FMO DATABASE

FMODB ID: R1JJ8

Calculation Name: 2QY6-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QY6

Chain ID: A

ChEMBL ID:

UniProt ID: Q8XCQ7

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	248
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3369089.864612
FMO2-HF: Nuclear repulsion	3270709.858239
FMO2-HF: Total energy	-98380.006373
FMO2-MP2: Total energy	-98668.712102

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:19:ACE )

Summations of interaction energy for fragment #1(A:19: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.
-2.199	0.132	0.116	-1.157	-1.29	-0.003

Interaction energy analysis for fragmet #1(A:19:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.017

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	21	LEU	0	0.058	0.038	3.846	-0.435	1.387	-0.006	-0.943	-0.873	-0.003
4	A	22	LYS	1	0.871	0.946	2.940	-0.913	-0.505	0.122	-0.191	-0.340	0.000
5	A	23	HIS	0	0.049	0.019	4.795	-0.042	0.059	0.000	-0.023	-0.077	0.000
6	A	24	TYR	0	-0.006	0.005	6.807	0.277	0.277	0.000	0.000	0.000	0.000
7	A	25	SER	0	0.003	-0.001	7.511	-0.356	-0.356	0.000	0.000	0.000	0.000
8	A	26	ILE	0	-0.032	0.003	9.847	0.080	0.080	0.000	0.000	0.000	0.000
9	A	27	GLN	0	0.036	0.015	8.626	-0.371	-0.371	0.000	0.000	0.000	0.000
10	A	28	PRO	0	-0.056	-0.041	8.473	0.133	0.133	0.000	0.000	0.000	0.000
11	A	29	ALA	0	-0.014	-0.007	11.366	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	30	ASN	0	-0.035	-0.004	13.250	0.049	0.049	0.000	0.000	0.000	0.000
13	A	31	LEU	0	-0.019	-0.017	14.696	0.006	0.006	0.000	0.000	0.000	0.000
14	A	32	GLU	-1	-0.889	-0.928	17.959	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	33	PHE	0	-0.050	-0.031	20.049	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	34	ASN	0	0.047	0.027	23.808	0.009	0.009	0.000	0.000	0.000	0.000
17	A	35	ALA	0	0.019	-0.007	26.889	0.004	0.004	0.000	0.000	0.000	0.000
18	A	36	GLU	-1	-0.957	-0.966	30.192	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	37	GLY	0	-0.004	-0.004	27.681	0.001	0.001	0.000	0.000	0.000	0.000
20	A	38	THR	0	-0.006	0.006	27.239	0.000	0.000	0.000	0.000	0.000	0.000
21	A	39	PRO	0	0.002	0.022	22.885	0.000	0.000	0.000	0.000	0.000	0.000
22	A	40	VAL	0	-0.007	-0.011	22.820	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	41	SER	0	0.020	0.023	19.213	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	42	ARG	1	0.810	0.875	17.141	0.096	0.096	0.000	0.000	0.000	0.000
25	A	43	ASP	-1	-0.877	-0.929	14.836	-0.280	-0.280	0.000	0.000	0.000	0.000
26	A	44	PHE	0	-0.015	-0.022	17.771	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	45	ASP	-1	-0.871	-0.920	21.407	-0.104	-0.104	0.000	0.000	0.000	0.000
28	A	46	ASP	-1	-0.921	-0.963	23.391	-0.065	-0.065	0.000	0.000	0.000	0.000
29	A	47	VAL	0	-0.039	-0.017	24.328	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	48	TYR	0	0.026	-0.004	19.301	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	49	PHE	0	-0.016	-0.003	25.828	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	50	SER	0	-0.034	-0.017	29.461	0.003	0.003	0.000	0.000	0.000	0.000
33	A	51	ASN	0	-0.007	-0.022	30.938	0.002	0.002	0.000	0.000	0.000	0.000
34	A	52	ASP	-1	-0.872	-0.921	32.846	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	53	ASN	0	-0.034	-0.030	35.923	0.003	0.003	0.000	0.000	0.000	0.000
36	A	54	GLY	0	0.025	0.024	33.073	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	55	LEU	0	0.042	0.041	33.957	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	56	GLU	-1	-0.804	-0.893	35.469	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	57	GLU	-1	-0.875	-0.923	35.535	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	58	THR	0	0.006	-0.005	32.540	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	59	ARG	1	0.835	0.871	35.141	0.028	0.028	0.000	0.000	0.000	0.000
42	A	60	TYR	0	-0.045	-0.028	38.301	0.001	0.001	0.000	0.000	0.000	0.000
43	A	61	VAL	0	-0.022	-0.030	35.528	0.001	0.001	0.000	0.000	0.000	0.000
44	A	62	PHE	0	0.021	0.009	32.264	0.000	0.000	0.000	0.000	0.000	0.000
45	A	63	LEU	0	0.052	0.035	36.472	0.000	0.000	0.000	0.000	0.000	0.000
46	A	64	GLY	0	-0.006	-0.015	39.200	0.001	0.001	0.000	0.000	0.000	0.000
47	A	65	GLY	0	-0.061	-0.028	40.326	0.001	0.001	0.000	0.000	0.000	0.000
48	A	66	ASN	0	-0.009	0.003	36.803	0.000	0.000	0.000	0.000	0.000	0.000
49	A	67	GLN	0	-0.034	-0.018	40.961	0.000	0.000	0.000	0.000	0.000	0.000
50	A	68	LEU	0	-0.005	-0.001	37.516	0.001	0.001	0.000	0.000	0.000	0.000
51	A	69	GLU	-1	-0.905	-0.961	42.104	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	70	ALA	0	-0.023	-0.014	44.272	0.002	0.002	0.000	0.000	0.000	0.000
53	A	71	ARG	1	0.862	0.922	41.425	0.045	0.045	0.000	0.000	0.000	0.000
54	A	72	PHE	0	-0.002	0.006	38.860	0.000	0.000	0.000	0.000	0.000	0.000
55	A	73	PRO	0	-0.019	-0.008	44.854	0.000	0.000	0.000	0.000	0.000	0.000
56	A	74	GLU	-1	-0.932	-0.964	48.197	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	75	HIS	0	-0.083	-0.030	41.952	0.000	0.000	0.000	0.000	0.000	0.000
58	A	76	PRO	0	0.021	0.018	46.411	0.001	0.001	0.000	0.000	0.000	0.000
59	A	77	HIS	0	-0.070	-0.049	43.511	0.000	0.000	0.000	0.000	0.000	0.000
60	A	78	PRO	0	-0.012	-0.005	42.777	0.000	0.000	0.000	0.000	0.000	0.000
61	A	79	LEU	0	-0.066	-0.032	36.041	0.000	0.000	0.000	0.000	0.000	0.000
62	A	80	PHE	0	0.032	0.025	37.550	0.000	0.000	0.000	0.000	0.000	0.000
63	A	81	VAL	0	-0.018	-0.022	33.678	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	82	VAL	0	0.003	0.005	32.319	0.001	0.001	0.000	0.000	0.000	0.000
65	A	83	ALA	0	0.000	0.014	30.439	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	84	GLU	-1	-0.749	-0.881	27.456	-0.088	-0.088	0.000	0.000	0.000	0.000
67	A	85	SER	0	-0.015	-0.033	26.891	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	86	GLY	0	0.024	-0.002	23.750	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	87	PHE	0	-0.050	0.009	22.035	0.013	0.013	0.000	0.000	0.000	0.000
70	A	88	GLY	0	0.046	0.014	21.784	0.014	0.014	0.000	0.000	0.000	0.000
71	A	89	THR	0	-0.037	-0.031	21.595	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	90	GLY	0	0.051	0.016	23.619	0.008	0.008	0.000	0.000	0.000	0.000
73	A	91	LEU	0	-0.029	0.004	25.904	0.007	0.007	0.000	0.000	0.000	0.000
74	A	92	ASN	0	-0.043	-0.061	29.016	0.011	0.011	0.000	0.000	0.000	0.000
75	A	93	PHE	0	0.027	0.011	27.831	0.004	0.004	0.000	0.000	0.000	0.000
76	A	94	LEU	0	-0.009	-0.009	27.447	0.005	0.005	0.000	0.000	0.000	0.000
77	A	95	THR	0	-0.017	-0.016	31.094	0.006	0.006	0.000	0.000	0.000	0.000
78	A	96	LEU	0	-0.032	-0.018	33.216	0.003	0.003	0.000	0.000	0.000	0.000
79	A	97	TRP	0	-0.014	0.002	29.491	0.001	0.001	0.000	0.000	0.000	0.000
80	A	98	GLN	0	0.016	0.020	34.542	0.001	0.001	0.000	0.000	0.000	0.000
81	A	99	ALA	0	0.033	0.020	36.936	0.002	0.002	0.000	0.000	0.000	0.000
82	A	100	PHE	0	-0.044	-0.034	37.272	0.002	0.002	0.000	0.000	0.000	0.000
83	A	101	ASP	-1	-0.792	-0.902	37.443	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	102	GLN	0	-0.032	-0.021	39.775	0.001	0.001	0.000	0.000	0.000	0.000
85	A	103	PHE	0	-0.036	-0.025	42.244	0.001	0.001	0.000	0.000	0.000	0.000
86	A	104	ARG	1	0.916	0.952	40.939	0.025	0.025	0.000	0.000	0.000	0.000
87	A	105	GLU	-1	-0.951	-0.963	44.010	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	106	ALA	0	-0.047	-0.018	45.946	0.001	0.001	0.000	0.000	0.000	0.000
89	A	107	HIS	0	-0.041	-0.020	47.323	0.001	0.001	0.000	0.000	0.000	0.000
90	A	108	PRO	0	0.014	0.026	47.007	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	109	GLN	0	-0.051	-0.052	47.972	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	110	ALA	0	0.056	0.050	47.200	0.000	0.000	0.000	0.000	0.000	0.000
93	A	111	GLN	0	0.009	0.006	47.110	0.001	0.001	0.000	0.000	0.000	0.000
94	A	112	LEU	0	-0.050	0.002	40.788	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	113	GLN	0	-0.062	-0.033	42.626	0.001	0.001	0.000	0.000	0.000	0.000
96	A	114	ARG	1	0.946	0.972	37.532	0.036	0.036	0.000	0.000	0.000	0.000
97	A	115	LEU	0	0.046	0.023	34.070	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	116	HIS	0	-0.042	-0.016	29.218	0.004	0.004	0.000	0.000	0.000	0.000
99	A	117	PHE	0	0.023	0.009	27.862	0.000	0.000	0.000	0.000	0.000	0.000
100	A	118	ILE	0	-0.020	-0.006	26.823	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	119	SER	0	0.007	-0.011	24.657	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	120	PHE	0	0.005	0.001	22.227	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	121	GLU	-1	-0.814	-0.910	18.018	-0.180	-0.180	0.000	0.000	0.000	0.000
104	A	122	LYS	1	0.976	0.995	15.391	0.318	0.318	0.000	0.000	0.000	0.000
105	A	123	PHE	0	-0.031	-0.016	13.101	-0.065	-0.065	0.000	0.000	0.000	0.000
106	A	124	PRO	0	0.004	0.021	13.490	0.046	0.046	0.000	0.000	0.000	0.000
107	A	125	LEU	0	0.056	0.030	14.406	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	126	THR	0	0.022	0.018	12.426	0.009	0.009	0.000	0.000	0.000	0.000
109	A	127	ARG	1	0.934	0.955	15.013	0.017	0.017	0.000	0.000	0.000	0.000
110	A	128	ALA	0	0.002	0.008	16.890	0.004	0.004	0.000	0.000	0.000	0.000
111	A	129	ASP	-1	-0.802	-0.911	16.564	-0.054	-0.054	0.000	0.000	0.000	0.000
112	A	130	LEU	0	-0.057	-0.034	19.093	0.001	0.001	0.000	0.000	0.000	0.000
113	A	131	ALA	0	-0.013	-0.003	21.100	0.002	0.002	0.000	0.000	0.000	0.000
114	A	132	LEU	0	0.012	0.006	21.356	0.002	0.002	0.000	0.000	0.000	0.000
115	A	133	ALA	0	-0.020	-0.009	23.269	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	134	HIS	1	0.866	0.924	24.719	0.047	0.047	0.000	0.000	0.000	0.000
117	A	135	GLN	0	-0.020	0.008	26.528	0.005	0.005	0.000	0.000	0.000	0.000
118	A	136	HIS	0	-0.028	-0.017	27.592	0.002	0.002	0.000	0.000	0.000	0.000
119	A	137	TRP	0	-0.013	-0.006	27.173	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	138	PRO	0	0.037	0.009	32.897	0.000	0.000	0.000	0.000	0.000	0.000
121	A	139	GLU	-1	-0.824	-0.896	34.669	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	140	LEU	0	-0.010	-0.015	31.964	0.000	0.000	0.000	0.000	0.000	0.000
123	A	141	ALA	0	0.005	0.013	31.380	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	142	PRO	0	0.064	0.037	31.487	0.001	0.001	0.000	0.000	0.000	0.000
125	A	143	TRP	0	-0.041	-0.018	31.687	0.000	0.000	0.000	0.000	0.000	0.000
126	A	144	ALA	0	-0.002	-0.012	28.003	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	145	GLU	-1	-0.950	-0.984	26.829	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	146	GLN	0	-0.013	-0.012	26.898	0.001	0.001	0.000	0.000	0.000	0.000
129	A	147	LEU	0	-0.014	0.000	23.654	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	148	GLN	0	-0.020	-0.028	22.493	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	149	ALA	0	-0.030	-0.010	21.842	0.002	0.002	0.000	0.000	0.000	0.000
132	A	150	GLN	0	-0.055	-0.028	22.358	0.002	0.002	0.000	0.000	0.000	0.000
133	A	151	TRP	0	-0.052	-0.012	16.643	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	152	PRO	0	0.025	0.025	17.184	0.012	0.012	0.000	0.000	0.000	0.000
135	A	153	MET	0	-0.013	-0.023	11.892	0.007	0.007	0.000	0.000	0.000	0.000
136	A	154	PRO	0	0.004	0.016	9.609	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	155	LEU	0	-0.007	-0.014	9.500	-0.138	-0.138	0.000	0.000	0.000	0.000
138	A	156	PRO	0	0.040	0.010	11.504	0.060	0.060	0.000	0.000	0.000	0.000
139	A	157	GLY	0	-0.008	0.016	14.781	0.033	0.033	0.000	0.000	0.000	0.000
140	A	158	CYS	0	0.002	0.011	18.453	0.003	0.003	0.000	0.000	0.000	0.000
141	A	159	HIS	1	0.830	0.904	16.036	0.214	0.214	0.000	0.000	0.000	0.000
142	A	160	ARG	1	0.879	0.924	20.854	0.075	0.075	0.000	0.000	0.000	0.000
143	A	161	LEU	0	-0.032	-0.013	21.773	0.006	0.006	0.000	0.000	0.000	0.000
144	A	162	LEU	0	-0.021	-0.018	25.589	0.000	0.000	0.000	0.000	0.000	0.000
145	A	163	LEU	0	-0.004	0.001	26.999	0.004	0.004	0.000	0.000	0.000	0.000
146	A	164	ASP	-1	-0.791	-0.895	30.683	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	165	GLU	-1	-0.880	-0.927	34.317	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	166	GLY	0	-0.069	-0.037	34.308	0.000	0.000	0.000	0.000	0.000	0.000
149	A	167	ARG	1	0.700	0.832	35.359	0.022	0.022	0.000	0.000	0.000	0.000
150	A	168	VAL	0	0.060	0.029	31.449	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	169	THR	0	-0.048	-0.001	29.123	0.001	0.001	0.000	0.000	0.000	0.000
152	A	170	LEU	0	0.000	0.010	24.420	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	171	ASP	-1	-0.788	-0.881	24.919	-0.086	-0.086	0.000	0.000	0.000	0.000
154	A	172	LEU	0	0.013	-0.001	20.408	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	173	TRP	0	0.005	0.002	20.525	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	174	PHE	0	-0.030	-0.018	14.898	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	175	GLY	0	0.022	-0.017	16.049	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	176	ASP	-1	-0.855	-0.924	17.009	-0.224	-0.224	0.000	0.000	0.000	0.000
159	A	177	ILE	0	0.041	0.019	19.640	0.012	0.012	0.000	0.000	0.000	0.000
160	A	178	ASN	0	0.018	0.038	23.205	0.029	0.029	0.000	0.000	0.000	0.000
161	A	179	GLU	-1	-0.890	-0.950	19.985	-0.210	-0.210	0.000	0.000	0.000	0.000
162	A	180	LEU	0	-0.093	-0.035	19.303	0.009	0.009	0.000	0.000	0.000	0.000
163	A	181	ILE	0	-0.014	-0.009	23.211	0.014	0.014	0.000	0.000	0.000	0.000
164	A	182	SER	0	-0.009	-0.009	26.008	0.011	0.011	0.000	0.000	0.000	0.000
165	A	183	GLN	0	-0.015	-0.017	23.980	0.002	0.002	0.000	0.000	0.000	0.000
166	A	184	LEU	0	-0.069	-0.012	26.845	0.008	0.008	0.000	0.000	0.000	0.000
167	A	185	ASP	-1	-0.760	-0.856	29.585	-0.080	-0.080	0.000	0.000	0.000	0.000
168	A	186	ASP	-1	-0.909	-0.979	32.026	-0.073	-0.073	0.000	0.000	0.000	0.000
169	A	187	SER	0	-0.132	-0.075	33.335	0.006	0.006	0.000	0.000	0.000	0.000
170	A	188	LEU	0	-0.041	-0.034	30.840	0.004	0.004	0.000	0.000	0.000	0.000
171	A	189	ASN	0	0.050	0.033	34.971	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	190	GLN	0	-0.066	-0.034	37.555	0.005	0.005	0.000	0.000	0.000	0.000
173	A	191	LYS	1	0.882	0.942	36.413	0.056	0.056	0.000	0.000	0.000	0.000
174	A	192	VAL	0	0.004	0.012	33.663	0.001	0.001	0.000	0.000	0.000	0.000
175	A	193	ASP	-1	-0.810	-0.894	36.717	-0.046	-0.046	0.000	0.000	0.000	0.000
176	A	194	ALA	0	-0.001	0.002	37.113	0.003	0.003	0.000	0.000	0.000	0.000
177	A	195	TRP	0	0.034	0.011	29.800	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	196	PHE	0	-0.020	-0.021	31.272	0.005	0.005	0.000	0.000	0.000	0.000
179	A	197	LEU	0	0.012	0.005	30.457	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	198	ASP	-1	-0.776	-0.888	28.622	-0.081	-0.081	0.000	0.000	0.000	0.000
181	A	199	GLY	0	0.027	0.010	25.610	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	200	PHE	0	-0.003	-0.001	21.573	0.007	0.007	0.000	0.000	0.000	0.000
183	A	201	ALA	0	0.044	0.003	26.209	0.000	0.000	0.000	0.000	0.000	0.000
184	A	202	PRO	0	-0.013	-0.002	27.876	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	203	ALA	0	-0.018	-0.011	28.976	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	204	LYS	1	0.828	0.912	25.439	0.086	0.086	0.000	0.000	0.000	0.000
187	A	205	ASN	0	0.030	0.010	22.299	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	206	PRO	0	0.004	0.001	24.720	0.002	0.002	0.000	0.000	0.000	0.000
189	A	207	ASP	-1	-0.885	-0.936	22.136	-0.183	-0.183	0.000	0.000	0.000	0.000
190	A	208	MET	0	-0.058	-0.024	24.140	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	209	TRP	0	-0.055	-0.022	25.567	0.012	0.012	0.000	0.000	0.000	0.000
192	A	210	THR	0	0.028	-0.005	27.823	0.011	0.011	0.000	0.000	0.000	0.000
193	A	211	GLN	0	0.017	-0.020	30.555	0.002	0.002	0.000	0.000	0.000	0.000
194	A	212	ASN	0	-0.050	-0.022	27.756	0.010	0.010	0.000	0.000	0.000	0.000
195	A	213	LEU	0	0.048	0.031	27.953	0.003	0.003	0.000	0.000	0.000	0.000
196	A	214	PHE	0	-0.011	-0.017	30.569	0.006	0.006	0.000	0.000	0.000	0.000
197	A	215	ASN	0	0.064	0.015	34.142	0.007	0.007	0.000	0.000	0.000	0.000
198	A	216	ALA	0	-0.013	0.006	31.306	0.004	0.004	0.000	0.000	0.000	0.000
199	A	217	MET	0	-0.010	-0.012	30.738	0.004	0.004	0.000	0.000	0.000	0.000
200	A	218	ALA	0	0.010	0.000	34.138	0.004	0.004	0.000	0.000	0.000	0.000
201	A	219	ARG	1	0.835	0.926	31.358	0.094	0.094	0.000	0.000	0.000	0.000
202	A	220	LEU	0	-0.011	-0.013	31.354	0.003	0.003	0.000	0.000	0.000	0.000
203	A	221	ALA	0	-0.021	0.008	35.935	0.003	0.003	0.000	0.000	0.000	0.000
204	A	222	ARG	1	0.915	0.970	38.564	0.047	0.047	0.000	0.000	0.000	0.000
205	A	223	PRO	0	0.052	0.016	41.442	0.000	0.000	0.000	0.000	0.000	0.000
206	A	224	GLY	0	-0.044	-0.019	44.840	0.002	0.002	0.000	0.000	0.000	0.000
207	A	225	GLY	0	-0.027	0.004	41.295	0.001	0.001	0.000	0.000	0.000	0.000
208	A	226	THR	0	-0.040	-0.046	40.089	0.001	0.001	0.000	0.000	0.000	0.000
209	A	227	LEU	0	0.001	0.005	35.226	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	228	ALA	0	-0.010	0.000	36.671	0.004	0.004	0.000	0.000	0.000	0.000
211	A	229	THR	0	-0.003	-0.005	33.234	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	230	PHE	0	0.052	0.020	29.930	0.007	0.007	0.000	0.000	0.000	0.000
213	A	231	THR	0	-0.033	-0.004	33.658	0.005	0.005	0.000	0.000	0.000	0.000
214	A	232	SER	0	-0.018	-0.070	35.729	0.001	0.001	0.000	0.000	0.000	0.000
215	A	233	ALA	0	-0.003	0.010	35.549	0.002	0.002	0.000	0.000	0.000	0.000
216	A	234	GLY	0	0.041	0.001	37.571	0.000	0.000	0.000	0.000	0.000	0.000
217	A	235	PHE	0	-0.045	-0.038	32.039	0.004	0.004	0.000	0.000	0.000	0.000
218	A	236	VAL	0	0.042	0.043	33.827	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	237	ARG	1	0.932	0.978	36.561	0.047	0.047	0.000	0.000	0.000	0.000
220	A	238	ARG	1	0.895	0.938	40.066	0.060	0.060	0.000	0.000	0.000	0.000
221	A	239	GLY	0	0.084	0.055	37.199	0.001	0.001	0.000	0.000	0.000	0.000
222	A	240	LEU	0	0.015	-0.005	35.380	0.000	0.000	0.000	0.000	0.000	0.000
223	A	241	GLN	0	-0.014	-0.012	38.859	0.004	0.004	0.000	0.000	0.000	0.000
224	A	242	GLU	-1	-0.995	-0.989	39.696	-0.067	-0.067	0.000	0.000	0.000	0.000
225	A	243	ALA	0	-0.019	-0.003	37.603	0.000	0.000	0.000	0.000	0.000	0.000
226	A	244	GLY	0	0.018	0.012	39.596	0.000	0.000	0.000	0.000	0.000	0.000
227	A	245	PHE	0	-0.047	-0.008	37.191	0.002	0.002	0.000	0.000	0.000	0.000
228	A	246	THR	0	0.011	0.000	42.546	0.000	0.000	0.000	0.000	0.000	0.000
229	A	247	MET	0	-0.063	-0.003	39.684	0.000	0.000	0.000	0.000	0.000	0.000
230	A	248	GLN	0	-0.036	-0.017	44.127	0.003	0.003	0.000	0.000	0.000	0.000
231	A	249	LYS	1	0.943	0.975	43.858	0.034	0.034	0.000	0.000	0.000	0.000
232	A	250	ARG	1	0.875	0.913	41.568	0.043	0.043	0.000	0.000	0.000	0.000
233	A	251	LYS	1	0.893	0.966	43.802	0.031	0.031	0.000	0.000	0.000	0.000
234	A	252	GLY	0	0.086	0.054	41.301	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	253	PHE	0	0.092	0.047	39.266	0.002	0.002	0.000	0.000	0.000	0.000
236	A	254	GLY	0	0.031	0.020	41.308	0.000	0.000	0.000	0.000	0.000	0.000
237	A	255	ARG	1	0.934	0.928	43.065	0.026	0.026	0.000	0.000	0.000	0.000
238	A	256	LYS	1	0.852	0.927	35.350	0.050	0.050	0.000	0.000	0.000	0.000
239	A	257	ARG	1	0.973	0.957	41.994	0.035	0.035	0.000	0.000	0.000	0.000
240	A	258	GLU	-1	-0.967	-0.934	42.080	-0.044	-0.044	0.000	0.000	0.000	0.000
241	A	259	MET	0	-0.005	0.066	38.900	0.000	0.000	0.000	0.000	0.000	0.000
242	A	260	LEU	0	-0.024	-0.015	38.138	0.003	0.003	0.000	0.000	0.000	0.000
243	A	261	CYS	0	-0.042	-0.032	39.368	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	262	GLY	0	0.052	0.016	41.262	0.002	0.002	0.000	0.000	0.000	0.000
245	A	263	VAL	0	0.007	0.014	42.190	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	264	MET	0	0.004	0.028	40.762	0.000	0.000	0.000	0.000	0.000	0.000
247	A	265	GLU	-1	-0.893	-0.969	43.785	-0.044	-0.044	0.000	0.000	0.000	0.000
248	A	266	NME	0	-0.051	-0.006	47.438	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:19:ACE )