FMO DATABASE

FMODB ID: 224VR

Calculation Name: 1F6F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F6F

Chain ID: A

ChEMBL ID:

UniProt ID: P16038

Base Structure: X-ray

Registration Date: 2023-03-13

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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2024323.94848
FMO2-HF: Nuclear repulsion	1948816.008482
FMO2-HF: Total energy	-75507.939998
FMO2-MP2: Total energy	-75727.437999

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:ALA)

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

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.
-0.544	0.977	0.002	-0.822	-0.701	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.002

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	HIS	0	0.014	0.006	3.532	-1.890	-0.369	0.002	-0.822	-0.701	0.001
4	A	4	PRO	0	0.012	-0.005	6.317	0.415	0.415	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.029	0.007	9.755	-0.101	-0.101	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.050	0.008	12.590	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.021	-0.011	9.830	0.009	0.009	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.954	1.006	8.921	0.404	0.404	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.043	-0.044	12.135	0.123	0.123	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.052	0.028	13.715	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.005	0.012	15.482	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.061	0.035	12.276	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.896	0.955	11.659	0.268	0.268	0.000	0.000	0.000	0.000
14	A	15	GLN	0	0.019	0.005	11.812	0.053	0.053	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.013	0.016	14.367	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.032	0.015	16.166	0.010	0.010	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.074	0.031	19.205	0.014	0.014	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.079	0.034	22.475	0.008	0.008	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.022	0.003	19.219	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.020	0.002	19.332	0.010	0.010	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.125	0.048	22.332	0.014	0.014	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.835	-0.881	23.347	-0.056	-0.056	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.924	0.977	16.378	0.094	0.094	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.055	0.034	24.253	0.009	0.009	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.013	-0.040	27.171	0.007	0.007	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.044	-0.036	26.135	0.007	0.007	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.031	0.013	25.908	0.006	0.006	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.019	0.016	28.842	0.004	0.004	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.005	0.005	31.758	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.052	-0.045	30.687	0.002	0.002	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.062	0.016	31.491	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.032	-0.023	34.504	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.830	0.925	35.387	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.056	0.033	34.024	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.038	0.022	38.186	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.038	0.029	40.766	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.849	-0.914	38.861	0.018	0.018	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.053	-0.016	39.669	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.007	0.009	44.059	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.027	-0.023	45.889	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.906	0.957	44.751	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.010	0.001	47.946	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.767	-0.902	49.821	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.976	-0.978	51.536	0.007	0.007	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.100	-0.050	50.181	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	TYR	0	-0.061	-0.013	51.025	0.000	0.000	0.000	0.000	0.000	0.000
47	A	57	VAL	0	0.004	-0.007	56.452	0.000	0.000	0.000	0.000	0.000	0.000
48	A	58	ILE	0	-0.027	-0.008	50.184	0.000	0.000	0.000	0.000	0.000	0.000
49	A	59	ASN	0	0.015	-0.002	52.527	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	60	CYS	0	-0.061	-0.012	46.246	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	61	HIS	0	0.052	0.029	43.359	0.000	0.000	0.000	0.000	0.000	0.000
52	A	62	THR	0	-0.033	-0.050	42.758	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	63	SER	0	-0.097	-0.049	45.721	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	64	SER	0	-0.003	-0.005	47.701	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	65	ILE	0	-0.013	-0.001	41.741	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	66	THR	0	0.000	-0.009	45.628	0.001	0.001	0.000	0.000	0.000	0.000
57	A	67	THR	0	-0.032	0.000	42.446	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	68	PRO	0	-0.002	0.022	42.753	0.001	0.001	0.000	0.000	0.000	0.000
59	A	69	ASN	0	-0.016	-0.016	44.709	0.000	0.000	0.000	0.000	0.000	0.000
60	A	70	SER	0	-0.013	-0.013	47.173	0.001	0.001	0.000	0.000	0.000	0.000
61	A	71	LYS	1	0.982	0.976	44.232	0.023	0.023	0.000	0.000	0.000	0.000
62	A	72	ALA	0	0.026	0.006	44.919	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	73	GLU	-1	-0.760	-0.860	46.006	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	74	ALA	0	0.017	0.016	41.954	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	75	ILE	0	-0.040	-0.028	41.059	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	76	ASN	0	0.021	0.012	41.571	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	77	THR	0	-0.039	-0.007	40.728	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.823	-0.922	38.438	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	79	ASP	-1	-0.801	-0.913	33.354	-0.067	-0.067	0.000	0.000	0.000	0.000
70	A	80	LYS	1	0.855	0.920	34.863	0.066	0.066	0.000	0.000	0.000	0.000
71	A	81	ILE	0	0.031	0.023	36.342	0.001	0.001	0.000	0.000	0.000	0.000
72	A	82	LEU	0	-0.033	-0.012	36.318	0.002	0.002	0.000	0.000	0.000	0.000
73	A	83	PHE	0	0.006	-0.007	29.677	0.001	0.001	0.000	0.000	0.000	0.000
74	A	84	LYS	1	0.847	0.921	34.452	0.054	0.054	0.000	0.000	0.000	0.000
75	A	85	LEU	0	0.002	0.027	36.978	0.003	0.003	0.000	0.000	0.000	0.000
76	A	86	VAL	0	-0.017	-0.012	33.166	0.003	0.003	0.000	0.000	0.000	0.000
77	A	87	ILE	0	-0.009	-0.001	31.371	0.003	0.003	0.000	0.000	0.000	0.000
78	A	88	SER	0	0.010	-0.009	34.575	0.004	0.004	0.000	0.000	0.000	0.000
79	A	89	LEU	0	-0.032	-0.001	38.065	0.003	0.003	0.000	0.000	0.000	0.000
80	A	90	LEU	0	-0.032	-0.023	31.991	0.003	0.003	0.000	0.000	0.000	0.000
81	A	91	HIS	0	0.015	-0.004	31.940	0.006	0.006	0.000	0.000	0.000	0.000
82	A	92	SER	0	-0.024	-0.024	36.617	0.002	0.002	0.000	0.000	0.000	0.000
83	A	93	TRP	0	-0.045	-0.035	38.409	0.003	0.003	0.000	0.000	0.000	0.000
84	A	94	ASP	-1	-0.800	-0.885	35.261	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	95	GLU	-1	-0.814	-0.901	37.851	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	96	PRO	0	0.029	0.007	41.109	0.002	0.002	0.000	0.000	0.000	0.000
87	A	97	LEU	0	-0.014	-0.003	37.568	0.002	0.002	0.000	0.000	0.000	0.000
88	A	98	HIS	0	0.021	0.010	39.397	0.003	0.003	0.000	0.000	0.000	0.000
89	A	99	HIS	0	-0.035	-0.006	40.737	0.003	0.003	0.000	0.000	0.000	0.000
90	A	100	ALA	0	-0.005	0.006	43.137	0.001	0.001	0.000	0.000	0.000	0.000
91	A	101	VAL	0	-0.035	-0.031	38.875	0.002	0.002	0.000	0.000	0.000	0.000
92	A	102	THR	0	-0.049	-0.030	42.164	0.002	0.002	0.000	0.000	0.000	0.000
93	A	103	GLU	-1	-0.797	-0.881	44.207	0.010	0.010	0.000	0.000	0.000	0.000
94	A	104	LEU	0	-0.056	-0.034	43.981	0.001	0.001	0.000	0.000	0.000	0.000
95	A	105	ALA	0	0.033	0.012	43.318	0.002	0.002	0.000	0.000	0.000	0.000
96	A	106	ASN	0	-0.108	-0.049	45.403	0.002	0.002	0.000	0.000	0.000	0.000
97	A	107	SER	0	0.038	0.026	48.187	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	108	LYS	1	0.898	0.950	49.140	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	109	GLY	0	0.042	0.028	48.978	0.001	0.001	0.000	0.000	0.000	0.000
100	A	110	THR	0	-0.060	-0.049	47.786	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	111	SER	0	0.044	0.037	44.229	0.000	0.000	0.000	0.000	0.000	0.000
102	A	112	PRO	0	0.024	0.023	45.657	0.002	0.002	0.000	0.000	0.000	0.000
103	A	113	ALA	0	-0.008	-0.035	42.277	0.000	0.000	0.000	0.000	0.000	0.000
104	A	114	LEU	0	0.015	0.007	41.654	0.000	0.000	0.000	0.000	0.000	0.000
105	A	115	LEU	0	0.031	0.032	40.632	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	116	THR	0	0.006	0.011	36.572	0.000	0.000	0.000	0.000	0.000	0.000
107	A	117	LYS	1	0.836	0.895	36.904	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	118	ALA	0	0.054	0.025	37.592	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	119	GLN	0	0.014	-0.004	35.562	0.000	0.000	0.000	0.000	0.000	0.000
110	A	120	GLU	-1	-0.793	-0.860	31.325	0.026	0.026	0.000	0.000	0.000	0.000
111	A	121	ILE	0	-0.024	-0.012	32.754	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	122	LYS	1	0.811	0.920	34.168	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	123	GLU	-1	-0.800	-0.889	29.958	0.005	0.005	0.000	0.000	0.000	0.000
114	A	124	LYS	1	0.840	0.888	27.730	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	125	ALA	0	-0.022	-0.002	29.863	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	126	LYS	1	0.841	0.896	29.751	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	127	VAL	0	-0.015	-0.005	24.449	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	128	LEU	0	-0.057	-0.018	26.247	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	129	VAL	0	0.018	0.004	28.321	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	130	ASP	-1	-0.915	-0.932	23.240	-0.064	-0.064	0.000	0.000	0.000	0.000
121	A	131	GLY	0	0.029	0.012	23.852	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	132	VAL	0	-0.025	-0.028	24.865	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.789	-0.885	27.831	-0.058	-0.058	0.000	0.000	0.000	0.000
124	A	134	VAL	0	-0.030	-0.012	21.113	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	135	ILE	0	-0.074	-0.044	24.472	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	136	GLN	0	0.004	-0.004	25.703	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	137	LYS	1	0.874	0.922	25.871	0.069	0.069	0.000	0.000	0.000	0.000
128	A	138	ARG	1	0.780	0.902	18.414	0.192	0.192	0.000	0.000	0.000	0.000
129	A	139	ILE	0	-0.033	-0.010	24.772	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	140	HIS	0	-0.022	-0.016	28.076	0.001	0.001	0.000	0.000	0.000	0.000
131	A	141	PRO	0	0.021	0.000	26.709	0.005	0.005	0.000	0.000	0.000	0.000
132	A	142	GLY	0	-0.009	-0.001	29.078	0.004	0.004	0.000	0.000	0.000	0.000
133	A	143	GLU	-1	-0.812	-0.887	31.718	-0.054	-0.054	0.000	0.000	0.000	0.000
134	A	144	LYS	1	0.919	0.964	32.485	0.055	0.055	0.000	0.000	0.000	0.000
135	A	145	ASN	0	-0.021	-0.014	32.000	0.001	0.001	0.000	0.000	0.000	0.000
136	A	146	GLU	-1	-0.874	-0.928	36.021	-0.036	-0.036	0.000	0.000	0.000	0.000
137	A	147	PRO	0	-0.019	-0.012	39.335	0.001	0.001	0.000	0.000	0.000	0.000
138	A	148	TYR	0	-0.021	-0.005	37.981	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	149	PRO	0	-0.023	0.003	42.424	0.001	0.001	0.000	0.000	0.000	0.000
140	A	150	VAL	0	0.053	0.016	43.767	0.000	0.000	0.000	0.000	0.000	0.000
141	A	151	TRP	0	-0.035	-0.033	45.916	0.000	0.000	0.000	0.000	0.000	0.000
142	A	152	SER	0	0.017	-0.001	48.057	0.001	0.001	0.000	0.000	0.000	0.000
143	A	153	GLU	-1	-0.743	-0.821	50.781	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	154	GLN	0	-0.011	0.005	45.567	0.002	0.002	0.000	0.000	0.000	0.000
145	A	155	SER	0	0.030	0.014	49.764	0.001	0.001	0.000	0.000	0.000	0.000
146	A	156	SER	0	-0.046	-0.042	51.882	0.001	0.001	0.000	0.000	0.000	0.000
147	A	157	LEU	0	-0.009	-0.010	46.997	0.001	0.001	0.000	0.000	0.000	0.000
148	A	158	THR	0	-0.012	-0.010	49.791	0.001	0.001	0.000	0.000	0.000	0.000
149	A	159	SER	0	-0.041	-0.008	52.451	0.000	0.000	0.000	0.000	0.000	0.000
150	A	160	GLN	0	0.018	-0.006	56.160	0.001	0.001	0.000	0.000	0.000	0.000
151	A	161	ASP	-1	-0.845	-0.909	58.866	0.003	0.003	0.000	0.000	0.000	0.000
152	A	162	GLU	-1	-0.806	-0.897	58.010	0.007	0.007	0.000	0.000	0.000	0.000
153	A	163	ASN	0	-0.022	-0.006	57.747	0.000	0.000	0.000	0.000	0.000	0.000
154	A	164	VAL	0	0.009	-0.008	57.058	0.000	0.000	0.000	0.000	0.000	0.000
155	A	165	ARG	1	0.887	0.949	51.850	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	166	ARG	1	0.805	0.876	53.480	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	167	VAL	0	0.001	-0.005	53.806	0.000	0.000	0.000	0.000	0.000	0.000
158	A	168	ALA	0	-0.002	0.011	51.750	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	169	PHE	0	0.028	0.001	46.471	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	170	TYR	0	-0.024	0.007	49.037	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	171	ARG	1	0.773	0.835	50.016	0.004	0.004	0.000	0.000	0.000	0.000
162	A	172	LEU	0	0.010	0.012	44.415	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	173	PHE	0	0.021	-0.002	43.593	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	174	HIS	0	-0.024	-0.025	45.095	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	176	LEU	0	0.042	0.034	39.222	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	177	HIS	0	0.008	0.012	41.309	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	178	ARG	1	0.950	0.974	42.328	0.008	0.008	0.000	0.000	0.000	0.000
168	A	179	ASP	-1	-0.732	-0.860	40.779	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	180	SER	0	-0.019	-0.021	37.963	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	181	SER	0	-0.021	-0.005	37.873	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	182	LYS	1	0.894	0.962	39.605	0.017	0.017	0.000	0.000	0.000	0.000
172	A	183	ILE	0	0.022	0.013	34.237	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	184	TYR	0	0.023	0.000	33.238	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	185	THR	0	-0.028	-0.028	35.310	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	186	TYR	0	0.004	-0.020	36.810	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	187	LEU	0	0.011	0.015	30.328	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	188	ARG	1	0.842	0.925	32.265	0.019	0.019	0.000	0.000	0.000	0.000
178	A	189	ILE	0	-0.018	-0.003	34.135	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	190	LEU	0	-0.005	0.003	31.862	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	191	LYS	1	0.857	0.933	27.601	0.045	0.045	0.000	0.000	0.000	0.000
181	A	197	CYS	0	-0.093	-0.045	29.597	0.001	0.001	0.000	0.000	0.000	0.000
182	A	193	ARG	1	0.814	0.917	33.552	0.049	0.049	0.000	0.000	0.000	0.000
183	A	194	LEU	0	-0.010	-0.004	29.922	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	195	THR	0	-0.122	-0.062	26.052	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	196	SER	0	0.021	0.006	27.039	0.004	0.004	0.000	0.000	0.000	0.000

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