FMO DATABASE

FMODB ID: LZ359

Calculation Name: 4CTI-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CTI

Chain ID: B

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2591672.85517
FMO2-HF: Nuclear repulsion	2498167.811358
FMO2-HF: Total energy	-93505.043812
FMO2-MP2: Total energy	-93774.68899

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(B:281:THR)

Summations of interaction energy for fragment #1(B:281: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.
-6.292	-1.293	2.368	-2.579	-4.786	0.002

Interaction energy analysis for fragmet #1(B:281:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.016

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	B	283	PRO	0	0.034	0.007	2.833	-3.687	-1.070	0.544	-1.341	-1.819	0.006
4	B	284	ILE	0	0.057	0.030	2.348	-2.209	-0.739	1.308	-0.894	-1.884	-0.003
5	B	285	ILE	0	0.011	0.041	2.521	-0.503	0.346	0.517	-0.339	-1.027	-0.001
6	B	286	GLU	-1	-0.833	-0.878	5.724	0.937	0.937	0.000	0.000	0.000	0.000
7	B	287	LEU	0	-0.005	-0.010	7.844	0.048	0.048	0.000	0.000	0.000	0.000
8	B	288	SER	0	-0.028	-0.037	7.169	0.057	0.057	0.000	0.000	0.000	0.000
9	B	289	ASN	0	0.041	0.020	8.822	0.031	0.031	0.000	0.000	0.000	0.000
10	B	290	THR	0	-0.050	-0.026	11.735	0.091	0.091	0.000	0.000	0.000	0.000
11	B	291	PHE	0	-0.021	-0.019	12.812	0.053	0.053	0.000	0.000	0.000	0.000
12	B	292	ASP	-1	-0.889	-0.942	12.695	-0.477	-0.477	0.000	0.000	0.000	0.000
13	B	293	LYS	1	0.919	0.942	15.478	0.291	0.291	0.000	0.000	0.000	0.000
14	B	294	ILE	0	-0.051	-0.020	16.964	0.030	0.030	0.000	0.000	0.000	0.000
15	B	295	ALA	0	-0.065	-0.030	18.238	0.019	0.019	0.000	0.000	0.000	0.000
16	B	296	GLU	-1	-0.916	-0.960	19.920	-0.189	-0.189	0.000	0.000	0.000	0.000
17	B	297	GLY	0	0.066	0.025	22.002	0.010	0.010	0.000	0.000	0.000	0.000
18	B	298	ASN	0	0.012	0.002	20.843	0.033	0.033	0.000	0.000	0.000	0.000
19	B	299	LEU	0	-0.017	-0.018	21.357	0.000	0.000	0.000	0.000	0.000	0.000
20	B	300	GLU	-1	-0.850	-0.927	23.367	0.019	0.019	0.000	0.000	0.000	0.000
21	B	301	ALA	0	-0.074	-0.018	18.811	0.012	0.012	0.000	0.000	0.000	0.000
22	B	302	GLU	-1	-0.909	-0.949	17.712	0.117	0.117	0.000	0.000	0.000	0.000
23	B	303	VAL	0	-0.012	-0.002	13.787	-0.019	-0.019	0.000	0.000	0.000	0.000
24	B	304	PRO	0	0.013	0.015	11.368	0.059	0.059	0.000	0.000	0.000	0.000
25	B	305	HIS	0	-0.047	-0.063	9.238	0.179	0.179	0.000	0.000	0.000	0.000
26	B	306	GLN	0	0.027	-0.001	11.585	0.039	0.039	0.000	0.000	0.000	0.000
27	B	307	ASN	0	-0.058	-0.015	14.274	-0.024	-0.024	0.000	0.000	0.000	0.000
28	B	308	ARG	1	0.797	0.883	6.736	-1.890	-1.890	0.000	0.000	0.000	0.000
29	B	309	ALA	0	-0.010	-0.009	12.737	-0.070	-0.070	0.000	0.000	0.000	0.000
30	B	310	ASP	-1	-0.770	-0.870	7.654	1.436	1.436	0.000	0.000	0.000	0.000
31	B	311	GLU	-1	-0.841	-0.942	7.347	0.821	0.821	0.000	0.000	0.000	0.000
32	B	312	ILE	0	-0.031	-0.015	4.245	-0.216	-0.153	-0.001	-0.005	-0.056	0.000
33	B	313	GLY	0	0.055	0.045	8.073	-0.117	-0.117	0.000	0.000	0.000	0.000
34	B	314	ILE	0	-0.046	-0.018	11.653	-0.101	-0.101	0.000	0.000	0.000	0.000
35	B	315	LEU	0	0.027	0.018	8.101	-0.056	-0.056	0.000	0.000	0.000	0.000
36	B	316	ALA	0	0.075	0.080	11.040	-0.075	-0.075	0.000	0.000	0.000	0.000
37	B	317	LYS	1	0.971	0.980	12.482	-0.239	-0.239	0.000	0.000	0.000	0.000
38	B	318	SER	0	-0.163	-0.110	14.043	-0.039	-0.039	0.000	0.000	0.000	0.000
39	B	319	ILE	0	0.064	0.018	11.791	-0.017	-0.017	0.000	0.000	0.000	0.000
40	B	320	GLU	-1	-0.772	-0.857	15.881	0.061	0.061	0.000	0.000	0.000	0.000
41	B	321	ARG	1	0.893	0.939	18.099	-0.071	-0.071	0.000	0.000	0.000	0.000
42	B	322	LEU	0	-0.013	0.000	18.373	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	323	ARG	1	0.872	0.915	19.447	-0.038	-0.038	0.000	0.000	0.000	0.000
44	B	324	ARG	1	0.941	0.965	21.331	-0.095	-0.095	0.000	0.000	0.000	0.000
45	B	325	SER	0	-0.037	-0.015	23.776	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	326	LEU	0	0.007	0.001	22.221	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	327	LYS	1	0.866	0.930	25.305	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	328	GLN	0	-0.002	0.017	27.099	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	329	LEU	0	-0.016	-0.014	28.455	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	330	ALA	0	-0.035	-0.016	29.199	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	331	ASP	-1	-0.832	-0.922	30.903	-0.006	-0.006	0.000	0.000	0.000	0.000
52	B	332	ASP	-1	-0.903	-0.956	32.973	0.006	0.006	0.000	0.000	0.000	0.000
53	B	333	ARG	1	0.882	0.938	29.924	0.029	0.029	0.000	0.000	0.000	0.000
54	B	334	THR	0	0.029	0.020	34.243	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	335	LEU	0	-0.014	-0.007	36.800	0.000	0.000	0.000	0.000	0.000	0.000
56	B	336	LEU	0	-0.003	-0.012	38.887	0.000	0.000	0.000	0.000	0.000	0.000
57	B	337	MET	0	-0.007	0.020	38.860	0.000	0.000	0.000	0.000	0.000	0.000
58	B	338	ALA	0	0.005	0.025	41.017	0.000	0.000	0.000	0.000	0.000	0.000
59	B	339	GLY	0	-0.004	-0.008	42.893	0.000	0.000	0.000	0.000	0.000	0.000
60	B	340	VAL	0	0.048	0.017	44.420	0.000	0.000	0.000	0.000	0.000	0.000
61	B	341	SER	0	0.001	-0.024	44.257	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	342	HIS	0	-0.044	-0.030	46.899	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	343	ASP	-1	-0.918	-0.966	48.863	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	344	LEU	0	-0.049	-0.027	48.385	0.000	0.000	0.000	0.000	0.000	0.000
65	B	345	ARG	1	0.975	0.998	47.317	0.014	0.014	0.000	0.000	0.000	0.000
66	B	346	THR	0	-0.041	0.014	52.880	0.001	0.001	0.000	0.000	0.000	0.000
67	B	347	PRO	0	-0.077	-0.040	54.460	0.000	0.000	0.000	0.000	0.000	0.000
68	B	348	LEU	0	0.073	0.028	53.794	0.000	0.000	0.000	0.000	0.000	0.000
69	B	349	THR	0	0.000	-0.012	56.346	0.000	0.000	0.000	0.000	0.000	0.000
70	B	350	ARG	1	0.899	0.934	58.933	0.004	0.004	0.000	0.000	0.000	0.000
71	B	351	ILE	0	0.014	0.020	60.021	0.000	0.000	0.000	0.000	0.000	0.000
72	B	352	ARG	1	0.907	0.959	61.221	0.012	0.012	0.000	0.000	0.000	0.000
73	B	353	LEU	0	-0.038	-0.021	62.825	0.000	0.000	0.000	0.000	0.000	0.000
74	B	354	ALA	0	-0.031	-0.012	65.245	0.000	0.000	0.000	0.000	0.000	0.000
75	B	355	THR	0	-0.031	-0.061	65.652	0.000	0.000	0.000	0.000	0.000	0.000
76	B	356	GLU	-1	-0.888	-0.930	67.287	-0.010	-0.010	0.000	0.000	0.000	0.000
77	B	357	MET	0	-0.110	-0.050	69.880	0.001	0.001	0.000	0.000	0.000	0.000
78	B	358	MET	0	-0.055	0.001	70.412	0.000	0.000	0.000	0.000	0.000	0.000
79	B	359	SER	0	0.007	0.006	73.607	0.000	0.000	0.000	0.000	0.000	0.000
80	B	360	GLU	-1	-0.880	-0.956	76.078	-0.007	-0.007	0.000	0.000	0.000	0.000
81	B	361	GLN	0	-0.082	-0.044	78.084	0.000	0.000	0.000	0.000	0.000	0.000
82	B	362	ASP	-1	-0.910	-0.942	73.858	-0.009	-0.009	0.000	0.000	0.000	0.000
83	B	363	GLY	0	0.046	0.017	73.189	0.000	0.000	0.000	0.000	0.000	0.000
84	B	364	TYR	0	0.027	0.001	71.945	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	365	LEU	0	-0.011	0.001	70.324	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	366	ALA	0	0.058	0.021	68.588	0.000	0.000	0.000	0.000	0.000	0.000
87	B	367	GLU	-1	-0.923	-0.942	67.300	-0.015	-0.015	0.000	0.000	0.000	0.000
88	B	368	SER	0	-0.043	-0.030	66.042	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	369	ILE	0	0.052	0.027	63.899	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	370	ASN	0	0.011	0.024	62.673	0.000	0.000	0.000	0.000	0.000	0.000
91	B	371	LYS	1	0.894	0.950	61.585	0.016	0.016	0.000	0.000	0.000	0.000
92	B	372	ASP	-1	-0.858	-0.929	59.878	-0.018	-0.018	0.000	0.000	0.000	0.000
93	B	373	ILE	0	-0.059	-0.029	58.145	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	374	GLU	-1	-0.941	-0.980	56.941	-0.016	-0.016	0.000	0.000	0.000	0.000
95	B	375	GLU	-1	-0.948	-0.960	54.961	-0.024	-0.024	0.000	0.000	0.000	0.000
96	B	376	CYS	0	-0.071	-0.050	53.751	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	377	ASN	0	-0.007	-0.016	52.216	0.000	0.000	0.000	0.000	0.000	0.000
98	B	378	ALA	0	0.019	0.027	51.337	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	379	ILE	0	-0.016	0.000	48.674	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	380	ILE	0	-0.029	-0.031	47.614	-0.002	-0.002	0.000	0.000	0.000	0.000
101	B	381	GLU	-1	-0.864	-0.942	46.599	-0.020	-0.020	0.000	0.000	0.000	0.000
102	B	382	GLN	0	0.004	0.012	44.530	0.000	0.000	0.000	0.000	0.000	0.000
103	B	383	PHE	0	-0.055	-0.043	41.197	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	384	ILE	0	-0.023	-0.019	41.752	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	385	ASP	-1	-0.924	-0.963	41.420	-0.032	-0.032	0.000	0.000	0.000	0.000
106	B	386	TYR	0	-0.056	-0.043	34.579	-0.003	-0.003	0.000	0.000	0.000	0.000
107	B	387	LEU	0	-0.016	-0.021	36.693	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	388	ARG	1	0.906	0.985	36.937	0.027	0.027	0.000	0.000	0.000	0.000
109	B	389	THR	0	-0.102	-0.068	35.722	-0.001	-0.001	0.000	0.000	0.000	0.000
110	B	390	GLY	0	0.043	0.034	32.162	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	391	GLN	0	-0.081	-0.039	28.498	0.004	0.004	0.000	0.000	0.000	0.000
112	B	392	GLU	-1	-0.849	-0.911	26.175	-0.085	-0.085	0.000	0.000	0.000	0.000
113	B	393	MET	0	-0.022	-0.019	23.878	0.006	0.006	0.000	0.000	0.000	0.000
114	B	394	PRO	0	-0.072	-0.027	23.138	-0.014	-0.014	0.000	0.000	0.000	0.000
115	B	395	MET	0	-0.027	0.013	22.570	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	396	GLU	-1	-0.936	-0.955	23.019	-0.141	-0.141	0.000	0.000	0.000	0.000
117	B	397	MET	0	-0.054	-0.034	21.501	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	398	ALA	0	0.002	0.013	25.512	0.005	0.005	0.000	0.000	0.000	0.000
119	B	399	ASP	-1	-0.793	-0.927	29.271	-0.127	-0.127	0.000	0.000	0.000	0.000
120	B	400	LEU	0	0.029	-0.020	31.734	0.008	0.008	0.000	0.000	0.000	0.000
121	B	401	ASN	0	-0.023	-0.010	33.626	0.012	0.012	0.000	0.000	0.000	0.000
122	B	402	ALA	0	-0.021	0.012	34.796	0.006	0.006	0.000	0.000	0.000	0.000
123	B	403	VAL	0	0.008	-0.005	34.033	0.006	0.006	0.000	0.000	0.000	0.000
124	B	404	LEU	0	-0.006	-0.001	36.815	0.006	0.006	0.000	0.000	0.000	0.000
125	B	405	GLY	0	0.025	0.014	39.076	0.005	0.005	0.000	0.000	0.000	0.000
126	B	406	GLU	-1	-0.901	-0.941	37.471	-0.076	-0.076	0.000	0.000	0.000	0.000
127	B	407	VAL	0	-0.058	-0.029	39.643	0.004	0.004	0.000	0.000	0.000	0.000
128	B	408	ILE	0	0.011	0.011	42.397	0.003	0.003	0.000	0.000	0.000	0.000
129	B	409	ALA	0	-0.045	-0.004	44.589	0.003	0.003	0.000	0.000	0.000	0.000
130	B	410	ALA	0	-0.087	-0.049	45.796	0.001	0.001	0.000	0.000	0.000	0.000
131	B	411	GLU	-1	-0.892	-0.905	47.747	-0.041	-0.041	0.000	0.000	0.000	0.000
132	B	412	SER	0	-0.137	-0.096	49.882	0.001	0.001	0.000	0.000	0.000	0.000
133	B	413	GLY	0	0.091	0.033	51.811	0.001	0.001	0.000	0.000	0.000	0.000
134	B	414	TYR	0	-0.117	-0.071	54.234	0.001	0.001	0.000	0.000	0.000	0.000
135	B	415	GLU	-1	-0.867	-0.905	57.580	-0.032	-0.032	0.000	0.000	0.000	0.000
136	B	416	ARG	1	0.754	0.888	55.695	0.037	0.037	0.000	0.000	0.000	0.000
137	B	417	GLU	-1	-0.855	-0.927	53.844	-0.046	-0.046	0.000	0.000	0.000	0.000
138	B	418	ILE	0	-0.036	-0.018	47.510	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	419	GLU	-1	-0.906	-0.940	49.982	-0.049	-0.049	0.000	0.000	0.000	0.000
140	B	420	THR	0	-0.034	-0.031	45.195	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	421	ALA	0	-0.040	-0.022	44.899	0.001	0.001	0.000	0.000	0.000	0.000
142	B	422	LEU	0	0.003	-0.001	40.375	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	423	TYR	0	0.051	0.031	33.788	0.002	0.002	0.000	0.000	0.000	0.000
144	B	424	PRO	0	-0.126	-0.065	37.141	0.000	0.000	0.000	0.000	0.000	0.000
145	B	425	GLY	0	0.056	0.001	37.527	0.003	0.003	0.000	0.000	0.000	0.000
146	B	426	SER	0	-0.011	-0.009	33.167	0.001	0.001	0.000	0.000	0.000	0.000
147	B	427	ILE	0	-0.025	0.000	30.695	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	428	GLU	-1	-0.899	-0.929	27.321	-0.169	-0.169	0.000	0.000	0.000	0.000
149	B	429	VAL	0	-0.013	-0.002	26.063	-0.010	-0.010	0.000	0.000	0.000	0.000
150	B	430	LYS	1	0.977	0.983	19.615	0.251	0.251	0.000	0.000	0.000	0.000
151	B	431	MET	0	-0.023	-0.012	24.652	0.009	0.009	0.000	0.000	0.000	0.000
152	B	432	HIS	0	0.101	0.038	27.007	-0.004	-0.004	0.000	0.000	0.000	0.000
153	B	433	PRO	0	0.024	0.010	29.400	0.008	0.008	0.000	0.000	0.000	0.000
154	B	434	LEU	0	0.004	-0.005	32.539	0.005	0.005	0.000	0.000	0.000	0.000
155	B	435	SER	0	0.020	0.023	31.921	0.006	0.006	0.000	0.000	0.000	0.000
156	B	436	ILE	0	0.047	0.010	31.088	0.005	0.005	0.000	0.000	0.000	0.000
157	B	437	LYS	1	0.848	0.914	34.780	0.082	0.082	0.000	0.000	0.000	0.000
158	B	438	ARG	1	0.926	0.953	37.558	0.054	0.054	0.000	0.000	0.000	0.000
159	B	439	ALA	0	-0.017	0.005	36.508	0.004	0.004	0.000	0.000	0.000	0.000
160	B	440	VAL	0	0.056	0.012	37.957	0.003	0.003	0.000	0.000	0.000	0.000
161	B	441	ALA	0	0.012	0.014	40.410	0.003	0.003	0.000	0.000	0.000	0.000
162	B	442	ASN	0	-0.023	-0.018	41.720	0.004	0.004	0.000	0.000	0.000	0.000
163	B	443	MET	0	-0.063	-0.031	40.100	0.001	0.001	0.000	0.000	0.000	0.000
164	B	444	VAL	0	0.048	0.030	43.803	0.002	0.002	0.000	0.000	0.000	0.000
165	B	445	VAL	0	0.038	0.026	46.313	0.002	0.002	0.000	0.000	0.000	0.000
166	B	446	ASN	0	-0.044	-0.031	46.643	0.004	0.004	0.000	0.000	0.000	0.000
167	B	447	ALA	0	0.038	0.014	47.689	0.002	0.002	0.000	0.000	0.000	0.000
168	B	448	ALA	0	0.027	0.033	49.429	0.001	0.001	0.000	0.000	0.000	0.000
169	B	449	ARG	1	0.816	0.910	48.490	0.037	0.037	0.000	0.000	0.000	0.000
170	B	450	TYR	0	-0.080	-0.050	50.857	0.002	0.002	0.000	0.000	0.000	0.000
171	B	451	GLY	0	0.051	0.027	53.039	0.001	0.001	0.000	0.000	0.000	0.000
172	B	452	ASN	0	-0.071	-0.035	53.917	0.000	0.000	0.000	0.000	0.000	0.000
173	B	453	GLY	0	0.087	0.015	56.227	0.001	0.001	0.000	0.000	0.000	0.000
174	B	454	TRP	0	-0.097	-0.030	50.558	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	455	ILE	0	0.051	0.020	47.823	0.000	0.000	0.000	0.000	0.000	0.000
176	B	456	LYS	1	0.822	0.908	44.125	0.063	0.063	0.000	0.000	0.000	0.000
177	B	457	VAL	0	0.020	0.005	42.118	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	458	SER	0	-0.047	-0.019	41.757	0.001	0.001	0.000	0.000	0.000	0.000
179	B	459	SER	0	0.021	-0.003	37.001	0.000	0.000	0.000	0.000	0.000	0.000
180	B	460	GLY	0	0.019	0.001	36.342	0.003	0.003	0.000	0.000	0.000	0.000
181	B	461	THR	0	-0.018	-0.018	31.876	-0.008	-0.008	0.000	0.000	0.000	0.000
182	B	462	GLU	-1	-0.899	-0.938	31.367	-0.098	-0.098	0.000	0.000	0.000	0.000
183	B	463	PRO	0	-0.045	-0.033	28.809	-0.007	-0.007	0.000	0.000	0.000	0.000
184	B	464	ASN	0	-0.037	-0.025	24.392	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	465	ARG	1	0.908	0.968	26.650	0.109	0.109	0.000	0.000	0.000	0.000
186	B	466	ALA	0	0.072	0.054	29.258	0.008	0.008	0.000	0.000	0.000	0.000
187	B	467	TRP	0	0.006	-0.001	31.285	0.004	0.004	0.000	0.000	0.000	0.000
188	B	468	PHE	0	0.018	0.007	34.623	0.001	0.001	0.000	0.000	0.000	0.000
189	B	469	GLN	0	0.002	-0.018	37.427	0.004	0.004	0.000	0.000	0.000	0.000
190	B	470	VAL	0	-0.015	0.006	40.686	0.000	0.000	0.000	0.000	0.000	0.000
191	B	471	GLU	-1	-0.820	-0.878	43.918	-0.058	-0.058	0.000	0.000	0.000	0.000
192	B	472	ASP	-1	-0.796	-0.900	47.158	-0.044	-0.044	0.000	0.000	0.000	0.000
193	B	473	ASP	-1	-0.866	-0.948	50.657	-0.040	-0.040	0.000	0.000	0.000	0.000
194	B	474	GLY	0	0.030	0.035	53.089	0.002	0.002	0.000	0.000	0.000	0.000
195	B	475	PRO	0	-0.084	-0.043	53.643	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	476	GLY	0	0.062	0.030	51.324	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	477	ILE	0	-0.055	-0.041	47.922	0.002	0.002	0.000	0.000	0.000	0.000
198	B	478	ALA	0	-0.026	-0.011	50.695	0.000	0.000	0.000	0.000	0.000	0.000
199	B	479	PRO	0	-0.017	-0.013	51.926	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	480	GLU	-1	-0.955	-0.964	50.153	-0.033	-0.033	0.000	0.000	0.000	0.000
201	B	481	GLN	0	-0.011	0.002	44.326	0.001	0.001	0.000	0.000	0.000	0.000
202	B	501	THR	0	-0.001	-0.022	44.649	0.000	0.000	0.000	0.000	0.000	0.000
203	B	502	GLY	0	0.038	0.031	46.893	0.001	0.001	0.000	0.000	0.000	0.000
204	B	503	LEU	0	0.032	0.012	43.342	-0.002	-0.002	0.000	0.000	0.000	0.000
205	B	504	GLY	0	0.023	0.012	43.120	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	505	LEU	0	0.083	0.021	41.994	-0.003	-0.003	0.000	0.000	0.000	0.000
207	B	506	ALA	0	0.024	0.032	40.572	-0.003	-0.003	0.000	0.000	0.000	0.000
208	B	507	ILE	0	-0.046	-0.018	38.613	-0.003	-0.003	0.000	0.000	0.000	0.000
209	B	508	VAL	0	-0.015	-0.004	37.299	-0.004	-0.004	0.000	0.000	0.000	0.000
210	B	509	GLN	0	-0.039	-0.037	34.806	-0.003	-0.003	0.000	0.000	0.000	0.000
211	B	510	ARG	1	0.960	0.982	33.678	0.044	0.044	0.000	0.000	0.000	0.000
212	B	511	ILE	0	-0.031	-0.009	32.727	-0.005	-0.005	0.000	0.000	0.000	0.000
213	B	512	VAL	0	-0.020	-0.004	31.563	-0.009	-0.009	0.000	0.000	0.000	0.000
214	B	513	ASP	-1	-0.852	-0.907	30.556	-0.082	-0.082	0.000	0.000	0.000	0.000
215	B	514	ASN	0	-0.046	-0.012	28.579	-0.004	-0.004	0.000	0.000	0.000	0.000
216	B	515	HIS	0	-0.086	-0.050	26.564	-0.012	-0.012	0.000	0.000	0.000	0.000
217	B	516	ASN	0	-0.066	-0.038	22.631	-0.003	-0.003	0.000	0.000	0.000	0.000
218	B	517	GLY	0	0.020	0.015	26.576	-0.009	-0.009	0.000	0.000	0.000	0.000
219	B	518	MET	0	-0.050	-0.023	29.504	0.003	0.003	0.000	0.000	0.000	0.000
220	B	519	LEU	0	0.008	0.005	32.681	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	520	GLU	-1	-0.906	-0.938	36.347	-0.073	-0.073	0.000	0.000	0.000	0.000
222	B	521	LEU	0	0.009	-0.002	38.944	0.000	0.000	0.000	0.000	0.000	0.000
223	B	522	GLY	0	0.027	0.005	42.711	0.000	0.000	0.000	0.000	0.000	0.000
224	B	523	THR	0	0.001	0.011	45.309	0.002	0.002	0.000	0.000	0.000	0.000
225	B	524	SER	0	-0.010	-0.033	46.669	0.001	0.001	0.000	0.000	0.000	0.000
226	B	525	GLU	-1	-0.869	-0.909	46.148	-0.053	-0.053	0.000	0.000	0.000	0.000
227	B	526	ARG	1	0.741	0.842	45.612	0.055	0.055	0.000	0.000	0.000	0.000
228	B	527	GLY	0	-0.006	0.021	51.423	0.001	0.001	0.000	0.000	0.000	0.000
229	B	528	GLY	0	0.015	0.023	51.522	0.001	0.001	0.000	0.000	0.000	0.000
230	B	529	LEU	0	-0.003	0.001	46.457	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	530	SER	0	-0.020	-0.018	44.344	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	531	ILE	0	-0.021	0.000	40.360	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	532	ARG	1	0.847	0.909	37.172	0.077	0.077	0.000	0.000	0.000	0.000
234	B	533	ALA	0	0.005	0.011	34.880	0.001	0.001	0.000	0.000	0.000	0.000
235	B	534	TRP	0	-0.044	-0.026	31.469	-0.006	-0.006	0.000	0.000	0.000	0.000
236	B	535	LEU	0	0.009	-0.009	28.583	0.000	0.000	0.000	0.000	0.000	0.000
237	B	536	PRO	0	-0.007	0.004	23.629	-0.005	-0.005	0.000	0.000	0.000	0.000
238	B	537	VAL	0	-0.018	-0.005	21.810	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:281:THR)