FMO DATABASE

FMODB ID: 53LVZ

Calculation Name: 2H8R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2H8R

Chain ID: A

ChEMBL ID:

UniProt ID: P35680

Base Structure: X-ray

Registration Date: 2023-06-21

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	-1844936.606083
FMO2-HF: Nuclear repulsion	1771870.832041
FMO2-HF: Total energy	-73065.774042
FMO2-MP2: Total energy	-73278.571493

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:90:SER)

Summations of interaction energy for fragment #1(A:90:SER)

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.
-17.188	-11.31	2.421	-3.227	-5.072	0.019

Interaction energy analysis for fragmet #1(A:90:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / 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	92	LEU	0	0.089	0.077	2.633	-1.702	1.208	0.785	-1.553	-2.142	0.007
4	A	93	LYS	1	0.922	0.940	2.547	-11.714	-9.516	1.631	-1.294	-2.536	0.011
5	A	94	GLU	-1	-0.892	-0.938	3.622	-1.397	-0.627	0.005	-0.380	-0.394	0.001
6	A	95	LEU	0	-0.040	-0.036	5.637	-0.305	-0.305	0.000	0.000	0.000	0.000
7	A	96	GLN	0	-0.032	-0.018	6.836	-0.054	-0.054	0.000	0.000	0.000	0.000
8	A	97	ALA	0	-0.040	-0.019	7.955	-0.282	-0.282	0.000	0.000	0.000	0.000
9	A	98	LEU	0	-0.044	-0.014	9.590	-0.252	-0.252	0.000	0.000	0.000	0.000
10	A	99	ASN	0	-0.024	-0.012	11.623	-0.206	-0.206	0.000	0.000	0.000	0.000
11	A	100	THR	0	-0.005	0.013	13.372	0.053	0.053	0.000	0.000	0.000	0.000
12	A	101	GLU	-1	-0.801	-0.898	15.638	0.403	0.403	0.000	0.000	0.000	0.000
13	A	102	GLU	-1	-0.824	-0.926	17.968	0.479	0.479	0.000	0.000	0.000	0.000
14	A	103	ALA	0	-0.007	-0.025	15.074	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	104	ALA	0	-0.019	0.005	17.052	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	105	GLU	-1	-0.787	-0.878	18.787	0.288	0.288	0.000	0.000	0.000	0.000
17	A	106	GLN	0	-0.100	-0.066	17.888	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	107	ARG	1	0.874	0.921	15.357	-0.528	-0.528	0.000	0.000	0.000	0.000
19	A	108	ALA	0	0.054	0.028	20.685	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	109	GLU	-1	-0.834	-0.881	24.119	0.181	0.181	0.000	0.000	0.000	0.000
21	A	110	VAL	0	-0.102	-0.060	21.908	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	111	ASP	-1	-0.872	-0.965	24.034	0.171	0.171	0.000	0.000	0.000	0.000
23	A	112	ARG	1	0.840	0.927	25.686	-0.189	-0.189	0.000	0.000	0.000	0.000
24	A	113	MET	0	-0.062	-0.063	27.503	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	114	LEU	0	-0.164	-0.061	25.461	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	115	SER	0	-0.034	-0.007	29.591	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	116	GLU	-1	-0.818	-0.913	32.266	0.122	0.122	0.000	0.000	0.000	0.000
28	A	117	ASP	-1	-0.846	-0.917	33.926	0.092	0.092	0.000	0.000	0.000	0.000
29	A	118	PRO	0	0.057	0.023	33.540	0.006	0.006	0.000	0.000	0.000	0.000
30	A	119	TRP	0	-0.005	-0.002	34.298	0.007	0.007	0.000	0.000	0.000	0.000
31	A	120	ARG	1	0.945	0.951	36.561	-0.107	-0.107	0.000	0.000	0.000	0.000
32	A	121	ALA	0	0.058	0.045	31.022	0.005	0.005	0.000	0.000	0.000	0.000
33	A	122	ALA	0	-0.009	-0.005	32.759	0.005	0.005	0.000	0.000	0.000	0.000
34	A	123	LYS	1	0.797	0.924	33.747	-0.095	-0.095	0.000	0.000	0.000	0.000
35	A	124	MET	0	0.057	0.025	32.292	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	125	ILE	0	0.056	0.045	28.531	0.004	0.004	0.000	0.000	0.000	0.000
37	A	126	LYS	1	0.866	0.933	31.566	-0.097	-0.097	0.000	0.000	0.000	0.000
38	A	127	GLY	0	-0.011	0.002	34.028	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	128	TYR	0	0.098	0.035	27.011	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	129	MET	0	-0.124	-0.035	29.068	0.003	0.003	0.000	0.000	0.000	0.000
41	A	130	GLN	0	0.021	-0.025	31.539	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	131	GLN	0	-0.028	0.010	33.671	0.001	0.001	0.000	0.000	0.000	0.000
43	A	132	HIS	0	0.075	0.022	30.064	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	133	ASN	0	-0.049	-0.014	31.664	0.000	0.000	0.000	0.000	0.000	0.000
45	A	134	ILE	0	0.072	0.044	26.647	0.003	0.003	0.000	0.000	0.000	0.000
46	A	135	PRO	0	-0.018	-0.020	28.367	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	136	GLN	0	0.012	0.006	28.595	0.007	0.007	0.000	0.000	0.000	0.000
48	A	137	ARG	1	0.898	0.909	24.526	-0.157	-0.157	0.000	0.000	0.000	0.000
49	A	138	GLU	-1	-0.847	-0.907	23.158	0.256	0.256	0.000	0.000	0.000	0.000
50	A	139	VAL	0	0.057	0.019	23.269	0.011	0.011	0.000	0.000	0.000	0.000
51	A	140	VAL	0	-0.010	0.043	23.284	0.007	0.007	0.000	0.000	0.000	0.000
52	A	141	ASP	-1	-0.891	-0.923	20.732	0.167	0.167	0.000	0.000	0.000	0.000
53	A	142	VAL	0	0.082	0.035	17.704	0.011	0.011	0.000	0.000	0.000	0.000
54	A	143	THR	0	-0.149	-0.102	18.401	0.012	0.012	0.000	0.000	0.000	0.000
55	A	144	GLY	0	0.051	0.040	19.935	0.000	0.000	0.000	0.000	0.000	0.000
56	A	145	LEU	0	-0.062	-0.033	21.397	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	146	ASN	0	0.031	0.023	24.954	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	147	GLN	0	0.072	0.010	27.909	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	148	SER	0	0.045	0.011	29.651	0.000	0.000	0.000	0.000	0.000	0.000
60	A	149	HIS	0	-0.088	-0.053	29.995	0.000	0.000	0.000	0.000	0.000	0.000
61	A	150	LEU	0	0.085	0.062	27.436	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	151	SER	0	-0.097	-0.032	30.887	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	152	GLN	0	0.119	0.033	34.143	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	153	HIS	0	-0.008	0.011	30.776	0.008	0.008	0.000	0.000	0.000	0.000
65	A	154	LEU	0	-0.035	-0.017	31.195	0.002	0.002	0.000	0.000	0.000	0.000
66	A	155	ASN	0	-0.037	-0.033	34.353	0.001	0.001	0.000	0.000	0.000	0.000
67	A	156	LYS	1	0.916	0.933	37.934	-0.063	-0.063	0.000	0.000	0.000	0.000
68	A	157	GLY	0	0.035	0.033	36.890	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	158	THR	0	-0.048	-0.015	36.144	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	159	PRO	0	0.087	0.050	34.891	0.008	0.008	0.000	0.000	0.000	0.000
71	A	160	MET	0	-0.030	0.000	28.690	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	161	LYS	1	0.987	0.983	29.006	-0.049	-0.049	0.000	0.000	0.000	0.000
73	A	162	THR	0	0.093	0.017	26.619	0.005	0.005	0.000	0.000	0.000	0.000
74	A	163	GLN	0	0.138	0.075	21.078	0.022	0.022	0.000	0.000	0.000	0.000
75	A	164	LYS	1	0.937	0.980	23.559	-0.080	-0.080	0.000	0.000	0.000	0.000
76	A	165	ARG	1	0.997	0.994	24.972	-0.107	-0.107	0.000	0.000	0.000	0.000
77	A	166	ALA	0	0.082	0.062	23.153	0.014	0.014	0.000	0.000	0.000	0.000
78	A	167	ALA	0	-0.089	-0.050	20.983	0.030	0.030	0.000	0.000	0.000	0.000
79	A	168	LEU	0	-0.061	-0.010	22.133	0.007	0.007	0.000	0.000	0.000	0.000
80	A	169	TYR	0	0.012	-0.016	24.073	0.010	0.010	0.000	0.000	0.000	0.000
81	A	170	THR	0	0.079	0.023	18.775	0.015	0.015	0.000	0.000	0.000	0.000
82	A	171	TRP	0	-0.019	0.015	20.388	0.012	0.012	0.000	0.000	0.000	0.000
83	A	172	TYR	0	-0.027	-0.026	21.376	0.010	0.010	0.000	0.000	0.000	0.000
84	A	173	VAL	0	0.000	-0.029	21.436	0.011	0.011	0.000	0.000	0.000	0.000
85	A	174	ARG	1	0.933	0.963	14.573	-0.564	-0.564	0.000	0.000	0.000	0.000
86	A	175	LYS	1	0.771	0.870	20.196	-0.297	-0.297	0.000	0.000	0.000	0.000
87	A	176	GLN	0	0.031	0.054	22.370	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	177	ARG	1	0.924	0.944	20.555	-0.363	-0.363	0.000	0.000	0.000	0.000
89	A	178	GLU	-1	-0.832	-0.895	19.222	0.345	0.345	0.000	0.000	0.000	0.000
90	A	179	ILE	0	-0.054	-0.048	21.292	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	180	LEU	0	-0.013	0.001	24.545	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	181	ARG	1	0.915	0.948	17.957	-0.476	-0.476	0.000	0.000	0.000	0.000
93	A	182	GLN	0	-0.165	-0.036	23.599	0.000	0.000	0.000	0.000	0.000	0.000
94	A	183	PHE	0	0.055	-0.027	25.067	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	184	ASN	0	-0.097	-0.005	27.695	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	185	GLN	0	0.054	0.000	25.671	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	186	THR	0	-0.054	-0.020	25.054	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	187	VAL	0	0.037	0.028	27.791	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	231	MET	0	0.080	0.031	18.375	0.002	0.002	0.000	0.000	0.000	0.000
100	A	232	ARG	1	0.914	0.948	19.803	-0.135	-0.135	0.000	0.000	0.000	0.000
101	A	233	ARG	1	0.959	1.024	23.126	-0.112	-0.112	0.000	0.000	0.000	0.000
102	A	234	ASN	0	-0.016	-0.044	25.621	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	235	ARG	1	0.971	0.958	27.761	-0.096	-0.096	0.000	0.000	0.000	0.000
104	A	236	PHE	0	-0.048	0.013	31.336	0.003	0.003	0.000	0.000	0.000	0.000
105	A	237	LYS	1	0.861	0.933	34.149	-0.111	-0.111	0.000	0.000	0.000	0.000
106	A	238	TRP	0	0.093	0.062	36.164	0.006	0.006	0.000	0.000	0.000	0.000
107	A	239	GLY	0	0.064	0.028	39.140	0.001	0.001	0.000	0.000	0.000	0.000
108	A	240	PRO	0	-0.008	-0.022	39.653	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	241	ALA	0	0.074	0.027	41.598	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	242	SER	0	-0.011	-0.031	40.450	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	243	GLN	0	0.012	-0.016	43.334	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	244	GLN	0	-0.067	0.008	45.132	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	245	ILE	0	0.016	0.012	45.904	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	246	LEU	0	0.003	-0.022	44.651	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	247	TYR	0	0.025	0.007	47.645	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	248	GLN	0	0.039	0.015	51.124	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	249	ALA	0	-0.037	-0.013	51.345	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	250	TYR	0	-0.046	-0.025	52.092	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	251	ASP	-1	-0.986	-0.974	54.030	0.045	0.045	0.000	0.000	0.000	0.000
120	A	252	ARG	1	0.866	0.933	53.623	-0.054	-0.054	0.000	0.000	0.000	0.000
121	A	253	GLN	0	-0.038	-0.042	56.063	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	254	LYS	1	1.016	1.009	55.301	-0.034	-0.034	0.000	0.000	0.000	0.000
123	A	255	ASN	0	-0.018	-0.028	54.410	0.001	0.001	0.000	0.000	0.000	0.000
124	A	256	PRO	0	0.061	0.059	51.437	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	257	SER	0	-0.028	0.000	52.486	0.001	0.001	0.000	0.000	0.000	0.000
126	A	258	LYS	1	0.938	0.964	46.340	-0.058	-0.058	0.000	0.000	0.000	0.000
127	A	259	GLU	-1	-0.880	-0.922	49.656	0.052	0.052	0.000	0.000	0.000	0.000
128	A	260	GLU	-1	-0.762	-0.886	50.513	0.054	0.054	0.000	0.000	0.000	0.000
129	A	261	ARG	1	0.889	0.925	47.463	-0.050	-0.050	0.000	0.000	0.000	0.000
130	A	262	GLU	-1	-0.873	-0.964	45.781	0.065	0.065	0.000	0.000	0.000	0.000
131	A	263	ALA	0	0.054	0.062	46.327	0.004	0.004	0.000	0.000	0.000	0.000
132	A	264	LEU	0	-0.018	-0.021	46.850	0.004	0.004	0.000	0.000	0.000	0.000
133	A	265	VAL	0	-0.127	-0.040	41.295	0.004	0.004	0.000	0.000	0.000	0.000
134	A	266	GLU	-1	-0.820	-0.927	42.174	0.097	0.097	0.000	0.000	0.000	0.000
135	A	267	GLU	-1	-0.993	-0.997	43.821	0.072	0.072	0.000	0.000	0.000	0.000
136	A	268	CYS	0	0.010	0.007	41.927	0.003	0.003	0.000	0.000	0.000	0.000
137	A	269	ASN	0	0.052	0.020	38.286	0.009	0.009	0.000	0.000	0.000	0.000
138	A	270	ARG	1	0.974	1.014	39.177	-0.077	-0.077	0.000	0.000	0.000	0.000
139	A	271	ALA	0	-0.012	0.007	40.750	0.005	0.005	0.000	0.000	0.000	0.000
140	A	272	GLU	-1	-0.812	-0.901	36.903	0.118	0.118	0.000	0.000	0.000	0.000
141	A	273	CYS	0	-0.029	-0.015	36.743	0.011	0.011	0.000	0.000	0.000	0.000
142	A	274	LEU	0	0.044	0.033	37.727	0.004	0.004	0.000	0.000	0.000	0.000
143	A	275	GLN	0	-0.095	-0.041	36.743	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	276	ARG	1	0.752	0.892	31.919	-0.148	-0.148	0.000	0.000	0.000	0.000
145	A	277	GLY	0	-0.034	-0.022	34.286	0.010	0.010	0.000	0.000	0.000	0.000
146	A	278	VAL	0	-0.086	-0.039	32.752	0.008	0.008	0.000	0.000	0.000	0.000
147	A	279	SER	0	0.083	0.034	35.845	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	280	PRO	0	-0.018	-0.006	37.110	0.003	0.003	0.000	0.000	0.000	0.000
149	A	281	SER	0	-0.073	-0.023	37.044	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	282	LYN	0	0.075	0.016	28.065	0.005	0.005	0.000	0.000	0.000	0.000
151	A	283	ALA	0	0.090	0.047	33.685	0.009	0.009	0.000	0.000	0.000	0.000
152	A	284	HIS	0	-0.029	-0.029	30.023	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	285	GLY	0	0.031	0.019	29.423	0.008	0.008	0.000	0.000	0.000	0.000
154	A	286	LEU	0	-0.024	-0.002	29.353	0.012	0.012	0.000	0.000	0.000	0.000
155	A	287	GLY	0	-0.008	0.015	28.950	0.004	0.004	0.000	0.000	0.000	0.000
156	A	288	SER	0	0.023	-0.018	28.526	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	289	ASN	0	-0.130	-0.053	30.457	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	290	LEU	0	0.014	0.011	32.728	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	291	VAL	0	-0.013	0.003	34.664	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	292	THR	0	0.076	0.014	37.263	0.001	0.001	0.000	0.000	0.000	0.000
161	A	293	GLU	-1	-0.761	-0.872	40.119	0.077	0.077	0.000	0.000	0.000	0.000
162	A	294	VAL	0	0.073	0.029	40.170	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	295	ARG	1	0.808	0.906	33.478	-0.112	-0.112	0.000	0.000	0.000	0.000
164	A	296	VAL	0	0.105	0.020	41.250	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	297	TYR	0	-0.095	-0.017	44.342	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	298	ASN	0	-0.121	-0.072	42.650	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	299	TRP	0	-0.034	-0.031	43.909	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	300	PHE	0	0.021	0.045	45.795	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	301	ALA	0	0.113	0.021	48.084	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	302	ASN	0	-0.046	-0.008	44.436	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	303	ARG	1	0.819	0.885	47.819	-0.051	-0.051	0.000	0.000	0.000	0.000
172	A	304	ARG	1	0.786	0.927	50.615	-0.046	-0.046	0.000	0.000	0.000	0.000
173	A	305	LYS	1	0.894	0.900	47.006	-0.045	-0.045	0.000	0.000	0.000	0.000
174	A	306	GLU	-1	-0.854	-0.895	48.267	0.050	0.050	0.000	0.000	0.000	0.000
175	A	307	GLU	-1	-0.909	-0.948	52.426	0.038	0.038	0.000	0.000	0.000	0.000
176	A	308	ALA	0	-0.063	-0.023	55.665	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:90:SER)