FMO DATABASE

FMODB ID: GN8K1

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	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	-1545299.217243
FMO2-HF: Nuclear repulsion	1479711.984646
FMO2-HF: Total energy	-65587.232597
FMO2-MP2: Total energy	-65778.355934

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.
-7.337	-5.626	3.426	-2.314	-2.823	-0.027

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 : 0.050 / q_NPA : 0.021

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	0.018	0.016	3.605	0.602	1.586	0.006	-0.380	-0.611	0.001
4	A	-25	SER	0	0.015	-0.003	5.921	0.386	0.481	-0.001	-0.005	-0.088	0.000
5	A	-24	PRO	0	-0.020	-0.008	7.802	0.153	0.153	0.000	0.000	0.000	0.000
6	A	-23	GLY	0	0.043	0.022	9.191	0.183	0.183	0.000	0.000	0.000	0.000
7	A	-22	PRO	0	-0.048	-0.016	7.132	-0.128	-0.128	0.000	0.000	0.000	0.000
8	A	-21	ALA	0	0.001	0.014	7.597	0.228	0.228	0.000	0.000	0.000	0.000
9	A	-20	LEU	0	-0.014	-0.001	7.975	0.191	0.191	0.000	0.000	0.000	0.000
10	A	-19	THR	0	0.006	-0.005	8.518	-0.212	-0.212	0.000	0.000	0.000	0.000
11	A	-18	ASP	-1	-0.753	-0.865	6.891	-2.020	-2.020	0.000	0.000	0.000	0.000
12	A	-17	TRP	0	0.022	-0.017	8.776	0.164	0.164	0.000	0.000	0.000	0.000
13	A	-16	ALA	0	-0.025	-0.005	7.137	0.158	0.158	0.000	0.000	0.000	0.000
14	A	-15	ARG	1	0.911	0.936	5.332	1.707	1.707	0.000	0.000	0.000	0.000
15	A	-14	VAL	0	-0.009	0.010	10.305	0.139	0.139	0.000	0.000	0.000	0.000
16	A	-13	ARG	1	0.822	0.898	12.118	0.468	0.468	0.000	0.000	0.000	0.000
17	A	-12	GLU	-1	-0.925	-0.978	9.306	-0.503	-0.503	0.000	0.000	0.000	0.000
18	A	-11	GLU	-1	-0.911	-0.949	13.714	-0.286	-0.286	0.000	0.000	0.000	0.000
19	A	-10	LEU	0	-0.014	-0.014	16.064	0.048	0.048	0.000	0.000	0.000	0.000
20	A	-9	ALA	0	-0.048	-0.023	16.912	0.030	0.030	0.000	0.000	0.000	0.000
21	A	-8	SER	0	-0.082	-0.035	17.849	0.036	0.036	0.000	0.000	0.000	0.000
22	A	-7	THR	0	-0.025	-0.010	19.676	0.028	0.028	0.000	0.000	0.000	0.000
23	A	-6	GLY	0	0.031	0.016	22.414	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	-5	PRO	0	-0.004	-0.023	24.814	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	-4	PRO	0	-0.045	-0.016	26.214	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	-3	VAL	0	0.009	0.001	23.646	0.004	0.004	0.000	0.000	0.000	0.000
27	A	-2	VAL	0	0.052	0.054	20.965	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	-1	ALA	0	0.020	0.009	16.351	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	0	MET	0	-0.056	-0.018	18.185	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	1	PRO	0	0.043	0.032	14.751	0.011	0.011	0.000	0.000	0.000	0.000
31	A	2	VAL	0	0.023	-0.005	15.444	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	3	VAL	0	-0.048	-0.015	9.677	-0.055	-0.055	0.000	0.000	0.000	0.000
33	A	4	ILE	0	0.002	-0.002	11.486	0.005	0.005	0.000	0.000	0.000	0.000
34	A	5	LYS	1	0.869	0.931	5.172	1.449	1.449	0.000	0.000	0.000	0.000
35	A	6	THR	0	0.030	0.018	7.431	0.057	0.057	0.000	0.000	0.000	0.000
36	A	7	GLU	-1	-0.870	-0.931	2.091	-10.132	-9.500	3.421	-1.929	-2.124	-0.028
37	A	8	GLY	0	0.001	0.004	5.834	0.128	0.128	0.000	0.000	0.000	0.000
38	A	9	PRO	0	-0.006	-0.018	6.702	-0.127	-0.127	0.000	0.000	0.000	0.000
39	A	10	ALA	0	-0.005	0.015	9.819	0.057	0.057	0.000	0.000	0.000	0.000
40	A	11	TRP	0	-0.040	-0.029	12.131	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	12	THR	0	0.011	-0.004	13.507	0.054	0.054	0.000	0.000	0.000	0.000
42	A	13	PRO	0	-0.028	-0.004	14.210	-0.032	-0.032	0.000	0.000	0.000	0.000
43	A	14	LEU	0	0.031	0.011	17.103	0.013	0.013	0.000	0.000	0.000	0.000
44	A	15	GLU	-1	-0.787	-0.884	20.486	0.064	0.064	0.000	0.000	0.000	0.000
45	A	16	PRO	0	0.024	-0.006	21.591	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	17	LYS	1	0.912	0.946	24.255	-0.069	-0.069	0.000	0.000	0.000	0.000
47	A	18	LEU	0	0.021	0.022	22.936	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	19	ILE	0	0.026	0.016	24.049	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	20	THR	0	-0.076	-0.040	27.556	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	21	ARG	1	0.886	0.918	28.375	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	22	LEU	0	0.039	0.038	28.729	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	23	ALA	0	0.031	0.004	31.304	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	24	ASP	-1	-0.841	-0.911	33.528	0.035	0.035	0.000	0.000	0.000	0.000
54	A	25	THR	0	-0.063	-0.035	33.429	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	26	VAL	0	-0.014	-0.007	33.807	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	27	ARG	1	0.809	0.892	36.794	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	28	THR	0	-0.056	-0.037	38.908	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	29	LYS	1	0.863	0.938	38.422	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	30	GLY	0	0.065	0.051	40.436	0.000	0.000	0.000	0.000	0.000	0.000
60	A	31	LEU	0	0.022	0.017	36.661	0.003	0.003	0.000	0.000	0.000	0.000
61	A	32	ARG	1	0.864	0.914	38.516	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	33	SER	0	-0.036	0.002	38.673	0.002	0.002	0.000	0.000	0.000	0.000
63	A	34	PRO	0	0.037	0.001	37.877	0.003	0.003	0.000	0.000	0.000	0.000
64	A	35	ILE	0	0.005	0.011	35.556	0.005	0.005	0.000	0.000	0.000	0.000
65	A	36	THR	0	0.038	-0.002	34.323	0.005	0.005	0.000	0.000	0.000	0.000
66	A	37	MET	0	-0.038	0.001	32.544	0.001	0.001	0.000	0.000	0.000	0.000
67	A	38	ALA	0	0.034	0.016	32.121	0.005	0.005	0.000	0.000	0.000	0.000
68	A	39	GLU	-1	-0.800	-0.867	29.413	0.088	0.088	0.000	0.000	0.000	0.000
69	A	40	VAL	0	-0.008	-0.012	28.401	0.007	0.007	0.000	0.000	0.000	0.000
70	A	41	GLU	-1	-0.823	-0.916	27.654	0.093	0.093	0.000	0.000	0.000	0.000
71	A	42	ALA	0	-0.016	-0.002	26.038	0.011	0.011	0.000	0.000	0.000	0.000
72	A	43	LEU	0	-0.044	-0.007	22.911	0.015	0.015	0.000	0.000	0.000	0.000
73	A	44	MET	0	-0.055	-0.021	23.145	0.000	0.000	0.000	0.000	0.000	0.000
74	A	45	SER	0	-0.024	-0.015	22.403	0.007	0.007	0.000	0.000	0.000	0.000
75	A	46	SER	0	-0.031	-0.005	17.631	0.027	0.027	0.000	0.000	0.000	0.000
76	A	47	PRO	0	-0.022	-0.013	16.836	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	48	LEU	0	0.012	0.011	17.813	0.014	0.014	0.000	0.000	0.000	0.000
78	A	49	LEU	0	-0.003	0.005	16.660	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	50	PRO	0	0.008	-0.005	20.520	0.001	0.001	0.000	0.000	0.000	0.000
80	A	51	HIS	0	0.021	0.023	22.366	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	52	ASP	-1	-0.791	-0.891	19.740	0.065	0.065	0.000	0.000	0.000	0.000
82	A	53	VAL	0	-0.015	0.002	23.373	0.000	0.000	0.000	0.000	0.000	0.000
83	A	54	THR	0	-0.027	-0.028	25.930	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	55	ASN	0	-0.078	-0.052	26.144	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	56	LEU	0	0.024	0.018	25.576	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	57	MET	0	0.015	0.007	28.186	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	58	ARG	1	0.902	0.951	31.110	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	59	VAL	0	-0.057	-0.026	30.112	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	60	ILE	0	-0.022	-0.008	30.761	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	61	LEU	0	-0.045	-0.012	33.953	0.000	0.000	0.000	0.000	0.000	0.000
91	A	62	GLY	0	0.041	0.032	36.177	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	63	PRO	0	-0.013	-0.034	38.100	0.001	0.001	0.000	0.000	0.000	0.000
93	A	64	ALA	0	0.030	0.023	39.587	0.000	0.000	0.000	0.000	0.000	0.000
94	A	65	PRO	0	0.035	0.004	38.884	0.000	0.000	0.000	0.000	0.000	0.000
95	A	66	TYR	0	0.022	-0.001	32.300	0.000	0.000	0.000	0.000	0.000	0.000
96	A	67	ALA	0	0.019	0.012	36.458	0.000	0.000	0.000	0.000	0.000	0.000
97	A	68	LEU	0	0.031	0.011	38.698	0.000	0.000	0.000	0.000	0.000	0.000
98	A	69	TRP	0	-0.021	-0.017	29.353	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	70	MET	0	0.018	0.023	32.431	0.002	0.002	0.000	0.000	0.000	0.000
100	A	71	ASP	-1	-0.921	-0.942	35.152	0.015	0.015	0.000	0.000	0.000	0.000
101	A	72	ALA	0	-0.020	-0.012	36.569	0.001	0.001	0.000	0.000	0.000	0.000
102	A	73	TRP	0	0.005	-0.005	26.958	0.000	0.000	0.000	0.000	0.000	0.000
103	A	74	GLY	0	-0.016	-0.020	32.664	0.001	0.001	0.000	0.000	0.000	0.000
104	A	75	VAL	0	0.018	0.016	34.561	0.000	0.000	0.000	0.000	0.000	0.000
105	A	76	GLN	0	-0.002	-0.004	32.353	0.003	0.003	0.000	0.000	0.000	0.000
106	A	77	LEU	0	0.006	0.013	27.960	0.002	0.002	0.000	0.000	0.000	0.000
107	A	78	GLN	0	-0.043	-0.029	31.369	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	79	THR	0	-0.046	-0.025	33.231	0.000	0.000	0.000	0.000	0.000	0.000
109	A	80	VAL	0	0.024	0.018	27.095	0.001	0.001	0.000	0.000	0.000	0.000
110	A	81	ILE	0	-0.015	0.004	29.429	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	82	ALA	0	0.001	0.018	31.462	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	83	ALA	0	0.004	-0.006	30.286	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	84	ALA	0	-0.003	-0.003	27.785	0.001	0.001	0.000	0.000	0.000	0.000
114	A	85	THR	0	-0.034	-0.025	29.128	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	86	ARG	1	0.847	0.930	32.297	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	87	ASP	-1	-0.783	-0.887	28.127	0.046	0.046	0.000	0.000	0.000	0.000
117	A	88	PRO	0	-0.034	-0.022	28.406	0.000	0.000	0.000	0.000	0.000	0.000
118	A	89	ARG	1	0.920	0.947	24.903	-0.036	-0.036	0.000	0.000	0.000	0.000
119	A	90	HIS	0	0.072	0.058	24.243	0.009	0.009	0.000	0.000	0.000	0.000
120	A	91	PRO	0	0.032	0.000	21.065	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	92	ALA	0	-0.015	0.010	20.870	0.003	0.003	0.000	0.000	0.000	0.000
122	A	93	ASN	0	-0.038	-0.027	22.486	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	94	GLY	0	0.022	0.004	20.418	0.008	0.008	0.000	0.000	0.000	0.000
124	A	95	GLN	0	-0.050	-0.021	19.196	0.008	0.008	0.000	0.000	0.000	0.000
125	A	96	GLY	0	0.046	0.024	22.066	0.002	0.002	0.000	0.000	0.000	0.000
126	A	97	ARG	1	0.941	0.949	24.183	0.037	0.037	0.000	0.000	0.000	0.000
127	A	98	GLY	0	0.050	0.028	26.808	0.006	0.006	0.000	0.000	0.000	0.000
128	A	99	GLU	-1	-0.860	-0.899	20.231	-0.056	-0.056	0.000	0.000	0.000	0.000
129	A	100	ARG	1	0.806	0.893	23.809	0.013	0.013	0.000	0.000	0.000	0.000
130	A	101	THR	0	-0.005	-0.020	24.305	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	102	ASN	0	0.018	-0.003	26.519	0.001	0.001	0.000	0.000	0.000	0.000
132	A	103	LEU	0	0.072	0.019	28.168	0.002	0.002	0.000	0.000	0.000	0.000
133	A	104	ASN	0	0.030	0.018	29.399	0.006	0.006	0.000	0.000	0.000	0.000
134	A	105	ARG	1	0.762	0.839	20.339	0.018	0.018	0.000	0.000	0.000	0.000
135	A	106	LEU	0	0.000	0.000	24.743	0.003	0.003	0.000	0.000	0.000	0.000
136	A	107	LYS	1	0.964	0.980	26.167	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	108	GLY	0	-0.001	0.004	24.597	0.000	0.000	0.000	0.000	0.000	0.000
138	A	109	LEU	0	-0.041	-0.036	25.449	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	110	ALA	0	-0.016	-0.012	25.311	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	111	ASP	-1	-0.810	-0.912	26.517	-0.066	-0.066	0.000	0.000	0.000	0.000
141	A	112	GLY	0	-0.014	-0.001	23.229	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	113	MET	0	-0.081	-0.024	20.879	0.002	0.002	0.000	0.000	0.000	0.000
143	A	114	VAL	0	0.035	0.030	23.624	0.008	0.008	0.000	0.000	0.000	0.000
144	A	115	GLY	0	-0.013	-0.003	26.357	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	116	ASN	0	-0.026	-0.010	20.672	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	117	PRO	0	0.034	0.015	19.563	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	118	GLN	0	0.058	0.023	13.500	0.032	0.032	0.000	0.000	0.000	0.000
148	A	119	GLY	0	0.011	0.016	16.428	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	120	GLN	0	-0.021	-0.042	18.165	0.012	0.012	0.000	0.000	0.000	0.000
150	A	121	ALA	0	0.017	-0.001	14.183	0.009	0.009	0.000	0.000	0.000	0.000
151	A	122	ALA	0	-0.014	0.005	13.678	0.010	0.010	0.000	0.000	0.000	0.000
152	A	123	LEU	0	-0.026	-0.001	14.699	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	124	LEU	0	-0.055	-0.012	17.561	0.005	0.005	0.000	0.000	0.000	0.000
154	A	125	ARG	1	0.894	0.934	16.470	0.005	0.005	0.000	0.000	0.000	0.000
155	A	126	PRO	0	0.059	0.008	13.940	0.006	0.006	0.000	0.000	0.000	0.000
156	A	127	GLY	0	0.034	0.019	16.697	0.010	0.010	0.000	0.000	0.000	0.000
157	A	128	GLU	-1	-0.749	-0.811	20.240	0.004	0.004	0.000	0.000	0.000	0.000
158	A	129	LEU	0	0.050	0.029	16.089	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	130	VAL	0	0.003	0.018	19.116	0.001	0.001	0.000	0.000	0.000	0.000
160	A	131	ALA	0	0.016	0.008	21.471	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	132	ILE	0	-0.003	0.003	22.062	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	133	THR	0	0.017	0.002	21.772	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	134	ALA	0	0.024	0.014	24.376	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	135	SER	0	-0.002	-0.019	26.782	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	136	ALA	0	-0.024	-0.003	27.117	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	137	LEU	0	0.061	0.034	27.332	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	138	GLN	0	-0.002	0.005	29.764	0.000	0.000	0.000	0.000	0.000	0.000
168	A	139	ALA	0	0.028	0.015	32.377	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	140	PHE	0	0.018	-0.007	32.182	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	141	ARG	1	0.821	0.879	31.439	-0.085	-0.085	0.000	0.000	0.000	0.000
171	A	142	GLU	-1	-0.834	-0.900	35.740	0.042	0.042	0.000	0.000	0.000	0.000
172	A	143	VAL	0	-0.003	0.006	37.389	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	144	ALA	0	0.015	0.009	37.135	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	145	ARG	1	0.825	0.903	38.274	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	146	LEU	0	-0.028	-0.019	41.619	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	147	ALA	0	-0.040	-0.005	41.792	-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)