USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 232 hydrogens (5 hets) HEADER HORMONE/GROWTH FACTOR 25-JAN-01 1HZN TITLE NMR SOLUTION STRUCTURE OF THE THIRD EXTRACELLULAR LOOP OF TITLE 2 THE CHOLECYSTOKININ A RECEPTOR COMPND MOL_ID: 1; COMPND 2 MOLECULE: CHOLECYSTOKININ TYPE A RECEPTOR; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: RESIDUES 329-357; COMPND 5 SYNONYM: CCK-A RECEPTOR; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS SYNTHESIZED USING SOLID- SOURCE 4 PHASE SYNTHESIS KEYWDS HORMONE/GROWTH FACTOR EXPDTA SOLUTION NMR AUTHOR C.GIRAGOSSIAN,D.F.MIERKE REVDAT 2 24-FEB-09 1HZN 1 VERSN REVDAT 1 25-APR-01 1HZN 0 JRNL AUTH C.GIRAGOSSIAN,D.F.MIERKE JRNL TITL INTERMOLECULAR INTERACTIONS BETWEEN JRNL TITL 2 CHOLECYSTOKININ-8 AND THE THIRD EXTRACELLULAR LOOP JRNL TITL 3 OF THE CHOLECYSTOKININ A RECEPTOR. JRNL REF BIOCHEMISTRY V. 40 3804 2001 JRNL REFN ISSN 0006-2960 JRNL PMID 11300760 JRNL DOI 10.1021/BI002659N REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : HOMEWRITTEN METRIC MATRIX DISTANCE GEOMETRY, REMARK 3 MOLECULAR DYNAMICS WITH GROMACS REMARK 3 AUTHORS : MIERKE, D.F. (HOMEWRITTEN METRIC MATRIX REMARK 3 DISTANCE GEOMETRY), BERENDSEN, H.J.C. (MOLECULAR REMARK 3 DYNAMICS WITH GROMACS) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1HZN COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 02-FEB-01. REMARK 100 THE RCSB ID CODE IS RCSB012722. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303 REMARK 210 PH : 4.5 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : PEPTIDES, DPC REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY,ROESY,COSY,TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 400 MHZ, 600 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : HOMEWRITTEN DG, GROMACS-MD REMARK 210 METHOD USED : METRIC MATRIX DG CALCULATIONS REMARK 210 FOLLOWED BY NOE-RESTRAINED MD REMARK 210 SIMULATIONS IN A WATER/DECANE REMARK 210 SIMULATION CELL REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 100 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LEAST REMARK 210 RESTRAINT VIOLATIONS REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : NULL REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 ARG A 9 NE - CZ - NH1 ANGL. DEV. = 3.9 DEGREES REMARK 500 ARG A 18 NE - CZ - NH1 ANGL. DEV. = 3.8 DEGREES REMARK 500 ARG A 19 NE - CZ - NH1 ANGL. DEV. = 3.6 DEGREES REMARK 500 REMARK 500 REMARK: NULL 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 ALA A 7 -85.35 -116.03 REMARK 500 ARG A 18 77.26 73.59 REMARK 500 LEU A 20 -41.29 81.25 REMARK 500 SER A 21 -48.51 77.65 REMARK 500 LEU A 29 51.51 -112.45 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 PHE A 3 0.08 SIDE_CHAIN REMARK 500 ARG A 19 0.08 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACE A 1 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NH2 A 31 DBREF 1HZN A 2 30 UNP P32238 CCKAR_HUMAN 329 357 SEQRES 1 A 31 ACE ILE PHE SER ALA ASN ALA TRP ARG ALA TYR ASP THR SEQRES 2 A 31 ALA SER ALA GLU ARG ARG LEU SER GLY THR PRO ILE SER SEQRES 3 A 31 PHE ILE LEU LEU NH2 HET ACE A 1 6 HET NH2 A 31 3 HETNAM ACE ACETYL GROUP HETNAM NH2 AMINO GROUP FORMUL 1 ACE C2 H4 O FORMUL 1 NH2 H2 N HELIX 1 1 ALA A 7 THR A 13 1 7 HELIX 2 2 PRO A 24 LEU A 29 1 6 LINK C ACE A 1 N ILE A 2 1555 1555 1.35 LINK C LEU A 30 N NH2 A 31 1555 1555 1.32 SITE *** AC1 1 ALA A 5 SITE *** AC2 1 LEU A 30 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 30.248 39.077 31.975 1.00 0.00 C HETATM 2 O ACE A 1 31.104 38.283 31.601 1.00 0.00 O HETATM 3 CH3 ACE A 1 30.580 40.568 31.968 1.00 0.00 C HETATM 0 H1 ACE A 1 29.885 41.093 31.313 1.00 0.00 H new HETATM 0 H2 ACE A 1 30.494 40.965 32.980 1.00 0.00 H new HETATM 0 H3 ACE A 1 31.598 40.712 31.607 1.00 0.00 H new ATOM 7 N ILE A 2 29.015 38.706 32.363 1.00 0.00 N ATOM 8 CA ILE A 2 28.525 37.283 32.351 1.00 0.00 C ATOM 9 C ILE A 2 28.488 36.698 30.895 1.00 0.00 C ATOM 10 O ILE A 2 29.196 35.739 30.594 1.00 0.00 O ATOM 11 CB ILE A 2 27.151 37.125 33.117 1.00 0.00 C ATOM 12 CG1 ILE A 2 27.172 37.536 34.624 1.00 0.00 C ATOM 13 CG2 ILE A 2 26.582 35.681 33.016 1.00 0.00 C ATOM 14 CD1 ILE A 2 26.960 39.033 34.905 1.00 0.00 C ATOM 0 H ILE A 2 28.317 39.371 32.697 1.00 0.00 H new ATOM 0 HA ILE A 2 29.246 36.682 32.904 1.00 0.00 H new ATOM 0 HB ILE A 2 26.505 37.832 32.597 1.00 0.00 H new ATOM 0 HG12 ILE A 2 26.399 36.973 35.147 1.00 0.00 H new ATOM 0 HG13 ILE A 2 28.129 37.236 35.051 1.00 0.00 H new ATOM 0 HG21 ILE A 2 25.638 35.623 33.558 1.00 0.00 H new ATOM 0 HG22 ILE A 2 26.416 35.428 31.969 1.00 0.00 H new ATOM 0 HG23 ILE A 2 27.293 34.978 33.450 1.00 0.00 H new ATOM 0 HD11 ILE A 2 26.993 39.210 35.980 1.00 0.00 H new ATOM 0 HD12 ILE A 2 27.747 39.610 34.418 1.00 0.00 H new ATOM 0 HD13 ILE A 2 25.990 39.342 34.516 1.00 0.00 H new ATOM 26 N PHE A 3 27.664 37.299 30.025 1.00 0.00 N ATOM 27 CA PHE A 3 27.723 37.200 28.533 1.00 0.00 C ATOM 28 C PHE A 3 29.129 37.049 27.868 1.00 0.00 C ATOM 29 O PHE A 3 29.325 36.105 27.098 1.00 0.00 O ATOM 30 CB PHE A 3 26.882 38.369 27.900 1.00 0.00 C ATOM 31 CG PHE A 3 27.022 39.780 28.538 1.00 0.00 C ATOM 32 CD1 PHE A 3 28.045 40.650 28.151 1.00 0.00 C ATOM 33 CD2 PHE A 3 26.255 40.087 29.672 1.00 0.00 C ATOM 34 CE1 PHE A 3 28.336 41.776 28.919 1.00 0.00 C ATOM 35 CE2 PHE A 3 26.562 41.198 30.449 1.00 0.00 C ATOM 36 CZ PHE A 3 27.604 42.040 30.075 1.00 0.00 C ATOM 0 H PHE A 3 26.900 37.897 30.341 1.00 0.00 H new ATOM 0 HA PHE A 3 27.280 36.231 28.303 1.00 0.00 H new ATOM 0 HB2 PHE A 3 27.154 38.447 26.847 1.00 0.00 H new ATOM 0 HB3 PHE A 3 25.830 38.086 27.938 1.00 0.00 H new ATOM 0 HD1 PHE A 3 28.612 40.449 27.254 1.00 0.00 H new ATOM 0 HD2 PHE A 3 25.421 39.456 29.943 1.00 0.00 H new ATOM 0 HE1 PHE A 3 29.129 42.444 28.618 1.00 0.00 H new ATOM 0 HE2 PHE A 3 25.992 41.407 31.342 1.00 0.00 H new ATOM 0 HZ PHE A 3 27.846 42.900 30.682 1.00 0.00 H new ATOM 46 N SER A 4 30.096 37.928 28.196 1.00 0.00 N ATOM 47 CA SER A 4 31.511 37.787 27.750 1.00 0.00 C ATOM 48 C SER A 4 32.306 36.622 28.413 1.00 0.00 C ATOM 49 O SER A 4 33.059 35.941 27.715 1.00 0.00 O ATOM 50 CB SER A 4 32.290 39.107 27.950 1.00 0.00 C ATOM 51 OG SER A 4 31.632 40.215 27.348 1.00 0.00 O ATOM 0 H SER A 4 29.928 38.752 28.773 1.00 0.00 H new ATOM 0 HA SER A 4 31.431 37.538 26.692 1.00 0.00 H new ATOM 0 HB2 SER A 4 32.414 39.296 29.016 1.00 0.00 H new ATOM 0 HB3 SER A 4 33.289 39.005 27.526 1.00 0.00 H new ATOM 0 HG SER A 4 32.157 41.029 27.499 1.00 0.00 H new ATOM 57 N ALA A 5 32.160 36.406 29.738 1.00 0.00 N ATOM 58 CA ALA A 5 32.865 35.339 30.488 1.00 0.00 C ATOM 59 C ALA A 5 32.399 33.916 30.089 1.00 0.00 C ATOM 60 O ALA A 5 33.185 33.177 29.503 1.00 0.00 O ATOM 61 CB ALA A 5 32.789 35.574 32.012 1.00 0.00 C ATOM 0 H ALA A 5 31.545 36.971 30.324 1.00 0.00 H new ATOM 0 HA ALA A 5 33.915 35.398 30.203 1.00 0.00 H new ATOM 0 HB1 ALA A 5 33.316 34.773 32.530 1.00 0.00 H new ATOM 0 HB2 ALA A 5 33.252 36.530 32.256 1.00 0.00 H new ATOM 0 HB3 ALA A 5 31.746 35.585 32.327 1.00 0.00 H new ATOM 67 N ASN A 6 31.117 33.569 30.307 1.00 0.00 N ATOM 68 CA ASN A 6 30.497 32.308 29.796 1.00 0.00 C ATOM 69 C ASN A 6 30.242 32.218 28.244 1.00 0.00 C ATOM 70 O ASN A 6 29.523 31.321 27.791 1.00 0.00 O ATOM 71 CB ASN A 6 29.211 32.035 30.635 1.00 0.00 C ATOM 72 CG ASN A 6 29.450 31.789 32.145 1.00 0.00 C ATOM 73 OD1 ASN A 6 29.395 32.713 32.956 1.00 0.00 O ATOM 74 ND2 ASN A 6 29.757 30.562 32.538 1.00 0.00 N ATOM 0 H ASN A 6 30.471 34.149 30.842 1.00 0.00 H new ATOM 0 HA ASN A 6 31.236 31.518 29.932 1.00 0.00 H new ATOM 0 HB2 ASN A 6 28.537 32.884 30.524 1.00 0.00 H new ATOM 0 HB3 ASN A 6 28.702 31.166 30.218 1.00 0.00 H new ATOM 0 HD21 ASN A 6 29.951 30.375 33.522 1.00 0.00 H new ATOM 0 HD22 ASN A 6 29.800 29.804 31.857 1.00 0.00 H new ATOM 81 N ALA A 7 30.902 33.068 27.430 1.00 0.00 N ATOM 82 CA ALA A 7 31.196 32.797 26.006 1.00 0.00 C ATOM 83 C ALA A 7 32.745 32.723 25.857 1.00 0.00 C ATOM 84 O ALA A 7 33.296 31.623 25.931 1.00 0.00 O ATOM 85 CB ALA A 7 30.482 33.842 25.124 1.00 0.00 C ATOM 0 H ALA A 7 31.250 33.973 27.746 1.00 0.00 H new ATOM 0 HA ALA A 7 30.805 31.841 25.659 1.00 0.00 H new ATOM 0 HB1 ALA A 7 30.699 33.642 24.075 1.00 0.00 H new ATOM 0 HB2 ALA A 7 29.406 33.784 25.290 1.00 0.00 H new ATOM 0 HB3 ALA A 7 30.836 34.840 25.384 1.00 0.00 H new ATOM 91 N TRP A 8 33.444 33.864 25.675 1.00 0.00 N ATOM 92 CA TRP A 8 34.875 33.909 25.253 1.00 0.00 C ATOM 93 C TRP A 8 35.924 33.470 26.308 1.00 0.00 C ATOM 94 O TRP A 8 36.814 32.684 25.965 1.00 0.00 O ATOM 95 CB TRP A 8 35.239 35.279 24.608 1.00 0.00 C ATOM 96 CG TRP A 8 34.519 35.534 23.272 1.00 0.00 C ATOM 97 CD1 TRP A 8 34.865 34.956 22.032 1.00 0.00 C ATOM 98 CD2 TRP A 8 33.281 36.120 23.077 1.00 0.00 C ATOM 99 NE1 TRP A 8 33.858 35.152 21.068 1.00 0.00 N ATOM 100 CE2 TRP A 8 32.874 35.855 21.746 1.00 0.00 C ATOM 101 CE3 TRP A 8 32.398 36.752 23.985 1.00 0.00 C ATOM 102 CZ2 TRP A 8 31.561 36.188 21.328 1.00 0.00 C ATOM 103 CZ3 TRP A 8 31.116 37.087 23.549 1.00 0.00 C ATOM 104 CH2 TRP A 8 30.701 36.802 22.242 1.00 0.00 C ATOM 0 H TRP A 8 33.036 34.788 25.815 1.00 0.00 H new ATOM 0 HA TRP A 8 34.942 33.128 24.496 1.00 0.00 H new ATOM 0 HB2 TRP A 8 34.990 36.079 25.305 1.00 0.00 H new ATOM 0 HB3 TRP A 8 36.316 35.322 24.446 1.00 0.00 H new ATOM 0 HD1 TRP A 8 35.789 34.428 21.846 1.00 0.00 H new ATOM 0 HE1 TRP A 8 33.853 34.847 20.095 1.00 0.00 H new ATOM 0 HE3 TRP A 8 32.711 36.971 24.995 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 31.232 35.971 20.322 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 30.433 37.574 24.230 1.00 0.00 H new ATOM 0 HH2 TRP A 8 29.698 37.061 21.935 1.00 0.00 H new ATOM 115 N ARG A 9 35.826 33.944 27.565 1.00 0.00 N ATOM 116 CA ARG A 9 36.721 33.492 28.666 1.00 0.00 C ATOM 117 C ARG A 9 36.600 31.976 29.031 1.00 0.00 C ATOM 118 O ARG A 9 37.633 31.325 29.172 1.00 0.00 O ATOM 119 CB ARG A 9 36.527 34.425 29.892 1.00 0.00 C ATOM 120 CG ARG A 9 37.659 34.346 30.933 1.00 0.00 C ATOM 121 CD ARG A 9 37.833 35.600 31.807 1.00 0.00 C ATOM 122 NE ARG A 9 39.105 35.502 32.572 1.00 0.00 N ATOM 123 CZ ARG A 9 40.206 36.248 32.342 1.00 0.00 C ATOM 124 NH1 ARG A 9 40.255 37.265 31.483 1.00 0.00 N ATOM 125 NH2 ARG A 9 41.306 35.952 33.009 1.00 0.00 N ATOM 0 H ARG A 9 35.138 34.641 27.851 1.00 0.00 H new ATOM 0 HA ARG A 9 37.746 33.575 28.304 1.00 0.00 H new ATOM 0 HB2 ARG A 9 36.443 35.454 29.541 1.00 0.00 H new ATOM 0 HB3 ARG A 9 35.584 34.176 30.378 1.00 0.00 H new ATOM 0 HG2 ARG A 9 37.473 33.492 31.584 1.00 0.00 H new ATOM 0 HG3 ARG A 9 38.597 34.152 30.412 1.00 0.00 H new ATOM 0 HD2 ARG A 9 37.841 36.493 31.182 1.00 0.00 H new ATOM 0 HD3 ARG A 9 36.991 35.698 32.492 1.00 0.00 H new ATOM 0 HE ARG A 9 39.148 34.819 33.328 1.00 0.00 H new ATOM 0 HH11 ARG A 9 39.425 37.522 30.949 1.00 0.00 H new ATOM 0 HH12 ARG A 9 41.123 37.787 31.359 1.00 0.00 H new ATOM 0 HH21 ARG A 9 41.306 35.179 33.675 1.00 0.00 H new ATOM 0 HH22 ARG A 9 42.156 36.496 32.859 1.00 0.00 H new ATOM 139 N ALA A 10 35.372 31.433 29.158 1.00 0.00 N ATOM 140 CA ALA A 10 35.083 30.030 29.556 1.00 0.00 C ATOM 141 C ALA A 10 35.831 28.929 28.762 1.00 0.00 C ATOM 142 O ALA A 10 36.683 28.268 29.357 1.00 0.00 O ATOM 143 CB ALA A 10 33.552 29.838 29.593 1.00 0.00 C ATOM 0 H ALA A 10 34.524 31.972 28.982 1.00 0.00 H new ATOM 0 HA ALA A 10 35.498 29.886 30.553 1.00 0.00 H new ATOM 0 HB1 ALA A 10 33.321 28.813 29.883 1.00 0.00 H new ATOM 0 HB2 ALA A 10 33.116 30.527 30.316 1.00 0.00 H new ATOM 0 HB3 ALA A 10 33.136 30.038 28.605 1.00 0.00 H new ATOM 149 N TYR A 11 35.603 28.748 27.446 1.00 0.00 N ATOM 150 CA TYR A 11 36.391 27.764 26.635 1.00 0.00 C ATOM 151 C TYR A 11 37.952 27.936 26.666 1.00 0.00 C ATOM 152 O TYR A 11 38.682 26.945 26.752 1.00 0.00 O ATOM 153 CB TYR A 11 35.815 27.632 25.192 1.00 0.00 C ATOM 154 CG TYR A 11 36.241 28.691 24.149 1.00 0.00 C ATOM 155 CD1 TYR A 11 35.555 29.898 24.035 1.00 0.00 C ATOM 156 CD2 TYR A 11 37.374 28.467 23.352 1.00 0.00 C ATOM 157 CE1 TYR A 11 35.991 30.876 23.142 1.00 0.00 C ATOM 158 CE2 TYR A 11 37.829 29.462 22.487 1.00 0.00 C ATOM 159 CZ TYR A 11 37.143 30.665 22.389 1.00 0.00 C ATOM 160 OH TYR A 11 37.596 31.658 21.557 1.00 0.00 O ATOM 0 H TYR A 11 34.894 29.256 26.917 1.00 0.00 H new ATOM 0 HA TYR A 11 36.253 26.811 27.145 1.00 0.00 H new ATOM 0 HB2 TYR A 11 36.095 26.651 24.808 1.00 0.00 H new ATOM 0 HB3 TYR A 11 34.727 27.649 25.262 1.00 0.00 H new ATOM 0 HD1 TYR A 11 34.680 30.077 24.642 1.00 0.00 H new ATOM 0 HD2 TYR A 11 37.895 27.522 23.408 1.00 0.00 H new ATOM 0 HE1 TYR A 11 35.436 31.796 23.034 1.00 0.00 H new ATOM 0 HE2 TYR A 11 38.716 29.297 21.893 1.00 0.00 H new ATOM 0 HH TYR A 11 38.410 31.357 21.102 1.00 0.00 H new ATOM 170 N ASP A 12 38.427 29.195 26.590 1.00 0.00 N ATOM 171 CA ASP A 12 39.863 29.546 26.483 1.00 0.00 C ATOM 172 C ASP A 12 40.662 29.311 27.806 1.00 0.00 C ATOM 173 O ASP A 12 41.614 28.526 27.799 1.00 0.00 O ATOM 174 CB ASP A 12 39.900 31.006 25.937 1.00 0.00 C ATOM 175 CG ASP A 12 41.265 31.553 25.500 1.00 0.00 C ATOM 176 OD1 ASP A 12 42.081 30.796 24.927 1.00 0.00 O ATOM 177 OD2 ASP A 12 41.516 32.760 25.709 1.00 0.00 O ATOM 0 H ASP A 12 37.816 30.012 26.601 1.00 0.00 H new ATOM 0 HA ASP A 12 40.388 28.882 25.796 1.00 0.00 H new ATOM 0 HB2 ASP A 12 39.223 31.066 25.085 1.00 0.00 H new ATOM 0 HB3 ASP A 12 39.502 31.666 26.708 1.00 0.00 H new ATOM 182 N THR A 13 40.272 29.980 28.909 1.00 0.00 N ATOM 183 CA THR A 13 40.971 29.919 30.227 1.00 0.00 C ATOM 184 C THR A 13 40.060 29.475 31.426 1.00 0.00 C ATOM 185 O THR A 13 40.551 28.743 32.290 1.00 0.00 O ATOM 186 CB THR A 13 41.752 31.250 30.470 1.00 0.00 C ATOM 187 OG1 THR A 13 42.582 31.123 31.620 1.00 0.00 O ATOM 188 CG2 THR A 13 40.913 32.533 30.626 1.00 0.00 C ATOM 0 H THR A 13 39.453 30.588 28.919 1.00 0.00 H new ATOM 0 HA THR A 13 41.699 29.109 30.178 1.00 0.00 H new ATOM 0 HB THR A 13 42.317 31.383 29.547 1.00 0.00 H new ATOM 0 HG1 THR A 13 43.070 31.960 31.765 1.00 0.00 H new ATOM 0 HG21 THR A 13 41.575 33.383 30.789 1.00 0.00 H new ATOM 0 HG22 THR A 13 40.328 32.697 29.721 1.00 0.00 H new ATOM 0 HG23 THR A 13 40.242 32.427 31.478 1.00 0.00 H new ATOM 196 N ALA A 14 38.789 29.929 31.525 1.00 0.00 N ATOM 197 CA ALA A 14 37.961 29.797 32.762 1.00 0.00 C ATOM 198 C ALA A 14 37.138 28.498 33.025 1.00 0.00 C ATOM 199 O ALA A 14 36.621 28.340 34.135 1.00 0.00 O ATOM 200 CB ALA A 14 37.077 31.049 32.890 1.00 0.00 C ATOM 0 H ALA A 14 38.304 30.396 30.758 1.00 0.00 H new ATOM 0 HA ALA A 14 38.710 29.702 33.548 1.00 0.00 H new ATOM 0 HB1 ALA A 14 36.464 30.971 33.788 1.00 0.00 H new ATOM 0 HB2 ALA A 14 37.708 31.935 32.957 1.00 0.00 H new ATOM 0 HB3 ALA A 14 36.431 31.129 32.016 1.00 0.00 H new ATOM 206 N SER A 15 37.049 27.554 32.077 1.00 0.00 N ATOM 207 CA SER A 15 36.636 26.147 32.357 1.00 0.00 C ATOM 208 C SER A 15 37.818 25.256 32.868 1.00 0.00 C ATOM 209 O SER A 15 37.592 24.403 33.731 1.00 0.00 O ATOM 210 CB SER A 15 35.920 25.553 31.124 1.00 0.00 C ATOM 211 OG SER A 15 34.754 26.308 30.800 1.00 0.00 O ATOM 0 H SER A 15 37.258 27.731 31.094 1.00 0.00 H new ATOM 0 HA SER A 15 35.925 26.161 33.183 1.00 0.00 H new ATOM 0 HB2 SER A 15 36.601 25.544 30.273 1.00 0.00 H new ATOM 0 HB3 SER A 15 35.644 24.517 31.323 1.00 0.00 H new ATOM 0 HG SER A 15 34.318 25.915 30.015 1.00 0.00 H new ATOM 217 N ALA A 16 39.072 25.494 32.412 1.00 0.00 N ATOM 218 CA ALA A 16 40.298 25.070 33.143 1.00 0.00 C ATOM 219 C ALA A 16 40.621 25.780 34.504 1.00 0.00 C ATOM 220 O ALA A 16 41.492 25.271 35.215 1.00 0.00 O ATOM 221 CB ALA A 16 41.499 25.198 32.189 1.00 0.00 C ATOM 0 H ALA A 16 39.264 25.980 31.536 1.00 0.00 H new ATOM 0 HA ALA A 16 40.094 24.043 33.447 1.00 0.00 H new ATOM 0 HB1 ALA A 16 42.408 24.892 32.706 1.00 0.00 H new ATOM 0 HB2 ALA A 16 41.343 24.559 31.320 1.00 0.00 H new ATOM 0 HB3 ALA A 16 41.597 26.234 31.865 1.00 0.00 H new ATOM 227 N GLU A 17 39.915 26.858 34.941 1.00 0.00 N ATOM 228 CA GLU A 17 39.840 27.231 36.395 1.00 0.00 C ATOM 229 C GLU A 17 39.361 26.072 37.320 1.00 0.00 C ATOM 230 O GLU A 17 39.968 25.858 38.373 1.00 0.00 O ATOM 231 CB GLU A 17 38.936 28.464 36.683 1.00 0.00 C ATOM 232 CG GLU A 17 39.550 29.842 36.381 1.00 0.00 C ATOM 233 CD GLU A 17 38.593 30.983 36.750 1.00 0.00 C ATOM 234 OE1 GLU A 17 38.466 31.296 37.955 1.00 0.00 O ATOM 235 OE2 GLU A 17 37.959 31.566 35.846 1.00 0.00 O ATOM 0 H GLU A 17 39.394 27.481 34.323 1.00 0.00 H new ATOM 0 HA GLU A 17 40.876 27.477 36.628 1.00 0.00 H new ATOM 0 HB2 GLU A 17 38.021 28.361 36.100 1.00 0.00 H new ATOM 0 HB3 GLU A 17 38.649 28.440 37.734 1.00 0.00 H new ATOM 0 HG2 GLU A 17 40.482 29.955 36.936 1.00 0.00 H new ATOM 0 HG3 GLU A 17 39.800 29.905 35.322 1.00 0.00 H new ATOM 242 N ARG A 18 38.290 25.346 36.924 1.00 0.00 N ATOM 243 CA ARG A 18 37.795 24.134 37.626 1.00 0.00 C ATOM 244 C ARG A 18 37.088 24.544 38.943 1.00 0.00 C ATOM 245 O ARG A 18 37.656 24.432 40.034 1.00 0.00 O ATOM 246 CB ARG A 18 38.857 23.004 37.793 1.00 0.00 C ATOM 247 CG ARG A 18 39.459 22.468 36.468 1.00 0.00 C ATOM 248 CD ARG A 18 40.707 21.589 36.654 1.00 0.00 C ATOM 249 NE ARG A 18 41.919 22.442 36.765 1.00 0.00 N ATOM 250 CZ ARG A 18 43.030 22.303 36.018 1.00 0.00 C ATOM 251 NH1 ARG A 18 43.283 21.248 35.247 1.00 0.00 N ATOM 252 NH2 ARG A 18 43.922 23.275 36.052 1.00 0.00 N ATOM 0 H ARG A 18 37.738 25.586 36.100 1.00 0.00 H new ATOM 0 HA ARG A 18 37.053 23.661 36.982 1.00 0.00 H new ATOM 0 HB2 ARG A 18 39.668 23.378 38.418 1.00 0.00 H new ATOM 0 HB3 ARG A 18 38.399 22.173 38.329 1.00 0.00 H new ATOM 0 HG2 ARG A 18 38.697 21.892 35.943 1.00 0.00 H new ATOM 0 HG3 ARG A 18 39.716 23.314 35.830 1.00 0.00 H new ATOM 0 HD2 ARG A 18 40.600 20.977 37.549 1.00 0.00 H new ATOM 0 HD3 ARG A 18 40.809 20.906 35.811 1.00 0.00 H new ATOM 0 HE ARG A 18 41.908 23.189 37.460 1.00 0.00 H new ATOM 0 HH11 ARG A 18 42.613 20.480 35.197 1.00 0.00 H new ATOM 0 HH12 ARG A 18 44.147 21.207 34.706 1.00 0.00 H new ATOM 0 HH21 ARG A 18 43.758 24.098 36.632 1.00 0.00 H new ATOM 0 HH22 ARG A 18 44.776 23.203 35.499 1.00 0.00 H new ATOM 266 N ARG A 19 35.841 25.042 38.809 1.00 0.00 N ATOM 267 CA ARG A 19 35.025 25.532 39.939 1.00 0.00 C ATOM 268 C ARG A 19 34.663 24.357 40.860 1.00 0.00 C ATOM 269 O ARG A 19 34.104 23.351 40.405 1.00 0.00 O ATOM 270 CB ARG A 19 33.729 26.234 39.442 1.00 0.00 C ATOM 271 CG ARG A 19 33.066 27.170 40.480 1.00 0.00 C ATOM 272 CD ARG A 19 33.854 28.484 40.631 1.00 0.00 C ATOM 273 NE ARG A 19 33.378 29.330 41.750 1.00 0.00 N ATOM 274 CZ ARG A 19 33.257 30.670 41.684 1.00 0.00 C ATOM 275 NH1 ARG A 19 33.245 31.360 40.545 1.00 0.00 N ATOM 276 NH2 ARG A 19 33.143 31.338 42.815 1.00 0.00 N ATOM 0 H ARG A 19 35.369 25.116 37.908 1.00 0.00 H new ATOM 0 HA ARG A 19 35.613 26.266 40.491 1.00 0.00 H new ATOM 0 HB2 ARG A 19 33.964 26.812 38.549 1.00 0.00 H new ATOM 0 HB3 ARG A 19 33.008 25.471 39.147 1.00 0.00 H new ATOM 0 HG2 ARG A 19 32.043 27.390 40.174 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.009 26.665 41.444 1.00 0.00 H new ATOM 0 HD2 ARG A 19 34.908 28.252 40.784 1.00 0.00 H new ATOM 0 HD3 ARG A 19 33.784 29.050 39.702 1.00 0.00 H new ATOM 0 HE ARG A 19 33.126 28.869 42.625 1.00 0.00 H new ATOM 0 HH11 ARG A 19 33.331 30.873 39.653 1.00 0.00 H new ATOM 0 HH12 ARG A 19 33.150 32.375 40.565 1.00 0.00 H new ATOM 0 HH21 ARG A 19 33.148 30.839 43.705 1.00 0.00 H new ATOM 0 HH22 ARG A 19 33.050 32.354 42.800 1.00 0.00 H new ATOM 290 N LEU A 20 35.043 24.500 42.140 1.00 0.00 N ATOM 291 CA LEU A 20 34.818 23.455 43.177 1.00 0.00 C ATOM 292 C LEU A 20 35.895 22.318 43.141 1.00 0.00 C ATOM 293 O LEU A 20 36.336 21.901 44.215 1.00 0.00 O ATOM 294 CB LEU A 20 33.330 22.974 43.289 1.00 0.00 C ATOM 295 CG LEU A 20 32.278 24.135 43.397 1.00 0.00 C ATOM 296 CD1 LEU A 20 31.122 24.016 42.385 1.00 0.00 C ATOM 297 CD2 LEU A 20 31.789 24.371 44.833 1.00 0.00 C ATOM 0 H LEU A 20 35.512 25.334 42.493 1.00 0.00 H new ATOM 0 HA LEU A 20 34.982 23.945 44.137 1.00 0.00 H new ATOM 0 HB2 LEU A 20 33.092 22.364 42.417 1.00 0.00 H new ATOM 0 HB3 LEU A 20 33.234 22.331 44.164 1.00 0.00 H new ATOM 0 HG LEU A 20 32.820 25.036 43.112 1.00 0.00 H new ATOM 0 HD11 LEU A 20 30.435 24.851 42.518 1.00 0.00 H new ATOM 0 HD12 LEU A 20 31.523 24.033 41.371 1.00 0.00 H new ATOM 0 HD13 LEU A 20 30.590 23.079 42.549 1.00 0.00 H new ATOM 0 HD21 LEU A 20 31.064 25.185 44.841 1.00 0.00 H new ATOM 0 HD22 LEU A 20 31.319 23.463 45.211 1.00 0.00 H new ATOM 0 HD23 LEU A 20 32.636 24.632 45.467 1.00 0.00 H new ATOM 309 N SER A 21 36.320 21.831 41.943 1.00 0.00 N ATOM 310 CA SER A 21 37.300 20.720 41.756 1.00 0.00 C ATOM 311 C SER A 21 36.713 19.294 41.980 1.00 0.00 C ATOM 312 O SER A 21 36.927 18.413 41.142 1.00 0.00 O ATOM 313 CB SER A 21 38.687 20.943 42.410 1.00 0.00 C ATOM 314 OG SER A 21 39.633 19.976 41.964 1.00 0.00 O ATOM 0 H SER A 21 35.983 22.208 41.057 1.00 0.00 H new ATOM 0 HA SER A 21 37.513 20.762 40.688 1.00 0.00 H new ATOM 0 HB2 SER A 21 39.047 21.944 42.171 1.00 0.00 H new ATOM 0 HB3 SER A 21 38.593 20.889 43.495 1.00 0.00 H new ATOM 0 HG SER A 21 40.498 20.143 42.392 1.00 0.00 H new ATOM 320 N GLY A 22 35.987 19.075 43.094 1.00 0.00 N ATOM 321 CA GLY A 22 35.352 17.782 43.427 1.00 0.00 C ATOM 322 C GLY A 22 34.266 17.283 42.450 1.00 0.00 C ATOM 323 O GLY A 22 34.424 16.220 41.845 1.00 0.00 O ATOM 0 H GLY A 22 35.823 19.797 43.795 1.00 0.00 H new ATOM 0 HA2 GLY A 22 36.132 17.023 43.488 1.00 0.00 H new ATOM 0 HA3 GLY A 22 34.908 17.864 44.419 1.00 0.00 H new ATOM 327 N THR A 23 33.180 18.062 42.314 1.00 0.00 N ATOM 328 CA THR A 23 32.024 17.717 41.435 1.00 0.00 C ATOM 329 C THR A 23 32.321 18.018 39.918 1.00 0.00 C ATOM 330 O THR A 23 33.189 18.855 39.640 1.00 0.00 O ATOM 331 CB THR A 23 30.729 18.387 41.990 1.00 0.00 C ATOM 332 OG1 THR A 23 30.892 19.797 42.138 1.00 0.00 O ATOM 333 CG2 THR A 23 30.266 17.784 43.334 1.00 0.00 C ATOM 0 H THR A 23 33.068 18.949 42.805 1.00 0.00 H new ATOM 0 HA THR A 23 31.856 16.640 41.459 1.00 0.00 H new ATOM 0 HB THR A 23 29.956 18.185 41.248 1.00 0.00 H new ATOM 0 HG1 THR A 23 30.063 20.187 42.486 1.00 0.00 H new ATOM 0 HG21 THR A 23 29.361 18.292 43.668 1.00 0.00 H new ATOM 0 HG22 THR A 23 30.059 16.722 43.204 1.00 0.00 H new ATOM 0 HG23 THR A 23 31.050 17.912 44.080 1.00 0.00 H new ATOM 341 N PRO A 24 31.710 17.325 38.906 1.00 0.00 N ATOM 342 CA PRO A 24 32.346 17.124 37.576 1.00 0.00 C ATOM 343 C PRO A 24 32.429 18.390 36.685 1.00 0.00 C ATOM 344 O PRO A 24 31.400 18.994 36.396 1.00 0.00 O ATOM 345 CB PRO A 24 31.483 16.032 36.908 1.00 0.00 C ATOM 346 CG PRO A 24 30.471 15.530 37.937 1.00 0.00 C ATOM 347 CD PRO A 24 30.465 16.549 39.073 1.00 0.00 C ATOM 0 HA PRO A 24 33.393 16.850 37.703 1.00 0.00 H new ATOM 0 HB2 PRO A 24 30.970 16.434 36.034 1.00 0.00 H new ATOM 0 HB3 PRO A 24 32.110 15.211 36.560 1.00 0.00 H new ATOM 0 HG2 PRO A 24 29.480 15.438 37.493 1.00 0.00 H new ATOM 0 HG3 PRO A 24 30.749 14.542 38.304 1.00 0.00 H new ATOM 0 HD2 PRO A 24 29.589 17.195 39.018 1.00 0.00 H new ATOM 0 HD3 PRO A 24 30.436 16.055 40.044 1.00 0.00 H new ATOM 355 N ILE A 25 33.640 18.753 36.235 1.00 0.00 N ATOM 356 CA ILE A 25 33.913 20.025 35.489 1.00 0.00 C ATOM 357 C ILE A 25 33.219 20.170 34.093 1.00 0.00 C ATOM 358 O ILE A 25 32.817 21.284 33.750 1.00 0.00 O ATOM 359 CB ILE A 25 35.469 20.289 35.524 1.00 0.00 C ATOM 360 CG1 ILE A 25 35.890 20.960 36.867 1.00 0.00 C ATOM 361 CG2 ILE A 25 36.055 21.129 34.354 1.00 0.00 C ATOM 362 CD1 ILE A 25 36.074 20.060 38.095 1.00 0.00 C ATOM 0 H ILE A 25 34.473 18.180 36.371 1.00 0.00 H new ATOM 0 HA ILE A 25 33.412 20.843 36.006 1.00 0.00 H new ATOM 0 HB ILE A 25 35.890 19.290 35.416 1.00 0.00 H new ATOM 0 HG12 ILE A 25 36.828 21.488 36.697 1.00 0.00 H new ATOM 0 HG13 ILE A 25 35.141 21.712 37.114 1.00 0.00 H new ATOM 0 HG21 ILE A 25 37.131 21.242 34.490 1.00 0.00 H new ATOM 0 HG22 ILE A 25 35.860 20.622 33.409 1.00 0.00 H new ATOM 0 HG23 ILE A 25 35.586 22.113 34.342 1.00 0.00 H new ATOM 0 HD11 ILE A 25 36.366 20.668 38.951 1.00 0.00 H new ATOM 0 HD12 ILE A 25 35.137 19.549 38.316 1.00 0.00 H new ATOM 0 HD13 ILE A 25 36.850 19.322 37.892 1.00 0.00 H new ATOM 374 N SER A 26 33.063 19.091 33.305 1.00 0.00 N ATOM 375 CA SER A 26 32.144 19.067 32.126 1.00 0.00 C ATOM 376 C SER A 26 30.665 19.510 32.403 1.00 0.00 C ATOM 377 O SER A 26 30.125 20.360 31.690 1.00 0.00 O ATOM 378 CB SER A 26 32.221 17.657 31.489 1.00 0.00 C ATOM 379 OG SER A 26 31.806 16.634 32.394 1.00 0.00 O ATOM 0 H SER A 26 33.560 18.213 33.456 1.00 0.00 H new ATOM 0 HA SER A 26 32.493 19.833 31.433 1.00 0.00 H new ATOM 0 HB2 SER A 26 31.594 17.628 30.598 1.00 0.00 H new ATOM 0 HB3 SER A 26 33.243 17.461 31.166 1.00 0.00 H new ATOM 0 HG SER A 26 31.868 15.761 31.952 1.00 0.00 H new ATOM 385 N PHE A 27 30.058 18.950 33.462 1.00 0.00 N ATOM 386 CA PHE A 27 28.697 19.309 33.955 1.00 0.00 C ATOM 387 C PHE A 27 28.578 20.638 34.768 1.00 0.00 C ATOM 388 O PHE A 27 27.532 21.287 34.719 1.00 0.00 O ATOM 389 CB PHE A 27 28.196 18.115 34.824 1.00 0.00 C ATOM 390 CG PHE A 27 27.843 16.844 34.028 1.00 0.00 C ATOM 391 CD1 PHE A 27 26.650 16.801 33.299 1.00 0.00 C ATOM 392 CD2 PHE A 27 28.720 15.754 33.970 1.00 0.00 C ATOM 393 CE1 PHE A 27 26.342 15.688 32.522 1.00 0.00 C ATOM 394 CE2 PHE A 27 28.406 14.638 33.200 1.00 0.00 C ATOM 395 CZ PHE A 27 27.218 14.607 32.475 1.00 0.00 C ATOM 0 H PHE A 27 30.500 18.218 34.018 1.00 0.00 H new ATOM 0 HA PHE A 27 28.087 19.493 33.071 1.00 0.00 H new ATOM 0 HB2 PHE A 27 28.965 17.867 35.555 1.00 0.00 H new ATOM 0 HB3 PHE A 27 27.316 18.434 35.383 1.00 0.00 H new ATOM 0 HD1 PHE A 27 25.965 17.635 33.339 1.00 0.00 H new ATOM 0 HD2 PHE A 27 29.646 15.779 34.526 1.00 0.00 H new ATOM 0 HE1 PHE A 27 25.423 15.663 31.955 1.00 0.00 H new ATOM 0 HE2 PHE A 27 29.083 13.797 33.165 1.00 0.00 H new ATOM 0 HZ PHE A 27 26.975 13.743 31.875 1.00 0.00 H new ATOM 405 N ILE A 28 29.619 21.005 35.531 1.00 0.00 N ATOM 406 CA ILE A 28 29.684 22.220 36.396 1.00 0.00 C ATOM 407 C ILE A 28 30.064 23.505 35.599 1.00 0.00 C ATOM 408 O ILE A 28 29.537 24.575 35.920 1.00 0.00 O ATOM 409 CB ILE A 28 30.613 21.880 37.627 1.00 0.00 C ATOM 410 CG1 ILE A 28 29.928 20.897 38.626 1.00 0.00 C ATOM 411 CG2 ILE A 28 31.264 23.068 38.376 1.00 0.00 C ATOM 412 CD1 ILE A 28 28.797 21.469 39.500 1.00 0.00 C ATOM 0 H ILE A 28 30.475 20.452 35.573 1.00 0.00 H new ATOM 0 HA ILE A 28 28.698 22.476 36.785 1.00 0.00 H new ATOM 0 HB ILE A 28 31.459 21.388 37.146 1.00 0.00 H new ATOM 0 HG12 ILE A 28 29.526 20.059 38.056 1.00 0.00 H new ATOM 0 HG13 ILE A 28 30.696 20.494 39.286 1.00 0.00 H new ATOM 0 HG21 ILE A 28 31.874 22.690 39.197 1.00 0.00 H new ATOM 0 HG22 ILE A 28 31.892 23.632 37.687 1.00 0.00 H new ATOM 0 HG23 ILE A 28 30.485 23.719 38.773 1.00 0.00 H new ATOM 0 HD11 ILE A 28 28.406 20.685 40.149 1.00 0.00 H new ATOM 0 HD12 ILE A 28 29.186 22.284 40.110 1.00 0.00 H new ATOM 0 HD13 ILE A 28 27.997 21.843 38.861 1.00 0.00 H new ATOM 424 N LEU A 29 30.954 23.411 34.592 1.00 0.00 N ATOM 425 CA LEU A 29 31.236 24.531 33.645 1.00 0.00 C ATOM 426 C LEU A 29 30.740 24.189 32.201 1.00 0.00 C ATOM 427 O LEU A 29 31.432 24.359 31.194 1.00 0.00 O ATOM 428 CB LEU A 29 32.737 24.892 33.763 1.00 0.00 C ATOM 429 CG LEU A 29 33.187 25.302 35.202 1.00 0.00 C ATOM 430 CD1 LEU A 29 34.457 24.548 35.603 1.00 0.00 C ATOM 431 CD2 LEU A 29 33.229 26.822 35.418 1.00 0.00 C ATOM 0 H LEU A 29 31.498 22.569 34.405 1.00 0.00 H new ATOM 0 HA LEU A 29 30.671 25.427 33.904 1.00 0.00 H new ATOM 0 HB2 LEU A 29 33.331 24.038 33.439 1.00 0.00 H new ATOM 0 HB3 LEU A 29 32.957 25.711 33.079 1.00 0.00 H new ATOM 0 HG LEU A 29 32.416 24.984 35.904 1.00 0.00 H new ATOM 0 HD11 LEU A 29 34.755 24.846 36.608 1.00 0.00 H new ATOM 0 HD12 LEU A 29 34.264 23.475 35.585 1.00 0.00 H new ATOM 0 HD13 LEU A 29 35.257 24.784 34.902 1.00 0.00 H new ATOM 0 HD21 LEU A 29 33.549 27.036 36.438 1.00 0.00 H new ATOM 0 HD22 LEU A 29 33.932 27.270 34.715 1.00 0.00 H new ATOM 0 HD23 LEU A 29 32.236 27.240 35.254 1.00 0.00 H new ATOM 443 N LEU A 30 29.461 23.779 32.164 1.00 0.00 N ATOM 444 CA LEU A 30 28.609 23.574 30.975 1.00 0.00 C ATOM 445 C LEU A 30 28.563 24.752 29.955 1.00 0.00 C ATOM 446 O LEU A 30 28.661 25.930 30.304 1.00 0.00 O ATOM 447 CB LEU A 30 27.193 23.268 31.567 1.00 0.00 C ATOM 448 CG LEU A 30 26.506 24.398 32.421 1.00 0.00 C ATOM 449 CD1 LEU A 30 25.043 24.632 32.012 1.00 0.00 C ATOM 450 CD2 LEU A 30 26.620 24.192 33.946 1.00 0.00 C ATOM 0 H LEU A 30 28.957 23.566 33.025 1.00 0.00 H new ATOM 0 HA LEU A 30 29.021 22.769 30.366 1.00 0.00 H new ATOM 0 HB2 LEU A 30 26.528 23.020 30.740 1.00 0.00 H new ATOM 0 HB3 LEU A 30 27.273 22.377 32.190 1.00 0.00 H new ATOM 0 HG LEU A 30 27.075 25.299 32.190 1.00 0.00 H new ATOM 0 HD11 LEU A 30 24.614 25.421 32.630 1.00 0.00 H new ATOM 0 HD12 LEU A 30 25.001 24.929 30.964 1.00 0.00 H new ATOM 0 HD13 LEU A 30 24.475 23.712 32.151 1.00 0.00 H new ATOM 0 HD21 LEU A 30 26.122 25.013 34.462 1.00 0.00 H new ATOM 0 HD22 LEU A 30 26.147 23.249 34.222 1.00 0.00 H new ATOM 0 HD23 LEU A 30 27.671 24.168 34.232 1.00 0.00 H new HETATM 462 N NH2 A 31 28.389 24.460 28.675 1.00 0.00 N TER 465 NH2 A 31 CONECT 1 2 3 7 CONECT 2 1 CONECT 3 1 4 5 6 CONECT 4 3 CONECT 5 3 CONECT 6 3 CONECT 7 1 CONECT 445 462 CONECT 462 445 463 464 CONECT 463 462 CONECT 464 462 END