FMO DATABASE

FMODB ID: 2JMGR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4735879.320445
FMO2-HF: Nuclear repulsion	4612952.39569
FMO2-HF: Total energy	-122926.924756
FMO2-MP2: Total energy	-123283.455687

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.
-2.638	1.308	0.658	-1.793	-2.811	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 : 0.002 / q_NPA : -0.012

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	-0.801	-0.873	3.814	-3.079	-1.476	-0.015	-0.699	-0.890	0.003
4	A	276	TYR	0	-0.091	-0.086	5.172	0.675	0.771	-0.001	-0.005	-0.090	0.000
5	A	277	THR	0	-0.016	-0.015	8.512	-0.085	-0.085	0.000	0.000	0.000	0.000
6	A	278	LEU	0	-0.015	-0.013	11.364	0.080	0.080	0.000	0.000	0.000	0.000
7	A	279	ILE	0	-0.027	-0.015	13.706	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	280	LYS	1	0.776	0.866	17.388	0.122	0.122	0.000	0.000	0.000	0.000
9	A	281	ILE	0	-0.024	-0.011	20.027	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	282	PHE	0	-0.006	0.006	22.548	0.016	0.016	0.000	0.000	0.000	0.000
11	A	283	VAL	0	0.027	0.003	25.764	0.000	0.000	0.000	0.000	0.000	0.000
12	A	284	SER	0	-0.029	-0.019	28.551	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	285	ASN	0	-0.034	-0.013	31.909	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	286	VAL	0	0.045	0.015	30.865	0.007	0.007	0.000	0.000	0.000	0.000
15	A	287	LYS	1	0.855	0.913	33.314	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	288	ASP	-1	-0.849	-0.923	34.953	0.031	0.031	0.000	0.000	0.000	0.000
17	A	289	PHE	0	-0.019	-0.018	26.947	0.006	0.006	0.000	0.000	0.000	0.000
18	A	290	TYR	0	0.023	0.004	32.588	0.006	0.006	0.000	0.000	0.000	0.000
19	A	291	SER	0	0.000	0.000	34.627	0.003	0.003	0.000	0.000	0.000	0.000
20	A	292	ILE	0	-0.016	0.000	31.226	0.004	0.004	0.000	0.000	0.000	0.000
21	A	293	PHE	0	0.033	0.019	29.259	0.007	0.007	0.000	0.000	0.000	0.000
22	A	294	MET	0	0.005	-0.001	32.857	0.006	0.006	0.000	0.000	0.000	0.000
23	A	295	ASN	0	-0.007	0.008	36.111	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	296	SER	0	0.004	0.015	31.763	0.004	0.004	0.000	0.000	0.000	0.000
25	A	297	ILE	0	-0.006	0.018	32.411	0.005	0.005	0.000	0.000	0.000	0.000
26	A	298	ARG	1	0.929	0.957	35.147	-0.054	-0.054	0.000	0.000	0.000	0.000
27	A	299	SER	0	-0.034	-0.026	35.255	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	300	SER	0	-0.018	-0.023	33.093	0.002	0.002	0.000	0.000	0.000	0.000
29	A	301	GLN	0	0.016	-0.004	35.194	0.000	0.000	0.000	0.000	0.000	0.000
30	A	302	SER	0	-0.040	-0.012	38.215	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	303	VAL	0	-0.022	-0.013	34.968	0.000	0.000	0.000	0.000	0.000	0.000
32	A	304	LEU	0	-0.067	-0.025	33.296	0.002	0.002	0.000	0.000	0.000	0.000
33	A	305	ASN	0	-0.044	-0.001	37.906	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	361	THR	0	0.053	0.013	27.542	0.000	0.000	0.000	0.000	0.000	0.000
35	A	362	PHE	0	-0.011	-0.017	27.288	0.014	0.014	0.000	0.000	0.000	0.000
36	A	363	PHE	0	-0.008	-0.006	28.234	0.000	0.000	0.000	0.000	0.000	0.000
37	A	364	THR	0	0.004	0.006	26.880	0.003	0.003	0.000	0.000	0.000	0.000
38	A	365	ASP	-1	-0.896	-0.932	29.225	0.104	0.104	0.000	0.000	0.000	0.000
39	A	366	PHE	0	-0.052	-0.040	32.591	0.001	0.001	0.000	0.000	0.000	0.000
40	A	367	GLU	-1	-0.856	-0.933	34.175	0.085	0.085	0.000	0.000	0.000	0.000
41	A	368	LYS	1	0.932	0.957	36.780	-0.053	-0.053	0.000	0.000	0.000	0.000
42	A	369	GLY	0	-0.027	-0.020	39.795	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	370	GLU	-1	-0.783	-0.864	33.567	0.078	0.078	0.000	0.000	0.000	0.000
44	A	371	GLU	-1	-0.804	-0.883	37.500	0.058	0.058	0.000	0.000	0.000	0.000
45	A	372	ASP	-1	-0.873	-0.934	39.746	0.036	0.036	0.000	0.000	0.000	0.000
46	A	373	LEU	0	-0.027	-0.021	33.325	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	374	LYS	1	0.840	0.913	35.507	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	375	ASN	0	-0.013	-0.018	36.664	0.001	0.001	0.000	0.000	0.000	0.000
49	A	376	LYS	1	0.839	0.933	34.410	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	377	ILE	0	-0.014	-0.011	31.123	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	378	TRP	0	-0.020	-0.027	33.254	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	379	ASN	0	-0.008	-0.014	36.153	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	380	GLU	-1	-0.769	-0.865	36.444	0.022	0.022	0.000	0.000	0.000	0.000
54	A	381	ASP	-1	-0.790	-0.885	36.578	0.015	0.015	0.000	0.000	0.000	0.000
55	A	382	PHE	0	0.018	0.020	29.635	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	383	PHE	0	-0.022	-0.036	29.882	0.000	0.000	0.000	0.000	0.000	0.000
57	A	384	VAL	0	-0.063	-0.022	32.603	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	385	LYS	1	0.812	0.883	35.019	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	386	ASP	-1	-0.858	-0.910	32.628	0.020	0.020	0.000	0.000	0.000	0.000
60	A	387	LYS	1	0.794	0.892	28.064	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	388	LYS	1	0.874	0.958	25.066	0.035	0.035	0.000	0.000	0.000	0.000
62	A	389	VAL	0	0.017	0.010	26.268	0.008	0.008	0.000	0.000	0.000	0.000
63	A	390	ILE	0	-0.050	-0.022	20.901	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	391	PHE	0	0.028	0.000	21.282	0.020	0.020	0.000	0.000	0.000	0.000
65	A	392	LEU	0	0.044	0.035	15.452	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	393	GLY	0	-0.001	0.017	16.737	0.038	0.038	0.000	0.000	0.000	0.000
67	A	394	SER	0	0.053	0.028	11.965	-0.064	-0.064	0.000	0.000	0.000	0.000
68	A	395	THR	0	-0.009	-0.019	13.076	0.035	0.035	0.000	0.000	0.000	0.000
69	A	396	LEU	0	0.013	0.015	8.977	-0.102	-0.102	0.000	0.000	0.000	0.000
70	A	397	LYS	1	0.843	0.915	12.492	0.042	0.042	0.000	0.000	0.000	0.000
71	A	398	PRO	0	0.020	0.022	13.746	0.065	0.065	0.000	0.000	0.000	0.000
72	A	399	GLU	-1	-0.746	-0.867	16.566	-0.333	-0.333	0.000	0.000	0.000	0.000
73	A	400	THR	0	-0.065	-0.045	19.139	0.038	0.038	0.000	0.000	0.000	0.000
74	A	401	ALA	0	0.035	0.022	19.614	0.028	0.028	0.000	0.000	0.000	0.000
75	A	402	TYR	0	0.038	0.017	21.463	0.025	0.025	0.000	0.000	0.000	0.000
76	A	403	GLY	0	0.045	0.007	24.558	0.016	0.016	0.000	0.000	0.000	0.000
77	A	404	GLN	0	-0.058	-0.005	22.389	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	405	ASN	0	0.013	-0.020	24.904	0.001	0.001	0.000	0.000	0.000	0.000
79	A	406	TYR	0	-0.012	-0.032	26.065	0.006	0.006	0.000	0.000	0.000	0.000
80	A	407	THR	0	0.017	0.010	22.130	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	408	PHE	0	0.001	0.002	21.324	0.009	0.009	0.000	0.000	0.000	0.000
82	A	409	ILE	0	0.040	0.021	21.127	0.005	0.005	0.000	0.000	0.000	0.000
83	A	410	ASN	0	0.042	0.006	20.068	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	411	PRO	0	-0.039	-0.015	22.414	0.001	0.001	0.000	0.000	0.000	0.000
85	A	412	ASN	0	-0.027	-0.041	24.932	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	413	GLU	-1	-0.878	-0.925	20.750	0.269	0.269	0.000	0.000	0.000	0.000
87	A	414	TYR	0	-0.007	-0.017	23.067	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	415	TYR	0	-0.049	-0.043	18.796	0.025	0.025	0.000	0.000	0.000	0.000
89	A	416	TYR	0	-0.052	-0.068	20.524	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	417	LEU	0	-0.010	0.008	21.950	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	418	THR	0	0.001	-0.019	19.559	0.005	0.005	0.000	0.000	0.000	0.000
92	A	419	LEU	0	0.011	0.018	22.385	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	420	GLY	0	0.038	0.001	20.200	0.020	0.020	0.000	0.000	0.000	0.000
94	A	421	PHE	0	-0.009	-0.013	18.920	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	422	ASP	-1	-0.768	-0.852	19.774	-0.055	-0.055	0.000	0.000	0.000	0.000
96	A	423	LYS	1	0.939	0.976	19.150	0.080	0.080	0.000	0.000	0.000	0.000
97	A	424	GLN	0	0.021	0.023	11.299	-0.051	-0.051	0.000	0.000	0.000	0.000
98	A	436	ASN	0	-0.009	-0.010	18.289	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	437	ILE	0	0.058	0.032	20.916	0.013	0.013	0.000	0.000	0.000	0.000
100	A	438	MET	0	-0.026	0.002	22.991	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	439	THR	0	0.035	-0.003	25.890	0.011	0.011	0.000	0.000	0.000	0.000
102	A	440	LYS	1	0.874	0.917	28.365	-0.095	-0.095	0.000	0.000	0.000	0.000
103	A	441	GLU	-1	-0.910	-0.946	29.675	0.039	0.039	0.000	0.000	0.000	0.000
104	A	442	GLU	-1	-0.747	-0.845	28.216	0.058	0.058	0.000	0.000	0.000	0.000
105	A	443	ILE	0	-0.006	-0.002	24.421	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	444	ILE	0	0.001	0.002	27.042	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	445	ASN	0	-0.020	-0.017	29.789	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	446	SER	0	-0.033	-0.014	26.337	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	447	CYS	0	-0.081	-0.013	23.097	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	448	PRO	0	-0.018	0.005	24.100	0.005	0.005	0.000	0.000	0.000	0.000
111	A	449	ASN	0	-0.017	-0.031	21.683	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	450	ILE	0	0.021	0.007	23.899	0.014	0.014	0.000	0.000	0.000	0.000
113	A	451	TYR	0	-0.015	-0.030	19.351	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	452	VAL	0	-0.004	0.008	21.276	0.017	0.017	0.000	0.000	0.000	0.000
115	A	453	CYS	0	-0.035	-0.032	16.411	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	454	SER	0	0.047	0.029	14.337	0.000	0.000	0.000	0.000	0.000	0.000
117	A	455	GLU	-1	-0.814	-0.887	16.597	0.334	0.334	0.000	0.000	0.000	0.000
118	A	456	ASN	0	-0.050	-0.025	9.971	0.072	0.072	0.000	0.000	0.000	0.000
119	A	457	SER	0	-0.037	-0.017	11.820	0.069	0.069	0.000	0.000	0.000	0.000
120	A	458	LEU	0	0.012	0.014	12.682	0.009	0.009	0.000	0.000	0.000	0.000
121	A	459	TYR	0	0.077	0.025	13.142	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	460	ASN	0	-0.018	-0.010	8.549	0.172	0.172	0.000	0.000	0.000	0.000
123	A	461	LEU	0	0.012	-0.007	10.231	-0.087	-0.087	0.000	0.000	0.000	0.000
124	A	462	ALA	0	0.006	0.008	12.679	-0.070	-0.070	0.000	0.000	0.000	0.000
125	A	463	TYR	0	-0.059	-0.014	7.813	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	464	GLN	0	-0.017	-0.016	7.040	-0.291	-0.291	0.000	0.000	0.000	0.000
127	A	465	GLY	0	0.009	0.007	11.342	-0.117	-0.117	0.000	0.000	0.000	0.000
128	A	466	ILE	0	-0.047	-0.016	12.159	-0.042	-0.042	0.000	0.000	0.000	0.000
129	A	467	ILE	0	0.001	-0.004	15.879	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	468	PRO	0	-0.016	-0.006	17.486	0.021	0.021	0.000	0.000	0.000	0.000
131	A	469	LEU	0	-0.015	-0.005	17.190	0.022	0.022	0.000	0.000	0.000	0.000
132	A	470	LEU	0	-0.033	-0.019	20.758	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	471	LYS	1	0.792	0.872	24.413	-0.071	-0.071	0.000	0.000	0.000	0.000
134	A	524	ASP	-1	-0.863	-0.939	21.028	0.233	0.233	0.000	0.000	0.000	0.000
135	A	525	VAL	0	-0.034	-0.013	18.296	0.001	0.001	0.000	0.000	0.000	0.000
136	A	526	PHE	0	0.006	-0.004	21.538	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	527	ILE	0	-0.024	0.002	21.486	0.001	0.001	0.000	0.000	0.000	0.000
138	A	528	LEU	0	0.014	0.002	25.189	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	529	ASN	0	0.012	-0.020	26.577	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	530	LYS	1	0.879	0.972	24.345	-0.168	-0.168	0.000	0.000	0.000	0.000
141	A	531	ILE	0	-0.008	-0.006	25.759	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	532	LYS	1	0.846	0.929	25.673	-0.119	-0.119	0.000	0.000	0.000	0.000
143	A	533	GLY	0	0.068	0.020	25.051	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	534	GLU	-1	-0.887	-0.947	25.849	0.100	0.100	0.000	0.000	0.000	0.000
145	A	535	HIS	0	-0.038	-0.013	29.177	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	536	PHE	0	0.015	0.003	25.519	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	537	VAL	0	-0.065	-0.028	28.100	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	538	GLY	0	0.020	0.008	29.970	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	539	LEU	0	-0.010	0.001	29.161	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	540	GLU	-1	-0.849	-0.914	30.156	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	541	THR	0	-0.015	-0.018	25.828	0.001	0.001	0.000	0.000	0.000	0.000
152	A	542	TYR	0	-0.007	0.001	26.952	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	543	THR	0	0.099	0.061	22.012	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	544	ASN	0	-0.026	-0.030	24.173	0.016	0.016	0.000	0.000	0.000	0.000
155	A	545	ILE	0	-0.014	-0.010	20.264	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	546	SER	0	-0.027	-0.014	24.749	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	547	LYS	1	0.853	0.928	26.487	0.060	0.060	0.000	0.000	0.000	0.000
158	A	548	ILE	0	-0.034	-0.009	29.743	0.005	0.005	0.000	0.000	0.000	0.000
159	A	549	LYS	1	0.840	0.895	28.083	0.065	0.065	0.000	0.000	0.000	0.000
160	A	550	ASN	0	0.034	0.024	31.015	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	551	LEU	0	0.002	0.020	25.484	0.004	0.004	0.000	0.000	0.000	0.000
162	A	552	TYR	0	-0.032	-0.017	28.257	0.006	0.006	0.000	0.000	0.000	0.000
163	A	553	ILE	0	-0.008	0.007	25.534	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	554	LEU	0	-0.004	-0.003	26.430	0.002	0.002	0.000	0.000	0.000	0.000
165	A	555	PRO	0	-0.003	0.003	25.581	0.007	0.007	0.000	0.000	0.000	0.000
166	A	556	MET	0	0.033	0.009	20.836	0.002	0.002	0.000	0.000	0.000	0.000
167	A	557	THR	0	-0.026	-0.002	22.240	0.013	0.013	0.000	0.000	0.000	0.000
168	A	558	THR	0	-0.013	-0.003	20.079	0.015	0.015	0.000	0.000	0.000	0.000
169	A	559	ILE	0	0.004	0.012	16.699	0.039	0.039	0.000	0.000	0.000	0.000
170	A	560	LYS	1	0.904	0.953	13.921	-0.345	-0.345	0.000	0.000	0.000	0.000
171	A	561	MET	0	0.053	0.025	14.380	0.022	0.022	0.000	0.000	0.000	0.000
172	A	562	ASN	0	0.002	0.005	10.956	-0.098	-0.098	0.000	0.000	0.000	0.000
173	A	563	ILE	0	-0.054	-0.010	8.978	0.155	0.155	0.000	0.000	0.000	0.000
174	A	564	SER	0	-0.006	-0.035	9.154	-0.163	-0.163	0.000	0.000	0.000	0.000
175	A	565	THR	0	0.031	-0.006	10.567	0.040	0.040	0.000	0.000	0.000	0.000
176	A	566	GLY	0	0.019	0.021	14.211	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	567	ILE	0	0.008	0.026	16.104	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	568	VAL	0	-0.026	-0.006	15.673	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	569	PRO	0	0.000	0.026	17.432	0.008	0.008	0.000	0.000	0.000	0.000
180	A	570	CYS	0	-0.055	0.003	20.395	0.006	0.006	0.000	0.000	0.000	0.000
181	A	571	VAL	0	-0.016	-0.020	21.550	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	572	SER	0	0.020	-0.007	23.933	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	573	SER	0	-0.034	-0.012	26.346	0.002	0.002	0.000	0.000	0.000	0.000
184	A	574	ASP	-1	-0.701	-0.823	22.999	-0.102	-0.102	0.000	0.000	0.000	0.000
185	A	575	SER	0	-0.023	-0.038	20.016	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	576	THR	0	0.003	-0.003	22.363	0.006	0.006	0.000	0.000	0.000	0.000
187	A	577	ASP	-1	-0.818	-0.883	18.871	0.072	0.072	0.000	0.000	0.000	0.000
188	A	578	ASP	-1	-0.789	-0.894	21.305	0.013	0.013	0.000	0.000	0.000	0.000
189	A	579	TYR	0	-0.071	-0.067	23.547	0.001	0.001	0.000	0.000	0.000	0.000
190	A	580	ALA	0	-0.010	-0.003	25.361	0.003	0.003	0.000	0.000	0.000	0.000
191	A	581	CYS	0	-0.076	-0.037	24.605	0.005	0.005	0.000	0.000	0.000	0.000
192	A	582	LEU	0	0.044	0.027	26.727	0.001	0.001	0.000	0.000	0.000	0.000
193	A	583	GLU	-1	-0.901	-0.933	29.077	0.022	0.022	0.000	0.000	0.000	0.000
194	A	584	ASP	-1	-0.776	-0.894	29.567	0.075	0.075	0.000	0.000	0.000	0.000
195	A	585	ILE	0	-0.002	-0.006	28.212	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	586	ARG	1	0.838	0.913	32.261	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	587	LYS	1	0.884	0.939	32.628	-0.050	-0.050	0.000	0.000	0.000	0.000
198	A	588	LYS	1	0.893	0.951	34.036	-0.068	-0.068	0.000	0.000	0.000	0.000
199	A	589	LYS	1	0.933	0.960	36.486	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	590	ASN	0	0.042	0.014	37.492	0.000	0.000	0.000	0.000	0.000	0.000
201	A	591	TYR	0	-0.001	0.006	32.559	0.003	0.003	0.000	0.000	0.000	0.000
202	A	592	TYR	0	-0.012	-0.015	29.424	0.003	0.003	0.000	0.000	0.000	0.000
203	A	593	CYS	0	-0.060	-0.039	35.174	0.000	0.000	0.000	0.000	0.000	0.000
204	A	594	GLU	-1	-0.959	-0.945	37.844	0.048	0.048	0.000	0.000	0.000	0.000
205	A	595	LYS	1	0.907	0.965	31.971	-0.090	-0.090	0.000	0.000	0.000	0.000
206	A	596	TYR	0	-0.006	-0.022	29.424	0.006	0.006	0.000	0.000	0.000	0.000
207	A	597	ASN	0	0.044	0.039	34.539	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	598	LEU	0	-0.061	-0.033	31.709	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	599	LYS	1	0.934	0.961	36.068	-0.022	-0.022	0.000	0.000	0.000	0.000
210	A	600	GLU	-1	-0.702	-0.858	37.688	0.019	0.019	0.000	0.000	0.000	0.000
211	A	601	GLU	-1	-0.864	-0.923	38.551	0.016	0.016	0.000	0.000	0.000	0.000
212	A	602	GLN	0	0.006	0.016	34.677	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	603	LEU	0	-0.011	0.013	33.247	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	604	LYS	1	0.856	0.921	34.750	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	605	ASN	0	0.010	0.030	30.932	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	606	ASN	0	0.026	-0.010	32.450	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	607	SER	0	-0.051	-0.022	26.906	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	608	GLU	-1	-0.843	-0.909	29.259	-0.060	-0.060	0.000	0.000	0.000	0.000
219	A	609	SER	0	-0.003	-0.022	27.415	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	610	CYS	0	-0.086	-0.044	24.039	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	611	ILE	0	0.014	0.010	21.037	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	612	GLU	-1	-0.937	-0.965	25.675	-0.082	-0.082	0.000	0.000	0.000	0.000
223	A	613	LEU	0	-0.055	-0.036	23.782	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	614	PRO	0	0.075	0.026	27.398	0.010	0.010	0.000	0.000	0.000	0.000
225	A	615	GLU	-1	-0.943	-0.973	30.263	-0.058	-0.058	0.000	0.000	0.000	0.000
226	A	616	ILE	0	-0.135	-0.046	28.481	0.009	0.009	0.000	0.000	0.000	0.000
227	A	617	GLY	0	0.063	0.034	31.016	0.007	0.007	0.000	0.000	0.000	0.000
228	A	618	ASN	0	0.030	0.012	29.386	0.001	0.001	0.000	0.000	0.000	0.000
229	A	619	ASN	0	-0.022	-0.033	28.972	0.012	0.012	0.000	0.000	0.000	0.000
230	A	620	THR	0	0.066	0.028	25.409	0.009	0.009	0.000	0.000	0.000	0.000
231	A	621	GLY	0	-0.015	0.003	25.239	0.009	0.009	0.000	0.000	0.000	0.000
232	A	622	LYS	1	0.916	0.943	26.114	0.014	0.014	0.000	0.000	0.000	0.000
233	A	623	TYR	0	0.057	0.037	28.662	0.008	0.008	0.000	0.000	0.000	0.000
234	A	624	TYR	0	0.021	-0.012	25.802	0.007	0.007	0.000	0.000	0.000	0.000
235	A	625	TYR	0	-0.008	0.000	27.595	0.011	0.011	0.000	0.000	0.000	0.000
236	A	626	GLU	-1	-0.826	-0.905	28.593	0.009	0.009	0.000	0.000	0.000	0.000
237	A	627	LYS	1	0.896	0.967	29.310	0.018	0.018	0.000	0.000	0.000	0.000
238	A	628	GLU	-1	-0.893	-0.960	26.149	0.040	0.040	0.000	0.000	0.000	0.000
239	A	629	LYS	1	0.868	0.936	29.445	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	630	VAL	0	-0.007	0.015	26.390	0.009	0.009	0.000	0.000	0.000	0.000
241	A	631	SER	0	-0.008	-0.014	29.152	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	632	SER	0	-0.012	-0.003	28.653	0.000	0.000	0.000	0.000	0.000	0.000
243	A	633	TYR	0	0.023	-0.015	23.788	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	634	LYS	1	0.814	0.898	23.767	-0.089	-0.089	0.000	0.000	0.000	0.000
245	A	635	ASP	-1	-0.819	-0.877	25.233	0.110	0.110	0.000	0.000	0.000	0.000
246	A	636	VAL	0	0.084	0.029	23.136	0.008	0.008	0.000	0.000	0.000	0.000
247	A	637	LYS	1	0.792	0.890	22.345	-0.060	-0.060	0.000	0.000	0.000	0.000
248	A	638	LEU	0	-0.026	-0.009	21.636	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	639	GLN	0	0.012	0.011	14.057	-0.038	-0.038	0.000	0.000	0.000	0.000
250	A	640	LYS	1	0.978	0.992	17.711	-0.069	-0.069	0.000	0.000	0.000	0.000
251	A	641	ILE	0	-0.020	-0.014	19.411	-0.024	-0.024	0.000	0.000	0.000	0.000
252	A	642	LYS	1	0.891	0.937	15.189	-0.155	-0.155	0.000	0.000	0.000	0.000
253	A	643	GLU	-1	-0.875	-0.939	13.602	0.321	0.321	0.000	0.000	0.000	0.000
254	A	644	VAL	0	-0.042	-0.032	16.384	-0.049	-0.049	0.000	0.000	0.000	0.000
255	A	645	LEU	0	0.004	0.013	19.152	-0.033	-0.033	0.000	0.000	0.000	0.000
256	A	646	TYR	0	-0.040	-0.013	11.883	-0.043	-0.043	0.000	0.000	0.000	0.000
257	A	647	LYS	1	0.923	0.957	12.848	-0.148	-0.148	0.000	0.000	0.000	0.000
258	A	648	LYS	1	0.850	0.918	16.868	0.052	0.052	0.000	0.000	0.000	0.000
259	A	649	GLN	0	0.052	0.012	19.724	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	650	TYR	0	-0.027	0.004	13.929	-0.036	-0.036	0.000	0.000	0.000	0.000
261	A	651	PHE	0	0.017	-0.028	14.736	-0.029	-0.029	0.000	0.000	0.000	0.000
262	A	652	GLU	-1	-0.843	-0.899	19.883	-0.105	-0.105	0.000	0.000	0.000	0.000
263	A	653	GLY	0	-0.011	0.008	22.343	0.014	0.014	0.000	0.000	0.000	0.000
264	A	654	ILE	0	-0.019	-0.003	24.067	-0.029	-0.029	0.000	0.000	0.000	0.000
265	A	655	MET	0	-0.020	0.007	22.596	0.001	0.001	0.000	0.000	0.000	0.000
266	A	656	THR	0	0.033	0.005	26.060	0.003	0.003	0.000	0.000	0.000	0.000
267	A	657	VAL	0	-0.006	0.005	25.992	0.013	0.013	0.000	0.000	0.000	0.000
268	A	658	ASP	-1	-0.855	-0.896	27.604	-0.124	-0.124	0.000	0.000	0.000	0.000
269	A	659	PRO	0	-0.015	-0.017	25.184	0.000	0.000	0.000	0.000	0.000	0.000
270	A	660	TYR	0	0.046	-0.010	21.683	-0.021	-0.021	0.000	0.000	0.000	0.000
271	A	661	LYS	1	0.868	0.926	26.512	0.099	0.099	0.000	0.000	0.000	0.000
272	A	662	GLY	0	0.052	0.028	29.485	0.000	0.000	0.000	0.000	0.000	0.000
273	A	663	MET	0	-0.031	0.021	21.928	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	664	LYS	1	0.869	0.941	23.106	0.216	0.216	0.000	0.000	0.000	0.000
275	A	665	THR	0	0.045	-0.017	19.362	-0.022	-0.022	0.000	0.000	0.000	0.000
276	A	666	PHE	0	-0.008	0.009	16.154	-0.056	-0.056	0.000	0.000	0.000	0.000
277	A	667	ASN	0	0.003	-0.010	17.907	-0.096	-0.096	0.000	0.000	0.000	0.000
278	A	668	CYS	0	-0.019	-0.002	19.065	-0.035	-0.035	0.000	0.000	0.000	0.000
279	A	669	ARG	1	0.838	0.906	13.179	0.479	0.479	0.000	0.000	0.000	0.000
280	A	670	LYS	1	0.880	0.945	14.454	0.571	0.571	0.000	0.000	0.000	0.000
281	A	671	LEU	0	0.043	0.025	15.809	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	672	ALA	0	0.019	0.004	17.681	0.019	0.019	0.000	0.000	0.000	0.000
283	A	673	LYS	1	0.803	0.889	9.060	1.502	1.502	0.000	0.000	0.000	0.000
284	A	674	GLN	0	0.017	0.004	15.043	0.066	0.066	0.000	0.000	0.000	0.000
285	A	675	ASN	0	-0.012	-0.007	17.002	0.044	0.044	0.000	0.000	0.000	0.000
286	A	676	ILE	0	0.019	0.015	16.656	0.030	0.030	0.000	0.000	0.000	0.000
287	A	677	ILE	0	-0.002	0.010	13.272	0.038	0.038	0.000	0.000	0.000	0.000
288	A	678	ARG	1	0.825	0.905	16.931	0.279	0.279	0.000	0.000	0.000	0.000
289	A	679	ASN	0	-0.019	-0.005	20.100	0.016	0.016	0.000	0.000	0.000	0.000
290	A	680	LEU	0	-0.013	0.001	19.751	0.025	0.025	0.000	0.000	0.000	0.000
291	A	681	ASP	-1	-0.797	-0.896	20.119	-0.115	-0.115	0.000	0.000	0.000	0.000
292	A	682	GLY	0	-0.026	-0.035	16.572	0.017	0.017	0.000	0.000	0.000	0.000
293	A	683	PHE	0	-0.040	-0.008	12.797	0.004	0.004	0.000	0.000	0.000	0.000
294	A	684	LEU	0	-0.028	0.000	8.595	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	685	TYR	0	0.009	-0.015	7.702	0.175	0.175	0.000	0.000	0.000	0.000
296	A	686	SER	0	0.000	0.001	2.487	-4.178	-3.097	0.594	-0.698	-0.977	0.005
297	A	687	GLU	-1	-0.727	-0.807	3.210	1.569	2.735	0.080	-0.391	-0.854	-0.002

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