FMO DATABASE

FMODB ID: 37Q1L

Calculation Name: 3U4T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U4T

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-26

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	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3263872.488185
FMO2-HF: Nuclear repulsion	3159762.847137
FMO2-HF: Total energy	-104109.641048
FMO2-MP2: Total energy	-104418.606593

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:230:VAL)

Summations of interaction energy for fragment #1(A:230:VAL)

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.
-6.239	-2.562	0.747	-1.278	-3.145	0.002

Interaction energy analysis for fragmet #1(A:230:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : -0.005

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	232	PHE	0	0.018	0.017	3.224	-3.424	-1.500	0.021	-0.644	-1.302	0.002
4	A	233	ARG	1	0.948	0.952	2.501	-0.839	0.513	0.727	-0.567	-1.511	0.000
5	A	234	TYR	0	0.037	0.034	4.272	-0.038	0.287	0.000	-0.064	-0.260	0.000
6	A	235	ALA	0	0.050	0.028	6.267	0.170	0.170	0.000	0.000	0.000	0.000
7	A	236	ASP	-1	-0.826	-0.897	7.691	-0.156	-0.156	0.000	0.000	0.000	0.000
8	A	237	PHE	0	-0.017	0.002	8.240	0.034	0.034	0.000	0.000	0.000	0.000
9	A	238	LEU	0	0.052	0.011	9.699	0.059	0.059	0.000	0.000	0.000	0.000
10	A	239	PHE	0	0.012	0.015	11.980	0.037	0.037	0.000	0.000	0.000	0.000
11	A	240	LYS	1	0.846	0.941	12.354	0.155	0.155	0.000	0.000	0.000	0.000
12	A	241	ASN	0	-0.057	-0.061	14.096	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	242	ASN	0	0.002	0.008	15.847	0.013	0.013	0.000	0.000	0.000	0.000
14	A	243	ASN	0	-0.006	0.016	15.208	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	244	TYR	0	0.042	-0.005	16.216	0.017	0.017	0.000	0.000	0.000	0.000
16	A	245	ALA	0	0.054	0.023	17.206	0.020	0.020	0.000	0.000	0.000	0.000
17	A	246	GLU	-1	-0.796	-0.899	14.424	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	247	ALA	0	-0.048	-0.038	12.514	0.026	0.026	0.000	0.000	0.000	0.000
19	A	248	ILE	0	-0.064	-0.040	12.981	0.059	0.059	0.000	0.000	0.000	0.000
20	A	249	GLU	-1	-0.891	-0.926	14.227	0.177	0.177	0.000	0.000	0.000	0.000
21	A	250	VAL	0	-0.055	-0.026	7.876	0.079	0.079	0.000	0.000	0.000	0.000
22	A	251	PHE	0	0.018	-0.015	9.336	0.154	0.154	0.000	0.000	0.000	0.000
23	A	252	ASN	0	0.057	0.030	11.780	0.067	0.067	0.000	0.000	0.000	0.000
24	A	253	LYS	1	0.951	0.992	10.630	-0.445	-0.445	0.000	0.000	0.000	0.000
25	A	254	LEU	0	-0.009	-0.019	6.204	0.069	0.069	0.000	0.000	0.000	0.000
26	A	255	GLU	-1	-0.769	-0.838	10.337	0.291	0.291	0.000	0.000	0.000	0.000
27	A	256	ALA	0	0.002	0.009	13.423	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	257	LYS	1	0.742	0.872	7.118	-1.734	-1.734	0.000	0.000	0.000	0.000
29	A	258	LYS	1	0.905	0.945	12.338	-0.271	-0.271	0.000	0.000	0.000	0.000
30	A	259	TYR	0	0.014	0.015	4.514	-0.126	-0.050	-0.001	-0.003	-0.072	0.000
31	A	260	ASN	0	0.009	0.002	10.081	-0.146	-0.146	0.000	0.000	0.000	0.000
32	A	261	SER	0	-0.019	-0.019	8.849	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	262	PRO	0	0.050	0.031	11.142	0.011	0.011	0.000	0.000	0.000	0.000
34	A	263	TYR	0	-0.018	-0.026	10.390	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	264	ILE	0	0.052	0.032	9.049	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	265	TYR	0	-0.076	-0.063	11.608	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	266	ASN	0	-0.008	-0.016	14.606	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	267	ARG	1	0.808	0.892	10.907	0.050	0.050	0.000	0.000	0.000	0.000
39	A	268	ARG	1	0.738	0.831	14.727	-0.216	-0.216	0.000	0.000	0.000	0.000
40	A	269	ALA	0	-0.002	0.007	16.188	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	270	VAL	0	0.011	0.007	18.299	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	271	CYS	0	-0.060	-0.009	16.414	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	272	TYR	0	0.035	-0.006	19.194	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	273	TYR	0	-0.034	-0.009	21.799	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	274	GLU	-1	-0.832	-0.922	22.056	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	275	LEU	0	-0.101	-0.035	21.108	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	276	ALA	0	-0.031	-0.026	24.939	0.004	0.004	0.000	0.000	0.000	0.000
48	A	277	LYS	1	0.935	0.987	24.534	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	278	TYR	0	0.079	0.001	25.299	0.004	0.004	0.000	0.000	0.000	0.000
50	A	279	ASP	-1	-0.794	-0.871	27.117	0.051	0.051	0.000	0.000	0.000	0.000
51	A	280	LEU	0	-0.020	-0.014	22.756	0.005	0.005	0.000	0.000	0.000	0.000
52	A	281	ALA	0	0.026	0.011	22.124	0.010	0.010	0.000	0.000	0.000	0.000
53	A	282	GLN	0	-0.036	-0.017	23.080	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	283	LYS	1	0.948	0.971	20.064	-0.140	-0.140	0.000	0.000	0.000	0.000
55	A	284	ASP	-1	-0.757	-0.845	18.795	0.154	0.154	0.000	0.000	0.000	0.000
56	A	285	ILE	0	0.005	0.004	19.663	0.009	0.009	0.000	0.000	0.000	0.000
57	A	286	GLU	-1	-0.787	-0.875	21.479	0.063	0.063	0.000	0.000	0.000	0.000
58	A	287	THR	0	-0.059	-0.038	18.397	0.009	0.009	0.000	0.000	0.000	0.000
59	A	288	TYR	0	-0.085	-0.070	15.661	0.011	0.011	0.000	0.000	0.000	0.000
60	A	289	PHE	0	0.015	-0.008	18.709	0.003	0.003	0.000	0.000	0.000	0.000
61	A	290	SER	0	-0.072	-0.006	21.214	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	291	LYS	1	0.908	0.945	16.234	-0.191	-0.191	0.000	0.000	0.000	0.000
63	A	292	VAL	0	-0.071	-0.014	16.816	0.006	0.006	0.000	0.000	0.000	0.000
64	A	293	ASN	0	0.044	0.030	18.069	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	294	ALA	0	0.084	0.034	19.958	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	295	THR	0	-0.011	-0.008	21.674	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	296	LYS	1	0.865	0.910	16.577	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	297	ALA	0	0.014	0.034	19.164	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	298	LYS	1	0.963	0.973	18.082	0.017	0.017	0.000	0.000	0.000	0.000
70	A	299	SER	0	0.036	-0.005	21.413	0.004	0.004	0.000	0.000	0.000	0.000
71	A	300	ALA	0	0.044	0.012	20.596	0.003	0.003	0.000	0.000	0.000	0.000
72	A	301	ASP	-1	-0.786	-0.852	18.789	0.029	0.029	0.000	0.000	0.000	0.000
73	A	302	PHE	0	0.038	0.014	21.688	0.005	0.005	0.000	0.000	0.000	0.000
74	A	303	GLU	-1	-0.759	-0.847	25.144	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	304	TYR	0	-0.036	-0.043	22.503	0.000	0.000	0.000	0.000	0.000	0.000
76	A	305	TYR	0	-0.066	-0.035	24.615	0.003	0.003	0.000	0.000	0.000	0.000
77	A	306	GLY	0	0.069	0.028	25.823	0.002	0.002	0.000	0.000	0.000	0.000
78	A	307	LYS	1	0.821	0.907	26.132	0.003	0.003	0.000	0.000	0.000	0.000
79	A	308	ILE	0	-0.039	-0.023	23.142	0.000	0.000	0.000	0.000	0.000	0.000
80	A	309	LEU	0	-0.009	0.009	27.774	0.001	0.001	0.000	0.000	0.000	0.000
81	A	310	MET	0	-0.038	-0.017	30.717	0.000	0.000	0.000	0.000	0.000	0.000
82	A	311	LYS	1	0.847	0.938	29.813	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	312	LYS	1	0.810	0.899	29.851	-0.043	-0.043	0.000	0.000	0.000	0.000
84	A	313	GLY	0	0.024	0.026	32.988	0.001	0.001	0.000	0.000	0.000	0.000
85	A	314	GLN	0	-0.002	-0.002	32.640	0.001	0.001	0.000	0.000	0.000	0.000
86	A	315	ASP	-1	-0.724	-0.848	34.886	0.017	0.017	0.000	0.000	0.000	0.000
87	A	316	SER	0	0.008	0.001	36.527	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	317	LEU	0	0.040	0.025	31.881	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	318	ALA	0	0.034	0.004	31.701	0.000	0.000	0.000	0.000	0.000	0.000
90	A	319	ILE	0	-0.012	-0.006	32.536	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	320	GLN	0	-0.009	-0.002	33.867	0.000	0.000	0.000	0.000	0.000	0.000
92	A	321	GLN	0	-0.020	0.001	28.610	0.000	0.000	0.000	0.000	0.000	0.000
93	A	322	TYR	0	-0.019	-0.027	29.685	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	323	GLN	0	-0.041	-0.031	31.602	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	324	ALA	0	0.047	0.014	29.511	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	325	ALA	0	-0.030	-0.019	27.582	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	326	VAL	0	-0.023	0.009	28.538	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	327	ASP	-1	-0.831	-0.907	31.218	0.007	0.007	0.000	0.000	0.000	0.000
99	A	328	ARG	1	0.757	0.896	23.150	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	329	ASP	-1	-0.862	-0.934	26.201	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	330	THR	0	0.042	0.020	28.370	0.000	0.000	0.000	0.000	0.000	0.000
102	A	331	THR	0	-0.100	-0.056	28.939	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	332	ARG	1	0.759	0.843	25.680	0.013	0.013	0.000	0.000	0.000	0.000
104	A	333	LEU	0	-0.001	-0.020	30.621	0.003	0.003	0.000	0.000	0.000	0.000
105	A	334	ASP	-1	-0.746	-0.836	30.189	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	335	MET	0	-0.036	-0.009	29.343	0.001	0.001	0.000	0.000	0.000	0.000
107	A	336	TYR	0	0.002	-0.009	32.954	0.003	0.003	0.000	0.000	0.000	0.000
108	A	337	GLY	0	0.064	0.042	35.993	0.001	0.001	0.000	0.000	0.000	0.000
109	A	338	GLN	0	-0.091	-0.030	31.859	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	339	ILE	0	-0.008	-0.005	35.241	0.002	0.002	0.000	0.000	0.000	0.000
111	A	340	GLY	0	0.013	0.008	37.569	0.001	0.001	0.000	0.000	0.000	0.000
112	A	341	SER	0	0.023	-0.017	37.896	0.000	0.000	0.000	0.000	0.000	0.000
113	A	342	TYR	0	-0.107	-0.081	37.725	0.000	0.000	0.000	0.000	0.000	0.000
114	A	343	PHE	0	0.051	0.001	39.677	0.001	0.001	0.000	0.000	0.000	0.000
115	A	344	TYR	0	-0.036	-0.006	42.759	0.000	0.000	0.000	0.000	0.000	0.000
116	A	345	ASN	0	-0.034	-0.023	39.827	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	346	LYS	1	0.826	0.923	40.809	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	347	GLY	0	0.017	0.024	45.354	0.001	0.001	0.000	0.000	0.000	0.000
119	A	348	ASN	0	-0.033	-0.009	46.562	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	349	PHE	0	0.071	0.010	46.907	0.000	0.000	0.000	0.000	0.000	0.000
121	A	350	PRO	0	0.053	0.036	48.028	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	351	LEU	0	-0.029	-0.001	43.940	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	352	ALA	0	-0.004	-0.004	43.402	0.000	0.000	0.000	0.000	0.000	0.000
124	A	353	ILE	0	0.007	0.000	43.655	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	354	GLN	0	0.020	0.022	44.607	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	355	TYR	0	-0.001	-0.027	38.590	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	356	MET	0	-0.028	0.010	40.669	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	357	GLU	-1	-0.795	-0.881	41.637	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	358	LYS	1	0.832	0.943	39.937	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	359	GLN	0	-0.021	-0.014	37.129	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	360	ILE	0	-0.032	0.000	39.286	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	361	ARG	1	0.878	0.935	38.655	0.011	0.011	0.000	0.000	0.000	0.000
133	A	362	PRO	0	-0.008	-0.004	42.091	0.000	0.000	0.000	0.000	0.000	0.000
134	A	363	THR	0	-0.004	-0.014	38.677	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	364	THR	0	-0.013	-0.009	38.817	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	365	THR	0	0.052	0.024	36.736	0.000	0.000	0.000	0.000	0.000	0.000
137	A	366	ASP	-1	-0.833	-0.917	35.520	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	367	PRO	0	0.012	-0.004	37.502	0.002	0.002	0.000	0.000	0.000	0.000
139	A	368	LYS	1	0.869	0.918	34.548	0.015	0.015	0.000	0.000	0.000	0.000
140	A	369	VAL	0	0.001	0.013	37.285	0.002	0.002	0.000	0.000	0.000	0.000
141	A	370	PHE	0	0.027	-0.003	39.795	0.002	0.002	0.000	0.000	0.000	0.000
142	A	371	TYR	0	-0.022	-0.007	41.389	0.001	0.001	0.000	0.000	0.000	0.000
143	A	372	GLU	-1	-0.818	-0.908	38.388	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	373	LEU	0	0.009	0.015	42.703	0.001	0.001	0.000	0.000	0.000	0.000
145	A	374	GLY	0	0.022	0.004	44.821	0.001	0.001	0.000	0.000	0.000	0.000
146	A	375	GLN	0	0.016	0.013	44.615	0.002	0.002	0.000	0.000	0.000	0.000
147	A	376	ALA	0	0.013	0.005	45.608	0.001	0.001	0.000	0.000	0.000	0.000
148	A	377	TYR	0	-0.051	-0.068	47.636	0.000	0.000	0.000	0.000	0.000	0.000
149	A	378	TYR	0	-0.014	-0.002	50.589	0.001	0.001	0.000	0.000	0.000	0.000
150	A	379	TYR	0	-0.009	0.002	48.524	0.000	0.000	0.000	0.000	0.000	0.000
151	A	380	ASN	0	-0.110	-0.059	51.352	0.002	0.002	0.000	0.000	0.000	0.000
152	A	381	LYS	1	0.908	0.941	53.244	0.000	0.000	0.000	0.000	0.000	0.000
153	A	382	GLU	-1	-0.786	-0.855	52.842	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	383	TYR	0	0.025	-0.006	54.398	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	384	VAL	0	0.071	0.045	55.427	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	385	LYS	1	0.833	0.898	51.588	0.003	0.003	0.000	0.000	0.000	0.000
157	A	386	ALA	0	-0.004	0.003	50.786	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	387	ASP	-1	-0.718	-0.823	50.900	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	388	SER	0	-0.012	-0.001	52.103	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	389	SER	0	-0.008	-0.007	46.551	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	390	PHE	0	-0.018	-0.019	46.992	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	391	VAL	0	-0.042	-0.023	48.702	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	392	LYS	1	0.874	0.923	45.804	0.014	0.014	0.000	0.000	0.000	0.000
164	A	393	VAL	0	-0.043	-0.010	43.360	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	394	LEU	0	-0.043	-0.023	44.840	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	395	GLU	-1	-0.855	-0.901	46.984	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	396	LEU	0	-0.050	-0.011	41.384	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	397	LYS	1	0.878	0.939	37.256	0.026	0.026	0.000	0.000	0.000	0.000
169	A	398	PRO	0	0.067	0.025	43.576	0.001	0.001	0.000	0.000	0.000	0.000
170	A	399	ASN	0	0.016	0.011	46.621	0.000	0.000	0.000	0.000	0.000	0.000
171	A	400	ILE	0	-0.011	0.027	41.890	0.000	0.000	0.000	0.000	0.000	0.000
172	A	401	TYR	0	0.050	0.000	43.979	0.000	0.000	0.000	0.000	0.000	0.000
173	A	402	ILE	0	0.003	0.009	43.099	0.001	0.001	0.000	0.000	0.000	0.000
174	A	403	GLY	0	0.029	0.010	46.691	0.001	0.001	0.000	0.000	0.000	0.000
175	A	404	TYR	0	-0.015	-0.028	48.241	0.001	0.001	0.000	0.000	0.000	0.000
176	A	405	LEU	0	-0.012	0.006	48.389	0.001	0.001	0.000	0.000	0.000	0.000
177	A	406	TRP	0	0.005	-0.010	46.825	0.001	0.001	0.000	0.000	0.000	0.000
178	A	407	ARG	1	0.853	0.914	50.991	0.011	0.011	0.000	0.000	0.000	0.000
179	A	408	ALA	0	-0.004	0.004	53.410	0.001	0.001	0.000	0.000	0.000	0.000
180	A	409	ARG	1	0.833	0.880	49.397	0.008	0.008	0.000	0.000	0.000	0.000
181	A	410	ALA	0	-0.032	-0.023	53.500	0.001	0.001	0.000	0.000	0.000	0.000
182	A	411	ASN	0	-0.050	-0.056	55.440	0.001	0.001	0.000	0.000	0.000	0.000
183	A	412	ALA	0	0.007	0.001	58.382	0.000	0.000	0.000	0.000	0.000	0.000
184	A	413	ALA	0	-0.040	-0.010	57.687	0.000	0.000	0.000	0.000	0.000	0.000
185	A	414	GLN	0	-0.040	-0.022	58.747	0.000	0.000	0.000	0.000	0.000	0.000
186	A	415	ASP	-1	-0.787	-0.895	61.892	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	416	PRO	0	0.027	0.024	63.919	0.000	0.000	0.000	0.000	0.000	0.000
188	A	417	ASP	-1	-0.883	-0.940	64.863	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	418	THR	0	-0.110	-0.062	65.474	0.000	0.000	0.000	0.000	0.000	0.000
190	A	419	LYS	1	0.864	0.935	67.084	0.003	0.003	0.000	0.000	0.000	0.000
191	A	420	GLN	0	-0.042	-0.036	66.986	0.000	0.000	0.000	0.000	0.000	0.000
192	A	421	GLY	0	0.000	0.015	65.371	0.000	0.000	0.000	0.000	0.000	0.000
193	A	422	LEU	0	-0.021	-0.005	61.983	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	423	ALA	0	-0.004	-0.004	59.044	0.000	0.000	0.000	0.000	0.000	0.000
195	A	424	LYS	1	0.782	0.888	59.509	0.008	0.008	0.000	0.000	0.000	0.000
196	A	425	PRO	0	0.045	0.021	59.982	0.000	0.000	0.000	0.000	0.000	0.000
197	A	426	TYR	0	-0.022	-0.005	55.335	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	427	TYR	0	0.028	-0.020	55.016	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	428	GLU	-1	-0.815	-0.887	57.048	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	429	LYS	1	0.837	0.892	54.190	0.013	0.013	0.000	0.000	0.000	0.000
201	A	430	LEU	0	-0.052	-0.016	50.716	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	431	ILE	0	0.028	0.002	52.935	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	432	GLU	-1	-0.852	-0.880	55.035	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	433	VAL	0	-0.059	-0.039	49.763	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	434	CYS	0	-0.031	-0.010	48.977	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	435	ALA	0	0.006	-0.006	51.422	0.000	0.000	0.000	0.000	0.000	0.000
207	A	436	PRO	0	0.007	0.001	50.720	0.000	0.000	0.000	0.000	0.000	0.000
208	A	437	GLY	0	-0.025	0.011	48.461	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	438	GLY	0	0.025	0.000	49.288	0.000	0.000	0.000	0.000	0.000	0.000
210	A	439	ALA	0	0.020	-0.007	50.033	0.000	0.000	0.000	0.000	0.000	0.000
211	A	440	LYS	1	0.887	0.957	41.012	0.020	0.020	0.000	0.000	0.000	0.000
212	A	441	TYR	0	0.011	-0.002	44.463	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	442	LYS	1	0.868	0.936	49.091	0.009	0.009	0.000	0.000	0.000	0.000
214	A	443	ASP	-1	-0.810	-0.910	49.697	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	444	GLU	-1	-0.815	-0.906	47.173	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	445	LEU	0	-0.013	-0.004	51.827	0.000	0.000	0.000	0.000	0.000	0.000
217	A	446	ILE	0	0.012	0.017	54.519	0.000	0.000	0.000	0.000	0.000	0.000
218	A	447	GLU	-1	-0.712	-0.792	53.501	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	448	ALA	0	-0.021	-0.020	55.591	0.000	0.000	0.000	0.000	0.000	0.000
220	A	449	ASN	0	-0.034	-0.045	57.437	0.000	0.000	0.000	0.000	0.000	0.000
221	A	450	GLU	-1	-0.825	-0.896	59.646	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	451	TYR	0	0.010	0.015	60.150	0.000	0.000	0.000	0.000	0.000	0.000
223	A	452	ILE	0	-0.022	-0.008	61.292	0.000	0.000	0.000	0.000	0.000	0.000
224	A	453	ALA	0	0.045	0.016	63.753	0.000	0.000	0.000	0.000	0.000	0.000
225	A	454	TYR	0	-0.032	-0.017	62.710	0.000	0.000	0.000	0.000	0.000	0.000
226	A	455	TYR	0	0.010	0.007	65.660	0.000	0.000	0.000	0.000	0.000	0.000
227	A	456	TYR	0	0.015	-0.016	66.237	0.000	0.000	0.000	0.000	0.000	0.000
228	A	457	THR	0	-0.025	-0.001	69.579	0.000	0.000	0.000	0.000	0.000	0.000
229	A	458	ILE	0	-0.016	0.001	68.676	0.000	0.000	0.000	0.000	0.000	0.000
230	A	459	ASN	0	-0.112	-0.070	70.434	0.000	0.000	0.000	0.000	0.000	0.000
231	A	460	ARG	1	0.915	0.957	73.573	0.004	0.004	0.000	0.000	0.000	0.000
232	A	461	ASP	-1	-0.800	-0.882	72.116	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	462	LYS	1	0.885	0.919	72.245	0.005	0.005	0.000	0.000	0.000	0.000
234	A	463	VAL	0	0.005	0.005	72.259	0.000	0.000	0.000	0.000	0.000	0.000
235	A	464	LYS	1	0.867	0.916	68.556	0.007	0.007	0.000	0.000	0.000	0.000
236	A	465	ALA	0	0.013	0.010	67.895	0.000	0.000	0.000	0.000	0.000	0.000
237	A	466	ASP	-1	-0.778	-0.891	67.675	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	467	ALA	0	-0.042	-0.020	66.733	0.000	0.000	0.000	0.000	0.000	0.000
239	A	468	ALA	0	0.008	0.016	63.607	0.000	0.000	0.000	0.000	0.000	0.000
240	A	469	TRP	0	0.027	0.003	63.059	0.000	0.000	0.000	0.000	0.000	0.000
241	A	470	LYS	1	0.915	0.957	64.207	0.007	0.007	0.000	0.000	0.000	0.000
242	A	471	ASN	0	-0.046	-0.029	60.008	0.000	0.000	0.000	0.000	0.000	0.000
243	A	472	ILE	0	0.015	0.014	59.138	0.000	0.000	0.000	0.000	0.000	0.000
244	A	473	LEU	0	0.020	0.014	59.208	0.000	0.000	0.000	0.000	0.000	0.000
245	A	474	ALA	0	-0.063	-0.031	60.073	0.000	0.000	0.000	0.000	0.000	0.000
246	A	475	LEU	0	-0.067	-0.028	53.978	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	476	ASP	-1	-0.834	-0.925	55.701	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	477	PRO	0	-0.007	0.001	57.956	0.000	0.000	0.000	0.000	0.000	0.000
249	A	478	THR	0	-0.078	-0.041	59.051	0.001	0.001	0.000	0.000	0.000	0.000
250	A	479	ASN	0	-0.011	0.007	58.573	0.001	0.001	0.000	0.000	0.000	0.000
251	A	480	LYS	1	0.957	0.962	61.270	0.002	0.002	0.000	0.000	0.000	0.000
252	A	481	LYN	0	0.010	0.011	60.199	0.000	0.000	0.000	0.000	0.000	0.000
253	A	482	ALA	0	0.046	0.014	63.201	0.000	0.000	0.000	0.000	0.000	0.000
254	A	483	ILE	0	-0.057	-0.020	64.729	0.000	0.000	0.000	0.000	0.000	0.000
255	A	484	ASP	-1	-0.844	-0.946	67.275	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	485	GLY	0	0.004	0.030	68.266	0.000	0.000	0.000	0.000	0.000	0.000
257	A	486	LEU	0	-0.091	-0.045	67.476	0.000	0.000	0.000	0.000	0.000	0.000
258	A	487	LYS	1	0.805	0.925	70.417	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:230:VAL)