FMO DATABASE

FMODB ID: 4JVYN

Calculation Name: 2G7S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2G7S

Chain ID: A

ChEMBL ID:

UniProt ID: A9CKG4

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:

Apendix: None

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	190
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1941116.313249
FMO2-HF: Nuclear repulsion	1867900.472441
FMO2-HF: Total energy	-73215.840808
FMO2-MP2: Total energy	-73428.255148

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-18.431	-10.888	5.269	-5.314	-7.498	0.024

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.072 / q_NPA : 0.037

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	5	GLN	0	0.035	0.020	2.982	-3.746	0.032	0.311	-1.869	-2.219	0.010
4	A	6	SER	0	0.010	0.013	2.134	-13.057	-9.795	4.926	-3.352	-4.836	0.013
5	A	7	LYS	1	0.971	0.992	3.623	-3.311	-2.808	0.032	-0.093	-0.443	0.001
6	A	8	ALA	0	0.011	0.007	6.019	-0.541	-0.541	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.858	-0.936	6.811	2.441	2.441	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.904	-0.951	7.549	0.737	0.737	0.000	0.000	0.000	0.000
9	A	11	ILE	0	-0.083	-0.047	9.773	-0.327	-0.327	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.013	-0.005	11.364	-0.190	-0.190	0.000	0.000	0.000	0.000
11	A	13	GLN	0	0.039	0.033	12.313	-0.071	-0.071	0.000	0.000	0.000	0.000
12	A	14	CYS	0	-0.071	-0.019	13.872	-0.143	-0.143	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.048	0.005	15.724	-0.077	-0.077	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.823	0.915	16.571	-0.526	-0.526	0.000	0.000	0.000	0.000
15	A	17	THR	0	0.034	0.018	18.109	-0.058	-0.058	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.057	-0.070	19.117	-0.047	-0.047	0.000	0.000	0.000	0.000
17	A	19	ILE	0	0.006	0.005	21.529	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.020	0.019	22.250	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.886	0.979	23.723	-0.236	-0.236	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.009	-0.001	26.641	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.038	0.047	26.992	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	24	TYR	0	0.009	-0.022	23.961	0.020	0.020	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.056	-0.052	25.598	0.015	0.015	0.000	0.000	0.000	0.000
24	A	26	SER	0	-0.046	0.003	26.453	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	27	PHE	0	0.005	0.010	19.710	0.008	0.008	0.000	0.000	0.000	0.000
26	A	28	SER	0	0.002	0.003	22.274	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	29	TYR	0	0.016	-0.027	17.760	0.018	0.018	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.018	0.009	17.740	0.013	0.013	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.801	-0.892	19.076	0.210	0.210	0.000	0.000	0.000	0.000
30	A	32	ILE	0	0.013	-0.015	13.903	0.008	0.008	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.081	-0.050	14.311	0.019	0.019	0.000	0.000	0.000	0.000
32	A	34	GLN	0	-0.049	-0.008	15.021	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.027	-0.010	14.752	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.003	-0.002	9.756	0.000	0.000	0.000	0.000	0.000	0.000
35	A	37	GLY	0	-0.005	0.005	10.467	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.067	-0.014	8.076	-0.056	-0.056	0.000	0.000	0.000	0.000
37	A	39	ARG	1	1.033	1.002	11.035	-0.132	-0.132	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.081	0.010	13.587	0.021	0.021	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.004	-0.006	15.327	0.022	0.022	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.002	-0.001	10.009	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.002	0.004	11.604	0.062	0.062	0.000	0.000	0.000	0.000
42	A	44	HIS	0	0.000	-0.003	13.311	0.056	0.056	0.000	0.000	0.000	0.000
43	A	45	HIS	0	-0.070	-0.026	10.990	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	46	HIS	0	-0.047	-0.014	6.538	0.152	0.152	0.000	0.000	0.000	0.000
45	A	47	PHE	0	0.013	0.012	11.677	0.034	0.034	0.000	0.000	0.000	0.000
46	A	48	PRO	0	0.015	0.019	15.367	-0.043	-0.043	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.011	-0.002	18.260	-0.041	-0.041	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.925	0.976	19.487	-0.202	-0.202	0.000	0.000	0.000	0.000
49	A	51	SER	0	0.057	0.019	20.953	0.013	0.013	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.879	-0.940	17.191	0.427	0.427	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.011	0.008	15.626	0.024	0.024	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.023	-0.005	17.558	0.033	0.033	0.000	0.000	0.000	0.000
53	A	55	CYS	0	-0.038	-0.007	20.242	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.914	0.958	14.995	-0.501	-0.501	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.003	0.021	16.703	0.026	0.026	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.007	-0.022	17.616	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.001	0.011	18.647	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	60	GLN	0	0.034	0.018	12.431	-0.074	-0.074	0.000	0.000	0.000	0.000
59	A	61	TYR	0	-0.006	-0.089	17.587	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.938	0.969	20.246	-0.244	-0.244	0.000	0.000	0.000	0.000
61	A	63	GLN	0	-0.003	0.013	17.302	0.024	0.024	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.824	-0.912	16.538	0.437	0.437	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.038	-0.012	20.703	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.942	-0.994	24.186	0.151	0.151	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.014	0.004	22.007	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.019	0.006	24.007	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	69	ILE	0	0.003	-0.014	25.581	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.029	0.020	26.934	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.943	-0.969	25.351	0.074	0.074	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.039	-0.022	28.352	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.936	-0.977	31.410	0.070	0.070	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.862	0.944	27.126	-0.067	-0.067	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.044	-0.022	28.917	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.052	-0.010	33.090	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.012	0.006	36.271	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.874	-0.936	39.418	0.044	0.044	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.027	0.007	39.621	0.004	0.004	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.037	0.015	39.874	0.005	0.005	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.823	-0.904	39.351	0.054	0.054	0.000	0.000	0.000	0.000
80	A	82	GLN	0	0.022	0.023	35.734	0.007	0.007	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.007	-0.001	35.593	0.007	0.007	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.803	0.879	37.005	-0.047	-0.047	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.010	-0.007	33.550	0.003	0.003	0.000	0.000	0.000	0.000
84	A	86	TYR	0	0.018	0.005	30.743	0.011	0.011	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.023	-0.023	32.741	0.008	0.008	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.013	0.008	34.251	0.003	0.003	0.000	0.000	0.000	0.000
87	A	89	TYR	0	-0.013	0.003	25.312	0.009	0.009	0.000	0.000	0.000	0.000
88	A	90	TRP	0	0.048	0.003	26.908	0.010	0.010	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.783	-0.864	31.106	0.084	0.084	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.014	0.009	30.085	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	93	CYS	0	-0.010	0.011	26.727	0.010	0.010	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.087	-0.071	28.056	0.007	0.007	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.067	-0.011	30.778	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.901	-0.956	25.808	0.139	0.139	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.077	-0.040	27.006	0.007	0.007	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.014	0.014	21.082	0.008	0.008	0.000	0.000	0.000	0.000
97	A	99	HIS	0	-0.070	-0.062	18.833	0.006	0.006	0.000	0.000	0.000	0.000
98	A	100	PRO	0	0.027	0.028	24.481	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.004	-0.023	27.102	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	102	CYM	-1	-0.871	-0.799	26.491	0.208	0.208	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.046	0.013	21.921	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	104	CYS	0	-0.013	-0.013	25.209	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.021	-0.029	27.476	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.020	-0.002	27.726	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.014	0.005	24.401	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	108	ALA	0	-0.010	-0.008	29.037	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.098	-0.043	32.128	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.760	-0.886	29.109	0.172	0.172	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.036	-0.022	31.986	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	PRO	0	-0.037	-0.017	33.328	0.002	0.002	0.000	0.000	0.000	0.000
111	A	113	VAL	0	-0.005	0.000	31.746	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.076	-0.016	27.806	0.009	0.009	0.000	0.000	0.000	0.000
113	A	115	PRO	0	0.004	-0.004	25.933	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.859	-0.935	28.827	0.130	0.130	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.005	-0.016	24.788	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.032	0.007	23.858	0.010	0.010	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.010	0.005	26.108	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.039	-0.013	27.773	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.894	-0.955	23.183	0.257	0.257	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.023	0.008	26.233	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.943	0.960	28.201	-0.130	-0.130	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.052	-0.022	27.708	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	125	HIS	0	0.045	0.020	26.926	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.017	-0.006	28.698	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.945	0.964	31.059	-0.133	-0.133	0.000	0.000	0.000	0.000
126	A	128	SER	0	0.016	0.027	28.946	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.056	0.033	30.765	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.012	-0.023	32.214	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.858	-0.927	33.951	0.089	0.089	0.000	0.000	0.000	0.000
130	A	132	TRP	0	-0.035	-0.014	32.306	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.007	-0.005	34.479	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	134	THR	0	-0.034	-0.030	37.000	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.055	0.034	36.991	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.034	-0.003	36.150	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.021	-0.028	39.082	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.933	-0.971	41.769	0.054	0.054	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.887	0.936	36.239	-0.069	-0.069	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.024	0.000	43.124	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.038	-0.016	44.750	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.047	-0.020	45.898	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	143	GLN	0	-0.036	-0.022	42.313	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.019	-0.005	47.784	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.910	0.954	45.457	-0.037	-0.037	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.016	0.010	43.374	0.002	0.002	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.021	-0.015	48.100	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.001	-0.001	45.844	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.014	-0.004	50.025	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.013	0.007	50.156	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.026	0.011	47.139	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.097	0.056	43.461	0.002	0.002	0.000	0.000	0.000	0.000
151	A	153	ARG	1	0.878	0.933	37.482	-0.080	-0.080	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.016	-0.010	42.562	0.004	0.004	0.000	0.000	0.000	0.000
153	A	155	ASN	0	-0.027	-0.044	44.319	0.002	0.002	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.037	0.030	38.966	0.002	0.002	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.887	-0.931	39.050	0.096	0.096	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.013	-0.002	40.552	0.003	0.003	0.000	0.000	0.000	0.000
157	A	159	PHE	0	0.032	0.020	36.700	0.003	0.003	0.000	0.000	0.000	0.000
158	A	160	MET	0	-0.001	0.009	34.891	0.008	0.008	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.030	-0.017	36.708	0.006	0.006	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.028	-0.023	39.109	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.030	0.018	33.893	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	HIS	1	0.883	0.925	31.817	-0.126	-0.126	0.000	0.000	0.000	0.000
163	A	165	GLY	0	0.014	0.015	35.510	0.003	0.003	0.000	0.000	0.000	0.000
164	A	166	ALA	0	-0.002	-0.003	37.589	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	167	MET	0	-0.020	0.008	30.581	0.001	0.001	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.030	-0.004	34.797	0.002	0.002	0.000	0.000	0.000	0.000
167	A	169	SER	0	-0.012	-0.019	36.430	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.003	0.004	35.480	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.827	0.928	28.402	-0.158	-0.158	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.018	-0.004	35.329	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	173	HIS	0	-0.045	-0.004	38.802	0.001	0.001	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.033	0.011	39.001	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.853	-0.939	38.208	0.071	0.071	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.026	-0.016	36.215	0.002	0.002	0.000	0.000	0.000	0.000
175	A	177	ALA	0	-0.019	0.006	37.416	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	THR	0	0.046	0.007	39.324	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.000	-0.004	34.640	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.077	0.035	38.205	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.041	-0.016	39.999	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	182	ILE	0	-0.025	-0.009	40.980	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.057	-0.046	37.795	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.813	0.882	37.649	-0.074	-0.074	0.000	0.000	0.000	0.000
183	A	185	PRO	0	0.027	0.016	42.800	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	186	MET	0	-0.067	-0.019	43.660	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.029	0.016	39.787	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.843	-0.921	44.278	0.047	0.047	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.869	0.946	47.055	-0.056	-0.056	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.050	-0.017	43.731	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	191	THR	0	0.015	0.013	46.963	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.034	-0.004	48.584	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)