FMO DATABASE

FMODB ID: QYG7Y

Calculation Name: 1BPL-A-Xray372

Preferred Name: Alpha-amylase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1BPL

Chain ID: A

ChEMBL ID: CHEMBL4215

UniProt ID: P06278

Base Structure: X-ray

Registration Date: 2023-09-19

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	179
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1819596.288067
FMO2-HF: Nuclear repulsion	1748486.369791
FMO2-HF: Total energy	-71109.918276
FMO2-MP2: Total energy	-71321.99503

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:LEU)

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

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.
-6.853	-3.375	4.101	-3.115	-4.463	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.015

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	GLY	0	0.028	0.023	2.228	-5.166	-2.925	3.741	-2.791	-3.191	-0.014
4	A	6	THR	0	-0.003	-0.012	4.444	0.998	1.153	-0.001	-0.015	-0.139	0.000
5	A	7	LEU	0	-0.023	0.000	6.948	-0.016	-0.016	0.000	0.000	0.000	0.000
6	A	8	MET	0	0.027	0.009	9.934	0.096	0.096	0.000	0.000	0.000	0.000
7	A	9	GLN	0	-0.014	0.011	12.330	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	10	TYR	0	-0.068	-0.081	14.529	0.046	0.046	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.026	-0.035	16.859	0.047	0.047	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.792	-0.890	20.556	-0.243	-0.243	0.000	0.000	0.000	0.000
11	A	13	TRP	0	0.012	-0.014	23.203	0.004	0.004	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.063	-0.044	26.776	0.014	0.014	0.000	0.000	0.000	0.000
13	A	15	MET	0	-0.008	0.041	22.764	0.004	0.004	0.000	0.000	0.000	0.000
14	A	16	PRO	0	0.030	0.012	26.790	0.006	0.006	0.000	0.000	0.000	0.000
15	A	17	ASN	0	0.018	0.001	28.599	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.768	-0.878	28.419	-0.161	-0.161	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.025	-0.013	28.897	0.006	0.006	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.002	0.017	26.372	0.000	0.000	0.000	0.000	0.000	0.000
19	A	21	HIS	0	-0.014	0.000	20.147	0.020	0.020	0.000	0.000	0.000	0.000
20	A	22	TRP	0	0.045	0.024	20.378	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.851	0.912	20.696	0.149	0.149	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.841	0.903	20.699	0.197	0.197	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.078	0.048	14.693	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.034	-0.025	16.259	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.068	-0.034	17.153	0.001	0.001	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.788	-0.856	15.010	-0.336	-0.336	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.064	-0.035	12.426	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.038	-0.024	10.993	-0.068	-0.068	0.000	0.000	0.000	0.000
29	A	31	TYR	0	0.073	0.044	10.836	-0.030	-0.030	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.008	-0.010	9.536	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.012	0.004	6.583	-0.187	-0.187	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.976	-0.982	5.995	-0.180	-0.180	0.000	0.000	0.000	0.000
33	A	35	HIS	0	-0.079	-0.038	7.603	0.175	0.175	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.000	0.011	3.473	-0.198	-0.007	0.017	-0.058	-0.150	0.000
35	A	37	ILE	0	-0.057	-0.019	4.039	-1.020	-0.865	0.001	-0.050	-0.105	0.000
36	A	38	THR	0	0.071	0.026	2.723	-0.971	-0.235	0.343	-0.201	-0.878	0.000
37	A	39	ALA	0	-0.055	-0.015	5.526	0.321	0.321	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.023	0.017	9.228	0.033	0.033	0.000	0.000	0.000	0.000
39	A	41	TRP	0	-0.031	-0.007	12.414	0.017	0.017	0.000	0.000	0.000	0.000
40	A	42	ILE	0	-0.036	-0.024	15.787	0.034	0.034	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.007	0.008	18.562	0.002	0.002	0.000	0.000	0.000	0.000
42	A	44	PRO	0	-0.006	0.004	22.162	0.001	0.001	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.011	-0.001	23.456	0.016	0.016	0.000	0.000	0.000	0.000
44	A	46	TYR	0	-0.056	-0.050	25.294	0.022	0.022	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.754	0.887	28.844	0.149	0.149	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.040	0.030	32.294	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.054	-0.054	33.341	0.012	0.012	0.000	0.000	0.000	0.000
48	A	50	SER	0	0.006	-0.002	35.414	0.009	0.009	0.000	0.000	0.000	0.000
49	A	51	GLN	0	-0.001	-0.022	33.461	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.003	-0.003	32.374	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.784	-0.867	31.940	-0.190	-0.190	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.018	0.013	26.580	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.029	0.024	27.180	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	56	TYR	0	-0.024	-0.034	23.848	0.003	0.003	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.006	0.012	30.201	0.008	0.008	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.045	-0.030	31.094	0.007	0.007	0.000	0.000	0.000	0.000
57	A	59	TYR	0	-0.018	-0.006	32.704	0.007	0.007	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.810	-0.926	33.950	-0.145	-0.145	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.024	0.007	29.258	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	62	TYR	0	0.006	0.007	29.568	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.738	-0.861	31.661	-0.147	-0.147	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.001	-0.003	25.844	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	65	GLY	0	-0.007	0.003	28.421	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.832	-0.916	30.946	-0.150	-0.150	0.000	0.000	0.000	0.000
65	A	67	PHE	0	0.045	0.019	32.922	0.009	0.009	0.000	0.000	0.000	0.000
66	A	68	HIS	0	-0.024	-0.018	36.307	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.001	-0.005	36.471	0.011	0.011	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.836	0.916	37.245	0.120	0.120	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.028	0.022	38.983	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.027	0.004	34.739	0.004	0.004	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.027	0.026	33.838	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.837	0.945	30.664	0.146	0.146	0.000	0.000	0.000	0.000
73	A	75	THR	0	0.055	0.029	27.748	0.010	0.010	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.927	0.965	27.526	0.212	0.212	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.045	-0.084	24.294	0.006	0.006	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.059	0.035	25.849	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.026	-0.011	27.739	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.915	0.968	26.531	0.162	0.162	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.040	0.022	25.526	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.869	-0.953	24.733	-0.178	-0.178	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.020	0.016	20.745	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	84	GLN	0	-0.015	-0.024	20.825	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.042	-0.014	20.581	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.004	0.000	18.521	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	87	ILE	0	0.016	0.003	16.025	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.973	0.996	15.541	0.132	0.132	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.020	-0.005	15.801	0.012	0.012	0.000	0.000	0.000	0.000
88	A	90	LEU	0	0.008	0.002	12.130	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	91	HIS	0	0.003	-0.002	11.149	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.124	-0.049	11.619	0.016	0.016	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.926	0.948	9.477	0.358	0.358	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.902	-0.933	6.338	-0.534	-0.534	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.074	-0.016	6.538	-0.337	-0.337	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.013	-0.029	8.359	0.351	0.351	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.020	-0.021	10.279	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	98	TYR	0	-0.029	-0.010	10.643	0.013	0.013	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.022	-0.001	15.770	0.023	0.023	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.768	-0.877	19.487	-0.379	-0.379	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.009	0.020	21.994	0.028	0.028	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.012	-0.011	24.811	0.002	0.002	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.024	-0.029	28.113	0.015	0.015	0.000	0.000	0.000	0.000
102	A	104	ASN	0	-0.010	0.014	30.650	0.009	0.009	0.000	0.000	0.000	0.000
103	A	105	HIS	0	-0.028	-0.010	32.416	0.011	0.011	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.911	0.977	34.148	0.151	0.151	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.032	0.018	36.271	0.007	0.007	0.000	0.000	0.000	0.000
106	A	108	GLY	0	-0.023	-0.033	37.848	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.027	0.022	40.246	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.812	-0.904	42.533	-0.110	-0.110	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.023	-0.014	44.662	0.005	0.005	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.040	-0.021	47.019	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.769	-0.866	47.716	-0.093	-0.093	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.847	-0.909	50.939	-0.074	-0.074	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.028	-0.010	49.129	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.018	0.012	52.473	0.002	0.002	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.028	-0.009	50.884	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.028	0.032	51.340	0.004	0.004	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.919	-0.972	51.145	-0.082	-0.082	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.025	-0.021	46.713	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.837	-0.941	49.251	-0.087	-0.087	0.000	0.000	0.000	0.000
120	A	122	PRO	0	-0.049	-0.022	46.440	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.043	-0.006	45.073	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.864	-0.933	44.924	-0.102	-0.102	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.917	0.961	41.861	0.128	0.128	0.000	0.000	0.000	0.000
124	A	126	ASN	0	-0.044	-0.040	43.838	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.873	0.952	47.347	0.082	0.082	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.019	0.017	50.729	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	129	ILE	0	-0.074	-0.038	52.509	0.003	0.003	0.000	0.000	0.000	0.000
128	A	130	SER	0	0.011	0.006	55.121	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.032	0.024	56.375	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.907	-0.981	55.713	-0.073	-0.073	0.000	0.000	0.000	0.000
131	A	133	HIS	0	-0.073	-0.038	55.156	0.002	0.002	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.029	0.018	55.674	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.027	0.021	49.990	0.001	0.001	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.870	0.926	52.425	0.072	0.072	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.044	0.029	47.078	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	138	TRP	0	-0.054	-0.028	44.510	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	THR	0	0.005	-0.036	43.818	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	140	HIS	0	0.019	0.025	43.976	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	141	PHE	0	-0.023	-0.004	38.431	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	142	HIS	0	-0.028	-0.040	42.308	0.001	0.001	0.000	0.000	0.000	0.000
141	A	143	PHE	0	-0.047	-0.007	37.812	0.000	0.000	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.007	0.012	40.915	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.005	-0.001	40.542	0.003	0.003	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.795	0.897	35.008	0.139	0.139	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.018	0.006	39.167	0.003	0.003	0.000	0.000	0.000	0.000
146	A	148	SER	0	0.003	-0.028	40.130	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.015	0.014	35.520	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	TYR	0	-0.119	-0.074	32.266	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.010	-0.012	34.747	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	152	ASP	-1	-0.890	-0.939	36.896	-0.105	-0.105	0.000	0.000	0.000	0.000
151	A	153	PHE	0	0.005	0.014	38.011	0.005	0.005	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.830	0.921	39.804	0.104	0.104	0.000	0.000	0.000	0.000
153	A	155	TRP	0	-0.016	-0.011	35.764	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	HIS	1	0.883	0.925	42.133	0.100	0.100	0.000	0.000	0.000	0.000
155	A	157	TRP	0	0.042	0.009	44.259	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	158	TYR	0	0.015	0.009	45.467	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	159	HIS	0	-0.055	-0.020	40.518	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	160	PHE	0	-0.066	-0.037	38.534	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.790	-0.892	41.308	-0.123	-0.123	0.000	0.000	0.000	0.000
160	A	162	GLY	0	-0.038	-0.039	42.957	0.006	0.006	0.000	0.000	0.000	0.000
161	A	163	THR	0	-0.090	-0.034	42.953	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.788	-0.907	43.044	-0.118	-0.118	0.000	0.000	0.000	0.000
163	A	165	TRP	0	-0.051	-0.043	45.500	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.728	-0.809	47.734	-0.079	-0.079	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.808	-0.928	49.600	-0.086	-0.086	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.141	-0.095	51.601	0.003	0.003	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.831	0.892	55.359	0.073	0.073	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.877	0.954	51.290	0.082	0.082	0.000	0.000	0.000	0.000
169	A	171	LEU	0	0.010	0.014	52.420	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	ASN	0	0.015	0.014	46.747	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.868	0.936	48.817	0.084	0.084	0.000	0.000	0.000	0.000
172	A	174	ILE	0	0.017	0.026	44.807	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	175	TYR	0	0.022	-0.001	47.136	0.003	0.003	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.919	0.969	43.015	0.112	0.112	0.000	0.000	0.000	0.000
175	A	177	PHE	0	-0.002	-0.005	44.993	0.004	0.004	0.000	0.000	0.000	0.000
176	A	178	GLN	0	0.054	0.015	48.958	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	179	GLY	0	0.006	-0.004	51.391	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	LYS	1	0.878	0.940	48.285	0.087	0.087	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.031	0.035	44.411	-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:LEU)