USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 hydrogens (0 hets) HEADER VIRAL PROTEIN 01-APR-02 1LB0 TITLE NMR STRUCTURE OF HIV-1 GP41 659-671 13-MER PEPTIDE COMPND MOL_ID: 1; COMPND 2 MOLECULE: GP41; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: RESIDUES 659-671; COMPND 5 SYNONYM: TRANSMEMBRANE GLYCOPROTEIN; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE SOURCE 4 SEQUENCE OF THE PEPTIDE IS NATURALLY FOUND IN HIV-1 VIRUS. KEYWDS 3-10 HELIX,GP41 ENVELOPE PROTEIN, VIRAL PROTEIN EXPDTA SOLUTION NMR AUTHOR Z.BIRON REVDAT 2 24-FEB-09 1LB0 1 VERSN REVDAT 1 04-DEC-02 1LB0 0 JRNL AUTH Z.BIRON,S.KHARE,A.O.SAMSON,Y.HAYEK,F.NAIDER, JRNL AUTH 2 J.ANGLISTER JRNL TITL A MONOMERIC 3(10)-HELIX IS FORMED IN WATER BY A JRNL TITL 2 13-RESIDUE PEPTIDE REPRESENTING THE NEUTRALIZING JRNL TITL 3 DETERMINANT OF HIV-1 ON GP41(,). JRNL REF BIOCHEMISTRY V. 41 12687 2002 JRNL REFN ISSN 0006-2960 JRNL PMID 12379111 JRNL DOI 10.1021/BI026261Y REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS REMARK 3 AUTHORS : A.T.BRUNGER REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: THE STRUCTURES ARE BASED ON A TOTAL REMARK 3 OF 212 RESTRAINTS, 202 ARE NOE-DERIVED DISTANCE CONSTRAINTS, 9 REMARK 3 DIHEDRAL ANGLE RESTRAINTS,1 DISTANCE RESTRAINT FROM HYDROGEN REMARK 3 BONDS. REMARK 4 REMARK 4 1LB0 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 02-APR-02. REMARK 100 THE RCSB ID CODE IS RCSB015800. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 277 REMARK 210 PH : 7.7 REMARK 210 IONIC STRENGTH : 0.1MM REMARK 210 PRESSURE : 1ATM REMARK 210 SAMPLE CONTENTS : 3.5MM GP41659-671; 50MM 50MM REMARK 210 AMMONIUM ACETATE BUFFER.; 5 MM REMARK 210 GP41659-671; 50MM 50MM REMARK 210 AMMONIUM ACETATE BUFFER REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : NOESY, DQF-COSY, TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 800 MHZ, 500 MHZ REMARK 210 SPECTROMETER MODEL : DRX, DMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : AURELIA AMIX 2.8.11, XWINNMR REMARK 210 3.0, CNS 1.1 REMARK 210 METHOD USED : DISTANCE GEOMETRY SIMULATED REMARK 210 ANNEALING 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. DBREF 1LB0 A 1 13 UNP P31872 ENV_HV1W1 659 671 SEQRES 1 A 13 GLU LEU LEU GLU LEU ASP LYS TRP ALA SER LEU TRP ASN HELIX 1 1 LEU A 3 ASN A 13 5 11 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.453 X(o=-0.45,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 13.551 5.455 4.283 1.00 0.00 N ATOM 2 CA GLU A 1 14.185 4.724 3.154 1.00 0.00 C ATOM 3 C GLU A 1 13.640 3.303 3.043 1.00 0.00 C ATOM 4 O GLU A 1 13.962 2.439 3.859 1.00 0.00 O ATOM 5 CB GLU A 1 15.699 4.697 3.380 1.00 0.00 C ATOM 6 CG GLU A 1 16.481 5.488 2.344 1.00 0.00 C ATOM 7 CD GLU A 1 16.952 6.830 2.868 1.00 0.00 C ATOM 8 OE1 GLU A 1 16.352 7.331 3.842 1.00 0.00 O ATOM 9 OE2 GLU A 1 17.920 7.382 2.303 1.00 0.00 O ATOM 0 H1 GLU A 1 13.940 6.418 4.335 1.00 0.00 H new ATOM 0 H2 GLU A 1 12.523 5.504 4.131 1.00 0.00 H new ATOM 0 H3 GLU A 1 13.746 4.954 5.174 1.00 0.00 H new ATOM 0 HA GLU A 1 13.955 5.236 2.220 1.00 0.00 H new ATOM 0 HB2 GLU A 1 15.918 5.095 4.371 1.00 0.00 H new ATOM 0 HB3 GLU A 1 16.041 3.662 3.370 1.00 0.00 H new ATOM 0 HG2 GLU A 1 17.344 4.905 2.022 1.00 0.00 H new ATOM 0 HG3 GLU A 1 15.856 5.645 1.465 1.00 0.00 H new ATOM 18 N LEU A 2 12.814 3.069 2.029 1.00 0.00 N ATOM 19 CA LEU A 2 12.225 1.752 1.811 1.00 0.00 C ATOM 20 C LEU A 2 12.937 1.018 0.680 1.00 0.00 C ATOM 21 O LEU A 2 12.327 0.229 -0.042 1.00 0.00 O ATOM 22 CB LEU A 2 10.735 1.884 1.491 1.00 0.00 C ATOM 23 CG LEU A 2 9.886 2.502 2.603 1.00 0.00 C ATOM 24 CD1 LEU A 2 10.039 4.015 2.613 1.00 0.00 C ATOM 25 CD2 LEU A 2 8.425 2.114 2.435 1.00 0.00 C ATOM 0 H LEU A 2 12.537 3.773 1.345 1.00 0.00 H new ATOM 0 HA LEU A 2 12.343 1.172 2.726 1.00 0.00 H new ATOM 0 HB2 LEU A 2 10.624 2.489 0.591 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.340 0.895 1.260 1.00 0.00 H new ATOM 0 HG LEU A 2 10.237 2.115 3.560 1.00 0.00 H new ATOM 0 HD11 LEU A 2 9.428 4.437 3.411 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.084 4.274 2.781 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.715 4.420 1.654 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.835 2.562 3.235 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.062 2.472 1.472 1.00 0.00 H new ATOM 0 HD23 LEU A 2 8.329 1.029 2.478 1.00 0.00 H new ATOM 37 N LEU A 3 14.231 1.284 0.530 1.00 0.00 N ATOM 38 CA LEU A 3 15.026 0.648 -0.514 1.00 0.00 C ATOM 39 C LEU A 3 15.583 -0.688 -0.035 1.00 0.00 C ATOM 40 O LEU A 3 16.244 -0.762 1.001 1.00 0.00 O ATOM 41 CB LEU A 3 16.171 1.568 -0.943 1.00 0.00 C ATOM 42 CG LEU A 3 15.737 2.917 -1.519 1.00 0.00 C ATOM 43 CD1 LEU A 3 16.841 3.949 -1.350 1.00 0.00 C ATOM 44 CD2 LEU A 3 15.360 2.772 -2.985 1.00 0.00 C ATOM 0 H LEU A 3 14.751 1.935 1.118 1.00 0.00 H new ATOM 0 HA LEU A 3 14.377 0.464 -1.370 1.00 0.00 H new ATOM 0 HB2 LEU A 3 16.814 1.748 -0.082 1.00 0.00 H new ATOM 0 HB3 LEU A 3 16.774 1.049 -1.688 1.00 0.00 H new ATOM 0 HG LEU A 3 14.860 3.261 -0.971 1.00 0.00 H new ATOM 0 HD11 LEU A 3 16.515 4.902 -1.765 1.00 0.00 H new ATOM 0 HD12 LEU A 3 17.065 4.072 -0.290 1.00 0.00 H new ATOM 0 HD13 LEU A 3 17.736 3.613 -1.873 1.00 0.00 H new ATOM 0 HD21 LEU A 3 15.054 3.741 -3.379 1.00 0.00 H new ATOM 0 HD22 LEU A 3 16.219 2.407 -3.547 1.00 0.00 H new ATOM 0 HD23 LEU A 3 14.536 2.064 -3.081 1.00 0.00 H new ATOM 56 N GLU A 4 15.314 -1.743 -0.798 1.00 0.00 N ATOM 57 CA GLU A 4 15.789 -3.078 -0.453 1.00 0.00 C ATOM 58 C GLU A 4 17.249 -3.258 -0.857 1.00 0.00 C ATOM 59 O GLU A 4 17.986 -4.020 -0.232 1.00 0.00 O ATOM 60 CB GLU A 4 14.924 -4.141 -1.132 1.00 0.00 C ATOM 61 CG GLU A 4 13.687 -4.521 -0.334 1.00 0.00 C ATOM 62 CD GLU A 4 13.449 -6.018 -0.305 1.00 0.00 C ATOM 63 OE1 GLU A 4 14.433 -6.774 -0.165 1.00 0.00 O ATOM 64 OE2 GLU A 4 12.277 -6.435 -0.423 1.00 0.00 O ATOM 0 H GLU A 4 14.769 -1.699 -1.659 1.00 0.00 H new ATOM 0 HA GLU A 4 15.714 -3.195 0.628 1.00 0.00 H new ATOM 0 HB2 GLU A 4 14.616 -3.775 -2.111 1.00 0.00 H new ATOM 0 HB3 GLU A 4 15.526 -5.034 -1.300 1.00 0.00 H new ATOM 0 HG2 GLU A 4 13.791 -4.154 0.687 1.00 0.00 H new ATOM 0 HG3 GLU A 4 12.816 -4.027 -0.764 1.00 0.00 H new ATOM 71 N LEU A 5 17.659 -2.553 -1.908 1.00 0.00 N ATOM 72 CA LEU A 5 19.032 -2.637 -2.396 1.00 0.00 C ATOM 73 C LEU A 5 19.947 -1.642 -1.681 1.00 0.00 C ATOM 74 O LEU A 5 21.039 -1.340 -2.161 1.00 0.00 O ATOM 75 CB LEU A 5 19.074 -2.387 -3.900 1.00 0.00 C ATOM 76 CG LEU A 5 18.351 -1.121 -4.333 1.00 0.00 C ATOM 77 CD1 LEU A 5 19.317 -0.141 -4.984 1.00 0.00 C ATOM 78 CD2 LEU A 5 17.199 -1.448 -5.272 1.00 0.00 C ATOM 0 H LEU A 5 17.061 -1.918 -2.437 1.00 0.00 H new ATOM 0 HA LEU A 5 19.395 -3.643 -2.184 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.114 -2.327 -4.220 1.00 0.00 H new ATOM 0 HB3 LEU A 5 18.631 -3.241 -4.413 1.00 0.00 H new ATOM 0 HG LEU A 5 17.937 -0.648 -3.442 1.00 0.00 H new ATOM 0 HD11 LEU A 5 18.777 0.757 -5.285 1.00 0.00 H new ATOM 0 HD12 LEU A 5 20.098 0.127 -4.272 1.00 0.00 H new ATOM 0 HD13 LEU A 5 19.769 -0.604 -5.861 1.00 0.00 H new ATOM 0 HD21 LEU A 5 16.698 -0.526 -5.568 1.00 0.00 H new ATOM 0 HD22 LEU A 5 17.584 -1.952 -6.158 1.00 0.00 H new ATOM 0 HD23 LEU A 5 16.489 -2.100 -4.763 1.00 0.00 H new ATOM 90 N ASP A 6 19.500 -1.134 -0.535 1.00 0.00 N ATOM 91 CA ASP A 6 20.289 -0.176 0.233 1.00 0.00 C ATOM 92 C ASP A 6 21.409 -0.868 1.009 1.00 0.00 C ATOM 93 O ASP A 6 22.224 -0.209 1.654 1.00 0.00 O ATOM 94 CB ASP A 6 19.388 0.596 1.199 1.00 0.00 C ATOM 95 CG ASP A 6 18.720 -0.308 2.215 1.00 0.00 C ATOM 96 OD1 ASP A 6 18.588 -1.519 1.937 1.00 0.00 O ATOM 97 OD2 ASP A 6 18.328 0.194 3.290 1.00 0.00 O ATOM 0 H ASP A 6 18.599 -1.369 -0.119 1.00 0.00 H new ATOM 0 HA ASP A 6 20.745 0.519 -0.472 1.00 0.00 H new ATOM 0 HB2 ASP A 6 19.980 1.349 1.720 1.00 0.00 H new ATOM 0 HB3 ASP A 6 18.624 1.128 0.632 1.00 0.00 H new ATOM 102 N LYS A 7 21.446 -2.198 0.947 1.00 0.00 N ATOM 103 CA LYS A 7 22.466 -2.967 1.646 1.00 0.00 C ATOM 104 C LYS A 7 23.846 -2.763 1.028 1.00 0.00 C ATOM 105 O LYS A 7 24.860 -3.157 1.605 1.00 0.00 O ATOM 106 CB LYS A 7 22.104 -4.450 1.633 1.00 0.00 C ATOM 107 CG LYS A 7 22.801 -5.247 2.717 1.00 0.00 C ATOM 108 CD LYS A 7 22.431 -6.721 2.654 1.00 0.00 C ATOM 109 CE LYS A 7 22.826 -7.451 3.928 1.00 0.00 C ATOM 110 NZ LYS A 7 21.695 -8.242 4.488 1.00 0.00 N ATOM 0 H LYS A 7 20.780 -2.762 0.419 1.00 0.00 H new ATOM 0 HA LYS A 7 22.504 -2.610 2.675 1.00 0.00 H new ATOM 0 HB2 LYS A 7 21.026 -4.555 1.751 1.00 0.00 H new ATOM 0 HB3 LYS A 7 22.360 -4.871 0.661 1.00 0.00 H new ATOM 0 HG2 LYS A 7 23.880 -5.138 2.613 1.00 0.00 H new ATOM 0 HG3 LYS A 7 22.533 -4.845 3.694 1.00 0.00 H new ATOM 0 HD2 LYS A 7 21.357 -6.821 2.494 1.00 0.00 H new ATOM 0 HD3 LYS A 7 22.925 -7.185 1.800 1.00 0.00 H new ATOM 0 HE2 LYS A 7 23.666 -8.115 3.721 1.00 0.00 H new ATOM 0 HE3 LYS A 7 23.166 -6.729 4.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 22.005 -8.724 5.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 20.903 -7.606 4.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 21.387 -8.949 3.790 1.00 0.00 H new ATOM 124 N TRP A 8 23.878 -2.146 -0.144 1.00 0.00 N ATOM 125 CA TRP A 8 25.133 -1.888 -0.842 1.00 0.00 C ATOM 126 C TRP A 8 25.836 -0.649 -0.284 1.00 0.00 C ATOM 127 O TRP A 8 26.929 -0.296 -0.727 1.00 0.00 O ATOM 128 CB TRP A 8 24.879 -1.710 -2.340 1.00 0.00 C ATOM 129 CG TRP A 8 25.004 -2.984 -3.119 1.00 0.00 C ATOM 130 CD1 TRP A 8 24.709 -4.244 -2.683 1.00 0.00 C ATOM 131 CD2 TRP A 8 25.458 -3.122 -4.470 1.00 0.00 C ATOM 132 NE1 TRP A 8 24.952 -5.157 -3.680 1.00 0.00 N ATOM 133 CE2 TRP A 8 25.412 -4.493 -4.787 1.00 0.00 C ATOM 134 CE3 TRP A 8 25.898 -2.220 -5.443 1.00 0.00 C ATOM 135 CZ2 TRP A 8 25.790 -4.981 -6.036 1.00 0.00 C ATOM 136 CZ3 TRP A 8 26.273 -2.706 -6.681 1.00 0.00 C ATOM 137 CH2 TRP A 8 26.216 -4.076 -6.968 1.00 0.00 C ATOM 0 H TRP A 8 23.048 -1.813 -0.634 1.00 0.00 H new ATOM 0 HA TRP A 8 25.784 -2.748 -0.686 1.00 0.00 H new ATOM 0 HB2 TRP A 8 23.880 -1.300 -2.486 1.00 0.00 H new ATOM 0 HB3 TRP A 8 25.584 -0.979 -2.737 1.00 0.00 H new ATOM 0 HD1 TRP A 8 24.339 -4.487 -1.698 1.00 0.00 H new ATOM 0 HE1 TRP A 8 24.813 -6.165 -3.608 1.00 0.00 H new ATOM 0 HE3 TRP A 8 25.944 -1.162 -5.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 25.748 -6.037 -6.260 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 26.616 -2.018 -7.440 1.00 0.00 H new ATOM 0 HH2 TRP A 8 26.515 -4.424 -7.946 1.00 0.00 H new ATOM 148 N ALA A 9 25.206 0.008 0.688 1.00 0.00 N ATOM 149 CA ALA A 9 25.779 1.202 1.296 1.00 0.00 C ATOM 150 C ALA A 9 27.119 0.895 1.958 1.00 0.00 C ATOM 151 O ALA A 9 27.985 1.764 2.060 1.00 0.00 O ATOM 152 CB ALA A 9 24.811 1.793 2.310 1.00 0.00 C ATOM 0 H ALA A 9 24.301 -0.267 1.069 1.00 0.00 H new ATOM 0 HA ALA A 9 25.954 1.933 0.506 1.00 0.00 H new ATOM 0 HB1 ALA A 9 25.251 2.684 2.757 1.00 0.00 H new ATOM 0 HB2 ALA A 9 23.879 2.060 1.811 1.00 0.00 H new ATOM 0 HB3 ALA A 9 24.608 1.059 3.090 1.00 0.00 H new ATOM 158 N SER A 10 27.282 -0.345 2.409 1.00 0.00 N ATOM 159 CA SER A 10 28.518 -0.764 3.062 1.00 0.00 C ATOM 160 C SER A 10 29.670 -0.865 2.065 1.00 0.00 C ATOM 161 O SER A 10 30.829 -1.001 2.455 1.00 0.00 O ATOM 162 CB SER A 10 28.317 -2.107 3.766 1.00 0.00 C ATOM 163 OG SER A 10 29.011 -2.145 5.001 1.00 0.00 O ATOM 0 H SER A 10 26.575 -1.076 2.335 1.00 0.00 H new ATOM 0 HA SER A 10 28.776 -0.006 3.801 1.00 0.00 H new ATOM 0 HB2 SER A 10 27.254 -2.276 3.938 1.00 0.00 H new ATOM 0 HB3 SER A 10 28.668 -2.914 3.123 1.00 0.00 H new ATOM 0 HG SER A 10 28.865 -3.013 5.432 1.00 0.00 H new ATOM 169 N LEU A 11 29.346 -0.797 0.778 1.00 0.00 N ATOM 170 CA LEU A 11 30.358 -0.878 -0.270 1.00 0.00 C ATOM 171 C LEU A 11 30.942 0.497 -0.584 1.00 0.00 C ATOM 172 O LEU A 11 31.829 0.626 -1.428 1.00 0.00 O ATOM 173 CB LEU A 11 29.765 -1.493 -1.540 1.00 0.00 C ATOM 174 CG LEU A 11 28.723 -2.588 -1.305 1.00 0.00 C ATOM 175 CD1 LEU A 11 27.952 -2.875 -2.584 1.00 0.00 C ATOM 176 CD2 LEU A 11 29.389 -3.854 -0.786 1.00 0.00 C ATOM 0 H LEU A 11 28.392 -0.686 0.435 1.00 0.00 H new ATOM 0 HA LEU A 11 31.162 -1.517 0.095 1.00 0.00 H new ATOM 0 HB2 LEU A 11 29.308 -0.699 -2.130 1.00 0.00 H new ATOM 0 HB3 LEU A 11 30.577 -1.908 -2.138 1.00 0.00 H new ATOM 0 HG LEU A 11 28.018 -2.237 -0.552 1.00 0.00 H new ATOM 0 HD11 LEU A 11 27.215 -3.656 -2.397 1.00 0.00 H new ATOM 0 HD12 LEU A 11 27.444 -1.969 -2.914 1.00 0.00 H new ATOM 0 HD13 LEU A 11 28.643 -3.206 -3.359 1.00 0.00 H new ATOM 0 HD21 LEU A 11 28.633 -4.623 -0.624 1.00 0.00 H new ATOM 0 HD22 LEU A 11 30.116 -4.208 -1.517 1.00 0.00 H new ATOM 0 HD23 LEU A 11 29.895 -3.639 0.155 1.00 0.00 H new ATOM 188 N TRP A 12 30.441 1.521 0.098 1.00 0.00 N ATOM 189 CA TRP A 12 30.914 2.885 -0.111 1.00 0.00 C ATOM 190 C TRP A 12 31.248 3.553 1.219 1.00 0.00 C ATOM 191 O TRP A 12 31.107 4.767 1.367 1.00 0.00 O ATOM 192 CB TRP A 12 29.858 3.704 -0.856 1.00 0.00 C ATOM 193 CG TRP A 12 30.444 4.703 -1.807 1.00 0.00 C ATOM 194 CD1 TRP A 12 30.259 6.055 -1.791 1.00 0.00 C ATOM 195 CD2 TRP A 12 31.308 4.428 -2.915 1.00 0.00 C ATOM 196 NE1 TRP A 12 30.956 6.638 -2.821 1.00 0.00 N ATOM 197 CE2 TRP A 12 31.608 5.660 -3.526 1.00 0.00 C ATOM 198 CE3 TRP A 12 31.858 3.259 -3.450 1.00 0.00 C ATOM 199 CZ2 TRP A 12 32.433 5.756 -4.644 1.00 0.00 C ATOM 200 CZ3 TRP A 12 32.676 3.356 -4.560 1.00 0.00 C ATOM 201 CH2 TRP A 12 32.957 4.597 -5.146 1.00 0.00 C ATOM 0 H TRP A 12 29.707 1.433 0.801 1.00 0.00 H new ATOM 0 HA TRP A 12 31.821 2.841 -0.714 1.00 0.00 H new ATOM 0 HB2 TRP A 12 29.206 3.027 -1.408 1.00 0.00 H new ATOM 0 HB3 TRP A 12 29.235 4.226 -0.130 1.00 0.00 H new ATOM 0 HD1 TRP A 12 29.653 6.588 -1.073 1.00 0.00 H new ATOM 0 HE1 TRP A 12 30.984 7.636 -3.028 1.00 0.00 H new ATOM 0 HE3 TRP A 12 31.648 2.298 -3.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 32.651 6.711 -5.098 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 33.106 2.460 -4.983 1.00 0.00 H new ATOM 0 HH2 TRP A 12 33.601 4.639 -6.012 1.00 0.00 H new ATOM 212 N ASN A 13 31.693 2.754 2.182 1.00 0.00 N ATOM 213 CA ASN A 13 32.047 3.268 3.500 1.00 0.00 C ATOM 214 C ASN A 13 32.653 2.170 4.368 1.00 0.00 C ATOM 215 O ASN A 13 33.825 2.317 4.774 1.00 0.00 O ATOM 216 CB ASN A 13 30.815 3.859 4.188 1.00 0.00 C ATOM 217 CG ASN A 13 31.136 5.123 4.962 1.00 0.00 C ATOM 218 OD1 ASN A 13 30.387 6.099 4.916 1.00 0.00 O ATOM 219 ND2 ASN A 13 32.254 5.111 5.678 1.00 0.00 N ATOM 220 OXT ASN A 13 31.949 1.173 4.635 1.00 0.00 O ATOM 0 H ASN A 13 31.817 1.747 2.075 1.00 0.00 H new ATOM 0 HA ASN A 13 32.792 4.053 3.368 1.00 0.00 H new ATOM 0 HB2 ASN A 13 30.054 4.078 3.439 1.00 0.00 H new ATOM 0 HB3 ASN A 13 30.391 3.119 4.866 1.00 0.00 H new ATOM 0 HD21 ASN A 13 32.522 5.933 6.219 1.00 0.00 H new ATOM 0 HD22 ASN A 13 32.845 4.280 5.687 1.00 0.00 H new TER 227 ASN A 13 END