FMO DATABASE

FMODB ID: KRN63

Calculation Name: 2I88-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I88

Chain ID: A

ChEMBL ID:

UniProt ID: P02978

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	179
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1908337.723773
FMO2-HF: Nuclear repulsion	1840508.136906
FMO2-HF: Total energy	-67829.586867
FMO2-MP2: Total energy	-68032.374194

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:344:ACE )

Summations of interaction energy for fragment #1(A:344:ACE )

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.
0.457	-0.979	7.582	-3.8	-2.345	0.001

Interaction energy analysis for fragmet #1(A:344:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.013

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	346	LYS	1	0.918	0.972	2.091	-0.463	-2.127	7.582	-3.785	-2.133	0.001
4	A	347	ASP	-1	-0.777	-0.887	4.661	-0.754	-0.526	0.000	-0.015	-0.212	0.000
5	A	348	ALA	0	-0.026	0.009	5.435	0.286	0.286	0.000	0.000	0.000	0.000
6	A	349	VAL	0	0.007	0.001	7.465	0.350	0.350	0.000	0.000	0.000	0.000
7	A	350	ASP	-1	-0.841	-0.917	8.992	-0.240	-0.240	0.000	0.000	0.000	0.000
8	A	351	ALA	0	-0.044	-0.031	9.743	0.109	0.109	0.000	0.000	0.000	0.000
9	A	352	THR	0	-0.019	-0.023	11.389	0.108	0.108	0.000	0.000	0.000	0.000
10	A	353	VAL	0	-0.001	0.000	13.420	0.075	0.075	0.000	0.000	0.000	0.000
11	A	354	SER	0	-0.012	-0.003	14.043	0.066	0.066	0.000	0.000	0.000	0.000
12	A	355	PHE	0	-0.023	-0.010	15.721	0.040	0.040	0.000	0.000	0.000	0.000
13	A	356	TYR	0	0.022	-0.002	16.672	0.034	0.034	0.000	0.000	0.000	0.000
14	A	357	GLN	0	0.057	0.024	19.297	0.020	0.020	0.000	0.000	0.000	0.000
15	A	358	THR	0	0.024	0.016	20.289	0.021	0.021	0.000	0.000	0.000	0.000
16	A	359	LEU	0	-0.066	-0.027	21.374	0.018	0.018	0.000	0.000	0.000	0.000
17	A	360	THR	0	-0.041	-0.029	23.656	0.010	0.010	0.000	0.000	0.000	0.000
18	A	361	GLU	-1	-0.984	-0.972	24.111	-0.098	-0.098	0.000	0.000	0.000	0.000
19	A	362	LYS	1	0.860	0.939	23.371	0.151	0.151	0.000	0.000	0.000	0.000
20	A	363	TYR	0	-0.035	-0.026	25.839	0.004	0.004	0.000	0.000	0.000	0.000
21	A	364	GLY	0	0.034	0.019	29.313	0.002	0.002	0.000	0.000	0.000	0.000
22	A	365	GLU	-1	-0.857	-0.942	27.456	-0.115	-0.115	0.000	0.000	0.000	0.000
23	A	366	LYS	1	0.895	0.937	27.641	0.068	0.068	0.000	0.000	0.000	0.000
24	A	367	TYR	0	-0.015	-0.024	25.365	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	368	SER	0	0.049	0.025	23.130	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	369	LYS	1	1.005	1.001	23.542	0.098	0.098	0.000	0.000	0.000	0.000
27	A	370	MET	0	-0.015	0.018	25.030	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	371	ALA	0	0.021	0.007	22.478	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	372	GLN	0	0.033	0.009	20.430	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	373	GLU	-1	-0.938	-0.956	21.487	-0.130	-0.130	0.000	0.000	0.000	0.000
31	A	374	LEU	0	-0.082	-0.047	23.675	0.000	0.000	0.000	0.000	0.000	0.000
32	A	375	ALA	0	0.040	0.021	18.111	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	376	ASP	-1	-0.956	-0.971	19.316	-0.257	-0.257	0.000	0.000	0.000	0.000
34	A	377	LYS	1	0.884	0.919	20.427	0.130	0.130	0.000	0.000	0.000	0.000
35	A	378	SER	0	-0.023	-0.028	20.388	0.004	0.004	0.000	0.000	0.000	0.000
36	A	379	LYS	1	0.982	1.002	15.080	0.373	0.373	0.000	0.000	0.000	0.000
37	A	380	GLY	0	-0.015	0.006	19.407	0.023	0.023	0.000	0.000	0.000	0.000
38	A	381	LYS	1	0.802	0.915	21.114	0.159	0.159	0.000	0.000	0.000	0.000
39	A	382	LYS	1	0.960	0.978	22.349	0.138	0.138	0.000	0.000	0.000	0.000
40	A	383	ILE	0	-0.012	-0.013	24.922	0.000	0.000	0.000	0.000	0.000	0.000
41	A	384	GLY	0	0.014	0.015	27.389	0.006	0.006	0.000	0.000	0.000	0.000
42	A	385	ASN	0	0.026	0.015	31.008	0.001	0.001	0.000	0.000	0.000	0.000
43	A	386	VAL	0	0.043	0.011	31.284	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	387	ASN	0	-0.028	-0.025	33.387	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	388	GLU	-1	-0.874	-0.920	35.737	-0.071	-0.071	0.000	0.000	0.000	0.000
46	A	389	ALA	0	0.034	0.020	32.116	0.001	0.001	0.000	0.000	0.000	0.000
47	A	390	LEU	0	-0.011	-0.008	34.146	0.000	0.000	0.000	0.000	0.000	0.000
48	A	391	ALA	0	-0.008	0.005	35.997	0.002	0.002	0.000	0.000	0.000	0.000
49	A	392	ALA	0	-0.014	-0.005	35.699	0.002	0.002	0.000	0.000	0.000	0.000
50	A	393	PHE	0	-0.005	-0.005	33.322	0.001	0.001	0.000	0.000	0.000	0.000
51	A	394	GLU	-1	-0.897	-0.977	36.033	-0.065	-0.065	0.000	0.000	0.000	0.000
52	A	395	LYS	1	0.962	1.003	39.240	0.065	0.065	0.000	0.000	0.000	0.000
53	A	396	TYR	0	-0.028	-0.030	34.748	0.001	0.001	0.000	0.000	0.000	0.000
54	A	397	LYS	1	0.953	0.987	37.663	0.066	0.066	0.000	0.000	0.000	0.000
55	A	398	ASP	-1	-0.905	-0.949	38.969	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	399	VAL	0	-0.104	-0.049	41.083	0.003	0.003	0.000	0.000	0.000	0.000
57	A	400	LEU	0	0.030	0.023	36.062	0.002	0.002	0.000	0.000	0.000	0.000
58	A	401	ASN	0	0.013	-0.016	40.075	0.000	0.000	0.000	0.000	0.000	0.000
59	A	402	LYS	1	0.895	0.952	42.135	0.052	0.052	0.000	0.000	0.000	0.000
60	A	403	LYS	1	0.902	0.961	41.803	0.056	0.056	0.000	0.000	0.000	0.000
61	A	404	PHE	0	0.042	0.031	38.255	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	405	SER	0	-0.017	0.001	42.930	0.001	0.001	0.000	0.000	0.000	0.000
63	A	406	LYS	1	0.888	0.912	43.044	0.046	0.046	0.000	0.000	0.000	0.000
64	A	407	ALA	0	0.025	0.018	42.701	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	408	ASP	-1	-0.788	-0.893	40.717	-0.055	-0.055	0.000	0.000	0.000	0.000
66	A	409	ARG	1	0.853	0.934	38.431	0.054	0.054	0.000	0.000	0.000	0.000
67	A	410	ASP	-1	-0.823	-0.918	37.793	-0.056	-0.056	0.000	0.000	0.000	0.000
68	A	411	ALA	0	-0.001	0.006	38.345	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	412	ILE	0	-0.023	-0.008	32.759	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	413	PHE	0	-0.006	-0.009	33.681	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	414	ASN	0	0.016	-0.009	34.499	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	415	ALA	0	-0.002	0.009	32.181	0.001	0.001	0.000	0.000	0.000	0.000
73	A	416	LEU	0	-0.004	-0.018	28.592	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	417	ALA	0	-0.029	0.002	30.363	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	418	SER	0	-0.056	-0.026	31.430	0.005	0.005	0.000	0.000	0.000	0.000
76	A	419	VAL	0	-0.029	0.007	25.151	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	420	LYS	1	0.934	0.980	24.461	0.077	0.077	0.000	0.000	0.000	0.000
78	A	421	TYR	0	0.003	-0.022	19.228	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	422	ASP	-1	-0.883	-0.947	19.930	-0.129	-0.129	0.000	0.000	0.000	0.000
80	A	423	ASP	-1	-0.917	-0.960	19.148	-0.129	-0.129	0.000	0.000	0.000	0.000
81	A	424	TRP	0	-0.046	-0.036	19.202	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	425	ALA	0	0.027	0.016	17.605	-0.040	-0.040	0.000	0.000	0.000	0.000
83	A	426	LYS	1	0.936	0.977	14.820	0.158	0.158	0.000	0.000	0.000	0.000
84	A	427	HIS	0	-0.023	-0.020	12.950	-0.095	-0.095	0.000	0.000	0.000	0.000
85	A	428	LEU	0	0.021	0.016	12.774	-0.087	-0.087	0.000	0.000	0.000	0.000
86	A	429	ASP	-1	-0.833	-0.923	7.088	-1.223	-1.223	0.000	0.000	0.000	0.000
87	A	430	GLN	0	0.013	0.016	8.393	-0.162	-0.162	0.000	0.000	0.000	0.000
88	A	431	PHE	0	0.045	0.021	9.446	-0.120	-0.120	0.000	0.000	0.000	0.000
89	A	432	ALA	0	0.024	0.015	10.687	0.026	0.026	0.000	0.000	0.000	0.000
90	A	433	LYS	1	0.828	0.908	4.811	1.453	1.453	0.000	0.000	0.000	0.000
91	A	434	TYR	0	-0.007	0.000	8.742	0.094	0.094	0.000	0.000	0.000	0.000
92	A	435	LEU	0	-0.061	-0.027	10.729	0.123	0.123	0.000	0.000	0.000	0.000
93	A	436	LYS	1	0.867	0.941	10.905	0.487	0.487	0.000	0.000	0.000	0.000
94	A	437	ILE	0	0.000	0.005	12.378	0.094	0.094	0.000	0.000	0.000	0.000
95	A	438	THR	0	-0.060	-0.036	12.592	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	439	GLY	0	0.009	0.018	14.407	0.023	0.023	0.000	0.000	0.000	0.000
97	A	440	HIS	0	0.015	0.014	15.698	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	441	VAL	0	0.029	0.004	13.416	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	442	SER	0	-0.050	-0.016	16.797	0.022	0.022	0.000	0.000	0.000	0.000
100	A	443	PHE	0	0.018	-0.017	11.946	0.002	0.002	0.000	0.000	0.000	0.000
101	A	444	GLY	0	0.007	0.015	17.513	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	445	TYR	0	-0.107	-0.077	20.616	0.014	0.014	0.000	0.000	0.000	0.000
103	A	446	ASP	-1	-0.793	-0.918	22.242	-0.133	-0.133	0.000	0.000	0.000	0.000
104	A	447	VAL	0	0.021	0.006	23.551	0.011	0.011	0.000	0.000	0.000	0.000
105	A	448	VAL	0	0.026	0.010	25.371	0.009	0.009	0.000	0.000	0.000	0.000
106	A	449	SER	0	0.000	0.010	27.882	0.010	0.010	0.000	0.000	0.000	0.000
107	A	450	ASP	-1	-0.830	-0.907	29.299	-0.089	-0.089	0.000	0.000	0.000	0.000
108	A	451	ILE	0	-0.028	-0.021	28.185	0.005	0.005	0.000	0.000	0.000	0.000
109	A	452	LEU	0	-0.007	0.003	31.554	0.006	0.006	0.000	0.000	0.000	0.000
110	A	453	LYS	1	0.922	0.968	33.057	0.079	0.079	0.000	0.000	0.000	0.000
111	A	454	ILE	0	-0.039	-0.010	33.440	0.004	0.004	0.000	0.000	0.000	0.000
112	A	455	LYS	1	0.877	0.960	37.069	0.058	0.058	0.000	0.000	0.000	0.000
113	A	456	ASP	-1	-0.940	-0.970	38.828	-0.049	-0.049	0.000	0.000	0.000	0.000
114	A	457	THR	0	-0.026	-0.009	39.380	0.001	0.001	0.000	0.000	0.000	0.000
115	A	458	GLY	0	-0.020	-0.002	40.176	0.002	0.002	0.000	0.000	0.000	0.000
116	A	459	ASP	-1	-0.920	-0.980	39.581	-0.063	-0.063	0.000	0.000	0.000	0.000
117	A	460	TRP	0	0.056	0.005	32.054	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	461	LYS	1	0.980	1.004	34.740	0.054	0.054	0.000	0.000	0.000	0.000
119	A	462	PRO	0	-0.016	-0.011	34.843	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	463	LEU	0	0.064	0.034	28.770	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	464	PHE	0	0.047	0.029	30.139	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	465	LEU	0	-0.039	-0.018	30.524	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	466	THR	0	-0.072	-0.038	28.830	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	467	LEU	0	0.049	0.016	24.817	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	468	GLU	-1	-0.940	-0.976	25.778	-0.105	-0.105	0.000	0.000	0.000	0.000
126	A	469	LYS	1	0.899	0.935	26.587	0.080	0.080	0.000	0.000	0.000	0.000
127	A	470	LYS	1	0.916	0.967	23.261	0.112	0.112	0.000	0.000	0.000	0.000
128	A	471	ALA	0	0.008	0.027	21.838	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	472	ALA	0	0.015	0.021	21.816	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	473	ASP	-1	-0.900	-0.965	20.571	-0.158	-0.158	0.000	0.000	0.000	0.000
131	A	474	ALA	0	0.030	0.005	18.142	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	475	GLY	0	-0.093	-0.029	19.850	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	476	VAL	0	0.033	-0.009	22.199	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	477	SER	0	0.049	0.018	17.260	0.004	0.004	0.000	0.000	0.000	0.000
135	A	478	TYR	0	0.011	0.012	17.942	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	479	VAL	0	0.014	0.003	18.995	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	480	VAL	0	0.000	0.005	18.338	0.005	0.005	0.000	0.000	0.000	0.000
138	A	481	ALA	0	0.035	0.018	15.318	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	482	LEU	0	-0.015	0.023	16.982	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	483	LEU	0	0.021	-0.008	19.488	0.006	0.006	0.000	0.000	0.000	0.000
141	A	484	PHE	0	-0.001	0.000	17.521	0.021	0.021	0.000	0.000	0.000	0.000
142	A	485	SER	0	0.006	-0.022	16.469	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	486	LEU	0	-0.025	-0.001	18.169	0.018	0.018	0.000	0.000	0.000	0.000
144	A	487	LEU	0	-0.032	-0.023	21.611	0.015	0.015	0.000	0.000	0.000	0.000
145	A	488	ALA	0	-0.037	-0.015	17.721	0.012	0.012	0.000	0.000	0.000	0.000
146	A	489	GLY	0	-0.045	-0.009	19.769	0.009	0.009	0.000	0.000	0.000	0.000
147	A	490	THR	0	-0.060	-0.017	21.418	0.022	0.022	0.000	0.000	0.000	0.000
148	A	491	THR	0	0.031	0.002	24.944	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	492	LEU	0	-0.023	0.005	27.593	0.010	0.010	0.000	0.000	0.000	0.000
150	A	493	GLY	0	0.067	0.025	30.186	0.001	0.001	0.000	0.000	0.000	0.000
151	A	494	ILE	0	0.075	0.019	32.702	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	495	TRP	0	0.019	0.013	33.501	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	496	GLY	0	0.053	0.013	31.854	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	497	ILE	0	0.010	0.030	27.492	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	498	ALA	0	0.015	0.020	29.813	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	499	ILE	0	-0.023	-0.006	31.638	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	500	VAL	0	0.036	0.013	25.547	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	501	THR	0	-0.024	-0.037	27.631	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	502	GLY	0	0.011	0.007	28.673	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	503	ILE	0	-0.013	-0.005	27.879	0.001	0.001	0.000	0.000	0.000	0.000
161	A	504	LEU	0	0.025	0.018	23.331	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	505	CYS	0	-0.072	-0.042	27.037	0.001	0.001	0.000	0.000	0.000	0.000
163	A	506	SER	0	-0.071	-0.023	29.682	0.004	0.004	0.000	0.000	0.000	0.000
164	A	507	TYR	0	0.045	0.022	27.079	0.004	0.004	0.000	0.000	0.000	0.000
165	A	508	ILE	0	-0.073	-0.033	23.337	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	509	ASP	-1	-0.784	-0.895	27.494	-0.109	-0.109	0.000	0.000	0.000	0.000
167	A	510	LYS	1	0.832	0.938	27.180	0.135	0.135	0.000	0.000	0.000	0.000
168	A	511	ASN	0	0.092	0.042	31.076	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	512	LYS	1	0.910	0.960	29.088	0.114	0.114	0.000	0.000	0.000	0.000
170	A	513	LEU	0	0.039	0.004	33.185	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	514	ASN	0	-0.050	-0.041	34.897	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	515	THR	0	0.032	0.018	33.655	0.002	0.002	0.000	0.000	0.000	0.000
173	A	516	ILE	0	-0.005	0.011	32.039	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	517	ASN	0	0.020	-0.004	33.913	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	518	GLU	-1	-0.903	-0.930	36.455	-0.067	-0.067	0.000	0.000	0.000	0.000
176	A	519	VAL	0	-0.092	-0.044	30.354	0.001	0.001	0.000	0.000	0.000	0.000
177	A	520	LEU	0	-0.054	-0.044	30.928	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	521	GLY	0	-0.052	0.001	34.347	0.002	0.002	0.000	0.000	0.000	0.000
179	A	522	ILE	-1	-0.929	-0.967	36.352	-0.060	-0.060	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:344:ACE )