FMO DATABASE

FMODB ID: G6MQ1

Calculation Name: 4EGF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EGF

Chain ID: A

ChEMBL ID:

UniProt ID: A0QXD6

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2975829.850994
FMO2-HF: Nuclear repulsion	2883463.678459
FMO2-HF: Total energy	-92366.172536
FMO2-MP2: Total energy	-92635.344678

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:6:ASP)

Summations of interaction energy for fragment #1(A:6:ASP)

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.
67.625	72.12	0.16	-1.961	-2.695	0.003

Interaction energy analysis for fragmet #1(A:6:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.808 / q_NPA : -0.900

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	8	TYR	0	-0.006	-0.028	3.736	-10.979	-8.093	0.088	-1.199	-1.775	0.010
4	A	9	ALA	0	0.025	0.012	6.554	-3.170	-3.170	0.000	0.000	0.000	0.000
5	A	10	GLY	0	0.013	0.005	9.116	-0.775	-0.775	0.000	0.000	0.000	0.000
6	A	11	VAL	0	0.012	-0.004	11.380	-0.611	-0.611	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.022	-0.008	6.241	-1.017	-1.017	0.000	0.000	0.000	0.000
8	A	13	ARG	1	0.687	0.820	9.570	-25.315	-25.315	0.000	0.000	0.000	0.000
9	A	14	LEU	0	0.006	-0.009	11.704	-1.255	-1.255	0.000	0.000	0.000	0.000
10	A	15	ASP	-1	-0.786	-0.862	14.145	20.743	20.743	0.000	0.000	0.000	0.000
11	A	16	GLY	0	-0.036	-0.012	16.431	-0.906	-0.906	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.852	0.921	16.934	-15.180	-15.180	0.000	0.000	0.000	0.000
13	A	18	ARG	1	0.773	0.861	18.208	-11.658	-11.658	0.000	0.000	0.000	0.000
14	A	19	ALA	0	0.019	0.004	16.849	-0.146	-0.146	0.000	0.000	0.000	0.000
15	A	20	LEU	0	0.010	0.013	18.809	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	21	ILE	0	-0.008	0.001	14.280	0.322	0.322	0.000	0.000	0.000	0.000
17	A	22	THR	0	0.014	-0.014	18.444	-0.331	-0.331	0.000	0.000	0.000	0.000
18	A	23	GLY	0	0.007	0.006	19.187	0.511	0.511	0.000	0.000	0.000	0.000
19	A	24	ALA	0	-0.025	-0.015	16.969	0.375	0.375	0.000	0.000	0.000	0.000
20	A	25	THR	0	-0.038	-0.041	17.054	0.754	0.754	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.934	0.971	17.417	-13.085	-13.085	0.000	0.000	0.000	0.000
22	A	27	GLY	0	0.022	0.000	15.207	0.016	0.016	0.000	0.000	0.000	0.000
23	A	28	ILE	0	0.025	0.000	12.719	0.815	0.815	0.000	0.000	0.000	0.000
24	A	29	GLY	0	0.039	0.029	12.866	0.801	0.801	0.000	0.000	0.000	0.000
25	A	30	ALA	0	0.001	0.003	14.210	0.393	0.393	0.000	0.000	0.000	0.000
26	A	31	ASP	-1	-0.824	-0.887	7.850	28.594	28.594	0.000	0.000	0.000	0.000
27	A	32	ILE	0	0.041	0.021	9.181	1.622	1.622	0.000	0.000	0.000	0.000
28	A	33	ALA	0	0.004	0.004	10.833	0.526	0.526	0.000	0.000	0.000	0.000
29	A	34	ARG	1	0.859	0.914	8.926	-23.205	-23.205	0.000	0.000	0.000	0.000
30	A	35	ALA	0	-0.005	0.006	6.730	1.324	1.324	0.000	0.000	0.000	0.000
31	A	36	PHE	0	0.032	-0.013	7.737	0.560	0.560	0.000	0.000	0.000	0.000
32	A	37	ALA	0	-0.009	0.007	11.044	-0.398	-0.398	0.000	0.000	0.000	0.000
33	A	38	ALA	0	-0.012	0.006	7.576	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	39	ALA	0	-0.013	-0.009	8.972	1.053	1.053	0.000	0.000	0.000	0.000
35	A	40	GLY	0	0.023	0.013	10.209	-1.027	-1.027	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.034	0.001	13.495	-1.522	-1.522	0.000	0.000	0.000	0.000
37	A	42	ARG	1	0.802	0.893	15.468	-13.245	-13.245	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.001	-0.005	14.509	-0.322	-0.322	0.000	0.000	0.000	0.000
39	A	44	VAL	0	0.002	0.004	18.715	-0.648	-0.648	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.002	0.007	16.998	0.291	0.291	0.000	0.000	0.000	0.000
41	A	46	SER	0	0.043	0.011	20.758	-0.482	-0.482	0.000	0.000	0.000	0.000
42	A	47	GLY	0	0.008	-0.016	21.900	0.582	0.582	0.000	0.000	0.000	0.000
43	A	48	ARG	1	0.860	0.918	24.216	-9.908	-9.908	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.798	-0.876	26.212	9.905	9.905	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.061	0.015	26.085	0.414	0.414	0.000	0.000	0.000	0.000
46	A	51	SER	0	-0.083	-0.056	26.600	0.377	0.377	0.000	0.000	0.000	0.000
47	A	52	GLU	-1	-0.869	-0.918	22.660	12.692	12.692	0.000	0.000	0.000	0.000
48	A	53	LEU	0	-0.010	0.001	21.617	0.641	0.641	0.000	0.000	0.000	0.000
49	A	54	ASP	-1	-0.824	-0.895	22.011	12.129	12.129	0.000	0.000	0.000	0.000
50	A	55	ALA	0	-0.064	-0.024	21.858	0.190	0.190	0.000	0.000	0.000	0.000
51	A	56	ALA	0	0.016	0.007	17.907	0.621	0.621	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.842	0.901	18.072	-11.304	-11.304	0.000	0.000	0.000	0.000
53	A	58	ARG	1	0.914	0.959	19.864	-12.029	-12.029	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.026	0.025	15.963	0.311	0.311	0.000	0.000	0.000	0.000
55	A	60	LEU	0	0.016	-0.002	13.045	1.042	1.042	0.000	0.000	0.000	0.000
56	A	61	GLY	0	0.009	0.013	15.881	0.585	0.585	0.000	0.000	0.000	0.000
57	A	62	GLU	-1	-0.956	-0.981	17.050	16.863	16.863	0.000	0.000	0.000	0.000
58	A	63	GLN	0	-0.107	-0.062	12.237	1.492	1.492	0.000	0.000	0.000	0.000
59	A	64	PHE	0	-0.028	-0.024	8.759	2.129	2.129	0.000	0.000	0.000	0.000
60	A	65	GLY	0	-0.006	0.019	13.933	-0.182	-0.182	0.000	0.000	0.000	0.000
61	A	66	THR	0	-0.046	-0.022	14.998	-0.353	-0.353	0.000	0.000	0.000	0.000
62	A	67	ASP	-1	-0.788	-0.870	17.417	12.689	12.689	0.000	0.000	0.000	0.000
63	A	68	VAL	0	-0.001	-0.009	18.127	0.321	0.321	0.000	0.000	0.000	0.000
64	A	69	HIS	0	0.027	0.016	20.876	-0.671	-0.671	0.000	0.000	0.000	0.000
65	A	70	THR	0	-0.043	-0.025	22.496	0.346	0.346	0.000	0.000	0.000	0.000
66	A	71	VAL	0	-0.014	-0.014	24.573	-0.484	-0.484	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.005	-0.005	26.385	0.180	0.180	0.000	0.000	0.000	0.000
68	A	73	ILE	0	-0.025	-0.015	27.448	-0.370	-0.370	0.000	0.000	0.000	0.000
69	A	74	ASP	-1	-0.797	-0.885	28.245	9.822	9.822	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.022	-0.025	25.401	-0.212	-0.212	0.000	0.000	0.000	0.000
71	A	76	ALA	0	-0.004	0.004	29.524	-0.057	-0.057	0.000	0.000	0.000	0.000
72	A	77	GLU	-1	-0.871	-0.927	32.018	7.828	7.828	0.000	0.000	0.000	0.000
73	A	78	PRO	0	-0.017	-0.011	34.166	0.192	0.192	0.000	0.000	0.000	0.000
74	A	79	ASP	-1	-0.857	-0.920	35.761	8.268	8.268	0.000	0.000	0.000	0.000
75	A	80	ALA	0	0.054	0.035	31.176	0.162	0.162	0.000	0.000	0.000	0.000
76	A	81	PRO	0	-0.017	-0.017	29.569	0.255	0.255	0.000	0.000	0.000	0.000
77	A	82	ALA	0	0.000	0.005	30.252	0.192	0.192	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.812	-0.873	31.967	8.788	8.788	0.000	0.000	0.000	0.000
79	A	84	LEU	0	-0.015	-0.007	24.647	0.157	0.157	0.000	0.000	0.000	0.000
80	A	85	ALA	0	0.022	0.005	27.893	0.281	0.281	0.000	0.000	0.000	0.000
81	A	86	ARG	1	0.829	0.916	28.999	-8.474	-8.474	0.000	0.000	0.000	0.000
82	A	87	ARG	1	0.905	0.928	29.436	-9.437	-9.437	0.000	0.000	0.000	0.000
83	A	88	ALA	0	-0.021	-0.010	24.631	0.210	0.210	0.000	0.000	0.000	0.000
84	A	89	ALA	0	0.001	0.013	26.099	0.275	0.275	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.917	-0.991	28.414	9.120	9.120	0.000	0.000	0.000	0.000
86	A	91	ALA	0	-0.058	-0.015	25.585	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	92	PHE	0	-0.047	-0.031	21.538	0.182	0.182	0.000	0.000	0.000	0.000
88	A	93	GLY	0	-0.001	0.012	26.652	0.036	0.036	0.000	0.000	0.000	0.000
89	A	94	GLY	0	-0.018	-0.009	27.372	-0.223	-0.223	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.019	-0.029	22.165	0.303	0.303	0.000	0.000	0.000	0.000
91	A	96	ASP	-1	-0.760	-0.831	20.038	13.198	13.198	0.000	0.000	0.000	0.000
92	A	97	VAL	0	-0.010	-0.019	16.011	0.197	0.197	0.000	0.000	0.000	0.000
93	A	98	LEU	0	-0.006	0.011	19.430	-0.261	-0.261	0.000	0.000	0.000	0.000
94	A	99	VAL	0	0.018	0.007	14.678	0.130	0.130	0.000	0.000	0.000	0.000
95	A	100	ASN	0	0.014	-0.008	17.783	-0.369	-0.369	0.000	0.000	0.000	0.000
96	A	101	ASN	0	-0.058	-0.031	16.979	0.296	0.296	0.000	0.000	0.000	0.000
97	A	102	ALA	0	0.031	0.036	19.093	-0.344	-0.344	0.000	0.000	0.000	0.000
98	A	103	GLY	0	0.015	-0.015	21.641	0.340	0.340	0.000	0.000	0.000	0.000
99	A	104	ILE	0	-0.056	0.003	23.060	0.097	0.097	0.000	0.000	0.000	0.000
100	A	105	SER	0	0.006	-0.021	25.712	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	106	HIS	0	0.025	0.022	27.642	0.047	0.047	0.000	0.000	0.000	0.000
102	A	107	PRO	0	-0.053	-0.009	29.059	-0.150	-0.150	0.000	0.000	0.000	0.000
103	A	108	GLN	0	0.021	-0.003	31.396	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	109	PRO	0	0.051	0.032	35.113	0.091	0.091	0.000	0.000	0.000	0.000
105	A	110	VAL	0	-0.012	-0.008	36.909	-0.106	-0.106	0.000	0.000	0.000	0.000
106	A	111	VAL	0	-0.040	-0.014	38.204	-0.097	-0.097	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.886	-0.935	39.595	7.104	7.104	0.000	0.000	0.000	0.000
108	A	113	THR	0	-0.084	-0.056	37.133	0.199	0.199	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.781	-0.889	38.357	7.299	7.299	0.000	0.000	0.000	0.000
110	A	115	PRO	0	0.012	0.000	38.357	0.205	0.205	0.000	0.000	0.000	0.000
111	A	116	GLN	0	0.015	0.008	38.597	0.050	0.050	0.000	0.000	0.000	0.000
112	A	117	LEU	0	-0.025	-0.009	34.603	0.233	0.233	0.000	0.000	0.000	0.000
113	A	118	PHE	0	0.011	0.009	33.880	0.376	0.376	0.000	0.000	0.000	0.000
114	A	119	ASP	-1	-0.873	-0.945	34.151	7.905	7.905	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.019	-0.008	33.107	0.184	0.184	0.000	0.000	0.000	0.000
116	A	121	THR	0	-0.063	-0.045	28.913	0.393	0.393	0.000	0.000	0.000	0.000
117	A	122	ILE	0	-0.010	-0.008	29.808	0.356	0.356	0.000	0.000	0.000	0.000
118	A	123	ALA	0	-0.027	-0.010	31.244	0.176	0.176	0.000	0.000	0.000	0.000
119	A	124	VAL	0	-0.003	-0.010	26.430	0.155	0.155	0.000	0.000	0.000	0.000
120	A	125	ASN	0	-0.036	-0.035	25.749	0.556	0.556	0.000	0.000	0.000	0.000
121	A	126	LEU	0	-0.024	0.003	26.233	0.247	0.247	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.827	0.890	28.754	-8.557	-8.557	0.000	0.000	0.000	0.000
123	A	128	ALA	0	0.024	0.019	28.472	-0.048	-0.048	0.000	0.000	0.000	0.000
124	A	129	PRO	0	0.026	0.017	24.449	0.031	0.031	0.000	0.000	0.000	0.000
125	A	130	ALA	0	0.031	0.026	26.364	0.163	0.163	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.023	-0.001	28.610	-0.111	-0.111	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.007	0.008	24.375	-0.068	-0.068	0.000	0.000	0.000	0.000
128	A	133	ALA	0	0.023	0.004	24.938	0.074	0.074	0.000	0.000	0.000	0.000
129	A	134	SER	0	-0.027	-0.017	26.479	-0.082	-0.082	0.000	0.000	0.000	0.000
130	A	135	ALA	0	-0.037	-0.013	29.937	-0.149	-0.149	0.000	0.000	0.000	0.000
131	A	136	VAL	0	0.019	-0.005	24.424	-0.100	-0.100	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.056	0.025	27.167	0.082	0.082	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.928	0.961	28.000	-8.467	-8.467	0.000	0.000	0.000	0.000
134	A	139	ALA	0	-0.030	-0.014	29.030	-0.203	-0.203	0.000	0.000	0.000	0.000
135	A	140	MET	0	-0.009	0.009	22.297	-0.082	-0.082	0.000	0.000	0.000	0.000
136	A	141	VAL	0	-0.027	-0.014	28.078	-0.064	-0.064	0.000	0.000	0.000	0.000
137	A	142	ALA	0	-0.088	-0.040	31.008	-0.175	-0.175	0.000	0.000	0.000	0.000
138	A	143	ALA	0	-0.011	0.000	29.016	-0.172	-0.172	0.000	0.000	0.000	0.000
139	A	144	GLY	0	-0.005	0.003	30.597	-0.057	-0.057	0.000	0.000	0.000	0.000
140	A	145	GLU	-1	-0.887	-0.926	25.749	11.505	11.505	0.000	0.000	0.000	0.000
141	A	146	GLY	0	-0.011	0.018	24.981	0.418	0.418	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.019	-0.016	22.006	-0.088	-0.088	0.000	0.000	0.000	0.000
143	A	148	ALA	0	-0.046	-0.008	17.853	0.114	0.114	0.000	0.000	0.000	0.000
144	A	149	ILE	0	0.011	-0.005	19.891	-0.042	-0.042	0.000	0.000	0.000	0.000
145	A	150	ILE	0	0.001	0.001	14.228	0.023	0.023	0.000	0.000	0.000	0.000
146	A	151	THR	0	-0.013	-0.016	17.976	0.136	0.136	0.000	0.000	0.000	0.000
147	A	152	VAL	0	0.009	0.004	15.693	0.481	0.481	0.000	0.000	0.000	0.000
148	A	153	ALA	0	0.044	0.022	18.038	-0.540	-0.540	0.000	0.000	0.000	0.000
149	A	154	SER	0	-0.030	-0.038	19.096	0.055	0.055	0.000	0.000	0.000	0.000
150	A	155	ALA	0	0.039	0.016	19.567	-0.377	-0.377	0.000	0.000	0.000	0.000
151	A	156	ALA	0	-0.006	-0.004	21.051	-0.466	-0.466	0.000	0.000	0.000	0.000
152	A	157	ALA	0	-0.002	0.001	23.042	-0.437	-0.437	0.000	0.000	0.000	0.000
153	A	158	LEU	0	-0.035	-0.020	20.785	-0.159	-0.159	0.000	0.000	0.000	0.000
154	A	159	ALA	0	-0.009	0.000	24.838	-0.292	-0.292	0.000	0.000	0.000	0.000
155	A	160	PRO	0	-0.022	-0.003	26.675	0.177	0.177	0.000	0.000	0.000	0.000
156	A	161	LEU	0	0.022	-0.003	25.264	0.128	0.128	0.000	0.000	0.000	0.000
157	A	162	PRO	0	0.039	0.008	29.045	-0.177	-0.177	0.000	0.000	0.000	0.000
158	A	163	ASP	-1	-0.864	-0.920	30.672	9.152	9.152	0.000	0.000	0.000	0.000
159	A	164	HIS	0	-0.053	-0.038	26.717	0.292	0.292	0.000	0.000	0.000	0.000
160	A	165	TYR	0	0.046	0.029	30.113	0.164	0.164	0.000	0.000	0.000	0.000
161	A	166	ALA	0	0.072	0.045	32.048	0.040	0.040	0.000	0.000	0.000	0.000
162	A	167	TYR	0	0.012	0.011	21.551	0.192	0.192	0.000	0.000	0.000	0.000
163	A	168	CYS	0	-0.027	-0.009	27.288	0.192	0.192	0.000	0.000	0.000	0.000
164	A	169	THR	0	-0.024	-0.014	28.335	0.064	0.064	0.000	0.000	0.000	0.000
165	A	170	SER	0	-0.040	-0.033	27.994	0.118	0.118	0.000	0.000	0.000	0.000
166	A	171	LYS	1	0.862	0.918	20.705	-12.806	-12.806	0.000	0.000	0.000	0.000
167	A	172	ALA	0	0.022	0.018	25.343	0.250	0.250	0.000	0.000	0.000	0.000
168	A	173	GLY	0	0.001	0.003	27.366	-0.063	-0.063	0.000	0.000	0.000	0.000
169	A	174	LEU	0	-0.028	-0.013	23.395	-0.050	-0.050	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.016	0.002	22.370	0.151	0.151	0.000	0.000	0.000	0.000
171	A	176	MET	0	-0.023	0.007	24.834	0.065	0.065	0.000	0.000	0.000	0.000
172	A	177	ALA	0	0.015	-0.001	27.581	-0.067	-0.067	0.000	0.000	0.000	0.000
173	A	178	THR	0	0.004	0.001	21.790	-0.137	-0.137	0.000	0.000	0.000	0.000
174	A	179	LYS	1	0.807	0.890	23.550	-11.359	-11.359	0.000	0.000	0.000	0.000
175	A	180	VAL	0	-0.017	0.007	26.832	-0.144	-0.144	0.000	0.000	0.000	0.000
176	A	181	LEU	0	0.025	0.007	25.780	-0.092	-0.092	0.000	0.000	0.000	0.000
177	A	182	ALA	0	0.015	0.023	24.692	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	183	ARG	1	0.903	0.956	26.296	-8.644	-8.644	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.954	-0.984	29.933	8.433	8.433	0.000	0.000	0.000	0.000
180	A	185	LEU	0	-0.003	-0.011	27.146	-0.159	-0.159	0.000	0.000	0.000	0.000
181	A	186	GLY	0	0.044	0.041	26.217	0.131	0.131	0.000	0.000	0.000	0.000
182	A	187	PRO	0	-0.090	-0.055	27.239	0.123	0.123	0.000	0.000	0.000	0.000
183	A	188	HIS	0	-0.021	-0.001	29.328	-0.166	-0.166	0.000	0.000	0.000	0.000
184	A	189	GLY	0	0.022	0.016	25.830	0.122	0.122	0.000	0.000	0.000	0.000
185	A	190	ILE	0	-0.063	-0.023	23.806	0.480	0.480	0.000	0.000	0.000	0.000
186	A	191	ARG	1	0.823	0.921	16.203	-15.616	-15.616	0.000	0.000	0.000	0.000
187	A	192	ALA	0	0.007	0.013	20.434	0.504	0.504	0.000	0.000	0.000	0.000
188	A	193	ASN	0	-0.024	-0.033	17.862	-0.484	-0.484	0.000	0.000	0.000	0.000
189	A	194	SER	0	-0.005	-0.035	18.505	-0.158	-0.158	0.000	0.000	0.000	0.000
190	A	195	VAL	0	-0.001	0.019	12.710	0.415	0.415	0.000	0.000	0.000	0.000
191	A	196	CYS	0	-0.044	-0.029	15.858	-0.670	-0.670	0.000	0.000	0.000	0.000
192	A	197	PRO	0	0.042	0.027	14.175	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	198	THR	0	0.003	0.027	16.136	-1.217	-1.217	0.000	0.000	0.000	0.000
194	A	199	VAL	0	0.006	0.011	17.781	0.244	0.244	0.000	0.000	0.000	0.000
195	A	200	VAL	0	0.024	0.012	12.763	0.706	0.706	0.000	0.000	0.000	0.000
196	A	201	LEU	0	-0.011	0.006	14.090	-0.815	-0.815	0.000	0.000	0.000	0.000
197	A	202	THR	0	-0.016	-0.009	13.893	0.632	0.632	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-0.818	-0.916	15.252	15.446	15.446	0.000	0.000	0.000	0.000
199	A	204	MET	0	-0.046	-0.041	17.909	-0.642	-0.642	0.000	0.000	0.000	0.000
200	A	205	GLY	0	0.016	0.014	18.554	-0.602	-0.602	0.000	0.000	0.000	0.000
201	A	206	GLN	0	0.024	-0.011	17.955	0.071	0.071	0.000	0.000	0.000	0.000
202	A	207	ARG	1	0.931	0.977	19.825	-13.460	-13.460	0.000	0.000	0.000	0.000
203	A	208	VAL	0	-0.031	-0.013	22.797	-0.488	-0.488	0.000	0.000	0.000	0.000
204	A	209	TRP	0	-0.003	-0.009	21.576	-0.604	-0.604	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.059	0.032	23.056	0.338	0.338	0.000	0.000	0.000	0.000
206	A	211	ASP	-1	-0.887	-0.934	24.221	9.893	9.893	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.814	-0.898	25.185	12.064	12.064	0.000	0.000	0.000	0.000
208	A	213	ALA	0	-0.050	-0.021	27.678	-0.042	-0.042	0.000	0.000	0.000	0.000
209	A	214	LYS	1	0.853	0.932	26.460	-10.968	-10.968	0.000	0.000	0.000	0.000
210	A	215	SER	0	-0.048	-0.050	23.475	0.111	0.111	0.000	0.000	0.000	0.000
211	A	216	ALA	0	0.047	0.030	25.105	0.237	0.237	0.000	0.000	0.000	0.000
212	A	217	PRO	0	-0.032	-0.022	26.713	0.121	0.121	0.000	0.000	0.000	0.000
213	A	218	MET	0	-0.046	-0.007	22.532	-0.151	-0.151	0.000	0.000	0.000	0.000
214	A	219	ILE	0	0.005	-0.004	21.165	0.375	0.375	0.000	0.000	0.000	0.000
215	A	220	ALA	0	-0.006	-0.001	23.016	0.222	0.222	0.000	0.000	0.000	0.000
216	A	221	ARG	1	0.813	0.912	24.698	-11.433	-11.433	0.000	0.000	0.000	0.000
217	A	222	ILE	0	-0.039	-0.012	18.154	0.072	0.072	0.000	0.000	0.000	0.000
218	A	223	PRO	0	-0.002	0.007	20.266	0.143	0.143	0.000	0.000	0.000	0.000
219	A	224	LEU	0	-0.036	-0.013	14.240	0.125	0.125	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.004	0.004	17.746	0.618	0.618	0.000	0.000	0.000	0.000
221	A	226	ARG	1	0.736	0.830	10.634	-22.662	-22.662	0.000	0.000	0.000	0.000
222	A	227	PHE	0	0.012	0.002	16.954	-0.128	-0.128	0.000	0.000	0.000	0.000
223	A	228	ALA	0	0.034	0.031	12.260	0.893	0.893	0.000	0.000	0.000	0.000
224	A	229	VAL	0	0.002	-0.006	8.396	-1.306	-1.306	0.000	0.000	0.000	0.000
225	A	230	PRO	0	-0.027	-0.030	9.475	0.640	0.640	0.000	0.000	0.000	0.000
226	A	231	HIS	0	0.027	0.004	4.234	-2.719	-2.437	-0.001	-0.029	-0.252	0.000
227	A	232	GLU	-1	-0.717	-0.805	6.199	25.262	25.262	0.000	0.000	0.000	0.000
228	A	233	VAL	0	-0.033	-0.023	7.520	-1.584	-1.584	0.000	0.000	0.000	0.000
229	A	234	SER	0	-0.017	-0.040	6.474	-1.841	-1.841	0.000	0.000	0.000	0.000
230	A	235	ASP	-1	-0.787	-0.861	3.105	40.619	41.946	0.073	-0.733	-0.668	-0.007
231	A	236	ALA	0	-0.008	0.004	5.804	-1.251	-1.251	0.000	0.000	0.000	0.000
232	A	237	VAL	0	-0.021	-0.016	9.266	-1.427	-1.427	0.000	0.000	0.000	0.000
233	A	238	VAL	0	0.029	0.011	7.341	-1.235	-1.235	0.000	0.000	0.000	0.000
234	A	239	TRP	0	-0.029	-0.009	8.458	-1.223	-1.223	0.000	0.000	0.000	0.000
235	A	240	LEU	0	0.011	0.004	9.917	-1.253	-1.253	0.000	0.000	0.000	0.000
236	A	241	ALA	0	0.012	0.010	12.629	-1.236	-1.236	0.000	0.000	0.000	0.000
237	A	242	SER	0	-0.050	-0.025	11.398	-0.537	-0.537	0.000	0.000	0.000	0.000
238	A	243	ASP	-1	-0.843	-0.929	13.479	15.362	15.362	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.063	-0.028	11.810	-0.700	-0.700	0.000	0.000	0.000	0.000
240	A	245	ALA	0	-0.011	0.005	13.697	-0.257	-0.257	0.000	0.000	0.000	0.000
241	A	246	SER	0	0.005	-0.014	15.423	-1.047	-1.047	0.000	0.000	0.000	0.000
242	A	247	MET	0	-0.040	-0.013	18.814	-0.716	-0.716	0.000	0.000	0.000	0.000
243	A	248	ILE	0	-0.062	-0.018	16.153	-0.466	-0.466	0.000	0.000	0.000	0.000
244	A	249	ASN	0	0.037	-0.004	19.329	0.337	0.337	0.000	0.000	0.000	0.000
245	A	250	GLY	0	0.015	0.006	21.933	-0.323	-0.323	0.000	0.000	0.000	0.000
246	A	251	VAL	0	-0.046	-0.015	18.299	-0.296	-0.296	0.000	0.000	0.000	0.000
247	A	252	ASP	-1	-0.759	-0.853	19.021	12.434	12.434	0.000	0.000	0.000	0.000
248	A	253	ILE	0	0.010	-0.005	12.746	-0.053	-0.053	0.000	0.000	0.000	0.000
249	A	254	PRO	0	-0.012	-0.001	15.464	0.442	0.442	0.000	0.000	0.000	0.000
250	A	255	VAL	0	-0.012	-0.002	11.022	0.770	0.770	0.000	0.000	0.000	0.000
251	A	256	ASP	-1	-0.752	-0.894	13.811	14.840	14.840	0.000	0.000	0.000	0.000
252	A	257	GLY	0	0.053	0.027	15.111	-0.550	-0.550	0.000	0.000	0.000	0.000
253	A	258	GLY	0	0.034	0.005	16.377	-0.402	-0.402	0.000	0.000	0.000	0.000
254	A	259	TYR	0	-0.008	-0.007	19.445	-0.799	-0.799	0.000	0.000	0.000	0.000
255	A	260	THR	0	-0.049	-0.065	20.168	-0.684	-0.684	0.000	0.000	0.000	0.000
256	A	261	MET	0	-0.036	0.004	21.465	-0.259	-0.259	0.000	0.000	0.000	0.000
257	A	262	GLY	0	-0.035	0.001	24.190	-0.346	-0.346	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASP)