FMO DATABASE

FMODB ID: NZ9LQ

Calculation Name: 1ORJ-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1ORJ

Chain ID: A

ChEMBL ID:

UniProt ID: O67806

Base Structure: X-ray

Registration Date: 2025-07-14

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	250
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1148057.778342
FMO2-HF: Nuclear repulsion	1096404.563133
FMO2-HF: Total energy	-51653.215209
FMO2-MP2: Total energy	-51806.176239

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:1002:ARG)

Summations of interaction energy for fragment #1(A:1002:ARG)

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.
-3.994	-1.746	-0.006	-1.215	-1.027	0.006

Interaction energy analysis for fragmet #1(A:1002:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.137 / q_NPA : 0.055

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].
4	A	1003	ASN	0	-0.113	0.069	4.463	0.066	0.487	0.000	-0.216	-0.206	0.000
5	A	1004	ILE	0	0.148	-0.082	3.816	-2.463	-0.766	-0.004	-0.968	-0.725	0.006
6	A	1004	ILE	0	-0.035	0.131	5.190	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	1005	ALA	0	0.149	-0.088	5.816	0.394	0.394	0.000	0.000	0.000	0.000
8	A	1005	ALA	0	-0.057	0.098	8.722	0.067	0.067	0.000	0.000	0.000	0.000
9	A	1006	GLU	0	-0.034	-0.131	7.003	0.480	0.480	0.000	0.000	0.000	0.000
10	A	1006	GLU	-1	-0.895	-0.811	6.225	-1.865	-1.865	0.000	0.000	0.000	0.000
11	A	1007	ALA	0	0.073	-0.079	8.575	0.175	0.175	0.000	0.000	0.000	0.000
12	A	1007	ALA	0	-0.066	0.098	8.411	0.013	0.013	0.000	0.000	0.000	0.000
13	A	1008	TYR	0	0.050	-0.129	9.895	0.172	0.172	0.000	0.000	0.000	0.000
14	A	1008	TYR	0	-0.096	0.084	12.765	0.012	0.012	0.000	0.000	0.000	0.000
15	A	1009	PHE	0	0.030	-0.066	11.762	0.137	0.137	0.000	0.000	0.000	0.000
16	A	1009	PHE	0	-0.098	0.080	12.303	0.023	0.023	0.000	0.000	0.000	0.000
17	A	1010	GLN	0	0.172	-0.036	11.884	-0.181	-0.181	0.000	0.000	0.000	0.000
18	A	1010	GLN	0	-0.098	0.071	14.863	0.011	0.011	0.000	0.000	0.000	0.000
19	A	1011	ASN	0	0.212	-0.013	11.164	0.037	0.037	0.000	0.000	0.000	0.000
20	A	1011	ASN	0	-0.214	0.009	9.331	0.192	0.192	0.000	0.000	0.000	0.000
21	A	1012	MET	0	-0.002	-0.119	12.103	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	1012	MET	0	-0.133	0.067	14.557	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	1013	VAL	0	0.133	-0.110	14.534	0.091	0.091	0.000	0.000	0.000	0.000
24	A	1013	VAL	0	-0.110	0.088	15.199	0.003	0.003	0.000	0.000	0.000	0.000
25	A	1014	GLU	0	0.080	-0.130	15.282	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	1014	GLU	-1	-0.943	-0.795	16.744	-0.215	-0.215	0.000	0.000	0.000	0.000
27	A	1015	THR	0	0.005	-0.101	17.750	0.037	0.037	0.000	0.000	0.000	0.000
28	A	1015	THR	0	-0.086	0.041	20.030	0.003	0.003	0.000	0.000	0.000	0.000
29	A	1016	ALA	0	0.137	-0.078	17.885	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	1016	ALA	0	-0.037	0.137	18.560	0.008	0.008	0.000	0.000	0.000	0.000
31	A	1017	THR	0	0.042	-0.082	18.936	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	1017	THR	0	-0.037	0.079	22.690	0.003	0.003	0.000	0.000	0.000	0.000
33	A	1018	PRO	0	-0.002	-0.114	17.909	0.014	0.014	0.000	0.000	0.000	0.000
34	A	1019	LEU	0	0.153	0.024	15.748	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	1019	LEU	0	-0.102	0.111	12.941	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	1020	GLU	0	0.092	-0.117	16.404	-0.022	-0.022	0.000	0.000	0.000	0.000
37	A	1020	GLU	-1	-0.945	-0.828	19.050	-0.197	-0.197	0.000	0.000	0.000	0.000
38	A	1021	GLN	0	0.063	-0.099	18.974	0.028	0.028	0.000	0.000	0.000	0.000
39	A	1021	GLN	0	-0.063	0.080	20.067	0.011	0.011	0.000	0.000	0.000	0.000
40	A	1022	ILE	0	0.058	-0.078	15.656	0.048	0.048	0.000	0.000	0.000	0.000
41	A	1022	ILE	0	-0.088	0.110	13.662	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	1023	ILE	0	0.128	-0.097	16.260	0.003	0.003	0.000	0.000	0.000	0.000
43	A	1023	ILE	0	-0.069	0.119	14.523	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	1024	LEU	0	0.086	-0.107	17.009	0.031	0.031	0.000	0.000	0.000	0.000
45	A	1024	LEU	0	-0.113	0.098	21.241	0.003	0.003	0.000	0.000	0.000	0.000
46	A	1025	LEU	0	0.071	-0.094	19.718	0.039	0.039	0.000	0.000	0.000	0.000
47	A	1025	LEU	0	-0.089	0.091	18.865	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	1026	TYR	0	0.058	-0.098	16.706	0.024	0.024	0.000	0.000	0.000	0.000
49	A	1026	TYR	0	-0.106	0.068	12.435	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	1027	ASP	0	0.117	-0.099	18.101	0.025	0.025	0.000	0.000	0.000	0.000
51	A	1027	ASP	-1	-0.912	-0.791	20.000	-0.129	-0.129	0.000	0.000	0.000	0.000
52	A	1028	LYS	0	0.117	-0.100	20.676	0.026	0.026	0.000	0.000	0.000	0.000
53	A	1028	LYS	1	0.695	0.973	23.373	0.101	0.101	0.000	0.000	0.000	0.000
54	A	1029	ALA	0	0.080	-0.117	20.965	0.023	0.023	0.000	0.000	0.000	0.000
55	A	1029	ALA	0	-0.062	0.109	20.035	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	1030	ILE	0	0.081	-0.086	20.564	0.013	0.013	0.000	0.000	0.000	0.000
57	A	1030	ILE	0	-0.126	0.085	17.069	0.002	0.002	0.000	0.000	0.000	0.000
58	A	1031	GLU	0	0.140	-0.074	21.540	0.019	0.019	0.000	0.000	0.000	0.000
59	A	1031	GLU	-1	-0.879	-0.771	24.958	-0.086	-0.086	0.000	0.000	0.000	0.000
60	A	1032	CYS	0	0.086	-0.120	25.011	0.014	0.014	0.000	0.000	0.000	0.000
61	A	1032	CYS	0	-0.133	0.075	25.637	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	1033	LEU	0	0.073	-0.090	23.673	0.008	0.008	0.000	0.000	0.000	0.000
63	A	1033	LEU	0	-0.082	0.104	21.609	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	1034	GLU	0	0.099	-0.134	25.045	0.009	0.009	0.000	0.000	0.000	0.000
65	A	1034	GLU	-1	-0.896	-0.795	23.313	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	1035	ARG	0	0.088	-0.105	26.296	0.012	0.012	0.000	0.000	0.000	0.000
67	A	1035	ARG	1	0.676	0.958	29.661	0.026	0.026	0.000	0.000	0.000	0.000
68	A	1036	ALA	0	0.095	-0.116	28.755	0.008	0.008	0.000	0.000	0.000	0.000
69	A	1036	ALA	0	-0.059	0.113	28.139	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	1037	ILE	0	0.058	-0.119	27.806	0.002	0.002	0.000	0.000	0.000	0.000
71	A	1037	ILE	0	-0.111	0.094	24.588	0.003	0.003	0.000	0.000	0.000	0.000
72	A	1038	GLU	0	0.071	-0.110	29.064	0.008	0.008	0.000	0.000	0.000	0.000
73	A	1038	GLU	-1	-0.973	-0.810	30.594	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	1039	ILE	0	-0.031	-0.128	31.592	0.006	0.006	0.000	0.000	0.000	0.000
75	A	1039	ILE	0	-0.121	0.078	33.089	0.000	0.000	0.000	0.000	0.000	0.000
76	A	1040	TYR	0	0.163	-0.074	32.340	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	1040	TYR	0	-0.141	0.047	30.878	0.003	0.003	0.000	0.000	0.000	0.000
78	A	1041	ASP	0	0.018	-0.109	33.490	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	1041	ASP	-1	-0.894	-0.812	34.630	0.011	0.011	0.000	0.000	0.000	0.000
80	A	1042	GLN	0	0.002	-0.123	36.508	0.002	0.002	0.000	0.000	0.000	0.000
81	A	1042	GLN	0	-0.040	0.110	36.491	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	1043	VAL	0	0.096	-0.102	37.644	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	1043	VAL	0	-0.033	0.153	35.537	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	1044	ASN	0	0.136	-0.051	38.801	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	1044	ASN	0	-0.104	0.054	42.719	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	1045	GLU	0	0.117	-0.108	42.320	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	1045	GLU	-1	-0.965	-0.803	41.725	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	1046	LEU	0	0.122	-0.088	41.553	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	1046	LEU	0	-0.101	0.088	43.495	0.000	0.000	0.000	0.000	0.000	0.000
90	A	1047	GLU	0	0.078	-0.121	41.922	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	1047	GLU	-1	-0.952	-0.808	42.011	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	1048	LYS	0	0.078	-0.124	38.410	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	1048	LYS	1	0.843	1.045	37.862	0.015	0.015	0.000	0.000	0.000	0.000
94	A	1049	ARG	0	0.144	-0.042	36.990	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	1049	ARG	1	0.762	0.995	37.942	0.027	0.027	0.000	0.000	0.000	0.000
96	A	1050	LYS	0	0.004	-0.105	36.746	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	1050	LYS	1	0.802	1.010	39.422	0.038	0.038	0.000	0.000	0.000	0.000
98	A	1051	GLU	0	0.137	-0.084	35.946	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	1051	GLU	-1	-0.872	-0.748	34.409	-0.036	-0.036	0.000	0.000	0.000	0.000
100	A	1052	PHE	0	0.098	-0.073	32.994	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	1052	PHE	0	-0.105	0.075	30.864	0.000	0.000	0.000	0.000	0.000	0.000
102	A	1053	VAL	0	0.090	-0.103	31.934	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	1053	VAL	0	-0.104	0.083	34.336	0.001	0.001	0.000	0.000	0.000	0.000
104	A	1054	GLU	0	0.111	-0.109	32.423	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	1054	GLU	-1	-0.974	-0.821	33.680	-0.060	-0.060	0.000	0.000	0.000	0.000
106	A	1055	ASN	0	0.065	-0.065	29.892	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	1055	ASN	0	-0.141	0.050	29.276	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	1056	ILE	0	0.100	-0.097	27.687	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	1056	ILE	0	-0.089	0.099	27.223	0.001	0.001	0.000	0.000	0.000	0.000
110	A	1057	ASP	0	0.099	-0.132	27.471	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	1057	ASP	-1	-0.999	-0.833	30.872	-0.088	-0.088	0.000	0.000	0.000	0.000
112	A	1058	ARG	0	0.093	-0.078	27.622	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	1058	ARG	1	0.755	1.001	27.456	0.082	0.082	0.000	0.000	0.000	0.000
114	A	1059	VAL	0	0.065	-0.097	23.797	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	1059	VAL	0	-0.117	0.095	22.220	0.000	0.000	0.000	0.000	0.000	0.000
116	A	1060	TYR	0	0.130	-0.077	22.941	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	1060	TYR	0	-0.086	0.090	25.108	0.001	0.001	0.000	0.000	0.000	0.000
118	A	1061	ASP	0	0.083	-0.130	23.884	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	1061	ASP	-1	-1.004	-0.833	26.737	-0.144	-0.144	0.000	0.000	0.000	0.000
120	A	1062	ILE	0	0.061	-0.099	22.655	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	1062	ILE	0	-0.104	0.097	20.512	0.000	0.000	0.000	0.000	0.000	0.000
122	A	1063	ILE	0	0.055	-0.109	19.158	-0.041	-0.041	0.000	0.000	0.000	0.000
123	A	1063	ILE	0	-0.074	0.100	17.630	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	1064	SER	0	0.059	-0.096	19.153	-0.047	-0.047	0.000	0.000	0.000	0.000
125	A	1064	SER	0	-0.044	0.062	23.214	0.005	0.005	0.000	0.000	0.000	0.000
126	A	1065	ALA	0	0.102	-0.070	20.965	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	1065	ALA	0	-0.088	0.106	21.926	0.004	0.004	0.000	0.000	0.000	0.000
128	A	1066	LEU	0	0.045	-0.097	17.376	-0.028	-0.028	0.000	0.000	0.000	0.000
129	A	1066	LEU	0	-0.112	0.088	15.884	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	1067	LYS	0	0.124	-0.102	16.167	-0.085	-0.085	0.000	0.000	0.000	0.000
131	A	1067	LYS	1	0.740	0.979	16.817	0.354	0.354	0.000	0.000	0.000	0.000
132	A	1068	SER	0	-0.002	-0.108	17.254	-0.051	-0.051	0.000	0.000	0.000	0.000
133	A	1068	SER	0	-0.092	0.044	21.136	0.013	0.013	0.000	0.000	0.000	0.000
134	A	1069	PHE	0	-0.006	-0.123	18.436	0.007	0.007	0.000	0.000	0.000	0.000
135	A	1069	PHE	0	-0.099	0.076	17.762	0.015	0.015	0.000	0.000	0.000	0.000
136	A	1070	LEU	0	0.052	-0.096	14.585	-0.031	-0.031	0.000	0.000	0.000	0.000
137	A	1070	LEU	0	-0.113	0.091	11.918	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	1071	ASP	0	0.152	-0.095	13.842	0.100	0.100	0.000	0.000	0.000	0.000
139	A	1071	ASP	-1	-0.947	-0.793	13.633	-0.771	-0.771	0.000	0.000	0.000	0.000
140	A	1072	HIS	0	0.074	-0.097	13.518	-0.168	-0.168	0.000	0.000	0.000	0.000
141	A	1072	HIS	0	-0.132	0.058	14.936	0.010	0.010	0.000	0.000	0.000	0.000
142	A	1073	GLU	0	0.090	-0.093	14.930	-0.039	-0.039	0.000	0.000	0.000	0.000
143	A	1073	GLU	-1	-0.940	-0.826	17.680	-0.476	-0.476	0.000	0.000	0.000	0.000
144	A	1074	LYS	0	-0.064	-0.161	14.041	0.007	0.007	0.000	0.000	0.000	0.000
145	A	1074	LYS	1	0.789	1.039	14.107	0.555	0.555	0.000	0.000	0.000	0.000
146	A	1075	GLY	0	0.145	-0.040	10.718	-0.143	-0.143	0.000	0.000	0.000	0.000
147	A	1076	LYS	0	-0.008	0.019	8.895	-0.301	-0.301	0.000	0.000	0.000	0.000
148	A	1076	LYS	1	0.723	0.941	7.725	1.610	1.610	0.000	0.000	0.000	0.000
149	A	1077	GLU	0	0.125	-0.103	8.452	0.144	0.144	0.000	0.000	0.000	0.000
150	A	1077	GLU	-1	-0.871	-0.796	5.210	-3.030	-3.035	-0.001	-0.002	0.009	0.000
151	A	1078	ILE	0	0.000	-0.130	5.964	0.442	0.442	0.000	0.000	0.000	0.000
152	A	1078	ILE	0	-0.081	0.112	4.160	-0.342	-0.207	-0.001	-0.029	-0.105	0.000
153	A	1079	ALA	0	0.176	-0.096	6.606	0.157	0.157	0.000	0.000	0.000	0.000
154	A	1079	ALA	0	-0.040	0.155	11.085	0.030	0.030	0.000	0.000	0.000	0.000
155	A	1080	LYS	0	0.068	-0.099	10.096	0.183	0.183	0.000	0.000	0.000	0.000
156	A	1080	LYS	1	0.783	1.039	10.984	0.445	0.445	0.000	0.000	0.000	0.000
157	A	1081	ASN	0	0.090	-0.091	8.073	0.226	0.226	0.000	0.000	0.000	0.000
158	A	1081	ASN	0	-0.100	0.064	6.131	0.241	0.241	0.000	0.000	0.000	0.000
159	A	1082	LEU	0	0.089	-0.096	9.125	0.225	0.225	0.000	0.000	0.000	0.000
160	A	1082	LEU	0	-0.022	0.132	7.476	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	1083	ASP	0	0.133	-0.069	10.268	0.147	0.147	0.000	0.000	0.000	0.000
162	A	1083	ASP	-1	-0.895	-0.796	13.516	-0.430	-0.430	0.000	0.000	0.000	0.000
163	A	1084	THR	0	-0.013	-0.076	12.613	0.085	0.085	0.000	0.000	0.000	0.000
164	A	1084	THR	0	-0.092	0.051	12.378	0.027	0.027	0.000	0.000	0.000	0.000
165	A	1085	ILE	0	0.098	-0.088	12.511	0.085	0.085	0.000	0.000	0.000	0.000
166	A	1085	ILE	0	-0.048	0.119	9.675	0.005	0.005	0.000	0.000	0.000	0.000
167	A	1086	TYR	0	0.069	-0.118	13.783	0.070	0.070	0.000	0.000	0.000	0.000
168	A	1086	TYR	0	-0.001	0.158	13.718	-0.036	-0.036	0.000	0.000	0.000	0.000
169	A	1087	THR	0	0.083	-0.072	15.975	0.041	0.041	0.000	0.000	0.000	0.000
170	A	1087	THR	0	-0.102	0.026	16.884	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1088	ILE	0	0.074	-0.073	17.196	0.022	0.022	0.000	0.000	0.000	0.000
172	A	1088	ILE	0	-0.098	0.093	15.651	0.006	0.006	0.000	0.000	0.000	0.000
173	A	1089	ILE	0	0.103	-0.064	17.882	0.036	0.036	0.000	0.000	0.000	0.000
174	A	1089	ILE	0	-0.079	0.093	15.893	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	1090	LEU	0	0.099	-0.100	19.559	0.029	0.029	0.000	0.000	0.000	0.000
176	A	1090	LEU	0	-0.081	0.108	20.029	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	1091	ASN	0	0.080	-0.095	21.738	0.012	0.012	0.000	0.000	0.000	0.000
178	A	1091	ASN	0	-0.138	0.050	22.102	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	1092	THR	0	0.010	-0.098	22.654	0.011	0.011	0.000	0.000	0.000	0.000
180	A	1092	THR	0	-0.060	0.051	21.789	0.008	0.008	0.000	0.000	0.000	0.000
181	A	1093	LEU	0	0.061	-0.118	23.864	0.017	0.017	0.000	0.000	0.000	0.000
182	A	1093	LEU	0	-0.059	0.124	22.592	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	1094	VAL	0	0.107	-0.074	25.779	0.010	0.010	0.000	0.000	0.000	0.000
184	A	1094	VAL	0	-0.090	0.109	26.407	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	1095	LYS	0	0.051	-0.139	27.616	0.002	0.002	0.000	0.000	0.000	0.000
186	A	1095	LYS	1	0.705	1.007	26.837	0.023	0.023	0.000	0.000	0.000	0.000
187	A	1096	VAL	0	0.049	-0.089	29.470	0.001	0.001	0.000	0.000	0.000	0.000
188	A	1096	VAL	0	-0.054	0.101	33.565	0.000	0.000	0.000	0.000	0.000	0.000
189	A	1097	ASP	0	0.003	-0.113	32.262	0.001	0.001	0.000	0.000	0.000	0.000
190	A	1097	ASP	-1	-0.911	-0.842	31.353	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	1098	LYS	0	0.094	-0.075	28.888	0.008	0.008	0.000	0.000	0.000	0.000
192	A	1098	LYS	1	0.742	1.005	28.088	0.056	0.056	0.000	0.000	0.000	0.000
193	A	1099	THR	0	0.013	-0.086	28.835	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	1099	THR	0	-0.034	0.040	28.480	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1100	LYS	0	0.161	-0.056	28.078	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	1100	LYS	1	0.724	0.998	29.197	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	1101	GLU	0	0.124	-0.073	26.735	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	1101	GLU	-1	-0.942	-0.801	25.715	0.044	0.044	0.000	0.000	0.000	0.000
199	A	1102	GLU	0	0.059	-0.128	23.963	0.011	0.011	0.000	0.000	0.000	0.000
200	A	1102	GLU	-1	-0.832	-0.763	24.068	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	1103	LEU	0	0.042	-0.137	22.889	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	1103	LEU	0	-0.040	0.114	24.868	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	1104	GLN	0	0.145	-0.062	22.915	-0.012	-0.012	0.000	0.000	0.000	0.000
204	A	1104	GLN	0	-0.108	0.069	24.228	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	1105	LYS	0	0.072	-0.088	20.407	0.006	0.006	0.000	0.000	0.000	0.000
206	A	1105	LYS	1	0.762	0.994	20.016	-0.074	-0.074	0.000	0.000	0.000	0.000
207	A	1106	ILE	0	0.126	-0.081	18.510	0.015	0.015	0.000	0.000	0.000	0.000
208	A	1106	ILE	0	-0.091	0.126	19.054	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	1107	LEU	0	0.077	-0.084	18.030	-0.026	-0.026	0.000	0.000	0.000	0.000
210	A	1107	LEU	0	-0.122	0.089	20.361	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1108	GLU	0	0.154	-0.081	17.872	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	1108	GLU	-1	-0.984	-0.847	17.510	0.084	0.084	0.000	0.000	0.000	0.000
213	A	1109	ILE	0	0.060	-0.076	14.223	0.022	0.022	0.000	0.000	0.000	0.000
214	A	1109	ILE	0	-0.134	0.055	13.120	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	1110	LEU	0	0.036	-0.112	13.634	-0.042	-0.042	0.000	0.000	0.000	0.000
216	A	1110	LEU	0	-0.072	0.080	15.952	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	1111	LYS	0	0.095	-0.100	14.692	-0.061	-0.061	0.000	0.000	0.000	0.000
218	A	1111	LYS	1	0.757	1.021	16.705	-0.023	-0.023	0.000	0.000	0.000	0.000
219	A	1112	ASP	0	0.045	-0.089	12.081	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	1112	ASP	-1	-0.964	-0.867	10.013	0.113	0.113	0.000	0.000	0.000	0.000
221	A	1113	LEU	0	0.094	-0.093	9.816	0.007	0.007	0.000	0.000	0.000	0.000
222	A	1113	LEU	0	-0.113	0.082	8.974	-0.039	-0.039	0.000	0.000	0.000	0.000
223	A	1114	ARG	0	0.078	-0.097	10.670	-0.112	-0.112	0.000	0.000	0.000	0.000
224	A	1114	ARG	1	0.789	1.016	14.891	0.104	0.104	0.000	0.000	0.000	0.000
225	A	1115	GLU	0	0.070	-0.131	12.270	-0.060	-0.060	0.000	0.000	0.000	0.000
226	A	1115	GLU	-1	-1.025	-0.855	11.636	0.275	0.275	0.000	0.000	0.000	0.000
227	A	1116	ALA	0	0.140	-0.090	7.714	0.116	0.116	0.000	0.000	0.000	0.000
228	A	1116	ALA	0	-0.118	0.092	6.746	-0.064	-0.064	0.000	0.000	0.000	0.000
229	A	1117	TRP	0	-0.017	-0.147	8.719	-0.120	-0.120	0.000	0.000	0.000	0.000
230	A	1117	TRP	0	-0.103	0.087	10.335	-0.093	-0.093	0.000	0.000	0.000	0.000
231	A	1118	GLU	0	0.126	-0.118	10.923	-0.048	-0.048	0.000	0.000	0.000	0.000
232	A	1118	GLU	-1	-0.940	-0.815	13.818	-0.116	-0.116	0.000	0.000	0.000	0.000
233	A	1119	GLU	0	0.033	-0.122	10.750	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	1119	GLU	-1	-0.830	-0.747	8.360	0.485	0.485	0.000	0.000	0.000	0.000
235	A	1120	VAL	0	0.032	-0.131	9.502	0.135	0.135	0.000	0.000	0.000	0.000
236	A	1120	VAL	0	-0.080	0.099	7.787	-0.054	-0.054	0.000	0.000	0.000	0.000
237	A	1121	LYS	0	0.122	-0.071	10.243	0.017	0.017	0.000	0.000	0.000	0.000
238	A	1121	LYS	1	0.806	1.044	14.677	0.200	0.200	0.000	0.000	0.000	0.000
239	A	1122	LYS	0	0.074	-0.107	13.689	0.003	0.003	0.000	0.000	0.000	0.000
240	A	1122	LYS	1	0.844	1.060	13.181	-0.173	-0.173	0.000	0.000	0.000	0.000
241	A	1123	LYS	0	-0.029	-0.151	10.866	0.048	0.048	0.000	0.000	0.000	0.000
242	A	1123	LYS	1	0.704	0.980	6.539	-0.567	-0.567	0.000	0.000	0.000	0.000
243	A	1124	VAL	0	0.078	-0.101	12.393	0.032	0.032	0.000	0.000	0.000	0.000
244	A	1124	VAL	0	-0.078	0.109	12.075	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	1125	HIS	0	0.124	-0.039	14.225	0.004	0.004	0.000	0.000	0.000	0.000
246	A	1125	HIS	0	-0.117	0.052	17.624	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	1126	HIS	0	0.127	-0.062	16.416	0.001	0.001	0.000	0.000	0.000	0.000
248	A	1126	HIS	0	-0.204	0.023	15.590	0.035	0.035	0.000	0.000	0.000	0.000
249	A	1127	HIS	0	-0.094	-0.130	15.445	0.039	0.039	0.000	0.000	0.000	0.000
250	A	1127	HIS	0	0.021	0.025	14.635	0.027	0.027	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:1002:ARG)