USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 177 hydrogens (2 hets) HEADER VIRAL PROTEIN 31-MAY-01 1JAV TITLE AVERAGE NMR SOLUTION STRUCTURE OF THE TRP-RICH PEPTIDE OF TITLE 2 HIV GP41 BOUND TO DPC MICELLES COMPND MOL_ID: 1; COMPND 2 MOLECULE: TRANSMEMBRANE GLYCOPROTEIN (GP41); COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: RESIDUES 665-683; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THIS PEPTIDE WAS CHEMICALLY SYNTHESIZED. SOURCE 4 THE SEQUENCE OF THE PEPTIDE IS NATURALLY FOUND IN HUMAN SOURCE 5 IMMUNODEFICIENCY VIRUS (HIV). KEYWDS AMPHIPATHIC ALPHA HELIX, VIRAL PROTEIN EXPDTA SOLUTION NMR AUTHOR D.J.SCHIBLI,R.C.MONTELARO,H.J.VOGEL REVDAT 2 24-FEB-09 1JAV 1 VERSN REVDAT 1 17-OCT-01 1JAV 0 JRNL AUTH D.J.SCHIBLI,R.C.MONTELARO,H.J.VOGEL JRNL TITL THE MEMBRANE-PROXIMAL TRYPTOPHAN-RICH REGION OF JRNL TITL 2 THE HIV GLYCOPROTEIN, GP41, FORMS A WELL-DEFINED JRNL TITL 3 HELIX IN DODECYLPHOSPHOCHOLINE MICELLES. JRNL REF BIOCHEMISTRY V. 40 9570 2001 JRNL REFN ISSN 0006-2960 JRNL PMID 11583156 JRNL DOI 10.1021/BI010640U REMARK 1 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : CNS 1.0 REMARK 3 AUTHORS : A.T.BRUNGER, P.D.ADAMS, G.M.CLORE, W.L.DELANO, REMARK 3 P.GROS, R.W.GROSSE-KUNSTLEVE, J.-S.JIANG, REMARK 3 J.KUSZEWSKI, M.NILGES, N.S.PANNU, R.J.READ, REMARK 3 L.M.RICE, T.SIMONSON, G.L.WARREN REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: STRUCTURES WERE INITIALLY GENERATED REMARK 3 USING CNS. AMBIGUOUS AND UNASSIGNED NOE CONSTRAINTS WERE THEN REMARK 3 USED IN CONJUCTION WITH MATRIX RELAXATION ANALYSIS USING THE REMARK 3 PROGRAM ARIA. REMARK 4 REMARK 4 1JAV COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 01-JUN-01. REMARK 100 THE RCSB ID CODE IS RCSB013567. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 310 REMARK 210 PH : 3.51 REMARK 210 IONIC STRENGTH : 200 MM DPC-D38 REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 1.6 MM SYNTHETIC GP41 REMARK 210 PEPTIDE, 200 MM PERDEUTERATED REMARK 210 DODECYLPHOSPHOCHOLINE; 1.6 MM REMARK 210 SYNTHETIC GP41 PEPTIDE, 200 MM REMARK 210 PERDEUTERATED REMARK 210 DODECYLPHOSPHOCHOLINE REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY, DQF-COSY, 2D TOCSY REMARK 210 SPECTROMETER FIELD STRENGTH : 500 MHZ, 800 MHZ REMARK 210 SPECTROMETER MODEL : AVANCE, INOVA REMARK 210 SPECTROMETER MANUFACTURER : BRUKER, VARIAN REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : XWINNMR 2.6, NMRPIPE 1.8, REMARK 210 NMRVIEW 4.1.3, CNS 1.0, ARIA REMARK 210 1.0 REMARK 210 METHOD USED : DISTANCE GEOMETRY, REMARK 210 SIMULATED ANNEALING, MOLECULAR REMARK 210 DYNAMICS, MATRIX RELAXATION 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 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 TRP A 2 4.98 -69.61 REMARK 500 ALA A 3 5.45 -68.08 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 NH2 A 20 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1JAU RELATED DB: PDB REMARK 900 ENSEMBLE OF 40 NMR DERIVED STRUCTURES FOR THIS DEPOSITION DBREF 1JAV A 1 19 UNP P04624 ENV_HV1H3 665 683 SEQRES 1 A 20 LYS TRP ALA SER LEU TRP ASN TRP PHE ASN ILE THR ASN SEQRES 2 A 20 TRP LEU TRP TYR ILE LYS NH2 HET NH2 A 20 3 HETNAM NH2 AMINO GROUP FORMUL 1 NH2 H2 N HELIX 1 1 LYS A 1 SER A 4 5 4 HELIX 2 2 LEU A 5 ASN A 10 1 6 HELIX 3 3 ASN A 10 LYS A 19 1 10 LINK C LYS A 19 N NH2 A 20 1555 1555 1.33 SITE *** AC1 2 ILE A 18 LYS A 19 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 LYS N :NH3+ 142:sc= 0.0104 (180deg=-0.262) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -2.68! C(o=-2.7!,f=-3.8!) USER MOD Single : A 10 ASN :FLIP amide:sc= 0.224 F(o=-2.9!,f=0.22) USER MOD Single : A 12 THR OG1 : rot 50:sc= 0.192 USER MOD Single : A 13 ASN : amide:sc= -0.916 X(o=-0.92,f=-0.44) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 16.254 -0.133 4.670 1.00 2.55 N ATOM 2 CA LYS A 1 16.325 0.688 3.433 1.00 2.29 C ATOM 3 C LYS A 1 14.956 1.261 3.075 1.00 2.01 C ATOM 4 O LYS A 1 14.027 1.219 3.882 1.00 2.04 O ATOM 5 CB LYS A 1 16.859 -0.190 2.298 1.00 2.24 C ATOM 6 CG LYS A 1 16.111 -1.504 2.137 1.00 2.41 C ATOM 7 CD LYS A 1 15.948 -1.878 0.672 1.00 2.38 C ATOM 8 CE LYS A 1 17.287 -2.191 0.021 1.00 2.67 C ATOM 9 NZ LYS A 1 17.585 -3.649 0.035 1.00 3.11 N ATOM 0 H1 LYS A 1 16.876 -0.961 4.573 1.00 2.55 H new ATOM 0 H2 LYS A 1 16.561 0.438 5.483 1.00 2.55 H new ATOM 0 H3 LYS A 1 15.275 -0.451 4.820 1.00 2.55 H new ATOM 0 HA LYS A 1 16.995 1.532 3.595 1.00 2.29 H new ATOM 0 HB2 LYS A 1 16.803 0.367 1.363 1.00 2.24 H new ATOM 0 HB3 LYS A 1 17.913 -0.402 2.480 1.00 2.24 H new ATOM 0 HG2 LYS A 1 16.649 -2.296 2.658 1.00 2.41 H new ATOM 0 HG3 LYS A 1 15.130 -1.425 2.604 1.00 2.41 H new ATOM 0 HD2 LYS A 1 15.291 -2.744 0.588 1.00 2.38 H new ATOM 0 HD3 LYS A 1 15.466 -1.059 0.138 1.00 2.38 H new ATOM 0 HE2 LYS A 1 17.283 -1.831 -1.008 1.00 2.67 H new ATOM 0 HE3 LYS A 1 18.079 -1.654 0.543 1.00 2.67 H new ATOM 0 HZ1 LYS A 1 18.506 -3.820 -0.418 1.00 3.11 H new ATOM 0 HZ2 LYS A 1 17.614 -3.988 1.018 1.00 3.11 H new ATOM 0 HZ3 LYS A 1 16.843 -4.160 -0.485 1.00 3.11 H new ATOM 25 N TRP A 2 14.837 1.803 1.865 1.00 1.84 N ATOM 26 CA TRP A 2 13.581 2.391 1.408 1.00 1.61 C ATOM 27 C TRP A 2 12.515 1.323 1.174 1.00 1.39 C ATOM 28 O TRP A 2 11.420 1.623 0.701 1.00 1.25 O ATOM 29 CB TRP A 2 13.804 3.191 0.121 1.00 1.68 C ATOM 30 CG TRP A 2 14.446 2.396 -0.977 1.00 1.74 C ATOM 31 CD1 TRP A 2 15.777 2.345 -1.281 1.00 1.94 C ATOM 32 CD2 TRP A 2 13.786 1.543 -1.921 1.00 1.66 C ATOM 33 NE1 TRP A 2 15.984 1.512 -2.354 1.00 1.98 N ATOM 34 CE2 TRP A 2 14.778 1.008 -2.765 1.00 1.81 C ATOM 35 CE3 TRP A 2 12.453 1.178 -2.135 1.00 1.54 C ATOM 36 CZ2 TRP A 2 14.479 0.130 -3.803 1.00 1.83 C ATOM 37 CZ3 TRP A 2 12.158 0.306 -3.165 1.00 1.59 C ATOM 38 CH2 TRP A 2 13.166 -0.210 -3.988 1.00 1.73 C ATOM 0 H TRP A 2 15.595 1.847 1.184 1.00 1.84 H new ATOM 0 HA TRP A 2 13.226 3.059 2.193 1.00 1.61 H new ATOM 0 HB2 TRP A 2 12.845 3.572 -0.231 1.00 1.68 H new ATOM 0 HB3 TRP A 2 14.428 4.056 0.344 1.00 1.68 H new ATOM 0 HD1 TRP A 2 16.553 2.881 -0.755 1.00 1.94 H new ATOM 0 HE1 TRP A 2 16.889 1.303 -2.776 1.00 1.98 H new ATOM 0 HE3 TRP A 2 11.668 1.571 -1.506 1.00 1.54 H new ATOM 0 HZ2 TRP A 2 15.255 -0.269 -4.440 1.00 1.83 H new ATOM 0 HZ3 TRP A 2 11.132 0.017 -3.338 1.00 1.59 H new ATOM 0 HH2 TRP A 2 12.903 -0.890 -4.785 1.00 1.73 H new ATOM 49 N ALA A 3 12.836 0.077 1.507 1.00 1.43 N ATOM 50 CA ALA A 3 11.900 -1.029 1.328 1.00 1.30 C ATOM 51 C ALA A 3 10.707 -0.917 2.276 1.00 1.14 C ATOM 52 O ALA A 3 9.869 -1.815 2.336 1.00 1.14 O ATOM 53 CB ALA A 3 12.612 -2.357 1.536 1.00 1.45 C ATOM 0 H ALA A 3 13.737 -0.193 1.902 1.00 1.43 H new ATOM 0 HA ALA A 3 11.519 -0.980 0.308 1.00 1.30 H new ATOM 0 HB1 ALA A 3 11.904 -3.175 1.400 1.00 1.45 H new ATOM 0 HB2 ALA A 3 13.421 -2.453 0.812 1.00 1.45 H new ATOM 0 HB3 ALA A 3 13.022 -2.396 2.545 1.00 1.45 H new ATOM 59 N SER A 4 10.636 0.187 3.016 1.00 1.09 N ATOM 60 CA SER A 4 9.545 0.403 3.958 1.00 1.01 C ATOM 61 C SER A 4 8.513 1.381 3.399 1.00 0.87 C ATOM 62 O SER A 4 7.895 2.139 4.148 1.00 0.91 O ATOM 63 CB SER A 4 10.089 0.928 5.288 1.00 1.20 C ATOM 64 OG SER A 4 10.855 2.105 5.098 1.00 1.81 O ATOM 0 H SER A 4 11.320 0.943 2.981 1.00 1.09 H new ATOM 0 HA SER A 4 9.053 -0.556 4.122 1.00 1.01 H new ATOM 0 HB2 SER A 4 9.261 1.135 5.966 1.00 1.20 H new ATOM 0 HB3 SER A 4 10.705 0.162 5.760 1.00 1.20 H new ATOM 0 HG SER A 4 11.189 2.421 5.963 1.00 1.81 H new ATOM 70 N LEU A 5 8.322 1.356 2.083 1.00 0.78 N ATOM 71 CA LEU A 5 7.356 2.240 1.441 1.00 0.68 C ATOM 72 C LEU A 5 6.430 1.460 0.511 1.00 0.57 C ATOM 73 O LEU A 5 5.403 1.975 0.071 1.00 0.59 O ATOM 74 CB LEU A 5 8.069 3.358 0.669 1.00 0.82 C ATOM 75 CG LEU A 5 8.887 2.910 -0.547 1.00 0.97 C ATOM 76 CD1 LEU A 5 8.022 2.887 -1.798 1.00 0.95 C ATOM 77 CD2 LEU A 5 10.084 3.827 -0.750 1.00 1.19 C ATOM 0 H LEU A 5 8.821 0.737 1.444 1.00 0.78 H new ATOM 0 HA LEU A 5 6.749 2.693 2.225 1.00 0.68 H new ATOM 0 HB2 LEU A 5 7.321 4.078 0.335 1.00 0.82 H new ATOM 0 HB3 LEU A 5 8.732 3.883 1.356 1.00 0.82 H new ATOM 0 HG LEU A 5 9.250 1.899 -0.360 1.00 0.97 H new ATOM 0 HD11 LEU A 5 8.622 2.566 -2.649 1.00 0.95 H new ATOM 0 HD12 LEU A 5 7.194 2.192 -1.655 1.00 0.95 H new ATOM 0 HD13 LEU A 5 7.629 3.886 -1.987 1.00 0.95 H new ATOM 0 HD21 LEU A 5 10.654 3.495 -1.618 1.00 1.19 H new ATOM 0 HD22 LEU A 5 9.737 4.847 -0.913 1.00 1.19 H new ATOM 0 HD23 LEU A 5 10.720 3.797 0.135 1.00 1.19 H new ATOM 89 N TRP A 6 6.796 0.215 0.217 1.00 0.59 N ATOM 90 CA TRP A 6 5.987 -0.625 -0.661 1.00 0.53 C ATOM 91 C TRP A 6 4.943 -1.401 0.138 1.00 0.40 C ATOM 92 O TRP A 6 3.856 -1.690 -0.362 1.00 0.38 O ATOM 93 CB TRP A 6 6.879 -1.588 -1.456 1.00 0.65 C ATOM 94 CG TRP A 6 7.203 -2.864 -0.732 1.00 0.67 C ATOM 95 CD1 TRP A 6 8.320 -3.123 0.008 1.00 0.74 C ATOM 96 CD2 TRP A 6 6.404 -4.053 -0.682 1.00 0.67 C ATOM 97 NE1 TRP A 6 8.263 -4.397 0.518 1.00 0.78 N ATOM 98 CE2 TRP A 6 7.097 -4.989 0.108 1.00 0.74 C ATOM 99 CE3 TRP A 6 5.168 -4.418 -1.227 1.00 0.66 C ATOM 100 CZ2 TRP A 6 6.597 -6.263 0.367 1.00 0.80 C ATOM 101 CZ3 TRP A 6 4.673 -5.683 -0.970 1.00 0.74 C ATOM 102 CH2 TRP A 6 5.386 -6.591 -0.178 1.00 0.80 C ATOM 0 H TRP A 6 7.642 -0.232 0.571 1.00 0.59 H new ATOM 0 HA TRP A 6 5.464 0.024 -1.364 1.00 0.53 H new ATOM 0 HB2 TRP A 6 6.384 -1.832 -2.396 1.00 0.65 H new ATOM 0 HB3 TRP A 6 7.810 -1.080 -1.708 1.00 0.65 H new ATOM 0 HD1 TRP A 6 9.131 -2.428 0.169 1.00 0.74 H new ATOM 0 HE1 TRP A 6 8.973 -4.832 1.107 1.00 0.78 H new ATOM 0 HE3 TRP A 6 4.610 -3.724 -1.838 1.00 0.66 H new ATOM 0 HZ2 TRP A 6 7.146 -6.966 0.976 1.00 0.80 H new ATOM 0 HZ3 TRP A 6 3.721 -5.976 -1.387 1.00 0.74 H new ATOM 0 HH2 TRP A 6 4.971 -7.571 0.007 1.00 0.80 H new ATOM 113 N ASN A 7 5.285 -1.744 1.378 1.00 0.37 N ATOM 114 CA ASN A 7 4.380 -2.495 2.245 1.00 0.34 C ATOM 115 C ASN A 7 3.037 -1.787 2.383 1.00 0.30 C ATOM 116 O ASN A 7 2.029 -2.411 2.707 1.00 0.49 O ATOM 117 CB ASN A 7 5.003 -2.704 3.629 1.00 0.43 C ATOM 118 CG ASN A 7 6.222 -1.834 3.861 1.00 0.99 C ATOM 119 OD1 ASN A 7 7.340 -2.333 3.988 1.00 1.76 O ATOM 120 ND2 ASN A 7 6.013 -0.525 3.917 1.00 1.18 N ATOM 0 H ASN A 7 6.182 -1.514 1.805 1.00 0.37 H new ATOM 0 HA ASN A 7 4.212 -3.468 1.782 1.00 0.34 H new ATOM 0 HB2 ASN A 7 4.257 -2.489 4.394 1.00 0.43 H new ATOM 0 HB3 ASN A 7 5.283 -3.751 3.742 1.00 0.43 H new ATOM 0 HD21 ASN A 7 6.796 0.110 4.071 1.00 1.18 H new ATOM 0 HD22 ASN A 7 5.069 -0.154 3.806 1.00 1.18 H new ATOM 127 N TRP A 8 3.034 -0.484 2.131 1.00 0.23 N ATOM 128 CA TRP A 8 1.817 0.314 2.223 1.00 0.19 C ATOM 129 C TRP A 8 1.378 0.788 0.838 1.00 0.14 C ATOM 130 O TRP A 8 0.201 1.065 0.612 1.00 0.14 O ATOM 131 CB TRP A 8 2.033 1.503 3.167 1.00 0.28 C ATOM 132 CG TRP A 8 2.321 2.792 2.466 1.00 0.27 C ATOM 133 CD1 TRP A 8 3.543 3.281 2.113 1.00 0.32 C ATOM 134 CD2 TRP A 8 1.362 3.758 2.034 1.00 0.27 C ATOM 135 NE1 TRP A 8 3.402 4.496 1.486 1.00 0.34 N ATOM 136 CE2 TRP A 8 2.069 4.810 1.426 1.00 0.31 C ATOM 137 CE3 TRP A 8 -0.030 3.829 2.104 1.00 0.29 C ATOM 138 CZ2 TRP A 8 1.427 5.923 0.889 1.00 0.34 C ATOM 139 CZ3 TRP A 8 -0.665 4.931 1.573 1.00 0.34 C ATOM 140 CH2 TRP A 8 0.062 5.967 0.971 1.00 0.35 C ATOM 0 H TRP A 8 3.863 0.044 1.860 1.00 0.23 H new ATOM 0 HA TRP A 8 1.021 -0.308 2.632 1.00 0.19 H new ATOM 0 HB2 TRP A 8 1.144 1.628 3.786 1.00 0.28 H new ATOM 0 HB3 TRP A 8 2.860 1.274 3.839 1.00 0.28 H new ATOM 0 HD1 TRP A 8 4.485 2.786 2.299 1.00 0.32 H new ATOM 0 HE1 TRP A 8 4.164 5.070 1.125 1.00 0.34 H new ATOM 0 HE3 TRP A 8 -0.599 3.035 2.566 1.00 0.29 H new ATOM 0 HZ2 TRP A 8 1.986 6.722 0.425 1.00 0.34 H new ATOM 0 HZ3 TRP A 8 -1.742 4.997 1.622 1.00 0.34 H new ATOM 0 HH2 TRP A 8 -0.466 6.817 0.564 1.00 0.35 H new ATOM 151 N PHE A 9 2.333 0.871 -0.084 1.00 0.14 N ATOM 152 CA PHE A 9 2.041 1.303 -1.446 1.00 0.14 C ATOM 153 C PHE A 9 1.117 0.308 -2.135 1.00 0.12 C ATOM 154 O PHE A 9 0.413 0.653 -3.084 1.00 0.17 O ATOM 155 CB PHE A 9 3.336 1.454 -2.246 1.00 0.23 C ATOM 156 CG PHE A 9 3.252 2.483 -3.338 1.00 0.46 C ATOM 157 CD1 PHE A 9 3.581 3.806 -3.090 1.00 0.72 C ATOM 158 CD2 PHE A 9 2.844 2.126 -4.612 1.00 0.97 C ATOM 159 CE1 PHE A 9 3.502 4.755 -4.093 1.00 0.91 C ATOM 160 CE2 PHE A 9 2.763 3.069 -5.619 1.00 1.23 C ATOM 161 CZ PHE A 9 3.100 4.390 -5.355 1.00 1.04 C ATOM 0 H PHE A 9 3.313 0.645 0.087 1.00 0.14 H new ATOM 0 HA PHE A 9 1.541 2.270 -1.399 1.00 0.14 H new ATOM 0 HB2 PHE A 9 4.144 1.723 -1.566 1.00 0.23 H new ATOM 0 HB3 PHE A 9 3.596 0.491 -2.685 1.00 0.23 H new ATOM 0 HD1 PHE A 9 3.903 4.100 -2.102 1.00 0.72 H new ATOM 0 HD2 PHE A 9 2.586 1.098 -4.821 1.00 0.97 H new ATOM 0 HE1 PHE A 9 3.756 5.784 -3.884 1.00 0.91 H new ATOM 0 HE2 PHE A 9 2.439 2.780 -6.608 1.00 1.23 H new ATOM 0 HZ PHE A 9 3.046 5.129 -6.140 1.00 1.04 H new ATOM 171 N ASN A 10 1.122 -0.927 -1.645 1.00 0.11 N ATOM 172 CA ASN A 10 0.278 -1.974 -2.206 1.00 0.14 C ATOM 173 C ASN A 10 -1.053 -2.039 -1.474 1.00 0.13 C ATOM 174 O ASN A 10 -2.007 -2.651 -1.950 1.00 0.25 O ATOM 175 CB ASN A 10 0.986 -3.329 -2.133 1.00 0.19 C ATOM 176 CG ASN A 10 1.146 -3.827 -0.708 1.00 0.73 C ATOM 177 OD1 ASN A 10 0.060 -4.323 -0.125 1.00 1.82 O flip ATOM 178 ND2 ASN A 10 2.236 -3.770 -0.137 1.00 0.64 N flip ATOM 0 H ASN A 10 1.701 -1.227 -0.861 1.00 0.11 H new ATOM 0 HA ASN A 10 0.088 -1.734 -3.252 1.00 0.14 H new ATOM 0 HB2 ASN A 10 0.421 -4.062 -2.709 1.00 0.19 H new ATOM 0 HB3 ASN A 10 1.968 -3.247 -2.598 1.00 0.19 H new ATOM 0 HD21 ASN A 10 3.046 -3.381 -0.621 1.00 0.64 H new ATOM 0 HD22 ASN A 10 2.329 -4.111 0.820 1.00 0.64 H new ATOM 185 N ILE A 11 -1.106 -1.397 -0.313 1.00 0.08 N ATOM 186 CA ILE A 11 -2.318 -1.373 0.494 1.00 0.11 C ATOM 187 C ILE A 11 -3.341 -0.406 -0.087 1.00 0.12 C ATOM 188 O ILE A 11 -4.544 -0.624 0.022 1.00 0.14 O ATOM 189 CB ILE A 11 -2.026 -0.979 1.954 1.00 0.14 C ATOM 190 CG1 ILE A 11 -0.891 -1.839 2.520 1.00 0.13 C ATOM 191 CG2 ILE A 11 -3.286 -1.121 2.799 1.00 0.20 C ATOM 192 CD1 ILE A 11 -0.617 -1.599 3.990 1.00 0.19 C ATOM 0 H ILE A 11 -0.321 -0.885 0.091 1.00 0.08 H new ATOM 0 HA ILE A 11 -2.723 -2.385 0.480 1.00 0.11 H new ATOM 0 HB ILE A 11 -1.710 0.064 1.982 1.00 0.14 H new ATOM 0 HG12 ILE A 11 -1.136 -2.891 2.373 1.00 0.13 H new ATOM 0 HG13 ILE A 11 0.019 -1.642 1.953 1.00 0.13 H new ATOM 0 HG21 ILE A 11 -3.067 -0.840 3.829 1.00 0.20 H new ATOM 0 HG22 ILE A 11 -4.065 -0.470 2.403 1.00 0.20 H new ATOM 0 HG23 ILE A 11 -3.629 -2.155 2.770 1.00 0.20 H new ATOM 0 HD11 ILE A 11 0.199 -2.243 4.318 1.00 0.19 H new ATOM 0 HD12 ILE A 11 -0.339 -0.556 4.143 1.00 0.19 H new ATOM 0 HD13 ILE A 11 -1.513 -1.825 4.569 1.00 0.19 H new ATOM 204 N THR A 12 -2.854 0.661 -0.712 1.00 0.11 N ATOM 205 CA THR A 12 -3.730 1.660 -1.316 1.00 0.12 C ATOM 206 C THR A 12 -4.551 1.059 -2.454 1.00 0.11 C ATOM 207 O THR A 12 -5.387 1.736 -3.052 1.00 0.12 O ATOM 208 CB THR A 12 -2.924 2.856 -1.857 1.00 0.15 C ATOM 209 OG1 THR A 12 -1.562 2.471 -2.074 1.00 0.18 O ATOM 210 CG2 THR A 12 -2.976 4.024 -0.885 1.00 0.22 C ATOM 0 H THR A 12 -1.858 0.857 -0.814 1.00 0.11 H new ATOM 0 HA THR A 12 -4.403 2.007 -0.532 1.00 0.12 H new ATOM 0 HB THR A 12 -3.368 3.168 -2.802 1.00 0.15 H new ATOM 0 HG1 THR A 12 -1.535 1.645 -2.601 1.00 0.18 H new ATOM 0 HG21 THR A 12 -2.400 4.858 -1.287 1.00 0.22 H new ATOM 0 HG22 THR A 12 -4.012 4.333 -0.743 1.00 0.22 H new ATOM 0 HG23 THR A 12 -2.554 3.720 0.073 1.00 0.22 H new ATOM 218 N ASN A 13 -4.305 -0.216 -2.751 1.00 0.11 N ATOM 219 CA ASN A 13 -5.020 -0.906 -3.819 1.00 0.11 C ATOM 220 C ASN A 13 -6.290 -1.579 -3.297 1.00 0.10 C ATOM 221 O ASN A 13 -7.354 -1.463 -3.904 1.00 0.14 O ATOM 222 CB ASN A 13 -4.113 -1.950 -4.474 1.00 0.13 C ATOM 223 CG ASN A 13 -2.823 -1.351 -4.999 1.00 0.45 C ATOM 224 OD1 ASN A 13 -2.818 -0.261 -5.572 1.00 1.07 O ATOM 225 ND2 ASN A 13 -1.717 -2.062 -4.806 1.00 0.79 N ATOM 0 H ASN A 13 -3.616 -0.791 -2.266 1.00 0.11 H new ATOM 0 HA ASN A 13 -5.310 -0.161 -4.560 1.00 0.11 H new ATOM 0 HB2 ASN A 13 -3.879 -2.730 -3.749 1.00 0.13 H new ATOM 0 HB3 ASN A 13 -4.648 -2.428 -5.294 1.00 0.13 H new ATOM 0 HD21 ASN A 13 -0.819 -1.709 -5.138 1.00 0.79 H new ATOM 0 HD22 ASN A 13 -1.766 -2.961 -4.326 1.00 0.79 H new ATOM 232 N TRP A 14 -6.174 -2.282 -2.172 1.00 0.07 N ATOM 233 CA TRP A 14 -7.321 -2.971 -1.580 1.00 0.06 C ATOM 234 C TRP A 14 -7.981 -2.115 -0.510 1.00 0.05 C ATOM 235 O TRP A 14 -9.206 -2.083 -0.401 1.00 0.06 O ATOM 236 CB TRP A 14 -6.916 -4.327 -0.989 1.00 0.08 C ATOM 237 CG TRP A 14 -5.555 -4.345 -0.363 1.00 0.08 C ATOM 238 CD1 TRP A 14 -4.356 -4.308 -1.011 1.00 0.10 C ATOM 239 CD2 TRP A 14 -5.252 -4.422 1.035 1.00 0.11 C ATOM 240 NE1 TRP A 14 -3.327 -4.347 -0.107 1.00 0.11 N ATOM 241 CE2 TRP A 14 -3.850 -4.420 1.159 1.00 0.12 C ATOM 242 CE3 TRP A 14 -6.030 -4.489 2.195 1.00 0.15 C ATOM 243 CZ2 TRP A 14 -3.211 -4.484 2.393 1.00 0.16 C ATOM 244 CZ3 TRP A 14 -5.394 -4.552 3.421 1.00 0.20 C ATOM 245 CH2 TRP A 14 -3.996 -4.548 3.511 1.00 0.20 C ATOM 0 H TRP A 14 -5.302 -2.390 -1.654 1.00 0.07 H new ATOM 0 HA TRP A 14 -8.040 -3.146 -2.381 1.00 0.06 H new ATOM 0 HB2 TRP A 14 -7.652 -4.618 -0.239 1.00 0.08 H new ATOM 0 HB3 TRP A 14 -6.950 -5.079 -1.778 1.00 0.08 H new ATOM 0 HD1 TRP A 14 -4.235 -4.255 -2.083 1.00 0.10 H new ATOM 0 HE1 TRP A 14 -2.334 -4.325 -0.338 1.00 0.11 H new ATOM 0 HE3 TRP A 14 -7.108 -4.491 2.134 1.00 0.15 H new ATOM 0 HZ2 TRP A 14 -2.133 -4.483 2.466 1.00 0.16 H new ATOM 0 HZ3 TRP A 14 -5.984 -4.605 4.324 1.00 0.20 H new ATOM 0 HH2 TRP A 14 -3.529 -4.596 4.483 1.00 0.20 H new ATOM 256 N LEU A 15 -7.169 -1.416 0.277 1.00 0.06 N ATOM 257 CA LEU A 15 -7.693 -0.554 1.327 1.00 0.08 C ATOM 258 C LEU A 15 -8.619 0.494 0.718 1.00 0.07 C ATOM 259 O LEU A 15 -9.642 0.849 1.303 1.00 0.10 O ATOM 260 CB LEU A 15 -6.549 0.105 2.109 1.00 0.10 C ATOM 261 CG LEU A 15 -6.215 1.547 1.719 1.00 0.11 C ATOM 262 CD1 LEU A 15 -7.104 2.524 2.470 1.00 0.14 C ATOM 263 CD2 LEU A 15 -4.749 1.847 1.993 1.00 0.14 C ATOM 0 H LEU A 15 -6.151 -1.430 0.207 1.00 0.06 H new ATOM 0 HA LEU A 15 -8.267 -1.158 2.030 1.00 0.08 H new ATOM 0 HB2 LEU A 15 -6.801 0.085 3.169 1.00 0.10 H new ATOM 0 HB3 LEU A 15 -5.652 -0.502 1.983 1.00 0.10 H new ATOM 0 HG LEU A 15 -6.399 1.664 0.651 1.00 0.11 H new ATOM 0 HD11 LEU A 15 -6.851 3.544 2.179 1.00 0.14 H new ATOM 0 HD12 LEU A 15 -8.148 2.326 2.228 1.00 0.14 H new ATOM 0 HD13 LEU A 15 -6.951 2.404 3.543 1.00 0.14 H new ATOM 0 HD21 LEU A 15 -4.529 2.876 1.710 1.00 0.14 H new ATOM 0 HD22 LEU A 15 -4.542 1.710 3.054 1.00 0.14 H new ATOM 0 HD23 LEU A 15 -4.124 1.169 1.411 1.00 0.14 H new ATOM 275 N TRP A 16 -8.261 0.967 -0.475 1.00 0.07 N ATOM 276 CA TRP A 16 -9.070 1.954 -1.179 1.00 0.08 C ATOM 277 C TRP A 16 -10.434 1.355 -1.493 1.00 0.09 C ATOM 278 O TRP A 16 -11.436 2.064 -1.590 1.00 0.16 O ATOM 279 CB TRP A 16 -8.376 2.390 -2.472 1.00 0.12 C ATOM 280 CG TRP A 16 -8.162 3.870 -2.567 1.00 0.16 C ATOM 281 CD1 TRP A 16 -8.633 4.703 -3.540 1.00 0.21 C ATOM 282 CD2 TRP A 16 -7.419 4.692 -1.659 1.00 0.18 C ATOM 283 NE1 TRP A 16 -8.233 5.993 -3.291 1.00 0.25 N ATOM 284 CE2 TRP A 16 -7.486 6.012 -2.141 1.00 0.24 C ATOM 285 CE3 TRP A 16 -6.705 4.440 -0.483 1.00 0.19 C ATOM 286 CZ2 TRP A 16 -6.868 7.076 -1.489 1.00 0.29 C ATOM 287 CZ3 TRP A 16 -6.092 5.496 0.163 1.00 0.24 C ATOM 288 CH2 TRP A 16 -6.177 6.799 -0.341 1.00 0.28 C ATOM 0 H TRP A 16 -7.417 0.682 -0.971 1.00 0.07 H new ATOM 0 HA TRP A 16 -9.196 2.832 -0.545 1.00 0.08 H new ATOM 0 HB2 TRP A 16 -7.412 1.886 -2.545 1.00 0.12 H new ATOM 0 HB3 TRP A 16 -8.972 2.062 -3.323 1.00 0.12 H new ATOM 0 HD1 TRP A 16 -9.233 4.393 -4.383 1.00 0.21 H new ATOM 0 HE1 TRP A 16 -8.455 6.805 -3.867 1.00 0.25 H new ATOM 0 HE3 TRP A 16 -6.634 3.438 -0.087 1.00 0.19 H new ATOM 0 HZ2 TRP A 16 -6.932 8.083 -1.875 1.00 0.29 H new ATOM 0 HZ3 TRP A 16 -5.538 5.313 1.072 1.00 0.24 H new ATOM 0 HH2 TRP A 16 -5.687 7.603 0.188 1.00 0.28 H new ATOM 299 N TYR A 17 -10.453 0.033 -1.633 1.00 0.08 N ATOM 300 CA TYR A 17 -11.678 -0.701 -1.916 1.00 0.13 C ATOM 301 C TYR A 17 -12.475 -0.896 -0.630 1.00 0.14 C ATOM 302 O TYR A 17 -13.705 -0.969 -0.648 1.00 0.22 O ATOM 303 CB TYR A 17 -11.335 -2.056 -2.557 1.00 0.17 C ATOM 304 CG TYR A 17 -12.249 -3.191 -2.145 1.00 0.21 C ATOM 305 CD1 TYR A 17 -13.486 -3.369 -2.752 1.00 0.26 C ATOM 306 CD2 TYR A 17 -11.871 -4.086 -1.150 1.00 0.24 C ATOM 307 CE1 TYR A 17 -14.320 -4.405 -2.379 1.00 0.33 C ATOM 308 CE2 TYR A 17 -12.700 -5.124 -0.773 1.00 0.30 C ATOM 309 CZ TYR A 17 -13.924 -5.280 -1.390 1.00 0.34 C ATOM 310 OH TYR A 17 -14.752 -6.313 -1.016 1.00 0.42 O ATOM 0 H TYR A 17 -9.624 -0.555 -1.554 1.00 0.08 H new ATOM 0 HA TYR A 17 -12.289 -0.132 -2.616 1.00 0.13 H new ATOM 0 HB2 TYR A 17 -11.372 -1.951 -3.641 1.00 0.17 H new ATOM 0 HB3 TYR A 17 -10.310 -2.318 -2.297 1.00 0.17 H new ATOM 0 HD1 TYR A 17 -13.800 -2.687 -3.528 1.00 0.26 H new ATOM 0 HD2 TYR A 17 -10.914 -3.967 -0.664 1.00 0.24 H new ATOM 0 HE1 TYR A 17 -15.279 -4.529 -2.860 1.00 0.33 H new ATOM 0 HE2 TYR A 17 -12.392 -5.811 0.001 1.00 0.30 H new ATOM 0 HH TYR A 17 -14.322 -6.837 -0.308 1.00 0.42 H new ATOM 320 N ILE A 18 -11.758 -0.973 0.488 1.00 0.12 N ATOM 321 CA ILE A 18 -12.381 -1.153 1.793 1.00 0.18 C ATOM 322 C ILE A 18 -13.104 0.117 2.231 1.00 0.25 C ATOM 323 O ILE A 18 -14.204 0.058 2.783 1.00 0.43 O ATOM 324 CB ILE A 18 -11.334 -1.533 2.861 1.00 0.16 C ATOM 325 CG1 ILE A 18 -10.592 -2.805 2.443 1.00 0.19 C ATOM 326 CG2 ILE A 18 -11.998 -1.722 4.219 1.00 0.22 C ATOM 327 CD1 ILE A 18 -9.323 -3.059 3.231 1.00 0.21 C ATOM 0 H ILE A 18 -10.740 -0.913 0.514 1.00 0.12 H new ATOM 0 HA ILE A 18 -13.103 -1.964 1.697 1.00 0.18 H new ATOM 0 HB ILE A 18 -10.612 -0.721 2.946 1.00 0.16 H new ATOM 0 HG12 ILE A 18 -11.259 -3.659 2.561 1.00 0.19 H new ATOM 0 HG13 ILE A 18 -10.344 -2.738 1.384 1.00 0.19 H new ATOM 0 HG21 ILE A 18 -11.244 -1.990 4.959 1.00 0.22 H new ATOM 0 HG22 ILE A 18 -12.486 -0.794 4.518 1.00 0.22 H new ATOM 0 HG23 ILE A 18 -12.740 -2.518 4.154 1.00 0.22 H new ATOM 0 HD11 ILE A 18 -8.853 -3.977 2.878 1.00 0.21 H new ATOM 0 HD12 ILE A 18 -8.636 -2.224 3.094 1.00 0.21 H new ATOM 0 HD13 ILE A 18 -9.566 -3.159 4.289 1.00 0.21 H new ATOM 339 N LYS A 19 -12.477 1.261 1.981 1.00 0.40 N ATOM 340 CA LYS A 19 -13.054 2.549 2.346 1.00 0.51 C ATOM 341 C LYS A 19 -14.184 2.932 1.396 1.00 0.56 C ATOM 342 O LYS A 19 -15.039 3.748 1.800 1.00 1.12 O ATOM 343 CB LYS A 19 -11.975 3.633 2.336 1.00 0.74 C ATOM 344 CG LYS A 19 -11.345 3.876 3.698 1.00 0.99 C ATOM 345 CD LYS A 19 -11.134 5.358 3.957 1.00 1.30 C ATOM 346 CE LYS A 19 -9.792 5.832 3.421 1.00 1.51 C ATOM 347 NZ LYS A 19 -8.846 6.183 4.522 1.00 2.28 N ATOM 0 H LYS A 19 -11.566 1.322 1.526 1.00 0.40 H new ATOM 0 HA LYS A 19 -13.466 2.462 3.351 1.00 0.51 H new ATOM 0 HB2 LYS A 19 -11.195 3.351 1.629 1.00 0.74 H new ATOM 0 HB3 LYS A 19 -12.411 4.565 1.975 1.00 0.74 H new ATOM 0 HG2 LYS A 19 -11.984 3.457 4.476 1.00 0.99 H new ATOM 0 HG3 LYS A 19 -10.389 3.356 3.756 1.00 0.99 H new ATOM 0 HD2 LYS A 19 -11.936 5.928 3.488 1.00 1.30 H new ATOM 0 HD3 LYS A 19 -11.188 5.553 5.028 1.00 1.30 H new ATOM 0 HE2 LYS A 19 -9.353 5.051 2.800 1.00 1.51 H new ATOM 0 HE3 LYS A 19 -9.943 6.701 2.781 1.00 1.51 H new ATOM 0 HZ1 LYS A 19 -7.943 6.501 4.116 1.00 2.28 H new ATOM 0 HZ2 LYS A 19 -9.254 6.946 5.100 1.00 2.28 H new ATOM 0 HZ3 LYS A 19 -8.682 5.347 5.118 1.00 2.28 H new HETATM 361 N NH2 A 20 -14.271 2.330 0.214 1.00 0.70 N TER 364 NH2 A 20 CONECT 341 361 CONECT 361 341 362 363 CONECT 362 361 CONECT 363 361 END