HEADER HORMONE/GROWTH FACTOR RECEPTOR 05-MAR-02 1L4T TITLE SOLUTION NMR STRUCTURE OF THE CCK2E3 COMPND MOL_ID: 1; COMPND 2 MOLECULE: GASTRIN/CHOLECYSTOKININ TYPE B RECEPTOR; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: EXTRACELLULAR DOMAIN, RESIDUES 352-379; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS SYNTHESIZED USING SOLID SOURCE 4 PHASE PEPTIDE SYNTHESIS. THE SEQUENCE OCCURS NATURALLY IN SOURCE 5 HOMO SAPIENS (HUMANS). KEYWDS HORMONE/GROWTH FACTOR RECEPTOR EXPDTA SOLUTION NMR MDLTYP MINIMIZED AVERAGE AUTHOR C.GIRAGOSSIAN,D.F.MIERKE REVDAT 2 24-FEB-09 1L4T 1 VERSN REVDAT 1 28-JAN-03 1L4T 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-2 RECEPTOR JRNL REF BIOCHEMISTRY V. 41 4560 2002 JRNL REFN ISSN 0006-2960 JRNL PMID 11926817 JRNL DOI 10.1021/BI0160009 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : NULL REMARK 3 AUTHORS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1L4T COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 11-MAR-02. REMARK 100 THE RCSB ID CODE IS RCSB015645. 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 : NULL 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 LENGTHS 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,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) 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 RES CSSEQI ATM2 DEVIATION REMARK 500 HIS A 14 CG HIS A 14 CD2 0.054 REMARK 500 REMARK 500 REMARK: NULL 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 6 NE - CZ - NH1 ANGL. DEV. = 4.0 DEGREES REMARK 500 HIS A 14 ND1 - CE1 - NE2 ANGL. DEV. = 8.8 DEGREES REMARK 500 ARG A 15 NE - CZ - NH1 ANGL. DEV. = 3.8 DEGREES REMARK 500 HIS A 26 ND1 - CE1 - NE2 ANGL. DEV. = 8.8 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 PRO A 21 -153.46 -89.05 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 30 DBREF 1L4T A 2 29 UNP P32239 GASR_HUMAN 352 379 SEQRES 1 A 30 ACE ALA ASN THR TRP ARG ALA PHE ASP GLY PRO GLY ALA SEQRES 2 A 30 HIS ARG ALA LEU SER GLY ALA PRO ILE SER PHE ILE HIS SEQRES 3 A 30 LEU LEU SER NH2 HET ACE A 1 6 HET NH2 A 30 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 2 ASP A 9 1 8 HELIX 2 2 GLY A 12 GLY A 19 1 8 HELIX 3 3 PRO A 21 SER A 29 1 9 LINK C ACE A 1 N ALA A 2 1555 1555 1.34 LINK C SER A 29 N NH2 A 30 1555 1555 1.33 SITE 1 AC1 1 TRP A 5 SITE 1 AC2 1 SER A 29 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 HETATM 1 C ACE A 1 40.359 23.991 11.121 1.00 0.00 C HETATM 2 O ACE A 1 39.648 24.627 10.340 1.00 0.00 O HETATM 3 CH3 ACE A 1 41.872 23.937 10.916 1.00 0.00 C HETATM 4 H1 ACE A 1 42.240 22.895 10.862 1.00 0.00 H HETATM 5 H2 ACE A 1 42.166 24.435 9.974 1.00 0.00 H HETATM 6 H3 ACE A 1 42.409 24.446 11.739 1.00 0.00 H ATOM 7 N ALA A 2 39.893 23.322 12.188 1.00 0.00 N ATOM 8 CA ALA A 2 38.442 23.172 12.500 1.00 0.00 C ATOM 9 C ALA A 2 37.619 24.488 12.664 1.00 0.00 C ATOM 10 O ALA A 2 36.595 24.647 11.994 1.00 0.00 O ATOM 11 CB ALA A 2 38.308 22.268 13.743 1.00 0.00 C ATOM 12 H ALA A 2 40.614 22.852 12.747 1.00 0.00 H ATOM 13 HA ALA A 2 37.991 22.610 11.660 1.00 0.00 H ATOM 14 HB1 ALA A 2 38.797 21.287 13.597 1.00 0.00 H ATOM 15 HB2 ALA A 2 38.757 22.726 14.645 1.00 0.00 H ATOM 16 HB3 ALA A 2 37.249 22.060 13.981 1.00 0.00 H ATOM 17 N ASN A 3 38.084 25.424 13.514 1.00 0.00 N ATOM 18 CA ASN A 3 37.468 26.776 13.673 1.00 0.00 C ATOM 19 C ASN A 3 37.647 27.750 12.460 1.00 0.00 C ATOM 20 O ASN A 3 36.761 28.580 12.237 1.00 0.00 O ATOM 21 CB ASN A 3 37.990 27.448 14.977 1.00 0.00 C ATOM 22 CG ASN A 3 37.566 26.772 16.303 1.00 0.00 C ATOM 23 OD1 ASN A 3 38.020 25.679 16.640 1.00 0.00 O ATOM 24 ND2 ASN A 3 36.705 27.405 17.085 1.00 0.00 N ATOM 25 H ASN A 3 38.949 25.166 14.004 1.00 0.00 H ATOM 26 HA ASN A 3 36.376 26.637 13.798 1.00 0.00 H ATOM 27 HB2 ASN A 3 39.096 27.500 14.955 1.00 0.00 H ATOM 28 HB3 ASN A 3 37.675 28.511 14.994 1.00 0.00 H ATOM 29 HD21 ASN A 3 36.376 28.321 16.761 1.00 0.00 H ATOM 30 HD22 ASN A 3 36.453 26.937 17.963 1.00 0.00 H ATOM 31 N THR A 4 38.761 27.666 11.696 1.00 0.00 N ATOM 32 CA THR A 4 39.072 28.586 10.562 1.00 0.00 C ATOM 33 C THR A 4 38.051 28.470 9.380 1.00 0.00 C ATOM 34 O THR A 4 37.371 29.456 9.083 1.00 0.00 O ATOM 35 CB THR A 4 40.566 28.401 10.139 1.00 0.00 C ATOM 36 OG1 THR A 4 41.429 28.553 11.265 1.00 0.00 O ATOM 37 CG2 THR A 4 41.058 29.396 9.072 1.00 0.00 C ATOM 38 H THR A 4 39.420 26.935 11.986 1.00 0.00 H ATOM 39 HA THR A 4 38.989 29.618 10.958 1.00 0.00 H ATOM 40 HB THR A 4 40.707 27.378 9.742 1.00 0.00 H ATOM 41 HG1 THR A 4 41.308 29.454 11.573 1.00 0.00 H ATOM 42 HG21 THR A 4 42.123 29.229 8.829 1.00 0.00 H ATOM 43 HG22 THR A 4 40.494 29.298 8.126 1.00 0.00 H ATOM 44 HG23 THR A 4 40.958 30.444 9.411 1.00 0.00 H ATOM 45 N TRP A 5 37.929 27.287 8.738 1.00 0.00 N ATOM 46 CA TRP A 5 36.925 27.044 7.657 1.00 0.00 C ATOM 47 C TRP A 5 35.414 27.104 8.055 1.00 0.00 C ATOM 48 O TRP A 5 34.600 27.535 7.231 1.00 0.00 O ATOM 49 CB TRP A 5 37.271 25.767 6.833 1.00 0.00 C ATOM 50 CG TRP A 5 37.436 24.414 7.560 1.00 0.00 C ATOM 51 CD1 TRP A 5 36.454 23.721 8.305 1.00 0.00 C ATOM 52 CD2 TRP A 5 38.551 23.590 7.576 1.00 0.00 C ATOM 53 NE1 TRP A 5 36.937 22.502 8.811 1.00 0.00 N ATOM 54 CE2 TRP A 5 38.237 22.436 8.340 1.00 0.00 C ATOM 55 CE3 TRP A 5 39.837 23.731 6.989 1.00 0.00 C ATOM 56 CZ2 TRP A 5 39.204 21.418 8.522 1.00 0.00 C ATOM 57 CZ3 TRP A 5 40.772 22.712 7.180 1.00 0.00 C ATOM 58 CH2 TRP A 5 40.460 21.574 7.934 1.00 0.00 C ATOM 59 H TRP A 5 38.548 26.544 9.081 1.00 0.00 H ATOM 60 HA TRP A 5 37.055 27.875 6.935 1.00 0.00 H ATOM 61 HB2 TRP A 5 36.516 25.637 6.035 1.00 0.00 H ATOM 62 HB3 TRP A 5 38.197 25.981 6.268 1.00 0.00 H ATOM 63 HD1 TRP A 5 35.443 24.066 8.462 1.00 0.00 H ATOM 64 HE1 TRP A 5 36.436 21.809 9.378 1.00 0.00 H ATOM 65 HE3 TRP A 5 40.095 24.601 6.403 1.00 0.00 H ATOM 66 HZ2 TRP A 5 38.977 20.534 9.101 1.00 0.00 H ATOM 67 HZ3 TRP A 5 41.751 22.803 6.733 1.00 0.00 H ATOM 68 HH2 TRP A 5 41.205 20.802 8.060 1.00 0.00 H ATOM 69 N ARG A 6 35.039 26.696 9.286 1.00 0.00 N ATOM 70 CA ARG A 6 33.632 26.735 9.774 1.00 0.00 C ATOM 71 C ARG A 6 33.061 28.179 9.962 1.00 0.00 C ATOM 72 O ARG A 6 31.967 28.457 9.463 1.00 0.00 O ATOM 73 CB ARG A 6 33.546 25.878 11.066 1.00 0.00 C ATOM 74 CG ARG A 6 32.109 25.533 11.528 1.00 0.00 C ATOM 75 CD ARG A 6 32.028 24.872 12.919 1.00 0.00 C ATOM 76 NE ARG A 6 32.294 25.845 14.013 1.00 0.00 N ATOM 77 CZ ARG A 6 33.360 25.821 14.838 1.00 0.00 C ATOM 78 NH1 ARG A 6 34.293 24.871 14.831 1.00 0.00 N ATOM 79 NH2 ARG A 6 33.485 26.806 15.708 1.00 0.00 N ATOM 80 H ARG A 6 35.808 26.368 9.882 1.00 0.00 H ATOM 81 HA ARG A 6 33.009 26.227 9.010 1.00 0.00 H ATOM 82 HB2 ARG A 6 34.083 24.919 10.925 1.00 0.00 H ATOM 83 HB3 ARG A 6 34.093 26.393 11.880 1.00 0.00 H ATOM 84 HG2 ARG A 6 31.470 26.435 11.517 1.00 0.00 H ATOM 85 HG3 ARG A 6 31.652 24.854 10.784 1.00 0.00 H ATOM 86 HD2 ARG A 6 31.005 24.480 13.063 1.00 0.00 H ATOM 87 HD3 ARG A 6 32.681 23.980 12.962 1.00 0.00 H ATOM 88 HE ARG A 6 31.678 26.653 14.156 1.00 0.00 H ATOM 89 HH11 ARG A 6 34.175 24.116 14.147 1.00 0.00 H ATOM 90 HH12 ARG A 6 35.054 24.972 15.512 1.00 0.00 H ATOM 91 HH21 ARG A 6 32.757 27.529 15.690 1.00 0.00 H ATOM 92 HH22 ARG A 6 34.304 26.774 16.324 1.00 0.00 H ATOM 93 N ALA A 7 33.798 29.080 10.647 1.00 0.00 N ATOM 94 CA ALA A 7 33.398 30.501 10.838 1.00 0.00 C ATOM 95 C ALA A 7 33.129 31.354 9.559 1.00 0.00 C ATOM 96 O ALA A 7 32.190 32.155 9.569 1.00 0.00 O ATOM 97 CB ALA A 7 34.462 31.185 11.719 1.00 0.00 C ATOM 98 H ALA A 7 34.692 28.722 11.001 1.00 0.00 H ATOM 99 HA ALA A 7 32.465 30.495 11.430 1.00 0.00 H ATOM 100 HB1 ALA A 7 35.451 31.228 11.223 1.00 0.00 H ATOM 101 HB2 ALA A 7 34.178 32.224 11.968 1.00 0.00 H ATOM 102 HB3 ALA A 7 34.602 30.659 12.683 1.00 0.00 H ATOM 103 N PHE A 8 33.929 31.190 8.481 1.00 0.00 N ATOM 104 CA PHE A 8 33.797 31.994 7.235 1.00 0.00 C ATOM 105 C PHE A 8 32.498 31.694 6.420 1.00 0.00 C ATOM 106 O PHE A 8 31.723 32.626 6.186 1.00 0.00 O ATOM 107 CB PHE A 8 35.108 31.854 6.403 1.00 0.00 C ATOM 108 CG PHE A 8 35.326 32.962 5.355 1.00 0.00 C ATOM 109 CD1 PHE A 8 35.907 34.178 5.738 1.00 0.00 C ATOM 110 CD2 PHE A 8 34.952 32.771 4.020 1.00 0.00 C ATOM 111 CE1 PHE A 8 36.108 35.186 4.798 1.00 0.00 C ATOM 112 CE2 PHE A 8 35.155 33.782 3.082 1.00 0.00 C ATOM 113 CZ PHE A 8 35.734 34.988 3.473 1.00 0.00 C ATOM 114 H PHE A 8 34.671 30.491 8.597 1.00 0.00 H ATOM 115 HA PHE A 8 33.742 33.054 7.554 1.00 0.00 H ATOM 116 HB2 PHE A 8 35.988 31.851 7.077 1.00 0.00 H ATOM 117 HB3 PHE A 8 35.147 30.856 5.924 1.00 0.00 H ATOM 118 HD1 PHE A 8 36.200 34.347 6.764 1.00 0.00 H ATOM 119 HD2 PHE A 8 34.499 31.841 3.704 1.00 0.00 H ATOM 120 HE1 PHE A 8 36.556 36.122 5.100 1.00 0.00 H ATOM 121 HE2 PHE A 8 34.865 33.631 2.053 1.00 0.00 H ATOM 122 HZ PHE A 8 35.892 35.771 2.745 1.00 0.00 H ATOM 123 N ASP A 9 32.269 30.430 6.002 1.00 0.00 N ATOM 124 CA ASP A 9 31.037 30.020 5.277 1.00 0.00 C ATOM 125 C ASP A 9 30.345 28.892 6.094 1.00 0.00 C ATOM 126 O ASP A 9 30.911 27.813 6.305 1.00 0.00 O ATOM 127 CB ASP A 9 31.401 29.591 3.830 1.00 0.00 C ATOM 128 CG ASP A 9 30.187 29.343 2.921 1.00 0.00 C ATOM 129 OD1 ASP A 9 29.621 30.322 2.386 1.00 0.00 O ATOM 130 OD2 ASP A 9 29.790 28.169 2.748 1.00 0.00 O ATOM 131 H ASP A 9 32.988 29.750 6.271 1.00 0.00 H ATOM 132 HA ASP A 9 30.350 30.887 5.183 1.00 0.00 H ATOM 133 HB2 ASP A 9 32.019 30.374 3.351 1.00 0.00 H ATOM 134 HB3 ASP A 9 32.042 28.688 3.841 1.00 0.00 H ATOM 135 N GLY A 10 29.106 29.168 6.535 1.00 0.00 N ATOM 136 CA GLY A 10 28.280 28.203 7.293 1.00 0.00 C ATOM 137 C GLY A 10 28.720 27.957 8.762 1.00 0.00 C ATOM 138 O GLY A 10 29.204 26.849 9.014 1.00 0.00 O ATOM 139 H GLY A 10 28.752 30.096 6.277 1.00 0.00 H ATOM 140 HA2 GLY A 10 27.233 28.560 7.287 1.00 0.00 H ATOM 141 HA3 GLY A 10 28.240 27.240 6.748 1.00 0.00 H ATOM 142 N PRO A 11 28.553 28.892 9.746 1.00 0.00 N ATOM 143 CA PRO A 11 28.933 28.647 11.161 1.00 0.00 C ATOM 144 C PRO A 11 27.845 27.838 11.931 1.00 0.00 C ATOM 145 O PRO A 11 26.863 28.401 12.428 1.00 0.00 O ATOM 146 CB PRO A 11 29.152 30.082 11.684 1.00 0.00 C ATOM 147 CG PRO A 11 28.216 30.967 10.858 1.00 0.00 C ATOM 148 CD PRO A 11 28.186 30.300 9.483 1.00 0.00 C ATOM 149 HA PRO A 11 29.907 28.124 11.218 1.00 0.00 H ATOM 150 HB2 PRO A 11 28.984 30.186 12.772 1.00 0.00 H ATOM 151 HB3 PRO A 11 30.199 30.390 11.503 1.00 0.00 H ATOM 152 HG2 PRO A 11 27.203 30.973 11.304 1.00 0.00 H ATOM 153 HG3 PRO A 11 28.559 32.017 10.812 1.00 0.00 H ATOM 154 HD2 PRO A 11 27.193 30.392 9.005 1.00 0.00 H ATOM 155 HD3 PRO A 11 28.931 30.775 8.815 1.00 0.00 H ATOM 156 N GLY A 12 28.045 26.511 12.007 1.00 0.00 N ATOM 157 CA GLY A 12 27.146 25.601 12.750 1.00 0.00 C ATOM 158 C GLY A 12 27.944 24.749 13.747 1.00 0.00 C ATOM 159 O GLY A 12 28.272 23.596 13.452 1.00 0.00 O ATOM 160 H GLY A 12 28.893 26.174 11.537 1.00 0.00 H ATOM 161 HA2 GLY A 12 26.323 26.132 13.269 1.00 0.00 H ATOM 162 HA3 GLY A 12 26.641 24.937 12.024 1.00 0.00 H ATOM 163 N ALA A 13 28.248 25.332 14.922 1.00 0.00 N ATOM 164 CA ALA A 13 29.093 24.678 15.953 1.00 0.00 C ATOM 165 C ALA A 13 28.324 23.626 16.799 1.00 0.00 C ATOM 166 O ALA A 13 28.684 22.448 16.739 1.00 0.00 O ATOM 167 CB ALA A 13 29.784 25.758 16.810 1.00 0.00 C ATOM 168 H ALA A 13 27.918 26.299 15.022 1.00 0.00 H ATOM 169 HA ALA A 13 29.916 24.146 15.437 1.00 0.00 H ATOM 170 HB1 ALA A 13 30.489 25.307 17.533 1.00 0.00 H ATOM 171 HB2 ALA A 13 30.374 26.460 16.191 1.00 0.00 H ATOM 172 HB3 ALA A 13 29.062 26.364 17.390 1.00 0.00 H ATOM 173 N HIS A 14 27.274 24.023 17.554 1.00 0.00 N ATOM 174 CA HIS A 14 26.497 23.088 18.422 1.00 0.00 C ATOM 175 C HIS A 14 25.684 21.975 17.676 1.00 0.00 C ATOM 176 O HIS A 14 25.680 20.828 18.133 1.00 0.00 O ATOM 177 CB HIS A 14 25.679 23.877 19.490 1.00 0.00 C ATOM 178 CG HIS A 14 24.268 24.360 19.120 1.00 0.00 C ATOM 179 ND1 HIS A 14 23.111 23.766 19.593 1.00 0.00 N ATOM 180 CD2 HIS A 14 23.940 25.355 18.179 1.00 0.00 C ATOM 181 CE1 HIS A 14 22.176 24.457 18.872 1.00 0.00 C ATOM 182 NE2 HIS A 14 22.565 25.438 17.994 1.00 0.00 N ATOM 183 H HIS A 14 27.063 25.026 17.508 1.00 0.00 H ATOM 184 HA HIS A 14 27.260 22.544 19.015 1.00 0.00 H ATOM 185 HB2 HIS A 14 25.594 23.231 20.385 1.00 0.00 H ATOM 186 HB3 HIS A 14 26.264 24.741 19.861 1.00 0.00 H ATOM 187 HD1 HIS A 14 22.995 22.982 20.245 1.00 0.00 H ATOM 188 HD2 HIS A 14 24.659 25.938 17.622 1.00 0.00 H ATOM 189 HE1 HIS A 14 21.129 24.214 18.983 1.00 0.00 H ATOM 190 N ARG A 15 25.016 22.312 16.547 1.00 0.00 N ATOM 191 CA ARG A 15 24.271 21.334 15.702 1.00 0.00 C ATOM 192 C ARG A 15 25.128 20.167 15.110 1.00 0.00 C ATOM 193 O ARG A 15 24.708 19.008 15.183 1.00 0.00 O ATOM 194 CB ARG A 15 23.414 22.084 14.639 1.00 0.00 C ATOM 195 CG ARG A 15 24.162 22.703 13.431 1.00 0.00 C ATOM 196 CD ARG A 15 23.257 23.505 12.478 1.00 0.00 C ATOM 197 NE ARG A 15 23.990 23.827 11.228 1.00 0.00 N ATOM 198 CZ ARG A 15 23.585 24.723 10.309 1.00 0.00 C ATOM 199 NH1 ARG A 15 22.505 25.491 10.441 1.00 0.00 N ATOM 200 NH2 ARG A 15 24.304 24.847 9.208 1.00 0.00 N ATOM 201 H ARG A 15 25.104 23.298 16.277 1.00 0.00 H ATOM 202 HA ARG A 15 23.533 20.857 16.378 1.00 0.00 H ATOM 203 HB2 ARG A 15 22.656 21.378 14.248 1.00 0.00 H ATOM 204 HB3 ARG A 15 22.819 22.872 15.141 1.00 0.00 H ATOM 205 HG2 ARG A 15 24.985 23.350 13.790 1.00 0.00 H ATOM 206 HG3 ARG A 15 24.648 21.885 12.866 1.00 0.00 H ATOM 207 HD2 ARG A 15 22.352 22.922 12.225 1.00 0.00 H ATOM 208 HD3 ARG A 15 22.909 24.426 12.984 1.00 0.00 H ATOM 209 HE ARG A 15 24.838 23.313 10.966 1.00 0.00 H ATOM 210 HH11 ARG A 15 21.965 25.379 11.306 1.00 0.00 H ATOM 211 HH12 ARG A 15 22.303 26.135 9.669 1.00 0.00 H ATOM 212 HH21 ARG A 15 25.123 24.235 9.123 1.00 0.00 H ATOM 213 HH22 ARG A 15 23.972 25.529 8.517 1.00 0.00 H ATOM 214 N ALA A 16 26.328 20.475 14.571 1.00 0.00 N ATOM 215 CA ALA A 16 27.317 19.457 14.138 1.00 0.00 C ATOM 216 C ALA A 16 27.914 18.590 15.283 1.00 0.00 C ATOM 217 O ALA A 16 27.998 17.374 15.104 1.00 0.00 O ATOM 218 CB ALA A 16 28.428 20.159 13.334 1.00 0.00 C ATOM 219 H ALA A 16 26.556 21.476 14.579 1.00 0.00 H ATOM 220 HA ALA A 16 26.804 18.773 13.433 1.00 0.00 H ATOM 221 HB1 ALA A 16 28.022 20.728 12.477 1.00 0.00 H ATOM 222 HB2 ALA A 16 29.009 20.868 13.954 1.00 0.00 H ATOM 223 HB3 ALA A 16 29.145 19.429 12.916 1.00 0.00 H ATOM 224 N LEU A 17 28.313 19.183 16.434 1.00 0.00 N ATOM 225 CA LEU A 17 28.906 18.440 17.589 1.00 0.00 C ATOM 226 C LEU A 17 28.064 17.266 18.179 1.00 0.00 C ATOM 227 O LEU A 17 28.646 16.221 18.490 1.00 0.00 O ATOM 228 CB LEU A 17 29.357 19.431 18.703 1.00 0.00 C ATOM 229 CG LEU A 17 30.619 20.292 18.398 1.00 0.00 C ATOM 230 CD1 LEU A 17 30.743 21.455 19.402 1.00 0.00 C ATOM 231 CD2 LEU A 17 31.926 19.469 18.391 1.00 0.00 C ATOM 232 H LEU A 17 28.186 20.201 16.458 1.00 0.00 H ATOM 233 HA LEU A 17 29.821 17.964 17.204 1.00 0.00 H ATOM 234 HB2 LEU A 17 28.501 20.090 18.949 1.00 0.00 H ATOM 235 HB3 LEU A 17 29.548 18.877 19.644 1.00 0.00 H ATOM 236 HG LEU A 17 30.507 20.741 17.395 1.00 0.00 H ATOM 237 HD11 LEU A 17 30.871 21.097 20.441 1.00 0.00 H ATOM 238 HD12 LEU A 17 31.607 22.105 19.169 1.00 0.00 H ATOM 239 HD13 LEU A 17 29.847 22.104 19.386 1.00 0.00 H ATOM 240 HD21 LEU A 17 31.919 18.689 17.610 1.00 0.00 H ATOM 241 HD22 LEU A 17 32.808 20.104 18.185 1.00 0.00 H ATOM 242 HD23 LEU A 17 32.104 18.962 19.358 1.00 0.00 H ATOM 243 N SER A 18 26.727 17.404 18.289 1.00 0.00 N ATOM 244 CA SER A 18 25.819 16.265 18.608 1.00 0.00 C ATOM 245 C SER A 18 25.743 15.157 17.506 1.00 0.00 C ATOM 246 O SER A 18 25.833 13.975 17.852 1.00 0.00 O ATOM 247 CB SER A 18 24.412 16.795 18.965 1.00 0.00 C ATOM 248 OG SER A 18 24.450 17.625 20.122 1.00 0.00 O ATOM 249 H SER A 18 26.363 18.316 17.992 1.00 0.00 H ATOM 250 HA SER A 18 26.207 15.778 19.525 1.00 0.00 H ATOM 251 HB2 SER A 18 23.970 17.359 18.121 1.00 0.00 H ATOM 252 HB3 SER A 18 23.722 15.954 19.165 1.00 0.00 H ATOM 253 HG SER A 18 24.816 17.083 20.824 1.00 0.00 H ATOM 254 N GLY A 19 25.595 15.519 16.211 1.00 0.00 N ATOM 255 CA GLY A 19 25.553 14.542 15.098 1.00 0.00 C ATOM 256 C GLY A 19 26.950 14.067 14.640 1.00 0.00 C ATOM 257 O GLY A 19 27.564 13.242 15.323 1.00 0.00 O ATOM 258 H GLY A 19 25.535 16.530 16.048 1.00 0.00 H ATOM 259 HA2 GLY A 19 24.947 13.660 15.383 1.00 0.00 H ATOM 260 HA3 GLY A 19 24.994 14.999 14.259 1.00 0.00 H ATOM 261 N ALA A 20 27.422 14.570 13.484 1.00 0.00 N ATOM 262 CA ALA A 20 28.712 14.140 12.879 1.00 0.00 C ATOM 263 C ALA A 20 29.610 15.386 12.577 1.00 0.00 C ATOM 264 O ALA A 20 29.495 15.939 11.477 1.00 0.00 O ATOM 265 CB ALA A 20 28.421 13.282 11.630 1.00 0.00 C ATOM 266 H ALA A 20 26.804 15.244 13.020 1.00 0.00 H ATOM 267 HA ALA A 20 29.267 13.469 13.563 1.00 0.00 H ATOM 268 HB1 ALA A 20 29.356 12.950 11.143 1.00 0.00 H ATOM 269 HB2 ALA A 20 27.854 12.367 11.886 1.00 0.00 H ATOM 270 HB3 ALA A 20 27.834 13.830 10.868 1.00 0.00 H ATOM 271 N PRO A 21 30.517 15.858 13.488 1.00 0.00 N ATOM 272 CA PRO A 21 31.371 17.056 13.241 1.00 0.00 C ATOM 273 C PRO A 21 32.734 16.715 12.541 1.00 0.00 C ATOM 274 O PRO A 21 32.873 15.701 11.849 1.00 0.00 O ATOM 275 CB PRO A 21 31.481 17.592 14.693 1.00 0.00 C ATOM 276 CG PRO A 21 31.573 16.335 15.555 1.00 0.00 C ATOM 277 CD PRO A 21 30.588 15.382 14.888 1.00 0.00 C ATOM 278 HA PRO A 21 30.842 17.807 12.623 1.00 0.00 H ATOM 279 HB2 PRO A 21 32.331 18.277 14.865 1.00 0.00 H ATOM 280 HB3 PRO A 21 30.585 18.180 14.952 1.00 0.00 H ATOM 281 HG2 PRO A 21 32.595 15.922 15.496 1.00 0.00 H ATOM 282 HG3 PRO A 21 31.353 16.507 16.622 1.00 0.00 H ATOM 283 HD2 PRO A 21 30.938 14.341 14.959 1.00 0.00 H ATOM 284 HD3 PRO A 21 29.600 15.435 15.382 1.00 0.00 H ATOM 285 N ILE A 22 33.748 17.570 12.775 1.00 0.00 N ATOM 286 CA ILE A 22 35.186 17.282 12.503 1.00 0.00 C ATOM 287 C ILE A 22 35.700 15.999 13.263 1.00 0.00 C ATOM 288 O ILE A 22 36.325 15.148 12.626 1.00 0.00 O ATOM 289 CB ILE A 22 36.084 18.556 12.771 1.00 0.00 C ATOM 290 CG1 ILE A 22 35.592 19.908 12.147 1.00 0.00 C ATOM 291 CG2 ILE A 22 37.543 18.325 12.299 1.00 0.00 C ATOM 292 CD1 ILE A 22 34.625 20.731 13.020 1.00 0.00 C ATOM 293 H ILE A 22 33.478 18.383 13.341 1.00 0.00 H ATOM 294 HA ILE A 22 35.259 17.067 11.419 1.00 0.00 H ATOM 295 HB ILE A 22 36.145 18.702 13.868 1.00 0.00 H ATOM 296 HG12 ILE A 22 36.446 20.581 11.939 1.00 0.00 H ATOM 297 HG13 ILE A 22 35.137 19.728 11.156 1.00 0.00 H ATOM 298 HG21 ILE A 22 38.198 19.183 12.538 1.00 0.00 H ATOM 299 HG22 ILE A 22 38.002 17.449 12.791 1.00 0.00 H ATOM 300 HG23 ILE A 22 37.605 18.158 11.207 1.00 0.00 H ATOM 301 HD11 ILE A 22 33.659 20.223 13.184 1.00 0.00 H ATOM 302 HD12 ILE A 22 35.057 20.947 14.015 1.00 0.00 H ATOM 303 HD13 ILE A 22 34.398 21.705 12.549 1.00 0.00 H ATOM 304 N SER A 23 35.434 15.858 14.584 1.00 0.00 N ATOM 305 CA SER A 23 35.866 14.684 15.400 1.00 0.00 C ATOM 306 C SER A 23 35.373 13.267 14.959 1.00 0.00 C ATOM 307 O SER A 23 36.170 12.325 15.002 1.00 0.00 O ATOM 308 CB SER A 23 35.573 14.952 16.897 1.00 0.00 C ATOM 309 OG SER A 23 34.179 14.964 17.188 1.00 0.00 O ATOM 310 H SER A 23 34.897 16.630 14.996 1.00 0.00 H ATOM 311 HA SER A 23 36.971 14.658 15.325 1.00 0.00 H ATOM 312 HB2 SER A 23 36.060 14.183 17.524 1.00 0.00 H ATOM 313 HB3 SER A 23 36.016 15.914 17.218 1.00 0.00 H ATOM 314 HG SER A 23 34.102 15.166 18.123 1.00 0.00 H ATOM 315 N PHE A 24 34.105 13.113 14.514 1.00 0.00 N ATOM 316 CA PHE A 24 33.597 11.847 13.898 1.00 0.00 C ATOM 317 C PHE A 24 34.329 11.391 12.589 1.00 0.00 C ATOM 318 O PHE A 24 34.541 10.188 12.412 1.00 0.00 O ATOM 319 CB PHE A 24 32.059 11.987 13.708 1.00 0.00 C ATOM 320 CG PHE A 24 31.301 10.725 13.256 1.00 0.00 C ATOM 321 CD1 PHE A 24 30.868 9.784 14.198 1.00 0.00 C ATOM 322 CD2 PHE A 24 31.031 10.510 11.899 1.00 0.00 C ATOM 323 CE1 PHE A 24 30.179 8.646 13.788 1.00 0.00 C ATOM 324 CE2 PHE A 24 30.344 9.369 11.492 1.00 0.00 C ATOM 325 CZ PHE A 24 29.918 8.438 12.436 1.00 0.00 C ATOM 326 H PHE A 24 33.540 13.970 14.524 1.00 0.00 H ATOM 327 HA PHE A 24 33.751 11.045 14.647 1.00 0.00 H ATOM 328 HB2 PHE A 24 31.611 12.310 14.666 1.00 0.00 H ATOM 329 HB3 PHE A 24 31.843 12.823 13.012 1.00 0.00 H ATOM 330 HD1 PHE A 24 31.063 9.933 15.251 1.00 0.00 H ATOM 331 HD2 PHE A 24 31.358 11.223 11.156 1.00 0.00 H ATOM 332 HE1 PHE A 24 29.845 7.924 14.519 1.00 0.00 H ATOM 333 HE2 PHE A 24 30.142 9.206 10.443 1.00 0.00 H ATOM 334 HZ PHE A 24 29.383 7.555 12.119 1.00 0.00 H ATOM 335 N ILE A 25 34.720 12.331 11.701 1.00 0.00 N ATOM 336 CA ILE A 25 35.542 12.049 10.481 1.00 0.00 C ATOM 337 C ILE A 25 36.935 11.397 10.816 1.00 0.00 C ATOM 338 O ILE A 25 37.302 10.418 10.159 1.00 0.00 O ATOM 339 CB ILE A 25 35.630 13.342 9.580 1.00 0.00 C ATOM 340 CG1 ILE A 25 34.234 13.868 9.106 1.00 0.00 C ATOM 341 CG2 ILE A 25 36.544 13.158 8.337 1.00 0.00 C ATOM 342 CD1 ILE A 25 34.202 15.323 8.609 1.00 0.00 C ATOM 343 H ILE A 25 34.476 13.291 11.969 1.00 0.00 H ATOM 344 HA ILE A 25 34.983 11.296 9.891 1.00 0.00 H ATOM 345 HB ILE A 25 36.095 14.136 10.196 1.00 0.00 H ATOM 346 HG12 ILE A 25 33.819 13.202 8.326 1.00 0.00 H ATOM 347 HG13 ILE A 25 33.502 13.812 9.931 1.00 0.00 H ATOM 348 HG21 ILE A 25 36.175 12.358 7.669 1.00 0.00 H ATOM 349 HG22 ILE A 25 36.627 14.080 7.734 1.00 0.00 H ATOM 350 HG23 ILE A 25 37.579 12.894 8.621 1.00 0.00 H ATOM 351 HD11 ILE A 25 34.578 16.024 9.377 1.00 0.00 H ATOM 352 HD12 ILE A 25 34.808 15.469 7.697 1.00 0.00 H ATOM 353 HD13 ILE A 25 33.170 15.634 8.364 1.00 0.00 H ATOM 354 N HIS A 26 37.681 11.909 11.821 1.00 0.00 N ATOM 355 CA HIS A 26 38.967 11.304 12.288 1.00 0.00 C ATOM 356 C HIS A 26 38.914 9.834 12.820 1.00 0.00 C ATOM 357 O HIS A 26 39.900 9.113 12.637 1.00 0.00 O ATOM 358 CB HIS A 26 39.638 12.222 13.351 1.00 0.00 C ATOM 359 CG HIS A 26 40.198 13.544 12.817 1.00 0.00 C ATOM 360 ND1 HIS A 26 41.349 13.655 12.056 1.00 0.00 N ATOM 361 CD2 HIS A 26 39.645 14.818 13.031 1.00 0.00 C ATOM 362 CE1 HIS A 26 41.378 15.010 11.868 1.00 0.00 C ATOM 363 NE2 HIS A 26 40.400 15.806 12.412 1.00 0.00 N ATOM 364 H HIS A 26 37.263 12.717 12.296 1.00 0.00 H ATOM 365 HA HIS A 26 39.642 11.276 11.409 1.00 0.00 H ATOM 366 HB2 HIS A 26 38.935 12.413 14.186 1.00 0.00 H ATOM 367 HB3 HIS A 26 40.482 11.687 13.829 1.00 0.00 H ATOM 368 HD1 HIS A 26 41.999 12.929 11.734 1.00 0.00 H ATOM 369 HD2 HIS A 26 38.754 15.013 13.609 1.00 0.00 H ATOM 370 HE1 HIS A 26 42.178 15.456 11.294 1.00 0.00 H ATOM 371 N LEU A 27 37.802 9.378 13.439 1.00 0.00 N ATOM 372 CA LEU A 27 37.616 7.952 13.851 1.00 0.00 C ATOM 373 C LEU A 27 37.683 6.896 12.699 1.00 0.00 C ATOM 374 O LEU A 27 38.283 5.835 12.899 1.00 0.00 O ATOM 375 CB LEU A 27 36.289 7.771 14.647 1.00 0.00 C ATOM 376 CG LEU A 27 36.118 8.556 15.979 1.00 0.00 C ATOM 377 CD1 LEU A 27 34.692 8.366 16.533 1.00 0.00 C ATOM 378 CD2 LEU A 27 37.156 8.165 17.052 1.00 0.00 C ATOM 379 H LEU A 27 37.047 10.067 13.528 1.00 0.00 H ATOM 380 HA LEU A 27 38.447 7.706 14.540 1.00 0.00 H ATOM 381 HB2 LEU A 27 35.445 8.021 13.974 1.00 0.00 H ATOM 382 HB3 LEU A 27 36.151 6.694 14.870 1.00 0.00 H ATOM 383 HG LEU A 27 36.240 9.634 15.767 1.00 0.00 H ATOM 384 HD11 LEU A 27 34.528 8.957 17.454 1.00 0.00 H ATOM 385 HD12 LEU A 27 33.925 8.692 15.806 1.00 0.00 H ATOM 386 HD13 LEU A 27 34.480 7.308 16.780 1.00 0.00 H ATOM 387 HD21 LEU A 27 37.120 7.086 17.293 1.00 0.00 H ATOM 388 HD22 LEU A 27 38.188 8.394 16.726 1.00 0.00 H ATOM 389 HD23 LEU A 27 36.998 8.719 17.996 1.00 0.00 H ATOM 390 N LEU A 28 37.097 7.181 11.517 1.00 0.00 N ATOM 391 CA LEU A 28 37.161 6.283 10.327 1.00 0.00 C ATOM 392 C LEU A 28 38.589 6.078 9.722 1.00 0.00 C ATOM 393 O LEU A 28 38.936 4.938 9.400 1.00 0.00 O ATOM 394 CB LEU A 28 36.168 6.763 9.226 1.00 0.00 C ATOM 395 CG LEU A 28 34.657 6.860 9.593 1.00 0.00 C ATOM 396 CD1 LEU A 28 33.860 7.492 8.435 1.00 0.00 C ATOM 397 CD2 LEU A 28 34.035 5.504 9.984 1.00 0.00 C ATOM 398 H LEU A 28 36.634 8.096 11.477 1.00 0.00 H ATOM 399 HA LEU A 28 36.818 5.283 10.655 1.00 0.00 H ATOM 400 HB2 LEU A 28 36.508 7.753 8.862 1.00 0.00 H ATOM 401 HB3 LEU A 28 36.266 6.097 8.346 1.00 0.00 H ATOM 402 HG LEU A 28 34.553 7.539 10.460 1.00 0.00 H ATOM 403 HD11 LEU A 28 32.794 7.625 8.699 1.00 0.00 H ATOM 404 HD12 LEU A 28 34.249 8.493 8.172 1.00 0.00 H ATOM 405 HD13 LEU A 28 33.898 6.874 7.518 1.00 0.00 H ATOM 406 HD21 LEU A 28 32.961 5.601 10.227 1.00 0.00 H ATOM 407 HD22 LEU A 28 34.124 4.756 9.174 1.00 0.00 H ATOM 408 HD23 LEU A 28 34.519 5.075 10.881 1.00 0.00 H ATOM 409 N SER A 29 39.404 7.147 9.576 1.00 0.00 N ATOM 410 CA SER A 29 40.792 7.049 9.048 1.00 0.00 C ATOM 411 C SER A 29 41.791 6.404 10.057 1.00 0.00 C ATOM 412 O SER A 29 42.332 5.331 9.791 1.00 0.00 O ATOM 413 CB SER A 29 41.230 8.443 8.539 1.00 0.00 C ATOM 414 OG SER A 29 42.489 8.371 7.880 1.00 0.00 O ATOM 415 H SER A 29 39.004 8.040 9.883 1.00 0.00 H ATOM 416 HA SER A 29 40.765 6.397 8.152 1.00 0.00 H ATOM 417 HB2 SER A 29 40.488 8.855 7.829 1.00 0.00 H ATOM 418 HB3 SER A 29 41.295 9.171 9.371 1.00 0.00 H ATOM 419 HG SER A 29 43.111 8.035 8.530 1.00 0.00 H HETATM 420 N NH2 A 30 42.065 7.001 11.214 1.00 0.00 N HETATM 421 HN1 NH2 A 30 41.589 7.891 11.396 1.00 0.00 H HETATM 422 HN2 NH2 A 30 42.729 6.521 11.832 1.00 0.00 H TER 423 NH2 A 30 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 411 420 CONECT 420 411 421 422 CONECT 421 420 CONECT 422 420 MASTER 112 0 2 3 0 0 2 6 422 1 11 3 END