FMO DATABASE

FMODB ID: 8N2JY

Calculation Name: 2NN6-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NN6

Chain ID: E

ChEMBL ID:

UniProt ID: Q9Y3B2

Base Structure: X-ray

Registration Date: 2023-09-26

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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3622256.371505
FMO2-HF: Nuclear repulsion	3512019.509597
FMO2-HF: Total energy	-110236.861907
FMO2-MP2: Total energy	-110551.163219

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(E:5:THR)

Summations of interaction energy for fragment #1(E:5:THR)

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.
-6.847	-2.866	0.044	-2.216	-1.809	-0.005

Interaction energy analysis for fragmet #1(E:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.008

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	E	7	SER	0	-0.058	-0.034	3.600	-0.035	2.754	-0.021	-1.456	-1.312	0.002
4	E	8	GLU	-1	-0.899	-0.976	5.489	0.034	0.034	0.000	0.000	0.000	0.000
5	E	9	ALA	0	0.035	0.011	8.755	-0.172	-0.172	0.000	0.000	0.000	0.000
6	E	10	GLU	-1	-0.831	-0.882	3.125	-6.209	-5.017	0.065	-0.760	-0.497	-0.007
7	E	11	LYS	1	0.907	0.945	7.866	0.230	0.230	0.000	0.000	0.000	0.000
8	E	12	VAL	0	-0.046	-0.015	9.331	0.090	0.090	0.000	0.000	0.000	0.000
9	E	13	TYR	0	-0.029	-0.009	11.917	0.068	0.068	0.000	0.000	0.000	0.000
10	E	14	ILE	0	0.012	0.007	7.676	0.052	0.052	0.000	0.000	0.000	0.000
11	E	15	VAL	0	-0.014	-0.018	12.169	0.061	0.061	0.000	0.000	0.000	0.000
12	E	16	HIS	0	-0.068	-0.026	14.839	0.088	0.088	0.000	0.000	0.000	0.000
13	E	17	GLY	0	0.041	0.025	16.086	0.030	0.030	0.000	0.000	0.000	0.000
14	E	18	VAL	0	-0.009	-0.003	14.142	0.029	0.029	0.000	0.000	0.000	0.000
15	E	19	GLN	0	-0.018	-0.034	17.107	0.061	0.061	0.000	0.000	0.000	0.000
16	E	20	GLU	-1	-0.935	-0.949	19.861	-0.226	-0.226	0.000	0.000	0.000	0.000
17	E	21	ASP	-1	-0.849	-0.900	21.283	-0.267	-0.267	0.000	0.000	0.000	0.000
18	E	22	LEU	0	-0.012	0.000	18.435	0.026	0.026	0.000	0.000	0.000	0.000
19	E	23	ARG	1	0.735	0.849	14.685	0.559	0.559	0.000	0.000	0.000	0.000
20	E	24	VAL	0	0.010	-0.008	10.693	-0.086	-0.086	0.000	0.000	0.000	0.000
21	E	25	ASP	-1	-0.871	-0.906	14.056	-0.527	-0.527	0.000	0.000	0.000	0.000
22	E	26	GLY	0	-0.033	-0.012	15.799	0.042	0.042	0.000	0.000	0.000	0.000
23	E	27	ARG	1	0.768	0.862	14.700	0.591	0.591	0.000	0.000	0.000	0.000
24	E	28	GLY	0	0.037	0.019	19.385	-0.017	-0.017	0.000	0.000	0.000	0.000
25	E	29	CYS	0	-0.064	-0.040	19.734	-0.031	-0.031	0.000	0.000	0.000	0.000
26	E	30	GLU	-1	-0.762	-0.870	19.801	-0.295	-0.295	0.000	0.000	0.000	0.000
27	E	31	ASP	-1	-0.830	-0.892	20.280	-0.305	-0.305	0.000	0.000	0.000	0.000
28	E	32	TYR	0	-0.027	-0.038	19.691	-0.042	-0.042	0.000	0.000	0.000	0.000
29	E	33	ARG	1	0.763	0.851	14.079	0.588	0.588	0.000	0.000	0.000	0.000
30	E	34	CYS	0	-0.096	-0.064	20.553	0.021	0.021	0.000	0.000	0.000	0.000
31	E	35	VAL	0	0.017	0.009	21.454	-0.024	-0.024	0.000	0.000	0.000	0.000
32	E	36	GLU	-1	-0.872	-0.927	23.751	-0.208	-0.208	0.000	0.000	0.000	0.000
33	E	37	VAL	0	-0.029	-0.038	26.041	-0.011	-0.011	0.000	0.000	0.000	0.000
34	E	38	GLU	-1	-0.928	-0.937	28.348	-0.119	-0.119	0.000	0.000	0.000	0.000
35	E	39	THR	0	-0.016	-0.029	30.326	-0.002	-0.002	0.000	0.000	0.000	0.000
36	E	40	ASP	-1	-0.883	-0.960	32.888	-0.090	-0.090	0.000	0.000	0.000	0.000
37	E	41	VAL	0	-0.047	-0.017	29.617	0.006	0.006	0.000	0.000	0.000	0.000
38	E	42	VAL	0	0.009	0.005	30.540	0.004	0.004	0.000	0.000	0.000	0.000
39	E	43	SER	0	0.008	0.009	33.484	0.001	0.001	0.000	0.000	0.000	0.000
40	E	44	ASN	0	-0.102	-0.062	35.677	0.007	0.007	0.000	0.000	0.000	0.000
41	E	45	THR	0	-0.026	-0.002	34.529	0.003	0.003	0.000	0.000	0.000	0.000
42	E	46	SER	0	-0.037	-0.013	37.164	0.001	0.001	0.000	0.000	0.000	0.000
43	E	47	GLY	0	0.076	0.029	35.609	-0.003	-0.003	0.000	0.000	0.000	0.000
44	E	48	SER	0	-0.037	-0.033	31.983	-0.004	-0.004	0.000	0.000	0.000	0.000
45	E	49	ALA	0	-0.030	-0.014	28.908	0.001	0.001	0.000	0.000	0.000	0.000
46	E	50	ARG	1	0.851	0.911	22.349	0.162	0.162	0.000	0.000	0.000	0.000
47	E	51	VAL	0	-0.007	0.001	22.543	0.005	0.005	0.000	0.000	0.000	0.000
48	E	52	LYS	1	0.800	0.890	17.841	0.277	0.277	0.000	0.000	0.000	0.000
49	E	53	LEU	0	0.010	-0.007	17.838	0.008	0.008	0.000	0.000	0.000	0.000
50	E	54	GLY	0	0.020	0.013	16.463	-0.062	-0.062	0.000	0.000	0.000	0.000
51	E	55	HIS	0	-0.016	-0.019	12.832	-0.008	-0.008	0.000	0.000	0.000	0.000
52	E	56	THR	0	-0.028	-0.017	14.227	-0.018	-0.018	0.000	0.000	0.000	0.000
53	E	57	ASP	-1	-0.778	-0.870	16.221	-0.184	-0.184	0.000	0.000	0.000	0.000
54	E	58	ILE	0	-0.001	0.013	18.841	-0.005	-0.005	0.000	0.000	0.000	0.000
55	E	59	LEU	0	-0.009	-0.011	21.841	0.013	0.013	0.000	0.000	0.000	0.000
56	E	60	VAL	0	-0.006	-0.002	25.400	-0.006	-0.006	0.000	0.000	0.000	0.000
57	E	61	GLY	0	0.019	0.017	28.076	0.005	0.005	0.000	0.000	0.000	0.000
58	E	62	VAL	0	0.015	0.012	31.682	-0.001	-0.001	0.000	0.000	0.000	0.000
59	E	63	LYS	1	0.846	0.920	34.871	0.064	0.064	0.000	0.000	0.000	0.000
60	E	64	ALA	0	0.005	0.001	37.924	-0.002	-0.002	0.000	0.000	0.000	0.000
61	E	65	GLU	-1	-0.826	-0.899	40.787	-0.051	-0.051	0.000	0.000	0.000	0.000
62	E	66	MET	0	-0.005	0.013	43.069	-0.002	-0.002	0.000	0.000	0.000	0.000
63	E	67	GLY	0	0.029	0.026	45.894	0.001	0.001	0.000	0.000	0.000	0.000
64	E	68	THR	0	0.020	-0.007	47.167	-0.002	-0.002	0.000	0.000	0.000	0.000
65	E	69	PRO	0	-0.006	0.027	43.994	-0.001	-0.001	0.000	0.000	0.000	0.000
66	E	70	LYS	1	0.843	0.907	37.792	0.069	0.069	0.000	0.000	0.000	0.000
67	E	71	LEU	0	-0.020	0.006	44.756	0.002	0.002	0.000	0.000	0.000	0.000
68	E	72	GLU	-1	-0.907	-0.973	45.540	-0.044	-0.044	0.000	0.000	0.000	0.000
69	E	73	LYS	1	0.762	0.863	42.427	0.066	0.066	0.000	0.000	0.000	0.000
70	E	74	PRO	0	0.027	0.022	46.642	-0.001	-0.001	0.000	0.000	0.000	0.000
71	E	75	ASN	0	-0.044	-0.032	49.068	0.003	0.003	0.000	0.000	0.000	0.000
72	E	76	GLU	-1	-0.802	-0.888	43.971	-0.067	-0.067	0.000	0.000	0.000	0.000
73	E	77	GLY	0	0.100	0.055	43.738	0.002	0.002	0.000	0.000	0.000	0.000
74	E	78	TYR	0	-0.088	-0.077	37.277	-0.002	-0.002	0.000	0.000	0.000	0.000
75	E	79	LEU	0	0.014	0.004	34.318	0.001	0.001	0.000	0.000	0.000	0.000
76	E	80	GLU	-1	-0.773	-0.859	34.436	-0.085	-0.085	0.000	0.000	0.000	0.000
77	E	81	PHE	0	0.007	-0.014	29.079	-0.003	-0.003	0.000	0.000	0.000	0.000
78	E	82	PHE	0	-0.021	-0.004	28.366	0.003	0.003	0.000	0.000	0.000	0.000
79	E	83	VAL	0	-0.020	-0.016	22.312	-0.007	-0.007	0.000	0.000	0.000	0.000
80	E	84	ASP	-1	-0.870	-0.939	22.439	-0.121	-0.121	0.000	0.000	0.000	0.000
81	E	85	CYS	0	-0.067	-0.032	16.612	-0.041	-0.041	0.000	0.000	0.000	0.000
82	E	86	SER	0	0.050	0.048	18.826	0.019	0.019	0.000	0.000	0.000	0.000
83	E	87	ALA	0	0.030	0.003	16.249	-0.023	-0.023	0.000	0.000	0.000	0.000
84	E	88	SER	0	-0.059	-0.036	15.119	0.011	0.011	0.000	0.000	0.000	0.000
85	E	89	ALA	0	-0.031	-0.002	14.924	-0.012	-0.012	0.000	0.000	0.000	0.000
86	E	90	THR	0	-0.058	-0.030	11.704	-0.088	-0.088	0.000	0.000	0.000	0.000
87	E	91	PRO	0	0.012	0.015	8.852	0.042	0.042	0.000	0.000	0.000	0.000
88	E	92	GLU	-1	-0.930	-0.963	6.506	-0.094	-0.094	0.000	0.000	0.000	0.000
89	E	93	PHE	0	-0.093	-0.045	9.971	0.042	0.042	0.000	0.000	0.000	0.000
90	E	94	GLU	-1	-0.859	-0.929	13.563	0.050	0.050	0.000	0.000	0.000	0.000
91	E	95	GLY	0	0.008	-0.016	16.531	-0.019	-0.019	0.000	0.000	0.000	0.000
92	E	96	ARG	1	0.836	0.918	18.750	0.001	0.001	0.000	0.000	0.000	0.000
93	E	97	GLY	0	0.024	0.017	16.039	0.009	0.009	0.000	0.000	0.000	0.000
94	E	98	GLY	0	0.059	0.027	16.877	-0.033	-0.033	0.000	0.000	0.000	0.000
95	E	99	ASP	-1	-0.875	-0.950	18.391	-0.100	-0.100	0.000	0.000	0.000	0.000
96	E	100	ASP	-1	-0.899	-0.933	16.189	-0.278	-0.278	0.000	0.000	0.000	0.000
97	E	101	LEU	0	0.007	-0.004	14.467	0.005	0.005	0.000	0.000	0.000	0.000
98	E	102	GLY	0	0.045	0.038	18.427	0.001	0.001	0.000	0.000	0.000	0.000
99	E	103	THR	0	-0.012	-0.026	21.373	0.016	0.016	0.000	0.000	0.000	0.000
100	E	104	GLU	-1	-0.838	-0.907	20.196	-0.250	-0.250	0.000	0.000	0.000	0.000
101	E	105	ILE	0	0.020	0.013	18.068	0.004	0.004	0.000	0.000	0.000	0.000
102	E	106	ALA	0	0.026	0.026	22.354	0.010	0.010	0.000	0.000	0.000	0.000
103	E	107	ASN	0	-0.058	-0.046	25.532	0.017	0.017	0.000	0.000	0.000	0.000
104	E	108	THR	0	-0.058	-0.039	23.204	0.006	0.006	0.000	0.000	0.000	0.000
105	E	109	LEU	0	0.018	0.016	25.663	0.007	0.007	0.000	0.000	0.000	0.000
106	E	110	TYR	0	-0.024	-0.012	27.343	0.010	0.010	0.000	0.000	0.000	0.000
107	E	111	ARG	1	0.888	0.933	29.543	0.119	0.119	0.000	0.000	0.000	0.000
108	E	112	ILE	0	-0.026	-0.024	26.537	0.008	0.008	0.000	0.000	0.000	0.000
109	E	113	PHE	0	0.055	0.008	29.540	0.009	0.009	0.000	0.000	0.000	0.000
110	E	114	ASN	0	-0.050	0.000	33.341	0.012	0.012	0.000	0.000	0.000	0.000
111	E	115	ASN	0	-0.026	-0.028	34.420	0.004	0.004	0.000	0.000	0.000	0.000
112	E	116	LYS	1	0.859	0.942	34.564	0.116	0.116	0.000	0.000	0.000	0.000
113	E	117	SER	0	-0.033	-0.014	36.529	0.004	0.004	0.000	0.000	0.000	0.000
114	E	118	SER	0	-0.024	-0.012	36.254	0.002	0.002	0.000	0.000	0.000	0.000
115	E	119	VAL	0	0.013	0.023	36.912	0.000	0.000	0.000	0.000	0.000	0.000
116	E	120	ASP	-1	-0.818	-0.917	39.488	-0.078	-0.078	0.000	0.000	0.000	0.000
117	E	121	LEU	0	0.001	-0.006	41.709	0.003	0.003	0.000	0.000	0.000	0.000
118	E	122	LYS	1	0.855	0.922	44.435	0.075	0.075	0.000	0.000	0.000	0.000
119	E	123	THR	0	-0.022	-0.016	44.877	0.003	0.003	0.000	0.000	0.000	0.000
120	E	124	LEU	0	-0.003	0.012	40.640	-0.001	-0.001	0.000	0.000	0.000	0.000
121	E	125	CYS	0	0.010	0.013	45.122	0.001	0.001	0.000	0.000	0.000	0.000
122	E	126	ILE	0	-0.028	0.000	47.541	0.000	0.000	0.000	0.000	0.000	0.000
123	E	127	SER	0	0.016	0.014	50.912	0.001	0.001	0.000	0.000	0.000	0.000
124	E	128	PRO	0	0.007	-0.024	51.697	0.000	0.000	0.000	0.000	0.000	0.000
125	E	129	ARG	1	0.889	0.930	51.614	0.041	0.041	0.000	0.000	0.000	0.000
126	E	130	GLU	-1	-0.972	-0.950	52.611	-0.033	-0.033	0.000	0.000	0.000	0.000
127	E	131	HIS	0	0.027	0.007	49.899	-0.001	-0.001	0.000	0.000	0.000	0.000
128	E	132	CYS	0	-0.122	-0.050	46.127	0.000	0.000	0.000	0.000	0.000	0.000
129	E	133	TRP	0	0.059	0.027	42.173	0.002	0.002	0.000	0.000	0.000	0.000
130	E	134	VAL	0	-0.033	-0.014	38.870	-0.003	-0.003	0.000	0.000	0.000	0.000
131	E	135	LEU	0	-0.026	-0.014	37.149	0.001	0.001	0.000	0.000	0.000	0.000
132	E	136	TYR	0	0.012	0.004	34.602	-0.004	-0.004	0.000	0.000	0.000	0.000
133	E	137	VAL	0	-0.008	-0.014	30.060	0.000	0.000	0.000	0.000	0.000	0.000
134	E	138	ASP	-1	-0.871	-0.930	29.345	-0.103	-0.103	0.000	0.000	0.000	0.000
135	E	139	VAL	0	-0.028	-0.027	23.284	-0.007	-0.007	0.000	0.000	0.000	0.000
136	E	140	LEU	0	0.004	0.016	22.246	0.006	0.006	0.000	0.000	0.000	0.000
137	E	141	LEU	0	0.014	0.009	17.702	-0.018	-0.018	0.000	0.000	0.000	0.000
138	E	142	LEU	0	-0.020	-0.032	18.699	0.021	0.021	0.000	0.000	0.000	0.000
139	E	143	GLU	-1	-0.831	-0.894	14.115	-0.269	-0.269	0.000	0.000	0.000	0.000
140	E	144	CYS	0	-0.032	-0.005	10.948	-0.037	-0.037	0.000	0.000	0.000	0.000
141	E	145	GLY	0	0.058	0.034	11.249	-0.062	-0.062	0.000	0.000	0.000	0.000
142	E	146	GLY	0	0.013	0.013	11.546	-0.027	-0.027	0.000	0.000	0.000	0.000
143	E	147	ASN	0	-0.032	-0.017	12.229	0.125	0.125	0.000	0.000	0.000	0.000
144	E	148	LEU	0	0.017	0.003	14.234	0.070	0.070	0.000	0.000	0.000	0.000
145	E	149	PHE	0	0.013	-0.007	16.197	0.055	0.055	0.000	0.000	0.000	0.000
146	E	150	ASP	-1	-0.793	-0.861	18.571	-0.283	-0.283	0.000	0.000	0.000	0.000
147	E	151	ALA	0	0.007	0.006	18.785	0.033	0.033	0.000	0.000	0.000	0.000
148	E	152	ILE	0	0.040	0.018	19.894	0.034	0.034	0.000	0.000	0.000	0.000
149	E	153	SER	0	-0.070	-0.042	22.958	0.030	0.030	0.000	0.000	0.000	0.000
150	E	154	ILE	0	0.011	0.008	23.843	0.023	0.023	0.000	0.000	0.000	0.000
151	E	155	ALA	0	0.021	0.015	24.444	0.019	0.019	0.000	0.000	0.000	0.000
152	E	156	VAL	0	0.024	0.009	26.415	0.018	0.018	0.000	0.000	0.000	0.000
153	E	157	LYS	1	0.790	0.880	28.561	0.184	0.184	0.000	0.000	0.000	0.000
154	E	158	ALA	0	-0.028	-0.014	29.659	0.012	0.012	0.000	0.000	0.000	0.000
155	E	159	ALA	0	0.007	0.026	30.215	0.009	0.009	0.000	0.000	0.000	0.000
156	E	160	LEU	0	0.017	0.004	32.012	0.010	0.010	0.000	0.000	0.000	0.000
157	E	161	PHE	0	-0.036	-0.016	34.428	0.009	0.009	0.000	0.000	0.000	0.000
158	E	162	ASN	0	0.049	0.025	35.640	0.011	0.011	0.000	0.000	0.000	0.000
159	E	163	THR	0	0.017	0.005	36.894	0.003	0.003	0.000	0.000	0.000	0.000
160	E	164	ARG	1	0.787	0.867	38.548	0.080	0.080	0.000	0.000	0.000	0.000
161	E	165	ILE	0	-0.018	-0.009	41.566	0.002	0.002	0.000	0.000	0.000	0.000
162	E	166	PRO	0	0.047	0.031	43.425	0.001	0.001	0.000	0.000	0.000	0.000
163	E	167	ARG	1	0.821	0.905	46.396	0.045	0.045	0.000	0.000	0.000	0.000
164	E	168	VAL	0	0.005	0.003	48.039	0.003	0.003	0.000	0.000	0.000	0.000
165	E	169	ARG	1	0.736	0.834	50.771	0.041	0.041	0.000	0.000	0.000	0.000
166	E	170	VAL	0	0.032	0.024	52.340	0.001	0.001	0.000	0.000	0.000	0.000
167	E	171	LEU	0	-0.024	-0.016	55.081	0.000	0.000	0.000	0.000	0.000	0.000
168	E	172	GLU	-1	-0.875	-0.944	56.909	-0.034	-0.034	0.000	0.000	0.000	0.000
169	E	173	ASP	-1	-0.940	-0.975	60.262	-0.028	-0.028	0.000	0.000	0.000	0.000
170	E	174	GLU	-1	-0.978	-0.974	63.546	-0.025	-0.025	0.000	0.000	0.000	0.000
171	E	175	GLU	-1	-1.006	-1.016	65.141	-0.022	-0.022	0.000	0.000	0.000	0.000
172	E	176	GLY	0	0.084	0.051	63.069	0.001	0.001	0.000	0.000	0.000	0.000
173	E	177	SER	0	-0.090	-0.033	62.468	0.000	0.000	0.000	0.000	0.000	0.000
174	E	178	LYS	1	0.704	0.806	55.343	0.030	0.030	0.000	0.000	0.000	0.000
175	E	179	ASP	-1	-0.773	-0.860	56.063	-0.031	-0.031	0.000	0.000	0.000	0.000
176	E	180	ILE	0	-0.008	0.012	57.295	0.000	0.000	0.000	0.000	0.000	0.000
177	E	181	GLU	-1	-0.914	-0.963	51.021	-0.040	-0.040	0.000	0.000	0.000	0.000
178	E	182	LEU	0	-0.047	-0.018	54.529	0.001	0.001	0.000	0.000	0.000	0.000
179	E	183	SER	0	0.031	-0.007	49.263	-0.003	-0.003	0.000	0.000	0.000	0.000
180	E	184	ASP	-1	-0.778	-0.854	50.909	-0.040	-0.040	0.000	0.000	0.000	0.000
181	E	185	ASP	-1	-0.879	-0.932	48.271	-0.046	-0.046	0.000	0.000	0.000	0.000
182	E	186	PRO	0	-0.080	-0.040	48.227	-0.002	-0.002	0.000	0.000	0.000	0.000
183	E	187	TYR	0	-0.044	-0.040	50.311	0.000	0.000	0.000	0.000	0.000	0.000
184	E	188	ASP	-1	-0.795	-0.885	44.576	-0.064	-0.064	0.000	0.000	0.000	0.000
185	E	189	CYS	0	-0.072	-0.053	46.423	-0.002	-0.002	0.000	0.000	0.000	0.000
186	E	190	ILE	0	-0.030	0.001	47.050	0.000	0.000	0.000	0.000	0.000	0.000
187	E	191	ARG	1	0.777	0.865	39.694	0.084	0.084	0.000	0.000	0.000	0.000
188	E	192	LEU	0	-0.034	0.001	40.518	0.001	0.001	0.000	0.000	0.000	0.000
189	E	193	SER	0	0.017	0.013	39.235	-0.003	-0.003	0.000	0.000	0.000	0.000
190	E	194	VAL	0	0.000	0.005	38.966	0.002	0.002	0.000	0.000	0.000	0.000
191	E	195	GLU	-1	-0.804	-0.904	37.515	-0.121	-0.121	0.000	0.000	0.000	0.000
192	E	196	ASN	0	0.003	0.003	37.589	-0.008	-0.008	0.000	0.000	0.000	0.000
193	E	197	VAL	0	0.045	0.034	32.801	-0.002	-0.002	0.000	0.000	0.000	0.000
194	E	198	PRO	0	-0.031	-0.002	31.242	-0.003	-0.003	0.000	0.000	0.000	0.000
195	E	199	CYS	0	-0.033	-0.013	27.698	-0.003	-0.003	0.000	0.000	0.000	0.000
196	E	200	ILE	0	0.027	0.003	23.050	0.012	0.012	0.000	0.000	0.000	0.000
197	E	201	VAL	0	-0.007	0.002	23.803	-0.001	-0.001	0.000	0.000	0.000	0.000
198	E	202	THR	0	0.003	-0.001	18.885	0.021	0.021	0.000	0.000	0.000	0.000
199	E	203	LEU	0	-0.012	-0.007	20.721	-0.010	-0.010	0.000	0.000	0.000	0.000
200	E	204	CYS	0	0.022	0.028	15.244	0.005	0.005	0.000	0.000	0.000	0.000
201	E	205	LYS	1	0.779	0.906	17.843	0.268	0.268	0.000	0.000	0.000	0.000
202	E	206	ILE	0	-0.013	-0.009	13.844	-0.041	-0.041	0.000	0.000	0.000	0.000
203	E	207	GLY	0	0.041	0.033	16.478	0.017	0.017	0.000	0.000	0.000	0.000
204	E	208	TYR	0	-0.082	-0.089	19.037	0.016	0.016	0.000	0.000	0.000	0.000
205	E	209	ARG	1	0.754	0.849	20.337	0.297	0.297	0.000	0.000	0.000	0.000
206	E	210	HIS	0	-0.021	-0.021	19.688	-0.047	-0.047	0.000	0.000	0.000	0.000
207	E	211	VAL	0	0.011	0.002	16.288	0.016	0.016	0.000	0.000	0.000	0.000
208	E	212	VAL	0	-0.028	-0.007	19.014	-0.007	-0.007	0.000	0.000	0.000	0.000
209	E	213	ASP	-1	-0.745	-0.862	17.421	-0.499	-0.499	0.000	0.000	0.000	0.000
210	E	214	ALA	0	-0.003	0.021	13.127	-0.006	-0.006	0.000	0.000	0.000	0.000
211	E	215	THR	0	-0.035	-0.042	9.956	-0.059	-0.059	0.000	0.000	0.000	0.000
212	E	216	LEU	0	0.078	0.021	6.653	-0.059	-0.059	0.000	0.000	0.000	0.000
213	E	217	GLN	0	0.023	0.004	5.155	-0.359	-0.359	0.000	0.000	0.000	0.000
214	E	218	GLU	-1	-0.740	-0.829	6.615	-0.767	-0.767	0.000	0.000	0.000	0.000
215	E	219	GLU	-1	-0.860	-0.937	9.992	-0.857	-0.857	0.000	0.000	0.000	0.000
216	E	220	ALA	0	-0.014	-0.003	6.239	0.190	0.190	0.000	0.000	0.000	0.000
217	E	221	CYS	0	-0.109	-0.030	8.260	0.337	0.337	0.000	0.000	0.000	0.000
218	E	222	SER	0	0.057	0.013	10.852	0.247	0.247	0.000	0.000	0.000	0.000
219	E	223	LEU	0	-0.040	-0.041	12.765	-0.004	-0.004	0.000	0.000	0.000	0.000
220	E	224	ALA	0	-0.062	-0.049	15.439	0.050	0.050	0.000	0.000	0.000	0.000
221	E	225	SER	0	0.036	0.031	17.261	-0.040	-0.040	0.000	0.000	0.000	0.000
222	E	226	LEU	0	-0.034	-0.017	19.181	0.038	0.038	0.000	0.000	0.000	0.000
223	E	227	LEU	0	0.020	0.030	21.271	-0.020	-0.020	0.000	0.000	0.000	0.000
224	E	228	VAL	0	0.012	-0.010	23.430	0.030	0.030	0.000	0.000	0.000	0.000
225	E	229	SER	0	0.068	0.005	26.107	-0.006	-0.006	0.000	0.000	0.000	0.000
226	E	230	VAL	0	-0.022	-0.014	28.721	0.013	0.013	0.000	0.000	0.000	0.000
227	E	231	THR	0	-0.012	0.011	31.568	-0.005	-0.005	0.000	0.000	0.000	0.000
228	E	232	SER	0	0.028	-0.013	34.404	0.002	0.002	0.000	0.000	0.000	0.000
229	E	233	LYS	1	0.905	0.971	35.461	0.098	0.098	0.000	0.000	0.000	0.000
230	E	234	GLY	0	0.037	0.004	34.702	-0.004	-0.004	0.000	0.000	0.000	0.000
231	E	235	VAL	0	-0.056	-0.010	35.771	0.004	0.004	0.000	0.000	0.000	0.000
232	E	236	VAL	0	0.034	0.019	31.725	-0.005	-0.005	0.000	0.000	0.000	0.000
233	E	237	THR	0	-0.003	0.006	31.251	0.012	0.012	0.000	0.000	0.000	0.000
234	E	238	CYS	0	-0.020	-0.010	28.491	0.002	0.002	0.000	0.000	0.000	0.000
235	E	239	MET	0	-0.022	0.019	27.415	-0.009	-0.009	0.000	0.000	0.000	0.000
236	E	240	ARG	1	0.846	0.890	21.694	0.243	0.243	0.000	0.000	0.000	0.000
237	E	241	LYS	1	0.880	0.951	21.364	0.198	0.198	0.000	0.000	0.000	0.000
238	E	242	VAL	0	-0.001	-0.005	18.122	0.022	0.022	0.000	0.000	0.000	0.000
239	E	243	GLY	0	0.050	0.013	17.414	-0.050	-0.050	0.000	0.000	0.000	0.000
240	E	244	LYS	1	0.945	1.005	10.985	0.662	0.662	0.000	0.000	0.000	0.000
241	E	245	GLY	0	0.034	0.028	17.442	0.040	0.040	0.000	0.000	0.000	0.000
242	E	246	SER	0	-0.062	-0.047	19.152	0.009	0.009	0.000	0.000	0.000	0.000
243	E	247	LEU	0	-0.006	0.000	21.930	-0.024	-0.024	0.000	0.000	0.000	0.000
244	E	248	ASP	-1	-0.794	-0.894	24.473	-0.178	-0.178	0.000	0.000	0.000	0.000
245	E	249	PRO	0	-0.029	-0.016	27.808	-0.009	-0.009	0.000	0.000	0.000	0.000
246	E	250	GLU	-1	-0.881	-0.957	30.669	-0.127	-0.127	0.000	0.000	0.000	0.000
247	E	251	SER	0	0.024	-0.010	26.426	-0.011	-0.011	0.000	0.000	0.000	0.000
248	E	252	ILE	0	-0.003	-0.004	26.161	-0.013	-0.013	0.000	0.000	0.000	0.000
249	E	253	PHE	0	0.000	-0.002	28.603	-0.004	-0.004	0.000	0.000	0.000	0.000
250	E	254	GLU	-1	-0.779	-0.830	27.608	-0.197	-0.197	0.000	0.000	0.000	0.000
251	E	255	MET	0	-0.033	0.005	24.032	-0.016	-0.016	0.000	0.000	0.000	0.000
252	E	256	MET	0	-0.002	-0.008	26.855	-0.001	-0.001	0.000	0.000	0.000	0.000
253	E	257	GLU	-1	-0.822	-0.900	29.532	-0.146	-0.146	0.000	0.000	0.000	0.000
254	E	258	THR	0	-0.009	-0.013	25.217	0.002	0.002	0.000	0.000	0.000	0.000
255	E	259	GLY	0	0.044	0.032	27.241	-0.008	-0.008	0.000	0.000	0.000	0.000
256	E	260	LYS	1	0.786	0.867	28.206	0.146	0.146	0.000	0.000	0.000	0.000
257	E	261	ARG	1	0.755	0.857	26.903	0.226	0.226	0.000	0.000	0.000	0.000
258	E	262	VAL	0	0.019	0.010	24.806	0.007	0.007	0.000	0.000	0.000	0.000
259	E	263	GLY	0	0.059	0.038	27.171	0.000	0.000	0.000	0.000	0.000	0.000
260	E	264	LYS	1	0.839	0.911	28.132	0.142	0.142	0.000	0.000	0.000	0.000
261	E	265	VAL	0	-0.011	0.001	29.043	0.010	0.010	0.000	0.000	0.000	0.000
262	E	266	LEU	0	0.056	0.017	24.885	0.012	0.012	0.000	0.000	0.000	0.000
263	E	267	HIS	0	0.006	0.033	28.746	0.006	0.006	0.000	0.000	0.000	0.000
264	E	268	ALA	0	0.018	-0.014	30.124	0.010	0.010	0.000	0.000	0.000	0.000
265	E	269	SER	0	-0.001	0.008	29.818	0.007	0.007	0.000	0.000	0.000	0.000
266	E	270	LEU	0	0.088	0.047	26.197	0.012	0.012	0.000	0.000	0.000	0.000
267	E	271	GLN	0	-0.069	-0.040	30.867	-0.001	-0.001	0.000	0.000	0.000	0.000
268	E	272	SER	0	-0.046	-0.042	33.822	0.010	0.010	0.000	0.000	0.000	0.000
269	E	273	VAL	0	-0.078	-0.033	30.828	0.007	0.007	0.000	0.000	0.000	0.000
270	E	274	VAL	0	0.130	0.075	33.556	0.006	0.006	0.000	0.000	0.000	0.000
271	E	275	HIS	0	0.010	0.008	35.485	0.010	0.010	0.000	0.000	0.000	0.000
272	E	276	LYS	1	0.803	0.928	34.535	0.134	0.134	0.000	0.000	0.000	0.000
273	E	277	GLU	-1	-0.797	-0.909	34.023	-0.119	-0.119	0.000	0.000	0.000	0.000
274	E	278	GLU	-1	-0.792	-0.847	37.342	-0.082	-0.082	0.000	0.000	0.000	0.000
275	E	279	SER	0	-0.100	-0.070	40.617	0.005	0.005	0.000	0.000	0.000	0.000
276	E	280	LEU	0	-0.038	-0.027	38.355	0.005	0.005	0.000	0.000	0.000	0.000
277	E	281	GLY	0	0.013	-0.001	40.805	0.002	0.002	0.000	0.000	0.000	0.000
278	E	282	PRO	0	0.040	0.031	41.830	0.001	0.001	0.000	0.000	0.000	0.000
279	E	283	LYS	1	0.920	0.950	44.374	0.053	0.053	0.000	0.000	0.000	0.000
280	E	284	ARG	1	0.886	0.960	37.903	0.078	0.078	0.000	0.000	0.000	0.000
281	E	285	GLN	0	0.036	0.029	37.991	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:5:THR)