FMO DATABASE

FMODB ID: J3V89

Calculation Name: 4UQF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UQF

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Y5X1

Base Structure: X-ray

Registration Date: 2023-03-14

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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1898394.054063
FMO2-HF: Nuclear repulsion	1823777.045444
FMO2-HF: Total energy	-74617.008619
FMO2-MP2: Total energy	-74830.194569

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:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-22.578	-21.128	10.925	-5.755	-6.619	0.044

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.020

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	ASP	-1	-0.812	-0.895	3.642	6.228	8.493	0.040	-0.979	-1.325	0.000
4	A	6	LYS	1	0.815	0.861	1.806	-28.802	-32.931	9.600	-2.780	-2.692	0.036
5	A	7	GLN	0	-0.010	0.008	6.906	-0.604	-0.604	0.000	0.000	0.000	0.000
6	A	8	LYS	1	0.914	0.953	9.037	-1.167	-1.167	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.024	-0.002	8.519	-0.216	-0.216	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.021	0.010	10.982	-0.251	-0.251	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.847	-0.935	12.867	0.984	0.984	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.012	-0.008	14.529	-0.148	-0.148	0.000	0.000	0.000	0.000
11	A	13	VAL	0	-0.022	-0.014	14.793	-0.100	-0.100	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.825	0.909	17.086	-0.661	-0.661	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.041	0.024	19.139	-0.074	-0.074	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.048	-0.023	18.286	-0.059	-0.059	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.030	-0.020	20.194	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.854	-0.949	23.107	0.468	0.468	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.051	-0.020	24.647	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.082	-0.035	25.334	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	21	GLY	0	-0.017	-0.001	27.866	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.796	-0.846	25.168	0.410	0.410	0.000	0.000	0.000	0.000
21	A	23	ASN	0	0.004	-0.013	27.015	0.021	0.021	0.000	0.000	0.000	0.000
22	A	24	PRO	0	-0.009	-0.025	21.443	0.011	0.011	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.829	-0.895	22.288	0.574	0.574	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.787	0.868	24.237	-0.454	-0.454	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.868	-0.948	24.527	0.438	0.438	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.042	-0.020	23.363	0.037	0.037	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.079	-0.049	21.270	0.051	0.051	0.000	0.000	0.000	0.000
28	A	30	ILE	0	0.089	0.061	19.212	0.090	0.090	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.769	-0.868	15.274	1.186	1.186	0.000	0.000	0.000	0.000
30	A	32	THR	0	-0.038	-0.007	15.609	0.148	0.148	0.000	0.000	0.000	0.000
31	A	33	PRO	0	0.033	0.022	15.091	0.133	0.133	0.000	0.000	0.000	0.000
32	A	34	MET	0	0.088	0.042	9.311	0.498	0.498	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.763	0.893	11.146	-0.516	-0.516	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.027	0.021	12.907	0.107	0.107	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.005	0.009	8.840	0.109	0.109	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.808	0.854	8.255	-1.260	-1.260	0.000	0.000	0.000	0.000
37	A	39	MET	0	0.006	0.014	9.322	-0.087	-0.087	0.000	0.000	0.000	0.000
38	A	40	TYR	0	0.000	-0.014	10.735	-0.113	-0.113	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.851	-0.910	3.276	10.685	12.305	0.108	-0.843	-0.884	-0.005
40	A	42	GLU	-1	-0.893	-0.935	7.424	0.783	0.783	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.017	-0.025	9.969	-0.183	-0.183	0.000	0.000	0.000	0.000
42	A	44	PHE	0	0.004	-0.011	9.507	-0.238	-0.238	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.037	0.027	7.475	0.220	0.220	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.037	0.014	8.079	0.029	0.029	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.075	-0.033	8.534	-0.231	-0.231	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.803	0.909	2.743	-8.916	-7.222	1.177	-1.153	-1.718	0.013
47	A	49	LYS	1	0.820	0.902	6.927	-0.978	-0.978	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.754	-0.829	10.068	0.094	0.094	0.000	0.000	0.000	0.000
49	A	51	PRO	0	-0.025	-0.021	13.658	-0.050	-0.050	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.018	-0.054	15.615	-0.045	-0.045	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.048	0.021	13.914	-0.024	-0.024	0.000	0.000	0.000	0.000
52	A	54	HIS	0	-0.095	-0.049	14.612	-0.094	-0.094	0.000	0.000	0.000	0.000
53	A	55	PHE	0	-0.021	-0.033	18.751	0.006	0.006	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.845	-0.889	19.518	-0.145	-0.145	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.069	-0.053	21.551	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	58	ILE	0	-0.009	0.004	23.800	0.010	0.010	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.017	-0.004	26.222	0.004	0.004	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.791	-0.898	27.780	-0.071	-0.071	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.955	-0.973	31.327	-0.049	-0.049	0.000	0.000	0.000	0.000
60	A	62	GLN	0	-0.086	-0.037	35.160	0.006	0.006	0.000	0.000	0.000	0.000
61	A	63	HIS	0	0.022	0.021	36.720	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.939	-0.996	37.332	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.912	-0.944	39.698	0.012	0.012	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.049	-0.038	37.013	0.001	0.001	0.000	0.000	0.000	0.000
65	A	67	VAL	0	-0.001	0.014	32.821	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.020	-0.021	33.596	0.007	0.007	0.000	0.000	0.000	0.000
67	A	69	VAL	0	-0.019	-0.002	28.224	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.833	0.907	30.785	-0.095	-0.095	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.863	-0.951	30.566	0.138	0.138	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.014	-0.001	24.230	0.007	0.007	0.000	0.000	0.000	0.000
71	A	73	ARG	1	0.938	0.963	24.943	-0.182	-0.182	0.000	0.000	0.000	0.000
72	A	74	PHE	0	-0.002	0.014	21.307	0.004	0.004	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.022	-0.018	19.218	0.014	0.014	0.000	0.000	0.000	0.000
74	A	76	SER	0	0.033	-0.002	18.006	0.020	0.020	0.000	0.000	0.000	0.000
75	A	77	MET	0	0.003	0.013	15.976	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	78	CYS	0	-0.027	-0.003	19.044	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.737	-0.860	19.542	0.446	0.446	0.000	0.000	0.000	0.000
78	A	80	HIS	0	-0.028	-0.014	20.502	0.026	0.026	0.000	0.000	0.000	0.000
79	A	81	HIS	0	-0.015	-0.024	22.480	-0.041	-0.041	0.000	0.000	0.000	0.000
80	A	82	LEU	0	-0.016	0.010	16.159	0.034	0.034	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.023	0.016	19.112	0.053	0.053	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.054	-0.001	20.134	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	85	PHE	0	-0.039	-0.010	21.515	-0.048	-0.048	0.000	0.000	0.000	0.000
84	A	86	PHE	0	0.020	0.004	22.450	0.031	0.031	0.000	0.000	0.000	0.000
85	A	87	GLY	0	0.010	0.004	24.493	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.051	-0.016	26.354	0.004	0.004	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.009	0.011	25.592	0.003	0.003	0.000	0.000	0.000	0.000
88	A	90	HIS	0	0.024	0.008	27.590	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.007	-0.005	26.784	0.004	0.004	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.031	0.018	30.247	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	93	TYR	0	0.004	-0.007	30.512	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.049	0.035	33.856	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	95	PRO	0	0.038	0.026	34.454	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	GLN	0	0.012	0.007	35.194	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.013	0.006	35.726	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.062	0.050	36.837	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	99	ARG	1	0.798	0.881	31.021	0.034	0.034	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.036	0.021	31.350	0.012	0.012	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.017	0.012	26.365	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.013	-0.002	27.021	0.011	0.011	0.000	0.000	0.000	0.000
101	A	103	LEU	0	0.025	0.002	25.618	0.007	0.007	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.008	-0.012	22.532	0.019	0.019	0.000	0.000	0.000	0.000
103	A	105	LYS	1	0.818	0.913	21.066	0.102	0.102	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.070	0.026	21.037	0.022	0.022	0.000	0.000	0.000	0.000
105	A	107	ALA	0	-0.003	-0.004	22.273	0.028	0.028	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.941	0.974	16.355	0.058	0.058	0.000	0.000	0.000	0.000
107	A	109	VAL	0	0.015	0.025	17.319	0.051	0.051	0.000	0.000	0.000	0.000
108	A	110	VAL	0	0.000	-0.002	18.808	0.045	0.045	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.803	-0.863	16.948	0.502	0.502	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.762	-0.872	12.836	0.480	0.480	0.000	0.000	0.000	0.000
111	A	113	VAL	0	-0.053	-0.017	14.453	0.081	0.081	0.000	0.000	0.000	0.000
112	A	114	SER	0	-0.006	-0.010	17.108	0.029	0.029	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.756	0.887	12.394	-0.635	-0.635	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.897	0.929	12.180	-0.446	-0.446	0.000	0.000	0.000	0.000
115	A	117	PRO	0	-0.003	0.006	13.344	-0.082	-0.082	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.019	-0.014	16.581	-0.079	-0.079	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.010	0.018	19.668	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	120	GLN	0	0.045	0.007	23.105	0.018	0.018	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.832	-0.922	25.141	0.244	0.244	0.000	0.000	0.000	0.000
120	A	122	ARG	1	0.800	0.884	20.230	-0.395	-0.395	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.009	0.024	20.189	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	124	THR	0	0.004	-0.005	22.526	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.041	-0.044	25.957	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	126	THR	0	-0.023	-0.021	19.696	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	127	VAL	0	0.013	0.004	21.945	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.010	0.004	23.769	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.778	-0.855	24.729	0.076	0.076	0.000	0.000	0.000	0.000
128	A	130	ILE	0	0.037	0.021	19.476	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	131	MET	0	-0.027	-0.008	23.744	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	132	MET	0	-0.062	-0.032	26.603	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.963	-0.983	23.389	0.019	0.019	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.783	0.867	20.048	0.071	0.071	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.012	0.014	25.613	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.886	0.970	28.767	0.016	0.016	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.039	0.034	30.591	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.018	-0.019	33.614	0.000	0.000	0.000	0.000	0.000	0.000
137	A	139	GLY	0	-0.014	-0.017	34.571	0.003	0.003	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.010	-0.005	29.327	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	141	MET	0	-0.016	0.001	32.693	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.001	0.013	26.759	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	143	ILE	0	0.005	-0.015	30.197	0.000	0.000	0.000	0.000	0.000	0.000
142	A	144	MET	0	-0.042	-0.010	23.593	0.004	0.004	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.858	-0.915	29.215	0.176	0.176	0.000	0.000	0.000	0.000
144	A	146	ALA	0	-0.008	-0.006	26.567	0.011	0.011	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.794	-0.861	28.314	0.247	0.247	0.000	0.000	0.000	0.000
146	A	148	HIS	0	-0.005	-0.021	26.000	0.048	0.048	0.000	0.000	0.000	0.000
147	A	149	MET	0	0.040	0.027	24.778	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	151	MET	0	-0.061	-0.034	27.288	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	152	THR	0	-0.026	-0.033	29.692	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	153	ILE	0	0.013	0.008	25.808	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	154	ARG	1	0.875	0.951	27.350	-0.331	-0.331	0.000	0.000	0.000	0.000
152	A	155	GLY	0	0.036	0.006	31.262	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.024	0.004	32.940	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	157	ASN	0	0.000	0.005	34.571	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.850	0.916	34.506	-0.217	-0.217	0.000	0.000	0.000	0.000
156	A	159	PRO	0	0.068	0.047	33.730	0.007	0.007	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.000	0.003	33.869	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	161	THR	0	-0.077	-0.058	33.345	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.870	0.930	32.196	-0.193	-0.193	0.000	0.000	0.000	0.000
160	A	163	THR	0	0.023	0.020	29.668	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	164	ILE	0	0.007	0.010	31.136	0.007	0.007	0.000	0.000	0.000	0.000
162	A	165	THR	0	0.003	0.000	28.600	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	166	SER	0	-0.039	-0.033	31.457	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	167	ALA	0	0.004	0.010	29.857	0.002	0.002	0.000	0.000	0.000	0.000
165	A	168	VAL	0	0.003	0.008	31.856	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.737	0.824	29.434	-0.096	-0.096	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.078	0.034	33.998	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	171	ALA	0	0.053	0.015	36.574	0.005	0.005	0.000	0.000	0.000	0.000
169	A	172	PHE	0	0.067	0.042	36.105	0.003	0.003	0.000	0.000	0.000	0.000
170	A	173	LYS	1	0.941	0.975	35.249	-0.053	-0.053	0.000	0.000	0.000	0.000
171	A	174	ASN	0	-0.069	-0.043	38.829	0.003	0.003	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.812	-0.892	41.934	0.038	0.038	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.835	-0.923	42.295	0.053	0.053	0.000	0.000	0.000	0.000
174	A	177	LYS	1	0.833	0.911	44.310	-0.039	-0.039	0.000	0.000	0.000	0.000
175	A	178	LEU	0	0.081	0.048	39.296	0.004	0.004	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.840	0.899	38.807	-0.060	-0.060	0.000	0.000	0.000	0.000
177	A	180	SER	0	-0.007	-0.004	40.441	0.006	0.006	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.949	-0.972	42.426	0.045	0.045	0.000	0.000	0.000	0.000
179	A	182	VAL	0	0.006	0.001	35.946	0.003	0.003	0.000	0.000	0.000	0.000
180	A	183	LEU	0	-0.005	-0.006	37.605	0.006	0.006	0.000	0.000	0.000	0.000
181	A	184	ALA	0	-0.018	-0.003	39.666	0.005	0.005	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.012	-0.007	39.102	0.002	0.002	0.000	0.000	0.000	0.000
183	A	186	ILE	0	-0.001	-0.010	34.556	0.003	0.003	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.885	0.956	37.439	-0.074	-0.074	0.000	0.000	0.000	0.000
185	A	188	HIS	0	0.021	0.031	39.090	0.005	0.005	0.000	0.000	0.000	0.000

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