FMO DATABASE

FMODB ID: 7GY1K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2010047.715661
FMO2-HF: Nuclear repulsion	1934540.219453
FMO2-HF: Total energy	-75507.496208
FMO2-MP2: Total energy	-75726.933586

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.
-0.762	0.829	-0.004	-0.885	-0.702	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 : 0.023 / 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	0.020	0.010	3.516	-1.872	-0.281	-0.004	-0.885	-0.702	0.001
4	A	4	PRO	0	0.005	-0.005	6.254	0.420	0.420	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.031	0.004	9.835	-0.121	-0.121	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.092	0.016	12.668	-0.026	-0.026	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.004	0.016	9.836	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.959	0.997	9.754	0.325	0.325	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.062	-0.059	12.591	0.107	0.107	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.042	0.013	14.357	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.006	0.011	14.991	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.059	0.031	13.041	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.910	0.964	11.684	0.233	0.233	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.017	0.002	11.916	0.029	0.029	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.003	0.009	14.567	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.049	0.018	16.054	0.009	0.009	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.063	0.025	19.041	0.016	0.016	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.064	0.033	22.486	0.008	0.008	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.005	-0.006	19.179	0.005	0.005	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.031	-0.015	19.209	0.016	0.016	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.107	0.040	22.193	0.014	0.014	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.853	-0.909	23.441	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.962	0.972	16.229	0.066	0.066	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.042	0.039	24.227	0.009	0.009	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.002	-0.023	27.023	0.006	0.006	0.000	0.000	0.000	0.000
26	A	27	THR	0	-0.033	-0.018	25.948	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.030	0.025	26.047	0.006	0.006	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.031	0.010	28.926	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.021	-0.017	31.827	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.056	-0.041	31.118	0.002	0.002	0.000	0.000	0.000	0.000
31	A	32	ASN	0	0.046	0.013	31.749	0.005	0.005	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.010	0.006	34.807	0.000	0.000	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.876	0.948	35.638	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.052	0.028	34.305	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.023	0.007	38.215	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.034	0.020	40.671	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.860	-0.922	39.004	0.026	0.026	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.078	-0.034	39.520	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	VAL	0	0.002	-0.002	44.134	0.000	0.000	0.000	0.000	0.000	0.000
40	A	41	ASN	0	-0.027	-0.017	45.863	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.932	0.969	45.084	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.025	-0.014	48.322	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.801	-0.914	50.058	0.007	0.007	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.991	-0.975	51.791	0.011	0.011	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.059	-0.048	50.961	0.003	0.003	0.000	0.000	0.000	0.000
46	A	47	TYR	0	-0.054	0.003	51.419	0.000	0.000	0.000	0.000	0.000	0.000
47	A	57	VAL	0	-0.015	-0.018	56.380	0.000	0.000	0.000	0.000	0.000	0.000
48	A	58	ILE	0	-0.010	0.001	50.328	0.000	0.000	0.000	0.000	0.000	0.000
49	A	59	ASN	0	0.006	-0.009	52.552	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	60	CYS	0	-0.113	-0.047	46.159	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	61	HIS	0	0.072	0.049	43.414	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	62	THR	0	-0.052	-0.045	42.802	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	63	SER	0	-0.082	-0.044	45.897	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	64	SER	0	0.007	0.008	47.971	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	65	ILE	0	0.002	0.012	41.862	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	66	THR	0	-0.006	-0.009	45.775	0.001	0.001	0.000	0.000	0.000	0.000
57	A	67	THR	0	-0.033	-0.019	43.027	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	68	PRO	0	-0.001	0.033	42.893	0.001	0.001	0.000	0.000	0.000	0.000
59	A	69	ASN	0	0.005	-0.005	44.957	0.000	0.000	0.000	0.000	0.000	0.000
60	A	70	SER	0	0.007	0.018	47.489	0.001	0.001	0.000	0.000	0.000	0.000
61	A	71	LYS	1	1.001	0.975	44.301	0.021	0.021	0.000	0.000	0.000	0.000
62	A	72	ALA	0	0.007	0.002	45.248	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	73	GLU	-1	-0.792	-0.903	46.352	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	74	ALA	0	0.004	0.010	42.131	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	75	ILE	0	-0.053	-0.037	41.209	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	76	ASN	0	0.019	0.004	41.672	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	77	THR	0	-0.040	0.003	40.547	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.825	-0.913	38.552	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	79	ASP	-1	-0.827	-0.939	33.295	-0.063	-0.063	0.000	0.000	0.000	0.000
70	A	80	LYS	1	0.868	0.929	34.661	0.063	0.063	0.000	0.000	0.000	0.000
71	A	81	ILE	0	0.025	0.009	36.348	0.002	0.002	0.000	0.000	0.000	0.000
72	A	82	LEU	0	-0.030	-0.005	36.289	0.003	0.003	0.000	0.000	0.000	0.000
73	A	83	PHE	0	0.024	0.000	29.631	0.002	0.002	0.000	0.000	0.000	0.000
74	A	84	LYS	1	0.845	0.928	34.323	0.049	0.049	0.000	0.000	0.000	0.000
75	A	85	LEU	0	0.022	0.019	36.719	0.003	0.003	0.000	0.000	0.000	0.000
76	A	86	VAL	0	-0.035	-0.018	33.100	0.003	0.003	0.000	0.000	0.000	0.000
77	A	87	ILE	0	-0.005	-0.004	31.201	0.003	0.003	0.000	0.000	0.000	0.000
78	A	88	SER	0	0.027	0.013	34.487	0.003	0.003	0.000	0.000	0.000	0.000
79	A	89	LEU	0	-0.032	0.004	37.932	0.003	0.003	0.000	0.000	0.000	0.000
80	A	90	LEU	0	-0.026	-0.020	32.027	0.003	0.003	0.000	0.000	0.000	0.000
81	A	91	HIS	0	0.003	0.004	31.882	0.006	0.006	0.000	0.000	0.000	0.000
82	A	92	SER	0	-0.026	-0.033	36.538	0.002	0.002	0.000	0.000	0.000	0.000
83	A	93	TRP	0	-0.046	-0.040	38.411	0.003	0.003	0.000	0.000	0.000	0.000
84	A	94	ASP	-1	-0.820	-0.892	35.322	0.008	0.008	0.000	0.000	0.000	0.000
85	A	95	GLU	-1	-0.815	-0.913	37.967	0.002	0.002	0.000	0.000	0.000	0.000
86	A	96	PRO	0	0.026	0.012	41.263	0.002	0.002	0.000	0.000	0.000	0.000
87	A	97	LEU	0	-0.020	-0.012	37.769	0.002	0.002	0.000	0.000	0.000	0.000
88	A	98	HIS	0	0.022	0.012	39.568	0.003	0.003	0.000	0.000	0.000	0.000
89	A	99	HIS	0	-0.036	-0.012	40.893	0.003	0.003	0.000	0.000	0.000	0.000
90	A	100	ALA	0	-0.019	0.000	43.343	0.001	0.001	0.000	0.000	0.000	0.000
91	A	101	VAL	0	-0.017	-0.022	39.255	0.002	0.002	0.000	0.000	0.000	0.000
92	A	102	THR	0	-0.034	-0.017	42.577	0.002	0.002	0.000	0.000	0.000	0.000
93	A	103	GLU	-1	-0.801	-0.880	44.639	0.014	0.014	0.000	0.000	0.000	0.000
94	A	104	LEU	0	-0.077	-0.050	44.348	0.001	0.001	0.000	0.000	0.000	0.000
95	A	105	ALA	0	0.026	0.018	43.459	0.002	0.002	0.000	0.000	0.000	0.000
96	A	106	ASN	0	-0.080	-0.017	45.394	0.001	0.001	0.000	0.000	0.000	0.000
97	A	107	SER	0	0.055	0.017	47.762	0.000	0.000	0.000	0.000	0.000	0.000
98	A	108	LYS	1	0.896	0.954	49.622	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	109	GLY	0	0.052	0.032	49.526	0.001	0.001	0.000	0.000	0.000	0.000
100	A	110	THR	0	-0.069	-0.055	47.622	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	111	SER	0	0.057	0.045	44.626	0.000	0.000	0.000	0.000	0.000	0.000
102	A	112	PRO	0	0.002	-0.001	46.059	0.002	0.002	0.000	0.000	0.000	0.000
103	A	113	ALA	0	-0.002	-0.010	42.891	0.002	0.002	0.000	0.000	0.000	0.000
104	A	114	LEU	0	0.002	-0.004	42.071	0.001	0.001	0.000	0.000	0.000	0.000
105	A	115	LEU	0	0.048	0.028	41.134	0.000	0.000	0.000	0.000	0.000	0.000
106	A	116	THR	0	-0.001	0.011	37.256	0.001	0.001	0.000	0.000	0.000	0.000
107	A	117	LYS	1	0.838	0.904	37.422	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	118	ALA	0	0.033	0.013	37.640	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	119	GLN	0	0.015	0.001	35.904	0.000	0.000	0.000	0.000	0.000	0.000
110	A	120	GLU	-1	-0.754	-0.841	31.271	0.043	0.043	0.000	0.000	0.000	0.000
111	A	121	ILE	0	-0.028	-0.013	32.976	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	122	LYS	1	0.811	0.914	34.221	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	123	GLU	-1	-0.805	-0.889	30.050	0.023	0.023	0.000	0.000	0.000	0.000
114	A	124	LYS	1	0.825	0.888	28.305	-0.045	-0.045	0.000	0.000	0.000	0.000
115	A	125	ALA	0	-0.015	0.003	29.932	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	126	LYS	1	0.856	0.905	29.559	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	127	VAL	0	-0.029	-0.003	24.475	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	128	LEU	0	-0.041	-0.027	26.230	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	129	VAL	0	0.009	-0.002	28.137	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	130	ASP	-1	-0.910	-0.931	23.081	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	131	GLY	0	-0.001	-0.002	23.885	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	132	VAL	0	-0.046	-0.044	24.893	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.793	-0.889	27.259	-0.049	-0.049	0.000	0.000	0.000	0.000
124	A	134	VAL	0	-0.029	-0.009	20.822	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	135	ILE	0	-0.065	-0.039	24.100	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	136	GLN	0	0.024	0.002	25.445	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	137	LYS	1	0.862	0.921	25.514	0.060	0.060	0.000	0.000	0.000	0.000
128	A	138	ARG	1	0.802	0.922	18.562	0.180	0.180	0.000	0.000	0.000	0.000
129	A	139	ILE	0	-0.033	-0.021	24.752	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	140	HIS	0	-0.029	-0.014	27.862	0.000	0.000	0.000	0.000	0.000	0.000
131	A	141	PRO	0	-0.001	0.000	26.799	0.005	0.005	0.000	0.000	0.000	0.000
132	A	142	GLY	0	-0.020	-0.006	29.007	0.004	0.004	0.000	0.000	0.000	0.000
133	A	143	GLU	-1	-0.773	-0.851	31.340	-0.051	-0.051	0.000	0.000	0.000	0.000
134	A	144	LYS	1	0.926	0.954	32.577	0.051	0.051	0.000	0.000	0.000	0.000
135	A	145	ASN	0	-0.006	-0.017	32.109	0.001	0.001	0.000	0.000	0.000	0.000
136	A	146	GLU	-1	-0.878	-0.933	36.103	-0.032	-0.032	0.000	0.000	0.000	0.000
137	A	147	PRO	0	-0.037	-0.015	39.329	0.001	0.001	0.000	0.000	0.000	0.000
138	A	148	TYR	0	-0.006	0.003	37.746	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	149	PRO	0	-0.015	-0.005	42.006	0.001	0.001	0.000	0.000	0.000	0.000
140	A	150	VAL	0	0.058	0.021	43.815	0.001	0.001	0.000	0.000	0.000	0.000
141	A	151	TRP	0	-0.040	-0.027	46.138	0.000	0.000	0.000	0.000	0.000	0.000
142	A	152	SER	0	0.033	0.003	48.247	0.001	0.001	0.000	0.000	0.000	0.000
143	A	153	GLU	-1	-0.786	-0.856	50.886	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	154	GLN	0	0.005	0.005	45.688	0.002	0.002	0.000	0.000	0.000	0.000
145	A	155	SER	0	0.031	0.020	49.884	0.001	0.001	0.000	0.000	0.000	0.000
146	A	156	SER	0	-0.038	-0.034	51.981	0.001	0.001	0.000	0.000	0.000	0.000
147	A	157	LEU	0	-0.020	-0.014	47.197	0.001	0.001	0.000	0.000	0.000	0.000
148	A	158	THR	0	-0.039	-0.026	50.272	0.001	0.001	0.000	0.000	0.000	0.000
149	A	159	SER	0	-0.033	-0.001	52.800	0.000	0.000	0.000	0.000	0.000	0.000
150	A	160	GLN	0	0.024	0.001	56.460	0.001	0.001	0.000	0.000	0.000	0.000
151	A	161	ASP	-1	-0.902	-0.935	58.944	0.007	0.007	0.000	0.000	0.000	0.000
152	A	162	GLU	-1	-0.789	-0.895	58.546	0.011	0.011	0.000	0.000	0.000	0.000
153	A	163	ASN	0	0.014	0.003	58.194	0.001	0.001	0.000	0.000	0.000	0.000
154	A	164	VAL	0	-0.005	-0.013	57.611	0.000	0.000	0.000	0.000	0.000	0.000
155	A	165	ARG	1	0.870	0.935	51.870	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	166	ARG	1	0.813	0.883	53.729	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	167	VAL	0	0.008	-0.005	54.073	0.000	0.000	0.000	0.000	0.000	0.000
158	A	168	ALA	0	-0.004	0.016	51.966	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	169	PHE	0	0.022	-0.004	46.731	0.000	0.000	0.000	0.000	0.000	0.000
160	A	170	TYR	0	-0.010	0.016	49.272	0.000	0.000	0.000	0.000	0.000	0.000
161	A	171	ARG	1	0.813	0.862	50.197	0.000	0.000	0.000	0.000	0.000	0.000
162	A	172	LEU	0	0.010	0.012	44.622	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	173	PHE	0	0.025	-0.003	43.839	0.000	0.000	0.000	0.000	0.000	0.000
164	A	174	HIS	0	0.002	-0.001	45.353	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	176	LEU	0	0.057	0.045	39.496	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	177	HIS	0	-0.003	0.009	41.404	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	178	ARG	1	0.952	0.968	42.429	0.004	0.004	0.000	0.000	0.000	0.000
168	A	179	ASP	-1	-0.755	-0.876	40.675	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	180	SER	0	-0.033	-0.021	37.948	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	181	SER	0	0.001	0.002	37.802	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	182	LYS	1	0.894	0.946	39.668	0.012	0.012	0.000	0.000	0.000	0.000
172	A	183	ILE	0	0.021	0.018	34.326	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	184	TYR	0	0.031	0.012	33.342	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	185	THR	0	-0.023	-0.030	35.414	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	186	TYR	0	-0.003	-0.015	36.896	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	187	LEU	0	0.012	0.013	30.230	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	188	ARG	1	0.863	0.942	32.375	0.013	0.013	0.000	0.000	0.000	0.000
178	A	189	ILE	0	-0.017	-0.002	34.162	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	190	LEU	0	0.015	0.013	31.954	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	191	LYS	1	0.839	0.939	27.564	0.036	0.036	0.000	0.000	0.000	0.000
181	A	197	CYS	0	-0.102	-0.062	29.764	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	193	ARG	1	0.823	0.917	33.534	0.045	0.045	0.000	0.000	0.000	0.000
183	A	194	LEU	0	-0.010	-0.009	29.782	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	195	THR	0	-0.107	-0.051	25.966	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	196	SER	0	0.036	0.023	27.488	0.002	0.002	0.000	0.000	0.000	0.000

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