USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 180 hydrogens (0 hets) HEADER PLANT PROTEIN 05-OCT-01 1K48 TITLE REFINED STRUCTURE AND DISULFIDE PAIRING OF THE KALATA B1 TITLE 2 PEPTIDE COMPND MOL_ID: 1; COMPND 2 MOLECULE: KALATA B1; COMPND 3 CHAIN: A SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: OLDENLANDIA AFFINIS; SOURCE 3 ORGANISM_TAXID: 60225; SOURCE 4 STRAIN: DC; SOURCE 5 OTHER_DETAILS: EXTRACTED FROM AFRICAN PLANT KALATA-KALATA KEYWDS CYCLIC PEPTIDE, CYCLOTIDE, DISULFIDE PAIRING, UTEROTONIC, KEYWDS 2 PLANT PROTEIN EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR L.SKJELDAL,L.GRAN,K.SLETTEN,B.F.VOLKMAN REVDAT 2 24-FEB-09 1K48 1 VERSN REVDAT 1 10-APR-02 1K48 0 JRNL AUTH L.SKJELDAL,L.GRAN,K.SLETTEN,B.F.VOLKMAN JRNL TITL REFINED STRUCTURE AND METAL BINDING SITE OF THE JRNL TITL 2 KALATA B1 PEPTIDE. JRNL REF ARCH.BIOCHEM.BIOPHYS. V. 399 142 2002 JRNL REFN ISSN 0003-9861 JRNL PMID 11888199 JRNL DOI 10.1006/ABBI.2002.2769 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 TITL ELUCIDATION OF THE PRIMARY AND THREE-DIMENSIONAL REMARK 1 TITL 2 STRUCTURE OF THE UTEROTONIC POLYPEPTIDE KALATA B1 REMARK 1 REF BIOCHEMISTRY V. 34 4147 1995 REMARK 1 REFN ISSN 0006-2960 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DYANA 1.5 REMARK 3 AUTHORS : P. GUENTERT REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: STRUCTURES ARE BASED ON A TOTAL OF REMARK 3 333 DISTANCE CONSTRAINTS. THIS INCLUDES 6 UPPER AND 6 LOWER REMARK 3 LIMITS DEFINING 3 DISULFIDE BONDS, AS WELL AS 3 UPPER AND 3 REMARK 3 LOWER LIMITS DEFINING A PEPTIDE BOND CYCLIZING THE PEPTIDE REMARK 3 BACKBONE. RESIDUE NUMBERING FOLLOWS THE ORIGINAL DESCRIPTION REMARK 3 OF CITATION 1, EXCEPT THAT FOR THE PURPOSES OF STRUCTURE REMARK 3 CALCULATIONS, THE N-TERMINAL RESIDUE WAS TAKEN AS ASN8. REMARK 3 THEREFORE, RESIDUES 30-36 IN THIS DEPOSITION CORRESPOND TO REMARK 3 RESIDUES 1-7 IN CITATION 1 AND RELATED PDB ENTRY 1KAL. REMARK 3 STRUCTURES WERE REFINED IN THE ABSENCE OF ANY ARTIFICIAL REMARK 3 CONSTRAINTS DEFINING DISULFIDE BONDS UNTIL ALL NOES HAD BEEN REMARK 3 ASSIGNED AND LOW TARGET FUNCTIONS WERE ACHIEVED (TF=0.6). 15 REMARK 3 ADDITIONAL CALCULATIONS WERE PERFORMED WITH THESE INPUT DATA REMARK 3 AND THE INCLUSION OF CONSTRAINTS DEFINING ALL POSSIBLE REMARK 3 DISULFIDE PAIRING COMBINATIONS. THE STRUCTURES CONTAINING REMARK 3 DISULFIDES BETWEEN [5(34)-13], [17-29] AND [22-27] DISPLAYED REMARK 3 THE LOWEST TARGET FUNCTION (0.74, SECOND LOWEST WAS 1.54). ON REMARK 3 THE BASIS OF THIS RESULT AND ANALYSIS OF NOES OBSERVED BETWEEN REMARK 3 CYS SIDECHAIN PROTONS, THIS DISULFIDE BONDING ARRANGEMENT WAS REMARK 3 ASSUMED TO BE CORRECT AND SERVED AS THE BASIS FOR THIS REMARK 3 DEPOSITION. REMARK 4 REMARK 4 1K48 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 10-OCT-01. REMARK 100 THE RCSB ID CODE IS RCSB014540. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298.00 REMARK 210 PH : 3.00 REMARK 210 IONIC STRENGTH : 0 REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 5 MM KALATA B1, 10% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 750 MHZ REMARK 210 SPECTROMETER MODEL : DMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 2.6, XEASY 1.3.11 REMARK 210 METHOD USED : 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: STRUCTURE WAS DETERMINED USING NOES FROM A SINGLE 100 REMARK 210 MS MIXING TIME NOESY EXPERIMENT 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: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 N ASN A 8 C ARG A 36 1.38 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 CYS A 17 67.60 -153.79 REMARK 500 ASN A 23 -7.96 82.83 REMARK 500 CYS A 29 114.11 -39.32 REMARK 500 TRP A 31 137.04 62.26 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1KAL RELATED DB: PDB REMARK 900 ELUCIDATION OF THE PRIMARY AND THREE-DIMENSIONAL STRUCTURE REMARK 900 OF THE UTEROTONIC POLYPEPTIDE KALATA B1 REMARK 900 RELATED ID: 1JJZ RELATED DB: PDB REMARK 900 REFINED STRUCTURE AND DISULFIDE PAIRING OF THE KALATA B1 REMARK 900 PEPTIDE DBREF 1K48 A 8 15 UNP P56254 KAB1_OLDAF 22 29 DBREF 1K48 A 16 36 UNP P56254 KAB1_OLDAF 1 21 SEQRES 1 A 29 ASN GLY LEU PRO VAL CYS GLY GLU THR CYS VAL GLY GLY SEQRES 2 A 29 THR CYS ASN THR PRO GLY CYS THR CYS SER TRP PRO VAL SEQRES 3 A 29 CYS THR ARG SSBOND *** CYS A 13 CYS A 34 1555 1555 1.98 SSBOND *** CYS A 17 CYS A 29 1555 1555 2.11 SSBOND *** CYS A 22 CYS A 27 1555 1555 2.06 CISPEP 1 TRP A 31 PRO A 32 0 -0.04 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 8 ASN : amide:sc= -0.0156 X(o=-0.016,f=-0.087) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.0175 X(o=-0.018,f=-0.44) USER MOD Single : A 24 THR OG1 : rot 180:sc= -1.64! USER MOD Single : A 28 THR OG1 : rot 20:sc= 0.0613 USER MOD Single : A 30 SER OG : rot -3:sc= 0.139! USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0838 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 8 -6.634 1.313 3.778 1.00 0.00 N ATOM 2 CA ASN A 8 -6.934 1.527 5.184 1.00 0.00 C ATOM 3 C ASN A 8 -6.669 0.235 5.959 1.00 0.00 C ATOM 4 O ASN A 8 -7.151 0.068 7.078 1.00 0.00 O ATOM 5 CB ASN A 8 -8.404 1.903 5.382 1.00 0.00 C ATOM 6 CG ASN A 8 -8.552 3.399 5.673 1.00 0.00 C ATOM 7 OD1 ASN A 8 -7.958 3.939 6.593 1.00 0.00 O ATOM 8 ND2 ASN A 8 -9.373 4.033 4.843 1.00 0.00 N ATOM 0 HA ASN A 8 -6.302 2.339 5.544 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.973 1.644 4.489 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.823 1.325 6.206 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.539 5.033 4.955 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -9.838 3.520 4.094 1.00 0.00 H new ATOM 15 N GLY A 9 -5.903 -0.646 5.334 1.00 0.00 N ATOM 16 CA GLY A 9 -5.567 -1.918 5.951 1.00 0.00 C ATOM 17 C GLY A 9 -5.695 -3.066 4.947 1.00 0.00 C ATOM 18 O GLY A 9 -4.920 -4.021 4.989 1.00 0.00 O ATOM 0 H GLY A 9 -5.505 -0.504 4.406 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.549 -1.881 6.338 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.225 -2.099 6.801 1.00 0.00 H new ATOM 22 N LEU A 10 -6.676 -2.934 4.067 1.00 0.00 N ATOM 23 CA LEU A 10 -6.915 -3.948 3.054 1.00 0.00 C ATOM 24 C LEU A 10 -5.730 -3.984 2.086 1.00 0.00 C ATOM 25 O LEU A 10 -5.460 -3.005 1.393 1.00 0.00 O ATOM 26 CB LEU A 10 -8.262 -3.713 2.368 1.00 0.00 C ATOM 27 CG LEU A 10 -9.504 -4.012 3.211 1.00 0.00 C ATOM 28 CD1 LEU A 10 -10.678 -3.126 2.789 1.00 0.00 C ATOM 29 CD2 LEU A 10 -9.860 -5.499 3.155 1.00 0.00 C ATOM 0 H LEU A 10 -7.315 -2.140 4.034 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.984 -4.935 3.511 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.307 -2.673 2.046 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.301 -4.327 1.468 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.277 -3.774 4.250 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.548 -3.358 3.403 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.409 -2.078 2.922 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -10.914 -3.310 1.741 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -10.746 -5.684 3.762 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -10.061 -5.786 2.123 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -9.027 -6.087 3.540 1.00 0.00 H new ATOM 41 N PRO A 11 -5.036 -5.154 2.071 1.00 0.00 N ATOM 42 CA PRO A 11 -3.886 -5.330 1.200 1.00 0.00 C ATOM 43 C PRO A 11 -4.325 -5.531 -0.252 1.00 0.00 C ATOM 44 O PRO A 11 -4.068 -6.578 -0.844 1.00 0.00 O ATOM 45 CB PRO A 11 -3.144 -6.530 1.767 1.00 0.00 C ATOM 46 CG PRO A 11 -4.145 -7.261 2.646 1.00 0.00 C ATOM 47 CD PRO A 11 -5.328 -6.334 2.879 1.00 0.00 C ATOM 0 HA PRO A 11 -3.239 -4.453 1.174 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.780 -7.177 0.969 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.275 -6.215 2.344 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.472 -8.183 2.166 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -3.687 -7.541 3.595 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.264 -6.802 2.574 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.429 -6.077 3.934 1.00 0.00 H new ATOM 55 N VAL A 12 -4.978 -4.509 -0.786 1.00 0.00 N ATOM 56 CA VAL A 12 -5.455 -4.559 -2.157 1.00 0.00 C ATOM 57 C VAL A 12 -5.143 -3.230 -2.850 1.00 0.00 C ATOM 58 O VAL A 12 -5.766 -2.888 -3.854 1.00 0.00 O ATOM 59 CB VAL A 12 -6.944 -4.911 -2.183 1.00 0.00 C ATOM 60 CG1 VAL A 12 -7.194 -6.278 -1.543 1.00 0.00 C ATOM 61 CG2 VAL A 12 -7.775 -3.824 -1.497 1.00 0.00 C ATOM 0 H VAL A 12 -5.188 -3.641 -0.293 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.940 -5.344 -2.711 1.00 0.00 H new ATOM 0 HB VAL A 12 -7.259 -4.966 -3.225 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -8.260 -6.505 -1.574 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.644 -7.043 -2.092 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.856 -6.262 -0.507 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.830 -4.098 -1.529 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.457 -3.724 -0.459 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.631 -2.875 -2.014 1.00 0.00 H new ATOM 71 N CYS A 13 -4.178 -2.518 -2.287 1.00 0.00 N ATOM 72 CA CYS A 13 -3.776 -1.236 -2.837 1.00 0.00 C ATOM 73 C CYS A 13 -3.302 -1.457 -4.275 1.00 0.00 C ATOM 74 O CYS A 13 -3.630 -0.677 -5.168 1.00 0.00 O ATOM 75 CB CYS A 13 -2.702 -0.563 -1.979 1.00 0.00 C ATOM 76 SG CYS A 13 -2.036 0.997 -2.666 1.00 0.00 S ATOM 0 H CYS A 13 -3.663 -2.805 -1.455 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.627 -0.555 -2.837 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.119 -0.360 -0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.878 -1.263 -1.839 1.00 0.00 H new ATOM 81 N GLY A 14 -2.536 -2.524 -4.454 1.00 0.00 N ATOM 82 CA GLY A 14 -2.015 -2.858 -5.768 1.00 0.00 C ATOM 83 C GLY A 14 -0.609 -2.285 -5.962 1.00 0.00 C ATOM 84 O GLY A 14 0.044 -2.558 -6.967 1.00 0.00 O ATOM 0 H GLY A 14 -2.264 -3.168 -3.711 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -1.990 -3.941 -5.889 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.681 -2.467 -6.537 1.00 0.00 H new ATOM 88 N GLU A 15 -0.185 -1.501 -4.981 1.00 0.00 N ATOM 89 CA GLU A 15 1.131 -0.887 -5.031 1.00 0.00 C ATOM 90 C GLU A 15 1.972 -1.335 -3.834 1.00 0.00 C ATOM 91 O GLU A 15 1.433 -1.818 -2.838 1.00 0.00 O ATOM 92 CB GLU A 15 1.023 0.638 -5.085 1.00 0.00 C ATOM 93 CG GLU A 15 0.825 1.124 -6.522 1.00 0.00 C ATOM 94 CD GLU A 15 -0.120 0.197 -7.289 1.00 0.00 C ATOM 95 OE1 GLU A 15 -1.283 0.034 -6.894 1.00 0.00 O ATOM 96 OE2 GLU A 15 0.394 -0.363 -8.331 1.00 0.00 O ATOM 0 H GLU A 15 -0.729 -1.277 -4.148 1.00 0.00 H new ATOM 0 HA GLU A 15 1.629 -1.216 -5.943 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.188 0.969 -4.467 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.925 1.085 -4.667 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.421 2.136 -6.515 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.788 1.169 -7.030 1.00 0.00 H new ATOM 104 N THR A 16 3.278 -1.159 -3.969 1.00 0.00 N ATOM 105 CA THR A 16 4.198 -1.540 -2.911 1.00 0.00 C ATOM 106 C THR A 16 4.892 -0.303 -2.337 1.00 0.00 C ATOM 107 O THR A 16 4.714 0.804 -2.844 1.00 0.00 O ATOM 108 CB THR A 16 5.172 -2.573 -3.480 1.00 0.00 C ATOM 109 OG1 THR A 16 4.437 -3.206 -4.524 1.00 0.00 O ATOM 110 CG2 THR A 16 5.467 -3.705 -2.494 1.00 0.00 C ATOM 0 H THR A 16 3.721 -0.757 -4.795 1.00 0.00 H new ATOM 0 HA THR A 16 3.670 -1.996 -2.074 1.00 0.00 H new ATOM 0 HB THR A 16 6.104 -2.079 -3.756 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.995 -3.890 -4.949 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.163 -4.410 -2.948 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.908 -3.292 -1.587 1.00 0.00 H new ATOM 0 HG23 THR A 16 4.540 -4.221 -2.244 1.00 0.00 H new ATOM 118 N CYS A 17 5.667 -0.532 -1.287 1.00 0.00 N ATOM 119 CA CYS A 17 6.388 0.550 -0.639 1.00 0.00 C ATOM 120 C CYS A 17 7.627 -0.037 0.041 1.00 0.00 C ATOM 121 O CYS A 17 7.716 -0.054 1.267 1.00 0.00 O ATOM 122 CB CYS A 17 5.500 1.309 0.350 1.00 0.00 C ATOM 123 SG CYS A 17 4.653 0.256 1.585 1.00 0.00 S ATOM 0 H CYS A 17 5.811 -1.451 -0.869 1.00 0.00 H new ATOM 0 HA CYS A 17 6.697 1.282 -1.385 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.111 2.042 0.876 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.748 1.864 -0.211 1.00 0.00 H new ATOM 128 N VAL A 18 8.550 -0.504 -0.786 1.00 0.00 N ATOM 129 CA VAL A 18 9.779 -1.091 -0.280 1.00 0.00 C ATOM 130 C VAL A 18 10.700 0.022 0.225 1.00 0.00 C ATOM 131 O VAL A 18 11.587 -0.224 1.041 1.00 0.00 O ATOM 132 CB VAL A 18 10.427 -1.960 -1.360 1.00 0.00 C ATOM 133 CG1 VAL A 18 11.441 -2.930 -0.749 1.00 0.00 C ATOM 134 CG2 VAL A 18 9.368 -2.711 -2.168 1.00 0.00 C ATOM 0 H VAL A 18 8.472 -0.488 -1.803 1.00 0.00 H new ATOM 0 HA VAL A 18 9.570 -1.748 0.564 1.00 0.00 H new ATOM 0 HB VAL A 18 10.964 -1.301 -2.042 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.887 -3.535 -1.538 1.00 0.00 H new ATOM 0 HG12 VAL A 18 12.222 -2.366 -0.239 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.937 -3.580 -0.034 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.855 -3.321 -2.929 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.791 -3.353 -1.503 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.702 -1.995 -2.649 1.00 0.00 H new ATOM 144 N GLY A 19 10.459 1.222 -0.283 1.00 0.00 N ATOM 145 CA GLY A 19 11.256 2.373 0.106 1.00 0.00 C ATOM 146 C GLY A 19 10.538 3.202 1.172 1.00 0.00 C ATOM 147 O GLY A 19 11.115 4.128 1.737 1.00 0.00 O ATOM 0 H GLY A 19 9.723 1.422 -0.961 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.221 2.039 0.488 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.457 2.993 -0.768 1.00 0.00 H new ATOM 151 N GLY A 20 9.287 2.838 1.414 1.00 0.00 N ATOM 152 CA GLY A 20 8.482 3.537 2.403 1.00 0.00 C ATOM 153 C GLY A 20 7.586 4.585 1.739 1.00 0.00 C ATOM 154 O GLY A 20 7.130 5.522 2.395 1.00 0.00 O ATOM 0 H GLY A 20 8.811 2.069 0.943 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.867 2.821 2.949 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.133 4.019 3.132 1.00 0.00 H new ATOM 158 N THR A 21 7.361 4.393 0.448 1.00 0.00 N ATOM 159 CA THR A 21 6.528 5.310 -0.311 1.00 0.00 C ATOM 160 C THR A 21 5.677 4.543 -1.324 1.00 0.00 C ATOM 161 O THR A 21 6.145 4.214 -2.413 1.00 0.00 O ATOM 162 CB THR A 21 7.442 6.356 -0.954 1.00 0.00 C ATOM 163 OG1 THR A 21 7.194 7.541 -0.203 1.00 0.00 O ATOM 164 CG2 THR A 21 7.007 6.718 -2.375 1.00 0.00 C ATOM 0 H THR A 21 7.741 3.616 -0.092 1.00 0.00 H new ATOM 0 HA THR A 21 5.820 5.828 0.335 1.00 0.00 H new ATOM 0 HB THR A 21 8.466 5.983 -0.972 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.747 8.271 -0.551 1.00 0.00 H new ATOM 0 HG21 THR A 21 7.688 7.463 -2.785 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.027 5.825 -3.000 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.996 7.124 -2.354 1.00 0.00 H new ATOM 172 N CYS A 22 4.440 4.279 -0.929 1.00 0.00 N ATOM 173 CA CYS A 22 3.518 3.556 -1.789 1.00 0.00 C ATOM 174 C CYS A 22 3.564 4.188 -3.182 1.00 0.00 C ATOM 175 O CYS A 22 3.472 3.487 -4.188 1.00 0.00 O ATOM 176 CB CYS A 22 2.100 3.545 -1.214 1.00 0.00 C ATOM 177 SG CYS A 22 1.524 5.153 -0.559 1.00 0.00 S ATOM 0 H CYS A 22 4.055 4.553 -0.025 1.00 0.00 H new ATOM 0 HA CYS A 22 3.821 2.511 -1.855 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.410 3.218 -1.992 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.053 2.805 -0.415 1.00 0.00 H new ATOM 182 N ASN A 23 3.707 5.505 -3.194 1.00 0.00 N ATOM 183 CA ASN A 23 3.767 6.239 -4.447 1.00 0.00 C ATOM 184 C ASN A 23 2.345 6.495 -4.952 1.00 0.00 C ATOM 185 O ASN A 23 2.149 7.227 -5.920 1.00 0.00 O ATOM 186 CB ASN A 23 4.511 5.441 -5.518 1.00 0.00 C ATOM 187 CG ASN A 23 5.410 6.354 -6.356 1.00 0.00 C ATOM 188 OD1 ASN A 23 5.152 7.533 -6.528 1.00 0.00 O ATOM 189 ND2 ASN A 23 6.475 5.743 -6.867 1.00 0.00 N ATOM 0 H ASN A 23 3.783 6.083 -2.357 1.00 0.00 H new ATOM 0 HA ASN A 23 4.294 7.175 -4.264 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.114 4.665 -5.046 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.793 4.937 -6.166 1.00 0.00 H new ATOM 0 HD21 ASN A 23 7.135 6.265 -7.442 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.631 4.752 -6.683 1.00 0.00 H new ATOM 196 N THR A 24 1.391 5.878 -4.271 1.00 0.00 N ATOM 197 CA THR A 24 -0.007 6.029 -4.638 1.00 0.00 C ATOM 198 C THR A 24 -0.779 6.735 -3.521 1.00 0.00 C ATOM 199 O THR A 24 -0.468 6.564 -2.343 1.00 0.00 O ATOM 200 CB THR A 24 -0.561 4.643 -4.976 1.00 0.00 C ATOM 201 OG1 THR A 24 -1.930 4.883 -5.287 1.00 0.00 O ATOM 202 CG2 THR A 24 -0.611 3.720 -3.757 1.00 0.00 C ATOM 0 H THR A 24 1.558 5.273 -3.467 1.00 0.00 H new ATOM 0 HA THR A 24 -0.117 6.663 -5.518 1.00 0.00 H new ATOM 0 HB THR A 24 0.053 4.186 -5.752 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.366 4.037 -5.520 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.012 2.750 -4.051 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.395 3.591 -3.357 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.252 4.160 -2.993 1.00 0.00 H new ATOM 210 N PRO A 25 -1.795 7.535 -3.941 1.00 0.00 N ATOM 211 CA PRO A 25 -2.613 8.268 -2.989 1.00 0.00 C ATOM 212 C PRO A 25 -3.595 7.335 -2.277 1.00 0.00 C ATOM 213 O PRO A 25 -3.667 6.148 -2.591 1.00 0.00 O ATOM 214 CB PRO A 25 -3.306 9.343 -3.812 1.00 0.00 C ATOM 215 CG PRO A 25 -3.214 8.884 -5.258 1.00 0.00 C ATOM 216 CD PRO A 25 -2.192 7.762 -5.327 1.00 0.00 C ATOM 0 HA PRO A 25 -2.026 8.715 -2.187 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -4.345 9.461 -3.505 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -2.822 10.310 -3.678 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -4.185 8.538 -5.611 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.917 9.711 -5.903 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -2.621 6.862 -5.768 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -1.337 8.042 -5.943 1.00 0.00 H new ATOM 224 N GLY A 26 -4.327 7.907 -1.333 1.00 0.00 N ATOM 225 CA GLY A 26 -5.301 7.141 -0.574 1.00 0.00 C ATOM 226 C GLY A 26 -4.806 5.715 -0.329 1.00 0.00 C ATOM 227 O GLY A 26 -5.556 4.756 -0.505 1.00 0.00 O ATOM 0 H GLY A 26 -4.265 8.892 -1.076 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.492 7.632 0.380 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.248 7.114 -1.114 1.00 0.00 H new ATOM 231 N CYS A 27 -3.547 5.619 0.072 1.00 0.00 N ATOM 232 CA CYS A 27 -2.945 4.325 0.344 1.00 0.00 C ATOM 233 C CYS A 27 -2.476 4.310 1.800 1.00 0.00 C ATOM 234 O CYS A 27 -2.463 5.345 2.463 1.00 0.00 O ATOM 235 CB CYS A 27 -1.803 4.019 -0.628 1.00 0.00 C ATOM 236 SG CYS A 27 -0.127 4.117 0.102 1.00 0.00 S ATOM 0 H CYS A 27 -2.927 6.416 0.215 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.683 3.537 0.194 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.949 3.018 -1.035 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.861 4.715 -1.465 1.00 0.00 H new ATOM 241 N THR A 28 -2.100 3.122 2.254 1.00 0.00 N ATOM 242 CA THR A 28 -1.632 2.958 3.620 1.00 0.00 C ATOM 243 C THR A 28 -0.424 2.020 3.658 1.00 0.00 C ATOM 244 O THR A 28 -0.524 0.891 4.135 1.00 0.00 O ATOM 245 CB THR A 28 -2.808 2.469 4.468 1.00 0.00 C ATOM 246 OG1 THR A 28 -3.418 3.668 4.938 1.00 0.00 O ATOM 247 CG2 THR A 28 -2.354 1.758 5.743 1.00 0.00 C ATOM 0 H THR A 28 -2.110 2.265 1.700 1.00 0.00 H new ATOM 0 HA THR A 28 -1.285 3.904 4.036 1.00 0.00 H new ATOM 0 HB THR A 28 -3.426 1.794 3.877 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.146 4.418 4.369 1.00 0.00 H new ATOM 0 HG21 THR A 28 -3.227 1.431 6.308 1.00 0.00 H new ATOM 0 HG22 THR A 28 -1.747 0.892 5.480 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.764 2.443 6.351 1.00 0.00 H new ATOM 255 N CYS A 29 0.692 2.523 3.152 1.00 0.00 N ATOM 256 CA CYS A 29 1.919 1.745 3.123 1.00 0.00 C ATOM 257 C CYS A 29 2.018 0.956 4.431 1.00 0.00 C ATOM 258 O CYS A 29 2.159 1.541 5.504 1.00 0.00 O ATOM 259 CB CYS A 29 3.146 2.630 2.896 1.00 0.00 C ATOM 260 SG CYS A 29 4.753 1.769 3.049 1.00 0.00 S ATOM 0 H CYS A 29 0.772 3.461 2.758 1.00 0.00 H new ATOM 0 HA CYS A 29 1.893 1.052 2.282 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.079 3.071 1.901 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.121 3.452 3.611 1.00 0.00 H new ATOM 265 N SER A 30 1.940 -0.360 4.298 1.00 0.00 N ATOM 266 CA SER A 30 2.020 -1.234 5.456 1.00 0.00 C ATOM 267 C SER A 30 3.213 -2.181 5.316 1.00 0.00 C ATOM 268 O SER A 30 3.599 -2.846 6.276 1.00 0.00 O ATOM 269 CB SER A 30 0.726 -2.033 5.632 1.00 0.00 C ATOM 270 OG SER A 30 0.911 -3.169 6.473 1.00 0.00 O ATOM 0 H SER A 30 1.822 -0.842 3.407 1.00 0.00 H new ATOM 0 HA SER A 30 2.158 -0.615 6.343 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.043 -1.388 6.057 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.365 -2.359 4.656 1.00 0.00 H new ATOM 0 HG SER A 30 1.854 -3.234 6.733 1.00 0.00 H new ATOM 276 N TRP A 31 3.765 -2.212 4.112 1.00 0.00 N ATOM 277 CA TRP A 31 4.907 -3.066 3.833 1.00 0.00 C ATOM 278 C TRP A 31 4.473 -4.518 4.042 1.00 0.00 C ATOM 279 O TRP A 31 3.784 -4.831 5.013 1.00 0.00 O ATOM 280 CB TRP A 31 6.110 -2.671 4.693 1.00 0.00 C ATOM 281 CG TRP A 31 7.391 -2.422 3.894 1.00 0.00 C ATOM 282 CD1 TRP A 31 7.906 -1.246 3.508 1.00 0.00 C ATOM 283 CD2 TRP A 31 8.302 -3.423 3.397 1.00 0.00 C ATOM 284 NE1 TRP A 31 9.079 -1.416 2.802 1.00 0.00 N ATOM 285 CE2 TRP A 31 9.328 -2.782 2.731 1.00 0.00 C ATOM 286 CE3 TRP A 31 8.262 -4.824 3.506 1.00 0.00 C ATOM 287 CZ2 TRP A 31 10.390 -3.462 2.123 1.00 0.00 C ATOM 288 CZ3 TRP A 31 9.331 -5.489 2.892 1.00 0.00 C ATOM 289 CH2 TRP A 31 10.371 -4.859 2.218 1.00 0.00 C ATOM 0 H TRP A 31 3.442 -1.659 3.318 1.00 0.00 H new ATOM 0 HA TRP A 31 5.236 -2.946 2.801 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.863 -1.770 5.254 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.296 -3.459 5.423 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.459 -0.287 3.723 1.00 0.00 H new ATOM 0 HE1 TRP A 31 9.657 -0.676 2.405 1.00 0.00 H new ATOM 0 HE3 TRP A 31 7.470 -5.346 4.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 11.181 -2.937 1.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 9.349 -6.568 2.946 1.00 0.00 H new ATOM 0 HH2 TRP A 31 11.160 -5.444 1.770 1.00 0.00 H new ATOM 300 N PRO A 32 4.906 -5.390 3.093 1.00 0.00 N ATOM 301 CA PRO A 32 5.719 -4.938 1.976 1.00 0.00 C ATOM 302 C PRO A 32 4.869 -4.186 0.949 1.00 0.00 C ATOM 303 O PRO A 32 5.394 -3.405 0.156 1.00 0.00 O ATOM 304 CB PRO A 32 6.351 -6.199 1.414 1.00 0.00 C ATOM 305 CG PRO A 32 5.513 -7.355 1.935 1.00 0.00 C ATOM 306 CD PRO A 32 4.635 -6.824 3.057 1.00 0.00 C ATOM 0 HA PRO A 32 6.486 -4.224 2.276 1.00 0.00 H new ATOM 0 HB2 PRO A 32 6.356 -6.181 0.324 1.00 0.00 H new ATOM 0 HB3 PRO A 32 7.388 -6.293 1.736 1.00 0.00 H new ATOM 0 HG2 PRO A 32 4.901 -7.773 1.136 1.00 0.00 H new ATOM 0 HG3 PRO A 32 6.154 -8.158 2.299 1.00 0.00 H new ATOM 0 HD2 PRO A 32 3.581 -7.023 2.863 1.00 0.00 H new ATOM 0 HD3 PRO A 32 4.879 -7.297 4.008 1.00 0.00 H new ATOM 314 N VAL A 33 3.571 -4.449 0.996 1.00 0.00 N ATOM 315 CA VAL A 33 2.645 -3.807 0.080 1.00 0.00 C ATOM 316 C VAL A 33 1.744 -2.847 0.861 1.00 0.00 C ATOM 317 O VAL A 33 1.425 -3.097 2.022 1.00 0.00 O ATOM 318 CB VAL A 33 1.859 -4.865 -0.697 1.00 0.00 C ATOM 319 CG1 VAL A 33 1.402 -4.325 -2.053 1.00 0.00 C ATOM 320 CG2 VAL A 33 2.681 -6.145 -0.865 1.00 0.00 C ATOM 0 H VAL A 33 3.139 -5.098 1.654 1.00 0.00 H new ATOM 0 HA VAL A 33 3.187 -3.216 -0.659 1.00 0.00 H new ATOM 0 HB VAL A 33 0.969 -5.112 -0.119 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.846 -5.098 -2.584 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.761 -3.456 -1.902 1.00 0.00 H new ATOM 0 HG13 VAL A 33 2.273 -4.036 -2.642 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.099 -6.881 -1.421 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.597 -5.920 -1.411 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.932 -6.547 0.116 1.00 0.00 H new ATOM 330 N CYS A 34 1.360 -1.770 0.192 1.00 0.00 N ATOM 331 CA CYS A 34 0.503 -0.772 0.808 1.00 0.00 C ATOM 332 C CYS A 34 -0.924 -1.325 0.850 1.00 0.00 C ATOM 333 O CYS A 34 -1.225 -2.325 0.201 1.00 0.00 O ATOM 334 CB CYS A 34 0.575 0.568 0.073 1.00 0.00 C ATOM 335 SG CYS A 34 -0.709 0.810 -1.209 1.00 0.00 S ATOM 0 H CYS A 34 1.627 -1.567 -0.771 1.00 0.00 H new ATOM 0 HA CYS A 34 0.845 -0.572 1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.495 1.372 0.804 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.556 0.658 -0.394 1.00 0.00 H new ATOM 340 N THR A 35 -1.764 -0.647 1.620 1.00 0.00 N ATOM 341 CA THR A 35 -3.151 -1.057 1.755 1.00 0.00 C ATOM 342 C THR A 35 -4.081 0.147 1.594 1.00 0.00 C ATOM 343 O THR A 35 -3.623 1.286 1.541 1.00 0.00 O ATOM 344 CB THR A 35 -3.305 -1.768 3.101 1.00 0.00 C ATOM 345 OG1 THR A 35 -2.747 -0.855 4.042 1.00 0.00 O ATOM 346 CG2 THR A 35 -2.415 -3.008 3.214 1.00 0.00 C ATOM 0 H THR A 35 -1.510 0.183 2.156 1.00 0.00 H new ATOM 0 HA THR A 35 -3.435 -1.755 0.968 1.00 0.00 H new ATOM 0 HB THR A 35 -4.347 -2.055 3.242 1.00 0.00 H new ATOM 0 HG1 THR A 35 -2.807 -1.236 4.943 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.563 -3.475 4.188 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.677 -3.717 2.428 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.370 -2.717 3.106 1.00 0.00 H new ATOM 354 N ARG A 36 -5.371 -0.148 1.521 1.00 0.00 N ATOM 355 CA ARG A 36 -6.370 0.896 1.367 1.00 0.00 C ATOM 356 C ARG A 36 -7.264 0.961 2.606 1.00 0.00 C ATOM 357 O ARG A 36 -8.486 0.859 2.499 1.00 0.00 O ATOM 358 CB ARG A 36 -7.237 0.649 0.131 1.00 0.00 C ATOM 359 CG ARG A 36 -7.533 1.960 -0.601 1.00 0.00 C ATOM 360 CD ARG A 36 -8.565 1.748 -1.710 1.00 0.00 C ATOM 361 NE ARG A 36 -9.933 1.799 -1.145 1.00 0.00 N ATOM 362 CZ ARG A 36 -11.029 2.093 -1.857 1.00 0.00 C ATOM 363 NH1 ARG A 36 -10.926 2.366 -3.164 1.00 0.00 N ATOM 364 NH2 ARG A 36 -12.229 2.117 -1.260 1.00 0.00 N ATOM 0 H ARG A 36 -5.747 -1.095 1.566 1.00 0.00 H new ATOM 0 HA ARG A 36 -5.845 1.843 1.245 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -6.729 -0.041 -0.542 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -8.172 0.174 0.427 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -7.903 2.701 0.108 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -6.612 2.358 -1.027 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -8.450 2.515 -2.476 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.398 0.786 -2.194 1.00 0.00 H new ATOM 0 HE ARG A 36 -10.048 1.598 -0.152 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -10.013 2.350 -3.618 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -11.761 2.590 -3.706 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -12.307 1.911 -0.264 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -13.064 2.341 -1.802 1.00 0.00 H new TER 378 ARG A 36 CONECT 76 335 CONECT 123 260 CONECT 177 236 CONECT 236 177 CONECT 260 123 CONECT 335 76 END