USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 307 hydrogens (0 hets) HEADER COLLAGEN FACIT XIV 15-FEB-99 1B9P TITLE NMR STRUCTURE OF HEPARIN BINDING SITE OF NON COLLAGENOUS TITLE 2 DOMAIN I (NC1) OF COLLAGEN FACIT XIV COMPND MOL_ID: 1; COMPND 2 MOLECULE: PROTEIN (COLLAGEN ALPHA 1); COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: FRAGMENT 84-116 OF NC1 (HEPARIN BINDING SITE); COMPND 5 SYNONYM: ALPHA 1 TYPE XIV COLLAGEN; COMPND 6 ENGINEERED: YES; COMPND 7 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PROTEIN WAS CHEMICALLY SYNTHESIZED. THE SOURCE 4 SEQUENCE OF THIS PROTEIN IS NATURALLY FOUND SOURCE 5 EXTRACELLULARLY IN THE EMBRYO OF GALLUS GALLUS (CHICKEN). KEYWDS COLLAGEN FACIT XIV, HEPARIN-BINDING SITE, NC1 EXPDTA SOLUTION NMR AUTHOR R.MONTSERRET,G.DELEAGE,F.PENIN REVDAT 4 24-FEB-09 1B9P 1 VERSN REVDAT 3 01-APR-03 1B9P 1 JRNL REVDAT 2 18-JUN-99 1B9P 1 JRNL REVDAT 1 25-FEB-99 1B9P 0 JRNL AUTH R.MONTSERRET,E.AUBERT-FOUCHER,M.J.MCLEISH,J.M.HILL, JRNL AUTH 2 D.FICHEUX,M.JAQUINOD,M.VAN DER REST,G.DELEAGE, JRNL AUTH 3 F.PENIN JRNL TITL STRUCTURAL ANALYSIS OF THE HEPARIN-BINDING SITE OF JRNL TITL 2 THE NC1 DOMAIN OF COLLAGEN XIV BY CD AND NMR. JRNL REF BIOCHEMISTRY V. 38 6479 1999 JRNL REFN ISSN 0006-2960 JRNL PMID 10350466 JRNL DOI 10.1021/BI9900222 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH C.GIRY-LOZINGUEZ,E.AUBERT-FOUCHER,F.PENIN, REMARK 1 AUTH 2 G.DELEAGE,B.DUBLET,M.VAN DER REST REMARK 1 TITL IDENTIFICATION AND CHARACTERIZATION OF A HEPARIN REMARK 1 TITL 2 BINDING SITE WITHIN THE NC1 DOMAIN OF CHICKEN REMARK 1 TITL 3 COLLAGEN XIV REMARK 1 REF MATRIX BIOL. V. 17 145 1998 REMARK 1 REFN ISSN 0945-053X REMARK 1 DOI 10.1016/S0945-053X(98)90027-0 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 1B9P COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 19-FEB-99. REMARK 100 THE RCSB ID CODE IS RCSB000486. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 293 REMARK 210 PH : 6.0 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : UNITY PLUS REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : VNMR REMARK 210 METHOD USED : DISTANCE GEOMETRY REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NO RESTRAINT VIOLATION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: AVERAGED STRUCTURE REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 VAL A 3 67.20 -115.02 REMARK 500 ARG A 6 -69.58 -153.04 REMARK 500 SER A 7 87.84 31.75 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 ARG A 6 0.31 SIDE_CHAIN REMARK 500 ARG A 12 0.30 SIDE_CHAIN REMARK 500 ARG A 14 0.31 SIDE_CHAIN REMARK 500 ARG A 15 0.32 SIDE_CHAIN REMARK 500 ARG A 20 0.32 SIDE_CHAIN REMARK 500 ARG A 29 0.27 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL DBREF 1B9P A 1 34 UNP P32018 COEA1_CHICK 1852 1885 SEQADV 1B9P CYS A 1 UNP P32018 GLU 1852 ENGINEERED MUTATION SEQRES 1 A 34 CYS ALA VAL GLU LEU ARG SER PRO GLY ILE SER ARG PHE SEQRES 2 A 34 ARG ARG LYS ILE ALA LYS ARG SER ILE LYS THR LEU GLU SEQRES 3 A 34 HIS LYS ARG GLU ASN ALA LYS GLU HELIX 1 1 SER A 11 ARG A 29 1 19 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ 141:sc= 0.0569 (180deg=0) USER MOD Single : A 1 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 100:sc= 0.637 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 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 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 88:sc= 0.177 USER MOD Single : A 27 HIS : no HD1:sc= -0.152 X(o=-0.15,f=-0.018) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0.00105 X(o=0.001,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -23.284 7.726 4.920 1.00 5.78 N ATOM 2 CA CYS A 1 -23.838 6.461 5.494 1.00 4.91 C ATOM 3 C CYS A 1 -22.786 5.345 5.449 1.00 3.96 C ATOM 4 O CYS A 1 -21.826 5.419 4.700 1.00 3.93 O ATOM 5 CB CYS A 1 -25.060 6.097 4.640 1.00 5.02 C ATOM 6 SG CYS A 1 -26.538 6.897 5.318 1.00 5.60 S ATOM 0 H1 CYS A 1 -24.019 8.204 4.360 1.00 5.78 H new ATOM 0 H2 CYS A 1 -22.975 8.351 5.692 1.00 5.78 H new ATOM 0 H3 CYS A 1 -22.473 7.504 4.308 1.00 5.78 H new ATOM 0 HA CYS A 1 -24.118 6.589 6.540 1.00 4.91 H new ATOM 0 HB2 CYS A 1 -24.903 6.415 3.609 1.00 5.02 H new ATOM 0 HB3 CYS A 1 -25.195 5.016 4.623 1.00 5.02 H new ATOM 0 HG CYS A 1 -27.571 6.588 4.591 1.00 5.60 H new ATOM 14 N ALA A 2 -22.968 4.318 6.246 1.00 3.36 N ATOM 15 CA ALA A 2 -21.993 3.182 6.271 1.00 2.48 C ATOM 16 C ALA A 2 -22.085 2.364 4.975 1.00 1.96 C ATOM 17 O ALA A 2 -23.145 2.256 4.384 1.00 2.54 O ATOM 18 CB ALA A 2 -22.369 2.322 7.481 1.00 3.05 C ATOM 0 H ALA A 2 -23.757 4.218 6.885 1.00 3.36 H new ATOM 0 HA ALA A 2 -20.967 3.542 6.347 1.00 2.48 H new ATOM 0 HB1 ALA A 2 -21.688 1.474 7.550 1.00 3.05 H new ATOM 0 HB2 ALA A 2 -22.297 2.920 8.389 1.00 3.05 H new ATOM 0 HB3 ALA A 2 -23.390 1.959 7.366 1.00 3.05 H new ATOM 24 N VAL A 3 -20.985 1.795 4.543 1.00 1.64 N ATOM 25 CA VAL A 3 -20.981 0.978 3.289 1.00 1.95 C ATOM 26 C VAL A 3 -20.663 -0.483 3.631 1.00 2.42 C ATOM 27 O VAL A 3 -19.626 -1.019 3.278 1.00 3.14 O ATOM 28 CB VAL A 3 -19.962 1.614 2.323 1.00 2.42 C ATOM 29 CG1 VAL A 3 -20.491 2.970 1.851 1.00 2.19 C ATOM 30 CG2 VAL A 3 -18.589 1.819 2.981 1.00 2.92 C ATOM 0 H VAL A 3 -20.081 1.863 5.011 1.00 1.64 H new ATOM 0 HA VAL A 3 -21.955 0.971 2.800 1.00 1.95 H new ATOM 0 HB VAL A 3 -19.835 0.931 1.483 1.00 2.42 H new ATOM 0 HG11 VAL A 3 -19.773 3.423 1.168 1.00 2.19 H new ATOM 0 HG12 VAL A 3 -21.442 2.831 1.338 1.00 2.19 H new ATOM 0 HG13 VAL A 3 -20.635 3.624 2.711 1.00 2.19 H new ATOM 0 HG21 VAL A 3 -17.905 2.269 2.262 1.00 2.92 H new ATOM 0 HG22 VAL A 3 -18.694 2.477 3.844 1.00 2.92 H new ATOM 0 HG23 VAL A 3 -18.193 0.856 3.305 1.00 2.92 H new ATOM 40 N GLU A 4 -21.580 -1.115 4.331 1.00 2.62 N ATOM 41 CA GLU A 4 -21.456 -2.550 4.766 1.00 3.60 C ATOM 42 C GLU A 4 -20.250 -2.808 5.691 1.00 3.15 C ATOM 43 O GLU A 4 -19.916 -3.955 5.927 1.00 3.93 O ATOM 44 CB GLU A 4 -21.329 -3.398 3.492 1.00 4.68 C ATOM 45 CG GLU A 4 -22.573 -3.253 2.607 1.00 5.21 C ATOM 46 CD GLU A 4 -23.536 -4.408 2.886 1.00 6.19 C ATOM 47 OE1 GLU A 4 -23.374 -5.458 2.283 1.00 6.72 O ATOM 48 OE2 GLU A 4 -24.419 -4.218 3.705 1.00 6.62 O ATOM 0 H GLU A 4 -22.449 -0.674 4.632 1.00 2.62 H new ATOM 0 HA GLU A 4 -22.338 -2.814 5.350 1.00 3.60 H new ATOM 0 HB2 GLU A 4 -20.444 -3.092 2.934 1.00 4.68 H new ATOM 0 HB3 GLU A 4 -21.190 -4.445 3.761 1.00 4.68 H new ATOM 0 HG2 GLU A 4 -23.064 -2.300 2.805 1.00 5.21 H new ATOM 0 HG3 GLU A 4 -22.286 -3.251 1.555 1.00 5.21 H new ATOM 55 N LEU A 5 -19.597 -1.785 6.210 1.00 2.12 N ATOM 56 CA LEU A 5 -18.409 -1.949 7.115 1.00 1.96 C ATOM 57 C LEU A 5 -17.287 -2.778 6.458 1.00 2.15 C ATOM 58 O LEU A 5 -16.474 -3.367 7.148 1.00 2.67 O ATOM 59 CB LEU A 5 -18.942 -2.606 8.401 1.00 1.84 C ATOM 60 CG LEU A 5 -18.886 -1.638 9.591 1.00 1.92 C ATOM 61 CD1 LEU A 5 -17.443 -1.217 9.881 1.00 2.26 C ATOM 62 CD2 LEU A 5 -19.735 -0.392 9.307 1.00 1.97 C ATOM 0 H LEU A 5 -19.850 -0.812 6.035 1.00 2.12 H new ATOM 0 HA LEU A 5 -17.948 -0.986 7.332 1.00 1.96 H new ATOM 0 HB2 LEU A 5 -19.970 -2.933 8.245 1.00 1.84 H new ATOM 0 HB3 LEU A 5 -18.355 -3.496 8.627 1.00 1.84 H new ATOM 0 HG LEU A 5 -19.285 -2.155 10.464 1.00 1.92 H new ATOM 0 HD11 LEU A 5 -17.427 -0.531 10.728 1.00 2.26 H new ATOM 0 HD12 LEU A 5 -16.847 -2.099 10.117 1.00 2.26 H new ATOM 0 HD13 LEU A 5 -17.026 -0.721 9.005 1.00 2.26 H new ATOM 0 HD21 LEU A 5 -19.685 0.285 10.160 1.00 1.97 H new ATOM 0 HD22 LEU A 5 -19.354 0.114 8.420 1.00 1.97 H new ATOM 0 HD23 LEU A 5 -20.771 -0.688 9.139 1.00 1.97 H new ATOM 74 N ARG A 6 -17.235 -2.825 5.144 1.00 1.90 N ATOM 75 CA ARG A 6 -16.189 -3.596 4.402 1.00 2.33 C ATOM 76 C ARG A 6 -15.994 -2.926 3.033 1.00 2.08 C ATOM 77 O ARG A 6 -14.962 -2.327 2.811 1.00 2.15 O ATOM 78 CB ARG A 6 -16.736 -5.032 4.303 1.00 2.62 C ATOM 79 CG ARG A 6 -15.608 -6.048 4.079 1.00 3.48 C ATOM 80 CD ARG A 6 -16.081 -7.438 4.529 1.00 3.91 C ATOM 81 NE ARG A 6 -15.830 -8.356 3.378 1.00 4.28 N ATOM 82 CZ ARG A 6 -16.797 -9.101 2.903 1.00 4.67 C ATOM 83 NH1 ARG A 6 -17.718 -8.561 2.146 1.00 5.48 N ATOM 84 NH2 ARG A 6 -16.829 -10.376 3.194 1.00 4.56 N ATOM 0 H ARG A 6 -17.899 -2.343 4.539 1.00 1.90 H new ATOM 0 HA ARG A 6 -15.212 -3.616 4.886 1.00 2.33 H new ATOM 0 HB2 ARG A 6 -17.275 -5.281 5.217 1.00 2.62 H new ATOM 0 HB3 ARG A 6 -17.452 -5.094 3.483 1.00 2.62 H new ATOM 0 HG2 ARG A 6 -15.327 -6.070 3.026 1.00 3.48 H new ATOM 0 HG3 ARG A 6 -14.721 -5.754 4.640 1.00 3.48 H new ATOM 0 HD2 ARG A 6 -15.537 -7.766 5.415 1.00 3.91 H new ATOM 0 HD3 ARG A 6 -17.139 -7.423 4.792 1.00 3.91 H new ATOM 0 HE ARG A 6 -14.901 -8.403 2.960 1.00 4.28 H new ATOM 0 HH11 ARG A 6 -17.680 -7.565 1.929 1.00 5.48 H new ATOM 0 HH12 ARG A 6 -18.473 -9.136 1.773 1.00 5.48 H new ATOM 0 HH21 ARG A 6 -16.105 -10.782 3.786 1.00 4.56 H new ATOM 0 HH22 ARG A 6 -17.578 -10.964 2.829 1.00 4.56 H new ATOM 98 N SER A 7 -16.973 -3.022 2.153 1.00 2.04 N ATOM 99 CA SER A 7 -16.944 -2.414 0.778 1.00 2.04 C ATOM 100 C SER A 7 -15.545 -2.333 0.132 1.00 1.37 C ATOM 101 O SER A 7 -14.869 -1.327 0.267 1.00 1.48 O ATOM 102 CB SER A 7 -17.562 -1.024 0.950 1.00 2.81 C ATOM 103 OG SER A 7 -18.943 -1.094 0.619 1.00 3.96 O ATOM 0 H SER A 7 -17.838 -3.527 2.348 1.00 2.04 H new ATOM 0 HA SER A 7 -17.496 -3.048 0.084 1.00 2.04 H new ATOM 0 HB2 SER A 7 -17.437 -0.679 1.976 1.00 2.81 H new ATOM 0 HB3 SER A 7 -17.056 -0.303 0.308 1.00 2.81 H new ATOM 0 HG SER A 7 -19.474 -1.150 1.441 1.00 3.96 H new ATOM 109 N PRO A 8 -15.146 -3.384 -0.554 1.00 1.38 N ATOM 110 CA PRO A 8 -13.812 -3.409 -1.222 1.00 1.47 C ATOM 111 C PRO A 8 -13.815 -2.569 -2.515 1.00 1.35 C ATOM 112 O PRO A 8 -13.561 -3.074 -3.593 1.00 1.95 O ATOM 113 CB PRO A 8 -13.578 -4.897 -1.495 1.00 2.39 C ATOM 114 CG PRO A 8 -14.938 -5.509 -1.565 1.00 2.72 C ATOM 115 CD PRO A 8 -15.877 -4.642 -0.776 1.00 2.14 C ATOM 0 HA PRO A 8 -13.020 -2.971 -0.615 1.00 1.47 H new ATOM 0 HB2 PRO A 8 -13.033 -5.044 -2.428 1.00 2.39 H new ATOM 0 HB3 PRO A 8 -12.983 -5.352 -0.703 1.00 2.39 H new ATOM 0 HG2 PRO A 8 -15.269 -5.585 -2.601 1.00 2.72 H new ATOM 0 HG3 PRO A 8 -14.922 -6.521 -1.160 1.00 2.72 H new ATOM 0 HD2 PRO A 8 -16.804 -4.468 -1.322 1.00 2.14 H new ATOM 0 HD3 PRO A 8 -16.147 -5.113 0.169 1.00 2.14 H new ATOM 123 N GLY A 9 -14.094 -1.291 -2.405 1.00 1.11 N ATOM 124 CA GLY A 9 -14.116 -0.387 -3.593 1.00 1.10 C ATOM 125 C GLY A 9 -12.806 0.395 -3.561 1.00 1.06 C ATOM 126 O GLY A 9 -11.856 0.028 -4.226 1.00 1.89 O ATOM 0 H GLY A 9 -14.312 -0.830 -1.521 1.00 1.11 H new ATOM 0 HA2 GLY A 9 -14.204 -0.960 -4.516 1.00 1.10 H new ATOM 0 HA3 GLY A 9 -14.972 0.287 -3.553 1.00 1.10 H new ATOM 130 N ILE A 10 -12.755 1.452 -2.781 1.00 0.87 N ATOM 131 CA ILE A 10 -11.503 2.266 -2.677 1.00 0.92 C ATOM 132 C ILE A 10 -10.481 1.477 -1.846 1.00 0.76 C ATOM 133 O ILE A 10 -9.302 1.551 -2.124 1.00 0.84 O ATOM 134 CB ILE A 10 -11.878 3.610 -2.026 1.00 1.01 C ATOM 135 CG1 ILE A 10 -12.653 4.462 -3.041 1.00 1.72 C ATOM 136 CG2 ILE A 10 -10.616 4.371 -1.597 1.00 1.64 C ATOM 137 CD1 ILE A 10 -13.254 5.694 -2.357 1.00 2.58 C ATOM 0 H ILE A 10 -13.532 1.785 -2.210 1.00 0.87 H new ATOM 0 HA ILE A 10 -11.053 2.467 -3.649 1.00 0.92 H new ATOM 0 HB ILE A 10 -12.491 3.415 -1.146 1.00 1.01 H new ATOM 0 HG12 ILE A 10 -11.988 4.774 -3.846 1.00 1.72 H new ATOM 0 HG13 ILE A 10 -13.446 3.867 -3.494 1.00 1.72 H new ATOM 0 HG21 ILE A 10 -10.900 5.318 -1.139 1.00 1.64 H new ATOM 0 HG22 ILE A 10 -10.058 3.773 -0.877 1.00 1.64 H new ATOM 0 HG23 ILE A 10 -9.992 4.563 -2.470 1.00 1.64 H new ATOM 0 HD11 ILE A 10 -13.800 6.287 -3.090 1.00 2.58 H new ATOM 0 HD12 ILE A 10 -13.935 5.376 -1.568 1.00 2.58 H new ATOM 0 HD13 ILE A 10 -12.455 6.297 -1.925 1.00 2.58 H new ATOM 149 N SER A 11 -10.912 0.728 -0.851 1.00 0.70 N ATOM 150 CA SER A 11 -9.967 -0.076 -0.009 1.00 0.80 C ATOM 151 C SER A 11 -9.218 -1.070 -0.907 1.00 0.86 C ATOM 152 O SER A 11 -8.005 -1.100 -0.899 1.00 0.95 O ATOM 153 CB SER A 11 -10.823 -0.816 1.024 1.00 0.96 C ATOM 154 OG SER A 11 -11.115 0.060 2.106 1.00 1.38 O ATOM 0 H SER A 11 -11.893 0.641 -0.586 1.00 0.70 H new ATOM 0 HA SER A 11 -9.228 0.551 0.489 1.00 0.80 H new ATOM 0 HB2 SER A 11 -11.747 -1.165 0.564 1.00 0.96 H new ATOM 0 HB3 SER A 11 -10.295 -1.697 1.387 1.00 0.96 H new ATOM 0 HG SER A 11 -11.664 -0.410 2.768 1.00 1.38 H new ATOM 160 N ARG A 12 -9.923 -1.863 -1.684 1.00 0.89 N ATOM 161 CA ARG A 12 -9.253 -2.850 -2.597 1.00 1.11 C ATOM 162 C ARG A 12 -8.465 -2.146 -3.721 1.00 1.11 C ATOM 163 O ARG A 12 -7.697 -2.792 -4.407 1.00 1.32 O ATOM 164 CB ARG A 12 -10.364 -3.725 -3.192 1.00 1.28 C ATOM 165 CG ARG A 12 -9.938 -5.197 -3.160 1.00 1.64 C ATOM 166 CD ARG A 12 -9.897 -5.780 -4.577 1.00 1.95 C ATOM 167 NE ARG A 12 -11.232 -6.411 -4.795 1.00 2.31 N ATOM 168 CZ ARG A 12 -11.404 -7.688 -4.566 1.00 3.09 C ATOM 169 NH1 ARG A 12 -10.921 -8.571 -5.405 1.00 3.42 N ATOM 170 NH2 ARG A 12 -12.055 -8.064 -3.496 1.00 3.86 N ATOM 0 H ARG A 12 -10.942 -1.869 -1.725 1.00 0.89 H new ATOM 0 HA ARG A 12 -8.530 -3.445 -2.039 1.00 1.11 H new ATOM 0 HB2 ARG A 12 -11.287 -3.591 -2.627 1.00 1.28 H new ATOM 0 HB3 ARG A 12 -10.571 -3.419 -4.217 1.00 1.28 H new ATOM 0 HG2 ARG A 12 -8.956 -5.286 -2.696 1.00 1.64 H new ATOM 0 HG3 ARG A 12 -10.634 -5.769 -2.546 1.00 1.64 H new ATOM 0 HD2 ARG A 12 -9.707 -5.001 -5.315 1.00 1.95 H new ATOM 0 HD3 ARG A 12 -9.097 -6.514 -4.675 1.00 1.95 H new ATOM 0 HE ARG A 12 -12.014 -5.844 -5.124 1.00 2.31 H new ATOM 0 HH11 ARG A 12 -10.413 -8.262 -6.234 1.00 3.42 H new ATOM 0 HH12 ARG A 12 -11.053 -9.567 -5.229 1.00 3.42 H new ATOM 0 HH21 ARG A 12 -12.422 -7.365 -2.851 1.00 3.86 H new ATOM 0 HH22 ARG A 12 -12.195 -9.056 -3.307 1.00 3.86 H new ATOM 184 N PHE A 13 -8.649 -0.857 -3.905 1.00 0.96 N ATOM 185 CA PHE A 13 -7.937 -0.074 -4.962 1.00 1.08 C ATOM 186 C PHE A 13 -6.700 0.596 -4.335 1.00 0.88 C ATOM 187 O PHE A 13 -5.614 0.534 -4.887 1.00 0.92 O ATOM 188 CB PHE A 13 -9.015 0.925 -5.416 1.00 1.30 C ATOM 189 CG PHE A 13 -8.481 2.030 -6.300 1.00 1.33 C ATOM 190 CD1 PHE A 13 -7.985 3.205 -5.725 1.00 1.58 C ATOM 191 CD2 PHE A 13 -8.491 1.884 -7.692 1.00 2.04 C ATOM 192 CE1 PHE A 13 -7.499 4.233 -6.538 1.00 1.59 C ATOM 193 CE2 PHE A 13 -8.005 2.913 -8.507 1.00 2.25 C ATOM 194 CZ PHE A 13 -7.507 4.087 -7.930 1.00 1.63 C ATOM 0 H PHE A 13 -9.290 -0.298 -3.341 1.00 0.96 H new ATOM 0 HA PHE A 13 -7.553 -0.651 -5.803 1.00 1.08 H new ATOM 0 HB2 PHE A 13 -9.795 0.386 -5.953 1.00 1.30 H new ATOM 0 HB3 PHE A 13 -9.482 1.368 -4.536 1.00 1.30 H new ATOM 0 HD1 PHE A 13 -7.978 3.318 -4.651 1.00 1.58 H new ATOM 0 HD2 PHE A 13 -8.874 0.977 -8.137 1.00 2.04 H new ATOM 0 HE1 PHE A 13 -7.117 5.140 -6.092 1.00 1.59 H new ATOM 0 HE2 PHE A 13 -8.014 2.801 -9.581 1.00 2.25 H new ATOM 0 HZ PHE A 13 -7.129 4.880 -8.559 1.00 1.63 H new ATOM 204 N ARG A 14 -6.871 1.226 -3.192 1.00 0.79 N ATOM 205 CA ARG A 14 -5.747 1.917 -2.483 1.00 0.91 C ATOM 206 C ARG A 14 -4.758 0.927 -1.843 1.00 0.94 C ATOM 207 O ARG A 14 -3.584 1.237 -1.772 1.00 1.04 O ATOM 208 CB ARG A 14 -6.399 2.831 -1.431 1.00 1.06 C ATOM 209 CG ARG A 14 -6.924 2.028 -0.234 1.00 1.25 C ATOM 210 CD ARG A 14 -7.814 2.908 0.649 1.00 1.25 C ATOM 211 NE ARG A 14 -7.225 2.801 2.016 1.00 1.43 N ATOM 212 CZ ARG A 14 -6.388 3.709 2.447 1.00 1.85 C ATOM 213 NH1 ARG A 14 -6.851 4.835 2.929 1.00 2.85 N ATOM 214 NH2 ARG A 14 -5.100 3.487 2.389 1.00 1.92 N ATOM 0 H ARG A 14 -7.768 1.290 -2.711 1.00 0.79 H new ATOM 0 HA ARG A 14 -5.148 2.492 -3.189 1.00 0.91 H new ATOM 0 HB2 ARG A 14 -5.672 3.566 -1.086 1.00 1.06 H new ATOM 0 HB3 ARG A 14 -7.220 3.384 -1.887 1.00 1.06 H new ATOM 0 HG2 ARG A 14 -7.489 1.165 -0.586 1.00 1.25 H new ATOM 0 HG3 ARG A 14 -6.087 1.644 0.350 1.00 1.25 H new ATOM 0 HD2 ARG A 14 -7.818 3.941 0.301 1.00 1.25 H new ATOM 0 HD3 ARG A 14 -8.848 2.563 0.636 1.00 1.25 H new ATOM 0 HE ARG A 14 -7.476 2.016 2.617 1.00 1.43 H new ATOM 0 HH11 ARG A 14 -7.857 4.998 2.966 1.00 2.85 H new ATOM 0 HH12 ARG A 14 -6.206 5.549 3.267 1.00 2.85 H new ATOM 0 HH21 ARG A 14 -4.751 2.608 2.008 1.00 1.92 H new ATOM 0 HH22 ARG A 14 -4.445 4.193 2.724 1.00 1.92 H new ATOM 228 N ARG A 15 -5.193 -0.230 -1.387 1.00 1.02 N ATOM 229 CA ARG A 15 -4.243 -1.210 -0.760 1.00 1.28 C ATOM 230 C ARG A 15 -3.128 -1.590 -1.746 1.00 1.15 C ATOM 231 O ARG A 15 -1.978 -1.691 -1.356 1.00 1.31 O ATOM 232 CB ARG A 15 -5.071 -2.432 -0.349 1.00 1.59 C ATOM 233 CG ARG A 15 -5.817 -2.124 0.953 1.00 1.97 C ATOM 234 CD ARG A 15 -5.859 -3.374 1.834 1.00 2.53 C ATOM 235 NE ARG A 15 -4.699 -3.261 2.767 1.00 3.14 N ATOM 236 CZ ARG A 15 -4.317 -4.304 3.458 1.00 3.84 C ATOM 237 NH1 ARG A 15 -3.463 -5.151 2.942 1.00 4.55 N ATOM 238 NH2 ARG A 15 -4.789 -4.496 4.664 1.00 4.21 N ATOM 0 H ARG A 15 -6.165 -0.536 -1.423 1.00 1.02 H new ATOM 0 HA ARG A 15 -3.751 -0.778 0.111 1.00 1.28 H new ATOM 0 HB2 ARG A 15 -5.780 -2.686 -1.136 1.00 1.59 H new ATOM 0 HB3 ARG A 15 -4.421 -3.297 -0.214 1.00 1.59 H new ATOM 0 HG2 ARG A 15 -5.321 -1.311 1.483 1.00 1.97 H new ATOM 0 HG3 ARG A 15 -6.831 -1.790 0.732 1.00 1.97 H new ATOM 0 HD2 ARG A 15 -6.798 -3.432 2.385 1.00 2.53 H new ATOM 0 HD3 ARG A 15 -5.787 -4.279 1.231 1.00 2.53 H new ATOM 0 HE ARG A 15 -4.206 -2.374 2.865 1.00 3.14 H new ATOM 0 HH11 ARG A 15 -3.096 -4.997 2.003 1.00 4.55 H new ATOM 0 HH12 ARG A 15 -3.164 -5.965 3.479 1.00 4.55 H new ATOM 0 HH21 ARG A 15 -5.453 -3.833 5.063 1.00 4.21 H new ATOM 0 HH22 ARG A 15 -4.492 -5.309 5.204 1.00 4.21 H new ATOM 252 N LYS A 16 -3.461 -1.785 -3.004 1.00 0.99 N ATOM 253 CA LYS A 16 -2.432 -2.147 -4.034 1.00 1.01 C ATOM 254 C LYS A 16 -1.513 -0.938 -4.279 1.00 0.84 C ATOM 255 O LYS A 16 -0.311 -1.098 -4.404 1.00 0.84 O ATOM 256 CB LYS A 16 -3.206 -2.518 -5.305 1.00 1.19 C ATOM 257 CG LYS A 16 -2.341 -3.408 -6.206 1.00 1.64 C ATOM 258 CD LYS A 16 -2.306 -2.850 -7.633 1.00 2.15 C ATOM 259 CE LYS A 16 -2.189 -4.004 -8.637 1.00 2.13 C ATOM 260 NZ LYS A 16 -3.264 -3.794 -9.650 1.00 2.56 N ATOM 0 H LYS A 16 -4.413 -1.708 -3.363 1.00 0.99 H new ATOM 0 HA LYS A 16 -1.804 -2.979 -3.715 1.00 1.01 H new ATOM 0 HB2 LYS A 16 -4.126 -3.039 -5.041 1.00 1.19 H new ATOM 0 HB3 LYS A 16 -3.494 -1.614 -5.842 1.00 1.19 H new ATOM 0 HG2 LYS A 16 -1.329 -3.466 -5.806 1.00 1.64 H new ATOM 0 HG3 LYS A 16 -2.739 -4.423 -6.215 1.00 1.64 H new ATOM 0 HD2 LYS A 16 -3.210 -2.274 -7.831 1.00 2.15 H new ATOM 0 HD3 LYS A 16 -1.462 -2.169 -7.747 1.00 2.15 H new ATOM 0 HE2 LYS A 16 -1.207 -4.009 -9.109 1.00 2.13 H new ATOM 0 HE3 LYS A 16 -2.308 -4.966 -8.138 1.00 2.13 H new ATOM 0 HZ1 LYS A 16 -3.227 -4.555 -10.358 1.00 2.56 H new ATOM 0 HZ2 LYS A 16 -4.191 -3.804 -9.179 1.00 2.56 H new ATOM 0 HZ3 LYS A 16 -3.124 -2.877 -10.120 1.00 2.56 H new ATOM 274 N ILE A 17 -2.071 0.254 -4.338 1.00 0.80 N ATOM 275 CA ILE A 17 -1.260 1.496 -4.563 1.00 0.88 C ATOM 276 C ILE A 17 -0.219 1.615 -3.436 1.00 0.84 C ATOM 277 O ILE A 17 0.934 1.906 -3.697 1.00 0.87 O ATOM 278 CB ILE A 17 -2.258 2.671 -4.550 1.00 1.07 C ATOM 279 CG1 ILE A 17 -3.114 2.643 -5.824 1.00 1.20 C ATOM 280 CG2 ILE A 17 -1.513 4.010 -4.478 1.00 1.35 C ATOM 281 CD1 ILE A 17 -4.295 3.612 -5.694 1.00 1.37 C ATOM 0 H ILE A 17 -3.073 0.418 -4.238 1.00 0.80 H new ATOM 0 HA ILE A 17 -0.717 1.484 -5.508 1.00 0.88 H new ATOM 0 HB ILE A 17 -2.896 2.568 -3.672 1.00 1.07 H new ATOM 0 HG12 ILE A 17 -2.505 2.916 -6.686 1.00 1.20 H new ATOM 0 HG13 ILE A 17 -3.482 1.632 -6.001 1.00 1.20 H new ATOM 0 HG21 ILE A 17 -2.234 4.827 -4.470 1.00 1.35 H new ATOM 0 HG22 ILE A 17 -0.914 4.045 -3.568 1.00 1.35 H new ATOM 0 HG23 ILE A 17 -0.860 4.110 -5.345 1.00 1.35 H new ATOM 0 HD11 ILE A 17 -4.893 3.581 -6.605 1.00 1.37 H new ATOM 0 HD12 ILE A 17 -4.913 3.321 -4.844 1.00 1.37 H new ATOM 0 HD13 ILE A 17 -3.920 4.624 -5.540 1.00 1.37 H new ATOM 293 N ALA A 18 -0.624 1.383 -2.204 1.00 0.92 N ATOM 294 CA ALA A 18 0.323 1.467 -1.045 1.00 1.11 C ATOM 295 C ALA A 18 1.425 0.405 -1.186 1.00 1.06 C ATOM 296 O ALA A 18 2.583 0.698 -0.954 1.00 1.13 O ATOM 297 CB ALA A 18 -0.519 1.216 0.210 1.00 1.38 C ATOM 0 H ALA A 18 -1.581 1.137 -1.953 1.00 0.92 H new ATOM 0 HA ALA A 18 0.818 2.437 -0.996 1.00 1.11 H new ATOM 0 HB1 ALA A 18 0.119 1.265 1.092 1.00 1.38 H new ATOM 0 HB2 ALA A 18 -1.298 1.975 0.283 1.00 1.38 H new ATOM 0 HB3 ALA A 18 -0.978 0.229 0.149 1.00 1.38 H new ATOM 303 N LYS A 19 1.065 -0.803 -1.567 1.00 1.08 N ATOM 304 CA LYS A 19 2.053 -1.920 -1.745 1.00 1.26 C ATOM 305 C LYS A 19 3.198 -1.474 -2.673 1.00 1.01 C ATOM 306 O LYS A 19 4.357 -1.687 -2.366 1.00 1.09 O ATOM 307 CB LYS A 19 1.241 -3.073 -2.359 1.00 1.52 C ATOM 308 CG LYS A 19 2.096 -4.334 -2.539 1.00 2.66 C ATOM 309 CD LYS A 19 1.187 -5.538 -2.828 1.00 3.07 C ATOM 310 CE LYS A 19 1.714 -6.349 -4.022 1.00 4.19 C ATOM 311 NZ LYS A 19 0.788 -6.083 -5.166 1.00 4.71 N ATOM 0 H LYS A 19 0.100 -1.066 -1.767 1.00 1.08 H new ATOM 0 HA LYS A 19 2.522 -2.221 -0.808 1.00 1.26 H new ATOM 0 HB2 LYS A 19 0.388 -3.299 -1.719 1.00 1.52 H new ATOM 0 HB3 LYS A 19 0.841 -2.763 -3.325 1.00 1.52 H new ATOM 0 HG2 LYS A 19 2.801 -4.193 -3.358 1.00 2.66 H new ATOM 0 HG3 LYS A 19 2.684 -4.518 -1.640 1.00 2.66 H new ATOM 0 HD2 LYS A 19 1.131 -6.176 -1.946 1.00 3.07 H new ATOM 0 HD3 LYS A 19 0.174 -5.193 -3.036 1.00 3.07 H new ATOM 0 HE2 LYS A 19 2.733 -6.052 -4.272 1.00 4.19 H new ATOM 0 HE3 LYS A 19 1.741 -7.413 -3.785 1.00 4.19 H new ATOM 0 HZ1 LYS A 19 1.107 -6.614 -6.001 1.00 4.71 H new ATOM 0 HZ2 LYS A 19 -0.174 -6.384 -4.911 1.00 4.71 H new ATOM 0 HZ3 LYS A 19 0.787 -5.066 -5.382 1.00 4.71 H new ATOM 325 N ARG A 20 2.864 -0.856 -3.786 1.00 0.82 N ATOM 326 CA ARG A 20 3.892 -0.370 -4.766 1.00 0.82 C ATOM 327 C ARG A 20 4.790 0.708 -4.134 1.00 0.66 C ATOM 328 O ARG A 20 5.992 0.695 -4.333 1.00 0.65 O ATOM 329 CB ARG A 20 3.097 0.206 -5.949 1.00 1.11 C ATOM 330 CG ARG A 20 4.020 0.463 -7.145 1.00 1.29 C ATOM 331 CD ARG A 20 3.215 1.085 -8.295 1.00 1.51 C ATOM 332 NE ARG A 20 4.211 1.547 -9.307 1.00 2.15 N ATOM 333 CZ ARG A 20 3.806 2.016 -10.460 1.00 2.43 C ATOM 334 NH1 ARG A 20 3.532 3.290 -10.586 1.00 2.64 N ATOM 335 NH2 ARG A 20 3.679 1.206 -11.481 1.00 3.10 N ATOM 0 H ARG A 20 1.901 -0.665 -4.061 1.00 0.82 H new ATOM 0 HA ARG A 20 4.555 -1.176 -5.081 1.00 0.82 H new ATOM 0 HB2 ARG A 20 2.307 -0.488 -6.235 1.00 1.11 H new ATOM 0 HB3 ARG A 20 2.612 1.136 -5.650 1.00 1.11 H new ATOM 0 HG2 ARG A 20 4.831 1.130 -6.854 1.00 1.29 H new ATOM 0 HG3 ARG A 20 4.477 -0.471 -7.472 1.00 1.29 H new ATOM 0 HD2 ARG A 20 2.531 0.356 -8.729 1.00 1.51 H new ATOM 0 HD3 ARG A 20 2.609 1.918 -7.938 1.00 1.51 H new ATOM 0 HE ARG A 20 5.208 1.497 -9.100 1.00 2.15 H new ATOM 0 HH11 ARG A 20 3.634 3.915 -9.787 1.00 2.64 H new ATOM 0 HH12 ARG A 20 3.216 3.657 -11.484 1.00 2.64 H new ATOM 0 HH21 ARG A 20 3.895 0.215 -11.376 1.00 3.10 H new ATOM 0 HH22 ARG A 20 3.364 1.566 -12.382 1.00 3.10 H new ATOM 349 N SER A 21 4.220 1.625 -3.386 1.00 0.77 N ATOM 350 CA SER A 21 5.029 2.708 -2.736 1.00 1.01 C ATOM 351 C SER A 21 5.941 2.153 -1.629 1.00 1.06 C ATOM 352 O SER A 21 7.044 2.641 -1.466 1.00 1.36 O ATOM 353 CB SER A 21 4.025 3.708 -2.150 1.00 1.31 C ATOM 354 OG SER A 21 4.604 5.009 -2.146 1.00 1.71 O ATOM 0 H SER A 21 3.219 1.670 -3.196 1.00 0.77 H new ATOM 0 HA SER A 21 5.686 3.179 -3.467 1.00 1.01 H new ATOM 0 HB2 SER A 21 3.108 3.707 -2.739 1.00 1.31 H new ATOM 0 HB3 SER A 21 3.753 3.416 -1.136 1.00 1.31 H new ATOM 0 HG SER A 21 3.964 5.651 -1.774 1.00 1.71 H new ATOM 360 N ILE A 22 5.499 1.163 -0.883 1.00 1.23 N ATOM 361 CA ILE A 22 6.344 0.584 0.215 1.00 1.56 C ATOM 362 C ILE A 22 7.559 -0.150 -0.368 1.00 1.40 C ATOM 363 O ILE A 22 8.669 0.110 0.059 1.00 1.41 O ATOM 364 CB ILE A 22 5.450 -0.370 1.029 1.00 1.97 C ATOM 365 CG1 ILE A 22 4.306 0.409 1.691 1.00 2.24 C ATOM 366 CG2 ILE A 22 6.265 -1.056 2.135 1.00 2.35 C ATOM 367 CD1 ILE A 22 3.079 -0.495 1.829 1.00 2.55 C ATOM 0 H ILE A 22 4.582 0.729 -0.989 1.00 1.23 H new ATOM 0 HA ILE A 22 6.733 1.372 0.860 1.00 1.56 H new ATOM 0 HB ILE A 22 5.049 -1.117 0.345 1.00 1.97 H new ATOM 0 HG12 ILE A 22 4.617 0.768 2.672 1.00 2.24 H new ATOM 0 HG13 ILE A 22 4.058 1.287 1.094 1.00 2.24 H new ATOM 0 HG21 ILE A 22 5.618 -1.727 2.701 1.00 2.35 H new ATOM 0 HG22 ILE A 22 7.077 -1.628 1.687 1.00 2.35 H new ATOM 0 HG23 ILE A 22 6.679 -0.301 2.804 1.00 2.35 H new ATOM 0 HD11 ILE A 22 2.268 0.061 2.300 1.00 2.55 H new ATOM 0 HD12 ILE A 22 2.763 -0.832 0.842 1.00 2.55 H new ATOM 0 HD13 ILE A 22 3.331 -1.359 2.444 1.00 2.55 H new ATOM 379 N LYS A 23 7.357 -1.042 -1.316 1.00 1.40 N ATOM 380 CA LYS A 23 8.493 -1.805 -1.938 1.00 1.51 C ATOM 381 C LYS A 23 9.594 -0.862 -2.448 1.00 1.30 C ATOM 382 O LYS A 23 10.766 -1.109 -2.224 1.00 1.36 O ATOM 383 CB LYS A 23 7.896 -2.632 -3.088 1.00 1.67 C ATOM 384 CG LYS A 23 8.265 -4.110 -2.902 1.00 2.10 C ATOM 385 CD LYS A 23 8.746 -4.723 -4.222 1.00 2.19 C ATOM 386 CE LYS A 23 10.196 -4.307 -4.500 1.00 3.00 C ATOM 387 NZ LYS A 23 10.489 -4.756 -5.894 1.00 3.79 N ATOM 0 H LYS A 23 6.438 -1.276 -1.690 1.00 1.40 H new ATOM 0 HA LYS A 23 8.967 -2.452 -1.199 1.00 1.51 H new ATOM 0 HB2 LYS A 23 6.812 -2.517 -3.108 1.00 1.67 H new ATOM 0 HB3 LYS A 23 8.273 -2.270 -4.044 1.00 1.67 H new ATOM 0 HG2 LYS A 23 9.046 -4.202 -2.148 1.00 2.10 H new ATOM 0 HG3 LYS A 23 7.400 -4.662 -2.534 1.00 2.10 H new ATOM 0 HD2 LYS A 23 8.674 -5.810 -4.175 1.00 2.19 H new ATOM 0 HD3 LYS A 23 8.103 -4.396 -5.039 1.00 2.19 H new ATOM 0 HE2 LYS A 23 10.319 -3.228 -4.403 1.00 3.00 H new ATOM 0 HE3 LYS A 23 10.879 -4.771 -3.788 1.00 3.00 H new ATOM 0 HZ1 LYS A 23 11.466 -4.500 -6.143 1.00 3.79 H new ATOM 0 HZ2 LYS A 23 10.374 -5.788 -5.958 1.00 3.79 H new ATOM 0 HZ3 LYS A 23 9.831 -4.293 -6.553 1.00 3.79 H new ATOM 401 N THR A 24 9.223 0.207 -3.118 1.00 1.15 N ATOM 402 CA THR A 24 10.231 1.186 -3.646 1.00 1.12 C ATOM 403 C THR A 24 10.950 1.886 -2.481 1.00 0.96 C ATOM 404 O THR A 24 12.125 2.189 -2.580 1.00 1.02 O ATOM 405 CB THR A 24 9.441 2.199 -4.489 1.00 1.19 C ATOM 406 OG1 THR A 24 8.780 1.511 -5.541 1.00 1.81 O ATOM 407 CG2 THR A 24 10.370 3.251 -5.102 1.00 1.78 C ATOM 0 H THR A 24 8.253 0.445 -3.324 1.00 1.15 H new ATOM 0 HA THR A 24 10.997 0.693 -4.244 1.00 1.12 H new ATOM 0 HB THR A 24 8.723 2.700 -3.840 1.00 1.19 H new ATOM 0 HG1 THR A 24 7.901 1.207 -5.232 1.00 1.81 H new ATOM 0 HG21 THR A 24 9.783 3.954 -5.693 1.00 1.78 H new ATOM 0 HG22 THR A 24 10.887 3.788 -4.306 1.00 1.78 H new ATOM 0 HG23 THR A 24 11.102 2.760 -5.743 1.00 1.78 H new ATOM 415 N LEU A 25 10.257 2.136 -1.392 1.00 0.93 N ATOM 416 CA LEU A 25 10.877 2.809 -0.205 1.00 1.06 C ATOM 417 C LEU A 25 11.920 1.884 0.438 1.00 1.15 C ATOM 418 O LEU A 25 13.007 2.318 0.767 1.00 1.17 O ATOM 419 CB LEU A 25 9.734 3.102 0.781 1.00 1.32 C ATOM 420 CG LEU A 25 9.646 4.607 1.060 1.00 1.65 C ATOM 421 CD1 LEU A 25 8.644 5.250 0.098 1.00 1.61 C ATOM 422 CD2 LEU A 25 9.180 4.836 2.500 1.00 2.67 C ATOM 0 H LEU A 25 9.272 1.898 -1.275 1.00 0.93 H new ATOM 0 HA LEU A 25 11.387 3.729 -0.491 1.00 1.06 H new ATOM 0 HB2 LEU A 25 8.790 2.745 0.370 1.00 1.32 H new ATOM 0 HB3 LEU A 25 9.901 2.561 1.713 1.00 1.32 H new ATOM 0 HG LEU A 25 10.629 5.056 0.918 1.00 1.65 H new ATOM 0 HD11 LEU A 25 8.583 6.320 0.298 1.00 1.61 H new ATOM 0 HD12 LEU A 25 8.972 5.091 -0.929 1.00 1.61 H new ATOM 0 HD13 LEU A 25 7.662 4.798 0.239 1.00 1.61 H new ATOM 0 HD21 LEU A 25 9.118 5.906 2.697 1.00 2.67 H new ATOM 0 HD22 LEU A 25 8.198 4.384 2.641 1.00 2.67 H new ATOM 0 HD23 LEU A 25 9.891 4.381 3.189 1.00 2.67 H new ATOM 434 N GLU A 26 11.593 0.624 0.609 1.00 1.31 N ATOM 435 CA GLU A 26 12.543 -0.359 1.226 1.00 1.57 C ATOM 436 C GLU A 26 13.763 -0.555 0.314 1.00 1.48 C ATOM 437 O GLU A 26 14.887 -0.592 0.785 1.00 1.58 O ATOM 438 CB GLU A 26 11.750 -1.661 1.394 1.00 1.84 C ATOM 439 CG GLU A 26 10.572 -1.443 2.355 1.00 2.19 C ATOM 440 CD GLU A 26 9.532 -2.553 2.179 1.00 2.82 C ATOM 441 OE1 GLU A 26 8.932 -2.640 1.119 1.00 3.58 O ATOM 442 OE2 GLU A 26 9.350 -3.305 3.120 1.00 3.05 O ATOM 0 H GLU A 26 10.692 0.228 0.342 1.00 1.31 H new ATOM 0 HA GLU A 26 12.925 -0.014 2.187 1.00 1.57 H new ATOM 0 HB2 GLU A 26 11.381 -1.999 0.425 1.00 1.84 H new ATOM 0 HB3 GLU A 26 12.402 -2.446 1.778 1.00 1.84 H new ATOM 0 HG2 GLU A 26 10.931 -1.431 3.384 1.00 2.19 H new ATOM 0 HG3 GLU A 26 10.114 -0.472 2.166 1.00 2.19 H new ATOM 449 N HIS A 27 13.544 -0.667 -0.978 1.00 1.40 N ATOM 450 CA HIS A 27 14.670 -0.852 -1.949 1.00 1.54 C ATOM 451 C HIS A 27 15.653 0.334 -1.903 1.00 1.37 C ATOM 452 O HIS A 27 16.791 0.187 -2.302 1.00 1.73 O ATOM 453 CB HIS A 27 14.015 -0.987 -3.329 1.00 1.69 C ATOM 454 CG HIS A 27 14.920 -1.719 -4.287 1.00 2.72 C ATOM 455 ND1 HIS A 27 14.745 -1.636 -5.658 1.00 3.46 N ATOM 456 CD2 HIS A 27 16.004 -2.547 -4.102 1.00 3.53 C ATOM 457 CE1 HIS A 27 15.694 -2.389 -6.239 1.00 4.34 C ATOM 458 NE2 HIS A 27 16.490 -2.968 -5.337 1.00 4.41 N ATOM 0 H HIS A 27 12.618 -0.637 -1.405 1.00 1.40 H new ATOM 0 HA HIS A 27 15.262 -1.734 -1.706 1.00 1.54 H new ATOM 0 HB2 HIS A 27 13.069 -1.521 -3.236 1.00 1.69 H new ATOM 0 HB3 HIS A 27 13.785 0.002 -3.725 1.00 1.69 H new ATOM 0 HD2 HIS A 27 16.415 -2.828 -3.144 1.00 3.53 H new ATOM 0 HE1 HIS A 27 15.800 -2.511 -7.307 1.00 4.34 H new ATOM 0 HE2 HIS A 27 17.283 -3.585 -5.514 1.00 4.41 H new ATOM 466 N LYS A 28 15.238 1.489 -1.426 1.00 1.20 N ATOM 467 CA LYS A 28 16.153 2.670 -1.350 1.00 1.30 C ATOM 468 C LYS A 28 16.687 2.845 0.086 1.00 1.08 C ATOM 469 O LYS A 28 17.760 3.389 0.264 1.00 1.04 O ATOM 470 CB LYS A 28 15.341 3.867 -1.889 1.00 1.80 C ATOM 471 CG LYS A 28 14.857 4.838 -0.798 1.00 1.41 C ATOM 472 CD LYS A 28 14.836 6.270 -1.347 1.00 1.34 C ATOM 473 CE LYS A 28 13.506 6.553 -2.057 1.00 2.00 C ATOM 474 NZ LYS A 28 13.846 6.921 -3.464 1.00 2.36 N ATOM 0 H LYS A 28 14.293 1.661 -1.083 1.00 1.20 H new ATOM 0 HA LYS A 28 17.053 2.557 -1.954 1.00 1.30 H new ATOM 0 HB2 LYS A 28 15.954 4.416 -2.604 1.00 1.80 H new ATOM 0 HB3 LYS A 28 14.476 3.490 -2.435 1.00 1.80 H new ATOM 0 HG2 LYS A 28 13.860 4.553 -0.462 1.00 1.41 H new ATOM 0 HG3 LYS A 28 15.514 4.781 0.070 1.00 1.41 H new ATOM 0 HD2 LYS A 28 14.979 6.980 -0.533 1.00 1.34 H new ATOM 0 HD3 LYS A 28 15.664 6.412 -2.042 1.00 1.34 H new ATOM 0 HE2 LYS A 28 12.858 5.677 -2.031 1.00 2.00 H new ATOM 0 HE3 LYS A 28 12.967 7.362 -1.564 1.00 2.00 H new ATOM 0 HZ1 LYS A 28 12.972 7.124 -3.991 1.00 2.36 H new ATOM 0 HZ2 LYS A 28 14.454 7.765 -3.465 1.00 2.36 H new ATOM 0 HZ3 LYS A 28 14.348 6.131 -3.918 1.00 2.36 H new ATOM 488 N ARG A 29 15.968 2.396 1.096 1.00 1.35 N ATOM 489 CA ARG A 29 16.436 2.536 2.514 1.00 1.57 C ATOM 490 C ARG A 29 17.377 1.382 2.898 1.00 1.39 C ATOM 491 O ARG A 29 18.525 1.616 3.222 1.00 1.35 O ATOM 492 CB ARG A 29 15.179 2.506 3.394 1.00 2.36 C ATOM 493 CG ARG A 29 14.483 3.871 3.407 1.00 2.25 C ATOM 494 CD ARG A 29 13.067 3.708 3.975 1.00 3.11 C ATOM 495 NE ARG A 29 12.897 4.787 4.995 1.00 2.86 N ATOM 496 CZ ARG A 29 12.851 4.500 6.274 1.00 3.01 C ATOM 497 NH1 ARG A 29 11.910 3.711 6.735 1.00 3.75 N ATOM 498 NH2 ARG A 29 13.746 5.003 7.087 1.00 2.91 N ATOM 0 H ARG A 29 15.065 1.933 0.993 1.00 1.35 H new ATOM 0 HA ARG A 29 16.994 3.463 2.645 1.00 1.57 H new ATOM 0 HB2 ARG A 29 14.490 1.746 3.024 1.00 2.36 H new ATOM 0 HB3 ARG A 29 15.450 2.223 4.411 1.00 2.36 H new ATOM 0 HG2 ARG A 29 15.052 4.577 4.012 1.00 2.25 H new ATOM 0 HG3 ARG A 29 14.438 4.280 2.398 1.00 2.25 H new ATOM 0 HD2 ARG A 29 12.319 3.797 3.187 1.00 3.11 H new ATOM 0 HD3 ARG A 29 12.940 2.724 4.425 1.00 3.11 H new ATOM 0 HE ARG A 29 12.816 5.758 4.693 1.00 2.86 H new ATOM 0 HH11 ARG A 29 11.215 3.321 6.099 1.00 3.75 H new ATOM 0 HH12 ARG A 29 11.874 3.487 7.730 1.00 3.75 H new ATOM 0 HH21 ARG A 29 14.476 5.616 6.725 1.00 2.91 H new ATOM 0 HH22 ARG A 29 13.713 4.782 8.082 1.00 2.91 H new ATOM 512 N GLU A 30 16.902 0.154 2.865 1.00 1.60 N ATOM 513 CA GLU A 30 17.756 -1.029 3.228 1.00 2.01 C ATOM 514 C GLU A 30 18.963 -1.157 2.291 1.00 1.97 C ATOM 515 O GLU A 30 20.066 -1.410 2.742 1.00 2.34 O ATOM 516 CB GLU A 30 16.863 -2.272 3.111 1.00 2.64 C ATOM 517 CG GLU A 30 16.398 -2.720 4.502 1.00 3.20 C ATOM 518 CD GLU A 30 17.089 -4.030 4.892 1.00 3.78 C ATOM 519 OE1 GLU A 30 18.210 -3.965 5.369 1.00 4.04 O ATOM 520 OE2 GLU A 30 16.488 -5.077 4.708 1.00 4.40 O ATOM 0 H GLU A 30 15.946 -0.081 2.598 1.00 1.60 H new ATOM 0 HA GLU A 30 18.150 -0.913 4.238 1.00 2.01 H new ATOM 0 HB2 GLU A 30 15.999 -2.051 2.484 1.00 2.64 H new ATOM 0 HB3 GLU A 30 17.411 -3.079 2.625 1.00 2.64 H new ATOM 0 HG2 GLU A 30 16.626 -1.947 5.236 1.00 3.20 H new ATOM 0 HG3 GLU A 30 15.316 -2.855 4.506 1.00 3.20 H new ATOM 527 N ASN A 31 18.754 -0.983 1.006 1.00 1.88 N ATOM 528 CA ASN A 31 19.874 -1.088 0.015 1.00 2.40 C ATOM 529 C ASN A 31 20.905 0.047 0.161 1.00 2.09 C ATOM 530 O ASN A 31 21.989 -0.065 -0.379 1.00 2.77 O ATOM 531 CB ASN A 31 19.215 -1.044 -1.367 1.00 2.99 C ATOM 532 CG ASN A 31 20.034 -1.855 -2.374 1.00 3.73 C ATOM 533 OD1 ASN A 31 19.701 -2.981 -2.681 1.00 3.98 O ATOM 534 ND2 ASN A 31 21.104 -1.333 -2.909 1.00 4.40 N ATOM 0 H ASN A 31 17.844 -0.770 0.597 1.00 1.88 H new ATOM 0 HA ASN A 31 20.434 -2.009 0.176 1.00 2.40 H new ATOM 0 HB2 ASN A 31 18.202 -1.443 -1.307 1.00 2.99 H new ATOM 0 HB3 ASN A 31 19.131 -0.011 -1.704 1.00 2.99 H new ATOM 0 HD21 ASN A 31 21.653 -1.871 -3.580 1.00 4.40 H new ATOM 0 HD22 ASN A 31 21.391 -0.387 -2.657 1.00 4.40 H new ATOM 541 N ALA A 32 20.606 1.118 0.867 1.00 1.49 N ATOM 542 CA ALA A 32 21.591 2.237 1.031 1.00 1.73 C ATOM 543 C ALA A 32 22.637 1.893 2.105 1.00 1.55 C ATOM 544 O ALA A 32 22.429 1.009 2.918 1.00 1.26 O ATOM 545 CB ALA A 32 20.784 3.467 1.462 1.00 1.89 C ATOM 0 H ALA A 32 19.714 1.263 1.339 1.00 1.49 H new ATOM 0 HA ALA A 32 22.129 2.416 0.100 1.00 1.73 H new ATOM 0 HB1 ALA A 32 21.456 4.315 1.596 1.00 1.89 H new ATOM 0 HB2 ALA A 32 20.047 3.706 0.695 1.00 1.89 H new ATOM 0 HB3 ALA A 32 20.274 3.256 2.402 1.00 1.89 H new ATOM 551 N LYS A 33 23.749 2.590 2.105 1.00 2.19 N ATOM 552 CA LYS A 33 24.830 2.332 3.113 1.00 2.24 C ATOM 553 C LYS A 33 24.322 2.617 4.536 1.00 3.07 C ATOM 554 O LYS A 33 24.481 1.794 5.420 1.00 3.54 O ATOM 555 CB LYS A 33 25.987 3.280 2.763 1.00 1.77 C ATOM 556 CG LYS A 33 27.154 2.509 2.139 1.00 2.03 C ATOM 557 CD LYS A 33 28.364 3.441 2.007 1.00 2.61 C ATOM 558 CE LYS A 33 29.329 3.233 3.184 1.00 3.75 C ATOM 559 NZ LYS A 33 29.686 4.592 3.692 1.00 4.15 N ATOM 0 H LYS A 33 23.957 3.336 1.441 1.00 2.19 H new ATOM 0 HA LYS A 33 25.148 1.290 3.085 1.00 2.24 H new ATOM 0 HB2 LYS A 33 25.639 4.045 2.069 1.00 1.77 H new ATOM 0 HB3 LYS A 33 26.325 3.795 3.662 1.00 1.77 H new ATOM 0 HG2 LYS A 33 27.409 1.649 2.758 1.00 2.03 H new ATOM 0 HG3 LYS A 33 26.868 2.124 1.160 1.00 2.03 H new ATOM 0 HD2 LYS A 33 28.880 3.247 1.067 1.00 2.61 H new ATOM 0 HD3 LYS A 33 28.031 4.479 1.980 1.00 2.61 H new ATOM 0 HE2 LYS A 33 28.861 2.638 3.968 1.00 3.75 H new ATOM 0 HE3 LYS A 33 30.220 2.693 2.863 1.00 3.75 H new ATOM 0 HZ1 LYS A 33 30.342 4.502 4.494 1.00 4.15 H new ATOM 0 HZ2 LYS A 33 30.141 5.138 2.933 1.00 4.15 H new ATOM 0 HZ3 LYS A 33 28.824 5.084 4.003 1.00 4.15 H new ATOM 573 N GLU A 34 23.727 3.767 4.747 1.00 3.65 N ATOM 574 CA GLU A 34 23.201 4.141 6.094 1.00 4.88 C ATOM 575 C GLU A 34 21.696 4.438 6.000 1.00 5.18 C ATOM 576 O GLU A 34 21.315 5.350 5.280 1.00 5.69 O ATOM 577 CB GLU A 34 24.017 5.378 6.499 1.00 5.53 C ATOM 578 CG GLU A 34 25.430 4.976 6.960 1.00 6.38 C ATOM 579 CD GLU A 34 26.449 4.939 5.807 1.00 6.24 C ATOM 580 OE1 GLU A 34 26.406 5.793 4.934 1.00 5.93 O ATOM 581 OE2 GLU A 34 27.282 4.044 5.813 1.00 6.66 O ATOM 582 OXT GLU A 34 20.934 3.739 6.650 1.00 5.22 O ATOM 0 H GLU A 34 23.582 4.474 4.026 1.00 3.65 H new ATOM 0 HA GLU A 34 23.303 3.348 6.835 1.00 4.88 H new ATOM 0 HB2 GLU A 34 24.087 6.065 5.656 1.00 5.53 H new ATOM 0 HB3 GLU A 34 23.506 5.909 7.302 1.00 5.53 H new ATOM 0 HG2 GLU A 34 25.773 5.680 7.719 1.00 6.38 H new ATOM 0 HG3 GLU A 34 25.387 3.994 7.432 1.00 6.38 H new TER 589 GLU A 34 END