FMO DATABASE

FMODB ID: 39K3L

Calculation Name: 4X2H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4X2H

Chain ID: A

ChEMBL ID:

UniProt ID: G0SET4

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2060510.248862
FMO2-HF: Nuclear repulsion	1984798.410915
FMO2-HF: Total energy	-75711.837946
FMO2-MP2: Total energy	-75931.998324

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:365:PRO)

Summations of interaction energy for fragment #1(A:365: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.
-1.07	0.749	-0.017	-0.869	-0.933	0.001

Interaction energy analysis for fragmet #1(A:365:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.009

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	367	PRO	0	-0.012	0.002	3.871	-1.029	0.790	-0.017	-0.869	-0.933	0.001
4	A	368	LEU	0	0.041	0.024	6.117	-0.075	-0.075	0.000	0.000	0.000	0.000
5	A	369	PRO	0	-0.001	-0.011	9.072	0.030	0.030	0.000	0.000	0.000	0.000
6	A	370	GLN	0	-0.028	0.001	10.888	0.033	0.033	0.000	0.000	0.000	0.000
7	A	371	LEU	0	-0.004	-0.006	14.767	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	372	PRO	0	0.011	-0.007	18.500	0.005	0.005	0.000	0.000	0.000	0.000
9	A	373	SER	0	0.026	0.024	21.858	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	374	ASN	0	0.008	0.030	22.200	0.000	0.000	0.000	0.000	0.000	0.000
11	A	375	VAL	0	0.039	-0.001	24.287	0.001	0.001	0.000	0.000	0.000	0.000
12	A	376	ARG	1	0.824	0.900	24.357	0.025	0.025	0.000	0.000	0.000	0.000
13	A	377	ASP	-1	-0.802	-0.923	29.716	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	378	GLY	0	0.006	0.012	32.564	0.000	0.000	0.000	0.000	0.000	0.000
15	A	379	GLU	-1	-0.910	-0.960	35.312	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	380	ASN	0	-0.045	-0.027	38.793	0.001	0.001	0.000	0.000	0.000	0.000
17	A	381	ASN	0	-0.029	-0.008	36.262	0.001	0.001	0.000	0.000	0.000	0.000
18	A	382	VAL	0	0.057	0.037	36.734	0.001	0.001	0.000	0.000	0.000	0.000
19	A	383	ALA	0	0.013	-0.011	31.892	0.001	0.001	0.000	0.000	0.000	0.000
20	A	384	SER	0	0.001	0.005	33.927	0.001	0.001	0.000	0.000	0.000	0.000
21	A	385	THR	0	-0.025	-0.018	34.782	0.001	0.001	0.000	0.000	0.000	0.000
22	A	386	PHE	0	-0.046	-0.022	33.623	0.001	0.001	0.000	0.000	0.000	0.000
23	A	387	LEU	0	0.022	0.007	30.005	0.001	0.001	0.000	0.000	0.000	0.000
24	A	388	GLN	0	0.041	0.028	34.265	0.002	0.002	0.000	0.000	0.000	0.000
25	A	389	ALA	0	0.010	0.004	36.488	0.001	0.001	0.000	0.000	0.000	0.000
26	A	390	PHE	0	-0.015	-0.011	34.013	0.001	0.001	0.000	0.000	0.000	0.000
27	A	391	PHE	0	0.028	-0.017	29.696	0.001	0.001	0.000	0.000	0.000	0.000
28	A	392	GLN	0	0.005	0.029	35.213	0.001	0.001	0.000	0.000	0.000	0.000
29	A	393	LEU	0	-0.004	0.000	38.600	0.001	0.001	0.000	0.000	0.000	0.000
30	A	394	TRP	0	0.021	-0.001	34.110	0.000	0.000	0.000	0.000	0.000	0.000
31	A	395	ASP	-1	-0.737	-0.826	35.416	0.012	0.012	0.000	0.000	0.000	0.000
32	A	396	HIS	0	-0.106	-0.051	38.305	0.001	0.001	0.000	0.000	0.000	0.000
33	A	397	ASP	-1	-0.863	-0.942	42.138	0.005	0.005	0.000	0.000	0.000	0.000
34	A	398	ARG	1	0.780	0.884	36.754	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	399	LEU	0	0.006	0.000	41.208	0.000	0.000	0.000	0.000	0.000	0.000
36	A	400	THR	0	-0.009	-0.012	44.066	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	401	LEU	0	-0.013	-0.004	38.191	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	402	ILE	0	-0.013	0.004	40.688	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	403	PRO	0	-0.004	-0.009	43.308	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	404	GLN	0	-0.021	0.006	43.541	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	405	PHE	0	-0.006	-0.007	39.998	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	406	TYR	0	-0.027	-0.027	35.820	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	407	ASP	-1	-0.736	-0.857	42.215	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	408	SER	0	0.008	-0.015	43.637	0.000	0.000	0.000	0.000	0.000	0.000
45	A	409	GLU	-1	-0.815	-0.884	41.899	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	410	THR	0	-0.050	-0.009	38.154	0.000	0.000	0.000	0.000	0.000	0.000
47	A	411	THR	0	-0.004	-0.003	35.642	0.001	0.001	0.000	0.000	0.000	0.000
48	A	412	PHE	0	0.004	-0.009	33.407	0.000	0.000	0.000	0.000	0.000	0.000
49	A	413	SER	0	0.003	0.000	31.006	0.000	0.000	0.000	0.000	0.000	0.000
50	A	414	VAL	0	0.002	0.005	30.593	0.000	0.000	0.000	0.000	0.000	0.000
51	A	415	VAL	0	-0.042	-0.012	25.806	0.000	0.000	0.000	0.000	0.000	0.000
52	A	416	PHE	0	0.009	-0.005	25.898	0.000	0.000	0.000	0.000	0.000	0.000
53	A	417	ALA	0	-0.005	-0.001	20.269	0.000	0.000	0.000	0.000	0.000	0.000
54	A	418	THR	0	-0.070	-0.049	20.697	0.008	0.008	0.000	0.000	0.000	0.000
55	A	419	ASP	-1	-0.856	-0.906	22.663	0.032	0.032	0.000	0.000	0.000	0.000
56	A	420	SER	0	-0.061	-0.054	24.532	0.006	0.006	0.000	0.000	0.000	0.000
57	A	421	PRO	0	0.010	0.002	26.957	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	422	GLN	0	0.010	-0.004	30.046	0.000	0.000	0.000	0.000	0.000	0.000
59	A	423	ASP	-1	-0.727	-0.808	28.703	0.026	0.026	0.000	0.000	0.000	0.000
60	A	424	PRO	0	0.056	0.044	31.401	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	425	ALA	0	0.051	0.022	31.392	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	426	SER	0	0.033	0.032	30.788	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	427	SER	0	-0.020	-0.013	32.842	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	428	SER	0	-0.048	-0.024	35.809	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	429	CYS	0	0.025	-0.002	34.340	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	430	SER	0	-0.003	0.003	35.465	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	431	LYS	1	0.864	0.924	37.670	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	432	PHE	0	0.030	0.021	39.267	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	433	SER	0	0.029	0.002	37.726	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	434	ARG	1	0.922	0.971	40.353	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	435	ASN	0	0.015	-0.010	43.057	0.000	0.000	0.000	0.000	0.000	0.000
72	A	436	LEU	0	0.019	0.022	41.484	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	437	ASN	0	-0.044	-0.037	41.821	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	438	ILE	0	-0.043	-0.027	45.729	0.000	0.000	0.000	0.000	0.000	0.000
75	A	439	LEU	0	-0.023	-0.006	48.355	0.000	0.000	0.000	0.000	0.000	0.000
76	A	440	SER	0	-0.010	-0.004	47.230	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	441	PRO	0	0.020	0.018	47.002	0.000	0.000	0.000	0.000	0.000	0.000
78	A	442	ARG	1	0.907	0.948	46.888	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	443	HIS	0	0.068	0.067	43.036	0.000	0.000	0.000	0.000	0.000	0.000
80	A	444	PRO	0	0.048	0.017	41.957	0.000	0.000	0.000	0.000	0.000	0.000
81	A	445	SER	0	0.025	-0.009	39.073	0.000	0.000	0.000	0.000	0.000	0.000
82	A	446	THR	0	-0.046	-0.022	37.930	0.001	0.001	0.000	0.000	0.000	0.000
83	A	447	LEU	0	-0.039	-0.019	37.603	0.001	0.001	0.000	0.000	0.000	0.000
84	A	448	GLN	0	-0.008	-0.011	36.361	0.000	0.000	0.000	0.000	0.000	0.000
85	A	449	ARG	1	0.910	0.965	30.210	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	450	LEU	0	-0.026	0.002	33.488	0.001	0.001	0.000	0.000	0.000	0.000
87	A	451	PHE	0	0.000	-0.006	35.570	0.000	0.000	0.000	0.000	0.000	0.000
88	A	452	VAL	0	0.022	-0.007	38.164	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	453	GLY	0	0.026	0.031	40.876	0.000	0.000	0.000	0.000	0.000	0.000
90	A	454	SER	0	-0.026	-0.027	43.206	0.001	0.001	0.000	0.000	0.000	0.000
91	A	455	ASN	0	0.007	0.002	44.124	0.000	0.000	0.000	0.000	0.000	0.000
92	A	456	LEU	0	0.035	0.025	41.755	0.001	0.001	0.000	0.000	0.000	0.000
93	A	457	ILE	0	-0.023	0.001	38.444	0.001	0.001	0.000	0.000	0.000	0.000
94	A	458	ALA	0	0.051	0.017	40.636	0.001	0.001	0.000	0.000	0.000	0.000
95	A	459	ASP	-1	-0.889	-0.944	43.104	0.007	0.007	0.000	0.000	0.000	0.000
96	A	460	LEU	0	-0.016	0.008	36.177	0.001	0.001	0.000	0.000	0.000	0.000
97	A	461	TRP	0	-0.005	-0.027	36.507	0.001	0.001	0.000	0.000	0.000	0.000
98	A	462	LYS	1	0.800	0.900	39.790	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	463	VAL	0	-0.051	-0.023	39.756	0.000	0.000	0.000	0.000	0.000	0.000
100	A	464	LEU	0	-0.011	0.008	34.226	0.001	0.001	0.000	0.000	0.000	0.000
101	A	465	PRO	0	0.028	0.029	34.550	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	466	ALA	0	0.035	0.038	36.628	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	467	THR	0	-0.048	-0.062	33.023	0.001	0.001	0.000	0.000	0.000	0.000
104	A	468	ARG	1	0.875	0.931	33.886	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	469	HIS	1	0.816	0.895	29.972	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	470	PRO	0	-0.002	0.017	28.532	0.000	0.000	0.000	0.000	0.000	0.000
107	A	471	SER	0	0.024	-0.031	31.853	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	472	LEU	0	0.014	0.005	30.625	0.000	0.000	0.000	0.000	0.000	0.000
109	A	473	ASP	-1	-0.859	-0.897	30.925	0.000	0.000	0.000	0.000	0.000	0.000
110	A	474	GLN	0	-0.051	-0.011	29.524	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	475	THR	0	0.024	-0.009	26.958	0.001	0.001	0.000	0.000	0.000	0.000
112	A	476	SER	0	-0.016	-0.004	23.913	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	477	GLN	0	-0.073	-0.032	23.128	0.002	0.002	0.000	0.000	0.000	0.000
114	A	478	TRP	0	-0.054	-0.032	24.651	0.003	0.003	0.000	0.000	0.000	0.000
115	A	479	LEU	0	-0.011	0.001	18.247	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	480	ILE	0	-0.008	-0.014	22.448	0.002	0.002	0.000	0.000	0.000	0.000
117	A	481	ASP	-1	-0.867	-0.926	21.260	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	482	CYS	0	-0.090	-0.029	24.518	0.002	0.002	0.000	0.000	0.000	0.000
119	A	483	HIS	0	0.039	0.019	25.531	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	484	THR	0	0.028	0.013	29.330	0.001	0.001	0.000	0.000	0.000	0.000
121	A	485	PHE	0	-0.032	-0.016	30.311	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	486	PRO	0	0.041	0.013	32.260	0.001	0.001	0.000	0.000	0.000	0.000
123	A	487	HIS	0	-0.058	-0.032	34.451	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	488	LEU	0	0.009	0.036	35.289	0.001	0.001	0.000	0.000	0.000	0.000
125	A	489	ALA	0	0.024	0.005	37.917	0.000	0.000	0.000	0.000	0.000	0.000
126	A	490	ASP	-1	-0.752	-0.857	41.433	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	491	PRO	0	-0.071	-0.028	43.146	0.000	0.000	0.000	0.000	0.000	0.000
128	A	492	THR	0	-0.072	-0.077	45.981	0.000	0.000	0.000	0.000	0.000	0.000
129	A	493	GLY	0	-0.010	0.003	48.004	0.000	0.000	0.000	0.000	0.000	0.000
130	A	494	MET	0	-0.048	-0.013	49.025	0.000	0.000	0.000	0.000	0.000	0.000
131	A	495	ALA	0	-0.024	-0.010	45.611	0.000	0.000	0.000	0.000	0.000	0.000
132	A	496	PRO	0	-0.033	-0.025	44.335	0.000	0.000	0.000	0.000	0.000	0.000
133	A	497	TYR	0	-0.004	-0.008	40.035	0.000	0.000	0.000	0.000	0.000	0.000
134	A	498	ALA	0	0.011	0.014	40.505	0.000	0.000	0.000	0.000	0.000	0.000
135	A	499	MET	0	-0.047	-0.012	35.943	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	500	GLY	0	0.031	-0.002	35.000	0.001	0.001	0.000	0.000	0.000	0.000
137	A	501	LEU	0	-0.036	-0.020	31.435	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	502	MET	0	-0.010	0.014	24.630	0.001	0.001	0.000	0.000	0.000	0.000
139	A	503	ILE	0	0.011	-0.012	28.267	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	504	ASN	0	0.031	0.025	21.367	0.004	0.004	0.000	0.000	0.000	0.000
141	A	505	VAL	0	0.011	0.004	25.176	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	506	ASN	0	0.005	0.012	20.814	0.006	0.006	0.000	0.000	0.000	0.000
143	A	507	GLY	0	0.074	0.040	22.875	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	508	GLN	0	-0.055	-0.031	22.547	0.003	0.003	0.000	0.000	0.000	0.000
145	A	509	CYS	0	-0.041	-0.018	25.761	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	510	GLU	-1	-0.805	-0.858	29.249	0.021	0.021	0.000	0.000	0.000	0.000
147	A	511	GLU	-1	-0.777	-0.885	30.727	0.020	0.020	0.000	0.000	0.000	0.000
148	A	512	ALA	0	0.003	0.005	33.049	0.002	0.002	0.000	0.000	0.000	0.000
149	A	513	ASP	-1	-0.811	-0.883	34.954	0.023	0.023	0.000	0.000	0.000	0.000
150	A	514	ILE	0	-0.006	-0.029	36.709	0.000	0.000	0.000	0.000	0.000	0.000
151	A	515	SER	0	-0.121	-0.076	38.097	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	516	GLN	0	-0.015	-0.011	37.739	0.000	0.000	0.000	0.000	0.000	0.000
153	A	517	ASN	0	-0.057	-0.022	40.210	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	518	LEU	0	0.018	0.018	36.948	0.000	0.000	0.000	0.000	0.000	0.000
155	A	519	TYR	0	0.011	0.003	33.997	0.000	0.000	0.000	0.000	0.000	0.000
156	A	520	GLY	0	0.009	0.001	31.184	0.001	0.001	0.000	0.000	0.000	0.000
157	A	521	THR	0	-0.015	-0.010	26.001	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	522	ARG	1	0.683	0.781	26.464	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	523	THR	0	0.028	0.003	20.235	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	524	PHE	0	-0.086	-0.049	23.717	0.000	0.000	0.000	0.000	0.000	0.000
161	A	525	SER	0	0.050	0.012	21.092	0.001	0.001	0.000	0.000	0.000	0.000
162	A	526	ARG	1	0.741	0.833	23.787	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	527	CYS	0	0.008	0.026	25.683	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	528	PHE	0	0.006	-0.002	27.555	0.001	0.001	0.000	0.000	0.000	0.000
165	A	529	ILE	0	-0.016	-0.010	29.268	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	530	LEU	0	0.021	0.012	32.659	0.001	0.001	0.000	0.000	0.000	0.000
167	A	531	GLY	0	0.055	0.009	35.504	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	532	PRO	0	0.023	0.027	38.336	0.001	0.001	0.000	0.000	0.000	0.000
169	A	533	SER	0	-0.032	-0.032	42.133	0.000	0.000	0.000	0.000	0.000	0.000
170	A	534	LYS	1	0.836	0.897	44.521	0.001	0.001	0.000	0.000	0.000	0.000
171	A	535	PRO	0	0.016	-0.006	47.650	0.000	0.000	0.000	0.000	0.000	0.000
172	A	536	GLY	0	-0.002	0.005	50.995	0.000	0.000	0.000	0.000	0.000	0.000
173	A	537	ALA	0	-0.011	0.009	46.898	0.000	0.000	0.000	0.000	0.000	0.000
174	A	538	PRO	0	0.000	-0.001	47.536	0.000	0.000	0.000	0.000	0.000	0.000
175	A	539	HIS	1	0.840	0.925	43.576	0.001	0.001	0.000	0.000	0.000	0.000
176	A	540	PRO	0	0.068	0.041	44.046	0.000	0.000	0.000	0.000	0.000	0.000
177	A	541	TYR	0	-0.015	-0.003	38.875	0.000	0.000	0.000	0.000	0.000	0.000
178	A	542	ARG	1	0.782	0.865	40.459	0.004	0.004	0.000	0.000	0.000	0.000
179	A	543	VAL	0	0.024	0.014	35.419	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	544	LEU	0	-0.007	0.012	36.259	0.000	0.000	0.000	0.000	0.000	0.000
181	A	545	SER	0	-0.015	-0.020	32.632	0.001	0.001	0.000	0.000	0.000	0.000
182	A	546	ASP	-1	-0.743	-0.821	32.096	0.004	0.004	0.000	0.000	0.000	0.000
183	A	547	GLN	0	0.010	0.007	28.202	0.000	0.000	0.000	0.000	0.000	0.000
184	A	548	LEU	0	0.008	0.008	27.895	0.000	0.000	0.000	0.000	0.000	0.000
185	A	549	THR	0	-0.003	-0.005	22.507	0.001	0.001	0.000	0.000	0.000	0.000
186	A	550	LEU	0	0.001	0.007	24.706	0.001	0.001	0.000	0.000	0.000	0.000
187	A	551	HIS	0	0.070	0.024	17.378	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	552	THR	0	0.014	-0.001	20.282	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	553	TRP	0	0.050	0.046	23.102	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	554	LYS	1	0.875	0.921	23.100	-0.048	-0.048	0.000	0.000	0.000	0.000
191	A	555	PRO	0	0.022	0.021	27.450	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	556	GLN	0	-0.013	0.003	29.992	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:365:PRO)