FMO DATABASE

FMODB ID: LZ1Y9

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	OptAll
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	-1982459.668542
FMO2-HF: Nuclear repulsion	1908583.017092
FMO2-HF: Total energy	-73876.651451
FMO2-MP2: Total energy	-74092.799248

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.
-179.208	-177.782	17.265	-9.336	-9.354	0.084

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 : -0.899 / q_NPA : -0.947

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	-0.038	-0.009	3.012	5.629	8.235	0.185	-1.310	-1.481	-0.005
4	A	352	LYS	1	0.821	0.892	1.665	-115.989	-121.561	15.837	-6.026	-4.239	0.079
5	A	353	TRP	0	-0.005	-0.018	6.651	-3.264	-3.264	0.000	0.000	0.000	0.000
6	A	354	GLN	0	0.006	0.017	10.448	1.514	1.514	0.000	0.000	0.000	0.000
7	A	355	PRO	0	0.037	0.008	13.649	-0.706	-0.706	0.000	0.000	0.000	0.000
8	A	356	HIS	0	0.011	0.007	17.414	0.765	0.765	0.000	0.000	0.000	0.000
9	A	357	GLN	0	0.012	-0.010	19.256	-0.442	-0.442	0.000	0.000	0.000	0.000
10	A	358	GLN	0	0.083	0.045	21.467	-0.139	-0.139	0.000	0.000	0.000	0.000
11	A	359	ASN	0	0.001	0.009	23.606	-0.433	-0.433	0.000	0.000	0.000	0.000
12	A	360	LYS	1	0.851	0.904	26.442	-11.455	-11.455	0.000	0.000	0.000	0.000
13	A	361	TRP	0	-0.050	-0.004	20.358	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	362	ALA	0	0.010	0.019	27.493	-0.276	-0.276	0.000	0.000	0.000	0.000
15	A	363	THR	0	-0.022	-0.029	29.411	0.267	0.267	0.000	0.000	0.000	0.000
16	A	364	LEU	0	0.036	0.011	30.022	-0.231	-0.231	0.000	0.000	0.000	0.000
17	A	365	TYR	0	-0.057	-0.060	32.944	-0.087	-0.087	0.000	0.000	0.000	0.000
18	A	366	ASP	-1	-0.655	-0.817	36.343	7.913	7.913	0.000	0.000	0.000	0.000
19	A	367	ALA	0	-0.008	-0.016	37.961	-0.150	-0.150	0.000	0.000	0.000	0.000
20	A	368	ASN	0	-0.128	-0.067	41.116	-0.355	-0.355	0.000	0.000	0.000	0.000
21	A	369	TYR	0	-0.014	-0.001	40.833	-0.069	-0.069	0.000	0.000	0.000	0.000
22	A	370	LYS	1	0.880	0.937	38.397	-7.793	-7.793	0.000	0.000	0.000	0.000
23	A	371	GLU	-1	-0.754	-0.840	33.060	9.389	9.389	0.000	0.000	0.000	0.000
24	A	372	LEU	0	-0.010	-0.007	31.267	-0.063	-0.063	0.000	0.000	0.000	0.000
25	A	373	PRO	0	-0.016	-0.004	29.789	0.201	0.201	0.000	0.000	0.000	0.000
26	A	374	MET	0	-0.050	-0.015	24.024	-0.069	-0.069	0.000	0.000	0.000	0.000
27	A	375	LEU	0	0.028	0.021	23.539	0.272	0.272	0.000	0.000	0.000	0.000
28	A	376	THR	0	0.001	0.000	20.783	0.472	0.472	0.000	0.000	0.000	0.000
29	A	377	TYR	0	0.004	-0.028	18.311	-0.308	-0.308	0.000	0.000	0.000	0.000
30	A	378	ARG	1	0.821	0.900	11.358	-20.743	-20.743	0.000	0.000	0.000	0.000
31	A	379	VAL	0	0.016	0.011	13.160	-0.715	-0.715	0.000	0.000	0.000	0.000
32	A	380	ASP	-1	-0.809	-0.893	10.095	26.273	26.273	0.000	0.000	0.000	0.000
33	A	381	ALA	0	-0.017	-0.016	9.105	-1.632	-1.632	0.000	0.000	0.000	0.000
34	A	382	ASP	-1	-0.797	-0.880	9.423	20.577	20.577	0.000	0.000	0.000	0.000
35	A	383	LYS	1	0.881	0.946	9.570	-17.149	-17.149	0.000	0.000	0.000	0.000
36	A	384	GLY	0	0.045	0.007	10.112	-0.816	-0.816	0.000	0.000	0.000	0.000
37	A	385	PHE	0	-0.044	-0.018	7.789	-0.886	-0.886	0.000	0.000	0.000	0.000
38	A	386	ASN	0	0.006	0.000	5.289	-0.715	-0.715	0.000	0.000	0.000	0.000
39	A	387	PHE	0	0.050	0.036	2.905	-1.650	-0.465	0.154	-0.308	-1.031	0.000
40	A	388	SER	0	-0.045	-0.038	4.795	-2.825	-2.745	-0.001	-0.005	-0.074	0.000
41	A	389	VAL	0	0.071	0.011	6.206	0.033	0.033	0.000	0.000	0.000	0.000
42	A	390	GLY	0	-0.013	0.008	8.335	-1.914	-1.914	0.000	0.000	0.000	0.000
43	A	391	ASP	-1	-0.815	-0.866	10.804	20.180	20.180	0.000	0.000	0.000	0.000
44	A	392	ASP	-1	-0.869	-0.928	8.031	35.217	35.217	0.000	0.000	0.000	0.000
45	A	393	ALA	0	0.042	0.027	7.088	0.152	0.152	0.000	0.000	0.000	0.000
46	A	394	PHE	0	0.046	0.034	2.437	-7.127	-4.173	1.091	-1.682	-2.363	0.010
47	A	395	VAL	0	-0.041	-0.020	7.370	-4.305	-4.305	0.000	0.000	0.000	0.000
48	A	396	CYS	0	-0.007	0.019	9.710	0.179	0.179	0.000	0.000	0.000	0.000
49	A	397	GLN	0	0.006	-0.011	12.476	-0.200	-0.200	0.000	0.000	0.000	0.000
50	A	398	LYS	1	0.912	0.962	16.052	-13.379	-13.379	0.000	0.000	0.000	0.000
51	A	399	LYS	1	0.921	0.955	19.012	-13.312	-13.312	0.000	0.000	0.000	0.000
52	A	400	ASN	0	-0.021	-0.009	14.893	-0.960	-0.960	0.000	0.000	0.000	0.000
53	A	401	HIS	0	-0.051	-0.023	17.125	-0.189	-0.189	0.000	0.000	0.000	0.000
54	A	402	PHE	0	0.011	0.007	13.381	0.878	0.878	0.000	0.000	0.000	0.000
55	A	403	GLN	0	-0.089	-0.061	13.648	-2.087	-2.087	0.000	0.000	0.000	0.000
56	A	404	VAL	0	0.020	0.017	13.614	1.428	1.428	0.000	0.000	0.000	0.000
57	A	405	THR	0	-0.038	-0.027	14.564	-1.728	-1.728	0.000	0.000	0.000	0.000
58	A	406	VAL	0	-0.007	-0.005	15.230	1.001	1.001	0.000	0.000	0.000	0.000
59	A	407	TYR	0	0.008	0.002	14.996	-0.928	-0.928	0.000	0.000	0.000	0.000
60	A	408	ILE	0	0.030	0.003	19.344	0.456	0.456	0.000	0.000	0.000	0.000
61	A	409	GLY	0	0.006	0.014	22.378	-0.447	-0.447	0.000	0.000	0.000	0.000
62	A	410	MET	0	-0.023	0.004	24.618	0.073	0.073	0.000	0.000	0.000	0.000
63	A	411	LEU	0	-0.025	-0.001	26.106	-0.256	-0.256	0.000	0.000	0.000	0.000
64	A	412	GLY	0	0.081	0.033	29.603	-0.172	-0.172	0.000	0.000	0.000	0.000
65	A	413	GLU	-1	-0.954	-0.982	32.897	8.188	8.188	0.000	0.000	0.000	0.000
66	A	414	PRO	0	-0.060	-0.027	32.065	-0.184	-0.184	0.000	0.000	0.000	0.000
67	A	415	LYS	1	0.911	0.954	35.030	-7.370	-7.370	0.000	0.000	0.000	0.000
68	A	416	TYR	0	0.000	-0.010	37.225	-0.185	-0.185	0.000	0.000	0.000	0.000
69	A	417	VAL	0	0.010	0.005	32.992	0.307	0.307	0.000	0.000	0.000	0.000
70	A	418	LYS	1	0.858	0.937	34.673	-9.147	-9.147	0.000	0.000	0.000	0.000
71	A	419	THR	0	-0.036	-0.028	34.667	0.267	0.267	0.000	0.000	0.000	0.000
72	A	420	PRO	0	-0.013	-0.028	35.977	-0.119	-0.119	0.000	0.000	0.000	0.000
73	A	421	GLU	-1	-0.903	-0.930	39.049	7.028	7.028	0.000	0.000	0.000	0.000
74	A	422	GLY	0	0.049	0.031	40.694	-0.152	-0.152	0.000	0.000	0.000	0.000
75	A	423	LEU	0	-0.031	-0.012	38.437	0.236	0.236	0.000	0.000	0.000	0.000
76	A	424	LYS	1	0.837	0.935	38.750	-7.666	-7.666	0.000	0.000	0.000	0.000
77	A	425	PRO	0	0.012	0.007	38.763	0.193	0.193	0.000	0.000	0.000	0.000
78	A	426	LEU	0	-0.018	-0.012	33.166	0.145	0.145	0.000	0.000	0.000	0.000
79	A	427	ASP	-1	-0.868	-0.928	36.796	7.902	7.902	0.000	0.000	0.000	0.000
80	A	428	CYS	0	-0.080	-0.043	33.616	0.022	0.022	0.000	0.000	0.000	0.000
81	A	429	PHE	0	0.037	0.017	28.652	0.162	0.162	0.000	0.000	0.000	0.000
82	A	430	TYR	0	0.038	0.014	28.007	-0.089	-0.089	0.000	0.000	0.000	0.000
83	A	431	LEU	0	-0.011	0.004	20.387	0.326	0.326	0.000	0.000	0.000	0.000
84	A	432	LYS	1	0.916	0.952	23.532	-12.679	-12.679	0.000	0.000	0.000	0.000
85	A	433	LEU	0	-0.008	-0.009	18.092	0.606	0.606	0.000	0.000	0.000	0.000
86	A	434	HIS	0	0.028	0.020	19.724	-0.960	-0.960	0.000	0.000	0.000	0.000
87	A	435	GLY	0	0.047	0.028	18.149	0.905	0.905	0.000	0.000	0.000	0.000
88	A	436	VAL	0	-0.023	-0.005	18.114	-1.038	-1.038	0.000	0.000	0.000	0.000
89	A	437	LYS	1	0.918	0.963	18.085	-11.752	-11.752	0.000	0.000	0.000	0.000
90	A	438	LEU	0	0.000	-0.001	13.984	-0.152	-0.152	0.000	0.000	0.000	0.000
91	A	439	GLU	-1	-0.859	-0.956	17.780	15.146	15.146	0.000	0.000	0.000	0.000
92	A	440	ALA	0	-0.038	-0.022	21.003	-0.791	-0.791	0.000	0.000	0.000	0.000
93	A	441	LEU	0	0.042	0.025	17.983	-0.187	-0.187	0.000	0.000	0.000	0.000
94	A	442	ASN	0	-0.001	0.001	21.850	0.278	0.278	0.000	0.000	0.000	0.000
95	A	443	GLN	0	0.004	0.013	24.353	-0.374	-0.374	0.000	0.000	0.000	0.000
96	A	444	SER	0	0.001	-0.013	22.949	0.514	0.514	0.000	0.000	0.000	0.000
97	A	445	ILE	0	-0.050	-0.008	20.383	-0.307	-0.307	0.000	0.000	0.000	0.000
98	A	446	ASN	0	0.017	0.004	22.230	0.174	0.174	0.000	0.000	0.000	0.000
99	A	447	ILE	0	-0.008	0.010	18.635	0.536	0.536	0.000	0.000	0.000	0.000
100	A	448	GLU	-1	-0.866	-0.953	22.067	11.671	11.671	0.000	0.000	0.000	0.000
101	A	449	GLN	0	0.026	0.019	22.329	0.268	0.268	0.000	0.000	0.000	0.000
102	A	450	SER	0	-0.024	-0.008	23.330	-0.361	-0.361	0.000	0.000	0.000	0.000
103	A	451	GLN	0	0.000	-0.007	25.184	0.389	0.389	0.000	0.000	0.000	0.000
104	A	452	SER	0	0.012	-0.004	26.979	0.262	0.262	0.000	0.000	0.000	0.000
105	A	453	ASP	-1	-0.806	-0.878	28.213	9.577	9.577	0.000	0.000	0.000	0.000
106	A	454	ARG	1	0.887	0.938	25.359	-10.480	-10.480	0.000	0.000	0.000	0.000
107	A	455	SER	0	-0.020	-0.014	28.045	0.131	0.131	0.000	0.000	0.000	0.000
108	A	456	LYS	1	0.871	0.924	22.810	-12.065	-12.065	0.000	0.000	0.000	0.000
109	A	457	ARG	1	0.966	0.997	27.638	-9.708	-9.708	0.000	0.000	0.000	0.000
110	A	458	PRO	0	0.026	0.021	26.851	0.490	0.490	0.000	0.000	0.000	0.000
111	A	459	PHE	0	-0.002	-0.020	23.008	-0.312	-0.312	0.000	0.000	0.000	0.000
112	A	460	ASN	0	-0.034	-0.018	25.667	0.002	0.002	0.000	0.000	0.000	0.000
113	A	461	PRO	0	-0.009	-0.012	26.237	0.227	0.227	0.000	0.000	0.000	0.000
114	A	462	VAL	0	0.015	0.025	24.895	-0.387	-0.387	0.000	0.000	0.000	0.000
115	A	463	THR	0	0.035	0.009	27.469	0.211	0.211	0.000	0.000	0.000	0.000
116	A	464	VAL	0	-0.070	-0.032	25.389	0.156	0.156	0.000	0.000	0.000	0.000
117	A	465	ASN	0	0.013	0.002	28.846	-0.255	-0.255	0.000	0.000	0.000	0.000
118	A	466	LEU	0	-0.023	-0.019	25.778	0.420	0.420	0.000	0.000	0.000	0.000
119	A	467	PRO	0	0.005	0.015	29.369	-0.198	-0.198	0.000	0.000	0.000	0.000
120	A	468	PRO	0	0.057	0.019	30.619	0.313	0.313	0.000	0.000	0.000	0.000
121	A	469	GLU	-1	-0.880	-0.942	30.581	9.484	9.484	0.000	0.000	0.000	0.000
122	A	470	GLN	0	-0.055	-0.023	28.085	0.197	0.197	0.000	0.000	0.000	0.000
123	A	471	VAL	0	-0.035	-0.027	21.227	0.267	0.267	0.000	0.000	0.000	0.000
124	A	472	THR	0	0.024	0.019	24.435	-0.173	-0.173	0.000	0.000	0.000	0.000
125	A	473	LYS	1	0.895	0.957	17.315	-14.897	-14.897	0.000	0.000	0.000	0.000
126	A	474	VAL	0	0.012	0.006	20.717	-0.575	-0.575	0.000	0.000	0.000	0.000
127	A	475	THR	0	-0.021	-0.032	17.875	0.686	0.686	0.000	0.000	0.000	0.000
128	A	476	VAL	0	-0.005	0.006	18.814	-0.787	-0.787	0.000	0.000	0.000	0.000
129	A	477	GLY	0	0.054	0.027	18.081	0.935	0.935	0.000	0.000	0.000	0.000
130	A	478	ARG	1	0.862	0.911	18.784	-12.323	-12.323	0.000	0.000	0.000	0.000
131	A	479	LEU	0	0.015	0.029	17.653	-0.689	-0.689	0.000	0.000	0.000	0.000
132	A	480	HIS	0	0.015	0.009	18.364	0.050	0.050	0.000	0.000	0.000	0.000
133	A	481	PHE	0	0.054	0.030	14.602	-0.402	-0.402	0.000	0.000	0.000	0.000
134	A	482	SER	0	-0.004	-0.040	20.049	-0.181	-0.181	0.000	0.000	0.000	0.000
135	A	483	GLU	-1	-0.858	-0.897	22.193	12.055	12.055	0.000	0.000	0.000	0.000
136	A	484	THR	0	-0.035	-0.025	19.658	0.467	0.467	0.000	0.000	0.000	0.000
137	A	485	THR	0	-0.029	-0.007	16.088	-0.194	-0.194	0.000	0.000	0.000	0.000
138	A	486	ALA	0	0.029	0.007	19.380	-0.283	-0.283	0.000	0.000	0.000	0.000
139	A	487	ASN	0	-0.039	-0.037	20.198	0.279	0.279	0.000	0.000	0.000	0.000
140	A	488	ASN	0	0.036	0.036	17.927	1.085	1.085	0.000	0.000	0.000	0.000
141	A	489	MET	0	-0.011	0.022	19.477	0.126	0.126	0.000	0.000	0.000	0.000
142	A	490	ARG	1	0.933	0.952	15.121	-19.402	-19.402	0.000	0.000	0.000	0.000
143	A	491	LYS	1	0.909	0.939	21.273	-13.122	-13.122	0.000	0.000	0.000	0.000
144	A	492	LYS	1	0.981	0.983	23.059	-11.052	-11.052	0.000	0.000	0.000	0.000
145	A	493	GLY	0	0.038	0.027	22.510	0.072	0.072	0.000	0.000	0.000	0.000
146	A	494	LYS	1	0.985	0.999	19.056	-14.201	-14.201	0.000	0.000	0.000	0.000
147	A	495	PRO	0	0.033	0.005	15.071	-0.902	-0.902	0.000	0.000	0.000	0.000
148	A	496	ASN	0	-0.021	-0.008	17.782	-0.749	-0.749	0.000	0.000	0.000	0.000
149	A	497	PRO	0	0.029	0.014	19.111	0.739	0.739	0.000	0.000	0.000	0.000
150	A	498	ASP	-1	-0.785	-0.876	20.668	13.502	13.502	0.000	0.000	0.000	0.000
151	A	499	GLN	0	-0.067	-0.043	15.505	-0.200	-0.200	0.000	0.000	0.000	0.000
152	A	500	ARG	1	0.795	0.908	17.718	-13.979	-13.979	0.000	0.000	0.000	0.000
153	A	501	TYR	0	0.035	0.002	11.735	0.278	0.278	0.000	0.000	0.000	0.000
154	A	502	PHE	0	-0.012	-0.008	14.858	-1.377	-1.377	0.000	0.000	0.000	0.000
155	A	503	MET	0	0.008	0.011	12.605	1.446	1.446	0.000	0.000	0.000	0.000
156	A	504	LEU	0	-0.004	-0.005	13.428	-1.707	-1.707	0.000	0.000	0.000	0.000
157	A	505	VAL	0	0.018	0.007	14.725	0.850	0.850	0.000	0.000	0.000	0.000
158	A	506	VAL	0	0.001	-0.009	15.668	-0.616	-0.616	0.000	0.000	0.000	0.000
159	A	507	ALA	0	-0.019	-0.007	18.275	0.318	0.318	0.000	0.000	0.000	0.000
160	A	508	LEU	0	0.051	0.049	21.448	-0.341	-0.341	0.000	0.000	0.000	0.000
161	A	509	GLN	0	-0.060	-0.058	23.980	-0.055	-0.055	0.000	0.000	0.000	0.000
162	A	510	ALA	0	0.056	0.038	27.449	-0.094	-0.094	0.000	0.000	0.000	0.000
163	A	511	HIS	0	-0.052	-0.041	30.885	-0.151	-0.151	0.000	0.000	0.000	0.000
164	A	512	ALA	0	0.081	0.027	33.978	-0.061	-0.061	0.000	0.000	0.000	0.000
165	A	513	GLN	0	0.037	0.013	37.140	-0.158	-0.158	0.000	0.000	0.000	0.000
166	A	514	ASN	0	-0.023	-0.004	39.038	-0.097	-0.097	0.000	0.000	0.000	0.000
167	A	515	GLN	0	-0.002	0.028	35.249	0.020	0.020	0.000	0.000	0.000	0.000
168	A	516	ASN	0	-0.009	0.008	30.829	0.049	0.049	0.000	0.000	0.000	0.000
169	A	517	TYR	0	0.022	-0.015	30.976	0.007	0.007	0.000	0.000	0.000	0.000
170	A	518	THR	0	-0.028	-0.014	24.336	0.042	0.042	0.000	0.000	0.000	0.000
171	A	519	LEU	0	0.022	0.025	26.174	-0.198	-0.198	0.000	0.000	0.000	0.000
172	A	520	ALA	0	0.031	0.012	21.385	0.133	0.133	0.000	0.000	0.000	0.000
173	A	521	ALA	0	-0.032	-0.017	19.983	-0.066	-0.066	0.000	0.000	0.000	0.000
174	A	522	GLN	0	-0.010	-0.011	13.964	1.308	1.308	0.000	0.000	0.000	0.000
175	A	523	ILE	0	-0.035	-0.012	14.403	-0.750	-0.750	0.000	0.000	0.000	0.000
176	A	524	SER	0	0.010	0.002	10.024	0.195	0.195	0.000	0.000	0.000	0.000
177	A	525	GLU	-1	-0.745	-0.867	4.728	61.759	61.932	-0.001	-0.005	-0.166	0.000
178	A	526	ARG	1	0.823	0.924	9.166	-31.810	-31.810	0.000	0.000	0.000	0.000
179	A	527	ILE	0	-0.001	0.000	9.014	3.096	3.096	0.000	0.000	0.000	0.000
180	A	528	ILE	0	-0.028	-0.010	11.266	-2.460	-2.460	0.000	0.000	0.000	0.000
181	A	529	VAL	0	0.009	0.003	13.113	0.521	0.521	0.000	0.000	0.000	0.000
182	A	530	ARG	1	0.805	0.876	13.584	-22.150	-22.150	0.000	0.000	0.000	0.000
183	A	531	ALA	0	0.048	0.020	17.429	-0.284	-0.284	0.000	0.000	0.000	0.000
184	A	532	SER	0	0.002	0.009	19.315	0.281	0.281	0.000	0.000	0.000	0.000

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