FMO DATABASE

FMODB ID: 855MY

Calculation Name: 5EKZ-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: 5EKZ

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8K0Z7

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptH
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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2410276.589598
FMO2-HF: Nuclear repulsion	2323822.624619
FMO2-HF: Total energy	-86453.964979
FMO2-MP2: Total energy	-86703.765501

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:74:ARG)

Summations of interaction energy for fragment #1(A:74:ARG)

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.
-10.827	-3.9690000000001	6.662	-4.324	-9.193	-0.027

Interaction energy analysis for fragmet #1(A:74:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.040 / q_NPA : 1.028

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	76	ARG	1	0.968	0.977	2.051	37.684	40.857	3.214	-2.529	-3.858	-0.009
4	A	77	ILE	0	0.050	0.018	2.145	2.124	3.755	3.188	-0.888	-3.930	-0.011
5	A	78	PHE	0	0.032	-0.018	3.310	2.633	4.489	0.262	-0.899	-1.218	-0.007
6	A	79	SER	0	0.013	0.004	5.707	5.087	5.087	0.000	0.000	0.000	0.000
7	A	80	LYS	1	0.875	0.944	6.858	30.688	30.688	0.000	0.000	0.000	0.000
8	A	81	LEU	0	0.026	0.002	5.987	2.353	2.353	0.000	0.000	0.000	0.000
9	A	82	THR	0	-0.012	-0.009	9.577	2.746	2.746	0.000	0.000	0.000	0.000
10	A	83	LEU	0	-0.050	-0.016	11.592	1.777	1.777	0.000	0.000	0.000	0.000
11	A	84	SER	0	0.025	0.010	12.574	1.401	1.401	0.000	0.000	0.000	0.000
12	A	85	ILE	0	-0.027	-0.011	11.942	1.181	1.181	0.000	0.000	0.000	0.000
13	A	86	ARG	1	0.916	0.955	15.208	16.894	16.894	0.000	0.000	0.000	0.000
14	A	87	LEU	0	0.001	0.003	17.312	0.841	0.841	0.000	0.000	0.000	0.000
15	A	88	ALA	0	0.062	0.033	18.084	0.750	0.750	0.000	0.000	0.000	0.000
16	A	89	VAL	0	-0.030	-0.020	18.972	0.822	0.822	0.000	0.000	0.000	0.000
17	A	90	LYS	1	0.774	0.864	21.284	13.490	13.490	0.000	0.000	0.000	0.000
18	A	91	GLU	-1	-0.921	-0.943	22.979	-11.519	-11.519	0.000	0.000	0.000	0.000
19	A	92	GLY	0	0.012	0.010	23.792	0.457	0.457	0.000	0.000	0.000	0.000
20	A	93	GLY	0	-0.086	-0.037	24.506	0.293	0.293	0.000	0.000	0.000	0.000
21	A	94	PRO	0	0.015	-0.009	21.550	-0.352	-0.352	0.000	0.000	0.000	0.000
22	A	95	ASN	0	-0.002	-0.001	21.637	-0.438	-0.438	0.000	0.000	0.000	0.000
23	A	96	PRO	0	0.015	-0.002	19.761	0.149	0.149	0.000	0.000	0.000	0.000
24	A	97	GLU	-1	-0.915	-0.957	21.896	-10.784	-10.784	0.000	0.000	0.000	0.000
25	A	98	ASN	0	-0.038	-0.017	25.231	0.333	0.333	0.000	0.000	0.000	0.000
26	A	99	ASN	0	-0.036	-0.004	22.121	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	100	SER	0	0.074	0.022	21.908	-0.561	-0.561	0.000	0.000	0.000	0.000
28	A	101	SER	0	0.036	0.028	19.981	-0.770	-0.770	0.000	0.000	0.000	0.000
29	A	102	LEU	0	0.011	-0.001	16.883	-0.926	-0.926	0.000	0.000	0.000	0.000
30	A	103	ALA	0	0.001	-0.007	16.954	-0.793	-0.793	0.000	0.000	0.000	0.000
31	A	104	ASN	0	0.011	0.009	16.982	-0.337	-0.337	0.000	0.000	0.000	0.000
32	A	105	ILE	0	0.008	0.011	12.533	-1.198	-1.198	0.000	0.000	0.000	0.000
33	A	106	LEU	0	-0.019	-0.020	12.216	-1.422	-1.422	0.000	0.000	0.000	0.000
34	A	107	GLU	-1	-0.871	-0.928	12.577	-16.342	-16.342	0.000	0.000	0.000	0.000
35	A	108	LEU	0	0.035	0.028	9.228	-1.163	-1.163	0.000	0.000	0.000	0.000
36	A	109	CYS	0	-0.062	-0.033	8.133	-2.269	-2.269	0.000	0.000	0.000	0.000
37	A	110	ARG	1	0.899	0.946	8.021	14.621	14.621	0.000	0.000	0.000	0.000
38	A	111	SER	0	-0.036	-0.004	9.557	-0.722	-0.722	0.000	0.000	0.000	0.000
39	A	112	LYS	1	0.904	0.951	4.242	29.738	29.838	-0.001	-0.004	-0.094	0.000
40	A	113	ASN	0	-0.011	-0.005	4.649	-1.848	-1.750	-0.001	-0.004	-0.093	0.000
41	A	114	MET	0	-0.061	0.020	5.988	-0.440	-0.440	0.000	0.000	0.000	0.000
42	A	115	PRO	0	0.013	0.003	6.279	2.359	2.359	0.000	0.000	0.000	0.000
43	A	116	LYS	1	1.023	1.002	9.487	14.086	14.086	0.000	0.000	0.000	0.000
44	A	117	SER	0	0.000	0.005	12.656	0.011	0.011	0.000	0.000	0.000	0.000
45	A	118	THR	0	0.024	0.006	8.687	0.415	0.415	0.000	0.000	0.000	0.000
46	A	119	ILE	0	0.037	0.018	10.475	0.266	0.266	0.000	0.000	0.000	0.000
47	A	120	GLU	-1	-0.913	-0.975	12.855	-13.097	-13.097	0.000	0.000	0.000	0.000
48	A	121	SER	0	-0.035	-0.009	14.626	0.811	0.811	0.000	0.000	0.000	0.000
49	A	122	ALA	0	0.009	0.014	13.463	0.489	0.489	0.000	0.000	0.000	0.000
50	A	123	LEU	0	-0.027	-0.016	15.582	0.506	0.506	0.000	0.000	0.000	0.000
51	A	124	LYS	1	0.906	0.958	18.065	12.525	12.525	0.000	0.000	0.000	0.000
52	A	125	THR	0	-0.076	-0.036	18.314	0.247	0.247	0.000	0.000	0.000	0.000
53	A	126	GLU	-1	-0.889	-0.941	20.703	-10.712	-10.712	0.000	0.000	0.000	0.000
54	A	127	LYS	1	0.997	0.995	23.323	10.469	10.469	0.000	0.000	0.000	0.000
55	A	128	ASN	0	0.004	0.016	24.707	-0.171	-0.171	0.000	0.000	0.000	0.000
56	A	129	LYS	1	0.950	0.989	20.258	13.299	13.299	0.000	0.000	0.000	0.000
57	A	130	GLY	0	-0.023	-0.013	20.964	-0.522	-0.522	0.000	0.000	0.000	0.000
58	A	131	ILE	0	-0.017	-0.013	21.904	0.457	0.457	0.000	0.000	0.000	0.000
59	A	132	TYR	0	-0.034	-0.058	19.920	-0.316	-0.316	0.000	0.000	0.000	0.000
60	A	133	LEU	0	-0.047	-0.028	20.858	0.656	0.656	0.000	0.000	0.000	0.000
61	A	134	LEU	0	0.044	0.023	21.155	-0.680	-0.680	0.000	0.000	0.000	0.000
62	A	135	TYR	0	-0.011	-0.007	21.076	0.810	0.810	0.000	0.000	0.000	0.000
63	A	136	GLU	-1	-0.722	-0.873	22.395	-12.055	-12.055	0.000	0.000	0.000	0.000
64	A	137	GLY	0	-0.001	-0.009	23.568	0.234	0.234	0.000	0.000	0.000	0.000
65	A	138	ARG	1	0.828	0.925	24.408	10.702	10.702	0.000	0.000	0.000	0.000
66	A	139	GLY	0	0.040	0.018	22.117	-0.302	-0.302	0.000	0.000	0.000	0.000
67	A	140	PRO	0	-0.011	-0.007	20.833	0.476	0.476	0.000	0.000	0.000	0.000
68	A	141	GLY	0	0.101	0.058	23.970	0.443	0.443	0.000	0.000	0.000	0.000
69	A	142	GLY	0	-0.025	-0.009	26.344	0.311	0.311	0.000	0.000	0.000	0.000
70	A	143	SER	0	0.010	0.013	22.078	0.325	0.325	0.000	0.000	0.000	0.000
71	A	144	SER	0	-0.045	-0.042	24.324	0.423	0.423	0.000	0.000	0.000	0.000
72	A	145	LEU	0	0.012	0.002	18.834	-0.441	-0.441	0.000	0.000	0.000	0.000
73	A	146	LEU	0	0.015	0.021	20.254	0.603	0.603	0.000	0.000	0.000	0.000
74	A	147	ILE	0	-0.026	-0.012	16.891	-0.986	-0.986	0.000	0.000	0.000	0.000
75	A	148	GLU	-1	-0.769	-0.838	17.334	-15.365	-15.365	0.000	0.000	0.000	0.000
76	A	149	ALA	0	0.015	0.001	16.539	-1.303	-1.303	0.000	0.000	0.000	0.000
77	A	150	LEU	0	-0.041	-0.011	16.405	1.050	1.050	0.000	0.000	0.000	0.000
78	A	151	SER	0	0.022	0.001	16.769	-0.340	-0.340	0.000	0.000	0.000	0.000
79	A	152	ASN	0	-0.045	-0.039	18.533	0.704	0.704	0.000	0.000	0.000	0.000
80	A	153	SER	0	-0.012	-0.012	21.151	0.722	0.722	0.000	0.000	0.000	0.000
81	A	154	GLY	0	0.080	0.054	22.465	-0.346	-0.346	0.000	0.000	0.000	0.000
82	A	155	PRO	0	0.029	0.003	24.339	-0.178	-0.178	0.000	0.000	0.000	0.000
83	A	156	LYS	1	0.890	0.934	18.639	15.112	15.112	0.000	0.000	0.000	0.000
84	A	157	CYS	0	-0.026	0.023	18.470	-0.301	-0.301	0.000	0.000	0.000	0.000
85	A	158	HIS	0	0.016	0.011	20.981	-0.515	-0.515	0.000	0.000	0.000	0.000
86	A	159	LEU	0	0.014	-0.009	23.596	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	160	ASP	-1	-0.762	-0.822	18.660	-14.927	-14.927	0.000	0.000	0.000	0.000
88	A	161	ILE	0	0.001	-0.003	17.290	-0.476	-0.476	0.000	0.000	0.000	0.000
89	A	162	LYS	1	0.968	0.993	20.099	10.992	10.992	0.000	0.000	0.000	0.000
90	A	163	TYR	0	-0.025	-0.009	19.698	-0.056	-0.056	0.000	0.000	0.000	0.000
91	A	164	ILE	0	-0.039	-0.026	15.438	-0.114	-0.114	0.000	0.000	0.000	0.000
92	A	165	LEU	0	0.027	0.007	19.301	-0.113	-0.113	0.000	0.000	0.000	0.000
93	A	166	ASN	0	-0.019	-0.013	21.371	0.172	0.172	0.000	0.000	0.000	0.000
94	A	167	LYS	1	0.867	0.955	15.685	17.967	17.967	0.000	0.000	0.000	0.000
95	A	168	ASN	0	-0.060	-0.039	17.632	-0.293	-0.293	0.000	0.000	0.000	0.000
96	A	169	GLY	0	0.024	0.018	20.978	-0.142	-0.142	0.000	0.000	0.000	0.000
97	A	170	GLY	0	0.013	0.018	22.856	0.350	0.350	0.000	0.000	0.000	0.000
98	A	171	MET	0	-0.038	-0.027	23.898	0.457	0.457	0.000	0.000	0.000	0.000
99	A	172	MET	0	-0.018	-0.008	23.511	-0.406	-0.406	0.000	0.000	0.000	0.000
100	A	173	ALA	0	-0.060	-0.028	26.196	0.426	0.426	0.000	0.000	0.000	0.000
101	A	174	GLU	-1	-0.944	-0.963	28.572	-9.135	-9.135	0.000	0.000	0.000	0.000
102	A	175	GLY	0	-0.014	-0.012	31.601	0.163	0.163	0.000	0.000	0.000	0.000
103	A	176	ALA	0	-0.026	-0.017	31.398	-0.288	-0.288	0.000	0.000	0.000	0.000
104	A	177	ARG	1	0.900	0.949	28.288	10.704	10.704	0.000	0.000	0.000	0.000
105	A	178	HIS	0	0.044	0.026	29.155	-0.493	-0.493	0.000	0.000	0.000	0.000
106	A	179	PHE	0	-0.082	-0.048	26.716	0.305	0.305	0.000	0.000	0.000	0.000
107	A	180	PHE	0	-0.027	-0.019	22.293	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	181	ASP	-1	-0.872	-0.929	26.773	-9.918	-9.918	0.000	0.000	0.000	0.000
109	A	182	LYS	1	0.897	0.950	23.254	12.547	12.547	0.000	0.000	0.000	0.000
110	A	183	LYS	1	0.903	0.959	26.488	10.541	10.541	0.000	0.000	0.000	0.000
111	A	184	GLY	0	0.004	-0.012	26.765	-0.460	-0.460	0.000	0.000	0.000	0.000
112	A	185	VAL	0	0.003	0.004	25.403	0.214	0.214	0.000	0.000	0.000	0.000
113	A	186	VAL	0	-0.016	-0.014	27.199	-0.226	-0.226	0.000	0.000	0.000	0.000
114	A	187	VAL	0	0.006	0.012	24.839	0.154	0.154	0.000	0.000	0.000	0.000
115	A	188	VAL	0	0.004	-0.004	28.288	0.095	0.095	0.000	0.000	0.000	0.000
116	A	189	GLY	0	0.045	0.035	31.000	-0.133	-0.133	0.000	0.000	0.000	0.000
117	A	190	VAL	0	-0.003	0.004	31.992	0.225	0.225	0.000	0.000	0.000	0.000
118	A	191	GLU	-1	-0.949	-0.988	34.492	-8.360	-8.360	0.000	0.000	0.000	0.000
119	A	192	ASP	-1	-0.837	-0.923	36.801	-7.761	-7.761	0.000	0.000	0.000	0.000
120	A	193	ARG	1	0.911	0.946	38.945	7.946	7.946	0.000	0.000	0.000	0.000
121	A	194	GLU	-1	-1.043	-1.017	40.367	-6.833	-6.833	0.000	0.000	0.000	0.000
122	A	195	LYS	1	0.857	0.926	37.561	8.342	8.342	0.000	0.000	0.000	0.000
123	A	196	LYS	1	0.964	0.988	40.822	6.883	6.883	0.000	0.000	0.000	0.000
124	A	197	ALA	0	0.036	0.019	39.186	-0.149	-0.149	0.000	0.000	0.000	0.000
125	A	198	VAL	0	-0.018	-0.004	37.147	0.227	0.227	0.000	0.000	0.000	0.000
126	A	199	ASN	0	0.036	0.019	37.402	-0.267	-0.267	0.000	0.000	0.000	0.000
127	A	200	LEU	0	0.083	0.034	35.318	0.042	0.042	0.000	0.000	0.000	0.000
128	A	201	GLU	-1	-0.960	-0.980	38.100	-7.012	-7.012	0.000	0.000	0.000	0.000
129	A	202	ARG	1	0.972	0.999	41.128	7.597	7.597	0.000	0.000	0.000	0.000
130	A	203	ALA	0	-0.028	-0.013	36.292	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	204	LEU	0	0.003	-0.014	37.122	-0.074	-0.074	0.000	0.000	0.000	0.000
132	A	205	GLU	-1	-0.905	-0.947	39.618	-7.007	-7.007	0.000	0.000	0.000	0.000
133	A	206	LEU	0	0.010	-0.005	39.738	0.026	0.026	0.000	0.000	0.000	0.000
134	A	207	ALA	0	-0.014	-0.004	37.196	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	208	ILE	0	0.001	0.005	38.759	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	209	GLU	-1	-0.966	-0.974	41.892	-6.971	-6.971	0.000	0.000	0.000	0.000
137	A	210	ALA	0	-0.097	-0.058	38.437	0.045	0.045	0.000	0.000	0.000	0.000
138	A	211	GLY	0	-0.041	-0.021	39.211	-0.100	-0.100	0.000	0.000	0.000	0.000
139	A	212	ALA	0	-0.117	-0.054	34.985	-0.180	-0.180	0.000	0.000	0.000	0.000
140	A	213	GLU	-1	-0.919	-0.966	33.210	-9.155	-9.155	0.000	0.000	0.000	0.000
141	A	214	ASP	-1	-0.888	-0.955	32.226	-9.489	-9.489	0.000	0.000	0.000	0.000
142	A	215	VAL	0	-0.024	-0.010	32.745	-0.139	-0.139	0.000	0.000	0.000	0.000
143	A	216	LYS	1	0.874	0.943	28.174	10.637	10.637	0.000	0.000	0.000	0.000
144	A	217	GLU	-1	-0.902	-0.957	30.215	-9.299	-9.299	0.000	0.000	0.000	0.000
145	A	218	ALA	0	-0.068	-0.037	24.967	-0.245	-0.245	0.000	0.000	0.000	0.000
146	A	219	GLU	-1	-0.879	-0.944	24.323	-11.228	-11.228	0.000	0.000	0.000	0.000
147	A	220	ASP	-1	-0.926	-0.978	22.005	-13.387	-13.387	0.000	0.000	0.000	0.000
148	A	221	GLU	-1	-0.927	-0.980	16.892	-16.759	-16.759	0.000	0.000	0.000	0.000
149	A	222	GLU	-1	-1.056	-0.985	20.150	-12.161	-12.161	0.000	0.000	0.000	0.000
150	A	223	GLU	-1	-1.008	-0.999	22.156	-13.343	-13.343	0.000	0.000	0.000	0.000
151	A	224	LYS	1	0.946	0.951	24.550	10.915	10.915	0.000	0.000	0.000	0.000
152	A	225	ASN	0	0.020	0.021	26.914	-0.412	-0.412	0.000	0.000	0.000	0.000
153	A	226	LEU	0	-0.055	-0.033	25.335	0.106	0.106	0.000	0.000	0.000	0.000
154	A	227	PHE	0	0.029	0.024	29.272	0.101	0.101	0.000	0.000	0.000	0.000
155	A	228	LYS	1	0.918	0.958	22.498	13.067	13.067	0.000	0.000	0.000	0.000
156	A	229	PHE	0	0.036	0.022	29.145	0.227	0.227	0.000	0.000	0.000	0.000
157	A	230	ILE	0	-0.013	-0.012	27.773	-0.346	-0.346	0.000	0.000	0.000	0.000
158	A	231	CYS	0	-0.002	-0.012	30.765	0.348	0.348	0.000	0.000	0.000	0.000
159	A	232	ASP	-1	-0.803	-0.891	31.341	-9.192	-9.192	0.000	0.000	0.000	0.000
160	A	233	ALA	0	-0.008	-0.020	29.445	-0.041	-0.041	0.000	0.000	0.000	0.000
161	A	234	SER	0	-0.023	-0.021	30.914	-0.149	-0.149	0.000	0.000	0.000	0.000
162	A	235	SER	0	0.017	0.008	33.867	0.091	0.091	0.000	0.000	0.000	0.000
163	A	236	LEU	0	0.037	0.026	27.659	0.104	0.104	0.000	0.000	0.000	0.000
164	A	237	HIS	0	-0.025	-0.023	32.278	-0.147	-0.147	0.000	0.000	0.000	0.000
165	A	238	GLN	0	0.002	-0.020	33.853	0.066	0.066	0.000	0.000	0.000	0.000
166	A	239	VAL	0	0.080	0.054	34.331	0.142	0.142	0.000	0.000	0.000	0.000
167	A	240	ARG	1	0.979	0.988	28.430	10.392	10.392	0.000	0.000	0.000	0.000
168	A	241	LYS	1	0.888	0.947	33.018	9.246	9.246	0.000	0.000	0.000	0.000
169	A	242	LYS	1	0.969	0.996	37.107	7.649	7.649	0.000	0.000	0.000	0.000
170	A	243	LEU	0	0.049	0.020	34.203	0.126	0.126	0.000	0.000	0.000	0.000
171	A	244	ASP	-1	-0.891	-0.932	35.945	-8.498	-8.498	0.000	0.000	0.000	0.000
172	A	245	SER	0	-0.113	-0.064	37.982	0.202	0.202	0.000	0.000	0.000	0.000
173	A	246	LEU	0	-0.025	-0.009	40.708	0.173	0.173	0.000	0.000	0.000	0.000
174	A	247	GLY	0	-0.004	0.023	40.901	0.097	0.097	0.000	0.000	0.000	0.000
175	A	248	LEU	0	0.006	0.008	36.170	-0.107	-0.107	0.000	0.000	0.000	0.000
176	A	249	CYS	0	-0.024	-0.023	34.032	0.057	0.057	0.000	0.000	0.000	0.000
177	A	250	PRO	0	-0.041	-0.040	31.605	-0.344	-0.344	0.000	0.000	0.000	0.000
178	A	251	VAL	0	0.006	0.016	25.905	0.003	0.003	0.000	0.000	0.000	0.000
179	A	252	SER	0	-0.042	-0.026	24.062	-0.051	-0.051	0.000	0.000	0.000	0.000
180	A	253	CYS	0	-0.062	-0.024	25.642	0.538	0.538	0.000	0.000	0.000	0.000
181	A	254	SER	0	0.003	0.007	22.457	-0.230	-0.230	0.000	0.000	0.000	0.000
182	A	255	MET	0	-0.064	-0.021	23.215	0.553	0.553	0.000	0.000	0.000	0.000
183	A	256	GLU	-1	-0.857	-0.922	20.394	-15.675	-15.675	0.000	0.000	0.000	0.000
184	A	257	PHE	0	-0.037	-0.016	20.690	0.795	0.795	0.000	0.000	0.000	0.000
185	A	258	ILE	0	0.014	0.005	22.965	-0.424	-0.424	0.000	0.000	0.000	0.000
186	A	259	PRO	0	-0.011	0.002	24.052	0.323	0.323	0.000	0.000	0.000	0.000
187	A	260	HIS	1	0.864	0.943	26.774	10.182	10.182	0.000	0.000	0.000	0.000
188	A	261	SER	0	0.032	0.014	29.299	0.201	0.201	0.000	0.000	0.000	0.000
189	A	262	LYS	1	0.973	0.988	23.263	12.224	12.224	0.000	0.000	0.000	0.000
190	A	263	VAL	0	-0.023	0.005	24.996	0.422	0.422	0.000	0.000	0.000	0.000
191	A	264	GLN	0	0.015	0.007	25.553	-0.556	-0.556	0.000	0.000	0.000	0.000
192	A	265	LEU	0	-0.036	-0.009	21.694	0.217	0.217	0.000	0.000	0.000	0.000
193	A	266	ALA	0	0.056	0.026	24.660	-0.053	-0.053	0.000	0.000	0.000	0.000
194	A	267	GLU	-1	-0.888	-0.953	22.365	-12.777	-12.777	0.000	0.000	0.000	0.000
195	A	268	PRO	0	0.017	0.004	21.636	-0.595	-0.595	0.000	0.000	0.000	0.000
196	A	269	GLU	-1	-0.916	-0.964	22.195	-12.186	-12.186	0.000	0.000	0.000	0.000
197	A	270	LEU	0	-0.025	-0.014	19.308	-0.691	-0.691	0.000	0.000	0.000	0.000
198	A	271	GLU	-1	-0.930	-0.961	17.115	-16.097	-16.097	0.000	0.000	0.000	0.000
199	A	272	GLN	0	0.023	0.014	16.906	-0.830	-0.830	0.000	0.000	0.000	0.000
200	A	273	ALA	0	-0.020	-0.013	17.978	-0.609	-0.609	0.000	0.000	0.000	0.000
201	A	274	ALA	0	0.038	0.021	13.365	-0.872	-0.872	0.000	0.000	0.000	0.000
202	A	275	HIS	0	-0.022	-0.005	13.333	-1.287	-1.287	0.000	0.000	0.000	0.000
203	A	276	LEU	0	0.007	0.006	14.253	-0.881	-0.881	0.000	0.000	0.000	0.000
204	A	277	ILE	0	0.032	0.005	12.423	-0.745	-0.745	0.000	0.000	0.000	0.000
205	A	278	GLN	0	-0.029	-0.015	8.636	-2.336	-2.336	0.000	0.000	0.000	0.000
206	A	279	ALA	0	-0.028	-0.016	10.494	-1.693	-1.693	0.000	0.000	0.000	0.000
207	A	280	LEU	0	-0.021	-0.012	12.872	-0.183	-0.183	0.000	0.000	0.000	0.000
208	A	281	ASN	0	0.042	0.011	8.897	0.012	0.012	0.000	0.000	0.000	0.000
209	A	282	ASN	0	-0.086	-0.046	7.756	-5.524	-5.524	0.000	0.000	0.000	0.000
210	A	283	TYR	0	-0.043	-0.070	9.395	-0.103	-0.103	0.000	0.000	0.000	0.000
211	A	284	GLU	-1	-0.932	-0.978	10.761	-23.162	-23.162	0.000	0.000	0.000	0.000
212	A	285	ASP	-1	-0.852	-0.911	11.847	-17.330	-17.330	0.000	0.000	0.000	0.000
213	A	286	VAL	0	-0.048	-0.014	12.793	0.886	0.886	0.000	0.000	0.000	0.000
214	A	287	ILE	0	-0.062	-0.045	11.857	-2.064	-2.064	0.000	0.000	0.000	0.000
215	A	288	HIS	0	0.018	0.008	12.202	-2.557	-2.557	0.000	0.000	0.000	0.000
216	A	289	VAL	0	-0.003	0.000	13.658	1.107	1.107	0.000	0.000	0.000	0.000
217	A	290	TYR	0	-0.045	-0.034	15.508	-0.511	-0.511	0.000	0.000	0.000	0.000
218	A	291	ASP	-1	-0.827	-0.927	17.504	-15.977	-15.977	0.000	0.000	0.000	0.000
219	A	292	ASN	0	-0.026	-0.020	20.108	-0.226	-0.226	0.000	0.000	0.000	0.000
220	A	293	ILE	0	-0.035	-0.023	19.221	0.773	0.773	0.000	0.000	0.000	0.000
221	A	294	GLU	-1	-0.924	-0.957	21.595	-11.610	-11.610	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:74:ARG)