FMO DATABASE

FMODB ID: 3JRLL

Calculation Name: 3VOR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VOR

Chain ID: A

ChEMBL ID:

UniProt ID: Q59393

Base Structure: X-ray

Registration Date: 2023-09-23

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	181
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1766469.107654
FMO2-HF: Nuclear repulsion	1699682.611051
FMO2-HF: Total energy	-66786.496603
FMO2-MP2: Total energy	-66980.299962

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:1:GLY)

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

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.
-2.63	-0.793	4.382	-3.591	-2.63	-0.011

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.010

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	3	ASP	-1	-0.860	-0.918	3.809	-5.147	-3.568	-0.002	-1.015	-0.563	0.005
4	A	4	SER	0	-0.080	-0.045	5.436	1.220	1.220	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.952	0.956	7.073	0.603	0.603	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.047	0.023	9.113	0.056	0.056	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.007	0.015	4.335	0.071	0.151	-0.001	-0.018	-0.061	0.000
8	A	8	SER	0	0.017	0.010	6.540	0.448	0.448	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.894	-0.946	7.572	-0.062	-0.062	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.004	0.010	9.872	0.091	0.091	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.005	-0.004	6.469	0.093	0.093	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.003	0.010	9.797	0.018	0.018	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.046	0.025	11.920	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.080	-0.048	12.338	0.037	0.037	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.025	-0.022	11.349	0.036	0.036	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.038	0.016	15.338	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.032	0.018	17.566	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.798	0.902	16.472	-0.496	-0.496	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.019	-0.013	19.237	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.064	0.034	21.595	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.021	-0.001	22.874	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.829	0.912	22.923	-0.254	-0.254	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.868	-0.933	25.777	0.079	0.079	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.061	-0.025	27.588	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.012	-0.040	27.514	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.033	0.032	27.527	0.015	0.015	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.923	0.951	29.983	-0.090	-0.090	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.914	-0.948	33.273	0.102	0.102	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.084	-0.039	33.126	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.893	0.932	31.911	-0.109	-0.109	0.000	0.000	0.000	0.000
31	A	31	TYR	0	0.005	0.007	26.979	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.003	0.003	28.279	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.865	-0.919	29.215	0.156	0.156	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.007	-0.015	24.983	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.006	0.011	28.452	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.002	-0.003	27.189	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.012	-0.002	23.460	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.014	-0.009	23.045	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.005	0.005	26.054	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.065	-0.015	26.070	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.057	0.026	26.877	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.013	-0.005	26.069	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.926	-0.965	27.456	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.034	0.007	30.806	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.002	0.019	24.800	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.924	0.957	28.885	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.033	-0.022	31.398	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.857	-0.899	31.724	0.077	0.077	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.013	-0.001	33.257	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.053	-0.047	33.367	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.006	0.000	32.733	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.001	0.019	26.864	0.012	0.012	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.043	0.020	25.350	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.056	0.015	21.807	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.028	0.015	25.057	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.024	0.046	28.376	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.007	-0.012	23.930	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.013	-0.007	25.492	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.106	-0.056	27.841	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.075	-0.032	29.992	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.037	-0.014	29.611	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.783	0.887	26.276	-0.082	-0.082	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.014	0.021	20.619	0.014	0.014	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.016	0.010	23.099	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.011	-0.023	22.672	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.902	-0.958	19.251	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.829	-0.910	18.114	0.043	0.043	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.027	-0.009	18.401	0.046	0.046	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.919	0.966	18.431	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.051	0.037	14.239	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.019	-0.025	14.482	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.066	-0.032	9.204	-0.046	-0.046	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.032	-0.024	13.697	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.044	-0.017	16.935	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.751	-0.847	18.787	0.136	0.136	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.052	-0.043	19.205	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.005	0.003	15.990	0.018	0.018	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.025	0.033	19.725	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.006	-0.029	20.801	0.040	0.040	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.042	0.012	23.224	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.022	0.028	25.669	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.013	-0.005	25.159	0.016	0.016	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.014	0.001	27.278	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.016	-0.023	28.269	0.015	0.015	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.020	-0.015	30.544	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.007	0.006	33.657	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.048	0.021	35.223	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.040	-0.003	34.153	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.026	0.009	35.598	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.026	-0.013	34.154	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.026	-0.021	29.829	0.017	0.017	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.900	0.940	31.027	-0.150	-0.150	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.012	0.005	26.685	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.010	-0.006	20.688	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.013	-0.008	21.575	0.034	0.034	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.007	0.011	16.860	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.830	-0.927	17.854	0.400	0.400	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.036	-0.018	11.899	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.003	-0.021	15.087	0.085	0.085	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.023	0.012	15.126	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.048	-0.010	10.695	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.064	0.020	10.349	0.037	0.037	0.000	0.000	0.000	0.000
103	A	103	GLN	0	0.048	0.012	10.728	0.196	0.196	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.937	-0.963	6.941	0.267	0.267	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.037	0.013	6.085	0.730	0.730	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.061	-0.011	6.837	0.628	0.628	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.912	0.947	6.555	-0.717	-0.717	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.009	0.010	2.267	2.809	2.410	4.360	-2.354	-1.607	-0.016
109	A	109	ILE	0	0.033	0.015	3.922	1.415	1.512	-0.001	0.028	-0.125	0.000
110	A	110	LEU	0	-0.013	-0.010	6.574	-0.083	-0.083	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.015	-0.009	5.428	-0.622	-0.622	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.039	-0.012	3.379	-2.975	-2.495	0.026	-0.232	-0.274	0.000
113	A	113	VAL	0	-0.005	-0.008	6.395	-0.930	-0.930	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.013	0.016	9.783	-0.375	-0.375	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.808	-0.918	11.848	0.809	0.809	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.030	-0.002	11.542	-0.245	-0.245	0.000	0.000	0.000	0.000
117	A	117	TRP	0	0.012	0.012	13.970	-0.190	-0.190	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.764	-0.872	17.179	0.361	0.361	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.003	-0.006	19.741	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.003	-0.001	14.107	0.039	0.039	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.002	0.009	17.326	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.016	-0.012	14.035	0.067	0.067	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.001	-0.001	16.773	-0.064	-0.064	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.010	-0.018	17.658	0.044	0.044	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.008	0.025	19.203	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.035	0.012	18.578	0.036	0.036	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.026	-0.015	18.000	0.018	0.018	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.015	0.001	19.985	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.071	-0.036	22.186	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.036	-0.036	18.922	0.032	0.032	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.833	-0.935	22.854	0.218	0.218	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.039	-0.016	22.107	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.058	-0.029	21.918	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.037	-0.018	25.248	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.043	-0.003	27.414	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.013	-0.005	28.594	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.038	-0.005	27.921	0.016	0.016	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.032	0.013	22.973	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.033	0.011	26.302	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.028	-0.010	23.213	0.012	0.012	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.004	-0.001	25.547	0.019	0.019	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.020	0.012	25.621	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.010	0.000	25.746	0.023	0.023	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.018	-0.001	21.679	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.799	-0.898	21.577	0.390	0.390	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.087	-0.070	19.065	0.069	0.069	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.016	0.002	17.595	0.041	0.041	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.023	0.043	17.638	0.052	0.052	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.001	0.006	19.032	0.047	0.047	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.006	0.007	14.223	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.825	0.908	15.708	-0.724	-0.724	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.012	-0.009	19.427	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.047	-0.021	22.768	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.026	0.007	25.815	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.016	-0.003	26.809	0.011	0.011	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.056	-0.039	25.850	0.007	0.007	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.076	0.054	23.425	0.022	0.022	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.078	-0.051	20.480	0.062	0.062	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.006	0.003	17.383	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.004	0.006	15.183	0.025	0.025	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.016	-0.027	12.212	-0.063	-0.063	0.000	0.000	0.000	0.000
162	A	162	THR	0	0.031	0.013	10.971	0.275	0.275	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.069	0.029	8.297	0.128	0.128	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.892	-0.962	9.510	0.651	0.651	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.828	0.927	12.815	-0.741	-0.741	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.016	0.020	7.925	-0.116	-0.116	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.024	-0.008	10.004	-0.045	-0.045	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.881	0.950	12.239	-0.612	-0.612	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.035	0.000	12.379	-0.058	-0.058	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.007	-0.012	13.014	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.032	0.039	15.468	-0.079	-0.079	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.021	-0.029	15.633	0.045	0.045	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.002	0.014	16.219	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.047	-0.034	13.438	0.019	0.019	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.020	0.026	14.936	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	177	ILE	0	0.019	0.011	10.411	0.055	0.055	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.010	0.002	14.862	-0.090	-0.090	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.011	0.004	13.229	0.056	0.056	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.041	0.012	17.464	-0.070	-0.070	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.052	-0.026	20.658	0.020	0.020	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.872	0.944	22.577	-0.323	-0.323	0.000	0.000	0.000	0.000

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