FMO DATABASE

FMODB ID: 6677Z

Calculation Name: 2BHV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BHV

Chain ID: A

ChEMBL ID:

UniProt ID: O24883

Base Structure: X-ray

Registration Date: 2023-03-13

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	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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1902734.559671
FMO2-HF: Nuclear repulsion	1828335.806887
FMO2-HF: Total energy	-74398.752785
FMO2-MP2: Total energy	-74615.915569

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:166:ASN)

Summations of interaction energy for fragment #1(A:166:ASN)

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.
-2.987	0.646	0.973	-1.733	-2.872	0.005

Interaction energy analysis for fragmet #1(A:166:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.022

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	168	LEU	0	0.026	-0.007	3.837	-5.838	-3.593	0.021	-1.080	-1.187	0.006
4	A	169	LEU	0	-0.023	-0.002	2.564	-1.741	-0.601	0.953	-0.626	-1.466	-0.001
5	A	170	ARG	1	0.814	0.889	4.983	0.319	0.429	-0.001	-0.009	-0.100	0.000
6	A	171	THR	0	0.006	0.015	7.436	0.837	0.837	0.000	0.000	0.000	0.000
7	A	172	ILE	0	-0.044	-0.002	9.655	-0.286	-0.286	0.000	0.000	0.000	0.000
8	A	173	THR	0	0.020	-0.012	12.753	0.139	0.139	0.000	0.000	0.000	0.000
9	A	174	ALA	0	-0.011	-0.010	13.968	-0.138	-0.138	0.000	0.000	0.000	0.000
10	A	175	ASP	-1	-0.885	-0.943	16.898	0.535	0.535	0.000	0.000	0.000	0.000
11	A	176	LYS	1	0.893	0.958	14.441	-0.406	-0.406	0.000	0.000	0.000	0.000
12	A	177	MET	0	-0.032	-0.007	18.807	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	178	ILE	0	-0.012	-0.018	18.821	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	179	PRO	0	-0.002	0.027	22.218	0.005	0.005	0.000	0.000	0.000	0.000
15	A	180	ALA	0	0.011	-0.009	25.527	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	181	PHE	0	0.026	0.026	27.817	0.001	0.001	0.000	0.000	0.000	0.000
17	A	182	LEU	0	-0.018	-0.007	31.368	0.002	0.002	0.000	0.000	0.000	0.000
18	A	183	ILE	0	-0.015	-0.015	32.120	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	184	THR	0	-0.063	-0.024	35.197	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	185	PRO	0	0.040	0.026	36.627	0.008	0.008	0.000	0.000	0.000	0.000
21	A	186	ILE	0	0.012	0.003	34.418	0.005	0.005	0.000	0.000	0.000	0.000
22	A	187	SER	0	-0.031	-0.011	38.968	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	188	SER	0	0.046	0.035	41.533	0.003	0.003	0.000	0.000	0.000	0.000
24	A	189	GLN	0	0.003	-0.005	43.067	0.006	0.006	0.000	0.000	0.000	0.000
25	A	190	ILE	0	-0.014	-0.012	41.842	0.005	0.005	0.000	0.000	0.000	0.000
26	A	191	ALA	0	0.036	0.038	38.818	0.005	0.005	0.000	0.000	0.000	0.000
27	A	192	GLY	0	0.011	-0.002	38.057	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	193	LYS	1	0.923	0.969	33.204	-0.117	-0.117	0.000	0.000	0.000	0.000
29	A	194	VAL	0	0.025	0.014	31.720	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	195	ILE	0	-0.005	-0.003	30.539	0.011	0.011	0.000	0.000	0.000	0.000
31	A	196	ALA	0	0.037	0.032	28.550	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	197	GLN	0	0.013	0.017	27.984	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	198	VAL	0	0.012	0.011	21.919	0.002	0.002	0.000	0.000	0.000	0.000
34	A	199	GLU	-1	-0.812	-0.893	25.407	0.061	0.061	0.000	0.000	0.000	0.000
35	A	200	SER	0	-0.036	-0.034	22.137	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	201	ASP	-1	-0.847	-0.922	18.609	-0.046	-0.046	0.000	0.000	0.000	0.000
37	A	202	ILE	0	-0.035	-0.006	15.849	0.021	0.021	0.000	0.000	0.000	0.000
38	A	203	PHE	0	0.010	-0.004	13.133	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	204	ALA	0	-0.006	-0.008	8.669	0.160	0.160	0.000	0.000	0.000	0.000
40	A	205	HIS	0	-0.023	0.006	8.585	-0.123	-0.123	0.000	0.000	0.000	0.000
41	A	206	MET	0	0.020	0.018	4.784	0.020	0.158	0.000	-0.018	-0.119	0.000
42	A	207	GLY	0	0.006	0.003	7.318	-0.360	-0.360	0.000	0.000	0.000	0.000
43	A	208	LYS	1	0.960	0.957	8.444	0.796	0.796	0.000	0.000	0.000	0.000
44	A	209	ALA	0	0.017	0.024	9.754	0.065	0.065	0.000	0.000	0.000	0.000
45	A	210	VAL	0	0.019	0.010	11.489	0.117	0.117	0.000	0.000	0.000	0.000
46	A	211	LEU	0	-0.063	-0.011	10.419	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	212	ILE	0	0.009	0.002	14.418	0.032	0.032	0.000	0.000	0.000	0.000
48	A	213	PRO	0	0.025	0.019	18.091	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	214	LYS	1	0.958	0.996	20.282	0.052	0.052	0.000	0.000	0.000	0.000
50	A	215	GLY	0	-0.021	-0.010	23.414	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	216	SER	0	-0.029	-0.036	22.283	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	217	LYS	1	0.887	0.944	24.733	-0.053	-0.053	0.000	0.000	0.000	0.000
53	A	218	VAL	0	0.002	0.002	24.219	0.013	0.013	0.000	0.000	0.000	0.000
54	A	219	ILE	0	-0.005	-0.009	26.402	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	220	GLY	0	0.050	0.021	27.642	0.031	0.031	0.000	0.000	0.000	0.000
56	A	221	TYR	0	-0.064	-0.029	29.712	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	222	TYR	0	0.011	0.005	32.066	0.018	0.018	0.000	0.000	0.000	0.000
58	A	223	SER	0	0.009	-0.006	34.621	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	224	ASN	0	0.028	0.013	36.931	0.004	0.004	0.000	0.000	0.000	0.000
60	A	225	ASN	0	-0.039	-0.014	37.348	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	226	ASN	0	0.040	-0.001	40.132	0.006	0.006	0.000	0.000	0.000	0.000
62	A	227	LYS	1	0.946	0.980	41.502	-0.169	-0.169	0.000	0.000	0.000	0.000
63	A	228	MET	0	-0.042	-0.023	44.227	0.000	0.000	0.000	0.000	0.000	0.000
64	A	229	GLY	0	0.064	0.058	47.009	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	230	GLU	-1	-1.013	-1.003	40.869	0.177	0.177	0.000	0.000	0.000	0.000
66	A	231	TYR	0	0.004	-0.004	38.483	0.001	0.001	0.000	0.000	0.000	0.000
67	A	232	ARG	1	0.899	0.928	33.922	-0.243	-0.243	0.000	0.000	0.000	0.000
68	A	233	LEU	0	-0.037	-0.004	34.688	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	234	ASP	-1	-0.858	-0.901	32.172	0.272	0.272	0.000	0.000	0.000	0.000
70	A	235	ILE	0	0.022	-0.008	29.802	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	236	VAL	0	-0.005	0.007	26.470	0.027	0.027	0.000	0.000	0.000	0.000
72	A	237	TRP	0	0.006	-0.026	24.798	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	238	SER	0	-0.024	-0.002	24.527	0.029	0.029	0.000	0.000	0.000	0.000
74	A	239	ARG	1	0.985	0.983	23.140	-0.156	-0.156	0.000	0.000	0.000	0.000
75	A	240	ILE	0	0.025	0.022	19.707	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	241	ILE	0	-0.040	-0.006	22.257	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	242	THR	0	0.038	0.012	19.267	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	243	PRO	0	0.019	0.004	22.724	0.000	0.000	0.000	0.000	0.000	0.000
79	A	244	HIS	0	0.006	0.001	22.170	0.010	0.010	0.000	0.000	0.000	0.000
80	A	245	GLY	0	0.003	0.018	24.096	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	246	ILE	0	-0.066	-0.020	17.187	0.006	0.006	0.000	0.000	0.000	0.000
82	A	247	ASN	0	-0.026	-0.030	21.413	0.031	0.031	0.000	0.000	0.000	0.000
83	A	248	ILE	0	0.029	0.013	16.940	0.013	0.013	0.000	0.000	0.000	0.000
84	A	249	MET	0	-0.022	-0.018	19.539	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	250	LEU	0	-0.020	-0.010	18.997	0.069	0.069	0.000	0.000	0.000	0.000
86	A	251	THR	0	-0.030	-0.040	21.006	0.043	0.043	0.000	0.000	0.000	0.000
87	A	252	ASN	0	-0.007	-0.006	22.761	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	253	ALA	0	0.069	0.044	25.834	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	261	TYR	0	0.033	0.005	36.210	0.000	0.000	0.000	0.000	0.000	0.000
90	A	262	ASN	0	0.049	0.007	36.729	0.018	0.018	0.000	0.000	0.000	0.000
91	A	263	GLY	0	0.029	0.022	37.264	0.009	0.009	0.000	0.000	0.000	0.000
92	A	264	LEU	0	-0.017	-0.006	32.659	0.011	0.011	0.000	0.000	0.000	0.000
93	A	265	VAL	0	0.028	0.008	32.322	0.019	0.019	0.000	0.000	0.000	0.000
94	A	266	GLY	0	0.030	0.022	32.165	0.019	0.019	0.000	0.000	0.000	0.000
95	A	267	GLU	-1	-0.871	-0.941	31.545	0.298	0.298	0.000	0.000	0.000	0.000
96	A	268	LEU	0	-0.080	-0.034	28.141	0.028	0.028	0.000	0.000	0.000	0.000
97	A	269	ILE	0	-0.017	-0.008	27.701	0.038	0.038	0.000	0.000	0.000	0.000
98	A	270	GLU	-1	-0.900	-0.946	28.410	0.320	0.320	0.000	0.000	0.000	0.000
99	A	271	ARG	1	0.888	0.942	26.193	-0.324	-0.324	0.000	0.000	0.000	0.000
100	A	272	ASN	0	-0.066	-0.037	23.982	0.064	0.064	0.000	0.000	0.000	0.000
101	A	273	PHE	0	-0.003	-0.006	23.782	0.059	0.059	0.000	0.000	0.000	0.000
102	A	274	GLN	0	-0.003	0.002	25.712	0.027	0.027	0.000	0.000	0.000	0.000
103	A	275	ARG	1	0.871	0.951	20.012	-0.596	-0.596	0.000	0.000	0.000	0.000
104	A	276	TYR	0	-0.002	-0.020	17.488	0.086	0.086	0.000	0.000	0.000	0.000
105	A	277	GLY	0	0.059	0.051	21.071	0.033	0.033	0.000	0.000	0.000	0.000
106	A	278	VAL	0	-0.063	-0.042	21.880	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	279	PRO	0	0.022	0.025	24.350	0.002	0.002	0.000	0.000	0.000	0.000
108	A	280	LEU	0	0.033	0.007	25.626	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	281	LEU	0	0.003	0.008	19.829	0.030	0.030	0.000	0.000	0.000	0.000
110	A	282	LEU	0	-0.043	-0.017	20.307	0.053	0.053	0.000	0.000	0.000	0.000
111	A	283	SER	0	0.020	-0.004	23.178	-0.045	-0.045	0.000	0.000	0.000	0.000
112	A	284	THR	0	-0.020	-0.012	25.902	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	285	LEU	0	0.047	0.019	26.284	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	286	THR	0	-0.021	-0.013	29.714	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	287	ASN	0	-0.010	-0.001	29.826	0.003	0.003	0.000	0.000	0.000	0.000
116	A	288	GLY	0	0.065	0.037	31.970	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	289	LEU	0	-0.009	-0.008	34.075	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	290	LEU	0	0.039	0.012	37.208	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	291	ILE	0	-0.022	-0.009	39.154	0.002	0.002	0.000	0.000	0.000	0.000
120	A	292	GLY	0	-0.045	-0.008	42.398	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	293	ILE	0	0.004	-0.008	44.653	0.005	0.005	0.000	0.000	0.000	0.000
122	A	294	THR	0	0.027	0.030	47.867	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	295	SER	0	-0.001	-0.020	50.729	0.006	0.006	0.000	0.000	0.000	0.000
124	A	296	ALA	0	0.019	0.020	53.021	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	310	PHE	0	-0.015	-0.025	69.027	0.000	0.000	0.000	0.000	0.000	0.000
126	A	311	GLY	0	0.035	0.034	70.061	0.001	0.001	0.000	0.000	0.000	0.000
127	A	312	ASP	-1	-0.833	-0.925	65.615	0.064	0.064	0.000	0.000	0.000	0.000
128	A	313	TYR	0	-0.040	-0.038	63.004	0.001	0.001	0.000	0.000	0.000	0.000
129	A	314	LEU	0	0.011	0.011	67.695	0.001	0.001	0.000	0.000	0.000	0.000
130	A	315	LEU	0	0.037	0.017	69.962	0.000	0.000	0.000	0.000	0.000	0.000
131	A	316	MET	0	0.023	0.017	63.780	0.000	0.000	0.000	0.000	0.000	0.000
132	A	317	GLN	0	0.021	-0.002	69.089	0.000	0.000	0.000	0.000	0.000	0.000
133	A	318	LEU	0	0.011	0.000	71.198	0.000	0.000	0.000	0.000	0.000	0.000
134	A	319	MET	0	-0.042	0.004	70.460	0.000	0.000	0.000	0.000	0.000	0.000
135	A	320	ARG	1	0.869	0.917	65.578	-0.072	-0.072	0.000	0.000	0.000	0.000
136	A	321	GLN	0	-0.006	-0.025	66.305	0.002	0.002	0.000	0.000	0.000	0.000
137	A	322	SER	0	0.008	0.027	70.439	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	323	GLY	0	0.045	0.032	74.201	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	324	MET	0	-0.019	-0.004	66.159	0.002	0.002	0.000	0.000	0.000	0.000
140	A	325	GLY	0	0.019	0.017	70.132	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	326	ILE	0	0.081	0.012	69.171	0.002	0.002	0.000	0.000	0.000	0.000
142	A	327	ASN	0	0.033	0.014	65.892	0.000	0.000	0.000	0.000	0.000	0.000
143	A	328	GLN	0	0.010	0.002	63.642	0.004	0.004	0.000	0.000	0.000	0.000
144	A	329	VAL	0	0.015	0.020	64.785	0.002	0.002	0.000	0.000	0.000	0.000
145	A	330	VAL	0	0.021	0.020	64.029	0.002	0.002	0.000	0.000	0.000	0.000
146	A	331	ASN	0	-0.025	-0.031	60.902	0.004	0.004	0.000	0.000	0.000	0.000
147	A	332	GLN	0	-0.028	0.000	58.762	0.004	0.004	0.000	0.000	0.000	0.000
148	A	333	ILE	0	0.027	0.012	60.130	0.003	0.003	0.000	0.000	0.000	0.000
149	A	334	LEU	0	-0.012	-0.012	58.911	0.002	0.002	0.000	0.000	0.000	0.000
150	A	335	ARG	1	0.904	0.946	55.992	-0.088	-0.088	0.000	0.000	0.000	0.000
151	A	336	ASP	-1	-0.835	-0.932	55.305	0.095	0.095	0.000	0.000	0.000	0.000
152	A	337	LYS	1	0.874	0.947	56.143	-0.073	-0.073	0.000	0.000	0.000	0.000
153	A	338	SER	0	-0.081	-0.025	51.539	0.002	0.002	0.000	0.000	0.000	0.000
154	A	339	LYS	1	0.933	0.978	51.133	-0.102	-0.102	0.000	0.000	0.000	0.000
155	A	340	ILE	0	-0.009	-0.008	50.803	0.005	0.005	0.000	0.000	0.000	0.000
156	A	341	ALA	0	0.027	0.016	47.006	0.000	0.000	0.000	0.000	0.000	0.000
157	A	342	PRO	0	-0.016	0.005	47.387	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	343	ILE	0	-0.010	-0.011	46.918	0.006	0.006	0.000	0.000	0.000	0.000
159	A	344	VAL	0	-0.019	-0.015	42.196	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	345	VAL	0	-0.010	-0.022	42.674	0.004	0.004	0.000	0.000	0.000	0.000
161	A	346	ILE	0	0.001	0.004	36.622	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	347	ARG	1	0.946	0.966	39.363	-0.085	-0.085	0.000	0.000	0.000	0.000
163	A	348	GLU	-1	-0.845	-0.909	37.544	0.092	0.092	0.000	0.000	0.000	0.000
164	A	349	GLY	0	-0.027	-0.023	36.452	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	350	SER	0	-0.076	-0.048	35.760	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	351	ARG	1	0.843	0.887	31.386	-0.076	-0.076	0.000	0.000	0.000	0.000
167	A	352	VAL	0	-0.038	-0.021	28.283	0.006	0.006	0.000	0.000	0.000	0.000
168	A	353	PHE	0	0.006	0.005	25.487	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	354	ILE	0	-0.010	-0.006	23.165	0.013	0.013	0.000	0.000	0.000	0.000
170	A	355	SER	0	0.052	0.025	21.864	0.003	0.003	0.000	0.000	0.000	0.000
171	A	356	PRO	0	-0.020	-0.007	17.612	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	357	ASN	0	0.031	0.033	19.810	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	358	THR	0	-0.012	-0.011	15.543	0.000	0.000	0.000	0.000	0.000	0.000
174	A	359	ASP	-1	-0.774	-0.885	10.273	2.213	2.213	0.000	0.000	0.000	0.000
175	A	360	ILE	0	-0.050	-0.022	13.356	0.029	0.029	0.000	0.000	0.000	0.000
176	A	361	PHE	0	-0.043	-0.025	6.122	0.180	0.180	0.000	0.000	0.000	0.000
177	A	362	PHE	0	0.040	0.012	10.325	-0.197	-0.197	0.000	0.000	0.000	0.000
178	A	363	PRO	0	0.092	0.055	9.731	-0.270	-0.270	0.000	0.000	0.000	0.000
179	A	364	ILE	0	-0.020	-0.019	8.000	-0.126	-0.126	0.000	0.000	0.000	0.000
180	A	365	PRO	0	-0.025	-0.003	11.540	0.073	0.073	0.000	0.000	0.000	0.000
181	A	366	ARG	1	0.859	0.913	15.356	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	367	GLU	-1	-0.793	-0.885	17.571	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	368	ASN	0	-0.048	-0.033	20.274	0.005	0.005	0.000	0.000	0.000	0.000
184	A	369	GLU	-1	-0.895	-0.932	19.554	0.235	0.235	0.000	0.000	0.000	0.000
185	A	370	VAL	0	-0.022	-0.016	14.240	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	371	ILE	0	0.013	0.008	16.036	0.003	0.003	0.000	0.000	0.000	0.000
187	A	372	ALA	0	-0.024	-0.005	14.466	0.092	0.092	0.000	0.000	0.000	0.000
188	A	373	GLU	-1	-0.902	-0.952	10.894	1.849	1.849	0.000	0.000	0.000	0.000
189	A	374	PHE	0	-0.010	-0.008	12.943	0.138	0.138	0.000	0.000	0.000	0.000
190	A	375	LEU	0	-0.009	-0.004	8.929	0.026	0.026	0.000	0.000	0.000	0.000
191	A	376	LYS	1	0.891	0.956	12.436	-0.963	-0.963	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:166:ASN)