FMO DATABASE

FMODB ID: 1664Z

Calculation Name: 3LB9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LB9

Chain ID: A

ChEMBL ID:

UniProt ID: P09850

Base Structure: X-ray

Registration Date: 2023-09-27

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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1972053.666193
FMO2-HF: Nuclear repulsion	1902564.332134
FMO2-HF: Total energy	-69489.33406
FMO2-MP2: Total energy	-69695.735914

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-11.276	-8.654	11.354	-5.698	-8.281	-0.03

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.003

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	4	PHE	0	-0.071	-0.023	2.787	-1.007	1.453	0.175	-1.038	-1.598	0.001
4	A	5	THR	0	0.026	0.012	5.863	0.211	0.211	0.000	0.000	0.000	0.000
5	A	6	GLN	0	-0.025	-0.012	8.923	-0.005	-0.005	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.041	-0.039	11.048	0.118	0.118	0.000	0.000	0.000	0.000
7	A	8	TRP	0	0.016	-0.002	13.241	0.003	0.003	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.028	-0.010	17.267	0.032	0.032	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.010	0.007	20.240	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.980	1.009	22.675	0.147	0.147	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.047	-0.027	26.325	0.003	0.003	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.017	-0.014	28.683	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.928	0.977	27.856	0.106	0.106	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.875	0.934	28.037	0.157	0.157	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.016	-0.006	30.416	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.027	-0.035	29.736	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.048	0.039	32.589	0.006	0.006	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.032	0.005	34.978	0.005	0.005	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.003	-0.027	33.178	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.022	0.003	29.738	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.003	-0.023	29.744	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.025	-0.008	23.461	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.016	-0.014	26.154	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	25	PHE	0	0.002	0.000	18.070	0.000	0.000	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.059	0.022	23.360	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.011	-0.011	25.419	0.008	0.008	0.000	0.000	0.000	0.000
27	A	28	HIS	0	0.005	0.006	21.628	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.004	0.020	20.162	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.017	0.000	21.831	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.020	0.020	24.117	0.008	0.008	0.000	0.000	0.000	0.000
31	A	32	TRP	0	0.008	-0.022	16.847	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	33	LYS	1	1.002	1.005	20.928	0.175	0.175	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.087	-0.038	22.199	0.013	0.013	0.000	0.000	0.000	0.000
34	A	35	HIS	1	0.867	0.932	21.949	0.153	0.153	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.029	0.017	20.647	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	37	MET	0	-0.092	0.002	17.003	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.002	-0.010	16.492	0.009	0.009	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.019	0.008	14.315	-0.037	-0.037	0.000	0.000	0.000	0.000
39	A	40	GLY	0	-0.006	-0.004	12.688	0.037	0.037	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.019	-0.020	13.620	0.007	0.007	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.023	-0.005	12.956	0.018	0.018	0.000	0.000	0.000	0.000
42	A	43	TRP	0	0.069	0.034	13.505	-0.086	-0.086	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.052	-0.019	11.998	0.021	0.021	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.109	0.049	12.105	0.024	0.024	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.004	-0.009	15.438	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	47	VAL	0	0.007	0.015	17.226	0.042	0.042	0.000	0.000	0.000	0.000
47	A	48	MET	0	-0.015	0.025	19.419	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.016	-0.015	18.060	0.017	0.017	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.038	-0.020	20.152	0.024	0.024	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.870	-0.934	14.101	-0.542	-0.542	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.002	0.017	17.379	0.040	0.040	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.015	-0.046	13.790	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	54	GLN	0	-0.014	0.005	17.297	0.012	0.012	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.055	-0.025	19.632	0.011	0.011	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.023	0.024	22.593	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.019	-0.007	25.296	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.023	-0.005	27.165	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.007	-0.001	24.974	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.006	-0.004	28.054	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.041	0.028	25.280	0.006	0.006	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.021	0.007	28.244	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.026	-0.015	24.968	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	TRP	0	0.008	0.005	28.324	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.039	-0.003	29.887	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.003	-0.003	30.962	0.003	0.003	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.038	-0.062	28.139	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.063	0.040	26.019	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.826	-0.908	24.094	-0.201	-0.201	0.000	0.000	0.000	0.000
69	A	70	TYR	0	-0.019	0.007	16.160	0.006	0.006	0.000	0.000	0.000	0.000
70	A	71	TRP	0	0.026	-0.007	21.707	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.012	-0.004	13.854	0.009	0.009	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.013	-0.019	18.364	0.009	0.009	0.000	0.000	0.000	0.000
73	A	74	TRP	0	0.025	0.018	10.315	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.026	-0.015	15.183	0.020	0.020	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.896	-0.933	11.719	-0.279	-0.279	0.000	0.000	0.000	0.000
76	A	77	GLY	0	-0.016	-0.002	13.628	0.054	0.054	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.011	0.012	16.939	0.035	0.035	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.001	-0.009	17.931	0.020	0.020	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.040	-0.011	21.035	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.033	-0.009	19.493	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.033	0.002	22.922	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.027	0.018	22.913	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.017	0.015	24.981	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	ASN	0	0.011	-0.010	26.106	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.041	0.018	27.544	0.010	0.010	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.012	0.004	30.251	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.012	0.000	31.874	0.001	0.001	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.064	0.030	28.281	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.076	-0.048	28.096	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.003	-0.013	23.409	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.011	0.017	28.037	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	VAL	0	0.003	0.000	23.091	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.013	-0.012	26.110	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	TRP	0	-0.008	0.027	22.437	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.008	-0.034	24.055	0.010	0.010	0.000	0.000	0.000	0.000
96	A	97	ASN	0	0.024	-0.006	23.528	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.001	0.021	18.833	0.009	0.009	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.017	0.018	16.062	0.020	0.020	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.084	-0.025	12.057	-0.087	-0.087	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.015	0.001	14.353	0.004	0.004	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.025	0.023	13.409	0.006	0.006	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.007	0.009	16.455	0.008	0.008	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.023	0.008	19.748	0.010	0.010	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.831	0.945	20.903	0.156	0.156	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.002	-0.025	21.595	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	TRP	0	-0.022	-0.027	20.737	0.019	0.019	0.000	0.000	0.000	0.000
107	A	108	THR	0	0.029	0.002	19.303	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.011	0.000	18.087	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.036	-0.018	17.704	0.023	0.023	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.004	-0.004	18.819	0.015	0.015	0.000	0.000	0.000	0.000
111	A	112	PRO	0	0.022	0.000	20.247	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.019	-0.007	21.707	0.009	0.009	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.855	0.963	22.197	0.236	0.236	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.006	-0.017	24.873	0.005	0.005	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.010	0.002	22.813	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ASN	0	0.053	0.040	27.245	0.005	0.005	0.000	0.000	0.000	0.000
117	A	118	TYR	0	-0.016	-0.032	27.065	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	119	ASN	0	0.023	0.022	29.500	0.009	0.009	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.011	-0.006	28.630	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.012	0.022	30.329	0.007	0.007	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.002	-0.010	30.830	0.008	0.008	0.000	0.000	0.000	0.000
122	A	123	TRP	0	-0.046	-0.013	23.045	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	124	ALA	0	-0.008	-0.001	29.316	0.006	0.006	0.000	0.000	0.000	0.000
124	A	125	PRO	0	-0.046	-0.012	25.149	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.001	-0.010	26.672	0.008	0.008	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.109	0.027	24.212	0.007	0.007	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.017	0.011	17.847	0.008	0.008	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.079	0.036	20.470	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.025	-0.027	15.949	0.038	0.038	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.014	0.018	20.860	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	132	THR	0	0.011	-0.022	17.543	0.013	0.013	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.011	0.007	18.871	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	134	TYR	0	-0.120	-0.055	10.433	0.009	0.009	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.054	0.019	14.043	0.054	0.054	0.000	0.000	0.000	0.000
135	A	136	TRP	0	0.026	0.012	5.290	-0.088	-0.088	0.000	0.000	0.000	0.000
136	A	137	THR	0	-0.009	-0.004	10.265	0.125	0.125	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.918	0.954	8.953	0.418	0.418	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.005	0.029	9.577	0.051	0.051	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.070	0.042	9.580	0.049	0.049	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.004	-0.023	3.093	-0.196	0.162	0.124	-0.103	-0.379	0.000
141	A	142	ILE	0	-0.037	-0.013	7.316	-0.123	-0.123	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.738	-0.835	8.063	-1.250	-1.250	0.000	0.000	0.000	0.000
143	A	144	TYR	0	-0.033	-0.020	9.826	0.098	0.098	0.000	0.000	0.000	0.000
144	A	145	TYR	0	0.014	-0.004	11.724	0.058	0.058	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.046	-0.030	16.283	0.034	0.034	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.015	0.016	19.043	0.009	0.009	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.722	-0.838	21.584	-0.168	-0.168	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.002	-0.016	24.399	0.021	0.021	0.000	0.000	0.000	0.000
149	A	150	TRP	0	0.048	0.009	23.061	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.037	0.026	23.938	0.014	0.014	0.000	0.000	0.000	0.000
151	A	152	THR	0	-0.081	-0.066	24.462	0.007	0.007	0.000	0.000	0.000	0.000
152	A	153	TYR	0	0.015	0.013	18.331	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.776	0.891	22.397	0.130	0.130	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.034	0.008	17.806	0.011	0.011	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.045	-0.009	19.364	0.009	0.009	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.056	0.010	17.531	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.044	-0.010	17.174	0.040	0.040	0.000	0.000	0.000	0.000
158	A	159	TYR	0	0.026	0.009	19.495	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.929	0.953	18.485	0.187	0.187	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.009	0.011	22.835	0.010	0.010	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.007	0.000	25.076	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.024	-0.016	24.726	0.005	0.005	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.924	0.971	27.726	0.109	0.109	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.006	-0.013	27.817	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.758	-0.874	28.721	-0.152	-0.152	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.004	0.003	31.801	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	GLY	0	-0.039	-0.024	30.668	0.004	0.004	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.010	0.002	29.433	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.102	-0.059	24.087	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.784	-0.889	24.376	-0.122	-0.122	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.037	-0.018	20.230	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.026	0.005	18.279	0.026	0.026	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.009	0.005	14.862	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	175	THR	0	0.001	0.005	11.829	0.079	0.079	0.000	0.000	0.000	0.000
175	A	176	THR	0	0.024	0.006	8.795	-0.122	-0.122	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.950	0.994	6.347	1.305	1.305	0.000	0.000	0.000	0.000
177	A	178	TYR	0	0.021	-0.002	5.279	-0.933	-0.924	-0.001	-0.016	0.008	0.000
178	A	179	ASN	0	0.006	0.002	2.676	-0.310	0.517	2.122	-1.497	-1.453	0.011
179	A	180	ALA	0	-0.045	-0.018	2.439	-1.672	-1.859	1.452	0.328	-1.593	0.000
180	A	181	PRO	0	0.011	0.005	2.070	-8.192	-9.321	7.480	-3.275	-3.076	-0.041
181	A	182	SER	0	-0.001	-0.011	3.871	-0.478	-0.194	0.002	-0.097	-0.190	-0.001
182	A	183	ILE	0	0.022	0.023	6.671	0.148	0.148	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)