USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 343 hydrogens (0 hets) HEADER VIRAL PROTEIN 21-SEP-04 1XI7 TITLE NMR STRUCTURE OF THE CARBOXYL-TERMINAL CYSTEINE DOMAIN OF THE VHV1.1 TITLE 2 POLYDNAVIRAL GENE PRODUCT COMPND MOL_ID: 1; COMPND 2 MOLECULE: CYSTEINE-RICH OMEGA-CONOTOXIN HOMOLOG VHV1.1; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: C-TERMINAL CYSTEINE-RICH DOMAIN; COMPND 5 SYNONYM: VHV1.1 PROTEIN; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CAMPOLETIS SONORENSIS ICHNOVIRUS; SOURCE 3 ORGANISM_TAXID: 10484; SOURCE 4 GENE: PVX900 CLONE; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET-32B(+) KEYWDS CYSTINE KNOT, ANTIPARALLEL BETA SHEET STRUCTURAL SCAFFOLD, VIRAL KEYWDS 2 PROTEIN EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR J.EINERWOLD,M.JASEJA,K.HAPNER,B.WEBB,V.COPIE REVDAT 3 10-AUG-11 1XI7 1 SOURCE VERSN REVDAT 2 24-FEB-09 1XI7 1 VERSN REVDAT 1 05-OCT-04 1XI7 0 JRNL AUTH J.EINERWOLD,M.JASEJA,K.HAPNER,B.WEBB,V.COPIE JRNL TITL SOLUTION STRUCTURE OF THE CARBOXYL-TERMINAL CYSTEINE-RICH JRNL TITL 2 DOMAIN OF THE VHV1.1 POLYDNAVIRAL GENE PRODUCT: COMPARISON JRNL TITL 3 WITH OTHER CYSTINE KNOT STRUCTURAL FOLDS JRNL REF BIOCHEMISTRY V. 40 14404 2001 JRNL REFN ISSN 0006-2960 JRNL PMID 11724552 JRNL DOI 10.1021/BI011499S REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS 1.0 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1XI7 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 24-SEP-04. REMARK 100 THE RCSB ID CODE IS RCSB030392. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 310; 315; 305 REMARK 210 PH : 5.7; 5.7; 5.0 REMARK 210 IONIC STRENGTH : 100MM NACL; 100MM NACL; 100MM REMARK 210 NACL REMARK 210 PRESSURE : AMBIENT; AMBIENT; AMBIENT REMARK 210 SAMPLE CONTENTS : 1MM C-TERM VHV1.1, 25MM REMARK 210 PHOSPHATE BUFFER, 100MM NACL, 1MM REMARK 210 EDTA, 0.01% SODIUM AZIDE REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY; DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : DRX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 2.6, CNS 1.0 REMARK 210 METHOD USED : TORSION ANGLE DYNAMICS & REMARK 210 SIMULATED ANNEALING PROTOCOL REMARK 210 USING THE CNS PROGRAM REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 1 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : AVERAGE STRUCTURE REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D PROTON NMR REMARK 210 TECHNIQUES 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 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 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 ALA A 1 REMARK 465 MET A 2 REMARK 465 VAL A 3 REMARK 465 SER A 4 REMARK 465 SER A 5 REMARK 465 GLY A 53 REMARK 465 VAL A 54 REMARK 465 ARG A 55 REMARK 465 GLY A 56 REMARK 465 LEU A 57 REMARK 465 PRO A 58 REMARK 465 ASN A 59 REMARK 465 GLY A 60 REMARK 465 ALA A 61 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 TYR A 11 61.10 61.12 REMARK 500 ASN A 16 40.61 -96.83 REMARK 500 ALA A 17 115.71 -175.32 REMARK 500 TYR A 28 133.39 63.11 REMARK 500 PHE A 50 -165.93 -160.13 REMARK 500 ASP A 51 118.97 64.51 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1XJ1 RELATED DB: PDB REMARK 900 25 ENSEMBLE STRUCTURES DBREF 1XI7 A 3 61 UNP Q89632 Q89632_CSV 159 217 SEQADV 1XI7 ALA A 1 UNP Q89632 CLONING ARTIFACT SEQADV 1XI7 MET A 2 UNP Q89632 CLONING ARTIFACT SEQRES 1 A 61 ALA MET VAL SER SER THR CYS ILE GLY HIS TYR GLN LYS SEQRES 2 A 61 CYS VAL ASN ALA ASP LYS PRO CYS CYS SER LYS THR VAL SEQRES 3 A 61 ARG TYR GLY ASP SER LYS ASN VAL ARG LYS PHE ILE CYS SEQRES 4 A 61 ASP ARG ASP GLY GLU GLY VAL CYS VAL PRO PHE ASP GLY SEQRES 5 A 61 GLY VAL ARG GLY LEU PRO ASN GLY ALA SHEET 1 A 4 GLN A 12 LYS A 13 0 SHEET 2 A 4 VAL A 46 PHE A 50 -1 O CYS A 47 N GLN A 12 SHEET 3 A 4 ASN A 33 ASP A 40 -1 N LYS A 36 O PHE A 50 SHEET 4 A 4 LYS A 24 VAL A 26 -1 N VAL A 26 O ASN A 33 SSBOND *** CYS A 7 CYS A 22 1555 1555 2.03 SSBOND *** CYS A 14 CYS A 39 1555 1555 2.03 SSBOND *** CYS A 21 CYS A 47 1555 1555 2.03 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 6 THR OG1 : rot -16:sc= 0.69 USER MOD Single : A 10 HIS : no HD1:sc= -0.0586 X(o=-0.059,f=-0.46) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.446 X(o=-0.45,f=-0.46) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc=-0.00447 X(o=-0.0045,f=-0.19) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 21:sc= -0.775 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 146:sc= 1.12 (180deg=-0.244) USER MOD Single : A 33 ASN : amide:sc= -0.159 X(o=-0.16,f=-0.029) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -11.410 -1.307 -6.105 1.00 1.97 N ATOM 2 CA THR A 6 -10.238 -1.426 -7.011 1.00 1.52 C ATOM 3 C THR A 6 -8.938 -1.118 -6.274 1.00 1.53 C ATOM 4 O THR A 6 -8.130 -2.011 -6.022 1.00 2.28 O ATOM 5 CB THR A 6 -10.425 -0.457 -8.180 1.00 2.12 C ATOM 6 OG1 THR A 6 -11.183 0.670 -7.780 1.00 2.79 O ATOM 7 CG2 THR A 6 -11.122 -1.081 -9.369 1.00 2.72 C ATOM 0 HA THR A 6 -10.172 -2.450 -7.379 1.00 1.52 H new ATOM 0 HB THR A 6 -9.418 -0.169 -8.481 1.00 2.12 H new ATOM 0 HG1 THR A 6 -11.634 0.476 -6.932 1.00 2.79 H new ATOM 0 HG21 THR A 6 -11.223 -0.340 -10.162 1.00 2.72 H new ATOM 0 HG22 THR A 6 -10.536 -1.925 -9.733 1.00 2.72 H new ATOM 0 HG23 THR A 6 -12.111 -1.429 -9.070 1.00 2.72 H new ATOM 15 N CYS A 7 -8.745 0.151 -5.931 1.00 1.11 N ATOM 16 CA CYS A 7 -7.544 0.576 -5.221 1.00 1.10 C ATOM 17 C CYS A 7 -7.516 0.009 -3.810 1.00 1.05 C ATOM 18 O CYS A 7 -8.492 0.103 -3.066 1.00 1.08 O ATOM 19 CB CYS A 7 -7.460 2.103 -5.177 1.00 1.22 C ATOM 20 SG CYS A 7 -6.469 2.832 -6.520 1.00 1.35 S ATOM 0 H CYS A 7 -9.404 0.903 -6.133 1.00 1.11 H new ATOM 0 HA CYS A 7 -6.680 0.191 -5.762 1.00 1.10 H new ATOM 0 HB2 CYS A 7 -8.469 2.513 -5.221 1.00 1.22 H new ATOM 0 HB3 CYS A 7 -7.034 2.405 -4.220 1.00 1.22 H new ATOM 25 N ILE A 8 -6.388 -0.588 -3.461 1.00 1.05 N ATOM 26 CA ILE A 8 -6.202 -1.188 -2.156 1.00 1.05 C ATOM 27 C ILE A 8 -5.883 -0.130 -1.100 1.00 1.03 C ATOM 28 O ILE A 8 -5.579 1.017 -1.428 1.00 1.06 O ATOM 29 CB ILE A 8 -5.075 -2.245 -2.223 1.00 1.13 C ATOM 30 CG1 ILE A 8 -5.589 -3.601 -1.746 1.00 1.25 C ATOM 31 CG2 ILE A 8 -3.852 -1.814 -1.425 1.00 1.12 C ATOM 32 CD1 ILE A 8 -5.427 -4.696 -2.777 1.00 1.41 C ATOM 0 H ILE A 8 -5.578 -0.669 -4.076 1.00 1.05 H new ATOM 0 HA ILE A 8 -7.133 -1.675 -1.864 1.00 1.05 H new ATOM 0 HB ILE A 8 -4.765 -2.338 -3.264 1.00 1.13 H new ATOM 0 HG12 ILE A 8 -5.058 -3.885 -0.838 1.00 1.25 H new ATOM 0 HG13 ILE A 8 -6.643 -3.511 -1.484 1.00 1.25 H new ATOM 0 HG21 ILE A 8 -3.082 -2.582 -1.496 1.00 1.12 H new ATOM 0 HG22 ILE A 8 -3.467 -0.876 -1.826 1.00 1.12 H new ATOM 0 HG23 ILE A 8 -4.130 -1.674 -0.380 1.00 1.12 H new ATOM 0 HD11 ILE A 8 -5.812 -5.634 -2.376 1.00 1.41 H new ATOM 0 HD12 ILE A 8 -5.981 -4.432 -3.678 1.00 1.41 H new ATOM 0 HD13 ILE A 8 -4.371 -4.812 -3.022 1.00 1.41 H new ATOM 44 N GLY A 9 -5.956 -0.526 0.167 1.00 1.06 N ATOM 45 CA GLY A 9 -5.673 0.397 1.250 1.00 1.11 C ATOM 46 C GLY A 9 -4.324 0.141 1.894 1.00 1.02 C ATOM 47 O GLY A 9 -3.358 0.857 1.631 1.00 1.08 O ATOM 0 H GLY A 9 -6.206 -1.470 0.463 1.00 1.06 H new ATOM 0 HA2 GLY A 9 -5.703 1.418 0.870 1.00 1.11 H new ATOM 0 HA3 GLY A 9 -6.454 0.316 2.006 1.00 1.11 H new ATOM 51 N HIS A 10 -4.258 -0.883 2.739 1.00 0.98 N ATOM 52 CA HIS A 10 -3.017 -1.231 3.421 1.00 0.92 C ATOM 53 C HIS A 10 -3.120 -2.608 4.069 1.00 0.93 C ATOM 54 O HIS A 10 -4.112 -2.924 4.726 1.00 1.07 O ATOM 55 CB HIS A 10 -2.680 -0.180 4.480 1.00 1.00 C ATOM 56 CG HIS A 10 -3.700 -0.080 5.571 1.00 1.13 C ATOM 57 ND1 HIS A 10 -4.952 0.468 5.384 1.00 1.35 N ATOM 58 CD2 HIS A 10 -3.651 -0.463 6.869 1.00 1.32 C ATOM 59 CE1 HIS A 10 -5.626 0.420 6.519 1.00 1.42 C ATOM 60 NE2 HIS A 10 -4.860 -0.142 7.435 1.00 1.38 N ATOM 0 H HIS A 10 -5.049 -1.486 2.968 1.00 0.98 H new ATOM 0 HA HIS A 10 -2.219 -1.257 2.679 1.00 0.92 H new ATOM 0 HB2 HIS A 10 -1.712 -0.417 4.920 1.00 1.00 H new ATOM 0 HB3 HIS A 10 -2.581 0.792 3.997 1.00 1.00 H new ATOM 0 HD2 HIS A 10 -2.816 -0.934 7.367 1.00 1.32 H new ATOM 0 HE1 HIS A 10 -6.633 0.780 6.671 1.00 1.42 H new ATOM 0 HE2 HIS A 10 -5.123 -0.311 8.406 1.00 1.38 H new ATOM 69 N TYR A 11 -2.088 -3.425 3.879 1.00 0.81 N ATOM 70 CA TYR A 11 -2.062 -4.769 4.443 1.00 0.86 C ATOM 71 C TYR A 11 -3.214 -5.606 3.899 1.00 0.94 C ATOM 72 O TYR A 11 -4.073 -6.067 4.651 1.00 1.15 O ATOM 73 CB TYR A 11 -2.132 -4.706 5.970 1.00 1.03 C ATOM 74 CG TYR A 11 -0.892 -4.124 6.609 1.00 1.02 C ATOM 75 CD1 TYR A 11 -0.707 -2.749 6.686 1.00 1.63 C ATOM 76 CD2 TYR A 11 0.095 -4.948 7.135 1.00 1.53 C ATOM 77 CE1 TYR A 11 0.425 -2.212 7.268 1.00 1.67 C ATOM 78 CE2 TYR A 11 1.230 -4.419 7.720 1.00 1.58 C ATOM 79 CZ TYR A 11 1.390 -3.051 7.784 1.00 1.14 C ATOM 80 OH TYR A 11 2.518 -2.521 8.365 1.00 1.26 O ATOM 0 H TYR A 11 -1.259 -3.179 3.338 1.00 0.81 H new ATOM 0 HA TYR A 11 -1.124 -5.243 4.152 1.00 0.86 H new ATOM 0 HB2 TYR A 11 -2.996 -4.108 6.261 1.00 1.03 H new ATOM 0 HB3 TYR A 11 -2.294 -5.711 6.360 1.00 1.03 H new ATOM 0 HD1 TYR A 11 -1.461 -2.089 6.284 1.00 1.63 H new ATOM 0 HD2 TYR A 11 -0.027 -6.020 7.086 1.00 1.53 H new ATOM 0 HE1 TYR A 11 0.553 -1.141 7.319 1.00 1.67 H new ATOM 0 HE2 TYR A 11 1.988 -5.074 8.125 1.00 1.58 H new ATOM 0 HH TYR A 11 3.096 -3.247 8.679 1.00 1.26 H new ATOM 90 N GLN A 12 -3.227 -5.798 2.584 1.00 0.84 N ATOM 91 CA GLN A 12 -4.274 -6.580 1.936 1.00 0.97 C ATOM 92 C GLN A 12 -3.719 -7.893 1.395 1.00 0.78 C ATOM 93 O GLN A 12 -2.510 -8.039 1.217 1.00 0.68 O ATOM 94 CB GLN A 12 -4.910 -5.775 0.801 1.00 1.14 C ATOM 95 CG GLN A 12 -6.131 -4.978 1.232 1.00 1.79 C ATOM 96 CD GLN A 12 -7.206 -5.848 1.855 1.00 2.51 C ATOM 97 OE1 GLN A 12 -7.407 -5.832 3.069 1.00 3.14 O ATOM 98 NE2 GLN A 12 -7.903 -6.614 1.023 1.00 3.10 N ATOM 0 H GLN A 12 -2.525 -5.423 1.946 1.00 0.84 H new ATOM 0 HA GLN A 12 -5.035 -6.810 2.682 1.00 0.97 H new ATOM 0 HB2 GLN A 12 -4.167 -5.092 0.390 1.00 1.14 H new ATOM 0 HB3 GLN A 12 -5.195 -6.456 -0.001 1.00 1.14 H new ATOM 0 HG2 GLN A 12 -5.827 -4.214 1.948 1.00 1.79 H new ATOM 0 HG3 GLN A 12 -6.545 -4.459 0.368 1.00 1.79 H new ATOM 0 HE21 GLN A 12 -7.702 -6.595 0.023 1.00 3.10 H new ATOM 0 HE22 GLN A 12 -8.639 -7.221 1.384 1.00 3.10 H new ATOM 107 N LYS A 13 -4.608 -8.845 1.134 1.00 0.81 N ATOM 108 CA LYS A 13 -4.202 -10.146 0.614 1.00 0.73 C ATOM 109 C LYS A 13 -3.940 -10.074 -0.887 1.00 0.69 C ATOM 110 O LYS A 13 -4.796 -9.637 -1.657 1.00 0.88 O ATOM 111 CB LYS A 13 -5.278 -11.194 0.906 1.00 0.92 C ATOM 112 CG LYS A 13 -5.044 -11.961 2.197 1.00 1.24 C ATOM 113 CD LYS A 13 -6.332 -12.573 2.723 1.00 1.72 C ATOM 114 CE LYS A 13 -6.204 -12.971 4.184 1.00 2.23 C ATOM 115 NZ LYS A 13 -6.906 -14.251 4.474 1.00 2.77 N ATOM 0 H LYS A 13 -5.613 -8.741 1.274 1.00 0.81 H new ATOM 0 HA LYS A 13 -3.277 -10.436 1.113 1.00 0.73 H new ATOM 0 HB2 LYS A 13 -6.249 -10.702 0.956 1.00 0.92 H new ATOM 0 HB3 LYS A 13 -5.321 -11.900 0.076 1.00 0.92 H new ATOM 0 HG2 LYS A 13 -4.310 -12.748 2.026 1.00 1.24 H new ATOM 0 HG3 LYS A 13 -4.625 -11.292 2.948 1.00 1.24 H new ATOM 0 HD2 LYS A 13 -7.148 -11.859 2.609 1.00 1.72 H new ATOM 0 HD3 LYS A 13 -6.590 -13.449 2.128 1.00 1.72 H new ATOM 0 HE2 LYS A 13 -5.150 -13.069 4.443 1.00 2.23 H new ATOM 0 HE3 LYS A 13 -6.615 -12.181 4.813 1.00 2.23 H new ATOM 0 HZ1 LYS A 13 -6.795 -14.488 5.481 1.00 2.77 H new ATOM 0 HZ2 LYS A 13 -7.917 -14.151 4.251 1.00 2.77 H new ATOM 0 HZ3 LYS A 13 -6.497 -15.010 3.893 1.00 2.77 H new ATOM 129 N CYS A 14 -2.751 -10.505 -1.295 1.00 0.63 N ATOM 130 CA CYS A 14 -2.373 -10.491 -2.703 1.00 0.78 C ATOM 131 C CYS A 14 -2.352 -11.904 -3.276 1.00 0.93 C ATOM 132 O CYS A 14 -2.604 -12.107 -4.464 1.00 1.28 O ATOM 133 CB CYS A 14 -1.000 -9.838 -2.876 1.00 1.02 C ATOM 134 SG CYS A 14 -0.783 -8.969 -4.462 1.00 1.07 S ATOM 0 H CYS A 14 -2.032 -10.869 -0.670 1.00 0.63 H new ATOM 0 HA CYS A 14 -3.117 -9.909 -3.247 1.00 0.78 H new ATOM 0 HB2 CYS A 14 -0.841 -9.131 -2.062 1.00 1.02 H new ATOM 0 HB3 CYS A 14 -0.231 -10.605 -2.786 1.00 1.02 H new ATOM 139 N VAL A 15 -2.049 -12.879 -2.425 1.00 0.99 N ATOM 140 CA VAL A 15 -1.995 -14.274 -2.847 1.00 1.28 C ATOM 141 C VAL A 15 -3.334 -14.730 -3.418 1.00 1.40 C ATOM 142 O VAL A 15 -3.425 -15.108 -4.585 1.00 2.04 O ATOM 143 CB VAL A 15 -1.606 -15.201 -1.679 1.00 1.49 C ATOM 144 CG1 VAL A 15 -1.380 -16.621 -2.175 1.00 2.04 C ATOM 145 CG2 VAL A 15 -0.369 -14.674 -0.964 1.00 1.77 C ATOM 0 H VAL A 15 -1.837 -12.729 -1.439 1.00 0.99 H new ATOM 0 HA VAL A 15 -1.232 -14.339 -3.622 1.00 1.28 H new ATOM 0 HB VAL A 15 -2.429 -15.217 -0.965 1.00 1.49 H new ATOM 0 HG11 VAL A 15 -1.106 -17.260 -1.336 1.00 2.04 H new ATOM 0 HG12 VAL A 15 -2.295 -16.996 -2.634 1.00 2.04 H new ATOM 0 HG13 VAL A 15 -0.577 -16.626 -2.912 1.00 2.04 H new ATOM 0 HG21 VAL A 15 -0.111 -15.343 -0.143 1.00 1.77 H new ATOM 0 HG22 VAL A 15 0.463 -14.624 -1.666 1.00 1.77 H new ATOM 0 HG23 VAL A 15 -0.573 -13.678 -0.571 1.00 1.77 H new ATOM 155 N ASN A 16 -4.370 -14.691 -2.586 1.00 1.52 N ATOM 156 CA ASN A 16 -5.704 -15.101 -3.010 1.00 1.81 C ATOM 157 C ASN A 16 -6.540 -13.893 -3.422 1.00 1.74 C ATOM 158 O ASN A 16 -7.729 -13.814 -3.113 1.00 2.12 O ATOM 159 CB ASN A 16 -6.406 -15.865 -1.885 1.00 2.17 C ATOM 160 CG ASN A 16 -7.152 -17.084 -2.391 1.00 2.70 C ATOM 161 OD1 ASN A 16 -7.740 -17.062 -3.473 1.00 3.27 O ATOM 162 ND2 ASN A 16 -7.131 -18.158 -1.610 1.00 3.13 N ATOM 0 H ASN A 16 -4.312 -14.380 -1.616 1.00 1.52 H new ATOM 0 HA ASN A 16 -5.599 -15.757 -3.874 1.00 1.81 H new ATOM 0 HB2 ASN A 16 -5.668 -16.175 -1.145 1.00 2.17 H new ATOM 0 HB3 ASN A 16 -7.105 -15.199 -1.379 1.00 2.17 H new ATOM 0 HD21 ASN A 16 -7.615 -19.008 -1.899 1.00 3.13 H new ATOM 0 HD22 ASN A 16 -6.631 -18.133 -0.721 1.00 3.13 H new ATOM 169 N ALA A 17 -5.910 -12.955 -4.122 1.00 1.53 N ATOM 170 CA ALA A 17 -6.596 -11.752 -4.577 1.00 1.54 C ATOM 171 C ALA A 17 -5.685 -10.898 -5.451 1.00 1.40 C ATOM 172 O ALA A 17 -4.666 -10.385 -4.988 1.00 1.62 O ATOM 173 CB ALA A 17 -7.095 -10.947 -3.386 1.00 1.74 C ATOM 0 H ALA A 17 -4.926 -13.005 -4.386 1.00 1.53 H new ATOM 0 HA ALA A 17 -7.452 -12.057 -5.180 1.00 1.54 H new ATOM 0 HB1 ALA A 17 -7.605 -10.051 -3.740 1.00 1.74 H new ATOM 0 HB2 ALA A 17 -7.788 -11.553 -2.802 1.00 1.74 H new ATOM 0 HB3 ALA A 17 -6.249 -10.660 -2.761 1.00 1.74 H new ATOM 179 N ASP A 18 -6.058 -10.749 -6.718 1.00 1.45 N ATOM 180 CA ASP A 18 -5.274 -9.955 -7.657 1.00 1.53 C ATOM 181 C ASP A 18 -5.861 -8.556 -7.809 1.00 1.46 C ATOM 182 O ASP A 18 -6.611 -8.285 -8.747 1.00 2.09 O ATOM 183 CB ASP A 18 -5.218 -10.648 -9.020 1.00 2.14 C ATOM 184 CG ASP A 18 -3.882 -10.458 -9.711 1.00 2.53 C ATOM 185 OD1 ASP A 18 -2.844 -10.775 -9.094 1.00 3.06 O ATOM 186 OD2 ASP A 18 -3.874 -9.992 -10.870 1.00 2.92 O ATOM 0 H ASP A 18 -6.898 -11.167 -7.118 1.00 1.45 H new ATOM 0 HA ASP A 18 -4.262 -9.864 -7.261 1.00 1.53 H new ATOM 0 HB2 ASP A 18 -5.409 -11.713 -8.891 1.00 2.14 H new ATOM 0 HB3 ASP A 18 -6.012 -10.257 -9.656 1.00 2.14 H new ATOM 191 N LYS A 19 -5.515 -7.670 -6.880 1.00 1.27 N ATOM 192 CA LYS A 19 -6.007 -6.298 -6.910 1.00 1.53 C ATOM 193 C LYS A 19 -4.849 -5.304 -6.954 1.00 1.06 C ATOM 194 O LYS A 19 -3.781 -5.558 -6.397 1.00 1.16 O ATOM 195 CB LYS A 19 -6.886 -6.023 -5.689 1.00 2.32 C ATOM 196 CG LYS A 19 -8.339 -6.424 -5.882 1.00 3.08 C ATOM 197 CD LYS A 19 -9.077 -6.500 -4.555 1.00 3.85 C ATOM 198 CE LYS A 19 -10.052 -7.665 -4.526 1.00 4.51 C ATOM 199 NZ LYS A 19 -10.567 -7.925 -3.153 1.00 5.31 N ATOM 0 H LYS A 19 -4.895 -7.878 -6.097 1.00 1.27 H new ATOM 0 HA LYS A 19 -6.603 -6.172 -7.814 1.00 1.53 H new ATOM 0 HB2 LYS A 19 -6.480 -6.560 -4.832 1.00 2.32 H new ATOM 0 HB3 LYS A 19 -6.840 -4.960 -5.450 1.00 2.32 H new ATOM 0 HG2 LYS A 19 -8.833 -5.703 -6.533 1.00 3.08 H new ATOM 0 HG3 LYS A 19 -8.387 -7.391 -6.382 1.00 3.08 H new ATOM 0 HD2 LYS A 19 -8.358 -6.606 -3.743 1.00 3.85 H new ATOM 0 HD3 LYS A 19 -9.616 -5.568 -4.384 1.00 3.85 H new ATOM 0 HE2 LYS A 19 -10.888 -7.455 -5.193 1.00 4.51 H new ATOM 0 HE3 LYS A 19 -9.559 -8.560 -4.904 1.00 4.51 H new ATOM 0 HZ1 LYS A 19 -11.229 -8.727 -3.177 1.00 5.31 H new ATOM 0 HZ2 LYS A 19 -9.772 -8.150 -2.521 1.00 5.31 H new ATOM 0 HZ3 LYS A 19 -11.060 -7.080 -2.801 1.00 5.31 H new ATOM 213 N PRO A 20 -5.046 -4.153 -7.620 1.00 0.94 N ATOM 214 CA PRO A 20 -4.012 -3.120 -7.734 1.00 0.94 C ATOM 215 C PRO A 20 -3.785 -2.379 -6.421 1.00 0.89 C ATOM 216 O PRO A 20 -4.719 -1.830 -5.836 1.00 1.07 O ATOM 217 CB PRO A 20 -4.577 -2.171 -8.792 1.00 1.42 C ATOM 218 CG PRO A 20 -6.054 -2.332 -8.692 1.00 1.72 C ATOM 219 CD PRO A 20 -6.291 -3.769 -8.315 1.00 1.38 C ATOM 0 HA PRO A 20 -3.041 -3.542 -7.993 1.00 0.94 H new ATOM 0 HB2 PRO A 20 -4.277 -1.141 -8.601 1.00 1.42 H new ATOM 0 HB3 PRO A 20 -4.217 -2.428 -9.788 1.00 1.42 H new ATOM 0 HG2 PRO A 20 -6.470 -1.659 -7.943 1.00 1.72 H new ATOM 0 HG3 PRO A 20 -6.537 -2.092 -9.639 1.00 1.72 H new ATOM 0 HD2 PRO A 20 -7.161 -3.876 -7.668 1.00 1.38 H new ATOM 0 HD3 PRO A 20 -6.469 -4.390 -9.193 1.00 1.38 H new ATOM 227 N CYS A 21 -2.537 -2.368 -5.962 1.00 0.82 N ATOM 228 CA CYS A 21 -2.188 -1.693 -4.717 1.00 0.81 C ATOM 229 C CYS A 21 -2.012 -0.195 -4.943 1.00 0.94 C ATOM 230 O CYS A 21 -0.967 0.255 -5.413 1.00 1.08 O ATOM 231 CB CYS A 21 -0.905 -2.287 -4.133 1.00 0.77 C ATOM 232 SG CYS A 21 -1.108 -3.965 -3.450 1.00 0.90 S ATOM 0 H CYS A 21 -1.752 -2.818 -6.433 1.00 0.82 H new ATOM 0 HA CYS A 21 -3.004 -1.843 -4.010 1.00 0.81 H new ATOM 0 HB2 CYS A 21 -0.142 -2.312 -4.911 1.00 0.77 H new ATOM 0 HB3 CYS A 21 -0.537 -1.628 -3.347 1.00 0.77 H new ATOM 237 N CYS A 22 -3.044 0.573 -4.607 1.00 1.09 N ATOM 238 CA CYS A 22 -3.007 2.021 -4.774 1.00 1.25 C ATOM 239 C CYS A 22 -1.874 2.636 -3.957 1.00 1.05 C ATOM 240 O CYS A 22 -1.217 1.949 -3.175 1.00 0.89 O ATOM 241 CB CYS A 22 -4.346 2.636 -4.360 1.00 1.57 C ATOM 242 SG CYS A 22 -5.006 3.850 -5.548 1.00 1.70 S ATOM 0 H CYS A 22 -3.916 0.216 -4.217 1.00 1.09 H new ATOM 0 HA CYS A 22 -2.826 2.236 -5.827 1.00 1.25 H new ATOM 0 HB2 CYS A 22 -5.076 1.837 -4.230 1.00 1.57 H new ATOM 0 HB3 CYS A 22 -4.227 3.120 -3.391 1.00 1.57 H new ATOM 247 N SER A 23 -1.653 3.933 -4.145 1.00 1.19 N ATOM 248 CA SER A 23 -0.600 4.641 -3.426 1.00 1.04 C ATOM 249 C SER A 23 -1.182 5.773 -2.585 1.00 1.04 C ATOM 250 O SER A 23 -1.854 6.664 -3.106 1.00 1.24 O ATOM 251 CB SER A 23 0.431 5.199 -4.408 1.00 1.05 C ATOM 252 OG SER A 23 1.335 4.190 -4.827 1.00 1.53 O ATOM 0 H SER A 23 -2.189 4.515 -4.789 1.00 1.19 H new ATOM 0 HA SER A 23 -0.110 3.931 -2.759 1.00 1.04 H new ATOM 0 HB2 SER A 23 -0.078 5.618 -5.276 1.00 1.05 H new ATOM 0 HB3 SER A 23 0.982 6.013 -3.938 1.00 1.05 H new ATOM 0 HG SER A 23 0.933 3.309 -4.680 1.00 1.53 H new ATOM 258 N LYS A 24 -0.921 5.731 -1.283 1.00 0.99 N ATOM 259 CA LYS A 24 -1.420 6.753 -0.370 1.00 1.08 C ATOM 260 C LYS A 24 -0.387 7.857 -0.171 1.00 0.96 C ATOM 261 O LYS A 24 0.515 7.735 0.658 1.00 1.06 O ATOM 262 CB LYS A 24 -1.782 6.129 0.979 1.00 1.24 C ATOM 263 CG LYS A 24 -3.038 5.274 0.936 1.00 1.49 C ATOM 264 CD LYS A 24 -4.259 6.056 1.393 1.00 1.98 C ATOM 265 CE LYS A 24 -5.207 5.186 2.203 1.00 2.23 C ATOM 266 NZ LYS A 24 -6.553 5.809 2.340 1.00 2.67 N ATOM 0 H LYS A 24 -0.367 5.000 -0.836 1.00 0.99 H new ATOM 0 HA LYS A 24 -2.314 7.193 -0.811 1.00 1.08 H new ATOM 0 HB2 LYS A 24 -0.948 5.517 1.323 1.00 1.24 H new ATOM 0 HB3 LYS A 24 -1.918 6.924 1.713 1.00 1.24 H new ATOM 0 HG2 LYS A 24 -3.197 4.909 -0.079 1.00 1.49 H new ATOM 0 HG3 LYS A 24 -2.906 4.399 1.572 1.00 1.49 H new ATOM 0 HD2 LYS A 24 -3.942 6.908 1.994 1.00 1.98 H new ATOM 0 HD3 LYS A 24 -4.783 6.455 0.524 1.00 1.98 H new ATOM 0 HE2 LYS A 24 -5.305 4.212 1.724 1.00 2.23 H new ATOM 0 HE3 LYS A 24 -4.785 5.013 3.193 1.00 2.23 H new ATOM 0 HZ1 LYS A 24 -7.169 5.185 2.899 1.00 2.67 H new ATOM 0 HZ2 LYS A 24 -6.463 6.727 2.820 1.00 2.67 H new ATOM 0 HZ3 LYS A 24 -6.968 5.951 1.397 1.00 2.67 H new ATOM 280 N THR A 25 -0.524 8.934 -0.938 1.00 1.04 N ATOM 281 CA THR A 25 0.397 10.060 -0.846 1.00 1.11 C ATOM 282 C THR A 25 -0.125 11.113 0.126 1.00 1.35 C ATOM 283 O THR A 25 -1.259 11.576 0.005 1.00 1.65 O ATOM 284 CB THR A 25 0.610 10.685 -2.226 1.00 1.35 C ATOM 285 OG1 THR A 25 1.331 11.900 -2.120 1.00 1.63 O ATOM 286 CG2 THR A 25 -0.682 10.980 -2.955 1.00 1.87 C ATOM 0 H THR A 25 -1.264 9.050 -1.630 1.00 1.04 H new ATOM 0 HA THR A 25 1.350 9.687 -0.472 1.00 1.11 H new ATOM 0 HB THR A 25 1.168 9.943 -2.796 1.00 1.35 H new ATOM 0 HG1 THR A 25 1.459 12.284 -3.013 1.00 1.63 H new ATOM 0 HG21 THR A 25 -0.459 11.422 -3.926 1.00 1.87 H new ATOM 0 HG22 THR A 25 -1.239 10.054 -3.097 1.00 1.87 H new ATOM 0 HG23 THR A 25 -1.280 11.677 -2.368 1.00 1.87 H new ATOM 294 N VAL A 26 0.710 11.485 1.091 1.00 1.47 N ATOM 295 CA VAL A 26 0.333 12.483 2.085 1.00 1.85 C ATOM 296 C VAL A 26 0.469 13.895 1.525 1.00 1.69 C ATOM 297 O VAL A 26 1.199 14.123 0.560 1.00 1.85 O ATOM 298 CB VAL A 26 1.192 12.363 3.357 1.00 2.49 C ATOM 299 CG1 VAL A 26 0.657 13.273 4.452 1.00 2.99 C ATOM 300 CG2 VAL A 26 1.244 10.919 3.831 1.00 3.28 C ATOM 0 H VAL A 26 1.652 11.110 1.206 1.00 1.47 H new ATOM 0 HA VAL A 26 -0.710 12.295 2.341 1.00 1.85 H new ATOM 0 HB VAL A 26 2.207 12.680 3.119 1.00 2.49 H new ATOM 0 HG11 VAL A 26 1.277 13.174 5.343 1.00 2.99 H new ATOM 0 HG12 VAL A 26 0.678 14.307 4.108 1.00 2.99 H new ATOM 0 HG13 VAL A 26 -0.368 12.991 4.691 1.00 2.99 H new ATOM 0 HG21 VAL A 26 1.855 10.853 4.731 1.00 3.28 H new ATOM 0 HG22 VAL A 26 0.235 10.572 4.052 1.00 3.28 H new ATOM 0 HG23 VAL A 26 1.679 10.295 3.050 1.00 3.28 H new ATOM 310 N ARG A 27 -0.238 14.840 2.136 1.00 2.19 N ATOM 311 CA ARG A 27 -0.196 16.230 1.699 1.00 2.64 C ATOM 312 C ARG A 27 -0.128 17.175 2.896 1.00 2.50 C ATOM 313 O ARG A 27 0.133 16.748 4.020 1.00 2.79 O ATOM 314 CB ARG A 27 -1.422 16.553 0.841 1.00 3.59 C ATOM 315 CG ARG A 27 -1.088 17.304 -0.438 1.00 4.45 C ATOM 316 CD ARG A 27 -2.232 17.239 -1.437 1.00 5.40 C ATOM 317 NE ARG A 27 -3.475 17.769 -0.880 1.00 6.27 N ATOM 318 CZ ARG A 27 -4.672 17.582 -1.431 1.00 6.92 C ATOM 319 NH1 ARG A 27 -4.794 16.880 -2.551 1.00 6.89 N ATOM 320 NH2 ARG A 27 -5.752 18.099 -0.860 1.00 7.85 N ATOM 0 H ARG A 27 -0.847 14.668 2.936 1.00 2.19 H new ATOM 0 HA ARG A 27 0.703 16.372 1.099 1.00 2.64 H new ATOM 0 HB2 ARG A 27 -1.931 15.624 0.585 1.00 3.59 H new ATOM 0 HB3 ARG A 27 -2.121 17.147 1.430 1.00 3.59 H new ATOM 0 HG2 ARG A 27 -0.868 18.345 -0.203 1.00 4.45 H new ATOM 0 HG3 ARG A 27 -0.188 16.881 -0.885 1.00 4.45 H new ATOM 0 HD2 ARG A 27 -1.966 17.803 -2.331 1.00 5.40 H new ATOM 0 HD3 ARG A 27 -2.385 16.205 -1.746 1.00 5.40 H new ATOM 0 HE ARG A 27 -3.422 18.314 -0.019 1.00 6.27 H new ATOM 0 HH11 ARG A 27 -3.967 16.480 -2.995 1.00 6.89 H new ATOM 0 HH12 ARG A 27 -5.714 16.741 -2.968 1.00 6.89 H new ATOM 0 HH21 ARG A 27 -5.665 18.639 0.001 1.00 7.85 H new ATOM 0 HH22 ARG A 27 -6.670 17.956 -1.282 1.00 7.85 H new ATOM 334 N TYR A 28 -0.365 18.460 2.644 1.00 2.78 N ATOM 335 CA TYR A 28 -0.331 19.469 3.698 1.00 3.14 C ATOM 336 C TYR A 28 1.063 19.576 4.306 1.00 2.97 C ATOM 337 O TYR A 28 1.692 18.567 4.627 1.00 3.36 O ATOM 338 CB TYR A 28 -1.355 19.138 4.789 1.00 4.08 C ATOM 339 CG TYR A 28 -2.800 19.233 4.338 1.00 4.92 C ATOM 340 CD1 TYR A 28 -3.134 19.659 3.055 1.00 5.51 C ATOM 341 CD2 TYR A 28 -3.834 18.895 5.203 1.00 5.57 C ATOM 342 CE1 TYR A 28 -4.453 19.744 2.652 1.00 6.54 C ATOM 343 CE2 TYR A 28 -5.155 18.977 4.805 1.00 6.58 C ATOM 344 CZ TYR A 28 -5.459 19.403 3.530 1.00 7.01 C ATOM 345 OH TYR A 28 -6.773 19.486 3.131 1.00 8.17 O ATOM 0 H TYR A 28 -0.583 18.827 1.718 1.00 2.78 H new ATOM 0 HA TYR A 28 -0.587 20.430 3.252 1.00 3.14 H new ATOM 0 HB2 TYR A 28 -1.166 18.128 5.154 1.00 4.08 H new ATOM 0 HB3 TYR A 28 -1.204 19.815 5.630 1.00 4.08 H new ATOM 0 HD1 TYR A 28 -2.349 19.927 2.363 1.00 5.51 H new ATOM 0 HD2 TYR A 28 -3.601 18.562 6.204 1.00 5.57 H new ATOM 0 HE1 TYR A 28 -4.695 20.076 1.653 1.00 6.54 H new ATOM 0 HE2 TYR A 28 -5.946 18.708 5.490 1.00 6.58 H new ATOM 0 HH TYR A 28 -7.357 19.209 3.868 1.00 8.17 H new ATOM 355 N GLY A 29 1.541 20.806 4.463 1.00 2.96 N ATOM 356 CA GLY A 29 2.858 21.023 5.032 1.00 3.16 C ATOM 357 C GLY A 29 3.951 21.019 3.982 1.00 2.95 C ATOM 358 O GLY A 29 3.746 20.546 2.864 1.00 3.17 O ATOM 0 H GLY A 29 1.040 21.656 4.206 1.00 2.96 H new ATOM 0 HA2 GLY A 29 2.870 21.976 5.560 1.00 3.16 H new ATOM 0 HA3 GLY A 29 3.064 20.247 5.770 1.00 3.16 H new ATOM 362 N ASP A 30 5.117 21.547 4.342 1.00 3.09 N ATOM 363 CA ASP A 30 6.247 21.602 3.423 1.00 3.24 C ATOM 364 C ASP A 30 6.829 20.212 3.189 1.00 2.72 C ATOM 365 O ASP A 30 7.364 19.924 2.119 1.00 3.03 O ATOM 366 CB ASP A 30 7.329 22.536 3.968 1.00 4.01 C ATOM 367 CG ASP A 30 7.982 23.363 2.878 1.00 4.75 C ATOM 368 OD1 ASP A 30 8.272 22.802 1.800 1.00 5.20 O ATOM 369 OD2 ASP A 30 8.204 24.572 3.102 1.00 5.21 O ATOM 0 H ASP A 30 5.303 21.943 5.264 1.00 3.09 H new ATOM 0 HA ASP A 30 5.888 21.989 2.470 1.00 3.24 H new ATOM 0 HB2 ASP A 30 6.890 23.201 4.711 1.00 4.01 H new ATOM 0 HB3 ASP A 30 8.091 21.946 4.478 1.00 4.01 H new ATOM 374 N SER A 31 6.722 19.353 4.198 1.00 2.56 N ATOM 375 CA SER A 31 7.238 17.993 4.102 1.00 2.49 C ATOM 376 C SER A 31 6.180 17.045 3.546 1.00 2.09 C ATOM 377 O SER A 31 5.114 16.874 4.137 1.00 2.49 O ATOM 378 CB SER A 31 7.707 17.505 5.474 1.00 3.08 C ATOM 379 OG SER A 31 8.654 18.396 6.036 1.00 3.77 O ATOM 0 H SER A 31 6.283 19.575 5.091 1.00 2.56 H new ATOM 0 HA SER A 31 8.086 18.002 3.417 1.00 2.49 H new ATOM 0 HB2 SER A 31 6.851 17.411 6.142 1.00 3.08 H new ATOM 0 HB3 SER A 31 8.148 16.513 5.379 1.00 3.08 H new ATOM 0 HG SER A 31 8.937 18.062 6.913 1.00 3.77 H new ATOM 385 N LYS A 32 6.483 16.430 2.408 1.00 1.98 N ATOM 386 CA LYS A 32 5.558 15.498 1.773 1.00 2.07 C ATOM 387 C LYS A 32 6.031 14.059 1.953 1.00 1.67 C ATOM 388 O LYS A 32 7.160 13.815 2.378 1.00 2.21 O ATOM 389 CB LYS A 32 5.419 15.817 0.283 1.00 3.14 C ATOM 390 CG LYS A 32 5.289 17.303 -0.012 1.00 4.00 C ATOM 391 CD LYS A 32 6.596 17.887 -0.523 1.00 4.81 C ATOM 392 CE LYS A 32 6.573 19.407 -0.504 1.00 5.70 C ATOM 393 NZ LYS A 32 7.944 19.982 -0.411 1.00 6.51 N ATOM 0 H LYS A 32 7.362 16.560 1.906 1.00 1.98 H new ATOM 0 HA LYS A 32 4.585 15.607 2.252 1.00 2.07 H new ATOM 0 HB2 LYS A 32 6.287 15.425 -0.247 1.00 3.14 H new ATOM 0 HB3 LYS A 32 4.545 15.299 -0.111 1.00 3.14 H new ATOM 0 HG2 LYS A 32 4.505 17.461 -0.753 1.00 4.00 H new ATOM 0 HG3 LYS A 32 4.983 17.829 0.892 1.00 4.00 H new ATOM 0 HD2 LYS A 32 7.421 17.527 0.091 1.00 4.81 H new ATOM 0 HD3 LYS A 32 6.779 17.538 -1.539 1.00 4.81 H new ATOM 0 HE2 LYS A 32 6.086 19.774 -1.407 1.00 5.70 H new ATOM 0 HE3 LYS A 32 5.977 19.751 0.342 1.00 5.70 H new ATOM 0 HZ1 LYS A 32 7.984 20.873 -0.946 1.00 6.51 H new ATOM 0 HZ2 LYS A 32 8.176 20.166 0.586 1.00 6.51 H new ATOM 0 HZ3 LYS A 32 8.630 19.309 -0.808 1.00 6.51 H new ATOM 407 N ASN A 33 5.160 13.108 1.629 1.00 1.37 N ATOM 408 CA ASN A 33 5.491 11.694 1.757 1.00 1.61 C ATOM 409 C ASN A 33 4.569 10.836 0.896 1.00 1.31 C ATOM 410 O ASN A 33 3.348 10.880 1.043 1.00 1.30 O ATOM 411 CB ASN A 33 5.396 11.258 3.221 1.00 2.25 C ATOM 412 CG ASN A 33 6.752 11.206 3.898 1.00 3.10 C ATOM 413 OD1 ASN A 33 7.529 10.275 3.687 1.00 3.74 O ATOM 414 ND2 ASN A 33 7.044 12.211 4.716 1.00 3.60 N ATOM 0 H ASN A 33 4.221 13.291 1.276 1.00 1.37 H new ATOM 0 HA ASN A 33 6.514 11.554 1.408 1.00 1.61 H new ATOM 0 HB2 ASN A 33 4.749 11.949 3.762 1.00 2.25 H new ATOM 0 HB3 ASN A 33 4.928 10.275 3.275 1.00 2.25 H new ATOM 0 HD21 ASN A 33 7.942 12.231 5.198 1.00 3.60 H new ATOM 0 HD22 ASN A 33 6.370 12.962 4.862 1.00 3.60 H new ATOM 421 N VAL A 34 5.163 10.056 -0.001 1.00 1.28 N ATOM 422 CA VAL A 34 4.396 9.185 -0.884 1.00 1.08 C ATOM 423 C VAL A 34 4.419 7.744 -0.384 1.00 1.02 C ATOM 424 O VAL A 34 5.362 6.999 -0.649 1.00 1.16 O ATOM 425 CB VAL A 34 4.939 9.225 -2.324 1.00 1.25 C ATOM 426 CG1 VAL A 34 4.541 10.524 -3.009 1.00 2.07 C ATOM 427 CG2 VAL A 34 6.450 9.052 -2.331 1.00 1.79 C ATOM 0 H VAL A 34 6.173 10.009 -0.136 1.00 1.28 H new ATOM 0 HA VAL A 34 3.370 9.554 -0.882 1.00 1.08 H new ATOM 0 HB VAL A 34 4.500 8.397 -2.881 1.00 1.25 H new ATOM 0 HG11 VAL A 34 4.934 10.534 -4.026 1.00 2.07 H new ATOM 0 HG12 VAL A 34 3.454 10.601 -3.039 1.00 2.07 H new ATOM 0 HG13 VAL A 34 4.950 11.368 -2.454 1.00 2.07 H new ATOM 0 HG21 VAL A 34 6.815 9.083 -3.358 1.00 1.79 H new ATOM 0 HG22 VAL A 34 6.911 9.856 -1.758 1.00 1.79 H new ATOM 0 HG23 VAL A 34 6.708 8.093 -1.883 1.00 1.79 H new ATOM 437 N ARG A 35 3.375 7.360 0.343 1.00 0.98 N ATOM 438 CA ARG A 35 3.275 6.010 0.885 1.00 1.04 C ATOM 439 C ARG A 35 2.755 5.033 -0.165 1.00 0.93 C ATOM 440 O ARG A 35 1.600 5.114 -0.584 1.00 1.01 O ATOM 441 CB ARG A 35 2.357 5.996 2.109 1.00 1.21 C ATOM 442 CG ARG A 35 2.790 5.010 3.183 1.00 1.12 C ATOM 443 CD ARG A 35 3.385 5.722 4.388 1.00 1.41 C ATOM 444 NE ARG A 35 3.256 4.931 5.610 1.00 1.93 N ATOM 445 CZ ARG A 35 3.356 5.440 6.836 1.00 2.53 C ATOM 446 NH1 ARG A 35 3.587 6.736 7.008 1.00 2.85 N ATOM 447 NH2 ARG A 35 3.225 4.651 7.893 1.00 3.37 N ATOM 0 H ARG A 35 2.586 7.965 0.570 1.00 0.98 H new ATOM 0 HA ARG A 35 4.275 5.693 1.183 1.00 1.04 H new ATOM 0 HB2 ARG A 35 2.323 6.997 2.539 1.00 1.21 H new ATOM 0 HB3 ARG A 35 1.344 5.752 1.790 1.00 1.21 H new ATOM 0 HG2 ARG A 35 1.933 4.414 3.498 1.00 1.12 H new ATOM 0 HG3 ARG A 35 3.524 4.319 2.769 1.00 1.12 H new ATOM 0 HD2 ARG A 35 4.438 5.932 4.201 1.00 1.41 H new ATOM 0 HD3 ARG A 35 2.888 6.682 4.524 1.00 1.41 H new ATOM 0 HE ARG A 35 3.079 3.931 5.518 1.00 1.93 H new ATOM 0 HH11 ARG A 35 3.689 7.348 6.198 1.00 2.85 H new ATOM 0 HH12 ARG A 35 3.663 7.120 7.950 1.00 2.85 H new ATOM 0 HH21 ARG A 35 3.048 3.654 7.767 1.00 3.37 H new ATOM 0 HH22 ARG A 35 3.302 5.040 8.833 1.00 3.37 H new ATOM 461 N LYS A 36 3.613 4.109 -0.583 1.00 0.84 N ATOM 462 CA LYS A 36 3.240 3.112 -1.580 1.00 0.78 C ATOM 463 C LYS A 36 2.898 1.784 -0.911 1.00 0.70 C ATOM 464 O LYS A 36 3.065 1.629 0.298 1.00 0.96 O ATOM 465 CB LYS A 36 4.377 2.913 -2.585 1.00 0.87 C ATOM 466 CG LYS A 36 3.904 2.458 -3.956 1.00 1.03 C ATOM 467 CD LYS A 36 4.671 3.154 -5.070 1.00 1.36 C ATOM 468 CE LYS A 36 4.627 2.353 -6.361 1.00 1.78 C ATOM 469 NZ LYS A 36 5.336 3.048 -7.470 1.00 2.29 N ATOM 0 H LYS A 36 4.573 4.030 -0.247 1.00 0.84 H new ATOM 0 HA LYS A 36 2.358 3.473 -2.110 1.00 0.78 H new ATOM 0 HB2 LYS A 36 4.925 3.849 -2.691 1.00 0.87 H new ATOM 0 HB3 LYS A 36 5.077 2.177 -2.189 1.00 0.87 H new ATOM 0 HG2 LYS A 36 4.029 1.379 -4.046 1.00 1.03 H new ATOM 0 HG3 LYS A 36 2.839 2.665 -4.062 1.00 1.03 H new ATOM 0 HD2 LYS A 36 4.249 4.144 -5.240 1.00 1.36 H new ATOM 0 HD3 LYS A 36 5.707 3.298 -4.765 1.00 1.36 H new ATOM 0 HE2 LYS A 36 5.080 1.375 -6.197 1.00 1.78 H new ATOM 0 HE3 LYS A 36 3.589 2.180 -6.646 1.00 1.78 H new ATOM 0 HZ1 LYS A 36 5.283 2.469 -8.332 1.00 2.29 H new ATOM 0 HZ2 LYS A 36 4.888 3.970 -7.644 1.00 2.29 H new ATOM 0 HZ3 LYS A 36 6.333 3.191 -7.209 1.00 2.29 H new ATOM 483 N PHE A 37 2.418 0.830 -1.702 1.00 0.76 N ATOM 484 CA PHE A 37 2.054 -0.481 -1.178 1.00 0.66 C ATOM 485 C PHE A 37 2.436 -1.588 -2.156 1.00 0.64 C ATOM 486 O PHE A 37 1.849 -1.709 -3.232 1.00 0.79 O ATOM 487 CB PHE A 37 0.554 -0.537 -0.884 1.00 0.67 C ATOM 488 CG PHE A 37 0.168 0.153 0.392 1.00 0.71 C ATOM 489 CD1 PHE A 37 0.209 -0.523 1.601 1.00 1.39 C ATOM 490 CD2 PHE A 37 -0.235 1.479 0.384 1.00 1.42 C ATOM 491 CE1 PHE A 37 -0.145 0.111 2.778 1.00 1.42 C ATOM 492 CE2 PHE A 37 -0.590 2.118 1.557 1.00 1.52 C ATOM 493 CZ PHE A 37 -0.544 1.433 2.755 1.00 0.93 C ATOM 0 H PHE A 37 2.272 0.940 -2.706 1.00 0.76 H new ATOM 0 HA PHE A 37 2.605 -0.638 -0.251 1.00 0.66 H new ATOM 0 HB2 PHE A 37 0.012 -0.081 -1.713 1.00 0.67 H new ATOM 0 HB3 PHE A 37 0.240 -1.580 -0.833 1.00 0.67 H new ATOM 0 HD1 PHE A 37 0.521 -1.557 1.624 1.00 1.39 H new ATOM 0 HD2 PHE A 37 -0.272 2.020 -0.550 1.00 1.42 H new ATOM 0 HE1 PHE A 37 -0.109 -0.427 3.714 1.00 1.42 H new ATOM 0 HE2 PHE A 37 -0.903 3.151 1.537 1.00 1.52 H new ATOM 0 HZ PHE A 37 -0.820 1.930 3.673 1.00 0.93 H new ATOM 503 N ILE A 38 3.423 -2.392 -1.775 1.00 0.59 N ATOM 504 CA ILE A 38 3.885 -3.488 -2.616 1.00 0.62 C ATOM 505 C ILE A 38 3.369 -4.828 -2.106 1.00 0.55 C ATOM 506 O ILE A 38 3.177 -5.014 -0.904 1.00 0.61 O ATOM 507 CB ILE A 38 5.422 -3.535 -2.669 1.00 0.72 C ATOM 508 CG1 ILE A 38 5.992 -3.633 -1.254 1.00 0.87 C ATOM 509 CG2 ILE A 38 5.966 -2.306 -3.382 1.00 0.94 C ATOM 510 CD1 ILE A 38 7.439 -4.066 -1.215 1.00 1.28 C ATOM 0 H ILE A 38 3.918 -2.304 -0.888 1.00 0.59 H new ATOM 0 HA ILE A 38 3.493 -3.308 -3.617 1.00 0.62 H new ATOM 0 HB ILE A 38 5.728 -4.418 -3.230 1.00 0.72 H new ATOM 0 HG12 ILE A 38 5.898 -2.663 -0.765 1.00 0.87 H new ATOM 0 HG13 ILE A 38 5.394 -4.339 -0.678 1.00 0.87 H new ATOM 0 HG21 ILE A 38 7.055 -2.354 -3.411 1.00 0.94 H new ATOM 0 HG22 ILE A 38 5.577 -2.274 -4.400 1.00 0.94 H new ATOM 0 HG23 ILE A 38 5.657 -1.408 -2.847 1.00 0.94 H new ATOM 0 HD11 ILE A 38 7.777 -4.114 -0.180 1.00 1.28 H new ATOM 0 HD12 ILE A 38 7.537 -5.050 -1.674 1.00 1.28 H new ATOM 0 HD13 ILE A 38 8.049 -3.347 -1.763 1.00 1.28 H new ATOM 522 N CYS A 39 3.150 -5.762 -3.026 1.00 0.53 N ATOM 523 CA CYS A 39 2.660 -7.088 -2.667 1.00 0.51 C ATOM 524 C CYS A 39 3.813 -7.992 -2.241 1.00 0.59 C ATOM 525 O CYS A 39 4.511 -8.561 -3.080 1.00 0.75 O ATOM 526 CB CYS A 39 1.912 -7.715 -3.845 1.00 0.59 C ATOM 527 SG CYS A 39 0.154 -7.244 -3.945 1.00 1.14 S ATOM 0 H CYS A 39 3.304 -5.625 -4.025 1.00 0.53 H new ATOM 0 HA CYS A 39 1.973 -6.982 -1.827 1.00 0.51 H new ATOM 0 HB2 CYS A 39 2.408 -7.426 -4.772 1.00 0.59 H new ATOM 0 HB3 CYS A 39 1.983 -8.800 -3.770 1.00 0.59 H new ATOM 532 N ASP A 40 4.009 -8.116 -0.932 1.00 0.58 N ATOM 533 CA ASP A 40 5.080 -8.948 -0.396 1.00 0.69 C ATOM 534 C ASP A 40 4.626 -10.396 -0.247 1.00 0.72 C ATOM 535 O ASP A 40 3.666 -10.685 0.467 1.00 0.72 O ATOM 536 CB ASP A 40 5.546 -8.406 0.957 1.00 0.77 C ATOM 537 CG ASP A 40 7.046 -8.531 1.144 1.00 1.08 C ATOM 538 OD1 ASP A 40 7.778 -8.455 0.135 1.00 1.63 O ATOM 539 OD2 ASP A 40 7.487 -8.703 2.299 1.00 1.68 O ATOM 0 H ASP A 40 3.441 -7.651 -0.224 1.00 0.58 H new ATOM 0 HA ASP A 40 5.913 -8.920 -1.099 1.00 0.69 H new ATOM 0 HB2 ASP A 40 5.258 -7.358 1.045 1.00 0.77 H new ATOM 0 HB3 ASP A 40 5.037 -8.945 1.756 1.00 0.77 H new ATOM 544 N ARG A 41 5.323 -11.301 -0.926 1.00 0.90 N ATOM 545 CA ARG A 41 4.993 -12.721 -0.869 1.00 1.04 C ATOM 546 C ARG A 41 6.167 -13.534 -0.331 1.00 1.05 C ATOM 547 O ARG A 41 6.282 -14.729 -0.603 1.00 1.33 O ATOM 548 CB ARG A 41 4.602 -13.228 -2.258 1.00 1.47 C ATOM 549 CG ARG A 41 3.099 -13.264 -2.492 1.00 2.05 C ATOM 550 CD ARG A 41 2.665 -14.561 -3.157 1.00 2.67 C ATOM 551 NE ARG A 41 2.291 -14.361 -4.556 1.00 3.28 N ATOM 552 CZ ARG A 41 3.169 -14.273 -5.553 1.00 3.82 C ATOM 553 NH1 ARG A 41 4.471 -14.370 -5.313 1.00 3.96 N ATOM 554 NH2 ARG A 41 2.743 -14.089 -6.795 1.00 4.64 N ATOM 0 H ARG A 41 6.120 -11.077 -1.522 1.00 0.90 H new ATOM 0 HA ARG A 41 4.149 -12.845 -0.191 1.00 1.04 H new ATOM 0 HB2 ARG A 41 5.064 -12.590 -3.012 1.00 1.47 H new ATOM 0 HB3 ARG A 41 5.007 -14.230 -2.397 1.00 1.47 H new ATOM 0 HG2 ARG A 41 2.580 -13.151 -1.540 1.00 2.05 H new ATOM 0 HG3 ARG A 41 2.807 -12.419 -3.116 1.00 2.05 H new ATOM 0 HD2 ARG A 41 3.476 -15.287 -3.099 1.00 2.67 H new ATOM 0 HD3 ARG A 41 1.820 -14.982 -2.613 1.00 2.67 H new ATOM 0 HE ARG A 41 1.299 -14.284 -4.782 1.00 3.28 H new ATOM 0 HH11 ARG A 41 4.805 -14.513 -4.360 1.00 3.96 H new ATOM 0 HH12 ARG A 41 5.138 -14.302 -6.082 1.00 3.96 H new ATOM 0 HH21 ARG A 41 1.744 -14.015 -6.986 1.00 4.64 H new ATOM 0 HH22 ARG A 41 3.415 -14.021 -7.560 1.00 4.64 H new ATOM 568 N ASP A 42 7.035 -12.881 0.434 1.00 1.18 N ATOM 569 CA ASP A 42 8.198 -13.546 1.009 1.00 1.48 C ATOM 570 C ASP A 42 7.895 -14.056 2.414 1.00 1.59 C ATOM 571 O ASP A 42 8.443 -15.068 2.850 1.00 2.06 O ATOM 572 CB ASP A 42 9.392 -12.590 1.046 1.00 1.84 C ATOM 573 CG ASP A 42 10.701 -13.288 0.732 1.00 2.36 C ATOM 574 OD1 ASP A 42 11.229 -13.989 1.621 1.00 2.83 O ATOM 575 OD2 ASP A 42 11.199 -13.133 -0.403 1.00 2.82 O ATOM 0 H ASP A 42 6.955 -11.892 0.670 1.00 1.18 H new ATOM 0 HA ASP A 42 8.445 -14.400 0.379 1.00 1.48 H new ATOM 0 HB2 ASP A 42 9.232 -11.785 0.329 1.00 1.84 H new ATOM 0 HB3 ASP A 42 9.456 -12.131 2.032 1.00 1.84 H new ATOM 580 N GLY A 43 7.018 -13.347 3.118 1.00 1.60 N ATOM 581 CA GLY A 43 6.657 -13.743 4.467 1.00 1.83 C ATOM 582 C GLY A 43 5.315 -14.445 4.526 1.00 1.65 C ATOM 583 O GLY A 43 5.246 -15.645 4.791 1.00 1.95 O ATOM 0 H GLY A 43 6.551 -12.506 2.779 1.00 1.60 H new ATOM 0 HA2 GLY A 43 7.427 -14.403 4.867 1.00 1.83 H new ATOM 0 HA3 GLY A 43 6.630 -12.861 5.106 1.00 1.83 H new ATOM 587 N GLU A 44 4.245 -13.696 4.280 1.00 1.35 N ATOM 588 CA GLU A 44 2.898 -14.253 4.307 1.00 1.34 C ATOM 589 C GLU A 44 2.240 -14.154 2.935 1.00 1.14 C ATOM 590 O GLU A 44 1.828 -15.161 2.358 1.00 1.41 O ATOM 591 CB GLU A 44 2.044 -13.527 5.348 1.00 1.46 C ATOM 592 CG GLU A 44 2.077 -14.177 6.722 1.00 2.03 C ATOM 593 CD GLU A 44 0.864 -13.827 7.562 1.00 2.51 C ATOM 594 OE1 GLU A 44 -0.160 -13.410 6.980 1.00 3.00 O ATOM 595 OE2 GLU A 44 0.938 -13.968 8.800 1.00 3.03 O ATOM 0 H GLU A 44 4.285 -12.701 4.060 1.00 1.35 H new ATOM 0 HA GLU A 44 2.973 -15.306 4.579 1.00 1.34 H new ATOM 0 HB2 GLU A 44 2.389 -12.497 5.434 1.00 1.46 H new ATOM 0 HB3 GLU A 44 1.013 -13.490 4.998 1.00 1.46 H new ATOM 0 HG2 GLU A 44 2.134 -15.259 6.607 1.00 2.03 H new ATOM 0 HG3 GLU A 44 2.980 -13.864 7.246 1.00 2.03 H new ATOM 602 N GLY A 45 2.143 -12.933 2.418 1.00 0.95 N ATOM 603 CA GLY A 45 1.533 -12.724 1.117 1.00 0.85 C ATOM 604 C GLY A 45 0.475 -11.640 1.142 1.00 0.72 C ATOM 605 O GLY A 45 -0.692 -11.895 0.843 1.00 0.81 O ATOM 0 H GLY A 45 2.476 -12.085 2.876 1.00 0.95 H new ATOM 0 HA2 GLY A 45 2.305 -12.457 0.395 1.00 0.85 H new ATOM 0 HA3 GLY A 45 1.085 -13.657 0.775 1.00 0.85 H new ATOM 609 N VAL A 46 0.881 -10.426 1.500 1.00 0.58 N ATOM 610 CA VAL A 46 -0.042 -9.300 1.563 1.00 0.52 C ATOM 611 C VAL A 46 0.628 -8.012 1.098 1.00 0.43 C ATOM 612 O VAL A 46 1.854 -7.931 1.020 1.00 0.43 O ATOM 613 CB VAL A 46 -0.581 -9.095 2.991 1.00 0.65 C ATOM 614 CG1 VAL A 46 -1.433 -10.281 3.417 1.00 1.21 C ATOM 615 CG2 VAL A 46 0.564 -8.873 3.968 1.00 1.12 C ATOM 0 H VAL A 46 1.843 -10.198 1.751 1.00 0.58 H new ATOM 0 HA VAL A 46 -0.873 -9.536 0.898 1.00 0.52 H new ATOM 0 HB VAL A 46 -1.210 -8.205 2.997 1.00 0.65 H new ATOM 0 HG11 VAL A 46 -1.805 -10.117 4.429 1.00 1.21 H new ATOM 0 HG12 VAL A 46 -2.276 -10.388 2.734 1.00 1.21 H new ATOM 0 HG13 VAL A 46 -0.830 -11.189 3.394 1.00 1.21 H new ATOM 0 HG21 VAL A 46 0.163 -8.730 4.972 1.00 1.12 H new ATOM 0 HG22 VAL A 46 1.222 -9.742 3.960 1.00 1.12 H new ATOM 0 HG23 VAL A 46 1.128 -7.988 3.673 1.00 1.12 H new ATOM 625 N CYS A 47 -0.184 -7.005 0.795 1.00 0.41 N ATOM 626 CA CYS A 47 0.330 -5.719 0.344 1.00 0.39 C ATOM 627 C CYS A 47 0.525 -4.777 1.526 1.00 0.43 C ATOM 628 O CYS A 47 -0.443 -4.343 2.151 1.00 0.55 O ATOM 629 CB CYS A 47 -0.623 -5.090 -0.674 1.00 0.44 C ATOM 630 SG CYS A 47 0.198 -4.017 -1.896 1.00 0.75 S ATOM 0 H CYS A 47 -1.201 -7.056 0.854 1.00 0.41 H new ATOM 0 HA CYS A 47 1.295 -5.886 -0.134 1.00 0.39 H new ATOM 0 HB2 CYS A 47 -1.151 -5.885 -1.201 1.00 0.44 H new ATOM 0 HB3 CYS A 47 -1.374 -4.507 -0.141 1.00 0.44 H new ATOM 635 N VAL A 48 1.783 -4.469 1.829 1.00 0.42 N ATOM 636 CA VAL A 48 2.108 -3.581 2.940 1.00 0.50 C ATOM 637 C VAL A 48 2.757 -2.291 2.443 1.00 0.52 C ATOM 638 O VAL A 48 3.241 -2.226 1.313 1.00 0.50 O ATOM 639 CB VAL A 48 3.055 -4.265 3.945 1.00 0.57 C ATOM 640 CG1 VAL A 48 2.290 -5.250 4.815 1.00 0.68 C ATOM 641 CG2 VAL A 48 4.198 -4.959 3.218 1.00 0.55 C ATOM 0 H VAL A 48 2.594 -4.822 1.320 1.00 0.42 H new ATOM 0 HA VAL A 48 1.169 -3.342 3.440 1.00 0.50 H new ATOM 0 HB VAL A 48 3.481 -3.499 4.593 1.00 0.57 H new ATOM 0 HG11 VAL A 48 2.975 -5.723 5.518 1.00 0.68 H new ATOM 0 HG12 VAL A 48 1.513 -4.721 5.366 1.00 0.68 H new ATOM 0 HG13 VAL A 48 1.833 -6.013 4.185 1.00 0.68 H new ATOM 0 HG21 VAL A 48 4.855 -5.436 3.945 1.00 0.55 H new ATOM 0 HG22 VAL A 48 3.795 -5.714 2.543 1.00 0.55 H new ATOM 0 HG23 VAL A 48 4.763 -4.225 2.644 1.00 0.55 H new ATOM 651 N PRO A 49 2.774 -1.243 3.286 1.00 0.61 N ATOM 652 CA PRO A 49 3.365 0.050 2.927 1.00 0.67 C ATOM 653 C PRO A 49 4.782 -0.090 2.379 1.00 0.63 C ATOM 654 O PRO A 49 5.484 -1.054 2.684 1.00 0.67 O ATOM 655 CB PRO A 49 3.380 0.813 4.252 1.00 0.81 C ATOM 656 CG PRO A 49 2.267 0.217 5.041 1.00 0.82 C ATOM 657 CD PRO A 49 2.216 -1.235 4.653 1.00 0.70 C ATOM 0 HA PRO A 49 2.803 0.548 2.137 1.00 0.67 H new ATOM 0 HB2 PRO A 49 4.335 0.698 4.765 1.00 0.81 H new ATOM 0 HB3 PRO A 49 3.228 1.881 4.096 1.00 0.81 H new ATOM 0 HG2 PRO A 49 2.443 0.329 6.111 1.00 0.82 H new ATOM 0 HG3 PRO A 49 1.322 0.714 4.820 1.00 0.82 H new ATOM 0 HD2 PRO A 49 2.805 -1.853 5.331 1.00 0.70 H new ATOM 0 HD3 PRO A 49 1.197 -1.621 4.673 1.00 0.70 H new ATOM 665 N PHE A 50 5.195 0.880 1.569 1.00 0.67 N ATOM 666 CA PHE A 50 6.529 0.865 0.979 1.00 0.69 C ATOM 667 C PHE A 50 6.935 2.261 0.514 1.00 0.77 C ATOM 668 O PHE A 50 6.306 3.255 0.878 1.00 0.83 O ATOM 669 CB PHE A 50 6.580 -0.115 -0.194 1.00 0.71 C ATOM 670 CG PHE A 50 7.841 -0.929 -0.237 1.00 0.89 C ATOM 671 CD1 PHE A 50 8.307 -1.567 0.902 1.00 1.64 C ATOM 672 CD2 PHE A 50 8.561 -1.054 -1.414 1.00 1.58 C ATOM 673 CE1 PHE A 50 9.468 -2.315 0.867 1.00 2.00 C ATOM 674 CE2 PHE A 50 9.724 -1.801 -1.454 1.00 1.97 C ATOM 675 CZ PHE A 50 10.177 -2.432 -0.313 1.00 1.86 C ATOM 0 H PHE A 50 4.626 1.685 1.307 1.00 0.67 H new ATOM 0 HA PHE A 50 7.234 0.539 1.744 1.00 0.69 H new ATOM 0 HB2 PHE A 50 5.724 -0.787 -0.133 1.00 0.71 H new ATOM 0 HB3 PHE A 50 6.483 0.441 -1.127 1.00 0.71 H new ATOM 0 HD1 PHE A 50 7.756 -1.478 1.827 1.00 1.64 H new ATOM 0 HD2 PHE A 50 8.210 -0.563 -2.310 1.00 1.58 H new ATOM 0 HE1 PHE A 50 9.821 -2.808 1.761 1.00 2.00 H new ATOM 0 HE2 PHE A 50 10.277 -1.891 -2.377 1.00 1.97 H new ATOM 0 HZ PHE A 50 11.085 -3.017 -0.343 1.00 1.86 H new ATOM 685 N ASP A 51 7.991 2.328 -0.292 1.00 0.88 N ATOM 686 CA ASP A 51 8.482 3.601 -0.808 1.00 1.00 C ATOM 687 C ASP A 51 8.993 4.486 0.325 1.00 1.98 C ATOM 688 O ASP A 51 8.241 4.851 1.228 1.00 2.76 O ATOM 689 CB ASP A 51 7.378 4.327 -1.579 1.00 1.49 C ATOM 690 CG ASP A 51 7.929 5.371 -2.532 1.00 1.99 C ATOM 691 OD1 ASP A 51 8.644 4.989 -3.481 1.00 2.51 O ATOM 692 OD2 ASP A 51 7.644 6.569 -2.328 1.00 2.58 O ATOM 0 H ASP A 51 8.523 1.515 -0.602 1.00 0.88 H new ATOM 0 HA ASP A 51 9.310 3.393 -1.486 1.00 1.00 H new ATOM 0 HB2 ASP A 51 6.792 3.599 -2.141 1.00 1.49 H new ATOM 0 HB3 ASP A 51 6.700 4.806 -0.873 1.00 1.49 H new ATOM 697 N GLY A 52 10.277 4.826 0.269 1.00 2.66 N ATOM 698 CA GLY A 52 10.867 5.665 1.296 1.00 3.90 C ATOM 699 C GLY A 52 12.375 5.523 1.364 1.00 4.67 C ATOM 700 O GLY A 52 12.980 4.849 0.530 1.00 5.17 O ATOM 0 H GLY A 52 10.919 4.536 -0.469 1.00 2.66 H new ATOM 0 HA2 GLY A 52 10.611 6.707 1.101 1.00 3.90 H new ATOM 0 HA3 GLY A 52 10.437 5.407 2.264 1.00 3.90 H new TER 704 GLY A 52 CONECT 20 242 CONECT 134 527 CONECT 232 630 CONECT 242 20 CONECT 527 134 CONECT 630 232 END