FMO DATABASE

FMODB ID: J2L89

Calculation Name: 1D3U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1D3U

Chain ID: A

ChEMBL ID:

UniProt ID: P62001

Base Structure: X-ray

Registration Date: 2023-09-27

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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1738826.822265
FMO2-HF: Nuclear repulsion	1668239.113022
FMO2-HF: Total energy	-70587.709244
FMO2-MP2: Total energy	-70792.97835

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:MET)

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

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.
-0.502	0.758	-0.009	-0.468	-0.784	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.031

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	3	ASP	-1	-0.775	-0.843	3.879	-2.815	-1.702	-0.007	-0.440	-0.666	0.001
4	A	4	MET	0	-0.013	-0.017	4.275	0.904	1.018	-0.001	-0.009	-0.104	0.000
5	A	5	SER	0	-0.076	-0.067	8.202	0.351	0.351	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.855	0.915	10.781	1.255	1.255	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.009	0.011	10.582	0.110	0.110	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.819	0.907	13.384	0.321	0.321	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.005	-0.003	16.394	0.031	0.031	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.920	0.957	18.816	0.122	0.122	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.047	0.021	22.513	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.859	-0.909	24.656	-0.089	-0.089	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.049	0.017	27.410	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.027	0.011	27.759	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.001	0.000	29.821	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.001	0.001	31.537	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.031	0.030	34.054	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	-0.017	36.922	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.796	-0.884	39.722	0.023	0.023	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.031	0.011	42.744	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.049	-0.031	42.421	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.003	-0.020	47.682	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	GLN	0	0.000	0.013	50.275	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.057	-0.031	48.778	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.856	-0.922	52.896	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.003	-0.011	50.104	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.785	-0.883	53.816	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.876	0.949	56.933	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.040	-0.037	50.742	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.009	0.004	52.778	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.866	-0.923	53.647	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.101	-0.044	51.664	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	CYS	0	-0.093	-0.038	44.830	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.042	0.024	50.553	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.015	-0.009	47.191	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.010	-0.018	47.906	0.001	0.001	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.864	0.916	47.744	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.060	-0.062	49.427	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	ASN	0	0.029	0.002	51.401	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	PRO	0	-0.002	-0.003	51.911	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.961	-0.962	52.579	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.843	-0.889	48.686	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.025	-0.037	42.817	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.003	0.014	46.916	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.005	-0.016	47.202	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.042	-0.012	48.220	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.000	0.003	43.985	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	HIS	0	0.011	0.005	42.529	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.016	-0.006	42.174	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.826	-0.914	42.149	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.823	-0.899	41.872	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.072	-0.026	38.650	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.818	0.885	33.996	0.044	0.044	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.065	-0.022	36.352	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.052	0.037	38.368	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.045	-0.045	39.240	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.001	0.016	40.263	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.013	-0.004	43.219	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	PHE	0	0.044	0.022	42.477	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	SER	0	0.079	0.034	47.664	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.042	-0.017	46.489	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.040	0.024	48.065	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.799	0.891	42.879	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.009	-0.005	41.373	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.030	-0.012	36.771	0.004	0.004	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.008	0.007	36.539	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.011	-0.003	34.479	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.082	0.035	33.750	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.036	0.002	32.736	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.820	0.902	28.908	0.062	0.062	0.000	0.000	0.000	0.000
71	A	72	SER	0	0.008	-0.021	28.768	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.060	0.010	28.976	0.005	0.005	0.000	0.000	0.000	0.000
73	A	74	GLN	0	0.120	0.069	31.693	0.006	0.006	0.000	0.000	0.000	0.000
74	A	75	ASP	-1	-0.783	-0.865	33.837	-0.043	-0.043	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.020	0.002	32.861	0.003	0.003	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.906	-0.950	34.462	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.818	0.894	36.680	0.041	0.041	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.015	0.006	39.382	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.017	0.005	39.560	0.002	0.002	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.005	0.005	41.918	0.002	0.002	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.853	0.918	43.135	0.026	0.026	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.043	0.029	45.151	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.054	0.020	45.939	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	GLN	0	0.004	0.010	47.712	0.002	0.002	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.875	0.936	48.814	0.013	0.013	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.065	0.033	48.577	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.839	0.915	49.784	0.006	0.006	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.084	-0.050	53.737	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	ILE	0	0.019	0.023	55.278	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	GLY	0	-0.005	-0.004	57.294	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.025	0.003	52.086	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.937	0.950	53.688	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.015	0.019	48.641	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.937	0.971	49.898	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.898	0.953	44.913	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.033	0.021	43.751	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	98	PRO	0	-0.001	-0.013	42.004	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.060	-0.023	37.411	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.002	-0.014	34.918	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.836	-0.895	33.343	0.031	0.031	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.001	-0.012	28.166	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	GLN	0	-0.012	-0.013	29.954	0.014	0.014	0.000	0.000	0.000	0.000
103	A	104	ASN	0	0.013	0.009	27.321	0.017	0.017	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.041	0.011	24.469	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.001	0.014	24.656	0.008	0.008	0.000	0.000	0.000	0.000
106	A	107	PHE	0	0.040	0.006	21.158	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.032	-0.029	22.240	0.007	0.007	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.037	-0.001	18.914	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.850	-0.910	17.944	-0.255	-0.255	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.040	0.015	12.367	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.005	0.008	13.816	-0.095	-0.095	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.843	0.914	12.075	0.292	0.292	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.871	-0.924	16.439	-0.145	-0.145	0.000	0.000	0.000	0.000
114	A	115	PHE	0	-0.011	-0.023	13.355	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	116	ASN	0	0.036	0.025	18.670	0.027	0.027	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.032	0.008	19.865	0.016	0.016	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.793	-0.869	21.523	0.048	0.048	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.021	-0.022	17.436	0.020	0.020	0.000	0.000	0.000	0.000
119	A	120	VAL	0	-0.038	-0.013	16.248	0.031	0.031	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.009	-0.016	18.140	0.048	0.048	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.047	0.001	19.925	0.016	0.016	0.000	0.000	0.000	0.000
122	A	123	THR	0	0.000	-0.007	15.354	0.003	0.003	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.037	-0.001	14.904	0.077	0.077	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.028	0.019	15.389	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.059	-0.052	18.405	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.035	-0.015	20.084	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.739	-0.809	22.083	0.123	0.123	0.000	0.000	0.000	0.000
128	A	129	TYR	0	-0.050	-0.075	23.968	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.843	-0.919	26.022	0.052	0.052	0.000	0.000	0.000	0.000
130	A	131	PRO	0	0.023	0.017	28.261	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.933	-0.947	30.416	0.006	0.006	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.101	-0.055	32.719	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.052	-0.041	26.258	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	135	PRO	0	0.013	0.021	28.669	0.004	0.004	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.017	-0.021	24.655	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.009	0.002	20.057	0.012	0.012	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.006	-0.006	22.581	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	139	TYR	0	0.027	0.019	14.570	0.021	0.021	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.799	0.845	20.419	-0.138	-0.138	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.005	0.009	16.781	0.040	0.040	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.851	0.914	19.418	-0.294	-0.294	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.926	-0.946	19.317	0.224	0.224	0.000	0.000	0.000	0.000
143	A	144	PRO	0	0.023	0.015	16.761	0.041	0.041	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.954	0.975	19.874	-0.127	-0.127	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.061	-0.041	19.669	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.019	-0.011	21.677	0.021	0.021	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.020	-0.020	16.288	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	149	LEU	0	0.014	0.028	20.319	0.016	0.016	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.005	-0.006	16.788	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	151	PHE	0	0.032	0.015	20.489	0.012	0.012	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.072	0.034	20.943	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	153	SER	0	0.044	0.027	21.195	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.024	0.010	18.084	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.774	0.893	17.965	0.199	0.199	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.025	0.013	15.940	0.024	0.024	0.000	0.000	0.000	0.000
156	A	157	VAL	0	0.003	-0.003	20.112	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	158	CYS	0	-0.048	0.004	19.366	0.022	0.022	0.000	0.000	0.000	0.000
158	A	159	SER	0	0.002	-0.011	21.476	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.004	0.002	23.211	0.018	0.018	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.027	0.016	20.854	0.005	0.005	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.863	0.915	22.853	-0.074	-0.074	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.005	-0.029	21.447	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.801	-0.924	18.540	-0.106	-0.106	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.016	0.004	17.115	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.844	-0.899	16.403	0.104	0.104	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.023	0.007	17.014	0.033	0.033	0.000	0.000	0.000	0.000
167	A	168	TRP	0	-0.019	-0.027	12.406	0.007	0.007	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.782	-0.852	11.559	0.389	0.389	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.011	0.007	12.760	0.093	0.093	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.031	0.003	12.107	0.055	0.055	0.000	0.000	0.000	0.000
171	A	172	ARG	1	0.850	0.908	8.401	-0.099	-0.099	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.758	0.865	9.087	-0.461	-0.461	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.060	0.036	11.571	0.117	0.117	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.009	-0.001	8.189	0.041	0.041	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.829	0.897	6.399	-0.922	-0.922	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.863	-0.919	8.261	1.117	1.117	0.000	0.000	0.000	0.000
177	A	178	LEU	0	-0.040	-0.025	11.136	-0.057	-0.057	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.931	-0.958	4.400	0.341	0.374	-0.001	-0.019	-0.014	0.000
179	A	180	LYS	1	0.823	0.917	7.527	-1.166	-1.166	0.000	0.000	0.000	0.000
180	A	181	TYR	0	-0.005	0.009	7.050	-0.194	-0.194	0.000	0.000	0.000	0.000

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