 19.031 -2.354 -0.504 1.00 3.92 N ATOM 37 CA ASP A 3 18.384 -2.788 -1.770 1.00 3.82 C ATOM 38 C ASP A 3 16.962 -3.251 -1.466 1.00 3.34 C ATOM 39 O ASP A 3 16.049 -3.025 -2.236 1.00 3.48 O ATOM 40 CB ASP A 3 19.177 -3.940 -2.384 1.00 4.79 C ATOM 41 CG ASP A 3 19.465 -3.630 -3.852 1.00 5.55 C ATOM 42 OD1 ASP A 3 18.610 -3.912 -4.675 1.00 6.02 O ATOM 43 OD2 ASP A 3 20.535 -3.114 -4.129 1.00 6.00 O ATOM 0 H ASP A 3 20.031 -2.543 -0.436 1.00 3.92 H new ATOM 0 HA ASP A 3 18.359 -1.957 -2.475 1.00 3.82 H new ATOM 0 HB2 ASP A 3 20.111 -4.084 -1.841 1.00 4.79 H new ATOM 0 HB3 ASP A 3 18.614 -4.869 -2.301 1.00 4.79 H new ATOM 48 N GLN A 4 16.757 -3.886 -0.342 1.00 3.24 N ATOM 49 CA GLN A 4 15.381 -4.338 0.003 1.00 3.45 C ATOM 50 C GLN A 4 14.413 -3.211 -0.343 1.00 2.91 C ATOM 51 O GLN A 4 13.224 -3.413 -0.490 1.00 3.54 O ATOM 52 CB GLN A 4 15.295 -4.636 1.502 1.00 4.15 C ATOM 53 CG GLN A 4 16.288 -5.738 1.864 1.00 5.07 C ATOM 54 CD GLN A 4 17.574 -5.100 2.387 1.00 5.70 C ATOM 55 OE1 GLN A 4 17.529 -4.168 3.166 1.00 6.03 O ATOM 56 NE2 GLN A 4 18.726 -5.563 1.990 1.00 6.25 N ATOM 0 H GLN A 4 17.477 -4.109 0.345 1.00 3.24 H new ATOM 0 HA GLN A 4 15.132 -5.242 -0.552 1.00 3.45 H new ATOM 0 HB2 GLN A 4 15.512 -3.735 2.075 1.00 4.15 H new ATOM 0 HB3 GLN A 4 14.283 -4.944 1.764 1.00 4.15 H new ATOM 0 HG2 GLN A 4 15.860 -6.396 2.620 1.00 5.07 H new ATOM 0 HG3 GLN A 4 16.502 -6.353 0.990 1.00 5.07 H new ATOM 0 HE21 GLN A 4 18.763 -6.345 1.336 1.00 6.25 H new ATOM 0 HE22 GLN A 4 19.590 -5.143 2.333 1.00 6.25 H new ATOM 65 N TRP A 5 14.932 -2.020 -0.476 1.00 2.16 N ATOM 66 CA TRP A 5 14.079 -0.853 -0.816 1.00 2.23 C ATOM 67 C TRP A 5 12.838 -1.325 -1.578 1.00 1.78 C ATOM 68 O TRP A 5 11.832 -1.666 -0.989 1.00 2.52 O ATOM 69 CB TRP A 5 14.892 0.106 -1.690 1.00 2.61 C ATOM 70 CG TRP A 5 14.368 1.495 -1.545 1.00 3.01 C ATOM 71 CD1 TRP A 5 14.899 2.445 -0.744 1.00 3.80 C ATOM 72 CD2 TRP A 5 13.226 2.105 -2.206 1.00 3.23 C ATOM 73 NE1 TRP A 5 14.153 3.604 -0.872 1.00 4.50 N ATOM 74 CE2 TRP A 5 13.110 3.443 -1.762 1.00 4.28 C ATOM 75 CE3 TRP A 5 12.288 1.631 -3.142 1.00 2.96 C ATOM 76 CZ2 TRP A 5 12.098 4.282 -2.229 1.00 5.05 C ATOM 77 CZ3 TRP A 5 11.268 2.472 -3.614 1.00 3.81 C ATOM 78 CH2 TRP A 5 11.173 3.795 -3.159 1.00 4.84 C ATOM 0 H TRP A 5 15.923 -1.807 -0.361 1.00 2.16 H new ATOM 0 HA TRP A 5 13.759 -0.346 0.094 1.00 2.23 H new ATOM 0 HB2 TRP A 5 15.943 0.073 -1.401 1.00 2.61 H new ATOM 0 HB3 TRP A 5 14.838 -0.205 -2.733 1.00 2.61 H new ATOM 0 HD1 TRP A 5 15.763 2.320 -0.108 1.00 3.80 H new ATOM 0 HE1 TRP A 5 14.350 4.470 -0.371 1.00 4.50 H new ATOM 0 HE3 TRP A 5 12.353 0.614 -3.499 1.00 2.96 H new ATOM 0 HZ2 TRP A 5 12.029 5.300 -1.875 1.00 5.05 H new ATOM 0 HZ3 TRP A 5 10.553 2.098 -4.331 1.00 3.81 H new ATOM 0 HH2 TRP A 5 10.386 4.438 -3.526 1.00 4.84 H new ATOM 89 N LEU A 6 12.903 -1.354 -2.881 1.00 1.29 N ATOM 90 CA LEU A 6 11.728 -1.808 -3.677 1.00 1.64 C ATOM 91 C LEU A 6 10.435 -1.331 -3.010 1.00 1.64 C ATOM 92 O LEU A 6 9.432 -1.116 -3.661 1.00 2.22 O ATOM 93 CB LEU A 6 11.734 -3.333 -3.747 1.00 2.12 C ATOM 94 CG LEU A 6 13.179 -3.829 -3.843 1.00 2.83 C ATOM 95 CD1 LEU A 6 13.194 -5.239 -4.436 1.00 3.43 C ATOM 96 CD2 LEU A 6 13.985 -2.889 -4.745 1.00 3.69 C ATOM 0 H LEU A 6 13.719 -1.083 -3.429 1.00 1.29 H new ATOM 0 HA LEU A 6 11.785 -1.391 -4.683 1.00 1.64 H new ATOM 0 HB2 LEU A 6 11.252 -3.751 -2.863 1.00 2.12 H new ATOM 0 HB3 LEU A 6 11.163 -3.671 -4.612 1.00 2.12 H new ATOM 0 HG LEU A 6 13.623 -3.846 -2.848 1.00 2.83 H new ATOM 0 HD11 LEU A 6 14.222 -5.594 -4.505 1.00 3.43 H new ATOM 0 HD12 LEU A 6 12.621 -5.909 -3.795 1.00 3.43 H new ATOM 0 HD13 LEU A 6 12.749 -5.220 -5.431 1.00 3.43 H new ATOM 0 HD21 LEU A 6 15.014 -3.243 -4.813 1.00 3.69 H new ATOM 0 HD22 LEU A 6 13.541 -2.871 -5.740 1.00 3.69 H new ATOM 0 HD23 LEU A 6 13.974 -1.883 -4.325 1.00 3.69 H new ATOM 108 N LEU A 7 10.451 -1.168 -1.716 1.00 1.36 N ATOM 109 CA LEU A 7 9.226 -0.710 -1.004 1.00 1.50 C ATOM 110 C LEU A 7 8.320 -1.909 -0.724 1.00 1.56 C ATOM 111 O LEU A 7 7.219 -1.765 -0.231 1.00 2.24 O ATOM 112 CB LEU A 7 8.475 0.300 -1.873 1.00 1.64 C ATOM 113 CG LEU A 7 7.016 0.368 -1.422 1.00 1.82 C ATOM 114 CD1 LEU A 7 6.774 1.676 -0.669 1.00 2.04 C ATOM 115 CD2 LEU A 7 6.101 0.308 -2.647 1.00 2.24 C ATOM 0 H LEU A 7 11.262 -1.333 -1.120 1.00 1.36 H new ATOM 0 HA LEU A 7 9.511 -0.239 -0.063 1.00 1.50 H new ATOM 0 HB2 LEU A 7 8.939 1.283 -1.792 1.00 1.64 H new ATOM 0 HB3 LEU A 7 8.530 0.007 -2.921 1.00 1.64 H new ATOM 0 HG LEU A 7 6.800 -0.474 -0.764 1.00 1.82 H new ATOM 0 HD11 LEU A 7 5.734 1.724 -0.348 1.00 2.04 H new ATOM 0 HD12 LEU A 7 7.426 1.719 0.204 1.00 2.04 H new ATOM 0 HD13 LEU A 7 6.990 2.519 -1.325 1.00 2.04 H new ATOM 0 HD21 LEU A 7 5.060 0.356 -2.327 1.00 2.24 H new ATOM 0 HD22 LEU A 7 6.318 1.150 -3.305 1.00 2.24 H new ATOM 0 HD23 LEU A 7 6.272 -0.625 -3.184 1.00 2.24 H new ATOM 127 N LYS A 8 8.770 -3.093 -1.038 1.00 1.51 N ATOM 128 CA LYS A 8 7.926 -4.297 -0.793 1.00 1.52 C ATOM 129 C LYS A 8 7.963 -4.666 0.690 1.00 1.55 C ATOM 130 O LYS A 8 8.174 -5.807 1.049 1.00 1.89 O ATOM 131 CB LYS A 8 8.453 -5.470 -1.616 1.00 1.58 C ATOM 132 CG LYS A 8 8.287 -5.167 -3.106 1.00 1.63 C ATOM 133 CD LYS A 8 7.927 -6.454 -3.849 1.00 1.91 C ATOM 134 CE LYS A 8 8.448 -6.380 -5.286 1.00 1.97 C ATOM 135 NZ LYS A 8 8.413 -7.739 -5.897 1.00 2.55 N ATOM 0 H LYS A 8 9.683 -3.279 -1.453 1.00 1.51 H new ATOM 0 HA LYS A 8 6.900 -4.075 -1.086 1.00 1.52 H new ATOM 0 HB2 LYS A 8 9.504 -5.646 -1.385 1.00 1.58 H new ATOM 0 HB3 LYS A 8 7.913 -6.381 -1.357 1.00 1.58 H new ATOM 0 HG2 LYS A 8 7.507 -4.420 -3.252 1.00 1.63 H new ATOM 0 HG3 LYS A 8 9.209 -4.748 -3.508 1.00 1.63 H new ATOM 0 HD2 LYS A 8 8.360 -7.314 -3.338 1.00 1.91 H new ATOM 0 HD3 LYS A 8 6.846 -6.595 -3.850 1.00 1.91 H new ATOM 0 HE2 LYS A 8 7.838 -5.691 -5.870 1.00 1.97 H new ATOM 0 HE3 LYS A 8 9.466 -5.991 -5.296 1.00 1.97 H new ATOM 0 HZ1 LYS A 8 8.767 -7.690 -6.874 1.00 2.55 H new ATOM 0 HZ2 LYS A 8 9.012 -8.384 -5.344 1.00 2.55 H new ATOM 0 HZ3 LYS A 8 7.435 -8.093 -5.901 1.00 2.55 H new ATOM 149 N ASN A 9 7.749 -3.717 1.555 1.00 1.49 N ATOM 150 CA ASN A 9 7.762 -4.027 3.011 1.00 1.53 C ATOM 151 C ASN A 9 6.344 -3.873 3.563 1.00 1.39 C ATOM 152 O ASN A 9 5.751 -4.814 4.050 1.00 1.34 O ATOM 153 CB ASN A 9 8.707 -3.068 3.737 1.00 1.62 C ATOM 154 CG ASN A 9 8.348 -1.625 3.382 1.00 1.45 C ATOM 155 OD1 ASN A 9 8.188 -0.796 4.254 1.00 1.78 O ATOM 156 ND2 ASN A 9 8.216 -1.287 2.128 1.00 1.60 N ATOM 0 H ASN A 9 7.566 -2.742 1.318 1.00 1.49 H new ATOM 0 HA ASN A 9 8.109 -5.048 3.167 1.00 1.53 H new ATOM 0 HB2 ASN A 9 8.635 -3.217 4.814 1.00 1.62 H new ATOM 0 HB3 ASN A 9 9.739 -3.276 3.455 1.00 1.62 H new ATOM 0 HD21 ASN A 9 7.978 -0.326 1.881 1.00 1.60 H new ATOM 0 HD22 ASN A 9 8.350 -1.984 1.395 1.00 1.60 H new ATOM 163 N ALA A 10 5.792 -2.695 3.478 1.00 1.41 N ATOM 164 CA ALA A 10 4.408 -2.485 3.984 1.00 1.34 C ATOM 165 C ALA A 10 3.414 -2.984 2.935 1.00 1.25 C ATOM 166 O ALA A 10 2.217 -2.828 3.073 1.00 1.20 O ATOM 167 CB ALA A 10 4.177 -0.995 4.240 1.00 1.43 C ATOM 0 H ALA A 10 6.239 -1.869 3.080 1.00 1.41 H new ATOM 0 HA ALA A 10 4.269 -3.034 4.915 1.00 1.34 H new ATOM 0 HB1 ALA A 10 3.163 -0.842 4.610 1.00 1.43 H new ATOM 0 HB2 ALA A 10 4.892 -0.638 4.981 1.00 1.43 H new ATOM 0 HB3 ALA A 10 4.311 -0.441 3.311 1.00 1.43 H new ATOM 173 N LYS A 11 3.904 -3.583 1.883 1.00 1.29 N ATOM 174 CA LYS A 11 2.991 -4.088 0.822 1.00 1.27 C ATOM 175 C LYS A 11 1.922 -4.986 1.448 1.00 1.14 C ATOM 176 O LYS A 11 0.788 -4.588 1.621 1.00 1.06 O ATOM 177 CB LYS A 11 3.798 -4.892 -0.198 1.00 1.49 C ATOM 178 CG LYS A 11 3.597 -4.297 -1.592 1.00 1.42 C ATOM 179 CD LYS A 11 4.175 -5.252 -2.637 1.00 1.75 C ATOM 180 CE LYS A 11 3.065 -5.703 -3.589 1.00 1.90 C ATOM 181 NZ LYS A 11 3.185 -7.169 -3.828 1.00 2.34 N ATOM 0 H LYS A 11 4.897 -3.744 1.714 1.00 1.29 H new ATOM 0 HA LYS A 11 2.509 -3.246 0.326 1.00 1.27 H new ATOM 0 HB2 LYS A 11 4.855 -4.877 0.066 1.00 1.49 H new ATOM 0 HB3 LYS A 11 3.481 -5.935 -0.187 1.00 1.49 H new ATOM 0 HG2 LYS A 11 2.536 -4.132 -1.780 1.00 1.42 H new ATOM 0 HG3 LYS A 11 4.087 -3.326 -1.660 1.00 1.42 H new ATOM 0 HD2 LYS A 11 4.969 -4.758 -3.196 1.00 1.75 H new ATOM 0 HD3 LYS A 11 4.621 -6.117 -2.147 1.00 1.75 H new ATOM 0 HE2 LYS A 11 2.089 -5.471 -3.163 1.00 1.90 H new ATOM 0 HE3 LYS A 11 3.138 -5.162 -4.533 1.00 1.90 H new ATOM 0 HZ1 LYS A 11 2.432 -7.478 -4.475 1.00 2.34 H new ATOM 0 HZ2 LYS A 11 4.112 -7.377 -4.251 1.00 2.34 H new ATOM 0 HZ3 LYS A 11 3.095 -7.676 -2.925 1.00 2.34 H new ATOM 195 N GLU A 12 2.274 -6.196 1.787 1.00 1.31 N ATOM 196 CA GLU A 12 1.275 -7.120 2.397 1.00 1.30 C ATOM 197 C GLU A 12 0.872 -6.605 3.779 1.00 1.21 C ATOM 198 O GLU A 12 -0.286 -6.623 4.146 1.00 1.16 O ATOM 199 CB GLU A 12 1.888 -8.514 2.537 1.00 1.61 C ATOM 200 CG GLU A 12 0.981 -9.537 1.852 1.00 1.79 C ATOM 201 CD GLU A 12 1.772 -10.817 1.573 1.00 2.18 C ATOM 202 OE1 GLU A 12 1.930 -11.603 2.492 1.00 2.88 O ATOM 203 OE2 GLU A 12 2.205 -10.988 0.446 1.00 2.37 O ATOM 0 H GLU A 12 3.209 -6.585 1.668 1.00 1.31 H new ATOM 0 HA GLU A 12 0.394 -7.169 1.757 1.00 1.30 H new ATOM 0 HB2 GLU A 12 2.881 -8.534 2.088 1.00 1.61 H new ATOM 0 HB3 GLU A 12 2.009 -8.766 3.590 1.00 1.61 H new ATOM 0 HG2 GLU A 12 0.122 -9.759 2.486 1.00 1.79 H new ATOM 0 HG3 GLU A 12 0.592 -9.127 0.920 1.00 1.79 H new ATOM 210 N ASP A 13 1.820 -6.152 4.552 1.00 1.27 N ATOM 211 CA ASP A 13 1.493 -5.643 5.913 1.00 1.28 C ATOM 212 C ASP A 13 0.245 -4.760 5.848 1.00 1.15 C ATOM 213 O ASP A 13 -0.729 -4.993 6.537 1.00 1.18 O ATOM 214 CB ASP A 13 2.669 -4.822 6.443 1.00 1.45 C ATOM 215 CG ASP A 13 3.413 -5.627 7.511 1.00 1.65 C ATOM 216 OD1 ASP A 13 3.849 -6.723 7.202 1.00 1.92 O ATOM 217 OD2 ASP A 13 3.533 -5.132 8.620 1.00 2.26 O ATOM 0 H ASP A 13 2.807 -6.112 4.300 1.00 1.27 H new ATOM 0 HA ASP A 13 1.304 -6.486 6.578 1.00 1.28 H new ATOM 0 HB2 ASP A 13 3.346 -4.567 5.627 1.00 1.45 H new ATOM 0 HB3 ASP A 13 2.310 -3.883 6.864 1.00 1.45 H new ATOM 222 N ALA A 14 0.269 -3.746 5.029 1.00 1.13 N ATOM 223 CA ALA A 14 -0.912 -2.843 4.923 1.00 1.04 C ATOM 224 C ALA A 14 -2.065 -3.580 4.240 1.00 0.94 C ATOM 225 O ALA A 14 -3.135 -3.730 4.797 1.00 0.98 O ATOM 226 CB ALA A 14 -0.536 -1.613 4.096 1.00 1.08 C ATOM 0 H ALA A 14 1.056 -3.503 4.428 1.00 1.13 H new ATOM 0 HA ALA A 14 -1.222 -2.534 5.921 1.00 1.04 H new ATOM 0 HB1 ALA A 14 -1.398 -0.951 4.017 1.00 1.08 H new ATOM 0 HB2 ALA A 14 0.284 -1.085 4.582 1.00 1.08 H new ATOM 0 HB3 ALA A 14 -0.226 -1.926 3.099 1.00 1.08 H new ATOM 232 N ILE A 15 -1.859 -4.038 3.037 1.00 0.91 N ATOM 233 CA ILE A 15 -2.945 -4.761 2.318 1.00 0.88 C ATOM 234 C ILE A 15 -3.551 -5.825 3.235 1.00 0.92 C ATOM 235 O ILE A 15 -4.725 -6.129 3.157 1.00 0.92 O ATOM 236 CB ILE A 15 -2.371 -5.443 1.079 1.00 0.95 C ATOM 237 CG1 ILE A 15 -1.928 -4.385 0.067 1.00 0.95 C ATOM 238 CG2 ILE A 15 -3.446 -6.329 0.451 1.00 1.02 C ATOM 239 CD1 ILE A 15 -1.111 -5.051 -1.042 1.00 1.04 C ATOM 0 H ILE A 15 -0.985 -3.943 2.520 1.00 0.91 H new ATOM 0 HA ILE A 15 -3.715 -4.047 2.024 1.00 0.88 H new ATOM 0 HB ILE A 15 -1.512 -6.051 1.363 1.00 0.95 H new ATOM 0 HG12 ILE A 15 -2.799 -3.886 -0.358 1.00 0.95 H new ATOM 0 HG13 ILE A 15 -1.332 -3.619 0.563 1.00 0.95 H new ATOM 0 HG21 ILE A 15 -3.042 -6.819 -0.435 1.00 1.02 H new ATOM 0 HG22 ILE A 15 -3.762 -7.084 1.171 1.00 1.02 H new ATOM 0 HG23 ILE A 15 -4.302 -5.717 0.168 1.00 1.02 H new ATOM 0 HD11 ILE A 15 -0.795 -4.298 -1.764 1.00 1.04 H new ATOM 0 HD12 ILE A 15 -0.233 -5.530 -0.609 1.00 1.04 H new ATOM 0 HD13 ILE A 15 -1.723 -5.801 -1.544 1.00 1.04 H new ATOM 251 N ALA A 16 -2.760 -6.397 4.099 1.00 1.00 N ATOM 252 CA ALA A 16 -3.292 -7.445 5.016 1.00 1.08 C ATOM 253 C ALA A 16 -4.360 -6.827 5.915 1.00 1.11 C ATOM 254 O ALA A 16 -5.218 -7.508 6.440 1.00 1.33 O ATOM 255 CB ALA A 16 -2.156 -7.999 5.878 1.00 1.24 C ATOM 0 H ALA A 16 -1.769 -6.185 4.210 1.00 1.00 H new ATOM 0 HA ALA A 16 -3.727 -8.256 4.432 1.00 1.08 H new ATOM 0 HB1 ALA A 16 -2.548 -8.765 6.547 1.00 1.24 H new ATOM 0 HB2 ALA A 16 -1.391 -8.435 5.235 1.00 1.24 H new ATOM 0 HB3 ALA A 16 -1.719 -7.192 6.466 1.00 1.24 H new ATOM 261 N GLU A 17 -4.313 -5.538 6.092 1.00 1.08 N ATOM 262 CA GLU A 17 -5.321 -4.865 6.949 1.00 1.16 C ATOM 263 C GLU A 17 -6.384 -4.227 6.052 1.00 1.12 C ATOM 264 O GLU A 17 -7.320 -3.608 6.519 1.00 1.28 O ATOM 265 CB GLU A 17 -4.626 -3.787 7.780 1.00 1.32 C ATOM 266 CG GLU A 17 -5.675 -2.873 8.410 1.00 1.89 C ATOM 267 CD GLU A 17 -5.160 -2.358 9.755 1.00 2.24 C ATOM 268 OE1 GLU A 17 -3.959 -2.400 9.963 1.00 2.82 O ATOM 269 OE2 GLU A 17 -5.976 -1.929 10.555 1.00 2.56 O ATOM 0 H GLU A 17 -3.616 -4.920 5.677 1.00 1.08 H new ATOM 0 HA GLU A 17 -5.794 -5.585 7.616 1.00 1.16 H new ATOM 0 HB2 GLU A 17 -4.017 -4.249 8.557 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -3.953 -3.205 7.150 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -5.890 -2.036 7.746 1.00 1.89 H new ATOM 0 HG3 GLU A 17 -6.609 -3.416 8.550 1.00 1.89 H new ATOM 276 N LEU A 18 -6.242 -4.380 4.763 1.00 1.02 N ATOM 277 CA LEU A 18 -7.236 -3.791 3.822 1.00 1.05 C ATOM 278 C LEU A 18 -8.254 -4.860 3.423 1.00 0.94 C ATOM 279 O LEU A 18 -9.447 -4.682 3.565 1.00 1.03 O ATOM 280 CB LEU A 18 -6.514 -3.288 2.570 1.00 1.12 C ATOM 281 CG LEU A 18 -5.834 -1.952 2.873 1.00 1.64 C ATOM 282 CD1 LEU A 18 -6.738 -0.806 2.414 1.00 2.38 C ATOM 283 CD2 LEU A 18 -5.588 -1.839 4.380 1.00 1.98 C ATOM 0 H LEU A 18 -5.477 -4.890 4.320 1.00 1.02 H new ATOM 0 HA LEU A 18 -7.749 -2.961 4.307 1.00 1.05 H new ATOM 0 HB2 LEU A 18 -5.774 -4.019 2.246 1.00 1.12 H new ATOM 0 HB3 LEU A 18 -7.224 -3.169 1.751 1.00 1.12 H new ATOM 0 HG LEU A 18 -4.882 -1.897 2.344 1.00 1.64 H new ATOM 0 HD11 LEU A 18 -6.255 0.147 2.629 1.00 2.38 H new ATOM 0 HD12 LEU A 18 -6.915 -0.889 1.342 1.00 2.38 H new ATOM 0 HD13 LEU A 18 -7.689 -0.858 2.944 1.00 2.38 H new ATOM 0 HD21 LEU A 18 -5.103 -0.888 4.599 1.00 1.98 H new ATOM 0 HD22 LEU A 18 -6.540 -1.892 4.909 1.00 1.98 H new ATOM 0 HD23 LEU A 18 -4.946 -2.657 4.706 1.00 1.98 H new ATOM 295 N LYS A 19 -7.789 -5.970 2.918 1.00 0.87 N ATOM 296 CA LYS A 19 -8.723 -7.054 2.502 1.00 0.90 C ATOM 297 C LYS A 19 -9.788 -7.264 3.581 1.00 0.98 C ATOM 298 O LYS A 19 -10.927 -7.568 3.290 1.00 1.17 O ATOM 299 CB LYS A 19 -7.940 -8.352 2.302 1.00 0.96 C ATOM 300 CG LYS A 19 -8.917 -9.506 2.065 1.00 1.43 C ATOM 301 CD LYS A 19 -8.196 -10.837 2.284 1.00 1.86 C ATOM 302 CE LYS A 19 -6.913 -10.866 1.451 1.00 2.42 C ATOM 303 NZ LYS A 19 -6.746 -12.217 0.843 1.00 3.13 N ATOM 0 H LYS A 19 -6.800 -6.173 2.775 1.00 0.87 H new ATOM 0 HA LYS A 19 -9.208 -6.771 1.568 1.00 0.90 H new ATOM 0 HB2 LYS A 19 -7.264 -8.254 1.453 1.00 0.96 H new ATOM 0 HB3 LYS A 19 -7.324 -8.557 3.178 1.00 0.96 H new ATOM 0 HG2 LYS A 19 -9.765 -9.424 2.744 1.00 1.43 H new ATOM 0 HG3 LYS A 19 -9.314 -9.458 1.051 1.00 1.43 H new ATOM 0 HD2 LYS A 19 -7.959 -10.965 3.340 1.00 1.86 H new ATOM 0 HD3 LYS A 19 -8.845 -11.665 2.000 1.00 1.86 H new ATOM 0 HE2 LYS A 19 -6.956 -10.107 0.670 1.00 2.42 H new ATOM 0 HE3 LYS A 19 -6.054 -10.629 2.078 1.00 2.42 H new ATOM 0 HZ1 LYS A 19 -5.874 -12.237 0.277 1.00 3.13 H new ATOM 0 HZ2 LYS A 19 -6.686 -12.932 1.596 1.00 3.13 H new ATOM 0 HZ3 LYS A 19 -7.561 -12.426 0.231 1.00 3.13 H new ATOM 317 N LYS A 20 -9.427 -7.108 4.826 1.00 0.95 N ATOM 318 CA LYS A 20 -10.421 -7.303 5.919 1.00 1.10 C ATOM 319 C LYS A 20 -11.265 -6.035 6.076 1.00 1.24 C ATOM 320 O LYS A 20 -12.416 -6.089 6.463 1.00 1.45 O ATOM 321 CB LYS A 20 -9.687 -7.597 7.230 1.00 1.18 C ATOM 322 CG LYS A 20 -10.500 -8.590 8.063 1.00 1.82 C ATOM 323 CD LYS A 20 -9.550 -9.502 8.843 1.00 2.16 C ATOM 324 CE LYS A 20 -9.485 -9.047 10.303 1.00 2.71 C ATOM 325 NZ LYS A 20 -10.265 -9.990 11.154 1.00 3.47 N ATOM 0 H LYS A 20 -8.488 -6.854 5.133 1.00 0.95 H new ATOM 0 HA LYS A 20 -11.072 -8.142 5.673 1.00 1.10 H new ATOM 0 HB2 LYS A 20 -8.699 -8.006 7.021 1.00 1.18 H new ATOM 0 HB3 LYS A 20 -9.538 -6.674 7.790 1.00 1.18 H new ATOM 0 HG2 LYS A 20 -11.153 -8.054 8.751 1.00 1.82 H new ATOM 0 HG3 LYS A 20 -11.141 -9.186 7.414 1.00 1.82 H new ATOM 0 HD2 LYS A 20 -9.894 -10.535 8.788 1.00 2.16 H new ATOM 0 HD3 LYS A 20 -8.555 -9.474 8.398 1.00 2.16 H new ATOM 0 HE2 LYS A 20 -8.448 -9.011 10.638 1.00 2.71 H new ATOM 0 HE3 LYS A 20 -9.886 -8.038 10.399 1.00 2.71 H new ATOM 0 HZ1 LYS A 20 -10.221 -9.680 12.146 1.00 3.47 H new ATOM 0 HZ2 LYS A 20 -11.256 -10.003 10.839 1.00 3.47 H new ATOM 0 HZ3 LYS A 20 -9.863 -10.946 11.071 1.00 3.47 H new ATOM 339 N ALA A 21 -10.706 -4.894 5.777 1.00 1.21 N ATOM 340 CA ALA A 21 -11.481 -3.627 5.907 1.00 1.40 C ATOM 341 C ALA A 21 -12.717 -3.692 5.009 1.00 1.46 C ATOM 342 O ALA A 21 -13.653 -2.933 5.167 1.00 1.72 O ATOM 343 CB ALA A 21 -10.605 -2.446 5.483 1.00 1.35 C ATOM 0 H ALA A 21 -9.747 -4.784 5.448 1.00 1.21 H new ATOM 0 HA ALA A 21 -11.790 -3.496 6.944 1.00 1.40 H new ATOM 0 HB1 ALA A 21 -11.172 -1.520 5.578 1.00 1.35 H new ATOM 0 HB2 ALA A 21 -9.723 -2.399 6.122 1.00 1.35 H new ATOM 0 HB3 ALA A 21 -10.295 -2.577 4.446 1.00 1.35 H new ATOM 349 N GLY A 22 -12.729 -4.595 4.066 1.00 1.32 N ATOM 350 CA GLY A 22 -13.906 -4.709 3.158 1.00 1.48 C ATOM 351 C GLY A 22 -13.532 -4.186 1.769 1.00 1.34 C ATOM 352 O GLY A 22 -14.157 -4.519 0.781 1.00 1.62 O ATOM 0 H GLY A 22 -11.975 -5.258 3.885 1.00 1.32 H new ATOM 0 HA2 GLY A 22 -14.229 -5.748 3.092 1.00 1.48 H new ATOM 0 HA3 GLY A 22 -14.745 -4.140 3.559 1.00 1.48 H new ATOM 356 N ILE A 23 -12.517 -3.370 1.687 1.00 1.06 N ATOM 357 CA ILE A 23 -12.103 -2.826 0.362 1.00 0.97 C ATOM 358 C ILE A 23 -11.334 -3.898 -0.412 1.00 0.92 C ATOM 359 O ILE A 23 -10.369 -4.454 0.072 1.00 0.98 O ATOM 360 CB ILE A 23 -11.206 -1.605 0.571 1.00 0.88 C ATOM 361 CG1 ILE A 23 -11.892 -0.627 1.528 1.00 1.05 C ATOM 362 CG2 ILE A 23 -10.959 -0.916 -0.773 1.00 1.26 C ATOM 363 CD1 ILE A 23 -11.062 0.653 1.633 1.00 0.97 C ATOM 0 H ILE A 23 -11.957 -3.056 2.479 1.00 1.06 H new ATOM 0 HA ILE A 23 -12.988 -2.535 -0.204 1.00 0.97 H new ATOM 0 HB ILE A 23 -10.254 -1.922 0.996 1.00 0.88 H new ATOM 0 HG12 ILE A 23 -12.895 -0.394 1.169 1.00 1.05 H new ATOM 0 HG13 ILE A 23 -12.003 -1.082 2.512 1.00 1.05 H new ATOM 0 HG21 ILE A 23 -10.320 -0.046 -0.624 1.00 1.26 H new ATOM 0 HG22 ILE A 23 -10.471 -1.612 -1.455 1.00 1.26 H new ATOM 0 HG23 ILE A 23 -11.911 -0.598 -1.199 1.00 1.26 H new ATOM 0 HD11 ILE A 23 -11.551 1.349 2.315 1.00 0.97 H new ATOM 0 HD12 ILE A 23 -10.068 0.412 2.011 1.00 0.97 H new ATOM 0 HD13 ILE A 23 -10.974 1.111 0.648 1.00 0.97 H new ATOM 375 N THR A 24 -11.753 -4.191 -1.613 1.00 0.98 N ATOM 376 CA THR A 24 -11.045 -5.226 -2.417 1.00 1.02 C ATOM 377 C THR A 24 -10.672 -4.644 -3.781 1.00 1.00 C ATOM 378 O THR A 24 -10.308 -5.359 -4.694 1.00 1.12 O ATOM 379 CB THR A 24 -11.961 -6.437 -2.611 1.00 1.24 C ATOM 380 OG1 THR A 24 -13.316 -6.009 -2.606 1.00 1.37 O ATOM 381 CG2 THR A 24 -11.735 -7.436 -1.477 1.00 1.38 C ATOM 0 H THR A 24 -12.555 -3.758 -2.072 1.00 0.98 H new ATOM 0 HA THR A 24 -10.140 -5.536 -1.895 1.00 1.02 H new ATOM 0 HB THR A 24 -11.735 -6.916 -3.564 1.00 1.24 H new ATOM 0 HG1 THR A 24 -13.904 -6.783 -2.732 1.00 1.37 H new ATOM 0 HG21 THR A 24 -12.388 -8.298 -1.616 1.00 1.38 H new ATOM 0 HG22 THR A 24 -10.695 -7.763 -1.482 1.00 1.38 H new ATOM 0 HG23 THR A 24 -11.961 -6.960 -0.523 1.00 1.38 H new ATOM 389 N SER A 25 -10.759 -3.350 -3.928 1.00 0.92 N ATOM 390 CA SER A 25 -10.407 -2.723 -5.233 1.00 0.94 C ATOM 391 C SER A 25 -8.928 -2.974 -5.533 1.00 0.86 C ATOM 392 O SER A 25 -8.113 -3.074 -4.638 1.00 0.93 O ATOM 393 CB SER A 25 -10.667 -1.217 -5.162 1.00 0.90 C ATOM 394 OG SER A 25 -11.892 -0.920 -5.819 1.00 1.30 O ATOM 0 H SER A 25 -11.059 -2.700 -3.201 1.00 0.92 H new ATOM 0 HA SER A 25 -11.018 -3.158 -6.024 1.00 0.94 H new ATOM 0 HB2 SER A 25 -10.711 -0.893 -4.122 1.00 0.90 H new ATOM 0 HB3 SER A 25 -9.848 -0.672 -5.632 1.00 0.90 H new ATOM 0 HG SER A 25 -12.062 0.044 -5.774 1.00 1.30 H new ATOM 400 N ASP A 26 -8.576 -3.078 -6.784 1.00 0.90 N ATOM 401 CA ASP A 26 -7.150 -3.323 -7.138 1.00 0.90 C ATOM 402 C ASP A 26 -6.434 -1.986 -7.329 1.00 0.81 C ATOM 403 O ASP A 26 -5.222 -1.919 -7.369 1.00 0.85 O ATOM 404 CB ASP A 26 -7.077 -4.131 -8.435 1.00 1.12 C ATOM 405 CG ASP A 26 -7.657 -5.528 -8.202 1.00 1.85 C ATOM 406 OD1 ASP A 26 -8.812 -5.612 -7.820 1.00 2.43 O ATOM 407 OD2 ASP A 26 -6.935 -6.489 -8.411 1.00 2.58 O ATOM 0 H ASP A 26 -9.214 -3.004 -7.577 1.00 0.90 H new ATOM 0 HA ASP A 26 -6.668 -3.881 -6.335 1.00 0.90 H new ATOM 0 HB2 ASP A 26 -7.632 -3.623 -9.224 1.00 1.12 H new ATOM 0 HB3 ASP A 26 -6.043 -4.207 -8.771 1.00 1.12 H new ATOM 412 N PHE A 27 -7.175 -0.921 -7.446 1.00 0.77 N ATOM 413 CA PHE A 27 -6.537 0.411 -7.633 1.00 0.75 C ATOM 414 C PHE A 27 -5.922 0.867 -6.312 1.00 0.65 C ATOM 415 O PHE A 27 -5.246 1.875 -6.243 1.00 0.75 O ATOM 416 CB PHE A 27 -7.595 1.415 -8.093 1.00 0.82 C ATOM 417 CG PHE A 27 -7.154 2.815 -7.745 1.00 0.80 C ATOM 418 CD1 PHE A 27 -6.710 3.106 -6.451 1.00 1.64 C ATOM 419 CD2 PHE A 27 -7.197 3.822 -8.714 1.00 1.26 C ATOM 420 CE1 PHE A 27 -6.307 4.407 -6.125 1.00 1.65 C ATOM 421 CE2 PHE A 27 -6.796 5.124 -8.390 1.00 1.32 C ATOM 422 CZ PHE A 27 -6.351 5.416 -7.095 1.00 0.92 C ATOM 0 H PHE A 27 -8.195 -0.915 -7.420 1.00 0.77 H new ATOM 0 HA PHE A 27 -5.753 0.345 -8.387 1.00 0.75 H new ATOM 0 HB2 PHE A 27 -7.748 1.329 -9.169 1.00 0.82 H new ATOM 0 HB3 PHE A 27 -8.550 1.195 -7.616 1.00 0.82 H new ATOM 0 HD1 PHE A 27 -6.678 2.327 -5.703 1.00 1.64 H new ATOM 0 HD2 PHE A 27 -7.540 3.596 -9.713 1.00 1.26 H new ATOM 0 HE1 PHE A 27 -5.963 4.632 -5.126 1.00 1.65 H new ATOM 0 HE2 PHE A 27 -6.830 5.902 -9.138 1.00 1.32 H new ATOM 0 HZ PHE A 27 -6.042 6.420 -6.844 1.00 0.92 H new ATOM 432 N TYR A 28 -6.138 0.123 -5.266 1.00 0.59 N ATOM 433 CA TYR A 28 -5.555 0.498 -3.949 1.00 0.57 C ATOM 434 C TYR A 28 -4.495 -0.533 -3.577 1.00 0.65 C ATOM 435 O TYR A 28 -3.439 -0.208 -3.072 1.00 0.92 O ATOM 436 CB TYR A 28 -6.657 0.508 -2.890 1.00 0.55 C ATOM 437 CG TYR A 28 -7.598 1.649 -3.178 1.00 0.59 C ATOM 438 CD1 TYR A 28 -7.163 2.724 -3.956 1.00 1.37 C ATOM 439 CD2 TYR A 28 -8.901 1.632 -2.671 1.00 1.31 C ATOM 440 CE1 TYR A 28 -8.029 3.787 -4.230 1.00 1.42 C ATOM 441 CE2 TYR A 28 -9.770 2.695 -2.943 1.00 1.39 C ATOM 442 CZ TYR A 28 -9.334 3.774 -3.722 1.00 0.82 C ATOM 443 OH TYR A 28 -10.190 4.822 -3.992 1.00 0.97 O ATOM 0 H TYR A 28 -6.695 -0.732 -5.266 1.00 0.59 H new ATOM 0 HA TYR A 28 -5.106 1.490 -4.005 1.00 0.57 H new ATOM 0 HB2 TYR A 28 -7.198 -0.438 -2.899 1.00 0.55 H new ATOM 0 HB3 TYR A 28 -6.224 0.618 -1.896 1.00 0.55 H new ATOM 0 HD1 TYR A 28 -6.156 2.734 -4.347 1.00 1.37 H new ATOM 0 HD2 TYR A 28 -9.237 0.800 -2.070 1.00 1.31 H new ATOM 0 HE1 TYR A 28 -7.692 4.617 -4.833 1.00 1.42 H new ATOM 0 HE2 TYR A 28 -10.777 2.683 -2.552 1.00 1.39 H new ATOM 0 HH TYR A 28 -9.669 5.612 -4.248 1.00 0.97 H new ATOM 453 N PHE A 29 -4.773 -1.776 -3.839 1.00 0.57 N ATOM 454 CA PHE A 29 -3.792 -2.847 -3.520 1.00 0.69 C ATOM 455 C PHE A 29 -2.707 -2.875 -4.598 1.00 0.81 C ATOM 456 O PHE A 29 -1.538 -3.044 -4.313 1.00 0.91 O ATOM 457 CB PHE A 29 -4.508 -4.196 -3.494 1.00 0.76 C ATOM 458 CG PHE A 29 -5.047 -4.464 -2.107 1.00 0.73 C ATOM 459 CD1 PHE A 29 -4.816 -3.549 -1.071 1.00 1.53 C ATOM 460 CD2 PHE A 29 -5.783 -5.629 -1.859 1.00 1.26 C ATOM 461 CE1 PHE A 29 -5.321 -3.800 0.210 1.00 1.55 C ATOM 462 CE2 PHE A 29 -6.288 -5.880 -0.577 1.00 1.32 C ATOM 463 CZ PHE A 29 -6.057 -4.965 0.457 1.00 0.86 C ATOM 0 H PHE A 29 -5.643 -2.099 -4.263 1.00 0.57 H new ATOM 0 HA PHE A 29 -3.340 -2.652 -2.547 1.00 0.69 H new ATOM 0 HB2 PHE A 29 -5.323 -4.199 -4.218 1.00 0.76 H new ATOM 0 HB3 PHE A 29 -3.820 -4.989 -3.786 1.00 0.76 H new ATOM 0 HD1 PHE A 29 -4.248 -2.650 -1.261 1.00 1.53 H new ATOM 0 HD2 PHE A 29 -5.961 -6.335 -2.657 1.00 1.26 H new ATOM 0 HE1 PHE A 29 -5.143 -3.095 1.008 1.00 1.55 H new ATOM 0 HE2 PHE A 29 -6.855 -6.779 -0.386 1.00 1.32 H new ATOM 0 HZ PHE A 29 -6.447 -5.158 1.446 1.00 0.86 H new ATOM 473 N ASN A 30 -3.087 -2.713 -5.837 1.00 0.85 N ATOM 474 CA ASN A 30 -2.078 -2.733 -6.934 1.00 1.00 C ATOM 475 C ASN A 30 -1.190 -1.491 -6.836 1.00 1.01 C ATOM 476 O ASN A 30 0.021 -1.583 -6.794 1.00 1.15 O ATOM 477 CB ASN A 30 -2.792 -2.742 -8.288 1.00 1.09 C ATOM 478 CG ASN A 30 -2.554 -4.084 -8.981 1.00 1.45 C ATOM 479 OD1 ASN A 30 -2.539 -5.117 -8.341 1.00 1.99 O ATOM 480 ND2 ASN A 30 -2.363 -4.113 -10.273 1.00 1.95 N ATOM 0 H ASN A 30 -4.051 -2.568 -6.136 1.00 0.85 H new ATOM 0 HA ASN A 30 -1.463 -3.628 -6.842 1.00 1.00 H new ATOM 0 HB2 ASN A 30 -3.860 -2.577 -8.149 1.00 1.09 H new ATOM 0 HB3 ASN A 30 -2.422 -1.928 -8.912 1.00 1.09 H new ATOM 0 HD21 ASN A 30 -2.201 -5.003 -10.745 1.00 1.95 H new ATOM 0 HD22 ASN A 30 -2.376 -3.246 -10.810 1.00 1.95 H new ATOM 487 N ALA A 31 -1.783 -0.330 -6.799 1.00 0.91 N ATOM 488 CA ALA A 31 -0.972 0.917 -6.703 1.00 0.96 C ATOM 489 C ALA A 31 -0.216 0.927 -5.375 1.00 0.95 C ATOM 490 O ALA A 31 0.569 1.813 -5.102 1.00 1.03 O ATOM 491 CB ALA A 31 -1.897 2.134 -6.775 1.00 0.90 C ATOM 0 H ALA A 31 -2.793 -0.190 -6.831 1.00 0.91 H new ATOM 0 HA ALA A 31 -0.260 0.955 -7.528 1.00 0.96 H new ATOM 0 HB1 ALA A 31 -1.304 3.046 -6.705 1.00 0.90 H new ATOM 0 HB2 ALA A 31 -2.438 2.125 -7.721 1.00 0.90 H new ATOM 0 HB3 ALA A 31 -2.609 2.099 -5.950 1.00 0.90 H new ATOM 497 N ILE A 32 -0.446 -0.054 -4.546 1.00 0.92 N ATOM 498 CA ILE A 32 0.259 -0.104 -3.235 1.00 0.97 C ATOM 499 C ILE A 32 1.738 -0.424 -3.462 1.00 1.11 C ATOM 500 O ILE A 32 2.613 0.267 -2.980 1.00 1.25 O ATOM 501 CB ILE A 32 -0.371 -1.189 -2.361 1.00 0.96 C ATOM 502 CG1 ILE A 32 -1.416 -0.558 -1.439 1.00 1.05 C ATOM 503 CG2 ILE A 32 0.714 -1.856 -1.516 1.00 1.15 C ATOM 504 CD1 ILE A 32 -0.935 -0.640 0.011 1.00 1.59 C ATOM 0 H ILE A 32 -1.092 -0.824 -4.721 1.00 0.92 H new ATOM 0 HA ILE A 32 0.170 0.861 -2.737 1.00 0.97 H new ATOM 0 HB ILE A 32 -0.848 -1.935 -2.996 1.00 0.96 H new ATOM 0 HG12 ILE A 32 -1.583 0.482 -1.719 1.00 1.05 H new ATOM 0 HG13 ILE A 32 -2.370 -1.074 -1.546 1.00 1.05 H new ATOM 0 HG21 ILE A 32 0.266 -2.630 -0.893 1.00 1.15 H new ATOM 0 HG22 ILE A 32 1.460 -2.305 -2.171 1.00 1.15 H new ATOM 0 HG23 ILE A 32 1.191 -1.109 -0.881 1.00 1.15 H new ATOM 0 HD11 ILE A 32 -1.680 -0.190 0.667 1.00 1.59 H new ATOM 0 HD12 ILE A 32 -0.791 -1.684 0.288 1.00 1.59 H new ATOM 0 HD13 ILE A 32 0.009 -0.104 0.112 1.00 1.59 H new ATOM 516 N ASN A 33 2.026 -1.467 -4.192 1.00 1.15 N ATOM 517 CA ASN A 33 3.449 -1.827 -4.446 1.00 1.34 C ATOM 518 C ASN A 33 4.069 -0.811 -5.408 1.00 1.43 C ATOM 519 O ASN A 33 5.266 -0.792 -5.618 1.00 1.65 O ATOM 520 CB ASN A 33 3.521 -3.227 -5.061 1.00 1.45 C ATOM 521 CG ASN A 33 2.999 -3.182 -6.498 1.00 2.13 C ATOM 522 OD1 ASN A 33 1.855 -3.505 -6.751 1.00 2.77 O ATOM 523 ND2 ASN A 33 3.794 -2.794 -7.457 1.00 2.80 N ATOM 0 H ASN A 33 1.338 -2.084 -4.623 1.00 1.15 H new ATOM 0 HA ASN A 33 3.999 -1.817 -3.505 1.00 1.34 H new ATOM 0 HB2 ASN A 33 4.549 -3.589 -5.048 1.00 1.45 H new ATOM 0 HB3 ASN A 33 2.929 -3.926 -4.470 1.00 1.45 H new ATOM 0 HD21 ASN A 33 3.455 -2.762 -8.419 1.00 2.80 H new ATOM 0 HD22 ASN A 33 4.754 -2.523 -7.245 1.00 2.80 H new ATOM 530 N LYS A 34 3.266 0.037 -5.989 1.00 1.34 N ATOM 531 CA LYS A 34 3.811 1.054 -6.933 1.00 1.48 C ATOM 532 C LYS A 34 4.276 2.278 -6.141 1.00 1.44 C ATOM 533 O LYS A 34 5.134 3.022 -6.574 1.00 1.56 O ATOM 534 CB LYS A 34 2.719 1.471 -7.921 1.00 1.52 C ATOM 535 CG LYS A 34 2.751 0.548 -9.142 1.00 1.77 C ATOM 536 CD LYS A 34 2.775 1.392 -10.418 1.00 1.98 C ATOM 537 CE LYS A 34 2.358 0.532 -11.614 1.00 2.64 C ATOM 538 NZ LYS A 34 3.038 1.031 -12.843 1.00 3.01 N ATOM 0 H LYS A 34 2.256 0.070 -5.851 1.00 1.34 H new ATOM 0 HA LYS A 34 4.652 0.631 -7.481 1.00 1.48 H new ATOM 0 HB2 LYS A 34 1.742 1.421 -7.441 1.00 1.52 H new ATOM 0 HB3 LYS A 34 2.870 2.505 -8.230 1.00 1.52 H new ATOM 0 HG2 LYS A 34 3.630 -0.095 -9.102 1.00 1.77 H new ATOM 0 HG3 LYS A 34 1.878 -0.105 -9.141 1.00 1.77 H new ATOM 0 HD2 LYS A 34 2.100 2.242 -10.316 1.00 1.98 H new ATOM 0 HD3 LYS A 34 3.774 1.796 -10.579 1.00 1.98 H new ATOM 0 HE2 LYS A 34 2.623 -0.510 -11.436 1.00 2.64 H new ATOM 0 HE3 LYS A 34 1.276 0.569 -11.743 1.00 2.64 H new ATOM 0 HZ1 LYS A 34 2.756 0.448 -13.657 1.00 3.01 H new ATOM 0 HZ2 LYS A 34 2.764 2.020 -13.014 1.00 3.01 H new ATOM 0 HZ3 LYS A 34 4.069 0.974 -12.717 1.00 3.01 H new ATOM 552 N ALA A 35 3.716 2.492 -4.981 1.00 1.32 N ATOM 553 CA ALA A 35 4.124 3.666 -4.159 1.00 1.36 C ATOM 554 C ALA A 35 5.644 3.827 -4.219 1.00 1.51 C ATOM 555 O ALA A 35 6.332 3.074 -4.879 1.00 1.64 O ATOM 556 CB ALA A 35 3.693 3.447 -2.708 1.00 1.31 C ATOM 0 H ALA A 35 2.993 1.904 -4.567 1.00 1.32 H new ATOM 0 HA ALA A 35 3.647 4.565 -4.549 1.00 1.36 H new ATOM 0 HB1 ALA A 35 3.991 4.306 -2.106 1.00 1.31 H new ATOM 0 HB2 ALA A 35 2.610 3.331 -2.664 1.00 1.31 H new ATOM 0 HB3 ALA A 35 4.170 2.548 -2.319 1.00 1.31 H new ATOM 562 N LYS A 36 6.175 4.802 -3.534 1.00 1.68 N ATOM 563 CA LYS A 36 7.650 5.008 -3.554 1.00 1.85 C ATOM 564 C LYS A 36 8.275 4.358 -2.319 1.00 1.86 C ATOM 565 O LYS A 36 9.037 3.417 -2.419 1.00 1.98 O ATOM 566 CB LYS A 36 7.954 6.507 -3.551 1.00 1.95 C ATOM 567 CG LYS A 36 7.638 7.090 -4.929 1.00 2.15 C ATOM 568 CD LYS A 36 8.190 8.513 -5.020 1.00 2.45 C ATOM 569 CE LYS A 36 8.916 8.693 -6.354 1.00 2.76 C ATOM 570 NZ LYS A 36 7.983 9.290 -7.349 1.00 3.22 N ATOM 0 H LYS A 36 5.651 5.464 -2.962 1.00 1.68 H new ATOM 0 HA LYS A 36 8.068 4.553 -4.452 1.00 1.85 H new ATOM 0 HB2 LYS A 36 7.360 7.008 -2.787 1.00 1.95 H new ATOM 0 HB3 LYS A 36 9.002 6.677 -3.303 1.00 1.95 H new ATOM 0 HG2 LYS A 36 8.078 6.468 -5.708 1.00 2.15 H new ATOM 0 HG3 LYS A 36 6.561 7.095 -5.095 1.00 2.15 H new ATOM 0 HD2 LYS A 36 7.378 9.236 -4.935 1.00 2.45 H new ATOM 0 HD3 LYS A 36 8.874 8.703 -4.193 1.00 2.45 H new ATOM 0 HE2 LYS A 36 9.786 9.337 -6.223 1.00 2.76 H new ATOM 0 HE3 LYS A 36 9.282 7.731 -6.714 1.00 2.76 H new ATOM 0 HZ1 LYS A 36 8.476 9.413 -8.257 1.00 3.22 H new ATOM 0 HZ2 LYS A 36 7.166 8.660 -7.481 1.00 3.22 H new ATOM 0 HZ3 LYS A 36 7.654 10.215 -7.005 1.00 3.22 H new ATOM 584 N THR A 37 7.959 4.851 -1.153 1.00 1.79 N ATOM 585 CA THR A 37 8.537 4.258 0.085 1.00 1.83 C ATOM 586 C THR A 37 7.406 3.749 0.981 1.00 1.68 C ATOM 587 O THR A 37 6.261 3.695 0.579 1.00 1.53 O ATOM 588 CB THR A 37 9.345 5.323 0.832 1.00 1.95 C ATOM 589 OG1 THR A 37 8.547 5.883 1.867 1.00 2.34 O ATOM 590 CG2 THR A 37 9.768 6.423 -0.143 1.00 2.39 C ATOM 0 H THR A 37 7.327 5.637 -1.005 1.00 1.79 H new ATOM 0 HA THR A 37 9.192 3.427 -0.179 1.00 1.83 H new ATOM 0 HB THR A 37 10.234 4.866 1.267 1.00 1.95 H new ATOM 0 HG1 THR A 37 8.910 5.620 2.739 1.00 2.34 H new ATOM 0 HG21 THR A 37 10.343 7.180 0.390 1.00 2.39 H new ATOM 0 HG22 THR A 37 10.381 5.992 -0.934 1.00 2.39 H new ATOM 0 HG23 THR A 37 8.881 6.882 -0.581 1.00 2.39 H new ATOM 598 N VAL A 38 7.715 3.375 2.194 1.00 1.75 N ATOM 599 CA VAL A 38 6.652 2.872 3.109 1.00 1.63 C ATOM 600 C VAL A 38 5.628 3.977 3.347 1.00 1.54 C ATOM 601 O VAL A 38 4.441 3.733 3.441 1.00 1.41 O ATOM 602 CB VAL A 38 7.274 2.454 4.442 1.00 1.72 C ATOM 603 CG1 VAL A 38 6.181 1.926 5.371 1.00 1.66 C ATOM 604 CG2 VAL A 38 8.309 1.355 4.197 1.00 1.84 C ATOM 0 H VAL A 38 8.655 3.396 2.589 1.00 1.75 H new ATOM 0 HA VAL A 38 6.162 2.010 2.657 1.00 1.63 H new ATOM 0 HB VAL A 38 7.758 3.314 4.904 1.00 1.72 H new ATOM 0 HG11 VAL A 38 6.624 1.628 6.321 1.00 1.66 H new ATOM 0 HG12 VAL A 38 5.442 2.708 5.545 1.00 1.66 H new ATOM 0 HG13 VAL A 38 5.697 1.065 4.910 1.00 1.66 H new ATOM 0 HG21 VAL A 38 8.754 1.056 5.146 1.00 1.84 H new ATOM 0 HG22 VAL A 38 7.824 0.495 3.736 1.00 1.84 H new ATOM 0 HG23 VAL A 38 9.088 1.730 3.534 1.00 1.84 H new ATOM 614 N GLU A 39 6.078 5.194 3.440 1.00 1.66 N ATOM 615 CA GLU A 39 5.134 6.322 3.664 1.00 1.62 C ATOM 616 C GLU A 39 4.200 6.438 2.460 1.00 1.49 C ATOM 617 O GLU A 39 3.076 6.885 2.572 1.00 1.40 O ATOM 618 CB GLU A 39 5.921 7.623 3.830 1.00 1.81 C ATOM 619 CG GLU A 39 6.867 7.499 5.027 1.00 2.18 C ATOM 620 CD GLU A 39 7.359 8.889 5.437 1.00 2.51 C ATOM 621 OE1 GLU A 39 6.524 9.721 5.755 1.00 3.10 O ATOM 622 OE2 GLU A 39 8.561 9.098 5.427 1.00 2.74 O ATOM 0 H GLU A 39 7.061 5.458 3.371 1.00 1.66 H new ATOM 0 HA GLU A 39 4.550 6.139 4.566 1.00 1.62 H new ATOM 0 HB2 GLU A 39 6.489 7.835 2.924 1.00 1.81 H new ATOM 0 HB3 GLU A 39 5.236 8.458 3.979 1.00 1.81 H new ATOM 0 HG2 GLU A 39 6.353 7.023 5.862 1.00 2.18 H new ATOM 0 HG3 GLU A 39 7.714 6.863 4.770 1.00 2.18 H new ATOM 629 N GLU A 40 4.656 6.030 1.306 1.00 1.51 N ATOM 630 CA GLU A 40 3.794 6.108 0.095 1.00 1.40 C ATOM 631 C GLU A 40 2.834 4.917 0.090 1.00 1.22 C ATOM 632 O GLU A 40 1.704 5.018 -0.345 1.00 1.10 O ATOM 633 CB GLU A 40 4.669 6.068 -1.161 1.00 1.53 C ATOM 634 CG GLU A 40 5.260 7.456 -1.417 1.00 1.78 C ATOM 635 CD GLU A 40 4.130 8.481 -1.517 1.00 1.94 C ATOM 636 OE1 GLU A 40 3.042 8.098 -1.915 1.00 2.58 O ATOM 637 OE2 GLU A 40 4.371 9.632 -1.192 1.00 2.27 O ATOM 0 H GLU A 40 5.588 5.646 1.151 1.00 1.51 H new ATOM 0 HA GLU A 40 3.226 7.038 0.106 1.00 1.40 H new ATOM 0 HB2 GLU A 40 5.469 5.338 -1.037 1.00 1.53 H new ATOM 0 HB3 GLU A 40 4.077 5.749 -2.019 1.00 1.53 H new ATOM 0 HG2 GLU A 40 5.941 7.727 -0.610 1.00 1.78 H new ATOM 0 HG3 GLU A 40 5.843 7.451 -2.338 1.00 1.78 H new ATOM 644 N VAL A 41 3.274 3.790 0.581 1.00 1.22 N ATOM 645 CA VAL A 41 2.386 2.596 0.614 1.00 1.07 C ATOM 646 C VAL A 41 1.322 2.793 1.693 1.00 0.97 C ATOM 647 O VAL A 41 0.137 2.752 1.427 1.00 0.88 O ATOM 648 CB VAL A 41 3.215 1.351 0.939 1.00 1.14 C ATOM 649 CG1 VAL A 41 2.376 0.098 0.688 1.00 1.13 C ATOM 650 CG2 VAL A 41 4.457 1.319 0.046 1.00 1.24 C ATOM 0 H VAL A 41 4.210 3.646 0.960 1.00 1.22 H new ATOM 0 HA VAL A 41 1.907 2.468 -0.357 1.00 1.07 H new ATOM 0 HB VAL A 41 3.519 1.381 1.985 1.00 1.14 H new ATOM 0 HG11 VAL A 41 2.967 -0.788 0.920 1.00 1.13 H new ATOM 0 HG12 VAL A 41 1.490 0.120 1.323 1.00 1.13 H new ATOM 0 HG13 VAL A 41 2.071 0.068 -0.358 1.00 1.13 H new ATOM 0 HG21 VAL A 41 5.048 0.433 0.277 1.00 1.24 H new ATOM 0 HG22 VAL A 41 4.152 1.290 -1.000 1.00 1.24 H new ATOM 0 HG23 VAL A 41 5.057 2.212 0.225 1.00 1.24 H new ATOM 660 N ASN A 42 1.737 3.015 2.909 1.00 1.03 N ATOM 661 CA ASN A 42 0.751 3.222 4.005 1.00 1.01 C ATOM 662 C ASN A 42 -0.085 4.464 3.697 1.00 0.99 C ATOM 663 O ASN A 42 -1.239 4.555 4.065 1.00 0.96 O ATOM 664 CB ASN A 42 1.494 3.421 5.328 1.00 1.17 C ATOM 665 CG ASN A 42 2.064 2.081 5.799 1.00 1.32 C ATOM 666 OD1 ASN A 42 3.328 1.998 6.113 1.00 1.46 O flip ATOM 667 ND2 ASN A 42 1.352 1.101 5.883 1.00 1.58 N flip ATOM 0 H ASN A 42 2.716 3.062 3.191 1.00 1.03 H new ATOM 0 HA ASN A 42 0.100 2.351 4.084 1.00 1.01 H new ATOM 0 HB2 ASN A 42 2.298 4.146 5.200 1.00 1.17 H new ATOM 0 HB3 ASN A 42 0.817 3.825 6.081 1.00 1.17 H new ATOM 0 HD21 ASN A 42 0.364 1.166 5.638 1.00 1.58 H new ATOM 0 HD22 ASN A 42 1.742 0.213 6.199 1.00 1.58 H new ATOM 674 N ALA A 43 0.488 5.419 3.017 1.00 1.07 N ATOM 675 CA ALA A 43 -0.275 6.652 2.679 1.00 1.10 C ATOM 676 C ALA A 43 -1.384 6.299 1.687 1.00 0.95 C ATOM 677 O ALA A 43 -2.497 6.774 1.790 1.00 0.95 O ATOM 678 CB ALA A 43 0.668 7.680 2.049 1.00 1.29 C ATOM 0 H ALA A 43 1.451 5.398 2.681 1.00 1.07 H new ATOM 0 HA ALA A 43 -0.713 7.073 3.584 1.00 1.10 H new ATOM 0 HB1 ALA A 43 0.109 8.583 1.802 1.00 1.29 H new ATOM 0 HB2 ALA A 43 1.461 7.926 2.755 1.00 1.29 H new ATOM 0 HB3 ALA A 43 1.106 7.264 1.142 1.00 1.29 H new ATOM 684 N LEU A 44 -1.089 5.465 0.728 1.00 0.89 N ATOM 685 CA LEU A 44 -2.127 5.080 -0.268 1.00 0.80 C ATOM 686 C LEU A 44 -3.316 4.442 0.454 1.00 0.69 C ATOM 687 O LEU A 44 -4.458 4.769 0.198 1.00 0.70 O ATOM 688 CB LEU A 44 -1.535 4.072 -1.256 1.00 0.86 C ATOM 689 CG LEU A 44 -1.012 4.810 -2.488 1.00 1.39 C ATOM 690 CD1 LEU A 44 -0.030 3.911 -3.241 1.00 1.86 C ATOM 691 CD2 LEU A 44 -2.184 5.163 -3.406 1.00 1.85 C ATOM 0 H LEU A 44 -0.175 5.034 0.592 1.00 0.89 H new ATOM 0 HA LEU A 44 -2.460 5.968 -0.806 1.00 0.80 H new ATOM 0 HB2 LEU A 44 -0.726 3.515 -0.783 1.00 0.86 H new ATOM 0 HB3 LEU A 44 -2.293 3.346 -1.549 1.00 0.86 H new ATOM 0 HG LEU A 44 -0.505 5.723 -2.177 1.00 1.39 H new ATOM 0 HD11 LEU A 44 0.344 4.436 -4.120 1.00 1.86 H new ATOM 0 HD12 LEU A 44 0.805 3.657 -2.588 1.00 1.86 H new ATOM 0 HD13 LEU A 44 -0.538 2.998 -3.553 1.00 1.86 H new ATOM 0 HD21 LEU A 44 -1.812 5.689 -4.285 1.00 1.85 H new ATOM 0 HD22 LEU A 44 -2.690 4.249 -3.717 1.00 1.85 H new ATOM 0 HD23 LEU A 44 -2.886 5.802 -2.870 1.00 1.85 H new ATOM 703 N LYS A 45 -3.057 3.531 1.352 1.00 0.70 N ATOM 704 CA LYS A 45 -4.172 2.869 2.086 1.00 0.74 C ATOM 705 C LYS A 45 -4.982 3.919 2.850 1.00 0.82 C ATOM 706 O LYS A 45 -6.176 3.786 3.027 1.00 0.89 O ATOM 707 CB LYS A 45 -3.597 1.848 3.071 1.00 0.90 C ATOM 708 CG LYS A 45 -4.115 0.450 2.722 1.00 1.41 C ATOM 709 CD LYS A 45 -3.389 -0.071 1.479 1.00 1.57 C ATOM 710 CE LYS A 45 -4.277 -1.083 0.751 1.00 1.77 C ATOM 711 NZ LYS A 45 -5.600 -0.464 0.459 1.00 2.52 N ATOM 0 H LYS A 45 -2.121 3.217 1.609 1.00 0.70 H new ATOM 0 HA LYS A 45 -4.823 2.362 1.374 1.00 0.74 H new ATOM 0 HB2 LYS A 45 -2.508 1.864 3.032 1.00 0.90 H new ATOM 0 HB3 LYS A 45 -3.883 2.109 4.090 1.00 0.90 H new ATOM 0 HG2 LYS A 45 -3.955 -0.228 3.560 1.00 1.41 H new ATOM 0 HG3 LYS A 45 -5.189 0.484 2.541 1.00 1.41 H new ATOM 0 HD2 LYS A 45 -3.145 0.758 0.814 1.00 1.57 H new ATOM 0 HD3 LYS A 45 -2.447 -0.539 1.765 1.00 1.57 H new ATOM 0 HE2 LYS A 45 -3.800 -1.401 -0.176 1.00 1.77 H new ATOM 0 HE3 LYS A 45 -4.408 -1.975 1.364 1.00 1.77 H new ATOM 0 HZ1 LYS A 45 -6.358 -1.135 0.699 1.00 2.52 H new ATOM 0 HZ2 LYS A 45 -5.711 0.401 1.026 1.00 2.52 H new ATOM 0 HZ3 LYS A 45 -5.656 -0.225 -0.552 1.00 2.52 H new ATOM 725 N ASN A 46 -4.342 4.962 3.306 1.00 0.93 N ATOM 726 CA ASN A 46 -5.078 6.016 4.060 1.00 1.10 C ATOM 727 C ASN A 46 -5.856 6.899 3.082 1.00 1.02 C ATOM 728 O ASN A 46 -6.785 7.586 3.456 1.00 1.13 O ATOM 729 CB ASN A 46 -4.081 6.874 4.841 1.00 1.32 C ATOM 730 CG ASN A 46 -3.484 6.050 5.982 1.00 1.49 C ATOM 731 OD1 ASN A 46 -4.090 5.105 6.447 1.00 1.94 O ATOM 732 ND2 ASN A 46 -2.311 6.369 6.456 1.00 1.61 N ATOM 0 H ASN A 46 -3.343 5.129 3.189 1.00 0.93 H new ATOM 0 HA ASN A 46 -5.775 5.545 4.754 1.00 1.10 H new ATOM 0 HB2 ASN A 46 -3.290 7.225 4.179 1.00 1.32 H new ATOM 0 HB3 ASN A 46 -4.579 7.758 5.239 1.00 1.32 H new ATOM 0 HD21 ASN A 46 -1.903 5.825 7.216 1.00 1.61 H new ATOM 0 HD22 ASN A 46 -1.802 7.162 6.066 1.00 1.61 H new ATOM 739 N GLU A 47 -5.486 6.885 1.831 1.00 0.89 N ATOM 740 CA GLU A 47 -6.209 7.722 0.833 1.00 0.87 C ATOM 741 C GLU A 47 -7.488 7.004 0.401 1.00 0.75 C ATOM 742 O GLU A 47 -8.478 7.625 0.070 1.00 0.86 O ATOM 743 CB GLU A 47 -5.313 7.954 -0.386 1.00 0.89 C ATOM 744 CG GLU A 47 -5.169 9.457 -0.635 1.00 1.28 C ATOM 745 CD GLU A 47 -4.507 9.690 -1.995 1.00 1.75 C ATOM 746 OE1 GLU A 47 -3.458 9.112 -2.228 1.00 2.32 O ATOM 747 OE2 GLU A 47 -5.061 10.441 -2.781 1.00 2.27 O ATOM 0 H GLU A 47 -4.715 6.331 1.457 1.00 0.89 H new ATOM 0 HA GLU A 47 -6.465 8.683 1.280 1.00 0.87 H new ATOM 0 HB2 GLU A 47 -4.333 7.506 -0.221 1.00 0.89 H new ATOM 0 HB3 GLU A 47 -5.741 7.469 -1.263 1.00 0.89 H new ATOM 0 HG2 GLU A 47 -6.148 9.936 -0.609 1.00 1.28 H new ATOM 0 HG3 GLU A 47 -4.571 9.911 0.155 1.00 1.28 H new ATOM 754 N ILE A 48 -7.479 5.700 0.404 1.00 0.69 N ATOM 755 CA ILE A 48 -8.698 4.950 -0.005 1.00 0.69 C ATOM 756 C ILE A 48 -9.885 5.408 0.846 1.00 0.79 C ATOM 757 O ILE A 48 -11.002 5.495 0.376 1.00 0.87 O ATOM 758 CB ILE A 48 -8.471 3.451 0.201 1.00 0.72 C ATOM 759 CG1 ILE A 48 -7.484 2.936 -0.849 1.00 0.73 C ATOM 760 CG2 ILE A 48 -9.801 2.709 0.056 1.00 0.82 C ATOM 761 CD1 ILE A 48 -6.329 2.215 -0.153 1.00 1.25 C ATOM 0 H ILE A 48 -6.682 5.123 0.671 1.00 0.69 H new ATOM 0 HA ILE A 48 -8.907 5.143 -1.057 1.00 0.69 H new ATOM 0 HB ILE A 48 -8.065 3.279 1.198 1.00 0.72 H new ATOM 0 HG12 ILE A 48 -7.989 2.257 -1.536 1.00 0.73 H new ATOM 0 HG13 ILE A 48 -7.103 3.766 -1.444 1.00 0.73 H new ATOM 0 HG21 ILE A 48 -9.640 1.641 0.203 1.00 0.82 H new ATOM 0 HG22 ILE A 48 -10.505 3.076 0.803 1.00 0.82 H new ATOM 0 HG23 ILE A 48 -10.207 2.881 -0.941 1.00 0.82 H new ATOM 0 HD11 ILE A 48 -5.626 1.848 -0.901 1.00 1.25 H new ATOM 0 HD12 ILE A 48 -5.818 2.907 0.516 1.00 1.25 H new ATOM 0 HD13 ILE A 48 -6.718 1.375 0.422 1.00 1.25 H new ATOM 773 N LEU A 49 -9.652 5.701 2.097 1.00 0.87 N ATOM 774 CA LEU A 49 -10.763 6.153 2.979 1.00 1.02 C ATOM 775 C LEU A 49 -11.398 7.418 2.400 1.00 1.06 C ATOM 776 O LEU A 49 -12.543 7.725 2.665 1.00 1.21 O ATOM 777 CB LEU A 49 -10.210 6.453 4.372 1.00 1.13 C ATOM 778 CG LEU A 49 -10.901 5.553 5.396 1.00 1.50 C ATOM 779 CD1 LEU A 49 -10.792 4.092 4.954 1.00 2.00 C ATOM 780 CD2 LEU A 49 -10.234 5.729 6.763 1.00 2.13 C ATOM 0 H LEU A 49 -8.738 5.646 2.546 1.00 0.87 H new ATOM 0 HA LEU A 49 -11.517 5.369 3.044 1.00 1.02 H new ATOM 0 HB2 LEU A 49 -9.133 6.285 4.392 1.00 1.13 H new ATOM 0 HB3 LEU A 49 -10.374 7.501 4.623 1.00 1.13 H new ATOM 0 HG LEU A 49 -11.953 5.828 5.468 1.00 1.50 H new ATOM 0 HD11 LEU A 49 -11.285 3.453 5.686 1.00 2.00 H new ATOM 0 HD12 LEU A 49 -11.271 3.969 3.983 1.00 2.00 H new ATOM 0 HD13 LEU A 49 -9.741 3.812 4.878 1.00 2.00 H new ATOM 0 HD21 LEU A 49 -10.727 5.087 7.494 1.00 2.13 H new ATOM 0 HD22 LEU A 49 -9.181 5.456 6.692 1.00 2.13 H new ATOM 0 HD23 LEU A 49 -10.319 6.769 7.078 1.00 2.13 H new ATOM 792 N LYS A 50 -10.665 8.157 1.613 1.00 0.98 N ATOM 793 CA LYS A 50 -11.235 9.401 1.024 1.00 1.07 C ATOM 794 C LYS A 50 -11.144 9.335 -0.502 1.00 1.03 C ATOM 795 O LYS A 50 -11.867 10.012 -1.206 1.00 1.24 O ATOM 796 CB LYS A 50 -10.450 10.613 1.535 1.00 1.20 C ATOM 797 CG LYS A 50 -10.486 10.636 3.066 1.00 1.59 C ATOM 798 CD LYS A 50 -9.897 11.954 3.574 1.00 2.04 C ATOM 799 CE LYS A 50 -10.105 12.057 5.087 1.00 2.64 C ATOM 800 NZ LYS A 50 -9.382 13.251 5.609 1.00 3.20 N ATOM 0 H LYS A 50 -9.700 7.954 1.353 1.00 0.98 H new ATOM 0 HA LYS A 50 -12.280 9.496 1.318 1.00 1.07 H new ATOM 0 HB2 LYS A 50 -9.419 10.565 1.186 1.00 1.20 H new ATOM 0 HB3 LYS A 50 -10.879 11.532 1.137 1.00 1.20 H new ATOM 0 HG2 LYS A 50 -11.512 10.525 3.417 1.00 1.59 H new ATOM 0 HG3 LYS A 50 -9.920 9.795 3.466 1.00 1.59 H new ATOM 0 HD2 LYS A 50 -8.834 12.004 3.338 1.00 2.04 H new ATOM 0 HD3 LYS A 50 -10.375 12.795 3.072 1.00 2.04 H new ATOM 0 HE2 LYS A 50 -11.168 12.135 5.314 1.00 2.64 H new ATOM 0 HE3 LYS A 50 -9.740 11.155 5.577 1.00 2.64 H new ATOM 0 HZ1 LYS A 50 -9.524 13.321 6.637 1.00 3.20 H new ATOM 0 HZ2 LYS A 50 -8.366 13.159 5.405 1.00 3.20 H new ATOM 0 HZ3 LYS A 50 -9.751 14.108 5.150 1.00 3.20 H new ATOM 814 N ALA A 51 -10.263 8.522 -1.019 1.00 1.03 N ATOM 815 CA ALA A 51 -10.128 8.411 -2.500 1.00 1.04 C ATOM 816 C ALA A 51 -11.037 7.294 -3.016 1.00 1.07 C ATOM 817 O ALA A 51 -10.834 6.766 -4.091 1.00 1.50 O ATOM 818 CB ALA A 51 -8.673 8.091 -2.858 1.00 1.03 C ATOM 0 H ALA A 51 -9.631 7.930 -0.480 1.00 1.03 H new ATOM 0 HA ALA A 51 -10.417 9.355 -2.961 1.00 1.04 H new ATOM 0 HB1 ALA A 51 -8.574 8.010 -3.940 1.00 1.03 H new ATOM 0 HB2 ALA A 51 -8.025 8.888 -2.493 1.00 1.03 H new ATOM 0 HB3 ALA A 51 -8.384 7.147 -2.395 1.00 1.03 H new ATOM 824 N HIS A 52 -12.039 6.928 -2.262 1.00 1.16 N ATOM 825 CA HIS A 52 -12.954 5.844 -2.720 1.00 1.20 C ATOM 826 C HIS A 52 -14.105 5.679 -1.723 1.00 1.34 C ATOM 827 O HIS A 52 -15.157 5.172 -2.057 1.00 1.88 O ATOM 828 CB HIS A 52 -12.172 4.533 -2.822 1.00 1.08 C ATOM 829 CG HIS A 52 -12.552 3.629 -1.682 1.00 1.13 C ATOM 830 ND1 HIS A 52 -12.629 3.842 -0.328 1.00 1.43 N flip ATOM 831 CD2 HIS A 52 -12.915 2.306 -1.879 1.00 1.65 C flip ATOM 832 CE1 HIS A 52 -13.033 2.672 0.308 1.00 1.36 C flip ATOM 833 NE2 HIS A 52 -13.192 1.778 -0.673 1.00 1.56 N flip ATOM 0 H HIS A 52 -12.262 7.331 -1.352 1.00 1.16 H new ATOM 0 HA HIS A 52 -13.363 6.104 -3.696 1.00 1.20 H new ATOM 0 HB2 HIS A 52 -12.384 4.044 -3.773 1.00 1.08 H new ATOM 0 HB3 HIS A 52 -11.101 4.734 -2.799 1.00 1.08 H new ATOM 0 HD1 HIS A 52 -12.422 4.724 0.141 1.00 1.43 H new ATOM 0 HD2 HIS A 52 -12.966 1.793 -2.828 1.00 1.65 H new ATOM 0 HE1 HIS A 52 -13.185 2.519 1.366 1.00 1.36 H new ATOM 841 N ALA A 53 -13.917 6.103 -0.503 1.00 1.69 N ATOM 842 CA ALA A 53 -15.007 5.966 0.506 1.00 1.84 C ATOM 843 C ALA A 53 -15.419 7.352 1.005 1.00 2.06 C ATOM 844 O ALA A 53 -16.523 7.473 1.510 1.00 2.21 O ATOM 845 CB ALA A 53 -14.512 5.125 1.684 1.00 1.64 C ATOM 846 OXT ALA A 53 -14.624 8.268 0.875 1.00 2.61 O ATOM 0 H ALA A 53 -13.059 6.537 -0.162 1.00 1.69 H new ATOM 0 HA ALA A 53 -15.865 5.476 0.047 1.00 1.84 H new ATOM 0 HB1 ALA A 53 -15.309 5.026 2.421 1.00 1.64 H new ATOM 0 HB2 ALA A 53 -14.221 4.137 1.329 1.00 1.64 H new ATOM 0 HB3 ALA A 53 -13.652 5.613 2.143 1.00 1.64 H new TER 852 ALA A 53 END