FMO DATABASE

FMODB ID: 1N2KZ

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	OptAll
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	-2205385.084533
FMO2-HF: Nuclear repulsion	2126451.840827
FMO2-HF: Total energy	-78933.243706
FMO2-MP2: Total energy	-79162.60296

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.
-0.602	2.118	-0.013	-1.291	-1.417	0.003

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 : 0.046 / q_NPA : 0.021

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	0.029	0.007	3.736	-0.604	2.078	-0.012	-1.288	-1.382	0.003
4	A	911	ASN	0	0.044	0.035	5.096	-0.915	-0.877	-0.001	-0.003	-0.035	0.000
5	A	912	HIS	0	0.020	0.012	6.906	0.163	0.163	0.000	0.000	0.000	0.000
6	A	913	LEU	0	0.029	0.006	9.497	-0.006	-0.006	0.000	0.000	0.000	0.000
7	A	914	ILE	0	0.032	0.019	12.260	0.041	0.041	0.000	0.000	0.000	0.000
8	A	915	GLN	0	-0.010	0.001	12.670	0.014	0.014	0.000	0.000	0.000	0.000
9	A	916	GLY	0	0.061	0.029	13.842	0.025	0.025	0.000	0.000	0.000	0.000
10	A	917	LEU	0	0.040	0.012	15.569	0.038	0.038	0.000	0.000	0.000	0.000
11	A	918	GLN	0	0.007	0.005	17.317	0.038	0.038	0.000	0.000	0.000	0.000
12	A	919	LYS	1	0.850	0.917	18.314	0.257	0.257	0.000	0.000	0.000	0.000
13	A	920	GLU	-1	-0.830	-0.910	19.704	-0.217	-0.217	0.000	0.000	0.000	0.000
14	A	921	ALA	0	-0.005	-0.008	21.611	0.020	0.020	0.000	0.000	0.000	0.000
15	A	922	LYS	1	0.898	0.942	20.526	0.202	0.202	0.000	0.000	0.000	0.000
16	A	923	GLU	-1	-0.785	-0.860	23.498	-0.168	-0.168	0.000	0.000	0.000	0.000
17	A	924	LYS	1	0.870	0.931	24.077	0.192	0.192	0.000	0.000	0.000	0.000
18	A	925	PHE	0	0.020	0.020	27.610	0.011	0.011	0.000	0.000	0.000	0.000
19	A	926	LYS	1	0.919	0.953	29.511	0.121	0.121	0.000	0.000	0.000	0.000
20	A	927	GLY	0	0.003	0.011	32.241	0.006	0.006	0.000	0.000	0.000	0.000
21	A	928	TRP	0	-0.012	-0.015	32.822	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	929	VAL	0	-0.010	-0.006	26.546	0.001	0.001	0.000	0.000	0.000	0.000
23	A	930	THR	0	0.027	0.011	29.987	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	931	CYS	0	-0.056	-0.033	28.023	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	932	SER	0	0.022	0.025	27.665	0.007	0.007	0.000	0.000	0.000	0.000
26	A	933	SER	0	0.011	-0.022	29.607	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	934	THR	0	0.036	0.018	32.028	0.002	0.002	0.000	0.000	0.000	0.000
28	A	935	ASP	-1	-0.817	-0.896	34.660	-0.036	-0.036	0.000	0.000	0.000	0.000
29	A	936	ASN	0	-0.001	0.018	38.110	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	937	THR	0	0.069	0.043	36.657	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	938	ASP	-1	-0.815	-0.889	36.466	-0.049	-0.049	0.000	0.000	0.000	0.000
32	A	939	LEU	0	-0.053	-0.019	31.190	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	940	ALA	0	-0.029	-0.026	31.859	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	941	PHE	0	0.017	0.014	25.576	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	942	LYS	1	0.905	0.955	31.549	0.088	0.088	0.000	0.000	0.000	0.000
36	A	943	LYS	1	0.811	0.900	25.903	0.151	0.151	0.000	0.000	0.000	0.000
37	A	944	VAL	0	0.038	0.006	30.811	0.001	0.001	0.000	0.000	0.000	0.000
38	A	945	GLY	0	-0.002	0.002	32.071	0.003	0.003	0.000	0.000	0.000	0.000
39	A	946	ASP	-1	-0.799	-0.898	33.072	-0.099	-0.099	0.000	0.000	0.000	0.000
40	A	947	GLY	0	0.018	0.026	31.641	0.002	0.002	0.000	0.000	0.000	0.000
41	A	948	ASN	0	0.006	0.004	31.531	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	949	PRO	0	-0.016	-0.008	27.030	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	950	LEU	0	-0.001	0.013	28.749	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	951	LYS	1	0.799	0.905	24.226	0.163	0.163	0.000	0.000	0.000	0.000
45	A	952	LEU	0	0.012	0.023	31.001	0.005	0.005	0.000	0.000	0.000	0.000
46	A	953	TRP	0	0.014	-0.003	28.291	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	954	LYS	1	0.869	0.926	34.695	0.067	0.067	0.000	0.000	0.000	0.000
48	A	955	ALA	0	-0.011	0.019	36.286	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	956	SER	0	-0.006	-0.028	38.025	0.000	0.000	0.000	0.000	0.000	0.000
50	A	957	VAL	0	0.046	0.028	40.375	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	958	GLU	-1	-0.849	-0.901	43.193	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	959	VAL	0	0.017	-0.007	46.520	0.000	0.000	0.000	0.000	0.000	0.000
53	A	960	GLU	-1	-0.800	-0.873	49.091	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	961	ALA	0	0.026	0.015	52.536	0.001	0.001	0.000	0.000	0.000	0.000
55	A	962	PRO	0	0.044	0.045	53.710	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	963	PRO	0	0.042	0.007	53.522	0.000	0.000	0.000	0.000	0.000	0.000
57	A	964	SER	0	0.049	0.006	54.312	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	965	VAL	0	-0.005	0.005	56.109	0.000	0.000	0.000	0.000	0.000	0.000
59	A	966	VAL	0	0.011	0.010	49.841	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	967	LEU	0	-0.021	-0.012	51.720	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	968	ASN	0	-0.009	-0.012	53.126	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	969	ARG	1	0.814	0.893	50.444	0.028	0.028	0.000	0.000	0.000	0.000
63	A	970	VAL	0	-0.002	0.004	47.754	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	971	LEU	0	-0.056	-0.028	50.434	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	972	ARG	1	0.801	0.849	53.200	0.032	0.032	0.000	0.000	0.000	0.000
66	A	973	GLU	-1	-0.800	-0.875	53.559	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	974	ARG	1	0.799	0.886	42.940	0.047	0.047	0.000	0.000	0.000	0.000
68	A	975	HIS	0	0.018	0.005	49.213	0.000	0.000	0.000	0.000	0.000	0.000
69	A	976	LEU	0	-0.019	0.002	51.390	0.001	0.001	0.000	0.000	0.000	0.000
70	A	977	TRP	0	-0.088	-0.058	44.281	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	978	ASP	-1	-0.774	-0.871	43.393	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	979	GLU	-1	-0.817	-0.899	43.636	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	980	ASP	-1	-0.886	-0.925	41.057	-0.047	-0.047	0.000	0.000	0.000	0.000
74	A	981	PHE	0	-0.056	-0.039	44.576	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	982	VAL	0	0.010	0.011	46.985	0.002	0.002	0.000	0.000	0.000	0.000
76	A	983	GLN	0	0.015	0.002	49.628	0.001	0.001	0.000	0.000	0.000	0.000
77	A	984	TRP	0	-0.007	-0.017	50.689	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	985	LYS	1	0.880	0.948	53.089	0.034	0.034	0.000	0.000	0.000	0.000
79	A	986	VAL	0	-0.019	-0.003	54.795	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	987	VAL	0	-0.048	-0.037	54.202	0.001	0.001	0.000	0.000	0.000	0.000
81	A	988	GLU	-1	-0.809	-0.898	57.407	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	989	THR	0	-0.053	-0.026	58.413	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	990	LEU	0	-0.015	0.001	56.953	0.000	0.000	0.000	0.000	0.000	0.000
84	A	991	ASP	-1	-0.813	-0.885	60.185	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	992	ARG	1	0.876	0.938	61.610	0.029	0.029	0.000	0.000	0.000	0.000
86	A	993	GLN	0	-0.090	-0.056	58.304	0.000	0.000	0.000	0.000	0.000	0.000
87	A	994	THR	0	0.004	-0.011	56.100	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	995	GLU	-1	-0.734	-0.825	55.238	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	996	ILE	0	0.036	0.031	52.842	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	997	TYR	0	-0.031	-0.022	50.566	0.002	0.002	0.000	0.000	0.000	0.000
91	A	998	GLN	0	0.047	0.011	50.328	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	999	TYR	0	-0.028	-0.019	44.248	0.002	0.002	0.000	0.000	0.000	0.000
93	A	1000	VAL	0	0.014	0.021	45.760	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	1001	LEU	0	-0.052	-0.013	41.552	0.001	0.001	0.000	0.000	0.000	0.000
95	A	1002	ASN	0	0.059	0.026	42.922	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	1003	SER	0	-0.019	-0.030	37.815	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	1004	MET	0	-0.011	0.002	35.993	0.002	0.002	0.000	0.000	0.000	0.000
98	A	1005	ALA	0	0.002	0.007	34.812	0.002	0.002	0.000	0.000	0.000	0.000
99	A	1006	PRO	0	0.008	-0.011	36.011	0.000	0.000	0.000	0.000	0.000	0.000
100	A	1007	HIS	0	-0.007	0.014	32.165	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	1008	PRO	0	0.031	0.023	37.071	0.003	0.003	0.000	0.000	0.000	0.000
102	A	1009	SER	0	0.014	0.008	39.584	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	1010	ARG	1	0.791	0.876	37.781	0.053	0.053	0.000	0.000	0.000	0.000
104	A	1011	ASP	-1	-0.722	-0.845	41.425	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	1012	PHE	0	-0.038	-0.037	40.672	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	1013	VAL	0	0.041	0.021	45.870	0.003	0.003	0.000	0.000	0.000	0.000
107	A	1014	VAL	0	-0.019	-0.021	46.253	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	1015	LEU	0	0.033	0.051	48.932	0.002	0.002	0.000	0.000	0.000	0.000
109	A	1016	ARG	1	0.811	0.892	49.950	0.037	0.037	0.000	0.000	0.000	0.000
110	A	1017	THR	0	-0.013	-0.028	51.746	0.002	0.002	0.000	0.000	0.000	0.000
111	A	1018	TRP	0	0.026	0.017	52.498	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	1019	LYS	1	0.833	0.910	54.662	0.036	0.036	0.000	0.000	0.000	0.000
113	A	1020	THR	0	0.050	-0.003	55.360	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	1021	ASP	-1	-0.812	-0.887	57.971	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	1022	LEU	0	0.010	0.017	53.745	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	1023	PRO	0	0.035	0.011	55.677	0.001	0.001	0.000	0.000	0.000	0.000
117	A	1024	LYS	1	0.843	0.893	51.240	0.035	0.035	0.000	0.000	0.000	0.000
118	A	1025	GLY	0	0.056	0.038	55.840	0.000	0.000	0.000	0.000	0.000	0.000
119	A	1026	MET	0	-0.048	-0.015	49.300	0.000	0.000	0.000	0.000	0.000	0.000
120	A	1027	CYS	0	-0.045	-0.001	52.734	0.002	0.002	0.000	0.000	0.000	0.000
121	A	1028	THR	0	-0.034	-0.019	50.079	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	1029	LEU	0	0.015	0.008	49.316	0.002	0.002	0.000	0.000	0.000	0.000
123	A	1030	VAL	0	-0.002	0.000	47.715	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	1031	SER	0	-0.041	-0.034	46.371	0.003	0.003	0.000	0.000	0.000	0.000
125	A	1032	LEU	0	0.013	0.024	45.139	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	1033	SER	0	-0.006	-0.007	43.965	0.002	0.002	0.000	0.000	0.000	0.000
127	A	1034	VAL	0	-0.038	-0.012	46.005	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	1035	GLU	-1	-0.877	-0.932	47.663	-0.052	-0.052	0.000	0.000	0.000	0.000
129	A	1036	HIS	0	0.037	-0.010	50.576	0.000	0.000	0.000	0.000	0.000	0.000
130	A	1037	GLU	-1	-0.877	-0.931	54.125	-0.038	-0.038	0.000	0.000	0.000	0.000
131	A	1038	GLU	-1	-0.885	-0.934	56.605	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	1039	ALA	0	-0.058	-0.010	52.257	0.000	0.000	0.000	0.000	0.000	0.000
133	A	1040	GLN	0	-0.006	-0.018	51.454	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	1041	LEU	0	-0.044	-0.025	45.349	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	1042	LEU	0	-0.023	-0.010	48.520	0.002	0.002	0.000	0.000	0.000	0.000
136	A	1043	GLY	0	-0.041	-0.018	46.636	0.002	0.002	0.000	0.000	0.000	0.000
137	A	1044	GLY	0	-0.043	-0.024	42.908	0.000	0.000	0.000	0.000	0.000	0.000
138	A	1045	VAL	0	-0.044	-0.019	38.043	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	1046	ARG	1	0.799	0.887	41.434	0.049	0.049	0.000	0.000	0.000	0.000
140	A	1047	ALA	0	-0.016	0.006	39.627	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	1048	VAL	0	-0.021	-0.021	39.525	0.003	0.003	0.000	0.000	0.000	0.000
142	A	1049	VAL	0	-0.010	-0.012	39.659	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	1050	MET	0	-0.041	-0.006	37.134	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1051	ASP	-1	-0.825	-0.904	39.437	-0.073	-0.073	0.000	0.000	0.000	0.000
145	A	1052	SER	0	0.020	0.003	40.911	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	1053	GLN	0	-0.007	-0.017	42.124	0.004	0.004	0.000	0.000	0.000	0.000
147	A	1054	TYR	0	-0.046	-0.046	43.801	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	1055	LEU	0	-0.036	-0.029	44.444	0.001	0.001	0.000	0.000	0.000	0.000
149	A	1056	ILE	0	0.007	0.010	46.917	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	1057	GLU	-1	-0.858	-0.924	47.964	-0.038	-0.038	0.000	0.000	0.000	0.000
151	A	1058	PRO	0	0.004	0.017	51.138	0.000	0.000	0.000	0.000	0.000	0.000
152	A	1059	CYS	0	-0.094	-0.046	49.588	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	1060	GLY	0	0.057	0.021	52.422	0.001	0.001	0.000	0.000	0.000	0.000
154	A	1061	SER	0	-0.021	-0.020	54.585	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1062	GLY	0	-0.002	0.004	57.109	0.001	0.001	0.000	0.000	0.000	0.000
156	A	1063	LYS	1	0.779	0.885	50.246	0.025	0.025	0.000	0.000	0.000	0.000
157	A	1064	SER	0	-0.010	-0.038	50.752	0.000	0.000	0.000	0.000	0.000	0.000
158	A	1065	ARG	1	0.857	0.919	41.621	0.041	0.041	0.000	0.000	0.000	0.000
159	A	1066	LEU	0	0.004	0.007	45.108	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1067	THR	0	-0.008	-0.004	41.118	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	1068	HIS	1	0.846	0.927	41.198	0.057	0.057	0.000	0.000	0.000	0.000
162	A	1069	ILE	0	-0.027	-0.006	38.981	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	1070	CYS	0	-0.040	-0.019	38.311	0.002	0.002	0.000	0.000	0.000	0.000
164	A	1071	ARG	1	0.793	0.863	33.410	0.093	0.093	0.000	0.000	0.000	0.000
165	A	1072	ILE	0	0.006	0.006	36.030	0.003	0.003	0.000	0.000	0.000	0.000
166	A	1073	ASP	-1	-0.861	-0.933	35.147	-0.095	-0.095	0.000	0.000	0.000	0.000
167	A	1074	LEU	0	-0.012	-0.012	34.062	0.005	0.005	0.000	0.000	0.000	0.000
168	A	1075	LYS	1	0.960	0.987	33.986	0.070	0.070	0.000	0.000	0.000	0.000
169	A	1076	GLY	0	0.014	0.005	33.371	0.004	0.004	0.000	0.000	0.000	0.000
170	A	1077	HIS	0	-0.056	-0.016	30.104	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	1078	SER	0	0.028	0.011	23.665	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	1079	PRO	0	0.092	0.028	24.364	0.005	0.005	0.000	0.000	0.000	0.000
173	A	1080	GLU	-1	-0.898	-0.949	20.074	-0.208	-0.208	0.000	0.000	0.000	0.000
174	A	1081	TRP	0	0.003	0.012	23.274	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1082	TYR	0	0.048	0.008	26.242	0.002	0.002	0.000	0.000	0.000	0.000
176	A	1083	SER	0	-0.059	-0.034	22.544	0.007	0.007	0.000	0.000	0.000	0.000
177	A	1084	LYS	1	0.860	0.913	24.841	0.100	0.100	0.000	0.000	0.000	0.000
178	A	1085	GLY	0	0.046	0.036	26.758	0.009	0.009	0.000	0.000	0.000	0.000
179	A	1086	PHE	0	0.062	0.024	28.547	0.007	0.007	0.000	0.000	0.000	0.000
180	A	1087	GLY	0	0.071	0.035	30.480	0.006	0.006	0.000	0.000	0.000	0.000
181	A	1088	HIS	0	0.009	-0.004	28.841	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	1089	LEU	0	0.016	0.021	32.542	0.005	0.005	0.000	0.000	0.000	0.000
183	A	1090	CYS	0	-0.041	-0.016	34.913	0.004	0.004	0.000	0.000	0.000	0.000
184	A	1091	ALA	0	-0.015	-0.017	34.988	0.004	0.004	0.000	0.000	0.000	0.000
185	A	1092	ALA	0	0.045	0.015	36.507	0.004	0.004	0.000	0.000	0.000	0.000
186	A	1093	GLU	-1	-0.804	-0.856	38.274	-0.050	-0.050	0.000	0.000	0.000	0.000
187	A	1094	VAL	0	-0.002	-0.009	39.561	0.003	0.003	0.000	0.000	0.000	0.000
188	A	1095	ALA	0	0.021	0.012	40.016	0.003	0.003	0.000	0.000	0.000	0.000
189	A	1096	ARG	1	0.781	0.876	41.198	0.047	0.047	0.000	0.000	0.000	0.000
190	A	1097	ILE	0	0.007	0.017	44.114	0.002	0.002	0.000	0.000	0.000	0.000
191	A	1098	ARG	1	0.775	0.853	41.674	0.036	0.036	0.000	0.000	0.000	0.000
192	A	1099	ASN	0	0.011	0.003	42.894	0.004	0.004	0.000	0.000	0.000	0.000
193	A	1100	SER	0	-0.036	-0.009	47.162	0.002	0.002	0.000	0.000	0.000	0.000
194	A	1101	PHE	0	-0.012	-0.019	50.045	0.001	0.001	0.000	0.000	0.000	0.000
195	A	1102	GLN	0	-0.009	0.008	46.473	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1103	PRO	0	-0.009	-0.011	51.644	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1104	LEU	0	-0.014	0.012	48.468	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)