FMO DATABASE

FMODB ID: N1L2Q

Calculation Name: 3D3K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D3K

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:

Apendix: None

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	241
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3051087.545693
FMO2-HF: Nuclear repulsion	2957483.849294
FMO2-HF: Total energy	-93603.6964
FMO2-MP2: Total energy	-93874.602808

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.
-30.521	-24.295	17.555	-8.671	-15.108	0.004

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 : 0.037

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	0.891	0.938	1.962	-20.409	-16.970	9.297	-4.228	-8.509	0.041
4	A	261	ILE	0	-0.011	0.018	5.761	-0.156	0.030	-0.001	-0.012	-0.172	0.000
5	A	262	ILE	0	-0.035	-0.014	7.199	-0.328	-0.328	0.000	0.000	0.000	0.000
6	A	263	VAL	0	0.019	0.011	10.959	0.101	0.101	0.000	0.000	0.000	0.000
7	A	264	PRO	0	-0.001	-0.002	14.376	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	265	HIS	0	0.004	-0.002	15.882	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	266	ASN	0	-0.005	-0.003	15.499	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	267	VAL	0	0.015	0.004	16.694	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	268	SER	0	-0.007	0.002	15.260	0.049	0.049	0.000	0.000	0.000	0.000
12	A	269	LYS	1	0.862	0.942	14.729	0.339	0.339	0.000	0.000	0.000	0.000
13	A	270	GLU	-1	-0.777	-0.828	9.421	-0.974	-0.974	0.000	0.000	0.000	0.000
14	A	271	PHE	0	0.018	0.014	9.574	0.148	0.148	0.000	0.000	0.000	0.000
15	A	272	CYS	0	-0.052	-0.015	5.156	-0.344	-0.344	0.000	0.000	0.000	0.000
16	A	273	THR	0	0.071	0.042	6.090	0.475	0.475	0.000	0.000	0.000	0.000
17	A	274	ASP	-1	-0.818	-0.925	7.155	-0.663	-0.663	0.000	0.000	0.000	0.000
18	A	275	SER	0	-0.051	-0.024	6.055	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	276	GLY	0	0.040	0.019	3.817	0.471	0.889	0.002	-0.193	-0.226	-0.001
20	A	277	LEU	0	-0.080	-0.030	2.017	-11.835	-10.367	8.075	-4.429	-5.113	-0.035
21	A	278	VAL	0	-0.002	-0.005	2.788	1.584	2.298	0.183	0.200	-1.097	-0.001
22	A	279	VAL	0	-0.018	-0.020	4.715	0.839	0.840	-0.001	-0.009	0.009	0.000
23	A	280	PRO	0	0.003	0.011	8.442	0.057	0.057	0.000	0.000	0.000	0.000
24	A	281	SER	0	-0.056	-0.046	11.199	0.108	0.108	0.000	0.000	0.000	0.000
25	A	282	ILE	0	-0.022	-0.016	14.710	0.031	0.031	0.000	0.000	0.000	0.000
26	A	283	SER	0	-0.004	-0.029	17.726	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	284	TYR	0	0.013	-0.037	21.403	0.011	0.011	0.000	0.000	0.000	0.000
28	A	285	GLU	-1	-0.822	-0.900	24.054	-0.087	-0.087	0.000	0.000	0.000	0.000
29	A	286	LEU	0	-0.016	-0.006	18.552	0.019	0.019	0.000	0.000	0.000	0.000
30	A	287	HIS	0	-0.007	-0.006	19.473	0.035	0.035	0.000	0.000	0.000	0.000
31	A	288	LYS	1	0.851	0.905	22.125	0.060	0.060	0.000	0.000	0.000	0.000
32	A	289	LYS	1	0.862	0.933	22.883	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	290	LEU	0	-0.001	0.007	18.852	0.017	0.017	0.000	0.000	0.000	0.000
34	A	291	LEU	0	0.012	-0.003	22.402	0.021	0.021	0.000	0.000	0.000	0.000
35	A	292	SER	0	-0.025	0.006	25.021	0.011	0.011	0.000	0.000	0.000	0.000
36	A	293	VAL	0	-0.027	-0.031	23.327	0.007	0.007	0.000	0.000	0.000	0.000
37	A	294	ALA	0	0.010	-0.004	23.497	0.014	0.014	0.000	0.000	0.000	0.000
38	A	295	GLU	-1	-0.805	-0.876	25.094	0.021	0.021	0.000	0.000	0.000	0.000
39	A	296	LYS	1	0.768	0.873	26.499	-0.077	-0.077	0.000	0.000	0.000	0.000
40	A	297	HIS	0	-0.062	-0.033	24.708	0.001	0.001	0.000	0.000	0.000	0.000
41	A	298	GLY	0	0.025	0.022	27.486	0.009	0.009	0.000	0.000	0.000	0.000
42	A	299	LEU	0	-0.077	-0.017	22.951	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	300	THR	0	0.000	-0.033	27.029	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	301	LEU	0	0.023	0.002	29.697	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	302	GLU	-1	-0.824	-0.879	30.859	0.030	0.030	0.000	0.000	0.000	0.000
46	A	303	ARG	1	0.912	0.956	28.185	-0.060	-0.060	0.000	0.000	0.000	0.000
47	A	304	ARG	1	0.802	0.869	25.326	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	305	LEU	0	-0.008	0.010	27.165	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	306	GLU	-1	-0.772	-0.829	29.554	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	307	MET	0	-0.039	-0.009	21.069	0.000	0.000	0.000	0.000	0.000	0.000
51	A	308	THR	0	-0.005	-0.030	24.873	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	309	GLY	0	0.040	0.027	25.931	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	310	VAL	0	0.005	0.014	26.248	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	311	CYS	0	-0.038	-0.014	21.984	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	312	ALA	0	0.046	0.015	23.806	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	313	SER	0	-0.019	-0.017	25.057	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	314	GLN	0	0.039	0.017	24.510	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	315	MET	0	-0.031	0.006	20.511	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	316	ALA	0	0.005	-0.006	23.751	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	317	LEU	0	0.029	0.001	27.034	0.000	0.000	0.000	0.000	0.000	0.000
61	A	318	THR	0	-0.049	-0.032	22.557	0.003	0.003	0.000	0.000	0.000	0.000
62	A	319	LEU	0	-0.093	-0.049	22.791	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	320	LEU	0	-0.050	-0.016	26.303	0.001	0.001	0.000	0.000	0.000	0.000
64	A	321	GLY	0	-0.019	-0.010	28.196	0.007	0.007	0.000	0.000	0.000	0.000
65	A	322	GLY	0	-0.025	0.001	29.096	0.004	0.004	0.000	0.000	0.000	0.000
66	A	323	PRO	0	-0.032	-0.007	30.014	0.006	0.006	0.000	0.000	0.000	0.000
67	A	333	GLN	0	-0.007	-0.006	41.259	0.000	0.000	0.000	0.000	0.000	0.000
68	A	334	ARG	1	0.803	0.880	39.254	0.014	0.014	0.000	0.000	0.000	0.000
69	A	335	PRO	0	0.029	0.029	34.670	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	336	THR	0	-0.013	-0.022	36.953	0.004	0.004	0.000	0.000	0.000	0.000
71	A	337	VAL	0	-0.007	-0.014	32.715	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	338	ALA	0	0.005	0.017	35.148	0.004	0.004	0.000	0.000	0.000	0.000
73	A	339	LEU	0	-0.007	0.000	31.979	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	340	LEU	0	-0.018	-0.004	33.854	0.004	0.004	0.000	0.000	0.000	0.000
75	A	341	CYS	0	-0.034	0.002	33.857	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	342	GLY	0	0.059	0.023	34.838	0.002	0.002	0.000	0.000	0.000	0.000
77	A	343	PRO	0	-0.049	-0.015	36.609	0.002	0.002	0.000	0.000	0.000	0.000
78	A	344	HIS	0	-0.048	-0.037	32.735	0.005	0.005	0.000	0.000	0.000	0.000
79	A	345	VAL	0	0.041	0.004	30.605	0.000	0.000	0.000	0.000	0.000	0.000
80	A	346	LYS	1	0.856	0.924	25.517	0.089	0.089	0.000	0.000	0.000	0.000
81	A	347	GLY	0	0.041	0.024	30.577	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	348	ALA	0	-0.004	-0.002	33.462	0.001	0.001	0.000	0.000	0.000	0.000
83	A	349	GLN	0	-0.044	-0.041	26.467	0.009	0.009	0.000	0.000	0.000	0.000
84	A	350	GLY	0	0.080	0.027	30.204	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	351	ILE	0	-0.054	-0.027	31.522	0.002	0.002	0.000	0.000	0.000	0.000
86	A	352	SER	0	-0.003	0.001	30.923	0.003	0.003	0.000	0.000	0.000	0.000
87	A	353	CYS	0	-0.074	-0.024	28.508	0.000	0.000	0.000	0.000	0.000	0.000
88	A	354	GLY	0	0.045	0.005	30.723	0.001	0.001	0.000	0.000	0.000	0.000
89	A	355	ARG	1	0.783	0.833	33.899	0.007	0.007	0.000	0.000	0.000	0.000
90	A	356	HIS	0	-0.005	-0.016	31.339	0.002	0.002	0.000	0.000	0.000	0.000
91	A	357	LEU	0	0.003	0.002	30.238	0.001	0.001	0.000	0.000	0.000	0.000
92	A	358	ALA	0	-0.017	0.004	33.470	0.002	0.002	0.000	0.000	0.000	0.000
93	A	359	ASN	0	-0.035	-0.026	35.100	0.002	0.002	0.000	0.000	0.000	0.000
94	A	360	HIS	0	-0.110	-0.058	31.999	0.007	0.007	0.000	0.000	0.000	0.000
95	A	361	ASP	-1	-0.834	-0.893	35.461	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	362	VAL	0	-0.014	0.005	33.506	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	363	GLN	0	-0.007	-0.019	36.986	0.004	0.004	0.000	0.000	0.000	0.000
98	A	364	VAL	0	-0.024	-0.006	35.539	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	365	ILE	0	-0.005	0.003	38.147	0.003	0.003	0.000	0.000	0.000	0.000
100	A	366	LEU	0	-0.024	-0.012	36.530	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	367	PHE	0	0.008	-0.002	38.376	0.003	0.003	0.000	0.000	0.000	0.000
102	A	368	LEU	0	-0.006	-0.004	38.145	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	369	PRO	0	-0.016	0.017	39.880	0.003	0.003	0.000	0.000	0.000	0.000
104	A	370	ASN	0	0.039	0.004	42.925	0.001	0.001	0.000	0.000	0.000	0.000
105	A	371	PHE	0	-0.035	-0.017	41.700	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	372	VAL	0	0.055	0.015	45.795	0.002	0.002	0.000	0.000	0.000	0.000
107	A	373	LYS	1	0.895	0.956	43.534	0.021	0.021	0.000	0.000	0.000	0.000
108	A	374	MET	0	0.035	0.019	43.389	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	375	LEU	0	0.033	0.027	36.398	0.001	0.001	0.000	0.000	0.000	0.000
110	A	376	GLU	-1	-0.873	-0.924	39.254	0.003	0.003	0.000	0.000	0.000	0.000
111	A	377	SER	0	0.039	0.017	35.095	0.000	0.000	0.000	0.000	0.000	0.000
112	A	378	ILE	0	0.021	0.010	36.569	0.000	0.000	0.000	0.000	0.000	0.000
113	A	379	THR	0	-0.030	-0.025	38.634	0.000	0.000	0.000	0.000	0.000	0.000
114	A	380	ASN	0	-0.043	-0.035	38.098	0.001	0.001	0.000	0.000	0.000	0.000
115	A	381	GLU	-1	-0.771	-0.879	34.098	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	382	LEU	0	0.003	0.003	38.024	0.000	0.000	0.000	0.000	0.000	0.000
117	A	383	SER	0	-0.055	-0.004	41.039	0.000	0.000	0.000	0.000	0.000	0.000
118	A	384	LEU	0	0.009	0.003	37.466	0.001	0.001	0.000	0.000	0.000	0.000
119	A	385	PHE	0	0.056	0.020	37.356	0.000	0.000	0.000	0.000	0.000	0.000
120	A	386	SER	0	-0.039	-0.020	40.285	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	387	LYS	1	0.809	0.895	42.845	0.005	0.005	0.000	0.000	0.000	0.000
122	A	388	THR	0	-0.023	0.009	38.837	0.001	0.001	0.000	0.000	0.000	0.000
123	A	389	GLN	0	-0.005	-0.004	40.657	0.001	0.001	0.000	0.000	0.000	0.000
124	A	390	GLY	0	0.008	0.015	40.613	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	391	GLN	0	-0.023	-0.014	41.510	0.002	0.002	0.000	0.000	0.000	0.000
126	A	392	GLN	0	0.007	-0.003	42.046	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	393	VAL	0	-0.054	-0.022	42.174	0.001	0.001	0.000	0.000	0.000	0.000
128	A	394	SER	0	-0.003	-0.011	43.152	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	395	SER	0	-0.022	-0.029	45.020	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	396	LEU	0	0.007	0.000	40.689	0.000	0.000	0.000	0.000	0.000	0.000
131	A	397	LYS	1	0.809	0.885	44.280	0.037	0.037	0.000	0.000	0.000	0.000
132	A	398	ASP	-1	-0.752	-0.842	45.481	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	399	LEU	0	-0.042	-0.004	39.778	0.001	0.001	0.000	0.000	0.000	0.000
134	A	400	PRO	0	0.012	0.003	41.119	0.001	0.001	0.000	0.000	0.000	0.000
135	A	401	THR	0	0.010	-0.003	42.574	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	402	SER	0	-0.020	0.000	42.420	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	403	PRO	0	-0.013	-0.003	37.565	0.000	0.000	0.000	0.000	0.000	0.000
138	A	404	VAL	0	-0.027	-0.003	35.418	0.004	0.004	0.000	0.000	0.000	0.000
139	A	405	ASP	-1	-0.815	-0.908	33.582	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	406	LEU	0	-0.057	-0.033	28.097	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	407	VAL	0	0.012	0.013	31.348	0.007	0.007	0.000	0.000	0.000	0.000
142	A	408	ILE	0	-0.004	-0.005	28.552	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	409	ASN	0	-0.005	-0.006	28.957	0.016	0.016	0.000	0.000	0.000	0.000
144	A	410	CYS	0	0.022	0.008	28.881	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	411	LEU	0	0.053	0.029	31.022	0.008	0.008	0.000	0.000	0.000	0.000
146	A	412	ASP	-1	-0.752	-0.863	31.009	-0.075	-0.075	0.000	0.000	0.000	0.000
147	A	413	CYS	0	-0.034	-0.020	30.574	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	414	PRO	0	0.016	0.014	27.565	0.002	0.002	0.000	0.000	0.000	0.000
149	A	415	GLU	-1	-0.775	-0.844	30.333	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	416	ASN	0	-0.092	-0.053	33.406	0.006	0.006	0.000	0.000	0.000	0.000
151	A	417	VAL	0	0.076	0.037	34.527	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	418	PHE	0	0.042	0.021	35.595	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	419	LEU	0	-0.042	-0.021	35.695	0.003	0.003	0.000	0.000	0.000	0.000
154	A	420	ARG	1	0.912	0.934	30.604	0.093	0.093	0.000	0.000	0.000	0.000
155	A	421	ASP	-1	-0.829	-0.909	37.059	-0.058	-0.058	0.000	0.000	0.000	0.000
156	A	422	GLN	0	-0.040	-0.004	40.549	0.005	0.005	0.000	0.000	0.000	0.000
157	A	423	PRO	0	0.020	0.001	41.838	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	424	TRP	0	0.041	0.006	37.445	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	425	TYR	0	-0.016	-0.014	32.888	0.001	0.001	0.000	0.000	0.000	0.000
160	A	426	LYS	1	0.830	0.902	38.655	0.052	0.052	0.000	0.000	0.000	0.000
161	A	427	ALA	0	-0.004	0.004	40.305	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	428	ALA	0	0.021	0.006	37.952	0.000	0.000	0.000	0.000	0.000	0.000
163	A	429	VAL	0	0.000	0.004	34.786	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	430	ALA	0	-0.019	-0.003	36.848	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	431	TRP	0	-0.004	-0.008	36.529	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	432	ALA	0	0.021	-0.001	34.082	0.000	0.000	0.000	0.000	0.000	0.000
167	A	433	ASN	0	0.000	-0.001	33.972	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	434	GLN	0	-0.062	-0.024	36.244	0.002	0.002	0.000	0.000	0.000	0.000
169	A	435	ASN	0	0.003	-0.010	37.424	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	436	ARG	1	0.867	0.917	35.639	0.063	0.063	0.000	0.000	0.000	0.000
171	A	437	ALA	0	0.022	0.040	34.308	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	438	PRO	0	-0.055	-0.008	28.707	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	439	VAL	0	0.062	0.022	28.252	0.004	0.004	0.000	0.000	0.000	0.000
174	A	440	LEU	0	-0.007	-0.003	23.406	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	441	SER	0	0.034	0.013	25.076	0.019	0.019	0.000	0.000	0.000	0.000
176	A	442	ILE	0	-0.002	-0.004	24.162	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	443	ASP	-1	-0.828	-0.897	23.250	-0.090	-0.090	0.000	0.000	0.000	0.000
178	A	444	PRO	0	0.038	0.028	22.848	0.013	0.013	0.000	0.000	0.000	0.000
179	A	445	PRO	0	-0.031	-0.035	24.273	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	446	VAL	0	-0.018	-0.024	21.881	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	447	HIS	0	-0.021	-0.013	24.322	0.000	0.000	0.000	0.000	0.000	0.000
182	A	448	GLU	-1	-0.869	-0.919	27.480	-0.101	-0.101	0.000	0.000	0.000	0.000
183	A	449	VAL	0	0.063	0.034	24.779	0.004	0.004	0.000	0.000	0.000	0.000
184	A	450	GLU	-1	-0.789	-0.897	24.051	-0.193	-0.193	0.000	0.000	0.000	0.000
185	A	451	GLN	0	-0.087	-0.049	28.127	0.011	0.011	0.000	0.000	0.000	0.000
186	A	452	GLY	0	-0.015	0.008	31.067	0.008	0.008	0.000	0.000	0.000	0.000
187	A	453	ILE	0	-0.031	-0.024	30.074	0.006	0.006	0.000	0.000	0.000	0.000
188	A	454	ASP	-1	-0.844	-0.901	27.877	-0.133	-0.133	0.000	0.000	0.000	0.000
189	A	455	ALA	0	-0.042	-0.006	24.891	0.008	0.008	0.000	0.000	0.000	0.000
190	A	456	LYS	1	0.904	0.965	24.784	0.110	0.110	0.000	0.000	0.000	0.000
191	A	457	TRP	0	-0.013	-0.034	21.107	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	458	SER	0	0.043	0.001	20.864	0.029	0.029	0.000	0.000	0.000	0.000
193	A	459	LEU	0	-0.041	-0.016	18.960	-0.033	-0.033	0.000	0.000	0.000	0.000
194	A	460	ALA	0	0.017	0.021	17.361	0.026	0.026	0.000	0.000	0.000	0.000
195	A	461	LEU	0	0.045	0.011	19.063	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	462	GLY	0	0.027	0.020	17.696	0.005	0.005	0.000	0.000	0.000	0.000
197	A	463	LEU	0	-0.039	-0.038	12.798	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	464	PRO	0	0.005	0.015	12.888	0.040	0.040	0.000	0.000	0.000	0.000
199	A	465	LEU	0	0.073	0.039	16.119	0.004	0.004	0.000	0.000	0.000	0.000
200	A	466	PRO	0	-0.044	-0.021	17.508	-0.040	-0.040	0.000	0.000	0.000	0.000
201	A	467	LEU	0	-0.018	-0.014	18.563	0.018	0.018	0.000	0.000	0.000	0.000
202	A	468	GLY	0	0.033	0.026	18.903	-0.042	-0.042	0.000	0.000	0.000	0.000
203	A	469	GLU	-1	-0.994	-1.012	19.889	-0.240	-0.240	0.000	0.000	0.000	0.000
204	A	470	HIS	0	0.012	0.000	22.126	0.001	0.001	0.000	0.000	0.000	0.000
205	A	471	ALA	0	-0.032	-0.010	21.154	0.010	0.010	0.000	0.000	0.000	0.000
206	A	472	GLY	0	0.055	0.058	22.210	0.000	0.000	0.000	0.000	0.000	0.000
207	A	473	ARG	1	0.843	0.905	18.632	0.187	0.187	0.000	0.000	0.000	0.000
208	A	474	ILE	0	0.035	0.025	15.581	0.023	0.023	0.000	0.000	0.000	0.000
209	A	475	TYR	0	0.025	0.014	15.674	-0.047	-0.047	0.000	0.000	0.000	0.000
210	A	476	LEU	0	-0.056	-0.019	12.989	0.007	0.007	0.000	0.000	0.000	0.000
211	A	477	CYS	0	-0.011	-0.012	16.093	0.009	0.009	0.000	0.000	0.000	0.000
212	A	478	ASP	-1	-0.809	-0.907	17.014	0.070	0.070	0.000	0.000	0.000	0.000
213	A	479	ILE	0	-0.021	-0.028	18.475	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	480	GLY	0	0.059	0.026	20.111	0.005	0.005	0.000	0.000	0.000	0.000
215	A	481	ILE	0	-0.032	-0.011	18.345	0.014	0.014	0.000	0.000	0.000	0.000
216	A	482	PRO	0	0.033	0.011	17.495	0.042	0.042	0.000	0.000	0.000	0.000
217	A	483	GLN	0	-0.025	-0.027	10.525	-0.115	-0.115	0.000	0.000	0.000	0.000
218	A	484	GLN	0	0.039	0.007	15.560	-0.044	-0.044	0.000	0.000	0.000	0.000
219	A	485	VAL	0	0.013	0.024	18.176	-0.031	-0.031	0.000	0.000	0.000	0.000
220	A	486	PHE	0	0.019	-0.009	15.806	-0.037	-0.037	0.000	0.000	0.000	0.000
221	A	487	GLN	0	-0.001	0.001	13.100	-0.077	-0.077	0.000	0.000	0.000	0.000
222	A	488	GLU	-1	-0.769	-0.852	17.422	0.073	0.073	0.000	0.000	0.000	0.000
223	A	489	VAL	0	-0.062	-0.023	19.539	-0.029	-0.029	0.000	0.000	0.000	0.000
224	A	490	GLY	0	0.024	0.017	18.711	-0.038	-0.038	0.000	0.000	0.000	0.000
225	A	491	ILE	0	-0.042	-0.024	14.051	-0.021	-0.021	0.000	0.000	0.000	0.000
226	A	492	ASN	0	0.000	0.001	9.495	0.141	0.141	0.000	0.000	0.000	0.000
227	A	493	TYR	0	0.091	0.028	10.660	0.127	0.127	0.000	0.000	0.000	0.000
228	A	494	HIS	0	0.007	-0.003	7.216	0.757	0.757	0.000	0.000	0.000	0.000
229	A	495	SER	0	0.031	0.012	9.198	-0.351	-0.351	0.000	0.000	0.000	0.000
230	A	496	PRO	0	0.013	0.017	8.006	0.095	0.095	0.000	0.000	0.000	0.000
231	A	497	PHE	0	0.022	0.004	9.041	-0.182	-0.182	0.000	0.000	0.000	0.000
232	A	498	GLY	0	-0.013	0.004	10.366	-0.031	-0.031	0.000	0.000	0.000	0.000
233	A	499	CYS	0	-0.047	-0.025	11.062	0.062	0.062	0.000	0.000	0.000	0.000
234	A	500	LYS	1	0.909	0.964	13.711	0.252	0.252	0.000	0.000	0.000	0.000
235	A	501	PHE	0	0.054	0.013	15.628	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	502	VAL	0	0.009	0.003	17.487	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	503	ILE	0	-0.040	-0.012	10.901	0.001	0.001	0.000	0.000	0.000	0.000
238	A	504	PRO	0	-0.011	0.000	12.822	0.021	0.021	0.000	0.000	0.000	0.000
239	A	505	LEU	0	-0.054	-0.033	10.209	-0.128	-0.128	0.000	0.000	0.000	0.000
240	A	506	HIS	0	-0.009	-0.003	9.608	0.175	0.175	0.000	0.000	0.000	0.000
241	A	507	SER	0	0.024	0.013	10.028	-0.239	-0.239	0.000	0.000	0.000	0.000

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