FMO DATABASE

FMODB ID: J22Q9

Calculation Name: 3TCA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TCA

Chain ID: A

ChEMBL ID:

UniProt ID: Q8R5A3

Base Structure: X-ray

Registration Date: 2023-09-27

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	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	246
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3464808.815224
FMO2-HF: Nuclear repulsion	3361096.924459
FMO2-HF: Total energy	-103711.890765
FMO2-MP2: Total energy	-104009.51092

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:178:VAL)

Summations of interaction energy for fragment #1(A:178: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.
-15.682	-18.076	14.402	-6.806	-5.201	-0.082

Interaction energy analysis for fragmet #1(A:178:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.063 / q_NPA : -0.038

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	180	LYS	1	0.983	0.984	3.668	1.109	2.488	0.001	-0.506	-0.873	0.002
4	A	181	LEU	0	-0.024	-0.023	6.325	-0.197	-0.197	0.000	0.000	0.000	0.000
5	A	182	VAL	0	0.007	0.013	10.102	0.138	0.138	0.000	0.000	0.000	0.000
6	A	183	VAL	0	0.033	0.022	13.258	-0.052	-0.052	0.000	0.000	0.000	0.000
7	A	184	LYS	1	0.949	0.972	15.821	0.020	0.020	0.000	0.000	0.000	0.000
8	A	185	VAL	0	0.007	0.012	18.702	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	186	HIS	0	-0.065	-0.046	21.226	0.003	0.003	0.000	0.000	0.000	0.000
10	A	187	MET	0	-0.008	-0.003	24.973	0.005	0.005	0.000	0.000	0.000	0.000
11	A	188	ASP	-1	-0.895	-0.951	27.484	0.023	0.023	0.000	0.000	0.000	0.000
12	A	189	ASP	-1	-0.851	-0.899	30.704	0.050	0.050	0.000	0.000	0.000	0.000
13	A	190	SER	0	-0.051	-0.037	30.981	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	191	SER	0	-0.082	-0.032	28.265	0.001	0.001	0.000	0.000	0.000	0.000
15	A	192	THR	0	-0.030	-0.028	23.412	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	193	LYS	1	0.966	0.980	21.409	-0.102	-0.102	0.000	0.000	0.000	0.000
17	A	194	SER	0	-0.022	-0.013	17.581	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	195	LEU	0	-0.008	0.009	15.123	0.031	0.031	0.000	0.000	0.000	0.000
19	A	196	MET	0	-0.026	-0.023	7.373	-0.118	-0.118	0.000	0.000	0.000	0.000
20	A	197	VAL	0	0.002	0.008	9.987	0.115	0.115	0.000	0.000	0.000	0.000
21	A	198	ASP	-1	-0.824	-0.898	4.735	1.663	1.814	-0.001	-0.012	-0.138	0.000
22	A	199	GLU	-1	-0.786	-0.924	1.768	-16.615	-20.539	14.402	-6.288	-4.190	-0.084
23	A	200	ARG	1	0.914	0.962	5.049	-1.012	-1.012	0.000	0.000	0.000	0.000
24	A	201	GLN	0	-0.079	-0.029	7.348	-0.322	-0.322	0.000	0.000	0.000	0.000
25	A	202	LEU	0	-0.016	-0.011	10.432	-0.151	-0.151	0.000	0.000	0.000	0.000
26	A	203	ALA	0	-0.008	-0.012	13.688	0.042	0.042	0.000	0.000	0.000	0.000
27	A	204	ARG	1	0.862	0.922	16.786	-0.125	-0.125	0.000	0.000	0.000	0.000
28	A	205	ASP	-1	-0.791	-0.879	13.374	0.347	0.347	0.000	0.000	0.000	0.000
29	A	206	VAL	0	-0.035	-0.025	14.121	0.019	0.019	0.000	0.000	0.000	0.000
30	A	207	LEU	0	-0.014	-0.011	16.307	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	208	ASP	-1	-0.751	-0.846	18.462	0.189	0.189	0.000	0.000	0.000	0.000
32	A	209	ASN	0	0.043	0.030	15.599	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	210	LEU	0	-0.031	-0.027	18.738	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	211	PHE	0	0.023	0.020	21.446	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	212	GLU	-1	-0.948	-0.950	20.765	0.247	0.247	0.000	0.000	0.000	0.000
36	A	213	LYS	1	0.827	0.904	17.648	-0.292	-0.292	0.000	0.000	0.000	0.000
37	A	214	THR	0	-0.104	-0.084	23.508	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	215	HIS	0	-0.013	0.011	26.490	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	216	CYS	0	-0.030	0.022	27.626	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	217	ASP	-1	-0.793	-0.903	29.701	0.072	0.072	0.000	0.000	0.000	0.000
41	A	218	CYS	0	-0.049	-0.028	27.554	0.004	0.004	0.000	0.000	0.000	0.000
42	A	219	ASN	0	0.001	0.002	28.660	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	220	VAL	0	-0.001	-0.028	28.384	0.002	0.002	0.000	0.000	0.000	0.000
44	A	221	ASP	-1	-0.775	-0.879	28.336	0.033	0.033	0.000	0.000	0.000	0.000
45	A	222	TRP	0	-0.042	0.002	26.048	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	223	CYS	0	-0.077	-0.035	23.800	0.000	0.000	0.000	0.000	0.000	0.000
47	A	224	LEU	0	0.046	0.020	17.629	0.002	0.002	0.000	0.000	0.000	0.000
48	A	225	TYR	0	-0.073	-0.074	22.094	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	226	GLU	-1	-0.799	-0.914	20.710	-0.082	-0.082	0.000	0.000	0.000	0.000
50	A	227	ILE	0	0.001	-0.012	23.453	0.000	0.000	0.000	0.000	0.000	0.000
51	A	228	TYR	0	0.046	0.022	22.333	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	229	PRO	0	-0.043	-0.031	26.579	0.004	0.004	0.000	0.000	0.000	0.000
53	A	230	GLU	-1	-0.907	-0.935	29.113	-0.066	-0.066	0.000	0.000	0.000	0.000
54	A	231	LEU	0	-0.047	-0.037	28.156	0.003	0.003	0.000	0.000	0.000	0.000
55	A	232	GLN	0	-0.071	-0.035	31.145	0.002	0.002	0.000	0.000	0.000	0.000
56	A	233	ILE	0	-0.034	-0.007	27.445	0.002	0.002	0.000	0.000	0.000	0.000
57	A	234	GLU	-1	-0.806	-0.879	27.457	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	235	ARG	1	0.777	0.874	20.417	0.060	0.060	0.000	0.000	0.000	0.000
59	A	236	VAL	0	0.023	0.022	25.144	0.002	0.002	0.000	0.000	0.000	0.000
60	A	237	PHE	0	-0.024	-0.015	17.114	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	238	GLU	-1	-0.808	-0.893	21.265	0.005	0.005	0.000	0.000	0.000	0.000
62	A	239	ASP	-1	-0.786	-0.892	19.644	0.060	0.060	0.000	0.000	0.000	0.000
63	A	240	HIS	0	0.022	0.013	17.818	0.035	0.035	0.000	0.000	0.000	0.000
64	A	241	GLU	-1	-0.794	-0.862	16.351	-0.077	-0.077	0.000	0.000	0.000	0.000
65	A	242	ASN	0	0.033	0.004	8.970	0.001	0.001	0.000	0.000	0.000	0.000
66	A	243	VAL	0	0.043	0.017	12.433	-0.044	-0.044	0.000	0.000	0.000	0.000
67	A	244	VAL	0	-0.012	-0.013	7.896	-0.050	-0.050	0.000	0.000	0.000	0.000
68	A	245	GLU	-1	-0.924	-0.961	10.919	-0.561	-0.561	0.000	0.000	0.000	0.000
69	A	246	VAL	0	-0.004	0.015	12.493	0.007	0.007	0.000	0.000	0.000	0.000
70	A	247	LEU	0	-0.049	-0.036	13.796	0.011	0.011	0.000	0.000	0.000	0.000
71	A	248	SER	0	-0.120	-0.059	12.230	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	249	ASP	-1	-0.860	-0.930	14.156	-0.238	-0.238	0.000	0.000	0.000	0.000
73	A	250	TRP	0	-0.103	-0.042	17.413	0.032	0.032	0.000	0.000	0.000	0.000
74	A	251	THR	0	-0.016	-0.016	17.739	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	252	ARG	1	0.889	0.918	18.413	0.145	0.145	0.000	0.000	0.000	0.000
76	A	253	ASP	-1	-0.894	-0.946	19.326	-0.100	-0.100	0.000	0.000	0.000	0.000
77	A	254	THR	0	-0.008	0.024	20.061	0.016	0.016	0.000	0.000	0.000	0.000
78	A	255	GLU	-1	-0.876	-0.945	22.908	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	256	ASN	0	-0.073	-0.042	21.731	0.023	0.023	0.000	0.000	0.000	0.000
80	A	257	LYS	1	0.922	0.972	22.264	0.014	0.014	0.000	0.000	0.000	0.000
81	A	258	VAL	0	0.029	0.021	18.075	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	259	LEU	0	-0.059	-0.036	21.538	0.009	0.009	0.000	0.000	0.000	0.000
83	A	260	PHE	0	0.044	0.008	23.042	0.003	0.003	0.000	0.000	0.000	0.000
84	A	261	LEU	0	0.012	-0.001	24.736	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	262	GLU	-1	-0.845	-0.913	27.691	0.047	0.047	0.000	0.000	0.000	0.000
86	A	263	LYS	1	0.879	0.925	28.919	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	264	GLU	-1	-0.901	-0.945	30.845	0.022	0.022	0.000	0.000	0.000	0.000
88	A	265	GLU	-1	-0.923	-0.965	33.158	0.002	0.002	0.000	0.000	0.000	0.000
89	A	266	ARG	1	0.766	0.883	23.967	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	267	TYR	0	0.012	-0.011	24.842	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	268	ALA	0	0.049	0.030	31.477	0.002	0.002	0.000	0.000	0.000	0.000
92	A	269	VAL	0	-0.018	-0.032	33.152	0.001	0.001	0.000	0.000	0.000	0.000
93	A	270	PHE	0	0.024	0.010	29.938	0.000	0.000	0.000	0.000	0.000	0.000
94	A	271	LYS	1	0.877	0.956	33.615	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	272	ASN	0	-0.054	-0.046	37.166	0.001	0.001	0.000	0.000	0.000	0.000
96	A	273	PRO	0	0.107	0.073	38.463	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	274	GLN	0	0.066	-0.007	39.712	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	275	ASN	0	-0.060	-0.027	41.112	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	276	PHE	0	-0.034	-0.001	37.571	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	277	TYR	0	-0.011	-0.011	36.464	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	278	LEU	0	-0.027	0.004	42.167	0.000	0.000	0.000	0.000	0.000	0.000
102	A	293	MET	0	0.005	0.006	44.869	0.000	0.000	0.000	0.000	0.000	0.000
103	A	294	ASN	0	0.020	0.008	46.113	0.001	0.001	0.000	0.000	0.000	0.000
104	A	295	ALA	0	0.080	0.013	43.216	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	296	LYS	1	0.942	0.977	42.982	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	297	ASN	0	-0.005	-0.013	44.408	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	298	LYS	1	0.843	0.923	40.743	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	299	GLU	-1	-0.904	-0.938	37.591	0.024	0.024	0.000	0.000	0.000	0.000
109	A	300	TYR	0	0.045	0.014	39.726	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	301	LEU	0	-0.008	0.008	40.815	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	302	LEU	0	-0.007	-0.010	35.163	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	303	GLU	-1	-0.893	-0.963	36.270	0.016	0.016	0.000	0.000	0.000	0.000
113	A	304	GLU	-1	-0.938	-0.960	37.492	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	305	SER	0	-0.080	-0.039	36.954	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	306	PHE	0	-0.026	-0.043	31.273	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	307	CYS	0	-0.040	0.004	32.498	0.000	0.000	0.000	0.000	0.000	0.000
117	A	308	GLY	0	0.085	0.065	34.349	0.001	0.001	0.000	0.000	0.000	0.000
118	A	309	THR	0	-0.010	-0.022	34.017	0.000	0.000	0.000	0.000	0.000	0.000
119	A	310	SER	0	-0.036	-0.023	33.134	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	311	ILE	0	-0.031	0.010	30.822	0.002	0.002	0.000	0.000	0.000	0.000
121	A	312	ILE	0	0.025	0.023	33.979	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	313	VAL	0	-0.026	-0.011	34.341	0.002	0.002	0.000	0.000	0.000	0.000
123	A	314	PRO	0	-0.004	-0.003	36.519	0.000	0.000	0.000	0.000	0.000	0.000
124	A	315	GLU	-1	-0.892	-0.927	39.583	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	316	LEU	0	-0.054	-0.014	38.908	0.001	0.001	0.000	0.000	0.000	0.000
126	A	317	GLU	-1	-0.844	-0.930	41.863	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	318	GLY	0	0.014	0.014	44.100	0.002	0.002	0.000	0.000	0.000	0.000
128	A	319	ALA	0	-0.085	-0.039	44.781	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	320	LEU	0	0.017	0.018	40.050	0.001	0.001	0.000	0.000	0.000	0.000
130	A	321	TYR	0	-0.076	-0.056	43.782	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	322	LEU	0	0.015	0.016	38.965	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	323	LYS	1	0.897	0.969	38.730	0.043	0.043	0.000	0.000	0.000	0.000
133	A	324	GLU	-1	-0.846	-0.922	40.818	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	325	ASP	-1	-0.833	-0.930	39.053	-0.054	-0.054	0.000	0.000	0.000	0.000
135	A	326	GLY	0	-0.004	-0.002	39.388	0.001	0.001	0.000	0.000	0.000	0.000
136	A	327	LYS	1	0.942	0.975	40.612	0.040	0.040	0.000	0.000	0.000	0.000
137	A	328	LYS	1	0.884	0.955	43.291	0.029	0.029	0.000	0.000	0.000	0.000
138	A	329	SER	0	-0.073	-0.049	44.756	0.003	0.003	0.000	0.000	0.000	0.000
139	A	330	TRP	0	0.035	0.002	39.660	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	331	LYS	1	0.867	0.922	45.320	0.033	0.033	0.000	0.000	0.000	0.000
141	A	332	ARG	1	0.951	0.998	45.728	0.017	0.017	0.000	0.000	0.000	0.000
142	A	333	ARG	1	0.850	0.929	42.868	0.037	0.037	0.000	0.000	0.000	0.000
143	A	334	TYR	0	-0.053	-0.048	45.522	0.001	0.001	0.000	0.000	0.000	0.000
144	A	335	PHE	0	0.011	-0.011	40.632	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	336	LEU	0	0.003	-0.009	41.745	0.002	0.002	0.000	0.000	0.000	0.000
146	A	337	LEU	0	0.001	0.023	35.119	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	338	ARG	1	0.899	0.951	37.291	0.029	0.029	0.000	0.000	0.000	0.000
148	A	339	ALA	0	0.077	0.026	34.120	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	340	SER	0	0.041	0.028	32.403	0.000	0.000	0.000	0.000	0.000	0.000
150	A	341	GLY	0	0.054	0.005	32.168	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	342	ILE	0	-0.019	0.015	34.350	0.005	0.005	0.000	0.000	0.000	0.000
152	A	343	TYR	0	-0.001	-0.007	37.158	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	344	TYR	0	-0.013	-0.011	40.429	0.004	0.004	0.000	0.000	0.000	0.000
154	A	345	VAL	0	0.027	0.016	43.254	0.000	0.000	0.000	0.000	0.000	0.000
155	A	346	PRO	0	-0.049	-0.023	46.405	0.000	0.000	0.000	0.000	0.000	0.000
156	A	347	LYS	1	0.954	0.954	48.198	0.028	0.028	0.000	0.000	0.000	0.000
157	A	348	GLY	0	0.035	0.028	51.221	0.000	0.000	0.000	0.000	0.000	0.000
158	A	349	LYS	1	0.858	0.955	50.045	0.030	0.030	0.000	0.000	0.000	0.000
159	A	350	THR	0	0.010	0.000	52.133	0.001	0.001	0.000	0.000	0.000	0.000
160	A	351	LYS	1	1.006	0.988	49.242	0.016	0.016	0.000	0.000	0.000	0.000
161	A	352	THR	0	-0.015	0.007	48.500	0.000	0.000	0.000	0.000	0.000	0.000
162	A	353	SER	0	0.089	0.013	45.292	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	354	ARG	1	0.897	0.939	45.713	0.024	0.024	0.000	0.000	0.000	0.000
164	A	355	ASP	-1	-0.849	-0.911	47.656	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	356	LEU	0	-0.029	-0.001	43.692	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	357	ALA	0	0.035	0.033	42.635	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	358	CYS	0	-0.019	-0.012	36.418	0.000	0.000	0.000	0.000	0.000	0.000
168	A	359	PHE	0	-0.062	-0.037	36.345	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	360	ILE	0	-0.010	-0.004	31.357	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	361	GLN	0	0.046	0.013	30.879	0.004	0.004	0.000	0.000	0.000	0.000
171	A	362	PHE	0	0.039	0.012	28.889	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	363	GLU	-1	-0.923	-0.952	25.078	-0.107	-0.107	0.000	0.000	0.000	0.000
173	A	364	ASN	0	-0.046	-0.022	24.798	-0.020	-0.020	0.000	0.000	0.000	0.000
174	A	365	VAL	0	-0.055	-0.026	26.596	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	366	ASN	0	0.041	0.042	21.490	0.003	0.003	0.000	0.000	0.000	0.000
176	A	367	ILE	0	-0.006	-0.014	25.912	0.000	0.000	0.000	0.000	0.000	0.000
177	A	368	TYR	0	-0.032	-0.016	23.656	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	369	TYR	0	0.026	0.013	29.633	0.001	0.001	0.000	0.000	0.000	0.000
179	A	370	GLY	0	-0.015	-0.025	32.108	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	371	ILE	0	0.019	0.020	33.081	0.004	0.004	0.000	0.000	0.000	0.000
181	A	372	GLN	0	0.041	0.006	35.863	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	373	CYS	0	0.002	0.002	37.474	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	374	LYS	1	0.957	0.992	39.871	0.012	0.012	0.000	0.000	0.000	0.000
184	A	375	MET	0	-0.011	-0.005	41.758	0.000	0.000	0.000	0.000	0.000	0.000
185	A	376	LYS	1	0.924	0.994	35.546	0.035	0.035	0.000	0.000	0.000	0.000
186	A	377	TYR	0	-0.001	-0.035	36.573	0.000	0.000	0.000	0.000	0.000	0.000
187	A	378	LYS	1	0.953	0.987	42.705	0.022	0.022	0.000	0.000	0.000	0.000
188	A	379	ALA	0	0.008	0.022	42.178	0.000	0.000	0.000	0.000	0.000	0.000
189	A	380	PRO	0	-0.001	-0.011	44.319	0.002	0.002	0.000	0.000	0.000	0.000
190	A	381	THR	0	-0.018	-0.034	44.163	0.001	0.001	0.000	0.000	0.000	0.000
191	A	382	ASP	-1	-0.825	-0.951	41.110	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	383	HIS	0	0.008	0.023	39.868	0.000	0.000	0.000	0.000	0.000	0.000
193	A	384	CYS	0	-0.051	-0.011	37.830	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	385	PHE	0	0.060	0.034	33.752	0.001	0.001	0.000	0.000	0.000	0.000
195	A	386	VAL	0	-0.033	-0.029	30.994	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	387	LEU	0	-0.012	0.003	30.387	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	388	LYS	1	0.923	0.977	24.365	0.101	0.101	0.000	0.000	0.000	0.000
198	A	389	HIS	0	0.084	0.041	21.951	0.003	0.003	0.000	0.000	0.000	0.000
199	A	390	PRO	0	-0.022	-0.016	20.496	0.006	0.006	0.000	0.000	0.000	0.000
200	A	391	GLN	0	0.094	0.048	19.279	0.013	0.013	0.000	0.000	0.000	0.000
201	A	392	ILE	0	-0.119	-0.040	22.126	0.001	0.001	0.000	0.000	0.000	0.000
202	A	393	GLN	0	0.032	0.003	21.773	0.017	0.017	0.000	0.000	0.000	0.000
203	A	394	LYS	1	0.991	1.001	25.169	0.110	0.110	0.000	0.000	0.000	0.000
204	A	395	GLU	-1	-0.863	-0.944	28.691	-0.058	-0.058	0.000	0.000	0.000	0.000
205	A	396	SER	0	-0.008	-0.018	30.650	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	397	GLN	0	-0.012	0.000	32.691	0.001	0.001	0.000	0.000	0.000	0.000
207	A	398	TYR	0	-0.038	-0.027	31.137	0.005	0.005	0.000	0.000	0.000	0.000
208	A	399	ILE	0	-0.018	0.019	30.164	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	400	LYS	1	0.847	0.933	32.439	0.065	0.065	0.000	0.000	0.000	0.000
210	A	401	TYR	0	0.063	0.020	34.028	0.003	0.003	0.000	0.000	0.000	0.000
211	A	402	LEU	0	0.004	-0.003	36.306	0.001	0.001	0.000	0.000	0.000	0.000
212	A	403	CYS	0	-0.055	-0.002	38.690	0.002	0.002	0.000	0.000	0.000	0.000
213	A	404	CYS	0	-0.027	0.008	40.032	0.000	0.000	0.000	0.000	0.000	0.000
214	A	405	ASP	-1	-0.772	-0.903	42.951	-0.015	-0.015	0.000	0.000	0.000	0.000
215	A	406	ASP	-1	-0.864	-0.902	45.168	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	407	ALA	0	0.033	0.005	41.970	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	408	ARG	1	1.002	1.005	41.173	0.003	0.003	0.000	0.000	0.000	0.000
218	A	409	THR	0	-0.023	-0.046	41.672	0.000	0.000	0.000	0.000	0.000	0.000
219	A	410	LEU	0	0.005	-0.012	36.241	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	411	SER	0	-0.020	-0.013	37.171	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	412	GLN	0	-0.048	-0.041	36.996	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	413	TRP	0	0.023	-0.001	37.126	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	414	VAL	0	0.006	0.009	31.716	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	415	MET	0	-0.014	0.023	31.251	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	416	GLY	0	0.036	0.009	33.112	0.000	0.000	0.000	0.000	0.000	0.000
226	A	417	ILE	0	-0.020	-0.022	30.671	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	418	ARG	1	0.747	0.848	26.956	0.000	0.000	0.000	0.000	0.000	0.000
228	A	419	ILE	0	0.009	0.013	28.865	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	420	ALA	0	-0.034	-0.019	30.543	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	421	LYS	1	0.804	0.911	23.535	0.083	0.083	0.000	0.000	0.000	0.000
231	A	422	TYR	0	-0.005	-0.010	22.471	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	423	GLY	0	0.014	0.018	25.999	0.002	0.002	0.000	0.000	0.000	0.000
233	A	424	LYS	1	0.912	0.938	27.470	0.018	0.018	0.000	0.000	0.000	0.000
234	A	425	THR	0	0.042	0.036	21.389	0.009	0.009	0.000	0.000	0.000	0.000
235	A	426	LEU	0	-0.031	-0.001	24.453	0.010	0.010	0.000	0.000	0.000	0.000
236	A	427	TYR	0	0.024	0.008	26.480	0.007	0.007	0.000	0.000	0.000	0.000
237	A	428	ASP	-1	-0.896	-0.963	24.371	0.029	0.029	0.000	0.000	0.000	0.000
238	A	429	ASN	0	-0.069	-0.054	22.004	0.023	0.023	0.000	0.000	0.000	0.000
239	A	430	TYR	0	0.017	0.009	24.403	0.011	0.011	0.000	0.000	0.000	0.000
240	A	431	GLN	0	0.015	0.009	27.634	0.010	0.010	0.000	0.000	0.000	0.000
241	A	432	ARG	1	0.914	0.958	20.471	-0.079	-0.079	0.000	0.000	0.000	0.000
242	A	433	ALA	0	-0.023	0.000	25.170	0.013	0.013	0.000	0.000	0.000	0.000
243	A	434	VAL	0	0.015	0.002	26.381	0.004	0.004	0.000	0.000	0.000	0.000
244	A	435	ALA	0	-0.035	-0.013	26.805	0.001	0.001	0.000	0.000	0.000	0.000
245	A	436	ARG	1	0.756	0.853	20.039	-0.154	-0.154	0.000	0.000	0.000	0.000
246	A	437	ALA	0	-0.016	0.020	27.185	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:178:VAL)