USER MOD reduce.3.24.130724 H: found=0, std=0, add=514, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 515 hydrogens (44 hets) HEADER COMPLEX (TRANSFERASE/PEPTIDE) 04-AUG-96 1NLO TITLE STRUCTURE OF SIGNAL TRANSDUCTION PROTEIN, NMR, MINIMIZED TITLE 2 AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: C-SRC; COMPND 3 CHAIN: C; COMPND 4 FRAGMENT: SH3 DOMAIN; COMPND 5 EC: 2.7.1.112; COMPND 6 ENGINEERED: YES; COMPND 7 MOL_ID: 2; COMPND 8 MOLECULE: NL1 (MN7-MN2-MN1-PLPPLP); COMPND 9 CHAIN: N; COMPND 0 ENGINEERED: YES; COMPND 1 OTHER_DETAILS: LIGAND NL1 CONTAINS NON-PEPTIDE ELEMENTS SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: GALLUS GALLUS; SOURCE 3 ORGANISM_COMMON: CHICKEN; SOURCE 4 ORGANISM_TAXID: 9031; SOURCE 5 GENE: CHICKEN; SOURCE 6 EXPRESSION_SYSTEM: GST-FUSION; SOURCE 7 EXPRESSION_SYSTEM_PLASMID: PGEX-2T; SOURCE 8 EXPRESSION_SYSTEM_GENE: CHICKEN; SOURCE 9 MOL_ID: 2 KEYWDS SRC, SH3 DOMAIN, LIGANDS, NON-PEPTIDE ELEMENTS, COMPLEX KEYWDS 2 (TRANSFERASE/PEPTIDE) EXPDTA SOLUTION NMR AUTHOR S.FENG,T.M.KAPOOR,F.SHIRAI,A.P.COMBS,S.L.SCHREIBER REVDAT 2 24-FEB-09 1NLO 1 VERSN REVDAT 1 27-JAN-97 1NLO 0 JRNL AUTH S.FENG,T.M.KAPOOR,F.SHIRAI,A.P.COMBS,S.L.SCHREIBER JRNL TITL MOLECULAR BASIS FOR THE BINDING OF SH3 LIGANDS JRNL TITL 2 WITH NON-PEPTIDE ELEMENTS IDENTIFIED BY JRNL TITL 3 COMBINATORIAL SYNTHESIS. JRNL REF CHEM.BIOL. V. 3 661 1996 JRNL REFN ISSN 1074-5521 JRNL PMID 8807900 JRNL DOI 10.1016/S1074-5521(96)90134-9 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH A.P.COMBS,T.M.KAPOOR,S.FENG,J.K.CHEN, REMARK 1 AUTH 2 L.F.DAUDE-SNOW,S.L.SCHREIBER REMARK 1 TITL PROTEIN STRUCTURE-BASED COMBINATORIAL CHEMISTRY: REMARK 1 TITL 2 DISCOVERY OF NON-PEPTIDE BINDING ELEMENTS TO SRC REMARK 1 TITL 3 SH3 DOMAIN REMARK 1 REF J.AM.CHEM.SOC. V. 118 287 1996 REMARK 1 REFN ISSN 0002-7863 REMARK 1 REFERENCE 2 REMARK 1 AUTH S.FENG,C.KASAHARA,R.J.RICKLES,S.L.SCHREIBER REMARK 1 TITL SPECIFIC INTERACTIONS OUTSIDE THE PROLINE-RICH REMARK 1 TITL 2 CORE OF TWO CLASSES OF SRC HOMOLOGY 3 LIGANDS REMARK 1 REF PROC.NATL.ACAD.SCI.USA V. 92 12408 1995 REMARK 1 REFN ISSN 0027-8424 REMARK 1 REFERENCE 3 REMARK 1 AUTH H.YU,J.K.CHEN,S.FENG,D.C.DALGARNO,A.W.BRAUER, REMARK 1 AUTH 2 S.L.SCHREIBER REMARK 1 TITL STRUCTURAL BASIS FOR THE BINDING OF PROLINE-RICH REMARK 1 TITL 2 PEPTIDES TO SH3 DOMAINS REMARK 1 REF CELL(CAMBRIDGE,MASS.) V. 76 933 1994 REMARK 1 REFN ISSN 0092-8674 REMARK 1 REFERENCE 4 REMARK 1 AUTH S.FENG,J.K.CHEN,H.YU,J.A.SIMON,S.L.SCHREIBER REMARK 1 TITL TWO BINDING ORIENTATIONS FOR PEPTIDES TO THE SRC REMARK 1 TITL 2 SH3 DOMAIN: DEVELOPMENT OF A GENERAL MODEL FOR REMARK 1 TITL 3 SH3-LIGAND INTERACTIONS REMARK 1 REF SCIENCE V. 266 1241 1994 REMARK 1 REFN ISSN 0036-8075 REMARK 1 REFERENCE 5 REMARK 1 AUTH H.YU,M.K.ROSEN,T.B.SHIN,C.SEIDEL-DUGAN,J.S.BRUGGE, REMARK 1 AUTH 2 S.L.SCHREIBER REMARK 1 TITL SOLUTION STRUCTURE OF THE SH3 DOMAIN OF SRC AND REMARK 1 TITL 2 IDENTIFICATION OF ITS LIGAND-BINDING SITE REMARK 1 REF SCIENCE V. 258 1665 1992 REMARK 1 REFN ISSN 0036-8075 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1NLO 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) : NULL REMARK 210 PH : NULL REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : NULL REMARK 210 SAMPLE CONTENTS : NULL REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NULL REMARK 210 SPECTROMETER FIELD STRENGTH : NULL REMARK 210 SPECTROMETER MODEL : NULL REMARK 210 SPECTROMETER MANUFACTURER : NULL REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL REMARK 210 METHOD USED : NULL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : NULL REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : MINIMIZED AVERAGE 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 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 465 SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 RES C SSSEQI REMARK 465 GLY C 1 REMARK 465 SER C 2 REMARK 465 HIS C 3 REMARK 465 MET C 4 REMARK 465 GLY C 5 REMARK 465 GLY C 6 REMARK 465 VAL C 7 REMARK 465 THR C 8 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 ILE C 34 152.41 -49.30 REMARK 500 VAL C 35 -71.25 -127.44 REMARK 500 TYR C 55 176.06 -54.16 REMARK 500 LEU N 76 160.74 -46.55 REMARK 500 REMARK 500 REMARK: NULL DBREF 1NLO C 1 64 UNP P00525 SRC_AVISR 77 140 DBREF 1NLO N 71 81 PDB 1NLO 1NLO 71 81 SEQADV 1NLO SER C 2 UNP P00525 ALA 78 CONFLICT SEQADV 1NLO HIS C 3 UNP P00525 LEU 79 CONFLICT SEQADV 1NLO MET C 4 UNP P00525 ALA 80 CONFLICT SEQRES 1 C 64 GLY SER HIS MET GLY GLY VAL THR THR PHE VAL ALA LEU SEQRES 2 C 64 TYR ASP TYR GLU SER ARG THR GLU THR ASP LEU SER PHE SEQRES 3 C 64 LYS LYS GLY GLU ARG LEU GLN ILE VAL ASN ASN THR GLU SEQRES 4 C 64 GLY ASP TRP TRP LEU ALA HIS SER LEU THR THR GLY GLN SEQRES 5 C 64 THR GLY TYR ILE PRO SER ASN TYR VAL ALA PRO SER SEQRES 1 N 11 ACE MN7 MN2 MN1 PRO LEU PRO PRO LEU PRO NH2 HET ACE N 71 6 HET MN7 N 72 29 HET MN2 N 73 29 HET MN1 N 74 17 HET NH2 N 81 3 HETNAM ACE ACETYL GROUP HETNAM MN7 1-CARBOXY-4-ISOBUTYLAMINOMETHYLBENZENE HETNAM MN2 1-CARBOXYETHYLAMINOMETHYL-4-AMINOMETHYLBENZENE HETNAM MN1 4-CARBOXYPIPERIDINE HETNAM NH2 AMINO GROUP FORMUL 2 ACE C2 H4 O FORMUL 2 MN7 C12 H17 N O2 FORMUL 2 MN2 C11 H17 N2 O2 1+ FORMUL 2 MN1 C6 H11 N O2 FORMUL 2 NH2 H2 N HELIX 1 1 SER C 58 TYR C 60 5 3 SHEET 1 A 2 PHE C 10 ALA C 12 0 SHEET 2 A 2 VAL C 61 PRO C 63 -1 N ALA C 62 O VAL C 11 SHEET 1 B 3 THR C 53 PRO C 57 0 SHEET 2 B 3 TRP C 42 HIS C 46 -1 N ALA C 45 O GLY C 54 SHEET 3 B 3 GLN C 33 ASN C 36 -1 N ASN C 36 O LEU C 44 LINK C ACE N 71 N8 MN7 N 72 1555 1555 1.32 LINK C MN7 N 72 N8 MN2 N 73 1555 1555 1.31 LINK C MN2 N 73 N1 MN1 N 74 1555 1555 1.31 LINK C MN1 N 74 N PRO N 75 1555 1555 1.31 LINK N NH2 N 81 C PRO N 80 1555 1555 1.31 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: N 72 MN7 HN8 : N 72 MN7 N8 : N 71 ACE C :(H bumps) USER MOD NoAdj-H: N 73 MN2 HN8 : N 73 MN2 N8 : N 72 MN7 C :(H bumps) USER MOD NoAdj-H: N 74 MN1 HN1 : N 74 MN1 N1 : N 73 MN2 C :(H bumps) USER MOD Set 1.1: C 55 TYR OH : rot 165:sc= 0.378 USER MOD Set 1.2: N 73 MN2 N12 :NH3+ 146:sc= 0.404 (180deg=0) USER MOD Set 2.1: C 46 HIS :FLIP no HE2:sc= -0.168 F(o=-1.1,f=-0.17) USER MOD Set 2.2: C 53 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: C 20 THR OG1 : rot -47:sc= 2.24 USER MOD Set 3.2: C 22 THR OG1 : rot 81:sc= 1.2 USER MOD Single : C 9 THR OG1 : rot 26:sc= 0.596 USER MOD Single : C 14 TYR OH : rot 180:sc= 0 USER MOD Single : C 16 TYR OH : rot 111:sc= -0.306! USER MOD Single : C 18 SER OG : rot 180:sc= 0 USER MOD Single : C 25 SER OG : rot 180:sc= 0.0813 USER MOD Single : C 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 33 GLN : amide:sc= -1.94! C(o=-1.9!,f=-4.7!) USER MOD Single : C 36 ASN : amide:sc= -0.431 K(o=-0.43,f=-3.1!) USER MOD Single : C 37 ASN : amide:sc= -0.366 K(o=-0.37,f=-2.8!) USER MOD Single : C 38 THR OG1 : rot -30:sc= 0.395 USER MOD Single : C 47 SER OG : rot 180:sc= 0 USER MOD Single : C 49 THR OG1 : rot 180:sc= 0.00163 USER MOD Single : C 50 THR OG1 : rot 180:sc= 0.063 USER MOD Single : C 52 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : C 58 SER OG : rot -88:sc= 0.986 USER MOD Single : C 59 ASN : amide:sc= -10.5! C(o=-11!,f=-16!) USER MOD Single : C 60 TYR OH : rot -1:sc= 0.811 USER MOD Single : C 64 SER OG : rot 120:sc= -1.02 USER MOD ----------------------------------------------------------------- ATOM 1 N THR C 9 43.051 -0.923 7.497 1.00 1.40 N ATOM 2 CA THR C 9 42.505 0.155 6.624 1.00 0.70 C ATOM 3 C THR C 9 43.438 1.368 6.668 1.00 0.60 C ATOM 4 O THR C 9 43.302 2.238 7.505 1.00 0.77 O ATOM 5 CB THR C 9 41.116 0.561 7.124 1.00 1.38 C ATOM 6 OG1 THR C 9 40.453 -0.580 7.651 1.00 1.63 O ATOM 7 CG2 THR C 9 40.302 1.136 5.963 1.00 1.86 C ATOM 0 HA THR C 9 42.430 -0.209 5.599 1.00 0.70 H new ATOM 0 HB THR C 9 41.216 1.316 7.903 1.00 1.38 H new ATOM 0 HG1 THR C 9 41.117 -1.233 7.956 1.00 1.63 H new ATOM 0 HG21 THR C 9 39.313 1.425 6.320 1.00 1.86 H new ATOM 0 HG22 THR C 9 40.812 2.011 5.559 1.00 1.86 H new ATOM 0 HG23 THR C 9 40.200 0.383 5.182 1.00 1.86 H new ATOM 14 N PHE C 10 44.387 1.429 5.774 1.00 0.43 N ATOM 15 CA PHE C 10 45.332 2.582 5.764 1.00 0.33 C ATOM 16 C PHE C 10 45.109 3.416 4.498 1.00 0.34 C ATOM 17 O PHE C 10 44.307 3.074 3.652 1.00 0.43 O ATOM 18 CB PHE C 10 46.771 2.057 5.783 1.00 0.34 C ATOM 19 CG PHE C 10 47.188 1.766 7.206 1.00 0.35 C ATOM 20 CD1 PHE C 10 46.355 1.013 8.042 1.00 1.20 C ATOM 21 CD2 PHE C 10 48.408 2.253 7.690 1.00 1.31 C ATOM 22 CE1 PHE C 10 46.743 0.746 9.361 1.00 1.21 C ATOM 23 CE2 PHE C 10 48.795 1.987 9.009 1.00 1.34 C ATOM 24 CZ PHE C 10 47.962 1.234 9.845 1.00 0.45 C ATOM 0 H PHE C 10 44.549 0.730 5.049 1.00 0.43 H new ATOM 0 HA PHE C 10 45.158 3.204 6.642 1.00 0.33 H new ATOM 0 HB2 PHE C 10 46.846 1.152 5.180 1.00 0.34 H new ATOM 0 HB3 PHE C 10 47.443 2.792 5.340 1.00 0.34 H new ATOM 0 HD1 PHE C 10 45.413 0.638 7.670 1.00 1.20 H new ATOM 0 HD2 PHE C 10 49.051 2.834 7.046 1.00 1.31 H new ATOM 0 HE1 PHE C 10 46.101 0.163 10.005 1.00 1.21 H new ATOM 0 HE2 PHE C 10 49.736 2.363 9.382 1.00 1.34 H new ATOM 0 HZ PHE C 10 48.260 1.030 10.863 1.00 0.45 H new ATOM 34 N VAL C 11 45.815 4.507 4.361 1.00 0.34 N ATOM 35 CA VAL C 11 45.645 5.361 3.149 1.00 0.37 C ATOM 36 C VAL C 11 47.022 5.746 2.605 1.00 0.32 C ATOM 37 O VAL C 11 47.883 6.194 3.334 1.00 0.32 O ATOM 38 CB VAL C 11 44.873 6.628 3.519 1.00 0.44 C ATOM 39 CG1 VAL C 11 44.723 7.515 2.282 1.00 0.54 C ATOM 40 CG2 VAL C 11 43.487 6.244 4.041 1.00 0.59 C ATOM 0 H VAL C 11 46.502 4.844 5.036 1.00 0.34 H new ATOM 0 HA VAL C 11 45.091 4.809 2.390 1.00 0.37 H new ATOM 0 HB VAL C 11 45.416 7.172 4.292 1.00 0.44 H new ATOM 0 HG11 VAL C 11 44.173 8.418 2.546 1.00 0.54 H new ATOM 0 HG12 VAL C 11 45.710 7.788 1.908 1.00 0.54 H new ATOM 0 HG13 VAL C 11 44.179 6.972 1.509 1.00 0.54 H new ATOM 0 HG21 VAL C 11 42.935 7.146 4.305 1.00 0.59 H new ATOM 0 HG22 VAL C 11 42.945 5.700 3.267 1.00 0.59 H new ATOM 0 HG23 VAL C 11 43.593 5.612 4.923 1.00 0.59 H new ATOM 50 N ALA C 12 47.241 5.572 1.331 1.00 0.35 N ATOM 51 CA ALA C 12 48.568 5.924 0.754 1.00 0.32 C ATOM 52 C ALA C 12 48.705 7.444 0.647 1.00 0.33 C ATOM 53 O ALA C 12 48.240 8.053 -0.296 1.00 0.44 O ATOM 54 CB ALA C 12 48.707 5.306 -0.639 1.00 0.34 C ATOM 0 H ALA C 12 46.561 5.203 0.667 1.00 0.35 H new ATOM 0 HA ALA C 12 49.350 5.535 1.406 1.00 0.32 H new ATOM 0 HB1 ALA C 12 49.679 5.566 -1.057 1.00 0.34 H new ATOM 0 HB2 ALA C 12 48.622 4.222 -0.566 1.00 0.34 H new ATOM 0 HB3 ALA C 12 47.919 5.689 -1.287 1.00 0.34 H new ATOM 60 N LEU C 13 49.351 8.057 1.604 1.00 0.30 N ATOM 61 CA LEU C 13 49.540 9.534 1.559 1.00 0.33 C ATOM 62 C LEU C 13 49.887 9.954 0.133 1.00 0.32 C ATOM 63 O LEU C 13 49.518 11.020 -0.318 1.00 0.39 O ATOM 64 CB LEU C 13 50.689 9.925 2.491 1.00 0.37 C ATOM 65 CG LEU C 13 50.209 9.894 3.942 1.00 0.43 C ATOM 66 CD1 LEU C 13 51.413 10.006 4.880 1.00 0.52 C ATOM 67 CD2 LEU C 13 49.261 11.070 4.187 1.00 0.54 C ATOM 0 H LEU C 13 49.757 7.595 2.418 1.00 0.30 H new ATOM 0 HA LEU C 13 48.623 10.030 1.877 1.00 0.33 H new ATOM 0 HB2 LEU C 13 51.526 9.239 2.360 1.00 0.37 H new ATOM 0 HB3 LEU C 13 51.051 10.922 2.239 1.00 0.37 H new ATOM 0 HG LEU C 13 49.686 8.957 4.133 1.00 0.43 H new ATOM 0 HD11 LEU C 13 51.071 9.984 5.915 1.00 0.52 H new ATOM 0 HD12 LEU C 13 52.091 9.171 4.704 1.00 0.52 H new ATOM 0 HD13 LEU C 13 51.936 10.943 4.690 1.00 0.52 H new ATOM 0 HD21 LEU C 13 48.917 11.051 5.221 1.00 0.54 H new ATOM 0 HD22 LEU C 13 49.786 12.006 3.997 1.00 0.54 H new ATOM 0 HD23 LEU C 13 48.404 10.992 3.518 1.00 0.54 H new ATOM 79 N TYR C 14 50.604 9.127 -0.579 1.00 0.28 N ATOM 80 CA TYR C 14 50.986 9.489 -1.972 1.00 0.31 C ATOM 81 C TYR C 14 51.020 8.242 -2.852 1.00 0.33 C ATOM 82 O TYR C 14 51.084 7.129 -2.370 1.00 0.35 O ATOM 83 CB TYR C 14 52.381 10.112 -1.959 1.00 0.33 C ATOM 84 CG TYR C 14 52.573 10.900 -0.690 1.00 0.33 C ATOM 85 CD1 TYR C 14 51.838 12.068 -0.479 1.00 1.25 C ATOM 86 CD2 TYR C 14 53.503 10.474 0.266 1.00 1.26 C ATOM 87 CE1 TYR C 14 52.028 12.811 0.687 1.00 1.23 C ATOM 88 CE2 TYR C 14 53.693 11.216 1.436 1.00 1.33 C ATOM 89 CZ TYR C 14 52.955 12.387 1.647 1.00 0.48 C ATOM 90 OH TYR C 14 53.143 13.123 2.798 1.00 0.59 O ATOM 0 H TYR C 14 50.940 8.220 -0.257 1.00 0.28 H new ATOM 0 HA TYR C 14 50.254 10.192 -2.368 1.00 0.31 H new ATOM 0 HB2 TYR C 14 53.139 9.332 -2.032 1.00 0.33 H new ATOM 0 HB3 TYR C 14 52.508 10.762 -2.825 1.00 0.33 H new ATOM 0 HD1 TYR C 14 51.122 12.397 -1.218 1.00 1.25 H new ATOM 0 HD2 TYR C 14 54.074 9.572 0.100 1.00 1.26 H new ATOM 0 HE1 TYR C 14 51.459 13.715 0.849 1.00 1.23 H new ATOM 0 HE2 TYR C 14 54.408 10.886 2.176 1.00 1.33 H new ATOM 0 HH TYR C 14 53.821 12.689 3.357 1.00 0.59 H new ATOM 100 N ASP C 15 51.008 8.423 -4.145 1.00 0.41 N ATOM 101 CA ASP C 15 51.071 7.249 -5.056 1.00 0.46 C ATOM 102 C ASP C 15 52.464 6.635 -4.933 1.00 0.44 C ATOM 103 O ASP C 15 53.457 7.283 -5.200 1.00 0.49 O ATOM 104 CB ASP C 15 50.839 7.692 -6.506 1.00 0.53 C ATOM 105 CG ASP C 15 49.597 8.585 -6.591 1.00 0.90 C ATOM 106 OD1 ASP C 15 49.640 9.682 -6.061 1.00 1.79 O ATOM 107 OD2 ASP C 15 48.626 8.156 -7.192 1.00 1.17 O ATOM 0 H ASP C 15 50.957 9.331 -4.607 1.00 0.41 H new ATOM 0 HA ASP C 15 50.302 6.525 -4.786 1.00 0.46 H new ATOM 0 HB2 ASP C 15 51.711 8.233 -6.873 1.00 0.53 H new ATOM 0 HB3 ASP C 15 50.713 6.818 -7.146 1.00 0.53 H new ATOM 112 N TYR C 16 52.560 5.407 -4.512 1.00 0.48 N ATOM 113 CA TYR C 16 53.908 4.799 -4.359 1.00 0.47 C ATOM 114 C TYR C 16 54.272 3.985 -5.598 1.00 0.45 C ATOM 115 O TYR C 16 53.522 3.139 -6.041 1.00 0.44 O ATOM 116 CB TYR C 16 53.930 3.905 -3.121 1.00 0.47 C ATOM 117 CG TYR C 16 55.146 3.021 -3.127 1.00 0.45 C ATOM 118 CD1 TYR C 16 56.410 3.601 -3.109 1.00 1.32 C ATOM 119 CD2 TYR C 16 55.008 1.630 -3.141 1.00 1.14 C ATOM 120 CE1 TYR C 16 57.553 2.793 -3.106 1.00 1.34 C ATOM 121 CE2 TYR C 16 56.146 0.816 -3.137 1.00 1.13 C ATOM 122 CZ TYR C 16 57.421 1.398 -3.120 1.00 0.45 C ATOM 123 OH TYR C 16 58.544 0.596 -3.118 1.00 0.48 O ATOM 0 H TYR C 16 51.774 4.804 -4.270 1.00 0.48 H new ATOM 0 HA TYR C 16 54.642 5.596 -4.242 1.00 0.47 H new ATOM 0 HB2 TYR C 16 53.926 4.521 -2.221 1.00 0.47 H new ATOM 0 HB3 TYR C 16 53.029 3.292 -3.092 1.00 0.47 H new ATOM 0 HD1 TYR C 16 56.510 4.676 -3.097 1.00 1.32 H new ATOM 0 HD2 TYR C 16 54.024 1.184 -3.155 1.00 1.14 H new ATOM 0 HE1 TYR C 16 58.534 3.244 -3.093 1.00 1.34 H new ATOM 0 HE2 TYR C 16 56.042 -0.259 -3.147 1.00 1.13 H new ATOM 0 HH TYR C 16 58.611 0.129 -2.259 1.00 0.48 H new ATOM 133 N GLU C 17 55.430 4.230 -6.150 1.00 0.50 N ATOM 134 CA GLU C 17 55.866 3.467 -7.352 1.00 0.51 C ATOM 135 C GLU C 17 56.659 2.240 -6.895 1.00 0.45 C ATOM 136 O GLU C 17 57.708 2.358 -6.295 1.00 0.51 O ATOM 137 CB GLU C 17 56.753 4.352 -8.231 1.00 0.61 C ATOM 138 CG GLU C 17 56.430 4.094 -9.705 1.00 1.55 C ATOM 139 CD GLU C 17 56.910 5.276 -10.549 1.00 2.10 C ATOM 140 OE1 GLU C 17 57.466 6.200 -9.979 1.00 2.73 O ATOM 141 OE2 GLU C 17 56.713 5.237 -11.753 1.00 2.60 O ATOM 0 H GLU C 17 56.094 4.929 -5.818 1.00 0.50 H new ATOM 0 HA GLU C 17 54.995 3.154 -7.927 1.00 0.51 H new ATOM 0 HB2 GLU C 17 56.589 5.402 -7.990 1.00 0.61 H new ATOM 0 HB3 GLU C 17 57.804 4.140 -8.035 1.00 0.61 H new ATOM 0 HG2 GLU C 17 56.913 3.176 -10.038 1.00 1.55 H new ATOM 0 HG3 GLU C 17 55.357 3.954 -9.834 1.00 1.55 H new ATOM 148 N SER C 18 56.163 1.065 -7.165 1.00 0.48 N ATOM 149 CA SER C 18 56.880 -0.163 -6.739 1.00 0.45 C ATOM 150 C SER C 18 58.376 -0.018 -7.024 1.00 0.42 C ATOM 151 O SER C 18 58.779 0.452 -8.070 1.00 0.55 O ATOM 152 CB SER C 18 56.321 -1.357 -7.509 1.00 0.53 C ATOM 153 OG SER C 18 56.733 -1.277 -8.867 1.00 1.42 O ATOM 0 H SER C 18 55.288 0.904 -7.664 1.00 0.48 H new ATOM 0 HA SER C 18 56.739 -0.316 -5.669 1.00 0.45 H new ATOM 0 HB2 SER C 18 56.674 -2.288 -7.065 1.00 0.53 H new ATOM 0 HB3 SER C 18 55.233 -1.366 -7.447 1.00 0.53 H new ATOM 0 HG SER C 18 56.377 -2.044 -9.363 1.00 1.42 H new ATOM 159 N ARG C 19 59.203 -0.424 -6.099 1.00 0.46 N ATOM 160 CA ARG C 19 60.674 -0.318 -6.308 1.00 0.54 C ATOM 161 C ARG C 19 61.225 -1.693 -6.690 1.00 0.52 C ATOM 162 O ARG C 19 62.263 -1.808 -7.311 1.00 0.60 O ATOM 163 CB ARG C 19 61.341 0.156 -5.014 1.00 0.70 C ATOM 164 CG ARG C 19 61.008 1.631 -4.775 1.00 0.95 C ATOM 165 CD ARG C 19 62.302 2.425 -4.587 1.00 1.11 C ATOM 166 NE ARG C 19 62.187 3.736 -5.286 1.00 1.32 N ATOM 167 CZ ARG C 19 63.254 4.454 -5.511 1.00 1.79 C ATOM 168 NH1 ARG C 19 64.427 4.025 -5.127 1.00 2.38 N ATOM 169 NH2 ARG C 19 63.149 5.603 -6.121 1.00 2.22 N ATOM 0 H ARG C 19 58.921 -0.826 -5.205 1.00 0.46 H new ATOM 0 HA ARG C 19 60.881 0.397 -7.104 1.00 0.54 H new ATOM 0 HB2 ARG C 19 60.996 -0.446 -4.173 1.00 0.70 H new ATOM 0 HB3 ARG C 19 62.421 0.023 -5.080 1.00 0.70 H new ATOM 0 HG2 ARG C 19 60.445 2.029 -5.619 1.00 0.95 H new ATOM 0 HG3 ARG C 19 60.375 1.733 -3.893 1.00 0.95 H new ATOM 0 HD2 ARG C 19 62.494 2.582 -3.526 1.00 1.11 H new ATOM 0 HD3 ARG C 19 63.147 1.862 -4.983 1.00 1.11 H new ATOM 0 HE ARG C 19 61.273 4.073 -5.589 1.00 1.32 H new ATOM 0 HH11 ARG C 19 64.511 3.127 -4.650 1.00 2.38 H new ATOM 0 HH12 ARG C 19 65.259 4.588 -5.304 1.00 2.38 H new ATOM 0 HH21 ARG C 19 62.234 5.939 -6.421 1.00 2.22 H new ATOM 0 HH22 ARG C 19 63.982 6.165 -6.297 1.00 2.22 H new ATOM 183 N THR C 20 60.534 -2.737 -6.324 1.00 0.52 N ATOM 184 CA THR C 20 61.011 -4.107 -6.663 1.00 0.54 C ATOM 185 C THR C 20 59.823 -4.960 -7.109 1.00 0.50 C ATOM 186 O THR C 20 58.717 -4.478 -7.245 1.00 0.52 O ATOM 187 CB THR C 20 61.659 -4.741 -5.430 1.00 0.65 C ATOM 188 OG1 THR C 20 60.644 -5.184 -4.541 1.00 1.10 O ATOM 189 CG2 THR C 20 62.542 -3.708 -4.728 1.00 0.82 C ATOM 0 H THR C 20 59.658 -2.700 -5.804 1.00 0.52 H new ATOM 0 HA THR C 20 61.743 -4.050 -7.469 1.00 0.54 H new ATOM 0 HB THR C 20 62.271 -5.590 -5.735 1.00 0.65 H new ATOM 0 HG1 THR C 20 59.974 -4.477 -4.431 1.00 1.10 H new ATOM 0 HG21 THR C 20 63.003 -4.160 -3.850 1.00 0.82 H new ATOM 0 HG22 THR C 20 63.320 -3.369 -5.412 1.00 0.82 H new ATOM 0 HG23 THR C 20 61.933 -2.858 -4.421 1.00 0.82 H new ATOM 197 N GLU C 21 60.043 -6.225 -7.336 1.00 0.53 N ATOM 198 CA GLU C 21 58.925 -7.108 -7.771 1.00 0.54 C ATOM 199 C GLU C 21 58.244 -7.708 -6.539 1.00 0.54 C ATOM 200 O GLU C 21 57.704 -8.795 -6.585 1.00 0.90 O ATOM 201 CB GLU C 21 59.479 -8.235 -8.646 1.00 0.68 C ATOM 202 CG GLU C 21 58.393 -8.720 -9.608 1.00 1.56 C ATOM 203 CD GLU C 21 58.887 -9.961 -10.354 1.00 2.24 C ATOM 204 OE1 GLU C 21 58.779 -11.043 -9.801 1.00 2.91 O ATOM 205 OE2 GLU C 21 59.366 -9.808 -11.466 1.00 2.77 O ATOM 0 H GLU C 21 60.948 -6.685 -7.239 1.00 0.53 H new ATOM 0 HA GLU C 21 58.201 -6.527 -8.341 1.00 0.54 H new ATOM 0 HB2 GLU C 21 60.344 -7.882 -9.207 1.00 0.68 H new ATOM 0 HB3 GLU C 21 59.820 -9.060 -8.021 1.00 0.68 H new ATOM 0 HG2 GLU C 21 57.482 -8.953 -9.057 1.00 1.56 H new ATOM 0 HG3 GLU C 21 58.143 -7.932 -10.318 1.00 1.56 H new ATOM 212 N THR C 22 58.271 -7.011 -5.434 1.00 0.42 N ATOM 213 CA THR C 22 57.632 -7.551 -4.200 1.00 0.40 C ATOM 214 C THR C 22 56.634 -6.534 -3.632 1.00 0.28 C ATOM 215 O THR C 22 55.754 -6.881 -2.872 1.00 0.55 O ATOM 216 CB THR C 22 58.713 -7.834 -3.155 1.00 0.51 C ATOM 217 OG1 THR C 22 59.984 -7.490 -3.690 1.00 0.64 O ATOM 218 CG2 THR C 22 58.696 -9.318 -2.788 1.00 0.70 C ATOM 0 H THR C 22 58.707 -6.094 -5.333 1.00 0.42 H new ATOM 0 HA THR C 22 57.102 -8.471 -4.447 1.00 0.40 H new ATOM 0 HB THR C 22 58.520 -7.241 -2.261 1.00 0.51 H new ATOM 0 HG1 THR C 22 60.123 -6.524 -3.606 1.00 0.64 H new ATOM 0 HG21 THR C 22 59.467 -9.518 -2.044 1.00 0.70 H new ATOM 0 HG22 THR C 22 57.720 -9.581 -2.379 1.00 0.70 H new ATOM 0 HG23 THR C 22 58.889 -9.915 -3.679 1.00 0.70 H new ATOM 226 N ASP C 23 56.764 -5.284 -3.986 1.00 0.40 N ATOM 227 CA ASP C 23 55.819 -4.261 -3.450 1.00 0.34 C ATOM 228 C ASP C 23 54.804 -3.876 -4.526 1.00 0.41 C ATOM 229 O ASP C 23 55.024 -4.074 -5.704 1.00 0.56 O ATOM 230 CB ASP C 23 56.592 -3.010 -3.024 1.00 0.45 C ATOM 231 CG ASP C 23 57.995 -3.401 -2.561 1.00 1.09 C ATOM 232 OD1 ASP C 23 58.844 -3.605 -3.414 1.00 1.90 O ATOM 233 OD2 ASP C 23 58.197 -3.488 -1.361 1.00 1.85 O ATOM 0 H ASP C 23 57.479 -4.928 -4.620 1.00 0.40 H new ATOM 0 HA ASP C 23 55.299 -4.682 -2.589 1.00 0.34 H new ATOM 0 HB2 ASP C 23 56.656 -2.310 -3.857 1.00 0.45 H new ATOM 0 HB3 ASP C 23 56.062 -2.501 -2.219 1.00 0.45 H new ATOM 238 N LEU C 24 53.698 -3.317 -4.124 1.00 0.38 N ATOM 239 CA LEU C 24 52.666 -2.902 -5.112 1.00 0.51 C ATOM 240 C LEU C 24 52.589 -1.375 -5.130 1.00 0.48 C ATOM 241 O LEU C 24 52.600 -0.733 -4.099 1.00 0.54 O ATOM 242 CB LEU C 24 51.306 -3.476 -4.706 1.00 0.61 C ATOM 243 CG LEU C 24 51.071 -4.802 -5.431 1.00 0.72 C ATOM 244 CD1 LEU C 24 49.672 -5.324 -5.099 1.00 1.78 C ATOM 245 CD2 LEU C 24 51.185 -4.587 -6.941 1.00 1.28 C ATOM 0 H LEU C 24 53.464 -3.129 -3.149 1.00 0.38 H new ATOM 0 HA LEU C 24 52.930 -3.274 -6.102 1.00 0.51 H new ATOM 0 HB2 LEU C 24 51.272 -3.629 -3.627 1.00 0.61 H new ATOM 0 HB3 LEU C 24 50.514 -2.770 -4.953 1.00 0.61 H new ATOM 0 HG LEU C 24 51.818 -5.527 -5.109 1.00 0.72 H new ATOM 0 HD11 LEU C 24 49.504 -6.269 -5.616 1.00 1.78 H new ATOM 0 HD12 LEU C 24 49.587 -5.478 -4.023 1.00 1.78 H new ATOM 0 HD13 LEU C 24 48.926 -4.597 -5.421 1.00 1.78 H new ATOM 0 HD21 LEU C 24 51.017 -5.532 -7.457 1.00 1.28 H new ATOM 0 HD22 LEU C 24 50.438 -3.861 -7.263 1.00 1.28 H new ATOM 0 HD23 LEU C 24 52.181 -4.214 -7.181 1.00 1.28 H new ATOM 257 N SER C 25 52.512 -0.784 -6.289 1.00 0.43 N ATOM 258 CA SER C 25 52.439 0.702 -6.355 1.00 0.41 C ATOM 259 C SER C 25 51.011 1.153 -6.058 1.00 0.41 C ATOM 260 O SER C 25 50.059 0.619 -6.592 1.00 0.47 O ATOM 261 CB SER C 25 52.832 1.177 -7.753 1.00 0.46 C ATOM 262 OG SER C 25 53.163 0.054 -8.559 1.00 0.47 O ATOM 0 H SER C 25 52.496 -1.263 -7.190 1.00 0.43 H new ATOM 0 HA SER C 25 53.123 1.127 -5.620 1.00 0.41 H new ATOM 0 HB2 SER C 25 52.010 1.733 -8.204 1.00 0.46 H new ATOM 0 HB3 SER C 25 53.681 1.858 -7.692 1.00 0.46 H new ATOM 0 HG SER C 25 53.414 0.358 -9.456 1.00 0.47 H new ATOM 268 N PHE C 26 50.847 2.139 -5.219 1.00 0.39 N ATOM 269 CA PHE C 26 49.471 2.615 -4.914 1.00 0.41 C ATOM 270 C PHE C 26 49.338 4.089 -5.298 1.00 0.44 C ATOM 271 O PHE C 26 50.272 4.701 -5.774 1.00 0.45 O ATOM 272 CB PHE C 26 49.148 2.432 -3.426 1.00 0.40 C ATOM 273 CG PHE C 26 50.328 2.783 -2.548 1.00 0.31 C ATOM 274 CD1 PHE C 26 50.675 4.122 -2.361 1.00 1.15 C ATOM 275 CD2 PHE C 26 51.039 1.776 -1.880 1.00 1.13 C ATOM 276 CE1 PHE C 26 51.733 4.462 -1.512 1.00 1.12 C ATOM 277 CE2 PHE C 26 52.093 2.115 -1.025 1.00 1.19 C ATOM 278 CZ PHE C 26 52.440 3.458 -0.839 1.00 0.37 C ATOM 0 H PHE C 26 51.599 2.631 -4.736 1.00 0.39 H new ATOM 0 HA PHE C 26 48.763 2.023 -5.494 1.00 0.41 H new ATOM 0 HB2 PHE C 26 48.297 3.059 -3.159 1.00 0.40 H new ATOM 0 HB3 PHE C 26 48.853 1.399 -3.242 1.00 0.40 H new ATOM 0 HD1 PHE C 26 50.125 4.898 -2.873 1.00 1.15 H new ATOM 0 HD2 PHE C 26 50.773 0.739 -2.025 1.00 1.13 H new ATOM 0 HE1 PHE C 26 52.005 5.498 -1.375 1.00 1.12 H new ATOM 0 HE2 PHE C 26 52.639 1.340 -0.508 1.00 1.19 H new ATOM 0 HZ PHE C 26 53.252 3.720 -0.177 1.00 0.37 H new ATOM 288 N LYS C 27 48.177 4.660 -5.108 1.00 0.50 N ATOM 289 CA LYS C 27 47.976 6.092 -5.473 1.00 0.57 C ATOM 290 C LYS C 27 47.631 6.901 -4.220 1.00 0.50 C ATOM 291 O LYS C 27 47.434 6.356 -3.152 1.00 0.49 O ATOM 292 CB LYS C 27 46.831 6.205 -6.481 1.00 0.68 C ATOM 293 CG LYS C 27 47.243 5.552 -7.800 1.00 1.30 C ATOM 294 CD LYS C 27 46.006 5.347 -8.675 1.00 1.84 C ATOM 295 CE LYS C 27 46.053 6.313 -9.860 1.00 2.70 C ATOM 296 NZ LYS C 27 44.969 5.971 -10.824 1.00 3.26 N ATOM 0 H LYS C 27 47.359 4.195 -4.715 1.00 0.50 H new ATOM 0 HA LYS C 27 48.893 6.483 -5.915 1.00 0.57 H new ATOM 0 HB2 LYS C 27 45.937 5.721 -6.087 1.00 0.68 H new ATOM 0 HB3 LYS C 27 46.580 7.253 -6.645 1.00 0.68 H new ATOM 0 HG2 LYS C 27 47.968 6.180 -8.318 1.00 1.30 H new ATOM 0 HG3 LYS C 27 47.729 4.595 -7.608 1.00 1.30 H new ATOM 0 HD2 LYS C 27 45.967 4.318 -9.032 1.00 1.84 H new ATOM 0 HD3 LYS C 27 45.102 5.516 -8.090 1.00 1.84 H new ATOM 0 HE2 LYS C 27 45.934 7.339 -9.511 1.00 2.70 H new ATOM 0 HE3 LYS C 27 47.024 6.254 -10.352 1.00 2.70 H new ATOM 0 HZ1 LYS C 27 45.001 6.628 -11.630 1.00 3.26 H new ATOM 0 HZ2 LYS C 27 45.102 4.998 -11.165 1.00 3.26 H new ATOM 0 HZ3 LYS C 27 44.046 6.049 -10.351 1.00 3.26 H new ATOM 310 N LYS C 28 47.551 8.198 -4.344 1.00 0.59 N ATOM 311 CA LYS C 28 47.217 9.040 -3.161 1.00 0.61 C ATOM 312 C LYS C 28 45.722 8.926 -2.863 1.00 0.56 C ATOM 313 O LYS C 28 44.888 9.264 -3.679 1.00 0.77 O ATOM 314 CB LYS C 28 47.569 10.500 -3.454 1.00 0.78 C ATOM 315 CG LYS C 28 47.225 11.362 -2.238 1.00 0.97 C ATOM 316 CD LYS C 28 46.429 12.589 -2.689 1.00 1.36 C ATOM 317 CE LYS C 28 47.263 13.851 -2.463 1.00 1.71 C ATOM 318 NZ LYS C 28 46.539 15.030 -3.015 1.00 2.48 N ATOM 0 H LYS C 28 47.702 8.710 -5.213 1.00 0.59 H new ATOM 0 HA LYS C 28 47.788 8.697 -2.299 1.00 0.61 H new ATOM 0 HB2 LYS C 28 48.630 10.589 -3.688 1.00 0.78 H new ATOM 0 HB3 LYS C 28 47.019 10.849 -4.328 1.00 0.78 H new ATOM 0 HG2 LYS C 28 46.644 10.782 -1.521 1.00 0.97 H new ATOM 0 HG3 LYS C 28 48.138 11.674 -1.731 1.00 0.97 H new ATOM 0 HD2 LYS C 28 46.167 12.498 -3.743 1.00 1.36 H new ATOM 0 HD3 LYS C 28 45.494 12.654 -2.132 1.00 1.36 H new ATOM 0 HE2 LYS C 28 47.449 13.991 -1.398 1.00 1.71 H new ATOM 0 HE3 LYS C 28 48.235 13.749 -2.946 1.00 1.71 H new ATOM 0 HZ1 LYS C 28 47.106 15.888 -2.862 1.00 2.48 H new ATOM 0 HZ2 LYS C 28 46.383 14.896 -4.034 1.00 2.48 H new ATOM 0 HZ3 LYS C 28 45.622 15.130 -2.535 1.00 2.48 H new ATOM 332 N GLY C 29 45.375 8.451 -1.699 1.00 0.49 N ATOM 333 CA GLY C 29 43.933 8.314 -1.351 1.00 0.54 C ATOM 334 C GLY C 29 43.486 6.870 -1.583 1.00 0.52 C ATOM 335 O GLY C 29 42.366 6.503 -1.290 1.00 0.62 O ATOM 0 H GLY C 29 46.027 8.152 -0.974 1.00 0.49 H new ATOM 0 HA2 GLY C 29 43.771 8.593 -0.310 1.00 0.54 H new ATOM 0 HA3 GLY C 29 43.335 8.993 -1.959 1.00 0.54 H new ATOM 339 N GLU C 30 44.353 6.046 -2.107 1.00 0.48 N ATOM 340 CA GLU C 30 43.970 4.628 -2.354 1.00 0.55 C ATOM 341 C GLU C 30 43.980 3.863 -1.030 1.00 0.47 C ATOM 342 O GLU C 30 44.910 3.958 -0.254 1.00 0.51 O ATOM 343 CB GLU C 30 44.970 3.988 -3.319 1.00 0.64 C ATOM 344 CG GLU C 30 44.506 2.572 -3.667 1.00 0.70 C ATOM 345 CD GLU C 30 45.268 2.070 -4.895 1.00 0.72 C ATOM 346 OE1 GLU C 30 46.465 2.298 -4.960 1.00 0.92 O ATOM 347 OE2 GLU C 30 44.642 1.465 -5.750 1.00 1.42 O ATOM 0 H GLU C 30 45.306 6.293 -2.373 1.00 0.48 H new ATOM 0 HA GLU C 30 42.972 4.592 -2.790 1.00 0.55 H new ATOM 0 HB2 GLU C 30 45.053 4.588 -4.225 1.00 0.64 H new ATOM 0 HB3 GLU C 30 45.961 3.957 -2.866 1.00 0.64 H new ATOM 0 HG2 GLU C 30 44.677 1.905 -2.822 1.00 0.70 H new ATOM 0 HG3 GLU C 30 43.434 2.568 -3.865 1.00 0.70 H new ATOM 354 N ARG C 31 42.951 3.107 -0.764 1.00 0.52 N ATOM 355 CA ARG C 31 42.904 2.338 0.511 1.00 0.52 C ATOM 356 C ARG C 31 43.812 1.112 0.400 1.00 0.41 C ATOM 357 O ARG C 31 43.933 0.510 -0.648 1.00 0.56 O ATOM 358 CB ARG C 31 41.468 1.886 0.783 1.00 0.74 C ATOM 359 CG ARG C 31 40.594 3.108 1.075 1.00 1.02 C ATOM 360 CD ARG C 31 39.185 2.868 0.530 1.00 1.62 C ATOM 361 NE ARG C 31 38.255 3.892 1.084 1.00 1.88 N ATOM 362 CZ ARG C 31 38.307 5.125 0.656 1.00 2.57 C ATOM 363 NH1 ARG C 31 39.174 5.466 -0.259 1.00 3.17 N ATOM 364 NH2 ARG C 31 37.490 6.018 1.143 1.00 3.18 N ATOM 0 H ARG C 31 42.142 2.989 -1.373 1.00 0.52 H new ATOM 0 HA ARG C 31 43.246 2.971 1.330 1.00 0.52 H new ATOM 0 HB2 ARG C 31 41.077 1.344 -0.078 1.00 0.74 H new ATOM 0 HB3 ARG C 31 41.446 1.199 1.629 1.00 0.74 H new ATOM 0 HG2 ARG C 31 40.554 3.292 2.149 1.00 1.02 H new ATOM 0 HG3 ARG C 31 41.027 3.997 0.615 1.00 1.02 H new ATOM 0 HD2 ARG C 31 39.192 2.919 -0.559 1.00 1.62 H new ATOM 0 HD3 ARG C 31 38.845 1.868 0.800 1.00 1.62 H new ATOM 0 HE ARG C 31 37.576 3.630 1.799 1.00 1.88 H new ATOM 0 HH11 ARG C 31 39.813 4.769 -0.641 1.00 3.17 H new ATOM 0 HH12 ARG C 31 39.212 6.430 -0.591 1.00 3.17 H new ATOM 0 HH21 ARG C 31 36.812 5.753 1.857 1.00 3.18 H new ATOM 0 HH22 ARG C 31 37.530 6.981 0.810 1.00 3.18 H new ATOM 378 N LEU C 32 44.451 0.737 1.474 1.00 0.39 N ATOM 379 CA LEU C 32 45.350 -0.450 1.429 1.00 0.41 C ATOM 380 C LEU C 32 45.132 -1.301 2.681 1.00 0.37 C ATOM 381 O LEU C 32 45.347 -0.856 3.791 1.00 0.50 O ATOM 382 CB LEU C 32 46.807 0.016 1.378 1.00 0.59 C ATOM 383 CG LEU C 32 47.115 0.583 -0.008 1.00 0.66 C ATOM 384 CD1 LEU C 32 47.786 1.950 0.138 1.00 0.95 C ATOM 385 CD2 LEU C 32 48.056 -0.369 -0.750 1.00 0.85 C ATOM 0 H LEU C 32 44.389 1.201 2.380 1.00 0.39 H new ATOM 0 HA LEU C 32 45.126 -1.043 0.542 1.00 0.41 H new ATOM 0 HB2 LEU C 32 46.984 0.775 2.140 1.00 0.59 H new ATOM 0 HB3 LEU C 32 47.474 -0.818 1.598 1.00 0.59 H new ATOM 0 HG LEU C 32 46.188 0.691 -0.571 1.00 0.66 H new ATOM 0 HD11 LEU C 32 48.006 2.355 -0.850 1.00 0.95 H new ATOM 0 HD12 LEU C 32 47.118 2.629 0.668 1.00 0.95 H new ATOM 0 HD13 LEU C 32 48.713 1.842 0.700 1.00 0.95 H new ATOM 0 HD21 LEU C 32 48.276 0.034 -1.738 1.00 0.85 H new ATOM 0 HD22 LEU C 32 48.983 -0.476 -0.187 1.00 0.85 H new ATOM 0 HD23 LEU C 32 47.580 -1.344 -0.854 1.00 0.85 H new ATOM 397 N GLN C 33 44.705 -2.522 2.513 1.00 0.33 N ATOM 398 CA GLN C 33 44.473 -3.399 3.695 1.00 0.39 C ATOM 399 C GLN C 33 45.819 -3.838 4.275 1.00 0.35 C ATOM 400 O GLN C 33 46.370 -4.850 3.891 1.00 0.52 O ATOM 401 CB GLN C 33 43.672 -4.630 3.265 1.00 0.49 C ATOM 402 CG GLN C 33 42.210 -4.461 3.683 1.00 1.12 C ATOM 403 CD GLN C 33 41.592 -5.835 3.948 1.00 1.47 C ATOM 404 OE1 GLN C 33 41.519 -6.663 3.061 1.00 2.20 O ATOM 405 NE2 GLN C 33 41.140 -6.115 5.140 1.00 2.00 N ATOM 0 H GLN C 33 44.507 -2.950 1.609 1.00 0.33 H new ATOM 0 HA GLN C 33 43.914 -2.851 4.453 1.00 0.39 H new ATOM 0 HB2 GLN C 33 43.739 -4.761 2.185 1.00 0.49 H new ATOM 0 HB3 GLN C 33 44.090 -5.527 3.722 1.00 0.49 H new ATOM 0 HG2 GLN C 33 42.146 -3.843 4.579 1.00 1.12 H new ATOM 0 HG3 GLN C 33 41.654 -3.946 2.900 1.00 1.12 H new ATOM 0 HE21 GLN C 33 41.201 -5.421 5.885 1.00 2.00 H new ATOM 0 HE22 GLN C 33 40.726 -7.028 5.327 1.00 2.00 H new ATOM 414 N ILE C 34 46.353 -3.085 5.198 1.00 0.33 N ATOM 415 CA ILE C 34 47.663 -3.461 5.800 1.00 0.31 C ATOM 416 C ILE C 34 47.622 -4.929 6.227 1.00 0.33 C ATOM 417 O ILE C 34 46.577 -5.469 6.533 1.00 0.53 O ATOM 418 CB ILE C 34 47.938 -2.579 7.020 1.00 0.33 C ATOM 419 CG1 ILE C 34 48.262 -1.157 6.555 1.00 0.39 C ATOM 420 CG2 ILE C 34 49.125 -3.143 7.805 1.00 0.36 C ATOM 421 CD1 ILE C 34 49.606 -1.152 5.823 1.00 0.41 C ATOM 0 H ILE C 34 45.939 -2.226 5.561 1.00 0.33 H new ATOM 0 HA ILE C 34 48.456 -3.318 5.066 1.00 0.31 H new ATOM 0 HB ILE C 34 47.057 -2.562 7.662 1.00 0.33 H new ATOM 0 HG12 ILE C 34 47.475 -0.791 5.895 1.00 0.39 H new ATOM 0 HG13 ILE C 34 48.300 -0.483 7.411 1.00 0.39 H new ATOM 0 HG21 ILE C 34 49.319 -2.513 8.673 1.00 0.36 H new ATOM 0 HG22 ILE C 34 48.894 -4.156 8.135 1.00 0.36 H new ATOM 0 HG23 ILE C 34 50.008 -3.162 7.166 1.00 0.36 H new ATOM 0 HD11 ILE C 34 49.836 -0.139 5.492 1.00 0.41 H new ATOM 0 HD12 ILE C 34 50.389 -1.500 6.497 1.00 0.41 H new ATOM 0 HD13 ILE C 34 49.552 -1.813 4.958 1.00 0.41 H new ATOM 433 N VAL C 35 48.751 -5.579 6.250 1.00 0.37 N ATOM 434 CA VAL C 35 48.779 -7.012 6.659 1.00 0.40 C ATOM 435 C VAL C 35 49.815 -7.199 7.765 1.00 0.43 C ATOM 436 O VAL C 35 49.483 -7.416 8.913 1.00 0.59 O ATOM 437 CB VAL C 35 49.151 -7.880 5.455 1.00 0.38 C ATOM 438 CG1 VAL C 35 49.196 -9.349 5.879 1.00 0.45 C ATOM 439 CG2 VAL C 35 48.103 -7.700 4.354 1.00 0.40 C ATOM 0 H VAL C 35 49.657 -5.180 6.003 1.00 0.37 H new ATOM 0 HA VAL C 35 47.796 -7.308 7.026 1.00 0.40 H new ATOM 0 HB VAL C 35 50.129 -7.580 5.080 1.00 0.38 H new ATOM 0 HG11 VAL C 35 49.461 -9.967 5.021 1.00 0.45 H new ATOM 0 HG12 VAL C 35 49.941 -9.479 6.664 1.00 0.45 H new ATOM 0 HG13 VAL C 35 48.218 -9.649 6.254 1.00 0.45 H new ATOM 0 HG21 VAL C 35 48.367 -8.318 3.496 1.00 0.40 H new ATOM 0 HG22 VAL C 35 47.125 -8.000 4.730 1.00 0.40 H new ATOM 0 HG23 VAL C 35 48.070 -6.653 4.051 1.00 0.40 H new ATOM 449 N ASN C 36 51.068 -7.109 7.426 1.00 0.40 N ATOM 450 CA ASN C 36 52.132 -7.274 8.454 1.00 0.49 C ATOM 451 C ASN C 36 52.900 -5.960 8.600 1.00 0.40 C ATOM 452 O ASN C 36 53.529 -5.493 7.670 1.00 0.41 O ATOM 453 CB ASN C 36 53.093 -8.383 8.024 1.00 0.64 C ATOM 454 CG ASN C 36 53.102 -9.487 9.083 1.00 1.17 C ATOM 455 OD1 ASN C 36 52.218 -9.555 9.913 1.00 1.76 O ATOM 456 ND2 ASN C 36 54.071 -10.361 9.089 1.00 1.84 N ATOM 0 H ASN C 36 51.403 -6.928 6.480 1.00 0.40 H new ATOM 0 HA ASN C 36 51.679 -7.541 9.409 1.00 0.49 H new ATOM 0 HB2 ASN C 36 52.787 -8.791 7.060 1.00 0.64 H new ATOM 0 HB3 ASN C 36 54.097 -7.979 7.895 1.00 0.64 H new ATOM 0 HD21 ASN C 36 54.086 -11.101 9.791 1.00 1.84 H new ATOM 0 HD22 ASN C 36 54.813 -10.304 8.392 1.00 1.84 H new ATOM 463 N ASN C 37 52.850 -5.358 9.756 1.00 0.43 N ATOM 464 CA ASN C 37 53.573 -4.072 9.959 1.00 0.43 C ATOM 465 C ASN C 37 54.639 -4.247 11.043 1.00 0.47 C ATOM 466 O ASN C 37 54.815 -3.400 11.896 1.00 0.75 O ATOM 467 CB ASN C 37 52.578 -2.992 10.390 1.00 0.52 C ATOM 468 CG ASN C 37 51.587 -3.583 11.394 1.00 1.07 C ATOM 469 OD1 ASN C 37 50.779 -4.421 11.046 1.00 1.94 O ATOM 470 ND2 ASN C 37 51.615 -3.180 12.635 1.00 1.59 N ATOM 0 H ASN C 37 52.339 -5.702 10.569 1.00 0.43 H new ATOM 0 HA ASN C 37 54.053 -3.775 9.026 1.00 0.43 H new ATOM 0 HB2 ASN C 37 53.108 -2.152 10.838 1.00 0.52 H new ATOM 0 HB3 ASN C 37 52.045 -2.606 9.521 1.00 0.52 H new ATOM 0 HD21 ASN C 37 50.959 -3.569 13.312 1.00 1.59 H new ATOM 0 HD22 ASN C 37 52.293 -2.477 12.928 1.00 1.59 H new ATOM 477 N THR C 38 55.351 -5.341 11.019 1.00 0.50 N ATOM 478 CA THR C 38 56.403 -5.568 12.051 1.00 0.52 C ATOM 479 C THR C 38 57.736 -5.885 11.367 1.00 0.48 C ATOM 480 O THR C 38 58.764 -5.982 12.008 1.00 0.63 O ATOM 481 CB THR C 38 55.998 -6.744 12.943 1.00 0.71 C ATOM 482 OG1 THR C 38 56.974 -6.923 13.959 1.00 0.84 O ATOM 483 CG2 THR C 38 55.897 -8.015 12.098 1.00 0.82 C ATOM 0 H THR C 38 55.250 -6.087 10.330 1.00 0.50 H new ATOM 0 HA THR C 38 56.512 -4.669 12.658 1.00 0.52 H new ATOM 0 HB THR C 38 55.031 -6.538 13.401 1.00 0.71 H new ATOM 0 HG1 THR C 38 57.850 -6.636 13.625 1.00 0.84 H new ATOM 0 HG21 THR C 38 55.609 -8.852 12.733 1.00 0.82 H new ATOM 0 HG22 THR C 38 55.147 -7.875 11.319 1.00 0.82 H new ATOM 0 HG23 THR C 38 56.863 -8.224 11.638 1.00 0.82 H new ATOM 491 N GLU C 39 57.730 -6.047 10.072 1.00 0.51 N ATOM 492 CA GLU C 39 58.998 -6.359 9.354 1.00 0.52 C ATOM 493 C GLU C 39 59.947 -5.163 9.451 1.00 0.42 C ATOM 494 O GLU C 39 61.153 -5.311 9.416 1.00 0.59 O ATOM 495 CB GLU C 39 58.692 -6.649 7.882 1.00 0.60 C ATOM 496 CG GLU C 39 59.952 -7.178 7.191 1.00 0.99 C ATOM 497 CD GLU C 39 60.217 -8.616 7.642 1.00 1.86 C ATOM 498 OE1 GLU C 39 59.399 -9.470 7.343 1.00 2.53 O ATOM 499 OE2 GLU C 39 61.235 -8.838 8.277 1.00 2.58 O ATOM 0 H GLU C 39 56.902 -5.977 9.480 1.00 0.51 H new ATOM 0 HA GLU C 39 59.467 -7.232 9.807 1.00 0.52 H new ATOM 0 HB2 GLU C 39 57.888 -7.381 7.804 1.00 0.60 H new ATOM 0 HB3 GLU C 39 58.346 -5.742 7.386 1.00 0.60 H new ATOM 0 HG2 GLU C 39 59.828 -7.142 6.109 1.00 0.99 H new ATOM 0 HG3 GLU C 39 60.806 -6.546 7.435 1.00 0.99 H new ATOM 506 N GLY C 40 59.413 -3.979 9.575 1.00 0.34 N ATOM 507 CA GLY C 40 60.285 -2.775 9.675 1.00 0.30 C ATOM 508 C GLY C 40 59.552 -1.563 9.098 1.00 0.26 C ATOM 509 O GLY C 40 58.445 -1.251 9.489 1.00 0.32 O ATOM 0 H GLY C 40 58.411 -3.793 9.611 1.00 0.34 H new ATOM 0 HA2 GLY C 40 60.550 -2.591 10.716 1.00 0.30 H new ATOM 0 HA3 GLY C 40 61.216 -2.942 9.133 1.00 0.30 H new ATOM 513 N ASP C 41 60.160 -0.878 8.169 1.00 0.28 N ATOM 514 CA ASP C 41 59.497 0.313 7.567 1.00 0.32 C ATOM 515 C ASP C 41 58.675 -0.119 6.351 1.00 0.28 C ATOM 516 O ASP C 41 58.120 0.698 5.643 1.00 0.40 O ATOM 517 CB ASP C 41 60.561 1.322 7.130 1.00 0.45 C ATOM 518 CG ASP C 41 61.236 1.921 8.365 1.00 0.67 C ATOM 519 OD1 ASP C 41 60.606 2.730 9.026 1.00 1.29 O ATOM 520 OD2 ASP C 41 62.371 1.560 8.629 1.00 1.31 O ATOM 0 H ASP C 41 61.087 -1.091 7.801 1.00 0.28 H new ATOM 0 HA ASP C 41 58.839 0.773 8.304 1.00 0.32 H new ATOM 0 HB2 ASP C 41 61.303 0.833 6.498 1.00 0.45 H new ATOM 0 HB3 ASP C 41 60.105 2.112 6.533 1.00 0.45 H new ATOM 525 N TRP C 42 58.591 -1.397 6.100 1.00 0.27 N ATOM 526 CA TRP C 42 57.804 -1.876 4.930 1.00 0.25 C ATOM 527 C TRP C 42 56.764 -2.896 5.398 1.00 0.24 C ATOM 528 O TRP C 42 57.090 -3.905 5.993 1.00 0.31 O ATOM 529 CB TRP C 42 58.747 -2.523 3.912 1.00 0.30 C ATOM 530 CG TRP C 42 59.559 -1.458 3.245 1.00 0.27 C ATOM 531 CD1 TRP C 42 60.622 -0.830 3.800 1.00 0.28 C ATOM 532 CD2 TRP C 42 59.392 -0.884 1.916 1.00 0.28 C ATOM 533 NE1 TRP C 42 61.119 0.093 2.896 1.00 0.28 N ATOM 534 CE2 TRP C 42 60.394 0.097 1.720 1.00 0.27 C ATOM 535 CE3 TRP C 42 58.479 -1.117 0.871 1.00 0.33 C ATOM 536 CZ2 TRP C 42 60.484 0.821 0.530 1.00 0.30 C ATOM 537 CZ3 TRP C 42 58.569 -0.390 -0.328 1.00 0.36 C ATOM 538 CH2 TRP C 42 59.569 0.577 -0.497 1.00 0.34 C ATOM 0 H TRP C 42 59.034 -2.130 6.655 1.00 0.27 H new ATOM 0 HA TRP C 42 57.294 -1.034 4.462 1.00 0.25 H new ATOM 0 HB2 TRP C 42 59.402 -3.238 4.409 1.00 0.30 H new ATOM 0 HB3 TRP C 42 58.174 -3.078 3.170 1.00 0.30 H new ATOM 0 HD1 TRP C 42 61.018 -1.018 4.787 1.00 0.28 H new ATOM 0 HE1 TRP C 42 61.922 0.696 3.076 1.00 0.28 H new ATOM 0 HE3 TRP C 42 57.704 -1.859 0.991 1.00 0.33 H new ATOM 0 HZ2 TRP C 42 61.256 1.565 0.404 1.00 0.30 H new ATOM 0 HZ3 TRP C 42 57.863 -0.578 -1.124 1.00 0.36 H new ATOM 0 HH2 TRP C 42 59.632 1.133 -1.421 1.00 0.34 H new ATOM 549 N TRP C 43 55.512 -2.635 5.140 1.00 0.25 N ATOM 550 CA TRP C 43 54.440 -3.577 5.573 1.00 0.26 C ATOM 551 C TRP C 43 53.794 -4.217 4.345 1.00 0.27 C ATOM 552 O TRP C 43 53.871 -3.700 3.251 1.00 0.28 O ATOM 553 CB TRP C 43 53.379 -2.800 6.351 1.00 0.26 C ATOM 554 CG TRP C 43 54.046 -1.893 7.330 1.00 0.26 C ATOM 555 CD1 TRP C 43 55.248 -2.115 7.909 1.00 0.30 C ATOM 556 CD2 TRP C 43 53.567 -0.626 7.854 1.00 0.26 C ATOM 557 NE1 TRP C 43 55.536 -1.061 8.757 1.00 0.32 N ATOM 558 CE2 TRP C 43 54.529 -0.116 8.756 1.00 0.30 C ATOM 559 CE3 TRP C 43 52.401 0.121 7.631 1.00 0.25 C ATOM 560 CZ2 TRP C 43 54.337 1.098 9.418 1.00 0.33 C ATOM 561 CZ3 TRP C 43 52.202 1.344 8.294 1.00 0.28 C ATOM 562 CH2 TRP C 43 53.169 1.831 9.186 1.00 0.32 C ATOM 0 H TRP C 43 55.183 -1.806 4.645 1.00 0.25 H new ATOM 0 HA TRP C 43 54.870 -4.355 6.204 1.00 0.26 H new ATOM 0 HB2 TRP C 43 52.761 -2.221 5.665 1.00 0.26 H new ATOM 0 HB3 TRP C 43 52.716 -3.491 6.872 1.00 0.26 H new ATOM 0 HD1 TRP C 43 55.879 -2.974 7.737 1.00 0.30 H new ATOM 0 HE1 TRP C 43 56.387 -0.990 9.314 1.00 0.32 H new ATOM 0 HE3 TRP C 43 51.651 -0.246 6.946 1.00 0.25 H new ATOM 0 HZ2 TRP C 43 55.085 1.468 10.104 1.00 0.33 H new ATOM 0 HZ3 TRP C 43 51.301 1.912 8.116 1.00 0.28 H new ATOM 0 HH2 TRP C 43 53.011 2.771 9.693 1.00 0.32 H new ATOM 573 N LEU C 44 53.148 -5.335 4.515 1.00 0.27 N ATOM 574 CA LEU C 44 52.492 -5.990 3.349 1.00 0.29 C ATOM 575 C LEU C 44 51.050 -5.492 3.239 1.00 0.30 C ATOM 576 O LEU C 44 50.230 -5.743 4.099 1.00 0.46 O ATOM 577 CB LEU C 44 52.511 -7.509 3.527 1.00 0.31 C ATOM 578 CG LEU C 44 52.111 -8.190 2.213 1.00 0.34 C ATOM 579 CD1 LEU C 44 53.195 -7.972 1.153 1.00 1.10 C ATOM 580 CD2 LEU C 44 51.945 -9.689 2.457 1.00 0.99 C ATOM 0 H LEU C 44 53.045 -5.822 5.405 1.00 0.27 H new ATOM 0 HA LEU C 44 53.033 -5.739 2.436 1.00 0.29 H new ATOM 0 HB2 LEU C 44 53.506 -7.837 3.829 1.00 0.31 H new ATOM 0 HB3 LEU C 44 51.824 -7.800 4.322 1.00 0.31 H new ATOM 0 HG LEU C 44 51.174 -7.760 1.859 1.00 0.34 H new ATOM 0 HD11 LEU C 44 52.899 -8.460 0.224 1.00 1.10 H new ATOM 0 HD12 LEU C 44 53.322 -6.904 0.977 1.00 1.10 H new ATOM 0 HD13 LEU C 44 54.136 -8.396 1.502 1.00 1.10 H new ATOM 0 HD21 LEU C 44 51.660 -10.180 1.526 1.00 0.99 H new ATOM 0 HD22 LEU C 44 52.887 -10.106 2.814 1.00 0.99 H new ATOM 0 HD23 LEU C 44 51.169 -9.852 3.205 1.00 0.99 H new ATOM 592 N ALA C 45 50.734 -4.783 2.191 1.00 0.37 N ATOM 593 CA ALA C 45 49.345 -4.268 2.041 1.00 0.36 C ATOM 594 C ALA C 45 48.634 -5.027 0.920 1.00 0.30 C ATOM 595 O ALA C 45 49.245 -5.454 -0.040 1.00 0.42 O ATOM 596 CB ALA C 45 49.387 -2.777 1.702 1.00 0.48 C ATOM 0 H ALA C 45 51.374 -4.539 1.435 1.00 0.37 H new ATOM 0 HA ALA C 45 48.803 -4.413 2.975 1.00 0.36 H new ATOM 0 HB1 ALA C 45 48.370 -2.400 1.592 1.00 0.48 H new ATOM 0 HB2 ALA C 45 49.890 -2.236 2.503 1.00 0.48 H new ATOM 0 HB3 ALA C 45 49.931 -2.631 0.769 1.00 0.48 H new ATOM 602 N HIS C 46 47.346 -5.197 1.035 1.00 0.31 N ATOM 603 CA HIS C 46 46.592 -5.926 -0.021 1.00 0.35 C ATOM 604 C HIS C 46 45.563 -4.982 -0.649 1.00 0.44 C ATOM 605 O HIS C 46 44.668 -4.495 0.013 1.00 0.47 O ATOM 606 CB HIS C 46 45.879 -7.129 0.605 1.00 0.43 C ATOM 607 CG HIS C 46 44.847 -7.663 -0.350 1.00 0.55 C ATOM 608 ND1 HIS C 46 43.480 -7.549 -0.380 1.00 0.71 N flip ATOM 609 CD2 HIS C 46 45.188 -8.427 -1.455 1.00 0.77 C flip ATOM 610 CE1 HIS C 46 42.977 -8.230 -1.484 1.00 0.79 C flip ATOM 611 NE2 HIS C 46 44.048 -8.740 -2.098 1.00 0.84 N flip ATOM 0 H HIS C 46 46.783 -4.862 1.816 1.00 0.31 H new ATOM 0 HA HIS C 46 47.279 -6.276 -0.792 1.00 0.35 H new ATOM 0 HB2 HIS C 46 46.603 -7.908 0.845 1.00 0.43 H new ATOM 0 HB3 HIS C 46 45.404 -6.835 1.541 1.00 0.43 H new ATOM 0 HD1 HIS C 46 42.918 -7.042 0.303 1.00 0.71 H new ATOM 0 HD2 HIS C 46 46.186 -8.718 -1.747 1.00 0.77 H new ATOM 0 HE1 HIS C 46 41.943 -8.326 -1.781 1.00 0.79 H new ATOM 619 N SER C 47 45.686 -4.718 -1.921 1.00 0.61 N ATOM 620 CA SER C 47 44.718 -3.804 -2.591 1.00 0.80 C ATOM 621 C SER C 47 43.377 -4.518 -2.769 1.00 0.90 C ATOM 622 O SER C 47 43.318 -5.645 -3.221 1.00 0.91 O ATOM 623 CB SER C 47 45.265 -3.399 -3.961 1.00 0.94 C ATOM 624 OG SER C 47 46.462 -2.653 -3.787 1.00 1.13 O ATOM 0 H SER C 47 46.415 -5.096 -2.526 1.00 0.61 H new ATOM 0 HA SER C 47 44.576 -2.914 -1.977 1.00 0.80 H new ATOM 0 HB2 SER C 47 45.460 -4.286 -4.564 1.00 0.94 H new ATOM 0 HB3 SER C 47 44.527 -2.804 -4.499 1.00 0.94 H new ATOM 0 HG SER C 47 46.816 -2.393 -4.663 1.00 1.13 H new ATOM 630 N LEU C 48 42.299 -3.872 -2.418 1.00 1.06 N ATOM 631 CA LEU C 48 40.962 -4.514 -2.567 1.00 1.24 C ATOM 632 C LEU C 48 40.393 -4.191 -3.950 1.00 1.44 C ATOM 633 O LEU C 48 39.546 -4.895 -4.464 1.00 1.62 O ATOM 634 CB LEU C 48 40.016 -3.976 -1.491 1.00 1.39 C ATOM 635 CG LEU C 48 40.616 -4.231 -0.108 1.00 1.22 C ATOM 636 CD1 LEU C 48 39.816 -3.465 0.947 1.00 1.52 C ATOM 637 CD2 LEU C 48 40.562 -5.729 0.200 1.00 1.17 C ATOM 0 H LEU C 48 42.286 -2.927 -2.034 1.00 1.06 H new ATOM 0 HA LEU C 48 41.063 -5.594 -2.457 1.00 1.24 H new ATOM 0 HB2 LEU C 48 39.853 -2.908 -1.637 1.00 1.39 H new ATOM 0 HB3 LEU C 48 39.043 -4.461 -1.572 1.00 1.39 H new ATOM 0 HG LEU C 48 41.652 -3.892 -0.093 1.00 1.22 H new ATOM 0 HD11 LEU C 48 40.245 -3.648 1.932 1.00 1.52 H new ATOM 0 HD12 LEU C 48 39.853 -2.398 0.728 1.00 1.52 H new ATOM 0 HD13 LEU C 48 38.780 -3.803 0.934 1.00 1.52 H new ATOM 0 HD21 LEU C 48 40.989 -5.913 1.186 1.00 1.17 H new ATOM 0 HD22 LEU C 48 39.526 -6.066 0.185 1.00 1.17 H new ATOM 0 HD23 LEU C 48 41.133 -6.276 -0.551 1.00 1.17 H new ATOM 649 N THR C 49 40.851 -3.131 -4.557 1.00 1.58 N ATOM 650 CA THR C 49 40.335 -2.761 -5.905 1.00 1.82 C ATOM 651 C THR C 49 40.628 -3.891 -6.894 1.00 1.73 C ATOM 652 O THR C 49 39.738 -4.417 -7.532 1.00 1.83 O ATOM 653 CB THR C 49 41.023 -1.479 -6.379 1.00 2.12 C ATOM 654 OG1 THR C 49 41.021 -0.525 -5.325 1.00 2.28 O ATOM 655 CG2 THR C 49 40.273 -0.912 -7.585 1.00 2.52 C ATOM 0 H THR C 49 41.561 -2.505 -4.177 1.00 1.58 H new ATOM 0 HA THR C 49 39.259 -2.598 -5.849 1.00 1.82 H new ATOM 0 HB THR C 49 42.051 -1.702 -6.666 1.00 2.12 H new ATOM 0 HG1 THR C 49 41.463 0.296 -5.626 1.00 2.28 H new ATOM 0 HG21 THR C 49 40.764 0.001 -7.922 1.00 2.52 H new ATOM 0 HG22 THR C 49 40.275 -1.644 -8.392 1.00 2.52 H new ATOM 0 HG23 THR C 49 39.245 -0.688 -7.301 1.00 2.52 H new ATOM 663 N THR C 50 41.870 -4.268 -7.029 1.00 1.70 N ATOM 664 CA THR C 50 42.217 -5.362 -7.980 1.00 1.76 C ATOM 665 C THR C 50 42.282 -6.693 -7.228 1.00 1.49 C ATOM 666 O THR C 50 41.859 -7.719 -7.724 1.00 1.70 O ATOM 667 CB THR C 50 43.577 -5.071 -8.618 1.00 2.04 C ATOM 668 OG1 THR C 50 44.353 -4.276 -7.733 1.00 2.68 O ATOM 669 CG2 THR C 50 43.375 -4.320 -9.935 1.00 2.60 C ATOM 0 H THR C 50 42.659 -3.866 -6.522 1.00 1.70 H new ATOM 0 HA THR C 50 41.455 -5.421 -8.757 1.00 1.76 H new ATOM 0 HB THR C 50 44.095 -6.010 -8.813 1.00 2.04 H new ATOM 0 HG1 THR C 50 45.225 -4.090 -8.140 1.00 2.68 H new ATOM 0 HG21 THR C 50 44.344 -4.113 -10.388 1.00 2.60 H new ATOM 0 HG22 THR C 50 42.779 -4.930 -10.614 1.00 2.60 H new ATOM 0 HG23 THR C 50 42.857 -3.381 -9.742 1.00 2.60 H new ATOM 677 N GLY C 51 42.809 -6.687 -6.034 1.00 1.21 N ATOM 678 CA GLY C 51 42.902 -7.952 -5.253 1.00 1.05 C ATOM 679 C GLY C 51 44.317 -8.523 -5.370 1.00 1.00 C ATOM 680 O GLY C 51 44.509 -9.719 -5.450 1.00 1.49 O ATOM 0 H GLY C 51 43.179 -5.860 -5.566 1.00 1.21 H new ATOM 0 HA2 GLY C 51 42.660 -7.764 -4.207 1.00 1.05 H new ATOM 0 HA3 GLY C 51 42.175 -8.675 -5.624 1.00 1.05 H new ATOM 684 N GLN C 52 45.309 -7.675 -5.379 1.00 0.89 N ATOM 685 CA GLN C 52 46.711 -8.169 -5.489 1.00 0.89 C ATOM 686 C GLN C 52 47.465 -7.845 -4.198 1.00 0.69 C ATOM 687 O GLN C 52 47.043 -7.020 -3.412 1.00 0.71 O ATOM 688 CB GLN C 52 47.402 -7.482 -6.670 1.00 1.16 C ATOM 689 CG GLN C 52 46.814 -8.003 -7.983 1.00 1.63 C ATOM 690 CD GLN C 52 47.762 -7.668 -9.136 1.00 2.38 C ATOM 691 OE1 GLN C 52 48.188 -6.539 -9.279 1.00 2.78 O ATOM 692 NE2 GLN C 52 48.113 -8.608 -9.970 1.00 3.19 N ATOM 0 H GLN C 52 45.209 -6.662 -5.315 1.00 0.89 H new ATOM 0 HA GLN C 52 46.707 -9.247 -5.648 1.00 0.89 H new ATOM 0 HB2 GLN C 52 47.269 -6.402 -6.604 1.00 1.16 H new ATOM 0 HB3 GLN C 52 48.474 -7.674 -6.639 1.00 1.16 H new ATOM 0 HG2 GLN C 52 46.663 -9.081 -7.924 1.00 1.63 H new ATOM 0 HG3 GLN C 52 45.837 -7.554 -8.160 1.00 1.63 H new ATOM 0 HE21 GLN C 52 47.756 -9.556 -9.850 1.00 3.19 H new ATOM 0 HE22 GLN C 52 48.745 -8.395 -10.742 1.00 3.19 H new ATOM 701 N THR C 53 48.579 -8.486 -3.971 1.00 0.60 N ATOM 702 CA THR C 53 49.356 -8.209 -2.730 1.00 0.47 C ATOM 703 C THR C 53 50.654 -7.489 -3.094 1.00 0.38 C ATOM 704 O THR C 53 51.160 -7.615 -4.191 1.00 0.54 O ATOM 705 CB THR C 53 49.687 -9.527 -2.023 1.00 0.66 C ATOM 706 OG1 THR C 53 48.512 -10.044 -1.414 1.00 0.81 O ATOM 707 CG2 THR C 53 50.755 -9.282 -0.954 1.00 0.67 C ATOM 0 H THR C 53 48.984 -9.188 -4.590 1.00 0.60 H new ATOM 0 HA THR C 53 48.763 -7.581 -2.065 1.00 0.47 H new ATOM 0 HB THR C 53 50.065 -10.245 -2.751 1.00 0.66 H new ATOM 0 HG1 THR C 53 48.722 -10.888 -0.963 1.00 0.81 H new ATOM 0 HG21 THR C 53 50.989 -10.221 -0.452 1.00 0.67 H new ATOM 0 HG22 THR C 53 51.656 -8.887 -1.424 1.00 0.67 H new ATOM 0 HG23 THR C 53 50.381 -8.564 -0.224 1.00 0.67 H new ATOM 715 N GLY C 54 51.199 -6.735 -2.181 1.00 0.33 N ATOM 716 CA GLY C 54 52.464 -6.013 -2.479 1.00 0.40 C ATOM 717 C GLY C 54 52.893 -5.198 -1.260 1.00 0.38 C ATOM 718 O GLY C 54 52.132 -4.418 -0.719 1.00 0.40 O ATOM 0 H GLY C 54 50.823 -6.588 -1.244 1.00 0.33 H new ATOM 0 HA2 GLY C 54 53.246 -6.724 -2.746 1.00 0.40 H new ATOM 0 HA3 GLY C 54 52.325 -5.355 -3.337 1.00 0.40 H new ATOM 722 N TYR C 55 54.109 -5.369 -0.824 1.00 0.38 N ATOM 723 CA TYR C 55 54.590 -4.602 0.349 1.00 0.39 C ATOM 724 C TYR C 55 54.371 -3.110 0.087 1.00 0.36 C ATOM 725 O TYR C 55 53.928 -2.718 -0.975 1.00 0.40 O ATOM 726 CB TYR C 55 56.076 -4.894 0.561 1.00 0.41 C ATOM 727 CG TYR C 55 56.249 -6.321 1.039 1.00 0.50 C ATOM 728 CD1 TYR C 55 55.646 -6.743 2.234 1.00 1.28 C ATOM 729 CD2 TYR C 55 57.015 -7.224 0.289 1.00 1.41 C ATOM 730 CE1 TYR C 55 55.810 -8.061 2.673 1.00 1.43 C ATOM 731 CE2 TYR C 55 57.177 -8.543 0.731 1.00 1.50 C ATOM 732 CZ TYR C 55 56.574 -8.961 1.923 1.00 0.95 C ATOM 733 OH TYR C 55 56.731 -10.261 2.358 1.00 1.21 O ATOM 0 H TYR C 55 54.789 -6.009 -1.233 1.00 0.38 H new ATOM 0 HA TYR C 55 54.042 -4.892 1.245 1.00 0.39 H new ATOM 0 HB2 TYR C 55 56.623 -4.742 -0.369 1.00 0.41 H new ATOM 0 HB3 TYR C 55 56.493 -4.201 1.292 1.00 0.41 H new ATOM 0 HD1 TYR C 55 55.055 -6.050 2.815 1.00 1.28 H new ATOM 0 HD2 TYR C 55 57.481 -6.902 -0.631 1.00 1.41 H new ATOM 0 HE1 TYR C 55 55.346 -8.384 3.593 1.00 1.43 H new ATOM 0 HE2 TYR C 55 57.767 -9.238 0.152 1.00 1.50 H new ATOM 0 HH TYR C 55 57.076 -10.812 1.625 1.00 1.21 H new ATOM 743 N ILE C 56 54.662 -2.275 1.043 1.00 0.40 N ATOM 744 CA ILE C 56 54.450 -0.813 0.842 1.00 0.36 C ATOM 745 C ILE C 56 55.293 -0.033 1.853 1.00 0.31 C ATOM 746 O ILE C 56 55.465 -0.465 2.975 1.00 0.33 O ATOM 747 CB ILE C 56 52.973 -0.486 1.066 1.00 0.40 C ATOM 748 CG1 ILE C 56 52.497 -1.150 2.359 1.00 0.48 C ATOM 749 CG2 ILE C 56 52.149 -1.012 -0.110 1.00 0.50 C ATOM 750 CD1 ILE C 56 52.139 -0.075 3.385 1.00 0.90 C ATOM 0 H ILE C 56 55.037 -2.539 1.954 1.00 0.40 H new ATOM 0 HA ILE C 56 54.743 -0.537 -0.171 1.00 0.36 H new ATOM 0 HB ILE C 56 52.847 0.594 1.142 1.00 0.40 H new ATOM 0 HG12 ILE C 56 51.630 -1.779 2.159 1.00 0.48 H new ATOM 0 HG13 ILE C 56 53.278 -1.800 2.755 1.00 0.48 H new ATOM 0 HG21 ILE C 56 51.096 -0.779 0.050 1.00 0.50 H new ATOM 0 HG22 ILE C 56 52.489 -0.541 -1.032 1.00 0.50 H new ATOM 0 HG23 ILE C 56 52.274 -2.092 -0.187 1.00 0.50 H new ATOM 0 HD11 ILE C 56 51.800 -0.549 4.306 1.00 0.90 H new ATOM 0 HD12 ILE C 56 53.017 0.536 3.594 1.00 0.90 H new ATOM 0 HD13 ILE C 56 51.344 0.556 2.988 1.00 0.90 H new ATOM 762 N PRO C 57 55.780 1.105 1.432 1.00 0.25 N ATOM 763 CA PRO C 57 56.592 1.978 2.294 1.00 0.20 C ATOM 764 C PRO C 57 55.680 2.707 3.287 1.00 0.21 C ATOM 765 O PRO C 57 54.680 3.288 2.916 1.00 0.22 O ATOM 766 CB PRO C 57 57.254 2.944 1.308 1.00 0.19 C ATOM 767 CG PRO C 57 56.379 2.937 0.034 1.00 0.21 C ATOM 768 CD PRO C 57 55.566 1.628 0.065 1.00 0.25 C ATOM 0 HA PRO C 57 57.330 1.448 2.895 1.00 0.20 H new ATOM 0 HB2 PRO C 57 57.317 3.947 1.730 1.00 0.19 H new ATOM 0 HB3 PRO C 57 58.273 2.629 1.081 1.00 0.19 H new ATOM 0 HG2 PRO C 57 55.718 3.803 0.013 1.00 0.21 H new ATOM 0 HG3 PRO C 57 56.998 2.987 -0.862 1.00 0.21 H new ATOM 0 HD2 PRO C 57 54.509 1.810 -0.132 1.00 0.25 H new ATOM 0 HD3 PRO C 57 55.914 0.924 -0.691 1.00 0.25 H new ATOM 776 N SER C 58 56.003 2.650 4.550 1.00 0.22 N ATOM 777 CA SER C 58 55.142 3.304 5.576 1.00 0.23 C ATOM 778 C SER C 58 55.209 4.830 5.461 1.00 0.25 C ATOM 779 O SER C 58 54.318 5.527 5.906 1.00 0.27 O ATOM 780 CB SER C 58 55.610 2.880 6.968 1.00 0.32 C ATOM 781 OG SER C 58 57.010 2.639 6.938 1.00 0.84 O ATOM 0 H SER C 58 56.829 2.177 4.917 1.00 0.22 H new ATOM 0 HA SER C 58 54.110 2.993 5.412 1.00 0.23 H new ATOM 0 HB2 SER C 58 55.379 3.658 7.695 1.00 0.32 H new ATOM 0 HB3 SER C 58 55.081 1.981 7.284 1.00 0.32 H new ATOM 0 HG SER C 58 57.176 1.706 6.689 1.00 0.84 H new ATOM 787 N ASN C 59 56.248 5.366 4.883 1.00 0.28 N ATOM 788 CA ASN C 59 56.343 6.843 4.770 1.00 0.32 C ATOM 789 C ASN C 59 55.362 7.347 3.708 1.00 0.30 C ATOM 790 O ASN C 59 55.059 8.521 3.639 1.00 0.38 O ATOM 791 CB ASN C 59 57.769 7.223 4.381 1.00 0.39 C ATOM 792 CG ASN C 59 58.036 6.782 2.946 1.00 0.38 C ATOM 793 OD1 ASN C 59 57.409 5.865 2.459 1.00 0.54 O ATOM 794 ND2 ASN C 59 58.948 7.399 2.246 1.00 0.42 N ATOM 0 H ASN C 59 57.031 4.846 4.487 1.00 0.28 H new ATOM 0 HA ASN C 59 56.091 7.300 5.727 1.00 0.32 H new ATOM 0 HB2 ASN C 59 57.909 8.300 4.474 1.00 0.39 H new ATOM 0 HB3 ASN C 59 58.481 6.750 5.057 1.00 0.39 H new ATOM 0 HD21 ASN C 59 59.136 7.111 1.286 1.00 0.42 H new ATOM 0 HD22 ASN C 59 59.473 8.170 2.659 1.00 0.42 H new ATOM 801 N TYR C 60 54.858 6.470 2.881 1.00 0.26 N ATOM 802 CA TYR C 60 53.896 6.911 1.832 1.00 0.27 C ATOM 803 C TYR C 60 52.471 6.550 2.259 1.00 0.27 C ATOM 804 O TYR C 60 51.516 6.847 1.567 1.00 0.41 O ATOM 805 CB TYR C 60 54.225 6.223 0.504 1.00 0.28 C ATOM 806 CG TYR C 60 55.006 7.176 -0.372 1.00 0.29 C ATOM 807 CD1 TYR C 60 56.201 7.731 0.097 1.00 1.18 C ATOM 808 CD2 TYR C 60 54.536 7.507 -1.651 1.00 1.23 C ATOM 809 CE1 TYR C 60 56.927 8.616 -0.709 1.00 1.19 C ATOM 810 CE2 TYR C 60 55.264 8.395 -2.457 1.00 1.27 C ATOM 811 CZ TYR C 60 56.459 8.948 -1.984 1.00 0.47 C ATOM 812 OH TYR C 60 57.177 9.821 -2.776 1.00 0.58 O ATOM 0 H TYR C 60 55.070 5.472 2.887 1.00 0.26 H new ATOM 0 HA TYR C 60 53.974 7.991 1.705 1.00 0.27 H new ATOM 0 HB2 TYR C 60 54.805 5.318 0.684 1.00 0.28 H new ATOM 0 HB3 TYR C 60 53.307 5.918 0.002 1.00 0.28 H new ATOM 0 HD1 TYR C 60 56.564 7.477 1.082 1.00 1.18 H new ATOM 0 HD2 TYR C 60 53.614 7.079 -2.015 1.00 1.23 H new ATOM 0 HE1 TYR C 60 57.850 9.043 -0.345 1.00 1.19 H new ATOM 0 HE2 TYR C 60 54.902 8.652 -3.442 1.00 1.27 H new ATOM 0 HH TYR C 60 57.972 10.125 -2.290 1.00 0.58 H new ATOM 822 N VAL C 61 52.317 5.920 3.396 1.00 0.22 N ATOM 823 CA VAL C 61 50.951 5.552 3.867 1.00 0.23 C ATOM 824 C VAL C 61 50.717 6.139 5.256 1.00 0.26 C ATOM 825 O VAL C 61 51.631 6.602 5.910 1.00 0.41 O ATOM 826 CB VAL C 61 50.810 4.029 3.932 1.00 0.23 C ATOM 827 CG1 VAL C 61 51.947 3.438 4.766 1.00 0.41 C ATOM 828 CG2 VAL C 61 49.475 3.661 4.578 1.00 0.44 C ATOM 0 H VAL C 61 53.078 5.646 4.017 1.00 0.22 H new ATOM 0 HA VAL C 61 50.215 5.951 3.168 1.00 0.23 H new ATOM 0 HB VAL C 61 50.851 3.627 2.920 1.00 0.23 H new ATOM 0 HG11 VAL C 61 51.841 2.354 4.809 1.00 0.41 H new ATOM 0 HG12 VAL C 61 52.903 3.692 4.309 1.00 0.41 H new ATOM 0 HG13 VAL C 61 51.908 3.846 5.776 1.00 0.41 H new ATOM 0 HG21 VAL C 61 49.379 2.576 4.622 1.00 0.44 H new ATOM 0 HG22 VAL C 61 49.434 4.070 5.587 1.00 0.44 H new ATOM 0 HG23 VAL C 61 48.658 4.074 3.986 1.00 0.44 H new ATOM 838 N ALA C 62 49.499 6.121 5.708 1.00 0.29 N ATOM 839 CA ALA C 62 49.196 6.676 7.057 1.00 0.32 C ATOM 840 C ALA C 62 47.966 5.969 7.638 1.00 0.38 C ATOM 841 O ALA C 62 47.049 5.631 6.915 1.00 0.49 O ATOM 842 CB ALA C 62 48.914 8.175 6.938 1.00 0.49 C ATOM 0 H ALA C 62 48.696 5.746 5.203 1.00 0.29 H new ATOM 0 HA ALA C 62 50.050 6.517 7.716 1.00 0.32 H new ATOM 0 HB1 ALA C 62 48.692 8.583 7.924 1.00 0.49 H new ATOM 0 HB2 ALA C 62 49.789 8.678 6.526 1.00 0.49 H new ATOM 0 HB3 ALA C 62 48.060 8.333 6.279 1.00 0.49 H new ATOM 848 N PRO C 63 47.984 5.768 8.932 1.00 0.43 N ATOM 849 CA PRO C 63 46.882 5.104 9.648 1.00 0.56 C ATOM 850 C PRO C 63 45.722 6.080 9.862 1.00 0.66 C ATOM 851 O PRO C 63 45.807 6.994 10.658 1.00 0.84 O ATOM 852 CB PRO C 63 47.512 4.704 10.985 1.00 0.66 C ATOM 853 CG PRO C 63 48.728 5.639 11.191 1.00 0.63 C ATOM 854 CD PRO C 63 49.105 6.184 9.800 1.00 0.49 C ATOM 0 HA PRO C 63 46.468 4.253 9.106 1.00 0.56 H new ATOM 0 HB2 PRO C 63 46.796 4.812 11.800 1.00 0.66 H new ATOM 0 HB3 PRO C 63 47.823 3.659 10.971 1.00 0.66 H new ATOM 0 HG2 PRO C 63 48.480 6.453 11.872 1.00 0.63 H new ATOM 0 HG3 PRO C 63 49.563 5.097 11.634 1.00 0.63 H new ATOM 0 HD2 PRO C 63 49.217 7.268 9.814 1.00 0.49 H new ATOM 0 HD3 PRO C 63 50.052 5.770 9.453 1.00 0.49 H new ATOM 862 N SER C 64 44.639 5.894 9.159 1.00 0.79 N ATOM 863 CA SER C 64 43.477 6.812 9.324 1.00 0.93 C ATOM 864 C SER C 64 42.644 6.367 10.528 1.00 1.55 C ATOM 865 O SER C 64 43.136 5.557 11.297 1.00 2.21 O ATOM 866 CB SER C 64 42.613 6.773 8.064 1.00 1.76 C ATOM 867 OG SER C 64 43.251 5.968 7.082 1.00 2.48 O ATOM 868 OXT SER C 64 41.530 6.844 10.662 1.00 2.27 O ATOM 0 H SER C 64 44.508 5.146 8.478 1.00 0.79 H new ATOM 0 HA SER C 64 43.837 7.828 9.486 1.00 0.93 H new ATOM 0 HB2 SER C 64 41.628 6.370 8.297 1.00 1.76 H new ATOM 0 HB3 SER C 64 42.462 7.782 7.681 1.00 1.76 H new ATOM 0 HG SER C 64 42.668 5.216 6.847 1.00 2.48 H new TER 874 SER C 64 HETATM 875 C ACE N 71 66.805 -3.289 -3.689 1.00 1.78 C HETATM 876 O ACE N 71 67.180 -3.633 -2.586 1.00 2.38 O HETATM 877 CH3 ACE N 71 67.383 -3.956 -4.942 1.00 2.47 C HETATM 0 H1 ACE N 71 66.579 -4.428 -5.506 1.00 2.47 H new HETATM 0 H2 ACE N 71 67.869 -3.204 -5.563 1.00 2.47 H new HETATM 0 H3 ACE N 71 68.112 -4.711 -4.649 1.00 2.47 H new HETATM 881 C1 MN7 N 72 61.785 -3.776 -1.409 1.00 0.50 C HETATM 882 C MN7 N 72 60.639 -4.457 -0.974 1.00 0.43 C HETATM 883 O1 MN7 N 72 59.952 -4.931 -1.856 1.00 0.51 O HETATM 884 C2 MN7 N 72 62.966 -4.480 -1.669 1.00 1.29 C HETATM 885 C3 MN7 N 72 64.111 -3.794 -2.095 1.00 1.38 C HETATM 886 C4 MN7 N 72 64.072 -2.404 -2.260 1.00 0.80 C HETATM 887 C5 MN7 N 72 62.891 -1.700 -2.001 1.00 1.34 C HETATM 888 C6 MN7 N 72 61.748 -2.386 -1.575 1.00 1.28 C HETATM 889 C7 MN7 N 72 65.306 -1.659 -2.713 1.00 1.01 C HETATM 890 N8 MN7 N 72 65.906 -2.349 -3.888 1.00 1.03 N HETATM 891 C9 MN7 N 72 65.477 -1.959 -5.270 1.00 1.56 C HETATM 892 C10 MN7 N 72 66.066 -0.590 -5.647 1.00 1.57 C HETATM 893 C11 MN7 N 72 64.935 0.434 -5.756 1.00 1.76 C HETATM 894 C12 MN7 N 72 67.063 -0.124 -4.579 1.00 2.05 C HETATM 0 H123 MN7 N 72 66.554 -0.039 -3.619 1.00 2.05 H new HETATM 0 H122 MN7 N 72 67.873 -0.848 -4.497 1.00 2.05 H new HETATM 0 H121 MN7 N 72 67.471 0.847 -4.861 1.00 2.05 H new HETATM 0 H113 MN7 N 72 64.229 0.117 -6.524 1.00 1.76 H new HETATM 0 H112 MN7 N 72 64.419 0.510 -4.799 1.00 1.76 H new HETATM 0 H111 MN7 N 72 65.349 1.406 -6.023 1.00 1.76 H new HETATM 0 H92 MN7 N 72 65.805 -2.713 -5.986 1.00 1.56 H new HETATM 0 H91 MN7 N 72 64.389 -1.921 -5.323 1.00 1.56 H new HETATM 0 H72 MN7 N 72 65.047 -0.633 -2.975 1.00 1.01 H new HETATM 0 H71 MN7 N 72 66.030 -1.608 -1.900 1.00 1.01 H new HETATM 0 H6 MN7 N 72 60.828 -1.838 -1.372 1.00 1.28 H new HETATM 0 H5 MN7 N 72 62.861 -0.618 -2.131 1.00 1.34 H new HETATM 0 H3 MN7 N 72 65.031 -4.342 -2.298 1.00 1.38 H new HETATM 0 H2 MN7 N 72 62.995 -5.562 -1.540 1.00 1.29 H new HETATM 0 H10 MN7 N 72 66.584 -0.681 -6.602 1.00 1.57 H new HETATM 910 C1 MN2 N 73 59.525 -6.588 1.363 1.00 0.48 C HETATM 911 C2 MN2 N 73 59.851 -7.669 0.538 1.00 1.30 C HETATM 912 C3 MN2 N 73 60.203 -8.899 1.104 1.00 1.37 C HETATM 913 C4 MN2 N 73 60.228 -9.048 2.495 1.00 0.63 C HETATM 914 C5 MN2 N 73 59.901 -7.966 3.321 1.00 1.13 C HETATM 915 C6 MN2 N 73 59.550 -6.735 2.754 1.00 1.14 C HETATM 916 C7 MN2 N 73 59.142 -5.264 0.751 1.00 0.47 C HETATM 917 N8 MN2 N 73 60.367 -4.546 0.304 1.00 0.39 N HETATM 918 C9 MN2 N 73 61.283 -3.939 1.312 1.00 0.38 C HETATM 919 C10 MN2 N 73 62.424 -4.915 1.611 1.00 0.40 C HETATM 920 C MN2 N 73 63.140 -4.492 2.897 1.00 0.43 C HETATM 921 O1 MN2 N 73 62.932 -5.087 3.935 1.00 0.48 O HETATM 922 C11 MN2 N 73 60.610 -10.375 3.106 1.00 0.76 C HETATM 923 N12 MN2 N 73 59.393 -11.040 3.651 1.00 1.67 N HETATM 0 HN23 MN2 N 73 59.479 -12.050 3.541 1.00 1.67 H new HETATM 0 HN22 MN2 N 73 59.296 -10.814 4.641 1.00 1.67 H new HETATM 0 HN21 MN2 N 73 58.570 -10.712 3.145 1.00 1.67 H new HETATM 0 H112 MN2 N 73 61.080 -11.011 2.356 1.00 0.76 H new HETATM 0 H111 MN2 N 73 61.342 -10.225 3.900 1.00 0.76 H new HETATM 0 H102 MN2 N 73 62.032 -5.927 1.717 1.00 0.40 H new HETATM 0 H101 MN2 N 73 63.129 -4.932 0.780 1.00 0.40 H new HETATM 0 H92 MN2 N 73 61.683 -2.998 0.936 1.00 0.38 H new HETATM 0 H91 MN2 N 73 60.736 -3.710 2.226 1.00 0.38 H new HETATM 0 H72 MN2 N 73 58.473 -5.423 -0.095 1.00 0.47 H new HETATM 0 H71 MN2 N 73 58.599 -4.660 1.478 1.00 0.47 H new HETATM 0 H6 MN2 N 73 59.296 -5.891 3.396 1.00 1.14 H new HETATM 0 H5 MN2 N 73 59.920 -8.082 4.405 1.00 1.13 H new HETATM 0 H3 MN2 N 73 60.458 -9.742 0.461 1.00 1.37 H new HETATM 0 H2 MN2 N 73 59.831 -7.553 -0.546 1.00 1.30 H new HETATM 939 N1 MN1 N 74 63.967 -3.475 2.800 1.00 0.40 N HETATM 940 C2 MN1 N 74 64.199 -2.765 1.504 1.00 0.37 C HETATM 941 C3 MN1 N 74 63.980 -1.268 1.730 1.00 0.32 C HETATM 942 C4 MN1 N 74 64.895 -0.801 2.866 1.00 0.34 C HETATM 943 C MN1 N 74 64.770 0.716 3.041 1.00 0.31 C HETATM 944 O1 MN1 N 74 64.024 1.182 3.879 1.00 0.29 O HETATM 945 C5 MN1 N 74 64.466 -1.500 4.158 1.00 0.39 C HETATM 946 C6 MN1 N 74 64.700 -3.004 4.006 1.00 0.45 C HETATM 0 H62 MN1 N 74 64.351 -3.533 4.893 1.00 0.45 H new HETATM 0 H61 MN1 N 74 65.765 -3.214 3.908 1.00 0.45 H new HETATM 0 H52 MN1 N 74 65.035 -1.113 5.003 1.00 0.39 H new HETATM 0 H51 MN1 N 74 63.414 -1.301 4.364 1.00 0.39 H new HETATM 0 H4 MN1 N 74 65.931 -1.048 2.632 1.00 0.34 H new HETATM 0 H32 MN1 N 74 64.198 -0.713 0.818 1.00 0.32 H new HETATM 0 H31 MN1 N 74 62.937 -1.073 1.981 1.00 0.32 H new HETATM 0 H22 MN1 N 74 65.211 -2.951 1.145 1.00 0.37 H new HETATM 0 H21 MN1 N 74 63.517 -3.137 0.740 1.00 0.37 H new ATOM 956 N PRO N 75 65.513 1.440 2.241 1.00 0.34 N ATOM 957 CA PRO N 75 65.522 2.913 2.282 1.00 0.35 C ATOM 958 C PRO N 75 64.264 3.480 1.616 1.00 0.33 C ATOM 959 O PRO N 75 64.190 3.603 0.410 1.00 0.40 O ATOM 960 CB PRO N 75 66.779 3.286 1.490 1.00 0.42 C ATOM 961 CG PRO N 75 67.097 2.075 0.581 1.00 0.45 C ATOM 962 CD PRO N 75 66.408 0.855 1.220 1.00 0.40 C ATOM 0 HA PRO N 75 65.529 3.313 3.296 1.00 0.35 H new ATOM 0 HB2 PRO N 75 66.611 4.184 0.896 1.00 0.42 H new ATOM 0 HB3 PRO N 75 67.612 3.498 2.160 1.00 0.42 H new ATOM 0 HG2 PRO N 75 66.729 2.242 -0.431 1.00 0.45 H new ATOM 0 HG3 PRO N 75 68.173 1.918 0.507 1.00 0.45 H new ATOM 0 HD2 PRO N 75 65.849 0.281 0.481 1.00 0.40 H new ATOM 0 HD3 PRO N 75 67.134 0.176 1.668 1.00 0.40 H new ATOM 970 N LEU N 76 63.279 3.834 2.396 1.00 0.32 N ATOM 971 CA LEU N 76 62.031 4.400 1.812 1.00 0.32 C ATOM 972 C LEU N 76 62.399 5.464 0.775 1.00 0.33 C ATOM 973 O LEU N 76 63.501 5.975 0.782 1.00 0.37 O ATOM 974 CB LEU N 76 61.195 5.037 2.926 1.00 0.35 C ATOM 975 CG LEU N 76 60.861 3.982 3.982 1.00 0.32 C ATOM 976 CD1 LEU N 76 60.856 4.627 5.369 1.00 0.43 C ATOM 977 CD2 LEU N 76 59.481 3.391 3.691 1.00 0.32 C ATOM 0 H LEU N 76 63.285 3.755 3.413 1.00 0.32 H new ATOM 0 HA LEU N 76 61.455 3.608 1.333 1.00 0.32 H new ATOM 0 HB2 LEU N 76 61.744 5.861 3.381 1.00 0.35 H new ATOM 0 HB3 LEU N 76 60.278 5.456 2.512 1.00 0.35 H new ATOM 0 HG LEU N 76 61.611 3.191 3.954 1.00 0.32 H new ATOM 0 HD11 LEU N 76 60.618 3.874 6.120 1.00 0.43 H new ATOM 0 HD12 LEU N 76 61.839 5.049 5.578 1.00 0.43 H new ATOM 0 HD13 LEU N 76 60.107 5.419 5.399 1.00 0.43 H new ATOM 0 HD21 LEU N 76 59.241 2.639 4.443 1.00 0.32 H new ATOM 0 HD22 LEU N 76 58.733 4.183 3.719 1.00 0.32 H new ATOM 0 HD23 LEU N 76 59.484 2.929 2.704 1.00 0.32 H new ATOM 989 N PRO N 77 61.464 5.767 -0.088 1.00 0.34 N ATOM 990 CA PRO N 77 61.662 6.770 -1.146 1.00 0.38 C ATOM 991 C PRO N 77 61.528 8.182 -0.568 1.00 0.39 C ATOM 992 O PRO N 77 61.167 8.347 0.581 1.00 0.40 O ATOM 993 CB PRO N 77 60.535 6.470 -2.140 1.00 0.42 C ATOM 994 CG PRO N 77 59.442 5.716 -1.347 1.00 0.40 C ATOM 995 CD PRO N 77 60.124 5.141 -0.091 1.00 0.36 C ATOM 0 HA PRO N 77 62.648 6.724 -1.607 1.00 0.38 H new ATOM 0 HB2 PRO N 77 60.139 7.391 -2.567 1.00 0.42 H new ATOM 0 HB3 PRO N 77 60.900 5.865 -2.970 1.00 0.42 H new ATOM 0 HG2 PRO N 77 58.629 6.389 -1.073 1.00 0.40 H new ATOM 0 HG3 PRO N 77 59.006 4.919 -1.950 1.00 0.40 H new ATOM 0 HD2 PRO N 77 59.567 5.388 0.813 1.00 0.36 H new ATOM 0 HD3 PRO N 77 60.192 4.054 -0.137 1.00 0.36 H new ATOM 1003 N PRO N 78 61.821 9.157 -1.386 1.00 0.43 N ATOM 1004 CA PRO N 78 61.742 10.574 -0.990 1.00 0.48 C ATOM 1005 C PRO N 78 60.281 11.021 -0.938 1.00 0.42 C ATOM 1006 O PRO N 78 59.597 11.055 -1.941 1.00 0.46 O ATOM 1007 CB PRO N 78 62.506 11.300 -2.101 1.00 0.59 C ATOM 1008 CG PRO N 78 62.491 10.357 -3.327 1.00 0.60 C ATOM 1009 CD PRO N 78 62.252 8.938 -2.781 1.00 0.50 C ATOM 0 HA PRO N 78 62.157 10.775 -0.002 1.00 0.48 H new ATOM 0 HB2 PRO N 78 62.034 12.253 -2.338 1.00 0.59 H new ATOM 0 HB3 PRO N 78 63.528 11.519 -1.791 1.00 0.59 H new ATOM 0 HG2 PRO N 78 61.705 10.642 -4.026 1.00 0.60 H new ATOM 0 HG3 PRO N 78 63.435 10.410 -3.870 1.00 0.60 H new ATOM 0 HD2 PRO N 78 61.489 8.413 -3.356 1.00 0.50 H new ATOM 0 HD3 PRO N 78 63.159 8.335 -2.828 1.00 0.50 H new ATOM 1017 N LEU N 79 59.791 11.352 0.226 1.00 0.47 N ATOM 1018 CA LEU N 79 58.369 11.779 0.332 1.00 0.47 C ATOM 1019 C LEU N 79 58.126 13.009 -0.546 1.00 0.45 C ATOM 1020 O LEU N 79 59.031 13.773 -0.818 1.00 0.48 O ATOM 1021 CB LEU N 79 58.023 12.132 1.787 1.00 0.57 C ATOM 1022 CG LEU N 79 57.857 10.869 2.651 1.00 0.55 C ATOM 1023 CD1 LEU N 79 56.911 11.173 3.804 1.00 0.57 C ATOM 1024 CD2 LEU N 79 57.262 9.720 1.839 1.00 0.75 C ATOM 0 H LEU N 79 60.312 11.345 1.103 1.00 0.47 H new ATOM 0 HA LEU N 79 57.738 10.955 -0.001 1.00 0.47 H new ATOM 0 HB2 LEU N 79 58.809 12.760 2.207 1.00 0.57 H new ATOM 0 HB3 LEU N 79 57.102 12.714 1.812 1.00 0.57 H new ATOM 0 HG LEU N 79 58.841 10.577 3.017 1.00 0.55 H new ATOM 0 HD11 LEU N 79 56.790 10.282 4.420 1.00 0.57 H new ATOM 0 HD12 LEU N 79 57.324 11.979 4.410 1.00 0.57 H new ATOM 0 HD13 LEU N 79 55.941 11.476 3.409 1.00 0.57 H new ATOM 0 HD21 LEU N 79 57.156 8.841 2.475 1.00 0.75 H new ATOM 0 HD22 LEU N 79 56.283 10.012 1.458 1.00 0.75 H new ATOM 0 HD23 LEU N 79 57.921 9.486 1.003 1.00 0.75 H new ATOM 1036 N PRO N 80 56.891 13.158 -0.950 1.00 0.47 N ATOM 1037 CA PRO N 80 56.448 14.281 -1.793 1.00 0.52 C ATOM 1038 C PRO N 80 56.272 15.546 -0.948 1.00 0.62 C ATOM 1039 O PRO N 80 55.599 15.531 0.064 1.00 1.27 O ATOM 1040 CB PRO N 80 55.102 13.800 -2.345 1.00 0.57 C ATOM 1041 CG PRO N 80 54.597 12.713 -1.382 1.00 0.58 C ATOM 1042 CD PRO N 80 55.817 12.207 -0.601 1.00 0.51 C ATOM 0 HA PRO N 80 57.159 14.538 -2.578 1.00 0.52 H new ATOM 0 HB2 PRO N 80 54.391 14.624 -2.406 1.00 0.57 H new ATOM 0 HB3 PRO N 80 55.216 13.402 -3.353 1.00 0.57 H new ATOM 0 HG2 PRO N 80 53.845 13.117 -0.704 1.00 0.58 H new ATOM 0 HG3 PRO N 80 54.126 11.898 -1.932 1.00 0.58 H new ATOM 0 HD2 PRO N 80 55.627 12.198 0.472 1.00 0.51 H new ATOM 0 HD3 PRO N 80 56.079 11.188 -0.887 1.00 0.51 H new HETATM 1050 N NH2 N 81 56.854 16.652 -1.324 1.00 1.26 N TER 1053 NH2 N 81 CONECT 875 876 877 890 CONECT 876 875 CONECT 877 875 878 879 880 CONECT 878 877 CONECT 879 877 CONECT 880 877 CONECT 881 882 884 888 CONECT 882 881 883 917 CONECT 883 882 CONECT 884 881 885 895 CONECT 885 884 886 896 CONECT 886 885 887 889 CONECT 887 886 888 897 CONECT 888 881 887 898 CONECT 889 886 890 899 900 CONECT 890 875 889 891 CONECT 891 890 892 901 902 CONECT 892 891 893 894 903 CONECT 893 892 904 905 906 CONECT 894 892 907 908 909 CONECT 895 884 CONECT 896 885 CONECT 897 887 CONECT 898 888 CONECT 899 889 CONECT 900 889 CONECT 901 891 CONECT 902 891 CONECT 903 892 CONECT 904 893 CONECT 905 893 CONECT 906 893 CONECT 907 894 CONECT 908 894 CONECT 909 894 CONECT 910 911 915 916 CONECT 911 910 912 924 CONECT 912 911 913 925 CONECT 913 912 914 922 CONECT 914 913 915 926 CONECT 915 910 914 927 CONECT 916 910 917 928 929 CONECT 917 882 916 918 CONECT 918 917 919 930 931 CONECT 919 918 920 932 933 CONECT 920 919 921 939 CONECT 921 920 CONECT 922 913 923 934 935 CONECT 923 922 936 937 938 CONECT 924 911 CONECT 925 912 CONECT 926 914 CONECT 927 915 CONECT 928 916 CONECT 929 916 CONECT 930 918 CONECT 931 918 CONECT 932 919 CONECT 933 919 CONECT 934 922 CONECT 935 922 CONECT 936 923 CONECT 937 923 CONECT 938 923 CONECT 939 920 940 946 CONECT 940 939 941 947 948 CONECT 941 940 942 949 950 CONECT 942 941 943 945 951 CONECT 943 942 944 956 CONECT 944 943 CONECT 945 942 946 952 953 CONECT 946 939 945 954 955 CONECT 947 940 CONECT 948 940 CONECT 949 941 CONECT 950 941 CONECT 951 942 CONECT 952 945 CONECT 953 945 CONECT 954 946 CONECT 955 946 CONECT 956 943 CONECT 1038 1050 CONECT 1050 1038 1051 1052 CONECT 1051 1050 CONECT 1052 1050 END