FMO DATABASE

FMODB ID: VRL51

Calculation Name: 1Y0K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y0K

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HVP2

Base Structure: X-ray

Registration Date: 2023-06-20

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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1991272.570459
FMO2-HF: Nuclear repulsion	1920300.996016
FMO2-HF: Total energy	-70971.574443
FMO2-MP2: Total energy	-71182.504972

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:MET)

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

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.
-7.34	-1.668	6.109	-2.566	-9.214	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.028

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	GLU	-1	-0.786	-0.907	2.551	-4.590	-1.104	0.977	-2.099	-2.364	-0.006
4	A	4	ALA	0	-0.007	-0.003	4.947	0.951	1.122	-0.001	-0.007	-0.162	0.000
5	A	5	ASP	-1	-0.809	-0.889	2.828	-0.404	0.378	0.262	-0.215	-0.829	0.000
6	A	6	TYR	0	0.040	0.025	2.468	-0.344	2.143	3.784	-2.287	-3.985	0.000
7	A	7	LEU	0	0.001	0.001	3.592	1.349	-0.684	0.057	2.394	-0.418	-0.001
8	A	8	ARG	1	0.861	0.922	6.603	-0.380	-0.380	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.040	-0.015	2.422	-1.648	-0.869	1.030	-0.352	-1.456	-0.001
10	A	10	LEU	0	0.023	0.003	6.124	-0.727	-0.727	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.044	-0.032	8.675	-0.378	-0.378	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.981	1.001	4.871	-1.354	-1.354	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.011	0.017	9.419	-0.063	-0.063	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.028	0.016	11.195	-0.114	-0.114	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.852	-0.925	13.316	0.399	0.399	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.038	0.011	10.944	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.002	0.013	15.357	-0.046	-0.046	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.035	0.007	17.285	-0.040	-0.040	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.890	-0.921	17.687	0.267	0.267	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.029	-0.008	19.562	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.033	-0.025	21.359	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.049	-0.033	22.933	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.028	-0.017	23.569	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.020	0.016	25.465	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.966	0.969	27.330	-0.125	-0.125	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.778	0.872	30.197	-0.091	-0.091	0.000	0.000	0.000	0.000
27	A	27	TRP	0	0.058	0.014	30.947	0.009	0.009	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.875	-0.921	28.546	0.147	0.147	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.905	0.953	25.564	-0.140	-0.140	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.801	-0.903	26.646	0.122	0.122	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.833	0.915	28.468	-0.133	-0.133	0.000	0.000	0.000	0.000
32	A	32	TRP	0	0.017	0.006	19.309	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.008	-0.002	23.880	0.014	0.014	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.044	-0.018	24.917	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.009	-0.006	25.332	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.867	0.913	19.436	-0.235	-0.235	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.010	-0.009	21.960	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.001	-0.005	24.147	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.776	-0.830	21.435	0.211	0.211	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.010	-0.002	20.711	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.085	-0.034	21.648	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.050	-0.018	24.087	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.011	-0.007	25.408	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.004	0.005	28.432	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.073	-0.071	25.100	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.845	0.909	30.758	-0.086	-0.086	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.014	-0.007	29.417	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.753	-0.875	32.479	0.093	0.093	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.820	-0.901	33.617	0.088	0.088	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.055	-0.032	29.390	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.012	0.005	34.954	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.011	0.008	37.289	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.013	0.004	38.304	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.026	-0.022	41.330	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.892	-0.951	43.526	0.052	0.052	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.000	0.027	38.051	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.012	0.029	38.959	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.018	0.000	37.003	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.817	-0.909	33.735	0.094	0.094	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.066	-0.045	31.626	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.012	0.020	34.889	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.030	-0.011	31.881	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.771	0.899	33.402	-0.094	-0.094	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.030	0.026	37.421	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.014	-0.008	34.414	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.039	0.014	36.462	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.004	-0.010	31.009	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.701	-0.815	33.711	0.079	0.079	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.029	-0.017	28.487	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.019	-0.032	28.856	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.038	0.018	24.489	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.028	-0.013	23.739	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.025	0.012	21.655	0.022	0.022	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.830	-0.926	19.691	0.214	0.214	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.815	-0.884	20.755	0.208	0.208	0.000	0.000	0.000	0.000
76	A	105	ARG	1	0.970	0.974	10.540	0.143	0.143	0.000	0.000	0.000	0.000
77	A	106	PRO	0	-0.028	0.000	11.110	-0.073	-0.073	0.000	0.000	0.000	0.000
78	A	107	GLN	0	0.008	0.007	12.841	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	108	ARG	1	0.875	0.922	9.063	0.039	0.039	0.000	0.000	0.000	0.000
80	A	109	ILE	0	-0.042	-0.017	14.960	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	110	ALA	0	0.069	0.034	18.254	0.015	0.015	0.000	0.000	0.000	0.000
82	A	111	ALA	0	0.031	0.006	20.405	0.022	0.022	0.000	0.000	0.000	0.000
83	A	112	ALA	0	0.006	0.000	22.077	0.012	0.012	0.000	0.000	0.000	0.000
84	A	113	GLU	-1	-0.862	-0.948	22.934	0.013	0.013	0.000	0.000	0.000	0.000
85	A	114	LEU	0	-0.042	-0.015	19.088	0.013	0.013	0.000	0.000	0.000	0.000
86	A	115	GLN	0	0.015	-0.010	22.588	0.016	0.016	0.000	0.000	0.000	0.000
87	A	116	ALA	0	0.002	0.011	25.657	0.000	0.000	0.000	0.000	0.000	0.000
88	A	117	ARG	1	0.904	0.955	21.437	-0.118	-0.118	0.000	0.000	0.000	0.000
89	A	118	LEU	0	0.026	0.015	25.187	0.004	0.004	0.000	0.000	0.000	0.000
90	A	119	ALA	0	0.019	0.022	28.492	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	120	PRO	0	-0.022	-0.019	30.066	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	121	THR	0	0.008	-0.002	30.197	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	122	LEU	0	0.001	0.015	30.968	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	123	ARG	1	0.847	0.882	34.041	-0.042	-0.042	0.000	0.000	0.000	0.000
95	A	124	LYS	1	0.931	0.976	35.250	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	125	LYS	1	0.840	0.919	33.015	-0.090	-0.090	0.000	0.000	0.000	0.000
97	A	126	ALA	0	0.043	0.019	37.939	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	127	HIS	0	-0.045	-0.008	39.871	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	128	ASN	0	0.014	-0.014	40.300	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	129	TYR	0	-0.059	-0.066	37.585	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	130	SER	0	0.017	0.001	43.413	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	131	GLU	-1	-0.913	-0.943	45.905	0.032	0.032	0.000	0.000	0.000	0.000
103	A	132	ARG	1	0.773	0.878	42.965	-0.054	-0.054	0.000	0.000	0.000	0.000
104	A	133	GLY	0	-0.007	0.005	47.885	0.000	0.000	0.000	0.000	0.000	0.000
105	A	134	ILE	0	-0.072	-0.036	42.944	0.000	0.000	0.000	0.000	0.000	0.000
106	A	135	ASP	-1	-0.857	-0.923	45.153	0.039	0.039	0.000	0.000	0.000	0.000
107	A	136	HIS	0	-0.041	-0.037	40.395	0.003	0.003	0.000	0.000	0.000	0.000
108	A	137	GLY	0	0.026	0.010	40.280	0.004	0.004	0.000	0.000	0.000	0.000
109	A	138	GLU	-1	-0.884	-0.934	41.561	0.049	0.049	0.000	0.000	0.000	0.000
110	A	139	LEU	0	-0.055	-0.017	37.563	0.005	0.005	0.000	0.000	0.000	0.000
111	A	140	ASP	-1	-0.750	-0.843	33.638	0.069	0.069	0.000	0.000	0.000	0.000
112	A	141	LEU	0	-0.026	-0.012	31.873	0.008	0.008	0.000	0.000	0.000	0.000
113	A	142	LEU	0	-0.003	-0.008	26.183	0.003	0.003	0.000	0.000	0.000	0.000
114	A	143	ALA	0	-0.005	0.006	25.872	0.003	0.003	0.000	0.000	0.000	0.000
115	A	144	PHE	0	0.042	0.002	18.737	0.014	0.014	0.000	0.000	0.000	0.000
116	A	145	VAL	0	-0.042	-0.034	19.947	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	146	ASN	0	-0.054	-0.061	16.588	0.083	0.083	0.000	0.000	0.000	0.000
118	A	147	LEU	0	-0.036	-0.004	17.140	-0.035	-0.035	0.000	0.000	0.000	0.000
119	A	148	LYS	1	0.875	0.935	15.585	-0.289	-0.289	0.000	0.000	0.000	0.000
120	A	149	ARG	1	0.760	0.853	15.639	-0.170	-0.170	0.000	0.000	0.000	0.000
121	A	150	ALA	0	-0.027	-0.020	15.668	-0.047	-0.047	0.000	0.000	0.000	0.000
122	A	151	VAL	0	0.024	0.018	10.864	0.061	0.061	0.000	0.000	0.000	0.000
123	A	152	PRO	0	0.030	0.012	14.043	-0.074	-0.074	0.000	0.000	0.000	0.000
124	A	153	ASP	-1	-0.843	-0.902	14.041	-0.114	-0.114	0.000	0.000	0.000	0.000
125	A	154	PHE	0	0.003	-0.008	12.830	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	155	ASN	0	-0.054	-0.017	14.356	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	156	THR	0	-0.028	-0.015	18.204	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	157	PRO	0	0.004	0.007	21.243	0.020	0.020	0.000	0.000	0.000	0.000
129	A	158	PHE	0	0.050	0.000	20.477	0.003	0.003	0.000	0.000	0.000	0.000
130	A	159	PRO	0	-0.007	0.017	25.617	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	160	PRO	0	0.064	0.017	29.135	0.009	0.009	0.000	0.000	0.000	0.000
132	A	161	PRO	0	0.044	0.043	30.784	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	162	THR	0	-0.019	-0.026	32.491	0.002	0.002	0.000	0.000	0.000	0.000
134	A	163	GLU	-1	-0.811	-0.873	35.045	0.037	0.037	0.000	0.000	0.000	0.000
135	A	164	TYR	0	-0.017	-0.034	29.341	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	165	LEU	0	0.008	0.014	35.265	0.001	0.001	0.000	0.000	0.000	0.000
137	A	166	ARG	1	0.904	0.950	37.598	-0.021	-0.021	0.000	0.000	0.000	0.000
138	A	167	GLN	0	-0.044	-0.020	35.363	0.003	0.003	0.000	0.000	0.000	0.000
139	A	168	GLY	0	0.036	0.027	39.691	0.002	0.002	0.000	0.000	0.000	0.000
140	A	169	TRP	0	-0.064	-0.023	35.613	0.001	0.001	0.000	0.000	0.000	0.000
141	A	170	ARG	1	0.783	0.878	37.770	-0.063	-0.063	0.000	0.000	0.000	0.000
142	A	171	SER	0	-0.060	-0.070	33.392	0.000	0.000	0.000	0.000	0.000	0.000
143	A	172	LEU	0	-0.015	0.009	29.626	0.001	0.001	0.000	0.000	0.000	0.000
144	A	173	SER	0	-0.008	-0.003	26.936	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	174	MET	0	-0.043	-0.003	22.818	0.003	0.003	0.000	0.000	0.000	0.000
146	A	175	VAL	0	0.028	0.012	20.951	0.000	0.000	0.000	0.000	0.000	0.000
147	A	176	GLY	0	0.059	0.040	18.384	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	177	PRO	0	-0.009	-0.010	13.840	0.009	0.009	0.000	0.000	0.000	0.000
149	A	178	THR	0	-0.014	-0.008	11.329	0.052	0.052	0.000	0.000	0.000	0.000
150	A	179	PHE	0	-0.010	-0.014	13.851	-0.032	-0.032	0.000	0.000	0.000	0.000
151	A	180	ALA	0	0.052	0.031	17.236	0.000	0.000	0.000	0.000	0.000	0.000
152	A	181	ARG	1	0.842	0.915	21.015	-0.078	-0.078	0.000	0.000	0.000	0.000
153	A	182	VAL	0	0.032	0.034	24.098	0.003	0.003	0.000	0.000	0.000	0.000
154	A	183	LEU	0	-0.079	-0.044	25.641	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	184	PHE	0	-0.009	-0.024	29.064	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	185	ALA	0	0.027	-0.005	32.696	0.007	0.007	0.000	0.000	0.000	0.000
157	A	186	HIS	0	0.024	0.036	35.050	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	187	SER	0	-0.004	-0.014	38.716	0.003	0.003	0.000	0.000	0.000	0.000
159	A	188	GLY	0	0.029	0.015	41.071	0.001	0.001	0.000	0.000	0.000	0.000
160	A	189	ALA	0	0.016	0.022	36.142	0.003	0.003	0.000	0.000	0.000	0.000
161	A	190	PRO	0	0.028	0.007	34.967	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	191	GLU	-1	-0.813	-0.895	35.444	0.051	0.051	0.000	0.000	0.000	0.000
163	A	192	PHE	0	0.004	-0.004	30.522	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	193	LEU	0	0.016	0.021	30.436	0.007	0.007	0.000	0.000	0.000	0.000
165	A	194	ARG	1	0.850	0.906	31.457	-0.050	-0.050	0.000	0.000	0.000	0.000
166	A	195	ALA	0	-0.028	-0.012	32.248	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	196	ASN	0	-0.025	-0.018	26.950	0.006	0.006	0.000	0.000	0.000	0.000
168	A	197	LEU	0	0.021	0.035	27.797	0.004	0.004	0.000	0.000	0.000	0.000
169	A	198	GLY	0	0.005	0.019	28.727	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	199	ARG	1	0.885	0.929	24.325	-0.097	-0.097	0.000	0.000	0.000	0.000
171	A	200	SER	0	-0.024	-0.020	20.726	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	201	ILE	0	-0.018	0.015	18.598	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	202	LEU	0	-0.002	-0.009	14.196	0.004	0.004	0.000	0.000	0.000	0.000
174	A	203	PHE	0	-0.036	-0.001	13.380	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	204	ASP	-1	-0.885	-0.937	9.531	0.754	0.754	0.000	0.000	0.000	0.000
176	A	205	ALA	0	-0.037	-0.037	6.226	-0.032	-0.032	0.000	0.000	0.000	0.000
177	A	206	GLY	0	-0.006	-0.003	8.116	-0.146	-0.146	0.000	0.000	0.000	0.000
178	A	207	VAL	0	0.004	0.001	10.590	-0.101	-0.101	0.000	0.000	0.000	0.000
179	A	208	GLY	0	0.015	0.007	13.292	-0.064	-0.064	0.000	0.000	0.000	0.000
180	A	209	LEU	0	-0.108	-0.048	13.329	-0.085	-0.085	0.000	0.000	0.000	0.000

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