FMO DATABASE

FMODB ID: 72K4K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4730082.325001
FMO2-HF: Nuclear repulsion	4607157.018602
FMO2-HF: Total energy	-122925.306399
FMO2-MP2: Total energy	-123281.6828

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.
-2.02	1.904	0.731	-1.786	-2.867	0.007

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 : 0.017 / q_NPA : -0.009

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	-0.792	-0.871	3.814	-1.879	-0.316	-0.012	-0.654	-0.896	0.003
4	A	276	TYR	0	-0.035	-0.042	5.118	0.436	0.522	-0.001	-0.005	-0.079	0.000
5	A	277	THR	0	-0.030	-0.024	8.485	0.029	0.029	0.000	0.000	0.000	0.000
6	A	278	LEU	0	-0.016	-0.015	11.253	0.025	0.025	0.000	0.000	0.000	0.000
7	A	279	ILE	0	-0.022	-0.011	13.706	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	280	LYS	1	0.778	0.870	17.382	0.081	0.081	0.000	0.000	0.000	0.000
9	A	281	ILE	0	-0.026	-0.008	20.072	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	282	PHE	0	-0.010	0.007	22.555	0.013	0.013	0.000	0.000	0.000	0.000
11	A	283	VAL	0	0.029	0.003	25.778	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	284	SER	0	0.015	0.006	28.569	0.001	0.001	0.000	0.000	0.000	0.000
13	A	285	ASN	0	0.005	0.011	31.921	0.005	0.005	0.000	0.000	0.000	0.000
14	A	286	VAL	0	0.051	0.016	30.778	0.002	0.002	0.000	0.000	0.000	0.000
15	A	287	LYS	1	0.995	1.009	33.345	0.014	0.014	0.000	0.000	0.000	0.000
16	A	288	ASP	-1	-0.873	-0.941	35.102	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	289	PHE	0	-0.028	-0.022	27.054	0.002	0.002	0.000	0.000	0.000	0.000
18	A	290	TYR	0	0.023	0.009	32.626	0.004	0.004	0.000	0.000	0.000	0.000
19	A	291	SER	0	0.014	0.006	34.674	0.003	0.003	0.000	0.000	0.000	0.000
20	A	292	ILE	0	-0.039	-0.009	31.199	0.003	0.003	0.000	0.000	0.000	0.000
21	A	293	PHE	0	0.034	0.010	29.448	0.003	0.003	0.000	0.000	0.000	0.000
22	A	294	MET	0	0.009	0.004	32.862	0.004	0.004	0.000	0.000	0.000	0.000
23	A	295	ASN	0	-0.022	-0.012	35.917	0.002	0.002	0.000	0.000	0.000	0.000
24	A	296	SER	0	-0.003	0.011	31.768	0.001	0.001	0.000	0.000	0.000	0.000
25	A	297	ILE	0	-0.018	0.007	32.461	0.003	0.003	0.000	0.000	0.000	0.000
26	A	298	ARG	1	0.957	0.973	35.113	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	299	SER	0	-0.035	-0.019	35.222	0.000	0.000	0.000	0.000	0.000	0.000
28	A	300	SER	0	-0.039	-0.016	33.186	0.002	0.002	0.000	0.000	0.000	0.000
29	A	301	GLN	0	0.046	0.004	35.184	0.000	0.000	0.000	0.000	0.000	0.000
30	A	302	SER	0	-0.049	-0.012	38.205	0.000	0.000	0.000	0.000	0.000	0.000
31	A	303	VAL	0	-0.026	-0.015	34.900	0.000	0.000	0.000	0.000	0.000	0.000
32	A	304	LEU	0	-0.069	-0.029	33.333	0.001	0.001	0.000	0.000	0.000	0.000
33	A	305	ASN	0	-0.027	0.006	37.899	0.001	0.001	0.000	0.000	0.000	0.000
34	A	361	THR	0	0.031	0.003	27.576	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	362	PHE	0	-0.023	-0.032	27.280	0.004	0.004	0.000	0.000	0.000	0.000
36	A	363	PHE	0	-0.009	-0.008	28.209	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	364	THR	0	0.000	0.002	26.843	0.003	0.003	0.000	0.000	0.000	0.000
38	A	365	ASP	-1	-0.891	-0.929	29.224	0.051	0.051	0.000	0.000	0.000	0.000
39	A	366	PHE	0	-0.066	-0.045	32.599	0.004	0.004	0.000	0.000	0.000	0.000
40	A	367	GLU	-1	-0.874	-0.943	33.965	0.058	0.058	0.000	0.000	0.000	0.000
41	A	368	LYS	1	0.943	0.961	36.796	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	369	GLY	0	-0.025	-0.019	39.795	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	370	GLU	-1	-0.793	-0.876	34.002	0.056	0.056	0.000	0.000	0.000	0.000
44	A	371	GLU	-1	-0.844	-0.929	37.500	0.029	0.029	0.000	0.000	0.000	0.000
45	A	372	ASP	-1	-0.878	-0.934	39.738	0.023	0.023	0.000	0.000	0.000	0.000
46	A	373	LEU	0	-0.032	-0.024	33.157	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	374	LYS	1	0.881	0.959	35.494	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	375	ASN	0	-0.007	-0.017	36.651	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	376	LYS	1	0.892	0.967	33.948	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	377	ILE	0	-0.017	-0.009	31.275	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	378	TRP	0	-0.025	-0.032	33.071	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	379	ASN	0	-0.005	-0.005	36.203	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	380	GLU	-1	-0.906	-0.958	36.498	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	381	ASP	-1	-0.867	-0.943	36.624	0.002	0.002	0.000	0.000	0.000	0.000
55	A	382	PHE	0	-0.009	0.004	29.722	0.000	0.000	0.000	0.000	0.000	0.000
56	A	383	PHE	0	-0.032	-0.041	30.193	0.000	0.000	0.000	0.000	0.000	0.000
57	A	384	VAL	0	-0.067	-0.023	32.641	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	385	LYS	1	0.912	0.949	35.052	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	386	ASP	-1	-0.900	-0.937	33.007	0.010	0.010	0.000	0.000	0.000	0.000
60	A	387	LYS	1	0.780	0.885	28.200	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	388	LYS	1	0.934	0.983	26.284	0.030	0.030	0.000	0.000	0.000	0.000
62	A	389	VAL	0	0.025	0.015	26.290	0.006	0.006	0.000	0.000	0.000	0.000
63	A	390	ILE	0	-0.043	-0.018	20.678	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	391	PHE	0	0.018	-0.003	21.306	0.014	0.014	0.000	0.000	0.000	0.000
65	A	392	LEU	0	0.038	0.029	15.548	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	393	GLY	0	-0.001	0.023	16.760	0.007	0.007	0.000	0.000	0.000	0.000
67	A	394	SER	0	0.055	0.030	12.022	-0.038	-0.038	0.000	0.000	0.000	0.000
68	A	395	THR	0	-0.001	-0.008	13.063	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	396	LEU	0	0.002	0.006	8.939	-0.061	-0.061	0.000	0.000	0.000	0.000
70	A	397	LYS	1	0.838	0.916	12.436	0.269	0.269	0.000	0.000	0.000	0.000
71	A	398	PRO	0	0.033	0.027	13.658	0.066	0.066	0.000	0.000	0.000	0.000
72	A	399	GLU	-1	-0.738	-0.859	16.512	-0.353	-0.353	0.000	0.000	0.000	0.000
73	A	400	THR	0	-0.056	-0.040	19.051	0.034	0.034	0.000	0.000	0.000	0.000
74	A	401	ALA	0	0.043	0.023	19.637	0.021	0.021	0.000	0.000	0.000	0.000
75	A	402	TYR	0	0.033	0.014	21.421	0.022	0.022	0.000	0.000	0.000	0.000
76	A	403	GLY	0	0.041	0.004	24.506	0.017	0.017	0.000	0.000	0.000	0.000
77	A	404	GLN	0	-0.055	-0.016	22.407	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	405	ASN	0	0.000	-0.028	24.871	0.001	0.001	0.000	0.000	0.000	0.000
79	A	406	TYR	0	-0.017	-0.039	26.039	0.012	0.012	0.000	0.000	0.000	0.000
80	A	407	THR	0	0.017	0.016	22.157	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	408	PHE	0	0.015	0.010	21.226	0.013	0.013	0.000	0.000	0.000	0.000
82	A	409	ILE	0	0.029	0.015	21.105	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	410	ASN	0	0.047	0.011	19.999	0.000	0.000	0.000	0.000	0.000	0.000
84	A	411	PRO	0	-0.037	-0.016	22.398	0.009	0.009	0.000	0.000	0.000	0.000
85	A	412	ASN	0	-0.032	-0.038	24.894	0.008	0.008	0.000	0.000	0.000	0.000
86	A	413	GLU	-1	-0.890	-0.931	20.653	0.018	0.018	0.000	0.000	0.000	0.000
87	A	414	TYR	0	-0.020	-0.023	23.044	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	415	TYR	0	-0.047	-0.043	18.791	0.005	0.005	0.000	0.000	0.000	0.000
89	A	416	TYR	0	0.006	-0.007	20.449	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	417	LEU	0	-0.005	0.011	21.910	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	418	THR	0	0.006	-0.019	19.523	0.010	0.010	0.000	0.000	0.000	0.000
92	A	419	LEU	0	0.002	0.010	22.443	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	420	GLY	0	0.039	0.002	20.258	0.020	0.020	0.000	0.000	0.000	0.000
94	A	421	PHE	0	-0.006	-0.010	18.942	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	422	ASP	-1	-0.823	-0.893	19.814	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	423	LYS	1	0.954	0.981	19.198	0.002	0.002	0.000	0.000	0.000	0.000
97	A	424	GLN	0	-0.006	0.002	11.197	-0.050	-0.050	0.000	0.000	0.000	0.000
98	A	436	ASN	0	-0.015	-0.014	17.904	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	437	ILE	0	0.030	0.016	20.952	0.004	0.004	0.000	0.000	0.000	0.000
100	A	438	MET	0	-0.023	-0.002	23.032	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	439	THR	0	0.046	0.017	25.920	0.004	0.004	0.000	0.000	0.000	0.000
102	A	440	LYS	1	0.905	0.937	28.382	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	441	GLU	-1	-0.918	-0.949	29.687	0.039	0.039	0.000	0.000	0.000	0.000
104	A	442	GLU	-1	-0.876	-0.941	28.382	0.070	0.070	0.000	0.000	0.000	0.000
105	A	443	ILE	0	0.000	-0.008	24.439	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	444	ILE	0	-0.009	-0.008	27.046	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	445	ASN	0	-0.015	-0.013	29.828	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	446	SER	0	-0.033	-0.007	26.553	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	447	CYS	0	-0.079	-0.008	23.123	0.001	0.001	0.000	0.000	0.000	0.000
110	A	448	PRO	0	-0.011	0.009	24.180	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	449	ASN	0	-0.018	-0.021	21.739	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	450	ILE	0	0.019	0.004	23.952	0.013	0.013	0.000	0.000	0.000	0.000
113	A	451	TYR	0	-0.017	-0.033	19.350	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	452	VAL	0	0.000	0.011	21.316	0.012	0.012	0.000	0.000	0.000	0.000
115	A	453	CYS	0	-0.039	-0.035	16.456	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	454	SER	0	0.045	0.025	14.348	0.018	0.018	0.000	0.000	0.000	0.000
117	A	455	GLU	-1	-0.884	-0.949	16.583	0.159	0.159	0.000	0.000	0.000	0.000
118	A	456	ASN	0	-0.064	-0.038	9.934	0.062	0.062	0.000	0.000	0.000	0.000
119	A	457	SER	0	-0.041	-0.018	11.787	0.074	0.074	0.000	0.000	0.000	0.000
120	A	458	LEU	0	0.018	0.014	12.660	0.053	0.053	0.000	0.000	0.000	0.000
121	A	459	TYR	0	0.070	0.022	13.129	0.011	0.011	0.000	0.000	0.000	0.000
122	A	460	ASN	0	-0.008	0.002	8.341	0.349	0.349	0.000	0.000	0.000	0.000
123	A	461	LEU	0	0.005	-0.010	10.235	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	462	ALA	0	0.008	0.011	12.666	-0.037	-0.037	0.000	0.000	0.000	0.000
125	A	463	TYR	0	-0.058	-0.013	8.049	0.003	0.003	0.000	0.000	0.000	0.000
126	A	464	GLN	0	-0.014	-0.009	7.655	-0.240	-0.240	0.000	0.000	0.000	0.000
127	A	465	GLY	0	0.003	0.001	11.407	-0.100	-0.100	0.000	0.000	0.000	0.000
128	A	466	ILE	0	-0.036	-0.009	12.233	-0.045	-0.045	0.000	0.000	0.000	0.000
129	A	467	ILE	0	-0.002	-0.009	15.935	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	468	PRO	0	-0.012	-0.001	17.495	0.032	0.032	0.000	0.000	0.000	0.000
131	A	469	LEU	0	-0.024	-0.010	17.545	0.010	0.010	0.000	0.000	0.000	0.000
132	A	470	LEU	0	-0.023	-0.012	20.785	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	471	LYS	1	0.947	0.980	24.440	-0.089	-0.089	0.000	0.000	0.000	0.000
134	A	524	ASP	-1	-0.859	-0.939	21.207	0.171	0.171	0.000	0.000	0.000	0.000
135	A	525	VAL	0	-0.038	-0.016	18.289	0.011	0.011	0.000	0.000	0.000	0.000
136	A	526	PHE	0	0.001	-0.002	21.550	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	527	ILE	0	-0.023	0.005	21.533	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	528	LEU	0	0.008	-0.004	25.176	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	529	ASN	0	0.027	-0.011	26.549	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	530	LYS	1	0.916	0.998	24.420	-0.053	-0.053	0.000	0.000	0.000	0.000
141	A	531	ILE	0	-0.007	-0.006	25.753	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	532	LYS	1	0.886	0.938	25.657	0.000	0.000	0.000	0.000	0.000	0.000
143	A	533	GLY	0	0.057	0.018	25.035	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	534	GLU	-1	-0.927	-0.967	25.832	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	535	HIS	0	-0.008	0.004	29.160	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	536	PHE	0	0.008	-0.001	25.469	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	537	VAL	0	-0.058	-0.022	28.043	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	538	GLY	0	0.018	0.010	29.949	0.004	0.004	0.000	0.000	0.000	0.000
149	A	539	LEU	0	-0.020	-0.008	28.850	0.000	0.000	0.000	0.000	0.000	0.000
150	A	540	GLU	-1	-0.938	-0.968	30.166	-0.052	-0.052	0.000	0.000	0.000	0.000
151	A	541	THR	0	-0.015	-0.025	25.897	0.000	0.000	0.000	0.000	0.000	0.000
152	A	542	TYR	0	-0.016	-0.009	26.953	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	543	THR	0	0.106	0.075	22.049	0.002	0.002	0.000	0.000	0.000	0.000
154	A	544	ASN	0	-0.018	-0.025	24.148	0.011	0.011	0.000	0.000	0.000	0.000
155	A	545	ILE	0	0.000	-0.002	20.475	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	546	SER	0	-0.031	-0.023	24.717	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	547	LYS	1	0.867	0.928	26.455	0.097	0.097	0.000	0.000	0.000	0.000
158	A	548	ILE	0	-0.041	-0.009	29.702	0.008	0.008	0.000	0.000	0.000	0.000
159	A	549	LYS	1	0.840	0.903	28.118	0.082	0.082	0.000	0.000	0.000	0.000
160	A	550	ASN	0	0.055	0.040	30.999	0.000	0.000	0.000	0.000	0.000	0.000
161	A	551	LEU	0	-0.028	0.004	25.499	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	552	TYR	0	0.024	0.024	28.255	0.002	0.002	0.000	0.000	0.000	0.000
163	A	553	ILE	0	-0.001	0.007	25.483	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	554	LEU	0	-0.008	-0.005	26.406	0.007	0.007	0.000	0.000	0.000	0.000
165	A	555	PRO	0	-0.007	0.001	25.561	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	556	MET	0	0.047	0.018	20.882	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	557	THR	0	-0.021	0.002	22.224	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	558	THR	0	-0.044	-0.014	20.064	0.008	0.008	0.000	0.000	0.000	0.000
169	A	559	ILE	0	0.009	0.010	16.609	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	560	LYS	1	0.908	0.959	13.906	0.122	0.122	0.000	0.000	0.000	0.000
171	A	561	MET	0	0.042	0.017	14.367	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	562	ASN	0	0.006	0.008	11.649	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	563	ILE	0	-0.034	0.005	8.866	0.019	0.019	0.000	0.000	0.000	0.000
174	A	564	SER	0	-0.034	-0.052	9.149	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	565	THR	0	0.047	-0.001	10.547	0.048	0.048	0.000	0.000	0.000	0.000
176	A	566	GLY	0	0.007	0.013	14.181	0.012	0.012	0.000	0.000	0.000	0.000
177	A	567	ILE	0	0.007	0.030	16.085	0.004	0.004	0.000	0.000	0.000	0.000
178	A	568	VAL	0	-0.020	-0.005	15.683	-0.028	-0.028	0.000	0.000	0.000	0.000
179	A	569	PRO	0	0.010	0.022	17.426	0.022	0.022	0.000	0.000	0.000	0.000
180	A	570	CYS	0	-0.061	0.012	20.371	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	571	VAL	0	-0.014	-0.016	21.534	0.010	0.010	0.000	0.000	0.000	0.000
182	A	572	SER	0	0.016	-0.007	23.892	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	573	SER	0	-0.030	-0.008	26.323	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	574	ASP	-1	-0.713	-0.843	22.884	-0.167	-0.167	0.000	0.000	0.000	0.000
185	A	575	SER	0	-0.018	-0.005	20.415	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	576	THR	0	0.033	-0.002	21.979	0.012	0.012	0.000	0.000	0.000	0.000
187	A	577	ASP	-1	-0.881	-0.940	18.942	-0.200	-0.200	0.000	0.000	0.000	0.000
188	A	578	ASP	-1	-0.806	-0.911	21.026	-0.171	-0.171	0.000	0.000	0.000	0.000
189	A	579	TYR	0	-0.023	-0.028	23.526	0.017	0.017	0.000	0.000	0.000	0.000
190	A	580	ALA	0	-0.030	-0.005	25.245	0.012	0.012	0.000	0.000	0.000	0.000
191	A	581	CYS	0	-0.058	-0.020	24.664	0.012	0.012	0.000	0.000	0.000	0.000
192	A	582	LEU	0	0.028	0.014	26.709	0.010	0.010	0.000	0.000	0.000	0.000
193	A	583	GLU	-1	-0.954	-0.978	29.057	-0.060	-0.060	0.000	0.000	0.000	0.000
194	A	584	ASP	-1	-0.852	-0.933	29.402	-0.065	-0.065	0.000	0.000	0.000	0.000
195	A	585	ILE	0	-0.013	-0.017	28.252	0.007	0.007	0.000	0.000	0.000	0.000
196	A	586	ARG	1	0.855	0.927	32.243	0.078	0.078	0.000	0.000	0.000	0.000
197	A	587	LYS	1	0.950	0.977	33.912	0.064	0.064	0.000	0.000	0.000	0.000
198	A	588	LYS	1	0.887	0.946	33.906	0.048	0.048	0.000	0.000	0.000	0.000
199	A	589	LYS	1	0.972	1.000	36.469	0.042	0.042	0.000	0.000	0.000	0.000
200	A	590	ASN	0	0.046	0.016	37.473	0.001	0.001	0.000	0.000	0.000	0.000
201	A	591	TYR	0	-0.008	0.001	32.418	0.001	0.001	0.000	0.000	0.000	0.000
202	A	592	TYR	0	-0.027	-0.022	29.412	0.001	0.001	0.000	0.000	0.000	0.000
203	A	593	CYS	0	-0.049	-0.031	35.156	0.000	0.000	0.000	0.000	0.000	0.000
204	A	594	GLU	-1	-0.965	-0.947	37.825	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	595	LYS	1	0.916	0.973	32.110	0.022	0.022	0.000	0.000	0.000	0.000
206	A	596	TYR	0	0.001	-0.019	29.558	0.000	0.000	0.000	0.000	0.000	0.000
207	A	597	ASN	0	0.055	0.042	34.516	0.000	0.000	0.000	0.000	0.000	0.000
208	A	598	LEU	0	-0.065	-0.041	31.773	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	599	LYS	1	1.003	1.004	36.047	0.033	0.033	0.000	0.000	0.000	0.000
210	A	600	GLU	-1	-0.812	-0.930	37.665	-0.039	-0.039	0.000	0.000	0.000	0.000
211	A	601	GLU	-1	-0.963	-0.992	38.528	-0.037	-0.037	0.000	0.000	0.000	0.000
212	A	602	GLN	0	-0.006	0.011	34.671	0.000	0.000	0.000	0.000	0.000	0.000
213	A	603	LEU	0	-0.013	0.018	33.149	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	604	LYS	1	0.939	0.965	34.727	0.043	0.043	0.000	0.000	0.000	0.000
215	A	605	ASN	0	0.012	0.029	30.946	0.004	0.004	0.000	0.000	0.000	0.000
216	A	606	ASN	0	-0.024	-0.031	32.417	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	607	SER	0	-0.042	-0.018	26.915	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	608	GLU	-1	-0.830	-0.897	29.212	-0.092	-0.092	0.000	0.000	0.000	0.000
219	A	609	SER	0	-0.003	-0.011	27.375	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	610	CYS	0	-0.075	-0.033	23.954	0.006	0.006	0.000	0.000	0.000	0.000
221	A	611	ILE	0	-0.002	0.005	21.012	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	612	GLU	-1	-0.932	-0.962	25.597	-0.104	-0.104	0.000	0.000	0.000	0.000
223	A	613	LEU	0	-0.054	-0.035	23.430	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	614	PRO	0	0.077	0.029	27.146	0.009	0.009	0.000	0.000	0.000	0.000
225	A	615	GLU	-1	-0.947	-0.976	29.923	-0.082	-0.082	0.000	0.000	0.000	0.000
226	A	616	ILE	0	-0.128	-0.041	28.130	0.002	0.002	0.000	0.000	0.000	0.000
227	A	617	GLY	0	0.058	0.031	30.600	0.006	0.006	0.000	0.000	0.000	0.000
228	A	618	ASN	0	0.023	0.005	29.043	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	619	ASN	0	-0.018	-0.028	28.700	0.001	0.001	0.000	0.000	0.000	0.000
230	A	620	THR	0	0.067	0.031	24.872	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	621	GLY	0	-0.007	0.006	24.734	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	622	LYS	1	0.994	1.001	25.659	0.081	0.081	0.000	0.000	0.000	0.000
233	A	623	TYR	0	0.035	0.023	28.068	0.004	0.004	0.000	0.000	0.000	0.000
234	A	624	TYR	0	0.007	-0.015	24.923	0.006	0.006	0.000	0.000	0.000	0.000
235	A	625	TYR	0	0.010	0.005	26.895	0.004	0.004	0.000	0.000	0.000	0.000
236	A	626	GLU	-1	-0.927	-0.970	27.936	-0.073	-0.073	0.000	0.000	0.000	0.000
237	A	627	LYS	1	0.917	0.968	28.719	0.101	0.101	0.000	0.000	0.000	0.000
238	A	628	GLU	-1	-0.923	-0.971	25.174	-0.102	-0.102	0.000	0.000	0.000	0.000
239	A	629	LYS	1	0.919	0.965	28.481	0.067	0.067	0.000	0.000	0.000	0.000
240	A	630	VAL	0	-0.042	-0.004	25.679	0.003	0.003	0.000	0.000	0.000	0.000
241	A	631	SER	0	-0.033	-0.017	28.474	0.003	0.003	0.000	0.000	0.000	0.000
242	A	632	SER	0	-0.036	-0.013	28.391	0.005	0.005	0.000	0.000	0.000	0.000
243	A	633	TYR	0	0.011	-0.036	23.559	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	634	LYS	1	0.912	0.951	23.715	0.049	0.049	0.000	0.000	0.000	0.000
245	A	635	ASP	-1	-0.820	-0.899	24.982	-0.081	-0.081	0.000	0.000	0.000	0.000
246	A	636	VAL	0	0.078	0.024	22.531	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	637	LYS	1	0.799	0.914	21.498	0.073	0.073	0.000	0.000	0.000	0.000
248	A	638	LEU	0	0.003	-0.006	20.911	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	639	GLN	0	-0.031	0.001	13.607	0.009	0.009	0.000	0.000	0.000	0.000
250	A	640	LYS	1	1.039	1.014	16.751	0.102	0.102	0.000	0.000	0.000	0.000
251	A	641	ILE	0	-0.006	-0.001	18.415	-0.013	-0.013	0.000	0.000	0.000	0.000
252	A	642	LYS	1	0.947	0.983	14.749	0.293	0.293	0.000	0.000	0.000	0.000
253	A	643	GLU	-1	-0.911	-0.957	12.906	-0.332	-0.332	0.000	0.000	0.000	0.000
254	A	644	VAL	0	-0.048	-0.036	15.448	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	645	LEU	0	0.007	0.015	18.359	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	646	TYR	0	-0.043	-0.017	11.368	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	647	LYS	1	0.969	0.973	11.930	0.342	0.342	0.000	0.000	0.000	0.000
258	A	648	LYS	1	0.916	0.970	16.443	0.147	0.147	0.000	0.000	0.000	0.000
259	A	649	GLN	0	0.042	0.002	19.331	-0.017	-0.017	0.000	0.000	0.000	0.000
260	A	650	TYR	0	-0.042	-0.003	14.253	-0.016	-0.016	0.000	0.000	0.000	0.000
261	A	651	PHE	0	-0.004	-0.038	15.143	0.002	0.002	0.000	0.000	0.000	0.000
262	A	652	GLU	-1	-0.934	-0.960	19.887	-0.129	-0.129	0.000	0.000	0.000	0.000
263	A	653	GLY	0	-0.007	0.014	22.220	0.015	0.015	0.000	0.000	0.000	0.000
264	A	654	ILE	0	-0.033	-0.010	23.922	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	655	MET	0	-0.022	-0.004	22.569	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	656	THR	0	0.034	0.006	25.979	0.008	0.008	0.000	0.000	0.000	0.000
267	A	657	VAL	0	-0.018	-0.004	25.832	0.012	0.012	0.000	0.000	0.000	0.000
268	A	658	ASP	-1	-0.905	-0.929	27.535	-0.106	-0.106	0.000	0.000	0.000	0.000
269	A	659	PRO	0	-0.038	-0.033	25.100	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	660	TYR	0	0.050	-0.009	21.497	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	661	LYS	1	0.952	0.979	26.438	0.091	0.091	0.000	0.000	0.000	0.000
272	A	662	GLY	0	0.046	0.028	29.379	0.005	0.005	0.000	0.000	0.000	0.000
273	A	663	MET	0	-0.035	0.029	21.716	0.000	0.000	0.000	0.000	0.000	0.000
274	A	664	LYS	1	0.926	0.967	23.503	0.164	0.164	0.000	0.000	0.000	0.000
275	A	665	THR	0	0.056	-0.007	19.304	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	666	PHE	0	-0.044	-0.004	16.543	-0.034	-0.034	0.000	0.000	0.000	0.000
277	A	667	ASN	0	-0.001	-0.006	17.812	-0.043	-0.043	0.000	0.000	0.000	0.000
278	A	668	CYS	0	-0.030	-0.015	18.979	-0.021	-0.021	0.000	0.000	0.000	0.000
279	A	669	ARG	1	0.831	0.897	12.965	0.513	0.513	0.000	0.000	0.000	0.000
280	A	670	LYS	1	0.947	0.968	14.005	0.311	0.311	0.000	0.000	0.000	0.000
281	A	671	LEU	0	0.038	0.023	15.729	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	672	ALA	0	0.032	0.007	17.623	0.016	0.016	0.000	0.000	0.000	0.000
283	A	673	LYS	1	0.820	0.905	9.083	1.206	1.206	0.000	0.000	0.000	0.000
284	A	674	GLN	0	0.009	0.003	14.989	0.049	0.049	0.000	0.000	0.000	0.000
285	A	675	ASN	0	-0.013	-0.008	16.951	0.040	0.040	0.000	0.000	0.000	0.000
286	A	676	ILE	0	0.013	0.015	16.611	0.021	0.021	0.000	0.000	0.000	0.000
287	A	677	ILE	0	-0.010	0.008	13.320	0.028	0.028	0.000	0.000	0.000	0.000
288	A	678	ARG	1	0.868	0.926	16.911	0.181	0.181	0.000	0.000	0.000	0.000
289	A	679	ASN	0	-0.032	-0.019	20.077	0.024	0.024	0.000	0.000	0.000	0.000
290	A	680	LEU	0	-0.009	0.005	19.786	0.014	0.014	0.000	0.000	0.000	0.000
291	A	681	ASP	-1	-0.812	-0.907	20.113	-0.100	-0.100	0.000	0.000	0.000	0.000
292	A	682	GLY	0	-0.037	-0.040	16.564	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	683	PHE	0	-0.036	-0.005	12.745	0.016	0.016	0.000	0.000	0.000	0.000
294	A	684	LEU	0	-0.028	-0.005	8.592	-0.052	-0.052	0.000	0.000	0.000	0.000
295	A	685	TYR	0	0.014	-0.011	7.748	0.219	0.219	0.000	0.000	0.000	0.000
296	A	686	SER	0	0.008	0.005	2.565	-4.190	-3.143	0.651	-0.695	-1.002	0.006
297	A	687	GLU	-1	-0.771	-0.843	3.204	0.573	1.801	0.093	-0.432	-0.890	-0.002

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