FMO DATABASE

FMODB ID: 726NK

Calculation Name: 1ISE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ISE

Chain ID: A

ChEMBL ID:

UniProt ID: P0A805

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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1724044.287977
FMO2-HF: Nuclear repulsion	1652395.112371
FMO2-HF: Total energy	-71649.175606
FMO2-MP2: Total energy	-71858.246829

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:2:ILE)

Summations of interaction energy for fragment #1(A:2: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.
-9.939	-2.86	5.831	-3.534	-9.375	0.005

Interaction energy analysis for fragmet #1(A:2:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.085 / q_NPA : 0.029

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	4	ASP	-1	-0.884	-0.939	3.149	-0.726	1.029	0.018	-0.555	-1.217	0.001
4	A	5	ILE	0	0.003	0.005	2.363	-3.549	-1.486	1.788	-1.159	-2.693	0.009
5	A	6	ARG	1	0.826	0.904	3.637	-0.154	0.459	0.000	-0.234	-0.379	0.000
6	A	7	LYS	1	0.997	1.001	5.230	0.105	0.217	-0.001	-0.008	-0.102	0.000
7	A	8	ASP	-1	-0.831	-0.899	7.412	0.504	0.504	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.039	0.015	7.530	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.836	-0.911	9.150	-0.325	-0.325	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.036	-0.021	11.133	0.040	0.040	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.713	0.788	9.792	-0.233	-0.233	0.000	0.000	0.000	0.000
12	A	13	MET	0	-0.001	0.023	10.950	0.000	0.000	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.773	-0.863	14.912	-0.058	-0.058	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.896	0.943	16.766	-0.057	-0.057	0.000	0.000	0.000	0.000
15	A	16	CYS	0	-0.034	-0.011	17.110	0.010	0.010	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.015	0.013	18.854	0.000	0.000	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.805	-0.888	21.266	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.026	0.012	22.529	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	PHE	0	0.037	0.020	23.690	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.813	0.873	24.814	0.025	0.025	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.034	-0.022	26.762	0.002	0.002	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.100	-0.065	26.536	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.068	0.034	29.538	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.032	-0.014	31.607	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.807	0.900	31.559	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.037	-0.001	34.040	0.000	0.000	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.868	0.905	37.159	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.035	-0.045	38.971	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.012	0.001	41.881	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.858	0.916	37.652	0.011	0.011	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.012	-0.004	42.972	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.012	-0.005	38.767	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.023	0.001	39.371	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.030	-0.034	34.630	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.003	0.010	36.604	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.008	-0.014	38.622	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.798	-0.859	34.844	0.010	0.010	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.019	-0.012	36.330	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.024	0.005	37.029	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.014	-0.008	38.556	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.016	-0.018	41.622	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.940	-0.954	45.059	0.020	0.020	0.000	0.000	0.000	0.000
43	A	44	TYR	0	-0.019	-0.047	46.681	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.001	-0.001	47.826	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.032	0.023	48.688	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.024	-0.017	42.941	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.043	-0.020	41.093	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.011	0.003	41.258	0.002	0.002	0.000	0.000	0.000	0.000
49	A	50	PRO	0	-0.004	-0.009	37.629	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.060	0.027	40.173	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.823	0.891	35.819	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.034	-0.020	39.114	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.012	0.007	42.879	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.005	-0.002	45.027	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.009	0.024	44.136	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.019	-0.003	41.962	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.049	-0.032	43.220	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.001	-0.008	43.470	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.825	-0.871	46.430	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.776	-0.881	49.235	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.017	-0.009	46.595	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.879	0.955	46.419	0.007	0.007	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.025	-0.022	48.318	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.014	0.009	43.057	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.915	0.958	47.270	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.010	-0.001	45.936	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	ASN	0	-0.024	-0.022	48.016	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.010	-0.009	49.044	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.028	-0.021	45.055	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.760	-0.830	50.831	0.012	0.012	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.945	0.944	52.732	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.060	-0.048	54.885	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	MET	0	0.036	0.024	48.883	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.003	0.010	51.595	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.026	0.000	52.645	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.022	-0.003	50.528	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.027	0.006	47.096	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.782	-0.871	48.456	0.006	0.006	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.944	0.964	50.356	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.013	-0.003	45.578	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.013	0.007	45.276	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.012	0.010	46.416	0.000	0.000	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.056	-0.021	46.867	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.079	-0.040	42.180	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.767	-0.864	43.075	0.003	0.003	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.027	0.019	45.328	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.036	-0.014	47.578	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.055	-0.029	44.339	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.041	-0.025	48.797	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.038	-0.013	50.992	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.028	-0.019	52.749	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.058	-0.046	54.796	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.017	-0.005	56.070	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.015	-0.012	57.252	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.026	0.000	53.870	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.865	-0.915	52.716	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.010	-0.003	50.214	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.834	0.897	50.707	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.012	-0.011	46.944	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.028	0.023	48.682	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.015	-0.011	43.979	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	PRO	0	-0.048	-0.025	47.642	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.002	0.005	47.584	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.001	0.015	42.265	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	THR	0	0.043	0.013	46.900	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.786	-0.900	46.835	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.850	-0.907	45.988	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.923	0.950	42.224	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.851	0.929	42.368	0.010	0.010	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.860	0.925	40.911	0.008	0.008	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.862	-0.919	40.226	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.023	0.003	38.761	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	THR	0	0.013	-0.004	36.195	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.832	0.910	35.237	0.004	0.004	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.007	0.005	34.169	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.030	0.021	31.877	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.804	0.856	30.621	0.021	0.021	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.001	0.012	29.613	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.795	-0.904	28.540	0.004	0.004	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.032	0.022	26.338	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.771	-0.854	24.657	-0.042	-0.042	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.030	-0.013	24.090	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.040	0.021	22.249	0.003	0.003	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.802	0.867	20.432	0.039	0.039	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.042	-0.021	19.398	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.011	-0.002	18.667	0.003	0.003	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.018	0.004	15.525	0.005	0.005	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.860	0.902	14.530	0.034	0.034	0.000	0.000	0.000	0.000
129	A	130	ASN	0	-0.034	-0.017	14.283	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.021	0.006	11.210	0.029	0.029	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.043	0.014	10.089	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.904	0.958	9.716	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.720	-0.838	10.250	0.286	0.286	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.011	0.008	6.098	0.189	0.189	0.000	0.000	0.000	0.000
135	A	136	ASN	0	0.066	0.014	5.754	-0.072	-0.072	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.914	-0.959	7.493	0.094	0.094	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.766	0.885	6.348	-0.654	-0.654	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.025	-0.002	2.466	-0.493	0.131	1.098	-0.527	-1.194	0.000
139	A	140	LYS	1	0.816	0.882	4.883	0.091	0.148	-0.001	-0.002	-0.054	0.000
140	A	141	ALA	0	-0.051	-0.031	8.417	-0.061	-0.061	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.039	0.019	2.664	-0.515	0.085	0.324	-0.146	-0.779	0.000
142	A	143	LEU	0	-0.022	0.005	6.719	-0.171	-0.171	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.860	0.934	8.296	-0.154	-0.154	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.840	-0.889	9.044	0.203	0.203	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.801	0.862	9.150	-0.138	-0.138	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.948	-0.958	4.791	-0.042	0.025	-0.001	-0.001	-0.064	0.000
147	A	148	ILE	0	-0.058	-0.014	2.216	-1.460	-1.223	2.562	-0.541	-2.258	-0.003
148	A	149	SER	0	0.014	-0.007	5.592	0.219	0.219	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.837	-0.921	7.435	-0.302	-0.302	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.784	-0.874	9.263	-0.369	-0.369	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.791	-0.882	3.621	-0.881	-0.754	0.003	-0.032	-0.099	0.000
152	A	153	ASP	-1	-0.824	-0.907	4.778	-0.744	-0.657	-0.001	-0.007	-0.079	0.000
153	A	154	ARG	1	0.758	0.852	6.398	0.235	0.235	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.883	0.933	6.629	0.408	0.408	0.000	0.000	0.000	0.000
155	A	156	SER	0	0.011	0.008	3.381	-1.231	-0.505	0.043	-0.321	-0.448	-0.002
156	A	157	GLN	0	-0.037	-0.012	5.252	0.076	0.087	-0.001	-0.001	-0.009	0.000
157	A	158	ASP	-1	-0.881	-0.942	8.395	-0.334	-0.334	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.879	-0.950	6.690	-0.623	-0.623	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.016	0.001	5.964	0.096	0.096	0.000	0.000	0.000	0.000
160	A	161	GLN	0	-0.043	-0.011	8.703	0.128	0.128	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.893	0.940	10.310	0.490	0.490	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.028	-0.004	8.857	0.055	0.055	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.009	-0.023	12.148	0.072	0.072	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.873	-0.927	14.370	-0.144	-0.144	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.030	-0.015	15.945	0.028	0.028	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.010	-0.002	16.137	0.024	0.024	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.018	0.001	17.926	0.022	0.022	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.933	0.962	20.249	0.106	0.106	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.842	0.903	19.183	0.084	0.084	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.033	-0.006	20.825	0.009	0.009	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.849	-0.928	24.148	-0.049	-0.049	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.025	0.003	26.007	0.005	0.005	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.040	0.019	26.987	0.005	0.005	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.024	-0.010	28.313	0.005	0.005	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.010	-0.005	30.129	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.894	-0.943	31.220	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.801	0.894	32.830	0.011	0.011	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.765	-0.862	33.434	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.008	0.011	36.111	0.002	0.002	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.779	-0.843	37.445	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.045	-0.012	37.027	0.002	0.002	0.000	0.000	0.000	0.000
182	A	183	MET	0	-0.026	-0.024	39.858	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.018	0.001	41.568	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.059	-0.041	41.925	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:2:ILE)