FMO DATABASE

FMODB ID: 43MVN

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	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	176
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1846467.455701
FMO2-HF: Nuclear repulsion	1773410.397983
FMO2-HF: Total energy	-73057.057717
FMO2-MP2: Total energy	-73271.235458

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.
-17.766	-11.927	2.48	-3.335	-4.983	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 : 0.061 / q_NPA : 0.022

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	0.073	0.075	2.743	-2.117	1.050	0.797	-1.704	-2.260	0.008
4	A	93	LYS	1	0.918	0.934	2.451	-11.475	-9.682	1.678	-1.165	-2.305	0.009
5	A	94	GLU	-1	-0.896	-0.931	3.619	-2.021	-1.142	0.005	-0.466	-0.418	0.002
6	A	95	LEU	0	-0.021	-0.030	5.632	-0.318	-0.318	0.000	0.000	0.000	0.000
7	A	96	GLN	0	-0.048	-0.020	6.857	-0.173	-0.173	0.000	0.000	0.000	0.000
8	A	97	ALA	0	-0.022	-0.009	7.946	-0.295	-0.295	0.000	0.000	0.000	0.000
9	A	98	LEU	0	-0.088	-0.041	9.590	-0.268	-0.268	0.000	0.000	0.000	0.000
10	A	99	ASN	0	-0.071	-0.038	11.614	-0.159	-0.159	0.000	0.000	0.000	0.000
11	A	100	THR	0	-0.005	0.020	13.400	0.055	0.055	0.000	0.000	0.000	0.000
12	A	101	GLU	-1	-0.809	-0.916	15.640	0.410	0.410	0.000	0.000	0.000	0.000
13	A	102	GLU	-1	-0.852	-0.948	17.998	0.463	0.463	0.000	0.000	0.000	0.000
14	A	103	ALA	0	0.022	-0.012	15.208	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	104	ALA	0	-0.082	-0.075	17.050	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	105	GLU	-1	-0.790	-0.889	18.785	0.294	0.294	0.000	0.000	0.000	0.000
17	A	106	GLN	0	-0.093	-0.058	17.783	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	107	ARG	1	0.906	0.996	16.301	-0.471	-0.471	0.000	0.000	0.000	0.000
19	A	108	ALA	0	0.075	0.041	20.681	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	109	GLU	-1	-0.857	-0.892	24.108	0.166	0.166	0.000	0.000	0.000	0.000
21	A	110	VAL	0	-0.008	-0.056	22.486	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	111	ASP	-1	-0.955	-1.002	23.973	0.150	0.150	0.000	0.000	0.000	0.000
23	A	112	ARG	1	0.900	0.972	25.680	-0.173	-0.173	0.000	0.000	0.000	0.000
24	A	113	MET	0	-0.087	-0.052	27.371	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	114	LEU	0	-0.164	-0.028	25.421	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	115	SER	0	-0.044	-0.038	29.584	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	116	GLU	-1	-0.834	-0.917	32.021	0.103	0.103	0.000	0.000	0.000	0.000
28	A	117	ASP	-1	-0.894	-0.942	33.919	0.072	0.072	0.000	0.000	0.000	0.000
29	A	118	PRO	0	0.049	0.018	33.526	0.006	0.006	0.000	0.000	0.000	0.000
30	A	119	TRP	0	0.017	0.016	34.289	0.006	0.006	0.000	0.000	0.000	0.000
31	A	120	ARG	1	0.928	0.937	36.216	-0.093	-0.093	0.000	0.000	0.000	0.000
32	A	121	ALA	0	0.035	0.024	31.200	0.005	0.005	0.000	0.000	0.000	0.000
33	A	122	ALA	0	0.009	0.009	32.744	0.005	0.005	0.000	0.000	0.000	0.000
34	A	123	LYS	1	0.878	0.961	33.739	-0.077	-0.077	0.000	0.000	0.000	0.000
35	A	124	MET	0	0.061	0.020	31.938	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	125	ILE	0	0.077	0.062	28.734	0.004	0.004	0.000	0.000	0.000	0.000
37	A	126	LYS	1	0.904	0.955	31.559	-0.081	-0.081	0.000	0.000	0.000	0.000
38	A	127	GLY	0	-0.026	-0.017	34.021	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	128	TYR	0	0.095	0.036	27.293	0.003	0.003	0.000	0.000	0.000	0.000
40	A	129	MET	0	-0.130	-0.042	29.345	0.002	0.002	0.000	0.000	0.000	0.000
41	A	130	GLN	0	-0.028	-0.039	31.533	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	131	GLN	0	-0.019	0.018	33.447	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	132	HIS	0	0.069	0.019	30.138	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	133	ASN	0	-0.087	-0.018	31.660	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	134	ILE	0	0.063	0.020	26.827	0.004	0.004	0.000	0.000	0.000	0.000
46	A	135	PRO	0	-0.038	-0.018	27.999	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	136	GLN	0	0.014	0.006	28.467	0.004	0.004	0.000	0.000	0.000	0.000
48	A	137	ARG	1	0.932	0.946	24.637	-0.125	-0.125	0.000	0.000	0.000	0.000
49	A	138	GLU	-1	-0.872	-0.933	22.918	0.230	0.230	0.000	0.000	0.000	0.000
50	A	139	VAL	0	0.050	0.022	23.129	0.007	0.007	0.000	0.000	0.000	0.000
51	A	140	VAL	0	-0.020	0.044	23.155	0.003	0.003	0.000	0.000	0.000	0.000
52	A	141	ASP	-1	-0.866	-0.923	20.421	0.127	0.127	0.000	0.000	0.000	0.000
53	A	142	VAL	0	0.075	0.030	17.677	0.003	0.003	0.000	0.000	0.000	0.000
54	A	143	THR	0	-0.163	-0.119	18.281	0.004	0.004	0.000	0.000	0.000	0.000
55	A	144	GLY	0	0.054	0.042	19.787	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	145	LEU	0	-0.062	-0.032	21.169	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	146	ASN	0	0.009	0.002	24.751	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	147	GLN	0	0.086	0.016	27.683	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	148	SER	0	0.089	0.049	29.407	0.003	0.003	0.000	0.000	0.000	0.000
60	A	149	HIS	0	-0.119	-0.069	29.804	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	150	LEU	0	0.051	0.053	27.405	0.002	0.002	0.000	0.000	0.000	0.000
62	A	151	SER	0	-0.069	-0.038	30.758	0.000	0.000	0.000	0.000	0.000	0.000
63	A	152	GLN	0	0.116	0.046	34.008	0.003	0.003	0.000	0.000	0.000	0.000
64	A	153	HIS	0	-0.043	-0.028	31.167	0.008	0.008	0.000	0.000	0.000	0.000
65	A	154	LEU	0	-0.038	-0.023	30.914	0.003	0.003	0.000	0.000	0.000	0.000
66	A	155	ASN	0	-0.089	-0.058	34.243	0.004	0.004	0.000	0.000	0.000	0.000
67	A	156	LYS	1	0.933	0.950	37.803	-0.045	-0.045	0.000	0.000	0.000	0.000
68	A	157	GLY	0	0.053	0.041	36.776	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	158	THR	0	-0.018	-0.006	35.588	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	159	PRO	0	0.057	0.063	34.794	0.007	0.007	0.000	0.000	0.000	0.000
71	A	160	MET	0	-0.009	-0.006	28.858	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	161	LYS	1	0.970	0.965	28.726	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	162	THR	0	0.117	0.026	26.385	0.003	0.003	0.000	0.000	0.000	0.000
74	A	163	GLN	0	0.108	0.062	21.465	0.029	0.029	0.000	0.000	0.000	0.000
75	A	164	LYS	1	0.962	0.987	23.466	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	165	ARG	1	0.982	1.001	24.864	-0.079	-0.079	0.000	0.000	0.000	0.000
77	A	166	ALA	0	0.120	0.043	23.041	0.015	0.015	0.000	0.000	0.000	0.000
78	A	167	ALA	0	-0.116	-0.030	20.966	0.029	0.029	0.000	0.000	0.000	0.000
79	A	168	LEU	0	-0.067	-0.005	22.092	0.007	0.007	0.000	0.000	0.000	0.000
80	A	169	TYR	0	0.013	-0.015	24.065	0.008	0.008	0.000	0.000	0.000	0.000
81	A	170	THR	0	0.114	0.025	19.148	0.008	0.008	0.000	0.000	0.000	0.000
82	A	171	TRP	0	-0.037	0.021	20.340	0.017	0.017	0.000	0.000	0.000	0.000
83	A	172	TYR	0	0.008	-0.014	21.369	0.012	0.012	0.000	0.000	0.000	0.000
84	A	173	VAL	0	0.010	-0.015	21.107	0.011	0.011	0.000	0.000	0.000	0.000
85	A	174	ARG	1	0.914	0.939	14.763	-0.508	-0.508	0.000	0.000	0.000	0.000
86	A	175	LYS	1	0.891	0.951	20.192	-0.249	-0.249	0.000	0.000	0.000	0.000
87	A	176	GLN	0	0.025	0.036	22.366	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	177	ARG	1	0.899	0.880	20.371	-0.359	-0.359	0.000	0.000	0.000	0.000
89	A	178	GLU	-1	-0.954	-0.976	19.140	0.360	0.360	0.000	0.000	0.000	0.000
90	A	179	ILE	0	-0.020	-0.031	21.290	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	180	LEU	0	-0.069	0.049	24.240	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	181	ARG	1	0.967	0.988	17.360	-0.509	-0.509	0.000	0.000	0.000	0.000
93	A	182	GLN	0	-0.139	-0.057	23.559	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	183	PHE	0	0.030	-0.020	25.067	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	184	ASN	0	-0.069	0.007	27.713	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	185	GLN	0	0.047	-0.002	25.554	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	186	THR	0	-0.053	0.008	25.508	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	187	VAL	0	0.021	0.027	27.882	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	231	MET	0	0.075	0.031	18.108	0.004	0.004	0.000	0.000	0.000	0.000
100	A	232	ARG	1	0.917	0.949	19.570	-0.094	-0.094	0.000	0.000	0.000	0.000
101	A	233	ARG	1	0.975	1.025	22.950	-0.103	-0.103	0.000	0.000	0.000	0.000
102	A	234	ASN	0	-0.004	-0.036	25.466	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	235	ARG	1	0.972	0.966	27.607	-0.078	-0.078	0.000	0.000	0.000	0.000
104	A	236	PHE	0	-0.038	0.010	31.184	0.002	0.002	0.000	0.000	0.000	0.000
105	A	237	LYS	1	0.914	0.955	34.111	-0.094	-0.094	0.000	0.000	0.000	0.000
106	A	238	TRP	0	0.082	0.056	36.159	0.006	0.006	0.000	0.000	0.000	0.000
107	A	239	GLY	0	0.048	0.036	39.137	0.000	0.000	0.000	0.000	0.000	0.000
108	A	240	PRO	0	-0.010	-0.028	39.649	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	241	ALA	0	0.098	0.030	41.575	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	242	SER	0	-0.057	-0.050	40.463	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	243	GLN	0	0.038	-0.016	42.773	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	244	GLN	0	-0.064	0.011	45.128	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	245	ILE	0	0.003	0.014	46.082	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	246	LEU	0	0.036	-0.002	44.971	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	247	TYR	0	-0.012	-0.013	47.372	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	248	GLN	0	0.020	0.004	51.120	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	249	ALA	0	-0.002	-0.023	51.549	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	250	TYR	0	-0.080	-0.018	52.209	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	251	ASP	-1	-0.980	-0.972	54.026	0.042	0.042	0.000	0.000	0.000	0.000
120	A	252	ARG	1	0.973	1.001	53.894	-0.051	-0.051	0.000	0.000	0.000	0.000
121	A	253	GLN	0	0.012	-0.013	56.146	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	254	LYS	1	1.020	1.020	55.297	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	255	ASN	0	-0.053	-0.034	54.441	0.001	0.001	0.000	0.000	0.000	0.000
124	A	256	PRO	0	0.077	0.067	51.479	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	257	SER	0	-0.052	0.002	52.484	0.001	0.001	0.000	0.000	0.000	0.000
126	A	258	LYS	1	0.989	0.974	47.052	-0.054	-0.054	0.000	0.000	0.000	0.000
127	A	259	GLU	-1	-0.894	-0.926	49.655	0.051	0.051	0.000	0.000	0.000	0.000
128	A	260	GLU	-1	-0.874	-0.961	50.513	0.052	0.052	0.000	0.000	0.000	0.000
129	A	261	ARG	1	0.917	0.918	47.768	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	262	GLU	-1	-0.917	-0.970	45.828	0.065	0.065	0.000	0.000	0.000	0.000
131	A	263	ALA	0	0.056	0.071	46.326	0.004	0.004	0.000	0.000	0.000	0.000
132	A	264	LEU	0	-0.023	-0.029	46.710	0.004	0.004	0.000	0.000	0.000	0.000
133	A	265	VAL	0	-0.117	-0.029	41.249	0.004	0.004	0.000	0.000	0.000	0.000
134	A	266	GLU	-1	-0.883	-0.968	42.173	0.092	0.092	0.000	0.000	0.000	0.000
135	A	267	GLU	-1	-0.985	-0.978	43.821	0.069	0.069	0.000	0.000	0.000	0.000
136	A	268	CYS	0	0.004	0.016	41.705	0.002	0.002	0.000	0.000	0.000	0.000
137	A	269	ASN	0	0.099	0.041	38.471	0.008	0.008	0.000	0.000	0.000	0.000
138	A	270	ARG	1	0.957	1.006	39.176	-0.076	-0.076	0.000	0.000	0.000	0.000
139	A	271	ALA	0	-0.002	0.001	40.749	0.005	0.005	0.000	0.000	0.000	0.000
140	A	272	GLU	-1	-0.808	-0.894	36.980	0.110	0.110	0.000	0.000	0.000	0.000
141	A	273	CYS	0	-0.023	-0.028	36.736	0.011	0.011	0.000	0.000	0.000	0.000
142	A	274	LEU	0	0.057	0.044	37.725	0.004	0.004	0.000	0.000	0.000	0.000
143	A	275	GLN	0	-0.133	-0.070	36.611	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	276	ARG	1	0.779	0.899	31.953	-0.139	-0.139	0.000	0.000	0.000	0.000
145	A	277	GLY	0	-0.036	-0.019	34.284	0.010	0.010	0.000	0.000	0.000	0.000
146	A	278	VAL	0	-0.048	-0.012	33.003	0.009	0.009	0.000	0.000	0.000	0.000
147	A	279	SER	0	0.112	0.107	35.848	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	280	PRO	0	-0.014	-0.018	37.111	0.002	0.002	0.000	0.000	0.000	0.000
149	A	281	SER	0	-0.112	-0.106	36.729	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	282	LYN	0	0.114	0.022	28.049	0.005	0.005	0.000	0.000	0.000	0.000
151	A	283	ALA	0	0.081	0.049	33.685	0.008	0.008	0.000	0.000	0.000	0.000
152	A	284	HIS	0	-0.032	-0.032	29.797	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	285	GLY	0	0.030	0.018	29.424	0.008	0.008	0.000	0.000	0.000	0.000
154	A	286	LEU	0	-0.035	-0.006	29.352	0.010	0.010	0.000	0.000	0.000	0.000
155	A	287	GLY	0	-0.002	0.016	28.949	0.002	0.002	0.000	0.000	0.000	0.000
156	A	288	SER	0	0.014	-0.055	28.712	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	289	ASN	0	-0.116	-0.024	30.455	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	290	LEU	0	0.020	0.026	32.735	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	291	VAL	0	-0.016	0.002	34.662	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	292	THR	0	0.050	-0.011	37.240	0.001	0.001	0.000	0.000	0.000	0.000
161	A	293	GLU	-1	-0.724	-0.836	40.118	0.076	0.076	0.000	0.000	0.000	0.000
162	A	294	VAL	0	0.075	0.007	40.378	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	295	ARG	1	0.824	0.920	33.485	-0.103	-0.103	0.000	0.000	0.000	0.000
164	A	296	VAL	0	0.096	0.030	41.247	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	297	TYR	0	-0.098	-0.026	44.339	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	298	ASN	0	-0.094	-0.061	41.599	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	299	TRP	0	-0.045	-0.037	43.707	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	300	PHE	0	-0.016	0.047	45.716	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	301	ALA	0	0.103	-0.006	47.927	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	302	ASN	0	-0.057	-0.019	44.355	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	303	ARG	1	0.936	0.943	47.077	-0.045	-0.045	0.000	0.000	0.000	0.000
172	A	304	ARG	1	0.765	0.909	50.465	-0.042	-0.042	0.000	0.000	0.000	0.000
173	A	305	LYS	1	0.899	0.902	47.008	-0.039	-0.039	0.000	0.000	0.000	0.000
174	A	306	GLU	-1	-0.910	-0.923	48.250	0.042	0.042	0.000	0.000	0.000	0.000
175	A	307	GLU	-1	-0.925	-0.953	52.222	0.031	0.031	0.000	0.000	0.000	0.000
176	A	308	ALA	0	-0.048	-0.010	55.262	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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