FMO DATABASE

FMODB ID: JQ1Q9

Calculation Name: 2BM7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BM7

Chain ID: A

ChEMBL ID:

UniProt ID: I6YBX3

Base Structure: X-ray

Registration Date: 2023-09-24

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	178
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1818802.627626
FMO2-HF: Nuclear repulsion	1748549.999156
FMO2-HF: Total energy	-70252.62847
FMO2-MP2: Total energy	-70452.778601

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-6.049	1.184	4.417	-4.427	-7.222	-0.01

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.007

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	5	VAL	0	0.043	-0.015	3.021	0.265	2.841	0.029	-1.058	-1.546	0.005
4	A	6	ASP	-1	-0.808	-0.844	5.744	0.508	0.508	0.000	0.000	0.000	0.000
5	A	7	CYS	0	-0.057	-0.017	7.590	-0.499	-0.499	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.900	-0.951	10.284	0.182	0.182	0.000	0.000	0.000	0.000
7	A	9	PHE	0	-0.032	-0.024	7.323	-0.157	-0.157	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.000	-0.018	13.398	0.086	0.086	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.013	0.019	16.992	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.863	0.945	10.549	0.495	0.495	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.795	-0.904	15.923	-0.065	-0.065	0.000	0.000	0.000	0.000
12	A	14	PHE	0	-0.063	-0.038	9.186	-0.059	-0.059	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.834	0.899	14.204	0.080	0.080	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.927	-0.977	16.797	-0.038	-0.038	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.873	-0.914	10.824	-0.396	-0.396	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.826	-0.912	12.127	0.198	0.198	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.051	-0.022	7.138	-0.037	-0.037	0.000	0.000	0.000	0.000
18	A	20	SER	0	0.006	-0.027	8.516	0.269	0.269	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.897	0.946	7.599	-0.089	-0.089	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.005	0.038	3.223	0.018	0.551	0.049	-0.131	-0.451	0.000
21	A	23	HIS	0	-0.045	-0.020	2.251	-3.661	-1.684	2.252	-1.214	-3.015	0.006
22	A	24	THR	0	-0.006	0.002	2.403	-3.587	-1.589	2.088	-2.019	-2.067	-0.021
23	A	25	GLU	-1	-0.853	-0.927	4.900	3.873	4.022	-0.001	-0.005	-0.143	0.000
24	A	26	ARG	1	0.748	0.830	6.995	-2.377	-2.377	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.029	0.014	7.124	-0.293	-0.293	0.000	0.000	0.000	0.000
26	A	28	MET	0	-0.006	-0.010	9.258	0.153	0.153	0.000	0.000	0.000	0.000
27	A	29	PHE	0	-0.010	-0.020	7.434	-0.146	-0.146	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.009	-0.018	13.526	0.078	0.078	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.845	-0.924	17.284	0.021	0.021	0.000	0.000	0.000	0.000
30	A	32	CYS	0	-0.066	-0.026	14.690	-0.058	-0.058	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.779	-0.876	16.751	0.059	0.059	0.000	0.000	0.000	0.000
32	A	34	PHE	0	0.013	-0.008	10.865	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	35	SER	0	0.023	-0.013	15.881	0.045	0.045	0.000	0.000	0.000	0.000
34	A	36	GLY	0	-0.005	0.007	18.354	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	37	VAL	0	-0.056	0.006	12.297	0.002	0.002	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.076	-0.058	14.032	0.078	0.078	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.015	-0.010	9.360	0.023	0.023	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.011	0.014	12.100	0.126	0.126	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.932	-0.978	10.582	0.432	0.432	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.065	0.000	8.268	0.219	0.219	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.016	-0.028	6.749	-0.419	-0.419	0.000	0.000	0.000	0.000
42	A	44	HIS	1	0.823	0.882	6.836	-0.666	-0.666	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.916	0.953	8.117	-1.885	-1.885	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.068	0.017	9.541	0.146	0.146	0.000	0.000	0.000	0.000
45	A	47	SER	0	-0.033	-0.028	9.397	0.000	0.000	0.000	0.000	0.000	0.000
46	A	48	ALA	0	-0.029	-0.026	11.789	-0.079	-0.079	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.017	0.018	9.795	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.936	0.974	15.224	-0.281	-0.281	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.018	-0.023	18.477	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	52	CYS	0	-0.053	0.027	16.257	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	53	THR	0	0.027	0.013	18.653	0.023	0.023	0.000	0.000	0.000	0.000
52	A	54	PHE	0	-0.014	-0.012	14.284	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.884	-0.952	19.525	0.075	0.075	0.000	0.000	0.000	0.000
54	A	56	ARG	1	0.866	0.917	21.108	-0.060	-0.060	0.000	0.000	0.000	0.000
55	A	57	THR	0	0.006	-0.021	15.704	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	58	THR	0	-0.066	-0.039	16.835	0.003	0.003	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.053	0.026	13.536	0.032	0.032	0.000	0.000	0.000	0.000
58	A	60	TRP	0	-0.036	-0.008	15.841	0.043	0.043	0.000	0.000	0.000	0.000
59	A	61	HIS	0	0.016	-0.009	15.355	0.018	0.018	0.000	0.000	0.000	0.000
60	A	62	SER	0	0.000	0.016	12.579	0.080	0.080	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.028	-0.032	11.264	-0.121	-0.121	0.000	0.000	0.000	0.000
62	A	64	PHE	0	-0.024	-0.002	11.172	0.332	0.332	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.050	0.015	11.867	-0.151	-0.151	0.000	0.000	0.000	0.000
64	A	66	GLN	0	0.017	0.025	12.922	0.293	0.293	0.000	0.000	0.000	0.000
65	A	67	CYS	0	-0.093	0.007	12.625	0.157	0.157	0.000	0.000	0.000	0.000
66	A	68	SER	0	0.011	0.002	15.210	-0.118	-0.118	0.000	0.000	0.000	0.000
67	A	69	MET	0	0.013	0.008	15.003	0.013	0.013	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.023	-0.007	18.678	-0.044	-0.044	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.058	0.023	21.037	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.040	-0.010	18.471	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.030	-0.017	20.975	0.006	0.006	0.000	0.000	0.000	0.000
72	A	74	PHE	0	-0.007	-0.012	17.694	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.041	0.034	22.727	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	76	ALA	0	-0.003	0.008	24.126	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	77	CYS	0	0.029	0.066	20.583	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.872	0.941	20.077	-0.158	-0.158	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.000	-0.003	18.854	0.033	0.033	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.828	0.914	20.674	-0.179	-0.179	0.000	0.000	0.000	0.000
79	A	81	PRO	0	0.021	-0.012	19.741	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	82	LEU	0	-0.002	0.000	15.896	0.023	0.023	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.017	0.002	15.621	-0.084	-0.084	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.011	0.002	15.981	0.102	0.102	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.832	-0.920	15.843	0.735	0.735	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.821	-0.898	16.950	0.613	0.613	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.020	-0.010	16.501	0.067	0.067	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.822	-0.894	18.993	0.284	0.284	0.000	0.000	0.000	0.000
87	A	89	PHE	0	0.016	-0.017	19.468	0.006	0.006	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.010	-0.020	22.897	-0.040	-0.040	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.011	-0.018	24.253	0.007	0.007	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.004	0.043	22.738	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	93	VAL	0	-0.004	-0.025	24.316	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.027	0.016	22.512	0.006	0.006	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.005	0.022	26.117	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.015	0.003	28.469	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	ASN	0	-0.095	-0.052	24.389	0.005	0.005	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.757	-0.850	26.325	0.170	0.170	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.046	0.006	23.929	0.017	0.017	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.816	0.874	26.123	-0.141	-0.141	0.000	0.000	0.000	0.000
99	A	101	GLY	0	-0.013	0.002	26.949	0.006	0.006	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.044	-0.003	21.868	0.011	0.011	0.000	0.000	0.000	0.000
101	A	103	ASN	0	0.020	0.019	22.987	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	104	LEU	0	0.016	-0.005	22.683	0.035	0.035	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.016	-0.048	24.380	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	106	GLY	0	-0.018	0.011	23.761	0.033	0.033	0.000	0.000	0.000	0.000
105	A	107	CYS	0	-0.056	0.000	22.262	0.040	0.040	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.824	0.879	21.266	-0.438	-0.438	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.041	-0.022	24.939	0.015	0.015	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.921	0.948	27.461	-0.213	-0.213	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.911	-0.969	28.661	0.146	0.146	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.050	-0.010	26.241	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	113	SER	0	-0.039	-0.020	28.398	-0.015	-0.015	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.001	-0.021	28.010	0.010	0.010	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.013	-0.004	30.856	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.874	-0.939	32.325	0.101	0.101	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.065	-0.025	28.258	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.784	-0.889	30.264	0.132	0.132	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.050	0.007	28.282	0.015	0.015	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.851	0.923	30.820	-0.121	-0.121	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.826	0.893	31.424	-0.127	-0.127	0.000	0.000	0.000	0.000
120	A	122	CYS	0	-0.052	0.026	27.291	0.005	0.005	0.000	0.000	0.000	0.000
121	A	123	VAL	0	-0.036	-0.014	27.337	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.043	0.018	27.436	0.021	0.021	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.921	0.965	29.376	-0.215	-0.215	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.029	0.005	28.706	0.021	0.021	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.036	0.010	27.859	0.010	0.010	0.000	0.000	0.000	0.000
126	A	128	ASP	-1	-0.771	-0.855	28.520	0.187	0.187	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.002	-0.002	29.702	0.009	0.009	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.060	-0.055	32.006	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.054	0.016	32.961	0.007	0.007	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.035	0.012	31.682	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	133	ARG	1	0.915	0.953	32.607	-0.129	-0.129	0.000	0.000	0.000	0.000
132	A	134	THR	0	0.044	-0.004	33.405	0.007	0.007	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.014	0.008	35.611	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.070	0.048	36.366	0.002	0.002	0.000	0.000	0.000	0.000
135	A	137	ALA	0	-0.046	-0.001	33.989	0.003	0.003	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.851	0.913	34.109	-0.121	-0.121	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.048	0.013	32.485	0.011	0.011	0.000	0.000	0.000	0.000
138	A	140	ASP	-1	-0.811	-0.887	35.476	0.117	0.117	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.857	-0.924	35.979	0.129	0.129	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.023	0.004	32.804	0.008	0.008	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.783	-0.863	31.890	0.172	0.172	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.047	0.010	32.407	0.014	0.014	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.792	0.865	34.110	-0.167	-0.167	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.029	0.006	33.306	0.015	0.015	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.037	0.021	32.523	0.008	0.008	0.000	0.000	0.000	0.000
146	A	148	THR	0	0.000	0.000	33.043	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.008	-0.022	34.272	0.006	0.006	0.000	0.000	0.000	0.000
148	A	150	ASP	-1	-0.802	-0.887	36.785	0.128	0.128	0.000	0.000	0.000	0.000
149	A	151	PRO	0	-0.007	-0.026	39.311	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.006	-0.013	39.300	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.064	0.064	35.375	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	154	TRP	0	0.025	0.005	39.033	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	155	ARG	1	0.826	0.904	42.287	-0.090	-0.090	0.000	0.000	0.000	0.000
154	A	156	THR	0	-0.057	-0.037	39.779	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.027	0.036	37.459	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	158	SER	0	-0.071	-0.046	38.844	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.024	-0.018	38.348	0.007	0.007	0.000	0.000	0.000	0.000
158	A	160	VAL	0	-0.002	0.007	40.663	0.000	0.000	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.056	0.025	40.509	0.003	0.003	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.051	-0.018	37.706	0.006	0.006	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.820	0.892	34.510	-0.160	-0.160	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.039	0.019	37.248	0.009	0.009	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.806	-0.898	38.034	0.144	0.144	0.000	0.000	0.000	0.000
164	A	166	VAL	0	0.010	-0.012	40.593	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.878	-0.930	41.271	0.115	0.115	0.000	0.000	0.000	0.000
166	A	168	GLN	0	-0.026	-0.036	36.146	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.030	-0.016	41.925	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	170	VAL	0	0.010	0.001	44.940	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.033	0.011	43.349	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	172	PHE	0	0.010	0.018	43.738	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.019	0.010	45.846	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.061	0.051	47.751	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	175	ALA	0	-0.082	-0.027	45.737	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	176	HIS	1	0.813	0.868	46.655	-0.086	-0.086	0.000	0.000	0.000	0.000
175	A	177	GLY	0	0.010	0.008	50.870	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	178	LEU	0	-0.006	0.019	52.591	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	179	CYS	0	-0.034	-0.024	53.031	0.003	0.003	0.000	0.000	0.000	0.000
178	A	180	LEU	0	0.005	0.015	50.698	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)