FMO DATABASE

FMODB ID: VKNM1

Calculation Name: 1JOS-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 1JOS

Chain ID: A

ChEMBL ID:

UniProt ID: P45141

Base Structure: X-ray

Registration Date: 2025-07-08

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	192
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-747227.245209
FMO2-HF: Nuclear repulsion	706736.89306
FMO2-HF: Total energy	-40490.352149
FMO2-MP2: Total energy	-40606.305493

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:7:ARG)

Summations of interaction energy for fragment #1(A:7: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.
-1.215	2.454	0.082	-1.68	-2.074	-0.006

Interaction energy analysis for fragmet #1(A:7:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.135 / q_NPA : 0.028

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	8	SER	0	0.026	0.127	3.711	-0.182	0.305	0.009	-0.246	-0.250	-0.001
5	A	9	ASP	0	0.026	-0.106	3.112	-0.609	0.869	0.044	-0.678	-0.844	0.000
6	A	9	ASP	-1	-0.946	-0.830	3.271	-1.380	-0.217	0.030	-0.633	-0.561	-0.005
7	A	10	ARG	0	0.096	-0.063	3.529	0.357	0.603	0.005	-0.076	-0.175	0.000
8	A	10	ARG	1	0.818	1.025	4.282	0.602	0.657	-0.001	-0.011	-0.043	0.000
9	A	11	VAL	0	0.051	-0.095	5.020	0.591	0.629	-0.002	-0.009	-0.027	0.000
10	A	11	VAL	0	-0.047	0.090	5.074	-0.116	-0.089	-0.001	-0.005	-0.021	0.000
11	A	12	ALA	0	0.125	-0.104	6.789	0.386	0.386	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.044	0.126	8.022	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.155	-0.057	8.061	0.197	0.197	0.000	0.000	0.000	0.000
14	A	13	GLN	0	-0.108	0.079	8.749	0.009	0.009	0.000	0.000	0.000	0.000
15	A	14	GLU	0	-0.005	-0.140	9.250	0.192	0.192	0.000	0.000	0.000	0.000
16	A	14	GLU	-1	-0.867	-0.803	9.000	-0.653	-0.653	0.000	0.000	0.000	0.000
17	A	15	ILE	0	0.119	-0.068	10.901	0.143	0.143	0.000	0.000	0.000	0.000
18	A	15	ILE	0	-0.067	0.085	10.774	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	16	GLN	0	0.109	-0.088	12.529	0.083	0.083	0.000	0.000	0.000	0.000
20	A	16	GLN	0	-0.124	0.108	13.299	0.047	0.047	0.000	0.000	0.000	0.000
21	A	17	LYS	0	0.023	-0.119	13.946	0.070	0.070	0.000	0.000	0.000	0.000
22	A	17	LYS	1	0.756	0.969	11.645	0.431	0.431	0.000	0.000	0.000	0.000
23	A	18	GLU	0	0.070	-0.106	15.308	0.074	0.074	0.000	0.000	0.000	0.000
24	A	18	GLU	-1	-0.992	-0.857	15.318	-0.416	-0.416	0.000	0.000	0.000	0.000
25	A	19	ILE	0	0.044	-0.095	16.537	0.047	0.047	0.000	0.000	0.000	0.000
26	A	19	ILE	0	-0.068	0.090	16.729	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	20	ALA	0	0.102	-0.101	18.371	0.030	0.030	0.000	0.000	0.000	0.000
28	A	20	ALA	0	-0.019	0.116	19.109	0.005	0.005	0.000	0.000	0.000	0.000
29	A	21	VAL	0	0.042	-0.116	20.292	0.033	0.033	0.000	0.000	0.000	0.000
30	A	21	VAL	0	-0.091	0.106	20.495	0.003	0.003	0.000	0.000	0.000	0.000
31	A	22	ILE	0	0.067	-0.089	21.387	0.035	0.035	0.000	0.000	0.000	0.000
32	A	22	ILE	0	-0.097	0.082	19.379	0.001	0.001	0.000	0.000	0.000	0.000
33	A	23	LEU	0	0.051	-0.116	22.392	0.021	0.021	0.000	0.000	0.000	0.000
34	A	23	LEU	0	-0.047	0.125	20.859	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	24	GLN	0	0.126	-0.084	24.172	0.017	0.017	0.000	0.000	0.000	0.000
36	A	24	GLN	0	-0.104	0.080	25.255	0.001	0.001	0.000	0.000	0.000	0.000
37	A	25	ARG	0	0.032	-0.140	26.083	0.023	0.023	0.000	0.000	0.000	0.000
38	A	25	ARG	1	0.751	1.009	24.155	0.238	0.238	0.000	0.000	0.000	0.000
39	A	26	GLU	0	-0.021	-0.165	26.717	0.019	0.019	0.000	0.000	0.000	0.000
40	A	26	GLU	-1	-0.837	-0.765	25.832	-0.221	-0.221	0.000	0.000	0.000	0.000
41	A	27	VAL	0	0.043	-0.085	27.779	0.009	0.009	0.000	0.000	0.000	0.000
42	A	27	VAL	0	-0.056	0.125	26.400	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	28	LYS	0	0.067	-0.095	29.172	0.003	0.003	0.000	0.000	0.000	0.000
44	A	28	LYS	1	0.779	1.023	30.483	0.156	0.156	0.000	0.000	0.000	0.000
45	A	29	ASP	0	0.108	-0.118	32.783	0.004	0.004	0.000	0.000	0.000	0.000
46	A	29	ASP	-1	-0.878	-0.783	32.784	-0.122	-0.122	0.000	0.000	0.000	0.000
47	A	30	PRO	0	-0.049	-0.130	34.285	0.000	0.000	0.000	0.000	0.000	0.000
48	A	31	ARG	0	0.040	-0.021	36.651	0.005	0.005	0.000	0.000	0.000	0.000
49	A	31	ARG	1	0.845	1.037	36.507	0.088	0.088	0.000	0.000	0.000	0.000
50	A	32	ILE	0	0.037	-0.094	32.298	0.007	0.007	0.000	0.000	0.000	0.000
51	A	32	ILE	0	-0.088	0.131	29.910	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	33	GLY	0	0.012	-0.117	32.271	0.001	0.001	0.000	0.000	0.000	0.000
53	A	34	MET	0	0.120	0.003	29.613	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	34	MET	0	-0.104	0.121	26.633	0.002	0.002	0.000	0.000	0.000	0.000
55	A	35	VAL	0	0.109	-0.103	26.263	0.012	0.012	0.000	0.000	0.000	0.000
56	A	35	VAL	0	-0.104	0.103	24.194	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	36	THR	0	-0.008	-0.123	23.972	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	36	THR	0	-0.022	0.092	23.043	0.005	0.005	0.000	0.000	0.000	0.000
59	A	37	VAL	0	0.051	-0.083	19.454	0.009	0.009	0.000	0.000	0.000	0.000
60	A	37	VAL	0	-0.117	0.092	18.323	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	38	SER	0	-0.004	-0.118	19.690	0.001	0.001	0.000	0.000	0.000	0.000
62	A	38	SER	0	-0.049	0.041	20.286	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	39	ASP	0	0.080	-0.109	15.674	0.023	0.023	0.000	0.000	0.000	0.000
64	A	39	ASP	-1	-0.883	-0.801	13.825	-0.322	-0.322	0.000	0.000	0.000	0.000
65	A	40	VAL	0	-0.007	-0.132	13.184	0.024	0.024	0.000	0.000	0.000	0.000
66	A	40	VAL	0	-0.112	0.083	11.413	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	41	GLU	0	0.127	-0.113	10.230	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	41	GLU	-1	-0.850	-0.756	11.098	-0.327	-0.327	0.000	0.000	0.000	0.000
69	A	42	VAL	0	0.052	-0.101	8.171	0.152	0.152	0.000	0.000	0.000	0.000
70	A	42	VAL	0	-0.140	0.104	6.876	-0.083	-0.083	0.000	0.000	0.000	0.000
71	A	43	SER	0	0.087	-0.070	7.411	-0.083	-0.083	0.000	0.000	0.000	0.000
72	A	43	SER	0	-0.078	0.037	9.339	0.004	0.004	0.000	0.000	0.000	0.000
73	A	44	SER	0	0.095	-0.056	4.569	-0.703	-0.708	-0.002	-0.003	0.009	0.000
74	A	44	SER	0	-0.044	0.080	5.554	0.178	0.178	0.000	0.000	0.000	0.000
75	A	45	ASP	0	-0.018	-0.135	4.608	-0.636	-0.632	-0.002	-0.006	0.003	0.000
76	A	45	ASP	-1	-0.843	-0.781	8.797	-0.825	-0.825	0.000	0.000	0.000	0.000
77	A	46	LEU	0	-0.005	-0.114	6.320	0.157	0.157	0.000	0.000	0.000	0.000
78	A	46	LEU	0	-0.114	0.077	3.575	-0.341	-0.165	0.002	-0.013	-0.165	0.000
79	A	47	SER	0	0.093	-0.077	7.299	0.048	0.048	0.000	0.000	0.000	0.000
80	A	47	SER	0	-0.025	0.082	11.151	0.061	0.061	0.000	0.000	0.000	0.000
81	A	48	TYR	0	0.022	-0.107	10.425	0.100	0.100	0.000	0.000	0.000	0.000
82	A	48	TYR	0	-0.105	0.080	11.829	0.037	0.037	0.000	0.000	0.000	0.000
83	A	49	ALA	0	0.156	-0.080	10.758	-0.150	-0.150	0.000	0.000	0.000	0.000
84	A	49	ALA	0	-0.078	0.108	11.893	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	50	LYS	0	-0.006	-0.113	12.738	0.075	0.075	0.000	0.000	0.000	0.000
86	A	50	LYS	1	0.714	0.958	13.806	0.350	0.350	0.000	0.000	0.000	0.000
87	A	51	ILE	0	0.068	-0.093	14.704	-0.048	-0.048	0.000	0.000	0.000	0.000
88	A	51	ILE	0	-0.087	0.085	15.026	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	52	PHE	0	0.160	-0.066	17.218	0.026	0.026	0.000	0.000	0.000	0.000
90	A	52	PHE	0	-0.097	0.101	15.063	0.008	0.008	0.000	0.000	0.000	0.000
91	A	53	VAL	0	0.022	-0.113	19.144	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	53	VAL	0	-0.059	0.086	20.996	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	54	THR	0	0.096	-0.049	22.334	0.010	0.010	0.000	0.000	0.000	0.000
94	A	54	THR	0	0.012	0.092	23.998	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	55	PHE	0	0.020	-0.120	25.669	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	55	PHE	0	-0.041	0.090	26.429	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	56	LEU	0	0.159	-0.025	28.983	0.007	0.007	0.000	0.000	0.000	0.000
98	A	56	LEU	0	-0.149	0.053	31.185	0.000	0.000	0.000	0.000	0.000	0.000
99	A	57	PHE	0	0.061	-0.095	31.559	0.008	0.008	0.000	0.000	0.000	0.000
100	A	57	PHE	0	-0.168	0.054	35.021	0.002	0.002	0.000	0.000	0.000	0.000
101	A	58	ASP	0	0.069	-0.127	32.023	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	58	ASP	-1	-0.944	-0.811	31.173	-0.090	-0.090	0.000	0.000	0.000	0.000
103	A	59	HIS	0	0.112	-0.082	33.343	0.001	0.001	0.000	0.000	0.000	0.000
104	A	59	HIS	0	-0.096	0.073	37.604	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	60	ASP	0	0.116	-0.074	36.597	0.005	0.005	0.000	0.000	0.000	0.000
106	A	60	ASP	-1	-0.969	-0.845	37.624	-0.083	-0.083	0.000	0.000	0.000	0.000
107	A	61	GLU	0	0.122	-0.132	34.826	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	61	GLU	-1	-0.992	-0.828	34.254	-0.082	-0.082	0.000	0.000	0.000	0.000
109	A	62	MET	0	0.141	-0.082	34.757	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	62	MET	0	-0.114	0.090	38.023	0.002	0.002	0.000	0.000	0.000	0.000
111	A	63	ALA	0	0.036	-0.114	35.807	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	63	ALA	0	-0.083	0.093	36.001	0.001	0.001	0.000	0.000	0.000	0.000
113	A	64	ILE	0	0.113	-0.094	31.871	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	64	ILE	0	-0.075	0.116	29.844	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	65	GLU	0	0.112	-0.089	30.914	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	65	GLU	-1	-0.932	-0.793	31.128	-0.134	-0.134	0.000	0.000	0.000	0.000
117	A	66	GLN	0	0.085	-0.107	31.476	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	66	GLN	0	-0.130	0.081	34.771	0.005	0.005	0.000	0.000	0.000	0.000
119	A	67	GLY	0	0.011	-0.100	30.853	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	68	MET	0	0.078	-0.033	27.327	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	68	MET	0	-0.082	0.131	23.961	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	69	LYS	0	0.121	-0.099	27.395	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	69	LYS	1	0.734	1.013	30.342	0.148	0.148	0.000	0.000	0.000	0.000
124	A	70	GLY	0	-0.082	-0.126	29.414	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	71	LEU	0	0.039	-0.020	25.637	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	71	LEU	0	-0.040	0.120	24.258	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	72	GLU	0	0.083	-0.115	24.684	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	72	GLU	-1	-0.947	-0.806	25.184	-0.192	-0.192	0.000	0.000	0.000	0.000
129	A	73	LYS	0	0.081	-0.099	25.744	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	73	LYS	1	0.844	1.049	29.943	0.160	0.160	0.000	0.000	0.000	0.000
131	A	74	ALA	0	0.035	-0.121	26.815	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	74	ALA	0	-0.051	0.122	26.499	0.002	0.002	0.000	0.000	0.000	0.000
133	A	75	SER	0	0.001	-0.115	22.781	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	75	SER	0	-0.033	0.099	21.828	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	76	PRO	0	0.003	-0.110	22.106	-0.032	-0.032	0.000	0.000	0.000	0.000
136	A	77	TYR	0	0.099	0.025	22.862	-0.030	-0.030	0.000	0.000	0.000	0.000
137	A	77	TYR	0	-0.106	0.061	26.220	0.000	0.000	0.000	0.000	0.000	0.000
138	A	78	ILE	0	0.114	-0.074	22.032	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	78	ILE	0	-0.054	0.119	19.885	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	79	ARG	0	0.120	-0.095	18.556	-0.032	-0.032	0.000	0.000	0.000	0.000
141	A	79	ARG	1	0.702	0.967	16.578	0.543	0.543	0.000	0.000	0.000	0.000
142	A	80	SER	0	-0.014	-0.098	18.807	-0.059	-0.059	0.000	0.000	0.000	0.000
143	A	80	SER	0	-0.087	0.044	22.839	0.017	0.017	0.000	0.000	0.000	0.000
144	A	81	LEU	0	0.032	-0.122	20.883	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	81	LEU	0	-0.058	0.115	21.777	0.002	0.002	0.000	0.000	0.000	0.000
146	A	82	LEU	0	0.070	-0.110	16.858	0.019	0.019	0.000	0.000	0.000	0.000
147	A	82	LEU	0	-0.060	0.124	15.304	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	83	GLY	0	0.005	-0.105	16.188	-0.050	-0.050	0.000	0.000	0.000	0.000
149	A	84	LYS	0	0.101	0.030	17.242	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	84	LYS	1	0.824	1.043	21.194	0.288	0.288	0.000	0.000	0.000	0.000
151	A	85	ALA	0	-0.019	-0.156	18.401	0.020	0.020	0.000	0.000	0.000	0.000
152	A	85	ALA	0	-0.049	0.128	17.836	0.002	0.002	0.000	0.000	0.000	0.000
153	A	86	MET	0	0.065	-0.135	13.747	0.054	0.054	0.000	0.000	0.000	0.000
154	A	86	MET	0	-0.106	0.112	10.464	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	87	ARG	0	0.014	-0.068	13.671	-0.073	-0.073	0.000	0.000	0.000	0.000
156	A	87	ARG	1	0.845	1.041	15.418	0.385	0.385	0.000	0.000	0.000	0.000
157	A	88	LEU	0	0.095	-0.132	12.193	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	88	LEU	0	-0.025	0.125	9.510	-0.028	-0.028	0.000	0.000	0.000	0.000
159	A	89	ARG	0	0.108	-0.029	12.357	0.100	0.100	0.000	0.000	0.000	0.000
160	A	89	ARG	1	0.834	1.042	12.759	0.656	0.656	0.000	0.000	0.000	0.000
161	A	90	ILE	0	0.045	-0.123	12.230	0.125	0.125	0.000	0.000	0.000	0.000
162	A	90	ILE	0	-0.102	0.092	10.731	0.013	0.013	0.000	0.000	0.000	0.000
163	A	91	VAL	0	0.131	-0.115	11.834	-0.224	-0.224	0.000	0.000	0.000	0.000
164	A	91	VAL	0	-0.088	0.119	14.803	0.005	0.005	0.000	0.000	0.000	0.000
165	A	92	PRO	0	-0.025	-0.078	10.510	0.105	0.105	0.000	0.000	0.000	0.000
166	A	93	GLU	0	0.121	0.021	13.213	0.066	0.066	0.000	0.000	0.000	0.000
167	A	93	GLU	-1	-0.887	-0.810	15.716	-0.456	-0.456	0.000	0.000	0.000	0.000
168	A	94	ILE	0	-0.030	-0.115	14.866	-0.081	-0.081	0.000	0.000	0.000	0.000
169	A	94	ILE	0	-0.069	0.096	15.421	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	95	ARG	0	0.133	-0.049	17.112	0.043	0.043	0.000	0.000	0.000	0.000
171	A	95	ARG	1	0.844	1.048	16.828	0.308	0.308	0.000	0.000	0.000	0.000
172	A	96	PHE	0	0.084	-0.118	18.472	-0.039	-0.039	0.000	0.000	0.000	0.000
173	A	96	PHE	0	-0.064	0.105	20.964	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	97	ILE	0	0.077	-0.106	20.603	0.020	0.020	0.000	0.000	0.000	0.000
175	A	97	ILE	0	-0.114	0.080	18.410	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	98	TYR	0	0.154	-0.072	21.765	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	98	TYR	0	-0.082	0.102	25.872	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	99	ASP	0	0.081	-0.122	22.313	0.010	0.010	0.000	0.000	0.000	0.000
179	A	99	ASP	-1	-0.890	-0.724	21.210	-0.148	-0.148	0.000	0.000	0.000	0.000
180	A	100	GLN	0	0.047	-0.087	23.196	0.003	0.003	0.000	0.000	0.000	0.000
181	A	100	GLN	0	-0.127	0.060	26.638	0.004	0.004	0.000	0.000	0.000	0.000
182	A	101	SER	0	0.033	-0.104	23.625	0.015	0.015	0.000	0.000	0.000	0.000
183	A	101	SER	0	-0.054	0.039	22.293	0.005	0.005	0.000	0.000	0.000	0.000
184	A	102	LEU	0	0.088	-0.082	24.952	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	102	LEU	0	-0.122	0.091	27.826	0.002	0.002	0.000	0.000	0.000	0.000
186	A	103	VAL	0	0.044	-0.125	26.537	0.002	0.002	0.000	0.000	0.000	0.000
187	A	103	VAL	0	-0.064	0.112	26.222	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	104	GLU	0	0.098	-0.067	28.564	0.000	0.000	0.000	0.000	0.000	0.000
189	A	104	GLU	-1	-1.051	-0.883	30.370	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	105	GLY	0	0.019	-0.096	30.414	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	106	MET	0	-0.084	-0.049	31.506	0.004	0.004	0.000	0.000	0.000	0.000
192	A	106	MET	0	0.025	0.016	35.207	-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:7:ARG)