FMO DATABASE

FMODB ID: YY242

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	OptAll
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	-1842920.52899
FMO2-HF: Nuclear repulsion	1769848.985138
FMO2-HF: Total energy	-73071.543852
FMO2-MP2: Total energy	-73283.412268

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.
-11.505	-7.126	0.659	-1.89	-3.149	0.008

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 : 0.003 / q_NPA : -0.006

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	0.033	0.027	2.904	-2.328	0.412	0.364	-1.378	-1.727	0.007
4	A	93	LYS	1	0.951	0.962	2.849	-6.874	-5.552	0.296	-0.395	-1.223	0.001
5	A	94	GLU	-1	-0.932	-0.956	4.315	-0.858	-0.541	-0.001	-0.117	-0.199	0.000
6	A	95	LEU	0	0.042	0.009	6.376	-0.174	-0.174	0.000	0.000	0.000	0.000
7	A	96	GLN	0	-0.002	-0.001	7.218	0.044	0.044	0.000	0.000	0.000	0.000
8	A	97	ALA	0	-0.039	-0.011	8.458	-0.210	-0.210	0.000	0.000	0.000	0.000
9	A	98	LEU	0	-0.023	-0.014	10.188	-0.191	-0.191	0.000	0.000	0.000	0.000
10	A	99	ASN	0	-0.022	-0.002	12.028	-0.178	-0.178	0.000	0.000	0.000	0.000
11	A	100	THR	0	0.017	0.020	12.982	0.002	0.002	0.000	0.000	0.000	0.000
12	A	101	GLU	-1	-0.884	-0.946	15.336	0.364	0.364	0.000	0.000	0.000	0.000
13	A	102	GLU	-1	-0.768	-0.886	18.278	0.384	0.384	0.000	0.000	0.000	0.000
14	A	103	ALA	0	-0.044	-0.017	15.096	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	104	ALA	0	-0.004	0.003	17.065	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	105	GLU	-1	-0.810	-0.895	19.184	0.247	0.247	0.000	0.000	0.000	0.000
17	A	106	GLN	0	-0.044	-0.044	18.356	-0.045	-0.045	0.000	0.000	0.000	0.000
18	A	107	ARG	1	0.816	0.899	15.680	-0.416	-0.416	0.000	0.000	0.000	0.000
19	A	108	ALA	0	0.046	0.033	21.141	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	109	GLU	-1	-0.795	-0.862	24.575	0.136	0.136	0.000	0.000	0.000	0.000
21	A	110	VAL	0	-0.062	-0.043	22.164	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	111	ASP	-1	-0.911	-0.962	24.777	0.102	0.102	0.000	0.000	0.000	0.000
23	A	112	ARG	1	0.857	0.894	26.356	-0.142	-0.142	0.000	0.000	0.000	0.000
24	A	113	MET	0	-0.055	-0.034	27.744	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	114	LEU	0	-0.144	-0.067	25.434	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	115	SER	0	-0.022	-0.013	29.406	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	116	GLU	-1	-0.870	-0.908	32.431	0.087	0.087	0.000	0.000	0.000	0.000
28	A	117	ASP	-1	-0.798	-0.903	34.184	0.055	0.055	0.000	0.000	0.000	0.000
29	A	118	PRO	0	-0.002	-0.013	33.143	0.005	0.005	0.000	0.000	0.000	0.000
30	A	119	TRP	0	0.013	0.007	34.105	0.004	0.004	0.000	0.000	0.000	0.000
31	A	120	ARG	1	0.934	0.944	36.595	-0.076	-0.076	0.000	0.000	0.000	0.000
32	A	121	ALA	0	0.030	0.027	31.165	0.005	0.005	0.000	0.000	0.000	0.000
33	A	122	ALA	0	-0.025	-0.010	32.333	0.006	0.006	0.000	0.000	0.000	0.000
34	A	123	LYS	1	0.803	0.891	33.348	-0.057	-0.057	0.000	0.000	0.000	0.000
35	A	124	MET	0	0.033	0.045	32.373	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	125	ILE	0	0.013	0.017	28.247	0.004	0.004	0.000	0.000	0.000	0.000
37	A	126	LYS	1	0.878	0.934	31.198	-0.063	-0.063	0.000	0.000	0.000	0.000
38	A	127	GLY	0	0.029	0.017	33.928	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	128	TYR	0	0.060	0.026	27.414	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	129	MET	0	-0.022	-0.016	28.863	0.002	0.002	0.000	0.000	0.000	0.000
41	A	130	GLN	0	-0.053	-0.030	31.687	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	131	GLN	0	0.003	0.017	33.957	0.004	0.004	0.000	0.000	0.000	0.000
43	A	132	HIS	0	0.088	0.035	30.527	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	133	ASN	0	-0.031	0.000	32.271	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	134	ILE	0	0.017	0.013	26.878	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	135	PRO	0	-0.019	-0.017	28.016	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	136	GLN	0	0.035	0.002	27.725	0.003	0.003	0.000	0.000	0.000	0.000
48	A	137	ARG	1	0.861	0.909	23.744	-0.095	-0.095	0.000	0.000	0.000	0.000
49	A	138	GLU	-1	-0.797	-0.882	22.474	0.186	0.186	0.000	0.000	0.000	0.000
50	A	139	VAL	0	0.057	0.032	22.332	0.011	0.011	0.000	0.000	0.000	0.000
51	A	140	VAL	0	-0.036	0.009	22.555	0.003	0.003	0.000	0.000	0.000	0.000
52	A	141	ASP	-1	-0.832	-0.913	20.311	0.070	0.070	0.000	0.000	0.000	0.000
53	A	142	VAL	0	-0.038	-0.012	17.219	0.001	0.001	0.000	0.000	0.000	0.000
54	A	143	THR	0	-0.057	-0.054	17.786	0.009	0.009	0.000	0.000	0.000	0.000
55	A	144	GLY	0	0.042	0.039	19.894	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	145	LEU	0	-0.070	-0.042	20.670	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	146	ASN	0	0.066	0.036	24.371	0.002	0.002	0.000	0.000	0.000	0.000
58	A	147	GLN	0	0.059	0.018	27.326	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	148	SER	0	0.047	0.026	29.191	0.004	0.004	0.000	0.000	0.000	0.000
60	A	149	HIS	0	-0.027	-0.026	29.353	0.001	0.001	0.000	0.000	0.000	0.000
61	A	150	LEU	0	0.040	0.021	26.806	0.003	0.003	0.000	0.000	0.000	0.000
62	A	151	SER	0	-0.008	-0.007	30.246	0.005	0.005	0.000	0.000	0.000	0.000
63	A	152	GLN	0	0.028	0.018	33.471	0.003	0.003	0.000	0.000	0.000	0.000
64	A	153	HIS	0	-0.024	-0.020	30.377	0.007	0.007	0.000	0.000	0.000	0.000
65	A	154	LEU	0	0.022	0.012	30.771	0.002	0.002	0.000	0.000	0.000	0.000
66	A	155	ASN	0	-0.078	-0.036	33.743	0.004	0.004	0.000	0.000	0.000	0.000
67	A	156	LYS	1	0.929	0.941	37.352	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	157	GLY	0	0.070	0.046	36.958	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	158	THR	0	-0.048	-0.011	35.712	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	159	PRO	0	0.059	0.038	34.726	0.005	0.005	0.000	0.000	0.000	0.000
71	A	160	MET	0	-0.004	0.004	28.286	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	161	LYS	1	0.993	0.988	28.453	0.005	0.005	0.000	0.000	0.000	0.000
73	A	162	THR	0	0.092	0.032	26.728	0.002	0.002	0.000	0.000	0.000	0.000
74	A	163	GLN	0	0.087	0.059	20.043	0.020	0.020	0.000	0.000	0.000	0.000
75	A	164	LYS	1	0.883	0.947	22.064	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	165	ARG	1	0.919	0.960	24.724	-0.055	-0.055	0.000	0.000	0.000	0.000
77	A	166	ALA	0	0.074	0.047	22.541	0.012	0.012	0.000	0.000	0.000	0.000
78	A	167	ALA	0	-0.012	0.009	20.466	0.025	0.025	0.000	0.000	0.000	0.000
79	A	168	LEU	0	-0.014	-0.007	21.451	0.018	0.018	0.000	0.000	0.000	0.000
80	A	169	TYR	0	0.046	0.007	24.274	0.008	0.008	0.000	0.000	0.000	0.000
81	A	170	THR	0	0.019	-0.004	18.948	0.020	0.020	0.000	0.000	0.000	0.000
82	A	171	TRP	0	-0.036	-0.010	20.429	0.021	0.021	0.000	0.000	0.000	0.000
83	A	172	TYR	0	-0.017	-0.032	21.353	0.013	0.013	0.000	0.000	0.000	0.000
84	A	173	VAL	0	0.008	0.004	22.181	0.007	0.007	0.000	0.000	0.000	0.000
85	A	174	ARG	1	0.966	0.988	15.257	-0.374	-0.374	0.000	0.000	0.000	0.000
86	A	175	LYS	1	0.763	0.869	20.587	-0.212	-0.212	0.000	0.000	0.000	0.000
87	A	176	GLN	0	0.029	0.024	22.918	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	177	ARG	1	0.860	0.929	20.818	-0.296	-0.296	0.000	0.000	0.000	0.000
89	A	178	GLU	-1	-0.857	-0.921	20.002	0.267	0.267	0.000	0.000	0.000	0.000
90	A	179	ILE	0	0.000	-0.005	21.818	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	180	LEU	0	0.008	0.004	25.227	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	181	ARG	1	0.864	0.926	18.317	-0.408	-0.408	0.000	0.000	0.000	0.000
93	A	182	GLN	0	-0.055	-0.017	23.938	0.009	0.009	0.000	0.000	0.000	0.000
94	A	183	PHE	0	-0.016	-0.009	25.252	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	184	ASN	0	-0.055	-0.029	28.392	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	185	GLN	0	0.009	0.009	25.940	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	186	THR	0	-0.027	-0.011	24.791	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	187	VAL	0	-0.018	-0.044	27.768	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	231	MET	0	0.086	0.051	17.654	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	232	ARG	1	0.886	0.927	19.191	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	233	ARG	1	0.988	1.004	22.638	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	234	ASN	0	-0.024	-0.019	24.815	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	235	ARG	1	0.908	0.947	27.029	-0.061	-0.061	0.000	0.000	0.000	0.000
104	A	236	PHE	0	0.008	0.015	30.748	0.000	0.000	0.000	0.000	0.000	0.000
105	A	237	LYS	1	0.844	0.918	33.731	-0.081	-0.081	0.000	0.000	0.000	0.000
106	A	238	TRP	0	0.091	0.050	35.700	0.006	0.006	0.000	0.000	0.000	0.000
107	A	239	GLY	0	0.054	0.028	38.641	0.000	0.000	0.000	0.000	0.000	0.000
108	A	240	PRO	0	-0.037	-0.020	39.452	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	241	ALA	0	0.049	0.026	42.089	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	242	SER	0	0.000	-0.046	40.533	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	243	GLN	0	0.006	-0.001	43.329	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	244	GLN	0	-0.032	-0.004	45.120	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	245	ILE	0	0.057	0.024	45.384	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	246	LEU	0	-0.023	-0.007	44.347	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	247	TYR	0	0.004	-0.014	47.640	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	248	GLN	0	0.020	0.014	51.116	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	249	ALA	0	-0.023	-0.002	51.229	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	250	TYR	0	-0.109	-0.062	51.759	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	251	ASP	-1	-0.901	-0.952	53.846	0.033	0.033	0.000	0.000	0.000	0.000
120	A	252	ARG	1	0.831	0.904	53.428	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	253	GLN	0	-0.063	-0.052	55.839	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	254	LYS	1	1.083	1.044	55.065	-0.025	-0.025	0.000	0.000	0.000	0.000
123	A	255	ASN	0	-0.031	-0.021	54.164	0.001	0.001	0.000	0.000	0.000	0.000
124	A	256	PRO	0	0.070	0.060	51.283	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	257	SER	0	0.063	0.040	52.523	0.000	0.000	0.000	0.000	0.000	0.000
126	A	258	LYS	1	0.774	0.865	45.447	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	259	GLU	-1	-0.830	-0.905	49.533	0.043	0.043	0.000	0.000	0.000	0.000
128	A	260	GLU	-1	-0.795	-0.862	50.867	0.043	0.043	0.000	0.000	0.000	0.000
129	A	261	ARG	1	0.818	0.890	47.171	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	262	GLU	-1	-0.828	-0.931	45.995	0.055	0.055	0.000	0.000	0.000	0.000
131	A	263	ALA	0	0.032	0.029	46.483	0.003	0.003	0.000	0.000	0.000	0.000
132	A	264	LEU	0	0.027	0.002	47.434	0.003	0.003	0.000	0.000	0.000	0.000
133	A	265	VAL	0	-0.091	-0.038	41.507	0.002	0.002	0.000	0.000	0.000	0.000
134	A	266	GLU	-1	-0.799	-0.901	41.831	0.085	0.085	0.000	0.000	0.000	0.000
135	A	267	GLU	-1	-0.898	-0.927	44.115	0.061	0.061	0.000	0.000	0.000	0.000
136	A	268	CYS	0	-0.050	-0.023	41.923	0.001	0.001	0.000	0.000	0.000	0.000
137	A	269	ASN	0	-0.009	-0.013	38.659	0.007	0.007	0.000	0.000	0.000	0.000
138	A	270	ARG	1	0.880	0.936	39.448	-0.062	-0.062	0.000	0.000	0.000	0.000
139	A	271	ALA	0	0.020	0.017	41.292	0.003	0.003	0.000	0.000	0.000	0.000
140	A	272	GLU	-1	-0.797	-0.888	36.984	0.090	0.090	0.000	0.000	0.000	0.000
141	A	273	CYS	0	-0.046	-0.001	36.783	0.008	0.008	0.000	0.000	0.000	0.000
142	A	274	LEU	0	0.034	0.019	37.816	0.004	0.004	0.000	0.000	0.000	0.000
143	A	275	GLN	0	-0.098	-0.051	36.937	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	276	ARG	1	0.738	0.858	32.229	-0.118	-0.118	0.000	0.000	0.000	0.000
145	A	277	GLY	0	0.002	0.022	34.701	0.008	0.008	0.000	0.000	0.000	0.000
146	A	278	VAL	0	-0.029	-0.008	32.799	0.006	0.006	0.000	0.000	0.000	0.000
147	A	279	SER	0	0.040	0.017	36.206	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	280	PRO	0	0.038	0.001	37.282	0.003	0.003	0.000	0.000	0.000	0.000
149	A	281	SER	0	-0.043	-0.013	37.715	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	282	LYN	0	0.022	0.048	28.285	0.005	0.005	0.000	0.000	0.000	0.000
151	A	283	ALA	0	0.118	0.046	33.834	0.007	0.007	0.000	0.000	0.000	0.000
152	A	284	HIS	0	-0.020	-0.010	29.796	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	285	GLY	0	0.035	0.020	29.752	0.006	0.006	0.000	0.000	0.000	0.000
154	A	286	LEU	0	-0.025	-0.008	29.757	0.008	0.008	0.000	0.000	0.000	0.000
155	A	287	GLY	0	0.021	0.012	29.030	0.000	0.000	0.000	0.000	0.000	0.000
156	A	288	SER	0	-0.074	-0.049	28.198	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	289	ASN	0	-0.045	-0.044	30.210	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	290	LEU	0	0.034	0.051	33.239	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	291	VAL	0	-0.001	0.000	35.162	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	292	THR	0	0.059	0.020	37.416	0.001	0.001	0.000	0.000	0.000	0.000
161	A	293	GLU	-1	-0.735	-0.871	40.306	0.059	0.059	0.000	0.000	0.000	0.000
162	A	294	VAL	0	-0.020	-0.004	39.697	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	295	ARG	1	0.834	0.924	33.723	-0.086	-0.086	0.000	0.000	0.000	0.000
164	A	296	VAL	0	0.071	0.033	41.159	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	297	TYR	0	-0.024	-0.013	44.473	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	298	ASN	0	-0.044	-0.038	42.540	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	299	TRP	0	-0.058	-0.023	43.711	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	300	PHE	0	0.080	0.024	45.256	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	301	ALA	0	-0.014	-0.003	47.194	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	302	ASN	0	-0.085	-0.044	43.485	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	303	ARG	1	0.818	0.893	47.384	-0.034	-0.034	0.000	0.000	0.000	0.000
172	A	304	ARG	1	0.907	0.949	50.270	-0.033	-0.033	0.000	0.000	0.000	0.000
173	A	305	LYS	1	0.846	0.922	46.056	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	306	GLU	-1	-0.881	-0.920	47.521	0.030	0.030	0.000	0.000	0.000	0.000
175	A	307	GLU	-1	-0.843	-0.899	51.548	0.024	0.024	0.000	0.000	0.000	0.000
176	A	308	ALA	0	-0.075	-0.029	54.851	-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)