FMO DATABASE

FMODB ID: JL1N9

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	OptH
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	-1980706.584414
FMO2-HF: Nuclear repulsion	1906831.304042
FMO2-HF: Total energy	-73875.280372
FMO2-MP2: Total energy	-74091.374451

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.
-124.986	-119.682	1.444	-2.359	-4.388	0.004

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 : -0.969 / q_NPA : -0.997

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	-0.024	0.000	3.525	2.801	5.009	0.007	-1.009	-1.206	0.000
4	A	352	LYS	1	0.928	0.960	3.909	-61.738	-61.369	-0.001	-0.149	-0.218	0.001
5	A	353	TRP	0	-0.007	-0.020	7.437	-2.369	-2.369	0.000	0.000	0.000	0.000
6	A	354	GLN	0	-0.018	0.004	11.201	0.884	0.884	0.000	0.000	0.000	0.000
7	A	355	PRO	0	0.055	0.019	14.268	-0.599	-0.599	0.000	0.000	0.000	0.000
8	A	356	HIS	0	0.018	0.018	18.016	0.417	0.417	0.000	0.000	0.000	0.000
9	A	357	GLN	0	-0.011	-0.029	19.731	-0.439	-0.439	0.000	0.000	0.000	0.000
10	A	358	GLN	0	0.088	0.041	22.031	-0.208	-0.208	0.000	0.000	0.000	0.000
11	A	359	ASN	0	-0.007	0.000	24.182	-0.079	-0.079	0.000	0.000	0.000	0.000
12	A	360	LYS	1	0.873	0.923	26.769	-10.704	-10.704	0.000	0.000	0.000	0.000
13	A	361	TRP	0	-0.051	-0.005	20.909	-0.069	-0.069	0.000	0.000	0.000	0.000
14	A	362	ALA	0	0.003	0.013	28.061	-0.234	-0.234	0.000	0.000	0.000	0.000
15	A	363	THR	0	-0.015	-0.014	29.821	0.262	0.262	0.000	0.000	0.000	0.000
16	A	364	LEU	0	0.029	0.000	30.481	-0.177	-0.177	0.000	0.000	0.000	0.000
17	A	365	TYR	0	-0.005	0.001	33.651	-0.083	-0.083	0.000	0.000	0.000	0.000
18	A	366	ASP	-1	-0.737	-0.877	37.026	7.922	7.922	0.000	0.000	0.000	0.000
19	A	367	ALA	0	-0.026	-0.038	38.719	-0.148	-0.148	0.000	0.000	0.000	0.000
20	A	368	ASN	0	-0.056	-0.021	41.883	-0.319	-0.319	0.000	0.000	0.000	0.000
21	A	369	TYR	0	-0.036	-0.019	41.648	-0.143	-0.143	0.000	0.000	0.000	0.000
22	A	370	LYS	1	0.920	0.970	39.142	-7.410	-7.410	0.000	0.000	0.000	0.000
23	A	371	GLU	-1	-0.878	-0.943	33.428	9.335	9.335	0.000	0.000	0.000	0.000
24	A	372	LEU	0	-0.045	-0.019	32.093	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	373	PRO	0	0.002	0.008	29.940	0.165	0.165	0.000	0.000	0.000	0.000
26	A	374	MET	0	-0.021	-0.004	24.214	-0.064	-0.064	0.000	0.000	0.000	0.000
27	A	375	LEU	0	-0.007	0.011	24.041	0.218	0.218	0.000	0.000	0.000	0.000
28	A	376	THR	0	0.005	0.000	21.575	0.478	0.478	0.000	0.000	0.000	0.000
29	A	377	TYR	0	0.022	-0.012	18.792	-0.239	-0.239	0.000	0.000	0.000	0.000
30	A	378	ARG	1	0.944	0.974	12.496	-18.501	-18.501	0.000	0.000	0.000	0.000
31	A	379	VAL	0	-0.007	-0.005	13.603	-0.806	-0.806	0.000	0.000	0.000	0.000
32	A	380	ASP	-1	-0.921	-0.962	10.069	24.816	24.816	0.000	0.000	0.000	0.000
33	A	381	ALA	0	-0.002	0.005	10.105	-1.628	-1.628	0.000	0.000	0.000	0.000
34	A	382	ASP	-1	-0.761	-0.873	8.940	20.703	20.703	0.000	0.000	0.000	0.000
35	A	383	LYS	1	0.907	0.969	8.150	-15.149	-15.149	0.000	0.000	0.000	0.000
36	A	384	GLY	0	0.039	-0.015	9.687	-0.726	-0.726	0.000	0.000	0.000	0.000
37	A	385	PHE	0	-0.051	-0.020	7.647	-0.832	-0.832	0.000	0.000	0.000	0.000
38	A	386	ASN	0	0.041	0.012	5.465	-0.462	-0.462	0.000	0.000	0.000	0.000
39	A	387	PHE	0	0.041	0.032	2.801	-2.354	-0.596	0.471	-0.623	-1.605	0.001
40	A	388	SER	0	-0.080	-0.068	4.599	-1.896	-1.825	-0.001	-0.009	-0.061	0.000
41	A	389	VAL	0	0.092	0.021	6.225	0.044	0.044	0.000	0.000	0.000	0.000
42	A	390	GLY	0	-0.030	-0.007	7.880	-1.474	-1.474	0.000	0.000	0.000	0.000
43	A	391	ASP	-1	-0.870	-0.908	10.291	21.483	21.483	0.000	0.000	0.000	0.000
44	A	392	ASP	-1	-0.940	-0.946	7.004	37.115	37.115	0.000	0.000	0.000	0.000
45	A	393	ALA	0	0.006	-0.009	7.268	-1.432	-1.432	0.000	0.000	0.000	0.000
46	A	394	PHE	0	0.039	0.036	2.231	-2.055	-1.157	0.968	-0.569	-1.298	0.002
47	A	395	VAL	0	-0.033	-0.017	7.493	-4.113	-4.113	0.000	0.000	0.000	0.000
48	A	396	CYS	0	-0.003	0.022	9.565	0.096	0.096	0.000	0.000	0.000	0.000
49	A	397	GLN	0	0.004	-0.007	12.243	0.106	0.106	0.000	0.000	0.000	0.000
50	A	398	LYS	1	0.965	0.986	15.697	-13.016	-13.016	0.000	0.000	0.000	0.000
51	A	399	LYS	1	0.900	0.942	18.560	-12.914	-12.914	0.000	0.000	0.000	0.000
52	A	400	ASN	0	-0.033	-0.022	14.967	-0.045	-0.045	0.000	0.000	0.000	0.000
53	A	401	HIS	0	-0.041	-0.017	16.727	-0.258	-0.258	0.000	0.000	0.000	0.000
54	A	402	PHE	0	0.024	0.022	12.868	0.851	0.851	0.000	0.000	0.000	0.000
55	A	403	GLN	0	-0.122	-0.073	13.277	-1.934	-1.934	0.000	0.000	0.000	0.000
56	A	404	VAL	0	0.013	0.007	13.401	1.156	1.156	0.000	0.000	0.000	0.000
57	A	405	THR	0	-0.044	-0.023	14.677	-1.666	-1.666	0.000	0.000	0.000	0.000
58	A	406	VAL	0	-0.008	-0.006	15.920	0.855	0.855	0.000	0.000	0.000	0.000
59	A	407	TYR	0	-0.028	-0.018	15.155	-0.879	-0.879	0.000	0.000	0.000	0.000
60	A	408	ILE	0	0.021	-0.005	19.746	0.371	0.371	0.000	0.000	0.000	0.000
61	A	409	GLY	0	0.020	0.013	22.968	-0.373	-0.373	0.000	0.000	0.000	0.000
62	A	410	MET	0	-0.032	-0.005	24.817	0.027	0.027	0.000	0.000	0.000	0.000
63	A	411	LEU	0	-0.017	-0.009	26.754	-0.194	-0.194	0.000	0.000	0.000	0.000
64	A	412	GLY	0	0.129	0.061	30.244	-0.166	-0.166	0.000	0.000	0.000	0.000
65	A	413	GLU	-1	-0.987	-1.006	33.328	8.098	8.098	0.000	0.000	0.000	0.000
66	A	414	PRO	0	-0.049	-0.015	32.662	-0.176	-0.176	0.000	0.000	0.000	0.000
67	A	415	LYS	1	0.948	0.971	35.452	-7.287	-7.287	0.000	0.000	0.000	0.000
68	A	416	TYR	0	-0.024	-0.017	37.722	-0.196	-0.196	0.000	0.000	0.000	0.000
69	A	417	VAL	0	0.051	0.034	33.377	0.270	0.270	0.000	0.000	0.000	0.000
70	A	418	LYS	1	0.935	0.974	35.229	-8.470	-8.470	0.000	0.000	0.000	0.000
71	A	419	THR	0	-0.054	-0.069	35.400	0.212	0.212	0.000	0.000	0.000	0.000
72	A	420	PRO	0	-0.016	-0.025	36.288	-0.111	-0.111	0.000	0.000	0.000	0.000
73	A	421	GLU	-1	-0.917	-0.944	39.343	6.880	6.880	0.000	0.000	0.000	0.000
74	A	422	GLY	0	0.037	0.031	40.605	-0.186	-0.186	0.000	0.000	0.000	0.000
75	A	423	LEU	0	-0.036	0.015	39.045	0.192	0.192	0.000	0.000	0.000	0.000
76	A	424	LYS	1	0.867	0.945	39.522	-7.444	-7.444	0.000	0.000	0.000	0.000
77	A	425	PRO	0	-0.008	-0.004	39.198	0.198	0.198	0.000	0.000	0.000	0.000
78	A	426	LEU	0	-0.025	-0.023	33.584	0.093	0.093	0.000	0.000	0.000	0.000
79	A	427	ASP	-1	-0.876	-0.923	37.048	7.681	7.681	0.000	0.000	0.000	0.000
80	A	428	CYS	0	-0.081	-0.047	33.954	0.007	0.007	0.000	0.000	0.000	0.000
81	A	429	PHE	0	0.024	0.010	28.998	0.149	0.149	0.000	0.000	0.000	0.000
82	A	430	TYR	0	0.014	0.002	28.501	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	431	LEU	0	0.005	0.009	21.117	0.313	0.313	0.000	0.000	0.000	0.000
84	A	432	LYS	1	0.955	0.974	23.722	-11.786	-11.786	0.000	0.000	0.000	0.000
85	A	433	LEU	0	-0.008	-0.015	18.559	0.543	0.543	0.000	0.000	0.000	0.000
86	A	434	HIS	0	-0.015	-0.007	20.088	-0.681	-0.681	0.000	0.000	0.000	0.000
87	A	435	GLY	0	0.040	0.029	18.131	0.765	0.765	0.000	0.000	0.000	0.000
88	A	436	VAL	0	-0.014	0.002	18.317	-0.942	-0.942	0.000	0.000	0.000	0.000
89	A	437	LYS	1	0.962	0.985	18.559	-11.815	-11.815	0.000	0.000	0.000	0.000
90	A	438	LEU	0	0.000	0.002	14.582	-0.194	-0.194	0.000	0.000	0.000	0.000
91	A	439	GLU	-1	-0.894	-0.962	18.508	14.266	14.266	0.000	0.000	0.000	0.000
92	A	440	ALA	0	-0.040	-0.025	21.496	-0.758	-0.758	0.000	0.000	0.000	0.000
93	A	441	LEU	0	0.057	0.025	19.130	-0.093	-0.093	0.000	0.000	0.000	0.000
94	A	442	ASN	0	-0.038	-0.009	22.818	0.223	0.223	0.000	0.000	0.000	0.000
95	A	443	GLN	0	-0.009	-0.007	24.645	-0.430	-0.430	0.000	0.000	0.000	0.000
96	A	444	SER	0	-0.015	-0.012	23.150	0.463	0.463	0.000	0.000	0.000	0.000
97	A	445	ILE	0	-0.030	-0.003	20.516	-0.238	-0.238	0.000	0.000	0.000	0.000
98	A	446	ASN	0	0.029	0.006	22.191	0.193	0.193	0.000	0.000	0.000	0.000
99	A	447	ILE	0	0.006	0.013	18.603	0.488	0.488	0.000	0.000	0.000	0.000
100	A	448	GLU	-1	-0.919	-0.969	22.164	10.991	10.991	0.000	0.000	0.000	0.000
101	A	449	GLN	0	-0.011	-0.021	22.115	0.250	0.250	0.000	0.000	0.000	0.000
102	A	450	SER	0	-0.051	-0.022	22.361	-0.528	-0.528	0.000	0.000	0.000	0.000
103	A	451	GLN	0	0.007	-0.004	24.708	0.301	0.301	0.000	0.000	0.000	0.000
104	A	452	SER	0	-0.012	-0.017	26.806	0.229	0.229	0.000	0.000	0.000	0.000
105	A	453	ASP	-1	-0.820	-0.893	28.130	9.205	9.205	0.000	0.000	0.000	0.000
106	A	454	ARG	1	0.892	0.938	25.373	-10.441	-10.441	0.000	0.000	0.000	0.000
107	A	455	SER	0	-0.024	0.002	27.777	0.138	0.138	0.000	0.000	0.000	0.000
108	A	456	LYS	1	0.916	0.937	23.260	-11.370	-11.370	0.000	0.000	0.000	0.000
109	A	457	ARG	1	0.960	0.998	27.259	-9.497	-9.497	0.000	0.000	0.000	0.000
110	A	458	PRO	0	0.054	0.034	26.812	0.440	0.440	0.000	0.000	0.000	0.000
111	A	459	PHE	0	-0.012	-0.022	23.309	-0.198	-0.198	0.000	0.000	0.000	0.000
112	A	460	ASN	0	-0.007	-0.004	26.061	0.177	0.177	0.000	0.000	0.000	0.000
113	A	461	PRO	0	-0.010	-0.023	26.746	0.223	0.223	0.000	0.000	0.000	0.000
114	A	462	VAL	0	0.010	0.028	25.412	-0.330	-0.330	0.000	0.000	0.000	0.000
115	A	463	THR	0	0.033	0.004	28.068	0.230	0.230	0.000	0.000	0.000	0.000
116	A	464	VAL	0	-0.059	-0.019	25.721	0.167	0.167	0.000	0.000	0.000	0.000
117	A	465	ASN	0	0.024	0.003	29.173	-0.314	-0.314	0.000	0.000	0.000	0.000
118	A	466	LEU	0	-0.047	-0.031	26.637	0.356	0.356	0.000	0.000	0.000	0.000
119	A	467	PRO	0	-0.002	0.013	29.563	-0.214	-0.214	0.000	0.000	0.000	0.000
120	A	468	PRO	0	0.074	0.021	30.670	0.326	0.326	0.000	0.000	0.000	0.000
121	A	469	GLU	-1	-0.917	-0.952	30.821	9.245	9.245	0.000	0.000	0.000	0.000
122	A	470	GLN	0	-0.032	-0.001	28.346	0.348	0.348	0.000	0.000	0.000	0.000
123	A	471	VAL	0	-0.019	-0.019	21.546	0.263	0.263	0.000	0.000	0.000	0.000
124	A	472	THR	0	0.002	0.007	24.751	-0.279	-0.279	0.000	0.000	0.000	0.000
125	A	473	LYS	1	0.919	0.967	17.135	-14.380	-14.380	0.000	0.000	0.000	0.000
126	A	474	VAL	0	0.017	0.005	21.029	-0.489	-0.489	0.000	0.000	0.000	0.000
127	A	475	THR	0	-0.012	-0.002	17.583	0.570	0.570	0.000	0.000	0.000	0.000
128	A	476	VAL	0	0.001	0.006	18.756	-0.711	-0.711	0.000	0.000	0.000	0.000
129	A	477	GLY	0	0.068	0.030	17.943	0.849	0.849	0.000	0.000	0.000	0.000
130	A	478	ARG	1	0.887	0.940	18.448	-11.968	-11.968	0.000	0.000	0.000	0.000
131	A	479	LEU	0	0.037	0.043	17.604	-0.657	-0.657	0.000	0.000	0.000	0.000
132	A	480	HIS	0	-0.002	-0.009	18.103	0.124	0.124	0.000	0.000	0.000	0.000
133	A	481	PHE	0	0.065	0.032	14.423	-0.496	-0.496	0.000	0.000	0.000	0.000
134	A	482	SER	0	-0.012	0.003	19.921	-0.227	-0.227	0.000	0.000	0.000	0.000
135	A	483	GLU	-1	-0.909	-0.966	21.639	11.596	11.596	0.000	0.000	0.000	0.000
136	A	484	THR	0	-0.046	-0.028	19.581	0.496	0.496	0.000	0.000	0.000	0.000
137	A	485	THR	0	-0.040	-0.005	16.506	-0.144	-0.144	0.000	0.000	0.000	0.000
138	A	486	ALA	0	0.011	-0.001	19.586	-0.223	-0.223	0.000	0.000	0.000	0.000
139	A	487	ASN	0	-0.040	-0.040	20.314	0.191	0.191	0.000	0.000	0.000	0.000
140	A	488	ASN	0	0.061	0.043	18.044	0.993	0.993	0.000	0.000	0.000	0.000
141	A	489	MET	0	-0.048	-0.010	18.970	0.309	0.309	0.000	0.000	0.000	0.000
142	A	490	ARG	1	0.935	0.975	15.715	-18.483	-18.483	0.000	0.000	0.000	0.000
143	A	491	LYS	1	0.966	0.976	20.948	-12.731	-12.731	0.000	0.000	0.000	0.000
144	A	492	LYS	1	0.993	0.989	22.659	-11.190	-11.190	0.000	0.000	0.000	0.000
145	A	493	GLY	0	0.010	0.014	21.992	0.092	0.092	0.000	0.000	0.000	0.000
146	A	494	LYS	1	1.007	0.996	18.546	-14.891	-14.891	0.000	0.000	0.000	0.000
147	A	495	PRO	0	0.024	0.008	14.743	-0.850	-0.850	0.000	0.000	0.000	0.000
148	A	496	ASN	0	0.012	0.010	17.440	-0.718	-0.718	0.000	0.000	0.000	0.000
149	A	497	PRO	0	0.005	0.010	18.771	0.743	0.743	0.000	0.000	0.000	0.000
150	A	498	ASP	-1	-0.865	-0.924	20.436	13.097	13.097	0.000	0.000	0.000	0.000
151	A	499	GLN	0	-0.108	-0.072	15.043	-0.138	-0.138	0.000	0.000	0.000	0.000
152	A	500	ARG	1	0.908	0.978	17.994	-14.062	-14.062	0.000	0.000	0.000	0.000
153	A	501	TYR	0	0.051	0.000	12.311	0.416	0.416	0.000	0.000	0.000	0.000
154	A	502	PHE	0	-0.012	-0.003	15.118	-1.255	-1.255	0.000	0.000	0.000	0.000
155	A	503	MET	0	-0.003	0.006	13.570	1.359	1.359	0.000	0.000	0.000	0.000
156	A	504	LEU	0	0.023	0.000	13.245	-1.454	-1.454	0.000	0.000	0.000	0.000
157	A	505	VAL	0	0.003	0.005	15.318	0.434	0.434	0.000	0.000	0.000	0.000
158	A	506	VAL	0	0.013	0.006	16.177	-0.567	-0.567	0.000	0.000	0.000	0.000
159	A	507	ALA	0	-0.025	-0.015	18.713	0.219	0.219	0.000	0.000	0.000	0.000
160	A	508	LEU	0	0.041	0.029	21.947	-0.219	-0.219	0.000	0.000	0.000	0.000
161	A	509	GLN	0	-0.072	-0.053	24.522	-0.126	-0.126	0.000	0.000	0.000	0.000
162	A	510	ALA	0	0.069	0.044	28.037	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	511	HIS	0	-0.060	-0.027	31.557	-0.183	-0.183	0.000	0.000	0.000	0.000
164	A	512	ALA	0	0.093	0.032	34.547	-0.081	-0.081	0.000	0.000	0.000	0.000
165	A	513	GLN	0	0.046	0.016	37.683	-0.144	-0.144	0.000	0.000	0.000	0.000
166	A	514	ASN	0	-0.025	-0.006	39.373	0.045	0.045	0.000	0.000	0.000	0.000
167	A	515	GLN	0	0.003	0.020	35.686	-0.092	-0.092	0.000	0.000	0.000	0.000
168	A	516	ASN	0	-0.034	-0.024	31.359	0.113	0.113	0.000	0.000	0.000	0.000
169	A	517	TYR	0	0.040	0.024	31.395	-0.020	-0.020	0.000	0.000	0.000	0.000
170	A	518	THR	0	-0.032	-0.020	24.781	0.016	0.016	0.000	0.000	0.000	0.000
171	A	519	LEU	0	0.028	0.023	26.693	-0.162	-0.162	0.000	0.000	0.000	0.000
172	A	520	ALA	0	0.035	0.022	21.932	0.143	0.143	0.000	0.000	0.000	0.000
173	A	521	ALA	0	-0.028	-0.007	20.508	-0.135	-0.135	0.000	0.000	0.000	0.000
174	A	522	GLN	0	-0.010	-0.006	15.072	0.689	0.689	0.000	0.000	0.000	0.000
175	A	523	ILE	0	-0.023	-0.008	15.079	-0.444	-0.444	0.000	0.000	0.000	0.000
176	A	524	SER	0	0.012	0.026	10.243	0.207	0.207	0.000	0.000	0.000	0.000
177	A	525	GLU	-1	-0.790	-0.898	5.439	47.094	47.094	0.000	0.000	0.000	0.000
178	A	526	ARG	1	0.883	0.938	9.818	-28.130	-28.130	0.000	0.000	0.000	0.000
179	A	527	ILE	0	-0.006	-0.001	9.613	2.422	2.422	0.000	0.000	0.000	0.000
180	A	528	ILE	0	0.000	0.003	11.610	-2.121	-2.121	0.000	0.000	0.000	0.000
181	A	529	VAL	0	-0.001	-0.001	13.113	0.487	0.487	0.000	0.000	0.000	0.000
182	A	530	ARG	1	0.919	0.950	12.934	-22.294	-22.294	0.000	0.000	0.000	0.000
183	A	531	ALA	0	0.028	0.016	17.273	-0.191	-0.191	0.000	0.000	0.000	0.000
184	A	532	SER	0	-0.006	-0.006	19.447	0.266	0.266	0.000	0.000	0.000	0.000

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