*HEADER DE NOVO PROTEIN 12-MAR-11 SMS21002 *TITLE SOLUTION NMR STRUCTURE OF TZ2C-BG *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: TRPZIP2C-BG; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 OTHER_DETAILS: SYNTHETIC PEPTIDE *KEYWDS TRPZIP, DE NOVO PROTEIN *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR D.MCELHENY, T.A.KEIDERLING # # INSTRUCTIONS # 1) Replace the @ - signs with appropriate values. # 2) Text comments concerning the assignments can be # supplied in the full deposition # 3) Feel free to add or delete rows to the table as needed # The row numbers ( *.ID values ) # will be re-assigned to sequential values by BMRB. # # # author residue sequence: AWAWEBGLWAWL # residue sequence for the table: AWAWEBGLWAWL # ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Details # # Entity Comp Atom Assign. Atom # Assembly index Comp Atom Atom isot. Val fig. of Ambig. #ID ID ID ID ID type num Val err merit code Occup. Details #------------------------------------------------------------------------------ # 1 . 1 ALA H H 1 6.81 @ . 1 . . 2 . 1 ALA HA H 1 4.00 @ . 1 . . 3 . 1 ALA HB H 1 1.14 @ . 1 . . 4 . 2 TRP H H 1 8.08 @ . 1 . . 5 . 2 TRP HA H 1 5.04 @ . 1 . . 6 . 2 TRP HB2 H 1 3.07 @ . 2 . . 7 . 2 TRP HB3 H 1 2.86 @ . 2 . . 8 . 2 TRP HD1 H 1 7.21 @ . 1 . . 9 . 2 TRP HE1 H 1 9.94 @ . 1 . . 10 . 2 TRP HE3 H 1 7.36 @ . 1 . . 11 . 2 TRP HZ2 H 1 @ @ . 1 . . 12 . 2 TRP HZ3 H 1 7.15 @ . 1 . . 13 . 2 TRP HH2 H 1 7.21 @ . 1 . . 14 . 3 ALA H H 1 9.64 @ . 1 . . 15 . 3 ALA HA H 1 4.94 @ . 1 . . 16 . 3 ALA HB H 1 1.41 @ . 1 . . 17 . 4 TRP H H 1 8.82 @ . 1 . . 18 . 4 TRP HA H 1 4.64 @ . 1 . . 19 . 4 TRP HB2 H 1 1.94 @ . 2 . . 20 . 4 TRP HB3 H 1 2.90 @ . 2 . . 21 . 4 TRP HD1 H 1 6.76 @ . 1 . . 22 . 4 TRP HE1 H 1 9.91 @ . 1 . . 23 . 4 TRP HE3 H 1 5.72 @ . 1 . . 24 . 4 TRP HZ2 H 1 7.20 @ . 1 . . 25 . 4 TRP HZ3 H 1 6.47 @ . 1 . . 26 . 4 TRP HH2 H 1 6.95 @ . 1 . . 27 . 5 GLU H H 1 8.77 @ . 1 . . 28 . 5 GLU HA H 1 4.31 @ . 1 . . 29 . 5 GLU HB2 H 1 1.73 @ . 2 . . 30 . 5 GLU HB3 H 1 1.78 @ . 2 . . 31 . 5 GLU HG2 H 1 2.03 @ . 2 . . 32 . 5 GLU HG3 H 1 2.06 @ . 2 . . 33 . 5 GLU HE2 H 1 @ @ . 1 . . 34 . 6 AIB H H 1 8.89 @ . 1 . . 35 . 6 AIB MB1 H 1 1.30 @ . 1 . . 36 . 6 AIB MB2 H 1 1.30 @ . 1 . . 37 . 7 GLY H H 1 7.47 @ . 1 . . 38 . 7 GLY HA2 H 1 3.77 @ . 2 . . 39 . 7 GLY HA3 H 1 3.13 @ . 2 . . 40 . 8 LYS H H 1 7.02 @ . 1 . . 41 . 8 LYS HA H 1 4.24 @ . 1 . . 42 . 8 LYS HB2 H 1 1.76 @ . 2 . . 43 . 8 LYS HB3 H 1 1.76 @ . 2 . . 44 . 8 LYS HG2 H 1 1.29 @ . 2 . . 45 . 8 LYS HG3 H 1 1.21 @ . 2 . . 46 . 8 LYS HD2 H 1 1.64 @ . 2 . . 47 . 8 LYS HD3 H 1 1.64 @ . 2 . . 48 . 8 LYS HE2 H 1 2.97 @ . 2 . . 49 . 8 LYS HE3 H 1 2.97 @ . 2 . . 50 . 8 LYS QZ H 1 @ @ . 1 . . 51 . 9 TRP H H 1 8.22 @ . 1 . . 52 . 9 TRP HA H 1 5.11 @ . 1 . . 53 . 9 TRP HB2 H 1 3.20 @ . 2 . . 54 . 9 TRP HB3 H 1 2.76 @ . 2 . . 55 . 9 TRP HD1 H 1 7.06 @ . 1 . . 56 . 9 TRP HE1 H 1 9.66 @ . 1 . . 57 . 9 TRP HE3 H 1 @ @ . 1 . . 58 . 9 TRP HZ2 H 1 7.11 @ . 1 . . 59 . 9 TRP HZ3 H 1 7.22 @ . 1 . . 60 . 9 TRP HH2 H 1 7.03 @ . 1 . . 61 . 10 ALA H H 1 9.81 @ . 1 . . 62 . 10 ALA HA H 1 5.00 @ . 1 . . 63 . 10 ALA HB H 1 1.43 @ . 1 . . 64 . 11 TRP H H 1 8.85 @ . 1 . . 65 . 11 TRP HA H 1 4.09 @ . 1 . . 66 . 11 TRP HB2 H 1 1.90 @ . 2 . . 67 . 11 TRP HB3 H 1 2.74 @ . 2 . . 68 . 11 TRP HD1 H 1 6.71 @ . 1 . . 69 . 11 TRP HE1 H 1 9.91 @ . 1 . . 70 . 11 TRP HE3 H 1 5.35 @ . 1 . . 71 . 11 TRP HZ2 H 1 7.21 @ . 1 . . 72 . 11 TRP HZ3 H 1 6.45 @ . 1 . . 73 . 11 TRP HH2 H 1 6.95 @ . 1 . . 74 . 12 LYS H H 1 8.13 @ . 1 . . 75 . 12 LYS HA H 1 4.18 @ . 1 . . 76 . 12 LYS HB2 H 1 1.45 @ . 2 . . 77 . 12 LYS HB3 H 1 1.45 @ . 2 . . 78 . 12 LYS HG2 H 1 1.24 @ . 2 . . 79 . 12 LYS HG3 H 1 1.24 @ . 2 . . 80 . 12 LYS HD2 H 1 1.62 @ . 2 . . 81 . 12 LYS HD3 H 1 1.62 @ . 2 . . 82 . 12 LYS HE2 H 1 @ @ . 2 . . 83 . 12 LYS HE3 H 1 @ @ . 2 . . 84 . 12 LYS QZ H 1 @ @ . 1 . . stop_ # The following table is used to define sets of ambiguous Atom-shift # assignments with ambiguity codes of 4 or 5 taken from the above list # of assigned chemical shifts. Each set of ambiguous chemical shift # assignments should be given a unique 'Set_ID'. As shown in the example # below, the 'Set_ID' is given in the first column of the table and the # 'Atom_chem_shift.ID' for the chemical shift assignment that is a # member of the set is given in the second column (should have an # ambiguity code of 4 or 5). In the example, the first set (Set_ID = 1) # has two members with Atom_chem_shift.IDs 158 and 171). Each set # indicates that the observed chemical shifts are related to the defined # atoms, but have not been assigned uniquely to a specific atom in the # set. loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID # # Set_ID Atom_chem_shift_ID @ @ @ @ # # ------------------------------------------ # Example: 1 158 # 1 171 # 2 234 # 2 257 stop_ # # INSTRUCTIONS # 1) Replace the @ - signs with appropriate values. # 2) Text comments concerning the assignments can be # supplied in the full deposition # 3) Feel free to add or delete rows to the table as needed # The row numbers ( *.ID values ) # will be re-assigned to sequential values by BMRB. # # # author residue sequence: AWAWEBGLWAWL # residue sequence for the table: AWAWEBGLWAWL # ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Details # # Entity Comp Atom Atom Entity Comp Atom Atom # Assembly index Comp Atom Atom isot. Ambig. Ass'y index Comp Atom Atom isot. Ambig. Val Val Val #ID code ID 1 ID 1 ID 1 ID 1 type 1 num 1 code 1 ID 2 ID 2 ID 2 ID 2 type 2 num 2 code 2 Val Min Max err Details #---------------------------------------------------------------------------------------------------------------------------------- # 1 3JHNHA . 1 ALA H H 1 1 . 1 ALA HA H 1 1 3.0 @ @ 0.2 . 2 3JHNHA . 2 TRP H H 1 1 . 2 TRP HA H 1 1 4.0 @ @ 0.2 . 3 3JHNHA . 3 ALA H H 1 1 . 3 ALA HA H 1 1 8.7 @ @ 0.2 . 4 3JHNHA . 4 TRP H H 1 1 . 4 TRP HA H 1 1 6.0 @ @ 0.2 . 5 3JHNHA . 5 GLU H H 1 1 . 5 GLU HA H 1 1 8.3 @ @ 0.2 . 6 3JHNHA . 6 AIB H H 1 1 . 6 AIB HA H 1 1 @ @ @ @ . 7 3JHNHA . 7 GLY H H 1 1 . 7 GLY HA H 1 1 @ @ @ @ . 8 3JHNHA . 8 LEU H H 1 1 . 8 LEU HA H 1 1 4.0 @ @ 0.2 . 9 3JHNHA . 9 TRP H H 1 1 . 9 TRP HA H 1 1 4.0 @ @ 0.2 . 10 3JHNHA . 10 ALA H H 1 1 . 10 ALA HA H 1 1 8.5 @ @ 0.2 . 11 3JHNHA . 11 TRP H H 1 1 . 11 TRP HA H 1 1 3.0 @ @ 0.2 . 12 3JHNHA . 12 LEU H H 1 1 . 12 LEU HA H 1 1 8.9 @ @ 0.2 . 4 TRP HE1 7 GLY H 4.87 #peak 10 #SUP 0.92 #QF 0.92 2 TRP HH2 10 ALA H 5.50 #peak 14 #SUP 0.40 #QF 0.40 4 TRP HE1 8 LYS H 5.50 #peak 16 #SUP 0.96 #QF 0.96 9 TRP HA 10 ALA H 2.67 #peak 25 #SUP 0.71 #QF 0.71 2 TRP HA 3 ALA H 2.67 #peak 28 #SUP 0.84 #QF 0.84 3 ALA H 9 TRP HA 4.13 #peak 29 #SUP 0.91 #QF 0.91 4 TRP HA 10 ALA H 4.31 #peak 30 #SUP 0.81 #QF 0.81 4 TRP HE1 7 GLY HA3 4.95 #peak 35 #SUP 0.87 #QF 0.87 4 TRP HE1 7 GLY HA2 4.07 #peak 38 #SUP 0.85 #QF 0.85 9 TRP HB3 10 ALA H 3.99 #peak 39 #SUP 0.83 #QF 0.83 2 TRP HB3 3 ALA H 3.78 #peak 42 #SUP 0.98 #QF 0.98 3 ALA H 12 LYS HG2 5.09 #peak 48 #SUP 0.75 #QF 0.75 10 ALA H 11 TRP H 4.97 #peak 49 #SUP 0.76 #QF 0.76 3 ALA H 4 TRP H 4.77 #peak 50 #SUP 0.88 #QF 0.88 5 GLU H 10 ALA H 4.96 #peak 51 #SUP 0.72 #QF 0.72 9 TRP H 10 ALA H 5.50 #peak 52 #SUP 0.81 #QF 0.81 3 ALA H 12 LYS H 4.96 #peak 53 #SUP 0.74 #QF 0.74 2 TRP H 3 ALA H 4.77 #peak 54 #SUP 0.80 #QF 0.80 11 TRP H 12 LYS H 4.71 #peak 55 #SUP 0.92 #QF 0.92 5 GLU H 7 GLY H 5.19 #peak 58 #SUP 0.64 #QF 0.64 6 ALA H 7 GLY H 3.72 #peak 59 #SUP 0.83 #QF 0.83 2 TRP HE3 11 TRP H 4.66 #peak 60 #SUP 0.71 #QF 0.71 4 TRP H 9 TRP HZ3 5.50 #peak 61 #SUP 0.91 #QF 0.91 5 GLU H 8 LYS H 3.50 #peak 65 #SUP 0.81 #QF 0.81 6 ALA H 8 LYS H 5.50 #peak 66 #SUP 0.95 #QF 0.95 4 TRP H 4 TRP HD1 5.36 #peak 68 #SUP 0.91 #QF 0.91 2 TRP H 2 TRP HE3 4.98 #peak 70 #SUP 0.58 #QF 0.58 2 TRP HE3 12 LYS H 5.45 #peak 71 #SUP 0.63 #QF 0.63 11 TRP HD1 12 LYS H 5.50 #peak 74 #SUP 0.81 #QF 0.81 1 ALA H 12 LYS H 3.54 #peak 76 #SUP 0.74 #QF 0.74 1 ALA H 2 TRP H 4.53 #peak 77 #SUP 0.62 #QF 0.62 2 TRP H 11 TRP HZ3 4.48 #peak 78 #SUP 0.80 #QF 0.80 4 TRP HZ3 9 TRP H 4.49 #peak 79 #SUP 0.70 #QF 0.70 4 TRP H 4 TRP HE3 4.97 #peak 82 #SUP 0.87 #QF 0.87 4 TRP HE3 5 GLU H 4.41 #peak 83 #SUP 0.86 #QF 0.86 11 TRP HE3 12 LYS H 4.27 #peak 84 #SUP 0.77 #QF 0.77 2 TRP HA 12 LYS H 3.76 #peak 86 #SUP 0.83 #QF 0.83 4 TRP H 9 TRP HA 5.00 #peak 89 #SUP 0.64 #QF 0.64 5 GLU H 9 TRP HA 3.88 #peak 90 #SUP 0.75 #QF 0.75 4 TRP HA 5 GLU H 2.63 #peak 94 #SUP 0.74 #QF 0.74 4 TRP H 4 TRP HA 2.86 #peak 95 #SUP 0.96 #QF 0.96 4 TRP HA 9 TRP H 5.50 #peak 98 #SUP 0.89 #QF 0.89 5 GLU HA 6 ALA H 2.73 #peak 103 #SUP 0.56 #QF 0.56 9 TRP H 9 TRP HB3 3.73 #peak 114 #SUP 0.96 #QF 0.96 11 TRP HB3 12 LYS H 4.45 #peak 116 #SUP 0.79 #QF 0.79 4 TRP HB2 5 GLU H 4.42 #peak 119 #SUP 0.60 #QF 0.60 6 ALA H 7 GLY HA2 5.50 #peak 120 #SUP 0.57 #QF 0.57 5 GLU HB2 6 ALA H 4.67 #peak 121 #SUP 0.94 #QF 0.94 5 GLU HB3 6 ALA H 4.67 #peak 122 #SUP 0.58 #QF 0.58 11 TRP H 11 TRP HB2 2.71 #peak 123 #SUP 0.83 #QF 0.83 4 TRP H 4 TRP HB3 2.83 #peak 124 #SUP 0.35 #QF 0.35 4 TRP HB3 5 GLU H 4.19 #peak 125 #SUP 0.40 #QF 0.40 5 GLU H 5 GLU HG3 5.04 #peak 126 #SUP 0.71 #QF 0.71 5 GLU H 5 GLU HB3 3.73 #peak 129 #SUP 0.50 #QF 0.50 10 ALA QB 11 TRP H 3.45 #peak 131 #SUP 0.44 #QF 0.44 3 ALA QB 5 GLU H 5.50 #peak 133 #SUP 0.67 #QF 0.27 5 GLU H 10 ALA QB 5.50 #peak 133 #SUP 0.67 #QF 0.27 11 TRP HB2 12 LYS H 4.42 #peak 136 #SUP 0.69 #QF 0.69 12 LYS H 12 LYS HB2 3.17 #peak 139 #SUP 0.79 #QF 0.79 12 LYS H 12 LYS HG2 3.33 #peak 140 #SUP 0.84 #QF 0.84 1 ALA QB 2 TRP H 3.25 #peak 141 #SUP 0.80 #QF 0.80 8 LYS HG2 9 TRP H 5.44 #peak 143 #SUP 0.81 #QF 0.81 2 TRP HE3 3 ALA QB 5.50 #peak 147 #SUP 0.57 #QF 0.43 2 TRP HE3 10 ALA QB 5.50 #peak 147 #SUP 0.57 #QF 0.43 1 ALA QB 11 TRP HZ2 4.92 #peak 149 #SUP 0.87 #QF 0.87 4 TRP HZ2 8 LYS HG2 5.50 #peak 150 #SUP 0.66 #QF 0.66 3 ALA QB 9 TRP HZ3 4.64 #peak 152 #SUP 0.40 #QF 0.40 2 TRP HZ3 10 ALA QB 5.14 #peak 154 #SUP 0.48 #QF 0.48 4 TRP HZ2 8 LYS HB2 5.50 #peak 157 #SUP 0.51 #QF 0.51 2 TRP HE3 11 TRP HB2 4.62 #peak 158 #SUP 0.50 #QF 0.50 2 TRP HE3 9 TRP HB3 3.12 #peak 159 #SUP 0.61 #QF 0.61 2 TRP HB3 2 TRP HE3 3.23 #peak 160 #SUP 0.63 #QF 0.63 7 GLY H 7 GLY HA2 2.92 #peak 161 #SUP 0.84 #QF 0.84 2 TRP HE3 9 TRP HB2 4.26 #peak 163 #SUP 0.63 #QF 0.63 9 TRP HB2 9 TRP HD1 3.19 #peak 166 #SUP 0.90 #QF 0.90 4 TRP HB2 9 TRP HZ2 4.38 #peak 169 #SUP 0.42 #QF 0.42 2 TRP HB2 2 TRP HD1 2.86 #peak 170 #SUP 0.74 #QF 0.74 4 TRP HZ2 7 GLY HA2 2.83 #peak 172 #SUP 0.58 #QF 0.58 2 TRP HZ3 9 TRP HB3 3.34 #peak 174 #SUP 0.95 #QF 0.95 9 TRP HB3 9 TRP HD1 3.81 #peak 177 #SUP 0.92 #QF 0.92 7 GLY HA2 8 LYS H 3.48 #peak 179 #SUP 0.96 #QF 0.96 4 TRP HH2 7 GLY HA2 4.11 #peak 182 #SUP 0.85 #QF 0.85 2 TRP HH2 11 TRP HB2 3.48 #peak 183 #SUP 0.56 #QF 0.56 2 TRP HZ3 11 TRP HB2 3.72 #peak 185 #SUP 0.88 #QF 0.88 8 LYS H 8 LYS HB2 3.91 #peak 189 #SUP 0.96 #QF 0.79 8 LYS H 8 LYS HG2 4.66 #peak 193 #SUP 0.91 #QF 0.91 1 ALA QB 11 TRP HH2 4.84 #peak 195 #SUP 0.88 #QF 0.88 4 TRP HH2 8 LYS HG3 5.39 #peak 196 #SUP 0.80 #QF 0.80 1 ALA H 12 LYS HD2 5.47 #peak 199 #SUP 0.73 #QF 0.73 1 ALA H 12 LYS HB2 4.31 #peak 200 #SUP 0.98 #QF 0.86 1 ALA H 1 ALA QB 3.33 #peak 201 #SUP 0.86 #QF 0.86 1 ALA H 12 LYS HG2 5.50 #peak 202 #SUP 0.99 #QF 0.91 1 ALA H 12 LYS HG3 5.50 #peak 202 #SUP 0.99 #QF 0.91 1 ALA QB 11 TRP HZ3 4.59 #peak 203 #SUP 0.86 #QF 0.86 4 TRP HB3 4 TRP HD1 3.40 #peak 207 #SUP 0.48 #QF 0.48 11 TRP HB2 11 TRP HD1 3.81 #peak 208 #SUP 0.88 #QF 0.88 11 TRP HB2 11 TRP HZ3 5.50 #peak 209 #SUP 0.65 #QF 0.65 2 TRP HB2 11 TRP HH2 5.50 #peak 213 #SUP 0.61 #QF 0.61 4 TRP HB2 4 TRP HD1 3.79 #peak 215 #SUP 0.91 #QF 0.91 4 TRP HD1 7 GLY HA2 5.50 #peak 217 #SUP 0.54 #QF 0.54 4 TRP HZ3 9 TRP HB2 4.83 #peak 218 #SUP 0.82 #QF 0.82 2 TRP HB2 11 TRP HZ3 5.34 #peak 219 #SUP 0.63 #QF 0.63 4 TRP HB2 4 TRP HZ3 5.50 #peak 220 #SUP 0.69 #QF 0.69 2 TRP HB3 11 TRP HZ3 5.50 #peak 221 #SUP 0.97 #QF 0.97 4 TRP HZ3 7 GLY HA2 5.50 #peak 222 #SUP 0.51 #QF 0.51 4 TRP HZ3 9 TRP HB3 5.50 #peak 223 #SUP 0.75 #QF 0.75 4 TRP HZ2 7 GLY HA3 3.81 #peak 224 #SUP 0.65 #QF 0.65 1 ALA HA 11 TRP HZ2 3.95 #peak 225 #SUP 0.88 #QF 0.88 2 TRP HH2 11 TRP HA 5.00 #peak 226 #SUP 0.75 #QF 0.75 2 TRP HZ3 11 TRP HA 4.54 #peak 227 #SUP 0.91 #QF 0.91 4 TRP HH2 7 GLY HA3 5.00 #peak 230 #SUP 0.36 #QF 0.36 1 ALA HA 11 TRP HH2 4.05 #peak 231 #SUP 0.93 #QF 0.93 4 TRP HH2 8 LYS HA 3.93 #peak 232 #SUP 0.91 #QF 0.91 8 LYS HA 9 TRP HD1 4.22 #peak 235 #SUP 0.95 #QF 0.95 4 TRP HZ2 8 LYS HA 4.23 #peak 237 #SUP 0.98 #QF 0.98 11 TRP HA 11 TRP HD1 4.45 #peak 241 #SUP 0.89 #QF 0.89 11 TRP HD1 12 LYS HA 5.14 #peak 242 #SUP 0.87 #QF 0.87 4 TRP HD1 5 GLU HA 5.38 #peak 244 #SUP 0.60 #QF 0.60 1 ALA HA 11 TRP HZ3 3.48 #peak 245 #SUP 0.98 #QF 0.98 4 TRP HZ3 8 LYS HA 3.45 #peak 247 #SUP 0.75 #QF 0.75 4 TRP HA 4 TRP HZ3 4.84 #peak 248 #SUP 0.88 #QF 0.88 4 TRP HA 4 TRP HD1 4.56 #peak 249 #SUP 0.98 #QF 0.98 4 TRP HA 8 LYS H 4.49 #peak 251 #SUP 0.94 #QF 0.94 4 TRP HA 9 TRP HZ2 5.50 #peak 253 #SUP 0.99 #QF 0.99 4 TRP HA 9 TRP HZ3 4.19 #peak 254 #SUP 0.92 #QF 0.92 2 TRP HA 2 TRP HZ3 4.58 #peak 258 #SUP 0.88 #QF 0.88 2 TRP HZ3 9 TRP HA 4.38 #peak 259 #SUP 0.84 #QF 0.84 8 LYS H 9 TRP HA 4.64 #peak 264 #SUP 0.68 #QF 0.68 9 TRP HA 9 TRP HD1 4.48 #peak 265 #SUP 0.88 #QF 0.88 2 TRP HD1 11 TRP HE3 3.89 #peak 266 #SUP 0.85 #QF 0.85 4 TRP HE3 9 TRP HZ3 4.59 #peak 267 #SUP 0.74 #QF 0.74 4 TRP HE3 9 TRP HZ2 4.62 #peak 268 #SUP 0.97 #QF 0.97 4 TRP HE3 9 TRP HD1 4.45 #peak 269 #SUP 0.87 #QF 0.87 4 TRP HE3 8 LYS H 5.04 #peak 270 #SUP 0.98 #QF 0.92 4 TRP HE3 9 TRP HH2 5.41 #peak 270 #SUP 0.98 #QF 0.92 4 TRP HZ3 9 TRP HA 4.89 #peak 274 #SUP 0.62 #QF 0.62 2 TRP HA 11 TRP HZ3 5.24 #peak 275 #SUP 0.97 #QF 0.97 4 TRP HZ3 9 TRP HD1 3.74 #peak 281 #SUP 0.68 #QF 0.68 2 TRP HD1 11 TRP HZ3 3.28 #peak 285 #SUP 0.95 #QF 0.95 7 GLY H 8 LYS H 3.35 #peak 292 #SUP 0.87 #QF 0.87 2 TRP H 2 TRP HD1 3.73 #peak 293 #SUP 0.79 #QF 0.79 9 TRP H 9 TRP HD1 3.83 #peak 294 #SUP 0.93 #QF 0.93 11 TRP H 11 TRP HD1 5.18 #peak 299 #SUP 0.96 #QF 0.96 4 TRP H 9 TRP HH2 3.98 #peak 301 #SUP 0.61 #QF 0.61 2 TRP HZ3 11 TRP H 3.63 #peak 303 #SUP 0.96 #QF 0.96 4 TRP H 9 TRP HZ2 5.50 #peak 304 #SUP 0.75 #QF 0.75 3 ALA H 9 TRP HZ3 3.91 #peak 305 #SUP 0.50 #QF 0.50 2 TRP HE1 11 TRP HZ3 3.91 #peak 315 #SUP 0.73 #QF 0.73 4 TRP HZ3 9 TRP HE1 4.35 #peak 316 #SUP 0.69 #QF 0.69 4 TRP HE3 9 TRP HA 4.73 #peak 325 #SUP 0.93 #QF 0.93 2 TRP HA 11 TRP HE3 3.80 #peak 326 #SUP 0.93 #QF 0.93 11 TRP HB2 11 TRP HE3 3.52 #peak 334 #SUP 0.81 #QF 0.81 2 TRP HB3 11 TRP HE3 5.50 #peak 337 #SUP 0.46 #QF 0.46 2 TRP HB2 11 TRP HE3 5.50 #peak 338 #SUP 0.56 #QF 0.56 2 TRP HZ3 11 TRP HE3 5.30 #peak 343 #SUP 0.91 #QF 0.91 9 TRP HA 9 TRP HZ3 5.50 #peak 344 #SUP 0.73 #QF 0.73 2 TRP H 11 TRP HE3 4.65 #peak 345 #SUP 0.68 #QF 0.68 4 TRP HE3 9 TRP H 5.50 #peak 346 #SUP 0.86 #QF 0.86 11 TRP H 11 TRP HE3 5.05 #peak 348 #SUP 0.88 #QF 0.88 3 ALA H 11 TRP HE3 5.50 #peak 349 #SUP 0.79 #QF 0.79 2 TRP HE1 11 TRP HE3 4.60 #peak 350 #SUP 0.69 #QF 0.69 4 TRP HE3 9 TRP HE1 5.50 #peak 352 #SUP 0.92 #QF 0.92 4 TRP HE3 10 ALA H 5.50 #peak 353 #SUP 0.75 #QF 0.75 3 ALA H 11 TRP HA 4.45 #peak 357 #SUP 0.97 #QF 0.97 10 ALA H 11 TRP HA 5.50 #peak 358 #SUP 0.81 #QF 0.81 8 LYS HA 9 TRP HE1 5.50 #peak 359 #SUP 0.80 #QF 0.80 8 LYS HA 9 TRP H 2.55 #peak 369 #SUP 0.94 #QF 0.94 11 TRP HA 12 LYS H 2.54 #peak 371 #SUP 0.89 #QF 0.89 5 GLU HA 7 GLY H 4.25 #peak 376 #SUP 0.44 #QF 0.44 2 TRP HE3 11 TRP HA 3.93 #peak 378 #SUP 0.65 #QF 0.65 5 GLU HA 8 LYS H 4.75 #peak 382 #SUP 0.45 #QF 0.45 4 TRP HA 9 TRP HH2 5.50 #peak 383 #SUP 0.89 #QF 0.84 1 ALA H 12 LYS HA 5.30 #peak 385 #SUP 0.68 #QF 0.68 1 ALA H 11 TRP HA 4.91 #peak 387 #SUP 0.88 #QF 0.88 11 TRP HA 11 TRP HZ3 4.98 #peak 389 #SUP 0.97 #QF 0.97 4 TRP HE3 8 LYS HA 4.87 #peak 396 #SUP 0.94 #QF 0.94 4 TRP HA 4 TRP HE3 3.58 #peak 398 #SUP 0.96 #QF 0.96 11 TRP HA 11 TRP HE3 3.08 #peak 399 #SUP 0.86 #QF 0.86 8 LYS HA 9 TRP HA 4.69 #peak 402 #SUP 0.95 #QF 0.95 4 TRP HA 9 TRP HA 3.33 #peak 405 #SUP 0.83 #QF 0.83 4 TRP HA 5 GLU HA 4.51 #peak 406 #SUP 0.57 #QF 0.57 7 GLY HA2 8 LYS HA 5.50 #peak 409 #SUP 0.84 #QF 0.84 8 LYS HA 9 TRP HB2 4.98 #peak 414 #SUP 0.99 #QF 0.99 2 TRP HB2 11 TRP HA 5.49 #peak 418 #SUP 0.65 #QF 0.65 2 TRP HB3 11 TRP HA 5.38 #peak 419 #SUP 1.00 4 TRP HA 9 TRP HB3 5.50 #peak 420 #SUP 0.46 #QF 0.46 11 TRP HA 11 TRP HB2 2.97 #peak 424 #SUP 0.88 #QF 0.88 12 LYS HA 12 LYS HD2 2.94 #peak 431 #SUP 0.50 #QF 0.26 12 LYS HA 12 LYS HD3 3.18 #peak 431 #SUP 0.50 #QF 0.26 12 LYS HA 12 LYS HB3 2.90 #peak 433 #SUP 0.53 #QF 0.53 10 ALA QB 11 TRP HA 4.72 #peak 434 #SUP 0.81 #QF 0.81 11 TRP HA 12 LYS HG2 4.42 #peak 435 #SUP 0.97 #QF 0.97 12 LYS HA 12 LYS HG2 3.34 #peak 436 #SUP 0.78 #QF 0.78 8 LYS HA 8 LYS HG3 3.75 #peak 437 #SUP 0.96 #QF 0.96 8 LYS HA 8 LYS HG2 3.99 #peak 438 #SUP 1.00 5 GLU HA 6 ALA QB 4.16 #peak 440 #SUP 0.45 #QF 0.45 1 ALA HA 2 TRP HB2 4.68 #peak 445 #SUP 0.72 #QF 0.72 2 TRP HA 11 TRP HA 2.96 #peak 450 #SUP 0.85 #QF 0.85 1 ALA HA 2 TRP HA 4.51 #peak 451 #SUP 0.97 #QF 0.97 1 ALA HA 11 TRP HE3 4.68 #peak 453 #SUP 0.87 #QF 0.87 1 ALA HA 2 TRP H 2.64 #peak 465 #SUP 0.79 #QF 0.79 3 ALA H 9 TRP HB3 5.31 #peak 474 #SUP 0.50 #QF 0.50 2 TRP HB3 10 ALA H 5.50 #peak 478 #SUP 0.50 #QF 0.50 2 TRP HB2 3 ALA H 4.24 #peak 479 #SUP 0.71 #QF 0.71 9 TRP HB2 9 TRP HE1 5.12 #peak 480 #SUP 0.71 #QF 0.71 9 TRP HB2 10 ALA H 4.27 #peak 481 #SUP 0.85 #QF 0.85 4 TRP HB2 4 TRP HE1 5.23 #peak 482 #SUP 0.77 #QF 0.77 4 TRP H 4 TRP HB2 2.87 #peak 483 #SUP 0.74 #QF 0.74 11 TRP H 11 TRP HB3 2.90 #peak 484 #SUP 0.77 #QF 0.77 9 TRP H 9 TRP HB2 3.02 #peak 485 #SUP 0.97 #QF 0.97 2 TRP H 2 TRP HB2 2.99 #peak 487 #SUP 0.63 #QF 0.63 2 TRP H 2 TRP HB3 3.59 #peak 488 #SUP 0.39 #QF 0.39 2 TRP HH2 9 TRP HB2 4.13 #peak 493 #SUP 0.90 #QF 0.90 2 TRP HZ3 9 TRP HB2 3.84 #peak 494 #SUP 0.66 #QF 0.66 11 TRP HB3 11 TRP HD1 3.34 #peak 499 #SUP 0.70 #QF 0.70 2 TRP HH2 9 TRP HB3 4.11 #peak 505 #SUP 0.43 #QF 0.43 2 TRP HB3 2 TRP HD1 3.66 #peak 509 #SUP 0.45 #QF 0.45 2 TRP HB3 9 TRP HZ3 4.06 #peak 510 #SUP 0.68 #QF 0.60 4 TRP HB2 4 TRP HE3 3.92 #peak 516 #SUP 0.83 #QF 0.83 11 TRP HB3 11 TRP HE3 4.20 #peak 517 #SUP 0.70 #QF 0.70 5 GLU HB3 10 ALA QB 4.11 #peak 556 #SUP 0.54 #QF 0.54 4 TRP HB3 9 TRP HH2 5.25 #peak 571 #SUP 0.42 #QF 0.42 5 GLU H 5 GLU HG2 5.04 #peak 576 #SUP 0.75 #QF 0.75 5 GLU H 5 GLU HB2 3.73 #peak 579 #SUP 0.80 #QF 0.80 8 LYS HB3 9 TRP H 3.60 #peak 580 #SUP 0.65 #QF 0.65 10 ALA H 10 ALA QB 3.09 #peak 581 #SUP 0.48 #QF 0.48 3 ALA H 3 ALA QB 3.09 #peak 582 #SUP 0.40 #QF 0.40 3 ALA QB 4 TRP H 3.31 #peak 584 #SUP 0.36 #QF 0.36 6 ALA HA 7 GLY H 3.12 #peak 591 #SUP 0.71 #QF 0.71 6 ALA QB 8 LYS H 3.96 #peak 601 #SUP 0.63 #QF 0.63 9 TRP HA 10 ALA QB 4.11 #peak 604 #SUP 0.54 #QF 0.54 3 ALA QB 4 TRP HA 4.79 #peak 605 #SUP 0.38 #QF 0.38 5 GLU HA 6 ALA HA 4.71 #peak 609 #SUP 0.61 #QF 0.28 12 LYS HB2 12 LYS HG3 2.49 #peak 622 #SUP 0.32 #QF 0.32 12 LYS HB3 12 LYS HD2 2.55 #peak 626 #SUP 0.85 #QF 0.85 5 GLU HB2 10 ALA QB 4.11 #peak 629 #SUP 0.46 #QF 0.46 3 ALA H 10 ALA H 3.48 #peak 632 #SUP 0.84 #QF 0.84 2 TRP HE3 3 ALA H 3.89 #peak 633 #SUP 0.59 #QF 0.59 2 TRP HE3 10 ALA H 3.90 #peak 634 #SUP 0.56 #QF 0.56 2 TRP HA 2 TRP HE3 3.22 #peak 639 #SUP 0.62 #QF 0.62 2 TRP HE3 9 TRP HA 4.33 #peak 640 #SUP 0.65 #QF 0.65 2 TRP HE3 11 TRP HE3 5.11 #peak 641 #SUP 0.58 #QF 0.58 5 GLU H 5 GLU QB 3.25 #peak 129 5 GLU HA 5 GLU QB 2.64 #peak 429 5 GLU HA 5 GLU QG 3.20 #peak 562 5 GLU QB 5 GLU QG 2.35 #peak 553 5 GLU QB 6 ALA H 4.03 #peak 122 5 GLU QB 10 ALA QB 3.36 #peak 629 5 GLU QG 6 ALA H 4.23 #peak 127 8 LYS HA 8 LYS QD 3.20 #peak 432 8 LYS HG3 8 LYS QD 2.46 #peak 627 8 LYS QD 9 TRP H 3.48 #peak 586 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ALA 1 H1 ALA 1 -0.120 1.238 -1.108 2 H2 ALA 1 H2 ALA 1 -0.394 -0.340 -1.398 3 H3 ALA 1 H3 ALA 1 0.473 0.126 -0.096 4 HA ALA 1 HA ALA 1 1.381 0.341 -2.872 5 HB1 ALA 1 HB1 ALA 1 3.571 0.905 -1.846 6 HB2 ALA 1 HB2 ALA 1 2.339 2.113 -1.417 7 HB3 ALA 1 HB3 ALA 1 2.849 0.887 -0.236 8 H TRP 2 H TRP 2 2.703 -1.308 -3.612 9 HA TRP 2 HA TRP 2 2.647 -3.848 -2.068 10 HB2 TRP 2 HB2 TRP 2 3.249 -3.087 -4.933 11 HB3 TRP 2 HB3 TRP 2 3.790 -4.634 -4.304 12 HD1 TRP 2 HD1 TRP 2 0.961 -3.403 -6.138 13 HE1 TRP 2 HE1 TRP 2 -1.015 -5.065 -6.035 14 HE3 TRP 2 HE3 TRP 2 2.465 -6.143 -2.127 15 HZ2 TRP 2 HZ2 TRP 2 -1.799 -7.325 -4.435 16 HZ3 TRP 2 HZ3 TRP 2 1.047 -8.065 -1.295 17 HH2 TRP 2 HH2 TRP 2 -1.003 -8.685 -2.471 18 H ALA 3 H ALA 3 4.458 -4.984 -1.412 19 HA ALA 3 HA ALA 3 7.146 -3.872 -2.077 20 HB1 ALA 3 HB1 ALA 3 6.230 -4.715 0.706 21 HB2 ALA 3 HB2 ALA 3 7.869 -4.218 0.249 22 HB3 ALA 3 HB3 ALA 3 6.545 -3.041 0.174 23 H TRP 4 H TRP 4 8.731 -5.400 -2.417 24 HA TRP 4 HA TRP 4 7.791 -8.244 -2.403 25 HB2 TRP 4 HB2 TRP 4 8.246 -7.270 -4.634 26 HB3 TRP 4 HB3 TRP 4 9.869 -6.842 -4.130 27 HD1 TRP 4 HD1 TRP 4 11.631 -8.535 -4.860 28 HE1 TRP 4 HE1 TRP 4 11.668 -10.920 -5.791 29 HE3 TRP 4 HE3 TRP 4 6.709 -9.712 -4.261 30 HZ2 TRP 4 HZ2 TRP 4 9.760 -12.978 -6.424 31 HZ3 TRP 4 HZ3 TRP 4 5.851 -11.951 -4.960 32 HH2 TRP 4 HH2 TRP 4 7.365 -13.560 -6.087 33 H GLU 5 H GLU 5 8.695 -9.542 -0.938 34 HA GLU 5 HA GLU 5 11.539 -9.216 -0.175 35 HB2 GLU 5 HB2 GLU 5 10.205 -7.688 1.329 36 HB3 GLU 5 HB3 GLU 5 9.318 -9.104 1.912 37 HG2 GLU 5 HG2 GLU 5 11.413 -10.067 2.793 38 HG3 GLU 5 HG3 GLU 5 12.346 -8.751 2.080 39 H AIB 6 H AIB 6 12.482 -11.113 0.509 40 HB11 AIB 6 HB11 AIB 6 13.458 -14.472 0.413 41 HB12 AIB 6 HB12 AIB 6 13.612 -13.015 -0.584 42 HB13 AIB 6 HB13 AIB 6 13.852 -12.900 1.162 43 HB21 AIB 6 HB21 AIB 6 11.615 -14.659 2.064 44 HB22 AIB 6 HB22 AIB 6 11.943 -13.051 2.729 45 HB23 AIB 6 HB23 AIB 6 10.321 -13.450 2.131 46 H GLY 7 H GLY 7 11.288 -12.340 -1.876 47 HA2 GLY 7 HA2 GLY 7 10.434 -13.309 -3.788 48 HA3 GLY 7 HA3 GLY 7 10.553 -14.894 -3.000 49 H LYS 8 H LYS 8 8.722 -12.285 -1.471 50 HA LYS 8 HA LYS 8 6.143 -13.342 -2.530 51 HB2 LYS 8 HB2 LYS 8 6.720 -14.405 -0.281 52 HB3 LYS 8 HB3 LYS 8 6.675 -12.788 0.416 53 HG2 LYS 8 HG2 LYS 8 4.305 -12.575 -0.379 54 HG3 LYS 8 HG3 LYS 8 4.374 -14.250 -0.947 55 HD2 LYS 8 HD2 LYS 8 4.639 -15.087 1.300 56 HD3 LYS 8 HD3 LYS 8 4.876 -13.473 1.972 57 HE2 LYS 8 HE2 LYS 8 2.338 -14.408 0.555 58 HE3 LYS 8 HE3 LYS 8 2.562 -14.483 2.308 59 HZ1 LYS 8 HZ1 LYS 8 2.785 -12.071 2.329 60 HZ2 LYS 8 HZ2 LYS 8 2.616 -11.975 0.709 61 HZ3 LYS 8 HZ3 LYS 8 1.366 -12.458 1.614 62 H TRP 9 H TRP 9 4.517 -11.818 -2.742 63 HA TRP 9 HA TRP 9 5.214 -8.970 -2.411 64 HB2 TRP 9 HB2 TRP 9 2.812 -10.460 -3.531 65 HB3 TRP 9 HB3 TRP 9 2.762 -8.754 -3.242 66 HD1 TRP 9 HD1 TRP 9 3.220 -10.890 -6.035 67 HE1 TRP 9 HE1 TRP 9 4.522 -9.797 -7.933 68 HE3 TRP 9 HE3 TRP 9 5.095 -6.851 -3.513 69 HZ2 TRP 9 HZ2 TRP 9 6.061 -7.395 -8.375 70 HZ3 TRP 9 HZ3 TRP 9 6.416 -5.109 -4.737 71 HH2 TRP 9 HH2 TRP 9 6.908 -5.380 -7.150 72 H ALA 10 H ALA 10 4.297 -7.554 -0.958 73 HA ALA 10 HA ALA 10 2.185 -8.523 0.884 74 HB1 ALA 10 HB1 ALA 10 4.835 -7.349 1.858 75 HB2 ALA 10 HB2 ALA 10 3.428 -7.712 2.862 76 HB3 ALA 10 HB3 ALA 10 4.319 -9.032 2.054 77 H TRP 11 H TRP 11 0.738 -6.948 1.377 78 HA TRP 11 HA TRP 11 1.179 -4.344 0.034 79 HB2 TRP 11 HB2 TRP 11 -0.788 -5.711 -0.633 80 HB3 TRP 11 HB3 TRP 11 -1.365 -5.690 1.038 81 HD1 TRP 11 HD1 TRP 11 -3.004 -3.863 1.646 82 HE1 TRP 11 HE1 TRP 11 -3.997 -1.823 0.466 83 HE3 TRP 11 HE3 TRP 11 0.125 -3.676 -2.399 84 HZ2 TRP 11 HZ2 TRP 11 -3.604 -0.396 -1.988 85 HZ3 TRP 11 HZ3 TRP 11 -0.283 -2.038 -4.226 86 HH2 TRP 11 HH2 TRP 11 -2.105 -0.372 -4.025 87 H LYS 12 H LYS 12 1.211 -2.420 1.086 88 HA LYS 12 HA LYS 12 0.492 -2.306 3.966 89 HB2 LYS 12 HB2 LYS 12 2.751 -1.403 4.533 90 HB3 LYS 12 HB3 LYS 12 2.735 -3.088 4.042 91 HG2 LYS 12 HG2 LYS 12 3.578 -2.479 1.809 92 HG3 LYS 12 HG3 LYS 12 3.536 -0.753 2.231 93 HD2 LYS 12 HD2 LYS 12 5.795 -1.548 2.388 94 HD3 LYS 12 HD3 LYS 12 5.222 -1.168 4.010 95 HE2 LYS 12 HE2 LYS 12 4.764 -3.613 4.405 96 HE3 LYS 12 HE3 LYS 12 5.312 -3.967 2.764 97 HZ1 LYS 12 HZ1 LYS 12 7.062 -4.324 4.443 98 HZ2 LYS 12 HZ2 LYS 12 7.529 -3.126 3.435 99 HZ3 LYS 12 HZ3 LYS 12 6.961 -2.773 4.924 100 HN1 NH2 13 HN1 NH2 13 0.659 0.037 4.816 101 HN2 NH2 13 HN2 NH2 13 0.452 1.335 3.653 Start of MODEL 2 1 H1 ALA 1 H1 ALA 1 0.477 0.178 0.068 2 H2 ALA 1 H2 ALA 1 0.021 1.267 -1.041 3 H3 ALA 1 H3 ALA 1 -0.351 -0.304 -1.230 4 HA ALA 1 HA ALA 1 1.324 0.325 -2.815 5 HB1 ALA 1 HB1 ALA 1 2.308 2.154 -1.462 6 HB2 ALA 1 HB2 ALA 1 2.985 0.968 -0.321 7 HB3 ALA 1 HB3 ALA 1 3.552 1.029 -1.999 8 H TRP 2 H TRP 2 2.742 -1.273 -3.582 9 HA TRP 2 HA TRP 2 2.681 -3.811 -2.054 10 HB2 TRP 2 HB2 TRP 2 3.281 -3.035 -4.919 11 HB3 TRP 2 HB3 TRP 2 3.859 -4.555 -4.307 12 HD1 TRP 2 HD1 TRP 2 1.042 -3.367 -6.163 13 HE1 TRP 2 HE1 TRP 2 -0.938 -5.007 -6.055 14 HE3 TRP 2 HE3 TRP 2 2.518 -6.120 -2.143 15 HZ2 TRP 2 HZ2 TRP 2 -1.722 -7.298 -4.488 16 HZ3 TRP 2 HZ3 TRP 2 1.132 -8.033 -1.335 17 HH2 TRP 2 HH2 TRP 2 -0.942 -8.650 -2.487 18 H ALA 3 H ALA 3 4.500 -4.973 -1.408 19 HA ALA 3 HA ALA 3 7.181 -3.872 -2.079 20 HB1 ALA 3 HB1 ALA 3 7.942 -4.235 0.240 21 HB2 ALA 3 HB2 ALA 3 6.633 -3.055 0.189 22 HB3 ALA 3 HB3 ALA 3 6.296 -4.716 0.720 23 H TRP 4 H TRP 4 8.674 -5.412 -2.590 24 HA TRP 4 HA TRP 4 7.744 -8.248 -2.503 25 HB2 TRP 4 HB2 TRP 4 8.307 -7.254 -4.707 26 HB3 TRP 4 HB3 TRP 4 9.924 -6.896 -4.161 27 HD1 TRP 4 HD1 TRP 4 11.636 -8.547 -4.960 28 HE1 TRP 4 HE1 TRP 4 11.664 -10.943 -5.904 29 HE3 TRP 4 HE3 TRP 4 6.722 -9.757 -4.207 30 HZ2 TRP 4 HZ2 TRP 4 9.753 -13.048 -6.388 31 HZ3 TRP 4 HZ3 TRP 4 5.852 -11.933 -4.924 32 HH2 TRP 4 HH2 TRP 4 7.349 -13.608 -6.040 33 H GLU 5 H GLU 5 8.490 -9.399 -0.845 34 HA GLU 5 HA GLU 5 11.275 -8.928 0.133 35 HB2 GLU 5 HB2 GLU 5 8.733 -9.043 1.821 36 HB3 GLU 5 HB3 GLU 5 10.381 -9.098 2.460 37 HG2 GLU 5 HG2 GLU 5 10.821 -6.846 1.487 38 HG3 GLU 5 HG3 GLU 5 9.166 -6.758 0.926 39 H AIB 6 H AIB 6 12.358 -10.769 0.592 40 HB11 AIB 6 HB11 AIB 6 13.922 -12.368 1.144 41 HB12 AIB 6 HB12 AIB 6 13.677 -13.994 0.499 42 HB13 AIB 6 HB13 AIB 6 13.636 -12.598 -0.599 43 HB21 AIB 6 HB21 AIB 6 10.489 -13.311 2.224 44 HB22 AIB 6 HB22 AIB 6 11.926 -14.356 2.137 45 HB23 AIB 6 HB23 AIB 6 12.059 -12.711 2.778 46 H GLY 7 H GLY 7 11.258 -12.103 -1.810 47 HA2 GLY 7 HA2 GLY 7 10.494 -13.217 -3.724 48 HA3 GLY 7 HA3 GLY 7 10.667 -14.762 -2.868 49 H LYS 8 H LYS 8 8.731 -12.193 -1.406 50 HA LYS 8 HA LYS 8 6.209 -13.300 -2.548 51 HB2 LYS 8 HB2 LYS 8 6.703 -14.439 -0.352 52 HB3 LYS 8 HB3 LYS 8 6.688 -12.856 0.426 53 HG2 LYS 8 HG2 LYS 8 4.305 -12.566 -0.341 54 HG3 LYS 8 HG3 LYS 8 4.363 -14.193 -1.013 55 HD2 LYS 8 HD2 LYS 8 4.646 -15.140 1.226 56 HD3 LYS 8 HD3 LYS 8 4.799 -13.526 1.946 57 HE2 LYS 8 HE2 LYS 8 2.359 -14.558 0.419 58 HE3 LYS 8 HE3 LYS 8 2.514 -14.617 2.189 59 HZ1 LYS 8 HZ1 LYS 8 2.562 -12.109 0.601 60 HZ2 LYS 8 HZ2 LYS 8 1.254 -12.651 1.411 61 HZ3 LYS 8 HZ3 LYS 8 2.620 -12.229 2.211 62 H TRP 9 H TRP 9 4.554 -11.826 -2.765 63 HA TRP 9 HA TRP 9 5.207 -8.980 -2.383 64 HB2 TRP 9 HB2 TRP 9 2.831 -10.498 -3.522 65 HB3 TRP 9 HB3 TRP 9 2.787 -8.759 -3.255 66 HD1 TRP 9 HD1 TRP 9 3.231 -10.918 -5.996 67 HE1 TRP 9 HE1 TRP 9 4.553 -9.854 -7.916 68 HE3 TRP 9 HE3 TRP 9 5.071 -6.872 -3.535 69 HZ2 TRP 9 HZ2 TRP 9 6.073 -7.408 -8.385 70 HZ3 TRP 9 HZ3 TRP 9 6.426 -5.140 -4.733 71 HH2 TRP 9 HH2 TRP 9 6.938 -5.424 -7.149 72 H ALA 10 H ALA 10 4.341 -7.612 -0.875 73 HA ALA 10 HA ALA 10 2.140 -8.583 0.863 74 HB1 ALA 10 HB1 ALA 10 4.785 -7.479 1.933 75 HB2 ALA 10 HB2 ALA 10 3.332 -7.837 2.902 76 HB3 ALA 10 HB3 ALA 10 4.188 -9.154 2.093 77 H TRP 11 H TRP 11 0.691 -6.967 1.351 78 HA TRP 11 HA TRP 11 1.179 -4.396 -0.033 79 HB2 TRP 11 HB2 TRP 11 -0.762 -5.726 -0.672 80 HB3 TRP 11 HB3 TRP 11 -1.368 -5.745 0.973 81 HD1 TRP 11 HD1 TRP 11 -3.043 -3.931 1.562 82 HE1 TRP 11 HE1 TRP 11 -4.035 -1.869 0.377 83 HE3 TRP 11 HE3 TRP 11 0.115 -3.729 -2.445 84 HZ2 TRP 11 HZ2 TRP 11 -3.521 -0.353 -2.025 85 HZ3 TRP 11 HZ3 TRP 11 -0.152 -1.961 -4.162 86 HH2 TRP 11 HH2 TRP 11 -1.995 -0.321 -3.993 87 H LYS 12 H LYS 12 1.353 -2.497 0.978 88 HA LYS 12 HA LYS 12 1.119 -2.509 3.966 89 HB2 LYS 12 HB2 LYS 12 2.949 -0.792 2.232 90 HB3 LYS 12 HB3 LYS 12 3.017 -0.985 3.991 91 HG2 LYS 12 HG2 LYS 12 3.718 -3.057 1.873 92 HG3 LYS 12 HG3 LYS 12 4.829 -2.115 2.833 93 HD2 LYS 12 HD2 LYS 12 4.026 -3.261 4.910 94 HD3 LYS 12 HD3 LYS 12 2.847 -4.158 3.953 95 HE2 LYS 12 HE2 LYS 12 4.662 -5.640 4.290 96 HE3 LYS 12 HE3 LYS 12 4.730 -5.135 2.610 97 HZ1 LYS 12 HZ1 LYS 12 6.926 -5.064 3.626 98 HZ2 LYS 12 HZ2 LYS 12 6.491 -3.522 3.292 99 HZ3 LYS 12 HZ3 LYS 12 6.416 -4.083 4.826 100 HN1 NH2 13 HN1 NH2 13 -0.643 0.561 4.172 101 HN2 NH2 13 HN2 NH2 13 0.208 -0.697 5.040 Start of MODEL 3 1 H1 ALA 1 H1 ALA 1 -0.085 1.334 -1.050 2 H2 ALA 1 H2 ALA 1 -0.364 -0.257 -1.242 3 H3 ALA 1 H3 ALA 1 0.600 0.269 -0.038 4 HA ALA 1 HA ALA 1 1.258 0.339 -2.896 5 HB1 ALA 1 HB1 ALA 1 3.527 1.031 -2.121 6 HB2 ALA 1 HB2 ALA 1 2.297 2.197 -1.612 7 HB3 ALA 1 HB3 ALA 1 2.960 1.029 -0.447 8 H TRP 2 H TRP 2 2.702 -1.272 -3.619 9 HA TRP 2 HA TRP 2 2.638 -3.768 -2.027 10 HB2 TRP 2 HB2 TRP 2 3.243 -3.061 -4.913 11 HB3 TRP 2 HB3 TRP 2 3.789 -4.586 -4.245 12 HD1 TRP 2 HD1 TRP 2 0.949 -3.341 -6.085 13 HE1 TRP 2 HE1 TRP 2 -1.006 -5.007 -5.982 14 HE3 TRP 2 HE3 TRP 2 2.505 -6.091 -2.131 15 HZ2 TRP 2 HZ2 TRP 2 -1.794 -7.295 -4.347 16 HZ3 TRP 2 HZ3 TRP 2 1.135 -8.044 -1.294 17 HH2 TRP 2 HH2 TRP 2 -0.966 -8.651 -2.408 18 H ALA 3 H ALA 3 4.497 -4.961 -1.462 19 HA ALA 3 HA ALA 3 7.139 -3.839 -2.200 20 HB1 ALA 3 HB1 ALA 3 6.619 -2.954 0.067 21 HB2 ALA 3 HB2 ALA 3 6.401 -4.620 0.648 22 HB3 ALA 3 HB3 ALA 3 7.993 -4.076 0.089 23 H TRP 4 H TRP 4 8.714 -5.399 -2.519 24 HA TRP 4 HA TRP 4 7.741 -8.224 -2.429 25 HB2 TRP 4 HB2 TRP 4 8.334 -7.336 -4.662 26 HB3 TRP 4 HB3 TRP 4 9.938 -6.929 -4.088 27 HD1 TRP 4 HD1 TRP 4 11.705 -8.633 -4.664 28 HE1 TRP 4 HE1 TRP 4 11.769 -11.025 -5.571 29 HE3 TRP 4 HE3 TRP 4 6.727 -9.761 -4.306 30 HZ2 TRP 4 HZ2 TRP 4 9.875 -13.097 -6.232 31 HZ3 TRP 4 HZ3 TRP 4 5.890 -11.975 -5.048 32 HH2 TRP 4 HH2 TRP 4 7.435 -13.642 -6.005 33 H GLU 5 H GLU 5 8.566 -9.502 -0.877 34 HA GLU 5 HA GLU 5 11.349 -9.107 0.061 35 HB2 GLU 5 HB2 GLU 5 10.568 -9.045 2.440 36 HB3 GLU 5 HB3 GLU 5 10.152 -7.622 1.514 37 HG2 GLU 5 HG2 GLU 5 7.810 -8.393 1.274 38 HG3 GLU 5 HG3 GLU 5 8.200 -9.845 2.197 39 H AIB 6 H AIB 6 12.296 -10.964 0.764 40 HB11 AIB 6 HB11 AIB 6 13.733 -12.693 1.436 41 HB12 AIB 6 HB12 AIB 6 13.417 -14.293 0.737 42 HB13 AIB 6 HB13 AIB 6 13.529 -12.872 -0.312 43 HB21 AIB 6 HB21 AIB 6 10.201 -13.342 2.365 44 HB22 AIB 6 HB22 AIB 6 11.542 -14.502 2.362 45 HB23 AIB 6 HB23 AIB 6 11.788 -12.854 2.975 46 H GLY 7 H GLY 7 11.173 -12.270 -1.635 47 HA2 GLY 7 HA2 GLY 7 10.506 -13.371 -3.573 48 HA3 GLY 7 HA3 GLY 7 10.570 -14.910 -2.697 49 H LYS 8 H LYS 8 8.646 -12.396 -1.233 50 HA LYS 8 HA LYS 8 6.142 -13.364 -2.557 51 HB2 LYS 8 HB2 LYS 8 6.638 -13.067 0.440 52 HB3 LYS 8 HB3 LYS 8 5.043 -13.003 -0.265 53 HG2 LYS 8 HG2 LYS 8 5.108 -15.148 0.432 54 HG3 LYS 8 HG3 LYS 8 5.448 -15.288 -1.281 55 HD2 LYS 8 HD2 LYS 8 6.827 -16.820 -0.035 56 HD3 LYS 8 HD3 LYS 8 7.894 -15.600 -0.721 57 HE2 LYS 8 HE2 LYS 8 7.900 -14.401 1.467 58 HE3 LYS 8 HE3 LYS 8 6.841 -15.658 2.138 59 HZ1 LYS 8 HZ1 LYS 8 9.572 -16.077 1.098 60 HZ2 LYS 8 HZ2 LYS 8 9.135 -16.122 2.674 61 HZ3 LYS 8 HZ3 LYS 8 8.600 -17.278 1.661 62 H TRP 9 H TRP 9 4.488 -11.824 -2.744 63 HA TRP 9 HA TRP 9 5.267 -8.980 -2.419 64 HB2 TRP 9 HB2 TRP 9 2.822 -10.392 -3.549 65 HB3 TRP 9 HB3 TRP 9 2.848 -8.671 -3.278 66 HD1 TRP 9 HD1 TRP 9 3.282 -10.895 -6.034 67 HE1 TRP 9 HE1 TRP 9 4.603 -9.817 -7.960 68 HE3 TRP 9 HE3 TRP 9 5.117 -6.802 -3.586 69 HZ2 TRP 9 HZ2 TRP 9 6.209 -7.442 -8.395 70 HZ3 TRP 9 HZ3 TRP 9 6.489 -5.119 -4.788 71 HH2 TRP 9 HH2 TRP 9 7.057 -5.447 -7.192 72 H ALA 10 H ALA 10 4.356 -7.555 -0.946 73 HA ALA 10 HA ALA 10 2.274 -8.554 0.917 74 HB1 ALA 10 HB1 ALA 10 4.946 -7.359 1.772 75 HB2 ALA 10 HB2 ALA 10 3.594 -7.718 2.873 76 HB3 ALA 10 HB3 ALA 10 4.438 -9.026 2.024 77 H TRP 11 H TRP 11 0.744 -7.053 1.283 78 HA TRP 11 HA TRP 11 1.161 -4.433 0.002 79 HB2 TRP 11 HB2 TRP 11 -0.818 -5.798 -0.589 80 HB3 TRP 11 HB3 TRP 11 -1.336 -5.824 1.087 81 HD1 TRP 11 HD1 TRP 11 -3.088 -4.019 1.677 82 HE1 TRP 11 HE1 TRP 11 -4.084 -1.958 0.556 83 HE3 TRP 11 HE3 TRP 11 0.074 -3.706 -2.313 84 HZ2 TRP 11 HZ2 TRP 11 -3.629 -0.407 -1.834 85 HZ3 TRP 11 HZ3 TRP 11 -0.251 -1.962 -4.039 86 HH2 TRP 11 HH2 TRP 11 -2.060 -0.291 -3.816 87 H LYS 12 H LYS 12 1.326 -2.536 1.034 88 HA LYS 12 HA LYS 12 1.421 -2.653 4.001 89 HB2 LYS 12 HB2 LYS 12 2.600 -0.576 2.095 90 HB3 LYS 12 HB3 LYS 12 2.943 -0.728 3.810 91 HG2 LYS 12 HG2 LYS 12 3.684 -2.738 1.656 92 HG3 LYS 12 HG3 LYS 12 4.775 -1.596 2.437 93 HD2 LYS 12 HD2 LYS 12 4.487 -2.736 4.592 94 HD3 LYS 12 HD3 LYS 12 3.316 -3.863 3.871 95 HE2 LYS 12 HE2 LYS 12 5.015 -4.704 2.329 96 HE3 LYS 12 HE3 LYS 12 6.186 -3.517 2.911 97 HZ1 LYS 12 HZ1 LYS 12 6.500 -5.705 3.901 98 HZ2 LYS 12 HZ2 LYS 12 6.142 -4.637 5.073 99 HZ3 LYS 12 HZ3 LYS 12 5.013 -5.699 4.559 100 HN1 NH2 13 HN1 NH2 13 -0.992 -1.811 1.934 101 HN2 NH2 13 HN2 NH2 13 -1.615 -0.372 2.721 Start of MODEL 4 1 H1 ALA 1 H1 ALA 1 0.552 0.141 0.187 2 H2 ALA 1 H2 ALA 1 0.110 1.274 -0.899 3 H3 ALA 1 H3 ALA 1 -0.246 -0.300 -1.151 4 HA ALA 1 HA ALA 1 1.432 0.378 -2.672 5 HB1 ALA 1 HB1 ALA 1 2.434 2.156 -1.283 6 HB2 ALA 1 HB2 ALA 1 3.029 0.947 -0.122 7 HB3 ALA 1 HB3 ALA 1 3.665 0.973 -1.777 8 H TRP 2 H TRP 2 2.784 -1.213 -3.497 9 HA TRP 2 HA TRP 2 2.714 -3.772 -2.037 10 HB2 TRP 2 HB2 TRP 2 3.322 -2.908 -4.875 11 HB3 TRP 2 HB3 TRP 2 3.929 -4.445 -4.301 12 HD1 TRP 2 HD1 TRP 2 1.135 -3.233 -6.166 13 HE1 TRP 2 HE1 TRP 2 -0.820 -4.902 -6.154 14 HE3 TRP 2 HE3 TRP 2 2.555 -6.079 -2.193 15 HZ2 TRP 2 HZ2 TRP 2 -1.680 -7.200 -4.562 16 HZ3 TRP 2 HZ3 TRP 2 1.134 -7.964 -1.396 17 HH2 TRP 2 HH2 TRP 2 -0.947 -8.563 -2.586 18 H ALA 3 H ALA 3 4.509 -4.968 -1.414 19 HA ALA 3 HA ALA 3 7.196 -3.881 -2.046 20 HB1 ALA 3 HB1 ALA 3 6.678 -3.132 0.270 21 HB2 ALA 3 HB2 ALA 3 6.295 -4.809 0.714 22 HB3 ALA 3 HB3 ALA 3 7.956 -4.348 0.280 23 H TRP 4 H TRP 4 8.649 -5.424 -2.630 24 HA TRP 4 HA TRP 4 7.732 -8.276 -2.557 25 HB2 TRP 4 HB2 TRP 4 8.206 -7.297 -4.764 26 HB3 TRP 4 HB3 TRP 4 9.836 -6.880 -4.264 27 HD1 TRP 4 HD1 TRP 4 11.555 -8.578 -5.117 28 HE1 TRP 4 HE1 TRP 4 11.541 -10.948 -6.076 29 HE3 TRP 4 HE3 TRP 4 6.660 -9.782 -4.262 30 HZ2 TRP 4 HZ2 TRP 4 9.692 -13.064 -6.433 31 HZ3 TRP 4 HZ3 TRP 4 5.810 -12.037 -4.850 32 HH2 TRP 4 HH2 TRP 4 7.295 -13.687 -5.942 33 H GLU 5 H GLU 5 8.526 -9.392 -0.872 34 HA GLU 5 HA GLU 5 11.346 -8.907 0.007 35 HB2 GLU 5 HB2 GLU 5 8.890 -9.008 1.803 36 HB3 GLU 5 HB3 GLU 5 10.577 -8.972 2.356 37 HG2 GLU 5 HG2 GLU 5 10.810 -6.735 1.184 38 HG3 GLU 5 HG3 GLU 5 9.081 -6.783 0.834 39 H AIB 6 H AIB 6 12.451 -10.721 0.424 40 HB11 AIB 6 HB11 AIB 6 13.721 -14.022 0.400 41 HB12 AIB 6 HB12 AIB 6 13.718 -12.639 -0.714 42 HB13 AIB 6 HB13 AIB 6 14.036 -12.395 1.013 43 HB21 AIB 6 HB21 AIB 6 12.175 -12.631 2.678 44 HB22 AIB 6 HB22 AIB 6 10.588 -13.251 2.164 45 HB23 AIB 6 HB23 AIB 6 12.009 -14.296 2.100 46 H GLY 7 H GLY 7 11.337 -12.072 -1.871 47 HA2 GLY 7 HA2 GLY 7 10.502 -13.129 -3.760 48 HA3 GLY 7 HA3 GLY 7 10.707 -14.694 -2.943 49 H LYS 8 H LYS 8 8.801 -12.145 -1.407 50 HA LYS 8 HA LYS 8 6.238 -13.322 -2.422 51 HB2 LYS 8 HB2 LYS 8 6.891 -14.320 -0.165 52 HB3 LYS 8 HB3 LYS 8 6.771 -12.694 0.520 53 HG2 LYS 8 HG2 LYS 8 4.375 -12.625 -0.291 54 HG3 LYS 8 HG3 LYS 8 4.538 -14.310 -0.808 55 HD2 LYS 8 HD2 LYS 8 4.896 -15.034 1.483 56 HD3 LYS 8 HD3 LYS 8 4.995 -13.363 2.039 57 HE2 LYS 8 HE2 LYS 8 2.535 -14.578 0.688 58 HE3 LYS 8 HE3 LYS 8 2.755 -14.543 2.427 59 HZ1 LYS 8 HZ1 LYS 8 2.797 -12.133 2.361 60 HZ2 LYS 8 HZ2 LYS 8 2.622 -12.099 0.739 61 HZ3 LYS 8 HZ3 LYS 8 1.427 -12.655 1.682 62 H TRP 9 H TRP 9 4.553 -11.881 -2.688 63 HA TRP 9 HA TRP 9 5.143 -9.003 -2.403 64 HB2 TRP 9 HB2 TRP 9 2.805 -10.618 -3.527 65 HB3 TRP 9 HB3 TRP 9 2.660 -8.903 -3.265 66 HD1 TRP 9 HD1 TRP 9 3.205 -11.055 -5.980 67 HE1 TRP 9 HE1 TRP 9 4.501 -9.944 -7.926 68 HE3 TRP 9 HE3 TRP 9 4.984 -6.892 -3.564 69 HZ2 TRP 9 HZ2 TRP 9 5.996 -7.556 -8.400 70 HZ3 TRP 9 HZ3 TRP 9 6.306 -5.191 -4.828 71 HH2 TRP 9 HH2 TRP 9 6.801 -5.502 -7.211 72 H ALA 10 H ALA 10 4.305 -7.629 -0.891 73 HA ALA 10 HA ALA 10 2.140 -8.560 0.892 74 HB1 ALA 10 HB1 ALA 10 4.828 -7.475 1.862 75 HB2 ALA 10 HB2 ALA 10 3.395 -7.691 2.886 76 HB3 ALA 10 HB3 ALA 10 4.178 -9.099 2.138 77 H TRP 11 H TRP 11 0.669 -6.982 1.318 78 HA TRP 11 HA TRP 11 1.159 -4.401 -0.060 79 HB2 TRP 11 HB2 TRP 11 -0.792 -5.721 -0.747 80 HB3 TRP 11 HB3 TRP 11 -1.407 -5.760 0.890 81 HD1 TRP 11 HD1 TRP 11 -3.048 -3.917 1.488 82 HE1 TRP 11 HE1 TRP 11 -3.980 -1.794 0.347 83 HE3 TRP 11 HE3 TRP 11 0.204 -3.632 -2.392 84 HZ2 TRP 11 HZ2 TRP 11 -3.412 -0.237 -2.019 85 HZ3 TRP 11 HZ3 TRP 11 -0.013 -1.832 -4.125 86 HH2 TRP 11 HH2 TRP 11 -1.831 -0.154 -3.952 87 H LYS 12 H LYS 12 1.574 -2.594 1.057 88 HA LYS 12 HA LYS 12 1.168 -2.654 4.016 89 HB2 LYS 12 HB2 LYS 12 2.996 -0.831 2.412 90 HB3 LYS 12 HB3 LYS 12 3.036 -1.144 4.140 91 HG2 LYS 12 HG2 LYS 12 3.792 -3.090 1.923 92 HG3 LYS 12 HG3 LYS 12 4.892 -2.212 2.963 93 HD2 LYS 12 HD2 LYS 12 3.998 -3.470 4.943 94 HD3 LYS 12 HD3 LYS 12 2.915 -4.344 3.870 95 HE2 LYS 12 HE2 LYS 12 4.721 -5.807 4.184 96 HE3 LYS 12 HE3 LYS 12 4.882 -5.180 2.566 97 HZ1 LYS 12 HZ1 LYS 12 6.592 -3.627 3.424 98 HZ2 LYS 12 HZ2 LYS 12 6.453 -4.256 4.932 99 HZ3 LYS 12 HZ3 LYS 12 7.002 -5.171 3.700 100 HN1 NH2 13 HN1 NH2 13 0.386 -0.759 5.135 101 HN2 NH2 13 HN2 NH2 13 -0.569 0.429 4.259 Start of MODEL 5 1 H1 ALA 1 H1 ALA 1 -0.423 -0.239 -1.531 2 H2 ALA 1 H2 ALA 1 0.416 0.137 -0.200 3 H3 ALA 1 H3 ALA 1 0.059 1.291 -1.302 4 HA ALA 1 HA ALA 1 1.593 0.397 -2.879 5 HB1 ALA 1 HB1 ALA 1 2.402 2.126 -1.305 6 HB2 ALA 1 HB2 ALA 1 2.786 0.874 -0.102 7 HB3 ALA 1 HB3 ALA 1 3.668 0.948 -1.643 8 H TRP 2 H TRP 2 2.713 -1.329 -3.638 9 HA TRP 2 HA TRP 2 2.661 -3.841 -2.086 10 HB2 TRP 2 HB2 TRP 2 3.326 -3.078 -4.945 11 HB3 TRP 2 HB3 TRP 2 3.869 -4.602 -4.293 12 HD1 TRP 2 HD1 TRP 2 1.071 -3.370 -6.204 13 HE1 TRP 2 HE1 TRP 2 -0.902 -5.007 -6.142 14 HE3 TRP 2 HE3 TRP 2 2.500 -6.155 -2.182 15 HZ2 TRP 2 HZ2 TRP 2 -1.750 -7.288 -4.534 16 HZ3 TRP 2 HZ3 TRP 2 1.075 -8.066 -1.386 17 HH2 TRP 2 HH2 TRP 2 -0.999 -8.630 -2.542 18 H ALA 3 H ALA 3 4.485 -5.001 -1.432 19 HA ALA 3 HA ALA 3 7.162 -3.873 -2.067 20 HB1 ALA 3 HB1 ALA 3 6.241 -4.685 0.729 21 HB2 ALA 3 HB2 ALA 3 7.895 -4.244 0.281 22 HB3 ALA 3 HB3 ALA 3 6.608 -3.035 0.189 23 H TRP 4 H TRP 4 8.719 -5.395 -2.440 24 HA TRP 4 HA TRP 4 7.795 -8.245 -2.424 25 HB2 TRP 4 HB2 TRP 4 8.218 -7.237 -4.637 26 HB3 TRP 4 HB3 TRP 4 9.850 -6.827 -4.155 27 HD1 TRP 4 HD1 TRP 4 11.552 -8.436 -5.050 28 HE1 TRP 4 HE1 TRP 4 11.598 -10.841 -5.997 29 HE3 TRP 4 HE3 TRP 4 6.705 -9.762 -4.198 30 HZ2 TRP 4 HZ2 TRP 4 9.747 -12.935 -6.512 31 HZ3 TRP 4 HZ3 TRP 4 5.849 -11.958 -4.922 32 HH2 TRP 4 HH2 TRP 4 7.367 -13.573 -6.093 33 H GLU 5 H GLU 5 8.720 -9.530 -0.953 34 HA GLU 5 HA GLU 5 11.595 -9.252 -0.294 35 HB2 GLU 5 HB2 GLU 5 10.431 -7.703 1.273 36 HB3 GLU 5 HB3 GLU 5 9.392 -9.023 1.813 37 HG2 GLU 5 HG2 GLU 5 11.162 -8.579 3.439 38 HG3 GLU 5 HG3 GLU 5 11.331 -10.187 2.777 39 H AIB 6 H AIB 6 12.494 -11.131 0.535 40 HB11 AIB 6 HB11 AIB 6 13.862 -12.936 1.150 41 HB12 AIB 6 HB12 AIB 6 13.474 -14.494 0.415 42 HB13 AIB 6 HB13 AIB 6 13.647 -13.049 -0.607 43 HB21 AIB 6 HB21 AIB 6 11.935 -13.062 2.666 44 HB22 AIB 6 HB22 AIB 6 10.324 -13.470 2.059 45 HB23 AIB 6 HB23 AIB 6 11.612 -14.680 2.010 46 H GLY 7 H GLY 7 11.370 -12.319 -1.930 47 HA2 GLY 7 HA2 GLY 7 10.475 -13.215 -3.867 48 HA3 GLY 7 HA3 GLY 7 10.623 -14.812 -3.145 49 H LYS 8 H LYS 8 8.773 -12.244 -1.509 50 HA LYS 8 HA LYS 8 6.153 -13.354 -2.479 51 HB2 LYS 8 HB2 LYS 8 6.905 -14.403 -0.332 52 HB3 LYS 8 HB3 LYS 8 6.893 -12.804 0.400 53 HG2 LYS 8 HG2 LYS 8 4.453 -12.639 0.009 54 HG3 LYS 8 HG3 LYS 8 4.493 -14.166 -0.919 55 HD2 LYS 8 HD2 LYS 8 3.577 -14.535 1.288 56 HD3 LYS 8 HD3 LYS 8 5.144 -15.382 1.143 57 HE2 LYS 8 HE2 LYS 8 6.244 -13.506 2.382 58 HE3 LYS 8 HE3 LYS 8 4.693 -12.683 2.498 59 HZ1 LYS 8 HZ1 LYS 8 5.300 -15.313 3.738 60 HZ2 LYS 8 HZ2 LYS 8 5.172 -13.915 4.539 61 HZ3 LYS 8 HZ3 LYS 8 3.868 -14.549 3.826 62 H TRP 9 H TRP 9 4.514 -11.892 -2.679 63 HA TRP 9 HA TRP 9 5.177 -9.014 -2.376 64 HB2 TRP 9 HB2 TRP 9 2.860 -10.590 -3.519 65 HB3 TRP 9 HB3 TRP 9 2.707 -8.865 -3.232 66 HD1 TRP 9 HD1 TRP 9 3.255 -10.965 -6.011 67 HE1 TRP 9 HE1 TRP 9 4.510 -9.815 -7.936 68 HE3 TRP 9 HE3 TRP 9 5.022 -6.844 -3.515 69 HZ2 TRP 9 HZ2 TRP 9 6.007 -7.408 -8.358 70 HZ3 TRP 9 HZ3 TRP 9 6.328 -5.111 -4.750 71 HH2 TRP 9 HH2 TRP 9 6.826 -5.371 -7.116 72 H ALA 10 H ALA 10 4.288 -7.603 -0.958 73 HA ALA 10 HA ALA 10 2.132 -8.516 0.860 74 HB1 ALA 10 HB1 ALA 10 4.803 -7.404 1.817 75 HB2 ALA 10 HB2 ALA 10 3.399 -7.707 2.860 76 HB3 ALA 10 HB3 ALA 10 4.223 -9.062 2.070 77 H TRP 11 H TRP 11 0.743 -6.908 1.429 78 HA TRP 11 HA TRP 11 1.210 -4.301 0.057 79 HB2 TRP 11 HB2 TRP 11 -0.655 -5.657 -0.732 80 HB3 TRP 11 HB3 TRP 11 -1.352 -5.725 0.891 81 HD1 TRP 11 HD1 TRP 11 -3.005 -3.868 1.501 82 HE1 TRP 11 HE1 TRP 11 -4.000 -1.815 0.294 83 HE3 TRP 11 HE3 TRP 11 0.151 -3.684 -2.474 84 HZ2 TRP 11 HZ2 TRP 11 -3.527 -0.355 -2.141 85 HZ3 TRP 11 HZ3 TRP 11 -0.148 -1.979 -4.261 86 HH2 TRP 11 HH2 TRP 11 -1.983 -0.311 -4.102 87 H LYS 12 H LYS 12 1.144 -2.376 1.113 88 HA LYS 12 HA LYS 12 0.089 -2.205 3.878 89 HB2 LYS 12 HB2 LYS 12 2.206 -1.340 4.782 90 HB3 LYS 12 HB3 LYS 12 2.375 -2.993 4.232 91 HG2 LYS 12 HG2 LYS 12 3.500 -2.213 2.139 92 HG3 LYS 12 HG3 LYS 12 3.339 -0.533 2.691 93 HD2 LYS 12 HD2 LYS 12 4.685 -1.061 4.693 94 HD3 LYS 12 HD3 LYS 12 4.851 -2.744 4.140 95 HE2 LYS 12 HE2 LYS 12 5.985 -1.963 2.079 96 HE3 LYS 12 HE3 LYS 12 5.808 -0.294 2.599 97 HZ1 LYS 12 HZ1 LYS 12 8.013 -1.167 3.118 98 HZ2 LYS 12 HZ2 LYS 12 7.239 -0.825 4.512 99 HZ3 LYS 12 HZ3 LYS 12 7.398 -2.368 4.022 100 HN1 NH2 13 HN1 NH2 13 0.187 0.114 4.705 101 HN2 NH2 13 HN2 NH2 13 0.033 1.387 3.508 Start of MODEL 6 1 H1 ALA 1 H1 ALA 1 0.802 0.062 0.539 2 H2 ALA 1 H2 ALA 1 0.107 1.130 -0.472 3 H3 ALA 1 H3 ALA 1 -0.278 -0.442 -0.563 4 HA ALA 1 HA ALA 1 1.001 0.170 -2.454 5 HB1 ALA 1 HB1 ALA 1 2.195 2.079 -1.387 6 HB2 ALA 1 HB2 ALA 1 3.138 0.932 -0.390 7 HB3 ALA 1 HB3 ALA 1 3.313 0.962 -2.158 8 H TRP 2 H TRP 2 2.615 -1.248 -3.415 9 HA TRP 2 HA TRP 2 2.703 -3.854 -2.031 10 HB2 TRP 2 HB2 TRP 2 3.225 -2.902 -4.867 11 HB3 TRP 2 HB3 TRP 2 3.834 -4.448 -4.336 12 HD1 TRP 2 HD1 TRP 2 1.031 -3.300 -6.174 13 HE1 TRP 2 HE1 TRP 2 -0.940 -4.940 -6.098 14 HE3 TRP 2 HE3 TRP 2 2.529 -6.102 -2.191 15 HZ2 TRP 2 HZ2 TRP 2 -1.722 -7.246 -4.513 16 HZ3 TRP 2 HZ3 TRP 2 1.113 -8.050 -1.402 17 HH2 TRP 2 HH2 TRP 2 -0.926 -8.627 -2.593 18 H ALA 3 H ALA 3 4.545 -4.961 -1.422 19 HA ALA 3 HA ALA 3 7.178 -3.881 -2.249 20 HB1 ALA 3 HB1 ALA 3 6.753 -3.005 0.050 21 HB2 ALA 3 HB2 ALA 3 6.460 -4.666 0.615 22 HB3 ALA 3 HB3 ALA 3 8.069 -4.205 0.031 23 H TRP 4 H TRP 4 8.664 -5.446 -2.728 24 HA TRP 4 HA TRP 4 7.754 -8.276 -2.473 25 HB2 TRP 4 HB2 TRP 4 8.375 -7.482 -4.708 26 HB3 TRP 4 HB3 TRP 4 9.983 -7.024 -4.133 27 HD1 TRP 4 HD1 TRP 4 11.767 -8.802 -4.539 28 HE1 TRP 4 HE1 TRP 4 11.829 -11.224 -5.331 29 HE3 TRP 4 HE3 TRP 4 6.792 -9.850 -4.263 30 HZ2 TRP 4 HZ2 TRP 4 9.948 -13.323 -5.940 31 HZ3 TRP 4 HZ3 TRP 4 5.928 -12.043 -4.960 32 HH2 TRP 4 HH2 TRP 4 7.496 -13.817 -5.796 33 H GLU 5 H GLU 5 8.462 -9.348 -0.726 34 HA GLU 5 HA GLU 5 11.202 -8.798 0.345 35 HB2 GLU 5 HB2 GLU 5 10.069 -8.806 2.659 36 HB3 GLU 5 HB3 GLU 5 9.993 -7.337 1.694 37 HG2 GLU 5 HG2 GLU 5 7.703 -7.539 1.261 38 HG3 GLU 5 HG3 GLU 5 7.653 -9.259 1.590 39 H AIB 6 H AIB 6 12.247 -10.631 0.772 40 HB11 AIB 6 HB11 AIB 6 13.454 -13.894 1.029 41 HB12 AIB 6 HB12 AIB 6 13.482 -12.549 -0.107 42 HB13 AIB 6 HB13 AIB 6 13.768 -12.240 1.614 43 HB21 AIB 6 HB21 AIB 6 11.733 -14.007 2.799 44 HB22 AIB 6 HB22 AIB 6 11.929 -12.287 3.246 45 HB23 AIB 6 HB23 AIB 6 10.335 -12.908 2.782 46 H GLY 7 H GLY 7 11.214 -12.176 -1.383 47 HA2 GLY 7 HA2 GLY 7 10.606 -13.478 -3.195 48 HA3 GLY 7 HA3 GLY 7 10.666 -14.913 -2.151 49 H LYS 8 H LYS 8 8.614 -12.269 -1.139 50 HA LYS 8 HA LYS 8 6.238 -13.333 -2.585 51 HB2 LYS 8 HB2 LYS 8 4.861 -13.301 -0.536 52 HB3 LYS 8 HB3 LYS 8 6.183 -14.474 -0.391 53 HG2 LYS 8 HG2 LYS 8 7.482 -12.943 0.958 54 HG3 LYS 8 HG3 LYS 8 6.266 -11.651 0.740 55 HD2 LYS 8 HD2 LYS 8 4.652 -13.288 1.956 56 HD3 LYS 8 HD3 LYS 8 6.137 -14.127 2.458 57 HE2 LYS 8 HE2 LYS 8 5.347 -11.210 2.900 58 HE3 LYS 8 HE3 LYS 8 5.443 -12.447 4.137 59 HZ1 LYS 8 HZ1 LYS 8 7.814 -12.455 3.939 60 HZ2 LYS 8 HZ2 LYS 8 7.796 -11.536 2.581 61 HZ3 LYS 8 HZ3 LYS 8 7.381 -10.866 3.980 62 H TRP 9 H TRP 9 4.474 -11.824 -2.686 63 HA TRP 9 HA TRP 9 5.266 -8.981 -2.445 64 HB2 TRP 9 HB2 TRP 9 2.805 -10.401 -3.520 65 HB3 TRP 9 HB3 TRP 9 2.871 -8.661 -3.270 66 HD1 TRP 9 HD1 TRP 9 3.230 -10.945 -5.986 67 HE1 TRP 9 HE1 TRP 9 4.532 -9.945 -7.938 68 HE3 TRP 9 HE3 TRP 9 5.134 -6.806 -3.665 69 HZ2 TRP 9 HZ2 TRP 9 6.146 -7.649 -8.473 70 HZ3 TRP 9 HZ3 TRP 9 6.543 -5.181 -4.951 71 HH2 TRP 9 HH2 TRP 9 7.054 -5.594 -7.352 72 H ALA 10 H ALA 10 4.338 -7.543 -1.017 73 HA ALA 10 HA ALA 10 2.298 -8.520 0.898 74 HB1 ALA 10 HB1 ALA 10 3.617 -7.604 2.816 75 HB2 ALA 10 HB2 ALA 10 4.442 -8.951 2.017 76 HB3 ALA 10 HB3 ALA 10 4.956 -7.275 1.709 77 H TRP 11 H TRP 11 0.760 -7.022 1.321 78 HA TRP 11 HA TRP 11 1.115 -4.333 0.073 79 HB2 TRP 11 HB2 TRP 11 -0.746 -5.716 -0.710 80 HB3 TRP 11 HB3 TRP 11 -1.403 -5.841 0.911 81 HD1 TRP 11 HD1 TRP 11 -3.129 -4.013 1.507 82 HE1 TRP 11 HE1 TRP 11 -4.052 -1.906 0.368 83 HE3 TRP 11 HE3 TRP 11 0.164 -3.666 -2.362 84 HZ2 TRP 11 HZ2 TRP 11 -3.475 -0.305 -1.966 85 HZ3 TRP 11 HZ3 TRP 11 -0.100 -1.902 -4.074 86 HH2 TRP 11 HH2 TRP 11 -1.898 -0.183 -3.855 87 H LYS 12 H LYS 12 1.680 -2.730 1.407 88 HA LYS 12 HA LYS 12 0.539 -2.557 4.155 89 HB2 LYS 12 HB2 LYS 12 2.760 -2.493 5.197 90 HB3 LYS 12 HB3 LYS 12 2.504 -4.009 4.349 91 HG2 LYS 12 HG2 LYS 12 3.880 -3.150 2.424 92 HG3 LYS 12 HG3 LYS 12 4.216 -1.677 3.332 93 HD2 LYS 12 HD2 LYS 12 5.240 -3.057 5.153 94 HD3 LYS 12 HD3 LYS 12 4.922 -4.525 4.186 95 HE2 LYS 12 HE2 LYS 12 6.313 -3.492 2.341 96 HE3 LYS 12 HE3 LYS 12 6.712 -2.180 3.446 97 HZ1 LYS 12 HZ1 LYS 12 8.419 -3.882 3.499 98 HZ2 LYS 12 HZ2 LYS 12 7.665 -3.894 4.943 99 HZ3 LYS 12 HZ3 LYS 12 7.352 -5.056 3.842 100 HN1 NH2 13 HN1 NH2 13 1.354 -0.527 5.299 101 HN2 NH2 13 HN2 NH2 13 1.554 0.904 4.286 Start of MODEL 7 1 H1 ALA 1 H1 ALA 1 -0.455 -0.349 -0.950 2 H2 ALA 1 H2 ALA 1 0.585 0.040 0.217 3 H3 ALA 1 H3 ALA 1 0.018 1.190 -0.794 4 HA ALA 1 HA ALA 1 1.290 0.291 -2.622 5 HB1 ALA 1 HB1 ALA 1 3.524 0.953 -1.767 6 HB2 ALA 1 HB2 ALA 1 2.279 2.089 -1.193 7 HB3 ALA 1 HB3 ALA 1 2.948 0.862 -0.105 8 H TRP 2 H TRP 2 2.693 -1.265 -3.456 9 HA TRP 2 HA TRP 2 2.713 -3.847 -1.993 10 HB2 TRP 2 HB2 TRP 2 3.265 -2.986 -4.855 11 HB3 TRP 2 HB3 TRP 2 3.833 -4.526 -4.279 12 HD1 TRP 2 HD1 TRP 2 1.014 -3.254 -6.071 13 HE1 TRP 2 HE1 TRP 2 -0.945 -4.948 -6.041 14 HE3 TRP 2 HE3 TRP 2 2.484 -6.124 -2.117 15 HZ2 TRP 2 HZ2 TRP 2 -1.741 -7.243 -4.496 16 HZ3 TRP 2 HZ3 TRP 2 1.069 -8.042 -1.351 17 HH2 TRP 2 HH2 TRP 2 -0.967 -8.647 -2.559 18 H ALA 3 H ALA 3 4.576 -4.976 -1.405 19 HA ALA 3 HA ALA 3 7.193 -3.861 -2.229 20 HB1 ALA 3 HB1 ALA 3 6.523 -4.633 0.647 21 HB2 ALA 3 HB2 ALA 3 8.116 -4.105 0.033 22 HB3 ALA 3 HB3 ALA 3 6.780 -2.972 0.059 23 H TRP 4 H TRP 4 8.756 -5.437 -2.610 24 HA TRP 4 HA TRP 4 7.771 -8.254 -2.479 25 HB2 TRP 4 HB2 TRP 4 8.233 -7.341 -4.715 26 HB3 TRP 4 HB3 TRP 4 9.846 -6.931 -4.261 27 HD1 TRP 4 HD1 TRP 4 11.599 -8.675 -4.915 28 HE1 TRP 4 HE1 TRP 4 11.605 -11.101 -5.758 29 HE3 TRP 4 HE3 TRP 4 6.632 -9.730 -4.323 30 HZ2 TRP 4 HZ2 TRP 4 9.622 -13.181 -6.324 31 HZ3 TRP 4 HZ3 TRP 4 5.754 -11.982 -4.922 32 HH2 TRP 4 HH2 TRP 4 7.202 -13.658 -5.980 33 H GLU 5 H GLU 5 8.624 -9.466 -0.907 34 HA GLU 5 HA GLU 5 11.495 -9.241 -0.206 35 HB2 GLU 5 HB2 GLU 5 11.050 -8.844 2.170 36 HB3 GLU 5 HB3 GLU 5 10.401 -7.539 1.206 37 HG2 GLU 5 HG2 GLU 5 8.109 -8.639 1.422 38 HG3 GLU 5 HG3 GLU 5 8.848 -9.798 2.535 39 H AIB 6 H AIB 6 12.289 -11.110 0.898 40 HB11 AIB 6 HB11 AIB 6 13.526 -12.904 1.686 41 HB12 AIB 6 HB12 AIB 6 13.128 -14.504 1.016 42 HB13 AIB 6 HB13 AIB 6 13.435 -13.151 -0.067 43 HB21 AIB 6 HB21 AIB 6 11.056 -14.553 2.471 44 HB22 AIB 6 HB22 AIB 6 11.490 -12.962 3.109 45 HB23 AIB 6 HB23 AIB 6 9.899 -13.210 2.406 46 H GLY 7 H GLY 7 11.333 -12.385 -1.580 47 HA2 GLY 7 HA2 GLY 7 10.550 -13.343 -3.537 48 HA3 GLY 7 HA3 GLY 7 10.558 -14.917 -2.715 49 H LYS 8 H LYS 8 8.704 -12.267 -1.318 50 HA LYS 8 HA LYS 8 6.168 -13.342 -2.468 51 HB2 LYS 8 HB2 LYS 8 6.849 -12.921 0.478 52 HB3 LYS 8 HB3 LYS 8 5.203 -13.110 -0.101 53 HG2 LYS 8 HG2 LYS 8 5.703 -15.378 -0.910 54 HG3 LYS 8 HG3 LYS 8 7.406 -15.193 -0.474 55 HD2 LYS 8 HD2 LYS 8 5.113 -15.119 1.515 56 HD3 LYS 8 HD3 LYS 8 6.107 -16.534 1.138 57 HE2 LYS 8 HE2 LYS 8 8.134 -15.268 1.848 58 HE3 LYS 8 HE3 LYS 8 7.091 -13.906 2.318 59 HZ1 LYS 8 HZ1 LYS 8 6.991 -16.634 3.507 60 HZ2 LYS 8 HZ2 LYS 8 7.613 -15.302 4.231 61 HZ3 LYS 8 HZ3 LYS 8 6.021 -15.392 3.921 62 H TRP 9 H TRP 9 4.454 -11.862 -2.570 63 HA TRP 9 HA TRP 9 5.197 -8.994 -2.402 64 HB2 TRP 9 HB2 TRP 9 2.775 -10.489 -3.476 65 HB3 TRP 9 HB3 TRP 9 2.756 -8.767 -3.224 66 HD1 TRP 9 HD1 TRP 9 3.095 -10.899 -5.975 67 HE1 TRP 9 HE1 TRP 9 4.360 -9.807 -7.950 68 HE3 TRP 9 HE3 TRP 9 5.088 -6.883 -3.536 69 HZ2 TRP 9 HZ2 TRP 9 5.897 -7.449 -8.422 70 HZ3 TRP 9 HZ3 TRP 9 6.370 -5.168 -4.794 71 HH2 TRP 9 HH2 TRP 9 6.809 -5.451 -7.219 72 H ALA 10 H ALA 10 4.272 -7.532 -0.996 73 HA ALA 10 HA ALA 10 2.255 -8.506 0.968 74 HB1 ALA 10 HB1 ALA 10 4.916 -7.220 1.757 75 HB2 ALA 10 HB2 ALA 10 3.578 -7.619 2.859 76 HB3 ALA 10 HB3 ALA 10 4.452 -8.913 2.027 77 H TRP 11 H TRP 11 0.664 -7.061 1.164 78 HA TRP 11 HA TRP 11 1.038 -4.363 -0.004 79 HB2 TRP 11 HB2 TRP 11 -0.864 -5.778 -0.682 80 HB3 TRP 11 HB3 TRP 11 -1.478 -5.795 0.975 81 HD1 TRP 11 HD1 TRP 11 -3.226 -4.018 1.478 82 HE1 TRP 11 HE1 TRP 11 -4.122 -1.903 0.319 83 HE3 TRP 11 HE3 TRP 11 0.149 -3.704 -2.367 84 HZ2 TRP 11 HZ2 TRP 11 -3.526 -0.358 -2.047 85 HZ3 TRP 11 HZ3 TRP 11 -0.056 -1.953 -4.067 86 HH2 TRP 11 HH2 TRP 11 -1.890 -0.262 -3.936 87 H LYS 12 H LYS 12 1.296 -2.567 1.181 88 HA LYS 12 HA LYS 12 0.556 -2.514 4.070 89 HB2 LYS 12 HB2 LYS 12 2.911 -1.994 4.725 90 HB3 LYS 12 HB3 LYS 12 2.730 -3.592 4.037 91 HG2 LYS 12 HG2 LYS 12 3.641 -2.790 1.862 92 HG3 LYS 12 HG3 LYS 12 3.783 -1.162 2.549 93 HD2 LYS 12 HD2 LYS 12 5.960 -2.091 2.691 94 HD3 LYS 12 HD3 LYS 12 5.313 -2.157 4.336 95 HE2 LYS 12 HE2 LYS 12 4.727 -4.556 3.988 96 HE3 LYS 12 HE3 LYS 12 5.367 -4.450 2.343 97 HZ1 LYS 12 HZ1 LYS 12 7.556 -3.866 3.390 98 HZ2 LYS 12 HZ2 LYS 12 6.911 -4.206 4.864 99 HZ3 LYS 12 HZ3 LYS 12 7.063 -5.356 3.722 100 HN1 NH2 13 HN1 NH2 13 1.051 -0.366 5.079 101 HN2 NH2 13 HN2 NH2 13 0.928 1.066 4.051 Start of MODEL 8 1 H1 ALA 1 H1 ALA 1 -0.494 -0.171 -1.235 2 H2 ALA 1 H2 ALA 1 0.568 0.281 -0.090 3 H3 ALA 1 H3 ALA 1 0.027 1.369 -1.173 4 HA ALA 1 HA ALA 1 1.236 0.310 -2.950 5 HB1 ALA 1 HB1 ALA 1 3.483 1.022 -2.186 6 HB2 ALA 1 HB2 ALA 1 2.259 2.202 -1.679 7 HB3 ALA 1 HB3 ALA 1 2.934 1.054 -0.513 8 H TRP 2 H TRP 2 2.730 -1.288 -3.628 9 HA TRP 2 HA TRP 2 2.679 -3.770 -1.996 10 HB2 TRP 2 HB2 TRP 2 3.288 -3.115 -4.905 11 HB3 TRP 2 HB3 TRP 2 3.806 -4.622 -4.222 12 HD1 TRP 2 HD1 TRP 2 1.002 -3.339 -6.091 13 HE1 TRP 2 HE1 TRP 2 -1.013 -4.957 -5.959 14 HE3 TRP 2 HE3 TRP 2 2.488 -6.119 -2.105 15 HZ2 TRP 2 HZ2 TRP 2 -1.775 -7.295 -4.404 16 HZ3 TRP 2 HZ3 TRP 2 1.108 -8.078 -1.313 17 HH2 TRP 2 HH2 TRP 2 -0.978 -8.652 -2.449 18 H ALA 3 H ALA 3 4.544 -4.958 -1.458 19 HA ALA 3 HA ALA 3 7.184 -3.863 -2.240 20 HB1 ALA 3 HB1 ALA 3 6.475 -4.567 0.631 21 HB2 ALA 3 HB2 ALA 3 8.076 -4.072 0.033 22 HB3 ALA 3 HB3 ALA 3 6.736 -2.916 0.012 23 H TRP 4 H TRP 4 8.694 -5.416 -2.664 24 HA TRP 4 HA TRP 4 7.760 -8.244 -2.511 25 HB2 TRP 4 HB2 TRP 4 8.405 -7.361 -4.738 26 HB3 TRP 4 HB3 TRP 4 10.010 -6.954 -4.105 27 HD1 TRP 4 HD1 TRP 4 11.749 -8.650 -4.767 28 HE1 TRP 4 HE1 TRP 4 11.812 -11.072 -5.583 29 HE3 TRP 4 HE3 TRP 4 6.802 -9.794 -4.200 30 HZ2 TRP 4 HZ2 TRP 4 9.897 -13.165 -6.119 31 HZ3 TRP 4 HZ3 TRP 4 5.936 -12.018 -4.924 32 HH2 TRP 4 HH2 TRP 4 7.481 -13.710 -5.868 33 H GLU 5 H GLU 5 8.474 -9.416 -0.854 34 HA GLU 5 HA GLU 5 11.198 -8.909 0.277 35 HB2 GLU 5 HB2 GLU 5 8.569 -8.924 1.838 36 HB3 GLU 5 HB3 GLU 5 10.191 -8.929 2.559 37 HG2 GLU 5 HG2 GLU 5 10.646 -6.751 1.451 38 HG3 GLU 5 HG3 GLU 5 8.987 -6.708 0.868 39 H AIB 6 H AIB 6 12.243 -10.763 0.853 40 HB11 AIB 6 HB11 AIB 6 13.695 -12.432 1.615 41 HB12 AIB 6 HB12 AIB 6 13.478 -14.026 0.886 42 HB13 AIB 6 HB13 AIB 6 13.556 -12.589 -0.143 43 HB21 AIB 6 HB21 AIB 6 10.229 -13.206 2.507 44 HB22 AIB 6 HB22 AIB 6 11.638 -14.260 2.555 45 HB23 AIB 6 HB23 AIB 6 11.787 -12.580 3.102 46 H GLY 7 H GLY 7 11.196 -12.163 -1.520 47 HA2 GLY 7 HA2 GLY 7 10.611 -13.353 -3.446 48 HA3 GLY 7 HA3 GLY 7 10.721 -14.854 -2.520 49 H LYS 8 H LYS 8 8.629 -12.312 -1.274 50 HA LYS 8 HA LYS 8 6.280 -13.269 -2.796 51 HB2 LYS 8 HB2 LYS 8 4.915 -13.494 -0.720 52 HB3 LYS 8 HB3 LYS 8 6.176 -14.716 -0.854 53 HG2 LYS 8 HG2 LYS 8 7.568 -13.592 0.788 54 HG3 LYS 8 HG3 LYS 8 6.417 -12.249 0.909 55 HD2 LYS 8 HD2 LYS 8 4.704 -13.792 1.760 56 HD3 LYS 8 HD3 LYS 8 5.847 -15.159 1.620 57 HE2 LYS 8 HE2 LYS 8 7.395 -13.984 3.163 58 HE3 LYS 8 HE3 LYS 8 6.217 -12.681 3.357 59 HZ1 LYS 8 HZ1 LYS 8 5.776 -15.515 4.127 60 HZ2 LYS 8 HZ2 LYS 8 6.005 -14.272 5.155 61 HZ3 LYS 8 HZ3 LYS 8 4.646 -14.359 4.240 62 H TRP 9 H TRP 9 4.508 -11.793 -2.778 63 HA TRP 9 HA TRP 9 5.291 -8.976 -2.334 64 HB2 TRP 9 HB2 TRP 9 2.805 -10.320 -3.452 65 HB3 TRP 9 HB3 TRP 9 2.936 -8.585 -3.190 66 HD1 TRP 9 HD1 TRP 9 3.239 -10.865 -5.927 67 HE1 TRP 9 HE1 TRP 9 4.568 -9.875 -7.894 68 HE3 TRP 9 HE3 TRP 9 5.169 -6.729 -3.606 69 HZ2 TRP 9 HZ2 TRP 9 6.185 -7.535 -8.416 70 HZ3 TRP 9 HZ3 TRP 9 6.552 -5.114 -4.859 71 HH2 TRP 9 HH2 TRP 9 7.072 -5.501 -7.263 72 H ALA 10 H ALA 10 4.285 -7.527 -0.935 73 HA ALA 10 HA ALA 10 2.202 -8.552 0.887 74 HB1 ALA 10 HB1 ALA 10 4.801 -7.316 1.906 75 HB2 ALA 10 HB2 ALA 10 3.402 -7.784 2.900 76 HB3 ALA 10 HB3 ALA 10 4.349 -9.029 2.066 77 H TRP 11 H TRP 11 0.698 -7.014 1.358 78 HA TRP 11 HA TRP 11 1.085 -4.411 0.003 79 HB2 TRP 11 HB2 TRP 11 -0.824 -5.827 -0.629 80 HB3 TRP 11 HB3 TRP 11 -1.408 -5.829 1.031 81 HD1 TRP 11 HD1 TRP 11 -3.221 -4.149 1.496 82 HE1 TRP 11 HE1 TRP 11 -4.256 -2.120 0.279 83 HE3 TRP 11 HE3 TRP 11 0.099 -3.719 -2.317 84 HZ2 TRP 11 HZ2 TRP 11 -3.721 -0.559 -2.073 85 HZ3 TRP 11 HZ3 TRP 11 -0.201 -1.997 -4.079 86 HH2 TRP 11 HH2 TRP 11 -2.117 -0.405 -3.973 87 H LYS 12 H LYS 12 1.179 -2.491 1.055 88 HA LYS 12 HA LYS 12 1.255 -2.622 4.011 89 HB2 LYS 12 HB2 LYS 12 2.154 -0.394 2.137 90 HB3 LYS 12 HB3 LYS 12 2.545 -0.540 3.838 91 HG2 LYS 12 HG2 LYS 12 3.520 -2.374 1.604 92 HG3 LYS 12 HG3 LYS 12 4.463 -1.162 2.447 93 HD2 LYS 12 HD2 LYS 12 4.245 -2.390 4.550 94 HD3 LYS 12 HD3 LYS 12 3.311 -3.676 3.728 95 HE2 LYS 12 HE2 LYS 12 5.175 -4.116 2.225 96 HE3 LYS 12 HE3 LYS 12 6.130 -2.827 2.960 97 HZ1 LYS 12 HZ1 LYS 12 5.184 -5.235 4.437 98 HZ2 LYS 12 HZ2 LYS 12 6.676 -5.081 3.799 99 HZ3 LYS 12 HZ3 LYS 12 6.219 -4.101 5.007 100 HN1 NH2 13 HN1 NH2 13 -2.002 -0.635 2.784 101 HN2 NH2 13 HN2 NH2 13 -1.186 -1.885 1.859 Start of MODEL 9 1 H1 ALA 1 H1 ALA 1 0.454 0.273 -0.110 2 H2 ALA 1 H2 ALA 1 -0.000 1.372 -1.233 3 H3 ALA 1 H3 ALA 1 -0.411 -0.203 -1.379 4 HA ALA 1 HA ALA 1 1.189 0.318 -3.019 5 HB1 ALA 1 HB1 ALA 1 3.005 1.079 -0.669 6 HB2 ALA 1 HB2 ALA 1 3.435 1.091 -2.379 7 HB3 ALA 1 HB3 ALA 1 2.220 2.230 -1.781 8 H TRP 2 H TRP 2 2.677 -1.292 -3.739 9 HA TRP 2 HA TRP 2 2.601 -3.752 -2.102 10 HB2 TRP 2 HB2 TRP 2 3.245 -3.088 -4.990 11 HB3 TRP 2 HB3 TRP 2 3.833 -4.585 -4.286 12 HD1 TRP 2 HD1 TRP 2 1.017 -3.471 -6.220 13 HE1 TRP 2 HE1 TRP 2 -0.885 -5.190 -6.127 14 HE3 TRP 2 HE3 TRP 2 2.494 -6.076 -2.093 15 HZ2 TRP 2 HZ2 TRP 2 -1.694 -7.413 -4.447 16 HZ3 TRP 2 HZ3 TRP 2 1.122 -8.013 -1.252 17 HH2 TRP 2 HH2 TRP 2 -0.882 -8.717 -2.420 18 H ALA 3 H ALA 3 4.459 -4.947 -1.483 19 HA ALA 3 HA ALA 3 7.114 -3.836 -2.176 20 HB1 ALA 3 HB1 ALA 3 6.532 -2.910 0.080 21 HB2 ALA 3 HB2 ALA 3 6.343 -4.561 0.693 22 HB3 ALA 3 HB3 ALA 3 7.934 -4.003 0.134 23 H TRP 4 H TRP 4 8.631 -5.402 -2.557 24 HA TRP 4 HA TRP 4 7.693 -8.227 -2.397 25 HB2 TRP 4 HB2 TRP 4 8.367 -7.409 -4.610 26 HB3 TRP 4 HB3 TRP 4 9.963 -6.934 -3.967 27 HD1 TRP 4 HD1 TRP 4 11.762 -8.611 -4.487 28 HE1 TRP 4 HE1 TRP 4 11.895 -10.993 -5.392 29 HE3 TRP 4 HE3 TRP 4 6.795 -9.805 -4.329 30 HZ2 TRP 4 HZ2 TRP 4 10.062 -13.124 -6.098 31 HZ3 TRP 4 HZ3 TRP 4 6.011 -12.033 -5.136 32 HH2 TRP 4 HH2 TRP 4 7.636 -13.672 -6.034 33 H GLU 5 H GLU 5 8.359 -9.400 -0.729 34 HA GLU 5 HA GLU 5 11.009 -8.791 0.523 35 HB2 GLU 5 HB2 GLU 5 8.319 -9.064 1.946 36 HB3 GLU 5 HB3 GLU 5 9.895 -8.994 2.739 37 HG2 GLU 5 HG2 GLU 5 10.250 -6.718 1.880 38 HG3 GLU 5 HG3 GLU 5 8.713 -6.789 0.997 39 H AIB 6 H AIB 6 12.198 -10.571 0.702 40 HB11 AIB 6 HB11 AIB 6 13.693 -13.721 0.601 41 HB12 AIB 6 HB12 AIB 6 13.512 -12.345 -0.498 42 HB13 AIB 6 HB13 AIB 6 13.901 -12.074 1.205 43 HB21 AIB 6 HB21 AIB 6 12.052 -14.146 2.373 44 HB22 AIB 6 HB22 AIB 6 12.249 -12.493 2.973 45 HB23 AIB 6 HB23 AIB 6 10.628 -13.116 2.587 46 H GLY 7 H GLY 7 11.206 -12.076 -1.599 47 HA2 GLY 7 HA2 GLY 7 10.690 -13.403 -3.460 48 HA3 GLY 7 HA3 GLY 7 10.796 -14.787 -2.534 49 H LYS 8 H LYS 8 8.619 -12.294 -1.295 50 HA LYS 8 HA LYS 8 6.297 -13.266 -2.864 51 HB2 LYS 8 HB2 LYS 8 4.882 -13.496 -0.827 52 HB3 LYS 8 HB3 LYS 8 6.151 -14.704 -0.892 53 HG2 LYS 8 HG2 LYS 8 7.490 -13.407 0.724 54 HG3 LYS 8 HG3 LYS 8 6.215 -12.170 0.781 55 HD2 LYS 8 HD2 LYS 8 4.625 -13.940 1.605 56 HD3 LYS 8 HD3 LYS 8 5.992 -15.064 1.675 57 HE2 LYS 8 HE2 LYS 8 5.714 -12.435 3.192 58 HE3 LYS 8 HE3 LYS 8 5.504 -14.051 3.883 59 HZ1 LYS 8 HZ1 LYS 8 8.033 -13.018 2.746 60 HZ2 LYS 8 HZ2 LYS 8 7.712 -13.117 4.334 61 HZ3 LYS 8 HZ3 LYS 8 7.841 -14.484 3.446 62 H TRP 9 H TRP 9 4.499 -11.780 -2.838 63 HA TRP 9 HA TRP 9 5.263 -8.970 -2.342 64 HB2 TRP 9 HB2 TRP 9 2.793 -10.298 -3.534 65 HB3 TRP 9 HB3 TRP 9 2.925 -8.565 -3.259 66 HD1 TRP 9 HD1 TRP 9 3.262 -10.843 -5.984 67 HE1 TRP 9 HE1 TRP 9 4.590 -9.825 -7.927 68 HE3 TRP 9 HE3 TRP 9 5.224 -6.782 -3.586 69 HZ2 TRP 9 HZ2 TRP 9 6.164 -7.470 -8.425 70 HZ3 TRP 9 HZ3 TRP 9 6.595 -5.099 -4.839 71 HH2 TRP 9 HH2 TRP 9 7.054 -5.431 -7.260 72 H ALA 10 H ALA 10 4.374 -7.608 -0.811 73 HA ALA 10 HA ALA 10 2.188 -8.611 0.920 74 HB1 ALA 10 HB1 ALA 10 4.187 -9.315 2.138 75 HB2 ALA 10 HB2 ALA 10 4.909 -7.701 1.976 76 HB3 ALA 10 HB3 ALA 10 3.451 -7.944 2.970 77 H TRP 11 H TRP 11 0.699 -7.043 1.105 78 HA TRP 11 HA TRP 11 1.288 -4.452 -0.123 79 HB2 TRP 11 HB2 TRP 11 -0.732 -5.632 -0.695 80 HB3 TRP 11 HB3 TRP 11 -1.273 -5.682 0.987 81 HD1 TRP 11 HD1 TRP 11 -2.804 -3.764 1.712 82 HE1 TRP 11 HE1 TRP 11 -3.787 -1.696 0.608 83 HE3 TRP 11 HE3 TRP 11 0.059 -3.713 -2.484 84 HZ2 TRP 11 HZ2 TRP 11 -3.420 -0.227 -1.877 85 HZ3 TRP 11 HZ3 TRP 11 -0.324 -2.052 -4.267 86 HH2 TRP 11 HH2 TRP 11 -2.060 -0.281 -3.974 87 H LYS 12 H LYS 12 1.013 -2.394 0.800 88 HA LYS 12 HA LYS 12 1.056 -2.313 3.795 89 HB2 LYS 12 HB2 LYS 12 2.632 -0.571 1.843 90 HB3 LYS 12 HB3 LYS 12 2.710 -0.487 3.603 91 HG2 LYS 12 HG2 LYS 12 3.592 -2.873 1.937 92 HG3 LYS 12 HG3 LYS 12 4.661 -1.606 2.532 93 HD2 LYS 12 HD2 LYS 12 4.060 -2.159 4.870 94 HD3 LYS 12 HD3 LYS 12 3.005 -3.476 4.318 95 HE2 LYS 12 HE2 LYS 12 5.961 -3.282 3.643 96 HE3 LYS 12 HE3 LYS 12 5.362 -4.119 5.078 97 HZ1 LYS 12 HZ1 LYS 12 5.724 -5.622 3.223 98 HZ2 LYS 12 HZ2 LYS 12 4.143 -5.624 3.653 99 HZ3 LYS 12 HZ3 LYS 12 4.624 -4.851 2.298 100 HN1 NH2 13 HN1 NH2 13 -0.060 -0.639 4.821 101 HN2 NH2 13 HN2 NH2 13 -1.074 0.499 3.943 Start of MODEL 10 1 H1 ALA 1 H1 ALA 1 -0.336 -0.118 -1.125 2 H2 ALA 1 H2 ALA 1 0.787 0.395 -0.080 3 H3 ALA 1 H3 ALA 1 0.167 1.418 -1.174 4 HA ALA 1 HA ALA 1 1.264 0.288 -2.986 5 HB1 ALA 1 HB1 ALA 1 2.368 2.207 -1.881 6 HB2 ALA 1 HB2 ALA 1 3.107 1.121 -0.691 7 HB3 ALA 1 HB3 ALA 1 3.565 1.030 -2.406 8 H TRP 2 H TRP 2 2.627 -1.364 -3.703 9 HA TRP 2 HA TRP 2 2.639 -3.792 -2.019 10 HB2 TRP 2 HB2 TRP 2 3.245 -3.178 -4.929 11 HB3 TRP 2 HB3 TRP 2 3.795 -4.663 -4.236 12 HD1 TRP 2 HD1 TRP 2 0.998 -3.517 -6.152 13 HE1 TRP 2 HE1 TRP 2 -0.993 -5.129 -5.987 14 HE3 TRP 2 HE3 TRP 2 2.484 -6.143 -2.053 15 HZ2 TRP 2 HZ2 TRP 2 -1.779 -7.373 -4.314 16 HZ3 TRP 2 HZ3 TRP 2 1.124 -8.096 -1.220 17 HH2 TRP 2 HH2 TRP 2 -0.957 -8.711 -2.343 18 H ALA 3 H ALA 3 4.507 -4.944 -1.413 19 HA ALA 3 HA ALA 3 7.138 -3.875 -2.260 20 HB1 ALA 3 HB1 ALA 3 6.690 -2.879 -0.022 21 HB2 ALA 3 HB2 ALA 3 6.443 -4.498 0.646 22 HB3 ALA 3 HB3 ALA 3 8.044 -4.014 0.028 23 H TRP 4 H TRP 4 8.617 -5.458 -2.691 24 HA TRP 4 HA TRP 4 7.700 -8.276 -2.420 25 HB2 TRP 4 HB2 TRP 4 8.523 -7.455 -4.591 26 HB3 TRP 4 HB3 TRP 4 10.071 -7.056 -3.912 27 HD1 TRP 4 HD1 TRP 4 11.826 -8.777 -4.343 28 HE1 TRP 4 HE1 TRP 4 11.935 -11.189 -5.207 29 HE3 TRP 4 HE3 TRP 4 6.848 -9.837 -4.270 30 HZ2 TRP 4 HZ2 TRP 4 10.058 -13.251 -5.957 31 HZ3 TRP 4 HZ3 TRP 4 6.009 -12.059 -5.057 32 HH2 TRP 4 HH2 TRP 4 7.604 -13.729 -5.962 33 H GLU 5 H GLU 5 8.317 -9.404 -0.674 34 HA GLU 5 HA GLU 5 10.848 -8.670 0.735 35 HB2 GLU 5 HB2 GLU 5 8.875 -7.395 1.645 36 HB3 GLU 5 HB3 GLU 5 8.087 -8.923 2.011 37 HG2 GLU 5 HG2 GLU 5 10.034 -9.433 3.546 38 HG3 GLU 5 HG3 GLU 5 10.682 -7.846 3.198 39 H AIB 6 H AIB 6 12.004 -10.494 0.921 40 HB11 AIB 6 HB11 AIB 6 13.346 -12.313 0.019 41 HB12 AIB 6 HB12 AIB 6 13.615 -12.081 1.759 42 HB13 AIB 6 HB13 AIB 6 13.386 -13.710 1.092 43 HB21 AIB 6 HB21 AIB 6 10.216 -12.979 2.874 44 HB22 AIB 6 HB22 AIB 6 11.669 -13.990 2.826 45 HB23 AIB 6 HB23 AIB 6 11.776 -12.287 3.344 46 H GLY 7 H GLY 7 11.208 -12.093 -1.317 47 HA2 GLY 7 HA2 GLY 7 10.723 -13.406 -3.170 48 HA3 GLY 7 HA3 GLY 7 10.744 -14.837 -2.116 49 H LYS 8 H LYS 8 8.625 -12.166 -1.301 50 HA LYS 8 HA LYS 8 6.316 -13.232 -2.796 51 HB2 LYS 8 HB2 LYS 8 4.943 -13.404 -0.656 52 HB3 LYS 8 HB3 LYS 8 6.140 -14.651 -0.836 53 HG2 LYS 8 HG2 LYS 8 7.675 -13.495 0.684 54 HG3 LYS 8 HG3 LYS 8 6.569 -12.116 0.793 55 HD2 LYS 8 HD2 LYS 8 4.981 -13.451 2.036 56 HD3 LYS 8 HD3 LYS 8 5.886 -14.941 1.692 57 HE2 LYS 8 HE2 LYS 8 6.241 -14.084 4.030 58 HE3 LYS 8 HE3 LYS 8 7.712 -14.259 3.083 59 HZ1 LYS 8 HZ1 LYS 8 6.336 -11.685 3.488 60 HZ2 LYS 8 HZ2 LYS 8 7.703 -12.139 4.263 61 HZ3 LYS 8 HZ3 LYS 8 7.713 -11.900 2.651 62 H TRP 9 H TRP 9 4.494 -11.797 -2.799 63 HA TRP 9 HA TRP 9 5.251 -8.978 -2.403 64 HB2 TRP 9 HB2 TRP 9 2.813 -10.362 -3.595 65 HB3 TRP 9 HB3 TRP 9 2.874 -8.650 -3.301 66 HD1 TRP 9 HD1 TRP 9 3.318 -10.841 -6.052 67 HE1 TRP 9 HE1 TRP 9 4.695 -9.845 -7.959 68 HE3 TRP 9 HE3 TRP 9 5.228 -6.786 -3.598 69 HZ2 TRP 9 HZ2 TRP 9 6.393 -7.554 -8.380 70 HZ3 TRP 9 HZ3 TRP 9 6.645 -5.136 -4.845 71 HH2 TRP 9 HH2 TRP 9 7.234 -5.537 -7.204 72 H ALA 10 H ALA 10 4.362 -7.595 -0.929 73 HA ALA 10 HA ALA 10 2.238 -8.575 0.901 74 HB1 ALA 10 HB1 ALA 10 3.581 -7.757 2.894 75 HB2 ALA 10 HB2 ALA 10 4.316 -9.148 2.064 76 HB3 ALA 10 HB3 ALA 10 4.957 -7.500 1.823 77 H TRP 11 H TRP 11 0.749 -7.016 1.304 78 HA TRP 11 HA TRP 11 1.211 -4.411 -0.019 79 HB2 TRP 11 HB2 TRP 11 -0.780 -5.719 -0.564 80 HB3 TRP 11 HB3 TRP 11 -1.306 -5.698 1.120 81 HD1 TRP 11 HD1 TRP 11 -2.849 -3.799 1.829 82 HE1 TRP 11 HE1 TRP 11 -3.804 -1.705 0.715 83 HE3 TRP 11 HE3 TRP 11 0.048 -3.749 -2.356 84 HZ2 TRP 11 HZ2 TRP 11 -3.380 -0.212 -1.714 85 HZ3 TRP 11 HZ3 TRP 11 -0.298 -2.020 -4.117 86 HH2 TRP 11 HH2 TRP 11 -1.986 -0.247 -3.808 87 H LYS 12 H LYS 12 1.694 -2.610 1.032 88 HA LYS 12 HA LYS 12 1.797 -2.734 3.987 89 HB2 LYS 12 HB2 LYS 12 2.996 -0.734 2.022 90 HB3 LYS 12 HB3 LYS 12 3.366 -0.796 3.736 91 HG2 LYS 12 HG2 LYS 12 4.017 -2.986 1.728 92 HG3 LYS 12 HG3 LYS 12 5.136 -1.773 2.373 93 HD2 LYS 12 HD2 LYS 12 4.796 -2.670 4.655 94 HD3 LYS 12 HD3 LYS 12 3.755 -3.955 3.994 95 HE2 LYS 12 HE2 LYS 12 5.604 -4.788 2.636 96 HE3 LYS 12 HE3 LYS 12 6.647 -3.486 3.184 97 HZ1 LYS 12 HZ1 LYS 12 7.046 -5.545 4.437 98 HZ2 LYS 12 HZ2 LYS 12 6.490 -4.408 5.439 99 HZ3 LYS 12 HZ3 LYS 12 5.504 -5.614 4.926 100 HN1 NH2 13 HN1 NH2 13 -0.561 -1.685 1.912 101 HN2 NH2 13 HN2 NH2 13 -1.153 -0.294 2.813 Start of MODEL 11 1 H1 ALA 1 H1 ALA 1 -0.463 -0.360 -1.114 2 H2 ALA 1 H2 ALA 1 0.580 0.183 0.004 3 H3 ALA 1 H3 ALA 1 -0.043 1.210 -1.073 4 HA ALA 1 HA ALA 1 1.202 0.229 -2.875 5 HB1 ALA 1 HB1 ALA 1 2.909 1.057 -0.461 6 HB2 ALA 1 HB2 ALA 1 3.434 1.042 -2.161 7 HB3 ALA 1 HB3 ALA 1 2.184 2.168 -1.623 8 H TRP 2 H TRP 2 2.633 -1.365 -3.634 9 HA TRP 2 HA TRP 2 2.670 -3.838 -2.011 10 HB2 TRP 2 HB2 TRP 2 3.225 -3.141 -4.908 11 HB3 TRP 2 HB3 TRP 2 3.791 -4.660 -4.254 12 HD1 TRP 2 HD1 TRP 2 0.946 -3.396 -6.056 13 HE1 TRP 2 HE1 TRP 2 -1.072 -5.009 -5.902 14 HE3 TRP 2 HE3 TRP 2 2.473 -6.162 -2.076 15 HZ2 TRP 2 HZ2 TRP 2 -1.816 -7.359 -4.349 16 HZ3 TRP 2 HZ3 TRP 2 1.082 -8.139 -1.281 17 HH2 TRP 2 HH2 TRP 2 -0.983 -8.721 -2.395 18 H ALA 3 H ALA 3 4.546 -4.966 -1.423 19 HA ALA 3 HA ALA 3 7.155 -3.830 -2.238 20 HB1 ALA 3 HB1 ALA 3 6.698 -2.895 0.012 21 HB2 ALA 3 HB2 ALA 3 6.456 -4.528 0.658 22 HB3 ALA 3 HB3 ALA 3 8.053 -4.049 0.063 23 H TRP 4 H TRP 4 8.756 -5.403 -2.497 24 HA TRP 4 HA TRP 4 7.746 -8.210 -2.490 25 HB2 TRP 4 HB2 TRP 4 8.436 -7.219 -4.663 26 HB3 TRP 4 HB3 TRP 4 10.038 -6.901 -4.007 27 HD1 TRP 4 HD1 TRP 4 11.697 -8.525 -4.894 28 HE1 TRP 4 HE1 TRP 4 11.722 -10.915 -5.845 29 HE3 TRP 4 HE3 TRP 4 6.798 -9.687 -4.187 30 HZ2 TRP 4 HZ2 TRP 4 9.759 -12.968 -6.463 31 HZ3 TRP 4 HZ3 TRP 4 5.892 -11.915 -4.921 32 HH2 TRP 4 HH2 TRP 4 7.345 -13.499 -6.097 33 H GLU 5 H GLU 5 8.432 -9.478 -0.872 34 HA GLU 5 HA GLU 5 11.150 -9.018 0.313 35 HB2 GLU 5 HB2 GLU 5 8.516 -9.224 1.815 36 HB3 GLU 5 HB3 GLU 5 10.125 -9.264 2.553 37 HG2 GLU 5 HG2 GLU 5 10.570 -6.969 1.702 38 HG3 GLU 5 HG3 GLU 5 8.919 -6.909 1.066 39 H AIB 6 H AIB 6 12.236 -10.898 0.663 40 HB11 AIB 6 HB11 AIB 6 13.509 -14.146 0.491 41 HB12 AIB 6 HB12 AIB 6 13.563 -12.672 -0.488 42 HB13 AIB 6 HB13 AIB 6 13.730 -12.571 1.284 43 HB21 AIB 6 HB21 AIB 6 11.682 -14.538 2.129 44 HB22 AIB 6 HB22 AIB 6 11.917 -12.908 2.784 45 HB23 AIB 6 HB23 AIB 6 10.315 -13.414 2.239 46 H GLY 7 H GLY 7 11.221 -12.185 -1.802 47 HA2 GLY 7 HA2 GLY 7 10.522 -13.242 -3.761 48 HA3 GLY 7 HA3 GLY 7 10.617 -14.807 -2.938 49 H LYS 8 H LYS 8 8.716 -12.298 -1.410 50 HA LYS 8 HA LYS 8 6.163 -13.332 -2.595 51 HB2 LYS 8 HB2 LYS 8 6.767 -12.995 0.383 52 HB3 LYS 8 HB3 LYS 8 5.172 -13.324 -0.298 53 HG2 LYS 8 HG2 LYS 8 5.930 -15.483 -1.156 54 HG3 LYS 8 HG3 LYS 8 7.566 -15.193 -0.545 55 HD2 LYS 8 HD2 LYS 8 5.077 -15.366 1.195 56 HD3 LYS 8 HD3 LYS 8 6.191 -16.700 0.874 57 HE2 LYS 8 HE2 LYS 8 8.079 -15.370 1.834 58 HE3 LYS 8 HE3 LYS 8 6.962 -14.071 2.202 59 HZ1 LYS 8 HZ1 LYS 8 5.747 -15.659 3.668 60 HZ2 LYS 8 HZ2 LYS 8 6.843 -16.808 3.340 61 HZ3 LYS 8 HZ3 LYS 8 7.289 -15.464 4.152 62 H TRP 9 H TRP 9 4.443 -11.849 -2.652 63 HA TRP 9 HA TRP 9 5.243 -9.003 -2.395 64 HB2 TRP 9 HB2 TRP 9 2.815 -10.428 -3.558 65 HB3 TRP 9 HB3 TRP 9 2.834 -8.708 -3.263 66 HD1 TRP 9 HD1 TRP 9 3.345 -10.868 -6.042 67 HE1 TRP 9 HE1 TRP 9 4.716 -9.780 -7.921 68 HE3 TRP 9 HE3 TRP 9 5.103 -6.802 -3.499 69 HZ2 TRP 9 HZ2 TRP 9 6.272 -7.371 -8.311 70 HZ3 TRP 9 HZ3 TRP 9 6.485 -5.089 -4.667 71 HH2 TRP 9 HH2 TRP 9 7.062 -5.350 -7.020 72 H ALA 10 H ALA 10 4.316 -7.570 -0.948 73 HA ALA 10 HA ALA 10 2.240 -8.556 0.910 74 HB1 ALA 10 HB1 ALA 10 3.539 -7.743 2.878 75 HB2 ALA 10 HB2 ALA 10 4.422 -9.025 2.019 76 HB3 ALA 10 HB3 ALA 10 4.893 -7.329 1.802 77 H TRP 11 H TRP 11 0.732 -7.024 1.336 78 HA TRP 11 HA TRP 11 1.108 -4.427 -0.037 79 HB2 TRP 11 HB2 TRP 11 -0.833 -5.796 -0.569 80 HB3 TRP 11 HB3 TRP 11 -1.367 -5.811 1.102 81 HD1 TRP 11 HD1 TRP 11 -3.133 -4.059 1.629 82 HE1 TRP 11 HE1 TRP 11 -4.147 -1.999 0.445 83 HE3 TRP 11 HE3 TRP 11 0.089 -3.749 -2.293 84 HZ2 TRP 11 HZ2 TRP 11 -3.578 -0.404 -1.911 85 HZ3 TRP 11 HZ3 TRP 11 -0.228 -2.034 -4.067 86 HH2 TRP 11 HH2 TRP 11 -2.066 -0.359 -3.885 87 H LYS 12 H LYS 12 1.287 -2.521 0.925 88 HA LYS 12 HA LYS 12 1.140 -2.452 3.919 89 HB2 LYS 12 HB2 LYS 12 2.643 -0.530 2.110 90 HB3 LYS 12 HB3 LYS 12 2.848 -0.754 3.844 91 HG2 LYS 12 HG2 LYS 12 3.653 -2.747 1.668 92 HG3 LYS 12 HG3 LYS 12 4.713 -1.648 2.531 93 HD2 LYS 12 HD2 LYS 12 4.311 -2.800 4.639 94 HD3 LYS 12 HD3 LYS 12 3.139 -3.880 3.859 95 HE2 LYS 12 HE2 LYS 12 4.908 -4.713 2.336 96 HE3 LYS 12 HE3 LYS 12 6.056 -3.557 3.003 97 HZ1 LYS 12 HZ1 LYS 12 6.381 -5.733 3.957 98 HZ2 LYS 12 HZ2 LYS 12 5.930 -4.713 5.126 99 HZ3 LYS 12 HZ3 LYS 12 4.857 -5.801 4.511 100 HN1 NH2 13 HN1 NH2 13 0.024 -0.792 4.991 101 HN2 NH2 13 HN2 NH2 13 -0.939 0.407 4.131 Start of MODEL 12 1 H1 ALA 1 H1 ALA 1 -0.475 -0.295 -1.437 2 H2 ALA 1 H2 ALA 1 0.360 0.069 -0.107 3 H3 ALA 1 H3 ALA 1 0.000 1.251 -1.172 4 HA ALA 1 HA ALA 1 1.536 0.389 -2.774 5 HB1 ALA 1 HB1 ALA 1 2.310 2.099 -1.221 6 HB2 ALA 1 HB2 ALA 1 2.649 0.869 0.011 7 HB3 ALA 1 HB3 ALA 1 3.602 0.929 -1.496 8 H TRP 2 H TRP 2 2.804 -1.259 -3.520 9 HA TRP 2 HA TRP 2 2.687 -3.811 -2.026 10 HB2 TRP 2 HB2 TRP 2 3.325 -2.987 -4.875 11 HB3 TRP 2 HB3 TRP 2 3.868 -4.534 -4.302 12 HD1 TRP 2 HD1 TRP 2 1.098 -3.296 -6.178 13 HE1 TRP 2 HE1 TRP 2 -0.912 -4.913 -6.133 14 HE3 TRP 2 HE3 TRP 2 2.508 -6.157 -2.217 15 HZ2 TRP 2 HZ2 TRP 2 -1.780 -7.186 -4.557 16 HZ3 TRP 2 HZ3 TRP 2 1.066 -8.066 -1.445 17 HH2 TRP 2 HH2 TRP 2 -1.023 -8.605 -2.617 18 H ALA 3 H ALA 3 4.522 -4.994 -1.408 19 HA ALA 3 HA ALA 3 7.193 -3.887 -2.097 20 HB1 ALA 3 HB1 ALA 3 7.965 -4.347 0.247 21 HB2 ALA 3 HB2 ALA 3 6.749 -3.067 0.163 22 HB3 ALA 3 HB3 ALA 3 6.292 -4.688 0.720 23 H TRP 4 H TRP 4 8.708 -5.407 -2.581 24 HA TRP 4 HA TRP 4 7.813 -8.267 -2.509 25 HB2 TRP 4 HB2 TRP 4 8.241 -7.247 -4.734 26 HB3 TRP 4 HB3 TRP 4 9.896 -6.898 -4.243 27 HD1 TRP 4 HD1 TRP 4 11.552 -8.561 -5.200 28 HE1 TRP 4 HE1 TRP 4 11.483 -10.927 -6.176 29 HE3 TRP 4 HE3 TRP 4 6.700 -9.724 -4.155 30 HZ2 TRP 4 HZ2 TRP 4 9.531 -12.992 -6.647 31 HZ3 TRP 4 HZ3 TRP 4 5.758 -11.951 -4.836 32 HH2 TRP 4 HH2 TRP 4 7.158 -13.570 -6.073 33 H GLU 5 H GLU 5 8.759 -9.553 -1.053 34 HA GLU 5 HA GLU 5 11.632 -9.179 -0.360 35 HB2 GLU 5 HB2 GLU 5 10.263 -7.786 1.220 36 HB3 GLU 5 HB3 GLU 5 9.420 -9.235 1.730 37 HG2 GLU 5 HG2 GLU 5 11.565 -10.191 2.572 38 HG3 GLU 5 HG3 GLU 5 12.422 -8.774 1.977 39 H AIB 6 H AIB 6 12.662 -11.073 0.046 40 HB11 AIB 6 HB11 AIB 6 14.143 -12.843 0.597 41 HB12 AIB 6 HB12 AIB 6 13.743 -14.410 -0.088 42 HB13 AIB 6 HB13 AIB 6 13.773 -12.996 -1.154 43 HB21 AIB 6 HB21 AIB 6 10.727 -13.473 1.855 44 HB22 AIB 6 HB22 AIB 6 12.055 -14.615 1.699 45 HB23 AIB 6 HB23 AIB 6 12.371 -12.971 2.297 46 H GLY 7 H GLY 7 11.330 -12.310 -2.198 47 HA2 GLY 7 HA2 GLY 7 10.332 -13.298 -4.056 48 HA3 GLY 7 HA3 GLY 7 10.538 -14.875 -3.279 49 H LYS 8 H LYS 8 8.802 -12.305 -1.586 50 HA LYS 8 HA LYS 8 6.153 -13.380 -2.461 51 HB2 LYS 8 HB2 LYS 8 6.848 -14.439 -0.285 52 HB3 LYS 8 HB3 LYS 8 6.925 -12.836 0.451 53 HG2 LYS 8 HG2 LYS 8 4.503 -12.515 -0.115 54 HG3 LYS 8 HG3 LYS 8 4.456 -14.177 -0.740 55 HD2 LYS 8 HD2 LYS 8 4.932 -15.058 1.472 56 HD3 LYS 8 HD3 LYS 8 5.207 -13.436 2.121 57 HE2 LYS 8 HE2 LYS 8 2.567 -14.351 0.899 58 HE3 LYS 8 HE3 LYS 8 2.910 -14.420 2.616 59 HZ1 LYS 8 HZ1 LYS 8 2.869 -11.944 1.002 60 HZ2 LYS 8 HZ2 LYS 8 1.717 -12.407 2.040 61 HZ3 LYS 8 HZ3 LYS 8 3.183 -11.995 2.621 62 H TRP 9 H TRP 9 4.506 -11.879 -2.582 63 HA TRP 9 HA TRP 9 5.240 -9.017 -2.332 64 HB2 TRP 9 HB2 TRP 9 2.799 -10.481 -3.421 65 HB3 TRP 9 HB3 TRP 9 2.827 -8.755 -3.129 66 HD1 TRP 9 HD1 TRP 9 3.235 -10.988 -5.874 67 HE1 TRP 9 HE1 TRP 9 4.515 -9.926 -7.846 68 HE3 TRP 9 HE3 TRP 9 5.011 -6.832 -3.513 69 HZ2 TRP 9 HZ2 TRP 9 5.965 -7.517 -8.359 70 HZ3 TRP 9 HZ3 TRP 9 6.340 -5.141 -4.758 71 HH2 TRP 9 HH2 TRP 9 6.829 -5.452 -7.161 72 H ALA 10 H ALA 10 4.243 -7.546 -0.953 73 HA ALA 10 HA ALA 10 2.144 -8.498 0.903 74 HB1 ALA 10 HB1 ALA 10 3.377 -7.623 2.879 75 HB2 ALA 10 HB2 ALA 10 4.287 -8.921 2.103 76 HB3 ALA 10 HB3 ALA 10 4.786 -7.251 1.853 77 H TRP 11 H TRP 11 0.674 -6.911 1.421 78 HA TRP 11 HA TRP 11 1.092 -4.309 0.025 79 HB2 TRP 11 HB2 TRP 11 -0.789 -5.707 -0.739 80 HB3 TRP 11 HB3 TRP 11 -1.444 -5.746 0.884 81 HD1 TRP 11 HD1 TRP 11 -3.174 -3.900 1.422 82 HE1 TRP 11 HE1 TRP 11 -4.124 -1.871 0.207 83 HE3 TRP 11 HE3 TRP 11 0.130 -3.671 -2.442 84 HZ2 TRP 11 HZ2 TRP 11 -3.596 -0.390 -2.209 85 HZ3 TRP 11 HZ3 TRP 11 -0.109 -1.941 -4.215 86 HH2 TRP 11 HH2 TRP 11 -1.985 -0.321 -4.131 87 H LYS 12 H LYS 12 1.049 -2.413 1.130 88 HA LYS 12 HA LYS 12 0.116 -2.337 3.955 89 HB2 LYS 12 HB2 LYS 12 2.259 -1.384 4.736 90 HB3 LYS 12 HB3 LYS 12 2.485 -2.993 4.097 91 HG2 LYS 12 HG2 LYS 12 3.361 -2.043 1.950 92 HG3 LYS 12 HG3 LYS 12 3.165 -0.418 2.631 93 HD2 LYS 12 HD2 LYS 12 4.702 -1.036 4.500 94 HD3 LYS 12 HD3 LYS 12 4.942 -2.625 3.758 95 HE2 LYS 12 HE2 LYS 12 5.769 -1.559 1.665 96 HE3 LYS 12 HE3 LYS 12 5.576 0.030 2.405 97 HZ1 LYS 12 HZ1 LYS 12 7.180 -0.625 4.121 98 HZ2 LYS 12 HZ2 LYS 12 7.431 -2.060 3.381 99 HZ3 LYS 12 HZ3 LYS 12 7.843 -0.677 2.636 100 HN1 NH2 13 HN1 NH2 13 -0.082 -0.131 4.798 101 HN2 NH2 13 HN2 NH2 13 -0.303 1.197 3.663 Start of MODEL 13 1 H1 ALA 1 H1 ALA 1 0.661 0.195 0.170 2 H2 ALA 1 H2 ALA 1 0.134 1.241 -0.953 3 H3 ALA 1 H3 ALA 1 -0.233 -0.350 -1.065 4 HA ALA 1 HA ALA 1 1.315 0.285 -2.764 5 HB1 ALA 1 HB1 ALA 1 2.369 2.135 -1.485 6 HB2 ALA 1 HB2 ALA 1 3.131 0.955 -0.395 7 HB3 ALA 1 HB3 ALA 1 3.581 1.000 -2.109 8 H TRP 2 H TRP 2 2.616 -1.334 -3.616 9 HA TRP 2 HA TRP 2 2.655 -3.847 -2.080 10 HB2 TRP 2 HB2 TRP 2 3.241 -3.067 -4.954 11 HB3 TRP 2 HB3 TRP 2 3.786 -4.605 -4.323 12 HD1 TRP 2 HD1 TRP 2 0.922 -3.407 -6.171 13 HE1 TRP 2 HE1 TRP 2 -1.058 -5.027 -5.995 14 HE3 TRP 2 HE3 TRP 2 2.522 -6.161 -2.184 15 HZ2 TRP 2 HZ2 TRP 2 -1.839 -7.260 -4.334 16 HZ3 TRP 2 HZ3 TRP 2 1.135 -8.074 -1.326 17 HH2 TRP 2 HH2 TRP 2 -0.982 -8.636 -2.372 18 H ALA 3 H ALA 3 4.455 -4.958 -1.373 19 HA ALA 3 HA ALA 3 7.140 -3.865 -2.064 20 HB1 ALA 3 HB1 ALA 3 6.564 -3.064 0.224 21 HB2 ALA 3 HB2 ALA 3 6.236 -4.728 0.733 22 HB3 ALA 3 HB3 ALA 3 7.888 -4.244 0.273 23 H TRP 4 H TRP 4 8.683 -5.408 -2.482 24 HA TRP 4 HA TRP 4 7.729 -8.241 -2.504 25 HB2 TRP 4 HB2 TRP 4 8.392 -7.245 -4.679 26 HB3 TRP 4 HB3 TRP 4 9.999 -6.897 -3.993 27 HD1 TRP 4 HD1 TRP 4 11.693 -8.547 -4.901 28 HE1 TRP 4 HE1 TRP 4 11.673 -10.920 -5.863 29 HE3 TRP 4 HE3 TRP 4 6.742 -9.677 -4.281 30 HZ2 TRP 4 HZ2 TRP 4 9.771 -13.000 -6.383 31 HZ3 TRP 4 HZ3 TRP 4 5.874 -11.917 -4.934 32 HH2 TRP 4 HH2 TRP 4 7.374 -13.553 -6.050 33 H GLU 5 H GLU 5 8.346 -9.345 -0.760 34 HA GLU 5 HA GLU 5 11.063 -8.835 0.395 35 HB2 GLU 5 HB2 GLU 5 8.417 -9.152 1.870 36 HB3 GLU 5 HB3 GLU 5 9.992 -9.060 2.661 37 HG2 GLU 5 HG2 GLU 5 10.340 -6.792 1.749 38 HG3 GLU 5 HG3 GLU 5 8.779 -6.834 0.951 39 H AIB 6 H AIB 6 12.215 -10.633 0.707 40 HB11 AIB 6 HB11 AIB 6 13.857 -12.196 1.260 41 HB12 AIB 6 HB12 AIB 6 13.691 -13.818 0.602 42 HB13 AIB 6 HB13 AIB 6 13.608 -12.427 -0.478 43 HB21 AIB 6 HB21 AIB 6 12.073 -12.653 2.893 44 HB22 AIB 6 HB22 AIB 6 10.488 -13.241 2.374 45 HB23 AIB 6 HB23 AIB 6 11.919 -14.286 2.234 46 H GLY 7 H GLY 7 11.212 -12.012 -1.720 47 HA2 GLY 7 HA2 GLY 7 10.537 -13.129 -3.620 48 HA3 GLY 7 HA3 GLY 7 10.696 -14.674 -2.770 49 H LYS 8 H LYS 8 8.710 -12.121 -1.378 50 HA LYS 8 HA LYS 8 6.204 -13.283 -2.492 51 HB2 LYS 8 HB2 LYS 8 6.637 -14.449 -0.349 52 HB3 LYS 8 HB3 LYS 8 6.837 -12.912 0.479 53 HG2 LYS 8 HG2 LYS 8 4.717 -13.794 1.065 54 HG3 LYS 8 HG3 LYS 8 4.444 -12.369 0.090 55 HD2 LYS 8 HD2 LYS 8 3.964 -13.812 -1.902 56 HD3 LYS 8 HD3 LYS 8 4.316 -15.235 -0.918 57 HE2 LYS 8 HE2 LYS 8 1.958 -15.093 -0.911 58 HE3 LYS 8 HE3 LYS 8 2.431 -14.436 0.656 59 HZ1 LYS 8 HZ1 LYS 8 2.208 -12.185 -0.402 60 HZ2 LYS 8 HZ2 LYS 8 1.618 -12.894 -1.747 61 HZ3 LYS 8 HZ3 LYS 8 0.797 -12.984 -0.344 62 H TRP 9 H TRP 9 4.594 -11.804 -2.841 63 HA TRP 9 HA TRP 9 5.189 -8.949 -2.452 64 HB2 TRP 9 HB2 TRP 9 2.884 -10.504 -3.684 65 HB3 TRP 9 HB3 TRP 9 2.786 -8.780 -3.389 66 HD1 TRP 9 HD1 TRP 9 3.352 -10.887 -6.162 67 HE1 TRP 9 HE1 TRP 9 4.767 -9.795 -8.004 68 HE3 TRP 9 HE3 TRP 9 5.080 -6.854 -3.563 69 HZ2 TRP 9 HZ2 TRP 9 6.335 -7.394 -8.355 70 HZ3 TRP 9 HZ3 TRP 9 6.452 -5.091 -4.744 71 HH2 TRP 9 HH2 TRP 9 7.103 -5.395 -7.088 72 H ALA 10 H ALA 10 4.387 -7.638 -0.908 73 HA ALA 10 HA ALA 10 2.158 -8.586 0.815 74 HB1 ALA 10 HB1 ALA 10 4.260 -9.210 2.002 75 HB2 ALA 10 HB2 ALA 10 4.835 -7.549 1.872 76 HB3 ALA 10 HB3 ALA 10 3.391 -7.928 2.855 77 H TRP 11 H TRP 11 0.728 -6.981 1.303 78 HA TRP 11 HA TRP 11 1.246 -4.379 -0.001 79 HB2 TRP 11 HB2 TRP 11 -0.729 -5.620 -0.608 80 HB3 TRP 11 HB3 TRP 11 -1.309 -5.660 1.077 81 HD1 TRP 11 HD1 TRP 11 -2.892 -3.796 1.771 82 HE1 TRP 11 HE1 TRP 11 -3.813 -1.674 0.673 83 HE3 TRP 11 HE3 TRP 11 0.070 -3.721 -2.364 84 HZ2 TRP 11 HZ2 TRP 11 -3.312 -0.135 -1.732 85 HZ3 TRP 11 HZ3 TRP 11 -0.199 -1.963 -4.086 86 HH2 TRP 11 HH2 TRP 11 -1.901 -0.173 -3.795 87 H LYS 12 H LYS 12 1.701 -2.577 1.088 88 HA LYS 12 HA LYS 12 1.299 -2.572 4.059 89 HB2 LYS 12 HB2 LYS 12 3.673 -1.559 2.431 90 HB3 LYS 12 HB3 LYS 12 3.530 -1.432 4.176 91 HG2 LYS 12 HG2 LYS 12 3.718 -4.037 2.601 92 HG3 LYS 12 HG3 LYS 12 5.051 -3.251 3.441 93 HD2 LYS 12 HD2 LYS 12 3.869 -3.532 5.617 94 HD3 LYS 12 HD3 LYS 12 2.524 -4.293 4.792 95 HE2 LYS 12 HE2 LYS 12 3.798 -5.999 5.780 96 HE3 LYS 12 HE3 LYS 12 3.956 -6.138 4.041 97 HZ1 LYS 12 HZ1 LYS 12 6.172 -5.364 4.129 98 HZ2 LYS 12 HZ2 LYS 12 6.029 -4.786 5.664 99 HZ3 LYS 12 HZ3 LYS 12 6.074 -6.384 5.364 100 HN1 NH2 13 HN1 NH2 13 1.270 -0.410 5.087 101 HN2 NH2 13 HN2 NH2 13 0.645 0.944 4.162 Start of MODEL 14 1 H1 ALA 1 H1 ALA 1 -0.347 -0.448 -0.755 2 H2 ALA 1 H2 ALA 1 0.791 -0.060 0.330 3 H3 ALA 1 H3 ALA 1 0.093 1.096 -0.568 4 HA ALA 1 HA ALA 1 1.187 0.238 -2.571 5 HB1 ALA 1 HB1 ALA 1 3.007 1.038 -0.237 6 HB2 ALA 1 HB2 ALA 1 3.452 1.068 -1.951 7 HB3 ALA 1 HB3 ALA 1 2.177 2.139 -1.334 8 H TRP 2 H TRP 2 2.491 -1.314 -3.531 9 HA TRP 2 HA TRP 2 2.686 -3.843 -2.060 10 HB2 TRP 2 HB2 TRP 2 3.121 -2.958 -4.930 11 HB3 TRP 2 HB3 TRP 2 3.809 -4.467 -4.380 12 HD1 TRP 2 HD1 TRP 2 0.900 -3.386 -6.092 13 HE1 TRP 2 HE1 TRP 2 -1.060 -5.022 -5.910 14 HE3 TRP 2 HE3 TRP 2 2.565 -6.127 -2.121 15 HZ2 TRP 2 HZ2 TRP 2 -1.777 -7.331 -4.271 16 HZ3 TRP 2 HZ3 TRP 2 1.237 -8.071 -1.269 17 HH2 TRP 2 HH2 TRP 2 -0.878 -8.698 -2.349 18 H ALA 3 H ALA 3 4.512 -4.930 -1.429 19 HA ALA 3 HA ALA 3 7.155 -3.832 -2.223 20 HB1 ALA 3 HB1 ALA 3 6.375 -4.537 0.648 21 HB2 ALA 3 HB2 ALA 3 7.997 -4.049 0.075 22 HB3 ALA 3 HB3 ALA 3 6.654 -2.899 0.026 23 H TRP 4 H TRP 4 8.676 -5.403 -2.627 24 HA TRP 4 HA TRP 4 7.726 -8.222 -2.512 25 HB2 TRP 4 HB2 TRP 4 8.513 -7.315 -4.674 26 HB3 TRP 4 HB3 TRP 4 10.085 -6.953 -3.947 27 HD1 TRP 4 HD1 TRP 4 11.798 -8.642 -4.647 28 HE1 TRP 4 HE1 TRP 4 11.833 -11.058 -5.552 29 HE3 TRP 4 HE3 TRP 4 6.870 -9.759 -4.134 30 HZ2 TRP 4 HZ2 TRP 4 9.931 -13.110 -6.164 31 HZ3 TRP 4 HZ3 TRP 4 5.978 -11.978 -4.930 32 HH2 TRP 4 HH2 TRP 4 7.500 -13.652 -5.899 33 H GLU 5 H GLU 5 8.371 -9.479 -0.881 34 HA GLU 5 HA GLU 5 10.950 -8.915 0.507 35 HB2 GLU 5 HB2 GLU 5 9.074 -7.625 1.555 36 HB3 GLU 5 HB3 GLU 5 8.227 -9.149 1.862 37 HG2 GLU 5 HG2 GLU 5 10.126 -9.869 3.302 38 HG3 GLU 5 HG3 GLU 5 10.912 -8.319 3.046 39 H AIB 6 H AIB 6 12.020 -10.754 1.026 40 HB11 AIB 6 HB11 AIB 6 13.412 -12.641 0.034 41 HB12 AIB 6 HB12 AIB 6 13.511 -12.381 1.793 42 HB13 AIB 6 HB13 AIB 6 13.335 -14.014 1.132 43 HB21 AIB 6 HB21 AIB 6 11.396 -14.299 2.680 44 HB22 AIB 6 HB22 AIB 6 11.496 -12.626 3.243 45 HB23 AIB 6 HB23 AIB 6 9.987 -13.256 2.571 46 H GLY 7 H GLY 7 11.163 -12.151 -1.394 47 HA2 GLY 7 HA2 GLY 7 10.600 -13.273 -3.358 48 HA3 GLY 7 HA3 GLY 7 10.687 -14.809 -2.475 49 H LYS 8 H LYS 8 8.615 -12.232 -1.244 50 HA LYS 8 HA LYS 8 6.214 -13.295 -2.637 51 HB2 LYS 8 HB2 LYS 8 6.548 -14.501 -0.418 52 HB3 LYS 8 HB3 LYS 8 6.316 -12.956 0.388 53 HG2 LYS 8 HG2 LYS 8 4.012 -12.850 -0.574 54 HG3 LYS 8 HG3 LYS 8 4.315 -14.348 -1.476 55 HD2 LYS 8 HD2 LYS 8 4.556 -15.578 0.659 56 HD3 LYS 8 HD3 LYS 8 4.279 -14.067 1.559 57 HE2 LYS 8 HE2 LYS 8 2.052 -13.843 0.508 58 HE3 LYS 8 HE3 LYS 8 2.333 -15.322 -0.408 59 HZ1 LYS 8 HZ1 LYS 8 2.177 -15.195 2.553 60 HZ2 LYS 8 HZ2 LYS 8 1.028 -15.807 1.559 61 HZ3 LYS 8 HZ3 LYS 8 2.491 -16.530 1.682 62 H TRP 9 H TRP 9 4.521 -11.787 -2.844 63 HA TRP 9 HA TRP 9 5.238 -8.963 -2.417 64 HB2 TRP 9 HB2 TRP 9 2.850 -10.385 -3.630 65 HB3 TRP 9 HB3 TRP 9 2.867 -8.653 -3.345 66 HD1 TRP 9 HD1 TRP 9 3.410 -10.888 -6.069 67 HE1 TRP 9 HE1 TRP 9 4.850 -9.865 -7.953 68 HE3 TRP 9 HE3 TRP 9 5.165 -6.766 -3.600 69 HZ2 TRP 9 HZ2 TRP 9 6.415 -7.478 -8.368 70 HZ3 TRP 9 HZ3 TRP 9 6.595 -5.094 -4.796 71 HH2 TRP 9 HH2 TRP 9 7.242 -5.459 -7.138 72 H ALA 10 H ALA 10 4.441 -7.611 -0.900 73 HA ALA 10 HA ALA 10 2.290 -8.585 0.923 74 HB1 ALA 10 HB1 ALA 10 4.981 -7.432 1.800 75 HB2 ALA 10 HB2 ALA 10 3.590 -7.758 2.867 76 HB3 ALA 10 HB3 ALA 10 4.407 -9.104 2.038 77 H TRP 11 H TRP 11 0.776 -7.072 1.326 78 HA TRP 11 HA TRP 11 1.150 -4.493 -0.068 79 HB2 TRP 11 HB2 TRP 11 -0.828 -5.856 -0.564 80 HB3 TRP 11 HB3 TRP 11 -1.331 -5.838 1.114 81 HD1 TRP 11 HD1 TRP 11 -3.066 -4.047 1.670 82 HE1 TRP 11 HE1 TRP 11 -4.047 -2.011 0.513 83 HE3 TRP 11 HE3 TRP 11 0.179 -3.731 -2.204 84 HZ2 TRP 11 HZ2 TRP 11 -3.496 -0.424 -1.844 85 HZ3 TRP 11 HZ3 TRP 11 -0.100 -2.000 -3.990 86 HH2 TRP 11 HH2 TRP 11 -1.968 -0.329 -3.817 87 H LYS 12 H LYS 12 2.063 -2.913 1.093 88 HA LYS 12 HA LYS 12 1.781 -2.897 4.033 89 HB2 LYS 12 HB2 LYS 12 3.342 -0.978 2.238 90 HB3 LYS 12 HB3 LYS 12 3.514 -1.205 3.977 91 HG2 LYS 12 HG2 LYS 12 4.228 -3.214 1.800 92 HG3 LYS 12 HG3 LYS 12 5.349 -2.184 2.671 93 HD2 LYS 12 HD2 LYS 12 4.751 -3.332 4.807 94 HD3 LYS 12 HD3 LYS 12 3.667 -4.413 3.926 95 HE2 LYS 12 HE2 LYS 12 5.521 -5.291 2.596 96 HE3 LYS 12 HE3 LYS 12 6.622 -4.081 3.256 97 HZ1 LYS 12 HZ1 LYS 12 5.392 -6.247 4.865 98 HZ2 LYS 12 HZ2 LYS 12 6.942 -6.214 4.343 99 HZ3 LYS 12 HZ3 LYS 12 6.442 -5.124 5.417 100 HN1 NH2 13 HN1 NH2 13 0.859 -1.233 5.265 101 HN2 NH2 13 HN2 NH2 13 -0.184 0.004 4.575 Start of MODEL 15 1 H1 ALA 1 H1 ALA 1 -0.288 -0.337 -0.818 2 H2 ALA 1 H2 ALA 1 0.809 0.042 0.315 3 H3 ALA 1 H3 ALA 1 0.209 1.194 -0.670 4 HA ALA 1 HA ALA 1 1.395 0.308 -2.543 5 HB1 ALA 1 HB1 ALA 1 2.469 2.053 -1.162 6 HB2 ALA 1 HB2 ALA 1 3.139 0.815 -0.073 7 HB3 ALA 1 HB3 ALA 1 3.677 0.914 -1.761 8 H TRP 2 H TRP 2 2.672 -1.288 -3.461 9 HA TRP 2 HA TRP 2 2.724 -3.879 -2.053 10 HB2 TRP 2 HB2 TRP 2 3.303 -2.958 -4.880 11 HB3 TRP 2 HB3 TRP 2 3.871 -4.502 -4.317 12 HD1 TRP 2 HD1 TRP 2 1.057 -3.252 -6.123 13 HE1 TRP 2 HE1 TRP 2 -0.940 -4.848 -6.040 14 HE3 TRP 2 HE3 TRP 2 2.530 -6.137 -2.188 15 HZ2 TRP 2 HZ2 TRP 2 -1.767 -7.178 -4.501 16 HZ3 TRP 2 HZ3 TRP 2 1.118 -8.060 -1.423 17 HH2 TRP 2 HH2 TRP 2 -0.998 -8.584 -2.557 18 H ALA 3 H ALA 3 4.547 -4.952 -1.353 19 HA ALA 3 HA ALA 3 7.200 -3.879 -2.185 20 HB1 ALA 3 HB1 ALA 3 6.733 -3.044 0.122 21 HB2 ALA 3 HB2 ALA 3 6.503 -4.721 0.666 22 HB3 ALA 3 HB3 ALA 3 8.100 -4.180 0.054 23 H TRP 4 H TRP 4 8.698 -5.440 -2.674 24 HA TRP 4 HA TRP 4 7.766 -8.269 -2.555 25 HB2 TRP 4 HB2 TRP 4 8.387 -7.287 -4.745 26 HB3 TRP 4 HB3 TRP 4 10.003 -6.950 -4.156 27 HD1 TRP 4 HD1 TRP 4 11.666 -8.615 -5.037 28 HE1 TRP 4 HE1 TRP 4 11.665 -11.034 -5.926 29 HE3 TRP 4 HE3 TRP 4 6.761 -9.784 -4.181 30 HZ2 TRP 4 HZ2 TRP 4 9.751 -13.150 -6.310 31 HZ3 TRP 4 HZ3 TRP 4 5.886 -12.017 -4.824 32 HH2 TRP 4 HH2 TRP 4 7.351 -13.686 -5.868 33 H GLU 5 H GLU 5 8.412 -9.277 -0.731 34 HA GLU 5 HA GLU 5 11.233 -8.877 0.203 35 HB2 GLU 5 HB2 GLU 5 8.689 -8.859 1.897 36 HB3 GLU 5 HB3 GLU 5 10.333 -8.897 2.538 37 HG2 GLU 5 HG2 GLU 5 10.770 -6.721 1.348 38 HG3 GLU 5 HG3 GLU 5 9.081 -6.658 0.896 39 H AIB 6 H AIB 6 12.291 -10.715 0.729 40 HB11 AIB 6 HB11 AIB 6 13.590 -12.580 -0.328 41 HB12 AIB 6 HB12 AIB 6 13.809 -12.412 1.416 42 HB13 AIB 6 HB13 AIB 6 13.534 -14.003 0.723 43 HB21 AIB 6 HB21 AIB 6 11.709 -14.301 2.357 44 HB22 AIB 6 HB22 AIB 6 11.939 -12.652 2.984 45 HB23 AIB 6 HB23 AIB 6 10.342 -13.164 2.412 46 H GLY 7 H GLY 7 11.340 -12.089 -1.643 47 HA2 GLY 7 HA2 GLY 7 10.568 -13.151 -3.562 48 HA3 GLY 7 HA3 GLY 7 10.713 -14.703 -2.713 49 H LYS 8 H LYS 8 8.731 -12.119 -1.350 50 HA LYS 8 HA LYS 8 6.217 -13.306 -2.463 51 HB2 LYS 8 HB2 LYS 8 6.767 -14.383 -0.257 52 HB3 LYS 8 HB3 LYS 8 6.690 -12.799 0.513 53 HG2 LYS 8 HG2 LYS 8 4.295 -12.611 -0.098 54 HG3 LYS 8 HG3 LYS 8 4.380 -14.142 -0.960 55 HD2 LYS 8 HD2 LYS 8 4.940 -15.311 1.151 56 HD3 LYS 8 HD3 LYS 8 4.902 -13.761 2.021 57 HE2 LYS 8 HE2 LYS 8 2.527 -13.468 1.430 58 HE3 LYS 8 HE3 LYS 8 2.538 -14.976 0.526 59 HZ1 LYS 8 HZ1 LYS 8 2.985 -16.145 2.615 60 HZ2 LYS 8 HZ2 LYS 8 3.006 -14.744 3.455 61 HZ3 LYS 8 HZ3 LYS 8 1.630 -15.269 2.772 62 H TRP 9 H TRP 9 4.522 -11.851 -2.673 63 HA TRP 9 HA TRP 9 5.172 -8.978 -2.427 64 HB2 TRP 9 HB2 TRP 9 2.827 -10.540 -3.587 65 HB3 TRP 9 HB3 TRP 9 2.740 -8.813 -3.332 66 HD1 TRP 9 HD1 TRP 9 3.314 -10.996 -6.039 67 HE1 TRP 9 HE1 TRP 9 4.653 -9.909 -7.933 68 HE3 TRP 9 HE3 TRP 9 5.096 -6.878 -3.561 69 HZ2 TRP 9 HZ2 TRP 9 6.221 -7.550 -8.368 70 HZ3 TRP 9 HZ3 TRP 9 6.485 -5.186 -4.771 71 HH2 TRP 9 HH2 TRP 9 7.061 -5.509 -7.122 72 H ALA 10 H ALA 10 4.295 -7.567 -0.977 73 HA ALA 10 HA ALA 10 2.220 -8.535 0.920 74 HB1 ALA 10 HB1 ALA 10 4.411 -8.981 1.972 75 HB2 ALA 10 HB2 ALA 10 4.868 -7.276 1.760 76 HB3 ALA 10 HB3 ALA 10 3.532 -7.696 2.843 77 H TRP 11 H TRP 11 0.677 -7.034 1.212 78 HA TRP 11 HA TRP 11 1.105 -4.341 0.042 79 HB2 TRP 11 HB2 TRP 11 -0.818 -5.717 -0.661 80 HB3 TRP 11 HB3 TRP 11 -1.427 -5.785 0.952 81 HD1 TRP 11 HD1 TRP 11 -3.067 -3.886 1.615 82 HE1 TRP 11 HE1 TRP 11 -3.967 -1.755 0.478 83 HE3 TRP 11 HE3 TRP 11 0.167 -3.645 -2.360 84 HZ2 TRP 11 HZ2 TRP 11 -3.361 -0.158 -1.841 85 HZ3 TRP 11 HZ3 TRP 11 -0.035 -1.913 -4.026 86 HH2 TRP 11 HH2 TRP 11 -1.775 -0.078 -3.773 87 H LYS 12 H LYS 12 1.551 -2.629 1.284 88 HA LYS 12 HA LYS 12 0.654 -2.475 4.108 89 HB2 LYS 12 HB2 LYS 12 2.986 -2.353 4.950 90 HB3 LYS 12 HB3 LYS 12 2.629 -3.910 4.228 91 HG2 LYS 12 HG2 LYS 12 3.730 -2.901 2.066 92 HG3 LYS 12 HG3 LYS 12 4.423 -1.706 3.164 93 HD2 LYS 12 HD2 LYS 12 4.698 -4.731 3.435 94 HD3 LYS 12 HD3 LYS 12 5.889 -3.670 2.650 95 HE2 LYS 12 HE2 LYS 12 6.382 -2.530 4.702 96 HE3 LYS 12 HE3 LYS 12 5.071 -3.348 5.559 97 HZ1 LYS 12 HZ1 LYS 12 6.233 -5.418 5.375 98 HZ2 LYS 12 HZ2 LYS 12 7.331 -4.829 4.347 99 HZ3 LYS 12 HZ3 LYS 12 7.323 -4.342 5.915 100 HN1 NH2 13 HN1 NH2 13 1.742 -0.410 5.153 101 HN2 NH2 13 HN2 NH2 13 1.776 0.989 4.088 Start of MODEL 16 1 H1 ALA 1 H1 ALA 1 -0.508 -0.197 -1.361 2 H2 ALA 1 H2 ALA 1 0.412 0.183 -0.079 3 H3 ALA 1 H3 ALA 1 -0.007 1.330 -1.151 4 HA ALA 1 HA ALA 1 1.433 0.428 -2.824 5 HB1 ALA 1 HB1 ALA 1 3.575 1.006 -1.718 6 HB2 ALA 1 HB2 ALA 1 2.304 2.150 -1.261 7 HB3 ALA 1 HB3 ALA 1 2.812 0.886 -0.125 8 H TRP 2 H TRP 2 2.696 -1.244 -3.588 9 HA TRP 2 HA TRP 2 2.650 -3.788 -2.055 10 HB2 TRP 2 HB2 TRP 2 3.245 -3.008 -4.912 11 HB3 TRP 2 HB3 TRP 2 3.797 -4.558 -4.277 12 HD1 TRP 2 HD1 TRP 2 0.985 -3.353 -6.157 13 HE1 TRP 2 HE1 TRP 2 -0.962 -4.967 -6.063 14 HE3 TRP 2 HE3 TRP 2 2.507 -6.095 -2.165 15 HZ2 TRP 2 HZ2 TRP 2 -1.754 -7.306 -4.465 16 HZ3 TRP 2 HZ3 TRP 2 1.114 -8.051 -1.359 17 HH2 TRP 2 HH2 TRP 2 -0.961 -8.638 -2.500 18 H ALA 3 H ALA 3 4.495 -4.989 -1.525 19 HA ALA 3 HA ALA 3 7.142 -3.855 -2.223 20 HB1 ALA 3 HB1 ALA 3 7.994 -4.122 0.083 21 HB2 ALA 3 HB2 ALA 3 6.656 -2.932 0.013 22 HB3 ALA 3 HB3 ALA 3 6.364 -4.566 0.638 23 H TRP 4 H TRP 4 8.724 -5.414 -2.510 24 HA TRP 4 HA TRP 4 7.771 -8.246 -2.376 25 HB2 TRP 4 HB2 TRP 4 8.285 -7.430 -4.650 26 HB3 TRP 4 HB3 TRP 4 9.909 -6.965 -4.136 27 HD1 TRP 4 HD1 TRP 4 11.712 -8.695 -4.536 28 HE1 TRP 4 HE1 TRP 4 11.797 -11.138 -5.330 29 HE3 TRP 4 HE3 TRP 4 6.733 -9.792 -4.316 30 HZ2 TRP 4 HZ2 TRP 4 9.896 -13.210 -6.039 31 HZ3 TRP 4 HZ3 TRP 4 5.892 -12.013 -5.110 32 HH2 TRP 4 HH2 TRP 4 7.467 -13.719 -5.932 33 H GLU 5 H GLU 5 8.686 -9.536 -0.891 34 HA GLU 5 HA GLU 5 11.523 -9.265 -0.195 35 HB2 GLU 5 HB2 GLU 5 10.401 -7.572 1.284 36 HB3 GLU 5 HB3 GLU 5 9.374 -8.848 1.946 37 HG2 GLU 5 HG2 GLU 5 11.152 -8.285 3.477 38 HG3 GLU 5 HG3 GLU 5 11.359 -9.934 2.934 39 H AIB 6 H AIB 6 12.351 -11.112 0.861 40 HB11 AIB 6 HB11 AIB 6 13.226 -14.476 1.087 41 HB12 AIB 6 HB12 AIB 6 13.519 -13.152 -0.042 42 HB13 AIB 6 HB13 AIB 6 13.618 -12.860 1.705 43 HB21 AIB 6 HB21 AIB 6 10.017 -13.249 2.428 44 HB22 AIB 6 HB22 AIB 6 11.296 -14.460 2.618 45 HB23 AIB 6 HB23 AIB 6 11.584 -12.768 3.092 46 H GLY 7 H GLY 7 11.234 -12.429 -1.511 47 HA2 GLY 7 HA2 GLY 7 10.562 -13.541 -3.441 48 HA3 GLY 7 HA3 GLY 7 10.621 -15.069 -2.550 49 H LYS 8 H LYS 8 8.642 -12.434 -1.290 50 HA LYS 8 HA LYS 8 6.240 -13.344 -2.780 51 HB2 LYS 8 HB2 LYS 8 4.892 -13.434 -0.741 52 HB3 LYS 8 HB3 LYS 8 6.145 -14.682 -0.741 53 HG2 LYS 8 HG2 LYS 8 7.498 -13.388 0.836 54 HG3 LYS 8 HG3 LYS 8 6.335 -12.038 0.799 55 HD2 LYS 8 HD2 LYS 8 5.734 -14.837 1.797 56 HD3 LYS 8 HD3 LYS 8 6.165 -13.462 2.824 57 HE2 LYS 8 HE2 LYS 8 4.173 -12.229 1.944 58 HE3 LYS 8 HE3 LYS 8 3.703 -13.665 1.039 59 HZ1 LYS 8 HZ1 LYS 8 2.554 -13.552 3.162 60 HZ2 LYS 8 HZ2 LYS 8 3.513 -14.853 3.165 61 HZ3 LYS 8 HZ3 LYS 8 3.957 -13.515 3.993 62 H TRP 9 H TRP 9 4.464 -11.806 -2.728 63 HA TRP 9 HA TRP 9 5.325 -8.999 -2.362 64 HB2 TRP 9 HB2 TRP 9 2.793 -10.304 -3.435 65 HB3 TRP 9 HB3 TRP 9 2.916 -8.598 -3.166 66 HD1 TRP 9 HD1 TRP 9 3.199 -10.878 -5.924 67 HE1 TRP 9 HE1 TRP 9 4.463 -9.869 -7.894 68 HE3 TRP 9 HE3 TRP 9 5.191 -6.750 -3.616 69 HZ2 TRP 9 HZ2 TRP 9 6.009 -7.515 -8.465 70 HZ3 TRP 9 HZ3 TRP 9 6.509 -5.108 -4.945 71 HH2 TRP 9 HH2 TRP 9 6.947 -5.493 -7.338 72 H ALA 10 H ALA 10 4.266 -7.514 -0.963 73 HA ALA 10 HA ALA 10 2.231 -8.526 0.925 74 HB1 ALA 10 HB1 ALA 10 3.466 -7.644 2.897 75 HB2 ALA 10 HB2 ALA 10 4.321 -8.981 2.124 76 HB3 ALA 10 HB3 ALA 10 4.862 -7.295 1.866 77 H TRP 11 H TRP 11 0.710 -6.996 1.324 78 HA TRP 11 HA TRP 11 1.132 -4.373 0.015 79 HB2 TRP 11 HB2 TRP 11 -0.793 -5.732 -0.669 80 HB3 TRP 11 HB3 TRP 11 -1.399 -5.797 0.969 81 HD1 TRP 11 HD1 TRP 11 -3.055 -3.942 1.658 82 HE1 TRP 11 HE1 TRP 11 -4.017 -1.860 0.534 83 HE3 TRP 11 HE3 TRP 11 0.000 -3.704 -2.469 84 HZ2 TRP 11 HZ2 TRP 11 -3.670 -0.419 -1.956 85 HZ3 TRP 11 HZ3 TRP 11 -0.298 -1.905 -4.135 86 HH2 TRP 11 HH2 TRP 11 -2.142 -0.289 -3.916 87 H LYS 12 H LYS 12 1.158 -2.462 1.069 88 HA LYS 12 HA LYS 12 0.546 -2.374 3.989 89 HB2 LYS 12 HB2 LYS 12 2.805 -1.363 4.399 90 HB3 LYS 12 HB3 LYS 12 2.869 -3.031 3.916 91 HG2 LYS 12 HG2 LYS 12 3.559 -2.439 1.635 92 HG3 LYS 12 HG3 LYS 12 3.357 -0.709 1.987 93 HD2 LYS 12 HD2 LYS 12 5.695 -1.309 2.045 94 HD3 LYS 12 HD3 LYS 12 5.159 -0.831 3.671 95 HE2 LYS 12 HE2 LYS 12 5.028 -3.182 4.344 96 HE3 LYS 12 HE3 LYS 12 5.449 -3.716 2.712 97 HZ1 LYS 12 HZ1 LYS 12 7.198 -2.105 4.502 98 HZ2 LYS 12 HZ2 LYS 12 7.345 -3.705 4.238 99 HZ3 LYS 12 HZ3 LYS 12 7.623 -2.636 3.030 100 HN1 NH2 13 HN1 NH2 13 0.616 -0.112 4.859 101 HN2 NH2 13 HN2 NH2 13 0.173 1.204 3.769 Start of MODEL 17 1 H1 ALA 1 H1 ALA 1 0.685 -0.014 0.427 2 H2 ALA 1 H2 ALA 1 0.175 1.163 -0.565 3 H3 ALA 1 H3 ALA 1 -0.274 -0.374 -0.825 4 HA ALA 1 HA ALA 1 1.251 0.266 -2.499 5 HB1 ALA 1 HB1 ALA 1 3.175 0.834 -0.185 6 HB2 ALA 1 HB2 ALA 1 3.538 0.954 -1.910 7 HB3 ALA 1 HB3 ALA 1 2.349 2.057 -1.174 8 H TRP 2 H TRP 2 2.754 -1.235 -3.404 9 HA TRP 2 HA TRP 2 2.751 -3.871 -2.034 10 HB2 TRP 2 HB2 TRP 2 3.325 -2.888 -4.847 11 HB3 TRP 2 HB3 TRP 2 3.888 -4.476 -4.314 12 HD1 TRP 2 HD1 TRP 2 1.097 -3.129 -6.097 13 HE1 TRP 2 HE1 TRP 2 -0.940 -4.688 -6.060 14 HE3 TRP 2 HE3 TRP 2 2.515 -6.129 -2.243 15 HZ2 TRP 2 HZ2 TRP 2 -1.808 -7.016 -4.556 16 HZ3 TRP 2 HZ3 TRP 2 1.037 -8.016 -1.487 17 HH2 TRP 2 HH2 TRP 2 -1.062 -8.498 -2.676 18 H ALA 3 H ALA 3 4.576 -4.991 -1.416 19 HA ALA 3 HA ALA 3 7.222 -3.872 -2.130 20 HB1 ALA 3 HB1 ALA 3 6.441 -4.734 0.682 21 HB2 ALA 3 HB2 ALA 3 8.072 -4.262 0.168 22 HB3 ALA 3 HB3 ALA 3 6.779 -3.052 0.168 23 H TRP 4 H TRP 4 8.688 -5.428 -2.706 24 HA TRP 4 HA TRP 4 7.772 -8.275 -2.611 25 HB2 TRP 4 HB2 TRP 4 8.306 -7.326 -4.806 26 HB3 TRP 4 HB3 TRP 4 9.930 -6.915 -4.273 27 HD1 TRP 4 HD1 TRP 4 11.630 -8.617 -5.096 28 HE1 TRP 4 HE1 TRP 4 11.630 -11.030 -5.935 29 HE3 TRP 4 HE3 TRP 4 6.697 -9.767 -4.235 30 HZ2 TRP 4 HZ2 TRP 4 9.668 -13.131 -6.423 31 HZ3 TRP 4 HZ3 TRP 4 5.804 -11.985 -4.912 32 HH2 TRP 4 HH2 TRP 4 7.277 -13.642 -6.039 33 H GLU 5 H GLU 5 8.535 -9.438 -0.955 34 HA GLU 5 HA GLU 5 11.331 -8.985 0.008 35 HB2 GLU 5 HB2 GLU 5 8.807 -9.001 1.726 36 HB3 GLU 5 HB3 GLU 5 10.454 -9.044 2.351 37 HG2 GLU 5 HG2 GLU 5 10.890 -6.825 1.288 38 HG3 GLU 5 HG3 GLU 5 9.214 -6.769 0.740 39 H AIB 6 H AIB 6 12.381 -10.841 0.412 40 HB11 AIB 6 HB11 AIB 6 13.911 -12.481 1.007 41 HB12 AIB 6 HB12 AIB 6 13.604 -14.116 0.368 42 HB13 AIB 6 HB13 AIB 6 13.585 -12.727 -0.718 43 HB21 AIB 6 HB21 AIB 6 12.179 -12.721 2.696 44 HB22 AIB 6 HB22 AIB 6 10.533 -13.201 2.264 45 HB23 AIB 6 HB23 AIB 6 11.859 -14.376 2.122 46 H GLY 7 H GLY 7 11.400 -12.287 -1.923 47 HA2 GLY 7 HA2 GLY 7 10.484 -13.359 -3.771 48 HA3 GLY 7 HA3 GLY 7 10.606 -14.884 -2.889 49 H LYS 8 H LYS 8 8.785 -12.292 -1.374 50 HA LYS 8 HA LYS 8 6.200 -13.376 -2.439 51 HB2 LYS 8 HB2 LYS 8 6.924 -12.886 0.474 52 HB3 LYS 8 HB3 LYS 8 5.288 -13.147 -0.072 53 HG2 LYS 8 HG2 LYS 8 5.786 -15.383 -0.892 54 HG3 LYS 8 HG3 LYS 8 7.508 -15.189 -0.532 55 HD2 LYS 8 HD2 LYS 8 5.309 -15.135 1.564 56 HD3 LYS 8 HD3 LYS 8 6.209 -16.577 1.121 57 HE2 LYS 8 HE2 LYS 8 7.495 -14.033 2.218 58 HE3 LYS 8 HE3 LYS 8 7.030 -15.413 3.191 59 HZ1 LYS 8 HZ1 LYS 8 9.345 -15.623 2.642 60 HZ2 LYS 8 HZ2 LYS 8 8.566 -16.761 1.782 61 HZ3 LYS 8 HZ3 LYS 8 9.092 -15.407 1.048 62 H TRP 9 H TRP 9 4.488 -11.886 -2.543 63 HA TRP 9 HA TRP 9 5.234 -9.016 -2.376 64 HB2 TRP 9 HB2 TRP 9 2.864 -10.548 -3.461 65 HB3 TRP 9 HB3 TRP 9 2.742 -8.819 -3.198 66 HD1 TRP 9 HD1 TRP 9 3.169 -10.933 -5.968 67 HE1 TRP 9 HE1 TRP 9 4.460 -9.853 -7.899 68 HE3 TRP 9 HE3 TRP 9 5.089 -6.839 -3.511 69 HZ2 TRP 9 HZ2 TRP 9 6.005 -7.453 -8.370 70 HZ3 TRP 9 HZ3 TRP 9 6.407 -5.167 -4.768 71 HH2 TRP 9 HH2 TRP 9 6.877 -5.476 -7.190 72 H ALA 10 H ALA 10 4.189 -7.510 -1.034 73 HA ALA 10 HA ALA 10 2.197 -8.495 0.913 74 HB1 ALA 10 HB1 ALA 10 3.511 -7.504 2.824 75 HB2 ALA 10 HB2 ALA 10 4.316 -8.895 2.090 76 HB3 ALA 10 HB3 ALA 10 4.880 -7.256 1.726 77 H TRP 11 H TRP 11 0.654 -6.978 1.297 78 HA TRP 11 HA TRP 11 1.052 -4.310 0.053 79 HB2 TRP 11 HB2 TRP 11 -0.790 -5.749 -0.733 80 HB3 TRP 11 HB3 TRP 11 -1.495 -5.778 0.875 81 HD1 TRP 11 HD1 TRP 11 -3.280 -4.036 1.305 82 HE1 TRP 11 HE1 TRP 11 -4.197 -1.974 0.113 83 HE3 TRP 11 HE3 TRP 11 0.259 -3.603 -2.326 84 HZ2 TRP 11 HZ2 TRP 11 -3.513 -0.347 -2.165 85 HZ3 TRP 11 HZ3 TRP 11 0.067 -1.821 -4.063 86 HH2 TRP 11 HH2 TRP 11 -1.799 -0.176 -3.980 87 H LYS 12 H LYS 12 1.498 -2.641 1.364 88 HA LYS 12 HA LYS 12 0.269 -2.397 4.053 89 HB2 LYS 12 HB2 LYS 12 2.539 -2.234 5.147 90 HB3 LYS 12 HB3 LYS 12 2.123 -3.834 4.579 91 HG2 LYS 12 HG2 LYS 12 3.591 -3.577 2.620 92 HG3 LYS 12 HG3 LYS 12 4.003 -1.929 3.108 93 HD2 LYS 12 HD2 LYS 12 5.019 -2.752 5.180 94 HD3 LYS 12 HD3 LYS 12 4.468 -4.413 4.800 95 HE2 LYS 12 HE2 LYS 12 5.853 -4.488 2.818 96 HE3 LYS 12 HE3 LYS 12 6.395 -2.818 3.081 97 HZ1 LYS 12 HZ1 LYS 12 6.921 -5.062 4.932 98 HZ2 LYS 12 HZ2 LYS 12 8.001 -4.477 3.888 99 HZ3 LYS 12 HZ3 LYS 12 7.473 -3.530 5.114 100 HN1 NH2 13 HN1 NH2 13 1.194 -0.310 5.162 101 HN2 NH2 13 HN2 NH2 13 1.430 1.054 4.074 Start of MODEL 18 1 H1 ALA 1 H1 ALA 1 0.625 0.393 -0.001 2 H2 ALA 1 H2 ALA 1 0.133 1.415 -1.167 3 H3 ALA 1 H3 ALA 1 -0.284 -0.158 -1.215 4 HA ALA 1 HA ALA 1 1.312 0.324 -2.924 5 HB1 ALA 1 HB1 ALA 1 3.617 0.973 -2.245 6 HB2 ALA 1 HB2 ALA 1 2.440 2.188 -1.748 7 HB3 ALA 1 HB3 ALA 1 3.096 1.052 -0.551 8 H TRP 2 H TRP 2 2.791 -1.297 -3.625 9 HA TRP 2 HA TRP 2 2.702 -3.775 -1.995 10 HB2 TRP 2 HB2 TRP 2 3.332 -3.141 -4.902 11 HB3 TRP 2 HB3 TRP 2 3.828 -4.663 -4.182 12 HD1 TRP 2 HD1 TRP 2 1.010 -3.353 -6.059 13 HE1 TRP 2 HE1 TRP 2 -1.006 -4.968 -5.938 14 HE3 TRP 2 HE3 TRP 2 2.487 -6.122 -2.083 15 HZ2 TRP 2 HZ2 TRP 2 -1.773 -7.277 -4.379 16 HZ3 TRP 2 HZ3 TRP 2 1.109 -8.080 -1.289 17 HH2 TRP 2 HH2 TRP 2 -0.969 -8.678 -2.455 18 H ALA 3 H ALA 3 4.556 -4.966 -1.410 19 HA ALA 3 HA ALA 3 7.212 -3.857 -2.151 20 HB1 ALA 3 HB1 ALA 3 8.071 -4.159 0.142 21 HB2 ALA 3 HB2 ALA 3 6.707 -3.027 0.168 22 HB3 ALA 3 HB3 ALA 3 6.462 -4.700 0.690 23 H TRP 4 H TRP 4 8.691 -5.403 -2.660 24 HA TRP 4 HA TRP 4 7.770 -8.229 -2.578 25 HB2 TRP 4 HB2 TRP 4 8.409 -7.246 -4.760 26 HB3 TRP 4 HB3 TRP 4 10.015 -6.894 -4.152 27 HD1 TRP 4 HD1 TRP 4 11.722 -8.580 -4.978 28 HE1 TRP 4 HE1 TRP 4 11.712 -10.961 -5.914 29 HE3 TRP 4 HE3 TRP 4 6.797 -9.733 -4.213 30 HZ2 TRP 4 HZ2 TRP 4 9.755 -13.040 -6.477 31 HZ3 TRP 4 HZ3 TRP 4 5.923 -11.970 -4.875 32 HH2 TRP 4 HH2 TRP 4 7.375 -13.571 -6.075 33 H GLU 5 H GLU 5 8.480 -9.427 -0.926 34 HA GLU 5 HA GLU 5 11.211 -8.931 0.195 35 HB2 GLU 5 HB2 GLU 5 8.596 -9.197 1.753 36 HB3 GLU 5 HB3 GLU 5 10.209 -9.185 2.461 37 HG2 GLU 5 HG2 GLU 5 10.585 -6.892 1.596 38 HG3 GLU 5 HG3 GLU 5 8.955 -6.883 0.930 39 H AIB 6 H AIB 6 12.357 -10.794 0.441 40 HB11 AIB 6 HB11 AIB 6 13.700 -14.000 0.210 41 HB12 AIB 6 HB12 AIB 6 13.598 -12.579 -0.829 42 HB13 AIB 6 HB13 AIB 6 13.955 -12.397 0.916 43 HB21 AIB 6 HB21 AIB 6 12.057 -14.395 1.998 44 HB22 AIB 6 HB22 AIB 6 12.274 -12.745 2.610 45 HB23 AIB 6 HB23 AIB 6 10.653 -13.343 2.197 46 H GLY 7 H GLY 7 11.240 -12.157 -1.931 47 HA2 GLY 7 HA2 GLY 7 10.449 -13.274 -3.805 48 HA3 GLY 7 HA3 GLY 7 10.602 -14.806 -2.927 49 H LYS 8 H LYS 8 8.727 -12.256 -1.438 50 HA LYS 8 HA LYS 8 6.176 -13.345 -2.537 51 HB2 LYS 8 HB2 LYS 8 6.791 -12.902 0.417 52 HB3 LYS 8 HB3 LYS 8 5.190 -13.279 -0.249 53 HG2 LYS 8 HG2 LYS 8 6.008 -15.452 -1.079 54 HG3 LYS 8 HG3 LYS 8 7.608 -15.124 -0.418 55 HD2 LYS 8 HD2 LYS 8 5.093 -15.267 1.296 56 HD3 LYS 8 HD3 LYS 8 6.214 -16.612 1.016 57 HE2 LYS 8 HE2 LYS 8 8.071 -15.234 1.951 58 HE3 LYS 8 HE3 LYS 8 6.917 -13.943 2.270 59 HZ1 LYS 8 HZ1 LYS 8 7.288 -15.334 4.248 60 HZ2 LYS 8 HZ2 LYS 8 5.740 -15.425 3.793 61 HZ3 LYS 8 HZ3 LYS 8 6.779 -16.655 3.448 62 H TRP 9 H TRP 9 4.456 -11.845 -2.591 63 HA TRP 9 HA TRP 9 5.222 -8.983 -2.340 64 HB2 TRP 9 HB2 TRP 9 2.818 -10.434 -3.515 65 HB3 TRP 9 HB3 TRP 9 2.797 -8.721 -3.188 66 HD1 TRP 9 HD1 TRP 9 3.299 -10.906 -5.950 67 HE1 TRP 9 HE1 TRP 9 4.650 -9.826 -7.865 68 HE3 TRP 9 HE3 TRP 9 5.105 -6.767 -3.508 69 HZ2 TRP 9 HZ2 TRP 9 6.197 -7.459 -8.316 70 HZ3 TRP 9 HZ3 TRP 9 6.459 -5.086 -4.726 71 HH2 TRP 9 HH2 TRP 9 6.996 -5.417 -7.127 72 H ALA 10 H ALA 10 4.308 -7.579 -0.907 73 HA ALA 10 HA ALA 10 2.205 -8.564 0.967 74 HB1 ALA 10 HB1 ALA 10 3.447 -7.664 2.911 75 HB2 ALA 10 HB2 ALA 10 4.333 -8.988 2.150 76 HB3 ALA 10 HB3 ALA 10 4.850 -7.313 1.880 77 H TRP 11 H TRP 11 0.649 -7.043 1.289 78 HA TRP 11 HA TRP 11 1.069 -4.437 -0.036 79 HB2 TRP 11 HB2 TRP 11 -0.917 -5.855 -0.597 80 HB3 TRP 11 HB3 TRP 11 -1.440 -5.774 1.050 81 HD1 TRP 11 HD1 TRP 11 -3.218 -4.063 1.501 82 HE1 TRP 11 HE1 TRP 11 -4.176 -2.002 0.334 83 HE3 TRP 11 HE3 TRP 11 0.134 -3.695 -2.327 84 HZ2 TRP 11 HZ2 TRP 11 -3.571 -0.395 -1.995 85 HZ3 TRP 11 HZ3 TRP 11 -0.143 -2.005 -4.087 86 HH2 TRP 11 HH2 TRP 11 -1.972 -0.322 -3.950 87 H LYS 12 H LYS 12 1.214 -2.522 0.999 88 HA LYS 12 HA LYS 12 1.278 -2.630 3.970 89 HB2 LYS 12 HB2 LYS 12 2.432 -0.499 2.093 90 HB3 LYS 12 HB3 LYS 12 2.745 -0.707 3.818 91 HG2 LYS 12 HG2 LYS 12 3.609 -2.586 1.586 92 HG3 LYS 12 HG3 LYS 12 4.602 -1.443 2.456 93 HD2 LYS 12 HD2 LYS 12 4.300 -2.690 4.558 94 HD3 LYS 12 HD3 LYS 12 3.224 -3.844 3.745 95 HE2 LYS 12 HE2 LYS 12 4.978 -4.524 2.236 96 HE3 LYS 12 HE3 LYS 12 6.070 -3.316 2.857 97 HZ1 LYS 12 HZ1 LYS 12 6.057 -4.452 5.009 98 HZ2 LYS 12 HZ2 LYS 12 5.028 -5.604 4.418 99 HZ3 LYS 12 HZ3 LYS 12 6.539 -5.473 3.835 100 HN1 NH2 13 HN1 NH2 13 -1.127 -1.825 1.859 101 HN2 NH2 13 HN2 NH2 13 -1.792 -0.424 2.689 Start of MODEL 19 1 H1 ALA 1 H1 ALA 1 -0.241 1.205 -1.223 2 H2 ALA 1 H2 ALA 1 -0.469 -0.381 -1.458 3 H3 ALA 1 H3 ALA 1 0.395 0.130 -0.184 4 HA ALA 1 HA ALA 1 1.251 0.277 -2.988 5 HB1 ALA 1 HB1 ALA 1 2.136 2.166 -1.647 6 HB2 ALA 1 HB2 ALA 1 2.760 1.027 -0.428 7 HB3 ALA 1 HB3 ALA 1 3.418 1.030 -2.082 8 H TRP 2 H TRP 2 2.728 -1.307 -3.657 9 HA TRP 2 HA TRP 2 2.645 -3.800 -2.050 10 HB2 TRP 2 HB2 TRP 2 3.280 -3.111 -4.932 11 HB3 TRP 2 HB3 TRP 2 3.818 -4.628 -4.252 12 HD1 TRP 2 HD1 TRP 2 0.976 -3.406 -6.144 13 HE1 TRP 2 HE1 TRP 2 -0.969 -5.070 -6.039 14 HE3 TRP 2 HE3 TRP 2 2.449 -6.116 -2.096 15 HZ2 TRP 2 HZ2 TRP 2 -1.776 -7.338 -4.435 16 HZ3 TRP 2 HZ3 TRP 2 1.084 -8.068 -1.278 17 HH2 TRP 2 HH2 TRP 2 -0.974 -8.695 -2.444 18 H ALA 3 H ALA 3 4.499 -4.975 -1.432 19 HA ALA 3 HA ALA 3 7.151 -3.847 -2.145 20 HB1 ALA 3 HB1 ALA 3 6.332 -4.607 0.696 21 HB2 ALA 3 HB2 ALA 3 7.965 -4.137 0.160 22 HB3 ALA 3 HB3 ALA 3 6.632 -2.957 0.111 23 H TRP 4 H TRP 4 8.689 -5.387 -2.553 24 HA TRP 4 HA TRP 4 7.785 -8.243 -2.398 25 HB2 TRP 4 HB2 TRP 4 8.281 -7.323 -4.647 26 HB3 TRP 4 HB3 TRP 4 9.897 -6.909 -4.144 27 HD1 TRP 4 HD1 TRP 4 11.662 -8.610 -4.792 28 HE1 TRP 4 HE1 TRP 4 11.690 -11.001 -5.732 29 HE3 TRP 4 HE3 TRP 4 6.715 -9.793 -4.190 30 HZ2 TRP 4 HZ2 TRP 4 9.787 -13.074 -6.345 31 HZ3 TRP 4 HZ3 TRP 4 5.844 -11.951 -5.014 32 HH2 TRP 4 HH2 TRP 4 7.378 -13.615 -6.078 33 H GLU 5 H GLU 5 8.702 -9.536 -0.945 34 HA GLU 5 HA GLU 5 11.544 -9.220 -0.212 35 HB2 GLU 5 HB2 GLU 5 10.329 -7.676 1.316 36 HB3 GLU 5 HB3 GLU 5 9.319 -9.005 1.888 37 HG2 GLU 5 HG2 GLU 5 11.062 -8.482 3.490 38 HG3 GLU 5 HG3 GLU 5 11.272 -10.104 2.880 39 H AIB 6 H AIB 6 12.431 -11.122 0.671 40 HB11 AIB 6 HB11 AIB 6 13.384 -14.491 0.755 41 HB12 AIB 6 HB12 AIB 6 13.623 -13.116 -0.344 42 HB13 AIB 6 HB13 AIB 6 13.733 -12.875 1.393 43 HB21 AIB 6 HB21 AIB 6 10.127 -13.438 2.137 44 HB22 AIB 6 HB22 AIB 6 11.453 -14.598 2.243 45 HB23 AIB 6 HB23 AIB 6 11.696 -12.939 2.831 46 H GLY 7 H GLY 7 11.264 -12.348 -1.760 47 HA2 GLY 7 HA2 GLY 7 10.545 -13.380 -3.718 48 HA3 GLY 7 HA3 GLY 7 10.644 -14.945 -2.887 49 H LYS 8 H LYS 8 8.680 -12.416 -1.431 50 HA LYS 8 HA LYS 8 6.230 -13.316 -2.845 51 HB2 LYS 8 HB2 LYS 8 4.983 -13.526 -0.743 52 HB3 LYS 8 HB3 LYS 8 6.234 -14.730 -0.868 53 HG2 LYS 8 HG2 LYS 8 7.671 -13.496 0.690 54 HG3 LYS 8 HG3 LYS 8 6.482 -12.184 0.817 55 HD2 LYS 8 HD2 LYS 8 4.846 -13.794 1.746 56 HD3 LYS 8 HD3 LYS 8 6.037 -15.085 1.616 57 HE2 LYS 8 HE2 LYS 8 7.563 -13.824 3.112 58 HE3 LYS 8 HE3 LYS 8 6.325 -12.547 3.290 59 HZ1 LYS 8 HZ1 LYS 8 6.022 -15.394 4.095 60 HZ2 LYS 8 HZ2 LYS 8 6.289 -14.171 5.141 61 HZ3 LYS 8 HZ3 LYS 8 4.886 -14.259 4.314 62 H TRP 9 H TRP 9 4.445 -11.821 -2.659 63 HA TRP 9 HA TRP 9 5.303 -9.011 -2.306 64 HB2 TRP 9 HB2 TRP 9 2.774 -10.327 -3.389 65 HB3 TRP 9 HB3 TRP 9 2.895 -8.605 -3.101 66 HD1 TRP 9 HD1 TRP 9 3.169 -10.841 -5.846 67 HE1 TRP 9 HE1 TRP 9 4.424 -9.780 -7.845 68 HE3 TRP 9 HE3 TRP 9 5.197 -6.773 -3.491 69 HZ2 TRP 9 HZ2 TRP 9 5.971 -7.423 -8.376 70 HZ3 TRP 9 HZ3 TRP 9 6.498 -5.086 -4.791 71 HH2 TRP 9 HH2 TRP 9 6.901 -5.406 -7.215 72 H ALA 10 H ALA 10 4.302 -7.543 -0.898 73 HA ALA 10 HA ALA 10 2.192 -8.522 0.941 74 HB1 ALA 10 HB1 ALA 10 4.247 -8.981 2.196 75 HB2 ALA 10 HB2 ALA 10 4.822 -7.318 1.930 76 HB3 ALA 10 HB3 ALA 10 3.386 -7.606 2.926 77 H TRP 11 H TRP 11 0.689 -6.939 1.395 78 HA TRP 11 HA TRP 11 1.105 -4.376 -0.037 79 HB2 TRP 11 HB2 TRP 11 -0.803 -5.806 -0.623 80 HB3 TRP 11 HB3 TRP 11 -1.446 -5.748 0.984 81 HD1 TRP 11 HD1 TRP 11 -3.159 -3.964 1.506 82 HE1 TRP 11 HE1 TRP 11 -4.208 -1.999 0.259 83 HE3 TRP 11 HE3 TRP 11 0.082 -3.717 -2.438 84 HZ2 TRP 11 HZ2 TRP 11 -3.700 -0.502 -2.163 85 HZ3 TRP 11 HZ3 TRP 11 -0.233 -2.005 -4.221 86 HH2 TRP 11 HH2 TRP 11 -2.147 -0.430 -4.116 87 H LYS 12 H LYS 12 1.185 -2.434 0.951 88 HA LYS 12 HA LYS 12 0.763 -2.368 3.919 89 HB2 LYS 12 HB2 LYS 12 3.018 -1.103 2.309 90 HB3 LYS 12 HB3 LYS 12 2.768 -0.882 4.024 91 HG2 LYS 12 HG2 LYS 12 3.377 -3.578 2.699 92 HG3 LYS 12 HG3 LYS 12 4.537 -2.537 3.484 93 HD2 LYS 12 HD2 LYS 12 3.258 -2.746 5.629 94 HD3 LYS 12 HD3 LYS 12 2.167 -3.884 4.829 95 HE2 LYS 12 HE2 LYS 12 4.081 -5.386 4.348 96 HE3 LYS 12 HE3 LYS 12 5.181 -4.259 5.131 97 HZ1 LYS 12 HZ1 LYS 12 4.505 -6.058 6.636 98 HZ2 LYS 12 HZ2 LYS 12 4.032 -4.619 7.220 99 HZ3 LYS 12 HZ3 LYS 12 2.948 -5.617 6.512 100 HN1 NH2 13 HN1 NH2 13 0.248 -0.239 4.815 101 HN2 NH2 13 HN2 NH2 13 -0.478 0.979 3.769 Start of MODEL 20 1 H1 ALA 1 H1 ALA 1 -0.283 -0.371 -0.722 2 H2 ALA 1 H2 ALA 1 0.861 0.054 0.344 3 H3 ALA 1 H3 ALA 1 0.200 1.170 -0.646 4 HA ALA 1 HA ALA 1 1.312 0.238 -2.545 5 HB1 ALA 1 HB1 ALA 1 3.114 0.871 -0.157 6 HB2 ALA 1 HB2 ALA 1 3.642 0.864 -1.855 7 HB3 ALA 1 HB3 ALA 1 2.449 2.041 -1.299 8 H TRP 2 H TRP 2 2.712 -1.319 -3.423 9 HA TRP 2 HA TRP 2 2.750 -3.908 -2.000 10 HB2 TRP 2 HB2 TRP 2 3.384 -2.977 -4.824 11 HB3 TRP 2 HB3 TRP 2 3.917 -4.551 -4.249 12 HD1 TRP 2 HD1 TRP 2 1.167 -3.167 -6.104 13 HE1 TRP 2 HE1 TRP 2 -0.874 -4.703 -6.103 14 HE3 TRP 2 HE3 TRP 2 2.486 -6.174 -2.240 15 HZ2 TRP 2 HZ2 TRP 2 -1.836 -7.018 -4.581 16 HZ3 TRP 2 HZ3 TRP 2 1.001 -8.052 -1.492 17 HH2 TRP 2 HH2 TRP 2 -1.107 -8.499 -2.654 18 H ALA 3 H ALA 3 4.591 -5.017 -1.327 19 HA ALA 3 HA ALA 3 7.236 -3.909 -2.116 20 HB1 ALA 3 HB1 ALA 3 8.122 -4.232 0.148 21 HB2 ALA 3 HB2 ALA 3 6.703 -3.165 0.238 22 HB3 ALA 3 HB3 ALA 3 6.558 -4.870 0.706 23 H TRP 4 H TRP 4 8.728 -5.443 -2.669 24 HA TRP 4 HA TRP 4 7.805 -8.292 -2.580 25 HB2 TRP 4 HB2 TRP 4 8.210 -7.336 -4.818 26 HB3 TRP 4 HB3 TRP 4 9.867 -6.923 -4.357 27 HD1 TRP 4 HD1 TRP 4 11.573 -8.620 -5.213 28 HE1 TRP 4 HE1 TRP 4 11.549 -11.032 -6.059 29 HE3 TRP 4 HE3 TRP 4 6.680 -9.753 -4.264 30 HZ2 TRP 4 HZ2 TRP 4 9.639 -13.145 -6.389 31 HZ3 TRP 4 HZ3 TRP 4 5.787 -12.013 -4.871 32 HH2 TRP 4 HH2 TRP 4 7.231 -13.679 -5.951 33 H GLU 5 H GLU 5 8.660 -9.399 -0.919 34 HA GLU 5 HA GLU 5 11.524 -9.016 -0.213 35 HB2 GLU 5 HB2 GLU 5 9.174 -8.755 1.724 36 HB3 GLU 5 HB3 GLU 5 10.855 -8.944 2.224 37 HG2 GLU 5 HG2 GLU 5 11.471 -6.858 1.051 38 HG3 GLU 5 HG3 GLU 5 9.780 -6.616 0.612 39 H AIB 6 H AIB 6 12.527 -10.869 0.472 40 HB11 AIB 6 HB11 AIB 6 13.715 -12.788 -0.539 41 HB12 AIB 6 HB12 AIB 6 13.935 -12.605 1.219 42 HB13 AIB 6 HB13 AIB 6 13.594 -14.195 0.539 43 HB21 AIB 6 HB21 AIB 6 10.429 -13.233 2.174 44 HB22 AIB 6 HB22 AIB 6 11.774 -14.380 2.178 45 HB23 AIB 6 HB23 AIB 6 12.026 -12.722 2.754 46 H GLY 7 H GLY 7 11.376 -12.173 -1.840 47 HA2 GLY 7 HA2 GLY 7 10.530 -13.193 -3.734 48 HA3 GLY 7 HA3 GLY 7 10.673 -14.764 -2.922 49 H LYS 8 H LYS 8 8.803 -12.155 -1.434 50 HA LYS 8 HA LYS 8 6.231 -13.320 -2.421 51 HB2 LYS 8 HB2 LYS 8 7.011 -12.839 0.489 52 HB3 LYS 8 HB3 LYS 8 5.343 -13.128 -0.066 53 HG2 LYS 8 HG2 LYS 8 6.061 -15.356 -0.913 54 HG3 LYS 8 HG3 LYS 8 7.705 -15.047 -0.321 55 HD2 LYS 8 HD2 LYS 8 6.863 -14.881 1.985 56 HD3 LYS 8 HD3 LYS 8 5.216 -15.160 1.416 57 HE2 LYS 8 HE2 LYS 8 5.946 -17.379 0.481 58 HE3 LYS 8 HE3 LYS 8 7.564 -17.081 1.103 59 HZ1 LYS 8 HZ1 LYS 8 6.668 -17.025 3.337 60 HZ2 LYS 8 HZ2 LYS 8 5.148 -17.305 2.821 61 HZ3 LYS 8 HZ3 LYS 8 6.284 -18.460 2.634 62 H TRP 9 H TRP 9 4.490 -11.882 -2.536 63 HA TRP 9 HA TRP 9 5.189 -9.007 -2.384 64 HB2 TRP 9 HB2 TRP 9 2.791 -10.553 -3.453 65 HB3 TRP 9 HB3 TRP 9 2.737 -8.824 -3.216 66 HD1 TRP 9 HD1 TRP 9 3.153 -11.011 -5.970 67 HE1 TRP 9 HE1 TRP 9 4.386 -9.907 -7.930 68 HE3 TRP 9 HE3 TRP 9 5.048 -6.892 -3.542 69 HZ2 TRP 9 HZ2 TRP 9 5.919 -7.500 -8.405 70 HZ3 TRP 9 HZ3 TRP 9 6.346 -5.210 -4.791 71 HH2 TRP 9 HH2 TRP 9 6.778 -5.483 -7.205 72 H ALA 10 H ALA 10 4.183 -7.528 -1.031 73 HA ALA 10 HA ALA 10 2.152 -8.486 0.905 74 HB1 ALA 10 HB1 ALA 10 4.830 -7.249 1.719 75 HB2 ALA 10 HB2 ALA 10 3.463 -7.530 2.824 76 HB3 ALA 10 HB3 ALA 10 4.276 -8.902 2.062 77 H TRP 11 H TRP 11 0.640 -6.946 1.345 78 HA TRP 11 HA TRP 11 1.041 -4.273 0.063 79 HB2 TRP 11 HB2 TRP 11 -0.826 -5.723 -0.733 80 HB3 TRP 11 HB3 TRP 11 -1.526 -5.743 0.852 81 HD1 TRP 11 HD1 TRP 11 -3.319 -3.959 1.296 82 HE1 TRP 11 HE1 TRP 11 -4.200 -1.864 0.078 83 HE3 TRP 11 HE3 TRP 11 0.208 -3.612 -2.359 84 HZ2 TRP 11 HZ2 TRP 11 -3.486 -0.283 -2.212 85 HZ3 TRP 11 HZ3 TRP 11 0.045 -1.854 -4.119 86 HH2 TRP 11 HH2 TRP 11 -1.791 -0.167 -4.038 87 H LYS 12 H LYS 12 1.479 -2.610 1.357 88 HA LYS 12 HA LYS 12 0.259 -2.351 4.046 89 HB2 LYS 12 HB2 LYS 12 2.559 -2.246 5.125 90 HB3 LYS 12 HB3 LYS 12 2.055 -3.846 4.630 91 HG2 LYS 12 HG2 LYS 12 3.453 -3.744 2.619 92 HG3 LYS 12 HG3 LYS 12 3.990 -2.106 3.053 93 HD2 LYS 12 HD2 LYS 12 5.001 -2.963 5.108 94 HD3 LYS 12 HD3 LYS 12 4.340 -4.574 4.810 95 HE2 LYS 12 HE2 LYS 12 5.679 -4.748 2.705 96 HE3 LYS 12 HE3 LYS 12 6.336 -3.144 2.996 97 HZ1 LYS 12 HZ1 LYS 12 6.707 -5.440 4.844 98 HZ2 LYS 12 HZ2 LYS 12 7.813 -4.985 3.763 99 HZ3 LYS 12 HZ3 LYS 12 7.423 -3.981 4.983 100 HN1 NH2 13 HN1 NH2 13 1.163 -0.303 5.185 101 HN2 NH2 13 HN2 NH2 13 1.469 1.059 4.128