FMO DATABASE

FMODB ID: JL469

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2059751.133792
FMO2-HF: Nuclear repulsion	1984039.506581
FMO2-HF: Total energy	-75711.627212
FMO2-MP2: Total energy	-75931.784787

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.
-1.282	0.72	-0.023	-0.878	-1.101	0.003

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 : 0.002 / q_NPA : -0.008

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	-0.023	-0.007	3.821	-1.388	0.614	-0.023	-0.878	-1.101	0.003
4	A	368	LEU	0	0.031	0.014	5.721	0.078	0.078	0.000	0.000	0.000	0.000
5	A	369	PRO	0	0.004	-0.003	8.759	0.013	0.013	0.000	0.000	0.000	0.000
6	A	370	GLN	0	-0.010	0.005	10.756	0.015	0.015	0.000	0.000	0.000	0.000
7	A	371	LEU	0	-0.016	-0.007	14.194	0.010	0.010	0.000	0.000	0.000	0.000
8	A	372	PRO	0	0.001	-0.010	17.792	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	373	SER	0	0.041	0.032	21.067	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	374	ASN	0	-0.020	0.018	22.128	0.002	0.002	0.000	0.000	0.000	0.000
11	A	375	VAL	0	0.052	0.003	24.125	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	376	ARG	1	0.874	0.929	24.197	0.024	0.024	0.000	0.000	0.000	0.000
13	A	377	ASP	-1	-0.800	-0.924	29.558	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	378	GLY	0	-0.016	0.002	32.419	0.001	0.001	0.000	0.000	0.000	0.000
15	A	379	GLU	-1	-0.925	-0.965	35.258	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	380	ASN	0	-0.014	-0.017	38.590	0.001	0.001	0.000	0.000	0.000	0.000
17	A	381	ASN	0	-0.038	-0.004	35.757	0.000	0.000	0.000	0.000	0.000	0.000
18	A	382	VAL	0	0.054	0.017	36.390	0.000	0.000	0.000	0.000	0.000	0.000
19	A	383	ALA	0	0.010	-0.006	31.405	0.000	0.000	0.000	0.000	0.000	0.000
20	A	384	SER	0	0.026	0.016	33.532	0.000	0.000	0.000	0.000	0.000	0.000
21	A	385	THR	0	-0.024	-0.010	34.649	0.001	0.001	0.000	0.000	0.000	0.000
22	A	386	PHE	0	-0.039	-0.027	33.369	0.001	0.001	0.000	0.000	0.000	0.000
23	A	387	LEU	0	0.013	0.011	29.636	0.000	0.000	0.000	0.000	0.000	0.000
24	A	388	GLN	0	0.024	0.015	34.104	0.000	0.000	0.000	0.000	0.000	0.000
25	A	389	ALA	0	-0.007	-0.003	36.411	0.001	0.001	0.000	0.000	0.000	0.000
26	A	390	PHE	0	-0.011	-0.012	33.638	0.000	0.000	0.000	0.000	0.000	0.000
27	A	391	PHE	0	0.061	-0.002	29.354	0.000	0.000	0.000	0.000	0.000	0.000
28	A	392	GLN	0	0.024	0.038	35.041	0.000	0.000	0.000	0.000	0.000	0.000
29	A	393	LEU	0	0.015	-0.002	38.305	0.000	0.000	0.000	0.000	0.000	0.000
30	A	394	TRP	0	-0.024	-0.007	34.216	0.000	0.000	0.000	0.000	0.000	0.000
31	A	395	ASP	-1	-0.748	-0.837	35.443	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	396	HIS	0	-0.096	-0.043	38.190	0.001	0.001	0.000	0.000	0.000	0.000
33	A	397	ASP	-1	-0.904	-0.961	41.812	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	398	ARG	1	0.822	0.913	36.659	0.007	0.007	0.000	0.000	0.000	0.000
35	A	399	LEU	0	0.023	-0.008	41.124	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	400	THR	0	-0.006	0.001	43.651	0.000	0.000	0.000	0.000	0.000	0.000
37	A	401	LEU	0	-0.015	-0.008	37.951	0.000	0.000	0.000	0.000	0.000	0.000
38	A	402	ILE	0	-0.044	-0.015	40.382	0.000	0.000	0.000	0.000	0.000	0.000
39	A	403	PRO	0	0.003	-0.002	43.074	0.000	0.000	0.000	0.000	0.000	0.000
40	A	404	GLN	0	-0.006	0.023	43.269	0.000	0.000	0.000	0.000	0.000	0.000
41	A	405	PHE	0	0.019	-0.003	39.679	0.000	0.000	0.000	0.000	0.000	0.000
42	A	406	TYR	0	-0.044	-0.028	35.471	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	407	ASP	-1	-0.711	-0.851	41.722	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	408	SER	0	-0.009	-0.015	43.080	0.000	0.000	0.000	0.000	0.000	0.000
45	A	409	GLU	-1	-0.816	-0.886	41.641	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	410	THR	0	-0.051	-0.009	37.496	0.000	0.000	0.000	0.000	0.000	0.000
47	A	411	THR	0	-0.022	-0.008	34.870	0.000	0.000	0.000	0.000	0.000	0.000
48	A	412	PHE	0	0.026	0.000	32.897	0.000	0.000	0.000	0.000	0.000	0.000
49	A	413	SER	0	0.001	-0.002	30.752	0.000	0.000	0.000	0.000	0.000	0.000
50	A	414	VAL	0	0.009	0.012	30.215	0.000	0.000	0.000	0.000	0.000	0.000
51	A	415	VAL	0	-0.037	-0.013	25.538	0.000	0.000	0.000	0.000	0.000	0.000
52	A	416	PHE	0	0.011	-0.003	26.010	0.000	0.000	0.000	0.000	0.000	0.000
53	A	417	ALA	0	-0.004	0.003	20.433	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	418	THR	0	-0.050	-0.031	21.008	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	419	ASP	-1	-0.930	-0.957	22.902	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	420	SER	0	-0.018	-0.002	25.557	0.002	0.002	0.000	0.000	0.000	0.000
57	A	421	PRO	0	0.035	0.003	26.508	0.000	0.000	0.000	0.000	0.000	0.000
58	A	422	GLN	0	-0.014	-0.014	29.708	0.000	0.000	0.000	0.000	0.000	0.000
59	A	423	ASP	-1	-0.727	-0.819	28.479	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	424	PRO	0	0.044	0.032	31.223	0.000	0.000	0.000	0.000	0.000	0.000
61	A	425	ALA	0	0.042	0.011	31.248	0.000	0.000	0.000	0.000	0.000	0.000
62	A	426	SER	0	0.039	0.034	30.885	0.000	0.000	0.000	0.000	0.000	0.000
63	A	427	SER	0	-0.013	0.000	32.853	0.000	0.000	0.000	0.000	0.000	0.000
64	A	428	SER	0	-0.061	-0.030	35.785	0.000	0.000	0.000	0.000	0.000	0.000
65	A	429	CYS	0	0.035	0.010	34.293	0.000	0.000	0.000	0.000	0.000	0.000
66	A	430	SER	0	-0.009	-0.004	35.469	0.000	0.000	0.000	0.000	0.000	0.000
67	A	431	LYS	1	0.907	0.944	37.698	0.006	0.006	0.000	0.000	0.000	0.000
68	A	432	PHE	0	0.023	0.021	39.114	0.000	0.000	0.000	0.000	0.000	0.000
69	A	433	SER	0	0.014	-0.008	37.774	0.000	0.000	0.000	0.000	0.000	0.000
70	A	434	ARG	1	0.927	0.973	40.377	0.006	0.006	0.000	0.000	0.000	0.000
71	A	435	ASN	0	0.004	-0.021	43.088	0.000	0.000	0.000	0.000	0.000	0.000
72	A	436	LEU	0	0.023	0.030	41.613	0.000	0.000	0.000	0.000	0.000	0.000
73	A	437	ASN	0	-0.010	-0.005	41.776	0.000	0.000	0.000	0.000	0.000	0.000
74	A	438	ILE	0	-0.058	-0.028	45.732	0.000	0.000	0.000	0.000	0.000	0.000
75	A	439	LEU	0	-0.025	-0.007	48.318	0.000	0.000	0.000	0.000	0.000	0.000
76	A	440	SER	0	-0.033	-0.022	47.016	0.000	0.000	0.000	0.000	0.000	0.000
77	A	441	PRO	0	0.045	0.020	46.722	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	442	ARG	1	0.906	0.956	46.343	0.008	0.008	0.000	0.000	0.000	0.000
79	A	443	HIS	0	0.075	0.064	42.478	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	444	PRO	0	0.024	0.005	41.773	0.000	0.000	0.000	0.000	0.000	0.000
81	A	445	SER	0	0.040	-0.011	38.871	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	446	THR	0	-0.045	-0.019	37.701	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	447	LEU	0	-0.014	-0.013	37.227	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	448	GLN	0	-0.023	0.000	36.161	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	449	ARG	1	0.906	0.964	30.173	0.018	0.018	0.000	0.000	0.000	0.000
86	A	450	LEU	0	0.001	0.003	33.237	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	451	PHE	0	-0.009	-0.008	35.489	0.001	0.001	0.000	0.000	0.000	0.000
88	A	452	VAL	0	0.021	0.005	38.065	0.000	0.000	0.000	0.000	0.000	0.000
89	A	453	GLY	0	0.027	0.026	40.551	0.001	0.001	0.000	0.000	0.000	0.000
90	A	454	SER	0	0.005	-0.017	42.478	0.000	0.000	0.000	0.000	0.000	0.000
91	A	455	ASN	0	-0.005	-0.007	43.946	0.000	0.000	0.000	0.000	0.000	0.000
92	A	456	LEU	0	0.031	0.021	41.616	0.000	0.000	0.000	0.000	0.000	0.000
93	A	457	ILE	0	-0.012	-0.001	38.299	0.000	0.000	0.000	0.000	0.000	0.000
94	A	458	ALA	0	0.037	0.025	40.423	0.000	0.000	0.000	0.000	0.000	0.000
95	A	459	ASP	-1	-0.868	-0.929	42.854	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	460	LEU	0	-0.033	-0.008	35.871	0.000	0.000	0.000	0.000	0.000	0.000
97	A	461	TRP	0	-0.001	-0.028	36.299	0.000	0.000	0.000	0.000	0.000	0.000
98	A	462	LYS	1	0.819	0.909	39.328	0.007	0.007	0.000	0.000	0.000	0.000
99	A	463	VAL	0	-0.053	-0.018	39.344	0.001	0.001	0.000	0.000	0.000	0.000
100	A	464	LEU	0	-0.026	0.005	33.962	0.000	0.000	0.000	0.000	0.000	0.000
101	A	465	PRO	0	0.029	0.032	34.173	0.001	0.001	0.000	0.000	0.000	0.000
102	A	466	ALA	0	0.032	0.033	36.278	0.000	0.000	0.000	0.000	0.000	0.000
103	A	467	THR	0	-0.045	-0.063	32.850	0.000	0.000	0.000	0.000	0.000	0.000
104	A	468	ARG	1	0.873	0.934	33.982	0.000	0.000	0.000	0.000	0.000	0.000
105	A	469	HIS	1	0.799	0.886	29.886	0.008	0.008	0.000	0.000	0.000	0.000
106	A	470	PRO	0	0.003	0.016	28.430	0.001	0.001	0.000	0.000	0.000	0.000
107	A	471	SER	0	0.026	-0.033	31.730	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	472	LEU	0	-0.001	0.000	30.443	0.000	0.000	0.000	0.000	0.000	0.000
109	A	473	ASP	-1	-0.867	-0.894	30.965	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	474	GLN	0	-0.048	-0.021	29.116	0.001	0.001	0.000	0.000	0.000	0.000
111	A	475	THR	0	0.053	0.010	26.805	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	476	SER	0	-0.007	0.001	23.594	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	477	GLN	0	-0.089	-0.039	23.066	0.001	0.001	0.000	0.000	0.000	0.000
114	A	478	TRP	0	-0.073	-0.038	24.577	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	479	LEU	0	0.001	0.010	18.062	0.000	0.000	0.000	0.000	0.000	0.000
116	A	480	ILE	0	-0.011	-0.018	22.261	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	481	ASP	-1	-0.848	-0.917	20.697	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	482	CYS	0	-0.088	-0.035	24.145	0.001	0.001	0.000	0.000	0.000	0.000
119	A	483	HIS	0	-0.011	-0.006	26.229	0.000	0.000	0.000	0.000	0.000	0.000
120	A	484	THR	0	0.038	0.019	28.798	0.000	0.000	0.000	0.000	0.000	0.000
121	A	485	PHE	0	-0.045	-0.019	30.143	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	486	PRO	0	0.058	0.013	32.092	0.001	0.001	0.000	0.000	0.000	0.000
123	A	487	HIS	0	-0.058	-0.028	34.378	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	488	LEU	0	0.020	0.038	34.801	0.000	0.000	0.000	0.000	0.000	0.000
125	A	489	ALA	0	0.029	0.005	37.864	0.000	0.000	0.000	0.000	0.000	0.000
126	A	490	ASP	-1	-0.748	-0.863	41.456	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	491	PRO	0	-0.063	-0.021	43.031	0.000	0.000	0.000	0.000	0.000	0.000
128	A	492	THR	0	-0.071	-0.067	45.786	0.001	0.001	0.000	0.000	0.000	0.000
129	A	493	GLY	0	-0.020	-0.004	47.731	0.000	0.000	0.000	0.000	0.000	0.000
130	A	494	MET	0	-0.052	-0.013	49.177	0.000	0.000	0.000	0.000	0.000	0.000
131	A	495	ALA	0	-0.039	-0.018	45.862	0.000	0.000	0.000	0.000	0.000	0.000
132	A	496	PRO	0	-0.019	-0.015	44.349	0.000	0.000	0.000	0.000	0.000	0.000
133	A	497	TYR	0	-0.016	-0.019	40.057	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	498	ALA	0	0.014	0.018	40.339	0.001	0.001	0.000	0.000	0.000	0.000
135	A	499	MET	0	-0.053	-0.020	35.751	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	500	GLY	0	0.030	0.002	34.554	0.001	0.001	0.000	0.000	0.000	0.000
137	A	501	LEU	0	-0.048	-0.022	31.058	0.000	0.000	0.000	0.000	0.000	0.000
138	A	502	MET	0	-0.010	0.012	24.899	0.000	0.000	0.000	0.000	0.000	0.000
139	A	503	ILE	0	0.017	-0.003	27.836	0.000	0.000	0.000	0.000	0.000	0.000
140	A	504	ASN	0	0.008	0.008	21.260	0.001	0.001	0.000	0.000	0.000	0.000
141	A	505	VAL	0	0.001	0.003	24.517	0.000	0.000	0.000	0.000	0.000	0.000
142	A	506	ASN	0	0.008	0.016	20.380	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	507	GLY	0	0.070	0.032	22.431	0.001	0.001	0.000	0.000	0.000	0.000
144	A	508	GLN	0	-0.038	-0.028	22.347	0.001	0.001	0.000	0.000	0.000	0.000
145	A	509	CYS	0	-0.046	-0.022	25.675	0.000	0.000	0.000	0.000	0.000	0.000
146	A	510	GLU	-1	-0.800	-0.861	29.152	0.001	0.001	0.000	0.000	0.000	0.000
147	A	511	GLU	-1	-0.788	-0.896	30.565	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	512	ALA	0	-0.002	0.007	32.884	0.001	0.001	0.000	0.000	0.000	0.000
149	A	513	ASP	-1	-0.797	-0.883	34.891	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	514	ILE	0	-0.013	-0.027	36.691	0.001	0.001	0.000	0.000	0.000	0.000
151	A	515	SER	0	-0.122	-0.071	37.999	0.000	0.000	0.000	0.000	0.000	0.000
152	A	516	GLN	0	0.006	0.000	38.069	0.001	0.001	0.000	0.000	0.000	0.000
153	A	517	ASN	0	-0.064	-0.028	40.249	0.000	0.000	0.000	0.000	0.000	0.000
154	A	518	LEU	0	0.008	0.010	36.871	0.001	0.001	0.000	0.000	0.000	0.000
155	A	519	TYR	0	0.003	-0.001	34.184	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	520	GLY	0	0.007	0.004	31.371	0.001	0.001	0.000	0.000	0.000	0.000
157	A	521	THR	0	-0.031	-0.024	26.112	0.000	0.000	0.000	0.000	0.000	0.000
158	A	522	ARG	1	0.672	0.772	26.390	0.011	0.011	0.000	0.000	0.000	0.000
159	A	523	THR	0	0.014	0.013	20.168	0.001	0.001	0.000	0.000	0.000	0.000
160	A	524	PHE	0	-0.069	-0.039	23.608	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	525	SER	0	0.044	0.009	20.990	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	526	ARG	1	0.755	0.843	23.760	0.015	0.015	0.000	0.000	0.000	0.000
163	A	527	CYS	0	0.022	0.026	25.412	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	528	PHE	0	-0.004	-0.009	27.283	0.001	0.001	0.000	0.000	0.000	0.000
165	A	529	ILE	0	-0.011	0.001	28.993	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	530	LEU	0	-0.008	-0.008	32.302	0.001	0.001	0.000	0.000	0.000	0.000
167	A	531	GLY	0	0.056	0.012	35.424	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	532	PRO	0	0.017	0.021	38.219	0.001	0.001	0.000	0.000	0.000	0.000
169	A	533	SER	0	-0.041	-0.043	41.857	0.000	0.000	0.000	0.000	0.000	0.000
170	A	534	LYS	1	0.820	0.891	44.114	0.009	0.009	0.000	0.000	0.000	0.000
171	A	535	PRO	0	0.033	-0.003	47.175	0.000	0.000	0.000	0.000	0.000	0.000
172	A	536	GLY	0	-0.019	-0.004	50.529	0.000	0.000	0.000	0.000	0.000	0.000
173	A	537	ALA	0	-0.024	0.006	46.481	0.000	0.000	0.000	0.000	0.000	0.000
174	A	538	PRO	0	0.001	0.001	46.775	0.000	0.000	0.000	0.000	0.000	0.000
175	A	539	HIS	1	0.837	0.918	43.591	0.007	0.007	0.000	0.000	0.000	0.000
176	A	540	PRO	0	0.067	0.043	43.525	0.000	0.000	0.000	0.000	0.000	0.000
177	A	541	TYR	0	0.002	0.006	38.707	0.000	0.000	0.000	0.000	0.000	0.000
178	A	542	ARG	1	0.787	0.864	40.062	0.011	0.011	0.000	0.000	0.000	0.000
179	A	543	VAL	0	0.022	0.003	35.027	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	544	LEU	0	-0.029	0.009	35.747	0.000	0.000	0.000	0.000	0.000	0.000
181	A	545	SER	0	-0.007	-0.015	32.248	0.000	0.000	0.000	0.000	0.000	0.000
182	A	546	ASP	-1	-0.741	-0.814	31.856	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	547	GLN	0	0.004	0.007	27.811	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	548	LEU	0	0.017	0.011	27.873	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	549	THR	0	-0.010	-0.010	22.343	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	550	LEU	0	-0.013	-0.007	25.005	0.000	0.000	0.000	0.000	0.000	0.000
187	A	551	HIS	0	0.077	0.020	17.524	0.000	0.000	0.000	0.000	0.000	0.000
188	A	552	THR	0	-0.021	-0.013	20.688	0.002	0.002	0.000	0.000	0.000	0.000
189	A	553	TRP	0	0.037	0.012	23.353	0.001	0.001	0.000	0.000	0.000	0.000
190	A	554	LYS	1	0.919	0.950	22.980	0.002	0.002	0.000	0.000	0.000	0.000
191	A	555	PRO	0	0.037	0.027	27.445	0.000	0.000	0.000	0.000	0.000	0.000
192	A	556	GLN	0	0.005	0.020	29.925	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:365:PRO)