USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 289 hydrogens (0 hets) HEADER TOXIN 03-JUL-03 1PX9 TITLE SOLUTION STRUCTURE OF THE NATIVE CNERG1 ERGTOXIN, A HIGHLY TITLE 2 SPECIFIC INHIBITOR OF HERG CHANNEL COMPND MOL_ID: 1; COMPND 2 MOLECULE: ERGTOXIN; COMPND 3 CHAIN: A SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CENTRUROIDES NOXIUS; SOURCE 3 ORGANISM_COMMON: MEXICAN SCORPION; SOURCE 4 ORGANISM_TAXID: 6878; SOURCE 5 SECRETION: VENOM KEYWDS ALPHA/BETA MOLECULAR SCAFFOLD, TOXIN EXPDTA SOLUTION NMR AUTHOR K.FRENAL,K.WECKER,G.B.GURROLA,L.D.POSSANI,N.WOLFF, AUTHOR 2 M.DELEPIERRE REVDAT 2 24-FEB-09 1PX9 1 VERSN REVDAT 1 22-JUN-04 1PX9 0 JRNL AUTH K.FRENAL,C.Q.XU,N.WOLFF,K.WECKER,G.B.GURROLA, JRNL AUTH 2 S.Y.ZHU,C.W.CHI,L.D.POSSANI,J.TYTGAT,M.DELEPIERRE JRNL TITL EXPLORING STRUCTURAL FEATURES OF THE INTERACTION JRNL TITL 2 BETWEEN THE SCORPION TOXINCNERG1 AND ERG K+ JRNL TITL 3 CHANNELS. JRNL REF PROTEINS V. 56 367 2004 JRNL REFN ISSN 0887-3585 JRNL PMID 15211519 JRNL DOI 10.1002/PROT.20102 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DISCOVER INSIGHTII 2000 REMARK 3 AUTHORS : ACCELRYS TECHNOLOGIES REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL REMARK 3 OF 452 DISTANCE CONSTRAINTS (252 ARE INTRARESIDUAL NOE- REMARK 3 DERIVATED DISTANCE CONSTRAINTS, 200 ARE INTERRESIDUAL NOE- REMARK 3 DERIVATED DISTANCE CONSTRAINTS INCLUDING 49 LONG RANGE), 13 3J REMARK 3 AND 10 HBONDS REMARK 4 REMARK 4 1PX9 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-JUL-03. REMARK 100 THE RCSB ID CODE IS RCSB019663. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303 REMARK 210 PH : 3 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 0.55 MG OF LYOPHILIZED REMARK 210 NATURAL ERGTX REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, 2D TOCSY, DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ, 600 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : DISCOVER INSIGHTII 2000 REMARK 210 METHOD USED : SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 10 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH ACCEPTABLE REMARK 210 COVALENT GEOMETRY, STRUCTURES REMARK 210 WITH FAVORABLE NON-BOND REMARK 210 ENERGY, STRUCTURES WITH THE REMARK 210 LEAST RESTRAINT VIOLATIONS, REMARK 210 STRUCTURES WITH THE LOWEST REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: SHIGEMI TUBE AND NANO-PROBE 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: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 ALA A 42 C ALA A 42 OXT 0.136 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 CYS A 34 CA - CB - SG ANGL. DEV. = 12.5 DEGREES 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 VAL A 6 -68.90 -131.15 REMARK 500 LYS A 8 48.64 -84.33 REMARK 500 TYR A 17 112.53 -166.13 REMARK 500 ASN A 30 -64.55 166.44 REMARK 500 MET A 35 141.22 163.57 REMARK 500 PHE A 37 36.04 -166.03 REMARK 500 REMARK 500 REMARK: NULL DBREF 1PX9 A 1 42 UNP Q86QT3 SEK1_CENNO 1 42 SEQRES 1 A 42 ASP ARG ASP SER CYS VAL ASP LYS SER ARG CYS ALA LYS SEQRES 2 A 42 TYR GLY TYR TYR GLN GLU CYS GLN ASP CYS CYS LYS ASN SEQRES 3 A 42 ALA GLY HIS ASN GLY GLY THR CYS MET PHE PHE LYS CYS SEQRES 4 A 42 LYS CYS ALA HELIX 1 1 ARG A 2 VAL A 6 5 5 HELIX 2 2 TYR A 17 GLY A 28 1 12 SHEET 1 A 3 TYR A 14 GLY A 15 0 SHEET 2 A 3 GLY A 32 MET A 35 -1 O CYS A 34 N GLY A 15 SHEET 3 A 3 CYS A 39 CYS A 41 -1 O LYS A 40 N THR A 33 SSBOND *** CYS A 5 CYS A 23 1555 1555 2.03 SSBOND *** CYS A 11 CYS A 34 1555 1555 2.01 SSBOND *** CYS A 20 CYS A 39 1555 1555 2.02 SSBOND *** CYS A 24 CYS A 41 1555 1555 2.02 CISPEP 1 MET A 35 PHE A 36 0 -5.34 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 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 169:sc= 1.09 (180deg=0.907) USER MOD Single : A 9 SER OG : rot 173:sc= 1.41 USER MOD Single : A 13 LYS NZ :NH3+ 139:sc= 0.0873 (180deg=-0.0221) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 30:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN :FLIP amide:sc= 0 F(o=-2.3,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -174:sc= 0.929 (180deg=0.903) USER MOD Single : A 26 ASN : amide:sc= -0.0484 X(o=-0.048,f=0) USER MOD Single : A 29 HIS : no HD1:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 15:sc= 0.342 USER MOD Single : A 35 MET CE :methyl -174:sc= 0 (180deg=-0.102) USER MOD Single : A 38 LYS NZ :NH3+ 159:sc= 1.14 (180deg=0.842) USER MOD Single : A 40 LYS NZ :NH3+ 177:sc= 0.968 (180deg=0.943) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.372 -15.119 -13.880 1.00 0.00 N ATOM 2 CA ASP A 1 -11.045 -14.103 -13.053 1.00 0.00 C ATOM 3 C ASP A 1 -10.112 -13.604 -11.941 1.00 0.00 C ATOM 4 O ASP A 1 -9.324 -12.687 -12.173 1.00 0.00 O ATOM 5 CB ASP A 1 -12.407 -14.620 -12.543 1.00 0.00 C ATOM 6 CG ASP A 1 -13.140 -13.587 -11.677 1.00 0.00 C ATOM 7 OD1 ASP A 1 -13.688 -12.632 -12.269 1.00 0.00 O ATOM 8 OD2 ASP A 1 -13.129 -13.762 -10.438 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.020 -15.444 -14.626 1.00 0.00 H new ATOM 0 H2 ASP A 1 -9.522 -14.706 -14.315 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.098 -15.926 -13.284 1.00 0.00 H new ATOM 0 HA ASP A 1 -11.272 -13.232 -13.667 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.033 -14.886 -13.395 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.253 -15.531 -11.964 1.00 0.00 H new ATOM 15 N ARG A 2 -10.220 -14.188 -10.736 1.00 0.00 N ATOM 16 CA ARG A 2 -9.555 -13.739 -9.516 1.00 0.00 C ATOM 17 C ARG A 2 -9.841 -12.255 -9.242 1.00 0.00 C ATOM 18 O ARG A 2 -8.932 -11.493 -8.921 1.00 0.00 O ATOM 19 CB ARG A 2 -8.051 -14.055 -9.568 1.00 0.00 C ATOM 20 CG ARG A 2 -7.787 -15.562 -9.693 1.00 0.00 C ATOM 21 CD ARG A 2 -6.282 -15.855 -9.641 1.00 0.00 C ATOM 22 NE ARG A 2 -5.577 -15.304 -10.810 1.00 0.00 N ATOM 23 CZ ARG A 2 -5.422 -15.916 -11.998 1.00 0.00 C ATOM 24 NH1 ARG A 2 -5.961 -17.122 -12.237 1.00 0.00 N ATOM 25 NH2 ARG A 2 -4.713 -15.311 -12.962 1.00 0.00 N ATOM 0 H ARG A 2 -10.796 -15.016 -10.587 1.00 0.00 H new ATOM 0 HA ARG A 2 -9.966 -14.293 -8.672 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.600 -13.536 -10.414 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -7.569 -13.675 -8.667 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -8.294 -16.093 -8.887 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.203 -15.933 -10.630 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.861 -15.431 -8.729 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.123 -16.932 -9.595 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.169 -14.374 -10.710 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.501 -17.592 -11.510 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.831 -17.568 -13.145 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.297 -14.395 -12.791 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.589 -15.766 -13.866 1.00 0.00 H new ATOM 39 N ASP A 3 -11.116 -11.855 -9.357 1.00 0.00 N ATOM 40 CA ASP A 3 -11.615 -10.520 -9.037 1.00 0.00 C ATOM 41 C ASP A 3 -11.213 -10.130 -7.608 1.00 0.00 C ATOM 42 O ASP A 3 -10.700 -9.038 -7.369 1.00 0.00 O ATOM 43 CB ASP A 3 -13.149 -10.534 -9.166 1.00 0.00 C ATOM 44 CG ASP A 3 -13.777 -9.145 -9.229 1.00 0.00 C ATOM 45 OD1 ASP A 3 -13.072 -8.192 -9.626 1.00 0.00 O ATOM 46 OD2 ASP A 3 -14.979 -9.071 -8.896 1.00 0.00 O ATOM 0 H ASP A 3 -11.851 -12.480 -9.688 1.00 0.00 H new ATOM 0 HA ASP A 3 -11.186 -9.790 -9.723 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -13.423 -11.087 -10.064 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -13.570 -11.074 -8.318 1.00 0.00 H new ATOM 51 N SER A 4 -11.428 -11.083 -6.688 1.00 0.00 N ATOM 52 CA SER A 4 -11.024 -11.098 -5.290 1.00 0.00 C ATOM 53 C SER A 4 -9.535 -10.790 -5.051 1.00 0.00 C ATOM 54 O SER A 4 -9.169 -10.491 -3.918 1.00 0.00 O ATOM 55 CB SER A 4 -11.384 -12.469 -4.693 1.00 0.00 C ATOM 56 OG SER A 4 -12.782 -12.676 -4.710 1.00 0.00 O ATOM 0 H SER A 4 -11.934 -11.934 -6.934 1.00 0.00 H new ATOM 0 HA SER A 4 -11.564 -10.291 -4.795 1.00 0.00 H new ATOM 0 HB2 SER A 4 -10.889 -13.258 -5.259 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.016 -12.532 -3.669 1.00 0.00 H new ATOM 0 HG SER A 4 -12.987 -13.555 -4.327 1.00 0.00 H new ATOM 62 N CYS A 5 -8.670 -10.870 -6.073 1.00 0.00 N ATOM 63 CA CYS A 5 -7.239 -10.579 -5.967 1.00 0.00 C ATOM 64 C CYS A 5 -6.773 -9.573 -7.032 1.00 0.00 C ATOM 65 O CYS A 5 -5.576 -9.506 -7.315 1.00 0.00 O ATOM 66 CB CYS A 5 -6.452 -11.895 -6.067 1.00 0.00 C ATOM 67 SG CYS A 5 -6.992 -13.219 -4.949 1.00 0.00 S ATOM 0 H CYS A 5 -8.955 -11.144 -7.013 1.00 0.00 H new ATOM 0 HA CYS A 5 -7.050 -10.112 -5.000 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -6.518 -12.260 -7.092 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.401 -11.685 -5.871 1.00 0.00 H new ATOM 72 N VAL A 6 -7.694 -8.789 -7.617 1.00 0.00 N ATOM 73 CA VAL A 6 -7.408 -7.772 -8.622 1.00 0.00 C ATOM 74 C VAL A 6 -8.109 -6.472 -8.219 1.00 0.00 C ATOM 75 O VAL A 6 -7.437 -5.502 -7.879 1.00 0.00 O ATOM 76 CB VAL A 6 -7.811 -8.271 -10.029 1.00 0.00 C ATOM 77 CG1 VAL A 6 -7.677 -7.152 -11.076 1.00 0.00 C ATOM 78 CG2 VAL A 6 -6.911 -9.438 -10.469 1.00 0.00 C ATOM 0 H VAL A 6 -8.687 -8.854 -7.391 1.00 0.00 H new ATOM 0 HA VAL A 6 -6.338 -7.572 -8.672 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.850 -8.595 -9.966 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.967 -7.533 -12.055 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.326 -6.319 -10.804 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.643 -6.809 -11.112 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.211 -9.775 -11.461 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.873 -9.107 -10.496 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.010 -10.261 -9.761 1.00 0.00 H new ATOM 88 N ASP A 7 -9.448 -6.434 -8.271 1.00 0.00 N ATOM 89 CA ASP A 7 -10.234 -5.239 -7.966 1.00 0.00 C ATOM 90 C ASP A 7 -10.827 -5.319 -6.562 1.00 0.00 C ATOM 91 O ASP A 7 -10.663 -4.387 -5.774 1.00 0.00 O ATOM 92 CB ASP A 7 -11.314 -5.007 -9.035 1.00 0.00 C ATOM 93 CG ASP A 7 -10.719 -4.364 -10.290 1.00 0.00 C ATOM 94 OD1 ASP A 7 -10.327 -3.181 -10.186 1.00 0.00 O ATOM 95 OD2 ASP A 7 -10.650 -5.059 -11.325 1.00 0.00 O ATOM 0 H ASP A 7 -10.017 -7.241 -8.528 1.00 0.00 H new ATOM 0 HA ASP A 7 -9.569 -4.376 -7.985 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -11.781 -5.956 -9.296 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -12.098 -4.366 -8.631 1.00 0.00 H new ATOM 100 N LYS A 8 -11.501 -6.433 -6.244 1.00 0.00 N ATOM 101 CA LYS A 8 -12.105 -6.687 -4.939 1.00 0.00 C ATOM 102 C LYS A 8 -11.042 -7.262 -3.991 1.00 0.00 C ATOM 103 O LYS A 8 -11.259 -8.283 -3.342 1.00 0.00 O ATOM 104 CB LYS A 8 -13.312 -7.634 -5.096 1.00 0.00 C ATOM 105 CG LYS A 8 -14.209 -7.339 -6.305 1.00 0.00 C ATOM 106 CD LYS A 8 -14.894 -5.966 -6.278 1.00 0.00 C ATOM 107 CE LYS A 8 -15.497 -5.629 -7.652 1.00 0.00 C ATOM 108 NZ LYS A 8 -16.383 -6.692 -8.159 1.00 0.00 N ATOM 0 H LYS A 8 -11.642 -7.197 -6.905 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.474 -5.757 -4.507 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -12.945 -8.657 -5.175 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.917 -7.581 -4.191 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.608 -7.412 -7.212 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -14.976 -8.111 -6.368 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -15.678 -5.961 -5.521 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.172 -5.200 -5.995 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -16.058 -4.697 -7.580 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.691 -5.461 -8.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.905 -6.343 -8.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.813 -7.518 -8.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -17.057 -6.966 -7.416 1.00 0.00 H new ATOM 122 N SER A 9 -9.875 -6.609 -3.941 1.00 0.00 N ATOM 123 CA SER A 9 -8.651 -7.099 -3.321 1.00 0.00 C ATOM 124 C SER A 9 -8.321 -6.374 -1.998 1.00 0.00 C ATOM 125 O SER A 9 -7.191 -6.462 -1.519 1.00 0.00 O ATOM 126 CB SER A 9 -7.547 -7.017 -4.381 1.00 0.00 C ATOM 127 OG SER A 9 -7.393 -5.690 -4.842 1.00 0.00 O ATOM 0 H SER A 9 -9.759 -5.683 -4.352 1.00 0.00 H new ATOM 0 HA SER A 9 -8.764 -8.136 -3.007 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.606 -7.373 -3.961 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.790 -7.672 -5.218 1.00 0.00 H new ATOM 0 HG SER A 9 -6.616 -5.639 -5.437 1.00 0.00 H new ATOM 133 N ARG A 10 -9.328 -5.720 -1.389 1.00 0.00 N ATOM 134 CA ARG A 10 -9.431 -5.339 0.021 1.00 0.00 C ATOM 135 C ARG A 10 -8.247 -4.509 0.574 1.00 0.00 C ATOM 136 O ARG A 10 -7.934 -4.623 1.760 1.00 0.00 O ATOM 137 CB ARG A 10 -9.678 -6.611 0.864 1.00 0.00 C ATOM 138 CG ARG A 10 -10.839 -7.518 0.412 1.00 0.00 C ATOM 139 CD ARG A 10 -10.786 -8.858 1.174 1.00 0.00 C ATOM 140 NE ARG A 10 -11.614 -9.902 0.545 1.00 0.00 N ATOM 141 CZ ARG A 10 -11.404 -10.426 -0.678 1.00 0.00 C ATOM 142 NH1 ARG A 10 -10.243 -10.244 -1.315 1.00 0.00 N ATOM 143 NH2 ARG A 10 -12.360 -11.142 -1.285 1.00 0.00 N ATOM 0 H ARG A 10 -10.150 -5.425 -1.915 1.00 0.00 H new ATOM 0 HA ARG A 10 -10.276 -4.655 0.097 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -8.763 -7.203 0.865 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -9.863 -6.307 1.894 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -11.792 -7.022 0.596 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.775 -7.697 -0.661 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.753 -9.201 1.226 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -11.122 -8.702 2.199 1.00 0.00 H new ATOM 0 HE ARG A 10 -12.409 -10.256 1.078 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -9.500 -9.701 -0.875 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.100 -10.648 -2.241 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.256 -11.294 -0.821 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -12.192 -11.535 -2.211 1.00 0.00 H new ATOM 157 N CYS A 11 -7.591 -3.684 -0.260 1.00 0.00 N ATOM 158 CA CYS A 11 -6.356 -2.940 0.053 1.00 0.00 C ATOM 159 C CYS A 11 -6.623 -1.450 0.325 1.00 0.00 C ATOM 160 O CYS A 11 -7.771 -1.004 0.329 1.00 0.00 O ATOM 161 CB CYS A 11 -5.348 -3.108 -1.103 1.00 0.00 C ATOM 162 SG CYS A 11 -3.788 -3.970 -0.763 1.00 0.00 S ATOM 0 H CYS A 11 -7.919 -3.509 -1.210 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.938 -3.356 0.970 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.853 -3.639 -1.910 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.104 -2.114 -1.479 1.00 0.00 H new ATOM 167 N ALA A 12 -5.538 -0.690 0.559 1.00 0.00 N ATOM 168 CA ALA A 12 -5.557 0.721 0.948 1.00 0.00 C ATOM 169 C ALA A 12 -5.009 1.663 -0.141 1.00 0.00 C ATOM 170 O ALA A 12 -4.466 1.210 -1.150 1.00 0.00 O ATOM 171 CB ALA A 12 -4.794 0.869 2.273 1.00 0.00 C ATOM 0 H ALA A 12 -4.591 -1.061 0.478 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.594 1.028 1.080 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.797 1.915 2.580 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.277 0.264 3.041 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.766 0.533 2.140 1.00 0.00 H new ATOM 177 N LYS A 13 -5.152 2.983 0.104 1.00 0.00 N ATOM 178 CA LYS A 13 -4.598 4.117 -0.650 1.00 0.00 C ATOM 179 C LYS A 13 -3.226 3.819 -1.263 1.00 0.00 C ATOM 180 O LYS A 13 -3.004 4.043 -2.450 1.00 0.00 O ATOM 181 CB LYS A 13 -4.576 5.411 0.200 1.00 0.00 C ATOM 182 CG LYS A 13 -3.542 5.513 1.340 1.00 0.00 C ATOM 183 CD LYS A 13 -3.806 4.554 2.507 1.00 0.00 C ATOM 184 CE LYS A 13 -2.647 4.509 3.508 1.00 0.00 C ATOM 185 NZ LYS A 13 -2.368 5.829 4.093 1.00 0.00 N ATOM 0 H LYS A 13 -5.703 3.304 0.900 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.274 4.282 -1.489 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.412 6.251 -0.475 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.567 5.541 0.636 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.550 5.313 0.936 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.532 6.535 1.718 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.716 4.859 3.024 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -3.982 3.552 2.116 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.884 3.803 4.304 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.752 4.138 3.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.170 5.724 5.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -1.542 6.250 3.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.194 6.448 3.963 1.00 0.00 H new ATOM 199 N TYR A 14 -2.328 3.281 -0.436 1.00 0.00 N ATOM 200 CA TYR A 14 -1.062 2.683 -0.818 1.00 0.00 C ATOM 201 C TYR A 14 -0.599 1.763 0.312 1.00 0.00 C ATOM 202 O TYR A 14 -0.901 2.002 1.484 1.00 0.00 O ATOM 203 CB TYR A 14 0.005 3.745 -1.147 1.00 0.00 C ATOM 204 CG TYR A 14 -0.031 5.013 -0.302 1.00 0.00 C ATOM 205 CD1 TYR A 14 0.439 4.998 1.031 1.00 0.00 C ATOM 206 CD2 TYR A 14 -0.598 6.198 -0.828 1.00 0.00 C ATOM 207 CE1 TYR A 14 0.337 6.154 1.834 1.00 0.00 C ATOM 208 CE2 TYR A 14 -0.696 7.356 -0.027 1.00 0.00 C ATOM 209 CZ TYR A 14 -0.237 7.332 1.308 1.00 0.00 C ATOM 210 OH TYR A 14 -0.349 8.443 2.095 1.00 0.00 O ATOM 0 H TYR A 14 -2.480 3.253 0.572 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.204 2.105 -1.731 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.989 3.288 -1.039 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.103 4.027 -2.194 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.878 4.098 1.437 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.957 6.216 -1.846 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.698 6.138 2.852 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.122 8.260 -0.435 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.764 9.167 1.582 1.00 0.00 H new ATOM 220 N GLY A 15 0.139 0.707 -0.045 1.00 0.00 N ATOM 221 CA GLY A 15 0.634 -0.253 0.921 1.00 0.00 C ATOM 222 C GLY A 15 0.943 -1.617 0.312 1.00 0.00 C ATOM 223 O GLY A 15 1.341 -1.744 -0.844 1.00 0.00 O ATOM 0 H GLY A 15 0.404 0.503 -1.009 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.537 0.143 1.386 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.105 -0.375 1.713 1.00 0.00 H new ATOM 227 N TYR A 16 0.751 -2.628 1.158 1.00 0.00 N ATOM 228 CA TYR A 16 0.939 -4.038 0.915 1.00 0.00 C ATOM 229 C TYR A 16 -0.129 -4.800 1.706 1.00 0.00 C ATOM 230 O TYR A 16 -0.764 -4.254 2.612 1.00 0.00 O ATOM 231 CB TYR A 16 2.367 -4.468 1.297 1.00 0.00 C ATOM 232 CG TYR A 16 2.714 -4.306 2.771 1.00 0.00 C ATOM 233 CD1 TYR A 16 3.206 -3.072 3.254 1.00 0.00 C ATOM 234 CD2 TYR A 16 2.471 -5.364 3.678 1.00 0.00 C ATOM 235 CE1 TYR A 16 3.463 -2.899 4.630 1.00 0.00 C ATOM 236 CE2 TYR A 16 2.728 -5.191 5.055 1.00 0.00 C ATOM 237 CZ TYR A 16 3.224 -3.958 5.532 1.00 0.00 C ATOM 238 OH TYR A 16 3.472 -3.787 6.864 1.00 0.00 O ATOM 0 H TYR A 16 0.432 -2.455 2.111 1.00 0.00 H new ATOM 0 HA TYR A 16 0.825 -4.266 -0.145 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.502 -5.514 1.020 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.076 -3.888 0.706 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.386 -2.259 2.567 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.088 -6.307 3.316 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.843 -1.956 4.994 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.545 -6.002 5.744 1.00 0.00 H new ATOM 0 HH TYR A 16 3.253 -4.612 7.346 1.00 0.00 H new ATOM 248 N TYR A 17 -0.345 -6.066 1.329 1.00 0.00 N ATOM 249 CA TYR A 17 -1.459 -6.864 1.802 1.00 0.00 C ATOM 250 C TYR A 17 -1.183 -8.323 1.441 1.00 0.00 C ATOM 251 O TYR A 17 -1.143 -8.679 0.264 1.00 0.00 O ATOM 252 CB TYR A 17 -2.744 -6.323 1.162 1.00 0.00 C ATOM 253 CG TYR A 17 -4.047 -6.895 1.675 1.00 0.00 C ATOM 254 CD1 TYR A 17 -4.375 -6.786 3.045 1.00 0.00 C ATOM 255 CD2 TYR A 17 -4.997 -7.406 0.767 1.00 0.00 C ATOM 256 CE1 TYR A 17 -5.614 -7.266 3.518 1.00 0.00 C ATOM 257 CE2 TYR A 17 -6.237 -7.873 1.239 1.00 0.00 C ATOM 258 CZ TYR A 17 -6.543 -7.824 2.615 1.00 0.00 C ATOM 259 OH TYR A 17 -7.732 -8.319 3.068 1.00 0.00 O ATOM 0 H TYR A 17 0.263 -6.562 0.678 1.00 0.00 H new ATOM 0 HA TYR A 17 -1.582 -6.807 2.884 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.767 -5.242 1.304 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -2.692 -6.503 0.088 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -3.675 -6.334 3.732 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -4.773 -7.439 -0.289 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -5.851 -7.206 4.570 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.960 -8.272 0.543 1.00 0.00 H new ATOM 0 HH TYR A 17 -8.008 -7.826 3.869 1.00 0.00 H new ATOM 269 N GLN A 18 -0.960 -9.154 2.467 1.00 0.00 N ATOM 270 CA GLN A 18 -0.530 -10.542 2.336 1.00 0.00 C ATOM 271 C GLN A 18 -1.526 -11.425 1.563 1.00 0.00 C ATOM 272 O GLN A 18 -1.105 -12.381 0.912 1.00 0.00 O ATOM 273 CB GLN A 18 -0.218 -11.114 3.725 1.00 0.00 C ATOM 274 CG GLN A 18 0.437 -12.501 3.628 1.00 0.00 C ATOM 275 CD GLN A 18 0.959 -12.965 4.987 1.00 0.00 C ATOM 276 OE1 GLN A 18 0.332 -13.788 5.651 1.00 0.00 O ATOM 277 NE2 GLN A 18 2.110 -12.431 5.406 1.00 0.00 N ATOM 0 H GLN A 18 -1.079 -8.865 3.438 1.00 0.00 H new ATOM 0 HA GLN A 18 0.377 -10.548 1.731 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.445 -10.434 4.259 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.138 -11.184 4.306 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.287 -13.222 3.249 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.259 -12.468 2.912 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.599 -11.751 4.824 1.00 0.00 H new ATOM 0 HE22 GLN A 18 2.500 -12.703 6.308 1.00 0.00 H new ATOM 286 N GLU A 19 -2.832 -11.119 1.624 1.00 0.00 N ATOM 287 CA GLU A 19 -3.878 -11.863 0.932 1.00 0.00 C ATOM 288 C GLU A 19 -3.635 -11.860 -0.584 1.00 0.00 C ATOM 289 O GLU A 19 -3.359 -12.913 -1.157 1.00 0.00 O ATOM 290 CB GLU A 19 -5.247 -11.269 1.281 1.00 0.00 C ATOM 291 CG GLU A 19 -6.395 -12.102 0.695 1.00 0.00 C ATOM 292 CD GLU A 19 -7.687 -11.302 0.745 1.00 0.00 C ATOM 293 OE1 GLU A 19 -7.818 -10.445 -0.153 1.00 0.00 O ATOM 294 OE2 GLU A 19 -8.495 -11.533 1.671 1.00 0.00 O ATOM 0 H GLU A 19 -3.189 -10.333 2.167 1.00 0.00 H new ATOM 0 HA GLU A 19 -3.858 -12.902 1.261 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.354 -11.214 2.364 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -5.308 -10.249 0.902 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.167 -12.379 -0.334 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.508 -13.029 1.257 1.00 0.00 H new ATOM 301 N CYS A 20 -3.733 -10.681 -1.224 1.00 0.00 N ATOM 302 CA CYS A 20 -3.524 -10.515 -2.662 1.00 0.00 C ATOM 303 C CYS A 20 -2.130 -10.979 -3.088 1.00 0.00 C ATOM 304 O CYS A 20 -2.001 -11.623 -4.122 1.00 0.00 O ATOM 305 CB CYS A 20 -3.748 -9.061 -3.089 1.00 0.00 C ATOM 306 SG CYS A 20 -2.634 -7.851 -2.323 1.00 0.00 S ATOM 0 H CYS A 20 -3.963 -9.810 -0.746 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.259 -11.144 -3.165 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.640 -8.996 -4.172 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.776 -8.784 -2.854 1.00 0.00 H new ATOM 311 N GLN A 21 -1.102 -10.672 -2.284 1.00 0.00 N ATOM 312 CA GLN A 21 0.267 -11.154 -2.414 1.00 0.00 C ATOM 313 C GLN A 21 0.281 -12.662 -2.682 1.00 0.00 C ATOM 314 O GLN A 21 0.720 -13.084 -3.750 1.00 0.00 O ATOM 315 CB GLN A 21 1.049 -10.741 -1.144 1.00 0.00 C ATOM 316 CG GLN A 21 2.224 -11.613 -0.653 1.00 0.00 C ATOM 317 CD GLN A 21 3.481 -11.503 -1.515 1.00 0.00 C ATOM 318 OE1 GLN A 21 3.319 -11.566 -2.837 1.00 0.00 O flip ATOM 319 NE2 GLN A 21 4.589 -11.376 -0.997 1.00 0.00 N flip ATOM 0 H GLN A 21 -1.217 -10.047 -1.486 1.00 0.00 H new ATOM 0 HA GLN A 21 0.764 -10.702 -3.273 1.00 0.00 H new ATOM 0 HB2 GLN A 21 1.437 -9.736 -1.313 1.00 0.00 H new ATOM 0 HB3 GLN A 21 0.331 -10.672 -0.327 1.00 0.00 H new ATOM 0 HG2 GLN A 21 2.471 -11.329 0.370 1.00 0.00 H new ATOM 0 HG3 GLN A 21 1.904 -12.655 -0.626 1.00 0.00 H new ATOM 0 HE21 GLN A 21 4.675 -11.331 0.018 1.00 0.00 H new ATOM 0 HE22 GLN A 21 5.422 -11.315 -1.583 1.00 0.00 H new ATOM 328 N ASP A 22 -0.209 -13.463 -1.725 1.00 0.00 N ATOM 329 CA ASP A 22 -0.129 -14.918 -1.775 1.00 0.00 C ATOM 330 C ASP A 22 -1.010 -15.499 -2.890 1.00 0.00 C ATOM 331 O ASP A 22 -0.595 -16.430 -3.580 1.00 0.00 O ATOM 332 CB ASP A 22 -0.457 -15.517 -0.399 1.00 0.00 C ATOM 333 CG ASP A 22 0.104 -16.937 -0.273 1.00 0.00 C ATOM 334 OD1 ASP A 22 1.313 -17.044 0.027 1.00 0.00 O ATOM 335 OD2 ASP A 22 -0.673 -17.890 -0.494 1.00 0.00 O ATOM 0 H ASP A 22 -0.675 -13.109 -0.889 1.00 0.00 H new ATOM 0 HA ASP A 22 0.895 -15.197 -2.023 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.040 -14.886 0.386 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -1.537 -15.534 -0.254 1.00 0.00 H new ATOM 340 N CYS A 23 -2.204 -14.921 -3.091 1.00 0.00 N ATOM 341 CA CYS A 23 -3.088 -15.207 -4.217 1.00 0.00 C ATOM 342 C CYS A 23 -2.347 -15.051 -5.551 1.00 0.00 C ATOM 343 O CYS A 23 -2.456 -15.904 -6.427 1.00 0.00 O ATOM 344 CB CYS A 23 -4.282 -14.243 -4.180 1.00 0.00 C ATOM 345 SG CYS A 23 -5.639 -14.694 -5.287 1.00 0.00 S ATOM 0 H CYS A 23 -2.586 -14.223 -2.453 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.434 -16.237 -4.134 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.662 -14.194 -3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.934 -13.243 -4.439 1.00 0.00 H new ATOM 350 N CYS A 24 -1.603 -13.947 -5.693 1.00 0.00 N ATOM 351 CA CYS A 24 -0.859 -13.575 -6.886 1.00 0.00 C ATOM 352 C CYS A 24 0.365 -14.466 -7.142 1.00 0.00 C ATOM 353 O CYS A 24 0.685 -14.702 -8.307 1.00 0.00 O ATOM 354 CB CYS A 24 -0.537 -12.075 -6.856 1.00 0.00 C ATOM 355 SG CYS A 24 -2.025 -11.077 -7.164 1.00 0.00 S ATOM 0 H CYS A 24 -1.504 -13.264 -4.942 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.496 -13.757 -7.752 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.113 -11.811 -5.887 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.219 -11.847 -7.608 1.00 0.00 H new ATOM 360 N LYS A 25 1.010 -15.019 -6.098 1.00 0.00 N ATOM 361 CA LYS A 25 1.983 -16.105 -6.271 1.00 0.00 C ATOM 362 C LYS A 25 1.350 -17.278 -7.033 1.00 0.00 C ATOM 363 O LYS A 25 1.929 -17.776 -7.996 1.00 0.00 O ATOM 364 CB LYS A 25 2.500 -16.646 -4.930 1.00 0.00 C ATOM 365 CG LYS A 25 3.125 -15.584 -4.025 1.00 0.00 C ATOM 366 CD LYS A 25 3.524 -16.241 -2.699 1.00 0.00 C ATOM 367 CE LYS A 25 3.886 -15.196 -1.638 1.00 0.00 C ATOM 368 NZ LYS A 25 3.918 -15.797 -0.295 1.00 0.00 N ATOM 0 H LYS A 25 0.873 -14.730 -5.129 1.00 0.00 H new ATOM 0 HA LYS A 25 2.817 -15.680 -6.830 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.674 -17.119 -4.399 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.240 -17.422 -5.125 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.998 -15.144 -4.506 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.417 -14.775 -3.848 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.702 -16.859 -2.337 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.374 -16.904 -2.862 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.858 -14.760 -1.869 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.159 -14.384 -1.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.065 -15.052 0.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.016 -16.280 -0.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.696 -16.485 -0.241 1.00 0.00 H new ATOM 382 N ASN A 26 0.165 -17.714 -6.574 1.00 0.00 N ATOM 383 CA ASN A 26 -0.572 -18.856 -7.102 1.00 0.00 C ATOM 384 C ASN A 26 -1.022 -18.593 -8.543 1.00 0.00 C ATOM 385 O ASN A 26 -0.814 -19.434 -9.417 1.00 0.00 O ATOM 386 CB ASN A 26 -1.775 -19.161 -6.193 1.00 0.00 C ATOM 387 CG ASN A 26 -2.383 -20.528 -6.512 1.00 0.00 C ATOM 388 OD1 ASN A 26 -2.053 -21.520 -5.866 1.00 0.00 O ATOM 389 ND2 ASN A 26 -3.265 -20.587 -7.515 1.00 0.00 N ATOM 0 H ASN A 26 -0.316 -17.260 -5.798 1.00 0.00 H new ATOM 0 HA ASN A 26 0.084 -19.726 -7.117 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.460 -19.136 -5.150 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.532 -18.387 -6.317 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.690 -21.479 -7.768 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.513 -19.740 -8.027 1.00 0.00 H new ATOM 396 N ALA A 27 -1.615 -17.412 -8.781 1.00 0.00 N ATOM 397 CA ALA A 27 -1.968 -16.893 -10.098 1.00 0.00 C ATOM 398 C ALA A 27 -0.779 -16.937 -11.069 1.00 0.00 C ATOM 399 O ALA A 27 -0.973 -17.124 -12.270 1.00 0.00 O ATOM 400 CB ALA A 27 -2.457 -15.447 -9.955 1.00 0.00 C ATOM 0 H ALA A 27 -1.868 -16.773 -8.027 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.756 -17.524 -10.509 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.722 -15.054 -10.936 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.332 -15.421 -9.305 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.665 -14.836 -9.521 1.00 0.00 H new ATOM 406 N GLY A 28 0.442 -16.753 -10.542 1.00 0.00 N ATOM 407 CA GLY A 28 1.689 -16.750 -11.288 1.00 0.00 C ATOM 408 C GLY A 28 2.087 -15.356 -11.784 1.00 0.00 C ATOM 409 O GLY A 28 3.045 -15.252 -12.549 1.00 0.00 O ATOM 0 H GLY A 28 0.582 -16.597 -9.544 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.485 -17.146 -10.657 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.597 -17.421 -12.142 1.00 0.00 H new ATOM 413 N HIS A 29 1.396 -14.292 -11.337 1.00 0.00 N ATOM 414 CA HIS A 29 1.770 -12.902 -11.574 1.00 0.00 C ATOM 415 C HIS A 29 3.201 -12.672 -11.070 1.00 0.00 C ATOM 416 O HIS A 29 4.113 -12.465 -11.870 1.00 0.00 O ATOM 417 CB HIS A 29 0.776 -11.972 -10.848 1.00 0.00 C ATOM 418 CG HIS A 29 -0.605 -11.942 -11.449 1.00 0.00 C ATOM 419 ND1 HIS A 29 -0.804 -11.653 -12.799 1.00 0.00 N ATOM 420 CD2 HIS A 29 -1.823 -12.134 -10.852 1.00 0.00 C ATOM 421 CE1 HIS A 29 -2.129 -11.678 -12.960 1.00 0.00 C ATOM 422 NE2 HIS A 29 -2.786 -11.957 -11.822 1.00 0.00 N ATOM 0 H HIS A 29 0.542 -14.387 -10.788 1.00 0.00 H new ATOM 0 HA HIS A 29 1.735 -12.680 -12.641 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.699 -12.286 -9.807 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.180 -10.960 -10.847 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.996 -12.379 -9.814 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -2.620 -11.494 -13.904 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.796 -12.024 -11.700 1.00 0.00 H new ATOM 430 N ASN A 30 3.359 -12.749 -9.741 1.00 0.00 N ATOM 431 CA ASN A 30 4.581 -12.681 -8.947 1.00 0.00 C ATOM 432 C ASN A 30 4.142 -12.480 -7.493 1.00 0.00 C ATOM 433 O ASN A 30 4.366 -13.332 -6.634 1.00 0.00 O ATOM 434 CB ASN A 30 5.536 -11.557 -9.407 1.00 0.00 C ATOM 435 CG ASN A 30 6.717 -11.387 -8.444 1.00 0.00 C ATOM 436 OD1 ASN A 30 7.681 -12.147 -8.502 1.00 0.00 O ATOM 437 ND2 ASN A 30 6.637 -10.402 -7.543 1.00 0.00 N ATOM 0 H ASN A 30 2.545 -12.873 -9.139 1.00 0.00 H new ATOM 0 HA ASN A 30 5.154 -13.600 -9.068 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.910 -11.783 -10.405 1.00 0.00 H new ATOM 0 HB3 ASN A 30 4.986 -10.619 -9.478 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.393 -10.261 -6.873 1.00 0.00 H new ATOM 0 HD22 ASN A 30 5.820 -9.791 -7.526 1.00 0.00 H new ATOM 444 N GLY A 31 3.513 -11.328 -7.246 1.00 0.00 N ATOM 445 CA GLY A 31 3.025 -10.884 -5.959 1.00 0.00 C ATOM 446 C GLY A 31 2.236 -9.588 -6.132 1.00 0.00 C ATOM 447 O GLY A 31 1.974 -9.154 -7.255 1.00 0.00 O ATOM 0 H GLY A 31 3.326 -10.651 -7.986 1.00 0.00 H new ATOM 0 HA2 GLY A 31 2.391 -11.651 -5.514 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.860 -10.725 -5.277 1.00 0.00 H new ATOM 451 N GLY A 32 1.853 -8.977 -5.007 1.00 0.00 N ATOM 452 CA GLY A 32 0.943 -7.844 -4.967 1.00 0.00 C ATOM 453 C GLY A 32 1.533 -6.627 -4.258 1.00 0.00 C ATOM 454 O GLY A 32 2.491 -6.724 -3.490 1.00 0.00 O ATOM 0 H GLY A 32 2.177 -9.267 -4.084 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.672 -7.567 -5.986 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.024 -8.141 -4.462 1.00 0.00 H new ATOM 458 N THR A 33 0.909 -5.474 -4.531 1.00 0.00 N ATOM 459 CA THR A 33 1.146 -4.174 -3.912 1.00 0.00 C ATOM 460 C THR A 33 -0.166 -3.369 -3.972 1.00 0.00 C ATOM 461 O THR A 33 -0.895 -3.447 -4.963 1.00 0.00 O ATOM 462 CB THR A 33 2.317 -3.454 -4.622 1.00 0.00 C ATOM 463 OG1 THR A 33 3.543 -4.056 -4.252 1.00 0.00 O ATOM 464 CG2 THR A 33 2.388 -1.960 -4.269 1.00 0.00 C ATOM 0 H THR A 33 0.176 -5.427 -5.239 1.00 0.00 H new ATOM 0 HA THR A 33 1.437 -4.284 -2.867 1.00 0.00 H new ATOM 0 HB THR A 33 2.141 -3.546 -5.694 1.00 0.00 H new ATOM 0 HG1 THR A 33 3.367 -4.921 -3.827 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.227 -1.502 -4.793 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.461 -1.471 -4.569 1.00 0.00 H new ATOM 0 HG23 THR A 33 2.526 -1.846 -3.194 1.00 0.00 H new ATOM 472 N CYS A 34 -0.458 -2.587 -2.916 1.00 0.00 N ATOM 473 CA CYS A 34 -1.622 -1.700 -2.844 1.00 0.00 C ATOM 474 C CYS A 34 -1.316 -0.324 -3.463 1.00 0.00 C ATOM 475 O CYS A 34 -0.272 0.263 -3.173 1.00 0.00 O ATOM 476 CB CYS A 34 -2.169 -1.447 -1.422 1.00 0.00 C ATOM 477 SG CYS A 34 -2.394 -2.680 -0.115 1.00 0.00 S ATOM 0 H CYS A 34 0.122 -2.557 -2.077 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.385 -2.240 -3.405 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.521 -0.683 -0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.149 -0.991 -1.564 1.00 0.00 H new ATOM 482 N MET A 35 -2.283 0.184 -4.246 1.00 0.00 N ATOM 483 CA MET A 35 -2.406 1.511 -4.863 1.00 0.00 C ATOM 484 C MET A 35 -3.474 1.437 -5.979 1.00 0.00 C ATOM 485 O MET A 35 -3.511 0.434 -6.691 1.00 0.00 O ATOM 486 CB MET A 35 -1.060 2.035 -5.414 1.00 0.00 C ATOM 487 CG MET A 35 -0.392 1.074 -6.418 1.00 0.00 C ATOM 488 SD MET A 35 1.278 1.513 -6.982 1.00 0.00 S ATOM 489 CE MET A 35 0.953 3.114 -7.766 1.00 0.00 C ATOM 0 H MET A 35 -3.088 -0.394 -4.488 1.00 0.00 H new ATOM 0 HA MET A 35 -2.713 2.224 -4.097 1.00 0.00 H new ATOM 0 HB2 MET A 35 -1.224 2.997 -5.898 1.00 0.00 H new ATOM 0 HB3 MET A 35 -0.379 2.210 -4.581 1.00 0.00 H new ATOM 0 HG2 MET A 35 -0.348 0.084 -5.964 1.00 0.00 H new ATOM 0 HG3 MET A 35 -1.037 0.995 -7.293 1.00 0.00 H new ATOM 0 HE1 MET A 35 1.859 3.469 -8.257 1.00 0.00 H new ATOM 0 HE2 MET A 35 0.159 3.003 -8.505 1.00 0.00 H new ATOM 0 HE3 MET A 35 0.645 3.834 -7.008 1.00 0.00 H new ATOM 499 N PHE A 36 -4.350 2.440 -6.202 1.00 0.00 N ATOM 500 CA PHE A 36 -4.582 3.685 -5.462 1.00 0.00 C ATOM 501 C PHE A 36 -5.745 3.595 -4.446 1.00 0.00 C ATOM 502 O PHE A 36 -5.957 4.563 -3.719 1.00 0.00 O ATOM 503 CB PHE A 36 -4.806 4.839 -6.461 1.00 0.00 C ATOM 504 CG PHE A 36 -3.641 5.072 -7.413 1.00 0.00 C ATOM 505 CD1 PHE A 36 -2.434 5.623 -6.924 1.00 0.00 C ATOM 506 CD2 PHE A 36 -3.738 4.704 -8.775 1.00 0.00 C ATOM 507 CE1 PHE A 36 -1.343 5.830 -7.794 1.00 0.00 C ATOM 508 CE2 PHE A 36 -2.643 4.902 -9.643 1.00 0.00 C ATOM 509 CZ PHE A 36 -1.447 5.469 -9.154 1.00 0.00 C ATOM 0 H PHE A 36 -4.982 2.383 -7.000 1.00 0.00 H new ATOM 0 HA PHE A 36 -3.691 3.877 -4.865 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.702 4.631 -7.045 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -4.995 5.756 -5.903 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -2.347 5.886 -5.880 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -4.652 4.270 -9.152 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -0.428 6.265 -7.419 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -2.721 4.619 -10.682 1.00 0.00 H new ATOM 0 HZ PHE A 36 -0.612 5.627 -9.820 1.00 0.00 H new ATOM 519 N PHE A 37 -6.472 2.463 -4.369 1.00 0.00 N ATOM 520 CA PHE A 37 -7.236 2.000 -3.196 1.00 0.00 C ATOM 521 C PHE A 37 -7.649 0.520 -3.352 1.00 0.00 C ATOM 522 O PHE A 37 -8.734 0.109 -2.942 1.00 0.00 O ATOM 523 CB PHE A 37 -8.408 2.938 -2.808 1.00 0.00 C ATOM 524 CG PHE A 37 -8.491 3.229 -1.311 1.00 0.00 C ATOM 525 CD1 PHE A 37 -8.848 2.206 -0.401 1.00 0.00 C ATOM 526 CD2 PHE A 37 -8.178 4.517 -0.816 1.00 0.00 C ATOM 527 CE1 PHE A 37 -8.917 2.473 0.983 1.00 0.00 C ATOM 528 CE2 PHE A 37 -8.272 4.790 0.566 1.00 0.00 C ATOM 529 CZ PHE A 37 -8.636 3.768 1.466 1.00 0.00 C ATOM 0 H PHE A 37 -6.545 1.819 -5.157 1.00 0.00 H new ATOM 0 HA PHE A 37 -6.566 2.052 -2.338 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -8.302 3.880 -3.347 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -9.346 2.488 -3.134 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -9.069 1.215 -0.768 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -7.866 5.294 -1.498 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -9.185 1.686 1.672 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -8.065 5.784 0.934 1.00 0.00 H new ATOM 0 HZ PHE A 37 -8.700 3.976 2.524 1.00 0.00 H new ATOM 539 N LYS A 38 -6.762 -0.274 -3.966 1.00 0.00 N ATOM 540 CA LYS A 38 -6.918 -1.671 -4.359 1.00 0.00 C ATOM 541 C LYS A 38 -5.531 -2.320 -4.392 1.00 0.00 C ATOM 542 O LYS A 38 -4.531 -1.618 -4.528 1.00 0.00 O ATOM 543 CB LYS A 38 -7.500 -1.728 -5.779 1.00 0.00 C ATOM 544 CG LYS A 38 -8.920 -1.157 -5.844 1.00 0.00 C ATOM 545 CD LYS A 38 -9.471 -1.265 -7.266 1.00 0.00 C ATOM 546 CE LYS A 38 -10.986 -1.034 -7.278 1.00 0.00 C ATOM 547 NZ LYS A 38 -11.525 -1.117 -8.643 1.00 0.00 N ATOM 0 H LYS A 38 -5.840 0.080 -4.220 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.575 -2.185 -3.657 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.854 -1.170 -6.457 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -7.509 -2.762 -6.125 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.568 -1.697 -5.154 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.915 -0.114 -5.527 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.981 -0.533 -7.908 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -9.245 -2.250 -7.675 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.475 -1.775 -6.645 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.211 -0.055 -6.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -12.545 -1.313 -8.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -11.366 -0.215 -9.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -11.046 -1.882 -9.160 1.00 0.00 H new ATOM 561 N CYS A 39 -5.471 -3.658 -4.332 1.00 0.00 N ATOM 562 CA CYS A 39 -4.245 -4.412 -4.555 1.00 0.00 C ATOM 563 C CYS A 39 -4.167 -4.823 -6.019 1.00 0.00 C ATOM 564 O CYS A 39 -5.070 -5.491 -6.519 1.00 0.00 O ATOM 565 CB CYS A 39 -4.158 -5.668 -3.688 1.00 0.00 C ATOM 566 SG CYS A 39 -2.491 -6.374 -3.688 1.00 0.00 S ATOM 0 H CYS A 39 -6.280 -4.244 -4.126 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.414 -3.762 -4.282 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.449 -5.425 -2.666 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.867 -6.411 -4.053 1.00 0.00 H new ATOM 571 N LYS A 40 -3.060 -4.476 -6.678 1.00 0.00 N ATOM 572 CA LYS A 40 -2.739 -4.894 -8.033 1.00 0.00 C ATOM 573 C LYS A 40 -1.441 -5.705 -8.016 1.00 0.00 C ATOM 574 O LYS A 40 -0.612 -5.560 -7.117 1.00 0.00 O ATOM 575 CB LYS A 40 -2.641 -3.662 -8.948 1.00 0.00 C ATOM 576 CG LYS A 40 -3.945 -2.845 -9.017 1.00 0.00 C ATOM 577 CD LYS A 40 -5.101 -3.646 -9.635 1.00 0.00 C ATOM 578 CE LYS A 40 -6.384 -2.811 -9.719 1.00 0.00 C ATOM 579 NZ LYS A 40 -7.510 -3.628 -10.196 1.00 0.00 N ATOM 0 H LYS A 40 -2.344 -3.878 -6.266 1.00 0.00 H new ATOM 0 HA LYS A 40 -3.528 -5.532 -8.431 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -1.836 -3.018 -8.593 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.370 -3.986 -9.953 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -4.224 -2.524 -8.013 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.776 -1.943 -9.605 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.819 -3.982 -10.633 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.286 -4.539 -9.038 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.619 -2.398 -8.738 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -6.231 -1.967 -10.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.378 -3.056 -10.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.313 -3.960 -11.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -7.636 -4.447 -9.567 1.00 0.00 H new ATOM 593 N CYS A 41 -1.291 -6.579 -9.018 1.00 0.00 N ATOM 594 CA CYS A 41 -0.191 -7.527 -9.143 1.00 0.00 C ATOM 595 C CYS A 41 0.432 -7.446 -10.539 1.00 0.00 C ATOM 596 O CYS A 41 -0.015 -6.682 -11.396 1.00 0.00 O ATOM 597 CB CYS A 41 -0.710 -8.941 -8.834 1.00 0.00 C ATOM 598 SG CYS A 41 -1.393 -9.156 -7.166 1.00 0.00 S ATOM 0 H CYS A 41 -1.958 -6.643 -9.787 1.00 0.00 H new ATOM 0 HA CYS A 41 0.593 -7.280 -8.428 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.480 -9.197 -9.562 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.106 -9.650 -8.971 1.00 0.00 H new ATOM 603 N ALA A 42 1.484 -8.248 -10.751 1.00 0.00 N ATOM 604 CA ALA A 42 2.268 -8.306 -11.977 1.00 0.00 C ATOM 605 C ALA A 42 1.522 -9.103 -13.059 1.00 0.00 C ATOM 606 O ALA A 42 1.989 -10.160 -13.482 1.00 0.00 O ATOM 607 CB ALA A 42 3.645 -8.897 -11.646 1.00 0.00 C ATOM 608 OXT ALA A 42 0.352 -8.557 -13.501 1.00 0.00 O ATOM 0 H ALA A 42 1.820 -8.898 -10.040 1.00 0.00 H new ATOM 0 HA ALA A 42 2.414 -7.306 -12.386 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.247 -8.948 -12.553 1.00 0.00 H new ATOM 0 HB2 ALA A 42 4.146 -8.264 -10.914 1.00 0.00 H new ATOM 0 HB3 ALA A 42 3.522 -9.899 -11.236 1.00 0.00 H new TER 614 ALA A 42 CONECT 67 345 CONECT 162 477 CONECT 306 566 CONECT 345 67 CONECT 355 598 CONECT 477 162 CONECT 566 306 CONECT 598 355 END