USER MOD reduce.3.24.130724 H: found=0, std=0, add=633, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 635 hydrogens (32 hets) HEADER HEMOPROTEIN 20-FEB-98 1A56 TITLE PRIMARY SEQUENCE AND SOLUTION CONFORMATION OF TITLE 2 FERRICYTOCHROME C-552 FROM NITROSOMONAS EUROPAEA, NMR, TITLE 3 MEAN STRUCTURE REFINED WITH EXPLICIT HYDROGEN BOND TITLE 4 CONSTRAINTS COMPND MOL_ID: 1; COMPND 2 MOLECULE: FERRICYTOCHROME C-552; COMPND 3 CHAIN: A; COMPND 4 SYNONYM: C-551 SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: NITROSOMONAS EUROPAEA; SOURCE 3 ORGANISM_TAXID: 915 KEYWDS HEMOPROTEIN, CYTOCHROME, PROKARYOTIC ELECTRON TRANSPORT EXPDTA SOLUTION NMR AUTHOR R.TIMKOVICH,D.BERGMANN,D.M.ARCIERO,A.B.HOOPER REVDAT 3 24-FEB-09 1A56 1 VERSN REVDAT 2 18-NOV-98 1A56 1 HET COMPND REMARK TITLE REVDAT 2 2 1 DBREF JRNL EXPDTA HYDBND REVDAT 1 21-OCT-98 1A56 0 JRNL AUTH R.TIMKOVICH,D.BERGMANN,D.M.ARCIERO,A.B.HOOPER JRNL TITL PRIMARY SEQUENCE AND SOLUTION CONFORMATION OF JRNL TITL 2 FERROCYTOCHROME C-552 FROM NITROSOMONAS EUROPAEA. JRNL REF BIOPHYS.J. V. 75 1964 1998 JRNL REFN ISSN 0006-3495 JRNL PMID 9746537 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.851 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: SEE JOURNAL CITATION REMARK 4 REMARK 4 1A56 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY BNL. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 323 REMARK 210 PH : 6.9 REMARK 210 IONIC STRENGTH : 0.05 REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : WATER REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, TOCSY, COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : AM500 REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : FELIX, X-PLOR REMARK 210 METHOD USED : RESTRAINED DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 20 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : MINIMUM ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL 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 ASN A 8 -88.74 -99.01 REMARK 500 ASN A 9 -32.22 -160.90 REMARK 500 GLN A 15 -168.56 -79.71 REMARK 500 VAL A 21 -64.35 -93.15 REMARK 500 ALA A 33 41.16 -88.65 REMARK 500 LYS A 35 -99.44 -114.14 REMARK 500 ASP A 36 -131.24 -90.08 REMARK 500 ASP A 37 34.21 -87.63 REMARK 500 GLN A 56 -157.38 -80.11 REMARK 500 VAL A 63 -72.79 -65.76 REMARK 500 ASN A 64 -59.30 -154.49 REMARK 500 VAL A 65 -82.74 -160.04 REMARK 500 SER A 66 -121.42 -139.34 REMARK 500 ASP A 67 -83.69 -90.30 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 A 82 FE REMARK 620 N RES CSSEQI ATOM REMARK 620 1 HIS A 14 NE2 REMARK 620 2 MET A 59 SD 179.4 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 82 DBREF 1A56 A 1 81 UNP P95339 C552_NITEU 23 103 SEQRES 1 A 81 ASP ALA ASP LEU ALA LYS LYS ASN ASN CYS ILE ALA CYS SEQRES 2 A 81 HIS GLN VAL GLU THR LYS VAL VAL GLY PRO ALA LEU LYS SEQRES 3 A 81 ASP ILE ALA ALA LYS TYR ALA ASP LYS ASP ASP ALA ALA SEQRES 4 A 81 THR TYR LEU ALA GLY LYS ILE LYS GLY GLY SER SER GLY SEQRES 5 A 81 VAL TRP GLY GLN ILE PRO MET PRO PRO ASN VAL ASN VAL SEQRES 6 A 81 SER ASP ALA ASP ALA LYS ALA LEU ALA ASP TRP ILE LEU SEQRES 7 A 81 THR LEU LYS HET HEC A 82 75 HETNAM HEC HEME C FORMUL 2 HEC C34 H34 FE N4 O4 HELIX 1 1 ALA A 2 ASN A 8 1 7 HELIX 2 2 LEU A 25 TYR A 32 1 8 HELIX 3 3 ALA A 38 GLY A 48 1 11 HELIX 4 4 ALA A 68 THR A 79 1 12 LINK SG CYS A 10 CAB HEC A 82 1555 1555 1.82 LINK SG CYS A 13 CAC HEC A 82 1555 1555 1.81 LINK NE2 HIS A 14 FE HEC A 82 1555 1555 1.95 LINK FE HEC A 82 SD MET A 59 1555 1555 2.38 HYDBND N ALA A 5 H ALA 5 ASP A 1 1555 1555 HYDBND N LYS A 6 H LYA 6 ALA A 2 1555 1555 HYDBND N LYS A 7 H LYA 7 ASP A 3 1555 1555 HYDBND N ASN A 8 H ASA 8 LEU A 4 1555 1555 HYDBND N ASN A 9 H ASA 9 ALA A 5 1555 1555 HYDBND N CYS A 13 H CYA 1 ASN A 9 1555 1555 HYDBND N HIS A 14 H HIA 1 CYS A 10 1555 1555 HYDBND N ALA A 29 H ALA 2 LEU A 25 1555 1555 HYDBND N ALA A 30 H ALA 3 LYS A 26 1555 1555 HYDBND N LYS A 31 H LYA 3 ASP A 27 1555 1555 HYDBND N TYR A 32 H TYA 3 ILE A 28 1555 1555 HYDBND N ALA A 33 H ALA 3 ALA A 29 1555 1555 HYDBND N TYR A 41 H TYA 4 ASP A 37 1555 1555 HYDBND N LEU A 42 H LEA 4 ALA A 38 1555 1555 HYDBND N ALA A 43 H ALA 4 ALA A 39 1555 1555 HYDBND N GLY A 44 H GLA 4 THR A 40 1555 1555 HYDBND N LYS A 45 H LYA 4 TYR A 41 1555 1555 HYDBND N ILE A 46 H ILA 4 LEU A 42 1555 1555 HYDBND N LYS A 47 H LYA 4 ALA A 43 1555 1555 HYDBND N GLY A 48 H GLA 4 GLY A 44 1555 1555 HYDBND N GLY A 49 H GLA 4 LYS A 45 1555 1555 HYDBND N LYS A 71 H LYA 7 ASP A 67 1555 1555 HYDBND N ALA A 72 H ALA 7 ALA A 68 1555 1555 HYDBND N LEU A 73 H LEA 7 ASP A 69 1555 1555 HYDBND N ALA A 74 H ALA 7 ALA A 70 1555 1555 HYDBND N ASP A 75 H ASA 7 LYS A 71 1555 1555 HYDBND N TRP A 76 H TRA 7 ALA A 72 1555 1555 HYDBND N ILE A 77 H ILA 7 LEU A 73 1555 1555 HYDBND N LEU A 78 H LEA 7 ALA A 74 1555 1555 HYDBND N THR A 79 H THA 7 ASP A 75 1555 1555 HYDBND N LEU A 80 H LEA 8 TRP A 76 1555 1555 HYDBND N LYS A 81 H LYA 8 ILE A 77 1555 1555 SITE *** AC1 20 ASN A 9 CYS A 10 CYS A 13 HIS A 14 SITE *** AC1 20 VAL A 21 GLY A 22 PRO A 23 LYS A 45 SITE *** AC1 20 ILE A 46 SER A 50 SER A 51 VAL A 53 SITE *** AC1 20 TRP A 54 GLY A 55 GLN A 56 ILE A 57 SITE *** AC1 20 MET A 59 ASN A 62 VAL A 63 ASN A 64 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 14 HIS HE2 : A 14 HIS NE2 : A 82 HECFE :(H bumps) USER MOD NoAdj-H: A 82 HEC HAC : A 82 HEC CAC : A 13 CYS SG :(H bumps) USER MOD NoAdj-H: A 82 HEC HAB : A 82 HEC CAB : A 10 CYS SG :(H bumps) USER MOD NoAdj-H: A 82 HEC H2D : A 82 HEC O2D : A 82 HEC CGD :(short bond) USER MOD NoAdj-H: A 82 HEC H2A : A 82 HEC O2A : A 82 HEC CGA :(short bond) USER MOD Set 1.1: A 59 MET CE :methyl 149:sc= -1.96! (180deg=-4.31!) USER MOD Set 1.2: A 62 ASN : amide:sc= -1.77! C(o=-3.7!,f=-12!) USER MOD Set 2.1: A 15 GLN : amide:sc= -0.13 X(o=-0.091,f=0.038) USER MOD Set 2.2: A 18 THR OG1 : rot 180:sc= 0.0381 USER MOD Single : A 1 ASP N :NH3+ 164:sc= -0.465 (180deg=-1.01) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 165:sc=-0.00284 (180deg=-0.326) USER MOD Single : A 8 ASN : amide:sc= -6.1! C(o=-6.1!,f=-6.9!) USER MOD Single : A 9 ASN : amide:sc= -2.11! C(o=-2.1!,f=-3.7!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.187 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 137:sc= -1.28! (180deg=-3.34!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 118:sc= -0.252 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -0.797 X(o=-0.8,f=-0.85) USER MOD Single : A 64 ASN :FLIP amide:sc= -2.3! C(o=-3.9!,f=-2.3!) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 THR OG1 : rot 79:sc= 1.11 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 13.070 -4.816 0.868 1.00 2.70 N ATOM 2 CA ASP A 1 12.013 -3.876 0.396 1.00 1.92 C ATOM 3 C ASP A 1 11.119 -4.584 -0.620 1.00 1.76 C ATOM 4 O ASP A 1 10.147 -5.224 -0.268 1.00 2.52 O ATOM 5 CB ASP A 1 12.654 -2.650 -0.265 1.00 1.27 C ATOM 6 CG ASP A 1 14.065 -2.992 -0.752 1.00 2.02 C ATOM 7 OD1 ASP A 1 14.186 -3.467 -1.867 1.00 2.39 O ATOM 8 OD2 ASP A 1 15.001 -2.770 -0.001 1.00 2.76 O ATOM 0 H1 ASP A 1 13.827 -4.280 1.337 1.00 2.70 H new ATOM 0 H2 ASP A 1 12.657 -5.493 1.541 1.00 2.70 H new ATOM 0 H3 ASP A 1 13.464 -5.332 0.055 1.00 2.70 H new ATOM 0 HA ASP A 1 11.419 -3.553 1.251 1.00 1.92 H new ATOM 0 HB2 ASP A 1 12.042 -2.318 -1.104 1.00 1.27 H new ATOM 0 HB3 ASP A 1 12.696 -1.825 0.446 1.00 1.27 H new ATOM 15 N ALA A 2 11.438 -4.479 -1.880 1.00 1.17 N ATOM 16 CA ALA A 2 10.605 -5.150 -2.915 1.00 1.05 C ATOM 17 C ALA A 2 10.355 -6.597 -2.492 1.00 1.00 C ATOM 18 O ALA A 2 9.231 -7.015 -2.299 1.00 1.53 O ATOM 19 CB ALA A 2 11.344 -5.131 -4.255 1.00 1.20 C ATOM 0 H ALA A 2 12.239 -3.958 -2.237 1.00 1.17 H new ATOM 0 HA ALA A 2 9.654 -4.627 -3.019 1.00 1.05 H new ATOM 0 HB1 ALA A 2 10.735 -5.622 -5.014 1.00 1.20 H new ATOM 0 HB2 ALA A 2 11.532 -4.099 -4.552 1.00 1.20 H new ATOM 0 HB3 ALA A 2 12.293 -5.658 -4.155 1.00 1.20 H new ATOM 25 N ASP A 3 11.400 -7.360 -2.342 1.00 0.77 N ATOM 26 CA ASP A 3 11.248 -8.777 -1.930 1.00 0.77 C ATOM 27 C ASP A 3 10.450 -8.845 -0.636 1.00 0.70 C ATOM 28 O ASP A 3 9.817 -9.833 -0.349 1.00 0.79 O ATOM 29 CB ASP A 3 12.628 -9.391 -1.702 1.00 0.94 C ATOM 30 CG ASP A 3 12.814 -10.589 -2.634 1.00 1.14 C ATOM 31 OD1 ASP A 3 11.831 -11.258 -2.908 1.00 1.75 O ATOM 32 OD2 ASP A 3 13.934 -10.816 -3.058 1.00 1.64 O ATOM 0 H ASP A 3 12.363 -7.057 -2.490 1.00 0.77 H new ATOM 0 HA ASP A 3 10.726 -9.328 -2.712 1.00 0.77 H new ATOM 0 HB2 ASP A 3 13.404 -8.648 -1.888 1.00 0.94 H new ATOM 0 HB3 ASP A 3 12.731 -9.705 -0.663 1.00 0.94 H new ATOM 37 N LEU A 4 10.479 -7.804 0.148 1.00 0.62 N ATOM 38 CA LEU A 4 9.715 -7.815 1.426 1.00 0.61 C ATOM 39 C LEU A 4 8.219 -7.731 1.113 1.00 0.51 C ATOM 40 O LEU A 4 7.480 -8.675 1.314 1.00 0.60 O ATOM 41 CB LEU A 4 10.134 -6.619 2.284 1.00 0.68 C ATOM 42 CG LEU A 4 10.896 -7.121 3.514 1.00 0.80 C ATOM 43 CD1 LEU A 4 11.502 -5.932 4.265 1.00 0.90 C ATOM 44 CD2 LEU A 4 9.932 -7.865 4.440 1.00 0.90 C ATOM 0 H LEU A 4 10.998 -6.947 -0.041 1.00 0.62 H new ATOM 0 HA LEU A 4 9.923 -8.735 1.973 1.00 0.61 H new ATOM 0 HB2 LEU A 4 10.762 -5.943 1.704 1.00 0.68 H new ATOM 0 HB3 LEU A 4 9.255 -6.052 2.592 1.00 0.68 H new ATOM 0 HG LEU A 4 11.693 -7.793 3.196 1.00 0.80 H new ATOM 0 HD11 LEU A 4 12.044 -6.292 5.140 1.00 0.90 H new ATOM 0 HD12 LEU A 4 12.188 -5.398 3.608 1.00 0.90 H new ATOM 0 HD13 LEU A 4 10.706 -5.259 4.583 1.00 0.90 H new ATOM 0 HD21 LEU A 4 10.473 -8.223 5.316 1.00 0.90 H new ATOM 0 HD22 LEU A 4 9.136 -7.190 4.755 1.00 0.90 H new ATOM 0 HD23 LEU A 4 9.499 -8.713 3.909 1.00 0.90 H new ATOM 56 N ALA A 5 7.766 -6.616 0.606 1.00 0.40 N ATOM 57 CA ALA A 5 6.319 -6.498 0.269 1.00 0.33 C ATOM 58 C ALA A 5 5.927 -7.701 -0.593 1.00 0.32 C ATOM 59 O ALA A 5 4.918 -8.349 -0.360 1.00 0.43 O ATOM 60 CB ALA A 5 6.078 -5.201 -0.505 1.00 0.33 C ATOM 0 H ALA A 5 8.330 -5.789 0.412 1.00 0.40 H new ATOM 0 HA ALA A 5 5.718 -6.480 1.178 1.00 0.33 H new ATOM 0 HB1 ALA A 5 5.020 -5.115 -0.751 1.00 0.33 H new ATOM 0 HB2 ALA A 5 6.378 -4.351 0.107 1.00 0.33 H new ATOM 0 HB3 ALA A 5 6.664 -5.211 -1.424 1.00 0.33 H new ATOM 66 N LYS A 6 6.746 -8.017 -1.569 1.00 0.33 N ATOM 67 CA LYS A 6 6.477 -9.190 -2.439 1.00 0.40 C ATOM 68 C LYS A 6 6.492 -10.423 -1.559 1.00 0.46 C ATOM 69 O LYS A 6 5.658 -11.301 -1.661 1.00 0.55 O ATOM 70 CB LYS A 6 7.606 -9.308 -3.461 1.00 0.45 C ATOM 71 CG LYS A 6 7.030 -9.509 -4.864 1.00 0.53 C ATOM 72 CD LYS A 6 7.608 -10.779 -5.492 1.00 1.04 C ATOM 73 CE LYS A 6 7.789 -10.558 -6.997 1.00 1.75 C ATOM 74 NZ LYS A 6 8.908 -11.405 -7.500 1.00 2.42 N ATOM 0 H LYS A 6 7.597 -7.502 -1.796 1.00 0.33 H new ATOM 0 HA LYS A 6 5.520 -9.086 -2.951 1.00 0.40 H new ATOM 0 HB2 LYS A 6 8.222 -8.409 -3.438 1.00 0.45 H new ATOM 0 HB3 LYS A 6 8.254 -10.145 -3.203 1.00 0.45 H new ATOM 0 HG2 LYS A 6 5.944 -9.581 -4.813 1.00 0.53 H new ATOM 0 HG3 LYS A 6 7.263 -8.647 -5.488 1.00 0.53 H new ATOM 0 HD2 LYS A 6 8.564 -11.025 -5.031 1.00 1.04 H new ATOM 0 HD3 LYS A 6 6.942 -11.623 -5.314 1.00 1.04 H new ATOM 0 HE2 LYS A 6 6.868 -10.806 -7.524 1.00 1.75 H new ATOM 0 HE3 LYS A 6 7.998 -9.507 -7.197 1.00 1.75 H new ATOM 0 HZ1 LYS A 6 9.027 -11.252 -8.522 1.00 2.42 H new ATOM 0 HZ2 LYS A 6 9.787 -11.148 -7.007 1.00 2.42 H new ATOM 0 HZ3 LYS A 6 8.692 -12.407 -7.323 1.00 2.42 H new ATOM 88 N LYS A 7 7.445 -10.474 -0.678 1.00 0.47 N ATOM 89 CA LYS A 7 7.543 -11.633 0.249 1.00 0.58 C ATOM 90 C LYS A 7 6.190 -11.810 0.907 1.00 0.52 C ATOM 91 O LYS A 7 5.774 -12.904 1.234 1.00 0.61 O ATOM 92 CB LYS A 7 8.578 -11.354 1.342 1.00 0.72 C ATOM 93 CG LYS A 7 9.849 -12.164 1.076 1.00 0.90 C ATOM 94 CD LYS A 7 10.473 -12.584 2.408 1.00 1.54 C ATOM 95 CE LYS A 7 11.654 -13.519 2.143 1.00 1.78 C ATOM 96 NZ LYS A 7 12.717 -12.775 1.412 1.00 2.71 N ATOM 0 H LYS A 7 8.164 -9.761 -0.558 1.00 0.47 H new ATOM 0 HA LYS A 7 7.841 -12.523 -0.304 1.00 0.58 H new ATOM 0 HB2 LYS A 7 8.813 -10.290 1.369 1.00 0.72 H new ATOM 0 HB3 LYS A 7 8.168 -11.614 2.318 1.00 0.72 H new ATOM 0 HG2 LYS A 7 9.614 -13.045 0.479 1.00 0.90 H new ATOM 0 HG3 LYS A 7 10.559 -11.569 0.501 1.00 0.90 H new ATOM 0 HD2 LYS A 7 10.807 -11.705 2.959 1.00 1.54 H new ATOM 0 HD3 LYS A 7 9.730 -13.085 3.028 1.00 1.54 H new ATOM 0 HE2 LYS A 7 12.046 -13.904 3.084 1.00 1.78 H new ATOM 0 HE3 LYS A 7 11.328 -14.379 1.558 1.00 1.78 H new ATOM 0 HZ1 LYS A 7 13.607 -13.312 1.452 1.00 2.71 H new ATOM 0 HZ2 LYS A 7 12.433 -12.649 0.420 1.00 2.71 H new ATOM 0 HZ3 LYS A 7 12.855 -11.844 1.854 1.00 2.71 H new ATOM 110 N ASN A 8 5.506 -10.725 1.118 1.00 0.44 N ATOM 111 CA ASN A 8 4.186 -10.804 1.771 1.00 0.45 C ATOM 112 C ASN A 8 3.070 -10.753 0.730 1.00 0.40 C ATOM 113 O ASN A 8 2.599 -11.772 0.265 1.00 0.47 O ATOM 114 CB ASN A 8 4.034 -9.633 2.743 1.00 0.50 C ATOM 115 CG ASN A 8 4.353 -10.105 4.162 1.00 0.66 C ATOM 116 OD1 ASN A 8 3.494 -10.612 4.855 1.00 0.85 O ATOM 117 ND2 ASN A 8 5.563 -9.957 4.627 1.00 0.73 N ATOM 0 H ASN A 8 5.810 -9.785 0.863 1.00 0.44 H new ATOM 0 HA ASN A 8 4.114 -11.747 2.312 1.00 0.45 H new ATOM 0 HB2 ASN A 8 4.704 -8.821 2.459 1.00 0.50 H new ATOM 0 HB3 ASN A 8 3.019 -9.239 2.699 1.00 0.50 H new ATOM 0 HD21 ASN A 8 5.788 -10.267 5.572 1.00 0.73 H new ATOM 0 HD22 ASN A 8 6.284 -9.531 4.045 1.00 0.73 H new ATOM 124 N ASN A 9 2.614 -9.581 0.380 1.00 0.34 N ATOM 125 CA ASN A 9 1.492 -9.509 -0.612 1.00 0.35 C ATOM 126 C ASN A 9 1.375 -8.125 -1.273 1.00 0.29 C ATOM 127 O ASN A 9 0.935 -8.004 -2.413 1.00 0.35 O ATOM 128 CB ASN A 9 0.165 -9.832 0.085 1.00 0.46 C ATOM 129 CG ASN A 9 0.382 -10.078 1.583 1.00 0.47 C ATOM 130 OD1 ASN A 9 0.786 -9.189 2.305 1.00 0.54 O ATOM 131 ND2 ASN A 9 0.128 -11.257 2.081 1.00 0.64 N ATOM 0 H ASN A 9 2.958 -8.685 0.727 1.00 0.34 H new ATOM 0 HA ASN A 9 1.712 -10.238 -1.392 1.00 0.35 H new ATOM 0 HB2 ASN A 9 -0.534 -9.008 -0.055 1.00 0.46 H new ATOM 0 HB3 ASN A 9 -0.285 -10.713 -0.371 1.00 0.46 H new ATOM 0 HD21 ASN A 9 0.269 -11.431 3.076 1.00 0.64 H new ATOM 0 HD22 ASN A 9 -0.211 -12.004 1.475 1.00 0.64 H new ATOM 138 N CYS A 10 1.709 -7.074 -0.557 1.00 0.30 N ATOM 139 CA CYS A 10 1.557 -5.709 -1.135 1.00 0.29 C ATOM 140 C CYS A 10 2.037 -5.741 -2.576 1.00 0.33 C ATOM 141 O CYS A 10 1.309 -5.430 -3.498 1.00 0.63 O ATOM 142 CB CYS A 10 2.388 -4.681 -0.358 1.00 0.32 C ATOM 143 SG CYS A 10 2.024 -4.709 1.426 1.00 0.38 S ATOM 0 H CYS A 10 2.077 -7.107 0.394 1.00 0.30 H new ATOM 0 HA CYS A 10 0.508 -5.418 -1.076 1.00 0.29 H new ATOM 0 HB2 CYS A 10 3.448 -4.881 -0.514 1.00 0.32 H new ATOM 0 HB3 CYS A 10 2.190 -3.684 -0.752 1.00 0.32 H new ATOM 148 N ILE A 11 3.253 -6.142 -2.779 1.00 0.25 N ATOM 149 CA ILE A 11 3.774 -6.210 -4.163 1.00 0.27 C ATOM 150 C ILE A 11 2.995 -7.270 -4.941 1.00 0.29 C ATOM 151 O ILE A 11 2.863 -7.190 -6.146 1.00 0.36 O ATOM 152 CB ILE A 11 5.255 -6.552 -4.145 1.00 0.30 C ATOM 153 CG1 ILE A 11 6.054 -5.311 -3.749 1.00 0.43 C ATOM 154 CG2 ILE A 11 5.691 -7.003 -5.540 1.00 0.44 C ATOM 155 CD1 ILE A 11 5.866 -4.233 -4.815 1.00 1.40 C ATOM 0 H ILE A 11 3.907 -6.425 -2.049 1.00 0.25 H new ATOM 0 HA ILE A 11 3.649 -5.242 -4.648 1.00 0.27 H new ATOM 0 HB ILE A 11 5.435 -7.353 -3.428 1.00 0.30 H new ATOM 0 HG12 ILE A 11 5.720 -4.943 -2.779 1.00 0.43 H new ATOM 0 HG13 ILE A 11 7.110 -5.560 -3.649 1.00 0.43 H new ATOM 0 HG21 ILE A 11 6.753 -7.248 -5.528 1.00 0.44 H new ATOM 0 HG22 ILE A 11 5.119 -7.883 -5.833 1.00 0.44 H new ATOM 0 HG23 ILE A 11 5.513 -6.199 -6.255 1.00 0.44 H new ATOM 0 HD11 ILE A 11 6.434 -3.345 -4.538 1.00 1.40 H new ATOM 0 HD12 ILE A 11 6.221 -4.606 -5.776 1.00 1.40 H new ATOM 0 HD13 ILE A 11 4.809 -3.978 -4.893 1.00 1.40 H new ATOM 167 N ALA A 12 2.465 -8.254 -4.266 1.00 0.29 N ATOM 168 CA ALA A 12 1.687 -9.297 -4.985 1.00 0.36 C ATOM 169 C ALA A 12 0.726 -8.599 -5.943 1.00 0.34 C ATOM 170 O ALA A 12 0.632 -8.946 -7.104 1.00 0.45 O ATOM 171 CB ALA A 12 0.894 -10.145 -3.989 1.00 0.41 C ATOM 0 H ALA A 12 2.537 -8.379 -3.256 1.00 0.29 H new ATOM 0 HA ALA A 12 2.364 -9.952 -5.534 1.00 0.36 H new ATOM 0 HB1 ALA A 12 0.328 -10.905 -4.528 1.00 0.41 H new ATOM 0 HB2 ALA A 12 1.581 -10.628 -3.294 1.00 0.41 H new ATOM 0 HB3 ALA A 12 0.207 -9.507 -3.434 1.00 0.41 H new ATOM 177 N CYS A 13 0.020 -7.603 -5.473 1.00 0.24 N ATOM 178 CA CYS A 13 -0.920 -6.881 -6.391 1.00 0.25 C ATOM 179 C CYS A 13 -0.550 -5.390 -6.484 1.00 0.26 C ATOM 180 O CYS A 13 -1.300 -4.598 -7.020 1.00 0.44 O ATOM 181 CB CYS A 13 -2.362 -6.979 -5.890 1.00 0.25 C ATOM 182 SG CYS A 13 -2.763 -8.664 -5.341 1.00 0.31 S ATOM 0 H CYS A 13 0.049 -7.261 -4.513 1.00 0.24 H new ATOM 0 HA CYS A 13 -0.836 -7.352 -7.370 1.00 0.25 H new ATOM 0 HB2 CYS A 13 -2.510 -6.282 -5.065 1.00 0.25 H new ATOM 0 HB3 CYS A 13 -3.046 -6.682 -6.685 1.00 0.25 H new ATOM 187 N HIS A 14 0.592 -4.993 -5.986 1.00 0.23 N ATOM 188 CA HIS A 14 0.984 -3.558 -6.076 1.00 0.25 C ATOM 189 C HIS A 14 2.427 -3.474 -6.564 1.00 0.30 C ATOM 190 O HIS A 14 3.360 -3.622 -5.804 1.00 0.33 O ATOM 191 CB HIS A 14 0.923 -2.877 -4.708 1.00 0.24 C ATOM 192 CG HIS A 14 -0.495 -2.713 -4.221 1.00 0.23 C ATOM 193 ND1 HIS A 14 -1.332 -1.696 -4.691 1.00 0.26 N ATOM 194 CD2 HIS A 14 -1.194 -3.342 -3.218 1.00 0.22 C ATOM 195 CE1 HIS A 14 -2.470 -1.736 -3.962 1.00 0.26 C ATOM 196 NE2 HIS A 14 -2.417 -2.712 -3.063 1.00 0.24 N ATOM 0 H HIS A 14 1.268 -5.600 -5.522 1.00 0.23 H new ATOM 0 HA HIS A 14 0.294 -3.061 -6.758 1.00 0.25 H new ATOM 0 HB2 HIS A 14 1.489 -3.465 -3.985 1.00 0.24 H new ATOM 0 HB3 HIS A 14 1.401 -1.899 -4.768 1.00 0.24 H new ATOM 0 HD1 HIS A 14 -1.122 -1.043 -5.446 1.00 0.26 H new ATOM 0 HD2 HIS A 14 -0.846 -4.189 -2.645 1.00 0.22 H new ATOM 0 HE1 HIS A 14 -3.307 -1.066 -4.093 1.00 0.26 H new ATOM 204 N GLN A 15 2.621 -3.228 -7.815 1.00 0.37 N ATOM 205 CA GLN A 15 4.014 -3.134 -8.337 1.00 0.45 C ATOM 206 C GLN A 15 4.580 -1.753 -7.998 1.00 0.49 C ATOM 207 O GLN A 15 4.012 -1.019 -7.214 1.00 0.58 O ATOM 208 CB GLN A 15 4.011 -3.332 -9.854 1.00 0.51 C ATOM 209 CG GLN A 15 5.067 -4.371 -10.236 1.00 0.69 C ATOM 210 CD GLN A 15 4.438 -5.431 -11.143 1.00 1.19 C ATOM 211 OE1 GLN A 15 4.489 -6.608 -10.847 1.00 2.02 O ATOM 212 NE2 GLN A 15 3.843 -5.060 -12.244 1.00 1.68 N ATOM 0 H GLN A 15 1.884 -3.087 -8.506 1.00 0.37 H new ATOM 0 HA GLN A 15 4.631 -3.907 -7.880 1.00 0.45 H new ATOM 0 HB2 GLN A 15 3.026 -3.660 -10.186 1.00 0.51 H new ATOM 0 HB3 GLN A 15 4.218 -2.386 -10.355 1.00 0.51 H new ATOM 0 HG2 GLN A 15 5.899 -3.888 -10.747 1.00 0.69 H new ATOM 0 HG3 GLN A 15 5.473 -4.839 -9.339 1.00 0.69 H new ATOM 0 HE21 GLN A 15 3.800 -4.072 -12.492 1.00 1.68 H new ATOM 0 HE22 GLN A 15 3.421 -5.758 -12.856 1.00 1.68 H new ATOM 221 N VAL A 16 5.699 -1.395 -8.565 1.00 0.54 N ATOM 222 CA VAL A 16 6.296 -0.070 -8.254 1.00 0.64 C ATOM 223 C VAL A 16 5.776 0.983 -9.233 1.00 0.68 C ATOM 224 O VAL A 16 5.477 2.097 -8.855 1.00 0.79 O ATOM 225 CB VAL A 16 7.827 -0.137 -8.343 1.00 0.73 C ATOM 226 CG1 VAL A 16 8.424 0.234 -6.987 1.00 0.87 C ATOM 227 CG2 VAL A 16 8.299 -1.549 -8.711 1.00 0.75 C ATOM 0 H VAL A 16 6.224 -1.964 -9.229 1.00 0.54 H new ATOM 0 HA VAL A 16 6.010 0.206 -7.239 1.00 0.64 H new ATOM 0 HB VAL A 16 8.154 0.558 -9.116 1.00 0.73 H new ATOM 0 HG11 VAL A 16 9.512 0.188 -7.043 1.00 0.87 H new ATOM 0 HG12 VAL A 16 8.117 1.245 -6.718 1.00 0.87 H new ATOM 0 HG13 VAL A 16 8.070 -0.466 -6.230 1.00 0.87 H new ATOM 0 HG21 VAL A 16 9.387 -1.566 -8.767 1.00 0.75 H new ATOM 0 HG22 VAL A 16 7.964 -2.254 -7.951 1.00 0.75 H new ATOM 0 HG23 VAL A 16 7.882 -1.832 -9.677 1.00 0.75 H new ATOM 237 N GLU A 17 5.666 0.645 -10.486 1.00 0.69 N ATOM 238 CA GLU A 17 5.163 1.637 -11.477 1.00 0.84 C ATOM 239 C GLU A 17 3.923 1.072 -12.164 1.00 0.81 C ATOM 240 O GLU A 17 3.022 1.794 -12.542 1.00 0.99 O ATOM 241 CB GLU A 17 6.249 1.913 -12.519 1.00 0.98 C ATOM 242 CG GLU A 17 5.657 2.725 -13.672 1.00 1.17 C ATOM 243 CD GLU A 17 6.788 3.268 -14.547 1.00 1.26 C ATOM 244 OE1 GLU A 17 7.861 2.688 -14.522 1.00 1.60 O ATOM 245 OE2 GLU A 17 6.562 4.254 -15.229 1.00 1.96 O ATOM 0 H GLU A 17 5.901 -0.272 -10.867 1.00 0.69 H new ATOM 0 HA GLU A 17 4.908 2.568 -10.970 1.00 0.84 H new ATOM 0 HB2 GLU A 17 7.075 2.459 -12.063 1.00 0.98 H new ATOM 0 HB3 GLU A 17 6.656 0.973 -12.893 1.00 0.98 H new ATOM 0 HG2 GLU A 17 4.991 2.100 -14.267 1.00 1.17 H new ATOM 0 HG3 GLU A 17 5.058 3.548 -13.282 1.00 1.17 H new ATOM 252 N THR A 18 3.873 -0.219 -12.324 1.00 0.70 N ATOM 253 CA THR A 18 2.699 -0.848 -12.980 1.00 0.77 C ATOM 254 C THR A 18 1.804 -1.477 -11.913 1.00 0.65 C ATOM 255 O THR A 18 2.238 -1.757 -10.814 1.00 0.74 O ATOM 256 CB THR A 18 3.189 -1.933 -13.939 1.00 0.93 C ATOM 257 OG1 THR A 18 4.590 -2.107 -13.774 1.00 1.45 O ATOM 258 CG2 THR A 18 2.892 -1.514 -15.377 1.00 1.57 C ATOM 0 H THR A 18 4.601 -0.869 -12.026 1.00 0.70 H new ATOM 0 HA THR A 18 2.133 -0.097 -13.532 1.00 0.77 H new ATOM 0 HB THR A 18 2.677 -2.871 -13.723 1.00 0.93 H new ATOM 0 HG1 THR A 18 4.908 -2.803 -14.386 1.00 1.45 H new ATOM 0 HG21 THR A 18 3.241 -2.288 -16.061 1.00 1.57 H new ATOM 0 HG22 THR A 18 1.818 -1.378 -15.502 1.00 1.57 H new ATOM 0 HG23 THR A 18 3.405 -0.577 -15.596 1.00 1.57 H new ATOM 266 N LYS A 19 0.557 -1.700 -12.220 1.00 0.62 N ATOM 267 CA LYS A 19 -0.353 -2.309 -11.216 1.00 0.62 C ATOM 268 C LYS A 19 -1.045 -3.532 -11.822 1.00 0.58 C ATOM 269 O LYS A 19 -1.147 -3.666 -13.026 1.00 0.79 O ATOM 270 CB LYS A 19 -1.393 -1.272 -10.782 1.00 0.87 C ATOM 271 CG LYS A 19 -2.417 -1.040 -11.899 1.00 0.78 C ATOM 272 CD LYS A 19 -1.896 0.035 -12.856 1.00 1.38 C ATOM 273 CE LYS A 19 -3.076 0.707 -13.560 1.00 1.71 C ATOM 274 NZ LYS A 19 -2.940 2.188 -13.454 1.00 2.13 N ATOM 0 H LYS A 19 0.131 -1.487 -13.122 1.00 0.62 H new ATOM 0 HA LYS A 19 0.220 -2.627 -10.345 1.00 0.62 H new ATOM 0 HB2 LYS A 19 -1.901 -1.613 -9.880 1.00 0.87 H new ATOM 0 HB3 LYS A 19 -0.898 -0.333 -10.534 1.00 0.87 H new ATOM 0 HG2 LYS A 19 -2.596 -1.969 -12.441 1.00 0.78 H new ATOM 0 HG3 LYS A 19 -3.371 -0.731 -11.473 1.00 0.78 H new ATOM 0 HD2 LYS A 19 -1.317 0.777 -12.306 1.00 1.38 H new ATOM 0 HD3 LYS A 19 -1.226 -0.411 -13.591 1.00 1.38 H new ATOM 0 HE2 LYS A 19 -3.106 0.408 -14.608 1.00 1.71 H new ATOM 0 HE3 LYS A 19 -4.014 0.384 -13.109 1.00 1.71 H new ATOM 0 HZ1 LYS A 19 -3.742 2.645 -13.933 1.00 2.13 H new ATOM 0 HZ2 LYS A 19 -2.931 2.465 -12.452 1.00 2.13 H new ATOM 0 HZ3 LYS A 19 -2.052 2.488 -13.904 1.00 2.13 H new ATOM 288 N VAL A 20 -1.520 -4.425 -10.999 1.00 0.54 N ATOM 289 CA VAL A 20 -2.206 -5.639 -11.530 1.00 0.63 C ATOM 290 C VAL A 20 -3.656 -5.657 -11.045 1.00 0.58 C ATOM 291 O VAL A 20 -4.584 -5.606 -11.828 1.00 0.79 O ATOM 292 CB VAL A 20 -1.487 -6.906 -11.046 1.00 0.73 C ATOM 293 CG1 VAL A 20 -0.530 -7.393 -12.136 1.00 0.91 C ATOM 294 CG2 VAL A 20 -0.690 -6.606 -9.772 1.00 0.73 C ATOM 0 H VAL A 20 -1.464 -4.368 -9.982 1.00 0.54 H new ATOM 0 HA VAL A 20 -2.184 -5.613 -12.619 1.00 0.63 H new ATOM 0 HB VAL A 20 -2.228 -7.676 -10.831 1.00 0.73 H new ATOM 0 HG11 VAL A 20 -0.018 -8.293 -11.795 1.00 0.91 H new ATOM 0 HG12 VAL A 20 -1.094 -7.617 -13.041 1.00 0.91 H new ATOM 0 HG13 VAL A 20 0.204 -6.616 -12.349 1.00 0.91 H new ATOM 0 HG21 VAL A 20 -0.184 -7.512 -9.438 1.00 0.73 H new ATOM 0 HG22 VAL A 20 0.050 -5.833 -9.979 1.00 0.73 H new ATOM 0 HG23 VAL A 20 -1.368 -6.260 -8.992 1.00 0.73 H new ATOM 304 N VAL A 21 -3.859 -5.724 -9.760 1.00 0.49 N ATOM 305 CA VAL A 21 -5.249 -5.741 -9.224 1.00 0.48 C ATOM 306 C VAL A 21 -5.678 -4.311 -8.892 1.00 0.42 C ATOM 307 O VAL A 21 -6.588 -3.772 -9.488 1.00 0.52 O ATOM 308 CB VAL A 21 -5.298 -6.598 -7.958 1.00 0.55 C ATOM 309 CG1 VAL A 21 -6.750 -6.969 -7.648 1.00 0.58 C ATOM 310 CG2 VAL A 21 -4.483 -7.874 -8.175 1.00 0.63 C ATOM 0 H VAL A 21 -3.122 -5.768 -9.056 1.00 0.49 H new ATOM 0 HA VAL A 21 -5.924 -6.161 -9.969 1.00 0.48 H new ATOM 0 HB VAL A 21 -4.880 -6.036 -7.123 1.00 0.55 H new ATOM 0 HG11 VAL A 21 -6.785 -7.580 -6.746 1.00 0.58 H new ATOM 0 HG12 VAL A 21 -7.333 -6.061 -7.494 1.00 0.58 H new ATOM 0 HG13 VAL A 21 -7.168 -7.531 -8.483 1.00 0.58 H new ATOM 0 HG21 VAL A 21 -4.517 -8.485 -7.273 1.00 0.63 H new ATOM 0 HG22 VAL A 21 -4.902 -8.435 -9.010 1.00 0.63 H new ATOM 0 HG23 VAL A 21 -3.448 -7.612 -8.396 1.00 0.63 H new ATOM 320 N GLY A 22 -5.026 -3.690 -7.946 1.00 0.43 N ATOM 321 CA GLY A 22 -5.394 -2.294 -7.580 1.00 0.43 C ATOM 322 C GLY A 22 -4.414 -1.323 -8.230 1.00 0.41 C ATOM 323 O GLY A 22 -3.902 -1.578 -9.301 1.00 0.49 O ATOM 0 H GLY A 22 -4.255 -4.090 -7.412 1.00 0.43 H new ATOM 0 HA2 GLY A 22 -6.410 -2.076 -7.909 1.00 0.43 H new ATOM 0 HA3 GLY A 22 -5.377 -2.174 -6.497 1.00 0.43 H new ATOM 327 N PRO A 23 -4.177 -0.239 -7.543 1.00 0.36 N ATOM 328 CA PRO A 23 -3.251 0.805 -7.999 1.00 0.40 C ATOM 329 C PRO A 23 -1.806 0.385 -7.713 1.00 0.46 C ATOM 330 O PRO A 23 -1.550 -0.431 -6.850 1.00 0.85 O ATOM 331 CB PRO A 23 -3.631 2.014 -7.143 1.00 0.41 C ATOM 332 CG PRO A 23 -4.337 1.459 -5.886 1.00 0.40 C ATOM 333 CD PRO A 23 -4.819 0.048 -6.242 1.00 0.36 C ATOM 0 HA PRO A 23 -3.316 1.002 -9.069 1.00 0.40 H new ATOM 0 HB2 PRO A 23 -2.746 2.588 -6.869 1.00 0.41 H new ATOM 0 HB3 PRO A 23 -4.290 2.686 -7.693 1.00 0.41 H new ATOM 0 HG2 PRO A 23 -3.653 1.432 -5.038 1.00 0.40 H new ATOM 0 HG3 PRO A 23 -5.175 2.094 -5.600 1.00 0.40 H new ATOM 0 HD2 PRO A 23 -4.523 -0.677 -5.484 1.00 0.36 H new ATOM 0 HD3 PRO A 23 -5.906 0.006 -6.316 1.00 0.36 H new ATOM 341 N ALA A 24 -0.860 0.944 -8.414 1.00 0.49 N ATOM 342 CA ALA A 24 0.562 0.580 -8.156 1.00 0.53 C ATOM 343 C ALA A 24 0.992 1.207 -6.828 1.00 0.54 C ATOM 344 O ALA A 24 0.204 1.831 -6.146 1.00 0.68 O ATOM 345 CB ALA A 24 1.448 1.103 -9.290 1.00 0.65 C ATOM 0 H ALA A 24 -1.008 1.634 -9.151 1.00 0.49 H new ATOM 0 HA ALA A 24 0.665 -0.504 -8.106 1.00 0.53 H new ATOM 0 HB1 ALA A 24 2.486 0.833 -9.095 1.00 0.65 H new ATOM 0 HB2 ALA A 24 1.130 0.661 -10.234 1.00 0.65 H new ATOM 0 HB3 ALA A 24 1.360 2.188 -9.350 1.00 0.65 H new ATOM 351 N LEU A 25 2.227 1.042 -6.447 1.00 0.56 N ATOM 352 CA LEU A 25 2.686 1.625 -5.159 1.00 0.60 C ATOM 353 C LEU A 25 3.069 3.092 -5.357 1.00 0.69 C ATOM 354 O LEU A 25 2.542 3.976 -4.711 1.00 0.71 O ATOM 355 CB LEU A 25 3.902 0.844 -4.662 1.00 0.68 C ATOM 356 CG LEU A 25 3.467 -0.551 -4.214 1.00 0.59 C ATOM 357 CD1 LEU A 25 4.644 -1.263 -3.545 1.00 0.67 C ATOM 358 CD2 LEU A 25 2.313 -0.428 -3.216 1.00 0.54 C ATOM 0 H LEU A 25 2.936 0.530 -6.971 1.00 0.56 H new ATOM 0 HA LEU A 25 1.881 1.564 -4.427 1.00 0.60 H new ATOM 0 HB2 LEU A 25 4.646 0.767 -5.455 1.00 0.68 H new ATOM 0 HB3 LEU A 25 4.373 1.373 -3.833 1.00 0.68 H new ATOM 0 HG LEU A 25 3.140 -1.125 -5.081 1.00 0.59 H new ATOM 0 HD11 LEU A 25 4.334 -2.258 -3.226 1.00 0.67 H new ATOM 0 HD12 LEU A 25 5.467 -1.350 -4.254 1.00 0.67 H new ATOM 0 HD13 LEU A 25 4.971 -0.689 -2.678 1.00 0.67 H new ATOM 0 HD21 LEU A 25 2.002 -1.422 -2.896 1.00 0.54 H new ATOM 0 HD22 LEU A 25 2.641 0.146 -2.350 1.00 0.54 H new ATOM 0 HD23 LEU A 25 1.474 0.080 -3.691 1.00 0.54 H new ATOM 370 N LYS A 26 3.988 3.354 -6.240 1.00 0.78 N ATOM 371 CA LYS A 26 4.418 4.759 -6.478 1.00 0.88 C ATOM 372 C LYS A 26 3.194 5.674 -6.577 1.00 0.80 C ATOM 373 O LYS A 26 3.243 6.833 -6.207 1.00 0.86 O ATOM 374 CB LYS A 26 5.224 4.826 -7.781 1.00 0.99 C ATOM 375 CG LYS A 26 4.294 4.666 -8.989 1.00 0.93 C ATOM 376 CD LYS A 26 4.992 5.198 -10.243 1.00 1.06 C ATOM 377 CE LYS A 26 4.121 6.274 -10.893 1.00 1.55 C ATOM 378 NZ LYS A 26 4.943 7.069 -11.848 1.00 2.19 N ATOM 0 H LYS A 26 4.462 2.654 -6.810 1.00 0.78 H new ATOM 0 HA LYS A 26 5.038 5.093 -5.646 1.00 0.88 H new ATOM 0 HB2 LYS A 26 5.751 5.778 -7.842 1.00 0.99 H new ATOM 0 HB3 LYS A 26 5.981 4.042 -7.789 1.00 0.99 H new ATOM 0 HG2 LYS A 26 4.032 3.617 -9.123 1.00 0.93 H new ATOM 0 HG3 LYS A 26 3.364 5.208 -8.820 1.00 0.93 H new ATOM 0 HD2 LYS A 26 5.966 5.612 -9.982 1.00 1.06 H new ATOM 0 HD3 LYS A 26 5.169 4.384 -10.946 1.00 1.06 H new ATOM 0 HE2 LYS A 26 3.283 5.812 -11.415 1.00 1.55 H new ATOM 0 HE3 LYS A 26 3.700 6.927 -10.128 1.00 1.55 H new ATOM 0 HZ1 LYS A 26 4.351 7.801 -12.290 1.00 2.19 H new ATOM 0 HZ2 LYS A 26 5.728 7.521 -11.337 1.00 2.19 H new ATOM 0 HZ3 LYS A 26 5.324 6.441 -12.584 1.00 2.19 H new ATOM 392 N ASP A 27 2.096 5.169 -7.067 1.00 0.68 N ATOM 393 CA ASP A 27 0.883 6.018 -7.186 1.00 0.62 C ATOM 394 C ASP A 27 0.174 6.094 -5.837 1.00 0.59 C ATOM 395 O ASP A 27 0.035 7.154 -5.274 1.00 0.64 O ATOM 396 CB ASP A 27 -0.083 5.458 -8.238 1.00 0.57 C ATOM 397 CG ASP A 27 0.465 4.183 -8.881 1.00 0.61 C ATOM 398 OD1 ASP A 27 0.195 3.120 -8.352 1.00 1.28 O ATOM 399 OD2 ASP A 27 1.144 4.293 -9.888 1.00 1.25 O ATOM 0 H ASP A 27 1.988 4.207 -7.389 1.00 0.68 H new ATOM 0 HA ASP A 27 1.195 7.014 -7.499 1.00 0.62 H new ATOM 0 HB2 ASP A 27 -1.046 5.247 -7.773 1.00 0.57 H new ATOM 0 HB3 ASP A 27 -0.258 6.209 -9.009 1.00 0.57 H new ATOM 404 N ILE A 28 -0.272 4.984 -5.310 1.00 0.55 N ATOM 405 CA ILE A 28 -0.969 5.016 -3.991 1.00 0.56 C ATOM 406 C ILE A 28 -0.208 5.946 -3.045 1.00 0.67 C ATOM 407 O ILE A 28 -0.788 6.767 -2.358 1.00 0.73 O ATOM 408 CB ILE A 28 -1.008 3.606 -3.400 1.00 0.55 C ATOM 409 CG1 ILE A 28 -1.834 2.697 -4.313 1.00 0.50 C ATOM 410 CG2 ILE A 28 -1.650 3.652 -2.012 1.00 0.59 C ATOM 411 CD1 ILE A 28 -1.461 1.237 -4.054 1.00 0.61 C ATOM 0 H ILE A 28 -0.184 4.060 -5.734 1.00 0.55 H new ATOM 0 HA ILE A 28 -1.988 5.380 -4.122 1.00 0.56 H new ATOM 0 HB ILE A 28 0.007 3.217 -3.318 1.00 0.55 H new ATOM 0 HG12 ILE A 28 -2.898 2.849 -4.129 1.00 0.50 H new ATOM 0 HG13 ILE A 28 -1.651 2.950 -5.357 1.00 0.50 H new ATOM 0 HG21 ILE A 28 -1.678 2.647 -1.591 1.00 0.59 H new ATOM 0 HG22 ILE A 28 -1.065 4.302 -1.362 1.00 0.59 H new ATOM 0 HG23 ILE A 28 -2.665 4.040 -2.093 1.00 0.59 H new ATOM 0 HD11 ILE A 28 -2.050 0.590 -4.705 1.00 0.61 H new ATOM 0 HD12 ILE A 28 -0.401 1.090 -4.260 1.00 0.61 H new ATOM 0 HD13 ILE A 28 -1.666 0.988 -3.013 1.00 0.61 H new ATOM 423 N ALA A 29 1.090 5.828 -3.016 1.00 0.78 N ATOM 424 CA ALA A 29 1.899 6.706 -2.127 1.00 0.92 C ATOM 425 C ALA A 29 1.783 8.154 -2.605 1.00 0.99 C ATOM 426 O ALA A 29 1.370 9.028 -1.867 1.00 1.10 O ATOM 427 CB ALA A 29 3.364 6.268 -2.172 1.00 1.03 C ATOM 0 H ALA A 29 1.626 5.160 -3.571 1.00 0.78 H new ATOM 0 HA ALA A 29 1.531 6.629 -1.104 1.00 0.92 H new ATOM 0 HB1 ALA A 29 3.956 6.911 -1.521 1.00 1.03 H new ATOM 0 HB2 ALA A 29 3.446 5.235 -1.833 1.00 1.03 H new ATOM 0 HB3 ALA A 29 3.736 6.345 -3.194 1.00 1.03 H new ATOM 433 N ALA A 30 2.139 8.415 -3.837 1.00 0.99 N ATOM 434 CA ALA A 30 2.045 9.809 -4.360 1.00 1.08 C ATOM 435 C ALA A 30 0.577 10.239 -4.421 1.00 0.91 C ATOM 436 O ALA A 30 0.266 11.387 -4.670 1.00 0.92 O ATOM 437 CB ALA A 30 2.650 9.866 -5.765 1.00 1.19 C ATOM 0 H ALA A 30 2.490 7.724 -4.501 1.00 0.99 H new ATOM 0 HA ALA A 30 2.591 10.481 -3.698 1.00 1.08 H new ATOM 0 HB1 ALA A 30 2.582 10.884 -6.149 1.00 1.19 H new ATOM 0 HB2 ALA A 30 3.696 9.563 -5.723 1.00 1.19 H new ATOM 0 HB3 ALA A 30 2.103 9.192 -6.424 1.00 1.19 H new ATOM 443 N LYS A 31 -0.328 9.326 -4.197 1.00 0.82 N ATOM 444 CA LYS A 31 -1.766 9.668 -4.242 1.00 0.74 C ATOM 445 C LYS A 31 -2.185 10.251 -2.896 1.00 0.95 C ATOM 446 O LYS A 31 -2.816 11.287 -2.823 1.00 1.10 O ATOM 447 CB LYS A 31 -2.557 8.392 -4.522 1.00 0.60 C ATOM 448 CG LYS A 31 -3.351 8.551 -5.820 1.00 0.56 C ATOM 449 CD LYS A 31 -4.842 8.365 -5.533 1.00 0.62 C ATOM 450 CE LYS A 31 -5.575 8.037 -6.835 1.00 1.17 C ATOM 451 NZ LYS A 31 -6.496 9.156 -7.182 1.00 1.68 N ATOM 0 H LYS A 31 -0.124 8.350 -3.983 1.00 0.82 H new ATOM 0 HA LYS A 31 -1.959 10.402 -5.024 1.00 0.74 H new ATOM 0 HB2 LYS A 31 -1.879 7.542 -4.601 1.00 0.60 H new ATOM 0 HB3 LYS A 31 -3.234 8.183 -3.694 1.00 0.60 H new ATOM 0 HG2 LYS A 31 -3.173 9.537 -6.249 1.00 0.56 H new ATOM 0 HG3 LYS A 31 -3.017 7.818 -6.555 1.00 0.56 H new ATOM 0 HD2 LYS A 31 -4.987 7.563 -4.810 1.00 0.62 H new ATOM 0 HD3 LYS A 31 -5.254 9.272 -5.090 1.00 0.62 H new ATOM 0 HE2 LYS A 31 -4.857 7.880 -7.640 1.00 1.17 H new ATOM 0 HE3 LYS A 31 -6.137 7.110 -6.725 1.00 1.17 H new ATOM 0 HZ1 LYS A 31 -6.995 8.933 -8.067 1.00 1.68 H new ATOM 0 HZ2 LYS A 31 -7.189 9.285 -6.417 1.00 1.68 H new ATOM 0 HZ3 LYS A 31 -5.948 10.031 -7.304 1.00 1.68 H new ATOM 465 N TYR A 32 -1.842 9.589 -1.828 1.00 1.01 N ATOM 466 CA TYR A 32 -2.227 10.107 -0.483 1.00 1.26 C ATOM 467 C TYR A 32 -1.024 10.084 0.469 1.00 1.69 C ATOM 468 O TYR A 32 -0.949 10.864 1.393 1.00 2.10 O ATOM 469 CB TYR A 32 -3.341 9.233 0.097 1.00 0.96 C ATOM 470 CG TYR A 32 -4.536 9.251 -0.826 1.00 1.08 C ATOM 471 CD1 TYR A 32 -5.384 10.365 -0.853 1.00 1.72 C ATOM 472 CD2 TYR A 32 -4.797 8.152 -1.654 1.00 1.66 C ATOM 473 CE1 TYR A 32 -6.493 10.380 -1.707 1.00 1.97 C ATOM 474 CE2 TYR A 32 -5.906 8.167 -2.508 1.00 1.94 C ATOM 475 CZ TYR A 32 -6.754 9.281 -2.535 1.00 1.75 C ATOM 476 OH TYR A 32 -7.847 9.296 -3.377 1.00 2.18 O ATOM 0 H TYR A 32 -1.314 8.716 -1.825 1.00 1.01 H new ATOM 0 HA TYR A 32 -2.573 11.135 -0.591 1.00 1.26 H new ATOM 0 HB2 TYR A 32 -2.985 8.211 0.226 1.00 0.96 H new ATOM 0 HB3 TYR A 32 -3.626 9.598 1.084 1.00 0.96 H new ATOM 0 HD1 TYR A 32 -5.182 11.213 -0.215 1.00 1.72 H new ATOM 0 HD2 TYR A 32 -4.143 7.293 -1.634 1.00 1.66 H new ATOM 0 HE1 TYR A 32 -7.147 11.239 -1.727 1.00 1.97 H new ATOM 0 HE2 TYR A 32 -6.108 7.319 -3.146 1.00 1.94 H new ATOM 0 HH TYR A 32 -7.882 8.457 -3.883 1.00 2.18 H new ATOM 486 N ALA A 33 -0.086 9.199 0.255 1.00 1.80 N ATOM 487 CA ALA A 33 1.100 9.124 1.160 1.00 2.36 C ATOM 488 C ALA A 33 2.188 10.061 0.656 1.00 2.26 C ATOM 489 O ALA A 33 3.359 9.735 0.651 1.00 3.17 O ATOM 490 CB ALA A 33 1.635 7.697 1.173 1.00 2.74 C ATOM 0 H ALA A 33 -0.090 8.523 -0.509 1.00 1.80 H new ATOM 0 HA ALA A 33 0.805 9.417 2.167 1.00 2.36 H new ATOM 0 HB1 ALA A 33 2.501 7.639 1.833 1.00 2.74 H new ATOM 0 HB2 ALA A 33 0.859 7.021 1.532 1.00 2.74 H new ATOM 0 HB3 ALA A 33 1.928 7.409 0.163 1.00 2.74 H new ATOM 496 N ASP A 34 1.804 11.218 0.225 1.00 1.35 N ATOM 497 CA ASP A 34 2.802 12.192 -0.294 1.00 1.25 C ATOM 498 C ASP A 34 2.691 13.511 0.469 1.00 1.14 C ATOM 499 O ASP A 34 3.373 14.469 0.166 1.00 1.85 O ATOM 500 CB ASP A 34 2.518 12.453 -1.771 1.00 1.87 C ATOM 501 CG ASP A 34 3.795 12.932 -2.463 1.00 2.05 C ATOM 502 OD1 ASP A 34 4.028 14.129 -2.470 1.00 2.57 O ATOM 503 OD2 ASP A 34 4.518 12.093 -2.976 1.00 2.19 O ATOM 0 H ASP A 34 0.836 11.539 0.207 1.00 1.35 H new ATOM 0 HA ASP A 34 3.804 11.783 -0.165 1.00 1.25 H new ATOM 0 HB2 ASP A 34 2.154 11.543 -2.248 1.00 1.87 H new ATOM 0 HB3 ASP A 34 1.734 13.203 -1.874 1.00 1.87 H new ATOM 508 N LYS A 35 1.825 13.583 1.440 1.00 1.46 N ATOM 509 CA LYS A 35 1.671 14.862 2.188 1.00 2.64 C ATOM 510 C LYS A 35 2.118 14.711 3.649 1.00 2.82 C ATOM 511 O LYS A 35 3.291 14.788 3.958 1.00 3.22 O ATOM 512 CB LYS A 35 0.205 15.300 2.140 1.00 3.49 C ATOM 513 CG LYS A 35 -0.228 15.476 0.688 1.00 3.44 C ATOM 514 CD LYS A 35 0.361 16.772 0.129 1.00 4.42 C ATOM 515 CE LYS A 35 0.180 16.801 -1.390 1.00 4.74 C ATOM 516 NZ LYS A 35 1.503 16.622 -2.052 1.00 5.37 N ATOM 0 H LYS A 35 1.222 12.820 1.747 1.00 1.46 H new ATOM 0 HA LYS A 35 2.303 15.615 1.718 1.00 2.64 H new ATOM 0 HB2 LYS A 35 -0.424 14.557 2.630 1.00 3.49 H new ATOM 0 HB3 LYS A 35 0.076 16.235 2.685 1.00 3.49 H new ATOM 0 HG2 LYS A 35 0.107 14.626 0.093 1.00 3.44 H new ATOM 0 HG3 LYS A 35 -1.316 15.502 0.623 1.00 3.44 H new ATOM 0 HD2 LYS A 35 -0.132 17.633 0.581 1.00 4.42 H new ATOM 0 HD3 LYS A 35 1.419 16.842 0.381 1.00 4.42 H new ATOM 0 HE2 LYS A 35 -0.504 16.011 -1.701 1.00 4.74 H new ATOM 0 HE3 LYS A 35 -0.266 17.747 -1.696 1.00 4.74 H new ATOM 0 HZ1 LYS A 35 1.380 16.642 -3.085 1.00 5.37 H new ATOM 0 HZ2 LYS A 35 2.142 17.391 -1.765 1.00 5.37 H new ATOM 0 HZ3 LYS A 35 1.912 15.708 -1.769 1.00 5.37 H new ATOM 530 N ASP A 36 1.191 14.534 4.552 1.00 2.81 N ATOM 531 CA ASP A 36 1.558 14.421 5.997 1.00 2.96 C ATOM 532 C ASP A 36 1.821 12.956 6.380 1.00 1.92 C ATOM 533 O ASP A 36 2.554 12.255 5.711 1.00 1.93 O ATOM 534 CB ASP A 36 0.417 14.992 6.843 1.00 3.63 C ATOM 535 CG ASP A 36 0.949 15.382 8.223 1.00 4.48 C ATOM 536 OD1 ASP A 36 1.933 14.797 8.644 1.00 4.80 O ATOM 537 OD2 ASP A 36 0.364 16.260 8.836 1.00 5.04 O ATOM 0 H ASP A 36 0.193 14.462 4.353 1.00 2.81 H new ATOM 0 HA ASP A 36 2.473 14.984 6.181 1.00 2.96 H new ATOM 0 HB2 ASP A 36 -0.015 15.862 6.349 1.00 3.63 H new ATOM 0 HB3 ASP A 36 -0.379 14.254 6.944 1.00 3.63 H new ATOM 542 N ASP A 37 1.235 12.486 7.459 1.00 1.64 N ATOM 543 CA ASP A 37 1.459 11.075 7.884 1.00 1.16 C ATOM 544 C ASP A 37 0.445 10.170 7.188 1.00 1.09 C ATOM 545 O ASP A 37 -0.014 9.181 7.738 1.00 1.27 O ATOM 546 CB ASP A 37 1.282 10.964 9.402 1.00 2.00 C ATOM 547 CG ASP A 37 -0.020 11.652 9.814 1.00 2.79 C ATOM 548 OD1 ASP A 37 -0.081 12.867 9.719 1.00 3.28 O ATOM 549 OD2 ASP A 37 -0.933 10.953 10.220 1.00 3.36 O ATOM 0 H ASP A 37 0.611 13.024 8.061 1.00 1.64 H new ATOM 0 HA ASP A 37 2.469 10.769 7.613 1.00 1.16 H new ATOM 0 HB2 ASP A 37 1.263 9.916 9.701 1.00 2.00 H new ATOM 0 HB3 ASP A 37 2.127 11.426 9.912 1.00 2.00 H new ATOM 554 N ALA A 38 0.090 10.497 5.980 1.00 1.16 N ATOM 555 CA ALA A 38 -0.886 9.655 5.247 1.00 1.18 C ATOM 556 C ALA A 38 -0.448 8.194 5.338 1.00 0.94 C ATOM 557 O ALA A 38 -1.244 7.290 5.198 1.00 0.97 O ATOM 558 CB ALA A 38 -0.932 10.088 3.787 1.00 1.46 C ATOM 0 H ALA A 38 0.434 11.311 5.470 1.00 1.16 H new ATOM 0 HA ALA A 38 -1.878 9.768 5.685 1.00 1.18 H new ATOM 0 HB1 ALA A 38 -1.649 9.470 3.247 1.00 1.46 H new ATOM 0 HB2 ALA A 38 -1.236 11.133 3.727 1.00 1.46 H new ATOM 0 HB3 ALA A 38 0.056 9.971 3.342 1.00 1.46 H new ATOM 564 N ALA A 39 0.811 7.951 5.579 1.00 0.85 N ATOM 565 CA ALA A 39 1.279 6.544 5.689 1.00 0.88 C ATOM 566 C ALA A 39 0.438 5.835 6.747 1.00 0.86 C ATOM 567 O ALA A 39 -0.184 4.826 6.487 1.00 1.09 O ATOM 568 CB ALA A 39 2.750 6.526 6.103 1.00 1.00 C ATOM 0 H ALA A 39 1.531 8.663 5.704 1.00 0.85 H new ATOM 0 HA ALA A 39 1.175 6.037 4.730 1.00 0.88 H new ATOM 0 HB1 ALA A 39 3.093 5.494 6.184 1.00 1.00 H new ATOM 0 HB2 ALA A 39 3.345 7.049 5.354 1.00 1.00 H new ATOM 0 HB3 ALA A 39 2.863 7.022 7.067 1.00 1.00 H new ATOM 574 N THR A 40 0.404 6.370 7.937 1.00 0.84 N ATOM 575 CA THR A 40 -0.406 5.744 9.020 1.00 1.05 C ATOM 576 C THR A 40 -1.892 5.923 8.698 1.00 1.00 C ATOM 577 O THR A 40 -2.672 4.988 8.755 1.00 1.15 O ATOM 578 CB THR A 40 -0.086 6.423 10.354 1.00 1.31 C ATOM 579 OG1 THR A 40 0.521 7.684 10.108 1.00 1.57 O ATOM 580 CG2 THR A 40 0.870 5.543 11.161 1.00 1.68 C ATOM 0 H THR A 40 0.904 7.217 8.206 1.00 0.84 H new ATOM 0 HA THR A 40 -0.170 4.682 9.091 1.00 1.05 H new ATOM 0 HB THR A 40 -1.007 6.567 10.919 1.00 1.31 H new ATOM 0 HG1 THR A 40 0.725 8.121 10.961 1.00 1.57 H new ATOM 0 HG21 THR A 40 1.097 6.028 12.111 1.00 1.68 H new ATOM 0 HG22 THR A 40 0.403 4.576 11.350 1.00 1.68 H new ATOM 0 HG23 THR A 40 1.792 5.397 10.599 1.00 1.68 H new ATOM 588 N TYR A 41 -2.291 7.111 8.332 1.00 0.86 N ATOM 589 CA TYR A 41 -3.719 7.330 7.984 1.00 0.90 C ATOM 590 C TYR A 41 -4.119 6.259 7.005 1.00 0.82 C ATOM 591 O TYR A 41 -4.961 5.412 7.251 1.00 0.88 O ATOM 592 CB TYR A 41 -3.862 8.677 7.281 1.00 0.95 C ATOM 593 CG TYR A 41 -5.283 8.874 6.789 1.00 1.08 C ATOM 594 CD1 TYR A 41 -5.790 8.078 5.749 1.00 1.53 C ATOM 595 CD2 TYR A 41 -6.089 9.869 7.356 1.00 1.78 C ATOM 596 CE1 TYR A 41 -7.085 8.275 5.281 1.00 1.64 C ATOM 597 CE2 TYR A 41 -7.393 10.068 6.882 1.00 1.91 C ATOM 598 CZ TYR A 41 -7.890 9.271 5.843 1.00 1.43 C ATOM 599 OH TYR A 41 -9.174 9.468 5.376 1.00 1.63 O ATOM 0 H TYR A 41 -1.692 7.933 8.260 1.00 0.86 H new ATOM 0 HA TYR A 41 -4.335 7.306 8.883 1.00 0.90 H new ATOM 0 HB2 TYR A 41 -3.594 9.481 7.966 1.00 0.95 H new ATOM 0 HB3 TYR A 41 -3.170 8.730 6.441 1.00 0.95 H new ATOM 0 HD1 TYR A 41 -5.171 7.309 5.310 1.00 1.53 H new ATOM 0 HD2 TYR A 41 -5.706 10.483 8.158 1.00 1.78 H new ATOM 0 HE1 TYR A 41 -7.469 7.658 4.482 1.00 1.64 H new ATOM 0 HE2 TYR A 41 -8.015 10.836 7.318 1.00 1.91 H new ATOM 0 HH TYR A 41 -9.596 10.198 5.876 1.00 1.63 H new ATOM 609 N LEU A 42 -3.526 6.328 5.864 1.00 0.75 N ATOM 610 CA LEU A 42 -3.855 5.355 4.813 1.00 0.73 C ATOM 611 C LEU A 42 -3.681 3.973 5.383 1.00 0.75 C ATOM 612 O LEU A 42 -4.446 3.079 5.111 1.00 0.80 O ATOM 613 CB LEU A 42 -2.962 5.585 3.605 1.00 0.78 C ATOM 614 CG LEU A 42 -3.428 6.864 2.912 1.00 0.89 C ATOM 615 CD1 LEU A 42 -2.217 7.618 2.363 1.00 1.04 C ATOM 616 CD2 LEU A 42 -4.369 6.505 1.760 1.00 1.02 C ATOM 0 H LEU A 42 -2.822 7.022 5.612 1.00 0.75 H new ATOM 0 HA LEU A 42 -4.886 5.472 4.480 1.00 0.73 H new ATOM 0 HB2 LEU A 42 -1.920 5.676 3.913 1.00 0.78 H new ATOM 0 HB3 LEU A 42 -3.020 4.738 2.921 1.00 0.78 H new ATOM 0 HG LEU A 42 -3.954 7.494 3.629 1.00 0.89 H new ATOM 0 HD11 LEU A 42 -2.550 8.531 1.869 1.00 1.04 H new ATOM 0 HD12 LEU A 42 -1.545 7.874 3.183 1.00 1.04 H new ATOM 0 HD13 LEU A 42 -1.691 6.988 1.646 1.00 1.04 H new ATOM 0 HD21 LEU A 42 -4.702 7.417 1.265 1.00 1.02 H new ATOM 0 HD22 LEU A 42 -3.843 5.874 1.043 1.00 1.02 H new ATOM 0 HD23 LEU A 42 -5.233 5.968 2.150 1.00 1.02 H new ATOM 628 N ALA A 43 -2.718 3.812 6.226 1.00 0.80 N ATOM 629 CA ALA A 43 -2.534 2.492 6.875 1.00 0.96 C ATOM 630 C ALA A 43 -3.885 2.117 7.466 1.00 0.99 C ATOM 631 O ALA A 43 -4.255 0.956 7.546 1.00 1.14 O ATOM 632 CB ALA A 43 -1.488 2.583 7.990 1.00 1.12 C ATOM 0 H ALA A 43 -2.048 4.532 6.497 1.00 0.80 H new ATOM 0 HA ALA A 43 -2.186 1.749 6.158 1.00 0.96 H new ATOM 0 HB1 ALA A 43 -1.366 1.605 8.455 1.00 1.12 H new ATOM 0 HB2 ALA A 43 -0.536 2.906 7.570 1.00 1.12 H new ATOM 0 HB3 ALA A 43 -1.817 3.303 8.740 1.00 1.12 H new ATOM 638 N GLY A 44 -4.653 3.114 7.833 1.00 0.93 N ATOM 639 CA GLY A 44 -6.007 2.837 8.372 1.00 1.05 C ATOM 640 C GLY A 44 -6.867 2.410 7.195 1.00 0.97 C ATOM 641 O GLY A 44 -7.669 1.501 7.280 1.00 1.06 O ATOM 0 H GLY A 44 -4.397 4.100 7.781 1.00 0.93 H new ATOM 0 HA2 GLY A 44 -5.969 2.053 9.128 1.00 1.05 H new ATOM 0 HA3 GLY A 44 -6.421 3.724 8.852 1.00 1.05 H new ATOM 645 N LYS A 45 -6.672 3.056 6.079 1.00 0.88 N ATOM 646 CA LYS A 45 -7.443 2.686 4.861 1.00 0.89 C ATOM 647 C LYS A 45 -7.039 1.271 4.434 1.00 0.80 C ATOM 648 O LYS A 45 -7.858 0.482 4.004 1.00 0.84 O ATOM 649 CB LYS A 45 -7.125 3.672 3.734 1.00 0.99 C ATOM 650 CG LYS A 45 -7.880 4.981 3.971 1.00 1.23 C ATOM 651 CD LYS A 45 -8.235 5.616 2.625 1.00 1.48 C ATOM 652 CE LYS A 45 -9.749 5.811 2.536 1.00 1.88 C ATOM 653 NZ LYS A 45 -10.234 5.342 1.206 1.00 2.19 N ATOM 0 H LYS A 45 -6.012 3.824 5.959 1.00 0.88 H new ATOM 0 HA LYS A 45 -8.512 2.719 5.073 1.00 0.89 H new ATOM 0 HB2 LYS A 45 -6.052 3.861 3.694 1.00 0.99 H new ATOM 0 HB3 LYS A 45 -7.409 3.245 2.772 1.00 0.99 H new ATOM 0 HG2 LYS A 45 -8.786 4.791 4.546 1.00 1.23 H new ATOM 0 HG3 LYS A 45 -7.267 5.665 4.558 1.00 1.23 H new ATOM 0 HD2 LYS A 45 -7.727 6.575 2.518 1.00 1.48 H new ATOM 0 HD3 LYS A 45 -7.891 4.980 1.809 1.00 1.48 H new ATOM 0 HE2 LYS A 45 -10.245 5.256 3.332 1.00 1.88 H new ATOM 0 HE3 LYS A 45 -10.000 6.862 2.676 1.00 1.88 H new ATOM 0 HZ1 LYS A 45 -11.111 4.797 1.329 1.00 2.19 H new ATOM 0 HZ2 LYS A 45 -10.419 6.163 0.595 1.00 2.19 H new ATOM 0 HZ3 LYS A 45 -9.510 4.739 0.766 1.00 2.19 H new ATOM 667 N ILE A 46 -5.778 0.942 4.560 1.00 0.77 N ATOM 668 CA ILE A 46 -5.314 -0.417 4.177 1.00 0.75 C ATOM 669 C ILE A 46 -6.073 -1.451 5.000 1.00 0.66 C ATOM 670 O ILE A 46 -6.756 -2.304 4.468 1.00 0.82 O ATOM 671 CB ILE A 46 -3.818 -0.545 4.469 1.00 0.83 C ATOM 672 CG1 ILE A 46 -3.072 0.627 3.838 1.00 1.00 C ATOM 673 CG2 ILE A 46 -3.292 -1.852 3.879 1.00 0.97 C ATOM 674 CD1 ILE A 46 -1.571 0.456 4.058 1.00 1.77 C ATOM 0 H ILE A 46 -5.050 1.563 4.914 1.00 0.77 H new ATOM 0 HA ILE A 46 -5.494 -0.581 3.115 1.00 0.75 H new ATOM 0 HB ILE A 46 -3.660 -0.541 5.548 1.00 0.83 H new ATOM 0 HG12 ILE A 46 -3.290 0.678 2.771 1.00 1.00 H new ATOM 0 HG13 ILE A 46 -3.410 1.565 4.278 1.00 1.00 H new ATOM 0 HG21 ILE A 46 -2.226 -1.942 4.088 1.00 0.97 H new ATOM 0 HG22 ILE A 46 -3.822 -2.693 4.327 1.00 0.97 H new ATOM 0 HG23 ILE A 46 -3.452 -1.855 2.801 1.00 0.97 H new ATOM 0 HD11 ILE A 46 -1.039 1.294 3.607 1.00 1.77 H new ATOM 0 HD12 ILE A 46 -1.361 0.426 5.127 1.00 1.77 H new ATOM 0 HD13 ILE A 46 -1.239 -0.475 3.597 1.00 1.77 H new ATOM 686 N LYS A 47 -5.963 -1.383 6.299 1.00 0.62 N ATOM 687 CA LYS A 47 -6.687 -2.369 7.147 1.00 0.80 C ATOM 688 C LYS A 47 -8.188 -2.259 6.873 1.00 0.93 C ATOM 689 O LYS A 47 -8.919 -3.225 6.964 1.00 1.26 O ATOM 690 CB LYS A 47 -6.413 -2.079 8.624 1.00 0.91 C ATOM 691 CG LYS A 47 -6.621 -3.356 9.440 1.00 1.18 C ATOM 692 CD LYS A 47 -7.158 -2.995 10.826 1.00 1.30 C ATOM 693 CE LYS A 47 -8.059 -4.122 11.332 1.00 1.65 C ATOM 694 NZ LYS A 47 -7.759 -4.393 12.766 1.00 2.44 N ATOM 0 H LYS A 47 -5.408 -0.693 6.805 1.00 0.62 H new ATOM 0 HA LYS A 47 -6.343 -3.376 6.911 1.00 0.80 H new ATOM 0 HB2 LYS A 47 -5.394 -1.715 8.751 1.00 0.91 H new ATOM 0 HB3 LYS A 47 -7.079 -1.294 8.981 1.00 0.91 H new ATOM 0 HG2 LYS A 47 -7.320 -4.017 8.928 1.00 1.18 H new ATOM 0 HG3 LYS A 47 -5.680 -3.898 9.533 1.00 1.18 H new ATOM 0 HD2 LYS A 47 -6.331 -2.837 11.518 1.00 1.30 H new ATOM 0 HD3 LYS A 47 -7.717 -2.061 10.779 1.00 1.30 H new ATOM 0 HE2 LYS A 47 -9.107 -3.845 11.215 1.00 1.65 H new ATOM 0 HE3 LYS A 47 -7.900 -5.023 10.740 1.00 1.65 H new ATOM 0 HZ1 LYS A 47 -8.372 -5.160 13.110 1.00 2.44 H new ATOM 0 HZ2 LYS A 47 -6.763 -4.675 12.865 1.00 2.44 H new ATOM 0 HZ3 LYS A 47 -7.932 -3.534 13.325 1.00 2.44 H new ATOM 708 N GLY A 48 -8.653 -1.087 6.533 1.00 0.86 N ATOM 709 CA GLY A 48 -10.106 -0.915 6.249 1.00 1.08 C ATOM 710 C GLY A 48 -10.417 -1.432 4.843 1.00 0.95 C ATOM 711 O GLY A 48 -11.557 -1.671 4.497 1.00 1.12 O ATOM 0 H GLY A 48 -8.089 -0.242 6.440 1.00 0.86 H new ATOM 0 HA2 GLY A 48 -10.698 -1.457 6.986 1.00 1.08 H new ATOM 0 HA3 GLY A 48 -10.381 0.137 6.330 1.00 1.08 H new ATOM 715 N GLY A 49 -9.412 -1.606 4.028 1.00 0.78 N ATOM 716 CA GLY A 49 -9.649 -2.107 2.644 1.00 0.68 C ATOM 717 C GLY A 49 -10.269 -0.994 1.796 1.00 0.68 C ATOM 718 O GLY A 49 -10.586 0.071 2.288 1.00 0.81 O ATOM 0 H GLY A 49 -8.436 -1.423 4.261 1.00 0.78 H new ATOM 0 HA2 GLY A 49 -8.710 -2.437 2.200 1.00 0.68 H new ATOM 0 HA3 GLY A 49 -10.311 -2.972 2.668 1.00 0.68 H new ATOM 722 N SER A 50 -10.442 -1.233 0.525 1.00 0.62 N ATOM 723 CA SER A 50 -11.040 -0.190 -0.354 1.00 0.72 C ATOM 724 C SER A 50 -12.107 -0.824 -1.248 1.00 0.74 C ATOM 725 O SER A 50 -12.040 -1.992 -1.576 1.00 1.10 O ATOM 726 CB SER A 50 -9.950 0.427 -1.220 1.00 0.80 C ATOM 727 OG SER A 50 -9.988 1.842 -1.087 1.00 1.24 O ATOM 0 H SER A 50 -10.195 -2.105 0.058 1.00 0.62 H new ATOM 0 HA SER A 50 -11.498 0.585 0.261 1.00 0.72 H new ATOM 0 HB2 SER A 50 -8.973 0.048 -0.920 1.00 0.80 H new ATOM 0 HB3 SER A 50 -10.095 0.144 -2.263 1.00 0.80 H new ATOM 0 HG SER A 50 -9.140 2.158 -0.711 1.00 1.24 H new ATOM 733 N SER A 51 -13.092 -0.066 -1.645 1.00 0.67 N ATOM 734 CA SER A 51 -14.161 -0.633 -2.515 1.00 0.81 C ATOM 735 C SER A 51 -14.371 0.271 -3.732 1.00 0.89 C ATOM 736 O SER A 51 -14.440 -0.191 -4.854 1.00 1.10 O ATOM 737 CB SER A 51 -15.465 -0.729 -1.722 1.00 0.99 C ATOM 738 OG SER A 51 -15.644 -2.066 -1.274 1.00 1.72 O ATOM 0 H SER A 51 -13.203 0.919 -1.405 1.00 0.67 H new ATOM 0 HA SER A 51 -13.863 -1.626 -2.851 1.00 0.81 H new ATOM 0 HB2 SER A 51 -15.438 -0.049 -0.871 1.00 0.99 H new ATOM 0 HB3 SER A 51 -16.306 -0.426 -2.345 1.00 0.99 H new ATOM 0 HG SER A 51 -16.478 -2.131 -0.764 1.00 1.72 H new ATOM 744 N GLY A 52 -14.478 1.555 -3.523 1.00 0.93 N ATOM 745 CA GLY A 52 -14.688 2.479 -4.674 1.00 1.10 C ATOM 746 C GLY A 52 -13.774 3.698 -4.536 1.00 1.01 C ATOM 747 O GLY A 52 -14.069 4.764 -5.039 1.00 1.18 O ATOM 0 H GLY A 52 -14.429 2.003 -2.608 1.00 0.93 H new ATOM 0 HA2 GLY A 52 -14.479 1.961 -5.610 1.00 1.10 H new ATOM 0 HA3 GLY A 52 -15.730 2.797 -4.711 1.00 1.10 H new ATOM 751 N VAL A 53 -12.665 3.553 -3.864 1.00 0.84 N ATOM 752 CA VAL A 53 -11.738 4.708 -3.705 1.00 0.80 C ATOM 753 C VAL A 53 -10.825 4.794 -4.929 1.00 0.71 C ATOM 754 O VAL A 53 -10.310 5.843 -5.261 1.00 0.80 O ATOM 755 CB VAL A 53 -10.886 4.513 -2.450 1.00 0.73 C ATOM 756 CG1 VAL A 53 -10.097 5.792 -2.164 1.00 0.84 C ATOM 757 CG2 VAL A 53 -11.797 4.200 -1.261 1.00 0.87 C ATOM 0 H VAL A 53 -12.362 2.687 -3.419 1.00 0.84 H new ATOM 0 HA VAL A 53 -12.316 5.628 -3.611 1.00 0.80 H new ATOM 0 HB VAL A 53 -10.193 3.686 -2.606 1.00 0.73 H new ATOM 0 HG11 VAL A 53 -9.490 5.653 -1.269 1.00 0.84 H new ATOM 0 HG12 VAL A 53 -9.449 6.017 -3.011 1.00 0.84 H new ATOM 0 HG13 VAL A 53 -10.789 6.619 -2.007 1.00 0.84 H new ATOM 0 HG21 VAL A 53 -11.191 4.061 -0.365 1.00 0.87 H new ATOM 0 HG22 VAL A 53 -12.490 5.027 -1.106 1.00 0.87 H new ATOM 0 HG23 VAL A 53 -12.360 3.289 -1.464 1.00 0.87 H new ATOM 767 N TRP A 54 -10.620 3.695 -5.601 1.00 0.61 N ATOM 768 CA TRP A 54 -9.740 3.707 -6.801 1.00 0.62 C ATOM 769 C TRP A 54 -10.554 3.329 -8.041 1.00 0.78 C ATOM 770 O TRP A 54 -10.762 4.133 -8.927 1.00 0.96 O ATOM 771 CB TRP A 54 -8.604 2.711 -6.597 1.00 0.53 C ATOM 772 CG TRP A 54 -7.648 3.262 -5.586 1.00 0.45 C ATOM 773 CD1 TRP A 54 -7.786 3.151 -4.244 1.00 0.46 C ATOM 774 CD2 TRP A 54 -6.416 4.009 -5.809 1.00 0.43 C ATOM 775 NE1 TRP A 54 -6.724 3.792 -3.632 1.00 0.47 N ATOM 776 CE2 TRP A 54 -5.853 4.333 -4.552 1.00 0.44 C ATOM 777 CE3 TRP A 54 -5.739 4.433 -6.965 1.00 0.46 C ATOM 778 CZ2 TRP A 54 -4.664 5.053 -4.444 1.00 0.47 C ATOM 779 CZ3 TRP A 54 -4.540 5.157 -6.861 1.00 0.46 C ATOM 780 CH2 TRP A 54 -4.003 5.467 -5.601 1.00 0.46 C ATOM 0 H TRP A 54 -11.025 2.788 -5.370 1.00 0.61 H new ATOM 0 HA TRP A 54 -9.325 4.705 -6.944 1.00 0.62 H new ATOM 0 HB2 TRP A 54 -8.999 1.753 -6.258 1.00 0.53 H new ATOM 0 HB3 TRP A 54 -8.090 2.528 -7.541 1.00 0.53 H new ATOM 0 HD1 TRP A 54 -8.593 2.645 -3.735 1.00 0.46 H new ATOM 0 HE1 TRP A 54 -6.601 3.856 -2.622 1.00 0.47 H new ATOM 0 HE3 TRP A 54 -6.143 4.201 -7.939 1.00 0.46 H new ATOM 0 HZ2 TRP A 54 -4.257 5.289 -3.472 1.00 0.47 H new ATOM 0 HZ3 TRP A 54 -4.028 5.477 -7.756 1.00 0.46 H new ATOM 0 HH2 TRP A 54 -3.081 6.024 -5.528 1.00 0.46 H new ATOM 791 N GLY A 55 -11.020 2.112 -8.109 1.00 0.76 N ATOM 792 CA GLY A 55 -11.827 1.687 -9.292 1.00 0.95 C ATOM 793 C GLY A 55 -11.498 0.246 -9.656 1.00 0.69 C ATOM 794 O GLY A 55 -12.190 -0.398 -10.420 1.00 1.06 O ATOM 0 H GLY A 55 -10.878 1.394 -7.399 1.00 0.76 H new ATOM 0 HA2 GLY A 55 -12.890 1.781 -9.070 1.00 0.95 H new ATOM 0 HA3 GLY A 55 -11.619 2.341 -10.139 1.00 0.95 H new ATOM 798 N GLN A 56 -10.447 -0.253 -9.107 1.00 0.88 N ATOM 799 CA GLN A 56 -10.026 -1.652 -9.389 1.00 1.39 C ATOM 800 C GLN A 56 -10.870 -2.615 -8.539 1.00 1.06 C ATOM 801 O GLN A 56 -11.955 -2.281 -8.108 1.00 1.21 O ATOM 802 CB GLN A 56 -8.538 -1.784 -9.038 1.00 2.20 C ATOM 803 CG GLN A 56 -7.691 -1.373 -10.245 1.00 2.85 C ATOM 804 CD GLN A 56 -8.227 -0.066 -10.832 1.00 3.60 C ATOM 805 OE1 GLN A 56 -8.047 0.990 -10.259 1.00 4.14 O ATOM 806 NE2 GLN A 56 -8.885 -0.093 -11.959 1.00 4.18 N ATOM 0 H GLN A 56 -9.842 0.252 -8.459 1.00 0.88 H new ATOM 0 HA GLN A 56 -10.175 -1.898 -10.440 1.00 1.39 H new ATOM 0 HB2 GLN A 56 -8.298 -1.155 -8.181 1.00 2.20 H new ATOM 0 HB3 GLN A 56 -8.310 -2.811 -8.753 1.00 2.20 H new ATOM 0 HG2 GLN A 56 -6.650 -1.248 -9.945 1.00 2.85 H new ATOM 0 HG3 GLN A 56 -7.713 -2.158 -11.001 1.00 2.85 H new ATOM 0 HE21 GLN A 56 -9.036 -0.980 -12.440 1.00 4.18 H new ATOM 0 HE22 GLN A 56 -9.248 0.772 -12.358 1.00 4.18 H new ATOM 815 N ILE A 57 -10.385 -3.803 -8.292 1.00 0.84 N ATOM 816 CA ILE A 57 -11.159 -4.778 -7.474 1.00 0.63 C ATOM 817 C ILE A 57 -10.972 -4.414 -5.998 1.00 0.55 C ATOM 818 O ILE A 57 -9.959 -3.854 -5.628 1.00 0.55 O ATOM 819 CB ILE A 57 -10.608 -6.188 -7.770 1.00 0.67 C ATOM 820 CG1 ILE A 57 -11.297 -6.736 -9.022 1.00 0.88 C ATOM 821 CG2 ILE A 57 -10.853 -7.157 -6.602 1.00 0.78 C ATOM 822 CD1 ILE A 57 -10.251 -6.999 -10.107 1.00 1.66 C ATOM 0 H ILE A 57 -9.481 -4.140 -8.624 1.00 0.84 H new ATOM 0 HA ILE A 57 -12.223 -4.755 -7.711 1.00 0.63 H new ATOM 0 HB ILE A 57 -9.531 -6.105 -7.919 1.00 0.67 H new ATOM 0 HG12 ILE A 57 -11.829 -7.657 -8.784 1.00 0.88 H new ATOM 0 HG13 ILE A 57 -12.039 -6.024 -9.383 1.00 0.88 H new ATOM 0 HG21 ILE A 57 -10.449 -8.138 -6.852 1.00 0.78 H new ATOM 0 HG22 ILE A 57 -10.360 -6.779 -5.706 1.00 0.78 H new ATOM 0 HG23 ILE A 57 -11.924 -7.241 -6.418 1.00 0.78 H new ATOM 0 HD11 ILE A 57 -10.742 -7.389 -10.999 1.00 1.66 H new ATOM 0 HD12 ILE A 57 -9.739 -6.068 -10.352 1.00 1.66 H new ATOM 0 HD13 ILE A 57 -9.525 -7.727 -9.744 1.00 1.66 H new ATOM 834 N PRO A 58 -11.957 -4.734 -5.196 1.00 0.58 N ATOM 835 CA PRO A 58 -11.920 -4.437 -3.754 1.00 0.60 C ATOM 836 C PRO A 58 -10.853 -5.284 -3.057 1.00 0.56 C ATOM 837 O PRO A 58 -10.827 -6.494 -3.164 1.00 0.76 O ATOM 838 CB PRO A 58 -13.337 -4.769 -3.274 1.00 0.72 C ATOM 839 CG PRO A 58 -13.937 -5.722 -4.331 1.00 0.78 C ATOM 840 CD PRO A 58 -13.184 -5.431 -5.642 1.00 0.70 C ATOM 0 HA PRO A 58 -11.652 -3.404 -3.530 1.00 0.60 H new ATOM 0 HB2 PRO A 58 -13.315 -5.241 -2.292 1.00 0.72 H new ATOM 0 HB3 PRO A 58 -13.938 -3.865 -3.179 1.00 0.72 H new ATOM 0 HG2 PRO A 58 -13.813 -6.763 -4.033 1.00 0.78 H new ATOM 0 HG3 PRO A 58 -15.007 -5.550 -4.449 1.00 0.78 H new ATOM 0 HD2 PRO A 58 -12.949 -6.349 -6.181 1.00 0.70 H new ATOM 0 HD3 PRO A 58 -13.776 -4.809 -6.314 1.00 0.70 H new ATOM 848 N MET A 59 -9.962 -4.636 -2.360 1.00 0.42 N ATOM 849 CA MET A 59 -8.866 -5.359 -1.661 1.00 0.38 C ATOM 850 C MET A 59 -9.354 -5.842 -0.290 1.00 0.41 C ATOM 851 O MET A 59 -10.097 -5.150 0.377 1.00 0.45 O ATOM 852 CB MET A 59 -7.695 -4.388 -1.479 1.00 0.35 C ATOM 853 CG MET A 59 -6.518 -5.099 -0.810 1.00 0.32 C ATOM 854 SD MET A 59 -5.373 -3.874 -0.123 1.00 0.33 S ATOM 855 CE MET A 59 -6.579 -2.925 0.836 1.00 0.51 C ATOM 0 H MET A 59 -9.948 -3.623 -2.244 1.00 0.42 H new ATOM 0 HA MET A 59 -8.553 -6.225 -2.245 1.00 0.38 H new ATOM 0 HB2 MET A 59 -7.388 -3.992 -2.447 1.00 0.35 H new ATOM 0 HB3 MET A 59 -8.009 -3.538 -0.872 1.00 0.35 H new ATOM 0 HG2 MET A 59 -6.880 -5.756 -0.019 1.00 0.32 H new ATOM 0 HG3 MET A 59 -6.001 -5.728 -1.535 1.00 0.32 H new ATOM 0 HE1 MET A 59 -6.095 -2.510 1.720 1.00 0.51 H new ATOM 0 HE2 MET A 59 -6.974 -2.114 0.224 1.00 0.51 H new ATOM 0 HE3 MET A 59 -7.396 -3.579 1.143 1.00 0.51 H new ATOM 865 N PRO A 60 -8.908 -7.012 0.097 1.00 0.44 N ATOM 866 CA PRO A 60 -9.273 -7.605 1.397 1.00 0.51 C ATOM 867 C PRO A 60 -8.553 -6.868 2.532 1.00 0.49 C ATOM 868 O PRO A 60 -7.761 -5.981 2.283 1.00 0.43 O ATOM 869 CB PRO A 60 -8.810 -9.062 1.272 1.00 0.57 C ATOM 870 CG PRO A 60 -7.741 -9.088 0.157 1.00 0.54 C ATOM 871 CD PRO A 60 -7.997 -7.848 -0.718 1.00 0.45 C ATOM 0 HA PRO A 60 -10.336 -7.535 1.629 1.00 0.51 H new ATOM 0 HB2 PRO A 60 -8.396 -9.420 2.215 1.00 0.57 H new ATOM 0 HB3 PRO A 60 -9.646 -9.715 1.023 1.00 0.57 H new ATOM 0 HG2 PRO A 60 -6.737 -9.064 0.581 1.00 0.54 H new ATOM 0 HG3 PRO A 60 -7.816 -10.002 -0.432 1.00 0.54 H new ATOM 0 HD2 PRO A 60 -7.070 -7.322 -0.945 1.00 0.45 H new ATOM 0 HD3 PRO A 60 -8.451 -8.120 -1.671 1.00 0.45 H new ATOM 879 N PRO A 61 -8.863 -7.243 3.747 1.00 0.61 N ATOM 880 CA PRO A 61 -8.269 -6.614 4.941 1.00 0.65 C ATOM 881 C PRO A 61 -6.810 -7.040 5.130 1.00 0.59 C ATOM 882 O PRO A 61 -6.513 -8.018 5.787 1.00 0.66 O ATOM 883 CB PRO A 61 -9.154 -7.111 6.089 1.00 0.82 C ATOM 884 CG PRO A 61 -9.839 -8.401 5.584 1.00 0.89 C ATOM 885 CD PRO A 61 -9.822 -8.329 4.045 1.00 0.75 C ATOM 0 HA PRO A 61 -8.240 -5.526 4.875 1.00 0.65 H new ATOM 0 HB2 PRO A 61 -8.559 -7.311 6.980 1.00 0.82 H new ATOM 0 HB3 PRO A 61 -9.895 -6.359 6.362 1.00 0.82 H new ATOM 0 HG2 PRO A 61 -9.309 -9.286 5.937 1.00 0.89 H new ATOM 0 HG3 PRO A 61 -10.860 -8.470 5.958 1.00 0.89 H new ATOM 0 HD2 PRO A 61 -9.504 -9.274 3.605 1.00 0.75 H new ATOM 0 HD3 PRO A 61 -10.812 -8.108 3.645 1.00 0.75 H new ATOM 893 N ASN A 62 -5.898 -6.294 4.565 1.00 0.52 N ATOM 894 CA ASN A 62 -4.456 -6.617 4.708 1.00 0.48 C ATOM 895 C ASN A 62 -3.708 -5.336 5.074 1.00 0.47 C ATOM 896 O ASN A 62 -3.495 -4.479 4.241 1.00 0.47 O ATOM 897 CB ASN A 62 -3.909 -7.154 3.383 1.00 0.44 C ATOM 898 CG ASN A 62 -4.503 -6.372 2.209 1.00 0.66 C ATOM 899 OD1 ASN A 62 -5.265 -5.446 2.398 1.00 1.02 O ATOM 900 ND2 ASN A 62 -4.174 -6.709 0.991 1.00 0.64 N ATOM 0 H ASN A 62 -6.098 -5.465 4.005 1.00 0.52 H new ATOM 0 HA ASN A 62 -4.323 -7.373 5.482 1.00 0.48 H new ATOM 0 HB2 ASN A 62 -2.822 -7.073 3.370 1.00 0.44 H new ATOM 0 HB3 ASN A 62 -4.151 -8.212 3.284 1.00 0.44 H new ATOM 0 HD21 ASN A 62 -4.557 -6.194 0.198 1.00 0.64 H new ATOM 0 HD22 ASN A 62 -3.534 -7.487 0.832 1.00 0.64 H new ATOM 907 N VAL A 63 -3.310 -5.189 6.308 1.00 0.52 N ATOM 908 CA VAL A 63 -2.585 -3.957 6.704 1.00 0.56 C ATOM 909 C VAL A 63 -1.243 -3.917 5.983 1.00 0.50 C ATOM 910 O VAL A 63 -1.034 -3.142 5.072 1.00 0.51 O ATOM 911 CB VAL A 63 -2.362 -3.952 8.219 1.00 0.65 C ATOM 912 CG1 VAL A 63 -2.306 -2.510 8.708 1.00 0.90 C ATOM 913 CG2 VAL A 63 -3.519 -4.672 8.918 1.00 0.78 C ATOM 0 H VAL A 63 -3.457 -5.869 7.054 1.00 0.52 H new ATOM 0 HA VAL A 63 -3.173 -3.081 6.431 1.00 0.56 H new ATOM 0 HB VAL A 63 -1.427 -4.464 8.448 1.00 0.65 H new ATOM 0 HG11 VAL A 63 -2.147 -2.497 9.786 1.00 0.90 H new ATOM 0 HG12 VAL A 63 -1.485 -1.990 8.214 1.00 0.90 H new ATOM 0 HG13 VAL A 63 -3.246 -2.010 8.474 1.00 0.90 H new ATOM 0 HG21 VAL A 63 -3.354 -4.665 9.995 1.00 0.78 H new ATOM 0 HG22 VAL A 63 -4.455 -4.162 8.691 1.00 0.78 H new ATOM 0 HG23 VAL A 63 -3.572 -5.702 8.566 1.00 0.78 H new ATOM 923 N ASN A 64 -0.329 -4.743 6.390 1.00 0.49 N ATOM 924 CA ASN A 64 0.999 -4.765 5.753 1.00 0.49 C ATOM 925 C ASN A 64 1.619 -6.149 5.938 1.00 0.52 C ATOM 926 O ASN A 64 1.934 -6.838 4.988 1.00 0.57 O ATOM 927 CB ASN A 64 1.859 -3.728 6.438 1.00 0.53 C ATOM 928 CG ASN A 64 2.334 -2.686 5.427 1.00 0.57 C ATOM 929 OD1 ASN A 64 2.782 -3.083 4.271 1.00 1.22 O flip ATOM 930 ND2 ASN A 64 2.298 -1.502 5.693 1.00 1.10 N flip ATOM 0 H ASN A 64 -0.452 -5.413 7.149 1.00 0.49 H new ATOM 0 HA ASN A 64 0.921 -4.548 4.688 1.00 0.49 H new ATOM 0 HB2 ASN A 64 1.293 -3.243 7.233 1.00 0.53 H new ATOM 0 HB3 ASN A 64 2.718 -4.209 6.906 1.00 0.53 H new ATOM 0 HD21 ASN A 64 1.947 -1.193 6.599 1.00 1.10 H new ATOM 0 HD22 ASN A 64 2.619 -0.816 5.010 1.00 1.10 H new ATOM 937 N VAL A 65 1.791 -6.557 7.163 1.00 0.53 N ATOM 938 CA VAL A 65 2.383 -7.893 7.439 1.00 0.60 C ATOM 939 C VAL A 65 2.015 -8.307 8.864 1.00 0.62 C ATOM 940 O VAL A 65 1.066 -9.032 9.087 1.00 0.74 O ATOM 941 CB VAL A 65 3.902 -7.812 7.308 1.00 0.61 C ATOM 942 CG1 VAL A 65 4.529 -9.114 7.811 1.00 0.71 C ATOM 943 CG2 VAL A 65 4.273 -7.601 5.839 1.00 0.70 C ATOM 0 H VAL A 65 1.544 -6.017 7.992 1.00 0.53 H new ATOM 0 HA VAL A 65 2.000 -8.625 6.728 1.00 0.60 H new ATOM 0 HB VAL A 65 4.275 -6.978 7.902 1.00 0.61 H new ATOM 0 HG11 VAL A 65 5.613 -9.056 7.717 1.00 0.71 H new ATOM 0 HG12 VAL A 65 4.263 -9.266 8.857 1.00 0.71 H new ATOM 0 HG13 VAL A 65 4.158 -9.950 7.217 1.00 0.71 H new ATOM 0 HG21 VAL A 65 5.357 -7.543 5.742 1.00 0.70 H new ATOM 0 HG22 VAL A 65 3.900 -8.436 5.246 1.00 0.70 H new ATOM 0 HG23 VAL A 65 3.826 -6.674 5.481 1.00 0.70 H new ATOM 953 N SER A 66 2.754 -7.838 9.832 1.00 0.58 N ATOM 954 CA SER A 66 2.447 -8.183 11.241 1.00 0.67 C ATOM 955 C SER A 66 2.639 -6.928 12.101 1.00 0.64 C ATOM 956 O SER A 66 2.013 -5.913 11.869 1.00 0.64 O ATOM 957 CB SER A 66 3.386 -9.300 11.703 1.00 0.76 C ATOM 958 OG SER A 66 3.157 -10.461 10.915 1.00 1.56 O ATOM 0 H SER A 66 3.561 -7.228 9.702 1.00 0.58 H new ATOM 0 HA SER A 66 1.419 -8.532 11.336 1.00 0.67 H new ATOM 0 HB2 SER A 66 4.424 -8.981 11.608 1.00 0.76 H new ATOM 0 HB3 SER A 66 3.216 -9.522 12.756 1.00 0.76 H new ATOM 0 HG SER A 66 3.758 -11.178 11.207 1.00 1.56 H new ATOM 964 N ASP A 67 3.499 -6.974 13.081 1.00 0.69 N ATOM 965 CA ASP A 67 3.720 -5.772 13.930 1.00 0.75 C ATOM 966 C ASP A 67 4.843 -4.922 13.333 1.00 0.70 C ATOM 967 O ASP A 67 4.608 -3.969 12.612 1.00 0.69 O ATOM 968 CB ASP A 67 4.108 -6.212 15.344 1.00 0.87 C ATOM 969 CG ASP A 67 2.898 -6.849 16.028 1.00 1.63 C ATOM 970 OD1 ASP A 67 1.794 -6.637 15.554 1.00 2.19 O ATOM 971 OD2 ASP A 67 3.095 -7.539 17.015 1.00 2.37 O ATOM 0 H ASP A 67 4.057 -7.791 13.329 1.00 0.69 H new ATOM 0 HA ASP A 67 2.804 -5.183 13.971 1.00 0.75 H new ATOM 0 HB2 ASP A 67 4.932 -6.924 15.302 1.00 0.87 H new ATOM 0 HB3 ASP A 67 4.456 -5.355 15.921 1.00 0.87 H new ATOM 976 N ALA A 68 6.065 -5.265 13.635 1.00 0.75 N ATOM 977 CA ALA A 68 7.218 -4.487 13.102 1.00 0.78 C ATOM 978 C ALA A 68 7.354 -4.726 11.599 1.00 0.67 C ATOM 979 O ALA A 68 7.468 -3.799 10.825 1.00 0.73 O ATOM 980 CB ALA A 68 8.501 -4.933 13.806 1.00 0.95 C ATOM 0 H ALA A 68 6.315 -6.054 14.231 1.00 0.75 H new ATOM 0 HA ALA A 68 7.050 -3.425 13.283 1.00 0.78 H new ATOM 0 HB1 ALA A 68 9.346 -4.365 13.417 1.00 0.95 H new ATOM 0 HB2 ALA A 68 8.408 -4.757 14.878 1.00 0.95 H new ATOM 0 HB3 ALA A 68 8.665 -5.995 13.625 1.00 0.95 H new ATOM 986 N ASP A 69 7.346 -5.960 11.177 1.00 0.66 N ATOM 987 CA ASP A 69 7.476 -6.242 9.722 1.00 0.65 C ATOM 988 C ASP A 69 6.519 -5.337 8.948 1.00 0.54 C ATOM 989 O ASP A 69 6.887 -4.708 7.973 1.00 0.65 O ATOM 990 CB ASP A 69 7.123 -7.706 9.454 1.00 0.73 C ATOM 991 CG ASP A 69 8.404 -8.541 9.406 1.00 0.93 C ATOM 992 OD1 ASP A 69 9.400 -8.033 8.918 1.00 1.52 O ATOM 993 OD2 ASP A 69 8.367 -9.673 9.859 1.00 1.46 O ATOM 0 H ASP A 69 7.255 -6.782 11.775 1.00 0.66 H new ATOM 0 HA ASP A 69 8.500 -6.052 9.401 1.00 0.65 H new ATOM 0 HB2 ASP A 69 6.462 -8.080 10.235 1.00 0.73 H new ATOM 0 HB3 ASP A 69 6.584 -7.794 8.511 1.00 0.73 H new ATOM 998 N ALA A 70 5.290 -5.264 9.377 1.00 0.48 N ATOM 999 CA ALA A 70 4.307 -4.401 8.668 1.00 0.53 C ATOM 1000 C ALA A 70 4.754 -2.942 8.756 1.00 0.48 C ATOM 1001 O ALA A 70 4.898 -2.264 7.755 1.00 0.52 O ATOM 1002 CB ALA A 70 2.930 -4.556 9.314 1.00 0.69 C ATOM 0 H ALA A 70 4.925 -5.764 10.187 1.00 0.48 H new ATOM 0 HA ALA A 70 4.250 -4.700 7.621 1.00 0.53 H new ATOM 0 HB1 ALA A 70 2.211 -3.923 8.794 1.00 0.69 H new ATOM 0 HB2 ALA A 70 2.612 -5.597 9.248 1.00 0.69 H new ATOM 0 HB3 ALA A 70 2.984 -4.259 10.361 1.00 0.69 H new ATOM 1008 N LYS A 71 4.982 -2.450 9.944 1.00 0.57 N ATOM 1009 CA LYS A 71 5.427 -1.038 10.084 1.00 0.62 C ATOM 1010 C LYS A 71 6.613 -0.800 9.151 1.00 0.60 C ATOM 1011 O LYS A 71 6.728 0.233 8.519 1.00 0.62 O ATOM 1012 CB LYS A 71 5.855 -0.785 11.529 1.00 0.75 C ATOM 1013 CG LYS A 71 5.675 0.697 11.866 1.00 0.85 C ATOM 1014 CD LYS A 71 5.370 0.851 13.358 1.00 1.48 C ATOM 1015 CE LYS A 71 5.305 2.338 13.714 1.00 2.08 C ATOM 1016 NZ LYS A 71 5.654 2.522 15.151 1.00 2.77 N ATOM 0 H LYS A 71 4.879 -2.964 10.819 1.00 0.57 H new ATOM 0 HA LYS A 71 4.612 -0.362 9.825 1.00 0.62 H new ATOM 0 HB2 LYS A 71 5.261 -1.397 12.207 1.00 0.75 H new ATOM 0 HB3 LYS A 71 6.896 -1.076 11.667 1.00 0.75 H new ATOM 0 HG2 LYS A 71 6.578 1.251 11.610 1.00 0.85 H new ATOM 0 HG3 LYS A 71 4.864 1.119 11.273 1.00 0.85 H new ATOM 0 HD2 LYS A 71 4.424 0.367 13.599 1.00 1.48 H new ATOM 0 HD3 LYS A 71 6.140 0.357 13.951 1.00 1.48 H new ATOM 0 HE2 LYS A 71 5.994 2.903 13.086 1.00 2.08 H new ATOM 0 HE3 LYS A 71 4.305 2.726 13.519 1.00 2.08 H new ATOM 0 HZ1 LYS A 71 5.610 3.533 15.392 1.00 2.77 H new ATOM 0 HZ2 LYS A 71 4.980 1.995 15.742 1.00 2.77 H new ATOM 0 HZ3 LYS A 71 6.616 2.167 15.323 1.00 2.77 H new ATOM 1030 N ALA A 72 7.493 -1.757 9.060 1.00 0.63 N ATOM 1031 CA ALA A 72 8.675 -1.605 8.168 1.00 0.69 C ATOM 1032 C ALA A 72 8.202 -1.451 6.723 1.00 0.63 C ATOM 1033 O ALA A 72 8.695 -0.621 5.985 1.00 0.75 O ATOM 1034 CB ALA A 72 9.565 -2.844 8.285 1.00 0.78 C ATOM 0 H ALA A 72 7.444 -2.641 9.567 1.00 0.63 H new ATOM 0 HA ALA A 72 9.243 -0.722 8.462 1.00 0.69 H new ATOM 0 HB1 ALA A 72 10.431 -2.733 7.632 1.00 0.78 H new ATOM 0 HB2 ALA A 72 9.900 -2.955 9.316 1.00 0.78 H new ATOM 0 HB3 ALA A 72 8.999 -3.728 7.990 1.00 0.78 H new ATOM 1040 N LEU A 73 7.245 -2.240 6.309 1.00 0.56 N ATOM 1041 CA LEU A 73 6.746 -2.124 4.910 1.00 0.53 C ATOM 1042 C LEU A 73 6.184 -0.717 4.693 1.00 0.52 C ATOM 1043 O LEU A 73 6.637 0.017 3.835 1.00 0.53 O ATOM 1044 CB LEU A 73 5.646 -3.158 4.667 1.00 0.59 C ATOM 1045 CG LEU A 73 6.263 -4.430 4.083 1.00 0.70 C ATOM 1046 CD1 LEU A 73 5.155 -5.432 3.756 1.00 1.05 C ATOM 1047 CD2 LEU A 73 7.028 -4.083 2.804 1.00 0.84 C ATOM 0 H LEU A 73 6.791 -2.955 6.877 1.00 0.56 H new ATOM 0 HA LEU A 73 7.565 -2.304 4.214 1.00 0.53 H new ATOM 0 HB2 LEU A 73 5.133 -3.386 5.601 1.00 0.59 H new ATOM 0 HB3 LEU A 73 4.899 -2.756 3.983 1.00 0.59 H new ATOM 0 HG LEU A 73 6.946 -4.869 4.810 1.00 0.70 H new ATOM 0 HD11 LEU A 73 5.595 -6.338 3.340 1.00 1.05 H new ATOM 0 HD12 LEU A 73 4.608 -5.679 4.666 1.00 1.05 H new ATOM 0 HD13 LEU A 73 4.471 -4.994 3.029 1.00 1.05 H new ATOM 0 HD21 LEU A 73 7.468 -4.988 2.386 1.00 0.84 H new ATOM 0 HD22 LEU A 73 6.343 -3.644 2.078 1.00 0.84 H new ATOM 0 HD23 LEU A 73 7.818 -3.369 3.035 1.00 0.84 H new ATOM 1059 N ALA A 74 5.209 -0.328 5.472 1.00 0.57 N ATOM 1060 CA ALA A 74 4.638 1.039 5.309 1.00 0.64 C ATOM 1061 C ALA A 74 5.793 2.032 5.179 1.00 0.63 C ATOM 1062 O ALA A 74 5.816 2.873 4.297 1.00 0.76 O ATOM 1063 CB ALA A 74 3.789 1.391 6.534 1.00 0.73 C ATOM 0 H ALA A 74 4.787 -0.894 6.208 1.00 0.57 H new ATOM 0 HA ALA A 74 4.008 1.080 4.420 1.00 0.64 H new ATOM 0 HB1 ALA A 74 3.372 2.391 6.413 1.00 0.73 H new ATOM 0 HB2 ALA A 74 2.978 0.670 6.634 1.00 0.73 H new ATOM 0 HB3 ALA A 74 4.412 1.363 7.428 1.00 0.73 H new ATOM 1069 N ASP A 75 6.766 1.925 6.043 1.00 0.59 N ATOM 1070 CA ASP A 75 7.934 2.842 5.961 1.00 0.65 C ATOM 1071 C ASP A 75 8.590 2.652 4.597 1.00 0.63 C ATOM 1072 O ASP A 75 8.900 3.600 3.902 1.00 0.70 O ATOM 1073 CB ASP A 75 8.937 2.486 7.058 1.00 0.72 C ATOM 1074 CG ASP A 75 9.137 3.689 7.981 1.00 0.87 C ATOM 1075 OD1 ASP A 75 9.204 4.796 7.473 1.00 1.39 O ATOM 1076 OD2 ASP A 75 9.220 3.483 9.181 1.00 1.45 O ATOM 0 H ASP A 75 6.801 1.243 6.800 1.00 0.59 H new ATOM 0 HA ASP A 75 7.615 3.876 6.090 1.00 0.65 H new ATOM 0 HB2 ASP A 75 8.577 1.631 7.631 1.00 0.72 H new ATOM 0 HB3 ASP A 75 9.888 2.194 6.614 1.00 0.72 H new ATOM 1081 N TRP A 76 8.790 1.423 4.206 1.00 0.58 N ATOM 1082 CA TRP A 76 9.410 1.151 2.883 1.00 0.60 C ATOM 1083 C TRP A 76 8.653 1.947 1.819 1.00 0.61 C ATOM 1084 O TRP A 76 9.214 2.372 0.833 1.00 0.70 O ATOM 1085 CB TRP A 76 9.324 -0.351 2.578 1.00 0.63 C ATOM 1086 CG TRP A 76 9.530 -0.588 1.114 1.00 0.66 C ATOM 1087 CD1 TRP A 76 10.685 -0.371 0.445 1.00 0.79 C ATOM 1088 CD2 TRP A 76 8.574 -1.082 0.133 1.00 0.62 C ATOM 1089 NE1 TRP A 76 10.498 -0.702 -0.886 1.00 0.80 N ATOM 1090 CE2 TRP A 76 9.213 -1.145 -1.127 1.00 0.69 C ATOM 1091 CE3 TRP A 76 7.227 -1.479 0.215 1.00 0.58 C ATOM 1092 CZ2 TRP A 76 8.539 -1.584 -2.267 1.00 0.68 C ATOM 1093 CZ3 TRP A 76 6.545 -1.922 -0.930 1.00 0.62 C ATOM 1094 CH2 TRP A 76 7.200 -1.974 -2.168 1.00 0.64 C ATOM 0 H TRP A 76 8.549 0.594 4.750 1.00 0.58 H new ATOM 0 HA TRP A 76 10.459 1.449 2.888 1.00 0.60 H new ATOM 0 HB2 TRP A 76 10.077 -0.891 3.152 1.00 0.63 H new ATOM 0 HB3 TRP A 76 8.352 -0.738 2.884 1.00 0.63 H new ATOM 0 HD1 TRP A 76 11.602 -0.000 0.878 1.00 0.79 H new ATOM 0 HE1 TRP A 76 11.221 -0.628 -1.601 1.00 0.80 H new ATOM 0 HE3 TRP A 76 6.714 -1.443 1.165 1.00 0.58 H new ATOM 0 HZ2 TRP A 76 9.048 -1.622 -3.219 1.00 0.68 H new ATOM 0 HZ3 TRP A 76 5.511 -2.224 -0.856 1.00 0.62 H new ATOM 0 HH2 TRP A 76 6.671 -2.315 -3.045 1.00 0.64 H new ATOM 1105 N ILE A 77 7.381 2.157 2.022 1.00 0.60 N ATOM 1106 CA ILE A 77 6.586 2.938 1.032 1.00 0.66 C ATOM 1107 C ILE A 77 6.992 4.410 1.130 1.00 0.76 C ATOM 1108 O ILE A 77 7.459 5.013 0.171 1.00 0.90 O ATOM 1109 CB ILE A 77 5.097 2.793 1.350 1.00 0.66 C ATOM 1110 CG1 ILE A 77 4.797 1.338 1.721 1.00 0.65 C ATOM 1111 CG2 ILE A 77 4.271 3.187 0.125 1.00 0.74 C ATOM 1112 CD1 ILE A 77 3.283 1.133 1.796 1.00 0.76 C ATOM 0 H ILE A 77 6.858 1.821 2.831 1.00 0.60 H new ATOM 0 HA ILE A 77 6.774 2.568 0.024 1.00 0.66 H new ATOM 0 HB ILE A 77 4.838 3.444 2.185 1.00 0.66 H new ATOM 0 HG12 ILE A 77 5.230 0.666 0.980 1.00 0.65 H new ATOM 0 HG13 ILE A 77 5.256 1.094 2.679 1.00 0.65 H new ATOM 0 HG21 ILE A 77 3.210 3.083 0.353 1.00 0.74 H new ATOM 0 HG22 ILE A 77 4.486 4.222 -0.141 1.00 0.74 H new ATOM 0 HG23 ILE A 77 4.528 2.537 -0.711 1.00 0.74 H new ATOM 0 HD11 ILE A 77 3.069 0.097 2.060 1.00 0.76 H new ATOM 0 HD12 ILE A 77 2.863 1.795 2.553 1.00 0.76 H new ATOM 0 HD13 ILE A 77 2.837 1.360 0.828 1.00 0.76 H new ATOM 1124 N LEU A 78 6.835 4.991 2.292 1.00 0.80 N ATOM 1125 CA LEU A 78 7.232 6.415 2.460 1.00 0.97 C ATOM 1126 C LEU A 78 8.610 6.593 1.832 1.00 0.99 C ATOM 1127 O LEU A 78 8.942 7.637 1.307 1.00 1.21 O ATOM 1128 CB LEU A 78 7.294 6.762 3.949 1.00 1.08 C ATOM 1129 CG LEU A 78 6.003 7.469 4.364 1.00 1.38 C ATOM 1130 CD1 LEU A 78 5.578 6.983 5.751 1.00 1.75 C ATOM 1131 CD2 LEU A 78 6.242 8.980 4.406 1.00 2.08 C ATOM 0 H LEU A 78 6.452 4.542 3.124 1.00 0.80 H new ATOM 0 HA LEU A 78 6.507 7.072 1.980 1.00 0.97 H new ATOM 0 HB2 LEU A 78 7.430 5.856 4.539 1.00 1.08 H new ATOM 0 HB3 LEU A 78 8.152 7.404 4.148 1.00 1.08 H new ATOM 0 HG LEU A 78 5.217 7.243 3.643 1.00 1.38 H new ATOM 0 HD11 LEU A 78 4.658 7.487 6.047 1.00 1.75 H new ATOM 0 HD12 LEU A 78 5.410 5.906 5.723 1.00 1.75 H new ATOM 0 HD13 LEU A 78 6.363 7.209 6.472 1.00 1.75 H new ATOM 0 HD21 LEU A 78 5.323 9.486 4.702 1.00 2.08 H new ATOM 0 HD22 LEU A 78 7.028 9.204 5.128 1.00 2.08 H new ATOM 0 HD23 LEU A 78 6.546 9.328 3.419 1.00 2.08 H new ATOM 1143 N THR A 79 9.405 5.559 1.866 1.00 0.89 N ATOM 1144 CA THR A 79 10.756 5.631 1.256 1.00 1.04 C ATOM 1145 C THR A 79 10.637 5.259 -0.222 1.00 0.94 C ATOM 1146 O THR A 79 11.381 5.734 -1.057 1.00 1.16 O ATOM 1147 CB THR A 79 11.691 4.647 1.964 1.00 1.30 C ATOM 1148 OG1 THR A 79 11.256 4.468 3.305 1.00 1.82 O ATOM 1149 CG2 THR A 79 13.117 5.198 1.959 1.00 2.03 C ATOM 0 H THR A 79 9.172 4.663 2.294 1.00 0.89 H new ATOM 0 HA THR A 79 11.162 6.637 1.356 1.00 1.04 H new ATOM 0 HB THR A 79 11.674 3.690 1.443 1.00 1.30 H new ATOM 0 HG1 THR A 79 10.492 3.855 3.322 1.00 1.82 H new ATOM 0 HG21 THR A 79 13.780 4.495 2.464 1.00 2.03 H new ATOM 0 HG22 THR A 79 13.450 5.336 0.930 1.00 2.03 H new ATOM 0 HG23 THR A 79 13.139 6.155 2.479 1.00 2.03 H new ATOM 1157 N LEU A 80 9.690 4.417 -0.553 1.00 0.78 N ATOM 1158 CA LEU A 80 9.508 4.023 -1.976 1.00 0.81 C ATOM 1159 C LEU A 80 9.507 5.285 -2.827 1.00 1.00 C ATOM 1160 O LEU A 80 10.037 5.309 -3.920 1.00 1.44 O ATOM 1161 CB LEU A 80 8.165 3.308 -2.153 1.00 0.74 C ATOM 1162 CG LEU A 80 8.363 1.789 -2.155 1.00 0.70 C ATOM 1163 CD1 LEU A 80 7.051 1.110 -2.555 1.00 0.74 C ATOM 1164 CD2 LEU A 80 9.453 1.409 -3.161 1.00 0.79 C ATOM 0 H LEU A 80 9.037 3.988 0.103 1.00 0.78 H new ATOM 0 HA LEU A 80 10.314 3.354 -2.277 1.00 0.81 H new ATOM 0 HB2 LEU A 80 7.486 3.591 -1.348 1.00 0.74 H new ATOM 0 HB3 LEU A 80 7.700 3.621 -3.088 1.00 0.74 H new ATOM 0 HG LEU A 80 8.661 1.463 -1.159 1.00 0.70 H new ATOM 0 HD11 LEU A 80 7.187 0.029 -2.558 1.00 0.74 H new ATOM 0 HD12 LEU A 80 6.271 1.376 -1.841 1.00 0.74 H new ATOM 0 HD13 LEU A 80 6.759 1.441 -3.551 1.00 0.74 H new ATOM 0 HD21 LEU A 80 9.590 0.328 -3.158 1.00 0.79 H new ATOM 0 HD22 LEU A 80 9.157 1.735 -4.158 1.00 0.79 H new ATOM 0 HD23 LEU A 80 10.389 1.894 -2.884 1.00 0.79 H new ATOM 1176 N LYS A 81 8.906 6.335 -2.327 1.00 0.90 N ATOM 1177 CA LYS A 81 8.859 7.612 -3.098 1.00 1.18 C ATOM 1178 C LYS A 81 10.187 7.830 -3.829 1.00 1.92 C ATOM 1179 O LYS A 81 11.219 7.587 -3.225 1.00 2.53 O ATOM 1180 CB LYS A 81 8.622 8.775 -2.137 1.00 1.36 C ATOM 1181 CG LYS A 81 7.326 9.492 -2.513 1.00 1.95 C ATOM 1182 CD LYS A 81 6.745 10.160 -1.268 1.00 2.61 C ATOM 1183 CE LYS A 81 7.105 11.648 -1.275 1.00 3.74 C ATOM 1184 NZ LYS A 81 7.148 12.160 0.124 1.00 4.53 N ATOM 1185 OXT LYS A 81 10.147 8.234 -4.979 1.00 2.54 O ATOM 0 H LYS A 81 8.446 6.362 -1.417 1.00 0.90 H new ATOM 0 HA LYS A 81 8.049 7.559 -3.826 1.00 1.18 H new ATOM 0 HB2 LYS A 81 8.563 8.408 -1.113 1.00 1.36 H new ATOM 0 HB3 LYS A 81 9.460 9.471 -2.178 1.00 1.36 H new ATOM 0 HG2 LYS A 81 7.519 10.238 -3.284 1.00 1.95 H new ATOM 0 HG3 LYS A 81 6.610 8.782 -2.928 1.00 1.95 H new ATOM 0 HD2 LYS A 81 5.662 10.037 -1.247 1.00 2.61 H new ATOM 0 HD3 LYS A 81 7.137 9.684 -0.370 1.00 2.61 H new ATOM 0 HE2 LYS A 81 8.071 11.796 -1.757 1.00 3.74 H new ATOM 0 HE3 LYS A 81 6.371 12.207 -1.855 1.00 3.74 H new ATOM 0 HZ1 LYS A 81 7.393 13.171 0.116 1.00 4.53 H new ATOM 0 HZ2 LYS A 81 6.217 12.033 0.569 1.00 4.53 H new ATOM 0 HZ3 LYS A 81 7.865 11.634 0.664 1.00 4.53 H new TER 1199 LYS A 81 HETATM 1200 FE HEC A 82 -3.757 -3.239 -1.745 1.00 0.26 FE HETATM 1201 CHA HEC A 82 -5.771 -0.704 -2.740 1.00 0.33 C HETATM 1202 CHB HEC A 82 -2.287 -1.193 0.523 1.00 0.37 C HETATM 1203 CHC HEC A 82 -1.736 -5.766 -0.764 1.00 0.28 C HETATM 1204 CHD HEC A 82 -5.178 -5.278 -4.044 1.00 0.25 C HETATM 1205 NA HEC A 82 -3.986 -1.338 -1.215 1.00 0.32 N HETATM 1206 C1A HEC A 82 -4.872 -0.428 -1.730 1.00 0.35 C HETATM 1207 C2A HEC A 82 -4.737 0.798 -1.105 1.00 0.41 C HETATM 1208 C3A HEC A 82 -3.738 0.663 -0.177 1.00 0.42 C HETATM 1209 C4A HEC A 82 -3.292 -0.647 -0.255 1.00 0.37 C HETATM 1210 CMA HEC A 82 -3.224 1.748 0.758 1.00 0.49 C HETATM 1211 CAA HEC A 82 -5.540 2.059 -1.396 1.00 0.46 C HETATM 1212 CBA HEC A 82 -6.094 2.619 -0.082 1.00 0.83 C HETATM 1213 CGA HEC A 82 -6.912 3.880 -0.366 1.00 0.85 C HETATM 1214 O1A HEC A 82 -6.393 4.843 -0.895 1.00 1.41 O HETATM 1215 O2A HEC A 82 -8.088 3.930 -0.063 1.00 1.02 O HETATM 1216 NB HEC A 82 -2.310 -3.442 -0.396 1.00 0.29 N HETATM 1217 C1B HEC A 82 -1.823 -2.494 0.463 1.00 0.34 C HETATM 1218 C2B HEC A 82 -0.808 -3.022 1.252 1.00 0.37 C HETATM 1219 C3B HEC A 82 -0.657 -4.332 0.871 1.00 0.34 C HETATM 1220 C4B HEC A 82 -1.577 -4.564 -0.125 1.00 0.29 C HETATM 1221 CMB HEC A 82 -0.015 -2.290 2.326 1.00 0.43 C HETATM 1222 CAB HEC A 82 0.328 -5.357 1.429 1.00 0.37 C HETATM 1223 CBB HEC A 82 -0.060 -5.674 2.874 1.00 0.44 C HETATM 1224 NC HEC A 82 -3.520 -5.135 -2.278 1.00 0.24 N HETATM 1225 C1C HEC A 82 -2.630 -6.040 -1.768 1.00 0.26 C HETATM 1226 C2C HEC A 82 -2.737 -7.252 -2.414 1.00 0.28 C HETATM 1227 C3C HEC A 82 -3.717 -7.111 -3.354 1.00 0.27 C HETATM 1228 C4C HEC A 82 -4.187 -5.818 -3.255 1.00 0.25 C HETATM 1229 CMC HEC A 82 -1.913 -8.503 -2.142 1.00 0.32 C HETATM 1230 CAC HEC A 82 -4.181 -8.173 -4.328 1.00 0.32 C HETATM 1231 CBC HEC A 82 -4.759 -9.366 -3.568 1.00 0.38 C HETATM 1232 ND HEC A 82 -5.187 -3.034 -3.110 1.00 0.26 N HETATM 1233 C1D HEC A 82 -5.651 -3.983 -3.983 1.00 0.25 C HETATM 1234 C2D HEC A 82 -6.651 -3.464 -4.786 1.00 0.28 C HETATM 1235 C3D HEC A 82 -6.821 -2.156 -4.411 1.00 0.30 C HETATM 1236 C4D HEC A 82 -5.921 -1.912 -3.390 1.00 0.29 C HETATM 1237 CMD HEC A 82 -7.416 -4.201 -5.878 1.00 0.31 C HETATM 1238 CAD HEC A 82 -7.809 -1.163 -5.010 1.00 0.34 C HETATM 1239 CBD HEC A 82 -9.141 -1.243 -4.262 1.00 0.37 C HETATM 1240 CGD HEC A 82 -10.131 -0.256 -4.885 1.00 0.39 C HETATM 1241 O1D HEC A 82 -10.447 -0.357 -6.054 1.00 0.71 O HETATM 1242 O2D HEC A 82 -10.610 0.640 -4.219 1.00 0.88 O HETATM 0 HMD3 HEC A 82 -6.718 -4.551 -6.638 1.00 0.31 H new HETATM 0 HMD2 HEC A 82 -7.938 -5.054 -5.444 1.00 0.31 H new HETATM 0 HMD1 HEC A 82 -8.140 -3.526 -6.334 1.00 0.31 H new HETATM 0 HMC3 HEC A 82 -0.858 -8.287 -2.307 1.00 0.32 H new HETATM 0 HMC2 HEC A 82 -2.061 -8.819 -1.109 1.00 0.32 H new HETATM 0 HMC1 HEC A 82 -2.230 -9.300 -2.814 1.00 0.32 H new HETATM 0 HMB3 HEC A 82 0.507 -1.443 1.880 1.00 0.43 H new HETATM 0 HMB2 HEC A 82 -0.695 -1.931 3.099 1.00 0.43 H new HETATM 0 HMB1 HEC A 82 0.711 -2.971 2.770 1.00 0.43 H new HETATM 0 HMA3 HEC A 82 -2.838 2.582 0.171 1.00 0.49 H new HETATM 0 HMA2 HEC A 82 -4.039 2.097 1.393 1.00 0.49 H new HETATM 0 HMA1 HEC A 82 -2.427 1.343 1.381 1.00 0.49 H new HETATM 0 HBD2 HEC A 82 -9.539 -2.256 -4.313 1.00 0.37 H new HETATM 0 HBD1 HEC A 82 -8.993 -1.011 -3.207 1.00 0.37 H new HETATM 0 HBC3 HEC A 82 -3.994 -9.788 -2.917 1.00 0.38 H new HETATM 0 HBC2 HEC A 82 -5.607 -9.038 -2.966 1.00 0.38 H new HETATM 0 HBC1 HEC A 82 -5.090 -10.124 -4.278 1.00 0.38 H new HETATM 0 HBB3 HEC A 82 -0.022 -4.762 3.469 1.00 0.44 H new HETATM 0 HBB2 HEC A 82 -1.071 -6.081 2.898 1.00 0.44 H new HETATM 0 HBB1 HEC A 82 0.636 -6.405 3.285 1.00 0.44 H new HETATM 0 HBA2 HEC A 82 -6.717 1.872 0.409 1.00 0.83 H new HETATM 0 HBA1 HEC A 82 -5.276 2.850 0.600 1.00 0.83 H new HETATM 0 HAD2 HEC A 82 -7.406 -0.152 -4.947 1.00 0.34 H new HETATM 0 HAD1 HEC A 82 -7.961 -1.380 -6.067 1.00 0.34 H new HETATM 0 HAA2 HEC A 82 -4.909 2.802 -1.884 1.00 0.46 H new HETATM 0 HAA1 HEC A 82 -6.357 1.834 -2.082 1.00 0.46 H new HETATM 0 HHD HEC A 82 -5.631 -5.935 -4.786 1.00 0.25 H new HETATM 0 HHC HEC A 82 -1.090 -6.583 -0.444 1.00 0.28 H new HETATM 0 HHB HEC A 82 -1.816 -0.535 1.253 1.00 0.37 H new HETATM 0 HHA HEC A 82 -6.425 0.110 -3.054 1.00 0.33 H new CONECT 143 1222 CONECT 182 1230 CONECT 196 1200 CONECT 854 1200 CONECT 1200 196 854 1205 1216 CONECT 1200 1224 1232 CONECT 1201 1206 1236 1243 CONECT 1202 1209 1217 1244 CONECT 1203 1220 1225 1245 CONECT 1204 1228 1233 1246 CONECT 1205 1200 1206 1209 CONECT 1206 1201 1205 1207 CONECT 1207 1206 1208 1211 CONECT 1208 1207 1209 1210 CONECT 1209 1202 1205 1208 CONECT 1210 1208 1247 1248 1249 CONECT 1211 1207 1212 1250 1251 CONECT 1212 1211 1213 1252 1253 CONECT 1213 1212 1214 1215 CONECT 1214 1213 CONECT 1215 1213 CONECT 1216 1200 1217 1220 CONECT 1217 1202 1216 1218 CONECT 1218 1217 1219 1221 CONECT 1219 1218 1220 1222 CONECT 1220 1203 1216 1219 CONECT 1221 1218 1254 1255 1256 CONECT 1222 143 1219 1223 1257 CONECT 1223 1222 1258 1259 1260 CONECT 1224 1200 1225 1228 CONECT 1225 1203 1224 1226 CONECT 1226 1225 1227 1229 CONECT 1227 1226 1228 1230 CONECT 1228 1204 1224 1227 CONECT 1229 1226 1261 1262 1263 CONECT 1230 182 1227 1231 1264 CONECT 1231 1230 1265 1266 1267 CONECT 1232 1200 1233 1236 CONECT 1233 1204 1232 1234 CONECT 1234 1233 1235 1237 CONECT 1235 1234 1236 1238 CONECT 1236 1201 1232 1235 CONECT 1237 1234 1268 1269 1270 CONECT 1238 1235 1239 1271 1272 CONECT 1239 1238 1240 1273 1274 CONECT 1240 1239 1241 1242 CONECT 1241 1240 CONECT 1242 1240 CONECT 1243 1201 CONECT 1244 1202 CONECT 1245 1203 CONECT 1246 1204 CONECT 1247 1210 CONECT 1248 1210 CONECT 1249 1210 CONECT 1250 1211 CONECT 1251 1211 CONECT 1252 1212 CONECT 1253 1212 CONECT 1254 1221 CONECT 1255 1221 CONECT 1256 1221 CONECT 1257 1222 CONECT 1258 1223 CONECT 1259 1223 CONECT 1260 1223 CONECT 1261 1229 CONECT 1262 1229 CONECT 1263 1229 CONECT 1264 1230 CONECT 1265 1231 CONECT 1266 1231 CONECT 1267 1231 CONECT 1268 1237 CONECT 1269 1237 CONECT 1270 1237 CONECT 1271 1238 CONECT 1272 1238 CONECT 1273 1239 CONECT 1274 1239 END