FMO DATABASE

FMODB ID: 72V8K

Calculation Name: 4CTI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CTI

Chain ID: A

ChEMBL ID:

UniProt ID: P0AEJ4

Base Structure: X-ray

Registration Date: 2023-09-19

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	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2373752.468513
FMO2-HF: Nuclear repulsion	2284426.769437
FMO2-HF: Total energy	-89325.699076
FMO2-MP2: Total energy	-89583.045767

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:279:THR)

Summations of interaction energy for fragment #1(A:279:THR)

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.
-5.37	-1.771	-0.038	-1.829	-1.732	0.001

Interaction energy analysis for fragmet #1(A:279:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.011

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	281	THR	0	0.040	0.017	3.723	-3.635	-0.036	-0.038	-1.829	-1.732	0.001
4	A	282	ARG	1	0.982	0.987	5.365	-1.538	-1.538	0.000	0.000	0.000	0.000
5	A	283	PRO	0	0.042	0.018	5.708	-0.153	-0.153	0.000	0.000	0.000	0.000
6	A	284	ILE	0	0.045	0.035	7.547	-0.215	-0.215	0.000	0.000	0.000	0.000
7	A	285	ILE	0	-0.034	-0.009	9.562	-0.255	-0.255	0.000	0.000	0.000	0.000
8	A	286	GLU	-1	-0.898	-0.948	11.088	0.112	0.112	0.000	0.000	0.000	0.000
9	A	287	LEU	0	-0.017	-0.017	12.057	-0.104	-0.104	0.000	0.000	0.000	0.000
10	A	288	SER	0	-0.028	-0.021	13.623	-0.059	-0.059	0.000	0.000	0.000	0.000
11	A	289	ASN	0	0.032	0.012	15.285	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	290	THR	0	-0.030	-0.015	16.691	-0.077	-0.077	0.000	0.000	0.000	0.000
13	A	291	PHE	0	-0.030	-0.031	16.865	-0.045	-0.045	0.000	0.000	0.000	0.000
14	A	292	ASP	-1	-0.886	-0.932	19.825	0.412	0.412	0.000	0.000	0.000	0.000
15	A	293	LYS	1	0.902	0.951	20.538	-0.251	-0.251	0.000	0.000	0.000	0.000
16	A	294	ILE	0	-0.032	-0.024	22.253	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	295	ALA	0	-0.047	-0.020	24.317	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	296	GLU	-1	-0.942	-0.961	26.177	0.216	0.216	0.000	0.000	0.000	0.000
19	A	297	GLY	0	0.020	0.019	28.092	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	298	ASN	0	0.000	-0.002	25.454	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	299	LEU	0	-0.017	-0.009	26.056	0.015	0.015	0.000	0.000	0.000	0.000
22	A	300	GLU	-1	-0.803	-0.879	27.689	0.082	0.082	0.000	0.000	0.000	0.000
23	A	301	ALA	0	-0.088	-0.030	22.606	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	302	GLU	-1	-0.934	-0.966	18.832	0.043	0.043	0.000	0.000	0.000	0.000
25	A	303	VAL	0	-0.024	-0.002	17.783	0.032	0.032	0.000	0.000	0.000	0.000
26	A	304	PRO	0	0.083	0.053	14.160	-0.039	-0.039	0.000	0.000	0.000	0.000
27	A	305	HIS	0	-0.017	-0.027	9.845	0.012	0.012	0.000	0.000	0.000	0.000
28	A	306	GLN	0	0.011	-0.009	13.079	0.016	0.016	0.000	0.000	0.000	0.000
29	A	307	ASN	0	-0.069	-0.036	14.865	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	308	ARG	1	0.827	0.874	5.630	-0.593	-0.593	0.000	0.000	0.000	0.000
31	A	309	ALA	0	-0.026	-0.019	11.589	0.093	0.093	0.000	0.000	0.000	0.000
32	A	310	ASP	-1	-0.725	-0.810	7.319	0.438	0.438	0.000	0.000	0.000	0.000
33	A	311	GLU	-1	-0.878	-0.958	9.637	0.675	0.675	0.000	0.000	0.000	0.000
34	A	312	ILE	0	0.001	-0.004	7.021	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	313	GLY	0	0.044	0.038	10.828	-0.088	-0.088	0.000	0.000	0.000	0.000
36	A	314	ILE	0	-0.058	-0.031	13.073	-0.050	-0.050	0.000	0.000	0.000	0.000
37	A	315	LEU	0	0.018	0.013	13.517	-0.044	-0.044	0.000	0.000	0.000	0.000
38	A	316	ALA	0	0.068	0.035	14.337	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	317	LYS	1	0.906	0.955	15.942	-0.124	-0.124	0.000	0.000	0.000	0.000
40	A	318	SER	0	-0.095	-0.053	18.670	-0.037	-0.037	0.000	0.000	0.000	0.000
41	A	319	ILE	0	0.016	0.019	16.901	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	320	GLU	-1	-0.789	-0.870	20.360	0.098	0.098	0.000	0.000	0.000	0.000
43	A	321	ARG	1	0.891	0.937	21.730	-0.177	-0.177	0.000	0.000	0.000	0.000
44	A	322	LEU	0	0.000	0.004	23.921	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	323	ARG	1	0.861	0.896	23.764	-0.132	-0.132	0.000	0.000	0.000	0.000
46	A	324	ARG	1	0.938	0.964	24.496	-0.087	-0.087	0.000	0.000	0.000	0.000
47	A	325	SER	0	-0.036	-0.010	28.336	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	326	LEU	0	0.017	-0.003	27.279	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	327	LYS	1	0.870	0.911	30.154	-0.094	-0.094	0.000	0.000	0.000	0.000
50	A	328	GLN	0	-0.046	-0.019	31.900	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	329	LEU	0	-0.029	-0.027	32.798	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	330	ALA	0	-0.060	-0.030	33.881	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	331	ASP	-1	-0.863	-0.935	35.818	0.074	0.074	0.000	0.000	0.000	0.000
54	A	332	ASP	-1	-0.896	-0.931	38.063	0.062	0.062	0.000	0.000	0.000	0.000
55	A	333	ARG	1	0.927	0.964	33.840	-0.118	-0.118	0.000	0.000	0.000	0.000
56	A	334	THR	0	0.004	0.002	40.674	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	335	LEU	0	-0.009	-0.012	42.831	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	336	LEU	0	0.019	0.020	43.737	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	337	MET	0	0.031	0.017	46.375	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	338	ALA	0	0.007	0.007	48.042	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	339	GLY	0	0.010	0.009	49.080	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	340	VAL	0	0.010	0.003	50.415	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	341	SER	0	-0.001	-0.002	52.547	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	342	HIS	0	-0.054	-0.031	53.656	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	343	ASP	-1	-0.894	-0.955	54.475	0.040	0.040	0.000	0.000	0.000	0.000
66	A	344	LEU	0	-0.060	-0.032	56.319	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	345	ARG	1	0.996	1.009	54.868	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	346	THR	0	0.021	0.038	60.134	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	347	PRO	0	-0.084	-0.046	61.206	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	348	LEU	0	0.097	0.048	60.710	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	349	THR	0	-0.010	-0.026	63.594	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	350	ARG	1	0.906	0.939	64.567	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	351	ILE	0	0.000	0.011	66.165	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	352	ARG	1	0.919	0.962	65.049	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	353	LEU	0	-0.036	-0.018	69.707	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	354	ALA	0	-0.015	-0.010	72.127	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	355	THR	0	-0.034	-0.041	71.943	0.000	0.000	0.000	0.000	0.000	0.000
78	A	356	GLU	-1	-0.910	-0.951	74.276	0.025	0.025	0.000	0.000	0.000	0.000
79	A	357	MET	0	-0.117	-0.034	76.601	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	358	MET	0	-0.059	-0.008	76.572	0.000	0.000	0.000	0.000	0.000	0.000
81	A	359	SER	0	-0.003	-0.004	79.961	0.000	0.000	0.000	0.000	0.000	0.000
82	A	360	GLU	-1	-0.891	-0.954	81.983	0.023	0.023	0.000	0.000	0.000	0.000
83	A	361	GLN	0	-0.091	-0.048	83.542	0.000	0.000	0.000	0.000	0.000	0.000
84	A	362	ASP	-1	-0.917	-0.955	79.536	0.026	0.026	0.000	0.000	0.000	0.000
85	A	363	GLY	0	0.077	0.034	78.833	0.001	0.001	0.000	0.000	0.000	0.000
86	A	364	TYR	0	0.015	-0.004	77.365	0.001	0.001	0.000	0.000	0.000	0.000
87	A	365	LEU	0	-0.006	0.003	75.481	0.001	0.001	0.000	0.000	0.000	0.000
88	A	366	ALA	0	0.040	0.026	73.870	0.001	0.001	0.000	0.000	0.000	0.000
89	A	367	GLU	-1	-0.965	-0.978	72.746	0.031	0.031	0.000	0.000	0.000	0.000
90	A	368	SER	0	-0.027	-0.029	71.131	0.001	0.001	0.000	0.000	0.000	0.000
91	A	369	ILE	0	0.031	0.020	69.124	0.001	0.001	0.000	0.000	0.000	0.000
92	A	370	ASN	0	0.001	-0.010	67.988	0.002	0.002	0.000	0.000	0.000	0.000
93	A	371	LYS	1	0.938	0.964	66.994	-0.035	-0.035	0.000	0.000	0.000	0.000
94	A	372	ASP	-1	-0.845	-0.912	65.199	0.041	0.041	0.000	0.000	0.000	0.000
95	A	373	ILE	0	-0.082	-0.042	63.436	0.002	0.002	0.000	0.000	0.000	0.000
96	A	374	GLU	-1	-0.889	-0.945	62.214	0.039	0.039	0.000	0.000	0.000	0.000
97	A	375	GLU	-1	-0.941	-0.962	60.397	0.049	0.049	0.000	0.000	0.000	0.000
98	A	376	CYS	0	-0.072	-0.043	59.002	0.003	0.003	0.000	0.000	0.000	0.000
99	A	377	ASN	0	-0.027	-0.018	57.449	0.003	0.003	0.000	0.000	0.000	0.000
100	A	378	ALA	0	0.031	0.023	56.568	0.002	0.002	0.000	0.000	0.000	0.000
101	A	379	ILE	0	-0.016	-0.006	54.027	0.003	0.003	0.000	0.000	0.000	0.000
102	A	380	ILE	0	-0.041	-0.029	52.774	0.003	0.003	0.000	0.000	0.000	0.000
103	A	381	GLU	-1	-0.940	-0.975	51.685	0.049	0.049	0.000	0.000	0.000	0.000
104	A	382	GLN	0	0.003	0.007	50.913	0.002	0.002	0.000	0.000	0.000	0.000
105	A	383	PHE	0	0.000	-0.013	45.657	0.004	0.004	0.000	0.000	0.000	0.000
106	A	384	ILE	0	-0.025	-0.017	47.060	0.004	0.004	0.000	0.000	0.000	0.000
107	A	385	ASP	-1	-0.893	-0.949	46.351	0.062	0.062	0.000	0.000	0.000	0.000
108	A	386	TYR	0	-0.019	-0.020	41.128	0.004	0.004	0.000	0.000	0.000	0.000
109	A	387	LEU	0	-0.034	-0.010	42.193	0.006	0.006	0.000	0.000	0.000	0.000
110	A	388	ARG	1	0.936	0.974	41.625	-0.056	-0.056	0.000	0.000	0.000	0.000
111	A	389	THR	0	-0.091	-0.063	40.908	0.002	0.002	0.000	0.000	0.000	0.000
112	A	390	GLY	0	-0.001	0.013	37.635	0.005	0.005	0.000	0.000	0.000	0.000
113	A	391	GLN	0	-0.088	-0.039	36.300	0.004	0.004	0.000	0.000	0.000	0.000
114	A	392	GLU	-1	-0.801	-0.891	35.449	0.092	0.092	0.000	0.000	0.000	0.000
115	A	393	MET	0	-0.012	-0.023	35.543	0.003	0.003	0.000	0.000	0.000	0.000
116	A	394	PRO	0	-0.010	0.007	32.097	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	395	MET	0	-0.040	-0.011	34.570	0.000	0.000	0.000	0.000	0.000	0.000
118	A	396	GLU	-1	-0.863	-0.927	36.129	0.054	0.054	0.000	0.000	0.000	0.000
119	A	397	MET	0	-0.026	-0.041	38.196	0.006	0.006	0.000	0.000	0.000	0.000
120	A	398	ALA	0	0.025	0.009	40.101	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	399	ASP	-1	-0.805	-0.913	43.723	0.040	0.040	0.000	0.000	0.000	0.000
122	A	400	LEU	0	0.067	0.037	45.723	0.000	0.000	0.000	0.000	0.000	0.000
123	A	401	ASN	0	0.029	-0.011	47.794	0.000	0.000	0.000	0.000	0.000	0.000
124	A	402	ALA	0	0.015	0.036	49.319	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	403	VAL	0	0.019	0.001	47.297	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	404	LEU	0	-0.029	-0.012	50.042	0.000	0.000	0.000	0.000	0.000	0.000
127	A	405	GLY	0	0.006	0.000	52.352	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	406	GLU	-1	-0.989	-1.000	51.434	0.036	0.036	0.000	0.000	0.000	0.000
129	A	407	VAL	0	-0.079	-0.047	52.026	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	408	ILE	0	-0.042	0.010	54.944	0.000	0.000	0.000	0.000	0.000	0.000
131	A	409	ALA	0	-0.019	0.001	58.304	0.000	0.000	0.000	0.000	0.000	0.000
132	A	417	GLU	-1	-0.971	-0.992	65.860	0.032	0.032	0.000	0.000	0.000	0.000
133	A	418	ILE	0	0.003	-0.004	59.932	0.001	0.001	0.000	0.000	0.000	0.000
134	A	419	GLU	-1	-0.827	-0.894	62.440	0.033	0.033	0.000	0.000	0.000	0.000
135	A	420	THR	0	-0.022	-0.024	59.019	0.001	0.001	0.000	0.000	0.000	0.000
136	A	421	ALA	0	-0.052	-0.029	58.321	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	422	LEU	0	0.013	0.004	54.218	0.002	0.002	0.000	0.000	0.000	0.000
138	A	423	TYR	0	0.022	0.023	51.117	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	424	PRO	0	-0.059	-0.025	52.881	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	425	GLY	0	0.023	-0.008	49.991	0.003	0.003	0.000	0.000	0.000	0.000
141	A	426	SER	0	-0.035	-0.015	48.914	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	427	ILE	0	-0.076	-0.029	42.123	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	428	GLU	-1	-0.899	-0.956	43.517	0.049	0.049	0.000	0.000	0.000	0.000
144	A	429	VAL	0	0.014	-0.006	39.776	0.003	0.003	0.000	0.000	0.000	0.000
145	A	430	LYS	1	0.818	0.914	33.702	-0.080	-0.080	0.000	0.000	0.000	0.000
146	A	431	MET	0	-0.023	-0.006	37.831	0.005	0.005	0.000	0.000	0.000	0.000
147	A	432	HIS	0	0.045	0.027	38.226	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	433	PRO	0	0.027	0.017	41.071	0.001	0.001	0.000	0.000	0.000	0.000
149	A	434	LEU	0	-0.010	-0.011	44.124	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	435	SER	0	-0.038	-0.010	40.954	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	436	ILE	0	0.077	0.040	42.354	0.001	0.001	0.000	0.000	0.000	0.000
152	A	437	LYS	1	0.915	0.963	45.816	-0.045	-0.045	0.000	0.000	0.000	0.000
153	A	438	ARG	1	0.898	0.960	43.284	-0.071	-0.071	0.000	0.000	0.000	0.000
154	A	439	ALA	0	0.021	0.010	46.189	0.000	0.000	0.000	0.000	0.000	0.000
155	A	440	VAL	0	0.060	0.021	48.295	0.000	0.000	0.000	0.000	0.000	0.000
156	A	441	ALA	0	0.000	0.009	51.279	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	442	ASN	0	-0.037	-0.035	49.872	0.002	0.002	0.000	0.000	0.000	0.000
158	A	443	MET	0	-0.009	0.004	48.343	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	444	VAL	0	0.051	0.028	53.321	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	445	VAL	0	-0.019	-0.003	55.595	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	446	ASN	0	-0.052	-0.039	55.018	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	447	ALA	0	0.001	-0.009	57.022	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	448	ALA	0	0.030	0.031	58.942	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	449	ARG	1	0.867	0.935	57.252	-0.051	-0.051	0.000	0.000	0.000	0.000
165	A	450	TYR	0	-0.061	-0.039	59.404	0.000	0.000	0.000	0.000	0.000	0.000
166	A	451	GLY	0	0.068	0.003	62.140	0.000	0.000	0.000	0.000	0.000	0.000
167	A	452	ASN	0	-0.115	-0.070	63.327	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	453	GLY	0	-0.004	-0.007	66.010	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	454	TRP	0	-0.026	0.007	63.286	0.000	0.000	0.000	0.000	0.000	0.000
170	A	455	ILE	0	0.021	0.011	59.090	0.002	0.002	0.000	0.000	0.000	0.000
171	A	456	LYS	1	0.849	0.922	59.455	-0.039	-0.039	0.000	0.000	0.000	0.000
172	A	457	VAL	0	0.005	0.003	54.428	0.002	0.002	0.000	0.000	0.000	0.000
173	A	458	SER	0	-0.036	-0.021	54.955	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	459	SER	0	0.014	-0.003	51.007	0.003	0.003	0.000	0.000	0.000	0.000
175	A	460	GLY	0	0.013	-0.018	50.525	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	461	THR	0	0.015	0.015	46.384	0.003	0.003	0.000	0.000	0.000	0.000
177	A	462	GLU	-1	-0.793	-0.882	45.887	0.065	0.065	0.000	0.000	0.000	0.000
178	A	463	PRO	0	0.371	1.002	41.184	0.000	0.000	0.000	0.000	0.000	0.000
179	A	464	ASN	0	-0.091	-0.544	41.400	0.004	0.004	0.000	0.000	0.000	0.000
180	A	465	ARG	1	0.565	0.497	42.469	-0.061	-0.061	0.000	0.000	0.000	0.000
181	A	466	ALA	0	-0.116	-0.129	42.451	0.001	0.001	0.000	0.000	0.000	0.000
182	A	467	TRP	0	-0.094	-0.037	44.811	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	468	PHE	0	0.033	0.027	45.988	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	469	GLN	0	0.075	0.039	49.593	0.005	0.005	0.000	0.000	0.000	0.000
185	A	470	VAL	0	-0.018	0.000	52.295	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	471	GLU	-1	-0.979	-0.983	55.128	0.048	0.048	0.000	0.000	0.000	0.000
187	A	472	ASP	-1	-0.745	-0.826	58.078	0.044	0.044	0.000	0.000	0.000	0.000
188	A	473	ASP	-1	-0.902	-0.937	60.993	0.041	0.041	0.000	0.000	0.000	0.000
189	A	474	GLY	0	-0.006	0.011	62.695	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	475	PRO	0	-0.083	-0.042	61.706	0.001	0.001	0.000	0.000	0.000	0.000
191	A	499	SER	0	-0.015	-0.022	51.895	0.000	0.000	0.000	0.000	0.000	0.000
192	A	500	GLY	0	0.096	0.042	53.599	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	501	THR	0	0.022	0.016	53.369	0.002	0.002	0.000	0.000	0.000	0.000
194	A	502	GLY	0	0.052	0.028	51.494	0.001	0.001	0.000	0.000	0.000	0.000
195	A	503	LEU	0	-0.010	-0.001	47.648	0.004	0.004	0.000	0.000	0.000	0.000
196	A	504	GLY	0	0.054	0.029	48.448	0.002	0.002	0.000	0.000	0.000	0.000
197	A	505	LEU	0	0.015	0.002	48.925	0.001	0.001	0.000	0.000	0.000	0.000
198	A	506	ALA	0	-0.011	0.005	45.184	0.003	0.003	0.000	0.000	0.000	0.000
199	A	507	ILE	0	-0.026	-0.006	44.268	0.005	0.005	0.000	0.000	0.000	0.000
200	A	508	VAL	0	0.004	0.003	44.386	0.002	0.002	0.000	0.000	0.000	0.000
201	A	509	GLN	0	-0.035	-0.018	41.434	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	510	ARG	1	0.839	0.913	37.386	-0.113	-0.113	0.000	0.000	0.000	0.000
203	A	511	ILE	0	0.003	0.006	39.646	0.003	0.003	0.000	0.000	0.000	0.000
204	A	512	VAL	0	-0.024	-0.007	40.370	0.001	0.001	0.000	0.000	0.000	0.000
205	A	513	ASP	-1	-0.797	-0.891	37.334	0.120	0.120	0.000	0.000	0.000	0.000
206	A	514	ASN	0	-0.085	-0.040	35.855	0.014	0.014	0.000	0.000	0.000	0.000
207	A	515	HIS	0	-0.076	-0.054	35.331	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	516	ASN	0	-0.055	-0.020	32.157	0.002	0.002	0.000	0.000	0.000	0.000
209	A	517	GLY	0	0.029	0.025	35.781	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	518	MET	0	-0.034	-0.019	39.215	0.006	0.006	0.000	0.000	0.000	0.000
211	A	519	LEU	0	-0.009	-0.007	41.797	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	520	GLU	-1	-0.857	-0.924	45.172	0.074	0.074	0.000	0.000	0.000	0.000
213	A	521	LEU	0	-0.008	-0.011	48.083	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	522	GLY	0	0.007	-0.004	51.412	0.001	0.001	0.000	0.000	0.000	0.000
215	A	523	THR	0	-0.043	-0.001	54.509	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	524	SER	0	-0.038	-0.028	57.762	0.000	0.000	0.000	0.000	0.000	0.000
217	A	525	GLU	-1	-0.886	-0.938	60.251	0.040	0.040	0.000	0.000	0.000	0.000
218	A	526	ARG	1	0.760	0.853	63.810	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	527	GLY	0	0.037	0.039	62.753	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	528	GLY	0	0.026	0.010	60.833	0.002	0.002	0.000	0.000	0.000	0.000
221	A	529	LEU	0	0.010	0.003	55.350	0.002	0.002	0.000	0.000	0.000	0.000
222	A	530	SER	0	0.003	0.013	53.785	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	531	ILE	0	-0.001	-0.016	50.147	0.003	0.003	0.000	0.000	0.000	0.000
224	A	532	ARG	1	0.817	0.894	48.125	-0.065	-0.065	0.000	0.000	0.000	0.000
225	A	533	ALA	0	-0.011	-0.004	45.216	0.004	0.004	0.000	0.000	0.000	0.000
226	A	534	TRP	0	-0.020	0.013	42.694	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	535	LEU	0	0.013	0.003	38.933	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:279:THR)