USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 102 hydrogens (0 hets) HEADER ELECTRON TRANSPORT 16-DEC-03 1RWD TITLE BACKBONE NMR STRUCTURE OF A MUTANT P. FURIOSUS RUBREDOXIN TITLE 2 USING RESIDUAL DIPOLAR COUPLINGS COMPND MOL_ID: 1; COMPND 2 MOLECULE: RUBREDOXIN; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: RD; COMPND 5 ENGINEERED: YES; COMPND 6 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS FURIOSUS; SOURCE 3 ORGANISM_TAXID: 2261; SOURCE 4 GENE: RUB, PF1282; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: NCM533; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PTRC99A KEYWDS NMR, RESIDUAL DIPOLAR COUPLINGS, STRUCTURAL GENOMICS, PSI, KEYWDS 2 PROTEIN STRUCTURE INITIATIVE, SOUTHEAST COLLABORATORY FOR KEYWDS 3 STRUCTURAL GENOMICS, SECSG, ELECTRON TRANSPORT EXPDTA SOLUTION NMR AUTHOR F.TIAN,H.VALAFAR,J.H.PRESTEGARD,SOUTHEAST COLLABORATORY FOR AUTHOR 2 STRUCTURAL GENOMICS (SECSG) REVDAT 3 24-FEB-09 1RWD 1 VERSN REVDAT 2 01-FEB-05 1RWD 1 AUTHOR KEYWDS REMARK REVDAT 1 23-DEC-03 1RWD 0 SPRSDE 23-DEC-03 1RWD 1M2Y JRNL AUTH F.TIAN,H.VALAFAR,J.H.PRESTEGARD JRNL TITL A DIPOLAR COUPLING BASED STRATEGY FOR SIMULTANEOUS JRNL TITL 2 RESONANCE ASSIGNMENT AND STRUCTURE DETERMINATION JRNL TITL 3 OF PROTEIN BACKBONES JRNL REF J.AM.CHEM.SOC. V. 123 11791 2001 JRNL REFN ISSN 0002-7863 JRNL PMID 11716736 JRNL DOI 10.1021/JA011806H REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XPLOR-NIH 2.9.1 REMARK 3 AUTHORS : SCHWIETERS, C.D., KUSZEWSKI, J.J., TJANDRA, N. REMARK 3 & CLORE, G.M. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: RDCS WERE USED IN THE INITIAL REMARK 3 ASSEMBLY OF 6 FRAGMENTS. RDCS FROM TWO MEDIA WERE USED TO SET REMARK 3 RELATIVE ORIENTATION OF FRAGMENTS. TRANSLATIONAL RELATIONSHIPS REMARK 3 OF FRAGMENTS WERE DICTATED BY SEQUENCE CONNECTIVITIES. THE REMARK 3 ASSEMBLED STRUCTURE WAS MINIMIZED USING A MOLECULAR FORCE REMARK 3 FIELD AND RDC ERROR FUNCTION. ALL SIDECHAIN ATOMS BEYOND CB REMARK 3 ARE MISSING. REMARK 4 REMARK 4 1RWD COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-DEC-03. REMARK 100 THE RCSB ID CODE IS RCSB021090. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298; 298 REMARK 210 PH : 6.3; 6.3 REMARK 210 IONIC STRENGTH : 100 MM NACL; 50 MM NACL REMARK 210 PRESSURE : AMBIENT; AMBIENT REMARK 210 SAMPLE CONTENTS : 4.5 MM RUBREDOXIN U-15N; 50 REMARK 210 MM NA PHOSPHATE; 100 MM NACL; REMARK 210 PH 6.3; 2.5 MM RUBREDOXIN U- REMARK 210 15N; 50 MM NA PHOSPHATE ; 50 REMARK 210 MM NACL; PH 6.3; 7% BICELLE REMARK 210 (3:1 DMPC:DHPC WITH 4% CTAB REMARK 210 RELATIVE TO DMPC); 4.5 MM REMARK 210 RUBREDOXIN U-15N; 50 MM NA REMARK 210 PHOSPHATE; 100 MM NACL; PH REMARK 210 6.3; PF1 PHAGE SAMPLE REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : SOFT HNCA-E.COSY, MODIFIED REMARK 210 HNCO, PHASE-MODULATED HSQC REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ, 800 MHZ REMARK 210 SPECTROMETER MODEL : INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : REDCRAFT 1.0, REDCAT 1.0 REMARK 210 METHOD USED : RDC DIRECTED FRAGMENT ASSEMBLY 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: STRUCTURE WAS DETERMINED USING RESIDUAL DIPOLAR REMARK 210 COUPLINGS FROM BACKBONE ATOM PAIRS; MODELED AS AN ALA-GLY REMARK 210 POLYPEPTIDE 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 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 RES C SSSEQI REMARK 465 LEU A 51 REMARK 465 GLU A 52 REMARK 465 ASP A 53 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 LYS A 28 C PHE A 29 N -0.139 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 ILE A 7 -66.33 -98.20 REMARK 500 TYR A 10 144.14 -25.69 REMARK 500 TYR A 12 34.07 -75.80 REMARK 500 ASP A 13 97.93 -35.01 REMARK 500 ASP A 18 71.82 -158.04 REMARK 500 GLU A 30 12.30 -68.59 REMARK 500 ILE A 40 -74.65 -89.70 REMARK 500 GLU A 47 38.36 -70.14 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1M2Y RELATED DB: PDB REMARK 900 SAME PROTEIN, STRUCTURE WAS CALCULATED WITH AN INTERACTIVE, REMARK 900 AS OPPOSED TO AUTOMATED, RESIDUE ASSEMBLY PROCEDURE. REMARK 900 SUBSEQUENT REFINEMENT BY MINIMIZATION USED AN INCOMPLETE REMARK 900 RESTRAINT SET. REMARK 900 RELATED ID: PFU-1210573-001 RELATED DB: TARGETDB DBREF 1RWD A 1 53 UNP P24297 RUBR_PYRFU 1 53 SEQADV 1RWD TYR A 3 UNP P24297 TRP 3 ENGINEERED SEQADV 1RWD VAL A 23 UNP P24297 ILE 23 ENGINEERED SEQADV 1RWD ILE A 32 UNP P24297 LEU 32 ENGINEERED SEQRES 1 A 53 ALA LYS TYR VAL CYS LYS ILE CYS GLY TYR ILE TYR ASP SEQRES 2 A 53 GLU ASP ALA GLY ASP PRO ASP ASN GLY VAL SER PRO GLY SEQRES 3 A 53 THR LYS PHE GLU GLU ILE PRO ASP ASP TRP VAL CYS PRO SEQRES 4 A 53 ILE CYS GLY ALA PRO LYS SER GLU PHE GLU LYS LEU GLU SEQRES 5 A 53 ASP HELIX 1 1 ASP A 18 GLY A 22 5 5 HELIX 2 2 LYS A 28 ILE A 32 5 5 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -124:sc= -0.0113 (180deg=-0.263) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.259 -5.143 -9.470 1.00 0.00 N ATOM 2 CA ALA A 1 -3.073 -5.856 -8.918 1.00 0.00 C ATOM 3 C ALA A 1 -2.143 -4.847 -8.240 1.00 0.00 C ATOM 4 O ALA A 1 -1.860 -4.958 -7.062 1.00 0.00 O ATOM 5 CB ALA A 1 -2.327 -6.563 -10.053 1.00 0.00 C ATOM 0 H1 ALA A 1 -5.128 -5.562 -9.082 1.00 0.00 H new ATOM 0 H2 ALA A 1 -4.213 -4.138 -9.208 1.00 0.00 H new ATOM 0 H3 ALA A 1 -4.266 -5.231 -10.506 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.400 -6.595 -8.187 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.459 -7.084 -9.649 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.991 -7.282 -10.533 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.998 -5.827 -10.787 1.00 0.00 H new ATOM 10 N LYS A 2 -1.753 -3.830 -8.943 1.00 0.00 N ATOM 11 CA LYS A 2 -0.934 -2.746 -8.326 1.00 0.00 C ATOM 12 C LYS A 2 -1.733 -1.442 -8.276 1.00 0.00 C ATOM 13 O LYS A 2 -2.154 -0.882 -9.270 1.00 0.00 O ATOM 14 CB LYS A 2 0.392 -2.559 -9.067 1.00 0.00 C ATOM 0 H LYS A 2 -1.966 -3.696 -9.931 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.692 -3.039 -7.304 1.00 0.00 H new ATOM 17 N TYR A 3 -1.793 -0.943 -7.105 1.00 0.00 N ATOM 18 CA TYR A 3 -2.403 0.390 -6.829 1.00 0.00 C ATOM 19 C TYR A 3 -1.280 1.398 -6.606 1.00 0.00 C ATOM 20 O TYR A 3 -0.408 1.233 -5.776 1.00 0.00 O ATOM 21 CB TYR A 3 -3.309 0.308 -5.599 1.00 0.00 C ATOM 0 H TYR A 3 -1.432 -1.413 -6.275 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.014 0.706 -7.674 1.00 0.00 H new ATOM 24 N VAL A 4 -1.393 2.478 -7.313 1.00 0.00 N ATOM 25 CA VAL A 4 -0.441 3.611 -7.162 1.00 0.00 C ATOM 26 C VAL A 4 -1.104 4.656 -6.259 1.00 0.00 C ATOM 27 O VAL A 4 -2.275 4.955 -6.393 1.00 0.00 O ATOM 28 CB VAL A 4 -0.070 4.208 -8.522 1.00 0.00 C ATOM 0 H VAL A 4 -2.123 2.630 -8.008 1.00 0.00 H new ATOM 0 HA VAL A 4 0.489 3.263 -6.713 1.00 0.00 H new ATOM 31 N CYS A 5 -0.358 5.229 -5.408 1.00 0.00 N ATOM 32 CA CYS A 5 -0.877 6.309 -4.517 1.00 0.00 C ATOM 33 C CYS A 5 -0.961 7.617 -5.308 1.00 0.00 C ATOM 34 O CYS A 5 0.000 8.077 -5.885 1.00 0.00 O ATOM 35 CB CYS A 5 0.012 6.473 -3.283 1.00 0.00 C ATOM 0 H CYS A 5 0.627 5.004 -5.269 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.873 6.037 -4.167 1.00 0.00 H new ATOM 38 N LYS A 6 -2.135 8.119 -5.432 1.00 0.00 N ATOM 39 CA LYS A 6 -2.374 9.317 -6.291 1.00 0.00 C ATOM 40 C LYS A 6 -1.870 10.599 -5.623 1.00 0.00 C ATOM 41 O LYS A 6 -1.882 11.655 -6.226 1.00 0.00 O ATOM 42 CB LYS A 6 -3.879 9.446 -6.540 1.00 0.00 C ATOM 0 H LYS A 6 -2.968 7.753 -4.970 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.830 9.185 -7.226 1.00 0.00 H new ATOM 45 N ILE A 7 -1.469 10.520 -4.395 1.00 0.00 N ATOM 46 CA ILE A 7 -1.024 11.767 -3.701 1.00 0.00 C ATOM 47 C ILE A 7 0.501 11.885 -3.729 1.00 0.00 C ATOM 48 O ILE A 7 1.032 12.748 -4.401 1.00 0.00 O ATOM 49 CB ILE A 7 -1.522 11.756 -2.253 1.00 0.00 C ATOM 0 H ILE A 7 -1.427 9.665 -3.841 1.00 0.00 H new ATOM 0 HA ILE A 7 -1.445 12.627 -4.222 1.00 0.00 H new ATOM 52 N CYS A 8 1.212 11.017 -3.069 1.00 0.00 N ATOM 53 CA CYS A 8 2.707 11.068 -3.119 1.00 0.00 C ATOM 54 C CYS A 8 3.219 10.099 -4.186 1.00 0.00 C ATOM 55 O CYS A 8 4.364 10.171 -4.588 1.00 0.00 O ATOM 56 CB CYS A 8 3.295 10.720 -1.750 1.00 0.00 C ATOM 0 H CYS A 8 0.825 10.269 -2.493 1.00 0.00 H new ATOM 0 HA CYS A 8 3.023 12.078 -3.379 1.00 0.00 H new ATOM 59 N GLY A 9 2.325 9.356 -4.781 1.00 0.00 N ATOM 60 CA GLY A 9 2.741 8.599 -6.000 1.00 0.00 C ATOM 61 C GLY A 9 3.138 7.157 -5.685 1.00 0.00 C ATOM 62 O GLY A 9 2.977 6.293 -6.525 1.00 0.00 O ATOM 0 H GLY A 9 1.354 9.241 -4.489 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.923 8.598 -6.720 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.581 9.109 -6.472 1.00 0.00 H new ATOM 66 N TYR A 10 3.712 6.895 -4.521 1.00 0.00 N ATOM 67 CA TYR A 10 4.172 5.532 -4.103 1.00 0.00 C ATOM 68 C TYR A 10 3.418 4.387 -4.787 1.00 0.00 C ATOM 69 O TYR A 10 2.217 4.426 -4.973 1.00 0.00 O ATOM 70 CB TYR A 10 3.961 5.406 -2.591 1.00 0.00 C ATOM 0 H TYR A 10 3.884 7.612 -3.817 1.00 0.00 H new ATOM 0 HA TYR A 10 5.218 5.442 -4.395 1.00 0.00 H new ATOM 73 N ILE A 11 4.130 3.344 -5.065 1.00 0.00 N ATOM 74 CA ILE A 11 3.499 2.148 -5.700 1.00 0.00 C ATOM 75 C ILE A 11 3.135 1.148 -4.606 1.00 0.00 C ATOM 76 O ILE A 11 3.978 0.790 -3.806 1.00 0.00 O ATOM 77 CB ILE A 11 4.475 1.508 -6.691 1.00 0.00 C ATOM 0 H ILE A 11 5.130 3.259 -4.882 1.00 0.00 H new ATOM 0 HA ILE A 11 2.601 2.446 -6.241 1.00 0.00 H new ATOM 80 N TYR A 12 1.866 0.843 -4.435 1.00 0.00 N ATOM 81 CA TYR A 12 1.479 0.050 -3.222 1.00 0.00 C ATOM 82 C TYR A 12 1.837 -1.440 -3.328 1.00 0.00 C ATOM 83 O TYR A 12 1.062 -2.267 -2.890 1.00 0.00 O ATOM 84 CB TYR A 12 -0.029 0.200 -3.002 1.00 0.00 C ATOM 0 H TYR A 12 1.104 1.100 -5.062 1.00 0.00 H new ATOM 0 HA TYR A 12 2.046 0.444 -2.379 1.00 0.00 H new ATOM 87 N ASP A 13 2.925 -1.792 -3.977 1.00 0.00 N ATOM 88 CA ASP A 13 3.266 -3.239 -4.186 1.00 0.00 C ATOM 89 C ASP A 13 2.840 -4.086 -2.981 1.00 0.00 C ATOM 90 O ASP A 13 3.493 -4.122 -1.958 1.00 0.00 O ATOM 91 CB ASP A 13 4.775 -3.376 -4.406 1.00 0.00 C ATOM 0 H ASP A 13 3.596 -1.134 -4.374 1.00 0.00 H new ATOM 0 HA ASP A 13 2.727 -3.600 -5.062 1.00 0.00 H new ATOM 94 N GLU A 14 1.719 -4.692 -3.104 1.00 0.00 N ATOM 95 CA GLU A 14 1.147 -5.544 -2.007 1.00 0.00 C ATOM 96 C GLU A 14 1.872 -6.899 -1.949 1.00 0.00 C ATOM 97 O GLU A 14 1.906 -7.535 -0.912 1.00 0.00 O ATOM 98 CB GLU A 14 -0.333 -5.790 -2.319 1.00 0.00 C ATOM 0 H GLU A 14 1.138 -4.644 -3.941 1.00 0.00 H new ATOM 0 HA GLU A 14 1.268 -5.037 -1.050 1.00 0.00 H new ATOM 101 N ASP A 15 2.499 -7.308 -3.017 1.00 0.00 N ATOM 102 CA ASP A 15 3.254 -8.593 -2.953 1.00 0.00 C ATOM 103 C ASP A 15 4.609 -8.343 -2.283 1.00 0.00 C ATOM 104 O ASP A 15 5.024 -9.062 -1.395 1.00 0.00 O ATOM 105 CB ASP A 15 3.462 -9.145 -4.365 1.00 0.00 C ATOM 0 H ASP A 15 2.523 -6.822 -3.913 1.00 0.00 H new ATOM 0 HA ASP A 15 2.689 -9.322 -2.373 1.00 0.00 H new ATOM 108 N ALA A 16 5.172 -7.204 -2.581 1.00 0.00 N ATOM 109 CA ALA A 16 6.369 -6.744 -1.817 1.00 0.00 C ATOM 110 C ALA A 16 5.880 -6.262 -0.445 1.00 0.00 C ATOM 111 O ALA A 16 6.493 -6.518 0.573 1.00 0.00 O ATOM 112 CB ALA A 16 7.047 -5.591 -2.562 1.00 0.00 C ATOM 0 H ALA A 16 4.857 -6.573 -3.318 1.00 0.00 H new ATOM 0 HA ALA A 16 7.091 -7.553 -1.706 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.920 -5.259 -2.001 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.358 -5.929 -3.550 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.346 -4.763 -2.666 1.00 0.00 H new ATOM 115 N GLY A 17 4.744 -5.647 -0.428 1.00 0.00 N ATOM 116 CA GLY A 17 4.124 -5.215 0.857 1.00 0.00 C ATOM 117 C GLY A 17 4.772 -3.927 1.374 1.00 0.00 C ATOM 118 O GLY A 17 5.392 -3.182 0.640 1.00 0.00 O ATOM 0 H GLY A 17 4.202 -5.417 -1.261 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.055 -5.056 0.714 1.00 0.00 H new ATOM 0 HA3 GLY A 17 4.232 -6.005 1.601 1.00 0.00 H new ATOM 122 N ASP A 18 4.595 -3.677 2.624 1.00 0.00 N ATOM 123 CA ASP A 18 5.154 -2.443 3.254 1.00 0.00 C ATOM 124 C ASP A 18 5.262 -2.700 4.759 1.00 0.00 C ATOM 125 O ASP A 18 4.442 -2.259 5.541 1.00 0.00 O ATOM 126 CB ASP A 18 4.228 -1.253 2.984 1.00 0.00 C ATOM 0 H ASP A 18 4.077 -4.282 3.261 1.00 0.00 H new ATOM 0 HA ASP A 18 6.134 -2.209 2.838 1.00 0.00 H new ATOM 129 N PRO A 19 6.200 -3.529 5.135 1.00 0.00 N ATOM 130 CA PRO A 19 6.318 -3.969 6.555 1.00 0.00 C ATOM 131 C PRO A 19 6.416 -2.767 7.498 1.00 0.00 C ATOM 132 O PRO A 19 5.789 -2.753 8.536 1.00 0.00 O ATOM 133 CB PRO A 19 7.569 -4.837 6.710 1.00 0.00 C ATOM 0 HA PRO A 19 5.426 -4.539 6.816 1.00 0.00 H new ATOM 135 N ASP A 20 7.241 -1.798 7.178 1.00 0.00 N ATOM 136 CA ASP A 20 7.382 -0.543 8.000 1.00 0.00 C ATOM 137 C ASP A 20 6.053 -0.147 8.662 1.00 0.00 C ATOM 138 O ASP A 20 6.050 0.185 9.831 1.00 0.00 O ATOM 139 CB ASP A 20 7.847 0.597 7.090 1.00 0.00 C ATOM 0 H ASP A 20 7.843 -1.823 6.355 1.00 0.00 H new ATOM 0 HA ASP A 20 8.110 -0.731 8.789 1.00 0.00 H new ATOM 142 N ASN A 21 4.927 -0.238 7.998 1.00 0.00 N ATOM 143 CA ASN A 21 3.623 0.054 8.661 1.00 0.00 C ATOM 144 C ASN A 21 2.770 -1.217 8.681 1.00 0.00 C ATOM 145 O ASN A 21 1.557 -1.186 8.595 1.00 0.00 O ATOM 146 CB ASN A 21 2.897 1.189 7.933 1.00 0.00 C ATOM 0 H ASN A 21 4.857 -0.505 7.016 1.00 0.00 H new ATOM 0 HA ASN A 21 3.801 0.376 9.687 1.00 0.00 H new ATOM 149 N GLY A 22 3.419 -2.297 8.982 1.00 0.00 N ATOM 150 CA GLY A 22 2.726 -3.593 9.239 1.00 0.00 C ATOM 151 C GLY A 22 1.957 -4.086 8.011 1.00 0.00 C ATOM 152 O GLY A 22 0.956 -4.763 8.155 1.00 0.00 O ATOM 0 H GLY A 22 4.435 -2.343 9.065 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.459 -4.344 9.533 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.037 -3.476 10.075 1.00 0.00 H new ATOM 156 N VAL A 23 2.433 -3.822 6.828 1.00 0.00 N ATOM 157 CA VAL A 23 1.741 -4.365 5.621 1.00 0.00 C ATOM 158 C VAL A 23 2.647 -5.417 4.972 1.00 0.00 C ATOM 159 O VAL A 23 3.828 -5.182 4.806 1.00 0.00 O ATOM 160 CB VAL A 23 1.420 -3.241 4.632 1.00 0.00 C ATOM 0 H VAL A 23 3.263 -3.259 6.642 1.00 0.00 H new ATOM 0 HA VAL A 23 0.797 -4.825 5.913 1.00 0.00 H new ATOM 163 N SER A 24 2.195 -6.641 4.931 1.00 0.00 N ATOM 164 CA SER A 24 3.108 -7.759 4.722 1.00 0.00 C ATOM 165 C SER A 24 3.292 -8.113 3.244 1.00 0.00 C ATOM 166 O SER A 24 2.543 -7.685 2.386 1.00 0.00 O ATOM 167 CB SER A 24 2.589 -8.983 5.480 1.00 0.00 C ATOM 0 H SER A 24 1.214 -6.900 5.037 1.00 0.00 H new ATOM 0 HA SER A 24 4.084 -7.454 5.099 1.00 0.00 H new ATOM 170 N PRO A 25 4.155 -9.063 3.001 1.00 0.00 N ATOM 171 CA PRO A 25 4.285 -9.678 1.649 1.00 0.00 C ATOM 172 C PRO A 25 3.092 -10.613 1.428 1.00 0.00 C ATOM 173 O PRO A 25 2.419 -11.003 2.363 1.00 0.00 O ATOM 174 CB PRO A 25 5.580 -10.494 1.597 1.00 0.00 C ATOM 0 HA PRO A 25 4.307 -8.906 0.880 1.00 0.00 H new ATOM 176 N GLY A 26 2.876 -11.031 0.198 1.00 0.00 N ATOM 177 CA GLY A 26 1.777 -11.985 -0.141 1.00 0.00 C ATOM 178 C GLY A 26 0.397 -11.372 0.137 1.00 0.00 C ATOM 179 O GLY A 26 -0.605 -11.856 -0.353 1.00 0.00 O ATOM 0 H GLY A 26 3.435 -10.739 -0.604 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.847 -12.265 -1.192 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.895 -12.899 0.441 1.00 0.00 H new ATOM 183 N THR A 27 0.331 -10.332 0.932 1.00 0.00 N ATOM 184 CA THR A 27 -0.974 -9.695 1.278 1.00 0.00 C ATOM 185 C THR A 27 -1.494 -8.888 0.085 1.00 0.00 C ATOM 186 O THR A 27 -0.749 -8.219 -0.603 1.00 0.00 O ATOM 187 CB THR A 27 -0.781 -8.765 2.478 1.00 0.00 C ATOM 0 H THR A 27 1.144 -9.891 1.363 1.00 0.00 H new ATOM 0 HA THR A 27 -1.698 -10.471 1.526 1.00 0.00 H new ATOM 190 N LYS A 28 -2.752 -9.014 -0.180 1.00 0.00 N ATOM 191 CA LYS A 28 -3.336 -8.318 -1.366 1.00 0.00 C ATOM 192 C LYS A 28 -3.725 -6.875 -1.028 1.00 0.00 C ATOM 193 O LYS A 28 -3.817 -6.501 0.125 1.00 0.00 O ATOM 194 CB LYS A 28 -4.593 -9.074 -1.805 1.00 0.00 C ATOM 0 H LYS A 28 -3.411 -9.567 0.368 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.590 -8.298 -2.160 1.00 0.00 H new ATOM 197 N PHE A 29 -3.910 -6.149 -1.962 1.00 0.00 N ATOM 198 CA PHE A 29 -4.287 -4.738 -1.724 1.00 0.00 C ATOM 199 C PHE A 29 -5.688 -4.699 -1.104 1.00 0.00 C ATOM 200 O PHE A 29 -5.860 -4.144 -0.035 1.00 0.00 O ATOM 201 CB PHE A 29 -4.209 -3.908 -3.007 1.00 0.00 C ATOM 0 H PHE A 29 -3.829 -6.422 -2.941 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.577 -4.288 -1.030 1.00 0.00 H new ATOM 204 N GLU A 30 -6.663 -5.343 -1.687 1.00 0.00 N ATOM 205 CA GLU A 30 -8.003 -5.424 -1.026 1.00 0.00 C ATOM 206 C GLU A 30 -7.930 -6.296 0.233 1.00 0.00 C ATOM 207 O GLU A 30 -8.935 -6.608 0.842 1.00 0.00 O ATOM 208 CB GLU A 30 -9.035 -5.989 -2.005 1.00 0.00 C ATOM 0 H GLU A 30 -6.593 -5.815 -2.588 1.00 0.00 H new ATOM 0 HA GLU A 30 -8.308 -4.420 -0.730 1.00 0.00 H new ATOM 211 N GLU A 31 -6.771 -6.599 0.654 1.00 0.00 N ATOM 212 CA GLU A 31 -6.503 -7.358 1.911 1.00 0.00 C ATOM 213 C GLU A 31 -5.572 -6.559 2.828 1.00 0.00 C ATOM 214 O GLU A 31 -5.523 -6.790 4.021 1.00 0.00 O ATOM 215 CB GLU A 31 -5.864 -8.707 1.576 1.00 0.00 C ATOM 0 H GLU A 31 -5.921 -6.340 0.154 1.00 0.00 H new ATOM 0 HA GLU A 31 -7.448 -7.524 2.428 1.00 0.00 H new ATOM 218 N ILE A 32 -4.914 -5.588 2.305 1.00 0.00 N ATOM 219 CA ILE A 32 -4.053 -4.678 3.120 1.00 0.00 C ATOM 220 C ILE A 32 -4.971 -3.927 4.091 1.00 0.00 C ATOM 221 O ILE A 32 -6.007 -3.422 3.702 1.00 0.00 O ATOM 222 CB ILE A 32 -3.327 -3.687 2.208 1.00 0.00 C ATOM 0 H ILE A 32 -4.928 -5.367 1.309 1.00 0.00 H new ATOM 0 HA ILE A 32 -3.300 -5.246 3.666 1.00 0.00 H new ATOM 225 N PRO A 33 -4.682 -4.000 5.365 1.00 0.00 N ATOM 226 CA PRO A 33 -5.621 -3.458 6.392 1.00 0.00 C ATOM 227 C PRO A 33 -5.827 -1.951 6.213 1.00 0.00 C ATOM 228 O PRO A 33 -5.171 -1.319 5.407 1.00 0.00 O ATOM 229 CB PRO A 33 -5.051 -3.728 7.787 1.00 0.00 C ATOM 0 HA PRO A 33 -6.585 -3.953 6.273 1.00 0.00 H new ATOM 231 N ASP A 34 -6.841 -1.409 6.853 1.00 0.00 N ATOM 232 CA ASP A 34 -7.208 0.008 6.565 1.00 0.00 C ATOM 233 C ASP A 34 -6.146 0.978 7.089 1.00 0.00 C ATOM 234 O ASP A 34 -6.068 2.101 6.627 1.00 0.00 O ATOM 235 CB ASP A 34 -8.559 0.326 7.210 1.00 0.00 C ATOM 0 H ASP A 34 -7.418 -1.881 7.549 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.272 0.131 5.484 1.00 0.00 H new ATOM 238 N ASP A 35 -5.344 0.581 8.047 1.00 0.00 N ATOM 239 CA ASP A 35 -4.320 1.517 8.597 1.00 0.00 C ATOM 240 C ASP A 35 -2.920 1.058 8.184 1.00 0.00 C ATOM 241 O ASP A 35 -1.930 1.553 8.688 1.00 0.00 O ATOM 242 CB ASP A 35 -4.433 1.576 10.123 1.00 0.00 C ATOM 0 H ASP A 35 -5.356 -0.347 8.469 1.00 0.00 H new ATOM 0 HA ASP A 35 -4.494 2.515 8.195 1.00 0.00 H new ATOM 245 N TRP A 36 -2.830 0.250 7.159 1.00 0.00 N ATOM 246 CA TRP A 36 -1.495 -0.080 6.591 1.00 0.00 C ATOM 247 C TRP A 36 -1.086 1.076 5.675 1.00 0.00 C ATOM 248 O TRP A 36 -1.919 1.854 5.248 1.00 0.00 O ATOM 249 CB TRP A 36 -1.571 -1.386 5.796 1.00 0.00 C ATOM 0 H TRP A 36 -3.623 -0.193 6.694 1.00 0.00 H new ATOM 0 HA TRP A 36 -0.761 -0.214 7.386 1.00 0.00 H new ATOM 252 N VAL A 37 0.159 1.220 5.411 1.00 0.00 N ATOM 253 CA VAL A 37 0.611 2.367 4.571 1.00 0.00 C ATOM 254 C VAL A 37 1.977 2.100 3.936 1.00 0.00 C ATOM 255 O VAL A 37 2.693 1.178 4.273 1.00 0.00 O ATOM 256 CB VAL A 37 0.664 3.646 5.411 1.00 0.00 C ATOM 0 H VAL A 37 0.900 0.598 5.735 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.112 2.492 3.765 1.00 0.00 H new ATOM 259 N CYS A 38 2.240 2.879 2.930 1.00 0.00 N ATOM 260 CA CYS A 38 3.465 2.720 2.092 1.00 0.00 C ATOM 261 C CYS A 38 4.724 2.882 2.949 1.00 0.00 C ATOM 262 O CYS A 38 4.867 3.836 3.690 1.00 0.00 O ATOM 263 CB CYS A 38 3.459 3.796 1.000 1.00 0.00 C ATOM 0 H CYS A 38 1.636 3.649 2.641 1.00 0.00 H new ATOM 0 HA CYS A 38 3.468 1.725 1.647 1.00 0.00 H new ATOM 266 N PRO A 39 5.674 2.004 2.772 1.00 0.00 N ATOM 267 CA PRO A 39 6.988 2.135 3.467 1.00 0.00 C ATOM 268 C PRO A 39 7.697 3.416 3.009 1.00 0.00 C ATOM 269 O PRO A 39 8.523 3.957 3.719 1.00 0.00 O ATOM 270 CB PRO A 39 7.857 0.933 3.088 1.00 0.00 C ATOM 0 HA PRO A 39 6.829 2.175 4.545 1.00 0.00 H new ATOM 272 N ILE A 40 7.402 3.872 1.844 1.00 0.00 N ATOM 273 CA ILE A 40 8.100 5.093 1.341 1.00 0.00 C ATOM 274 C ILE A 40 7.340 6.362 1.743 1.00 0.00 C ATOM 275 O ILE A 40 7.776 7.102 2.604 1.00 0.00 O ATOM 276 CB ILE A 40 8.235 5.019 -0.182 1.00 0.00 C ATOM 0 H ILE A 40 6.714 3.465 1.210 1.00 0.00 H new ATOM 0 HA ILE A 40 9.092 5.136 1.790 1.00 0.00 H new ATOM 279 N CYS A 41 6.245 6.634 1.097 1.00 0.00 N ATOM 280 CA CYS A 41 5.487 7.889 1.386 1.00 0.00 C ATOM 281 C CYS A 41 4.321 7.631 2.346 1.00 0.00 C ATOM 282 O CYS A 41 3.811 8.553 2.954 1.00 0.00 O ATOM 283 CB CYS A 41 4.953 8.476 0.078 1.00 0.00 C ATOM 0 H CYS A 41 5.836 6.040 0.376 1.00 0.00 H new ATOM 0 HA CYS A 41 6.168 8.594 1.862 1.00 0.00 H new ATOM 286 N GLY A 42 3.953 6.402 2.557 1.00 0.00 N ATOM 287 CA GLY A 42 2.890 6.092 3.561 1.00 0.00 C ATOM 288 C GLY A 42 1.546 6.711 3.163 1.00 0.00 C ATOM 289 O GLY A 42 0.697 6.925 4.007 1.00 0.00 O ATOM 0 H GLY A 42 4.342 5.591 2.077 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.781 5.012 3.655 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.190 6.469 4.539 1.00 0.00 H new ATOM 293 N ALA A 43 1.384 7.100 1.931 1.00 0.00 N ATOM 294 CA ALA A 43 0.151 7.819 1.499 1.00 0.00 C ATOM 295 C ALA A 43 -1.094 6.976 1.799 1.00 0.00 C ATOM 296 O ALA A 43 -1.016 5.777 1.988 1.00 0.00 O ATOM 297 CB ALA A 43 0.225 8.196 0.018 1.00 0.00 C ATOM 0 H ALA A 43 2.067 6.948 1.189 1.00 0.00 H new ATOM 0 HA ALA A 43 0.077 8.746 2.068 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.687 8.719 -0.270 1.00 0.00 H new ATOM 0 HB2 ALA A 43 1.084 8.845 -0.150 1.00 0.00 H new ATOM 0 HB3 ALA A 43 0.330 7.293 -0.583 1.00 0.00 H new ATOM 300 N PRO A 44 -2.188 7.648 2.056 1.00 0.00 N ATOM 301 CA PRO A 44 -3.403 6.976 2.605 1.00 0.00 C ATOM 302 C PRO A 44 -3.849 5.788 1.745 1.00 0.00 C ATOM 303 O PRO A 44 -3.986 5.888 0.542 1.00 0.00 O ATOM 304 CB PRO A 44 -4.544 7.991 2.705 1.00 0.00 C ATOM 0 HA PRO A 44 -3.148 6.589 3.592 1.00 0.00 H new ATOM 306 N LYS A 45 -4.012 4.667 2.384 1.00 0.00 N ATOM 307 CA LYS A 45 -4.429 3.423 1.671 1.00 0.00 C ATOM 308 C LYS A 45 -5.530 3.725 0.646 1.00 0.00 C ATOM 309 O LYS A 45 -5.412 3.348 -0.504 1.00 0.00 O ATOM 310 CB LYS A 45 -4.940 2.400 2.689 1.00 0.00 C ATOM 0 H LYS A 45 -3.872 4.555 3.388 1.00 0.00 H new ATOM 0 HA LYS A 45 -3.566 3.019 1.141 1.00 0.00 H new ATOM 313 N SER A 46 -6.596 4.333 1.055 1.00 0.00 N ATOM 314 CA SER A 46 -7.723 4.633 0.119 1.00 0.00 C ATOM 315 C SER A 46 -7.216 5.244 -1.198 1.00 0.00 C ATOM 316 O SER A 46 -7.825 5.046 -2.231 1.00 0.00 O ATOM 317 CB SER A 46 -8.714 5.587 0.790 1.00 0.00 C ATOM 0 H SER A 46 -6.746 4.644 2.015 1.00 0.00 H new ATOM 0 HA SER A 46 -8.222 3.694 -0.119 1.00 0.00 H new ATOM 320 N GLU A 47 -6.046 5.831 -1.210 1.00 0.00 N ATOM 321 CA GLU A 47 -5.371 6.245 -2.477 1.00 0.00 C ATOM 322 C GLU A 47 -4.905 5.005 -3.253 1.00 0.00 C ATOM 323 O GLU A 47 -3.839 4.991 -3.836 1.00 0.00 O ATOM 324 CB GLU A 47 -4.158 7.115 -2.130 1.00 0.00 C ATOM 0 H GLU A 47 -5.515 6.047 -0.366 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.070 6.807 -3.096 1.00 0.00 H new ATOM 327 N PHE A 48 -5.688 3.967 -3.247 1.00 0.00 N ATOM 328 CA PHE A 48 -5.302 2.709 -3.948 1.00 0.00 C ATOM 329 C PHE A 48 -6.404 2.328 -4.942 1.00 0.00 C ATOM 330 O PHE A 48 -7.580 2.493 -4.680 1.00 0.00 O ATOM 331 CB PHE A 48 -5.099 1.583 -2.930 1.00 0.00 C ATOM 0 H PHE A 48 -6.594 3.934 -2.779 1.00 0.00 H new ATOM 0 HA PHE A 48 -4.367 2.864 -4.486 1.00 0.00 H new ATOM 334 N GLU A 49 -6.010 1.873 -6.093 1.00 0.00 N ATOM 335 CA GLU A 49 -6.982 1.521 -7.171 1.00 0.00 C ATOM 336 C GLU A 49 -6.456 0.341 -7.987 1.00 0.00 C ATOM 337 O GLU A 49 -5.269 0.178 -8.195 1.00 0.00 O ATOM 338 CB GLU A 49 -7.181 2.728 -8.090 1.00 0.00 C ATOM 0 H GLU A 49 -5.032 1.725 -6.342 1.00 0.00 H new ATOM 0 HA GLU A 49 -7.933 1.244 -6.717 1.00 0.00 H new ATOM 341 N LYS A 50 -7.363 -0.458 -8.457 1.00 0.00 N ATOM 342 CA LYS A 50 -6.978 -1.643 -9.279 1.00 0.00 C ATOM 343 C LYS A 50 -8.224 -2.218 -9.958 1.00 0.00 C ATOM 344 O LYS A 50 -9.224 -2.394 -9.280 1.00 0.00 O ATOM 345 CB LYS A 50 -6.343 -2.711 -8.382 1.00 0.00 C ATOM 0 H LYS A 50 -8.366 -0.345 -8.309 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.258 -1.338 -10.038 1.00 0.00 H new TER 348 LYS A 50 END