FMO DATABASE

FMODB ID: 89MVY

Calculation Name: 4AE7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AE7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8N1Q8

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	186
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2044087.276381
FMO2-HF: Nuclear repulsion	1969307.005874
FMO2-HF: Total energy	-74780.270507
FMO2-MP2: Total energy	-74994.722048

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:52:LEU)

Summations of interaction energy for fragment #1(A:52: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.
-6.26	-3.235	1.681	-1.688	-3.018	-0.004

Interaction energy analysis for fragmet #1(A:52:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.014

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	54	ASP	-1	-0.711	-0.841	3.627	0.301	1.900	0.004	-0.618	-0.985	0.004
4	A	55	TYR	0	-0.030	-0.054	5.746	-0.227	-0.227	0.000	0.000	0.000	0.000
5	A	56	ALA	0	-0.009	0.019	8.951	-0.032	-0.032	0.000	0.000	0.000	0.000
6	A	57	LEU	0	-0.036	-0.015	9.055	-0.144	-0.144	0.000	0.000	0.000	0.000
7	A	58	PRO	0	0.026	0.011	12.318	0.062	0.062	0.000	0.000	0.000	0.000
8	A	59	ASN	0	-0.041	-0.003	13.505	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	60	ALA	0	0.011	0.003	15.466	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	61	SER	0	-0.014	-0.007	17.354	0.007	0.007	0.000	0.000	0.000	0.000
11	A	62	TRP	0	-0.065	-0.033	14.486	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	63	CYS	0	-0.001	0.013	20.468	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	64	SER	0	0.045	-0.006	23.771	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	65	ASP	-1	-0.815	-0.916	25.636	0.007	0.007	0.000	0.000	0.000	0.000
15	A	66	MET	0	-0.020	0.000	17.735	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	67	LEU	0	0.010	0.008	19.893	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	68	SER	0	-0.031	-0.007	22.028	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	69	LEU	0	0.025	0.007	23.161	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	70	TYR	0	0.036	0.001	14.713	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	71	GLN	0	0.022	0.005	19.962	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	72	GLU	-1	-0.827	-0.888	21.774	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	73	PHE	0	0.020	-0.017	19.760	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	74	LEU	0	-0.013	0.006	15.686	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	75	GLU	-1	-0.802	-0.876	19.431	-0.167	-0.167	0.000	0.000	0.000	0.000
25	A	76	LYS	1	0.846	0.926	22.229	0.037	0.037	0.000	0.000	0.000	0.000
26	A	77	THR	0	-0.123	-0.084	16.859	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	78	LYS	1	0.777	0.894	19.625	0.165	0.165	0.000	0.000	0.000	0.000
28	A	79	SER	0	-0.015	-0.007	22.099	0.002	0.002	0.000	0.000	0.000	0.000
29	A	80	SER	0	-0.041	-0.021	23.890	0.013	0.013	0.000	0.000	0.000	0.000
30	A	81	GLY	0	0.014	0.013	22.372	0.012	0.012	0.000	0.000	0.000	0.000
31	A	82	TRP	0	-0.016	-0.005	19.865	0.004	0.004	0.000	0.000	0.000	0.000
32	A	83	ILE	0	0.007	0.006	14.638	-0.028	-0.028	0.000	0.000	0.000	0.000
33	A	84	LYS	1	0.777	0.868	9.503	0.291	0.291	0.000	0.000	0.000	0.000
34	A	85	LEU	0	-0.017	-0.001	11.462	-0.068	-0.068	0.000	0.000	0.000	0.000
35	A	86	PRO	0	-0.010	0.011	5.966	0.000	0.000	0.000	0.000	0.000	0.000
36	A	87	SER	0	-0.002	0.006	7.485	0.228	0.228	0.000	0.000	0.000	0.000
37	A	88	PHE	0	0.034	0.014	2.472	-1.263	0.057	1.678	-1.063	-1.935	-0.008
38	A	89	LYS	1	1.014	0.998	4.860	-3.096	-3.096	0.000	0.000	0.000	0.000
39	A	90	SER	0	0.023	0.005	7.134	-0.586	-0.586	0.000	0.000	0.000	0.000
40	A	91	ASN	0	0.103	0.044	7.928	0.396	0.396	0.000	0.000	0.000	0.000
41	A	92	ARG	1	0.917	0.974	9.150	-1.018	-1.018	0.000	0.000	0.000	0.000
42	A	93	ASP	-1	-0.888	-0.949	7.348	1.144	1.144	0.000	0.000	0.000	0.000
43	A	94	HIS	1	0.787	0.883	4.101	-2.555	-2.449	-0.001	-0.007	-0.098	0.000
44	A	95	ILE	0	0.033	0.023	8.989	-0.061	-0.061	0.000	0.000	0.000	0.000
45	A	96	ARG	1	0.942	0.963	12.729	0.070	0.070	0.000	0.000	0.000	0.000
46	A	97	GLY	0	0.046	0.024	13.995	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	98	LEU	0	-0.010	0.017	15.795	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	99	LYS	1	0.843	0.900	17.667	-0.091	-0.091	0.000	0.000	0.000	0.000
49	A	100	LEU	0	-0.010	-0.004	17.732	0.002	0.002	0.000	0.000	0.000	0.000
50	A	101	PRO	0	-0.020	-0.009	21.647	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	112	ASP	-1	-0.858	-0.919	10.932	0.987	0.987	0.000	0.000	0.000	0.000
52	A	113	CYS	0	-0.045	-0.033	11.776	-0.113	-0.113	0.000	0.000	0.000	0.000
53	A	114	ARG	1	0.835	0.907	10.329	-0.635	-0.635	0.000	0.000	0.000	0.000
54	A	115	ILE	0	-0.019	-0.007	10.685	-0.151	-0.151	0.000	0.000	0.000	0.000
55	A	116	PHE	0	0.067	0.033	13.000	0.010	0.010	0.000	0.000	0.000	0.000
56	A	117	THR	0	0.080	0.042	14.438	0.030	0.030	0.000	0.000	0.000	0.000
57	A	118	ARG	1	0.836	0.913	10.125	-0.627	-0.627	0.000	0.000	0.000	0.000
58	A	119	CYS	0	-0.039	-0.019	12.125	0.085	0.085	0.000	0.000	0.000	0.000
59	A	120	ILE	0	0.018	0.021	14.665	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	121	GLN	0	-0.014	-0.019	8.246	0.171	0.171	0.000	0.000	0.000	0.000
61	A	122	VAL	0	-0.018	0.000	12.580	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	123	GLU	-1	-0.848	-0.934	14.159	0.093	0.093	0.000	0.000	0.000	0.000
63	A	124	GLY	0	0.026	-0.007	15.675	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	125	GLN	0	-0.016	0.001	18.427	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	126	GLY	0	0.029	0.007	17.686	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	127	PHE	0	-0.035	-0.022	16.339	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	128	GLU	-1	-0.770	-0.844	15.520	0.322	0.322	0.000	0.000	0.000	0.000
68	A	129	TYR	0	-0.015	-0.045	12.607	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	130	VAL	0	-0.001	-0.001	13.444	0.029	0.029	0.000	0.000	0.000	0.000
70	A	131	ILE	0	0.019	0.019	13.940	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	132	PHE	0	0.003	0.004	14.739	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	133	PHE	0	0.065	0.009	16.875	0.028	0.028	0.000	0.000	0.000	0.000
73	A	134	GLN	0	0.040	0.019	18.555	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	135	PRO	0	0.031	0.003	19.128	0.015	0.015	0.000	0.000	0.000	0.000
75	A	136	THR	0	-0.040	-0.019	21.780	0.006	0.006	0.000	0.000	0.000	0.000
76	A	137	GLN	0	-0.031	-0.022	25.147	0.012	0.012	0.000	0.000	0.000	0.000
77	A	138	LYS	1	0.870	0.943	23.349	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	139	LYS	1	0.882	0.931	23.475	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	140	SER	0	-0.053	-0.050	19.256	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	141	VAL	0	0.015	0.018	20.129	0.002	0.002	0.000	0.000	0.000	0.000
81	A	142	CYS	0	-0.061	-0.013	18.285	0.001	0.001	0.000	0.000	0.000	0.000
82	A	143	LEU	0	-0.024	-0.001	18.585	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	144	PHE	0	0.067	-0.001	18.492	0.026	0.026	0.000	0.000	0.000	0.000
84	A	145	GLN	0	0.095	0.052	19.909	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	146	PRO	0	-0.061	-0.019	20.787	0.026	0.026	0.000	0.000	0.000	0.000
86	A	147	GLY	0	0.123	0.066	21.398	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	148	SER	0	0.033	0.006	22.601	0.008	0.008	0.000	0.000	0.000	0.000
88	A	149	TYR	0	-0.076	-0.040	19.913	0.009	0.009	0.000	0.000	0.000	0.000
89	A	150	LEU	0	-0.087	-0.038	20.226	0.017	0.017	0.000	0.000	0.000	0.000
90	A	151	GLU	-1	-0.798	-0.888	24.191	0.117	0.117	0.000	0.000	0.000	0.000
91	A	152	GLY	0	-0.031	-0.029	27.923	0.010	0.010	0.000	0.000	0.000	0.000
92	A	153	PRO	0	-0.081	-0.019	30.873	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	154	PRO	0	0.043	-0.004	32.593	0.003	0.003	0.000	0.000	0.000	0.000
94	A	155	GLY	0	0.009	0.016	31.607	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	156	PHE	0	-0.027	-0.026	30.715	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	157	ALA	0	0.025	0.019	26.323	0.009	0.009	0.000	0.000	0.000	0.000
97	A	158	HIS	0	0.036	0.020	26.990	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	159	GLY	0	0.041	0.027	27.458	0.007	0.007	0.000	0.000	0.000	0.000
99	A	160	GLY	0	0.001	-0.017	27.141	0.003	0.003	0.000	0.000	0.000	0.000
100	A	161	SER	0	-0.040	-0.028	23.157	0.019	0.019	0.000	0.000	0.000	0.000
101	A	162	LEU	0	0.056	0.019	22.816	0.015	0.015	0.000	0.000	0.000	0.000
102	A	163	ALA	0	-0.007	-0.011	24.138	0.002	0.002	0.000	0.000	0.000	0.000
103	A	164	ALA	0	0.005	0.009	20.687	0.006	0.006	0.000	0.000	0.000	0.000
104	A	165	MET	0	-0.003	0.011	16.122	0.027	0.027	0.000	0.000	0.000	0.000
105	A	166	MET	0	-0.017	0.029	19.971	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	167	ASP	-1	-0.835	-0.898	21.344	0.252	0.252	0.000	0.000	0.000	0.000
107	A	168	GLU	-1	-0.801	-0.880	13.570	0.544	0.544	0.000	0.000	0.000	0.000
108	A	169	THR	0	-0.019	-0.032	17.179	0.000	0.000	0.000	0.000	0.000	0.000
109	A	170	PHE	0	-0.022	-0.003	18.644	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	171	SER	0	0.012	0.019	17.429	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	172	LYS	1	0.798	0.873	11.619	-0.577	-0.577	0.000	0.000	0.000	0.000
112	A	173	THR	0	0.002	-0.003	16.157	-0.042	-0.042	0.000	0.000	0.000	0.000
113	A	174	ALA	0	0.023	0.002	19.140	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	175	PHE	0	-0.020	0.007	14.352	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	176	LEU	0	-0.010	-0.010	13.982	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	177	ALA	0	-0.054	-0.019	18.000	-0.025	-0.025	0.000	0.000	0.000	0.000
117	A	178	GLY	0	0.020	0.003	21.530	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	179	GLU	-1	-0.912	-0.931	19.752	0.066	0.066	0.000	0.000	0.000	0.000
119	A	180	GLY	0	0.008	0.000	20.962	0.006	0.006	0.000	0.000	0.000	0.000
120	A	181	LEU	0	-0.050	-0.037	16.598	0.023	0.023	0.000	0.000	0.000	0.000
121	A	182	PHE	0	0.000	0.002	20.533	0.019	0.019	0.000	0.000	0.000	0.000
122	A	183	THR	0	0.012	-0.003	22.961	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	184	LEU	0	-0.042	-0.017	24.756	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	185	SER	0	-0.043	-0.032	28.287	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	186	LEU	0	0.056	0.028	25.313	0.001	0.001	0.000	0.000	0.000	0.000
126	A	187	ASN	0	-0.031	-0.006	28.888	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	188	ILE	0	0.052	0.016	27.426	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	189	ARG	1	0.849	0.936	31.611	-0.087	-0.087	0.000	0.000	0.000	0.000
129	A	190	PHE	0	0.048	0.010	29.344	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	191	LYS	1	0.843	0.912	33.916	-0.070	-0.070	0.000	0.000	0.000	0.000
131	A	192	ASN	0	0.003	0.000	34.135	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	193	LEU	0	0.010	0.016	32.780	0.006	0.006	0.000	0.000	0.000	0.000
133	A	194	ILE	0	0.018	0.005	26.747	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	195	PRO	0	0.012	0.017	30.024	0.008	0.008	0.000	0.000	0.000	0.000
135	A	196	VAL	0	-0.001	0.018	25.877	0.004	0.004	0.000	0.000	0.000	0.000
136	A	197	ASP	-1	-0.896	-0.950	24.159	0.116	0.116	0.000	0.000	0.000	0.000
137	A	198	SER	0	-0.101	-0.057	25.739	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	199	LEU	0	-0.013	-0.021	22.755	0.012	0.012	0.000	0.000	0.000	0.000
139	A	200	VAL	0	-0.052	-0.028	24.007	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	201	VAL	0	0.004	-0.004	23.382	0.007	0.007	0.000	0.000	0.000	0.000
141	A	202	MET	0	-0.051	-0.028	22.379	0.005	0.005	0.000	0.000	0.000	0.000
142	A	203	ASP	-1	-0.786	-0.866	23.151	0.043	0.043	0.000	0.000	0.000	0.000
143	A	204	VAL	0	0.002	-0.015	22.372	0.008	0.008	0.000	0.000	0.000	0.000
144	A	205	GLU	-1	-0.870	-0.914	24.658	0.024	0.024	0.000	0.000	0.000	0.000
145	A	206	VAL	0	-0.001	-0.012	24.337	0.010	0.010	0.000	0.000	0.000	0.000
146	A	207	ASP	-1	-0.889	-0.923	27.028	0.049	0.049	0.000	0.000	0.000	0.000
147	A	208	LYS	1	0.790	0.873	30.161	-0.059	-0.059	0.000	0.000	0.000	0.000
148	A	209	ILE	0	-0.002	-0.006	26.402	0.008	0.008	0.000	0.000	0.000	0.000
149	A	210	GLU	-1	-0.772	-0.851	30.302	0.045	0.045	0.000	0.000	0.000	0.000
150	A	211	ASP	-1	-0.894	-0.951	32.469	0.058	0.058	0.000	0.000	0.000	0.000
151	A	212	GLN	0	0.005	0.010	29.475	0.009	0.009	0.000	0.000	0.000	0.000
152	A	213	LYS	1	0.877	0.948	28.425	-0.063	-0.063	0.000	0.000	0.000	0.000
153	A	214	LEU	0	-0.003	0.010	23.802	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	215	TYR	0	-0.089	-0.065	27.522	0.014	0.014	0.000	0.000	0.000	0.000
155	A	216	MET	0	-0.004	0.016	23.042	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	217	SER	0	-0.019	-0.017	27.654	0.005	0.005	0.000	0.000	0.000	0.000
157	A	218	CYS	0	-0.018	-0.006	25.413	0.003	0.003	0.000	0.000	0.000	0.000
158	A	219	ILE	0	-0.045	-0.019	27.632	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	220	ALA	0	0.034	0.021	26.726	0.000	0.000	0.000	0.000	0.000	0.000
160	A	221	HIS	1	0.793	0.862	27.872	-0.048	-0.048	0.000	0.000	0.000	0.000
161	A	222	SER	0	0.068	0.019	28.198	0.005	0.005	0.000	0.000	0.000	0.000
162	A	223	ARG	1	0.880	0.930	27.322	0.003	0.003	0.000	0.000	0.000	0.000
163	A	224	ASP	-1	-0.812	-0.877	29.382	0.028	0.028	0.000	0.000	0.000	0.000
164	A	225	GLN	0	-0.077	-0.046	31.664	0.000	0.000	0.000	0.000	0.000	0.000
165	A	226	GLN	0	-0.040	-0.017	33.613	0.000	0.000	0.000	0.000	0.000	0.000
166	A	227	THR	0	-0.012	0.005	33.350	0.002	0.002	0.000	0.000	0.000	0.000
167	A	228	VAL	0	-0.015	-0.003	32.611	0.002	0.002	0.000	0.000	0.000	0.000
168	A	229	TYR	0	0.046	0.014	28.870	0.000	0.000	0.000	0.000	0.000	0.000
169	A	230	ALA	0	0.008	0.001	29.512	0.004	0.004	0.000	0.000	0.000	0.000
170	A	231	LYS	1	0.926	0.975	30.675	-0.060	-0.060	0.000	0.000	0.000	0.000
171	A	232	SER	0	-0.014	-0.055	27.233	0.001	0.001	0.000	0.000	0.000	0.000
172	A	233	SER	0	0.011	0.002	29.504	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	234	GLY	0	0.023	0.020	26.768	0.009	0.009	0.000	0.000	0.000	0.000
174	A	235	VAL	0	-0.045	-0.010	27.833	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	236	PHE	0	0.028	0.010	21.182	0.006	0.006	0.000	0.000	0.000	0.000
176	A	237	LEU	0	0.003	0.003	25.551	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	238	GLN	0	-0.026	-0.031	24.326	0.010	0.010	0.000	0.000	0.000	0.000
178	A	239	LEU	0	-0.042	-0.024	19.070	0.007	0.007	0.000	0.000	0.000	0.000
179	A	240	GLN	0	0.015	0.012	23.717	-0.018	-0.018	0.000	0.000	0.000	0.000
180	A	241	LEU	0	-0.011	0.001	23.024	0.007	0.007	0.000	0.000	0.000	0.000
181	A	242	GLU	-1	-0.888	-0.940	25.035	0.099	0.099	0.000	0.000	0.000	0.000
182	A	243	GLU	-1	-0.972	-0.978	25.806	0.018	0.018	0.000	0.000	0.000	0.000
183	A	244	GLU	-1	-0.886	-0.922	24.771	0.092	0.092	0.000	0.000	0.000	0.000
184	A	245	SER	0	-0.031	-0.020	28.101	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	246	PRO	0	-0.025	-0.010	26.968	0.005	0.005	0.000	0.000	0.000	0.000
186	A	247	GLN	0	0.013	0.005	22.375	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:52:LEU)