FMO DATABASE

FMODB ID: Q16GY

Calculation Name: 2W1T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W1T

Chain ID: A

ChEMBL ID:

UniProt ID: P37554

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	175
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1708392.423769
FMO2-HF: Nuclear repulsion	1640129.406901
FMO2-HF: Total energy	-68263.016868
FMO2-MP2: Total energy	-68461.204986

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:3:ALA)

Summations of interaction energy for fragment #1(A:3: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.
-0.456	1.874	0.152	-1.115	-1.367	0.004

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : -0.007

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	5	GLY	0	0.020	0.009	2.843	-1.790	0.378	0.148	-1.078	-1.238	0.004
4	A	6	ILE	0	-0.019	0.002	4.006	0.044	0.206	0.004	-0.037	-0.129	0.000
5	A	7	VAL	0	0.009	0.000	7.308	0.219	0.219	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.885	0.949	9.704	-0.167	-0.167	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.961	0.973	12.708	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.004	0.020	15.742	0.013	0.013	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.850	-0.917	17.584	0.121	0.121	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.905	-0.958	21.132	0.097	0.097	0.000	0.000	0.000	0.000
11	A	13	LEU	0	0.000	-0.025	24.400	0.001	0.001	0.000	0.000	0.000	0.000
12	A	14	GLY	0	-0.026	-0.006	20.788	0.009	0.009	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.911	0.963	19.531	-0.104	-0.104	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.025	0.015	13.055	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.033	-0.014	14.897	0.005	0.005	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.085	0.033	11.606	0.012	0.012	0.000	0.000	0.000	0.000
17	A	19	PRO	0	-0.002	0.001	9.632	-0.081	-0.081	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.953	0.947	12.743	-0.054	-0.054	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.886	-0.934	10.164	-0.086	-0.086	0.000	0.000	0.000	0.000
20	A	22	ILE	0	0.066	0.025	7.553	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	23	ARG	1	0.928	0.954	11.434	-0.239	-0.239	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.948	0.986	14.765	-0.202	-0.202	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.040	-0.008	10.813	0.029	0.029	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.024	0.017	10.946	0.034	0.034	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.912	0.962	14.928	-0.244	-0.244	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.032	0.001	14.238	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.773	0.866	18.513	-0.189	-0.189	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.955	-0.986	21.652	0.137	0.137	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.007	0.005	23.306	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.821	-0.886	20.937	0.232	0.232	0.000	0.000	0.000	0.000
31	A	33	PRO	0	0.028	0.029	21.798	0.013	0.013	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.047	-0.049	15.992	0.032	0.032	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.887	-0.943	19.023	0.255	0.255	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.047	-0.038	16.601	0.059	0.059	0.000	0.000	0.000	0.000
35	A	37	PHE	0	0.002	0.002	16.246	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.002	-0.007	15.959	0.037	0.037	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.868	-0.928	12.723	0.431	0.431	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.882	0.931	15.692	-0.233	-0.233	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.963	-0.991	11.916	0.202	0.202	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.023	0.000	14.527	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.945	-0.957	10.321	0.653	0.653	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.024	-0.017	11.764	-0.072	-0.072	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.026	-0.007	11.316	0.159	0.159	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.017	-0.019	12.241	-0.110	-0.110	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.930	0.975	13.159	-0.297	-0.297	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.830	0.917	15.742	-0.338	-0.338	0.000	0.000	0.000	0.000
47	A	49	TYR	0	-0.003	0.004	18.508	0.001	0.001	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.056	-0.038	21.833	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	51	PRO	0	0.062	0.012	24.470	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.072	0.008	27.899	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.060	-0.030	25.036	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.909	-0.936	24.762	0.209	0.209	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.023	-0.019	27.555	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	56	GLY	0	-0.055	-0.037	29.661	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	57	ASP	-1	-0.932	-0.961	30.748	0.102	0.102	0.000	0.000	0.000	0.000
56	A	58	PHE	0	-0.008	0.005	34.406	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.016	-0.004	33.072	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.853	0.911	34.570	-0.081	-0.081	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.822	-0.924	36.086	0.078	0.078	0.000	0.000	0.000	0.000
60	A	62	TYR	0	-0.036	-0.027	38.527	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.022	-0.026	37.324	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.811	-0.894	39.378	0.065	0.065	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.026	0.026	41.595	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.032	-0.025	40.953	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	67	TYR	0	-0.050	-0.010	42.706	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.904	-0.954	44.612	0.048	0.048	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.073	-0.044	47.271	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.111	-0.057	45.783	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.001	0.022	47.399	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	72	HIS	0	-0.023	-0.008	44.595	0.000	0.000	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.050	-0.019	39.844	0.002	0.002	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.007	-0.003	38.382	0.000	0.000	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.058	-0.032	33.735	0.003	0.003	0.000	0.000	0.000	0.000
74	A	76	ILE	0	0.036	0.029	32.417	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	CYS	0	-0.053	-0.005	29.019	0.001	0.001	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.678	-0.793	24.928	0.190	0.190	0.000	0.000	0.000	0.000
77	A	79	ARG	1	0.887	0.899	24.753	-0.151	-0.151	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.947	-0.979	21.430	0.252	0.252	0.000	0.000	0.000	0.000
79	A	81	VAL	0	-0.004	-0.005	23.032	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.049	-0.064	25.799	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	83	ILE	0	0.006	-0.002	26.920	0.005	0.005	0.000	0.000	0.000	0.000
82	A	84	ALA	0	0.007	0.011	29.388	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.049	-0.026	32.711	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	86	SER	0	0.007	-0.005	35.397	0.001	0.001	0.000	0.000	0.000	0.000
85	A	87	GLY	0	0.069	0.052	39.146	0.000	0.000	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.028	-0.022	37.907	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.027	-0.015	35.802	0.002	0.002	0.000	0.000	0.000	0.000
88	A	90	LYS	1	1.011	0.982	32.931	-0.074	-0.074	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.910	0.973	31.319	-0.044	-0.044	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.882	-0.950	30.883	0.059	0.059	0.000	0.000	0.000	0.000
91	A	93	TYR	0	-0.043	-0.061	30.951	0.002	0.002	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.037	-0.014	28.755	0.007	0.007	0.000	0.000	0.000	0.000
93	A	95	ASN	0	-0.021	-0.020	24.261	0.008	0.008	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.859	0.956	24.379	-0.074	-0.074	0.000	0.000	0.000	0.000
95	A	97	SER	0	0.003	-0.008	22.426	0.007	0.007	0.000	0.000	0.000	0.000
96	A	98	ILE	0	0.038	0.028	25.230	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.028	-0.037	27.297	0.004	0.004	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.846	-0.940	27.881	0.076	0.076	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.067	-0.023	30.072	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.068	0.022	30.973	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.856	-0.911	26.036	0.134	0.134	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.947	0.975	30.056	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.016	0.003	32.861	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	106	MET	0	-0.037	-0.016	29.193	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	ASP	-1	-0.883	-0.927	29.889	0.112	0.112	0.000	0.000	0.000	0.000
106	A	108	GLN	0	-0.091	-0.062	32.637	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.865	0.937	32.073	-0.100	-0.100	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.057	-0.022	36.763	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.045	-0.036	39.584	0.001	0.001	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.004	0.006	39.806	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.042	-0.022	42.490	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.920	-0.931	42.410	0.041	0.041	0.000	0.000	0.000	0.000
113	A	115	SER	0	-0.039	-0.048	45.241	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.869	-0.949	47.450	0.028	0.028	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.022	0.010	44.892	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.903	0.967	43.580	-0.029	-0.029	0.000	0.000	0.000	0.000
117	A	119	SER	0	-0.045	-0.030	39.735	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	120	VAL	0	0.015	0.028	37.046	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	GLN	0	0.061	0.024	31.603	0.006	0.006	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.002	0.037	33.508	0.004	0.004	0.000	0.000	0.000	0.000
121	A	123	VAL	0	0.044	0.033	28.105	0.010	0.010	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.056	-0.038	24.710	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	125	GLY	0	-0.024	-0.004	27.782	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.071	-0.035	29.708	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.867	-0.917	32.495	0.044	0.044	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.833	-0.917	35.116	0.058	0.058	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.939	-0.973	38.453	0.032	0.032	0.000	0.000	0.000	0.000
128	A	130	MET	0	-0.032	-0.032	39.181	0.002	0.002	0.000	0.000	0.000	0.000
129	A	131	ASN	0	-0.104	-0.023	43.241	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	132	SER	0	0.057	0.040	45.182	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	TYR	0	0.019	-0.012	39.404	0.001	0.001	0.000	0.000	0.000	0.000
132	A	134	THR	0	-0.036	-0.037	42.029	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	135	VAL	0	0.016	-0.003	36.180	0.003	0.003	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.044	0.016	38.607	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	137	PRO	0	-0.024	-0.008	35.060	0.005	0.005	0.000	0.000	0.000	0.000
136	A	138	ILE	0	0.001	0.011	33.320	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.052	-0.023	33.248	0.008	0.008	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.034	0.037	32.534	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	141	ASN	0	-0.009	-0.003	32.086	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	GLY	0	-0.040	-0.019	33.310	0.003	0.003	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.880	-0.957	28.238	0.145	0.145	0.000	0.000	0.000	0.000
142	A	144	PRO	0	-0.072	-0.026	30.479	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	ILE	0	0.027	0.018	28.486	0.010	0.010	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.017	-0.019	28.983	0.010	0.010	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.045	-0.028	30.760	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.020	0.025	33.875	0.003	0.003	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.017	-0.009	35.159	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	150	ILE	0	0.016	0.029	37.975	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	PHE	0	0.015	-0.019	37.901	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	152	SER	0	0.070	0.032	42.212	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.851	0.915	38.860	-0.047	-0.047	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.966	-0.994	45.160	0.032	0.032	0.000	0.000	0.000	0.000
153	A	155	GLN	0	0.009	0.019	48.293	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.025	-0.010	48.482	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	MET	0	-0.052	0.007	45.301	0.001	0.001	0.000	0.000	0.000	0.000
156	A	158	GLY	0	0.055	0.001	48.680	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.869	-0.956	49.389	0.044	0.044	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.033	0.006	49.896	0.002	0.002	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.734	-0.876	45.949	0.044	0.044	0.000	0.000	0.000	0.000
160	A	162	HIS	1	0.852	0.920	44.557	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.917	0.942	45.562	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.013	0.019	45.702	0.003	0.003	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.007	0.008	40.859	0.003	0.003	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.851	-0.897	41.312	0.059	0.059	0.000	0.000	0.000	0.000
165	A	167	THR	0	-0.072	-0.036	42.777	0.002	0.002	0.000	0.000	0.000	0.000
166	A	168	ALA	0	-0.022	-0.001	40.130	0.002	0.002	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.019	0.002	38.026	0.004	0.004	0.000	0.000	0.000	0.000
168	A	170	GLY	0	0.018	0.008	38.376	0.004	0.004	0.000	0.000	0.000	0.000
169	A	171	PHE	0	-0.055	-0.031	40.294	0.002	0.002	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.038	-0.004	35.617	0.003	0.003	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.017	0.006	35.402	0.006	0.006	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.912	0.958	35.969	-0.067	-0.067	0.000	0.000	0.000	0.000
173	A	175	GLN	0	-0.072	-0.021	35.803	0.001	0.001	0.000	0.000	0.000	0.000
174	A	176	MET	0	-0.079	0.005	29.922	0.004	0.004	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.921	-0.966	33.297	0.095	0.095	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)