FMO DATABASE

FMODB ID: QVR2Y

Calculation Name: 3DO9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DO9

Chain ID: A

ChEMBL ID:

UniProt ID: Q81SV3

Base Structure: X-ray

Registration Date: 2023-09-24

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1983726.877099
FMO2-HF: Nuclear repulsion	1907857.514626
FMO2-HF: Total energy	-75869.362473
FMO2-MP2: Total energy	-76089.657188

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:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

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.
-2.815	-1.026	-0.024	-0.812	-0.952	0.004

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.015

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	6	SER	0	-0.026	-0.007	3.677	-0.430	1.298	-0.023	-0.810	-0.895	0.004
4	A	7	VAL	0	0.038	-0.005	6.664	-0.300	-0.300	0.000	0.000	0.000	0.000
5	A	8	ASN	0	-0.013	-0.028	9.897	-0.146	-0.146	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.848	-0.917	6.840	-0.352	-0.352	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.904	0.965	6.492	-0.502	-0.502	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.874	0.932	11.204	-0.283	-0.283	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.908	-0.959	14.181	0.036	0.036	0.000	0.000	0.000	0.000
10	A	13	PHE	0	0.026	0.036	13.011	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.005	-0.005	14.894	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.973	0.983	17.177	-0.079	-0.079	0.000	0.000	0.000	0.000
13	A	16	TRP	0	-0.006	0.013	17.408	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	17	PHE	0	0.003	-0.003	18.170	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.001	-0.022	20.059	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	19	ASN	0	-0.092	-0.041	22.795	0.001	0.001	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.072	-0.029	22.572	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.052	-0.023	20.927	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	22	GLN	0	0.015	0.020	25.148	0.007	0.007	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.001	-0.008	22.632	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.836	0.922	26.754	0.027	0.027	0.000	0.000	0.000	0.000
22	A	25	GLN	0	0.008	0.002	28.277	0.002	0.002	0.000	0.000	0.000	0.000
23	A	26	ARG	1	1.007	0.997	28.048	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.842	-0.938	28.513	0.016	0.016	0.000	0.000	0.000	0.000
25	A	28	CYS	0	-0.022	0.004	24.036	0.005	0.005	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.032	0.024	23.295	0.003	0.003	0.000	0.000	0.000	0.000
27	A	30	TRP	0	-0.011	-0.014	24.046	0.006	0.006	0.000	0.000	0.000	0.000
28	A	31	ILE	0	0.016	0.024	20.936	0.008	0.008	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.022	0.000	17.992	0.011	0.011	0.000	0.000	0.000	0.000
30	A	33	ASN	0	0.022	-0.001	19.774	0.014	0.014	0.000	0.000	0.000	0.000
31	A	34	TYR	0	-0.017	0.003	21.373	0.009	0.009	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.001	-0.004	16.793	0.012	0.012	0.000	0.000	0.000	0.000
33	A	36	MET	0	-0.025	-0.002	17.248	0.021	0.021	0.000	0.000	0.000	0.000
34	A	37	SER	0	-0.063	-0.011	18.366	0.019	0.019	0.000	0.000	0.000	0.000
35	A	38	HIS	0	-0.054	-0.029	19.107	0.003	0.003	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.817	-0.935	15.573	0.220	0.220	0.000	0.000	0.000	0.000
37	A	40	GLN	0	0.006	0.010	14.103	0.062	0.062	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.072	-0.041	15.299	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	42	MET	0	-0.004	-0.015	12.198	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	43	HIS	0	-0.016	-0.003	9.479	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.949	0.980	9.322	-0.174	-0.174	0.000	0.000	0.000	0.000
42	A	45	VAL	0	-0.029	0.015	11.594	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	46	HIS	1	0.802	0.897	7.147	-0.136	-0.136	0.000	0.000	0.000	0.000
44	A	47	PHE	0	0.026	0.009	9.418	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.021	0.015	9.694	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.806	-0.915	12.109	-0.154	-0.154	0.000	0.000	0.000	0.000
47	A	50	HIS	0	-0.035	-0.024	14.839	0.012	0.012	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.061	0.012	16.388	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	52	LYS	1	0.927	0.962	17.406	0.069	0.069	0.000	0.000	0.000	0.000
50	A	53	TYR	0	-0.054	-0.026	18.142	0.008	0.008	0.000	0.000	0.000	0.000
51	A	54	CYS	0	-0.070	0.000	15.310	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	55	PRO	0	0.060	0.035	16.945	0.005	0.005	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.882	0.937	18.042	-0.059	-0.059	0.000	0.000	0.000	0.000
54	A	57	GLY	0	0.012	0.029	17.768	0.006	0.006	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.028	-0.013	18.190	0.004	0.004	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.012	0.008	18.767	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	60	MET	0	-0.014	-0.005	19.911	0.009	0.009	0.000	0.000	0.000	0.000
58	A	61	SER	0	0.010	0.004	21.761	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.007	0.003	24.171	0.007	0.007	0.000	0.000	0.000	0.000
60	A	63	ASN	0	-0.044	-0.043	25.732	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	64	CYS	0	-0.036	0.027	26.397	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.044	0.016	24.578	0.001	0.001	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.901	0.934	27.861	0.029	0.029	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.829	-0.901	24.894	-0.050	-0.050	0.000	0.000	0.000	0.000
65	A	68	THR	0	-0.004	-0.013	27.494	0.003	0.003	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.024	-0.009	26.501	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	70	PHE	0	0.025	-0.004	23.637	0.001	0.001	0.000	0.000	0.000	0.000
68	A	71	HIS	0	0.011	0.022	24.547	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	72	PHE	0	-0.006	0.000	20.889	0.002	0.002	0.000	0.000	0.000	0.000
70	A	73	PHE	0	0.003	-0.017	21.592	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.925	0.972	21.861	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	75	GLN	0	0.024	-0.003	22.244	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	76	ASN	0	0.001	0.011	24.576	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.021	-0.002	27.385	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	78	MET	0	0.005	0.005	26.775	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	79	THR	0	-0.015	0.008	27.539	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	80	THR	0	0.048	0.000	27.868	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.880	-0.933	30.016	0.011	0.011	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.048	0.019	27.717	0.002	0.002	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.898	-0.950	28.032	0.021	0.021	0.000	0.000	0.000	0.000
81	A	84	LYS	1	0.928	0.973	30.266	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	85	SER	0	0.024	-0.004	25.348	0.002	0.002	0.000	0.000	0.000	0.000
83	A	86	PHE	0	-0.030	-0.017	24.149	0.006	0.006	0.000	0.000	0.000	0.000
84	A	87	HIS	0	-0.004	-0.012	26.313	0.008	0.008	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.860	-0.926	26.622	0.032	0.032	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.114	-0.060	21.158	0.006	0.006	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.905	0.962	22.543	-0.043	-0.043	0.000	0.000	0.000	0.000
88	A	91	LEU	0	0.006	-0.005	24.935	0.008	0.008	0.000	0.000	0.000	0.000
89	A	92	ASN	0	-0.042	-0.022	22.769	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.890	0.965	20.462	-0.098	-0.098	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.903	-0.935	18.530	0.101	0.101	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.871	-0.950	17.375	0.077	0.077	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.911	-0.957	11.835	0.162	0.162	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.097	-0.049	13.985	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	98	TYR	0	0.048	0.012	11.016	0.016	0.016	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.007	-0.001	13.913	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	100	GLN	0	0.023	0.016	14.362	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.017	-0.023	16.088	0.015	0.015	0.000	0.000	0.000	0.000
99	A	102	ASN	0	0.031	0.019	18.641	-0.021	-0.021	0.000	0.000	0.000	0.000
100	A	103	PHE	0	0.024	-0.001	17.077	0.014	0.014	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.949	0.957	22.117	0.038	0.038	0.000	0.000	0.000	0.000
102	A	105	SER	0	0.024	0.014	21.272	0.002	0.002	0.000	0.000	0.000	0.000
103	A	106	SER	0	0.032	0.010	18.481	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	107	PHE	0	-0.012	0.005	14.059	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	108	GLN	0	0.040	0.016	17.969	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	109	ASN	0	-0.024	-0.015	17.173	0.003	0.003	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.082	0.029	13.558	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	111	ASN	0	0.037	0.009	11.894	-0.069	-0.069	0.000	0.000	0.000	0.000
109	A	112	TYR	0	-0.002	-0.003	11.546	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.009	-0.007	11.219	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.026	-0.004	7.972	-0.062	-0.062	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.018	-0.003	6.840	-0.159	-0.159	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.057	-0.017	8.036	0.082	0.082	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.837	-0.912	4.775	-0.037	0.024	-0.001	-0.002	-0.057	0.000
115	A	118	GLU	-1	-0.897	-0.958	6.180	-0.255	-0.255	0.000	0.000	0.000	0.000
116	A	119	ASN	0	-0.016	-0.014	8.197	0.074	0.074	0.000	0.000	0.000	0.000
117	A	120	PRO	0	0.002	0.009	10.678	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	121	TYR	0	0.040	0.004	13.066	0.019	0.019	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.049	-0.025	15.617	0.012	0.012	0.000	0.000	0.000	0.000
120	A	123	PRO	0	-0.026	-0.003	17.502	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	124	LYS	1	1.050	0.978	20.550	0.071	0.071	0.000	0.000	0.000	0.000
122	A	125	HIS	0	-0.083	0.005	20.525	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	126	ILE	0	0.067	0.008	16.043	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.979	-0.979	18.827	-0.100	-0.100	0.000	0.000	0.000	0.000
125	A	128	VAL	0	0.037	0.035	17.166	0.001	0.001	0.000	0.000	0.000	0.000
126	A	129	ASN	0	-0.085	-0.061	15.715	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.828	-0.921	14.589	-0.296	-0.296	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.881	0.941	11.512	0.273	0.273	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.941	-0.967	8.275	-0.694	-0.694	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.965	0.975	10.961	0.264	0.264	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.087	-0.031	13.864	0.022	0.022	0.000	0.000	0.000	0.000
132	A	135	LEU	0	0.025	0.018	9.785	0.033	0.033	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.001	-0.012	13.830	0.025	0.025	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.888	-0.940	15.197	-0.138	-0.138	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.977	0.984	16.263	0.184	0.184	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.035	-0.010	15.509	0.010	0.010	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.017	0.001	17.650	0.019	0.019	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.894	-0.951	19.965	-0.096	-0.096	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.868	-0.937	20.606	-0.080	-0.080	0.000	0.000	0.000	0.000
140	A	143	SER	0	-0.019	-0.011	19.352	0.015	0.015	0.000	0.000	0.000	0.000
141	A	144	VAL	0	-0.053	-0.020	22.055	0.012	0.012	0.000	0.000	0.000	0.000
142	A	145	PHE	0	-0.008	-0.004	25.001	0.011	0.011	0.000	0.000	0.000	0.000
143	A	146	SER	0	-0.032	-0.036	23.929	0.009	0.009	0.000	0.000	0.000	0.000
144	A	147	PHE	0	0.049	0.038	25.749	0.009	0.009	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.971	0.979	27.473	0.078	0.078	0.000	0.000	0.000	0.000
146	A	149	ARG	1	0.995	1.008	28.229	0.057	0.057	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.947	-0.975	27.976	-0.040	-0.040	0.000	0.000	0.000	0.000
148	A	151	ARG	1	0.824	0.924	31.145	0.044	0.044	0.000	0.000	0.000	0.000
149	A	152	LEU	0	0.047	-0.007	33.055	0.004	0.004	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.014	-0.025	33.075	0.003	0.003	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.922	0.992	34.229	0.031	0.031	0.000	0.000	0.000	0.000
152	A	155	GLN	0	-0.027	-0.025	36.700	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	ILE	0	0.004	0.009	38.577	0.002	0.002	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.867	-0.934	39.454	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.944	-0.981	39.084	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	159	ALA	0	-0.054	-0.025	42.972	0.001	0.001	0.000	0.000	0.000	0.000
157	A	160	LEU	0	-0.064	-0.042	43.659	0.001	0.001	0.000	0.000	0.000	0.000
158	A	161	ASP	-1	-0.960	-0.963	45.362	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.907	0.955	44.249	0.021	0.021	0.000	0.000	0.000	0.000
160	A	163	GLN	0	-0.025	-0.008	49.323	0.000	0.000	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.838	-0.907	47.833	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	165	LYS	1	0.932	0.943	48.455	0.017	0.017	0.000	0.000	0.000	0.000
163	A	166	GLU	-1	-0.903	-0.968	49.400	-0.024	-0.024	0.000	0.000	0.000	0.000
164	A	167	ALA	0	0.012	0.009	44.622	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	168	PHE	0	0.044	0.042	44.489	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	169	HIS	0	-0.022	-0.002	44.463	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.920	0.981	43.833	0.027	0.027	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.031	-0.010	39.742	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	172	THR	0	-0.025	-0.036	40.000	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	173	ALA	0	-0.066	-0.048	40.829	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	174	GLU	-1	-0.936	-0.957	38.600	-0.043	-0.043	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.050	-0.024	35.521	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.930	0.974	36.140	0.029	0.029	0.000	0.000	0.000	0.000
174	A	177	MET	0	-0.024	0.005	35.848	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.009	-0.009	31.120	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	179	GLU	-1	-0.927	-0.976	31.873	-0.051	-0.051	0.000	0.000	0.000	0.000
177	A	180	GLY	0	-0.035	-0.009	32.798	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	181	HIS	0	-0.020	-0.007	31.510	0.000	0.000	0.000	0.000	0.000	0.000
179	A	182	HIS	1	0.833	0.948	26.011	0.074	0.074	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)