FMO DATABASE

FMODB ID: 49VRN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1823606.842217
FMO2-HF: Nuclear repulsion	1752495.730288
FMO2-HF: Total energy	-71111.111929
FMO2-MP2: Total energy	-71323.149457

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.
-4.039	0.097	0.59	-1.816	-2.91	-0.003

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 : 0.033 / q_NPA : 0.018

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	0.019	0.020	2.994	-2.849	0.124	0.231	-1.542	-1.662	-0.002
4	A	6	THR	0	-0.025	-0.011	4.671	0.795	0.943	-0.001	-0.010	-0.137	0.000
5	A	7	LEU	0	-0.037	-0.012	6.701	-0.021	-0.021	0.000	0.000	0.000	0.000
6	A	8	MET	0	0.019	0.015	10.068	0.089	0.089	0.000	0.000	0.000	0.000
7	A	9	GLN	0	0.007	0.012	12.872	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	10	TYR	0	-0.058	-0.062	14.554	0.042	0.042	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.034	-0.038	17.041	0.043	0.043	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.747	-0.877	20.802	-0.188	-0.188	0.000	0.000	0.000	0.000
11	A	13	TRP	0	-0.011	-0.003	23.695	0.002	0.002	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.039	-0.050	27.321	0.012	0.012	0.000	0.000	0.000	0.000
13	A	15	MET	0	-0.040	0.022	22.709	0.006	0.006	0.000	0.000	0.000	0.000
14	A	16	PRO	0	0.027	0.016	27.029	0.004	0.004	0.000	0.000	0.000	0.000
15	A	17	ASN	0	0.040	0.006	28.831	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.796	-0.874	27.977	-0.123	-0.123	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.012	0.002	28.639	0.007	0.007	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.002	-0.011	26.422	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	21	HIS	0	-0.016	-0.014	20.178	0.018	0.018	0.000	0.000	0.000	0.000
20	A	22	TRP	0	0.021	0.015	20.562	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.860	0.920	20.559	0.112	0.112	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.829	0.897	20.512	0.151	0.151	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.057	0.036	14.475	0.003	0.003	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.059	-0.034	15.926	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.043	-0.006	16.619	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.781	-0.875	15.311	-0.258	-0.258	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.026	-0.016	12.255	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.015	-0.008	10.791	-0.047	-0.047	0.000	0.000	0.000	0.000
29	A	31	TYR	0	0.022	0.033	10.793	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.005	-0.012	9.708	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.012	0.008	6.585	-0.151	-0.151	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.943	-0.971	5.980	-0.062	-0.062	0.000	0.000	0.000	0.000
33	A	35	HIS	0	-0.086	-0.042	7.201	0.139	0.139	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.002	0.012	3.775	-0.209	-0.052	0.007	-0.046	-0.118	0.000
35	A	37	ILE	0	-0.042	-0.026	4.397	-0.770	-0.688	-0.001	-0.011	-0.070	0.000
36	A	38	THR	0	0.018	0.007	2.845	-0.887	-0.111	0.354	-0.207	-0.923	-0.001
37	A	39	ALA	0	-0.006	-0.001	5.411	0.246	0.246	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.015	0.007	9.265	0.045	0.045	0.000	0.000	0.000	0.000
39	A	41	TRP	0	-0.020	-0.002	12.634	0.017	0.017	0.000	0.000	0.000	0.000
40	A	42	ILE	0	-0.015	-0.010	16.029	0.032	0.032	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.009	0.015	18.647	0.001	0.001	0.000	0.000	0.000	0.000
42	A	44	PRO	0	-0.027	-0.015	22.340	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.011	0.003	23.507	0.016	0.016	0.000	0.000	0.000	0.000
44	A	46	TYR	0	-0.051	-0.037	25.336	0.019	0.019	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.756	0.886	28.979	0.116	0.116	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.022	0.022	32.417	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.040	-0.066	33.431	0.009	0.009	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.005	-0.003	35.627	0.007	0.007	0.000	0.000	0.000	0.000
49	A	51	GLN	0	0.003	-0.014	33.530	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.004	-0.002	32.572	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.794	-0.860	32.033	-0.150	-0.150	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.011	0.006	26.984	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.078	0.044	27.234	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	56	TYR	0	-0.051	-0.065	23.947	0.009	0.009	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.010	0.022	30.239	0.005	0.005	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.017	-0.010	31.256	0.007	0.007	0.000	0.000	0.000	0.000
57	A	59	TYR	0	-0.002	-0.017	32.708	0.005	0.005	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.784	-0.896	33.947	-0.117	-0.117	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.011	0.003	29.154	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	62	TYR	0	-0.013	-0.001	29.528	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.715	-0.840	31.776	-0.113	-0.113	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.007	0.002	25.482	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	65	GLY	0	-0.008	0.007	27.959	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.805	-0.886	30.418	-0.122	-0.122	0.000	0.000	0.000	0.000
65	A	67	PHE	0	0.033	0.014	32.589	0.008	0.008	0.000	0.000	0.000	0.000
66	A	68	HIS	0	-0.038	-0.024	36.233	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.019	-0.033	36.248	0.008	0.008	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.807	0.905	37.607	0.093	0.093	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.046	0.030	38.980	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.059	-0.039	34.433	0.004	0.004	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.025	0.031	33.655	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.840	0.920	30.502	0.109	0.109	0.000	0.000	0.000	0.000
73	A	75	THR	0	0.061	0.037	27.897	0.007	0.007	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.903	0.973	27.876	0.165	0.165	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.022	-0.041	24.102	0.005	0.005	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.038	0.022	25.528	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.050	-0.041	27.359	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.861	0.930	26.189	0.126	0.126	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.040	0.020	25.113	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.813	-0.893	24.293	-0.133	-0.133	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.038	0.026	20.119	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	84	GLN	0	0.004	-0.009	20.312	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.016	-0.011	20.252	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.005	0.006	18.067	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	87	ILE	0	0.009	0.005	16.037	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.954	0.983	15.286	0.087	0.087	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.023	-0.023	15.547	0.013	0.013	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.007	0.008	11.878	0.011	0.011	0.000	0.000	0.000	0.000
89	A	91	HIS	0	-0.012	-0.025	10.750	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.141	-0.069	11.568	0.026	0.026	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.887	0.934	8.721	0.279	0.279	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.891	-0.935	6.101	-0.433	-0.433	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.063	-0.006	6.786	-0.262	-0.262	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.028	-0.020	7.152	0.347	0.347	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.006	-0.020	10.258	0.011	0.011	0.000	0.000	0.000	0.000
96	A	98	TYR	0	-0.002	0.001	10.359	0.029	0.029	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.019	0.004	16.007	0.017	0.017	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.763	-0.867	19.729	-0.296	-0.296	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.011	0.008	22.306	0.018	0.018	0.000	0.000	0.000	0.000
100	A	102	VAL	0	0.001	-0.001	24.976	0.006	0.006	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.013	-0.017	28.134	0.013	0.013	0.000	0.000	0.000	0.000
102	A	104	ASN	0	-0.056	-0.021	30.610	0.007	0.007	0.000	0.000	0.000	0.000
103	A	105	HIS	0	-0.004	0.006	32.115	0.009	0.009	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.831	0.910	34.160	0.125	0.125	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.038	0.030	36.463	0.006	0.006	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.001	-0.011	38.093	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	ALA	0	0.021	0.017	40.378	0.000	0.000	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.809	-0.892	42.356	-0.090	-0.090	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.022	-0.011	44.494	0.004	0.004	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.011	-0.001	46.937	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.795	-0.864	47.456	-0.076	-0.076	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.836	-0.902	50.799	-0.059	-0.059	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.023	-0.010	49.174	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.014	0.009	52.580	0.001	0.001	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.003	-0.002	51.202	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.017	0.013	51.529	0.003	0.003	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.835	-0.909	51.122	-0.069	-0.069	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.033	-0.018	46.800	0.002	0.002	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.810	-0.899	49.358	-0.075	-0.075	0.000	0.000	0.000	0.000
120	A	122	PRO	0	-0.028	-0.019	46.446	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.044	-0.017	44.943	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.831	-0.917	44.877	-0.089	-0.089	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.842	0.888	41.981	0.105	0.105	0.000	0.000	0.000	0.000
124	A	126	ASN	0	-0.064	-0.043	43.807	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.860	0.927	47.266	0.070	0.070	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.007	0.004	50.702	0.000	0.000	0.000	0.000	0.000	0.000
127	A	129	ILE	0	-0.061	-0.030	52.591	0.002	0.002	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.019	-0.007	55.147	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.030	0.018	56.837	0.000	0.000	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.846	-0.922	55.839	-0.064	-0.064	0.000	0.000	0.000	0.000
131	A	133	HIS	0	-0.094	-0.042	55.248	0.002	0.002	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.020	0.016	55.928	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.002	0.020	50.172	0.001	0.001	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.836	0.898	52.297	0.059	0.059	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.038	0.028	47.158	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	138	TRP	0	-0.035	-0.038	44.417	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	THR	0	0.009	-0.024	43.599	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	140	HIS	0	0.034	0.040	43.887	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	141	PHE	0	-0.031	-0.015	38.512	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	142	HIS	0	-0.026	-0.042	42.097	0.001	0.001	0.000	0.000	0.000	0.000
141	A	143	PHE	0	-0.021	0.008	37.318	0.001	0.001	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.014	0.005	40.811	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	GLY	0	-0.001	0.008	40.602	0.004	0.004	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.788	0.873	34.779	0.110	0.110	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.023	0.019	38.776	0.002	0.002	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.013	-0.026	39.950	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.007	0.007	35.282	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	TYR	0	-0.100	-0.076	31.884	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	151	SER	0	0.002	0.008	34.296	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	152	ASP	-1	-0.862	-0.928	36.620	-0.088	-0.088	0.000	0.000	0.000	0.000
151	A	153	PHE	0	-0.008	0.005	37.963	0.004	0.004	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.797	0.902	39.952	0.086	0.086	0.000	0.000	0.000	0.000
153	A	155	TRP	0	0.001	-0.002	35.250	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	HIS	1	0.878	0.914	41.997	0.083	0.083	0.000	0.000	0.000	0.000
155	A	157	TRP	0	0.055	0.016	44.130	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	158	TYR	0	0.011	0.012	45.281	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	159	HIS	0	-0.042	-0.004	40.632	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	PHE	0	-0.040	-0.015	38.381	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.761	-0.867	41.359	-0.099	-0.099	0.000	0.000	0.000	0.000
160	A	162	GLY	0	0.045	0.007	43.048	0.005	0.005	0.000	0.000	0.000	0.000
161	A	163	THR	0	-0.080	-0.030	43.339	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.760	-0.851	42.979	-0.099	-0.099	0.000	0.000	0.000	0.000
163	A	165	TRP	0	-0.051	-0.049	45.267	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.711	-0.802	47.744	-0.065	-0.065	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.803	-0.878	49.622	-0.069	-0.069	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.123	-0.092	51.773	0.003	0.003	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.831	0.883	55.018	0.061	0.061	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.849	0.918	52.207	0.064	0.064	0.000	0.000	0.000	0.000
169	A	171	LEU	0	0.012	0.025	52.522	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	ASN	0	-0.016	-0.009	45.423	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.882	0.938	48.601	0.069	0.069	0.000	0.000	0.000	0.000
172	A	174	ILE	0	-0.010	0.010	45.043	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	175	TYR	0	-0.018	-0.025	47.573	0.002	0.002	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.853	0.917	43.213	0.095	0.095	0.000	0.000	0.000	0.000
175	A	177	PHE	0	-0.033	-0.027	44.355	0.004	0.004	0.000	0.000	0.000	0.000
176	A	178	GLN	0	0.001	-0.011	48.839	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	179	GLY	0	-0.011	-0.017	50.965	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	180	LYS	1	0.882	0.946	47.951	0.075	0.075	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.028	-0.012	44.821	-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:3:LEU)