FMO DATABASE

FMODB ID: Q1L7Y

Calculation Name: 2Y2C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Y2C

Chain ID: A

ChEMBL ID:

UniProt ID: P82974

Base Structure: X-ray

Registration Date: 2023-03-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	179
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1941852.333937
FMO2-HF: Nuclear repulsion	1872096.250883
FMO2-HF: Total energy	-69756.083054
FMO2-MP2: Total energy	-69960.806216

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:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

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.
-25.642	-26.221	22.187	-9.556	-12.054	0.004

Interaction energy analysis for fragmet #1(A:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.015

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	ASP	-1	-0.795	-0.867	3.893	-1.821	-0.146	-0.008	-0.745	-0.923	0.000
4	A	5	GLU	-1	-0.855	-0.926	6.598	1.047	1.047	0.000	0.000	0.000	0.000
5	A	6	GLY	0	0.040	0.030	8.575	0.045	0.045	0.000	0.000	0.000	0.000
6	A	7	TRP	0	-0.018	-0.021	7.269	0.077	0.077	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.007	-0.003	2.703	-1.213	0.525	2.211	-1.398	-2.549	0.011
8	A	9	ALA	0	-0.014	-0.026	1.820	-6.836	-14.920	17.582	-5.536	-3.963	0.014
9	A	10	GLU	-1	-0.921	-0.966	2.768	-13.332	-9.758	0.505	-1.277	-2.802	-0.022
10	A	11	ALA	0	-0.033	0.000	5.103	-0.538	-0.494	-0.001	-0.002	-0.041	0.000
11	A	12	ARG	1	0.749	0.834	7.500	-0.603	-0.603	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.768	0.865	5.626	-2.114	-2.114	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.028	-0.020	11.595	-0.189	-0.189	0.000	0.000	0.000	0.000
14	A	15	PRO	0	-0.024	-0.020	14.406	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.012	-0.005	16.184	-0.096	-0.096	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.011	-0.013	18.933	0.007	0.007	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.072	-0.043	21.180	-0.051	-0.051	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.025	0.020	17.099	0.056	0.056	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.796	-0.848	20.461	0.283	0.283	0.000	0.000	0.000	0.000
20	A	21	CYS	0	0.014	0.000	19.714	0.050	0.050	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.773	0.883	14.379	-0.552	-0.552	0.000	0.000	0.000	0.000
22	A	23	PRO	0	-0.015	-0.015	20.733	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.936	-0.965	22.542	0.184	0.184	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.930	-0.949	19.907	0.227	0.227	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.832	-0.876	19.116	0.245	0.245	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.014	-0.009	15.141	0.044	0.044	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.024	0.000	12.834	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.008	-0.019	14.640	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.040	-0.017	16.371	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.015	0.002	11.923	0.060	0.060	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.028	-0.018	15.415	-0.068	-0.068	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.017	0.009	15.161	0.059	0.059	0.000	0.000	0.000	0.000
33	A	34	HIS	1	0.813	0.902	17.196	-0.414	-0.414	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.094	-0.055	18.835	0.004	0.004	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.055	0.039	20.221	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.003	-0.006	22.405	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.049	-0.007	24.354	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.032	0.005	26.526	0.006	0.006	0.000	0.000	0.000	0.000
39	A	40	PRO	0	-0.016	0.001	28.417	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.010	0.005	28.015	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.956	-0.969	27.864	0.109	0.109	0.000	0.000	0.000	0.000
42	A	43	PHE	0	0.001	-0.022	22.901	0.018	0.018	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.012	-0.004	21.776	-0.016	-0.016	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.010	0.010	22.611	0.006	0.006	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.020	0.003	22.203	0.026	0.026	0.000	0.000	0.000	0.000
46	A	47	TRP	0	0.028	-0.005	22.870	0.026	0.026	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.037	0.031	19.408	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.745	-0.846	17.884	0.471	0.471	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.006	0.027	20.154	0.010	0.010	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.002	0.008	23.572	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	52	PHE	0	-0.022	-0.011	18.480	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	53	THR	0	-0.023	-0.006	19.706	0.027	0.027	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.004	0.009	22.013	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.073	-0.050	24.116	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.060	-0.017	26.692	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.757	-0.876	28.107	0.121	0.121	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.023	-0.021	31.687	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.084	-0.065	34.093	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.028	-0.007	32.141	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	61	HIS	0	0.052	0.022	32.748	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.004	-0.004	34.611	0.005	0.005	0.000	0.000	0.000	0.000
62	A	63	TYR	0	0.011	0.006	29.300	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.015	-0.007	29.183	0.009	0.009	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.008	0.009	32.398	0.006	0.006	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.027	0.007	35.004	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.009	-0.015	27.954	0.003	0.003	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.024	0.014	30.173	0.013	0.013	0.000	0.000	0.000	0.000
68	A	69	HIS	0	-0.065	-0.024	31.234	0.005	0.005	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.044	-0.019	27.481	0.002	0.002	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.940	0.978	26.771	-0.222	-0.222	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.018	-0.003	23.732	0.002	0.002	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.006	-0.024	18.741	0.006	0.006	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.022	0.026	16.491	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	75	HIS	0	0.005	-0.002	11.937	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.038	-0.022	10.042	0.256	0.256	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.007	0.018	12.674	-0.152	-0.152	0.000	0.000	0.000	0.000
77	A	78	ILE	0	-0.022	0.012	10.594	0.095	0.095	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.866	0.916	13.751	-0.360	-0.360	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.824	0.890	16.191	-0.164	-0.164	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.865	-0.924	16.152	0.145	0.145	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.003	0.005	13.514	-0.065	-0.065	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.797	-0.875	11.557	0.414	0.414	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.008	0.006	7.075	0.042	0.042	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.008	0.009	10.125	0.066	0.066	0.000	0.000	0.000	0.000
85	A	86	GLN	0	-0.013	-0.027	7.749	0.819	0.819	0.000	0.000	0.000	0.000
86	A	87	TYR	0	-0.013	-0.030	11.323	-0.058	-0.058	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.017	0.001	13.225	-0.107	-0.107	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.002	0.030	10.764	0.209	0.209	0.000	0.000	0.000	0.000
89	A	90	PHE	0	0.013	-0.029	5.805	-0.350	-0.350	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.786	-0.883	11.044	0.556	0.556	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.789	0.893	13.405	-0.734	-0.734	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.766	0.841	15.706	-0.245	-0.245	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.027	0.021	16.343	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	95	TRP	0	-0.124	-0.073	18.330	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	96	HIS	0	0.109	0.063	18.033	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.008	0.015	21.110	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.030	0.010	23.181	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.003	0.001	26.423	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.003	0.003	25.604	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.016	-0.021	27.371	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.027	-0.008	21.768	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	GLN	0	-0.036	-0.019	23.964	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.023	0.022	27.911	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.781	0.864	22.950	-0.221	-0.221	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.893	-0.963	26.783	0.157	0.157	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.938	0.964	26.143	-0.162	-0.162	0.000	0.000	0.000	0.000
107	A	108	CYS	0	0.056	0.036	21.805	0.011	0.011	0.000	0.000	0.000	0.000
108	A	109	ASN	0	0.002	0.033	20.370	0.036	0.036	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.792	-0.896	19.478	0.300	0.300	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.009	0.026	18.931	0.021	0.021	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.059	-0.052	16.592	0.013	0.013	0.000	0.000	0.000	0.000
112	A	113	ILE	0	0.038	0.015	10.416	0.028	0.028	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.005	0.016	14.357	-0.067	-0.067	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.016	-0.022	10.657	0.110	0.110	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.844	-0.947	14.236	0.282	0.282	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.023	-0.003	14.475	0.041	0.041	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.733	-0.847	17.349	0.204	0.204	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.016	-0.004	19.812	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.041	0.030	22.727	0.003	0.003	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.733	-0.832	25.025	0.157	0.157	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.040	-0.023	26.724	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.031	-0.003	25.673	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.010	0.011	23.382	0.012	0.012	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.009	-0.009	18.341	0.008	0.008	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.009	-0.021	17.859	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.814	-0.898	17.141	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.016	0.016	13.897	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.008	-0.019	12.804	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	130	TYR	0	0.016	0.013	13.127	0.058	0.058	0.000	0.000	0.000	0.000
130	A	131	GLN	0	0.017	0.004	10.664	0.004	0.004	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.019	-0.008	8.162	-0.189	-0.189	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.016	0.006	8.216	0.200	0.200	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.019	0.008	9.312	0.146	0.146	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.000	0.008	4.694	0.006	0.065	-0.001	-0.004	-0.055	0.000
135	A	136	VAL	0	0.025	0.005	4.638	0.224	0.428	-0.001	-0.011	-0.192	0.000
136	A	137	THR	0	-0.008	-0.024	5.723	0.255	0.255	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.006	-0.011	5.809	0.013	0.013	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.001	0.015	2.454	-0.576	-0.430	1.896	-0.584	-1.458	0.001
139	A	140	LEU	0	-0.009	-0.005	3.862	-0.455	-0.390	0.004	0.001	-0.071	0.000
140	A	141	ILE	0	-0.009	-0.004	7.172	-0.221	-0.221	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.042	-0.031	5.724	-0.183	-0.183	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.825	0.910	7.701	-0.417	-0.417	0.000	0.000	0.000	0.000
143	A	144	TYR	0	-0.018	-0.007	9.157	-0.089	-0.089	0.000	0.000	0.000	0.000
144	A	145	PRO	0	0.060	0.031	11.866	0.022	0.022	0.000	0.000	0.000	0.000
145	A	146	ALA	0	-0.001	0.001	13.180	-0.016	-0.016	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.044	0.022	11.378	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.002	0.004	13.415	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	149	ASN	0	-0.072	-0.032	14.713	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.065	-0.015	17.060	-0.026	-0.026	0.000	0.000	0.000	0.000
150	A	151	MET	0	0.037	0.030	14.382	0.059	0.059	0.000	0.000	0.000	0.000
151	A	152	THR	0	-0.008	-0.011	17.343	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.080	0.027	18.866	0.036	0.036	0.000	0.000	0.000	0.000
153	A	154	HIS	0	-0.011	-0.013	21.303	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	155	CYS	0	-0.058	-0.033	23.355	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.044	-0.019	23.657	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.026	-0.006	22.335	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.021	-0.016	26.125	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.061	0.039	28.436	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.938	-0.981	30.670	0.111	0.111	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.805	0.912	27.366	-0.193	-0.193	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.818	0.908	25.319	-0.221	-0.221	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.012	-0.036	27.836	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.733	-0.848	22.728	0.246	0.246	0.000	0.000	0.000	0.000
164	A	165	PRO	0	-0.074	-0.030	19.952	0.004	0.004	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.106	0.060	22.237	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	167	PRO	0	-0.029	-0.035	24.627	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.051	-0.018	24.328	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	169	PHE	0	-0.025	-0.016	16.381	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.806	-0.906	20.752	0.046	0.046	0.000	0.000	0.000	0.000
170	A	171	TRP	0	0.042	0.001	17.371	0.004	0.004	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.028	0.001	19.213	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.805	0.881	16.980	0.000	0.000	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.008	-0.007	11.796	-0.022	-0.022	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.912	0.946	14.354	-0.157	-0.157	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.024	-0.001	15.583	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.041	-0.010	11.577	-0.041	-0.041	0.000	0.000	0.000	0.000
177	A	178	VAL	0	-0.007	-0.009	10.619	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.041	-0.020	10.506	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	180	PRO	0	-0.034	0.005	9.710	-0.024	-0.024	0.000	0.000	0.000	0.000

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