FMO DATABASE

FMODB ID: 6N45Z

Calculation Name: 5FOC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FOC

Chain ID: A

ChEMBL ID:

UniProt ID: C6KT64

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4748579.389673
FMO2-HF: Nuclear repulsion	4625651.871387
FMO2-HF: Total energy	-122927.518286
FMO2-MP2: Total energy	-123284.032227

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:273:SER)

Summations of interaction energy for fragment #1(A:273: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.
-3.6	0.774	1.046	-2.245	-3.175	0.006

Interaction energy analysis for fragmet #1(A:273:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / 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	275	GLU	-1	-0.806	-0.864	3.673	-3.345	-1.758	-0.005	-0.750	-0.833	0.003
4	A	276	TYR	0	-0.053	-0.065	5.391	0.493	0.604	-0.001	-0.004	-0.105	0.000
5	A	277	THR	0	-0.018	-0.018	8.545	-0.126	-0.126	0.000	0.000	0.000	0.000
6	A	278	LEU	0	-0.025	0.002	11.580	0.077	0.077	0.000	0.000	0.000	0.000
7	A	279	ILE	0	-0.009	-0.017	13.857	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	280	LYS	1	0.778	0.867	17.530	0.061	0.061	0.000	0.000	0.000	0.000
9	A	281	ILE	0	-0.034	-0.008	20.443	-0.015	-0.015	0.000	0.000	0.000	0.000
10	A	282	PHE	0	0.010	0.015	22.783	0.018	0.018	0.000	0.000	0.000	0.000
11	A	283	VAL	0	0.014	-0.002	25.850	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	284	SER	0	-0.047	-0.045	28.836	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	285	ASN	0	-0.026	-0.019	32.216	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	286	VAL	0	0.030	0.008	30.988	0.007	0.007	0.000	0.000	0.000	0.000
15	A	287	LYS	1	0.853	0.913	33.332	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	288	ASP	-1	-0.833	-0.895	34.753	0.053	0.053	0.000	0.000	0.000	0.000
17	A	289	PHE	0	-0.012	-0.011	26.877	0.006	0.006	0.000	0.000	0.000	0.000
18	A	290	TYR	0	-0.007	-0.015	32.571	0.006	0.006	0.000	0.000	0.000	0.000
19	A	291	SER	0	-0.004	-0.012	34.670	0.002	0.002	0.000	0.000	0.000	0.000
20	A	292	ILE	0	-0.015	-0.009	31.023	0.003	0.003	0.000	0.000	0.000	0.000
21	A	293	PHE	0	0.026	0.019	29.201	0.008	0.008	0.000	0.000	0.000	0.000
22	A	294	MET	0	0.010	0.012	32.557	0.006	0.006	0.000	0.000	0.000	0.000
23	A	295	ASN	0	0.013	0.018	35.877	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	296	SER	0	0.009	0.018	31.229	0.004	0.004	0.000	0.000	0.000	0.000
25	A	297	ILE	0	-0.024	0.019	32.293	0.005	0.005	0.000	0.000	0.000	0.000
26	A	298	ARG	1	0.918	0.951	34.769	-0.072	-0.072	0.000	0.000	0.000	0.000
27	A	299	SER	0	-0.030	-0.027	34.755	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	300	SER	0	-0.026	-0.033	32.463	0.001	0.001	0.000	0.000	0.000	0.000
29	A	301	GLN	0	0.015	-0.012	34.541	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	302	SER	0	-0.034	-0.008	37.645	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	303	VAL	0	-0.021	-0.020	34.587	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	304	LEU	0	-0.045	-0.014	32.879	0.002	0.002	0.000	0.000	0.000	0.000
33	A	305	ASN	0	-0.074	-0.010	37.376	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	361	THR	0	0.054	0.017	27.233	0.002	0.002	0.000	0.000	0.000	0.000
35	A	362	PHE	0	-0.008	-0.018	26.963	0.017	0.017	0.000	0.000	0.000	0.000
36	A	363	PHE	0	0.008	0.002	27.956	0.002	0.002	0.000	0.000	0.000	0.000
37	A	364	THR	0	-0.006	-0.002	26.597	0.005	0.005	0.000	0.000	0.000	0.000
38	A	365	ASP	-1	-0.895	-0.933	29.031	0.123	0.123	0.000	0.000	0.000	0.000
39	A	366	PHE	0	-0.029	-0.024	32.318	0.002	0.002	0.000	0.000	0.000	0.000
40	A	367	GLU	-1	-0.844	-0.935	34.275	0.096	0.096	0.000	0.000	0.000	0.000
41	A	368	LYS	1	0.922	0.960	36.719	-0.064	-0.064	0.000	0.000	0.000	0.000
42	A	369	GLY	0	-0.015	-0.007	39.119	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	370	GLU	-1	-0.787	-0.873	33.051	0.101	0.101	0.000	0.000	0.000	0.000
44	A	371	GLU	-1	-0.798	-0.876	37.213	0.074	0.074	0.000	0.000	0.000	0.000
45	A	372	ASP	-1	-0.832	-0.920	39.500	0.052	0.052	0.000	0.000	0.000	0.000
46	A	373	LEU	0	-0.036	-0.021	33.042	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	374	LYS	1	0.801	0.896	35.212	-0.076	-0.076	0.000	0.000	0.000	0.000
48	A	375	ASN	0	-0.039	-0.031	36.662	0.002	0.002	0.000	0.000	0.000	0.000
49	A	376	LYS	1	0.830	0.918	34.601	-0.054	-0.054	0.000	0.000	0.000	0.000
50	A	377	ILE	0	0.019	0.011	30.778	0.000	0.000	0.000	0.000	0.000	0.000
51	A	378	TRP	0	0.001	-0.019	33.256	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	379	ASN	0	-0.022	-0.017	36.035	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	380	GLU	-1	-0.740	-0.855	36.181	0.043	0.043	0.000	0.000	0.000	0.000
54	A	381	ASP	-1	-0.777	-0.870	36.312	0.036	0.036	0.000	0.000	0.000	0.000
55	A	382	PHE	0	0.002	0.002	29.403	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	383	PHE	0	-0.036	-0.035	29.923	0.004	0.004	0.000	0.000	0.000	0.000
57	A	384	VAL	0	-0.058	-0.028	32.810	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	385	LYS	1	0.799	0.880	35.088	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	386	ASP	-1	-0.825	-0.898	32.345	0.044	0.044	0.000	0.000	0.000	0.000
60	A	387	LYS	1	0.790	0.899	27.787	-0.062	-0.062	0.000	0.000	0.000	0.000
61	A	388	LYS	1	0.853	0.941	24.844	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	389	VAL	0	0.021	0.015	26.363	0.010	0.010	0.000	0.000	0.000	0.000
63	A	390	ILE	0	-0.052	-0.025	21.060	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	391	PHE	0	0.048	0.020	21.593	0.023	0.023	0.000	0.000	0.000	0.000
65	A	392	LEU	0	0.022	0.014	15.626	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	393	GLY	0	0.024	0.031	16.835	0.041	0.041	0.000	0.000	0.000	0.000
67	A	394	SER	0	0.037	0.025	11.923	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	395	THR	0	-0.015	-0.027	13.302	0.018	0.018	0.000	0.000	0.000	0.000
69	A	396	LEU	0	0.019	0.014	8.913	-0.079	-0.079	0.000	0.000	0.000	0.000
70	A	397	LYS	1	0.813	0.902	12.753	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	398	PRO	0	0.038	0.036	13.798	0.051	0.051	0.000	0.000	0.000	0.000
72	A	399	GLU	-1	-0.724	-0.864	16.665	-0.274	-0.274	0.000	0.000	0.000	0.000
73	A	400	THR	0	-0.068	-0.056	19.389	0.034	0.034	0.000	0.000	0.000	0.000
74	A	401	ALA	0	0.029	0.016	19.552	0.026	0.026	0.000	0.000	0.000	0.000
75	A	402	TYR	0	0.054	0.025	21.532	0.020	0.020	0.000	0.000	0.000	0.000
76	A	403	GLY	0	0.057	0.017	24.612	0.013	0.013	0.000	0.000	0.000	0.000
77	A	404	GLN	0	-0.074	-0.022	22.661	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	405	ASN	0	0.022	-0.018	25.147	0.001	0.001	0.000	0.000	0.000	0.000
79	A	406	TYR	0	-0.020	-0.036	26.128	0.003	0.003	0.000	0.000	0.000	0.000
80	A	407	THR	0	0.025	0.013	22.357	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	408	PHE	0	0.003	0.004	21.272	0.006	0.006	0.000	0.000	0.000	0.000
82	A	409	ILE	0	0.053	0.025	20.836	0.013	0.013	0.000	0.000	0.000	0.000
83	A	410	ASN	0	0.041	0.013	20.246	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	411	PRO	0	-0.036	-0.018	22.391	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	412	ASN	0	-0.023	-0.038	25.030	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	413	GLU	-1	-0.864	-0.924	20.655	0.311	0.311	0.000	0.000	0.000	0.000
87	A	414	TYR	0	-0.008	-0.007	22.643	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	415	TYR	0	-0.049	-0.045	18.533	0.028	0.028	0.000	0.000	0.000	0.000
89	A	416	TYR	0	-0.030	-0.056	20.237	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	417	LEU	0	-0.021	-0.003	21.766	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	418	THR	0	-0.003	-0.018	19.467	0.004	0.004	0.000	0.000	0.000	0.000
92	A	419	LEU	0	0.004	0.008	22.889	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	420	GLY	0	0.044	-0.003	20.296	0.024	0.024	0.000	0.000	0.000	0.000
94	A	421	PHE	0	0.000	0.002	18.877	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	422	ASP	-1	-0.761	-0.843	19.887	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	423	LYS	1	0.950	0.975	18.853	0.043	0.043	0.000	0.000	0.000	0.000
97	A	424	GLN	0	0.018	0.024	11.017	-0.072	-0.072	0.000	0.000	0.000	0.000
98	A	436	ASN	0	0.006	-0.003	18.032	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	437	ILE	0	0.043	0.031	20.579	0.012	0.012	0.000	0.000	0.000	0.000
100	A	438	MET	0	-0.030	0.001	22.812	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	439	THR	0	0.022	-0.015	25.776	0.011	0.011	0.000	0.000	0.000	0.000
102	A	440	LYS	1	0.842	0.891	28.217	-0.118	-0.118	0.000	0.000	0.000	0.000
103	A	441	GLU	-1	-0.906	-0.944	29.531	0.059	0.059	0.000	0.000	0.000	0.000
104	A	442	GLU	-1	-0.713	-0.821	27.954	0.086	0.086	0.000	0.000	0.000	0.000
105	A	443	ILE	0	-0.010	-0.001	24.267	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	444	ILE	0	-0.009	-0.006	26.784	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	445	ASN	0	-0.017	-0.012	29.614	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	446	SER	0	-0.029	-0.014	26.107	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	447	CYS	0	-0.071	-0.009	22.949	0.000	0.000	0.000	0.000	0.000	0.000
110	A	448	PRO	0	-0.013	0.005	24.147	0.001	0.001	0.000	0.000	0.000	0.000
111	A	449	ASN	0	-0.026	-0.040	21.746	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	450	ILE	0	0.035	0.020	24.159	0.014	0.014	0.000	0.000	0.000	0.000
113	A	451	TYR	0	-0.025	-0.028	19.366	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	452	VAL	0	0.006	0.008	21.367	0.014	0.014	0.000	0.000	0.000	0.000
115	A	453	CYS	0	-0.050	-0.029	16.349	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	454	SER	0	0.021	-0.002	13.843	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	455	GLU	-1	-0.811	-0.881	16.371	0.373	0.373	0.000	0.000	0.000	0.000
118	A	456	ASN	0	-0.043	-0.033	9.787	0.078	0.078	0.000	0.000	0.000	0.000
119	A	457	SER	0	-0.044	-0.018	11.732	0.059	0.059	0.000	0.000	0.000	0.000
120	A	458	LEU	0	0.015	0.018	12.809	0.015	0.015	0.000	0.000	0.000	0.000
121	A	459	TYR	0	0.024	-0.030	13.300	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	460	ASN	0	-0.021	-0.005	8.704	0.158	0.158	0.000	0.000	0.000	0.000
123	A	461	LEU	0	-0.007	-0.022	10.311	-0.044	-0.044	0.000	0.000	0.000	0.000
124	A	462	ALA	0	0.003	0.011	12.756	-0.076	-0.076	0.000	0.000	0.000	0.000
125	A	463	TYR	0	-0.028	-0.007	7.644	-0.028	-0.028	0.000	0.000	0.000	0.000
126	A	464	GLN	0	-0.027	-0.018	6.551	-0.342	-0.342	0.000	0.000	0.000	0.000
127	A	465	GLY	0	0.030	0.022	10.986	-0.136	-0.136	0.000	0.000	0.000	0.000
128	A	466	ILE	0	-0.060	-0.026	12.047	-0.050	-0.050	0.000	0.000	0.000	0.000
129	A	467	ILE	0	-0.014	-0.010	15.776	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	468	PRO	0	-0.006	-0.007	17.495	0.017	0.017	0.000	0.000	0.000	0.000
131	A	469	LEU	0	-0.012	-0.006	17.007	0.030	0.030	0.000	0.000	0.000	0.000
132	A	470	LEU	0	-0.045	-0.026	20.682	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	471	LYS	1	0.755	0.852	24.303	-0.098	-0.098	0.000	0.000	0.000	0.000
134	A	524	ASP	-1	-0.800	-0.877	20.193	0.289	0.289	0.000	0.000	0.000	0.000
135	A	525	VAL	0	-0.011	-0.019	18.422	0.004	0.004	0.000	0.000	0.000	0.000
136	A	526	PHE	0	0.007	0.010	21.684	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	527	ILE	0	-0.019	0.011	21.348	0.004	0.004	0.000	0.000	0.000	0.000
138	A	528	LEU	0	0.006	-0.002	25.052	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	529	ASN	0	-0.005	-0.023	26.562	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	530	LYS	1	0.880	0.962	24.182	-0.196	-0.196	0.000	0.000	0.000	0.000
141	A	531	ILE	0	-0.002	0.005	25.573	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	532	LYS	1	0.849	0.922	25.410	-0.140	-0.140	0.000	0.000	0.000	0.000
143	A	533	GLY	0	0.057	0.022	24.919	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	534	GLU	-1	-0.853	-0.931	25.634	0.119	0.119	0.000	0.000	0.000	0.000
145	A	535	HIS	0	-0.029	-0.009	29.119	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	536	PHE	0	0.037	0.016	25.003	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	537	VAL	0	-0.066	-0.027	27.670	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	538	GLY	0	0.016	0.007	29.698	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	539	LEU	0	-0.005	0.003	29.270	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	540	GLU	-1	-0.820	-0.880	30.406	0.024	0.024	0.000	0.000	0.000	0.000
151	A	541	THR	0	-0.021	-0.016	26.206	0.005	0.005	0.000	0.000	0.000	0.000
152	A	542	TYR	0	0.004	0.002	27.122	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	543	THR	0	0.053	0.035	22.020	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	544	ASN	0	0.027	-0.004	24.322	0.010	0.010	0.000	0.000	0.000	0.000
155	A	545	ILE	0	-0.031	-0.016	20.149	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	546	SER	0	-0.013	-0.011	24.723	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	547	LYS	1	0.827	0.898	26.523	0.039	0.039	0.000	0.000	0.000	0.000
158	A	548	ILE	0	-0.023	0.003	29.662	0.003	0.003	0.000	0.000	0.000	0.000
159	A	549	LYS	1	0.807	0.885	27.915	0.038	0.038	0.000	0.000	0.000	0.000
160	A	550	ASN	0	0.045	0.023	31.074	0.000	0.000	0.000	0.000	0.000	0.000
161	A	551	LEU	0	-0.001	0.018	25.526	0.004	0.004	0.000	0.000	0.000	0.000
162	A	552	TYR	0	-0.023	-0.017	28.520	0.007	0.007	0.000	0.000	0.000	0.000
163	A	553	ILE	0	-0.015	0.004	25.397	0.002	0.002	0.000	0.000	0.000	0.000
164	A	554	LEU	0	0.003	-0.005	26.148	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	555	PRO	0	-0.009	0.001	25.349	0.012	0.012	0.000	0.000	0.000	0.000
166	A	556	MET	0	0.028	0.003	20.785	0.001	0.001	0.000	0.000	0.000	0.000
167	A	557	THR	0	-0.014	0.001	21.943	0.019	0.019	0.000	0.000	0.000	0.000
168	A	558	THR	0	-0.013	-0.002	20.261	0.015	0.015	0.000	0.000	0.000	0.000
169	A	559	ILE	0	-0.016	0.002	16.282	0.042	0.042	0.000	0.000	0.000	0.000
170	A	560	LYS	1	0.901	0.955	14.045	-0.397	-0.397	0.000	0.000	0.000	0.000
171	A	561	MET	0	0.070	0.037	14.237	0.049	0.049	0.000	0.000	0.000	0.000
172	A	562	ASN	0	-0.020	-0.003	10.795	-0.110	-0.110	0.000	0.000	0.000	0.000
173	A	563	ILE	0	-0.049	-0.017	9.162	0.188	0.188	0.000	0.000	0.000	0.000
174	A	564	SER	0	0.046	-0.005	9.185	-0.177	-0.177	0.000	0.000	0.000	0.000
175	A	565	THR	0	0.004	-0.016	10.504	0.022	0.022	0.000	0.000	0.000	0.000
176	A	566	GLY	0	0.016	0.022	13.754	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	567	ILE	0	0.000	0.018	15.730	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	568	VAL	0	-0.019	-0.004	15.534	0.003	0.003	0.000	0.000	0.000	0.000
179	A	569	PRO	0	-0.025	0.004	17.507	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	570	CYS	0	-0.070	-0.006	20.391	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	571	VAL	0	0.001	-0.011	21.640	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	572	SER	0	0.039	-0.003	23.913	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	573	SER	0	-0.016	0.003	26.346	0.000	0.000	0.000	0.000	0.000	0.000
184	A	574	ASP	-1	-0.726	-0.831	23.278	-0.074	-0.074	0.000	0.000	0.000	0.000
185	A	575	SER	0	-0.004	-0.032	20.113	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	576	THR	0	-0.009	-0.007	22.421	0.006	0.006	0.000	0.000	0.000	0.000
187	A	577	ASP	-1	-0.800	-0.871	19.390	0.109	0.109	0.000	0.000	0.000	0.000
188	A	578	ASP	-1	-0.775	-0.885	21.509	0.057	0.057	0.000	0.000	0.000	0.000
189	A	579	TYR	0	-0.080	-0.068	23.691	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	580	ALA	0	0.003	-0.004	25.438	0.002	0.002	0.000	0.000	0.000	0.000
191	A	581	CYS	0	-0.056	-0.019	24.553	0.007	0.007	0.000	0.000	0.000	0.000
192	A	582	LEU	0	0.020	0.017	26.687	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	583	GLU	-1	-0.897	-0.915	29.183	0.034	0.034	0.000	0.000	0.000	0.000
194	A	584	ASP	-1	-0.750	-0.875	29.408	0.090	0.090	0.000	0.000	0.000	0.000
195	A	585	ILE	0	-0.017	-0.009	28.136	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	586	ARG	1	0.846	0.915	32.182	-0.030	-0.030	0.000	0.000	0.000	0.000
197	A	587	LYS	1	0.864	0.929	32.250	-0.065	-0.065	0.000	0.000	0.000	0.000
198	A	588	LYS	1	0.921	0.952	34.118	-0.080	-0.080	0.000	0.000	0.000	0.000
199	A	589	LYS	1	0.899	0.942	36.174	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	590	ASN	0	0.035	0.012	37.148	0.001	0.001	0.000	0.000	0.000	0.000
201	A	591	TYR	0	0.021	0.018	32.390	0.003	0.003	0.000	0.000	0.000	0.000
202	A	592	TYR	0	-0.029	-0.020	29.619	0.003	0.003	0.000	0.000	0.000	0.000
203	A	593	CYS	0	-0.054	-0.033	34.918	0.000	0.000	0.000	0.000	0.000	0.000
204	A	594	GLU	-1	-0.943	-0.941	37.857	0.059	0.059	0.000	0.000	0.000	0.000
205	A	595	LYS	1	0.849	0.928	31.455	-0.112	-0.112	0.000	0.000	0.000	0.000
206	A	596	TYR	0	-0.013	-0.023	29.357	0.008	0.008	0.000	0.000	0.000	0.000
207	A	597	ASN	0	0.021	0.035	33.713	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	598	LEU	0	-0.054	-0.024	31.435	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	599	LYS	1	0.919	0.929	35.812	-0.041	-0.041	0.000	0.000	0.000	0.000
210	A	600	GLU	-1	-0.714	-0.853	37.652	0.032	0.032	0.000	0.000	0.000	0.000
211	A	601	GLU	-1	-0.835	-0.912	38.631	0.033	0.033	0.000	0.000	0.000	0.000
212	A	602	GLN	0	0.033	0.043	34.523	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	603	LEU	0	-0.006	0.020	33.273	0.000	0.000	0.000	0.000	0.000	0.000
214	A	604	LYS	1	0.819	0.903	34.714	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	605	ASN	0	0.013	0.029	31.014	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	606	ASN	0	0.032	0.008	32.490	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	607	SER	0	-0.046	-0.008	27.069	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	608	GLU	-1	-0.829	-0.910	28.936	-0.043	-0.043	0.000	0.000	0.000	0.000
219	A	609	SER	0	-0.027	-0.026	27.521	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	610	CYS	0	-0.055	-0.007	24.138	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	611	ILE	0	-0.028	-0.017	20.861	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	612	GLU	-1	-0.925	-0.961	25.527	-0.072	-0.072	0.000	0.000	0.000	0.000
223	A	613	LEU	0	-0.057	-0.041	23.909	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	614	PRO	0	0.069	0.027	27.505	0.011	0.011	0.000	0.000	0.000	0.000
225	A	615	GLU	-1	-0.944	-0.970	30.284	-0.060	-0.060	0.000	0.000	0.000	0.000
226	A	616	ILE	0	-0.148	-0.058	28.295	0.009	0.009	0.000	0.000	0.000	0.000
227	A	617	GLY	0	0.069	0.044	31.377	0.007	0.007	0.000	0.000	0.000	0.000
228	A	618	ASN	0	0.043	0.008	29.568	0.001	0.001	0.000	0.000	0.000	0.000
229	A	619	ASN	0	-0.019	-0.036	29.066	0.012	0.012	0.000	0.000	0.000	0.000
230	A	620	THR	0	0.034	0.024	25.457	0.010	0.010	0.000	0.000	0.000	0.000
231	A	621	GLY	0	-0.001	-0.002	25.234	0.007	0.007	0.000	0.000	0.000	0.000
232	A	622	LYS	1	0.909	0.964	26.036	0.001	0.001	0.000	0.000	0.000	0.000
233	A	623	TYR	0	0.069	0.043	28.962	0.007	0.007	0.000	0.000	0.000	0.000
234	A	624	TYR	0	0.036	-0.007	25.923	0.005	0.005	0.000	0.000	0.000	0.000
235	A	625	TYR	0	-0.014	-0.010	27.781	0.011	0.011	0.000	0.000	0.000	0.000
236	A	626	GLU	-1	-0.837	-0.921	28.897	0.017	0.017	0.000	0.000	0.000	0.000
237	A	627	LYS	1	0.874	0.959	29.530	0.018	0.018	0.000	0.000	0.000	0.000
238	A	628	GLU	-1	-0.837	-0.922	26.250	0.040	0.040	0.000	0.000	0.000	0.000
239	A	629	LYS	1	0.846	0.926	29.476	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	630	VAL	0	0.016	0.019	26.652	0.009	0.009	0.000	0.000	0.000	0.000
241	A	631	SER	0	0.010	0.002	29.409	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	632	SER	0	-0.028	-0.015	28.872	0.001	0.001	0.000	0.000	0.000	0.000
243	A	633	TYR	0	0.038	-0.020	23.921	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	634	LYS	1	0.782	0.876	23.813	-0.102	-0.102	0.000	0.000	0.000	0.000
245	A	635	ASP	-1	-0.830	-0.876	25.408	0.109	0.109	0.000	0.000	0.000	0.000
246	A	636	VAL	0	0.079	0.028	23.566	0.007	0.007	0.000	0.000	0.000	0.000
247	A	637	LYS	1	0.820	0.906	22.570	-0.066	-0.066	0.000	0.000	0.000	0.000
248	A	638	LEU	0	-0.018	-0.008	21.746	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	639	GLN	0	0.002	-0.001	14.230	-0.030	-0.030	0.000	0.000	0.000	0.000
250	A	640	LYS	1	0.893	0.941	18.150	-0.061	-0.061	0.000	0.000	0.000	0.000
251	A	641	ILE	0	-0.011	-0.005	19.895	-0.024	-0.024	0.000	0.000	0.000	0.000
252	A	642	LYS	1	0.894	0.939	15.732	-0.191	-0.191	0.000	0.000	0.000	0.000
253	A	643	GLU	-1	-0.802	-0.895	13.576	0.270	0.270	0.000	0.000	0.000	0.000
254	A	644	VAL	0	-0.037	-0.013	16.676	-0.044	-0.044	0.000	0.000	0.000	0.000
255	A	645	LEU	0	-0.004	0.009	19.404	-0.035	-0.035	0.000	0.000	0.000	0.000
256	A	646	TYR	0	-0.041	-0.020	12.083	-0.044	-0.044	0.000	0.000	0.000	0.000
257	A	647	LYS	1	0.857	0.911	13.144	-0.112	-0.112	0.000	0.000	0.000	0.000
258	A	648	LYS	1	0.841	0.903	17.011	0.051	0.051	0.000	0.000	0.000	0.000
259	A	649	GLN	0	0.028	-0.010	19.774	-0.020	-0.020	0.000	0.000	0.000	0.000
260	A	650	TYR	0	-0.030	-0.006	14.150	-0.021	-0.021	0.000	0.000	0.000	0.000
261	A	651	PHE	0	0.016	0.000	14.994	-0.025	-0.025	0.000	0.000	0.000	0.000
262	A	652	GLU	-1	-0.778	-0.871	20.203	-0.107	-0.107	0.000	0.000	0.000	0.000
263	A	653	GLY	0	0.005	0.016	22.689	0.011	0.011	0.000	0.000	0.000	0.000
264	A	654	ILE	0	-0.016	-0.007	24.258	-0.026	-0.026	0.000	0.000	0.000	0.000
265	A	655	MET	0	-0.012	0.015	22.870	0.003	0.003	0.000	0.000	0.000	0.000
266	A	656	THR	0	0.016	-0.011	26.287	0.001	0.001	0.000	0.000	0.000	0.000
267	A	657	VAL	0	-0.011	0.002	26.220	0.010	0.010	0.000	0.000	0.000	0.000
268	A	658	ASP	-1	-0.825	-0.896	27.859	-0.103	-0.103	0.000	0.000	0.000	0.000
269	A	659	PRO	0	-0.031	-0.019	25.387	0.000	0.000	0.000	0.000	0.000	0.000
270	A	660	TYR	0	0.053	0.002	21.613	-0.020	-0.020	0.000	0.000	0.000	0.000
271	A	661	LYS	1	0.845	0.920	26.712	0.080	0.080	0.000	0.000	0.000	0.000
272	A	662	GLY	0	0.052	0.033	29.438	0.001	0.001	0.000	0.000	0.000	0.000
273	A	663	MET	0	-0.047	-0.002	22.078	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	664	LYS	1	0.817	0.895	23.794	0.204	0.204	0.000	0.000	0.000	0.000
275	A	665	THR	0	0.060	0.000	19.772	-0.023	-0.023	0.000	0.000	0.000	0.000
276	A	666	PHE	0	0.010	0.021	16.567	-0.045	-0.045	0.000	0.000	0.000	0.000
277	A	667	ASN	0	0.000	-0.014	17.876	-0.107	-0.107	0.000	0.000	0.000	0.000
278	A	668	CYS	0	0.014	0.026	19.188	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	669	ARG	1	0.811	0.888	13.478	0.400	0.400	0.000	0.000	0.000	0.000
280	A	670	LYS	1	0.845	0.928	14.734	0.499	0.499	0.000	0.000	0.000	0.000
281	A	671	LEU	0	0.050	0.015	15.812	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	672	ALA	0	0.000	0.009	17.313	0.026	0.026	0.000	0.000	0.000	0.000
283	A	673	LYS	1	0.788	0.882	8.995	1.371	1.371	0.000	0.000	0.000	0.000
284	A	674	GLN	0	0.013	0.004	14.864	0.080	0.080	0.000	0.000	0.000	0.000
285	A	675	ASN	0	0.001	-0.006	16.793	0.050	0.050	0.000	0.000	0.000	0.000
286	A	676	ILE	0	0.022	0.021	16.572	0.029	0.029	0.000	0.000	0.000	0.000
287	A	677	ILE	0	0.006	0.009	13.170	0.037	0.037	0.000	0.000	0.000	0.000
288	A	678	ARG	1	0.830	0.907	16.814	0.234	0.234	0.000	0.000	0.000	0.000
289	A	679	ASN	0	-0.050	-0.030	19.980	0.014	0.014	0.000	0.000	0.000	0.000
290	A	680	LEU	0	-0.010	0.008	19.502	0.024	0.024	0.000	0.000	0.000	0.000
291	A	681	ASP	-1	-0.788	-0.879	20.146	-0.080	-0.080	0.000	0.000	0.000	0.000
292	A	682	GLY	0	-0.034	-0.037	16.659	0.024	0.024	0.000	0.000	0.000	0.000
293	A	683	PHE	0	-0.041	-0.006	12.924	0.003	0.003	0.000	0.000	0.000	0.000
294	A	684	LEU	0	-0.014	-0.002	8.407	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	685	TYR	0	-0.013	-0.032	7.757	0.201	0.201	0.000	0.000	0.000	0.000
296	A	686	SER	0	-0.010	-0.023	2.578	-3.625	-2.214	0.938	-1.070	-1.279	0.007
297	A	687	GLU	-1	-0.723	-0.790	3.060	0.927	2.192	0.114	-0.421	-0.958	-0.004

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Interactive mode: IFIE and PIEDA for fragment #1(A:273:SER)