FMO DATABASE

FMODB ID: 5395Z

Calculation Name: 4QSG-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QSG

Chain ID: A

ChEMBL ID:

UniProt ID: A8Y9T3

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	244
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2943849.567069
FMO2-HF: Nuclear repulsion	2845194.25205
FMO2-HF: Total energy	-98655.315019
FMO2-MP2: Total energy	-98943.76428

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:1:ACE )

Summations of interaction energy for fragment #1(A:1: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.
1.168	2.301	2.59	-1.955	-1.765	-0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.022

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	3	VAL	0	-0.007	0.011	3.861	0.495	1.393	-0.005	-0.419	-0.474	-0.001
4	A	4	GLY	0	0.014	0.004	4.469	-0.020	0.047	0.000	-0.010	-0.056	0.000
5	A	5	LEU	0	-0.050	-0.013	2.488	0.688	0.949	1.009	-0.581	-0.688	-0.004
6	A	6	TYR	0	-0.067	-0.056	5.291	-0.448	-0.477	0.000	-0.002	0.031	0.000
7	A	7	LEU	0	0.009	0.002	8.590	0.118	0.118	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.005	-0.014	10.290	-0.147	-0.147	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.039	0.001	14.079	-0.065	-0.065	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.053	0.000	15.082	0.045	0.045	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.046	0.015	16.651	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.030	-0.007	19.440	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.914	-0.966	21.078	0.144	0.144	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.049	-0.031	18.260	0.023	0.023	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.013	0.015	15.626	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	16	PRO	0	-0.040	-0.022	16.278	0.021	0.021	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.919	-0.959	14.775	0.279	0.279	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.006	-0.027	14.779	0.039	0.039	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.064	-0.028	16.965	-0.037	-0.037	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.017	0.043	15.424	0.038	0.038	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.000	0.001	14.294	-0.034	-0.034	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.022	-0.006	12.404	0.087	0.087	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.053	0.015	11.600	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.052	-0.049	10.614	-0.084	-0.084	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.806	-0.891	10.095	0.231	0.231	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.077	-0.041	10.982	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.850	-0.900	6.389	0.529	0.529	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.015	-0.007	7.532	-0.032	-0.032	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.059	-0.026	8.110	0.278	0.278	0.000	0.000	0.000	0.000
30	A	30	HIS	0	0.016	0.014	6.764	-0.176	-0.176	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.042	0.008	10.136	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.923	-0.955	9.470	0.477	0.477	0.000	0.000	0.000	0.000
33	A	33	MET	0	-0.051	-0.011	11.613	-0.044	-0.044	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.017	0.011	11.906	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.824	-0.935	16.047	0.107	0.107	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.081	-0.042	19.203	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.018	-0.006	18.097	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.058	0.024	15.341	0.026	0.026	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.011	-0.011	11.788	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.031	0.027	11.470	0.107	0.107	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.003	-0.024	4.765	-0.128	-0.119	0.000	-0.018	0.010	0.000
42	A	42	SER	0	0.095	0.061	6.699	-0.102	-0.102	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.006	0.009	2.421	0.258	0.187	1.583	-0.906	-0.606	-0.002
44	A	44	ALA	0	-0.032	-0.008	3.923	-0.867	-0.869	0.003	-0.019	0.018	0.000
45	A	45	HIS	0	-0.022	-0.040	5.837	-0.277	-0.277	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.855	0.936	8.452	-0.185	-0.185	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.856	-0.936	10.168	-0.121	-0.121	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.946	0.964	11.609	0.029	0.029	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.005	0.016	10.039	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.001	-0.006	15.463	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.051	0.028	18.829	0.013	0.013	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.029	-0.010	19.976	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	ARG	1	1.038	0.990	21.385	-0.053	-0.053	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.974	0.999	16.845	-0.113	-0.113	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.092	-0.076	14.287	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.018	0.009	17.786	0.024	0.024	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.019	0.014	20.339	0.009	0.009	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.057	-0.021	15.144	0.014	0.014	0.000	0.000	0.000	0.000
59	A	59	HIS	0	0.068	0.058	15.293	0.042	0.042	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.828	-0.925	17.087	0.181	0.181	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.992	0.999	19.151	-0.180	-0.180	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.034	0.008	13.949	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.001	-0.013	17.126	0.006	0.006	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.865	-0.945	19.192	0.135	0.135	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.066	-0.047	19.058	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.033	-0.015	16.856	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.035	-0.015	20.132	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.982	-0.979	23.502	0.116	0.116	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.058	-0.022	21.840	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.018	-0.006	23.892	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.022	-0.001	21.320	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.055	0.014	22.729	0.014	0.014	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.040	-0.011	24.750	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.017	-0.026	19.941	0.015	0.015	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.005	0.008	19.934	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.003	0.012	19.230	0.030	0.030	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.016	0.004	14.597	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.915	0.947	18.145	-0.125	-0.125	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.009	-0.013	16.460	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.023	-0.005	14.589	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.012	0.018	13.120	-0.033	-0.033	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.017	-0.009	8.050	0.084	0.084	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.022	0.003	7.622	-0.125	-0.125	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.935	0.965	7.104	0.230	0.230	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.045	0.015	5.958	-0.141	-0.141	0.000	0.000	0.000	0.000
86	A	86	TRP	0	0.097	0.028	6.663	0.011	0.011	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.954	-0.972	9.485	-0.112	-0.112	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.100	-0.052	11.404	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.023	-0.006	11.923	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.047	0.034	13.912	0.018	0.018	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.863	-0.940	15.826	0.093	0.093	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.072	-0.034	18.586	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.011	0.002	17.267	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.017	0.011	17.058	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.022	-0.035	20.465	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.077	-0.026	23.339	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.006	0.009	23.009	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.946	0.991	23.779	-0.085	-0.085	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.006	-0.014	24.822	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.061	0.020	26.989	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.014	0.019	21.013	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.917	0.958	25.187	-0.096	-0.096	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.937	-0.964	27.131	0.065	0.065	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.056	-0.018	24.808	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.035	-0.013	21.111	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.012	0.008	27.077	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.919	0.969	30.604	-0.085	-0.085	0.000	0.000	0.000	0.000
108	A	108	LEU	0	0.000	-0.002	25.997	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.006	0.010	28.796	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.001	0.003	29.624	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.056	-0.015	30.906	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.884	0.935	29.975	-0.085	-0.085	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.838	-0.912	29.245	0.095	0.095	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.018	0.021	30.993	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.027	-0.017	32.526	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.023	0.014	34.871	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.895	0.956	32.532	-0.071	-0.071	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.008	0.012	38.996	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.059	-0.017	37.962	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	TRP	0	0.032	0.008	43.967	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.825	-0.909	47.203	0.027	0.027	0.000	0.000	0.000	0.000
122	A	122	ASN	0	0.052	0.007	48.188	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.006	-0.007	50.137	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	TRP	0	0.010	0.013	53.117	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.749	-0.862	51.606	0.026	0.026	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.045	-0.026	52.090	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.054	-0.035	55.437	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.032	0.031	57.714	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.024	-0.010	57.079	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.055	-0.033	58.911	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.972	-0.981	61.436	0.016	0.016	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.005	0.008	61.787	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.066	-0.034	62.296	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.049	0.026	65.038	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.943	0.952	67.225	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.094	0.042	61.157	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.960	0.985	63.982	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	138	GLN	0	0.015	0.008	65.874	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.977	-0.985	66.331	0.014	0.014	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.946	0.974	61.616	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.928	-0.962	65.019	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.045	-0.018	67.656	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.043	-0.012	61.505	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.009	0.004	64.603	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.001	-0.010	68.629	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.915	0.951	69.755	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.107	-0.042	68.616	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.062	0.049	64.995	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	ASN	0	0.040	0.026	63.860	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	MET	0	0.032	-0.010	56.325	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.896	-0.949	59.134	0.014	0.014	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.898	-0.959	60.345	0.012	0.012	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.026	-0.008	59.090	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.003	-0.008	54.841	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	HIS	0	0.031	0.020	57.406	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.009	0.000	59.688	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.026	-0.017	56.813	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	GLN	0	0.007	-0.006	54.272	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.042	-0.017	56.473	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.073	-0.031	56.387	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.920	-0.955	50.706	0.027	0.027	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.044	0.027	53.969	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.029	-0.019	55.936	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.011	0.000	51.755	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.001	-0.002	49.882	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.955	0.964	52.147	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.886	0.942	53.916	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.960	0.993	47.081	-0.031	-0.031	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.014	-0.013	49.856	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.916	-0.942	51.374	0.027	0.027	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.062	-0.023	48.073	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.010	-0.020	45.657	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.011	-0.001	47.528	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.032	0.021	49.913	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.009	-0.006	43.773	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.839	0.927	45.409	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.917	-0.958	46.736	0.034	0.034	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.060	-0.024	47.841	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.002	-0.004	42.285	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.038	0.004	42.640	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	HIS	0	-0.062	-0.011	43.054	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.899	0.960	41.983	-0.048	-0.048	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.054	-0.017	38.621	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.035	-0.002	34.569	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.944	-0.988	35.055	0.066	0.066	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.023	-0.011	37.115	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.001	0.017	33.427	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.832	-0.913	37.173	0.046	0.046	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.037	-0.024	35.127	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.885	-0.945	37.466	0.041	0.041	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.057	-0.047	37.671	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.041	-0.043	31.990	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.075	-0.050	37.587	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.871	-0.941	40.223	0.030	0.030	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.912	-0.944	42.373	0.038	0.038	0.000	0.000	0.000	0.000
196	A	196	MET	0	-0.089	0.005	36.621	0.001	0.001	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.010	-0.010	42.413	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.090	-0.074	42.146	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.008	-0.018	34.640	0.004	0.004	0.000	0.000	0.000	0.000
200	A	200	ALA	0	0.036	0.043	37.757	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.022	0.006	33.126	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	TYR	0	0.000	-0.020	34.876	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.001	0.013	31.103	0.005	0.005	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.013	-0.003	34.464	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.083	0.037	34.220	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	TRP	0	0.011	-0.013	27.620	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.929	-0.978	33.549	0.074	0.074	0.000	0.000	0.000	0.000
208	A	208	GLN	0	0.013	0.006	36.507	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	GLU	-1	-0.852	-0.933	34.350	0.072	0.072	0.000	0.000	0.000	0.000
210	A	210	PRO	0	0.042	0.025	37.297	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.913	-0.965	39.691	0.053	0.053	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.022	-0.011	39.017	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.012	-0.012	38.520	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.019	-0.014	40.463	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	ASN	0	-0.062	-0.041	44.023	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.007	0.003	40.379	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.881	-0.938	43.605	0.043	0.043	0.000	0.000	0.000	0.000
218	A	218	ALA	0	-0.023	-0.005	45.009	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.039	-0.029	45.930	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.930	-0.988	44.636	0.041	0.041	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.006	0.029	47.094	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	GLN	0	-0.098	-0.051	50.278	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.079	-0.044	49.400	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.025	0.017	50.690	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.889	-0.957	49.582	0.033	0.033	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.774	0.900	50.170	-0.029	-0.029	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.030	-0.025	46.756	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.991	1.005	39.031	-0.044	-0.044	0.000	0.000	0.000	0.000
229	A	229	ILE	0	0.021	0.002	41.314	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.905	0.962	34.580	-0.059	-0.059	0.000	0.000	0.000	0.000
231	A	231	TYR	0	0.022	0.001	36.900	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.042	-0.022	29.420	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	ASN	0	0.006	-0.004	33.054	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.012	0.001	26.277	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	THR	0	0.056	0.036	26.153	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.001	0.004	22.384	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.003	0.019	23.790	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.090	-0.075	19.658	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.065	-0.017	25.719	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.015	0.006	28.944	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.027	-0.004	24.485	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.031	-0.035	24.774	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.024	-0.014	23.599	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	244	NME	0	-0.003	0.017	27.711	-0.007	-0.007	0.000	0.000	0.000	0.000

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