FMO DATABASE

FMODB ID: V53V1

Calculation Name: 2QK1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QK1

Chain ID: A

ChEMBL ID:

UniProt ID: P46675

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:

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	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3221344.057775
FMO2-HF: Nuclear repulsion	3121679.338826
FMO2-HF: Total energy	-99664.71895
FMO2-MP2: Total energy	-99954.497009

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:313:SER)

Summations of interaction energy for fragment #1(A:313:SER)

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.
1.12	2.895	-0.027	-0.909	-0.839	0.003

Interaction energy analysis for fragmet #1(A:313:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.002

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	315	MET	0	0.028	-0.001	3.808	0.632	2.407	-0.027	-0.909	-0.839	0.003
4	A	316	ALA	0	-0.020	0.007	7.016	0.260	0.260	0.000	0.000	0.000	0.000
5	A	317	SER	0	0.039	0.009	7.734	0.666	0.666	0.000	0.000	0.000	0.000
6	A	318	MET	0	-0.032	-0.016	10.065	-0.221	-0.221	0.000	0.000	0.000	0.000
7	A	319	LEU	0	-0.004	0.010	12.910	0.076	0.076	0.000	0.000	0.000	0.000
8	A	320	PRO	0	0.054	0.011	13.935	-0.044	-0.044	0.000	0.000	0.000	0.000
9	A	321	GLU	-1	-0.926	-0.961	15.830	0.168	0.168	0.000	0.000	0.000	0.000
10	A	322	GLU	-1	-0.825	-0.925	18.640	0.244	0.244	0.000	0.000	0.000	0.000
11	A	323	THR	0	-0.053	-0.041	21.706	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	324	ILE	0	0.069	0.025	24.466	0.005	0.005	0.000	0.000	0.000	0.000
13	A	325	LEU	0	0.009	0.005	28.140	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	326	ASP	-1	-0.859	-0.910	26.854	0.154	0.154	0.000	0.000	0.000	0.000
15	A	327	LYS	1	0.833	0.905	25.026	-0.179	-0.179	0.000	0.000	0.000	0.000
16	A	328	LEU	0	-0.027	0.009	31.049	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	329	PRO	0	0.028	0.021	34.339	0.000	0.000	0.000	0.000	0.000	0.000
18	A	330	LYS	1	0.983	0.978	37.163	-0.075	-0.075	0.000	0.000	0.000	0.000
19	A	331	ASP	-1	-0.871	-0.938	38.842	0.067	0.067	0.000	0.000	0.000	0.000
20	A	332	PHE	0	0.016	0.008	38.726	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	333	GLN	0	0.026	0.008	40.795	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	334	GLU	-1	-0.935	-0.965	42.499	0.049	0.049	0.000	0.000	0.000	0.000
23	A	335	ARG	1	0.917	0.970	42.454	-0.068	-0.068	0.000	0.000	0.000	0.000
24	A	336	ILE	0	-0.031	-0.016	42.342	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	337	THR	0	-0.097	-0.060	44.828	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	338	SER	0	-0.005	0.005	47.744	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	339	SER	0	0.000	-0.007	50.199	0.000	0.000	0.000	0.000	0.000	0.000
28	A	340	LYS	1	0.905	0.946	52.140	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	341	TRP	0	0.028	0.000	50.846	0.002	0.002	0.000	0.000	0.000	0.000
30	A	342	LYS	1	0.956	0.964	49.426	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	343	ASP	-1	-0.766	-0.851	47.850	0.050	0.050	0.000	0.000	0.000	0.000
32	A	344	ARG	1	0.776	0.862	45.762	-0.038	-0.038	0.000	0.000	0.000	0.000
33	A	345	VAL	0	-0.017	-0.024	44.430	0.002	0.002	0.000	0.000	0.000	0.000
34	A	346	GLU	-1	-0.892	-0.938	43.741	0.061	0.061	0.000	0.000	0.000	0.000
35	A	347	ALA	0	0.002	0.014	41.629	0.004	0.004	0.000	0.000	0.000	0.000
36	A	348	LEU	0	-0.074	-0.051	39.893	0.004	0.004	0.000	0.000	0.000	0.000
37	A	349	GLU	-1	-0.942	-0.978	39.093	0.069	0.069	0.000	0.000	0.000	0.000
38	A	350	GLU	-1	-0.871	-0.925	38.940	0.081	0.081	0.000	0.000	0.000	0.000
39	A	351	PHE	0	-0.012	-0.013	32.004	0.007	0.007	0.000	0.000	0.000	0.000
40	A	352	TRP	0	-0.025	-0.013	34.340	0.009	0.009	0.000	0.000	0.000	0.000
41	A	353	ASP	-1	-0.852	-0.943	34.476	0.092	0.092	0.000	0.000	0.000	0.000
42	A	354	SER	0	-0.064	-0.030	33.647	0.007	0.007	0.000	0.000	0.000	0.000
43	A	355	VAL	0	-0.055	-0.018	29.458	0.011	0.011	0.000	0.000	0.000	0.000
44	A	356	LEU	0	-0.046	-0.020	29.801	0.008	0.008	0.000	0.000	0.000	0.000
45	A	357	SER	0	-0.019	-0.005	30.422	0.008	0.008	0.000	0.000	0.000	0.000
46	A	358	GLN	0	-0.029	-0.011	28.309	0.010	0.010	0.000	0.000	0.000	0.000
47	A	359	THR	0	-0.057	-0.019	25.369	0.017	0.017	0.000	0.000	0.000	0.000
48	A	360	LYS	1	0.884	0.932	21.514	-0.261	-0.261	0.000	0.000	0.000	0.000
49	A	361	LYS	1	0.847	0.920	16.341	-0.281	-0.281	0.000	0.000	0.000	0.000
50	A	362	LEU	0	0.006	0.019	22.037	0.017	0.017	0.000	0.000	0.000	0.000
51	A	363	LYS	1	0.945	0.998	19.473	-0.192	-0.192	0.000	0.000	0.000	0.000
52	A	364	SER	0	0.031	0.018	21.960	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	365	THR	0	0.026	-0.003	19.851	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	366	SER	0	-0.011	-0.015	22.797	0.016	0.016	0.000	0.000	0.000	0.000
55	A	367	GLN	0	-0.025	0.011	24.246	0.009	0.009	0.000	0.000	0.000	0.000
56	A	368	ASN	0	0.051	0.035	26.973	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	369	TYR	0	0.017	-0.030	25.513	0.003	0.003	0.000	0.000	0.000	0.000
58	A	370	SER	0	-0.012	-0.015	32.000	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	371	ASN	0	0.043	0.025	35.335	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	372	LEU	0	0.018	0.019	33.028	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	373	LEU	0	0.018	0.000	32.908	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	374	GLY	0	0.032	0.020	36.932	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	375	ILE	0	-0.018	0.000	39.222	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	376	TYR	0	0.024	-0.007	35.352	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	377	GLY	0	0.055	0.032	40.780	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	378	HIS	0	0.000	-0.004	42.439	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	379	ILE	0	-0.022	-0.006	42.658	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	380	ILE	0	0.007	-0.004	41.312	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	381	GLN	0	-0.059	-0.033	45.699	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	382	LYS	1	0.892	0.927	48.231	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	383	ASP	-1	-0.771	-0.823	48.198	0.039	0.039	0.000	0.000	0.000	0.000
72	A	384	ALA	0	0.007	-0.005	50.263	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	385	ASN	0	-0.006	0.009	50.007	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	386	ILE	0	0.037	-0.003	49.427	0.002	0.002	0.000	0.000	0.000	0.000
75	A	387	GLN	0	-0.013	-0.009	45.677	0.003	0.003	0.000	0.000	0.000	0.000
76	A	388	ALA	0	0.062	0.034	45.489	0.003	0.003	0.000	0.000	0.000	0.000
77	A	389	VAL	0	-0.043	-0.016	44.380	0.002	0.002	0.000	0.000	0.000	0.000
78	A	390	ALA	0	-0.025	-0.017	43.931	0.001	0.001	0.000	0.000	0.000	0.000
79	A	391	LEU	0	0.067	0.043	40.903	0.001	0.001	0.000	0.000	0.000	0.000
80	A	392	ALA	0	0.001	0.016	39.734	0.004	0.004	0.000	0.000	0.000	0.000
81	A	393	ALA	0	-0.012	-0.013	39.218	0.001	0.001	0.000	0.000	0.000	0.000
82	A	394	GLN	0	-0.004	-0.004	37.105	0.000	0.000	0.000	0.000	0.000	0.000
83	A	395	SER	0	0.006	-0.008	35.419	0.006	0.006	0.000	0.000	0.000	0.000
84	A	396	VAL	0	-0.025	-0.015	34.331	0.004	0.004	0.000	0.000	0.000	0.000
85	A	397	GLU	-1	-0.887	-0.916	34.003	0.069	0.069	0.000	0.000	0.000	0.000
86	A	398	LEU	0	0.040	0.039	29.561	0.001	0.001	0.000	0.000	0.000	0.000
87	A	399	ILE	0	0.003	-0.013	29.919	0.006	0.006	0.000	0.000	0.000	0.000
88	A	400	CYS	0	-0.068	-0.026	29.268	0.000	0.000	0.000	0.000	0.000	0.000
89	A	401	ASP	-1	-0.789	-0.886	29.251	0.081	0.081	0.000	0.000	0.000	0.000
90	A	402	LYS	1	0.864	0.946	25.697	-0.116	-0.116	0.000	0.000	0.000	0.000
91	A	403	LEU	0	-0.056	0.011	24.554	0.012	0.012	0.000	0.000	0.000	0.000
92	A	404	LYS	1	0.860	0.933	23.836	-0.094	-0.094	0.000	0.000	0.000	0.000
93	A	405	THR	0	0.003	0.023	26.772	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	406	PRO	0	-0.012	-0.030	23.645	0.001	0.001	0.000	0.000	0.000	0.000
95	A	407	GLY	0	0.008	-0.006	25.500	0.000	0.000	0.000	0.000	0.000	0.000
96	A	408	PHE	0	0.063	0.030	26.537	0.000	0.000	0.000	0.000	0.000	0.000
97	A	409	SER	0	0.068	0.059	29.909	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	410	LYS	1	0.914	0.942	31.834	0.005	0.005	0.000	0.000	0.000	0.000
99	A	411	ASP	-1	-0.859	-0.916	34.812	0.010	0.010	0.000	0.000	0.000	0.000
100	A	412	TYR	0	-0.001	0.005	29.553	0.002	0.002	0.000	0.000	0.000	0.000
101	A	413	VAL	0	-0.005	-0.005	34.818	0.002	0.002	0.000	0.000	0.000	0.000
102	A	414	SER	0	-0.078	-0.045	37.130	0.001	0.001	0.000	0.000	0.000	0.000
103	A	415	LEU	0	-0.024	-0.004	36.941	0.000	0.000	0.000	0.000	0.000	0.000
104	A	416	VAL	0	0.007	-0.019	37.589	0.002	0.002	0.000	0.000	0.000	0.000
105	A	417	PHE	0	-0.008	-0.001	40.329	0.000	0.000	0.000	0.000	0.000	0.000
106	A	418	THR	0	0.039	0.009	41.831	0.000	0.000	0.000	0.000	0.000	0.000
107	A	419	PRO	0	-0.005	0.009	43.486	0.000	0.000	0.000	0.000	0.000	0.000
108	A	420	LEU	0	-0.008	-0.003	40.150	0.001	0.001	0.000	0.000	0.000	0.000
109	A	421	LEU	0	0.000	0.006	44.755	0.000	0.000	0.000	0.000	0.000	0.000
110	A	422	ASP	-1	-0.810	-0.875	47.021	0.016	0.016	0.000	0.000	0.000	0.000
111	A	423	ARG	1	0.693	0.831	47.478	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	424	THR	0	0.002	-0.015	47.408	0.001	0.001	0.000	0.000	0.000	0.000
113	A	425	LYS	1	0.932	0.954	49.735	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	426	GLU	-1	-0.858	-0.917	50.381	0.028	0.028	0.000	0.000	0.000	0.000
115	A	427	LYS	1	0.996	0.984	52.096	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	428	LYS	1	0.938	0.991	50.177	-0.039	-0.039	0.000	0.000	0.000	0.000
117	A	429	PRO	0	0.058	0.022	50.439	0.001	0.001	0.000	0.000	0.000	0.000
118	A	430	SER	0	0.055	0.007	46.728	0.000	0.000	0.000	0.000	0.000	0.000
119	A	431	VAL	0	-0.036	-0.003	45.877	0.002	0.002	0.000	0.000	0.000	0.000
120	A	432	ILE	0	0.011	0.009	46.201	0.001	0.001	0.000	0.000	0.000	0.000
121	A	433	GLU	-1	-0.857	-0.923	43.151	0.038	0.038	0.000	0.000	0.000	0.000
122	A	434	ALA	0	-0.006	-0.002	41.902	0.001	0.001	0.000	0.000	0.000	0.000
123	A	435	ILE	0	0.010	-0.002	41.488	0.001	0.001	0.000	0.000	0.000	0.000
124	A	436	ARG	1	0.781	0.861	42.589	-0.030	-0.030	0.000	0.000	0.000	0.000
125	A	437	LYS	1	0.934	0.964	38.576	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	438	ALA	0	0.041	0.032	37.732	0.001	0.001	0.000	0.000	0.000	0.000
127	A	439	LEU	0	-0.026	-0.017	38.046	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	440	LEU	0	-0.001	-0.008	38.895	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	441	THR	0	-0.037	-0.044	33.029	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	442	ILE	0	-0.009	-0.011	34.452	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	443	CYS	0	-0.066	-0.033	35.650	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	444	LYS	1	0.971	1.008	29.692	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	445	TYR	0	-0.121	-0.087	27.713	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	446	TYR	0	-0.126	-0.103	31.221	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	447	ASP	-1	-0.707	-0.813	35.016	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	448	PRO	0	0.004	-0.005	37.236	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	449	LEU	0	-0.040	-0.022	40.441	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	450	ALA	0	0.045	0.034	36.675	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	451	SER	0	0.020	0.023	37.077	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	452	SER	0	-0.041	-0.021	35.428	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	453	GLY	0	0.061	0.026	37.550	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	454	ARG	1	0.911	0.946	31.332	0.028	0.028	0.000	0.000	0.000	0.000
143	A	455	ASN	0	-0.014	-0.009	35.675	0.003	0.003	0.000	0.000	0.000	0.000
144	A	456	GLU	-1	-0.735	-0.845	39.780	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	457	ASP	-1	-0.883	-0.930	41.200	0.000	0.000	0.000	0.000	0.000	0.000
146	A	458	MET	0	0.016	0.016	37.991	0.001	0.001	0.000	0.000	0.000	0.000
147	A	459	LEU	0	-0.026	-0.001	43.005	0.002	0.002	0.000	0.000	0.000	0.000
148	A	460	LYS	1	0.927	0.944	45.031	0.010	0.010	0.000	0.000	0.000	0.000
149	A	461	ASP	-1	-0.726	-0.851	45.716	0.012	0.012	0.000	0.000	0.000	0.000
150	A	462	ILE	0	-0.011	0.000	43.207	0.002	0.002	0.000	0.000	0.000	0.000
151	A	463	LEU	0	0.001	-0.015	47.672	0.001	0.001	0.000	0.000	0.000	0.000
152	A	464	GLU	-1	-0.938	-0.968	50.642	0.004	0.004	0.000	0.000	0.000	0.000
153	A	465	HIS	1	0.759	0.855	49.315	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	466	MET	0	-0.049	-0.005	50.587	0.001	0.001	0.000	0.000	0.000	0.000
155	A	467	LYS	1	0.946	0.975	53.319	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	468	HIS	0	0.056	0.047	54.276	0.000	0.000	0.000	0.000	0.000	0.000
157	A	469	LYS	1	0.998	0.993	56.640	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	470	THR	0	-0.046	-0.031	56.535	0.000	0.000	0.000	0.000	0.000	0.000
159	A	471	PRO	0	0.019	0.002	56.937	0.000	0.000	0.000	0.000	0.000	0.000
160	A	472	GLN	0	0.000	-0.004	52.805	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	473	ILE	0	-0.006	0.012	51.636	0.000	0.000	0.000	0.000	0.000	0.000
162	A	474	ARG	1	0.832	0.924	52.225	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	475	MET	0	-0.048	-0.004	53.175	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	476	GLU	-1	-0.743	-0.859	48.881	0.023	0.023	0.000	0.000	0.000	0.000
165	A	477	CYS	0	-0.009	0.002	48.128	0.001	0.001	0.000	0.000	0.000	0.000
166	A	478	THR	0	0.003	-0.012	48.381	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	479	GLN	0	-0.026	-0.020	48.084	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	480	LEU	0	0.001	0.013	41.885	0.000	0.000	0.000	0.000	0.000	0.000
169	A	481	PHE	0	0.038	-0.002	44.226	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	482	ASN	0	0.007	0.009	45.506	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	483	ALA	0	0.009	0.007	42.090	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	484	SER	0	0.029	0.014	40.916	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	485	MET	0	-0.051	-0.023	41.472	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	486	LYS	1	0.852	0.926	43.148	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	487	GLU	-1	-0.945	-0.968	37.144	0.017	0.017	0.000	0.000	0.000	0.000
176	A	488	GLH	0	-0.093	-0.066	37.821	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	489	LYS	1	0.921	0.945	35.844	0.009	0.009	0.000	0.000	0.000	0.000
178	A	490	ASP	-1	-0.912	-0.933	33.216	-0.030	-0.030	0.000	0.000	0.000	0.000
179	A	491	GLY	0	-0.020	-0.011	36.253	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	492	TYR	0	0.036	0.006	39.545	0.002	0.002	0.000	0.000	0.000	0.000
181	A	493	SER	0	-0.010	-0.011	41.498	0.002	0.002	0.000	0.000	0.000	0.000
182	A	494	THR	0	0.006	-0.024	41.379	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	495	LEU	0	0.037	0.027	44.206	0.001	0.001	0.000	0.000	0.000	0.000
184	A	496	GLN	0	-0.024	-0.026	46.240	0.000	0.000	0.000	0.000	0.000	0.000
185	A	497	ARG	1	0.848	0.928	43.016	0.025	0.025	0.000	0.000	0.000	0.000
186	A	498	TYR	0	0.014	-0.018	46.348	0.002	0.002	0.000	0.000	0.000	0.000
187	A	499	LEU	0	-0.031	0.002	50.318	0.002	0.002	0.000	0.000	0.000	0.000
188	A	500	LYS	1	0.867	0.922	52.134	0.014	0.014	0.000	0.000	0.000	0.000
189	A	501	ASP	-1	-0.858	-0.923	54.744	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	502	GLU	-1	-0.947	-0.965	52.146	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	503	VAL	0	-0.027	-0.017	49.978	0.002	0.002	0.000	0.000	0.000	0.000
192	A	504	VAL	0	-0.035	-0.022	53.223	0.001	0.001	0.000	0.000	0.000	0.000
193	A	505	PRO	0	0.014	0.003	56.271	0.001	0.001	0.000	0.000	0.000	0.000
194	A	506	ILE	0	0.037	0.028	53.610	0.001	0.001	0.000	0.000	0.000	0.000
195	A	507	VAL	0	0.013	0.003	53.705	0.001	0.001	0.000	0.000	0.000	0.000
196	A	508	ILE	0	-0.029	-0.014	56.493	0.001	0.001	0.000	0.000	0.000	0.000
197	A	509	GLN	0	-0.023	-0.021	59.499	0.001	0.001	0.000	0.000	0.000	0.000
198	A	510	ILE	0	-0.016	0.014	55.489	0.001	0.001	0.000	0.000	0.000	0.000
199	A	511	VAL	0	-0.007	-0.010	58.300	0.001	0.001	0.000	0.000	0.000	0.000
200	A	512	ASN	0	-0.057	-0.040	60.506	0.000	0.000	0.000	0.000	0.000	0.000
201	A	513	ASP	-1	-0.745	-0.845	61.185	0.009	0.009	0.000	0.000	0.000	0.000
202	A	514	THR	0	0.039	0.006	63.280	0.000	0.000	0.000	0.000	0.000	0.000
203	A	515	GLN	0	-0.003	-0.005	61.846	0.000	0.000	0.000	0.000	0.000	0.000
204	A	516	PRO	0	0.003	-0.008	61.928	0.000	0.000	0.000	0.000	0.000	0.000
205	A	517	ALA	0	0.021	0.013	57.646	0.000	0.000	0.000	0.000	0.000	0.000
206	A	518	ILE	0	0.017	0.011	57.197	0.000	0.000	0.000	0.000	0.000	0.000
207	A	519	ARG	1	0.852	0.937	57.522	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	520	THR	0	-0.046	-0.025	55.498	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	521	ILE	0	0.019	0.017	51.962	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	522	GLY	0	0.054	0.021	53.722	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	523	PHE	0	-0.024	-0.035	55.792	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	524	GLU	-1	-0.889	-0.930	49.942	0.011	0.011	0.000	0.000	0.000	0.000
213	A	525	SER	0	-0.011	-0.039	51.178	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	526	PHE	0	-0.002	-0.015	52.045	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	527	ALA	0	0.018	0.009	53.118	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	528	ILE	0	-0.009	-0.003	47.201	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	529	LEU	0	0.026	0.007	49.431	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	530	ILE	0	-0.036	-0.012	51.124	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	531	LYS	1	0.881	0.947	48.727	0.004	0.004	0.000	0.000	0.000	0.000
220	A	532	ILE	0	-0.035	0.006	45.694	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	533	PHE	0	-0.016	-0.020	47.420	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	534	GLY	0	0.019	0.026	50.662	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	535	MET	0	0.014	-0.010	53.405	0.001	0.001	0.000	0.000	0.000	0.000
224	A	536	ASN	0	0.022	-0.003	56.998	0.001	0.001	0.000	0.000	0.000	0.000
225	A	537	THR	0	0.019	0.023	53.996	0.000	0.000	0.000	0.000	0.000	0.000
226	A	538	PHE	0	0.008	-0.008	52.874	0.000	0.000	0.000	0.000	0.000	0.000
227	A	539	VAL	0	0.032	0.028	58.786	0.001	0.001	0.000	0.000	0.000	0.000
228	A	540	LYS	1	1.003	0.996	62.186	0.010	0.010	0.000	0.000	0.000	0.000
229	A	541	THR	0	-0.004	-0.004	60.093	0.000	0.000	0.000	0.000	0.000	0.000
230	A	542	LEU	0	-0.028	-0.027	59.220	0.001	0.001	0.000	0.000	0.000	0.000
231	A	543	GLU	-1	-0.939	-0.979	63.099	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	544	HIS	0	-0.026	0.007	65.842	0.000	0.000	0.000	0.000	0.000	0.000
233	A	545	LEU	0	-0.063	-0.014	61.551	0.001	0.001	0.000	0.000	0.000	0.000
234	A	546	ASP	-1	-0.832	-0.913	66.286	0.001	0.001	0.000	0.000	0.000	0.000
235	A	547	ASN	0	0.043	-0.003	67.138	0.001	0.001	0.000	0.000	0.000	0.000
236	A	548	LEU	0	-0.027	-0.022	65.900	0.000	0.000	0.000	0.000	0.000	0.000
237	A	549	LYS	1	0.905	0.941	63.495	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	550	ARG	1	0.901	0.974	62.645	0.004	0.004	0.000	0.000	0.000	0.000
239	A	551	LYS	1	0.966	0.982	62.455	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	552	LYS	1	0.910	0.972	60.501	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	553	ILE	0	0.022	0.018	57.227	0.001	0.001	0.000	0.000	0.000	0.000
242	A	554	GLU	-1	-0.882	-0.951	57.750	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	555	GLU	-1	-0.921	-0.965	58.410	0.003	0.003	0.000	0.000	0.000	0.000
244	A	556	THR	0	-0.032	-0.032	54.166	0.001	0.001	0.000	0.000	0.000	0.000
245	A	557	VAL	0	-0.076	-0.029	53.573	0.000	0.000	0.000	0.000	0.000	0.000
246	A	558	LYS	1	0.874	0.948	53.298	0.000	0.000	0.000	0.000	0.000	0.000
247	A	559	THR	0	-0.028	0.011	51.366	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:313:SER)