FMO DATABASE

FMODB ID: LQKR9

Calculation Name: 1WQ5-B-Xray547

Preferred Name: Tryptophan synthase alpha /beta chains

Target Type: PROTEIN COMPLEX

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1WQ5

Chain ID: B

ChEMBL ID: CHEMBL3885646

UniProt ID: P0A877

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	268
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3358369.073847
FMO2-HF: Nuclear repulsion	3258047.028157
FMO2-HF: Total energy	-100322.04569
FMO2-MP2: Total energy	-100615.691452

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1001:MET)

Summations of interaction energy for fragment #1(A:1001:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-59.818	-54.288	2.262	-2.404	-5.392	-0.021

Interaction energy analysis for fragmet #1(A:1001:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.820 / q_NPA : 0.904

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1003	ARG	1	0.812	0.893	2.268	39.910	42.791	1.628	-1.437	-3.073	-0.013
4	A	1004	TYR	0	0.002	-0.009	3.730	5.092	5.322	0.004	0.010	-0.244	0.000
5	A	1005	GLU	-1	-0.958	-0.975	4.704	-44.905	-44.672	-0.001	-0.013	-0.219	0.000
6	A	1006	SER	0	-0.031	-0.032	2.786	2.554	4.285	0.608	-0.879	-1.461	-0.008
94	A	1094	THR	0	-0.003	-0.012	3.141	-4.256	-3.856	0.024	-0.083	-0.342	0.000
95	A	1095	ILE	0	0.015	0.036	4.587	-2.147	-2.092	-0.001	-0.002	-0.053	0.000
7	A	1007	LEU	0	-0.018	-0.001	5.446	3.657	3.657	0.000	0.000	0.000	0.000
8	A	1008	PHE	0	0.025	-0.007	7.722	2.496	2.496	0.000	0.000	0.000	0.000
9	A	1009	ALA	0	-0.057	-0.018	8.397	2.122	2.122	0.000	0.000	0.000	0.000
10	A	1010	GLN	0	0.042	0.011	8.480	2.961	2.961	0.000	0.000	0.000	0.000
11	A	1011	LEU	0	-0.010	0.001	10.983	1.315	1.315	0.000	0.000	0.000	0.000
12	A	1012	LYS	1	0.913	0.960	12.757	21.485	21.485	0.000	0.000	0.000	0.000
13	A	1013	GLU	-1	-0.987	-0.984	14.219	-17.027	-17.027	0.000	0.000	0.000	0.000
14	A	1014	ARG	1	0.883	0.934	12.294	18.856	18.856	0.000	0.000	0.000	0.000
15	A	1015	LYS	1	0.908	0.966	17.287	13.513	13.513	0.000	0.000	0.000	0.000
16	A	1016	GLU	-1	-0.836	-0.904	16.004	-14.501	-14.501	0.000	0.000	0.000	0.000
17	A	1017	GLY	0	0.018	0.011	16.491	-0.626	-0.626	0.000	0.000	0.000	0.000
18	A	1018	ALA	0	-0.033	-0.040	13.254	-0.048	-0.048	0.000	0.000	0.000	0.000
19	A	1019	PHE	0	0.010	-0.008	15.108	0.696	0.696	0.000	0.000	0.000	0.000
20	A	1020	VAL	0	-0.023	-0.013	14.082	-0.602	-0.602	0.000	0.000	0.000	0.000
21	A	1021	PRO	0	-0.006	-0.001	16.100	0.607	0.607	0.000	0.000	0.000	0.000
22	A	1022	PHE	0	0.005	-0.008	17.729	-0.574	-0.574	0.000	0.000	0.000	0.000
23	A	1023	VAL	0	-0.010	-0.016	19.517	0.670	0.670	0.000	0.000	0.000	0.000
24	A	1024	THR	0	0.004	0.013	20.845	-0.722	-0.722	0.000	0.000	0.000	0.000
25	A	1025	LEU	0	0.014	0.003	18.426	0.169	0.169	0.000	0.000	0.000	0.000
26	A	1026	GLY	0	0.019	-0.021	22.353	0.355	0.355	0.000	0.000	0.000	0.000
27	A	1027	ASP	-1	-0.957	-0.935	25.124	-10.193	-10.193	0.000	0.000	0.000	0.000
28	A	1028	PRO	0	-0.003	-0.019	25.843	-0.326	-0.326	0.000	0.000	0.000	0.000
29	A	1029	GLY	0	0.049	0.000	27.940	0.375	0.375	0.000	0.000	0.000	0.000
30	A	1030	ILE	0	-0.003	-0.006	24.028	-0.209	-0.209	0.000	0.000	0.000	0.000
31	A	1031	GLU	-1	-0.890	-0.950	24.347	-11.765	-11.765	0.000	0.000	0.000	0.000
32	A	1032	GLN	0	-0.045	-0.044	24.832	-0.188	-0.188	0.000	0.000	0.000	0.000
33	A	1033	SER	0	0.023	0.019	23.169	-0.402	-0.402	0.000	0.000	0.000	0.000
34	A	1034	LEU	0	0.001	-0.004	19.138	-0.584	-0.584	0.000	0.000	0.000	0.000
35	A	1035	LYS	1	0.964	0.985	20.225	9.903	9.903	0.000	0.000	0.000	0.000
36	A	1036	ILE	0	0.002	0.011	21.673	-0.090	-0.090	0.000	0.000	0.000	0.000
37	A	1037	ILE	0	0.027	0.011	16.258	-0.269	-0.269	0.000	0.000	0.000	0.000
38	A	1038	ASP	-1	-0.804	-0.874	16.918	-15.655	-15.655	0.000	0.000	0.000	0.000
39	A	1039	THR	0	0.000	-0.011	18.127	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	1040	LEU	0	-0.032	-0.016	18.263	0.055	0.055	0.000	0.000	0.000	0.000
41	A	1041	ILE	0	-0.010	-0.009	12.809	-0.274	-0.274	0.000	0.000	0.000	0.000
42	A	1042	GLU	-1	-0.934	-0.941	15.924	-11.899	-11.899	0.000	0.000	0.000	0.000
43	A	1043	ALA	0	-0.012	-0.008	18.262	0.272	0.272	0.000	0.000	0.000	0.000
44	A	1044	GLY	0	-0.023	-0.012	16.692	0.369	0.369	0.000	0.000	0.000	0.000
45	A	1045	ALA	0	-0.023	-0.013	15.224	-0.093	-0.093	0.000	0.000	0.000	0.000
46	A	1046	ASP	-1	-0.802	-0.872	12.136	-17.849	-17.849	0.000	0.000	0.000	0.000
47	A	1047	ALA	0	-0.010	-0.027	10.327	-2.025	-2.025	0.000	0.000	0.000	0.000
48	A	1048	LEU	0	-0.031	-0.014	11.632	1.581	1.581	0.000	0.000	0.000	0.000
49	A	1049	GLU	-1	-0.820	-0.894	13.555	-18.709	-18.709	0.000	0.000	0.000	0.000
50	A	1050	LEU	0	-0.011	-0.026	15.246	1.061	1.061	0.000	0.000	0.000	0.000
51	A	1051	GLY	0	0.033	0.020	18.044	-0.226	-0.226	0.000	0.000	0.000	0.000
52	A	1052	ILE	0	-0.014	-0.016	18.873	0.097	0.097	0.000	0.000	0.000	0.000
53	A	1053	PRO	0	-0.014	-0.006	22.726	0.355	0.355	0.000	0.000	0.000	0.000
54	A	1054	PHE	0	-0.009	-0.024	26.095	-0.335	-0.335	0.000	0.000	0.000	0.000
55	A	1055	SER	0	0.001	-0.007	28.578	0.132	0.132	0.000	0.000	0.000	0.000
56	A	1056	ASP	-1	-0.845	-0.909	32.160	-9.571	-9.571	0.000	0.000	0.000	0.000
57	A	1057	PRO	0	-0.035	-0.015	32.493	0.272	0.272	0.000	0.000	0.000	0.000
58	A	1058	LEU	0	-0.062	-0.052	31.628	0.143	0.143	0.000	0.000	0.000	0.000
59	A	1059	ALA	0	0.039	0.035	35.063	-0.077	-0.077	0.000	0.000	0.000	0.000
60	A	1060	ASP	-1	-0.930	-0.975	37.294	-7.907	-7.907	0.000	0.000	0.000	0.000
61	A	1061	GLY	0	-0.002	-0.004	40.668	0.172	0.172	0.000	0.000	0.000	0.000
62	A	1062	PRO	0	-0.058	0.007	37.789	0.148	0.148	0.000	0.000	0.000	0.000
63	A	1063	THR	0	-0.018	-0.014	40.752	0.183	0.183	0.000	0.000	0.000	0.000
64	A	1064	ILE	0	-0.013	-0.013	42.226	-0.137	-0.137	0.000	0.000	0.000	0.000
65	A	1065	GLN	0	0.017	-0.006	42.644	0.018	0.018	0.000	0.000	0.000	0.000
66	A	1066	ASN	0	0.021	0.021	41.199	0.087	0.087	0.000	0.000	0.000	0.000
67	A	1067	ALA	0	-0.020	-0.003	41.923	-0.105	-0.105	0.000	0.000	0.000	0.000
68	A	1068	THR	0	0.005	0.004	43.061	0.132	0.132	0.000	0.000	0.000	0.000
69	A	1069	LEU	0	0.032	0.003	43.489	0.168	0.168	0.000	0.000	0.000	0.000
70	A	1070	ARG	1	0.950	0.963	40.966	6.987	6.987	0.000	0.000	0.000	0.000
71	A	1071	ALA	0	-0.008	-0.001	39.648	-0.173	-0.173	0.000	0.000	0.000	0.000
72	A	1072	PHE	0	-0.001	-0.001	39.793	-0.046	-0.046	0.000	0.000	0.000	0.000
73	A	1073	ALA	0	-0.009	0.012	36.669	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	1074	ALA	0	-0.002	0.002	33.404	-0.079	-0.079	0.000	0.000	0.000	0.000
75	A	1075	GLY	0	0.024	0.012	31.002	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	1076	VAL	0	-0.010	0.001	25.328	0.012	0.012	0.000	0.000	0.000	0.000
77	A	1077	THR	0	0.019	0.004	27.326	-0.228	-0.228	0.000	0.000	0.000	0.000
78	A	1078	PRO	0	0.092	0.027	24.074	-0.353	-0.353	0.000	0.000	0.000	0.000
79	A	1079	ALA	0	-0.028	-0.003	22.632	-0.653	-0.653	0.000	0.000	0.000	0.000
80	A	1080	GLN	0	0.104	0.049	22.390	-0.447	-0.447	0.000	0.000	0.000	0.000
81	A	1081	CYS	0	-0.019	0.005	20.968	-0.270	-0.270	0.000	0.000	0.000	0.000
82	A	1082	PHE	0	0.009	-0.015	16.575	-0.585	-0.585	0.000	0.000	0.000	0.000
83	A	1083	GLU	-1	-0.939	-0.960	17.639	-13.622	-13.622	0.000	0.000	0.000	0.000
84	A	1084	MET	0	-0.038	-0.019	18.556	-0.239	-0.239	0.000	0.000	0.000	0.000
85	A	1085	LEU	0	0.002	0.009	14.555	-0.534	-0.534	0.000	0.000	0.000	0.000
86	A	1086	ALA	0	0.032	0.020	13.933	-1.229	-1.229	0.000	0.000	0.000	0.000
87	A	1087	LEU	0	0.000	-0.001	14.313	-0.629	-0.629	0.000	0.000	0.000	0.000
88	A	1088	ILE	0	-0.041	-0.018	12.869	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	1089	ARG	1	0.743	0.846	7.469	29.280	29.280	0.000	0.000	0.000	0.000
90	A	1090	GLN	0	-0.051	-0.028	10.184	-1.062	-1.062	0.000	0.000	0.000	0.000
91	A	1091	LYS	1	0.829	0.904	12.531	15.597	15.597	0.000	0.000	0.000	0.000
92	A	1092	HIS	1	0.826	0.901	10.089	18.584	18.584	0.000	0.000	0.000	0.000
93	A	1093	PRO	0	0.091	0.059	5.977	-1.460	-1.460	0.000	0.000	0.000	0.000
96	A	1096	PRO	0	0.006	0.009	6.323	-1.268	-1.268	0.000	0.000	0.000	0.000
97	A	1097	ILE	0	-0.012	-0.012	7.728	2.924	2.924	0.000	0.000	0.000	0.000
98	A	1098	GLY	0	0.051	0.035	10.760	-1.546	-1.546	0.000	0.000	0.000	0.000
99	A	1099	LEU	0	-0.041	-0.017	13.300	1.157	1.157	0.000	0.000	0.000	0.000
100	A	1100	LEU	0	0.000	0.007	16.698	-0.111	-0.111	0.000	0.000	0.000	0.000
101	A	1101	MET	0	-0.050	-0.027	20.028	0.169	0.169	0.000	0.000	0.000	0.000
102	A	1102	TYR	0	0.028	0.016	22.940	0.001	0.001	0.000	0.000	0.000	0.000
103	A	1103	ALA	0	0.037	-0.012	24.627	-0.307	-0.307	0.000	0.000	0.000	0.000
104	A	1104	ASN	0	-0.044	-0.007	25.685	-0.077	-0.077	0.000	0.000	0.000	0.000
105	A	1105	LEU	0	0.002	0.006	23.365	0.107	0.107	0.000	0.000	0.000	0.000
106	A	1106	VAL	0	0.007	-0.002	21.152	-0.109	-0.109	0.000	0.000	0.000	0.000
107	A	1107	PHE	0	-0.012	-0.024	23.626	-0.167	-0.167	0.000	0.000	0.000	0.000
108	A	1108	ASN	0	-0.058	-0.021	26.856	-0.070	-0.070	0.000	0.000	0.000	0.000
109	A	1109	LYS	1	0.824	0.909	22.403	13.891	13.891	0.000	0.000	0.000	0.000
110	A	1110	GLY	0	0.044	0.044	24.571	0.073	0.073	0.000	0.000	0.000	0.000
111	A	1111	ILE	0	0.008	-0.022	20.025	-0.628	-0.628	0.000	0.000	0.000	0.000
112	A	1112	ASP	-1	-0.797	-0.892	18.172	-18.463	-18.463	0.000	0.000	0.000	0.000
113	A	1113	GLU	-1	-0.829	-0.899	17.826	-15.581	-15.581	0.000	0.000	0.000	0.000
114	A	1114	PHE	0	0.097	0.037	18.160	-0.744	-0.744	0.000	0.000	0.000	0.000
115	A	1115	TYR	0	0.044	0.014	14.162	-0.410	-0.410	0.000	0.000	0.000	0.000
116	A	1116	ALA	0	0.027	0.019	13.685	-1.805	-1.805	0.000	0.000	0.000	0.000
117	A	1117	GLN	0	-0.037	-0.012	14.504	-1.176	-1.176	0.000	0.000	0.000	0.000
118	A	1118	CYS	0	-0.044	-0.019	13.231	-0.199	-0.199	0.000	0.000	0.000	0.000
119	A	1119	GLU	-1	-0.783	-0.874	9.153	-29.553	-29.553	0.000	0.000	0.000	0.000
120	A	1120	LYS	1	0.846	0.928	10.202	17.501	17.501	0.000	0.000	0.000	0.000
121	A	1121	VAL	0	-0.050	-0.019	12.689	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	1122	GLY	0	0.005	0.005	9.135	-0.112	-0.112	0.000	0.000	0.000	0.000
123	A	1123	VAL	0	-0.031	-0.010	8.697	-1.421	-1.421	0.000	0.000	0.000	0.000
124	A	1124	ASP	-1	-0.743	-0.834	6.225	-41.684	-41.684	0.000	0.000	0.000	0.000
125	A	1125	SER	0	-0.020	-0.013	9.130	-0.958	-0.958	0.000	0.000	0.000	0.000
126	A	1126	VAL	0	0.007	-0.002	12.416	1.130	1.130	0.000	0.000	0.000	0.000
127	A	1127	LEU	0	-0.005	0.010	16.089	-0.067	-0.067	0.000	0.000	0.000	0.000
128	A	1128	VAL	0	-0.013	-0.014	19.121	0.432	0.432	0.000	0.000	0.000	0.000
129	A	1129	ALA	0	-0.003	-0.013	22.159	0.196	0.196	0.000	0.000	0.000	0.000
130	A	1130	ASP	-1	-0.809	-0.892	24.796	-11.875	-11.875	0.000	0.000	0.000	0.000
131	A	1131	VAL	0	-0.032	-0.009	23.864	0.342	0.342	0.000	0.000	0.000	0.000
132	A	1132	PRO	0	0.020	0.031	25.387	-0.441	-0.441	0.000	0.000	0.000	0.000
133	A	1133	VAL	0	-0.008	-0.007	23.501	-0.525	-0.525	0.000	0.000	0.000	0.000
134	A	1134	GLU	-1	-0.875	-0.934	24.657	-11.664	-11.664	0.000	0.000	0.000	0.000
135	A	1135	GLU	-1	-0.908	-0.954	26.678	-10.587	-10.587	0.000	0.000	0.000	0.000
136	A	1136	SER	0	-0.047	-0.042	21.300	-0.567	-0.567	0.000	0.000	0.000	0.000
137	A	1137	ALA	0	-0.034	-0.011	21.115	-0.807	-0.807	0.000	0.000	0.000	0.000
138	A	1138	PRO	0	-0.002	-0.008	20.521	-0.796	-0.796	0.000	0.000	0.000	0.000
139	A	1139	PHE	0	0.062	0.025	19.451	-0.684	-0.684	0.000	0.000	0.000	0.000
140	A	1140	ARG	1	0.933	0.973	16.448	14.720	14.720	0.000	0.000	0.000	0.000
141	A	1141	GLN	0	-0.012	0.005	15.486	-1.259	-1.259	0.000	0.000	0.000	0.000
142	A	1142	ALA	0	-0.006	-0.005	15.792	-0.926	-0.926	0.000	0.000	0.000	0.000
143	A	1143	ALA	0	0.013	0.005	13.464	-0.964	-0.964	0.000	0.000	0.000	0.000
144	A	1144	LEU	0	-0.009	-0.008	10.991	-2.119	-2.119	0.000	0.000	0.000	0.000
145	A	1145	ARG	1	0.760	0.873	10.768	15.436	15.436	0.000	0.000	0.000	0.000
146	A	1146	HIS	1	0.759	0.869	11.514	22.161	22.161	0.000	0.000	0.000	0.000
147	A	1147	ASN	0	-0.052	-0.035	6.119	-4.379	-4.379	0.000	0.000	0.000	0.000
148	A	1148	VAL	0	0.002	0.025	7.314	-3.885	-3.885	0.000	0.000	0.000	0.000
149	A	1149	ALA	0	-0.013	-0.017	9.681	1.418	1.418	0.000	0.000	0.000	0.000
150	A	1150	PRO	0	-0.041	-0.017	11.076	1.446	1.446	0.000	0.000	0.000	0.000
151	A	1151	ILE	0	0.008	0.001	13.193	-0.473	-0.473	0.000	0.000	0.000	0.000
152	A	1152	PHE	0	0.020	-0.014	16.772	0.866	0.866	0.000	0.000	0.000	0.000
153	A	1153	ILE	0	0.025	0.015	20.045	-0.311	-0.311	0.000	0.000	0.000	0.000
154	A	1154	CYS	0	-0.006	0.000	22.637	0.404	0.404	0.000	0.000	0.000	0.000
155	A	1155	PRO	0	0.041	0.027	24.248	0.046	0.046	0.000	0.000	0.000	0.000
156	A	1156	PRO	0	0.010	-0.010	27.787	0.003	0.003	0.000	0.000	0.000	0.000
157	A	1157	ASN	0	-0.009	-0.019	29.191	-0.093	-0.093	0.000	0.000	0.000	0.000
158	A	1158	ALA	0	0.020	0.029	28.040	0.260	0.260	0.000	0.000	0.000	0.000
159	A	1159	ASP	-1	-0.786	-0.898	30.027	-9.989	-9.989	0.000	0.000	0.000	0.000
160	A	1160	ASP	-1	-0.775	-0.852	29.177	-11.394	-11.394	0.000	0.000	0.000	0.000
161	A	1161	ASP	-1	-0.891	-0.940	27.903	-10.703	-10.703	0.000	0.000	0.000	0.000
162	A	1162	LEU	0	0.002	0.005	26.089	-0.548	-0.548	0.000	0.000	0.000	0.000
163	A	1163	LEU	0	-0.007	-0.013	24.841	-0.658	-0.658	0.000	0.000	0.000	0.000
164	A	1164	ARG	1	0.877	0.930	23.268	10.894	10.894	0.000	0.000	0.000	0.000
165	A	1165	GLN	0	-0.010	0.004	22.485	-0.825	-0.825	0.000	0.000	0.000	0.000
166	A	1166	ILE	0	0.021	0.007	20.349	-0.823	-0.823	0.000	0.000	0.000	0.000
167	A	1167	ALA	0	-0.024	-0.007	18.922	-1.030	-1.030	0.000	0.000	0.000	0.000
168	A	1168	SER	0	-0.059	-0.019	17.593	-0.950	-0.950	0.000	0.000	0.000	0.000
169	A	1169	TYR	0	-0.064	-0.045	16.967	-1.174	-1.174	0.000	0.000	0.000	0.000
170	A	1170	GLY	0	0.017	0.027	15.980	-0.807	-0.807	0.000	0.000	0.000	0.000
171	A	1171	ARG	1	0.865	0.922	10.395	23.002	23.002	0.000	0.000	0.000	0.000
172	A	1172	GLY	0	0.060	0.035	9.126	0.484	0.484	0.000	0.000	0.000	0.000
173	A	1173	TYR	0	-0.073	-0.076	10.095	0.661	0.661	0.000	0.000	0.000	0.000
174	A	1174	THR	0	-0.015	-0.017	13.361	0.264	0.264	0.000	0.000	0.000	0.000
175	A	1175	TYR	0	0.034	0.017	17.151	0.637	0.637	0.000	0.000	0.000	0.000
176	A	1176	LEU	0	-0.017	-0.010	19.581	0.545	0.545	0.000	0.000	0.000	0.000
177	A	1177	LEU	0	-0.009	0.003	22.402	0.135	0.135	0.000	0.000	0.000	0.000
178	A	1178	SER	0	0.021	-0.008	25.543	0.403	0.403	0.000	0.000	0.000	0.000
179	A	1179	ARG	1	0.944	0.953	27.656	9.414	9.414	0.000	0.000	0.000	0.000
180	A	1180	ALA	0	-0.017	0.000	30.947	0.250	0.250	0.000	0.000	0.000	0.000
181	A	1181	GLY	0	0.039	0.028	29.862	0.178	0.178	0.000	0.000	0.000	0.000
182	A	1182	VAL	0	-0.006	-0.004	30.893	-0.050	-0.050	0.000	0.000	0.000	0.000
183	A	1183	THR	0	-0.067	-0.035	33.713	0.220	0.220	0.000	0.000	0.000	0.000
184	A	1184	GLY	0	0.020	-0.005	35.838	0.148	0.148	0.000	0.000	0.000	0.000
185	A	1185	ALA	0	-0.041	-0.009	38.732	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	1186	GLU	-1	-0.776	-0.881	35.746	-8.808	-8.808	0.000	0.000	0.000	0.000
187	A	1187	ASN	0	-0.081	-0.045	39.172	0.250	0.250	0.000	0.000	0.000	0.000
188	A	1188	ARG	1	0.760	0.880	33.299	9.591	9.591	0.000	0.000	0.000	0.000
189	A	1189	ALA	0	0.035	0.012	36.465	-0.150	-0.150	0.000	0.000	0.000	0.000
190	A	1190	ALA	0	-0.004	-0.004	32.731	-0.235	-0.235	0.000	0.000	0.000	0.000
191	A	1191	LEU	0	0.001	-0.003	31.129	0.246	0.246	0.000	0.000	0.000	0.000
192	A	1192	PRO	0	-0.020	-0.028	31.115	-0.203	-0.203	0.000	0.000	0.000	0.000
193	A	1193	LEU	0	0.032	0.033	23.888	-0.161	-0.161	0.000	0.000	0.000	0.000
194	A	1194	ASN	0	0.059	0.022	26.198	-0.254	-0.254	0.000	0.000	0.000	0.000
195	A	1195	HIS	0	0.003	0.011	26.952	-0.196	-0.196	0.000	0.000	0.000	0.000
196	A	1196	LEU	0	-0.002	0.016	25.447	-0.236	-0.236	0.000	0.000	0.000	0.000
197	A	1197	VAL	0	0.007	0.006	21.860	-0.583	-0.583	0.000	0.000	0.000	0.000
198	A	1198	ALA	0	-0.032	-0.008	22.596	-0.548	-0.548	0.000	0.000	0.000	0.000
199	A	1199	LYS	1	0.809	0.889	24.424	10.836	10.836	0.000	0.000	0.000	0.000
200	A	1200	LEU	0	0.037	0.007	20.169	-0.299	-0.299	0.000	0.000	0.000	0.000
201	A	1201	LYS	1	0.872	0.948	19.115	13.927	13.927	0.000	0.000	0.000	0.000
202	A	1202	GLU	-1	-0.856	-0.913	20.972	-11.750	-11.750	0.000	0.000	0.000	0.000
203	A	1203	TYR	0	-0.097	-0.096	22.034	0.091	0.091	0.000	0.000	0.000	0.000
204	A	1204	ASN	0	-0.060	-0.028	15.542	0.088	0.088	0.000	0.000	0.000	0.000
205	A	1205	ALA	0	0.045	0.032	16.403	-1.139	-1.139	0.000	0.000	0.000	0.000
206	A	1206	ALA	0	0.000	0.018	13.030	-0.585	-0.585	0.000	0.000	0.000	0.000
207	A	1207	PRO	0	-0.010	0.006	12.131	1.510	1.510	0.000	0.000	0.000	0.000
208	A	1208	PRO	0	-0.009	0.009	14.998	-0.361	-0.361	0.000	0.000	0.000	0.000
209	A	1209	LEU	0	0.017	0.026	13.881	0.176	0.176	0.000	0.000	0.000	0.000
210	A	1210	GLN	0	0.004	0.001	18.061	0.607	0.607	0.000	0.000	0.000	0.000
211	A	1211	GLY	0	0.060	0.026	21.349	-0.225	-0.225	0.000	0.000	0.000	0.000
212	A	1212	PHE	0	0.028	0.005	22.963	0.408	0.408	0.000	0.000	0.000	0.000
213	A	1213	GLY	0	0.009	0.013	26.394	0.082	0.082	0.000	0.000	0.000	0.000
214	A	1214	ILE	0	-0.017	0.007	23.163	0.344	0.344	0.000	0.000	0.000	0.000
215	A	1215	SER	0	-0.068	-0.021	25.862	-0.175	-0.175	0.000	0.000	0.000	0.000
216	A	1216	ALA	0	0.061	0.035	27.785	0.014	0.014	0.000	0.000	0.000	0.000
217	A	1217	PRO	0	0.065	-0.002	26.429	-0.240	-0.240	0.000	0.000	0.000	0.000
218	A	1218	ASP	-1	-0.911	-0.950	26.925	-9.640	-9.640	0.000	0.000	0.000	0.000
219	A	1219	GLN	0	0.060	0.029	27.663	-0.206	-0.206	0.000	0.000	0.000	0.000
220	A	1220	VAL	0	-0.025	-0.004	21.712	-0.296	-0.296	0.000	0.000	0.000	0.000
221	A	1221	LYS	1	0.881	0.931	23.902	10.190	10.190	0.000	0.000	0.000	0.000
222	A	1222	ALA	0	-0.006	-0.004	25.766	-0.135	-0.135	0.000	0.000	0.000	0.000
223	A	1223	ALA	0	-0.041	-0.026	23.005	-0.029	-0.029	0.000	0.000	0.000	0.000
224	A	1224	ILE	0	0.005	0.010	19.734	-0.336	-0.336	0.000	0.000	0.000	0.000
225	A	1225	ASP	-1	-0.818	-0.891	22.676	-10.700	-10.700	0.000	0.000	0.000	0.000
226	A	1226	ALA	0	-0.083	-0.041	25.780	0.230	0.230	0.000	0.000	0.000	0.000
227	A	1227	GLY	0	-0.011	-0.013	22.625	-0.038	-0.038	0.000	0.000	0.000	0.000
228	A	1228	ALA	0	-0.051	-0.030	20.558	-0.586	-0.586	0.000	0.000	0.000	0.000
229	A	1229	ALA	0	-0.024	-0.007	15.047	0.051	0.051	0.000	0.000	0.000	0.000
230	A	1230	GLY	0	0.062	0.007	15.857	-0.722	-0.722	0.000	0.000	0.000	0.000
231	A	1231	ALA	0	-0.046	-0.014	17.637	0.506	0.506	0.000	0.000	0.000	0.000
232	A	1232	ILE	0	0.007	0.014	17.168	-0.304	-0.304	0.000	0.000	0.000	0.000
233	A	1233	SER	0	-0.068	-0.057	19.926	0.775	0.775	0.000	0.000	0.000	0.000
234	A	1234	GLY	0	0.074	0.036	21.880	-0.402	-0.402	0.000	0.000	0.000	0.000
235	A	1235	SER	0	-0.027	-0.010	24.240	0.309	0.309	0.000	0.000	0.000	0.000
236	A	1236	ALA	0	0.047	0.015	27.078	0.254	0.254	0.000	0.000	0.000	0.000
237	A	1237	ILE	0	-0.004	0.009	21.902	0.193	0.193	0.000	0.000	0.000	0.000
238	A	1238	VAL	0	0.053	0.019	26.158	0.176	0.176	0.000	0.000	0.000	0.000
239	A	1239	LYS	1	0.865	0.942	28.383	9.077	9.077	0.000	0.000	0.000	0.000
240	A	1240	ILE	0	0.003	0.001	27.819	0.321	0.321	0.000	0.000	0.000	0.000
241	A	1241	ILE	0	0.011	-0.008	25.445	0.187	0.187	0.000	0.000	0.000	0.000
242	A	1242	GLU	-1	-0.867	-0.942	29.991	-8.643	-8.643	0.000	0.000	0.000	0.000
243	A	1243	GLN	0	-0.039	-0.034	33.435	0.227	0.227	0.000	0.000	0.000	0.000
244	A	1244	HIS	0	-0.062	-0.031	32.137	0.158	0.158	0.000	0.000	0.000	0.000
245	A	1245	ILE	0	0.019	0.021	32.667	-0.080	-0.080	0.000	0.000	0.000	0.000
246	A	1246	ASN	0	-0.049	-0.025	34.227	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	1247	GLU	-1	-0.840	-0.907	34.733	-7.698	-7.698	0.000	0.000	0.000	0.000
248	A	1248	PRO	0	0.038	0.023	30.778	-0.151	-0.151	0.000	0.000	0.000	0.000
249	A	1249	GLU	-1	-0.866	-0.948	29.819	-9.673	-9.673	0.000	0.000	0.000	0.000
250	A	1250	LYS	1	0.808	0.892	30.132	7.684	7.684	0.000	0.000	0.000	0.000
251	A	1251	MET	0	0.010	0.052	28.219	-0.253	-0.253	0.000	0.000	0.000	0.000
252	A	1252	LEU	0	0.002	0.013	24.495	-0.225	-0.225	0.000	0.000	0.000	0.000
253	A	1253	ALA	0	0.010	0.007	26.360	-0.232	-0.232	0.000	0.000	0.000	0.000
254	A	1254	ALA	0	0.013	0.001	28.482	-0.077	-0.077	0.000	0.000	0.000	0.000
255	A	1255	LEU	0	0.012	0.005	24.164	-0.128	-0.128	0.000	0.000	0.000	0.000
256	A	1256	LYS	1	0.863	0.923	23.381	10.833	10.833	0.000	0.000	0.000	0.000
257	A	1257	VAL	0	-0.034	-0.023	24.956	-0.131	-0.131	0.000	0.000	0.000	0.000
258	A	1258	PHE	0	-0.012	-0.001	23.439	0.042	0.042	0.000	0.000	0.000	0.000
259	A	1259	VAL	0	0.004	-0.004	19.669	-0.075	-0.075	0.000	0.000	0.000	0.000
260	A	1260	GLN	0	0.006	0.015	22.266	0.105	0.105	0.000	0.000	0.000	0.000
261	A	1261	PRO	0	-0.027	-0.021	23.489	-0.146	-0.146	0.000	0.000	0.000	0.000
262	A	1262	MET	0	-0.025	0.014	22.703	0.077	0.077	0.000	0.000	0.000	0.000
263	A	1263	LYS	1	0.847	0.911	15.259	15.700	15.700	0.000	0.000	0.000	0.000
264	A	1264	ALA	0	-0.047	-0.012	20.447	-0.223	-0.223	0.000	0.000	0.000	0.000
265	A	1265	ALA	0	-0.014	-0.009	23.096	0.067	0.067	0.000	0.000	0.000	0.000
266	A	1266	THR	0	-0.084	-0.055	18.310	-0.162	-0.162	0.000	0.000	0.000	0.000
267	A	1267	ARG	1	0.887	0.940	19.075	12.405	12.405	0.000	0.000	0.000	0.000
268	A	1268	SER	-1	-0.932	-0.954	22.032	-10.697	-10.697	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1001:MET)