FMO DATABASE

FMODB ID: VQ2J1

Calculation Name: 3VUQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VUQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLX6

Base Structure: X-ray

Registration Date: 2023-09-20

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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1859974.51541
FMO2-HF: Nuclear repulsion	1788193.583075
FMO2-HF: Total energy	-71780.932335
FMO2-MP2: Total energy	-71992.451796

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:8:ALA)

Summations of interaction energy for fragment #1(A:8: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.
-3.433	-1.907	-0.022	-0.625	-0.879	0.001

Interaction energy analysis for fragmet #1(A:8:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.001

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	10	VAL	0	-0.014	-0.012	3.793	0.346	1.769	-0.021	-0.619	-0.783	0.001
4	A	11	LYS	1	0.918	0.934	6.294	0.480	0.480	0.000	0.000	0.000	0.000
5	A	12	ASP	-1	-0.838	-0.901	7.330	0.273	0.273	0.000	0.000	0.000	0.000
6	A	13	LYS	1	1.025	1.011	4.423	-4.454	-4.351	-0.001	-0.006	-0.096	0.000
7	A	14	LYS	1	0.887	0.943	9.256	-0.137	-0.137	0.000	0.000	0.000	0.000
8	A	15	ARG	1	0.886	0.933	11.556	-0.315	-0.315	0.000	0.000	0.000	0.000
9	A	16	ALA	0	0.044	0.030	12.355	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	17	ILE	0	0.009	0.001	11.747	-0.059	-0.059	0.000	0.000	0.000	0.000
11	A	18	LEU	0	-0.022	0.007	15.160	-0.043	-0.043	0.000	0.000	0.000	0.000
12	A	19	GLU	-1	-0.831	-0.909	17.187	0.227	0.227	0.000	0.000	0.000	0.000
13	A	20	ALA	0	0.013	0.012	17.851	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	21	THR	0	-0.033	-0.046	18.911	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	22	LEU	0	0.008	0.010	21.259	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	23	ALA	0	0.013	0.010	22.672	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	24	VAL	0	0.003	-0.005	22.807	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	25	LEU	0	-0.013	0.027	25.274	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	26	ARG	1	0.906	0.959	27.179	-0.110	-0.110	0.000	0.000	0.000	0.000
20	A	27	GLH	0	-0.048	-0.053	26.717	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	28	ARG	1	0.816	0.895	27.629	-0.169	-0.169	0.000	0.000	0.000	0.000
22	A	29	GLY	0	0.047	0.028	30.418	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	30	LEU	0	0.005	-0.022	28.076	0.009	0.009	0.000	0.000	0.000	0.000
24	A	31	SER	0	0.002	0.004	29.748	0.004	0.004	0.000	0.000	0.000	0.000
25	A	32	GLY	0	0.001	0.009	30.681	0.000	0.000	0.000	0.000	0.000	0.000
26	A	33	LEU	0	-0.029	-0.002	23.392	0.014	0.014	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.977	0.981	25.267	-0.152	-0.152	0.000	0.000	0.000	0.000
28	A	35	MET	0	0.045	0.014	19.158	0.006	0.006	0.000	0.000	0.000	0.000
29	A	36	GLU	-1	-0.862	-0.895	20.020	0.289	0.289	0.000	0.000	0.000	0.000
30	A	37	GLU	-1	-0.687	-0.786	20.801	0.228	0.228	0.000	0.000	0.000	0.000
31	A	38	VAL	0	-0.006	0.002	17.767	0.019	0.019	0.000	0.000	0.000	0.000
32	A	39	ALA	0	-0.009	-0.017	16.235	0.035	0.035	0.000	0.000	0.000	0.000
33	A	40	ARG	1	0.860	0.910	16.171	-0.201	-0.201	0.000	0.000	0.000	0.000
34	A	41	ARG	1	0.838	0.895	17.908	-0.213	-0.213	0.000	0.000	0.000	0.000
35	A	42	ALA	0	-0.027	-0.009	14.090	0.006	0.006	0.000	0.000	0.000	0.000
36	A	43	GLU	-1	-0.959	-0.954	13.133	0.827	0.827	0.000	0.000	0.000	0.000
37	A	44	VAL	0	-0.057	-0.030	10.196	0.233	0.233	0.000	0.000	0.000	0.000
38	A	45	GLY	0	0.065	0.036	12.304	-0.133	-0.133	0.000	0.000	0.000	0.000
39	A	46	LYS	1	0.990	0.963	14.201	-0.255	-0.255	0.000	0.000	0.000	0.000
40	A	47	GLY	0	-0.014	-0.012	15.525	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	48	THR	0	0.040	0.011	9.334	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	49	ILE	0	0.045	0.032	11.825	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	50	TYR	0	-0.063	-0.028	14.031	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.030	-0.003	9.847	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	52	TYR	0	-0.102	-0.049	6.194	0.106	0.106	0.000	0.000	0.000	0.000
46	A	53	PHE	0	0.016	0.006	12.528	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	54	ARG	1	0.982	1.002	16.321	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	55	ASP	-1	-0.841	-0.958	18.938	0.107	0.107	0.000	0.000	0.000	0.000
49	A	56	LYS	1	0.900	0.946	20.474	-0.141	-0.141	0.000	0.000	0.000	0.000
50	A	57	ARG	1	0.801	0.877	22.303	-0.053	-0.053	0.000	0.000	0.000	0.000
51	A	58	ASP	-1	-0.838	-0.906	19.175	0.060	0.060	0.000	0.000	0.000	0.000
52	A	59	LEU	0	-0.020	-0.010	17.239	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.038	-0.026	20.038	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.873	0.932	23.250	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	62	ALA	0	0.026	0.009	18.865	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.008	-0.004	20.639	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	64	VAL	0	-0.002	0.002	22.012	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.843	-0.900	23.342	0.005	0.005	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.849	-0.920	17.963	0.049	0.049	0.000	0.000	0.000	0.000
60	A	67	ARG	1	0.815	0.878	22.756	-0.077	-0.077	0.000	0.000	0.000	0.000
61	A	68	THR	0	0.009	-0.020	25.507	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	69	TRP	0	-0.014	-0.003	22.207	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	70	ALA	0	-0.020	-0.018	24.544	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	71	PHE	0	0.030	0.021	26.343	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	72	TYR	0	-0.040	-0.057	29.657	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	73	ARG	1	0.958	0.997	23.080	0.019	0.019	0.000	0.000	0.000	0.000
67	A	74	GLU	-1	-0.889	-0.936	29.070	0.027	0.027	0.000	0.000	0.000	0.000
68	A	75	VAL	0	-0.026	-0.014	31.107	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.882	-0.935	30.782	-0.033	-0.033	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.838	-0.885	31.191	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	78	VAL	0	-0.004	-0.002	33.325	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	79	VAL	0	-0.049	-0.036	36.557	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.746	0.832	32.924	0.028	0.028	0.000	0.000	0.000	0.000
74	A	81	ARG	1	0.739	0.863	34.025	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	82	LYS	1	0.939	0.974	38.232	0.017	0.017	0.000	0.000	0.000	0.000
76	A	83	ALA	0	0.021	-0.001	41.234	0.002	0.002	0.000	0.000	0.000	0.000
77	A	84	PRO	0	0.047	0.022	43.364	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	85	PHE	0	0.080	0.047	45.328	0.001	0.001	0.000	0.000	0.000	0.000
79	A	86	PHE	0	0.032	-0.010	45.768	0.001	0.001	0.000	0.000	0.000	0.000
80	A	87	VAL	0	0.021	0.027	42.996	0.002	0.002	0.000	0.000	0.000	0.000
81	A	88	ARG	1	0.798	0.875	40.618	0.012	0.012	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.025	-0.012	41.703	0.001	0.001	0.000	0.000	0.000	0.000
83	A	90	GLU	-1	-0.821	-0.914	43.424	0.016	0.016	0.000	0.000	0.000	0.000
84	A	91	GLU	-1	-0.832	-0.906	38.204	0.012	0.012	0.000	0.000	0.000	0.000
85	A	92	VAL	0	-0.023	-0.018	38.273	0.003	0.003	0.000	0.000	0.000	0.000
86	A	93	LEU	0	0.001	-0.004	39.374	0.003	0.003	0.000	0.000	0.000	0.000
87	A	94	ARG	1	0.832	0.892	39.827	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	95	ARG	1	0.865	0.916	33.569	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	96	ARG	1	0.908	0.970	36.557	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	97	LEU	0	0.015	0.007	38.373	0.002	0.002	0.000	0.000	0.000	0.000
91	A	98	ALA	0	0.021	0.016	36.116	0.003	0.003	0.000	0.000	0.000	0.000
92	A	99	TRP	0	-0.005	-0.009	29.378	0.006	0.006	0.000	0.000	0.000	0.000
93	A	100	VAL	0	-0.030	-0.016	35.286	0.003	0.003	0.000	0.000	0.000	0.000
94	A	101	GLN	0	-0.019	-0.007	37.833	0.004	0.004	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-0.760	-0.827	29.888	0.074	0.074	0.000	0.000	0.000	0.000
96	A	103	TRP	0	-0.029	-0.029	30.492	0.005	0.005	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.857	0.915	34.514	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	105	GLY	0	0.000	0.014	36.084	0.001	0.001	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.056	-0.024	28.413	0.008	0.008	0.000	0.000	0.000	0.000
100	A	107	TRP	0	0.026	-0.028	25.278	0.004	0.004	0.000	0.000	0.000	0.000
101	A	108	ALA	0	0.019	0.038	31.213	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	109	ALA	0	0.011	0.002	33.165	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	110	VAL	0	0.016	-0.010	26.734	0.002	0.002	0.000	0.000	0.000	0.000
104	A	111	ALA	0	0.001	0.001	29.100	0.001	0.001	0.000	0.000	0.000	0.000
105	A	112	ARG	1	0.831	0.917	30.423	-0.057	-0.057	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.839	-0.915	29.574	0.063	0.063	0.000	0.000	0.000	0.000
107	A	114	ALA	0	-0.075	-0.031	26.021	0.002	0.002	0.000	0.000	0.000	0.000
108	A	115	MET	0	-0.052	-0.022	27.255	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	116	ASP	-1	-0.779	-0.867	29.613	0.039	0.039	0.000	0.000	0.000	0.000
110	A	117	ASP	-1	-0.899	-0.959	32.161	0.009	0.009	0.000	0.000	0.000	0.000
111	A	118	PRO	0	-0.005	0.002	32.256	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	119	THR	0	0.034	0.010	33.376	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	120	PRO	0	-0.009	-0.013	34.223	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	121	TRP	0	0.040	0.023	27.726	0.000	0.000	0.000	0.000	0.000	0.000
115	A	122	LEU	0	0.004	-0.005	32.984	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	123	LYS	1	0.934	0.975	35.132	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	124	GLY	0	0.053	0.037	34.592	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	125	LEU	0	0.005	0.004	30.418	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	126	HIS	0	0.013	0.019	34.496	0.000	0.000	0.000	0.000	0.000	0.000
120	A	127	GLU	-1	-0.905	-0.953	37.653	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	128	HIS	0	-0.052	-0.032	31.833	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	129	TYR	0	-0.003	0.004	36.214	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	130	LEU	0	0.004	0.006	37.715	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	131	ARG	1	0.922	0.951	34.985	0.017	0.017	0.000	0.000	0.000	0.000
125	A	132	LEU	0	0.018	0.022	34.022	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	133	LEU	0	0.044	0.020	38.626	0.000	0.000	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.867	-0.919	42.018	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	135	GLU	-1	-0.856	-0.890	37.819	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	136	LEU	0	0.021	0.014	41.466	0.000	0.000	0.000	0.000	0.000	0.000
130	A	137	LEU	0	-0.025	-0.026	42.952	0.000	0.000	0.000	0.000	0.000	0.000
131	A	138	ARG	1	0.874	0.927	43.036	0.016	0.016	0.000	0.000	0.000	0.000
132	A	139	SER	0	0.016	0.019	43.661	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	140	GLY	0	0.062	0.026	45.806	0.000	0.000	0.000	0.000	0.000	0.000
134	A	141	GLN	0	-0.101	-0.055	48.475	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	142	SER	0	-0.097	-0.048	47.931	0.000	0.000	0.000	0.000	0.000	0.000
136	A	143	GLU	-1	-0.823	-0.903	46.207	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	144	GLY	0	-0.003	0.013	50.704	0.001	0.001	0.000	0.000	0.000	0.000
138	A	145	ALA	0	-0.070	-0.028	50.464	0.001	0.001	0.000	0.000	0.000	0.000
139	A	146	VAL	0	-0.020	-0.006	49.409	0.001	0.001	0.000	0.000	0.000	0.000
140	A	147	ARG	1	1.007	0.995	52.730	0.000	0.000	0.000	0.000	0.000	0.000
141	A	148	THR	0	0.076	0.024	54.114	0.000	0.000	0.000	0.000	0.000	0.000
142	A	149	GLY	0	-0.014	0.003	55.050	0.000	0.000	0.000	0.000	0.000	0.000
143	A	150	LEU	0	-0.043	-0.003	53.025	0.000	0.000	0.000	0.000	0.000	0.000
144	A	151	SER	0	0.066	0.033	51.478	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	152	PRO	0	0.045	0.020	47.121	0.001	0.001	0.000	0.000	0.000	0.000
146	A	153	ARG	1	0.921	0.957	42.313	0.010	0.010	0.000	0.000	0.000	0.000
147	A	154	ALA	0	0.002	-0.004	47.610	0.001	0.001	0.000	0.000	0.000	0.000
148	A	155	THR	0	0.028	-0.010	49.645	0.002	0.002	0.000	0.000	0.000	0.000
149	A	156	ALA	0	0.011	0.009	44.221	0.002	0.002	0.000	0.000	0.000	0.000
150	A	157	ALA	0	-0.024	-0.022	45.628	0.002	0.002	0.000	0.000	0.000	0.000
151	A	158	VAL	0	-0.005	0.003	46.901	0.002	0.002	0.000	0.000	0.000	0.000
152	A	159	ILE	0	0.016	0.005	44.827	0.002	0.002	0.000	0.000	0.000	0.000
153	A	160	ALA	0	-0.050	-0.039	42.805	0.002	0.002	0.000	0.000	0.000	0.000
154	A	161	ALA	0	-0.050	-0.013	43.826	0.002	0.002	0.000	0.000	0.000	0.000
155	A	162	MET	0	0.001	0.027	44.314	0.002	0.002	0.000	0.000	0.000	0.000
156	A	163	GLY	0	0.042	0.007	42.929	0.000	0.000	0.000	0.000	0.000	0.000
157	A	164	CYS	0	-0.053	-0.037	43.354	0.002	0.002	0.000	0.000	0.000	0.000
158	A	165	THR	0	0.009	0.007	45.927	0.000	0.000	0.000	0.000	0.000	0.000
159	A	166	PRO	0	0.011	0.015	46.486	0.000	0.000	0.000	0.000	0.000	0.000
160	A	167	SER	0	-0.005	0.001	47.497	0.001	0.001	0.000	0.000	0.000	0.000
161	A	168	LEU	0	-0.001	-0.015	49.220	0.000	0.000	0.000	0.000	0.000	0.000
162	A	169	GLU	-1	-0.851	-0.931	43.741	0.035	0.035	0.000	0.000	0.000	0.000
163	A	170	VAL	0	-0.064	-0.023	45.591	0.000	0.000	0.000	0.000	0.000	0.000
164	A	171	GLU	-1	-0.806	-0.873	44.263	0.025	0.025	0.000	0.000	0.000	0.000
165	A	172	ALA	0	0.053	0.032	47.767	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	173	TYR	0	-0.014	-0.014	47.749	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	174	LEU	0	0.008	-0.006	44.415	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	175	GLU	-1	-0.899	-0.949	48.524	0.015	0.015	0.000	0.000	0.000	0.000
169	A	176	HIS	0	-0.001	-0.002	51.297	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	177	LEU	0	-0.020	0.000	47.400	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	178	MET	0	-0.021	-0.013	47.891	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	179	GLU	-1	-0.903	-0.945	50.979	0.005	0.005	0.000	0.000	0.000	0.000
173	A	180	VAL	0	-0.002	0.004	54.139	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	181	LEU	0	-0.061	-0.036	48.485	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	182	ARG	1	0.857	0.945	51.881	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	183	LYS	1	0.880	0.935	54.203	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	184	GLY	0	-0.009	0.015	56.765	0.000	0.000	0.000	0.000	0.000	0.000
178	A	185	VAL	0	-0.005	-0.031	58.358	0.001	0.001	0.000	0.000	0.000	0.000
179	A	186	GLU	-1	-0.986	-0.969	61.203	0.003	0.003	0.000	0.000	0.000	0.000
180	A	187	PRO	0	-0.008	-0.002	63.967	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ALA)