FMO DATABASE

FMODB ID: VQLG1

Calculation Name: 4ANN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ANN

Chain ID: A

ChEMBL ID:

UniProt ID: Q2G185

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	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	176
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1924139.143676
FMO2-HF: Nuclear repulsion	1853005.202807
FMO2-HF: Total energy	-71133.940869
FMO2-MP2: Total energy	-71345.037283

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:30:LEU)

Summations of interaction energy for fragment #1(A:30:LEU)

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.
-7.875	-1.456	2.975	-3.628	-5.765	-0.018

Interaction energy analysis for fragmet #1(A:30:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.050

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	32	MET	0	-0.075	-0.013	2.773	-2.082	1.045	0.001	-1.489	-1.640	-0.002
4	A	33	ARG	1	0.876	0.922	3.889	-0.664	-0.420	0.000	-0.128	-0.116	-0.001
5	A	34	GLU	-1	-0.825	-0.891	6.600	0.217	0.217	0.000	0.000	0.000	0.000
6	A	35	ILE	0	-0.041	-0.011	9.639	-0.027	-0.027	0.000	0.000	0.000	0.000
7	A	36	PRO	0	0.042	0.015	12.925	0.045	0.045	0.000	0.000	0.000	0.000
8	A	37	LYS	1	0.839	0.925	15.846	0.058	0.058	0.000	0.000	0.000	0.000
9	A	38	SER	0	-0.055	-0.015	18.981	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	39	SER	0	-0.072	-0.049	17.146	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	40	ILE	0	0.000	0.009	17.074	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	41	LYS	1	0.909	0.952	20.829	0.118	0.118	0.000	0.000	0.000	0.000
13	A	42	PRO	0	0.066	0.014	24.254	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	43	GLU	-1	-0.857	-0.926	25.915	-0.096	-0.096	0.000	0.000	0.000	0.000
15	A	44	HIS	0	-0.011	-0.022	22.848	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	45	PHE	0	0.050	0.022	21.752	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	46	HIS	0	-0.068	-0.014	21.893	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	47	LEU	0	-0.004	-0.018	22.157	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	48	MET	0	0.006	0.017	17.590	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	49	TYR	0	0.054	0.031	17.717	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	50	LEU	0	-0.024	-0.008	19.099	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	51	LEU	0	-0.047	-0.030	13.570	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	52	GLU	-1	-0.849	-0.912	14.230	-0.298	-0.298	0.000	0.000	0.000	0.000
24	A	53	GLN	0	-0.083	-0.022	16.170	0.042	0.042	0.000	0.000	0.000	0.000
25	A	54	HIS	0	-0.034	-0.025	17.222	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	55	SER	0	-0.004	-0.018	16.599	0.036	0.036	0.000	0.000	0.000	0.000
27	A	56	PRO	0	-0.006	0.000	16.960	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	57	TYR	0	-0.004	-0.010	16.429	0.009	0.009	0.000	0.000	0.000	0.000
29	A	58	PHE	0	-0.047	-0.029	11.680	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	59	ILE	0	0.007	0.021	7.988	0.068	0.068	0.000	0.000	0.000	0.000
31	A	60	ASP	-1	-0.871	-0.911	11.139	-0.372	-0.372	0.000	0.000	0.000	0.000
32	A	61	ALA	0	0.027	0.007	11.258	-0.132	-0.132	0.000	0.000	0.000	0.000
33	A	62	GLU	-1	-0.880	-0.929	12.099	-0.282	-0.282	0.000	0.000	0.000	0.000
34	A	63	LEU	0	-0.049	-0.028	12.465	-0.048	-0.048	0.000	0.000	0.000	0.000
35	A	64	THR	0	-0.053	-0.026	13.024	0.076	0.076	0.000	0.000	0.000	0.000
36	A	65	GLU	-1	-0.865	-0.940	15.075	-0.119	-0.119	0.000	0.000	0.000	0.000
37	A	66	LEU	0	-0.015	0.008	13.538	0.031	0.031	0.000	0.000	0.000	0.000
38	A	67	ARG	1	0.841	0.902	17.612	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	68	ASP	-1	-0.834	-0.926	18.479	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	69	SER	0	-0.050	-0.042	13.624	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	70	PHE	0	0.033	0.021	14.574	0.025	0.025	0.000	0.000	0.000	0.000
42	A	71	GLN	0	-0.038	-0.045	10.056	0.019	0.019	0.000	0.000	0.000	0.000
43	A	72	ILE	0	-0.026	-0.010	8.564	0.058	0.058	0.000	0.000	0.000	0.000
44	A	73	HIS	0	-0.004	-0.003	7.779	-0.049	-0.049	0.000	0.000	0.000	0.000
45	A	74	TYR	0	0.006	0.002	4.964	0.227	0.227	0.000	0.000	0.000	0.000
46	A	75	ASP	-1	-0.826	-0.898	8.616	-0.215	-0.215	0.000	0.000	0.000	0.000
47	A	76	ILE	0	-0.051	-0.024	4.949	-0.075	-0.075	0.000	0.000	0.000	0.000
48	A	77	ASN	0	-0.007	-0.012	9.073	0.135	0.135	0.000	0.000	0.000	0.000
49	A	78	ASP	-1	-0.854	-0.949	11.911	-0.158	-0.158	0.000	0.000	0.000	0.000
50	A	79	ASN	0	-0.191	-0.101	13.796	0.060	0.060	0.000	0.000	0.000	0.000
51	A	80	HIS	0	0.015	0.019	11.070	0.024	0.024	0.000	0.000	0.000	0.000
52	A	81	THR	0	-0.053	-0.024	10.984	0.008	0.008	0.000	0.000	0.000	0.000
53	A	82	PRO	0	0.051	0.022	6.735	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	83	PHE	0	0.036	0.009	8.672	0.118	0.118	0.000	0.000	0.000	0.000
55	A	84	ASP	-1	-0.785	-0.895	8.279	-0.079	-0.079	0.000	0.000	0.000	0.000
56	A	85	ASN	0	-0.040	-0.019	10.296	0.038	0.038	0.000	0.000	0.000	0.000
57	A	86	ILE	0	-0.004	-0.002	12.551	0.031	0.031	0.000	0.000	0.000	0.000
58	A	87	LYS	1	0.835	0.922	11.476	0.117	0.117	0.000	0.000	0.000	0.000
59	A	88	SER	0	-0.034	-0.008	16.142	0.008	0.008	0.000	0.000	0.000	0.000
60	A	89	PHE	0	-0.023	0.001	16.470	0.009	0.009	0.000	0.000	0.000	0.000
61	A	90	THR	0	-0.001	-0.020	20.142	0.005	0.005	0.000	0.000	0.000	0.000
62	A	91	LYS	1	0.913	0.954	22.743	0.059	0.059	0.000	0.000	0.000	0.000
63	A	92	ASN	0	0.038	0.006	23.985	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	93	GLU	-1	-0.749	-0.836	21.516	-0.121	-0.121	0.000	0.000	0.000	0.000
65	A	94	LYS	1	0.787	0.891	18.476	0.075	0.075	0.000	0.000	0.000	0.000
66	A	95	LEU	0	-0.002	-0.006	19.865	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	96	ARG	1	0.806	0.883	22.100	0.130	0.130	0.000	0.000	0.000	0.000
68	A	97	TYR	0	0.012	0.009	15.820	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	98	LEU	0	-0.013	-0.014	16.656	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	99	LEU	0	-0.005	0.007	18.930	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	100	ASN	0	-0.040	-0.026	19.563	0.008	0.008	0.000	0.000	0.000	0.000
72	A	101	ILE	0	-0.012	0.002	15.032	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	102	LYS	1	0.936	0.976	17.777	0.120	0.120	0.000	0.000	0.000	0.000
74	A	103	ASN	0	0.003	-0.001	19.463	0.019	0.019	0.000	0.000	0.000	0.000
75	A	104	LEU	0	0.017	0.007	13.629	0.001	0.001	0.000	0.000	0.000	0.000
76	A	105	GLU	-1	-0.910	-0.959	17.963	-0.192	-0.192	0.000	0.000	0.000	0.000
77	A	106	GLU	-1	-0.846	-0.910	20.658	-0.172	-0.172	0.000	0.000	0.000	0.000
78	A	107	VAL	0	-0.026	-0.015	16.467	0.010	0.010	0.000	0.000	0.000	0.000
79	A	108	ASN	0	-0.006	0.009	19.790	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	109	ARG	1	0.790	0.898	21.766	0.205	0.205	0.000	0.000	0.000	0.000
81	A	110	THR	0	-0.103	-0.061	20.625	0.005	0.005	0.000	0.000	0.000	0.000
82	A	111	ARG	1	0.966	0.978	21.579	0.194	0.194	0.000	0.000	0.000	0.000
83	A	112	TYR	0	-0.073	-0.049	16.563	0.014	0.014	0.000	0.000	0.000	0.000
84	A	113	THR	0	-0.034	-0.019	15.388	0.010	0.010	0.000	0.000	0.000	0.000
85	A	114	PHE	0	0.052	0.019	12.308	-0.049	-0.049	0.000	0.000	0.000	0.000
86	A	115	VAL	0	0.013	0.012	8.815	0.073	0.073	0.000	0.000	0.000	0.000
87	A	116	LEU	0	0.007	0.021	10.102	-0.067	-0.067	0.000	0.000	0.000	0.000
88	A	117	ALA	0	0.061	0.000	7.360	0.079	0.079	0.000	0.000	0.000	0.000
89	A	118	PRO	0	0.028	0.011	7.153	-0.104	-0.104	0.000	0.000	0.000	0.000
90	A	119	ASP	-1	-0.867	-0.939	2.343	-3.920	-2.025	1.878	-1.447	-2.325	-0.017
91	A	120	GLU	-1	-0.798	-0.866	3.921	-2.427	-2.071	0.003	-0.107	-0.252	0.000
92	A	121	LEU	0	-0.055	-0.004	6.379	0.111	0.111	0.000	0.000	0.000	0.000
93	A	122	PHE	0	0.025	0.008	4.865	0.056	0.056	0.000	0.000	0.000	0.000
94	A	123	PHE	0	-0.003	-0.012	10.306	0.051	0.051	0.000	0.000	0.000	0.000
95	A	124	THR	0	0.075	0.047	13.928	0.000	0.000	0.000	0.000	0.000	0.000
96	A	125	ARG	1	0.935	0.963	16.584	0.181	0.181	0.000	0.000	0.000	0.000
97	A	126	ASP	-1	-0.907	-0.948	19.092	-0.157	-0.157	0.000	0.000	0.000	0.000
98	A	127	GLY	0	-0.014	-0.005	17.870	0.015	0.015	0.000	0.000	0.000	0.000
99	A	128	LEU	0	-0.022	0.000	18.472	0.003	0.003	0.000	0.000	0.000	0.000
100	A	129	PRO	0	-0.039	0.002	14.687	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	130	ILE	0	-0.017	-0.003	11.441	0.026	0.026	0.000	0.000	0.000	0.000
102	A	131	ALA	0	0.018	0.008	10.253	-0.066	-0.066	0.000	0.000	0.000	0.000
103	A	132	LYS	1	0.843	0.919	2.267	1.397	2.194	1.093	-0.457	-1.432	0.002
104	A	133	THR	0	-0.076	-0.063	6.024	0.013	0.013	0.000	0.000	0.000	0.000
105	A	134	ARG	1	0.834	0.897	8.597	0.699	0.699	0.000	0.000	0.000	0.000
106	A	135	GLY	0	0.003	0.020	12.334	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	136	LEU	0	-0.067	-0.042	14.705	0.020	0.020	0.000	0.000	0.000	0.000
108	A	137	GLN	0	0.073	0.028	18.418	0.019	0.019	0.000	0.000	0.000	0.000
109	A	138	ASN	0	-0.107	-0.065	21.080	0.011	0.011	0.000	0.000	0.000	0.000
110	A	139	VAL	0	-0.070	-0.041	19.607	0.019	0.019	0.000	0.000	0.000	0.000
111	A	140	VAL	0	0.031	0.023	14.938	0.010	0.010	0.000	0.000	0.000	0.000
112	A	141	ASP	-1	-0.839	-0.894	13.947	-0.272	-0.272	0.000	0.000	0.000	0.000
113	A	142	PRO	0	-0.014	-0.026	11.176	-0.040	-0.040	0.000	0.000	0.000	0.000
114	A	143	LEU	0	0.027	0.036	13.663	0.014	0.014	0.000	0.000	0.000	0.000
115	A	144	PRO	0	-0.001	0.016	15.867	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	145	VAL	0	0.028	0.008	15.217	0.020	0.020	0.000	0.000	0.000	0.000
117	A	146	SER	0	-0.009	-0.013	18.261	0.004	0.004	0.000	0.000	0.000	0.000
118	A	147	GLU	-1	-0.874	-0.934	20.346	-0.138	-0.138	0.000	0.000	0.000	0.000
119	A	148	ALA	0	-0.010	-0.014	21.857	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	149	GLU	-1	-0.790	-0.886	15.657	-0.207	-0.207	0.000	0.000	0.000	0.000
121	A	150	PHE	0	0.018	0.006	16.358	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	151	LEU	0	-0.003	0.004	17.939	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	152	THR	0	0.007	-0.001	17.906	0.008	0.008	0.000	0.000	0.000	0.000
124	A	153	ARG	1	0.844	0.913	10.727	0.296	0.296	0.000	0.000	0.000	0.000
125	A	154	TYR	0	-0.029	-0.037	15.289	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	155	LYS	1	0.799	0.882	17.263	0.115	0.115	0.000	0.000	0.000	0.000
127	A	156	ALA	0	0.029	0.026	15.150	0.011	0.011	0.000	0.000	0.000	0.000
128	A	157	LEU	0	0.027	0.015	11.190	0.014	0.014	0.000	0.000	0.000	0.000
129	A	158	VAL	0	0.007	0.004	15.068	0.014	0.014	0.000	0.000	0.000	0.000
130	A	159	ILE	0	-0.028	-0.018	18.440	0.015	0.015	0.000	0.000	0.000	0.000
131	A	160	CYS	0	-0.048	-0.023	13.742	0.015	0.015	0.000	0.000	0.000	0.000
132	A	161	ALA	0	0.007	0.009	15.735	0.013	0.013	0.000	0.000	0.000	0.000
133	A	162	PHE	0	-0.030	-0.024	16.537	0.015	0.015	0.000	0.000	0.000	0.000
134	A	163	ASN	0	-0.030	-0.009	18.320	0.023	0.023	0.000	0.000	0.000	0.000
135	A	164	GLU	-1	-0.911	-0.956	15.676	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	165	LYS	1	0.878	0.936	15.380	0.020	0.020	0.000	0.000	0.000	0.000
137	A	166	GLN	0	-0.075	-0.030	16.795	0.015	0.015	0.000	0.000	0.000	0.000
138	A	167	SER	0	0.021	0.012	13.505	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	168	PHE	0	0.059	0.005	10.169	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	169	ASP	-1	-0.844	-0.923	9.693	-0.158	-0.158	0.000	0.000	0.000	0.000
141	A	170	ALA	0	-0.019	-0.012	12.583	0.006	0.006	0.000	0.000	0.000	0.000
142	A	171	LEU	0	-0.081	-0.044	15.831	0.001	0.001	0.000	0.000	0.000	0.000
143	A	172	VAL	0	-0.032	-0.026	13.509	0.001	0.001	0.000	0.000	0.000	0.000
144	A	173	GLU	-1	-0.972	-0.971	13.762	-0.079	-0.079	0.000	0.000	0.000	0.000
145	A	174	GLY	0	-0.015	0.013	17.482	0.013	0.013	0.000	0.000	0.000	0.000
146	A	175	ASN	0	-0.057	-0.034	20.719	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	176	LEU	0	0.070	0.024	20.224	0.006	0.006	0.000	0.000	0.000	0.000
148	A	177	GLU	-1	-0.890	-0.958	23.383	-0.063	-0.063	0.000	0.000	0.000	0.000
149	A	178	LEU	0	-0.115	-0.045	26.454	0.006	0.006	0.000	0.000	0.000	0.000
150	A	179	HIS	0	-0.047	-0.021	22.232	0.007	0.007	0.000	0.000	0.000	0.000
151	A	180	LYS	1	0.870	0.936	25.325	0.030	0.030	0.000	0.000	0.000	0.000
152	A	181	GLY	0	0.072	0.025	25.484	0.001	0.001	0.000	0.000	0.000	0.000
153	A	182	THR	0	-0.068	-0.024	25.282	0.003	0.003	0.000	0.000	0.000	0.000
154	A	183	PRO	0	0.052	0.005	27.735	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	184	PHE	0	0.009	0.005	22.236	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	185	GLU	-1	-0.730	-0.859	22.248	-0.059	-0.059	0.000	0.000	0.000	0.000
157	A	186	THR	0	0.008	0.000	24.994	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	187	LYS	1	0.857	0.919	27.787	0.054	0.054	0.000	0.000	0.000	0.000
159	A	188	VAL	0	-0.008	0.011	21.699	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	189	ILE	0	-0.014	-0.018	22.949	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	190	GLU	-1	-0.811	-0.884	24.908	-0.060	-0.060	0.000	0.000	0.000	0.000
162	A	191	ALA	0	-0.049	0.004	25.856	0.001	0.001	0.000	0.000	0.000	0.000
163	A	192	ALA	0	0.006	-0.004	26.863	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	193	THR	0	0.038	0.008	27.079	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	194	LEU	0	0.079	0.045	21.901	0.002	0.002	0.000	0.000	0.000	0.000
166	A	195	ASP	-1	-0.865	-0.933	25.212	-0.118	-0.118	0.000	0.000	0.000	0.000
167	A	196	LEU	0	-0.051	-0.023	28.229	0.004	0.004	0.000	0.000	0.000	0.000
168	A	197	LEU	0	-0.017	-0.003	21.296	0.005	0.005	0.000	0.000	0.000	0.000
169	A	198	THR	0	0.010	-0.009	25.483	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	199	ALA	0	0.029	0.025	26.333	0.003	0.003	0.000	0.000	0.000	0.000
171	A	200	PHE	0	0.020	0.015	25.880	0.005	0.005	0.000	0.000	0.000	0.000
172	A	201	LEU	0	-0.011	-0.016	21.958	0.004	0.004	0.000	0.000	0.000	0.000
173	A	202	ASP	-1	-0.887	-0.962	26.143	-0.102	-0.102	0.000	0.000	0.000	0.000
174	A	203	GLU	-1	-0.961	-0.972	28.793	-0.064	-0.064	0.000	0.000	0.000	0.000
175	A	204	GLN	0	-0.106	-0.045	26.544	0.009	0.009	0.000	0.000	0.000	0.000
176	A	205	TYR	0	-0.086	-0.024	25.966	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:LEU)