FMO DATABASE

FMODB ID: 7JLLK

Calculation Name: 2AJ2-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AJ2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KUP8

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	189
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1977611.913674
FMO2-HF: Nuclear repulsion	1903452.335847
FMO2-HF: Total energy	-74159.577827
FMO2-MP2: Total energy	-74373.069121

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:5:ACE )

Summations of interaction energy for fragment #1(A:5:ACE )

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.
-0.888	0.284	-0.005	-0.525	-0.642	-0.002

Interaction energy analysis for fragmet #1(A:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.026

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	7	ASP	-1	-0.933	-0.957	3.846	-1.007	0.165	-0.005	-0.525	-0.642	-0.002
4	A	8	ILE	0	-0.002	0.021	5.249	0.228	0.228	0.000	0.000	0.000	0.000
5	A	9	GLU	-1	-0.904	-0.956	7.625	-0.141	-0.141	0.000	0.000	0.000	0.000
6	A	10	VAL	0	-0.058	-0.022	10.144	0.029	0.029	0.000	0.000	0.000	0.000
7	A	11	GLY	0	0.018	0.004	12.169	0.010	0.010	0.000	0.000	0.000	0.000
8	A	12	HIS	0	-0.046	-0.044	15.106	0.011	0.011	0.000	0.000	0.000	0.000
9	A	13	SER	0	-0.024	-0.003	18.691	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	14	MET	0	0.040	0.032	21.135	0.007	0.007	0.000	0.000	0.000	0.000
11	A	15	ASN	0	-0.023	0.002	24.143	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.022	-0.002	26.821	0.006	0.006	0.000	0.000	0.000	0.000
13	A	17	THR	0	0.008	-0.010	29.992	0.001	0.001	0.000	0.000	0.000	0.000
14	A	18	ASN	0	0.046	0.027	31.830	0.001	0.001	0.000	0.000	0.000	0.000
15	A	19	HIS	0	-0.034	-0.016	29.424	0.007	0.007	0.000	0.000	0.000	0.000
16	A	20	PHE	0	-0.039	-0.014	33.763	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	21	LEU	0	0.006	0.009	33.645	0.002	0.002	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.036	-0.024	36.007	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	23	ALA	0	0.009	0.019	37.090	0.001	0.001	0.000	0.000	0.000	0.000
20	A	24	MET	0	0.016	0.009	35.769	0.003	0.003	0.000	0.000	0.000	0.000
21	A	25	PRO	0	-0.022	-0.026	38.957	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	26	SER	0	-0.040	-0.011	38.062	0.000	0.000	0.000	0.000	0.000	0.000
23	A	27	MET	0	-0.013	0.024	38.451	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.937	0.969	36.222	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.777	-0.917	41.754	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	30	PRO	0	-0.057	-0.037	43.531	0.001	0.001	0.000	0.000	0.000	0.000
27	A	31	TYR	0	0.013	0.018	44.693	0.001	0.001	0.000	0.000	0.000	0.000
28	A	32	PHE	0	0.051	0.020	41.717	0.001	0.001	0.000	0.000	0.000	0.000
29	A	33	LYS	1	0.825	0.916	43.067	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	34	ARG	1	0.898	0.952	43.879	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	35	SER	0	0.015	0.015	42.221	0.000	0.000	0.000	0.000	0.000	0.000
32	A	36	VAL	0	0.008	-0.009	40.105	0.001	0.001	0.000	0.000	0.000	0.000
33	A	37	ILE	0	0.002	0.011	38.516	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	38	TYR	0	0.003	0.007	37.343	0.001	0.001	0.000	0.000	0.000	0.000
35	A	39	ILE	0	-0.018	-0.002	33.030	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	40	CYS	0	-0.044	-0.032	35.910	0.002	0.002	0.000	0.000	0.000	0.000
37	A	41	GLU	-1	-0.894	-0.963	34.093	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	42	HIS	0	-0.045	-0.019	27.490	0.003	0.003	0.000	0.000	0.000	0.000
39	A	43	ASN	0	0.042	0.009	28.507	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	44	GLN	0	0.021	-0.002	23.829	0.002	0.002	0.000	0.000	0.000	0.000
41	A	45	ASP	-1	-0.896	-0.934	28.267	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	46	GLY	0	-0.057	-0.029	31.300	0.001	0.001	0.000	0.000	0.000	0.000
43	A	47	ALA	0	-0.026	-0.007	32.099	0.002	0.002	0.000	0.000	0.000	0.000
44	A	48	MET	0	0.016	0.033	34.076	0.000	0.000	0.000	0.000	0.000	0.000
45	A	49	GLY	0	0.032	0.003	37.126	0.002	0.002	0.000	0.000	0.000	0.000
46	A	50	LEU	0	-0.011	0.016	39.158	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	51	MET	0	-0.028	-0.005	42.040	0.002	0.002	0.000	0.000	0.000	0.000
48	A	52	ILE	0	0.005	0.008	42.357	0.000	0.000	0.000	0.000	0.000	0.000
49	A	53	ASN	0	-0.040	-0.051	45.226	0.000	0.000	0.000	0.000	0.000	0.000
50	A	54	ALA	0	0.030	0.019	47.734	0.000	0.000	0.000	0.000	0.000	0.000
51	A	55	PRO	0	-0.057	-0.010	49.667	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	56	ILE	0	0.018	-0.002	53.020	0.000	0.000	0.000	0.000	0.000	0.000
53	A	57	ASP	-1	-0.958	-0.978	55.256	0.001	0.001	0.000	0.000	0.000	0.000
54	A	58	ILE	0	-0.031	-0.009	57.075	0.000	0.000	0.000	0.000	0.000	0.000
55	A	59	THR	0	0.029	0.015	58.238	0.000	0.000	0.000	0.000	0.000	0.000
56	A	60	VAL	0	0.000	0.014	56.643	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	61	GLY	0	0.058	0.011	58.323	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	62	GLY	0	-0.060	-0.025	61.901	0.000	0.000	0.000	0.000	0.000	0.000
59	A	63	MET	0	0.008	0.013	55.687	0.000	0.000	0.000	0.000	0.000	0.000
60	A	64	LEU	0	0.051	0.026	58.374	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.973	0.973	61.135	0.000	0.000	0.000	0.000	0.000	0.000
62	A	66	GLN	0	-0.087	-0.027	61.687	0.000	0.000	0.000	0.000	0.000	0.000
63	A	67	VAL	0	-0.079	-0.045	58.702	0.000	0.000	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.960	-0.980	61.830	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	69	ILE	0	-0.078	-0.032	59.370	0.000	0.000	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.948	-0.970	62.685	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	71	PRO	0	-0.066	-0.023	62.658	0.000	0.000	0.000	0.000	0.000	0.000
68	A	72	ALA	0	0.028	0.013	61.751	0.000	0.000	0.000	0.000	0.000	0.000
69	A	73	TYR	0	-0.033	-0.029	60.600	0.000	0.000	0.000	0.000	0.000	0.000
70	A	74	PRO	0	0.004	-0.003	65.116	0.000	0.000	0.000	0.000	0.000	0.000
71	A	75	GLN	0	0.030	0.013	63.897	0.000	0.000	0.000	0.000	0.000	0.000
72	A	76	SER	0	0.036	0.011	64.397	0.000	0.000	0.000	0.000	0.000	0.000
73	A	77	HIS	1	0.813	0.926	58.551	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	78	GLN	0	-0.064	-0.064	62.102	0.000	0.000	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.858	-0.932	62.453	0.005	0.005	0.000	0.000	0.000	0.000
76	A	80	ASN	0	-0.052	-0.052	56.599	0.000	0.000	0.000	0.000	0.000	0.000
77	A	81	LEU	0	0.079	0.027	58.644	0.000	0.000	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.928	0.958	61.083	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	83	LYS	1	0.904	0.993	54.853	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	84	PRO	0	0.040	0.018	54.753	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	85	VAL	0	0.019	0.015	53.675	0.000	0.000	0.000	0.000	0.000	0.000
82	A	86	PHE	0	-0.020	-0.041	49.412	0.001	0.001	0.000	0.000	0.000	0.000
83	A	87	ASN	0	-0.007	0.000	48.741	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	88	GLY	0	0.025	0.001	46.211	0.001	0.001	0.000	0.000	0.000	0.000
85	A	89	GLY	0	0.032	-0.012	44.481	0.000	0.000	0.000	0.000	0.000	0.000
86	A	90	PRO	0	-0.012	0.011	43.790	0.000	0.000	0.000	0.000	0.000	0.000
87	A	91	VAL	0	-0.013	0.007	42.195	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	92	SER	0	0.000	-0.017	45.625	0.000	0.000	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.879	-0.950	48.290	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.950	-0.951	50.595	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	95	ARG	1	0.911	0.953	47.028	0.009	0.009	0.000	0.000	0.000	0.000
92	A	96	GLY	0	-0.022	-0.005	50.156	0.001	0.001	0.000	0.000	0.000	0.000
93	A	97	PHE	0	-0.008	-0.019	44.990	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	98	ILE	0	-0.015	0.006	47.924	0.001	0.001	0.000	0.000	0.000	0.000
95	A	99	LEU	0	0.024	0.030	42.315	0.000	0.000	0.000	0.000	0.000	0.000
96	A	100	HIS	0	0.035	0.001	45.683	0.000	0.000	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.923	0.979	45.082	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	102	PRO	0	-0.131	-0.040	43.209	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	103	ARG	1	0.874	0.959	46.436	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.897	-0.942	50.016	0.003	0.003	0.000	0.000	0.000	0.000
101	A	105	HIS	0	-0.081	-0.042	47.446	0.000	0.000	0.000	0.000	0.000	0.000
102	A	106	TYR	0	0.035	0.001	48.705	0.000	0.000	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.981	-1.002	48.554	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	108	SER	0	-0.034	-0.023	46.543	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	109	SER	0	-0.012	-0.005	44.989	0.001	0.001	0.000	0.000	0.000	0.000
106	A	110	MET	0	0.031	0.023	37.745	0.000	0.000	0.000	0.000	0.000	0.000
107	A	111	LYS	1	0.927	0.951	39.911	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	112	MET	0	-0.028	-0.003	35.251	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	113	THR	0	0.018	0.006	36.031	0.001	0.001	0.000	0.000	0.000	0.000
110	A	114	ASP	-1	-0.937	-0.969	38.305	0.013	0.013	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.915	-0.975	40.873	0.015	0.015	0.000	0.000	0.000	0.000
112	A	116	ILE	0	-0.021	-0.018	39.311	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	117	ALA	0	-0.018	0.000	40.864	0.000	0.000	0.000	0.000	0.000	0.000
114	A	118	VAL	0	0.031	0.012	41.588	0.001	0.001	0.000	0.000	0.000	0.000
115	A	119	THR	0	-0.005	-0.002	43.994	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	120	THR	0	-0.068	-0.034	45.429	0.000	0.000	0.000	0.000	0.000	0.000
117	A	121	SER	0	-0.030	-0.052	48.235	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	122	LYS	1	1.033	0.998	51.084	0.005	0.005	0.000	0.000	0.000	0.000
119	A	123	ASP	-1	-0.773	-0.814	52.502	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	124	ILE	0	0.044	0.021	50.427	0.001	0.001	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.020	-0.024	54.071	0.001	0.001	0.000	0.000	0.000	0.000
122	A	126	THR	0	-0.062	-0.036	56.677	0.000	0.000	0.000	0.000	0.000	0.000
123	A	127	VAL	0	0.047	0.032	55.153	0.000	0.000	0.000	0.000	0.000	0.000
124	A	128	LEU	0	0.040	0.065	54.290	0.001	0.001	0.000	0.000	0.000	0.000
125	A	129	GLY	0	-0.011	0.002	58.078	0.000	0.000	0.000	0.000	0.000	0.000
126	A	130	THR	0	-0.082	-0.076	59.641	0.000	0.000	0.000	0.000	0.000	0.000
127	A	131	GLU	-1	-0.863	-0.957	59.447	0.005	0.005	0.000	0.000	0.000	0.000
128	A	132	ALA	0	-0.014	-0.010	57.907	0.001	0.001	0.000	0.000	0.000	0.000
129	A	133	GLU	-1	-0.800	-0.870	55.642	0.003	0.003	0.000	0.000	0.000	0.000
130	A	134	PRO	0	-0.023	-0.011	50.608	0.001	0.001	0.000	0.000	0.000	0.000
131	A	135	GLU	-1	-0.902	-0.962	51.412	0.008	0.008	0.000	0.000	0.000	0.000
132	A	136	GLY	0	-0.050	-0.045	49.936	0.001	0.001	0.000	0.000	0.000	0.000
133	A	137	TYR	0	-0.071	-0.048	49.185	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	138	ILE	0	-0.025	0.005	46.195	0.000	0.000	0.000	0.000	0.000	0.000
135	A	139	VAL	0	0.006	0.022	49.287	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	140	ALA	0	0.011	0.007	47.477	0.000	0.000	0.000	0.000	0.000	0.000
137	A	141	LEU	0	-0.016	-0.011	49.497	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	142	GLY	0	0.087	0.047	47.703	0.000	0.000	0.000	0.000	0.000	0.000
139	A	143	TYR	0	-0.039	-0.038	40.471	0.001	0.001	0.000	0.000	0.000	0.000
140	A	144	SER	0	-0.044	-0.031	40.215	0.000	0.000	0.000	0.000	0.000	0.000
141	A	145	GLY	0	-0.005	0.011	38.561	0.000	0.000	0.000	0.000	0.000	0.000
142	A	146	TRP	0	-0.053	-0.026	34.009	0.001	0.001	0.000	0.000	0.000	0.000
143	A	147	SER	0	0.006	-0.017	34.548	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	148	ALA	0	0.090	0.041	30.102	0.002	0.002	0.000	0.000	0.000	0.000
145	A	149	GLY	0	-0.019	0.013	27.977	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	150	GLN	0	0.002	-0.045	28.757	0.003	0.003	0.000	0.000	0.000	0.000
147	A	151	LEU	0	-0.001	0.011	30.743	0.003	0.003	0.000	0.000	0.000	0.000
148	A	152	GLU	-1	-0.847	-0.932	25.649	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	153	VAL	0	-0.023	-0.003	27.435	0.003	0.003	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.808	-0.903	28.980	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	155	LEU	0	-0.065	-0.021	27.779	0.004	0.004	0.000	0.000	0.000	0.000
152	A	156	THR	0	-0.130	-0.046	25.619	0.003	0.003	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.906	-0.935	28.226	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	158	ASN	0	-0.029	-0.032	31.861	0.004	0.004	0.000	0.000	0.000	0.000
155	A	159	SER	0	-0.049	-0.035	34.120	0.000	0.000	0.000	0.000	0.000	0.000
156	A	160	TRP	0	0.033	0.003	33.514	0.002	0.002	0.000	0.000	0.000	0.000
157	A	161	LEU	0	-0.003	0.001	31.819	0.002	0.002	0.000	0.000	0.000	0.000
158	A	162	THR	0	-0.017	-0.013	30.238	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	163	ILE	0	-0.023	-0.006	31.622	0.005	0.005	0.000	0.000	0.000	0.000
160	A	164	GLU	-1	-0.922	-0.944	31.769	0.027	0.027	0.000	0.000	0.000	0.000
161	A	165	ALA	0	-0.012	-0.020	33.373	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	ASP	-1	-0.833	-0.941	36.939	0.022	0.022	0.000	0.000	0.000	0.000
163	A	167	PRO	0	0.035	0.008	39.786	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	168	GLU	-1	-0.812	-0.917	42.905	0.016	0.016	0.000	0.000	0.000	0.000
165	A	169	LEU	0	-0.093	-0.047	41.558	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	170	ILE	0	0.002	-0.012	41.104	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	171	PHE	0	-0.041	-0.020	44.631	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	172	ASN	0	-0.055	-0.017	47.891	0.000	0.000	0.000	0.000	0.000	0.000
169	A	173	THR	0	-0.039	0.019	46.104	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	PRO	0	0.021	0.005	49.396	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	175	VAL	0	0.069	0.019	49.833	0.001	0.001	0.000	0.000	0.000	0.000
172	A	176	HIS	0	-0.030	-0.022	49.366	0.001	0.001	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-0.918	-0.959	49.029	0.014	0.014	0.000	0.000	0.000	0.000
174	A	178	LYS	1	0.788	0.936	45.361	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	179	TRP	0	0.031	0.005	41.606	0.001	0.001	0.000	0.000	0.000	0.000
176	A	180	GLN	0	-0.018	-0.008	43.235	0.002	0.002	0.000	0.000	0.000	0.000
177	A	181	LYS	1	1.015	0.995	43.286	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	182	ALA	0	-0.004	0.002	39.865	0.002	0.002	0.000	0.000	0.000	0.000
179	A	183	ILE	0	0.051	0.013	38.901	0.002	0.002	0.000	0.000	0.000	0.000
180	A	184	GLN	0	0.008	0.015	39.135	0.001	0.001	0.000	0.000	0.000	0.000
181	A	185	LYS	1	0.891	0.958	37.326	-0.023	-0.023	0.000	0.000	0.000	0.000
182	A	186	LEU	0	-0.061	-0.032	33.701	0.003	0.003	0.000	0.000	0.000	0.000
183	A	187	GLY	0	-0.007	0.007	35.899	0.002	0.002	0.000	0.000	0.000	0.000
184	A	188	ILE	0	-0.030	-0.009	36.730	0.000	0.000	0.000	0.000	0.000	0.000
185	A	189	SER	0	-0.025	-0.040	39.559	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	190	PRO	0	-0.047	-0.023	42.886	0.000	0.000	0.000	0.000	0.000	0.000
187	A	191	ALA	0	0.017	-0.001	44.317	0.000	0.000	0.000	0.000	0.000	0.000
188	A	192	GLN	0	-0.036	0.000	45.205	0.001	0.001	0.000	0.000	0.000	0.000
189	A	193	NME	0	0.040	0.037	47.764	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:5:ACE )