FMO DATABASE

FMODB ID: LN4Y9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1767119.674994
FMO2-HF: Nuclear repulsion	1700332.79405
FMO2-HF: Total energy	-66786.880944
FMO2-MP2: Total energy	-66980.69458

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.
-4.51	-1.754	2.962	-3.105	-2.614	-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 : 0.022 / q_NPA : 0.009

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	-0.876	-0.929	3.809	-5.021	-3.462	-0.002	-0.972	-0.586	0.005
4	A	4	SER	0	-0.071	-0.036	5.465	1.262	1.262	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.946	0.951	7.092	0.617	0.617	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.022	0.023	9.122	0.076	0.076	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.010	0.004	4.637	0.108	0.166	-0.001	-0.007	-0.050	0.000
8	A	8	SER	0	0.065	0.035	6.669	0.255	0.255	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.897	-0.950	7.542	-0.129	-0.129	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.023	0.020	9.785	0.100	0.100	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.007	0.001	6.543	0.100	0.100	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.025	-0.012	9.794	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.034	0.018	11.870	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.067	-0.037	12.282	0.042	0.042	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.022	-0.022	11.359	0.022	0.022	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.028	0.013	15.282	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.025	0.013	17.605	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.798	0.906	16.697	-0.474	-0.474	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.013	-0.010	19.199	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.069	0.038	21.541	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.013	0.002	22.824	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.823	0.901	23.418	-0.237	-0.237	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.838	-0.900	25.722	0.069	0.069	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.002	0.009	27.530	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.012	-0.036	27.344	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.028	0.042	27.871	0.015	0.015	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.838	0.906	29.923	-0.092	-0.092	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.878	-0.933	33.209	0.094	0.094	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.051	-0.018	33.066	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.864	0.935	31.888	-0.102	-0.102	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.008	-0.013	26.907	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.009	-0.001	28.244	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.869	-0.925	29.200	0.151	0.151	0.000	0.000	0.000	0.000
34	A	34	TYR	0	0.012	-0.008	25.128	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.019	0.005	28.457	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.015	0.005	27.170	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.018	-0.002	23.446	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.016	-0.010	23.107	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.007	0.005	26.043	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.067	-0.016	26.255	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.047	0.016	26.874	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.054	0.017	26.112	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.863	-0.929	27.462	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.053	0.027	30.796	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.009	0.010	24.763	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.820	0.898	28.885	0.012	0.012	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.036	-0.029	31.402	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.837	-0.878	31.701	0.068	0.068	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.010	-0.001	33.253	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.073	-0.061	33.210	0.004	0.004	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.004	0.001	32.724	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.014	0.015	26.855	0.011	0.011	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.040	0.018	25.371	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.046	0.010	21.830	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.029	0.015	25.053	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.030	0.036	28.375	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.007	-0.010	23.887	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.017	-0.008	25.456	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.103	-0.056	27.845	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.077	-0.035	29.956	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.030	-0.009	29.563	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.740	0.850	26.247	-0.074	-0.074	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.008	0.008	20.524	0.013	0.013	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.015	-0.022	22.813	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.010	-0.025	22.680	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.920	-0.960	19.294	-0.058	-0.058	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.777	-0.871	18.124	0.016	0.016	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.011	-0.002	18.405	0.044	0.044	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.865	0.948	18.533	0.033	0.033	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.043	0.024	13.960	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.024	-0.025	14.468	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.050	-0.022	9.192	-0.044	-0.044	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.031	-0.010	13.693	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.016	-0.013	16.926	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.732	-0.843	18.779	0.120	0.120	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.031	-0.032	19.199	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.002	0.008	15.930	0.018	0.018	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.029	0.033	19.716	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.000	-0.034	20.786	0.038	0.038	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.039	0.014	23.210	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.021	0.027	25.651	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	ALA	0	-0.012	-0.007	25.130	0.016	0.016	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.005	0.004	27.256	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.021	-0.019	28.382	0.016	0.016	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.005	-0.012	30.522	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.001	0.000	33.632	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.039	0.018	35.195	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.048	-0.005	34.112	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.026	0.007	35.574	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.017	-0.009	34.174	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.003	-0.003	29.883	0.019	0.019	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.884	0.925	31.004	-0.148	-0.148	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.006	0.001	26.666	0.005	0.005	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.024	-0.013	20.937	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.011	-0.008	21.555	0.034	0.034	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.014	0.008	16.818	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.812	-0.918	17.788	0.400	0.400	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.036	-0.015	11.874	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.004	-0.028	15.064	0.077	0.077	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.022	0.013	15.108	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.049	-0.011	10.610	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.081	0.025	10.493	0.068	0.068	0.000	0.000	0.000	0.000
103	A	103	GLN	0	0.073	0.029	10.700	0.198	0.198	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.949	-0.969	6.981	0.222	0.222	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.039	0.017	6.055	0.711	0.711	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.059	-0.013	6.810	0.597	0.597	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.893	0.933	6.682	-0.693	-0.693	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.006	0.009	2.351	1.355	1.744	2.915	-1.824	-1.480	-0.015
109	A	109	ILE	0	0.034	0.018	3.887	1.432	1.528	-0.001	0.026	-0.121	0.000
110	A	110	LEU	0	-0.013	-0.009	6.550	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.015	-0.010	5.428	-0.613	-0.613	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.044	-0.017	3.315	-3.348	-2.694	0.051	-0.328	-0.377	-0.001
113	A	113	VAL	0	0.004	-0.010	6.338	-0.917	-0.917	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.017	0.018	9.781	-0.366	-0.366	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.768	-0.899	11.848	0.734	0.734	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.057	-0.011	11.319	-0.282	-0.282	0.000	0.000	0.000	0.000
117	A	117	TRP	0	0.025	0.009	13.988	-0.186	-0.186	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.758	-0.823	17.179	0.359	0.359	0.000	0.000	0.000	0.000
119	A	119	TYR	0	0.001	0.000	19.736	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.006	0.002	14.020	0.036	0.036	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.002	0.009	17.297	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.012	-0.007	13.968	0.061	0.061	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.006	-0.001	16.739	-0.061	-0.061	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.015	-0.021	17.625	0.043	0.043	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.008	0.034	19.207	-0.045	-0.045	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.022	0.003	18.553	0.031	0.031	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.024	-0.019	18.082	0.017	0.017	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.036	-0.005	19.969	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.033	-0.013	22.166	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.046	-0.043	18.798	0.030	0.030	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.832	-0.935	22.826	0.208	0.208	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.030	-0.010	22.029	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.036	-0.016	21.804	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.027	-0.016	25.225	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.050	-0.007	27.389	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.012	-0.004	28.577	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.036	-0.004	27.896	0.016	0.016	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.032	0.013	22.891	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.023	0.006	26.276	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.018	-0.006	23.291	0.013	0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.001	0.003	25.547	0.020	0.020	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.018	0.014	25.600	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.011	0.005	25.757	0.024	0.024	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.002	0.007	21.650	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.767	-0.870	21.643	0.401	0.401	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.066	-0.054	19.160	0.058	0.058	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.009	0.001	17.608	0.046	0.046	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.018	0.016	17.656	0.052	0.052	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.011	0.001	19.049	0.047	0.047	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.006	0.002	14.229	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.840	0.923	15.708	-0.730	-0.730	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.009	-0.018	19.427	-0.017	-0.017	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.047	-0.025	22.768	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.025	0.011	25.815	-0.030	-0.030	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.015	-0.005	26.809	0.011	0.011	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.054	-0.039	25.902	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.078	0.056	23.425	0.022	0.022	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.080	-0.058	20.475	0.068	0.068	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.002	0.005	17.560	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.010	-0.011	15.196	0.021	0.021	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.038	-0.030	12.226	-0.052	-0.052	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.017	-0.035	10.971	0.270	0.270	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.059	0.028	8.346	0.124	0.124	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.827	-0.911	9.508	0.768	0.768	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.828	0.920	12.813	-0.774	-0.774	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.013	0.019	7.810	-0.130	-0.130	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.024	-0.009	9.873	-0.054	-0.054	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.850	0.935	12.246	-0.643	-0.643	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.035	0.002	12.369	-0.057	-0.057	0.000	0.000	0.000	0.000
170	A	171	THR	0	-0.002	-0.008	13.033	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.023	0.036	15.485	-0.079	-0.079	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.017	-0.026	15.653	0.043	0.043	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.006	0.008	16.193	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.052	-0.040	13.411	0.031	0.031	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.024	-0.001	14.887	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	177	ILE	0	0.022	0.007	10.334	0.061	0.061	0.000	0.000	0.000	0.000
177	A	178	THR	0	-0.006	0.004	14.833	-0.091	-0.091	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.013	0.002	13.117	0.058	0.058	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.036	0.010	17.442	-0.071	-0.071	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.062	-0.062	20.595	0.026	0.026	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.879	0.939	22.513	-0.330	-0.330	0.000	0.000	0.000	0.000

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