FMO DATABASE

FMODB ID: QY53Y

Calculation Name: 3W0W-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3W0W

Chain ID: E

ChEMBL ID:

UniProt ID: P61769

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	239
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2896127.890916
FMO2-HF: Nuclear repulsion	2799563.954457
FMO2-HF: Total energy	-96563.936459
FMO2-MP2: Total energy	-96845.348959

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:1:GLU)

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

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.
-19.605	-21.074	17.172	-8.05	-7.653	0.049

Interaction energy analysis for fragmet #1(E:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.877 / q_NPA : -0.923

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	3	GLN	0	-0.008	-0.018	1.741	-38.107	-39.691	17.173	-8.046	-7.543	0.049
4	E	4	VAL	0	-0.030	-0.005	5.382	3.164	3.279	-0.001	-0.004	-0.110	0.000
5	E	5	THR	0	-0.001	-0.002	6.458	3.516	3.516	0.000	0.000	0.000	0.000
6	E	6	GLN	0	-0.019	-0.017	8.289	-2.164	-2.164	0.000	0.000	0.000	0.000
7	E	7	ASN	0	-0.014	0.014	11.809	0.742	0.742	0.000	0.000	0.000	0.000
8	E	8	PRO	0	0.025	0.011	14.116	-0.869	-0.869	0.000	0.000	0.000	0.000
9	E	9	ARG	1	0.920	0.943	12.322	-19.819	-19.819	0.000	0.000	0.000	0.000
10	E	10	TYR	0	-0.053	-0.046	15.221	-0.661	-0.661	0.000	0.000	0.000	0.000
11	E	11	LEU	0	-0.020	-0.011	18.994	0.040	0.040	0.000	0.000	0.000	0.000
12	E	12	ILE	0	0.026	0.033	22.151	-0.225	-0.225	0.000	0.000	0.000	0.000
13	E	13	THR	0	-0.016	-0.006	25.933	-0.014	-0.014	0.000	0.000	0.000	0.000
14	E	14	VAL	0	0.056	0.025	28.109	-0.081	-0.081	0.000	0.000	0.000	0.000
15	E	15	THR	0	0.000	-0.019	31.266	0.183	0.183	0.000	0.000	0.000	0.000
16	E	16	GLY	0	-0.034	-0.005	32.605	-0.205	-0.205	0.000	0.000	0.000	0.000
17	E	17	LYS	1	0.920	0.971	28.032	-11.070	-11.070	0.000	0.000	0.000	0.000
18	E	18	LYS	1	0.820	0.898	27.627	-10.645	-10.645	0.000	0.000	0.000	0.000
19	E	19	LEU	0	-0.014	0.003	22.640	0.182	0.182	0.000	0.000	0.000	0.000
20	E	20	THR	0	-0.015	-0.023	20.539	-0.128	-0.128	0.000	0.000	0.000	0.000
21	E	21	VAL	0	0.010	0.028	16.304	0.259	0.259	0.000	0.000	0.000	0.000
22	E	22	THR	0	-0.008	-0.005	13.904	-0.115	-0.115	0.000	0.000	0.000	0.000
23	E	23	CYS	0	-0.032	-0.012	12.492	0.416	0.416	0.000	0.000	0.000	0.000
24	E	24	SER	0	-0.021	0.000	10.257	-0.469	-0.469	0.000	0.000	0.000	0.000
25	E	25	GLN	0	0.088	0.017	8.076	3.412	3.412	0.000	0.000	0.000	0.000
26	E	26	ASN	0	-0.024	-0.008	5.486	-2.845	-2.845	0.000	0.000	0.000	0.000
27	E	27	MET	0	0.026	0.027	6.953	0.627	0.627	0.000	0.000	0.000	0.000
28	E	28	ASN	0	-0.032	-0.019	9.392	-3.197	-3.197	0.000	0.000	0.000	0.000
29	E	29	HIS	0	0.043	0.030	10.253	-2.392	-2.392	0.000	0.000	0.000	0.000
30	E	30	GLU	-1	-0.833	-0.929	14.171	15.729	15.729	0.000	0.000	0.000	0.000
31	E	31	TYR	0	-0.019	0.017	16.968	-0.762	-0.762	0.000	0.000	0.000	0.000
32	E	32	MET	0	-0.056	-0.006	12.536	1.722	1.722	0.000	0.000	0.000	0.000
33	E	33	SER	0	-0.014	-0.003	16.254	-1.002	-1.002	0.000	0.000	0.000	0.000
34	E	34	TRP	0	-0.001	-0.009	15.494	1.309	1.309	0.000	0.000	0.000	0.000
35	E	35	TYR	0	0.010	-0.026	16.775	-1.357	-1.357	0.000	0.000	0.000	0.000
36	E	36	ARG	1	0.793	0.879	19.064	-11.242	-11.242	0.000	0.000	0.000	0.000
37	E	37	GLN	0	0.021	0.002	18.809	0.144	0.144	0.000	0.000	0.000	0.000
38	E	38	ASP	-1	-0.756	-0.816	21.728	11.995	11.995	0.000	0.000	0.000	0.000
39	E	39	PRO	0	0.046	0.023	25.004	-0.095	-0.095	0.000	0.000	0.000	0.000
40	E	40	GLY	0	-0.012	-0.008	26.871	-0.272	-0.272	0.000	0.000	0.000	0.000
41	E	41	LEU	0	-0.049	-0.032	27.538	-0.233	-0.233	0.000	0.000	0.000	0.000
42	E	42	GLY	0	0.010	0.025	24.332	0.024	0.024	0.000	0.000	0.000	0.000
43	E	43	LEU	0	-0.040	-0.023	17.479	0.087	0.087	0.000	0.000	0.000	0.000
44	E	44	ARG	1	0.915	0.946	21.773	-11.446	-11.446	0.000	0.000	0.000	0.000
45	E	45	GLN	0	0.101	0.059	20.492	1.181	1.181	0.000	0.000	0.000	0.000
46	E	46	ILE	0	-0.031	-0.007	21.358	-0.629	-0.629	0.000	0.000	0.000	0.000
47	E	47	TYR	0	-0.016	-0.020	22.525	-0.866	-0.866	0.000	0.000	0.000	0.000
48	E	48	TYR	0	-0.010	-0.007	20.907	0.936	0.936	0.000	0.000	0.000	0.000
49	E	49	SER	0	-0.008	-0.002	19.929	-0.399	-0.399	0.000	0.000	0.000	0.000
50	E	50	MET	0	0.020	0.002	20.019	0.880	0.880	0.000	0.000	0.000	0.000
51	E	51	ASN	0	0.036	0.021	20.738	0.775	0.775	0.000	0.000	0.000	0.000
52	E	52	VAL	0	-0.034	-0.034	20.078	0.009	0.009	0.000	0.000	0.000	0.000
53	E	53	GLU	-1	-0.911	-0.968	22.155	12.111	12.111	0.000	0.000	0.000	0.000
54	E	54	VAL	0	-0.027	0.013	23.980	-0.621	-0.621	0.000	0.000	0.000	0.000
55	E	55	THR	0	-0.073	-0.035	23.761	0.859	0.859	0.000	0.000	0.000	0.000
56	E	56	ASP	-1	-0.865	-0.919	25.101	11.072	11.072	0.000	0.000	0.000	0.000
57	E	57	LYS	1	0.917	0.949	25.599	-9.447	-9.447	0.000	0.000	0.000	0.000
58	E	58	GLY	0	-0.014	-0.017	25.330	-0.024	-0.024	0.000	0.000	0.000	0.000
59	E	59	ASP	-1	-0.882	-0.951	25.955	11.128	11.128	0.000	0.000	0.000	0.000
60	E	60	VAL	0	-0.069	-0.038	25.513	-0.408	-0.408	0.000	0.000	0.000	0.000
61	E	61	PRO	0	0.012	0.006	27.185	0.280	0.280	0.000	0.000	0.000	0.000
62	E	62	GLU	-1	-0.952	-0.982	28.486	9.344	9.344	0.000	0.000	0.000	0.000
63	E	63	GLY	0	0.010	0.010	30.018	0.108	0.108	0.000	0.000	0.000	0.000
64	E	64	TYR	0	-0.007	-0.028	24.730	0.195	0.195	0.000	0.000	0.000	0.000
65	E	65	LYS	1	0.883	0.934	25.897	-11.234	-11.234	0.000	0.000	0.000	0.000
66	E	66	VAL	0	0.026	0.035	21.856	0.454	0.454	0.000	0.000	0.000	0.000
67	E	67	SER	0	-0.026	-0.023	21.924	-0.525	-0.525	0.000	0.000	0.000	0.000
68	E	68	ARG	1	0.812	0.890	16.130	-17.164	-17.164	0.000	0.000	0.000	0.000
69	E	69	LYS	1	1.005	1.018	21.494	-14.353	-14.353	0.000	0.000	0.000	0.000
70	E	70	GLU	-1	-0.763	-0.882	17.921	17.576	17.576	0.000	0.000	0.000	0.000
71	E	71	LYS	1	0.860	0.942	15.941	-18.101	-18.101	0.000	0.000	0.000	0.000
72	E	72	ARG	1	0.823	0.924	11.679	-20.893	-20.893	0.000	0.000	0.000	0.000
73	E	73	ASN	0	-0.030	-0.032	12.881	3.107	3.107	0.000	0.000	0.000	0.000
74	E	74	PHE	0	0.033	0.006	15.339	-1.172	-1.172	0.000	0.000	0.000	0.000
75	E	75	PRO	0	-0.037	-0.003	17.050	0.368	0.368	0.000	0.000	0.000	0.000
76	E	76	LEU	0	0.022	0.024	18.735	-0.813	-0.813	0.000	0.000	0.000	0.000
77	E	77	ILE	0	-0.029	-0.027	20.764	-0.010	-0.010	0.000	0.000	0.000	0.000
78	E	78	LEU	0	0.024	0.007	23.569	-0.340	-0.340	0.000	0.000	0.000	0.000
79	E	79	GLU	-1	-0.807	-0.900	26.624	10.763	10.763	0.000	0.000	0.000	0.000
80	E	80	SER	0	0.022	-0.004	29.867	-0.241	-0.241	0.000	0.000	0.000	0.000
81	E	81	PRO	0	-0.035	0.011	27.580	-0.113	-0.113	0.000	0.000	0.000	0.000
82	E	82	SER	0	0.070	0.024	29.838	-0.399	-0.399	0.000	0.000	0.000	0.000
83	E	83	PRO	0	0.087	0.028	30.502	0.356	0.356	0.000	0.000	0.000	0.000
84	E	84	ASN	0	0.000	0.005	30.613	0.222	0.222	0.000	0.000	0.000	0.000
85	E	85	GLN	0	-0.021	-0.001	26.837	-0.047	-0.047	0.000	0.000	0.000	0.000
86	E	86	THR	0	0.048	0.057	25.848	0.704	0.704	0.000	0.000	0.000	0.000
87	E	87	SER	0	-0.030	-0.038	23.519	-0.045	-0.045	0.000	0.000	0.000	0.000
88	E	88	LEU	0	-0.012	0.011	16.597	0.330	0.330	0.000	0.000	0.000	0.000
89	E	89	TYR	0	-0.026	-0.027	18.438	-0.360	-0.360	0.000	0.000	0.000	0.000
90	E	90	PHE	0	0.024	0.018	12.907	0.880	0.880	0.000	0.000	0.000	0.000
91	E	92	ALA	0	0.035	0.018	12.111	1.319	1.319	0.000	0.000	0.000	0.000
92	E	93	SER	0	-0.015	-0.032	11.131	-0.261	-0.261	0.000	0.000	0.000	0.000
93	E	94	SER	0	0.007	-0.018	12.471	0.185	0.185	0.000	0.000	0.000	0.000
94	E	95	GLY	0	0.046	0.014	14.050	-0.315	-0.315	0.000	0.000	0.000	0.000
95	E	96	ALA	0	-0.003	-0.012	15.572	-0.830	-0.830	0.000	0.000	0.000	0.000
96	E	97	SER	0	-0.037	-0.029	13.568	-0.755	-0.755	0.000	0.000	0.000	0.000
97	E	98	HIS	0	-0.072	-0.044	16.630	-1.359	-1.359	0.000	0.000	0.000	0.000
98	E	99	GLU	-1	-0.819	-0.862	12.717	19.272	19.272	0.000	0.000	0.000	0.000
99	E	100	GLN	0	-0.006	0.030	13.033	1.478	1.478	0.000	0.000	0.000	0.000
100	E	101	TYR	0	-0.031	-0.017	7.443	0.406	0.406	0.000	0.000	0.000	0.000
101	E	102	PHE	0	0.000	-0.017	9.750	0.314	0.314	0.000	0.000	0.000	0.000
102	E	103	GLY	0	0.001	-0.008	8.412	2.444	2.444	0.000	0.000	0.000	0.000
103	E	104	PRO	0	-0.021	-0.024	7.709	-1.801	-1.801	0.000	0.000	0.000	0.000
104	E	105	GLY	0	0.022	0.017	10.046	-1.669	-1.669	0.000	0.000	0.000	0.000
105	E	106	THR	0	-0.068	-0.042	13.814	0.748	0.748	0.000	0.000	0.000	0.000
106	E	107	ARG	1	0.814	0.911	16.718	-13.706	-13.706	0.000	0.000	0.000	0.000
107	E	108	LEU	0	-0.015	-0.008	19.780	0.056	0.056	0.000	0.000	0.000	0.000
108	E	109	THR	0	-0.024	-0.036	22.731	-0.371	-0.371	0.000	0.000	0.000	0.000
109	E	110	VAL	0	-0.048	-0.024	26.239	0.040	0.040	0.000	0.000	0.000	0.000
110	E	111	THR	0	-0.010	-0.023	29.193	-0.275	-0.275	0.000	0.000	0.000	0.000
111	E	112	GLU	-1	-0.908	-0.956	32.121	8.377	8.377	0.000	0.000	0.000	0.000
112	E	113	ASP	-1	-0.814	-0.919	34.786	8.299	8.299	0.000	0.000	0.000	0.000
113	E	114	LEU	0	0.035	0.023	30.635	0.218	0.218	0.000	0.000	0.000	0.000
114	E	115	LYS	1	0.876	0.939	33.727	-8.091	-8.091	0.000	0.000	0.000	0.000
115	E	116	ASN	0	-0.067	-0.040	34.319	-0.370	-0.370	0.000	0.000	0.000	0.000
116	E	117	VAL	0	-0.007	0.015	29.242	0.130	0.130	0.000	0.000	0.000	0.000
117	E	118	PHE	0	-0.049	-0.022	31.474	-0.353	-0.353	0.000	0.000	0.000	0.000
118	E	119	PRO	0	0.057	0.034	29.542	0.281	0.281	0.000	0.000	0.000	0.000
119	E	120	PRO	0	-0.044	-0.012	27.675	-0.257	-0.257	0.000	0.000	0.000	0.000
120	E	121	GLU	-1	-0.913	-0.953	30.891	8.436	8.436	0.000	0.000	0.000	0.000
121	E	122	VAL	0	0.004	-0.017	29.738	0.140	0.140	0.000	0.000	0.000	0.000
122	E	123	ALA	0	0.012	0.013	32.978	-0.217	-0.217	0.000	0.000	0.000	0.000
123	E	124	VAL	0	-0.003	-0.010	32.883	0.214	0.214	0.000	0.000	0.000	0.000
124	E	125	PHE	0	-0.054	-0.021	35.418	-0.267	-0.267	0.000	0.000	0.000	0.000
125	E	126	GLU	-1	-0.847	-0.927	37.338	7.633	7.633	0.000	0.000	0.000	0.000
126	E	127	PRO	0	-0.014	0.003	37.678	-0.090	-0.090	0.000	0.000	0.000	0.000
127	E	128	SER	0	0.000	0.009	40.084	-0.215	-0.215	0.000	0.000	0.000	0.000
128	E	129	GLU	-1	-0.831	-0.933	43.323	6.652	6.652	0.000	0.000	0.000	0.000
129	E	130	ALA	0	-0.003	-0.007	46.150	-0.042	-0.042	0.000	0.000	0.000	0.000
130	E	131	GLU	-1	-0.751	-0.861	38.767	7.892	7.892	0.000	0.000	0.000	0.000
131	E	132	ILE	0	0.018	0.017	41.992	0.045	0.045	0.000	0.000	0.000	0.000
132	E	133	SER	0	0.033	0.011	43.879	-0.069	-0.069	0.000	0.000	0.000	0.000
133	E	134	HIS	0	-0.064	-0.017	44.513	-0.130	-0.130	0.000	0.000	0.000	0.000
134	E	135	THR	0	-0.074	-0.054	41.016	0.099	0.099	0.000	0.000	0.000	0.000
135	E	136	GLN	0	-0.017	0.000	41.651	0.205	0.205	0.000	0.000	0.000	0.000
136	E	137	LYS	1	0.844	0.927	36.258	-7.854	-7.854	0.000	0.000	0.000	0.000
137	E	138	ALA	0	0.055	0.024	37.634	-0.192	-0.192	0.000	0.000	0.000	0.000
138	E	139	THR	0	-0.052	-0.033	34.471	0.359	0.359	0.000	0.000	0.000	0.000
139	E	140	LEU	0	0.012	0.022	33.374	-0.185	-0.185	0.000	0.000	0.000	0.000
140	E	141	VAL	0	-0.026	-0.015	33.315	0.242	0.242	0.000	0.000	0.000	0.000
141	E	142	CYS	0	-0.060	-0.007	28.364	0.313	0.313	0.000	0.000	0.000	0.000
142	E	143	LEU	0	-0.011	-0.015	31.938	0.073	0.073	0.000	0.000	0.000	0.000
143	E	144	ALA	0	0.035	0.020	29.480	-0.041	-0.041	0.000	0.000	0.000	0.000
144	E	145	THR	0	0.039	0.001	31.401	0.007	0.007	0.000	0.000	0.000	0.000
145	E	146	GLY	0	0.054	0.023	33.420	0.082	0.082	0.000	0.000	0.000	0.000
146	E	147	PHE	0	-0.048	0.003	27.416	0.050	0.050	0.000	0.000	0.000	0.000
147	E	148	TYR	0	-0.030	-0.037	29.820	0.126	0.126	0.000	0.000	0.000	0.000
148	E	149	PRO	0	0.065	0.021	25.627	-0.148	-0.148	0.000	0.000	0.000	0.000
149	E	150	ASP	-1	-0.790	-0.894	25.229	11.925	11.925	0.000	0.000	0.000	0.000
150	E	151	HIS	0	-0.032	-0.010	21.981	0.409	0.409	0.000	0.000	0.000	0.000
151	E	152	VAL	0	0.041	0.005	22.786	0.056	0.056	0.000	0.000	0.000	0.000
152	E	153	GLU	-1	-0.763	-0.836	16.843	17.990	17.990	0.000	0.000	0.000	0.000
153	E	154	LEU	0	-0.008	0.006	21.182	-0.262	-0.262	0.000	0.000	0.000	0.000
154	E	155	SER	0	-0.003	0.005	21.429	0.435	0.435	0.000	0.000	0.000	0.000
155	E	156	TRP	0	0.045	0.006	23.495	-0.544	-0.544	0.000	0.000	0.000	0.000
156	E	157	TRP	0	-0.031	-0.027	21.070	0.204	0.204	0.000	0.000	0.000	0.000
157	E	158	VAL	0	0.026	0.016	26.989	-0.468	-0.468	0.000	0.000	0.000	0.000
158	E	159	ASN	0	-0.029	-0.029	28.709	0.210	0.210	0.000	0.000	0.000	0.000
159	E	160	GLY	0	0.011	0.007	28.298	-0.001	-0.001	0.000	0.000	0.000	0.000
160	E	161	LYS	1	0.897	0.955	23.964	-10.567	-10.567	0.000	0.000	0.000	0.000
161	E	162	GLU	-1	-0.840	-0.909	19.873	14.566	14.566	0.000	0.000	0.000	0.000
162	E	163	VAL	0	-0.059	-0.024	23.151	0.001	0.001	0.000	0.000	0.000	0.000
163	E	164	HIS	0	0.011	-0.018	19.453	0.003	0.003	0.000	0.000	0.000	0.000
164	E	165	SER	0	-0.018	-0.015	23.399	-0.218	-0.218	0.000	0.000	0.000	0.000
165	E	166	GLY	0	0.018	0.005	25.964	-0.148	-0.148	0.000	0.000	0.000	0.000
166	E	167	VAL	0	0.004	0.016	24.565	-0.289	-0.289	0.000	0.000	0.000	0.000
167	E	168	CYS	0	-0.082	-0.041	25.416	0.032	0.032	0.000	0.000	0.000	0.000
168	E	169	THR	0	0.048	0.040	23.867	-0.523	-0.523	0.000	0.000	0.000	0.000
169	E	170	ASP	-1	-0.769	-0.861	25.422	10.146	10.146	0.000	0.000	0.000	0.000
170	E	171	PRO	0	-0.026	-0.018	23.341	0.345	0.345	0.000	0.000	0.000	0.000
171	E	172	GLN	0	0.011	-0.003	23.369	0.371	0.371	0.000	0.000	0.000	0.000
172	E	173	PRO	0	-0.005	0.006	25.027	-0.351	-0.351	0.000	0.000	0.000	0.000
173	E	174	LEU	0	0.004	0.012	28.252	-0.133	-0.133	0.000	0.000	0.000	0.000
174	E	175	LYS	1	0.930	0.970	31.959	-8.887	-8.887	0.000	0.000	0.000	0.000
175	E	176	GLU	-1	-0.802	-0.915	34.000	8.511	8.511	0.000	0.000	0.000	0.000
176	E	177	GLN	0	-0.082	-0.053	36.913	-0.423	-0.423	0.000	0.000	0.000	0.000
177	E	178	PRO	0	-0.006	-0.017	37.180	0.053	0.053	0.000	0.000	0.000	0.000
178	E	179	ALA	0	-0.034	0.001	38.246	0.025	0.025	0.000	0.000	0.000	0.000
179	E	180	LEU	0	0.035	0.011	39.286	0.047	0.047	0.000	0.000	0.000	0.000
180	E	181	ASN	0	-0.018	-0.026	37.659	0.204	0.204	0.000	0.000	0.000	0.000
181	E	182	ASP	-1	-0.746	-0.825	33.424	9.710	9.710	0.000	0.000	0.000	0.000
182	E	183	SER	0	-0.092	-0.039	34.989	-0.075	-0.075	0.000	0.000	0.000	0.000
183	E	184	ARG	1	0.841	0.941	33.364	-8.407	-8.407	0.000	0.000	0.000	0.000
184	E	185	TYR	0	-0.015	-0.023	28.529	-0.276	-0.276	0.000	0.000	0.000	0.000
185	E	186	ALA	0	0.002	0.008	31.944	-0.071	-0.071	0.000	0.000	0.000	0.000
186	E	187	LEU	0	-0.054	-0.023	25.074	0.146	0.146	0.000	0.000	0.000	0.000
187	E	188	SER	0	0.011	0.018	29.630	-0.196	-0.196	0.000	0.000	0.000	0.000
188	E	189	SER	0	-0.002	-0.022	26.427	0.294	0.294	0.000	0.000	0.000	0.000
189	E	190	ARG	1	0.830	0.898	29.098	-10.103	-10.103	0.000	0.000	0.000	0.000
190	E	191	LEU	0	0.016	0.023	28.685	0.362	0.362	0.000	0.000	0.000	0.000
191	E	192	ARG	1	0.830	0.905	30.702	-8.584	-8.584	0.000	0.000	0.000	0.000
192	E	193	VAL	0	-0.012	-0.001	32.249	0.210	0.210	0.000	0.000	0.000	0.000
193	E	194	SER	0	-0.003	-0.015	34.496	-0.194	-0.194	0.000	0.000	0.000	0.000
194	E	195	ALA	0	0.092	0.036	37.582	0.064	0.064	0.000	0.000	0.000	0.000
195	E	196	THR	0	-0.010	-0.010	40.370	-0.029	-0.029	0.000	0.000	0.000	0.000
196	E	197	PHE	0	-0.027	-0.011	32.813	-0.032	-0.032	0.000	0.000	0.000	0.000
197	E	198	TRP	0	0.065	0.033	37.770	0.179	0.179	0.000	0.000	0.000	0.000
198	E	199	GLN	0	0.022	0.009	39.028	-0.138	-0.138	0.000	0.000	0.000	0.000
199	E	200	ASN	0	0.015	0.020	38.125	-0.358	-0.358	0.000	0.000	0.000	0.000
200	E	201	PRO	0	0.023	0.017	39.977	0.195	0.195	0.000	0.000	0.000	0.000
201	E	202	ARG	1	0.839	0.902	38.859	-7.331	-7.331	0.000	0.000	0.000	0.000
202	E	203	ASN	0	-0.073	-0.016	35.582	0.307	0.307	0.000	0.000	0.000	0.000
203	E	204	HIS	0	-0.022	-0.008	33.460	0.032	0.032	0.000	0.000	0.000	0.000
204	E	205	PHE	0	-0.020	-0.033	31.993	0.351	0.351	0.000	0.000	0.000	0.000
205	E	206	ARG	1	0.948	0.970	25.647	-11.480	-11.480	0.000	0.000	0.000	0.000
206	E	208	GLN	0	0.010	0.009	22.228	-0.595	-0.595	0.000	0.000	0.000	0.000
207	E	209	VAL	0	0.028	-0.003	24.673	0.351	0.351	0.000	0.000	0.000	0.000
208	E	210	GLN	0	-0.021	0.003	19.296	-0.727	-0.727	0.000	0.000	0.000	0.000
209	E	211	PHE	0	0.027	0.006	22.821	0.089	0.089	0.000	0.000	0.000	0.000
210	E	212	TYR	0	-0.076	-0.057	17.541	0.485	0.485	0.000	0.000	0.000	0.000
211	E	213	GLY	0	0.056	0.008	22.720	-0.281	-0.281	0.000	0.000	0.000	0.000
212	E	214	LEU	0	-0.069	-0.027	24.851	0.386	0.386	0.000	0.000	0.000	0.000
213	E	215	SER	0	0.011	-0.009	24.034	0.101	0.101	0.000	0.000	0.000	0.000
214	E	216	GLU	-1	-0.906	-0.974	25.490	11.162	11.162	0.000	0.000	0.000	0.000
215	E	217	ASN	0	-0.052	-0.035	25.121	-0.084	-0.084	0.000	0.000	0.000	0.000
216	E	218	ASP	-1	-0.883	-0.906	27.401	11.244	11.244	0.000	0.000	0.000	0.000
217	E	219	GLU	-1	-0.921	-0.955	30.250	8.849	8.849	0.000	0.000	0.000	0.000
218	E	220	TRP	0	-0.035	-0.039	33.871	0.096	0.096	0.000	0.000	0.000	0.000
219	E	221	THR	0	-0.003	-0.003	35.767	-0.052	-0.052	0.000	0.000	0.000	0.000
220	E	222	GLN	0	-0.063	-0.037	38.445	-0.181	-0.181	0.000	0.000	0.000	0.000
221	E	223	ASP	-1	-0.879	-0.924	40.337	7.256	7.256	0.000	0.000	0.000	0.000
222	E	224	ARG	1	0.812	0.905	34.315	-8.783	-8.783	0.000	0.000	0.000	0.000
223	E	225	ALA	0	0.054	0.019	34.829	0.081	0.081	0.000	0.000	0.000	0.000
224	E	226	LYS	1	0.857	0.925	29.630	-10.470	-10.470	0.000	0.000	0.000	0.000
225	E	227	PRO	0	-0.032	0.015	30.837	0.184	0.184	0.000	0.000	0.000	0.000
226	E	228	VAL	0	0.018	-0.011	27.142	0.294	0.294	0.000	0.000	0.000	0.000
227	E	229	THR	0	-0.002	0.005	21.222	-0.171	-0.171	0.000	0.000	0.000	0.000
228	E	230	GLN	0	-0.069	-0.031	24.600	-0.400	-0.400	0.000	0.000	0.000	0.000
229	E	231	ILE	0	0.005	0.007	22.085	0.316	0.316	0.000	0.000	0.000	0.000
230	E	232	VAL	0	0.012	0.026	25.969	-0.384	-0.384	0.000	0.000	0.000	0.000
231	E	233	SER	0	-0.035	-0.042	28.190	0.392	0.392	0.000	0.000	0.000	0.000
232	E	234	ALA	0	0.010	0.024	30.242	-0.294	-0.294	0.000	0.000	0.000	0.000
233	E	235	GLU	-1	-0.881	-0.944	32.370	9.083	9.083	0.000	0.000	0.000	0.000
234	E	236	ALA	0	0.012	0.015	34.521	-0.245	-0.245	0.000	0.000	0.000	0.000
235	E	237	TRP	0	-0.016	-0.007	36.224	0.216	0.216	0.000	0.000	0.000	0.000
236	E	238	GLY	0	0.038	0.020	38.769	-0.082	-0.082	0.000	0.000	0.000	0.000
237	E	239	ARG	1	0.756	0.847	40.180	-7.041	-7.041	0.000	0.000	0.000	0.000
238	E	240	ALA	0	-0.016	0.005	43.941	0.017	0.017	0.000	0.000	0.000	0.000
239	E	241	ASP	-1	-0.866	-0.918	46.492	6.446	6.446	0.000	0.000	0.000	0.000

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