FMO DATABASE

FMODB ID: 22RRR

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	OptH
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	-1901451.740501
FMO2-HF: Nuclear repulsion	1827054.167735
FMO2-HF: Total energy	-74397.572766
FMO2-MP2: Total energy	-74614.867281

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.
-0.82	0.096000000000002	4.491	-2.045	-3.363	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 : 0.068 / 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].
3	A	168	LEU	0	0.023	-0.004	3.829	-5.546	-3.360	0.028	-1.037	-1.177	0.006
4	A	169	LEU	0	-0.030	0.001	1.977	0.061	-1.463	4.465	-0.983	-1.958	-0.001
5	A	170	ARG	1	0.824	0.896	4.967	0.536	0.642	-0.001	-0.008	-0.097	0.000
6	A	171	THR	0	0.006	0.004	7.391	0.975	0.975	0.000	0.000	0.000	0.000
7	A	172	ILE	0	-0.019	0.006	9.616	-0.286	-0.286	0.000	0.000	0.000	0.000
8	A	173	THR	0	-0.017	-0.014	12.732	0.230	0.230	0.000	0.000	0.000	0.000
9	A	174	ALA	0	0.021	0.002	13.917	-0.143	-0.143	0.000	0.000	0.000	0.000
10	A	175	ASP	-1	-0.887	-0.949	16.856	0.511	0.511	0.000	0.000	0.000	0.000
11	A	176	LYS	1	0.912	0.966	15.503	-0.280	-0.280	0.000	0.000	0.000	0.000
12	A	177	MET	0	-0.045	-0.018	18.762	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	178	ILE	0	-0.012	-0.016	18.903	-0.040	-0.040	0.000	0.000	0.000	0.000
14	A	179	PRO	0	-0.006	0.025	22.184	0.006	0.006	0.000	0.000	0.000	0.000
15	A	180	ALA	0	0.022	-0.003	25.500	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	181	PHE	0	0.033	0.029	27.789	0.002	0.002	0.000	0.000	0.000	0.000
17	A	182	LEU	0	-0.020	-0.011	31.343	0.002	0.002	0.000	0.000	0.000	0.000
18	A	183	ILE	0	-0.015	-0.010	31.711	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	184	THR	0	-0.062	-0.016	35.174	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	185	PRO	0	0.027	0.019	36.597	0.007	0.007	0.000	0.000	0.000	0.000
21	A	186	ILE	0	0.025	0.007	34.429	0.005	0.005	0.000	0.000	0.000	0.000
22	A	187	SER	0	-0.037	-0.025	38.968	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	188	SER	0	0.068	0.038	41.495	0.003	0.003	0.000	0.000	0.000	0.000
24	A	189	GLN	0	-0.017	-0.007	43.026	0.004	0.004	0.000	0.000	0.000	0.000
25	A	190	ILE	0	-0.029	-0.016	41.469	0.005	0.005	0.000	0.000	0.000	0.000
26	A	191	ALA	0	0.036	0.040	38.733	0.005	0.005	0.000	0.000	0.000	0.000
27	A	192	GLY	0	0.007	-0.010	38.019	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	193	LYS	1	0.930	0.973	33.118	-0.109	-0.109	0.000	0.000	0.000	0.000
29	A	194	VAL	0	0.026	0.018	31.573	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	195	ILE	0	-0.003	-0.010	30.618	0.010	0.010	0.000	0.000	0.000	0.000
31	A	196	ALA	0	0.038	0.030	28.477	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	197	GLN	0	-0.013	-0.012	27.987	0.001	0.001	0.000	0.000	0.000	0.000
33	A	198	VAL	0	0.007	0.011	21.944	0.002	0.002	0.000	0.000	0.000	0.000
34	A	199	GLU	-1	-0.847	-0.935	25.385	0.043	0.043	0.000	0.000	0.000	0.000
35	A	200	SER	0	-0.078	-0.055	22.805	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	201	ASP	-1	-0.811	-0.900	18.418	-0.104	-0.104	0.000	0.000	0.000	0.000
37	A	202	ILE	0	-0.050	-0.015	15.830	0.020	0.020	0.000	0.000	0.000	0.000
38	A	203	PHE	0	-0.011	-0.017	13.086	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	204	ALA	0	-0.021	-0.010	8.702	0.150	0.150	0.000	0.000	0.000	0.000
40	A	205	HIS	0	-0.013	-0.003	8.517	-0.153	-0.153	0.000	0.000	0.000	0.000
41	A	206	MET	0	0.020	0.018	4.368	-0.014	0.134	-0.001	-0.017	-0.131	0.000
42	A	207	GLY	0	-0.008	-0.002	7.302	-0.377	-0.377	0.000	0.000	0.000	0.000
43	A	208	LYS	1	0.969	0.962	8.445	0.905	0.905	0.000	0.000	0.000	0.000
44	A	209	ALA	0	0.011	0.020	9.810	0.076	0.076	0.000	0.000	0.000	0.000
45	A	210	VAL	0	0.021	0.012	11.494	0.107	0.107	0.000	0.000	0.000	0.000
46	A	211	LEU	0	-0.067	-0.014	10.365	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	212	ILE	0	0.005	0.004	14.407	0.041	0.041	0.000	0.000	0.000	0.000
48	A	213	PRO	0	0.035	0.026	18.075	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	214	LYS	1	0.983	1.018	20.274	0.085	0.085	0.000	0.000	0.000	0.000
50	A	215	GLY	0	-0.038	-0.014	23.404	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	216	SER	0	-0.036	-0.062	22.382	0.000	0.000	0.000	0.000	0.000	0.000
52	A	217	LYS	1	0.924	0.974	24.744	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	218	VAL	0	0.005	0.008	24.327	0.011	0.011	0.000	0.000	0.000	0.000
54	A	219	ILE	0	-0.020	-0.016	26.406	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	220	GLY	0	0.049	0.015	27.642	0.029	0.029	0.000	0.000	0.000	0.000
56	A	221	TYR	0	-0.064	-0.031	29.692	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	222	TYR	0	0.031	0.012	32.025	0.018	0.018	0.000	0.000	0.000	0.000
58	A	223	SER	0	0.006	-0.007	34.580	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	224	ASN	0	0.050	0.033	36.884	0.003	0.003	0.000	0.000	0.000	0.000
60	A	225	ASN	0	-0.044	-0.015	37.582	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	226	ASN	0	0.049	0.001	40.080	0.005	0.005	0.000	0.000	0.000	0.000
62	A	227	LYS	1	0.951	0.983	41.604	-0.162	-0.162	0.000	0.000	0.000	0.000
63	A	228	MET	0	-0.052	-0.024	44.170	0.001	0.001	0.000	0.000	0.000	0.000
64	A	229	GLY	0	0.057	0.055	46.956	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	230	GLU	-1	-1.010	-0.997	40.657	0.167	0.167	0.000	0.000	0.000	0.000
66	A	231	TYR	0	-0.001	-0.005	38.020	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	232	ARG	1	0.925	0.956	34.942	-0.225	-0.225	0.000	0.000	0.000	0.000
68	A	233	LEU	0	-0.060	-0.016	34.705	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	234	ASP	-1	-0.859	-0.918	32.028	0.258	0.258	0.000	0.000	0.000	0.000
70	A	235	ILE	0	-0.002	-0.021	29.586	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	236	VAL	0	0.002	0.010	26.525	0.026	0.026	0.000	0.000	0.000	0.000
72	A	237	TRP	0	0.008	-0.025	24.727	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	238	SER	0	-0.027	-0.002	24.490	0.029	0.029	0.000	0.000	0.000	0.000
74	A	239	ARG	1	0.989	0.988	23.085	-0.150	-0.150	0.000	0.000	0.000	0.000
75	A	240	ILE	0	0.027	0.023	19.745	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	241	ILE	0	-0.026	0.000	22.256	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	242	THR	0	0.024	0.008	19.249	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	243	PRO	0	0.021	0.005	22.731	0.002	0.002	0.000	0.000	0.000	0.000
79	A	244	HIS	0	0.014	0.002	22.207	0.012	0.012	0.000	0.000	0.000	0.000
80	A	245	GLY	0	-0.002	0.016	24.135	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	246	ILE	0	-0.061	-0.023	17.219	0.006	0.006	0.000	0.000	0.000	0.000
82	A	247	ASN	0	-0.019	-0.031	21.411	0.031	0.031	0.000	0.000	0.000	0.000
83	A	248	ILE	0	0.022	0.011	16.973	0.011	0.011	0.000	0.000	0.000	0.000
84	A	249	MET	0	-0.009	-0.011	19.434	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	250	LEU	0	-0.027	-0.010	18.871	0.065	0.065	0.000	0.000	0.000	0.000
86	A	251	THR	0	-0.033	-0.041	20.882	0.045	0.045	0.000	0.000	0.000	0.000
87	A	252	ASN	0	0.006	0.002	23.581	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	253	ALA	0	0.052	0.030	25.719	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	261	TYR	0	0.022	0.007	36.327	0.000	0.000	0.000	0.000	0.000	0.000
90	A	262	ASN	0	0.060	0.010	36.685	0.019	0.019	0.000	0.000	0.000	0.000
91	A	263	GLY	0	0.032	0.024	37.215	0.009	0.009	0.000	0.000	0.000	0.000
92	A	264	LEU	0	-0.020	-0.009	32.440	0.011	0.011	0.000	0.000	0.000	0.000
93	A	265	VAL	0	0.029	0.009	32.260	0.018	0.018	0.000	0.000	0.000	0.000
94	A	266	GLY	0	0.026	0.020	32.114	0.019	0.019	0.000	0.000	0.000	0.000
95	A	267	GLU	-1	-0.844	-0.933	31.711	0.285	0.285	0.000	0.000	0.000	0.000
96	A	268	LEU	0	-0.107	-0.045	28.358	0.028	0.028	0.000	0.000	0.000	0.000
97	A	269	ILE	0	-0.007	0.001	27.647	0.039	0.039	0.000	0.000	0.000	0.000
98	A	270	GLU	-1	-0.898	-0.938	28.351	0.316	0.316	0.000	0.000	0.000	0.000
99	A	271	ARG	1	0.891	0.934	25.318	-0.325	-0.325	0.000	0.000	0.000	0.000
100	A	272	ASN	0	-0.082	-0.041	23.847	0.067	0.067	0.000	0.000	0.000	0.000
101	A	273	PHE	0	-0.008	-0.009	23.721	0.059	0.059	0.000	0.000	0.000	0.000
102	A	274	GLN	0	-0.011	-0.002	25.646	0.024	0.024	0.000	0.000	0.000	0.000
103	A	275	ARG	1	0.886	0.961	20.192	-0.578	-0.578	0.000	0.000	0.000	0.000
104	A	276	TYR	0	-0.004	-0.024	17.228	0.095	0.095	0.000	0.000	0.000	0.000
105	A	277	GLY	0	0.063	0.049	21.005	0.032	0.032	0.000	0.000	0.000	0.000
106	A	278	VAL	0	-0.050	-0.037	21.516	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	279	PRO	0	0.020	0.026	24.287	0.002	0.002	0.000	0.000	0.000	0.000
108	A	280	LEU	0	0.038	0.003	25.572	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	281	LEU	0	0.003	0.007	19.387	0.028	0.028	0.000	0.000	0.000	0.000
110	A	282	LEU	0	-0.040	-0.020	20.251	0.048	0.048	0.000	0.000	0.000	0.000
111	A	283	SER	0	0.021	0.016	23.134	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	284	THR	0	-0.008	-0.008	25.865	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	285	LEU	0	0.037	0.014	26.037	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	286	THR	0	0.011	0.001	29.670	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	287	ASN	0	-0.018	-0.004	29.822	0.003	0.003	0.000	0.000	0.000	0.000
116	A	288	GLY	0	0.051	0.032	31.932	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	289	LEU	0	-0.010	-0.010	34.132	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	290	LEU	0	0.030	0.005	37.171	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	291	ILE	0	-0.017	-0.005	39.134	0.002	0.002	0.000	0.000	0.000	0.000
120	A	292	GLY	0	-0.038	-0.005	42.359	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	293	ILE	0	0.004	-0.008	45.138	0.005	0.005	0.000	0.000	0.000	0.000
122	A	294	THR	0	0.007	0.015	47.826	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	295	SER	0	0.021	-0.006	50.690	0.005	0.005	0.000	0.000	0.000	0.000
124	A	296	ALA	0	0.022	0.019	53.086	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	310	PHE	0	-0.018	-0.026	68.943	0.000	0.000	0.000	0.000	0.000	0.000
126	A	311	GLY	0	0.030	0.033	70.014	0.001	0.001	0.000	0.000	0.000	0.000
127	A	312	ASP	-1	-0.830	-0.918	65.811	0.059	0.059	0.000	0.000	0.000	0.000
128	A	313	TYR	0	-0.063	-0.057	62.831	0.001	0.001	0.000	0.000	0.000	0.000
129	A	314	LEU	0	0.020	0.014	67.644	0.001	0.001	0.000	0.000	0.000	0.000
130	A	315	LEU	0	0.030	0.012	70.011	0.000	0.000	0.000	0.000	0.000	0.000
131	A	316	MET	0	0.031	0.024	63.383	0.000	0.000	0.000	0.000	0.000	0.000
132	A	317	GLN	0	0.023	-0.008	69.033	0.001	0.001	0.000	0.000	0.000	0.000
133	A	318	LEU	0	0.028	0.007	71.142	0.000	0.000	0.000	0.000	0.000	0.000
134	A	319	MET	0	-0.055	0.003	70.320	0.000	0.000	0.000	0.000	0.000	0.000
135	A	320	ARG	1	0.858	0.909	65.311	-0.069	-0.069	0.000	0.000	0.000	0.000
136	A	321	GLN	0	-0.013	-0.021	66.026	0.002	0.002	0.000	0.000	0.000	0.000
137	A	322	SER	0	0.021	0.028	70.380	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	323	GLY	0	0.038	0.031	74.142	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	324	MET	0	-0.030	-0.017	66.315	0.002	0.002	0.000	0.000	0.000	0.000
140	A	325	GLY	0	0.010	0.018	70.075	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	326	ILE	0	0.085	0.009	69.114	0.002	0.002	0.000	0.000	0.000	0.000
142	A	327	ASN	0	0.038	0.010	65.809	0.001	0.001	0.000	0.000	0.000	0.000
143	A	328	GLN	0	-0.022	-0.011	63.979	0.004	0.004	0.000	0.000	0.000	0.000
144	A	329	VAL	0	0.019	0.023	64.727	0.002	0.002	0.000	0.000	0.000	0.000
145	A	330	VAL	0	0.028	0.022	63.925	0.002	0.002	0.000	0.000	0.000	0.000
146	A	331	ASN	0	0.001	-0.009	60.835	0.003	0.003	0.000	0.000	0.000	0.000
147	A	332	GLN	0	-0.033	0.002	58.905	0.004	0.004	0.000	0.000	0.000	0.000
148	A	333	ILE	0	0.027	0.013	60.074	0.003	0.003	0.000	0.000	0.000	0.000
149	A	334	LEU	0	-0.009	-0.012	58.796	0.002	0.002	0.000	0.000	0.000	0.000
150	A	335	ARG	1	0.954	0.964	55.285	-0.086	-0.086	0.000	0.000	0.000	0.000
151	A	336	ASP	-1	-0.891	-0.963	55.251	0.091	0.091	0.000	0.000	0.000	0.000
152	A	337	LYS	1	0.910	0.966	56.090	-0.070	-0.070	0.000	0.000	0.000	0.000
153	A	338	SER	0	-0.088	-0.024	51.499	0.002	0.002	0.000	0.000	0.000	0.000
154	A	339	LYS	1	0.944	0.983	51.081	-0.097	-0.097	0.000	0.000	0.000	0.000
155	A	340	ILE	0	0.001	-0.008	50.750	0.005	0.005	0.000	0.000	0.000	0.000
156	A	341	ALA	0	0.025	0.016	46.956	0.000	0.000	0.000	0.000	0.000	0.000
157	A	342	PRO	0	-0.014	0.005	47.338	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	343	ILE	0	-0.009	-0.008	46.974	0.006	0.006	0.000	0.000	0.000	0.000
159	A	344	VAL	0	-0.026	-0.019	42.173	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	345	VAL	0	0.000	-0.016	42.641	0.004	0.004	0.000	0.000	0.000	0.000
161	A	346	ILE	0	-0.008	-0.001	36.613	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	347	ARG	1	0.952	0.967	39.329	-0.073	-0.073	0.000	0.000	0.000	0.000
163	A	348	GLU	-1	-0.853	-0.910	37.517	0.079	0.079	0.000	0.000	0.000	0.000
164	A	349	GLY	0	-0.026	-0.024	36.426	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	350	SER	0	-0.078	-0.047	35.756	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	351	ARG	1	0.869	0.926	31.224	-0.057	-0.057	0.000	0.000	0.000	0.000
167	A	352	VAL	0	-0.035	-0.020	28.417	0.006	0.006	0.000	0.000	0.000	0.000
168	A	353	PHE	0	0.017	0.011	25.280	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	354	ILE	0	-0.012	-0.008	22.880	0.015	0.015	0.000	0.000	0.000	0.000
170	A	355	SER	0	0.047	0.021	21.807	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	356	PRO	0	-0.019	-0.002	17.605	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	357	ASN	0	0.021	0.016	19.769	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	358	THR	0	-0.013	-0.013	14.861	0.004	0.004	0.000	0.000	0.000	0.000
174	A	359	ASP	-1	-0.826	-0.901	11.244	1.632	1.632	0.000	0.000	0.000	0.000
175	A	360	ILE	0	-0.035	-0.018	13.309	0.039	0.039	0.000	0.000	0.000	0.000
176	A	361	PHE	0	-0.032	-0.026	6.269	0.128	0.128	0.000	0.000	0.000	0.000
177	A	362	PHE	0	0.038	0.013	10.328	-0.174	-0.174	0.000	0.000	0.000	0.000
178	A	363	PRO	0	0.082	0.056	9.655	-0.277	-0.277	0.000	0.000	0.000	0.000
179	A	364	ILE	0	-0.019	-0.026	7.949	-0.131	-0.131	0.000	0.000	0.000	0.000
180	A	365	PRO	0	-0.015	0.001	11.528	0.079	0.079	0.000	0.000	0.000	0.000
181	A	366	ARG	1	0.961	0.976	15.344	0.005	0.005	0.000	0.000	0.000	0.000
182	A	367	GLU	-1	-0.913	-0.953	17.553	0.054	0.054	0.000	0.000	0.000	0.000
183	A	368	ASN	0	-0.046	-0.028	20.295	0.006	0.006	0.000	0.000	0.000	0.000
184	A	369	GLU	-1	-0.877	-0.923	19.603	0.198	0.198	0.000	0.000	0.000	0.000
185	A	370	VAL	0	-0.036	-0.027	14.220	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	371	ILE	0	0.010	0.008	15.927	0.001	0.001	0.000	0.000	0.000	0.000
187	A	372	ALA	0	-0.024	-0.006	14.351	0.091	0.091	0.000	0.000	0.000	0.000
188	A	373	GLU	-1	-0.916	-0.958	10.813	1.869	1.869	0.000	0.000	0.000	0.000
189	A	374	PHE	0	-0.009	-0.005	12.897	0.127	0.127	0.000	0.000	0.000	0.000
190	A	375	LEU	0	-0.004	-0.007	8.841	0.081	0.081	0.000	0.000	0.000	0.000
191	A	376	LYS	1	0.885	0.964	12.373	-0.961	-0.961	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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