FMO DATABASE

FMODB ID: 1NJ8Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1863533.477351
FMO2-HF: Nuclear repulsion	1791752.005858
FMO2-HF: Total energy	-71781.471493
FMO2-MP2: Total energy	-71992.904783

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.
-3.797	-2.083	-0.007	-0.779	-0.928	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 : 0.057 / q_NPA : 0.012

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	-0.027	-0.022	3.775	0.013	1.636	-0.006	-0.774	-0.843	0.001
4	A	11	LYS	1	0.897	0.918	5.642	0.873	0.873	0.000	0.000	0.000	0.000
5	A	12	ASP	-1	-0.831	-0.893	7.126	-0.050	-0.050	0.000	0.000	0.000	0.000
6	A	13	LYS	1	1.020	1.007	5.114	-4.649	-4.558	-0.001	-0.005	-0.085	0.000
7	A	14	LYS	1	0.826	0.916	9.219	-0.142	-0.142	0.000	0.000	0.000	0.000
8	A	15	ARG	1	0.879	0.926	11.250	-0.269	-0.269	0.000	0.000	0.000	0.000
9	A	16	ALA	0	0.049	0.026	12.128	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	17	ILE	0	0.021	0.003	11.570	-0.050	-0.050	0.000	0.000	0.000	0.000
11	A	18	LEU	0	-0.014	0.018	15.002	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	19	GLU	-1	-0.820	-0.900	16.922	0.202	0.202	0.000	0.000	0.000	0.000
13	A	20	ALA	0	0.004	0.010	17.583	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	21	THR	0	-0.030	-0.044	18.752	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	22	LEU	0	0.003	0.002	21.080	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	23	ALA	0	0.005	0.006	22.314	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	24	VAL	0	-0.019	-0.017	22.759	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	25	LEU	0	-0.032	-0.003	25.036	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	26	ARG	1	0.921	0.957	26.906	-0.105	-0.105	0.000	0.000	0.000	0.000
20	A	27	GLH	0	-0.055	-0.038	26.418	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	28	ARG	1	0.834	0.901	27.479	-0.170	-0.170	0.000	0.000	0.000	0.000
22	A	29	GLY	0	0.083	0.055	30.413	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	30	LEU	0	0.006	-0.014	27.888	0.011	0.011	0.000	0.000	0.000	0.000
24	A	31	SER	0	0.005	0.004	29.458	0.005	0.005	0.000	0.000	0.000	0.000
25	A	32	GLY	0	0.002	0.009	30.331	0.001	0.001	0.000	0.000	0.000	0.000
26	A	33	LEU	0	-0.016	0.000	22.931	0.014	0.014	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.951	0.975	25.222	-0.155	-0.155	0.000	0.000	0.000	0.000
28	A	35	MET	0	0.054	0.017	19.180	0.006	0.006	0.000	0.000	0.000	0.000
29	A	36	GLU	-1	-0.834	-0.883	19.843	0.301	0.301	0.000	0.000	0.000	0.000
30	A	37	GLU	-1	-0.697	-0.786	20.518	0.234	0.234	0.000	0.000	0.000	0.000
31	A	38	VAL	0	0.000	0.000	17.421	0.016	0.016	0.000	0.000	0.000	0.000
32	A	39	ALA	0	-0.019	-0.014	16.093	0.037	0.037	0.000	0.000	0.000	0.000
33	A	40	ARG	1	0.812	0.866	16.126	-0.199	-0.199	0.000	0.000	0.000	0.000
34	A	41	ARG	1	0.846	0.901	18.053	-0.223	-0.223	0.000	0.000	0.000	0.000
35	A	42	ALA	0	-0.016	0.010	13.921	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	43	GLU	-1	-0.943	-0.953	12.598	0.824	0.824	0.000	0.000	0.000	0.000
37	A	44	VAL	0	-0.055	-0.023	10.145	0.262	0.262	0.000	0.000	0.000	0.000
38	A	45	GLY	0	0.073	0.038	12.736	-0.145	-0.145	0.000	0.000	0.000	0.000
39	A	46	LYS	1	0.951	0.950	14.580	-0.269	-0.269	0.000	0.000	0.000	0.000
40	A	47	GLY	0	-0.005	-0.009	15.942	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	48	THR	0	0.031	0.010	9.624	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	49	ILE	0	0.033	0.017	11.767	0.004	0.004	0.000	0.000	0.000	0.000
43	A	50	TYR	0	-0.033	-0.020	14.067	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.034	-0.004	9.630	-0.032	-0.032	0.000	0.000	0.000	0.000
45	A	52	TYR	0	-0.085	-0.038	5.819	0.196	0.196	0.000	0.000	0.000	0.000
46	A	53	PHE	0	0.032	0.014	12.230	-0.055	-0.055	0.000	0.000	0.000	0.000
47	A	54	ARG	1	0.951	0.981	16.097	-0.055	-0.055	0.000	0.000	0.000	0.000
48	A	55	ASP	-1	-0.834	-0.949	18.793	0.120	0.120	0.000	0.000	0.000	0.000
49	A	56	LYS	1	0.877	0.936	20.411	-0.144	-0.144	0.000	0.000	0.000	0.000
50	A	57	ARG	1	0.789	0.853	22.320	-0.060	-0.060	0.000	0.000	0.000	0.000
51	A	58	ASP	-1	-0.817	-0.890	18.821	0.068	0.068	0.000	0.000	0.000	0.000
52	A	59	LEU	0	-0.039	-0.017	17.085	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.029	-0.023	19.690	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.842	0.910	22.711	-0.028	-0.028	0.000	0.000	0.000	0.000
55	A	62	ALA	0	0.047	0.023	18.436	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	63	LEU	0	-0.013	-0.001	20.552	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	64	VAL	0	0.006	0.004	21.653	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.807	-0.865	23.019	0.003	0.003	0.000	0.000	0.000	0.000
59	A	66	GLU	-1	-0.801	-0.894	17.580	0.033	0.033	0.000	0.000	0.000	0.000
60	A	67	ARG	1	0.796	0.871	22.221	-0.062	-0.062	0.000	0.000	0.000	0.000
61	A	68	THR	0	0.019	-0.020	24.876	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	69	TRP	0	-0.010	-0.008	21.479	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	70	ALA	0	-0.018	-0.010	24.111	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	71	PHE	0	0.040	0.026	25.898	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	72	TYR	0	-0.042	-0.063	29.279	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	73	ARG	1	0.957	0.991	22.512	0.040	0.040	0.000	0.000	0.000	0.000
67	A	74	GLU	-1	-0.859	-0.915	28.816	0.015	0.015	0.000	0.000	0.000	0.000
68	A	75	VAL	0	-0.036	-0.014	30.939	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.874	-0.936	30.075	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.847	-0.891	30.679	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	78	VAL	0	0.008	0.003	32.783	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	79	VAL	0	-0.039	-0.025	35.911	0.000	0.000	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.743	0.833	32.150	0.035	0.035	0.000	0.000	0.000	0.000
74	A	81	ARG	1	0.733	0.848	33.436	0.005	0.005	0.000	0.000	0.000	0.000
75	A	82	LYS	1	0.953	0.975	37.956	0.025	0.025	0.000	0.000	0.000	0.000
76	A	83	ALA	0	0.014	0.005	40.724	0.001	0.001	0.000	0.000	0.000	0.000
77	A	84	PRO	0	0.037	0.015	43.038	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	85	PHE	0	0.066	0.032	44.921	0.002	0.002	0.000	0.000	0.000	0.000
79	A	86	PHE	0	0.025	-0.005	45.047	0.001	0.001	0.000	0.000	0.000	0.000
80	A	87	VAL	0	0.018	0.016	42.389	0.002	0.002	0.000	0.000	0.000	0.000
81	A	88	ARG	1	0.781	0.869	39.995	0.017	0.017	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.012	-0.004	41.128	0.001	0.001	0.000	0.000	0.000	0.000
83	A	90	GLU	-1	-0.779	-0.890	43.084	0.011	0.011	0.000	0.000	0.000	0.000
84	A	91	GLU	-1	-0.830	-0.903	37.574	0.003	0.003	0.000	0.000	0.000	0.000
85	A	92	VAL	0	-0.012	-0.010	37.915	0.002	0.002	0.000	0.000	0.000	0.000
86	A	93	LEU	0	0.000	-0.002	39.155	0.002	0.002	0.000	0.000	0.000	0.000
87	A	94	ARG	1	0.773	0.845	39.534	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	95	ARG	1	0.802	0.883	32.898	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	96	ARG	1	0.843	0.942	36.420	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	97	LEU	0	0.021	0.008	38.266	0.003	0.003	0.000	0.000	0.000	0.000
91	A	98	ALA	0	0.039	0.024	35.951	0.003	0.003	0.000	0.000	0.000	0.000
92	A	99	TRP	0	-0.005	-0.004	28.939	0.006	0.006	0.000	0.000	0.000	0.000
93	A	100	VAL	0	-0.019	-0.009	34.857	0.003	0.003	0.000	0.000	0.000	0.000
94	A	101	GLN	0	-0.042	-0.018	37.495	0.005	0.005	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-0.752	-0.835	29.506	0.066	0.066	0.000	0.000	0.000	0.000
96	A	103	TRP	0	-0.021	-0.020	30.189	0.006	0.006	0.000	0.000	0.000	0.000
97	A	104	ARG	1	0.856	0.907	34.222	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	105	GLY	0	0.007	0.024	35.791	0.001	0.001	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.054	-0.025	27.989	0.008	0.008	0.000	0.000	0.000	0.000
100	A	107	TRP	0	0.006	-0.033	25.214	0.005	0.005	0.000	0.000	0.000	0.000
101	A	108	ALA	0	-0.010	0.008	31.062	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	109	ALA	0	-0.014	-0.002	32.875	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	110	VAL	0	-0.006	-0.019	26.528	0.001	0.001	0.000	0.000	0.000	0.000
104	A	111	ALA	0	0.002	-0.004	28.970	0.001	0.001	0.000	0.000	0.000	0.000
105	A	112	ARG	1	0.862	0.918	30.334	-0.059	-0.059	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.818	-0.892	29.123	0.065	0.065	0.000	0.000	0.000	0.000
107	A	114	ALA	0	-0.055	-0.017	25.995	0.004	0.004	0.000	0.000	0.000	0.000
108	A	115	MET	0	-0.039	-0.019	26.858	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	116	ASP	-1	-0.781	-0.857	29.421	0.045	0.045	0.000	0.000	0.000	0.000
110	A	117	ASP	-1	-0.838	-0.914	32.162	0.011	0.011	0.000	0.000	0.000	0.000
111	A	118	PRO	0	-0.003	0.008	32.070	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	119	THR	0	-0.002	-0.012	33.113	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	120	PRO	0	-0.049	-0.037	33.627	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	121	TRP	0	0.004	-0.010	27.241	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	122	LEU	0	0.020	0.006	32.614	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	123	LYS	1	0.922	0.973	34.871	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	124	GLY	0	0.030	0.021	34.143	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	125	LEU	0	0.017	0.013	29.895	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	126	HIS	0	0.013	0.023	33.995	0.000	0.000	0.000	0.000	0.000	0.000
120	A	127	GLU	-1	-0.777	-0.879	37.257	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	128	HIS	0	-0.044	-0.015	31.225	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	129	TYR	0	0.018	0.008	35.577	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	130	LEU	0	-0.006	0.006	37.428	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	131	ARG	1	0.886	0.924	34.817	0.019	0.019	0.000	0.000	0.000	0.000
125	A	132	LEU	0	0.009	0.015	33.598	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	133	LEU	0	0.036	0.020	38.215	0.000	0.000	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.848	-0.923	41.641	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	135	GLU	-1	-0.861	-0.887	37.018	-0.029	-0.029	0.000	0.000	0.000	0.000
129	A	136	LEU	0	0.032	0.020	41.004	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	137	LEU	0	-0.028	-0.018	42.474	0.000	0.000	0.000	0.000	0.000	0.000
131	A	138	ARG	1	0.869	0.926	42.536	0.019	0.019	0.000	0.000	0.000	0.000
132	A	139	SER	0	-0.012	0.001	42.871	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	140	GLY	0	0.072	0.028	44.996	0.000	0.000	0.000	0.000	0.000	0.000
134	A	141	GLN	0	-0.105	-0.064	47.871	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	142	SER	0	-0.094	-0.053	47.085	0.000	0.000	0.000	0.000	0.000	0.000
136	A	143	GLU	-1	-0.792	-0.878	45.636	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	144	GLY	0	-0.010	0.007	49.933	0.001	0.001	0.000	0.000	0.000	0.000
138	A	145	ALA	0	-0.049	-0.014	49.914	0.001	0.001	0.000	0.000	0.000	0.000
139	A	146	VAL	0	-0.012	-0.001	48.998	0.001	0.001	0.000	0.000	0.000	0.000
140	A	147	ARG	1	1.000	0.989	52.281	0.003	0.003	0.000	0.000	0.000	0.000
141	A	148	THR	0	0.072	0.022	53.134	0.000	0.000	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.004	0.017	54.222	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	150	LEU	0	-0.049	-0.006	52.659	0.001	0.001	0.000	0.000	0.000	0.000
144	A	151	SER	0	0.055	0.022	50.836	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	152	PRO	0	0.040	0.023	46.474	0.001	0.001	0.000	0.000	0.000	0.000
146	A	153	ARG	1	0.853	0.909	41.230	0.013	0.013	0.000	0.000	0.000	0.000
147	A	154	ALA	0	0.009	0.004	46.978	0.001	0.001	0.000	0.000	0.000	0.000
148	A	155	THR	0	0.017	-0.009	49.056	0.002	0.002	0.000	0.000	0.000	0.000
149	A	156	ALA	0	0.010	0.004	43.755	0.001	0.001	0.000	0.000	0.000	0.000
150	A	157	ALA	0	-0.008	-0.013	44.982	0.002	0.002	0.000	0.000	0.000	0.000
151	A	158	VAL	0	-0.021	-0.006	46.532	0.002	0.002	0.000	0.000	0.000	0.000
152	A	159	ILE	0	0.017	0.006	44.088	0.002	0.002	0.000	0.000	0.000	0.000
153	A	160	ALA	0	-0.020	-0.016	42.225	0.002	0.002	0.000	0.000	0.000	0.000
154	A	161	ALA	0	-0.021	-0.001	43.057	0.002	0.002	0.000	0.000	0.000	0.000
155	A	162	MET	0	-0.019	0.011	43.867	0.003	0.003	0.000	0.000	0.000	0.000
156	A	163	GLY	0	0.046	0.002	42.289	0.000	0.000	0.000	0.000	0.000	0.000
157	A	164	CYS	0	-0.063	-0.033	42.872	0.002	0.002	0.000	0.000	0.000	0.000
158	A	165	THR	0	0.039	0.018	45.629	0.000	0.000	0.000	0.000	0.000	0.000
159	A	166	PRO	0	0.016	0.024	45.987	0.000	0.000	0.000	0.000	0.000	0.000
160	A	167	SER	0	-0.031	-0.023	47.087	0.001	0.001	0.000	0.000	0.000	0.000
161	A	168	LEU	0	0.017	0.004	48.585	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	169	GLU	-1	-0.849	-0.927	43.494	0.031	0.031	0.000	0.000	0.000	0.000
163	A	170	VAL	0	-0.036	-0.009	45.312	0.000	0.000	0.000	0.000	0.000	0.000
164	A	171	GLU	-1	-0.826	-0.884	44.205	0.019	0.019	0.000	0.000	0.000	0.000
165	A	172	ALA	0	0.075	0.044	47.548	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	173	TYR	0	-0.015	-0.004	47.050	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	174	LEU	0	0.008	0.000	43.839	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	175	GLU	-1	-0.901	-0.957	48.046	0.010	0.010	0.000	0.000	0.000	0.000
169	A	176	HIS	0	-0.008	-0.007	50.722	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	177	LEU	0	-0.025	-0.007	46.935	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	178	MET	0	-0.014	-0.007	47.394	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	179	GLU	-1	-0.827	-0.891	50.329	0.001	0.001	0.000	0.000	0.000	0.000
173	A	180	VAL	0	0.007	-0.001	53.652	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	181	LEU	0	-0.048	-0.027	48.081	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	182	ARG	1	0.770	0.888	51.771	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	183	LYS	1	0.878	0.938	54.015	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	184	GLY	0	-0.014	0.012	56.474	0.000	0.000	0.000	0.000	0.000	0.000
178	A	185	VAL	0	-0.023	-0.035	58.054	0.001	0.001	0.000	0.000	0.000	0.000
179	A	186	GLU	-1	-0.941	-0.956	60.790	0.002	0.002	0.000	0.000	0.000	0.000
180	A	187	PRO	0	-0.037	-0.012	63.725	-0.001	-0.001	0.000	0.000	0.000	0.000

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