FMO DATABASE

FMODB ID: G51L1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2065867.388959
FMO2-HF: Nuclear repulsion	1989057.474415
FMO2-HF: Total energy	-76809.914544
FMO2-MP2: Total energy	-77026.84857

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.
36.191	38.556	-0.014	-0.953	-1.397	0.004

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 : -0.974 / q_NPA : -0.998

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	0.002	0.014	3.813	-2.604	-1.135	-0.021	-0.650	-0.798	0.002
4	A	545	ALA	0	0.010	-0.003	6.281	-1.828	-1.828	0.000	0.000	0.000	0.000
5	A	546	MET	0	-0.043	-0.016	7.656	-1.060	-1.060	0.000	0.000	0.000	0.000
6	A	547	CYS	0	-0.107	-0.049	8.973	-0.838	-0.838	0.000	0.000	0.000	0.000
7	A	548	HIS	0	0.031	0.005	9.168	1.670	1.670	0.000	0.000	0.000	0.000
8	A	550	GLU	-1	-0.870	-0.901	8.658	21.912	21.912	0.000	0.000	0.000	0.000
9	A	551	GLY	0	0.007	0.002	9.894	-0.794	-0.794	0.000	0.000	0.000	0.000
10	A	552	THR	0	-0.013	-0.010	8.365	2.836	2.836	0.000	0.000	0.000	0.000
11	A	553	THR	0	0.015	-0.002	10.258	-0.184	-0.184	0.000	0.000	0.000	0.000
12	A	554	VAL	0	0.000	-0.002	8.587	1.664	1.664	0.000	0.000	0.000	0.000
13	A	555	ASP	-1	-0.826	-0.877	10.922	16.318	16.318	0.000	0.000	0.000	0.000
14	A	557	THR	0	-0.050	-0.076	13.909	-1.094	-1.094	0.000	0.000	0.000	0.000
15	A	558	GLY	0	0.022	0.020	17.430	0.248	0.248	0.000	0.000	0.000	0.000
16	A	559	ARG	1	0.821	0.916	12.604	-19.374	-19.374	0.000	0.000	0.000	0.000
17	A	560	GLY	0	0.021	0.017	17.395	0.059	0.059	0.000	0.000	0.000	0.000
18	A	561	LEU	0	-0.044	-0.024	13.784	-0.219	-0.219	0.000	0.000	0.000	0.000
19	A	562	LYS	1	0.933	0.960	17.921	-13.546	-13.546	0.000	0.000	0.000	0.000
20	A	563	GLU	-1	-0.932	-0.967	15.871	16.202	16.202	0.000	0.000	0.000	0.000
21	A	564	ILE	0	-0.032	-0.013	12.902	0.564	0.564	0.000	0.000	0.000	0.000
22	A	565	PRO	0	0.032	0.015	9.704	0.054	0.054	0.000	0.000	0.000	0.000
23	A	566	ARG	1	1.011	0.980	10.487	-20.796	-20.796	0.000	0.000	0.000	0.000
24	A	567	ASP	-1	-0.968	-0.975	5.155	35.998	36.064	-0.001	-0.001	-0.063	0.000
25	A	568	ILE	0	0.029	0.027	5.311	3.419	3.419	0.000	0.000	0.000	0.000
26	A	569	PRO	0	0.045	0.020	3.704	-2.022	-1.255	0.009	-0.301	-0.475	0.002
27	A	570	LEU	0	0.010	-0.007	5.242	-6.363	-6.300	-0.001	-0.001	-0.061	0.000
28	A	571	HIS	0	-0.052	-0.044	6.761	-6.104	-6.104	0.000	0.000	0.000	0.000
29	A	572	THR	0	-0.009	0.016	7.764	-1.621	-1.621	0.000	0.000	0.000	0.000
30	A	573	THR	0	-0.025	-0.008	9.793	-1.604	-1.604	0.000	0.000	0.000	0.000
31	A	574	GLU	-1	-0.865	-0.923	13.048	15.611	15.611	0.000	0.000	0.000	0.000
32	A	575	LEU	0	0.012	0.010	11.637	1.540	1.540	0.000	0.000	0.000	0.000
33	A	576	LEU	0	-0.006	-0.006	14.316	-1.561	-1.561	0.000	0.000	0.000	0.000
34	A	577	LEU	0	0.031	0.009	13.518	0.631	0.631	0.000	0.000	0.000	0.000
35	A	578	ASN	0	0.009	0.000	17.079	-0.828	-0.828	0.000	0.000	0.000	0.000
36	A	579	ASP	-1	-0.802	-0.858	19.802	13.108	13.108	0.000	0.000	0.000	0.000
37	A	580	ASN	0	-0.044	-0.016	17.177	0.386	0.386	0.000	0.000	0.000	0.000
38	A	581	GLU	-1	-0.960	-1.005	20.888	11.586	11.586	0.000	0.000	0.000	0.000
39	A	582	LEU	0	-0.020	-0.005	17.760	-0.287	-0.287	0.000	0.000	0.000	0.000
40	A	583	GLY	0	0.034	0.040	21.598	-0.135	-0.135	0.000	0.000	0.000	0.000
41	A	584	ARG	1	0.885	0.899	23.582	-11.705	-11.705	0.000	0.000	0.000	0.000
42	A	585	ILE	0	-0.004	0.017	20.630	0.424	0.424	0.000	0.000	0.000	0.000
43	A	586	SER	0	0.048	0.012	20.052	-0.763	-0.763	0.000	0.000	0.000	0.000
44	A	587	SER	0	-0.062	-0.047	21.314	0.558	0.558	0.000	0.000	0.000	0.000
45	A	588	ASP	-1	-0.865	-0.931	17.065	16.813	16.813	0.000	0.000	0.000	0.000
46	A	589	GLY	0	-0.004	-0.009	18.778	0.416	0.416	0.000	0.000	0.000	0.000
47	A	590	LEU	0	-0.027	-0.009	11.639	0.555	0.555	0.000	0.000	0.000	0.000
48	A	591	PHE	0	0.088	0.025	14.987	0.895	0.895	0.000	0.000	0.000	0.000
49	A	592	GLY	0	-0.039	0.006	16.621	0.406	0.406	0.000	0.000	0.000	0.000
50	A	593	ARG	1	0.893	0.937	13.262	-20.438	-20.438	0.000	0.000	0.000	0.000
51	A	594	LEU	0	-0.024	-0.002	10.190	1.637	1.637	0.000	0.000	0.000	0.000
52	A	595	PRO	0	-0.011	-0.017	12.202	-1.026	-1.026	0.000	0.000	0.000	0.000
53	A	596	HIS	0	0.011	0.009	11.332	-1.861	-1.861	0.000	0.000	0.000	0.000
54	A	597	LEU	0	-0.011	0.014	13.423	-0.284	-0.284	0.000	0.000	0.000	0.000
55	A	598	VAL	0	0.034	0.009	15.172	-1.214	-1.214	0.000	0.000	0.000	0.000
56	A	599	LYS	1	0.828	0.919	17.431	-16.343	-16.343	0.000	0.000	0.000	0.000
57	A	600	LEU	0	-0.002	0.006	16.566	1.005	1.005	0.000	0.000	0.000	0.000
58	A	601	GLU	-1	-0.920	-0.969	18.373	13.272	13.272	0.000	0.000	0.000	0.000
59	A	602	LEU	0	0.033	0.011	18.427	0.552	0.552	0.000	0.000	0.000	0.000
60	A	603	LYS	1	0.921	0.962	21.389	-13.015	-13.015	0.000	0.000	0.000	0.000
61	A	604	ARG	1	0.775	0.858	23.493	-11.283	-11.283	0.000	0.000	0.000	0.000
62	A	605	ASN	0	0.048	0.007	20.712	0.447	0.447	0.000	0.000	0.000	0.000
63	A	606	GLN	0	-0.066	-0.033	24.542	-0.484	-0.484	0.000	0.000	0.000	0.000
64	A	607	LEU	0	-0.007	0.036	23.174	-0.168	-0.168	0.000	0.000	0.000	0.000
65	A	608	THR	0	-0.022	-0.012	27.118	-0.400	-0.400	0.000	0.000	0.000	0.000
66	A	609	GLY	0	0.009	-0.006	28.494	-0.312	-0.312	0.000	0.000	0.000	0.000
67	A	610	ILE	0	-0.033	-0.016	24.698	0.384	0.384	0.000	0.000	0.000	0.000
68	A	611	GLU	-1	-0.883	-0.927	24.613	11.592	11.592	0.000	0.000	0.000	0.000
69	A	612	PRO	0	-0.002	-0.016	26.370	0.190	0.190	0.000	0.000	0.000	0.000
70	A	613	ASN	0	-0.007	0.000	26.583	0.072	0.072	0.000	0.000	0.000	0.000
71	A	614	ALA	0	0.052	0.043	22.295	0.369	0.369	0.000	0.000	0.000	0.000
72	A	615	PHE	0	-0.036	-0.026	20.825	0.692	0.692	0.000	0.000	0.000	0.000
73	A	616	GLU	-1	-0.871	-0.940	23.073	11.464	11.464	0.000	0.000	0.000	0.000
74	A	617	GLY	0	0.001	-0.007	21.712	0.582	0.582	0.000	0.000	0.000	0.000
75	A	618	ALA	0	-0.022	-0.016	19.891	0.680	0.680	0.000	0.000	0.000	0.000
76	A	619	SER	0	-0.035	-0.010	20.808	-0.068	-0.068	0.000	0.000	0.000	0.000
77	A	620	HIS	0	0.009	0.006	17.142	-0.879	-0.879	0.000	0.000	0.000	0.000
78	A	621	ILE	0	-0.010	0.006	18.711	-0.168	-0.168	0.000	0.000	0.000	0.000
79	A	622	GLN	0	-0.069	-0.051	20.727	-0.328	-0.328	0.000	0.000	0.000	0.000
80	A	623	GLU	-1	-0.917	-0.966	22.060	12.372	12.372	0.000	0.000	0.000	0.000
81	A	624	LEU	0	0.021	0.016	21.886	0.590	0.590	0.000	0.000	0.000	0.000
82	A	625	GLN	0	-0.005	-0.002	23.030	-1.058	-1.058	0.000	0.000	0.000	0.000
83	A	626	LEU	0	0.042	0.007	23.816	0.360	0.360	0.000	0.000	0.000	0.000
84	A	627	GLY	0	-0.019	0.019	26.243	-0.326	-0.326	0.000	0.000	0.000	0.000
85	A	628	GLU	-1	-0.855	-0.928	27.605	10.855	10.855	0.000	0.000	0.000	0.000
86	A	629	ASN	0	-0.068	-0.049	25.643	0.414	0.414	0.000	0.000	0.000	0.000
87	A	630	LYS	1	0.931	0.963	29.406	-9.898	-9.898	0.000	0.000	0.000	0.000
88	A	631	ILE	0	0.016	0.015	28.119	-0.137	-0.137	0.000	0.000	0.000	0.000
89	A	632	LYS	1	0.982	0.973	32.361	-8.535	-8.535	0.000	0.000	0.000	0.000
90	A	633	GLU	-1	-0.869	-0.949	34.975	7.971	7.971	0.000	0.000	0.000	0.000
91	A	634	ILE	0	0.000	-0.004	33.114	0.301	0.301	0.000	0.000	0.000	0.000
92	A	635	SER	0	0.055	0.001	32.753	-0.282	-0.282	0.000	0.000	0.000	0.000
93	A	636	ASN	0	0.010	0.021	34.028	0.276	0.276	0.000	0.000	0.000	0.000
94	A	637	LYS	1	0.946	0.980	31.307	-8.863	-8.863	0.000	0.000	0.000	0.000
95	A	638	MET	0	-0.015	0.009	29.008	0.193	0.193	0.000	0.000	0.000	0.000
96	A	639	PHE	0	0.042	0.009	27.375	0.346	0.346	0.000	0.000	0.000	0.000
97	A	640	LEU	0	-0.027	-0.007	28.313	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	641	GLY	0	0.075	0.039	25.891	0.346	0.346	0.000	0.000	0.000	0.000
99	A	642	LEU	0	-0.034	-0.002	23.093	0.262	0.262	0.000	0.000	0.000	0.000
100	A	643	HIS	0	-0.002	-0.005	26.173	-0.047	-0.047	0.000	0.000	0.000	0.000
101	A	644	GLN	0	0.004	0.002	24.783	-0.755	-0.755	0.000	0.000	0.000	0.000
102	A	645	LEU	0	-0.026	0.018	24.409	0.097	0.097	0.000	0.000	0.000	0.000
103	A	646	LYS	1	0.888	0.942	26.396	-11.230	-11.230	0.000	0.000	0.000	0.000
104	A	647	THR	0	0.022	-0.006	26.683	-0.652	-0.652	0.000	0.000	0.000	0.000
105	A	648	LEU	0	0.038	0.033	26.836	0.399	0.399	0.000	0.000	0.000	0.000
106	A	649	ASN	0	-0.027	-0.018	27.872	-0.728	-0.728	0.000	0.000	0.000	0.000
107	A	650	LEU	0	0.039	0.007	28.643	0.280	0.280	0.000	0.000	0.000	0.000
108	A	651	TYR	0	-0.033	-0.012	31.163	-0.316	-0.316	0.000	0.000	0.000	0.000
109	A	652	ASP	-1	-0.892	-0.972	31.918	9.206	9.206	0.000	0.000	0.000	0.000
110	A	653	ASN	0	-0.007	0.023	29.690	0.271	0.271	0.000	0.000	0.000	0.000
111	A	654	GLN	0	-0.038	-0.041	33.568	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	655	ILE	0	-0.021	-0.001	33.134	-0.160	-0.160	0.000	0.000	0.000	0.000
113	A	656	SER	0	0.022	0.009	37.081	-0.203	-0.203	0.000	0.000	0.000	0.000
114	A	733	CYS	0	-0.055	0.034	39.605	-0.112	-0.112	0.000	0.000	0.000	0.000
115	A	658	VAL	0	0.019	-0.002	37.194	0.241	0.241	0.000	0.000	0.000	0.000
116	A	659	MET	0	0.002	0.017	37.046	-0.194	-0.194	0.000	0.000	0.000	0.000
117	A	660	PRO	0	0.025	-0.009	38.897	0.146	0.146	0.000	0.000	0.000	0.000
118	A	661	GLY	0	0.035	0.011	38.832	0.070	0.070	0.000	0.000	0.000	0.000
119	A	662	SER	0	-0.023	-0.049	34.963	0.126	0.126	0.000	0.000	0.000	0.000
120	A	663	PHE	0	-0.013	-0.010	32.765	0.255	0.255	0.000	0.000	0.000	0.000
121	A	664	GLU	-1	-0.984	-0.976	34.703	8.558	8.558	0.000	0.000	0.000	0.000
122	A	665	HIS	0	0.059	0.034	30.442	0.257	0.257	0.000	0.000	0.000	0.000
123	A	666	LEU	0	-0.040	-0.003	29.044	0.346	0.346	0.000	0.000	0.000	0.000
124	A	667	ASN	0	0.025	-0.002	31.767	-0.290	-0.290	0.000	0.000	0.000	0.000
125	A	668	SER	0	-0.050	-0.031	29.368	-0.331	-0.331	0.000	0.000	0.000	0.000
126	A	669	LEU	0	-0.045	0.000	30.168	0.005	0.005	0.000	0.000	0.000	0.000
127	A	670	THR	0	-0.070	-0.042	31.414	-0.281	-0.281	0.000	0.000	0.000	0.000
128	A	671	SER	0	-0.025	-0.011	31.007	-0.336	-0.336	0.000	0.000	0.000	0.000
129	A	672	LEU	0	0.042	0.021	31.608	0.272	0.272	0.000	0.000	0.000	0.000
130	A	673	ASN	0	-0.050	-0.014	32.384	-0.491	-0.491	0.000	0.000	0.000	0.000
131	A	674	LEU	0	0.033	-0.004	33.497	0.174	0.174	0.000	0.000	0.000	0.000
132	A	675	ALA	0	0.051	0.027	36.181	-0.230	-0.230	0.000	0.000	0.000	0.000
133	A	676	SER	0	-0.027	-0.011	36.465	0.129	0.129	0.000	0.000	0.000	0.000
134	A	677	ASN	0	0.030	0.024	34.668	0.113	0.113	0.000	0.000	0.000	0.000
135	A	678	PRO	0	-0.013	0.013	38.708	-0.201	-0.201	0.000	0.000	0.000	0.000
136	A	679	PHE	0	-0.001	0.012	37.779	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	680	ASN	0	-0.008	-0.029	42.654	-0.303	-0.303	0.000	0.000	0.000	0.000
138	A	681	CYS	0	-0.080	-0.022	43.513	0.175	0.175	0.000	0.000	0.000	0.000
139	A	682	ASN	0	0.054	0.030	47.714	-0.104	-0.104	0.000	0.000	0.000	0.000
140	A	683	CYS	0	-0.029	-0.033	49.091	0.066	0.066	0.000	0.000	0.000	0.000
141	A	684	HIS	0	-0.003	0.006	45.454	0.064	0.064	0.000	0.000	0.000	0.000
142	A	685	LEU	0	-0.065	-0.017	41.705	0.165	0.165	0.000	0.000	0.000	0.000
143	A	686	ALA	0	0.034	0.010	45.480	0.041	0.041	0.000	0.000	0.000	0.000
144	A	687	TRP	0	-0.029	-0.004	39.238	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	688	PHE	0	0.016	-0.003	38.524	0.068	0.068	0.000	0.000	0.000	0.000
146	A	689	ALA	0	0.050	0.034	43.227	0.109	0.109	0.000	0.000	0.000	0.000
147	A	690	GLU	-1	-0.850	-0.962	45.395	6.497	6.497	0.000	0.000	0.000	0.000
148	A	691	TRP	0	-0.013	0.000	36.164	0.018	0.018	0.000	0.000	0.000	0.000
149	A	692	LEU	0	-0.007	-0.005	39.568	0.137	0.137	0.000	0.000	0.000	0.000
150	A	693	ARG	1	0.817	0.910	42.196	-6.460	-6.460	0.000	0.000	0.000	0.000
151	A	694	LYS	1	0.954	1.007	43.041	-7.224	-7.224	0.000	0.000	0.000	0.000
152	A	695	LYS	1	0.877	0.948	35.183	-8.850	-8.850	0.000	0.000	0.000	0.000
153	A	696	SER	0	-0.037	-0.011	40.413	0.004	0.004	0.000	0.000	0.000	0.000
154	A	697	LEU	0	0.042	0.022	36.141	0.197	0.197	0.000	0.000	0.000	0.000
155	A	698	ASN	0	-0.030	-0.006	35.998	-0.331	-0.331	0.000	0.000	0.000	0.000
156	A	699	GLY	0	-0.001	-0.018	39.625	-0.111	-0.111	0.000	0.000	0.000	0.000
157	A	700	GLY	0	0.048	0.024	37.412	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	701	ALA	0	-0.030	-0.016	38.031	0.105	0.105	0.000	0.000	0.000	0.000
159	A	702	ALA	0	0.003	0.017	39.655	-0.048	-0.048	0.000	0.000	0.000	0.000
160	A	703	ARG	1	0.917	0.944	41.046	-7.164	-7.164	0.000	0.000	0.000	0.000
161	A	705	GLY	0	0.012	-0.002	44.870	-0.062	-0.062	0.000	0.000	0.000	0.000
162	A	706	ALA	0	0.008	-0.001	45.860	0.026	0.026	0.000	0.000	0.000	0.000
163	A	707	PRO	0	0.010	0.023	48.208	-0.137	-0.137	0.000	0.000	0.000	0.000
164	A	708	SER	0	0.012	-0.008	51.464	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	709	LYS	1	0.898	0.954	53.341	-5.746	-5.746	0.000	0.000	0.000	0.000
166	A	710	VAL	0	0.053	0.020	50.123	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	711	ARG	1	0.976	0.991	48.213	-6.264	-6.264	0.000	0.000	0.000	0.000
168	A	712	ASP	-1	-0.873	-0.944	46.839	6.656	6.656	0.000	0.000	0.000	0.000
169	A	713	VAL	0	-0.052	-0.006	48.141	0.050	0.050	0.000	0.000	0.000	0.000
170	A	714	GLN	0	-0.014	-0.010	45.440	0.243	0.243	0.000	0.000	0.000	0.000
171	A	715	ILE	0	0.046	0.021	43.192	-0.121	-0.121	0.000	0.000	0.000	0.000
172	A	716	LYS	1	0.936	0.958	44.233	-7.055	-7.055	0.000	0.000	0.000	0.000
173	A	717	ASP	-1	-0.976	-0.989	46.717	6.487	6.487	0.000	0.000	0.000	0.000
174	A	718	LEU	0	-0.004	0.002	49.600	-0.164	-0.164	0.000	0.000	0.000	0.000
175	A	719	PRO	0	0.016	0.033	50.705	0.124	0.124	0.000	0.000	0.000	0.000
176	A	720	HIS	0	0.072	0.022	50.829	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	721	SER	0	-0.004	-0.010	52.231	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	722	GLU	-1	-0.951	-0.982	54.002	5.485	5.485	0.000	0.000	0.000	0.000
179	A	723	PHE	0	-0.117	-0.041	47.212	0.060	0.060	0.000	0.000	0.000	0.000
180	A	724	LYS	1	0.949	0.981	52.102	-5.557	-5.557	0.000	0.000	0.000	0.000
181	A	726	SER	0	0.011	-0.026	53.275	-0.100	-0.100	0.000	0.000	0.000	0.000
182	A	727	SER	0	0.003	0.011	56.205	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	728	GLU	-1	-0.844	-0.894	54.893	5.719	5.719	0.000	0.000	0.000	0.000
184	A	729	ASN	0	-0.101	-0.062	51.291	0.176	0.176	0.000	0.000	0.000	0.000
185	A	730	SER	0	-0.038	-0.035	51.048	0.118	0.118	0.000	0.000	0.000	0.000
186	A	731	GLU	-1	-0.872	-0.945	47.069	6.622	6.622	0.000	0.000	0.000	0.000
187	A	732	GLY	0	0.023	-0.003	45.019	-0.023	-0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:542:ASP)