FMO DATABASE

FMODB ID: KKG63

Calculation Name: 5TDQ-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TDQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H3P7

Base Structure: X-ray

Registration Date: 2025-07-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	245
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1213849.748099
FMO2-HF: Nuclear repulsion	1161274.489342
FMO2-HF: Total energy	-52575.258757
FMO2-MP2: Total energy	-52730.940922

3D Structure

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:367:PRO)

Summations of interaction energy for fragment #1(A:367:PRO)

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.
-4.596	-1.42	-0.014	-1.216	-1.945	0.001

Interaction energy analysis for fragmet #1(A:367:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.025

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	368	VAL	0	-0.090	0.099	3.966	-0.443	0.196	0.006	-0.250	-0.395	0.001
4	A	369	ILE	0	0.048	-0.132	3.823	-1.461	0.341	-0.027	-0.813	-0.962	0.001
5	A	369	ILE	0	-0.040	0.141	3.892	-0.155	0.088	0.001	-0.047	-0.197	0.000
6	A	370	ALA	0	0.111	-0.099	6.498	0.199	0.199	0.000	0.000	0.000	0.000
7	A	370	ALA	0	-0.060	0.120	10.200	0.024	0.024	0.000	0.000	0.000	0.000
8	A	371	ALA	0	0.119	-0.104	10.077	-0.108	-0.108	0.000	0.000	0.000	0.000
9	A	371	ALA	0	-0.083	0.114	12.844	0.013	0.013	0.000	0.000	0.000	0.000
10	A	372	PRO	0	-0.051	-0.106	12.472	0.053	0.053	0.000	0.000	0.000	0.000
11	A	373	SER	0	0.082	0.027	14.957	0.011	0.011	0.000	0.000	0.000	0.000
12	A	373	SER	0	-0.071	0.056	18.841	0.005	0.005	0.000	0.000	0.000	0.000
13	A	374	MET	0	0.051	-0.110	18.693	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	374	MET	0	-0.091	0.095	17.641	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	375	TRP	0	0.044	-0.063	21.351	0.006	0.006	0.000	0.000	0.000	0.000
16	A	375	TRP	0	-0.115	0.065	21.444	0.001	0.001	0.000	0.000	0.000	0.000
17	A	376	THR	0	0.006	-0.080	25.144	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	376	THR	0	-0.034	0.047	27.388	0.000	0.000	0.000	0.000	0.000	0.000
19	A	377	ARG	0	0.081	-0.116	28.372	0.006	0.006	0.000	0.000	0.000	0.000
20	A	377	ARG	1	0.755	1.016	29.957	0.065	0.065	0.000	0.000	0.000	0.000
21	A	378	PRO	0	0.115	-0.049	31.512	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	379	GLN	0	-0.056	-0.013	34.773	0.000	0.000	0.000	0.000	0.000	0.000
23	A	379	GLN	0	-0.011	0.111	34.394	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	380	ILE	0	0.191	-0.098	34.600	0.000	0.000	0.000	0.000	0.000	0.000
25	A	380	ILE	0	-0.077	0.124	33.551	0.001	0.001	0.000	0.000	0.000	0.000
26	A	381	LYS	0	0.063	-0.089	35.527	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	381	LYS	1	0.824	1.018	38.224	0.050	0.050	0.000	0.000	0.000	0.000
28	A	382	ASP	0	0.139	-0.051	38.322	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	382	ASP	-1	-0.962	-0.841	37.935	-0.042	-0.042	0.000	0.000	0.000	0.000
30	A	383	PHE	0	0.112	-0.054	33.697	0.002	0.002	0.000	0.000	0.000	0.000
31	A	383	PHE	0	-0.139	0.057	28.888	0.001	0.001	0.000	0.000	0.000	0.000
32	A	384	LYS	0	0.091	-0.110	34.700	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	384	LYS	1	0.704	0.975	34.752	0.069	0.069	0.000	0.000	0.000	0.000
34	A	385	GLU	0	0.147	-0.050	35.815	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	385	GLU	-1	-0.987	-0.849	39.622	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	386	LYS	0	0.090	-0.086	37.226	0.001	0.001	0.000	0.000	0.000	0.000
37	A	386	LYS	1	0.713	0.969	36.463	0.042	0.042	0.000	0.000	0.000	0.000
38	A	387	ILE	0	-0.007	-0.117	33.637	0.002	0.002	0.000	0.000	0.000	0.000
39	A	387	ILE	0	-0.100	0.073	30.623	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	388	GLN	0	0.154	-0.042	34.541	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	388	GLN	0	-0.131	0.046	37.125	0.001	0.001	0.000	0.000	0.000	0.000
42	A	389	GLN	0	0.070	-0.057	37.385	0.000	0.000	0.000	0.000	0.000	0.000
43	A	389	GLN	0	-0.134	0.057	38.360	0.001	0.001	0.000	0.000	0.000	0.000
44	A	390	ASP	0	0.049	-0.113	37.326	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	390	ASP	-1	-0.967	-0.859	40.313	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	391	ALA	0	0.049	-0.082	35.507	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	391	ALA	0	-0.139	0.063	34.508	0.001	0.001	0.000	0.000	0.000	0.000
48	A	392	ASP	0	0.090	-0.089	33.779	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	392	ASP	-1	-0.925	-0.830	34.608	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	393	SER	0	0.003	-0.090	30.179	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	393	SER	0	-0.097	0.027	29.179	0.001	0.001	0.000	0.000	0.000	0.000
52	A	394	VAL	0	0.098	-0.114	30.182	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	394	VAL	0	-0.105	0.111	33.832	0.000	0.000	0.000	0.000	0.000	0.000
54	A	395	ILE	0	0.062	-0.100	29.624	0.004	0.004	0.000	0.000	0.000	0.000
55	A	395	ILE	0	-0.133	0.084	26.973	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	396	THR	0	0.088	-0.099	31.166	0.000	0.000	0.000	0.000	0.000	0.000
57	A	396	THR	0	-0.050	0.081	34.326	0.002	0.002	0.000	0.000	0.000	0.000
58	A	397	VAL	0	0.030	-0.125	29.899	0.000	0.000	0.000	0.000	0.000	0.000
59	A	397	VAL	0	-0.085	0.130	28.202	0.000	0.000	0.000	0.000	0.000	0.000
60	A	398	GLY	0	0.111	-0.043	30.958	0.005	0.005	0.000	0.000	0.000	0.000
61	A	399	ARG	0	0.032	-0.021	32.452	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	399	ARG	1	0.846	1.044	35.846	0.071	0.071	0.000	0.000	0.000	0.000
63	A	400	GLY	0	0.067	-0.051	31.699	0.001	0.001	0.000	0.000	0.000	0.000
64	A	401	GLU	0	0.017	-0.004	28.902	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	401	GLU	-1	-0.959	-0.860	29.046	-0.101	-0.101	0.000	0.000	0.000	0.000
66	A	402	VAL	0	0.094	-0.117	24.674	0.005	0.005	0.000	0.000	0.000	0.000
67	A	402	VAL	0	-0.081	0.120	22.614	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	403	VAL	0	0.062	-0.096	25.191	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	403	VAL	0	-0.051	0.113	25.076	0.002	0.002	0.000	0.000	0.000	0.000
70	A	404	THR	0	0.027	-0.076	20.917	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	404	THR	0	-0.068	0.052	18.884	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	405	VAL	0	0.090	-0.091	21.327	0.008	0.008	0.000	0.000	0.000	0.000
73	A	405	VAL	0	-0.067	0.106	21.533	0.001	0.001	0.000	0.000	0.000	0.000
74	A	406	ARG	0	0.094	-0.080	18.162	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	406	ARG	1	0.734	0.966	16.592	0.224	0.224	0.000	0.000	0.000	0.000
76	A	407	VAL	0	0.019	-0.135	17.552	0.025	0.025	0.000	0.000	0.000	0.000
77	A	407	VAL	0	-0.067	0.103	17.993	0.002	0.002	0.000	0.000	0.000	0.000
78	A	408	PRO	0	0.063	-0.077	15.969	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	409	THR	0	-0.028	0.038	14.052	0.018	0.018	0.000	0.000	0.000	0.000
80	A	409	THR	0	-0.032	0.041	12.057	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	410	HIS	0	0.079	-0.064	15.509	0.006	0.006	0.000	0.000	0.000	0.000
82	A	410	HIS	0	-0.203	0.025	17.953	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	411	GLU	0	0.188	-0.094	15.534	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	411	GLU	-1	-0.960	-0.803	15.206	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	412	GLU	0	-0.056	-0.129	16.725	0.022	0.022	0.000	0.000	0.000	0.000
86	A	412	GLU	-1	-0.875	-0.801	19.798	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	413	GLY	0	-0.009	-0.122	18.601	0.010	0.010	0.000	0.000	0.000	0.000
88	A	414	SER	0	0.062	0.044	15.039	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	414	SER	0	-0.029	0.067	15.483	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	415	TYR	0	0.027	-0.105	14.367	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	415	TYR	0	-0.113	0.064	15.211	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	416	LEU	0	0.160	-0.104	16.116	0.021	0.021	0.000	0.000	0.000	0.000
93	A	416	LEU	0	-0.085	0.122	15.700	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	417	PHE	0	0.089	-0.086	17.462	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	417	PHE	0	-0.134	0.092	20.389	0.002	0.002	0.000	0.000	0.000	0.000
96	A	418	TRP	0	0.100	-0.091	20.766	0.004	0.004	0.000	0.000	0.000	0.000
97	A	418	TRP	0	-0.064	0.102	16.734	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	419	GLU	0	0.126	-0.096	22.428	0.000	0.000	0.000	0.000	0.000	0.000
99	A	419	GLU	-1	-0.868	-0.754	26.004	-0.074	-0.074	0.000	0.000	0.000	0.000
100	A	420	PHE	0	0.044	-0.087	25.733	0.000	0.000	0.000	0.000	0.000	0.000
101	A	420	PHE	0	-0.064	0.081	23.291	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	421	ALA	0	0.109	-0.072	27.400	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	421	ALA	0	-0.078	0.092	31.270	0.002	0.002	0.000	0.000	0.000	0.000
104	A	422	THR	0	0.006	-0.113	30.536	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	422	THR	0	-0.031	0.072	29.954	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	423	ASP	0	0.159	-0.101	32.576	0.003	0.003	0.000	0.000	0.000	0.000
107	A	423	ASP	-1	-0.876	-0.736	36.796	-0.066	-0.066	0.000	0.000	0.000	0.000
108	A	424	ASN	0	0.027	-0.033	36.077	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	424	ASN	0	-0.153	0.024	38.255	0.002	0.002	0.000	0.000	0.000	0.000
110	A	425	TYR	0	0.150	-0.065	34.990	0.002	0.002	0.000	0.000	0.000	0.000
111	A	425	TYR	0	-0.134	0.026	34.679	0.001	0.001	0.000	0.000	0.000	0.000
112	A	426	ASP	0	0.128	-0.018	31.181	0.000	0.000	0.000	0.000	0.000	0.000
113	A	426	ASP	-1	-0.781	-0.738	30.177	-0.105	-0.105	0.000	0.000	0.000	0.000
114	A	427	ILE	0	0.024	-0.100	28.554	0.004	0.004	0.000	0.000	0.000	0.000
115	A	427	ILE	0	-0.054	0.084	26.666	0.001	0.001	0.000	0.000	0.000	0.000
116	A	428	GLY	0	-0.001	-0.100	24.755	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	429	PHE	0	0.131	0.009	22.372	0.001	0.001	0.000	0.000	0.000	0.000
118	A	429	PHE	0	-0.111	0.088	19.768	0.001	0.001	0.000	0.000	0.000	0.000
119	A	430	GLY	0	0.019	-0.095	18.370	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	431	VAL	0	0.069	-0.005	15.693	0.026	0.026	0.000	0.000	0.000	0.000
121	A	431	VAL	0	-0.093	0.097	13.919	0.002	0.002	0.000	0.000	0.000	0.000
122	A	432	TYR	0	0.098	-0.053	11.978	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	432	TYR	0	-0.146	0.029	11.772	0.041	0.041	0.000	0.000	0.000	0.000
124	A	433	PHE	0	0.112	-0.113	9.068	0.108	0.108	0.000	0.000	0.000	0.000
125	A	433	PHE	0	-0.078	0.114	7.377	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	434	GLU	0	0.130	-0.106	8.804	-0.149	-0.149	0.000	0.000	0.000	0.000
127	A	434	GLU	-1	-0.928	-0.818	12.312	-0.280	-0.280	0.000	0.000	0.000	0.000
128	A	435	TRP	0	0.082	-0.079	7.852	0.086	0.086	0.000	0.000	0.000	0.000
129	A	435	TRP	0	-0.095	0.101	3.702	-0.377	0.052	0.007	-0.098	-0.338	-0.001
130	A	436	THR	0	0.058	-0.067	9.103	0.024	0.024	0.000	0.000	0.000	0.000
131	A	436	THR	0	-0.056	0.049	12.254	0.020	0.020	0.000	0.000	0.000	0.000
132	A	437	ASP	0	0.132	-0.075	12.704	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	437	ASP	-1	-0.931	-0.805	13.581	-0.172	-0.172	0.000	0.000	0.000	0.000
134	A	438	SER	0	-0.012	-0.123	15.360	0.027	0.027	0.000	0.000	0.000	0.000
135	A	438	SER	0	0.033	0.066	16.961	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	439	PRO	0	-0.069	-0.083	17.818	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	440	ASN	0	0.112	0.068	20.361	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	440	ASN	0	-0.100	0.043	23.762	0.004	0.004	0.000	0.000	0.000	0.000
139	A	441	THR	0	0.044	-0.106	21.783	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	441	THR	0	-0.045	0.091	21.749	0.003	0.003	0.000	0.000	0.000	0.000
141	A	442	ALA	0	0.134	-0.043	21.541	0.014	0.014	0.000	0.000	0.000	0.000
142	A	442	ALA	0	-0.094	0.090	21.329	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	443	VAL	0	0.010	-0.140	22.617	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	443	VAL	0	-0.050	0.131	24.779	0.001	0.001	0.000	0.000	0.000	0.000
145	A	444	SER	0	0.005	-0.070	23.778	0.014	0.014	0.000	0.000	0.000	0.000
146	A	444	SER	0	-0.021	0.058	22.924	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	445	VAL	0	-0.054	-0.128	24.734	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	445	VAL	0	0.076	0.051	27.893	0.001	0.001	0.000	0.000	0.000	0.000
149	A	476	LEU	0	0.069	-0.016	9.039	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	476	LEU	0	-0.116	0.056	10.780	0.022	0.022	0.000	0.000	0.000	0.000
151	A	477	ASP	0	0.064	-0.113	6.483	0.028	0.028	0.000	0.000	0.000	0.000
152	A	477	ASP	-1	-0.958	-0.804	4.596	-2.264	-2.201	-0.001	-0.008	-0.053	0.000
153	A	478	GLU	0	0.123	-0.095	7.913	0.151	0.151	0.000	0.000	0.000	0.000
154	A	478	GLU	-1	-0.931	-0.814	10.316	-0.461	-0.461	0.000	0.000	0.000	0.000
155	A	479	ILE	0	0.029	-0.088	9.558	-0.111	-0.111	0.000	0.000	0.000	0.000
156	A	479	ILE	0	-0.142	0.069	9.012	0.020	0.020	0.000	0.000	0.000	0.000
157	A	480	VAL	0	0.065	-0.136	11.552	0.023	0.023	0.000	0.000	0.000	0.000
158	A	480	VAL	0	-0.109	0.085	15.279	0.008	0.008	0.000	0.000	0.000	0.000
159	A	481	PRO	0	0.052	-0.060	14.968	0.005	0.005	0.000	0.000	0.000	0.000
160	A	482	VAL	0	0.082	-0.023	16.511	0.025	0.025	0.000	0.000	0.000	0.000
161	A	482	VAL	0	-0.055	0.109	17.829	0.002	0.002	0.000	0.000	0.000	0.000
162	A	483	TYR	0	-0.004	-0.108	19.651	0.005	0.005	0.000	0.000	0.000	0.000
163	A	483	TYR	0	-0.056	0.103	19.356	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	484	ARG	0	0.155	-0.065	22.716	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	484	ARG	1	0.754	0.964	26.907	0.109	0.109	0.000	0.000	0.000	0.000
166	A	485	ARG	0	0.021	-0.099	25.977	0.000	0.000	0.000	0.000	0.000	0.000
167	A	485	ARG	1	0.800	1.027	19.747	0.196	0.196	0.000	0.000	0.000	0.000
168	A	486	ASP	0	0.118	-0.073	27.045	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	486	ASP	-1	-0.960	-0.829	30.743	-0.093	-0.093	0.000	0.000	0.000	0.000
170	A	487	CYS	0	0.157	-0.113	28.854	0.007	0.007	0.000	0.000	0.000	0.000
171	A	487	CYS	0	-0.191	0.085	27.926	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	488	HIS	0	0.083	-0.085	30.050	0.001	0.001	0.000	0.000	0.000	0.000
173	A	488	HIS	0	-0.125	0.066	33.129	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	489	GLU	0	0.031	-0.141	33.276	0.005	0.005	0.000	0.000	0.000	0.000
175	A	489	GLU	-1	-0.971	-0.809	34.039	-0.069	-0.069	0.000	0.000	0.000	0.000
176	A	490	GLU	0	-0.015	-0.170	32.126	0.007	0.007	0.000	0.000	0.000	0.000
177	A	490	GLU	-1	-0.881	-0.784	31.494	-0.069	-0.069	0.000	0.000	0.000	0.000
178	A	491	VAL	0	0.074	-0.103	30.336	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	491	VAL	0	-0.124	0.096	28.765	0.001	0.001	0.000	0.000	0.000	0.000
180	A	492	TYR	0	0.155	-0.081	26.104	0.006	0.006	0.000	0.000	0.000	0.000
181	A	492	TYR	0	-0.127	0.091	24.567	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	493	ALA	0	0.081	-0.128	24.577	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	493	ALA	0	-0.071	0.107	25.267	0.003	0.003	0.000	0.000	0.000	0.000
184	A	494	GLY	0	-0.015	-0.110	20.564	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	495	SER	0	0.037	0.050	18.749	0.005	0.005	0.000	0.000	0.000	0.000
186	A	495	SER	0	-0.040	0.043	18.705	0.001	0.001	0.000	0.000	0.000	0.000
187	A	496	HIS	0	0.048	-0.127	14.427	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	496	HIS	0	-0.005	0.148	9.895	0.060	0.060	0.000	0.000	0.000	0.000
189	A	497	GLN	0	0.156	-0.076	12.654	0.011	0.011	0.000	0.000	0.000	0.000
190	A	497	GLN	0	-0.099	0.105	10.901	0.010	0.010	0.000	0.000	0.000	0.000
191	A	498	TYR	0	0.029	-0.124	11.021	-0.094	-0.094	0.000	0.000	0.000	0.000
192	A	498	TYR	0	-0.044	0.123	11.126	0.006	0.006	0.000	0.000	0.000	0.000
193	A	499	PRO	0	-0.066	-0.111	5.721	0.076	0.076	0.000	0.000	0.000	0.000
194	A	500	GLY	0	0.023	-0.011	6.205	0.126	0.126	0.000	0.000	0.000	0.000
195	A	501	ARG	0	0.093	0.001	8.015	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	501	ARG	1	0.693	0.982	11.381	0.118	0.118	0.000	0.000	0.000	0.000
197	A	502	GLY	0	-0.018	-0.128	9.696	-0.081	-0.081	0.000	0.000	0.000	0.000
198	A	503	VAL	0	0.040	0.022	11.760	0.057	0.057	0.000	0.000	0.000	0.000
199	A	503	VAL	0	-0.062	0.100	14.380	0.003	0.003	0.000	0.000	0.000	0.000
200	A	504	TYR	0	0.090	-0.113	12.636	-0.066	-0.066	0.000	0.000	0.000	0.000
201	A	504	TYR	0	-0.118	0.085	12.210	0.012	0.012	0.000	0.000	0.000	0.000
202	A	505	LEU	0	0.101	-0.085	14.125	0.048	0.048	0.000	0.000	0.000	0.000
203	A	505	LEU	0	-0.144	0.074	13.943	0.004	0.004	0.000	0.000	0.000	0.000
204	A	506	LEU	0	0.089	-0.091	15.994	-0.032	-0.032	0.000	0.000	0.000	0.000
205	A	506	LEU	0	-0.071	0.093	17.666	0.005	0.005	0.000	0.000	0.000	0.000
206	A	507	LYS	0	0.103	-0.094	18.874	0.019	0.019	0.000	0.000	0.000	0.000
207	A	507	LYS	1	0.818	1.058	17.404	0.257	0.257	0.000	0.000	0.000	0.000
208	A	508	PHE	0	0.118	-0.063	20.485	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	508	PHE	0	-0.130	0.059	23.594	0.003	0.003	0.000	0.000	0.000	0.000
210	A	509	ASP	0	0.106	-0.119	24.003	0.010	0.010	0.000	0.000	0.000	0.000
211	A	509	ASP	-1	-0.904	-0.770	23.012	-0.180	-0.180	0.000	0.000	0.000	0.000
212	A	510	ASN	0	0.104	-0.065	25.061	0.003	0.003	0.000	0.000	0.000	0.000
213	A	510	ASN	0	-0.100	0.048	29.275	0.002	0.002	0.000	0.000	0.000	0.000
214	A	511	SER	0	0.063	-0.104	27.336	0.012	0.012	0.000	0.000	0.000	0.000
215	A	511	SER	0	-0.060	0.053	26.064	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	512	TYR	0	0.037	-0.080	28.673	0.005	0.005	0.000	0.000	0.000	0.000
217	A	512	TYR	0	-0.151	0.023	27.832	0.001	0.001	0.000	0.000	0.000	0.000
218	A	513	SER	0	0.007	-0.103	30.185	0.007	0.007	0.000	0.000	0.000	0.000
219	A	513	SER	0	-0.074	0.044	32.511	0.002	0.002	0.000	0.000	0.000	0.000
220	A	514	LEU	0	0.089	-0.076	33.153	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	514	LEU	0	-0.097	0.114	35.757	0.001	0.001	0.000	0.000	0.000	0.000
222	A	515	TRP	0	0.089	-0.125	36.164	0.002	0.002	0.000	0.000	0.000	0.000
223	A	515	TRP	0	-0.103	0.097	39.687	0.001	0.001	0.000	0.000	0.000	0.000
224	A	516	ARG	0	0.028	-0.121	36.842	0.004	0.004	0.000	0.000	0.000	0.000
225	A	516	ARG	1	0.902	1.081	36.144	0.064	0.064	0.000	0.000	0.000	0.000
226	A	517	SER	0	0.098	-0.038	34.484	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	517	SER	0	-0.059	0.071	34.521	0.002	0.002	0.000	0.000	0.000	0.000
228	A	518	LYS	0	-0.021	-0.171	32.161	0.006	0.006	0.000	0.000	0.000	0.000
229	A	518	LYS	1	0.779	1.050	31.126	0.098	0.098	0.000	0.000	0.000	0.000
230	A	519	SER	0	0.054	-0.042	32.956	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	519	SER	0	-0.017	0.067	35.139	0.001	0.001	0.000	0.000	0.000	0.000
232	A	520	VAL	0	0.088	-0.085	29.176	0.004	0.004	0.000	0.000	0.000	0.000
233	A	520	VAL	0	-0.087	0.092	27.047	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	521	TYR	0	0.085	-0.083	30.508	0.000	0.000	0.000	0.000	0.000	0.000
235	A	521	TYR	0	-0.131	0.032	31.935	0.001	0.001	0.000	0.000	0.000	0.000
236	A	522	TYR	0	0.103	-0.061	26.581	0.000	0.000	0.000	0.000	0.000	0.000
237	A	522	TYR	0	-0.076	0.072	23.919	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	523	ARG	0	0.132	-0.083	26.238	0.005	0.005	0.000	0.000	0.000	0.000
239	A	523	ARG	1	0.801	1.040	27.208	0.068	0.068	0.000	0.000	0.000	0.000
240	A	524	VAL	0	0.085	-0.113	22.664	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	524	VAL	0	-0.067	0.125	20.603	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	525	TYR	0	-0.026	-0.097	22.551	0.008	0.008	0.000	0.000	0.000	0.000
243	A	525	TYR	0	-0.143	0.010	23.812	0.004	0.004	0.000	0.000	0.000	0.000
244	A	526	TYR	0	0.057	-0.076	19.677	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	526	TYR	0	0.026	0.003	20.802	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:367:PRO)