FMO DATABASE

FMODB ID: GNL21

Calculation Name: 2NN6-G-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NN6

Chain ID: G

ChEMBL ID:

UniProt ID: Q9Y3B2

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	239
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2611906.440304
FMO2-HF: Nuclear repulsion	2521138.503874
FMO2-HF: Total energy	-90767.936431
FMO2-MP2: Total energy	-91031.685419

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(G:15:ACE )

Summations of interaction energy for fragment #1(G:15:ACE )

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.
1.537	2.301	-0.005	-0.389	-0.37	0

Interaction energy analysis for fragmet #1(G:15:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.001

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].
3	G	17	ARG	1	0.965	0.980	3.848	2.254	3.018	-0.005	-0.389	-0.370
4	G	18	ALA	0	0.020	0.004	7.266	0.091	0.091	0.000	0.000	0.000
5	G	19	ALA	0	0.083	0.044	10.738	0.078	0.078	0.000	0.000	0.000
6	G	20	ARG	1	0.965	0.964	14.313	0.159	0.159	0.000	0.000	0.000
7	G	21	THR	0	-0.019	-0.028	17.292	-0.006	-0.006	0.000	0.000	0.000
8	G	22	VAL	0	-0.068	0.017	11.813	0.000	0.000	0.000	0.000	0.000
9	G	23	LEU	0	0.076	-0.011	10.562	-0.003	-0.003	0.000	0.000	0.000
10	G	24	GLY	0	0.054	0.009	15.241	0.021	0.021	0.000	0.000	0.000
11	G	25	GLN	0	-0.094	-0.024	14.985	0.055	0.055	0.000	0.000	0.000
12	G	26	VAL	0	0.006	-0.022	16.040	0.017	0.017	0.000	0.000	0.000
13	G	27	VAL	0	-0.019	0.019	12.075	-0.025	-0.025	0.000	0.000	0.000
14	G	28	LEU	0	-0.032	-0.039	10.037	0.125	0.125	0.000	0.000	0.000
15	G	29	PRO	0	-0.048	-0.018	11.092	-0.040	-0.040	0.000	0.000	0.000
16	G	30	GLY	0	0.009	-0.001	8.603	0.050	0.050	0.000	0.000	0.000
17	G	31	GLU	-1	-0.886	-0.949	6.350	-1.458	-1.458	0.000	0.000	0.000
18	G	32	GLU	-1	-0.847	-0.920	5.483	0.196	0.196	0.000	0.000	0.000
19	G	33	LEU	0	-0.132	-0.100	8.011	-0.215	-0.215	0.000	0.000	0.000
20	G	34	LEU	0	-0.018	0.057	10.805	0.090	0.090	0.000	0.000	0.000
21	G	35	LEU	0	-0.058	-0.027	14.172	-0.033	-0.033	0.000	0.000	0.000
22	G	36	PRO	0	-0.012	0.019	17.425	0.014	0.014	0.000	0.000	0.000
23	G	37	GLU	-1	-0.844	-0.945	17.777	-0.164	-0.164	0.000	0.000	0.000
24	G	38	GLN	0	-0.047	-0.037	21.497	0.014	0.014	0.000	0.000	0.000
25	G	39	GLU	-1	-0.922	-0.938	22.896	-0.059	-0.059	0.000	0.000	0.000
26	G	40	ASP	-1	-0.926	-0.971	20.484	-0.142	-0.142	0.000	0.000	0.000
27	G	41	ALA	0	-0.017	-0.004	23.641	0.009	0.009	0.000	0.000	0.000
28	G	42	GLU	-1	-0.762	-0.859	18.129	-0.141	-0.141	0.000	0.000	0.000
29	G	43	GLY	0	-0.039	-0.027	20.158	0.013	0.013	0.000	0.000	0.000
30	G	44	PRO	0	-0.119	-0.064	20.526	0.010	0.010	0.000	0.000	0.000
31	G	45	GLY	0	-0.035	-0.032	17.580	0.012	0.012	0.000	0.000	0.000
32	G	46	GLY	0	0.001	0.009	15.008	-0.047	-0.047	0.000	0.000	0.000
33	G	47	ALA	0	0.033	-0.001	13.858	0.032	0.032	0.000	0.000	0.000
34	G	48	VAL	0	0.017	0.021	14.465	-0.038	-0.038	0.000	0.000	0.000
35	G	49	GLU	-1	-0.933	-0.975	12.540	-0.087	-0.087	0.000	0.000	0.000
36	G	50	ARG	1	0.797	1.011	13.075	0.051	0.051	0.000	0.000	0.000
37	G	51	NME	0	-0.044	-0.026	13.871	0.038	0.038	0.000	0.000	0.000
38	G	73	ACE	0	-0.007	-0.013	23.429	0.001	0.001	0.000	0.000	0.000
39	G	74	GLY	0	-0.033	-0.026	19.304	0.008	0.008	0.000	0.000	0.000
40	G	75	ASP	-1	-0.764	-0.961	17.183	-0.098	-0.098	0.000	0.000	0.000
41	G	76	ARG	1	0.839	0.853	9.438	0.062	0.062	0.000	0.000	0.000
42	G	77	LEU	0	0.095	0.026	12.292	0.017	0.017	0.000	0.000	0.000
43	G	78	LEU	0	0.032	0.027	8.981	-0.121	-0.121	0.000	0.000	0.000
44	G	79	VAL	0	-0.065	0.013	10.357	0.081	0.081	0.000	0.000	0.000
45	G	80	THR	0	0.029	0.009	11.452	0.002	0.002	0.000	0.000	0.000
46	G	81	LYS	1	0.925	0.947	14.106	0.142	0.142	0.000	0.000	0.000
47	G	82	CYS	0	0.012	0.003	14.736	-0.052	-0.052	0.000	0.000	0.000
48	G	83	GLY	0	0.039	0.012	16.206	0.042	0.042	0.000	0.000	0.000
49	G	84	ARG	1	0.899	0.960	16.731	0.158	0.158	0.000	0.000	0.000
50	G	85	LEU	0	0.041	0.073	17.061	0.019	0.019	0.000	0.000	0.000
51	G	86	ARG	1	0.776	0.896	18.853	0.202	0.202	0.000	0.000	0.000
52	G	87	HIS	1	0.886	0.936	21.446	0.148	0.148	0.000	0.000	0.000
53	G	88	LYS	1	0.969	1.001	23.589	0.113	0.113	0.000	0.000	0.000
54	G	89	GLU	-1	-0.911	-0.970	26.522	-0.121	-0.121	0.000	0.000	0.000
55	G	90	PRO	0	0.039	0.048	27.731	0.004	0.004	0.000	0.000	0.000
56	G	91	GLY	0	0.011	0.011	29.928	0.007	0.007	0.000	0.000	0.000
57	G	92	SER	0	-0.027	-0.041	31.591	0.001	0.001	0.000	0.000	0.000
58	G	93	GLY	0	0.030	0.028	33.567	0.002	0.002	0.000	0.000	0.000
59	G	94	SER	0	0.003	0.015	32.826	0.003	0.003	0.000	0.000	0.000
60	G	95	GLY	0	0.045	0.036	33.084	-0.003	-0.003	0.000	0.000	0.000
61	G	96	GLY	0	-0.024	-0.034	31.131	0.000	0.000	0.000	0.000	0.000
62	G	97	GLY	0	-0.053	-0.037	28.009	-0.002	-0.002	0.000	0.000	0.000
63	G	98	VAL	0	-0.004	0.014	22.707	0.001	0.001	0.000	0.000	0.000
64	G	99	TYR	0	0.020	0.022	19.398	-0.007	-0.007	0.000	0.000	0.000
65	G	100	TRP	0	0.003	-0.032	20.556	-0.003	-0.003	0.000	0.000	0.000
66	G	101	VAL	0	0.121	0.050	16.391	-0.014	-0.014	0.000	0.000	0.000
67	G	102	ASP	-1	-0.893	-0.901	19.582	-0.153	-0.153	0.000	0.000	0.000
68	G	103	SER	0	0.056	-0.003	20.210	-0.023	-0.023	0.000	0.000	0.000
69	G	104	GLN	0	-0.044	0.003	22.496	0.020	0.020	0.000	0.000	0.000
70	G	105	GLN	0	-0.036	-0.016	23.193	0.001	0.001	0.000	0.000	0.000
71	G	106	LYS	1	0.937	0.942	25.555	0.068	0.068	0.000	0.000	0.000
72	G	107	ARG	1	0.948	1.000	23.954	0.078	0.078	0.000	0.000	0.000
73	G	108	TYR	0	0.054	0.041	28.257	-0.007	-0.007	0.000	0.000	0.000
74	G	109	VAL	0	-0.056	-0.034	25.690	0.002	0.002	0.000	0.000	0.000
75	G	110	PRO	0	0.053	0.017	29.046	-0.003	-0.003	0.000	0.000	0.000
76	G	111	VAL	0	-0.048	-0.031	29.008	-0.005	-0.005	0.000	0.000	0.000
77	G	112	LYS	1	0.942	0.976	28.985	0.077	0.077	0.000	0.000	0.000
78	G	113	GLY	0	0.096	0.035	33.584	0.002	0.002	0.000	0.000	0.000
79	G	114	ASP	-1	-0.859	-0.929	32.736	-0.072	-0.072	0.000	0.000	0.000
80	G	115	HIS	0	0.006	0.020	36.076	0.005	0.005	0.000	0.000	0.000
81	G	116	VAL	0	-0.040	-0.013	35.879	-0.004	-0.004	0.000	0.000	0.000
82	G	117	ILE	0	-0.024	-0.017	38.815	0.002	0.002	0.000	0.000	0.000
83	G	118	GLY	0	-0.014	-0.034	40.325	-0.002	-0.002	0.000	0.000	0.000
84	G	119	ILE	0	0.033	0.031	40.461	0.001	0.001	0.000	0.000	0.000
85	G	120	VAL	0	0.018	0.016	43.008	-0.001	-0.001	0.000	0.000	0.000
86	G	121	THR	0	0.009	0.007	41.767	0.001	0.001	0.000	0.000	0.000
87	G	122	ALA	0	0.015	-0.008	44.156	0.002	0.002	0.000	0.000	0.000
88	G	123	LYS	1	0.889	0.957	46.156	0.015	0.015	0.000	0.000	0.000
89	G	124	SER	0	-0.074	-0.029	46.632	0.002	0.002	0.000	0.000	0.000
90	G	125	GLY	0	0.045	0.007	48.059	0.000	0.000	0.000	0.000	0.000
91	G	126	ASP	-1	-0.892	-0.972	49.574	-0.016	-0.016	0.000	0.000	0.000
92	G	127	ILE	0	0.028	0.013	43.722	-0.001	-0.001	0.000	0.000	0.000
93	G	128	PHE	0	0.006	-0.001	45.839	0.002	0.002	0.000	0.000	0.000
94	G	129	LYS	1	0.982	1.016	39.728	0.020	0.020	0.000	0.000	0.000
95	G	130	VAL	0	0.019	-0.001	40.701	0.002	0.002	0.000	0.000	0.000
96	G	131	ASP	-1	-0.832	-0.902	37.357	-0.040	-0.040	0.000	0.000	0.000
97	G	132	VAL	0	-0.053	-0.048	35.018	-0.001	-0.001	0.000	0.000	0.000
98	G	133	GLY	0	-0.060	-0.033	34.661	-0.004	-0.004	0.000	0.000	0.000
99	G	134	GLY	0	0.044	0.030	31.317	-0.006	-0.006	0.000	0.000	0.000
100	G	135	SER	0	-0.116	-0.080	28.537	-0.002	-0.002	0.000	0.000	0.000
101	G	136	GLU	-1	-0.879	-0.936	30.642	-0.041	-0.041	0.000	0.000	0.000
102	G	137	PRO	0	-0.063	-0.013	34.087	-0.002	-0.002	0.000	0.000	0.000
103	G	138	ALA	0	0.069	0.028	35.781	-0.002	-0.002	0.000	0.000	0.000
104	G	139	SER	0	0.017	-0.027	38.053	0.003	0.003	0.000	0.000	0.000
105	G	140	LEU	0	-0.018	0.023	41.391	-0.001	-0.001	0.000	0.000	0.000
106	G	141	SER	0	0.067	0.037	44.452	0.001	0.001	0.000	0.000	0.000
107	G	142	TYR	0	-0.083	-0.023	47.172	0.000	0.000	0.000	0.000	0.000
108	G	143	LEU	0	-0.008	-0.038	49.625	0.001	0.001	0.000	0.000	0.000
109	G	144	SER	0	0.001	-0.004	47.152	-0.001	-0.001	0.000	0.000	0.000
110	G	145	PHE	0	0.050	0.005	48.627	-0.001	-0.001	0.000	0.000	0.000
111	G	146	GLU	-1	-0.839	-0.886	52.185	-0.022	-0.022	0.000	0.000	0.000
112	G	147	GLY	0	0.013	0.013	54.397	0.001	0.001	0.000	0.000	0.000
113	G	148	ALA	0	-0.025	-0.009	55.551	0.000	0.000	0.000	0.000	0.000
114	G	149	THR	0	0.058	-0.015	57.242	0.000	0.000	0.000	0.000	0.000
115	G	150	LYS	1	0.895	0.968	58.442	0.013	0.013	0.000	0.000	0.000
116	G	151	ARG	1	0.942	0.971	57.057	0.016	0.016	0.000	0.000	0.000
117	G	152	ASN	0	0.039	-0.022	53.583	0.000	0.000	0.000	0.000	0.000
118	G	153	ARG	1	0.990	1.017	53.969	0.015	0.015	0.000	0.000	0.000
119	G	154	PRO	0	-0.043	-0.020	55.956	0.000	0.000	0.000	0.000	0.000
120	G	155	ASN	0	-0.056	0.013	55.503	0.000	0.000	0.000	0.000	0.000
121	G	156	VAL	0	0.111	0.028	50.468	-0.001	-0.001	0.000	0.000	0.000
122	G	157	GLN	0	-0.064	-0.023	51.334	0.001	0.001	0.000	0.000	0.000
123	G	158	VAL	0	0.086	0.057	48.371	-0.001	-0.001	0.000	0.000	0.000
124	G	159	GLY	0	-0.055	-0.014	47.632	0.000	0.000	0.000	0.000	0.000
125	G	160	ASP	-1	-0.898	-0.960	48.577	-0.024	-0.024	0.000	0.000	0.000
126	G	161	LEU	0	-0.002	-0.020	46.379	-0.002	-0.002	0.000	0.000	0.000
127	G	162	ILE	0	-0.002	-0.012	44.617	0.001	0.001	0.000	0.000	0.000
128	G	163	TYR	0	0.043	0.038	41.938	-0.002	-0.002	0.000	0.000	0.000
129	G	164	GLY	0	0.059	0.006	42.477	0.002	0.002	0.000	0.000	0.000
130	G	165	GLN	0	0.048	0.010	39.010	-0.002	-0.002	0.000	0.000	0.000
131	G	166	PHE	0	-0.043	0.011	33.890	0.003	0.003	0.000	0.000	0.000
132	G	167	VAL	0	-0.029	-0.001	37.165	-0.003	-0.003	0.000	0.000	0.000
133	G	168	VAL	0	-0.062	-0.012	35.424	-0.002	-0.002	0.000	0.000	0.000
134	G	169	ALA	0	0.097	0.068	31.728	0.002	0.002	0.000	0.000	0.000
135	G	170	ASN	0	-0.080	-0.040	29.368	-0.005	-0.005	0.000	0.000	0.000
136	G	171	LYS	1	0.941	0.956	22.888	0.093	0.093	0.000	0.000	0.000
137	G	172	ASP	-1	-0.892	-0.937	26.098	-0.037	-0.037	0.000	0.000	0.000
138	G	173	MET	0	-0.078	-0.013	28.493	0.006	0.006	0.000	0.000	0.000
139	G	174	GLU	-1	-0.922	-0.953	31.274	-0.031	-0.031	0.000	0.000	0.000
140	G	175	PRO	0	-0.008	-0.035	32.516	0.000	0.000	0.000	0.000	0.000
141	G	176	GLU	-1	-0.945	-0.974	35.174	-0.025	-0.025	0.000	0.000	0.000
142	G	177	MET	0	-0.055	-0.046	38.685	-0.002	-0.002	0.000	0.000	0.000
143	G	178	VAL	0	-0.069	-0.016	40.730	0.003	0.003	0.000	0.000	0.000
144	G	179	CYS	0	-0.012	-0.036	43.961	-0.001	-0.001	0.000	0.000	0.000
145	G	180	ILE	0	0.032	0.027	46.692	0.000	0.000	0.000	0.000	0.000
146	G	181	ASP	-1	-0.889	-0.943	46.544	-0.036	-0.036	0.000	0.000	0.000
147	G	182	SER	0	-0.080	-0.034	44.929	0.001	0.001	0.000	0.000	0.000
148	G	183	CYS	0	0.008	0.008	44.713	0.000	0.000	0.000	0.000	0.000
149	G	184	GLY	0	0.027	-0.005	47.035	0.001	0.001	0.000	0.000	0.000
150	G	185	ARG	1	0.835	0.905	48.023	0.026	0.026	0.000	0.000	0.000
151	G	186	ALA	0	0.039	0.050	50.993	0.001	0.001	0.000	0.000	0.000
152	G	187	ASN	0	-0.032	-0.065	50.671	0.000	0.000	0.000	0.000	0.000
153	G	188	GLY	0	0.046	0.041	48.212	0.000	0.000	0.000	0.000	0.000
154	G	189	MET	0	-0.093	-0.017	43.552	-0.001	-0.001	0.000	0.000	0.000
155	G	190	GLY	0	0.051	0.033	47.741	0.001	0.001	0.000	0.000	0.000
156	G	191	VAL	0	-0.059	-0.036	48.723	-0.001	-0.001	0.000	0.000	0.000
157	G	192	ILE	0	-0.038	-0.005	45.634	0.000	0.000	0.000	0.000	0.000
158	G	193	GLY	0	-0.008	-0.012	49.824	0.001	0.001	0.000	0.000	0.000
159	G	194	GLN	0	-0.037	-0.008	52.904	0.001	0.001	0.000	0.000	0.000
160	G	195	ASP	-1	-0.873	-0.937	54.636	-0.024	-0.024	0.000	0.000	0.000
161	G	196	GLY	0	0.028	-0.021	51.548	-0.001	-0.001	0.000	0.000	0.000
162	G	197	LEU	0	-0.036	-0.019	46.870	0.000	0.000	0.000	0.000	0.000
163	G	198	LEU	0	0.025	0.065	42.023	-0.001	-0.001	0.000	0.000	0.000
164	G	199	PHE	0	-0.020	0.001	42.442	0.000	0.000	0.000	0.000	0.000
165	G	200	LYS	1	0.947	0.953	35.697	0.049	0.049	0.000	0.000	0.000
166	G	201	VAL	0	0.059	0.069	36.523	0.000	0.000	0.000	0.000	0.000
167	G	202	THR	0	0.001	0.026	31.163	-0.003	-0.003	0.000	0.000	0.000
168	G	203	LEU	0	0.095	0.041	28.624	-0.001	-0.001	0.000	0.000	0.000
169	G	204	GLY	0	-0.032	-0.022	30.231	0.000	0.000	0.000	0.000	0.000
170	G	205	LEU	0	-0.011	-0.015	30.893	0.000	0.000	0.000	0.000	0.000
171	G	206	ILE	0	0.076	0.060	33.260	0.001	0.001	0.000	0.000	0.000
172	G	207	ARG	1	0.794	0.862	25.809	0.121	0.121	0.000	0.000	0.000
173	G	208	LYS	1	0.910	0.952	31.620	0.097	0.097	0.000	0.000	0.000
174	G	209	LEU	0	-0.078	-0.021	34.963	0.003	0.003	0.000	0.000	0.000
175	G	210	LEU	0	0.010	-0.008	36.702	0.004	0.004	0.000	0.000	0.000
176	G	211	ALA	0	-0.020	0.008	35.611	0.000	0.000	0.000	0.000	0.000
177	G	212	PRO	0	0.055	0.027	36.680	0.003	0.003	0.000	0.000	0.000
178	G	213	ASP	-1	-0.966	-0.981	36.393	-0.074	-0.074	0.000	0.000	0.000
179	G	214	CYS	0	-0.063	-0.001	38.654	0.000	0.000	0.000	0.000	0.000
180	G	215	GLU	-1	-0.885	-0.999	40.573	-0.046	-0.046	0.000	0.000	0.000
181	G	216	ILE	0	0.011	-0.023	40.465	0.003	0.003	0.000	0.000	0.000
182	G	217	ILE	0	0.086	0.033	41.433	0.003	0.003	0.000	0.000	0.000
183	G	218	GLN	0	0.088	0.066	44.020	0.003	0.003	0.000	0.000	0.000
184	G	219	GLH	0	-0.151	-0.033	45.963	0.003	0.003	0.000	0.000	0.000
185	G	220	VAL	0	-0.004	-0.029	46.223	0.002	0.002	0.000	0.000	0.000
186	G	221	GLY	0	-0.051	-0.013	48.881	0.002	0.002	0.000	0.000	0.000
187	G	222	LYS	1	0.691	0.858	50.714	0.040	0.040	0.000	0.000	0.000
188	G	223	LEU	0	0.034	0.005	51.820	0.001	0.001	0.000	0.000	0.000
189	G	224	TYR	0	-0.018	0.067	54.893	0.000	0.000	0.000	0.000	0.000
190	G	225	PRO	0	-0.068	-0.037	57.529	0.000	0.000	0.000	0.000	0.000
191	G	226	LEU	0	0.002	-0.032	50.430	0.000	0.000	0.000	0.000	0.000
192	G	227	GLU	-1	-0.888	-0.941	51.931	-0.027	-0.027	0.000	0.000	0.000
193	G	228	ILE	0	-0.014	-0.010	46.491	0.000	0.000	0.000	0.000	0.000
194	G	229	VAL	0	-0.010	0.004	43.824	0.000	0.000	0.000	0.000	0.000
195	G	230	PHE	0	0.001	-0.015	40.609	-0.001	-0.001	0.000	0.000	0.000
196	G	231	GLY	0	-0.001	-0.002	39.256	-0.001	-0.001	0.000	0.000	0.000
197	G	232	MET	0	0.071	0.027	32.596	-0.004	-0.004	0.000	0.000	0.000
198	G	233	ASN	0	-0.033	-0.005	34.014	-0.005	-0.005	0.000	0.000	0.000
199	G	234	GLY	0	-0.048	-0.099	35.097	0.001	0.001	0.000	0.000	0.000
200	G	235	ARG	1	0.809	0.901	36.522	0.049	0.049	0.000	0.000	0.000
201	G	236	ILE	0	0.043	0.014	39.961	0.000	0.000	0.000	0.000	0.000
202	G	237	TRP	0	-0.024	0.008	43.118	0.001	0.001	0.000	0.000	0.000
203	G	238	VAL	0	0.014	-0.014	46.426	0.000	0.000	0.000	0.000	0.000
204	G	239	LYS	1	0.967	0.986	49.179	0.027	0.027	0.000	0.000	0.000
205	G	240	ALA	0	0.018	0.016	52.924	0.000	0.000	0.000	0.000	0.000
206	G	241	LYS	1	0.994	0.995	55.255	0.023	0.023	0.000	0.000	0.000
207	G	242	THR	0	0.064	0.002	58.049	0.001	0.001	0.000	0.000	0.000
208	G	243	ILE	0	0.110	0.070	54.975	-0.001	-0.001	0.000	0.000	0.000
209	G	244	GLN	0	0.115	0.027	54.476	-0.002	-0.002	0.000	0.000	0.000
210	G	245	GLN	0	-0.019	0.040	54.136	0.000	0.000	0.000	0.000	0.000
211	G	246	THR	0	-0.008	-0.036	51.552	-0.002	-0.002	0.000	0.000	0.000
212	G	247	LEU	0	-0.022	-0.011	50.360	-0.002	-0.002	0.000	0.000	0.000
213	G	248	ILE	0	-0.044	-0.005	49.510	-0.002	-0.002	0.000	0.000	0.000
214	G	249	LEU	0	0.023	0.019	48.245	-0.002	-0.002	0.000	0.000	0.000
215	G	250	ALA	0	0.059	0.025	46.125	-0.002	-0.002	0.000	0.000	0.000
216	G	251	ASN	0	0.059	0.035	44.830	-0.001	-0.001	0.000	0.000	0.000
217	G	252	ILE	0	-0.076	-0.054	44.563	-0.002	-0.002	0.000	0.000	0.000
218	G	253	LEU	0	0.000	-0.102	42.861	-0.004	-0.004	0.000	0.000	0.000
219	G	254	GLU	-1	-0.979	-1.002	40.730	-0.046	-0.046	0.000	0.000	0.000
220	G	255	ALA	0	-0.039	-0.014	39.675	-0.003	-0.003	0.000	0.000	0.000
221	G	256	CYS	0	-0.165	0.011	39.984	-0.002	-0.002	0.000	0.000	0.000
222	G	257	GLU	-1	-0.881	-0.955	33.356	-0.087	-0.087	0.000	0.000	0.000
223	G	258	HIS	0	-0.017	-0.006	33.012	0.000	0.000	0.000	0.000	0.000
224	G	259	MET	0	0.046	0.036	38.062	0.005	0.005	0.000	0.000	0.000
225	G	260	THR	0	0.076	0.055	40.605	-0.004	-0.004	0.000	0.000	0.000
226	G	261	SER	0	0.037	0.013	39.880	0.001	0.001	0.000	0.000	0.000
227	G	262	ASP	-1	-0.791	-0.894	41.847	-0.045	-0.045	0.000	0.000	0.000
228	G	263	GLN	0	-0.047	-0.005	44.484	0.000	0.000	0.000	0.000	0.000
229	G	264	ARG	1	0.847	0.868	40.696	0.059	0.059	0.000	0.000	0.000
230	G	265	LYS	1	1.073	1.028	46.482	0.046	0.046	0.000	0.000	0.000
231	G	266	GLN	0	0.127	0.060	49.129	0.001	0.001	0.000	0.000	0.000
232	G	267	ILE	0	0.065	0.055	46.907	0.001	0.001	0.000	0.000	0.000
233	G	268	PHE	0	-0.016	-0.025	45.301	0.001	0.001	0.000	0.000	0.000
234	G	269	SER	0	-0.181	-0.089	50.837	0.001	0.001	0.000	0.000	0.000
235	G	270	ARG	1	0.754	0.908	52.994	0.033	0.033	0.000	0.000	0.000
236	G	271	LEU	0	0.099	0.042	50.692	0.001	0.001	0.000	0.000	0.000
237	G	272	ALA	0	-0.082	-0.060	54.147	0.001	0.001	0.000	0.000	0.000
238	G	273	GLH	0	-0.061	-0.035	55.845	0.001	0.001	0.000	0.000	0.000
239	G	274	SER	-1	-0.930	-0.924	58.016	-0.026	-0.026	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:15:ACE )