FMO DATABASE

FMODB ID: NN4VQ

Calculation Name: 1W8A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1W8A

Chain ID: A

ChEMBL ID:

UniProt ID: P24014

Base Structure: X-ray

Registration Date: 2023-09-24

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	187
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2069968.95225
FMO2-HF: Nuclear repulsion	1993156.974464
FMO2-HF: Total energy	-76811.977786
FMO2-MP2: Total energy	-77028.750312

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:542:ASP)

Summations of interaction energy for fragment #1(A:542:ASP)

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.
23.466	28.391	1.054	-2.685	-3.295	0.026

Interaction energy analysis for fragmet #1(A:542:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.944 / q_NPA : -0.987

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	544	PRO	0	0.004	0.003	3.871	-2.020	-0.582	-0.016	-0.669	-0.754	0.002
4	A	545	ALA	0	0.001	0.003	6.354	-2.361	-2.361	0.000	0.000	0.000	0.000
5	A	546	MET	0	-0.034	-0.001	7.925	-1.513	-1.513	0.000	0.000	0.000	0.000
6	A	547	CYS	0	-0.090	-0.045	9.078	-0.755	-0.755	0.000	0.000	0.000	0.000
7	A	548	HIS	0	-0.007	-0.022	9.232	1.459	1.459	0.000	0.000	0.000	0.000
8	A	550	GLU	-1	-0.828	-0.882	8.362	21.735	21.735	0.000	0.000	0.000	0.000
9	A	551	GLY	0	0.001	0.001	8.810	-1.131	-1.131	0.000	0.000	0.000	0.000
10	A	552	THR	0	-0.005	-0.009	7.889	3.178	3.178	0.000	0.000	0.000	0.000
11	A	553	THR	0	-0.050	-0.038	10.091	0.071	0.071	0.000	0.000	0.000	0.000
12	A	554	VAL	0	-0.013	-0.021	7.854	1.111	1.111	0.000	0.000	0.000	0.000
13	A	555	ASP	-1	-0.777	-0.848	11.095	17.237	17.237	0.000	0.000	0.000	0.000
14	A	557	THR	0	-0.028	-0.028	13.907	-1.277	-1.277	0.000	0.000	0.000	0.000
15	A	558	GLY	0	0.029	0.015	17.519	0.285	0.285	0.000	0.000	0.000	0.000
16	A	559	ARG	1	0.724	0.846	12.685	-19.880	-19.880	0.000	0.000	0.000	0.000
17	A	560	GLY	0	0.025	0.030	17.628	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	561	LEU	0	-0.034	-0.019	13.751	-0.203	-0.203	0.000	0.000	0.000	0.000
19	A	562	LYS	1	0.841	0.887	17.904	-13.988	-13.988	0.000	0.000	0.000	0.000
20	A	563	GLU	-1	-0.946	-0.970	15.880	16.383	16.383	0.000	0.000	0.000	0.000
21	A	564	ILE	0	-0.012	-0.008	12.957	0.399	0.399	0.000	0.000	0.000	0.000
22	A	565	PRO	0	0.029	0.013	9.744	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	566	ARG	1	0.963	0.966	10.442	-20.599	-20.599	0.000	0.000	0.000	0.000
24	A	567	ASP	-1	-0.870	-0.940	5.211	33.884	33.884	0.000	0.000	0.000	0.000
25	A	568	ILE	0	0.001	0.003	4.793	6.051	6.070	-0.001	-0.003	-0.015	0.000
26	A	569	PRO	0	0.047	0.029	2.632	-8.006	-4.715	1.068	-1.958	-2.401	0.024
27	A	570	LEU	0	-0.020	-0.021	4.151	-9.450	-9.273	0.003	-0.055	-0.125	0.000
28	A	571	HIS	0	-0.019	-0.017	6.185	-8.690	-8.690	0.000	0.000	0.000	0.000
29	A	572	THR	0	-0.021	0.006	7.282	-1.618	-1.618	0.000	0.000	0.000	0.000
30	A	573	THR	0	-0.013	-0.019	9.243	-2.236	-2.236	0.000	0.000	0.000	0.000
31	A	574	GLU	-1	-0.839	-0.896	12.577	15.985	15.985	0.000	0.000	0.000	0.000
32	A	575	LEU	0	0.011	0.006	11.101	1.852	1.852	0.000	0.000	0.000	0.000
33	A	576	LEU	0	-0.022	-0.008	13.784	-1.739	-1.739	0.000	0.000	0.000	0.000
34	A	577	LEU	0	0.073	0.016	14.094	0.580	0.580	0.000	0.000	0.000	0.000
35	A	578	ASN	0	-0.024	-0.006	17.192	-0.927	-0.927	0.000	0.000	0.000	0.000
36	A	579	ASP	-1	-0.820	-0.872	20.025	13.309	13.309	0.000	0.000	0.000	0.000
37	A	580	ASN	0	-0.032	-0.023	17.378	0.298	0.298	0.000	0.000	0.000	0.000
38	A	581	GLU	-1	-0.886	-0.945	21.186	11.951	11.951	0.000	0.000	0.000	0.000
39	A	582	LEU	0	0.006	0.016	17.807	-0.212	-0.212	0.000	0.000	0.000	0.000
40	A	583	GLY	0	0.025	0.042	21.765	-0.188	-0.188	0.000	0.000	0.000	0.000
41	A	584	ARG	1	0.781	0.852	24.024	-12.231	-12.231	0.000	0.000	0.000	0.000
42	A	585	ILE	0	0.029	0.032	20.673	0.492	0.492	0.000	0.000	0.000	0.000
43	A	586	SER	0	0.025	0.002	20.237	-0.741	-0.741	0.000	0.000	0.000	0.000
44	A	587	SER	0	-0.053	-0.051	20.987	0.708	0.708	0.000	0.000	0.000	0.000
45	A	588	ASP	-1	-0.750	-0.865	16.130	18.565	18.565	0.000	0.000	0.000	0.000
46	A	589	GLY	0	0.014	0.008	18.496	0.177	0.177	0.000	0.000	0.000	0.000
47	A	590	LEU	0	-0.031	-0.025	10.921	0.436	0.436	0.000	0.000	0.000	0.000
48	A	591	PHE	0	0.031	0.005	13.925	1.036	1.036	0.000	0.000	0.000	0.000
49	A	592	GLY	0	-0.002	0.012	16.041	0.168	0.168	0.000	0.000	0.000	0.000
50	A	593	ARG	1	0.759	0.877	12.196	-20.979	-20.979	0.000	0.000	0.000	0.000
51	A	594	LEU	0	-0.002	0.004	8.918	2.034	2.034	0.000	0.000	0.000	0.000
52	A	595	PRO	0	0.014	0.000	11.404	-0.883	-0.883	0.000	0.000	0.000	0.000
53	A	596	HIS	0	0.015	0.009	10.882	-2.023	-2.023	0.000	0.000	0.000	0.000
54	A	597	LEU	0	-0.052	0.011	12.925	-0.651	-0.651	0.000	0.000	0.000	0.000
55	A	598	VAL	0	0.042	0.014	14.336	-1.375	-1.375	0.000	0.000	0.000	0.000
56	A	599	LYS	1	0.798	0.891	16.872	-16.829	-16.829	0.000	0.000	0.000	0.000
57	A	600	LEU	0	0.019	0.017	16.009	1.083	1.083	0.000	0.000	0.000	0.000
58	A	601	GLU	-1	-0.847	-0.887	18.016	13.457	13.457	0.000	0.000	0.000	0.000
59	A	602	LEU	0	0.032	0.011	18.351	0.676	0.676	0.000	0.000	0.000	0.000
60	A	603	LYS	1	0.912	0.959	21.429	-13.567	-13.567	0.000	0.000	0.000	0.000
61	A	604	ARG	1	0.767	0.833	23.598	-11.358	-11.358	0.000	0.000	0.000	0.000
62	A	605	ASN	0	-0.008	-0.027	20.721	0.549	0.549	0.000	0.000	0.000	0.000
63	A	606	GLN	0	-0.016	-0.005	24.273	-0.501	-0.501	0.000	0.000	0.000	0.000
64	A	607	LEU	0	0.005	0.014	22.806	-0.251	-0.251	0.000	0.000	0.000	0.000
65	A	608	THR	0	-0.014	-0.023	26.916	-0.392	-0.392	0.000	0.000	0.000	0.000
66	A	609	GLY	0	-0.018	-0.016	28.246	-0.421	-0.421	0.000	0.000	0.000	0.000
67	A	610	ILE	0	-0.017	-0.010	24.526	0.436	0.436	0.000	0.000	0.000	0.000
68	A	611	GLU	-1	-0.803	-0.872	24.606	12.017	12.017	0.000	0.000	0.000	0.000
69	A	612	PRO	0	-0.002	-0.015	26.117	0.217	0.217	0.000	0.000	0.000	0.000
70	A	613	ASN	0	0.012	0.001	25.829	0.033	0.033	0.000	0.000	0.000	0.000
71	A	614	ALA	0	0.030	0.038	21.880	0.402	0.402	0.000	0.000	0.000	0.000
72	A	615	PHE	0	-0.016	-0.017	19.941	0.730	0.730	0.000	0.000	0.000	0.000
73	A	616	GLU	-1	-0.836	-0.919	21.920	12.197	12.197	0.000	0.000	0.000	0.000
74	A	617	GLY	0	-0.038	-0.025	20.741	0.701	0.701	0.000	0.000	0.000	0.000
75	A	618	ALA	0	-0.025	-0.018	18.611	0.647	0.647	0.000	0.000	0.000	0.000
76	A	619	SER	0	-0.028	-0.008	19.604	0.112	0.112	0.000	0.000	0.000	0.000
77	A	620	HIS	0	-0.012	0.001	16.005	-1.108	-1.108	0.000	0.000	0.000	0.000
78	A	621	ILE	0	-0.033	-0.005	17.513	0.002	0.002	0.000	0.000	0.000	0.000
79	A	622	GLN	0	-0.055	-0.035	19.893	-0.734	-0.734	0.000	0.000	0.000	0.000
80	A	623	GLU	-1	-0.860	-0.922	21.363	12.056	12.056	0.000	0.000	0.000	0.000
81	A	624	LEU	0	0.021	0.015	21.126	0.699	0.699	0.000	0.000	0.000	0.000
82	A	625	GLN	0	-0.037	-0.033	22.361	-1.128	-1.128	0.000	0.000	0.000	0.000
83	A	626	LEU	0	0.044	0.011	23.219	0.413	0.413	0.000	0.000	0.000	0.000
84	A	627	GLY	0	0.007	0.014	25.754	-0.324	-0.324	0.000	0.000	0.000	0.000
85	A	628	GLU	-1	-0.866	-0.923	27.630	11.424	11.424	0.000	0.000	0.000	0.000
86	A	629	ASN	0	-0.074	-0.043	25.303	0.348	0.348	0.000	0.000	0.000	0.000
87	A	630	LYS	1	0.886	0.932	29.540	-10.112	-10.112	0.000	0.000	0.000	0.000
88	A	631	ILE	0	0.025	0.030	27.766	-0.205	-0.205	0.000	0.000	0.000	0.000
89	A	632	LYS	1	0.974	0.973	32.031	-8.927	-8.927	0.000	0.000	0.000	0.000
90	A	633	GLU	-1	-0.828	-0.908	34.685	8.065	8.065	0.000	0.000	0.000	0.000
91	A	634	ILE	0	-0.001	-0.004	31.998	0.321	0.321	0.000	0.000	0.000	0.000
92	A	635	SER	0	0.076	0.024	32.510	-0.186	-0.186	0.000	0.000	0.000	0.000
93	A	636	ASN	0	-0.044	-0.043	32.831	0.407	0.407	0.000	0.000	0.000	0.000
94	A	637	LYS	1	0.922	0.949	30.186	-9.116	-9.116	0.000	0.000	0.000	0.000
95	A	638	MET	0	-0.038	0.016	28.405	0.299	0.299	0.000	0.000	0.000	0.000
96	A	639	PHE	0	0.057	0.003	26.127	0.352	0.352	0.000	0.000	0.000	0.000
97	A	640	LEU	0	-0.034	-0.004	27.110	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	641	GLY	0	0.086	0.039	24.419	0.370	0.370	0.000	0.000	0.000	0.000
99	A	642	LEU	0	-0.024	0.004	21.836	0.165	0.165	0.000	0.000	0.000	0.000
100	A	643	HIS	0	-0.004	-0.015	24.878	-0.037	-0.037	0.000	0.000	0.000	0.000
101	A	644	GLN	0	-0.012	0.007	23.853	-0.813	-0.813	0.000	0.000	0.000	0.000
102	A	645	LEU	0	0.007	0.018	23.712	0.127	0.127	0.000	0.000	0.000	0.000
103	A	646	LYS	1	0.849	0.912	25.648	-11.295	-11.295	0.000	0.000	0.000	0.000
104	A	647	THR	0	-0.002	-0.014	25.862	-0.685	-0.685	0.000	0.000	0.000	0.000
105	A	648	LEU	0	0.012	0.015	26.028	0.443	0.443	0.000	0.000	0.000	0.000
106	A	649	ASN	0	-0.032	-0.032	27.112	-0.856	-0.856	0.000	0.000	0.000	0.000
107	A	650	LEU	0	0.029	0.002	27.866	0.354	0.354	0.000	0.000	0.000	0.000
108	A	651	TYR	0	-0.024	-0.006	30.514	-0.247	-0.247	0.000	0.000	0.000	0.000
109	A	652	ASP	-1	-0.801	-0.881	31.764	9.086	9.086	0.000	0.000	0.000	0.000
110	A	653	ASN	0	-0.036	-0.001	29.650	0.385	0.385	0.000	0.000	0.000	0.000
111	A	654	GLN	0	-0.018	-0.019	33.654	-0.151	-0.151	0.000	0.000	0.000	0.000
112	A	655	ILE	0	-0.039	-0.003	32.454	-0.182	-0.182	0.000	0.000	0.000	0.000
113	A	656	SER	0	0.035	0.022	36.658	-0.207	-0.207	0.000	0.000	0.000	0.000
114	A	733	CYS	0	-0.132	-0.052	38.872	-0.212	-0.212	0.000	0.000	0.000	0.000
115	A	658	VAL	0	0.022	0.003	35.964	0.263	0.263	0.000	0.000	0.000	0.000
116	A	659	MET	0	0.043	0.062	36.759	-0.165	-0.165	0.000	0.000	0.000	0.000
117	A	660	PRO	0	0.010	-0.004	37.873	0.166	0.166	0.000	0.000	0.000	0.000
118	A	661	GLY	0	0.106	0.054	37.355	0.070	0.070	0.000	0.000	0.000	0.000
119	A	662	SER	0	-0.052	-0.051	33.729	0.139	0.139	0.000	0.000	0.000	0.000
120	A	663	PHE	0	-0.017	-0.005	31.681	0.282	0.282	0.000	0.000	0.000	0.000
121	A	664	GLU	-1	-0.972	-0.978	33.664	8.533	8.533	0.000	0.000	0.000	0.000
122	A	665	HIS	0	0.066	0.033	28.487	0.211	0.211	0.000	0.000	0.000	0.000
123	A	666	LEU	0	-0.015	0.010	27.873	0.316	0.316	0.000	0.000	0.000	0.000
124	A	667	ASN	0	0.018	0.003	30.650	-0.358	-0.358	0.000	0.000	0.000	0.000
125	A	668	SER	0	-0.019	-0.015	28.477	-0.373	-0.373	0.000	0.000	0.000	0.000
126	A	669	LEU	0	-0.030	0.010	29.414	0.042	0.042	0.000	0.000	0.000	0.000
127	A	670	THR	0	-0.032	-0.026	30.648	-0.313	-0.313	0.000	0.000	0.000	0.000
128	A	671	SER	0	-0.027	0.000	30.121	-0.362	-0.362	0.000	0.000	0.000	0.000
129	A	672	LEU	0	0.030	0.011	30.726	0.275	0.275	0.000	0.000	0.000	0.000
130	A	673	ASN	0	-0.043	-0.013	31.789	-0.538	-0.538	0.000	0.000	0.000	0.000
131	A	674	LEU	0	0.049	0.013	32.595	0.245	0.245	0.000	0.000	0.000	0.000
132	A	675	ALA	0	0.029	0.022	35.347	-0.226	-0.226	0.000	0.000	0.000	0.000
133	A	676	SER	0	-0.033	-0.053	36.330	0.164	0.164	0.000	0.000	0.000	0.000
134	A	677	ASN	0	-0.040	-0.005	34.256	0.017	0.017	0.000	0.000	0.000	0.000
135	A	678	PRO	0	0.012	0.015	38.264	-0.200	-0.200	0.000	0.000	0.000	0.000
136	A	679	PHE	0	-0.018	-0.015	37.230	-0.088	-0.088	0.000	0.000	0.000	0.000
137	A	680	ASN	0	0.042	0.009	42.418	-0.326	-0.326	0.000	0.000	0.000	0.000
138	A	681	CYS	0	-0.051	-0.009	43.101	0.183	0.183	0.000	0.000	0.000	0.000
139	A	682	ASN	0	0.040	0.011	47.205	-0.182	-0.182	0.000	0.000	0.000	0.000
140	A	683	CYS	0	0.009	0.009	47.986	0.102	0.102	0.000	0.000	0.000	0.000
141	A	684	HIS	0	-0.021	-0.019	44.712	0.089	0.089	0.000	0.000	0.000	0.000
142	A	685	LEU	0	-0.056	-0.019	41.110	0.198	0.198	0.000	0.000	0.000	0.000
143	A	686	ALA	0	0.027	0.009	44.632	0.068	0.068	0.000	0.000	0.000	0.000
144	A	687	TRP	0	-0.037	-0.029	37.898	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	688	PHE	0	0.025	0.012	37.501	0.099	0.099	0.000	0.000	0.000	0.000
146	A	689	ALA	0	0.050	0.030	42.205	0.112	0.112	0.000	0.000	0.000	0.000
147	A	690	GLU	-1	-0.805	-0.905	44.741	6.579	6.579	0.000	0.000	0.000	0.000
148	A	691	TRP	0	-0.024	-0.012	35.081	0.034	0.034	0.000	0.000	0.000	0.000
149	A	692	LEU	0	-0.027	-0.013	38.377	0.114	0.114	0.000	0.000	0.000	0.000
150	A	693	ARG	1	0.750	0.843	41.194	-6.584	-6.584	0.000	0.000	0.000	0.000
151	A	694	LYS	1	0.943	0.990	42.474	-7.310	-7.310	0.000	0.000	0.000	0.000
152	A	695	LYS	1	0.851	0.899	34.190	-9.108	-9.108	0.000	0.000	0.000	0.000
153	A	696	SER	0	-0.065	-0.009	38.781	0.099	0.099	0.000	0.000	0.000	0.000
154	A	697	LEU	0	0.040	0.035	34.846	0.159	0.159	0.000	0.000	0.000	0.000
155	A	698	ASN	0	0.037	0.018	35.596	-0.382	-0.382	0.000	0.000	0.000	0.000
156	A	699	GLY	0	-0.027	-0.042	38.990	-0.048	-0.048	0.000	0.000	0.000	0.000
157	A	700	GLY	0	0.007	0.015	36.444	-0.058	-0.058	0.000	0.000	0.000	0.000
158	A	701	ALA	0	-0.007	-0.010	37.093	0.138	0.138	0.000	0.000	0.000	0.000
159	A	702	ALA	0	-0.005	0.024	38.776	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	703	ARG	1	0.900	0.920	40.259	-7.324	-7.324	0.000	0.000	0.000	0.000
161	A	705	GLY	0	0.040	0.010	44.388	-0.065	-0.065	0.000	0.000	0.000	0.000
162	A	706	ALA	0	-0.027	-0.005	45.398	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	707	PRO	0	0.028	0.020	47.744	-0.126	-0.126	0.000	0.000	0.000	0.000
164	A	708	SER	0	0.013	-0.001	50.939	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	709	LYS	1	0.822	0.902	52.937	-5.789	-5.789	0.000	0.000	0.000	0.000
166	A	710	VAL	0	0.019	0.011	50.238	-0.063	-0.063	0.000	0.000	0.000	0.000
167	A	711	ARG	1	0.839	0.910	48.022	-6.428	-6.428	0.000	0.000	0.000	0.000
168	A	712	ASP	-1	-0.805	-0.878	46.648	6.635	6.635	0.000	0.000	0.000	0.000
169	A	713	VAL	0	-0.007	0.009	47.229	0.084	0.084	0.000	0.000	0.000	0.000
170	A	714	GLN	0	-0.028	-0.027	44.015	0.309	0.309	0.000	0.000	0.000	0.000
171	A	715	ILE	0	0.010	-0.002	41.858	-0.142	-0.142	0.000	0.000	0.000	0.000
172	A	716	LYS	1	0.882	0.928	43.332	-7.192	-7.192	0.000	0.000	0.000	0.000
173	A	717	ASP	-1	-0.852	-0.893	45.620	6.696	6.696	0.000	0.000	0.000	0.000
174	A	718	LEU	0	0.020	0.023	48.869	-0.171	-0.171	0.000	0.000	0.000	0.000
175	A	719	PRO	0	0.025	0.029	49.689	0.141	0.141	0.000	0.000	0.000	0.000
176	A	720	HIS	0	0.070	0.017	49.968	-0.046	-0.046	0.000	0.000	0.000	0.000
177	A	721	SER	0	-0.030	-0.027	51.287	0.004	0.004	0.000	0.000	0.000	0.000
178	A	722	GLU	-1	-0.821	-0.883	53.126	5.564	5.564	0.000	0.000	0.000	0.000
179	A	723	PHE	0	-0.067	-0.006	46.016	0.062	0.062	0.000	0.000	0.000	0.000
180	A	724	LYS	1	0.803	0.881	50.990	-5.657	-5.657	0.000	0.000	0.000	0.000
181	A	726	SER	0	0.031	-0.008	52.979	-0.109	-0.109	0.000	0.000	0.000	0.000
182	A	727	SER	0	-0.014	-0.019	55.738	0.028	0.028	0.000	0.000	0.000	0.000
183	A	728	GLU	-1	-0.794	-0.841	54.598	5.816	5.816	0.000	0.000	0.000	0.000
184	A	729	ASN	0	-0.070	-0.051	51.252	0.177	0.177	0.000	0.000	0.000	0.000
185	A	730	SER	0	-0.040	-0.036	51.193	0.094	0.094	0.000	0.000	0.000	0.000
186	A	731	GLU	-1	-0.881	-0.941	47.292	6.622	6.622	0.000	0.000	0.000	0.000
187	A	732	GLY	0	-0.003	-0.012	44.712	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:542:ASP)