FMO DATABASE

FMODB ID: 2J3ZR

Calculation Name: 4CTI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

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	-2375282.182118
FMO2-HF: Nuclear repulsion	2285954.889538
FMO2-HF: Total energy	-89327.29258
FMO2-MP2: Total energy	-89584.579493

3D Structure Molmil

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.
-4.088	-0.627	-0.036	-1.749	-1.676	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 : 0.005 / q_NPA : -0.010

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	0.038	0.015	3.732	-2.829	0.632	-0.036	-1.749	-1.676	0.001
4	A	282	ARG	1	0.931	0.959	5.370	-1.324	-1.324	0.000	0.000	0.000	0.000
5	A	283	PRO	0	0.021	0.016	5.668	-0.114	-0.114	0.000	0.000	0.000	0.000
6	A	284	ILE	0	0.041	0.031	7.337	-0.170	-0.170	0.000	0.000	0.000	0.000
7	A	285	ILE	0	-0.012	0.004	9.300	-0.208	-0.208	0.000	0.000	0.000	0.000
8	A	286	GLU	-1	-0.792	-0.883	11.034	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	287	LEU	0	-0.015	-0.005	12.427	-0.085	-0.085	0.000	0.000	0.000	0.000
10	A	288	SER	0	-0.032	-0.021	13.651	-0.040	-0.040	0.000	0.000	0.000	0.000
11	A	289	ASN	0	-0.014	-0.004	15.664	-0.060	-0.060	0.000	0.000	0.000	0.000
12	A	290	THR	0	-0.061	-0.036	16.563	-0.070	-0.070	0.000	0.000	0.000	0.000
13	A	291	PHE	0	-0.018	-0.024	16.710	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	292	ASP	-1	-0.855	-0.925	19.526	0.381	0.381	0.000	0.000	0.000	0.000
15	A	293	LYS	1	0.934	0.965	19.936	-0.225	-0.225	0.000	0.000	0.000	0.000
16	A	294	ILE	0	-0.037	-0.025	21.817	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	295	ALA	0	-0.045	-0.018	24.319	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	296	GLU	-1	-0.947	-0.962	26.177	0.190	0.190	0.000	0.000	0.000	0.000
19	A	297	GLY	0	0.017	0.016	28.080	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	298	ASN	0	-0.015	-0.010	26.143	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	299	LEU	0	0.002	-0.006	26.056	0.011	0.011	0.000	0.000	0.000	0.000
22	A	300	GLU	-1	-0.802	-0.888	27.689	0.047	0.047	0.000	0.000	0.000	0.000
23	A	301	ALA	0	-0.077	-0.018	22.675	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	302	GLU	-1	-0.947	-0.973	18.839	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	303	VAL	0	-0.008	0.001	17.756	0.028	0.028	0.000	0.000	0.000	0.000
26	A	304	PRO	0	0.058	0.040	14.056	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	305	HIS	0	-0.033	-0.055	9.366	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	306	GLN	0	0.069	0.018	12.882	0.021	0.021	0.000	0.000	0.000	0.000
29	A	307	ASN	0	-0.044	-0.008	14.764	0.021	0.021	0.000	0.000	0.000	0.000
30	A	308	ARG	1	0.822	0.889	5.922	0.057	0.057	0.000	0.000	0.000	0.000
31	A	309	ALA	0	-0.002	-0.012	11.897	0.113	0.113	0.000	0.000	0.000	0.000
32	A	310	ASP	-1	-0.738	-0.824	7.568	0.007	0.007	0.000	0.000	0.000	0.000
33	A	311	GLU	-1	-0.851	-0.945	9.639	0.475	0.475	0.000	0.000	0.000	0.000
34	A	312	ILE	0	-0.009	-0.007	7.371	0.009	0.009	0.000	0.000	0.000	0.000
35	A	313	GLY	0	0.065	0.032	11.097	-0.064	-0.064	0.000	0.000	0.000	0.000
36	A	314	ILE	0	-0.060	-0.024	13.386	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	315	LEU	0	0.011	0.010	13.355	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	316	ALA	0	0.070	0.036	14.537	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	317	LYS	1	0.814	0.894	15.509	0.008	0.008	0.000	0.000	0.000	0.000
40	A	318	SER	0	-0.081	-0.052	18.951	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	319	ILE	0	0.022	0.023	16.894	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	320	GLU	-1	-0.741	-0.819	20.645	0.038	0.038	0.000	0.000	0.000	0.000
43	A	321	ARG	1	0.863	0.930	21.259	-0.123	-0.123	0.000	0.000	0.000	0.000
44	A	322	LEU	0	-0.006	0.001	23.845	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	323	ARG	1	0.886	0.914	23.663	-0.074	-0.074	0.000	0.000	0.000	0.000
46	A	324	ARG	1	0.844	0.898	24.604	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	325	SER	0	-0.035	-0.012	28.555	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	326	LEU	0	0.020	0.000	27.179	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	327	LYS	1	0.856	0.920	30.215	-0.058	-0.058	0.000	0.000	0.000	0.000
50	A	328	GLN	0	-0.052	-0.033	31.900	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	329	LEU	0	-0.022	-0.023	32.866	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	330	ALA	0	-0.052	-0.029	33.882	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	331	ASP	-1	-0.880	-0.946	35.818	0.050	0.050	0.000	0.000	0.000	0.000
54	A	332	ASP	-1	-0.894	-0.930	38.063	0.043	0.043	0.000	0.000	0.000	0.000
55	A	333	ARG	1	0.903	0.960	34.174	-0.093	-0.093	0.000	0.000	0.000	0.000
56	A	334	THR	0	-0.002	-0.014	40.674	0.000	0.000	0.000	0.000	0.000	0.000
57	A	335	LEU	0	-0.002	-0.004	43.279	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	336	LEU	0	0.023	0.023	44.059	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	337	MET	0	0.035	0.015	46.421	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	338	ALA	0	0.010	0.011	48.042	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	339	GLY	0	0.017	0.010	49.106	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	340	VAL	0	0.016	0.004	50.508	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	341	SER	0	0.011	0.008	52.546	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	342	HIS	0	-0.048	-0.040	53.674	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	343	ASP	-1	-0.901	-0.954	54.414	0.031	0.031	0.000	0.000	0.000	0.000
66	A	344	LEU	0	-0.053	-0.027	56.091	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	345	ARG	1	0.950	0.988	54.552	-0.031	-0.031	0.000	0.000	0.000	0.000
68	A	346	THR	0	0.026	0.018	60.134	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	347	PRO	0	-0.078	-0.041	61.304	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	348	LEU	0	0.089	0.046	60.574	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	349	THR	0	0.004	0.004	63.660	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	350	ARG	1	0.897	0.932	64.742	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	351	ILE	0	-0.003	0.006	66.075	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	352	ARG	1	0.831	0.898	64.833	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	353	LEU	0	-0.028	-0.020	69.707	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	354	ALA	0	-0.022	-0.012	72.123	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	355	THR	0	0.002	-0.019	72.370	0.000	0.000	0.000	0.000	0.000	0.000
78	A	356	GLU	-1	-0.944	-0.961	73.988	0.021	0.021	0.000	0.000	0.000	0.000
79	A	357	MET	0	-0.108	-0.037	76.601	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	358	MET	0	-0.062	-0.011	76.643	0.000	0.000	0.000	0.000	0.000	0.000
81	A	359	SER	0	-0.059	-0.054	79.961	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	360	GLU	-1	-0.878	-0.951	81.983	0.019	0.019	0.000	0.000	0.000	0.000
83	A	361	GLN	0	-0.104	-0.049	83.542	0.000	0.000	0.000	0.000	0.000	0.000
84	A	362	ASP	-1	-0.871	-0.914	79.720	0.021	0.021	0.000	0.000	0.000	0.000
85	A	363	GLY	0	0.097	0.046	78.833	0.000	0.000	0.000	0.000	0.000	0.000
86	A	364	TYR	0	0.010	-0.009	77.365	0.001	0.001	0.000	0.000	0.000	0.000
87	A	365	LEU	0	-0.013	0.002	75.482	0.001	0.001	0.000	0.000	0.000	0.000
88	A	366	ALA	0	0.058	0.034	73.870	0.001	0.001	0.000	0.000	0.000	0.000
89	A	367	GLU	-1	-0.885	-0.934	72.746	0.027	0.027	0.000	0.000	0.000	0.000
90	A	368	SER	0	-0.025	-0.021	70.793	0.001	0.001	0.000	0.000	0.000	0.000
91	A	369	ILE	0	0.024	0.017	69.122	0.001	0.001	0.000	0.000	0.000	0.000
92	A	370	ASN	0	-0.010	-0.014	67.988	0.001	0.001	0.000	0.000	0.000	0.000
93	A	371	LYS	1	0.869	0.929	66.994	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	372	ASP	-1	-0.839	-0.913	65.210	0.035	0.035	0.000	0.000	0.000	0.000
95	A	373	ILE	0	-0.056	-0.027	63.436	0.002	0.002	0.000	0.000	0.000	0.000
96	A	374	GLU	-1	-0.802	-0.878	62.214	0.031	0.031	0.000	0.000	0.000	0.000
97	A	375	GLU	-1	-0.950	-0.965	60.314	0.043	0.043	0.000	0.000	0.000	0.000
98	A	376	CYS	0	-0.078	-0.051	58.991	0.002	0.002	0.000	0.000	0.000	0.000
99	A	377	ASN	0	-0.049	-0.030	57.449	0.002	0.002	0.000	0.000	0.000	0.000
100	A	378	ALA	0	0.026	0.017	56.568	0.001	0.001	0.000	0.000	0.000	0.000
101	A	379	ILE	0	-0.014	-0.004	54.146	0.003	0.003	0.000	0.000	0.000	0.000
102	A	380	ILE	0	-0.040	-0.028	52.845	0.003	0.003	0.000	0.000	0.000	0.000
103	A	381	GLU	-1	-0.940	-0.969	51.685	0.039	0.039	0.000	0.000	0.000	0.000
104	A	382	GLN	0	-0.003	0.002	51.015	0.001	0.001	0.000	0.000	0.000	0.000
105	A	383	PHE	0	0.006	-0.011	45.507	0.004	0.004	0.000	0.000	0.000	0.000
106	A	384	ILE	0	-0.017	-0.014	47.060	0.003	0.003	0.000	0.000	0.000	0.000
107	A	385	ASP	-1	-0.804	-0.917	46.351	0.050	0.050	0.000	0.000	0.000	0.000
108	A	386	TYR	0	-0.048	-0.026	41.452	0.003	0.003	0.000	0.000	0.000	0.000
109	A	387	LEU	0	-0.049	-0.017	42.522	0.005	0.005	0.000	0.000	0.000	0.000
110	A	388	ARG	1	0.899	0.948	41.625	-0.044	-0.044	0.000	0.000	0.000	0.000
111	A	389	THR	0	-0.084	-0.051	40.904	0.002	0.002	0.000	0.000	0.000	0.000
112	A	390	GLY	0	-0.001	0.007	37.636	0.004	0.004	0.000	0.000	0.000	0.000
113	A	391	GLN	0	-0.084	-0.024	36.300	0.003	0.003	0.000	0.000	0.000	0.000
114	A	392	GLU	-1	-0.782	-0.883	35.695	0.072	0.072	0.000	0.000	0.000	0.000
115	A	393	MET	0	-0.017	-0.018	35.666	0.001	0.001	0.000	0.000	0.000	0.000
116	A	394	PRO	0	-0.003	-0.006	32.077	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	395	MET	0	-0.041	-0.001	34.734	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	396	GLU	-1	-0.847	-0.918	36.174	0.037	0.037	0.000	0.000	0.000	0.000
119	A	397	MET	0	-0.035	-0.044	38.098	0.006	0.006	0.000	0.000	0.000	0.000
120	A	398	ALA	0	0.023	0.008	40.009	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	399	ASP	-1	-0.765	-0.883	43.690	0.030	0.030	0.000	0.000	0.000	0.000
122	A	400	LEU	0	0.040	0.025	45.577	0.000	0.000	0.000	0.000	0.000	0.000
123	A	401	ASN	0	0.027	-0.013	47.799	0.000	0.000	0.000	0.000	0.000	0.000
124	A	402	ALA	0	-0.003	0.023	49.322	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	403	VAL	0	0.001	-0.004	47.213	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	404	LEU	0	-0.027	-0.013	49.944	0.000	0.000	0.000	0.000	0.000	0.000
127	A	405	GLY	0	0.008	0.004	52.357	0.000	0.000	0.000	0.000	0.000	0.000
128	A	406	GLU	-1	-0.866	-0.923	50.705	0.027	0.027	0.000	0.000	0.000	0.000
129	A	407	VAL	0	-0.074	-0.045	51.971	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	408	ILE	0	-0.040	0.007	54.949	0.000	0.000	0.000	0.000	0.000	0.000
131	A	409	ALA	0	-0.013	0.007	58.309	0.000	0.000	0.000	0.000	0.000	0.000
132	A	417	GLU	-1	-0.990	-1.001	65.999	0.027	0.027	0.000	0.000	0.000	0.000
133	A	418	ILE	0	0.011	-0.001	59.884	0.001	0.001	0.000	0.000	0.000	0.000
134	A	419	GLU	-1	-0.835	-0.896	62.447	0.029	0.029	0.000	0.000	0.000	0.000
135	A	420	THR	0	-0.016	-0.017	59.171	0.001	0.001	0.000	0.000	0.000	0.000
136	A	421	ALA	0	-0.034	-0.021	58.327	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	422	LEU	0	0.013	0.006	54.341	0.002	0.002	0.000	0.000	0.000	0.000
138	A	423	TYR	0	0.025	0.019	50.537	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	424	PRO	0	-0.049	-0.012	52.571	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	425	GLY	0	0.044	0.004	49.871	0.003	0.003	0.000	0.000	0.000	0.000
141	A	426	SER	0	-0.110	-0.063	49.182	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	427	ILE	0	-0.053	-0.025	42.238	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	428	GLU	-1	-0.870	-0.935	43.628	0.039	0.039	0.000	0.000	0.000	0.000
144	A	429	VAL	0	0.015	-0.005	39.834	0.003	0.003	0.000	0.000	0.000	0.000
145	A	430	LYS	1	0.814	0.911	33.650	-0.058	-0.058	0.000	0.000	0.000	0.000
146	A	431	MET	0	-0.017	-0.007	37.837	0.006	0.006	0.000	0.000	0.000	0.000
147	A	432	HIS	0	0.052	0.033	38.503	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	433	PRO	0	0.020	0.013	41.077	0.002	0.002	0.000	0.000	0.000	0.000
149	A	434	LEU	0	-0.005	-0.004	44.183	0.000	0.000	0.000	0.000	0.000	0.000
150	A	435	SER	0	-0.043	-0.018	41.134	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	436	ILE	0	0.069	0.035	42.331	0.001	0.001	0.000	0.000	0.000	0.000
152	A	437	LYS	1	0.819	0.897	45.820	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	438	ARG	1	0.894	0.964	43.163	-0.058	-0.058	0.000	0.000	0.000	0.000
154	A	439	ALA	0	0.010	0.004	46.179	0.000	0.000	0.000	0.000	0.000	0.000
155	A	440	VAL	0	0.058	0.019	48.298	0.000	0.000	0.000	0.000	0.000	0.000
156	A	441	ALA	0	0.003	0.009	51.281	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	442	ASN	0	-0.050	-0.039	50.463	0.001	0.001	0.000	0.000	0.000	0.000
158	A	443	MET	0	-0.023	-0.002	48.418	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	444	VAL	0	0.043	0.022	53.323	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	445	VAL	0	-0.010	0.001	55.619	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	446	ASN	0	-0.051	-0.037	54.967	0.000	0.000	0.000	0.000	0.000	0.000
162	A	447	ALA	0	-0.006	-0.014	57.022	0.000	0.000	0.000	0.000	0.000	0.000
163	A	448	ALA	0	0.029	0.031	58.942	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	449	ARG	1	0.875	0.938	57.365	-0.043	-0.043	0.000	0.000	0.000	0.000
165	A	450	TYR	0	-0.063	-0.039	59.667	0.000	0.000	0.000	0.000	0.000	0.000
166	A	451	GLY	0	0.076	0.025	62.140	0.000	0.000	0.000	0.000	0.000	0.000
167	A	452	ASN	0	-0.131	-0.089	63.326	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	453	GLY	0	-0.003	-0.010	66.021	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	454	TRP	0	-0.030	0.004	63.210	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	455	ILE	0	0.021	0.008	59.113	0.002	0.002	0.000	0.000	0.000	0.000
171	A	456	LYS	1	0.818	0.908	59.658	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	457	VAL	0	0.006	0.005	54.490	0.002	0.002	0.000	0.000	0.000	0.000
173	A	458	SER	0	-0.018	-0.011	54.958	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	459	SER	0	-0.007	-0.019	50.991	0.002	0.002	0.000	0.000	0.000	0.000
175	A	460	GLY	0	0.006	-0.010	50.536	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	461	THR	0	-0.011	-0.002	46.310	0.003	0.003	0.000	0.000	0.000	0.000
177	A	462	GLU	-1	-0.969	-1.035	45.319	0.063	0.063	0.000	0.000	0.000	0.000
178	A	463	PRO	0	-0.424	0.106	41.564	0.003	0.003	0.000	0.000	0.000	0.000
179	A	464	ASN	0	0.428	-0.004	40.223	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	465	ARG	1	0.927	0.960	40.471	-0.054	-0.054	0.000	0.000	0.000	0.000
181	A	466	ALA	0	-0.063	-0.072	42.454	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	467	TRP	0	-0.025	-0.014	44.813	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	468	PHE	0	0.027	0.024	45.496	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	469	GLN	0	0.045	0.024	49.594	0.005	0.005	0.000	0.000	0.000	0.000
185	A	470	VAL	0	-0.026	-0.009	52.296	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	471	GLU	-1	-0.953	-0.977	55.129	0.043	0.043	0.000	0.000	0.000	0.000
187	A	472	ASP	-1	-0.742	-0.852	58.078	0.039	0.039	0.000	0.000	0.000	0.000
188	A	473	ASP	-1	-0.878	-0.918	60.993	0.037	0.037	0.000	0.000	0.000	0.000
189	A	474	GLY	0	0.012	0.033	62.684	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	475	PRO	0	-0.081	-0.039	61.815	0.001	0.001	0.000	0.000	0.000	0.000
191	A	499	SER	0	-0.030	-0.032	51.795	0.001	0.001	0.000	0.000	0.000	0.000
192	A	500	GLY	0	0.108	0.050	53.599	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	501	THR	0	0.045	0.026	53.369	0.002	0.002	0.000	0.000	0.000	0.000
194	A	502	GLY	0	0.027	0.015	51.493	0.001	0.001	0.000	0.000	0.000	0.000
195	A	503	LEU	0	-0.016	-0.002	47.752	0.004	0.004	0.000	0.000	0.000	0.000
196	A	504	GLY	0	0.081	0.035	48.448	0.002	0.002	0.000	0.000	0.000	0.000
197	A	505	LEU	0	-0.002	-0.007	48.925	0.001	0.001	0.000	0.000	0.000	0.000
198	A	506	ALA	0	-0.010	0.006	45.183	0.003	0.003	0.000	0.000	0.000	0.000
199	A	507	ILE	0	-0.025	-0.007	44.268	0.004	0.004	0.000	0.000	0.000	0.000
200	A	508	VAL	0	0.000	0.002	44.386	0.001	0.001	0.000	0.000	0.000	0.000
201	A	509	GLN	0	-0.043	-0.035	41.331	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	510	ARG	1	0.831	0.907	37.245	-0.101	-0.101	0.000	0.000	0.000	0.000
203	A	511	ILE	0	0.001	-0.003	39.646	0.003	0.003	0.000	0.000	0.000	0.000
204	A	512	VAL	0	-0.011	-0.011	40.372	0.000	0.000	0.000	0.000	0.000	0.000
205	A	513	ASP	-1	-0.783	-0.860	37.291	0.109	0.109	0.000	0.000	0.000	0.000
206	A	514	ASN	0	-0.098	-0.052	35.855	0.013	0.013	0.000	0.000	0.000	0.000
207	A	515	HIS	0	-0.058	-0.024	35.334	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	516	ASN	0	-0.065	-0.027	32.484	0.005	0.005	0.000	0.000	0.000	0.000
209	A	517	GLY	0	0.036	0.028	35.781	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	518	MET	0	-0.039	-0.021	39.214	0.007	0.007	0.000	0.000	0.000	0.000
211	A	519	LEU	0	-0.012	-0.006	41.796	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	520	GLU	-1	-0.822	-0.897	45.170	0.067	0.067	0.000	0.000	0.000	0.000
213	A	521	LEU	0	-0.005	-0.008	48.081	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	522	GLY	0	0.020	-0.002	51.409	0.002	0.002	0.000	0.000	0.000	0.000
215	A	523	THR	0	-0.059	-0.005	54.506	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	524	SER	0	-0.049	-0.032	57.751	0.001	0.001	0.000	0.000	0.000	0.000
217	A	525	GLU	-1	-0.878	-0.937	60.230	0.037	0.037	0.000	0.000	0.000	0.000
218	A	526	ARG	1	0.752	0.854	63.674	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	527	GLY	0	0.035	0.039	62.854	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	528	GLY	0	0.024	0.003	60.836	0.002	0.002	0.000	0.000	0.000	0.000
221	A	529	LEU	0	0.001	0.000	55.198	0.002	0.002	0.000	0.000	0.000	0.000
222	A	530	SER	0	-0.004	0.006	55.062	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	531	ILE	0	0.012	-0.008	50.208	0.003	0.003	0.000	0.000	0.000	0.000
224	A	532	ARG	1	0.805	0.899	48.333	-0.059	-0.059	0.000	0.000	0.000	0.000
225	A	533	ALA	0	0.000	0.001	45.297	0.004	0.004	0.000	0.000	0.000	0.000
226	A	534	TRP	0	-0.061	-0.046	42.767	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	535	LEU	0	0.031	0.016	38.821	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:279:THR)