FMO DATABASE

FMODB ID: GYQM1

Calculation Name: 2IAD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IAD

Chain ID: A

ChEMBL ID:

UniProt ID: P04228

Base Structure: X-ray

Registration Date: 2023-09-26

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1932547.501511
FMO2-HF: Nuclear repulsion	1859290.351659
FMO2-HF: Total energy	-73257.149852
FMO2-MP2: Total energy	-73475.528856

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:1:ILE)

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

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.
-3.825	-1.041	0.122	-1.316	-1.589	-0.002

Interaction energy analysis for fragmet #1(A:1:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / 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	2	ALA	0	0.000	-0.011	3.137	-2.171	0.536	0.123	-1.308	-1.521	-0.002
4	A	3	ASP	-1	-0.941	-0.958	4.683	-1.522	-1.445	-0.001	-0.008	-0.068	0.000
5	A	4	HIS	1	0.771	0.854	7.204	1.616	1.616	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.009	0.011	6.024	-0.451	-0.451	0.000	0.000	0.000	0.000
7	A	6	GLY	0	0.017	0.016	7.864	0.252	0.252	0.000	0.000	0.000	0.000
8	A	7	PHE	0	-0.059	-0.011	7.489	0.051	0.051	0.000	0.000	0.000	0.000
9	A	8	TYR	0	-0.011	-0.028	11.637	0.008	0.008	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.071	0.027	13.844	0.035	0.035	0.000	0.000	0.000	0.000
11	A	10	THR	0	-0.024	-0.015	13.267	0.042	0.042	0.000	0.000	0.000	0.000
12	A	11	THR	0	-0.032	-0.019	15.718	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	12	VAL	0	0.018	0.019	18.219	0.037	0.037	0.000	0.000	0.000	0.000
14	A	13	TYR	0	-0.022	-0.053	20.749	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	14	GLN	0	0.009	-0.010	23.996	0.029	0.029	0.000	0.000	0.000	0.000
16	A	15	SER	0	0.038	0.019	26.715	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	16	PRO	0	-0.045	-0.016	29.387	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	17	GLY	0	0.047	0.012	32.041	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	18	ASP	-1	-0.850	-0.902	31.041	0.063	0.063	0.000	0.000	0.000	0.000
20	A	19	ILE	0	0.028	0.036	27.639	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.017	-0.010	25.142	0.017	0.017	0.000	0.000	0.000	0.000
22	A	21	GLN	0	-0.036	-0.019	19.648	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	22	TYR	0	-0.024	-0.025	18.485	0.028	0.028	0.000	0.000	0.000	0.000
24	A	23	THR	0	0.057	0.013	17.609	0.002	0.002	0.000	0.000	0.000	0.000
25	A	24	HIS	0	-0.012	0.043	16.183	0.048	0.048	0.000	0.000	0.000	0.000
26	A	25	GLU	-1	-0.822	-0.918	13.368	-0.215	-0.215	0.000	0.000	0.000	0.000
27	A	26	PHE	0	-0.026	-0.037	11.522	-0.043	-0.043	0.000	0.000	0.000	0.000
28	A	27	ASP	-1	-0.798	-0.875	10.601	-1.201	-1.201	0.000	0.000	0.000	0.000
29	A	28	GLY	0	-0.006	0.005	11.654	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.887	-0.928	12.505	-0.267	-0.267	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.763	-0.871	16.044	-0.160	-0.160	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.029	-0.015	16.094	0.006	0.006	0.000	0.000	0.000	0.000
33	A	32	PHE	0	-0.032	-0.028	19.656	0.024	0.024	0.000	0.000	0.000	0.000
34	A	33	TYR	0	0.054	0.040	20.728	0.001	0.001	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.039	-0.019	23.196	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.777	-0.864	25.529	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.010	-0.014	25.658	0.001	0.001	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.893	-0.922	29.630	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	38	LYS	1	0.801	0.856	33.192	0.031	0.031	0.000	0.000	0.000	0.000
40	A	39	LYS	1	0.900	0.963	30.744	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.897	0.934	30.169	0.049	0.049	0.000	0.000	0.000	0.000
42	A	41	THR	0	0.004	-0.004	24.172	0.010	0.010	0.000	0.000	0.000	0.000
43	A	42	VAL	0	-0.037	-0.009	26.130	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	43	TRP	0	0.018	-0.002	20.644	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.874	0.943	22.051	0.209	0.209	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.033	0.027	22.610	0.005	0.005	0.000	0.000	0.000	0.000
47	A	46	PRO	0	0.012	-0.004	25.593	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	47	GLU	-1	-0.879	-0.937	26.143	-0.197	-0.197	0.000	0.000	0.000	0.000
49	A	48	PHE	0	0.010	-0.009	20.461	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	49	GLY	0	0.024	0.011	24.810	0.003	0.003	0.000	0.000	0.000	0.000
51	A	50	GLN	0	-0.097	-0.054	26.763	0.020	0.020	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.059	-0.027	25.293	0.005	0.005	0.000	0.000	0.000	0.000
53	A	52	ILE	0	-0.056	-0.015	20.449	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	53	LEU	0	0.003	0.002	24.138	0.006	0.006	0.000	0.000	0.000	0.000
55	A	54	PHE	0	0.023	0.003	19.704	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.870	-0.924	23.516	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	56	PRO	0	-0.012	-0.008	24.955	0.008	0.008	0.000	0.000	0.000	0.000
58	A	57	GLN	0	-0.021	-0.023	25.083	0.001	0.001	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.034	0.029	22.876	0.013	0.013	0.000	0.000	0.000	0.000
60	A	59	GLY	0	0.062	0.025	22.271	0.014	0.014	0.000	0.000	0.000	0.000
61	A	60	LEU	0	-0.049	-0.029	23.274	0.018	0.018	0.000	0.000	0.000	0.000
62	A	61	GLN	0	-0.015	-0.002	24.399	0.003	0.003	0.000	0.000	0.000	0.000
63	A	62	ASN	0	0.009	0.010	18.039	0.015	0.015	0.000	0.000	0.000	0.000
64	A	63	ILE	0	0.011	0.009	22.408	0.022	0.022	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.061	-0.027	24.736	0.011	0.011	0.000	0.000	0.000	0.000
66	A	65	ALA	0	-0.008	-0.004	22.776	0.009	0.009	0.000	0.000	0.000	0.000
67	A	66	GLU	-1	-0.823	-0.913	19.879	0.239	0.239	0.000	0.000	0.000	0.000
68	A	67	LYS	1	0.782	0.906	23.427	-0.058	-0.058	0.000	0.000	0.000	0.000
69	A	68	HIS	0	-0.041	-0.016	25.869	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	69	ASN	0	-0.026	-0.036	21.406	0.004	0.004	0.000	0.000	0.000	0.000
71	A	70	LEU	0	0.038	0.031	24.080	0.015	0.015	0.000	0.000	0.000	0.000
72	A	71	GLY	0	0.016	0.027	25.324	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.018	-0.006	26.307	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	73	LEU	0	0.016	-0.013	21.384	0.004	0.004	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.011	0.003	25.156	0.006	0.006	0.000	0.000	0.000	0.000
76	A	75	LYS	1	0.852	0.923	27.885	-0.139	-0.139	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.928	0.966	22.156	-0.282	-0.282	0.000	0.000	0.000	0.000
78	A	77	SER	0	0.020	0.009	24.771	0.020	0.020	0.000	0.000	0.000	0.000
79	A	78	ASN	0	-0.060	-0.026	26.683	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	79	PHE	0	-0.027	-0.030	29.936	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	80	THR	0	-0.013	0.000	26.076	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	81	PRO	0	-0.032	-0.002	27.124	0.008	0.008	0.000	0.000	0.000	0.000
83	A	82	ALA	0	0.010	0.001	24.930	0.017	0.017	0.000	0.000	0.000	0.000
84	A	83	THR	0	-0.023	-0.017	24.590	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	84	ASN	0	-0.048	-0.042	24.677	0.013	0.013	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.840	-0.909	20.942	0.177	0.177	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.009	0.013	24.326	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	87	PRO	0	-0.025	0.000	23.418	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	88	GLN	0	-0.017	-0.008	19.571	0.012	0.012	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.013	-0.008	23.989	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	90	THR	0	-0.033	-0.018	24.114	0.004	0.004	0.000	0.000	0.000	0.000
92	A	91	VAL	0	-0.006	-0.008	26.246	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	92	PHE	0	-0.022	-0.009	23.418	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	93	PRO	0	0.028	0.021	28.631	0.001	0.001	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.950	0.971	27.351	0.182	0.182	0.000	0.000	0.000	0.000
96	A	95	SER	0	-0.012	-0.025	28.436	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	96	PRO	0	0.003	0.008	31.094	0.008	0.008	0.000	0.000	0.000	0.000
98	A	97	VAL	0	0.026	0.009	33.593	0.002	0.002	0.000	0.000	0.000	0.000
99	A	98	LEU	0	-0.025	-0.005	36.176	0.005	0.005	0.000	0.000	0.000	0.000
100	A	99	LEU	0	0.021	0.016	39.423	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	100	GLY	0	-0.013	0.000	42.314	0.000	0.000	0.000	0.000	0.000	0.000
102	A	101	GLN	0	-0.043	-0.028	37.820	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	102	PRO	0	-0.035	-0.027	38.518	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	ASN	0	-0.001	0.021	32.891	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.041	-0.040	30.616	0.001	0.001	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.002	0.030	30.961	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.007	-0.007	25.033	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	107	CYS	0	-0.052	-0.018	27.300	0.009	0.009	0.000	0.000	0.000	0.000
109	A	108	PHE	0	-0.008	0.012	17.847	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	109	VAL	0	0.006	-0.013	22.819	0.013	0.013	0.000	0.000	0.000	0.000
111	A	110	ASP	-1	-0.811	-0.906	17.654	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	111	ASN	0	-0.066	-0.046	18.683	0.033	0.033	0.000	0.000	0.000	0.000
113	A	112	ILE	0	-0.019	-0.001	19.849	0.011	0.011	0.000	0.000	0.000	0.000
114	A	113	PHE	0	0.023	0.011	19.669	0.020	0.020	0.000	0.000	0.000	0.000
115	A	114	PRO	0	0.047	0.029	22.263	0.001	0.001	0.000	0.000	0.000	0.000
116	A	115	PRO	0	-0.013	0.008	21.247	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	116	VAL	0	-0.043	-0.015	23.518	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	117	ILE	0	-0.021	-0.011	25.572	0.005	0.005	0.000	0.000	0.000	0.000
119	A	118	ASN	0	-0.060	-0.028	28.450	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	119	ILE	0	0.029	0.016	26.079	0.003	0.003	0.000	0.000	0.000	0.000
121	A	120	THR	0	-0.042	-0.013	30.732	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	121	TRP	0	0.061	0.028	30.008	0.001	0.001	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.077	-0.041	35.582	0.004	0.004	0.000	0.000	0.000	0.000
124	A	123	ARG	1	0.870	0.928	38.327	0.054	0.054	0.000	0.000	0.000	0.000
125	A	124	ASN	0	-0.060	-0.051	40.918	0.003	0.003	0.000	0.000	0.000	0.000
126	A	125	SER	0	-0.026	-0.022	41.399	0.003	0.003	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.877	0.945	42.629	0.036	0.036	0.000	0.000	0.000	0.000
128	A	127	SER	0	0.013	0.006	40.221	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	128	VAL	0	-0.033	-0.012	37.774	0.000	0.000	0.000	0.000	0.000	0.000
130	A	129	THR	0	-0.013	-0.003	38.092	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.855	-0.918	37.979	-0.061	-0.061	0.000	0.000	0.000	0.000
132	A	131	GLY	0	0.042	0.013	36.474	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.049	-0.012	32.203	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	133	TYR	0	-0.044	-0.019	24.838	0.002	0.002	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.805	-0.885	26.198	-0.048	-0.048	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.031	0.005	21.612	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	136	SER	0	-0.024	-0.037	20.757	0.027	0.027	0.000	0.000	0.000	0.000
138	A	137	PHE	0	-0.042	-0.021	20.337	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	138	LEU	0	0.035	0.032	16.260	0.014	0.014	0.000	0.000	0.000	0.000
140	A	139	VAL	0	-0.010	-0.009	11.726	0.045	0.045	0.000	0.000	0.000	0.000
141	A	140	ASN	0	-0.004	0.012	12.476	-0.141	-0.141	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.829	0.883	6.957	-0.405	-0.405	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.824	-0.886	9.723	0.584	0.584	0.000	0.000	0.000	0.000
144	A	143	HIS	0	-0.037	-0.020	11.168	-0.103	-0.103	0.000	0.000	0.000	0.000
145	A	144	SER	0	-0.010	0.007	14.777	-0.067	-0.067	0.000	0.000	0.000	0.000
146	A	145	PHE	0	-0.004	-0.024	15.914	0.008	0.008	0.000	0.000	0.000	0.000
147	A	146	HIS	0	0.002	-0.003	14.909	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.772	0.870	19.166	0.039	0.039	0.000	0.000	0.000	0.000
149	A	148	LEU	0	0.003	0.009	19.752	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	149	SER	0	0.019	-0.007	23.672	0.000	0.000	0.000	0.000	0.000	0.000
151	A	150	TYR	0	-0.010	-0.017	23.915	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	151	LEU	0	0.044	0.022	29.782	0.010	0.010	0.000	0.000	0.000	0.000
153	A	152	THR	0	-0.030	-0.006	33.494	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	153	PHE	0	-0.005	-0.010	33.972	0.006	0.006	0.000	0.000	0.000	0.000
155	A	154	ILE	0	0.006	0.002	37.959	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	155	PRO	0	-0.039	-0.003	37.379	0.005	0.005	0.000	0.000	0.000	0.000
157	A	156	SER	0	0.060	-0.006	40.067	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	ASP	-1	-0.870	-0.936	42.242	-0.061	-0.061	0.000	0.000	0.000	0.000
159	A	158	ASP	-1	-0.923	-0.920	44.174	-0.044	-0.044	0.000	0.000	0.000	0.000
160	A	159	ASP	-1	-0.847	-0.916	41.720	-0.055	-0.055	0.000	0.000	0.000	0.000
161	A	160	ILE	0	0.028	0.023	39.818	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	161	TYR	0	-0.038	-0.039	35.963	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	162	ASP	-1	-0.801	-0.902	35.704	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.844	0.902	32.919	0.009	0.009	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.030	0.014	27.723	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.817	-0.895	31.052	0.011	0.011	0.000	0.000	0.000	0.000
167	A	167	HIS	0	0.049	0.005	25.475	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	168	TRP	0	-0.020	-0.017	29.095	0.002	0.002	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.008	0.010	28.154	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.065	-0.022	28.971	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.924	-0.956	31.594	0.049	0.049	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.986	-0.993	34.804	0.015	0.015	0.000	0.000	0.000	0.000
173	A	173	PRO	0	-0.054	-0.044	34.354	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.051	0.043	30.011	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.008	0.004	32.594	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.807	0.902	28.955	0.023	0.023	0.000	0.000	0.000	0.000
177	A	177	HIS	0	0.012	0.006	32.570	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	TRP	0	0.018	0.007	32.592	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.027	-0.036	35.308	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.022	-0.020	37.314	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.057	0.042	39.134	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.901	-0.928	38.080	-0.055	-0.055	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.070	-0.039	39.046	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.044	-0.003	38.244	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.045	-0.026	36.631	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.855	0.950	39.217	0.026	0.026	0.000	0.000	0.000	0.000

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