FMO DATABASE

FMODB ID: GYYN1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1973212.666225
FMO2-HF: Nuclear repulsion	1903722.422694
FMO2-HF: Total energy	-69490.243531
FMO2-MP2: Total energy	-69696.605604

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.
-10.561	-8.186	11.36	-5.663	-8.07	-0.027

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 : 0.014 / q_NPA : 0.001

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	-0.070	-0.024	2.755	-0.858	1.273	0.117	-0.873	-1.375	0.003
4	A	5	THR	0	0.018	0.008	5.946	0.177	0.177	0.000	0.000	0.000	0.000
5	A	6	GLN	0	-0.014	-0.007	9.263	0.011	0.011	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.039	-0.046	11.241	0.113	0.113	0.000	0.000	0.000	0.000
7	A	8	TRP	0	0.025	0.004	13.547	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.023	-0.017	17.449	0.031	0.031	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.005	0.006	20.335	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.977	1.024	22.852	0.135	0.135	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.063	-0.050	26.503	0.002	0.002	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.014	-0.012	28.866	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.860	0.941	27.789	0.105	0.105	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.844	0.910	27.889	0.147	0.147	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.013	-0.010	30.558	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.031	-0.016	29.673	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.056	0.028	32.699	0.005	0.005	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.032	0.000	35.102	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	ASN	0	0.016	-0.006	33.261	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	21	ALA	0	-0.015	0.004	29.972	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.026	-0.012	29.861	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.033	-0.018	23.637	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.000	-0.020	26.257	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	25	PHE	0	0.007	0.001	18.082	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.052	0.020	23.481	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.002	-0.006	25.532	0.007	0.007	0.000	0.000	0.000	0.000
27	A	28	HIS	0	0.019	0.017	21.750	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.001	0.015	20.070	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.001	-0.012	21.965	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.019	0.022	24.298	0.008	0.008	0.000	0.000	0.000	0.000
31	A	32	TRP	0	0.008	-0.009	17.149	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	33	LYS	1	0.946	0.976	21.027	0.168	0.168	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.081	-0.033	22.212	0.013	0.013	0.000	0.000	0.000	0.000
34	A	35	HIS	1	0.877	0.936	22.101	0.135	0.135	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.039	0.023	20.653	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	MET	0	-0.091	-0.025	17.044	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.022	0.009	16.486	0.008	0.008	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.023	0.022	14.210	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	40	GLY	0	-0.001	-0.001	12.697	0.034	0.034	0.000	0.000	0.000	0.000
40	A	41	SER	0	-0.012	-0.020	13.630	0.005	0.005	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.020	0.002	12.987	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	43	TRP	0	0.063	0.035	13.520	-0.074	-0.074	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.040	-0.012	11.984	0.018	0.018	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.092	0.052	11.209	0.079	0.079	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.004	0.000	15.461	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.004	0.007	17.155	0.038	0.038	0.000	0.000	0.000	0.000
47	A	48	MET	0	-0.010	0.034	19.486	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.018	-0.015	18.122	0.015	0.015	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.035	-0.017	20.213	0.023	0.023	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.874	-0.927	14.411	-0.472	-0.472	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.023	0.020	17.377	0.039	0.039	0.000	0.000	0.000	0.000
52	A	53	TYR	0	-0.011	-0.029	13.495	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	54	GLN	0	0.008	0.002	17.292	0.016	0.016	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.058	-0.020	19.637	0.011	0.011	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.027	0.024	22.597	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	GLY	0	-0.032	-0.007	25.298	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.034	-0.008	27.166	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.007	-0.003	25.001	0.003	0.003	0.000	0.000	0.000	0.000
59	A	60	ASN	0	0.018	0.001	28.053	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.021	0.017	25.570	0.006	0.006	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.025	0.017	28.296	0.002	0.002	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.030	-0.020	24.955	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	TRP	0	-0.019	-0.002	28.365	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.045	-0.003	29.925	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.004	0.002	30.985	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.014	-0.015	28.690	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.043	-0.001	25.967	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.782	-0.865	23.837	-0.200	-0.200	0.000	0.000	0.000	0.000
69	A	70	TYR	0	-0.019	-0.005	15.888	0.006	0.006	0.000	0.000	0.000	0.000
70	A	71	TRP	0	0.032	-0.007	21.684	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	GLN	0	-0.003	0.013	14.879	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	73	ASN	0	0.012	-0.012	18.323	0.013	0.013	0.000	0.000	0.000	0.000
73	A	74	TRP	0	0.029	0.015	10.505	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.034	-0.011	15.164	0.020	0.020	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.887	-0.918	11.966	-0.252	-0.252	0.000	0.000	0.000	0.000
76	A	77	GLY	0	-0.007	0.002	13.621	0.049	0.049	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.020	0.018	16.918	0.033	0.033	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.006	-0.013	17.929	0.021	0.021	0.000	0.000	0.000	0.000
79	A	80	ILE	0	-0.043	-0.013	21.032	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.031	-0.005	19.441	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.053	-0.017	22.917	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.020	0.014	22.891	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.013	0.012	24.973	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	ASN	0	0.021	0.000	26.100	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.037	0.018	27.515	0.009	0.009	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.010	0.006	30.228	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.008	-0.005	31.865	0.002	0.002	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.079	0.028	28.298	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.082	-0.058	28.116	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	91	TYR	0	0.001	-0.004	23.264	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.018	0.017	28.059	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.003	-0.007	22.734	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.006	-0.005	26.105	0.005	0.005	0.000	0.000	0.000	0.000
94	A	95	TRP	0	-0.002	0.012	22.269	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.002	-0.022	24.052	0.010	0.010	0.000	0.000	0.000	0.000
96	A	97	ASN	0	0.013	-0.006	22.936	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.022	0.031	19.059	0.011	0.011	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.010	0.011	16.062	0.020	0.020	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.110	-0.059	11.312	-0.109	-0.109	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.012	-0.001	14.353	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.036	0.027	13.291	0.005	0.005	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.010	0.004	16.485	0.006	0.006	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.027	0.012	19.766	0.011	0.011	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.827	0.951	20.905	0.149	0.149	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.028	-0.030	21.599	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	TRP	0	-0.051	-0.033	20.733	0.017	0.017	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.008	-0.036	19.331	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.029	-0.008	18.052	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.034	-0.017	17.709	0.022	0.022	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.019	-0.001	18.844	0.014	0.014	0.000	0.000	0.000	0.000
111	A	112	PRO	0	0.027	0.007	20.473	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.007	-0.018	21.784	0.009	0.009	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.847	0.949	21.961	0.224	0.224	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.003	-0.011	24.940	0.004	0.004	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.023	-0.001	23.029	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	ASN	0	0.050	0.040	27.321	0.004	0.004	0.000	0.000	0.000	0.000
117	A	118	TYR	0	-0.016	-0.050	27.100	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	119	ASN	0	0.013	0.020	29.574	0.009	0.009	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.018	-0.012	28.699	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.013	0.018	30.410	0.007	0.007	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.003	-0.008	31.277	0.007	0.007	0.000	0.000	0.000	0.000
122	A	123	TRP	0	-0.041	-0.018	23.046	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.001	0.002	29.310	0.006	0.006	0.000	0.000	0.000	0.000
124	A	125	PRO	0	-0.031	-0.002	25.097	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.013	-0.019	26.671	0.009	0.009	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.117	0.036	24.205	0.006	0.006	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.011	0.002	17.827	0.009	0.009	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.072	0.031	20.473	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.034	-0.026	15.886	0.036	0.036	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.019	0.023	20.979	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	132	THR	0	0.005	-0.024	17.622	0.014	0.014	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.008	0.003	18.863	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	134	TYR	0	-0.072	-0.064	10.569	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.066	0.029	14.131	0.048	0.048	0.000	0.000	0.000	0.000
135	A	136	TRP	0	0.025	0.018	5.051	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	137	THR	0	-0.006	0.007	10.321	0.116	0.116	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.895	0.929	9.143	0.412	0.412	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.001	0.035	9.573	0.047	0.047	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.070	0.039	9.529	0.042	0.042	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.002	-0.022	3.207	-0.240	0.095	0.087	-0.093	-0.328	0.000
141	A	142	ILE	0	-0.034	-0.014	7.329	-0.099	-0.099	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.687	-0.763	8.134	-1.159	-1.159	0.000	0.000	0.000	0.000
143	A	144	TYR	0	-0.022	-0.020	9.957	0.093	0.093	0.000	0.000	0.000	0.000
144	A	145	TYR	0	-0.004	-0.028	11.555	0.049	0.049	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.049	-0.030	16.427	0.033	0.033	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.021	0.018	19.238	0.007	0.007	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.705	-0.790	21.730	-0.147	-0.147	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.012	-0.012	24.538	0.020	0.020	0.000	0.000	0.000	0.000
149	A	150	TRP	0	0.071	0.026	23.210	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.023	0.025	23.946	0.013	0.013	0.000	0.000	0.000	0.000
151	A	152	THR	0	-0.063	-0.056	24.442	0.007	0.007	0.000	0.000	0.000	0.000
152	A	153	TYR	0	0.022	0.015	18.172	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.760	0.885	22.407	0.114	0.114	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.024	0.001	17.837	0.012	0.012	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.040	-0.008	19.408	0.008	0.008	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.055	0.010	17.743	-0.029	-0.029	0.000	0.000	0.000	0.000
157	A	158	THR	0	-0.053	-0.015	17.674	0.033	0.033	0.000	0.000	0.000	0.000
158	A	159	TYR	0	0.011	0.004	19.711	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.926	0.947	18.161	0.172	0.172	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.003	0.014	23.042	0.009	0.009	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.009	-0.006	25.275	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.019	-0.012	24.759	0.004	0.004	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.905	0.966	27.903	0.096	0.096	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.017	-0.029	27.991	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.777	-0.843	28.833	-0.139	-0.139	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.020	0.010	31.940	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	GLY	0	-0.022	-0.022	30.809	0.004	0.004	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.016	-0.001	29.731	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	170	TYR	0	-0.079	-0.065	24.171	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.752	-0.861	24.504	-0.107	-0.107	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.041	-0.021	20.501	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.031	0.004	18.460	0.023	0.023	0.000	0.000	0.000	0.000
173	A	174	THR	0	0.024	0.018	14.950	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	175	THR	0	0.003	-0.005	12.320	0.073	0.073	0.000	0.000	0.000	0.000
175	A	176	THR	0	0.002	-0.002	8.743	-0.111	-0.111	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.893	0.951	6.338	1.252	1.252	0.000	0.000	0.000	0.000
177	A	178	TYR	0	0.026	-0.002	5.288	-0.871	-0.868	-0.001	-0.017	0.015	0.000
178	A	179	ASN	0	-0.014	-0.003	2.592	0.124	0.811	2.720	-1.804	-1.603	0.012
179	A	180	ALA	0	-0.011	-0.006	2.485	-1.616	-1.851	1.400	0.407	-1.571	0.000
180	A	181	PRO	0	0.010	0.004	2.066	-8.270	-9.120	7.035	-3.168	-3.016	-0.041
181	A	182	SER	0	-0.013	-0.020	3.846	-0.407	-0.103	0.002	-0.115	-0.192	-0.001
182	A	183	ILE	0	-0.010	0.013	6.630	0.125	0.125	0.000	0.000	0.000	0.000

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