FMO DATABASE

FMODB ID: YV682

Calculation Name: 2PSO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PSO

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y3M8

Base Structure: X-ray

Registration Date: 2023-09-20

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2198516.58504
FMO2-HF: Nuclear repulsion	2119585.547586
FMO2-HF: Total energy	-78931.037454
FMO2-MP2: Total energy	-79160.394457

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:908:THR)

Summations of interaction energy for fragment #1(A:908: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.
-0.74	2.404	-0.016	-1.462	-1.667	0.004

Interaction energy analysis for fragmet #1(A:908:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / 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	A	910	LEU	0	0.032	-0.004	3.570	-0.820	2.256	-0.015	-1.458	-1.604	0.004
4	A	911	ASN	0	0.008	0.021	4.811	-0.984	-0.916	-0.001	-0.004	-0.063	0.000
5	A	912	HIS	0	0.023	0.006	7.128	0.267	0.267	0.000	0.000	0.000	0.000
6	A	913	LEU	0	0.062	0.030	9.436	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	914	ILE	0	0.028	0.023	12.124	0.066	0.066	0.000	0.000	0.000	0.000
8	A	915	GLN	0	0.012	0.006	12.664	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	916	GLY	0	0.010	0.002	13.567	0.024	0.024	0.000	0.000	0.000	0.000
10	A	917	LEU	0	0.048	0.010	15.097	0.043	0.043	0.000	0.000	0.000	0.000
11	A	918	GLN	0	-0.037	-0.018	17.270	0.020	0.020	0.000	0.000	0.000	0.000
12	A	919	LYS	1	0.809	0.905	17.839	0.290	0.290	0.000	0.000	0.000	0.000
13	A	920	GLU	-1	-0.855	-0.926	19.493	-0.277	-0.277	0.000	0.000	0.000	0.000
14	A	921	ALA	0	0.003	-0.009	21.190	0.023	0.023	0.000	0.000	0.000	0.000
15	A	922	LYS	1	0.957	0.963	20.744	0.243	0.243	0.000	0.000	0.000	0.000
16	A	923	GLU	-1	-0.865	-0.926	23.266	-0.191	-0.191	0.000	0.000	0.000	0.000
17	A	924	LYS	1	0.932	0.986	23.650	0.227	0.227	0.000	0.000	0.000	0.000
18	A	925	PHE	0	-0.015	-0.001	27.646	0.013	0.013	0.000	0.000	0.000	0.000
19	A	926	LYS	1	0.972	0.979	29.607	0.128	0.128	0.000	0.000	0.000	0.000
20	A	927	GLY	0	-0.017	-0.002	32.228	0.007	0.007	0.000	0.000	0.000	0.000
21	A	928	TRP	0	-0.031	-0.025	32.026	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	929	VAL	0	0.008	0.001	26.382	0.000	0.000	0.000	0.000	0.000	0.000
23	A	930	THR	0	0.011	0.006	29.806	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	931	CYS	0	-0.060	-0.023	28.247	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	932	SER	0	0.027	0.022	27.920	0.008	0.008	0.000	0.000	0.000	0.000
26	A	933	SER	0	0.001	-0.022	29.651	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	934	THR	0	-0.009	0.004	32.113	0.003	0.003	0.000	0.000	0.000	0.000
28	A	935	ASP	-1	-0.848	-0.930	34.463	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	936	ASN	0	-0.013	-0.009	37.924	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	937	THR	0	0.033	0.028	36.635	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	938	ASP	-1	-0.918	-0.949	36.097	-0.062	-0.062	0.000	0.000	0.000	0.000
32	A	939	LEU	0	-0.020	0.001	31.257	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	940	ALA	0	-0.042	-0.041	31.601	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	941	PHE	0	-0.013	-0.007	25.292	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	942	LYS	1	0.969	0.993	31.036	0.094	0.094	0.000	0.000	0.000	0.000
36	A	943	LYS	1	0.858	0.946	25.562	0.170	0.170	0.000	0.000	0.000	0.000
37	A	944	VAL	0	0.046	0.007	30.367	0.003	0.003	0.000	0.000	0.000	0.000
38	A	945	GLY	0	-0.034	-0.011	31.327	0.002	0.002	0.000	0.000	0.000	0.000
39	A	946	ASP	-1	-0.879	-0.949	32.345	-0.101	-0.101	0.000	0.000	0.000	0.000
40	A	947	GLY	0	0.057	0.047	31.465	0.002	0.002	0.000	0.000	0.000	0.000
41	A	948	ASN	0	-0.005	-0.012	31.669	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	949	PRO	0	-0.005	0.000	27.034	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	950	LEU	0	-0.010	0.015	28.452	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	951	LYS	1	0.870	0.944	24.231	0.172	0.172	0.000	0.000	0.000	0.000
45	A	952	LEU	0	0.008	0.021	31.052	0.005	0.005	0.000	0.000	0.000	0.000
46	A	953	TRP	0	0.002	-0.019	28.120	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	954	LYS	1	0.950	0.969	34.554	0.078	0.078	0.000	0.000	0.000	0.000
48	A	955	ALA	0	-0.001	0.014	36.125	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	956	SER	0	-0.005	-0.015	37.969	0.002	0.002	0.000	0.000	0.000	0.000
50	A	957	VAL	0	0.037	0.021	40.385	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	958	GLU	-1	-0.978	-0.976	43.124	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	959	VAL	0	0.013	-0.018	46.420	0.001	0.001	0.000	0.000	0.000	0.000
53	A	960	GLU	-1	-0.864	-0.935	48.994	-0.028	-0.028	0.000	0.000	0.000	0.000
54	A	961	ALA	0	0.029	0.013	52.354	0.001	0.001	0.000	0.000	0.000	0.000
55	A	962	PRO	0	0.014	0.035	53.622	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	963	PRO	0	0.053	0.014	53.405	0.000	0.000	0.000	0.000	0.000	0.000
57	A	964	SER	0	0.042	-0.002	54.286	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	965	VAL	0	0.007	0.022	55.512	0.000	0.000	0.000	0.000	0.000	0.000
59	A	966	VAL	0	0.041	0.021	49.769	0.000	0.000	0.000	0.000	0.000	0.000
60	A	967	LEU	0	-0.008	-0.002	51.678	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	968	ASN	0	0.011	0.010	53.174	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	969	ARG	1	0.846	0.910	50.688	0.031	0.031	0.000	0.000	0.000	0.000
63	A	970	VAL	0	-0.010	0.001	47.949	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	971	LEU	0	-0.086	-0.038	50.354	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	972	ARG	1	0.799	0.851	52.871	0.033	0.033	0.000	0.000	0.000	0.000
66	A	973	GLU	-1	-0.851	-0.890	53.416	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	974	ARG	1	0.914	0.967	43.272	0.048	0.048	0.000	0.000	0.000	0.000
68	A	975	HIS	0	0.021	0.011	49.128	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	976	LEU	0	-0.024	-0.018	50.967	0.001	0.001	0.000	0.000	0.000	0.000
70	A	977	TRP	0	-0.108	-0.064	44.364	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	978	ASP	-1	-0.847	-0.938	44.130	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	979	GLU	-1	-0.912	-0.943	43.702	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	980	ASP	-1	-0.903	-0.953	41.158	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	981	PHE	0	-0.090	-0.048	44.738	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	982	VAL	0	0.035	0.011	47.218	0.002	0.002	0.000	0.000	0.000	0.000
76	A	983	GLN	0	0.005	-0.004	49.451	0.000	0.000	0.000	0.000	0.000	0.000
77	A	984	TRP	0	-0.027	-0.003	51.014	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	985	LYS	1	0.938	0.977	53.110	0.034	0.034	0.000	0.000	0.000	0.000
79	A	986	VAL	0	-0.009	-0.002	54.757	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	987	VAL	0	-0.066	-0.048	54.293	0.001	0.001	0.000	0.000	0.000	0.000
81	A	988	GLU	-1	-0.813	-0.893	57.270	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	989	THR	0	-0.051	-0.030	58.261	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	990	LEU	0	-0.004	0.012	56.580	0.000	0.000	0.000	0.000	0.000	0.000
84	A	991	ASP	-1	-0.837	-0.935	60.190	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	992	ARG	1	0.919	0.956	61.214	0.030	0.030	0.000	0.000	0.000	0.000
86	A	993	GLN	0	-0.086	-0.052	58.140	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	994	THR	0	0.023	0.023	55.829	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	995	GLU	-1	-0.721	-0.853	54.835	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	996	ILE	0	0.058	0.044	52.767	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	997	TYR	0	-0.054	-0.018	50.490	0.001	0.001	0.000	0.000	0.000	0.000
91	A	998	GLN	0	0.055	0.014	50.119	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	999	TYR	0	-0.020	-0.023	44.009	0.002	0.002	0.000	0.000	0.000	0.000
93	A	1000	VAL	0	0.012	0.023	45.346	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	1001	LEU	0	-0.060	-0.023	41.054	0.001	0.001	0.000	0.000	0.000	0.000
95	A	1002	ASN	0	0.062	0.021	42.637	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	1003	SER	0	-0.046	-0.051	37.592	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	1004	MET	0	-0.002	0.011	35.709	0.002	0.002	0.000	0.000	0.000	0.000
98	A	1005	ALA	0	0.027	0.012	34.210	0.003	0.003	0.000	0.000	0.000	0.000
99	A	1006	PRO	0	0.019	0.015	35.825	0.000	0.000	0.000	0.000	0.000	0.000
100	A	1007	HIS	0	-0.024	-0.012	31.976	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	1008	PRO	0	0.041	0.025	36.931	0.004	0.004	0.000	0.000	0.000	0.000
102	A	1009	SER	0	-0.004	0.026	39.174	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	1010	ARG	1	0.850	0.927	37.295	0.056	0.056	0.000	0.000	0.000	0.000
104	A	1011	ASP	-1	-0.778	-0.895	41.015	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	1012	PHE	0	-0.067	-0.053	40.362	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	1013	VAL	0	0.042	0.017	45.753	0.003	0.003	0.000	0.000	0.000	0.000
107	A	1014	VAL	0	-0.059	-0.023	46.132	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	1015	LEU	0	0.079	0.066	48.885	0.002	0.002	0.000	0.000	0.000	0.000
109	A	1016	ARG	1	0.860	0.908	49.890	0.039	0.039	0.000	0.000	0.000	0.000
110	A	1017	THR	0	-0.008	0.008	51.599	0.002	0.002	0.000	0.000	0.000	0.000
111	A	1018	TRP	0	0.009	-0.004	52.402	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	1019	LYS	1	0.890	0.944	54.398	0.039	0.039	0.000	0.000	0.000	0.000
113	A	1020	THR	0	0.037	-0.010	55.258	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	1021	ASP	-1	-0.950	-0.958	57.762	-0.033	-0.033	0.000	0.000	0.000	0.000
115	A	1022	LEU	0	0.030	0.025	53.160	0.000	0.000	0.000	0.000	0.000	0.000
116	A	1023	PRO	0	0.016	0.000	55.164	0.001	0.001	0.000	0.000	0.000	0.000
117	A	1024	LYS	1	0.922	0.944	51.721	0.040	0.040	0.000	0.000	0.000	0.000
118	A	1025	GLY	0	0.055	0.025	55.375	0.000	0.000	0.000	0.000	0.000	0.000
119	A	1026	MET	0	-0.023	0.003	50.035	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	1027	CYS	0	-0.045	-0.004	52.568	0.002	0.002	0.000	0.000	0.000	0.000
121	A	1028	THR	0	-0.006	-0.007	49.833	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	1029	LEU	0	-0.015	-0.001	49.104	0.002	0.002	0.000	0.000	0.000	0.000
123	A	1030	VAL	0	-0.006	0.007	47.537	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	1031	SER	0	-0.046	-0.041	45.896	0.003	0.003	0.000	0.000	0.000	0.000
125	A	1032	LEU	0	0.034	0.034	44.905	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	1033	SER	0	-0.007	0.001	43.865	0.002	0.002	0.000	0.000	0.000	0.000
127	A	1034	VAL	0	-0.014	-0.002	45.823	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	1035	GLU	-1	-0.984	-0.996	47.641	-0.052	-0.052	0.000	0.000	0.000	0.000
129	A	1036	HIS	0	0.012	-0.033	50.268	0.000	0.000	0.000	0.000	0.000	0.000
130	A	1037	GLU	-1	-0.904	-0.941	53.737	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	1038	GLU	-1	-0.952	-0.972	56.154	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	1039	ALA	0	-0.061	-0.015	51.846	0.001	0.001	0.000	0.000	0.000	0.000
133	A	1040	GLN	0	0.006	-0.021	51.392	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	1041	LEU	0	-0.041	-0.042	45.105	0.000	0.000	0.000	0.000	0.000	0.000
135	A	1042	LEU	0	-0.025	0.009	48.931	0.001	0.001	0.000	0.000	0.000	0.000
136	A	1043	GLY	0	0.018	0.003	46.687	0.001	0.001	0.000	0.000	0.000	0.000
137	A	1044	GLY	0	-0.046	0.003	42.510	0.000	0.000	0.000	0.000	0.000	0.000
138	A	1045	VAL	0	-0.004	-0.010	37.949	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	1046	ARG	1	0.898	0.959	41.202	0.048	0.048	0.000	0.000	0.000	0.000
140	A	1047	ALA	0	-0.016	-0.003	39.348	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	1048	VAL	0	0.014	-0.006	39.103	0.002	0.002	0.000	0.000	0.000	0.000
142	A	1049	VAL	0	-0.035	-0.029	39.428	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	1050	MET	0	-0.046	-0.017	36.146	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1051	ASP	-1	-0.819	-0.902	39.507	-0.074	-0.074	0.000	0.000	0.000	0.000
145	A	1052	SER	0	-0.012	-0.018	40.614	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	1053	GLN	0	0.014	0.013	42.110	0.004	0.004	0.000	0.000	0.000	0.000
147	A	1054	TYR	0	-0.060	-0.068	43.481	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	1055	LEU	0	-0.019	-0.019	44.662	0.001	0.001	0.000	0.000	0.000	0.000
149	A	1056	ILE	0	0.004	0.014	46.937	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	1057	GLU	-1	-0.911	-0.961	46.909	-0.046	-0.046	0.000	0.000	0.000	0.000
151	A	1058	PRO	0	-0.005	0.000	50.899	0.000	0.000	0.000	0.000	0.000	0.000
152	A	1059	CYS	0	-0.028	-0.013	49.702	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1060	GLY	0	0.028	0.025	51.956	0.001	0.001	0.000	0.000	0.000	0.000
154	A	1061	SER	0	-0.033	-0.030	54.259	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1062	GLY	0	-0.001	-0.003	57.023	0.001	0.001	0.000	0.000	0.000	0.000
156	A	1063	LYS	1	0.913	0.986	51.755	0.028	0.028	0.000	0.000	0.000	0.000
157	A	1064	SER	0	-0.005	-0.032	50.800	0.000	0.000	0.000	0.000	0.000	0.000
158	A	1065	ARG	1	0.957	1.000	41.217	0.049	0.049	0.000	0.000	0.000	0.000
159	A	1066	LEU	0	-0.005	0.005	44.788	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1067	THR	0	-0.023	-0.031	41.203	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	1068	HIS	1	0.873	0.936	40.949	0.062	0.062	0.000	0.000	0.000	0.000
162	A	1069	ILE	0	-0.033	-0.023	38.384	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	1070	CYS	0	-0.036	-0.003	37.991	0.002	0.002	0.000	0.000	0.000	0.000
164	A	1071	ARG	1	0.857	0.910	32.818	0.100	0.100	0.000	0.000	0.000	0.000
165	A	1072	ILE	0	-0.002	0.002	35.915	0.003	0.003	0.000	0.000	0.000	0.000
166	A	1073	ASP	-1	-0.909	-0.949	34.795	-0.100	-0.100	0.000	0.000	0.000	0.000
167	A	1074	LEU	0	-0.019	-0.024	33.512	0.005	0.005	0.000	0.000	0.000	0.000
168	A	1075	LYS	1	0.991	0.996	34.321	0.071	0.071	0.000	0.000	0.000	0.000
169	A	1076	GLY	0	0.008	0.013	32.271	0.004	0.004	0.000	0.000	0.000	0.000
170	A	1077	HIS	0	-0.015	0.005	29.330	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	1078	SER	0	0.010	-0.006	23.188	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	1079	PRO	0	0.088	0.022	23.970	0.006	0.006	0.000	0.000	0.000	0.000
173	A	1080	GLU	-1	-0.974	-0.981	19.807	-0.240	-0.240	0.000	0.000	0.000	0.000
174	A	1081	TRP	0	-0.007	-0.006	22.787	0.001	0.001	0.000	0.000	0.000	0.000
175	A	1082	TYR	0	0.026	0.016	25.839	0.001	0.001	0.000	0.000	0.000	0.000
176	A	1083	SER	0	-0.023	0.000	21.995	0.004	0.004	0.000	0.000	0.000	0.000
177	A	1084	LYS	1	0.908	0.913	23.841	0.121	0.121	0.000	0.000	0.000	0.000
178	A	1085	GLY	0	0.044	0.023	26.242	0.009	0.009	0.000	0.000	0.000	0.000
179	A	1086	PHE	0	0.053	0.026	28.104	0.008	0.008	0.000	0.000	0.000	0.000
180	A	1087	GLY	0	0.063	0.023	30.199	0.006	0.006	0.000	0.000	0.000	0.000
181	A	1088	HIS	0	0.008	0.001	28.311	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	1089	LEU	0	0.024	0.023	32.323	0.006	0.006	0.000	0.000	0.000	0.000
183	A	1090	CYS	0	-0.024	-0.011	34.755	0.005	0.005	0.000	0.000	0.000	0.000
184	A	1091	ALA	0	-0.007	-0.014	35.061	0.004	0.004	0.000	0.000	0.000	0.000
185	A	1092	ALA	0	0.045	0.020	36.564	0.004	0.004	0.000	0.000	0.000	0.000
186	A	1093	GLU	-1	-0.879	-0.902	38.235	-0.053	-0.053	0.000	0.000	0.000	0.000
187	A	1094	VAL	0	-0.009	-0.021	40.081	0.003	0.003	0.000	0.000	0.000	0.000
188	A	1095	ALA	0	0.027	0.026	40.137	0.002	0.002	0.000	0.000	0.000	0.000
189	A	1096	ARG	1	0.927	0.982	40.129	0.050	0.050	0.000	0.000	0.000	0.000
190	A	1097	ILE	0	0.006	0.010	44.161	0.002	0.002	0.000	0.000	0.000	0.000
191	A	1098	ARG	1	0.848	0.946	41.722	0.042	0.042	0.000	0.000	0.000	0.000
192	A	1099	ASN	0	0.039	-0.001	43.224	0.003	0.003	0.000	0.000	0.000	0.000
193	A	1100	SER	0	-0.046	-0.005	47.353	0.002	0.002	0.000	0.000	0.000	0.000
194	A	1101	PHE	0	-0.020	-0.024	50.086	0.001	0.001	0.000	0.000	0.000	0.000
195	A	1102	GLN	0	-0.038	-0.018	46.907	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	1103	PRO	0	-0.013	-0.021	51.856	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1104	LEU	0	-0.005	0.027	48.493	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:908:THR)