FMO DATABASE

FMODB ID: 4QJ4N

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	OptAll
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	-1211117.86164
FMO2-HF: Nuclear repulsion	1158541.95064
FMO2-HF: Total energy	-52575.910999
FMO2-MP2: Total energy	-52731.512071

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.
-4.136	-0.818	0.013	-1.248	-2.083	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 : 0.000 / q_NPA : -0.014

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	-0.097	0.092	4.081	-0.347	0.220	0.005	-0.217	-0.354	0.001
4	A	369	ILE	0	0.098	-0.126	3.880	-0.743	0.886	-0.014	-0.762	-0.854	0.001
5	A	369	ILE	0	-0.078	0.134	3.496	-0.218	0.077	0.006	-0.056	-0.245	0.000
6	A	370	ALA	0	0.111	-0.092	5.892	0.248	0.248	0.000	0.000	0.000	0.000
7	A	370	ALA	0	-0.060	0.109	9.485	0.041	0.041	0.000	0.000	0.000	0.000
8	A	371	ALA	0	0.081	-0.104	9.308	-0.160	-0.160	0.000	0.000	0.000	0.000
9	A	371	ALA	0	-0.062	0.117	12.608	0.016	0.016	0.000	0.000	0.000	0.000
10	A	372	PRO	0	-0.053	-0.114	12.107	0.066	0.066	0.000	0.000	0.000	0.000
11	A	373	SER	0	0.062	0.019	14.594	0.011	0.011	0.000	0.000	0.000	0.000
12	A	373	SER	0	-0.061	0.061	18.465	0.005	0.005	0.000	0.000	0.000	0.000
13	A	374	MET	0	0.064	-0.101	18.381	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	374	MET	0	-0.099	0.086	17.197	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	375	TRP	0	0.042	-0.064	21.075	0.004	0.004	0.000	0.000	0.000	0.000
16	A	375	TRP	0	-0.109	0.072	20.879	0.001	0.001	0.000	0.000	0.000	0.000
17	A	376	THR	0	0.002	-0.079	24.913	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	376	THR	0	-0.042	0.042	27.137	0.000	0.000	0.000	0.000	0.000	0.000
19	A	377	ARG	0	0.107	-0.106	28.170	0.006	0.006	0.000	0.000	0.000	0.000
20	A	377	ARG	1	0.749	1.010	29.451	0.068	0.068	0.000	0.000	0.000	0.000
21	A	378	PRO	0	0.116	-0.049	31.371	0.000	0.000	0.000	0.000	0.000	0.000
22	A	379	GLN	0	-0.067	-0.014	34.517	0.001	0.001	0.000	0.000	0.000	0.000
23	A	379	GLN	0	0.010	0.115	33.824	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	380	ILE	0	0.187	-0.084	34.124	0.003	0.003	0.000	0.000	0.000	0.000
25	A	380	ILE	0	-0.109	0.114	33.374	0.001	0.001	0.000	0.000	0.000	0.000
26	A	381	LYS	0	0.063	-0.089	35.033	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	381	LYS	1	0.814	1.008	37.775	0.059	0.059	0.000	0.000	0.000	0.000
28	A	382	ASP	0	0.123	-0.049	38.036	0.000	0.000	0.000	0.000	0.000	0.000
29	A	382	ASP	-1	-0.978	-0.860	37.243	-0.042	-0.042	0.000	0.000	0.000	0.000
30	A	383	PHE	0	0.113	-0.063	33.418	0.003	0.003	0.000	0.000	0.000	0.000
31	A	383	PHE	0	-0.140	0.055	28.680	0.000	0.000	0.000	0.000	0.000	0.000
32	A	384	LYS	0	0.102	-0.092	34.433	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	384	LYS	1	0.713	0.975	34.842	0.075	0.075	0.000	0.000	0.000	0.000
34	A	385	GLU	0	0.175	-0.037	35.797	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	385	GLU	-1	-0.951	-0.819	39.434	-0.040	-0.040	0.000	0.000	0.000	0.000
36	A	386	LYS	0	0.068	-0.097	36.589	0.001	0.001	0.000	0.000	0.000	0.000
37	A	386	LYS	1	0.723	0.969	35.913	0.041	0.041	0.000	0.000	0.000	0.000
38	A	387	ILE	0	0.025	-0.099	33.444	0.003	0.003	0.000	0.000	0.000	0.000
39	A	387	ILE	0	-0.120	0.069	30.277	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	388	GLN	0	0.129	-0.063	34.256	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	388	GLN	0	-0.115	0.054	36.885	0.002	0.002	0.000	0.000	0.000	0.000
42	A	389	GLN	0	0.088	-0.062	37.296	0.001	0.001	0.000	0.000	0.000	0.000
43	A	389	GLN	0	-0.152	0.039	37.812	0.002	0.002	0.000	0.000	0.000	0.000
44	A	390	ASP	0	0.056	-0.104	36.890	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	390	ASP	-1	-0.960	-0.851	39.697	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	391	ALA	0	0.058	-0.080	34.889	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	391	ALA	0	-0.135	0.070	33.861	0.001	0.001	0.000	0.000	0.000	0.000
48	A	392	ASP	0	0.080	-0.104	33.347	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	392	ASP	-1	-0.892	-0.811	34.828	-0.066	-0.066	0.000	0.000	0.000	0.000
50	A	393	SER	0	-0.018	-0.106	29.927	0.000	0.000	0.000	0.000	0.000	0.000
51	A	393	SER	0	-0.102	0.026	28.996	0.002	0.002	0.000	0.000	0.000	0.000
52	A	394	VAL	0	0.094	-0.115	30.213	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	394	VAL	0	-0.098	0.106	34.005	0.000	0.000	0.000	0.000	0.000	0.000
54	A	395	ILE	0	0.054	-0.098	29.532	0.004	0.004	0.000	0.000	0.000	0.000
55	A	395	ILE	0	-0.114	0.087	26.990	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	396	THR	0	0.061	-0.097	31.076	0.000	0.000	0.000	0.000	0.000	0.000
57	A	396	THR	0	-0.055	0.073	34.082	0.002	0.002	0.000	0.000	0.000	0.000
58	A	397	VAL	0	0.030	-0.123	29.465	0.001	0.001	0.000	0.000	0.000	0.000
59	A	397	VAL	0	-0.095	0.130	27.783	0.000	0.000	0.000	0.000	0.000	0.000
60	A	398	GLY	0	0.063	-0.080	30.473	0.006	0.006	0.000	0.000	0.000	0.000
61	A	399	ARG	0	0.077	0.024	31.882	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	399	ARG	1	0.811	1.033	35.555	0.079	0.079	0.000	0.000	0.000	0.000
63	A	400	GLY	0	0.039	-0.092	31.540	0.002	0.002	0.000	0.000	0.000	0.000
64	A	401	GLU	0	0.028	0.001	28.639	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	401	GLU	-1	-0.953	-0.849	28.914	-0.106	-0.106	0.000	0.000	0.000	0.000
66	A	402	VAL	0	0.078	-0.117	24.245	0.003	0.003	0.000	0.000	0.000	0.000
67	A	402	VAL	0	-0.084	0.110	22.214	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	403	VAL	0	0.111	-0.076	24.515	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	403	VAL	0	-0.041	0.106	24.487	0.002	0.002	0.000	0.000	0.000	0.000
70	A	404	THR	0	-0.015	-0.085	20.543	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	404	THR	0	-0.045	0.063	18.467	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	405	VAL	0	0.090	-0.084	21.376	0.010	0.010	0.000	0.000	0.000	0.000
73	A	405	VAL	0	-0.071	0.100	21.518	0.001	0.001	0.000	0.000	0.000	0.000
74	A	406	ARG	0	0.040	-0.089	18.109	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	406	ARG	1	0.751	0.958	16.913	0.199	0.199	0.000	0.000	0.000	0.000
76	A	407	VAL	0	0.081	-0.110	17.661	0.026	0.026	0.000	0.000	0.000	0.000
77	A	407	VAL	0	-0.069	0.100	17.800	0.002	0.002	0.000	0.000	0.000	0.000
78	A	408	PRO	0	0.028	-0.091	15.778	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	409	THR	0	0.007	-0.016	13.349	0.004	0.004	0.000	0.000	0.000	0.000
80	A	409	THR	0	-0.032	0.091	11.296	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	410	HIS	0	0.084	-0.043	14.756	0.010	0.010	0.000	0.000	0.000	0.000
82	A	410	HIS	0	-0.186	0.024	17.698	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	411	GLU	0	0.106	-0.117	15.141	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	411	GLU	-1	-0.952	-0.822	14.866	0.113	0.113	0.000	0.000	0.000	0.000
85	A	412	GLU	0	-0.021	-0.144	16.724	0.031	0.031	0.000	0.000	0.000	0.000
86	A	412	GLU	-1	-0.834	-0.759	19.883	0.018	0.018	0.000	0.000	0.000	0.000
87	A	413	GLY	0	-0.031	-0.121	17.856	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	414	SER	0	0.043	0.040	14.437	0.012	0.012	0.000	0.000	0.000	0.000
89	A	414	SER	0	-0.027	0.062	14.921	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	415	TYR	0	0.059	-0.099	13.819	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	415	TYR	0	-0.086	0.077	14.996	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	416	LEU	0	0.135	-0.080	15.273	0.029	0.029	0.000	0.000	0.000	0.000
93	A	416	LEU	0	-0.077	0.117	15.207	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	417	PHE	0	0.072	-0.096	16.806	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	417	PHE	0	-0.107	0.091	19.781	0.001	0.001	0.000	0.000	0.000	0.000
96	A	418	TRP	0	0.065	-0.090	20.082	0.010	0.010	0.000	0.000	0.000	0.000
97	A	418	TRP	0	-0.057	0.104	16.119	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	419	GLU	0	0.109	-0.109	22.022	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	419	GLU	-1	-0.861	-0.752	25.450	-0.075	-0.075	0.000	0.000	0.000	0.000
100	A	420	PHE	0	0.056	-0.078	25.425	0.004	0.004	0.000	0.000	0.000	0.000
101	A	420	PHE	0	-0.079	0.081	22.967	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	421	ALA	0	0.148	-0.070	27.278	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	421	ALA	0	-0.083	0.093	31.271	0.002	0.002	0.000	0.000	0.000	0.000
104	A	422	THR	0	-0.022	-0.111	30.410	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	422	THR	0	-0.016	0.076	29.724	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	423	ASP	0	0.162	-0.091	32.381	0.004	0.004	0.000	0.000	0.000	0.000
107	A	423	ASP	-1	-0.863	-0.735	36.670	-0.072	-0.072	0.000	0.000	0.000	0.000
108	A	424	ASN	0	0.007	-0.064	35.845	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	424	ASN	0	-0.133	0.037	38.137	0.003	0.003	0.000	0.000	0.000	0.000
110	A	425	TYR	0	0.098	-0.084	34.637	0.003	0.003	0.000	0.000	0.000	0.000
111	A	425	TYR	0	-0.093	0.047	34.223	0.002	0.002	0.000	0.000	0.000	0.000
112	A	426	ASP	0	0.154	0.013	30.646	0.002	0.002	0.000	0.000	0.000	0.000
113	A	426	ASP	-1	-0.793	-0.744	29.619	-0.124	-0.124	0.000	0.000	0.000	0.000
114	A	427	ILE	0	-0.015	-0.114	28.079	0.006	0.006	0.000	0.000	0.000	0.000
115	A	427	ILE	0	-0.043	0.093	26.098	0.002	0.002	0.000	0.000	0.000	0.000
116	A	428	GLY	0	0.034	-0.092	24.575	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	429	PHE	0	0.091	-0.002	22.026	0.005	0.005	0.000	0.000	0.000	0.000
118	A	429	PHE	0	-0.083	0.095	19.649	0.000	0.000	0.000	0.000	0.000	0.000
119	A	430	GLY	0	0.035	-0.081	17.899	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	431	VAL	0	0.058	0.002	15.411	0.038	0.038	0.000	0.000	0.000	0.000
121	A	431	VAL	0	-0.079	0.097	13.835	0.002	0.002	0.000	0.000	0.000	0.000
122	A	432	TYR	0	0.096	-0.056	11.711	-0.062	-0.062	0.000	0.000	0.000	0.000
123	A	432	TYR	0	-0.134	0.028	11.735	0.046	0.046	0.000	0.000	0.000	0.000
124	A	433	PHE	0	0.132	-0.104	9.051	0.135	0.135	0.000	0.000	0.000	0.000
125	A	433	PHE	0	-0.093	0.113	7.366	-0.039	-0.039	0.000	0.000	0.000	0.000
126	A	434	GLU	0	0.145	-0.104	8.899	-0.153	-0.153	0.000	0.000	0.000	0.000
127	A	434	GLU	-1	-0.943	-0.810	12.473	-0.249	-0.249	0.000	0.000	0.000	0.000
128	A	435	TRP	0	0.072	-0.074	7.790	0.093	0.093	0.000	0.000	0.000	0.000
129	A	435	TRP	0	-0.095	0.098	3.618	-0.525	0.081	0.017	-0.180	-0.444	-0.001
130	A	436	THR	0	0.065	-0.083	9.057	0.034	0.034	0.000	0.000	0.000	0.000
131	A	436	THR	0	-0.044	0.037	12.138	0.011	0.011	0.000	0.000	0.000	0.000
132	A	437	ASP	0	0.066	-0.074	12.734	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	437	ASP	-1	-0.923	-0.798	13.666	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	438	SER	0	0.009	-0.097	15.297	0.028	0.028	0.000	0.000	0.000	0.000
135	A	438	SER	0	-0.006	0.086	16.886	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	439	PRO	0	-0.034	-0.110	17.994	0.001	0.001	0.000	0.000	0.000	0.000
137	A	440	ASN	0	0.107	0.059	20.211	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	440	ASN	0	-0.084	0.055	23.790	0.007	0.007	0.000	0.000	0.000	0.000
139	A	441	THR	0	0.055	-0.106	21.631	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	441	THR	0	-0.057	0.084	21.514	0.003	0.003	0.000	0.000	0.000	0.000
141	A	442	ALA	0	0.112	-0.053	21.747	0.015	0.015	0.000	0.000	0.000	0.000
142	A	442	ALA	0	-0.074	0.093	21.625	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	443	VAL	0	0.040	-0.129	22.728	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	443	VAL	0	-0.039	0.135	24.968	0.001	0.001	0.000	0.000	0.000	0.000
145	A	444	SER	0	-0.026	-0.076	23.887	0.014	0.014	0.000	0.000	0.000	0.000
146	A	444	SER	0	0.006	0.055	22.880	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	445	VAL	0	-0.082	-0.120	24.613	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	445	VAL	0	0.068	0.046	27.491	0.001	0.001	0.000	0.000	0.000	0.000
149	A	476	LEU	0	0.075	0.002	8.901	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	476	LEU	0	-0.116	0.048	10.681	0.023	0.023	0.000	0.000	0.000	0.000
151	A	477	ASP	0	0.075	-0.099	6.246	0.029	0.029	0.000	0.000	0.000	0.000
152	A	477	ASP	-1	-0.957	-0.816	4.229	-2.829	-2.635	0.000	-0.031	-0.163	0.000
153	A	478	GLU	0	0.101	-0.109	7.573	0.208	0.208	0.000	0.000	0.000	0.000
154	A	478	GLU	-1	-0.911	-0.802	9.872	-0.566	-0.566	0.000	0.000	0.000	0.000
155	A	479	ILE	0	0.010	-0.099	8.964	-0.181	-0.181	0.000	0.000	0.000	0.000
156	A	479	ILE	0	-0.112	0.079	8.601	0.024	0.024	0.000	0.000	0.000	0.000
157	A	480	VAL	0	0.061	-0.131	11.204	0.029	0.029	0.000	0.000	0.000	0.000
158	A	480	VAL	0	-0.109	0.082	14.894	0.011	0.011	0.000	0.000	0.000	0.000
159	A	481	PRO	0	0.059	-0.055	14.075	0.023	0.023	0.000	0.000	0.000	0.000
160	A	482	VAL	0	0.043	-0.014	16.049	0.030	0.030	0.000	0.000	0.000	0.000
161	A	482	VAL	0	-0.059	0.101	17.834	0.004	0.004	0.000	0.000	0.000	0.000
162	A	483	TYR	0	0.018	-0.118	19.306	0.004	0.004	0.000	0.000	0.000	0.000
163	A	483	TYR	0	-0.032	0.107	18.859	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	484	ARG	0	0.113	-0.060	22.307	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	484	ARG	1	0.745	0.948	26.488	0.131	0.131	0.000	0.000	0.000	0.000
166	A	485	ARG	0	0.002	-0.108	25.619	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	485	ARG	1	0.799	1.023	19.346	0.241	0.241	0.000	0.000	0.000	0.000
168	A	486	ASP	0	0.067	-0.090	26.775	0.000	0.000	0.000	0.000	0.000	0.000
169	A	486	ASP	-1	-0.869	-0.799	29.510	-0.119	-0.119	0.000	0.000	0.000	0.000
170	A	487	CYS	0	0.177	-0.096	28.752	0.009	0.009	0.000	0.000	0.000	0.000
171	A	487	CYS	0	-0.209	0.086	27.832	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	488	HIS	0	0.064	-0.095	29.936	0.003	0.003	0.000	0.000	0.000	0.000
173	A	488	HIS	0	-0.111	0.062	32.914	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	489	GLU	0	0.046	-0.136	33.148	0.007	0.007	0.000	0.000	0.000	0.000
175	A	489	GLU	-1	-0.970	-0.814	33.904	-0.082	-0.082	0.000	0.000	0.000	0.000
176	A	490	GLU	0	-0.011	-0.173	31.839	0.008	0.008	0.000	0.000	0.000	0.000
177	A	490	GLU	-1	-0.872	-0.788	31.073	-0.084	-0.084	0.000	0.000	0.000	0.000
178	A	491	VAL	0	0.077	-0.090	30.089	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	491	VAL	0	-0.128	0.096	28.220	0.001	0.001	0.000	0.000	0.000	0.000
180	A	492	TYR	0	0.129	-0.087	25.975	0.007	0.007	0.000	0.000	0.000	0.000
181	A	492	TYR	0	-0.155	0.066	24.315	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	493	ALA	0	0.081	-0.117	24.126	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	493	ALA	0	-0.078	0.105	24.784	0.004	0.004	0.000	0.000	0.000	0.000
184	A	494	GLY	0	0.003	-0.111	20.271	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	495	SER	0	0.016	0.030	18.010	0.014	0.014	0.000	0.000	0.000	0.000
186	A	495	SER	0	-0.034	0.049	18.071	0.000	0.000	0.000	0.000	0.000	0.000
187	A	496	HIS	0	0.068	-0.103	13.551	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	496	HIS	0	-0.030	0.127	8.965	0.092	0.092	0.000	0.000	0.000	0.000
189	A	497	GLN	0	0.154	-0.074	12.243	0.020	0.020	0.000	0.000	0.000	0.000
190	A	497	GLN	0	-0.099	0.105	10.819	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	498	TYR	0	0.023	-0.124	10.339	-0.126	-0.126	0.000	0.000	0.000	0.000
192	A	498	TYR	0	-0.055	0.125	10.617	0.007	0.007	0.000	0.000	0.000	0.000
193	A	499	PRO	0	-0.046	-0.103	4.790	0.105	0.132	-0.001	-0.002	-0.023	0.000
194	A	500	GLY	0	0.000	-0.018	5.495	0.390	0.390	0.000	0.000	0.000	0.000
195	A	501	ARG	0	0.110	0.002	7.678	-0.083	-0.083	0.000	0.000	0.000	0.000
196	A	501	ARG	1	0.706	0.972	11.007	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	502	GLY	0	-0.013	-0.109	9.228	-0.069	-0.069	0.000	0.000	0.000	0.000
198	A	503	VAL	0	0.047	0.004	11.367	0.054	0.054	0.000	0.000	0.000	0.000
199	A	503	VAL	0	-0.075	0.102	14.528	0.003	0.003	0.000	0.000	0.000	0.000
200	A	504	TYR	0	0.118	-0.095	12.955	-0.073	-0.073	0.000	0.000	0.000	0.000
201	A	504	TYR	0	-0.131	0.075	11.265	0.021	0.021	0.000	0.000	0.000	0.000
202	A	505	LEU	0	0.083	-0.088	14.059	0.061	0.061	0.000	0.000	0.000	0.000
203	A	505	LEU	0	-0.134	0.076	13.802	0.004	0.004	0.000	0.000	0.000	0.000
204	A	506	LEU	0	0.104	-0.089	15.964	-0.042	-0.042	0.000	0.000	0.000	0.000
205	A	506	LEU	0	-0.082	0.087	17.683	0.006	0.006	0.000	0.000	0.000	0.000
206	A	507	LYS	0	0.089	-0.099	18.633	0.026	0.026	0.000	0.000	0.000	0.000
207	A	507	LYS	1	0.826	1.049	17.259	0.277	0.277	0.000	0.000	0.000	0.000
208	A	508	PHE	0	0.088	-0.067	20.318	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	508	PHE	0	-0.115	0.062	23.007	0.003	0.003	0.000	0.000	0.000	0.000
210	A	509	ASP	0	0.122	-0.119	23.730	0.014	0.014	0.000	0.000	0.000	0.000
211	A	509	ASP	-1	-0.901	-0.779	22.782	-0.204	-0.204	0.000	0.000	0.000	0.000
212	A	510	ASN	0	0.106	-0.071	24.863	0.001	0.001	0.000	0.000	0.000	0.000
213	A	510	ASN	0	-0.123	0.038	29.076	0.001	0.001	0.000	0.000	0.000	0.000
214	A	511	SER	0	0.050	-0.097	26.931	0.015	0.015	0.000	0.000	0.000	0.000
215	A	511	SER	0	-0.055	0.049	25.538	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	512	TYR	0	0.024	-0.074	28.199	0.005	0.005	0.000	0.000	0.000	0.000
217	A	512	TYR	0	-0.142	0.022	27.573	0.003	0.003	0.000	0.000	0.000	0.000
218	A	513	SER	0	0.018	-0.095	29.687	0.006	0.006	0.000	0.000	0.000	0.000
219	A	513	SER	0	-0.077	0.038	32.116	0.003	0.003	0.000	0.000	0.000	0.000
220	A	514	LEU	0	0.091	-0.078	32.822	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	514	LEU	0	-0.098	0.105	35.781	0.001	0.001	0.000	0.000	0.000	0.000
222	A	515	TRP	0	0.074	-0.127	35.941	0.003	0.003	0.000	0.000	0.000	0.000
223	A	515	TRP	0	-0.094	0.099	39.358	0.001	0.001	0.000	0.000	0.000	0.000
224	A	516	ARG	0	0.023	-0.118	36.427	0.006	0.006	0.000	0.000	0.000	0.000
225	A	516	ARG	1	0.905	1.082	35.885	0.072	0.072	0.000	0.000	0.000	0.000
226	A	517	SER	0	0.102	-0.011	33.968	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	517	SER	0	-0.004	0.065	34.866	0.000	0.000	0.000	0.000	0.000	0.000
228	A	518	LYS	0	0.003	-0.143	31.967	0.006	0.006	0.000	0.000	0.000	0.000
229	A	518	LYS	1	0.797	1.053	30.851	0.112	0.112	0.000	0.000	0.000	0.000
230	A	519	SER	0	0.022	-0.062	32.487	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	519	SER	0	0.014	0.067	34.966	0.001	0.001	0.000	0.000	0.000	0.000
232	A	520	VAL	0	0.058	-0.074	29.306	0.000	0.000	0.000	0.000	0.000	0.000
233	A	520	VAL	0	-0.084	0.087	27.169	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	521	TYR	0	0.070	-0.086	30.603	0.002	0.002	0.000	0.000	0.000	0.000
235	A	521	TYR	0	-0.121	0.037	31.847	0.002	0.002	0.000	0.000	0.000	0.000
236	A	522	TYR	0	0.114	-0.069	26.598	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	522	TYR	0	-0.069	0.080	23.837	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	523	ARG	0	0.119	-0.067	26.300	0.005	0.005	0.000	0.000	0.000	0.000
239	A	523	ARG	1	0.765	1.014	26.938	0.063	0.063	0.000	0.000	0.000	0.000
240	A	524	VAL	0	0.072	-0.114	22.248	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	524	VAL	0	-0.062	0.111	20.250	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	525	TYR	0	-0.009	-0.105	22.011	0.009	0.009	0.000	0.000	0.000	0.000
243	A	525	TYR	0	-0.124	0.031	23.388	0.004	0.004	0.000	0.000	0.000	0.000
244	A	526	TYR	0	0.002	-0.103	18.705	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	526	TYR	0	0.019	0.002	20.501	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)