FMO DATABASE

FMODB ID: J3V29

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3001660.230652
FMO2-HF: Nuclear repulsion	2908587.548382
FMO2-HF: Total energy	-93072.68227
FMO2-MP2: Total energy	-93341.945138

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.
-9.744	-1.435	1.033	-3.399	-5.94	0.005

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 : 0.073 / q_NPA : 0.034

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	0.928	0.976	3.176	-6.836	-1.661	0.642	-2.138	-3.679	0.008
4	A	261	ILE	0	0.009	0.007	5.342	-0.191	-0.008	-0.001	-0.011	-0.170	0.000
5	A	262	ILE	0	-0.030	-0.013	5.872	-0.200	-0.200	0.000	0.000	0.000	0.000
6	A	263	VAL	0	0.014	0.001	9.668	0.116	0.116	0.000	0.000	0.000	0.000
7	A	264	PRO	0	0.011	0.012	13.283	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	265	HIS	0	-0.070	-0.032	15.836	0.042	0.042	0.000	0.000	0.000	0.000
9	A	266	ASN	0	0.029	-0.001	15.162	-0.047	-0.047	0.000	0.000	0.000	0.000
10	A	267	VAL	0	0.012	0.015	16.444	0.005	0.005	0.000	0.000	0.000	0.000
11	A	268	SER	0	-0.032	-0.022	16.070	0.019	0.019	0.000	0.000	0.000	0.000
12	A	269	LYS	1	0.955	0.994	14.845	0.252	0.252	0.000	0.000	0.000	0.000
13	A	270	GLU	-1	-0.840	-0.915	8.648	-1.033	-1.033	0.000	0.000	0.000	0.000
14	A	271	PHE	0	-0.026	0.005	10.770	0.103	0.103	0.000	0.000	0.000	0.000
15	A	272	CYS	0	0.013	-0.003	6.273	-0.186	-0.186	0.000	0.000	0.000	0.000
16	A	273	THR	0	0.033	0.023	6.806	0.204	0.204	0.000	0.000	0.000	0.000
17	A	274	ASP	-1	-0.863	-0.945	7.914	-0.106	-0.106	0.000	0.000	0.000	0.000
18	A	275	SER	0	-0.057	-0.023	6.622	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	276	GLY	0	0.021	0.007	4.769	0.424	0.526	-0.001	-0.008	-0.092	0.000
20	A	277	LEU	0	-0.079	-0.028	2.538	-3.769	-1.615	0.362	-1.071	-1.445	-0.003
21	A	278	VAL	0	-0.006	-0.006	3.285	0.922	1.617	0.031	-0.171	-0.554	0.000
22	A	279	VAL	0	-0.026	-0.010	5.513	0.162	0.162	0.000	0.000	0.000	0.000
23	A	280	PRO	0	0.017	0.010	8.952	0.136	0.136	0.000	0.000	0.000	0.000
24	A	281	SER	0	-0.044	-0.026	11.333	0.083	0.083	0.000	0.000	0.000	0.000
25	A	282	ILE	0	-0.004	-0.003	15.064	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	283	SER	0	0.021	-0.001	17.869	0.026	0.026	0.000	0.000	0.000	0.000
27	A	284	TYR	0	0.023	-0.015	21.451	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	285	GLU	-1	-0.851	-0.940	24.340	-0.183	-0.183	0.000	0.000	0.000	0.000
29	A	286	LEU	0	-0.059	-0.016	17.965	0.008	0.008	0.000	0.000	0.000	0.000
30	A	287	HIS	0	0.013	0.004	20.152	0.006	0.006	0.000	0.000	0.000	0.000
31	A	288	LYS	1	0.909	0.933	22.673	0.151	0.151	0.000	0.000	0.000	0.000
32	A	289	LYS	1	0.937	0.964	23.501	0.255	0.255	0.000	0.000	0.000	0.000
33	A	290	LEU	0	0.009	0.005	19.351	0.007	0.007	0.000	0.000	0.000	0.000
34	A	291	LEU	0	-0.004	-0.013	23.047	0.013	0.013	0.000	0.000	0.000	0.000
35	A	292	SER	0	-0.046	-0.009	25.747	0.014	0.014	0.000	0.000	0.000	0.000
36	A	293	VAL	0	-0.018	-0.007	23.296	0.013	0.013	0.000	0.000	0.000	0.000
37	A	294	ALA	0	0.019	0.005	24.020	0.010	0.010	0.000	0.000	0.000	0.000
38	A	295	GLU	-1	-0.912	-0.959	25.600	-0.106	-0.106	0.000	0.000	0.000	0.000
39	A	296	LYS	1	0.888	0.947	28.874	0.156	0.156	0.000	0.000	0.000	0.000
40	A	297	HIS	0	-0.082	-0.035	25.430	0.017	0.017	0.000	0.000	0.000	0.000
41	A	298	GLY	0	0.009	0.016	27.615	0.003	0.003	0.000	0.000	0.000	0.000
42	A	299	LEU	0	-0.060	-0.029	24.533	0.010	0.010	0.000	0.000	0.000	0.000
43	A	300	THR	0	0.066	0.021	28.598	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	301	LEU	0	0.050	0.017	30.254	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	302	GLU	-1	-0.907	-0.961	31.194	-0.069	-0.069	0.000	0.000	0.000	0.000
46	A	303	ARG	1	0.957	0.991	29.381	0.078	0.078	0.000	0.000	0.000	0.000
47	A	304	ARG	1	0.917	0.967	25.475	0.138	0.138	0.000	0.000	0.000	0.000
48	A	305	LEU	0	-0.019	-0.002	27.690	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	306	GLU	-1	-0.794	-0.853	30.188	-0.056	-0.056	0.000	0.000	0.000	0.000
50	A	307	MET	0	-0.038	-0.007	21.741	0.003	0.003	0.000	0.000	0.000	0.000
51	A	308	THR	0	-0.026	-0.040	25.162	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	309	GLY	0	0.028	0.022	26.221	0.000	0.000	0.000	0.000	0.000	0.000
53	A	310	VAL	0	0.034	0.019	26.331	0.003	0.003	0.000	0.000	0.000	0.000
54	A	311	CYS	0	-0.017	0.007	22.550	0.005	0.005	0.000	0.000	0.000	0.000
55	A	312	ALA	0	0.012	-0.001	24.180	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	313	SER	0	-0.034	-0.036	25.642	0.006	0.006	0.000	0.000	0.000	0.000
57	A	314	GLN	0	0.033	0.000	24.520	0.000	0.000	0.000	0.000	0.000	0.000
58	A	315	MET	0	-0.047	-0.004	21.329	0.001	0.001	0.000	0.000	0.000	0.000
59	A	316	ALA	0	0.035	0.001	24.278	0.006	0.006	0.000	0.000	0.000	0.000
60	A	317	LEU	0	0.010	-0.002	27.596	0.005	0.005	0.000	0.000	0.000	0.000
61	A	318	THR	0	-0.059	-0.021	22.936	0.009	0.009	0.000	0.000	0.000	0.000
62	A	319	LEU	0	-0.114	-0.060	23.609	0.004	0.004	0.000	0.000	0.000	0.000
63	A	320	LEU	0	-0.022	-0.001	27.100	0.003	0.003	0.000	0.000	0.000	0.000
64	A	321	GLY	0	-0.045	0.002	29.321	0.007	0.007	0.000	0.000	0.000	0.000
65	A	333	GLN	0	-0.005	-0.009	42.221	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	334	ARG	1	0.897	0.945	40.007	0.011	0.011	0.000	0.000	0.000	0.000
67	A	335	PRO	0	0.070	0.059	35.619	0.000	0.000	0.000	0.000	0.000	0.000
68	A	336	THR	0	-0.032	-0.025	37.869	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	337	VAL	0	0.012	-0.007	33.309	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	338	ALA	0	-0.013	0.008	35.986	0.001	0.001	0.000	0.000	0.000	0.000
71	A	339	LEU	0	0.004	-0.010	32.883	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	340	LEU	0	0.010	0.011	34.720	0.002	0.002	0.000	0.000	0.000	0.000
73	A	341	CYS	0	-0.005	0.020	34.462	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	342	GLY	0	0.062	0.027	35.244	0.004	0.004	0.000	0.000	0.000	0.000
75	A	343	PRO	0	-0.026	-0.008	36.997	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	344	HIS	0	-0.004	-0.030	33.460	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	345	VAL	0	0.020	-0.008	30.819	0.002	0.002	0.000	0.000	0.000	0.000
78	A	346	LYS	1	0.964	0.989	27.123	0.153	0.153	0.000	0.000	0.000	0.000
79	A	347	GLY	0	0.011	0.020	31.018	0.001	0.001	0.000	0.000	0.000	0.000
80	A	348	ALA	0	-0.013	-0.020	33.779	0.004	0.004	0.000	0.000	0.000	0.000
81	A	349	GLN	0	-0.002	-0.001	26.739	0.004	0.004	0.000	0.000	0.000	0.000
82	A	350	GLY	0	0.077	0.027	30.780	0.003	0.003	0.000	0.000	0.000	0.000
83	A	351	ILE	0	-0.017	0.000	31.946	0.005	0.005	0.000	0.000	0.000	0.000
84	A	352	SER	0	0.000	0.001	31.463	0.007	0.007	0.000	0.000	0.000	0.000
85	A	353	CYS	0	-0.047	-0.022	29.207	0.006	0.006	0.000	0.000	0.000	0.000
86	A	354	GLY	0	0.015	-0.005	31.303	0.005	0.005	0.000	0.000	0.000	0.000
87	A	355	ARG	1	0.880	0.929	34.458	0.059	0.059	0.000	0.000	0.000	0.000
88	A	356	HIS	0	-0.042	-0.016	31.597	0.009	0.009	0.000	0.000	0.000	0.000
89	A	357	LEU	0	-0.023	-0.013	30.444	0.005	0.005	0.000	0.000	0.000	0.000
90	A	358	ALA	0	-0.009	-0.001	34.123	0.004	0.004	0.000	0.000	0.000	0.000
91	A	359	ASN	0	-0.022	-0.012	35.731	0.004	0.004	0.000	0.000	0.000	0.000
92	A	360	HIS	0	-0.119	-0.047	32.825	0.007	0.007	0.000	0.000	0.000	0.000
93	A	361	ASP	-1	-0.929	-0.960	36.298	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	362	VAL	0	-0.022	-0.007	34.264	0.001	0.001	0.000	0.000	0.000	0.000
95	A	363	GLN	0	-0.020	-0.020	37.690	0.001	0.001	0.000	0.000	0.000	0.000
96	A	364	VAL	0	-0.001	0.018	36.298	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	365	ILE	0	-0.002	0.010	38.892	0.002	0.002	0.000	0.000	0.000	0.000
98	A	366	LEU	0	-0.021	-0.027	37.356	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	367	PHE	0	-0.023	-0.009	39.159	0.002	0.002	0.000	0.000	0.000	0.000
100	A	368	LEU	0	-0.014	-0.020	38.815	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	369	PRO	0	-0.016	0.015	40.559	0.004	0.004	0.000	0.000	0.000	0.000
102	A	370	ASN	0	0.014	-0.013	43.633	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	371	PHE	0	-0.019	-0.011	42.495	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	372	VAL	0	0.021	0.013	46.208	0.001	0.001	0.000	0.000	0.000	0.000
105	A	373	LYS	1	0.911	0.950	45.092	0.059	0.059	0.000	0.000	0.000	0.000
106	A	374	MET	0	0.065	0.025	43.779	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	375	LEU	0	0.009	0.017	37.646	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	376	GLU	-1	-0.936	-0.944	39.946	-0.070	-0.070	0.000	0.000	0.000	0.000
109	A	377	SER	0	0.057	0.019	35.498	0.004	0.004	0.000	0.000	0.000	0.000
110	A	378	ILE	0	0.016	0.007	36.876	0.002	0.002	0.000	0.000	0.000	0.000
111	A	379	THR	0	-0.030	-0.028	39.009	0.004	0.004	0.000	0.000	0.000	0.000
112	A	380	ASN	0	-0.013	-0.018	38.821	0.000	0.000	0.000	0.000	0.000	0.000
113	A	381	GLU	-1	-0.807	-0.928	34.486	-0.065	-0.065	0.000	0.000	0.000	0.000
114	A	382	LEU	0	-0.003	0.004	38.271	0.003	0.003	0.000	0.000	0.000	0.000
115	A	383	SER	0	-0.037	0.014	41.203	0.004	0.004	0.000	0.000	0.000	0.000
116	A	384	LEU	0	0.024	-0.004	37.428	0.004	0.004	0.000	0.000	0.000	0.000
117	A	385	PHE	0	0.000	0.008	37.868	0.002	0.002	0.000	0.000	0.000	0.000
118	A	386	SER	0	-0.061	-0.039	40.640	0.003	0.003	0.000	0.000	0.000	0.000
119	A	387	LYS	1	0.857	0.940	43.256	0.036	0.036	0.000	0.000	0.000	0.000
120	A	388	THR	0	-0.037	-0.012	39.196	0.002	0.002	0.000	0.000	0.000	0.000
121	A	389	GLN	0	0.030	0.005	41.942	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	390	GLY	0	-0.013	0.003	40.945	0.001	0.001	0.000	0.000	0.000	0.000
123	A	391	GLN	0	-0.006	-0.012	41.859	0.000	0.000	0.000	0.000	0.000	0.000
124	A	392	GLN	0	0.012	0.013	42.408	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	393	VAL	0	-0.010	-0.008	43.312	0.002	0.002	0.000	0.000	0.000	0.000
126	A	394	SER	0	0.028	0.013	43.792	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	395	SER	0	-0.021	-0.007	45.872	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	396	LEU	0	0.016	0.002	41.431	0.000	0.000	0.000	0.000	0.000	0.000
129	A	397	LYS	1	0.883	0.925	44.830	0.031	0.031	0.000	0.000	0.000	0.000
130	A	398	ASP	-1	-0.855	-0.917	46.721	-0.030	-0.030	0.000	0.000	0.000	0.000
131	A	399	LEU	0	-0.070	-0.017	40.971	0.000	0.000	0.000	0.000	0.000	0.000
132	A	400	PRO	0	0.010	0.001	42.283	0.001	0.001	0.000	0.000	0.000	0.000
133	A	401	THR	0	-0.006	-0.011	43.650	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	402	SER	0	-0.046	-0.018	43.661	0.000	0.000	0.000	0.000	0.000	0.000
135	A	403	PRO	0	-0.027	-0.013	39.150	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	404	VAL	0	-0.030	0.000	36.643	0.002	0.002	0.000	0.000	0.000	0.000
137	A	405	ASP	-1	-0.834	-0.922	34.658	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	406	LEU	0	-0.055	-0.030	29.103	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	407	VAL	0	0.013	0.022	32.447	0.001	0.001	0.000	0.000	0.000	0.000
140	A	408	ILE	0	-0.001	-0.007	29.406	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	409	ASN	0	0.014	-0.015	29.666	0.008	0.008	0.000	0.000	0.000	0.000
142	A	410	CYS	0	-0.058	-0.017	29.711	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	411	LEU	0	0.077	0.020	31.535	0.002	0.002	0.000	0.000	0.000	0.000
144	A	412	ASP	-1	-0.803	-0.902	31.218	-0.105	-0.105	0.000	0.000	0.000	0.000
145	A	413	CYS	0	-0.054	-0.007	30.891	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	414	PRO	0	0.040	0.012	28.340	0.004	0.004	0.000	0.000	0.000	0.000
147	A	415	GLU	-1	-0.808	-0.884	31.364	-0.130	-0.130	0.000	0.000	0.000	0.000
148	A	416	ASN	0	-0.094	-0.043	34.006	0.004	0.004	0.000	0.000	0.000	0.000
149	A	417	VAL	0	0.060	0.031	35.948	0.003	0.003	0.000	0.000	0.000	0.000
150	A	418	PHE	0	0.051	0.001	36.882	0.001	0.001	0.000	0.000	0.000	0.000
151	A	419	LEU	0	-0.054	-0.019	38.392	0.005	0.005	0.000	0.000	0.000	0.000
152	A	420	ARG	1	0.935	0.981	31.108	0.108	0.108	0.000	0.000	0.000	0.000
153	A	421	ASP	-1	-0.885	-0.931	38.739	-0.067	-0.067	0.000	0.000	0.000	0.000
154	A	422	GLN	0	-0.055	-0.017	42.018	0.006	0.006	0.000	0.000	0.000	0.000
155	A	423	PRO	0	0.029	0.006	43.255	0.000	0.000	0.000	0.000	0.000	0.000
156	A	424	TRP	0	0.033	-0.002	38.924	0.001	0.001	0.000	0.000	0.000	0.000
157	A	425	TYR	0	-0.028	-0.020	34.482	0.001	0.001	0.000	0.000	0.000	0.000
158	A	426	LYS	1	0.992	0.983	39.800	0.056	0.056	0.000	0.000	0.000	0.000
159	A	427	ALA	0	-0.029	-0.003	41.587	0.001	0.001	0.000	0.000	0.000	0.000
160	A	428	ALA	0	0.022	0.002	39.000	0.002	0.002	0.000	0.000	0.000	0.000
161	A	429	VAL	0	0.028	0.014	35.865	0.002	0.002	0.000	0.000	0.000	0.000
162	A	430	ALA	0	-0.056	-0.028	37.997	0.001	0.001	0.000	0.000	0.000	0.000
163	A	431	TRP	0	-0.003	-0.002	37.819	0.001	0.001	0.000	0.000	0.000	0.000
164	A	432	ALA	0	0.018	-0.006	35.011	0.003	0.003	0.000	0.000	0.000	0.000
165	A	433	ASN	0	0.010	0.011	35.212	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	434	GLN	0	-0.062	-0.019	37.379	0.003	0.003	0.000	0.000	0.000	0.000
167	A	435	ASN	0	0.029	0.014	37.932	0.003	0.003	0.000	0.000	0.000	0.000
168	A	436	ARG	1	0.913	0.950	36.966	0.031	0.031	0.000	0.000	0.000	0.000
169	A	437	ALA	0	0.020	0.032	34.954	0.000	0.000	0.000	0.000	0.000	0.000
170	A	438	PRO	0	-0.033	-0.008	29.629	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	439	VAL	0	0.074	0.033	29.818	0.000	0.000	0.000	0.000	0.000	0.000
172	A	440	LEU	0	-0.017	-0.001	24.356	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	441	SER	0	0.030	0.013	25.978	0.008	0.008	0.000	0.000	0.000	0.000
174	A	442	ILE	0	0.007	-0.004	24.876	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	443	ASP	-1	-0.911	-0.961	23.906	-0.173	-0.173	0.000	0.000	0.000	0.000
176	A	444	PRO	0	-0.016	0.000	23.311	0.008	0.008	0.000	0.000	0.000	0.000
177	A	445	PRO	0	-0.006	-0.007	25.031	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	446	VAL	0	-0.031	-0.021	22.606	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	447	HIS	0	0.015	-0.005	25.016	0.009	0.009	0.000	0.000	0.000	0.000
180	A	448	GLU	-1	-0.897	-0.961	27.997	-0.089	-0.089	0.000	0.000	0.000	0.000
181	A	449	VAL	0	-0.017	0.025	26.947	0.006	0.006	0.000	0.000	0.000	0.000
182	A	450	GLU	-1	-0.832	-0.898	30.359	-0.083	-0.083	0.000	0.000	0.000	0.000
183	A	451	GLN	0	-0.168	-0.077	33.204	0.008	0.008	0.000	0.000	0.000	0.000
184	A	452	GLY	0	0.028	0.009	32.130	0.004	0.004	0.000	0.000	0.000	0.000
185	A	453	ILE	0	-0.061	-0.042	31.740	0.003	0.003	0.000	0.000	0.000	0.000
186	A	454	ASP	-1	-0.896	-0.941	29.432	-0.083	-0.083	0.000	0.000	0.000	0.000
187	A	455	ALA	0	-0.053	-0.021	25.881	0.005	0.005	0.000	0.000	0.000	0.000
188	A	456	LYS	1	0.924	0.975	25.409	0.044	0.044	0.000	0.000	0.000	0.000
189	A	457	TRP	0	-0.002	-0.025	22.028	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	458	SER	0	0.021	-0.014	21.546	0.008	0.008	0.000	0.000	0.000	0.000
191	A	459	LEU	0	-0.044	-0.025	19.558	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	460	ALA	0	0.030	0.016	17.686	0.005	0.005	0.000	0.000	0.000	0.000
193	A	461	LEU	0	0.042	0.010	19.384	0.003	0.003	0.000	0.000	0.000	0.000
194	A	462	GLY	0	0.016	0.019	17.914	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	463	LEU	0	-0.042	-0.045	13.358	-0.056	-0.056	0.000	0.000	0.000	0.000
196	A	464	PRO	0	0.009	0.020	13.964	0.048	0.048	0.000	0.000	0.000	0.000
197	A	465	LEU	0	0.078	0.046	17.110	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	466	PRO	0	-0.023	-0.029	17.669	-0.015	-0.015	0.000	0.000	0.000	0.000
199	A	467	LEU	0	-0.009	0.004	18.649	0.027	0.027	0.000	0.000	0.000	0.000
200	A	468	GLY	0	0.024	-0.001	19.285	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	469	GLU	-1	-0.941	-0.984	21.682	-0.107	-0.107	0.000	0.000	0.000	0.000
202	A	470	HIS	0	0.043	0.009	22.563	0.002	0.002	0.000	0.000	0.000	0.000
203	A	471	ALA	0	-0.020	0.010	21.528	0.005	0.005	0.000	0.000	0.000	0.000
204	A	472	GLY	0	0.044	0.071	22.737	0.005	0.005	0.000	0.000	0.000	0.000
205	A	473	ARG	1	0.870	0.914	18.996	0.051	0.051	0.000	0.000	0.000	0.000
206	A	474	ILE	0	0.037	0.023	16.264	0.002	0.002	0.000	0.000	0.000	0.000
207	A	475	TYR	0	0.014	-0.001	16.239	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	476	LEU	0	-0.054	-0.019	13.171	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	477	CYS	0	0.013	0.002	16.384	0.022	0.022	0.000	0.000	0.000	0.000
210	A	478	ASP	-1	-0.861	-0.927	17.464	-0.185	-0.185	0.000	0.000	0.000	0.000
211	A	479	ILE	0	-0.031	-0.024	18.829	0.018	0.018	0.000	0.000	0.000	0.000
212	A	480	GLY	0	0.030	0.012	20.590	0.009	0.009	0.000	0.000	0.000	0.000
213	A	481	ILE	0	-0.035	-0.018	19.272	0.008	0.008	0.000	0.000	0.000	0.000
214	A	482	PRO	0	0.032	0.011	18.926	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	483	GLN	0	0.005	-0.013	11.396	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	484	GLN	0	0.036	0.002	16.078	-0.040	-0.040	0.000	0.000	0.000	0.000
217	A	485	VAL	0	0.034	0.031	18.318	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	486	PHE	0	-0.010	-0.016	15.277	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	487	GLN	0	-0.016	-0.009	13.760	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	488	GLU	-1	-0.882	-0.910	16.566	-0.205	-0.205	0.000	0.000	0.000	0.000
221	A	489	VAL	0	-0.105	-0.050	18.716	0.013	0.013	0.000	0.000	0.000	0.000
222	A	490	GLY	0	-0.003	0.001	17.244	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	491	ILE	0	-0.048	-0.028	13.141	-0.051	-0.051	0.000	0.000	0.000	0.000
224	A	492	ASN	0	0.010	0.013	7.413	0.199	0.199	0.000	0.000	0.000	0.000
225	A	493	TYR	0	0.096	0.027	10.217	-0.116	-0.116	0.000	0.000	0.000	0.000
226	A	494	HIS	0	-0.013	-0.021	6.925	0.339	0.339	0.000	0.000	0.000	0.000
227	A	495	SER	0	0.023	0.004	9.475	-0.113	-0.113	0.000	0.000	0.000	0.000
228	A	496	PRO	0	0.003	0.014	8.585	0.082	0.082	0.000	0.000	0.000	0.000
229	A	497	PHE	0	0.011	0.004	9.543	-0.025	-0.025	0.000	0.000	0.000	0.000
230	A	498	GLY	0	-0.023	0.003	11.581	0.041	0.041	0.000	0.000	0.000	0.000
231	A	499	CYS	0	-0.022	-0.025	12.451	0.009	0.009	0.000	0.000	0.000	0.000
232	A	500	LYS	1	0.944	0.986	15.211	0.023	0.023	0.000	0.000	0.000	0.000
233	A	501	PHE	0	0.099	0.040	16.444	-0.019	-0.019	0.000	0.000	0.000	0.000
234	A	502	VAL	0	0.006	0.002	17.863	-0.025	-0.025	0.000	0.000	0.000	0.000
235	A	503	ILE	0	-0.054	-0.020	11.223	0.023	0.023	0.000	0.000	0.000	0.000
236	A	504	PRO	0	0.002	0.012	13.565	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	505	LEU	0	-0.039	-0.015	11.005	-0.079	-0.079	0.000	0.000	0.000	0.000
238	A	506	HIS	1	0.849	0.922	10.313	0.331	0.331	0.000	0.000	0.000	0.000
239	A	507	SER	0	0.073	0.039	11.731	-0.099	-0.099	0.000	0.000	0.000	0.000

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