FMO DATABASE

FMODB ID: 7J8JK

Calculation Name: 3FFV-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FFV

Chain ID: A

ChEMBL ID:

UniProt ID: P0A8U0

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	180
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2006423.102916
FMO2-HF: Nuclear repulsion	1933758.661821
FMO2-HF: Total energy	-72664.441095
FMO2-MP2: Total energy	-72876.751035

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.
-0.581	0.933	-0.014	-0.573	-0.928	-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 : -0.069 / q_NPA : -0.050

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	-0.820	-0.912	3.823	1.842	3.356	-0.014	-0.573	-0.928	-0.001
4	A	4	LEU	0	0.027	-0.017	6.075	-0.529	-0.529	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.028	-0.007	9.237	-0.009	-0.009	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.022	0.003	7.531	-0.051	-0.051	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.064	-0.028	9.000	-0.454	-0.454	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.043	0.026	10.565	0.092	0.092	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.023	-0.002	12.558	0.050	0.050	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.953	0.983	9.542	1.670	1.670	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.845	-0.918	14.074	-0.697	-0.697	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.051	-0.029	16.157	0.065	0.065	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.025	-0.010	16.617	0.039	0.039	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.005	-0.004	17.555	0.032	0.032	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.876	0.940	18.843	0.361	0.361	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.008	-0.008	21.840	0.041	0.041	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.016	-0.022	21.565	0.021	0.021	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.899	-0.940	23.226	-0.382	-0.382	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.039	-0.017	25.463	0.026	0.026	0.000	0.000	0.000	0.000
20	A	20	TRP	0	0.060	0.021	26.997	0.016	0.016	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.032	0.001	27.605	0.019	0.019	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.978	-0.985	29.467	-0.188	-0.188	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.933	-0.963	31.486	-0.141	-0.141	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.062	-0.037	32.273	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.786	0.904	32.345	0.184	0.184	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.039	-0.031	30.680	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	TRP	0	0.017	0.005	21.708	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.008	-0.004	24.440	0.021	0.021	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.004	0.003	27.599	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.033	-0.019	28.423	0.015	0.015	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.848	-0.944	30.388	-0.146	-0.146	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.983	-0.984	30.251	-0.147	-0.147	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.027	-0.011	25.334	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.021	0.009	29.319	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.007	-0.005	32.020	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.051	-0.019	26.569	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.017	-0.012	26.795	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.021	-0.016	21.818	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.030	-0.013	19.542	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	CYS	0	-0.034	0.000	19.685	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.007	0.014	22.291	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.034	0.000	25.270	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.054	-0.045	27.592	0.017	0.017	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.004	-0.013	31.120	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.040	-0.010	33.422	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.922	-0.977	36.697	-0.132	-0.132	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.974	-0.976	37.216	-0.135	-0.135	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.064	0.036	33.251	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.038	-0.013	28.288	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.004	0.012	29.105	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	TRP	0	-0.019	-0.008	20.618	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.010	-0.006	21.448	0.012	0.012	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.009	0.000	16.688	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.017	-0.001	17.031	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.034	-0.032	12.669	-0.051	-0.051	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.026	0.037	11.137	0.097	0.097	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.084	-0.098	12.110	-0.103	-0.103	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.067	0.028	13.524	0.073	0.073	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.963	-0.999	11.668	-0.256	-0.256	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.056	-0.029	6.766	-0.171	-0.171	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.022	-0.015	8.706	0.054	0.054	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.054	0.024	11.315	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.022	0.001	12.181	0.087	0.087	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.054	-0.018	15.780	0.025	0.025	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.005	-0.004	18.281	0.015	0.015	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.832	-0.914	15.511	0.233	0.233	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.894	0.953	16.810	0.042	0.042	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.060	-0.019	21.132	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.052	-0.033	22.757	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.923	-0.961	22.444	0.177	0.177	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.074	-0.036	20.090	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.010	0.017	16.070	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.046	-0.036	15.220	0.011	0.011	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.013	-0.028	14.477	0.093	0.093	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.031	0.006	9.685	-0.080	-0.080	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.030	0.012	10.670	-0.117	-0.117	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.035	0.027	12.431	-0.130	-0.130	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.014	0.012	10.178	-0.159	-0.159	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.017	0.007	7.802	-0.092	-0.092	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.037	-0.007	9.796	-0.168	-0.168	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.019	-0.019	13.097	-0.052	-0.052	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.028	-0.009	9.882	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.024	-0.020	8.978	-0.266	-0.266	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.112	-0.082	10.029	-0.254	-0.254	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.033	0.002	13.126	0.075	0.075	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.010	-0.035	16.653	-0.032	-0.032	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.057	0.021	19.209	0.028	0.028	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.889	-0.944	21.683	-0.241	-0.241	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.103	-0.044	18.631	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.078	0.060	24.245	0.021	0.021	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.001	-0.015	24.589	-0.017	-0.017	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.026	-0.017	26.714	0.028	0.028	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.013	0.012	24.203	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.032	-0.018	27.727	0.015	0.015	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.878	-0.948	30.859	-0.057	-0.057	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.116	-0.055	29.766	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.981	0.993	29.987	0.079	0.079	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.024	-0.010	24.500	0.012	0.012	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.062	0.041	25.926	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.087	-0.047	18.799	0.014	0.014	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.034	0.017	21.698	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.009	-0.012	16.216	-0.106	-0.106	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.020	-0.009	16.065	0.058	0.058	0.000	0.000	0.000	0.000
104	A	104	TRP	0	0.059	0.042	18.172	-0.069	-0.069	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.030	0.011	19.748	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.806	-0.857	17.784	-0.390	-0.390	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.936	-0.969	19.757	-0.181	-0.181	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.858	-0.940	21.984	-0.192	-0.192	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.010	0.008	14.663	0.017	0.017	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.880	0.945	19.591	0.167	0.167	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.911	0.948	21.966	0.193	0.193	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.008	0.014	18.954	0.025	0.025	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.021	-0.008	17.422	0.058	0.058	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.888	-0.940	21.189	-0.071	-0.071	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.011	0.001	24.703	0.029	0.029	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.009	0.004	19.212	0.021	0.021	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.005	0.007	22.716	0.025	0.025	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.006	-0.001	24.932	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	HIS	0	-0.037	-0.014	24.931	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.046	0.019	21.923	0.014	0.014	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.007	0.004	26.602	0.014	0.014	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.057	-0.022	29.554	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.044	0.006	26.821	0.012	0.012	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.976	1.012	29.341	-0.089	-0.089	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.918	0.959	31.046	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.030	-0.012	33.902	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.872	0.939	32.937	-0.069	-0.069	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.033	-0.015	31.201	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.011	0.000	28.291	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.019	0.026	24.075	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.055	-0.060	23.157	0.020	0.020	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.026	0.017	18.125	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.038	0.018	21.366	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.030	-0.015	18.607	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.035	0.013	21.263	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.026	0.028	24.368	0.017	0.017	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.044	-0.038	28.060	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.850	-0.919	31.158	-0.087	-0.087	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.962	-0.986	34.708	-0.037	-0.037	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.909	-0.959	34.374	-0.039	-0.039	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.034	-0.025	34.146	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.847	-0.901	31.970	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.017	0.011	27.160	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.005	0.008	23.520	0.018	0.018	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.011	-0.049	22.707	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.004	0.029	17.654	0.013	0.013	0.000	0.000	0.000	0.000
147	A	154	CYS	0	-0.069	-0.046	20.905	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.039	0.002	18.934	0.028	0.028	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.058	-0.008	20.487	0.034	0.034	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.029	-0.029	21.331	0.031	0.031	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.034	0.029	18.241	0.046	0.046	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.891	-0.925	19.049	0.129	0.129	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.005	0.007	20.227	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.945	0.992	26.072	0.006	0.006	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.851	-0.893	26.962	0.040	0.040	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.011	-0.002	30.606	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.043	0.008	29.466	0.012	0.012	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.012	-0.011	32.975	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.038	-0.016	34.380	0.006	0.006	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.848	0.894	33.575	-0.066	-0.066	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.890	0.965	33.199	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.886	0.933	28.060	-0.063	-0.063	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.015	-0.008	30.303	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	HIS	0	-0.045	-0.026	24.308	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.063	-0.020	25.633	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.046	0.020	22.046	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.022	-0.025	20.251	0.021	0.021	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.035	-0.009	16.487	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.045	0.020	14.100	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.048	0.026	13.543	-0.063	-0.063	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.869	-0.930	15.585	0.050	0.050	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.031	0.004	18.760	-0.032	-0.032	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.021	0.008	15.091	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.015	-0.020	15.541	-0.097	-0.097	0.000	0.000	0.000	0.000
175	A	176	GLN	0	-0.059	-0.019	19.431	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.056	0.000	20.986	0.006	0.006	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.934	0.977	23.507	0.094	0.094	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.012	0.001	24.232	0.011	0.011	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.069	-0.029	26.545	0.019	0.019	0.000	0.000	0.000	0.000
180	A	181	LEU	-1	-0.894	-0.939	29.116	-0.158	-0.158	0.000	0.000	0.000	0.000

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