USER MOD reduce.3.24.130724 H: found=0, std=0, add=121, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 123 hydrogens (15 hets) HEADER ANTAGONIST 11-MAY-01 1GJG TITLE PEPTIDE ANTAGONIST OF IGFBP1, (I,I+8) COVALENTLY RESTRAINED ANALOG, TITLE 2 MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: IGFBP-1 ANTAGONIST; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 OTHER_DETAILS: (I,I+8) LOCKED HELIX VARIANT OF BP1-01 SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. IT WAS SOURCE 4 DESIGNED FROM SEQUENCE SELECTED FROM PHAGE DISPLAY LIBRARY. KEYWDS COVALENTLY CONSTRAINED HELIX, ANTAGONIST EXPDTA SOLUTION NMR AUTHOR N.J.SKELTON,Y.M.CHEN,N.DUBREE,C.QUAN,D.Y.JACKSON,A.G.COCHRAN,K.ZOBEL, AUTHOR 2 K.DESHAYES,M.BACA,M.T.PISABARRO,H.B.LOWMAN REVDAT 3 13-JUL-11 1GJG 1 VERSN REVDAT 2 24-FEB-09 1GJG 1 VERSN REVDAT 1 30-MAY-01 1GJG 0 JRNL AUTH N.J.SKELTON,Y.M.CHEN,N.DUBREE,C.QUAN,D.Y.JACKSON,A.COCHRAN, JRNL AUTH 2 K.ZOBEL,K.DESHAYES,M.BACA,M.T.PISABARRO,H.B.LOWMAN JRNL TITL STRUCTURE-FUNCTION ANALYSIS OF A PHAGE DISPLAY-DERIVED JRNL TITL 2 PEPTIDE THAT BINDS TO INSULIN-LIKE GROWTH FACTOR BINDING JRNL TITL 3 PROTEIN 1. JRNL REF BIOCHEMISTRY V. 40 8487 2001 JRNL REFN ISSN 0006-2960 JRNL PMID 11456486 JRNL DOI 10.1021/BI0103866 REMARK 1 REMARK 1 REFERENCE 1 REMARK 1 AUTH H.B.LOWMAN,Y.M.CHEN,N.J.SKELTON,D.L.MORTENSEN,E.E.TOMLINSON, REMARK 1 AUTH 2 M.D.SADICK,I.C.ROBINSON,R.G.CLARK REMARK 1 TITL MOLECULAR MIMICS OF INSULIN-LIKE GROWTH FACTOR 1 (IGF-1) FOR REMARK 1 TITL 2 INHIBITING IGF-1: IGF-BINDING PROTEIN INTERACTIONS REMARK 1 REF BIOCHEMISTRY V. 37 8870 1998 REMARK 1 REFN ISSN 0006-2960 REMARK 1 DOI 10.1021/BI980426E REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : DGII 970, DISCOVER 970 REMARK 3 AUTHORS : HAVEL (DGII), MSI (DISCOVER) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURE WAS DETEMINED ON THE REMARK 3 BASIS OF 104 NOE DISTANCERESTRAINTS AND 11 DIHEDRAL ANGLE REMARK 3 RESTRAINTS. THE RESULTING ENSEMBLE HAD NO RESTRAINT VIOLATIONS REMARK 3 GREATER THAN 0.07 ANGSTROMS OR 1.4 DEG. THE MEAN RESTRAINT REMARK 3 VIOLATION ENERGY WAS 0.13+/- 0.04 KCAL/MOL. REMARK 4 REMARK 4 1GJG COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 16-MAY-01. REMARK 100 THE RCSB ID CODE IS RCSB001582. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303; 303 REMARK 210 PH : 5.0; 5.0 REMARK 210 IONIC STRENGTH : 0; 0 REMARK 210 PRESSURE : 1 ATM; 1 ATM REMARK 210 SAMPLE CONTENTS : 5 MM PEPTIDE; 5 MM PEPTIDE REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D-ROESY; DQF-COSY; COSY-35 REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : FELIX 970 REMARK 210 METHOD USED : RESTRAINED MOLECULAR DYNAMICS 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: THIS STRUCTURE WAS DETERMINED USING STANDARD 2D REMARK 210 HOMONUCLEAR TECHNIQUES. 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 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE LNK A 17 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1IMW RELATED DB: PDB REMARK 900 PEPTIDE ANTAGONIST OF IGFBP1 REMARK 900 RELATED ID: 1IN2 RELATED DB: PDB REMARK 900 PEPTIDE ANTAGONIST OF IGFBP1, (I,I+7) COVALENTLY RESTRAINED REMARK 900 ANALOG REMARK 900 RELATED ID: 1IN3 RELATED DB: PDB REMARK 900 PEPTIDE ANTAGONIST OF IGFBP1, (I,I+8) COVALENTLY RESTRAINED REMARK 900 ANALOG REMARK 900 RELATED ID: 1GJE RELATED DB: PDB REMARK 900 PEPTIDE ANTAGONIST OF IGFBP-1, MINIMIZED AVERAGE STRUCTURE REMARK 900 RELATED ID: 1GJF RELATED DB: PDB REMARK 900 PEPTIDE ANTAGONIST OF IGFBP1, (I,I+7) COVALENTLY RESTRAINED REMARK 900 ANALOG, MINIMIZED AVERAGE STRUCTURE DBREF 1GJG A 3 16 PDB 1GJG 1GJG 3 16 SEQRES 1 A 14 ACE ARG PRO LEU GLN TRP LEU ALA GLU LYS TYR PHE GLN SEQRES 2 A 14 NH2 HET ACE A 3 6 HET NH2 A 16 3 HET LNK A 17 15 HETNAM ACE ACETYL GROUP HETNAM NH2 AMINO GROUP HETNAM LNK PENTANE FORMUL 1 ACE C2 H4 O FORMUL 1 NH2 H2 N FORMUL 2 LNK C5 H12 HELIX 1 1 LEU A 6 TYR A 13 1 8 LINK NE2 GLN A 7 C5 LNK A 17 1555 1555 1.46 LINK NE2 GLN A 15 C1 LNK A 17 1555 1555 1.45 LINK C ACE A 3 N ARG A 4 1555 1555 1.34 LINK C GLN A 15 N NH2 A 16 1555 1555 1.34 SITE *** AC1 2 GLN A 7 GLN A 15 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 7 GLNHE22 : A 7 GLN NE2 : A 17 LNK C5 :(H bumps) USER MOD NoAdj-H: A 15 GLNHE22 : A 15 GLN NE2 : A 17 LNK C1 :(H bumps) USER MOD NoAdj-H: A 17 LNK H51 : A 17 LNK C5 : A 7 GLN NE2 :(H bumps) USER MOD NoAdj-H: A 17 LNK H11 : A 17 LNK C1 : A 15 GLN NE2 :(H bumps) USER MOD Set 1.1: A 12 LYS NZ :NH3+ -152:sc= 0.579 (180deg=0) USER MOD Set 1.2: A 13 TYR OH : rot 15:sc= 0.531 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 3 2.495 11.459 -6.774 1.00 0.00 C HETATM 2 O ACE A 3 2.727 11.438 -7.982 1.00 0.00 O HETATM 3 CH3 ACE A 3 1.625 12.557 -6.174 1.00 0.00 C HETATM 0 H1 ACE A 3 0.754 12.110 -5.695 1.00 0.00 H new HETATM 0 H2 ACE A 3 2.200 13.114 -5.434 1.00 0.00 H new HETATM 0 H3 ACE A 3 1.297 13.234 -6.963 1.00 0.00 H new ATOM 7 N ARG A 4 2.975 10.547 -5.922 1.00 0.00 N ATOM 8 CA ARG A 4 3.815 9.431 -6.335 1.00 0.00 C ATOM 9 C ARG A 4 2.965 8.395 -7.083 1.00 0.00 C ATOM 10 O ARG A 4 1.804 8.194 -6.725 1.00 0.00 O ATOM 11 CB ARG A 4 4.492 8.809 -5.106 1.00 0.00 C ATOM 12 CG ARG A 4 5.424 9.813 -4.414 1.00 0.00 C ATOM 13 CD ARG A 4 6.125 9.168 -3.215 1.00 0.00 C ATOM 14 NE ARG A 4 7.012 10.130 -2.546 1.00 0.00 N ATOM 15 CZ ARG A 4 7.770 9.859 -1.471 1.00 0.00 C ATOM 16 NH1 ARG A 4 7.764 8.638 -0.918 1.00 0.00 N ATOM 17 NH2 ARG A 4 8.542 10.821 -0.945 1.00 0.00 N ATOM 0 H ARG A 4 2.787 10.568 -4.920 1.00 0.00 H new ATOM 0 HA ARG A 4 4.594 9.786 -7.010 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.732 8.470 -4.402 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.061 7.930 -5.408 1.00 0.00 H new ATOM 0 HG2 ARG A 4 6.168 10.175 -5.124 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.851 10.679 -4.083 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.381 8.801 -2.508 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.702 8.305 -3.547 1.00 0.00 H new ATOM 0 HE ARG A 4 7.055 11.075 -2.927 1.00 0.00 H new ATOM 0 HH11 ARG A 4 7.179 7.902 -1.314 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.344 8.445 -0.102 1.00 0.00 H new ATOM 0 HH21 ARG A 4 8.551 11.752 -1.361 1.00 0.00 H new ATOM 0 HH22 ARG A 4 9.120 10.622 -0.129 1.00 0.00 H new ATOM 31 N PRO A 5 3.510 7.736 -8.120 1.00 0.00 N ATOM 32 CA PRO A 5 2.776 6.774 -8.928 1.00 0.00 C ATOM 33 C PRO A 5 2.479 5.512 -8.119 1.00 0.00 C ATOM 34 O PRO A 5 3.385 4.926 -7.531 1.00 0.00 O ATOM 35 CB PRO A 5 3.676 6.485 -10.133 1.00 0.00 C ATOM 36 CG PRO A 5 5.084 6.728 -9.591 1.00 0.00 C ATOM 37 CD PRO A 5 4.873 7.878 -8.606 1.00 0.00 C ATOM 0 HA PRO A 5 1.807 7.155 -9.250 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.554 5.462 -10.489 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.449 7.144 -10.971 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.487 5.843 -9.099 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.782 6.997 -10.384 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.588 7.827 -7.785 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.016 8.842 -9.094 1.00 0.00 H new ATOM 45 N LEU A 6 1.206 5.101 -8.096 1.00 0.00 N ATOM 46 CA LEU A 6 0.769 3.817 -7.559 1.00 0.00 C ATOM 47 C LEU A 6 0.758 2.734 -8.641 1.00 0.00 C ATOM 48 O LEU A 6 0.758 1.557 -8.295 1.00 0.00 O ATOM 49 CB LEU A 6 -0.624 3.951 -6.917 1.00 0.00 C ATOM 50 CG LEU A 6 -0.609 4.308 -5.421 1.00 0.00 C ATOM 51 CD1 LEU A 6 -0.094 3.146 -4.558 1.00 0.00 C ATOM 52 CD2 LEU A 6 0.182 5.589 -5.131 1.00 0.00 C ATOM 0 H LEU A 6 0.439 5.667 -8.459 1.00 0.00 H new ATOM 0 HA LEU A 6 1.482 3.514 -6.793 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.185 4.716 -7.454 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.161 3.012 -7.047 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.647 4.497 -5.147 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.100 3.441 -3.509 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.739 2.278 -4.694 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.923 2.893 -4.858 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.161 5.795 -4.061 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.215 5.460 -5.455 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.266 6.423 -5.670 1.00 0.00 H new ATOM 64 N GLN A 7 0.723 3.112 -9.928 1.00 0.00 N ATOM 65 CA GLN A 7 0.575 2.197 -11.056 1.00 0.00 C ATOM 66 C GLN A 7 1.541 1.015 -10.985 1.00 0.00 C ATOM 67 O GLN A 7 1.106 -0.133 -11.039 1.00 0.00 O ATOM 68 CB GLN A 7 0.760 2.959 -12.376 1.00 0.00 C ATOM 69 CG GLN A 7 -0.394 3.927 -12.671 1.00 0.00 C ATOM 70 CD GLN A 7 -1.744 3.216 -12.764 1.00 0.00 C ATOM 71 OE1 GLN A 7 -2.667 3.549 -12.023 1.00 0.00 O ATOM 72 NE2 GLN A 7 -1.845 2.229 -13.663 1.00 0.00 N ATOM 0 H GLN A 7 0.799 4.088 -10.214 1.00 0.00 H new ATOM 0 HA GLN A 7 -0.433 1.784 -11.008 1.00 0.00 H new ATOM 0 HB2 GLN A 7 1.696 3.517 -12.340 1.00 0.00 H new ATOM 0 HB3 GLN A 7 0.846 2.244 -13.194 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.439 4.684 -11.888 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.196 4.449 -13.607 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.047 1.993 -14.253 1.00 0.00 H new ATOM 80 N TRP A 8 2.842 1.290 -10.848 1.00 0.00 N ATOM 81 CA TRP A 8 3.860 0.248 -10.768 1.00 0.00 C ATOM 82 C TRP A 8 3.571 -0.727 -9.618 1.00 0.00 C ATOM 83 O TRP A 8 3.762 -1.930 -9.770 1.00 0.00 O ATOM 84 CB TRP A 8 5.249 0.880 -10.617 1.00 0.00 C ATOM 85 CG TRP A 8 5.506 1.519 -9.288 1.00 0.00 C ATOM 86 CD1 TRP A 8 5.152 2.774 -8.941 1.00 0.00 C ATOM 87 CD2 TRP A 8 6.053 0.913 -8.080 1.00 0.00 C ATOM 88 NE1 TRP A 8 5.426 2.987 -7.607 1.00 0.00 N ATOM 89 CE2 TRP A 8 5.973 1.864 -7.022 1.00 0.00 C ATOM 90 CE3 TRP A 8 6.569 -0.362 -7.759 1.00 0.00 C ATOM 91 CZ2 TRP A 8 6.382 1.567 -5.713 1.00 0.00 C ATOM 92 CZ3 TRP A 8 6.997 -0.663 -6.454 1.00 0.00 C ATOM 93 CH2 TRP A 8 6.903 0.295 -5.431 1.00 0.00 C ATOM 0 H TRP A 8 3.214 2.238 -10.790 1.00 0.00 H new ATOM 0 HA TRP A 8 3.837 -0.326 -11.694 1.00 0.00 H new ATOM 0 HB2 TRP A 8 6.003 0.111 -10.787 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.378 1.631 -11.397 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.718 3.503 -9.609 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.247 3.863 -7.116 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.636 -1.117 -8.528 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.297 2.308 -4.932 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.402 -1.640 -6.236 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.231 0.053 -4.431 1.00 0.00 H new ATOM 104 N LEU A 9 3.114 -0.202 -8.474 1.00 0.00 N ATOM 105 CA LEU A 9 2.842 -0.954 -7.257 1.00 0.00 C ATOM 106 C LEU A 9 1.634 -1.870 -7.492 1.00 0.00 C ATOM 107 O LEU A 9 1.718 -3.075 -7.257 1.00 0.00 O ATOM 108 CB LEU A 9 2.645 0.048 -6.097 1.00 0.00 C ATOM 109 CG LEU A 9 3.233 -0.394 -4.746 1.00 0.00 C ATOM 110 CD1 LEU A 9 3.286 0.802 -3.787 1.00 0.00 C ATOM 111 CD2 LEU A 9 2.413 -1.476 -4.046 1.00 0.00 C ATOM 0 H LEU A 9 2.919 0.794 -8.374 1.00 0.00 H new ATOM 0 HA LEU A 9 3.674 -1.603 -6.985 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.097 0.999 -6.378 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.577 0.227 -5.970 1.00 0.00 H new ATOM 0 HG LEU A 9 4.221 -0.794 -4.975 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.703 0.484 -2.832 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.914 1.584 -4.215 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.279 1.189 -3.632 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.888 -1.738 -3.100 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.406 -1.104 -3.856 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.359 -2.360 -4.682 1.00 0.00 H new ATOM 123 N ALA A 10 0.537 -1.293 -8.006 1.00 0.00 N ATOM 124 CA ALA A 10 -0.691 -1.974 -8.400 1.00 0.00 C ATOM 125 C ALA A 10 -0.399 -3.169 -9.311 1.00 0.00 C ATOM 126 O ALA A 10 -0.849 -4.284 -9.051 1.00 0.00 O ATOM 127 CB ALA A 10 -1.635 -0.980 -9.082 1.00 0.00 C ATOM 0 H ALA A 10 0.487 -0.286 -8.163 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.175 -2.364 -7.504 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.552 -1.491 -9.375 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.875 -0.173 -8.390 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.151 -0.567 -9.967 1.00 0.00 H new ATOM 133 N GLU A 11 0.367 -2.918 -10.376 1.00 0.00 N ATOM 134 CA GLU A 11 0.750 -3.907 -11.369 1.00 0.00 C ATOM 135 C GLU A 11 1.622 -5.001 -10.748 1.00 0.00 C ATOM 136 O GLU A 11 1.350 -6.185 -10.932 1.00 0.00 O ATOM 137 CB GLU A 11 1.480 -3.200 -12.518 1.00 0.00 C ATOM 138 CG GLU A 11 0.512 -2.320 -13.321 1.00 0.00 C ATOM 139 CD GLU A 11 1.242 -1.322 -14.215 1.00 0.00 C ATOM 140 OE1 GLU A 11 2.279 -1.718 -14.791 1.00 0.00 O ATOM 141 OE2 GLU A 11 0.745 -0.178 -14.311 1.00 0.00 O ATOM 0 H GLU A 11 0.746 -1.991 -10.571 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.144 -4.395 -11.758 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.289 -2.588 -12.119 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.936 -3.941 -13.175 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.128 -2.954 -13.935 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.140 -1.780 -12.634 1.00 0.00 H new ATOM 148 N LYS A 12 2.675 -4.600 -10.029 1.00 0.00 N ATOM 149 CA LYS A 12 3.695 -5.496 -9.509 1.00 0.00 C ATOM 150 C LYS A 12 3.127 -6.478 -8.482 1.00 0.00 C ATOM 151 O LYS A 12 3.178 -7.688 -8.698 1.00 0.00 O ATOM 152 CB LYS A 12 4.843 -4.657 -8.925 1.00 0.00 C ATOM 153 CG LYS A 12 5.969 -5.509 -8.327 1.00 0.00 C ATOM 154 CD LYS A 12 7.082 -4.589 -7.814 1.00 0.00 C ATOM 155 CE LYS A 12 8.173 -5.393 -7.100 1.00 0.00 C ATOM 156 NZ LYS A 12 9.116 -4.507 -6.395 1.00 0.00 N ATOM 0 H LYS A 12 2.839 -3.622 -9.791 1.00 0.00 H new ATOM 0 HA LYS A 12 4.079 -6.108 -10.325 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.254 -4.020 -9.708 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.446 -3.997 -8.154 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.583 -6.122 -7.512 1.00 0.00 H new ATOM 0 HG3 LYS A 12 6.363 -6.191 -9.080 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.518 -4.039 -8.648 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.663 -3.851 -7.130 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.715 -6.080 -6.388 1.00 0.00 H new ATOM 0 HE3 LYS A 12 8.714 -6.000 -7.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 10.046 -4.968 -6.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.206 -3.611 -6.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.762 -4.316 -5.436 1.00 0.00 H new ATOM 170 N TYR A 13 2.633 -5.965 -7.350 1.00 0.00 N ATOM 171 CA TYR A 13 2.273 -6.791 -6.205 1.00 0.00 C ATOM 172 C TYR A 13 0.869 -7.373 -6.337 1.00 0.00 C ATOM 173 O TYR A 13 0.697 -8.590 -6.298 1.00 0.00 O ATOM 174 CB TYR A 13 2.404 -5.974 -4.914 1.00 0.00 C ATOM 175 CG TYR A 13 3.821 -5.527 -4.610 1.00 0.00 C ATOM 176 CD1 TYR A 13 4.709 -6.392 -3.944 1.00 0.00 C ATOM 177 CD2 TYR A 13 4.251 -4.244 -4.990 1.00 0.00 C ATOM 178 CE1 TYR A 13 6.018 -5.970 -3.651 1.00 0.00 C ATOM 179 CE2 TYR A 13 5.542 -3.806 -4.656 1.00 0.00 C ATOM 180 CZ TYR A 13 6.437 -4.677 -4.014 1.00 0.00 C ATOM 181 OH TYR A 13 7.714 -4.271 -3.758 1.00 0.00 O ATOM 0 H TYR A 13 2.474 -4.968 -7.207 1.00 0.00 H new ATOM 0 HA TYR A 13 2.963 -7.634 -6.169 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.764 -5.095 -4.986 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.035 -6.570 -4.079 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.385 -7.381 -3.657 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.587 -3.594 -5.540 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.701 -6.638 -3.148 1.00 0.00 H new ATOM 0 HE2 TYR A 13 5.847 -2.798 -4.893 1.00 0.00 H new ATOM 0 HH TYR A 13 8.269 -5.050 -3.545 1.00 0.00 H new ATOM 191 N PHE A 14 -0.136 -6.501 -6.461 1.00 0.00 N ATOM 192 CA PHE A 14 -1.538 -6.887 -6.376 1.00 0.00 C ATOM 193 C PHE A 14 -1.925 -7.709 -7.603 1.00 0.00 C ATOM 194 O PHE A 14 -2.490 -8.792 -7.465 1.00 0.00 O ATOM 195 CB PHE A 14 -2.437 -5.654 -6.220 1.00 0.00 C ATOM 196 CG PHE A 14 -2.086 -4.735 -5.062 1.00 0.00 C ATOM 197 CD1 PHE A 14 -1.096 -3.752 -5.233 1.00 0.00 C ATOM 198 CD2 PHE A 14 -2.823 -4.771 -3.862 1.00 0.00 C ATOM 199 CE1 PHE A 14 -0.918 -2.746 -4.273 1.00 0.00 C ATOM 200 CE2 PHE A 14 -2.588 -3.809 -2.862 1.00 0.00 C ATOM 201 CZ PHE A 14 -1.646 -2.785 -3.074 1.00 0.00 C ATOM 0 H PHE A 14 0.006 -5.504 -6.624 1.00 0.00 H new ATOM 0 HA PHE A 14 -1.681 -7.505 -5.490 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -2.398 -5.077 -7.144 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -3.467 -5.989 -6.097 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.467 -3.772 -6.111 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -3.569 -5.537 -3.709 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.221 -1.942 -4.456 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.132 -3.857 -1.930 1.00 0.00 H new ATOM 0 HZ PHE A 14 -1.484 -2.032 -2.317 1.00 0.00 H new ATOM 211 N GLN A 15 -1.582 -7.207 -8.795 1.00 0.00 N ATOM 212 CA GLN A 15 -1.774 -7.912 -10.055 1.00 0.00 C ATOM 213 C GLN A 15 -0.489 -8.658 -10.445 1.00 0.00 C ATOM 214 O GLN A 15 -0.183 -8.791 -11.628 1.00 0.00 O ATOM 215 CB GLN A 15 -2.196 -6.905 -11.133 1.00 0.00 C ATOM 216 CG GLN A 15 -3.475 -6.147 -10.751 1.00 0.00 C ATOM 217 CD GLN A 15 -3.855 -5.134 -11.826 1.00 0.00 C ATOM 218 OE1 GLN A 15 -4.803 -5.356 -12.578 1.00 0.00 O ATOM 219 NE2 GLN A 15 -3.113 -4.022 -11.888 1.00 0.00 N ATOM 0 H GLN A 15 -1.158 -6.286 -8.906 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.563 -8.657 -9.951 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.388 -6.192 -11.297 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.354 -7.429 -12.075 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.292 -6.854 -10.609 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.328 -5.635 -9.800 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.338 -3.889 -11.239 1.00 0.00 H new HETATM 227 N NH2 A 16 0.273 -9.153 -9.464 1.00 0.00 N TER 230 NH2 A 16 HETATM 231 C1 LNK A 17 -3.316 -2.959 -12.855 1.00 0.00 C HETATM 232 C2 LNK A 17 -4.261 -1.902 -12.275 1.00 0.00 C HETATM 233 C3 LNK A 17 -4.275 -0.632 -13.132 1.00 0.00 C HETATM 234 C4 LNK A 17 -3.016 0.218 -12.915 1.00 0.00 C HETATM 235 C5 LNK A 17 -3.040 1.422 -13.855 1.00 0.00 C HETATM 0 H52 LNK A 17 -3.924 2.026 -13.650 1.00 0.00 H new HETATM 0 H42 LNK A 17 -2.966 0.554 -11.879 1.00 0.00 H new HETATM 0 H41 LNK A 17 -2.124 -0.382 -13.099 1.00 0.00 H new HETATM 0 H32 LNK A 17 -4.352 -0.905 -14.184 1.00 0.00 H new HETATM 0 H31 LNK A 17 -5.158 -0.041 -12.891 1.00 0.00 H new HETATM 0 H23 LNK A 17 -3.069 1.076 -14.888 1.00 0.00 H new HETATM 0 H22 LNK A 17 -5.270 -2.310 -12.211 1.00 0.00 H new HETATM 0 H21 LNK A 17 -3.952 -1.654 -11.260 1.00 0.00 H new HETATM 0 H13 LNK A 17 -3.641 -3.225 -13.861 1.00 0.00 H new HETATM 0 H12 LNK A 17 -2.303 -2.559 -12.895 1.00 0.00 H new 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 72 235 CONECT 213 227 CONECT 219 231 CONECT 227 213 228 229 CONECT 228 227 CONECT 229 227 CONECT 231 219 232 236 237 CONECT 232 231 233 238 239 CONECT 233 232 234 240 241 CONECT 234 233 235 242 243 CONECT 235 72 234 244 245 CONECT 236 231 CONECT 237 231 CONECT 238 232 CONECT 239 232 CONECT 240 233 CONECT 241 233 CONECT 242 234 CONECT 243 234 CONECT 244 235 CONECT 245 235 END