USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 267 hydrogens (0 hets) HEADER TOXIN 16-APR-02 1J5J TITLE SOLUTION STRUCTURE OF HERG-SPECIFIC SCORPION TOXIN BEKM-1 COMPND MOL_ID: 1; COMPND 2 MOLECULE: BEKM-1 TOXIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: MESOBUTHUS EUPEUS; SOURCE 3 ORGANISM_COMMON: LESSER ASIAN SCORPION; SOURCE 4 ORGANISM_TAXID: 34648; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HB101; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PEZZ18 KEYWDS ALPHA-BETA MOTIF, CYSTEINE-KNOT MOTIF, TOXIN EXPDTA SOLUTION NMR AUTHOR Y.V.KOROLOKOVA,E.V.BOCHAROV,K.ANGELO,I.V.MASLENNIKOV, AUTHOR 2 O.V.GRINENKO,A.V.LIPKIN,E.D.NOSIREVA,K.A.PLUZHNIKOV,S.- AUTHOR 3 P.OLESEN,A.S.ARSENIEV,E.V.GRISHIN REVDAT 2 24-FEB-09 1J5J 1 VERSN REVDAT 1 20-NOV-02 1J5J 0 JRNL AUTH Y.V.KOROLKOVA,E.V.BOCHAROV,K.ANGELO, JRNL AUTH 2 I.V.MASLENNIKOV,O.V.GRINENKO,A.V.LIPKIN, JRNL AUTH 3 E.D.NOSYREVA,K.A.PLUZHNIKOV,S.P.OLESEN, JRNL AUTH 4 A.S.ARSENIEV,E.V.GRISHIN JRNL TITL NEW BINDING SITE ON COMMON MOLECULAR SCAFFOLD JRNL TITL 2 PROVIDES HERG CHANNEL SPECIFICITY OF SCORPION JRNL TITL 3 TOXIN BEKM-1. JRNL REF J.BIOL.CHEM. V. 277 43104 2002 JRNL REFN ISSN 0021-9258 JRNL PMID 12151390 JRNL DOI 10.1074/JBC.M204083200 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH Y.V.KOROLKOVA,S.A.KOZLOV,A.V.LIPKIN,K.A.PLUZHNIKOV, REMARK 1 AUTH 2 J.K.HADLEY,A.K.FILIPPOV,D.A.BROWN,K.ANGELO, REMARK 1 AUTH 3 D.STROBEK,T.JESPERSEN,S.P.OLESEN,B.S.JENSEN, REMARK 1 AUTH 4 E.V.GRISHIN REMARK 1 TITL AN ERG CHANNEL INHIBITOR FROM THE SCORPION BUTHUS REMARK 1 TITL 2 EUPEUS REMARK 1 REF J.BIOL.CHEM. V. 276 9868 2001 REMARK 1 REFN ISSN 0021-9258 REMARK 1 DOI 10.1074/JBC.M005973200 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : FANTOM 4 REMARK 3 AUTHORS : SCHAUMANN REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL REMARK 3 OF 653 RESTRAINTS: 326/67 ARE NOE-DERIVED UPPER/LOWER DISTANCE REMARK 3 CONSTRAINTS, 68/46 BACKBONE/SIDECHAIN DIHEDRAL ANGLE REMARK 3 RESTRAINTS, 64/64 UPPER/LOWER DISTANCE RESTRAINTS FROM 23 (18 REMARK 3 BB-BB, 5 BB-SC) HYDROGEN BONDS, 9/9 UPPER/LOWER DISTANCE REMARK 3 RESTRAINTS FROM 3 SS-BONDS. REMARK 4 REMARK 4 1J5J COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 06-MAY-02. REMARK 100 THE RCSB ID CODE IS RCSB001638. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303 REMARK 210 PH : 3.5 REMARK 210 IONIC STRENGTH : 0 REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 1 MM BEKM-1, 90% H2O, 10% REMARK 210 D2O; 1 MM BEKM-1, 99.9% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : DQF-COSY, 2D TOCSY, 2D NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : UNITY REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : VNMR 5.3B, XEASY 1.2.11, REMARK 210 DYANA 1.5 REMARK 210 METHOD USED : SIMULATED ANNEALING COMBINED REMARK 210 WITH TORSION ANGLE DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR TECHNIQUES. 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 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 5184 RELATED DB: BMRB REMARK 900 PROTON CHEMICAL SHIFTS AND COUPLING CONSTANTS OF BEKM-1 REMARK 900 RELATED ID: 1LGL RELATED DB: PDB REMARK 900 PDB-ID 1LGL REPRESENTS THE ENSEMBLE. DBREF 1J5J A 1 36 UNP Q9BKB7 SEKM_BUTEU 22 57 SEQRES 1 A 36 ARG PRO THR ASP ILE LYS CYS SER GLU SER TYR GLN CYS SEQRES 2 A 36 PHE PRO VAL CYS LYS SER ARG PHE GLY LYS THR ASN GLY SEQRES 3 A 36 ARG CYS VAL ASN GLY PHE CYS ASP CYS PHE HELIX 1 1 GLU A 9 GLN A 12 5 4 HELIX 2 2 CYS A 13 PHE A 21 1 9 SHEET 1 A 3 PRO A 2 LYS A 6 0 SHEET 2 A 3 PHE A 32 PHE A 36 -1 N CYS A 33 O ILE A 5 SHEET 3 A 3 ASN A 25 VAL A 29 -1 O ASN A 25 N PHE A 36 SSBOND *** CYS A 7 CYS A 28 1555 1555 2.16 SSBOND *** CYS A 13 CYS A 33 1555 1555 2.17 SSBOND *** CYS A 17 CYS A 35 1555 1555 1.95 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 8 SER OG : rot -166:sc= 0.95 USER MOD Set 1.2: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 12 GLN : amide:sc= 1.85 K(o=2.8,f=-6.4!) USER MOD Single : A 1 ARG N :NH3+ -127:sc= 0.853 (180deg=-0.418) USER MOD Single : A 3 THR OG1 : rot -62:sc= 1.03 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 170:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 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 180:sc= 0.0457 USER MOD Single : A 25 ASN : amide:sc= -0.153 K(o=-0.15,f=-4!) USER MOD Single : A 30 ASN : amide:sc=-0.00935 K(o=-0.0093,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.799 5.389 -2.136 1.00 0.00 N ATOM 2 CA ARG A 1 -7.197 4.775 -3.391 1.00 0.00 C ATOM 3 C ARG A 1 -6.478 3.437 -3.580 1.00 0.00 C ATOM 4 O ARG A 1 -5.411 3.216 -3.010 1.00 0.00 O ATOM 5 CB ARG A 1 -6.878 5.688 -4.576 1.00 0.00 C ATOM 6 CG ARG A 1 -7.783 6.922 -4.577 1.00 0.00 C ATOM 7 CD ARG A 1 -7.523 7.792 -5.808 1.00 0.00 C ATOM 8 NE ARG A 1 -8.415 8.973 -5.791 1.00 0.00 N ATOM 9 CZ ARG A 1 -8.423 9.923 -6.736 1.00 0.00 C ATOM 10 NH1 ARG A 1 -7.589 9.835 -7.781 1.00 0.00 N ATOM 11 NH2 ARG A 1 -9.267 10.959 -6.637 1.00 0.00 N ATOM 0 H1 ARG A 1 -7.646 5.626 -1.581 1.00 0.00 H new ATOM 0 H2 ARG A 1 -6.207 4.725 -1.597 1.00 0.00 H new ATOM 0 H3 ARG A 1 -6.258 6.256 -2.330 1.00 0.00 H new ATOM 0 HA ARG A 1 -8.274 4.611 -3.352 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -5.834 5.998 -4.530 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -7.006 5.138 -5.508 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -8.828 6.611 -4.561 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -7.610 7.505 -3.672 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.481 8.113 -5.823 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -7.691 7.212 -6.715 1.00 0.00 H new ATOM 0 HE ARG A 1 -9.065 9.070 -5.011 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -6.948 9.045 -7.857 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -7.595 10.558 -8.500 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -9.903 11.024 -5.842 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -9.273 11.682 -7.356 1.00 0.00 H new ATOM 27 N PRO A 2 -7.109 2.557 -4.402 1.00 0.00 N ATOM 28 CA PRO A 2 -6.428 1.371 -4.893 1.00 0.00 C ATOM 29 C PRO A 2 -5.425 1.730 -5.991 1.00 0.00 C ATOM 30 O PRO A 2 -5.588 2.735 -6.682 1.00 0.00 O ATOM 31 CB PRO A 2 -7.538 0.452 -5.379 1.00 0.00 C ATOM 32 CG PRO A 2 -8.758 1.338 -5.573 1.00 0.00 C ATOM 33 CD PRO A 2 -8.484 2.666 -4.884 1.00 0.00 C ATOM 0 HA PRO A 2 -5.831 0.880 -4.124 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.259 -0.038 -6.312 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.739 -0.336 -4.653 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.953 1.492 -6.634 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.645 0.865 -5.151 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.596 3.501 -5.575 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.179 2.837 -4.062 1.00 0.00 H new ATOM 41 N THR A 3 -4.409 0.890 -6.118 1.00 0.00 N ATOM 42 CA THR A 3 -3.393 1.092 -7.137 1.00 0.00 C ATOM 43 C THR A 3 -3.161 -0.201 -7.921 1.00 0.00 C ATOM 44 O THR A 3 -3.995 -1.105 -7.898 1.00 0.00 O ATOM 45 CB THR A 3 -2.133 1.621 -6.450 1.00 0.00 C ATOM 46 OG1 THR A 3 -1.569 0.470 -5.826 1.00 0.00 O ATOM 47 CG2 THR A 3 -2.450 2.559 -5.284 1.00 0.00 C ATOM 0 H THR A 3 -4.267 0.067 -5.532 1.00 0.00 H new ATOM 0 HA THR A 3 -3.712 1.829 -7.874 1.00 0.00 H new ATOM 0 HB THR A 3 -1.516 2.146 -7.179 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.197 0.117 -5.162 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.520 2.905 -4.832 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.017 3.415 -5.650 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.039 2.026 -4.538 1.00 0.00 H new ATOM 55 N ASP A 4 -2.022 -0.248 -8.598 1.00 0.00 N ATOM 56 CA ASP A 4 -1.646 -1.435 -9.348 1.00 0.00 C ATOM 57 C ASP A 4 -0.304 -1.955 -8.831 1.00 0.00 C ATOM 58 O ASP A 4 0.349 -2.763 -9.490 1.00 0.00 O ATOM 59 CB ASP A 4 -1.490 -1.119 -10.837 1.00 0.00 C ATOM 60 CG ASP A 4 -0.355 -0.151 -11.176 1.00 0.00 C ATOM 61 OD1 ASP A 4 0.192 0.527 -10.293 1.00 0.00 O ATOM 62 OD2 ASP A 4 -0.030 -0.106 -12.424 1.00 0.00 O ATOM 0 H ASP A 4 -1.348 0.516 -8.643 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.432 -2.179 -9.218 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.325 -2.052 -11.376 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.427 -0.700 -11.204 1.00 0.00 H new ATOM 68 N ILE A 5 0.069 -1.471 -7.655 1.00 0.00 N ATOM 69 CA ILE A 5 1.318 -1.884 -7.038 1.00 0.00 C ATOM 70 C ILE A 5 1.145 -3.276 -6.428 1.00 0.00 C ATOM 71 O ILE A 5 0.431 -3.441 -5.440 1.00 0.00 O ATOM 72 CB ILE A 5 1.796 -0.830 -6.037 1.00 0.00 C ATOM 73 CG1 ILE A 5 2.014 0.520 -6.724 1.00 0.00 C ATOM 74 CG2 ILE A 5 3.046 -1.304 -5.295 1.00 0.00 C ATOM 75 CD1 ILE A 5 2.014 1.661 -5.705 1.00 0.00 C ATOM 0 H ILE A 5 -0.472 -0.797 -7.113 1.00 0.00 H new ATOM 0 HA ILE A 5 2.106 -1.959 -7.788 1.00 0.00 H new ATOM 0 HB ILE A 5 1.014 -0.689 -5.291 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.962 0.509 -7.263 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.230 0.687 -7.462 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.364 -0.536 -4.590 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.821 -2.223 -4.753 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.845 -1.492 -6.012 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.171 2.609 -6.220 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.056 1.685 -5.185 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.815 1.504 -4.983 1.00 0.00 H new ATOM 87 N LYS A 6 1.810 -4.243 -7.043 1.00 0.00 N ATOM 88 CA LYS A 6 1.587 -5.639 -6.703 1.00 0.00 C ATOM 89 C LYS A 6 2.209 -5.931 -5.336 1.00 0.00 C ATOM 90 O LYS A 6 3.260 -5.389 -4.999 1.00 0.00 O ATOM 91 CB LYS A 6 2.098 -6.550 -7.820 1.00 0.00 C ATOM 92 CG LYS A 6 1.639 -7.993 -7.602 1.00 0.00 C ATOM 93 CD LYS A 6 2.034 -8.879 -8.785 1.00 0.00 C ATOM 94 CE LYS A 6 1.573 -10.322 -8.570 1.00 0.00 C ATOM 95 NZ LYS A 6 1.958 -11.168 -9.721 1.00 0.00 N ATOM 0 H LYS A 6 2.503 -4.088 -7.775 1.00 0.00 H new ATOM 0 HA LYS A 6 0.520 -5.846 -6.619 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.735 -6.190 -8.783 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.187 -6.512 -7.856 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.082 -8.385 -6.686 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.557 -8.018 -7.469 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.593 -8.486 -9.701 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.116 -8.855 -8.916 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.015 -10.719 -7.656 1.00 0.00 H new ATOM 0 HE3 LYS A 6 0.491 -10.348 -8.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 1.637 -12.144 -9.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.516 -10.798 -10.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.992 -11.157 -9.829 1.00 0.00 H new ATOM 109 N CYS A 7 1.532 -6.787 -4.585 1.00 0.00 N ATOM 110 CA CYS A 7 1.986 -7.130 -3.247 1.00 0.00 C ATOM 111 C CYS A 7 1.404 -8.497 -2.879 1.00 0.00 C ATOM 112 O CYS A 7 0.367 -8.896 -3.404 1.00 0.00 O ATOM 113 CB CYS A 7 1.606 -6.055 -2.228 1.00 0.00 C ATOM 114 SG CYS A 7 -0.140 -5.513 -2.299 1.00 0.00 S ATOM 0 H CYS A 7 0.673 -7.253 -4.877 1.00 0.00 H new ATOM 0 HA CYS A 7 3.075 -7.183 -3.231 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.814 -6.433 -1.227 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.248 -5.187 -2.380 1.00 0.00 H new ATOM 119 N SER A 8 2.100 -9.177 -1.979 1.00 0.00 N ATOM 120 CA SER A 8 1.576 -10.402 -1.399 1.00 0.00 C ATOM 121 C SER A 8 0.940 -10.108 -0.039 1.00 0.00 C ATOM 122 O SER A 8 0.031 -10.816 0.390 1.00 0.00 O ATOM 123 CB SER A 8 2.677 -11.456 -1.253 1.00 0.00 C ATOM 124 OG SER A 8 3.680 -11.055 -0.323 1.00 0.00 O ATOM 0 H SER A 8 3.021 -8.903 -1.638 1.00 0.00 H new ATOM 0 HA SER A 8 0.815 -10.800 -2.070 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.236 -12.398 -0.927 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.136 -11.638 -2.225 1.00 0.00 H new ATOM 0 HG SER A 8 4.465 -11.634 -0.418 1.00 0.00 H new ATOM 130 N GLU A 9 1.443 -9.062 0.600 1.00 0.00 N ATOM 131 CA GLU A 9 1.172 -8.846 2.011 1.00 0.00 C ATOM 132 C GLU A 9 1.169 -7.349 2.328 1.00 0.00 C ATOM 133 O GLU A 9 1.684 -6.546 1.552 1.00 0.00 O ATOM 134 CB GLU A 9 2.185 -9.590 2.885 1.00 0.00 C ATOM 135 CG GLU A 9 1.922 -11.097 2.867 1.00 0.00 C ATOM 136 CD GLU A 9 2.808 -11.819 3.883 1.00 0.00 C ATOM 137 OE1 GLU A 9 3.807 -12.445 3.501 1.00 0.00 O ATOM 138 OE2 GLU A 9 2.425 -11.715 5.111 1.00 0.00 O ATOM 0 H GLU A 9 2.037 -8.355 0.167 1.00 0.00 H new ATOM 0 HA GLU A 9 0.184 -9.247 2.236 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.195 -9.389 2.528 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.129 -9.220 3.909 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.873 -11.290 3.092 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.112 -11.491 1.869 1.00 0.00 H new ATOM 146 N SER A 10 0.583 -7.019 3.469 1.00 0.00 N ATOM 147 CA SER A 10 0.162 -5.653 3.728 1.00 0.00 C ATOM 148 C SER A 10 1.360 -4.810 4.167 1.00 0.00 C ATOM 149 O SER A 10 1.420 -3.615 3.882 1.00 0.00 O ATOM 150 CB SER A 10 -0.938 -5.607 4.790 1.00 0.00 C ATOM 151 OG SER A 10 -2.129 -6.257 4.355 1.00 0.00 O ATOM 0 H SER A 10 0.390 -7.675 4.226 1.00 0.00 H new ATOM 0 HA SER A 10 -0.245 -5.240 2.805 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.580 -6.081 5.704 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.161 -4.569 5.036 1.00 0.00 H new ATOM 0 HG SER A 10 -2.746 -6.349 5.111 1.00 0.00 H new ATOM 157 N TYR A 11 2.285 -5.465 4.853 1.00 0.00 N ATOM 158 CA TYR A 11 3.439 -4.774 5.404 1.00 0.00 C ATOM 159 C TYR A 11 4.387 -4.322 4.293 1.00 0.00 C ATOM 160 O TYR A 11 5.293 -3.524 4.532 1.00 0.00 O ATOM 161 CB TYR A 11 4.158 -5.794 6.289 1.00 0.00 C ATOM 162 CG TYR A 11 4.997 -6.810 5.511 1.00 0.00 C ATOM 163 CD1 TYR A 11 6.273 -6.482 5.101 1.00 0.00 C ATOM 164 CD2 TYR A 11 4.478 -8.055 5.221 1.00 0.00 C ATOM 165 CE1 TYR A 11 7.063 -7.437 4.370 1.00 0.00 C ATOM 166 CE2 TYR A 11 5.269 -9.012 4.489 1.00 0.00 C ATOM 167 CZ TYR A 11 6.522 -8.655 4.100 1.00 0.00 C ATOM 168 OH TYR A 11 7.268 -9.558 3.408 1.00 0.00 O ATOM 0 H TYR A 11 2.259 -6.467 5.040 1.00 0.00 H new ATOM 0 HA TYR A 11 3.129 -3.887 5.956 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.805 -5.262 6.987 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.418 -6.329 6.884 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.679 -5.508 5.329 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.480 -8.312 5.542 1.00 0.00 H new ATOM 0 HE1 TYR A 11 8.063 -7.192 4.043 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.876 -9.990 4.255 1.00 0.00 H new ATOM 0 HH TYR A 11 6.754 -10.384 3.289 1.00 0.00 H new ATOM 178 N GLN A 12 4.148 -4.850 3.102 1.00 0.00 N ATOM 179 CA GLN A 12 4.884 -4.412 1.927 1.00 0.00 C ATOM 180 C GLN A 12 4.398 -3.033 1.479 1.00 0.00 C ATOM 181 O GLN A 12 5.180 -2.225 0.983 1.00 0.00 O ATOM 182 CB GLN A 12 4.763 -5.432 0.793 1.00 0.00 C ATOM 183 CG GLN A 12 5.357 -6.781 1.203 1.00 0.00 C ATOM 184 CD GLN A 12 4.857 -7.901 0.287 1.00 0.00 C ATOM 185 OE1 GLN A 12 4.117 -7.681 -0.659 1.00 0.00 O ATOM 186 NE2 GLN A 12 5.301 -9.109 0.618 1.00 0.00 N ATOM 0 H GLN A 12 3.455 -5.577 2.925 1.00 0.00 H new ATOM 0 HA GLN A 12 5.939 -4.335 2.191 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.714 -5.559 0.524 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.277 -5.059 -0.093 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.445 -6.731 1.162 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.087 -7.003 2.235 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.918 -9.223 1.422 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.025 -9.922 0.068 1.00 0.00 H new ATOM 195 N CYS A 13 3.106 -2.806 1.671 1.00 0.00 N ATOM 196 CA CYS A 13 2.454 -1.650 1.079 1.00 0.00 C ATOM 197 C CYS A 13 2.650 -0.456 2.015 1.00 0.00 C ATOM 198 O CYS A 13 2.890 0.661 1.561 1.00 0.00 O ATOM 199 CB CYS A 13 0.974 -1.918 0.798 1.00 0.00 C ATOM 200 SG CYS A 13 0.651 -3.280 -0.380 1.00 0.00 S ATOM 0 H CYS A 13 2.494 -3.403 2.228 1.00 0.00 H new ATOM 0 HA CYS A 13 2.906 -1.430 0.112 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.475 -2.145 1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.521 -1.006 0.410 1.00 0.00 H new ATOM 205 N PHE A 14 2.539 -0.733 3.307 1.00 0.00 N ATOM 206 CA PHE A 14 2.304 0.320 4.280 1.00 0.00 C ATOM 207 C PHE A 14 3.412 1.374 4.226 1.00 0.00 C ATOM 208 O PHE A 14 3.135 2.572 4.240 1.00 0.00 O ATOM 209 CB PHE A 14 2.311 -0.338 5.661 1.00 0.00 C ATOM 210 CG PHE A 14 3.042 0.471 6.734 1.00 0.00 C ATOM 211 CD1 PHE A 14 2.626 1.730 7.037 1.00 0.00 C ATOM 212 CD2 PHE A 14 4.109 -0.068 7.384 1.00 0.00 C ATOM 213 CE1 PHE A 14 3.306 2.481 8.032 1.00 0.00 C ATOM 214 CE2 PHE A 14 4.788 0.683 8.379 1.00 0.00 C ATOM 215 CZ PHE A 14 4.372 1.942 8.682 1.00 0.00 C ATOM 0 H PHE A 14 2.608 -1.671 3.702 1.00 0.00 H new ATOM 0 HA PHE A 14 1.356 0.816 4.070 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.281 -0.498 5.981 1.00 0.00 H new ATOM 0 HB3 PHE A 14 2.777 -1.320 5.581 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.779 2.158 6.521 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.439 -1.068 7.143 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.976 3.481 8.273 1.00 0.00 H new ATOM 0 HE2 PHE A 14 5.635 0.255 8.895 1.00 0.00 H new ATOM 0 HZ PHE A 14 4.888 2.514 9.439 1.00 0.00 H new ATOM 225 N PRO A 15 4.676 0.877 4.164 1.00 0.00 N ATOM 226 CA PRO A 15 5.827 1.762 4.123 1.00 0.00 C ATOM 227 C PRO A 15 5.976 2.405 2.743 1.00 0.00 C ATOM 228 O PRO A 15 6.478 3.521 2.624 1.00 0.00 O ATOM 229 CB PRO A 15 7.011 0.886 4.502 1.00 0.00 C ATOM 230 CG PRO A 15 6.554 -0.548 4.287 1.00 0.00 C ATOM 231 CD PRO A 15 5.041 -0.536 4.133 1.00 0.00 C ATOM 0 HA PRO A 15 5.735 2.603 4.810 1.00 0.00 H new ATOM 0 HB2 PRO A 15 7.880 1.116 3.885 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.303 1.052 5.539 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.025 -0.970 3.399 1.00 0.00 H new ATOM 0 HG3 PRO A 15 6.847 -1.173 5.131 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.735 -1.004 3.197 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.557 -1.088 4.939 1.00 0.00 H new ATOM 239 N VAL A 16 5.530 1.672 1.733 1.00 0.00 N ATOM 240 CA VAL A 16 5.598 2.160 0.366 1.00 0.00 C ATOM 241 C VAL A 16 4.639 3.342 0.203 1.00 0.00 C ATOM 242 O VAL A 16 4.940 4.294 -0.516 1.00 0.00 O ATOM 243 CB VAL A 16 5.313 1.019 -0.612 1.00 0.00 C ATOM 244 CG1 VAL A 16 4.164 1.380 -1.556 1.00 0.00 C ATOM 245 CG2 VAL A 16 6.570 0.642 -1.398 1.00 0.00 C ATOM 0 H VAL A 16 5.120 0.744 1.834 1.00 0.00 H new ATOM 0 HA VAL A 16 6.601 2.521 0.139 1.00 0.00 H new ATOM 0 HB VAL A 16 5.009 0.149 -0.031 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.982 0.552 -2.241 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.263 1.575 -0.974 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.428 2.271 -2.126 1.00 0.00 H new ATOM 0 HG21 VAL A 16 6.339 -0.171 -2.086 1.00 0.00 H new ATOM 0 HG22 VAL A 16 6.919 1.507 -1.963 1.00 0.00 H new ATOM 0 HG23 VAL A 16 7.349 0.322 -0.706 1.00 0.00 H new ATOM 255 N CYS A 17 3.507 3.241 0.882 1.00 0.00 N ATOM 256 CA CYS A 17 2.480 4.265 0.779 1.00 0.00 C ATOM 257 C CYS A 17 2.938 5.487 1.578 1.00 0.00 C ATOM 258 O CYS A 17 2.752 6.622 1.143 1.00 0.00 O ATOM 259 CB CYS A 17 1.119 3.750 1.254 1.00 0.00 C ATOM 260 SG CYS A 17 0.352 2.493 0.166 1.00 0.00 S ATOM 0 H CYS A 17 3.277 2.467 1.505 1.00 0.00 H new ATOM 0 HA CYS A 17 2.345 4.545 -0.266 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.235 3.325 2.251 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.438 4.596 1.345 1.00 0.00 H new ATOM 265 N LYS A 18 3.527 5.212 2.733 1.00 0.00 N ATOM 266 CA LYS A 18 3.956 6.276 3.625 1.00 0.00 C ATOM 267 C LYS A 18 5.148 7.006 3.004 1.00 0.00 C ATOM 268 O LYS A 18 5.326 8.204 3.218 1.00 0.00 O ATOM 269 CB LYS A 18 4.235 5.721 5.023 1.00 0.00 C ATOM 270 CG LYS A 18 4.509 6.852 6.017 1.00 0.00 C ATOM 271 CD LYS A 18 4.583 6.318 7.448 1.00 0.00 C ATOM 272 CE LYS A 18 4.895 7.443 8.438 1.00 0.00 C ATOM 273 NZ LYS A 18 4.951 6.916 9.820 1.00 0.00 N ATOM 0 H LYS A 18 3.717 4.269 3.071 1.00 0.00 H new ATOM 0 HA LYS A 18 3.162 7.012 3.751 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.382 5.133 5.362 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.092 5.048 4.987 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.446 7.347 5.761 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.722 7.603 5.945 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.637 5.847 7.714 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.352 5.548 7.513 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.847 7.908 8.181 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.132 8.218 8.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.164 7.692 10.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.034 6.493 10.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.695 6.192 9.886 1.00 0.00 H new ATOM 287 N SER A 19 5.934 6.254 2.247 1.00 0.00 N ATOM 288 CA SER A 19 7.088 6.821 1.571 1.00 0.00 C ATOM 289 C SER A 19 6.634 7.645 0.364 1.00 0.00 C ATOM 290 O SER A 19 7.023 8.802 0.215 1.00 0.00 O ATOM 291 CB SER A 19 8.062 5.727 1.132 1.00 0.00 C ATOM 292 OG SER A 19 9.174 6.258 0.414 1.00 0.00 O ATOM 0 H SER A 19 5.794 5.256 2.087 1.00 0.00 H new ATOM 0 HA SER A 19 7.610 7.473 2.272 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.421 5.188 2.009 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.538 5.005 0.506 1.00 0.00 H new ATOM 0 HG SER A 19 9.773 5.528 0.153 1.00 0.00 H new ATOM 298 N ARG A 20 5.818 7.015 -0.469 1.00 0.00 N ATOM 299 CA ARG A 20 5.530 7.555 -1.786 1.00 0.00 C ATOM 300 C ARG A 20 4.476 8.660 -1.688 1.00 0.00 C ATOM 301 O ARG A 20 4.730 9.801 -2.072 1.00 0.00 O ATOM 302 CB ARG A 20 5.026 6.463 -2.731 1.00 0.00 C ATOM 303 CG ARG A 20 4.784 7.020 -4.135 1.00 0.00 C ATOM 304 CD ARG A 20 4.504 5.894 -5.133 1.00 0.00 C ATOM 305 NE ARG A 20 4.052 6.461 -6.423 1.00 0.00 N ATOM 306 CZ ARG A 20 3.691 5.725 -7.482 1.00 0.00 C ATOM 307 NH1 ARG A 20 3.786 4.389 -7.433 1.00 0.00 N ATOM 308 NH2 ARG A 20 3.235 6.323 -8.590 1.00 0.00 N ATOM 0 H ARG A 20 5.347 6.135 -0.257 1.00 0.00 H new ATOM 0 HA ARG A 20 6.457 7.966 -2.185 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.754 5.653 -2.778 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.101 6.038 -2.341 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.941 7.711 -4.115 1.00 0.00 H new ATOM 0 HG3 ARG A 20 5.655 7.589 -4.459 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.404 5.298 -5.284 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.742 5.224 -4.734 1.00 0.00 H new ATOM 0 HE ARG A 20 4.013 7.476 -6.511 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.133 3.933 -6.589 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.511 3.828 -8.239 1.00 0.00 H new ATOM 0 HH21 ARG A 20 3.162 7.340 -8.628 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.960 5.762 -9.396 1.00 0.00 H new ATOM 322 N PHE A 21 3.316 8.283 -1.172 1.00 0.00 N ATOM 323 CA PHE A 21 2.156 9.157 -1.220 1.00 0.00 C ATOM 324 C PHE A 21 2.017 9.958 0.076 1.00 0.00 C ATOM 325 O PHE A 21 1.346 10.989 0.104 1.00 0.00 O ATOM 326 CB PHE A 21 0.927 8.259 -1.385 1.00 0.00 C ATOM 327 CG PHE A 21 0.942 7.410 -2.657 1.00 0.00 C ATOM 328 CD1 PHE A 21 0.998 8.012 -3.875 1.00 0.00 C ATOM 329 CD2 PHE A 21 0.901 6.053 -2.570 1.00 0.00 C ATOM 330 CE1 PHE A 21 1.012 7.223 -5.057 1.00 0.00 C ATOM 331 CE2 PHE A 21 0.916 5.266 -3.751 1.00 0.00 C ATOM 332 CZ PHE A 21 0.970 5.867 -4.970 1.00 0.00 C ATOM 0 H PHE A 21 3.154 7.384 -0.718 1.00 0.00 H new ATOM 0 HA PHE A 21 2.258 9.865 -2.043 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.854 7.599 -0.521 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.032 8.882 -1.387 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.032 9.089 -3.944 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.857 5.575 -1.603 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.056 7.701 -6.025 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.885 4.189 -3.682 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.980 5.267 -5.868 1.00 0.00 H new ATOM 342 N GLY A 22 2.662 9.454 1.117 1.00 0.00 N ATOM 343 CA GLY A 22 2.614 10.106 2.415 1.00 0.00 C ATOM 344 C GLY A 22 1.316 9.769 3.151 1.00 0.00 C ATOM 345 O GLY A 22 0.848 10.546 3.980 1.00 0.00 O ATOM 0 H GLY A 22 3.221 8.601 1.089 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.468 9.792 3.015 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.694 11.185 2.287 1.00 0.00 H new ATOM 349 N LYS A 23 0.770 8.608 2.818 1.00 0.00 N ATOM 350 CA LYS A 23 -0.478 8.169 3.419 1.00 0.00 C ATOM 351 C LYS A 23 -0.193 7.555 4.791 1.00 0.00 C ATOM 352 O LYS A 23 0.950 7.213 5.096 1.00 0.00 O ATOM 353 CB LYS A 23 -1.229 7.232 2.471 1.00 0.00 C ATOM 354 CG LYS A 23 -1.677 7.972 1.209 1.00 0.00 C ATOM 355 CD LYS A 23 -3.175 8.280 1.258 1.00 0.00 C ATOM 356 CE LYS A 23 -3.589 9.176 0.088 1.00 0.00 C ATOM 357 NZ LYS A 23 -5.038 9.472 0.149 1.00 0.00 N ATOM 0 H LYS A 23 1.169 7.959 2.140 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.140 9.019 3.582 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.587 6.395 2.197 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.098 6.814 2.980 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.114 8.900 1.108 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.455 7.367 0.330 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.742 7.350 1.227 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.418 8.771 2.200 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.021 10.106 0.115 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.352 8.685 -0.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.302 10.081 -0.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.576 8.583 0.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -5.255 9.960 1.041 1.00 0.00 H new ATOM 371 N THR A 24 -1.248 7.434 5.582 1.00 0.00 N ATOM 372 CA THR A 24 -1.102 7.021 6.968 1.00 0.00 C ATOM 373 C THR A 24 -0.834 5.517 7.051 1.00 0.00 C ATOM 374 O THR A 24 -0.053 5.067 7.887 1.00 0.00 O ATOM 375 CB THR A 24 -2.358 7.457 7.726 1.00 0.00 C ATOM 376 OG1 THR A 24 -3.427 7.140 6.839 1.00 0.00 O ATOM 377 CG2 THR A 24 -2.446 8.977 7.887 1.00 0.00 C ATOM 0 H THR A 24 -2.208 7.615 5.290 1.00 0.00 H new ATOM 0 HA THR A 24 -0.241 7.499 7.434 1.00 0.00 H new ATOM 0 HB THR A 24 -2.371 6.986 8.709 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.280 7.389 7.253 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.355 9.233 8.431 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.578 9.335 8.441 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.468 9.446 6.903 1.00 0.00 H new ATOM 385 N ASN A 25 -1.497 4.781 6.171 1.00 0.00 N ATOM 386 CA ASN A 25 -1.405 3.331 6.187 1.00 0.00 C ATOM 387 C ASN A 25 -1.790 2.784 4.812 1.00 0.00 C ATOM 388 O ASN A 25 -2.428 3.475 4.021 1.00 0.00 O ATOM 389 CB ASN A 25 -2.363 2.731 7.219 1.00 0.00 C ATOM 390 CG ASN A 25 -2.052 1.253 7.461 1.00 0.00 C ATOM 391 OD1 ASN A 25 -0.961 0.770 7.201 1.00 0.00 O ATOM 392 ND2 ASN A 25 -3.067 0.563 7.971 1.00 0.00 N ATOM 0 H ASN A 25 -2.100 5.162 5.442 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.381 3.061 6.444 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.284 3.281 8.157 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.391 2.838 6.872 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.959 -0.432 8.168 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.954 1.028 8.165 1.00 0.00 H new ATOM 399 N GLY A 26 -1.384 1.546 4.568 1.00 0.00 N ATOM 400 CA GLY A 26 -1.767 0.860 3.346 1.00 0.00 C ATOM 401 C GLY A 26 -2.063 -0.616 3.616 1.00 0.00 C ATOM 402 O GLY A 26 -1.625 -1.167 4.626 1.00 0.00 O ATOM 0 H GLY A 26 -0.794 1.001 5.196 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.647 1.339 2.917 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.967 0.946 2.611 1.00 0.00 H new ATOM 406 N ARG A 27 -2.804 -1.217 2.696 1.00 0.00 N ATOM 407 CA ARG A 27 -3.218 -2.600 2.854 1.00 0.00 C ATOM 408 C ARG A 27 -3.312 -3.286 1.488 1.00 0.00 C ATOM 409 O ARG A 27 -3.745 -2.676 0.513 1.00 0.00 O ATOM 410 CB ARG A 27 -4.573 -2.694 3.558 1.00 0.00 C ATOM 411 CG ARG A 27 -4.903 -4.142 3.923 1.00 0.00 C ATOM 412 CD ARG A 27 -6.168 -4.217 4.780 1.00 0.00 C ATOM 413 NE ARG A 27 -6.433 -5.620 5.170 1.00 0.00 N ATOM 414 CZ ARG A 27 -5.845 -6.236 6.203 1.00 0.00 C ATOM 415 NH1 ARG A 27 -4.887 -5.609 6.901 1.00 0.00 N ATOM 416 NH2 ARG A 27 -6.213 -7.480 6.539 1.00 0.00 N ATOM 0 H ARG A 27 -3.128 -0.770 1.838 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.468 -3.102 3.466 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.561 -2.082 4.460 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -5.352 -2.292 2.910 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.040 -4.728 3.014 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.066 -4.584 4.464 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.051 -3.599 5.670 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.017 -3.819 4.225 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.106 -6.151 4.617 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -4.606 -4.662 6.645 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.439 -6.079 7.688 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.941 -7.958 6.008 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.765 -7.949 7.326 1.00 0.00 H new ATOM 430 N CYS A 28 -2.899 -4.544 1.464 1.00 0.00 N ATOM 431 CA CYS A 28 -2.826 -5.284 0.215 1.00 0.00 C ATOM 432 C CYS A 28 -4.217 -5.838 -0.097 1.00 0.00 C ATOM 433 O CYS A 28 -4.618 -6.864 0.449 1.00 0.00 O ATOM 434 CB CYS A 28 -1.770 -6.390 0.274 1.00 0.00 C ATOM 435 SG CYS A 28 -1.287 -7.076 -1.352 1.00 0.00 S ATOM 0 H CYS A 28 -2.611 -5.070 2.289 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.514 -4.617 -0.589 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.880 -5.998 0.766 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.147 -7.201 0.897 1.00 0.00 H new ATOM 440 N VAL A 29 -4.916 -5.133 -0.975 1.00 0.00 N ATOM 441 CA VAL A 29 -6.258 -5.537 -1.361 1.00 0.00 C ATOM 442 C VAL A 29 -6.190 -6.340 -2.661 1.00 0.00 C ATOM 443 O VAL A 29 -5.864 -5.796 -3.715 1.00 0.00 O ATOM 444 CB VAL A 29 -7.165 -4.309 -1.463 1.00 0.00 C ATOM 445 CG1 VAL A 29 -8.550 -4.694 -1.988 1.00 0.00 C ATOM 446 CG2 VAL A 29 -7.268 -3.589 -0.117 1.00 0.00 C ATOM 0 H VAL A 29 -4.578 -4.285 -1.430 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.695 -6.185 -0.601 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.716 -3.619 -2.177 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.176 -3.804 -2.051 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.453 -5.140 -2.978 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -9.009 -5.413 -1.309 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.918 -2.720 -0.218 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.683 -4.268 0.628 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.276 -3.265 0.199 1.00 0.00 H new ATOM 456 N ASN A 30 -6.503 -7.623 -2.544 1.00 0.00 N ATOM 457 CA ASN A 30 -6.633 -8.471 -3.717 1.00 0.00 C ATOM 458 C ASN A 30 -5.318 -8.459 -4.498 1.00 0.00 C ATOM 459 O ASN A 30 -5.322 -8.496 -5.728 1.00 0.00 O ATOM 460 CB ASN A 30 -7.738 -7.963 -4.644 1.00 0.00 C ATOM 461 CG ASN A 30 -9.059 -7.805 -3.888 1.00 0.00 C ATOM 462 OD1 ASN A 30 -9.266 -8.364 -2.824 1.00 0.00 O ATOM 463 ND2 ASN A 30 -9.939 -7.014 -4.496 1.00 0.00 N ATOM 0 H ASN A 30 -6.670 -8.095 -1.655 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.880 -9.478 -3.379 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.445 -7.006 -5.075 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.870 -8.658 -5.473 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.851 -6.845 -4.072 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.702 -6.577 -5.386 1.00 0.00 H new ATOM 470 N GLY A 31 -4.223 -8.408 -3.752 1.00 0.00 N ATOM 471 CA GLY A 31 -2.908 -8.602 -4.338 1.00 0.00 C ATOM 472 C GLY A 31 -2.353 -7.286 -4.887 1.00 0.00 C ATOM 473 O GLY A 31 -1.322 -7.275 -5.558 1.00 0.00 O ATOM 0 H GLY A 31 -4.220 -8.235 -2.747 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.227 -9.003 -3.587 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.968 -9.338 -5.140 1.00 0.00 H new ATOM 477 N PHE A 32 -3.061 -6.208 -4.581 1.00 0.00 N ATOM 478 CA PHE A 32 -2.633 -4.886 -5.005 1.00 0.00 C ATOM 479 C PHE A 32 -2.843 -3.859 -3.891 1.00 0.00 C ATOM 480 O PHE A 32 -3.826 -3.927 -3.155 1.00 0.00 O ATOM 481 CB PHE A 32 -3.497 -4.500 -6.208 1.00 0.00 C ATOM 482 CG PHE A 32 -3.253 -5.360 -7.450 1.00 0.00 C ATOM 483 CD1 PHE A 32 -2.099 -5.221 -8.157 1.00 0.00 C ATOM 484 CD2 PHE A 32 -4.190 -6.263 -7.847 1.00 0.00 C ATOM 485 CE1 PHE A 32 -1.873 -6.018 -9.310 1.00 0.00 C ATOM 486 CE2 PHE A 32 -3.963 -7.060 -9.001 1.00 0.00 C ATOM 487 CZ PHE A 32 -2.809 -6.921 -9.707 1.00 0.00 C ATOM 0 H PHE A 32 -3.928 -6.224 -4.044 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.572 -4.901 -5.254 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.547 -4.575 -5.927 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.308 -3.456 -6.458 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.355 -4.505 -7.841 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -5.106 -6.374 -7.285 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -0.957 -5.907 -9.872 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.707 -7.776 -9.318 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.636 -7.528 -10.583 1.00 0.00 H new ATOM 497 N CYS A 33 -1.902 -2.929 -3.802 1.00 0.00 N ATOM 498 CA CYS A 33 -1.839 -2.035 -2.658 1.00 0.00 C ATOM 499 C CYS A 33 -3.016 -1.063 -2.743 1.00 0.00 C ATOM 500 O CYS A 33 -3.360 -0.591 -3.825 1.00 0.00 O ATOM 501 CB CYS A 33 -0.498 -1.303 -2.586 1.00 0.00 C ATOM 502 SG CYS A 33 0.956 -2.385 -2.338 1.00 0.00 S ATOM 0 H CYS A 33 -1.178 -2.776 -4.503 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.913 -2.613 -1.737 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.359 -0.737 -3.507 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.538 -0.580 -1.771 1.00 0.00 H new ATOM 507 N ASP A 34 -3.605 -0.793 -1.586 1.00 0.00 N ATOM 508 CA ASP A 34 -4.551 0.302 -1.465 1.00 0.00 C ATOM 509 C ASP A 34 -4.130 1.209 -0.306 1.00 0.00 C ATOM 510 O ASP A 34 -3.936 0.740 0.815 1.00 0.00 O ATOM 511 CB ASP A 34 -5.959 -0.216 -1.173 1.00 0.00 C ATOM 512 CG ASP A 34 -7.053 0.854 -1.164 1.00 0.00 C ATOM 513 OD1 ASP A 34 -7.936 0.872 -2.035 1.00 0.00 O ATOM 514 OD2 ASP A 34 -6.975 1.706 -0.199 1.00 0.00 O ATOM 0 H ASP A 34 -3.444 -1.315 -0.724 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.557 0.848 -2.408 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.215 -0.969 -1.918 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -5.952 -0.716 -0.204 1.00 0.00 H new ATOM 520 N CYS A 35 -4.001 2.491 -0.615 1.00 0.00 N ATOM 521 CA CYS A 35 -3.409 3.431 0.322 1.00 0.00 C ATOM 522 C CYS A 35 -4.518 4.342 0.853 1.00 0.00 C ATOM 523 O CYS A 35 -5.416 4.732 0.108 1.00 0.00 O ATOM 524 CB CYS A 35 -2.274 4.230 -0.320 1.00 0.00 C ATOM 525 SG CYS A 35 -0.960 3.214 -1.090 1.00 0.00 S ATOM 0 H CYS A 35 -4.296 2.901 -1.501 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.958 2.886 1.152 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.696 4.889 -1.079 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.822 4.868 0.440 1.00 0.00 H new ATOM 530 N PHE A 36 -4.420 4.653 2.137 1.00 0.00 N ATOM 531 CA PHE A 36 -5.420 5.484 2.784 1.00 0.00 C ATOM 532 C PHE A 36 -4.872 6.099 4.074 1.00 0.00 C ATOM 533 O PHE A 36 -3.861 5.639 4.603 1.00 0.00 O ATOM 534 CB PHE A 36 -6.603 4.578 3.128 1.00 0.00 C ATOM 535 CG PHE A 36 -6.217 3.327 3.921 1.00 0.00 C ATOM 536 CD1 PHE A 36 -5.864 2.189 3.266 1.00 0.00 C ATOM 537 CD2 PHE A 36 -6.228 3.354 5.281 1.00 0.00 C ATOM 538 CE1 PHE A 36 -5.507 1.028 4.002 1.00 0.00 C ATOM 539 CE2 PHE A 36 -5.870 2.193 6.016 1.00 0.00 C ATOM 540 CZ PHE A 36 -5.518 1.054 5.361 1.00 0.00 C ATOM 541 OXT PHE A 36 -5.543 7.102 4.529 1.00 0.00 O ATOM 0 H PHE A 36 -3.663 4.344 2.747 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.711 6.298 2.120 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.331 5.150 3.703 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -7.095 4.273 2.204 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.855 2.168 2.186 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.509 4.258 5.801 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -5.227 0.124 3.482 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.877 2.214 7.096 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.247 0.171 5.920 1.00 0.00 H new TER 551 PHE A 36 CONECT 114 435 CONECT 200 502 CONECT 260 525 CONECT 435 114 CONECT 502 200 CONECT 525 260 END