FMO DATABASE

FMODB ID: 1N1GZ

Calculation Name: 1SUU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SUU

Chain ID: A

ChEMBL ID:

UniProt ID: O51396

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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4365333.841434
FMO2-HF: Nuclear repulsion	4250884.585114
FMO2-HF: Total energy	-114449.256321
FMO2-MP2: Total energy	-114785.749416

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:506:GLU)

Summations of interaction energy for fragment #1(A:506: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.
-78.723	-75.767	3.559	-2.417	-4.096	0.004

Interaction energy analysis for fragmet #1(A:506:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.923 / q_NPA : -0.954

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	508	ILE	0	-0.020	-0.021	3.672	-4.573	-2.682	0.002	-0.829	-1.063	0.003
4	A	509	VAL	0	-0.004	-0.006	6.124	-0.777	-0.777	0.000	0.000	0.000	0.000
5	A	510	VAL	0	-0.026	-0.008	9.790	-0.534	-0.534	0.000	0.000	0.000	0.000
6	A	511	MET	0	-0.011	-0.023	12.062	-0.888	-0.888	0.000	0.000	0.000	0.000
7	A	512	LEU	0	0.025	0.017	15.642	0.086	0.086	0.000	0.000	0.000	0.000
8	A	513	THR	0	-0.036	-0.039	18.672	-0.133	-0.133	0.000	0.000	0.000	0.000
9	A	514	LYS	1	0.898	0.947	21.976	-10.372	-10.372	0.000	0.000	0.000	0.000
10	A	515	LYS	1	0.903	0.956	25.358	-10.190	-10.190	0.000	0.000	0.000	0.000
11	A	516	GLY	0	0.029	0.027	22.681	-0.158	-0.158	0.000	0.000	0.000	0.000
12	A	517	PHE	0	-0.014	-0.004	20.383	0.350	0.350	0.000	0.000	0.000	0.000
13	A	518	LEU	0	0.011	0.004	15.202	0.340	0.340	0.000	0.000	0.000	0.000
14	A	519	LYS	1	0.842	0.927	13.463	-16.935	-16.935	0.000	0.000	0.000	0.000
15	A	520	ARG	1	0.879	0.928	5.324	-28.516	-28.484	-0.001	0.000	-0.030	0.000
16	A	521	LEU	0	0.028	0.018	9.062	-0.994	-0.994	0.000	0.000	0.000	0.000
17	A	522	SER	0	0.087	0.053	5.045	2.635	2.635	0.000	0.000	0.000	0.000
18	A	523	GLN	0	0.079	0.016	5.563	-5.312	-5.312	0.000	0.000	0.000	0.000
19	A	524	ASN	0	-0.019	-0.013	5.997	-3.194	-3.194	0.000	0.000	0.000	0.000
20	A	525	GLU	-1	-0.893	-0.939	8.371	19.909	19.909	0.000	0.000	0.000	0.000
21	A	526	TYR	0	-0.048	-0.013	10.378	-2.784	-2.784	0.000	0.000	0.000	0.000
22	A	527	LYS	1	0.843	0.916	12.290	-19.685	-19.685	0.000	0.000	0.000	0.000
23	A	528	LEU	0	0.002	0.010	15.337	-0.775	-0.775	0.000	0.000	0.000	0.000
24	A	529	GLN	0	-0.004	0.000	17.058	-1.502	-1.502	0.000	0.000	0.000	0.000
25	A	530	GLY	0	-0.005	-0.003	20.595	0.296	0.296	0.000	0.000	0.000	0.000
26	A	531	THR	0	-0.016	-0.016	23.092	0.255	0.255	0.000	0.000	0.000	0.000
27	A	532	GLY	0	0.026	0.013	25.061	-0.325	-0.325	0.000	0.000	0.000	0.000
28	A	533	GLY	0	-0.009	0.003	25.560	-0.396	-0.396	0.000	0.000	0.000	0.000
29	A	534	LYS	1	0.935	0.966	25.824	-9.811	-9.811	0.000	0.000	0.000	0.000
30	A	535	GLY	0	0.019	0.026	21.553	0.079	0.079	0.000	0.000	0.000	0.000
31	A	536	LEU	0	-0.016	-0.012	18.359	-0.600	-0.600	0.000	0.000	0.000	0.000
32	A	537	SER	0	0.007	0.000	19.554	0.254	0.254	0.000	0.000	0.000	0.000
33	A	538	SER	0	0.019	-0.008	15.699	0.369	0.369	0.000	0.000	0.000	0.000
34	A	539	PHE	0	0.001	-0.016	16.599	0.941	0.941	0.000	0.000	0.000	0.000
35	A	540	ASP	-1	-0.945	-0.948	19.079	11.150	11.150	0.000	0.000	0.000	0.000
36	A	541	LEU	0	-0.025	0.004	21.848	0.052	0.052	0.000	0.000	0.000	0.000
37	A	542	ASN	0	0.016	-0.005	24.250	-0.229	-0.229	0.000	0.000	0.000	0.000
38	A	543	ASP	-1	-0.896	-0.953	27.472	9.541	9.541	0.000	0.000	0.000	0.000
39	A	544	GLY	0	-0.061	-0.041	30.277	-0.096	-0.096	0.000	0.000	0.000	0.000
40	A	545	ASP	-1	-0.791	-0.877	24.448	11.776	11.776	0.000	0.000	0.000	0.000
41	A	546	GLU	-1	-0.946	-0.981	24.912	10.580	10.580	0.000	0.000	0.000	0.000
42	A	547	ILE	0	-0.032	-0.013	18.957	0.225	0.225	0.000	0.000	0.000	0.000
43	A	548	VAL	0	-0.013	-0.016	21.661	-0.432	-0.432	0.000	0.000	0.000	0.000
44	A	549	ILE	0	-0.028	0.005	17.265	0.083	0.083	0.000	0.000	0.000	0.000
45	A	550	ALA	0	0.011	0.003	15.629	0.238	0.238	0.000	0.000	0.000	0.000
46	A	551	LEU	0	-0.047	-0.016	12.620	-0.445	-0.445	0.000	0.000	0.000	0.000
47	A	552	CYS	0	-0.033	0.008	8.969	0.563	0.563	0.000	0.000	0.000	0.000
48	A	553	VAL	0	-0.015	-0.008	7.599	-1.140	-1.140	0.000	0.000	0.000	0.000
49	A	554	ASN	0	0.057	0.033	2.162	-3.691	-4.507	3.438	-0.934	-1.688	0.002
50	A	555	THR	0	-0.013	-0.020	3.300	-4.784	-3.217	0.122	-0.647	-1.042	-0.001
51	A	556	HIS	0	-0.010	-0.016	4.948	-4.855	-4.689	-0.001	-0.004	-0.161	0.000
52	A	557	ASP	-1	-0.807	-0.888	7.097	29.574	29.574	0.000	0.000	0.000	0.000
53	A	558	TYR	0	-0.014	-0.004	9.537	-0.939	-0.939	0.000	0.000	0.000	0.000
54	A	559	LEU	0	-0.014	-0.018	11.190	0.644	0.644	0.000	0.000	0.000	0.000
55	A	560	PHE	0	0.008	-0.005	14.513	-1.074	-1.074	0.000	0.000	0.000	0.000
56	A	561	MET	0	-0.002	0.007	17.602	0.301	0.301	0.000	0.000	0.000	0.000
57	A	562	ILE	0	-0.014	-0.013	20.138	-0.542	-0.542	0.000	0.000	0.000	0.000
58	A	563	SER	0	0.019	-0.008	23.815	0.036	0.036	0.000	0.000	0.000	0.000
59	A	564	ASN	0	0.013	0.003	26.382	0.059	0.059	0.000	0.000	0.000	0.000
60	A	565	GLU	-1	-0.928	-0.955	29.516	8.958	8.958	0.000	0.000	0.000	0.000
61	A	566	GLY	0	-0.037	-0.023	29.439	-0.187	-0.187	0.000	0.000	0.000	0.000
62	A	567	LYS	1	0.899	0.960	27.721	-9.627	-9.627	0.000	0.000	0.000	0.000
63	A	568	LEU	0	-0.022	0.006	22.013	0.329	0.329	0.000	0.000	0.000	0.000
64	A	569	TYR	0	-0.035	-0.048	21.148	-0.213	-0.213	0.000	0.000	0.000	0.000
65	A	570	LEU	0	-0.032	-0.028	16.671	0.375	0.375	0.000	0.000	0.000	0.000
66	A	571	ILE	0	0.027	0.037	13.933	-0.613	-0.613	0.000	0.000	0.000	0.000
67	A	572	ASN	0	-0.028	-0.011	10.508	-0.926	-0.926	0.000	0.000	0.000	0.000
68	A	573	ALA	0	0.031	0.008	7.856	-0.681	-0.681	0.000	0.000	0.000	0.000
69	A	574	TYR	0	-0.023	-0.019	7.047	0.077	0.077	0.000	0.000	0.000	0.000
70	A	575	GLU	-1	-0.906	-0.949	8.600	16.531	16.531	0.000	0.000	0.000	0.000
71	A	576	ILE	0	-0.029	-0.003	10.961	-1.287	-1.287	0.000	0.000	0.000	0.000
72	A	577	LYS	1	0.933	0.957	10.566	-13.226	-13.226	0.000	0.000	0.000	0.000
73	A	578	ASP	-1	-0.882	-0.934	7.010	27.722	27.722	0.000	0.000	0.000	0.000
74	A	586	GLN	0	0.049	0.027	15.189	0.544	0.544	0.000	0.000	0.000	0.000
75	A	587	ASN	0	0.022	0.007	18.890	0.384	0.384	0.000	0.000	0.000	0.000
76	A	588	ILE	0	0.053	0.009	18.138	0.219	0.219	0.000	0.000	0.000	0.000
77	A	589	SER	0	-0.009	-0.007	20.444	0.067	0.067	0.000	0.000	0.000	0.000
78	A	590	GLU	-1	-0.968	-0.977	20.519	12.484	12.484	0.000	0.000	0.000	0.000
79	A	591	LEU	0	-0.092	-0.044	15.584	0.345	0.345	0.000	0.000	0.000	0.000
80	A	592	ILE	0	-0.046	-0.015	19.596	0.085	0.085	0.000	0.000	0.000	0.000
81	A	593	ASN	0	-0.040	-0.025	22.076	-0.377	-0.377	0.000	0.000	0.000	0.000
82	A	594	LEU	0	-0.015	-0.006	23.808	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	595	GLY	0	0.014	0.004	27.253	-0.261	-0.261	0.000	0.000	0.000	0.000
84	A	596	ASP	-1	-0.891	-0.949	30.283	8.777	8.777	0.000	0.000	0.000	0.000
85	A	597	GLN	0	-0.075	-0.039	32.293	0.055	0.055	0.000	0.000	0.000	0.000
86	A	598	GLU	-1	-0.761	-0.830	27.786	10.555	10.555	0.000	0.000	0.000	0.000
87	A	599	GLU	-1	-0.874	-0.945	26.157	10.640	10.640	0.000	0.000	0.000	0.000
88	A	600	ILE	0	-0.037	-0.026	20.419	-0.094	-0.094	0.000	0.000	0.000	0.000
89	A	601	LEU	0	-0.026	-0.014	23.825	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	602	THR	0	-0.018	-0.026	21.558	0.421	0.421	0.000	0.000	0.000	0.000
91	A	603	ILE	0	0.042	0.010	15.467	-0.076	-0.076	0.000	0.000	0.000	0.000
92	A	604	LYS	1	0.872	0.963	14.761	-18.572	-18.572	0.000	0.000	0.000	0.000
93	A	605	ASN	0	-0.027	-0.019	9.704	-2.251	-2.251	0.000	0.000	0.000	0.000
94	A	606	SER	0	-0.030	-0.029	12.965	-0.636	-0.636	0.000	0.000	0.000	0.000
95	A	607	LYS	1	0.976	0.996	9.479	-27.891	-27.891	0.000	0.000	0.000	0.000
96	A	608	ASP	-1	-0.858	-0.929	11.288	20.137	20.137	0.000	0.000	0.000	0.000
97	A	609	LEU	0	-0.077	-0.031	14.222	-0.761	-0.761	0.000	0.000	0.000	0.000
98	A	610	THR	0	0.008	-0.008	17.137	-0.247	-0.247	0.000	0.000	0.000	0.000
99	A	611	ASP	-1	-0.848	-0.936	19.839	12.313	12.313	0.000	0.000	0.000	0.000
100	A	612	ASP	-1	-1.056	-1.036	20.700	14.649	14.649	0.000	0.000	0.000	0.000
101	A	613	ALA	0	0.047	0.046	18.954	0.037	0.037	0.000	0.000	0.000	0.000
102	A	614	TYR	0	-0.004	-0.023	20.942	-0.594	-0.594	0.000	0.000	0.000	0.000
103	A	615	LEU	0	0.022	0.026	20.364	0.522	0.522	0.000	0.000	0.000	0.000
104	A	616	LEU	0	-0.053	-0.036	22.418	-0.836	-0.836	0.000	0.000	0.000	0.000
105	A	617	LEU	0	0.021	0.010	23.536	0.403	0.403	0.000	0.000	0.000	0.000
106	A	618	THR	0	0.008	0.003	25.912	-0.283	-0.283	0.000	0.000	0.000	0.000
107	A	619	THR	0	-0.041	-0.024	28.113	0.173	0.173	0.000	0.000	0.000	0.000
108	A	620	ALA	0	0.068	0.040	30.840	-0.067	-0.067	0.000	0.000	0.000	0.000
109	A	621	SER	0	-0.064	-0.061	32.502	-0.166	-0.166	0.000	0.000	0.000	0.000
110	A	622	GLY	0	0.018	0.004	33.685	-0.227	-0.227	0.000	0.000	0.000	0.000
111	A	623	LYS	1	0.837	0.931	33.447	-8.419	-8.419	0.000	0.000	0.000	0.000
112	A	624	ILE	0	0.017	0.010	27.775	0.267	0.267	0.000	0.000	0.000	0.000
113	A	625	ALA	0	-0.028	-0.015	28.988	-0.437	-0.437	0.000	0.000	0.000	0.000
114	A	626	ARG	1	0.905	0.961	26.305	-10.484	-10.484	0.000	0.000	0.000	0.000
115	A	627	PHE	0	0.008	0.000	25.546	-0.527	-0.527	0.000	0.000	0.000	0.000
116	A	628	GLU	-1	-0.850	-0.922	24.889	11.599	11.599	0.000	0.000	0.000	0.000
117	A	629	SER	0	-0.027	-0.010	19.941	0.099	0.099	0.000	0.000	0.000	0.000
118	A	630	THR	0	0.027	0.001	21.863	0.139	0.139	0.000	0.000	0.000	0.000
119	A	631	ASP	-1	-0.862	-0.914	23.309	10.814	10.814	0.000	0.000	0.000	0.000
120	A	632	PHE	0	-0.083	-0.039	22.115	-0.436	-0.436	0.000	0.000	0.000	0.000
121	A	633	LYS	1	1.002	0.999	20.715	-13.339	-13.339	0.000	0.000	0.000	0.000
122	A	634	ALA	0	-0.028	0.004	21.957	0.130	0.130	0.000	0.000	0.000	0.000
123	A	635	VAL	0	0.063	0.016	23.082	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	636	LYS	1	0.950	0.971	24.829	-10.158	-10.158	0.000	0.000	0.000	0.000
125	A	637	SER	0	-0.078	-0.091	26.340	-0.370	-0.370	0.000	0.000	0.000	0.000
126	A	638	ARG	1	0.821	0.935	17.784	-14.627	-14.627	0.000	0.000	0.000	0.000
127	A	639	GLY	0	0.150	0.074	23.500	0.373	0.373	0.000	0.000	0.000	0.000
128	A	640	VAL	0	-0.085	-0.013	26.264	-0.464	-0.464	0.000	0.000	0.000	0.000
129	A	641	ILE	0	0.020	0.006	28.427	0.261	0.261	0.000	0.000	0.000	0.000
130	A	642	VAL	0	-0.001	-0.004	26.610	-0.103	-0.103	0.000	0.000	0.000	0.000
131	A	643	ILE	0	-0.023	-0.012	29.534	-0.147	-0.147	0.000	0.000	0.000	0.000
132	A	644	LYS	1	0.970	0.989	31.728	-7.808	-7.808	0.000	0.000	0.000	0.000
133	A	645	LEU	0	-0.004	-0.004	31.330	-0.054	-0.054	0.000	0.000	0.000	0.000
134	A	646	ASN	0	-0.033	-0.023	35.684	-0.246	-0.246	0.000	0.000	0.000	0.000
135	A	647	ASP	-1	-0.829	-0.945	38.211	7.613	7.613	0.000	0.000	0.000	0.000
136	A	648	LYS	1	0.881	0.944	37.561	-7.638	-7.638	0.000	0.000	0.000	0.000
137	A	649	ASP	-1	-0.774	-0.840	34.263	9.298	9.298	0.000	0.000	0.000	0.000
138	A	650	PHE	0	0.000	-0.009	29.315	0.023	0.023	0.000	0.000	0.000	0.000
139	A	651	VAL	0	0.021	-0.001	25.522	-0.082	-0.082	0.000	0.000	0.000	0.000
140	A	652	THR	0	-0.054	-0.030	26.864	0.175	0.175	0.000	0.000	0.000	0.000
141	A	653	SER	0	-0.024	-0.014	22.757	0.530	0.530	0.000	0.000	0.000	0.000
142	A	654	ALA	0	0.052	0.013	20.285	-0.483	-0.483	0.000	0.000	0.000	0.000
143	A	655	GLU	-1	-0.852	-0.923	18.245	17.129	17.129	0.000	0.000	0.000	0.000
144	A	656	ILE	0	-0.020	-0.009	16.327	-0.584	-0.584	0.000	0.000	0.000	0.000
145	A	657	VAL	0	-0.031	-0.015	18.850	0.231	0.231	0.000	0.000	0.000	0.000
146	A	658	PHE	0	-0.002	-0.001	16.423	0.151	0.151	0.000	0.000	0.000	0.000
147	A	659	LYS	1	0.935	0.951	22.257	-12.664	-12.664	0.000	0.000	0.000	0.000
148	A	660	ASP	-1	-0.882	-0.934	25.693	10.804	10.804	0.000	0.000	0.000	0.000
149	A	661	GLU	-1	-0.783	-0.867	20.959	15.163	15.163	0.000	0.000	0.000	0.000
150	A	662	LYS	1	0.913	0.960	25.390	-11.037	-11.037	0.000	0.000	0.000	0.000
151	A	663	VAL	0	0.017	0.003	23.896	0.588	0.588	0.000	0.000	0.000	0.000
152	A	664	ILE	0	0.004	-0.008	24.216	-0.594	-0.594	0.000	0.000	0.000	0.000
153	A	665	CYS	0	-0.043	-0.007	26.460	0.364	0.364	0.000	0.000	0.000	0.000
154	A	666	LEU	0	0.030	0.007	26.644	-0.267	-0.267	0.000	0.000	0.000	0.000
155	A	667	SER	0	0.000	-0.036	29.431	0.109	0.109	0.000	0.000	0.000	0.000
156	A	668	LYS	1	1.016	1.015	31.383	-9.067	-9.067	0.000	0.000	0.000	0.000
157	A	669	LYS	1	0.761	0.879	32.368	-8.002	-8.002	0.000	0.000	0.000	0.000
158	A	670	GLY	0	0.022	0.008	32.264	-0.187	-0.187	0.000	0.000	0.000	0.000
159	A	671	SER	0	-0.064	-0.022	33.352	-0.120	-0.120	0.000	0.000	0.000	0.000
160	A	672	ALA	0	0.044	0.011	30.485	0.281	0.281	0.000	0.000	0.000	0.000
161	A	673	PHE	0	-0.063	-0.037	31.521	-0.374	-0.374	0.000	0.000	0.000	0.000
162	A	674	ILE	0	0.041	0.030	28.340	0.320	0.320	0.000	0.000	0.000	0.000
163	A	675	PHE	0	0.021	-0.004	29.981	-0.455	-0.455	0.000	0.000	0.000	0.000
164	A	676	ASN	0	0.006	-0.007	29.352	0.503	0.503	0.000	0.000	0.000	0.000
165	A	677	SER	0	0.036	0.021	26.361	-0.324	-0.324	0.000	0.000	0.000	0.000
166	A	678	ARG	1	0.926	0.960	28.505	-10.024	-10.024	0.000	0.000	0.000	0.000
167	A	679	ASP	-1	-0.961	-0.980	30.629	8.973	8.973	0.000	0.000	0.000	0.000
168	A	680	VAL	0	-0.096	-0.037	29.920	-0.356	-0.356	0.000	0.000	0.000	0.000
169	A	681	ARG	1	0.952	0.975	31.489	-8.162	-8.162	0.000	0.000	0.000	0.000
170	A	682	LEU	0	0.049	0.028	28.657	0.101	0.101	0.000	0.000	0.000	0.000
171	A	683	THR	0	-0.100	-0.048	30.910	-0.446	-0.446	0.000	0.000	0.000	0.000
172	A	684	ASN	0	0.097	0.046	30.871	0.463	0.463	0.000	0.000	0.000	0.000
173	A	685	ARG	1	0.942	0.974	30.055	-9.668	-9.668	0.000	0.000	0.000	0.000
174	A	686	GLY	0	-0.017	-0.010	31.517	-0.293	-0.293	0.000	0.000	0.000	0.000
175	A	687	THR	0	-0.001	0.013	32.245	-0.429	-0.429	0.000	0.000	0.000	0.000
176	A	688	GLN	0	0.034	0.015	34.302	0.067	0.067	0.000	0.000	0.000	0.000
177	A	689	GLY	0	0.052	0.032	33.574	0.087	0.087	0.000	0.000	0.000	0.000
178	A	690	VAL	0	-0.097	-0.054	33.746	-0.401	-0.401	0.000	0.000	0.000	0.000
179	A	691	CYS	0	-0.011	-0.017	34.706	0.133	0.133	0.000	0.000	0.000	0.000
180	A	692	GLY	0	0.066	0.035	32.826	0.039	0.039	0.000	0.000	0.000	0.000
181	A	693	MET	0	-0.040	-0.004	32.378	0.053	0.053	0.000	0.000	0.000	0.000
182	A	694	LYS	1	0.954	0.987	35.057	-7.451	-7.451	0.000	0.000	0.000	0.000
183	A	695	LEU	0	-0.004	0.001	34.517	0.057	0.057	0.000	0.000	0.000	0.000
184	A	696	LYS	1	0.922	0.953	38.657	-7.782	-7.782	0.000	0.000	0.000	0.000
185	A	697	GLU	-1	-0.848	-0.927	40.361	7.045	7.045	0.000	0.000	0.000	0.000
186	A	698	GLY	0	0.027	-0.005	40.365	0.005	0.005	0.000	0.000	0.000	0.000
187	A	699	ASP	-1	-0.871	-0.910	35.381	9.092	9.092	0.000	0.000	0.000	0.000
188	A	700	LEU	0	0.004	0.014	30.695	-0.109	-0.109	0.000	0.000	0.000	0.000
189	A	701	PHE	0	-0.029	-0.013	29.031	0.135	0.135	0.000	0.000	0.000	0.000
190	A	702	VAL	0	-0.004	-0.011	27.540	0.068	0.068	0.000	0.000	0.000	0.000
191	A	703	LYS	1	0.877	0.933	19.200	-14.706	-14.706	0.000	0.000	0.000	0.000
192	A	704	VAL	0	-0.002	0.005	23.770	-0.505	-0.505	0.000	0.000	0.000	0.000
193	A	705	LEU	0	-0.022	-0.013	20.803	0.589	0.589	0.000	0.000	0.000	0.000
194	A	706	SER	0	0.038	0.016	19.800	-0.887	-0.887	0.000	0.000	0.000	0.000
195	A	707	VAL	0	-0.056	-0.015	21.163	0.374	0.374	0.000	0.000	0.000	0.000
196	A	708	LYS	1	0.922	0.956	16.746	-17.176	-17.176	0.000	0.000	0.000	0.000
197	A	709	GLU	-1	-0.908	-0.954	20.074	14.007	14.007	0.000	0.000	0.000	0.000
198	A	710	ASN	0	-0.083	-0.036	18.176	0.453	0.453	0.000	0.000	0.000	0.000
199	A	711	PRO	0	0.043	0.031	21.147	-0.653	-0.653	0.000	0.000	0.000	0.000
200	A	712	TYR	0	-0.020	-0.012	22.954	-0.850	-0.850	0.000	0.000	0.000	0.000
201	A	713	LEU	0	0.012	0.017	22.868	0.601	0.601	0.000	0.000	0.000	0.000
202	A	714	LEU	0	-0.014	-0.007	21.117	-0.586	-0.586	0.000	0.000	0.000	0.000
203	A	715	ILE	0	-0.027	-0.017	23.464	0.297	0.297	0.000	0.000	0.000	0.000
204	A	716	VAL	0	0.033	0.005	23.317	-0.141	-0.141	0.000	0.000	0.000	0.000
205	A	717	SER	0	-0.045	-0.039	26.176	-0.041	-0.041	0.000	0.000	0.000	0.000
206	A	718	GLU	-1	-0.764	-0.891	28.126	9.756	9.756	0.000	0.000	0.000	0.000
207	A	719	ASN	0	-0.047	-0.021	29.465	0.196	0.196	0.000	0.000	0.000	0.000
208	A	720	GLY	0	0.025	0.017	27.234	-0.098	-0.098	0.000	0.000	0.000	0.000
209	A	721	TYR	0	-0.050	-0.034	27.932	-0.049	-0.049	0.000	0.000	0.000	0.000
210	A	722	GLY	0	0.039	0.024	26.149	0.317	0.317	0.000	0.000	0.000	0.000
211	A	723	LYS	1	0.717	0.837	27.043	-10.242	-10.242	0.000	0.000	0.000	0.000
212	A	724	ARG	1	0.874	0.965	22.742	-12.355	-12.355	0.000	0.000	0.000	0.000
213	A	725	LEU	0	-0.036	-0.021	26.625	-0.594	-0.594	0.000	0.000	0.000	0.000
214	A	726	ASN	0	0.053	0.036	27.503	0.349	0.349	0.000	0.000	0.000	0.000
215	A	727	MET	0	0.069	0.034	23.928	-0.495	-0.495	0.000	0.000	0.000	0.000
216	A	728	SER	0	-0.024	-0.017	28.219	-0.349	-0.349	0.000	0.000	0.000	0.000
217	A	729	LYS	1	0.854	0.921	31.413	-9.946	-9.946	0.000	0.000	0.000	0.000
218	A	730	ILE	0	-0.015	0.000	28.317	-0.227	-0.227	0.000	0.000	0.000	0.000
219	A	731	SER	0	-0.002	-0.005	32.367	0.029	0.029	0.000	0.000	0.000	0.000
220	A	732	GLU	-1	-0.872	-0.931	32.142	10.090	10.090	0.000	0.000	0.000	0.000
221	A	733	LEU	0	-0.070	-0.036	34.494	-0.378	-0.378	0.000	0.000	0.000	0.000
222	A	734	LYS	1	0.994	0.988	35.287	-7.478	-7.478	0.000	0.000	0.000	0.000
223	A	735	ARG	1	0.929	0.964	33.901	-8.669	-8.669	0.000	0.000	0.000	0.000
224	A	736	GLY	0	-0.017	-0.002	35.473	-0.253	-0.253	0.000	0.000	0.000	0.000
225	A	737	ALA	0	-0.008	0.009	36.477	-0.241	-0.241	0.000	0.000	0.000	0.000
226	A	738	THR	0	-0.030	-0.021	36.857	0.018	0.018	0.000	0.000	0.000	0.000
227	A	739	GLY	0	0.026	0.026	35.685	0.213	0.213	0.000	0.000	0.000	0.000
228	A	740	TYR	0	-0.040	-0.026	35.979	-0.349	-0.349	0.000	0.000	0.000	0.000
229	A	741	THR	0	-0.009	-0.008	35.553	0.259	0.259	0.000	0.000	0.000	0.000
230	A	742	SER	0	0.002	0.004	31.828	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	743	TYR	0	0.039	0.004	30.227	0.238	0.238	0.000	0.000	0.000	0.000
232	A	744	LYS	1	0.876	0.957	33.718	-8.328	-8.328	0.000	0.000	0.000	0.000
233	A	745	LYS	1	0.979	0.985	36.214	-7.599	-7.599	0.000	0.000	0.000	0.000
234	A	746	SER	0	0.004	-0.008	38.387	-0.080	-0.080	0.000	0.000	0.000	0.000
235	A	747	ASP	-1	-0.703	-0.807	36.823	8.255	8.255	0.000	0.000	0.000	0.000
236	A	748	LYS	1	1.015	1.004	37.558	-7.334	-7.334	0.000	0.000	0.000	0.000
237	A	749	LYS	1	0.896	0.952	36.488	-8.125	-8.125	0.000	0.000	0.000	0.000
238	A	750	ALA	0	0.020	0.015	32.974	0.145	0.145	0.000	0.000	0.000	0.000
239	A	751	GLY	0	0.059	0.053	32.757	0.297	0.297	0.000	0.000	0.000	0.000
240	A	752	SER	0	-0.109	-0.066	32.794	-0.069	-0.069	0.000	0.000	0.000	0.000
241	A	753	VAL	0	-0.012	-0.009	28.072	0.213	0.213	0.000	0.000	0.000	0.000
242	A	754	VAL	0	-0.049	-0.021	25.321	-0.234	-0.234	0.000	0.000	0.000	0.000
243	A	755	ASP	-1	-0.701	-0.842	20.810	14.952	14.952	0.000	0.000	0.000	0.000
244	A	756	ALA	0	-0.049	-0.033	22.547	-0.473	-0.473	0.000	0.000	0.000	0.000
245	A	757	ILE	0	-0.002	0.020	17.279	0.532	0.532	0.000	0.000	0.000	0.000
246	A	758	ALA	0	0.023	0.020	19.688	-0.686	-0.686	0.000	0.000	0.000	0.000
247	A	759	VAL	0	-0.050	-0.029	17.713	1.055	1.055	0.000	0.000	0.000	0.000
248	A	760	SER	0	0.077	0.025	17.805	-1.313	-1.313	0.000	0.000	0.000	0.000
249	A	761	GLU	-1	-0.938	-0.988	18.943	13.170	13.170	0.000	0.000	0.000	0.000
250	A	762	ASP	-1	-0.872	-0.942	16.958	16.019	16.019	0.000	0.000	0.000	0.000
251	A	763	ASP	-1	-0.827	-0.896	14.397	21.254	21.254	0.000	0.000	0.000	0.000
252	A	764	GLU	-1	-0.847	-0.927	12.593	22.229	22.229	0.000	0.000	0.000	0.000
253	A	765	ILE	0	-0.040	-0.028	13.732	0.906	0.906	0.000	0.000	0.000	0.000
254	A	766	LEU	0	-0.002	-0.007	13.205	-0.183	-0.183	0.000	0.000	0.000	0.000
255	A	767	LEU	0	-0.054	-0.021	16.281	-0.586	-0.586	0.000	0.000	0.000	0.000
256	A	768	VAL	0	0.062	0.016	16.652	0.181	0.181	0.000	0.000	0.000	0.000
257	A	769	SER	0	-0.047	-0.055	19.857	-0.235	-0.235	0.000	0.000	0.000	0.000
258	A	770	LYS	1	1.010	1.008	22.224	-10.090	-10.090	0.000	0.000	0.000	0.000
259	A	771	ARG	1	0.926	0.979	24.155	-9.967	-9.967	0.000	0.000	0.000	0.000
260	A	772	SER	0	0.025	0.012	19.376	0.250	0.250	0.000	0.000	0.000	0.000
261	A	773	LYS	1	0.862	0.969	19.628	-11.352	-11.352	0.000	0.000	0.000	0.000
262	A	774	ALA	0	0.043	0.026	16.528	0.135	0.135	0.000	0.000	0.000	0.000
263	A	775	LEU	0	-0.024	-0.021	18.594	-0.249	-0.249	0.000	0.000	0.000	0.000
264	A	776	ARG	1	0.859	0.956	9.712	-26.519	-26.519	0.000	0.000	0.000	0.000
265	A	777	THR	0	-0.014	-0.024	16.865	-0.867	-0.867	0.000	0.000	0.000	0.000
266	A	778	VAL	0	0.035	0.022	16.946	0.940	0.940	0.000	0.000	0.000	0.000
267	A	779	ALA	0	0.027	0.005	18.140	-1.010	-1.010	0.000	0.000	0.000	0.000
268	A	780	GLY	0	0.041	0.008	20.001	-0.838	-0.838	0.000	0.000	0.000	0.000
269	A	781	LYS	1	0.864	0.943	21.248	-14.777	-14.777	0.000	0.000	0.000	0.000
270	A	782	VAL	0	-0.023	0.011	22.597	-0.606	-0.606	0.000	0.000	0.000	0.000
271	A	783	SER	0	0.002	-0.005	25.232	-0.044	-0.044	0.000	0.000	0.000	0.000
272	A	784	GLU	-1	-0.841	-0.918	28.178	10.691	10.691	0.000	0.000	0.000	0.000
273	A	785	GLN	0	-0.020	-0.015	29.358	-0.473	-0.473	0.000	0.000	0.000	0.000
274	A	786	GLY	0	0.010	0.007	32.251	0.112	0.112	0.000	0.000	0.000	0.000
275	A	787	LYS	1	1.020	1.003	34.076	-8.326	-8.326	0.000	0.000	0.000	0.000
276	A	788	ASP	-1	-0.871	-0.935	35.207	8.231	8.231	0.000	0.000	0.000	0.000
277	A	789	ALA	0	-0.050	-0.011	34.282	-0.124	-0.124	0.000	0.000	0.000	0.000
278	A	790	ARG	1	0.842	0.886	33.572	-8.565	-8.565	0.000	0.000	0.000	0.000
279	A	791	GLY	0	-0.008	0.017	30.550	0.308	0.308	0.000	0.000	0.000	0.000
280	A	792	ILE	0	-0.014	-0.013	27.294	-0.433	-0.433	0.000	0.000	0.000	0.000
281	A	793	GLN	0	0.009	-0.005	29.325	0.181	0.181	0.000	0.000	0.000	0.000
282	A	794	VAL	0	0.006	0.003	23.279	0.078	0.078	0.000	0.000	0.000	0.000
283	A	795	LEU	0	0.028	0.022	22.569	0.362	0.362	0.000	0.000	0.000	0.000
284	A	796	PHE	0	-0.032	-0.029	25.824	-0.428	-0.428	0.000	0.000	0.000	0.000
285	A	797	LEU	0	-0.029	-0.013	25.997	0.281	0.281	0.000	0.000	0.000	0.000
286	A	798	ASP	-1	-0.944	-0.973	29.256	8.952	8.952	0.000	0.000	0.000	0.000
287	A	799	ASN	0	-0.017	-0.007	30.616	0.035	0.035	0.000	0.000	0.000	0.000
288	A	800	ASP	-1	-0.770	-0.876	26.263	11.704	11.704	0.000	0.000	0.000	0.000
289	A	801	SER	0	-0.022	-0.013	27.816	-0.355	-0.355	0.000	0.000	0.000	0.000
290	A	802	LEU	0	-0.038	-0.020	22.595	0.342	0.342	0.000	0.000	0.000	0.000
291	A	803	VAL	0	-0.056	-0.024	22.285	-0.427	-0.427	0.000	0.000	0.000	0.000
292	A	804	SER	0	-0.041	-0.013	18.008	-0.060	-0.060	0.000	0.000	0.000	0.000
293	A	805	VAL	0	0.010	-0.004	18.762	-0.023	-0.023	0.000	0.000	0.000	0.000
294	A	806	SER	0	-0.015	-0.003	13.929	0.649	0.649	0.000	0.000	0.000	0.000
295	A	807	LYS	1	0.846	0.920	12.255	-20.730	-20.730	0.000	0.000	0.000	0.000
296	A	808	PHE	0	0.007	-0.006	9.536	0.989	0.989	0.000	0.000	0.000	0.000
297	A	809	ILE	0	-0.024	0.002	4.962	-0.123	-0.007	-0.001	-0.003	-0.112	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:506:GLU)