USER MOD reduce.3.24.130724 H: found=0, std=0, add=500, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 501 hydrogens (30 hets) HEADER COMPLEX (TRANSFERASE/PEPTIDE) 04-AUG-96 1NLP 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: NL2 (MN8-MN1-PLPPLP); COMPND 9 CHAIN: N; COMPND 0 ENGINEERED: YES; COMPND 1 OTHER_DETAILS: LIGAND NL2 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 1NLP 1 VERSN REVDAT 1 27-JAN-97 1NLP 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 1NLP 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 LEU C 13 -31.34 -38.76 REMARK 500 VAL C 35 -74.78 -113.38 REMARK 500 TYR C 55 174.75 -50.15 REMARK 500 LEU N 79 150.85 -43.00 REMARK 500 REMARK 500 REMARK: NULL DBREF 1NLP C 1 64 UNP P00525 SRC_AVISR 77 140 DBREF 1NLP N 72 81 PDB 1NLP 1NLP 72 81 SEQADV 1NLP SER C 2 UNP P00525 ALA 78 CONFLICT SEQADV 1NLP HIS C 3 UNP P00525 LEU 79 CONFLICT SEQADV 1NLP 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 10 ACE MN8 MN1 PRO LEU PRO PRO LEU PRO NH2 HET ACE N 72 6 HET MN8 N 73 36 HET MN1 N 74 17 HET NH2 N 81 3 HETNAM ACE ACETYL GROUP HETNAM MN8 2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE HETNAM MN1 4-CARBOXYPIPERIDINE HETNAM NH2 AMINO GROUP FORMUL 2 ACE C2 H4 O FORMUL 2 MN8 C16 H18 N2 O2 S 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 3 GLN C 52 PRO C 57 0 SHEET 2 A 3 TRP C 42 SER C 47 -1 N SER C 47 O GLN C 52 SHEET 3 A 3 LEU C 32 ASN C 36 -1 N ASN C 36 O LEU C 44 LINK C ACE N 72 N11 MN8 N 73 1555 1555 1.31 LINK C1 MN8 N 73 N1 MN1 N 74 1555 1555 1.32 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 73 MN8 HN1 : N 73 MN8 N11 : N 72 ACE C :(H bumps) USER MOD NoAdj-H: N 74 MN1 HN1 : N 74 MN1 N1 : N 73 MN8 C1 :(H bumps) USER MOD Set 1.1: C 46 HIS : no HE2:sc= -0.448 X(o=-0.45,f=-0.91) USER MOD Set 1.2: C 53 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: C 20 THR OG1 : rot -127:sc= 0.636 USER MOD Set 2.2: C 22 THR OG1 : rot 92:sc= 1.4 USER MOD Single : C 9 THR OG1 : rot 24:sc= 0.575 USER MOD Single : C 14 TYR OH : rot 180:sc= 0 USER MOD Single : C 16 TYR OH : rot 116:sc= 1.14 USER MOD Single : C 18 SER OG : rot 163:sc= 0.393 USER MOD Single : C 25 SER OG : rot 180:sc= 0.0403 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 :FLIP amide:sc= -0.0837 F(o=-1.3,f=-0.084) USER MOD Single : C 36 ASN : amide:sc= -0.322 K(o=-0.32,f=-2!) USER MOD Single : C 37 ASN : amide:sc= -0.898 K(o=-0.9,f=-6.3!) USER MOD Single : C 38 THR OG1 : rot -40:sc= 0.741 USER MOD Single : C 47 SER OG : rot 180:sc= 0 USER MOD Single : C 49 THR OG1 : rot 180:sc= 0.00619 USER MOD Single : C 50 THR OG1 : rot 180:sc= 0 USER MOD Single : C 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : C 55 TYR OH : rot 180:sc= -0.375 USER MOD Single : C 58 SER OG : rot 180:sc= 0 USER MOD Single : C 59 ASN : amide:sc= -6.25! C(o=-6.3!,f=-14!) USER MOD Single : C 60 TYR OH : rot -11:sc= -0.17! USER MOD Single : C 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR C 9 53.762 8.263 -8.197 1.00 1.31 N ATOM 2 CA THR C 9 52.494 7.515 -8.432 1.00 0.77 C ATOM 3 C THR C 9 52.801 6.023 -8.567 1.00 0.62 C ATOM 4 O THR C 9 53.232 5.559 -9.603 1.00 0.75 O ATOM 5 CB THR C 9 51.833 8.019 -9.717 1.00 1.28 C ATOM 6 OG1 THR C 9 52.063 9.414 -9.850 1.00 1.56 O ATOM 7 CG2 THR C 9 50.329 7.751 -9.658 1.00 1.77 C ATOM 0 HA THR C 9 51.818 7.673 -7.591 1.00 0.77 H new ATOM 0 HB THR C 9 52.259 7.497 -10.574 1.00 1.28 H new ATOM 0 HG1 THR C 9 52.870 9.662 -9.352 1.00 1.56 H new ATOM 0 HG21 THR C 9 49.859 8.110 -10.574 1.00 1.77 H new ATOM 0 HG22 THR C 9 50.154 6.680 -9.557 1.00 1.77 H new ATOM 0 HG23 THR C 9 49.900 8.271 -8.802 1.00 1.77 H new ATOM 14 N PHE C 10 52.584 5.268 -7.525 1.00 0.49 N ATOM 15 CA PHE C 10 52.865 3.807 -7.593 1.00 0.37 C ATOM 16 C PHE C 10 51.548 3.038 -7.738 1.00 0.33 C ATOM 17 O PHE C 10 50.477 3.610 -7.707 1.00 0.40 O ATOM 18 CB PHE C 10 53.572 3.366 -6.310 1.00 0.42 C ATOM 19 CG PHE C 10 55.066 3.521 -6.475 1.00 0.43 C ATOM 20 CD1 PHE C 10 55.581 4.586 -7.224 1.00 1.19 C ATOM 21 CD2 PHE C 10 55.936 2.600 -5.879 1.00 1.37 C ATOM 22 CE1 PHE C 10 56.966 4.729 -7.377 1.00 1.21 C ATOM 23 CE2 PHE C 10 57.321 2.744 -6.032 1.00 1.37 C ATOM 24 CZ PHE C 10 57.835 3.808 -6.781 1.00 0.49 C ATOM 0 H PHE C 10 52.224 5.600 -6.630 1.00 0.49 H new ATOM 0 HA PHE C 10 53.503 3.599 -8.452 1.00 0.37 H new ATOM 0 HB2 PHE C 10 53.225 3.964 -5.468 1.00 0.42 H new ATOM 0 HB3 PHE C 10 53.327 2.328 -6.086 1.00 0.42 H new ATOM 0 HD1 PHE C 10 54.911 5.297 -7.684 1.00 1.19 H new ATOM 0 HD2 PHE C 10 55.539 1.778 -5.301 1.00 1.37 H new ATOM 0 HE1 PHE C 10 57.363 5.550 -7.955 1.00 1.21 H new ATOM 0 HE2 PHE C 10 57.992 2.034 -5.572 1.00 1.37 H new ATOM 0 HZ PHE C 10 58.903 3.919 -6.899 1.00 0.49 H new ATOM 34 N VAL C 11 51.623 1.744 -7.894 1.00 0.34 N ATOM 35 CA VAL C 11 50.380 0.933 -8.040 1.00 0.37 C ATOM 36 C VAL C 11 50.428 -0.242 -7.061 1.00 0.32 C ATOM 37 O VAL C 11 51.427 -0.921 -6.942 1.00 0.34 O ATOM 38 CB VAL C 11 50.284 0.401 -9.471 1.00 0.44 C ATOM 39 CG1 VAL C 11 48.990 -0.399 -9.633 1.00 0.58 C ATOM 40 CG2 VAL C 11 50.283 1.576 -10.451 1.00 0.57 C ATOM 0 H VAL C 11 52.493 1.212 -7.927 1.00 0.34 H new ATOM 0 HA VAL C 11 49.510 1.553 -7.825 1.00 0.37 H new ATOM 0 HB VAL C 11 51.138 -0.245 -9.677 1.00 0.44 H new ATOM 0 HG11 VAL C 11 48.922 -0.778 -10.653 1.00 0.58 H new ATOM 0 HG12 VAL C 11 48.990 -1.236 -8.934 1.00 0.58 H new ATOM 0 HG13 VAL C 11 48.135 0.246 -9.428 1.00 0.58 H new ATOM 0 HG21 VAL C 11 50.215 1.199 -11.471 1.00 0.57 H new ATOM 0 HG22 VAL C 11 49.429 2.221 -10.245 1.00 0.57 H new ATOM 0 HG23 VAL C 11 51.205 2.146 -10.336 1.00 0.57 H new ATOM 50 N ALA C 12 49.361 -0.486 -6.354 1.00 0.32 N ATOM 51 CA ALA C 12 49.360 -1.614 -5.380 1.00 0.32 C ATOM 52 C ALA C 12 49.145 -2.939 -6.115 1.00 0.32 C ATOM 53 O ALA C 12 48.026 -3.349 -6.352 1.00 0.36 O ATOM 54 CB ALA C 12 48.237 -1.412 -4.362 1.00 0.35 C ATOM 0 H ALA C 12 48.491 0.045 -6.407 1.00 0.32 H new ATOM 0 HA ALA C 12 50.321 -1.639 -4.866 1.00 0.32 H new ATOM 0 HB1 ALA C 12 48.238 -2.238 -3.651 1.00 0.35 H new ATOM 0 HB2 ALA C 12 48.393 -0.474 -3.829 1.00 0.35 H new ATOM 0 HB3 ALA C 12 47.278 -1.380 -4.880 1.00 0.35 H new ATOM 60 N LEU C 13 50.211 -3.611 -6.466 1.00 0.31 N ATOM 61 CA LEU C 13 50.086 -4.919 -7.173 1.00 0.35 C ATOM 62 C LEU C 13 48.918 -5.708 -6.589 1.00 0.34 C ATOM 63 O LEU C 13 48.270 -6.471 -7.277 1.00 0.37 O ATOM 64 CB LEU C 13 51.379 -5.716 -6.991 1.00 0.40 C ATOM 65 CG LEU C 13 52.517 -5.018 -7.738 1.00 0.52 C ATOM 66 CD1 LEU C 13 53.842 -5.706 -7.409 1.00 0.67 C ATOM 67 CD2 LEU C 13 52.262 -5.100 -9.244 1.00 0.67 C ATOM 0 H LEU C 13 51.169 -3.307 -6.292 1.00 0.31 H new ATOM 0 HA LEU C 13 49.908 -4.743 -8.234 1.00 0.35 H new ATOM 0 HB2 LEU C 13 51.622 -5.799 -5.932 1.00 0.40 H new ATOM 0 HB3 LEU C 13 51.250 -6.730 -7.369 1.00 0.40 H new ATOM 0 HG LEU C 13 52.565 -3.973 -7.432 1.00 0.52 H new ATOM 0 HD11 LEU C 13 54.652 -5.208 -7.942 1.00 0.67 H new ATOM 0 HD12 LEU C 13 54.025 -5.650 -6.336 1.00 0.67 H new ATOM 0 HD13 LEU C 13 53.795 -6.751 -7.715 1.00 0.67 H new ATOM 0 HD21 LEU C 13 53.072 -4.603 -9.778 1.00 0.67 H new ATOM 0 HD22 LEU C 13 52.214 -6.146 -9.549 1.00 0.67 H new ATOM 0 HD23 LEU C 13 51.317 -4.610 -9.480 1.00 0.67 H new ATOM 79 N TYR C 14 48.643 -5.537 -5.326 1.00 0.34 N ATOM 80 CA TYR C 14 47.516 -6.295 -4.715 1.00 0.37 C ATOM 81 C TYR C 14 46.917 -5.513 -3.549 1.00 0.36 C ATOM 82 O TYR C 14 47.519 -4.599 -3.024 1.00 0.36 O ATOM 83 CB TYR C 14 48.047 -7.631 -4.206 1.00 0.39 C ATOM 84 CG TYR C 14 49.001 -8.194 -5.226 1.00 0.44 C ATOM 85 CD1 TYR C 14 48.498 -8.840 -6.360 1.00 1.39 C ATOM 86 CD2 TYR C 14 50.385 -8.069 -5.046 1.00 1.20 C ATOM 87 CE1 TYR C 14 49.376 -9.365 -7.312 1.00 1.45 C ATOM 88 CE2 TYR C 14 51.260 -8.592 -5.999 1.00 1.22 C ATOM 89 CZ TYR C 14 50.758 -9.241 -7.133 1.00 0.64 C ATOM 90 OH TYR C 14 51.626 -9.756 -8.075 1.00 0.77 O ATOM 0 H TYR C 14 49.144 -4.911 -4.696 1.00 0.34 H new ATOM 0 HA TYR C 14 46.740 -6.453 -5.464 1.00 0.37 H new ATOM 0 HB2 TYR C 14 48.553 -7.497 -3.250 1.00 0.39 H new ATOM 0 HB3 TYR C 14 47.223 -8.325 -4.036 1.00 0.39 H new ATOM 0 HD1 TYR C 14 47.431 -8.933 -6.500 1.00 1.39 H new ATOM 0 HD2 TYR C 14 50.774 -7.569 -4.171 1.00 1.20 H new ATOM 0 HE1 TYR C 14 48.988 -9.867 -8.186 1.00 1.45 H new ATOM 0 HE2 TYR C 14 52.327 -8.496 -5.861 1.00 1.22 H new ATOM 0 HH TYR C 14 52.550 -9.583 -7.798 1.00 0.77 H new ATOM 100 N ASP C 15 45.737 -5.880 -3.130 1.00 0.43 N ATOM 101 CA ASP C 15 45.104 -5.171 -1.987 1.00 0.43 C ATOM 102 C ASP C 15 45.934 -5.444 -0.737 1.00 0.39 C ATOM 103 O ASP C 15 46.111 -6.578 -0.338 1.00 0.43 O ATOM 104 CB ASP C 15 43.678 -5.690 -1.769 1.00 0.50 C ATOM 105 CG ASP C 15 42.947 -5.805 -3.109 1.00 0.98 C ATOM 106 OD1 ASP C 15 43.225 -6.743 -3.837 1.00 1.91 O ATOM 107 OD2 ASP C 15 42.111 -4.959 -3.380 1.00 1.21 O ATOM 0 H ASP C 15 45.186 -6.639 -3.530 1.00 0.43 H new ATOM 0 HA ASP C 15 45.061 -4.102 -2.194 1.00 0.43 H new ATOM 0 HB2 ASP C 15 43.708 -6.663 -1.278 1.00 0.50 H new ATOM 0 HB3 ASP C 15 43.135 -5.016 -1.107 1.00 0.50 H new ATOM 112 N TYR C 16 46.458 -4.426 -0.116 1.00 0.36 N ATOM 113 CA TYR C 16 47.282 -4.666 1.095 1.00 0.33 C ATOM 114 C TYR C 16 46.435 -4.478 2.352 1.00 0.34 C ATOM 115 O TYR C 16 45.846 -3.437 2.567 1.00 0.38 O ATOM 116 CB TYR C 16 48.468 -3.704 1.114 1.00 0.31 C ATOM 117 CG TYR C 16 49.110 -3.701 2.470 1.00 0.31 C ATOM 118 CD1 TYR C 16 49.569 -4.900 3.003 1.00 1.10 C ATOM 119 CD2 TYR C 16 49.256 -2.510 3.184 1.00 1.06 C ATOM 120 CE1 TYR C 16 50.177 -4.921 4.263 1.00 1.14 C ATOM 121 CE2 TYR C 16 49.864 -2.522 4.444 1.00 1.04 C ATOM 122 CZ TYR C 16 50.325 -3.730 4.985 1.00 0.35 C ATOM 123 OH TYR C 16 50.925 -3.745 6.228 1.00 0.39 O ATOM 0 H TYR C 16 46.352 -3.450 -0.392 1.00 0.36 H new ATOM 0 HA TYR C 16 47.655 -5.690 1.073 1.00 0.33 H new ATOM 0 HB2 TYR C 16 49.197 -3.999 0.359 1.00 0.31 H new ATOM 0 HB3 TYR C 16 48.134 -2.698 0.859 1.00 0.31 H new ATOM 0 HD1 TYR C 16 49.456 -5.817 2.444 1.00 1.10 H new ATOM 0 HD2 TYR C 16 48.900 -1.581 2.764 1.00 1.06 H new ATOM 0 HE1 TYR C 16 50.531 -5.853 4.678 1.00 1.14 H new ATOM 0 HE2 TYR C 16 49.978 -1.602 4.999 1.00 1.04 H new ATOM 0 HH TYR C 16 51.754 -3.223 6.198 1.00 0.39 H new ATOM 133 N GLU C 17 46.378 -5.481 3.184 1.00 0.34 N ATOM 134 CA GLU C 17 45.578 -5.368 4.438 1.00 0.37 C ATOM 135 C GLU C 17 46.498 -4.949 5.588 1.00 0.37 C ATOM 136 O GLU C 17 47.125 -5.772 6.225 1.00 0.58 O ATOM 137 CB GLU C 17 44.930 -6.717 4.763 1.00 0.43 C ATOM 138 CG GLU C 17 45.910 -7.849 4.448 1.00 1.48 C ATOM 139 CD GLU C 17 45.366 -9.165 5.008 1.00 2.04 C ATOM 140 OE1 GLU C 17 44.472 -9.723 4.394 1.00 2.73 O ATOM 141 OE2 GLU C 17 45.853 -9.591 6.042 1.00 2.49 O ATOM 0 H GLU C 17 46.851 -6.375 3.050 1.00 0.34 H new ATOM 0 HA GLU C 17 44.796 -4.620 4.304 1.00 0.37 H new ATOM 0 HB2 GLU C 17 44.646 -6.751 5.815 1.00 0.43 H new ATOM 0 HB3 GLU C 17 44.016 -6.842 4.182 1.00 0.43 H new ATOM 0 HG2 GLU C 17 46.053 -7.931 3.371 1.00 1.48 H new ATOM 0 HG3 GLU C 17 46.885 -7.632 4.883 1.00 1.48 H new ATOM 148 N SER C 18 46.587 -3.673 5.854 1.00 0.43 N ATOM 149 CA SER C 18 47.471 -3.196 6.956 1.00 0.45 C ATOM 150 C SER C 18 46.974 -3.743 8.297 1.00 0.48 C ATOM 151 O SER C 18 45.828 -4.122 8.439 1.00 0.62 O ATOM 152 CB SER C 18 47.451 -1.667 6.994 1.00 0.58 C ATOM 153 OG SER C 18 46.547 -1.231 8.001 1.00 1.44 O ATOM 0 H SER C 18 46.084 -2.939 5.354 1.00 0.43 H new ATOM 0 HA SER C 18 48.487 -3.548 6.780 1.00 0.45 H new ATOM 0 HB2 SER C 18 48.451 -1.284 7.197 1.00 0.58 H new ATOM 0 HB3 SER C 18 47.150 -1.272 6.024 1.00 0.58 H new ATOM 0 HG SER C 18 46.729 -0.293 8.220 1.00 1.44 H new ATOM 159 N ARG C 19 47.831 -3.786 9.282 1.00 0.63 N ATOM 160 CA ARG C 19 47.410 -4.308 10.614 1.00 0.83 C ATOM 161 C ARG C 19 47.714 -3.270 11.700 1.00 0.80 C ATOM 162 O ARG C 19 47.169 -3.319 12.785 1.00 1.02 O ATOM 163 CB ARG C 19 48.173 -5.599 10.921 1.00 1.08 C ATOM 164 CG ARG C 19 47.730 -6.698 9.952 1.00 1.39 C ATOM 165 CD ARG C 19 48.961 -7.416 9.395 1.00 1.92 C ATOM 166 NE ARG C 19 48.525 -8.542 8.521 1.00 2.62 N ATOM 167 CZ ARG C 19 48.091 -9.654 9.051 1.00 3.23 C ATOM 168 NH1 ARG C 19 48.041 -9.787 10.350 1.00 3.32 N ATOM 169 NH2 ARG C 19 47.709 -10.635 8.280 1.00 4.22 N ATOM 0 H ARG C 19 48.803 -3.483 9.222 1.00 0.63 H new ATOM 0 HA ARG C 19 46.339 -4.509 10.597 1.00 0.83 H new ATOM 0 HB2 ARG C 19 49.246 -5.430 10.830 1.00 1.08 H new ATOM 0 HB3 ARG C 19 47.985 -5.909 11.949 1.00 1.08 H new ATOM 0 HG2 ARG C 19 47.082 -7.409 10.464 1.00 1.39 H new ATOM 0 HG3 ARG C 19 47.148 -6.266 9.137 1.00 1.39 H new ATOM 0 HD2 ARG C 19 49.577 -6.718 8.828 1.00 1.92 H new ATOM 0 HD3 ARG C 19 49.576 -7.793 10.212 1.00 1.92 H new ATOM 0 HE ARG C 19 48.566 -8.444 7.507 1.00 2.62 H new ATOM 0 HH11 ARG C 19 48.341 -9.021 10.953 1.00 3.32 H new ATOM 0 HH12 ARG C 19 47.702 -10.657 10.761 1.00 3.32 H new ATOM 0 HH21 ARG C 19 47.750 -10.532 7.266 1.00 4.22 H new ATOM 0 HH22 ARG C 19 47.370 -11.505 8.691 1.00 4.22 H new ATOM 183 N THR C 20 48.579 -2.332 11.422 1.00 0.74 N ATOM 184 CA THR C 20 48.910 -1.301 12.446 1.00 0.87 C ATOM 185 C THR C 20 48.269 0.031 12.056 1.00 0.99 C ATOM 186 O THR C 20 47.673 0.161 11.004 1.00 1.17 O ATOM 187 CB THR C 20 50.429 -1.131 12.533 1.00 1.00 C ATOM 188 OG1 THR C 20 50.729 0.122 13.132 1.00 1.20 O ATOM 189 CG2 THR C 20 51.037 -1.187 11.131 1.00 1.02 C ATOM 0 H THR C 20 49.069 -2.236 10.533 1.00 0.74 H new ATOM 0 HA THR C 20 48.526 -1.619 13.415 1.00 0.87 H new ATOM 0 HB THR C 20 50.849 -1.935 13.138 1.00 1.00 H new ATOM 0 HG1 THR C 20 51.348 0.619 12.557 1.00 1.20 H new ATOM 0 HG21 THR C 20 52.118 -1.066 11.198 1.00 1.02 H new ATOM 0 HG22 THR C 20 50.808 -2.149 10.673 1.00 1.02 H new ATOM 0 HG23 THR C 20 50.619 -0.386 10.521 1.00 1.02 H new ATOM 197 N GLU C 21 48.382 1.022 12.897 1.00 1.30 N ATOM 198 CA GLU C 21 47.776 2.345 12.578 1.00 1.61 C ATOM 199 C GLU C 21 48.782 3.204 11.808 1.00 1.26 C ATOM 200 O GLU C 21 48.593 4.392 11.637 1.00 1.74 O ATOM 201 CB GLU C 21 47.393 3.054 13.880 1.00 2.17 C ATOM 202 CG GLU C 21 45.908 2.825 14.169 1.00 2.79 C ATOM 203 CD GLU C 21 45.539 3.485 15.499 1.00 3.42 C ATOM 204 OE1 GLU C 21 46.134 4.501 15.819 1.00 4.00 O ATOM 205 OE2 GLU C 21 44.668 2.963 16.176 1.00 3.79 O ATOM 0 H GLU C 21 48.868 0.972 13.792 1.00 1.30 H new ATOM 0 HA GLU C 21 46.887 2.196 11.965 1.00 1.61 H new ATOM 0 HB2 GLU C 21 47.997 2.675 14.704 1.00 2.17 H new ATOM 0 HB3 GLU C 21 47.598 4.121 13.799 1.00 2.17 H new ATOM 0 HG2 GLU C 21 45.302 3.241 13.364 1.00 2.79 H new ATOM 0 HG3 GLU C 21 45.695 1.757 14.210 1.00 2.79 H new ATOM 212 N THR C 22 49.850 2.617 11.340 1.00 0.66 N ATOM 213 CA THR C 22 50.861 3.407 10.581 1.00 0.49 C ATOM 214 C THR C 22 50.661 3.189 9.082 1.00 0.40 C ATOM 215 O THR C 22 50.673 4.121 8.304 1.00 0.69 O ATOM 216 CB THR C 22 52.270 2.952 10.967 1.00 0.72 C ATOM 217 OG1 THR C 22 52.223 1.606 11.421 1.00 1.20 O ATOM 218 CG2 THR C 22 52.819 3.848 12.076 1.00 0.86 C ATOM 0 H THR C 22 50.066 1.626 11.450 1.00 0.66 H new ATOM 0 HA THR C 22 50.739 4.463 10.820 1.00 0.49 H new ATOM 0 HB THR C 22 52.923 3.021 10.097 1.00 0.72 H new ATOM 0 HG1 THR C 22 52.380 1.001 10.667 1.00 1.20 H new ATOM 0 HG21 THR C 22 53.822 3.519 12.346 1.00 0.86 H new ATOM 0 HG22 THR C 22 52.858 4.879 11.725 1.00 0.86 H new ATOM 0 HG23 THR C 22 52.169 3.786 12.949 1.00 0.86 H new ATOM 226 N ASP C 23 50.491 1.963 8.667 1.00 0.48 N ATOM 227 CA ASP C 23 50.309 1.691 7.215 1.00 0.42 C ATOM 228 C ASP C 23 48.821 1.618 6.869 1.00 0.43 C ATOM 229 O ASP C 23 48.000 1.229 7.675 1.00 0.55 O ATOM 230 CB ASP C 23 50.982 0.364 6.854 1.00 0.52 C ATOM 231 CG ASP C 23 52.294 0.228 7.629 1.00 1.10 C ATOM 232 OD1 ASP C 23 52.234 0.131 8.844 1.00 1.68 O ATOM 233 OD2 ASP C 23 53.336 0.222 6.995 1.00 2.00 O ATOM 0 H ASP C 23 50.470 1.141 9.270 1.00 0.48 H new ATOM 0 HA ASP C 23 50.764 2.502 6.646 1.00 0.42 H new ATOM 0 HB2 ASP C 23 50.319 -0.468 7.092 1.00 0.52 H new ATOM 0 HB3 ASP C 23 51.175 0.322 5.782 1.00 0.52 H new ATOM 238 N LEU C 24 48.475 1.984 5.663 1.00 0.39 N ATOM 239 CA LEU C 24 47.048 1.934 5.242 1.00 0.46 C ATOM 240 C LEU C 24 46.837 0.714 4.344 1.00 0.44 C ATOM 241 O LEU C 24 47.768 0.192 3.764 1.00 0.54 O ATOM 242 CB LEU C 24 46.697 3.199 4.453 1.00 0.53 C ATOM 243 CG LEU C 24 46.382 4.344 5.417 1.00 0.60 C ATOM 244 CD1 LEU C 24 46.436 5.673 4.661 1.00 1.65 C ATOM 245 CD2 LEU C 24 44.981 4.151 5.997 1.00 1.25 C ATOM 0 H LEU C 24 49.124 2.317 4.950 1.00 0.39 H new ATOM 0 HA LEU C 24 46.411 1.867 6.124 1.00 0.46 H new ATOM 0 HB2 LEU C 24 47.528 3.476 3.805 1.00 0.53 H new ATOM 0 HB3 LEU C 24 45.839 3.009 3.808 1.00 0.53 H new ATOM 0 HG LEU C 24 47.114 4.351 6.225 1.00 0.60 H new ATOM 0 HD11 LEU C 24 46.212 6.491 5.346 1.00 1.65 H new ATOM 0 HD12 LEU C 24 47.433 5.813 4.242 1.00 1.65 H new ATOM 0 HD13 LEU C 24 45.702 5.663 3.855 1.00 1.65 H new ATOM 0 HD21 LEU C 24 44.756 4.967 6.684 1.00 1.25 H new ATOM 0 HD22 LEU C 24 44.250 4.146 5.188 1.00 1.25 H new ATOM 0 HD23 LEU C 24 44.936 3.203 6.533 1.00 1.25 H new ATOM 257 N SER C 25 45.623 0.260 4.218 1.00 0.39 N ATOM 258 CA SER C 25 45.359 -0.919 3.350 1.00 0.38 C ATOM 259 C SER C 25 44.892 -0.434 1.978 1.00 0.40 C ATOM 260 O SER C 25 44.056 0.441 1.875 1.00 0.44 O ATOM 261 CB SER C 25 44.266 -1.781 3.980 1.00 0.41 C ATOM 262 OG SER C 25 43.846 -1.186 5.201 1.00 0.44 O ATOM 0 H SER C 25 44.802 0.654 4.678 1.00 0.39 H new ATOM 0 HA SER C 25 46.270 -1.508 3.244 1.00 0.38 H new ATOM 0 HB2 SER C 25 43.421 -1.874 3.298 1.00 0.41 H new ATOM 0 HB3 SER C 25 44.641 -2.788 4.163 1.00 0.41 H new ATOM 0 HG SER C 25 43.143 -1.735 5.608 1.00 0.44 H new ATOM 268 N PHE C 26 45.415 -0.991 0.920 1.00 0.39 N ATOM 269 CA PHE C 26 44.974 -0.543 -0.430 1.00 0.42 C ATOM 270 C PHE C 26 44.418 -1.729 -1.218 1.00 0.43 C ATOM 271 O PHE C 26 44.331 -2.833 -0.719 1.00 0.43 O ATOM 272 CB PHE C 26 46.138 0.086 -1.203 1.00 0.40 C ATOM 273 CG PHE C 26 47.423 -0.675 -0.983 1.00 0.37 C ATOM 274 CD1 PHE C 26 47.599 -1.924 -1.580 1.00 1.30 C ATOM 275 CD2 PHE C 26 48.455 -0.110 -0.224 1.00 1.21 C ATOM 276 CE1 PHE C 26 48.807 -2.613 -1.422 1.00 1.28 C ATOM 277 CE2 PHE C 26 49.660 -0.802 -0.057 1.00 1.22 C ATOM 278 CZ PHE C 26 49.837 -2.052 -0.659 1.00 0.33 C ATOM 0 H PHE C 26 46.120 -1.728 0.931 1.00 0.39 H new ATOM 0 HA PHE C 26 44.194 0.208 -0.302 1.00 0.42 H new ATOM 0 HB2 PHE C 26 45.902 0.104 -2.267 1.00 0.40 H new ATOM 0 HB3 PHE C 26 46.268 1.121 -0.888 1.00 0.40 H new ATOM 0 HD1 PHE C 26 46.802 -2.359 -2.165 1.00 1.30 H new ATOM 0 HD2 PHE C 26 48.321 0.860 0.232 1.00 1.21 H new ATOM 0 HE1 PHE C 26 48.944 -3.577 -1.889 1.00 1.28 H new ATOM 0 HE2 PHE C 26 50.453 -0.371 0.536 1.00 1.22 H new ATOM 0 HZ PHE C 26 50.769 -2.584 -0.535 1.00 0.33 H new ATOM 288 N LYS C 27 44.030 -1.503 -2.445 1.00 0.49 N ATOM 289 CA LYS C 27 43.468 -2.611 -3.267 1.00 0.53 C ATOM 290 C LYS C 27 44.350 -2.843 -4.497 1.00 0.48 C ATOM 291 O LYS C 27 45.256 -2.082 -4.777 1.00 0.50 O ATOM 292 CB LYS C 27 42.053 -2.241 -3.714 1.00 0.62 C ATOM 293 CG LYS C 27 41.074 -2.508 -2.570 1.00 1.13 C ATOM 294 CD LYS C 27 39.691 -2.821 -3.142 1.00 1.53 C ATOM 295 CE LYS C 27 38.645 -1.949 -2.449 1.00 2.34 C ATOM 296 NZ LYS C 27 37.291 -2.284 -2.973 1.00 3.15 N ATOM 0 H LYS C 27 44.079 -0.598 -2.913 1.00 0.49 H new ATOM 0 HA LYS C 27 43.437 -3.524 -2.672 1.00 0.53 H new ATOM 0 HB2 LYS C 27 42.014 -1.191 -4.003 1.00 0.62 H new ATOM 0 HB3 LYS C 27 41.772 -2.824 -4.591 1.00 0.62 H new ATOM 0 HG2 LYS C 27 41.426 -3.343 -1.964 1.00 1.13 H new ATOM 0 HG3 LYS C 27 41.019 -1.639 -1.914 1.00 1.13 H new ATOM 0 HD2 LYS C 27 39.680 -2.637 -4.216 1.00 1.53 H new ATOM 0 HD3 LYS C 27 39.455 -3.875 -2.997 1.00 1.53 H new ATOM 0 HE2 LYS C 27 38.679 -2.109 -1.371 1.00 2.34 H new ATOM 0 HE3 LYS C 27 38.863 -0.895 -2.622 1.00 2.34 H new ATOM 0 HZ1 LYS C 27 36.579 -1.690 -2.501 1.00 3.15 H new ATOM 0 HZ2 LYS C 27 37.263 -2.110 -3.998 1.00 3.15 H new ATOM 0 HZ3 LYS C 27 37.085 -3.286 -2.786 1.00 3.15 H new ATOM 310 N LYS C 28 44.092 -3.889 -5.235 1.00 0.49 N ATOM 311 CA LYS C 28 44.913 -4.172 -6.445 1.00 0.50 C ATOM 312 C LYS C 28 44.538 -3.189 -7.555 1.00 0.48 C ATOM 313 O LYS C 28 43.389 -3.072 -7.932 1.00 0.66 O ATOM 314 CB LYS C 28 44.647 -5.603 -6.917 1.00 0.61 C ATOM 315 CG LYS C 28 45.452 -5.880 -8.188 1.00 0.89 C ATOM 316 CD LYS C 28 44.523 -6.434 -9.270 1.00 1.33 C ATOM 317 CE LYS C 28 45.237 -7.551 -10.032 1.00 2.07 C ATOM 318 NZ LYS C 28 44.271 -8.231 -10.941 1.00 2.81 N ATOM 0 H LYS C 28 43.346 -4.560 -5.051 1.00 0.49 H new ATOM 0 HA LYS C 28 45.970 -4.060 -6.203 1.00 0.50 H new ATOM 0 HB2 LYS C 28 44.924 -6.312 -6.137 1.00 0.61 H new ATOM 0 HB3 LYS C 28 43.583 -5.742 -7.110 1.00 0.61 H new ATOM 0 HG2 LYS C 28 45.928 -4.963 -8.537 1.00 0.89 H new ATOM 0 HG3 LYS C 28 46.249 -6.593 -7.978 1.00 0.89 H new ATOM 0 HD2 LYS C 28 43.607 -6.815 -8.818 1.00 1.33 H new ATOM 0 HD3 LYS C 28 44.232 -5.639 -9.957 1.00 1.33 H new ATOM 0 HE2 LYS C 28 46.066 -7.140 -10.608 1.00 2.07 H new ATOM 0 HE3 LYS C 28 45.661 -8.270 -9.331 1.00 2.07 H new ATOM 0 HZ1 LYS C 28 44.757 -8.991 -11.459 1.00 2.81 H new ATOM 0 HZ2 LYS C 28 43.494 -8.636 -10.381 1.00 2.81 H new ATOM 0 HZ3 LYS C 28 43.887 -7.541 -11.618 1.00 2.81 H new ATOM 332 N GLY C 29 45.499 -2.481 -8.081 1.00 0.50 N ATOM 333 CA GLY C 29 45.196 -1.505 -9.165 1.00 0.57 C ATOM 334 C GLY C 29 45.013 -0.113 -8.559 1.00 0.53 C ATOM 335 O GLY C 29 44.936 0.875 -9.262 1.00 0.60 O ATOM 0 H GLY C 29 46.480 -2.536 -7.807 1.00 0.50 H new ATOM 0 HA2 GLY C 29 46.006 -1.492 -9.895 1.00 0.57 H new ATOM 0 HA3 GLY C 29 44.292 -1.804 -9.696 1.00 0.57 H new ATOM 339 N GLU C 30 44.943 -0.025 -7.259 1.00 0.50 N ATOM 340 CA GLU C 30 44.766 1.305 -6.612 1.00 0.53 C ATOM 341 C GLU C 30 46.049 2.122 -6.772 1.00 0.45 C ATOM 342 O GLU C 30 47.141 1.591 -6.749 1.00 0.49 O ATOM 343 CB GLU C 30 44.465 1.114 -5.124 1.00 0.62 C ATOM 344 CG GLU C 30 44.120 2.466 -4.496 1.00 0.77 C ATOM 345 CD GLU C 30 43.175 2.253 -3.312 1.00 1.04 C ATOM 346 OE1 GLU C 30 43.572 1.579 -2.376 1.00 1.13 O ATOM 347 OE2 GLU C 30 42.070 2.768 -3.362 1.00 1.87 O ATOM 0 H GLU C 30 45.001 -0.816 -6.618 1.00 0.50 H new ATOM 0 HA GLU C 30 43.937 1.832 -7.084 1.00 0.53 H new ATOM 0 HB2 GLU C 30 43.635 0.419 -4.996 1.00 0.62 H new ATOM 0 HB3 GLU C 30 45.327 0.677 -4.621 1.00 0.62 H new ATOM 0 HG2 GLU C 30 45.029 2.967 -4.164 1.00 0.77 H new ATOM 0 HG3 GLU C 30 43.652 3.114 -5.237 1.00 0.77 H new ATOM 354 N ARG C 31 45.927 3.411 -6.934 1.00 0.50 N ATOM 355 CA ARG C 31 47.142 4.258 -7.094 1.00 0.50 C ATOM 356 C ARG C 31 47.447 4.966 -5.773 1.00 0.44 C ATOM 357 O ARG C 31 46.566 5.489 -5.120 1.00 0.60 O ATOM 358 CB ARG C 31 46.898 5.300 -8.188 1.00 0.67 C ATOM 359 CG ARG C 31 46.287 4.620 -9.415 1.00 0.97 C ATOM 360 CD ARG C 31 46.852 5.256 -10.686 1.00 1.31 C ATOM 361 NE ARG C 31 45.926 6.322 -11.161 1.00 1.97 N ATOM 362 CZ ARG C 31 46.030 6.789 -12.376 1.00 2.71 C ATOM 363 NH1 ARG C 31 46.947 6.326 -13.182 1.00 3.06 N ATOM 364 NH2 ARG C 31 45.215 7.722 -12.785 1.00 3.62 N ATOM 0 H ARG C 31 45.040 3.913 -6.962 1.00 0.50 H new ATOM 0 HA ARG C 31 47.988 3.630 -7.374 1.00 0.50 H new ATOM 0 HB2 ARG C 31 46.230 6.079 -7.820 1.00 0.67 H new ATOM 0 HB3 ARG C 31 47.836 5.786 -8.458 1.00 0.67 H new ATOM 0 HG2 ARG C 31 46.509 3.553 -9.400 1.00 0.97 H new ATOM 0 HG3 ARG C 31 45.202 4.721 -9.397 1.00 0.97 H new ATOM 0 HD2 ARG C 31 47.838 5.677 -10.488 1.00 1.31 H new ATOM 0 HD3 ARG C 31 46.979 4.498 -11.459 1.00 1.31 H new ATOM 0 HE ARG C 31 45.209 6.688 -10.535 1.00 1.97 H new ATOM 0 HH11 ARG C 31 47.585 5.597 -12.863 1.00 3.06 H new ATOM 0 HH12 ARG C 31 47.025 6.693 -14.130 1.00 3.06 H new ATOM 0 HH21 ARG C 31 44.499 8.085 -12.156 1.00 3.62 H new ATOM 0 HH22 ARG C 31 45.294 8.088 -13.734 1.00 3.62 H new ATOM 378 N LEU C 32 48.689 4.988 -5.375 1.00 0.36 N ATOM 379 CA LEU C 32 49.049 5.663 -4.096 1.00 0.38 C ATOM 380 C LEU C 32 50.279 6.545 -4.314 1.00 0.40 C ATOM 381 O LEU C 32 51.259 6.127 -4.899 1.00 0.61 O ATOM 382 CB LEU C 32 49.361 4.609 -3.032 1.00 0.49 C ATOM 383 CG LEU C 32 48.121 3.748 -2.786 1.00 0.63 C ATOM 384 CD1 LEU C 32 48.348 2.348 -3.359 1.00 0.88 C ATOM 385 CD2 LEU C 32 47.863 3.645 -1.281 1.00 0.72 C ATOM 0 H LEU C 32 49.470 4.568 -5.880 1.00 0.36 H new ATOM 0 HA LEU C 32 48.213 6.279 -3.763 1.00 0.38 H new ATOM 0 HB2 LEU C 32 50.192 3.983 -3.358 1.00 0.49 H new ATOM 0 HB3 LEU C 32 49.670 5.093 -2.106 1.00 0.49 H new ATOM 0 HG LEU C 32 47.260 4.205 -3.274 1.00 0.63 H new ATOM 0 HD11 LEU C 32 47.464 1.735 -3.183 1.00 0.88 H new ATOM 0 HD12 LEU C 32 48.533 2.419 -4.431 1.00 0.88 H new ATOM 0 HD13 LEU C 32 49.209 1.891 -2.872 1.00 0.88 H new ATOM 0 HD21 LEU C 32 46.979 3.032 -1.104 1.00 0.72 H new ATOM 0 HD22 LEU C 32 48.725 3.188 -0.795 1.00 0.72 H new ATOM 0 HD23 LEU C 32 47.701 4.642 -0.871 1.00 0.72 H new ATOM 397 N GLN C 33 50.238 7.762 -3.848 1.00 0.38 N ATOM 398 CA GLN C 33 51.406 8.668 -4.028 1.00 0.45 C ATOM 399 C GLN C 33 52.521 8.256 -3.065 1.00 0.44 C ATOM 400 O GLN C 33 52.360 8.294 -1.861 1.00 0.79 O ATOM 401 CB GLN C 33 50.983 10.109 -3.735 1.00 0.55 C ATOM 402 CG GLN C 33 51.575 11.040 -4.794 1.00 1.16 C ATOM 403 CD GLN C 33 51.445 12.491 -4.327 1.00 1.71 C ATOM 404 OE1 GLN C 33 50.471 12.819 -3.523 1.00 2.31 O flip ATOM 405 NE2 GLN C 33 52.238 13.334 -4.696 1.00 2.38 N flip ATOM 0 H GLN C 33 49.446 8.168 -3.350 1.00 0.38 H new ATOM 0 HA GLN C 33 51.768 8.598 -5.054 1.00 0.45 H new ATOM 0 HB2 GLN C 33 49.896 10.187 -3.734 1.00 0.55 H new ATOM 0 HB3 GLN C 33 51.325 10.405 -2.743 1.00 0.55 H new ATOM 0 HG2 GLN C 33 52.623 10.794 -4.965 1.00 1.16 H new ATOM 0 HG3 GLN C 33 51.057 10.904 -5.743 1.00 1.16 H new ATOM 0 HE21 GLN C 33 52.999 13.078 -5.324 1.00 2.38 H new ATOM 0 HE22 GLN C 33 52.142 14.298 -4.377 1.00 2.38 H new ATOM 414 N ILE C 34 53.650 7.861 -3.584 1.00 0.45 N ATOM 415 CA ILE C 34 54.772 7.444 -2.697 1.00 0.42 C ATOM 416 C ILE C 34 55.384 8.676 -2.026 1.00 0.39 C ATOM 417 O ILE C 34 55.535 9.717 -2.635 1.00 0.51 O ATOM 418 CB ILE C 34 55.842 6.733 -3.528 1.00 0.47 C ATOM 419 CG1 ILE C 34 55.300 5.385 -4.010 1.00 0.61 C ATOM 420 CG2 ILE C 34 57.087 6.502 -2.669 1.00 0.51 C ATOM 421 CD1 ILE C 34 54.862 4.549 -2.805 1.00 0.54 C ATOM 0 H ILE C 34 53.844 7.809 -4.584 1.00 0.45 H new ATOM 0 HA ILE C 34 54.394 6.766 -1.932 1.00 0.42 H new ATOM 0 HB ILE C 34 56.103 7.350 -4.388 1.00 0.47 H new ATOM 0 HG12 ILE C 34 54.457 5.540 -4.684 1.00 0.61 H new ATOM 0 HG13 ILE C 34 56.066 4.854 -4.575 1.00 0.61 H new ATOM 0 HG21 ILE C 34 57.849 5.995 -3.261 1.00 0.51 H new ATOM 0 HG22 ILE C 34 57.474 7.461 -2.324 1.00 0.51 H new ATOM 0 HG23 ILE C 34 56.826 5.885 -1.809 1.00 0.51 H new ATOM 0 HD11 ILE C 34 54.476 3.589 -3.149 1.00 0.54 H new ATOM 0 HD12 ILE C 34 55.716 4.383 -2.148 1.00 0.54 H new ATOM 0 HD13 ILE C 34 54.082 5.079 -2.259 1.00 0.54 H new ATOM 433 N VAL C 35 55.740 8.565 -0.775 1.00 0.35 N ATOM 434 CA VAL C 35 56.345 9.727 -0.064 1.00 0.37 C ATOM 435 C VAL C 35 57.801 9.411 0.275 1.00 0.42 C ATOM 436 O VAL C 35 58.718 9.910 -0.347 1.00 0.51 O ATOM 437 CB VAL C 35 55.569 9.999 1.227 1.00 0.38 C ATOM 438 CG1 VAL C 35 56.083 11.289 1.869 1.00 0.48 C ATOM 439 CG2 VAL C 35 54.081 10.150 0.904 1.00 0.41 C ATOM 0 H VAL C 35 55.638 7.719 -0.214 1.00 0.35 H new ATOM 0 HA VAL C 35 56.301 10.608 -0.705 1.00 0.37 H new ATOM 0 HB VAL C 35 55.710 9.168 1.918 1.00 0.38 H new ATOM 0 HG11 VAL C 35 55.531 11.483 2.788 1.00 0.48 H new ATOM 0 HG12 VAL C 35 57.143 11.184 2.098 1.00 0.48 H new ATOM 0 HG13 VAL C 35 55.942 12.120 1.178 1.00 0.48 H new ATOM 0 HG21 VAL C 35 53.527 10.344 1.823 1.00 0.41 H new ATOM 0 HG22 VAL C 35 53.941 10.982 0.214 1.00 0.41 H new ATOM 0 HG23 VAL C 35 53.713 9.232 0.445 1.00 0.41 H new ATOM 449 N ASN C 36 58.019 8.583 1.256 1.00 0.45 N ATOM 450 CA ASN C 36 59.412 8.226 1.639 1.00 0.54 C ATOM 451 C ASN C 36 59.655 6.750 1.323 1.00 0.47 C ATOM 452 O ASN C 36 59.035 5.874 1.894 1.00 0.43 O ATOM 453 CB ASN C 36 59.609 8.467 3.137 1.00 0.66 C ATOM 454 CG ASN C 36 60.915 9.230 3.364 1.00 1.19 C ATOM 455 OD1 ASN C 36 61.792 9.219 2.523 1.00 1.80 O ATOM 456 ND2 ASN C 36 61.083 9.896 4.473 1.00 1.86 N ATOM 0 H ASN C 36 57.290 8.136 1.812 1.00 0.45 H new ATOM 0 HA ASN C 36 60.116 8.843 1.080 1.00 0.54 H new ATOM 0 HB2 ASN C 36 58.769 9.035 3.538 1.00 0.66 H new ATOM 0 HB3 ASN C 36 59.634 7.516 3.669 1.00 0.66 H new ATOM 0 HD21 ASN C 36 61.951 10.408 4.634 1.00 1.86 H new ATOM 0 HD22 ASN C 36 60.347 9.905 5.179 1.00 1.86 H new ATOM 463 N ASN C 37 60.548 6.468 0.414 1.00 0.56 N ATOM 464 CA ASN C 37 60.826 5.049 0.059 1.00 0.57 C ATOM 465 C ASN C 37 62.330 4.782 0.143 1.00 0.72 C ATOM 466 O ASN C 37 62.910 4.165 -0.729 1.00 1.22 O ATOM 467 CB ASN C 37 60.338 4.775 -1.365 1.00 0.74 C ATOM 468 CG ASN C 37 60.980 5.778 -2.325 1.00 1.26 C ATOM 469 OD1 ASN C 37 61.932 6.448 -1.975 1.00 1.96 O ATOM 470 ND2 ASN C 37 60.497 5.912 -3.530 1.00 1.97 N ATOM 0 H ASN C 37 61.097 7.159 -0.098 1.00 0.56 H new ATOM 0 HA ASN C 37 60.304 4.393 0.756 1.00 0.57 H new ATOM 0 HB2 ASN C 37 60.595 3.758 -1.660 1.00 0.74 H new ATOM 0 HB3 ASN C 37 59.252 4.855 -1.411 1.00 0.74 H new ATOM 0 HD21 ASN C 37 60.918 6.578 -4.177 1.00 1.97 H new ATOM 0 HD22 ASN C 37 59.698 5.350 -3.825 1.00 1.97 H new ATOM 477 N THR C 38 62.966 5.240 1.185 1.00 0.92 N ATOM 478 CA THR C 38 64.432 5.010 1.323 1.00 1.09 C ATOM 479 C THR C 38 64.736 4.499 2.732 1.00 1.37 C ATOM 480 O THR C 38 65.874 4.464 3.158 1.00 1.86 O ATOM 481 CB THR C 38 65.179 6.324 1.084 1.00 1.28 C ATOM 482 OG1 THR C 38 66.579 6.077 1.086 1.00 1.48 O ATOM 483 CG2 THR C 38 64.832 7.319 2.193 1.00 1.46 C ATOM 0 H THR C 38 62.535 5.763 1.947 1.00 0.92 H new ATOM 0 HA THR C 38 64.755 4.270 0.590 1.00 1.09 H new ATOM 0 HB THR C 38 64.885 6.741 0.121 1.00 1.28 H new ATOM 0 HG1 THR C 38 66.796 5.430 1.789 1.00 1.48 H new ATOM 0 HG21 THR C 38 65.364 8.255 2.022 1.00 1.46 H new ATOM 0 HG22 THR C 38 63.758 7.507 2.190 1.00 1.46 H new ATOM 0 HG23 THR C 38 65.126 6.905 3.158 1.00 1.46 H new ATOM 491 N GLU C 39 63.729 4.101 3.460 1.00 1.46 N ATOM 492 CA GLU C 39 63.961 3.593 4.841 1.00 1.87 C ATOM 493 C GLU C 39 64.193 2.083 4.796 1.00 1.30 C ATOM 494 O GLU C 39 65.171 1.577 5.311 1.00 1.76 O ATOM 495 CB GLU C 39 62.738 3.894 5.708 1.00 2.52 C ATOM 496 CG GLU C 39 63.082 3.653 7.179 1.00 3.45 C ATOM 497 CD GLU C 39 63.794 4.882 7.746 1.00 4.04 C ATOM 498 OE1 GLU C 39 63.109 5.825 8.107 1.00 4.51 O ATOM 499 OE2 GLU C 39 65.012 4.860 7.809 1.00 4.47 O ATOM 0 H GLU C 39 62.755 4.106 3.158 1.00 1.46 H new ATOM 0 HA GLU C 39 64.837 4.084 5.265 1.00 1.87 H new ATOM 0 HB2 GLU C 39 62.421 4.927 5.562 1.00 2.52 H new ATOM 0 HB3 GLU C 39 61.903 3.260 5.410 1.00 2.52 H new ATOM 0 HG2 GLU C 39 62.174 3.452 7.747 1.00 3.45 H new ATOM 0 HG3 GLU C 39 63.720 2.774 7.275 1.00 3.45 H new ATOM 506 N GLY C 40 63.300 1.361 4.183 1.00 0.85 N ATOM 507 CA GLY C 40 63.462 -0.118 4.101 1.00 0.58 C ATOM 508 C GLY C 40 62.407 -0.697 3.157 1.00 0.49 C ATOM 509 O GLY C 40 62.196 -0.203 2.067 1.00 0.58 O ATOM 0 H GLY C 40 62.462 1.731 3.734 1.00 0.85 H new ATOM 0 HA2 GLY C 40 64.461 -0.365 3.742 1.00 0.58 H new ATOM 0 HA3 GLY C 40 63.361 -0.561 5.092 1.00 0.58 H new ATOM 513 N ASP C 41 61.743 -1.742 3.567 1.00 0.39 N ATOM 514 CA ASP C 41 60.702 -2.354 2.694 1.00 0.35 C ATOM 515 C ASP C 41 59.348 -1.706 2.981 1.00 0.32 C ATOM 516 O ASP C 41 58.312 -2.225 2.615 1.00 0.52 O ATOM 517 CB ASP C 41 60.616 -3.854 2.982 1.00 0.40 C ATOM 518 CG ASP C 41 61.945 -4.521 2.622 1.00 0.80 C ATOM 519 OD1 ASP C 41 62.913 -4.285 3.326 1.00 1.51 O ATOM 520 OD2 ASP C 41 61.971 -5.256 1.649 1.00 1.42 O ATOM 0 H ASP C 41 61.876 -2.199 4.469 1.00 0.39 H new ATOM 0 HA ASP C 41 60.967 -2.196 1.649 1.00 0.35 H new ATOM 0 HB2 ASP C 41 60.387 -4.020 4.035 1.00 0.40 H new ATOM 0 HB3 ASP C 41 59.806 -4.300 2.405 1.00 0.40 H new ATOM 525 N TRP C 42 59.343 -0.579 3.637 1.00 0.33 N ATOM 526 CA TRP C 42 58.050 0.092 3.946 1.00 0.31 C ATOM 527 C TRP C 42 58.154 1.585 3.628 1.00 0.31 C ATOM 528 O TRP C 42 58.980 2.292 4.170 1.00 0.40 O ATOM 529 CB TRP C 42 57.721 -0.104 5.427 1.00 0.32 C ATOM 530 CG TRP C 42 57.255 -1.509 5.642 1.00 0.29 C ATOM 531 CD1 TRP C 42 58.039 -2.536 6.046 1.00 0.30 C ATOM 532 CD2 TRP C 42 55.918 -2.059 5.466 1.00 0.29 C ATOM 533 NE1 TRP C 42 57.266 -3.681 6.132 1.00 0.30 N ATOM 534 CE2 TRP C 42 55.952 -3.438 5.784 1.00 0.29 C ATOM 535 CE3 TRP C 42 54.691 -1.501 5.066 1.00 0.33 C ATOM 536 CZ2 TRP C 42 54.807 -4.234 5.707 1.00 0.32 C ATOM 537 CZ3 TRP C 42 53.538 -2.299 4.988 1.00 0.36 C ATOM 538 CH2 TRP C 42 53.597 -3.662 5.307 1.00 0.35 C ATOM 0 H TRP C 42 60.176 -0.095 3.972 1.00 0.33 H new ATOM 0 HA TRP C 42 57.257 -0.344 3.338 1.00 0.31 H new ATOM 0 HB2 TRP C 42 58.601 0.098 6.038 1.00 0.32 H new ATOM 0 HB3 TRP C 42 56.949 0.600 5.737 1.00 0.32 H new ATOM 0 HD1 TRP C 42 59.095 -2.472 6.265 1.00 0.30 H new ATOM 0 HE1 TRP C 42 57.623 -4.593 6.418 1.00 0.30 H new ATOM 0 HE3 TRP C 42 54.635 -0.452 4.817 1.00 0.33 H new ATOM 0 HZ2 TRP C 42 54.857 -5.284 5.955 1.00 0.32 H new ATOM 0 HZ3 TRP C 42 52.601 -1.860 4.680 1.00 0.36 H new ATOM 0 HH2 TRP C 42 52.707 -4.270 5.244 1.00 0.35 H new ATOM 549 N TRP C 43 57.321 2.065 2.746 1.00 0.30 N ATOM 550 CA TRP C 43 57.362 3.509 2.377 1.00 0.31 C ATOM 551 C TRP C 43 56.066 4.183 2.825 1.00 0.31 C ATOM 552 O TRP C 43 55.050 3.540 2.993 1.00 0.31 O ATOM 553 CB TRP C 43 57.491 3.633 0.860 1.00 0.33 C ATOM 554 CG TRP C 43 58.498 2.652 0.359 1.00 0.33 C ATOM 555 CD1 TRP C 43 59.581 2.216 1.045 1.00 0.38 C ATOM 556 CD2 TRP C 43 58.531 1.981 -0.926 1.00 0.34 C ATOM 557 NE1 TRP C 43 60.280 1.323 0.251 1.00 0.42 N ATOM 558 CE2 TRP C 43 59.668 1.143 -0.974 1.00 0.39 C ATOM 559 CE3 TRP C 43 57.687 2.022 -2.044 1.00 0.34 C ATOM 560 CZ2 TRP C 43 59.959 0.371 -2.099 1.00 0.44 C ATOM 561 CZ3 TRP C 43 57.972 1.247 -3.179 1.00 0.38 C ATOM 562 CH2 TRP C 43 59.107 0.422 -3.207 1.00 0.42 C ATOM 0 H TRP C 43 56.610 1.516 2.262 1.00 0.30 H new ATOM 0 HA TRP C 43 58.212 3.988 2.863 1.00 0.31 H new ATOM 0 HB2 TRP C 43 56.526 3.452 0.387 1.00 0.33 H new ATOM 0 HB3 TRP C 43 57.792 4.646 0.592 1.00 0.33 H new ATOM 0 HD1 TRP C 43 59.854 2.515 2.046 1.00 0.38 H new ATOM 0 HE1 TRP C 43 61.141 0.856 0.536 1.00 0.42 H new ATOM 0 HE3 TRP C 43 56.811 2.654 -2.032 1.00 0.34 H new ATOM 0 HZ2 TRP C 43 60.835 -0.261 -2.114 1.00 0.44 H new ATOM 0 HZ3 TRP C 43 57.315 1.286 -4.035 1.00 0.38 H new ATOM 0 HH2 TRP C 43 59.322 -0.172 -4.083 1.00 0.42 H new ATOM 573 N LEU C 44 56.086 5.476 3.010 1.00 0.32 N ATOM 574 CA LEU C 44 54.843 6.181 3.435 1.00 0.33 C ATOM 575 C LEU C 44 54.080 6.645 2.194 1.00 0.35 C ATOM 576 O LEU C 44 54.521 7.516 1.473 1.00 0.53 O ATOM 577 CB LEU C 44 55.198 7.382 4.316 1.00 0.36 C ATOM 578 CG LEU C 44 53.913 8.014 4.854 1.00 0.40 C ATOM 579 CD1 LEU C 44 53.265 7.070 5.869 1.00 0.87 C ATOM 580 CD2 LEU C 44 54.247 9.341 5.538 1.00 0.84 C ATOM 0 H LEU C 44 56.905 6.071 2.886 1.00 0.32 H new ATOM 0 HA LEU C 44 54.216 5.501 4.012 1.00 0.33 H new ATOM 0 HB2 LEU C 44 55.834 7.066 5.142 1.00 0.36 H new ATOM 0 HB3 LEU C 44 55.764 8.115 3.741 1.00 0.36 H new ATOM 0 HG LEU C 44 53.223 8.191 4.029 1.00 0.40 H new ATOM 0 HD11 LEU C 44 52.349 7.521 6.252 1.00 0.87 H new ATOM 0 HD12 LEU C 44 53.028 6.122 5.385 1.00 0.87 H new ATOM 0 HD13 LEU C 44 53.955 6.893 6.694 1.00 0.87 H new ATOM 0 HD21 LEU C 44 53.332 9.793 5.922 1.00 0.84 H new ATOM 0 HD22 LEU C 44 54.937 9.162 6.363 1.00 0.84 H new ATOM 0 HD23 LEU C 44 54.710 10.015 4.818 1.00 0.84 H new ATOM 592 N ALA C 45 52.941 6.062 1.928 1.00 0.34 N ATOM 593 CA ALA C 45 52.165 6.467 0.721 1.00 0.36 C ATOM 594 C ALA C 45 51.026 7.407 1.121 1.00 0.32 C ATOM 595 O ALA C 45 50.739 7.596 2.286 1.00 0.42 O ATOM 596 CB ALA C 45 51.581 5.223 0.050 1.00 0.50 C ATOM 0 H ALA C 45 52.516 5.326 2.492 1.00 0.34 H new ATOM 0 HA ALA C 45 52.829 6.983 0.028 1.00 0.36 H new ATOM 0 HB1 ALA C 45 51.013 5.518 -0.833 1.00 0.50 H new ATOM 0 HB2 ALA C 45 52.390 4.555 -0.246 1.00 0.50 H new ATOM 0 HB3 ALA C 45 50.922 4.708 0.749 1.00 0.50 H new ATOM 602 N HIS C 46 50.373 7.995 0.155 1.00 0.34 N ATOM 603 CA HIS C 46 49.249 8.922 0.462 1.00 0.39 C ATOM 604 C HIS C 46 48.090 8.640 -0.499 1.00 0.49 C ATOM 605 O HIS C 46 48.179 8.894 -1.684 1.00 0.57 O ATOM 606 CB HIS C 46 49.722 10.370 0.292 1.00 0.53 C ATOM 607 CG HIS C 46 48.533 11.291 0.244 1.00 0.69 C ATOM 608 ND1 HIS C 46 47.807 11.623 1.377 1.00 0.96 N ATOM 609 CD2 HIS C 46 47.930 11.956 -0.795 1.00 0.96 C ATOM 610 CE1 HIS C 46 46.819 12.453 0.996 1.00 1.06 C ATOM 611 NE2 HIS C 46 46.848 12.689 -0.318 1.00 1.05 N ATOM 0 H HIS C 46 50.572 7.872 -0.838 1.00 0.34 H new ATOM 0 HA HIS C 46 48.915 8.772 1.489 1.00 0.39 H new ATOM 0 HB2 HIS C 46 50.376 10.648 1.118 1.00 0.53 H new ATOM 0 HB3 HIS C 46 50.306 10.467 -0.623 1.00 0.53 H new ATOM 0 HD1 HIS C 46 47.989 11.297 2.326 1.00 0.96 H new ATOM 0 HD2 HIS C 46 48.248 11.916 -1.826 1.00 0.96 H new ATOM 0 HE1 HIS C 46 46.091 12.877 1.671 1.00 1.06 H new ATOM 619 N SER C 47 47.005 8.116 0.001 1.00 0.61 N ATOM 620 CA SER C 47 45.845 7.818 -0.885 1.00 0.79 C ATOM 621 C SER C 47 45.258 9.126 -1.419 1.00 0.83 C ATOM 622 O SER C 47 44.938 10.026 -0.668 1.00 0.89 O ATOM 623 CB SER C 47 44.776 7.067 -0.091 1.00 0.96 C ATOM 624 OG SER C 47 45.303 5.819 0.341 1.00 1.10 O ATOM 0 H SER C 47 46.872 7.881 0.985 1.00 0.61 H new ATOM 0 HA SER C 47 46.177 7.202 -1.721 1.00 0.79 H new ATOM 0 HB2 SER C 47 44.461 7.659 0.768 1.00 0.96 H new ATOM 0 HB3 SER C 47 43.892 6.908 -0.709 1.00 0.96 H new ATOM 0 HG SER C 47 44.621 5.335 0.852 1.00 1.10 H new ATOM 630 N LEU C 48 45.111 9.238 -2.711 1.00 1.06 N ATOM 631 CA LEU C 48 44.543 10.488 -3.291 1.00 1.23 C ATOM 632 C LEU C 48 43.021 10.359 -3.386 1.00 1.38 C ATOM 633 O LEU C 48 42.323 11.317 -3.653 1.00 1.54 O ATOM 634 CB LEU C 48 45.123 10.711 -4.690 1.00 1.51 C ATOM 635 CG LEU C 48 46.646 10.820 -4.600 1.00 1.39 C ATOM 636 CD1 LEU C 48 47.259 10.561 -5.978 1.00 1.75 C ATOM 637 CD2 LEU C 48 47.029 12.224 -4.128 1.00 1.47 C ATOM 0 H LEU C 48 45.360 8.518 -3.390 1.00 1.06 H new ATOM 0 HA LEU C 48 44.798 11.334 -2.652 1.00 1.23 H new ATOM 0 HB2 LEU C 48 44.845 9.886 -5.346 1.00 1.51 H new ATOM 0 HB3 LEU C 48 44.708 11.619 -5.127 1.00 1.51 H new ATOM 0 HG LEU C 48 47.022 10.082 -3.891 1.00 1.39 H new ATOM 0 HD11 LEU C 48 48.344 10.639 -5.914 1.00 1.75 H new ATOM 0 HD12 LEU C 48 46.986 9.561 -6.316 1.00 1.75 H new ATOM 0 HD13 LEU C 48 46.884 11.298 -6.688 1.00 1.75 H new ATOM 0 HD21 LEU C 48 48.114 12.303 -4.063 1.00 1.47 H new ATOM 0 HD22 LEU C 48 46.653 12.961 -4.837 1.00 1.47 H new ATOM 0 HD23 LEU C 48 46.593 12.409 -3.146 1.00 1.47 H new ATOM 649 N THR C 49 42.502 9.182 -3.168 1.00 1.49 N ATOM 650 CA THR C 49 41.026 8.992 -3.245 1.00 1.75 C ATOM 651 C THR C 49 40.349 9.824 -2.154 1.00 1.72 C ATOM 652 O THR C 49 39.543 10.690 -2.430 1.00 1.88 O ATOM 653 CB THR C 49 40.692 7.513 -3.041 1.00 1.99 C ATOM 654 OG1 THR C 49 41.578 6.718 -3.816 1.00 2.06 O ATOM 655 CG2 THR C 49 39.250 7.248 -3.477 1.00 2.48 C ATOM 0 H THR C 49 43.036 8.344 -2.940 1.00 1.49 H new ATOM 0 HA THR C 49 40.667 9.314 -4.223 1.00 1.75 H new ATOM 0 HB THR C 49 40.802 7.257 -1.987 1.00 1.99 H new ATOM 0 HG1 THR C 49 41.366 5.770 -3.685 1.00 2.06 H new ATOM 0 HG21 THR C 49 39.014 6.194 -3.331 1.00 2.48 H new ATOM 0 HG22 THR C 49 38.572 7.858 -2.881 1.00 2.48 H new ATOM 0 HG23 THR C 49 39.136 7.503 -4.531 1.00 2.48 H new ATOM 663 N THR C 50 40.669 9.568 -0.915 1.00 1.70 N ATOM 664 CA THR C 50 40.044 10.344 0.192 1.00 1.84 C ATOM 665 C THR C 50 41.023 11.414 0.680 1.00 1.58 C ATOM 666 O THR C 50 40.647 12.538 0.946 1.00 1.88 O ATOM 667 CB THR C 50 39.703 9.400 1.347 1.00 2.12 C ATOM 668 OG1 THR C 50 39.020 10.124 2.361 1.00 2.59 O ATOM 669 CG2 THR C 50 40.990 8.806 1.919 1.00 2.50 C ATOM 0 H THR C 50 41.337 8.855 -0.622 1.00 1.70 H new ATOM 0 HA THR C 50 39.133 10.822 -0.168 1.00 1.84 H new ATOM 0 HB THR C 50 39.065 8.594 0.983 1.00 2.12 H new ATOM 0 HG1 THR C 50 38.799 9.521 3.101 1.00 2.59 H new ATOM 0 HG21 THR C 50 40.746 8.134 2.742 1.00 2.50 H new ATOM 0 HG22 THR C 50 41.512 8.251 1.140 1.00 2.50 H new ATOM 0 HG23 THR C 50 41.630 9.609 2.284 1.00 2.50 H new ATOM 677 N GLY C 51 42.277 11.074 0.798 1.00 1.33 N ATOM 678 CA GLY C 51 43.279 12.072 1.267 1.00 1.21 C ATOM 679 C GLY C 51 43.840 11.638 2.623 1.00 1.21 C ATOM 680 O GLY C 51 43.812 12.381 3.584 1.00 1.91 O ATOM 0 H GLY C 51 42.651 10.148 0.590 1.00 1.33 H new ATOM 0 HA2 GLY C 51 44.086 12.161 0.540 1.00 1.21 H new ATOM 0 HA3 GLY C 51 42.816 13.055 1.351 1.00 1.21 H new ATOM 684 N GLN C 52 44.350 10.441 2.707 1.00 0.89 N ATOM 685 CA GLN C 52 44.915 9.959 3.999 1.00 0.94 C ATOM 686 C GLN C 52 46.344 9.466 3.774 1.00 0.76 C ATOM 687 O GLN C 52 46.794 9.329 2.654 1.00 0.81 O ATOM 688 CB GLN C 52 44.058 8.810 4.536 1.00 1.20 C ATOM 689 CG GLN C 52 42.768 9.372 5.137 1.00 1.54 C ATOM 690 CD GLN C 52 42.335 8.501 6.318 1.00 2.20 C ATOM 691 OE1 GLN C 52 42.372 8.934 7.453 1.00 2.74 O ATOM 692 NE2 GLN C 52 41.923 7.283 6.098 1.00 2.88 N ATOM 0 H GLN C 52 44.400 9.775 1.936 1.00 0.89 H new ATOM 0 HA GLN C 52 44.919 10.775 4.721 1.00 0.94 H new ATOM 0 HB2 GLN C 52 43.823 8.111 3.733 1.00 1.20 H new ATOM 0 HB3 GLN C 52 44.611 8.252 5.292 1.00 1.20 H new ATOM 0 HG2 GLN C 52 42.925 10.399 5.467 1.00 1.54 H new ATOM 0 HG3 GLN C 52 41.982 9.396 4.382 1.00 1.54 H new ATOM 0 HE21 GLN C 52 41.892 6.919 5.146 1.00 2.88 H new ATOM 0 HE22 GLN C 52 41.632 6.694 6.878 1.00 2.88 H new ATOM 701 N THR C 53 47.063 9.197 4.829 1.00 0.68 N ATOM 702 CA THR C 53 48.462 8.713 4.667 1.00 0.57 C ATOM 703 C THR C 53 48.626 7.370 5.378 1.00 0.46 C ATOM 704 O THR C 53 47.994 7.103 6.380 1.00 0.57 O ATOM 705 CB THR C 53 49.434 9.732 5.272 1.00 0.71 C ATOM 706 OG1 THR C 53 49.536 10.857 4.410 1.00 0.95 O ATOM 707 CG2 THR C 53 50.812 9.088 5.440 1.00 0.71 C ATOM 0 H THR C 53 46.743 9.291 5.793 1.00 0.68 H new ATOM 0 HA THR C 53 48.679 8.591 3.606 1.00 0.57 H new ATOM 0 HB THR C 53 49.065 10.053 6.246 1.00 0.71 H new ATOM 0 HG1 THR C 53 50.156 11.510 4.797 1.00 0.95 H new ATOM 0 HG21 THR C 53 51.503 9.813 5.870 1.00 0.71 H new ATOM 0 HG22 THR C 53 50.732 8.226 6.102 1.00 0.71 H new ATOM 0 HG23 THR C 53 51.184 8.766 4.467 1.00 0.71 H new ATOM 715 N GLY C 54 49.478 6.525 4.867 1.00 0.36 N ATOM 716 CA GLY C 54 49.690 5.202 5.513 1.00 0.40 C ATOM 717 C GLY C 54 50.820 4.457 4.801 1.00 0.34 C ATOM 718 O GLY C 54 50.823 4.314 3.594 1.00 0.35 O ATOM 0 H GLY C 54 50.036 6.694 4.030 1.00 0.36 H new ATOM 0 HA2 GLY C 54 49.937 5.336 6.566 1.00 0.40 H new ATOM 0 HA3 GLY C 54 48.772 4.615 5.473 1.00 0.40 H new ATOM 722 N TYR C 55 51.776 3.975 5.543 1.00 0.34 N ATOM 723 CA TYR C 55 52.898 3.230 4.922 1.00 0.33 C ATOM 724 C TYR C 55 52.343 2.156 3.990 1.00 0.29 C ATOM 725 O TYR C 55 51.149 1.942 3.909 1.00 0.29 O ATOM 726 CB TYR C 55 53.736 2.574 6.017 1.00 0.39 C ATOM 727 CG TYR C 55 54.792 3.544 6.484 1.00 0.47 C ATOM 728 CD1 TYR C 55 54.416 4.713 7.153 1.00 1.27 C ATOM 729 CD2 TYR C 55 56.146 3.277 6.249 1.00 1.40 C ATOM 730 CE1 TYR C 55 55.391 5.616 7.587 1.00 1.39 C ATOM 731 CE2 TYR C 55 57.123 4.181 6.682 1.00 1.61 C ATOM 732 CZ TYR C 55 56.745 5.351 7.352 1.00 1.08 C ATOM 733 OH TYR C 55 57.708 6.243 7.780 1.00 1.43 O ATOM 0 H TYR C 55 51.826 4.067 6.558 1.00 0.34 H new ATOM 0 HA TYR C 55 53.521 3.918 4.350 1.00 0.33 H new ATOM 0 HB2 TYR C 55 53.100 2.282 6.852 1.00 0.39 H new ATOM 0 HB3 TYR C 55 54.203 1.665 5.638 1.00 0.39 H new ATOM 0 HD1 TYR C 55 53.371 4.918 7.335 1.00 1.27 H new ATOM 0 HD2 TYR C 55 56.437 2.374 5.734 1.00 1.40 H new ATOM 0 HE1 TYR C 55 55.099 6.518 8.104 1.00 1.39 H new ATOM 0 HE2 TYR C 55 58.168 3.976 6.499 1.00 1.61 H new ATOM 0 HH TYR C 55 58.596 5.907 7.538 1.00 1.43 H new ATOM 743 N ILE C 56 53.204 1.481 3.285 1.00 0.28 N ATOM 744 CA ILE C 56 52.742 0.420 2.352 1.00 0.25 C ATOM 745 C ILE C 56 53.902 -0.542 2.084 1.00 0.23 C ATOM 746 O ILE C 56 55.040 -0.124 2.005 1.00 0.24 O ATOM 747 CB ILE C 56 52.298 1.064 1.037 1.00 0.27 C ATOM 748 CG1 ILE C 56 53.356 2.073 0.583 1.00 0.35 C ATOM 749 CG2 ILE C 56 50.966 1.788 1.244 1.00 0.34 C ATOM 750 CD1 ILE C 56 53.769 1.767 -0.857 1.00 0.88 C ATOM 0 H ILE C 56 54.214 1.620 3.315 1.00 0.28 H new ATOM 0 HA ILE C 56 51.905 -0.124 2.789 1.00 0.25 H new ATOM 0 HB ILE C 56 52.178 0.291 0.278 1.00 0.27 H new ATOM 0 HG12 ILE C 56 52.960 3.086 0.651 1.00 0.35 H new ATOM 0 HG13 ILE C 56 54.225 2.025 1.240 1.00 0.35 H new ATOM 0 HG21 ILE C 56 50.651 2.246 0.306 1.00 0.34 H new ATOM 0 HG22 ILE C 56 50.210 1.073 1.570 1.00 0.34 H new ATOM 0 HG23 ILE C 56 51.086 2.561 2.003 1.00 0.34 H new ATOM 0 HD11 ILE C 56 54.522 2.486 -1.180 1.00 0.88 H new ATOM 0 HD12 ILE C 56 54.182 0.760 -0.911 1.00 0.88 H new ATOM 0 HD13 ILE C 56 52.898 1.837 -1.508 1.00 0.88 H new ATOM 762 N PRO C 57 53.582 -1.802 1.946 1.00 0.21 N ATOM 763 CA PRO C 57 54.588 -2.844 1.677 1.00 0.21 C ATOM 764 C PRO C 57 55.060 -2.756 0.221 1.00 0.20 C ATOM 765 O PRO C 57 54.275 -2.813 -0.704 1.00 0.21 O ATOM 766 CB PRO C 57 53.842 -4.148 1.966 1.00 0.21 C ATOM 767 CG PRO C 57 52.335 -3.826 1.850 1.00 0.22 C ATOM 768 CD PRO C 57 52.195 -2.303 2.038 1.00 0.22 C ATOM 0 HA PRO C 57 55.490 -2.752 2.282 1.00 0.21 H new ATOM 0 HB2 PRO C 57 54.129 -4.924 1.257 1.00 0.21 H new ATOM 0 HB3 PRO C 57 54.084 -4.521 2.961 1.00 0.21 H new ATOM 0 HG2 PRO C 57 51.947 -4.134 0.879 1.00 0.22 H new ATOM 0 HG3 PRO C 57 51.764 -4.364 2.607 1.00 0.22 H new ATOM 0 HD2 PRO C 57 51.560 -1.863 1.269 1.00 0.22 H new ATOM 0 HD3 PRO C 57 51.746 -2.059 3.001 1.00 0.22 H new ATOM 776 N SER C 58 56.341 -2.588 0.023 1.00 0.22 N ATOM 777 CA SER C 58 56.891 -2.455 -1.360 1.00 0.23 C ATOM 778 C SER C 58 56.627 -3.714 -2.192 1.00 0.24 C ATOM 779 O SER C 58 56.547 -3.654 -3.403 1.00 0.27 O ATOM 780 CB SER C 58 58.399 -2.223 -1.277 1.00 0.29 C ATOM 781 OG SER C 58 59.071 -3.474 -1.345 1.00 0.67 O ATOM 0 H SER C 58 57.037 -2.537 0.767 1.00 0.22 H new ATOM 0 HA SER C 58 56.396 -1.613 -1.844 1.00 0.23 H new ATOM 0 HB2 SER C 58 58.725 -1.577 -2.093 1.00 0.29 H new ATOM 0 HB3 SER C 58 58.649 -1.713 -0.347 1.00 0.29 H new ATOM 0 HG SER C 58 60.039 -3.329 -1.294 1.00 0.67 H new ATOM 787 N ASN C 59 56.511 -4.854 -1.572 1.00 0.27 N ATOM 788 CA ASN C 59 56.281 -6.096 -2.355 1.00 0.32 C ATOM 789 C ASN C 59 54.856 -6.113 -2.920 1.00 0.31 C ATOM 790 O ASN C 59 54.579 -6.791 -3.887 1.00 0.38 O ATOM 791 CB ASN C 59 56.491 -7.301 -1.442 1.00 0.37 C ATOM 792 CG ASN C 59 55.375 -7.349 -0.403 1.00 0.34 C ATOM 793 OD1 ASN C 59 54.796 -6.334 -0.079 1.00 0.35 O ATOM 794 ND2 ASN C 59 55.047 -8.491 0.134 1.00 0.39 N ATOM 0 H ASN C 59 56.565 -4.978 -0.561 1.00 0.27 H new ATOM 0 HA ASN C 59 56.983 -6.135 -3.188 1.00 0.32 H new ATOM 0 HB2 ASN C 59 56.496 -8.219 -2.029 1.00 0.37 H new ATOM 0 HB3 ASN C 59 57.460 -7.233 -0.948 1.00 0.37 H new ATOM 0 HD21 ASN C 59 54.301 -8.532 0.829 1.00 0.39 H new ATOM 0 HD22 ASN C 59 55.536 -9.343 -0.141 1.00 0.39 H new ATOM 801 N TYR C 60 53.952 -5.372 -2.335 1.00 0.28 N ATOM 802 CA TYR C 60 52.553 -5.360 -2.857 1.00 0.29 C ATOM 803 C TYR C 60 52.363 -4.156 -3.781 1.00 0.28 C ATOM 804 O TYR C 60 51.289 -3.935 -4.309 1.00 0.35 O ATOM 805 CB TYR C 60 51.567 -5.257 -1.691 1.00 0.28 C ATOM 806 CG TYR C 60 51.112 -6.636 -1.279 1.00 0.28 C ATOM 807 CD1 TYR C 60 52.057 -7.612 -0.945 1.00 1.10 C ATOM 808 CD2 TYR C 60 49.744 -6.939 -1.225 1.00 1.19 C ATOM 809 CE1 TYR C 60 51.638 -8.889 -0.557 1.00 1.10 C ATOM 810 CE2 TYR C 60 49.325 -8.218 -0.837 1.00 1.22 C ATOM 811 CZ TYR C 60 50.272 -9.193 -0.503 1.00 0.38 C ATOM 812 OH TYR C 60 49.860 -10.452 -0.120 1.00 0.45 O ATOM 0 H TYR C 60 54.120 -4.778 -1.523 1.00 0.28 H new ATOM 0 HA TYR C 60 52.370 -6.282 -3.409 1.00 0.29 H new ATOM 0 HB2 TYR C 60 52.039 -4.753 -0.848 1.00 0.28 H new ATOM 0 HB3 TYR C 60 50.708 -4.653 -1.982 1.00 0.28 H new ATOM 0 HD1 TYR C 60 53.111 -7.379 -0.987 1.00 1.10 H new ATOM 0 HD2 TYR C 60 49.014 -6.186 -1.483 1.00 1.19 H new ATOM 0 HE1 TYR C 60 52.369 -9.641 -0.299 1.00 1.10 H new ATOM 0 HE2 TYR C 60 48.271 -8.452 -0.796 1.00 1.22 H new ATOM 0 HH TYR C 60 50.632 -11.055 -0.093 1.00 0.45 H new ATOM 822 N VAL C 61 53.396 -3.377 -3.980 1.00 0.24 N ATOM 823 CA VAL C 61 53.278 -2.188 -4.870 1.00 0.25 C ATOM 824 C VAL C 61 54.385 -2.222 -5.920 1.00 0.33 C ATOM 825 O VAL C 61 55.326 -2.985 -5.827 1.00 0.50 O ATOM 826 CB VAL C 61 53.403 -0.907 -4.044 1.00 0.24 C ATOM 827 CG1 VAL C 61 54.688 -0.946 -3.218 1.00 0.49 C ATOM 828 CG2 VAL C 61 53.446 0.306 -4.969 1.00 0.47 C ATOM 0 H VAL C 61 54.316 -3.515 -3.563 1.00 0.24 H new ATOM 0 HA VAL C 61 52.306 -2.207 -5.363 1.00 0.25 H new ATOM 0 HB VAL C 61 52.541 -0.832 -3.381 1.00 0.24 H new ATOM 0 HG11 VAL C 61 54.772 -0.031 -2.632 1.00 0.49 H new ATOM 0 HG12 VAL C 61 54.664 -1.805 -2.548 1.00 0.49 H new ATOM 0 HG13 VAL C 61 55.546 -1.030 -3.884 1.00 0.49 H new ATOM 0 HG21 VAL C 61 53.535 1.215 -4.374 1.00 0.47 H new ATOM 0 HG22 VAL C 61 54.304 0.224 -5.637 1.00 0.47 H new ATOM 0 HG23 VAL C 61 52.530 0.347 -5.558 1.00 0.47 H new ATOM 838 N ALA C 62 54.275 -1.396 -6.918 1.00 0.33 N ATOM 839 CA ALA C 62 55.314 -1.366 -7.986 1.00 0.42 C ATOM 840 C ALA C 62 55.375 0.037 -8.598 1.00 0.45 C ATOM 841 O ALA C 62 54.388 0.744 -8.622 1.00 0.51 O ATOM 842 CB ALA C 62 54.956 -2.382 -9.073 1.00 0.59 C ATOM 0 H ALA C 62 53.507 -0.736 -7.043 1.00 0.33 H new ATOM 0 HA ALA C 62 56.284 -1.618 -7.558 1.00 0.42 H new ATOM 0 HB1 ALA C 62 55.715 -2.361 -9.855 1.00 0.59 H new ATOM 0 HB2 ALA C 62 54.911 -3.380 -8.637 1.00 0.59 H new ATOM 0 HB3 ALA C 62 53.986 -2.129 -9.502 1.00 0.59 H new ATOM 848 N PRO C 63 56.539 0.396 -9.077 1.00 0.54 N ATOM 849 CA PRO C 63 56.770 1.711 -9.701 1.00 0.64 C ATOM 850 C PRO C 63 56.218 1.730 -11.129 1.00 0.73 C ATOM 851 O PRO C 63 56.679 1.010 -11.992 1.00 0.90 O ATOM 852 CB PRO C 63 58.296 1.843 -9.704 1.00 0.77 C ATOM 853 CG PRO C 63 58.858 0.404 -9.618 1.00 0.79 C ATOM 854 CD PRO C 63 57.732 -0.476 -9.042 1.00 0.64 C ATOM 0 HA PRO C 63 56.277 2.528 -9.175 1.00 0.64 H new ATOM 0 HB2 PRO C 63 58.641 2.341 -10.610 1.00 0.77 H new ATOM 0 HB3 PRO C 63 58.636 2.444 -8.860 1.00 0.77 H new ATOM 0 HG2 PRO C 63 59.163 0.048 -10.602 1.00 0.79 H new ATOM 0 HG3 PRO C 63 59.741 0.371 -8.979 1.00 0.79 H new ATOM 0 HD2 PRO C 63 57.585 -1.376 -9.638 1.00 0.64 H new ATOM 0 HD3 PRO C 63 57.959 -0.800 -8.026 1.00 0.64 H new ATOM 862 N SER C 64 55.234 2.549 -11.384 1.00 0.89 N ATOM 863 CA SER C 64 54.656 2.612 -12.756 1.00 1.05 C ATOM 864 C SER C 64 55.018 3.952 -13.401 1.00 1.74 C ATOM 865 O SER C 64 54.875 4.965 -12.736 1.00 2.40 O ATOM 866 CB SER C 64 53.135 2.481 -12.673 1.00 1.89 C ATOM 867 OG SER C 64 52.566 2.815 -13.932 1.00 2.50 O ATOM 868 OXT SER C 64 55.431 3.942 -14.548 1.00 2.39 O ATOM 0 H SER C 64 54.806 3.176 -10.703 1.00 0.89 H new ATOM 0 HA SER C 64 55.059 1.798 -13.359 1.00 1.05 H new ATOM 0 HB2 SER C 64 52.861 1.463 -12.395 1.00 1.89 H new ATOM 0 HB3 SER C 64 52.743 3.139 -11.898 1.00 1.89 H new ATOM 0 HG SER C 64 51.591 2.731 -13.883 1.00 2.50 H new TER 874 SER C 64 HETATM 875 C ACE N 72 57.985 3.924 11.537 1.00 0.93 C HETATM 876 O ACE N 72 58.632 4.326 12.483 1.00 1.03 O HETATM 877 CH3 ACE N 72 57.792 4.807 10.297 1.00 0.99 C HETATM 0 H1 ACE N 72 58.205 4.303 9.423 1.00 0.99 H new HETATM 0 H2 ACE N 72 56.729 4.989 10.142 1.00 0.99 H new HETATM 0 H3 ACE N 72 58.305 5.757 10.444 1.00 0.99 H new HETATM 881 C1 MN8 N 73 59.697 -2.522 12.676 1.00 0.73 C HETATM 882 O1 MN8 N 73 60.463 -2.826 13.568 1.00 0.81 O HETATM 883 C2 MN8 N 73 59.581 -1.181 12.275 1.00 0.73 C HETATM 884 C3 MN8 N 73 60.416 -0.519 11.435 1.00 0.82 C HETATM 885 C4 MN8 N 73 61.643 -1.011 10.726 1.00 0.95 C HETATM 886 C5 MN8 N 73 61.348 -1.152 9.232 1.00 1.02 C HETATM 887 C6 MN8 N 73 62.783 -0.011 10.929 1.00 1.19 C HETATM 888 S7 MN8 N 73 59.864 1.112 11.251 1.00 0.85 S HETATM 889 C8 MN8 N 73 58.549 0.749 12.331 1.00 0.76 C HETATM 890 N9 MN8 N 73 58.521 -0.485 12.793 1.00 0.73 N HETATM 891 C10 MN8 N 73 57.564 1.831 12.663 1.00 0.82 C HETATM 892 N11 MN8 N 73 57.416 2.741 11.496 1.00 0.83 N HETATM 893 C12 MN8 N 73 56.634 2.322 10.285 1.00 0.83 C HETATM 894 C13 MN8 N 73 55.911 1.003 10.500 1.00 0.81 C HETATM 895 C14 MN8 N 73 55.702 0.484 11.789 1.00 0.84 C HETATM 896 C15 MN8 N 73 56.211 1.219 12.995 1.00 0.87 C HETATM 897 C16 MN8 N 73 55.020 -0.728 11.954 1.00 0.87 C HETATM 898 C17 MN8 N 73 54.546 -1.424 10.839 1.00 0.89 C HETATM 899 C18 MN8 N 73 54.753 -0.911 9.555 1.00 0.86 C HETATM 900 C19 MN8 N 73 55.433 0.300 9.386 1.00 0.82 C HETATM 0 H152 MN8 N 73 56.303 0.538 13.841 1.00 0.87 H new HETATM 0 H151 MN8 N 73 55.506 1.998 13.287 1.00 0.87 H new HETATM 0 H122 MN8 N 73 55.908 3.096 10.037 1.00 0.83 H new HETATM 0 H121 MN8 N 73 57.307 2.231 9.433 1.00 0.83 H new HETATM 0 H63 MN8 N 73 62.493 0.958 10.524 1.00 1.19 H new HETATM 0 H62 MN8 N 73 62.994 0.089 11.994 1.00 1.19 H new HETATM 0 H61 MN8 N 73 63.675 -0.367 10.414 1.00 1.19 H new HETATM 0 H53 MN8 N 73 60.535 -1.864 9.087 1.00 1.02 H new HETATM 0 H52 MN8 N 73 61.058 -0.183 8.825 1.00 1.02 H new HETATM 0 H51 MN8 N 73 62.240 -1.509 8.717 1.00 1.02 H new HETATM 0 H4 MN8 N 73 61.933 -1.981 11.131 1.00 0.95 H new HETATM 0 H19 MN8 N 73 55.592 0.698 8.384 1.00 0.82 H new HETATM 0 H18 MN8 N 73 54.384 -1.455 8.685 1.00 0.86 H new HETATM 0 H17 MN8 N 73 54.015 -2.367 10.970 1.00 0.89 H new HETATM 0 H16 MN8 N 73 54.859 -1.129 12.955 1.00 0.87 H new HETATM 0 H10 MN8 N 73 57.927 2.391 13.525 1.00 0.82 H new HETATM 917 N1 MN1 N 74 58.949 -3.399 12.036 1.00 0.66 N HETATM 918 C2 MN1 N 74 58.010 -2.997 10.940 1.00 0.58 C HETATM 919 C3 MN1 N 74 58.297 -3.868 9.715 1.00 0.49 C HETATM 920 C4 MN1 N 74 58.190 -5.342 10.117 1.00 0.53 C HETATM 921 C MN1 N 74 58.373 -6.224 8.876 1.00 0.49 C HETATM 922 O1 MN1 N 74 58.910 -5.783 7.879 1.00 0.45 O HETATM 923 C5 MN1 N 74 59.293 -5.648 11.134 1.00 0.64 C HETATM 924 C6 MN1 N 74 59.029 -4.838 12.405 1.00 0.71 C HETATM 0 H62 MN1 N 74 59.826 -5.000 13.130 1.00 0.71 H new HETATM 0 H61 MN1 N 74 58.100 -5.161 12.875 1.00 0.71 H new HETATM 0 H52 MN1 N 74 59.311 -6.714 11.362 1.00 0.64 H new HETATM 0 H51 MN1 N 74 60.269 -5.394 10.720 1.00 0.64 H new HETATM 0 H4 MN1 N 74 57.212 -5.543 10.555 1.00 0.53 H new HETATM 0 H32 MN1 N 74 57.588 -3.642 8.918 1.00 0.49 H new HETATM 0 H31 MN1 N 74 59.293 -3.655 9.326 1.00 0.49 H new HETATM 0 H22 MN1 N 74 56.976 -3.123 11.261 1.00 0.58 H new HETATM 0 H21 MN1 N 74 58.142 -1.943 10.695 1.00 0.58 H new ATOM 934 N PRO N 75 57.917 -7.448 8.976 1.00 0.56 N ATOM 935 CA PRO N 75 58.014 -8.423 7.877 1.00 0.58 C ATOM 936 C PRO N 75 56.931 -8.155 6.828 1.00 0.50 C ATOM 937 O PRO N 75 55.806 -7.832 7.153 1.00 0.61 O ATOM 938 CB PRO N 75 57.780 -9.768 8.569 1.00 0.72 C ATOM 939 CG PRO N 75 57.010 -9.458 9.875 1.00 0.76 C ATOM 940 CD PRO N 75 57.261 -7.972 10.192 1.00 0.67 C ATOM 0 HA PRO N 75 58.966 -8.380 7.349 1.00 0.58 H new ATOM 0 HB2 PRO N 75 57.206 -10.439 7.930 1.00 0.72 H new ATOM 0 HB3 PRO N 75 58.726 -10.264 8.784 1.00 0.72 H new ATOM 0 HG2 PRO N 75 55.945 -9.653 9.752 1.00 0.76 H new ATOM 0 HG3 PRO N 75 57.359 -10.092 10.690 1.00 0.76 H new ATOM 0 HD2 PRO N 75 56.329 -7.446 10.400 1.00 0.67 H new ATOM 0 HD3 PRO N 75 57.896 -7.854 11.070 1.00 0.67 H new ATOM 948 N LEU N 76 57.261 -8.286 5.573 1.00 0.46 N ATOM 949 CA LEU N 76 56.249 -8.039 4.508 1.00 0.39 C ATOM 950 C LEU N 76 55.245 -9.196 4.479 1.00 0.42 C ATOM 951 O LEU N 76 55.526 -10.269 4.975 1.00 0.50 O ATOM 952 CB LEU N 76 56.949 -7.939 3.151 1.00 0.41 C ATOM 953 CG LEU N 76 57.748 -6.637 3.083 1.00 0.41 C ATOM 954 CD1 LEU N 76 59.058 -6.881 2.333 1.00 0.61 C ATOM 955 CD2 LEU N 76 56.929 -5.575 2.346 1.00 0.43 C ATOM 0 H LEU N 76 58.187 -8.553 5.239 1.00 0.46 H new ATOM 0 HA LEU N 76 55.724 -7.107 4.716 1.00 0.39 H new ATOM 0 HB2 LEU N 76 57.612 -8.793 3.008 1.00 0.41 H new ATOM 0 HB3 LEU N 76 56.213 -7.969 2.347 1.00 0.41 H new ATOM 0 HG LEU N 76 57.967 -6.292 4.093 1.00 0.41 H new ATOM 0 HD11 LEU N 76 59.628 -5.953 2.284 1.00 0.61 H new ATOM 0 HD12 LEU N 76 59.642 -7.638 2.857 1.00 0.61 H new ATOM 0 HD13 LEU N 76 58.840 -7.226 1.322 1.00 0.61 H new ATOM 0 HD21 LEU N 76 57.498 -4.646 2.297 1.00 0.43 H new ATOM 0 HD22 LEU N 76 56.710 -5.921 1.336 1.00 0.43 H new ATOM 0 HD23 LEU N 76 55.995 -5.401 2.880 1.00 0.43 H new ATOM 967 N PRO N 77 54.102 -8.938 3.897 1.00 0.39 N ATOM 968 CA PRO N 77 53.027 -9.939 3.782 1.00 0.46 C ATOM 969 C PRO N 77 53.344 -10.938 2.663 1.00 0.48 C ATOM 970 O PRO N 77 54.234 -10.713 1.867 1.00 0.50 O ATOM 971 CB PRO N 77 51.792 -9.102 3.439 1.00 0.48 C ATOM 972 CG PRO N 77 52.317 -7.781 2.828 1.00 0.42 C ATOM 973 CD PRO N 77 53.776 -7.627 3.298 1.00 0.35 C ATOM 0 HA PRO N 77 52.893 -10.532 4.686 1.00 0.46 H new ATOM 0 HB2 PRO N 77 51.150 -9.628 2.733 1.00 0.48 H new ATOM 0 HB3 PRO N 77 51.195 -8.908 4.330 1.00 0.48 H new ATOM 0 HG2 PRO N 77 52.262 -7.809 1.740 1.00 0.42 H new ATOM 0 HG3 PRO N 77 51.713 -6.935 3.157 1.00 0.42 H new ATOM 0 HD2 PRO N 77 54.440 -7.393 2.466 1.00 0.35 H new ATOM 0 HD3 PRO N 77 53.878 -6.821 4.024 1.00 0.35 H new ATOM 981 N PRO N 78 52.602 -12.015 2.642 1.00 0.53 N ATOM 982 CA PRO N 78 52.775 -13.078 1.637 1.00 0.59 C ATOM 983 C PRO N 78 52.140 -12.670 0.303 1.00 0.56 C ATOM 984 O PRO N 78 50.951 -12.816 0.101 1.00 0.57 O ATOM 985 CB PRO N 78 52.036 -14.272 2.250 1.00 0.68 C ATOM 986 CG PRO N 78 51.023 -13.686 3.263 1.00 0.69 C ATOM 987 CD PRO N 78 51.524 -12.274 3.618 1.00 0.60 C ATOM 0 HA PRO N 78 53.821 -13.293 1.418 1.00 0.59 H new ATOM 0 HB2 PRO N 78 51.525 -14.849 1.480 1.00 0.68 H new ATOM 0 HB3 PRO N 78 52.733 -14.948 2.745 1.00 0.68 H new ATOM 0 HG2 PRO N 78 50.023 -13.645 2.832 1.00 0.69 H new ATOM 0 HG3 PRO N 78 50.961 -14.311 4.154 1.00 0.69 H new ATOM 0 HD2 PRO N 78 50.726 -11.536 3.535 1.00 0.60 H new ATOM 0 HD3 PRO N 78 51.895 -12.229 4.642 1.00 0.60 H new ATOM 995 N LEU N 79 52.927 -12.165 -0.611 1.00 0.61 N ATOM 996 CA LEU N 79 52.373 -11.756 -1.933 1.00 0.64 C ATOM 997 C LEU N 79 51.391 -12.826 -2.426 1.00 0.65 C ATOM 998 O LEU N 79 51.523 -13.986 -2.092 1.00 0.69 O ATOM 999 CB LEU N 79 53.520 -11.590 -2.931 1.00 0.75 C ATOM 1000 CG LEU N 79 53.956 -10.120 -2.955 1.00 0.70 C ATOM 1001 CD1 LEU N 79 55.153 -9.952 -3.884 1.00 0.68 C ATOM 1002 CD2 LEU N 79 52.816 -9.260 -3.482 1.00 0.84 C ATOM 0 H LEU N 79 53.930 -12.019 -0.498 1.00 0.61 H new ATOM 0 HA LEU N 79 51.844 -10.808 -1.837 1.00 0.64 H new ATOM 0 HB2 LEU N 79 54.359 -12.226 -2.649 1.00 0.75 H new ATOM 0 HB3 LEU N 79 53.202 -11.904 -3.925 1.00 0.75 H new ATOM 0 HG LEU N 79 54.223 -9.815 -1.943 1.00 0.70 H new ATOM 0 HD11 LEU N 79 55.459 -8.906 -3.898 1.00 0.68 H new ATOM 0 HD12 LEU N 79 55.979 -10.567 -3.528 1.00 0.68 H new ATOM 0 HD13 LEU N 79 54.878 -10.263 -4.892 1.00 0.68 H new ATOM 0 HD21 LEU N 79 53.126 -8.215 -3.499 1.00 0.84 H new ATOM 0 HD22 LEU N 79 52.557 -9.578 -4.492 1.00 0.84 H new ATOM 0 HD23 LEU N 79 51.947 -9.370 -2.833 1.00 0.84 H new ATOM 1014 N PRO N 80 50.425 -12.393 -3.195 1.00 0.67 N ATOM 1015 CA PRO N 80 49.383 -13.279 -3.744 1.00 0.72 C ATOM 1016 C PRO N 80 49.934 -14.091 -4.920 1.00 0.81 C ATOM 1017 O PRO N 80 49.729 -15.286 -5.003 1.00 1.29 O ATOM 1018 CB PRO N 80 48.297 -12.302 -4.211 1.00 0.75 C ATOM 1019 CG PRO N 80 49.000 -10.948 -4.432 1.00 0.77 C ATOM 1020 CD PRO N 80 50.287 -10.981 -3.595 1.00 0.72 C ATOM 0 HA PRO N 80 49.014 -14.008 -3.023 1.00 0.72 H new ATOM 0 HB2 PRO N 80 47.829 -12.652 -5.131 1.00 0.75 H new ATOM 0 HB3 PRO N 80 47.507 -12.213 -3.465 1.00 0.75 H new ATOM 0 HG2 PRO N 80 49.228 -10.797 -5.487 1.00 0.77 H new ATOM 0 HG3 PRO N 80 48.358 -10.123 -4.123 1.00 0.77 H new ATOM 0 HD2 PRO N 80 51.147 -10.646 -4.175 1.00 0.72 H new ATOM 0 HD3 PRO N 80 50.213 -10.327 -2.726 1.00 0.72 H new HETATM 1028 N NH2 N 81 50.632 -13.487 -5.842 1.00 1.43 N TER 1031 NH2 N 81 CONECT 875 876 877 892 CONECT 876 875 CONECT 877 875 878 879 880 CONECT 878 877 CONECT 879 877 CONECT 880 877 CONECT 881 882 883 917 CONECT 882 881 CONECT 883 881 884 890 CONECT 884 883 885 888 CONECT 885 884 886 887 901 CONECT 886 885 902 903 904 CONECT 887 885 905 906 907 CONECT 888 884 889 CONECT 889 888 890 891 CONECT 890 883 889 CONECT 891 889 892 896 908 CONECT 892 875 891 893 CONECT 893 892 894 909 910 CONECT 894 893 895 900 CONECT 895 894 896 897 CONECT 896 891 895 911 912 CONECT 897 895 898 913 CONECT 898 897 899 914 CONECT 899 898 900 915 CONECT 900 894 899 916 CONECT 901 885 CONECT 902 886 CONECT 903 886 CONECT 904 886 CONECT 905 887 CONECT 906 887 CONECT 907 887 CONECT 908 891 CONECT 909 893 CONECT 910 893 CONECT 911 896 CONECT 912 896 CONECT 913 897 CONECT 914 898 CONECT 915 899 CONECT 916 900 CONECT 917 881 918 924 CONECT 918 917 919 925 926 CONECT 919 918 920 927 928 CONECT 920 919 921 923 929 CONECT 921 920 922 934 CONECT 922 921 CONECT 923 920 924 930 931 CONECT 924 917 923 932 933 CONECT 925 918 CONECT 926 918 CONECT 927 919 CONECT 928 919 CONECT 929 920 CONECT 930 923 CONECT 931 923 CONECT 932 924 CONECT 933 924 CONECT 934 921 CONECT 1016 1028 CONECT 1028 1016 1029 1030 CONECT 1029 1028 CONECT 1030 1028 END