FMO DATABASE

FMODB ID: 396LL

Calculation Name: 5H5P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H5P

Chain ID: A

ChEMBL ID:

UniProt ID: Q3UR85

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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1981683.968286
FMO2-HF: Nuclear repulsion	1907807.688752
FMO2-HF: Total energy	-73876.279535
FMO2-MP2: Total energy	-74092.352987

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:349:GLU)

Summations of interaction energy for fragment #1(A:349:GLU)

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.
-166.291	-161.599	11.2	-7.353	-8.537	0.073

Interaction energy analysis for fragmet #1(A:349:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.911 / q_NPA : -0.961

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	351	ILE	0	-0.022	-0.001	3.148	5.641	8.268	0.101	-1.185	-1.542	-0.003
4	A	352	LYS	1	0.806	0.897	1.765	-110.482	-111.877	9.992	-4.800	-3.797	0.072
5	A	353	TRP	0	-0.015	-0.026	7.166	-2.681	-2.681	0.000	0.000	0.000	0.000
6	A	354	GLN	0	0.011	0.016	10.932	1.196	1.196	0.000	0.000	0.000	0.000
7	A	355	PRO	0	0.039	0.009	13.879	-0.687	-0.687	0.000	0.000	0.000	0.000
8	A	356	HIS	0	0.009	0.012	17.698	0.625	0.625	0.000	0.000	0.000	0.000
9	A	357	GLN	0	0.002	-0.020	19.389	-0.486	-0.486	0.000	0.000	0.000	0.000
10	A	358	GLN	0	0.088	0.044	21.646	-0.141	-0.141	0.000	0.000	0.000	0.000
11	A	359	ASN	0	-0.009	-0.004	23.766	-0.190	-0.190	0.000	0.000	0.000	0.000
12	A	360	LYS	1	0.886	0.930	26.366	-11.076	-11.076	0.000	0.000	0.000	0.000
13	A	361	TRP	0	-0.062	-0.013	20.479	-0.062	-0.062	0.000	0.000	0.000	0.000
14	A	362	ALA	0	0.012	0.021	27.791	-0.250	-0.250	0.000	0.000	0.000	0.000
15	A	363	THR	0	-0.018	-0.032	29.495	0.295	0.295	0.000	0.000	0.000	0.000
16	A	364	LEU	0	0.028	0.003	30.120	-0.189	-0.189	0.000	0.000	0.000	0.000
17	A	365	TYR	0	-0.056	-0.057	33.274	-0.110	-0.110	0.000	0.000	0.000	0.000
18	A	366	ASP	-1	-0.710	-0.859	36.636	7.968	7.968	0.000	0.000	0.000	0.000
19	A	367	ALA	0	-0.002	-0.017	38.303	-0.151	-0.151	0.000	0.000	0.000	0.000
20	A	368	ASN	0	-0.110	-0.063	41.374	-0.366	-0.366	0.000	0.000	0.000	0.000
21	A	369	TYR	0	-0.012	-0.008	41.236	-0.072	-0.072	0.000	0.000	0.000	0.000
22	A	370	LYS	1	0.924	0.977	38.791	-7.576	-7.576	0.000	0.000	0.000	0.000
23	A	371	GLU	-1	-0.819	-0.872	33.374	9.476	9.476	0.000	0.000	0.000	0.000
24	A	372	LEU	0	-0.022	-0.011	31.606	-0.041	-0.041	0.000	0.000	0.000	0.000
25	A	373	PRO	0	-0.007	0.003	29.670	0.177	0.177	0.000	0.000	0.000	0.000
26	A	374	MET	0	-0.026	-0.005	24.070	-0.081	-0.081	0.000	0.000	0.000	0.000
27	A	375	LEU	0	-0.009	0.009	23.613	0.234	0.234	0.000	0.000	0.000	0.000
28	A	376	THR	0	0.015	0.002	21.259	0.493	0.493	0.000	0.000	0.000	0.000
29	A	377	TYR	0	0.007	-0.019	18.582	-0.293	-0.293	0.000	0.000	0.000	0.000
30	A	378	ARG	1	0.837	0.912	11.668	-20.222	-20.222	0.000	0.000	0.000	0.000
31	A	379	VAL	0	0.016	0.006	13.443	-0.892	-0.892	0.000	0.000	0.000	0.000
32	A	380	ASP	-1	-0.831	-0.902	10.117	26.014	26.014	0.000	0.000	0.000	0.000
33	A	381	ALA	0	-0.010	-0.002	9.820	-1.862	-1.862	0.000	0.000	0.000	0.000
34	A	382	ASP	-1	-0.778	-0.870	9.099	21.077	21.077	0.000	0.000	0.000	0.000
35	A	383	LYS	1	0.859	0.927	8.311	-15.411	-15.411	0.000	0.000	0.000	0.000
36	A	384	GLY	0	0.039	-0.013	9.766	-0.656	-0.656	0.000	0.000	0.000	0.000
37	A	385	PHE	0	-0.056	-0.019	7.745	-0.835	-0.835	0.000	0.000	0.000	0.000
38	A	386	ASN	0	0.023	0.007	5.415	-0.262	-0.262	0.000	0.000	0.000	0.000
39	A	387	PHE	0	0.046	0.034	2.834	-1.460	0.062	0.324	-0.430	-1.416	0.000
40	A	388	SER	0	-0.055	-0.038	4.677	-2.654	-2.566	-0.001	-0.007	-0.080	0.000
41	A	389	VAL	0	0.079	0.016	6.009	0.356	0.356	0.000	0.000	0.000	0.000
42	A	390	GLY	0	-0.019	-0.001	7.826	-1.289	-1.289	0.000	0.000	0.000	0.000
43	A	391	ASP	-1	-0.820	-0.874	10.624	21.276	21.276	0.000	0.000	0.000	0.000
44	A	392	ASP	-1	-0.895	-0.930	7.543	37.233	37.233	0.000	0.000	0.000	0.000
45	A	393	ALA	0	0.022	0.011	7.324	-0.742	-0.742	0.000	0.000	0.000	0.000
46	A	394	PHE	0	0.044	0.032	2.303	-4.384	-2.677	0.785	-0.930	-1.562	0.004
47	A	395	VAL	0	-0.036	-0.019	7.554	-4.205	-4.205	0.000	0.000	0.000	0.000
48	A	396	CYS	0	-0.006	0.019	9.693	0.119	0.119	0.000	0.000	0.000	0.000
49	A	397	GLN	0	0.005	-0.005	12.374	-0.150	-0.150	0.000	0.000	0.000	0.000
50	A	398	LYS	1	0.913	0.958	15.763	-13.385	-13.385	0.000	0.000	0.000	0.000
51	A	399	LYS	1	0.910	0.946	18.695	-13.189	-13.189	0.000	0.000	0.000	0.000
52	A	400	ASN	0	-0.028	-0.019	14.939	-0.702	-0.702	0.000	0.000	0.000	0.000
53	A	401	HIS	0	-0.044	-0.017	16.783	-0.143	-0.143	0.000	0.000	0.000	0.000
54	A	402	PHE	0	0.022	0.022	13.038	0.894	0.894	0.000	0.000	0.000	0.000
55	A	403	GLN	0	-0.086	-0.056	13.405	-2.139	-2.139	0.000	0.000	0.000	0.000
56	A	404	VAL	0	0.010	0.003	13.551	1.330	1.330	0.000	0.000	0.000	0.000
57	A	405	THR	0	-0.029	-0.009	14.826	-1.723	-1.723	0.000	0.000	0.000	0.000
58	A	406	VAL	0	0.002	0.000	15.679	0.980	0.980	0.000	0.000	0.000	0.000
59	A	407	TYR	0	-0.011	-0.010	15.163	-0.966	-0.966	0.000	0.000	0.000	0.000
60	A	408	ILE	0	0.021	-0.004	19.719	0.420	0.420	0.000	0.000	0.000	0.000
61	A	409	GLY	0	0.023	0.019	22.720	-0.414	-0.414	0.000	0.000	0.000	0.000
62	A	410	MET	0	-0.030	-0.006	24.768	0.049	0.049	0.000	0.000	0.000	0.000
63	A	411	LEU	0	-0.022	-0.005	26.501	-0.227	-0.227	0.000	0.000	0.000	0.000
64	A	412	GLY	0	0.110	0.057	30.109	-0.179	-0.179	0.000	0.000	0.000	0.000
65	A	413	GLU	-1	-0.979	-1.004	33.138	8.250	8.250	0.000	0.000	0.000	0.000
66	A	414	PRO	0	-0.052	-0.017	32.210	-0.180	-0.180	0.000	0.000	0.000	0.000
67	A	415	LYS	1	0.920	0.956	35.034	-7.438	-7.438	0.000	0.000	0.000	0.000
68	A	416	TYR	0	-0.001	-0.006	37.331	-0.202	-0.202	0.000	0.000	0.000	0.000
69	A	417	VAL	0	0.043	0.031	33.102	0.290	0.290	0.000	0.000	0.000	0.000
70	A	418	LYS	1	0.894	0.956	34.898	-8.902	-8.902	0.000	0.000	0.000	0.000
71	A	419	THR	0	-0.043	-0.043	35.098	0.246	0.246	0.000	0.000	0.000	0.000
72	A	420	PRO	0	-0.010	-0.019	36.143	-0.109	-0.109	0.000	0.000	0.000	0.000
73	A	421	GLU	-1	-0.897	-0.931	39.094	6.999	6.999	0.000	0.000	0.000	0.000
74	A	422	GLY	0	0.041	0.037	40.326	-0.189	-0.189	0.000	0.000	0.000	0.000
75	A	423	LEU	0	-0.045	-0.014	38.817	0.200	0.200	0.000	0.000	0.000	0.000
76	A	424	LYS	1	0.841	0.929	39.084	-7.603	-7.603	0.000	0.000	0.000	0.000
77	A	425	PRO	0	-0.010	-0.007	38.853	0.209	0.209	0.000	0.000	0.000	0.000
78	A	426	LEU	0	-0.018	-0.014	33.299	0.106	0.106	0.000	0.000	0.000	0.000
79	A	427	ASP	-1	-0.870	-0.931	36.717	7.908	7.908	0.000	0.000	0.000	0.000
80	A	428	CYS	0	-0.088	-0.045	33.633	0.034	0.034	0.000	0.000	0.000	0.000
81	A	429	PHE	0	0.040	0.013	28.670	0.159	0.159	0.000	0.000	0.000	0.000
82	A	430	TYR	0	0.021	0.002	28.261	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	431	LEU	0	-0.005	0.009	20.658	0.349	0.349	0.000	0.000	0.000	0.000
84	A	432	LYS	1	0.949	0.972	23.436	-12.254	-12.254	0.000	0.000	0.000	0.000
85	A	433	LEU	0	-0.024	-0.021	18.396	0.603	0.603	0.000	0.000	0.000	0.000
86	A	434	HIS	0	0.021	0.012	19.923	-0.833	-0.833	0.000	0.000	0.000	0.000
87	A	435	GLY	0	0.037	0.026	18.087	0.856	0.856	0.000	0.000	0.000	0.000
88	A	436	VAL	0	-0.011	0.001	18.303	-1.021	-1.021	0.000	0.000	0.000	0.000
89	A	437	LYS	1	0.922	0.962	18.383	-11.783	-11.783	0.000	0.000	0.000	0.000
90	A	438	LEU	0	-0.002	0.002	14.154	-0.215	-0.215	0.000	0.000	0.000	0.000
91	A	439	GLU	-1	-0.880	-0.956	18.000	14.999	14.999	0.000	0.000	0.000	0.000
92	A	440	ALA	0	-0.046	-0.031	21.092	-0.833	-0.833	0.000	0.000	0.000	0.000
93	A	441	LEU	0	0.060	0.027	18.400	-0.105	-0.105	0.000	0.000	0.000	0.000
94	A	442	ASN	0	-0.037	-0.011	22.244	0.257	0.257	0.000	0.000	0.000	0.000
95	A	443	GLN	0	0.023	0.017	24.267	-0.398	-0.398	0.000	0.000	0.000	0.000
96	A	444	SER	0	-0.006	-0.009	23.146	0.490	0.490	0.000	0.000	0.000	0.000
97	A	445	ILE	0	-0.047	-0.012	20.527	-0.284	-0.284	0.000	0.000	0.000	0.000
98	A	446	ASN	0	0.024	0.006	22.153	0.181	0.181	0.000	0.000	0.000	0.000
99	A	447	ILE	0	0.006	0.013	18.507	0.491	0.491	0.000	0.000	0.000	0.000
100	A	448	GLU	-1	-0.899	-0.965	22.082	11.428	11.428	0.000	0.000	0.000	0.000
101	A	449	GLN	0	0.026	0.018	22.202	0.178	0.178	0.000	0.000	0.000	0.000
102	A	450	SER	0	-0.040	-0.019	23.072	-0.358	-0.358	0.000	0.000	0.000	0.000
103	A	451	GLN	0	0.000	-0.004	24.819	0.378	0.378	0.000	0.000	0.000	0.000
104	A	452	SER	0	-0.008	-0.015	26.910	0.228	0.228	0.000	0.000	0.000	0.000
105	A	453	ASP	-1	-0.799	-0.876	28.246	9.453	9.453	0.000	0.000	0.000	0.000
106	A	454	ARG	1	0.893	0.940	25.227	-10.537	-10.537	0.000	0.000	0.000	0.000
107	A	455	SER	0	-0.025	-0.010	27.855	0.129	0.129	0.000	0.000	0.000	0.000
108	A	456	LYS	1	0.880	0.927	22.633	-11.977	-11.977	0.000	0.000	0.000	0.000
109	A	457	ARG	1	0.948	0.996	27.353	-9.625	-9.625	0.000	0.000	0.000	0.000
110	A	458	PRO	0	0.049	0.027	26.902	0.469	0.469	0.000	0.000	0.000	0.000
111	A	459	PHE	0	-0.013	-0.026	23.214	-0.239	-0.239	0.000	0.000	0.000	0.000
112	A	460	ASN	0	-0.011	-0.004	25.896	0.086	0.086	0.000	0.000	0.000	0.000
113	A	461	PRO	0	0.003	-0.013	26.491	0.253	0.253	0.000	0.000	0.000	0.000
114	A	462	VAL	0	0.006	0.021	25.150	-0.357	-0.357	0.000	0.000	0.000	0.000
115	A	463	THR	0	0.021	0.006	27.749	0.197	0.197	0.000	0.000	0.000	0.000
116	A	464	VAL	0	-0.062	-0.025	25.356	0.172	0.172	0.000	0.000	0.000	0.000
117	A	465	ASN	0	0.021	0.002	28.804	-0.249	-0.249	0.000	0.000	0.000	0.000
118	A	466	LEU	0	-0.036	-0.023	26.128	0.371	0.371	0.000	0.000	0.000	0.000
119	A	467	PRO	0	0.008	0.016	29.601	-0.206	-0.206	0.000	0.000	0.000	0.000
120	A	468	PRO	0	0.062	0.021	30.642	0.336	0.336	0.000	0.000	0.000	0.000
121	A	469	GLU	-1	-0.915	-0.963	30.747	9.406	9.406	0.000	0.000	0.000	0.000
122	A	470	GLN	0	-0.036	-0.003	28.296	0.246	0.246	0.000	0.000	0.000	0.000
123	A	471	VAL	0	-0.016	-0.018	21.464	0.285	0.285	0.000	0.000	0.000	0.000
124	A	472	THR	0	0.002	0.008	24.727	-0.313	-0.313	0.000	0.000	0.000	0.000
125	A	473	LYS	1	0.911	0.964	17.655	-14.546	-14.546	0.000	0.000	0.000	0.000
126	A	474	VAL	0	0.017	0.006	20.999	-0.513	-0.513	0.000	0.000	0.000	0.000
127	A	475	THR	0	-0.026	-0.020	17.744	0.650	0.650	0.000	0.000	0.000	0.000
128	A	476	VAL	0	0.009	0.013	18.934	-0.748	-0.748	0.000	0.000	0.000	0.000
129	A	477	GLY	0	0.050	0.020	18.090	0.927	0.927	0.000	0.000	0.000	0.000
130	A	478	ARG	1	0.851	0.909	18.584	-12.155	-12.155	0.000	0.000	0.000	0.000
131	A	479	LEU	0	0.038	0.039	17.687	-0.719	-0.719	0.000	0.000	0.000	0.000
132	A	480	HIS	0	0.018	0.007	18.182	0.053	0.053	0.000	0.000	0.000	0.000
133	A	481	PHE	0	0.083	0.045	14.565	-0.489	-0.489	0.000	0.000	0.000	0.000
134	A	482	SER	0	0.000	-0.015	20.035	-0.122	-0.122	0.000	0.000	0.000	0.000
135	A	483	GLU	-1	-0.881	-0.933	21.744	11.876	11.876	0.000	0.000	0.000	0.000
136	A	484	THR	0	-0.037	-0.019	19.681	0.494	0.494	0.000	0.000	0.000	0.000
137	A	485	THR	0	-0.041	-0.010	16.341	-0.144	-0.144	0.000	0.000	0.000	0.000
138	A	486	ALA	0	0.016	0.002	19.621	-0.268	-0.268	0.000	0.000	0.000	0.000
139	A	487	ASN	0	-0.035	-0.035	20.373	0.209	0.209	0.000	0.000	0.000	0.000
140	A	488	ASN	0	0.060	0.048	18.005	1.091	1.091	0.000	0.000	0.000	0.000
141	A	489	MET	0	-0.035	-0.003	19.046	0.245	0.245	0.000	0.000	0.000	0.000
142	A	490	ARG	1	0.929	0.957	15.256	-19.006	-19.006	0.000	0.000	0.000	0.000
143	A	491	LYS	1	0.946	0.970	21.315	-12.915	-12.915	0.000	0.000	0.000	0.000
144	A	492	LYS	1	1.002	0.994	23.143	-11.097	-11.097	0.000	0.000	0.000	0.000
145	A	493	GLY	0	0.016	0.018	22.222	0.070	0.070	0.000	0.000	0.000	0.000
146	A	494	LYS	1	0.994	0.997	19.011	-14.584	-14.584	0.000	0.000	0.000	0.000
147	A	495	PRO	0	0.025	0.002	15.228	-0.801	-0.801	0.000	0.000	0.000	0.000
148	A	496	ASN	0	-0.003	-0.005	18.016	-0.736	-0.736	0.000	0.000	0.000	0.000
149	A	497	PRO	0	0.021	0.018	19.096	0.751	0.751	0.000	0.000	0.000	0.000
150	A	498	ASP	-1	-0.792	-0.882	20.676	13.455	13.455	0.000	0.000	0.000	0.000
151	A	499	GLN	0	-0.090	-0.061	15.264	-0.211	-0.211	0.000	0.000	0.000	0.000
152	A	500	ARG	1	0.813	0.919	18.009	-14.363	-14.363	0.000	0.000	0.000	0.000
153	A	501	TYR	0	0.041	-0.005	12.039	0.457	0.457	0.000	0.000	0.000	0.000
154	A	502	PHE	0	-0.009	-0.002	15.004	-1.325	-1.325	0.000	0.000	0.000	0.000
155	A	503	MET	0	0.008	0.010	12.844	1.500	1.500	0.000	0.000	0.000	0.000
156	A	504	LEU	0	-0.001	0.000	13.467	-1.655	-1.655	0.000	0.000	0.000	0.000
157	A	505	VAL	0	0.025	0.009	15.209	0.560	0.560	0.000	0.000	0.000	0.000
158	A	506	VAL	0	0.003	0.001	15.891	-0.655	-0.655	0.000	0.000	0.000	0.000
159	A	507	ALA	0	-0.021	-0.011	18.456	0.257	0.257	0.000	0.000	0.000	0.000
160	A	508	LEU	0	0.047	0.031	21.668	-0.262	-0.262	0.000	0.000	0.000	0.000
161	A	509	GLN	0	-0.075	-0.060	24.193	-0.142	-0.142	0.000	0.000	0.000	0.000
162	A	510	ALA	0	0.068	0.044	27.730	-0.074	-0.074	0.000	0.000	0.000	0.000
163	A	511	HIS	0	-0.069	-0.042	31.231	-0.201	-0.201	0.000	0.000	0.000	0.000
164	A	512	ALA	0	0.099	0.040	34.242	-0.081	-0.081	0.000	0.000	0.000	0.000
165	A	513	GLN	0	0.045	0.016	37.374	-0.169	-0.169	0.000	0.000	0.000	0.000
166	A	514	ASN	0	-0.032	-0.012	39.054	0.001	0.001	0.000	0.000	0.000	0.000
167	A	515	GLN	0	0.011	0.034	35.355	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	516	ASN	0	-0.024	-0.005	31.096	0.047	0.047	0.000	0.000	0.000	0.000
169	A	517	TYR	0	0.024	-0.002	31.129	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	518	THR	0	-0.012	-0.007	24.531	0.024	0.024	0.000	0.000	0.000	0.000
171	A	519	LEU	0	0.025	0.024	26.379	-0.172	-0.172	0.000	0.000	0.000	0.000
172	A	520	ALA	0	0.032	0.016	21.599	0.145	0.145	0.000	0.000	0.000	0.000
173	A	521	ALA	0	-0.033	-0.010	20.221	-0.148	-0.148	0.000	0.000	0.000	0.000
174	A	522	GLN	0	-0.010	-0.008	14.524	1.155	1.155	0.000	0.000	0.000	0.000
175	A	523	ILE	0	-0.020	-0.006	14.722	-0.512	-0.512	0.000	0.000	0.000	0.000
176	A	524	SER	0	-0.012	0.003	10.158	0.271	0.271	0.000	0.000	0.000	0.000
177	A	525	GLU	-1	-0.745	-0.867	5.019	57.861	58.004	-0.001	-0.001	-0.140	0.000
178	A	526	ARG	1	0.842	0.920	9.405	-30.844	-30.844	0.000	0.000	0.000	0.000
179	A	527	ILE	0	0.000	-0.001	9.316	2.744	2.744	0.000	0.000	0.000	0.000
180	A	528	ILE	0	-0.019	-0.007	11.632	-2.304	-2.304	0.000	0.000	0.000	0.000
181	A	529	VAL	0	0.008	0.000	13.205	0.508	0.508	0.000	0.000	0.000	0.000
182	A	530	ARG	1	0.831	0.895	13.064	-22.547	-22.547	0.000	0.000	0.000	0.000
183	A	531	ALA	0	0.047	0.027	17.381	-0.179	-0.179	0.000	0.000	0.000	0.000
184	A	532	SER	0	0.012	0.002	19.467	0.261	0.261	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:349:GLU)