USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 257 hydrogens (14 hets) HEADER TOXIN 24-FEB-05 1WZ5 TITLE SOLUTION STRUCTURE OF PI1-3P COMPND MOL_ID: 1; COMPND 2 MOLECULE: POTASSIUM CHANNEL BLOCKING TOXIN 1; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: PI1-3P, PI1, PI-1, PITX-K-GAMMA, ALPHA-KTX 6.1 SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PANDINUS IMPERATOR; SOURCE 3 ORGANISM_COMMON: EMPEROR SCORPION; SOURCE 4 ORGANISM_TAXID: 55084 KEYWDS IONIC CHANNEL INHIBITOR, TOXIN EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR G.FERRAT REVDAT 4 24-FEB-09 1WZ5 1 VERSN REVDAT 3 06-DEC-05 1WZ5 1 JRNL REVDAT 2 01-NOV-05 1WZ5 1 JRNL REVDAT 1 19-APR-05 1WZ5 0 JRNL AUTH L.CARREGA,A.MOSBAH,G.FERRAT,C.BEETON,N.ANDREOTTI, JRNL AUTH 2 P.MANSUELLE,H.DARBON,M.DE WAARD,J.M.SABATIER JRNL TITL THE IMPACT OF THE FOURTH DISULFIDE BRIDGE IN JRNL TITL 2 SCORPION TOXINS OF THE ALPHA-KTX6 SUBFAMILY JRNL REF PROTEINS V. 61 1010 2005 JRNL REFN ISSN 0887-3585 JRNL PMID 16247791 JRNL DOI 10.1002/PROT.20681 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS 1.1 REMARK 3 AUTHORS : BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- REMARK 3 KUNSTLEVE,JIANG,KUSZEWSKI,NILGES, PANNU,READ, REMARK 3 RICE,SIMONSON,WARREN REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1WZ5 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 04-APR-05. REMARK 100 THE RCSB ID CODE IS RCSB024176. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 2.1, DIANA 2.8 REMARK 210 METHOD USED : NULL 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 : 1 REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: 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 LYS A 3 60.57 -170.20 REMARK 500 CYS A 4 -94.42 46.21 REMARK 500 ARG A 5 9.69 52.77 REMARK 500 SER A 8 -23.36 169.47 REMARK 500 GLN A 17 -74.13 -71.30 REMARK 500 THR A 18 -148.79 -72.24 REMARK 500 SER A 23 136.42 -171.19 REMARK 500 LYS A 24 142.11 -170.09 REMARK 500 TYR A 33 70.79 43.76 REMARK 500 REMARK 500 REMARK: NULL DBREF 1WZ5 A 1 35 UNP Q10726 SCKG_PANIM 1 35 SEQADV 1WZ5 ABA A 20 UNP Q10726 CYS 20 MODIFIED RESIDUE SEQADV 1WZ5 ABA A 35 UNP Q10726 CYS 35 MODIFIED RESIDUE SEQRES 1 A 35 LEU VAL LYS CYS ARG GLY THR SER ASP CYS GLY ARG PRO SEQRES 2 A 35 CYS GLN GLN GLN THR GLY ABA PRO ASN SER LYS CYS ILE SEQRES 3 A 35 ASN ARG MET CYS LYS CYS TYR GLY ABA MODRES 1WZ5 ABA A 20 ALA ALPHA-AMINOBUTYRIC ACID MODRES 1WZ5 ABA A 35 ALA ALPHA-AMINOBUTYRIC ACID HET ABA A 20 13 HET ABA A 35 14 HETNAM ABA ALPHA-AMINOBUTYRIC ACID FORMUL 1 ABA 2(C4 H9 N O2) HELIX 1 1 CYS A 10 THR A 18 1 9 SHEET 1 A 2 LYS A 24 ILE A 26 0 SHEET 2 A 2 MET A 29 LYS A 31 -1 O LYS A 31 N LYS A 24 SSBOND *** CYS A 4 CYS A 25 1555 1555 2.03 SSBOND *** CYS A 10 CYS A 30 1555 1555 2.03 SSBOND *** CYS A 14 CYS A 32 1555 1555 2.03 LINK C GLY A 19 N ABA A 20 1555 1555 1.33 LINK C ABA A 20 N PRO A 21 1555 1555 1.35 LINK C GLY A 34 N ABA A 35 1555 1555 1.33 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 NoAdj-H: A 20 ABA HN2 : A 20 ABA N : A 19 GLY C :(H bumps) USER MOD NoAdj-H: A 20 ABA H : A 20 ABA N : A 19 GLY C :(H bumps) USER MOD NoAdj-H: A 35 ABA HN2 : A 35 ABA N : A 34 GLY C :(H bumps) USER MOD Set 1.1: A 24 LYS NZ :NH3+ -149:sc= 0 (180deg=0) USER MOD Set 1.2: A 31 LYS NZ :NH3+ -118:sc= -0.579 (180deg=-3.5!) USER MOD Set 2.1: A 18 THR OG1 : rot -160:sc= -1.75! USER MOD Set 2.2: A 22 ASN : amide:sc= -18! C(o=-20!,f=-21!) USER MOD Single : A 1 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -150:sc= -0.338 (180deg=-1.64!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.183 X(o=-0.18,f=-0.0055) USER MOD Single : A 16 GLN : amide:sc= -1.16 K(o=-1.2,f=-5.5!) USER MOD Single : A 17 GLN : amide:sc= -0.0993 X(o=-0.099,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.224 X(o=-0.22,f=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ABA OXT : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -7.514 -6.028 8.314 1.00 1.00 N ATOM 2 CA LEU A 1 -6.734 -5.562 7.138 1.00 1.00 C ATOM 3 C LEU A 1 -5.405 -6.301 7.031 1.00 1.00 C ATOM 4 O LEU A 1 -4.344 -5.735 7.296 1.00 1.00 O ATOM 5 CB LEU A 1 -6.493 -4.057 7.277 1.00 1.00 C ATOM 6 CG LEU A 1 -5.864 -3.385 6.054 1.00 1.00 C ATOM 7 CD1 LEU A 1 -6.938 -2.753 5.184 1.00 1.00 C ATOM 8 CD2 LEU A 1 -4.843 -2.342 6.482 1.00 1.00 C ATOM 0 H1 LEU A 1 -8.413 -5.508 8.362 1.00 1.00 H new ATOM 0 H2 LEU A 1 -7.707 -7.046 8.222 1.00 1.00 H new ATOM 0 H3 LEU A 1 -6.968 -5.857 9.183 1.00 1.00 H new ATOM 0 HA LEU A 1 -7.299 -5.769 6.229 1.00 1.00 H new ATOM 0 HB2 LEU A 1 -7.445 -3.570 7.490 1.00 1.00 H new ATOM 0 HB3 LEU A 1 -5.847 -3.886 8.138 1.00 1.00 H new ATOM 0 HG LEU A 1 -5.350 -4.148 5.469 1.00 1.00 H new ATOM 0 HD11 LEU A 1 -6.474 -2.280 4.319 1.00 1.00 H new ATOM 0 HD12 LEU A 1 -7.633 -3.522 4.847 1.00 1.00 H new ATOM 0 HD13 LEU A 1 -7.479 -2.003 5.761 1.00 1.00 H new ATOM 0 HD21 LEU A 1 -4.407 -1.876 5.599 1.00 1.00 H new ATOM 0 HD22 LEU A 1 -5.333 -1.581 7.090 1.00 1.00 H new ATOM 0 HD23 LEU A 1 -4.056 -2.821 7.065 1.00 1.00 H new ATOM 22 N VAL A 2 -5.470 -7.568 6.640 1.00 1.00 N ATOM 23 CA VAL A 2 -4.272 -8.384 6.497 1.00 1.00 C ATOM 24 C VAL A 2 -4.390 -9.330 5.308 1.00 1.00 C ATOM 25 O VAL A 2 -4.429 -10.551 5.465 1.00 1.00 O ATOM 26 CB VAL A 2 -3.989 -9.196 7.774 1.00 1.00 C ATOM 27 CG1 VAL A 2 -2.651 -9.911 7.670 1.00 1.00 C ATOM 28 CG2 VAL A 2 -4.023 -8.295 8.999 1.00 1.00 C ATOM 0 H VAL A 2 -6.340 -8.052 6.417 1.00 1.00 H new ATOM 0 HA VAL A 2 -3.440 -7.701 6.326 1.00 1.00 H new ATOM 0 HB VAL A 2 -4.770 -9.949 7.881 1.00 1.00 H new ATOM 0 HG11 VAL A 2 -2.470 -10.479 8.583 1.00 1.00 H new ATOM 0 HG12 VAL A 2 -2.666 -10.590 6.817 1.00 1.00 H new ATOM 0 HG13 VAL A 2 -1.856 -9.178 7.536 1.00 1.00 H new ATOM 0 HG21 VAL A 2 -3.821 -8.887 9.892 1.00 1.00 H new ATOM 0 HG22 VAL A 2 -3.266 -7.517 8.900 1.00 1.00 H new ATOM 0 HG23 VAL A 2 -5.007 -7.834 9.084 1.00 1.00 H new ATOM 38 N LYS A 3 -4.440 -8.747 4.118 1.00 1.00 N ATOM 39 CA LYS A 3 -4.548 -9.515 2.882 1.00 1.00 C ATOM 40 C LYS A 3 -4.342 -8.609 1.672 1.00 1.00 C ATOM 41 O LYS A 3 -5.229 -8.469 0.829 1.00 1.00 O ATOM 42 CB LYS A 3 -5.913 -10.202 2.798 1.00 1.00 C ATOM 43 CG LYS A 3 -6.006 -11.236 1.688 1.00 1.00 C ATOM 44 CD LYS A 3 -7.439 -11.699 1.477 1.00 1.00 C ATOM 45 CE LYS A 3 -7.714 -13.005 2.204 1.00 1.00 C ATOM 46 NZ LYS A 3 -6.690 -14.039 1.893 1.00 1.00 N ATOM 0 H LYS A 3 -4.407 -7.737 3.981 1.00 1.00 H new ATOM 0 HA LYS A 3 -3.771 -10.279 2.883 1.00 1.00 H new ATOM 0 HB2 LYS A 3 -6.127 -10.685 3.752 1.00 1.00 H new ATOM 0 HB3 LYS A 3 -6.682 -9.445 2.644 1.00 1.00 H new ATOM 0 HG2 LYS A 3 -5.619 -10.812 0.761 1.00 1.00 H new ATOM 0 HG3 LYS A 3 -5.378 -12.092 1.933 1.00 1.00 H new ATOM 0 HD2 LYS A 3 -8.127 -10.932 1.832 1.00 1.00 H new ATOM 0 HD3 LYS A 3 -7.628 -11.828 0.411 1.00 1.00 H new ATOM 0 HE2 LYS A 3 -7.734 -12.825 3.279 1.00 1.00 H new ATOM 0 HE3 LYS A 3 -8.700 -13.375 1.925 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 -7.122 -14.983 1.950 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 -6.321 -13.885 0.933 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 -5.910 -13.973 2.578 1.00 1.00 H new ATOM 60 N CYS A 4 -3.165 -7.994 1.595 1.00 1.00 N ATOM 61 CA CYS A 4 -2.830 -7.098 0.496 1.00 1.00 C ATOM 62 C CYS A 4 -3.971 -6.116 0.206 1.00 1.00 C ATOM 63 O CYS A 4 -4.069 -5.069 0.846 1.00 1.00 O ATOM 64 CB CYS A 4 -2.477 -7.908 -0.746 1.00 1.00 C ATOM 65 SG CYS A 4 -2.138 -6.906 -2.232 1.00 1.00 S ATOM 0 H CYS A 4 -2.423 -8.102 2.287 1.00 1.00 H new ATOM 0 HA CYS A 4 -1.962 -6.507 0.788 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -1.602 -8.520 -0.528 1.00 1.00 H new ATOM 0 HB3 CYS A 4 -3.298 -8.592 -0.964 1.00 1.00 H new ATOM 70 N ARG A 5 -4.841 -6.460 -0.747 1.00 1.00 N ATOM 71 CA ARG A 5 -5.971 -5.616 -1.100 1.00 1.00 C ATOM 72 C ARG A 5 -5.553 -4.184 -1.419 1.00 1.00 C ATOM 73 O ARG A 5 -6.392 -3.295 -1.557 1.00 1.00 O ATOM 74 CB ARG A 5 -6.928 -5.627 0.050 1.00 1.00 C ATOM 75 CG ARG A 5 -8.316 -5.104 -0.284 1.00 1.00 C ATOM 76 CD ARG A 5 -9.311 -5.417 0.821 1.00 1.00 C ATOM 77 NE ARG A 5 -9.825 -6.782 0.727 1.00 1.00 N ATOM 78 CZ ARG A 5 -10.803 -7.151 -0.098 1.00 1.00 C ATOM 79 NH1 ARG A 5 -11.362 -6.267 -0.915 1.00 1.00 N ATOM 80 NH2 ARG A 5 -11.218 -8.411 -0.109 1.00 1.00 N ATOM 0 H ARG A 5 -4.778 -7.323 -1.287 1.00 1.00 H new ATOM 0 HA ARG A 5 -6.435 -6.011 -2.004 1.00 1.00 H new ATOM 0 HB2 ARG A 5 -7.017 -6.647 0.423 1.00 1.00 H new ATOM 0 HB3 ARG A 5 -6.512 -5.027 0.859 1.00 1.00 H new ATOM 0 HG2 ARG A 5 -8.272 -4.026 -0.440 1.00 1.00 H new ATOM 0 HG3 ARG A 5 -8.658 -5.548 -1.219 1.00 1.00 H new ATOM 0 HD2 ARG A 5 -8.832 -5.276 1.790 1.00 1.00 H new ATOM 0 HD3 ARG A 5 -10.142 -4.713 0.771 1.00 1.00 H new ATOM 0 HE ARG A 5 -9.410 -7.494 1.329 1.00 1.00 H new ATOM 0 HH11 ARG A 5 -11.043 -5.298 -0.914 1.00 1.00 H new ATOM 0 HH12 ARG A 5 -12.111 -6.556 -1.544 1.00 1.00 H new ATOM 0 HH21 ARG A 5 -10.788 -9.095 0.514 1.00 1.00 H new ATOM 0 HH22 ARG A 5 -11.967 -8.696 -0.740 1.00 1.00 H new ATOM 94 N GLY A 6 -4.254 -3.976 -1.525 1.00 1.00 N ATOM 95 CA GLY A 6 -3.724 -2.658 -1.819 1.00 1.00 C ATOM 96 C GLY A 6 -4.053 -2.195 -3.219 1.00 1.00 C ATOM 97 O GLY A 6 -3.169 -2.055 -4.065 1.00 1.00 O ATOM 0 H GLY A 6 -3.547 -4.702 -1.412 1.00 1.00 H new ATOM 0 HA2 GLY A 6 -4.124 -1.942 -1.101 1.00 1.00 H new ATOM 0 HA3 GLY A 6 -2.642 -2.669 -1.690 1.00 1.00 H new ATOM 101 N THR A 7 -5.327 -1.956 -3.456 1.00 1.00 N ATOM 102 CA THR A 7 -5.798 -1.501 -4.751 1.00 1.00 C ATOM 103 C THR A 7 -5.993 0.014 -4.766 1.00 1.00 C ATOM 104 O THR A 7 -6.224 0.605 -5.820 1.00 1.00 O ATOM 105 CB THR A 7 -7.109 -2.198 -5.115 1.00 1.00 C ATOM 106 OG1 THR A 7 -6.957 -3.606 -5.077 1.00 1.00 O ATOM 107 CG2 THR A 7 -7.622 -1.829 -6.489 1.00 1.00 C ATOM 0 H THR A 7 -6.064 -2.071 -2.760 1.00 1.00 H new ATOM 0 HA THR A 7 -5.039 -1.756 -5.491 1.00 1.00 H new ATOM 0 HB THR A 7 -7.831 -1.859 -4.372 1.00 1.00 H new ATOM 0 HG1 THR A 7 -7.807 -4.033 -5.311 1.00 1.00 H new ATOM 0 HG21 THR A 7 -8.555 -2.359 -6.683 1.00 1.00 H new ATOM 0 HG22 THR A 7 -7.798 -0.754 -6.535 1.00 1.00 H new ATOM 0 HG23 THR A 7 -6.883 -2.108 -7.240 1.00 1.00 H new ATOM 115 N SER A 8 -5.900 0.639 -3.591 1.00 1.00 N ATOM 116 CA SER A 8 -6.067 2.085 -3.475 1.00 1.00 C ATOM 117 C SER A 8 -6.173 2.522 -2.012 1.00 1.00 C ATOM 118 O SER A 8 -5.900 3.677 -1.685 1.00 1.00 O ATOM 119 CB SER A 8 -7.311 2.546 -4.242 1.00 1.00 C ATOM 120 OG SER A 8 -7.729 3.831 -3.816 1.00 1.00 O ATOM 0 H SER A 8 -5.710 0.165 -2.708 1.00 1.00 H new ATOM 0 HA SER A 8 -5.182 2.551 -3.909 1.00 1.00 H new ATOM 0 HB2 SER A 8 -7.096 2.566 -5.310 1.00 1.00 H new ATOM 0 HB3 SER A 8 -8.119 1.830 -4.093 1.00 1.00 H new ATOM 0 HG SER A 8 -8.523 4.101 -4.323 1.00 1.00 H new ATOM 126 N ASP A 9 -6.578 1.603 -1.138 1.00 1.00 N ATOM 127 CA ASP A 9 -6.724 1.910 0.274 1.00 1.00 C ATOM 128 C ASP A 9 -5.386 2.273 0.895 1.00 1.00 C ATOM 129 O ASP A 9 -5.211 3.379 1.398 1.00 1.00 O ATOM 130 CB ASP A 9 -7.347 0.726 1.018 1.00 1.00 C ATOM 131 CG ASP A 9 -8.850 0.863 1.166 1.00 1.00 C ATOM 132 OD1 ASP A 9 -9.517 1.191 0.162 1.00 1.00 O ATOM 133 OD2 ASP A 9 -9.360 0.643 2.284 1.00 1.00 O ATOM 0 H ASP A 9 -6.810 0.641 -1.387 1.00 1.00 H new ATOM 0 HA ASP A 9 -7.387 2.771 0.363 1.00 1.00 H new ATOM 0 HB2 ASP A 9 -7.120 -0.196 0.483 1.00 1.00 H new ATOM 0 HB3 ASP A 9 -6.893 0.642 2.006 1.00 1.00 H new ATOM 138 N CYS A 10 -4.441 1.342 0.850 1.00 1.00 N ATOM 139 CA CYS A 10 -3.110 1.581 1.409 1.00 1.00 C ATOM 140 C CYS A 10 -2.510 2.857 0.829 1.00 1.00 C ATOM 141 O CYS A 10 -1.711 3.542 1.478 1.00 1.00 O ATOM 142 CB CYS A 10 -2.183 0.396 1.119 1.00 1.00 C ATOM 143 SG CYS A 10 -2.907 -1.234 1.492 1.00 1.00 S ATOM 0 H CYS A 10 -4.567 0.419 0.435 1.00 1.00 H new ATOM 0 HA CYS A 10 -3.211 1.694 2.488 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -1.899 0.422 0.067 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.268 0.515 1.700 1.00 1.00 H new ATOM 148 N GLY A 11 -2.906 3.168 -0.398 1.00 1.00 N ATOM 149 CA GLY A 11 -2.412 4.351 -1.063 1.00 1.00 C ATOM 150 C GLY A 11 -2.795 5.636 -0.356 1.00 1.00 C ATOM 151 O GLY A 11 -2.067 6.622 -0.430 1.00 1.00 O ATOM 0 H GLY A 11 -3.566 2.615 -0.946 1.00 1.00 H new ATOM 0 HA2 GLY A 11 -1.326 4.293 -1.135 1.00 1.00 H new ATOM 0 HA3 GLY A 11 -2.798 4.375 -2.082 1.00 1.00 H new ATOM 155 N ARG A 12 -3.945 5.642 0.315 1.00 1.00 N ATOM 156 CA ARG A 12 -4.402 6.845 1.006 1.00 1.00 C ATOM 157 C ARG A 12 -3.545 7.164 2.230 1.00 1.00 C ATOM 158 O ARG A 12 -2.976 8.252 2.319 1.00 1.00 O ATOM 159 CB ARG A 12 -5.881 6.738 1.401 1.00 1.00 C ATOM 160 CG ARG A 12 -6.732 5.965 0.405 1.00 1.00 C ATOM 161 CD ARG A 12 -8.197 5.962 0.811 1.00 1.00 C ATOM 162 NE ARG A 12 -8.751 7.312 0.880 1.00 1.00 N ATOM 163 CZ ARG A 12 -9.894 7.613 1.493 1.00 1.00 C ATOM 164 NH1 ARG A 12 -10.604 6.664 2.090 1.00 1.00 N ATOM 165 NH2 ARG A 12 -10.328 8.866 1.508 1.00 1.00 N ATOM 0 H ARG A 12 -4.570 4.839 0.395 1.00 1.00 H new ATOM 0 HA ARG A 12 -4.294 7.669 0.301 1.00 1.00 H new ATOM 0 HB2 ARG A 12 -5.952 6.256 2.376 1.00 1.00 H new ATOM 0 HB3 ARG A 12 -6.291 7.742 1.511 1.00 1.00 H new ATOM 0 HG2 ARG A 12 -6.628 6.408 -0.585 1.00 1.00 H new ATOM 0 HG3 ARG A 12 -6.370 4.939 0.334 1.00 1.00 H new ATOM 0 HD2 ARG A 12 -8.770 5.372 0.096 1.00 1.00 H new ATOM 0 HD3 ARG A 12 -8.303 5.477 1.781 1.00 1.00 H new ATOM 0 HE ARG A 12 -8.232 8.068 0.433 1.00 1.00 H new ATOM 0 HH11 ARG A 12 -10.275 5.699 2.081 1.00 1.00 H new ATOM 0 HH12 ARG A 12 -11.479 6.900 2.558 1.00 1.00 H new ATOM 0 HH21 ARG A 12 -9.786 9.599 1.050 1.00 1.00 H new ATOM 0 HH22 ARG A 12 -11.204 9.097 1.978 1.00 1.00 H new ATOM 179 N PRO A 13 -3.427 6.236 3.196 1.00 1.00 N ATOM 180 CA PRO A 13 -2.620 6.471 4.392 1.00 1.00 C ATOM 181 C PRO A 13 -1.184 6.834 4.041 1.00 1.00 C ATOM 182 O PRO A 13 -0.606 7.757 4.616 1.00 1.00 O ATOM 183 CB PRO A 13 -2.663 5.133 5.138 1.00 1.00 C ATOM 184 CG PRO A 13 -3.874 4.438 4.620 1.00 1.00 C ATOM 185 CD PRO A 13 -4.048 4.901 3.201 1.00 1.00 C ATOM 0 HA PRO A 13 -3.001 7.305 4.981 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -1.763 4.548 4.951 1.00 1.00 H new ATOM 0 HB3 PRO A 13 -2.726 5.284 6.216 1.00 1.00 H new ATOM 0 HG2 PRO A 13 -3.751 3.356 4.664 1.00 1.00 H new ATOM 0 HG3 PRO A 13 -4.750 4.684 5.220 1.00 1.00 H new ATOM 0 HD2 PRO A 13 -3.559 4.228 2.497 1.00 1.00 H new ATOM 0 HD3 PRO A 13 -5.100 4.947 2.920 1.00 1.00 H new ATOM 193 N CYS A 14 -0.608 6.091 3.101 1.00 1.00 N ATOM 194 CA CYS A 14 0.762 6.317 2.679 1.00 1.00 C ATOM 195 C CYS A 14 0.932 7.615 1.882 1.00 1.00 C ATOM 196 O CYS A 14 1.985 8.255 1.959 1.00 1.00 O ATOM 197 CB CYS A 14 1.235 5.121 1.856 1.00 1.00 C ATOM 198 SG CYS A 14 0.776 5.186 0.094 1.00 1.00 S ATOM 0 H CYS A 14 -1.075 5.324 2.617 1.00 1.00 H new ATOM 0 HA CYS A 14 1.373 6.424 3.575 1.00 1.00 H new ATOM 0 HB2 CYS A 14 2.320 5.049 1.933 1.00 1.00 H new ATOM 0 HB3 CYS A 14 0.824 4.211 2.292 1.00 1.00 H new ATOM 203 N GLN A 15 -0.079 7.999 1.098 1.00 1.00 N ATOM 204 CA GLN A 15 0.031 9.214 0.293 1.00 1.00 C ATOM 205 C GLN A 15 0.282 10.430 1.168 1.00 1.00 C ATOM 206 O GLN A 15 0.973 11.361 0.755 1.00 1.00 O ATOM 207 CB GLN A 15 -1.211 9.428 -0.581 1.00 1.00 C ATOM 208 CG GLN A 15 -2.434 9.917 0.182 1.00 1.00 C ATOM 209 CD GLN A 15 -2.927 11.264 -0.309 1.00 1.00 C ATOM 210 OE1 GLN A 15 -3.151 12.182 0.480 1.00 1.00 O ATOM 211 NE2 GLN A 15 -3.101 11.388 -1.620 1.00 1.00 N ATOM 0 H GLN A 15 -0.963 7.498 1.005 1.00 1.00 H new ATOM 0 HA GLN A 15 0.887 9.085 -0.369 1.00 1.00 H new ATOM 0 HB2 GLN A 15 -0.972 10.149 -1.362 1.00 1.00 H new ATOM 0 HB3 GLN A 15 -1.458 8.490 -1.078 1.00 1.00 H new ATOM 0 HG2 GLN A 15 -3.235 9.184 0.086 1.00 1.00 H new ATOM 0 HG3 GLN A 15 -2.192 9.987 1.242 1.00 1.00 H new ATOM 0 HE21 GLN A 15 -2.903 10.601 -2.237 1.00 1.00 H new ATOM 0 HE22 GLN A 15 -3.433 12.271 -2.009 1.00 1.00 H new ATOM 220 N GLN A 16 -0.256 10.417 2.384 1.00 1.00 N ATOM 221 CA GLN A 16 -0.043 11.526 3.303 1.00 1.00 C ATOM 222 C GLN A 16 1.445 11.837 3.353 1.00 1.00 C ATOM 223 O GLN A 16 1.862 12.989 3.237 1.00 1.00 O ATOM 224 CB GLN A 16 -0.563 11.179 4.700 1.00 1.00 C ATOM 225 CG GLN A 16 -0.819 12.396 5.574 1.00 1.00 C ATOM 226 CD GLN A 16 -2.050 13.172 5.147 1.00 1.00 C ATOM 227 OE1 GLN A 16 -2.322 13.323 3.956 1.00 1.00 O ATOM 228 NE2 GLN A 16 -2.803 13.670 6.122 1.00 1.00 N ATOM 0 H GLN A 16 -0.835 9.661 2.751 1.00 1.00 H new ATOM 0 HA GLN A 16 -0.592 12.400 2.952 1.00 1.00 H new ATOM 0 HB2 GLN A 16 -1.488 10.611 4.603 1.00 1.00 H new ATOM 0 HB3 GLN A 16 0.159 10.531 5.197 1.00 1.00 H new ATOM 0 HG2 GLN A 16 -0.936 12.077 6.610 1.00 1.00 H new ATOM 0 HG3 GLN A 16 0.050 13.053 5.539 1.00 1.00 H new ATOM 0 HE21 GLN A 16 -2.540 13.521 7.096 1.00 1.00 H new ATOM 0 HE22 GLN A 16 -3.644 14.201 5.896 1.00 1.00 H new ATOM 237 N GLN A 17 2.238 10.779 3.491 1.00 1.00 N ATOM 238 CA GLN A 17 3.684 10.904 3.516 1.00 1.00 C ATOM 239 C GLN A 17 4.213 11.256 2.126 1.00 1.00 C ATOM 240 O GLN A 17 4.610 12.394 1.871 1.00 1.00 O ATOM 241 CB GLN A 17 4.321 9.602 4.010 1.00 1.00 C ATOM 242 CG GLN A 17 5.840 9.645 4.060 1.00 1.00 C ATOM 243 CD GLN A 17 6.473 8.312 3.712 1.00 1.00 C ATOM 244 OE1 GLN A 17 7.479 8.255 3.004 1.00 1.00 O ATOM 245 NE2 GLN A 17 5.885 7.230 4.208 1.00 1.00 N ATOM 0 H GLN A 17 1.897 9.822 3.587 1.00 1.00 H new ATOM 0 HA GLN A 17 3.950 11.707 4.203 1.00 1.00 H new ATOM 0 HB2 GLN A 17 3.940 9.377 5.006 1.00 1.00 H new ATOM 0 HB3 GLN A 17 4.011 8.786 3.358 1.00 1.00 H new ATOM 0 HG2 GLN A 17 6.201 10.406 3.368 1.00 1.00 H new ATOM 0 HG3 GLN A 17 6.159 9.945 5.058 1.00 1.00 H new ATOM 0 HE21 GLN A 17 5.053 7.323 4.790 1.00 1.00 H new ATOM 0 HE22 GLN A 17 6.265 6.305 4.007 1.00 1.00 H new ATOM 254 N THR A 18 4.212 10.268 1.228 1.00 1.00 N ATOM 255 CA THR A 18 4.688 10.468 -0.139 1.00 1.00 C ATOM 256 C THR A 18 3.700 11.313 -0.951 1.00 1.00 C ATOM 257 O THR A 18 3.011 12.171 -0.400 1.00 1.00 O ATOM 258 CB THR A 18 4.945 9.115 -0.809 1.00 1.00 C ATOM 259 OG1 THR A 18 5.233 8.126 0.164 1.00 1.00 O ATOM 260 CG2 THR A 18 6.102 9.139 -1.785 1.00 1.00 C ATOM 0 H THR A 18 3.886 9.322 1.425 1.00 1.00 H new ATOM 0 HA THR A 18 5.629 11.018 -0.102 1.00 1.00 H new ATOM 0 HB THR A 18 4.031 8.885 -1.357 1.00 1.00 H new ATOM 0 HG1 THR A 18 5.695 7.374 -0.261 1.00 1.00 H new ATOM 0 HG21 THR A 18 6.229 8.149 -2.223 1.00 1.00 H new ATOM 0 HG22 THR A 18 5.897 9.862 -2.575 1.00 1.00 H new ATOM 0 HG23 THR A 18 7.014 9.423 -1.261 1.00 1.00 H new ATOM 268 N GLY A 19 3.630 11.062 -2.261 1.00 1.00 N ATOM 269 CA GLY A 19 2.720 11.803 -3.115 1.00 1.00 C ATOM 270 C GLY A 19 1.753 10.896 -3.854 1.00 1.00 C ATOM 271 O GLY A 19 1.208 9.958 -3.273 1.00 1.00 O ATOM 0 H GLY A 19 4.189 10.358 -2.742 1.00 1.00 H new ATOM 0 HA2 GLY A 19 2.157 12.515 -2.511 1.00 1.00 H new ATOM 0 HA3 GLY A 19 3.295 12.383 -3.837 1.00 1.00 H new HETATM 275 N ABA A 20 1.535 11.179 -5.136 1.00 1.00 N HETATM 276 CA ABA A 20 0.634 10.404 -5.955 1.00 1.00 C HETATM 277 C ABA A 20 1.191 9.008 -6.252 1.00 1.00 C HETATM 278 O ABA A 20 0.479 8.012 -6.125 1.00 1.00 O HETATM 279 CB ABA A 20 0.377 11.156 -7.255 1.00 1.00 C HETATM 280 CG ABA A 20 0.149 12.942 -7.063 1.00 1.00 C HETATM 0 HG3 ABA A 20 1.044 13.377 -6.619 1.00 1.00 H new HETATM 0 HG2 ABA A 20 -0.707 13.132 -6.415 1.00 1.00 H new HETATM 0 HG1 ABA A 20 -0.028 13.393 -8.039 1.00 1.00 H new HETATM 0 HB3 ABA A 20 -0.511 10.739 -7.731 1.00 1.00 H new HETATM 0 HB2 ABA A 20 1.213 10.981 -7.932 1.00 1.00 H new HETATM 0 HA ABA A 20 -0.299 10.268 -5.409 1.00 1.00 H new ATOM 288 N PRO A 21 2.473 8.914 -6.656 1.00 1.00 N ATOM 289 CA PRO A 21 3.116 7.635 -6.972 1.00 1.00 C ATOM 290 C PRO A 21 3.479 6.855 -5.713 1.00 1.00 C ATOM 291 O PRO A 21 4.647 6.554 -5.467 1.00 1.00 O ATOM 292 CB PRO A 21 4.386 8.042 -7.744 1.00 1.00 C ATOM 293 CG PRO A 21 4.296 9.524 -7.932 1.00 1.00 C ATOM 294 CD PRO A 21 3.402 10.030 -6.839 1.00 1.00 C ATOM 0 HA PRO A 21 2.459 6.977 -7.541 1.00 1.00 H new ATOM 0 HB2 PRO A 21 5.284 7.773 -7.188 1.00 1.00 H new ATOM 0 HB3 PRO A 21 4.440 7.529 -8.704 1.00 1.00 H new ATOM 0 HG2 PRO A 21 5.282 9.985 -7.873 1.00 1.00 H new ATOM 0 HG3 PRO A 21 3.888 9.768 -8.913 1.00 1.00 H new ATOM 0 HD2 PRO A 21 3.958 10.250 -5.928 1.00 1.00 H new ATOM 0 HD3 PRO A 21 2.886 10.946 -7.127 1.00 1.00 H new ATOM 302 N ASN A 22 2.469 6.545 -4.910 1.00 1.00 N ATOM 303 CA ASN A 22 2.676 5.816 -3.664 1.00 1.00 C ATOM 304 C ASN A 22 1.773 4.589 -3.570 1.00 1.00 C ATOM 305 O ASN A 22 0.646 4.681 -3.083 1.00 1.00 O ATOM 306 CB ASN A 22 2.396 6.741 -2.482 1.00 1.00 C ATOM 307 CG ASN A 22 3.297 6.469 -1.298 1.00 1.00 C ATOM 308 OD1 ASN A 22 4.241 5.692 -1.390 1.00 1.00 O ATOM 309 ND2 ASN A 22 3.007 7.114 -0.176 1.00 1.00 N ATOM 0 H ASN A 22 1.496 6.787 -5.099 1.00 1.00 H new ATOM 0 HA ASN A 22 3.711 5.475 -3.643 1.00 1.00 H new ATOM 0 HB2 ASN A 22 2.523 7.776 -2.799 1.00 1.00 H new ATOM 0 HB3 ASN A 22 1.356 6.626 -2.175 1.00 1.00 H new ATOM 0 HD21 ASN A 22 3.580 6.973 0.656 1.00 1.00 H new ATOM 0 HD22 ASN A 22 2.211 7.752 -0.145 1.00 1.00 H new ATOM 316 N SER A 23 2.268 3.440 -4.024 1.00 1.00 N ATOM 317 CA SER A 23 1.483 2.209 -3.961 1.00 1.00 C ATOM 318 C SER A 23 2.300 0.970 -4.330 1.00 1.00 C ATOM 319 O SER A 23 3.055 0.973 -5.302 1.00 1.00 O ATOM 320 CB SER A 23 0.257 2.312 -4.870 1.00 1.00 C ATOM 321 OG SER A 23 0.527 3.120 -6.002 1.00 1.00 O ATOM 0 H SER A 23 3.196 3.335 -4.434 1.00 1.00 H new ATOM 0 HA SER A 23 1.165 2.092 -2.925 1.00 1.00 H new ATOM 0 HB2 SER A 23 -0.044 1.316 -5.194 1.00 1.00 H new ATOM 0 HB3 SER A 23 -0.580 2.732 -4.311 1.00 1.00 H new ATOM 0 HG SER A 23 -0.272 3.168 -6.567 1.00 1.00 H new ATOM 327 N LYS A 24 2.121 -0.093 -3.546 1.00 1.00 N ATOM 328 CA LYS A 24 2.809 -1.358 -3.771 1.00 1.00 C ATOM 329 C LYS A 24 2.209 -2.430 -2.865 1.00 1.00 C ATOM 330 O LYS A 24 1.840 -2.145 -1.733 1.00 1.00 O ATOM 331 CB LYS A 24 4.304 -1.203 -3.495 1.00 1.00 C ATOM 332 CG LYS A 24 5.174 -1.406 -4.722 1.00 1.00 C ATOM 333 CD LYS A 24 6.493 -2.060 -4.353 1.00 1.00 C ATOM 334 CE LYS A 24 6.848 -3.185 -5.312 1.00 1.00 C ATOM 335 NZ LYS A 24 7.994 -3.996 -4.815 1.00 1.00 N ATOM 0 H LYS A 24 1.496 -0.099 -2.740 1.00 1.00 H new ATOM 0 HA LYS A 24 2.682 -1.657 -4.811 1.00 1.00 H new ATOM 0 HB2 LYS A 24 4.489 -0.208 -3.090 1.00 1.00 H new ATOM 0 HB3 LYS A 24 4.599 -1.919 -2.728 1.00 1.00 H new ATOM 0 HG2 LYS A 24 4.647 -2.026 -5.447 1.00 1.00 H new ATOM 0 HG3 LYS A 24 5.362 -0.445 -5.201 1.00 1.00 H new ATOM 0 HD2 LYS A 24 7.285 -1.312 -4.360 1.00 1.00 H new ATOM 0 HD3 LYS A 24 6.434 -2.452 -3.338 1.00 1.00 H new ATOM 0 HE2 LYS A 24 5.981 -3.830 -5.452 1.00 1.00 H new ATOM 0 HE3 LYS A 24 7.095 -2.766 -6.288 1.00 1.00 H new ATOM 0 HZ1 LYS A 24 8.535 -4.365 -5.623 1.00 1.00 H new ATOM 0 HZ2 LYS A 24 8.612 -3.400 -4.228 1.00 1.00 H new ATOM 0 HZ3 LYS A 24 7.637 -4.790 -4.246 1.00 1.00 H new ATOM 349 N CYS A 25 2.082 -3.656 -3.360 1.00 1.00 N ATOM 350 CA CYS A 25 1.495 -4.723 -2.558 1.00 1.00 C ATOM 351 C CYS A 25 2.227 -6.048 -2.736 1.00 1.00 C ATOM 352 O CYS A 25 2.578 -6.434 -3.851 1.00 1.00 O ATOM 353 CB CYS A 25 0.026 -4.894 -2.931 1.00 1.00 C ATOM 354 SG CYS A 25 -1.051 -5.341 -1.531 1.00 1.00 S ATOM 0 H CYS A 25 2.372 -3.933 -4.298 1.00 1.00 H new ATOM 0 HA CYS A 25 1.587 -4.436 -1.511 1.00 1.00 H new ATOM 0 HB2 CYS A 25 -0.336 -3.965 -3.372 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -0.056 -5.664 -3.698 1.00 1.00 H new ATOM 359 N ILE A 26 2.430 -6.751 -1.624 1.00 1.00 N ATOM 360 CA ILE A 26 3.089 -8.044 -1.639 1.00 1.00 C ATOM 361 C ILE A 26 2.306 -9.011 -0.754 1.00 1.00 C ATOM 362 O ILE A 26 1.687 -8.590 0.224 1.00 1.00 O ATOM 363 CB ILE A 26 4.563 -7.923 -1.172 1.00 1.00 C ATOM 364 CG1 ILE A 26 5.438 -8.976 -1.861 1.00 1.00 C ATOM 365 CG2 ILE A 26 4.682 -8.023 0.344 1.00 1.00 C ATOM 366 CD1 ILE A 26 5.211 -10.387 -1.364 1.00 1.00 C ATOM 0 H ILE A 26 2.143 -6.439 -0.696 1.00 1.00 H new ATOM 0 HA ILE A 26 3.108 -8.428 -2.659 1.00 1.00 H new ATOM 0 HB ILE A 26 4.921 -6.935 -1.462 1.00 1.00 H new ATOM 0 HG12 ILE A 26 5.249 -8.945 -2.934 1.00 1.00 H new ATOM 0 HG13 ILE A 26 6.486 -8.715 -1.715 1.00 1.00 H new ATOM 0 HG21 ILE A 26 5.729 -7.934 0.633 1.00 1.00 H new ATOM 0 HG22 ILE A 26 4.108 -7.221 0.808 1.00 1.00 H new ATOM 0 HG23 ILE A 26 4.294 -8.986 0.677 1.00 1.00 H new ATOM 0 HD11 ILE A 26 5.867 -11.072 -1.901 1.00 1.00 H new ATOM 0 HD12 ILE A 26 5.429 -10.437 -0.297 1.00 1.00 H new ATOM 0 HD13 ILE A 26 4.173 -10.671 -1.535 1.00 1.00 H new ATOM 378 N ASN A 27 2.307 -10.295 -1.105 1.00 1.00 N ATOM 379 CA ASN A 27 1.565 -11.299 -0.337 1.00 1.00 C ATOM 380 C ASN A 27 1.668 -11.036 1.164 1.00 1.00 C ATOM 381 O ASN A 27 0.668 -11.064 1.881 1.00 1.00 O ATOM 382 CB ASN A 27 2.086 -12.702 -0.655 1.00 1.00 C ATOM 383 CG ASN A 27 1.180 -13.792 -0.114 1.00 1.00 C ATOM 384 OD1 ASN A 27 1.631 -14.699 0.586 1.00 1.00 O ATOM 385 ND2 ASN A 27 -0.105 -13.710 -0.438 1.00 1.00 N ATOM 0 H ASN A 27 2.810 -10.666 -1.911 1.00 1.00 H new ATOM 0 HA ASN A 27 0.516 -11.230 -0.625 1.00 1.00 H new ATOM 0 HB2 ASN A 27 2.181 -12.815 -1.735 1.00 1.00 H new ATOM 0 HB3 ASN A 27 3.084 -12.820 -0.233 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -0.761 -14.416 -0.104 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -0.436 -12.941 -1.021 1.00 1.00 H new ATOM 392 N ARG A 28 2.885 -10.789 1.627 1.00 1.00 N ATOM 393 CA ARG A 28 3.136 -10.529 3.024 1.00 1.00 C ATOM 394 C ARG A 28 2.301 -9.362 3.555 1.00 1.00 C ATOM 395 O ARG A 28 1.644 -9.490 4.589 1.00 1.00 O ATOM 396 CB ARG A 28 4.625 -10.258 3.254 1.00 1.00 C ATOM 397 CG ARG A 28 5.528 -11.434 2.901 1.00 1.00 C ATOM 398 CD ARG A 28 4.941 -12.761 3.363 1.00 1.00 C ATOM 399 NE ARG A 28 5.903 -13.856 3.252 1.00 1.00 N ATOM 400 CZ ARG A 28 6.764 -14.191 4.212 1.00 1.00 C ATOM 401 NH1 ARG A 28 6.795 -13.518 5.355 1.00 1.00 N ATOM 402 NH2 ARG A 28 7.599 -15.205 4.026 1.00 1.00 N ATOM 0 H ARG A 28 3.719 -10.765 1.041 1.00 1.00 H new ATOM 0 HA ARG A 28 2.839 -11.420 3.577 1.00 1.00 H new ATOM 0 HB2 ARG A 28 4.923 -9.393 2.661 1.00 1.00 H new ATOM 0 HB3 ARG A 28 4.779 -9.995 4.301 1.00 1.00 H new ATOM 0 HG2 ARG A 28 5.683 -11.462 1.822 1.00 1.00 H new ATOM 0 HG3 ARG A 28 6.506 -11.291 3.360 1.00 1.00 H new ATOM 0 HD2 ARG A 28 4.613 -12.671 4.399 1.00 1.00 H new ATOM 0 HD3 ARG A 28 4.058 -12.993 2.768 1.00 1.00 H new ATOM 0 HE ARG A 28 5.916 -14.396 2.387 1.00 1.00 H new ATOM 0 HH11 ARG A 28 6.156 -12.737 5.504 1.00 1.00 H new ATOM 0 HH12 ARG A 28 7.458 -13.782 6.084 1.00 1.00 H new ATOM 0 HH21 ARG A 28 7.581 -15.726 3.149 1.00 1.00 H new ATOM 0 HH22 ARG A 28 8.259 -15.463 4.760 1.00 1.00 H new ATOM 416 N MET A 29 2.333 -8.220 2.863 1.00 1.00 N ATOM 417 CA MET A 29 1.576 -7.054 3.311 1.00 1.00 C ATOM 418 C MET A 29 1.573 -5.947 2.266 1.00 1.00 C ATOM 419 O MET A 29 2.168 -6.076 1.196 1.00 1.00 O ATOM 420 CB MET A 29 2.161 -6.522 4.622 1.00 1.00 C ATOM 421 CG MET A 29 1.115 -5.967 5.576 1.00 1.00 C ATOM 422 SD MET A 29 1.095 -6.822 7.165 1.00 1.00 S ATOM 423 CE MET A 29 0.153 -5.667 8.159 1.00 1.00 C ATOM 0 H MET A 29 2.866 -8.081 2.005 1.00 1.00 H new ATOM 0 HA MET A 29 0.545 -7.371 3.468 1.00 1.00 H new ATOM 0 HB2 MET A 29 2.704 -7.325 5.120 1.00 1.00 H new ATOM 0 HB3 MET A 29 2.885 -5.740 4.396 1.00 1.00 H new ATOM 0 HG2 MET A 29 1.307 -4.907 5.741 1.00 1.00 H new ATOM 0 HG3 MET A 29 0.131 -6.045 5.114 1.00 1.00 H new ATOM 0 HE1 MET A 29 0.054 -6.056 9.173 1.00 1.00 H new ATOM 0 HE2 MET A 29 0.668 -4.707 8.187 1.00 1.00 H new ATOM 0 HE3 MET A 29 -0.837 -5.535 7.723 1.00 1.00 H new ATOM 433 N CYS A 30 0.900 -4.852 2.600 1.00 1.00 N ATOM 434 CA CYS A 30 0.808 -3.698 1.714 1.00 1.00 C ATOM 435 C CYS A 30 2.081 -2.859 1.789 1.00 1.00 C ATOM 436 O CYS A 30 2.837 -2.945 2.757 1.00 1.00 O ATOM 437 CB CYS A 30 -0.405 -2.843 2.089 1.00 1.00 C ATOM 438 SG CYS A 30 -1.564 -2.545 0.715 1.00 1.00 S ATOM 0 H CYS A 30 0.406 -4.739 3.485 1.00 1.00 H new ATOM 0 HA CYS A 30 0.689 -4.057 0.692 1.00 1.00 H new ATOM 0 HB2 CYS A 30 -0.942 -3.331 2.902 1.00 1.00 H new ATOM 0 HB3 CYS A 30 -0.055 -1.883 2.469 1.00 1.00 H new ATOM 443 N LYS A 31 2.306 -2.046 0.763 1.00 1.00 N ATOM 444 CA LYS A 31 3.480 -1.183 0.702 1.00 1.00 C ATOM 445 C LYS A 31 3.205 0.013 -0.199 1.00 1.00 C ATOM 446 O LYS A 31 2.225 0.032 -0.941 1.00 1.00 O ATOM 447 CB LYS A 31 4.701 -1.953 0.185 1.00 1.00 C ATOM 448 CG LYS A 31 4.766 -3.400 0.652 1.00 1.00 C ATOM 449 CD LYS A 31 6.066 -4.069 0.227 1.00 1.00 C ATOM 450 CE LYS A 31 6.258 -4.018 -1.282 1.00 1.00 C ATOM 451 NZ LYS A 31 6.769 -5.308 -1.823 1.00 1.00 N ATOM 0 H LYS A 31 1.686 -1.966 -0.043 1.00 1.00 H new ATOM 0 HA LYS A 31 3.695 -0.832 1.711 1.00 1.00 H new ATOM 0 HB2 LYS A 31 4.694 -1.934 -0.905 1.00 1.00 H new ATOM 0 HB3 LYS A 31 5.606 -1.437 0.507 1.00 1.00 H new ATOM 0 HG2 LYS A 31 4.675 -3.437 1.738 1.00 1.00 H new ATOM 0 HG3 LYS A 31 3.921 -3.953 0.243 1.00 1.00 H new ATOM 0 HD2 LYS A 31 6.906 -3.577 0.718 1.00 1.00 H new ATOM 0 HD3 LYS A 31 6.067 -5.107 0.559 1.00 1.00 H new ATOM 0 HE2 LYS A 31 5.309 -3.775 -1.760 1.00 1.00 H new ATOM 0 HE3 LYS A 31 6.955 -3.218 -1.532 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 7.700 -5.156 -2.261 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 6.858 -5.998 -1.050 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 6.106 -5.672 -2.537 1.00 1.00 H new ATOM 465 N CYS A 32 4.061 1.018 -0.120 1.00 1.00 N ATOM 466 CA CYS A 32 3.891 2.213 -0.918 1.00 1.00 C ATOM 467 C CYS A 32 5.248 2.777 -1.349 1.00 1.00 C ATOM 468 O CYS A 32 6.274 2.473 -0.741 1.00 1.00 O ATOM 469 CB CYS A 32 3.101 3.231 -0.108 1.00 1.00 C ATOM 470 SG CYS A 32 1.362 3.386 -0.629 1.00 1.00 S ATOM 0 H CYS A 32 4.879 1.027 0.489 1.00 1.00 H new ATOM 0 HA CYS A 32 3.341 1.973 -1.828 1.00 1.00 H new ATOM 0 HB2 CYS A 32 3.133 2.949 0.944 1.00 1.00 H new ATOM 0 HB3 CYS A 32 3.585 4.204 -0.192 1.00 1.00 H new ATOM 475 N TYR A 33 5.245 3.595 -2.402 1.00 1.00 N ATOM 476 CA TYR A 33 6.465 4.201 -2.926 1.00 1.00 C ATOM 477 C TYR A 33 7.606 3.192 -3.000 1.00 1.00 C ATOM 478 O TYR A 33 8.569 3.264 -2.235 1.00 1.00 O ATOM 479 CB TYR A 33 6.865 5.394 -2.069 1.00 1.00 C ATOM 480 CG TYR A 33 8.120 6.094 -2.542 1.00 1.00 C ATOM 481 CD1 TYR A 33 8.081 6.980 -3.611 1.00 1.00 C ATOM 482 CD2 TYR A 33 9.343 5.869 -1.921 1.00 1.00 C ATOM 483 CE1 TYR A 33 9.223 7.623 -4.049 1.00 1.00 C ATOM 484 CE2 TYR A 33 10.490 6.508 -2.353 1.00 1.00 C ATOM 485 CZ TYR A 33 10.425 7.383 -3.417 1.00 1.00 C ATOM 486 OH TYR A 33 11.565 8.022 -3.850 1.00 1.00 O ATOM 0 H TYR A 33 4.400 3.854 -2.912 1.00 1.00 H new ATOM 0 HA TYR A 33 6.262 4.542 -3.941 1.00 1.00 H new ATOM 0 HB2 TYR A 33 6.044 6.111 -2.055 1.00 1.00 H new ATOM 0 HB3 TYR A 33 7.013 5.059 -1.042 1.00 1.00 H new ATOM 0 HD1 TYR A 33 7.141 7.170 -4.109 1.00 1.00 H new ATOM 0 HD2 TYR A 33 9.398 5.184 -1.088 1.00 1.00 H new ATOM 0 HE1 TYR A 33 9.175 8.309 -4.881 1.00 1.00 H new ATOM 0 HE2 TYR A 33 11.433 6.323 -1.860 1.00 1.00 H new ATOM 0 HH TYR A 33 12.326 7.744 -3.298 1.00 1.00 H new ATOM 496 N GLY A 34 7.489 2.255 -3.931 1.00 1.00 N ATOM 497 CA GLY A 34 8.513 1.243 -4.101 1.00 1.00 C ATOM 498 C GLY A 34 8.899 1.049 -5.555 1.00 1.00 C ATOM 499 O GLY A 34 9.303 -0.042 -5.957 1.00 1.00 O ATOM 0 H GLY A 34 6.701 2.178 -4.574 1.00 1.00 H new ATOM 0 HA2 GLY A 34 9.396 1.524 -3.528 1.00 1.00 H new ATOM 0 HA3 GLY A 34 8.156 0.297 -3.693 1.00 1.00 H new HETATM 503 N ABA A 35 8.773 2.111 -6.344 1.00 1.00 N HETATM 504 CA ABA A 35 9.110 2.056 -7.762 1.00 1.00 C HETATM 505 C ABA A 35 9.920 3.280 -8.176 1.00 1.00 C HETATM 506 O ABA A 35 9.537 4.403 -7.784 1.00 1.00 O HETATM 507 CB ABA A 35 7.836 1.959 -8.606 1.00 1.00 C HETATM 508 CG ABA A 35 7.494 0.300 -9.237 1.00 1.00 C HETATM 509 OXT ABA A 35 10.931 3.107 -8.889 1.00 1.00 O HETATM 0 HXT ABA A 35 11.350 3.973 -9.078 1.00 1.00 H new HETATM 0 HG3 ABA A 35 7.378 -0.390 -8.401 1.00 1.00 H new HETATM 0 HG2 ABA A 35 8.321 -0.028 -9.866 1.00 1.00 H new HETATM 0 HG1 ABA A 35 6.576 0.316 -9.824 1.00 1.00 H new HETATM 0 HB3 ABA A 35 7.917 2.647 -9.448 1.00 1.00 H new HETATM 0 HB2 ABA A 35 6.989 2.289 -8.005 1.00 1.00 H new HETATM 0 HA ABA A 35 9.718 1.168 -7.933 1.00 1.00 H new HETATM 0 H ABA A 35 9.079 2.902 -5.777 1.00 1.00 H new TER 517 ABA A 35 CONECT 65 354 CONECT 143 438 CONECT 198 470 CONECT 270 275 CONECT 275 270 276 281 CONECT 276 275 277 279 282 CONECT 277 276 278 288 CONECT 278 277 CONECT 279 276 280 283 284 CONECT 280 279 285 286 287 CONECT 281 275 CONECT 282 276 CONECT 283 279 CONECT 284 279 CONECT 285 280 CONECT 286 280 CONECT 287 280 CONECT 288 277 CONECT 354 65 CONECT 438 143 CONECT 470 198 CONECT 498 503 CONECT 503 498 504 510 CONECT 504 503 505 507 511 CONECT 505 504 506 509 CONECT 506 505 CONECT 507 504 508 512 513 CONECT 508 507 514 515 516 CONECT 509 505 CONECT 510 503 CONECT 511 504 CONECT 512 507 CONECT 513 507 CONECT 514 508 CONECT 515 508 CONECT 516 508 END