FMO DATABASE

FMODB ID: MV88Z

Calculation Name: 2I81-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I81

Chain ID: A

ChEMBL ID:

UniProt ID: A5K421

Base Structure: X-ray

Registration Date: 2023-06-22

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	193
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2103340.651745
FMO2-HF: Nuclear repulsion	2028379.654357
FMO2-HF: Total energy	-74960.997388
FMO2-MP2: Total energy	-75181.882036

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:PRO)

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

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.
-4.227	-0.262	0.051	-1.959	-2.057	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.005

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	TYR	0	0.026	-0.006	3.647	-2.386	1.026	-0.016	-1.816	-1.580	0.004
4	A	5	VAL	0	-0.020	-0.012	6.238	0.416	0.416	0.000	0.000	0.000	0.000
5	A	6	GLY	0	-0.009	0.003	7.417	0.087	0.087	0.000	0.000	0.000	0.000
6	A	7	LYS	1	0.864	0.928	2.930	-0.013	0.540	0.067	-0.143	-0.477	0.000
7	A	8	GLU	-1	-0.919	-0.954	8.625	-0.529	-0.529	0.000	0.000	0.000	0.000
8	A	9	ALA	0	-0.017	-0.010	9.247	-0.215	-0.215	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.014	0.017	8.554	0.090	0.090	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.015	0.001	11.149	0.103	0.103	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.034	0.015	14.452	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.943	0.963	17.058	0.265	0.265	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.001	0.009	20.703	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.836	-0.904	22.866	-0.158	-0.158	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.010	-0.012	25.885	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.064	-0.026	27.959	0.014	0.014	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.059	0.037	29.148	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.064	0.028	32.306	0.005	0.005	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.895	-0.934	34.538	-0.106	-0.106	0.000	0.000	0.000	0.000
20	A	21	ASN	0	-0.088	-0.059	35.676	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.022	-0.005	35.985	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.041	-0.042	32.543	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.015	-0.003	31.012	0.007	0.007	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.969	-0.980	25.701	-0.197	-0.197	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.012	0.008	22.965	0.008	0.008	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.027	-0.026	21.022	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.027	0.020	15.372	0.027	0.027	0.000	0.000	0.000	0.000
28	A	29	THR	0	0.070	0.023	19.581	0.004	0.004	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.039	-0.005	20.957	0.015	0.015	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.003	-0.018	21.850	0.022	0.022	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.010	0.031	17.717	0.010	0.010	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.005	-0.008	21.442	0.018	0.018	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.849	0.929	23.809	0.165	0.165	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.889	0.936	24.448	0.177	0.177	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.032	-0.026	20.756	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.001	0.009	19.431	0.015	0.015	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.001	0.008	19.479	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.007	0.006	16.420	0.024	0.024	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.055	-0.056	18.689	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	41	PHE	0	0.005	0.006	15.398	0.017	0.017	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.064	-0.053	19.813	0.020	0.020	0.000	0.000	0.000	0.000
42	A	43	PRO	0	0.004	-0.001	21.929	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.009	-0.015	22.877	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.709	-0.834	26.309	-0.159	-0.159	0.000	0.000	0.000	0.000
45	A	46	PHE	0	-0.041	-0.022	29.449	0.005	0.005	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.017	-0.010	28.426	0.004	0.004	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.001	-0.019	29.935	0.004	0.004	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.024	0.024	26.785	0.002	0.002	0.000	0.000	0.000	0.000
49	A	50	CYS	0	-0.035	0.036	26.528	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.054	0.044	27.999	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.068	-0.055	30.319	0.003	0.003	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.740	-0.886	25.084	-0.183	-0.183	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.013	0.014	27.537	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	ILE	0	-0.014	-0.014	29.438	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.045	-0.020	30.498	0.005	0.005	0.000	0.000	0.000	0.000
56	A	57	LEU	0	0.007	-0.002	25.489	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.801	-0.894	29.844	-0.124	-0.124	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.923	0.959	32.494	0.094	0.094	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.005	0.018	31.071	0.006	0.006	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.013	-0.008	30.396	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.868	-0.938	31.997	-0.100	-0.100	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.016	0.003	31.445	0.002	0.002	0.000	0.000	0.000	0.000
63	A	64	PHE	0	-0.013	0.005	25.628	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	65	HIS	0	0.009	0.001	28.963	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.970	-0.974	31.543	-0.086	-0.086	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.773	0.875	26.926	0.115	0.115	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.000	0.005	26.957	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.011	-0.011	23.953	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.959	-0.992	24.555	-0.166	-0.166	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.020	0.002	24.048	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.005	-0.013	21.501	0.010	0.010	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.058	0.037	22.594	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	74	CYS	0	-0.075	-0.022	19.060	0.008	0.008	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.037	0.015	21.604	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.056	0.021	20.291	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.805	-0.874	22.770	-0.163	-0.163	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.044	0.025	26.205	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.924	0.948	28.565	0.150	0.150	0.000	0.000	0.000	0.000
79	A	80	TYR	0	0.001	-0.017	30.113	0.005	0.005	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.002	0.004	30.399	0.010	0.010	0.000	0.000	0.000	0.000
81	A	82	HIS	1	0.827	0.892	26.033	0.195	0.195	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.006	0.008	31.574	0.007	0.007	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.004	0.000	35.006	0.007	0.007	0.000	0.000	0.000	0.000
84	A	85	TRP	0	0.024	0.027	28.937	0.005	0.005	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.895	0.952	33.360	0.131	0.131	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.892	0.954	36.261	0.092	0.092	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.039	-0.019	37.786	0.007	0.007	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.010	-0.002	39.000	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.077	0.029	37.603	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.027	-0.005	39.779	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.878	0.935	41.382	0.069	0.069	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.036	0.031	37.409	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.016	-0.007	35.710	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	95	ILE	0	0.002	0.003	31.514	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.008	0.007	35.128	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	ASN	0	-0.008	-0.023	36.456	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.023	-0.003	30.931	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.968	0.961	34.575	0.100	0.100	0.000	0.000	0.000	0.000
99	A	100	HIS	0	-0.044	0.014	27.678	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	101	THR	0	0.006	0.004	26.967	0.008	0.008	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.020	-0.004	26.578	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.041	-0.005	21.101	0.012	0.012	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.058	-0.029	24.590	0.006	0.006	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.711	-0.870	18.137	-0.418	-0.418	0.000	0.000	0.000	0.000
105	A	106	ILE	0	-0.003	-0.003	21.460	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.027	-0.010	19.680	0.000	0.000	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.822	0.912	17.844	0.237	0.237	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.014	-0.015	15.379	-0.048	-0.048	0.000	0.000	0.000	0.000
109	A	110	ILE	0	0.080	0.042	13.944	-0.086	-0.086	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.024	-0.046	13.763	-0.083	-0.083	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.887	0.945	12.157	0.308	0.308	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.895	-0.935	9.664	-1.008	-1.008	0.000	0.000	0.000	0.000
113	A	114	TYR	0	-0.055	-0.034	8.781	-0.307	-0.307	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.059	-0.024	6.347	-0.482	-0.482	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.028	0.015	9.462	0.116	0.116	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.052	-0.021	12.914	0.108	0.108	0.000	0.000	0.000	0.000
117	A	118	PHE	0	-0.005	0.000	14.242	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.845	-0.931	16.872	-0.134	-0.134	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.952	-0.964	16.717	-0.227	-0.227	0.000	0.000	0.000	0.000
120	A	121	SER	0	-0.096	-0.051	18.323	0.019	0.019	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.006	-0.009	20.013	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.033	0.025	17.181	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.003	-0.007	14.472	0.047	0.047	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.794	0.861	17.928	0.157	0.157	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.020	0.016	15.385	0.003	0.003	0.000	0.000	0.000	0.000
126	A	127	PHE	0	-0.023	-0.010	17.279	0.028	0.028	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.038	0.019	13.477	-0.048	-0.048	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.021	0.001	15.895	0.041	0.041	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.009	-0.004	14.824	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.750	-0.875	16.496	-0.242	-0.242	0.000	0.000	0.000	0.000
131	A	132	MET	0	0.002	-0.006	18.548	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.004	0.001	17.584	0.017	0.017	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.010	0.001	16.135	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.017	-0.009	11.583	-0.077	-0.077	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.025	-0.004	10.464	0.049	0.049	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.011	-0.010	11.750	0.014	0.014	0.000	0.000	0.000	0.000
137	A	138	HIS	0	-0.024	-0.018	14.179	0.017	0.017	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.021	0.014	9.944	-0.049	-0.049	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.050	-0.006	13.873	0.061	0.061	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.034	0.015	12.739	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.014	0.003	16.066	0.037	0.037	0.000	0.000	0.000	0.000
142	A	143	ASN	0	0.065	0.016	18.960	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.070	0.014	20.417	0.005	0.005	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.044	0.003	22.977	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.029	-0.006	23.245	0.011	0.011	0.000	0.000	0.000	0.000
146	A	147	GLY	0	0.035	0.018	23.960	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.785	0.887	20.278	0.261	0.261	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.007	0.001	24.748	0.009	0.009	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.056	0.013	25.411	-0.013	-0.013	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.877	-0.947	27.412	-0.098	-0.098	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.868	-0.929	22.751	-0.119	-0.119	0.000	0.000	0.000	0.000
152	A	153	ILE	0	0.001	-0.005	21.060	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.014	0.009	23.429	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.861	0.952	22.555	0.105	0.105	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.045	-0.020	19.151	0.006	0.006	0.000	0.000	0.000	0.000
156	A	157	ILE	0	-0.009	-0.011	21.803	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.861	-0.926	23.158	-0.101	-0.101	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.049	-0.041	22.315	0.009	0.009	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.002	-0.002	17.985	0.008	0.008	0.000	0.000	0.000	0.000
160	A	161	GLN	0	-0.013	-0.020	21.265	0.017	0.017	0.000	0.000	0.000	0.000
161	A	162	HIS	0	-0.075	-0.033	24.268	0.006	0.006	0.000	0.000	0.000	0.000
162	A	163	HIS	0	-0.044	-0.038	19.642	0.004	0.004	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.826	-0.888	20.730	-0.157	-0.157	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.876	0.958	23.275	0.082	0.082	0.000	0.000	0.000	0.000
165	A	166	TYR	0	-0.047	-0.033	26.676	0.005	0.005	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.011	0.028	23.872	0.007	0.007	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.890	-0.939	24.175	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.013	-0.006	20.822	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	170	CYS	0	-0.003	-0.006	22.511	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	PRO	0	-0.016	0.020	22.843	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.030	-0.002	24.273	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	173	ASN	0	-0.023	-0.022	25.212	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	174	TRP	0	-0.053	-0.017	25.872	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	GLN	0	0.101	0.033	27.297	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.978	1.035	28.946	0.094	0.094	0.000	0.000	0.000	0.000
176	A	177	GLY	0	0.016	-0.004	31.800	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.869	0.918	30.158	0.043	0.043	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.019	0.018	31.710	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.059	-0.048	27.649	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	MET	0	0.027	0.014	26.150	0.007	0.007	0.000	0.000	0.000	0.000
181	A	182	LYS	1	1.040	1.045	26.334	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	PRO	0	0.016	0.014	22.638	0.007	0.007	0.000	0.000	0.000	0.000
183	A	184	SER	0	-0.022	-0.020	24.522	0.006	0.006	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.899	-0.974	26.882	0.046	0.046	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.926	-0.947	28.768	0.013	0.013	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.018	-0.023	29.678	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.030	-0.016	26.595	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	189	ALA	0	-0.046	0.034	28.610	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	190	GLN	0	0.011	0.000	31.688	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	191	TYR	0	0.014	-0.015	29.333	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.088	-0.060	28.060	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.006	-0.014	32.062	0.002	0.002	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.071	0.007	33.915	-0.001	-0.001	0.000	0.000	0.000	0.000

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