FMO DATABASE

FMODB ID: G68L1

Calculation Name: 4X2H-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4X2H

Chain ID: B

ChEMBL ID:

UniProt ID: G0SET4

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	175
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1858101.561586
FMO2-HF: Nuclear repulsion	1787850.630362
FMO2-HF: Total energy	-70250.931224
FMO2-MP2: Total energy	-70456.148527

3D Structure Molmil

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:2:LEU)

Summations of interaction energy for fragment #1(B:2: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.
-14.627	-9.772	1.549	-1.653	-4.75	0.008

Interaction energy analysis for fragmet #1(B:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.008

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	4	ARG	1	0.987	0.976	3.181	-8.618	-6.077	0.130	-0.803	-1.867	0.007
4	B	5	ARG	1	0.946	0.977	3.128	-3.644	-2.624	0.080	-0.282	-0.818	0.001
5	B	6	TYR	0	0.035	0.023	2.413	-1.735	-0.441	1.339	-0.568	-2.065	0.000
6	B	7	ALA	0	-0.005	0.008	6.642	-0.149	-0.149	0.000	0.000	0.000	0.000
7	B	8	ALA	0	0.024	0.007	8.046	-0.191	-0.191	0.000	0.000	0.000	0.000
8	B	9	LYS	1	0.919	0.952	8.708	-0.386	-0.386	0.000	0.000	0.000	0.000
9	B	10	SER	0	-0.038	-0.012	10.471	-0.107	-0.107	0.000	0.000	0.000	0.000
10	B	11	PHE	0	-0.021	-0.021	12.323	-0.067	-0.067	0.000	0.000	0.000	0.000
11	B	12	VAL	0	0.053	0.026	13.417	-0.066	-0.066	0.000	0.000	0.000	0.000
12	B	13	GLU	-1	-0.863	-0.909	14.589	0.103	0.103	0.000	0.000	0.000	0.000
13	B	14	TRP	0	-0.047	-0.015	16.428	-0.028	-0.028	0.000	0.000	0.000	0.000
14	B	15	TYR	0	0.074	0.028	18.009	-0.035	-0.035	0.000	0.000	0.000	0.000
15	B	16	TYR	0	0.024	-0.043	17.721	-0.010	-0.010	0.000	0.000	0.000	0.000
16	B	17	ARG	1	0.873	0.948	18.130	-0.157	-0.157	0.000	0.000	0.000	0.000
17	B	18	GLN	0	-0.040	-0.026	21.799	-0.037	-0.037	0.000	0.000	0.000	0.000
18	B	19	ILE	0	0.032	0.032	23.673	-0.018	-0.018	0.000	0.000	0.000	0.000
19	B	20	ASN	0	-0.046	-0.024	23.612	-0.024	-0.024	0.000	0.000	0.000	0.000
20	B	21	GLU	-1	-0.862	-0.909	25.649	0.089	0.089	0.000	0.000	0.000	0.000
21	B	22	ASN	0	-0.082	-0.047	28.452	-0.005	-0.005	0.000	0.000	0.000	0.000
22	B	23	LYS	1	0.837	0.906	26.784	-0.102	-0.102	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.012	0.001	27.788	0.010	0.010	0.000	0.000	0.000	0.000
24	B	25	VAL	0	0.010	-0.013	23.292	0.003	0.003	0.000	0.000	0.000	0.000
25	B	26	ALA	0	0.047	0.024	24.153	0.021	0.021	0.000	0.000	0.000	0.000
26	B	27	SER	0	-0.042	-0.022	23.941	0.013	0.013	0.000	0.000	0.000	0.000
27	B	28	GLY	0	-0.036	-0.026	20.638	0.002	0.002	0.000	0.000	0.000	0.000
28	B	29	TYR	0	-0.009	-0.016	20.510	0.045	0.045	0.000	0.000	0.000	0.000
29	B	30	VAL	0	-0.015	-0.015	21.196	-0.018	-0.018	0.000	0.000	0.000	0.000
30	B	31	ASN	0	0.042	0.023	23.392	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	32	ASN	0	-0.030	-0.006	26.167	-0.020	-0.020	0.000	0.000	0.000	0.000
32	B	33	ASN	0	0.000	0.006	21.413	-0.011	-0.011	0.000	0.000	0.000	0.000
33	B	34	ALA	0	0.035	0.024	24.845	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	35	THR	0	-0.003	-0.027	22.625	-0.007	-0.007	0.000	0.000	0.000	0.000
35	B	36	TYR	0	-0.033	-0.056	18.343	0.004	0.004	0.000	0.000	0.000	0.000
36	B	37	THR	0	0.009	0.011	24.979	0.001	0.001	0.000	0.000	0.000	0.000
37	B	38	LYS	1	0.911	0.962	28.261	-0.077	-0.077	0.000	0.000	0.000	0.000
38	B	39	ALA	0	-0.049	-0.031	26.150	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	40	GLY	0	0.020	0.024	28.171	0.002	0.002	0.000	0.000	0.000	0.000
40	B	41	HIS	0	-0.102	-0.072	22.568	0.031	0.031	0.000	0.000	0.000	0.000
41	B	42	PRO	0	0.012	0.021	25.793	-0.011	-0.011	0.000	0.000	0.000	0.000
42	B	43	PRO	0	0.020	0.006	26.853	0.013	0.013	0.000	0.000	0.000	0.000
43	B	44	ALA	0	0.003	-0.003	24.456	0.013	0.013	0.000	0.000	0.000	0.000
44	B	45	ASP	-1	-0.873	-0.916	24.972	0.263	0.263	0.000	0.000	0.000	0.000
45	B	46	ILE	0	0.020	0.009	25.168	0.031	0.031	0.000	0.000	0.000	0.000
46	B	47	THR	0	-0.035	-0.012	26.681	-0.016	-0.016	0.000	0.000	0.000	0.000
47	B	48	ILE	0	0.048	0.022	27.118	0.019	0.019	0.000	0.000	0.000	0.000
48	B	49	ASN	0	0.018	-0.009	28.892	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	50	GLY	0	-0.045	-0.025	30.243	-0.012	-0.012	0.000	0.000	0.000	0.000
50	B	51	ARG	1	0.915	0.957	32.022	-0.150	-0.150	0.000	0.000	0.000	0.000
51	B	52	VAL	0	-0.006	-0.008	31.070	0.011	0.011	0.000	0.000	0.000	0.000
52	B	53	VAL	0	-0.044	-0.019	30.440	-0.013	-0.013	0.000	0.000	0.000	0.000
53	B	54	ALA	0	0.010	0.018	31.003	0.010	0.010	0.000	0.000	0.000	0.000
54	B	55	THR	0	-0.027	-0.046	30.714	0.004	0.004	0.000	0.000	0.000	0.000
55	B	56	PRO	0	0.031	0.009	26.831	0.002	0.002	0.000	0.000	0.000	0.000
56	B	57	GLU	-1	-0.782	-0.871	28.766	0.150	0.150	0.000	0.000	0.000	0.000
57	B	58	GLU	-1	-0.824	-0.893	31.817	0.137	0.137	0.000	0.000	0.000	0.000
58	B	59	TRP	0	0.046	0.006	25.026	-0.008	-0.008	0.000	0.000	0.000	0.000
59	B	60	ASP	-1	-0.730	-0.882	28.501	0.164	0.164	0.000	0.000	0.000	0.000
60	B	61	THR	0	-0.116	-0.064	30.697	-0.011	-0.011	0.000	0.000	0.000	0.000
61	B	62	MET	0	0.038	0.035	32.200	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	63	LEU	0	-0.023	-0.001	27.063	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	64	LYS	1	0.829	0.908	31.615	-0.118	-0.118	0.000	0.000	0.000	0.000
64	B	65	GLU	-1	-0.881	-0.944	34.466	0.110	0.110	0.000	0.000	0.000	0.000
65	B	66	GLN	0	-0.023	0.007	30.591	0.000	0.000	0.000	0.000	0.000	0.000
66	B	67	ARG	1	0.878	0.945	30.311	-0.129	-0.129	0.000	0.000	0.000	0.000
67	B	68	ALA	0	-0.014	0.006	35.315	-0.009	-0.009	0.000	0.000	0.000	0.000
68	B	76	SER	0	0.015	-0.014	41.882	0.001	0.001	0.000	0.000	0.000	0.000
69	B	77	THR	0	0.007	0.009	43.369	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	78	LEU	0	-0.034	-0.003	38.294	0.001	0.001	0.000	0.000	0.000	0.000
71	B	79	PRO	0	0.030	0.029	41.874	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	80	ILE	0	0.031	-0.003	42.052	0.003	0.003	0.000	0.000	0.000	0.000
73	B	81	GLY	0	0.011	0.004	39.536	0.000	0.000	0.000	0.000	0.000	0.000
74	B	82	ARG	1	0.814	0.915	37.213	-0.073	-0.073	0.000	0.000	0.000	0.000
75	B	83	LYS	1	0.832	0.912	29.243	-0.121	-0.121	0.000	0.000	0.000	0.000
76	B	84	PRO	0	0.011	0.001	34.705	0.005	0.005	0.000	0.000	0.000	0.000
77	B	85	VAL	0	0.030	0.017	29.620	0.003	0.003	0.000	0.000	0.000	0.000
78	B	86	ARG	1	0.706	0.818	26.930	-0.135	-0.135	0.000	0.000	0.000	0.000
79	B	87	TYR	0	-0.018	0.007	23.629	0.007	0.007	0.000	0.000	0.000	0.000
80	B	88	ASP	-1	-0.762	-0.846	22.893	0.158	0.158	0.000	0.000	0.000	0.000
81	B	89	VAL	0	-0.032	-0.025	16.476	0.016	0.016	0.000	0.000	0.000	0.000
82	B	90	ASP	-1	-0.853	-0.930	19.237	0.232	0.232	0.000	0.000	0.000	0.000
83	B	91	CYS	0	-0.083	-0.038	15.338	0.019	0.019	0.000	0.000	0.000	0.000
84	B	92	PHE	0	0.024	-0.004	9.273	0.002	0.002	0.000	0.000	0.000	0.000
85	B	93	ASP	-1	-0.878	-0.931	10.461	1.510	1.510	0.000	0.000	0.000	0.000
86	B	94	VAL	0	-0.001	0.001	7.149	0.007	0.007	0.000	0.000	0.000	0.000
87	B	95	HIS	1	0.863	0.938	8.547	-0.744	-0.744	0.000	0.000	0.000	0.000
88	B	96	VAL	0	0.008	0.000	6.820	-0.039	-0.039	0.000	0.000	0.000	0.000
89	B	97	ILE	0	0.001	-0.003	9.713	-0.106	-0.106	0.000	0.000	0.000	0.000
90	B	98	ASN	0	0.043	0.014	12.539	-0.137	-0.137	0.000	0.000	0.000	0.000
91	B	99	ALA	0	0.003	0.003	9.705	0.075	0.075	0.000	0.000	0.000	0.000
92	B	100	ASP	-1	-0.742	-0.836	11.101	0.103	0.103	0.000	0.000	0.000	0.000
93	B	101	TYR	0	-0.016	-0.003	13.830	-0.054	-0.054	0.000	0.000	0.000	0.000
94	B	102	ARG	1	0.924	0.919	15.800	-0.190	-0.190	0.000	0.000	0.000	0.000
95	B	103	PHE	0	0.017	0.024	18.970	-0.030	-0.030	0.000	0.000	0.000	0.000
96	B	104	ALA	0	0.034	0.008	20.782	0.014	0.014	0.000	0.000	0.000	0.000
97	B	105	ALA	0	-0.017	0.004	19.059	-0.011	-0.011	0.000	0.000	0.000	0.000
98	B	106	PRO	0	-0.010	-0.007	19.266	-0.020	-0.020	0.000	0.000	0.000	0.000
99	B	107	GLN	0	0.091	0.042	20.197	0.007	0.007	0.000	0.000	0.000	0.000
100	B	108	ARG	1	1.019	1.002	18.944	0.015	0.015	0.000	0.000	0.000	0.000
101	B	109	MET	0	-0.046	-0.017	14.081	-0.033	-0.033	0.000	0.000	0.000	0.000
102	B	110	ILE	0	-0.047	-0.035	15.578	0.005	0.005	0.000	0.000	0.000	0.000
103	B	111	GLU	-1	-0.977	-0.977	17.075	-0.085	-0.085	0.000	0.000	0.000	0.000
104	B	112	GLN	0	-0.016	-0.009	14.938	-0.009	-0.009	0.000	0.000	0.000	0.000
105	B	113	HIS	1	0.748	0.839	10.757	0.225	0.225	0.000	0.000	0.000	0.000
106	B	114	ALA	0	0.108	0.065	12.274	0.109	0.109	0.000	0.000	0.000	0.000
107	B	115	PRO	0	0.008	-0.014	11.133	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	116	THR	0	-0.005	-0.003	8.257	0.285	0.285	0.000	0.000	0.000	0.000
109	B	117	ASP	-1	-0.829	-0.893	6.908	-0.777	-0.777	0.000	0.000	0.000	0.000
110	B	118	GLY	0	-0.034	-0.017	5.390	-0.147	-0.147	0.000	0.000	0.000	0.000
111	B	119	VAL	0	0.037	0.032	6.448	0.121	0.121	0.000	0.000	0.000	0.000
112	B	120	ARG	1	0.793	0.897	9.383	-0.052	-0.052	0.000	0.000	0.000	0.000
113	B	121	MET	0	-0.059	-0.021	6.572	0.518	0.518	0.000	0.000	0.000	0.000
114	B	122	MET	0	0.027	0.026	10.639	-0.095	-0.095	0.000	0.000	0.000	0.000
115	B	123	MET	0	-0.075	-0.041	9.020	0.400	0.400	0.000	0.000	0.000	0.000
116	B	124	ALA	0	0.049	0.036	12.010	-0.197	-0.197	0.000	0.000	0.000	0.000
117	B	125	LEU	0	-0.047	-0.026	11.621	0.210	0.210	0.000	0.000	0.000	0.000
118	B	126	THR	0	0.003	0.015	13.800	-0.138	-0.138	0.000	0.000	0.000	0.000
119	B	127	VAL	0	0.011	-0.019	14.759	0.080	0.080	0.000	0.000	0.000	0.000
120	B	128	SER	0	0.021	0.013	17.090	-0.047	-0.047	0.000	0.000	0.000	0.000
121	B	129	GLY	0	0.060	0.036	19.426	0.013	0.013	0.000	0.000	0.000	0.000
122	B	130	SER	0	-0.036	0.003	22.130	-0.016	-0.016	0.000	0.000	0.000	0.000
123	B	131	VAL	0	-0.033	-0.015	25.548	0.005	0.005	0.000	0.000	0.000	0.000
124	B	132	TYR	0	0.002	0.001	26.677	-0.010	-0.010	0.000	0.000	0.000	0.000
125	B	133	PHE	0	0.013	-0.007	30.883	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	134	GLY	0	0.068	0.018	34.172	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	135	ALA	0	0.007	0.028	32.767	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	136	SER	0	-0.026	-0.059	34.754	-0.003	-0.003	0.000	0.000	0.000	0.000
129	B	137	PRO	0	-0.050	-0.041	31.941	0.007	0.007	0.000	0.000	0.000	0.000
130	B	138	ARG	1	0.916	0.952	29.568	-0.052	-0.052	0.000	0.000	0.000	0.000
131	B	139	SER	0	0.012	0.028	30.508	0.001	0.001	0.000	0.000	0.000	0.000
132	B	140	THR	0	0.036	0.005	27.711	0.007	0.007	0.000	0.000	0.000	0.000
133	B	141	ASP	-1	-0.890	-0.943	30.988	0.090	0.090	0.000	0.000	0.000	0.000
134	B	142	ASP	-1	-0.745	-0.828	34.507	0.078	0.078	0.000	0.000	0.000	0.000
135	B	143	TYR	0	-0.039	-0.022	33.203	0.000	0.000	0.000	0.000	0.000	0.000
136	B	144	VAL	0	-0.013	0.007	35.891	-0.004	-0.004	0.000	0.000	0.000	0.000
137	B	145	ILE	0	-0.005	-0.011	34.316	0.001	0.001	0.000	0.000	0.000	0.000
138	B	146	LYS	1	0.936	0.973	27.454	-0.162	-0.162	0.000	0.000	0.000	0.000
139	B	147	GLN	0	-0.057	-0.019	30.016	0.003	0.003	0.000	0.000	0.000	0.000
140	B	148	HIS	0	0.035	0.024	23.242	0.009	0.009	0.000	0.000	0.000	0.000
141	B	149	PHE	0	-0.033	-0.029	20.890	-0.009	-0.009	0.000	0.000	0.000	0.000
142	B	150	ASN	0	0.010	-0.009	20.505	0.045	0.045	0.000	0.000	0.000	0.000
143	B	151	ASP	-1	-0.748	-0.847	19.860	0.311	0.311	0.000	0.000	0.000	0.000
144	B	152	VAL	0	-0.037	-0.018	18.218	0.061	0.061	0.000	0.000	0.000	0.000
145	B	153	PHE	0	0.024	-0.008	16.444	-0.051	-0.051	0.000	0.000	0.000	0.000
146	B	154	ILE	0	0.003	0.011	16.285	0.107	0.107	0.000	0.000	0.000	0.000
147	B	155	LEU	0	-0.047	-0.020	12.733	-0.066	-0.066	0.000	0.000	0.000	0.000
148	B	156	VAL	0	0.032	0.021	14.614	0.098	0.098	0.000	0.000	0.000	0.000
149	B	157	PRO	0	0.009	0.008	13.375	-0.022	-0.022	0.000	0.000	0.000	0.000
150	B	158	ASN	0	0.033	0.028	15.136	-0.053	-0.053	0.000	0.000	0.000	0.000
151	B	159	TRP	0	0.040	-0.005	15.419	-0.031	-0.031	0.000	0.000	0.000	0.000
152	B	160	ASP	-1	-0.804	-0.875	18.483	0.052	0.052	0.000	0.000	0.000	0.000
153	B	161	VAL	0	-0.072	-0.033	15.634	-0.023	-0.023	0.000	0.000	0.000	0.000
154	B	162	LEU	0	-0.042	-0.022	11.368	-0.040	-0.040	0.000	0.000	0.000	0.000
155	B	163	GLU	-1	-0.862	-0.902	11.370	-0.239	-0.239	0.000	0.000	0.000	0.000
156	B	164	LYS	1	0.840	0.930	15.077	-0.042	-0.042	0.000	0.000	0.000	0.000
157	B	165	PRO	0	0.034	0.015	18.530	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	166	GLY	0	0.013	0.000	19.612	0.013	0.013	0.000	0.000	0.000	0.000
159	B	167	ALA	0	-0.026	-0.005	18.134	0.013	0.013	0.000	0.000	0.000	0.000
160	B	168	ARG	1	0.932	0.969	17.775	0.080	0.080	0.000	0.000	0.000	0.000
161	B	169	SER	0	0.004	0.009	17.757	0.007	0.007	0.000	0.000	0.000	0.000
162	B	170	GLY	0	0.046	0.017	19.044	-0.006	-0.006	0.000	0.000	0.000	0.000
163	B	171	ARG	1	0.892	0.960	13.331	-0.377	-0.377	0.000	0.000	0.000	0.000
164	B	172	LYS	1	0.992	0.989	10.760	-0.032	-0.032	0.000	0.000	0.000	0.000
165	B	173	TYR	0	-0.020	-0.031	9.463	0.035	0.035	0.000	0.000	0.000	0.000
166	B	174	LEU	0	-0.025	-0.006	14.598	-0.021	-0.021	0.000	0.000	0.000	0.000
167	B	175	ILE	0	-0.003	-0.001	17.798	0.065	0.065	0.000	0.000	0.000	0.000
168	B	176	ALA	0	0.015	0.008	19.332	-0.047	-0.047	0.000	0.000	0.000	0.000
169	B	177	SER	0	0.000	-0.004	20.324	-0.027	-0.027	0.000	0.000	0.000	0.000
170	B	178	HIS	0	-0.032	-0.022	20.519	0.037	0.037	0.000	0.000	0.000	0.000
171	B	179	LYS	1	0.821	0.910	22.204	-0.335	-0.335	0.000	0.000	0.000	0.000
172	B	180	TYR	0	0.044	0.021	22.962	0.021	0.021	0.000	0.000	0.000	0.000
173	B	181	ARG	1	0.889	0.945	25.065	-0.239	-0.239	0.000	0.000	0.000	0.000
174	B	182	ALA	0	0.048	0.030	26.063	0.014	0.014	0.000	0.000	0.000	0.000
175	B	183	TYR	0	0.031	0.026	26.584	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:LEU)