USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 197 hydrogens (0 hets) HEADER METAL BINDING PROTEIN 20-NOV-99 1DFS TITLE SOLUTION STRUCTURE OF THE ALPHA-DOMAIN OF MOUSE TITLE 2 METALLOTHIONEIN-1 COMPND MOL_ID: 1; COMPND 2 MOLECULE: METALLOTHIONEIN-1; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: C-TERMINAL DOMAIN (ALPHA); COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: MUS MUSCULUS; SOURCE 3 ORGANISM_COMMON: HOUSE MOUSE; SOURCE 4 ORGANISM_TAXID: 10090; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET3D KEYWDS 3-10 HELIX, CD-S CLUSTER, HALF TURN, METAL BINDING PROTEIN EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR K.ZANGGER,G.OZ,J.D.OTVOS,I.M.ARMITAGE REVDAT 3 24-FEB-09 1DFS 1 VERSN REVDAT 2 10-JAN-00 1DFS 1 JRNL COMPND REVDAT 1 01-DEC-99 1DFS 0 JRNL AUTH K.ZANGGER,G.OZ,J.D.OTVOS,I.M.ARMITAGE JRNL TITL THREE-DIMENSIONAL SOLUTION STRUCTURE OF MOUSE JRNL TITL 2 [CD7]-METALLOTHIONEIN-1 BY HOMONUCLEAR AND JRNL TITL 3 HETERONUCLEAR NMR SPECTROSCOPY. JRNL REF PROTEIN SCI. V. 8 2630 1999 JRNL REFN ISSN 0961-8368 JRNL PMID 10631978 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.851 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: A TOTAL OF 278 NOE-DERIVED DISTANCE REMARK 3 CONSTRAINTS AND 16 CD-S CONNECTIVITIES REMARK 4 REMARK 4 1DFS COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-NOV-99. REMARK 100 THE RCSB ID CODE IS RCSB010045. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 283; 298 REMARK 210 PH : 6.5; 6.5 REMARK 210 IONIC STRENGTH : 15MMKPI; 15MMKPI REMARK 210 PRESSURE : AMBIENT; AMBIENT REMARK 210 SAMPLE CONTENTS : 0.7MM MOUSE-METALLOTHIONEIN- REMARK 210 1, NATURAL ABUNDANCE, 15MM REMARK 210 PHOSPHATE BUFFER NA REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, 2D TOCSY, ACCORDION REMARK 210 CD-H HSQC REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ, 600 MHZ REMARK 210 SPECTROMETER MODEL : UNITY INOVA REMARK 210 SPECTROMETER MANUFACTURER : VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : VNMR 6.1A, X-PLOR 3.851 REMARK 210 METHOD USED : HYBRID DISTANCE GEOMETRY- REMARK 210 DYNAMICAL SIMULATED ANNEALING REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : MINIMIZED AVERAGE STRUCTURE 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 AND AN ACCORDION CD-H HSQC REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 LYS A 1 N LYS A 1 CA 0.160 REMARK 500 LYS A 1 CA LYS A 1 CB 0.162 REMARK 500 SER A 2 N SER A 2 CA 0.166 REMARK 500 SER A 2 CA SER A 2 CB 0.111 REMARK 500 CYS A 3 N CYS A 3 CA 0.182 REMARK 500 CYS A 3 CA CYS A 3 CB 0.158 REMARK 500 SER A 2 C CYS A 3 N 0.143 REMARK 500 CYS A 4 N CYS A 4 CA 0.157 REMARK 500 CYS A 4 CA CYS A 4 CB 0.166 REMARK 500 SER A 5 N SER A 5 CA 0.174 REMARK 500 SER A 5 CA SER A 5 CB 0.100 REMARK 500 SER A 5 CA SER A 5 C 0.177 REMARK 500 CYS A 6 N CYS A 6 CA 0.179 REMARK 500 CYS A 6 CA CYS A 6 CB 0.149 REMARK 500 CYS A 7 N CYS A 7 CA 0.155 REMARK 500 CYS A 7 CA CYS A 7 CB 0.136 REMARK 500 PRO A 8 N PRO A 8 CA 0.141 REMARK 500 PRO A 8 CD PRO A 8 N 0.089 REMARK 500 PRO A 8 CA PRO A 8 C 0.170 REMARK 500 CYS A 7 C PRO A 8 N 0.153 REMARK 500 VAL A 9 N VAL A 9 CA 0.192 REMARK 500 VAL A 9 CA VAL A 9 CB 0.176 REMARK 500 PRO A 8 C VAL A 9 N 0.140 REMARK 500 GLY A 10 N GLY A 10 CA 0.127 REMARK 500 GLY A 10 CA GLY A 10 C 0.142 REMARK 500 CYS A 11 N CYS A 11 CA 0.209 REMARK 500 CYS A 11 CA CYS A 11 CB 0.164 REMARK 500 CYS A 11 CA CYS A 11 C 0.179 REMARK 500 SER A 12 N SER A 12 CA 0.167 REMARK 500 SER A 12 CA SER A 12 CB 0.104 REMARK 500 LYS A 13 N LYS A 13 CA 0.154 REMARK 500 CYS A 14 N CYS A 14 CA 0.151 REMARK 500 CYS A 14 CA CYS A 14 CB 0.147 REMARK 500 CYS A 14 CA CYS A 14 C 0.175 REMARK 500 ALA A 15 N ALA A 15 CA 0.196 REMARK 500 GLN A 16 N GLN A 16 CA 0.172 REMARK 500 GLY A 17 N GLY A 17 CA 0.146 REMARK 500 GLY A 17 CA GLY A 17 C 0.098 REMARK 500 CYS A 18 N CYS A 18 CA 0.186 REMARK 500 CYS A 18 CA CYS A 18 CB 0.141 REMARK 500 CYS A 18 CA CYS A 18 C 0.166 REMARK 500 VAL A 19 N VAL A 19 CA 0.168 REMARK 500 VAL A 19 CA VAL A 19 CB 0.187 REMARK 500 VAL A 19 CB VAL A 19 CG1 0.148 REMARK 500 VAL A 19 CA VAL A 19 C 0.157 REMARK 500 CYS A 20 N CYS A 20 CA 0.161 REMARK 500 CYS A 20 CA CYS A 20 CB 0.149 REMARK 500 LYS A 21 N LYS A 21 CA 0.177 REMARK 500 LYS A 21 CD LYS A 21 CE 0.158 REMARK 500 GLY A 22 N GLY A 22 CA 0.162 REMARK 500 REMARK 500 THIS ENTRY HAS 66 BOND DEVIATIONS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 CYS A 3 CA - CB - SG ANGL. DEV. = 6.7 DEGREES REMARK 500 CYS A 6 CA - CB - SG ANGL. DEV. = 7.3 DEGREES REMARK 500 CYS A 27 CA - CB - SG ANGL. DEV. = 7.7 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 SER A 2 -92.99 -119.00 REMARK 500 CYS A 3 -45.26 -145.51 REMARK 500 PRO A 8 38.59 -85.59 REMARK 500 VAL A 9 -64.17 70.59 REMARK 500 CYS A 11 171.01 -49.28 REMARK 500 ALA A 23 -48.03 72.73 REMARK 500 ASP A 25 -64.83 -135.90 REMARK 500 REMARK 500 REMARK: NULL REMARK 620 REMARK 620 METAL COORDINATION REMARK 620 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 620 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE): REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD A 32 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 29 SG REMARK 620 2 CYS A 30 SG 111.7 REMARK 620 3 CYS A 20 SG 103.1 117.3 REMARK 620 4 CYS A 27 SG 115.5 112.6 95.5 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD A 33 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 4 SG REMARK 620 2 CYS A 14 SG 120.1 REMARK 620 3 CYS A 18 SG 100.6 109.9 REMARK 620 4 CYS A 3 SG 112.7 115.0 94.1 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD A 34 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 14 SG REMARK 620 2 CYS A 7 SG 115.0 REMARK 620 3 CYS A 11 SG 121.4 100.7 REMARK 620 4 CYS A 30 SG 112.9 101.4 102.7 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD A 35 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 20 SG REMARK 620 2 CYS A 6 SG 99.7 REMARK 620 3 CYS A 7 SG 109.5 121.4 REMARK 620 4 CYS A 4 SG 97.2 105.5 119.1 REMARK 620 N 1 2 3 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 32 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 33 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 34 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 35 DBREF 1DFS A 1 31 UNP P02802 MT1_MOUSE 31 61 SEQRES 1 A 31 LYS SER CYS CYS SER CYS CYS PRO VAL GLY CYS SER LYS SEQRES 2 A 31 CYS ALA GLN GLY CYS VAL CYS LYS GLY ALA ALA ASP LYS SEQRES 3 A 31 CYS THR CYS CYS ALA HET CD A 32 1 HET CD A 33 1 HET CD A 34 1 HET CD A 35 1 HETNAM CD CADMIUM ION FORMUL 2 CD 4(CD 2+) LINK CD CD A 32 SG CYS A 29 1555 1555 2.53 LINK CD CD A 32 SG CYS A 30 1555 1555 2.54 LINK CD CD A 32 SG CYS A 20 1555 1555 2.52 LINK CD CD A 32 SG CYS A 27 1555 1555 2.52 LINK CD CD A 33 SG CYS A 4 1555 1555 2.53 LINK CD CD A 33 SG CYS A 14 1555 1555 2.56 LINK CD CD A 33 SG CYS A 18 1555 1555 2.52 LINK CD CD A 33 SG CYS A 3 1555 1555 2.55 LINK CD CD A 34 SG CYS A 14 1555 1555 2.58 LINK CD CD A 34 SG CYS A 7 1555 1555 2.52 LINK CD CD A 34 SG CYS A 11 1555 1555 2.57 LINK CD CD A 34 SG CYS A 30 1555 1555 2.55 LINK CD CD A 35 SG CYS A 20 1555 1555 2.49 LINK CD CD A 35 SG CYS A 6 1555 1555 2.53 LINK CD CD A 35 SG CYS A 7 1555 1555 2.53 LINK CD CD A 35 SG CYS A 4 1555 1555 2.52 SITE *** AC1 4 CYS A 20 CYS A 27 CYS A 29 CYS A 30 SITE *** AC2 4 CYS A 3 CYS A 4 CYS A 14 CYS A 18 SITE *** AC3 4 CYS A 7 CYS A 11 CYS A 14 CYS A 30 SITE *** AC4 4 CYS A 4 CYS A 6 CYS A 7 CYS A 20 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.638 6.231 -2.198 1.00 3.40 N ATOM 2 CA LYS A 1 11.033 6.019 -2.164 1.00 2.57 C ATOM 3 C LYS A 1 10.527 4.513 -2.683 1.00 1.62 C ATOM 4 O LYS A 1 11.332 3.798 -3.325 1.00 2.23 O ATOM 5 CB LYS A 1 10.259 7.248 -3.041 1.00 3.26 C ATOM 6 CG LYS A 1 10.184 8.719 -2.308 1.00 4.14 C ATOM 7 CD LYS A 1 9.360 9.906 -3.111 1.00 4.99 C ATOM 8 CE LYS A 1 10.095 10.486 -4.473 1.00 5.84 C ATOM 9 NZ LYS A 1 9.237 11.554 -5.224 1.00 6.55 N ATOM 0 H1 LYS A 1 12.869 7.188 -1.862 1.00 3.40 H new ATOM 0 H2 LYS A 1 13.094 5.528 -1.582 1.00 3.40 H new ATOM 0 H3 LYS A 1 12.983 6.113 -3.172 1.00 3.40 H new ATOM 0 HA LYS A 1 10.746 6.076 -1.114 1.00 2.57 H new ATOM 0 HB2 LYS A 1 10.773 7.365 -3.995 1.00 3.26 H new ATOM 0 HB3 LYS A 1 9.243 6.923 -3.264 1.00 3.26 H new ATOM 0 HG2 LYS A 1 9.724 8.588 -1.328 1.00 4.14 H new ATOM 0 HG3 LYS A 1 11.203 9.067 -2.138 1.00 4.14 H new ATOM 0 HD2 LYS A 1 8.378 9.521 -3.385 1.00 4.99 H new ATOM 0 HD3 LYS A 1 9.196 10.738 -2.426 1.00 4.99 H new ATOM 0 HE2 LYS A 1 11.055 10.925 -4.202 1.00 5.84 H new ATOM 0 HE3 LYS A 1 10.303 9.656 -5.148 1.00 5.84 H new ATOM 0 HZ1 LYS A 1 9.749 11.880 -6.068 1.00 6.55 H new ATOM 0 HZ2 LYS A 1 8.331 11.132 -5.510 1.00 6.55 H new ATOM 0 HZ3 LYS A 1 9.059 12.362 -4.594 1.00 6.55 H new ATOM 25 N SER A 2 9.156 4.068 -2.398 1.00 0.89 N ATOM 26 CA SER A 2 8.492 2.654 -2.844 1.00 1.10 C ATOM 27 C SER A 2 7.162 2.878 -3.846 1.00 1.02 C ATOM 28 O SER A 2 7.402 2.904 -5.075 1.00 1.92 O ATOM 29 CB SER A 2 8.251 1.759 -1.496 1.00 1.88 C ATOM 30 OG SER A 2 7.883 0.380 -1.832 1.00 2.90 O ATOM 0 H SER A 2 8.504 4.652 -1.875 1.00 0.89 H new ATOM 0 HA SER A 2 9.163 2.076 -3.480 1.00 1.10 H new ATOM 0 HB2 SER A 2 9.157 1.759 -0.890 1.00 1.88 H new ATOM 0 HB3 SER A 2 7.464 2.211 -0.892 1.00 1.88 H new ATOM 0 HG SER A 2 7.747 -0.132 -1.008 1.00 2.90 H new ATOM 36 N CYS A 3 5.766 2.960 -3.364 1.00 0.64 N ATOM 37 CA CYS A 3 4.409 3.066 -4.280 1.00 0.46 C ATOM 38 C CYS A 3 3.150 3.985 -3.665 1.00 0.60 C ATOM 39 O CYS A 3 2.487 4.675 -4.469 1.00 1.07 O ATOM 40 CB CYS A 3 3.898 1.490 -4.630 1.00 0.62 C ATOM 41 SG CYS A 3 3.409 0.288 -3.236 1.00 0.52 S ATOM 0 H CYS A 3 5.551 2.955 -2.367 1.00 0.64 H new ATOM 0 HA CYS A 3 4.690 3.622 -5.174 1.00 0.46 H new ATOM 0 HB2 CYS A 3 3.040 1.573 -5.297 1.00 0.62 H new ATOM 0 HB3 CYS A 3 4.697 1.013 -5.197 1.00 0.62 H new ATOM 47 N CYS A 4 2.774 3.829 -2.281 1.00 0.47 N ATOM 48 CA CYS A 4 1.464 4.448 -1.565 1.00 0.62 C ATOM 49 C CYS A 4 1.708 5.721 -0.541 1.00 0.46 C ATOM 50 O CYS A 4 2.736 5.755 0.180 1.00 1.36 O ATOM 51 CB CYS A 4 0.763 3.184 -0.669 1.00 1.37 C ATOM 52 SG CYS A 4 -0.148 1.830 -1.547 1.00 0.71 S ATOM 0 H CYS A 4 3.345 3.287 -1.633 1.00 0.47 H new ATOM 0 HA CYS A 4 0.843 4.852 -2.365 1.00 0.62 H new ATOM 0 HB2 CYS A 4 1.558 2.717 -0.088 1.00 1.37 H new ATOM 0 HB3 CYS A 4 0.070 3.634 0.042 1.00 1.37 H new ATOM 58 N SER A 5 0.580 6.621 -0.352 1.00 0.55 N ATOM 59 CA SER A 5 0.422 7.780 0.787 1.00 0.40 C ATOM 60 C SER A 5 -0.571 7.203 2.043 1.00 0.39 C ATOM 61 O SER A 5 -0.608 7.849 3.116 1.00 0.65 O ATOM 62 CB SER A 5 -0.118 9.146 0.091 1.00 0.80 C ATOM 63 OG SER A 5 0.865 9.673 -0.855 1.00 1.25 O ATOM 0 H SER A 5 -0.236 6.578 -0.963 1.00 0.55 H new ATOM 0 HA SER A 5 1.382 8.024 1.242 1.00 0.40 H new ATOM 0 HB2 SER A 5 -1.057 8.949 -0.426 1.00 0.80 H new ATOM 0 HB3 SER A 5 -0.327 9.892 0.858 1.00 0.80 H new ATOM 0 HG SER A 5 0.519 10.494 -1.263 1.00 1.25 H new ATOM 69 N CYS A 6 -1.272 5.915 1.911 1.00 0.27 N ATOM 70 CA CYS A 6 -2.170 5.085 3.001 1.00 0.26 C ATOM 71 C CYS A 6 -1.223 4.106 3.939 1.00 0.35 C ATOM 72 O CYS A 6 -1.546 3.942 5.136 1.00 0.82 O ATOM 73 CB CYS A 6 -3.435 4.234 2.285 1.00 0.30 C ATOM 74 SG CYS A 6 -3.127 2.986 0.893 1.00 0.81 S ATOM 0 H CYS A 6 -1.231 5.409 1.026 1.00 0.27 H new ATOM 0 HA CYS A 6 -2.633 5.824 3.656 1.00 0.26 H new ATOM 0 HB2 CYS A 6 -3.948 3.698 3.083 1.00 0.30 H new ATOM 0 HB3 CYS A 6 -4.135 4.974 1.898 1.00 0.30 H new ATOM 80 N CYS A 7 -0.079 3.456 3.357 1.00 0.37 N ATOM 81 CA CYS A 7 0.969 2.452 4.064 1.00 0.36 C ATOM 82 C CYS A 7 2.349 3.269 4.510 1.00 0.42 C ATOM 83 O CYS A 7 2.585 4.363 3.935 1.00 0.56 O ATOM 84 CB CYS A 7 1.319 1.162 3.062 1.00 0.38 C ATOM 85 SG CYS A 7 -0.132 0.152 2.474 1.00 0.29 S ATOM 0 H CYS A 7 0.157 3.605 2.376 1.00 0.37 H new ATOM 0 HA CYS A 7 0.511 2.052 4.969 1.00 0.36 H new ATOM 0 HB2 CYS A 7 1.847 1.542 2.188 1.00 0.38 H new ATOM 0 HB3 CYS A 7 2.007 0.499 3.587 1.00 0.38 H new ATOM 91 N PRO A 8 3.271 2.704 5.537 1.00 0.45 N ATOM 92 CA PRO A 8 4.604 3.463 6.023 1.00 0.58 C ATOM 93 C PRO A 8 5.971 3.189 5.061 1.00 0.51 C ATOM 94 O PRO A 8 7.087 3.100 5.624 1.00 0.67 O ATOM 95 CB PRO A 8 4.665 2.922 7.548 1.00 0.73 C ATOM 96 CG PRO A 8 4.050 1.504 7.559 1.00 0.70 C ATOM 97 CD PRO A 8 3.133 1.368 6.336 1.00 0.55 C ATOM 0 HA PRO A 8 4.586 4.550 5.942 1.00 0.58 H new ATOM 0 HB2 PRO A 8 5.694 2.897 7.906 1.00 0.73 H new ATOM 0 HB3 PRO A 8 4.112 3.585 8.213 1.00 0.73 H new ATOM 0 HG2 PRO A 8 4.836 0.749 7.531 1.00 0.70 H new ATOM 0 HG3 PRO A 8 3.485 1.342 8.477 1.00 0.70 H new ATOM 0 HD2 PRO A 8 3.426 0.516 5.723 1.00 0.55 H new ATOM 0 HD3 PRO A 8 2.100 1.202 6.641 1.00 0.55 H new ATOM 105 N VAL A 9 5.886 3.095 3.590 1.00 0.45 N ATOM 106 CA VAL A 9 7.086 2.840 2.485 1.00 0.53 C ATOM 107 C VAL A 9 7.640 1.287 2.584 1.00 0.58 C ATOM 108 O VAL A 9 7.465 0.516 1.607 1.00 0.97 O ATOM 109 CB VAL A 9 8.240 4.110 2.578 1.00 0.73 C ATOM 110 CG1 VAL A 9 9.648 3.831 1.798 1.00 1.13 C ATOM 111 CG2 VAL A 9 7.570 5.563 2.179 1.00 1.53 C ATOM 0 H VAL A 9 4.983 3.193 3.125 1.00 0.45 H new ATOM 0 HA VAL A 9 6.720 2.901 1.460 1.00 0.53 H new ATOM 0 HB VAL A 9 8.533 4.149 3.627 1.00 0.73 H new ATOM 0 HG11 VAL A 9 10.307 4.691 1.917 1.00 1.13 H new ATOM 0 HG12 VAL A 9 10.127 2.946 2.217 1.00 1.13 H new ATOM 0 HG13 VAL A 9 9.451 3.669 0.738 1.00 1.13 H new ATOM 0 HG21 VAL A 9 8.327 6.344 2.248 1.00 1.53 H new ATOM 0 HG22 VAL A 9 7.186 5.519 1.160 1.00 1.53 H new ATOM 0 HG23 VAL A 9 6.753 5.788 2.865 1.00 1.53 H new ATOM 121 N GLY A 10 8.284 0.860 3.786 1.00 0.59 N ATOM 122 CA GLY A 10 8.875 -0.568 4.130 1.00 0.75 C ATOM 123 C GLY A 10 7.792 -1.753 4.537 1.00 0.67 C ATOM 124 O GLY A 10 8.180 -2.630 5.328 1.00 1.03 O ATOM 0 H GLY A 10 8.412 1.509 4.563 1.00 0.59 H new ATOM 0 HA2 GLY A 10 9.448 -0.914 3.269 1.00 0.75 H new ATOM 0 HA3 GLY A 10 9.578 -0.454 4.955 1.00 0.75 H new ATOM 128 N CYS A 11 6.457 -1.794 3.949 1.00 0.36 N ATOM 129 CA CYS A 11 5.239 -2.915 4.156 1.00 0.30 C ATOM 130 C CYS A 11 5.728 -4.537 3.971 1.00 0.27 C ATOM 131 O CYS A 11 6.851 -4.789 3.475 1.00 0.35 O ATOM 132 CB CYS A 11 4.009 -2.528 3.049 1.00 0.27 C ATOM 133 SG CYS A 11 2.223 -2.822 3.483 1.00 0.33 S ATOM 0 H CYS A 11 6.162 -1.058 3.308 1.00 0.36 H new ATOM 0 HA CYS A 11 4.896 -2.854 5.189 1.00 0.30 H new ATOM 0 HB2 CYS A 11 4.112 -1.470 2.810 1.00 0.27 H new ATOM 0 HB3 CYS A 11 4.213 -3.083 2.133 1.00 0.27 H new ATOM 139 N SER A 12 4.823 -5.584 4.313 1.00 0.26 N ATOM 140 CA SER A 12 5.037 -7.189 4.165 1.00 0.28 C ATOM 141 C SER A 12 4.246 -7.794 2.839 1.00 0.27 C ATOM 142 O SER A 12 4.778 -8.746 2.229 1.00 0.31 O ATOM 143 CB SER A 12 4.481 -7.875 5.534 1.00 0.34 C ATOM 144 OG SER A 12 5.352 -7.588 6.681 1.00 0.56 O ATOM 0 H SER A 12 3.907 -5.368 4.706 1.00 0.26 H new ATOM 0 HA SER A 12 6.094 -7.413 4.018 1.00 0.28 H new ATOM 0 HB2 SER A 12 3.475 -7.510 5.741 1.00 0.34 H new ATOM 0 HB3 SER A 12 4.406 -8.954 5.396 1.00 0.34 H new ATOM 0 HG SER A 12 4.986 -8.014 7.484 1.00 0.56 H new ATOM 150 N LYS A 13 2.985 -7.215 2.401 1.00 0.26 N ATOM 151 CA LYS A 13 2.065 -7.629 1.142 1.00 0.31 C ATOM 152 C LYS A 13 2.554 -6.768 -0.193 1.00 0.29 C ATOM 153 O LYS A 13 2.711 -7.369 -1.276 1.00 0.39 O ATOM 154 CB LYS A 13 0.475 -7.313 1.505 1.00 0.33 C ATOM 155 CG LYS A 13 -0.223 -8.103 2.772 1.00 0.41 C ATOM 156 CD LYS A 13 -0.710 -9.651 2.507 1.00 1.20 C ATOM 157 CE LYS A 13 -1.490 -10.362 3.774 1.00 1.84 C ATOM 158 NZ LYS A 13 -1.953 -11.822 3.446 1.00 2.44 N ATOM 0 H LYS A 13 2.571 -6.438 2.916 1.00 0.26 H new ATOM 0 HA LYS A 13 2.167 -8.693 0.926 1.00 0.31 H new ATOM 0 HB2 LYS A 13 0.386 -6.243 1.694 1.00 0.33 H new ATOM 0 HB3 LYS A 13 -0.116 -7.530 0.615 1.00 0.33 H new ATOM 0 HG2 LYS A 13 0.485 -8.107 3.601 1.00 0.41 H new ATOM 0 HG3 LYS A 13 -1.089 -7.526 3.096 1.00 0.41 H new ATOM 0 HD2 LYS A 13 -1.370 -9.665 1.639 1.00 1.20 H new ATOM 0 HD3 LYS A 13 0.163 -10.252 2.253 1.00 1.20 H new ATOM 0 HE2 LYS A 13 -0.829 -10.379 4.641 1.00 1.84 H new ATOM 0 HE3 LYS A 13 -2.358 -9.761 4.047 1.00 1.84 H new ATOM 0 HZ1 LYS A 13 -2.438 -12.226 4.272 1.00 2.44 H new ATOM 0 HZ2 LYS A 13 -2.605 -11.806 2.636 1.00 2.44 H new ATOM 0 HZ3 LYS A 13 -1.124 -12.405 3.212 1.00 2.44 H new ATOM 172 N CYS A 14 2.833 -5.351 -0.034 1.00 0.23 N ATOM 173 CA CYS A 14 3.377 -4.303 -1.128 1.00 0.26 C ATOM 174 C CYS A 14 5.072 -4.325 -1.261 1.00 0.33 C ATOM 175 O CYS A 14 5.620 -3.436 -1.971 1.00 0.42 O ATOM 176 CB CYS A 14 2.813 -2.779 -0.692 1.00 0.25 C ATOM 177 SG CYS A 14 1.014 -2.366 -0.822 1.00 0.28 S ATOM 0 H CYS A 14 2.686 -4.896 0.867 1.00 0.23 H new ATOM 0 HA CYS A 14 3.006 -4.580 -2.115 1.00 0.26 H new ATOM 0 HB2 CYS A 14 3.106 -2.613 0.345 1.00 0.25 H new ATOM 0 HB3 CYS A 14 3.354 -2.051 -1.297 1.00 0.25 H new ATOM 183 N ALA A 15 5.901 -5.341 -0.609 1.00 0.33 N ATOM 184 CA ALA A 15 7.551 -5.460 -0.640 1.00 0.44 C ATOM 185 C ALA A 15 8.260 -5.557 -2.145 1.00 0.53 C ATOM 186 O ALA A 15 9.317 -4.916 -2.355 1.00 0.63 O ATOM 187 CB ALA A 15 7.991 -6.699 0.311 1.00 0.46 C ATOM 0 H ALA A 15 5.479 -6.089 -0.058 1.00 0.33 H new ATOM 0 HA ALA A 15 7.932 -4.511 -0.262 1.00 0.44 H new ATOM 0 HB1 ALA A 15 9.077 -6.795 0.305 1.00 0.46 H new ATOM 0 HB2 ALA A 15 7.649 -6.515 1.330 1.00 0.46 H new ATOM 0 HB3 ALA A 15 7.543 -7.620 -0.061 1.00 0.46 H new ATOM 193 N GLN A 16 7.635 -6.349 -3.133 1.00 0.54 N ATOM 194 CA GLN A 16 8.089 -6.589 -4.681 1.00 0.69 C ATOM 195 C GLN A 16 6.893 -6.107 -5.733 1.00 0.41 C ATOM 196 O GLN A 16 7.244 -5.483 -6.768 1.00 0.69 O ATOM 197 CB GLN A 16 8.539 -8.183 -4.801 1.00 1.27 C ATOM 198 CG GLN A 16 9.180 -8.677 -6.243 1.00 1.71 C ATOM 199 CD GLN A 16 10.033 -10.052 -6.140 1.00 2.54 C ATOM 200 OE1 GLN A 16 9.461 -11.139 -6.187 1.00 3.19 O ATOM 201 NE2 GLN A 16 11.379 -10.077 -6.000 1.00 3.15 N ATOM 0 H GLN A 16 6.783 -6.866 -2.916 1.00 0.54 H new ATOM 0 HA GLN A 16 8.942 -5.974 -4.969 1.00 0.69 H new ATOM 0 HB2 GLN A 16 9.269 -8.389 -4.018 1.00 1.27 H new ATOM 0 HB3 GLN A 16 7.664 -8.798 -4.591 1.00 1.27 H new ATOM 0 HG2 GLN A 16 8.372 -8.814 -6.962 1.00 1.71 H new ATOM 0 HG3 GLN A 16 9.824 -7.889 -6.633 1.00 1.71 H new ATOM 0 HE21 GLN A 16 11.903 -9.203 -5.956 1.00 3.15 H new ATOM 0 HE22 GLN A 16 11.869 -10.970 -5.939 1.00 3.15 H new ATOM 210 N GLY A 17 5.524 -6.429 -5.458 1.00 0.47 N ATOM 211 CA GLY A 17 4.247 -6.071 -6.357 1.00 1.01 C ATOM 212 C GLY A 17 3.027 -5.456 -5.501 1.00 1.02 C ATOM 213 O GLY A 17 2.582 -6.144 -4.544 1.00 1.73 O ATOM 0 H GLY A 17 5.262 -6.941 -4.615 1.00 0.47 H new ATOM 0 HA2 GLY A 17 4.540 -5.357 -7.127 1.00 1.01 H new ATOM 0 HA3 GLY A 17 3.907 -6.971 -6.870 1.00 1.01 H new ATOM 217 N CYS A 18 2.443 -4.163 -5.854 1.00 0.35 N ATOM 218 CA CYS A 18 1.186 -3.444 -5.074 1.00 0.30 C ATOM 219 C CYS A 18 -0.244 -4.337 -5.206 1.00 0.30 C ATOM 220 O CYS A 18 -0.563 -4.846 -6.303 1.00 0.33 O ATOM 221 CB CYS A 18 1.034 -1.858 -5.594 1.00 0.34 C ATOM 222 SG CYS A 18 0.059 -0.680 -4.502 1.00 0.36 S ATOM 0 H CYS A 18 2.792 -3.606 -6.634 1.00 0.35 H new ATOM 0 HA CYS A 18 1.399 -3.421 -4.005 1.00 0.30 H new ATOM 0 HB2 CYS A 18 2.036 -1.448 -5.722 1.00 0.34 H new ATOM 0 HB3 CYS A 18 0.566 -1.870 -6.579 1.00 0.34 H new ATOM 228 N VAL A 19 -1.037 -4.432 -4.047 1.00 0.31 N ATOM 229 CA VAL A 19 -2.468 -5.163 -3.795 1.00 0.36 C ATOM 230 C VAL A 19 -3.711 -4.037 -3.665 1.00 0.35 C ATOM 231 O VAL A 19 -4.877 -4.440 -3.865 1.00 0.39 O ATOM 232 CB VAL A 19 -2.292 -6.188 -2.412 1.00 0.42 C ATOM 233 CG1 VAL A 19 -1.683 -5.445 -1.044 1.00 0.85 C ATOM 234 CG2 VAL A 19 -3.628 -7.079 -2.081 1.00 0.66 C ATOM 0 H VAL A 19 -0.715 -3.989 -3.187 1.00 0.31 H new ATOM 0 HA VAL A 19 -2.754 -5.783 -4.645 1.00 0.36 H new ATOM 0 HB VAL A 19 -1.513 -6.884 -2.724 1.00 0.42 H new ATOM 0 HG11 VAL A 19 -1.612 -6.173 -0.236 1.00 0.85 H new ATOM 0 HG12 VAL A 19 -0.693 -5.043 -1.258 1.00 0.85 H new ATOM 0 HG13 VAL A 19 -2.347 -4.634 -0.745 1.00 0.85 H new ATOM 0 HG21 VAL A 19 -3.445 -7.697 -1.202 1.00 0.66 H new ATOM 0 HG22 VAL A 19 -4.470 -6.414 -1.888 1.00 0.66 H new ATOM 0 HG23 VAL A 19 -3.859 -7.719 -2.933 1.00 0.66 H new ATOM 244 N CYS A 20 -3.421 -2.681 -3.260 1.00 0.32 N ATOM 245 CA CYS A 20 -4.436 -1.449 -2.981 1.00 0.35 C ATOM 246 C CYS A 20 -5.244 -0.918 -4.341 1.00 0.42 C ATOM 247 O CYS A 20 -4.584 -0.610 -5.364 1.00 0.57 O ATOM 248 CB CYS A 20 -3.596 -0.210 -2.209 1.00 0.33 C ATOM 249 SG CYS A 20 -2.847 -0.572 -0.512 1.00 0.29 S ATOM 0 H CYS A 20 -2.454 -2.391 -3.111 1.00 0.32 H new ATOM 0 HA CYS A 20 -5.229 -1.812 -2.327 1.00 0.35 H new ATOM 0 HB2 CYS A 20 -2.789 0.109 -2.869 1.00 0.33 H new ATOM 0 HB3 CYS A 20 -4.274 0.637 -2.102 1.00 0.33 H new ATOM 255 N LYS A 21 -6.683 -0.785 -4.279 1.00 0.48 N ATOM 256 CA LYS A 21 -7.694 -0.230 -5.439 1.00 0.55 C ATOM 257 C LYS A 21 -8.063 1.363 -5.162 1.00 0.52 C ATOM 258 O LYS A 21 -8.134 2.129 -6.152 1.00 0.70 O ATOM 259 CB LYS A 21 -8.994 -1.263 -5.554 1.00 0.89 C ATOM 260 CG LYS A 21 -8.631 -2.709 -6.290 1.00 1.47 C ATOM 261 CD LYS A 21 -9.720 -3.948 -6.116 1.00 2.02 C ATOM 262 CE LYS A 21 -10.021 -4.870 -7.470 1.00 2.68 C ATOM 263 NZ LYS A 21 -11.383 -4.522 -8.158 1.00 3.33 N ATOM 0 H LYS A 21 -7.194 -1.052 -3.438 1.00 0.48 H new ATOM 0 HA LYS A 21 -7.224 -0.231 -6.423 1.00 0.55 H new ATOM 0 HB2 LYS A 21 -9.380 -1.461 -4.554 1.00 0.89 H new ATOM 0 HB3 LYS A 21 -9.791 -0.771 -6.112 1.00 0.89 H new ATOM 0 HG2 LYS A 21 -8.502 -2.521 -7.356 1.00 1.47 H new ATOM 0 HG3 LYS A 21 -7.669 -3.050 -5.907 1.00 1.47 H new ATOM 0 HD2 LYS A 21 -9.362 -4.609 -5.326 1.00 2.02 H new ATOM 0 HD3 LYS A 21 -10.665 -3.526 -5.774 1.00 2.02 H new ATOM 0 HE2 LYS A 21 -9.212 -4.728 -8.186 1.00 2.68 H new ATOM 0 HE3 LYS A 21 -10.020 -5.924 -7.192 1.00 2.68 H new ATOM 0 HZ1 LYS A 21 -11.515 -5.127 -8.993 1.00 3.33 H new ATOM 0 HZ2 LYS A 21 -12.162 -4.683 -7.488 1.00 3.33 H new ATOM 0 HZ3 LYS A 21 -11.379 -3.524 -8.451 1.00 3.33 H new ATOM 277 N GLY A 22 -8.139 1.879 -3.800 1.00 0.65 N ATOM 278 CA GLY A 22 -8.286 3.417 -3.321 1.00 1.12 C ATOM 279 C GLY A 22 -6.866 4.221 -3.656 1.00 1.34 C ATOM 280 O GLY A 22 -6.908 5.227 -4.380 1.00 1.94 O ATOM 0 H GLY A 22 -8.100 1.245 -3.002 1.00 0.65 H new ATOM 0 HA2 GLY A 22 -9.120 3.894 -3.835 1.00 1.12 H new ATOM 0 HA3 GLY A 22 -8.502 3.461 -2.254 1.00 1.12 H new ATOM 284 N ALA A 23 -5.587 3.618 -3.226 1.00 1.09 N ATOM 285 CA ALA A 23 -4.053 4.056 -3.552 1.00 1.66 C ATOM 286 C ALA A 23 -3.438 5.395 -2.841 1.00 1.03 C ATOM 287 O ALA A 23 -2.268 5.278 -2.391 1.00 1.72 O ATOM 288 CB ALA A 23 -3.797 4.056 -5.173 1.00 2.70 C ATOM 0 H ALA A 23 -5.598 2.792 -2.627 1.00 1.09 H new ATOM 0 HA ALA A 23 -3.473 3.279 -3.053 1.00 1.66 H new ATOM 0 HB1 ALA A 23 -2.768 4.350 -5.379 1.00 2.70 H new ATOM 0 HB2 ALA A 23 -3.975 3.056 -5.569 1.00 2.70 H new ATOM 0 HB3 ALA A 23 -4.478 4.761 -5.649 1.00 2.70 H new ATOM 294 N ALA A 24 -4.132 6.659 -2.806 1.00 1.04 N ATOM 295 CA ALA A 24 -3.496 8.060 -2.221 1.00 1.53 C ATOM 296 C ALA A 24 -4.126 8.682 -0.814 1.00 1.22 C ATOM 297 O ALA A 24 -3.668 9.806 -0.425 1.00 1.46 O ATOM 298 CB ALA A 24 -3.481 9.098 -3.483 1.00 2.17 C ATOM 0 H ALA A 24 -5.086 6.768 -3.150 1.00 1.04 H new ATOM 0 HA ALA A 24 -2.493 7.850 -1.848 1.00 1.53 H new ATOM 0 HB1 ALA A 24 -3.068 10.054 -3.163 1.00 2.17 H new ATOM 0 HB2 ALA A 24 -2.867 8.688 -4.284 1.00 2.17 H new ATOM 0 HB3 ALA A 24 -4.498 9.245 -3.845 1.00 2.17 H new ATOM 304 N ASP A 25 -5.133 7.998 -0.008 1.00 0.79 N ATOM 305 CA ASP A 25 -5.783 8.559 1.392 1.00 0.69 C ATOM 306 C ASP A 25 -5.870 7.357 2.543 1.00 0.53 C ATOM 307 O ASP A 25 -5.231 7.496 3.611 1.00 0.72 O ATOM 308 CB ASP A 25 -7.254 9.240 0.968 1.00 0.87 C ATOM 309 CG ASP A 25 -7.894 10.246 2.055 1.00 1.27 C ATOM 310 OD1 ASP A 25 -8.599 9.778 2.943 1.00 1.88 O ATOM 311 OD2 ASP A 25 -7.637 11.448 1.981 1.00 1.75 O ATOM 0 H ASP A 25 -5.511 7.090 -0.277 1.00 0.79 H new ATOM 0 HA ASP A 25 -5.165 9.318 1.872 1.00 0.69 H new ATOM 0 HB2 ASP A 25 -7.127 9.780 0.030 1.00 0.87 H new ATOM 0 HB3 ASP A 25 -7.966 8.436 0.780 1.00 0.87 H new ATOM 316 N LYS A 26 -6.734 6.218 2.312 1.00 0.50 N ATOM 317 CA LYS A 26 -7.042 4.964 3.329 1.00 0.52 C ATOM 318 C LYS A 26 -7.388 3.517 2.569 1.00 0.60 C ATOM 319 O LYS A 26 -8.132 3.574 1.554 1.00 1.41 O ATOM 320 CB LYS A 26 -8.291 5.453 4.349 1.00 0.59 C ATOM 321 CG LYS A 26 -9.756 5.831 3.655 1.00 0.60 C ATOM 322 CD LYS A 26 -10.879 6.473 4.669 1.00 0.88 C ATOM 323 CE LYS A 26 -12.417 6.505 4.094 1.00 1.60 C ATOM 324 NZ LYS A 26 -13.396 7.277 5.047 1.00 2.18 N ATOM 0 H LYS A 26 -7.243 6.119 1.434 1.00 0.50 H new ATOM 0 HA LYS A 26 -6.133 4.741 3.888 1.00 0.52 H new ATOM 0 HB2 LYS A 26 -8.460 4.659 5.076 1.00 0.59 H new ATOM 0 HB3 LYS A 26 -7.948 6.326 4.904 1.00 0.59 H new ATOM 0 HG2 LYS A 26 -9.581 6.536 2.842 1.00 0.60 H new ATOM 0 HG3 LYS A 26 -10.170 4.927 3.209 1.00 0.60 H new ATOM 0 HD2 LYS A 26 -10.870 5.905 5.599 1.00 0.88 H new ATOM 0 HD3 LYS A 26 -10.581 7.492 4.915 1.00 0.88 H new ATOM 0 HE2 LYS A 26 -12.425 6.976 3.111 1.00 1.60 H new ATOM 0 HE3 LYS A 26 -12.774 5.484 3.961 1.00 1.60 H new ATOM 0 HZ1 LYS A 26 -14.353 7.270 4.641 1.00 2.18 H new ATOM 0 HZ2 LYS A 26 -13.411 6.814 5.978 1.00 2.18 H new ATOM 0 HZ3 LYS A 26 -13.073 8.260 5.154 1.00 2.18 H new ATOM 338 N CYS A 27 -6.909 2.250 3.109 1.00 0.53 N ATOM 339 CA CYS A 27 -7.243 0.771 2.528 1.00 0.50 C ATOM 340 C CYS A 27 -8.017 -0.263 3.587 1.00 0.50 C ATOM 341 O CYS A 27 -7.803 -0.152 4.818 1.00 0.76 O ATOM 342 CB CYS A 27 -5.908 0.090 1.838 1.00 0.60 C ATOM 343 SG CYS A 27 -4.440 -0.464 2.860 1.00 0.55 S ATOM 0 H CYS A 27 -6.303 2.214 3.928 1.00 0.53 H new ATOM 0 HA CYS A 27 -7.990 0.935 1.751 1.00 0.50 H new ATOM 0 HB2 CYS A 27 -6.251 -0.782 1.282 1.00 0.60 H new ATOM 0 HB3 CYS A 27 -5.531 0.806 1.108 1.00 0.60 H new ATOM 349 N THR A 28 -8.774 -1.346 3.020 1.00 0.51 N ATOM 350 CA THR A 28 -9.470 -2.581 3.814 1.00 0.55 C ATOM 351 C THR A 28 -8.721 -4.029 3.363 1.00 0.44 C ATOM 352 O THR A 28 -9.383 -5.102 3.396 1.00 0.55 O ATOM 353 CB THR A 28 -11.145 -2.479 3.550 1.00 0.72 C ATOM 354 OG1 THR A 28 -11.529 -2.541 2.109 1.00 0.92 O ATOM 355 CG2 THR A 28 -11.890 -1.252 4.305 1.00 1.02 C ATOM 0 H THR A 28 -8.930 -1.408 2.014 1.00 0.51 H new ATOM 0 HA THR A 28 -9.334 -2.538 4.895 1.00 0.55 H new ATOM 0 HB THR A 28 -11.518 -3.385 4.027 1.00 0.72 H new ATOM 0 HG1 THR A 28 -12.504 -2.479 2.027 1.00 0.92 H new ATOM 0 HG21 THR A 28 -12.955 -1.275 4.073 1.00 1.02 H new ATOM 0 HG22 THR A 28 -11.751 -1.349 5.382 1.00 1.02 H new ATOM 0 HG23 THR A 28 -11.465 -0.306 3.969 1.00 1.02 H new ATOM 363 N CYS A 29 -7.302 -4.034 2.968 1.00 0.32 N ATOM 364 CA CYS A 29 -6.385 -5.309 2.505 1.00 0.33 C ATOM 365 C CYS A 29 -5.004 -5.572 3.394 1.00 0.34 C ATOM 366 O CYS A 29 -4.550 -6.752 3.410 1.00 0.50 O ATOM 367 CB CYS A 29 -6.092 -5.186 0.871 1.00 0.38 C ATOM 368 SG CYS A 29 -5.126 -3.727 0.189 1.00 0.83 S ATOM 0 H CYS A 29 -6.763 -3.168 2.960 1.00 0.32 H new ATOM 0 HA CYS A 29 -6.963 -6.208 2.718 1.00 0.33 H new ATOM 0 HB2 CYS A 29 -5.566 -6.091 0.568 1.00 0.38 H new ATOM 0 HB3 CYS A 29 -7.059 -5.196 0.368 1.00 0.38 H new ATOM 374 N CYS A 30 -4.340 -4.489 4.062 1.00 0.35 N ATOM 375 CA CYS A 30 -2.967 -4.573 4.899 1.00 0.40 C ATOM 376 C CYS A 30 -3.257 -4.439 6.545 1.00 0.47 C ATOM 377 O CYS A 30 -2.346 -4.001 7.292 1.00 0.56 O ATOM 378 CB CYS A 30 -1.920 -3.426 4.246 1.00 0.50 C ATOM 379 SG CYS A 30 -1.564 -3.500 2.391 1.00 0.34 S ATOM 0 H CYS A 30 -4.721 -3.543 4.046 1.00 0.35 H new ATOM 0 HA CYS A 30 -2.483 -5.546 4.810 1.00 0.40 H new ATOM 0 HB2 CYS A 30 -2.326 -2.439 4.469 1.00 0.50 H new ATOM 0 HB3 CYS A 30 -0.968 -3.505 4.772 1.00 0.50 H new ATOM 385 N ALA A 31 -4.523 -4.894 7.104 1.00 0.53 N ATOM 386 CA ALA A 31 -4.965 -4.881 8.665 1.00 0.71 C ATOM 387 C ALA A 31 -4.774 -6.330 9.387 1.00 1.48 C ATOM 388 O ALA A 31 -4.913 -7.369 8.731 1.00 2.23 O ATOM 389 CB ALA A 31 -6.491 -4.331 8.761 1.00 1.31 C ATOM 390 OXT ALA A 31 -4.532 -6.361 10.598 1.00 2.14 O ATOM 0 H ALA A 31 -5.257 -5.274 6.506 1.00 0.53 H new ATOM 0 HA ALA A 31 -4.306 -4.211 9.217 1.00 0.71 H new ATOM 0 HB1 ALA A 31 -6.807 -4.315 9.804 1.00 1.31 H new ATOM 0 HB2 ALA A 31 -6.541 -3.322 8.351 1.00 1.31 H new ATOM 0 HB3 ALA A 31 -7.150 -4.987 8.192 1.00 1.31 H new TER 396 ALA A 31 HETATM 397 CD CD A 32 -3.456 -2.197 1.315 1.00 0.34 CD HETATM 398 CD CD A 33 1.114 -0.245 -2.259 1.00 0.41 CD HETATM 399 CD CD A 34 0.490 -2.166 1.696 1.00 0.25 CD HETATM 400 CD CD A 35 -1.406 1.167 0.534 1.00 0.34 CD CONECT 41 398 CONECT 52 398 400 CONECT 74 400 CONECT 85 399 400 CONECT 133 399 CONECT 177 398 399 CONECT 222 398 CONECT 249 397 400 CONECT 343 397 CONECT 368 397 CONECT 379 397 399 CONECT 397 249 343 368 379 CONECT 398 41 52 177 222 CONECT 399 85 133 177 379 CONECT 400 52 74 85 249 END