FMO DATABASE

FMODB ID: 8N6YY

Calculation Name: 2YV4-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2YV4

Chain ID: A

ChEMBL ID:

UniProt ID: O73972

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	OptAll
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	197
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-795931.49691
FMO2-HF: Nuclear repulsion	756268.558734
FMO2-HF: Total energy	-39662.938177
FMO2-MP2: Total energy	-39779.827513

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:236:ALA)

Summations of interaction energy for fragment #1(A:236:ALA)

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.
-11.451	-9.828	-0.01	-0.956	-0.656	0.004

Interaction energy analysis for fragmet #1(A:236:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.090 / q_NPA : -0.024

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	238	ASN	0	0.032	-0.014	3.892	-3.846	-2.395	-0.006	-0.916	-0.530	0.004
5	A	238	ASN	0	-0.129	0.052	5.362	0.956	1.012	-0.001	-0.005	-0.049	0.000
6	A	239	ALA	0	0.155	-0.052	6.894	0.165	0.165	0.000	0.000	0.000	0.000
7	A	239	ALA	0	-0.064	0.101	9.191	0.075	0.075	0.000	0.000	0.000	0.000
8	A	240	GLU	0	0.047	-0.120	8.015	-0.369	-0.369	0.000	0.000	0.000	0.000
9	A	240	GLU	-1	-0.881	-0.782	11.504	-0.589	-0.589	0.000	0.000	0.000	0.000
10	A	241	VAL	0	0.062	-0.095	8.571	0.114	0.114	0.000	0.000	0.000	0.000
11	A	241	VAL	0	-0.092	0.098	6.726	0.075	0.075	0.000	0.000	0.000	0.000
12	A	242	ILE	0	0.075	-0.107	9.737	0.022	0.022	0.000	0.000	0.000	0.000
13	A	242	ILE	0	-0.085	0.091	13.444	0.004	0.004	0.000	0.000	0.000	0.000
14	A	243	VAL	0	0.089	-0.081	13.181	0.014	0.014	0.000	0.000	0.000	0.000
15	A	243	VAL	0	-0.061	0.100	12.096	0.017	0.017	0.000	0.000	0.000	0.000
16	A	244	VAL	0	0.058	-0.103	14.432	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	244	VAL	0	-0.091	0.108	17.170	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	245	GLU	0	0.044	-0.118	18.193	0.017	0.017	0.000	0.000	0.000	0.000
19	A	245	GLU	-1	-0.950	-0.835	18.371	0.119	0.119	0.000	0.000	0.000	0.000
20	A	246	GLY	0	0.007	-0.105	20.164	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	247	PRO	0	0.023	0.007	23.780	0.013	0.013	0.000	0.000	0.000	0.000
22	A	248	ARG	0	0.180	0.016	24.870	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	248	ARG	1	0.764	1.017	24.182	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	249	GLU	0	0.072	-0.094	25.912	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	249	GLU	-1	-0.906	-0.800	30.009	0.013	0.013	0.000	0.000	0.000	0.000
26	A	250	LYS	0	0.125	-0.086	27.532	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	250	LYS	1	0.742	0.997	27.198	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	251	VAL	0	0.072	-0.107	23.009	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	251	VAL	0	-0.099	0.112	21.109	0.001	0.001	0.000	0.000	0.000	0.000
30	A	252	LYS	0	0.072	-0.107	23.379	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	252	LYS	1	0.725	0.963	24.445	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	253	GLY	0	0.006	-0.086	25.227	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	254	LYS	0	0.151	0.036	23.700	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	254	LYS	1	0.721	0.993	21.921	0.096	0.096	0.000	0.000	0.000	0.000
35	A	255	ILE	0	0.109	-0.100	21.040	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	255	ILE	0	-0.077	0.095	19.258	0.000	0.000	0.000	0.000	0.000	0.000
37	A	256	THR	0	0.047	-0.088	21.835	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	256	THR	0	-0.085	0.035	25.831	0.001	0.001	0.000	0.000	0.000	0.000
39	A	257	GLU	0	0.089	-0.091	24.969	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	257	GLU	-1	-0.938	-0.790	24.979	-0.103	-0.103	0.000	0.000	0.000	0.000
41	A	258	LEU	0	0.045	-0.111	20.909	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	258	LEU	0	-0.060	0.092	19.139	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	259	VAL	0	0.085	-0.087	20.897	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	259	VAL	0	-0.077	0.101	20.144	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	260	LYS	0	0.102	-0.088	21.861	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	260	LYS	1	0.844	1.051	26.198	0.115	0.115	0.000	0.000	0.000	0.000
47	A	261	GLU	0	0.117	-0.073	24.209	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	261	GLU	-1	-0.996	-0.835	22.965	-0.242	-0.242	0.000	0.000	0.000	0.000
49	A	262	LEU	0	0.052	-0.102	20.052	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	262	LEU	0	-0.104	0.070	17.518	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	263	LYS	0	0.118	-0.074	21.419	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	263	LYS	1	0.716	0.974	22.113	0.234	0.234	0.000	0.000	0.000	0.000
53	A	264	GLU	0	0.107	-0.068	23.388	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	264	GLU	-1	-1.037	-0.871	26.598	-0.190	-0.190	0.000	0.000	0.000	0.000
55	A	265	ARG	0	-0.016	-0.113	23.301	0.008	0.008	0.000	0.000	0.000	0.000
56	A	265	ARG	1	0.741	0.994	19.762	0.341	0.341	0.000	0.000	0.000	0.000
57	A	266	GLY	0	0.019	-0.108	22.945	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	267	LYS	0	0.028	-0.006	18.937	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	267	LYS	1	0.752	0.975	16.154	0.697	0.697	0.000	0.000	0.000	0.000
60	A	268	LYS	0	0.167	-0.052	18.380	0.056	0.056	0.000	0.000	0.000	0.000
61	A	268	LYS	1	0.678	0.977	17.285	0.445	0.445	0.000	0.000	0.000	0.000
62	A	269	VAL	0	0.067	-0.119	16.589	-0.102	-0.102	0.000	0.000	0.000	0.000
63	A	269	VAL	0	-0.109	0.111	16.863	0.007	0.007	0.000	0.000	0.000	0.000
64	A	270	GLY	0	0.011	-0.116	15.305	0.037	0.037	0.000	0.000	0.000	0.000
65	A	271	VAL	0	0.063	-0.018	15.564	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	271	VAL	0	-0.094	0.113	17.705	0.004	0.004	0.000	0.000	0.000	0.000
67	A	272	ILE	0	0.110	-0.092	13.600	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	272	ILE	0	-0.120	0.113	10.762	0.023	0.023	0.000	0.000	0.000	0.000
69	A	273	GLY	0	0.051	-0.115	15.065	0.038	0.038	0.000	0.000	0.000	0.000
70	A	274	SER	0	0.035	0.008	18.387	0.015	0.015	0.000	0.000	0.000	0.000
71	A	274	SER	0	-0.087	0.023	22.675	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	275	GLU	0	0.048	-0.119	21.741	0.007	0.007	0.000	0.000	0.000	0.000
73	A	275	GLU	-1	-0.919	-0.795	23.751	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	276	SER	0	0.081	-0.089	20.952	0.001	0.001	0.000	0.000	0.000	0.000
75	A	276	SER	0	0.001	0.096	22.130	0.001	0.001	0.000	0.000	0.000	0.000
76	A	277	TYR	0	0.026	-0.072	21.759	-0.024	-0.024	0.000	0.000	0.000	0.000
77	A	277	TYR	0	-0.070	0.072	20.771	0.004	0.004	0.000	0.000	0.000	0.000
78	A	278	ASN	0	0.131	-0.039	24.073	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	278	ASN	0	-0.139	0.045	26.240	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	279	ALA	0	0.185	-0.087	20.120	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	279	ALA	0	-0.114	0.080	19.248	0.000	0.000	0.000	0.000	0.000	0.000
82	A	280	ASP	0	-0.016	-0.135	19.961	0.036	0.036	0.000	0.000	0.000	0.000
83	A	280	ASP	-1	-0.826	-0.795	19.465	-0.310	-0.310	0.000	0.000	0.000	0.000
84	A	281	GLU	0	0.009	-0.125	17.208	0.007	0.007	0.000	0.000	0.000	0.000
85	A	281	GLU	-1	-0.779	-0.744	16.423	-0.313	-0.313	0.000	0.000	0.000	0.000
86	A	282	PHE	0	0.047	-0.099	17.921	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	282	PHE	0	-0.071	0.094	19.066	0.003	0.003	0.000	0.000	0.000	0.000
88	A	283	PHE	0	0.094	-0.082	15.654	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	283	PHE	0	-0.116	0.080	14.947	0.017	0.017	0.000	0.000	0.000	0.000
90	A	284	PHE	0	0.157	-0.073	17.032	0.005	0.005	0.000	0.000	0.000	0.000
91	A	284	PHE	0	-0.113	0.102	19.751	0.003	0.003	0.000	0.000	0.000	0.000
92	A	285	LEU	0	0.077	-0.122	15.801	0.036	0.036	0.000	0.000	0.000	0.000
93	A	285	LEU	0	-0.110	0.114	14.466	0.003	0.003	0.000	0.000	0.000	0.000
94	A	286	GLY	0	-0.015	-0.112	16.776	0.070	0.070	0.000	0.000	0.000	0.000
95	A	287	SER	0	0.025	0.003	19.591	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	287	SER	0	-0.080	0.047	23.955	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	288	SER	0	0.019	-0.094	21.173	-0.022	-0.022	0.000	0.000	0.000	0.000
98	A	288	SER	0	-0.040	0.042	22.377	0.012	0.012	0.000	0.000	0.000	0.000
99	A	289	VAL	0	0.128	-0.088	18.828	0.014	0.014	0.000	0.000	0.000	0.000
100	A	289	VAL	0	-0.049	0.118	18.450	0.000	0.000	0.000	0.000	0.000	0.000
101	A	290	GLU	0	0.101	-0.083	17.755	0.077	0.077	0.000	0.000	0.000	0.000
102	A	290	GLU	-1	-0.861	-0.774	19.944	0.387	0.387	0.000	0.000	0.000	0.000
103	A	291	GLU	0	0.064	-0.121	17.694	0.069	0.069	0.000	0.000	0.000	0.000
104	A	291	GLU	-1	-0.819	-0.729	19.311	0.215	0.215	0.000	0.000	0.000	0.000
105	A	292	VAL	0	0.090	-0.074	15.517	0.015	0.015	0.000	0.000	0.000	0.000
106	A	292	VAL	0	-0.065	0.108	14.217	0.000	0.000	0.000	0.000	0.000	0.000
107	A	293	ALA	0	0.117	-0.103	13.523	0.097	0.097	0.000	0.000	0.000	0.000
108	A	293	ALA	0	-0.084	0.118	14.917	0.000	0.000	0.000	0.000	0.000	0.000
109	A	294	LYS	0	0.068	-0.085	12.866	0.213	0.213	0.000	0.000	0.000	0.000
110	A	294	LYS	1	0.741	0.991	16.198	-0.401	-0.401	0.000	0.000	0.000	0.000
111	A	295	ASN	0	0.039	-0.148	13.154	0.074	0.074	0.000	0.000	0.000	0.000
112	A	295	ASN	0	-0.111	0.093	15.013	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	296	LEU	0	0.151	-0.067	10.895	-0.105	-0.105	0.000	0.000	0.000	0.000
114	A	296	LEU	0	-0.062	0.130	8.983	0.014	0.014	0.000	0.000	0.000	0.000
115	A	297	PHE	0	0.092	-0.093	7.413	-0.163	-0.163	0.000	0.000	0.000	0.000
116	A	297	PHE	0	-0.088	0.079	6.220	0.187	0.187	0.000	0.000	0.000	0.000
117	A	298	LYS	0	0.060	-0.081	7.898	-0.087	-0.087	0.000	0.000	0.000	0.000
118	A	298	LYS	1	0.876	1.062	12.041	-0.220	-0.220	0.000	0.000	0.000	0.000
119	A	299	ALA	0	0.091	-0.105	10.690	-0.149	-0.149	0.000	0.000	0.000	0.000
120	A	299	ALA	0	-0.083	0.091	11.644	0.007	0.007	0.000	0.000	0.000	0.000
121	A	300	LEU	0	0.089	-0.093	7.197	-0.166	-0.166	0.000	0.000	0.000	0.000
122	A	300	LEU	0	-0.062	0.103	5.384	0.085	0.085	0.000	0.000	0.000	0.000
123	A	301	ARG	0	0.117	-0.073	7.727	-0.348	-0.348	0.000	0.000	0.000	0.000
124	A	301	ARG	1	0.829	1.022	6.397	-0.785	-0.785	0.000	0.000	0.000	0.000
125	A	302	TYR	0	0.076	-0.064	8.344	-0.146	-0.146	0.000	0.000	0.000	0.000
126	A	302	TYR	0	-0.152	0.030	12.822	0.038	0.038	0.000	0.000	0.000	0.000
127	A	303	MET	0	0.091	-0.102	11.323	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	303	MET	0	-0.122	0.093	10.429	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	304	ASP	0	0.109	-0.083	8.593	0.120	0.120	0.000	0.000	0.000	0.000
130	A	304	ASP	-1	-0.903	-0.810	6.542	-2.597	-2.597	0.000	0.000	0.000	0.000
131	A	305	LYS	0	0.121	-0.056	9.999	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	305	LYS	1	0.823	1.033	11.683	0.370	0.370	0.000	0.000	0.000	0.000
133	A	306	ALA	0	0.019	-0.132	12.430	0.047	0.047	0.000	0.000	0.000	0.000
134	A	306	ALA	0	-0.084	0.119	14.761	0.015	0.015	0.000	0.000	0.000	0.000
135	A	307	GLY	0	-0.016	-0.105	13.451	0.077	0.077	0.000	0.000	0.000	0.000
136	A	308	VAL	0	0.093	-0.003	13.269	0.057	0.057	0.000	0.000	0.000	0.000
137	A	308	VAL	0	-0.151	0.074	12.677	0.017	0.017	0.000	0.000	0.000	0.000
138	A	309	ASP	0	0.087	-0.081	12.397	-0.210	-0.210	0.000	0.000	0.000	0.000
139	A	309	ASP	-1	-0.870	-0.801	15.536	-0.697	-0.697	0.000	0.000	0.000	0.000
140	A	310	VAL	0	0.034	-0.111	12.663	-0.194	-0.194	0.000	0.000	0.000	0.000
141	A	310	VAL	0	-0.077	0.106	13.807	0.017	0.017	0.000	0.000	0.000	0.000
142	A	311	VAL	0	0.147	-0.079	11.133	0.089	0.089	0.000	0.000	0.000	0.000
143	A	311	VAL	0	-0.123	0.104	10.214	0.008	0.008	0.000	0.000	0.000	0.000
144	A	312	ILE	0	0.105	-0.093	12.113	0.012	0.012	0.000	0.000	0.000	0.000
145	A	312	ILE	0	-0.073	0.113	16.106	0.005	0.005	0.000	0.000	0.000	0.000
146	A	313	ALA	0	0.074	-0.101	12.944	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	313	ALA	0	-0.081	0.096	12.081	0.025	0.025	0.000	0.000	0.000	0.000
148	A	314	GLU	0	0.113	-0.107	14.233	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	314	GLU	-1	-0.893	-0.719	18.174	0.049	0.049	0.000	0.000	0.000	0.000
150	A	315	GLY	0	-0.012	-0.123	17.319	0.052	0.052	0.000	0.000	0.000	0.000
151	A	316	VAL	0	0.071	-0.006	17.887	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	316	VAL	0	-0.109	0.099	20.926	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	317	GLU	0	0.118	-0.120	21.406	0.039	0.039	0.000	0.000	0.000	0.000
154	A	317	GLU	-1	-0.947	-0.817	23.652	0.086	0.086	0.000	0.000	0.000	0.000
155	A	318	GLU	0	0.056	-0.105	23.750	0.024	0.024	0.000	0.000	0.000	0.000
156	A	318	GLU	-1	-0.883	-0.795	25.996	0.087	0.087	0.000	0.000	0.000	0.000
157	A	319	ARG	0	0.016	-0.099	24.524	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	319	ARG	1	0.845	1.027	23.836	-0.163	-0.163	0.000	0.000	0.000	0.000
159	A	320	GLY	0	0.043	-0.087	22.036	0.025	0.025	0.000	0.000	0.000	0.000
160	A	321	LEU	0	0.002	-0.022	18.886	0.053	0.053	0.000	0.000	0.000	0.000
161	A	321	LEU	0	-0.047	0.116	18.783	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	322	GLY	0	0.091	-0.062	17.016	0.042	0.042	0.000	0.000	0.000	0.000
163	A	323	LEU	0	0.153	0.017	16.060	0.043	0.043	0.000	0.000	0.000	0.000
164	A	323	LEU	0	-0.098	0.109	17.416	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	324	ALA	0	0.054	-0.109	15.924	0.083	0.083	0.000	0.000	0.000	0.000
166	A	324	ALA	0	-0.090	0.089	16.631	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	325	VAL	0	0.041	-0.110	12.779	0.162	0.162	0.000	0.000	0.000	0.000
168	A	325	VAL	0	-0.078	0.104	11.820	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	326	MET	0	0.112	-0.102	11.439	0.187	0.187	0.000	0.000	0.000	0.000
170	A	326	MET	0	-0.067	0.113	14.130	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	327	ASN	0	0.088	-0.081	11.517	0.157	0.157	0.000	0.000	0.000	0.000
172	A	327	ASN	0	-0.134	0.061	14.643	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	328	ARG	0	0.062	-0.099	10.817	0.197	0.197	0.000	0.000	0.000	0.000
174	A	328	ARG	1	0.732	1.012	9.333	-1.576	-1.576	0.000	0.000	0.000	0.000
175	A	329	LEU	0	0.091	-0.113	7.232	0.681	0.681	0.000	0.000	0.000	0.000
176	A	329	LEU	0	-0.081	0.122	5.953	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	330	ARG	0	0.038	-0.069	7.013	0.269	0.269	0.000	0.000	0.000	0.000
178	A	330	ARG	1	0.765	0.968	5.829	-4.293	-4.293	0.000	0.000	0.000	0.000
179	A	331	LYS	0	0.176	-0.018	9.381	-0.277	-0.277	0.000	0.000	0.000	0.000
180	A	331	LYS	1	0.913	1.061	11.426	-0.626	-0.626	0.000	0.000	0.000	0.000
181	A	332	ALA	0	0.074	-0.106	8.077	0.404	0.404	0.000	0.000	0.000	0.000
182	A	332	ALA	0	-0.080	0.109	8.234	0.012	0.012	0.000	0.000	0.000	0.000
183	A	333	SER	0	0.007	-0.086	4.197	0.912	1.025	-0.001	-0.007	-0.105	0.000
184	A	333	SER	0	-0.058	0.044	4.029	0.012	0.063	0.000	-0.025	-0.025	0.000
185	A	334	GLY	0	0.032	-0.082	5.073	-1.423	-1.471	-0.002	-0.003	0.053	0.000
186	A	335	TYR	0	0.015	0.005	7.065	-0.228	-0.228	0.000	0.000	0.000	0.000
187	A	335	TYR	0	-0.087	0.071	7.851	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	336	LYS	0	0.145	-0.060	9.694	0.067	0.067	0.000	0.000	0.000	0.000
189	A	336	LYS	1	0.727	0.984	13.644	0.455	0.455	0.000	0.000	0.000	0.000
190	A	337	ILE	0	0.050	-0.125	13.448	0.030	0.030	0.000	0.000	0.000	0.000
191	A	337	ILE	0	-0.055	0.119	14.411	0.004	0.004	0.000	0.000	0.000	0.000
192	A	338	VAL	0	0.030	-0.127	16.074	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	338	VAL	0	-0.060	0.120	17.533	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	339	LYS	0	0.182	-0.064	19.327	0.017	0.017	0.000	0.000	0.000	0.000
195	A	339	LYS	1	0.865	1.076	22.654	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	340	ALA	0	-0.136	-0.188	22.269	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	340	ALA	0	0.052	0.056	23.375	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:236:ALA)