FMO DATABASE

FMODB ID: LZ6K9

Calculation Name: 5FYA-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 5FYA

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9HYQ6

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	253
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3126948.416587
FMO2-HF: Nuclear repulsion	3032961.75327
FMO2-HF: Total energy	-93986.663317
FMO2-MP2: Total energy	-94261.053907

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:23:PRO)

Summations of interaction energy for fragment #1(A:23:PRO)

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.
-8.58	-3.003	1.406	-2.93	-4.053	-0.021

Interaction energy analysis for fragmet #1(A:23:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.031

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	25	ILE	0	0.053	0.023	3.807	-0.628	0.864	-0.009	-0.532	-0.951	0.002
4	A	26	GLY	0	-0.003	0.011	5.563	0.664	0.664	0.000	0.000	0.000	0.000
5	A	27	LEU	0	-0.024	-0.021	8.928	-0.015	-0.015	0.000	0.000	0.000	0.000
6	A	28	VAL	0	-0.006	-0.006	11.867	0.113	0.113	0.000	0.000	0.000	0.000
7	A	29	LEU	0	-0.013	0.002	14.673	0.015	0.015	0.000	0.000	0.000	0.000
8	A	30	SER	0	0.037	0.013	18.034	0.032	0.032	0.000	0.000	0.000	0.000
9	A	31	GLY	0	0.037	0.023	20.771	0.003	0.003	0.000	0.000	0.000	0.000
10	A	32	GLY	0	-0.043	-0.020	24.269	0.000	0.000	0.000	0.000	0.000	0.000
11	A	33	ALA	0	0.005	-0.021	27.319	0.003	0.003	0.000	0.000	0.000	0.000
12	A	34	ALA	0	0.021	0.021	28.653	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	35	ARG	1	0.818	0.886	26.954	0.182	0.182	0.000	0.000	0.000	0.000
14	A	36	GLY	0	0.025	0.014	24.447	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	37	LEU	0	0.024	0.002	24.158	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	38	ALA	0	-0.012	-0.005	23.784	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	39	HIS	0	-0.005	-0.019	20.204	-0.042	-0.042	0.000	0.000	0.000	0.000
18	A	40	ILE	0	0.015	0.015	20.063	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	41	GLY	0	0.020	0.018	21.048	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	42	VAL	0	-0.021	-0.016	15.944	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	43	LEU	0	0.000	0.001	16.221	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	44	LYS	1	0.822	0.886	17.116	0.233	0.233	0.000	0.000	0.000	0.000
23	A	45	ALA	0	-0.005	-0.003	17.341	0.008	0.008	0.000	0.000	0.000	0.000
24	A	46	LEU	0	-0.009	-0.008	11.395	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	47	ASP	-1	-0.797	-0.895	13.506	-0.585	-0.585	0.000	0.000	0.000	0.000
26	A	48	GLU	-1	-0.946	-0.935	15.504	-0.298	-0.298	0.000	0.000	0.000	0.000
27	A	49	GLN	0	-0.062	-0.041	12.853	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	50	GLY	0	-0.020	0.004	12.264	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	51	ILE	0	-0.040	-0.018	7.679	-0.151	-0.151	0.000	0.000	0.000	0.000
30	A	52	GLN	0	-0.026	-0.017	7.379	0.114	0.114	0.000	0.000	0.000	0.000
31	A	53	ILE	0	0.004	0.003	7.724	-0.486	-0.486	0.000	0.000	0.000	0.000
32	A	54	ASP	-1	-0.797	-0.893	5.920	-2.190	-2.190	0.000	0.000	0.000	0.000
33	A	55	ALA	0	-0.019	-0.015	9.324	0.277	0.277	0.000	0.000	0.000	0.000
34	A	56	ILE	0	-0.002	0.019	11.663	-0.111	-0.111	0.000	0.000	0.000	0.000
35	A	57	ALA	0	0.009	0.004	14.390	0.090	0.090	0.000	0.000	0.000	0.000
36	A	58	GLY	0	0.024	0.012	16.507	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	59	THR	0	-0.002	-0.015	19.637	0.027	0.027	0.000	0.000	0.000	0.000
38	A	60	SER	0	0.066	0.032	23.070	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	61	MET	0	0.001	0.014	25.295	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	62	GLY	0	0.018	0.017	21.473	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	63	ALA	0	-0.033	-0.026	20.893	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	64	VAL	0	-0.008	-0.013	22.595	0.002	0.002	0.000	0.000	0.000	0.000
43	A	65	VAL	0	-0.009	-0.006	20.915	0.001	0.001	0.000	0.000	0.000	0.000
44	A	66	GLY	0	0.049	0.019	18.960	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	67	GLY	0	0.023	0.006	19.253	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	68	LEU	0	-0.035	-0.025	21.621	0.013	0.013	0.000	0.000	0.000	0.000
47	A	69	TYR	0	-0.029	-0.035	14.936	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	70	ALA	0	0.004	0.020	17.805	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	71	SER	0	-0.103	-0.069	18.809	0.031	0.031	0.000	0.000	0.000	0.000
50	A	72	GLY	0	0.015	0.002	20.402	0.029	0.029	0.000	0.000	0.000	0.000
51	A	73	TYR	0	-0.093	-0.033	21.403	0.010	0.010	0.000	0.000	0.000	0.000
52	A	74	THR	0	0.013	-0.026	20.910	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	75	PRO	0	0.060	0.016	19.126	0.027	0.027	0.000	0.000	0.000	0.000
54	A	76	ALA	0	0.006	0.004	22.041	0.019	0.019	0.000	0.000	0.000	0.000
55	A	77	GLU	-1	-0.866	-0.909	25.039	-0.175	-0.175	0.000	0.000	0.000	0.000
56	A	78	LEU	0	0.016	0.009	22.130	0.014	0.014	0.000	0.000	0.000	0.000
57	A	79	GLU	-1	-0.857	-0.907	25.915	-0.218	-0.218	0.000	0.000	0.000	0.000
58	A	80	ARG	1	0.898	0.951	27.482	0.170	0.170	0.000	0.000	0.000	0.000
59	A	81	ILE	0	0.045	0.027	28.216	0.009	0.009	0.000	0.000	0.000	0.000
60	A	82	ALA	0	-0.026	-0.020	28.845	0.009	0.009	0.000	0.000	0.000	0.000
61	A	83	LEU	0	-0.082	-0.056	30.899	0.010	0.010	0.000	0.000	0.000	0.000
62	A	84	GLU	-1	-0.954	-0.969	33.310	-0.124	-0.124	0.000	0.000	0.000	0.000
63	A	85	MET	0	-0.040	-0.002	33.769	0.009	0.009	0.000	0.000	0.000	0.000
64	A	86	ASP	-1	-0.887	-0.949	35.793	-0.095	-0.095	0.000	0.000	0.000	0.000
65	A	87	TRP	0	-0.007	-0.036	30.447	0.001	0.001	0.000	0.000	0.000	0.000
66	A	88	GLN	0	-0.070	-0.039	37.581	0.003	0.003	0.000	0.000	0.000	0.000
67	A	89	GLN	0	-0.016	0.020	40.977	0.001	0.001	0.000	0.000	0.000	0.000
68	A	90	ALA	0	-0.004	0.008	37.802	0.004	0.004	0.000	0.000	0.000	0.000
69	A	127	LEU	0	-0.006	-0.016	46.723	0.001	0.001	0.000	0.000	0.000	0.000
70	A	128	PRO	0	0.024	0.005	45.730	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	129	LEU	0	0.077	0.046	43.643	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	130	GLY	0	0.056	0.034	41.264	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	131	VAL	0	-0.005	-0.013	40.592	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	132	ILE	0	0.004	0.010	41.824	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	133	GLN	0	0.008	-0.004	39.164	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	134	GLY	0	0.028	0.018	37.319	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	135	GLN	0	-0.037	-0.027	37.422	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	136	ASN	0	-0.001	-0.006	38.841	0.001	0.001	0.000	0.000	0.000	0.000
79	A	137	LEU	0	-0.002	0.011	31.680	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	138	ALA	0	-0.020	-0.020	34.269	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	139	MET	0	-0.011	-0.002	35.006	0.000	0.000	0.000	0.000	0.000	0.000
82	A	140	VAL	0	0.021	0.017	32.886	0.000	0.000	0.000	0.000	0.000	0.000
83	A	141	LEU	0	0.000	-0.007	28.739	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	142	GLU	-1	-0.839	-0.930	31.250	-0.104	-0.104	0.000	0.000	0.000	0.000
85	A	143	SER	0	-0.057	-0.018	33.179	0.004	0.004	0.000	0.000	0.000	0.000
86	A	144	LEU	0	-0.028	-0.009	29.487	0.001	0.001	0.000	0.000	0.000	0.000
87	A	145	LEU	0	0.017	0.026	25.733	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	146	VAL	0	0.061	0.050	29.250	0.005	0.005	0.000	0.000	0.000	0.000
89	A	147	HIS	0	-0.020	-0.004	24.298	0.023	0.023	0.000	0.000	0.000	0.000
90	A	148	THR	0	-0.039	-0.023	25.024	0.000	0.000	0.000	0.000	0.000	0.000
91	A	149	SER	0	-0.010	-0.025	27.709	0.005	0.005	0.000	0.000	0.000	0.000
92	A	150	ASP	-1	-0.956	-0.966	29.210	-0.064	-0.064	0.000	0.000	0.000	0.000
93	A	151	ASN	0	-0.027	-0.010	23.116	0.002	0.002	0.000	0.000	0.000	0.000
94	A	152	ARG	1	0.838	0.899	26.166	0.073	0.073	0.000	0.000	0.000	0.000
95	A	153	ASP	-1	-0.820	-0.897	20.961	-0.080	-0.080	0.000	0.000	0.000	0.000
96	A	154	PHE	0	0.046	0.013	20.526	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	155	ASP	-1	-0.766	-0.855	16.600	-0.235	-0.235	0.000	0.000	0.000	0.000
98	A	156	LYS	1	0.782	0.878	17.206	0.033	0.033	0.000	0.000	0.000	0.000
99	A	157	LEU	0	-0.057	-0.003	19.108	0.019	0.019	0.000	0.000	0.000	0.000
100	A	158	ALA	0	0.010	0.011	17.836	0.006	0.006	0.000	0.000	0.000	0.000
101	A	159	ILE	0	0.012	0.007	12.761	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	160	PRO	0	-0.020	0.011	13.062	0.031	0.031	0.000	0.000	0.000	0.000
103	A	161	PHE	0	0.029	0.017	15.305	-0.061	-0.061	0.000	0.000	0.000	0.000
104	A	162	ARG	1	0.771	0.833	17.058	0.288	0.288	0.000	0.000	0.000	0.000
105	A	163	ALA	0	0.008	0.015	19.262	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	164	VAL	0	-0.003	-0.003	20.963	0.023	0.023	0.000	0.000	0.000	0.000
107	A	165	SER	0	0.041	0.022	23.755	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	166	THR	0	-0.056	-0.045	27.450	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	167	ASP	-1	-0.775	-0.867	30.048	-0.074	-0.074	0.000	0.000	0.000	0.000
110	A	168	ILE	0	-0.045	-0.030	32.792	0.001	0.001	0.000	0.000	0.000	0.000
111	A	169	ALA	0	-0.037	-0.012	35.675	0.004	0.004	0.000	0.000	0.000	0.000
112	A	170	THR	0	-0.058	-0.072	33.969	0.002	0.002	0.000	0.000	0.000	0.000
113	A	171	GLY	0	-0.018	-0.004	33.219	0.001	0.001	0.000	0.000	0.000	0.000
114	A	172	GLU	-1	-0.819	-0.843	29.975	-0.077	-0.077	0.000	0.000	0.000	0.000
115	A	173	LYS	1	0.858	0.920	21.156	0.192	0.192	0.000	0.000	0.000	0.000
116	A	174	VAL	0	-0.014	-0.004	26.915	0.009	0.009	0.000	0.000	0.000	0.000
117	A	175	VAL	0	0.011	0.006	20.326	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	176	PHE	0	-0.018	-0.013	23.652	0.019	0.019	0.000	0.000	0.000	0.000
119	A	177	ARG	1	1.031	0.999	20.494	0.062	0.062	0.000	0.000	0.000	0.000
120	A	178	LYS	1	0.900	0.958	21.999	0.082	0.082	0.000	0.000	0.000	0.000
121	A	179	GLY	0	-0.051	-0.021	24.899	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	180	HIS	0	0.048	0.012	28.240	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	181	LEU	0	0.076	0.037	23.268	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	182	PRO	0	0.045	0.033	26.991	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	183	GLN	0	-0.013	-0.024	29.553	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	184	ALA	0	0.003	0.016	25.972	0.000	0.000	0.000	0.000	0.000	0.000
127	A	185	ILE	0	0.002	0.005	24.208	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	186	ARG	1	0.923	0.955	27.024	0.097	0.097	0.000	0.000	0.000	0.000
129	A	187	ALA	0	-0.017	0.007	29.579	0.003	0.003	0.000	0.000	0.000	0.000
130	A	188	SER	0	0.002	-0.019	25.306	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	189	MET	0	-0.042	-0.011	27.664	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	190	SER	0	-0.019	-0.023	29.463	0.009	0.009	0.000	0.000	0.000	0.000
133	A	191	ILE	0	-0.036	-0.015	30.645	0.004	0.004	0.000	0.000	0.000	0.000
134	A	192	PRO	0	0.086	0.037	33.601	0.008	0.008	0.000	0.000	0.000	0.000
135	A	193	ALA	0	-0.070	-0.041	36.801	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	194	VAL	0	-0.033	0.004	36.226	0.002	0.002	0.000	0.000	0.000	0.000
137	A	195	PHE	0	-0.022	-0.017	33.506	0.003	0.003	0.000	0.000	0.000	0.000
138	A	196	ALA	0	-0.056	-0.026	37.488	0.001	0.001	0.000	0.000	0.000	0.000
139	A	197	PRO	0	0.016	0.001	36.183	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	198	VAL	0	-0.026	-0.002	33.899	0.005	0.005	0.000	0.000	0.000	0.000
141	A	199	GLU	-1	-0.938	-0.971	35.346	-0.060	-0.060	0.000	0.000	0.000	0.000
142	A	200	ILE	0	-0.033	-0.019	30.910	0.000	0.000	0.000	0.000	0.000	0.000
143	A	201	ASP	-1	-0.923	-0.966	31.744	-0.068	-0.068	0.000	0.000	0.000	0.000
144	A	202	GLY	0	0.007	0.010	34.973	0.002	0.002	0.000	0.000	0.000	0.000
145	A	203	ARG	1	0.754	0.843	31.609	0.075	0.075	0.000	0.000	0.000	0.000
146	A	204	LEU	0	0.006	0.008	35.532	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	205	LEU	0	-0.028	-0.020	30.253	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	206	VAL	0	0.013	-0.003	32.384	0.002	0.002	0.000	0.000	0.000	0.000
149	A	207	ASP	-1	-0.816	-0.902	28.987	-0.159	-0.159	0.000	0.000	0.000	0.000
150	A	208	GLY	0	0.060	0.033	26.013	0.008	0.008	0.000	0.000	0.000	0.000
151	A	209	GLY	0	0.005	0.013	26.220	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	210	MET	0	-0.005	-0.012	27.240	0.001	0.001	0.000	0.000	0.000	0.000
153	A	211	VAL	0	-0.025	-0.030	26.043	0.008	0.008	0.000	0.000	0.000	0.000
154	A	212	ASP	-1	-0.830	-0.919	21.018	-0.245	-0.245	0.000	0.000	0.000	0.000
155	A	213	ASN	0	0.008	0.008	22.654	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	214	ILE	0	-0.021	-0.016	17.525	-0.017	-0.017	0.000	0.000	0.000	0.000
157	A	215	PRO	0	0.033	0.038	17.803	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	216	VAL	0	0.037	-0.005	13.046	-0.049	-0.049	0.000	0.000	0.000	0.000
159	A	217	ASP	-1	-0.803	-0.900	13.640	-0.333	-0.333	0.000	0.000	0.000	0.000
160	A	218	VAL	0	-0.023	0.006	15.490	0.020	0.020	0.000	0.000	0.000	0.000
161	A	219	ALA	0	0.036	0.003	11.652	0.008	0.008	0.000	0.000	0.000	0.000
162	A	220	ARG	1	0.783	0.860	10.321	0.387	0.387	0.000	0.000	0.000	0.000
163	A	221	ASP	-1	-0.938	-0.953	11.687	-0.147	-0.147	0.000	0.000	0.000	0.000
164	A	222	MET	0	-0.196	-0.079	12.296	0.049	0.049	0.000	0.000	0.000	0.000
165	A	223	GLY	0	-0.025	-0.009	9.840	0.021	0.021	0.000	0.000	0.000	0.000
166	A	224	VAL	0	-0.074	-0.025	6.476	0.062	0.062	0.000	0.000	0.000	0.000
167	A	225	ASP	-1	-0.870	-0.926	2.659	-3.032	-0.065	1.211	-2.093	-2.084	-0.021
168	A	226	VAL	0	-0.075	-0.034	2.700	-0.116	0.467	0.196	-0.184	-0.595	-0.001
169	A	227	VAL	0	-0.026	-0.007	5.392	-0.149	-0.177	-0.001	-0.001	0.029	0.000
170	A	228	ILE	0	0.016	0.013	8.367	0.099	0.099	0.000	0.000	0.000	0.000
171	A	229	VAL	0	-0.001	-0.012	10.579	0.067	0.067	0.000	0.000	0.000	0.000
172	A	230	VAL	0	0.018	0.014	14.034	0.033	0.033	0.000	0.000	0.000	0.000
173	A	231	ASP	-1	-0.803	-0.912	17.262	-0.247	-0.247	0.000	0.000	0.000	0.000
174	A	232	ILE	0	-0.043	-0.014	20.382	0.015	0.015	0.000	0.000	0.000	0.000
175	A	233	GLY	0	0.014	0.018	23.603	0.025	0.025	0.000	0.000	0.000	0.000
176	A	234	ASN	0	-0.030	-0.034	25.785	0.007	0.007	0.000	0.000	0.000	0.000
177	A	235	PRO	0	-0.058	-0.020	28.884	0.007	0.007	0.000	0.000	0.000	0.000
178	A	236	LEU	0	0.017	0.003	31.773	0.004	0.004	0.000	0.000	0.000	0.000
179	A	237	ARG	1	0.870	0.917	34.857	0.100	0.100	0.000	0.000	0.000	0.000
180	A	238	ASP	-1	-0.806	-0.892	38.263	-0.095	-0.095	0.000	0.000	0.000	0.000
181	A	239	ARG	1	0.947	0.952	41.087	0.067	0.067	0.000	0.000	0.000	0.000
182	A	240	LYS	1	0.796	0.888	41.434	0.096	0.096	0.000	0.000	0.000	0.000
183	A	241	ASP	-1	-0.834	-0.913	41.258	-0.092	-0.092	0.000	0.000	0.000	0.000
184	A	242	LEU	0	-0.069	-0.030	40.257	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	243	SER	0	-0.015	0.006	44.126	0.004	0.004	0.000	0.000	0.000	0.000
186	A	244	THR	0	-0.003	-0.026	45.378	0.004	0.004	0.000	0.000	0.000	0.000
187	A	245	VAL	0	0.052	0.003	45.552	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	246	LEU	0	0.034	0.023	41.016	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	247	ASP	-1	-0.780	-0.853	41.212	-0.089	-0.089	0.000	0.000	0.000	0.000
190	A	248	VAL	0	-0.001	0.001	40.541	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	249	MET	0	-0.017	-0.010	40.465	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	250	ASN	0	0.053	0.016	37.172	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	251	GLN	0	0.031	0.043	35.915	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	252	SER	0	-0.031	-0.017	35.940	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	253	ILE	0	0.069	0.025	32.714	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	254	THR	0	-0.031	-0.007	31.626	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	255	LEU	0	-0.035	-0.022	31.140	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	256	MET	0	-0.046	-0.006	31.064	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	257	THR	0	0.009	-0.010	27.013	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	258	ARG	1	0.828	0.933	26.641	0.142	0.142	0.000	0.000	0.000	0.000
201	A	259	LYS	1	0.987	1.007	26.670	0.096	0.096	0.000	0.000	0.000	0.000
202	A	260	ASN	0	-0.033	-0.015	24.786	-0.020	-0.020	0.000	0.000	0.000	0.000
203	A	261	SER	0	0.038	0.001	22.531	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	262	GLU	-1	-0.894	-0.946	21.754	-0.176	-0.176	0.000	0.000	0.000	0.000
205	A	263	ALA	0	-0.039	-0.017	22.260	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	264	GLN	0	0.020	-0.008	18.142	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	265	LEU	0	0.009	0.015	17.562	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	266	ALA	0	-0.056	-0.019	17.927	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	267	THR	0	-0.054	-0.017	16.264	0.000	0.000	0.000	0.000	0.000	0.000
210	A	268	LEU	0	-0.034	0.008	12.862	-0.028	-0.028	0.000	0.000	0.000	0.000
211	A	269	LYS	1	0.875	0.924	8.446	0.638	0.638	0.000	0.000	0.000	0.000
212	A	270	PRO	0	-0.011	-0.019	11.213	-0.078	-0.078	0.000	0.000	0.000	0.000
213	A	271	GLY	0	0.019	0.017	7.468	0.034	0.034	0.000	0.000	0.000	0.000
214	A	272	ASP	-1	-0.737	-0.862	7.623	-1.012	-1.012	0.000	0.000	0.000	0.000
215	A	273	VAL	0	-0.033	-0.010	9.203	0.118	0.118	0.000	0.000	0.000	0.000
216	A	274	LEU	0	-0.017	0.001	11.471	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	275	ILE	0	0.004	0.002	13.934	0.036	0.036	0.000	0.000	0.000	0.000
218	A	276	GLN	0	-0.044	-0.038	17.147	0.014	0.014	0.000	0.000	0.000	0.000
219	A	277	PRO	0	-0.004	0.001	20.220	0.024	0.024	0.000	0.000	0.000	0.000
220	A	278	PRO	0	-0.010	0.009	22.984	0.018	0.018	0.000	0.000	0.000	0.000
221	A	279	LEU	0	0.051	0.016	25.327	0.011	0.011	0.000	0.000	0.000	0.000
222	A	280	SER	0	-0.027	-0.005	28.636	0.008	0.008	0.000	0.000	0.000	0.000
223	A	281	GLY	0	0.024	0.000	31.535	0.004	0.004	0.000	0.000	0.000	0.000
224	A	282	TYR	0	-0.027	-0.003	31.068	0.009	0.009	0.000	0.000	0.000	0.000
225	A	283	GLY	0	0.030	0.022	32.764	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	284	THR	0	0.012	-0.013	32.061	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	285	THR	0	0.039	0.008	33.027	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	286	ASP	-1	-0.873	-0.921	34.352	-0.126	-0.126	0.000	0.000	0.000	0.000
229	A	287	PHE	0	0.055	0.013	31.538	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	288	GLY	0	0.019	0.026	35.159	0.001	0.001	0.000	0.000	0.000	0.000
231	A	289	ARG	1	0.811	0.899	34.225	0.142	0.142	0.000	0.000	0.000	0.000
232	A	290	VAL	0	0.065	0.030	30.359	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	291	PRO	0	0.029	0.015	30.091	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	292	GLN	0	0.037	0.005	29.595	-0.014	-0.014	0.000	0.000	0.000	0.000
235	A	293	LEU	0	-0.036	-0.007	28.321	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	294	ILE	0	0.020	0.016	24.807	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	295	ASP	-1	-0.777	-0.872	24.499	-0.237	-0.237	0.000	0.000	0.000	0.000
238	A	296	ALA	0	-0.027	-0.007	24.940	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	297	GLY	0	0.014	0.002	22.017	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	298	TYR	0	-0.062	-0.041	20.395	-0.027	-0.027	0.000	0.000	0.000	0.000
241	A	299	ARG	1	0.825	0.893	20.559	0.197	0.197	0.000	0.000	0.000	0.000
242	A	300	ALA	0	-0.044	-0.020	20.731	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	301	THR	0	0.038	0.012	15.084	-0.031	-0.031	0.000	0.000	0.000	0.000
244	A	302	THR	0	0.007	-0.011	16.367	-0.039	-0.039	0.000	0.000	0.000	0.000
245	A	303	VAL	0	-0.085	-0.038	18.235	0.002	0.002	0.000	0.000	0.000	0.000
246	A	304	LEU	0	-0.029	-0.006	14.586	0.018	0.018	0.000	0.000	0.000	0.000
247	A	305	ALA	0	0.044	0.029	13.791	-0.067	-0.067	0.000	0.000	0.000	0.000
248	A	306	ALA	0	-0.047	-0.023	13.115	-0.040	-0.040	0.000	0.000	0.000	0.000
249	A	307	ARG	1	0.819	0.904	7.520	0.850	0.850	0.000	0.000	0.000	0.000
250	A	308	LEU	0	-0.006	-0.016	9.391	-0.107	-0.107	0.000	0.000	0.000	0.000
251	A	309	ALA	0	0.019	0.018	8.252	-0.236	-0.236	0.000	0.000	0.000	0.000
252	A	310	GLU	-1	-0.939	-0.947	7.262	-0.626	-0.626	0.000	0.000	0.000	0.000
253	A	311	LEU	0	-0.058	-0.015	3.705	-0.794	-0.231	0.009	-0.120	-0.452	-0.001

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:PRO)