FMO DATABASE

FMODB ID: K9L73

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1819342.466871
FMO2-HF: Nuclear repulsion	1748231.715565
FMO2-HF: Total energy	-71110.751307
FMO2-MP2: Total energy	-71322.806352

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.
-6.154	-1.767	1.206	-2.379	-3.214	-0.008

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 : 0.017 / q_NPA : 0.012

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	0.024	0.022	2.521	-4.846	-1.368	1.127	-2.201	-2.404	-0.008
4	A	6	THR	0	-0.003	-0.008	4.721	0.808	0.927	-0.001	-0.009	-0.108	0.000
5	A	7	LEU	0	-0.029	-0.005	7.147	-0.015	-0.015	0.000	0.000	0.000	0.000
6	A	8	MET	0	0.019	0.007	10.417	0.087	0.087	0.000	0.000	0.000	0.000
7	A	9	GLN	0	-0.010	0.013	13.004	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	10	TYR	0	-0.061	-0.071	14.888	0.045	0.045	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.007	-0.028	17.390	0.042	0.042	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.788	-0.890	21.109	-0.217	-0.217	0.000	0.000	0.000	0.000
11	A	13	TRP	0	0.006	-0.007	23.817	0.003	0.003	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.071	-0.054	27.399	0.013	0.013	0.000	0.000	0.000	0.000
13	A	15	MET	0	-0.014	0.040	23.051	0.004	0.004	0.000	0.000	0.000	0.000
14	A	16	PRO	0	0.021	0.005	27.101	0.006	0.006	0.000	0.000	0.000	0.000
15	A	17	ASN	0	0.028	0.001	29.000	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.797	-0.879	28.587	-0.145	-0.145	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.025	-0.010	29.173	0.006	0.006	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.007	0.000	26.552	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	21	HIS	0	-0.008	-0.008	20.526	0.018	0.018	0.000	0.000	0.000	0.000
20	A	22	TRP	0	0.022	0.019	20.870	-0.023	-0.023	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.850	0.922	20.827	0.136	0.136	0.000	0.000	0.000	0.000
22	A	24	ARG	1	0.854	0.902	20.953	0.175	0.175	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.067	0.039	14.886	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.071	-0.034	16.373	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.076	-0.052	17.106	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.786	-0.862	15.602	-0.320	-0.320	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.028	-0.005	12.473	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.021	-0.015	10.942	-0.064	-0.064	0.000	0.000	0.000	0.000
29	A	31	TYR	0	0.038	0.040	10.738	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.025	0.002	9.816	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.012	0.003	6.559	-0.158	-0.158	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.961	-0.979	5.899	-0.173	-0.173	0.000	0.000	0.000	0.000
33	A	35	HIS	0	-0.092	-0.048	7.482	0.160	0.160	0.000	0.000	0.000	0.000
34	A	36	GLY	0	-0.001	0.010	3.817	-0.147	-0.014	0.004	-0.035	-0.102	0.000
35	A	37	ILE	0	-0.065	-0.024	4.666	-0.686	-0.640	-0.001	-0.006	-0.039	0.000
36	A	38	THR	0	0.071	0.026	3.229	-0.762	-0.151	0.077	-0.128	-0.561	0.000
37	A	39	ALA	0	-0.051	-0.016	5.914	0.244	0.244	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.029	0.019	9.698	0.039	0.039	0.000	0.000	0.000	0.000
39	A	41	TRP	0	-0.029	-0.003	12.881	0.013	0.013	0.000	0.000	0.000	0.000
40	A	42	ILE	0	-0.027	-0.021	16.307	0.031	0.031	0.000	0.000	0.000	0.000
41	A	43	PRO	0	0.007	0.012	19.004	0.002	0.002	0.000	0.000	0.000	0.000
42	A	44	PRO	0	-0.018	-0.006	22.647	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.018	0.002	23.803	0.015	0.015	0.000	0.000	0.000	0.000
44	A	46	TYR	0	-0.065	-0.052	25.690	0.021	0.021	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.750	0.881	29.223	0.134	0.134	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.028	0.024	32.651	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.053	-0.065	33.771	0.010	0.010	0.000	0.000	0.000	0.000
48	A	50	SER	0	0.006	-0.002	35.855	0.008	0.008	0.000	0.000	0.000	0.000
49	A	51	GLN	0	-0.004	-0.013	33.693	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.007	-0.004	32.775	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	53	ASP	-1	-0.775	-0.850	32.485	-0.170	-0.170	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.007	0.005	27.335	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.056	0.028	27.687	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	56	TYR	0	-0.035	-0.050	24.356	0.004	0.004	0.000	0.000	0.000	0.000
55	A	57	GLY	0	-0.002	0.014	30.757	0.007	0.007	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.044	-0.028	31.504	0.006	0.006	0.000	0.000	0.000	0.000
57	A	59	TYR	0	-0.005	-0.017	33.162	0.007	0.007	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.805	-0.908	34.359	-0.133	-0.133	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.027	0.012	29.640	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	62	TYR	0	0.003	0.008	29.908	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.742	-0.842	31.972	-0.133	-0.133	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.006	0.004	25.866	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	65	GLY	0	-0.003	0.003	28.712	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.812	-0.891	31.170	-0.140	-0.140	0.000	0.000	0.000	0.000
65	A	67	PHE	0	0.043	0.023	33.175	0.009	0.009	0.000	0.000	0.000	0.000
66	A	68	HIS	0	-0.027	-0.019	36.583	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.027	-0.035	36.627	0.010	0.010	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.837	0.916	37.693	0.107	0.107	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.033	0.025	39.335	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	72	THR	0	-0.035	-0.013	34.939	0.004	0.004	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.006	0.013	34.237	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.855	0.944	30.938	0.130	0.130	0.000	0.000	0.000	0.000
73	A	75	THR	0	0.074	0.034	28.008	0.009	0.009	0.000	0.000	0.000	0.000
74	A	76	LYS	1	0.918	0.977	28.374	0.191	0.191	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.042	-0.065	24.661	0.005	0.005	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.051	0.029	26.105	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	79	THR	0	-0.034	-0.021	27.955	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.879	0.938	26.792	0.144	0.144	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.044	0.025	25.726	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	82	GLU	-1	-0.827	-0.917	24.831	-0.162	-0.162	0.000	0.000	0.000	0.000
81	A	83	LEU	0	0.031	0.023	20.850	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	84	GLN	0	-0.002	-0.016	20.965	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.038	-0.018	20.693	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	86	ALA	0	0.011	0.000	18.669	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	87	ILE	0	0.014	0.002	16.386	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.968	0.997	15.651	0.122	0.122	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.023	-0.009	15.789	0.010	0.010	0.000	0.000	0.000	0.000
88	A	90	LEU	0	0.014	0.012	12.123	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	91	HIS	0	-0.018	-0.014	11.203	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.111	-0.050	11.526	0.010	0.010	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.898	0.932	9.170	0.345	0.345	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.911	-0.939	6.412	-0.556	-0.556	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.056	-0.012	6.620	-0.328	-0.328	0.000	0.000	0.000	0.000
94	A	96	ASN	0	-0.058	-0.046	7.664	0.385	0.385	0.000	0.000	0.000	0.000
95	A	97	VAL	0	0.009	-0.008	10.569	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	TYR	0	-0.023	-0.010	11.057	0.005	0.005	0.000	0.000	0.000	0.000
97	A	99	GLY	0	0.024	0.003	16.195	0.022	0.022	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.770	-0.871	19.901	-0.335	-0.335	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.002	0.018	22.465	0.025	0.025	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.010	-0.004	25.270	0.003	0.003	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.016	-0.025	28.673	0.013	0.013	0.000	0.000	0.000	0.000
102	A	104	ASN	0	-0.039	0.002	31.117	0.007	0.007	0.000	0.000	0.000	0.000
103	A	105	HIS	0	-0.004	-0.003	32.793	0.011	0.011	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.859	0.939	34.622	0.138	0.138	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.043	0.024	36.741	0.006	0.006	0.000	0.000	0.000	0.000
106	A	108	GLY	0	-0.002	-0.020	38.300	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	109	ALA	0	-0.005	0.012	40.710	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.797	-0.890	42.955	-0.101	-0.101	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.013	-0.007	45.073	0.004	0.004	0.000	0.000	0.000	0.000
110	A	112	THR	0	0.000	-0.003	47.458	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.805	-0.864	47.923	-0.085	-0.085	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.861	-0.904	51.383	-0.066	-0.066	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.014	-0.002	49.500	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.021	0.011	52.941	0.002	0.002	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.015	0.002	51.296	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.030	0.030	51.586	0.004	0.004	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.846	-0.934	51.417	-0.075	-0.075	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.020	-0.018	46.904	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.811	-0.906	49.639	-0.079	-0.079	0.000	0.000	0.000	0.000
120	A	122	PRO	0	-0.040	-0.021	46.675	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.045	-0.012	45.321	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.862	-0.928	45.190	-0.093	-0.093	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.866	0.924	42.247	0.114	0.114	0.000	0.000	0.000	0.000
124	A	126	ASN	0	-0.064	-0.056	44.215	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.856	0.928	47.595	0.074	0.074	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.022	0.016	50.983	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	129	ILE	0	-0.076	-0.036	52.802	0.003	0.003	0.000	0.000	0.000	0.000
128	A	130	SER	0	0.002	-0.005	55.357	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.024	0.023	56.594	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.868	-0.951	56.381	-0.067	-0.067	0.000	0.000	0.000	0.000
131	A	133	HIS	0	-0.079	-0.034	55.563	0.002	0.002	0.000	0.000	0.000	0.000
132	A	134	LEU	0	0.025	0.019	56.156	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	135	ILE	0	-0.019	0.019	50.798	0.001	0.001	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.863	0.906	52.905	0.065	0.065	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.037	0.027	47.633	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	138	TRP	0	-0.048	-0.030	45.006	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	THR	0	0.010	-0.037	44.271	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	140	HIS	0	0.021	0.030	44.405	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	141	PHE	0	-0.033	-0.016	39.055	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	142	HIS	0	-0.024	-0.038	42.702	0.002	0.002	0.000	0.000	0.000	0.000
141	A	143	PHE	0	-0.033	0.002	37.908	0.000	0.000	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.017	0.006	41.257	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	GLY	0	-0.003	0.004	40.829	0.003	0.003	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.792	0.883	35.293	0.126	0.126	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.032	0.018	39.444	0.003	0.003	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.005	-0.032	40.368	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.018	0.010	35.867	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	TYR	0	-0.107	-0.078	32.397	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	151	SER	0	0.007	0.003	34.977	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	152	ASP	-1	-0.872	-0.933	37.153	-0.097	-0.097	0.000	0.000	0.000	0.000
151	A	153	PHE	0	-0.004	0.014	38.332	0.005	0.005	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.805	0.913	40.135	0.096	0.096	0.000	0.000	0.000	0.000
153	A	155	TRP	0	-0.013	-0.016	35.925	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	HIS	1	0.880	0.910	42.524	0.092	0.092	0.000	0.000	0.000	0.000
155	A	157	TRP	0	0.059	0.013	44.683	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	158	TYR	0	0.006	0.008	45.595	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	159	HIS	0	-0.059	-0.020	40.946	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	160	PHE	0	-0.063	-0.039	39.097	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.780	-0.879	41.852	-0.107	-0.107	0.000	0.000	0.000	0.000
160	A	162	GLY	0	0.028	-0.002	43.436	0.006	0.006	0.000	0.000	0.000	0.000
161	A	163	THR	0	-0.079	-0.026	43.431	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	164	ASP	-1	-0.747	-0.875	43.311	-0.107	-0.107	0.000	0.000	0.000	0.000
163	A	165	TRP	0	-0.051	-0.049	45.810	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.700	-0.793	48.177	-0.071	-0.071	0.000	0.000	0.000	0.000
165	A	167	GLU	-1	-0.791	-0.887	50.104	-0.077	-0.077	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.126	-0.085	52.156	0.003	0.003	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.818	0.873	55.824	0.066	0.066	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.847	0.925	52.376	0.073	0.073	0.000	0.000	0.000	0.000
169	A	171	LEU	0	0.004	0.015	52.889	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	ASN	0	-0.016	0.003	45.919	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	173	ARG	1	0.893	0.948	49.178	0.075	0.075	0.000	0.000	0.000	0.000
172	A	174	ILE	0	-0.006	0.010	45.196	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	175	TYR	0	-0.022	-0.023	47.378	0.003	0.003	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.884	0.939	43.028	0.104	0.104	0.000	0.000	0.000	0.000
175	A	177	PHE	0	-0.029	-0.022	45.160	0.004	0.004	0.000	0.000	0.000	0.000
176	A	178	GLN	0	0.008	-0.013	49.438	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	179	GLY	0	-0.002	-0.007	51.852	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	LYS	1	0.886	0.943	48.482	0.080	0.080	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.024	0.032	44.788	-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)