FMO DATABASE

FMODB ID: J2359

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3261452.920299
FMO2-HF: Nuclear repulsion	3157345.032297
FMO2-HF: Total energy	-104107.888002
FMO2-MP2: Total energy	-104416.832391

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.
-7.888	-4.701	1.415	-1.222	-3.377	0.005

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 : 0.020 / q_NPA : -0.001

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	-0.006	0.003	3.334	-3.699	-2.061	0.044	-0.363	-1.318	0.004
4	A	233	ARG	1	0.936	0.944	2.368	-1.896	-0.732	1.372	-0.792	-1.744	0.001
5	A	234	TYR	0	0.039	0.044	4.320	-0.383	-0.081	0.000	-0.065	-0.236	0.000
6	A	235	ALA	0	0.055	0.018	6.274	0.075	0.075	0.000	0.000	0.000	0.000
7	A	236	ASP	-1	-0.925	-0.975	7.592	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	237	PHE	0	-0.004	0.014	8.241	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	238	LEU	0	0.044	0.013	9.667	0.028	0.028	0.000	0.000	0.000	0.000
10	A	239	PHE	0	-0.002	0.004	12.011	0.018	0.018	0.000	0.000	0.000	0.000
11	A	240	LYS	1	0.856	0.943	12.096	0.040	0.040	0.000	0.000	0.000	0.000
12	A	241	ASN	0	-0.062	-0.052	14.124	-0.031	-0.031	0.000	0.000	0.000	0.000
13	A	242	ASN	0	0.004	0.002	15.858	0.002	0.002	0.000	0.000	0.000	0.000
14	A	243	ASN	0	-0.014	0.027	15.164	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	244	TYR	0	0.092	0.006	16.216	0.023	0.023	0.000	0.000	0.000	0.000
16	A	245	ALA	0	0.052	0.015	17.206	0.029	0.029	0.000	0.000	0.000	0.000
17	A	246	GLU	-1	-0.806	-0.906	14.130	0.032	0.032	0.000	0.000	0.000	0.000
18	A	247	ALA	0	-0.047	-0.040	12.512	0.037	0.037	0.000	0.000	0.000	0.000
19	A	248	ILE	0	-0.027	-0.027	13.082	0.094	0.094	0.000	0.000	0.000	0.000
20	A	249	GLU	-1	-0.916	-0.918	13.730	0.212	0.212	0.000	0.000	0.000	0.000
21	A	250	VAL	0	-0.031	-0.007	7.882	0.071	0.071	0.000	0.000	0.000	0.000
22	A	251	PHE	0	0.020	-0.017	9.644	0.209	0.209	0.000	0.000	0.000	0.000
23	A	252	ASN	0	-0.039	-0.043	12.152	0.058	0.058	0.000	0.000	0.000	0.000
24	A	253	LYS	1	0.965	1.002	10.319	-0.408	-0.408	0.000	0.000	0.000	0.000
25	A	254	LEU	0	-0.015	-0.022	6.770	0.073	0.073	0.000	0.000	0.000	0.000
26	A	255	GLU	-1	-0.795	-0.886	10.663	0.386	0.386	0.000	0.000	0.000	0.000
27	A	256	ALA	0	0.002	0.012	13.765	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	257	LYS	1	0.838	0.928	7.143	-1.482	-1.482	0.000	0.000	0.000	0.000
29	A	258	LYS	1	0.896	0.940	12.363	-0.313	-0.313	0.000	0.000	0.000	0.000
30	A	259	TYR	0	0.012	0.015	4.692	0.249	0.332	-0.001	-0.002	-0.079	0.000
31	A	260	ASN	0	0.014	0.008	10.335	-0.155	-0.155	0.000	0.000	0.000	0.000
32	A	261	SER	0	-0.035	-0.031	9.061	-0.061	-0.061	0.000	0.000	0.000	0.000
33	A	262	PRO	0	0.063	0.029	11.311	0.009	0.009	0.000	0.000	0.000	0.000
34	A	263	TYR	0	-0.022	-0.019	10.533	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	264	ILE	0	0.054	0.038	9.351	0.005	0.005	0.000	0.000	0.000	0.000
36	A	265	TYR	0	-0.053	-0.020	11.885	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	266	ASN	0	0.007	0.000	14.776	0.007	0.007	0.000	0.000	0.000	0.000
38	A	267	ARG	1	0.877	0.942	11.345	-0.253	-0.253	0.000	0.000	0.000	0.000
39	A	268	ARG	1	0.788	0.894	15.122	-0.347	-0.347	0.000	0.000	0.000	0.000
40	A	269	ALA	0	0.009	0.007	16.498	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	270	VAL	0	0.008	0.007	18.527	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	271	CYS	0	-0.062	-0.004	16.589	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	272	TYR	0	0.014	-0.008	19.452	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	273	TYR	0	-0.030	-0.017	22.119	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	274	GLU	-1	-0.913	-0.960	21.774	0.039	0.039	0.000	0.000	0.000	0.000
46	A	275	LEU	0	-0.101	-0.034	21.370	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	276	ALA	0	-0.015	-0.015	25.020	0.000	0.000	0.000	0.000	0.000	0.000
48	A	277	LYS	1	0.936	0.986	24.751	-0.081	-0.081	0.000	0.000	0.000	0.000
49	A	278	TYR	0	0.070	-0.007	25.623	0.008	0.008	0.000	0.000	0.000	0.000
50	A	279	ASP	-1	-0.817	-0.889	27.428	0.090	0.090	0.000	0.000	0.000	0.000
51	A	280	LEU	0	-0.042	-0.022	23.026	0.006	0.006	0.000	0.000	0.000	0.000
52	A	281	ALA	0	0.029	0.011	22.435	0.016	0.016	0.000	0.000	0.000	0.000
53	A	282	GLN	0	0.001	0.016	23.369	0.005	0.005	0.000	0.000	0.000	0.000
54	A	283	LYS	1	1.022	1.007	22.693	-0.168	-0.168	0.000	0.000	0.000	0.000
55	A	284	ASP	-1	-0.765	-0.878	19.030	0.253	0.253	0.000	0.000	0.000	0.000
56	A	285	ILE	0	-0.008	-0.010	19.934	0.019	0.019	0.000	0.000	0.000	0.000
57	A	286	GLU	-1	-0.873	-0.942	21.734	0.117	0.117	0.000	0.000	0.000	0.000
58	A	287	THR	0	-0.051	-0.016	18.336	0.006	0.006	0.000	0.000	0.000	0.000
59	A	288	TYR	0	-0.087	-0.056	15.869	0.019	0.019	0.000	0.000	0.000	0.000
60	A	289	PHE	0	0.019	-0.007	18.931	0.007	0.007	0.000	0.000	0.000	0.000
61	A	290	SER	0	-0.071	-0.006	21.429	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	291	LYS	1	0.925	0.949	16.504	-0.293	-0.293	0.000	0.000	0.000	0.000
63	A	292	VAL	0	-0.067	-0.012	17.156	0.012	0.012	0.000	0.000	0.000	0.000
64	A	293	ASN	0	0.039	0.034	18.145	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	294	ALA	0	0.095	0.036	20.011	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	295	THR	0	-0.021	-0.022	21.831	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	296	LYS	1	0.860	0.916	16.112	-0.158	-0.158	0.000	0.000	0.000	0.000
68	A	297	ALA	0	0.005	0.023	19.188	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	298	LYS	1	0.961	0.962	18.115	-0.081	-0.081	0.000	0.000	0.000	0.000
70	A	299	SER	0	0.030	0.013	21.473	0.003	0.003	0.000	0.000	0.000	0.000
71	A	300	ALA	0	0.049	0.009	20.692	0.000	0.000	0.000	0.000	0.000	0.000
72	A	301	ASP	-1	-0.792	-0.876	19.007	0.139	0.139	0.000	0.000	0.000	0.000
73	A	302	PHE	0	0.023	0.011	21.839	0.004	0.004	0.000	0.000	0.000	0.000
74	A	303	GLU	-1	-0.824	-0.912	25.158	0.046	0.046	0.000	0.000	0.000	0.000
75	A	304	TYR	0	0.002	-0.019	22.493	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	305	TYR	0	-0.052	-0.007	24.818	0.001	0.001	0.000	0.000	0.000	0.000
77	A	306	GLY	0	0.075	0.027	26.038	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	307	LYS	1	0.885	0.955	26.479	-0.050	-0.050	0.000	0.000	0.000	0.000
79	A	308	ILE	0	-0.032	-0.019	23.429	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	309	LEU	0	-0.019	0.001	28.033	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	310	MET	0	-0.047	-0.018	30.971	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	311	LYS	1	0.865	0.948	30.129	-0.053	-0.053	0.000	0.000	0.000	0.000
83	A	312	LYS	1	0.821	0.912	30.197	-0.077	-0.077	0.000	0.000	0.000	0.000
84	A	313	GLY	0	0.028	0.025	33.278	0.000	0.000	0.000	0.000	0.000	0.000
85	A	314	GLN	0	-0.011	-0.006	33.181	0.002	0.002	0.000	0.000	0.000	0.000
86	A	315	ASP	-1	-0.762	-0.875	35.123	0.047	0.047	0.000	0.000	0.000	0.000
87	A	316	SER	0	0.007	-0.002	36.741	0.000	0.000	0.000	0.000	0.000	0.000
88	A	317	LEU	0	0.050	0.028	32.318	0.000	0.000	0.000	0.000	0.000	0.000
89	A	318	ALA	0	0.020	-0.005	31.918	0.002	0.002	0.000	0.000	0.000	0.000
90	A	319	ILE	0	-0.012	-0.004	32.723	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	320	GLN	0	-0.015	-0.008	33.989	0.000	0.000	0.000	0.000	0.000	0.000
92	A	321	GLN	0	-0.003	0.012	28.744	0.004	0.004	0.000	0.000	0.000	0.000
93	A	322	TYR	0	-0.010	-0.017	29.830	0.001	0.001	0.000	0.000	0.000	0.000
94	A	323	GLN	0	-0.021	-0.006	31.750	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	324	ALA	0	0.032	0.000	29.577	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	325	ALA	0	-0.020	-0.017	27.610	0.001	0.001	0.000	0.000	0.000	0.000
97	A	326	VAL	0	-0.014	0.003	28.608	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	327	ASP	-1	-0.874	-0.935	31.289	0.041	0.041	0.000	0.000	0.000	0.000
99	A	328	ARG	1	0.791	0.916	23.680	-0.075	-0.075	0.000	0.000	0.000	0.000
100	A	329	ASP	-1	-0.905	-0.968	26.187	0.032	0.032	0.000	0.000	0.000	0.000
101	A	330	THR	0	0.012	0.006	28.389	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	331	THR	0	-0.057	-0.013	28.946	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	332	ARG	1	0.806	0.914	25.700	-0.041	-0.041	0.000	0.000	0.000	0.000
104	A	333	LEU	0	0.000	-0.021	30.677	0.002	0.002	0.000	0.000	0.000	0.000
105	A	334	ASP	-1	-0.784	-0.886	30.135	0.027	0.027	0.000	0.000	0.000	0.000
106	A	335	MET	0	-0.049	-0.013	29.483	0.001	0.001	0.000	0.000	0.000	0.000
107	A	336	TYR	0	-0.002	-0.015	33.059	0.002	0.002	0.000	0.000	0.000	0.000
108	A	337	GLY	0	0.090	0.048	36.099	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	338	GLN	0	-0.089	-0.037	32.006	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	339	ILE	0	-0.026	-0.013	35.397	0.001	0.001	0.000	0.000	0.000	0.000
111	A	340	GLY	0	0.022	0.011	37.728	0.000	0.000	0.000	0.000	0.000	0.000
112	A	341	SER	0	0.043	0.001	38.047	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	342	TYR	0	-0.111	-0.076	38.018	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	343	PHE	0	0.040	-0.006	39.873	0.000	0.000	0.000	0.000	0.000	0.000
115	A	344	TYR	0	-0.012	0.014	42.945	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	345	ASN	0	-0.030	-0.022	39.938	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	346	LYS	1	0.871	0.947	41.736	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	347	GLY	0	0.024	0.027	45.573	0.000	0.000	0.000	0.000	0.000	0.000
119	A	348	ASN	0	-0.031	-0.007	46.732	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	349	PHE	0	0.068	0.008	47.080	0.001	0.001	0.000	0.000	0.000	0.000
121	A	350	PRO	0	0.050	0.034	48.178	0.000	0.000	0.000	0.000	0.000	0.000
122	A	351	LEU	0	-0.021	0.003	44.114	0.000	0.000	0.000	0.000	0.000	0.000
123	A	352	ALA	0	-0.008	-0.008	43.556	0.000	0.000	0.000	0.000	0.000	0.000
124	A	353	ILE	0	0.026	0.005	43.790	0.000	0.000	0.000	0.000	0.000	0.000
125	A	354	GLN	0	-0.003	0.008	44.657	0.000	0.000	0.000	0.000	0.000	0.000
126	A	355	TYR	0	-0.028	-0.035	38.931	0.000	0.000	0.000	0.000	0.000	0.000
127	A	356	MET	0	-0.005	0.017	40.772	0.000	0.000	0.000	0.000	0.000	0.000
128	A	357	GLU	-1	-0.829	-0.906	41.652	0.013	0.013	0.000	0.000	0.000	0.000
129	A	358	LYS	1	0.851	0.956	39.889	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	359	GLN	0	-0.012	-0.018	36.974	0.001	0.001	0.000	0.000	0.000	0.000
131	A	360	ILE	0	-0.041	0.000	39.342	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	361	ARG	1	0.899	0.948	38.891	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	362	PRO	0	-0.011	-0.008	42.140	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	363	THR	0	-0.022	-0.012	38.687	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	364	THR	0	0.023	-0.002	38.830	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	365	THR	0	0.039	0.020	36.731	0.000	0.000	0.000	0.000	0.000	0.000
137	A	366	ASP	-1	-0.858	-0.927	35.063	0.004	0.004	0.000	0.000	0.000	0.000
138	A	367	PRO	0	0.010	-0.006	37.540	0.001	0.001	0.000	0.000	0.000	0.000
139	A	368	LYS	1	0.977	0.998	34.647	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	369	VAL	0	0.015	0.025	37.437	0.001	0.001	0.000	0.000	0.000	0.000
141	A	370	PHE	0	0.026	-0.008	39.842	0.001	0.001	0.000	0.000	0.000	0.000
142	A	371	TYR	0	-0.033	-0.012	41.221	0.000	0.000	0.000	0.000	0.000	0.000
143	A	372	GLU	-1	-0.871	-0.959	38.457	0.016	0.016	0.000	0.000	0.000	0.000
144	A	373	LEU	0	-0.013	0.005	42.752	0.001	0.001	0.000	0.000	0.000	0.000
145	A	374	GLY	0	0.023	0.005	44.873	0.000	0.000	0.000	0.000	0.000	0.000
146	A	375	GLN	0	-0.006	-0.010	43.956	0.001	0.001	0.000	0.000	0.000	0.000
147	A	376	ALA	0	0.012	0.005	45.740	0.000	0.000	0.000	0.000	0.000	0.000
148	A	377	TYR	0	-0.055	-0.055	47.692	0.000	0.000	0.000	0.000	0.000	0.000
149	A	378	TYR	0	-0.013	-0.002	50.646	0.000	0.000	0.000	0.000	0.000	0.000
150	A	379	TYR	0	-0.029	-0.011	48.393	0.000	0.000	0.000	0.000	0.000	0.000
151	A	380	ASN	0	-0.098	-0.046	51.494	0.001	0.001	0.000	0.000	0.000	0.000
152	A	381	LYS	1	0.918	0.941	53.332	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	382	GLU	-1	-0.833	-0.901	53.268	0.011	0.011	0.000	0.000	0.000	0.000
154	A	383	TYR	0	0.029	-0.001	54.449	0.000	0.000	0.000	0.000	0.000	0.000
155	A	384	VAL	0	0.051	0.037	55.474	0.000	0.000	0.000	0.000	0.000	0.000
156	A	385	LYS	1	0.903	0.946	52.139	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	386	ALA	0	0.003	0.007	50.835	0.000	0.000	0.000	0.000	0.000	0.000
158	A	387	ASP	-1	-0.741	-0.862	50.943	0.002	0.002	0.000	0.000	0.000	0.000
159	A	388	SER	0	-0.014	-0.004	52.142	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	389	SER	0	-0.005	-0.002	46.814	0.000	0.000	0.000	0.000	0.000	0.000
161	A	390	PHE	0	-0.015	-0.019	47.142	0.000	0.000	0.000	0.000	0.000	0.000
162	A	391	VAL	0	-0.032	-0.018	48.736	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	392	LYS	1	0.942	0.981	45.809	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	393	VAL	0	-0.038	-0.006	43.425	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	394	LEU	0	-0.049	-0.025	44.868	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	395	GLU	-1	-0.928	-0.964	47.008	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	396	LEU	0	-0.045	-0.014	41.203	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	397	LYS	1	0.875	0.940	37.362	0.006	0.006	0.000	0.000	0.000	0.000
169	A	398	PRO	0	0.072	0.031	43.598	0.001	0.001	0.000	0.000	0.000	0.000
170	A	399	ASN	0	-0.019	-0.028	46.636	0.000	0.000	0.000	0.000	0.000	0.000
171	A	400	ILE	0	-0.007	0.027	41.721	0.000	0.000	0.000	0.000	0.000	0.000
172	A	401	TYR	0	0.107	0.030	43.667	0.001	0.001	0.000	0.000	0.000	0.000
173	A	402	ILE	0	0.026	0.017	43.003	0.001	0.001	0.000	0.000	0.000	0.000
174	A	403	GLY	0	0.010	0.004	46.720	0.001	0.001	0.000	0.000	0.000	0.000
175	A	404	TYR	0	-0.003	0.000	48.271	0.001	0.001	0.000	0.000	0.000	0.000
176	A	405	LEU	0	0.010	0.020	48.642	0.000	0.000	0.000	0.000	0.000	0.000
177	A	406	TRP	0	0.008	-0.006	46.760	0.001	0.001	0.000	0.000	0.000	0.000
178	A	407	ARG	1	0.869	0.944	51.028	0.000	0.000	0.000	0.000	0.000	0.000
179	A	408	ALA	0	-0.002	0.004	53.446	0.000	0.000	0.000	0.000	0.000	0.000
180	A	409	ARG	1	0.826	0.880	49.554	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	410	ALA	0	-0.034	-0.024	53.575	0.001	0.001	0.000	0.000	0.000	0.000
182	A	411	ASN	0	-0.024	-0.036	55.482	0.000	0.000	0.000	0.000	0.000	0.000
183	A	412	ALA	0	0.003	-0.003	58.422	0.000	0.000	0.000	0.000	0.000	0.000
184	A	413	ALA	0	-0.041	-0.008	57.705	0.000	0.000	0.000	0.000	0.000	0.000
185	A	414	GLN	0	-0.058	-0.032	58.812	0.000	0.000	0.000	0.000	0.000	0.000
186	A	415	ASP	-1	-0.804	-0.905	61.937	0.003	0.003	0.000	0.000	0.000	0.000
187	A	416	PRO	0	0.019	0.025	63.960	0.000	0.000	0.000	0.000	0.000	0.000
188	A	417	ASP	-1	-0.917	-0.959	64.908	0.005	0.005	0.000	0.000	0.000	0.000
189	A	418	THR	0	-0.124	-0.068	65.950	0.000	0.000	0.000	0.000	0.000	0.000
190	A	419	LYS	1	0.927	0.963	67.123	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	420	GLN	0	-0.045	-0.039	66.993	0.000	0.000	0.000	0.000	0.000	0.000
192	A	421	GLY	0	0.001	0.014	65.447	0.000	0.000	0.000	0.000	0.000	0.000
193	A	422	LEU	0	-0.011	0.000	61.948	0.000	0.000	0.000	0.000	0.000	0.000
194	A	423	ALA	0	-0.002	-0.005	59.111	0.000	0.000	0.000	0.000	0.000	0.000
195	A	424	LYS	1	0.821	0.917	59.540	0.001	0.001	0.000	0.000	0.000	0.000
196	A	425	PRO	0	0.030	0.022	60.032	0.000	0.000	0.000	0.000	0.000	0.000
197	A	426	TYR	0	-0.020	-0.005	55.370	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	427	TYR	0	0.022	-0.040	54.914	0.000	0.000	0.000	0.000	0.000	0.000
199	A	428	GLU	-1	-0.860	-0.924	57.071	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	429	LYS	1	0.949	0.969	54.070	0.005	0.005	0.000	0.000	0.000	0.000
201	A	430	LEU	0	-0.053	-0.015	50.670	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	431	ILE	0	0.027	0.002	52.953	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	432	GLU	-1	-0.942	-0.957	55.003	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	433	VAL	0	-0.072	-0.044	49.806	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	434	CYS	0	-0.047	-0.015	49.207	0.000	0.000	0.000	0.000	0.000	0.000
206	A	435	ALA	0	0.028	0.001	51.436	0.000	0.000	0.000	0.000	0.000	0.000
207	A	436	PRO	0	-0.025	-0.014	50.893	0.000	0.000	0.000	0.000	0.000	0.000
208	A	437	GLY	0	-0.008	0.025	48.470	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	438	GLY	0	0.022	0.000	49.295	0.000	0.000	0.000	0.000	0.000	0.000
210	A	439	ALA	0	0.020	-0.009	49.983	0.001	0.001	0.000	0.000	0.000	0.000
211	A	440	LYS	1	0.880	0.953	41.150	0.008	0.008	0.000	0.000	0.000	0.000
212	A	441	TYR	0	0.005	-0.004	44.342	0.000	0.000	0.000	0.000	0.000	0.000
213	A	442	LYS	1	0.966	0.994	49.109	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	443	ASP	-1	-0.860	-0.937	49.162	0.004	0.004	0.000	0.000	0.000	0.000
215	A	444	GLU	-1	-0.892	-0.955	47.844	0.001	0.001	0.000	0.000	0.000	0.000
216	A	445	LEU	0	-0.013	-0.009	51.853	0.000	0.000	0.000	0.000	0.000	0.000
217	A	446	ILE	0	0.005	0.016	54.541	0.000	0.000	0.000	0.000	0.000	0.000
218	A	447	GLU	-1	-0.699	-0.773	53.432	0.004	0.004	0.000	0.000	0.000	0.000
219	A	448	ALA	0	-0.026	-0.021	55.721	0.000	0.000	0.000	0.000	0.000	0.000
220	A	449	ASN	0	-0.033	-0.048	57.463	0.000	0.000	0.000	0.000	0.000	0.000
221	A	450	GLU	-1	-0.893	-0.937	59.674	0.003	0.003	0.000	0.000	0.000	0.000
222	A	451	TYR	0	0.015	0.027	60.215	0.000	0.000	0.000	0.000	0.000	0.000
223	A	452	ILE	0	-0.030	-0.010	61.295	0.000	0.000	0.000	0.000	0.000	0.000
224	A	453	ALA	0	0.053	0.017	63.779	0.000	0.000	0.000	0.000	0.000	0.000
225	A	454	TYR	0	0.025	0.025	63.150	0.000	0.000	0.000	0.000	0.000	0.000
226	A	455	TYR	0	0.017	0.010	65.659	0.000	0.000	0.000	0.000	0.000	0.000
227	A	456	TYR	0	0.016	-0.015	66.344	0.000	0.000	0.000	0.000	0.000	0.000
228	A	457	THR	0	-0.022	-0.004	69.555	0.000	0.000	0.000	0.000	0.000	0.000
229	A	458	ILE	0	-0.022	0.002	68.709	0.000	0.000	0.000	0.000	0.000	0.000
230	A	459	ASN	0	-0.120	-0.081	70.416	0.000	0.000	0.000	0.000	0.000	0.000
231	A	460	ARG	1	0.912	0.954	73.603	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	461	ASP	-1	-0.842	-0.922	72.015	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	462	LYS	1	0.956	0.966	72.267	0.000	0.000	0.000	0.000	0.000	0.000
234	A	463	VAL	0	0.013	0.015	72.075	0.000	0.000	0.000	0.000	0.000	0.000
235	A	464	LYS	1	0.913	0.957	68.621	0.002	0.002	0.000	0.000	0.000	0.000
236	A	465	ALA	0	0.003	0.003	67.914	0.000	0.000	0.000	0.000	0.000	0.000
237	A	466	ASP	-1	-0.805	-0.918	67.697	0.000	0.000	0.000	0.000	0.000	0.000
238	A	467	ALA	0	-0.057	-0.026	66.701	0.000	0.000	0.000	0.000	0.000	0.000
239	A	468	ALA	0	-0.002	0.010	63.623	0.000	0.000	0.000	0.000	0.000	0.000
240	A	469	TRP	0	0.037	0.016	63.078	0.000	0.000	0.000	0.000	0.000	0.000
241	A	470	LYS	1	0.916	0.955	64.226	0.002	0.002	0.000	0.000	0.000	0.000
242	A	471	ASN	0	-0.042	-0.028	60.022	0.000	0.000	0.000	0.000	0.000	0.000
243	A	472	ILE	0	0.012	0.014	58.993	0.000	0.000	0.000	0.000	0.000	0.000
244	A	473	LEU	0	0.013	0.015	59.226	0.000	0.000	0.000	0.000	0.000	0.000
245	A	474	ALA	0	-0.063	-0.030	60.002	0.000	0.000	0.000	0.000	0.000	0.000
246	A	475	LEU	0	-0.072	-0.033	53.907	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	476	ASP	-1	-0.896	-0.965	55.716	0.002	0.002	0.000	0.000	0.000	0.000
248	A	477	PRO	0	-0.011	0.000	57.973	0.000	0.000	0.000	0.000	0.000	0.000
249	A	478	THR	0	-0.075	-0.029	59.050	0.000	0.000	0.000	0.000	0.000	0.000
250	A	479	ASN	0	0.037	0.034	58.711	0.001	0.001	0.000	0.000	0.000	0.000
251	A	480	LYS	1	0.992	0.965	61.294	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	481	LYN	0	0.048	0.031	60.756	0.000	0.000	0.000	0.000	0.000	0.000
253	A	482	ALA	0	0.042	0.005	63.191	0.000	0.000	0.000	0.000	0.000	0.000
254	A	483	ILE	0	-0.069	-0.022	64.586	0.000	0.000	0.000	0.000	0.000	0.000
255	A	484	ASP	-1	-0.950	-0.996	67.298	0.003	0.003	0.000	0.000	0.000	0.000
256	A	485	GLY	0	-0.024	0.010	68.290	0.000	0.000	0.000	0.000	0.000	0.000
257	A	486	LEU	0	-0.065	-0.029	67.655	0.000	0.000	0.000	0.000	0.000	0.000
258	A	487	LYS	1	0.868	0.963	71.169	-0.002	-0.002	0.000	0.000	0.000	0.000

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