USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 182 hydrogens (0 hets) HEADER BINDING PROTEIN 11-OCT-99 1D5Q TITLE SOLUTION STRUCTURE OF A MINI-PROTEIN REPRODUCING THE CORE TITLE 2 OF THE CD4 SURFACE INTERACTING WITH THE HIV-1 ENVELOPE TITLE 3 GLYCOPROTEIN COMPND MOL_ID: 1; COMPND 2 MOLECULE: CHIMERIC MINI-PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: SYNTHETIC MINIPROTEIN (SOLID PHASE METHOD SOURCE 4 USING FMOC-PROTECTED AMINO ACIDS) KEYWDS ALPHA-BETA STRUCTURE, CHARYBDOTOXIN-LIKE MOTIF, BINDING KEYWDS 2 PROTEIN EXPDTA SOLUTION NMR AUTHOR C.VITA,E.DRAKOPOULOU,J.VIZZANOVA,S.ROCHETTE,L.MARTIN, AUTHOR 2 A.MENEZ,C.ROUMESTAND,Y.S.YANG,L.YLISASTIGUI,A.BENJOUAD, AUTHOR 3 J.C.GLUCKMAN REVDAT 3 24-FEB-09 1D5Q 1 VERSN REVDAT 2 01-APR-03 1D5Q 1 JRNL REVDAT 1 11-OCT-00 1D5Q 0 JRNL AUTH C.VITA,E.DRAKOPOULOU,J.VIZZAVONA,S.ROCHETTE, JRNL AUTH 2 L.MARTIN,A.MENEZ,C.ROUMESTAND,Y.S.YANG, JRNL AUTH 3 L.YLISASTIGUI,A.BENJOUAD,J.C.GLUCKMAN JRNL TITL RATIONAL ENGINEERING OF A MINIPROTEIN THAT JRNL TITL 2 REPRODUCES THE CORE OF THE CD4 SITE INTERACTING JRNL TITL 3 WITH HIV-1 ENVELOPE GLYCOPROTEIN. JRNL REF PROC.NATL.ACAD.SCI.USA V. 96 13091 1999 JRNL REFN ISSN 0027-8424 JRNL PMID 10557278 JRNL DOI 10.1073/PNAS.96.23.13091 REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : X-PLOR 3.1 REMARK 3 AUTHORS : BRUNGER, A.T. REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURE IS BASED ON A TOTAL OF REMARK 3 239 DISTANCE RESTRAINTS, 46 ANGULAR RESTRAINTS, AND 9 REMARK 3 ADDITIONAL RESTRAINTS FOR THE DISULFIDE BRIDGES REMARK 4 REMARK 4 1D5Q COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 12-OCT-99. REMARK 100 THE RCSB ID CODE IS RCSB009816. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 3.5 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : 1 ATM REMARK 210 SAMPLE CONTENTS : H2O AND D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, DQF-COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 600 MHZ REMARK 210 SPECTROMETER MODEL : AMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : GIFA 4.22, X-PLOR 3.1 REMARK 210 METHOD USED : SIMULATED ANNEALING, REMARK 210 MOLECULAR DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 40 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 1 REMARK 210 CONFORMERS, SELECTION CRITERIA : LOWEST ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 1 REMARK 210 REMARK 210 REMARK: ADDITIONAL EXPERIMENTS (2D NOESY, 2D DQF-COSY) RECORDED REMARK 210 AT 35 C 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: 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 ARG A 5 0.32 SIDE_CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1CDH RELATED DB: PDB REMARK 900 RELATED ID: 1SCY RELATED DB: PDB DBREF 1D5Q A 1 27 PDB 1D5Q 1D5Q 1 27 SEQRES 1 A 27 CYS ASN LEU ALA ARG CYS GLN LEU SER CYS LYS SER LEU SEQRES 2 A 27 GLY LEU LYS GLY GLY CYS GLN GLY SER PHE CYS THR CYS SEQRES 3 A 27 GLY HELIX 1 1 ASN A 2 GLY A 14 1 13 SHEET 1 A 2 GLY A 17 GLN A 20 0 SHEET 2 A 2 PHE A 23 CYS A 26 -1 O PHE A 23 N GLN A 20 SSBOND *** CYS A 1 CYS A 19 1555 1555 2.02 SSBOND *** CYS A 6 CYS A 24 1555 1555 2.02 SSBOND *** CYS A 10 CYS A 26 1555 1555 2.02 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 Set 1.1: A 1 CYS N :NH3+ -168:sc= -0.0101 (180deg=-0.282) USER MOD Set 1.2: A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 2 ASN : amide:sc= 0.906 K(o=0.91,f=-7.2!) USER MOD Single : A 7 GLN : amide:sc= -0.961 K(o=-0.96,f=-1.6) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 8.986 1.524 -3.767 1.00 0.00 N ATOM 2 CA CYS A 1 7.565 1.393 -3.330 1.00 0.00 C ATOM 3 C CYS A 1 7.258 2.439 -2.252 1.00 0.00 C ATOM 4 O CYS A 1 7.898 2.477 -1.216 1.00 0.00 O ATOM 5 CB CYS A 1 7.329 -0.009 -2.756 1.00 0.00 C ATOM 6 SG CYS A 1 5.549 -0.313 -2.615 1.00 0.00 S ATOM 0 H1 CYS A 1 9.137 0.962 -4.629 1.00 0.00 H new ATOM 0 H2 CYS A 1 9.198 2.523 -3.964 1.00 0.00 H new ATOM 0 H3 CYS A 1 9.614 1.179 -3.014 1.00 0.00 H new ATOM 0 HA CYS A 1 6.911 1.551 -4.188 1.00 0.00 H new ATOM 0 HB2 CYS A 1 7.787 -0.759 -3.401 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.802 -0.098 -1.778 1.00 0.00 H new ATOM 13 N ASN A 2 6.273 3.276 -2.482 1.00 0.00 N ATOM 14 CA ASN A 2 5.905 4.313 -1.470 1.00 0.00 C ATOM 15 C ASN A 2 4.797 3.752 -0.575 1.00 0.00 C ATOM 16 O ASN A 2 3.831 3.190 -1.057 1.00 0.00 O ATOM 17 CB ASN A 2 5.413 5.578 -2.184 1.00 0.00 C ATOM 18 CG ASN A 2 5.231 6.710 -1.167 1.00 0.00 C ATOM 19 OD1 ASN A 2 4.128 6.985 -0.739 1.00 0.00 O ATOM 20 ND2 ASN A 2 6.273 7.383 -0.759 1.00 0.00 N ATOM 0 H ASN A 2 5.707 3.284 -3.331 1.00 0.00 H new ATOM 0 HA ASN A 2 6.774 4.569 -0.863 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.129 5.876 -2.950 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.469 5.377 -2.691 1.00 0.00 H new ATOM 0 HD21 ASN A 2 6.160 8.138 -0.082 1.00 0.00 H new ATOM 0 HD22 ASN A 2 7.200 7.154 -1.117 1.00 0.00 H new ATOM 27 N LEU A 3 4.938 3.883 0.723 1.00 0.00 N ATOM 28 CA LEU A 3 3.905 3.338 1.657 1.00 0.00 C ATOM 29 C LEU A 3 2.611 4.153 1.560 1.00 0.00 C ATOM 30 O LEU A 3 1.540 3.597 1.418 1.00 0.00 O ATOM 31 CB LEU A 3 4.433 3.384 3.094 1.00 0.00 C ATOM 32 CG LEU A 3 3.588 2.465 3.982 1.00 0.00 C ATOM 33 CD1 LEU A 3 3.852 1.002 3.613 1.00 0.00 C ATOM 34 CD2 LEU A 3 3.957 2.694 5.449 1.00 0.00 C ATOM 0 H LEU A 3 5.727 4.345 1.176 1.00 0.00 H new ATOM 0 HA LEU A 3 3.692 2.306 1.378 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.477 3.071 3.119 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.397 4.406 3.473 1.00 0.00 H new ATOM 0 HG LEU A 3 2.532 2.690 3.831 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.249 0.352 4.247 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.588 0.837 2.569 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.908 0.774 3.760 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.356 2.041 6.082 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.014 2.471 5.597 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.764 3.733 5.715 1.00 0.00 H new ATOM 46 N ALA A 4 2.701 5.459 1.643 1.00 0.00 N ATOM 47 CA ALA A 4 1.472 6.312 1.565 1.00 0.00 C ATOM 48 C ALA A 4 0.749 6.070 0.235 1.00 0.00 C ATOM 49 O ALA A 4 -0.452 5.872 0.203 1.00 0.00 O ATOM 50 CB ALA A 4 1.864 7.789 1.675 1.00 0.00 C ATOM 0 H ALA A 4 3.574 5.972 1.762 1.00 0.00 H new ATOM 0 HA ALA A 4 0.804 6.051 2.386 1.00 0.00 H new ATOM 0 HB1 ALA A 4 0.969 8.408 1.618 1.00 0.00 H new ATOM 0 HB2 ALA A 4 2.365 7.962 2.627 1.00 0.00 H new ATOM 0 HB3 ALA A 4 2.537 8.049 0.858 1.00 0.00 H new ATOM 56 N ARG A 5 1.473 6.079 -0.858 1.00 0.00 N ATOM 57 CA ARG A 5 0.839 5.844 -2.192 1.00 0.00 C ATOM 58 C ARG A 5 0.340 4.397 -2.273 1.00 0.00 C ATOM 59 O ARG A 5 -0.757 4.136 -2.736 1.00 0.00 O ATOM 60 CB ARG A 5 1.866 6.096 -3.301 1.00 0.00 C ATOM 61 CG ARG A 5 1.470 7.344 -4.094 1.00 0.00 C ATOM 62 CD ARG A 5 1.832 8.599 -3.296 1.00 0.00 C ATOM 63 NE ARG A 5 3.285 8.898 -3.461 1.00 0.00 N ATOM 64 CZ ARG A 5 3.719 10.121 -3.323 1.00 0.00 C ATOM 65 NH1 ARG A 5 3.950 10.598 -2.127 1.00 0.00 N ATOM 66 NH2 ARG A 5 3.917 10.867 -4.379 1.00 0.00 N ATOM 0 H ARG A 5 2.480 6.240 -0.883 1.00 0.00 H new ATOM 0 HA ARG A 5 -0.002 6.525 -2.318 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.858 6.227 -2.869 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.919 5.233 -3.965 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.982 7.353 -5.056 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.400 7.330 -4.302 1.00 0.00 H new ATOM 0 HD2 ARG A 5 1.236 9.444 -3.639 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.599 8.451 -2.242 1.00 0.00 H new ATOM 0 HE ARG A 5 3.939 8.147 -3.682 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.791 10.014 -1.306 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.289 11.553 -2.016 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.732 10.493 -5.310 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.256 11.823 -4.272 1.00 0.00 H new ATOM 80 N CYS A 6 1.139 3.460 -1.818 1.00 0.00 N ATOM 81 CA CYS A 6 0.727 2.024 -1.853 1.00 0.00 C ATOM 82 C CYS A 6 -0.496 1.817 -0.952 1.00 0.00 C ATOM 83 O CYS A 6 -1.411 1.093 -1.300 1.00 0.00 O ATOM 84 CB CYS A 6 1.885 1.148 -1.364 1.00 0.00 C ATOM 85 SG CYS A 6 1.363 -0.583 -1.328 1.00 0.00 S ATOM 0 H CYS A 6 2.063 3.632 -1.422 1.00 0.00 H new ATOM 0 HA CYS A 6 0.470 1.745 -2.875 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.746 1.265 -2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.199 1.464 -0.369 1.00 0.00 H new ATOM 90 N GLN A 7 -0.521 2.455 0.198 1.00 0.00 N ATOM 91 CA GLN A 7 -1.685 2.311 1.122 1.00 0.00 C ATOM 92 C GLN A 7 -2.929 2.922 0.470 1.00 0.00 C ATOM 93 O GLN A 7 -4.014 2.386 0.580 1.00 0.00 O ATOM 94 CB GLN A 7 -1.386 3.025 2.443 1.00 0.00 C ATOM 95 CG GLN A 7 -0.373 2.200 3.241 1.00 0.00 C ATOM 96 CD GLN A 7 0.019 2.949 4.517 1.00 0.00 C ATOM 97 OE1 GLN A 7 0.678 3.969 4.462 1.00 0.00 O ATOM 98 NE2 GLN A 7 -0.357 2.480 5.676 1.00 0.00 N ATOM 0 H GLN A 7 0.220 3.071 0.533 1.00 0.00 H new ATOM 0 HA GLN A 7 -1.864 1.254 1.322 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.990 4.022 2.250 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.303 3.152 3.018 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.800 1.230 3.495 1.00 0.00 H new ATOM 0 HG3 GLN A 7 0.512 2.009 2.634 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.910 1.624 5.725 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.098 2.969 6.533 1.00 0.00 H new ATOM 107 N LEU A 8 -2.776 4.032 -0.218 1.00 0.00 N ATOM 108 CA LEU A 8 -3.948 4.672 -0.892 1.00 0.00 C ATOM 109 C LEU A 8 -4.527 3.704 -1.932 1.00 0.00 C ATOM 110 O LEU A 8 -5.730 3.546 -2.037 1.00 0.00 O ATOM 111 CB LEU A 8 -3.508 5.969 -1.583 1.00 0.00 C ATOM 112 CG LEU A 8 -4.345 7.140 -1.059 1.00 0.00 C ATOM 113 CD1 LEU A 8 -3.698 8.461 -1.477 1.00 0.00 C ATOM 114 CD2 LEU A 8 -5.759 7.062 -1.643 1.00 0.00 C ATOM 0 H LEU A 8 -1.889 4.520 -0.340 1.00 0.00 H new ATOM 0 HA LEU A 8 -4.709 4.906 -0.148 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.450 6.152 -1.395 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.629 5.877 -2.662 1.00 0.00 H new ATOM 0 HG LEU A 8 -4.396 7.087 0.029 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.295 9.293 -1.103 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.692 8.521 -1.062 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -3.645 8.512 -2.565 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -6.353 7.896 -1.269 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.707 7.112 -2.731 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -6.224 6.122 -1.345 1.00 0.00 H new ATOM 126 N SER A 9 -3.676 3.048 -2.688 1.00 0.00 N ATOM 127 CA SER A 9 -4.162 2.074 -3.715 1.00 0.00 C ATOM 128 C SER A 9 -4.902 0.927 -3.016 1.00 0.00 C ATOM 129 O SER A 9 -5.958 0.502 -3.449 1.00 0.00 O ATOM 130 CB SER A 9 -2.966 1.514 -4.491 1.00 0.00 C ATOM 131 OG SER A 9 -3.415 0.965 -5.724 1.00 0.00 O ATOM 0 H SER A 9 -2.662 3.147 -2.636 1.00 0.00 H new ATOM 0 HA SER A 9 -4.839 2.577 -4.406 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.237 2.303 -4.676 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.463 0.748 -3.901 1.00 0.00 H new ATOM 0 HG SER A 9 -2.650 0.608 -6.221 1.00 0.00 H new ATOM 137 N CYS A 10 -4.351 0.435 -1.933 1.00 0.00 N ATOM 138 CA CYS A 10 -5.005 -0.679 -1.180 1.00 0.00 C ATOM 139 C CYS A 10 -6.255 -0.153 -0.467 1.00 0.00 C ATOM 140 O CYS A 10 -7.254 -0.841 -0.367 1.00 0.00 O ATOM 141 CB CYS A 10 -4.026 -1.238 -0.148 1.00 0.00 C ATOM 142 SG CYS A 10 -2.673 -2.084 -1.002 1.00 0.00 S ATOM 0 H CYS A 10 -3.470 0.760 -1.536 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.291 -1.468 -1.875 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.633 -0.432 0.471 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.539 -1.930 0.519 1.00 0.00 H new ATOM 147 N LYS A 11 -6.202 1.065 0.025 1.00 0.00 N ATOM 148 CA LYS A 11 -7.378 1.658 0.729 1.00 0.00 C ATOM 149 C LYS A 11 -8.568 1.723 -0.233 1.00 0.00 C ATOM 150 O LYS A 11 -9.685 1.422 0.143 1.00 0.00 O ATOM 151 CB LYS A 11 -7.029 3.070 1.210 1.00 0.00 C ATOM 152 CG LYS A 11 -7.916 3.442 2.402 1.00 0.00 C ATOM 153 CD LYS A 11 -8.146 4.956 2.419 1.00 0.00 C ATOM 154 CE LYS A 11 -9.537 5.269 1.861 1.00 0.00 C ATOM 155 NZ LYS A 11 -9.740 6.747 1.820 1.00 0.00 N ATOM 0 H LYS A 11 -5.386 1.675 -0.034 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.638 1.038 1.587 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.979 3.118 1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.171 3.786 0.401 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.870 2.920 2.335 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.444 3.125 3.332 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.057 5.336 3.437 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.383 5.457 1.824 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.641 4.850 0.860 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.302 4.804 2.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.685 6.957 1.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.658 7.135 2.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.018 7.180 1.209 1.00 0.00 H new ATOM 169 N SER A 12 -8.333 2.099 -1.474 1.00 0.00 N ATOM 170 CA SER A 12 -9.450 2.165 -2.471 1.00 0.00 C ATOM 171 C SER A 12 -10.095 0.778 -2.590 1.00 0.00 C ATOM 172 O SER A 12 -11.301 0.652 -2.702 1.00 0.00 O ATOM 173 CB SER A 12 -8.904 2.595 -3.837 1.00 0.00 C ATOM 174 OG SER A 12 -9.933 3.249 -4.572 1.00 0.00 O ATOM 0 H SER A 12 -7.416 2.362 -1.836 1.00 0.00 H new ATOM 0 HA SER A 12 -10.192 2.892 -2.140 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.053 3.264 -3.707 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.545 1.726 -4.388 1.00 0.00 H new ATOM 0 HG SER A 12 -9.585 3.526 -5.445 1.00 0.00 H new ATOM 180 N LEU A 13 -9.291 -0.260 -2.545 1.00 0.00 N ATOM 181 CA LEU A 13 -9.829 -1.650 -2.627 1.00 0.00 C ATOM 182 C LEU A 13 -10.464 -2.022 -1.280 1.00 0.00 C ATOM 183 O LEU A 13 -11.393 -2.806 -1.219 1.00 0.00 O ATOM 184 CB LEU A 13 -8.685 -2.626 -2.932 1.00 0.00 C ATOM 185 CG LEU A 13 -8.001 -2.232 -4.245 1.00 0.00 C ATOM 186 CD1 LEU A 13 -6.526 -2.634 -4.195 1.00 0.00 C ATOM 187 CD2 LEU A 13 -8.684 -2.949 -5.412 1.00 0.00 C ATOM 0 H LEU A 13 -8.277 -0.199 -2.454 1.00 0.00 H new ATOM 0 HA LEU A 13 -10.576 -1.707 -3.419 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.961 -2.617 -2.117 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -9.072 -3.643 -3.004 1.00 0.00 H new ATOM 0 HG LEU A 13 -8.079 -1.154 -4.384 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.040 -2.353 -5.130 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.038 -2.124 -3.365 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -6.447 -3.712 -4.055 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.197 -2.669 -6.346 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.607 -4.027 -5.272 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -9.735 -2.662 -5.450 1.00 0.00 H new ATOM 199 N GLY A 14 -9.956 -1.464 -0.203 1.00 0.00 N ATOM 200 CA GLY A 14 -10.501 -1.769 1.154 1.00 0.00 C ATOM 201 C GLY A 14 -9.556 -2.733 1.878 1.00 0.00 C ATOM 202 O GLY A 14 -9.992 -3.650 2.548 1.00 0.00 O ATOM 0 H GLY A 14 -9.179 -0.804 -0.211 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.610 -0.849 1.729 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -11.494 -2.211 1.068 1.00 0.00 H new ATOM 206 N LEU A 15 -8.264 -2.531 1.743 1.00 0.00 N ATOM 207 CA LEU A 15 -7.272 -3.432 2.410 1.00 0.00 C ATOM 208 C LEU A 15 -6.062 -2.623 2.891 1.00 0.00 C ATOM 209 O LEU A 15 -5.900 -1.462 2.558 1.00 0.00 O ATOM 210 CB LEU A 15 -6.778 -4.478 1.406 1.00 0.00 C ATOM 211 CG LEU A 15 -7.835 -5.566 1.211 1.00 0.00 C ATOM 212 CD1 LEU A 15 -7.938 -5.909 -0.277 1.00 0.00 C ATOM 213 CD2 LEU A 15 -7.428 -6.814 1.998 1.00 0.00 C ATOM 0 H LEU A 15 -7.854 -1.775 1.195 1.00 0.00 H new ATOM 0 HA LEU A 15 -7.756 -3.914 3.259 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.557 -4.000 0.451 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.849 -4.923 1.762 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.801 -5.210 1.570 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.691 -6.684 -0.420 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.223 -5.018 -0.837 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.973 -6.269 -0.635 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -8.179 -7.592 1.861 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.464 -7.173 1.637 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.350 -6.567 3.057 1.00 0.00 H new ATOM 225 N LYS A 16 -5.195 -3.249 3.648 1.00 0.00 N ATOM 226 CA LYS A 16 -3.968 -2.547 4.132 1.00 0.00 C ATOM 227 C LYS A 16 -2.897 -2.649 3.041 1.00 0.00 C ATOM 228 O LYS A 16 -2.785 -3.662 2.371 1.00 0.00 O ATOM 229 CB LYS A 16 -3.460 -3.202 5.421 1.00 0.00 C ATOM 230 CG LYS A 16 -4.600 -3.308 6.441 1.00 0.00 C ATOM 231 CD LYS A 16 -5.000 -1.909 6.923 1.00 0.00 C ATOM 232 CE LYS A 16 -6.464 -1.919 7.376 1.00 0.00 C ATOM 233 NZ LYS A 16 -7.347 -1.511 6.243 1.00 0.00 N ATOM 0 H LYS A 16 -5.285 -4.218 3.952 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.195 -1.502 4.343 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.063 -4.193 5.203 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.641 -2.616 5.838 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.458 -3.806 5.990 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.286 -3.918 7.288 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.356 -1.599 7.746 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.862 -1.184 6.121 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.740 -2.915 7.724 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.599 -1.239 8.217 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.339 -1.519 6.555 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.091 -0.553 5.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.227 -2.176 5.453 1.00 0.00 H new ATOM 247 N GLY A 17 -2.122 -1.610 2.840 1.00 0.00 N ATOM 248 CA GLY A 17 -1.080 -1.652 1.768 1.00 0.00 C ATOM 249 C GLY A 17 0.316 -1.795 2.376 1.00 0.00 C ATOM 250 O GLY A 17 0.743 -0.987 3.183 1.00 0.00 O ATOM 0 H GLY A 17 -2.166 -0.739 3.369 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.276 -2.487 1.096 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.130 -0.742 1.170 1.00 0.00 H new ATOM 254 N GLY A 18 1.029 -2.819 1.974 1.00 0.00 N ATOM 255 CA GLY A 18 2.411 -3.047 2.493 1.00 0.00 C ATOM 256 C GLY A 18 3.399 -3.043 1.323 1.00 0.00 C ATOM 257 O GLY A 18 3.179 -3.676 0.304 1.00 0.00 O ATOM 0 H GLY A 18 0.707 -3.514 1.300 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.675 -2.269 3.210 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.461 -3.999 3.022 1.00 0.00 H new ATOM 261 N CYS A 19 4.487 -2.329 1.464 1.00 0.00 N ATOM 262 CA CYS A 19 5.501 -2.266 0.369 1.00 0.00 C ATOM 263 C CYS A 19 6.610 -3.292 0.624 1.00 0.00 C ATOM 264 O CYS A 19 7.260 -3.276 1.656 1.00 0.00 O ATOM 265 CB CYS A 19 6.116 -0.863 0.315 1.00 0.00 C ATOM 266 SG CYS A 19 5.090 0.213 -0.718 1.00 0.00 S ATOM 0 H CYS A 19 4.717 -1.784 2.295 1.00 0.00 H new ATOM 0 HA CYS A 19 5.012 -2.489 -0.579 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.194 -0.451 1.321 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.127 -0.914 -0.088 1.00 0.00 H new ATOM 271 N GLN A 20 6.839 -4.171 -0.322 1.00 0.00 N ATOM 272 CA GLN A 20 7.915 -5.193 -0.169 1.00 0.00 C ATOM 273 C GLN A 20 9.035 -4.866 -1.160 1.00 0.00 C ATOM 274 O GLN A 20 8.919 -5.120 -2.348 1.00 0.00 O ATOM 275 CB GLN A 20 7.348 -6.589 -0.458 1.00 0.00 C ATOM 276 CG GLN A 20 7.303 -7.403 0.838 1.00 0.00 C ATOM 277 CD GLN A 20 7.322 -8.897 0.505 1.00 0.00 C ATOM 278 OE1 GLN A 20 8.255 -9.595 0.848 1.00 0.00 O ATOM 279 NE2 GLN A 20 6.326 -9.422 -0.155 1.00 0.00 N ATOM 0 H GLN A 20 6.321 -4.222 -1.199 1.00 0.00 H new ATOM 0 HA GLN A 20 8.305 -5.181 0.849 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.347 -6.506 -0.882 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.966 -7.098 -1.198 1.00 0.00 H new ATOM 0 HG2 GLN A 20 8.155 -7.150 1.469 1.00 0.00 H new ATOM 0 HG3 GLN A 20 6.404 -7.157 1.403 1.00 0.00 H new ATOM 0 HE21 GLN A 20 5.541 -8.838 -0.444 1.00 0.00 H new ATOM 0 HE22 GLN A 20 6.332 -10.416 -0.382 1.00 0.00 H new ATOM 288 N GLY A 21 10.110 -4.280 -0.684 1.00 0.00 N ATOM 289 CA GLY A 21 11.235 -3.905 -1.592 1.00 0.00 C ATOM 290 C GLY A 21 10.784 -2.741 -2.478 1.00 0.00 C ATOM 291 O GLY A 21 10.799 -1.596 -2.065 1.00 0.00 O ATOM 0 H GLY A 21 10.254 -4.046 0.298 1.00 0.00 H new ATOM 0 HA2 GLY A 21 12.111 -3.619 -1.010 1.00 0.00 H new ATOM 0 HA3 GLY A 21 11.525 -4.757 -2.207 1.00 0.00 H new ATOM 295 N SER A 22 10.366 -3.033 -3.685 1.00 0.00 N ATOM 296 CA SER A 22 9.890 -1.961 -4.606 1.00 0.00 C ATOM 297 C SER A 22 8.501 -2.332 -5.164 1.00 0.00 C ATOM 298 O SER A 22 8.050 -1.767 -6.145 1.00 0.00 O ATOM 299 CB SER A 22 10.887 -1.808 -5.754 1.00 0.00 C ATOM 300 OG SER A 22 10.836 -0.473 -6.247 1.00 0.00 O ATOM 0 H SER A 22 10.335 -3.976 -4.072 1.00 0.00 H new ATOM 0 HA SER A 22 9.812 -1.019 -4.063 1.00 0.00 H new ATOM 0 HB2 SER A 22 11.894 -2.042 -5.410 1.00 0.00 H new ATOM 0 HB3 SER A 22 10.651 -2.512 -6.552 1.00 0.00 H new ATOM 0 HG SER A 22 11.476 -0.371 -6.983 1.00 0.00 H new ATOM 306 N PHE A 23 7.822 -3.277 -4.543 1.00 0.00 N ATOM 307 CA PHE A 23 6.470 -3.689 -5.031 1.00 0.00 C ATOM 308 C PHE A 23 5.396 -3.295 -4.010 1.00 0.00 C ATOM 309 O PHE A 23 5.614 -3.345 -2.811 1.00 0.00 O ATOM 310 CB PHE A 23 6.442 -5.208 -5.227 1.00 0.00 C ATOM 311 CG PHE A 23 5.322 -5.575 -6.174 1.00 0.00 C ATOM 312 CD1 PHE A 23 5.528 -5.517 -7.557 1.00 0.00 C ATOM 313 CD2 PHE A 23 4.077 -5.970 -5.667 1.00 0.00 C ATOM 314 CE1 PHE A 23 4.490 -5.854 -8.434 1.00 0.00 C ATOM 315 CE2 PHE A 23 3.040 -6.307 -6.544 1.00 0.00 C ATOM 316 CZ PHE A 23 3.246 -6.250 -7.928 1.00 0.00 C ATOM 0 H PHE A 23 8.152 -3.778 -3.718 1.00 0.00 H new ATOM 0 HA PHE A 23 6.267 -3.187 -5.977 1.00 0.00 H new ATOM 0 HB2 PHE A 23 7.397 -5.551 -5.626 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.299 -5.706 -4.268 1.00 0.00 H new ATOM 0 HD1 PHE A 23 6.488 -5.212 -7.948 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.918 -6.014 -4.600 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.649 -5.808 -9.501 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.080 -6.611 -6.153 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.446 -6.511 -8.605 1.00 0.00 H new ATOM 326 N CYS A 24 4.233 -2.915 -4.487 1.00 0.00 N ATOM 327 CA CYS A 24 3.119 -2.524 -3.570 1.00 0.00 C ATOM 328 C CYS A 24 2.059 -3.631 -3.566 1.00 0.00 C ATOM 329 O CYS A 24 1.536 -4.003 -4.603 1.00 0.00 O ATOM 330 CB CYS A 24 2.486 -1.217 -4.058 1.00 0.00 C ATOM 331 SG CYS A 24 0.884 -0.981 -3.248 1.00 0.00 S ATOM 0 H CYS A 24 4.009 -2.859 -5.480 1.00 0.00 H new ATOM 0 HA CYS A 24 3.509 -2.382 -2.562 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.144 -0.377 -3.837 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.358 -1.245 -5.140 1.00 0.00 H new ATOM 336 N THR A 25 1.740 -4.160 -2.409 1.00 0.00 N ATOM 337 CA THR A 25 0.715 -5.246 -2.334 1.00 0.00 C ATOM 338 C THR A 25 -0.295 -4.943 -1.216 1.00 0.00 C ATOM 339 O THR A 25 0.005 -4.245 -0.261 1.00 0.00 O ATOM 340 CB THR A 25 1.415 -6.590 -2.071 1.00 0.00 C ATOM 341 OG1 THR A 25 0.441 -7.620 -1.961 1.00 0.00 O ATOM 342 CG2 THR A 25 2.234 -6.516 -0.778 1.00 0.00 C ATOM 0 H THR A 25 2.146 -3.886 -1.514 1.00 0.00 H new ATOM 0 HA THR A 25 0.176 -5.301 -3.280 1.00 0.00 H new ATOM 0 HB THR A 25 2.086 -6.809 -2.902 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.888 -8.476 -1.795 1.00 0.00 H new ATOM 0 HG21 THR A 25 2.725 -7.473 -0.603 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.987 -5.733 -0.869 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.573 -6.288 0.059 1.00 0.00 H new ATOM 350 N CYS A 26 -1.493 -5.466 -1.338 1.00 0.00 N ATOM 351 CA CYS A 26 -2.541 -5.227 -0.302 1.00 0.00 C ATOM 352 C CYS A 26 -2.735 -6.497 0.536 1.00 0.00 C ATOM 353 O CYS A 26 -2.750 -7.599 0.013 1.00 0.00 O ATOM 354 CB CYS A 26 -3.860 -4.868 -0.990 1.00 0.00 C ATOM 355 SG CYS A 26 -3.595 -3.485 -2.127 1.00 0.00 S ATOM 0 H CYS A 26 -1.789 -6.052 -2.118 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.230 -4.408 0.347 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -4.245 -5.731 -1.534 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.610 -4.601 -0.245 1.00 0.00 H new ATOM 360 N GLY A 27 -2.884 -6.349 1.831 1.00 0.00 N ATOM 361 CA GLY A 27 -3.079 -7.540 2.715 1.00 0.00 C ATOM 362 C GLY A 27 -3.968 -7.160 3.902 1.00 0.00 C ATOM 363 O GLY A 27 -5.092 -7.630 3.950 1.00 0.00 O ATOM 364 OXT GLY A 27 -3.508 -6.408 4.745 1.00 0.00 O ATOM 0 H GLY A 27 -2.879 -5.451 2.314 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.536 -8.353 2.151 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.115 -7.902 3.071 1.00 0.00 H new TER 368 GLY A 27 CONECT 6 266 CONECT 85 331 CONECT 142 355 CONECT 266 6 CONECT 331 85 CONECT 355 142 END