FMO DATABASE

FMODB ID: 5JV5Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1942034.713613
FMO2-HF: Nuclear repulsion	1868817.827315
FMO2-HF: Total energy	-73216.886299
FMO2-MP2: Total energy	-73429.214047

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.
-21.983	-15.609	7.84	-5.833	-8.381	0.019

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 : 0.047 / q_NPA : 0.031

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	0.010	-0.003	2.629	-4.884	-1.381	1.731	-2.000	-3.234	0.016
4	A	6	SER	0	0.012	0.006	2.030	-14.944	-12.593	6.092	-3.653	-4.790	0.002
5	A	7	LYS	1	0.887	0.941	3.761	-2.057	-1.537	0.017	-0.180	-0.357	0.001
6	A	8	ALA	0	0.021	0.015	5.989	-0.601	-0.601	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.832	-0.913	6.664	1.991	1.991	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.861	-0.923	7.506	-0.619	-0.619	0.000	0.000	0.000	0.000
9	A	11	ILE	0	-0.073	-0.041	9.723	-0.221	-0.221	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.004	-0.001	11.094	-0.158	-0.158	0.000	0.000	0.000	0.000
11	A	13	GLN	0	0.033	0.028	12.358	-0.125	-0.125	0.000	0.000	0.000	0.000
12	A	14	CYS	0	-0.068	-0.018	13.867	-0.091	-0.091	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.037	0.008	15.746	-0.048	-0.048	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.775	0.846	16.179	-0.376	-0.376	0.000	0.000	0.000	0.000
15	A	17	THR	0	0.039	0.017	18.100	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.059	-0.033	19.107	-0.026	-0.026	0.000	0.000	0.000	0.000
17	A	19	ILE	0	0.003	0.012	21.552	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.032	0.022	22.324	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.896	0.954	23.760	-0.117	-0.117	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.011	-0.002	26.684	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.042	0.042	26.962	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.004	-0.028	23.601	0.005	0.005	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.067	-0.040	25.469	0.016	0.016	0.000	0.000	0.000	0.000
24	A	26	SER	0	-0.043	-0.001	26.535	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	27	PHE	0	-0.012	0.001	19.764	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.004	-0.037	22.320	0.014	0.014	0.000	0.000	0.000	0.000
27	A	29	TYR	0	0.024	-0.019	17.602	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.022	0.014	17.780	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.789	-0.856	19.112	0.097	0.097	0.000	0.000	0.000	0.000
30	A	32	ILE	0	0.014	-0.013	13.948	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.079	-0.062	14.344	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	34	GLN	0	-0.052	-0.015	15.051	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.021	-0.004	14.914	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.013	-0.015	9.729	-0.037	-0.037	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.006	0.013	10.501	-0.100	-0.100	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.045	-0.004	8.269	-0.046	-0.046	0.000	0.000	0.000	0.000
37	A	39	ARG	1	1.014	1.011	11.057	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.094	0.018	13.610	0.053	0.053	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.004	-0.009	15.370	0.036	0.036	0.000	0.000	0.000	0.000
40	A	42	SER	0	0.004	0.000	10.014	0.006	0.006	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.004	0.006	11.605	0.120	0.120	0.000	0.000	0.000	0.000
42	A	44	HIS	0	0.003	-0.003	13.348	0.110	0.110	0.000	0.000	0.000	0.000
43	A	45	HIS	0	-0.078	-0.031	10.980	0.016	0.016	0.000	0.000	0.000	0.000
44	A	46	HIS	0	-0.036	-0.006	6.457	0.320	0.320	0.000	0.000	0.000	0.000
45	A	47	PHE	0	0.014	0.007	11.287	0.058	0.058	0.000	0.000	0.000	0.000
46	A	48	PRO	0	0.017	0.022	15.000	-0.074	-0.074	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.021	0.001	18.215	-0.050	-0.050	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.890	0.948	19.126	-0.169	-0.169	0.000	0.000	0.000	0.000
49	A	51	SER	0	0.027	0.010	20.658	0.009	0.009	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.800	-0.878	16.713	0.617	0.617	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.002	0.009	15.170	0.026	0.026	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.028	0.002	17.244	0.019	0.019	0.000	0.000	0.000	0.000
53	A	55	CYS	0	-0.071	-0.014	19.981	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.861	0.914	14.511	-0.707	-0.707	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.002	0.019	16.509	0.016	0.016	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.008	-0.020	17.407	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.011	-0.025	18.338	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	60	GLN	0	-0.002	0.018	12.345	-0.100	-0.100	0.000	0.000	0.000	0.000
59	A	61	TYR	0	0.007	-0.096	17.375	-0.046	-0.046	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.815	0.893	20.126	-0.267	-0.267	0.000	0.000	0.000	0.000
61	A	63	GLN	0	-0.015	0.004	17.157	0.008	0.008	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.780	-0.856	16.606	0.290	0.290	0.000	0.000	0.000	0.000
63	A	65	ALA	0	-0.026	-0.005	20.629	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.823	-0.922	24.057	0.164	0.164	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.008	0.013	21.789	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.012	0.006	23.738	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	69	ILE	0	0.005	-0.015	25.300	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.007	0.013	26.517	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.795	-0.856	25.642	0.010	0.010	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.040	-0.028	27.768	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.837	-0.896	30.913	0.057	0.057	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.755	0.868	26.587	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.065	-0.047	28.316	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.046	-0.012	32.553	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.017	0.015	35.704	0.004	0.004	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.814	-0.898	38.853	0.024	0.024	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.019	0.002	39.231	0.001	0.001	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.029	0.017	39.576	0.004	0.004	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.805	-0.888	38.884	0.018	0.018	0.000	0.000	0.000	0.000
80	A	82	GLN	0	-0.001	0.008	35.297	0.005	0.005	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.009	-0.001	35.334	0.004	0.004	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.782	0.846	36.877	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.015	-0.006	33.228	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	86	TYR	0	0.022	0.010	30.532	0.001	0.001	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.025	-0.023	32.708	0.004	0.004	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.017	0.013	34.079	0.000	0.000	0.000	0.000	0.000	0.000
87	A	89	TYR	0	-0.011	-0.001	25.162	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	90	TRP	0	0.038	0.001	26.831	0.003	0.003	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.778	-0.850	31.216	0.024	0.024	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.017	0.012	29.948	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	93	CYS	0	-0.022	-0.003	26.953	0.000	0.000	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.085	-0.066	28.185	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.060	-0.014	30.987	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.899	-0.950	25.847	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.081	-0.040	27.036	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.008	0.014	21.163	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	HIS	0	-0.078	-0.077	18.870	0.015	0.015	0.000	0.000	0.000	0.000
98	A	100	PRO	0	0.023	0.031	24.649	0.003	0.003	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.006	-0.020	27.207	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	102	CYM	-1	-0.857	-0.773	26.542	0.155	0.155	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.040	0.008	21.882	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	104	CYS	0	-0.012	-0.004	25.056	0.007	0.007	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.024	-0.037	27.339	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.029	-0.004	27.553	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.010	0.008	24.246	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	ALA	0	0.000	-0.006	28.891	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.095	-0.042	31.952	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.755	-0.880	29.076	0.143	0.143	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.035	-0.023	31.764	0.005	0.005	0.000	0.000	0.000	0.000
110	A	112	PRO	0	-0.035	-0.018	33.085	0.005	0.005	0.000	0.000	0.000	0.000
111	A	113	VAL	0	0.002	0.007	31.799	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.061	-0.013	27.412	0.011	0.011	0.000	0.000	0.000	0.000
113	A	115	PRO	0	0.011	-0.002	25.663	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.861	-0.934	28.478	0.165	0.165	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.011	-0.034	24.180	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.013	-0.006	23.530	0.012	0.012	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.006	0.006	25.772	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.038	-0.013	27.473	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.801	-0.882	22.301	0.299	0.299	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.007	0.007	25.903	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.945	0.958	27.944	-0.147	-0.147	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.035	-0.019	27.322	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	125	HIS	0	0.052	0.024	26.698	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.025	-0.012	28.469	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.939	0.968	30.592	-0.157	-0.157	0.000	0.000	0.000	0.000
126	A	128	SER	0	0.005	0.011	28.604	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.035	0.020	30.612	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.021	-0.042	32.051	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.836	-0.901	33.738	0.096	0.096	0.000	0.000	0.000	0.000
130	A	132	TRP	0	-0.034	-0.018	32.167	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.012	-0.004	34.318	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	134	THR	0	-0.032	-0.033	36.881	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.050	0.036	36.780	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.024	-0.002	36.003	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.031	-0.029	38.917	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.934	-0.971	41.816	0.054	0.054	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.797	0.874	35.490	-0.057	-0.057	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.027	0.003	42.828	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.035	-0.017	44.465	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.044	-0.018	45.527	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	143	GLN	0	-0.039	-0.022	41.775	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.026	-0.010	47.335	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.846	0.915	44.963	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.015	-0.001	43.179	0.000	0.000	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.025	-0.011	47.887	0.000	0.000	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.003	-0.001	45.682	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.011	0.000	49.940	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.014	0.007	50.039	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.020	0.004	46.957	0.000	0.000	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.091	0.054	43.370	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	ARG	1	0.866	0.914	37.156	-0.083	-0.083	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.014	-0.009	42.385	0.002	0.002	0.000	0.000	0.000	0.000
153	A	155	ASN	0	-0.029	-0.041	44.176	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.046	0.029	38.828	0.000	0.000	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.861	-0.899	38.924	0.088	0.088	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.029	-0.010	40.431	0.001	0.001	0.000	0.000	0.000	0.000
157	A	159	PHE	0	0.041	0.021	36.720	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	MET	0	-0.001	0.007	34.761	0.004	0.004	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.034	-0.018	36.638	0.003	0.003	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.031	-0.024	39.028	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.045	0.022	33.852	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	164	HIS	1	0.871	0.918	31.283	-0.101	-0.101	0.000	0.000	0.000	0.000
163	A	165	GLY	0	0.020	0.017	35.485	0.001	0.001	0.000	0.000	0.000	0.000
164	A	166	ALA	0	-0.001	-0.003	37.674	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	167	MET	0	-0.013	0.014	30.582	0.000	0.000	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.021	-0.004	34.874	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	SER	0	-0.032	-0.025	36.482	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.009	0.002	35.611	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.819	0.916	28.493	-0.087	-0.087	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.017	-0.007	35.467	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	173	HIS	0	-0.045	0.001	38.928	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.030	0.003	39.032	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.824	-0.941	38.227	0.018	0.018	0.000	0.000	0.000	0.000
174	A	176	ALA	0	-0.040	-0.011	36.475	0.003	0.003	0.000	0.000	0.000	0.000
175	A	177	ALA	0	-0.010	0.001	37.662	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	THR	0	0.001	0.001	39.545	0.001	0.001	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.028	0.011	34.779	0.002	0.002	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.081	0.037	38.341	0.002	0.002	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.051	-0.022	40.124	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	ILE	0	-0.026	-0.011	41.085	0.000	0.000	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.055	-0.043	37.845	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.823	0.878	37.746	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	185	PRO	0	0.022	0.014	42.845	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	186	MET	0	-0.054	-0.002	43.508	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.037	0.026	39.786	0.001	0.001	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.836	-0.915	44.236	0.020	0.020	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.856	0.929	46.837	-0.036	-0.036	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.050	-0.016	43.629	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	191	THR	0	0.018	0.015	46.696	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.035	-0.003	48.370	-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)