FMO DATABASE

FMODB ID: LJV79

Calculation Name: 3D3J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D3J

Chain ID: A

ChEMBL ID:

UniProt ID: Q96F86

Base Structure: X-ray

Registration Date: 2023-03-14

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	239
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3017800.990091
FMO2-HF: Nuclear repulsion	2924726.577139
FMO2-HF: Total energy	-93074.412952
FMO2-MP2: Total energy	-93343.655989

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:258:TYR)

Summations of interaction energy for fragment #1(A:258:TYR)

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.
-17.848	-7.529	7.039	-5.915	-11.444	-0.002

Interaction energy analysis for fragmet #1(A:258:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.090 / q_NPA : 0.039

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	260	ARG	1	0.890	0.942	2.513	-12.066	-5.935	3.201	-2.905	-6.427	0.017
4	A	261	ILE	0	-0.013	0.005	4.545	-0.146	0.169	0.003	-0.062	-0.256	0.000
5	A	262	ILE	0	-0.029	-0.015	5.626	-0.284	-0.284	0.000	0.000	0.000	0.000
6	A	263	VAL	0	0.024	0.010	9.387	0.110	0.110	0.000	0.000	0.000	0.000
7	A	264	PRO	0	-0.003	0.003	13.157	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	265	HIS	0	-0.070	-0.045	15.121	0.025	0.025	0.000	0.000	0.000	0.000
9	A	266	ASN	0	0.009	-0.004	14.885	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	267	VAL	0	0.018	0.017	16.516	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	268	SER	0	-0.019	-0.003	15.876	0.015	0.015	0.000	0.000	0.000	0.000
12	A	269	LYS	1	0.893	0.961	14.702	0.242	0.242	0.000	0.000	0.000	0.000
13	A	270	GLU	-1	-0.794	-0.849	8.906	-0.805	-0.805	0.000	0.000	0.000	0.000
14	A	271	PHE	0	-0.021	-0.002	9.975	0.117	0.117	0.000	0.000	0.000	0.000
15	A	272	CYS	0	-0.019	0.002	5.713	-0.190	-0.190	0.000	0.000	0.000	0.000
16	A	273	THR	0	0.072	0.039	6.368	0.325	0.325	0.000	0.000	0.000	0.000
17	A	274	ASP	-1	-0.844	-0.943	7.578	-0.318	-0.318	0.000	0.000	0.000	0.000
18	A	275	SER	0	-0.023	-0.009	6.066	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	276	GLY	0	0.037	0.022	4.128	0.523	0.757	-0.001	-0.078	-0.155	0.000
20	A	277	LEU	0	-0.075	-0.026	2.159	-8.105	-4.925	3.687	-3.119	-3.748	-0.018
21	A	278	VAL	0	-0.011	-0.011	2.924	1.500	1.965	0.150	0.256	-0.872	-0.001
22	A	279	VAL	0	-0.011	-0.014	5.022	0.463	0.457	-0.001	-0.007	0.014	0.000
23	A	280	PRO	0	0.007	0.010	8.625	0.080	0.080	0.000	0.000	0.000	0.000
24	A	281	SER	0	-0.024	-0.033	11.166	0.078	0.078	0.000	0.000	0.000	0.000
25	A	282	ILE	0	-0.015	-0.004	14.908	0.016	0.016	0.000	0.000	0.000	0.000
26	A	283	SER	0	0.051	0.016	17.945	0.001	0.001	0.000	0.000	0.000	0.000
27	A	284	TYR	0	-0.015	-0.035	21.672	0.001	0.001	0.000	0.000	0.000	0.000
28	A	285	GLU	-1	-0.838	-0.929	24.272	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	286	LEU	0	-0.029	-0.012	17.831	0.012	0.012	0.000	0.000	0.000	0.000
30	A	287	HIS	0	-0.003	-0.006	19.686	0.020	0.020	0.000	0.000	0.000	0.000
31	A	288	LYS	1	0.891	0.923	22.245	0.039	0.039	0.000	0.000	0.000	0.000
32	A	289	LYS	1	0.851	0.929	21.539	0.008	0.008	0.000	0.000	0.000	0.000
33	A	290	LEU	0	0.000	0.004	18.711	0.010	0.010	0.000	0.000	0.000	0.000
34	A	291	LEU	0	0.018	0.004	22.421	0.013	0.013	0.000	0.000	0.000	0.000
35	A	292	SER	0	0.011	0.013	25.168	0.008	0.008	0.000	0.000	0.000	0.000
36	A	293	VAL	0	-0.029	-0.003	22.948	0.003	0.003	0.000	0.000	0.000	0.000
37	A	294	ALA	0	0.023	0.001	23.455	0.007	0.007	0.000	0.000	0.000	0.000
38	A	295	GLU	-1	-0.808	-0.877	25.081	0.004	0.004	0.000	0.000	0.000	0.000
39	A	296	LYS	1	0.838	0.913	28.253	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	297	HIS	0	-0.061	-0.034	24.727	0.003	0.003	0.000	0.000	0.000	0.000
41	A	298	GLY	0	0.028	0.023	27.331	0.005	0.005	0.000	0.000	0.000	0.000
42	A	299	LEU	0	-0.064	-0.019	23.968	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	300	THR	0	0.008	-0.014	27.939	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	301	LEU	0	0.029	0.003	30.140	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	302	GLU	-1	-0.882	-0.935	30.825	0.002	0.002	0.000	0.000	0.000	0.000
46	A	303	ARG	1	0.953	0.988	28.783	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	304	ARG	1	0.793	0.865	25.425	0.001	0.001	0.000	0.000	0.000	0.000
48	A	305	LEU	0	-0.011	0.013	27.064	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	306	GLU	-1	-0.769	-0.822	29.446	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	307	MET	0	-0.041	-0.006	21.585	0.000	0.000	0.000	0.000	0.000	0.000
51	A	308	THR	0	-0.024	-0.042	24.773	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	309	GLY	0	0.026	0.017	25.836	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	310	VAL	0	0.015	0.012	26.360	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	311	CYS	0	-0.019	-0.002	22.094	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	312	ALA	0	0.043	0.012	23.786	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	313	SER	0	-0.032	-0.017	25.074	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	314	GLN	0	0.046	0.018	24.549	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	315	MET	0	-0.030	0.007	20.744	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	316	ALA	0	0.022	0.004	23.783	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	317	LEU	0	0.025	0.005	27.154	0.001	0.001	0.000	0.000	0.000	0.000
61	A	318	THR	0	-0.050	-0.027	22.461	0.001	0.001	0.000	0.000	0.000	0.000
62	A	319	LEU	0	-0.102	-0.056	23.015	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	320	LEU	0	-0.040	-0.009	26.429	0.002	0.002	0.000	0.000	0.000	0.000
64	A	321	GLY	0	-0.075	-0.026	28.341	0.006	0.006	0.000	0.000	0.000	0.000
65	A	333	GLN	0	-0.012	-0.008	41.943	0.000	0.000	0.000	0.000	0.000	0.000
66	A	334	ARG	1	0.790	0.868	39.543	0.016	0.016	0.000	0.000	0.000	0.000
67	A	335	PRO	0	0.034	0.035	34.999	0.000	0.000	0.000	0.000	0.000	0.000
68	A	336	THR	0	-0.016	-0.021	37.207	0.002	0.002	0.000	0.000	0.000	0.000
69	A	337	VAL	0	-0.004	-0.012	32.810	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	338	ALA	0	0.009	0.024	35.629	0.002	0.002	0.000	0.000	0.000	0.000
71	A	339	LEU	0	-0.016	-0.008	32.094	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	340	LEU	0	-0.004	0.000	34.099	0.003	0.003	0.000	0.000	0.000	0.000
73	A	341	CYS	0	-0.016	0.009	33.961	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	342	GLY	0	0.074	0.029	34.957	0.002	0.002	0.000	0.000	0.000	0.000
75	A	343	PRO	0	-0.037	-0.009	36.660	0.000	0.000	0.000	0.000	0.000	0.000
76	A	344	HIS	0	-0.038	-0.042	32.837	0.003	0.003	0.000	0.000	0.000	0.000
77	A	345	VAL	0	0.029	-0.004	30.647	0.000	0.000	0.000	0.000	0.000	0.000
78	A	346	LYS	1	0.851	0.932	25.381	0.063	0.063	0.000	0.000	0.000	0.000
79	A	347	GLY	0	0.023	0.014	30.656	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	348	ALA	0	-0.022	-0.012	33.155	0.000	0.000	0.000	0.000	0.000	0.000
81	A	349	GLN	0	-0.004	-0.019	26.044	0.000	0.000	0.000	0.000	0.000	0.000
82	A	350	GLY	0	0.058	0.023	30.163	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	351	ILE	0	-0.033	-0.017	31.584	0.001	0.001	0.000	0.000	0.000	0.000
84	A	352	SER	0	0.001	-0.002	30.844	0.002	0.002	0.000	0.000	0.000	0.000
85	A	353	CYS	0	-0.066	-0.025	28.525	0.000	0.000	0.000	0.000	0.000	0.000
86	A	354	GLY	0	0.028	0.003	30.690	0.000	0.000	0.000	0.000	0.000	0.000
87	A	355	ARG	1	0.785	0.838	33.878	0.015	0.015	0.000	0.000	0.000	0.000
88	A	356	HIS	0	-0.011	-0.023	31.274	0.001	0.001	0.000	0.000	0.000	0.000
89	A	357	LEU	0	-0.019	-0.005	30.250	0.000	0.000	0.000	0.000	0.000	0.000
90	A	358	ALA	0	0.000	0.006	33.518	0.001	0.001	0.000	0.000	0.000	0.000
91	A	359	ASN	0	-0.037	-0.025	35.003	0.002	0.002	0.000	0.000	0.000	0.000
92	A	360	HIS	0	-0.115	-0.059	31.958	0.002	0.002	0.000	0.000	0.000	0.000
93	A	361	ASP	-1	-0.832	-0.883	35.636	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	362	VAL	0	0.001	0.012	33.718	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	363	GLN	0	-0.026	-0.027	37.203	0.003	0.003	0.000	0.000	0.000	0.000
96	A	364	VAL	0	-0.017	-0.005	35.597	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	365	ILE	0	-0.024	-0.009	38.254	0.002	0.002	0.000	0.000	0.000	0.000
98	A	366	LEU	0	-0.012	-0.004	36.573	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	367	PHE	0	0.009	-0.002	38.688	0.002	0.002	0.000	0.000	0.000	0.000
100	A	368	LEU	0	-0.019	-0.016	38.013	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	369	PRO	0	-0.006	0.018	40.013	0.002	0.002	0.000	0.000	0.000	0.000
102	A	370	ASN	0	0.036	0.006	43.140	0.000	0.000	0.000	0.000	0.000	0.000
103	A	371	PHE	0	-0.028	-0.020	41.623	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	372	VAL	0	0.037	0.014	45.831	0.001	0.001	0.000	0.000	0.000	0.000
105	A	373	LYS	1	0.906	0.956	44.716	0.012	0.012	0.000	0.000	0.000	0.000
106	A	374	MET	0	0.034	0.023	43.867	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	375	LEU	0	0.031	0.023	36.821	0.001	0.001	0.000	0.000	0.000	0.000
108	A	376	GLU	-1	-0.904	-0.938	39.187	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	377	SER	0	0.023	0.008	34.923	0.000	0.000	0.000	0.000	0.000	0.000
110	A	378	ILE	0	0.015	0.009	36.452	0.000	0.000	0.000	0.000	0.000	0.000
111	A	379	THR	0	-0.030	-0.029	38.460	0.000	0.000	0.000	0.000	0.000	0.000
112	A	380	ASN	0	0.018	-0.002	38.421	0.000	0.000	0.000	0.000	0.000	0.000
113	A	381	GLU	-1	-0.770	-0.879	33.901	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	382	LEU	0	0.009	0.012	37.744	0.000	0.000	0.000	0.000	0.000	0.000
115	A	383	SER	0	-0.024	0.016	40.819	0.000	0.000	0.000	0.000	0.000	0.000
116	A	384	LEU	0	0.013	0.009	37.056	0.001	0.001	0.000	0.000	0.000	0.000
117	A	385	PHE	0	0.033	0.010	37.295	0.000	0.000	0.000	0.000	0.000	0.000
118	A	386	SER	0	-0.048	-0.039	39.918	0.000	0.000	0.000	0.000	0.000	0.000
119	A	387	LYS	1	0.791	0.895	42.392	0.009	0.009	0.000	0.000	0.000	0.000
120	A	388	THR	0	-0.031	0.000	38.586	0.000	0.000	0.000	0.000	0.000	0.000
121	A	389	GLN	0	0.026	0.006	41.141	0.001	0.001	0.000	0.000	0.000	0.000
122	A	390	GLY	0	-0.006	0.006	40.317	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	391	GLN	0	0.005	0.007	41.198	0.001	0.001	0.000	0.000	0.000	0.000
124	A	392	GLN	0	0.005	-0.003	41.678	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	393	VAL	0	-0.046	-0.024	42.412	0.001	0.001	0.000	0.000	0.000	0.000
126	A	394	SER	0	-0.015	-0.014	43.323	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	395	SER	0	-0.045	-0.046	45.172	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	396	LEU	0	-0.002	-0.009	40.997	0.000	0.000	0.000	0.000	0.000	0.000
129	A	397	LYS	1	0.879	0.931	44.517	0.021	0.021	0.000	0.000	0.000	0.000
130	A	398	ASP	-1	-0.767	-0.850	45.759	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	399	LEU	0	-0.038	-0.003	40.194	0.000	0.000	0.000	0.000	0.000	0.000
132	A	400	PRO	0	0.004	-0.001	41.613	0.001	0.001	0.000	0.000	0.000	0.000
133	A	401	THR	0	-0.003	-0.009	43.105	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	402	SER	0	-0.017	0.003	43.015	0.000	0.000	0.000	0.000	0.000	0.000
135	A	403	PRO	0	-0.013	-0.005	38.469	0.000	0.000	0.000	0.000	0.000	0.000
136	A	404	VAL	0	-0.035	-0.007	35.993	0.002	0.002	0.000	0.000	0.000	0.000
137	A	405	ASP	-1	-0.823	-0.911	33.945	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	406	LEU	0	-0.059	-0.034	28.464	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	407	VAL	0	0.011	0.013	31.742	0.004	0.004	0.000	0.000	0.000	0.000
140	A	408	ILE	0	-0.004	-0.004	28.609	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	409	ASN	0	0.000	-0.008	29.488	0.009	0.009	0.000	0.000	0.000	0.000
142	A	410	CYS	0	0.007	0.004	28.863	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	411	LEU	0	0.061	0.021	31.147	0.004	0.004	0.000	0.000	0.000	0.000
144	A	412	ASP	-1	-0.769	-0.859	31.263	-0.047	-0.047	0.000	0.000	0.000	0.000
145	A	413	CYS	0	-0.047	-0.030	30.691	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	414	PRO	0	0.003	0.007	27.833	0.002	0.002	0.000	0.000	0.000	0.000
147	A	415	GLU	-1	-0.759	-0.848	30.907	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	416	ASN	0	-0.068	-0.027	33.563	0.003	0.003	0.000	0.000	0.000	0.000
149	A	417	VAL	0	0.056	0.022	35.333	0.000	0.000	0.000	0.000	0.000	0.000
150	A	418	PHE	0	0.037	0.007	36.257	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	419	LEU	0	-0.056	-0.024	37.232	0.002	0.002	0.000	0.000	0.000	0.000
152	A	420	ARG	1	0.898	0.928	31.461	0.051	0.051	0.000	0.000	0.000	0.000
153	A	421	ASP	-1	-0.808	-0.886	38.039	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	422	GLN	0	-0.025	-0.010	41.447	0.003	0.003	0.000	0.000	0.000	0.000
155	A	423	PRO	0	0.010	-0.001	42.632	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	424	TRP	0	0.046	0.012	38.384	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	425	TYR	0	-0.025	-0.018	33.644	0.000	0.000	0.000	0.000	0.000	0.000
158	A	426	LYS	1	0.833	0.896	39.269	0.031	0.031	0.000	0.000	0.000	0.000
159	A	427	ALA	0	-0.014	0.003	40.988	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	428	ALA	0	0.020	-0.003	38.410	0.000	0.000	0.000	0.000	0.000	0.000
161	A	429	VAL	0	0.001	0.005	35.610	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	430	ALA	0	-0.008	0.002	37.585	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	431	TRP	0	-0.017	-0.003	36.938	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	432	ALA	0	0.034	0.005	34.665	0.000	0.000	0.000	0.000	0.000	0.000
165	A	433	ASN	0	0.016	0.008	34.855	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	434	GLN	0	-0.104	-0.046	36.982	0.002	0.002	0.000	0.000	0.000	0.000
167	A	435	ASN	0	0.001	-0.005	38.066	0.000	0.000	0.000	0.000	0.000	0.000
168	A	436	ARG	1	0.883	0.922	36.508	0.033	0.033	0.000	0.000	0.000	0.000
169	A	437	ALA	0	0.019	0.034	34.869	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	438	PRO	0	-0.042	-0.003	29.264	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	439	VAL	0	0.065	0.019	28.784	0.001	0.001	0.000	0.000	0.000	0.000
172	A	440	LEU	0	-0.024	-0.008	23.613	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	441	SER	0	0.031	0.012	25.565	0.010	0.010	0.000	0.000	0.000	0.000
174	A	442	ILE	0	-0.003	-0.006	24.414	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	443	ASP	-1	-0.825	-0.902	23.266	-0.068	-0.068	0.000	0.000	0.000	0.000
176	A	444	PRO	0	0.025	0.018	22.651	0.007	0.007	0.000	0.000	0.000	0.000
177	A	445	PRO	0	-0.004	-0.021	24.221	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	446	VAL	0	-0.060	-0.038	22.140	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	447	HIS	0	0.012	-0.002	24.579	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	448	GLU	-1	-0.893	-0.924	27.913	-0.056	-0.056	0.000	0.000	0.000	0.000
181	A	449	VAL	0	0.068	0.038	26.488	0.004	0.004	0.000	0.000	0.000	0.000
182	A	450	GLU	-1	-0.899	-0.921	29.814	-0.060	-0.060	0.000	0.000	0.000	0.000
183	A	451	GLN	0	-0.092	-0.048	32.466	0.005	0.005	0.000	0.000	0.000	0.000
184	A	452	GLY	0	0.047	0.035	32.020	0.003	0.003	0.000	0.000	0.000	0.000
185	A	453	ILE	0	-0.062	-0.034	30.789	0.003	0.003	0.000	0.000	0.000	0.000
186	A	454	ASP	-1	-0.884	-0.947	29.115	-0.067	-0.067	0.000	0.000	0.000	0.000
187	A	455	ALA	0	-0.022	-0.002	25.353	0.003	0.003	0.000	0.000	0.000	0.000
188	A	456	LYS	1	0.908	0.976	25.152	0.063	0.063	0.000	0.000	0.000	0.000
189	A	457	TRP	0	0.016	-0.017	21.786	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	458	SER	0	0.036	0.008	21.046	0.014	0.014	0.000	0.000	0.000	0.000
191	A	459	LEU	0	-0.037	-0.015	19.053	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	460	ALA	0	0.026	0.027	17.482	0.014	0.014	0.000	0.000	0.000	0.000
193	A	461	LEU	0	0.048	0.011	19.071	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	462	GLY	0	0.029	0.025	17.566	0.004	0.004	0.000	0.000	0.000	0.000
195	A	463	LEU	0	-0.047	-0.042	12.951	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	464	PRO	0	-0.006	0.013	13.054	0.030	0.030	0.000	0.000	0.000	0.000
197	A	465	LEU	0	0.090	0.049	16.266	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	466	PRO	0	-0.029	-0.020	17.595	-0.029	-0.029	0.000	0.000	0.000	0.000
199	A	467	LEU	0	-0.015	-0.007	18.549	0.015	0.015	0.000	0.000	0.000	0.000
200	A	468	GLY	0	0.066	0.020	18.751	-0.026	-0.026	0.000	0.000	0.000	0.000
201	A	469	GLU	-1	-0.946	-0.982	21.113	-0.109	-0.109	0.000	0.000	0.000	0.000
202	A	470	HIS	0	0.035	-0.001	22.014	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	471	ALA	0	-0.038	-0.006	20.910	0.005	0.005	0.000	0.000	0.000	0.000
204	A	472	GLY	0	0.049	0.049	22.259	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	473	ARG	1	0.872	0.928	18.151	0.118	0.118	0.000	0.000	0.000	0.000
206	A	474	ILE	0	0.026	0.013	16.037	0.005	0.005	0.000	0.000	0.000	0.000
207	A	475	TYR	0	-0.012	-0.010	15.893	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	476	LEU	0	-0.048	-0.015	12.962	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	477	CYS	0	-0.006	-0.009	16.153	0.003	0.003	0.000	0.000	0.000	0.000
210	A	478	ASP	-1	-0.822	-0.911	17.105	0.012	0.012	0.000	0.000	0.000	0.000
211	A	479	ILE	0	-0.017	-0.024	18.503	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	480	GLY	0	0.046	0.017	20.299	0.005	0.005	0.000	0.000	0.000	0.000
213	A	481	ILE	0	-0.035	-0.015	19.116	0.009	0.009	0.000	0.000	0.000	0.000
214	A	482	PRO	0	0.037	0.013	18.475	0.022	0.022	0.000	0.000	0.000	0.000
215	A	483	GLN	0	-0.036	-0.033	10.941	-0.073	-0.073	0.000	0.000	0.000	0.000
216	A	484	GLN	0	0.042	0.010	15.782	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	485	VAL	0	0.029	0.029	17.992	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	486	PHE	0	0.003	-0.019	14.983	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	487	GLN	0	0.004	0.002	12.463	-0.055	-0.055	0.000	0.000	0.000	0.000
220	A	488	GLU	-1	-0.863	-0.909	16.294	0.052	0.052	0.000	0.000	0.000	0.000
221	A	489	VAL	0	-0.070	-0.029	18.303	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	490	GLY	0	0.028	0.020	17.442	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	491	ILE	0	-0.058	-0.034	12.916	-0.022	-0.022	0.000	0.000	0.000	0.000
224	A	492	ASN	0	0.031	0.028	6.765	0.126	0.126	0.000	0.000	0.000	0.000
225	A	493	TYR	0	0.075	0.025	9.609	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	494	HIS	0	0.029	0.009	7.359	0.670	0.670	0.000	0.000	0.000	0.000
227	A	495	SER	0	0.030	0.013	9.300	-0.199	-0.199	0.000	0.000	0.000	0.000
228	A	496	PRO	0	0.007	0.015	8.156	0.059	0.059	0.000	0.000	0.000	0.000
229	A	497	PHE	0	0.010	-0.003	9.189	-0.108	-0.108	0.000	0.000	0.000	0.000
230	A	498	GLY	0	-0.014	0.001	11.080	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	499	CYS	0	-0.032	-0.021	11.837	0.037	0.037	0.000	0.000	0.000	0.000
232	A	500	LYS	1	0.906	0.973	13.511	0.161	0.161	0.000	0.000	0.000	0.000
233	A	501	PHE	0	0.057	0.018	15.840	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	502	VAL	0	0.013	0.007	17.416	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	503	ILE	0	-0.038	-0.009	10.816	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	504	PRO	0	-0.018	0.000	13.197	0.001	0.001	0.000	0.000	0.000	0.000
237	A	505	LEU	0	-0.026	-0.010	10.580	-0.083	-0.083	0.000	0.000	0.000	0.000
238	A	506	HIS	1	0.802	0.882	9.664	0.474	0.474	0.000	0.000	0.000	0.000
239	A	507	SER	0	0.098	0.057	10.914	-0.106	-0.106	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:258:TYR)