USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 588 hydrogens (96 hets) HEADER ELECTRON TRANSPORT 21-FEB-00 1EHJ TITLE A PROTON-NMR INVESTIGATION OF THE FULLY REDUCED CYTOCHROME TITLE 2 C7 FROM DESULFUROMONAS ACETOXIDANS CAVEAT 1EHJ ONE RESIDUE HAS INCORRECT CHIRALITY COMPND MOL_ID: 1; COMPND 2 MOLECULE: CYTOCHROME C7; COMPND 3 CHAIN: A SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: DESULFUROMONAS ACETOXIDANS; SOURCE 3 ORGANISM_TAXID: 891 KEYWDS MULTI-HEME, ELECTRON TRANSPORT EXPDTA SOLUTION NMR AUTHOR M.ASSFALG,L.BANCI,I.BERTINI,M.BRUSCHI,M.T.GIUDICI-ORTICONI REVDAT 2 24-FEB-09 1EHJ 1 VERSN REVDAT 1 10-MAY-00 1EHJ 0 JRNL AUTH M.ASSFALG,L.BANCI,I.BERTINI,M.BRUSCHI, JRNL AUTH 2 M.T.GIUDICI-ORTICONI JRNL TITL A PROTON-NMR INVESTIGATION OF THE FULLY REDUCED JRNL TITL 2 CYTOCHROME C7 FROM DESULFUROMONAS ACETOXIDANS. JRNL TITL 3 COMPARISON BETWEEN THE REDUCED AND THE OXIDIZED JRNL TITL 4 FORMS. JRNL REF EUR.J.BIOCHEM. V. 266 634 1999 JRNL REFN ISSN 0014-2956 JRNL PMID 10561607 JRNL DOI 10.1046/J.1432-1327.1999.00904.X REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH M.ASSFALG,L.BANCI,I.BERTINI,M.BRUSCHI,P.TURANO REMARK 1 TITL 800 MHZ 1H NMR SOLUTION STRUCTURE REFINEMENT OF REMARK 1 TITL 2 OXIDIZED CYTOCHROME C7 FROM DESULFUROMONAS REMARK 1 TITL 3 ACETOXIDANS. REMARK 1 REF EUR.J.BIOCHEM. V.256 261 1998 REMARK 1 REFN ISSN 0014-2956 REMARK 1 DOI 10.1046/J.1432-1327.1998.2560261.X REMARK 1 REFERENCE 2 REMARK 1 AUTH L.BANCI,I.BERTINI,M.BRUSCHI,P.SOMPORNPISUT,P.TURANO REMARK 1 TITL NMR CHARACTERIZATION AND SOLUTION STRUCTURE REMARK 1 TITL 2 DETERMINATION OF THE OXIDIZED CYTOCHROME C7 FROM REMARK 1 TITL 3 DESULFUROMONAS ACETOXIDANS. REMARK 1 REF PROC.NATL.ACAD.SCI.USA V.93 ( 14396 1996 REMARK 1 REFN ISSN 0027-8424 REMARK 1 DOI 10.1073/PNAS.93.25.14396 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : AMBER 4.1 REMARK 3 AUTHORS : PEARLMAN,CASE,CALDWELL,ROSS,CHEATHAM,FERGUSON, REMARK 3 SEIBEL,SINGH,WEINER,KOLLMAN REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL REMARK 3 OF 1352 NOE-DERIVED CONSTRAINTS REMARK 4 REMARK 4 1EHJ COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 15-MAR-00. REMARK 100 THE RCSB ID CODE IS RCSB010578. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 292; 292; 292 REMARK 210 PH : 5.5; 6.5; 8.0 REMARK 210 IONIC STRENGTH : NULL; NULL; NULL REMARK 210 PRESSURE : AMBIENT; AMBIENT; AMBIENT REMARK 210 SAMPLE CONTENTS : 2-3MM CYTOCHROME 1H; 100MM REMARK 210 PHOSPHATE BUFFER REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : TOCSY, 2D NOESY REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ, 500 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE, AMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : DYANA 1.5, XEASY 3.1, XWINNMR REMARK 210 METHOD USED : SIMULATED ANNEALING COMBINED REMARK 210 WITH TORSION ANGLE DYNAMICS REMARK 210 RESTRAINED ENERGY MINIMIZATION REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : NULL REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR 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 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 ASP A 16 75.76 -68.45 REMARK 500 CYS A 26 -51.53 176.85 REMARK 500 ALA A 35 58.11 -155.81 REMARK 500 LYS A 36 -171.98 59.11 REMARK 500 ILE A 37 -50.10 -134.76 REMARK 500 ALA A 38 70.78 73.16 REMARK 500 LYS A 46 -72.63 -84.18 REMARK 500 ALA A 48 -86.69 -147.46 REMARK 500 LYS A 50 39.23 -82.63 REMARK 500 THR A 51 -52.59 -134.50 REMARK 500 LYS A 61 -93.86 -92.89 REMARK 500 CYS A 62 -155.23 -132.66 REMARK 500 CYS A 65 -56.03 -120.90 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CHIRAL CENTERS REMARK 500 REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY REMARK 500 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: (11X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16) REMARK 500 REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS REMARK 500 ALA A 1 121.6 ALPHA-CARBON 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 HEC A1030 FE REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HIS A 17 NE2 REMARK 620 2 HIS A 30 NE2 174.2 REMARK 620 N 1 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 HEC A1066 FE REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HIS A 66 NE2 REMARK 620 2 HIS A 45 NE2 177.8 REMARK 620 N 1 REMARK 620 REMARK 620 COORDINATION ANGLES FOR: M RES CSSEQI METAL REMARK 620 HEC A1053 FE REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HIS A 53 NE2 REMARK 620 2 HIS A 20 NE2 177.1 REMARK 620 N 1 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HEC A 1030 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HEC A 1053 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE HEC A 1066 DBREF 1EHJ A 1 68 UNP P00137 CYC3_DESAC 1 68 SEQRES 1 A 68 ALA ASP VAL VAL THR TYR GLU ASN LYS LYS GLY ASN VAL SEQRES 2 A 68 THR PHE ASP HIS LYS ALA HIS ALA GLU LYS LEU GLY CYS SEQRES 3 A 68 ASP ALA CYS HIS GLU GLY THR PRO ALA LYS ILE ALA ILE SEQRES 4 A 68 ASP LYS LYS SER ALA HIS LYS ASP ALA CYS LYS THR CYS SEQRES 5 A 68 HIS LYS SER ASN ASN GLY PRO THR LYS CYS GLY GLY CYS SEQRES 6 A 68 HIS ILE LYS HET HEC A1030 75 HET HEC A1053 75 HET HEC A1066 75 HETNAM HEC HEME C FORMUL 2 HEC 3(C34 H34 FE N4 O4) HELIX 1 1 ASP A 16 GLY A 25 1 10 HELIX 2 2 ASP A 40 ALA A 48 1 9 HELIX 3 3 ALA A 48 HIS A 53 1 6 HELIX 4 4 LYS A 54 ASN A 56 5 3 SHEET 1 A 2 VAL A 4 TYR A 6 0 SHEET 2 A 2 VAL A 13 PHE A 15 -1 N VAL A 13 O TYR A 6 LINK FE HEC A1030 NE2 HIS A 17 1555 1555 1.91 LINK FE HEC A1030 NE2 HIS A 30 1555 1555 1.94 LINK FE HEC A1066 NE2 HIS A 66 1555 1555 1.94 LINK FE HEC A1053 NE2 HIS A 53 1555 1555 1.96 LINK FE HEC A1066 NE2 HIS A 45 1555 1555 1.98 LINK FE HEC A1053 NE2 HIS A 20 1555 1555 1.98 LINK SG CYS A 26 CAB HEC A1030 1555 1555 1.82 LINK SG CYS A 29 CAC HEC A1030 1555 1555 1.81 LINK SG CYS A 49 CAB HEC A1053 1555 1555 1.82 LINK SG CYS A 52 CAC HEC A1053 1555 1555 1.82 LINK SG CYS A 62 CAB HEC A1066 1555 1555 1.81 LINK SG CYS A 65 CAC HEC A1066 1555 1555 1.81 SITE *** AC1 12 TYR A 6 HIS A 17 HIS A 20 ALA A 21 SITE *** AC1 12 GLY A 25 CYS A 26 CYS A 29 HIS A 30 SITE *** AC1 12 PRO A 34 LYS A 36 ILE A 37 ALA A 38 SITE *** AC2 12 VAL A 13 THR A 14 HIS A 20 LYS A 23 SITE *** AC2 12 LEU A 24 ALA A 48 CYS A 49 CYS A 52 SITE *** AC2 12 HIS A 53 ASN A 56 ASN A 57 GLY A 64 SITE *** AC3 15 ASN A 8 LYS A 9 LYS A 10 VAL A 13 SITE *** AC3 15 ASP A 40 LYS A 41 ALA A 44 HIS A 45 SITE *** AC3 15 CYS A 49 LYS A 50 HIS A 53 LYS A 61 SITE *** AC3 15 CYS A 62 CYS A 65 HIS A 66 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 NoAdj-H: A 17 HIS HE2 : A 17 HIS NE2 : A1030 HECFE :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A1053 HECFE :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A1030 HECFE :(H bumps) USER MOD NoAdj-H: A 45 HIS HE2 : A 45 HIS NE2 : A1066 HECFE :(H bumps) USER MOD NoAdj-H: A 53 HIS HE2 : A 53 HIS NE2 : A1053 HECFE :(H bumps) USER MOD NoAdj-H: A 66 HIS HE2 : A 66 HIS NE2 : A1066 HECFE :(H bumps) USER MOD NoAdj-H: A1030 HEC HAC : A1030 HEC CAC : A 29 CYS SG :(H bumps) USER MOD NoAdj-H: A1030 HEC HAB : A1030 HEC CAB : A 26 CYS SG :(H bumps) USER MOD NoAdj-H: A1053 HEC HAC : A1053 HEC CAC : A 52 CYS SG :(H bumps) USER MOD NoAdj-H: A1053 HEC HAB : A1053 HEC CAB : A 49 CYS SG :(H bumps) USER MOD NoAdj-H: A1066 HEC HAC : A1066 HEC CAC : A 65 CYS SG :(H bumps) USER MOD NoAdj-H: A1066 HEC HAB : A1066 HEC CAB : A 62 CYS SG :(H bumps) USER MOD Set 1.1: A 41 LYS NZ :NH3+ 162:sc= 1.82 (180deg=0.806) USER MOD Set 1.2: A1066 HEC O2A : rot 178:sc= 0.744 USER MOD Set 2.1: A 23 LYS NZ :NH3+ -172:sc= 1.1 (180deg=0) USER MOD Set 2.2: A1053 HEC O2D : rot 155:sc= 0.645 USER MOD Set 3.1: A 6 TYR OH : rot 30:sc= 0.336 USER MOD Set 3.2: A 36 LYS NZ :NH3+ 143:sc= -0.0583 (180deg=-1.74!) USER MOD Set 3.3: A1030 HEC O2D : rot 121:sc= -0.0919 USER MOD Single : A 1 ALA N :NH3+ -120:sc= 0.455 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 150:sc= -0.0701 USER MOD Single : A 8 ASN : amide:sc= -0.0625 K(o=-0.063,f=-2.9!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN :FLIP amide:sc= -0.176 F(o=-0.97,f=-0.18) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 137:sc= 0.666 (180deg=-3.31!) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.1 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 90:sc= 1.26 USER MOD Single : A 46 LYS NZ :NH3+ 144:sc= 1.23 (180deg=1.06) USER MOD Single : A 50 LYS NZ :NH3+ -169:sc= 2.13 (180deg=1.99) USER MOD Single : A 51 THR OG1 : rot 154:sc= 1.26 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= 0.532 K(o=0.53,f=-0.77) USER MOD Single : A 57 ASN : amide:sc= 1.55 K(o=1.5,f=-5.3!) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0.242 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ -146:sc= 1.12 (180deg=0.657) USER MOD Single : A1030 HEC O2A : rot 179:sc= 0 USER MOD Single : A1053 HEC O2A : rot 165:sc= 0 USER MOD Single : A1066 HEC O2D : rot -140:sc= -0.0559 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.826 4.271 -7.235 1.00 10.00 N ATOM 2 CA ALA A 1 10.935 3.074 -8.088 1.00 10.00 C ATOM 3 C ALA A 1 9.524 2.819 -8.595 1.00 10.00 C ATOM 4 O ALA A 1 8.661 3.610 -8.201 1.00 10.00 O ATOM 5 CB ALA A 1 11.927 3.292 -9.235 1.00 10.00 C ATOM 0 H1 ALA A 1 11.434 5.025 -7.615 1.00 10.00 H new ATOM 0 H2 ALA A 1 9.839 4.597 -7.219 1.00 10.00 H new ATOM 0 H3 ALA A 1 11.129 4.037 -6.268 1.00 10.00 H new ATOM 0 HA ALA A 1 11.322 2.215 -7.539 1.00 10.00 H new ATOM 0 HB1 ALA A 1 11.983 2.390 -9.844 1.00 10.00 H new ATOM 0 HB2 ALA A 1 11.592 4.126 -9.852 1.00 10.00 H new ATOM 0 HB3 ALA A 1 12.912 3.515 -8.826 1.00 10.00 H new ATOM 13 N ASP A 2 9.310 1.800 -9.422 1.00 10.00 N ATOM 14 CA ASP A 2 8.059 1.323 -9.958 1.00 10.00 C ATOM 15 C ASP A 2 7.511 0.181 -9.105 1.00 10.00 C ATOM 16 O ASP A 2 6.306 0.115 -8.881 1.00 10.00 O ATOM 17 CB ASP A 2 8.324 0.850 -11.399 1.00 10.00 C ATOM 18 CG ASP A 2 9.358 -0.271 -11.496 1.00 10.00 C ATOM 19 OD1 ASP A 2 10.202 -0.348 -10.572 1.00 10.00 O ATOM 20 OD2 ASP A 2 9.284 -1.015 -12.495 1.00 10.00 O ATOM 0 H ASP A 2 10.092 1.239 -9.761 1.00 10.00 H new ATOM 0 HA ASP A 2 7.313 2.117 -9.952 1.00 10.00 H new ATOM 0 HB2 ASP A 2 7.387 0.507 -11.838 1.00 10.00 H new ATOM 0 HB3 ASP A 2 8.663 1.698 -11.994 1.00 10.00 H new ATOM 25 N VAL A 3 8.379 -0.683 -8.589 1.00 10.00 N ATOM 26 CA VAL A 3 8.045 -1.598 -7.508 1.00 10.00 C ATOM 27 C VAL A 3 8.968 -1.314 -6.323 1.00 10.00 C ATOM 28 O VAL A 3 10.157 -1.057 -6.507 1.00 10.00 O ATOM 29 CB VAL A 3 8.069 -3.053 -8.008 1.00 10.00 C ATOM 30 CG1 VAL A 3 9.450 -3.499 -8.504 1.00 10.00 C ATOM 31 CG2 VAL A 3 7.560 -4.016 -6.927 1.00 10.00 C ATOM 0 H VAL A 3 9.342 -0.767 -8.914 1.00 10.00 H new ATOM 0 HA VAL A 3 7.025 -1.441 -7.156 1.00 10.00 H new ATOM 0 HB VAL A 3 7.397 -3.086 -8.866 1.00 10.00 H new ATOM 0 HG11 VAL A 3 9.398 -4.534 -8.842 1.00 10.00 H new ATOM 0 HG12 VAL A 3 9.763 -2.862 -9.331 1.00 10.00 H new ATOM 0 HG13 VAL A 3 10.172 -3.419 -7.691 1.00 10.00 H new ATOM 0 HG21 VAL A 3 7.588 -5.037 -7.307 1.00 10.00 H new ATOM 0 HG22 VAL A 3 8.195 -3.940 -6.044 1.00 10.00 H new ATOM 0 HG23 VAL A 3 6.536 -3.756 -6.661 1.00 10.00 H new ATOM 41 N VAL A 4 8.411 -1.318 -5.109 1.00 10.00 N ATOM 42 CA VAL A 4 9.164 -1.265 -3.862 1.00 10.00 C ATOM 43 C VAL A 4 8.709 -2.442 -3.016 1.00 10.00 C ATOM 44 O VAL A 4 7.648 -3.020 -3.269 1.00 10.00 O ATOM 45 CB VAL A 4 8.952 0.078 -3.149 1.00 10.00 C ATOM 46 CG1 VAL A 4 9.650 0.130 -1.776 1.00 10.00 C ATOM 47 CG2 VAL A 4 9.508 1.224 -3.995 1.00 10.00 C ATOM 0 H VAL A 4 7.402 -1.359 -4.967 1.00 10.00 H new ATOM 0 HA VAL A 4 10.236 -1.337 -4.048 1.00 10.00 H new ATOM 0 HB VAL A 4 7.876 0.181 -3.006 1.00 10.00 H new ATOM 0 HG11 VAL A 4 9.470 1.100 -1.313 1.00 10.00 H new ATOM 0 HG12 VAL A 4 9.252 -0.657 -1.136 1.00 10.00 H new ATOM 0 HG13 VAL A 4 10.722 -0.016 -1.907 1.00 10.00 H new ATOM 0 HG21 VAL A 4 9.350 2.169 -3.476 1.00 10.00 H new ATOM 0 HG22 VAL A 4 10.575 1.073 -4.156 1.00 10.00 H new ATOM 0 HG23 VAL A 4 8.996 1.248 -4.957 1.00 10.00 H new ATOM 57 N THR A 5 9.499 -2.782 -1.996 1.00 10.00 N ATOM 58 CA THR A 5 8.980 -3.538 -0.888 1.00 10.00 C ATOM 59 C THR A 5 9.453 -2.993 0.458 1.00 10.00 C ATOM 60 O THR A 5 10.603 -2.585 0.601 1.00 10.00 O ATOM 61 CB THR A 5 9.319 -5.024 -1.068 1.00 10.00 C ATOM 62 OG1 THR A 5 8.743 -5.713 0.009 1.00 10.00 O ATOM 63 CG2 THR A 5 10.821 -5.325 -1.105 1.00 10.00 C ATOM 0 H THR A 5 10.488 -2.542 -1.927 1.00 10.00 H new ATOM 0 HA THR A 5 7.895 -3.434 -0.880 1.00 10.00 H new ATOM 0 HB THR A 5 8.927 -5.339 -2.035 1.00 10.00 H new ATOM 0 HG1 THR A 5 8.506 -6.621 -0.273 1.00 10.00 H new ATOM 0 HG21 THR A 5 10.974 -6.396 -1.235 1.00 10.00 H new ATOM 0 HG22 THR A 5 11.279 -4.790 -1.937 1.00 10.00 H new ATOM 0 HG23 THR A 5 11.280 -5.003 -0.170 1.00 10.00 H new ATOM 71 N TYR A 6 8.550 -3.025 1.443 1.00 10.00 N ATOM 72 CA TYR A 6 8.921 -2.983 2.851 1.00 10.00 C ATOM 73 C TYR A 6 9.391 -4.378 3.267 1.00 10.00 C ATOM 74 O TYR A 6 8.559 -5.262 3.511 1.00 10.00 O ATOM 75 CB TYR A 6 7.741 -2.543 3.729 1.00 10.00 C ATOM 76 CG TYR A 6 7.288 -1.117 3.505 1.00 10.00 C ATOM 77 CD1 TYR A 6 7.929 -0.057 4.172 1.00 10.00 C ATOM 78 CD2 TYR A 6 6.277 -0.844 2.569 1.00 10.00 C ATOM 79 CE1 TYR A 6 7.576 1.273 3.883 1.00 10.00 C ATOM 80 CE2 TYR A 6 5.963 0.485 2.244 1.00 10.00 C ATOM 81 CZ TYR A 6 6.581 1.543 2.932 1.00 10.00 C ATOM 82 OH TYR A 6 6.301 2.833 2.591 1.00 10.00 O ATOM 0 H TYR A 6 7.544 -3.081 1.282 1.00 10.00 H new ATOM 0 HA TYR A 6 9.719 -2.254 2.988 1.00 10.00 H new ATOM 0 HB2 TYR A 6 6.899 -3.211 3.545 1.00 10.00 H new ATOM 0 HB3 TYR A 6 8.020 -2.662 4.776 1.00 10.00 H new ATOM 0 HD1 TYR A 6 8.693 -0.265 4.907 1.00 10.00 H new ATOM 0 HD2 TYR A 6 5.742 -1.656 2.100 1.00 10.00 H new ATOM 0 HE1 TYR A 6 8.071 2.086 4.393 1.00 10.00 H new ATOM 0 HE2 TYR A 6 5.246 0.695 1.464 1.00 10.00 H new ATOM 0 HH TYR A 6 7.110 3.379 2.684 1.00 10.00 H new ATOM 92 N GLU A 7 10.710 -4.575 3.371 1.00 10.00 N ATOM 93 CA GLU A 7 11.284 -5.794 3.919 1.00 10.00 C ATOM 94 C GLU A 7 11.119 -5.835 5.441 1.00 10.00 C ATOM 95 O GLU A 7 12.042 -5.626 6.224 1.00 10.00 O ATOM 96 CB GLU A 7 12.719 -6.015 3.453 1.00 10.00 C ATOM 97 CG GLU A 7 13.618 -4.770 3.495 1.00 10.00 C ATOM 98 CD GLU A 7 15.086 -5.125 3.283 1.00 10.00 C ATOM 99 OE1 GLU A 7 15.341 -6.233 2.762 1.00 10.00 O ATOM 100 OE2 GLU A 7 15.929 -4.278 3.648 1.00 10.00 O ATOM 0 H GLU A 7 11.404 -3.889 3.075 1.00 10.00 H new ATOM 0 HA GLU A 7 10.726 -6.642 3.523 1.00 10.00 H new ATOM 0 HB2 GLU A 7 13.170 -6.791 4.072 1.00 10.00 H new ATOM 0 HB3 GLU A 7 12.698 -6.395 2.431 1.00 10.00 H new ATOM 0 HG2 GLU A 7 13.300 -4.066 2.727 1.00 10.00 H new ATOM 0 HG3 GLU A 7 13.500 -4.269 4.456 1.00 10.00 H new ATOM 107 N ASN A 8 9.886 -6.124 5.828 1.00 10.00 N ATOM 108 CA ASN A 8 9.414 -6.258 7.198 1.00 10.00 C ATOM 109 C ASN A 8 9.578 -7.705 7.657 1.00 10.00 C ATOM 110 O ASN A 8 9.840 -8.591 6.841 1.00 10.00 O ATOM 111 CB ASN A 8 7.947 -5.833 7.274 1.00 10.00 C ATOM 112 CG ASN A 8 7.061 -6.845 6.558 1.00 10.00 C ATOM 113 OD1 ASN A 8 6.563 -7.798 7.152 1.00 10.00 O ATOM 114 ND2 ASN A 8 6.907 -6.691 5.250 1.00 10.00 N ATOM 0 H ASN A 8 9.140 -6.281 5.150 1.00 10.00 H new ATOM 0 HA ASN A 8 10.000 -5.616 7.855 1.00 10.00 H new ATOM 0 HB2 ASN A 8 7.641 -5.746 8.317 1.00 10.00 H new ATOM 0 HB3 ASN A 8 7.823 -4.849 6.822 1.00 10.00 H new ATOM 0 HD21 ASN A 8 6.366 -7.372 4.717 1.00 10.00 H new ATOM 0 HD22 ASN A 8 7.329 -5.892 4.777 1.00 10.00 H new ATOM 121 N LYS A 9 9.418 -7.946 8.959 1.00 10.00 N ATOM 122 CA LYS A 9 9.774 -9.210 9.576 1.00 10.00 C ATOM 123 C LYS A 9 8.893 -10.357 9.092 1.00 10.00 C ATOM 124 O LYS A 9 9.400 -11.442 8.818 1.00 10.00 O ATOM 125 CB LYS A 9 9.681 -9.066 11.102 1.00 10.00 C ATOM 126 CG LYS A 9 10.270 -10.261 11.863 1.00 10.00 C ATOM 127 CD LYS A 9 11.704 -9.991 12.327 1.00 10.00 C ATOM 128 CE LYS A 9 12.691 -9.777 11.168 1.00 10.00 C ATOM 129 NZ LYS A 9 14.090 -9.686 11.633 1.00 10.00 N ATOM 0 H LYS A 9 9.036 -7.262 9.612 1.00 10.00 H new ATOM 0 HA LYS A 9 10.795 -9.456 9.286 1.00 10.00 H new ATOM 0 HB2 LYS A 9 10.202 -8.158 11.406 1.00 10.00 H new ATOM 0 HB3 LYS A 9 8.636 -8.944 11.385 1.00 10.00 H new ATOM 0 HG2 LYS A 9 9.645 -10.485 12.727 1.00 10.00 H new ATOM 0 HG3 LYS A 9 10.256 -11.143 11.222 1.00 10.00 H new ATOM 0 HD2 LYS A 9 11.711 -9.109 12.968 1.00 10.00 H new ATOM 0 HD3 LYS A 9 12.045 -10.829 12.935 1.00 10.00 H new ATOM 0 HE2 LYS A 9 12.599 -10.600 10.459 1.00 10.00 H new ATOM 0 HE3 LYS A 9 12.428 -8.864 10.633 1.00 10.00 H new ATOM 0 HZ1 LYS A 9 14.718 -9.542 10.817 1.00 10.00 H new ATOM 0 HZ2 LYS A 9 14.186 -8.885 12.290 1.00 10.00 H new ATOM 0 HZ3 LYS A 9 14.352 -10.567 12.120 1.00 10.00 H new ATOM 143 N LYS A 10 7.576 -10.135 9.061 1.00 10.00 N ATOM 144 CA LYS A 10 6.604 -11.166 8.692 1.00 10.00 C ATOM 145 C LYS A 10 7.013 -11.853 7.398 1.00 10.00 C ATOM 146 O LYS A 10 7.051 -13.077 7.306 1.00 10.00 O ATOM 147 CB LYS A 10 5.206 -10.576 8.424 1.00 10.00 C ATOM 148 CG LYS A 10 4.531 -9.868 9.592 1.00 10.00 C ATOM 149 CD LYS A 10 3.584 -10.782 10.384 1.00 10.00 C ATOM 150 CE LYS A 10 4.278 -12.040 10.925 1.00 10.00 C ATOM 151 NZ LYS A 10 3.398 -12.829 11.811 1.00 10.00 N ATOM 0 H LYS A 10 7.154 -9.235 9.291 1.00 10.00 H new ATOM 0 HA LYS A 10 6.576 -11.858 9.534 1.00 10.00 H new ATOM 0 HB2 LYS A 10 5.287 -9.870 7.598 1.00 10.00 H new ATOM 0 HB3 LYS A 10 4.553 -11.383 8.091 1.00 10.00 H new ATOM 0 HG2 LYS A 10 5.296 -9.478 10.264 1.00 10.00 H new ATOM 0 HG3 LYS A 10 3.970 -9.012 9.216 1.00 10.00 H new ATOM 0 HD2 LYS A 10 3.159 -10.222 11.217 1.00 10.00 H new ATOM 0 HD3 LYS A 10 2.754 -11.079 9.743 1.00 10.00 H new ATOM 0 HE2 LYS A 10 4.601 -12.662 10.090 1.00 10.00 H new ATOM 0 HE3 LYS A 10 5.175 -11.750 11.472 1.00 10.00 H new ATOM 0 HZ1 LYS A 10 3.910 -13.668 12.151 1.00 10.00 H new ATOM 0 HZ2 LYS A 10 3.110 -12.246 12.623 1.00 10.00 H new ATOM 0 HZ3 LYS A 10 2.553 -13.129 11.284 1.00 10.00 H new ATOM 165 N GLY A 11 7.194 -11.023 6.379 1.00 10.00 N ATOM 166 CA GLY A 11 7.099 -11.411 4.995 1.00 10.00 C ATOM 167 C GLY A 11 7.011 -10.104 4.237 1.00 10.00 C ATOM 168 O GLY A 11 6.163 -9.262 4.554 1.00 10.00 O ATOM 0 H GLY A 11 7.417 -10.036 6.506 1.00 10.00 H new ATOM 0 HA2 GLY A 11 7.968 -11.991 4.685 1.00 10.00 H new ATOM 0 HA3 GLY A 11 6.221 -12.032 4.817 1.00 10.00 H new ATOM 172 N ASN A 12 7.953 -9.901 3.322 1.00 10.00 N ATOM 173 CA ASN A 12 8.187 -8.612 2.698 1.00 10.00 C ATOM 174 C ASN A 12 6.916 -8.175 1.971 1.00 10.00 C ATOM 175 O ASN A 12 6.248 -9.003 1.349 1.00 10.00 O ATOM 176 CB ASN A 12 9.409 -8.686 1.774 1.00 10.00 C ATOM 177 CG ASN A 12 10.694 -9.167 2.458 1.00 10.00 C ATOM 178 OD1 ASN A 12 10.758 -9.200 3.793 1.00 10.00 O flip ATOM 179 ND2 ASN A 12 11.643 -9.538 1.779 1.00 10.00 N flip ATOM 0 H ASN A 12 8.579 -10.636 2.993 1.00 10.00 H new ATOM 0 HA ASN A 12 8.415 -7.857 3.450 1.00 10.00 H new ATOM 0 HB2 ASN A 12 9.182 -9.355 0.944 1.00 10.00 H new ATOM 0 HB3 ASN A 12 9.587 -7.699 1.348 1.00 10.00 H new ATOM 0 HD21 ASN A 12 11.584 -9.509 0.761 1.00 10.00 H new ATOM 0 HD22 ASN A 12 12.492 -9.876 2.231 1.00 10.00 H new ATOM 186 N VAL A 13 6.544 -6.901 2.126 1.00 10.00 N ATOM 187 CA VAL A 13 5.330 -6.358 1.534 1.00 10.00 C ATOM 188 C VAL A 13 5.712 -5.672 0.238 1.00 10.00 C ATOM 189 O VAL A 13 6.259 -4.567 0.274 1.00 10.00 O ATOM 190 CB VAL A 13 4.618 -5.394 2.494 1.00 10.00 C ATOM 191 CG1 VAL A 13 3.562 -4.563 1.752 1.00 10.00 C ATOM 192 CG2 VAL A 13 3.935 -6.195 3.600 1.00 10.00 C ATOM 0 H VAL A 13 7.080 -6.222 2.666 1.00 10.00 H new ATOM 0 HA VAL A 13 4.622 -7.162 1.333 1.00 10.00 H new ATOM 0 HB VAL A 13 5.360 -4.718 2.919 1.00 10.00 H new ATOM 0 HG11 VAL A 13 3.072 -3.888 2.453 1.00 10.00 H new ATOM 0 HG12 VAL A 13 4.043 -3.982 0.965 1.00 10.00 H new ATOM 0 HG13 VAL A 13 2.820 -5.228 1.310 1.00 10.00 H new ATOM 0 HG21 VAL A 13 3.429 -5.513 4.283 1.00 10.00 H new ATOM 0 HG22 VAL A 13 3.206 -6.875 3.160 1.00 10.00 H new ATOM 0 HG23 VAL A 13 4.682 -6.769 4.148 1.00 10.00 H new ATOM 202 N THR A 14 5.455 -6.335 -0.887 1.00 10.00 N ATOM 203 CA THR A 14 5.612 -5.749 -2.204 1.00 10.00 C ATOM 204 C THR A 14 4.532 -4.690 -2.412 1.00 10.00 C ATOM 205 O THR A 14 3.392 -4.864 -1.979 1.00 10.00 O ATOM 206 CB THR A 14 5.515 -6.856 -3.261 1.00 10.00 C ATOM 207 OG1 THR A 14 6.416 -7.887 -2.912 1.00 10.00 O ATOM 208 CG2 THR A 14 5.867 -6.351 -4.665 1.00 10.00 C ATOM 0 H THR A 14 5.130 -7.302 -0.904 1.00 10.00 H new ATOM 0 HA THR A 14 6.587 -5.270 -2.296 1.00 10.00 H new ATOM 0 HB THR A 14 4.485 -7.212 -3.284 1.00 10.00 H new ATOM 0 HG1 THR A 14 6.365 -8.605 -3.577 1.00 10.00 H new ATOM 0 HG21 THR A 14 5.784 -7.171 -5.378 1.00 10.00 H new ATOM 0 HG22 THR A 14 5.180 -5.553 -4.948 1.00 10.00 H new ATOM 0 HG23 THR A 14 6.888 -5.969 -4.669 1.00 10.00 H new ATOM 216 N PHE A 15 4.886 -3.599 -3.091 1.00 10.00 N ATOM 217 CA PHE A 15 3.915 -2.665 -3.628 1.00 10.00 C ATOM 218 C PHE A 15 4.406 -2.125 -4.966 1.00 10.00 C ATOM 219 O PHE A 15 5.417 -1.422 -5.060 1.00 10.00 O ATOM 220 CB PHE A 15 3.553 -1.556 -2.634 1.00 10.00 C ATOM 221 CG PHE A 15 4.687 -0.679 -2.164 1.00 10.00 C ATOM 222 CD1 PHE A 15 5.606 -1.185 -1.229 1.00 10.00 C ATOM 223 CD2 PHE A 15 4.752 0.672 -2.558 1.00 10.00 C ATOM 224 CE1 PHE A 15 6.574 -0.339 -0.678 1.00 10.00 C ATOM 225 CE2 PHE A 15 5.691 1.531 -1.964 1.00 10.00 C ATOM 226 CZ PHE A 15 6.571 1.030 -0.990 1.00 10.00 C ATOM 0 H PHE A 15 5.855 -3.344 -3.281 1.00 10.00 H new ATOM 0 HA PHE A 15 2.982 -3.201 -3.802 1.00 10.00 H new ATOM 0 HB2 PHE A 15 2.797 -0.919 -3.093 1.00 10.00 H new ATOM 0 HB3 PHE A 15 3.093 -2.017 -1.760 1.00 10.00 H new ATOM 0 HD1 PHE A 15 5.565 -2.224 -0.937 1.00 10.00 H new ATOM 0 HD2 PHE A 15 4.080 1.047 -3.316 1.00 10.00 H new ATOM 0 HE1 PHE A 15 7.324 -0.739 -0.012 1.00 10.00 H new ATOM 0 HE2 PHE A 15 5.736 2.570 -2.254 1.00 10.00 H new ATOM 0 HZ PHE A 15 7.247 1.700 -0.480 1.00 10.00 H new ATOM 236 N ASP A 16 3.662 -2.477 -6.009 1.00 10.00 N ATOM 237 CA ASP A 16 3.792 -1.979 -7.360 1.00 10.00 C ATOM 238 C ASP A 16 3.372 -0.507 -7.369 1.00 10.00 C ATOM 239 O ASP A 16 2.264 -0.149 -7.771 1.00 10.00 O ATOM 240 CB ASP A 16 2.940 -2.863 -8.279 1.00 10.00 C ATOM 241 CG ASP A 16 3.246 -4.342 -8.085 1.00 10.00 C ATOM 242 OD1 ASP A 16 2.886 -4.834 -6.990 1.00 10.00 O ATOM 243 OD2 ASP A 16 3.846 -4.932 -9.007 1.00 10.00 O ATOM 0 H ASP A 16 2.909 -3.159 -5.921 1.00 10.00 H new ATOM 0 HA ASP A 16 4.817 -2.024 -7.727 1.00 10.00 H new ATOM 0 HB2 ASP A 16 1.884 -2.681 -8.081 1.00 10.00 H new ATOM 0 HB3 ASP A 16 3.121 -2.588 -9.318 1.00 10.00 H new ATOM 248 N HIS A 17 4.267 0.335 -6.858 1.00 10.00 N ATOM 249 CA HIS A 17 4.188 1.784 -6.821 1.00 10.00 C ATOM 250 C HIS A 17 3.656 2.344 -8.150 1.00 10.00 C ATOM 251 O HIS A 17 2.586 2.948 -8.211 1.00 10.00 O ATOM 252 CB HIS A 17 5.606 2.280 -6.494 1.00 10.00 C ATOM 253 CG HIS A 17 5.713 3.756 -6.278 1.00 10.00 C ATOM 254 ND1 HIS A 17 6.423 4.634 -7.061 1.00 10.00 N ATOM 255 CD2 HIS A 17 5.095 4.471 -5.294 1.00 10.00 C ATOM 256 CE1 HIS A 17 6.221 5.863 -6.561 1.00 10.00 C ATOM 257 NE2 HIS A 17 5.416 5.812 -5.491 1.00 10.00 N ATOM 0 H HIS A 17 5.127 -0.008 -6.429 1.00 10.00 H new ATOM 0 HA HIS A 17 3.484 2.131 -6.065 1.00 10.00 H new ATOM 0 HB2 HIS A 17 5.959 1.768 -5.599 1.00 10.00 H new ATOM 0 HB3 HIS A 17 6.273 1.995 -7.308 1.00 10.00 H new ATOM 0 HD1 HIS A 17 6.996 4.396 -7.871 1.00 10.00 H new ATOM 0 HD2 HIS A 17 4.472 4.071 -4.508 1.00 10.00 H new ATOM 0 HE1 HIS A 17 6.648 6.769 -6.965 1.00 10.00 H new ATOM 265 N LYS A 18 4.405 2.095 -9.226 1.00 10.00 N ATOM 266 CA LYS A 18 4.074 2.428 -10.600 1.00 10.00 C ATOM 267 C LYS A 18 2.663 1.966 -10.948 1.00 10.00 C ATOM 268 O LYS A 18 1.867 2.751 -11.451 1.00 10.00 O ATOM 269 CB LYS A 18 5.117 1.794 -11.530 1.00 10.00 C ATOM 270 CG LYS A 18 4.647 1.771 -12.976 1.00 10.00 C ATOM 271 CD LYS A 18 5.741 1.400 -13.977 1.00 10.00 C ATOM 272 CE LYS A 18 5.245 1.646 -15.413 1.00 10.00 C ATOM 273 NZ LYS A 18 4.067 0.827 -15.772 1.00 10.00 N ATOM 0 H LYS A 18 5.309 1.629 -9.150 1.00 10.00 H new ATOM 0 HA LYS A 18 4.094 3.510 -10.728 1.00 10.00 H new ATOM 0 HB2 LYS A 18 6.051 2.351 -11.461 1.00 10.00 H new ATOM 0 HB3 LYS A 18 5.327 0.777 -11.200 1.00 10.00 H new ATOM 0 HG2 LYS A 18 3.826 1.060 -13.070 1.00 10.00 H new ATOM 0 HG3 LYS A 18 4.250 2.753 -13.234 1.00 10.00 H new ATOM 0 HD2 LYS A 18 6.636 1.992 -13.786 1.00 10.00 H new ATOM 0 HD3 LYS A 18 6.019 0.353 -13.854 1.00 10.00 H new ATOM 0 HE2 LYS A 18 4.995 2.701 -15.528 1.00 10.00 H new ATOM 0 HE3 LYS A 18 6.054 1.432 -16.111 1.00 10.00 H new ATOM 0 HZ1 LYS A 18 3.380 1.414 -16.287 1.00 10.00 H new ATOM 0 HZ2 LYS A 18 4.366 0.034 -16.375 1.00 10.00 H new ATOM 0 HZ3 LYS A 18 3.625 0.456 -14.907 1.00 10.00 H new ATOM 287 N ALA A 19 2.364 0.687 -10.722 1.00 10.00 N ATOM 288 CA ALA A 19 1.063 0.135 -11.065 1.00 10.00 C ATOM 289 C ALA A 19 -0.042 0.949 -10.414 1.00 10.00 C ATOM 290 O ALA A 19 -0.925 1.457 -11.096 1.00 10.00 O ATOM 291 CB ALA A 19 0.951 -1.300 -10.588 1.00 10.00 C ATOM 0 H ALA A 19 3.009 0.017 -10.302 1.00 10.00 H new ATOM 0 HA ALA A 19 0.960 0.169 -12.150 1.00 10.00 H new ATOM 0 HB1 ALA A 19 -0.029 -1.696 -10.854 1.00 10.00 H new ATOM 0 HB2 ALA A 19 1.726 -1.902 -11.061 1.00 10.00 H new ATOM 0 HB3 ALA A 19 1.075 -1.334 -9.506 1.00 10.00 H new ATOM 297 N HIS A 20 0.017 1.090 -9.089 1.00 10.00 N ATOM 298 CA HIS A 20 -0.958 1.881 -8.362 1.00 10.00 C ATOM 299 C HIS A 20 -1.022 3.274 -8.985 1.00 10.00 C ATOM 300 O HIS A 20 -2.099 3.828 -9.185 1.00 10.00 O ATOM 301 CB HIS A 20 -0.579 1.944 -6.880 1.00 10.00 C ATOM 302 CG HIS A 20 -0.830 0.657 -6.131 1.00 10.00 C ATOM 303 ND1 HIS A 20 -0.054 -0.478 -6.180 1.00 10.00 N ATOM 304 CD2 HIS A 20 -1.854 0.419 -5.252 1.00 10.00 C ATOM 305 CE1 HIS A 20 -0.607 -1.374 -5.339 1.00 10.00 C ATOM 306 NE2 HIS A 20 -1.707 -0.877 -4.744 1.00 10.00 N ATOM 0 H HIS A 20 0.734 0.663 -8.503 1.00 10.00 H new ATOM 0 HA HIS A 20 -1.945 1.422 -8.428 1.00 10.00 H new ATOM 0 HB2 HIS A 20 0.476 2.203 -6.795 1.00 10.00 H new ATOM 0 HB3 HIS A 20 -1.143 2.746 -6.404 1.00 10.00 H new ATOM 0 HD1 HIS A 20 0.783 -0.615 -6.747 1.00 10.00 H new ATOM 0 HD2 HIS A 20 -2.640 1.113 -4.995 1.00 10.00 H new ATOM 0 HE1 HIS A 20 -0.217 -2.366 -5.165 1.00 10.00 H new ATOM 314 N ALA A 21 0.140 3.822 -9.334 1.00 10.00 N ATOM 315 CA ALA A 21 0.209 5.162 -9.905 1.00 10.00 C ATOM 316 C ALA A 21 -0.575 5.250 -11.218 1.00 10.00 C ATOM 317 O ALA A 21 -1.455 6.082 -11.362 1.00 10.00 O ATOM 318 CB ALA A 21 1.664 5.610 -10.067 1.00 10.00 C ATOM 0 H ALA A 21 1.043 3.359 -9.231 1.00 10.00 H new ATOM 0 HA ALA A 21 -0.267 5.854 -9.210 1.00 10.00 H new ATOM 0 HB1 ALA A 21 1.691 6.612 -10.495 1.00 10.00 H new ATOM 0 HB2 ALA A 21 2.153 5.618 -9.093 1.00 10.00 H new ATOM 0 HB3 ALA A 21 2.186 4.919 -10.729 1.00 10.00 H new ATOM 324 N GLU A 22 -0.283 4.389 -12.182 1.00 10.00 N ATOM 325 CA GLU A 22 -0.853 4.460 -13.523 1.00 10.00 C ATOM 326 C GLU A 22 -2.322 4.025 -13.516 1.00 10.00 C ATOM 327 O GLU A 22 -3.155 4.636 -14.181 1.00 10.00 O ATOM 328 CB GLU A 22 0.035 3.713 -14.535 1.00 10.00 C ATOM 329 CG GLU A 22 0.111 2.194 -14.335 1.00 10.00 C ATOM 330 CD GLU A 22 1.344 1.581 -14.986 1.00 10.00 C ATOM 331 OE1 GLU A 22 1.831 2.098 -16.018 1.00 10.00 O ATOM 332 OE2 GLU A 22 1.884 0.600 -14.429 1.00 10.00 O ATOM 0 H GLU A 22 0.364 3.611 -12.055 1.00 10.00 H new ATOM 0 HA GLU A 22 -0.864 5.496 -13.861 1.00 10.00 H new ATOM 0 HB2 GLU A 22 -0.337 3.914 -15.540 1.00 10.00 H new ATOM 0 HB3 GLU A 22 1.044 4.122 -14.481 1.00 10.00 H new ATOM 0 HG2 GLU A 22 0.119 1.971 -13.268 1.00 10.00 H new ATOM 0 HG3 GLU A 22 -0.784 1.731 -14.751 1.00 10.00 H new ATOM 339 N LYS A 23 -2.647 2.985 -12.744 1.00 10.00 N ATOM 340 CA LYS A 23 -4.008 2.533 -12.513 1.00 10.00 C ATOM 341 C LYS A 23 -4.861 3.646 -11.898 1.00 10.00 C ATOM 342 O LYS A 23 -5.969 3.896 -12.367 1.00 10.00 O ATOM 343 CB LYS A 23 -3.967 1.313 -11.582 1.00 10.00 C ATOM 344 CG LYS A 23 -3.186 0.142 -12.202 1.00 10.00 C ATOM 345 CD LYS A 23 -4.051 -0.708 -13.131 1.00 10.00 C ATOM 346 CE LYS A 23 -4.271 -2.076 -12.471 1.00 10.00 C ATOM 347 NZ LYS A 23 -5.175 -2.965 -13.224 1.00 10.00 N ATOM 0 H LYS A 23 -1.949 2.425 -12.254 1.00 10.00 H new ATOM 0 HA LYS A 23 -4.464 2.260 -13.465 1.00 10.00 H new ATOM 0 HB2 LYS A 23 -3.507 1.595 -10.635 1.00 10.00 H new ATOM 0 HB3 LYS A 23 -4.985 0.993 -11.359 1.00 10.00 H new ATOM 0 HG2 LYS A 23 -2.334 0.532 -12.759 1.00 10.00 H new ATOM 0 HG3 LYS A 23 -2.786 -0.486 -11.406 1.00 10.00 H new ATOM 0 HD2 LYS A 23 -5.007 -0.217 -13.314 1.00 10.00 H new ATOM 0 HD3 LYS A 23 -3.564 -0.828 -14.099 1.00 10.00 H new ATOM 0 HE2 LYS A 23 -3.307 -2.570 -12.353 1.00 10.00 H new ATOM 0 HE3 LYS A 23 -4.677 -1.925 -11.471 1.00 10.00 H new ATOM 0 HZ1 LYS A 23 -5.383 -3.811 -12.656 1.00 10.00 H new ATOM 0 HZ2 LYS A 23 -6.061 -2.462 -13.433 1.00 10.00 H new ATOM 0 HZ3 LYS A 23 -4.720 -3.249 -14.115 1.00 10.00 H new ATOM 361 N LEU A 24 -4.377 4.265 -10.815 1.00 10.00 N ATOM 362 CA LEU A 24 -5.171 5.185 -10.008 1.00 10.00 C ATOM 363 C LEU A 24 -4.946 6.633 -10.446 1.00 10.00 C ATOM 364 O LEU A 24 -5.903 7.325 -10.783 1.00 10.00 O ATOM 365 CB LEU A 24 -4.845 5.008 -8.519 1.00 10.00 C ATOM 366 CG LEU A 24 -4.964 3.555 -8.022 1.00 10.00 C ATOM 367 CD1 LEU A 24 -4.273 3.447 -6.660 1.00 10.00 C ATOM 368 CD2 LEU A 24 -6.429 3.115 -7.927 1.00 10.00 C ATOM 0 H LEU A 24 -3.423 4.139 -10.477 1.00 10.00 H new ATOM 0 HA LEU A 24 -6.225 4.951 -10.160 1.00 10.00 H new ATOM 0 HB2 LEU A 24 -3.831 5.363 -8.335 1.00 10.00 H new ATOM 0 HB3 LEU A 24 -5.515 5.638 -7.933 1.00 10.00 H new ATOM 0 HG LEU A 24 -4.479 2.890 -8.736 1.00 10.00 H new ATOM 0 HD11 LEU A 24 -4.348 2.423 -6.294 1.00 10.00 H new ATOM 0 HD12 LEU A 24 -3.223 3.719 -6.762 1.00 10.00 H new ATOM 0 HD13 LEU A 24 -4.755 4.122 -5.953 1.00 10.00 H new ATOM 0 HD21 LEU A 24 -6.477 2.085 -7.573 1.00 10.00 H new ATOM 0 HD22 LEU A 24 -6.959 3.763 -7.229 1.00 10.00 H new ATOM 0 HD23 LEU A 24 -6.894 3.183 -8.911 1.00 10.00 H new ATOM 380 N GLY A 25 -3.693 7.097 -10.429 1.00 10.00 N ATOM 381 CA GLY A 25 -3.324 8.448 -10.799 1.00 10.00 C ATOM 382 C GLY A 25 -2.053 8.816 -10.045 1.00 10.00 C ATOM 383 O GLY A 25 -0.953 8.683 -10.575 1.00 10.00 O ATOM 0 H GLY A 25 -2.897 6.524 -10.150 1.00 10.00 H new ATOM 0 HA2 GLY A 25 -3.162 8.517 -11.875 1.00 10.00 H new ATOM 0 HA3 GLY A 25 -4.127 9.143 -10.553 1.00 10.00 H new ATOM 387 N CYS A 26 -2.208 9.272 -8.800 1.00 10.00 N ATOM 388 CA CYS A 26 -1.110 9.741 -7.943 1.00 10.00 C ATOM 389 C CYS A 26 -1.697 10.253 -6.630 1.00 10.00 C ATOM 390 O CYS A 26 -1.327 9.828 -5.532 1.00 10.00 O ATOM 391 CB CYS A 26 -0.318 10.859 -8.610 1.00 10.00 C ATOM 392 SG CYS A 26 1.401 10.849 -8.049 1.00 10.00 S ATOM 0 H CYS A 26 -3.120 9.328 -8.347 1.00 10.00 H new ATOM 0 HA CYS A 26 -0.430 8.908 -7.764 1.00 10.00 H new ATOM 0 HB2 CYS A 26 -0.353 10.740 -9.693 1.00 10.00 H new ATOM 0 HB3 CYS A 26 -0.775 11.822 -8.381 1.00 10.00 H new ATOM 397 N ASP A 27 -2.676 11.134 -6.824 1.00 10.00 N ATOM 398 CA ASP A 27 -3.656 11.665 -5.895 1.00 10.00 C ATOM 399 C ASP A 27 -4.006 10.652 -4.816 1.00 10.00 C ATOM 400 O ASP A 27 -4.003 10.969 -3.630 1.00 10.00 O ATOM 401 CB ASP A 27 -4.912 12.024 -6.714 1.00 10.00 C ATOM 402 CG ASP A 27 -5.496 10.865 -7.536 1.00 10.00 C ATOM 403 OD1 ASP A 27 -4.708 9.954 -7.907 1.00 10.00 O ATOM 404 OD2 ASP A 27 -6.719 10.904 -7.772 1.00 10.00 O ATOM 0 H ASP A 27 -2.812 11.538 -7.751 1.00 10.00 H new ATOM 0 HA ASP A 27 -3.251 12.541 -5.389 1.00 10.00 H new ATOM 0 HB2 ASP A 27 -5.680 12.392 -6.033 1.00 10.00 H new ATOM 0 HB3 ASP A 27 -4.666 12.843 -7.390 1.00 10.00 H new ATOM 409 N ALA A 28 -4.281 9.427 -5.263 1.00 10.00 N ATOM 410 CA ALA A 28 -4.587 8.260 -4.462 1.00 10.00 C ATOM 411 C ALA A 28 -3.768 8.189 -3.173 1.00 10.00 C ATOM 412 O ALA A 28 -4.303 7.824 -2.128 1.00 10.00 O ATOM 413 CB ALA A 28 -4.332 7.024 -5.322 1.00 10.00 C ATOM 0 H ALA A 28 -4.295 9.218 -6.261 1.00 10.00 H new ATOM 0 HA ALA A 28 -5.630 8.317 -4.150 1.00 10.00 H new ATOM 0 HB1 ALA A 28 -4.554 6.127 -4.744 1.00 10.00 H new ATOM 0 HB2 ALA A 28 -4.972 7.056 -6.204 1.00 10.00 H new ATOM 0 HB3 ALA A 28 -3.287 7.006 -5.633 1.00 10.00 H new ATOM 419 N CYS A 29 -2.471 8.501 -3.265 1.00 10.00 N ATOM 420 CA CYS A 29 -1.538 8.404 -2.148 1.00 10.00 C ATOM 421 C CYS A 29 -0.817 9.730 -1.882 1.00 10.00 C ATOM 422 O CYS A 29 -0.497 10.031 -0.734 1.00 10.00 O ATOM 423 CB CYS A 29 -0.550 7.303 -2.425 1.00 10.00 C ATOM 424 SG CYS A 29 -1.403 5.743 -2.841 1.00 10.00 S ATOM 0 H CYS A 29 -2.039 8.831 -4.128 1.00 10.00 H new ATOM 0 HA CYS A 29 -2.104 8.171 -1.246 1.00 10.00 H new ATOM 0 HB2 CYS A 29 0.103 7.595 -3.248 1.00 10.00 H new ATOM 0 HB3 CYS A 29 0.085 7.152 -1.552 1.00 10.00 H new ATOM 429 N HIS A 30 -0.520 10.511 -2.927 1.00 10.00 N ATOM 430 CA HIS A 30 0.270 11.728 -2.837 1.00 10.00 C ATOM 431 C HIS A 30 -0.579 12.916 -3.275 1.00 10.00 C ATOM 432 O HIS A 30 -0.603 13.255 -4.456 1.00 10.00 O ATOM 433 CB HIS A 30 1.500 11.605 -3.733 1.00 10.00 C ATOM 434 CG HIS A 30 2.421 10.485 -3.348 1.00 10.00 C ATOM 435 ND1 HIS A 30 3.352 10.503 -2.340 1.00 10.00 N ATOM 436 CD2 HIS A 30 2.694 9.409 -4.128 1.00 10.00 C ATOM 437 CE1 HIS A 30 4.190 9.458 -2.541 1.00 10.00 C ATOM 438 NE2 HIS A 30 3.821 8.770 -3.630 1.00 10.00 N ATOM 0 H HIS A 30 -0.832 10.304 -3.876 1.00 10.00 H new ATOM 0 HA HIS A 30 0.594 11.880 -1.807 1.00 10.00 H new ATOM 0 HB2 HIS A 30 1.174 11.457 -4.763 1.00 10.00 H new ATOM 0 HB3 HIS A 30 2.053 12.544 -3.705 1.00 10.00 H new ATOM 0 HD1 HIS A 30 3.404 11.180 -1.579 1.00 10.00 H new ATOM 0 HD2 HIS A 30 2.127 9.100 -4.994 1.00 10.00 H new ATOM 0 HE1 HIS A 30 5.035 9.214 -1.913 1.00 10.00 H new ATOM 446 N GLU A 31 -1.238 13.563 -2.317 1.00 10.00 N ATOM 447 CA GLU A 31 -2.138 14.676 -2.601 1.00 10.00 C ATOM 448 C GLU A 31 -1.334 15.909 -3.000 1.00 10.00 C ATOM 449 O GLU A 31 -1.433 16.429 -4.107 1.00 10.00 O ATOM 450 CB GLU A 31 -3.010 15.001 -1.376 1.00 10.00 C ATOM 451 CG GLU A 31 -3.578 13.741 -0.738 1.00 10.00 C ATOM 452 CD GLU A 31 -4.662 14.107 0.267 1.00 10.00 C ATOM 453 OE1 GLU A 31 -4.271 14.462 1.400 1.00 10.00 O ATOM 454 OE2 GLU A 31 -5.846 14.077 -0.128 1.00 10.00 O ATOM 0 H GLU A 31 -1.163 13.331 -1.326 1.00 10.00 H new ATOM 0 HA GLU A 31 -2.790 14.386 -3.425 1.00 10.00 H new ATOM 0 HB2 GLU A 31 -2.417 15.545 -0.641 1.00 10.00 H new ATOM 0 HB3 GLU A 31 -3.827 15.657 -1.675 1.00 10.00 H new ATOM 0 HG2 GLU A 31 -3.990 13.088 -1.508 1.00 10.00 H new ATOM 0 HG3 GLU A 31 -2.783 13.185 -0.241 1.00 10.00 H new ATOM 461 N GLY A 32 -0.564 16.386 -2.025 1.00 10.00 N ATOM 462 CA GLY A 32 0.146 17.653 -2.099 1.00 10.00 C ATOM 463 C GLY A 32 1.369 17.540 -3.002 1.00 10.00 C ATOM 464 O GLY A 32 1.458 18.199 -4.034 1.00 10.00 O ATOM 0 H GLY A 32 -0.416 15.890 -1.146 1.00 10.00 H new ATOM 0 HA2 GLY A 32 -0.521 18.427 -2.479 1.00 10.00 H new ATOM 0 HA3 GLY A 32 0.454 17.961 -1.100 1.00 10.00 H new ATOM 468 N THR A 33 2.331 16.713 -2.591 1.00 10.00 N ATOM 469 CA THR A 33 3.533 16.408 -3.349 1.00 10.00 C ATOM 470 C THR A 33 4.124 15.141 -2.725 1.00 10.00 C ATOM 471 O THR A 33 3.950 14.940 -1.521 1.00 10.00 O ATOM 472 CB THR A 33 4.507 17.606 -3.311 1.00 10.00 C ATOM 473 OG1 THR A 33 5.478 17.479 -4.326 1.00 10.00 O ATOM 474 CG2 THR A 33 5.225 17.763 -1.965 1.00 10.00 C ATOM 0 H THR A 33 2.289 16.226 -1.696 1.00 10.00 H new ATOM 0 HA THR A 33 3.323 16.233 -4.404 1.00 10.00 H new ATOM 0 HB THR A 33 3.895 18.494 -3.466 1.00 10.00 H new ATOM 0 HG1 THR A 33 6.088 18.245 -4.293 1.00 10.00 H new ATOM 0 HG21 THR A 33 5.893 18.623 -2.007 1.00 10.00 H new ATOM 0 HG22 THR A 33 4.489 17.914 -1.175 1.00 10.00 H new ATOM 0 HG23 THR A 33 5.804 16.864 -1.754 1.00 10.00 H new ATOM 482 N PRO A 34 4.770 14.255 -3.494 1.00 10.00 N ATOM 483 CA PRO A 34 5.450 13.104 -2.936 1.00 10.00 C ATOM 484 C PRO A 34 6.765 13.533 -2.286 1.00 10.00 C ATOM 485 O PRO A 34 7.507 14.337 -2.845 1.00 10.00 O ATOM 486 CB PRO A 34 5.689 12.162 -4.108 1.00 10.00 C ATOM 487 CG PRO A 34 5.811 13.112 -5.290 1.00 10.00 C ATOM 488 CD PRO A 34 4.879 14.271 -4.941 1.00 10.00 C ATOM 0 HA PRO A 34 4.865 12.616 -2.157 1.00 10.00 H new ATOM 0 HB2 PRO A 34 6.593 11.569 -3.972 1.00 10.00 H new ATOM 0 HB3 PRO A 34 4.865 11.461 -4.237 1.00 10.00 H new ATOM 0 HG2 PRO A 34 6.838 13.453 -5.422 1.00 10.00 H new ATOM 0 HG3 PRO A 34 5.514 12.629 -6.221 1.00 10.00 H new ATOM 0 HD2 PRO A 34 5.283 15.220 -5.294 1.00 10.00 H new ATOM 0 HD3 PRO A 34 3.903 14.145 -5.410 1.00 10.00 H new ATOM 496 N ALA A 35 7.066 12.975 -1.112 1.00 10.00 N ATOM 497 CA ALA A 35 8.307 13.223 -0.396 1.00 10.00 C ATOM 498 C ALA A 35 8.534 12.014 0.504 1.00 10.00 C ATOM 499 O ALA A 35 8.558 12.127 1.727 1.00 10.00 O ATOM 500 CB ALA A 35 8.191 14.535 0.386 1.00 10.00 C ATOM 0 H ALA A 35 6.441 12.329 -0.629 1.00 10.00 H new ATOM 0 HA ALA A 35 9.161 13.340 -1.062 1.00 10.00 H new ATOM 0 HB1 ALA A 35 9.121 14.722 0.923 1.00 10.00 H new ATOM 0 HB2 ALA A 35 8.001 15.355 -0.306 1.00 10.00 H new ATOM 0 HB3 ALA A 35 7.369 14.463 1.098 1.00 10.00 H new ATOM 506 N LYS A 36 8.603 10.842 -0.137 1.00 10.00 N ATOM 507 CA LYS A 36 8.283 9.561 0.474 1.00 10.00 C ATOM 508 C LYS A 36 6.835 9.556 0.980 1.00 10.00 C ATOM 509 O LYS A 36 6.074 10.488 0.707 1.00 10.00 O ATOM 510 CB LYS A 36 9.280 9.194 1.583 1.00 10.00 C ATOM 511 CG LYS A 36 10.744 9.198 1.124 1.00 10.00 C ATOM 512 CD LYS A 36 11.352 7.808 1.348 1.00 10.00 C ATOM 513 CE LYS A 36 11.402 7.443 2.841 1.00 10.00 C ATOM 514 NZ LYS A 36 11.245 5.994 3.068 1.00 10.00 N ATOM 0 H LYS A 36 8.889 10.763 -1.113 1.00 10.00 H new ATOM 0 HA LYS A 36 8.374 8.789 -0.290 1.00 10.00 H new ATOM 0 HB2 LYS A 36 9.166 9.896 2.409 1.00 10.00 H new ATOM 0 HB3 LYS A 36 9.032 8.205 1.969 1.00 10.00 H new ATOM 0 HG2 LYS A 36 10.805 9.468 0.070 1.00 10.00 H new ATOM 0 HG3 LYS A 36 11.308 9.948 1.679 1.00 10.00 H new ATOM 0 HD2 LYS A 36 10.765 7.063 0.811 1.00 10.00 H new ATOM 0 HD3 LYS A 36 12.359 7.780 0.933 1.00 10.00 H new ATOM 0 HE2 LYS A 36 12.351 7.774 3.262 1.00 10.00 H new ATOM 0 HE3 LYS A 36 10.614 7.979 3.371 1.00 10.00 H new ATOM 0 HZ1 LYS A 36 11.854 5.698 3.857 1.00 10.00 H new ATOM 0 HZ2 LYS A 36 10.253 5.784 3.299 1.00 10.00 H new ATOM 0 HZ3 LYS A 36 11.517 5.476 2.208 1.00 10.00 H new ATOM 528 N ILE A 37 6.475 8.494 1.709 1.00 10.00 N ATOM 529 CA ILE A 37 5.334 8.486 2.632 1.00 10.00 C ATOM 530 C ILE A 37 5.753 7.831 3.945 1.00 10.00 C ATOM 531 O ILE A 37 5.530 8.376 5.021 1.00 10.00 O ATOM 532 CB ILE A 37 4.089 7.783 2.052 1.00 10.00 C ATOM 533 CG1 ILE A 37 3.838 8.204 0.602 1.00 10.00 C ATOM 534 CG2 ILE A 37 2.868 8.094 2.933 1.00 10.00 C ATOM 535 CD1 ILE A 37 2.509 7.701 0.028 1.00 10.00 C ATOM 0 H ILE A 37 6.974 7.605 1.674 1.00 10.00 H new ATOM 0 HA ILE A 37 5.045 9.523 2.802 1.00 10.00 H new ATOM 0 HB ILE A 37 4.263 6.707 2.050 1.00 10.00 H new ATOM 0 HG12 ILE A 37 3.859 9.292 0.541 1.00 10.00 H new ATOM 0 HG13 ILE A 37 4.654 7.834 -0.019 1.00 10.00 H new ATOM 0 HG21 ILE A 37 1.988 7.598 2.524 1.00 10.00 H new ATOM 0 HG22 ILE A 37 3.049 7.735 3.946 1.00 10.00 H new ATOM 0 HG23 ILE A 37 2.700 9.171 2.955 1.00 10.00 H new ATOM 0 HD11 ILE A 37 2.406 8.041 -1.002 1.00 10.00 H new ATOM 0 HD12 ILE A 37 2.491 6.611 0.054 1.00 10.00 H new ATOM 0 HD13 ILE A 37 1.684 8.092 0.624 1.00 10.00 H new ATOM 547 N ALA A 38 6.359 6.652 3.812 1.00 10.00 N ATOM 548 CA ALA A 38 6.805 5.760 4.870 1.00 10.00 C ATOM 549 C ALA A 38 5.596 5.090 5.511 1.00 10.00 C ATOM 550 O ALA A 38 5.222 5.388 6.642 1.00 10.00 O ATOM 551 CB ALA A 38 7.715 6.481 5.862 1.00 10.00 C ATOM 0 H ALA A 38 6.565 6.271 2.889 1.00 10.00 H new ATOM 0 HA ALA A 38 7.424 4.967 4.450 1.00 10.00 H new ATOM 0 HB1 ALA A 38 8.030 5.785 6.639 1.00 10.00 H new ATOM 0 HB2 ALA A 38 8.592 6.863 5.340 1.00 10.00 H new ATOM 0 HB3 ALA A 38 7.173 7.311 6.316 1.00 10.00 H new ATOM 557 N ILE A 39 4.976 4.183 4.756 1.00 10.00 N ATOM 558 CA ILE A 39 3.803 3.460 5.205 1.00 10.00 C ATOM 559 C ILE A 39 4.256 2.270 6.043 1.00 10.00 C ATOM 560 O ILE A 39 4.764 1.281 5.517 1.00 10.00 O ATOM 561 CB ILE A 39 2.929 3.083 4.003 1.00 10.00 C ATOM 562 CG1 ILE A 39 2.276 4.334 3.396 1.00 10.00 C ATOM 563 CG2 ILE A 39 1.856 2.062 4.386 1.00 10.00 C ATOM 564 CD1 ILE A 39 1.331 5.101 4.328 1.00 10.00 C ATOM 0 H ILE A 39 5.280 3.934 3.815 1.00 10.00 H new ATOM 0 HA ILE A 39 3.173 4.079 5.844 1.00 10.00 H new ATOM 0 HB ILE A 39 3.578 2.625 3.257 1.00 10.00 H new ATOM 0 HG12 ILE A 39 3.064 5.012 3.068 1.00 10.00 H new ATOM 0 HG13 ILE A 39 1.720 4.038 2.507 1.00 10.00 H new ATOM 0 HG21 ILE A 39 1.256 1.819 3.509 1.00 10.00 H new ATOM 0 HG22 ILE A 39 2.333 1.157 4.762 1.00 10.00 H new ATOM 0 HG23 ILE A 39 1.214 2.482 5.160 1.00 10.00 H new ATOM 0 HD11 ILE A 39 0.924 5.965 3.803 1.00 10.00 H new ATOM 0 HD12 ILE A 39 0.515 4.447 4.637 1.00 10.00 H new ATOM 0 HD13 ILE A 39 1.881 5.437 5.207 1.00 10.00 H new ATOM 576 N ASP A 40 4.065 2.405 7.353 1.00 10.00 N ATOM 577 CA ASP A 40 4.437 1.424 8.359 1.00 10.00 C ATOM 578 C ASP A 40 3.244 0.543 8.678 1.00 10.00 C ATOM 579 O ASP A 40 2.143 0.786 8.197 1.00 10.00 O ATOM 580 CB ASP A 40 4.869 2.105 9.665 1.00 10.00 C ATOM 581 CG ASP A 40 3.675 2.523 10.519 1.00 10.00 C ATOM 582 OD1 ASP A 40 2.828 3.296 10.014 1.00 10.00 O ATOM 583 OD2 ASP A 40 3.564 1.977 11.639 1.00 10.00 O ATOM 0 H ASP A 40 3.629 3.235 7.755 1.00 10.00 H new ATOM 0 HA ASP A 40 5.265 0.839 7.958 1.00 10.00 H new ATOM 0 HB2 ASP A 40 5.501 1.425 10.236 1.00 10.00 H new ATOM 0 HB3 ASP A 40 5.473 2.982 9.433 1.00 10.00 H new ATOM 588 N LYS A 41 3.473 -0.419 9.567 1.00 10.00 N ATOM 589 CA LYS A 41 2.463 -1.299 10.140 1.00 10.00 C ATOM 590 C LYS A 41 1.189 -0.523 10.439 1.00 10.00 C ATOM 591 O LYS A 41 0.124 -0.856 9.923 1.00 10.00 O ATOM 592 CB LYS A 41 2.947 -1.992 11.429 1.00 10.00 C ATOM 593 CG LYS A 41 4.277 -1.492 11.992 1.00 10.00 C ATOM 594 CD LYS A 41 4.654 -2.204 13.292 1.00 10.00 C ATOM 595 CE LYS A 41 6.166 -2.062 13.520 1.00 10.00 C ATOM 596 NZ LYS A 41 6.969 -2.882 12.578 1.00 10.00 N ATOM 0 H LYS A 41 4.409 -0.614 9.922 1.00 10.00 H new ATOM 0 HA LYS A 41 2.266 -2.071 9.397 1.00 10.00 H new ATOM 0 HB2 LYS A 41 2.181 -1.870 12.195 1.00 10.00 H new ATOM 0 HB3 LYS A 41 3.035 -3.061 11.234 1.00 10.00 H new ATOM 0 HG2 LYS A 41 5.064 -1.646 11.253 1.00 10.00 H new ATOM 0 HG3 LYS A 41 4.214 -0.419 12.172 1.00 10.00 H new ATOM 0 HD2 LYS A 41 4.105 -1.774 14.130 1.00 10.00 H new ATOM 0 HD3 LYS A 41 4.379 -3.257 13.238 1.00 10.00 H new ATOM 0 HE2 LYS A 41 6.448 -1.014 13.414 1.00 10.00 H new ATOM 0 HE3 LYS A 41 6.404 -2.354 14.543 1.00 10.00 H new ATOM 0 HZ1 LYS A 41 7.948 -2.532 12.561 1.00 10.00 H new ATOM 0 HZ2 LYS A 41 6.961 -3.875 12.888 1.00 10.00 H new ATOM 0 HZ3 LYS A 41 6.561 -2.814 11.624 1.00 10.00 H new ATOM 610 N LYS A 42 1.313 0.496 11.293 1.00 10.00 N ATOM 611 CA LYS A 42 0.189 1.292 11.744 1.00 10.00 C ATOM 612 C LYS A 42 -0.531 1.854 10.524 1.00 10.00 C ATOM 613 O LYS A 42 -1.679 1.499 10.275 1.00 10.00 O ATOM 614 CB LYS A 42 0.646 2.426 12.676 1.00 10.00 C ATOM 615 CG LYS A 42 1.395 1.935 13.924 1.00 10.00 C ATOM 616 CD LYS A 42 2.270 3.052 14.512 1.00 10.00 C ATOM 617 CE LYS A 42 1.452 4.279 14.941 1.00 10.00 C ATOM 618 NZ LYS A 42 2.318 5.369 15.435 1.00 10.00 N ATOM 0 H LYS A 42 2.207 0.787 11.689 1.00 10.00 H new ATOM 0 HA LYS A 42 -0.491 0.661 12.316 1.00 10.00 H new ATOM 0 HB2 LYS A 42 1.292 3.104 12.119 1.00 10.00 H new ATOM 0 HB3 LYS A 42 -0.226 3.001 12.989 1.00 10.00 H new ATOM 0 HG2 LYS A 42 0.679 1.596 14.673 1.00 10.00 H new ATOM 0 HG3 LYS A 42 2.017 1.078 13.666 1.00 10.00 H new ATOM 0 HD2 LYS A 42 2.817 2.666 15.372 1.00 10.00 H new ATOM 0 HD3 LYS A 42 3.012 3.355 13.773 1.00 10.00 H new ATOM 0 HE2 LYS A 42 0.863 4.637 14.096 1.00 10.00 H new ATOM 0 HE3 LYS A 42 0.748 3.992 15.722 1.00 10.00 H new ATOM 0 HZ1 LYS A 42 1.730 6.180 15.715 1.00 10.00 H new ATOM 0 HZ2 LYS A 42 2.862 5.035 16.256 1.00 10.00 H new ATOM 0 HZ3 LYS A 42 2.973 5.660 14.682 1.00 10.00 H new ATOM 632 N SER A 43 0.135 2.720 9.760 1.00 10.00 N ATOM 633 CA SER A 43 -0.490 3.415 8.647 1.00 10.00 C ATOM 634 C SER A 43 -1.139 2.412 7.688 1.00 10.00 C ATOM 635 O SER A 43 -2.344 2.468 7.440 1.00 10.00 O ATOM 636 CB SER A 43 0.557 4.284 7.944 1.00 10.00 C ATOM 637 OG SER A 43 1.239 5.084 8.890 1.00 10.00 O ATOM 0 H SER A 43 1.118 2.955 9.898 1.00 10.00 H new ATOM 0 HA SER A 43 -1.284 4.066 9.014 1.00 10.00 H new ATOM 0 HB2 SER A 43 1.267 3.652 7.411 1.00 10.00 H new ATOM 0 HB3 SER A 43 0.075 4.918 7.200 1.00 10.00 H new ATOM 0 HG SER A 43 2.027 4.603 9.218 1.00 10.00 H new ATOM 643 N ALA A 44 -0.317 1.479 7.200 1.00 10.00 N ATOM 644 CA ALA A 44 -0.645 0.389 6.298 1.00 10.00 C ATOM 645 C ALA A 44 -1.930 -0.306 6.711 1.00 10.00 C ATOM 646 O ALA A 44 -2.883 -0.374 5.934 1.00 10.00 O ATOM 647 CB ALA A 44 0.508 -0.614 6.284 1.00 10.00 C ATOM 0 H ALA A 44 0.672 1.472 7.450 1.00 10.00 H new ATOM 0 HA ALA A 44 -0.796 0.800 5.300 1.00 10.00 H new ATOM 0 HB1 ALA A 44 0.268 -1.435 5.608 1.00 10.00 H new ATOM 0 HB2 ALA A 44 1.417 -0.118 5.944 1.00 10.00 H new ATOM 0 HB3 ALA A 44 0.662 -1.005 7.290 1.00 10.00 H new ATOM 653 N HIS A 45 -1.936 -0.846 7.929 1.00 10.00 N ATOM 654 CA HIS A 45 -3.053 -1.617 8.429 1.00 10.00 C ATOM 655 C HIS A 45 -4.244 -0.724 8.773 1.00 10.00 C ATOM 656 O HIS A 45 -5.376 -1.208 8.745 1.00 10.00 O ATOM 657 CB HIS A 45 -2.635 -2.422 9.659 1.00 10.00 C ATOM 658 CG HIS A 45 -1.915 -3.720 9.384 1.00 10.00 C ATOM 659 ND1 HIS A 45 -2.127 -4.851 10.129 1.00 10.00 N ATOM 660 CD2 HIS A 45 -0.968 -4.021 8.427 1.00 10.00 C ATOM 661 CE1 HIS A 45 -1.334 -5.807 9.637 1.00 10.00 C ATOM 662 NE2 HIS A 45 -0.608 -5.368 8.597 1.00 10.00 N ATOM 0 H HIS A 45 -1.164 -0.757 8.589 1.00 10.00 H new ATOM 0 HA HIS A 45 -3.361 -2.300 7.638 1.00 10.00 H new ATOM 0 HB2 HIS A 45 -1.992 -1.796 10.278 1.00 10.00 H new ATOM 0 HB3 HIS A 45 -3.527 -2.641 10.246 1.00 10.00 H new ATOM 0 HD1 HIS A 45 -2.771 -4.945 10.914 1.00 10.00 H new ATOM 0 HD2 HIS A 45 -0.575 -3.344 7.683 1.00 10.00 H new ATOM 0 HE1 HIS A 45 -1.283 -6.812 10.029 1.00 10.00 H new ATOM 670 N LYS A 46 -4.007 0.534 9.153 1.00 10.00 N ATOM 671 CA LYS A 46 -5.039 1.391 9.714 1.00 10.00 C ATOM 672 C LYS A 46 -5.809 2.025 8.565 1.00 10.00 C ATOM 673 O LYS A 46 -6.952 1.651 8.316 1.00 10.00 O ATOM 674 CB LYS A 46 -4.397 2.402 10.683 1.00 10.00 C ATOM 675 CG LYS A 46 -5.361 3.297 11.475 1.00 10.00 C ATOM 676 CD LYS A 46 -5.959 4.418 10.621 1.00 10.00 C ATOM 677 CE LYS A 46 -6.653 5.496 11.461 1.00 10.00 C ATOM 678 NZ LYS A 46 -7.305 6.498 10.593 1.00 10.00 N ATOM 0 H LYS A 46 -3.093 0.981 9.078 1.00 10.00 H new ATOM 0 HA LYS A 46 -5.760 0.829 10.309 1.00 10.00 H new ATOM 0 HB2 LYS A 46 -3.782 1.850 11.394 1.00 10.00 H new ATOM 0 HB3 LYS A 46 -3.726 3.044 10.112 1.00 10.00 H new ATOM 0 HG2 LYS A 46 -6.167 2.686 11.882 1.00 10.00 H new ATOM 0 HG3 LYS A 46 -4.832 3.733 12.323 1.00 10.00 H new ATOM 0 HD2 LYS A 46 -5.169 4.878 10.028 1.00 10.00 H new ATOM 0 HD3 LYS A 46 -6.677 3.992 9.920 1.00 10.00 H new ATOM 0 HE2 LYS A 46 -7.395 5.034 12.112 1.00 10.00 H new ATOM 0 HE3 LYS A 46 -5.924 5.986 12.106 1.00 10.00 H new ATOM 0 HZ1 LYS A 46 -8.193 6.813 11.033 1.00 10.00 H new ATOM 0 HZ2 LYS A 46 -6.672 7.314 10.468 1.00 10.00 H new ATOM 0 HZ3 LYS A 46 -7.509 6.074 9.666 1.00 10.00 H new ATOM 692 N ASP A 47 -5.178 2.979 7.877 1.00 10.00 N ATOM 693 CA ASP A 47 -5.765 3.692 6.753 1.00 10.00 C ATOM 694 C ASP A 47 -4.657 4.045 5.773 1.00 10.00 C ATOM 695 O ASP A 47 -4.288 5.207 5.616 1.00 10.00 O ATOM 696 CB ASP A 47 -6.578 4.930 7.174 1.00 10.00 C ATOM 697 CG ASP A 47 -8.013 4.622 7.588 1.00 10.00 C ATOM 698 OD1 ASP A 47 -8.698 3.883 6.846 1.00 10.00 O ATOM 699 OD2 ASP A 47 -8.408 5.172 8.642 1.00 10.00 O ATOM 0 H ASP A 47 -4.228 3.279 8.094 1.00 10.00 H new ATOM 0 HA ASP A 47 -6.490 3.036 6.271 1.00 10.00 H new ATOM 0 HB2 ASP A 47 -6.069 5.420 8.004 1.00 10.00 H new ATOM 0 HB3 ASP A 47 -6.594 5.639 6.346 1.00 10.00 H new ATOM 704 N ALA A 48 -4.154 3.022 5.086 1.00 10.00 N ATOM 705 CA ALA A 48 -3.406 3.206 3.860 1.00 10.00 C ATOM 706 C ALA A 48 -3.673 2.009 2.954 1.00 10.00 C ATOM 707 O ALA A 48 -4.599 2.039 2.147 1.00 10.00 O ATOM 708 CB ALA A 48 -1.924 3.468 4.146 1.00 10.00 C ATOM 0 H ALA A 48 -4.257 2.047 5.369 1.00 10.00 H new ATOM 0 HA ALA A 48 -3.738 4.099 3.331 1.00 10.00 H new ATOM 0 HB1 ALA A 48 -1.390 3.602 3.205 1.00 10.00 H new ATOM 0 HB2 ALA A 48 -1.824 4.369 4.751 1.00 10.00 H new ATOM 0 HB3 ALA A 48 -1.502 2.620 4.685 1.00 10.00 H new ATOM 714 N CYS A 49 -2.902 0.935 3.113 1.00 10.00 N ATOM 715 CA CYS A 49 -3.045 -0.245 2.276 1.00 10.00 C ATOM 716 C CYS A 49 -4.365 -0.945 2.616 1.00 10.00 C ATOM 717 O CYS A 49 -5.279 -1.061 1.797 1.00 10.00 O ATOM 718 CB CYS A 49 -1.860 -1.170 2.453 1.00 10.00 C ATOM 719 SG CYS A 49 -0.229 -0.356 2.562 1.00 10.00 S ATOM 0 H CYS A 49 -2.169 0.862 3.819 1.00 10.00 H new ATOM 0 HA CYS A 49 -3.068 0.049 1.227 1.00 10.00 H new ATOM 0 HB2 CYS A 49 -2.013 -1.758 3.358 1.00 10.00 H new ATOM 0 HB3 CYS A 49 -1.841 -1.870 1.618 1.00 10.00 H new ATOM 724 N LYS A 50 -4.497 -1.383 3.870 1.00 10.00 N ATOM 725 CA LYS A 50 -5.561 -2.270 4.313 1.00 10.00 C ATOM 726 C LYS A 50 -6.847 -1.494 4.621 1.00 10.00 C ATOM 727 O LYS A 50 -7.551 -1.822 5.581 1.00 10.00 O ATOM 728 CB LYS A 50 -5.065 -3.041 5.543 1.00 10.00 C ATOM 729 CG LYS A 50 -5.770 -4.395 5.705 1.00 10.00 C ATOM 730 CD LYS A 50 -5.673 -4.895 7.153 1.00 10.00 C ATOM 731 CE LYS A 50 -6.885 -4.477 8.005 1.00 10.00 C ATOM 732 NZ LYS A 50 -7.162 -3.024 7.971 1.00 10.00 N ATOM 0 H LYS A 50 -3.852 -1.123 4.616 1.00 10.00 H new ATOM 0 HA LYS A 50 -5.808 -2.971 3.516 1.00 10.00 H new ATOM 0 HB2 LYS A 50 -3.990 -3.201 5.459 1.00 10.00 H new ATOM 0 HB3 LYS A 50 -5.229 -2.439 6.437 1.00 10.00 H new ATOM 0 HG2 LYS A 50 -6.817 -4.300 5.418 1.00 10.00 H new ATOM 0 HG3 LYS A 50 -5.320 -5.126 5.033 1.00 10.00 H new ATOM 0 HD2 LYS A 50 -5.590 -5.982 7.154 1.00 10.00 H new ATOM 0 HD3 LYS A 50 -4.762 -4.506 7.608 1.00 10.00 H new ATOM 0 HE2 LYS A 50 -7.767 -5.014 7.655 1.00 10.00 H new ATOM 0 HE3 LYS A 50 -6.715 -4.782 9.038 1.00 10.00 H new ATOM 0 HZ1 LYS A 50 -7.863 -2.787 8.702 1.00 10.00 H new ATOM 0 HZ2 LYS A 50 -6.283 -2.499 8.151 1.00 10.00 H new ATOM 0 HZ3 LYS A 50 -7.535 -2.764 7.036 1.00 10.00 H new ATOM 746 N THR A 51 -7.158 -0.489 3.802 1.00 10.00 N ATOM 747 CA THR A 51 -8.413 0.247 3.834 1.00 10.00 C ATOM 748 C THR A 51 -8.895 0.377 2.389 1.00 10.00 C ATOM 749 O THR A 51 -9.993 -0.062 2.057 1.00 10.00 O ATOM 750 CB THR A 51 -8.277 1.565 4.626 1.00 10.00 C ATOM 751 OG1 THR A 51 -9.500 1.907 5.247 1.00 10.00 O ATOM 752 CG2 THR A 51 -7.796 2.773 3.811 1.00 10.00 C ATOM 0 H THR A 51 -6.521 -0.158 3.077 1.00 10.00 H new ATOM 0 HA THR A 51 -9.188 -0.282 4.388 1.00 10.00 H new ATOM 0 HB THR A 51 -7.500 1.352 5.360 1.00 10.00 H new ATOM 0 HG1 THR A 51 -9.323 2.459 6.037 1.00 10.00 H new ATOM 0 HG21 THR A 51 -7.734 3.648 4.459 1.00 10.00 H new ATOM 0 HG22 THR A 51 -6.812 2.561 3.392 1.00 10.00 H new ATOM 0 HG23 THR A 51 -8.500 2.970 3.002 1.00 10.00 H new ATOM 760 N CYS A 52 -8.027 0.878 1.507 1.00 10.00 N ATOM 761 CA CYS A 52 -8.284 0.979 0.079 1.00 10.00 C ATOM 762 C CYS A 52 -8.781 -0.346 -0.491 1.00 10.00 C ATOM 763 O CYS A 52 -9.790 -0.406 -1.196 1.00 10.00 O ATOM 764 CB CYS A 52 -7.006 1.363 -0.619 1.00 10.00 C ATOM 765 SG CYS A 52 -7.177 2.957 -1.454 1.00 10.00 S ATOM 0 H CYS A 52 -7.109 1.230 1.777 1.00 10.00 H new ATOM 0 HA CYS A 52 -9.056 1.732 -0.081 1.00 10.00 H new ATOM 0 HB2 CYS A 52 -6.193 1.413 0.105 1.00 10.00 H new ATOM 0 HB3 CYS A 52 -6.739 0.595 -1.345 1.00 10.00 H new ATOM 770 N HIS A 53 -8.037 -1.422 -0.226 1.00 10.00 N ATOM 771 CA HIS A 53 -8.292 -2.672 -0.915 1.00 10.00 C ATOM 772 C HIS A 53 -9.696 -3.214 -0.635 1.00 10.00 C ATOM 773 O HIS A 53 -10.219 -3.924 -1.487 1.00 10.00 O ATOM 774 CB HIS A 53 -7.234 -3.720 -0.573 1.00 10.00 C ATOM 775 CG HIS A 53 -5.824 -3.398 -0.995 1.00 10.00 C ATOM 776 ND1 HIS A 53 -4.726 -4.103 -0.572 1.00 10.00 N ATOM 777 CD2 HIS A 53 -5.401 -2.506 -1.950 1.00 10.00 C ATOM 778 CE1 HIS A 53 -3.671 -3.636 -1.256 1.00 10.00 C ATOM 779 NE2 HIS A 53 -4.026 -2.667 -2.109 1.00 10.00 N ATOM 0 H HIS A 53 -7.271 -1.447 0.447 1.00 10.00 H new ATOM 0 HA HIS A 53 -8.233 -2.457 -1.982 1.00 10.00 H new ATOM 0 HB2 HIS A 53 -7.242 -3.877 0.506 1.00 10.00 H new ATOM 0 HB3 HIS A 53 -7.524 -4.664 -1.035 1.00 10.00 H new ATOM 0 HD1 HIS A 53 -4.714 -4.843 0.130 1.00 10.00 H new ATOM 0 HD2 HIS A 53 -6.024 -1.804 -2.484 1.00 10.00 H new ATOM 0 HE1 HIS A 53 -2.660 -3.997 -1.134 1.00 10.00 H new ATOM 787 N LYS A 54 -10.294 -2.892 0.524 1.00 10.00 N ATOM 788 CA LYS A 54 -11.577 -3.435 0.979 1.00 10.00 C ATOM 789 C LYS A 54 -12.614 -3.500 -0.147 1.00 10.00 C ATOM 790 O LYS A 54 -13.238 -4.534 -0.364 1.00 10.00 O ATOM 791 CB LYS A 54 -12.124 -2.610 2.148 1.00 10.00 C ATOM 792 CG LYS A 54 -11.318 -2.887 3.423 1.00 10.00 C ATOM 793 CD LYS A 54 -11.488 -1.761 4.443 1.00 10.00 C ATOM 794 CE LYS A 54 -12.885 -1.646 5.063 1.00 10.00 C ATOM 795 NZ LYS A 54 -13.001 -0.413 5.872 1.00 10.00 N ATOM 0 H LYS A 54 -9.885 -2.230 1.184 1.00 10.00 H new ATOM 0 HA LYS A 54 -11.390 -4.456 1.312 1.00 10.00 H new ATOM 0 HB2 LYS A 54 -12.078 -1.548 1.905 1.00 10.00 H new ATOM 0 HB3 LYS A 54 -13.173 -2.854 2.314 1.00 10.00 H new ATOM 0 HG2 LYS A 54 -11.641 -3.831 3.862 1.00 10.00 H new ATOM 0 HG3 LYS A 54 -10.263 -2.997 3.172 1.00 10.00 H new ATOM 0 HD2 LYS A 54 -10.763 -1.906 5.244 1.00 10.00 H new ATOM 0 HD3 LYS A 54 -11.244 -0.815 3.960 1.00 10.00 H new ATOM 0 HE2 LYS A 54 -13.638 -1.642 4.275 1.00 10.00 H new ATOM 0 HE3 LYS A 54 -13.083 -2.517 5.688 1.00 10.00 H new ATOM 0 HZ1 LYS A 54 -13.955 -0.355 6.282 1.00 10.00 H new ATOM 0 HZ2 LYS A 54 -12.296 -0.432 6.636 1.00 10.00 H new ATOM 0 HZ3 LYS A 54 -12.834 0.416 5.267 1.00 10.00 H new ATOM 809 N SER A 55 -12.806 -2.379 -0.844 1.00 10.00 N ATOM 810 CA SER A 55 -13.822 -2.249 -1.881 1.00 10.00 C ATOM 811 C SER A 55 -13.343 -2.744 -3.251 1.00 10.00 C ATOM 812 O SER A 55 -14.130 -2.757 -4.193 1.00 10.00 O ATOM 813 CB SER A 55 -14.240 -0.779 -1.972 1.00 10.00 C ATOM 814 OG SER A 55 -14.504 -0.272 -0.675 1.00 10.00 O ATOM 0 H SER A 55 -12.256 -1.532 -0.701 1.00 10.00 H new ATOM 0 HA SER A 55 -14.668 -2.878 -1.604 1.00 10.00 H new ATOM 0 HB2 SER A 55 -13.451 -0.196 -2.446 1.00 10.00 H new ATOM 0 HB3 SER A 55 -15.127 -0.682 -2.598 1.00 10.00 H new ATOM 0 HG SER A 55 -14.769 0.669 -0.739 1.00 10.00 H new ATOM 820 N ASN A 56 -12.058 -3.088 -3.381 1.00 10.00 N ATOM 821 CA ASN A 56 -11.415 -3.423 -4.647 1.00 10.00 C ATOM 822 C ASN A 56 -11.256 -4.936 -4.789 1.00 10.00 C ATOM 823 O ASN A 56 -11.610 -5.495 -5.824 1.00 10.00 O ATOM 824 CB ASN A 56 -10.052 -2.725 -4.748 1.00 10.00 C ATOM 825 CG ASN A 56 -10.188 -1.224 -4.990 1.00 10.00 C ATOM 826 OD1 ASN A 56 -10.384 -0.797 -6.122 1.00 10.00 O ATOM 827 ND2 ASN A 56 -10.064 -0.389 -3.960 1.00 10.00 N ATOM 0 H ASN A 56 -11.423 -3.141 -2.585 1.00 10.00 H new ATOM 0 HA ASN A 56 -12.049 -3.072 -5.461 1.00 10.00 H new ATOM 0 HB2 ASN A 56 -9.491 -2.893 -3.829 1.00 10.00 H new ATOM 0 HB3 ASN A 56 -9.477 -3.171 -5.559 1.00 10.00 H new ATOM 0 HD21 ASN A 56 -10.132 0.618 -4.109 1.00 10.00 H new ATOM 0 HD22 ASN A 56 -9.901 -0.756 -3.022 1.00 10.00 H new ATOM 834 N ASN A 57 -10.714 -5.603 -3.766 1.00 10.00 N ATOM 835 CA ASN A 57 -10.541 -7.053 -3.739 1.00 10.00 C ATOM 836 C ASN A 57 -10.661 -7.497 -2.280 1.00 10.00 C ATOM 837 O ASN A 57 -10.608 -6.657 -1.387 1.00 10.00 O ATOM 838 CB ASN A 57 -9.186 -7.447 -4.360 1.00 10.00 C ATOM 839 CG ASN A 57 -9.044 -8.960 -4.556 1.00 10.00 C ATOM 840 OD1 ASN A 57 -10.018 -9.700 -4.444 1.00 10.00 O ATOM 841 ND2 ASN A 57 -7.846 -9.459 -4.833 1.00 10.00 N ATOM 0 H ASN A 57 -10.379 -5.140 -2.921 1.00 10.00 H new ATOM 0 HA ASN A 57 -11.304 -7.553 -4.335 1.00 10.00 H new ATOM 0 HB2 ASN A 57 -9.073 -6.948 -5.322 1.00 10.00 H new ATOM 0 HB3 ASN A 57 -8.380 -7.090 -3.719 1.00 10.00 H new ATOM 0 HD21 ASN A 57 -7.728 -10.465 -4.955 1.00 10.00 H new ATOM 0 HD22 ASN A 57 -7.043 -8.837 -4.924 1.00 10.00 H new ATOM 848 N GLY A 58 -10.830 -8.795 -2.019 1.00 10.00 N ATOM 849 CA GLY A 58 -11.060 -9.323 -0.683 1.00 10.00 C ATOM 850 C GLY A 58 -9.907 -10.191 -0.174 1.00 10.00 C ATOM 851 O GLY A 58 -10.104 -11.391 0.003 1.00 10.00 O ATOM 0 H GLY A 58 -10.810 -9.514 -2.742 1.00 10.00 H new ATOM 0 HA2 GLY A 58 -11.215 -8.494 0.007 1.00 10.00 H new ATOM 0 HA3 GLY A 58 -11.977 -9.912 -0.684 1.00 10.00 H new ATOM 855 N PRO A 59 -8.726 -9.625 0.129 1.00 10.00 N ATOM 856 CA PRO A 59 -7.769 -10.298 0.989 1.00 10.00 C ATOM 857 C PRO A 59 -8.397 -10.320 2.385 1.00 10.00 C ATOM 858 O PRO A 59 -8.621 -9.271 2.985 1.00 10.00 O ATOM 859 CB PRO A 59 -6.495 -9.455 0.914 1.00 10.00 C ATOM 860 CG PRO A 59 -7.014 -8.038 0.665 1.00 10.00 C ATOM 861 CD PRO A 59 -8.322 -8.247 -0.103 1.00 10.00 C ATOM 0 HA PRO A 59 -7.527 -11.324 0.712 1.00 10.00 H new ATOM 0 HB2 PRO A 59 -5.920 -9.515 1.838 1.00 10.00 H new ATOM 0 HB3 PRO A 59 -5.840 -9.789 0.109 1.00 10.00 H new ATOM 0 HG2 PRO A 59 -7.182 -7.505 1.601 1.00 10.00 H new ATOM 0 HG3 PRO A 59 -6.302 -7.449 0.087 1.00 10.00 H new ATOM 0 HD2 PRO A 59 -9.089 -7.555 0.244 1.00 10.00 H new ATOM 0 HD3 PRO A 59 -8.180 -8.059 -1.167 1.00 10.00 H new ATOM 869 N THR A 60 -8.765 -11.504 2.870 1.00 10.00 N ATOM 870 CA THR A 60 -9.648 -11.650 4.013 1.00 10.00 C ATOM 871 C THR A 60 -8.816 -11.550 5.280 1.00 10.00 C ATOM 872 O THR A 60 -9.048 -10.702 6.139 1.00 10.00 O ATOM 873 CB THR A 60 -10.320 -13.025 3.906 1.00 10.00 C ATOM 874 OG1 THR A 60 -9.339 -13.973 3.508 1.00 10.00 O ATOM 875 CG2 THR A 60 -11.453 -13.004 2.876 1.00 10.00 C ATOM 0 H THR A 60 -8.454 -12.391 2.475 1.00 10.00 H new ATOM 0 HA THR A 60 -10.412 -10.873 4.038 1.00 10.00 H new ATOM 0 HB THR A 60 -10.746 -13.291 4.874 1.00 10.00 H new ATOM 0 HG1 THR A 60 -9.751 -14.859 3.436 1.00 10.00 H new ATOM 0 HG21 THR A 60 -11.912 -13.991 2.820 1.00 10.00 H new ATOM 0 HG22 THR A 60 -12.203 -12.271 3.175 1.00 10.00 H new ATOM 0 HG23 THR A 60 -11.052 -12.735 1.899 1.00 10.00 H new ATOM 883 N LYS A 61 -7.860 -12.470 5.380 1.00 10.00 N ATOM 884 CA LYS A 61 -6.921 -12.554 6.475 1.00 10.00 C ATOM 885 C LYS A 61 -5.667 -11.767 6.084 1.00 10.00 C ATOM 886 O LYS A 61 -5.636 -10.552 6.266 1.00 10.00 O ATOM 887 CB LYS A 61 -6.700 -14.032 6.846 1.00 10.00 C ATOM 888 CG LYS A 61 -8.058 -14.707 7.105 1.00 10.00 C ATOM 889 CD LYS A 61 -7.907 -16.115 7.694 1.00 10.00 C ATOM 890 CE LYS A 61 -9.290 -16.783 7.775 1.00 10.00 C ATOM 891 NZ LYS A 61 -9.241 -18.113 8.418 1.00 10.00 N ATOM 0 H LYS A 61 -7.720 -13.195 4.676 1.00 10.00 H new ATOM 0 HA LYS A 61 -7.292 -12.094 7.391 1.00 10.00 H new ATOM 0 HB2 LYS A 61 -6.175 -14.545 6.040 1.00 10.00 H new ATOM 0 HB3 LYS A 61 -6.071 -14.105 7.733 1.00 10.00 H new ATOM 0 HG2 LYS A 61 -8.643 -14.091 7.788 1.00 10.00 H new ATOM 0 HG3 LYS A 61 -8.616 -14.765 6.171 1.00 10.00 H new ATOM 0 HD2 LYS A 61 -7.238 -16.711 7.074 1.00 10.00 H new ATOM 0 HD3 LYS A 61 -7.458 -16.061 8.686 1.00 10.00 H new ATOM 0 HE2 LYS A 61 -9.969 -16.138 8.333 1.00 10.00 H new ATOM 0 HE3 LYS A 61 -9.700 -16.884 6.770 1.00 10.00 H new ATOM 0 HZ1 LYS A 61 -10.198 -18.520 8.448 1.00 10.00 H new ATOM 0 HZ2 LYS A 61 -8.615 -18.739 7.873 1.00 10.00 H new ATOM 0 HZ3 LYS A 61 -8.876 -18.017 9.387 1.00 10.00 H new ATOM 905 N CYS A 62 -4.660 -12.441 5.522 1.00 10.00 N ATOM 906 CA CYS A 62 -3.344 -11.893 5.211 1.00 10.00 C ATOM 907 C CYS A 62 -2.947 -12.280 3.785 1.00 10.00 C ATOM 908 O CYS A 62 -3.813 -12.512 2.945 1.00 10.00 O ATOM 909 CB CYS A 62 -2.304 -12.361 6.212 1.00 10.00 C ATOM 910 SG CYS A 62 -2.865 -12.405 7.938 1.00 10.00 S ATOM 0 H CYS A 62 -4.747 -13.423 5.262 1.00 10.00 H new ATOM 0 HA CYS A 62 -3.394 -10.806 5.280 1.00 10.00 H new ATOM 0 HB2 CYS A 62 -1.972 -13.360 5.928 1.00 10.00 H new ATOM 0 HB3 CYS A 62 -1.436 -11.705 6.145 1.00 10.00 H new ATOM 915 N GLY A 63 -1.644 -12.326 3.488 1.00 10.00 N ATOM 916 CA GLY A 63 -1.119 -12.881 2.242 1.00 10.00 C ATOM 917 C GLY A 63 -1.164 -11.858 1.110 1.00 10.00 C ATOM 918 O GLY A 63 -0.226 -11.749 0.328 1.00 10.00 O ATOM 0 H GLY A 63 -0.919 -11.975 4.114 1.00 10.00 H new ATOM 0 HA2 GLY A 63 -0.092 -13.211 2.394 1.00 10.00 H new ATOM 0 HA3 GLY A 63 -1.698 -13.761 1.962 1.00 10.00 H new ATOM 922 N GLY A 64 -2.254 -11.086 1.055 1.00 10.00 N ATOM 923 CA GLY A 64 -2.498 -10.009 0.106 1.00 10.00 C ATOM 924 C GLY A 64 -1.253 -9.180 -0.216 1.00 10.00 C ATOM 925 O GLY A 64 -1.019 -8.834 -1.370 1.00 10.00 O ATOM 0 H GLY A 64 -3.028 -11.207 1.709 1.00 10.00 H new ATOM 0 HA2 GLY A 64 -2.891 -10.433 -0.818 1.00 10.00 H new ATOM 0 HA3 GLY A 64 -3.268 -9.351 0.507 1.00 10.00 H new ATOM 929 N CYS A 65 -0.486 -8.833 0.821 1.00 10.00 N ATOM 930 CA CYS A 65 0.633 -7.904 0.734 1.00 10.00 C ATOM 931 C CYS A 65 1.923 -8.595 1.176 1.00 10.00 C ATOM 932 O CYS A 65 2.895 -8.624 0.427 1.00 10.00 O ATOM 933 CB CYS A 65 0.327 -6.696 1.579 1.00 10.00 C ATOM 934 SG CYS A 65 -1.339 -6.061 1.207 1.00 10.00 S ATOM 0 H CYS A 65 -0.632 -9.200 1.761 1.00 10.00 H new ATOM 0 HA CYS A 65 0.777 -7.579 -0.296 1.00 10.00 H new ATOM 0 HB2 CYS A 65 0.395 -6.957 2.635 1.00 10.00 H new ATOM 0 HB3 CYS A 65 1.068 -5.919 1.394 1.00 10.00 H new ATOM 939 N HIS A 66 1.941 -9.149 2.396 1.00 10.00 N ATOM 940 CA HIS A 66 3.096 -9.880 2.902 1.00 10.00 C ATOM 941 C HIS A 66 3.276 -11.135 2.060 1.00 10.00 C ATOM 942 O HIS A 66 2.437 -12.029 2.149 1.00 10.00 O ATOM 943 CB HIS A 66 2.904 -10.302 4.366 1.00 10.00 C ATOM 944 CG HIS A 66 2.800 -9.156 5.320 1.00 10.00 C ATOM 945 ND1 HIS A 66 3.851 -8.472 5.876 1.00 10.00 N ATOM 946 CD2 HIS A 66 1.645 -8.619 5.806 1.00 10.00 C ATOM 947 CE1 HIS A 66 3.322 -7.522 6.671 1.00 10.00 C ATOM 948 NE2 HIS A 66 1.981 -7.576 6.656 1.00 10.00 N ATOM 0 H HIS A 66 1.160 -9.100 3.050 1.00 10.00 H new ATOM 0 HA HIS A 66 3.968 -9.228 2.844 1.00 10.00 H new ATOM 0 HB2 HIS A 66 2.002 -10.909 4.443 1.00 10.00 H new ATOM 0 HB3 HIS A 66 3.740 -10.935 4.664 1.00 10.00 H new ATOM 0 HD1 HIS A 66 4.843 -8.649 5.718 1.00 10.00 H new ATOM 0 HD2 HIS A 66 0.644 -8.948 5.570 1.00 10.00 H new ATOM 0 HE1 HIS A 66 3.900 -6.812 7.244 1.00 10.00 H new ATOM 956 N ILE A 67 4.362 -11.239 1.294 1.00 10.00 N ATOM 957 CA ILE A 67 4.623 -12.445 0.518 1.00 10.00 C ATOM 958 C ILE A 67 5.138 -13.538 1.467 1.00 10.00 C ATOM 959 O ILE A 67 6.330 -13.842 1.494 1.00 10.00 O ATOM 960 CB ILE A 67 5.569 -12.133 -0.660 1.00 10.00 C ATOM 961 CG1 ILE A 67 5.124 -10.900 -1.476 1.00 10.00 C ATOM 962 CG2 ILE A 67 5.698 -13.351 -1.588 1.00 10.00 C ATOM 963 CD1 ILE A 67 3.692 -10.968 -2.019 1.00 10.00 C ATOM 0 H ILE A 67 5.067 -10.509 1.196 1.00 10.00 H new ATOM 0 HA ILE A 67 3.709 -12.823 0.059 1.00 10.00 H new ATOM 0 HB ILE A 67 6.540 -11.900 -0.222 1.00 10.00 H new ATOM 0 HG12 ILE A 67 5.217 -10.014 -0.848 1.00 10.00 H new ATOM 0 HG13 ILE A 67 5.809 -10.770 -2.314 1.00 10.00 H new ATOM 0 HG21 ILE A 67 6.369 -13.111 -2.412 1.00 10.00 H new ATOM 0 HG22 ILE A 67 6.100 -14.195 -1.027 1.00 10.00 H new ATOM 0 HG23 ILE A 67 4.717 -13.613 -1.984 1.00 10.00 H new ATOM 0 HD11 ILE A 67 3.471 -10.058 -2.578 1.00 10.00 H new ATOM 0 HD12 ILE A 67 3.593 -11.831 -2.677 1.00 10.00 H new ATOM 0 HD13 ILE A 67 2.992 -11.063 -1.189 1.00 10.00 H new ATOM 975 N LYS A 68 4.239 -14.109 2.273 1.00 10.00 N ATOM 976 CA LYS A 68 4.493 -15.167 3.230 1.00 10.00 C ATOM 977 C LYS A 68 3.133 -15.754 3.609 1.00 10.00 C ATOM 978 O LYS A 68 2.138 -15.013 3.461 1.00 10.00 O ATOM 979 CB LYS A 68 5.203 -14.574 4.453 1.00 10.00 C ATOM 980 CG LYS A 68 5.432 -15.537 5.627 1.00 10.00 C ATOM 981 CD LYS A 68 6.536 -16.578 5.377 1.00 10.00 C ATOM 982 CE LYS A 68 6.119 -17.883 4.676 1.00 10.00 C ATOM 983 NZ LYS A 68 4.874 -18.458 5.221 1.00 10.00 N ATOM 984 OXT LYS A 68 3.118 -16.920 4.065 1.00 10.00 O ATOM 0 H LYS A 68 3.260 -13.822 2.268 1.00 10.00 H new ATOM 0 HA LYS A 68 5.134 -15.948 2.820 1.00 10.00 H new ATOM 0 HB2 LYS A 68 6.170 -14.184 4.134 1.00 10.00 H new ATOM 0 HB3 LYS A 68 4.620 -13.726 4.812 1.00 10.00 H new ATOM 0 HG2 LYS A 68 5.688 -14.958 6.514 1.00 10.00 H new ATOM 0 HG3 LYS A 68 4.499 -16.057 5.844 1.00 10.00 H new ATOM 0 HD2 LYS A 68 7.317 -16.107 4.780 1.00 10.00 H new ATOM 0 HD3 LYS A 68 6.982 -16.837 6.338 1.00 10.00 H new ATOM 0 HE2 LYS A 68 5.988 -17.691 3.611 1.00 10.00 H new ATOM 0 HE3 LYS A 68 6.922 -18.613 4.772 1.00 10.00 H new ATOM 0 HZ1 LYS A 68 4.925 -19.496 5.183 1.00 10.00 H new ATOM 0 HZ2 LYS A 68 4.754 -18.153 6.208 1.00 10.00 H new ATOM 0 HZ3 LYS A 68 4.064 -18.130 4.657 1.00 10.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A1030 4.711 7.324 -4.557 1.00 10.00 FE HETATM 1000 CHA HEC A1030 7.448 7.118 -2.463 1.00 10.00 C HETATM 1001 CHB HEC A1030 6.283 9.730 -6.365 1.00 10.00 C HETATM 1002 CHC HEC A1030 2.159 7.181 -6.789 1.00 10.00 C HETATM 1003 CHD HEC A1030 2.988 5.277 -2.401 1.00 10.00 C HETATM 1004 NA HEC A1030 6.511 8.233 -4.444 1.00 10.00 N HETATM 1005 C1A HEC A1030 7.486 7.982 -3.524 1.00 10.00 C HETATM 1006 C2A HEC A1030 8.612 8.837 -3.814 1.00 10.00 C HETATM 1007 C3A HEC A1030 8.268 9.598 -4.901 1.00 10.00 C HETATM 1008 C4A HEC A1030 6.936 9.198 -5.290 1.00 10.00 C HETATM 1009 CMA HEC A1030 9.142 10.624 -5.587 1.00 10.00 C HETATM 1010 CAA HEC A1030 9.931 8.883 -3.079 1.00 10.00 C HETATM 1011 CBA HEC A1030 10.929 7.839 -3.591 1.00 10.00 C HETATM 1012 CGA HEC A1030 12.249 7.889 -2.816 1.00 10.00 C HETATM 1013 O1A HEC A1030 12.172 8.047 -1.577 1.00 10.00 O HETATM 1014 O2A HEC A1030 13.305 7.778 -3.475 1.00 10.00 O HETATM 1015 NB HEC A1030 4.336 8.228 -6.282 1.00 10.00 N HETATM 1016 C1B HEC A1030 5.086 9.223 -6.819 1.00 10.00 C HETATM 1017 C2B HEC A1030 4.453 9.659 -8.040 1.00 10.00 C HETATM 1018 C3B HEC A1030 3.269 8.967 -8.151 1.00 10.00 C HETATM 1019 C4B HEC A1030 3.234 8.012 -7.061 1.00 10.00 C HETATM 1020 CMB HEC A1030 4.983 10.682 -9.022 1.00 10.00 C HETATM 1021 CAB HEC A1030 2.064 9.417 -8.955 1.00 10.00 C HETATM 1022 CBB HEC A1030 2.313 9.776 -10.425 1.00 10.00 C HETATM 1023 NC HEC A1030 2.930 6.408 -4.589 1.00 10.00 N HETATM 1024 C1C HEC A1030 2.043 6.484 -5.607 1.00 10.00 C HETATM 1025 C2C HEC A1030 0.856 5.750 -5.234 1.00 10.00 C HETATM 1026 C3C HEC A1030 1.056 5.266 -3.961 1.00 10.00 C HETATM 1027 C4C HEC A1030 2.398 5.653 -3.585 1.00 10.00 C HETATM 1028 CMC HEC A1030 -0.404 5.655 -6.061 1.00 10.00 C HETATM 1029 CAC HEC A1030 0.019 4.634 -3.039 1.00 10.00 C HETATM 1030 CBC HEC A1030 -0.438 3.227 -3.438 1.00 10.00 C HETATM 1031 ND HEC A1030 5.135 6.387 -2.792 1.00 10.00 N HETATM 1032 C1D HEC A1030 4.269 5.617 -2.087 1.00 10.00 C HETATM 1033 C2D HEC A1030 4.935 5.150 -0.894 1.00 10.00 C HETATM 1034 C3D HEC A1030 6.213 5.646 -0.940 1.00 10.00 C HETATM 1035 C4D HEC A1030 6.321 6.421 -2.147 1.00 10.00 C HETATM 1036 CMD HEC A1030 4.342 4.274 0.190 1.00 10.00 C HETATM 1037 CAD HEC A1030 7.213 5.663 0.185 1.00 10.00 C HETATM 1038 CBD HEC A1030 8.220 4.516 0.233 1.00 10.00 C HETATM 1039 CGD HEC A1030 9.216 4.785 1.362 1.00 10.00 C HETATM 1040 O1D HEC A1030 10.416 4.451 1.239 1.00 10.00 O HETATM 1041 O2D HEC A1030 8.824 5.453 2.349 1.00 10.00 O HETATM 0 HMD3 HEC A1030 3.480 4.775 0.632 1.00 10.00 H new HETATM 0 HMD2 HEC A1030 4.027 3.324 -0.242 1.00 10.00 H new HETATM 0 HMD1 HEC A1030 5.091 4.092 0.961 1.00 10.00 H new HETATM 0 HMC3 HEC A1030 -0.814 6.653 -6.216 1.00 10.00 H new HETATM 0 HMC2 HEC A1030 -0.173 5.204 -7.026 1.00 10.00 H new HETATM 0 HMC1 HEC A1030 -1.136 5.039 -5.539 1.00 10.00 H new HETATM 0 HMB3 HEC A1030 5.109 11.640 -8.517 1.00 10.00 H new HETATM 0 HMB2 HEC A1030 5.945 10.348 -9.412 1.00 10.00 H new HETATM 0 HMB1 HEC A1030 4.278 10.796 -9.845 1.00 10.00 H new HETATM 0 HMA3 HEC A1030 9.414 11.404 -4.876 1.00 10.00 H new HETATM 0 HMA2 HEC A1030 10.046 10.141 -5.960 1.00 10.00 H new HETATM 0 HMA1 HEC A1030 8.597 11.067 -6.421 1.00 10.00 H new HETATM 0 HBD2 HEC A1030 7.707 3.569 0.400 1.00 10.00 H new HETATM 0 HBD1 HEC A1030 8.743 4.432 -0.720 1.00 10.00 H new HETATM 0 HBC3 HEC A1030 -0.885 3.258 -4.432 1.00 10.00 H new HETATM 0 HBC2 HEC A1030 0.420 2.555 -3.446 1.00 10.00 H new HETATM 0 HBC1 HEC A1030 -1.175 2.866 -2.720 1.00 10.00 H new HETATM 0 HBB3 HEC A1030 3.030 10.595 -10.483 1.00 10.00 H new HETATM 0 HBB2 HEC A1030 2.711 8.907 -10.949 1.00 10.00 H new HETATM 0 HBB1 HEC A1030 1.375 10.081 -10.889 1.00 10.00 H new HETATM 0 HBA2 HEC A1030 10.492 6.844 -3.502 1.00 10.00 H new HETATM 0 HBA1 HEC A1030 11.122 8.009 -4.650 1.00 10.00 H new HETATM 0 HAD2 HEC A1030 7.768 6.599 0.131 1.00 10.00 H new HETATM 0 HAD1 HEC A1030 6.664 5.672 1.127 1.00 10.00 H new HETATM 0 HAA2 HEC A1030 10.366 9.877 -3.183 1.00 10.00 H new HETATM 0 HAA1 HEC A1030 9.756 8.721 -2.015 1.00 10.00 H new HETATM 0 HHD HEC A1030 2.411 4.687 -1.689 1.00 10.00 H new HETATM 0 HHC HEC A1030 1.375 7.075 -7.539 1.00 10.00 H new HETATM 0 HHB HEC A1030 6.724 10.584 -6.880 1.00 10.00 H new HETATM 0 HHA HEC A1030 8.343 6.984 -1.855 1.00 10.00 H new HETATM 0 H2D HEC A1030 8.923 4.919 3.165 1.00 10.00 H new HETATM 0 H2A HEC A1030 14.075 7.835 -2.871 1.00 10.00 H new HETATM 1074 FE HEC A1053 -2.835 -1.804 -3.401 1.00 10.00 FE HETATM 1075 CHA HEC A1053 -3.544 -4.337 -5.591 1.00 10.00 C HETATM 1076 CHB HEC A1053 -0.241 -3.624 -2.074 1.00 10.00 C HETATM 1077 CHC HEC A1053 -2.304 0.697 -1.169 1.00 10.00 C HETATM 1078 CHD HEC A1053 -5.589 -0.038 -4.654 1.00 10.00 C HETATM 1079 NA HEC A1053 -2.010 -3.596 -3.789 1.00 10.00 N HETATM 1080 C1A HEC A1053 -2.482 -4.473 -4.725 1.00 10.00 C HETATM 1081 C2A HEC A1053 -1.709 -5.688 -4.629 1.00 10.00 C HETATM 1082 C3A HEC A1053 -0.727 -5.477 -3.692 1.00 10.00 C HETATM 1083 C4A HEC A1053 -0.953 -4.164 -3.129 1.00 10.00 C HETATM 1084 CMA HEC A1053 0.377 -6.450 -3.347 1.00 10.00 C HETATM 1085 CAA HEC A1053 -2.121 -7.015 -5.229 1.00 10.00 C HETATM 1086 CBA HEC A1053 -3.336 -7.598 -4.486 1.00 10.00 C HETATM 1087 CGA HEC A1053 -4.202 -8.519 -5.350 1.00 10.00 C HETATM 1088 O1A HEC A1053 -5.445 -8.403 -5.233 1.00 10.00 O HETATM 1089 O2A HEC A1053 -3.616 -9.317 -6.113 1.00 10.00 O HETATM 1090 NB HEC A1053 -1.508 -1.504 -1.958 1.00 10.00 N HETATM 1091 C1B HEC A1053 -0.532 -2.375 -1.575 1.00 10.00 C HETATM 1092 C2B HEC A1053 0.143 -1.826 -0.427 1.00 10.00 C HETATM 1093 C3B HEC A1053 -0.410 -0.589 -0.184 1.00 10.00 C HETATM 1094 C4B HEC A1053 -1.478 -0.409 -1.148 1.00 10.00 C HETATM 1095 CMB HEC A1053 1.128 -2.584 0.438 1.00 10.00 C HETATM 1096 CAB HEC A1053 -0.007 0.379 0.916 1.00 10.00 C HETATM 1097 CBB HEC A1053 1.419 0.922 0.739 1.00 10.00 C HETATM 1098 NC HEC A1053 -3.768 -0.024 -2.998 1.00 10.00 N HETATM 1099 C1C HEC A1053 -3.356 0.832 -2.038 1.00 10.00 C HETATM 1100 C2C HEC A1053 -4.197 2.006 -2.076 1.00 10.00 C HETATM 1101 C3C HEC A1053 -5.199 1.760 -2.986 1.00 10.00 C HETATM 1102 C4C HEC A1053 -4.861 0.505 -3.627 1.00 10.00 C HETATM 1103 CMC HEC A1053 -3.992 3.268 -1.268 1.00 10.00 C HETATM 1104 CAC HEC A1053 -6.541 2.482 -3.086 1.00 10.00 C HETATM 1105 CBC HEC A1053 -6.556 3.718 -3.983 1.00 10.00 C HETATM 1106 ND HEC A1053 -4.277 -2.113 -4.846 1.00 10.00 N HETATM 1107 C1D HEC A1053 -5.270 -1.255 -5.202 1.00 10.00 C HETATM 1108 C2D HEC A1053 -6.005 -1.836 -6.300 1.00 10.00 C HETATM 1109 C3D HEC A1053 -5.458 -3.071 -6.544 1.00 10.00 C HETATM 1110 C4D HEC A1053 -4.348 -3.227 -5.628 1.00 10.00 C HETATM 1111 CMD HEC A1053 -7.112 -1.170 -7.086 1.00 10.00 C HETATM 1112 CAD HEC A1053 -5.916 -4.036 -7.621 1.00 10.00 C HETATM 1113 CBD HEC A1053 -5.325 -3.708 -8.999 1.00 10.00 C HETATM 1114 CGD HEC A1053 -5.996 -4.459 -10.157 1.00 10.00 C HETATM 1115 O1D HEC A1053 -7.177 -4.837 -10.012 1.00 10.00 O HETATM 1116 O2D HEC A1053 -5.348 -4.566 -11.226 1.00 10.00 O HETATM 0 HMD3 HEC A1053 -7.930 -0.910 -6.414 1.00 10.00 H new HETATM 0 HMD2 HEC A1053 -6.729 -0.265 -7.559 1.00 10.00 H new HETATM 0 HMD1 HEC A1053 -7.476 -1.854 -7.853 1.00 10.00 H new HETATM 0 HMC3 HEC A1053 -4.024 3.029 -0.205 1.00 10.00 H new HETATM 0 HMC2 HEC A1053 -3.023 3.703 -1.513 1.00 10.00 H new HETATM 0 HMC1 HEC A1053 -4.781 3.983 -1.503 1.00 10.00 H new HETATM 0 HMB3 HEC A1053 0.636 -3.454 0.873 1.00 10.00 H new HETATM 0 HMB2 HEC A1053 1.971 -2.911 -0.171 1.00 10.00 H new HETATM 0 HMB1 HEC A1053 1.488 -1.934 1.235 1.00 10.00 H new HETATM 0 HMA3 HEC A1053 -0.059 -7.382 -2.986 1.00 10.00 H new HETATM 0 HMA2 HEC A1053 0.976 -6.650 -4.235 1.00 10.00 H new HETATM 0 HMA1 HEC A1053 1.011 -6.021 -2.571 1.00 10.00 H new HETATM 0 HBD2 HEC A1053 -5.412 -2.636 -9.175 1.00 10.00 H new HETATM 0 HBD1 HEC A1053 -4.261 -3.945 -8.993 1.00 10.00 H new HETATM 0 HBC3 HEC A1053 -5.841 4.449 -3.607 1.00 10.00 H new HETATM 0 HBC2 HEC A1053 -6.283 3.433 -4.999 1.00 10.00 H new HETATM 0 HBC1 HEC A1053 -7.555 4.155 -3.984 1.00 10.00 H new HETATM 0 HBB3 HEC A1053 2.128 0.094 0.749 1.00 10.00 H new HETATM 0 HBB2 HEC A1053 1.492 1.450 -0.212 1.00 10.00 H new HETATM 0 HBB1 HEC A1053 1.651 1.608 1.554 1.00 10.00 H new HETATM 0 HBA2 HEC A1053 -2.986 -8.154 -3.616 1.00 10.00 H new HETATM 0 HBA1 HEC A1053 -3.951 -6.778 -4.115 1.00 10.00 H new HETATM 0 HAD2 HEC A1053 -5.631 -5.050 -7.340 1.00 10.00 H new HETATM 0 HAD1 HEC A1053 -7.004 -4.016 -7.683 1.00 10.00 H new HETATM 0 HAA2 HEC A1053 -2.363 -6.883 -6.283 1.00 10.00 H new HETATM 0 HAA1 HEC A1053 -1.288 -7.716 -5.179 1.00 10.00 H new HETATM 0 HHD HEC A1053 -6.445 0.512 -5.046 1.00 10.00 H new HETATM 0 HHC HEC A1053 -2.110 1.502 -0.460 1.00 10.00 H new HETATM 0 HHB HEC A1053 0.569 -4.201 -1.627 1.00 10.00 H new HETATM 0 HHA HEC A1053 -3.756 -5.153 -6.282 1.00 10.00 H new HETATM 0 H2D HEC A1053 -5.663 -5.350 -11.722 1.00 10.00 H new HETATM 0 H2A HEC A1053 -4.250 -9.997 -6.425 1.00 10.00 H new HETATM 1149 FE HEC A1066 0.712 -6.499 7.649 1.00 10.00 FE HETATM 1150 CHA HEC A1066 3.331 -4.636 8.821 1.00 10.00 C HETATM 1151 CHB HEC A1066 0.924 -8.583 10.345 1.00 10.00 C HETATM 1152 CHC HEC A1066 -1.902 -8.375 6.411 1.00 10.00 C HETATM 1153 CHD HEC A1066 0.625 -4.544 4.766 1.00 10.00 C HETATM 1154 NA HEC A1066 1.856 -6.567 9.277 1.00 10.00 N HETATM 1155 C1A HEC A1066 2.852 -5.679 9.575 1.00 10.00 C HETATM 1156 C2A HEC A1066 3.444 -6.088 10.828 1.00 10.00 C HETATM 1157 C3A HEC A1066 2.710 -7.143 11.298 1.00 10.00 C HETATM 1158 C4A HEC A1066 1.760 -7.492 10.268 1.00 10.00 C HETATM 1159 CMA HEC A1066 2.912 -7.795 12.648 1.00 10.00 C HETATM 1160 CAA HEC A1066 4.755 -5.624 11.418 1.00 10.00 C HETATM 1161 CBA HEC A1066 5.931 -6.456 10.889 1.00 10.00 C HETATM 1162 CGA HEC A1066 7.286 -6.028 11.455 1.00 10.00 C HETATM 1163 O1A HEC A1066 8.307 -6.330 10.796 1.00 10.00 O HETATM 1164 O2A HEC A1066 7.282 -5.431 12.558 1.00 10.00 O HETATM 1165 NB HEC A1066 -0.253 -8.192 8.224 1.00 10.00 N HETATM 1166 C1B HEC A1066 0.013 -8.877 9.359 1.00 10.00 C HETATM 1167 C2B HEC A1066 -0.900 -9.988 9.455 1.00 10.00 C HETATM 1168 C3B HEC A1066 -1.775 -9.884 8.400 1.00 10.00 C HETATM 1169 C4B HEC A1066 -1.312 -8.772 7.589 1.00 10.00 C HETATM 1170 CMB HEC A1066 -0.927 -11.012 10.566 1.00 10.00 C HETATM 1171 CAB HEC A1066 -3.090 -10.638 8.253 1.00 10.00 C HETATM 1172 CBB HEC A1066 -4.044 -10.457 9.439 1.00 10.00 C HETATM 1173 NC HEC A1066 -0.459 -6.429 5.970 1.00 10.00 N HETATM 1174 C1C HEC A1066 -1.475 -7.282 5.699 1.00 10.00 C HETATM 1175 C2C HEC A1066 -2.037 -6.947 4.416 1.00 10.00 C HETATM 1176 C3C HEC A1066 -1.383 -5.821 3.967 1.00 10.00 C HETATM 1177 C4C HEC A1066 -0.326 -5.541 4.929 1.00 10.00 C HETATM 1178 CMC HEC A1066 -3.055 -7.797 3.682 1.00 10.00 C HETATM 1179 CAC HEC A1066 -1.681 -5.059 2.679 1.00 10.00 C HETATM 1180 CBC HEC A1066 -3.115 -4.531 2.587 1.00 10.00 C HETATM 1181 ND HEC A1066 1.768 -4.877 6.944 1.00 10.00 N HETATM 1182 C1D HEC A1066 1.585 -4.270 5.730 1.00 10.00 C HETATM 1183 C2D HEC A1066 2.597 -3.239 5.601 1.00 10.00 C HETATM 1184 C3D HEC A1066 3.399 -3.293 6.719 1.00 10.00 C HETATM 1185 C4D HEC A1066 2.826 -4.300 7.589 1.00 10.00 C HETATM 1186 CMD HEC A1066 2.795 -2.280 4.446 1.00 10.00 C HETATM 1187 CAD HEC A1066 4.632 -2.418 6.935 1.00 10.00 C HETATM 1188 CBD HEC A1066 5.874 -3.001 7.649 1.00 10.00 C HETATM 1189 CGD HEC A1066 6.163 -2.390 9.037 1.00 10.00 C HETATM 1190 O1D HEC A1066 6.489 -3.143 9.986 1.00 10.00 O HETATM 1191 O2D HEC A1066 5.998 -1.162 9.194 1.00 10.00 O HETATM 0 HMD3 HEC A1066 2.987 -2.844 3.533 1.00 10.00 H new HETATM 0 HMD2 HEC A1066 1.897 -1.676 4.317 1.00 10.00 H new HETATM 0 HMD1 HEC A1066 3.643 -1.628 4.655 1.00 10.00 H new HETATM 0 HMC3 HEC A1066 -2.633 -8.783 3.486 1.00 10.00 H new HETATM 0 HMC2 HEC A1066 -3.951 -7.901 4.294 1.00 10.00 H new HETATM 0 HMC1 HEC A1066 -3.314 -7.319 2.737 1.00 10.00 H new HETATM 0 HMB3 HEC A1066 0.031 -11.529 10.607 1.00 10.00 H new HETATM 0 HMB2 HEC A1066 -1.111 -10.512 11.517 1.00 10.00 H new HETATM 0 HMB1 HEC A1066 -1.721 -11.734 10.376 1.00 10.00 H new HETATM 0 HMA3 HEC A1066 3.926 -8.190 12.713 1.00 10.00 H new HETATM 0 HMA2 HEC A1066 2.759 -7.057 13.435 1.00 10.00 H new HETATM 0 HMA1 HEC A1066 2.197 -8.609 12.770 1.00 10.00 H new HETATM 0 HBD2 HEC A1066 5.741 -4.077 7.761 1.00 10.00 H new HETATM 0 HBD1 HEC A1066 6.746 -2.852 7.012 1.00 10.00 H new HETATM 0 HBC3 HEC A1066 -3.814 -5.366 2.636 1.00 10.00 H new HETATM 0 HBC2 HEC A1066 -3.306 -3.849 3.416 1.00 10.00 H new HETATM 0 HBC1 HEC A1066 -3.248 -4.001 1.644 1.00 10.00 H new HETATM 0 HBB3 HEC A1066 -3.565 -10.818 10.349 1.00 10.00 H new HETATM 0 HBB2 HEC A1066 -4.288 -9.401 9.551 1.00 10.00 H new HETATM 0 HBB1 HEC A1066 -4.958 -11.024 9.261 1.00 10.00 H new HETATM 0 HBA2 HEC A1066 5.761 -7.505 11.130 1.00 10.00 H new HETATM 0 HBA1 HEC A1066 5.960 -6.379 9.802 1.00 10.00 H new HETATM 0 HAD2 HEC A1066 4.956 -2.065 5.956 1.00 10.00 H new HETATM 0 HAD1 HEC A1066 4.314 -1.542 7.500 1.00 10.00 H new HETATM 0 HAA2 HEC A1066 4.913 -4.573 11.177 1.00 10.00 H new HETATM 0 HAA1 HEC A1066 4.714 -5.699 12.505 1.00 10.00 H new HETATM 0 HHD HEC A1066 0.618 -3.955 3.849 1.00 10.00 H new HETATM 0 HHC HEC A1066 -2.743 -8.952 6.027 1.00 10.00 H new HETATM 0 HHB HEC A1066 0.987 -9.235 11.216 1.00 10.00 H new HETATM 0 HHA HEC A1066 4.154 -4.044 9.221 1.00 10.00 H new HETATM 0 H2D HEC A1066 6.719 -0.804 9.752 1.00 10.00 H new HETATM 0 H2A HEC A1066 8.204 -5.237 12.828 1.00 10.00 H new CONECT 257 999 CONECT 306 1074 CONECT 392 1021 CONECT 424 1029 CONECT 438 999 CONECT 662 1149 CONECT 719 1096 CONECT 765 1104 CONECT 779 1074 CONECT 910 1171 CONECT 934 1179 CONECT 948 1149 CONECT 999 257 438 1004 1015 CONECT 999 1023 1031 CONECT 1000 1005 1035 1042 CONECT 1001 1008 1016 1043 CONECT 1002 1019 1024 1044 CONECT 1003 1027 1032 1045 CONECT 1004 999 1005 1008 CONECT 1005 1000 1004 1006 CONECT 1006 1005 1007 1010 CONECT 1007 1006 1008 1009 CONECT 1008 1001 1004 1007 CONECT 1009 1007 1046 1047 1048 CONECT 1010 1006 1011 1049 1050 CONECT 1011 1010 1012 1051 1052 CONECT 1012 1011 1013 1014 CONECT 1013 1012 CONECT 1014 1012 CONECT 1015 999 1016 1019 CONECT 1016 1001 1015 1017 CONECT 1017 1016 1018 1020 CONECT 1018 1017 1019 1021 CONECT 1019 1002 1015 1018 CONECT 1020 1017 1053 1054 1055 CONECT 1021 392 1018 1022 1056 CONECT 1022 1021 1057 1058 1059 CONECT 1023 999 1024 1027 CONECT 1024 1002 1023 1025 CONECT 1025 1024 1026 1028 CONECT 1026 1025 1027 1029 CONECT 1027 1003 1023 1026 CONECT 1028 1025 1060 1061 1062 CONECT 1029 424 1026 1030 1063 CONECT 1030 1029 1064 1065 1066 CONECT 1031 999 1032 1035 CONECT 1032 1003 1031 1033 CONECT 1033 1032 1034 1036 CONECT 1034 1033 1035 1037 CONECT 1035 1000 1031 1034 CONECT 1036 1033 1067 1068 1069 CONECT 1037 1034 1038 1070 1071 CONECT 1038 1037 1039 1072 1073 CONECT 1039 1038 1040 1041 CONECT 1040 1039 CONECT 1041 1039 CONECT 1042 1000 CONECT 1043 1001 CONECT 1044 1002 CONECT 1045 1003 CONECT 1046 1009 CONECT 1047 1009 CONECT 1048 1009 CONECT 1049 1010 CONECT 1050 1010 CONECT 1051 1011 CONECT 1052 1011 CONECT 1053 1020 CONECT 1054 1020 CONECT 1055 1020 CONECT 1056 1021 CONECT 1057 1022 CONECT 1058 1022 CONECT 1059 1022 CONECT 1060 1028 CONECT 1061 1028 CONECT 1062 1028 CONECT 1063 1029 CONECT 1064 1030 CONECT 1065 1030 CONECT 1066 1030 CONECT 1067 1036 CONECT 1068 1036 CONECT 1069 1036 CONECT 1070 1037 CONECT 1071 1037 CONECT 1072 1038 CONECT 1073 1038 CONECT 1074 306 779 1079 1090 CONECT 1074 1098 1106 CONECT 1075 1080 1110 1117 CONECT 1076 1083 1091 1118 CONECT 1077 1094 1099 1119 CONECT 1078 1102 1107 1120 CONECT 1079 1074 1080 1083 CONECT 1080 1075 1079 1081 CONECT 1081 1080 1082 1085 CONECT 1082 1081 1083 1084 CONECT 1083 1076 1079 1082 CONECT 1084 1082 1121 1122 1123 CONECT 1085 1081 1086 1124 1125 CONECT 1086 1085 1087 1126 1127 CONECT 1087 1086 1088 1089 CONECT 1088 1087 CONECT 1089 1087 CONECT 1090 1074 1091 1094 CONECT 1091 1076 1090 1092 CONECT 1092 1091 1093 1095 CONECT 1093 1092 1094 1096 CONECT 1094 1077 1090 1093 CONECT 1095 1092 1128 1129 1130 CONECT 1096 719 1093 1097 1131 CONECT 1097 1096 1132 1133 1134 CONECT 1098 1074 1099 1102 CONECT 1099 1077 1098 1100 CONECT 1100 1099 1101 1103 CONECT 1101 1100 1102 1104 CONECT 1102 1078 1098 1101 CONECT 1103 1100 1135 1136 1137 CONECT 1104 765 1101 1105 1138 CONECT 1105 1104 1139 1140 1141 CONECT 1106 1074 1107 1110 CONECT 1107 1078 1106 1108 CONECT 1108 1107 1109 1111 CONECT 1109 1108 1110 1112 CONECT 1110 1075 1106 1109 CONECT 1111 1108 1142 1143 1144 CONECT 1112 1109 1113 1145 1146 CONECT 1113 1112 1114 1147 1148 CONECT 1114 1113 1115 1116 CONECT 1115 1114 CONECT 1116 1114 CONECT 1117 1075 CONECT 1118 1076 CONECT 1119 1077 CONECT 1120 1078 CONECT 1121 1084 CONECT 1122 1084 CONECT 1123 1084 CONECT 1124 1085 CONECT 1125 1085 CONECT 1126 1086 CONECT 1127 1086 CONECT 1128 1095 CONECT 1129 1095 CONECT 1130 1095 CONECT 1131 1096 CONECT 1132 1097 CONECT 1133 1097 CONECT 1134 1097 CONECT 1135 1103 CONECT 1136 1103 CONECT 1137 1103 CONECT 1138 1104 CONECT 1139 1105 CONECT 1140 1105 CONECT 1141 1105 CONECT 1142 1111 CONECT 1143 1111 CONECT 1144 1111 CONECT 1145 1112 CONECT 1146 1112 CONECT 1147 1113 CONECT 1148 1113 CONECT 1149 662 948 1154 1165 CONECT 1149 1173 1181 CONECT 1150 1155 1185 1192 CONECT 1151 1158 1166 1193 CONECT 1152 1169 1174 1194 CONECT 1153 1177 1182 1195 CONECT 1154 1149 1155 1158 CONECT 1155 1150 1154 1156 CONECT 1156 1155 1157 1160 CONECT 1157 1156 1158 1159 CONECT 1158 1151 1154 1157 CONECT 1159 1157 1196 1197 1198 CONECT 1160 1156 1161 1199 1200 CONECT 1161 1160 1162 1201 1202 CONECT 1162 1161 1163 1164 CONECT 1163 1162 CONECT 1164 1162 CONECT 1165 1149 1166 1169 CONECT 1166 1151 1165 1167 CONECT 1167 1166 1168 1170 CONECT 1168 1167 1169 1171 CONECT 1169 1152 1165 1168 CONECT 1170 1167 1203 1204 1205 CONECT 1171 910 1168 1172 1206 CONECT 1172 1171 1207 1208 1209 CONECT 1173 1149 1174 1177 CONECT 1174 1152 1173 1175 CONECT 1175 1174 1176 1178 CONECT 1176 1175 1177 1179 CONECT 1177 1153 1173 1176 CONECT 1178 1175 1210 1211 1212 CONECT 1179 934 1176 1180 1213 CONECT 1180 1179 1214 1215 1216 CONECT 1181 1149 1182 1185 CONECT 1182 1153 1181 1183 CONECT 1183 1182 1184 1186 CONECT 1184 1183 1185 1187 CONECT 1185 1150 1181 1184 CONECT 1186 1183 1217 1218 1219 CONECT 1187 1184 1188 1220 1221 CONECT 1188 1187 1189 1222 1223 CONECT 1189 1188 1190 1191 CONECT 1190 1189 CONECT 1191 1189 CONECT 1192 1150 CONECT 1193 1151 CONECT 1194 1152 CONECT 1195 1153 CONECT 1196 1159 CONECT 1197 1159 CONECT 1198 1159 CONECT 1199 1160 CONECT 1200 1160 CONECT 1201 1161 CONECT 1202 1161 CONECT 1203 1170 CONECT 1204 1170 CONECT 1205 1170 CONECT 1206 1171 CONECT 1207 1172 CONECT 1208 1172 CONECT 1209 1172 CONECT 1210 1178 CONECT 1211 1178 CONECT 1212 1178 CONECT 1213 1179 CONECT 1214 1180 CONECT 1215 1180 CONECT 1216 1180 CONECT 1217 1186 CONECT 1218 1186 CONECT 1219 1186 CONECT 1220 1187 CONECT 1221 1187 CONECT 1222 1188 CONECT 1223 1188 END