FMO DATABASE

FMODB ID: YYGY2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1811196.891373
FMO2-HF: Nuclear repulsion	1740339.141574
FMO2-HF: Total energy	-70857.749799
FMO2-MP2: Total energy	-71067.747664

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.
1.523	3.437	-0.004	-0.987	-0.922	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 : 0.065 / q_NPA : 0.034

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	0.936	0.964	3.882	0.572	2.407	-0.003	-0.983	-0.849	0.004
4	B	14	GLN	0	0.001	-0.001	4.842	0.648	0.648	0.000	0.000	0.000	0.000
5	B	15	LEU	0	-0.072	-0.037	7.545	0.003	0.003	0.000	0.000	0.000	0.000
6	B	16	VAL	0	0.054	0.034	11.269	0.069	0.069	0.000	0.000	0.000	0.000
7	B	17	PHE	0	0.003	-0.007	13.654	0.001	0.001	0.000	0.000	0.000	0.000
8	B	18	LEU	0	0.012	0.029	16.991	0.027	0.027	0.000	0.000	0.000	0.000
9	B	19	LEU	0	-0.002	-0.020	19.061	-0.008	-0.008	0.000	0.000	0.000	0.000
10	B	20	PRO	0	-0.015	-0.007	22.390	0.013	0.013	0.000	0.000	0.000	0.000
11	B	21	GLU	-1	-0.901	-0.956	25.571	-0.074	-0.074	0.000	0.000	0.000	0.000
12	B	22	HIS	0	0.036	0.016	26.829	0.005	0.005	0.000	0.000	0.000	0.000
13	B	23	LEU	0	-0.090	-0.043	23.799	0.003	0.003	0.000	0.000	0.000	0.000
14	B	24	LYS	1	0.973	1.003	22.055	0.045	0.045	0.000	0.000	0.000	0.000
15	B	25	ASP	-1	-0.890	-0.941	24.596	-0.059	-0.059	0.000	0.000	0.000	0.000
16	B	26	ALA	0	0.007	-0.017	27.988	-0.006	-0.006	0.000	0.000	0.000	0.000
17	B	27	SER	0	-0.032	-0.007	29.347	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	28	LYS	1	0.898	0.954	27.697	0.097	0.097	0.000	0.000	0.000	0.000
19	B	29	LYS	1	0.890	0.950	33.302	0.058	0.058	0.000	0.000	0.000	0.000
20	B	30	LYS	1	1.031	1.021	32.648	0.054	0.054	0.000	0.000	0.000	0.000
21	B	31	LYS	1	0.901	0.946	30.212	0.073	0.073	0.000	0.000	0.000	0.000
22	B	32	LYS	1	0.979	0.995	25.455	0.065	0.065	0.000	0.000	0.000	0.000
23	B	33	SER	0	0.021	0.020	24.001	-0.004	-0.004	0.000	0.000	0.000	0.000
24	B	34	SER	0	-0.010	-0.023	24.936	0.000	0.000	0.000	0.000	0.000	0.000
25	B	35	LEU	0	0.031	0.029	20.426	0.004	0.004	0.000	0.000	0.000	0.000
26	B	36	LEU	0	0.020	0.004	22.947	-0.010	-0.010	0.000	0.000	0.000	0.000
27	B	37	PHE	0	0.004	0.008	18.659	0.002	0.002	0.000	0.000	0.000	0.000
28	B	38	VAL	0	0.028	0.012	22.477	-0.009	-0.009	0.000	0.000	0.000	0.000
29	B	39	LYS	1	0.896	0.942	21.726	0.314	0.314	0.000	0.000	0.000	0.000
30	B	40	LEU	0	-0.016	0.001	25.632	0.016	0.016	0.000	0.000	0.000	0.000
31	B	41	ALA	0	0.027	-0.002	28.605	-0.011	-0.011	0.000	0.000	0.000	0.000
32	B	42	ASN	0	-0.023	-0.011	28.226	0.012	0.012	0.000	0.000	0.000	0.000
33	B	43	PRO	0	-0.016	-0.004	31.186	0.006	0.006	0.000	0.000	0.000	0.000
34	B	44	HIS	0	-0.034	0.010	32.661	0.002	0.002	0.000	0.000	0.000	0.000
35	B	45	SER	0	0.021	-0.007	33.193	0.006	0.006	0.000	0.000	0.000	0.000
36	B	46	GLY	0	0.034	0.022	30.392	-0.010	-0.010	0.000	0.000	0.000	0.000
37	B	47	GLU	-1	-0.918	-0.955	29.188	-0.184	-0.184	0.000	0.000	0.000	0.000
38	B	48	GLY	0	-0.051	-0.038	27.602	0.004	0.004	0.000	0.000	0.000	0.000
39	B	49	ALA	0	0.003	0.006	24.797	-0.011	-0.011	0.000	0.000	0.000	0.000
40	B	50	THR	0	-0.043	-0.027	20.393	0.003	0.003	0.000	0.000	0.000	0.000
41	B	51	TYR	0	0.077	0.046	23.511	0.009	0.009	0.000	0.000	0.000	0.000
42	B	52	LEU	0	-0.017	0.005	21.761	-0.009	-0.009	0.000	0.000	0.000	0.000
43	B	53	ILE	0	0.003	-0.011	24.606	0.015	0.015	0.000	0.000	0.000	0.000
44	B	54	ASP	-1	-0.759	-0.878	26.815	-0.107	-0.107	0.000	0.000	0.000	0.000
45	B	55	MET	0	0.048	0.021	28.292	0.007	0.007	0.000	0.000	0.000	0.000
46	B	56	CYS	0	-0.162	-0.074	29.566	0.008	0.008	0.000	0.000	0.000	0.000
47	B	57	LEU	0	-0.012	-0.031	31.184	0.007	0.007	0.000	0.000	0.000	0.000
48	B	58	GLN	0	-0.092	-0.031	32.268	0.007	0.007	0.000	0.000	0.000	0.000
49	B	59	GLN	0	0.046	0.017	31.204	0.000	0.000	0.000	0.000	0.000	0.000
50	B	60	LEU	0	0.020	0.012	28.968	-0.008	-0.008	0.000	0.000	0.000	0.000
51	B	61	PHE	0	0.021	0.017	26.129	0.008	0.008	0.000	0.000	0.000	0.000
52	B	62	GLU	-1	-0.811	-0.889	26.609	-0.174	-0.174	0.000	0.000	0.000	0.000
53	B	63	ILE	0	-0.051	-0.032	19.786	-0.005	-0.005	0.000	0.000	0.000	0.000
54	B	64	LYS	1	0.930	0.990	23.134	0.180	0.180	0.000	0.000	0.000	0.000
55	B	65	VAL	0	-0.003	-0.030	17.414	-0.020	-0.020	0.000	0.000	0.000	0.000
56	B	66	PHE	0	-0.013	0.018	18.740	0.013	0.013	0.000	0.000	0.000	0.000
57	B	67	LYS	1	0.818	0.888	16.168	0.348	0.348	0.000	0.000	0.000	0.000
58	B	68	GLU	-1	-0.821	-0.915	18.995	-0.150	-0.150	0.000	0.000	0.000	0.000
59	B	69	LYS	1	0.888	0.941	19.041	0.181	0.181	0.000	0.000	0.000	0.000
60	B	70	HIS	0	0.002	-0.006	17.577	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	71	HIS	0	0.094	0.070	16.285	0.026	0.026	0.000	0.000	0.000	0.000
62	B	72	SER	0	-0.110	-0.064	11.120	-0.060	-0.060	0.000	0.000	0.000	0.000
63	B	73	TRP	0	0.009	-0.009	10.111	0.073	0.073	0.000	0.000	0.000	0.000
64	B	74	PHE	0	0.061	0.036	9.617	-0.045	-0.045	0.000	0.000	0.000	0.000
65	B	75	ILE	0	-0.023	-0.009	7.984	-0.018	-0.018	0.000	0.000	0.000	0.000
66	B	76	ASN	0	0.006	0.006	8.493	0.077	0.077	0.000	0.000	0.000	0.000
67	B	77	GLN	0	0.005	0.008	9.172	-0.093	-0.093	0.000	0.000	0.000	0.000
68	B	78	SER	0	-0.014	-0.022	4.607	0.124	0.203	-0.001	-0.004	-0.073	0.000
69	B	79	VAL	0	0.043	0.026	5.942	-0.141	-0.141	0.000	0.000	0.000	0.000
70	B	80	GLN	0	0.033	0.033	5.447	-0.834	-0.834	0.000	0.000	0.000	0.000
71	B	81	SER	0	0.016	0.004	7.205	0.221	0.221	0.000	0.000	0.000	0.000
72	B	82	GLY	0	-0.020	-0.015	9.941	-0.079	-0.079	0.000	0.000	0.000	0.000
73	B	83	GLY	0	0.094	0.038	12.242	0.080	0.080	0.000	0.000	0.000	0.000
74	B	84	LEU	0	-0.048	-0.020	13.115	0.039	0.039	0.000	0.000	0.000	0.000
75	B	85	LEU	0	0.032	0.032	14.455	-0.018	-0.018	0.000	0.000	0.000	0.000
76	B	86	HIS	0	-0.016	-0.011	13.986	0.046	0.046	0.000	0.000	0.000	0.000
77	B	87	PHE	0	0.036	0.011	18.296	0.021	0.021	0.000	0.000	0.000	0.000
78	B	88	ALA	0	-0.019	0.001	21.725	-0.008	-0.008	0.000	0.000	0.000	0.000
79	B	89	THR	0	0.039	0.009	23.647	0.012	0.012	0.000	0.000	0.000	0.000
80	B	90	PRO	0	-0.018	-0.020	27.237	-0.005	-0.005	0.000	0.000	0.000	0.000
81	B	91	MET	0	0.015	0.026	30.120	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	92	ASP	-1	-0.811	-0.901	31.932	-0.084	-0.084	0.000	0.000	0.000	0.000
83	B	93	PRO	0	0.005	-0.024	34.467	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	94	LEU	0	0.007	0.028	35.990	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	95	PHE	0	0.053	0.009	35.426	0.003	0.003	0.000	0.000	0.000	0.000
86	B	96	LEU	0	0.009	-0.002	30.672	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	97	LEU	0	-0.067	-0.037	35.256	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	98	LEU	0	0.011	0.023	38.473	0.005	0.005	0.000	0.000	0.000	0.000
89	B	99	HIS	0	0.033	0.013	34.458	0.010	0.010	0.000	0.000	0.000	0.000
90	B	100	TYR	0	0.028	0.025	39.271	0.000	0.000	0.000	0.000	0.000	0.000
91	B	101	LEU	0	-0.023	-0.016	40.914	0.004	0.004	0.000	0.000	0.000	0.000
92	B	102	LEU	0	-0.026	-0.013	40.384	0.003	0.003	0.000	0.000	0.000	0.000
93	B	103	LYS	1	0.917	0.953	38.635	0.111	0.111	0.000	0.000	0.000	0.000
94	B	104	ALA	0	0.011	0.020	44.654	0.003	0.003	0.000	0.000	0.000	0.000
95	B	105	GLY	0	0.043	0.023	47.804	0.003	0.003	0.000	0.000	0.000	0.000
96	B	106	LYS	1	0.901	0.956	49.428	0.067	0.067	0.000	0.000	0.000	0.000
97	B	123	PRO	0	0.020	-0.009	29.752	0.004	0.004	0.000	0.000	0.000	0.000
98	B	124	ASP	-1	-0.854	-0.921	27.544	-0.184	-0.184	0.000	0.000	0.000	0.000
99	B	125	CYS	0	-0.062	-0.054	30.899	0.005	0.005	0.000	0.000	0.000	0.000
100	B	126	THR	0	0.016	0.008	34.102	0.004	0.004	0.000	0.000	0.000	0.000
101	B	127	LEU	0	-0.032	-0.017	29.456	0.009	0.009	0.000	0.000	0.000	0.000
102	B	128	LEU	0	-0.014	0.005	32.225	0.003	0.003	0.000	0.000	0.000	0.000
103	B	129	LEU	0	0.024	0.017	33.508	0.003	0.003	0.000	0.000	0.000	0.000
104	B	130	ARG	1	0.931	0.966	34.539	0.096	0.096	0.000	0.000	0.000	0.000
105	B	131	PHE	0	0.031	0.001	31.887	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	132	PRO	0	0.003	0.002	37.497	0.003	0.003	0.000	0.000	0.000	0.000
107	B	133	GLU	-1	-0.848	-0.959	39.941	-0.061	-0.061	0.000	0.000	0.000	0.000
108	B	134	LEU	0	-0.010	0.023	40.526	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	135	GLU	-1	-0.805	-0.904	41.994	-0.055	-0.055	0.000	0.000	0.000	0.000
110	B	136	LYS	1	0.887	0.960	44.888	0.057	0.057	0.000	0.000	0.000	0.000
111	B	137	SER	0	-0.037	-0.004	40.969	0.002	0.002	0.000	0.000	0.000	0.000
112	B	138	LEU	0	0.039	0.002	42.755	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	139	ARG	1	0.824	0.916	45.078	0.054	0.054	0.000	0.000	0.000	0.000
114	B	140	HIS	0	0.003	0.000	45.255	0.002	0.002	0.000	0.000	0.000	0.000
115	B	141	VAL	0	0.027	0.021	43.686	0.001	0.001	0.000	0.000	0.000	0.000
116	B	142	THR	0	-0.056	-0.009	45.519	0.001	0.001	0.000	0.000	0.000	0.000
117	B	143	GLU	-1	-0.826	-0.921	48.040	-0.053	-0.053	0.000	0.000	0.000	0.000
118	B	151	LYS	1	0.996	0.983	50.607	0.049	0.049	0.000	0.000	0.000	0.000
119	B	152	TYR	0	-0.030	-0.010	50.126	-0.002	-0.002	0.000	0.000	0.000	0.000
120	B	153	TYR	0	0.046	0.028	47.335	0.000	0.000	0.000	0.000	0.000	0.000
121	B	154	LYS	1	0.878	0.931	49.891	0.056	0.056	0.000	0.000	0.000	0.000
122	B	155	TYR	0	0.048	0.014	45.668	0.001	0.001	0.000	0.000	0.000	0.000
123	B	156	SER	0	-0.022	-0.026	49.357	0.004	0.004	0.000	0.000	0.000	0.000
124	B	157	SER	0	0.078	0.035	49.690	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	158	GLU	-1	-0.776	-0.871	50.605	-0.052	-0.052	0.000	0.000	0.000	0.000
126	B	159	LYS	1	0.871	0.941	50.216	0.056	0.056	0.000	0.000	0.000	0.000
127	B	160	THR	0	-0.011	-0.020	45.095	-0.002	-0.002	0.000	0.000	0.000	0.000
128	B	161	LEU	0	0.047	0.040	46.824	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	162	LYS	1	0.835	0.913	48.878	0.050	0.050	0.000	0.000	0.000	0.000
130	B	163	TRP	0	-0.091	-0.049	40.211	0.001	0.001	0.000	0.000	0.000	0.000
131	B	164	LEU	0	0.040	-0.004	42.066	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	165	GLU	-1	-0.717	-0.825	44.574	-0.059	-0.059	0.000	0.000	0.000	0.000
133	B	166	LYS	1	0.914	0.969	45.455	0.063	0.063	0.000	0.000	0.000	0.000
134	B	167	LYS	1	0.822	0.918	38.933	0.087	0.087	0.000	0.000	0.000	0.000
135	B	168	VAL	0	0.079	0.047	42.186	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	169	ASN	0	-0.046	-0.042	43.533	0.002	0.002	0.000	0.000	0.000	0.000
137	B	170	GLN	0	-0.034	-0.019	41.125	-0.002	-0.002	0.000	0.000	0.000	0.000
138	B	171	THR	0	-0.050	-0.037	38.365	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	172	VAL	0	0.061	0.029	40.341	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	173	VAL	0	-0.038	-0.012	42.650	0.002	0.002	0.000	0.000	0.000	0.000
141	B	174	ALA	0	0.000	-0.002	37.575	0.001	0.001	0.000	0.000	0.000	0.000
142	B	175	LEU	0	-0.004	0.004	37.489	0.000	0.000	0.000	0.000	0.000	0.000
143	B	176	LYS	1	0.822	0.912	39.650	0.054	0.054	0.000	0.000	0.000	0.000
144	B	177	ALA	0	-0.047	-0.016	39.608	0.002	0.002	0.000	0.000	0.000	0.000
145	B	178	ASN	0	-0.038	-0.039	34.978	0.004	0.004	0.000	0.000	0.000	0.000
146	B	179	ASN	0	-0.026	0.001	36.548	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	180	VAL	0	-0.016	-0.005	35.242	-0.002	-0.002	0.000	0.000	0.000	0.000
148	B	181	ASN	0	-0.023	0.002	37.340	0.004	0.004	0.000	0.000	0.000	0.000
149	B	203	GLU	-1	-0.817	-0.905	48.652	-0.050	-0.050	0.000	0.000	0.000	0.000
150	B	204	ASP	-1	-0.895	-0.953	45.071	-0.058	-0.058	0.000	0.000	0.000	0.000
151	B	205	TYR	0	0.065	0.015	42.580	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	206	VAL	0	-0.061	-0.017	44.039	-0.003	-0.003	0.000	0.000	0.000	0.000
153	B	207	ARG	1	0.887	0.947	44.799	0.054	0.054	0.000	0.000	0.000	0.000
154	B	208	TYR	0	0.043	0.025	35.360	-0.003	-0.003	0.000	0.000	0.000	0.000
155	B	209	ALA	0	0.014	-0.005	39.969	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	210	HIS	0	-0.016	-0.011	40.817	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	211	GLY	0	0.048	0.021	39.525	-0.003	-0.003	0.000	0.000	0.000	0.000
158	B	212	LEU	0	-0.002	0.018	34.493	-0.005	-0.005	0.000	0.000	0.000	0.000
159	B	213	ILE	0	-0.040	-0.019	35.813	-0.006	-0.006	0.000	0.000	0.000	0.000
160	B	214	SER	0	0.039	0.006	37.528	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	215	ASP	-1	-0.908	-0.945	32.511	-0.133	-0.133	0.000	0.000	0.000	0.000
162	B	216	TYR	0	-0.148	-0.109	30.242	-0.010	-0.010	0.000	0.000	0.000	0.000
163	B	217	ILE	0	-0.067	-0.046	35.081	0.001	0.001	0.000	0.000	0.000	0.000
164	B	218	PRO	0	0.050	0.037	38.234	0.002	0.002	0.000	0.000	0.000	0.000
165	B	219	LYS	1	0.725	0.851	39.791	0.081	0.081	0.000	0.000	0.000	0.000
166	B	220	GLU	-1	-0.791	-0.914	40.787	-0.083	-0.083	0.000	0.000	0.000	0.000
167	B	221	LEU	0	-0.008	-0.004	40.506	0.003	0.003	0.000	0.000	0.000	0.000
168	B	222	SER	0	-0.064	-0.033	44.104	0.004	0.004	0.000	0.000	0.000	0.000
169	B	223	ASP	-1	-0.797	-0.884	44.507	-0.074	-0.074	0.000	0.000	0.000	0.000
170	B	224	ASP	-1	-0.860	-0.929	45.934	-0.072	-0.072	0.000	0.000	0.000	0.000
171	B	225	LEU	0	0.000	-0.004	47.198	0.003	0.003	0.000	0.000	0.000	0.000
172	B	226	SER	0	0.009	-0.009	47.554	0.003	0.003	0.000	0.000	0.000	0.000
173	B	227	LYS	1	0.848	0.953	44.197	0.076	0.076	0.000	0.000	0.000	0.000
174	B	228	PHE	0	0.004	-0.012	48.420	0.002	0.002	0.000	0.000	0.000	0.000
175	B	229	LEU	0	-0.010	-0.011	51.514	0.002	0.002	0.000	0.000	0.000	0.000
176	B	230	LYS	1	0.833	0.925	49.828	0.057	0.057	0.000	0.000	0.000	0.000
177	B	231	LEU	0	-0.041	-0.010	50.796	-0.002	-0.002	0.000	0.000	0.000	0.000

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