USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 242 hydrogens (0 hets) HEADER METAL BINDING PROTEIN 01-JUL-01 1JI9 TITLE SOLUTION STRUCTURE OF THE ALPHA-DOMAIN OF MOUSE TITLE 2 METALLOTHIONEIN-3 COMPND MOL_ID: 1; COMPND 2 MOLECULE: METALLOTHIONEIN-III; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: C-TERMINAL (ALPHA) DOMAIN; 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; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 8 EXPRESSION_SYSTEM_PLASMID: PET3D KEYWDS 3-10 HELIX, CD-S CLUSTER, HALF TURN, TYPE II TURN, METAL KEYWDS 2 BINDING PROTEIN EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR G.OZ,K.ZANGGER,I.M.ARMITAGE REVDAT 2 24-FEB-09 1JI9 1 VERSN REVDAT 1 03-OCT-01 1JI9 0 JRNL AUTH G.OZ,K.ZANGGER,I.M.ARMITAGE JRNL TITL THREE-DIMENSIONAL STRUCTURE AND DYNAMICS OF A JRNL TITL 2 BRAIN SPECIFIC GROWTH INHIBITORY FACTOR: JRNL TITL 3 METALLOTHIONEIN-3. JRNL REF BIOCHEMISTRY V. 40 11433 2001 JRNL REFN ISSN 0006-2960 JRNL PMID 11560491 JRNL DOI 10.1021/BI010827L 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 377 NOE-DERIVED DISTANCE REMARK 3 CONSTRAINTS AND 16 CADMIUM-TO-CYSTEINE CONNECTIVITIES WERE REMARK 3 USED IN THE STRUCTURE CALCULATIONS. REMARK 4 REMARK 4 1JI9 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 11-JUL-01. REMARK 100 THE RCSB ID CODE IS RCSB013803. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 283; 303 REMARK 210 PH : 6.5; 6.5 REMARK 210 IONIC STRENGTH : 20MM TRIS-HCL; 20MM TRIS-HCL REMARK 210 PRESSURE : 1ATM; 1ATM REMARK 210 SAMPLE CONTENTS : 1.6 MM MOUSE METALLOTHIONEIN-3 REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, 2D TOCSY, 1H-113CD REMARK 210 HMQC 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 : 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 2D 1H-113CD HMQC SPECTROSCOPY. 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 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 ALA A 46 N - CA - CB ANGL. DEV. = -8.6 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 CYS A 34 26.23 35.46 REMARK 500 CYS A 42 107.49 -48.95 REMARK 500 ASP A 48 41.43 178.51 REMARK 500 CYS A 49 88.05 55.02 REMARK 500 GLU A 54 45.94 -86.36 REMARK 500 GLU A 55 -99.25 -94.81 REMARK 500 ALA A 57 40.09 -88.19 REMARK 500 LYS A 58 132.69 -38.74 REMARK 500 ALA A 61 -25.93 -38.54 REMARK 500 GLU A 62 -21.06 89.79 REMARK 500 CYS A 64 -165.93 -118.51 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 69 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 64 SG REMARK 620 2 CYS A 67 SG 110.2 REMARK 620 3 CYS A 51 SG 113.4 102.2 REMARK 620 4 CYS A 66 SG 106.2 116.3 108.7 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD A 70 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 49 SG REMARK 620 2 CYS A 35 SG 101.3 REMARK 620 3 CYS A 45 SG 107.3 120.6 REMARK 620 4 CYS A 34 O 83.2 58.0 169.2 REMARK 620 5 CYS A 34 SG 109.4 110.0 107.7 65.3 REMARK 620 N 1 2 3 4 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD A 71 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 67 SG REMARK 620 2 CYS A 38 SG 109.8 REMARK 620 3 CYS A 45 SG 116.6 117.5 REMARK 620 4 CYS A 42 SG 99.1 96.5 114.1 REMARK 620 N 1 2 3 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 CD A 72 CD REMARK 620 N RES CSSEQI ATOM REMARK 620 1 CYS A 38 SG REMARK 620 2 CYS A 51 SG 109.3 REMARK 620 3 CYS A 37 SG 107.0 122.2 REMARK 620 4 CYS A 35 SG 110.1 106.8 100.9 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 69 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 70 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 71 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE CD A 72 DBREF 1JI9 A 32 68 UNP P28184 MT3_MOUSE 1 37 SEQRES 1 A 37 LYS SER CYS CYS SER CYS CYS PRO ALA GLY CYS GLU LYS SEQRES 2 A 37 CYS ALA LYS ASP CYS VAL CYS LYS GLY GLU GLU GLY ALA SEQRES 3 A 37 LYS ALA GLU ALA GLU LYS CYS SER CYS CYS GLN HET CD A 69 1 HET CD A 70 1 HET CD A 71 1 HET CD A 72 1 HETNAM CD CADMIUM ION FORMUL 2 CD 4(CD 2+) LINK CD CD A 69 SG CYS A 64 1555 1555 2.51 LINK CD CD A 69 SG CYS A 67 1555 1555 2.51 LINK CD CD A 69 SG CYS A 51 1555 1555 2.51 LINK CD CD A 69 SG CYS A 66 1555 1555 2.51 LINK CD CD A 70 SG CYS A 49 1555 1555 2.51 LINK CD CD A 70 SG CYS A 35 1555 1555 2.51 LINK CD CD A 70 SG CYS A 45 1555 1555 2.52 LINK CD CD A 70 O CYS A 34 1555 1555 2.90 LINK CD CD A 70 SG CYS A 34 1555 1555 2.52 LINK CD CD A 71 SG CYS A 67 1555 1555 2.51 LINK CD CD A 71 SG CYS A 38 1555 1555 2.49 LINK CD CD A 71 SG CYS A 45 1555 1555 2.53 LINK CD CD A 71 SG CYS A 42 1555 1555 2.50 LINK CD CD A 72 SG CYS A 38 1555 1555 2.50 LINK CD CD A 72 SG CYS A 51 1555 1555 2.51 LINK CD CD A 72 SG CYS A 37 1555 1555 2.51 LINK CD CD A 72 SG CYS A 35 1555 1555 2.49 SITE *** AC1 6 CYS A 51 CYS A 64 CYS A 66 CYS A 67 SITE *** AC1 6 CD A 71 CD A 72 SITE *** AC2 4 CYS A 34 CYS A 35 CYS A 45 CYS A 49 SITE *** AC3 7 CYS A 38 CYS A 42 CYS A 45 CYS A 51 SITE *** AC3 7 CYS A 67 CD A 69 CD A 72 SITE *** AC4 7 CYS A 35 CYS A 37 CYS A 38 CYS A 51 SITE *** AC4 7 CYS A 64 CD A 69 CD A 71 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 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -131:sc= -0.06 (180deg=-0.541) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 LYS NZ :NH3+ 175:sc= 0.885 (180deg=0.581) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -50:sc= 1.14 USER MOD Single : A 68 GLN : amide:sc= 0.15 X(o=0.15,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 32 -7.367 1.994 8.166 1.00 1.94 N ATOM 2 CA LYS A 32 -6.337 3.073 8.213 1.00 1.49 C ATOM 3 C LYS A 32 -5.594 3.158 6.877 1.00 1.14 C ATOM 4 O LYS A 32 -5.627 2.242 6.079 1.00 1.67 O ATOM 5 CB LYS A 32 -5.379 2.656 9.329 1.00 2.02 C ATOM 6 CG LYS A 32 -5.943 3.101 10.680 1.00 2.50 C ATOM 7 CD LYS A 32 -4.818 3.695 11.530 1.00 3.06 C ATOM 8 CE LYS A 32 -4.744 5.205 11.295 1.00 3.65 C ATOM 9 NZ LYS A 32 -3.381 5.441 10.744 1.00 4.54 N ATOM 0 HA LYS A 32 -6.777 4.054 8.395 1.00 1.49 H new ATOM 0 HB2 LYS A 32 -5.241 1.575 9.319 1.00 2.02 H new ATOM 0 HB3 LYS A 32 -4.399 3.104 9.167 1.00 2.02 H new ATOM 0 HG2 LYS A 32 -6.731 3.840 10.532 1.00 2.50 H new ATOM 0 HG3 LYS A 32 -6.394 2.253 11.195 1.00 2.50 H new ATOM 0 HD2 LYS A 32 -4.997 3.489 12.585 1.00 3.06 H new ATOM 0 HD3 LYS A 32 -3.867 3.229 11.271 1.00 3.06 H new ATOM 0 HE2 LYS A 32 -5.514 5.534 10.598 1.00 3.65 H new ATOM 0 HE3 LYS A 32 -4.896 5.757 12.222 1.00 3.65 H new ATOM 0 HZ1 LYS A 32 -3.253 6.456 10.556 1.00 4.54 H new ATOM 0 HZ2 LYS A 32 -2.669 5.124 11.432 1.00 4.54 H new ATOM 0 HZ3 LYS A 32 -3.268 4.908 9.858 1.00 4.54 H new ATOM 25 N SER A 33 -4.921 4.249 6.628 1.00 1.05 N ATOM 26 CA SER A 33 -4.174 4.387 5.344 1.00 0.88 C ATOM 27 C SER A 33 -3.225 3.205 5.162 1.00 0.95 C ATOM 28 O SER A 33 -2.796 2.901 4.068 1.00 1.93 O ATOM 29 CB SER A 33 -3.389 5.690 5.482 1.00 0.94 C ATOM 30 OG SER A 33 -4.255 6.790 5.235 1.00 1.68 O ATOM 0 H SER A 33 -4.856 5.050 7.257 1.00 1.05 H new ATOM 0 HA SER A 33 -4.835 4.401 4.478 1.00 0.88 H new ATOM 0 HB2 SER A 33 -2.962 5.766 6.482 1.00 0.94 H new ATOM 0 HB3 SER A 33 -2.557 5.703 4.778 1.00 0.94 H new ATOM 0 HG SER A 33 -3.754 7.627 5.325 1.00 1.68 H new ATOM 36 N CYS A 34 -2.909 2.545 6.237 1.00 0.52 N ATOM 37 CA CYS A 34 -1.990 1.363 6.183 1.00 0.56 C ATOM 38 C CYS A 34 -0.896 1.543 5.137 1.00 0.46 C ATOM 39 O CYS A 34 -0.408 0.570 4.611 1.00 0.50 O ATOM 40 CB CYS A 34 -2.876 0.170 5.784 1.00 0.84 C ATOM 41 SG CYS A 34 -3.266 0.229 4.002 1.00 0.62 S ATOM 0 H CYS A 34 -3.251 2.774 7.170 1.00 0.52 H new ATOM 0 HA CYS A 34 -1.492 1.224 7.143 1.00 0.56 H new ATOM 0 HB2 CYS A 34 -2.366 -0.764 6.020 1.00 0.84 H new ATOM 0 HB3 CYS A 34 -3.798 0.185 6.365 1.00 0.84 H new ATOM 47 N CYS A 35 -0.515 2.748 4.796 1.00 0.45 N ATOM 48 CA CYS A 35 0.523 2.876 3.733 1.00 0.46 C ATOM 49 C CYS A 35 0.958 4.309 3.470 1.00 0.42 C ATOM 50 O CYS A 35 0.250 5.264 3.722 1.00 0.72 O ATOM 51 CB CYS A 35 -0.191 2.377 2.489 1.00 0.77 C ATOM 52 SG CYS A 35 0.351 0.713 2.081 1.00 0.63 S ATOM 0 H CYS A 35 -0.864 3.621 5.192 1.00 0.45 H new ATOM 0 HA CYS A 35 1.425 2.335 4.019 1.00 0.46 H new ATOM 0 HB2 CYS A 35 -1.269 2.386 2.652 1.00 0.77 H new ATOM 0 HB3 CYS A 35 0.010 3.047 1.653 1.00 0.77 H new ATOM 58 N SER A 36 2.103 4.426 2.870 1.00 0.43 N ATOM 59 CA SER A 36 2.622 5.745 2.454 1.00 0.43 C ATOM 60 C SER A 36 2.357 5.861 0.951 1.00 0.38 C ATOM 61 O SER A 36 2.430 6.923 0.365 1.00 0.46 O ATOM 62 CB SER A 36 4.119 5.699 2.742 1.00 0.56 C ATOM 63 OG SER A 36 4.403 6.485 3.893 1.00 0.88 O ATOM 0 H SER A 36 2.714 3.641 2.646 1.00 0.43 H new ATOM 0 HA SER A 36 2.165 6.592 2.965 1.00 0.43 H new ATOM 0 HB2 SER A 36 4.438 4.669 2.903 1.00 0.56 H new ATOM 0 HB3 SER A 36 4.677 6.075 1.885 1.00 0.56 H new ATOM 0 HG SER A 36 5.364 6.455 4.080 1.00 0.88 H new ATOM 69 N CYS A 37 2.014 4.748 0.334 1.00 0.33 N ATOM 70 CA CYS A 37 1.700 4.759 -1.131 1.00 0.31 C ATOM 71 C CYS A 37 0.193 4.624 -1.350 1.00 0.25 C ATOM 72 O CYS A 37 -0.295 4.625 -2.464 1.00 0.26 O ATOM 73 CB CYS A 37 2.453 3.592 -1.777 1.00 0.36 C ATOM 74 SG CYS A 37 2.637 2.155 -0.676 1.00 0.40 S ATOM 0 H CYS A 37 1.939 3.836 0.784 1.00 0.33 H new ATOM 0 HA CYS A 37 2.012 5.700 -1.584 1.00 0.31 H new ATOM 0 HB2 CYS A 37 1.926 3.284 -2.680 1.00 0.36 H new ATOM 0 HB3 CYS A 37 3.441 3.933 -2.086 1.00 0.36 H new ATOM 80 N CYS A 38 -0.535 4.493 -0.286 1.00 0.24 N ATOM 81 CA CYS A 38 -1.999 4.338 -0.365 1.00 0.22 C ATOM 82 C CYS A 38 -2.703 5.103 0.750 1.00 0.23 C ATOM 83 O CYS A 38 -2.134 5.350 1.795 1.00 0.27 O ATOM 84 CB CYS A 38 -2.181 2.865 -0.145 1.00 0.24 C ATOM 85 SG CYS A 38 -1.314 1.969 -1.439 1.00 0.32 S ATOM 0 H CYS A 38 -0.161 4.487 0.663 1.00 0.24 H new ATOM 0 HA CYS A 38 -2.411 4.715 -1.301 1.00 0.22 H new ATOM 0 HB2 CYS A 38 -1.795 2.580 0.834 1.00 0.24 H new ATOM 0 HB3 CYS A 38 -3.241 2.611 -0.156 1.00 0.24 H new ATOM 91 N PRO A 39 -3.939 5.419 0.495 1.00 0.27 N ATOM 92 CA PRO A 39 -4.768 6.120 1.480 1.00 0.35 C ATOM 93 C PRO A 39 -5.518 5.077 2.310 1.00 0.31 C ATOM 94 O PRO A 39 -5.275 3.893 2.189 1.00 0.27 O ATOM 95 CB PRO A 39 -5.731 6.921 0.609 1.00 0.42 C ATOM 96 CG PRO A 39 -5.807 6.181 -0.701 1.00 0.40 C ATOM 97 CD PRO A 39 -4.687 5.163 -0.734 1.00 0.31 C ATOM 0 HA PRO A 39 -4.215 6.751 2.176 1.00 0.35 H new ATOM 0 HB2 PRO A 39 -6.713 6.993 1.076 1.00 0.42 H new ATOM 0 HB3 PRO A 39 -5.372 7.940 0.463 1.00 0.42 H new ATOM 0 HG2 PRO A 39 -6.773 5.687 -0.803 1.00 0.40 H new ATOM 0 HG3 PRO A 39 -5.714 6.875 -1.536 1.00 0.40 H new ATOM 0 HD2 PRO A 39 -5.074 4.144 -0.761 1.00 0.31 H new ATOM 0 HD3 PRO A 39 -4.060 5.289 -1.616 1.00 0.31 H new ATOM 105 N ALA A 40 -6.430 5.489 3.135 1.00 0.42 N ATOM 106 CA ALA A 40 -7.188 4.492 3.941 1.00 0.46 C ATOM 107 C ALA A 40 -8.341 3.924 3.115 1.00 0.39 C ATOM 108 O ALA A 40 -9.141 3.146 3.595 1.00 0.45 O ATOM 109 CB ALA A 40 -7.726 5.278 5.126 1.00 0.61 C ATOM 0 H ALA A 40 -6.686 6.464 3.289 1.00 0.42 H new ATOM 0 HA ALA A 40 -6.569 3.651 4.253 1.00 0.46 H new ATOM 0 HB1 ALA A 40 -8.299 4.614 5.773 1.00 0.61 H new ATOM 0 HB2 ALA A 40 -6.895 5.703 5.688 1.00 0.61 H new ATOM 0 HB3 ALA A 40 -8.370 6.081 4.768 1.00 0.61 H new ATOM 115 N GLY A 41 -8.439 4.321 1.878 1.00 0.33 N ATOM 116 CA GLY A 41 -9.548 3.820 1.021 1.00 0.36 C ATOM 117 C GLY A 41 -9.024 2.822 -0.018 1.00 0.33 C ATOM 118 O GLY A 41 -9.796 2.187 -0.709 1.00 0.37 O ATOM 0 H GLY A 41 -7.798 4.971 1.423 1.00 0.33 H new ATOM 0 HA2 GLY A 41 -10.306 3.342 1.642 1.00 0.36 H new ATOM 0 HA3 GLY A 41 -10.031 4.657 0.517 1.00 0.36 H new ATOM 122 N CYS A 42 -7.731 2.666 -0.149 1.00 0.28 N ATOM 123 CA CYS A 42 -7.213 1.711 -1.146 1.00 0.29 C ATOM 124 C CYS A 42 -7.920 0.374 -1.018 1.00 0.28 C ATOM 125 O CYS A 42 -7.676 -0.378 -0.096 1.00 0.27 O ATOM 126 CB CYS A 42 -5.748 1.538 -0.798 1.00 0.27 C ATOM 127 SG CYS A 42 -4.843 1.122 -2.293 1.00 0.33 S ATOM 0 H CYS A 42 -7.023 3.161 0.393 1.00 0.28 H new ATOM 0 HA CYS A 42 -7.367 2.068 -2.164 1.00 0.29 H new ATOM 0 HB2 CYS A 42 -5.353 2.455 -0.361 1.00 0.27 H new ATOM 0 HB3 CYS A 42 -5.627 0.752 -0.053 1.00 0.27 H new ATOM 133 N GLU A 43 -8.771 0.048 -1.938 1.00 0.36 N ATOM 134 CA GLU A 43 -9.445 -1.263 -1.846 1.00 0.38 C ATOM 135 C GLU A 43 -8.465 -2.348 -2.255 1.00 0.35 C ATOM 136 O GLU A 43 -8.705 -3.529 -2.104 1.00 0.37 O ATOM 137 CB GLU A 43 -10.613 -1.184 -2.813 1.00 0.46 C ATOM 138 CG GLU A 43 -11.884 -0.799 -2.055 1.00 0.51 C ATOM 139 CD GLU A 43 -13.047 -1.668 -2.535 1.00 0.86 C ATOM 140 OE1 GLU A 43 -13.035 -2.049 -3.694 1.00 1.47 O ATOM 141 OE2 GLU A 43 -13.928 -1.937 -1.736 1.00 1.54 O ATOM 0 H GLU A 43 -9.027 0.624 -2.740 1.00 0.36 H new ATOM 0 HA GLU A 43 -9.791 -1.497 -0.839 1.00 0.38 H new ATOM 0 HB2 GLU A 43 -10.405 -0.449 -3.591 1.00 0.46 H new ATOM 0 HB3 GLU A 43 -10.751 -2.144 -3.311 1.00 0.46 H new ATOM 0 HG2 GLU A 43 -11.735 -0.931 -0.983 1.00 0.51 H new ATOM 0 HG3 GLU A 43 -12.112 0.254 -2.217 1.00 0.51 H new ATOM 148 N LYS A 44 -7.336 -1.935 -2.715 1.00 0.32 N ATOM 149 CA LYS A 44 -6.279 -2.893 -3.077 1.00 0.32 C ATOM 150 C LYS A 44 -5.704 -3.412 -1.792 1.00 0.27 C ATOM 151 O LYS A 44 -5.167 -4.490 -1.696 1.00 0.29 O ATOM 152 CB LYS A 44 -5.232 -2.033 -3.749 1.00 0.35 C ATOM 153 CG LYS A 44 -5.738 -1.564 -5.102 1.00 0.42 C ATOM 154 CD LYS A 44 -6.187 -2.773 -5.901 1.00 0.60 C ATOM 155 CE LYS A 44 -5.028 -3.763 -6.046 1.00 0.97 C ATOM 156 NZ LYS A 44 -5.650 -5.001 -6.591 1.00 1.21 N ATOM 0 H LYS A 44 -7.095 -0.954 -2.859 1.00 0.32 H new ATOM 0 HA LYS A 44 -6.617 -3.721 -3.700 1.00 0.32 H new ATOM 0 HB2 LYS A 44 -4.997 -1.174 -3.121 1.00 0.35 H new ATOM 0 HB3 LYS A 44 -4.309 -2.599 -3.873 1.00 0.35 H new ATOM 0 HG2 LYS A 44 -6.566 -0.867 -4.974 1.00 0.42 H new ATOM 0 HG3 LYS A 44 -4.951 -1.030 -5.635 1.00 0.42 H new ATOM 0 HD2 LYS A 44 -7.029 -3.256 -5.404 1.00 0.60 H new ATOM 0 HD3 LYS A 44 -6.535 -2.460 -6.886 1.00 0.60 H new ATOM 0 HE2 LYS A 44 -4.260 -3.378 -6.717 1.00 0.97 H new ATOM 0 HE3 LYS A 44 -4.547 -3.952 -5.086 1.00 0.97 H new ATOM 0 HZ1 LYS A 44 -4.919 -5.729 -6.719 1.00 1.21 H new ATOM 0 HZ2 LYS A 44 -6.372 -5.348 -5.928 1.00 1.21 H new ATOM 0 HZ3 LYS A 44 -6.094 -4.792 -7.508 1.00 1.21 H new ATOM 170 N CYS A 45 -5.827 -2.603 -0.807 1.00 0.23 N ATOM 171 CA CYS A 45 -5.293 -2.948 0.528 1.00 0.22 C ATOM 172 C CYS A 45 -6.435 -3.321 1.444 1.00 0.23 C ATOM 173 O CYS A 45 -6.258 -3.723 2.577 1.00 0.27 O ATOM 174 CB CYS A 45 -4.656 -1.654 0.979 1.00 0.22 C ATOM 175 SG CYS A 45 -2.956 -1.569 0.360 1.00 0.29 S ATOM 0 H CYS A 45 -6.285 -1.693 -0.863 1.00 0.23 H new ATOM 0 HA CYS A 45 -4.599 -3.789 0.526 1.00 0.22 H new ATOM 0 HB2 CYS A 45 -5.231 -0.805 0.610 1.00 0.22 H new ATOM 0 HB3 CYS A 45 -4.661 -1.594 2.067 1.00 0.22 H new ATOM 181 N ALA A 46 -7.608 -3.168 0.942 1.00 0.25 N ATOM 182 CA ALA A 46 -8.814 -3.474 1.716 1.00 0.30 C ATOM 183 C ALA A 46 -8.900 -4.968 2.034 1.00 0.29 C ATOM 184 O ALA A 46 -9.761 -5.407 2.771 1.00 0.34 O ATOM 185 CB ALA A 46 -9.901 -3.039 0.763 1.00 0.36 C ATOM 0 H ALA A 46 -7.786 -2.832 -0.005 1.00 0.25 H new ATOM 0 HA ALA A 46 -8.862 -2.984 2.688 1.00 0.30 H new ATOM 0 HB1 ALA A 46 -10.876 -3.213 1.219 1.00 0.36 H new ATOM 0 HB2 ALA A 46 -9.788 -1.978 0.542 1.00 0.36 H new ATOM 0 HB3 ALA A 46 -9.825 -3.612 -0.161 1.00 0.36 H new ATOM 191 N LYS A 47 -8.011 -5.749 1.492 1.00 0.28 N ATOM 192 CA LYS A 47 -8.031 -7.201 1.764 1.00 0.34 C ATOM 193 C LYS A 47 -7.010 -7.533 2.837 1.00 0.37 C ATOM 194 O LYS A 47 -7.263 -8.283 3.759 1.00 0.43 O ATOM 195 CB LYS A 47 -7.651 -7.861 0.440 1.00 0.41 C ATOM 196 CG LYS A 47 -8.488 -9.125 0.238 1.00 0.73 C ATOM 197 CD LYS A 47 -7.953 -10.239 1.139 1.00 1.54 C ATOM 198 CE LYS A 47 -8.895 -11.442 1.080 1.00 2.16 C ATOM 199 NZ LYS A 47 -10.076 -11.045 1.895 1.00 2.74 N ATOM 0 H LYS A 47 -7.267 -5.436 0.868 1.00 0.28 H new ATOM 0 HA LYS A 47 -9.001 -7.546 2.121 1.00 0.34 H new ATOM 0 HB2 LYS A 47 -7.817 -7.167 -0.384 1.00 0.41 H new ATOM 0 HB3 LYS A 47 -6.590 -8.111 0.438 1.00 0.41 H new ATOM 0 HG2 LYS A 47 -9.533 -8.923 0.472 1.00 0.73 H new ATOM 0 HG3 LYS A 47 -8.450 -9.437 -0.806 1.00 0.73 H new ATOM 0 HD2 LYS A 47 -6.953 -10.531 0.819 1.00 1.54 H new ATOM 0 HD3 LYS A 47 -7.867 -9.881 2.165 1.00 1.54 H new ATOM 0 HE2 LYS A 47 -9.182 -11.669 0.053 1.00 2.16 H new ATOM 0 HE3 LYS A 47 -8.419 -12.336 1.483 1.00 2.16 H new ATOM 0 HZ1 LYS A 47 -10.303 -11.804 2.569 1.00 2.74 H new ATOM 0 HZ2 LYS A 47 -9.860 -10.171 2.417 1.00 2.74 H new ATOM 0 HZ3 LYS A 47 -10.891 -10.882 1.269 1.00 2.74 H new ATOM 213 N ASP A 48 -5.861 -6.962 2.712 1.00 0.36 N ATOM 214 CA ASP A 48 -4.783 -7.199 3.698 1.00 0.44 C ATOM 215 C ASP A 48 -3.541 -6.429 3.276 1.00 0.43 C ATOM 216 O ASP A 48 -2.430 -6.917 3.352 1.00 0.51 O ATOM 217 CB ASP A 48 -4.533 -8.704 3.663 1.00 0.53 C ATOM 218 CG ASP A 48 -3.338 -9.046 4.555 1.00 0.65 C ATOM 219 OD1 ASP A 48 -2.907 -8.176 5.294 1.00 1.27 O ATOM 220 OD2 ASP A 48 -2.873 -10.172 4.484 1.00 1.29 O ATOM 0 H ASP A 48 -5.614 -6.327 1.953 1.00 0.36 H new ATOM 0 HA ASP A 48 -5.045 -6.867 4.703 1.00 0.44 H new ATOM 0 HB2 ASP A 48 -5.420 -9.238 4.005 1.00 0.53 H new ATOM 0 HB3 ASP A 48 -4.341 -9.027 2.640 1.00 0.53 H new ATOM 225 N CYS A 49 -3.729 -5.227 2.823 1.00 0.36 N ATOM 226 CA CYS A 49 -2.562 -4.411 2.379 1.00 0.36 C ATOM 227 C CYS A 49 -1.774 -5.190 1.325 1.00 0.39 C ATOM 228 O CYS A 49 -0.857 -5.926 1.632 1.00 0.45 O ATOM 229 CB CYS A 49 -1.732 -4.197 3.644 1.00 0.42 C ATOM 230 SG CYS A 49 -0.581 -2.822 3.397 1.00 0.47 S ATOM 0 H CYS A 49 -4.637 -4.770 2.739 1.00 0.36 H new ATOM 0 HA CYS A 49 -2.848 -3.461 1.927 1.00 0.36 H new ATOM 0 HB2 CYS A 49 -2.388 -3.987 4.489 1.00 0.42 H new ATOM 0 HB3 CYS A 49 -1.181 -5.106 3.886 1.00 0.42 H new ATOM 236 N VAL A 50 -2.147 -5.045 0.085 1.00 0.42 N ATOM 237 CA VAL A 50 -1.456 -5.782 -1.003 1.00 0.47 C ATOM 238 C VAL A 50 0.038 -5.453 -1.029 1.00 0.48 C ATOM 239 O VAL A 50 0.836 -6.216 -1.537 1.00 0.48 O ATOM 240 CB VAL A 50 -2.137 -5.335 -2.301 1.00 0.51 C ATOM 241 CG1 VAL A 50 -3.438 -6.113 -2.495 1.00 0.53 C ATOM 242 CG2 VAL A 50 -2.450 -3.833 -2.279 1.00 0.45 C ATOM 0 H VAL A 50 -2.909 -4.441 -0.222 1.00 0.42 H new ATOM 0 HA VAL A 50 -1.528 -6.860 -0.862 1.00 0.47 H new ATOM 0 HB VAL A 50 -1.452 -5.535 -3.125 1.00 0.51 H new ATOM 0 HG11 VAL A 50 -3.919 -5.792 -3.419 1.00 0.53 H new ATOM 0 HG12 VAL A 50 -3.219 -7.179 -2.551 1.00 0.53 H new ATOM 0 HG13 VAL A 50 -4.105 -5.923 -1.654 1.00 0.53 H new ATOM 0 HG21 VAL A 50 -2.933 -3.548 -3.214 1.00 0.45 H new ATOM 0 HG22 VAL A 50 -3.116 -3.612 -1.445 1.00 0.45 H new ATOM 0 HG23 VAL A 50 -1.524 -3.270 -2.162 1.00 0.45 H new ATOM 252 N CYS A 51 0.434 -4.339 -0.480 1.00 0.49 N ATOM 253 CA CYS A 51 1.892 -4.012 -0.482 1.00 0.52 C ATOM 254 C CYS A 51 2.505 -4.314 0.888 1.00 0.70 C ATOM 255 O CYS A 51 3.611 -3.908 1.182 1.00 1.07 O ATOM 256 CB CYS A 51 2.085 -2.513 -0.825 1.00 0.62 C ATOM 257 SG CYS A 51 0.519 -1.666 -1.149 1.00 0.70 S ATOM 0 H CYS A 51 -0.174 -3.650 -0.037 1.00 0.49 H new ATOM 0 HA CYS A 51 2.393 -4.624 -1.232 1.00 0.52 H new ATOM 0 HB2 CYS A 51 2.597 -2.018 0.000 1.00 0.62 H new ATOM 0 HB3 CYS A 51 2.730 -2.424 -1.700 1.00 0.62 H new ATOM 263 N LYS A 52 1.802 -5.025 1.727 1.00 0.61 N ATOM 264 CA LYS A 52 2.353 -5.352 3.071 1.00 0.92 C ATOM 265 C LYS A 52 3.822 -5.744 2.969 1.00 0.94 C ATOM 266 O LYS A 52 4.613 -5.491 3.855 1.00 1.19 O ATOM 267 CB LYS A 52 1.519 -6.534 3.551 1.00 1.23 C ATOM 268 CG LYS A 52 0.714 -6.111 4.773 1.00 1.55 C ATOM 269 CD LYS A 52 1.529 -6.401 6.033 1.00 1.61 C ATOM 270 CE LYS A 52 0.767 -5.908 7.265 1.00 2.01 C ATOM 271 NZ LYS A 52 1.805 -5.753 8.322 1.00 2.20 N ATOM 0 H LYS A 52 0.870 -5.393 1.539 1.00 0.61 H new ATOM 0 HA LYS A 52 2.304 -4.504 3.754 1.00 0.92 H new ATOM 0 HB2 LYS A 52 0.851 -6.870 2.758 1.00 1.23 H new ATOM 0 HB3 LYS A 52 2.166 -7.375 3.800 1.00 1.23 H new ATOM 0 HG2 LYS A 52 0.474 -5.049 4.716 1.00 1.55 H new ATOM 0 HG3 LYS A 52 -0.233 -6.650 4.805 1.00 1.55 H new ATOM 0 HD2 LYS A 52 1.720 -7.471 6.116 1.00 1.61 H new ATOM 0 HD3 LYS A 52 2.499 -5.908 5.972 1.00 1.61 H new ATOM 0 HE2 LYS A 52 0.263 -4.963 7.065 1.00 2.01 H new ATOM 0 HE3 LYS A 52 -0.000 -6.621 7.566 1.00 2.01 H new ATOM 0 HZ1 LYS A 52 1.359 -5.417 9.200 1.00 2.20 H new ATOM 0 HZ2 LYS A 52 2.263 -6.670 8.495 1.00 2.20 H new ATOM 0 HZ3 LYS A 52 2.518 -5.063 8.010 1.00 2.20 H new ATOM 285 N GLY A 53 4.183 -6.362 1.893 1.00 0.92 N ATOM 286 CA GLY A 53 5.599 -6.786 1.710 1.00 1.17 C ATOM 287 C GLY A 53 6.516 -5.567 1.801 1.00 0.85 C ATOM 288 O GLY A 53 6.614 -4.784 0.877 1.00 0.85 O ATOM 0 H GLY A 53 3.558 -6.597 1.122 1.00 0.92 H new ATOM 0 HA2 GLY A 53 5.872 -7.516 2.472 1.00 1.17 H new ATOM 0 HA3 GLY A 53 5.721 -7.274 0.743 1.00 1.17 H new ATOM 292 N GLU A 54 7.193 -5.400 2.904 1.00 1.09 N ATOM 293 CA GLU A 54 8.106 -4.231 3.042 1.00 1.28 C ATOM 294 C GLU A 54 9.477 -4.571 2.464 1.00 1.32 C ATOM 295 O GLU A 54 10.505 -4.301 3.053 1.00 1.73 O ATOM 296 CB GLU A 54 8.194 -3.967 4.543 1.00 1.88 C ATOM 297 CG GLU A 54 7.057 -3.033 4.954 1.00 2.07 C ATOM 298 CD GLU A 54 7.627 -1.826 5.702 1.00 2.62 C ATOM 299 OE1 GLU A 54 8.575 -1.239 5.205 1.00 3.05 O ATOM 300 OE2 GLU A 54 7.106 -1.509 6.758 1.00 3.17 O ATOM 0 H GLU A 54 7.154 -6.020 3.713 1.00 1.09 H new ATOM 0 HA GLU A 54 7.746 -3.354 2.504 1.00 1.28 H new ATOM 0 HB2 GLU A 54 8.128 -4.905 5.094 1.00 1.88 H new ATOM 0 HB3 GLU A 54 9.156 -3.519 4.790 1.00 1.88 H new ATOM 0 HG2 GLU A 54 6.509 -2.701 4.072 1.00 2.07 H new ATOM 0 HG3 GLU A 54 6.348 -3.565 5.588 1.00 2.07 H new ATOM 307 N GLU A 55 9.488 -5.160 1.306 1.00 1.10 N ATOM 308 CA GLU A 55 10.768 -5.529 0.652 1.00 1.37 C ATOM 309 C GLU A 55 11.187 -4.423 -0.319 1.00 1.48 C ATOM 310 O GLU A 55 11.725 -3.408 0.076 1.00 1.73 O ATOM 311 CB GLU A 55 10.436 -6.819 -0.090 1.00 1.49 C ATOM 312 CG GLU A 55 10.019 -7.891 0.915 1.00 1.96 C ATOM 313 CD GLU A 55 11.264 -8.550 1.510 1.00 2.34 C ATOM 314 OE1 GLU A 55 12.346 -8.027 1.297 1.00 2.85 O ATOM 315 OE2 GLU A 55 11.116 -9.567 2.167 1.00 2.62 O ATOM 0 H GLU A 55 8.651 -5.405 0.777 1.00 1.10 H new ATOM 0 HA GLU A 55 11.595 -5.658 1.350 1.00 1.37 H new ATOM 0 HB2 GLU A 55 9.632 -6.643 -0.805 1.00 1.49 H new ATOM 0 HB3 GLU A 55 11.302 -7.157 -0.660 1.00 1.49 H new ATOM 0 HG2 GLU A 55 9.417 -7.446 1.707 1.00 1.96 H new ATOM 0 HG3 GLU A 55 9.398 -8.641 0.425 1.00 1.96 H new ATOM 322 N GLY A 56 10.927 -4.602 -1.582 1.00 1.59 N ATOM 323 CA GLY A 56 11.287 -3.555 -2.574 1.00 1.92 C ATOM 324 C GLY A 56 10.074 -2.653 -2.802 1.00 1.84 C ATOM 325 O GLY A 56 10.145 -1.660 -3.499 1.00 2.18 O ATOM 0 H GLY A 56 10.479 -5.432 -1.971 1.00 1.59 H new ATOM 0 HA2 GLY A 56 12.131 -2.968 -2.213 1.00 1.92 H new ATOM 0 HA3 GLY A 56 11.597 -4.015 -3.512 1.00 1.92 H new ATOM 329 N ALA A 57 8.955 -2.998 -2.219 1.00 1.44 N ATOM 330 CA ALA A 57 7.731 -2.178 -2.394 1.00 1.44 C ATOM 331 C ALA A 57 7.666 -1.079 -1.344 1.00 0.99 C ATOM 332 O ALA A 57 6.626 -0.772 -0.795 1.00 1.36 O ATOM 333 CB ALA A 57 6.596 -3.151 -2.194 1.00 1.93 C ATOM 0 H ALA A 57 8.841 -3.820 -1.626 1.00 1.44 H new ATOM 0 HA ALA A 57 7.700 -1.687 -3.366 1.00 1.44 H new ATOM 0 HB1 ALA A 57 5.646 -2.629 -2.306 1.00 1.93 H new ATOM 0 HB2 ALA A 57 6.663 -3.946 -2.937 1.00 1.93 H new ATOM 0 HB3 ALA A 57 6.658 -3.582 -1.195 1.00 1.93 H new ATOM 339 N LYS A 58 8.778 -0.500 -1.072 1.00 0.75 N ATOM 340 CA LYS A 58 8.856 0.587 -0.064 1.00 1.08 C ATOM 341 C LYS A 58 7.629 1.502 -0.148 1.00 0.96 C ATOM 342 O LYS A 58 7.235 1.933 -1.214 1.00 1.04 O ATOM 343 CB LYS A 58 10.121 1.345 -0.443 1.00 1.64 C ATOM 344 CG LYS A 58 11.330 0.633 0.157 1.00 2.03 C ATOM 345 CD LYS A 58 11.768 -0.500 -0.771 1.00 2.73 C ATOM 346 CE LYS A 58 13.289 -0.654 -0.707 1.00 3.43 C ATOM 347 NZ LYS A 58 13.525 -1.716 0.309 1.00 4.07 N ATOM 0 H LYS A 58 9.667 -0.734 -1.513 1.00 0.75 H new ATOM 0 HA LYS A 58 8.879 0.210 0.958 1.00 1.08 H new ATOM 0 HB2 LYS A 58 10.216 1.398 -1.528 1.00 1.64 H new ATOM 0 HB3 LYS A 58 10.069 2.370 -0.077 1.00 1.64 H new ATOM 0 HG2 LYS A 58 12.148 1.339 0.297 1.00 2.03 H new ATOM 0 HG3 LYS A 58 11.080 0.235 1.141 1.00 2.03 H new ATOM 0 HD2 LYS A 58 11.285 -1.432 -0.477 1.00 2.73 H new ATOM 0 HD3 LYS A 58 11.456 -0.288 -1.794 1.00 2.73 H new ATOM 0 HE2 LYS A 58 13.698 -0.937 -1.677 1.00 3.43 H new ATOM 0 HE3 LYS A 58 13.769 0.281 -0.419 1.00 3.43 H new ATOM 0 HZ1 LYS A 58 14.540 -1.939 0.349 1.00 4.07 H new ATOM 0 HZ2 LYS A 58 13.207 -1.382 1.241 1.00 4.07 H new ATOM 0 HZ3 LYS A 58 12.993 -2.571 0.048 1.00 4.07 H new ATOM 361 N ALA A 59 7.028 1.803 0.972 1.00 0.95 N ATOM 362 CA ALA A 59 5.831 2.694 0.962 1.00 0.90 C ATOM 363 C ALA A 59 6.271 4.152 0.986 1.00 0.74 C ATOM 364 O ALA A 59 5.660 5.013 0.385 1.00 0.69 O ATOM 365 CB ALA A 59 5.066 2.345 2.236 1.00 1.11 C ATOM 0 H ALA A 59 7.314 1.471 1.893 1.00 0.95 H new ATOM 0 HA ALA A 59 5.218 2.557 0.071 1.00 0.90 H new ATOM 0 HB1 ALA A 59 4.169 2.960 2.302 1.00 1.11 H new ATOM 0 HB2 ALA A 59 4.783 1.293 2.214 1.00 1.11 H new ATOM 0 HB3 ALA A 59 5.699 2.533 3.103 1.00 1.11 H new ATOM 371 N GLU A 60 7.340 4.419 1.669 1.00 0.76 N ATOM 372 CA GLU A 60 7.872 5.806 1.747 1.00 0.69 C ATOM 373 C GLU A 60 7.759 6.462 0.392 1.00 0.55 C ATOM 374 O GLU A 60 7.518 7.644 0.257 1.00 0.53 O ATOM 375 CB GLU A 60 9.322 5.612 2.121 1.00 0.83 C ATOM 376 CG GLU A 60 9.988 4.791 1.031 1.00 1.31 C ATOM 377 CD GLU A 60 11.384 4.363 1.485 1.00 1.61 C ATOM 378 OE1 GLU A 60 11.474 3.397 2.226 1.00 2.07 O ATOM 379 OE2 GLU A 60 12.339 5.009 1.088 1.00 2.00 O ATOM 0 H GLU A 60 7.880 3.725 2.187 1.00 0.76 H new ATOM 0 HA GLU A 60 7.339 6.439 2.456 1.00 0.69 H new ATOM 0 HB2 GLU A 60 9.819 6.576 2.228 1.00 0.83 H new ATOM 0 HB3 GLU A 60 9.402 5.104 3.082 1.00 0.83 H new ATOM 0 HG2 GLU A 60 9.384 3.912 0.804 1.00 1.31 H new ATOM 0 HG3 GLU A 60 10.057 5.376 0.114 1.00 1.31 H new ATOM 386 N ALA A 61 7.914 5.667 -0.604 1.00 0.56 N ATOM 387 CA ALA A 61 7.802 6.153 -2.006 1.00 0.55 C ATOM 388 C ALA A 61 6.678 7.183 -2.129 1.00 0.46 C ATOM 389 O ALA A 61 6.683 8.002 -3.021 1.00 0.59 O ATOM 390 CB ALA A 61 7.422 4.911 -2.799 1.00 0.65 C ATOM 0 H ALA A 61 8.119 4.672 -0.515 1.00 0.56 H new ATOM 0 HA ALA A 61 8.721 6.627 -2.350 1.00 0.55 H new ATOM 0 HB1 ALA A 61 7.316 5.170 -3.852 1.00 0.65 H new ATOM 0 HB2 ALA A 61 8.200 4.156 -2.688 1.00 0.65 H new ATOM 0 HB3 ALA A 61 6.477 4.516 -2.426 1.00 0.65 H new ATOM 396 N GLU A 62 5.707 7.094 -1.243 1.00 0.36 N ATOM 397 CA GLU A 62 4.515 7.994 -1.235 1.00 0.36 C ATOM 398 C GLU A 62 3.420 7.390 -2.088 1.00 0.34 C ATOM 399 O GLU A 62 2.253 7.698 -1.949 1.00 0.36 O ATOM 400 CB GLU A 62 4.963 9.331 -1.779 1.00 0.48 C ATOM 401 CG GLU A 62 6.234 9.787 -1.058 1.00 0.71 C ATOM 402 CD GLU A 62 6.193 11.304 -0.859 1.00 1.16 C ATOM 403 OE1 GLU A 62 5.185 11.791 -0.372 1.00 1.68 O ATOM 404 OE2 GLU A 62 7.170 11.952 -1.195 1.00 1.89 O ATOM 0 H GLU A 62 5.699 6.401 -0.495 1.00 0.36 H new ATOM 0 HA GLU A 62 4.113 8.121 -0.230 1.00 0.36 H new ATOM 0 HB2 GLU A 62 5.150 9.254 -2.850 1.00 0.48 H new ATOM 0 HB3 GLU A 62 4.174 10.071 -1.646 1.00 0.48 H new ATOM 0 HG2 GLU A 62 6.318 9.285 -0.094 1.00 0.71 H new ATOM 0 HG3 GLU A 62 7.114 9.510 -1.639 1.00 0.71 H new ATOM 411 N LYS A 63 3.800 6.523 -2.959 1.00 0.36 N ATOM 412 CA LYS A 63 2.834 5.850 -3.837 1.00 0.36 C ATOM 413 C LYS A 63 3.448 4.549 -4.346 1.00 0.40 C ATOM 414 O LYS A 63 4.651 4.397 -4.398 1.00 0.43 O ATOM 415 CB LYS A 63 2.589 6.845 -4.935 1.00 0.41 C ATOM 416 CG LYS A 63 3.915 7.183 -5.537 1.00 0.47 C ATOM 417 CD LYS A 63 4.281 6.042 -6.461 1.00 0.50 C ATOM 418 CE LYS A 63 4.685 6.580 -7.836 1.00 0.57 C ATOM 419 NZ LYS A 63 6.021 5.979 -8.108 1.00 1.16 N ATOM 0 H LYS A 63 4.770 6.244 -3.103 1.00 0.36 H new ATOM 0 HA LYS A 63 1.899 5.571 -3.351 1.00 0.36 H new ATOM 0 HB2 LYS A 63 1.921 6.428 -5.688 1.00 0.41 H new ATOM 0 HB3 LYS A 63 2.107 7.740 -4.541 1.00 0.41 H new ATOM 0 HG2 LYS A 63 3.862 8.123 -6.086 1.00 0.47 H new ATOM 0 HG3 LYS A 63 4.670 7.310 -4.761 1.00 0.47 H new ATOM 0 HD2 LYS A 63 5.102 5.467 -6.032 1.00 0.50 H new ATOM 0 HD3 LYS A 63 3.435 5.362 -6.563 1.00 0.50 H new ATOM 0 HE2 LYS A 63 3.961 6.295 -8.600 1.00 0.57 H new ATOM 0 HE3 LYS A 63 4.735 7.669 -7.835 1.00 0.57 H new ATOM 0 HZ1 LYS A 63 6.365 6.302 -9.035 1.00 1.16 H new ATOM 0 HZ2 LYS A 63 6.691 6.273 -7.369 1.00 1.16 H new ATOM 0 HZ3 LYS A 63 5.941 4.942 -8.110 1.00 1.16 H new ATOM 433 N CYS A 64 2.640 3.609 -4.704 1.00 0.40 N ATOM 434 CA CYS A 64 3.198 2.314 -5.207 1.00 0.45 C ATOM 435 C CYS A 64 2.769 2.044 -6.649 1.00 0.49 C ATOM 436 O CYS A 64 2.299 2.920 -7.347 1.00 0.54 O ATOM 437 CB CYS A 64 2.673 1.212 -4.289 1.00 0.42 C ATOM 438 SG CYS A 64 0.910 1.429 -3.951 1.00 0.57 S ATOM 0 H CYS A 64 1.622 3.667 -4.676 1.00 0.40 H new ATOM 0 HA CYS A 64 4.287 2.350 -5.200 1.00 0.45 H new ATOM 0 HB2 CYS A 64 2.840 0.239 -4.751 1.00 0.42 H new ATOM 0 HB3 CYS A 64 3.230 1.220 -3.352 1.00 0.42 H new ATOM 444 N SER A 65 2.950 0.832 -7.102 1.00 0.51 N ATOM 445 CA SER A 65 2.582 0.490 -8.502 1.00 0.57 C ATOM 446 C SER A 65 1.789 -0.820 -8.552 1.00 0.58 C ATOM 447 O SER A 65 1.708 -1.463 -9.579 1.00 0.64 O ATOM 448 CB SER A 65 3.922 0.323 -9.207 1.00 0.65 C ATOM 449 OG SER A 65 3.704 -0.110 -10.543 1.00 0.78 O ATOM 0 H SER A 65 3.339 0.062 -6.558 1.00 0.51 H new ATOM 0 HA SER A 65 1.951 1.250 -8.963 1.00 0.57 H new ATOM 0 HB2 SER A 65 4.467 1.267 -9.204 1.00 0.65 H new ATOM 0 HB3 SER A 65 4.537 -0.402 -8.674 1.00 0.65 H new ATOM 0 HG SER A 65 3.102 -0.883 -10.542 1.00 0.78 H new ATOM 455 N CYS A 66 1.193 -1.218 -7.462 1.00 0.54 N ATOM 456 CA CYS A 66 0.398 -2.490 -7.484 1.00 0.56 C ATOM 457 C CYS A 66 -1.086 -2.173 -7.447 1.00 0.52 C ATOM 458 O CYS A 66 -1.889 -2.753 -8.151 1.00 0.59 O ATOM 459 CB CYS A 66 0.772 -3.326 -6.239 1.00 0.54 C ATOM 460 SG CYS A 66 1.686 -2.370 -4.994 1.00 1.11 S ATOM 0 H CYS A 66 1.217 -0.730 -6.567 1.00 0.54 H new ATOM 0 HA CYS A 66 0.620 -3.046 -8.395 1.00 0.56 H new ATOM 0 HB2 CYS A 66 -0.137 -3.724 -5.788 1.00 0.54 H new ATOM 0 HB3 CYS A 66 1.375 -4.180 -6.549 1.00 0.54 H new ATOM 466 N CYS A 67 -1.440 -1.259 -6.617 1.00 0.48 N ATOM 467 CA CYS A 67 -2.858 -0.862 -6.476 1.00 0.51 C ATOM 468 C CYS A 67 -3.267 0.051 -7.620 1.00 0.64 C ATOM 469 O CYS A 67 -4.346 -0.051 -8.171 1.00 1.02 O ATOM 470 CB CYS A 67 -2.870 -0.110 -5.154 1.00 0.49 C ATOM 471 SG CYS A 67 -2.252 -1.202 -3.853 1.00 0.43 S ATOM 0 H CYS A 67 -0.794 -0.753 -6.011 1.00 0.48 H new ATOM 0 HA CYS A 67 -3.551 -1.703 -6.497 1.00 0.51 H new ATOM 0 HB2 CYS A 67 -2.249 0.783 -5.223 1.00 0.49 H new ATOM 0 HB3 CYS A 67 -3.881 0.222 -4.919 1.00 0.49 H new ATOM 477 N GLN A 68 -2.400 0.942 -7.963 1.00 0.59 N ATOM 478 CA GLN A 68 -2.679 1.902 -9.066 1.00 0.69 C ATOM 479 C GLN A 68 -3.457 1.216 -10.193 1.00 0.87 C ATOM 480 O GLN A 68 -4.672 1.323 -10.196 1.00 1.05 O ATOM 481 CB GLN A 68 -1.301 2.343 -9.558 1.00 0.65 C ATOM 482 CG GLN A 68 -0.567 3.068 -8.428 1.00 0.54 C ATOM 483 CD GLN A 68 -0.520 4.566 -8.729 1.00 0.84 C ATOM 484 OE1 GLN A 68 -1.495 5.140 -9.173 1.00 1.38 O ATOM 485 NE2 GLN A 68 0.581 5.227 -8.506 1.00 0.76 N ATOM 486 OXT GLN A 68 -2.824 0.598 -11.032 1.00 1.73 O ATOM 0 H GLN A 68 -1.488 1.055 -7.521 1.00 0.59 H new ATOM 0 HA GLN A 68 -3.287 2.744 -8.734 1.00 0.69 H new ATOM 0 HB2 GLN A 68 -0.725 1.477 -9.884 1.00 0.65 H new ATOM 0 HB3 GLN A 68 -1.404 3.001 -10.421 1.00 0.65 H new ATOM 0 HG2 GLN A 68 -1.074 2.893 -7.479 1.00 0.54 H new ATOM 0 HG3 GLN A 68 0.445 2.675 -8.326 1.00 0.54 H new ATOM 0 HE21 GLN A 68 1.399 4.745 -8.133 1.00 0.76 H new ATOM 0 HE22 GLN A 68 0.625 6.227 -8.704 1.00 0.76 H new TER 495 GLN A 68 HETATM 496 CD CD A 69 0.220 -0.947 -3.531 1.00 0.41 CD HETATM 497 CD CD A 70 -1.640 -0.791 2.365 1.00 0.38 CD HETATM 498 CD CD A 71 -2.733 -0.070 -1.665 1.00 0.32 CD HETATM 499 CD CD A 72 0.588 0.727 -0.402 1.00 0.39 CD CONECT 39 497 CONECT 41 497 CONECT 52 497 499 CONECT 74 499 CONECT 85 498 499 CONECT 127 498 CONECT 175 497 498 CONECT 230 497 CONECT 257 496 499 CONECT 438 496 CONECT 460 496 CONECT 471 496 498 CONECT 496 257 438 460 471 CONECT 497 39 41 52 175 CONECT 497 230 CONECT 498 85 127 175 471 CONECT 499 52 74 85 257 END