FMO DATABASE

FMODB ID: 8581Y

Calculation Name: 5F9Q-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5F9Q

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1972304.131697
FMO2-HF: Nuclear repulsion	1897811.663325
FMO2-HF: Total energy	-74492.468373
FMO2-MP2: Total energy	-74707.722359

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:16:ASN)

Summations of interaction energy for fragment #1(A:16: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.
-22.317	-12.131	3.562	-4.968	-8.781	-0.008

Interaction energy analysis for fragmet #1(A:16:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.012

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	18	ILE	0	-0.014	-0.006	3.749	-0.890	1.054	-0.037	-0.884	-1.023	0.003
4	A	19	GLU	-1	-0.915	-0.956	6.564	0.073	0.073	0.000	0.000	0.000	0.000
5	A	20	LEU	0	-0.028	-0.007	10.041	-0.011	-0.011	0.000	0.000	0.000	0.000
6	A	21	PHE	0	-0.009	-0.008	12.382	0.057	0.057	0.000	0.000	0.000	0.000
7	A	22	TYR	0	0.015	0.000	16.427	-0.046	-0.046	0.000	0.000	0.000	0.000
8	A	23	MET	0	-0.052	-0.023	17.622	0.040	0.040	0.000	0.000	0.000	0.000
9	A	24	PRO	0	0.036	0.023	22.116	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	25	SER	0	0.050	0.027	25.162	0.017	0.017	0.000	0.000	0.000	0.000
11	A	26	ASP	-1	-0.842	-0.934	27.057	0.023	0.023	0.000	0.000	0.000	0.000
12	A	27	GLU	-1	-0.903	-0.934	29.553	-0.053	-0.053	0.000	0.000	0.000	0.000
13	A	28	GLU	-1	-0.801	-0.886	25.716	-0.111	-0.111	0.000	0.000	0.000	0.000
14	A	29	LEU	0	0.005	-0.006	28.956	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	30	THR	0	-0.119	-0.073	31.146	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	31	ALA	0	-0.014	0.006	31.959	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	32	ASN	0	-0.018	-0.017	29.751	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	33	PRO	0	0.048	0.024	32.179	0.003	0.003	0.000	0.000	0.000	0.000
19	A	34	ASN	0	-0.085	-0.074	33.649	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	35	ALA	0	0.055	0.053	31.353	0.001	0.001	0.000	0.000	0.000	0.000
21	A	36	LEU	0	-0.027	0.007	29.020	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	37	GLN	0	-0.051	-0.014	25.601	0.002	0.002	0.000	0.000	0.000	0.000
23	A	38	GLU	-1	-0.882	-0.938	24.239	0.029	0.029	0.000	0.000	0.000	0.000
24	A	39	ALA	0	0.001	-0.036	19.991	-0.023	-0.023	0.000	0.000	0.000	0.000
25	A	40	SER	0	-0.086	-0.037	22.034	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	41	PHE	0	-0.015	0.000	16.579	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	42	THR	0	0.071	0.017	20.513	0.009	0.009	0.000	0.000	0.000	0.000
28	A	43	GLU	-1	-0.827	-0.927	20.726	-0.280	-0.280	0.000	0.000	0.000	0.000
29	A	44	GLU	-1	-0.949	-0.949	20.842	-0.363	-0.363	0.000	0.000	0.000	0.000
30	A	45	ASP	-1	-0.714	-0.810	18.555	-0.382	-0.382	0.000	0.000	0.000	0.000
31	A	46	ILE	0	-0.052	-0.026	16.194	-0.092	-0.092	0.000	0.000	0.000	0.000
32	A	47	ASN	0	-0.078	-0.057	16.065	-0.139	-0.139	0.000	0.000	0.000	0.000
33	A	48	GLY	0	0.029	0.018	17.551	-0.065	-0.065	0.000	0.000	0.000	0.000
34	A	49	LEU	0	0.006	-0.011	12.856	-0.099	-0.099	0.000	0.000	0.000	0.000
35	A	50	LYS	1	0.824	0.904	11.779	1.245	1.245	0.000	0.000	0.000	0.000
36	A	51	GLY	0	-0.028	-0.008	13.360	-0.141	-0.141	0.000	0.000	0.000	0.000
37	A	52	VAL	0	-0.040	-0.003	11.899	0.068	0.068	0.000	0.000	0.000	0.000
38	A	53	ASP	-1	-0.872	-0.929	11.885	-1.699	-1.699	0.000	0.000	0.000	0.000
39	A	54	GLY	0	0.031	0.018	8.629	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	55	VAL	0	-0.071	-0.031	6.842	-1.374	-1.374	0.000	0.000	0.000	0.000
41	A	56	LYS	1	0.914	0.964	5.806	3.226	3.226	0.000	0.000	0.000	0.000
42	A	57	GLN	0	-0.098	-0.072	7.803	0.708	0.708	0.000	0.000	0.000	0.000
43	A	58	VAL	0	0.050	0.045	8.804	-0.239	-0.239	0.000	0.000	0.000	0.000
44	A	59	VAL	0	-0.049	-0.025	8.899	0.205	0.205	0.000	0.000	0.000	0.000
45	A	60	ALA	0	0.034	0.024	11.816	0.063	0.063	0.000	0.000	0.000	0.000
46	A	61	SER	0	0.008	-0.021	15.289	0.046	0.046	0.000	0.000	0.000	0.000
47	A	62	ALA	0	0.010	0.023	17.900	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	63	VAL	0	0.004	0.014	18.566	0.006	0.006	0.000	0.000	0.000	0.000
49	A	64	LYS	1	0.919	0.954	21.732	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	65	SER	0	0.028	0.023	25.332	0.008	0.008	0.000	0.000	0.000	0.000
51	A	66	MET	0	-0.038	-0.010	27.505	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	67	THR	0	0.027	0.010	30.614	0.008	0.008	0.000	0.000	0.000	0.000
53	A	68	ALA	0	-0.057	-0.028	31.236	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	69	ARG	1	0.858	0.890	33.322	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	70	TYR	0	-0.013	-0.013	36.393	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	71	HIS	0	-0.012	-0.010	38.193	0.004	0.004	0.000	0.000	0.000	0.000
57	A	72	GLU	-1	-0.959	-0.987	41.959	0.040	0.040	0.000	0.000	0.000	0.000
58	A	73	GLU	-1	-0.941	-0.940	37.953	0.076	0.076	0.000	0.000	0.000	0.000
59	A	74	ASP	-1	-0.794	-0.879	36.839	0.051	0.051	0.000	0.000	0.000	0.000
60	A	75	THR	0	-0.061	-0.043	31.513	0.013	0.013	0.000	0.000	0.000	0.000
61	A	76	ASP	-1	-0.872	-0.905	30.848	0.089	0.089	0.000	0.000	0.000	0.000
62	A	77	ILE	0	-0.070	-0.057	27.413	0.015	0.015	0.000	0.000	0.000	0.000
63	A	78	THR	0	-0.001	-0.006	21.695	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	79	LEU	0	-0.032	-0.013	24.587	0.002	0.002	0.000	0.000	0.000	0.000
65	A	80	ASN	0	0.016	-0.009	19.557	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	81	GLY	0	0.018	0.002	21.675	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	82	ILE	0	-0.023	-0.014	17.269	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	83	ASN	0	0.059	0.014	14.268	0.058	0.058	0.000	0.000	0.000	0.000
69	A	84	SER	0	0.019	0.003	16.870	0.023	0.023	0.000	0.000	0.000	0.000
70	A	85	GLY	0	0.029	0.014	12.880	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	86	TYR	0	0.046	0.012	11.658	0.062	0.062	0.000	0.000	0.000	0.000
72	A	87	MET	0	-0.032	-0.029	12.619	0.162	0.162	0.000	0.000	0.000	0.000
73	A	88	ASP	-1	-0.886	-0.901	10.664	-1.044	-1.044	0.000	0.000	0.000	0.000
74	A	89	VAL	0	-0.018	-0.008	6.544	0.107	0.107	0.000	0.000	0.000	0.000
75	A	90	LYS	1	0.902	0.965	8.970	0.055	0.055	0.000	0.000	0.000	0.000
76	A	91	LYS	1	0.899	0.964	9.471	-0.726	-0.726	0.000	0.000	0.000	0.000
77	A	92	LEU	0	-0.009	-0.022	12.919	0.024	0.024	0.000	0.000	0.000	0.000
78	A	93	ASP	-1	-0.877	-0.941	16.210	0.170	0.170	0.000	0.000	0.000	0.000
79	A	94	VAL	0	-0.033	-0.016	19.046	0.015	0.015	0.000	0.000	0.000	0.000
80	A	95	GLN	0	-0.072	-0.039	22.532	0.016	0.016	0.000	0.000	0.000	0.000
81	A	96	ASP	-1	-0.877	-0.926	25.388	0.078	0.078	0.000	0.000	0.000	0.000
82	A	97	GLY	0	-0.002	-0.009	27.710	0.001	0.001	0.000	0.000	0.000	0.000
83	A	98	ARG	1	0.910	0.952	25.499	0.056	0.056	0.000	0.000	0.000	0.000
84	A	99	THR	0	0.055	0.019	19.492	0.017	0.017	0.000	0.000	0.000	0.000
85	A	100	PHE	0	-0.027	-0.016	20.804	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	101	THR	0	-0.026	-0.028	21.390	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	102	ASP	-1	-0.800	-0.921	19.604	-0.422	-0.422	0.000	0.000	0.000	0.000
88	A	103	ASN	0	-0.002	-0.010	22.217	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	104	ASP	-1	-0.857	-0.897	24.545	-0.122	-0.122	0.000	0.000	0.000	0.000
90	A	105	PHE	0	0.033	0.012	19.279	0.010	0.010	0.000	0.000	0.000	0.000
91	A	106	LEU	0	-0.016	0.010	23.534	0.006	0.006	0.000	0.000	0.000	0.000
92	A	107	SER	0	-0.042	-0.041	25.754	0.016	0.016	0.000	0.000	0.000	0.000
93	A	108	GLY	0	0.021	0.018	26.872	0.014	0.014	0.000	0.000	0.000	0.000
94	A	109	LYS	1	0.837	0.918	27.860	0.155	0.155	0.000	0.000	0.000	0.000
95	A	110	ARG	1	0.885	0.934	28.830	0.048	0.048	0.000	0.000	0.000	0.000
96	A	111	ALA	0	-0.004	0.003	27.731	0.009	0.009	0.000	0.000	0.000	0.000
97	A	112	GLY	0	0.043	-0.002	26.403	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	113	ILE	0	-0.046	-0.004	21.991	0.002	0.002	0.000	0.000	0.000	0.000
99	A	114	ILE	0	0.014	0.006	24.236	0.015	0.015	0.000	0.000	0.000	0.000
100	A	115	SER	0	0.032	-0.006	23.317	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	116	LYS	1	0.875	0.911	24.699	-0.222	-0.222	0.000	0.000	0.000	0.000
102	A	117	LYS	1	0.956	0.994	26.298	-0.238	-0.238	0.000	0.000	0.000	0.000
103	A	118	MET	0	-0.011	0.010	26.787	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	119	ALA	0	0.019	0.015	28.991	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	120	GLU	-1	-0.846	-0.914	30.106	0.163	0.163	0.000	0.000	0.000	0.000
106	A	121	LYS	1	0.880	0.937	31.747	-0.145	-0.145	0.000	0.000	0.000	0.000
107	A	122	LEU	0	0.021	0.020	32.461	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	123	PHE	0	0.013	-0.005	33.074	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	124	GLY	0	-0.005	0.010	35.712	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	125	LYS	1	0.939	0.957	35.186	-0.065	-0.065	0.000	0.000	0.000	0.000
111	A	126	THR	0	-0.068	-0.034	37.180	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	127	SER	0	0.041	0.022	34.962	0.004	0.004	0.000	0.000	0.000	0.000
113	A	128	PRO	0	0.070	0.040	31.441	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	129	LEU	0	-0.015	0.006	29.800	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	130	GLY	0	0.009	0.006	33.370	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	131	LYS	1	0.789	0.902	35.208	-0.030	-0.030	0.000	0.000	0.000	0.000
117	A	132	ILE	0	-0.018	-0.010	34.810	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	133	VAL	0	0.015	0.011	32.205	0.006	0.006	0.000	0.000	0.000	0.000
119	A	134	TRP	0	-0.003	-0.018	34.464	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	135	ALA	0	0.018	0.014	30.638	0.010	0.010	0.000	0.000	0.000	0.000
121	A	136	GLY	0	0.053	0.020	32.769	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	137	GLY	0	-0.009	-0.003	34.171	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	138	GLN	0	0.034	0.017	33.378	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	139	PRO	0	-0.045	0.006	34.479	0.007	0.007	0.000	0.000	0.000	0.000
125	A	140	VAL	0	0.007	-0.019	29.358	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	141	GLU	-1	-0.901	-0.940	32.384	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	142	VAL	0	-0.008	-0.003	29.247	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	143	ILE	0	-0.036	-0.023	25.588	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	144	GLY	0	0.030	0.010	25.927	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	145	VAL	0	-0.031	-0.009	26.489	0.005	0.005	0.000	0.000	0.000	0.000
131	A	146	LEU	0	-0.004	-0.015	20.003	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	147	LYS	1	0.882	0.951	18.860	-0.375	-0.375	0.000	0.000	0.000	0.000
133	A	148	GLU	-1	-0.895	-0.934	21.085	0.317	0.317	0.000	0.000	0.000	0.000
134	A	156	GLY	0	0.023	0.000	22.154	0.007	0.007	0.000	0.000	0.000	0.000
135	A	157	LEU	0	0.004	0.000	21.051	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	158	SER	0	0.011	0.031	24.103	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	159	GLU	-1	-0.794	-0.873	19.578	0.278	0.278	0.000	0.000	0.000	0.000
138	A	160	MET	0	-0.017	-0.004	24.312	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	161	TYR	0	-0.056	-0.046	17.587	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	162	VAL	0	0.030	-0.001	22.748	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	163	PRO	0	0.001	0.014	22.553	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	164	PHE	0	0.019	0.011	21.316	0.015	0.015	0.000	0.000	0.000	0.000
143	A	165	ASN	0	0.024	-0.009	23.298	0.020	0.020	0.000	0.000	0.000	0.000
144	A	166	MET	0	-0.035	0.013	26.132	0.010	0.010	0.000	0.000	0.000	0.000
145	A	167	LEU	0	-0.029	-0.022	24.380	0.015	0.015	0.000	0.000	0.000	0.000
146	A	168	LYS	1	0.869	0.934	26.609	0.208	0.208	0.000	0.000	0.000	0.000
147	A	169	THR	0	-0.028	-0.010	29.660	0.010	0.010	0.000	0.000	0.000	0.000
148	A	170	SER	0	-0.066	-0.026	31.481	0.010	0.010	0.000	0.000	0.000	0.000
149	A	171	PHE	0	-0.055	-0.050	29.575	0.010	0.010	0.000	0.000	0.000	0.000
150	A	172	GLY	0	0.040	0.045	31.929	0.005	0.005	0.000	0.000	0.000	0.000
151	A	173	THR	0	-0.100	-0.056	25.781	0.006	0.006	0.000	0.000	0.000	0.000
152	A	174	ASN	0	0.017	-0.026	27.239	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	175	ASP	-1	-0.791	-0.835	23.494	-0.171	-0.171	0.000	0.000	0.000	0.000
154	A	176	TYR	0	-0.074	-0.061	18.717	0.015	0.015	0.000	0.000	0.000	0.000
155	A	177	SER	0	0.025	-0.009	19.291	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	178	ASN	0	-0.037	-0.011	14.942	0.007	0.007	0.000	0.000	0.000	0.000
157	A	179	VAL	0	0.062	0.023	12.899	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	180	SER	0	-0.019	-0.007	8.401	0.152	0.152	0.000	0.000	0.000	0.000
159	A	181	VAL	0	0.021	0.025	7.429	0.006	0.006	0.000	0.000	0.000	0.000
160	A	182	GLN	0	0.011	0.002	3.295	-1.013	-0.592	0.024	-0.111	-0.334	0.000
161	A	183	THR	0	0.013	-0.008	2.700	-4.113	-1.510	0.513	-1.282	-1.834	-0.013
162	A	184	GLU	-1	-0.901	-0.949	3.187	-8.739	-7.302	0.104	-0.761	-0.780	-0.006
163	A	185	SER	0	-0.055	-0.040	2.746	-3.662	-2.475	0.689	-0.817	-1.059	-0.002
164	A	186	ALA	0	0.027	0.011	2.647	-1.358	0.758	1.422	-0.884	-2.654	0.011
165	A	187	ASP	-1	-0.939	-0.971	3.715	-0.270	-0.101	0.082	0.008	-0.259	0.002
166	A	188	GLN	0	0.027	0.025	5.808	-1.078	-1.078	0.000	0.000	0.000	0.000
167	A	189	ILE	0	-0.031	0.007	2.481	-0.238	0.071	0.765	-0.237	-0.838	-0.003
168	A	190	LYS	1	0.955	0.973	6.188	-0.751	-0.751	0.000	0.000	0.000	0.000
169	A	191	SER	0	0.040	0.019	9.672	0.057	0.057	0.000	0.000	0.000	0.000
170	A	192	THR	0	0.035	0.005	7.771	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	193	GLY	0	-0.004	-0.005	9.099	0.083	0.083	0.000	0.000	0.000	0.000
172	A	194	LYS	1	0.933	0.963	10.168	0.391	0.391	0.000	0.000	0.000	0.000
173	A	195	GLU	-1	-0.913	-0.962	13.227	-0.821	-0.821	0.000	0.000	0.000	0.000
174	A	196	ALA	0	0.028	0.008	11.800	0.066	0.066	0.000	0.000	0.000	0.000
175	A	197	ALA	0	0.013	0.001	13.809	0.088	0.088	0.000	0.000	0.000	0.000
176	A	198	ARG	1	0.755	0.850	15.791	0.357	0.357	0.000	0.000	0.000	0.000
177	A	199	LEU	0	0.033	0.029	16.561	0.037	0.037	0.000	0.000	0.000	0.000
178	A	200	LEU	0	-0.014	-0.001	15.843	0.041	0.041	0.000	0.000	0.000	0.000
179	A	201	ASN	0	0.000	-0.008	19.381	0.067	0.067	0.000	0.000	0.000	0.000
180	A	202	ASP	-1	-0.785	-0.860	21.751	-0.285	-0.285	0.000	0.000	0.000	0.000
181	A	203	ASN	0	-0.080	-0.044	20.618	0.016	0.016	0.000	0.000	0.000	0.000
182	A	204	HIS	1	0.777	0.864	22.330	0.247	0.247	0.000	0.000	0.000	0.000
183	A	205	GLY	0	-0.036	0.006	25.530	0.022	0.022	0.000	0.000	0.000	0.000
184	A	206	THR	0	-0.067	-0.041	23.423	0.016	0.016	0.000	0.000	0.000	0.000
185	A	207	LYS	1	0.739	0.849	24.932	0.044	0.044	0.000	0.000	0.000	0.000
186	A	208	GLU	-1	-0.954	-0.999	21.712	-0.109	-0.109	0.000	0.000	0.000	0.000
187	A	209	ALA	0	0.022	0.028	21.507	0.021	0.021	0.000	0.000	0.000	0.000
188	A	210	TYR	0	-0.042	-0.028	17.653	0.020	0.020	0.000	0.000	0.000	0.000
189	A	211	GLN	0	-0.038	-0.021	16.075	0.012	0.012	0.000	0.000	0.000	0.000
190	A	212	VAL	0	0.007	0.013	10.333	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	213	MET	0	0.018	0.009	9.883	0.050	0.050	0.000	0.000	0.000	0.000
192	A	214	ASN	0	-0.052	-0.026	11.914	0.099	0.099	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ASN)