FMO DATABASE

FMODB ID: 8NN2Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1975562.334987
FMO2-HF: Nuclear repulsion	1906071.439441
FMO2-HF: Total energy	-69490.895546
FMO2-MP2: Total energy	-69697.318205

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.
-12.194	-10.772	12.405	-6.409	-7.421	-0.033

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 : 0.011 / q_NPA : -0.005

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	-0.058	-0.018	2.860	-0.466	1.507	0.105	-0.836	-1.243	0.002
4	A	5	THR	0	0.018	0.011	5.865	0.123	0.123	0.000	0.000	0.000	0.000
5	A	6	GLN	0	-0.003	-0.001	9.375	0.002	0.002	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.044	-0.052	11.370	0.103	0.103	0.000	0.000	0.000	0.000
7	A	8	TRP	0	0.024	0.001	13.783	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.021	0.000	17.726	0.029	0.029	0.000	0.000	0.000	0.000
9	A	10	VAL	0	-0.001	-0.003	20.531	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.889	0.961	23.080	0.136	0.136	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.051	-0.051	26.800	0.003	0.003	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.029	-0.010	29.167	0.004	0.004	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.864	0.940	28.004	0.112	0.112	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.816	0.883	28.226	0.144	0.144	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.004	-0.006	30.784	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.048	-0.022	29.747	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.067	0.035	32.809	0.005	0.005	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.028	0.005	35.497	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	ASN	0	0.022	0.003	33.793	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.008	0.014	30.509	0.004	0.004	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.020	-0.003	30.095	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.014	-0.007	23.859	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.030	-0.012	26.691	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.024	-0.019	18.274	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.036	0.015	23.684	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	27	ASN	0	0.016	0.000	25.459	0.005	0.005	0.000	0.000	0.000	0.000
27	A	28	HIS	0	-0.005	0.009	22.298	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.017	0.017	20.069	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.014	-0.020	22.075	0.005	0.005	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.020	0.016	24.832	0.007	0.007	0.000	0.000	0.000	0.000
31	A	32	TRP	0	-0.009	-0.011	17.183	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.939	0.963	21.301	0.163	0.163	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.074	-0.039	22.355	0.012	0.012	0.000	0.000	0.000	0.000
34	A	35	HIS	1	0.866	0.925	22.096	0.140	0.140	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.065	0.036	20.484	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	37	MET	0	-0.063	-0.007	17.121	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.000	0.006	17.307	0.005	0.005	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.012	0.019	14.455	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.002	0.008	12.996	0.035	0.035	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.007	-0.012	13.985	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.003	0.013	13.197	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	43	TRP	0	0.037	0.009	13.460	-0.061	-0.061	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.028	-0.008	11.935	0.015	0.015	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.071	0.038	11.714	0.072	0.072	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.006	0.012	15.693	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.032	-0.006	17.427	0.031	0.031	0.000	0.000	0.000	0.000
47	A	48	MET	0	-0.008	0.015	20.007	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.026	-0.020	18.710	0.012	0.012	0.000	0.000	0.000	0.000
49	A	50	THR	0	0.015	0.016	20.742	0.021	0.021	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.814	-0.907	14.545	-0.473	-0.473	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.005	-0.013	17.088	0.045	0.045	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.015	-0.008	13.873	-0.044	-0.044	0.000	0.000	0.000	0.000
53	A	54	GLN	0	0.015	0.014	17.319	0.013	0.013	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.037	-0.007	19.642	0.014	0.014	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.038	0.023	22.725	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.012	-0.002	25.479	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.043	-0.033	27.271	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.000	-0.012	25.206	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.018	0.012	28.367	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.010	0.005	26.125	0.004	0.004	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.005	0.023	28.858	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.018	-0.008	25.046	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	TRP	0	-0.026	-0.024	28.382	0.003	0.003	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.025	-0.009	30.352	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.020	-0.004	31.379	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.013	0.006	29.360	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.054	-0.019	26.260	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.776	-0.854	23.883	-0.186	-0.186	0.000	0.000	0.000	0.000
69	A	70	TYR	0	-0.035	-0.016	15.886	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	TRP	0	0.013	-0.020	21.747	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	GLN	0	0.005	0.022	14.904	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	73	ASN	0	0.017	-0.011	18.175	0.019	0.019	0.000	0.000	0.000	0.000
73	A	74	TRP	0	0.018	0.009	10.480	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.020	-0.002	15.142	0.022	0.022	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.815	-0.895	12.037	-0.254	-0.254	0.000	0.000	0.000	0.000
76	A	77	GLY	0	-0.012	0.008	13.488	0.042	0.042	0.000	0.000	0.000	0.000
77	A	78	GLY	0	-0.038	-0.023	16.385	0.034	0.034	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.005	-0.008	17.709	0.018	0.018	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.033	-0.003	21.066	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.038	-0.004	19.607	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.049	-0.010	22.988	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.029	0.001	22.896	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.005	0.002	24.988	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	ASN	0	0.049	0.014	26.068	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.029	0.015	27.489	0.009	0.009	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.007	0.000	30.248	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.019	0.004	31.341	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.086	0.048	28.818	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.069	-0.053	28.670	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.027	-0.010	23.482	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.022	0.011	27.972	0.007	0.007	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.002	0.013	22.893	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.008	0.009	26.196	0.009	0.009	0.000	0.000	0.000	0.000
94	A	95	TRP	0	-0.006	0.014	22.622	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.022	-0.025	24.267	0.009	0.009	0.000	0.000	0.000	0.000
96	A	97	ASN	0	0.000	-0.011	22.635	0.002	0.002	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.017	0.006	18.900	0.012	0.012	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.065	0.041	15.938	0.016	0.016	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.120	-0.091	11.453	-0.110	-0.110	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.034	-0.021	14.442	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.019	0.020	13.410	0.007	0.007	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.013	0.006	16.607	0.005	0.005	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.008	-0.005	19.912	0.008	0.008	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.816	0.916	21.394	0.148	0.148	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.002	-0.006	22.328	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	107	TRP	0	-0.022	-0.014	21.296	0.012	0.012	0.000	0.000	0.000	0.000
107	A	108	THR	0	0.013	-0.032	19.293	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.079	-0.036	18.237	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.023	-0.019	17.917	0.020	0.020	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.014	0.000	19.233	0.016	0.016	0.000	0.000	0.000	0.000
111	A	112	PRO	0	0.042	0.016	20.658	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.015	0.000	22.017	0.008	0.008	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.841	0.948	21.919	0.210	0.210	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.013	-0.001	25.070	0.003	0.003	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.025	-0.007	22.982	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	ASN	0	0.050	0.031	27.286	0.006	0.006	0.000	0.000	0.000	0.000
117	A	118	TYR	0	-0.024	-0.054	27.290	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	ASN	0	0.013	0.003	29.804	0.009	0.009	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.004	-0.007	28.756	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.009	0.012	30.578	0.006	0.006	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.003	-0.003	31.358	0.007	0.007	0.000	0.000	0.000	0.000
122	A	123	TRP	0	-0.021	-0.018	23.157	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.000	0.008	29.194	0.006	0.006	0.000	0.000	0.000	0.000
124	A	125	PRO	0	-0.022	0.006	24.994	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.006	-0.010	26.687	0.007	0.007	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.067	0.010	24.524	0.007	0.007	0.000	0.000	0.000	0.000
127	A	128	ASN	0	0.020	0.006	18.187	0.006	0.006	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.077	0.044	19.968	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.041	-0.037	16.325	0.039	0.039	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.015	0.040	21.094	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.015	-0.048	18.100	0.010	0.010	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.024	0.028	18.577	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	134	TYR	0	-0.060	-0.052	10.849	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.074	0.030	14.295	0.046	0.046	0.000	0.000	0.000	0.000
135	A	136	TRP	0	0.041	0.026	5.333	-0.046	-0.046	0.000	0.000	0.000	0.000
136	A	137	THR	0	-0.028	-0.004	10.635	0.101	0.101	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.911	0.938	8.974	0.360	0.360	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.006	0.019	9.754	0.040	0.040	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.071	0.036	9.512	0.035	0.035	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.017	-0.021	3.102	-0.293	0.067	0.129	-0.107	-0.382	0.000
141	A	142	ILE	0	-0.031	-0.006	7.243	-0.068	-0.068	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.702	-0.755	8.268	-1.073	-1.073	0.000	0.000	0.000	0.000
143	A	144	TYR	0	-0.026	-0.029	10.027	0.103	0.103	0.000	0.000	0.000	0.000
144	A	145	TYR	0	0.018	-0.016	11.811	0.048	0.048	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.056	-0.033	16.776	0.027	0.027	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.037	0.024	19.340	0.008	0.008	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.715	-0.805	21.888	-0.144	-0.144	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.005	-0.014	24.833	0.018	0.018	0.000	0.000	0.000	0.000
149	A	150	TRP	0	0.042	0.017	23.536	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.043	0.029	23.963	0.015	0.015	0.000	0.000	0.000	0.000
151	A	152	THR	0	-0.026	-0.025	24.521	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.013	-0.005	18.592	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.774	0.895	23.090	0.128	0.128	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.026	0.007	18.119	0.009	0.009	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.010	-0.007	19.227	0.018	0.018	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.022	0.006	18.048	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.029	-0.008	17.528	0.036	0.036	0.000	0.000	0.000	0.000
158	A	159	TYR	0	-0.029	-0.015	19.797	-0.018	-0.018	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.909	0.939	18.286	0.192	0.192	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.021	0.035	23.541	0.007	0.007	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.015	-0.009	25.681	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.006	0.010	25.230	0.004	0.004	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.873	0.924	28.008	0.106	0.106	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.025	-0.015	28.459	0.003	0.003	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.791	-0.844	28.635	-0.138	-0.138	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.064	0.036	31.831	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	GLY	0	-0.012	-0.011	31.591	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.004	0.006	29.759	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.057	-0.041	24.555	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.733	-0.846	24.646	-0.116	-0.116	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.029	-0.012	20.853	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.018	0.000	18.898	0.020	0.020	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.012	0.010	15.122	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	175	THR	0	0.011	-0.005	12.752	0.079	0.079	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.004	-0.005	8.613	-0.067	-0.067	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.888	0.951	6.447	1.250	1.250	0.000	0.000	0.000	0.000
177	A	178	TYR	0	0.056	0.004	5.170	-0.789	-0.756	-0.001	-0.020	-0.012	0.000
178	A	179	ASN	0	-0.016	0.002	2.790	-0.841	0.287	1.285	-1.162	-1.253	0.011
179	A	180	ALA	0	0.011	0.016	2.609	-1.751	-1.195	0.726	-0.050	-1.233	0.000
180	A	181	PRO	0	0.028	0.013	1.889	-9.342	-12.119	10.161	-4.174	-3.209	-0.046
181	A	182	SER	0	-0.015	-0.025	4.068	-0.324	-0.175	0.000	-0.060	-0.089	0.000
182	A	183	ILE	0	-0.024	0.008	6.525	0.182	0.182	0.000	0.000	0.000	0.000

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