FMO DATABASE

FMODB ID: VQZM1

Calculation Name: 5VO5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5VO5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VKJ9

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptAll
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	179
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1586293.483817
FMO2-HF: Nuclear repulsion	1514884.237311
FMO2-HF: Total energy	-71409.246506
FMO2-MP2: Total energy	-71615.554286

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:3:ASN)

Summations of interaction energy for fragment #1(A:3: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.
-56.478	-53.214	20.856	-12.069	-12.048	-0.018

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.004

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	5	LEU	0	-0.027	0.012	2.372	-8.549	-4.399	2.873	-3.185	-3.837	0.029
4	A	6	GLU	-1	-0.834	-0.919	1.806	-41.624	-43.125	17.973	-8.679	-7.792	-0.048
5	A	7	ALA	0	0.024	0.018	3.962	-3.146	-2.649	0.011	-0.202	-0.305	0.001
6	A	8	LEU	0	-0.045	-0.017	5.715	-0.812	-0.812	0.000	0.000	0.000	0.000
7	A	9	GLN	0	-0.054	-0.052	6.609	-0.447	-0.447	0.000	0.000	0.000	0.000
8	A	10	GLN	0	0.054	0.021	6.196	-0.381	-0.381	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.855	0.928	9.260	-0.323	-0.323	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.007	0.006	11.182	-0.141	-0.141	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.840	-0.902	11.531	0.154	0.154	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.909	0.974	13.831	-0.079	-0.079	0.000	0.000	0.000	0.000
13	A	15	TYR	0	-0.033	-0.043	15.083	-0.093	-0.093	0.000	0.000	0.000	0.000
14	A	16	GLN	0	0.034	0.001	15.916	-0.048	-0.048	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.063	-0.034	18.223	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.012	-0.004	20.152	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.843	-0.921	21.612	0.229	0.229	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.004	0.006	22.671	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.024	0.013	24.265	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.003	-0.013	26.031	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.766	0.871	26.350	-0.148	-0.148	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.026	0.025	29.208	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.844	-0.905	29.059	0.037	0.037	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.039	-0.023	32.392	0.005	0.005	0.000	0.000	0.000	0.000
25	A	27	ASN	0	0.014	0.015	30.697	0.015	0.015	0.000	0.000	0.000	0.000
26	A	28	SER	0	0.046	-0.001	30.710	0.014	0.014	0.000	0.000	0.000	0.000
27	A	29	GLY	0	-0.015	0.005	31.104	0.014	0.014	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.822	0.889	26.241	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.003	-0.011	26.573	0.020	0.020	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.763	0.864	26.395	-0.107	-0.107	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.789	0.868	25.802	-0.087	-0.087	0.000	0.000	0.000	0.000
32	A	34	PHE	0	0.017	-0.003	20.909	0.033	0.033	0.000	0.000	0.000	0.000
33	A	35	GLY	0	0.048	0.035	21.495	0.045	0.045	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.701	0.809	22.970	-0.197	-0.197	0.000	0.000	0.000	0.000
35	A	37	ILE	0	0.020	0.022	17.679	0.053	0.053	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.004	-0.011	17.166	0.095	0.095	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.888	0.947	17.143	-0.273	-0.273	0.000	0.000	0.000	0.000
38	A	40	GLN	0	0.023	0.011	17.411	0.043	0.043	0.000	0.000	0.000	0.000
39	A	41	TYR	0	0.004	-0.021	10.988	0.142	0.142	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.881	-0.926	13.159	0.848	0.848	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.908	-0.968	14.929	0.784	0.784	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.010	0.001	12.008	0.071	0.071	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.011	-0.010	9.712	0.298	0.298	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.802	0.893	11.625	-0.661	-0.661	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.058	-0.025	13.908	-0.071	-0.071	0.000	0.000	0.000	0.000
46	A	48	TYR	0	0.046	0.021	4.816	0.740	0.858	-0.001	-0.003	-0.114	0.000
47	A	49	LYS	1	0.920	0.957	9.662	-1.758	-1.758	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.039	-0.005	11.517	-0.201	-0.201	0.000	0.000	0.000	0.000
49	A	51	GLY	0	-0.001	0.001	11.870	-0.167	-0.167	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.895	0.959	12.937	-0.944	-0.944	0.000	0.000	0.000	0.000
51	A	53	PRO	0	0.002	-0.001	12.939	0.183	0.183	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.024	0.008	10.572	-0.047	-0.047	0.000	0.000	0.000	0.000
53	A	55	PRO	0	0.028	0.022	13.445	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	56	TYR	0	0.016	-0.024	7.824	-0.075	-0.075	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.908	-0.947	13.425	0.434	0.434	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.955	-0.972	16.501	0.430	0.430	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.065	-0.014	12.224	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	60	PRO	0	0.055	0.054	15.435	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.010	0.005	12.542	0.084	0.084	0.000	0.000	0.000	0.000
60	A	62	PRO	0	0.007	0.011	13.906	-0.049	-0.049	0.000	0.000	0.000	0.000
61	A	63	PRO	0	0.030	0.003	15.472	-0.065	-0.065	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.035	0.022	15.555	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	65	PHE	0	-0.012	0.006	11.349	-0.126	-0.126	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.015	0.007	9.785	0.025	0.025	0.000	0.000	0.000	0.000
65	A	76	GLY	0	0.054	0.016	39.096	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	77	THR	0	0.036	0.009	35.388	0.001	0.001	0.000	0.000	0.000	0.000
67	A	78	THR	0	-0.002	0.005	33.190	0.003	0.003	0.000	0.000	0.000	0.000
68	A	79	GLY	0	0.050	0.021	33.771	0.002	0.002	0.000	0.000	0.000	0.000
69	A	80	GLU	-1	-0.886	-0.943	36.401	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	81	ALA	0	-0.022	-0.004	31.247	0.007	0.007	0.000	0.000	0.000	0.000
71	A	82	ILE	0	0.029	0.021	31.395	0.008	0.008	0.000	0.000	0.000	0.000
72	A	83	GLN	0	0.028	0.016	32.946	0.012	0.012	0.000	0.000	0.000	0.000
73	A	84	LYS	1	0.937	0.953	34.283	0.027	0.027	0.000	0.000	0.000	0.000
74	A	85	LEU	0	0.000	0.022	28.118	0.009	0.009	0.000	0.000	0.000	0.000
75	A	86	ARG	1	0.957	0.975	31.693	0.010	0.010	0.000	0.000	0.000	0.000
76	A	87	GLU	-1	-0.964	-0.973	33.994	0.023	0.023	0.000	0.000	0.000	0.000
77	A	88	THR	0	-0.018	-0.029	30.487	0.009	0.009	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.796	-0.907	29.687	0.035	0.035	0.000	0.000	0.000	0.000
79	A	90	ASN	0	-0.041	-0.025	32.068	0.015	0.015	0.000	0.000	0.000	0.000
80	A	91	MET	0	-0.034	0.002	34.807	0.006	0.006	0.000	0.000	0.000	0.000
81	A	92	LEU	0	0.010	0.006	28.464	0.009	0.009	0.000	0.000	0.000	0.000
82	A	93	ILE	0	0.032	0.011	32.185	0.013	0.013	0.000	0.000	0.000	0.000
83	A	94	LYS	1	0.904	0.951	33.460	-0.046	-0.046	0.000	0.000	0.000	0.000
84	A	95	LYS	1	0.899	0.968	33.278	-0.116	-0.116	0.000	0.000	0.000	0.000
85	A	96	GLN	0	0.003	-0.001	29.832	0.002	0.002	0.000	0.000	0.000	0.000
86	A	97	GLU	-1	-0.854	-0.926	32.448	0.104	0.104	0.000	0.000	0.000	0.000
87	A	98	PHE	0	-0.011	-0.005	35.506	0.003	0.003	0.000	0.000	0.000	0.000
88	A	99	LEU	0	-0.048	-0.022	31.547	0.001	0.001	0.000	0.000	0.000	0.000
89	A	100	GLU	-1	-0.730	-0.844	30.915	0.165	0.165	0.000	0.000	0.000	0.000
90	A	101	ALA	0	0.023	0.030	34.216	0.003	0.003	0.000	0.000	0.000	0.000
91	A	102	LYS	1	0.913	0.952	37.643	-0.119	-0.119	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.017	-0.016	31.432	0.004	0.004	0.000	0.000	0.000	0.000
93	A	104	GLU	-1	-0.862	-0.926	35.692	0.148	0.148	0.000	0.000	0.000	0.000
94	A	105	ASP	-1	-0.891	-0.940	38.042	0.108	0.108	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.798	-0.897	37.949	0.126	0.126	0.000	0.000	0.000	0.000
96	A	107	LEU	0	0.014	0.012	35.516	0.002	0.002	0.000	0.000	0.000	0.000
97	A	108	ASN	0	0.001	0.009	38.732	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	109	ILE	0	-0.034	-0.008	42.286	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	110	ALA	0	0.018	0.006	39.921	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	111	ARG	1	0.857	0.907	38.284	-0.151	-0.151	0.000	0.000	0.000	0.000
101	A	112	LYS	1	0.943	0.981	42.682	-0.108	-0.108	0.000	0.000	0.000	0.000
102	A	113	ASN	0	-0.067	-0.055	45.192	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.035	0.030	42.841	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	115	SER	0	0.005	0.009	44.580	0.001	0.001	0.000	0.000	0.000	0.000
105	A	116	LYS	1	0.878	0.950	47.931	-0.103	-0.103	0.000	0.000	0.000	0.000
106	A	117	ASN	0	0.009	-0.007	48.324	0.000	0.000	0.000	0.000	0.000	0.000
107	A	118	LYS	1	0.933	0.956	43.583	-0.132	-0.132	0.000	0.000	0.000	0.000
108	A	119	GLU	-1	-0.755	-0.867	44.149	0.136	0.136	0.000	0.000	0.000	0.000
109	A	120	VAL	0	-0.005	0.000	44.137	0.004	0.004	0.000	0.000	0.000	0.000
110	A	121	ALA	0	0.019	0.009	42.593	0.004	0.004	0.000	0.000	0.000	0.000
111	A	122	LEU	0	0.002	0.005	38.491	0.009	0.009	0.000	0.000	0.000	0.000
112	A	123	GLN	0	0.009	-0.007	39.188	0.008	0.008	0.000	0.000	0.000	0.000
113	A	124	ALA	0	-0.001	0.008	39.656	0.004	0.004	0.000	0.000	0.000	0.000
114	A	125	LEU	0	0.019	0.004	35.904	0.007	0.007	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.895	0.944	34.396	-0.179	-0.179	0.000	0.000	0.000	0.000
116	A	127	LYS	1	0.841	0.916	34.957	-0.121	-0.121	0.000	0.000	0.000	0.000
117	A	128	LYS	1	0.811	0.895	31.351	-0.226	-0.226	0.000	0.000	0.000	0.000
118	A	129	LYS	1	0.999	0.997	27.749	-0.299	-0.299	0.000	0.000	0.000	0.000
119	A	130	GLU	-1	-0.838	-0.891	30.256	0.212	0.212	0.000	0.000	0.000	0.000
120	A	131	LEU	0	0.002	-0.010	31.174	0.002	0.002	0.000	0.000	0.000	0.000
121	A	132	GLU	-1	-0.766	-0.878	28.202	0.250	0.250	0.000	0.000	0.000	0.000
122	A	133	LYS	1	0.883	0.941	26.548	-0.220	-0.220	0.000	0.000	0.000	0.000
123	A	134	GLN	0	-0.061	-0.037	26.950	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	135	LEU	0	-0.035	-0.008	28.095	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	136	GLN	0	0.017	0.004	21.589	0.002	0.002	0.000	0.000	0.000	0.000
126	A	137	GLN	0	-0.004	-0.010	23.811	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	138	ILE	0	-0.034	-0.001	25.349	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	139	ASP	-1	-0.736	-0.853	24.163	0.206	0.206	0.000	0.000	0.000	0.000
129	A	140	GLY	0	0.037	0.034	21.684	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	141	THR	0	-0.044	-0.019	22.060	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	142	LEU	0	-0.041	-0.016	24.401	-0.025	-0.025	0.000	0.000	0.000	0.000
132	A	143	SER	0	0.018	-0.007	22.133	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	144	THR	0	-0.026	-0.025	19.998	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	145	ILE	0	0.007	-0.006	21.988	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	146	GLU	-1	-0.736	-0.843	25.449	0.076	0.076	0.000	0.000	0.000	0.000
136	A	147	MET	0	-0.055	-0.016	19.038	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	148	GLN	0	-0.007	0.003	23.254	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	149	ARG	1	0.727	0.819	24.259	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	150	GLU	-1	-0.777	-0.872	25.853	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	151	ALA	0	-0.015	0.010	23.402	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	152	LEU	0	0.000	-0.002	25.505	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	153	GLU	-1	-0.819	-0.906	28.275	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	154	SER	0	-0.014	-0.001	27.250	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	155	ALA	0	-0.012	-0.003	27.096	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	156	ASN	0	0.008	0.009	29.046	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	157	THR	0	-0.012	-0.021	32.581	0.004	0.004	0.000	0.000	0.000	0.000
147	A	158	ASN	0	0.009	-0.009	28.675	0.006	0.006	0.000	0.000	0.000	0.000
148	A	159	THR	0	-0.011	-0.002	31.895	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	160	ALA	0	0.017	0.021	33.937	0.001	0.001	0.000	0.000	0.000	0.000
150	A	161	VAL	0	0.014	0.016	35.026	0.003	0.003	0.000	0.000	0.000	0.000
151	A	162	LEU	0	0.014	0.004	31.418	0.000	0.000	0.000	0.000	0.000	0.000
152	A	163	THR	0	-0.032	-0.018	36.109	0.000	0.000	0.000	0.000	0.000	0.000
153	A	164	THR	0	-0.042	-0.038	38.989	0.003	0.003	0.000	0.000	0.000	0.000
154	A	165	MET	0	0.001	-0.002	36.891	0.002	0.002	0.000	0.000	0.000	0.000
155	A	166	LYS	1	0.825	0.909	39.204	0.111	0.111	0.000	0.000	0.000	0.000
156	A	167	ASN	0	0.027	0.003	40.988	0.000	0.000	0.000	0.000	0.000	0.000
157	A	168	ALA	0	0.011	0.009	43.562	0.004	0.004	0.000	0.000	0.000	0.000
158	A	169	ALA	0	0.012	0.007	42.153	0.002	0.002	0.000	0.000	0.000	0.000
159	A	170	ASP	-1	-0.837	-0.909	44.255	-0.100	-0.100	0.000	0.000	0.000	0.000
160	A	171	ALA	0	-0.005	-0.001	46.491	0.003	0.003	0.000	0.000	0.000	0.000
161	A	172	LEU	0	0.001	-0.004	45.637	0.003	0.003	0.000	0.000	0.000	0.000
162	A	173	LYS	1	0.915	0.949	44.954	0.100	0.100	0.000	0.000	0.000	0.000
163	A	174	ARG	1	0.901	0.962	49.121	0.065	0.065	0.000	0.000	0.000	0.000
164	A	175	ALA	0	0.002	0.005	51.984	0.004	0.004	0.000	0.000	0.000	0.000
165	A	176	HIS	0	-0.042	-0.012	49.945	0.003	0.003	0.000	0.000	0.000	0.000
166	A	177	GLN	0	-0.018	-0.008	53.362	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	178	ASN	0	0.026	0.022	54.180	0.002	0.002	0.000	0.000	0.000	0.000
168	A	179	MET	0	0.027	-0.008	57.764	0.001	0.001	0.000	0.000	0.000	0.000
169	A	180	ASP	-1	-0.891	-0.939	59.565	-0.063	-0.063	0.000	0.000	0.000	0.000
170	A	181	VAL	0	-0.017	-0.014	57.917	0.001	0.001	0.000	0.000	0.000	0.000
171	A	182	ASP	-1	-0.903	-0.950	60.646	-0.062	-0.062	0.000	0.000	0.000	0.000
172	A	183	LYS	1	0.767	0.865	62.882	0.050	0.050	0.000	0.000	0.000	0.000
173	A	184	VAL	0	-0.007	-0.004	63.867	0.002	0.002	0.000	0.000	0.000	0.000
174	A	185	HIS	0	0.038	0.004	59.986	0.002	0.002	0.000	0.000	0.000	0.000
175	A	186	ASP	-1	-0.836	-0.895	65.577	-0.046	-0.046	0.000	0.000	0.000	0.000
176	A	187	MET	0	-0.058	-0.035	68.556	0.002	0.002	0.000	0.000	0.000	0.000
177	A	188	MET	0	-0.111	-0.042	64.873	0.000	0.000	0.000	0.000	0.000	0.000
178	A	189	ASP	-1	-0.917	-0.944	67.681	-0.053	-0.053	0.000	0.000	0.000	0.000
179	A	190	ASP	-1	-1.100	-1.040	70.699	-0.040	-0.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)