USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 282 hydrogens (0 hets) HEADER TOXIN 25-OCT-99 1C56 TITLE NMR SOLUTION STRUCTURE OF BUTANTOXIN COMPND MOL_ID: 1; COMPND 2 MOLECULE: BUTANTOXIN; COMPND 3 CHAIN: A SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: TITYUS SERRULATUS; SOURCE 3 ORGANISM_COMMON: BRAZILIAN SCORPION; SOURCE 4 ORGANISM_TAXID: 6887; SOURCE 5 TISSUE: VENOM KEYWDS BUTANTOXIN, TOXIN, NMR STRUCTURE EXPDTA SOLUTION NMR AUTHOR S.K.HOLADAY JR.,B.M.MARTIN,P.L.FLETCHER JR.,N.R.KRISHNA REVDAT 2 24-FEB-09 1C56 1 VERSN REVDAT 1 19-JUL-00 1C56 0 JRNL AUTH S.K.HOLADAY JR.,B.M.MARTIN,P.L.FLETCHER JR., JRNL AUTH 2 N.R.KRISHNA JRNL TITL NMR SOLUTION STRUCTURE OF BUTANTOXIN. JRNL REF ARCH.BIOCHEM.BIOPHYS. V. 379 18 2000 JRNL REFN ISSN 0003-9861 JRNL PMID 10864437 JRNL DOI 10.1006/ABBI.2000.1858 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.8 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1C56 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-OCT-99. REMARK 100 THE RCSB ID CODE IS RCSB001321. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 293 REMARK 210 PH : 5.0 REMARK 210 IONIC STRENGTH : 50 REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : 90% WATER/10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : COSY, DQF-COSY, NOESY, TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : AM-600 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : FELIX 97.2 REMARK 210 METHOD USED : DISTANCE GEOMETRY REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : LEAST RESTRAINT VIOLATION REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: AVERAGE 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 CYS A 10 -164.01 -77.35 REMARK 500 ASN A 34 16.13 58.88 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1C55 RELATED DB: PDB REMARK 900 NMR STRUCTURE OF BUTANTOXIN (35 STRUCTURES) DBREF 1C56 A 1 40 UNP P59936 SCK4_TITSE 1 40 SEQRES 1 A 40 TRP CYS SER THR CYS LEU ASP LEU ALA CYS GLY ALA SER SEQRES 2 A 40 ARG GLU CYS TYR ASP PRO CYS PHE LYS ALA PHE GLY ARG SEQRES 3 A 40 ALA HIS GLY LYS CYS MET ASN ASN LYS CYS ARG CYS TYR SEQRES 4 A 40 THR HELIX 1 1 SER A 13 ALA A 23 1 11 SHEET 1 A 2 GLY A 29 MET A 32 0 SHEET 2 A 2 LYS A 35 CYS A 38 -1 N ARG A 37 O LYS A 30 SSBOND *** CYS A 2 CYS A 5 1555 1555 2.02 SSBOND *** CYS A 10 CYS A 31 1555 1555 2.02 SSBOND *** CYS A 16 CYS A 36 1555 1555 2.02 SSBOND *** CYS A 20 CYS A 38 1555 1555 2.02 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 HIS : no HD1:sc= -5.18! C(o=-8.8!,f=-11!) USER MOD Set 1.2: A 39 TYR OH : rot 153:sc= -3.58! USER MOD Set 2.1: A 3 SER OG : rot 180:sc= 0.198 USER MOD Set 2.2: A 4 THR OG1 : rot 105:sc= 1.04 USER MOD Single : A 1 TRP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.284 K(o=-0.28,f=-3.4!) USER MOD Single : A 34 ASN : amide:sc= -1.18 K(o=-1.2,f=-0.21) USER MOD Single : A 35 LYS NZ :NH3+ -153:sc= 0.00505 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 -9.236 12.232 -2.568 1.00 3.38 N ATOM 2 CA TRP A 1 -9.676 10.807 -2.556 1.00 2.89 C ATOM 3 C TRP A 1 -8.815 9.996 -1.584 1.00 2.26 C ATOM 4 O TRP A 1 -9.188 9.770 -0.450 1.00 2.57 O ATOM 5 CB TRP A 1 -9.472 10.318 -3.990 1.00 3.01 C ATOM 6 CG TRP A 1 -9.766 8.854 -4.063 1.00 2.85 C ATOM 7 CD1 TRP A 1 -10.566 8.178 -3.206 1.00 3.00 C ATOM 8 CD2 TRP A 1 -9.280 7.876 -5.028 1.00 3.22 C ATOM 9 NE1 TRP A 1 -10.602 6.848 -3.584 1.00 3.33 N ATOM 10 CE2 TRP A 1 -9.825 6.612 -4.701 1.00 3.46 C ATOM 11 CE3 TRP A 1 -8.428 7.962 -6.144 1.00 3.83 C ATOM 12 CZ2 TRP A 1 -9.535 5.473 -5.454 1.00 4.16 C ATOM 13 CZ3 TRP A 1 -8.134 6.818 -6.904 1.00 4.54 C ATOM 14 CH2 TRP A 1 -8.687 5.576 -6.559 1.00 4.65 C ATOM 0 H1 TRP A 1 -9.827 12.772 -3.231 1.00 3.38 H new ATOM 0 H2 TRP A 1 -9.331 12.633 -1.613 1.00 3.38 H new ATOM 0 H3 TRP A 1 -8.242 12.286 -2.868 1.00 3.38 H new ATOM 0 HA TRP A 1 -10.711 10.696 -2.231 1.00 2.89 H new ATOM 0 HB2 TRP A 1 -10.126 10.866 -4.669 1.00 3.01 H new ATOM 0 HB3 TRP A 1 -8.448 10.511 -4.309 1.00 3.01 H new ATOM 0 HD1 TRP A 1 -11.090 8.607 -2.365 1.00 3.00 H new ATOM 0 HE1 TRP A 1 -11.137 6.129 -3.097 1.00 3.33 H new ATOM 0 HE3 TRP A 1 -7.997 8.914 -6.418 1.00 3.83 H new ATOM 0 HZ2 TRP A 1 -9.963 4.519 -5.184 1.00 4.16 H new ATOM 0 HZ3 TRP A 1 -7.478 6.895 -7.759 1.00 4.54 H new ATOM 0 HH2 TRP A 1 -8.457 4.700 -7.147 1.00 4.65 H new ATOM 27 N CYS A 2 -7.666 9.557 -2.019 1.00 1.77 N ATOM 28 CA CYS A 2 -6.783 8.761 -1.119 1.00 1.39 C ATOM 29 C CYS A 2 -5.436 9.467 -0.940 1.00 1.09 C ATOM 30 O CYS A 2 -4.771 9.809 -1.898 1.00 1.34 O ATOM 31 CB CYS A 2 -6.595 7.422 -1.831 1.00 1.54 C ATOM 32 SG CYS A 2 -5.682 7.680 -3.372 1.00 1.47 S ATOM 0 H CYS A 2 -7.300 9.715 -2.958 1.00 1.77 H new ATOM 0 HA CYS A 2 -7.212 8.637 -0.124 1.00 1.39 H new ATOM 0 HB2 CYS A 2 -6.054 6.729 -1.187 1.00 1.54 H new ATOM 0 HB3 CYS A 2 -7.565 6.971 -2.042 1.00 1.54 H new ATOM 37 N SER A 3 -5.029 9.689 0.280 1.00 1.00 N ATOM 38 CA SER A 3 -3.725 10.372 0.519 1.00 1.14 C ATOM 39 C SER A 3 -2.575 9.366 0.427 1.00 0.88 C ATOM 40 O SER A 3 -1.759 9.422 -0.470 1.00 0.90 O ATOM 41 CB SER A 3 -3.830 10.940 1.934 1.00 1.65 C ATOM 42 OG SER A 3 -4.043 9.876 2.852 1.00 1.84 O ATOM 0 H SER A 3 -5.543 9.427 1.122 1.00 1.00 H new ATOM 0 HA SER A 3 -3.525 11.149 -0.218 1.00 1.14 H new ATOM 0 HB2 SER A 3 -2.918 11.480 2.190 1.00 1.65 H new ATOM 0 HB3 SER A 3 -4.651 11.655 1.991 1.00 1.65 H new ATOM 0 HG SER A 3 -4.109 10.236 3.761 1.00 1.84 H new ATOM 48 N THR A 4 -2.505 8.445 1.349 1.00 0.79 N ATOM 49 CA THR A 4 -1.408 7.436 1.314 1.00 0.68 C ATOM 50 C THR A 4 -1.841 6.211 0.504 1.00 0.62 C ATOM 51 O THR A 4 -1.990 5.127 1.031 1.00 0.80 O ATOM 52 CB THR A 4 -1.172 7.056 2.777 1.00 0.82 C ATOM 53 OG1 THR A 4 -2.419 6.998 3.456 1.00 0.96 O ATOM 54 CG2 THR A 4 -0.275 8.103 3.440 1.00 1.08 C ATOM 0 H THR A 4 -3.160 8.347 2.125 1.00 0.79 H new ATOM 0 HA THR A 4 -0.505 7.824 0.843 1.00 0.68 H new ATOM 0 HB THR A 4 -0.686 6.082 2.826 1.00 0.82 H new ATOM 0 HG1 THR A 4 -2.666 6.062 3.606 1.00 0.96 H new ATOM 0 HG21 THR A 4 -0.108 7.831 4.482 1.00 1.08 H new ATOM 0 HG22 THR A 4 0.681 8.146 2.918 1.00 1.08 H new ATOM 0 HG23 THR A 4 -0.758 9.079 3.393 1.00 1.08 H new ATOM 62 N CYS A 5 -2.045 6.376 -0.775 1.00 0.63 N ATOM 63 CA CYS A 5 -2.468 5.221 -1.617 1.00 0.62 C ATOM 64 C CYS A 5 -1.480 5.015 -2.769 1.00 0.55 C ATOM 65 O CYS A 5 -1.207 5.919 -3.533 1.00 0.73 O ATOM 66 CB CYS A 5 -3.846 5.607 -2.155 1.00 0.79 C ATOM 67 SG CYS A 5 -3.766 7.259 -2.889 1.00 1.29 S ATOM 0 H CYS A 5 -1.937 7.260 -1.273 1.00 0.63 H new ATOM 0 HA CYS A 5 -2.497 4.288 -1.054 1.00 0.62 H new ATOM 0 HB2 CYS A 5 -4.173 4.882 -2.900 1.00 0.79 H new ATOM 0 HB3 CYS A 5 -4.580 5.590 -1.350 1.00 0.79 H new ATOM 72 N LEU A 6 -0.944 3.833 -2.899 1.00 0.44 N ATOM 73 CA LEU A 6 0.026 3.571 -4.001 1.00 0.50 C ATOM 74 C LEU A 6 -0.718 3.153 -5.272 1.00 0.56 C ATOM 75 O LEU A 6 -1.915 2.942 -5.261 1.00 0.63 O ATOM 76 CB LEU A 6 0.905 2.428 -3.493 1.00 0.53 C ATOM 77 CG LEU A 6 1.347 2.723 -2.059 1.00 0.56 C ATOM 78 CD1 LEU A 6 2.439 1.734 -1.648 1.00 0.70 C ATOM 79 CD2 LEU A 6 1.897 4.149 -1.979 1.00 0.76 C ATOM 0 H LEU A 6 -1.135 3.037 -2.290 1.00 0.44 H new ATOM 0 HA LEU A 6 0.613 4.454 -4.253 1.00 0.50 H new ATOM 0 HB2 LEU A 6 0.354 1.488 -3.529 1.00 0.53 H new ATOM 0 HB3 LEU A 6 1.777 2.312 -4.137 1.00 0.53 H new ATOM 0 HG LEU A 6 0.494 2.623 -1.388 1.00 0.56 H new ATOM 0 HD11 LEU A 6 2.754 1.944 -0.626 1.00 0.70 H new ATOM 0 HD12 LEU A 6 2.050 0.717 -1.706 1.00 0.70 H new ATOM 0 HD13 LEU A 6 3.292 1.835 -2.319 1.00 0.70 H new ATOM 0 HD21 LEU A 6 2.212 4.361 -0.957 1.00 0.76 H new ATOM 0 HD22 LEU A 6 2.750 4.248 -2.650 1.00 0.76 H new ATOM 0 HD23 LEU A 6 1.121 4.855 -2.273 1.00 0.76 H new ATOM 91 N ASP A 7 -0.020 3.030 -6.367 1.00 0.67 N ATOM 92 CA ASP A 7 -0.688 2.625 -7.637 1.00 0.77 C ATOM 93 C ASP A 7 -0.503 1.125 -7.877 1.00 0.74 C ATOM 94 O ASP A 7 -0.833 0.608 -8.926 1.00 0.88 O ATOM 95 CB ASP A 7 0.013 3.434 -8.729 1.00 0.96 C ATOM 96 CG ASP A 7 -0.798 3.354 -10.024 1.00 1.16 C ATOM 97 OD1 ASP A 7 -2.014 3.327 -9.937 1.00 1.56 O ATOM 98 OD2 ASP A 7 -0.188 3.321 -11.080 1.00 1.72 O ATOM 0 H ASP A 7 0.984 3.192 -6.438 1.00 0.67 H new ATOM 0 HA ASP A 7 -1.762 2.813 -7.617 1.00 0.77 H new ATOM 0 HB2 ASP A 7 0.117 4.473 -8.416 1.00 0.96 H new ATOM 0 HB3 ASP A 7 1.019 3.048 -8.893 1.00 0.96 H new ATOM 103 N LEU A 8 0.024 0.421 -6.913 1.00 0.62 N ATOM 104 CA LEU A 8 0.230 -1.046 -7.087 1.00 0.63 C ATOM 105 C LEU A 8 -0.935 -1.821 -6.466 1.00 0.58 C ATOM 106 O LEU A 8 -1.450 -1.459 -5.427 1.00 0.59 O ATOM 107 CB LEU A 8 1.533 -1.353 -6.348 1.00 0.66 C ATOM 108 CG LEU A 8 2.678 -0.559 -6.980 1.00 0.79 C ATOM 109 CD1 LEU A 8 3.856 -0.499 -6.007 1.00 0.87 C ATOM 110 CD2 LEU A 8 3.121 -1.247 -8.273 1.00 1.02 C ATOM 0 H LEU A 8 0.321 0.797 -6.013 1.00 0.62 H new ATOM 0 HA LEU A 8 0.279 -1.335 -8.137 1.00 0.63 H new ATOM 0 HB2 LEU A 8 1.435 -1.094 -5.294 1.00 0.66 H new ATOM 0 HB3 LEU A 8 1.747 -2.421 -6.395 1.00 0.66 H new ATOM 0 HG LEU A 8 2.339 0.453 -7.203 1.00 0.79 H new ATOM 0 HD11 LEU A 8 4.672 0.067 -6.458 1.00 0.87 H new ATOM 0 HD12 LEU A 8 3.542 -0.010 -5.085 1.00 0.87 H new ATOM 0 HD13 LEU A 8 4.196 -1.510 -5.784 1.00 0.87 H new ATOM 0 HD21 LEU A 8 3.937 -0.682 -8.725 1.00 1.02 H new ATOM 0 HD22 LEU A 8 3.460 -2.258 -8.049 1.00 1.02 H new ATOM 0 HD23 LEU A 8 2.282 -1.291 -8.968 1.00 1.02 H new ATOM 122 N ALA A 9 -1.354 -2.885 -7.094 1.00 0.62 N ATOM 123 CA ALA A 9 -2.485 -3.682 -6.539 1.00 0.63 C ATOM 124 C ALA A 9 -2.008 -4.522 -5.351 1.00 0.60 C ATOM 125 O ALA A 9 -0.865 -4.928 -5.285 1.00 0.75 O ATOM 126 CB ALA A 9 -2.935 -4.585 -7.688 1.00 0.74 C ATOM 0 H ALA A 9 -0.962 -3.237 -7.967 1.00 0.62 H new ATOM 0 HA ALA A 9 -3.296 -3.050 -6.176 1.00 0.63 H new ATOM 0 HB1 ALA A 9 -3.768 -5.206 -7.358 1.00 0.74 H new ATOM 0 HB2 ALA A 9 -3.252 -3.971 -8.531 1.00 0.74 H new ATOM 0 HB3 ALA A 9 -2.106 -5.223 -7.995 1.00 0.74 H new ATOM 132 N CYS A 10 -2.875 -4.785 -4.412 1.00 0.57 N ATOM 133 CA CYS A 10 -2.470 -5.598 -3.229 1.00 0.55 C ATOM 134 C CYS A 10 -2.412 -7.082 -3.603 1.00 0.52 C ATOM 135 O CYS A 10 -2.389 -7.440 -4.764 1.00 0.71 O ATOM 136 CB CYS A 10 -3.559 -5.350 -2.186 1.00 0.69 C ATOM 137 SG CYS A 10 -5.100 -6.132 -2.724 1.00 0.84 S ATOM 0 H CYS A 10 -3.846 -4.473 -4.412 1.00 0.57 H new ATOM 0 HA CYS A 10 -1.482 -5.325 -2.858 1.00 0.55 H new ATOM 0 HB2 CYS A 10 -3.252 -5.753 -1.221 1.00 0.69 H new ATOM 0 HB3 CYS A 10 -3.710 -4.279 -2.050 1.00 0.69 H new ATOM 142 N GLY A 11 -2.389 -7.948 -2.627 1.00 0.54 N ATOM 143 CA GLY A 11 -2.333 -9.407 -2.927 1.00 0.63 C ATOM 144 C GLY A 11 -1.247 -10.064 -2.072 1.00 0.65 C ATOM 145 O GLY A 11 -1.257 -11.258 -1.848 1.00 0.88 O ATOM 0 H GLY A 11 -2.407 -7.709 -1.636 1.00 0.54 H new ATOM 0 HA2 GLY A 11 -3.299 -9.868 -2.723 1.00 0.63 H new ATOM 0 HA3 GLY A 11 -2.122 -9.563 -3.985 1.00 0.63 H new ATOM 149 N ALA A 12 -0.310 -9.293 -1.592 1.00 0.67 N ATOM 150 CA ALA A 12 0.776 -9.875 -0.752 1.00 0.93 C ATOM 151 C ALA A 12 1.391 -8.793 0.141 1.00 0.86 C ATOM 152 O ALA A 12 2.044 -7.883 -0.330 1.00 0.79 O ATOM 153 CB ALA A 12 1.810 -10.399 -1.748 1.00 1.16 C ATOM 0 H ALA A 12 -0.249 -8.286 -1.745 1.00 0.67 H new ATOM 0 HA ALA A 12 0.411 -10.662 -0.092 1.00 0.93 H new ATOM 0 HB1 ALA A 12 2.644 -10.844 -1.206 1.00 1.16 H new ATOM 0 HB2 ALA A 12 1.350 -11.152 -2.388 1.00 1.16 H new ATOM 0 HB3 ALA A 12 2.174 -9.575 -2.361 1.00 1.16 H new ATOM 159 N SER A 13 1.187 -8.886 1.426 1.00 0.96 N ATOM 160 CA SER A 13 1.761 -7.863 2.348 1.00 0.93 C ATOM 161 C SER A 13 3.210 -7.557 1.962 1.00 0.86 C ATOM 162 O SER A 13 3.672 -6.439 2.082 1.00 0.82 O ATOM 163 CB SER A 13 1.698 -8.500 3.735 1.00 1.10 C ATOM 164 OG SER A 13 2.162 -7.566 4.701 1.00 1.66 O ATOM 0 H SER A 13 0.648 -9.625 1.878 1.00 0.96 H new ATOM 0 HA SER A 13 1.217 -6.919 2.308 1.00 0.93 H new ATOM 0 HB2 SER A 13 0.676 -8.800 3.964 1.00 1.10 H new ATOM 0 HB3 SER A 13 2.309 -9.402 3.762 1.00 1.10 H new ATOM 0 HG SER A 13 2.122 -7.970 5.593 1.00 1.66 H new ATOM 170 N ARG A 14 3.931 -8.541 1.499 1.00 0.91 N ATOM 171 CA ARG A 14 5.350 -8.305 1.106 1.00 0.90 C ATOM 172 C ARG A 14 5.413 -7.438 -0.154 1.00 0.80 C ATOM 173 O ARG A 14 6.178 -6.497 -0.234 1.00 0.80 O ATOM 174 CB ARG A 14 5.921 -9.697 0.829 1.00 1.05 C ATOM 175 CG ARG A 14 7.444 -9.661 0.966 1.00 1.76 C ATOM 176 CD ARG A 14 8.053 -10.851 0.220 1.00 2.23 C ATOM 177 NE ARG A 14 7.849 -12.016 1.125 1.00 2.83 N ATOM 178 CZ ARG A 14 8.610 -12.174 2.175 1.00 3.50 C ATOM 179 NH1 ARG A 14 9.555 -11.311 2.438 1.00 3.76 N ATOM 180 NH2 ARG A 14 8.426 -13.197 2.964 1.00 4.36 N ATOM 0 H ARG A 14 3.600 -9.498 1.376 1.00 0.91 H new ATOM 0 HA ARG A 14 5.911 -7.781 1.880 1.00 0.90 H new ATOM 0 HB2 ARG A 14 5.500 -10.420 1.527 1.00 1.05 H new ATOM 0 HB3 ARG A 14 5.643 -10.023 -0.173 1.00 1.05 H new ATOM 0 HG2 ARG A 14 7.834 -8.727 0.562 1.00 1.76 H new ATOM 0 HG3 ARG A 14 7.726 -9.695 2.018 1.00 1.76 H new ATOM 0 HD2 ARG A 14 7.563 -11.007 -0.741 1.00 2.23 H new ATOM 0 HD3 ARG A 14 9.112 -10.690 0.016 1.00 2.23 H new ATOM 0 HE ARG A 14 7.113 -12.693 0.924 1.00 2.83 H new ATOM 0 HH11 ARG A 14 9.700 -10.511 1.823 1.00 3.76 H new ATOM 0 HH12 ARG A 14 10.147 -11.438 3.259 1.00 3.76 H new ATOM 0 HH21 ARG A 14 7.689 -13.872 2.760 1.00 4.36 H new ATOM 0 HH22 ARG A 14 9.019 -13.322 3.784 1.00 4.36 H new ATOM 194 N GLU A 15 4.615 -7.748 -1.139 1.00 0.79 N ATOM 195 CA GLU A 15 4.630 -6.941 -2.393 1.00 0.76 C ATOM 196 C GLU A 15 4.416 -5.459 -2.071 1.00 0.63 C ATOM 197 O GLU A 15 5.096 -4.597 -2.590 1.00 0.64 O ATOM 198 CB GLU A 15 3.468 -7.482 -3.226 1.00 0.83 C ATOM 199 CG GLU A 15 3.536 -6.897 -4.638 1.00 0.97 C ATOM 200 CD GLU A 15 2.608 -7.686 -5.563 1.00 1.42 C ATOM 201 OE1 GLU A 15 1.606 -8.186 -5.079 1.00 2.16 O ATOM 202 OE2 GLU A 15 2.914 -7.776 -6.741 1.00 1.98 O ATOM 0 H GLU A 15 3.954 -8.524 -1.130 1.00 0.79 H new ATOM 0 HA GLU A 15 5.580 -7.017 -2.922 1.00 0.76 H new ATOM 0 HB2 GLU A 15 3.513 -8.570 -3.269 1.00 0.83 H new ATOM 0 HB3 GLU A 15 2.519 -7.221 -2.758 1.00 0.83 H new ATOM 0 HG2 GLU A 15 3.244 -5.847 -4.622 1.00 0.97 H new ATOM 0 HG3 GLU A 15 4.559 -6.938 -5.011 1.00 0.97 H new ATOM 209 N CYS A 16 3.475 -5.158 -1.218 1.00 0.57 N ATOM 210 CA CYS A 16 3.218 -3.732 -0.864 1.00 0.48 C ATOM 211 C CYS A 16 4.211 -3.266 0.204 1.00 0.39 C ATOM 212 O CYS A 16 4.445 -2.085 0.374 1.00 0.36 O ATOM 213 CB CYS A 16 1.791 -3.712 -0.315 1.00 0.57 C ATOM 214 SG CYS A 16 0.635 -4.189 -1.623 1.00 0.70 S ATOM 0 H CYS A 16 2.873 -5.837 -0.751 1.00 0.57 H new ATOM 0 HA CYS A 16 3.335 -3.066 -1.719 1.00 0.48 H new ATOM 0 HB2 CYS A 16 1.705 -4.397 0.529 1.00 0.57 H new ATOM 0 HB3 CYS A 16 1.547 -2.717 0.056 1.00 0.57 H new ATOM 219 N TYR A 17 4.797 -4.183 0.924 1.00 0.43 N ATOM 220 CA TYR A 17 5.774 -3.790 1.980 1.00 0.39 C ATOM 221 C TYR A 17 7.022 -3.173 1.342 1.00 0.37 C ATOM 222 O TYR A 17 7.676 -2.330 1.924 1.00 0.39 O ATOM 223 CB TYR A 17 6.127 -5.094 2.697 1.00 0.49 C ATOM 224 CG TYR A 17 7.217 -4.833 3.709 1.00 0.62 C ATOM 225 CD1 TYR A 17 8.522 -4.564 3.279 1.00 1.44 C ATOM 226 CD2 TYR A 17 6.922 -4.860 5.077 1.00 1.37 C ATOM 227 CE1 TYR A 17 9.532 -4.323 4.217 1.00 1.57 C ATOM 228 CE2 TYR A 17 7.933 -4.618 6.016 1.00 1.54 C ATOM 229 CZ TYR A 17 9.238 -4.349 5.586 1.00 1.12 C ATOM 230 OH TYR A 17 10.234 -4.111 6.510 1.00 1.41 O ATOM 0 H TYR A 17 4.642 -5.187 0.827 1.00 0.43 H new ATOM 0 HA TYR A 17 5.366 -3.046 2.664 1.00 0.39 H new ATOM 0 HB2 TYR A 17 5.245 -5.499 3.193 1.00 0.49 H new ATOM 0 HB3 TYR A 17 6.458 -5.841 1.975 1.00 0.49 H new ATOM 0 HD1 TYR A 17 8.749 -4.543 2.223 1.00 1.44 H new ATOM 0 HD2 TYR A 17 5.915 -5.067 5.409 1.00 1.37 H new ATOM 0 HE1 TYR A 17 10.539 -4.117 3.885 1.00 1.57 H new ATOM 0 HE2 TYR A 17 7.706 -4.639 7.072 1.00 1.54 H new ATOM 0 HH TYR A 17 9.861 -4.165 7.415 1.00 1.41 H new ATOM 240 N ASP A 18 7.358 -3.587 0.151 1.00 0.44 N ATOM 241 CA ASP A 18 8.563 -3.023 -0.522 1.00 0.51 C ATOM 242 C ASP A 18 8.348 -1.541 -0.839 1.00 0.47 C ATOM 243 O ASP A 18 9.109 -0.697 -0.410 1.00 0.49 O ATOM 244 CB ASP A 18 8.711 -3.832 -1.812 1.00 0.63 C ATOM 245 CG ASP A 18 10.032 -4.602 -1.784 1.00 1.08 C ATOM 246 OD1 ASP A 18 10.983 -4.087 -1.219 1.00 1.67 O ATOM 247 OD2 ASP A 18 10.070 -5.694 -2.327 1.00 1.77 O ATOM 0 H ASP A 18 6.851 -4.291 -0.385 1.00 0.44 H new ATOM 0 HA ASP A 18 9.453 -3.087 0.104 1.00 0.51 H new ATOM 0 HB2 ASP A 18 7.876 -4.525 -1.917 1.00 0.63 H new ATOM 0 HB3 ASP A 18 8.684 -3.167 -2.676 1.00 0.63 H new ATOM 252 N PRO A 19 7.309 -1.277 -1.584 1.00 0.44 N ATOM 253 CA PRO A 19 6.981 0.118 -1.968 1.00 0.45 C ATOM 254 C PRO A 19 6.420 0.885 -0.768 1.00 0.38 C ATOM 255 O PRO A 19 6.936 1.914 -0.380 1.00 0.42 O ATOM 256 CB PRO A 19 5.919 -0.051 -3.051 1.00 0.49 C ATOM 257 CG PRO A 19 5.297 -1.383 -2.781 1.00 0.45 C ATOM 258 CD PRO A 19 6.352 -2.243 -2.134 1.00 0.45 C ATOM 0 HA PRO A 19 7.847 0.684 -2.311 1.00 0.45 H new ATOM 0 HB2 PRO A 19 5.178 0.747 -3.005 1.00 0.49 H new ATOM 0 HB3 PRO A 19 6.362 -0.017 -4.046 1.00 0.49 H new ATOM 0 HG2 PRO A 19 4.431 -1.278 -2.127 1.00 0.45 H new ATOM 0 HG3 PRO A 19 4.944 -1.838 -3.707 1.00 0.45 H new ATOM 0 HD2 PRO A 19 5.929 -2.874 -1.353 1.00 0.45 H new ATOM 0 HD3 PRO A 19 6.826 -2.906 -2.858 1.00 0.45 H new ATOM 266 N CYS A 20 5.366 0.392 -0.177 1.00 0.33 N ATOM 267 CA CYS A 20 4.773 1.094 0.998 1.00 0.31 C ATOM 268 C CYS A 20 5.871 1.482 1.991 1.00 0.32 C ATOM 269 O CYS A 20 5.721 2.404 2.768 1.00 0.40 O ATOM 270 CB CYS A 20 3.817 0.079 1.624 1.00 0.32 C ATOM 271 SG CYS A 20 2.902 0.865 2.974 1.00 0.36 S ATOM 0 H CYS A 20 4.890 -0.466 -0.456 1.00 0.33 H new ATOM 0 HA CYS A 20 4.262 2.014 0.715 1.00 0.31 H new ATOM 0 HB2 CYS A 20 3.124 -0.296 0.871 1.00 0.32 H new ATOM 0 HB3 CYS A 20 4.375 -0.779 2.000 1.00 0.32 H new ATOM 276 N PHE A 21 6.974 0.786 1.973 1.00 0.32 N ATOM 277 CA PHE A 21 8.081 1.116 2.917 1.00 0.39 C ATOM 278 C PHE A 21 9.037 2.126 2.278 1.00 0.45 C ATOM 279 O PHE A 21 9.554 3.007 2.935 1.00 0.55 O ATOM 280 CB PHE A 21 8.794 -0.213 3.170 1.00 0.47 C ATOM 281 CG PHE A 21 10.083 0.042 3.915 1.00 0.63 C ATOM 282 CD1 PHE A 21 10.170 1.108 4.818 1.00 1.36 C ATOM 283 CD2 PHE A 21 11.190 -0.788 3.702 1.00 1.44 C ATOM 284 CE1 PHE A 21 11.365 1.344 5.509 1.00 1.44 C ATOM 285 CE2 PHE A 21 12.385 -0.552 4.393 1.00 1.61 C ATOM 286 CZ PHE A 21 12.472 0.514 5.296 1.00 1.07 C ATOM 0 H PHE A 21 7.158 0.003 1.346 1.00 0.32 H new ATOM 0 HA PHE A 21 7.717 1.565 3.841 1.00 0.39 H new ATOM 0 HB2 PHE A 21 8.153 -0.878 3.748 1.00 0.47 H new ATOM 0 HB3 PHE A 21 9.001 -0.713 2.224 1.00 0.47 H new ATOM 0 HD1 PHE A 21 9.316 1.748 4.982 1.00 1.36 H new ATOM 0 HD2 PHE A 21 11.122 -1.610 3.005 1.00 1.44 H new ATOM 0 HE1 PHE A 21 11.433 2.166 6.206 1.00 1.44 H new ATOM 0 HE2 PHE A 21 13.239 -1.192 4.229 1.00 1.61 H new ATOM 0 HZ PHE A 21 13.394 0.696 5.829 1.00 1.07 H new ATOM 296 N LYS A 22 9.277 2.005 1.001 1.00 0.48 N ATOM 297 CA LYS A 22 10.200 2.959 0.322 1.00 0.60 C ATOM 298 C LYS A 22 9.456 4.247 -0.041 1.00 0.58 C ATOM 299 O LYS A 22 10.056 5.283 -0.253 1.00 0.70 O ATOM 300 CB LYS A 22 10.661 2.232 -0.942 1.00 0.74 C ATOM 301 CG LYS A 22 12.178 2.041 -0.897 1.00 1.31 C ATOM 302 CD LYS A 22 12.543 0.695 -1.527 1.00 1.90 C ATOM 303 CE LYS A 22 13.477 0.925 -2.718 1.00 2.52 C ATOM 304 NZ LYS A 22 14.460 -0.192 -2.656 1.00 3.09 N ATOM 0 H LYS A 22 8.874 1.287 0.398 1.00 0.48 H new ATOM 0 HA LYS A 22 11.039 3.245 0.957 1.00 0.60 H new ATOM 0 HB2 LYS A 22 10.164 1.265 -1.020 1.00 0.74 H new ATOM 0 HB3 LYS A 22 10.382 2.805 -1.826 1.00 0.74 H new ATOM 0 HG2 LYS A 22 12.673 2.851 -1.432 1.00 1.31 H new ATOM 0 HG3 LYS A 22 12.529 2.079 0.134 1.00 1.31 H new ATOM 0 HD2 LYS A 22 13.028 0.056 -0.789 1.00 1.90 H new ATOM 0 HD3 LYS A 22 11.641 0.178 -1.853 1.00 1.90 H new ATOM 0 HE2 LYS A 22 12.927 0.915 -3.659 1.00 2.52 H new ATOM 0 HE3 LYS A 22 13.974 1.893 -2.649 1.00 2.52 H new ATOM 0 HZ1 LYS A 22 15.136 -0.104 -3.442 1.00 3.09 H new ATOM 0 HZ2 LYS A 22 14.973 -0.153 -1.752 1.00 3.09 H new ATOM 0 HZ3 LYS A 22 13.959 -1.100 -2.731 1.00 3.09 H new ATOM 318 N ALA A 23 8.155 4.192 -0.113 1.00 0.56 N ATOM 319 CA ALA A 23 7.374 5.414 -0.462 1.00 0.62 C ATOM 320 C ALA A 23 7.064 6.221 0.801 1.00 0.58 C ATOM 321 O ALA A 23 7.421 7.377 0.913 1.00 0.65 O ATOM 322 CB ALA A 23 6.084 4.892 -1.096 1.00 0.68 C ATOM 0 H ALA A 23 7.598 3.354 0.055 1.00 0.56 H new ATOM 0 HA ALA A 23 7.920 6.075 -1.135 1.00 0.62 H new ATOM 0 HB1 ALA A 23 5.453 5.733 -1.381 1.00 0.68 H new ATOM 0 HB2 ALA A 23 6.326 4.303 -1.981 1.00 0.68 H new ATOM 0 HB3 ALA A 23 5.553 4.267 -0.378 1.00 0.68 H new ATOM 328 N PHE A 24 6.402 5.622 1.752 1.00 0.53 N ATOM 329 CA PHE A 24 6.070 6.356 3.007 1.00 0.57 C ATOM 330 C PHE A 24 7.183 6.167 4.041 1.00 0.59 C ATOM 331 O PHE A 24 7.475 7.052 4.821 1.00 0.92 O ATOM 332 CB PHE A 24 4.767 5.727 3.501 1.00 0.59 C ATOM 333 CG PHE A 24 3.656 6.037 2.526 1.00 0.59 C ATOM 334 CD1 PHE A 24 3.437 7.356 2.112 1.00 0.75 C ATOM 335 CD2 PHE A 24 2.846 5.006 2.037 1.00 0.54 C ATOM 336 CE1 PHE A 24 2.407 7.644 1.208 1.00 0.82 C ATOM 337 CE2 PHE A 24 1.817 5.293 1.133 1.00 0.62 C ATOM 338 CZ PHE A 24 1.597 6.613 0.718 1.00 0.74 C ATOM 0 H PHE A 24 6.076 4.656 1.715 1.00 0.53 H new ATOM 0 HA PHE A 24 5.968 7.429 2.843 1.00 0.57 H new ATOM 0 HB2 PHE A 24 4.887 4.648 3.601 1.00 0.59 H new ATOM 0 HB3 PHE A 24 4.516 6.113 4.489 1.00 0.59 H new ATOM 0 HD1 PHE A 24 4.062 8.151 2.490 1.00 0.75 H new ATOM 0 HD2 PHE A 24 3.015 3.989 2.357 1.00 0.54 H new ATOM 0 HE1 PHE A 24 2.238 8.662 0.889 1.00 0.82 H new ATOM 0 HE2 PHE A 24 1.192 4.497 0.755 1.00 0.62 H new ATOM 0 HZ PHE A 24 0.803 6.835 0.020 1.00 0.74 H new ATOM 348 N GLY A 25 7.807 5.021 4.053 1.00 0.57 N ATOM 349 CA GLY A 25 8.900 4.777 5.036 1.00 0.62 C ATOM 350 C GLY A 25 8.472 3.684 6.016 1.00 0.54 C ATOM 351 O GLY A 25 9.291 3.057 6.659 1.00 0.76 O ATOM 0 H GLY A 25 7.607 4.243 3.424 1.00 0.57 H new ATOM 0 HA2 GLY A 25 9.810 4.478 4.516 1.00 0.62 H new ATOM 0 HA3 GLY A 25 9.129 5.695 5.577 1.00 0.62 H new ATOM 355 N ARG A 26 7.194 3.450 6.137 1.00 0.60 N ATOM 356 CA ARG A 26 6.714 2.396 7.077 1.00 0.61 C ATOM 357 C ARG A 26 5.867 1.364 6.327 1.00 0.52 C ATOM 358 O ARG A 26 4.886 1.697 5.692 1.00 0.72 O ATOM 359 CB ARG A 26 5.865 3.141 8.108 1.00 0.83 C ATOM 360 CG ARG A 26 6.734 4.164 8.842 1.00 1.06 C ATOM 361 CD ARG A 26 6.161 4.414 10.238 1.00 1.88 C ATOM 362 NE ARG A 26 7.038 5.460 10.833 1.00 2.44 N ATOM 363 CZ ARG A 26 7.018 5.680 12.121 1.00 3.06 C ATOM 364 NH1 ARG A 26 6.228 4.985 12.894 1.00 3.34 N ATOM 365 NH2 ARG A 26 7.790 6.598 12.635 1.00 3.90 N ATOM 0 H ARG A 26 6.461 3.942 5.626 1.00 0.60 H new ATOM 0 HA ARG A 26 7.536 1.853 7.543 1.00 0.61 H new ATOM 0 HB2 ARG A 26 5.032 3.643 7.615 1.00 0.83 H new ATOM 0 HB3 ARG A 26 5.436 2.435 8.819 1.00 0.83 H new ATOM 0 HG2 ARG A 26 7.758 3.799 8.918 1.00 1.06 H new ATOM 0 HG3 ARG A 26 6.769 5.097 8.280 1.00 1.06 H new ATOM 0 HD2 ARG A 26 5.126 4.750 10.185 1.00 1.88 H new ATOM 0 HD3 ARG A 26 6.170 3.504 10.837 1.00 1.88 H new ATOM 0 HE ARG A 26 7.656 6.006 10.233 1.00 2.44 H new ATOM 0 HH11 ARG A 26 5.624 4.268 12.493 1.00 3.34 H new ATOM 0 HH12 ARG A 26 6.215 5.159 13.899 1.00 3.34 H new ATOM 0 HH21 ARG A 26 8.407 7.142 12.032 1.00 3.90 H new ATOM 0 HH22 ARG A 26 7.776 6.772 13.640 1.00 3.90 H new ATOM 379 N ALA A 27 6.237 0.115 6.397 1.00 0.44 N ATOM 380 CA ALA A 27 5.452 -0.936 5.688 1.00 0.42 C ATOM 381 C ALA A 27 4.161 -1.239 6.454 1.00 0.47 C ATOM 382 O ALA A 27 3.963 -2.331 6.949 1.00 0.79 O ATOM 383 CB ALA A 27 6.363 -2.164 5.666 1.00 0.53 C ATOM 0 H ALA A 27 7.048 -0.224 6.914 1.00 0.44 H new ATOM 0 HA ALA A 27 5.160 -0.627 4.684 1.00 0.42 H new ATOM 0 HB1 ALA A 27 5.855 -2.985 5.159 1.00 0.53 H new ATOM 0 HB2 ALA A 27 7.284 -1.924 5.135 1.00 0.53 H new ATOM 0 HB3 ALA A 27 6.599 -2.460 6.688 1.00 0.53 H new ATOM 389 N HIS A 28 3.281 -0.280 6.555 1.00 0.41 N ATOM 390 CA HIS A 28 2.005 -0.514 7.289 1.00 0.50 C ATOM 391 C HIS A 28 0.820 0.004 6.469 1.00 0.46 C ATOM 392 O HIS A 28 0.515 1.180 6.477 1.00 0.55 O ATOM 393 CB HIS A 28 2.145 0.278 8.590 1.00 0.65 C ATOM 394 CG HIS A 28 1.371 -0.409 9.681 1.00 0.88 C ATOM 395 ND1 HIS A 28 1.766 -0.363 11.009 1.00 1.60 N ATOM 396 CD2 HIS A 28 0.223 -1.162 9.658 1.00 1.41 C ATOM 397 CE1 HIS A 28 0.871 -1.069 11.723 1.00 1.58 C ATOM 398 NE2 HIS A 28 -0.091 -1.578 10.948 1.00 1.38 N ATOM 0 H HIS A 28 3.391 0.655 6.161 1.00 0.41 H new ATOM 0 HA HIS A 28 1.823 -1.573 7.474 1.00 0.50 H new ATOM 0 HB2 HIS A 28 3.196 0.357 8.869 1.00 0.65 H new ATOM 0 HB3 HIS A 28 1.775 1.294 8.451 1.00 0.65 H new ATOM 0 HD2 HIS A 28 -0.350 -1.396 8.773 1.00 1.41 H new ATOM 0 HE1 HIS A 28 0.924 -1.208 12.793 1.00 1.58 H new ATOM 0 HE2 HIS A 28 -0.885 -2.149 11.239 1.00 1.38 H new ATOM 406 N GLY A 29 0.151 -0.865 5.762 1.00 0.46 N ATOM 407 CA GLY A 29 -1.012 -0.420 4.943 1.00 0.49 C ATOM 408 C GLY A 29 -1.970 -1.595 4.735 1.00 0.50 C ATOM 409 O GLY A 29 -1.837 -2.633 5.352 1.00 0.64 O ATOM 0 H GLY A 29 0.359 -1.863 5.716 1.00 0.46 H new ATOM 0 HA2 GLY A 29 -1.529 0.400 5.441 1.00 0.49 H new ATOM 0 HA3 GLY A 29 -0.669 -0.042 3.980 1.00 0.49 H new ATOM 413 N LYS A 30 -2.935 -1.440 3.870 1.00 0.51 N ATOM 414 CA LYS A 30 -3.901 -2.549 3.624 1.00 0.58 C ATOM 415 C LYS A 30 -4.314 -2.574 2.150 1.00 0.57 C ATOM 416 O LYS A 30 -3.866 -1.770 1.357 1.00 0.68 O ATOM 417 CB LYS A 30 -5.103 -2.231 4.513 1.00 0.68 C ATOM 418 CG LYS A 30 -5.140 -3.206 5.692 1.00 1.01 C ATOM 419 CD LYS A 30 -6.144 -2.711 6.734 1.00 1.48 C ATOM 420 CE LYS A 30 -7.113 -3.842 7.087 1.00 2.05 C ATOM 421 NZ LYS A 30 -6.659 -4.335 8.417 1.00 2.46 N ATOM 0 H LYS A 30 -3.096 -0.594 3.323 1.00 0.51 H new ATOM 0 HA LYS A 30 -3.474 -3.526 3.850 1.00 0.58 H new ATOM 0 HB2 LYS A 30 -5.038 -1.206 4.877 1.00 0.68 H new ATOM 0 HB3 LYS A 30 -6.025 -2.306 3.936 1.00 0.68 H new ATOM 0 HG2 LYS A 30 -5.420 -4.201 5.346 1.00 1.01 H new ATOM 0 HG3 LYS A 30 -4.149 -3.291 6.138 1.00 1.01 H new ATOM 0 HD2 LYS A 30 -5.620 -2.374 7.628 1.00 1.48 H new ATOM 0 HD3 LYS A 30 -6.694 -1.854 6.346 1.00 1.48 H new ATOM 0 HE2 LYS A 30 -8.141 -3.483 7.129 1.00 2.05 H new ATOM 0 HE3 LYS A 30 -7.083 -4.635 6.340 1.00 2.05 H new ATOM 0 HZ1 LYS A 30 -7.275 -5.113 8.728 1.00 2.46 H new ATOM 0 HZ2 LYS A 30 -5.679 -4.677 8.345 1.00 2.46 H new ATOM 0 HZ3 LYS A 30 -6.705 -3.560 9.109 1.00 2.46 H new ATOM 435 N CYS A 31 -5.165 -3.491 1.778 1.00 0.64 N ATOM 436 CA CYS A 31 -5.605 -3.565 0.355 1.00 0.66 C ATOM 437 C CYS A 31 -6.978 -2.908 0.191 1.00 0.74 C ATOM 438 O CYS A 31 -7.985 -3.437 0.620 1.00 0.93 O ATOM 439 CB CYS A 31 -5.685 -5.060 0.044 1.00 0.75 C ATOM 440 SG CYS A 31 -6.515 -5.301 -1.546 1.00 0.85 S ATOM 0 H CYS A 31 -5.574 -4.191 2.396 1.00 0.64 H new ATOM 0 HA CYS A 31 -4.922 -3.044 -0.317 1.00 0.66 H new ATOM 0 HB2 CYS A 31 -4.684 -5.490 0.013 1.00 0.75 H new ATOM 0 HB3 CYS A 31 -6.230 -5.578 0.833 1.00 0.75 H new ATOM 445 N MET A 32 -7.027 -1.760 -0.426 1.00 0.71 N ATOM 446 CA MET A 32 -8.335 -1.070 -0.616 1.00 0.83 C ATOM 447 C MET A 32 -8.607 -0.853 -2.107 1.00 0.75 C ATOM 448 O MET A 32 -7.834 -0.226 -2.804 1.00 0.76 O ATOM 449 CB MET A 32 -8.185 0.271 0.102 1.00 0.95 C ATOM 450 CG MET A 32 -9.557 0.755 0.574 1.00 1.55 C ATOM 451 SD MET A 32 -9.436 2.478 1.115 1.00 2.11 S ATOM 452 CE MET A 32 -10.990 2.536 2.039 1.00 2.99 C ATOM 0 H MET A 32 -6.218 -1.269 -0.807 1.00 0.71 H new ATOM 0 HA MET A 32 -9.169 -1.651 -0.222 1.00 0.83 H new ATOM 0 HB2 MET A 32 -7.512 0.166 0.953 1.00 0.95 H new ATOM 0 HB3 MET A 32 -7.739 1.006 -0.568 1.00 0.95 H new ATOM 0 HG2 MET A 32 -10.283 0.667 -0.234 1.00 1.55 H new ATOM 0 HG3 MET A 32 -9.913 0.130 1.393 1.00 1.55 H new ATOM 0 HE1 MET A 32 -11.121 3.529 2.468 1.00 2.99 H new ATOM 0 HE2 MET A 32 -11.821 2.318 1.368 1.00 2.99 H new ATOM 0 HE3 MET A 32 -10.966 1.796 2.839 1.00 2.99 H new ATOM 462 N ASN A 33 -9.700 -1.368 -2.602 1.00 0.79 N ATOM 463 CA ASN A 33 -10.019 -1.190 -4.047 1.00 0.85 C ATOM 464 C ASN A 33 -8.966 -1.889 -4.912 1.00 0.78 C ATOM 465 O ASN A 33 -8.436 -1.318 -5.844 1.00 0.80 O ATOM 466 CB ASN A 33 -9.986 0.321 -4.278 1.00 0.96 C ATOM 467 CG ASN A 33 -11.216 0.741 -5.085 1.00 1.46 C ATOM 468 OD1 ASN A 33 -11.976 -0.093 -5.535 1.00 2.15 O ATOM 469 ND2 ASN A 33 -11.445 2.010 -5.288 1.00 1.99 N ATOM 0 H ASN A 33 -10.385 -1.904 -2.069 1.00 0.79 H new ATOM 0 HA ASN A 33 -10.984 -1.621 -4.312 1.00 0.85 H new ATOM 0 HB2 ASN A 33 -9.968 0.845 -3.323 1.00 0.96 H new ATOM 0 HB3 ASN A 33 -9.076 0.598 -4.811 1.00 0.96 H new ATOM 0 HD21 ASN A 33 -12.262 2.301 -5.824 1.00 1.99 H new ATOM 0 HD22 ASN A 33 -10.807 2.710 -4.910 1.00 1.99 H new ATOM 476 N ASN A 34 -8.658 -3.120 -4.609 1.00 0.75 N ATOM 477 CA ASN A 34 -7.638 -3.853 -5.413 1.00 0.74 C ATOM 478 C ASN A 34 -6.301 -3.109 -5.377 1.00 0.66 C ATOM 479 O ASN A 34 -5.421 -3.354 -6.179 1.00 0.71 O ATOM 480 CB ASN A 34 -8.200 -3.879 -6.835 1.00 0.83 C ATOM 481 CG ASN A 34 -9.664 -4.320 -6.798 1.00 1.07 C ATOM 482 OD1 ASN A 34 -10.444 -3.951 -7.654 1.00 1.60 O ATOM 483 ND2 ASN A 34 -10.074 -5.100 -5.836 1.00 1.05 N ATOM 0 H ASN A 34 -9.068 -3.650 -3.840 1.00 0.75 H new ATOM 0 HA ASN A 34 -7.452 -4.856 -5.029 1.00 0.74 H new ATOM 0 HB2 ASN A 34 -8.118 -2.891 -7.288 1.00 0.83 H new ATOM 0 HB3 ASN A 34 -7.619 -4.562 -7.454 1.00 0.83 H new ATOM 0 HD21 ASN A 34 -11.048 -5.400 -5.803 1.00 1.05 H new ATOM 0 HD22 ASN A 34 -9.420 -5.410 -5.117 1.00 1.05 H new ATOM 490 N LYS A 35 -6.141 -2.201 -4.453 1.00 0.62 N ATOM 491 CA LYS A 35 -4.860 -1.443 -4.367 1.00 0.59 C ATOM 492 C LYS A 35 -4.395 -1.353 -2.911 1.00 0.53 C ATOM 493 O LYS A 35 -5.193 -1.312 -1.996 1.00 0.61 O ATOM 494 CB LYS A 35 -5.186 -0.052 -4.913 1.00 0.67 C ATOM 495 CG LYS A 35 -5.563 -0.158 -6.392 1.00 0.82 C ATOM 496 CD LYS A 35 -5.351 1.196 -7.071 1.00 1.16 C ATOM 497 CE LYS A 35 -5.504 1.037 -8.586 1.00 1.68 C ATOM 498 NZ LYS A 35 -5.117 2.359 -9.152 1.00 2.16 N ATOM 0 H LYS A 35 -6.841 -1.951 -3.755 1.00 0.62 H new ATOM 0 HA LYS A 35 -4.057 -1.923 -4.927 1.00 0.59 H new ATOM 0 HB2 LYS A 35 -6.008 0.388 -4.348 1.00 0.67 H new ATOM 0 HB3 LYS A 35 -4.327 0.608 -4.792 1.00 0.67 H new ATOM 0 HG2 LYS A 35 -4.955 -0.920 -6.879 1.00 0.82 H new ATOM 0 HG3 LYS A 35 -6.603 -0.468 -6.492 1.00 0.82 H new ATOM 0 HD2 LYS A 35 -6.074 1.920 -6.696 1.00 1.16 H new ATOM 0 HD3 LYS A 35 -4.360 1.583 -6.833 1.00 1.16 H new ATOM 0 HE2 LYS A 35 -4.863 0.242 -8.966 1.00 1.68 H new ATOM 0 HE3 LYS A 35 -6.528 0.777 -8.854 1.00 1.68 H new ATOM 0 HZ1 LYS A 35 -5.601 2.502 -10.061 1.00 2.16 H new ATOM 0 HZ2 LYS A 35 -5.392 3.113 -8.491 1.00 2.16 H new ATOM 0 HZ3 LYS A 35 -4.088 2.386 -9.299 1.00 2.16 H new ATOM 512 N CYS A 36 -3.109 -1.324 -2.690 1.00 0.50 N ATOM 513 CA CYS A 36 -2.595 -1.237 -1.293 1.00 0.46 C ATOM 514 C CYS A 36 -2.602 0.218 -0.816 1.00 0.39 C ATOM 515 O CYS A 36 -2.110 1.104 -1.487 1.00 0.44 O ATOM 516 CB CYS A 36 -1.164 -1.771 -1.364 1.00 0.53 C ATOM 517 SG CYS A 36 -1.158 -3.536 -0.962 1.00 0.89 S ATOM 0 H CYS A 36 -2.393 -1.357 -3.415 1.00 0.50 H new ATOM 0 HA CYS A 36 -3.207 -1.804 -0.592 1.00 0.46 H new ATOM 0 HB2 CYS A 36 -0.755 -1.613 -2.362 1.00 0.53 H new ATOM 0 HB3 CYS A 36 -0.526 -1.226 -0.668 1.00 0.53 H new ATOM 522 N ARG A 37 -3.155 0.471 0.338 1.00 0.39 N ATOM 523 CA ARG A 37 -3.193 1.869 0.857 1.00 0.44 C ATOM 524 C ARG A 37 -2.514 1.943 2.227 1.00 0.42 C ATOM 525 O ARG A 37 -2.996 1.399 3.200 1.00 0.56 O ATOM 526 CB ARG A 37 -4.680 2.207 0.976 1.00 0.57 C ATOM 527 CG ARG A 37 -4.841 3.562 1.668 1.00 1.22 C ATOM 528 CD ARG A 37 -6.239 3.658 2.283 1.00 1.66 C ATOM 529 NE ARG A 37 -6.246 4.951 3.022 1.00 2.24 N ATOM 530 CZ ARG A 37 -7.199 5.215 3.876 1.00 2.82 C ATOM 531 NH1 ARG A 37 -8.151 4.347 4.087 1.00 3.13 N ATOM 532 NH2 ARG A 37 -7.199 6.350 4.519 1.00 3.59 N ATOM 0 H ARG A 37 -3.582 -0.229 0.945 1.00 0.39 H new ATOM 0 HA ARG A 37 -2.668 2.566 0.205 1.00 0.44 H new ATOM 0 HB2 ARG A 37 -5.138 2.235 -0.013 1.00 0.57 H new ATOM 0 HB3 ARG A 37 -5.196 1.433 1.544 1.00 0.57 H new ATOM 0 HG2 ARG A 37 -4.083 3.679 2.442 1.00 1.22 H new ATOM 0 HG3 ARG A 37 -4.692 4.369 0.950 1.00 1.22 H new ATOM 0 HD2 ARG A 37 -7.011 3.639 1.514 1.00 1.66 H new ATOM 0 HD3 ARG A 37 -6.435 2.820 2.952 1.00 1.66 H new ATOM 0 HE ARG A 37 -5.504 5.633 2.861 1.00 2.24 H new ATOM 0 HH11 ARG A 37 -8.152 3.459 3.584 1.00 3.13 H new ATOM 0 HH12 ARG A 37 -8.893 4.556 4.754 1.00 3.13 H new ATOM 0 HH21 ARG A 37 -6.456 7.029 4.355 1.00 3.59 H new ATOM 0 HH22 ARG A 37 -7.942 6.558 5.186 1.00 3.59 H new ATOM 546 N CYS A 38 -1.397 2.613 2.310 1.00 0.43 N ATOM 547 CA CYS A 38 -0.688 2.721 3.617 1.00 0.43 C ATOM 548 C CYS A 38 -1.263 3.880 4.436 1.00 0.49 C ATOM 549 O CYS A 38 -1.913 4.762 3.911 1.00 0.56 O ATOM 550 CB CYS A 38 0.772 2.994 3.254 1.00 0.48 C ATOM 551 SG CYS A 38 1.338 1.758 2.060 1.00 0.50 S ATOM 0 H CYS A 38 -0.945 3.090 1.530 1.00 0.43 H new ATOM 0 HA CYS A 38 -0.796 1.820 4.221 1.00 0.43 H new ATOM 0 HB2 CYS A 38 0.872 3.994 2.833 1.00 0.48 H new ATOM 0 HB3 CYS A 38 1.393 2.961 4.149 1.00 0.48 H new ATOM 556 N TYR A 39 -1.029 3.884 5.720 1.00 0.58 N ATOM 557 CA TYR A 39 -1.564 4.986 6.572 1.00 0.70 C ATOM 558 C TYR A 39 -0.504 5.435 7.581 1.00 0.86 C ATOM 559 O TYR A 39 0.435 4.720 7.869 1.00 1.24 O ATOM 560 CB TYR A 39 -2.769 4.381 7.292 1.00 1.16 C ATOM 561 CG TYR A 39 -2.291 3.398 8.335 1.00 1.56 C ATOM 562 CD1 TYR A 39 -1.856 3.859 9.583 1.00 2.16 C ATOM 563 CD2 TYR A 39 -2.284 2.027 8.053 1.00 2.18 C ATOM 564 CE1 TYR A 39 -1.414 2.948 10.550 1.00 2.66 C ATOM 565 CE2 TYR A 39 -1.841 1.116 9.019 1.00 2.69 C ATOM 566 CZ TYR A 39 -1.406 1.577 10.268 1.00 2.70 C ATOM 567 OH TYR A 39 -0.970 0.679 11.221 1.00 3.32 O ATOM 0 H TYR A 39 -0.491 3.173 6.216 1.00 0.58 H new ATOM 0 HA TYR A 39 -1.838 5.864 5.988 1.00 0.70 H new ATOM 0 HB2 TYR A 39 -3.358 5.168 7.762 1.00 1.16 H new ATOM 0 HB3 TYR A 39 -3.420 3.880 6.576 1.00 1.16 H new ATOM 0 HD1 TYR A 39 -1.861 4.917 9.800 1.00 2.16 H new ATOM 0 HD2 TYR A 39 -2.620 1.672 7.090 1.00 2.18 H new ATOM 0 HE1 TYR A 39 -1.079 3.303 11.513 1.00 2.66 H new ATOM 0 HE2 TYR A 39 -1.835 0.058 8.801 1.00 2.69 H new ATOM 0 HH TYR A 39 -1.403 -0.188 11.076 1.00 3.32 H new ATOM 577 N THR A 40 -0.648 6.615 8.121 1.00 0.93 N ATOM 578 CA THR A 40 0.352 7.108 9.111 1.00 1.33 C ATOM 579 C THR A 40 -0.353 7.565 10.391 1.00 1.72 C ATOM 580 O THR A 40 -1.573 7.582 10.398 1.00 2.28 O ATOM 581 CB THR A 40 1.039 8.290 8.425 1.00 1.43 C ATOM 582 OG1 THR A 40 0.098 9.338 8.237 1.00 1.72 O ATOM 583 CG2 THR A 40 1.590 7.846 7.070 1.00 1.44 C ATOM 584 OXT THR A 40 0.339 7.890 11.342 1.00 2.12 O ATOM 0 H THR A 40 -1.414 7.258 7.920 1.00 0.93 H new ATOM 0 HA THR A 40 1.064 6.335 9.400 1.00 1.33 H new ATOM 0 HB THR A 40 1.860 8.646 9.048 1.00 1.43 H new ATOM 0 HG1 THR A 40 0.537 10.097 7.799 1.00 1.72 H new ATOM 0 HG21 THR A 40 2.079 8.689 6.582 1.00 1.44 H new ATOM 0 HG22 THR A 40 2.312 7.043 7.216 1.00 1.44 H new ATOM 0 HG23 THR A 40 0.772 7.489 6.444 1.00 1.44 H new TER 592 THR A 40 CONECT 32 67 CONECT 67 32 CONECT 137 440 CONECT 214 517 CONECT 271 551 CONECT 440 137 CONECT 517 214 CONECT 551 271 END