FMO DATABASE

FMODB ID: 145GZ

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	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	-1545024.564983
FMO2-HF: Nuclear repulsion	1479438.375251
FMO2-HF: Total energy	-65586.189732
FMO2-MP2: Total energy	-65777.553479

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.
-0.95	0.678	0.016	-0.682	-0.962	-0.002

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 : 0.038 / q_NPA : 0.014

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	0.032	0.028	3.577	0.730	1.748	0.001	-0.386	-0.633	0.000
4	A	-25	SER	0	-0.023	-0.003	5.771	0.536	0.536	0.000	0.000	0.000	0.000
5	A	-24	PRO	0	-0.036	-0.010	7.606	0.128	0.128	0.000	0.000	0.000	0.000
6	A	-23	GLY	0	0.080	0.030	9.110	0.154	0.154	0.000	0.000	0.000	0.000
7	A	-22	PRO	0	-0.033	-0.015	7.642	-0.232	-0.232	0.000	0.000	0.000	0.000
8	A	-21	ALA	0	-0.019	0.009	7.953	0.224	0.224	0.000	0.000	0.000	0.000
9	A	-20	LEU	0	-0.004	-0.001	8.335	0.187	0.187	0.000	0.000	0.000	0.000
10	A	-19	THR	0	0.011	-0.002	9.096	-0.196	-0.196	0.000	0.000	0.000	0.000
11	A	-18	ASP	-1	-0.772	-0.885	7.031	-1.619	-1.619	0.000	0.000	0.000	0.000
12	A	-17	TRP	0	0.014	-0.018	8.762	0.170	0.170	0.000	0.000	0.000	0.000
13	A	-16	ALA	0	-0.026	-0.007	7.568	0.158	0.158	0.000	0.000	0.000	0.000
14	A	-15	ARG	1	0.934	0.950	5.871	1.209	1.209	0.000	0.000	0.000	0.000
15	A	-14	VAL	0	-0.008	0.010	10.581	0.112	0.112	0.000	0.000	0.000	0.000
16	A	-13	ARG	1	0.850	0.914	12.771	0.348	0.348	0.000	0.000	0.000	0.000
17	A	-12	GLU	-1	-0.905	-0.976	10.166	-0.238	-0.238	0.000	0.000	0.000	0.000
18	A	-11	GLU	-1	-0.930	-0.951	14.465	-0.223	-0.223	0.000	0.000	0.000	0.000
19	A	-10	LEU	0	-0.018	-0.025	16.560	0.034	0.034	0.000	0.000	0.000	0.000
20	A	-9	ALA	0	0.011	0.023	17.632	0.022	0.022	0.000	0.000	0.000	0.000
21	A	-8	SER	0	-0.112	-0.026	18.388	0.024	0.024	0.000	0.000	0.000	0.000
22	A	-7	THR	0	-0.043	-0.054	20.301	0.009	0.009	0.000	0.000	0.000	0.000
23	A	-6	GLY	0	0.003	0.016	22.983	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	-5	PRO	0	0.017	-0.008	24.510	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	-4	PRO	0	-0.028	-0.007	26.427	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	-3	VAL	0	0.016	0.026	23.976	0.002	0.002	0.000	0.000	0.000	0.000
27	A	-2	VAL	0	0.030	-0.002	21.553	0.003	0.003	0.000	0.000	0.000	0.000
28	A	-1	ALA	0	0.033	0.044	16.861	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	0	MET	0	-0.095	-0.065	18.285	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	1	PRO	0	0.039	0.046	15.035	0.010	0.010	0.000	0.000	0.000	0.000
31	A	2	VAL	0	0.016	-0.019	16.082	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	3	VAL	0	-0.043	-0.010	10.276	-0.046	-0.046	0.000	0.000	0.000	0.000
33	A	4	ILE	0	0.004	0.001	11.973	0.029	0.029	0.000	0.000	0.000	0.000
34	A	5	LYS	1	0.872	0.932	6.236	0.805	0.805	0.000	0.000	0.000	0.000
35	A	6	THR	0	0.031	0.027	8.357	0.076	0.076	0.000	0.000	0.000	0.000
36	A	7	GLU	-1	-0.906	-0.962	3.417	-3.492	-2.882	0.015	-0.296	-0.329	-0.002
37	A	8	GLY	0	0.005	0.000	5.703	0.152	0.152	0.000	0.000	0.000	0.000
38	A	9	PRO	0	-0.011	-0.001	6.532	-0.075	-0.075	0.000	0.000	0.000	0.000
39	A	10	ALA	0	0.024	0.012	9.797	0.070	0.070	0.000	0.000	0.000	0.000
40	A	11	TRP	0	-0.017	-0.001	12.118	0.010	0.010	0.000	0.000	0.000	0.000
41	A	12	THR	0	-0.009	-0.012	13.411	0.046	0.046	0.000	0.000	0.000	0.000
42	A	13	PRO	0	-0.008	0.009	14.000	-0.025	-0.025	0.000	0.000	0.000	0.000
43	A	14	LEU	0	0.032	0.008	17.023	0.017	0.017	0.000	0.000	0.000	0.000
44	A	15	GLU	-1	-0.814	-0.911	20.083	0.036	0.036	0.000	0.000	0.000	0.000
45	A	16	PRO	0	0.040	0.005	21.427	0.000	0.000	0.000	0.000	0.000	0.000
46	A	17	LYS	1	0.956	0.975	24.546	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	18	LEU	0	0.025	0.007	22.671	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	19	ILE	0	0.015	0.009	23.578	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	20	THR	0	-0.071	-0.033	27.290	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	21	ARG	1	0.880	0.931	27.842	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	22	LEU	0	0.024	0.036	28.593	0.000	0.000	0.000	0.000	0.000	0.000
52	A	23	ALA	0	0.029	0.013	31.090	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	24	ASP	-1	-0.878	-0.951	33.452	0.021	0.021	0.000	0.000	0.000	0.000
54	A	25	THR	0	-0.093	-0.064	33.267	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	26	VAL	0	-0.040	-0.035	33.671	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	27	ARG	1	0.844	0.930	36.557	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	28	THR	0	-0.033	-0.028	38.669	0.000	0.000	0.000	0.000	0.000	0.000
58	A	29	LYS	1	0.886	0.954	38.287	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	30	GLY	0	0.059	0.055	40.435	0.001	0.001	0.000	0.000	0.000	0.000
60	A	31	LEU	0	0.040	0.017	36.732	0.001	0.001	0.000	0.000	0.000	0.000
61	A	32	ARG	1	0.893	0.940	38.587	-0.023	-0.023	0.000	0.000	0.000	0.000
62	A	33	SER	0	-0.038	-0.016	38.747	0.002	0.002	0.000	0.000	0.000	0.000
63	A	34	PRO	0	0.052	0.011	38.076	0.001	0.001	0.000	0.000	0.000	0.000
64	A	35	ILE	0	0.012	0.015	35.338	0.004	0.004	0.000	0.000	0.000	0.000
65	A	36	THR	0	0.040	0.027	34.174	0.004	0.004	0.000	0.000	0.000	0.000
66	A	37	MET	0	-0.020	0.011	32.528	0.001	0.001	0.000	0.000	0.000	0.000
67	A	38	ALA	0	0.005	0.000	32.104	0.004	0.004	0.000	0.000	0.000	0.000
68	A	39	GLU	-1	-0.787	-0.876	29.453	0.063	0.063	0.000	0.000	0.000	0.000
69	A	40	VAL	0	-0.032	-0.018	28.426	0.004	0.004	0.000	0.000	0.000	0.000
70	A	41	GLU	-1	-0.823	-0.928	27.586	0.071	0.071	0.000	0.000	0.000	0.000
71	A	42	ALA	0	-0.020	0.001	25.959	0.007	0.007	0.000	0.000	0.000	0.000
72	A	43	LEU	0	-0.031	0.003	22.805	0.012	0.012	0.000	0.000	0.000	0.000
73	A	44	MET	0	-0.083	-0.030	23.179	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	45	SER	0	0.004	-0.006	22.250	0.003	0.003	0.000	0.000	0.000	0.000
75	A	46	SER	0	-0.041	-0.014	17.557	0.023	0.023	0.000	0.000	0.000	0.000
76	A	47	PRO	0	-0.021	-0.018	16.882	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	48	LEU	0	0.025	0.014	17.948	0.006	0.006	0.000	0.000	0.000	0.000
78	A	49	LEU	0	0.003	0.012	16.297	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	50	PRO	0	0.008	-0.003	20.150	0.003	0.003	0.000	0.000	0.000	0.000
80	A	51	HIS	0	0.014	0.011	21.926	0.000	0.000	0.000	0.000	0.000	0.000
81	A	52	ASP	-1	-0.800	-0.905	19.519	0.013	0.013	0.000	0.000	0.000	0.000
82	A	53	VAL	0	-0.019	0.010	23.117	0.003	0.003	0.000	0.000	0.000	0.000
83	A	54	THR	0	-0.007	-0.013	25.560	0.000	0.000	0.000	0.000	0.000	0.000
84	A	55	ASN	0	-0.076	-0.050	25.509	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	56	LEU	0	0.005	0.014	25.461	0.000	0.000	0.000	0.000	0.000	0.000
86	A	57	MET	0	0.010	-0.007	27.807	0.001	0.001	0.000	0.000	0.000	0.000
87	A	58	ARG	1	0.895	0.952	30.776	0.008	0.008	0.000	0.000	0.000	0.000
88	A	59	VAL	0	-0.060	-0.025	29.945	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	60	ILE	0	-0.026	-0.011	30.630	0.000	0.000	0.000	0.000	0.000	0.000
90	A	61	LEU	0	-0.020	-0.004	33.692	0.000	0.000	0.000	0.000	0.000	0.000
91	A	62	GLY	0	0.034	0.037	35.887	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	63	PRO	0	-0.021	-0.047	37.935	0.000	0.000	0.000	0.000	0.000	0.000
93	A	64	ALA	0	0.022	0.010	39.482	0.000	0.000	0.000	0.000	0.000	0.000
94	A	65	PRO	0	0.052	0.025	38.633	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	66	TYR	0	0.030	0.019	31.861	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	67	ALA	0	0.026	0.022	36.238	0.000	0.000	0.000	0.000	0.000	0.000
97	A	68	LEU	0	0.049	0.028	38.340	0.000	0.000	0.000	0.000	0.000	0.000
98	A	69	TRP	0	-0.016	-0.011	29.136	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	70	MET	0	-0.004	-0.001	32.461	0.001	0.001	0.000	0.000	0.000	0.000
100	A	71	ASP	-1	-0.909	-0.949	35.028	0.002	0.002	0.000	0.000	0.000	0.000
101	A	72	ALA	0	-0.036	-0.028	36.519	0.001	0.001	0.000	0.000	0.000	0.000
102	A	73	TRP	0	-0.016	-0.030	26.823	0.000	0.000	0.000	0.000	0.000	0.000
103	A	74	GLY	0	0.003	-0.004	32.435	0.000	0.000	0.000	0.000	0.000	0.000
104	A	75	VAL	0	0.017	0.010	34.178	0.000	0.000	0.000	0.000	0.000	0.000
105	A	76	GLN	0	-0.003	-0.013	32.379	0.003	0.003	0.000	0.000	0.000	0.000
106	A	77	LEU	0	0.003	0.007	27.903	0.001	0.001	0.000	0.000	0.000	0.000
107	A	78	GLN	0	-0.034	-0.021	31.397	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	79	THR	0	-0.067	-0.020	33.557	0.000	0.000	0.000	0.000	0.000	0.000
109	A	80	VAL	0	0.035	0.006	27.407	0.002	0.002	0.000	0.000	0.000	0.000
110	A	81	ILE	0	-0.021	-0.009	29.402	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	82	ALA	0	0.000	0.024	31.607	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	83	ALA	0	0.004	0.002	30.493	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	84	ALA	0	0.026	0.027	28.311	0.002	0.002	0.000	0.000	0.000	0.000
114	A	85	THR	0	-0.023	-0.022	29.421	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	86	ARG	1	0.812	0.895	32.360	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	87	ASP	-1	-0.763	-0.878	28.612	0.030	0.030	0.000	0.000	0.000	0.000
117	A	88	PRO	0	-0.048	-0.027	28.523	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	89	ARG	1	0.917	0.938	25.425	-0.026	-0.026	0.000	0.000	0.000	0.000
119	A	90	HIS	0	0.056	0.055	24.862	0.006	0.006	0.000	0.000	0.000	0.000
120	A	91	PRO	0	0.039	0.005	21.023	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	92	ALA	0	-0.006	0.009	21.084	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	93	ASN	0	-0.053	-0.036	23.134	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	94	GLY	0	-0.014	-0.013	20.724	0.005	0.005	0.000	0.000	0.000	0.000
124	A	95	GLN	0	-0.050	-0.020	19.407	0.011	0.011	0.000	0.000	0.000	0.000
125	A	96	GLY	0	0.026	0.021	22.269	0.003	0.003	0.000	0.000	0.000	0.000
126	A	97	ARG	1	0.925	0.942	24.428	0.039	0.039	0.000	0.000	0.000	0.000
127	A	98	GLY	0	0.036	0.019	27.008	0.004	0.004	0.000	0.000	0.000	0.000
128	A	99	GLU	-1	-0.876	-0.915	20.914	-0.066	-0.066	0.000	0.000	0.000	0.000
129	A	100	ARG	1	0.922	0.963	24.198	0.021	0.021	0.000	0.000	0.000	0.000
130	A	101	THR	0	-0.007	0.002	24.568	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	102	ASN	0	0.019	-0.005	26.467	0.001	0.001	0.000	0.000	0.000	0.000
132	A	103	LEU	0	0.065	0.025	28.254	0.000	0.000	0.000	0.000	0.000	0.000
133	A	104	ASN	0	0.044	0.010	29.327	0.004	0.004	0.000	0.000	0.000	0.000
134	A	105	ARG	1	0.766	0.848	20.330	0.049	0.049	0.000	0.000	0.000	0.000
135	A	106	LEU	0	0.018	0.009	24.683	0.000	0.000	0.000	0.000	0.000	0.000
136	A	107	LYS	1	0.971	0.989	25.854	0.011	0.011	0.000	0.000	0.000	0.000
137	A	108	GLY	0	0.001	0.000	24.470	0.000	0.000	0.000	0.000	0.000	0.000
138	A	109	LEU	0	-0.049	-0.044	25.274	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	110	ALA	0	-0.041	-0.022	25.229	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	111	ASP	-1	-0.856	-0.938	26.325	-0.079	-0.079	0.000	0.000	0.000	0.000
141	A	112	GLY	0	0.039	0.030	23.865	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	113	MET	0	-0.089	-0.019	21.239	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	114	VAL	0	0.040	0.035	23.745	0.005	0.005	0.000	0.000	0.000	0.000
144	A	115	GLY	0	-0.017	-0.004	26.316	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	116	ASN	0	-0.020	-0.014	20.974	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	117	PRO	0	0.043	0.020	19.397	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	118	GLN	0	0.053	0.031	13.919	0.022	0.022	0.000	0.000	0.000	0.000
148	A	119	GLY	0	0.016	0.005	16.588	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	120	GLN	0	-0.034	-0.051	18.452	0.007	0.007	0.000	0.000	0.000	0.000
150	A	121	ALA	0	-0.002	0.002	13.806	0.009	0.009	0.000	0.000	0.000	0.000
151	A	122	ALA	0	-0.024	0.000	14.000	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	123	LEU	0	-0.024	-0.007	15.050	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	124	LEU	0	-0.061	-0.017	18.049	0.010	0.010	0.000	0.000	0.000	0.000
154	A	125	ARG	1	0.930	0.959	16.530	0.027	0.027	0.000	0.000	0.000	0.000
155	A	126	PRO	0	0.070	0.013	13.885	0.009	0.009	0.000	0.000	0.000	0.000
156	A	127	GLY	0	0.014	0.005	16.666	0.008	0.008	0.000	0.000	0.000	0.000
157	A	128	GLU	-1	-0.749	-0.843	20.009	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	129	LEU	0	0.039	0.028	16.147	0.001	0.001	0.000	0.000	0.000	0.000
159	A	130	VAL	0	0.007	0.023	19.287	0.004	0.004	0.000	0.000	0.000	0.000
160	A	131	ALA	0	-0.002	0.008	21.761	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	132	ILE	0	-0.007	-0.005	21.893	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	133	THR	0	0.034	-0.004	21.897	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	134	ALA	0	0.027	0.034	24.465	0.000	0.000	0.000	0.000	0.000	0.000
164	A	135	SER	0	-0.012	-0.020	26.956	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	136	ALA	0	-0.026	-0.008	27.006	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	137	LEU	0	0.066	0.027	27.525	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	138	GLN	0	-0.014	-0.007	29.768	0.000	0.000	0.000	0.000	0.000	0.000
168	A	139	ALA	0	0.011	0.006	32.621	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	140	PHE	0	0.029	0.009	32.059	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	141	ARG	1	0.860	0.914	31.119	-0.062	-0.062	0.000	0.000	0.000	0.000
171	A	142	GLU	-1	-0.889	-0.937	36.029	0.027	0.027	0.000	0.000	0.000	0.000
172	A	143	VAL	0	-0.006	-0.010	37.152	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	144	ALA	0	-0.007	0.006	37.016	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	145	ARG	1	0.831	0.899	38.795	-0.032	-0.032	0.000	0.000	0.000	0.000
175	A	146	LEU	0	-0.057	-0.005	41.666	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	147	ALA	0	-0.017	-0.007	42.256	-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:-28:GLY)