FMO DATABASE

FMODB ID: VRV11

Calculation Name: 1P7N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P7N

Chain ID: A

ChEMBL ID:

UniProt ID: P03322

Base Structure: X-ray

Registration Date: 2023-03-13

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	-1545035.967944
FMO2-HF: Nuclear repulsion	1479451.005899
FMO2-HF: Total energy	-65584.962046
FMO2-MP2: Total energy	-65776.552549

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:-28:GLY)

Summations of interaction energy for fragment #1(A:-28:GLY)

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.
-0.263	1.14	0.007	-0.591	-0.82	-0.001

Interaction energy analysis for fragmet #1(A:-28:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.011

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	-26	THR	0	0.041	0.026	3.482	0.809	1.888	0.006	-0.421	-0.665	0.000
4	A	-25	SER	0	-0.032	-0.011	5.662	0.657	0.657	0.000	0.000	0.000	0.000
5	A	-24	PRO	0	-0.037	-0.013	7.615	0.185	0.185	0.000	0.000	0.000	0.000
6	A	-23	GLY	0	0.081	0.030	9.106	0.185	0.185	0.000	0.000	0.000	0.000
7	A	-22	PRO	0	-0.028	-0.013	7.640	-0.247	-0.247	0.000	0.000	0.000	0.000
8	A	-21	ALA	0	-0.015	0.012	7.962	0.259	0.259	0.000	0.000	0.000	0.000
9	A	-20	LEU	0	-0.001	-0.002	8.343	0.211	0.211	0.000	0.000	0.000	0.000
10	A	-19	THR	0	0.009	-0.003	9.102	-0.243	-0.243	0.000	0.000	0.000	0.000
11	A	-18	ASP	-1	-0.788	-0.911	6.876	-2.069	-2.069	0.000	0.000	0.000	0.000
12	A	-17	TRP	0	0.014	-0.018	8.888	0.162	0.162	0.000	0.000	0.000	0.000
13	A	-16	ALA	0	-0.029	-0.005	7.671	0.181	0.181	0.000	0.000	0.000	0.000
14	A	-15	ARG	1	0.976	0.996	7.005	1.672	1.672	0.000	0.000	0.000	0.000
15	A	-14	VAL	0	-0.008	0.013	10.574	0.141	0.141	0.000	0.000	0.000	0.000
16	A	-13	ARG	1	0.889	0.939	13.004	0.406	0.406	0.000	0.000	0.000	0.000
17	A	-12	GLU	-1	-0.928	-0.990	10.338	-0.415	-0.415	0.000	0.000	0.000	0.000
18	A	-11	GLU	-1	-0.922	-0.943	14.371	-0.353	-0.353	0.000	0.000	0.000	0.000
19	A	-10	LEU	0	-0.034	-0.034	16.515	0.047	0.047	0.000	0.000	0.000	0.000
20	A	-9	ALA	0	0.005	0.019	17.587	0.031	0.031	0.000	0.000	0.000	0.000
21	A	-8	SER	0	-0.105	-0.017	18.324	0.031	0.031	0.000	0.000	0.000	0.000
22	A	-7	THR	0	-0.051	-0.059	20.231	0.006	0.006	0.000	0.000	0.000	0.000
23	A	-6	GLY	0	0.003	0.015	22.929	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	-5	PRO	0	0.015	-0.012	24.507	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	-4	PRO	0	-0.020	0.002	26.467	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	-3	VAL	0	0.021	0.028	24.123	0.004	0.004	0.000	0.000	0.000	0.000
27	A	-2	VAL	0	0.033	-0.001	21.489	0.001	0.001	0.000	0.000	0.000	0.000
28	A	-1	ALA	0	0.004	0.036	16.795	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	0	MET	0	-0.076	-0.063	18.388	0.001	0.001	0.000	0.000	0.000	0.000
30	A	1	PRO	0	0.024	0.039	15.287	0.016	0.016	0.000	0.000	0.000	0.000
31	A	2	VAL	0	0.011	-0.026	16.003	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	3	VAL	0	-0.048	-0.014	10.549	-0.049	-0.049	0.000	0.000	0.000	0.000
33	A	4	ILE	0	0.000	-0.003	11.252	0.035	0.035	0.000	0.000	0.000	0.000
34	A	5	LYS	1	0.950	0.982	6.756	0.502	0.502	0.000	0.000	0.000	0.000
35	A	6	THR	0	0.031	0.033	8.190	0.118	0.118	0.000	0.000	0.000	0.000
36	A	7	GLU	-1	-0.970	-1.011	3.785	-2.567	-2.243	0.001	-0.170	-0.155	-0.001
37	A	8	GLY	0	-0.004	-0.002	5.693	0.166	0.166	0.000	0.000	0.000	0.000
38	A	9	PRO	0	-0.018	-0.006	6.499	-0.140	-0.140	0.000	0.000	0.000	0.000
39	A	10	ALA	0	0.029	0.017	9.794	0.081	0.081	0.000	0.000	0.000	0.000
40	A	11	TRP	0	-0.007	-0.004	12.239	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	12	THR	0	-0.009	-0.013	13.406	0.066	0.066	0.000	0.000	0.000	0.000
42	A	13	PRO	0	-0.010	0.008	14.055	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	14	LEU	0	0.039	0.012	17.019	0.019	0.019	0.000	0.000	0.000	0.000
44	A	15	GLU	-1	-0.824	-0.910	20.303	0.059	0.059	0.000	0.000	0.000	0.000
45	A	16	PRO	0	0.027	0.002	21.432	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	17	LYS	1	0.985	0.982	24.703	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	18	LEU	0	0.016	0.002	22.622	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	19	ILE	0	0.031	0.016	23.936	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	20	THR	0	-0.084	-0.045	27.296	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	21	ARG	1	0.973	1.004	28.004	-0.091	-0.091	0.000	0.000	0.000	0.000
51	A	22	LEU	0	0.032	0.045	28.794	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	23	ALA	0	0.015	0.002	31.095	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	24	ASP	-1	-0.933	-0.972	33.458	0.039	0.039	0.000	0.000	0.000	0.000
54	A	25	THR	0	-0.102	-0.060	33.205	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	26	VAL	0	-0.025	-0.028	33.845	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	27	ARG	1	0.891	0.953	36.562	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	28	THR	0	-0.031	-0.033	38.603	0.000	0.000	0.000	0.000	0.000	0.000
58	A	29	LYS	1	0.862	0.945	38.439	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	30	GLY	0	0.043	0.044	40.441	0.001	0.001	0.000	0.000	0.000	0.000
60	A	31	LEU	0	0.050	0.024	36.752	0.002	0.002	0.000	0.000	0.000	0.000
61	A	32	ARG	1	0.884	0.961	38.593	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	33	SER	0	-0.009	0.009	39.259	0.003	0.003	0.000	0.000	0.000	0.000
63	A	34	PRO	0	0.065	0.010	38.081	0.003	0.003	0.000	0.000	0.000	0.000
64	A	35	ILE	0	0.020	0.019	35.150	0.005	0.005	0.000	0.000	0.000	0.000
65	A	36	THR	0	0.034	0.027	34.179	0.006	0.006	0.000	0.000	0.000	0.000
66	A	37	MET	0	-0.028	0.009	32.636	0.002	0.002	0.000	0.000	0.000	0.000
67	A	38	ALA	0	0.012	0.002	32.108	0.006	0.006	0.000	0.000	0.000	0.000
68	A	39	GLU	-1	-0.847	-0.940	29.374	0.092	0.092	0.000	0.000	0.000	0.000
69	A	40	VAL	0	-0.040	-0.015	28.431	0.006	0.006	0.000	0.000	0.000	0.000
70	A	41	GLU	-1	-0.876	-0.979	27.591	0.118	0.118	0.000	0.000	0.000	0.000
71	A	42	ALA	0	-0.009	0.011	25.889	0.011	0.011	0.000	0.000	0.000	0.000
72	A	43	LEU	0	-0.027	0.034	22.752	0.018	0.018	0.000	0.000	0.000	0.000
73	A	44	MET	0	-0.090	-0.031	23.184	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	45	SER	0	-0.005	-0.042	22.475	0.004	0.004	0.000	0.000	0.000	0.000
75	A	46	SER	0	-0.045	-0.018	17.525	0.033	0.033	0.000	0.000	0.000	0.000
76	A	47	PRO	0	-0.027	-0.022	17.033	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	48	LEU	0	0.043	0.023	17.943	0.010	0.010	0.000	0.000	0.000	0.000
78	A	49	LEU	0	0.014	0.015	16.405	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	50	PRO	0	0.009	0.000	20.147	0.000	0.000	0.000	0.000	0.000	0.000
80	A	51	HIS	0	0.015	-0.005	21.954	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	52	ASP	-1	-0.848	-0.923	19.619	0.063	0.063	0.000	0.000	0.000	0.000
82	A	53	VAL	0	-0.042	0.000	23.114	0.000	0.000	0.000	0.000	0.000	0.000
83	A	54	THR	0	0.003	0.003	25.556	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	55	ASN	0	-0.024	-0.021	25.330	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	56	LEU	0	-0.013	0.008	25.746	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	57	MET	0	0.011	-0.012	27.803	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	58	ARG	1	0.916	0.962	30.775	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	59	VAL	0	-0.063	-0.027	29.451	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	60	ILE	0	-0.029	-0.011	30.709	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	61	LEU	0	-0.020	-0.001	33.688	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	62	GLY	0	0.025	0.034	35.882	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	63	PRO	0	-0.021	-0.044	37.931	0.001	0.001	0.000	0.000	0.000	0.000
93	A	64	ALA	0	0.034	0.010	39.479	0.000	0.000	0.000	0.000	0.000	0.000
94	A	65	PRO	0	0.037	0.020	38.638	0.000	0.000	0.000	0.000	0.000	0.000
95	A	66	TYR	0	0.023	0.020	31.185	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	67	ALA	0	0.034	0.025	36.234	0.001	0.001	0.000	0.000	0.000	0.000
97	A	68	LEU	0	0.045	0.027	38.337	0.001	0.001	0.000	0.000	0.000	0.000
98	A	69	TRP	0	-0.015	-0.005	29.272	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	70	MET	0	-0.030	-0.024	33.096	0.002	0.002	0.000	0.000	0.000	0.000
100	A	71	ASP	-1	-0.894	-0.948	35.025	0.022	0.022	0.000	0.000	0.000	0.000
101	A	72	ALA	0	-0.033	-0.025	36.460	0.001	0.001	0.000	0.000	0.000	0.000
102	A	73	TRP	0	-0.025	-0.032	26.787	0.001	0.001	0.000	0.000	0.000	0.000
103	A	74	GLY	0	0.011	0.002	32.432	0.002	0.002	0.000	0.000	0.000	0.000
104	A	75	VAL	0	0.018	0.013	34.175	0.000	0.000	0.000	0.000	0.000	0.000
105	A	76	GLN	0	-0.007	-0.019	32.305	0.005	0.005	0.000	0.000	0.000	0.000
106	A	77	LEU	0	0.002	-0.003	27.826	0.003	0.003	0.000	0.000	0.000	0.000
107	A	78	GLN	0	-0.043	-0.024	31.393	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	79	THR	0	-0.056	-0.004	33.470	0.000	0.000	0.000	0.000	0.000	0.000
109	A	80	VAL	0	0.038	0.010	27.589	0.003	0.003	0.000	0.000	0.000	0.000
110	A	81	ILE	0	-0.015	-0.010	29.623	0.000	0.000	0.000	0.000	0.000	0.000
111	A	82	ALA	0	0.007	0.031	31.612	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	83	ALA	0	0.012	0.006	30.432	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	84	ALA	0	0.014	0.021	28.482	0.003	0.003	0.000	0.000	0.000	0.000
114	A	85	THR	0	-0.017	-0.031	29.438	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	86	ARG	1	0.751	0.862	32.357	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	87	ASP	-1	-0.707	-0.840	28.991	0.069	0.069	0.000	0.000	0.000	0.000
117	A	88	PRO	0	-0.082	-0.051	28.513	0.000	0.000	0.000	0.000	0.000	0.000
118	A	89	ARG	1	0.924	0.939	25.326	-0.066	-0.066	0.000	0.000	0.000	0.000
119	A	90	HIS	0	0.041	0.059	24.917	0.014	0.014	0.000	0.000	0.000	0.000
120	A	91	PRO	0	0.047	0.006	21.139	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	92	ALA	0	-0.028	-0.015	21.115	0.002	0.002	0.000	0.000	0.000	0.000
122	A	93	ASN	0	-0.035	-0.010	23.117	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	94	GLY	0	-0.009	-0.009	20.690	0.011	0.011	0.000	0.000	0.000	0.000
124	A	95	GLN	0	-0.041	-0.014	19.282	0.005	0.005	0.000	0.000	0.000	0.000
125	A	96	GLY	0	0.010	0.009	22.211	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	97	ARG	1	0.951	0.957	24.328	0.020	0.020	0.000	0.000	0.000	0.000
127	A	98	GLY	0	0.030	0.012	26.892	0.004	0.004	0.000	0.000	0.000	0.000
128	A	99	GLU	-1	-0.890	-0.918	20.897	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	100	ARG	1	0.922	0.959	24.136	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	101	THR	0	0.017	-0.001	24.188	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	102	ASN	0	0.039	0.031	26.420	0.000	0.000	0.000	0.000	0.000	0.000
132	A	103	LEU	0	0.088	0.024	28.251	0.001	0.001	0.000	0.000	0.000	0.000
133	A	104	ASN	0	0.056	0.003	29.325	0.004	0.004	0.000	0.000	0.000	0.000
134	A	105	ARG	1	0.716	0.845	20.602	0.003	0.003	0.000	0.000	0.000	0.000
135	A	106	LEU	0	0.021	0.010	24.636	0.001	0.001	0.000	0.000	0.000	0.000
136	A	107	LYS	1	0.964	0.988	25.851	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	108	GLY	0	-0.004	-0.001	24.467	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	109	LEU	0	-0.040	-0.043	25.272	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	110	ALA	0	-0.034	-0.023	25.159	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	111	ASP	-1	-0.868	-0.940	26.324	-0.065	-0.065	0.000	0.000	0.000	0.000
141	A	112	GLY	0	0.048	0.031	23.865	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	113	MET	0	-0.090	-0.017	21.533	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	114	VAL	0	0.031	0.029	23.744	0.005	0.005	0.000	0.000	0.000	0.000
144	A	115	GLY	0	-0.010	-0.002	26.315	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	116	ASN	0	-0.022	-0.015	20.936	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	117	PRO	0	0.038	0.018	19.445	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	118	GLN	0	0.068	0.035	14.625	0.038	0.038	0.000	0.000	0.000	0.000
148	A	119	GLY	0	0.004	-0.002	16.588	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	120	GLN	0	-0.018	-0.038	18.451	0.013	0.013	0.000	0.000	0.000	0.000
150	A	121	ALA	0	-0.007	0.000	13.762	0.015	0.015	0.000	0.000	0.000	0.000
151	A	122	ALA	0	-0.022	0.001	14.003	0.008	0.008	0.000	0.000	0.000	0.000
152	A	123	LEU	0	-0.042	-0.017	15.050	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	124	LEU	0	-0.073	-0.030	18.026	0.010	0.010	0.000	0.000	0.000	0.000
154	A	125	ARG	1	0.939	0.966	16.528	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	126	PRO	0	0.069	0.016	14.043	0.003	0.003	0.000	0.000	0.000	0.000
156	A	127	GLY	0	0.018	0.007	16.708	0.003	0.003	0.000	0.000	0.000	0.000
157	A	128	GLU	-1	-0.752	-0.847	20.064	0.022	0.022	0.000	0.000	0.000	0.000
158	A	129	LEU	0	0.028	0.028	15.892	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	130	VAL	0	0.012	0.019	19.398	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	131	ALA	0	-0.004	0.008	21.757	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	132	ILE	0	-0.011	0.002	21.854	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	133	THR	0	0.052	0.006	21.880	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	134	ALA	0	0.030	0.034	24.460	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	135	SER	0	-0.012	-0.027	26.951	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	136	ALA	0	-0.023	-0.005	27.035	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	137	LEU	0	0.058	0.018	27.269	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	138	GLN	0	-0.041	-0.023	29.763	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	139	ALA	0	0.022	0.011	32.615	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	140	PHE	0	0.022	0.010	32.032	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	141	ARG	1	0.900	0.955	30.866	-0.100	-0.100	0.000	0.000	0.000	0.000
171	A	142	GLU	-1	-0.929	-0.969	36.034	0.051	0.051	0.000	0.000	0.000	0.000
172	A	143	VAL	0	-0.009	-0.009	37.136	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	144	ALA	0	-0.009	0.004	37.044	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	145	ARG	1	0.869	0.913	39.052	-0.055	-0.055	0.000	0.000	0.000	0.000
175	A	146	LEU	0	-0.072	-0.021	41.647	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	147	ALA	0	0.015	0.004	42.242	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-28:GLY)