FMO DATABASE

FMODB ID: K91K3

Calculation Name: 4Q7K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Q7K

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYC3

Base Structure: X-ray

Registration Date: 2023-09-20

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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2073653.715888
FMO2-HF: Nuclear repulsion	1999502.529831
FMO2-HF: Total energy	-74151.186057
FMO2-MP2: Total energy	-74370.197874

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:353:ASN)

Summations of interaction energy for fragment #1(A:353: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.
-1.846	1.734	0.019	-1.647	-1.951	0.005

Interaction energy analysis for fragmet #1(A:353:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / 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	355	SER	0	0.029	0.018	2.920	-1.694	1.622	0.021	-1.582	-1.754	0.005
4	A	356	VAL	0	0.041	0.018	4.420	-0.861	-0.791	-0.001	-0.023	-0.046	0.000
5	A	357	LYS	1	0.955	0.986	7.029	-0.140	-0.140	0.000	0.000	0.000	0.000
6	A	358	PRO	0	0.034	0.011	8.784	0.001	0.001	0.000	0.000	0.000	0.000
7	A	359	GLY	0	-0.066	-0.046	12.175	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	360	SER	0	-0.054	-0.017	10.880	0.005	0.005	0.000	0.000	0.000	0.000
9	A	361	LEU	0	-0.006	-0.007	13.388	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	362	VAL	0	-0.009	-0.011	10.743	0.050	0.050	0.000	0.000	0.000	0.000
11	A	363	ALA	0	0.006	0.024	13.545	-0.056	-0.056	0.000	0.000	0.000	0.000
12	A	364	VAL	0	-0.036	-0.025	14.216	0.092	0.092	0.000	0.000	0.000	0.000
13	A	365	LEU	0	0.033	0.024	15.308	-0.047	-0.047	0.000	0.000	0.000	0.000
14	A	366	GLY	0	0.043	0.017	16.148	0.035	0.035	0.000	0.000	0.000	0.000
15	A	367	GLU	-1	-0.839	-0.930	18.540	0.128	0.128	0.000	0.000	0.000	0.000
16	A	368	THR	0	-0.040	-0.019	20.993	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	369	GLY	0	0.005	0.027	20.553	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	370	SER	0	0.026	0.006	20.947	0.018	0.018	0.000	0.000	0.000	0.000
19	A	371	GLY	0	0.067	0.036	19.413	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	372	LYS	1	0.837	0.901	20.353	-0.132	-0.132	0.000	0.000	0.000	0.000
21	A	373	SER	0	-0.086	-0.040	22.050	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	374	THR	0	-0.082	-0.042	16.800	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	375	LEU	0	-0.022	-0.008	14.933	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	376	MET	0	0.034	0.006	16.360	0.013	0.013	0.000	0.000	0.000	0.000
25	A	377	ASN	0	-0.019	-0.008	16.276	0.009	0.009	0.000	0.000	0.000	0.000
26	A	378	LEU	0	0.002	-0.007	10.511	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	379	ILE	0	0.050	0.043	12.412	0.012	0.012	0.000	0.000	0.000	0.000
28	A	380	PRO	0	-0.018	0.019	13.080	0.032	0.032	0.000	0.000	0.000	0.000
29	A	381	ARG	1	0.909	0.970	8.076	0.582	0.582	0.000	0.000	0.000	0.000
30	A	382	LEU	0	-0.091	-0.060	8.444	0.094	0.094	0.000	0.000	0.000	0.000
31	A	407	GLY	0	0.056	0.031	23.128	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	408	HIS	0	-0.043	-0.034	21.543	0.003	0.003	0.000	0.000	0.000	0.000
33	A	409	ILE	0	-0.004	-0.011	19.024	0.012	0.012	0.000	0.000	0.000	0.000
34	A	410	SER	0	-0.015	0.003	22.014	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	411	ALA	0	0.027	0.012	22.943	0.014	0.014	0.000	0.000	0.000	0.000
36	A	412	VAL	0	-0.010	-0.008	24.540	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	413	PRO	0	0.012	0.007	26.548	0.010	0.010	0.000	0.000	0.000	0.000
38	A	414	GLN	0	0.008	0.003	28.719	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	415	GLU	-1	-0.836	-0.911	30.046	0.072	0.072	0.000	0.000	0.000	0.000
40	A	416	THR	0	-0.068	-0.030	32.892	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	417	VAL	0	0.044	0.014	34.404	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	418	LEU	0	0.014	0.020	36.431	0.001	0.001	0.000	0.000	0.000	0.000
43	A	419	PHE	0	-0.014	-0.010	38.138	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	420	SER	0	-0.024	-0.027	42.048	0.001	0.001	0.000	0.000	0.000	0.000
45	A	421	GLY	0	0.024	0.013	44.767	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	422	THR	0	-0.015	-0.011	44.024	0.002	0.002	0.000	0.000	0.000	0.000
47	A	423	ILE	0	0.017	0.004	39.105	0.002	0.002	0.000	0.000	0.000	0.000
48	A	424	LYS	1	0.892	0.938	39.261	-0.038	-0.038	0.000	0.000	0.000	0.000
49	A	425	GLU	-1	-0.843	-0.902	38.987	0.038	0.038	0.000	0.000	0.000	0.000
50	A	426	ASN	0	-0.024	-0.025	37.906	0.002	0.002	0.000	0.000	0.000	0.000
51	A	427	LEU	0	-0.016	0.000	33.961	0.003	0.003	0.000	0.000	0.000	0.000
52	A	428	LYS	1	0.858	0.916	34.140	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	429	TRP	0	-0.015	0.017	34.964	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	430	GLY	0	-0.029	-0.037	33.164	0.004	0.004	0.000	0.000	0.000	0.000
55	A	431	ARG	1	0.672	0.792	30.231	-0.053	-0.053	0.000	0.000	0.000	0.000
56	A	432	GLU	-1	-0.867	-0.935	33.580	0.030	0.030	0.000	0.000	0.000	0.000
57	A	433	ASP	-1	-0.813	-0.869	33.475	0.044	0.044	0.000	0.000	0.000	0.000
58	A	434	ALA	0	-0.025	0.001	33.476	0.001	0.001	0.000	0.000	0.000	0.000
59	A	435	THR	0	0.028	0.015	35.035	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	436	ASP	-1	-0.770	-0.892	36.441	0.045	0.045	0.000	0.000	0.000	0.000
61	A	437	ASP	-1	-0.916	-0.959	35.811	0.058	0.058	0.000	0.000	0.000	0.000
62	A	438	GLU	-1	-0.723	-0.840	31.424	0.061	0.061	0.000	0.000	0.000	0.000
63	A	439	ILE	0	-0.049	-0.024	32.387	0.005	0.005	0.000	0.000	0.000	0.000
64	A	440	VAL	0	0.028	0.023	34.119	0.004	0.004	0.000	0.000	0.000	0.000
65	A	441	GLU	-1	-0.767	-0.861	30.483	0.081	0.081	0.000	0.000	0.000	0.000
66	A	442	ALA	0	-0.030	-0.008	29.408	0.007	0.007	0.000	0.000	0.000	0.000
67	A	443	ALA	0	0.015	-0.002	30.284	0.007	0.007	0.000	0.000	0.000	0.000
68	A	444	LYS	1	0.793	0.866	32.075	-0.073	-0.073	0.000	0.000	0.000	0.000
69	A	445	ILE	0	-0.030	0.000	25.565	0.006	0.006	0.000	0.000	0.000	0.000
70	A	446	ALA	0	-0.018	-0.007	28.271	0.009	0.009	0.000	0.000	0.000	0.000
71	A	447	GLN	0	-0.020	-0.006	29.784	0.000	0.000	0.000	0.000	0.000	0.000
72	A	448	ILE	0	-0.008	-0.007	32.395	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	449	HIS	0	0.084	0.065	34.984	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	450	ASP	-1	-0.889	-0.944	36.713	0.071	0.071	0.000	0.000	0.000	0.000
75	A	451	PHE	0	-0.012	-0.013	38.617	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	452	ILE	0	-0.005	0.006	37.200	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	453	ILE	0	-0.019	-0.012	40.538	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	454	SER	0	-0.092	-0.047	42.848	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	455	LEU	0	-0.029	-0.006	43.170	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	456	PRO	0	0.027	0.012	46.449	0.000	0.000	0.000	0.000	0.000	0.000
81	A	457	GLU	-1	-0.869	-0.940	48.094	0.038	0.038	0.000	0.000	0.000	0.000
82	A	458	GLY	0	0.026	0.030	44.520	0.000	0.000	0.000	0.000	0.000	0.000
83	A	459	TYR	0	-0.017	-0.049	37.275	0.002	0.002	0.000	0.000	0.000	0.000
84	A	460	ASP	-1	-0.915	-0.958	42.643	0.040	0.040	0.000	0.000	0.000	0.000
85	A	461	SER	0	-0.031	-0.022	44.789	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	462	ARG	1	0.952	0.978	45.068	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	463	VAL	0	-0.006	0.016	41.321	0.003	0.003	0.000	0.000	0.000	0.000
88	A	464	GLU	-1	-0.868	-0.954	44.478	0.038	0.038	0.000	0.000	0.000	0.000
89	A	465	ARG	1	0.944	0.968	44.213	-0.031	-0.031	0.000	0.000	0.000	0.000
90	A	466	GLY	0	-0.003	-0.010	41.273	0.000	0.000	0.000	0.000	0.000	0.000
91	A	467	GLY	0	0.003	0.001	40.882	0.003	0.003	0.000	0.000	0.000	0.000
92	A	468	ARG	1	0.896	0.946	41.964	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	469	ASN	0	-0.016	-0.007	44.243	0.002	0.002	0.000	0.000	0.000	0.000
94	A	470	PHE	0	0.010	0.014	40.420	0.001	0.001	0.000	0.000	0.000	0.000
95	A	471	SER	0	0.044	0.009	39.615	0.001	0.001	0.000	0.000	0.000	0.000
96	A	472	GLY	0	0.069	0.023	37.671	0.001	0.001	0.000	0.000	0.000	0.000
97	A	473	GLY	0	0.081	0.026	34.564	0.003	0.003	0.000	0.000	0.000	0.000
98	A	474	GLN	0	-0.040	-0.006	34.513	0.003	0.003	0.000	0.000	0.000	0.000
99	A	475	LYS	1	0.922	0.967	35.919	-0.067	-0.067	0.000	0.000	0.000	0.000
100	A	476	GLN	0	0.034	0.015	31.126	0.003	0.003	0.000	0.000	0.000	0.000
101	A	477	ARG	1	0.885	0.943	31.141	-0.089	-0.089	0.000	0.000	0.000	0.000
102	A	478	LEU	0	0.020	0.016	31.903	0.001	0.001	0.000	0.000	0.000	0.000
103	A	479	SER	0	-0.022	-0.016	31.229	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	480	ILE	0	-0.003	-0.003	26.344	0.001	0.001	0.000	0.000	0.000	0.000
105	A	481	ALA	0	0.015	0.009	28.267	0.001	0.001	0.000	0.000	0.000	0.000
106	A	482	ARG	1	0.809	0.884	30.397	-0.064	-0.064	0.000	0.000	0.000	0.000
107	A	483	ALA	0	-0.039	-0.017	26.040	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	484	LEU	0	-0.008	-0.012	24.188	0.001	0.001	0.000	0.000	0.000	0.000
109	A	485	VAL	0	0.045	0.033	27.001	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	486	LYS	1	0.881	0.950	27.481	-0.067	-0.067	0.000	0.000	0.000	0.000
111	A	487	LYS	1	0.775	0.892	25.306	-0.064	-0.064	0.000	0.000	0.000	0.000
112	A	488	PRO	0	-0.011	0.008	21.889	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	489	LYS	1	0.962	0.974	18.407	-0.083	-0.083	0.000	0.000	0.000	0.000
114	A	490	VAL	0	-0.010	-0.003	15.881	0.019	0.019	0.000	0.000	0.000	0.000
115	A	491	LEU	0	0.031	0.024	18.396	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	492	ILE	0	-0.013	-0.010	18.682	0.024	0.024	0.000	0.000	0.000	0.000
117	A	493	LEU	0	0.027	0.001	20.739	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	494	ASP	-1	-0.792	-0.904	22.423	0.157	0.157	0.000	0.000	0.000	0.000
119	A	495	ASP	-1	-0.846	-0.908	23.878	0.143	0.143	0.000	0.000	0.000	0.000
120	A	496	CYS	0	-0.041	-0.011	25.629	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	497	THR	0	-0.007	-0.032	26.109	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	498	SER	0	0.028	0.025	28.586	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	499	SER	0	-0.052	-0.016	30.594	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	500	VAL	0	-0.083	-0.043	30.319	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	501	ASP	-1	-0.785	-0.852	31.289	0.120	0.120	0.000	0.000	0.000	0.000
126	A	502	PRO	0	0.082	0.011	29.059	0.003	0.003	0.000	0.000	0.000	0.000
127	A	503	ILE	0	-0.009	0.007	28.861	0.009	0.009	0.000	0.000	0.000	0.000
128	A	504	THR	0	-0.032	-0.058	29.949	0.001	0.001	0.000	0.000	0.000	0.000
129	A	505	GLU	-1	-0.781	-0.839	25.457	0.193	0.193	0.000	0.000	0.000	0.000
130	A	506	LYS	1	0.872	0.917	23.754	-0.182	-0.182	0.000	0.000	0.000	0.000
131	A	507	ARG	1	0.857	0.921	25.339	-0.106	-0.106	0.000	0.000	0.000	0.000
132	A	508	ILE	0	0.007	0.015	25.160	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	509	LEU	0	-0.010	-0.008	20.882	0.002	0.002	0.000	0.000	0.000	0.000
134	A	510	ASP	-1	-0.819	-0.910	21.687	0.197	0.197	0.000	0.000	0.000	0.000
135	A	511	GLY	0	0.010	0.011	23.133	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	512	LEU	0	-0.028	-0.013	20.799	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	513	LYS	1	0.862	0.943	17.536	-0.244	-0.244	0.000	0.000	0.000	0.000
138	A	514	ARG	1	0.868	0.948	19.799	-0.116	-0.116	0.000	0.000	0.000	0.000
139	A	515	TYR	0	0.008	-0.012	22.596	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	516	THR	0	0.005	0.017	21.421	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	517	LYS	1	0.982	1.010	15.210	-0.132	-0.132	0.000	0.000	0.000	0.000
142	A	518	GLY	0	-0.058	-0.034	18.068	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	519	CYS	0	-0.030	-0.022	18.344	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	520	THR	0	-0.016	0.010	12.216	0.005	0.005	0.000	0.000	0.000	0.000
145	A	521	THR	0	0.027	0.011	15.334	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	522	PHE	0	0.017	0.003	11.929	0.030	0.030	0.000	0.000	0.000	0.000
147	A	523	ILE	0	0.007	0.003	16.776	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	524	ILE	0	-0.009	0.003	18.838	0.039	0.039	0.000	0.000	0.000	0.000
149	A	525	THR	0	-0.010	-0.019	19.335	-0.031	-0.031	0.000	0.000	0.000	0.000
150	A	526	GLN	0	0.034	-0.008	20.539	0.034	0.034	0.000	0.000	0.000	0.000
151	A	527	LYS	1	0.854	0.936	22.830	-0.190	-0.190	0.000	0.000	0.000	0.000
152	A	528	ILE	0	0.049	0.015	18.676	0.024	0.024	0.000	0.000	0.000	0.000
153	A	529	PRO	0	0.001	-0.006	20.507	0.021	0.021	0.000	0.000	0.000	0.000
154	A	530	THR	0	-0.015	-0.024	21.192	0.002	0.002	0.000	0.000	0.000	0.000
155	A	531	ALA	0	0.001	-0.009	16.960	0.010	0.010	0.000	0.000	0.000	0.000
156	A	532	LEU	0	-0.034	-0.017	16.735	0.047	0.047	0.000	0.000	0.000	0.000
157	A	533	LEU	0	-0.041	-0.010	18.089	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	534	ALA	0	-0.056	-0.019	14.903	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	535	ASP	-1	-0.847	-0.920	11.680	0.325	0.325	0.000	0.000	0.000	0.000
160	A	536	LYS	1	0.786	0.888	5.515	-1.332	-1.332	0.000	0.000	0.000	0.000
161	A	537	ILE	0	0.011	0.011	10.472	-0.128	-0.128	0.000	0.000	0.000	0.000
162	A	538	LEU	0	-0.025	-0.010	9.432	0.305	0.305	0.000	0.000	0.000	0.000
163	A	539	VAL	0	0.019	0.011	10.906	-0.152	-0.152	0.000	0.000	0.000	0.000
164	A	540	LEU	0	-0.048	-0.029	12.204	0.010	0.010	0.000	0.000	0.000	0.000
165	A	541	HIS	0	0.021	-0.009	14.605	0.031	0.031	0.000	0.000	0.000	0.000
166	A	542	GLU	-1	-0.882	-0.930	16.088	0.054	0.054	0.000	0.000	0.000	0.000
167	A	543	GLY	0	0.047	0.036	16.942	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	544	LYS	1	0.868	0.915	12.520	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	545	VAL	0	-0.011	-0.015	8.106	0.036	0.036	0.000	0.000	0.000	0.000
170	A	546	ALA	0	0.032	0.012	9.835	-0.094	-0.094	0.000	0.000	0.000	0.000
171	A	547	GLY	0	0.038	0.023	8.111	0.039	0.039	0.000	0.000	0.000	0.000
172	A	548	PHE	0	-0.030	-0.034	4.534	-0.665	-0.471	-0.001	-0.042	-0.151	0.000
173	A	549	GLY	0	0.011	0.019	5.917	1.314	1.314	0.000	0.000	0.000	0.000
174	A	550	THR	0	-0.023	-0.037	7.588	-0.520	-0.520	0.000	0.000	0.000	0.000
175	A	551	HIS	0	0.115	0.073	10.556	0.165	0.165	0.000	0.000	0.000	0.000
176	A	552	LYS	1	0.882	0.926	13.037	-0.566	-0.566	0.000	0.000	0.000	0.000
177	A	553	GLU	-1	-0.748	-0.862	6.933	2.095	2.095	0.000	0.000	0.000	0.000
178	A	554	LEU	0	0.011	0.013	9.398	0.067	0.067	0.000	0.000	0.000	0.000
179	A	555	LEU	0	-0.017	-0.008	11.034	-0.142	-0.142	0.000	0.000	0.000	0.000
180	A	556	GLU	-1	-0.883	-0.921	11.407	0.692	0.692	0.000	0.000	0.000	0.000
181	A	557	HIS	0	-0.071	-0.026	6.502	-0.512	-0.512	0.000	0.000	0.000	0.000
182	A	558	CYS	0	-0.037	0.000	10.583	-0.101	-0.101	0.000	0.000	0.000	0.000
183	A	559	LYS	1	0.823	0.891	12.360	-0.258	-0.258	0.000	0.000	0.000	0.000
184	A	560	PRO	0	0.063	0.017	14.231	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	561	TYR	0	0.023	-0.020	13.850	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	562	ARG	1	0.878	0.930	14.166	-0.545	-0.545	0.000	0.000	0.000	0.000
187	A	563	GLU	-1	-0.765	-0.858	17.962	0.188	0.188	0.000	0.000	0.000	0.000
188	A	564	ILE	0	-0.010	0.005	17.515	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	565	TYR	0	-0.011	-0.008	18.725	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	566	GLU	-1	-0.916	-0.962	20.728	0.197	0.197	0.000	0.000	0.000	0.000
191	A	567	SER	0	-0.099	-0.052	23.471	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	568	GLN	0	-0.029	-0.023	23.247	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	569	PHE	0	-0.047	-0.014	23.374	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	570	GLY	0	0.001	0.010	25.755	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:353:ASN)