FMO DATABASE

FMODB ID: VRGR1

Calculation Name: 3P5J-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P5J

Chain ID: B

ChEMBL ID:

UniProt ID: Q9CWY8

Base Structure: X-ray

Registration Date: 2023-06-19

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	177
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1811901.409185
FMO2-HF: Nuclear repulsion	1741042.956118
FMO2-HF: Total energy	-70858.453067
FMO2-MP2: Total energy	-71068.480248

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(B:11:ALA)

Summations of interaction energy for fragment #1(B:11: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.
1.458	3.508	-0.007	-0.975	-1.07	0.004

Interaction energy analysis for fragmet #1(B:11:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.031

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	B	13	ARG	1	0.948	0.968	3.882	0.603	2.413	-0.005	-0.962	-0.844	0.004
4	B	14	GLN	0	-0.010	-0.007	4.352	0.504	0.663	-0.001	-0.008	-0.151	0.000
5	B	15	LEU	0	-0.049	-0.031	7.618	-0.007	-0.007	0.000	0.000	0.000	0.000
6	B	16	VAL	0	0.050	0.032	11.334	0.069	0.069	0.000	0.000	0.000	0.000
7	B	17	PHE	0	0.009	-0.006	13.709	-0.002	-0.002	0.000	0.000	0.000	0.000
8	B	18	LEU	0	0.016	0.031	17.058	0.027	0.027	0.000	0.000	0.000	0.000
9	B	19	LEU	0	-0.002	-0.016	19.500	-0.008	-0.008	0.000	0.000	0.000	0.000
10	B	20	PRO	0	-0.011	-0.001	22.388	0.013	0.013	0.000	0.000	0.000	0.000
11	B	21	GLU	-1	-0.836	-0.918	25.578	-0.062	-0.062	0.000	0.000	0.000	0.000
12	B	22	HIS	0	0.026	0.012	26.836	0.005	0.005	0.000	0.000	0.000	0.000
13	B	23	LEU	0	-0.069	-0.035	23.825	0.003	0.003	0.000	0.000	0.000	0.000
14	B	24	LYS	1	0.886	0.952	23.004	0.050	0.050	0.000	0.000	0.000	0.000
15	B	25	ASP	-1	-0.822	-0.885	24.620	-0.050	-0.050	0.000	0.000	0.000	0.000
16	B	26	ALA	0	0.006	-0.017	28.019	-0.006	-0.006	0.000	0.000	0.000	0.000
17	B	27	SER	0	-0.068	-0.051	29.391	0.000	0.000	0.000	0.000	0.000	0.000
18	B	28	LYS	1	0.825	0.906	27.326	0.091	0.091	0.000	0.000	0.000	0.000
19	B	29	LYS	1	0.876	0.947	33.238	0.055	0.055	0.000	0.000	0.000	0.000
20	B	30	LYS	1	1.033	1.019	32.802	0.051	0.051	0.000	0.000	0.000	0.000
21	B	31	LYS	1	0.889	0.937	30.522	0.069	0.069	0.000	0.000	0.000	0.000
22	B	32	LYS	1	0.975	0.994	25.670	0.061	0.061	0.000	0.000	0.000	0.000
23	B	33	SER	0	0.023	0.021	24.282	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	34	SER	0	-0.012	-0.021	24.978	0.000	0.000	0.000	0.000	0.000	0.000
25	B	35	LEU	0	0.024	0.023	20.553	0.004	0.004	0.000	0.000	0.000	0.000
26	B	36	LEU	0	0.021	0.005	23.004	-0.009	-0.009	0.000	0.000	0.000	0.000
27	B	37	PHE	0	0.004	0.004	18.795	0.002	0.002	0.000	0.000	0.000	0.000
28	B	38	VAL	0	0.016	0.009	22.521	-0.010	-0.010	0.000	0.000	0.000	0.000
29	B	39	LYS	1	0.892	0.938	21.524	0.311	0.311	0.000	0.000	0.000	0.000
30	B	40	LEU	0	-0.023	-0.003	25.669	0.016	0.016	0.000	0.000	0.000	0.000
31	B	41	ALA	0	0.031	0.003	28.662	-0.011	-0.011	0.000	0.000	0.000	0.000
32	B	42	ASN	0	-0.015	-0.006	28.588	0.014	0.014	0.000	0.000	0.000	0.000
33	B	43	PRO	0	-0.005	-0.005	31.233	0.006	0.006	0.000	0.000	0.000	0.000
34	B	44	HIS	0	-0.048	-0.004	32.711	0.002	0.002	0.000	0.000	0.000	0.000
35	B	45	SER	0	0.018	-0.006	33.224	0.006	0.006	0.000	0.000	0.000	0.000
36	B	46	GLY	0	0.031	0.019	30.422	-0.010	-0.010	0.000	0.000	0.000	0.000
37	B	47	GLU	-1	-0.913	-0.957	29.142	-0.180	-0.180	0.000	0.000	0.000	0.000
38	B	48	GLY	0	-0.058	-0.039	27.650	0.004	0.004	0.000	0.000	0.000	0.000
39	B	49	ALA	0	0.003	0.008	24.843	-0.010	-0.010	0.000	0.000	0.000	0.000
40	B	50	THR	0	-0.040	-0.023	20.435	0.000	0.000	0.000	0.000	0.000	0.000
41	B	51	TYR	0	0.080	0.047	23.575	0.010	0.010	0.000	0.000	0.000	0.000
42	B	52	LEU	0	-0.024	0.006	21.731	-0.008	-0.008	0.000	0.000	0.000	0.000
43	B	53	ILE	0	0.008	-0.010	24.636	0.015	0.015	0.000	0.000	0.000	0.000
44	B	54	ASP	-1	-0.780	-0.885	26.860	-0.104	-0.104	0.000	0.000	0.000	0.000
45	B	55	MET	0	0.039	0.016	28.243	0.006	0.006	0.000	0.000	0.000	0.000
46	B	56	CYS	0	-0.126	-0.050	29.521	0.006	0.006	0.000	0.000	0.000	0.000
47	B	57	LEU	0	0.017	-0.008	31.219	0.006	0.006	0.000	0.000	0.000	0.000
48	B	58	GLN	0	-0.085	-0.027	32.314	0.006	0.006	0.000	0.000	0.000	0.000
49	B	59	GLN	0	0.059	0.024	31.059	0.001	0.001	0.000	0.000	0.000	0.000
50	B	60	LEU	0	0.016	0.016	29.053	-0.007	-0.007	0.000	0.000	0.000	0.000
51	B	61	PHE	0	0.031	0.011	26.113	0.008	0.008	0.000	0.000	0.000	0.000
52	B	62	GLU	-1	-0.787	-0.865	26.666	-0.171	-0.171	0.000	0.000	0.000	0.000
53	B	63	ILE	0	-0.055	-0.035	19.983	-0.005	-0.005	0.000	0.000	0.000	0.000
54	B	64	LYS	1	0.893	0.961	23.186	0.159	0.159	0.000	0.000	0.000	0.000
55	B	65	VAL	0	-0.020	-0.035	17.639	-0.019	-0.019	0.000	0.000	0.000	0.000
56	B	66	PHE	0	0.007	0.027	18.825	0.013	0.013	0.000	0.000	0.000	0.000
57	B	67	LYS	1	0.809	0.868	16.134	0.333	0.333	0.000	0.000	0.000	0.000
58	B	68	GLU	-1	-0.798	-0.886	18.967	-0.140	-0.140	0.000	0.000	0.000	0.000
59	B	69	LYS	1	0.896	0.948	19.007	0.171	0.171	0.000	0.000	0.000	0.000
60	B	70	HIS	0	-0.005	-0.006	17.606	-0.005	-0.005	0.000	0.000	0.000	0.000
61	B	71	HIS	0	0.072	0.043	16.267	0.025	0.025	0.000	0.000	0.000	0.000
62	B	72	SER	0	-0.121	-0.064	11.099	-0.056	-0.056	0.000	0.000	0.000	0.000
63	B	73	TRP	0	0.005	-0.017	10.108	0.073	0.073	0.000	0.000	0.000	0.000
64	B	74	PHE	0	0.062	0.035	9.584	-0.033	-0.033	0.000	0.000	0.000	0.000
65	B	75	ILE	0	-0.021	-0.006	7.978	-0.025	-0.025	0.000	0.000	0.000	0.000
66	B	76	ASN	0	0.000	-0.003	8.510	0.082	0.082	0.000	0.000	0.000	0.000
67	B	77	GLN	0	0.014	0.014	9.174	-0.093	-0.093	0.000	0.000	0.000	0.000
68	B	78	SER	0	-0.012	-0.013	4.543	0.131	0.212	-0.001	-0.005	-0.075	0.000
69	B	79	VAL	0	0.050	0.028	5.891	-0.154	-0.154	0.000	0.000	0.000	0.000
70	B	80	GLN	0	-0.005	0.008	5.386	-0.730	-0.730	0.000	0.000	0.000	0.000
71	B	81	SER	0	0.028	0.016	7.175	0.204	0.204	0.000	0.000	0.000	0.000
72	B	82	GLY	0	-0.015	-0.007	9.904	-0.081	-0.081	0.000	0.000	0.000	0.000
73	B	83	GLY	0	0.104	0.046	12.223	0.077	0.077	0.000	0.000	0.000	0.000
74	B	84	LEU	0	-0.051	-0.015	13.137	0.036	0.036	0.000	0.000	0.000	0.000
75	B	85	LEU	0	0.029	0.027	14.478	-0.014	-0.014	0.000	0.000	0.000	0.000
76	B	86	HIS	0	-0.014	-0.013	14.206	0.035	0.035	0.000	0.000	0.000	0.000
77	B	87	PHE	0	0.038	0.010	18.344	0.023	0.023	0.000	0.000	0.000	0.000
78	B	88	ALA	0	-0.017	0.001	21.781	-0.008	-0.008	0.000	0.000	0.000	0.000
79	B	89	THR	0	0.046	0.016	23.718	0.012	0.012	0.000	0.000	0.000	0.000
80	B	90	PRO	0	-0.033	-0.026	27.303	-0.005	-0.005	0.000	0.000	0.000	0.000
81	B	91	MET	0	0.005	0.017	30.193	0.000	0.000	0.000	0.000	0.000	0.000
82	B	92	ASP	-1	-0.781	-0.885	32.002	-0.082	-0.082	0.000	0.000	0.000	0.000
83	B	93	PRO	0	0.000	-0.027	34.689	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	94	LEU	0	0.002	0.023	36.043	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	95	PHE	0	0.057	0.015	35.524	0.002	0.002	0.000	0.000	0.000	0.000
86	B	96	LEU	0	0.009	-0.002	30.669	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	97	LEU	0	-0.065	-0.036	35.321	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	98	LEU	0	0.002	0.016	38.543	0.005	0.005	0.000	0.000	0.000	0.000
89	B	99	HIS	0	0.035	0.013	35.146	0.007	0.007	0.000	0.000	0.000	0.000
90	B	100	TYR	0	0.017	0.021	39.329	0.000	0.000	0.000	0.000	0.000	0.000
91	B	101	LEU	0	-0.018	-0.009	40.979	0.004	0.004	0.000	0.000	0.000	0.000
92	B	102	LEU	0	-0.015	-0.014	40.647	0.003	0.003	0.000	0.000	0.000	0.000
93	B	103	LYS	1	0.906	0.950	38.604	0.109	0.109	0.000	0.000	0.000	0.000
94	B	104	ALA	0	0.006	0.019	44.704	0.003	0.003	0.000	0.000	0.000	0.000
95	B	105	GLY	0	0.047	0.024	47.867	0.003	0.003	0.000	0.000	0.000	0.000
96	B	106	LYS	1	0.901	0.955	49.479	0.066	0.066	0.000	0.000	0.000	0.000
97	B	123	PRO	0	0.006	-0.018	29.752	0.004	0.004	0.000	0.000	0.000	0.000
98	B	124	ASP	-1	-0.815	-0.902	27.279	-0.182	-0.182	0.000	0.000	0.000	0.000
99	B	125	CYS	0	-0.071	-0.056	30.952	0.006	0.006	0.000	0.000	0.000	0.000
100	B	126	THR	0	0.022	0.011	34.147	0.004	0.004	0.000	0.000	0.000	0.000
101	B	127	LEU	0	-0.010	-0.008	29.453	0.008	0.008	0.000	0.000	0.000	0.000
102	B	128	LEU	0	-0.012	0.004	32.125	0.003	0.003	0.000	0.000	0.000	0.000
103	B	129	LEU	0	0.024	0.013	33.551	0.003	0.003	0.000	0.000	0.000	0.000
104	B	130	ARG	1	0.901	0.946	34.537	0.095	0.095	0.000	0.000	0.000	0.000
105	B	131	PHE	0	0.030	0.013	31.924	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	132	PRO	0	0.018	0.005	37.566	0.003	0.003	0.000	0.000	0.000	0.000
107	B	133	GLU	-1	-0.821	-0.917	39.977	-0.057	-0.057	0.000	0.000	0.000	0.000
108	B	134	LEU	0	0.017	0.038	40.535	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	135	GLU	-1	-0.814	-0.902	42.028	-0.053	-0.053	0.000	0.000	0.000	0.000
110	B	136	LYS	1	0.854	0.909	45.049	0.054	0.054	0.000	0.000	0.000	0.000
111	B	137	SER	0	-0.031	-0.002	40.966	0.002	0.002	0.000	0.000	0.000	0.000
112	B	138	LEU	0	0.032	0.000	42.456	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	139	ARG	1	0.817	0.910	45.104	0.051	0.051	0.000	0.000	0.000	0.000
114	B	140	HIS	0	0.006	-0.004	45.338	0.002	0.002	0.000	0.000	0.000	0.000
115	B	141	VAL	0	0.014	0.021	43.583	0.001	0.001	0.000	0.000	0.000	0.000
116	B	142	THR	0	-0.041	-0.016	45.513	0.001	0.001	0.000	0.000	0.000	0.000
117	B	143	GLU	-1	-0.795	-0.885	48.108	-0.051	-0.051	0.000	0.000	0.000	0.000
118	B	151	LYS	1	1.016	1.012	50.177	0.049	0.049	0.000	0.000	0.000	0.000
119	B	152	TYR	0	-0.044	-0.034	50.173	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	153	TYR	0	0.042	0.024	46.973	0.000	0.000	0.000	0.000	0.000	0.000
121	B	154	LYS	1	0.879	0.927	49.928	0.054	0.054	0.000	0.000	0.000	0.000
122	B	155	TYR	0	0.033	0.004	45.774	0.001	0.001	0.000	0.000	0.000	0.000
123	B	156	SER	0	-0.028	-0.016	49.421	0.004	0.004	0.000	0.000	0.000	0.000
124	B	157	SER	0	0.087	0.034	49.748	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	158	GLU	-1	-0.776	-0.875	50.657	-0.050	-0.050	0.000	0.000	0.000	0.000
126	B	159	LYS	1	0.841	0.912	50.510	0.054	0.054	0.000	0.000	0.000	0.000
127	B	160	THR	0	0.000	-0.005	45.182	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	161	LEU	0	0.029	0.034	46.876	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	162	LYS	1	0.834	0.904	48.926	0.048	0.048	0.000	0.000	0.000	0.000
130	B	163	TRP	0	-0.079	-0.039	40.045	0.001	0.001	0.000	0.000	0.000	0.000
131	B	164	LEU	0	0.049	0.000	41.977	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	165	GLU	-1	-0.713	-0.831	44.620	-0.056	-0.056	0.000	0.000	0.000	0.000
133	B	166	LYS	1	0.902	0.966	45.584	0.060	0.060	0.000	0.000	0.000	0.000
134	B	167	LYS	1	0.844	0.928	38.975	0.082	0.082	0.000	0.000	0.000	0.000
135	B	168	VAL	0	0.059	0.049	42.232	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	169	ASN	0	-0.051	-0.040	43.571	0.002	0.002	0.000	0.000	0.000	0.000
137	B	170	GLN	0	-0.029	-0.017	41.221	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	171	THR	0	-0.035	-0.042	38.233	0.000	0.000	0.000	0.000	0.000	0.000
139	B	172	VAL	0	0.047	0.023	40.377	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	173	VAL	0	-0.038	-0.013	42.783	0.002	0.002	0.000	0.000	0.000	0.000
141	B	174	ALA	0	-0.011	-0.006	37.632	0.001	0.001	0.000	0.000	0.000	0.000
142	B	175	LEU	0	0.000	0.007	37.465	0.000	0.000	0.000	0.000	0.000	0.000
143	B	176	LYS	1	0.802	0.891	39.680	0.051	0.051	0.000	0.000	0.000	0.000
144	B	177	ALA	0	-0.040	-0.007	39.669	0.002	0.002	0.000	0.000	0.000	0.000
145	B	178	ASN	0	-0.040	-0.039	35.227	0.004	0.004	0.000	0.000	0.000	0.000
146	B	179	ASN	0	-0.024	0.000	36.571	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	180	VAL	0	-0.011	-0.002	35.188	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	181	ASN	0	-0.028	0.000	37.344	0.004	0.004	0.000	0.000	0.000	0.000
149	B	203	GLU	-1	-0.812	-0.896	48.683	-0.047	-0.047	0.000	0.000	0.000	0.000
150	B	204	ASP	-1	-0.890	-0.955	45.108	-0.054	-0.054	0.000	0.000	0.000	0.000
151	B	205	TYR	0	0.073	0.023	42.270	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	206	VAL	0	-0.057	-0.018	44.061	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	207	ARG	1	0.867	0.937	44.876	0.051	0.051	0.000	0.000	0.000	0.000
154	B	208	TYR	0	0.049	0.027	35.685	-0.004	-0.004	0.000	0.000	0.000	0.000
155	B	209	ALA	0	0.015	-0.010	39.990	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	210	HIS	0	-0.050	-0.024	40.849	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	211	GLY	0	0.040	0.013	39.543	-0.003	-0.003	0.000	0.000	0.000	0.000
158	B	212	LEU	0	-0.001	0.008	34.739	-0.005	-0.005	0.000	0.000	0.000	0.000
159	B	213	ILE	0	-0.042	-0.022	35.847	-0.006	-0.006	0.000	0.000	0.000	0.000
160	B	214	SER	0	0.055	0.029	37.366	-0.003	-0.003	0.000	0.000	0.000	0.000
161	B	215	ASP	-1	-0.907	-0.936	32.567	-0.129	-0.129	0.000	0.000	0.000	0.000
162	B	216	TYR	0	-0.151	-0.106	30.407	-0.010	-0.010	0.000	0.000	0.000	0.000
163	B	217	ILE	0	-0.070	-0.040	35.124	0.001	0.001	0.000	0.000	0.000	0.000
164	B	218	PRO	0	0.062	0.040	38.276	0.002	0.002	0.000	0.000	0.000	0.000
165	B	219	LYS	1	0.740	0.859	39.826	0.077	0.077	0.000	0.000	0.000	0.000
166	B	220	GLU	-1	-0.749	-0.893	40.898	-0.079	-0.079	0.000	0.000	0.000	0.000
167	B	221	LEU	0	-0.017	0.000	40.461	0.002	0.002	0.000	0.000	0.000	0.000
168	B	222	SER	0	-0.059	-0.032	44.128	0.004	0.004	0.000	0.000	0.000	0.000
169	B	223	ASP	-1	-0.790	-0.882	44.930	-0.069	-0.069	0.000	0.000	0.000	0.000
170	B	224	ASP	-1	-0.848	-0.913	45.935	-0.070	-0.070	0.000	0.000	0.000	0.000
171	B	225	LEU	0	-0.020	-0.008	47.221	0.003	0.003	0.000	0.000	0.000	0.000
172	B	226	SER	0	0.000	-0.028	47.673	0.003	0.003	0.000	0.000	0.000	0.000
173	B	227	LYS	1	0.829	0.934	43.733	0.075	0.075	0.000	0.000	0.000	0.000
174	B	228	PHE	0	0.016	-0.006	48.444	0.002	0.002	0.000	0.000	0.000	0.000
175	B	229	LEU	0	-0.014	-0.013	51.536	0.002	0.002	0.000	0.000	0.000	0.000
176	B	230	LYS	1	0.828	0.917	49.671	0.054	0.054	0.000	0.000	0.000	0.000
177	B	231	LEU	0	-0.029	0.002	50.834	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:11:ALA)