USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 120 hydrogens (2 hets) HEADER ANTAGONIST 11-MAY-01 1GJE TITLE PEPTIDE ANTAGONIST OF IGFBP-1, MINIMIZED AVERAGE STRUCTURE COMPND MOL_ID: 1; COMPND 2 MOLECULE: IGFBP-1 ANTAGONIST; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. IT IS A NOVEL SOURCE 4 SEQUENCE DERIVED FROM PHAGE-DISPLAY SELECTION. KEYWDS LOOP-TURN-HELIX, ANTAGONIST EXPDTA SOLUTION NMR AUTHOR H.B.LOWMAN,Y.M.CHEN,N.J.SKELTON,D.L.MORTENSEN,E.E.TOMLINSON, AUTHOR 2 M.D.SADICK,I.C.ROBINSON,R.G.CLARK REVDAT 3 13-JUL-11 1GJE 1 VERSN REVDAT 2 24-FEB-09 1GJE 1 VERSN REVDAT 1 30-MAY-01 1GJE 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/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/BIOSYM (DISCOVER) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES WERE DETEMINED ON THE REMARK 3 BASIS OF 149 NOE DISTANCE RESTRAINTS AND 15 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 0.17+/- 0.06 KCAL/MOL. REMARK 4 REMARK 4 1GJE 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 RCSB001580. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 303; 303 REMARK 210 PH : 5.3; 5.3 REMARK 210 IONIC STRENGTH : 0; 0 REMARK 210 PRESSURE : 1 ATM; 1 ATM REMARK 210 SAMPLE CONTENTS : 6.7 MM PEPTIDE; 6.7 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 : AMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : NULL 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 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 A 6 40.70 -99.68 REMARK 500 PHE A 14 39.87 -89.51 REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES 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: 1IMW RELATED DB: PDB REMARK 900 PEPTIDE ANTAGONIST OF IGFBP-1 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 REMARK 900 RELATED ID: 1GJG RELATED DB: PDB REMARK 900 PEPTIDE ANTAGONIST OF IGFBP1, (I,I+8) COVALENTLY RESTRAINED REMARK 900 ANALOG, MINIMIZED AVERAGE STRUCTURE DBREF 1GJE A 1 16 PDB 1GJE 1GJE 1 16 SEQRES 1 A 16 CYS ARG ALA GLY PRO LEU GLN TRP LEU CYS GLU LYS TYR SEQRES 2 A 16 PHE GLY NH2 HET NH2 A 16 3 HETNAM NH2 AMINO GROUP FORMUL 1 NH2 H2 N HELIX 1 1 LEU A 6 TYR A 13 1 8 SSBOND *** CYS A 1 CYS A 10 1555 1555 2.05 LINK C GLY A 15 N NH2 A 16 1555 1555 1.34 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 1 CYS N :NH3+ 175:sc= 0.658 (180deg=0.382) USER MOD Single : A 7 GLN : amide:sc=-0.000624 X(o=-0.00062,f=-0.14) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -6.539 -3.070 -4.374 1.00 0.00 N ATOM 2 CA CYS A 1 -6.548 -2.169 -3.206 1.00 0.00 C ATOM 3 C CYS A 1 -6.818 -0.725 -3.629 1.00 0.00 C ATOM 4 O CYS A 1 -6.507 -0.353 -4.759 1.00 0.00 O ATOM 5 CB CYS A 1 -5.234 -2.284 -2.426 1.00 0.00 C ATOM 6 SG CYS A 1 -5.212 -1.471 -0.810 1.00 0.00 S ATOM 0 H1 CYS A 1 -6.270 -4.028 -4.071 1.00 0.00 H new ATOM 0 H2 CYS A 1 -7.487 -3.095 -4.801 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.853 -2.723 -5.075 1.00 0.00 H new ATOM 0 HA CYS A 1 -7.359 -2.475 -2.545 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.007 -3.341 -2.284 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.433 -1.865 -3.035 1.00 0.00 H new ATOM 13 N ARG A 2 -7.405 0.081 -2.733 1.00 0.00 N ATOM 14 CA ARG A 2 -7.682 1.491 -2.983 1.00 0.00 C ATOM 15 C ARG A 2 -6.386 2.248 -3.283 1.00 0.00 C ATOM 16 O ARG A 2 -5.334 1.935 -2.726 1.00 0.00 O ATOM 17 CB ARG A 2 -8.391 2.116 -1.773 1.00 0.00 C ATOM 18 CG ARG A 2 -9.818 1.590 -1.548 1.00 0.00 C ATOM 19 CD ARG A 2 -10.815 2.006 -2.643 1.00 0.00 C ATOM 20 NE ARG A 2 -10.849 3.463 -2.853 1.00 0.00 N ATOM 21 CZ ARG A 2 -11.468 4.357 -2.062 1.00 0.00 C ATOM 22 NH1 ARG A 2 -12.131 3.966 -0.964 1.00 0.00 N ATOM 23 NH2 ARG A 2 -11.420 5.659 -2.375 1.00 0.00 N ATOM 0 H ARG A 2 -7.701 -0.236 -1.810 1.00 0.00 H new ATOM 0 HA ARG A 2 -8.336 1.565 -3.852 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.798 1.925 -0.878 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -8.429 3.197 -1.905 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.789 0.502 -1.491 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.180 1.950 -0.585 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.548 1.514 -3.578 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.812 1.658 -2.373 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.360 3.826 -3.671 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -12.171 2.977 -0.718 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -12.595 4.658 -0.375 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -10.917 5.965 -3.208 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -11.887 6.344 -1.781 1.00 0.00 H new ATOM 37 N ALA A 3 -6.478 3.245 -4.170 1.00 0.00 N ATOM 38 CA ALA A 3 -5.342 4.021 -4.638 1.00 0.00 C ATOM 39 C ALA A 3 -4.979 5.118 -3.633 1.00 0.00 C ATOM 40 O ALA A 3 -5.087 6.307 -3.929 1.00 0.00 O ATOM 41 CB ALA A 3 -5.655 4.589 -6.025 1.00 0.00 C ATOM 0 H ALA A 3 -7.363 3.534 -4.586 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.468 3.375 -4.723 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -4.805 5.172 -6.380 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -5.848 3.770 -6.718 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.535 5.230 -5.966 1.00 0.00 H new ATOM 47 N GLY A 4 -4.539 4.706 -2.440 1.00 0.00 N ATOM 48 CA GLY A 4 -4.086 5.601 -1.387 1.00 0.00 C ATOM 49 C GLY A 4 -2.617 5.984 -1.585 1.00 0.00 C ATOM 50 O GLY A 4 -2.011 5.618 -2.592 1.00 0.00 O ATOM 0 H GLY A 4 -4.489 3.721 -2.181 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.702 6.500 -1.380 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.212 5.120 -0.417 1.00 0.00 H new ATOM 54 N PRO A 5 -2.012 6.694 -0.619 1.00 0.00 N ATOM 55 CA PRO A 5 -0.584 6.982 -0.625 1.00 0.00 C ATOM 56 C PRO A 5 0.230 5.685 -0.561 1.00 0.00 C ATOM 57 O PRO A 5 1.298 5.600 -1.166 1.00 0.00 O ATOM 58 CB PRO A 5 -0.339 7.878 0.592 1.00 0.00 C ATOM 59 CG PRO A 5 -1.472 7.506 1.548 1.00 0.00 C ATOM 60 CD PRO A 5 -2.630 7.177 0.605 1.00 0.00 C ATOM 0 HA PRO A 5 -0.269 7.482 -1.541 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.638 7.691 1.037 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.371 8.934 0.325 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.207 6.654 2.174 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.720 8.329 2.218 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.285 6.421 1.038 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.242 8.058 0.414 1.00 0.00 H new ATOM 68 N LEU A 6 -0.297 4.668 0.135 1.00 0.00 N ATOM 69 CA LEU A 6 0.291 3.342 0.223 1.00 0.00 C ATOM 70 C LEU A 6 -0.410 2.382 -0.746 1.00 0.00 C ATOM 71 O LEU A 6 -0.637 1.226 -0.399 1.00 0.00 O ATOM 72 CB LEU A 6 0.188 2.836 1.672 1.00 0.00 C ATOM 73 CG LEU A 6 0.807 3.769 2.727 1.00 0.00 C ATOM 74 CD1 LEU A 6 0.743 3.074 4.093 1.00 0.00 C ATOM 75 CD2 LEU A 6 2.261 4.133 2.405 1.00 0.00 C ATOM 0 H LEU A 6 -1.166 4.756 0.662 1.00 0.00 H new ATOM 0 HA LEU A 6 1.343 3.390 -0.060 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.864 2.683 1.915 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.675 1.863 1.738 1.00 0.00 H new ATOM 0 HG LEU A 6 0.237 4.698 2.733 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.179 3.723 4.852 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.296 2.865 4.347 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.301 2.139 4.052 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.651 4.793 3.180 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.863 3.225 2.365 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.304 4.640 1.441 1.00 0.00 H new ATOM 87 N GLN A 7 -0.733 2.838 -1.966 1.00 0.00 N ATOM 88 CA GLN A 7 -1.261 1.976 -3.020 1.00 0.00 C ATOM 89 C GLN A 7 -0.249 0.870 -3.319 1.00 0.00 C ATOM 90 O GLN A 7 -0.559 -0.313 -3.191 1.00 0.00 O ATOM 91 CB GLN A 7 -1.551 2.803 -4.281 1.00 0.00 C ATOM 92 CG GLN A 7 -2.026 1.912 -5.440 1.00 0.00 C ATOM 93 CD GLN A 7 -2.432 2.720 -6.671 1.00 0.00 C ATOM 94 OE1 GLN A 7 -3.535 2.557 -7.186 1.00 0.00 O ATOM 95 NE2 GLN A 7 -1.541 3.585 -7.159 1.00 0.00 N ATOM 0 H GLN A 7 -0.633 3.814 -2.244 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.195 1.522 -2.690 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.312 3.551 -4.060 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.652 3.342 -4.579 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -1.230 1.219 -5.711 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.873 1.311 -5.108 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.634 3.694 -6.705 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -1.767 4.137 -7.986 1.00 0.00 H new ATOM 104 N TRP A 8 0.963 1.279 -3.710 1.00 0.00 N ATOM 105 CA TRP A 8 2.078 0.402 -4.032 1.00 0.00 C ATOM 106 C TRP A 8 2.325 -0.612 -2.914 1.00 0.00 C ATOM 107 O TRP A 8 2.503 -1.797 -3.183 1.00 0.00 O ATOM 108 CB TRP A 8 3.327 1.256 -4.292 1.00 0.00 C ATOM 109 CG TRP A 8 3.861 2.002 -3.104 1.00 0.00 C ATOM 110 CD1 TRP A 8 3.404 3.186 -2.638 1.00 0.00 C ATOM 111 CD2 TRP A 8 4.902 1.585 -2.170 1.00 0.00 C ATOM 112 NE1 TRP A 8 4.083 3.534 -1.489 1.00 0.00 N ATOM 113 CE2 TRP A 8 5.022 2.579 -1.155 1.00 0.00 C ATOM 114 CE3 TRP A 8 5.734 0.450 -2.060 1.00 0.00 C ATOM 115 CZ2 TRP A 8 5.936 2.458 -0.097 1.00 0.00 C ATOM 116 CZ3 TRP A 8 6.670 0.332 -1.015 1.00 0.00 C ATOM 117 CH2 TRP A 8 6.772 1.333 -0.035 1.00 0.00 C ATOM 0 H TRP A 8 1.196 2.267 -3.812 1.00 0.00 H new ATOM 0 HA TRP A 8 1.839 -0.167 -4.930 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.115 0.608 -4.676 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.096 1.976 -5.077 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.622 3.773 -3.098 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.913 4.387 -0.955 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.651 -0.342 -2.790 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.995 3.224 0.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.314 -0.534 -0.967 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.492 1.237 0.764 1.00 0.00 H new ATOM 128 N LEU A 9 2.330 -0.138 -1.663 1.00 0.00 N ATOM 129 CA LEU A 9 2.619 -0.941 -0.486 1.00 0.00 C ATOM 130 C LEU A 9 1.501 -1.968 -0.289 1.00 0.00 C ATOM 131 O LEU A 9 1.772 -3.154 -0.112 1.00 0.00 O ATOM 132 CB LEU A 9 2.803 -0.008 0.727 1.00 0.00 C ATOM 133 CG LEU A 9 3.975 -0.407 1.637 1.00 0.00 C ATOM 134 CD1 LEU A 9 4.288 0.714 2.633 1.00 0.00 C ATOM 135 CD2 LEU A 9 3.651 -1.665 2.436 1.00 0.00 C ATOM 0 H LEU A 9 2.128 0.837 -1.444 1.00 0.00 H new ATOM 0 HA LEU A 9 3.547 -1.499 -0.608 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.960 1.010 0.371 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.884 -0.002 1.313 1.00 0.00 H new ATOM 0 HG LEU A 9 4.832 -0.592 0.990 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.121 0.414 3.269 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.555 1.620 2.089 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.411 0.907 3.251 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.499 -1.922 3.070 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.774 -1.485 3.058 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.447 -2.488 1.751 1.00 0.00 H new ATOM 147 N CYS A 10 0.245 -1.514 -0.363 1.00 0.00 N ATOM 148 CA CYS A 10 -0.928 -2.356 -0.198 1.00 0.00 C ATOM 149 C CYS A 10 -0.950 -3.496 -1.215 1.00 0.00 C ATOM 150 O CYS A 10 -1.158 -4.643 -0.834 1.00 0.00 O ATOM 151 CB CYS A 10 -2.207 -1.520 -0.289 1.00 0.00 C ATOM 152 SG CYS A 10 -3.695 -2.447 0.163 1.00 0.00 S ATOM 0 H CYS A 10 0.020 -0.535 -0.542 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.877 -2.805 0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.114 -0.652 0.364 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.316 -1.143 -1.306 1.00 0.00 H new ATOM 157 N GLU A 11 -0.735 -3.197 -2.499 1.00 0.00 N ATOM 158 CA GLU A 11 -0.773 -4.210 -3.544 1.00 0.00 C ATOM 159 C GLU A 11 0.436 -5.144 -3.461 1.00 0.00 C ATOM 160 O GLU A 11 0.276 -6.360 -3.540 1.00 0.00 O ATOM 161 CB GLU A 11 -0.910 -3.562 -4.929 1.00 0.00 C ATOM 162 CG GLU A 11 -2.163 -2.683 -5.092 1.00 0.00 C ATOM 163 CD GLU A 11 -3.485 -3.451 -5.184 1.00 0.00 C ATOM 164 OE1 GLU A 11 -3.735 -4.330 -4.332 1.00 0.00 O ATOM 165 OE2 GLU A 11 -4.279 -3.096 -6.082 1.00 0.00 O ATOM 0 H GLU A 11 -0.532 -2.256 -2.836 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.657 -4.827 -3.386 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.026 -2.955 -5.123 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.929 -4.347 -5.685 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.218 -1.995 -4.248 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.049 -2.077 -5.991 1.00 0.00 H new ATOM 172 N LYS A 12 1.641 -4.588 -3.302 1.00 0.00 N ATOM 173 CA LYS A 12 2.871 -5.365 -3.322 1.00 0.00 C ATOM 174 C LYS A 12 2.966 -6.313 -2.122 1.00 0.00 C ATOM 175 O LYS A 12 3.309 -7.481 -2.299 1.00 0.00 O ATOM 176 CB LYS A 12 4.075 -4.418 -3.413 1.00 0.00 C ATOM 177 CG LYS A 12 5.387 -5.179 -3.648 1.00 0.00 C ATOM 178 CD LYS A 12 6.515 -4.246 -4.110 1.00 0.00 C ATOM 179 CE LYS A 12 6.971 -3.290 -3.003 1.00 0.00 C ATOM 180 NZ LYS A 12 7.990 -2.343 -3.489 1.00 0.00 N ATOM 0 H LYS A 12 1.785 -3.589 -3.157 1.00 0.00 H new ATOM 0 HA LYS A 12 2.869 -6.003 -4.206 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.917 -3.708 -4.225 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.151 -3.839 -2.493 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.685 -5.681 -2.728 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.228 -5.955 -4.397 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.364 -4.843 -4.443 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.176 -3.667 -4.969 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.112 -2.737 -2.622 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.375 -3.864 -2.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.275 -1.712 -2.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.820 -2.870 -3.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.595 -1.778 -4.268 1.00 0.00 H new ATOM 194 N TYR A 13 2.675 -5.816 -0.913 1.00 0.00 N ATOM 195 CA TYR A 13 2.783 -6.584 0.321 1.00 0.00 C ATOM 196 C TYR A 13 1.425 -7.143 0.745 1.00 0.00 C ATOM 197 O TYR A 13 1.287 -8.354 0.905 1.00 0.00 O ATOM 198 CB TYR A 13 3.385 -5.721 1.437 1.00 0.00 C ATOM 199 CG TYR A 13 4.829 -5.309 1.215 1.00 0.00 C ATOM 200 CD1 TYR A 13 5.129 -4.149 0.477 1.00 0.00 C ATOM 201 CD2 TYR A 13 5.871 -6.036 1.818 1.00 0.00 C ATOM 202 CE1 TYR A 13 6.446 -3.663 0.428 1.00 0.00 C ATOM 203 CE2 TYR A 13 7.198 -5.579 1.723 1.00 0.00 C ATOM 204 CZ TYR A 13 7.482 -4.381 1.047 1.00 0.00 C ATOM 205 OH TYR A 13 8.764 -3.918 0.994 1.00 0.00 O ATOM 0 H TYR A 13 2.355 -4.858 -0.769 1.00 0.00 H new ATOM 0 HA TYR A 13 3.448 -7.428 0.136 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.779 -4.822 1.549 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.319 -6.269 2.377 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.344 -3.631 -0.054 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.652 -6.947 2.355 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.662 -2.738 -0.085 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.999 -6.149 2.170 1.00 0.00 H new ATOM 0 HH TYR A 13 9.355 -4.535 1.474 1.00 0.00 H new ATOM 215 N PHE A 14 0.425 -6.273 0.946 1.00 0.00 N ATOM 216 CA PHE A 14 -0.846 -6.647 1.564 1.00 0.00 C ATOM 217 C PHE A 14 -1.878 -7.121 0.529 1.00 0.00 C ATOM 218 O PHE A 14 -3.060 -6.796 0.643 1.00 0.00 O ATOM 219 CB PHE A 14 -1.403 -5.471 2.390 1.00 0.00 C ATOM 220 CG PHE A 14 -0.429 -4.684 3.254 1.00 0.00 C ATOM 221 CD1 PHE A 14 0.690 -5.299 3.851 1.00 0.00 C ATOM 222 CD2 PHE A 14 -0.679 -3.319 3.500 1.00 0.00 C ATOM 223 CE1 PHE A 14 1.602 -4.532 4.599 1.00 0.00 C ATOM 224 CE2 PHE A 14 0.227 -2.555 4.253 1.00 0.00 C ATOM 225 CZ PHE A 14 1.375 -3.158 4.791 1.00 0.00 C ATOM 0 H PHE A 14 0.479 -5.289 0.682 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.652 -7.489 2.228 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.878 -4.773 1.700 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.187 -5.860 3.039 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.848 -6.361 3.734 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.573 -2.858 3.107 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.477 -4.999 5.026 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.041 -1.504 4.418 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.083 -2.567 5.352 1.00 0.00 H new ATOM 235 N GLY A 15 -1.445 -7.891 -0.479 1.00 0.00 N ATOM 236 CA GLY A 15 -2.325 -8.466 -1.488 1.00 0.00 C ATOM 237 C GLY A 15 -2.696 -7.463 -2.582 1.00 0.00 C ATOM 238 O GLY A 15 -2.389 -7.682 -3.751 1.00 0.00 O ATOM 0 H GLY A 15 -0.462 -8.131 -0.612 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.838 -9.329 -1.941 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.234 -8.829 -1.008 1.00 0.00 H new HETATM 242 N NH2 A 16 -3.377 -6.375 -2.216 1.00 0.00 N TER 245 NH2 A 16 CONECT 6 152 CONECT 152 6 CONECT 237 242 CONECT 242 237 243 244 CONECT 243 242 CONECT 244 242 END