FMO DATABASE

FMODB ID: MVN8Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1719681.200033
FMO2-HF: Nuclear repulsion	1648032.638443
FMO2-HF: Total energy	-71648.56159
FMO2-MP2: Total energy	-71857.660357

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.
-9.058	-8.711	18.67	-6.62	-12.393	0.011

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 : 0.075 / q_NPA : 0.025

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	-0.888	-0.939	3.250	0.264	2.203	0.017	-0.619	-1.336	0.003
4	A	5	ILE	0	0.015	0.004	1.648	-2.014	-5.184	11.349	-3.882	-4.295	0.009
5	A	6	ARG	1	0.935	0.960	3.196	-2.031	-0.761	0.013	-0.525	-0.758	0.001
6	A	7	LYS	1	0.995	1.001	4.918	-0.619	-0.481	-0.001	-0.013	-0.124	0.000
7	A	8	ASP	-1	-0.830	-0.911	6.724	0.747	0.747	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.025	0.007	6.906	-0.139	-0.139	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.927	-0.965	8.625	0.002	0.002	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.042	-0.026	10.919	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.697	0.790	8.946	-0.523	-0.523	0.000	0.000	0.000	0.000
12	A	13	MET	0	-0.011	0.016	10.696	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.855	-0.924	14.476	0.065	0.065	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.915	0.950	15.995	-0.228	-0.228	0.000	0.000	0.000	0.000
15	A	16	CYS	0	-0.042	-0.012	16.558	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.006	0.001	18.431	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.792	-0.883	20.696	0.051	0.051	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.030	0.007	21.949	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	20	PHE	0	0.018	0.008	23.301	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.831	0.880	24.438	-0.053	-0.053	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.034	-0.017	26.227	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.118	-0.081	26.576	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.049	0.028	29.042	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.032	-0.018	31.195	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.940	0.980	31.299	-0.052	-0.052	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.020	0.007	33.595	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.860	0.902	36.780	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.063	-0.066	38.370	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.027	-0.003	41.271	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.831	0.914	37.353	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.027	-0.019	42.250	0.002	0.002	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.009	-0.002	38.227	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.019	-0.004	39.156	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.054	-0.032	34.216	0.002	0.002	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.009	0.017	35.724	0.002	0.002	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.021	-0.021	37.857	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.781	-0.864	34.344	0.053	0.053	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.044	-0.026	35.683	0.004	0.004	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.022	0.012	36.349	0.001	0.001	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.017	-0.012	38.059	0.002	0.002	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.025	-0.026	41.026	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.934	-0.956	44.188	0.042	0.042	0.000	0.000	0.000	0.000
43	A	44	TYR	0	-0.023	-0.029	45.544	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.012	-0.013	46.793	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.031	0.025	47.960	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.014	-0.002	41.928	0.003	0.003	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.033	-0.010	39.991	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.011	0.001	40.342	0.004	0.004	0.000	0.000	0.000	0.000
49	A	50	PRO	0	0.005	0.003	36.969	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.081	0.038	39.420	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.810	0.887	34.987	-0.059	-0.059	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.036	-0.023	38.575	0.002	0.002	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.002	0.015	41.984	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.005	0.014	44.273	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.028	0.000	43.643	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.013	0.008	41.592	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.032	-0.017	42.538	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	VAL	0	0.002	-0.010	42.787	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.834	-0.871	45.719	0.018	0.018	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.765	-0.886	48.422	0.013	0.013	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.030	-0.022	46.169	0.001	0.001	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.918	0.966	46.127	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.024	-0.007	47.991	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.004	0.002	42.751	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.916	0.961	46.643	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.010	-0.006	45.334	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	ASN	0	-0.034	-0.014	47.777	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.011	-0.012	48.221	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.052	-0.038	44.337	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.773	-0.860	50.090	0.031	0.031	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.953	0.957	52.232	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.055	-0.046	54.491	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	MET	0	-0.001	-0.004	48.212	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.024	-0.010	50.614	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.048	0.014	51.796	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.015	-0.005	49.507	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.028	0.018	46.534	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.797	-0.895	47.606	0.024	0.024	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.935	0.964	49.830	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.027	-0.015	44.682	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.009	0.005	44.497	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.009	0.011	45.698	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.057	-0.022	46.149	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.072	-0.032	41.523	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.763	-0.864	42.494	0.025	0.025	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.017	0.017	44.854	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.053	-0.028	46.866	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.060	-0.029	44.134	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.029	-0.018	48.563	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.037	-0.014	50.220	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.001	0.000	52.124	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	SER	0	-0.004	-0.007	54.288	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.023	-0.001	55.851	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.009	-0.013	57.011	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.003	0.010	53.448	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.883	-0.923	52.256	0.024	0.024	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.016	0.002	49.535	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.835	0.884	50.208	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.002	-0.014	46.808	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.037	0.029	48.172	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.005	-0.011	43.447	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	PRO	0	-0.032	-0.018	46.951	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.019	-0.001	47.414	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.011	0.017	42.290	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	THR	0	0.036	0.015	46.940	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.775	-0.904	46.599	0.004	0.004	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.843	-0.923	45.768	0.005	0.005	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.949	0.979	41.751	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.897	0.949	42.191	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.828	0.932	40.709	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.855	-0.929	39.920	0.012	0.012	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.030	-0.024	38.568	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	THR	0	0.018	-0.002	36.244	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.836	0.906	35.116	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.002	-0.002	34.100	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.042	0.037	31.356	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.795	0.845	30.351	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.026	-0.005	29.664	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.855	-0.928	28.193	0.037	0.037	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.038	0.025	25.982	0.004	0.004	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.759	-0.850	24.182	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.032	-0.011	23.761	0.004	0.004	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.028	0.012	22.017	0.007	0.007	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.788	0.858	20.194	0.013	0.013	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.044	-0.028	19.136	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.008	0.003	18.299	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.030	0.011	15.220	0.014	0.014	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.876	0.930	14.103	0.018	0.018	0.000	0.000	0.000	0.000
129	A	130	ASN	0	-0.034	-0.016	13.769	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.000	0.014	10.884	0.021	0.021	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.046	0.017	9.686	0.017	0.017	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.906	0.944	9.362	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.695	-0.828	9.331	0.349	0.349	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.006	-0.001	5.589	0.118	0.118	0.000	0.000	0.000	0.000
135	A	136	ASN	0	0.027	-0.003	5.266	-0.386	-0.386	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.939	-0.963	7.597	-0.112	-0.112	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.763	0.897	5.601	-0.848	-0.848	0.000	0.000	0.000	0.000
138	A	139	VAL	0	-0.009	0.002	2.426	-1.230	-0.135	0.784	-0.473	-1.406	0.002
139	A	140	LYS	1	0.874	0.936	4.859	0.356	0.434	-0.001	-0.004	-0.073	0.000
140	A	141	ALA	0	-0.041	-0.025	8.095	0.011	0.011	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.029	0.011	2.394	-0.615	-0.237	1.456	-0.316	-1.518	-0.001
142	A	143	LEU	0	-0.027	0.001	6.457	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.863	0.930	8.168	0.170	0.170	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.852	-0.894	8.808	-0.091	-0.091	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.804	0.866	8.923	0.190	0.190	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.963	-0.965	4.772	-0.688	-0.605	-0.001	-0.001	-0.080	0.000
147	A	148	ILE	0	-0.058	-0.004	2.138	0.282	-1.646	5.050	-0.659	-2.463	-0.003
148	A	149	SER	0	0.042	0.012	5.789	0.307	0.307	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.848	-0.933	7.782	-0.407	-0.407	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.847	-0.912	9.502	-0.449	-0.449	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.808	-0.904	4.016	-1.144	-1.074	0.000	-0.017	-0.053	0.000
152	A	153	ASP	-1	-0.849	-0.939	5.124	-0.782	-0.728	-0.001	-0.004	-0.049	0.000
153	A	154	ARG	1	0.792	0.871	6.293	0.424	0.424	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.920	0.957	6.749	0.526	0.526	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.009	-0.005	3.777	-0.499	-0.159	0.005	-0.107	-0.238	0.000
156	A	157	GLN	0	-0.007	0.003	5.620	0.106	0.106	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.892	-0.930	8.849	-0.311	-0.311	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.857	-0.950	6.807	-0.469	-0.469	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.027	-0.006	6.243	0.098	0.098	0.000	0.000	0.000	0.000
160	A	161	GLN	0	-0.039	-0.026	8.892	0.107	0.107	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.880	0.940	10.970	0.394	0.394	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.021	-0.003	8.626	0.050	0.050	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.015	-0.011	12.423	0.065	0.065	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.865	-0.922	14.531	-0.102	-0.102	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.045	-0.024	15.706	0.020	0.020	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.003	-0.007	16.042	0.019	0.019	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.022	-0.010	17.886	0.014	0.014	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.949	0.977	20.123	0.059	0.059	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.899	0.955	18.736	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.023	-0.003	20.474	0.006	0.006	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.825	-0.910	24.008	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.037	-0.007	25.893	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.022	0.018	26.755	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.021	-0.008	28.040	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.016	-0.009	29.862	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.899	-0.943	31.384	0.006	0.006	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.809	0.908	32.520	-0.022	-0.022	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.789	-0.871	33.355	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.001	0.002	35.933	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.784	-0.860	37.367	0.019	0.019	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.038	-0.022	36.936	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	MET	0	-0.031	-0.025	40.139	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.018	0.008	41.869	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.050	-0.001	41.869	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:2:ILE)